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 254l_1_A DATA FIRST_RESID 1 DATA SEQUENCE MNIFEMLRID EGLRLKIYKS TEGYYTIGIG HLLTKSPSLN AAKSELDKAI DATA SEQUENCE GRNTNGVITK DEAEKLFNQD VDAAVRGILR NAKLKPVYDS LDAVRRAALI DATA SEQUENCE NMVFQMGETG VAGFTNSLRM LQQKRWDEAA VNLAKSRWYN QTPNRAKRVI DATA SEQUENCE TTFRTGTWDA YKNL 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 0.000 175.758 176.300 -0.903 0.000 1.140 1 M CA 0.000 54.769 55.300 -0.885 0.000 0.988 1 M CB 0.000 31.772 32.600 -1.380 0.000 1.302 2 N N 1.700 119.964 118.700 -0.727 0.000 2.934 2 N HA 0.476 5.215 4.740 -0.001 0.000 0.253 2 N C -0.135 175.202 175.510 -0.289 0.000 1.466 2 N CA -0.639 52.193 53.050 -0.363 0.000 0.858 2 N CB 0.357 38.800 38.487 -0.073 0.000 1.459 2 N HN 0.673 nan 8.380 nan 0.000 0.532 3 I N -0.291 120.215 120.570 -0.107 0.000 2.264 3 I HA -0.035 4.134 4.170 -0.001 0.000 0.248 3 I C 1.077 177.033 176.117 -0.268 0.000 1.111 3 I CA 1.433 62.615 61.300 -0.197 0.000 1.382 3 I CB -0.532 37.315 38.000 -0.255 0.000 1.060 3 I HN 0.601 nan 8.210 nan 0.000 0.418 4 F N 0.988 120.871 119.950 -0.111 0.000 2.075 4 F HA -0.162 4.364 4.527 -0.001 0.000 0.297 4 F C 2.543 178.387 175.800 0.073 0.000 1.113 4 F CA 1.940 59.930 58.000 -0.016 0.000 1.218 4 F CB -0.833 38.131 39.000 -0.059 0.000 0.984 4 F HN 0.092 nan 8.300 nan 0.000 0.472 5 E N -0.213 120.052 120.200 0.109 0.000 2.110 5 E HA -0.245 4.104 4.350 -0.001 0.000 0.193 5 E C 2.193 178.736 176.600 -0.094 0.000 0.988 5 E CA 1.180 57.574 56.400 -0.011 0.000 0.804 5 E CB -0.254 29.362 29.700 -0.140 0.000 0.745 5 E HN 0.425 nan 8.360 nan 0.000 0.458 6 M N 0.599 120.063 119.600 -0.226 0.000 2.067 6 M HA -0.175 4.305 4.480 -0.001 0.000 0.260 6 M C 2.107 178.316 176.300 -0.152 0.000 1.069 6 M CA 1.529 56.621 55.300 -0.348 0.000 1.117 6 M CB 0.015 32.364 32.600 -0.418 0.000 1.334 6 M HN 0.122 nan 8.290 nan 0.000 0.407 7 L N -0.265 120.890 121.223 -0.113 0.000 2.201 7 L HA -0.170 4.169 4.340 -0.001 0.000 0.212 7 L C 2.535 179.345 176.870 -0.100 0.000 1.105 7 L CA 0.812 55.582 54.840 -0.117 0.000 0.775 7 L CB -0.514 41.417 42.059 -0.215 0.000 0.913 7 L HN 0.338 nan 8.230 nan 0.000 0.440 8 R N 0.722 121.198 120.500 -0.041 0.000 2.148 8 R HA -0.109 4.231 4.340 -0.001 0.000 0.227 8 R C 1.948 178.213 176.300 -0.059 0.000 1.103 8 R CA 1.438 57.458 56.100 -0.134 0.000 0.983 8 R CB -0.374 29.900 30.300 -0.043 0.000 0.874 8 R HN 0.274 nan 8.270 nan 0.000 0.451 9 I N 0.348 120.923 120.570 0.009 0.000 2.286 9 I HA -0.202 3.967 4.170 -0.001 0.000 0.245 9 I C 1.344 177.508 176.117 0.078 0.000 1.104 9 I CA 1.357 62.695 61.300 0.063 0.000 1.397 9 I CB -0.208 37.892 38.000 0.167 0.000 1.072 9 I HN 0.174 nan 8.210 nan 0.000 0.417 10 D N 0.516 120.982 120.400 0.110 0.000 2.178 10 D HA -0.138 4.501 4.640 -0.001 0.000 0.202 10 D C 1.978 178.321 176.300 0.072 0.000 0.974 10 D CA 1.118 55.187 54.000 0.116 0.000 0.841 10 D CB -0.038 40.861 40.800 0.164 0.000 0.953 10 D HN 0.381 nan 8.370 nan 0.000 0.478 11 E N -0.004 120.213 120.200 0.029 0.000 2.389 11 E HA 0.228 4.577 4.350 -0.001 0.000 0.199 11 E C 1.397 178.002 176.600 0.008 0.000 0.978 11 E CA 0.434 56.868 56.400 0.056 0.000 0.912 11 E CB 0.884 30.628 29.700 0.075 0.000 0.907 11 E HN 0.181 nan 8.360 nan 0.000 0.494 12 G N 1.782 110.554 108.800 -0.046 0.000 2.750 12 G HA2 -0.226 3.734 3.960 -0.001 0.000 0.228 12 G HA3 -0.226 3.734 3.960 -0.001 0.000 0.228 12 G C -0.891 173.949 174.900 -0.100 0.000 1.367 12 G CA -0.101 44.953 45.100 -0.076 0.000 0.871 12 G HN 0.198 nan 8.290 nan 0.000 0.560 13 L N -0.253 120.907 121.223 -0.105 0.000 2.482 13 L HA 0.858 5.198 4.340 -0.001 0.000 0.269 13 L C -0.201 176.612 176.870 -0.094 0.000 0.967 13 L CA -0.604 54.186 54.840 -0.083 0.000 0.851 13 L CB 1.700 43.717 42.059 -0.071 0.000 1.242 13 L HN 0.793 nan 8.230 nan 0.000 0.404 14 R N 5.224 125.684 120.500 -0.067 0.000 2.532 14 R HA 0.491 4.831 4.340 -0.001 0.000 0.297 14 R C 0.086 176.428 176.300 0.071 0.000 0.984 14 R CA -0.679 55.381 56.100 -0.067 0.000 0.884 14 R CB 1.905 32.027 30.300 -0.296 0.000 1.182 14 R HN 0.731 nan 8.270 nan 0.000 0.442 15 L N 1.553 122.807 121.223 0.051 0.000 2.558 15 L HA 0.143 4.482 4.340 -0.001 0.000 0.225 15 L C 0.157 177.081 176.870 0.089 0.000 1.128 15 L CA 0.616 55.496 54.840 0.067 0.000 0.868 15 L CB -0.168 41.913 42.059 0.037 0.000 1.006 15 L HN 0.256 nan 8.230 nan 0.000 0.454 16 K N 0.431 120.902 120.400 0.118 0.000 2.281 16 K HA 0.486 4.805 4.320 -0.001 0.000 0.242 16 K C -0.236 176.493 176.600 0.215 0.000 0.971 16 K CA -0.980 55.384 56.287 0.127 0.000 0.834 16 K CB 1.952 34.517 32.500 0.108 0.000 1.181 16 K HN -0.142 nan 8.250 nan 0.000 0.435 17 I N 2.632 123.296 120.570 0.158 0.000 2.815 17 I HA -0.076 4.094 4.170 -0.001 0.000 0.291 17 I C 0.038 176.328 176.117 0.288 0.000 1.209 17 I CA 0.326 61.729 61.300 0.171 0.000 1.431 17 I CB -0.159 37.874 38.000 0.056 0.000 1.351 17 I HN 0.546 nan 8.210 nan 0.000 0.585 18 Y N 3.811 124.217 120.300 0.176 0.000 2.644 18 Y HA 0.588 5.138 4.550 -0.001 0.000 0.338 18 Y C -1.220 174.780 175.900 0.167 0.000 1.119 18 Y CA -1.631 56.561 58.100 0.154 0.000 1.060 18 Y CB 0.887 39.401 38.460 0.089 0.000 1.294 18 Y HN 0.261 nan 8.280 nan 0.000 0.472 19 K N 2.176 122.679 120.400 0.170 0.000 2.211 19 K HA 0.423 4.742 4.320 -0.001 0.000 0.275 19 K C -0.056 176.575 176.600 0.051 0.000 1.024 19 K CA -0.480 55.784 56.287 -0.037 0.000 0.887 19 K CB 1.686 34.121 32.500 -0.107 0.000 1.084 19 K HN 0.946 nan 8.250 nan 0.000 0.463 20 S N 0.719 116.370 115.700 -0.081 0.000 2.633 20 S HA -0.042 4.427 4.470 -0.001 0.000 0.257 20 S C 1.653 176.246 174.600 -0.012 0.000 1.265 20 S CA 0.239 58.455 58.200 0.027 0.000 0.980 20 S CB 0.571 63.762 63.200 -0.015 0.000 1.017 20 S HN 0.732 nan 8.310 nan 0.000 0.577 21 T N -1.705 112.858 114.554 0.014 0.000 2.929 21 T HA -0.055 4.294 4.350 -0.001 0.000 0.271 21 T C 1.025 175.656 174.700 -0.114 0.000 1.085 21 T CA 1.195 63.280 62.100 -0.025 0.000 1.125 21 T CB -0.525 68.348 68.868 0.009 0.000 0.874 21 T HN 0.644 nan 8.240 nan 0.000 0.494 22 E N 0.916 120.984 120.200 -0.220 0.000 2.479 22 E HA 0.252 4.601 4.350 -0.001 0.000 0.193 22 E C 1.531 177.706 176.600 -0.707 0.000 1.049 22 E CA 0.478 56.612 56.400 -0.443 0.000 0.870 22 E CB 0.046 29.373 29.700 -0.621 0.000 0.944 22 E HN 0.750 nan 8.360 nan 0.000 0.492 23 G N 1.380 109.893 108.800 -0.479 0.000 2.136 23 G HA2 -0.272 3.688 3.960 -0.001 0.000 0.242 23 G HA3 -0.272 3.688 3.960 -0.001 0.000 0.242 23 G C -0.329 174.316 174.900 -0.425 0.000 0.989 23 G CA 0.055 44.919 45.100 -0.395 0.000 0.682 23 G HN 0.138 nan 8.290 nan 0.000 0.522 24 Y N -0.564 119.614 120.300 -0.204 0.000 2.361 24 Y HA 0.638 5.187 4.550 -0.001 0.000 0.332 24 Y C 0.706 176.447 175.900 -0.265 0.000 1.101 24 Y CA -2.344 55.611 58.100 -0.242 0.000 1.137 24 Y CB 0.498 38.883 38.460 -0.125 0.000 1.207 24 Y HN 0.155 nan 8.280 nan 0.000 0.463 25 Y N 1.446 121.793 120.300 0.078 0.000 2.632 25 Y HA 0.257 4.806 4.550 -0.001 0.000 0.329 25 Y C 0.702 176.520 175.900 -0.138 0.000 1.174 25 Y CA 0.241 58.309 58.100 -0.053 0.000 1.469 25 Y CB 0.129 38.580 38.460 -0.016 0.000 1.242 25 Y HN 0.526 nan 8.280 nan 0.000 0.540 26 T N 4.324 118.790 114.554 -0.147 0.000 2.841 26 T HA 0.719 5.068 4.350 -0.001 0.000 0.296 26 T C -1.256 173.246 174.700 -0.330 0.000 1.166 26 T CA -0.723 61.185 62.100 -0.319 0.000 1.007 26 T CB 2.124 70.570 68.868 -0.703 0.000 1.253 26 T HN 0.516 nan 8.240 nan 0.000 0.511 27 I N -0.679 119.873 120.570 -0.030 0.000 3.093 27 I HA 0.563 4.733 4.170 -0.001 0.000 0.308 27 I C 0.594 176.913 176.117 0.336 0.000 1.303 27 I CA 0.359 61.795 61.300 0.227 0.000 0.975 27 I CB 1.579 39.682 38.000 0.172 0.000 1.286 27 I HN 0.923 nan 8.210 nan 0.000 0.459 28 G N 4.248 113.236 108.800 0.314 0.000 2.561 28 G HA2 -0.286 3.674 3.960 -0.001 0.000 0.289 28 G HA3 -0.286 3.674 3.960 -0.001 0.000 0.289 28 G C -0.042 174.966 174.900 0.180 0.000 1.169 28 G CA 0.395 45.613 45.100 0.196 0.000 0.980 28 G HN 0.744 nan 8.290 nan 0.000 0.550 29 I N 2.774 123.410 120.570 0.110 0.000 2.325 29 I HA 0.462 4.631 4.170 -0.001 0.000 0.285 29 I C 1.449 177.690 176.117 0.206 0.000 1.128 29 I CA 0.705 61.985 61.300 -0.034 0.000 1.261 29 I CB 0.106 37.758 38.000 -0.580 0.000 1.529 29 I HN 1.726 nan 8.210 nan 0.000 0.557 30 G N 2.783 111.774 108.800 0.317 0.000 2.225 30 G HA2 -0.350 3.610 3.960 -0.001 0.000 0.267 30 G HA3 -0.350 3.610 3.960 -0.001 0.000 0.267 30 G C 0.198 175.249 174.900 0.250 0.000 1.024 30 G CA 0.117 45.435 45.100 0.364 0.000 0.784 30 G HN 0.764 nan 8.290 nan 0.000 0.507 31 H N -0.335 118.828 119.070 0.155 0.000 3.004 31 H HA 0.503 5.058 4.556 -0.001 0.000 0.267 31 H C 0.748 176.077 175.328 0.003 0.000 1.165 31 H CA -0.752 55.336 56.048 0.065 0.000 1.450 31 H CB 0.295 30.117 29.762 0.101 0.000 1.488 31 H HN 0.390 nan 8.280 nan 0.000 0.478 32 L N 5.548 126.496 121.223 -0.458 0.000 2.455 32 L HA 0.051 4.390 4.340 -0.001 0.000 0.272 32 L C -0.117 176.563 176.870 -0.317 0.000 1.174 32 L CA 0.456 55.118 54.840 -0.298 0.000 0.869 32 L CB 0.311 42.227 42.059 -0.238 0.000 1.130 32 L HN 0.851 nan 8.230 nan 0.000 0.474 33 L N 3.077 124.242 121.223 -0.097 0.000 2.200 33 L HA 0.253 4.593 4.340 -0.001 0.000 0.200 33 L C 0.844 177.696 176.870 -0.030 0.000 1.072 33 L CA 0.813 55.646 54.840 -0.011 0.000 0.787 33 L CB -0.097 42.001 42.059 0.064 0.000 0.957 33 L HN 0.808 nan 8.230 nan 0.000 0.459 34 T N -2.067 112.477 114.554 -0.016 0.000 2.893 34 T HA 0.202 4.552 4.350 -0.001 0.000 0.337 34 T C -0.409 174.225 174.700 -0.109 0.000 1.587 34 T CA -0.635 61.434 62.100 -0.051 0.000 1.066 34 T CB 1.596 70.474 68.868 0.017 0.000 1.414 34 T HN -0.047 nan 8.240 nan 0.000 0.488 35 K N 1.023 121.263 120.400 -0.266 0.000 2.400 35 K HA 0.204 4.524 4.320 -0.001 0.000 0.194 35 K C 0.989 177.493 176.600 -0.160 0.000 1.033 35 K CA 0.131 56.101 56.287 -0.528 0.000 1.021 35 K CB 0.252 32.337 32.500 -0.691 0.000 0.808 35 K HN 0.536 nan 8.250 nan 0.000 0.505 36 S N 1.342 117.025 115.700 -0.028 0.000 2.572 36 S HA 0.114 4.583 4.470 -0.001 0.000 0.279 36 S C -1.871 172.830 174.600 0.168 0.000 1.341 36 S CA -1.268 56.965 58.200 0.056 0.000 1.043 36 S CB 0.749 63.979 63.200 0.050 0.000 0.887 36 S HN -0.099 nan 8.310 nan 0.000 0.516 37 P HA 0.116 nan 4.420 nan 0.000 0.242 37 P C 0.050 177.520 177.300 0.283 0.000 1.197 37 P CA 0.305 63.507 63.100 0.169 0.000 0.765 37 P CB 0.013 31.771 31.700 0.097 0.000 0.936 38 S N 0.072 115.914 115.700 0.237 0.000 2.457 38 S HA 0.239 4.709 4.470 -0.001 0.000 0.289 38 S C 0.960 175.580 174.600 0.033 0.000 1.163 38 S CA -0.700 57.590 58.200 0.149 0.000 1.078 38 S CB 0.285 63.519 63.200 0.058 0.000 0.987 38 S HN -0.152 nan 8.310 nan 0.000 0.482 39 L N 5.996 127.165 121.223 -0.090 0.000 2.083 39 L HA 0.001 4.340 4.340 -0.001 0.000 0.209 39 L C 1.903 178.608 176.870 -0.274 0.000 1.083 39 L CA 1.825 56.405 54.840 -0.433 0.000 0.752 39 L CB -0.716 41.188 42.059 -0.259 0.000 0.899 39 L HN 0.674 nan 8.230 nan 0.000 0.433 40 N N 0.108 118.732 118.700 -0.126 0.000 2.106 40 N HA -0.131 4.608 4.740 -0.001 0.000 0.188 40 N C 1.857 177.320 175.510 -0.079 0.000 1.029 40 N CA 1.533 54.532 53.050 -0.085 0.000 0.848 40 N CB -0.421 38.040 38.487 -0.042 0.000 1.007 40 N HN 0.485 nan 8.380 nan 0.000 0.423 41 A N 1.080 123.865 122.820 -0.059 0.000 1.940 41 A HA -0.054 4.265 4.320 -0.001 0.000 0.219 41 A C 2.350 179.901 177.584 -0.055 0.000 1.176 41 A CA 2.046 54.062 52.037 -0.035 0.000 0.631 41 A CB -0.667 18.333 19.000 0.000 0.000 0.814 41 A HN 0.352 nan 8.150 nan 0.000 0.446 42 A N -0.526 122.220 122.820 -0.123 0.000 1.929 42 A HA -0.049 4.271 4.320 -0.001 0.000 0.216 42 A C 2.071 179.587 177.584 -0.114 0.000 1.176 42 A CA 1.646 53.599 52.037 -0.140 0.000 0.628 42 A CB -0.317 18.448 19.000 -0.392 0.000 0.816 42 A HN 0.505 nan 8.150 nan 0.000 0.444 43 K N -0.292 120.027 120.400 -0.135 0.000 2.148 43 K HA -0.066 4.254 4.320 -0.001 0.000 0.204 43 K C 2.368 178.941 176.600 -0.045 0.000 1.050 43 K CA 1.206 57.443 56.287 -0.083 0.000 0.942 43 K CB -0.142 32.310 32.500 -0.079 0.000 0.724 43 K HN 0.427 nan 8.250 nan 0.000 0.446 44 S N 0.786 116.460 115.700 -0.042 0.000 2.355 44 S HA -0.143 4.326 4.470 -0.001 0.000 0.222 44 S C 1.798 176.392 174.600 -0.011 0.000 1.031 44 S CA 1.129 59.315 58.200 -0.023 0.000 0.993 44 S CB -0.078 63.109 63.200 -0.021 0.000 0.859 44 S HN 0.186 nan 8.310 nan 0.000 0.453 45 E N 0.981 121.176 120.200 -0.008 0.000 2.077 45 E HA -0.120 4.229 4.350 -0.001 0.000 0.193 45 E C 2.100 178.716 176.600 0.027 0.000 0.989 45 E CA 0.913 57.320 56.400 0.013 0.000 0.800 45 E CB -0.704 29.008 29.700 0.019 0.000 0.746 45 E HN 0.481 nan 8.360 nan 0.000 0.452 46 L N 1.948 123.181 121.223 0.017 0.000 2.012 46 L HA -0.192 4.147 4.340 -0.001 0.000 0.210 46 L C 1.543 178.416 176.870 0.006 0.000 1.073 46 L CA 2.011 56.864 54.840 0.022 0.000 0.748 46 L CB -0.572 41.494 42.059 0.011 0.000 0.891 46 L HN -0.079 nan 8.230 nan 0.000 0.431 47 D N -0.394 120.005 120.400 -0.002 0.000 2.144 47 D HA -0.221 4.418 4.640 -0.001 0.000 0.199 47 D C 2.134 178.433 176.300 -0.002 0.000 0.984 47 D CA 1.459 55.457 54.000 -0.004 0.000 0.834 47 D CB -0.097 40.699 40.800 -0.007 0.000 0.955 47 D HN 0.453 nan 8.370 nan 0.000 0.465 48 K N 0.720 121.121 120.400 0.001 0.000 2.097 48 K HA -0.065 4.254 4.320 -0.001 0.000 0.206 48 K C 1.937 178.540 176.600 0.005 0.000 1.049 48 K CA 1.286 57.575 56.287 0.004 0.000 0.933 48 K CB 0.000 32.505 32.500 0.007 0.000 0.717 48 K HN 0.021 nan 8.250 nan 0.000 0.442 49 A N 0.976 123.801 122.820 0.008 0.000 1.929 49 A HA -0.049 4.271 4.320 -0.001 0.000 0.216 49 A C 1.951 179.518 177.584 -0.028 0.000 1.176 49 A CA 1.035 53.069 52.037 -0.006 0.000 0.628 49 A CB -0.276 18.716 19.000 -0.013 0.000 0.816 49 A HN 0.301 nan 8.150 nan 0.000 0.444 50 I N -1.308 119.248 120.570 -0.023 0.000 2.703 50 I HA 0.089 4.258 4.170 -0.001 0.000 0.259 50 I C 1.764 177.875 176.117 -0.011 0.000 1.151 50 I CA 1.404 62.692 61.300 -0.021 0.000 1.470 50 I CB -1.538 36.453 38.000 -0.016 0.000 1.112 50 I HN 0.516 nan 8.210 nan 0.000 0.437 51 G N 2.866 111.662 108.800 -0.007 0.000 2.171 51 G HA2 -0.250 3.709 3.960 -0.001 0.000 0.238 51 G HA3 -0.250 3.709 3.960 -0.001 0.000 0.238 51 G C 0.329 175.227 174.900 -0.004 0.000 1.039 51 G CA 0.447 45.544 45.100 -0.005 0.000 0.759 51 G HN 0.643 nan 8.290 nan 0.000 0.501 52 R N -1.930 118.568 120.500 -0.004 0.000 2.728 52 R HA 0.418 4.757 4.340 -0.001 0.000 0.274 52 R C -1.228 175.070 176.300 -0.004 0.000 1.032 52 R CA -0.790 55.308 56.100 -0.003 0.000 0.866 52 R CB 0.071 30.369 30.300 -0.003 0.000 1.263 52 R HN 0.038 nan 8.270 nan 0.000 0.475 53 N N 0.765 119.462 118.700 -0.004 0.000 2.402 53 N HA 0.031 4.770 4.740 -0.001 0.000 0.259 53 N C 0.813 176.321 175.510 -0.003 0.000 1.167 53 N CA 0.412 53.459 53.050 -0.004 0.000 0.949 53 N CB 1.255 39.740 38.487 -0.004 0.000 1.212 53 N HN 0.655 nan 8.380 nan 0.000 0.493 54 T N 0.314 114.865 114.554 -0.004 0.000 3.009 54 T HA 0.004 4.354 4.350 -0.001 0.000 0.258 54 T C 0.937 175.637 174.700 -0.001 0.000 1.063 54 T CA 0.245 62.344 62.100 -0.001 0.000 1.139 54 T CB -0.116 68.753 68.868 0.001 0.000 0.890 54 T HN 0.548 nan 8.240 nan 0.000 0.471 55 N N 0.886 119.582 118.700 -0.006 0.000 2.754 55 N HA -0.140 4.599 4.740 -0.001 0.000 0.248 55 N C 0.878 176.385 175.510 -0.005 0.000 1.093 55 N CA 1.457 54.503 53.050 -0.007 0.000 0.699 55 N CB -1.629 36.856 38.487 -0.004 0.000 1.016 55 N HN 1.179 nan 8.380 nan 0.000 0.552 56 G N -2.495 106.300 108.800 -0.007 0.000 2.155 56 G HA2 -0.245 3.714 3.960 -0.001 0.000 0.257 56 G HA3 -0.245 3.714 3.960 -0.001 0.000 0.257 56 G C -0.077 174.837 174.900 0.023 0.000 0.983 56 G CA 0.529 45.629 45.100 -0.001 0.000 0.676 56 G HN 0.939 nan 8.290 nan 0.000 0.528 57 V N 1.455 121.382 119.914 0.022 0.000 2.588 57 V HA 0.764 4.884 4.120 -0.001 0.000 0.304 57 V C 0.432 176.542 176.094 0.025 0.000 1.042 57 V CA -0.406 61.912 62.300 0.029 0.000 0.877 57 V CB 1.785 33.621 31.823 0.022 0.000 0.996 57 V HN 0.696 nan 8.190 nan 0.000 0.425 58 I N 1.325 121.915 120.570 0.033 0.000 3.108 58 I HA 0.911 5.080 4.170 -0.001 0.000 0.312 58 I C 0.306 176.438 176.117 0.025 0.000 1.095 58 I CA -0.594 60.722 61.300 0.026 0.000 1.000 58 I CB 2.508 40.525 38.000 0.029 0.000 1.229 58 I HN 0.638 nan 8.210 nan 0.000 0.454 59 T N -0.968 113.598 114.554 0.020 0.000 2.862 59 T HA 0.324 4.674 4.350 -0.001 0.000 0.276 59 T C 0.759 175.472 174.700 0.023 0.000 0.974 59 T CA -0.391 61.720 62.100 0.018 0.000 0.966 59 T CB 1.647 70.522 68.868 0.012 0.000 1.072 59 T HN 0.905 nan 8.240 nan 0.000 0.538 60 K N 0.071 120.483 120.400 0.020 0.000 2.057 60 K HA -0.138 4.182 4.320 -0.001 0.000 0.206 60 K C 1.576 178.194 176.600 0.030 0.000 1.050 60 K CA 1.794 58.095 56.287 0.023 0.000 0.935 60 K CB -0.458 32.051 32.500 0.015 0.000 0.715 60 K HN 0.650 nan 8.250 nan 0.000 0.439 61 D N 0.499 120.913 120.400 0.022 0.000 2.144 61 D HA -0.138 4.502 4.640 -0.001 0.000 0.199 61 D C 1.608 177.926 176.300 0.031 0.000 0.984 61 D CA 1.242 55.256 54.000 0.023 0.000 0.834 61 D CB 0.130 40.938 40.800 0.012 0.000 0.955 61 D HN 0.334 nan 8.370 nan 0.000 0.465 62 E N -0.110 120.105 120.200 0.025 0.000 2.072 62 E HA -0.099 4.250 4.350 -0.001 0.000 0.191 62 E C 2.110 178.731 176.600 0.034 0.000 0.985 62 E CA 0.804 57.217 56.400 0.020 0.000 0.801 62 E CB -0.044 29.663 29.700 0.012 0.000 0.750 62 E HN 0.230 nan 8.360 nan 0.000 0.452 63 A N 1.303 124.153 122.820 0.050 0.000 1.908 63 A HA -0.263 4.057 4.320 -0.001 0.000 0.218 63 A C 1.906 179.578 177.584 0.146 0.000 1.181 63 A CA 1.627 53.712 52.037 0.080 0.000 0.627 63 A CB -0.458 18.584 19.000 0.069 0.000 0.818 63 A HN 0.179 nan 8.150 nan 0.000 0.445 64 E N -0.782 119.503 120.200 0.141 0.000 2.150 64 E HA -0.173 4.176 4.350 -0.001 0.000 0.193 64 E C 2.070 178.783 176.600 0.189 0.000 0.985 64 E CA 1.186 57.713 56.400 0.212 0.000 0.814 64 E CB -0.063 29.716 29.700 0.132 0.000 0.752 64 E HN 0.658 nan 8.360 nan 0.000 0.466 65 K N 0.802 121.268 120.400 0.109 0.000 2.062 65 K HA -0.092 4.227 4.320 -0.001 0.000 0.205 65 K C 2.080 178.736 176.600 0.093 0.000 1.051 65 K CA 0.657 56.988 56.287 0.074 0.000 0.941 65 K CB 0.062 32.581 32.500 0.032 0.000 0.719 65 K HN 0.085 nan 8.250 nan 0.000 0.440 66 L N 0.326 121.598 121.223 0.081 0.000 2.083 66 L HA -0.178 4.162 4.340 -0.001 0.000 0.209 66 L C 2.432 179.456 176.870 0.257 0.000 1.083 66 L CA 0.960 55.824 54.840 0.040 0.000 0.752 66 L CB -0.504 41.473 42.059 -0.137 0.000 0.899 66 L HN 0.213 nan 8.230 nan 0.000 0.433 67 F N 1.535 121.582 119.950 0.160 0.000 2.075 67 F HA -0.205 4.322 4.527 -0.001 0.000 0.297 67 F C 2.487 178.480 175.800 0.321 0.000 1.113 67 F CA 1.478 59.645 58.000 0.279 0.000 1.218 67 F CB -0.591 38.562 39.000 0.255 0.000 0.984 67 F HN 0.107 nan 8.300 nan 0.000 0.472 68 N N 0.524 119.339 118.700 0.191 0.000 2.094 68 N HA -0.225 4.514 4.740 -0.001 0.000 0.191 68 N C 1.854 177.436 175.510 0.120 0.000 1.023 68 N CA 1.776 54.904 53.050 0.129 0.000 0.857 68 N CB -0.577 37.944 38.487 0.056 0.000 1.013 68 N HN 0.540 nan 8.380 nan 0.000 0.426 69 Q N 0.308 120.180 119.800 0.120 0.000 2.124 69 Q HA -0.100 4.240 4.340 -0.001 0.000 0.202 69 Q C 1.087 177.159 176.000 0.119 0.000 0.977 69 Q CA 1.021 56.883 55.803 0.098 0.000 0.850 69 Q CB 0.043 28.830 28.738 0.082 0.000 0.901 69 Q HN 0.332 nan 8.270 nan 0.000 0.429 70 D N -0.243 120.274 120.400 0.196 0.000 2.183 70 D HA -0.097 4.542 4.640 -0.001 0.000 0.203 70 D C 1.924 178.346 176.300 0.202 0.000 0.969 70 D CA 0.706 54.828 54.000 0.205 0.000 0.842 70 D CB -0.000 40.993 40.800 0.321 0.000 0.957 70 D HN 0.042 nan 8.370 nan 0.000 0.484 71 V N 0.959 120.957 119.914 0.140 0.000 2.307 71 V HA -0.237 3.882 4.120 -0.001 0.000 0.245 71 V C 2.084 178.171 176.094 -0.012 0.000 1.045 71 V CA 1.778 64.064 62.300 -0.024 0.000 1.024 71 V CB -0.433 31.105 31.823 -0.474 0.000 0.651 71 V HN 0.064 nan 8.190 nan 0.000 0.449 72 D N 0.080 120.492 120.400 0.020 0.000 2.106 72 D HA -0.191 4.448 4.640 -0.001 0.000 0.191 72 D C 2.142 178.446 176.300 0.007 0.000 0.997 72 D CA 1.674 55.687 54.000 0.021 0.000 0.834 72 D CB -0.205 40.622 40.800 0.045 0.000 0.956 72 D HN 0.387 nan 8.370 nan 0.000 0.448 73 A N 0.270 123.102 122.820 0.021 0.000 1.940 73 A HA -0.036 4.284 4.320 -0.001 0.000 0.219 73 A C 2.285 179.859 177.584 -0.016 0.000 1.176 73 A CA 2.173 54.212 52.037 0.002 0.000 0.631 73 A CB -0.969 18.034 19.000 0.005 0.000 0.814 73 A HN 0.319 nan 8.150 nan 0.000 0.446 74 A N -0.469 122.354 122.820 0.005 0.000 1.858 74 A HA -0.024 4.296 4.320 -0.001 0.000 0.216 74 A C 2.232 179.783 177.584 -0.055 0.000 1.190 74 A CA 1.848 53.887 52.037 0.004 0.000 0.617 74 A CB -1.076 17.983 19.000 0.097 0.000 0.827 74 A HN 0.424 nan 8.150 nan 0.000 0.443 75 V N 0.546 120.417 119.914 -0.071 0.000 2.287 75 V HA -0.280 3.839 4.120 -0.001 0.000 0.248 75 V C 2.732 178.723 176.094 -0.172 0.000 1.053 75 V CA 2.201 64.409 62.300 -0.153 0.000 1.027 75 V CB -0.871 30.891 31.823 -0.102 0.000 0.646 75 V HN 0.478 nan 8.190 nan 0.000 0.447 76 R N 0.391 120.832 120.500 -0.097 0.000 2.092 76 R HA -0.064 4.276 4.340 -0.001 0.000 0.231 76 R C 2.466 178.716 176.300 -0.084 0.000 1.119 76 R CA 1.430 57.481 56.100 -0.082 0.000 0.970 76 R CB -1.192 29.081 30.300 -0.044 0.000 0.864 76 R HN 0.585 nan 8.270 nan 0.000 0.440 77 G N 1.307 110.062 108.800 -0.075 0.000 2.422 77 G HA2 -0.200 3.760 3.960 -0.001 0.000 0.218 77 G HA3 -0.200 3.760 3.960 -0.001 0.000 0.218 77 G C 1.612 176.461 174.900 -0.085 0.000 1.146 77 G CA 0.325 45.385 45.100 -0.065 0.000 0.769 77 G HN 0.184 nan 8.290 nan 0.000 0.547 78 I N 0.400 120.892 120.570 -0.130 0.000 2.179 78 I HA -0.139 4.030 4.170 -0.001 0.000 0.242 78 I C 2.642 178.658 176.117 -0.169 0.000 1.088 78 I CA 0.828 62.028 61.300 -0.167 0.000 1.357 78 I CB -0.145 37.658 38.000 -0.327 0.000 1.051 78 I HN 0.122 nan 8.210 nan 0.000 0.409 79 L N 0.079 121.179 121.223 -0.205 0.000 2.191 79 L HA -0.148 4.192 4.340 -0.001 0.000 0.212 79 L C 2.377 179.206 176.870 -0.068 0.000 1.103 79 L CA 0.912 55.667 54.840 -0.141 0.000 0.769 79 L CB -0.533 41.446 42.059 -0.135 0.000 0.908 79 L HN 0.250 nan 8.230 nan 0.000 0.438 80 R N -0.574 119.889 120.500 -0.062 0.000 2.280 80 R HA 0.090 4.430 4.340 -0.001 0.000 0.195 80 R C 0.608 176.891 176.300 -0.028 0.000 0.935 80 R CA -0.025 56.053 56.100 -0.037 0.000 1.033 80 R CB -0.447 29.833 30.300 -0.033 0.000 0.964 80 R HN 0.241 nan 8.270 nan 0.000 0.489 81 N N 1.398 120.078 118.700 -0.033 0.000 2.422 81 N HA 0.096 4.836 4.740 -0.001 0.000 0.264 81 N C 0.610 176.117 175.510 -0.006 0.000 1.063 81 N CA 0.145 53.183 53.050 -0.019 0.000 0.959 81 N CB 1.665 40.139 38.487 -0.021 0.000 1.087 81 N HN 0.016 nan 8.380 nan 0.000 0.483 82 A N 4.677 127.497 122.820 -0.001 0.000 2.024 82 A HA -0.133 4.186 4.320 -0.001 0.000 0.220 82 A C 1.915 179.507 177.584 0.013 0.000 1.164 82 A CA 1.393 53.434 52.037 0.006 0.000 0.643 82 A CB -0.056 18.947 19.000 0.005 0.000 0.806 82 A HN 0.780 nan 8.150 nan 0.000 0.451 83 K N -0.881 119.526 120.400 0.013 0.000 2.262 83 K HA 0.241 4.561 4.320 -0.001 0.000 0.200 83 K C 1.590 178.208 176.600 0.029 0.000 1.049 83 K CA 0.558 56.857 56.287 0.020 0.000 0.979 83 K CB -0.053 32.459 32.500 0.020 0.000 0.773 83 K HN 0.447 nan 8.250 nan 0.000 0.474 84 L N 0.515 121.753 121.223 0.025 0.000 2.168 84 L HA 0.013 4.352 4.340 -0.001 0.000 0.203 84 L C 2.404 179.319 176.870 0.075 0.000 1.078 84 L CA 0.640 55.505 54.840 0.042 0.000 0.780 84 L CB -0.254 41.813 42.059 0.014 0.000 0.939 84 L HN 0.050 nan 8.230 nan 0.000 0.451 85 K N 0.719 121.147 120.400 0.047 0.000 2.059 85 K HA -0.193 4.127 4.320 -0.001 0.000 0.212 85 K C -0.565 176.110 176.600 0.124 0.000 1.050 85 K CA 1.919 58.249 56.287 0.072 0.000 0.927 85 K CB -0.780 31.739 32.500 0.033 0.000 0.714 85 K HN 0.173 nan 8.250 nan 0.000 0.447 86 P HA -0.118 nan 4.420 nan 0.000 0.217 86 P C 1.501 178.856 177.300 0.091 0.000 1.150 86 P CA 1.008 64.154 63.100 0.076 0.000 0.832 86 P CB -0.029 31.698 31.700 0.046 0.000 0.787 87 V N -0.739 119.235 119.914 0.100 0.000 2.261 87 V HA -0.276 3.844 4.120 -0.001 0.000 0.246 87 V C 2.522 178.701 176.094 0.141 0.000 1.047 87 V CA 1.899 64.261 62.300 0.104 0.000 1.015 87 V CB -1.596 30.284 31.823 0.095 0.000 0.642 87 V HN -0.020 nan 8.190 nan 0.000 0.446 88 Y N 1.540 121.871 120.300 0.052 0.000 2.114 88 Y HA -0.298 4.251 4.550 -0.002 0.000 0.282 88 Y C 2.415 178.346 175.900 0.052 0.000 1.165 88 Y CA 2.245 60.378 58.100 0.056 0.000 1.148 88 Y CB -0.394 38.089 38.460 0.039 0.000 0.972 88 Y HN 0.325 nan 8.280 nan 0.000 0.504 89 D N -0.854 119.654 120.400 0.180 0.000 2.218 89 D HA -0.148 4.492 4.640 -0.001 0.000 0.204 89 D C 2.319 178.630 176.300 0.018 0.000 0.976 89 D CA 1.540 55.591 54.000 0.085 0.000 0.853 89 D CB -0.420 40.444 40.800 0.108 0.000 0.939 89 D HN 0.510 nan 8.370 nan 0.000 0.481 90 S N -0.626 115.095 115.700 0.034 0.000 2.527 90 S HA 0.039 4.509 4.470 -0.001 0.000 0.222 90 S C 1.082 175.709 174.600 0.045 0.000 0.985 90 S CA -0.092 58.130 58.200 0.037 0.000 0.921 90 S CB -0.057 63.173 63.200 0.050 0.000 0.772 90 S HN 0.086 nan 8.310 nan 0.000 0.529 91 L N 2.582 123.806 121.223 0.002 0.000 2.454 91 L HA 0.396 4.735 4.340 -0.001 0.000 0.256 91 L C 0.609 177.438 176.870 -0.068 0.000 1.136 91 L CA -1.000 53.848 54.840 0.014 0.000 0.804 91 L CB 0.396 42.437 42.059 -0.031 0.000 1.181 91 L HN 0.332 nan 8.230 nan 0.000 0.469 92 D N 0.384 120.742 120.400 -0.070 0.000 2.411 92 D HA 0.124 4.763 4.640 -0.001 0.000 0.251 92 D C 0.695 176.899 176.300 -0.161 0.000 1.201 92 D CA -0.159 53.778 54.000 -0.105 0.000 0.996 92 D CB 1.393 42.127 40.800 -0.110 0.000 1.101 92 D HN 0.552 nan 8.370 nan 0.000 0.504 93 A N 0.511 123.252 122.820 -0.132 0.000 1.902 93 A HA -0.107 4.212 4.320 -0.001 0.000 0.217 93 A C 2.373 179.862 177.584 -0.158 0.000 1.181 93 A CA 1.627 53.597 52.037 -0.112 0.000 0.623 93 A CB -0.917 18.066 19.000 -0.028 0.000 0.818 93 A HN 0.433 nan 8.150 nan 0.000 0.443 94 V N -0.008 119.742 119.914 -0.274 0.000 2.270 94 V HA -0.258 3.861 4.120 -0.001 0.000 0.245 94 V C 2.585 178.363 176.094 -0.526 0.000 1.043 94 V CA 2.204 64.167 62.300 -0.563 0.000 1.014 94 V CB -0.860 30.494 31.823 -0.782 0.000 0.645 94 V HN 0.519 nan 8.190 nan 0.000 0.447 95 R N -0.282 119.983 120.500 -0.393 0.000 2.120 95 R HA -0.092 4.248 4.340 -0.001 0.000 0.234 95 R C 2.514 178.693 176.300 -0.202 0.000 1.123 95 R CA 1.122 57.039 56.100 -0.304 0.000 0.975 95 R CB -0.326 29.889 30.300 -0.142 0.000 0.866 95 R HN 0.478 nan 8.270 nan 0.000 0.446 96 R N 0.304 120.685 120.500 -0.200 0.000 2.096 96 R HA -0.081 4.258 4.340 -0.001 0.000 0.235 96 R C 2.280 178.558 176.300 -0.037 0.000 1.127 96 R CA 1.337 57.328 56.100 -0.181 0.000 0.968 96 R CB -0.274 29.783 30.300 -0.406 0.000 0.861 96 R HN 0.198 nan 8.270 nan 0.000 0.440 97 A N 1.002 123.760 122.820 -0.104 0.000 1.930 97 A HA -0.086 4.233 4.320 -0.001 0.000 0.217 97 A C 2.315 179.811 177.584 -0.146 0.000 1.175 97 A CA 1.577 53.583 52.037 -0.051 0.000 0.627 97 A CB -0.500 18.554 19.000 0.090 0.000 0.815 97 A HN 0.392 nan 8.150 nan 0.000 0.443 98 A N -0.629 121.978 122.820 -0.355 0.000 1.930 98 A HA 0.014 4.334 4.320 -0.001 0.000 0.217 98 A C 2.099 179.479 177.584 -0.340 0.000 1.175 98 A CA 1.605 53.298 52.037 -0.574 0.000 0.627 98 A CB -0.497 17.658 19.000 -1.407 0.000 0.815 98 A HN 0.631 nan 8.150 nan 0.000 0.443 99 L N -0.203 120.983 121.223 -0.062 0.000 2.109 99 L HA -0.023 4.316 4.340 -0.001 0.000 0.207 99 L C 2.154 179.089 176.870 0.107 0.000 1.086 99 L CA 1.504 56.468 54.840 0.206 0.000 0.760 99 L CB -0.340 41.921 42.059 0.336 0.000 0.910 99 L HN 0.414 nan 8.230 nan 0.000 0.437 100 I N -0.241 120.385 120.570 0.094 0.000 2.226 100 I HA -0.300 3.869 4.170 -0.001 0.000 0.245 100 I C 2.384 178.538 176.117 0.061 0.000 1.100 100 I CA 1.348 62.689 61.300 0.069 0.000 1.374 100 I CB -0.648 37.380 38.000 0.046 0.000 1.057 100 I HN 0.425 nan 8.210 nan 0.000 0.413 101 N N 1.398 120.105 118.700 0.013 0.000 2.061 101 N HA -0.219 4.521 4.740 -0.001 0.000 0.193 101 N C 1.947 177.522 175.510 0.108 0.000 1.030 101 N CA 1.921 54.995 53.050 0.040 0.000 0.856 101 N CB -0.134 38.363 38.487 0.018 0.000 1.023 101 N HN 0.290 nan 8.380 nan 0.000 0.424 102 M N -0.169 119.447 119.600 0.027 0.000 2.117 102 M HA -0.124 4.356 4.480 -0.001 0.000 0.262 102 M C 2.234 178.498 176.300 -0.059 0.000 1.065 102 M CA 1.022 56.261 55.300 -0.101 0.000 1.114 102 M CB -0.174 32.236 32.600 -0.317 0.000 1.361 102 M HN -0.056 nan 8.290 nan 0.000 0.408 103 V N -0.145 119.770 119.914 0.001 0.000 2.427 103 V HA -0.256 3.863 4.120 -0.001 0.000 0.248 103 V C 2.116 178.257 176.094 0.079 0.000 1.051 103 V CA 1.750 64.056 62.300 0.009 0.000 1.048 103 V CB -0.727 31.100 31.823 0.006 0.000 0.666 103 V HN 0.374 nan 8.190 nan 0.000 0.456 104 F N 0.657 120.598 119.950 -0.015 0.000 2.134 104 F HA -0.217 4.309 4.527 -0.002 0.000 0.299 104 F C 2.541 178.365 175.800 0.039 0.000 1.097 104 F CA 2.319 60.332 58.000 0.022 0.000 1.264 104 F CB -0.196 38.834 39.000 0.049 0.000 1.001 104 F HN 0.131 nan 8.300 nan 0.000 0.479 105 Q N 0.092 120.092 119.800 0.333 0.000 2.083 105 Q HA -0.168 4.171 4.340 -0.001 0.000 0.198 105 Q C 1.882 177.941 176.000 0.098 0.000 0.969 105 Q CA 1.982 57.930 55.803 0.243 0.000 0.838 105 Q CB -0.069 28.840 28.738 0.286 0.000 0.900 105 Q HN 0.631 nan 8.270 nan 0.000 0.436 106 M N -2.731 116.887 119.600 0.029 0.000 2.306 106 M HA 0.419 4.898 4.480 -0.001 0.000 0.292 106 M C 0.269 176.558 176.300 -0.018 0.000 1.018 106 M CA 0.426 55.729 55.300 0.004 0.000 1.007 106 M CB 1.580 34.163 32.600 -0.027 0.000 1.510 106 M HN 0.084 nan 8.290 nan 0.000 0.537 107 G N 2.292 111.070 108.800 -0.037 0.000 2.721 107 G HA2 -0.203 3.756 3.960 -0.001 0.000 0.686 107 G HA3 -0.203 3.756 3.960 -0.001 0.000 0.686 107 G C -0.062 174.816 174.900 -0.037 0.000 1.236 107 G CA 0.058 45.133 45.100 -0.042 0.000 0.786 107 G HN 0.614 nan 8.290 nan 0.000 0.616 108 E N -0.064 120.115 120.200 -0.035 0.000 2.110 108 E HA -0.150 4.199 4.350 -0.001 0.000 0.193 108 E C 2.260 178.852 176.600 -0.014 0.000 0.988 108 E CA 2.037 58.419 56.400 -0.030 0.000 0.804 108 E CB -0.190 29.490 29.700 -0.033 0.000 0.745 108 E HN 0.614 nan 8.360 nan 0.000 0.458 109 T N -0.093 114.457 114.554 -0.006 0.000 2.777 109 T HA -0.053 4.296 4.350 -0.001 0.000 0.266 109 T C 1.761 176.484 174.700 0.037 0.000 1.040 109 T CA 1.135 63.242 62.100 0.011 0.000 1.141 109 T CB -0.500 68.372 68.868 0.006 0.000 0.868 109 T HN 0.398 nan 8.240 nan 0.000 0.444 110 G N 1.137 109.961 108.800 0.039 0.000 2.402 110 G HA2 -0.148 3.811 3.960 -0.001 0.000 0.216 110 G HA3 -0.148 3.811 3.960 -0.001 0.000 0.216 110 G C 1.685 176.666 174.900 0.135 0.000 1.162 110 G CA 0.766 45.923 45.100 0.095 0.000 0.777 110 G HN 0.433 nan 8.290 nan 0.000 0.539 111 V N 1.544 121.452 119.914 -0.011 0.000 2.427 111 V HA -0.076 4.043 4.120 -0.001 0.000 0.248 111 V C 3.239 179.361 176.094 0.045 0.000 1.051 111 V CA 1.761 63.993 62.300 -0.112 0.000 1.048 111 V CB -0.709 30.997 31.823 -0.195 0.000 0.666 111 V HN 0.448 nan 8.190 nan 0.000 0.456 112 A N 0.567 123.419 122.820 0.053 0.000 2.172 112 A HA 0.017 4.337 4.320 -0.001 0.000 0.216 112 A C 2.217 179.862 177.584 0.101 0.000 1.154 112 A CA 1.376 53.450 52.037 0.062 0.000 0.701 112 A CB -0.755 18.264 19.000 0.032 0.000 0.789 112 A HN 0.548 nan 8.150 nan 0.000 0.465 113 G N -1.891 107.002 108.800 0.155 0.000 2.744 113 G HA2 0.136 4.095 3.960 -0.001 0.000 0.211 113 G HA3 0.136 4.095 3.960 -0.001 0.000 0.211 113 G C 0.282 175.256 174.900 0.124 0.000 1.143 113 G CA -0.018 45.157 45.100 0.125 0.000 0.788 113 G HN 0.360 nan 8.290 nan 0.000 0.534 114 F N 2.198 122.130 119.950 -0.029 0.000 2.752 114 F HA 0.247 4.772 4.527 -0.002 0.000 0.332 114 F C 1.952 177.733 175.800 -0.032 0.000 1.188 114 F CA -0.647 57.335 58.000 -0.030 0.000 1.296 114 F CB -0.437 38.531 39.000 -0.054 0.000 1.526 114 F HN -0.075 nan 8.300 nan 0.000 0.576 115 T N -0.609 113.997 114.554 0.086 0.000 2.624 115 T HA -0.267 4.083 4.350 -0.001 0.000 0.268 115 T C 2.031 176.748 174.700 0.029 0.000 1.041 115 T CA 1.896 64.023 62.100 0.045 0.000 1.159 115 T CB -0.077 68.798 68.868 0.012 0.000 0.863 115 T HN 0.350 nan 8.240 nan 0.000 0.434 116 N N 1.123 119.831 118.700 0.014 0.000 2.120 116 N HA -0.035 4.704 4.740 -0.001 0.000 0.188 116 N C 2.210 177.726 175.510 0.011 0.000 1.024 116 N CA 1.237 54.288 53.050 0.002 0.000 0.852 116 N CB -0.562 37.916 38.487 -0.014 0.000 1.003 116 N HN 0.327 nan 8.380 nan 0.000 0.424 117 S N 1.472 117.203 115.700 0.052 0.000 2.383 117 S HA 0.046 4.515 4.470 -0.001 0.000 0.227 117 S C 2.203 176.790 174.600 -0.021 0.000 1.026 117 S CA 0.515 58.737 58.200 0.037 0.000 0.981 117 S CB -0.263 63.006 63.200 0.115 0.000 0.818 117 S HN 0.229 nan 8.310 nan 0.000 0.472 118 L N 1.139 122.367 121.223 0.008 0.000 2.046 118 L HA -0.115 4.224 4.340 -0.001 0.000 0.208 118 L C 2.774 179.628 176.870 -0.026 0.000 1.077 118 L CA 1.374 56.204 54.840 -0.017 0.000 0.747 118 L CB -0.456 41.615 42.059 0.019 0.000 0.896 118 L HN 0.264 nan 8.230 nan 0.000 0.432 119 R N 0.295 120.783 120.500 -0.022 0.000 2.081 119 R HA -0.163 4.177 4.340 -0.001 0.000 0.235 119 R C 2.319 178.578 176.300 -0.069 0.000 1.131 119 R CA 1.515 57.593 56.100 -0.036 0.000 0.960 119 R CB -0.140 30.143 30.300 -0.029 0.000 0.856 119 R HN 0.277 nan 8.270 nan 0.000 0.436 120 M N 0.362 119.917 119.600 -0.075 0.000 2.175 120 M HA -0.138 4.342 4.480 -0.001 0.000 0.264 120 M C 2.175 178.376 176.300 -0.165 0.000 1.063 120 M CA 1.408 56.639 55.300 -0.115 0.000 1.119 120 M CB -0.097 32.451 32.600 -0.085 0.000 1.377 120 M HN 0.188 nan 8.290 nan 0.000 0.415 121 L N -0.431 120.725 121.223 -0.112 0.000 2.017 121 L HA -0.234 4.105 4.340 -0.001 0.000 0.208 121 L C 2.610 179.424 176.870 -0.093 0.000 1.073 121 L CA 1.422 56.226 54.840 -0.060 0.000 0.745 121 L CB -0.657 41.365 42.059 -0.061 0.000 0.894 121 L HN 0.375 nan 8.230 nan 0.000 0.432 122 Q N -0.215 119.545 119.800 -0.066 0.000 2.181 122 Q HA -0.253 4.086 4.340 -0.001 0.000 0.205 122 Q C 2.068 177.995 176.000 -0.123 0.000 0.980 122 Q CA 1.460 57.232 55.803 -0.052 0.000 0.862 122 Q CB 0.091 28.810 28.738 -0.032 0.000 0.905 122 Q HN 0.535 nan 8.270 nan 0.000 0.429 123 Q N -0.266 119.424 119.800 -0.183 0.000 2.451 123 Q HA -0.015 4.325 4.340 -0.001 0.000 0.206 123 Q C -0.378 175.396 176.000 -0.377 0.000 0.947 123 Q CA 0.279 55.951 55.803 -0.219 0.000 0.937 123 Q CB 0.424 29.054 28.738 -0.180 0.000 1.025 123 Q HN 0.189 nan 8.270 nan 0.000 0.511 124 K N 0.136 120.148 120.400 -0.646 0.000 3.117 124 K HA -0.191 4.129 4.320 -0.001 0.000 0.269 124 K C -0.709 175.072 176.600 -1.366 0.000 1.098 124 K CA 0.487 55.931 56.287 -1.406 0.000 0.785 124 K CB -1.365 30.604 32.500 -0.884 0.000 1.242 124 K HN 0.204 nan 8.250 nan 0.000 0.491 125 R N 0.374 120.383 120.500 -0.819 0.000 3.235 125 R HA 0.111 4.450 4.340 -0.001 0.000 0.232 125 R C 0.772 176.890 176.300 -0.304 0.000 1.475 125 R CA -0.289 55.530 56.100 -0.468 0.000 1.405 125 R CB -0.219 29.929 30.300 -0.254 0.000 1.266 125 R HN 0.280 nan 8.270 nan 0.000 0.650 126 W N 0.722 122.018 121.300 -0.007 0.000 2.333 126 W HA -0.185 4.475 4.660 0.000 0.000 0.316 126 W C 1.236 177.761 176.519 0.010 0.000 1.215 126 W CA 0.481 57.829 57.345 0.006 0.000 1.278 126 W CB -0.047 29.427 29.460 0.023 0.000 1.154 126 W HN 0.382 nan 8.180 nan 0.000 0.486 127 D N 0.229 120.752 120.400 0.206 0.000 2.144 127 D HA -0.154 4.486 4.640 -0.001 0.000 0.199 127 D C 1.747 178.090 176.300 0.071 0.000 0.984 127 D CA 1.515 55.590 54.000 0.124 0.000 0.834 127 D CB -0.468 40.387 40.800 0.092 0.000 0.955 127 D HN 0.224 nan 8.370 nan 0.000 0.465 128 E N 0.284 120.504 120.200 0.032 0.000 2.106 128 E HA -0.037 4.313 4.350 -0.001 0.000 0.192 128 E C 2.049 178.660 176.600 0.019 0.000 0.984 128 E CA 1.043 57.448 56.400 0.007 0.000 0.806 128 E CB -0.101 29.582 29.700 -0.027 0.000 0.750 128 E HN 0.225 nan 8.360 nan 0.000 0.458 129 A N 1.066 123.904 122.820 0.031 0.000 1.933 129 A HA -0.113 4.206 4.320 -0.001 0.000 0.218 129 A C 2.354 179.980 177.584 0.069 0.000 1.175 129 A CA 1.662 53.717 52.037 0.031 0.000 0.628 129 A CB -0.735 18.279 19.000 0.023 0.000 0.814 129 A HN 0.299 nan 8.150 nan 0.000 0.444 130 A N -0.692 122.192 122.820 0.107 0.000 1.902 130 A HA 0.003 4.322 4.320 -0.001 0.000 0.217 130 A C 2.237 179.859 177.584 0.063 0.000 1.181 130 A CA 1.805 53.917 52.037 0.125 0.000 0.623 130 A CB -0.811 18.274 19.000 0.142 0.000 0.818 130 A HN 0.363 nan 8.150 nan 0.000 0.443 131 V N 0.862 120.795 119.914 0.032 0.000 2.323 131 V HA -0.220 3.899 4.120 -0.001 0.000 0.244 131 V C 2.487 178.574 176.094 -0.013 0.000 1.041 131 V CA 1.984 64.276 62.300 -0.013 0.000 1.025 131 V CB -0.839 30.979 31.823 -0.008 0.000 0.656 131 V HN 0.733 nan 8.190 nan 0.000 0.451 132 N N 0.285 118.997 118.700 0.019 0.000 2.120 132 N HA -0.154 4.586 4.740 -0.001 0.000 0.188 132 N C 1.893 177.462 175.510 0.098 0.000 1.024 132 N CA 1.498 54.568 53.050 0.034 0.000 0.852 132 N CB -0.093 38.414 38.487 0.033 0.000 1.003 132 N HN 0.417 nan 8.380 nan 0.000 0.424 133 L N 0.764 122.089 121.223 0.169 0.000 2.131 133 L HA -0.112 4.227 4.340 -0.001 0.000 0.210 133 L C 2.511 179.592 176.870 0.352 0.000 1.092 133 L CA 1.067 56.133 54.840 0.377 0.000 0.759 133 L CB -0.371 41.941 42.059 0.422 0.000 0.903 133 L HN 0.179 nan 8.230 nan 0.000 0.435 134 A N -0.412 122.425 122.820 0.028 0.000 2.067 134 A HA -0.113 4.207 4.320 -0.001 0.000 0.219 134 A C 1.319 178.744 177.584 -0.265 0.000 1.158 134 A CA 0.829 52.610 52.037 -0.428 0.000 0.661 134 A CB -0.241 18.286 19.000 -0.788 0.000 0.801 134 A HN 0.274 nan 8.150 nan 0.000 0.452 135 K N 1.767 122.133 120.400 -0.057 0.000 2.502 135 K HA 0.242 4.562 4.320 -0.001 0.000 0.244 135 K C -0.606 176.033 176.600 0.064 0.000 1.249 135 K CA 0.252 56.536 56.287 -0.004 0.000 1.193 135 K CB -0.185 32.303 32.500 -0.020 0.000 1.674 135 K HN 0.499 nan 8.250 nan 0.000 0.302 136 S N -0.998 114.806 115.700 0.173 0.000 2.570 136 S HA 0.276 4.746 4.470 -0.001 0.000 0.270 136 S C 0.544 175.311 174.600 0.279 0.000 1.149 136 S CA -1.150 57.182 58.200 0.220 0.000 0.837 136 S CB 2.095 65.563 63.200 0.447 0.000 1.124 136 S HN 0.501 nan 8.310 nan 0.000 0.465 137 R N -0.052 120.586 120.500 0.230 0.000 2.096 137 R HA -0.114 4.226 4.340 -0.001 0.000 0.235 137 R C 1.848 178.325 176.300 0.294 0.000 1.127 137 R CA 2.014 58.242 56.100 0.214 0.000 0.968 137 R CB -0.493 29.912 30.300 0.176 0.000 0.861 137 R HN 0.788 nan 8.270 nan 0.000 0.440 138 W N 0.771 122.202 121.300 0.218 0.000 2.302 138 W HA -0.331 4.329 4.660 0.000 0.000 0.320 138 W C 1.896 178.541 176.519 0.211 0.000 1.241 138 W CA 2.020 59.507 57.345 0.237 0.000 1.264 138 W CB -1.131 28.550 29.460 0.368 0.000 1.154 138 W HN 0.224 nan 8.180 nan 0.000 0.483 139 Y N 1.546 121.838 120.300 -0.013 0.000 2.181 139 Y HA -0.240 4.309 4.550 -0.001 0.000 0.288 139 Y C 2.180 177.982 175.900 -0.162 0.000 1.146 139 Y CA 2.763 60.679 58.100 -0.306 0.000 1.164 139 Y CB -1.023 37.383 38.460 -0.089 0.000 0.982 139 Y HN 0.051 nan 8.280 nan 0.000 0.515 140 N N -0.671 118.052 118.700 0.038 0.000 2.270 140 N HA -0.157 4.582 4.740 -0.001 0.000 0.181 140 N C 1.667 177.115 175.510 -0.104 0.000 1.016 140 N CA 1.183 54.207 53.050 -0.043 0.000 0.870 140 N CB -0.041 38.497 38.487 0.085 0.000 0.979 140 N HN 0.357 nan 8.380 nan 0.000 0.431 141 Q N -0.474 119.293 119.800 -0.055 0.000 2.123 141 Q HA 0.053 4.393 4.340 -0.001 0.000 0.196 141 Q C 0.469 176.409 176.000 -0.100 0.000 0.958 141 Q CA 1.080 56.857 55.803 -0.044 0.000 0.841 141 Q CB 0.032 28.788 28.738 0.031 0.000 0.915 141 Q HN 0.417 nan 8.270 nan 0.000 0.455 142 T N -1.686 112.766 114.554 -0.170 0.000 3.410 142 T HA 0.290 4.639 4.350 -0.001 0.000 0.328 142 T C -2.279 172.193 174.700 -0.380 0.000 1.567 142 T CA -1.568 60.412 62.100 -0.199 0.000 1.626 142 T CB 1.353 70.166 68.868 -0.092 0.000 0.939 142 T HN -0.089 nan 8.240 nan 0.000 0.656 143 P HA -0.082 nan 4.420 nan 0.000 0.217 143 P C 1.178 178.224 177.300 -0.424 0.000 1.150 143 P CA 1.038 63.741 63.100 -0.661 0.000 0.832 143 P CB 0.236 31.549 31.700 -0.645 0.000 0.787 144 N N -0.162 118.379 118.700 -0.264 0.000 2.142 144 N HA -0.123 4.617 4.740 -0.001 0.000 0.186 144 N C 2.031 177.443 175.510 -0.162 0.000 1.023 144 N CA 0.900 53.841 53.050 -0.182 0.000 0.852 144 N CB -0.706 37.703 38.487 -0.130 0.000 0.998 144 N HN 0.197 nan 8.380 nan 0.000 0.424 145 R N 0.859 121.272 120.500 -0.146 0.000 2.062 145 R HA 0.043 4.382 4.340 -0.001 0.000 0.229 145 R C 2.027 178.271 176.300 -0.094 0.000 1.128 145 R CA 1.214 57.275 56.100 -0.065 0.000 0.960 145 R CB -0.222 30.088 30.300 0.017 0.000 0.855 145 R HN 0.135 nan 8.270 nan 0.000 0.432 146 A N 1.730 124.342 122.820 -0.348 0.000 1.917 146 A HA -0.222 4.097 4.320 -0.001 0.000 0.219 146 A C 1.988 179.441 177.584 -0.218 0.000 1.182 146 A CA 1.885 53.512 52.037 -0.684 0.000 0.633 146 A CB -0.432 17.782 19.000 -1.309 0.000 0.819 146 A HN 0.396 nan 8.150 nan 0.000 0.448 147 K N -0.738 119.589 120.400 -0.121 0.000 2.103 147 K HA -0.156 4.163 4.320 -0.001 0.000 0.207 147 K C 2.286 178.889 176.600 0.005 0.000 1.048 147 K CA 1.482 57.776 56.287 0.011 0.000 0.930 147 K CB -0.221 32.273 32.500 -0.010 0.000 0.716 147 K HN 0.419 nan 8.250 nan 0.000 0.444 148 R N 0.560 121.028 120.500 -0.055 0.000 2.075 148 R HA -0.076 4.264 4.340 -0.001 0.000 0.232 148 R C 2.362 178.720 176.300 0.096 0.000 1.126 148 R CA 1.141 57.177 56.100 -0.107 0.000 0.963 148 R CB -0.362 29.724 30.300 -0.357 0.000 0.858 148 R HN 0.016 nan 8.270 nan 0.000 0.435 149 V N 1.357 121.387 119.914 0.193 0.000 2.358 149 V HA -0.215 3.905 4.120 -0.001 0.000 0.246 149 V C 2.259 178.479 176.094 0.210 0.000 1.047 149 V CA 1.587 64.024 62.300 0.228 0.000 1.035 149 V CB -0.347 31.721 31.823 0.408 0.000 0.658 149 V HN 0.266 nan 8.190 nan 0.000 0.452 150 I N 0.045 120.816 120.570 0.334 0.000 2.226 150 I HA -0.236 3.933 4.170 -0.001 0.000 0.245 150 I C 2.525 178.792 176.117 0.250 0.000 1.100 150 I CA 1.820 63.356 61.300 0.393 0.000 1.374 150 I CB -0.628 37.555 38.000 0.306 0.000 1.057 150 I HN 0.299 nan 8.210 nan 0.000 0.413 151 T N -0.020 114.617 114.554 0.138 0.000 2.833 151 T HA -0.153 4.197 4.350 -0.001 0.000 0.269 151 T C 1.869 176.584 174.700 0.025 0.000 1.054 151 T CA 1.896 64.040 62.100 0.072 0.000 1.135 151 T CB -0.290 68.599 68.868 0.035 0.000 0.869 151 T HN 0.389 nan 8.240 nan 0.000 0.466 152 T N 1.508 116.065 114.554 0.004 0.000 2.777 152 T HA 0.007 4.357 4.350 -0.001 0.000 0.266 152 T C 1.527 176.104 174.700 -0.204 0.000 1.040 152 T CA 0.844 62.856 62.100 -0.147 0.000 1.141 152 T CB -0.401 68.347 68.868 -0.199 0.000 0.868 152 T HN 0.251 nan 8.240 nan 0.000 0.444 153 F N 1.350 121.242 119.950 -0.096 0.000 2.186 153 F HA 0.127 4.654 4.527 -0.000 0.000 0.299 153 F C 2.538 178.205 175.800 -0.222 0.000 1.090 153 F CA 0.495 58.407 58.000 -0.145 0.000 1.307 153 F CB -0.385 38.637 39.000 0.038 0.000 1.019 153 F HN -0.023 nan 8.300 nan 0.000 0.489 154 R N -0.184 120.391 120.500 0.126 0.000 2.075 154 R HA -0.126 4.213 4.340 -0.001 0.000 0.232 154 R C 2.071 178.303 176.300 -0.113 0.000 1.126 154 R CA 2.007 58.151 56.100 0.074 0.000 0.963 154 R CB -0.333 30.036 30.300 0.116 0.000 0.858 154 R HN 0.383 nan 8.270 nan 0.000 0.435 155 T N -4.316 110.148 114.554 -0.150 0.000 3.037 155 T HA 0.193 4.542 4.350 -0.001 0.000 0.251 155 T C 1.266 175.790 174.700 -0.293 0.000 1.079 155 T CA 0.439 62.431 62.100 -0.180 0.000 1.067 155 T CB 0.710 69.514 68.868 -0.106 0.000 0.948 155 T HN 0.376 nan 8.240 nan 0.000 0.496 156 G N 1.947 110.509 108.800 -0.397 0.000 2.203 156 G HA2 -0.236 3.723 3.960 -0.001 0.000 0.263 156 G HA3 -0.236 3.723 3.960 -0.001 0.000 0.263 156 G C 0.240 174.899 174.900 -0.402 0.000 1.012 156 G CA 0.840 45.669 45.100 -0.451 0.000 0.749 156 G HN 1.218 nan 8.290 nan 0.000 0.512 157 T N -4.830 109.516 114.554 -0.347 0.000 2.888 157 T HA 0.582 4.932 4.350 -0.001 0.000 0.288 157 T C 0.357 174.850 174.700 -0.344 0.000 1.063 157 T CA -0.545 61.368 62.100 -0.312 0.000 1.010 157 T CB 1.297 70.100 68.868 -0.109 0.000 1.214 157 T HN 0.273 nan 8.240 nan 0.000 0.533 158 W N 0.361 121.660 121.300 -0.001 0.000 3.325 158 W HA 0.255 4.915 4.660 -0.000 0.000 0.370 158 W C 0.801 177.380 176.519 0.099 0.000 1.169 158 W CA -0.562 56.817 57.345 0.057 0.000 1.874 158 W CB -0.040 29.438 29.460 0.030 0.000 1.076 158 W HN 0.722 nan 8.180 nan 0.000 0.684 159 D N 0.864 121.386 120.400 0.203 0.000 2.158 159 D HA -0.227 4.413 4.640 -0.001 0.000 0.197 159 D C 2.215 178.584 176.300 0.114 0.000 0.995 159 D CA 1.724 55.807 54.000 0.139 0.000 0.846 159 D CB -0.547 40.291 40.800 0.063 0.000 0.941 159 D HN 0.206 nan 8.370 nan 0.000 0.456 160 A N -0.697 122.183 122.820 0.101 0.000 2.121 160 A HA -0.143 4.177 4.320 -0.001 0.000 0.218 160 A C 1.389 178.844 177.584 -0.215 0.000 1.154 160 A CA 0.902 52.899 52.037 -0.067 0.000 0.679 160 A CB -0.495 18.428 19.000 -0.128 0.000 0.795 160 A HN 0.295 nan 8.150 nan 0.000 0.458 161 Y N -0.490 119.876 120.300 0.110 0.000 2.442 161 Y HA 0.209 4.758 4.550 -0.001 0.000 0.250 161 Y C 0.431 176.357 175.900 0.045 0.000 1.113 161 Y CA -0.147 58.003 58.100 0.085 0.000 1.273 161 Y CB 0.418 38.952 38.460 0.123 0.000 1.138 161 Y HN 0.052 nan 8.280 nan 0.000 0.522 162 K N 1.949 122.458 120.400 0.182 0.000 2.349 162 K HA 0.104 4.424 4.320 -0.001 0.000 0.288 162 K C -0.082 176.551 176.600 0.055 0.000 1.058 162 K CA 0.373 56.722 56.287 0.103 0.000 0.953 162 K CB 0.390 32.952 32.500 0.104 0.000 0.997 162 K HN 0.276 nan 8.250 nan 0.000 0.477 163 N N 0.137 118.858 118.700 0.035 0.000 2.503 163 N HA -0.143 4.596 4.740 -0.001 0.000 0.158 163 N C 0.122 175.637 175.510 0.009 0.000 1.661 163 N CA 0.475 53.534 53.050 0.014 0.000 3.239 163 N CB -0.849 37.639 38.487 0.001 0.000 1.482 163 N HN 0.284 nan 8.380 nan 0.000 1.108 164 L N 0.000 121.234 121.223 0.018 0.000 2.949 164 L HA 0.000 4.339 4.340 -0.001 0.000 0.249 164 L CA 0.000 54.851 54.840 0.018 0.000 0.813 164 L CB 0.000 42.077 42.059 0.031 0.000 0.961 164 L HN 0.000 nan 8.230 nan 0.000 0.502