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 3huk_1_A DATA FIRST_RESID 1 DATA SEQUENCE MNIFEMLRID EGLRLKIYKD TEGYYTIGIG HLLTKSPDLN AAKSELDKAI DATA SEQUENCE GRNCNGVITK DEAEKLFNQD VDAAVRGILR NAKLKPVYDS LDAVRRCAAI DATA SEQUENCE NQVFQMGETG VAGFTNSLRM LQQKRWDEAA VNLAKSRWYN QTPDRAKRVI DATA SEQUENCE TTFRTGTWDA YK VARS RESID RESNAME ATOMNAME SS_SHIFT SHIFT RC_SHIFT HM_SHIFT EF_SHIFT SIGMA FORMAT %4d %4s %4s %9.3f %9.3f %9.3f %9.3f %9.3f %9.3f 1 M HA 0.000 nan 4.480 nan 0.000 0.227 1 M C 0.000 175.837 176.300 -0.771 0.000 1.140 1 M CA 0.000 54.735 55.300 -0.941 0.000 0.988 1 M CB 0.000 31.384 32.600 -2.026 0.000 1.302 2 N N -0.414 117.907 118.700 -0.631 0.000 3.106 2 N HA 0.535 5.274 4.740 -0.001 0.000 0.253 2 N C 0.019 175.409 175.510 -0.201 0.000 1.506 2 N CA -0.844 52.060 53.050 -0.243 0.000 0.876 2 N CB 0.764 39.228 38.487 -0.038 0.000 1.452 2 N HN 0.473 nan 8.380 nan 0.000 0.542 3 I N -0.362 120.176 120.570 -0.053 0.000 2.264 3 I HA 0.032 4.201 4.170 -0.001 0.000 0.248 3 I C 1.050 177.007 176.117 -0.266 0.000 1.111 3 I CA 1.370 62.571 61.300 -0.164 0.000 1.382 3 I CB -0.499 37.356 38.000 -0.242 0.000 1.060 3 I HN 0.598 nan 8.210 nan 0.000 0.418 4 F N 0.901 120.780 119.950 -0.119 0.000 2.113 4 F HA -0.141 4.384 4.527 -0.003 0.000 0.297 4 F C 2.514 178.363 175.800 0.082 0.000 1.103 4 F CA 1.743 59.721 58.000 -0.037 0.000 1.248 4 F CB -0.708 38.240 39.000 -0.086 0.000 0.999 4 F HN 0.084 nan 8.300 nan 0.000 0.475 5 E N -0.114 120.150 120.200 0.105 0.000 2.110 5 E HA -0.260 4.089 4.350 -0.001 0.000 0.193 5 E C 2.214 178.754 176.600 -0.100 0.000 0.988 5 E CA 1.284 57.671 56.400 -0.020 0.000 0.804 5 E CB -0.258 29.356 29.700 -0.143 0.000 0.745 5 E HN 0.415 nan 8.360 nan 0.000 0.458 6 M N 0.611 120.069 119.600 -0.236 0.000 2.067 6 M HA -0.183 4.296 4.480 -0.001 0.000 0.260 6 M C 2.132 178.350 176.300 -0.138 0.000 1.069 6 M CA 1.527 56.611 55.300 -0.359 0.000 1.117 6 M CB -0.010 32.321 32.600 -0.449 0.000 1.334 6 M HN 0.127 nan 8.290 nan 0.000 0.407 7 L N -0.252 120.918 121.223 -0.088 0.000 2.141 7 L HA -0.187 4.153 4.340 -0.001 0.000 0.209 7 L C 2.612 179.427 176.870 -0.092 0.000 1.094 7 L CA 0.859 55.643 54.840 -0.094 0.000 0.763 7 L CB -0.567 41.373 42.059 -0.199 0.000 0.908 7 L HN 0.328 nan 8.230 nan 0.000 0.437 8 R N 0.954 121.438 120.500 -0.026 0.000 2.081 8 R HA -0.153 4.186 4.340 -0.001 0.000 0.235 8 R C 1.996 178.261 176.300 -0.057 0.000 1.131 8 R CA 1.704 57.731 56.100 -0.122 0.000 0.960 8 R CB -0.615 29.675 30.300 -0.017 0.000 0.856 8 R HN 0.263 nan 8.270 nan 0.000 0.436 9 I N 0.531 121.108 120.570 0.011 0.000 2.179 9 I HA -0.266 3.903 4.170 -0.001 0.000 0.242 9 I C 1.476 177.636 176.117 0.071 0.000 1.088 9 I CA 1.735 63.074 61.300 0.065 0.000 1.357 9 I CB -0.316 37.789 38.000 0.176 0.000 1.051 9 I HN 0.197 nan 8.210 nan 0.000 0.409 10 D N 0.202 120.664 120.400 0.102 0.000 2.224 10 D HA -0.115 4.525 4.640 -0.001 0.000 0.205 10 D C 2.045 178.383 176.300 0.063 0.000 0.965 10 D CA 0.983 55.048 54.000 0.109 0.000 0.852 10 D CB -0.039 40.858 40.800 0.162 0.000 0.947 10 D HN 0.348 nan 8.370 nan 0.000 0.494 11 E N -0.055 120.153 120.200 0.013 0.000 2.389 11 E HA 0.228 4.578 4.350 -0.001 0.000 0.199 11 E C 1.331 177.933 176.600 0.004 0.000 0.978 11 E CA 0.414 56.836 56.400 0.037 0.000 0.912 11 E CB 0.838 30.549 29.700 0.018 0.000 0.907 11 E HN 0.175 nan 8.360 nan 0.000 0.494 12 G N 1.630 110.398 108.800 -0.053 0.000 2.741 12 G HA2 -0.217 3.742 3.960 -0.001 0.000 0.222 12 G HA3 -0.217 3.742 3.960 -0.001 0.000 0.222 12 G C -0.955 173.883 174.900 -0.104 0.000 1.364 12 G CA -0.127 44.924 45.100 -0.081 0.000 0.866 12 G HN 0.178 nan 8.290 nan 0.000 0.555 13 L N -0.072 121.089 121.223 -0.105 0.000 2.482 13 L HA 0.861 5.201 4.340 -0.001 0.000 0.269 13 L C -0.165 176.652 176.870 -0.088 0.000 0.967 13 L CA -0.635 54.157 54.840 -0.080 0.000 0.851 13 L CB 1.646 43.664 42.059 -0.069 0.000 1.242 13 L HN 0.820 nan 8.230 nan 0.000 0.404 14 R N 5.301 125.769 120.500 -0.055 0.000 2.575 14 R HA 0.509 4.848 4.340 -0.001 0.000 0.293 14 R C -0.041 176.301 176.300 0.070 0.000 0.983 14 R CA -0.726 55.339 56.100 -0.059 0.000 0.887 14 R CB 1.983 32.112 30.300 -0.285 0.000 1.184 14 R HN 0.701 nan 8.270 nan 0.000 0.445 15 L N 1.389 122.643 121.223 0.052 0.000 2.607 15 L HA 0.222 4.561 4.340 -0.001 0.000 0.228 15 L C 0.152 177.073 176.870 0.085 0.000 1.123 15 L CA 0.686 55.565 54.840 0.066 0.000 0.890 15 L CB -0.026 42.054 42.059 0.035 0.000 1.103 15 L HN 0.341 nan 8.230 nan 0.000 0.468 16 K N 0.536 121.003 120.400 0.112 0.000 2.259 16 K HA 0.487 4.806 4.320 -0.001 0.000 0.249 16 K C -0.340 176.383 176.600 0.206 0.000 0.942 16 K CA -0.928 55.431 56.287 0.120 0.000 0.816 16 K CB 2.665 35.218 32.500 0.089 0.000 1.155 16 K HN -0.112 nan 8.250 nan 0.000 0.428 17 I N 3.354 124.014 120.570 0.149 0.000 2.826 17 I HA -0.131 4.038 4.170 -0.001 0.000 0.295 17 I C -0.161 176.116 176.117 0.266 0.000 1.213 17 I CA 0.562 61.954 61.300 0.154 0.000 1.436 17 I CB -0.352 37.671 38.000 0.039 0.000 1.348 17 I HN 0.565 nan 8.210 nan 0.000 0.570 18 Y N 4.285 124.682 120.300 0.162 0.000 2.644 18 Y HA 0.644 5.194 4.550 0.000 0.000 0.338 18 Y C -1.122 174.883 175.900 0.175 0.000 1.119 18 Y CA -1.587 56.603 58.100 0.151 0.000 1.060 18 Y CB 0.955 39.468 38.460 0.089 0.000 1.294 18 Y HN 0.254 nan 8.280 nan 0.000 0.472 19 K N 2.373 122.876 120.400 0.170 0.000 2.183 19 K HA 0.195 4.515 4.320 -0.001 0.000 0.274 19 K C -0.806 175.833 176.600 0.064 0.000 1.009 19 K CA -0.813 55.459 56.287 -0.026 0.000 0.888 19 K CB 0.953 33.400 32.500 -0.088 0.000 1.078 19 K HN 0.813 nan 8.250 nan 0.000 0.459 20 D N 0.690 121.056 120.400 -0.056 0.000 2.356 20 D HA -0.083 4.557 4.640 -0.001 0.000 0.258 20 D C 0.949 177.265 176.300 0.025 0.000 1.279 20 D CA -0.177 53.861 54.000 0.064 0.000 1.016 20 D CB 0.076 40.901 40.800 0.041 0.000 1.107 20 D HN 0.383 nan 8.370 nan 0.000 0.544 21 T N -1.715 112.865 114.554 0.043 0.000 3.007 21 T HA -0.091 4.258 4.350 -0.001 0.000 0.270 21 T C 0.928 175.577 174.700 -0.085 0.000 1.107 21 T CA 0.847 62.947 62.100 -0.000 0.000 1.118 21 T CB -0.207 68.678 68.868 0.029 0.000 0.889 21 T HN 0.305 nan 8.240 nan 0.000 0.506 22 E N -0.028 120.070 120.200 -0.170 0.000 2.474 22 E HA 0.233 4.582 4.350 -0.001 0.000 0.195 22 E C 1.458 177.661 176.600 -0.661 0.000 1.039 22 E CA 0.509 56.676 56.400 -0.390 0.000 0.881 22 E CB 0.249 29.683 29.700 -0.443 0.000 0.970 22 E HN 0.583 nan 8.360 nan 0.000 0.486 23 G N 1.156 109.698 108.800 -0.431 0.000 2.141 23 G HA2 -0.290 3.669 3.960 -0.001 0.000 0.242 23 G HA3 -0.290 3.669 3.960 -0.001 0.000 0.242 23 G C -0.094 174.560 174.900 -0.410 0.000 0.982 23 G CA -0.008 44.858 45.100 -0.391 0.000 0.662 23 G HN 0.312 nan 8.290 nan 0.000 0.527 24 Y N -0.442 119.738 120.300 -0.200 0.000 2.323 24 Y HA 0.550 5.099 4.550 -0.001 0.000 0.331 24 Y C 0.983 176.730 175.900 -0.256 0.000 1.092 24 Y CA -1.482 56.474 58.100 -0.241 0.000 1.150 24 Y CB 0.837 39.219 38.460 -0.130 0.000 1.200 24 Y HN 0.176 nan 8.280 nan 0.000 0.472 25 Y N 2.067 122.408 120.300 0.068 0.000 2.721 25 Y HA 0.100 4.649 4.550 -0.002 0.000 0.329 25 Y C 0.533 176.351 175.900 -0.137 0.000 1.211 25 Y CA 0.451 58.518 58.100 -0.055 0.000 1.512 25 Y CB 0.369 38.817 38.460 -0.019 0.000 1.249 25 Y HN 0.533 nan 8.280 nan 0.000 0.549 26 T N 4.677 119.144 114.554 -0.144 0.000 2.868 26 T HA 0.649 4.999 4.350 -0.001 0.000 0.306 26 T C -1.275 173.233 174.700 -0.321 0.000 1.224 26 T CA -0.716 61.192 62.100 -0.320 0.000 1.012 26 T CB 2.026 70.529 68.868 -0.608 0.000 1.221 26 T HN 0.547 nan 8.240 nan 0.000 0.499 27 I N -0.285 120.274 120.570 -0.018 0.000 3.181 27 I HA 0.598 4.767 4.170 -0.001 0.000 0.311 27 I C 0.581 176.880 176.117 0.304 0.000 1.287 27 I CA 0.331 61.754 61.300 0.205 0.000 0.958 27 I CB 1.695 39.790 38.000 0.158 0.000 1.294 27 I HN 0.922 nan 8.210 nan 0.000 0.467 28 G N 4.189 113.160 108.800 0.284 0.000 2.531 28 G HA2 -0.268 3.691 3.960 -0.001 0.000 0.274 28 G HA3 -0.268 3.691 3.960 -0.001 0.000 0.274 28 G C -0.156 174.839 174.900 0.159 0.000 1.159 28 G CA 0.270 45.478 45.100 0.180 0.000 0.969 28 G HN 0.720 nan 8.290 nan 0.000 0.554 29 I N 2.713 123.331 120.570 0.079 0.000 2.448 29 I HA 0.471 4.640 4.170 -0.001 0.000 0.284 29 I C 1.396 177.601 176.117 0.147 0.000 1.135 29 I CA 0.671 61.914 61.300 -0.095 0.000 1.207 29 I CB 0.202 37.798 38.000 -0.673 0.000 1.548 29 I HN 1.811 nan 8.210 nan 0.000 0.543 30 G N 2.856 111.829 108.800 0.288 0.000 2.249 30 G HA2 -0.344 3.615 3.960 -0.001 0.000 0.273 30 G HA3 -0.344 3.615 3.960 -0.001 0.000 0.273 30 G C 0.151 175.232 174.900 0.301 0.000 1.036 30 G CA 0.062 45.386 45.100 0.373 0.000 0.824 30 G HN 0.768 nan 8.290 nan 0.000 0.504 31 H N -0.339 118.833 119.070 0.171 0.000 3.004 31 H HA 0.503 5.058 4.556 -0.002 0.000 0.267 31 H C 0.711 176.041 175.328 0.003 0.000 1.165 31 H CA -0.811 55.284 56.048 0.077 0.000 1.450 31 H CB 0.336 30.157 29.762 0.099 0.000 1.488 31 H HN 0.355 nan 8.280 nan 0.000 0.478 32 L N 5.645 126.622 121.223 -0.411 0.000 2.462 32 L HA 0.048 4.388 4.340 -0.001 0.000 0.272 32 L C -0.096 176.563 176.870 -0.352 0.000 1.166 32 L CA 0.515 55.177 54.840 -0.297 0.000 0.880 32 L CB 0.253 42.166 42.059 -0.244 0.000 1.142 32 L HN 0.860 nan 8.230 nan 0.000 0.473 33 L N 3.065 124.220 121.223 -0.115 0.000 2.200 33 L HA 0.252 4.591 4.340 -0.001 0.000 0.200 33 L C 0.813 177.661 176.870 -0.037 0.000 1.072 33 L CA 0.764 55.592 54.840 -0.019 0.000 0.787 33 L CB -0.029 42.071 42.059 0.068 0.000 0.957 33 L HN 0.805 nan 8.230 nan 0.000 0.459 34 T N -1.976 112.558 114.554 -0.033 0.000 2.827 34 T HA 0.188 4.537 4.350 -0.001 0.000 0.328 34 T C -0.525 174.092 174.700 -0.139 0.000 1.598 34 T CA -0.646 61.416 62.100 -0.062 0.000 1.043 34 T CB 1.453 70.328 68.868 0.013 0.000 1.447 34 T HN -0.019 nan 8.240 nan 0.000 0.491 35 K N 1.013 121.247 120.400 -0.277 0.000 2.404 35 K HA 0.216 4.536 4.320 -0.001 0.000 0.194 35 K C 0.841 177.366 176.600 -0.125 0.000 1.023 35 K CA -0.096 55.883 56.287 -0.514 0.000 1.094 35 K CB 0.361 32.396 32.500 -0.775 0.000 0.841 35 K HN 0.442 nan 8.250 nan 0.000 0.523 36 S N 2.308 118.000 115.700 -0.013 0.000 2.549 36 S HA 0.067 4.536 4.470 -0.001 0.000 0.286 36 S C -1.481 173.217 174.600 0.164 0.000 1.314 36 S CA -1.329 56.913 58.200 0.069 0.000 1.062 36 S CB 0.671 63.912 63.200 0.068 0.000 0.865 36 S HN 0.059 nan 8.310 nan 0.000 0.498 37 P HA 0.068 nan 4.420 nan 0.000 0.245 37 P C -0.208 177.272 177.300 0.299 0.000 1.212 37 P CA 0.203 63.404 63.100 0.168 0.000 0.774 37 P CB -0.103 31.653 31.700 0.094 0.000 0.999 38 D N 0.613 121.151 120.400 0.231 0.000 2.339 38 D HA 0.029 4.668 4.640 -0.001 0.000 0.241 38 D C 1.166 177.512 176.300 0.077 0.000 1.183 38 D CA -0.421 53.666 54.000 0.146 0.000 0.859 38 D CB 0.673 41.515 40.800 0.069 0.000 1.067 38 D HN -0.215 nan 8.370 nan 0.000 0.484 39 L N 5.291 126.482 121.223 -0.054 0.000 2.079 39 L HA -0.176 4.163 4.340 -0.001 0.000 0.210 39 L C 1.491 178.201 176.870 -0.266 0.000 1.081 39 L CA 1.665 56.232 54.840 -0.454 0.000 0.752 39 L CB -0.535 41.311 42.059 -0.355 0.000 0.896 39 L HN 0.397 nan 8.230 nan 0.000 0.433 40 N N 0.022 118.651 118.700 -0.118 0.000 2.166 40 N HA -0.124 4.615 4.740 -0.001 0.000 0.186 40 N C 1.832 177.304 175.510 -0.062 0.000 1.019 40 N CA 1.452 54.456 53.050 -0.077 0.000 0.856 40 N CB -0.381 38.083 38.487 -0.039 0.000 0.993 40 N HN 0.540 nan 8.380 nan 0.000 0.426 41 A N 0.956 123.751 122.820 -0.041 0.000 1.902 41 A HA 0.043 4.362 4.320 -0.001 0.000 0.217 41 A C 2.369 179.936 177.584 -0.029 0.000 1.181 41 A CA 1.802 53.829 52.037 -0.018 0.000 0.623 41 A CB -0.722 18.287 19.000 0.014 0.000 0.818 41 A HN 0.307 nan 8.150 nan 0.000 0.443 42 A N -0.121 122.658 122.820 -0.069 0.000 1.902 42 A HA -0.150 4.169 4.320 -0.001 0.000 0.217 42 A C 2.102 179.639 177.584 -0.078 0.000 1.181 42 A CA 1.782 53.773 52.037 -0.077 0.000 0.623 42 A CB -0.417 18.449 19.000 -0.223 0.000 0.818 42 A HN 0.538 nan 8.150 nan 0.000 0.443 43 K N -0.061 120.272 120.400 -0.112 0.000 2.097 43 K HA -0.077 4.243 4.320 -0.001 0.000 0.206 43 K C 2.356 178.935 176.600 -0.036 0.000 1.049 43 K CA 1.459 57.703 56.287 -0.072 0.000 0.933 43 K CB -0.183 32.270 32.500 -0.079 0.000 0.717 43 K HN 0.426 nan 8.250 nan 0.000 0.442 44 S N 1.130 116.812 115.700 -0.031 0.000 2.356 44 S HA -0.124 4.346 4.470 -0.001 0.000 0.223 44 S C 1.712 176.310 174.600 -0.004 0.000 1.032 44 S CA 1.117 59.307 58.200 -0.015 0.000 1.005 44 S CB -0.138 63.054 63.200 -0.014 0.000 0.867 44 S HN 0.262 nan 8.310 nan 0.000 0.449 45 E N 1.043 121.244 120.200 0.002 0.000 2.085 45 E HA -0.124 4.225 4.350 -0.001 0.000 0.194 45 E C 2.105 178.727 176.600 0.037 0.000 0.994 45 E CA 0.648 57.062 56.400 0.023 0.000 0.801 45 E CB -0.558 29.160 29.700 0.030 0.000 0.743 45 E HN 0.345 nan 8.360 nan 0.000 0.453 46 L N 1.874 123.113 121.223 0.027 0.000 2.017 46 L HA -0.171 4.168 4.340 -0.001 0.000 0.208 46 L C 1.531 178.405 176.870 0.006 0.000 1.073 46 L CA 1.959 56.813 54.840 0.025 0.000 0.745 46 L CB -0.567 41.501 42.059 0.015 0.000 0.894 46 L HN -0.092 nan 8.230 nan 0.000 0.432 47 D N -0.342 120.058 120.400 -0.000 0.000 2.117 47 D HA -0.233 4.406 4.640 -0.001 0.000 0.197 47 D C 2.135 178.434 176.300 -0.002 0.000 0.987 47 D CA 1.463 55.461 54.000 -0.004 0.000 0.829 47 D CB -0.103 40.693 40.800 -0.006 0.000 0.961 47 D HN 0.414 nan 8.370 nan 0.000 0.460 48 K N 0.629 121.031 120.400 0.003 0.000 2.057 48 K HA -0.080 4.239 4.320 -0.001 0.000 0.207 48 K C 1.977 178.580 176.600 0.005 0.000 1.049 48 K CA 1.322 57.612 56.287 0.005 0.000 0.931 48 K CB -0.041 32.465 32.500 0.010 0.000 0.714 48 K HN 0.033 nan 8.250 nan 0.000 0.440 49 A N 0.968 123.792 122.820 0.006 0.000 1.930 49 A HA -0.081 4.238 4.320 -0.001 0.000 0.217 49 A C 1.941 179.504 177.584 -0.034 0.000 1.175 49 A CA 1.192 53.221 52.037 -0.013 0.000 0.627 49 A CB -0.298 18.682 19.000 -0.033 0.000 0.815 49 A HN 0.315 nan 8.150 nan 0.000 0.443 50 I N -1.659 118.895 120.570 -0.027 0.000 3.035 50 I HA 0.120 4.289 4.170 -0.001 0.000 0.271 50 I C 1.780 177.889 176.117 -0.013 0.000 1.190 50 I CA 1.344 62.629 61.300 -0.024 0.000 1.472 50 I CB -1.376 36.612 38.000 -0.020 0.000 1.116 50 I HN 0.510 nan 8.210 nan 0.000 0.443 51 G N 2.883 111.678 108.800 -0.009 0.000 2.137 51 G HA2 -0.261 3.699 3.960 -0.001 0.000 0.237 51 G HA3 -0.261 3.699 3.960 -0.001 0.000 0.237 51 G C 0.318 175.215 174.900 -0.004 0.000 1.002 51 G CA 0.470 45.567 45.100 -0.005 0.000 0.702 51 G HN 0.608 nan 8.290 nan 0.000 0.515 52 R N -1.828 118.669 120.500 -0.005 0.000 2.752 52 R HA 0.583 4.922 4.340 -0.001 0.000 0.271 52 R C -0.882 175.415 176.300 -0.004 0.000 1.026 52 R CA -1.098 55.000 56.100 -0.004 0.000 0.901 52 R CB 0.402 30.700 30.300 -0.003 0.000 1.243 52 R HN 0.014 nan 8.270 nan 0.000 0.463 53 N N 0.849 119.546 118.700 -0.004 0.000 2.402 53 N HA 0.081 4.821 4.740 -0.001 0.000 0.259 53 N C -0.160 175.348 175.510 -0.004 0.000 1.167 53 N CA -0.174 52.873 53.050 -0.005 0.000 0.949 53 N CB 0.609 39.092 38.487 -0.005 0.000 1.212 53 N HN 0.597 nan 8.380 nan 0.000 0.493 54 C N 2.180 121.477 119.300 -0.005 0.000 2.634 54 C HA 0.174 4.633 4.460 -0.001 0.000 0.268 54 C C 1.243 176.231 174.990 -0.003 0.000 1.322 54 C CA -0.416 58.601 59.018 -0.002 0.000 1.737 54 C CB -1.458 26.281 27.740 -0.000 0.000 1.976 54 C HN 0.869 nan 8.230 nan 0.000 0.547 55 N N 0.064 118.759 118.700 -0.008 0.000 2.735 55 N HA -0.144 4.595 4.740 -0.001 0.000 0.248 55 N C 0.787 176.291 175.510 -0.010 0.000 1.083 55 N CA 1.383 54.427 53.050 -0.011 0.000 0.703 55 N CB -1.272 37.211 38.487 -0.006 0.000 1.005 55 N HN 0.841 nan 8.380 nan 0.000 0.550 56 G N -2.789 106.003 108.800 -0.012 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 -0.089 174.822 174.900 0.018 0.000 0.983 56 G CA 0.489 45.585 45.100 -0.007 0.000 0.676 56 G HN 0.886 nan 8.290 nan 0.000 0.528 57 V N 1.541 121.465 119.914 0.018 0.000 2.638 57 V HA 0.778 4.897 4.120 -0.001 0.000 0.306 57 V C 0.400 176.508 176.094 0.023 0.000 1.052 57 V CA -0.417 61.899 62.300 0.026 0.000 0.885 57 V CB 1.932 33.767 31.823 0.020 0.000 0.999 57 V HN 0.737 nan 8.190 nan 0.000 0.424 58 I N 0.932 121.520 120.570 0.030 0.000 3.206 58 I HA 0.896 5.066 4.170 -0.001 0.000 0.313 58 I C 0.216 176.346 176.117 0.023 0.000 1.103 58 I CA -0.656 60.658 61.300 0.023 0.000 0.985 58 I CB 2.574 40.589 38.000 0.024 0.000 1.240 58 I HN 0.649 nan 8.210 nan 0.000 0.464 59 T N -1.165 113.399 114.554 0.018 0.000 2.881 59 T HA 0.301 4.650 4.350 -0.001 0.000 0.278 59 T C 0.758 175.471 174.700 0.021 0.000 0.982 59 T CA -0.510 61.599 62.100 0.016 0.000 0.989 59 T CB 1.828 70.703 68.868 0.011 0.000 1.058 59 T HN 0.899 nan 8.240 nan 0.000 0.529 60 K N 0.160 120.570 120.400 0.018 0.000 2.063 60 K HA -0.178 4.142 4.320 -0.001 0.000 0.208 60 K C 1.444 178.061 176.600 0.029 0.000 1.048 60 K CA 1.852 58.152 56.287 0.021 0.000 0.928 60 K CB -0.345 32.163 32.500 0.013 0.000 0.713 60 K HN 0.607 nan 8.250 nan 0.000 0.442 61 D N 0.752 121.165 120.400 0.021 0.000 2.123 61 D HA -0.155 4.484 4.640 -0.001 0.000 0.196 61 D C 1.706 178.024 176.300 0.030 0.000 0.992 61 D CA 1.305 55.318 54.000 0.022 0.000 0.833 61 D CB -0.072 40.735 40.800 0.011 0.000 0.954 61 D HN 0.379 nan 8.370 nan 0.000 0.455 62 E N 0.397 120.611 120.200 0.023 0.000 2.077 62 E HA -0.114 4.235 4.350 -0.001 0.000 0.193 62 E C 2.112 178.731 176.600 0.033 0.000 0.989 62 E CA 0.982 57.394 56.400 0.019 0.000 0.800 62 E CB -0.072 29.633 29.700 0.009 0.000 0.746 62 E HN 0.205 nan 8.360 nan 0.000 0.452 63 A N 1.458 124.306 122.820 0.047 0.000 1.908 63 A HA -0.267 4.052 4.320 -0.001 0.000 0.218 63 A C 1.924 179.590 177.584 0.136 0.000 1.181 63 A CA 1.666 53.748 52.037 0.074 0.000 0.627 63 A CB -0.448 18.589 19.000 0.062 0.000 0.818 63 A HN 0.176 nan 8.150 nan 0.000 0.445 64 E N -0.709 119.570 120.200 0.132 0.000 2.150 64 E HA -0.167 4.182 4.350 -0.001 0.000 0.193 64 E C 2.060 178.778 176.600 0.197 0.000 0.985 64 E CA 1.186 57.711 56.400 0.208 0.000 0.814 64 E CB -0.082 29.697 29.700 0.131 0.000 0.752 64 E HN 0.678 nan 8.360 nan 0.000 0.466 65 K N 1.082 121.549 120.400 0.112 0.000 2.025 65 K HA -0.123 4.196 4.320 -0.001 0.000 0.207 65 K C 2.090 178.753 176.600 0.104 0.000 1.049 65 K CA 0.864 57.199 56.287 0.081 0.000 0.933 65 K CB -0.017 32.505 32.500 0.036 0.000 0.714 65 K HN 0.063 nan 8.250 nan 0.000 0.438 66 L N 0.277 121.551 121.223 0.085 0.000 2.079 66 L HA -0.189 4.150 4.340 -0.001 0.000 0.210 66 L C 2.471 179.507 176.870 0.277 0.000 1.081 66 L CA 0.996 55.873 54.840 0.061 0.000 0.752 66 L CB -0.535 41.439 42.059 -0.142 0.000 0.896 66 L HN 0.226 nan 8.230 nan 0.000 0.433 67 F N 1.490 121.546 119.950 0.177 0.000 2.134 67 F HA -0.186 4.340 4.527 -0.002 0.000 0.299 67 F C 2.436 178.440 175.800 0.340 0.000 1.097 67 F CA 1.359 59.534 58.000 0.292 0.000 1.264 67 F CB -0.539 38.620 39.000 0.265 0.000 1.001 67 F HN 0.108 nan 8.300 nan 0.000 0.479 68 N N 0.560 119.410 118.700 0.251 0.000 2.069 68 N HA -0.207 4.533 4.740 -0.001 0.000 0.191 68 N C 1.869 177.465 175.510 0.144 0.000 1.031 68 N CA 1.699 54.860 53.050 0.185 0.000 0.852 68 N CB -0.621 37.918 38.487 0.087 0.000 1.018 68 N HN 0.510 nan 8.380 nan 0.000 0.423 69 Q N 0.274 120.155 119.800 0.134 0.000 2.084 69 Q HA -0.114 4.226 4.340 -0.001 0.000 0.202 69 Q C 1.090 177.159 176.000 0.116 0.000 0.978 69 Q CA 1.124 56.989 55.803 0.103 0.000 0.844 69 Q CB -0.023 28.765 28.738 0.084 0.000 0.898 69 Q HN 0.351 nan 8.270 nan 0.000 0.426 70 D N -0.121 120.393 120.400 0.191 0.000 2.144 70 D HA -0.098 4.541 4.640 -0.001 0.000 0.200 70 D C 1.996 178.409 176.300 0.189 0.000 0.978 70 D CA 0.776 54.886 54.000 0.184 0.000 0.833 70 D CB -0.080 40.896 40.800 0.293 0.000 0.961 70 D HN 0.032 nan 8.370 nan 0.000 0.470 71 V N 1.363 121.375 119.914 0.163 0.000 2.307 71 V HA -0.201 3.919 4.120 -0.001 0.000 0.245 71 V C 2.234 178.312 176.094 -0.028 0.000 1.045 71 V CA 1.685 63.969 62.300 -0.026 0.000 1.024 71 V CB -0.373 31.116 31.823 -0.557 0.000 0.651 71 V HN 0.174 nan 8.190 nan 0.000 0.449 72 D N 0.411 120.817 120.400 0.009 0.000 2.104 72 D HA -0.193 4.447 4.640 -0.001 0.000 0.194 72 D C 2.170 178.468 176.300 -0.003 0.000 0.994 72 D CA 1.875 55.883 54.000 0.014 0.000 0.830 72 D CB 0.076 40.900 40.800 0.041 0.000 0.959 72 D HN 0.390 nan 8.370 nan 0.000 0.452 73 A N 0.858 123.682 122.820 0.007 0.000 1.933 73 A HA -0.006 4.313 4.320 -0.001 0.000 0.218 73 A C 2.411 179.974 177.584 -0.036 0.000 1.175 73 A CA 2.285 54.314 52.037 -0.014 0.000 0.628 73 A CB -0.730 18.265 19.000 -0.009 0.000 0.814 73 A HN 0.339 nan 8.150 nan 0.000 0.444 74 A N -0.764 122.044 122.820 -0.021 0.000 1.877 74 A HA -0.041 4.279 4.320 -0.001 0.000 0.216 74 A C 2.345 179.882 177.584 -0.079 0.000 1.186 74 A CA 1.845 53.865 52.037 -0.028 0.000 0.620 74 A CB -1.111 17.930 19.000 0.069 0.000 0.822 74 A HN 0.773 nan 8.150 nan 0.000 0.443 75 V N -0.407 119.452 119.914 -0.091 0.000 2.453 75 V HA -0.158 3.961 4.120 -0.001 0.000 0.247 75 V C 2.577 178.556 176.094 -0.192 0.000 1.048 75 V CA 2.594 64.784 62.300 -0.183 0.000 1.049 75 V CB -0.602 31.137 31.823 -0.140 0.000 0.672 75 V HN 0.597 nan 8.190 nan 0.000 0.457 76 R N 0.847 121.282 120.500 -0.109 0.000 2.096 76 R HA -0.015 4.324 4.340 -0.001 0.000 0.235 76 R C 2.180 178.424 176.300 -0.094 0.000 1.127 76 R CA 1.832 57.879 56.100 -0.088 0.000 0.968 76 R CB -1.353 28.919 30.300 -0.048 0.000 0.861 76 R HN 0.536 nan 8.270 nan 0.000 0.440 77 G N 0.390 109.135 108.800 -0.091 0.000 2.440 77 G HA2 -0.241 3.718 3.960 -0.001 0.000 0.218 77 G HA3 -0.241 3.718 3.960 -0.001 0.000 0.218 77 G C 1.527 176.363 174.900 -0.106 0.000 1.154 77 G CA 1.043 46.092 45.100 -0.085 0.000 0.767 77 G HN 0.347 nan 8.290 nan 0.000 0.552 78 I N 0.456 120.928 120.570 -0.162 0.000 2.163 78 I HA -0.176 3.993 4.170 -0.001 0.000 0.243 78 I C 2.673 178.684 176.117 -0.176 0.000 1.085 78 I CA 0.889 62.067 61.300 -0.204 0.000 1.347 78 I CB -0.186 37.575 38.000 -0.398 0.000 1.044 78 I HN 0.134 nan 8.210 nan 0.000 0.408 79 L N -0.071 121.037 121.223 -0.192 0.000 2.201 79 L HA -0.148 4.192 4.340 -0.001 0.000 0.212 79 L C 2.348 179.185 176.870 -0.056 0.000 1.105 79 L CA 1.142 55.916 54.840 -0.109 0.000 0.775 79 L CB -0.504 41.500 42.059 -0.091 0.000 0.913 79 L HN 0.195 nan 8.230 nan 0.000 0.440 80 R N -0.466 119.999 120.500 -0.059 0.000 2.297 80 R HA 0.040 4.379 4.340 -0.001 0.000 0.197 80 R C 0.644 176.926 176.300 -0.030 0.000 0.943 80 R CA -0.117 55.961 56.100 -0.037 0.000 1.038 80 R CB -0.050 30.228 30.300 -0.036 0.000 0.957 80 R HN 0.194 nan 8.270 nan 0.000 0.484 81 N N 0.645 119.324 118.700 -0.036 0.000 2.426 81 N HA 0.102 4.841 4.740 -0.001 0.000 0.257 81 N C 0.394 175.897 175.510 -0.011 0.000 1.002 81 N CA 0.015 53.050 53.050 -0.025 0.000 0.942 81 N CB 1.670 40.137 38.487 -0.033 0.000 1.112 81 N HN 0.037 nan 8.380 nan 0.000 0.499 82 A N 4.711 127.529 122.820 -0.004 0.000 2.019 82 A HA -0.117 4.203 4.320 -0.001 0.000 0.219 82 A C 1.901 179.491 177.584 0.010 0.000 1.164 82 A CA 1.185 53.224 52.037 0.004 0.000 0.644 82 A CB -0.028 18.974 19.000 0.003 0.000 0.805 82 A HN 0.628 nan 8.150 nan 0.000 0.449 83 K N -0.395 120.010 120.400 0.009 0.000 2.137 83 K HA 0.163 4.483 4.320 -0.001 0.000 0.202 83 K C 1.804 178.418 176.600 0.025 0.000 1.052 83 K CA 0.783 57.080 56.287 0.016 0.000 0.961 83 K CB -0.447 32.062 32.500 0.015 0.000 0.741 83 K HN 0.537 nan 8.250 nan 0.000 0.452 84 L N 0.833 122.067 121.223 0.019 0.000 2.162 84 L HA 0.005 4.344 4.340 -0.001 0.000 0.205 84 L C 2.638 179.550 176.870 0.071 0.000 1.086 84 L CA 0.714 55.575 54.840 0.034 0.000 0.778 84 L CB -0.342 41.718 42.059 0.000 0.000 0.928 84 L HN 0.131 nan 8.230 nan 0.000 0.446 85 K N 0.796 121.225 120.400 0.047 0.000 2.020 85 K HA -0.178 4.141 4.320 -0.001 0.000 0.212 85 K C -0.493 176.180 176.600 0.121 0.000 1.050 85 K CA 1.810 58.143 56.287 0.077 0.000 0.929 85 K CB -0.842 31.681 32.500 0.038 0.000 0.714 85 K HN 0.175 nan 8.250 nan 0.000 0.443 86 P HA -0.116 nan 4.420 nan 0.000 0.218 86 P C 1.540 178.890 177.300 0.085 0.000 1.149 86 P CA 1.102 64.245 63.100 0.072 0.000 0.817 86 P CB -0.028 31.698 31.700 0.044 0.000 0.785 87 V N -0.796 119.175 119.914 0.095 0.000 2.307 87 V HA -0.245 3.874 4.120 -0.001 0.000 0.245 87 V C 2.632 178.814 176.094 0.147 0.000 1.045 87 V CA 1.678 64.038 62.300 0.101 0.000 1.024 87 V CB -1.654 30.221 31.823 0.086 0.000 0.651 87 V HN -0.038 nan 8.190 nan 0.000 0.449 88 Y N 1.595 121.929 120.300 0.056 0.000 2.128 88 Y HA -0.282 4.267 4.550 -0.001 0.000 0.284 88 Y C 2.356 178.291 175.900 0.059 0.000 1.154 88 Y CA 2.184 60.322 58.100 0.064 0.000 1.149 88 Y CB -0.330 38.156 38.460 0.043 0.000 0.976 88 Y HN 0.293 nan 8.280 nan 0.000 0.505 89 D N -0.894 119.598 120.400 0.154 0.000 2.264 89 D HA -0.140 4.499 4.640 -0.001 0.000 0.208 89 D C 2.351 178.654 176.300 0.006 0.000 0.966 89 D CA 1.394 55.431 54.000 0.062 0.000 0.864 89 D CB -0.361 40.503 40.800 0.107 0.000 0.933 89 D HN 0.497 nan 8.370 nan 0.000 0.499 90 S N -0.589 115.128 115.700 0.027 0.000 2.489 90 S HA -0.001 4.468 4.470 -0.001 0.000 0.228 90 S C 1.015 175.644 174.600 0.049 0.000 0.995 90 S CA -0.066 58.156 58.200 0.037 0.000 0.934 90 S CB -0.152 63.077 63.200 0.048 0.000 0.771 90 S HN 0.096 nan 8.310 nan 0.000 0.522 91 L N 3.117 124.340 121.223 0.000 0.000 2.399 91 L HA 0.351 4.690 4.340 -0.001 0.000 0.266 91 L C 0.621 177.446 176.870 -0.075 0.000 1.114 91 L CA -0.899 53.946 54.840 0.007 0.000 0.804 91 L CB 0.492 42.526 42.059 -0.041 0.000 1.146 91 L HN 0.392 nan 8.230 nan 0.000 0.451 92 D N 1.370 121.734 120.400 -0.060 0.000 2.384 92 D HA 0.051 4.691 4.640 -0.001 0.000 0.244 92 D C 0.781 176.986 176.300 -0.158 0.000 1.251 92 D CA -0.112 53.828 54.000 -0.099 0.000 0.961 92 D CB 1.339 42.077 40.800 -0.103 0.000 1.116 92 D HN 0.577 nan 8.370 nan 0.000 0.484 93 A N 0.687 123.431 122.820 -0.127 0.000 1.933 93 A HA -0.094 4.225 4.320 -0.001 0.000 0.218 93 A C 2.345 179.839 177.584 -0.150 0.000 1.175 93 A CA 1.357 53.328 52.037 -0.109 0.000 0.628 93 A CB -0.769 18.211 19.000 -0.033 0.000 0.814 93 A HN 0.439 nan 8.150 nan 0.000 0.444 94 V N -0.145 119.620 119.914 -0.249 0.000 2.323 94 V HA -0.211 3.908 4.120 -0.001 0.000 0.244 94 V C 2.557 178.342 176.094 -0.516 0.000 1.041 94 V CA 2.032 64.034 62.300 -0.497 0.000 1.025 94 V CB -0.790 30.602 31.823 -0.718 0.000 0.656 94 V HN 0.514 nan 8.190 nan 0.000 0.451 95 R N -0.177 120.081 120.500 -0.403 0.000 2.120 95 R HA -0.090 4.250 4.340 -0.001 0.000 0.234 95 R C 2.498 178.653 176.300 -0.240 0.000 1.123 95 R CA 1.078 56.974 56.100 -0.341 0.000 0.975 95 R CB -0.331 29.845 30.300 -0.207 0.000 0.866 95 R HN 0.476 nan 8.270 nan 0.000 0.446 96 R N -0.028 120.338 120.500 -0.223 0.000 2.105 96 R HA -0.144 4.196 4.340 -0.001 0.000 0.239 96 R C 2.356 178.640 176.300 -0.026 0.000 1.135 96 R CA 1.570 57.554 56.100 -0.193 0.000 0.967 96 R CB -0.436 29.626 30.300 -0.398 0.000 0.861 96 R HN 0.271 nan 8.270 nan 0.000 0.442 97 C N -0.116 119.117 119.300 -0.112 0.000 2.425 97 C HA -0.060 4.400 4.460 -0.001 0.000 0.277 97 C C 2.916 177.808 174.990 -0.164 0.000 1.280 97 C CA 0.676 59.653 59.018 -0.069 0.000 1.744 97 C CB -0.957 26.809 27.740 0.044 0.000 1.989 97 C HN 0.593 nan 8.230 nan 0.000 0.491 98 A N 0.664 123.247 122.820 -0.396 0.000 1.902 98 A HA 0.027 4.347 4.320 -0.001 0.000 0.217 98 A C 2.374 179.708 177.584 -0.416 0.000 1.181 98 A CA 2.143 53.792 52.037 -0.647 0.000 0.623 98 A CB -0.900 17.188 19.000 -1.519 0.000 0.818 98 A HN 0.573 nan 8.150 nan 0.000 0.443 99 A N 0.018 122.751 122.820 -0.145 0.000 1.877 99 A HA -0.101 4.218 4.320 -0.001 0.000 0.216 99 A C 2.119 179.771 177.584 0.112 0.000 1.186 99 A CA 1.582 53.754 52.037 0.225 0.000 0.620 99 A CB -0.651 18.587 19.000 0.398 0.000 0.822 99 A HN 0.505 nan 8.150 nan 0.000 0.443 100 I N 0.014 120.641 120.570 0.095 0.000 2.226 100 I HA -0.274 3.896 4.170 -0.001 0.000 0.245 100 I C 2.524 178.673 176.117 0.054 0.000 1.100 100 I CA 1.421 62.752 61.300 0.052 0.000 1.374 100 I CB -0.499 37.516 38.000 0.025 0.000 1.057 100 I HN 0.424 nan 8.210 nan 0.000 0.413 101 N N 0.994 119.701 118.700 0.012 0.000 2.069 101 N HA -0.239 4.500 4.740 -0.001 0.000 0.191 101 N C 1.884 177.460 175.510 0.110 0.000 1.031 101 N CA 1.777 54.852 53.050 0.041 0.000 0.852 101 N CB -0.118 38.383 38.487 0.023 0.000 1.018 101 N HN 0.440 nan 8.380 nan 0.000 0.423 102 Q N 0.058 119.878 119.800 0.034 0.000 2.061 102 Q HA -0.138 4.201 4.340 -0.001 0.000 0.204 102 Q C 2.186 178.116 176.000 -0.115 0.000 0.984 102 Q CA 2.220 57.949 55.803 -0.122 0.000 0.846 102 Q CB -0.166 28.421 28.738 -0.253 0.000 0.902 102 Q HN 0.490 nan 8.270 nan 0.000 0.421 103 V N -2.079 117.806 119.914 -0.049 0.000 2.427 103 V HA -0.196 3.923 4.120 -0.001 0.000 0.248 103 V C 1.963 178.076 176.094 0.031 0.000 1.051 103 V CA 1.529 63.801 62.300 -0.047 0.000 1.048 103 V CB -1.000 30.793 31.823 -0.050 0.000 0.666 103 V HN 0.256 nan 8.190 nan 0.000 0.456 104 F N 1.238 121.165 119.950 -0.039 0.000 2.095 104 F HA -0.193 4.335 4.527 0.001 0.000 0.298 104 F C 2.725 178.540 175.800 0.024 0.000 1.104 104 F CA 2.614 60.617 58.000 0.005 0.000 1.232 104 F CB -0.124 38.900 39.000 0.039 0.000 0.987 104 F HN 0.220 nan 8.300 nan 0.000 0.475 105 Q N -0.376 119.615 119.800 0.318 0.000 2.083 105 Q HA -0.160 4.179 4.340 -0.001 0.000 0.198 105 Q C 1.944 178.004 176.000 0.101 0.000 0.969 105 Q CA 1.693 57.644 55.803 0.247 0.000 0.838 105 Q CB 0.019 28.932 28.738 0.292 0.000 0.900 105 Q HN 0.485 nan 8.270 nan 0.000 0.436 106 M N -1.114 118.490 119.600 0.005 0.000 2.491 106 M HA 0.221 4.700 4.480 -0.001 0.000 0.259 106 M C 0.939 177.210 176.300 -0.048 0.000 1.163 106 M CA 0.556 55.836 55.300 -0.034 0.000 1.109 106 M CB 1.150 33.652 32.600 -0.163 0.000 1.353 106 M HN 0.328 nan 8.290 nan 0.000 0.500 107 G N 1.636 110.393 108.800 -0.072 0.000 2.645 107 G HA2 -0.255 3.704 3.960 -0.001 0.000 0.239 107 G HA3 -0.255 3.704 3.960 -0.001 0.000 0.239 107 G C -0.084 174.770 174.900 -0.076 0.000 1.331 107 G CA 0.010 45.063 45.100 -0.079 0.000 0.890 107 G HN 0.519 nan 8.290 nan 0.000 0.572 108 E N -0.245 119.920 120.200 -0.059 0.000 2.526 108 E HA 0.119 4.468 4.350 -0.001 0.000 0.208 108 E C 2.406 178.994 176.600 -0.021 0.000 0.997 108 E CA 0.721 57.092 56.400 -0.048 0.000 0.961 108 E CB 0.286 29.958 29.700 -0.047 0.000 1.030 108 E HN 0.692 nan 8.360 nan 0.000 0.483 109 T N -1.934 112.613 114.554 -0.012 0.000 2.915 109 T HA -0.081 4.268 4.350 -0.001 0.000 0.269 109 T C 1.781 176.503 174.700 0.036 0.000 1.071 109 T CA 1.072 63.176 62.100 0.008 0.000 1.132 109 T CB -0.094 68.778 68.868 0.007 0.000 0.878 109 T HN 0.144 nan 8.240 nan 0.000 0.479 110 G N 0.332 109.168 108.800 0.059 0.000 3.284 110 G HA2 0.332 4.292 3.960 -0.001 0.000 0.236 110 G HA3 0.332 4.292 3.960 -0.001 0.000 0.236 110 G C 1.243 176.255 174.900 0.188 0.000 1.158 110 G CA -0.000 45.178 45.100 0.130 0.000 0.774 110 G HN 0.407 nan 8.290 nan 0.000 0.545 111 V N 1.568 121.541 119.914 0.099 0.000 2.282 111 V HA -0.286 3.833 4.120 -0.001 0.000 0.249 111 V C 3.255 179.430 176.094 0.136 0.000 1.057 111 V CA 2.345 64.703 62.300 0.097 0.000 1.032 111 V CB -0.701 31.140 31.823 0.029 0.000 0.645 111 V HN 0.460 nan 8.190 nan 0.000 0.447 112 A N 0.357 123.229 122.820 0.088 0.000 1.978 112 A HA -0.114 4.206 4.320 -0.001 0.000 0.220 112 A C 2.407 180.024 177.584 0.055 0.000 1.170 112 A CA 1.882 53.954 52.037 0.060 0.000 0.636 112 A CB -1.164 17.856 19.000 0.034 0.000 0.810 112 A HN 0.567 nan 8.150 nan 0.000 0.448 113 G N -1.597 107.243 108.800 0.068 0.000 2.432 113 G HA2 -0.132 3.827 3.960 -0.001 0.000 0.219 113 G HA3 -0.132 3.827 3.960 -0.001 0.000 0.219 113 G C 0.955 175.764 174.900 -0.153 0.000 1.135 113 G CA 0.859 45.933 45.100 -0.043 0.000 0.767 113 G HN 0.469 nan 8.290 nan 0.000 0.550 114 F N 1.224 121.165 119.950 -0.015 0.000 2.645 114 F HA 0.220 4.746 4.527 -0.001 0.000 0.300 114 F C 2.366 178.146 175.800 -0.033 0.000 1.115 114 F CA 0.071 58.055 58.000 -0.027 0.000 1.355 114 F CB 0.016 38.983 39.000 -0.055 0.000 1.026 114 F HN -0.049 nan 8.300 nan 0.000 0.536 115 T N -0.073 114.529 114.554 0.081 0.000 2.665 115 T HA -0.230 4.119 4.350 -0.001 0.000 0.268 115 T C 1.958 176.671 174.700 0.021 0.000 1.035 115 T CA 1.814 63.939 62.100 0.042 0.000 1.151 115 T CB -0.152 68.726 68.868 0.016 0.000 0.862 115 T HN 0.283 nan 8.240 nan 0.000 0.438 116 N N 0.887 119.586 118.700 -0.001 0.000 2.142 116 N HA -0.005 4.734 4.740 -0.001 0.000 0.186 116 N C 2.225 177.733 175.510 -0.003 0.000 1.023 116 N CA 0.931 53.973 53.050 -0.014 0.000 0.852 116 N CB -0.499 37.969 38.487 -0.032 0.000 0.998 116 N HN 0.278 nan 8.380 nan 0.000 0.424 117 S N 1.585 117.301 115.700 0.027 0.000 2.359 117 S HA -0.009 4.460 4.470 -0.001 0.000 0.224 117 S C 2.191 176.789 174.600 -0.004 0.000 1.035 117 S CA 0.715 58.940 58.200 0.042 0.000 1.018 117 S CB -0.329 62.973 63.200 0.170 0.000 0.876 117 S HN 0.228 nan 8.310 nan 0.000 0.448 118 L N 1.005 122.240 121.223 0.020 0.000 2.046 118 L HA -0.127 4.213 4.340 -0.001 0.000 0.208 118 L C 2.761 179.620 176.870 -0.017 0.000 1.077 118 L CA 1.364 56.201 54.840 -0.005 0.000 0.747 118 L CB -0.438 41.636 42.059 0.025 0.000 0.896 118 L HN 0.262 nan 8.230 nan 0.000 0.432 119 R N 0.225 120.715 120.500 -0.017 0.000 2.073 119 R HA -0.183 4.157 4.340 -0.001 0.000 0.234 119 R C 2.335 178.597 176.300 -0.063 0.000 1.134 119 R CA 1.647 57.727 56.100 -0.033 0.000 0.952 119 R CB -0.171 30.111 30.300 -0.029 0.000 0.850 119 R HN 0.283 nan 8.270 nan 0.000 0.433 120 M N 0.440 120.001 119.600 -0.065 0.000 2.159 120 M HA -0.169 4.311 4.480 -0.001 0.000 0.263 120 M C 2.242 178.451 176.300 -0.151 0.000 1.063 120 M CA 1.497 56.737 55.300 -0.100 0.000 1.110 120 M CB -0.177 32.384 32.600 -0.064 0.000 1.374 120 M HN 0.198 nan 8.290 nan 0.000 0.411 121 L N -0.380 120.789 121.223 -0.090 0.000 2.017 121 L HA -0.239 4.100 4.340 -0.001 0.000 0.208 121 L C 2.647 179.458 176.870 -0.099 0.000 1.073 121 L CA 1.464 56.283 54.840 -0.035 0.000 0.745 121 L CB -0.689 41.377 42.059 0.012 0.000 0.894 121 L HN 0.395 nan 8.230 nan 0.000 0.432 122 Q N -0.118 119.641 119.800 -0.068 0.000 2.170 122 Q HA -0.242 4.097 4.340 -0.001 0.000 0.203 122 Q C 2.106 178.022 176.000 -0.140 0.000 0.976 122 Q CA 1.376 57.142 55.803 -0.061 0.000 0.858 122 Q CB 0.092 28.814 28.738 -0.027 0.000 0.907 122 Q HN 0.540 nan 8.270 nan 0.000 0.433 123 Q N -0.037 119.648 119.800 -0.192 0.000 2.436 123 Q HA -0.042 4.297 4.340 -0.001 0.000 0.209 123 Q C -0.289 175.472 176.000 -0.399 0.000 0.965 123 Q CA 0.465 56.132 55.803 -0.228 0.000 0.910 123 Q CB 0.308 28.935 28.738 -0.186 0.000 0.980 123 Q HN 0.207 nan 8.270 nan 0.000 0.491 124 K N 0.251 120.237 120.400 -0.690 0.000 3.117 124 K HA -0.200 4.120 4.320 -0.001 0.000 0.269 124 K C -0.753 175.068 176.600 -1.299 0.000 1.098 124 K CA 0.482 55.882 56.287 -1.479 0.000 0.785 124 K CB -1.287 30.673 32.500 -0.901 0.000 1.242 124 K HN 0.254 nan 8.250 nan 0.000 0.491 125 R N 0.280 120.323 120.500 -0.761 0.000 3.171 125 R HA 0.090 4.430 4.340 -0.001 0.000 0.241 125 R C 0.641 176.807 176.300 -0.223 0.000 1.421 125 R CA -0.265 55.593 56.100 -0.403 0.000 1.444 125 R CB -0.145 30.023 30.300 -0.220 0.000 1.247 125 R HN 0.298 nan 8.270 nan 0.000 0.636 126 W N 0.565 121.870 121.300 0.007 0.000 2.381 126 W HA -0.126 4.536 4.660 0.002 0.000 0.301 126 W C 1.254 177.788 176.519 0.025 0.000 1.205 126 W CA 0.284 57.642 57.345 0.021 0.000 1.285 126 W CB 0.090 29.570 29.460 0.033 0.000 1.133 126 W HN 0.381 nan 8.180 nan 0.000 0.521 127 D N 0.295 120.832 120.400 0.229 0.000 2.117 127 D HA -0.148 4.491 4.640 -0.001 0.000 0.198 127 D C 1.787 178.139 176.300 0.088 0.000 0.982 127 D CA 1.408 55.491 54.000 0.139 0.000 0.828 127 D CB -0.442 40.416 40.800 0.095 0.000 0.967 127 D HN 0.241 nan 8.370 nan 0.000 0.464 128 E N 0.480 120.711 120.200 0.051 0.000 2.051 128 E HA -0.142 4.208 4.350 -0.001 0.000 0.192 128 E C 2.105 178.724 176.600 0.031 0.000 0.991 128 E CA 1.042 57.454 56.400 0.020 0.000 0.799 128 E CB -0.095 29.596 29.700 -0.016 0.000 0.748 128 E HN 0.209 nan 8.360 nan 0.000 0.449 129 A N 1.550 124.399 122.820 0.049 0.000 1.908 129 A HA -0.175 4.144 4.320 -0.001 0.000 0.218 129 A C 2.411 180.049 177.584 0.091 0.000 1.181 129 A CA 1.852 53.923 52.037 0.056 0.000 0.627 129 A CB -0.753 18.293 19.000 0.076 0.000 0.818 129 A HN 0.305 nan 8.150 nan 0.000 0.445 130 A N -0.671 122.229 122.820 0.133 0.000 1.902 130 A HA -0.010 4.309 4.320 -0.001 0.000 0.217 130 A C 2.243 179.874 177.584 0.079 0.000 1.181 130 A CA 1.806 53.929 52.037 0.144 0.000 0.623 130 A CB -0.965 18.126 19.000 0.152 0.000 0.818 130 A HN 0.402 nan 8.150 nan 0.000 0.443 131 V N 1.143 121.082 119.914 0.043 0.000 2.295 131 V HA -0.278 3.841 4.120 -0.001 0.000 0.246 131 V C 2.519 178.609 176.094 -0.007 0.000 1.049 131 V CA 2.201 64.499 62.300 -0.004 0.000 1.024 131 V CB -0.906 30.914 31.823 -0.005 0.000 0.648 131 V HN 0.754 nan 8.190 nan 0.000 0.447 132 N N 0.094 118.805 118.700 0.018 0.000 2.188 132 N HA -0.120 4.620 4.740 -0.001 0.000 0.184 132 N C 1.892 177.439 175.510 0.061 0.000 1.018 132 N CA 1.314 54.373 53.050 0.015 0.000 0.858 132 N CB -0.058 38.435 38.487 0.009 0.000 0.989 132 N HN 0.428 nan 8.380 nan 0.000 0.426 133 L N 0.791 122.103 121.223 0.149 0.000 2.131 133 L HA -0.112 4.227 4.340 -0.001 0.000 0.210 133 L C 2.427 179.510 176.870 0.354 0.000 1.092 133 L CA 1.173 56.224 54.840 0.352 0.000 0.759 133 L CB -0.314 42.006 42.059 0.434 0.000 0.903 133 L HN 0.176 nan 8.230 nan 0.000 0.435 134 A N -0.637 122.229 122.820 0.076 0.000 2.167 134 A HA -0.070 4.250 4.320 -0.001 0.000 0.214 134 A C 1.280 178.784 177.584 -0.133 0.000 1.151 134 A CA 0.531 52.427 52.037 -0.234 0.000 0.735 134 A CB -0.210 18.403 19.000 -0.645 0.000 0.802 134 A HN 0.241 nan 8.150 nan 0.000 0.467 135 K N 1.875 122.257 120.400 -0.030 0.000 2.502 135 K HA 0.235 4.554 4.320 -0.001 0.000 0.244 135 K C -0.608 176.003 176.600 0.019 0.000 1.249 135 K CA 0.221 56.496 56.287 -0.020 0.000 1.193 135 K CB -0.173 32.302 32.500 -0.042 0.000 1.674 135 K HN 0.492 nan 8.250 nan 0.000 0.302 136 S N -1.197 114.572 115.700 0.115 0.000 2.547 136 S HA 0.271 4.741 4.470 -0.001 0.000 0.270 136 S C 0.515 175.257 174.600 0.238 0.000 1.150 136 S CA -1.169 57.135 58.200 0.173 0.000 0.850 136 S CB 1.970 65.390 63.200 0.366 0.000 1.118 136 S HN 0.467 nan 8.310 nan 0.000 0.461 137 R N 0.036 120.664 120.500 0.213 0.000 2.091 137 R HA -0.147 4.193 4.340 -0.001 0.000 0.238 137 R C 1.848 178.325 176.300 0.294 0.000 1.136 137 R CA 2.257 58.483 56.100 0.210 0.000 0.959 137 R CB -0.489 29.917 30.300 0.177 0.000 0.856 137 R HN 0.806 nan 8.270 nan 0.000 0.437 138 W N 0.625 122.055 121.300 0.216 0.000 2.301 138 W HA -0.328 4.332 4.660 -0.001 0.000 0.325 138 W C 1.925 178.560 176.519 0.193 0.000 1.250 138 W CA 2.060 59.541 57.345 0.226 0.000 1.261 138 W CB -1.105 28.558 29.460 0.339 0.000 1.157 138 W HN 0.208 nan 8.180 nan 0.000 0.473 139 Y N 1.478 121.742 120.300 -0.061 0.000 2.145 139 Y HA -0.261 4.287 4.550 -0.002 0.000 0.286 139 Y C 2.278 178.077 175.900 -0.168 0.000 1.145 139 Y CA 2.765 60.671 58.100 -0.323 0.000 1.148 139 Y CB -0.965 37.402 38.460 -0.155 0.000 0.981 139 Y HN 0.026 nan 8.280 nan 0.000 0.507 140 N N -0.519 118.253 118.700 0.119 0.000 2.166 140 N HA -0.189 4.550 4.740 -0.001 0.000 0.186 140 N C 1.627 177.102 175.510 -0.058 0.000 1.019 140 N CA 1.524 54.605 53.050 0.053 0.000 0.856 140 N CB -0.085 38.466 38.487 0.107 0.000 0.993 140 N HN 0.390 nan 8.380 nan 0.000 0.426 141 Q N -0.617 119.157 119.800 -0.042 0.000 2.212 141 Q HA 0.054 4.393 4.340 -0.001 0.000 0.199 141 Q C 0.472 176.409 176.000 -0.105 0.000 0.950 141 Q CA 1.022 56.801 55.803 -0.041 0.000 0.863 141 Q CB 0.045 28.799 28.738 0.027 0.000 0.944 141 Q HN 0.441 nan 8.270 nan 0.000 0.465 142 T N -1.710 112.724 114.554 -0.201 0.000 3.466 142 T HA 0.290 4.640 4.350 -0.001 0.000 0.297 142 T C -2.288 172.125 174.700 -0.477 0.000 1.640 142 T CA -1.560 60.391 62.100 -0.248 0.000 1.631 142 T CB 1.359 70.147 68.868 -0.132 0.000 0.928 142 T HN -0.094 nan 8.240 nan 0.000 0.688 143 P HA -0.015 nan 4.420 nan 0.000 0.217 143 P C 0.755 177.691 177.300 -0.606 0.000 1.151 143 P CA 0.922 63.471 63.100 -0.918 0.000 0.828 143 P CB 0.360 31.633 31.700 -0.711 0.000 0.788 144 D N -0.114 120.083 120.400 -0.339 0.000 2.097 144 D HA -0.150 4.489 4.640 -0.001 0.000 0.195 144 D C 2.226 178.408 176.300 -0.195 0.000 0.989 144 D CA 1.038 54.909 54.000 -0.214 0.000 0.827 144 D CB -0.604 40.109 40.800 -0.144 0.000 0.966 144 D HN 0.138 nan 8.370 nan 0.000 0.456 145 R N 0.604 120.995 120.500 -0.183 0.000 2.066 145 R HA -0.056 4.284 4.340 -0.001 0.000 0.232 145 R C 2.101 178.332 176.300 -0.115 0.000 1.131 145 R CA 1.364 57.410 56.100 -0.091 0.000 0.955 145 R CB -0.177 30.120 30.300 -0.005 0.000 0.851 145 R HN 0.103 nan 8.270 nan 0.000 0.432 146 A N 1.418 124.006 122.820 -0.387 0.000 1.933 146 A HA -0.206 4.114 4.320 -0.001 0.000 0.218 146 A C 2.100 179.586 177.584 -0.163 0.000 1.175 146 A CA 1.632 53.293 52.037 -0.626 0.000 0.628 146 A CB -0.489 17.701 19.000 -1.349 0.000 0.814 146 A HN 0.393 nan 8.150 nan 0.000 0.444 147 K N -0.410 119.923 120.400 -0.111 0.000 2.063 147 K HA -0.178 4.141 4.320 -0.001 0.000 0.208 147 K C 2.305 178.931 176.600 0.042 0.000 1.048 147 K CA 1.494 57.823 56.287 0.070 0.000 0.928 147 K CB -0.181 32.337 32.500 0.029 0.000 0.713 147 K HN 0.463 nan 8.250 nan 0.000 0.442 148 R N 0.005 120.485 120.500 -0.033 0.000 2.073 148 R HA -0.099 4.240 4.340 -0.001 0.000 0.234 148 R C 2.318 178.695 176.300 0.128 0.000 1.134 148 R CA 1.507 57.557 56.100 -0.083 0.000 0.952 148 R CB -0.351 29.739 30.300 -0.350 0.000 0.850 148 R HN 0.073 nan 8.270 nan 0.000 0.433 149 V N 1.388 121.441 119.914 0.233 0.000 2.358 149 V HA -0.217 3.902 4.120 -0.001 0.000 0.246 149 V C 2.265 178.536 176.094 0.295 0.000 1.047 149 V CA 1.630 64.108 62.300 0.297 0.000 1.035 149 V CB -0.363 31.754 31.823 0.491 0.000 0.658 149 V HN 0.271 nan 8.190 nan 0.000 0.452 150 I N -0.064 120.743 120.570 0.394 0.000 2.226 150 I HA -0.232 3.937 4.170 -0.001 0.000 0.245 150 I C 2.536 178.811 176.117 0.262 0.000 1.100 150 I CA 1.760 63.317 61.300 0.428 0.000 1.374 150 I CB -0.626 37.589 38.000 0.358 0.000 1.057 150 I HN 0.295 nan 8.210 nan 0.000 0.413 151 T N 0.138 114.785 114.554 0.155 0.000 2.759 151 T HA -0.164 4.185 4.350 -0.001 0.000 0.269 151 T C 1.881 176.595 174.700 0.025 0.000 1.042 151 T CA 2.006 64.154 62.100 0.081 0.000 1.140 151 T CB -0.306 68.590 68.868 0.046 0.000 0.864 151 T HN 0.405 nan 8.240 nan 0.000 0.455 152 T N 1.386 115.944 114.554 0.007 0.000 2.708 152 T HA 0.003 4.352 4.350 -0.001 0.000 0.266 152 T C 1.615 176.176 174.700 -0.232 0.000 1.037 152 T CA 1.013 63.012 62.100 -0.169 0.000 1.146 152 T CB -0.575 68.167 68.868 -0.210 0.000 0.865 152 T HN 0.388 nan 8.240 nan 0.000 0.435 153 F N 1.047 120.948 119.950 -0.082 0.000 2.171 153 F HA -0.037 4.490 4.527 0.000 0.000 0.300 153 F C 2.805 178.487 175.800 -0.197 0.000 1.090 153 F CA 0.841 58.774 58.000 -0.110 0.000 1.293 153 F CB -0.077 38.966 39.000 0.072 0.000 1.013 153 F HN -0.026 nan 8.300 nan 0.000 0.486 154 R N 0.148 120.712 120.500 0.107 0.000 2.073 154 R HA -0.127 4.212 4.340 -0.001 0.000 0.229 154 R C 2.069 178.268 176.300 -0.168 0.000 1.120 154 R CA 1.929 58.067 56.100 0.062 0.000 0.967 154 R CB -0.293 30.075 30.300 0.113 0.000 0.862 154 R HN 0.341 nan 8.270 nan 0.000 0.436 155 T N -4.616 109.813 114.554 -0.209 0.000 2.990 155 T HA 0.198 4.547 4.350 -0.001 0.000 0.249 155 T C 1.247 175.739 174.700 -0.347 0.000 1.039 155 T CA 0.470 62.432 62.100 -0.230 0.000 1.036 155 T CB 0.661 69.456 68.868 -0.122 0.000 0.994 155 T HN 0.345 nan 8.240 nan 0.000 0.489 156 G N 2.102 110.639 108.800 -0.439 0.000 2.225 156 G HA2 -0.220 3.739 3.960 -0.001 0.000 0.267 156 G HA3 -0.220 3.739 3.960 -0.001 0.000 0.267 156 G C 0.222 174.879 174.900 -0.405 0.000 1.024 156 G CA 0.873 45.695 45.100 -0.464 0.000 0.784 156 G HN 1.262 nan 8.290 nan 0.000 0.507 157 T N -4.689 109.649 114.554 -0.360 0.000 2.926 157 T HA 0.585 4.935 4.350 -0.001 0.000 0.289 157 T C 0.400 174.907 174.700 -0.321 0.000 1.054 157 T CA -0.629 61.300 62.100 -0.286 0.000 1.015 157 T CB 1.378 70.188 68.868 -0.097 0.000 1.167 157 T HN 0.288 nan 8.240 nan 0.000 0.526 158 W N 0.323 121.629 121.300 0.009 0.000 3.325 158 W HA 0.255 4.913 4.660 -0.003 0.000 0.370 158 W C 0.797 177.377 176.519 0.101 0.000 1.169 158 W CA -0.593 56.793 57.345 0.069 0.000 1.874 158 W CB 0.040 29.523 29.460 0.039 0.000 1.076 158 W HN 0.744 nan 8.180 nan 0.000 0.684 159 D N 0.809 121.333 120.400 0.206 0.000 2.190 159 D HA -0.206 4.433 4.640 -0.001 0.000 0.200 159 D C 2.211 178.577 176.300 0.110 0.000 0.992 159 D CA 1.635 55.714 54.000 0.132 0.000 0.854 159 D CB -0.378 40.458 40.800 0.060 0.000 0.936 159 D HN 0.187 nan 8.370 nan 0.000 0.462 160 A N -0.975 121.910 122.820 0.108 0.000 2.167 160 A HA -0.075 4.244 4.320 -0.001 0.000 0.214 160 A C 1.115 178.555 177.584 -0.240 0.000 1.151 160 A CA 0.629 52.621 52.037 -0.074 0.000 0.735 160 A CB -0.361 18.550 19.000 -0.148 0.000 0.802 160 A HN 0.276 nan 8.150 nan 0.000 0.467 161 Y N -0.162 120.219 120.300 0.135 0.000 2.445 161 Y HA 0.156 4.705 4.550 -0.002 0.000 0.247 161 Y C 0.807 176.737 175.900 0.051 0.000 1.129 161 Y CA 0.141 58.300 58.100 0.099 0.000 1.251 161 Y CB 0.354 38.900 38.460 0.144 0.000 1.176 161 Y HN 0.446 nan 8.280 nan 0.000 0.522 162 K N 0.000 120.508 120.400 0.179 0.000 2.780 162 K HA 0.000 4.319 4.320 -0.001 0.000 0.191 162 K CA 0.000 56.353 56.287 0.110 0.000 0.838 162 K CB 0.000 32.532 32.500 0.054 0.000 1.064 162 K HN 0.000 nan 8.250 nan 0.000 0.543