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 2cuu_1_A DATA FIRST_RESID 1 DATA SEQUENCE MNIFEMLRID EGLRLKIYKD TEGYYTIGIG HLLTKSPSLN AAKSELDKAI DATA SEQUENCE GRNTNGVITK DEAEKLFNQD VDAAVRGILR NAKLKPVYDS LDAVRRAALI DATA SEQUENCE NMVFQMGETG VAGFTNSLRM LQQKRWDEAA XNLAKSRWYN 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 54.789 55.300 -0.851 0.000 0.988 1 M CB 0.000 31.746 32.600 -1.423 0.000 1.302 2 N N 1.898 120.130 118.700 -0.780 0.000 3.020 2 N HA 0.455 5.194 4.740 -0.001 0.000 0.248 2 N C -0.154 175.185 175.510 -0.284 0.000 1.480 2 N CA -0.717 52.108 53.050 -0.374 0.000 0.874 2 N CB 0.246 38.678 38.487 -0.092 0.000 1.433 2 N HN 0.554 nan 8.380 nan 0.000 0.530 3 I N -0.246 120.290 120.570 -0.058 0.000 2.264 3 I HA -0.013 4.156 4.170 -0.001 0.000 0.248 3 I C 1.082 177.062 176.117 -0.228 0.000 1.111 3 I CA 1.431 62.652 61.300 -0.132 0.000 1.382 3 I CB -0.527 37.374 38.000 -0.164 0.000 1.060 3 I HN 0.599 nan 8.210 nan 0.000 0.418 4 F N 1.001 120.876 119.950 -0.124 0.000 2.113 4 F HA -0.157 4.369 4.527 -0.001 0.000 0.297 4 F C 2.515 178.350 175.800 0.058 0.000 1.103 4 F CA 1.882 59.859 58.000 -0.039 0.000 1.248 4 F CB -0.772 38.188 39.000 -0.068 0.000 0.999 4 F HN 0.107 nan 8.300 nan 0.000 0.475 5 E N -0.185 120.067 120.200 0.087 0.000 2.110 5 E HA -0.248 4.101 4.350 -0.001 0.000 0.193 5 E C 2.197 178.726 176.600 -0.119 0.000 0.988 5 E CA 1.219 57.599 56.400 -0.033 0.000 0.804 5 E CB -0.283 29.331 29.700 -0.143 0.000 0.745 5 E HN 0.432 nan 8.360 nan 0.000 0.458 6 M N 0.738 120.180 119.600 -0.264 0.000 2.067 6 M HA -0.186 4.293 4.480 -0.001 0.000 0.260 6 M C 2.162 178.354 176.300 -0.179 0.000 1.069 6 M CA 1.554 56.607 55.300 -0.412 0.000 1.117 6 M CB -0.023 32.273 32.600 -0.506 0.000 1.334 6 M HN 0.122 nan 8.290 nan 0.000 0.407 7 L N -0.229 120.919 121.223 -0.125 0.000 2.131 7 L HA -0.206 4.133 4.340 -0.001 0.000 0.210 7 L C 2.636 179.431 176.870 -0.125 0.000 1.092 7 L CA 1.005 55.768 54.840 -0.129 0.000 0.759 7 L CB -0.622 41.291 42.059 -0.243 0.000 0.903 7 L HN 0.339 nan 8.230 nan 0.000 0.435 8 R N 0.930 121.391 120.500 -0.065 0.000 2.081 8 R HA -0.149 4.190 4.340 -0.001 0.000 0.235 8 R C 2.000 178.252 176.300 -0.081 0.000 1.131 8 R CA 1.708 57.709 56.100 -0.165 0.000 0.960 8 R CB -0.608 29.654 30.300 -0.062 0.000 0.856 8 R HN 0.274 nan 8.270 nan 0.000 0.436 9 I N 0.493 121.060 120.570 -0.005 0.000 2.179 9 I HA -0.250 3.919 4.170 -0.001 0.000 0.242 9 I C 1.448 177.608 176.117 0.071 0.000 1.088 9 I CA 1.658 62.993 61.300 0.058 0.000 1.357 9 I CB -0.325 37.777 38.000 0.171 0.000 1.051 9 I HN 0.186 nan 8.210 nan 0.000 0.409 10 D N 0.335 120.799 120.400 0.106 0.000 2.178 10 D HA -0.127 4.512 4.640 -0.001 0.000 0.202 10 D C 2.035 178.377 176.300 0.069 0.000 0.974 10 D CA 1.024 55.093 54.000 0.116 0.000 0.841 10 D CB -0.050 40.853 40.800 0.171 0.000 0.953 10 D HN 0.350 nan 8.370 nan 0.000 0.478 11 E N -0.151 120.056 120.200 0.012 0.000 2.389 11 E HA 0.233 4.583 4.350 -0.001 0.000 0.199 11 E C 1.348 177.950 176.600 0.003 0.000 0.978 11 E CA 0.450 56.872 56.400 0.037 0.000 0.912 11 E CB 0.790 30.499 29.700 0.015 0.000 0.907 11 E HN 0.176 nan 8.360 nan 0.000 0.494 12 G N 1.623 110.388 108.800 -0.058 0.000 2.741 12 G HA2 -0.219 3.740 3.960 -0.001 0.000 0.222 12 G HA3 -0.219 3.740 3.960 -0.001 0.000 0.222 12 G C -0.958 173.878 174.900 -0.107 0.000 1.364 12 G CA -0.128 44.922 45.100 -0.084 0.000 0.866 12 G HN 0.175 nan 8.290 nan 0.000 0.555 13 L N -0.031 121.129 121.223 -0.106 0.000 2.482 13 L HA 0.849 5.188 4.340 -0.001 0.000 0.269 13 L C -0.159 176.661 176.870 -0.084 0.000 0.967 13 L CA -0.603 54.188 54.840 -0.080 0.000 0.851 13 L CB 1.617 43.633 42.059 -0.071 0.000 1.242 13 L HN 0.796 nan 8.230 nan 0.000 0.404 14 R N 5.351 125.822 120.500 -0.048 0.000 2.575 14 R HA 0.502 4.841 4.340 -0.001 0.000 0.293 14 R C 0.002 176.352 176.300 0.083 0.000 0.983 14 R CA -0.697 55.373 56.100 -0.050 0.000 0.887 14 R CB 1.938 32.066 30.300 -0.287 0.000 1.184 14 R HN 0.694 nan 8.270 nan 0.000 0.445 15 L N 1.245 122.504 121.223 0.060 0.000 2.592 15 L HA 0.236 4.575 4.340 -0.001 0.000 0.227 15 L C 0.632 177.557 176.870 0.093 0.000 1.127 15 L CA 0.531 55.415 54.840 0.073 0.000 0.884 15 L CB -0.004 42.079 42.059 0.040 0.000 1.065 15 L HN 0.369 nan 8.230 nan 0.000 0.457 16 K N 0.951 121.424 120.400 0.122 0.000 2.259 16 K HA 0.431 4.751 4.320 -0.001 0.000 0.249 16 K C -0.244 176.486 176.600 0.216 0.000 0.942 16 K CA -0.806 55.558 56.287 0.127 0.000 0.816 16 K CB 1.991 34.549 32.500 0.096 0.000 1.155 16 K HN -0.138 nan 8.250 nan 0.000 0.428 17 I N 4.962 125.627 120.570 0.158 0.000 2.826 17 I HA -0.103 4.066 4.170 -0.001 0.000 0.295 17 I C -0.254 176.024 176.117 0.269 0.000 1.213 17 I CA 0.582 61.977 61.300 0.159 0.000 1.436 17 I CB -0.246 37.784 38.000 0.050 0.000 1.348 17 I HN 0.563 nan 8.210 nan 0.000 0.570 18 Y N 4.582 124.985 120.300 0.171 0.000 2.644 18 Y HA 0.636 5.186 4.550 -0.001 0.000 0.338 18 Y C -1.166 174.833 175.900 0.165 0.000 1.119 18 Y CA -1.650 56.542 58.100 0.153 0.000 1.060 18 Y CB 0.911 39.425 38.460 0.090 0.000 1.294 18 Y HN 0.259 nan 8.280 nan 0.000 0.472 19 K N 2.366 122.867 120.400 0.168 0.000 2.183 19 K HA 0.212 4.532 4.320 -0.001 0.000 0.274 19 K C -0.799 175.850 176.600 0.082 0.000 1.009 19 K CA -0.796 55.468 56.287 -0.038 0.000 0.888 19 K CB 0.995 33.427 32.500 -0.113 0.000 1.078 19 K HN 0.831 nan 8.250 nan 0.000 0.459 20 D N 0.698 121.073 120.400 -0.041 0.000 2.398 20 D HA -0.084 4.555 4.640 -0.001 0.000 0.264 20 D C 1.176 177.498 176.300 0.037 0.000 1.263 20 D CA -0.170 53.881 54.000 0.086 0.000 1.037 20 D CB -0.041 40.794 40.800 0.059 0.000 1.101 20 D HN 0.558 nan 8.370 nan 0.000 0.551 21 T N -3.277 111.310 114.554 0.054 0.000 2.929 21 T HA -0.121 4.229 4.350 -0.001 0.000 0.271 21 T C 1.056 175.709 174.700 -0.077 0.000 1.085 21 T CA 0.856 62.961 62.100 0.007 0.000 1.125 21 T CB -0.227 68.665 68.868 0.040 0.000 0.874 21 T HN 0.377 nan 8.240 nan 0.000 0.494 22 E N 0.841 120.945 120.200 -0.160 0.000 2.474 22 E HA 0.254 4.604 4.350 -0.001 0.000 0.195 22 E C 1.548 177.744 176.600 -0.674 0.000 1.039 22 E CA 0.507 56.680 56.400 -0.379 0.000 0.881 22 E CB 0.163 29.628 29.700 -0.392 0.000 0.970 22 E HN 0.739 nan 8.360 nan 0.000 0.486 23 G N 1.295 109.825 108.800 -0.449 0.000 2.136 23 G HA2 -0.268 3.692 3.960 -0.001 0.000 0.242 23 G HA3 -0.268 3.692 3.960 -0.001 0.000 0.242 23 G C -0.340 174.288 174.900 -0.453 0.000 0.989 23 G CA -0.029 44.826 45.100 -0.408 0.000 0.682 23 G HN 0.131 nan 8.290 nan 0.000 0.522 24 Y N -0.200 119.977 120.300 -0.206 0.000 2.323 24 Y HA 0.616 5.166 4.550 -0.001 0.000 0.331 24 Y C 0.791 176.525 175.900 -0.277 0.000 1.092 24 Y CA -2.126 55.823 58.100 -0.251 0.000 1.150 24 Y CB 0.449 38.830 38.460 -0.131 0.000 1.200 24 Y HN 0.177 nan 8.280 nan 0.000 0.472 25 Y N 1.604 121.946 120.300 0.069 0.000 2.721 25 Y HA 0.222 4.771 4.550 -0.001 0.000 0.329 25 Y C 0.746 176.559 175.900 -0.145 0.000 1.211 25 Y CA 0.366 58.431 58.100 -0.059 0.000 1.512 25 Y CB 0.021 38.467 38.460 -0.023 0.000 1.249 25 Y HN 0.514 nan 8.280 nan 0.000 0.549 26 T N 4.493 118.941 114.554 -0.176 0.000 2.864 26 T HA 0.723 5.072 4.350 -0.001 0.000 0.299 26 T C -1.161 173.321 174.700 -0.362 0.000 1.166 26 T CA -0.734 61.159 62.100 -0.345 0.000 1.007 26 T CB 2.071 70.585 68.868 -0.590 0.000 1.219 26 T HN 0.535 nan 8.240 nan 0.000 0.506 27 I N -0.513 120.034 120.570 -0.039 0.000 3.181 27 I HA 0.564 4.733 4.170 -0.001 0.000 0.311 27 I C 0.592 176.894 176.117 0.308 0.000 1.287 27 I CA 0.255 61.675 61.300 0.201 0.000 0.958 27 I CB 1.659 39.755 38.000 0.160 0.000 1.294 27 I HN 0.913 nan 8.210 nan 0.000 0.467 28 G N 4.225 113.196 108.800 0.285 0.000 2.556 28 G HA2 -0.278 3.681 3.960 -0.001 0.000 0.283 28 G HA3 -0.278 3.681 3.960 -0.001 0.000 0.283 28 G C -0.136 174.865 174.900 0.170 0.000 1.177 28 G CA 0.332 45.546 45.100 0.189 0.000 0.978 28 G HN 0.718 nan 8.290 nan 0.000 0.554 29 I N 2.656 123.283 120.570 0.094 0.000 2.417 29 I HA 0.470 4.640 4.170 -0.001 0.000 0.283 29 I C 1.390 177.617 176.117 0.183 0.000 1.121 29 I CA 0.633 61.886 61.300 -0.079 0.000 1.211 29 I CB 0.205 37.804 38.000 -0.668 0.000 1.492 29 I HN 1.768 nan 8.210 nan 0.000 0.522 30 G N 3.047 112.033 108.800 0.309 0.000 2.249 30 G HA2 -0.343 3.616 3.960 -0.001 0.000 0.273 30 G HA3 -0.343 3.616 3.960 -0.001 0.000 0.273 30 G C 0.126 175.218 174.900 0.320 0.000 1.036 30 G CA 0.096 45.432 45.100 0.394 0.000 0.824 30 G HN 0.792 nan 8.290 nan 0.000 0.504 31 H N -0.366 118.814 119.070 0.184 0.000 2.911 31 H HA 0.513 5.068 4.556 -0.001 0.000 0.273 31 H C 0.664 175.997 175.328 0.008 0.000 1.157 31 H CA -0.907 55.193 56.048 0.086 0.000 1.402 31 H CB 0.360 30.187 29.762 0.109 0.000 1.463 31 H HN 0.334 nan 8.280 nan 0.000 0.475 32 L N 5.769 126.731 121.223 -0.434 0.000 2.462 32 L HA 0.043 4.383 4.340 -0.001 0.000 0.272 32 L C -0.066 176.567 176.870 -0.396 0.000 1.166 32 L CA 0.521 55.169 54.840 -0.319 0.000 0.880 32 L CB 0.189 42.096 42.059 -0.253 0.000 1.142 32 L HN 0.864 nan 8.230 nan 0.000 0.473 33 L N 3.100 124.239 121.223 -0.139 0.000 2.200 33 L HA 0.227 4.567 4.340 -0.001 0.000 0.200 33 L C 0.853 177.698 176.870 -0.042 0.000 1.072 33 L CA 0.845 55.665 54.840 -0.033 0.000 0.787 33 L CB -0.079 42.018 42.059 0.062 0.000 0.957 33 L HN 0.808 nan 8.230 nan 0.000 0.459 34 T N -2.073 112.460 114.554 -0.034 0.000 2.827 34 T HA 0.181 4.531 4.350 -0.001 0.000 0.328 34 T C -0.554 174.068 174.700 -0.130 0.000 1.598 34 T CA -0.657 61.405 62.100 -0.063 0.000 1.043 34 T CB 1.423 70.296 68.868 0.007 0.000 1.447 34 T HN -0.014 nan 8.240 nan 0.000 0.491 35 K N 0.975 121.215 120.400 -0.267 0.000 2.404 35 K HA 0.216 4.536 4.320 -0.001 0.000 0.194 35 K C 0.804 177.328 176.600 -0.126 0.000 1.023 35 K CA -0.097 55.872 56.287 -0.529 0.000 1.094 35 K CB 0.385 32.410 32.500 -0.792 0.000 0.841 35 K HN 0.443 nan 8.250 nan 0.000 0.523 36 S N 2.442 118.137 115.700 -0.009 0.000 2.549 36 S HA 0.075 4.544 4.470 -0.001 0.000 0.283 36 S C -1.520 173.189 174.600 0.181 0.000 1.320 36 S CA -1.342 56.904 58.200 0.076 0.000 1.058 36 S CB 0.668 63.908 63.200 0.067 0.000 0.882 36 S HN 0.055 nan 8.310 nan 0.000 0.498 37 P HA 0.047 nan 4.420 nan 0.000 0.242 37 P C 0.054 177.533 177.300 0.299 0.000 1.197 37 P CA 0.132 63.344 63.100 0.188 0.000 0.765 37 P CB -0.068 31.696 31.700 0.106 0.000 0.936 38 S N 0.484 116.324 115.700 0.234 0.000 2.439 38 S HA 0.179 4.648 4.470 -0.001 0.000 0.282 38 S C 1.066 175.684 174.600 0.030 0.000 1.170 38 S CA -0.733 57.549 58.200 0.136 0.000 1.054 38 S CB 0.099 63.335 63.200 0.060 0.000 0.956 38 S HN -0.126 nan 8.310 nan 0.000 0.490 39 L N 6.174 127.324 121.223 -0.122 0.000 2.083 39 L HA -0.016 4.323 4.340 -0.001 0.000 0.209 39 L C 1.920 178.617 176.870 -0.289 0.000 1.083 39 L CA 1.852 56.383 54.840 -0.515 0.000 0.752 39 L CB -0.824 41.014 42.059 -0.367 0.000 0.899 39 L HN 0.658 nan 8.230 nan 0.000 0.433 40 N N 0.143 118.763 118.700 -0.133 0.000 2.104 40 N HA -0.154 4.585 4.740 -0.001 0.000 0.190 40 N C 1.838 177.305 175.510 -0.071 0.000 1.024 40 N CA 1.558 54.557 53.050 -0.085 0.000 0.853 40 N CB -0.435 38.026 38.487 -0.043 0.000 1.008 40 N HN 0.531 nan 8.380 nan 0.000 0.424 41 A N 0.941 123.730 122.820 -0.053 0.000 1.902 41 A HA 0.016 4.335 4.320 -0.001 0.000 0.217 41 A C 2.380 179.941 177.584 -0.038 0.000 1.181 41 A CA 1.945 53.966 52.037 -0.026 0.000 0.623 41 A CB -0.837 18.167 19.000 0.007 0.000 0.818 41 A HN 0.318 nan 8.150 nan 0.000 0.443 42 A N -0.102 122.668 122.820 -0.083 0.000 1.902 42 A HA -0.173 4.147 4.320 -0.001 0.000 0.217 42 A C 2.104 179.639 177.584 -0.082 0.000 1.181 42 A CA 1.839 53.823 52.037 -0.088 0.000 0.623 42 A CB -0.446 18.407 19.000 -0.246 0.000 0.818 42 A HN 0.552 nan 8.150 nan 0.000 0.443 43 K N -0.007 120.325 120.400 -0.114 0.000 2.097 43 K HA -0.071 4.248 4.320 -0.001 0.000 0.206 43 K C 2.322 178.900 176.600 -0.036 0.000 1.049 43 K CA 1.439 57.683 56.287 -0.071 0.000 0.933 43 K CB -0.182 32.272 32.500 -0.077 0.000 0.717 43 K HN 0.434 nan 8.250 nan 0.000 0.442 44 S N 1.190 116.871 115.700 -0.033 0.000 2.368 44 S HA -0.121 4.349 4.470 -0.001 0.000 0.225 44 S C 1.725 176.322 174.600 -0.004 0.000 1.030 44 S CA 1.093 59.284 58.200 -0.016 0.000 0.999 44 S CB -0.124 63.067 63.200 -0.015 0.000 0.844 44 S HN 0.264 nan 8.310 nan 0.000 0.459 45 E N 1.105 121.306 120.200 0.002 0.000 2.051 45 E HA -0.111 4.238 4.350 -0.001 0.000 0.192 45 E C 2.137 178.760 176.600 0.037 0.000 0.991 45 E CA 0.647 57.061 56.400 0.023 0.000 0.799 45 E CB -0.616 29.103 29.700 0.031 0.000 0.748 45 E HN 0.331 nan 8.360 nan 0.000 0.449 46 L N 2.065 123.307 121.223 0.031 0.000 1.989 46 L HA -0.201 4.139 4.340 -0.001 0.000 0.211 46 L C 1.564 178.440 176.870 0.010 0.000 1.071 46 L CA 2.026 56.884 54.840 0.030 0.000 0.749 46 L CB -0.688 41.384 42.059 0.021 0.000 0.890 46 L HN -0.067 nan 8.230 nan 0.000 0.431 47 D N -0.404 119.998 120.400 0.003 0.000 2.123 47 D HA -0.241 4.399 4.640 -0.001 0.000 0.196 47 D C 2.151 178.451 176.300 -0.000 0.000 0.992 47 D CA 1.586 55.586 54.000 -0.001 0.000 0.833 47 D CB -0.137 40.661 40.800 -0.005 0.000 0.954 47 D HN 0.453 nan 8.370 nan 0.000 0.455 48 K N 0.641 121.043 120.400 0.004 0.000 2.057 48 K HA -0.068 4.251 4.320 -0.001 0.000 0.206 48 K C 2.009 178.612 176.600 0.005 0.000 1.050 48 K CA 1.296 57.586 56.287 0.006 0.000 0.935 48 K CB -0.054 32.451 32.500 0.009 0.000 0.715 48 K HN 0.027 nan 8.250 nan 0.000 0.439 49 A N 1.323 124.148 122.820 0.008 0.000 1.902 49 A HA -0.110 4.209 4.320 -0.001 0.000 0.217 49 A C 2.003 179.567 177.584 -0.032 0.000 1.181 49 A CA 1.374 53.404 52.037 -0.011 0.000 0.623 49 A CB -0.384 18.601 19.000 -0.025 0.000 0.818 49 A HN 0.337 nan 8.150 nan 0.000 0.443 50 I N -1.535 119.020 120.570 -0.026 0.000 2.852 50 I HA 0.096 4.265 4.170 -0.001 0.000 0.264 50 I C 1.809 177.920 176.117 -0.011 0.000 1.179 50 I CA 1.365 62.653 61.300 -0.021 0.000 1.480 50 I CB -1.564 36.426 38.000 -0.015 0.000 1.111 50 I HN 0.542 nan 8.210 nan 0.000 0.441 51 G N 2.759 111.555 108.800 -0.007 0.000 2.142 51 G HA2 -0.253 3.707 3.960 -0.001 0.000 0.225 51 G HA3 -0.253 3.707 3.960 -0.001 0.000 0.225 51 G C 0.315 175.214 174.900 -0.003 0.000 1.015 51 G CA 0.416 45.514 45.100 -0.004 0.000 0.716 51 G HN 0.626 nan 8.290 nan 0.000 0.508 52 R N -2.170 118.329 120.500 -0.003 0.000 2.733 52 R HA 0.523 4.862 4.340 -0.001 0.000 0.272 52 R C -1.211 175.088 176.300 -0.002 0.000 1.029 52 R CA -1.136 54.963 56.100 -0.002 0.000 0.888 52 R CB 0.216 30.516 30.300 -0.001 0.000 1.251 52 R HN -0.049 nan 8.270 nan 0.000 0.464 53 N N 1.389 120.087 118.700 -0.002 0.000 2.402 53 N HA 0.034 4.773 4.740 -0.001 0.000 0.259 53 N C 0.320 175.829 175.510 -0.002 0.000 1.167 53 N CA 0.436 53.484 53.050 -0.003 0.000 0.949 53 N CB 1.519 40.004 38.487 -0.003 0.000 1.212 53 N HN 0.749 nan 8.380 nan 0.000 0.493 54 T N -1.429 113.124 114.554 -0.003 0.000 3.040 54 T HA -0.013 4.337 4.350 -0.001 0.000 0.252 54 T C 0.858 175.558 174.700 -0.000 0.000 1.064 54 T CA -0.083 62.017 62.100 0.000 0.000 1.110 54 T CB 0.009 68.879 68.868 0.003 0.000 0.921 54 T HN 0.397 nan 8.240 nan 0.000 0.480 55 N N 1.341 120.037 118.700 -0.006 0.000 2.727 55 N HA -0.160 4.579 4.740 -0.001 0.000 0.249 55 N C 0.932 176.437 175.510 -0.008 0.000 1.048 55 N CA 1.385 54.429 53.050 -0.010 0.000 0.714 55 N CB -1.628 36.855 38.487 -0.007 0.000 0.959 55 N HN 1.189 nan 8.380 nan 0.000 0.544 56 G N -2.812 105.983 108.800 -0.008 0.000 2.162 56 G HA2 -0.236 3.724 3.960 -0.001 0.000 0.260 56 G HA3 -0.236 3.724 3.960 -0.001 0.000 0.260 56 G C -0.095 174.820 174.900 0.025 0.000 0.976 56 G CA 0.417 45.517 45.100 0.000 0.000 0.655 56 G HN 0.907 nan 8.290 nan 0.000 0.533 57 V N 1.678 121.606 119.914 0.023 0.000 2.709 57 V HA 0.796 4.915 4.120 -0.001 0.000 0.308 57 V C 0.424 176.534 176.094 0.027 0.000 1.062 57 V CA -0.415 61.904 62.300 0.031 0.000 0.901 57 V CB 1.920 33.758 31.823 0.025 0.000 1.003 57 V HN 0.753 nan 8.190 nan 0.000 0.425 58 I N 0.875 121.466 120.570 0.035 0.000 3.145 58 I HA 0.886 5.055 4.170 -0.001 0.000 0.313 58 I C 0.224 176.358 176.117 0.028 0.000 1.122 58 I CA -0.623 60.694 61.300 0.028 0.000 0.987 58 I CB 2.578 40.596 38.000 0.031 0.000 1.236 58 I HN 0.655 nan 8.210 nan 0.000 0.453 59 T N -0.932 113.635 114.554 0.022 0.000 2.881 59 T HA 0.296 4.646 4.350 -0.001 0.000 0.278 59 T C 0.777 175.493 174.700 0.025 0.000 0.982 59 T CA -0.474 61.639 62.100 0.020 0.000 0.989 59 T CB 1.751 70.628 68.868 0.015 0.000 1.058 59 T HN 0.900 nan 8.240 nan 0.000 0.529 60 K N 0.099 120.512 120.400 0.022 0.000 2.057 60 K HA -0.169 4.151 4.320 -0.001 0.000 0.207 60 K C 1.463 178.083 176.600 0.034 0.000 1.049 60 K CA 1.837 58.139 56.287 0.025 0.000 0.931 60 K CB -0.351 32.159 32.500 0.016 0.000 0.714 60 K HN 0.606 nan 8.250 nan 0.000 0.440 61 D N 0.796 121.212 120.400 0.027 0.000 2.123 61 D HA -0.160 4.480 4.640 -0.001 0.000 0.196 61 D C 1.723 178.046 176.300 0.037 0.000 0.992 61 D CA 1.292 55.310 54.000 0.029 0.000 0.833 61 D CB -0.110 40.700 40.800 0.018 0.000 0.954 61 D HN 0.381 nan 8.370 nan 0.000 0.455 62 E N 0.475 120.692 120.200 0.030 0.000 2.077 62 E HA -0.122 4.227 4.350 -0.001 0.000 0.193 62 E C 2.124 178.748 176.600 0.040 0.000 0.989 62 E CA 1.009 57.424 56.400 0.025 0.000 0.800 62 E CB -0.079 29.629 29.700 0.014 0.000 0.746 62 E HN 0.208 nan 8.360 nan 0.000 0.452 63 A N 1.491 124.343 122.820 0.054 0.000 1.908 63 A HA -0.270 4.050 4.320 -0.001 0.000 0.218 63 A C 1.930 179.599 177.584 0.142 0.000 1.181 63 A CA 1.673 53.759 52.037 0.081 0.000 0.627 63 A CB -0.478 18.563 19.000 0.069 0.000 0.818 63 A HN 0.183 nan 8.150 nan 0.000 0.445 64 E N -0.654 119.631 120.200 0.142 0.000 2.150 64 E HA -0.190 4.160 4.350 -0.001 0.000 0.193 64 E C 2.069 178.800 176.600 0.218 0.000 0.985 64 E CA 1.244 57.779 56.400 0.225 0.000 0.814 64 E CB -0.100 29.692 29.700 0.152 0.000 0.752 64 E HN 0.679 nan 8.360 nan 0.000 0.466 65 K N 1.071 121.546 120.400 0.126 0.000 2.025 65 K HA -0.129 4.190 4.320 -0.001 0.000 0.207 65 K C 2.124 178.788 176.600 0.106 0.000 1.049 65 K CA 0.888 57.228 56.287 0.090 0.000 0.933 65 K CB -0.030 32.495 32.500 0.042 0.000 0.714 65 K HN 0.065 nan 8.250 nan 0.000 0.438 66 L N 0.327 121.598 121.223 0.081 0.000 2.079 66 L HA -0.188 4.151 4.340 -0.001 0.000 0.210 66 L C 2.473 179.495 176.870 0.253 0.000 1.081 66 L CA 0.985 55.848 54.840 0.038 0.000 0.752 66 L CB -0.541 41.414 42.059 -0.172 0.000 0.896 66 L HN 0.221 nan 8.230 nan 0.000 0.433 67 F N 1.513 121.560 119.950 0.162 0.000 2.102 67 F HA -0.251 4.276 4.527 -0.001 0.000 0.298 67 F C 2.489 178.467 175.800 0.297 0.000 1.105 67 F CA 1.728 59.889 58.000 0.268 0.000 1.239 67 F CB -0.607 38.538 39.000 0.241 0.000 0.991 67 F HN 0.109 nan 8.300 nan 0.000 0.474 68 N N 0.570 119.397 118.700 0.211 0.000 2.069 68 N HA -0.214 4.526 4.740 -0.001 0.000 0.191 68 N C 1.843 177.420 175.510 0.111 0.000 1.031 68 N CA 1.882 55.033 53.050 0.167 0.000 0.852 68 N CB -0.408 38.155 38.487 0.126 0.000 1.018 68 N HN 0.525 nan 8.380 nan 0.000 0.423 69 Q N -0.278 119.588 119.800 0.111 0.000 2.084 69 Q HA -0.118 4.221 4.340 -0.001 0.000 0.202 69 Q C 1.188 177.241 176.000 0.087 0.000 0.978 69 Q CA 1.367 57.219 55.803 0.083 0.000 0.844 69 Q CB -0.064 28.716 28.738 0.069 0.000 0.898 69 Q HN 0.413 nan 8.270 nan 0.000 0.426 70 D N -0.062 120.430 120.400 0.153 0.000 2.144 70 D HA -0.104 4.536 4.640 -0.001 0.000 0.200 70 D C 1.993 178.383 176.300 0.150 0.000 0.978 70 D CA 0.803 54.892 54.000 0.149 0.000 0.833 70 D CB -0.098 40.855 40.800 0.256 0.000 0.961 70 D HN 0.039 nan 8.370 nan 0.000 0.470 71 V N 1.183 121.146 119.914 0.082 0.000 2.307 71 V HA -0.219 3.900 4.120 -0.001 0.000 0.245 71 V C 2.180 178.230 176.094 -0.073 0.000 1.045 71 V CA 1.742 63.972 62.300 -0.117 0.000 1.024 71 V CB -0.430 30.955 31.823 -0.729 0.000 0.651 71 V HN 0.092 nan 8.190 nan 0.000 0.449 72 D N 0.440 120.823 120.400 -0.028 0.000 2.104 72 D HA -0.181 4.458 4.640 -0.001 0.000 0.194 72 D C 2.155 178.445 176.300 -0.017 0.000 0.994 72 D CA 1.817 55.815 54.000 -0.003 0.000 0.830 72 D CB -0.187 40.630 40.800 0.029 0.000 0.959 72 D HN 0.364 nan 8.370 nan 0.000 0.452 73 A N 0.539 123.355 122.820 -0.007 0.000 1.908 73 A HA -0.026 4.294 4.320 -0.001 0.000 0.218 73 A C 2.398 179.957 177.584 -0.042 0.000 1.181 73 A CA 2.574 54.597 52.037 -0.023 0.000 0.627 73 A CB -0.996 17.991 19.000 -0.021 0.000 0.818 73 A HN 0.326 nan 8.150 nan 0.000 0.445 74 A N -0.592 122.212 122.820 -0.027 0.000 1.877 74 A HA 0.005 4.324 4.320 -0.001 0.000 0.216 74 A C 2.247 179.784 177.584 -0.079 0.000 1.186 74 A CA 1.811 53.831 52.037 -0.028 0.000 0.620 74 A CB -0.988 18.048 19.000 0.059 0.000 0.822 74 A HN 0.400 nan 8.150 nan 0.000 0.443 75 V N 0.102 119.959 119.914 -0.094 0.000 2.295 75 V HA -0.279 3.841 4.120 -0.001 0.000 0.246 75 V C 2.653 178.636 176.094 -0.186 0.000 1.049 75 V CA 2.366 64.562 62.300 -0.174 0.000 1.024 75 V CB -0.853 30.901 31.823 -0.115 0.000 0.648 75 V HN 0.679 nan 8.190 nan 0.000 0.447 76 R N 0.276 120.711 120.500 -0.108 0.000 2.091 76 R HA -0.167 4.173 4.340 -0.001 0.000 0.238 76 R C 2.329 178.573 176.300 -0.092 0.000 1.136 76 R CA 1.936 57.985 56.100 -0.085 0.000 0.959 76 R CB -0.785 29.485 30.300 -0.050 0.000 0.856 76 R HN 0.550 nan 8.270 nan 0.000 0.437 77 G N 0.824 109.570 108.800 -0.089 0.000 2.418 77 G HA2 -0.226 3.734 3.960 -0.001 0.000 0.217 77 G HA3 -0.226 3.734 3.960 -0.001 0.000 0.217 77 G C 1.479 176.321 174.900 -0.097 0.000 1.158 77 G CA 0.868 45.920 45.100 -0.079 0.000 0.771 77 G HN 0.283 nan 8.290 nan 0.000 0.545 78 I N 0.469 120.951 120.570 -0.146 0.000 2.163 78 I HA -0.169 4.001 4.170 -0.001 0.000 0.243 78 I C 2.679 178.695 176.117 -0.169 0.000 1.085 78 I CA 0.889 62.081 61.300 -0.180 0.000 1.347 78 I CB -0.192 37.607 38.000 -0.335 0.000 1.044 78 I HN 0.124 nan 8.210 nan 0.000 0.408 79 L N -0.074 121.027 121.223 -0.204 0.000 2.191 79 L HA -0.162 4.177 4.340 -0.001 0.000 0.212 79 L C 2.392 179.224 176.870 -0.064 0.000 1.103 79 L CA 1.196 55.959 54.840 -0.129 0.000 0.769 79 L CB -0.498 41.485 42.059 -0.126 0.000 0.908 79 L HN 0.177 nan 8.230 nan 0.000 0.438 80 R N -0.596 119.868 120.500 -0.061 0.000 2.297 80 R HA 0.048 4.388 4.340 -0.001 0.000 0.197 80 R C 0.691 176.975 176.300 -0.028 0.000 0.943 80 R CA -0.115 55.963 56.100 -0.037 0.000 1.038 80 R CB -0.022 30.257 30.300 -0.036 0.000 0.957 80 R HN 0.233 nan 8.270 nan 0.000 0.484 81 N N 0.525 119.206 118.700 -0.033 0.000 2.422 81 N HA 0.091 4.831 4.740 -0.001 0.000 0.266 81 N C 0.417 175.922 175.510 -0.007 0.000 1.007 81 N CA 0.043 53.081 53.050 -0.020 0.000 0.941 81 N CB 1.695 40.168 38.487 -0.024 0.000 1.115 81 N HN 0.027 nan 8.380 nan 0.000 0.492 82 A N 4.586 127.405 122.820 -0.001 0.000 2.019 82 A HA -0.134 4.185 4.320 -0.001 0.000 0.219 82 A C 1.889 179.481 177.584 0.013 0.000 1.164 82 A CA 1.373 53.414 52.037 0.006 0.000 0.644 82 A CB -0.017 18.985 19.000 0.004 0.000 0.805 82 A HN 0.783 nan 8.150 nan 0.000 0.449 83 K N -0.710 119.698 120.400 0.013 0.000 2.128 83 K HA 0.214 4.533 4.320 -0.001 0.000 0.202 83 K C 1.705 178.322 176.600 0.028 0.000 1.050 83 K CA 0.822 57.121 56.287 0.020 0.000 0.966 83 K CB -0.172 32.340 32.500 0.020 0.000 0.759 83 K HN 0.415 nan 8.250 nan 0.000 0.454 84 L N 1.189 122.426 121.223 0.023 0.000 2.131 84 L HA -0.039 4.300 4.340 -0.001 0.000 0.206 84 L C 2.556 179.467 176.870 0.069 0.000 1.087 84 L CA 0.870 55.733 54.840 0.038 0.000 0.767 84 L CB -0.313 41.750 42.059 0.008 0.000 0.917 84 L HN 0.123 nan 8.230 nan 0.000 0.441 85 K N 0.816 121.242 120.400 0.043 0.000 2.009 85 K HA -0.171 4.148 4.320 -0.001 0.000 0.210 85 K C -0.493 176.178 176.600 0.118 0.000 1.049 85 K CA 1.761 58.090 56.287 0.070 0.000 0.929 85 K CB -0.876 31.642 32.500 0.031 0.000 0.714 85 K HN 0.162 nan 8.250 nan 0.000 0.440 86 P HA -0.134 nan 4.420 nan 0.000 0.216 86 P C 1.552 178.906 177.300 0.089 0.000 1.150 86 P CA 1.125 64.270 63.100 0.074 0.000 0.837 86 P CB -0.046 31.681 31.700 0.045 0.000 0.786 87 V N -0.766 119.208 119.914 0.100 0.000 2.270 87 V HA -0.252 3.867 4.120 -0.001 0.000 0.245 87 V C 2.621 178.808 176.094 0.155 0.000 1.043 87 V CA 1.761 64.126 62.300 0.108 0.000 1.014 87 V CB -1.626 30.252 31.823 0.092 0.000 0.645 87 V HN -0.036 nan 8.190 nan 0.000 0.447 88 Y N 1.556 121.891 120.300 0.059 0.000 2.114 88 Y HA -0.297 4.251 4.550 -0.002 0.000 0.282 88 Y C 2.421 178.356 175.900 0.058 0.000 1.165 88 Y CA 2.223 60.361 58.100 0.063 0.000 1.148 88 Y CB -0.377 38.109 38.460 0.043 0.000 0.972 88 Y HN 0.307 nan 8.280 nan 0.000 0.504 89 D N -0.790 119.722 120.400 0.186 0.000 2.182 89 D HA -0.171 4.469 4.640 -0.001 0.000 0.201 89 D C 2.381 178.696 176.300 0.026 0.000 0.986 89 D CA 1.615 55.671 54.000 0.093 0.000 0.847 89 D CB -0.461 40.409 40.800 0.116 0.000 0.942 89 D HN 0.498 nan 8.370 nan 0.000 0.467 90 S N -0.631 115.094 115.700 0.043 0.000 2.489 90 S HA 0.008 4.478 4.470 -0.001 0.000 0.228 90 S C 1.013 175.647 174.600 0.057 0.000 0.995 90 S CA -0.081 58.147 58.200 0.046 0.000 0.934 90 S CB -0.130 63.104 63.200 0.055 0.000 0.771 90 S HN 0.091 nan 8.310 nan 0.000 0.522 91 L N 2.890 124.121 121.223 0.014 0.000 2.399 91 L HA 0.392 4.732 4.340 -0.001 0.000 0.265 91 L C 0.485 177.310 176.870 -0.076 0.000 1.089 91 L CA -1.000 53.851 54.840 0.017 0.000 0.802 91 L CB 0.541 42.596 42.059 -0.007 0.000 1.180 91 L HN 0.361 nan 8.230 nan 0.000 0.454 92 D N 1.054 121.413 120.400 -0.068 0.000 2.371 92 D HA 0.073 4.713 4.640 -0.001 0.000 0.242 92 D C 0.763 176.963 176.300 -0.167 0.000 1.218 92 D CA -0.158 53.779 54.000 -0.105 0.000 0.945 92 D CB 1.431 42.163 40.800 -0.113 0.000 1.137 92 D HN 0.579 nan 8.370 nan 0.000 0.464 93 A N 0.882 123.623 122.820 -0.133 0.000 1.940 93 A HA -0.112 4.208 4.320 -0.001 0.000 0.219 93 A C 2.334 179.829 177.584 -0.148 0.000 1.176 93 A CA 1.417 53.387 52.037 -0.111 0.000 0.631 93 A CB -0.809 18.178 19.000 -0.022 0.000 0.814 93 A HN 0.449 nan 8.150 nan 0.000 0.446 94 V N -0.074 119.683 119.914 -0.262 0.000 2.307 94 V HA -0.242 3.877 4.120 -0.001 0.000 0.245 94 V C 2.589 178.342 176.094 -0.569 0.000 1.045 94 V CA 2.157 64.117 62.300 -0.566 0.000 1.024 94 V CB -0.808 30.533 31.823 -0.803 0.000 0.651 94 V HN 0.528 nan 8.190 nan 0.000 0.449 95 R N -0.270 119.967 120.500 -0.438 0.000 2.115 95 R HA -0.083 4.256 4.340 -0.001 0.000 0.230 95 R C 2.522 178.677 176.300 -0.241 0.000 1.111 95 R CA 1.085 56.963 56.100 -0.371 0.000 0.976 95 R CB -0.339 29.833 30.300 -0.214 0.000 0.870 95 R HN 0.479 nan 8.270 nan 0.000 0.445 96 R N 0.517 120.882 120.500 -0.225 0.000 2.091 96 R HA -0.132 4.207 4.340 -0.001 0.000 0.238 96 R C 2.364 178.653 176.300 -0.018 0.000 1.136 96 R CA 1.579 57.553 56.100 -0.210 0.000 0.959 96 R CB -0.426 29.592 30.300 -0.471 0.000 0.856 96 R HN 0.210 nan 8.270 nan 0.000 0.437 97 A N 1.148 123.920 122.820 -0.080 0.000 1.908 97 A HA -0.151 4.168 4.320 -0.001 0.000 0.218 97 A C 2.372 179.884 177.584 -0.120 0.000 1.181 97 A CA 1.767 53.793 52.037 -0.017 0.000 0.627 97 A CB -0.666 18.419 19.000 0.142 0.000 0.818 97 A HN 0.426 nan 8.150 nan 0.000 0.445 98 A N -0.718 121.888 122.820 -0.356 0.000 1.902 98 A HA -0.046 4.273 4.320 -0.001 0.000 0.217 98 A C 2.127 179.537 177.584 -0.290 0.000 1.181 98 A CA 1.742 53.436 52.037 -0.572 0.000 0.623 98 A CB -0.573 17.548 19.000 -1.465 0.000 0.818 98 A HN 0.595 nan 8.150 nan 0.000 0.443 99 L N -0.077 121.125 121.223 -0.035 0.000 2.056 99 L HA -0.080 4.259 4.340 -0.001 0.000 0.207 99 L C 2.239 179.182 176.870 0.121 0.000 1.078 99 L CA 1.608 56.599 54.840 0.251 0.000 0.749 99 L CB -0.397 41.880 42.059 0.364 0.000 0.901 99 L HN 0.445 nan 8.230 nan 0.000 0.433 100 I N -0.503 120.132 120.570 0.108 0.000 2.226 100 I HA -0.312 3.858 4.170 -0.001 0.000 0.245 100 I C 2.392 178.548 176.117 0.066 0.000 1.100 100 I CA 1.344 62.686 61.300 0.070 0.000 1.374 100 I CB -0.645 37.386 38.000 0.052 0.000 1.057 100 I HN 0.425 nan 8.210 nan 0.000 0.413 101 N N 1.429 120.148 118.700 0.032 0.000 2.036 101 N HA -0.218 4.521 4.740 -0.001 0.000 0.195 101 N C 1.972 177.547 175.510 0.108 0.000 1.037 101 N CA 1.924 55.009 53.050 0.058 0.000 0.855 101 N CB -0.139 38.374 38.487 0.044 0.000 1.033 101 N HN 0.281 nan 8.380 nan 0.000 0.423 102 M N 0.054 119.667 119.600 0.022 0.000 2.080 102 M HA -0.154 4.326 4.480 -0.001 0.000 0.260 102 M C 2.289 178.525 176.300 -0.107 0.000 1.068 102 M CA 1.230 56.438 55.300 -0.153 0.000 1.109 102 M CB -0.346 32.037 32.600 -0.361 0.000 1.342 102 M HN -0.040 nan 8.290 nan 0.000 0.405 103 V N -0.043 119.848 119.914 -0.037 0.000 2.343 103 V HA -0.271 3.848 4.120 -0.001 0.000 0.247 103 V C 2.142 178.259 176.094 0.039 0.000 1.051 103 V CA 1.898 64.184 62.300 -0.023 0.000 1.036 103 V CB -0.804 31.007 31.823 -0.019 0.000 0.654 103 V HN 0.349 nan 8.190 nan 0.000 0.451 104 F N 0.634 120.565 119.950 -0.033 0.000 2.095 104 F HA -0.271 4.255 4.527 -0.001 0.000 0.298 104 F C 2.614 178.430 175.800 0.026 0.000 1.104 104 F CA 2.486 60.490 58.000 0.007 0.000 1.232 104 F CB -0.227 38.796 39.000 0.038 0.000 0.987 104 F HN 0.135 nan 8.300 nan 0.000 0.475 105 Q N -0.448 119.531 119.800 0.298 0.000 2.049 105 Q HA -0.147 4.192 4.340 -0.001 0.000 0.198 105 Q C 1.799 177.850 176.000 0.085 0.000 0.971 105 Q CA 1.765 57.704 55.803 0.226 0.000 0.833 105 Q CB -0.018 28.880 28.738 0.266 0.000 0.896 105 Q HN 0.490 nan 8.270 nan 0.000 0.434 106 M N -0.853 118.750 119.600 0.006 0.000 2.308 106 M HA 0.283 4.762 4.480 -0.001 0.000 0.269 106 M C 0.232 176.513 176.300 -0.031 0.000 1.040 106 M CA 0.395 55.689 55.300 -0.011 0.000 1.024 106 M CB 1.884 34.451 32.600 -0.055 0.000 1.465 106 M HN 0.270 nan 8.290 nan 0.000 0.517 107 G N 1.033 109.800 108.800 -0.056 0.000 2.705 107 G HA2 -0.171 3.788 3.960 -0.001 0.000 0.686 107 G HA3 -0.171 3.788 3.960 -0.001 0.000 0.686 107 G C -0.171 174.697 174.900 -0.053 0.000 1.285 107 G CA -0.619 44.444 45.100 -0.061 0.000 0.800 107 G HN 0.307 nan 8.290 nan 0.000 0.611 108 E N 0.079 120.248 120.200 -0.051 0.000 2.033 108 E HA -0.098 4.252 4.350 -0.001 0.000 0.199 108 E C 2.866 179.453 176.600 -0.023 0.000 1.011 108 E CA 2.553 58.927 56.400 -0.043 0.000 0.815 108 E CB -0.439 29.235 29.700 -0.043 0.000 0.755 108 E HN 0.650 nan 8.360 nan 0.000 0.451 109 T N -0.095 114.450 114.554 -0.014 0.000 2.720 109 T HA -0.170 4.179 4.350 -0.001 0.000 0.268 109 T C 1.861 176.581 174.700 0.033 0.000 1.037 109 T CA 1.390 63.494 62.100 0.006 0.000 1.144 109 T CB -0.823 68.045 68.868 0.001 0.000 0.864 109 T HN 0.416 nan 8.240 nan 0.000 0.444 110 G N 1.119 109.939 108.800 0.034 0.000 2.459 110 G HA2 -0.189 3.770 3.960 -0.001 0.000 0.217 110 G HA3 -0.189 3.770 3.960 -0.001 0.000 0.217 110 G C 1.698 176.685 174.900 0.145 0.000 1.183 110 G CA 1.052 46.205 45.100 0.088 0.000 0.776 110 G HN 0.455 nan 8.290 nan 0.000 0.552 111 V N 1.613 121.522 119.914 -0.008 0.000 2.427 111 V HA -0.070 4.050 4.120 -0.001 0.000 0.248 111 V C 3.289 179.408 176.094 0.042 0.000 1.051 111 V CA 1.758 63.978 62.300 -0.133 0.000 1.048 111 V CB -0.836 30.842 31.823 -0.242 0.000 0.666 111 V HN 0.473 nan 8.190 nan 0.000 0.456 112 A N 0.754 123.602 122.820 0.047 0.000 2.070 112 A HA -0.073 4.246 4.320 -0.001 0.000 0.220 112 A C 2.293 179.937 177.584 0.101 0.000 1.159 112 A CA 1.679 53.750 52.037 0.057 0.000 0.656 112 A CB -0.898 18.119 19.000 0.028 0.000 0.800 112 A HN 0.554 nan 8.150 nan 0.000 0.453 113 G N -1.901 106.991 108.800 0.153 0.000 2.650 113 G HA2 0.070 4.030 3.960 -0.001 0.000 0.214 113 G HA3 0.070 4.030 3.960 -0.001 0.000 0.214 113 G C 0.430 175.405 174.900 0.126 0.000 1.136 113 G CA -0.007 45.165 45.100 0.120 0.000 0.789 113 G HN 0.375 nan 8.290 nan 0.000 0.536 114 F N 2.522 122.455 119.950 -0.028 0.000 2.727 114 F HA 0.192 4.717 4.527 -0.002 0.000 0.349 114 F C 2.062 177.844 175.800 -0.030 0.000 1.172 114 F CA -0.257 57.726 58.000 -0.028 0.000 1.355 114 F CB -0.673 38.296 39.000 -0.052 0.000 1.546 114 F HN -0.059 nan 8.300 nan 0.000 0.596 115 T N -0.655 113.950 114.554 0.085 0.000 2.624 115 T HA -0.274 4.075 4.350 -0.001 0.000 0.268 115 T C 2.050 176.768 174.700 0.030 0.000 1.041 115 T CA 1.872 63.998 62.100 0.044 0.000 1.159 115 T CB -0.092 68.784 68.868 0.014 0.000 0.863 115 T HN 0.364 nan 8.240 nan 0.000 0.434 116 N N 0.853 119.563 118.700 0.016 0.000 2.142 116 N HA -0.015 4.724 4.740 -0.001 0.000 0.186 116 N C 2.258 177.778 175.510 0.016 0.000 1.023 116 N CA 1.027 54.081 53.050 0.005 0.000 0.852 116 N CB -0.547 37.935 38.487 -0.010 0.000 0.998 116 N HN 0.273 nan 8.380 nan 0.000 0.424 117 S N 1.415 117.149 115.700 0.057 0.000 2.368 117 S HA 0.023 4.492 4.470 -0.001 0.000 0.225 117 S C 2.173 176.767 174.600 -0.011 0.000 1.030 117 S CA 0.623 58.854 58.200 0.051 0.000 0.999 117 S CB -0.263 63.032 63.200 0.160 0.000 0.844 117 S HN 0.231 nan 8.310 nan 0.000 0.459 118 L N 0.975 122.206 121.223 0.014 0.000 2.042 118 L HA -0.140 4.199 4.340 -0.001 0.000 0.210 118 L C 2.749 179.607 176.870 -0.020 0.000 1.076 118 L CA 1.394 56.226 54.840 -0.013 0.000 0.749 118 L CB -0.454 41.617 42.059 0.019 0.000 0.893 118 L HN 0.270 nan 8.230 nan 0.000 0.432 119 R N 0.301 120.791 120.500 -0.016 0.000 2.073 119 R HA -0.161 4.179 4.340 -0.001 0.000 0.234 119 R C 2.352 178.616 176.300 -0.061 0.000 1.134 119 R CA 1.497 57.578 56.100 -0.031 0.000 0.952 119 R CB -0.152 30.133 30.300 -0.025 0.000 0.850 119 R HN 0.276 nan 8.270 nan 0.000 0.433 120 M N 0.512 120.075 119.600 -0.062 0.000 2.159 120 M HA -0.183 4.296 4.480 -0.001 0.000 0.263 120 M C 2.248 178.459 176.300 -0.148 0.000 1.063 120 M CA 1.551 56.793 55.300 -0.097 0.000 1.110 120 M CB -0.226 32.337 32.600 -0.062 0.000 1.374 120 M HN 0.196 nan 8.290 nan 0.000 0.411 121 L N -0.370 120.797 121.223 -0.092 0.000 2.017 121 L HA -0.240 4.099 4.340 -0.001 0.000 0.208 121 L C 2.638 179.456 176.870 -0.086 0.000 1.073 121 L CA 1.448 56.269 54.840 -0.032 0.000 0.745 121 L CB -0.636 41.419 42.059 -0.008 0.000 0.894 121 L HN 0.359 nan 8.230 nan 0.000 0.432 122 Q N -0.135 119.627 119.800 -0.064 0.000 2.135 122 Q HA -0.251 4.089 4.340 -0.001 0.000 0.204 122 Q C 2.093 178.017 176.000 -0.126 0.000 0.981 122 Q CA 1.528 57.298 55.803 -0.054 0.000 0.856 122 Q CB 0.089 28.810 28.738 -0.029 0.000 0.902 122 Q HN 0.500 nan 8.270 nan 0.000 0.425 123 Q N -0.231 119.459 119.800 -0.184 0.000 2.451 123 Q HA -0.003 4.337 4.340 -0.001 0.000 0.206 123 Q C -0.384 175.383 176.000 -0.390 0.000 0.947 123 Q CA 0.334 56.005 55.803 -0.222 0.000 0.937 123 Q CB 0.408 29.038 28.738 -0.179 0.000 1.025 123 Q HN 0.205 nan 8.270 nan 0.000 0.511 124 K N 0.425 120.423 120.400 -0.670 0.000 3.117 124 K HA -0.198 4.121 4.320 -0.001 0.000 0.269 124 K C -0.743 175.078 176.600 -1.299 0.000 1.098 124 K CA 0.494 55.914 56.287 -1.445 0.000 0.785 124 K CB -1.273 30.694 32.500 -0.889 0.000 1.242 124 K HN 0.255 nan 8.250 nan 0.000 0.491 125 R N 0.290 120.332 120.500 -0.763 0.000 3.171 125 R HA 0.093 4.432 4.340 -0.001 0.000 0.241 125 R C 0.693 176.857 176.300 -0.226 0.000 1.421 125 R CA -0.314 55.544 56.100 -0.403 0.000 1.444 125 R CB -0.132 30.038 30.300 -0.217 0.000 1.247 125 R HN 0.294 nan 8.270 nan 0.000 0.636 126 W N 0.803 122.108 121.300 0.008 0.000 2.333 126 W HA -0.190 4.471 4.660 0.001 0.000 0.316 126 W C 1.280 177.815 176.519 0.026 0.000 1.215 126 W CA 0.467 57.826 57.345 0.023 0.000 1.278 126 W CB -0.011 29.470 29.460 0.035 0.000 1.154 126 W HN 0.379 nan 8.180 nan 0.000 0.486 127 D N 0.176 120.715 120.400 0.231 0.000 2.117 127 D HA -0.160 4.479 4.640 -0.001 0.000 0.197 127 D C 1.815 178.168 176.300 0.089 0.000 0.987 127 D CA 1.510 55.594 54.000 0.139 0.000 0.829 127 D CB -0.551 40.307 40.800 0.096 0.000 0.961 127 D HN 0.274 nan 8.370 nan 0.000 0.460 128 E N 0.461 120.692 120.200 0.052 0.000 2.051 128 E HA -0.146 4.204 4.350 -0.001 0.000 0.192 128 E C 2.123 178.743 176.600 0.032 0.000 0.991 128 E CA 1.015 57.428 56.400 0.021 0.000 0.799 128 E CB -0.106 29.585 29.700 -0.015 0.000 0.748 128 E HN 0.218 nan 8.360 nan 0.000 0.449 129 A N 1.953 124.801 122.820 0.048 0.000 1.883 129 A HA -0.051 4.269 4.320 -0.001 0.000 0.217 129 A C 1.657 179.291 177.584 0.083 0.000 1.186 129 A CA 1.262 53.329 52.037 0.050 0.000 0.624 129 A CB -0.710 18.329 19.000 0.065 0.000 0.822 129 A HN 0.295 nan 8.150 nan 0.000 0.444 133 L N 1.890 123.218 121.223 0.174 0.000 2.127 133 L HA -0.004 4.335 4.340 -0.001 0.000 0.211 133 L C 2.451 179.540 176.870 0.365 0.000 1.089 133 L CA 1.860 56.924 54.840 0.374 0.000 0.757 133 L CB -0.269 42.044 42.059 0.424 0.000 0.899 133 L HN 0.261 nan 8.230 nan 0.000 0.434 134 A N -0.568 122.289 122.820 0.063 0.000 2.167 134 A HA -0.073 4.246 4.320 -0.001 0.000 0.214 134 A C 1.287 178.750 177.584 -0.202 0.000 1.151 134 A CA 0.569 52.421 52.037 -0.308 0.000 0.735 134 A CB -0.219 18.345 19.000 -0.727 0.000 0.802 134 A HN 0.262 nan 8.150 nan 0.000 0.467 135 K N 1.829 122.209 120.400 -0.033 0.000 2.502 135 K HA 0.237 4.556 4.320 -0.001 0.000 0.244 135 K C -0.591 176.039 176.600 0.050 0.000 1.249 135 K CA 0.217 56.498 56.287 -0.010 0.000 1.193 135 K CB -0.177 32.309 32.500 -0.024 0.000 1.674 135 K HN 0.490 nan 8.250 nan 0.000 0.302 136 S N -1.250 114.534 115.700 0.139 0.000 2.550 136 S HA 0.276 4.745 4.470 -0.001 0.000 0.270 136 S C 0.528 175.277 174.600 0.249 0.000 1.145 136 S CA -1.164 57.154 58.200 0.197 0.000 0.852 136 S CB 2.022 65.477 63.200 0.426 0.000 1.119 136 S HN 0.456 nan 8.310 nan 0.000 0.465 137 R N -0.061 120.566 120.500 0.211 0.000 2.091 137 R HA -0.139 4.201 4.340 -0.001 0.000 0.238 137 R C 1.855 178.332 176.300 0.295 0.000 1.136 137 R CA 2.176 58.398 56.100 0.204 0.000 0.959 137 R CB -0.497 29.901 30.300 0.164 0.000 0.856 137 R HN 0.798 nan 8.270 nan 0.000 0.437 138 W N 0.706 122.135 121.300 0.214 0.000 2.301 138 W HA -0.336 4.324 4.660 0.000 0.000 0.325 138 W C 1.931 178.573 176.519 0.205 0.000 1.250 138 W CA 2.097 59.582 57.345 0.234 0.000 1.261 138 W CB -1.146 28.523 29.460 0.349 0.000 1.157 138 W HN 0.215 nan 8.180 nan 0.000 0.473 139 Y N 1.652 121.913 120.300 -0.065 0.000 2.145 139 Y HA -0.271 4.278 4.550 -0.001 0.000 0.286 139 Y C 2.507 178.310 175.900 -0.161 0.000 1.145 139 Y CA 2.689 60.598 58.100 -0.319 0.000 1.148 139 Y CB -0.980 37.391 38.460 -0.149 0.000 0.981 139 Y HN -0.012 nan 8.280 nan 0.000 0.507 140 N N -0.228 118.539 118.700 0.112 0.000 2.166 140 N HA -0.174 4.565 4.740 -0.001 0.000 0.186 140 N C 1.567 177.040 175.510 -0.062 0.000 1.019 140 N CA 1.449 54.520 53.050 0.035 0.000 0.856 140 N CB -0.133 38.418 38.487 0.107 0.000 0.993 140 N HN 0.531 nan 8.380 nan 0.000 0.426 141 Q N -0.195 119.588 119.800 -0.029 0.000 2.212 141 Q HA 0.008 4.347 4.340 -0.001 0.000 0.199 141 Q C 0.750 176.700 176.000 -0.083 0.000 0.950 141 Q CA 0.912 56.699 55.803 -0.027 0.000 0.863 141 Q CB -0.038 28.725 28.738 0.041 0.000 0.944 141 Q HN 0.408 nan 8.270 nan 0.000 0.465 142 T N -1.783 112.675 114.554 -0.161 0.000 3.504 142 T HA 0.291 4.640 4.350 -0.001 0.000 0.286 142 T C -2.301 172.154 174.700 -0.408 0.000 1.530 142 T CA -1.550 60.431 62.100 -0.199 0.000 1.652 142 T CB 1.332 70.154 68.868 -0.075 0.000 0.895 142 T HN -0.100 nan 8.240 nan 0.000 0.674 143 P HA -0.043 nan 4.420 nan 0.000 0.217 143 P C 1.128 178.116 177.300 -0.520 0.000 1.151 143 P CA 0.928 63.561 63.100 -0.779 0.000 0.828 143 P CB 0.250 31.537 31.700 -0.687 0.000 0.788 144 N N -0.120 118.398 118.700 -0.304 0.000 2.142 144 N HA -0.117 4.622 4.740 -0.001 0.000 0.186 144 N C 2.005 177.408 175.510 -0.179 0.000 1.023 144 N CA 0.874 53.802 53.050 -0.204 0.000 0.852 144 N CB -0.794 37.609 38.487 -0.139 0.000 0.998 144 N HN 0.127 nan 8.380 nan 0.000 0.424 145 R N 0.832 121.239 120.500 -0.155 0.000 2.066 145 R HA 0.027 4.367 4.340 -0.001 0.000 0.232 145 R C 1.892 178.142 176.300 -0.084 0.000 1.131 145 R CA 1.275 57.340 56.100 -0.058 0.000 0.955 145 R CB -0.256 30.065 30.300 0.036 0.000 0.851 145 R HN 0.175 nan 8.270 nan 0.000 0.432 146 A N 1.457 124.060 122.820 -0.361 0.000 1.908 146 A HA -0.189 4.131 4.320 -0.001 0.000 0.218 146 A C 2.053 179.508 177.584 -0.215 0.000 1.181 146 A CA 1.634 53.264 52.037 -0.679 0.000 0.627 146 A CB -0.346 17.817 19.000 -1.394 0.000 0.818 146 A HN 0.340 nan 8.150 nan 0.000 0.445 147 K N -0.657 119.651 120.400 -0.153 0.000 2.063 147 K HA -0.156 4.163 4.320 -0.001 0.000 0.208 147 K C 2.345 178.953 176.600 0.013 0.000 1.048 147 K CA 1.601 57.894 56.287 0.009 0.000 0.928 147 K CB -0.205 32.281 32.500 -0.024 0.000 0.713 147 K HN 0.414 nan 8.250 nan 0.000 0.442 148 R N 0.365 120.834 120.500 -0.051 0.000 2.073 148 R HA -0.108 4.231 4.340 -0.001 0.000 0.234 148 R C 2.333 178.704 176.300 0.118 0.000 1.134 148 R CA 1.391 57.428 56.100 -0.105 0.000 0.952 148 R CB -0.468 29.600 30.300 -0.388 0.000 0.850 148 R HN 0.024 nan 8.270 nan 0.000 0.433 149 V N 1.351 121.409 119.914 0.239 0.000 2.343 149 V HA -0.225 3.894 4.120 -0.001 0.000 0.247 149 V C 2.257 178.534 176.094 0.305 0.000 1.051 149 V CA 1.670 64.160 62.300 0.317 0.000 1.036 149 V CB -0.373 31.770 31.823 0.534 0.000 0.654 149 V HN 0.275 nan 8.190 nan 0.000 0.451 150 I N -0.100 120.699 120.570 0.381 0.000 2.252 150 I HA -0.222 3.948 4.170 -0.001 0.000 0.245 150 I C 2.538 178.808 176.117 0.255 0.000 1.102 150 I CA 1.720 63.268 61.300 0.412 0.000 1.385 150 I CB -0.596 37.596 38.000 0.321 0.000 1.064 150 I HN 0.293 nan 8.210 nan 0.000 0.414 151 T N 0.095 114.736 114.554 0.145 0.000 2.788 151 T HA -0.164 4.185 4.350 -0.001 0.000 0.268 151 T C 1.890 176.601 174.700 0.019 0.000 1.044 151 T CA 2.006 64.150 62.100 0.073 0.000 1.139 151 T CB -0.306 68.582 68.868 0.034 0.000 0.867 151 T HN 0.393 nan 8.240 nan 0.000 0.454 152 T N 1.606 116.157 114.554 -0.004 0.000 2.708 152 T HA -0.031 4.318 4.350 -0.001 0.000 0.266 152 T C 1.571 176.112 174.700 -0.265 0.000 1.037 152 T CA 1.022 63.012 62.100 -0.185 0.000 1.146 152 T CB -0.491 68.243 68.868 -0.223 0.000 0.865 152 T HN 0.277 nan 8.240 nan 0.000 0.435 153 F N 1.282 121.173 119.950 -0.097 0.000 2.171 153 F HA 0.071 4.598 4.527 -0.000 0.000 0.300 153 F C 2.583 178.259 175.800 -0.207 0.000 1.090 153 F CA 0.694 58.609 58.000 -0.141 0.000 1.293 153 F CB -0.400 38.627 39.000 0.045 0.000 1.013 153 F HN -0.013 nan 8.300 nan 0.000 0.486 154 R N 0.034 120.609 120.500 0.125 0.000 2.075 154 R HA -0.139 4.200 4.340 -0.001 0.000 0.232 154 R C 2.129 178.364 176.300 -0.107 0.000 1.126 154 R CA 2.038 58.189 56.100 0.086 0.000 0.963 154 R CB -0.389 29.982 30.300 0.118 0.000 0.858 154 R HN 0.407 nan 8.270 nan 0.000 0.435 155 T N -4.305 110.151 114.554 -0.163 0.000 3.040 155 T HA 0.186 4.535 4.350 -0.001 0.000 0.252 155 T C 1.294 175.802 174.700 -0.320 0.000 1.064 155 T CA 0.541 62.525 62.100 -0.194 0.000 1.110 155 T CB 0.509 69.311 68.868 -0.111 0.000 0.921 155 T HN 0.391 nan 8.240 nan 0.000 0.480 156 G N 1.906 110.448 108.800 -0.429 0.000 2.179 156 G HA2 -0.212 3.747 3.960 -0.001 0.000 0.257 156 G HA3 -0.212 3.747 3.960 -0.001 0.000 0.257 156 G C 0.221 174.870 174.900 -0.418 0.000 1.010 156 G CA 0.820 45.630 45.100 -0.484 0.000 0.736 156 G HN 1.266 nan 8.290 nan 0.000 0.513 157 T N -4.605 109.730 114.554 -0.366 0.000 2.907 157 T HA 0.590 4.939 4.350 -0.001 0.000 0.290 157 T C 0.358 174.870 174.700 -0.313 0.000 1.066 157 T CA -0.599 61.326 62.100 -0.292 0.000 1.012 157 T CB 1.384 70.193 68.868 -0.099 0.000 1.184 157 T HN 0.306 nan 8.240 nan 0.000 0.522 158 W N 0.372 121.673 121.300 0.002 0.000 3.305 158 W HA 0.256 4.916 4.660 -0.000 0.000 0.392 158 W C 0.795 177.371 176.519 0.096 0.000 1.121 158 W CA -0.600 56.783 57.345 0.063 0.000 1.909 158 W CB 0.002 29.482 29.460 0.034 0.000 1.065 158 W HN 0.749 nan 8.180 nan 0.000 0.714 159 D N 0.996 121.518 120.400 0.203 0.000 2.149 159 D HA -0.237 4.403 4.640 -0.001 0.000 0.194 159 D C 2.239 178.600 176.300 0.101 0.000 1.001 159 D CA 1.845 55.920 54.000 0.126 0.000 0.849 159 D CB -0.515 40.318 40.800 0.055 0.000 0.939 159 D HN 0.181 nan 8.370 nan 0.000 0.449 160 A N -0.995 121.877 122.820 0.087 0.000 2.172 160 A HA -0.114 4.206 4.320 -0.001 0.000 0.216 160 A C 1.158 178.589 177.584 -0.254 0.000 1.154 160 A CA 0.841 52.820 52.037 -0.097 0.000 0.701 160 A CB -0.436 18.455 19.000 -0.180 0.000 0.789 160 A HN 0.321 nan 8.150 nan 0.000 0.465 161 Y N -1.688 118.684 120.300 0.121 0.000 2.426 161 Y HA 0.172 4.721 4.550 -0.001 0.000 0.249 161 Y C 1.824 177.748 175.900 0.039 0.000 1.103 161 Y CA -0.131 58.021 58.100 0.087 0.000 1.256 161 Y CB 0.588 39.124 38.460 0.126 0.000 1.208 161 Y HN -0.003 nan 8.280 nan 0.000 0.519 162 K N 0.592 121.097 120.400 0.175 0.000 2.283 162 K HA -0.107 4.212 4.320 -0.001 0.000 0.202 162 K C 0.942 177.572 176.600 0.049 0.000 1.048 162 K CA 0.894 57.239 56.287 0.098 0.000 0.948 162 K CB -0.321 32.237 32.500 0.098 0.000 0.742 162 K HN 0.420 nan 8.250 nan 0.000 0.458 163 N N 0.228 118.949 118.700 0.035 0.000 2.235 163 N HA 0.021 4.760 4.740 -0.001 0.000 0.209 163 N C -0.575 174.939 175.510 0.007 0.000 1.122 163 N CA -0.125 52.933 53.050 0.013 0.000 0.845 163 N CB 0.330 38.819 38.487 0.003 0.000 1.004 163 N HN -0.102 nan 8.380 nan 0.000 0.499 164 L N 0.000 121.236 121.223 0.021 0.000 2.949 164 L HA 0.000 4.340 4.340 -0.001 0.000 0.249 164 L CA 0.000 54.852 54.840 0.020 0.000 0.813 164 L CB 0.000 42.075 42.059 0.026 0.000 0.961 164 L HN 0.000 nan 8.230 nan 0.000 0.502