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 2d6n_1_B DATA FIRST_RESID -1 DATA SEQUENCE GSMALFSAQS PYINPIIPFT GPIQGGLQEG LQVTLQGTTK SFAQRFVVNF DATA SEQUENCE QNSFNGNDIA FHFNPRFEEG GYVVCNTKQN GQWGPEERKM QMPFQKGMPF DATA SEQUENCE ELCFLVQRSE FKVMVNKKFF VQYQHRVPYH LVDTIAVSGC LKLSFITFQT DATA SEQUENCE QNF 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 G HA2 0.000 nan 3.960 nan 0.000 0.244 -1 G HA3 0.000 3.959 3.960 -0.001 0.000 0.244 -1 G C 0.000 174.898 174.900 -0.003 0.000 0.946 -1 G CA 0.000 45.099 45.100 -0.002 0.000 0.502 0 S N -1.306 114.398 115.700 0.006 0.000 2.522 0 S HA 0.264 4.734 4.470 -0.001 0.000 0.227 0 S C 0.919 175.524 174.600 0.007 0.000 0.986 0 S CA 1.225 59.429 58.200 0.007 0.000 0.929 0 S CB -0.148 63.059 63.200 0.012 0.000 0.769 0 S HN 0.664 nan 8.310 nan 0.000 0.529 1 M N 1.711 121.315 119.600 0.006 0.000 2.393 1 M HA 0.695 5.174 4.480 -0.001 0.000 0.316 1 M C -0.594 175.695 176.300 -0.017 0.000 1.087 1 M CA -0.467 54.840 55.300 0.011 0.000 0.937 1 M CB 1.905 34.524 32.600 0.031 0.000 1.668 1 M HN 0.144 nan 8.290 nan 0.000 0.438 2 A N 5.478 128.283 122.820 -0.024 0.000 2.524 2 A HA 0.530 4.850 4.320 -0.001 0.000 0.250 2 A C -1.050 176.435 177.584 -0.164 0.000 1.078 2 A CA 0.020 51.981 52.037 -0.127 0.000 0.761 2 A CB -0.400 18.537 19.000 -0.106 0.000 1.012 2 A HN 0.866 nan 8.150 nan 0.000 0.500 3 L N 1.968 123.007 121.223 -0.306 0.000 2.362 3 L HA 0.666 5.005 4.340 -0.001 0.000 0.271 3 L C -1.048 175.549 176.870 -0.454 0.000 1.002 3 L CA -0.417 54.298 54.840 -0.208 0.000 0.818 3 L CB 1.877 43.896 42.059 -0.066 0.000 1.298 3 L HN 0.677 nan 8.230 nan 0.000 0.420 4 F N -0.331 119.639 119.950 0.034 0.000 2.532 4 F HA 0.368 4.895 4.527 -0.001 0.000 0.321 4 F C 0.565 176.390 175.800 0.042 0.000 1.089 4 F CA -0.833 57.185 58.000 0.031 0.000 0.926 4 F CB 2.146 41.163 39.000 0.029 0.000 1.168 4 F HN 0.433 nan 8.300 nan 0.000 0.459 5 S N 1.438 117.255 115.700 0.195 0.000 2.552 5 S HA 0.471 4.940 4.470 -0.001 0.000 0.289 5 S C 0.294 174.988 174.600 0.156 0.000 1.304 5 S CA -0.252 58.034 58.200 0.143 0.000 1.063 5 S CB 1.035 64.292 63.200 0.095 0.000 0.848 5 S HN 0.850 nan 8.310 nan 0.000 0.499 6 A N 3.386 126.300 122.820 0.157 0.000 3.669 6 A HA 0.358 4.678 4.320 -0.001 0.000 0.190 6 A C 0.930 178.551 177.584 0.062 0.000 1.964 6 A CA -0.074 52.035 52.037 0.119 0.000 1.580 6 A CB -0.834 18.259 19.000 0.154 0.000 1.200 6 A HN 0.997 nan 8.150 nan 0.000 0.359 7 Q N 0.412 120.211 119.800 -0.001 0.000 2.500 7 Q HA 0.434 4.774 4.340 -0.001 0.000 0.215 7 Q C 0.013 175.998 176.000 -0.024 0.000 1.062 7 Q CA -0.005 55.748 55.803 -0.083 0.000 0.996 7 Q CB 0.219 28.792 28.738 -0.274 0.000 1.239 7 Q HN 0.606 nan 8.270 nan 0.000 0.578 8 S N 0.276 115.936 115.700 -0.066 0.000 2.601 8 S HA 0.446 4.915 4.470 -0.001 0.000 0.271 8 S C -2.146 172.403 174.600 -0.085 0.000 1.305 8 S CA -1.261 56.914 58.200 -0.042 0.000 1.022 8 S CB 0.568 63.748 63.200 -0.033 0.000 0.940 8 S HN 0.603 nan 8.310 nan 0.000 0.525 9 P HA 0.135 nan 4.420 nan 0.000 0.269 9 P C -1.131 176.115 177.300 -0.090 0.000 1.215 9 P CA -0.192 62.891 63.100 -0.029 0.000 0.780 9 P CB 0.070 31.759 31.700 -0.018 0.000 0.898 10 Y N 1.316 121.722 120.300 0.177 0.000 2.336 10 Y HA 0.369 4.918 4.550 -0.001 0.000 0.335 10 Y C 0.962 176.851 175.900 -0.019 0.000 1.046 10 Y CA -0.628 57.494 58.100 0.036 0.000 1.198 10 Y CB 0.595 38.967 38.460 -0.147 0.000 1.182 10 Y HN 0.116 nan 8.280 nan 0.000 0.502 11 I N 3.297 123.954 120.570 0.144 0.000 2.404 11 I HA 0.195 4.364 4.170 -0.001 0.000 0.293 11 I C -0.180 175.957 176.117 0.033 0.000 0.992 11 I CA -0.790 60.562 61.300 0.087 0.000 1.149 11 I CB 1.254 39.299 38.000 0.075 0.000 1.315 11 I HN 0.710 nan 8.210 nan 0.000 0.446 12 N N 4.398 123.102 118.700 0.006 0.000 2.701 12 N HA -0.161 4.578 4.740 -0.001 0.000 0.257 12 N C -2.450 173.022 175.510 -0.064 0.000 0.969 12 N CA -0.164 52.864 53.050 -0.036 0.000 0.786 12 N CB -1.154 37.324 38.487 -0.015 0.000 0.917 12 N HN 0.388 nan 8.380 nan 0.000 0.541 13 P HA 0.042 nan 4.420 nan 0.000 0.267 13 P C 0.264 177.507 177.300 -0.095 0.000 1.209 13 P CA 0.139 63.097 63.100 -0.236 0.000 0.763 13 P CB 0.645 31.832 31.700 -0.855 0.000 0.816 14 I N 4.400 124.989 120.570 0.031 0.000 2.575 14 I HA 0.164 4.333 4.170 -0.001 0.000 0.285 14 I C 0.995 177.167 176.117 0.090 0.000 1.085 14 I CA -0.428 60.898 61.300 0.043 0.000 1.403 14 I CB 0.026 38.054 38.000 0.047 0.000 1.409 14 I HN 0.220 nan 8.210 nan 0.000 0.557 15 I N 7.021 127.619 120.570 0.046 0.000 2.359 15 I HA 0.285 4.455 4.170 -0.001 0.000 0.294 15 I C -1.745 174.397 176.117 0.043 0.000 0.987 15 I CA -2.028 59.304 61.300 0.055 0.000 1.225 15 I CB 0.709 38.716 38.000 0.011 0.000 1.366 15 I HN 0.345 nan 8.210 nan 0.000 0.466 16 P HA 0.264 nan 4.420 nan 0.000 0.276 16 P C -1.045 176.312 177.300 0.095 0.000 1.230 16 P CA -0.137 63.001 63.100 0.063 0.000 0.776 16 P CB 0.791 32.513 31.700 0.036 0.000 0.888 17 F N 2.160 122.080 119.950 -0.049 0.000 2.458 17 F HA 0.496 5.023 4.527 -0.001 0.000 0.336 17 F C -0.627 175.123 175.800 -0.083 0.000 1.114 17 F CA -0.059 57.894 58.000 -0.079 0.000 0.987 17 F CB 1.770 40.714 39.000 -0.093 0.000 1.130 17 F HN 0.192 nan 8.300 nan 0.000 0.458 18 T N 4.242 118.242 114.554 -0.924 0.000 2.848 18 T HA 0.781 5.131 4.350 -0.001 0.000 0.285 18 T C -0.408 173.597 174.700 -1.158 0.000 0.995 18 T CA -0.756 60.879 62.100 -0.775 0.000 0.970 18 T CB 1.409 70.073 68.868 -0.340 0.000 0.976 18 T HN 0.980 nan 8.240 nan 0.000 0.441 19 G N 2.807 111.126 108.800 -0.801 0.000 2.677 19 G HA2 0.729 4.689 3.960 -0.001 0.000 0.291 19 G HA3 0.729 4.689 3.960 -0.001 0.000 0.291 19 G C -3.347 171.532 174.900 -0.035 0.000 1.435 19 G CA -1.367 43.422 45.100 -0.519 0.000 0.826 19 G HN 0.446 nan 8.290 nan 0.000 0.491 20 P HA 0.395 nan 4.420 nan 0.000 0.278 20 P C -0.447 176.961 177.300 0.180 0.000 1.238 20 P CA -0.257 62.925 63.100 0.137 0.000 0.794 20 P CB 1.505 33.268 31.700 0.106 0.000 0.955 21 I N 2.828 123.478 120.570 0.132 0.000 2.306 21 I HA 0.170 4.340 4.170 -0.001 0.000 0.288 21 I C 0.818 176.940 176.117 0.008 0.000 1.036 21 I CA -0.409 60.921 61.300 0.050 0.000 1.221 21 I CB 0.491 38.642 38.000 0.252 0.000 1.385 21 I HN 0.172 nan 8.210 nan 0.000 0.472 22 Q N 4.946 124.685 119.800 -0.101 0.000 2.281 22 Q HA 0.274 4.613 4.340 -0.001 0.000 0.267 22 Q C 1.126 177.126 176.000 0.001 0.000 1.053 22 Q CA 0.504 56.283 55.803 -0.041 0.000 0.905 22 Q CB 0.908 29.600 28.738 -0.077 0.000 1.195 22 Q HN 1.007 nan 8.270 nan 0.000 0.398 23 G N 2.273 111.095 108.800 0.035 0.000 2.199 23 G HA2 -0.194 3.766 3.960 -0.001 0.000 0.254 23 G HA3 -0.194 3.766 3.960 -0.001 0.000 0.254 23 G C 0.433 175.388 174.900 0.092 0.000 0.982 23 G CA -0.128 45.005 45.100 0.056 0.000 0.632 23 G HN 1.316 nan 8.290 nan 0.000 0.529 24 G N -1.118 107.747 108.800 0.109 0.000 2.730 24 G HA2 0.113 4.073 3.960 -0.001 0.000 0.686 24 G HA3 0.113 4.073 3.960 -0.001 0.000 0.686 24 G C -0.035 174.988 174.900 0.204 0.000 1.343 24 G CA -0.300 44.896 45.100 0.159 0.000 0.826 24 G HN 1.255 nan 8.290 nan 0.000 0.582 25 L N 1.016 122.397 121.223 0.265 0.000 2.514 25 L HA 0.297 4.636 4.340 -0.001 0.000 0.280 25 L C 0.704 177.760 176.870 0.311 0.000 1.223 25 L CA 0.170 55.183 54.840 0.289 0.000 0.864 25 L CB 0.454 42.700 42.059 0.312 0.000 1.118 25 L HN 0.585 nan 8.230 nan 0.000 0.494 26 Q N 2.083 122.011 119.800 0.214 0.000 2.389 26 Q HA 0.248 4.588 4.340 -0.001 0.000 0.277 26 Q C -0.900 175.121 176.000 0.034 0.000 1.082 26 Q CA -0.759 55.168 55.803 0.206 0.000 0.810 26 Q CB 2.223 31.054 28.738 0.154 0.000 1.374 26 Q HN 0.525 nan 8.270 nan 0.000 0.422 27 E N -0.130 120.079 120.200 0.015 0.000 2.502 27 E HA 0.133 4.482 4.350 -0.001 0.000 0.261 27 E C 0.636 177.225 176.600 -0.018 0.000 0.974 27 E CA 1.422 57.760 56.400 -0.105 0.000 0.936 27 E CB 0.126 29.826 29.700 -0.001 0.000 0.926 27 E HN 0.812 nan 8.360 nan 0.000 0.459 28 G N 3.156 111.941 108.800 -0.025 0.000 2.179 28 G HA2 -0.297 3.663 3.960 -0.001 0.000 0.260 28 G HA3 -0.297 3.663 3.960 -0.001 0.000 0.260 28 G C -0.013 174.930 174.900 0.071 0.000 0.977 28 G CA 0.259 45.378 45.100 0.033 0.000 0.641 28 G HN 0.526 nan 8.290 nan 0.000 0.533 29 L N 1.109 122.375 121.223 0.073 0.000 2.397 29 L HA 0.645 4.985 4.340 -0.001 0.000 0.271 29 L C 0.291 177.256 176.870 0.158 0.000 1.148 29 L CA 0.025 54.949 54.840 0.139 0.000 0.825 29 L CB 0.911 43.075 42.059 0.175 0.000 1.117 29 L HN 0.320 nan 8.230 nan 0.000 0.456 30 Q N 4.142 124.054 119.800 0.187 0.000 2.325 30 Q HA 0.526 4.866 4.340 -0.001 0.000 0.270 30 Q C -1.438 174.682 176.000 0.200 0.000 1.020 30 Q CA -0.812 55.103 55.803 0.187 0.000 0.785 30 Q CB 2.447 31.269 28.738 0.141 0.000 1.259 30 Q HN 0.489 nan 8.270 nan 0.000 0.452 31 V N 2.461 122.526 119.914 0.252 0.000 2.357 31 V HA 0.399 4.518 4.120 -0.001 0.000 0.284 31 V C -0.255 175.972 176.094 0.223 0.000 1.018 31 V CA -0.485 61.916 62.300 0.169 0.000 0.841 31 V CB 1.592 33.618 31.823 0.339 0.000 0.991 31 V HN 0.738 nan 8.190 nan 0.000 0.437 32 T N 6.547 121.151 114.554 0.082 0.000 2.792 32 T HA 0.676 5.025 4.350 -0.001 0.000 0.280 32 T C -0.577 174.184 174.700 0.101 0.000 0.990 32 T CA -0.387 61.794 62.100 0.136 0.000 0.960 32 T CB 1.248 70.217 68.868 0.167 0.000 0.939 32 T HN 0.222 nan 8.240 nan 0.000 0.439 33 L N 3.444 124.727 121.223 0.100 0.000 2.307 33 L HA 0.599 4.939 4.340 -0.001 0.000 0.284 33 L C 0.025 176.762 176.870 -0.221 0.000 1.023 33 L CA -0.488 54.345 54.840 -0.012 0.000 0.810 33 L CB 1.566 43.716 42.059 0.152 0.000 1.231 33 L HN 0.520 nan 8.230 nan 0.000 0.423 34 Q N 1.469 120.867 119.800 -0.671 0.000 2.333 34 Q HA 0.791 5.131 4.340 -0.001 0.000 0.268 34 Q C -0.398 175.051 176.000 -0.918 0.000 1.007 34 Q CA -0.139 55.092 55.803 -0.954 0.000 0.810 34 Q CB 1.866 29.548 28.738 -1.760 0.000 1.264 34 Q HN 0.798 nan 8.270 nan 0.000 0.452 35 G N 1.027 109.083 108.800 -1.241 0.000 2.561 35 G HA2 0.592 4.551 3.960 -0.001 0.000 0.310 35 G HA3 0.592 4.551 3.960 -0.001 0.000 0.310 35 G C -1.420 172.810 174.900 -1.117 0.000 1.292 35 G CA -0.605 43.845 45.100 -1.083 0.000 0.811 35 G HN 0.451 nan 8.290 nan 0.000 0.482 36 T N 0.844 115.055 114.554 -0.572 0.000 2.928 36 T HA 0.556 4.905 4.350 -0.001 0.000 0.296 36 T C -0.328 174.398 174.700 0.043 0.000 1.000 36 T CA -0.310 61.670 62.100 -0.200 0.000 0.989 36 T CB 1.537 70.310 68.868 -0.158 0.000 1.005 36 T HN 0.534 nan 8.240 nan 0.000 0.442 37 T N 4.444 119.135 114.554 0.228 0.000 2.853 37 T HA 0.142 4.492 4.350 -0.001 0.000 0.298 37 T C 0.652 175.324 174.700 -0.046 0.000 0.978 37 T CA -0.306 61.849 62.100 0.091 0.000 1.152 37 T CB 0.348 69.324 68.868 0.179 0.000 0.914 37 T HN 0.504 nan 8.240 nan 0.000 0.539 38 K N 2.572 122.918 120.400 -0.089 0.000 2.319 38 K HA 0.112 4.431 4.320 -0.001 0.000 0.265 38 K C 1.062 177.544 176.600 -0.196 0.000 1.000 38 K CA -0.114 56.110 56.287 -0.104 0.000 0.943 38 K CB 0.476 32.944 32.500 -0.053 0.000 0.950 38 K HN 0.460 nan 8.250 nan 0.000 0.485 39 S N 2.243 117.817 115.700 -0.210 0.000 2.419 39 S HA -0.069 4.401 4.470 -0.001 0.000 0.233 39 S C 0.435 174.556 174.600 -0.798 0.000 1.016 39 S CA 1.072 58.991 58.200 -0.469 0.000 0.974 39 S CB -0.246 62.670 63.200 -0.473 0.000 0.786 39 S HN 0.593 nan 8.310 nan 0.000 0.492 40 F N 0.997 120.869 119.950 -0.131 0.000 2.850 40 F HA 0.487 5.014 4.527 -0.001 0.000 0.329 40 F C 0.618 176.327 175.800 -0.152 0.000 1.182 40 F CA -0.915 57.009 58.000 -0.127 0.000 1.270 40 F CB -0.115 38.840 39.000 -0.074 0.000 0.979 40 F HN -0.029 nan 8.300 nan 0.000 0.506 41 A N 0.479 123.185 122.820 -0.191 0.000 2.567 41 A HA 0.103 4.422 4.320 -0.001 0.000 0.240 41 A C 1.051 178.547 177.584 -0.147 0.000 1.053 41 A CA 0.324 52.232 52.037 -0.215 0.000 0.755 41 A CB 0.455 19.191 19.000 -0.440 0.000 0.978 41 A HN 0.656 nan 8.150 nan 0.000 0.507 42 Q N 1.159 120.990 119.800 0.052 0.000 2.388 42 Q HA 0.148 4.487 4.340 -0.001 0.000 0.204 42 Q C 0.197 176.323 176.000 0.210 0.000 0.946 42 Q CA 0.677 56.559 55.803 0.131 0.000 0.880 42 Q CB 0.370 29.151 28.738 0.072 0.000 0.997 42 Q HN 0.812 nan 8.270 nan 0.000 0.552 43 R N -0.350 120.233 120.500 0.139 0.000 2.739 43 R HA 0.479 4.818 4.340 -0.001 0.000 0.271 43 R C -1.450 174.909 176.300 0.099 0.000 1.010 43 R CA -0.612 55.499 56.100 0.017 0.000 0.897 43 R CB 1.775 32.024 30.300 -0.085 0.000 1.236 43 R HN 0.003 nan 8.270 nan 0.000 0.466 44 F N -1.706 118.178 119.950 -0.111 0.000 2.664 44 F HA 0.845 5.371 4.527 -0.000 0.000 0.317 44 F C -1.545 174.143 175.800 -0.187 0.000 1.108 44 F CA -1.201 56.722 58.000 -0.128 0.000 0.957 44 F CB 1.300 40.222 39.000 -0.128 0.000 1.365 44 F HN 0.133 nan 8.300 nan 0.000 0.475 45 V N 2.020 122.054 119.914 0.200 0.000 2.686 45 V HA 0.608 4.727 4.120 -0.001 0.000 0.306 45 V C -1.174 174.983 176.094 0.104 0.000 1.065 45 V CA -0.780 61.537 62.300 0.029 0.000 0.894 45 V CB 1.793 33.655 31.823 0.065 0.000 1.004 45 V HN 0.807 nan 8.190 nan 0.000 0.424 46 V N 4.429 124.364 119.914 0.035 0.000 2.409 46 V HA 0.483 4.602 4.120 -0.001 0.000 0.291 46 V C -0.258 175.690 176.094 -0.244 0.000 1.020 46 V CA -0.629 61.619 62.300 -0.087 0.000 0.848 46 V CB 1.681 33.480 31.823 -0.040 0.000 0.990 46 V HN 0.942 nan 8.190 nan 0.000 0.430 47 N N 3.900 122.445 118.700 -0.258 0.000 2.372 47 N HA 0.599 5.338 4.740 -0.001 0.000 0.285 47 N C -1.462 173.837 175.510 -0.352 0.000 1.008 47 N CA -0.527 52.437 53.050 -0.144 0.000 0.880 47 N CB 1.775 40.286 38.487 0.041 0.000 1.239 47 N HN 0.506 nan 8.380 nan 0.000 0.484 48 F N 2.474 122.386 119.950 -0.063 0.000 2.361 48 F HA 0.263 4.789 4.527 -0.001 0.000 0.364 48 F C 0.567 176.432 175.800 0.108 0.000 1.120 48 F CA -0.568 57.452 58.000 0.033 0.000 1.102 48 F CB 0.883 39.917 39.000 0.056 0.000 1.183 48 F HN 0.351 nan 8.300 nan 0.000 0.476 49 Q N 1.451 121.372 119.800 0.202 0.000 2.484 49 Q HA 0.564 4.903 4.340 -0.001 0.000 0.285 49 Q C -1.492 174.570 176.000 0.104 0.000 1.097 49 Q CA -1.311 54.569 55.803 0.129 0.000 0.802 49 Q CB 1.873 30.638 28.738 0.046 0.000 1.444 49 Q HN 0.324 nan 8.270 nan 0.000 0.429 50 N N 1.081 119.808 118.700 0.046 0.000 2.485 50 N HA 0.363 5.102 4.740 -0.001 0.000 0.243 50 N C -1.090 174.394 175.510 -0.044 0.000 0.987 50 N CA 0.356 53.412 53.050 0.010 0.000 0.940 50 N CB 1.365 39.841 38.487 -0.018 0.000 1.122 50 N HN 0.780 nan 8.380 nan 0.000 0.509 51 S N 0.594 116.282 115.700 -0.020 0.000 3.845 51 S HA -0.242 4.227 4.470 -0.001 0.000 0.641 51 S C 0.598 175.148 174.600 -0.083 0.000 1.900 51 S CA 0.570 58.736 58.200 -0.057 0.000 2.062 51 S CB -0.933 62.149 63.200 -0.196 0.000 0.327 51 S HN 0.560 nan 8.310 nan 0.000 1.788 52 F N 1.575 121.507 119.950 -0.030 0.000 2.698 52 F HA 0.321 4.848 4.527 -0.001 0.000 0.295 52 F C 1.589 177.361 175.800 -0.045 0.000 1.124 52 F CA 0.878 58.852 58.000 -0.045 0.000 1.426 52 F CB -0.884 38.086 39.000 -0.051 0.000 1.120 52 F HN 0.627 nan 8.300 nan 0.000 0.583 53 N N 0.169 118.483 118.700 -0.644 0.000 2.463 53 N HA 0.126 4.865 4.740 -0.001 0.000 0.181 53 N C 1.670 177.082 175.510 -0.164 0.000 1.078 53 N CA 0.565 53.419 53.050 -0.326 0.000 0.902 53 N CB -0.174 38.055 38.487 -0.430 0.000 0.970 53 N HN 0.404 nan 8.380 nan 0.000 0.451 54 G N 0.984 109.687 108.800 -0.162 0.000 2.155 54 G HA2 -0.321 3.639 3.960 -0.001 0.000 0.257 54 G HA3 -0.321 3.639 3.960 -0.001 0.000 0.257 54 G C 0.556 175.341 174.900 -0.192 0.000 0.983 54 G CA 0.467 45.490 45.100 -0.129 0.000 0.676 54 G HN 0.401 nan 8.290 nan 0.000 0.528 55 N N 0.898 119.475 118.700 -0.206 0.000 2.244 55 N HA 0.055 4.794 4.740 -0.001 0.000 0.183 55 N C 0.272 175.650 175.510 -0.220 0.000 1.016 55 N CA 1.362 54.280 53.050 -0.220 0.000 0.866 55 N CB 0.112 38.486 38.487 -0.188 0.000 0.980 55 N HN 0.560 nan 8.380 nan 0.000 0.430 56 D N 0.393 120.691 120.400 -0.169 0.000 2.446 56 D HA 0.284 4.924 4.640 -0.001 0.000 0.251 56 D C -0.417 175.851 176.300 -0.053 0.000 1.137 56 D CA -0.150 53.783 54.000 -0.111 0.000 0.890 56 D CB 1.358 42.111 40.800 -0.080 0.000 1.071 56 D HN 0.044 nan 8.370 nan 0.000 0.528 57 I N 1.840 122.386 120.570 -0.040 0.000 2.390 57 I HA 0.216 4.386 4.170 -0.001 0.000 0.283 57 I C 1.402 177.641 176.117 0.204 0.000 1.016 57 I CA -0.518 60.828 61.300 0.077 0.000 1.151 57 I CB 1.916 39.944 38.000 0.047 0.000 1.293 57 I HN 0.295 nan 8.210 nan 0.000 0.458 58 A N 6.680 129.670 122.820 0.284 0.000 1.933 58 A HA -0.078 4.241 4.320 -0.001 0.000 0.218 58 A C 0.576 178.491 177.584 0.552 0.000 1.175 58 A CA 1.630 53.910 52.037 0.406 0.000 0.628 58 A CB 0.105 19.380 19.000 0.458 0.000 0.814 58 A HN 0.546 nan 8.150 nan 0.000 0.444 59 F N -0.454 119.645 119.950 0.248 0.000 2.730 59 F HA 0.488 5.014 4.527 -0.001 0.000 0.335 59 F C -1.105 174.774 175.800 0.130 0.000 1.212 59 F CA -1.970 56.045 58.000 0.026 0.000 1.016 59 F CB 0.811 39.538 39.000 -0.454 0.000 1.290 59 F HN 0.235 nan 8.300 nan 0.000 0.495 60 H N 6.301 125.469 119.070 0.164 0.000 2.504 60 H HA 0.511 5.066 4.556 -0.001 0.000 0.322 60 H C -1.907 173.309 175.328 -0.186 0.000 1.055 60 H CA -0.546 55.518 56.048 0.025 0.000 1.231 60 H CB 1.010 30.956 29.762 0.305 0.000 1.417 60 H HN 0.467 nan 8.280 nan 0.000 0.472 61 F N 5.681 125.166 119.950 -0.774 0.000 2.445 61 F HA 0.346 4.872 4.527 -0.001 0.000 0.348 61 F C -1.219 174.210 175.800 -0.618 0.000 1.125 61 F CA -0.765 56.847 58.000 -0.648 0.000 0.983 61 F CB 0.908 39.574 39.000 -0.557 0.000 1.198 61 F HN 0.629 nan 8.300 nan 0.000 0.436 62 N N 7.628 125.693 118.700 -1.058 0.000 2.690 62 N HA 0.442 5.181 4.740 -0.001 0.000 0.255 62 N C -3.178 171.770 175.510 -0.937 0.000 1.195 62 N CA -2.216 50.291 53.050 -0.905 0.000 0.790 62 N CB 1.474 39.511 38.487 -0.749 0.000 1.216 62 N HN 0.121 nan 8.380 nan 0.000 0.528 63 P HA 0.214 nan 4.420 nan 0.000 0.271 63 P C -0.871 175.862 177.300 -0.945 0.000 1.216 63 P CA 0.129 62.565 63.100 -1.107 0.000 0.776 63 P CB 0.601 31.451 31.700 -1.417 0.000 0.881 64 R N 2.605 122.544 120.500 -0.935 0.000 2.473 64 R HA 0.337 4.677 4.340 -0.001 0.000 0.303 64 R C -0.723 175.182 176.300 -0.658 0.000 1.002 64 R CA -0.483 55.178 56.100 -0.733 0.000 0.884 64 R CB 0.795 30.535 30.300 -0.933 0.000 1.173 64 R HN 0.401 nan 8.270 nan 0.000 0.464 65 F N 2.471 122.271 119.950 -0.250 0.000 2.669 65 F HA 0.214 4.741 4.527 -0.000 0.000 0.353 65 F C 0.348 176.104 175.800 -0.074 0.000 1.192 65 F CA 0.124 58.047 58.000 -0.129 0.000 1.317 65 F CB 0.187 39.141 39.000 -0.077 0.000 1.652 65 F HN 0.293 nan 8.300 nan 0.000 0.608 66 E N -0.431 119.776 120.200 0.012 0.000 2.383 66 E HA 0.275 4.624 4.350 -0.001 0.000 0.275 66 E C -0.306 176.393 176.600 0.165 0.000 0.918 66 E CA -1.054 55.395 56.400 0.082 0.000 0.764 66 E CB 1.518 31.253 29.700 0.058 0.000 1.252 66 E HN 0.308 nan 8.360 nan 0.000 0.449 67 E N 0.362 120.648 120.200 0.142 0.000 2.403 67 E HA -0.344 4.006 4.350 -0.001 0.000 0.241 67 E C 0.641 177.308 176.600 0.111 0.000 1.201 67 E CA 0.520 56.991 56.400 0.118 0.000 0.721 67 E CB -1.572 28.192 29.700 0.106 0.000 1.245 67 E HN 1.018 nan 8.360 nan 0.000 0.392 68 G N -1.154 107.706 108.800 0.101 0.000 2.258 68 G HA2 -0.093 3.867 3.960 -0.001 0.000 0.233 68 G HA3 -0.093 3.867 3.960 -0.001 0.000 0.233 68 G C 0.590 175.539 174.900 0.081 0.000 1.006 68 G CA 0.190 45.339 45.100 0.081 0.000 0.620 68 G HN 1.543 nan 8.290 nan 0.000 0.511 69 G N -0.973 107.888 108.800 0.101 0.000 3.355 69 G HA2 0.566 4.525 3.960 -0.001 0.000 0.686 69 G HA3 0.566 4.525 3.960 -0.001 0.000 0.686 69 G C -0.527 174.410 174.900 0.061 0.000 1.097 69 G CA 0.213 45.297 45.100 -0.026 0.000 0.881 69 G HN 2.236 nan 8.290 nan 0.000 0.550 70 Y N -1.332 118.846 120.300 -0.203 0.000 2.689 70 Y HA 0.784 5.334 4.550 0.000 0.000 0.333 70 Y C -0.902 174.862 175.900 -0.227 0.000 1.208 70 Y CA -1.677 56.333 58.100 -0.150 0.000 1.055 70 Y CB 1.150 39.547 38.460 -0.104 0.000 1.304 70 Y HN 0.807 nan 8.280 nan 0.000 0.455 71 V N 2.563 122.446 119.914 -0.051 0.000 2.487 71 V HA 0.525 4.645 4.120 -0.001 0.000 0.298 71 V C -0.685 175.322 176.094 -0.145 0.000 1.028 71 V CA -0.901 61.236 62.300 -0.272 0.000 0.860 71 V CB 1.498 33.227 31.823 -0.158 0.000 0.991 71 V HN 0.725 nan 8.190 nan 0.000 0.427 72 V N 3.817 123.560 119.914 -0.286 0.000 2.439 72 V HA 0.371 4.490 4.120 -0.001 0.000 0.282 72 V C -0.025 175.974 176.094 -0.158 0.000 1.039 72 V CA -0.222 62.004 62.300 -0.124 0.000 0.913 72 V CB 1.396 33.146 31.823 -0.122 0.000 0.983 72 V HN 1.009 nan 8.190 nan 0.000 0.460 73 C N 5.234 124.559 119.300 0.043 0.000 2.417 73 C HA 0.783 5.242 4.460 -0.001 0.000 0.324 73 C C 0.206 175.336 174.990 0.234 0.000 1.240 73 C CA -0.579 58.523 59.018 0.139 0.000 1.632 73 C CB 1.090 29.006 27.740 0.293 0.000 2.241 73 C HN 0.961 nan 8.230 nan 0.000 0.499 74 N N -0.037 118.819 118.700 0.261 0.000 3.179 74 N HA 0.556 5.296 4.740 -0.001 0.000 0.250 74 N C -1.614 174.257 175.510 0.602 0.000 1.507 74 N CA -0.201 53.122 53.050 0.456 0.000 0.883 74 N CB 2.181 40.842 38.487 0.289 0.000 1.435 74 N HN 0.610 nan 8.380 nan 0.000 0.532 75 T N 0.849 115.789 114.554 0.644 0.000 2.886 75 T HA 0.423 4.772 4.350 -0.001 0.000 0.292 75 T C -0.918 174.003 174.700 0.368 0.000 1.012 75 T CA -0.573 61.837 62.100 0.516 0.000 0.982 75 T CB 1.573 70.716 68.868 0.457 0.000 1.018 75 T HN 0.295 nan 8.240 nan 0.000 0.451 76 K N 2.475 122.898 120.400 0.039 0.000 2.244 76 K HA 0.463 4.783 4.320 -0.001 0.000 0.260 76 K C -0.966 175.534 176.600 -0.167 0.000 0.951 76 K CA -0.569 55.505 56.287 -0.353 0.000 0.826 76 K CB 1.109 33.016 32.500 -0.988 0.000 1.108 76 K HN 0.591 nan 8.250 nan 0.000 0.433 77 Q N 2.502 122.221 119.800 -0.136 0.000 2.292 77 Q HA 0.221 4.560 4.340 -0.001 0.000 0.270 77 Q C -0.837 175.101 176.000 -0.102 0.000 1.024 77 Q CA -0.605 55.150 55.803 -0.079 0.000 0.768 77 Q CB 1.495 30.225 28.738 -0.013 0.000 1.250 77 Q HN 0.737 nan 8.270 nan 0.000 0.447 78 N N 1.517 120.154 118.700 -0.104 0.000 2.696 78 N HA -0.304 4.436 4.740 -0.001 0.000 0.249 78 N C 0.579 176.011 175.510 -0.129 0.000 1.090 78 N CA 0.692 53.681 53.050 -0.102 0.000 0.716 78 N CB -0.911 37.536 38.487 -0.066 0.000 1.020 78 N HN 1.094 nan 8.380 nan 0.000 0.548 79 G N -1.668 107.015 108.800 -0.195 0.000 2.195 79 G HA2 -0.362 3.597 3.960 -0.001 0.000 0.246 79 G HA3 -0.362 3.597 3.960 -0.001 0.000 0.246 79 G C -0.099 174.630 174.900 -0.285 0.000 0.984 79 G CA 0.406 45.362 45.100 -0.239 0.000 0.633 79 G HN 0.491 nan 8.290 nan 0.000 0.525 80 Q N -0.429 119.235 119.800 -0.227 0.000 2.290 80 Q HA 0.575 4.914 4.340 -0.001 0.000 0.259 80 Q C -0.371 175.543 176.000 -0.143 0.000 0.941 80 Q CA -0.681 55.036 55.803 -0.142 0.000 0.912 80 Q CB 0.562 29.277 28.738 -0.039 0.000 1.244 80 Q HN 0.376 nan 8.270 nan 0.000 0.441 81 W N 2.069 123.371 121.300 0.004 0.000 2.238 81 W HA 0.445 5.104 4.660 -0.001 0.000 0.321 81 W C 1.077 177.622 176.519 0.042 0.000 1.293 81 W CA -0.483 56.871 57.345 0.015 0.000 1.204 81 W CB 0.876 30.335 29.460 -0.002 0.000 1.167 81 W HN 0.757 nan 8.180 nan 0.000 0.553 82 G N 3.118 112.146 108.800 0.379 0.000 2.494 82 G HA2 0.396 4.355 3.960 -0.001 0.000 0.270 82 G HA3 0.396 4.355 3.960 -0.001 0.000 0.270 82 G C -2.416 172.619 174.900 0.225 0.000 1.423 82 G CA -1.088 44.165 45.100 0.255 0.000 1.055 82 G HN 0.266 nan 8.290 nan 0.000 0.536 83 P HA 0.205 nan 4.420 nan 0.000 0.282 83 P C -0.434 176.956 177.300 0.150 0.000 1.262 83 P CA -0.014 63.163 63.100 0.127 0.000 0.773 83 P CB 1.147 32.903 31.700 0.092 0.000 0.879 84 E N 2.286 122.553 120.200 0.111 0.000 2.398 84 E HA 0.082 4.432 4.350 -0.001 0.000 0.263 84 E C -0.129 176.547 176.600 0.127 0.000 1.046 84 E CA 0.045 56.515 56.400 0.116 0.000 0.908 84 E CB 0.569 30.296 29.700 0.044 0.000 0.963 84 E HN 0.440 nan 8.360 nan 0.000 0.431 85 E N 2.506 122.815 120.200 0.181 0.000 2.145 85 E HA 0.253 4.603 4.350 -0.001 0.000 0.262 85 E C -0.765 175.908 176.600 0.122 0.000 0.883 85 E CA -0.395 56.099 56.400 0.156 0.000 0.748 85 E CB 1.356 31.199 29.700 0.239 0.000 1.140 85 E HN 0.150 nan 8.360 nan 0.000 0.417 86 R N 2.602 123.143 120.500 0.069 0.000 2.265 86 R HA 0.256 4.595 4.340 -0.001 0.000 0.328 86 R C -0.420 175.902 176.300 0.036 0.000 0.969 86 R CA -0.865 55.278 56.100 0.072 0.000 0.832 86 R CB 1.164 31.478 30.300 0.022 0.000 1.139 86 R HN 0.133 nan 8.270 nan 0.000 0.457 87 K N 3.369 123.793 120.400 0.040 0.000 2.253 87 K HA 0.191 4.510 4.320 -0.001 0.000 0.277 87 K C -0.057 176.588 176.600 0.074 0.000 1.053 87 K CA -0.237 56.036 56.287 -0.023 0.000 0.892 87 K CB 0.761 33.120 32.500 -0.235 0.000 1.102 87 K HN 0.365 nan 8.250 nan 0.000 0.469 88 M N 4.304 123.926 119.600 0.037 0.000 3.690 88 M HA 0.210 4.689 4.480 -0.001 0.000 0.209 88 M C -0.777 175.571 176.300 0.079 0.000 1.403 88 M CA 0.451 55.783 55.300 0.054 0.000 1.621 88 M CB -1.112 31.477 32.600 -0.017 0.000 1.056 88 M HN 0.643 nan 8.290 nan 0.000 0.593 89 Q N 1.491 121.372 119.800 0.135 0.000 2.438 89 Q HA 0.458 4.797 4.340 -0.001 0.000 0.272 89 Q C -1.837 174.225 176.000 0.103 0.000 0.994 89 Q CA -0.563 55.322 55.803 0.135 0.000 0.887 89 Q CB 2.606 31.469 28.738 0.209 0.000 1.432 89 Q HN 0.374 nan 8.270 nan 0.000 0.392 90 M N 5.566 125.149 119.600 -0.028 0.000 2.044 90 M HA 0.431 4.910 4.480 -0.001 0.000 0.333 90 M C -2.237 173.913 176.300 -0.249 0.000 1.004 90 M CA -2.079 53.107 55.300 -0.189 0.000 0.954 90 M CB 1.191 33.673 32.600 -0.197 0.000 1.468 90 M HN 0.426 nan 8.290 nan 0.000 0.414 91 P HA 0.141 nan 4.420 nan 0.000 0.251 91 P C -0.637 176.254 177.300 -0.682 0.000 1.223 91 P CA 0.510 63.199 63.100 -0.685 0.000 0.796 91 P CB 0.001 30.972 31.700 -1.214 0.000 1.068 92 F N 0.163 120.000 119.950 -0.189 0.000 2.450 92 F HA 0.536 5.062 4.527 -0.001 0.000 0.328 92 F C 0.618 176.524 175.800 0.176 0.000 1.068 92 F CA -0.758 57.253 58.000 0.018 0.000 1.007 92 F CB 0.785 39.844 39.000 0.098 0.000 1.251 92 F HN -0.337 nan 8.300 nan 0.000 0.492 93 Q N 0.602 120.625 119.800 0.372 0.000 2.356 93 Q HA 0.357 4.697 4.340 -0.001 0.000 0.270 93 Q C -1.158 174.907 176.000 0.109 0.000 1.058 93 Q CA -1.001 54.938 55.803 0.226 0.000 0.802 93 Q CB 1.890 30.692 28.738 0.108 0.000 1.303 93 Q HN 0.366 nan 8.270 nan 0.000 0.444 94 K N 0.877 121.223 120.400 -0.090 0.000 2.484 94 K HA 0.278 4.597 4.320 -0.001 0.000 0.280 94 K C 0.836 177.325 176.600 -0.186 0.000 1.013 94 K CA 1.043 57.149 56.287 -0.301 0.000 1.029 94 K CB 0.098 32.331 32.500 -0.445 0.000 0.902 94 K HN 0.913 nan 8.250 nan 0.000 0.481 95 G N 2.120 110.820 108.800 -0.166 0.000 2.199 95 G HA2 -0.226 3.733 3.960 -0.001 0.000 0.254 95 G HA3 -0.226 3.733 3.960 -0.001 0.000 0.254 95 G C 0.045 174.912 174.900 -0.054 0.000 0.982 95 G CA -0.187 44.836 45.100 -0.128 0.000 0.632 95 G HN 0.411 nan 8.290 nan 0.000 0.529 96 M N 1.602 121.207 119.600 0.007 0.000 2.423 96 M HA 0.440 4.920 4.480 -0.001 0.000 0.335 96 M C -2.201 174.151 176.300 0.086 0.000 1.177 96 M CA -2.840 52.486 55.300 0.043 0.000 1.038 96 M CB 0.929 33.569 32.600 0.066 0.000 1.641 96 M HN -0.032 nan 8.290 nan 0.000 0.455 97 P HA 0.304 nan 4.420 nan 0.000 0.270 97 P C -1.234 176.116 177.300 0.084 0.000 1.223 97 P CA 0.069 63.132 63.100 -0.062 0.000 0.785 97 P CB 0.265 31.899 31.700 -0.110 0.000 0.923 98 F N -2.252 117.698 119.950 0.000 0.000 2.645 98 F HA 0.648 5.175 4.527 -0.000 0.000 0.310 98 F C -1.007 174.782 175.800 -0.018 0.000 1.102 98 F CA -1.457 56.575 58.000 0.054 0.000 0.952 98 F CB 1.667 40.834 39.000 0.278 0.000 1.326 98 F HN 0.260 nan 8.300 nan 0.000 0.456 99 E N 2.202 122.540 120.200 0.229 0.000 2.176 99 E HA 0.575 4.925 4.350 -0.001 0.000 0.267 99 E C -2.193 174.571 176.600 0.275 0.000 0.893 99 E CA -1.033 55.450 56.400 0.138 0.000 0.761 99 E CB 2.123 31.848 29.700 0.042 0.000 1.133 99 E HN 0.809 nan 8.360 nan 0.000 0.409 100 L N 6.084 127.478 121.223 0.285 0.000 2.372 100 L HA 0.461 4.801 4.340 -0.001 0.000 0.274 100 L C -1.654 175.184 176.870 -0.053 0.000 0.988 100 L CA -0.567 54.335 54.840 0.104 0.000 0.833 100 L CB 1.298 43.492 42.059 0.224 0.000 1.236 100 L HN 0.667 nan 8.230 nan 0.000 0.410 101 C N 5.615 124.808 119.300 -0.178 0.000 2.345 101 C HA 0.694 5.153 4.460 -0.001 0.000 0.323 101 C C -0.814 174.048 174.990 -0.213 0.000 1.276 101 C CA -0.669 58.301 59.018 -0.080 0.000 1.543 101 C CB -0.064 27.689 27.740 0.022 0.000 2.211 101 C HN 0.720 nan 8.230 nan 0.000 0.493 102 F N 6.258 126.276 119.950 0.113 0.000 2.402 102 F HA 0.547 5.074 4.527 -0.001 0.000 0.355 102 F C -0.020 175.883 175.800 0.171 0.000 1.123 102 F CA -0.643 57.447 58.000 0.150 0.000 1.021 102 F CB 1.379 40.470 39.000 0.152 0.000 1.160 102 F HN 0.455 nan 8.300 nan 0.000 0.451 103 L N 5.315 126.729 121.223 0.318 0.000 2.287 103 L HA 0.634 4.973 4.340 -0.001 0.000 0.287 103 L C -0.904 176.059 176.870 0.156 0.000 1.022 103 L CA -0.593 54.373 54.840 0.211 0.000 0.814 103 L CB 1.294 43.439 42.059 0.144 0.000 1.217 103 L HN 0.326 nan 8.230 nan 0.000 0.420 104 V N 6.114 126.046 119.914 0.030 0.000 2.389 104 V HA 0.349 4.468 4.120 -0.001 0.000 0.264 104 V C 0.295 176.256 176.094 -0.223 0.000 1.049 104 V CA -0.331 61.829 62.300 -0.235 0.000 0.932 104 V CB 0.330 31.947 31.823 -0.344 0.000 1.011 104 V HN 0.853 nan 8.190 nan 0.000 0.475 105 Q N 2.966 122.636 119.800 -0.215 0.000 2.333 105 Q HA 0.496 4.836 4.340 -0.001 0.000 0.266 105 Q C 0.871 176.794 176.000 -0.127 0.000 1.053 105 Q CA -1.045 54.675 55.803 -0.137 0.000 0.890 105 Q CB 1.646 30.345 28.738 -0.066 0.000 1.337 105 Q HN 0.475 nan 8.270 nan 0.000 0.474 106 R N 0.750 121.233 120.500 -0.029 0.000 2.094 106 R HA -0.191 4.148 4.340 -0.001 0.000 0.239 106 R C 2.029 178.468 176.300 0.232 0.000 1.137 106 R CA 2.717 58.875 56.100 0.096 0.000 0.943 106 R CB -0.349 29.998 30.300 0.079 0.000 0.850 106 R HN 0.725 nan 8.270 nan 0.000 0.433 107 S N -0.920 114.859 115.700 0.131 0.000 2.511 107 S HA 0.086 4.555 4.470 -0.001 0.000 0.214 107 S C -0.022 174.522 174.600 -0.094 0.000 0.997 107 S CA -0.086 58.187 58.200 0.122 0.000 0.908 107 S CB 0.042 63.265 63.200 0.038 0.000 0.803 107 S HN 0.443 nan 8.310 nan 0.000 0.504 108 E N -0.100 119.886 120.200 -0.358 0.000 2.423 108 E HA 0.389 4.739 4.350 -0.001 0.000 0.280 108 E C -1.732 174.470 176.600 -0.663 0.000 1.030 108 E CA -0.912 55.108 56.400 -0.633 0.000 0.812 108 E CB 0.187 29.759 29.700 -0.213 0.000 1.313 108 E HN 0.154 nan 8.360 nan 0.000 0.456 109 F N 0.873 120.558 119.950 -0.442 0.000 2.384 109 F HA 0.390 4.916 4.527 -0.001 0.000 0.338 109 F C 0.938 176.749 175.800 0.018 0.000 1.103 109 F CA -0.275 57.661 58.000 -0.106 0.000 1.157 109 F CB 1.104 40.088 39.000 -0.027 0.000 1.167 109 F HN 0.014 nan 8.300 nan 0.000 0.529 110 K N 2.440 123.015 120.400 0.293 0.000 2.244 110 K HA 0.614 4.933 4.320 -0.001 0.000 0.260 110 K C -1.379 175.364 176.600 0.239 0.000 0.951 110 K CA -0.807 55.665 56.287 0.308 0.000 0.826 110 K CB 2.513 35.196 32.500 0.304 0.000 1.108 110 K HN 0.306 nan 8.250 nan 0.000 0.433 111 V N 4.628 124.600 119.914 0.098 0.000 2.409 111 V HA 0.362 4.481 4.120 -0.001 0.000 0.291 111 V C -0.301 175.703 176.094 -0.151 0.000 1.020 111 V CA -0.848 61.379 62.300 -0.121 0.000 0.848 111 V CB 1.354 33.089 31.823 -0.148 0.000 0.990 111 V HN 0.675 nan 8.190 nan 0.000 0.430 112 M N 5.152 124.671 119.600 -0.135 0.000 2.404 112 M HA 0.654 5.134 4.480 -0.001 0.000 0.338 112 M C -0.721 175.496 176.300 -0.140 0.000 1.150 112 M CA -0.915 54.343 55.300 -0.070 0.000 1.016 112 M CB 1.562 34.170 32.600 0.013 0.000 1.672 112 M HN 0.286 nan 8.290 nan 0.000 0.448 113 V N 3.442 123.272 119.914 -0.140 0.000 2.487 113 V HA 0.345 4.464 4.120 -0.001 0.000 0.298 113 V C 0.087 176.103 176.094 -0.130 0.000 1.028 113 V CA -0.784 61.384 62.300 -0.221 0.000 0.860 113 V CB 1.596 33.065 31.823 -0.591 0.000 0.991 113 V HN 0.956 nan 8.190 nan 0.000 0.427 114 N N 4.805 123.479 118.700 -0.043 0.000 2.716 114 N HA -0.201 4.538 4.740 -0.001 0.000 0.250 114 N C 0.748 176.257 175.510 -0.001 0.000 1.033 114 N CA 1.075 54.120 53.050 -0.007 0.000 0.727 114 N CB -0.578 37.895 38.487 -0.024 0.000 0.950 114 N HN 0.884 nan 8.380 nan 0.000 0.541 115 K N -3.393 117.013 120.400 0.010 0.000 3.609 115 K HA -0.181 4.138 4.320 -0.001 0.000 0.277 115 K C -0.102 176.525 176.600 0.045 0.000 1.196 115 K CA 1.320 57.625 56.287 0.029 0.000 1.022 115 K CB -1.092 31.425 32.500 0.028 0.000 1.292 115 K HN 0.573 nan 8.250 nan 0.000 0.484 116 K N 0.587 121.009 120.400 0.037 0.000 2.182 116 K HA 0.332 4.651 4.320 -0.001 0.000 0.262 116 K C 0.035 176.708 176.600 0.121 0.000 0.957 116 K CA -0.838 55.498 56.287 0.081 0.000 0.842 116 K CB 0.857 33.393 32.500 0.060 0.000 1.099 116 K HN -0.046 nan 8.250 nan 0.000 0.438 117 F N 2.989 122.966 119.950 0.045 0.000 2.623 117 F HA -0.119 4.407 4.527 -0.001 0.000 0.383 117 F C 0.446 176.322 175.800 0.127 0.000 1.077 117 F CA 0.365 58.403 58.000 0.063 0.000 1.268 117 F CB 0.246 39.267 39.000 0.034 0.000 1.053 117 F HN 0.600 nan 8.300 nan 0.000 0.571 118 F N 5.660 125.087 119.950 -0.871 0.000 2.537 118 F HA 0.486 5.012 4.527 -0.000 0.000 0.275 118 F C -0.655 174.663 175.800 -0.803 0.000 0.947 118 F CA 0.444 58.077 58.000 -0.613 0.000 1.238 118 F CB 0.182 38.975 39.000 -0.343 0.000 1.071 118 F HN 0.224 nan 8.300 nan 0.000 0.749 119 V N 1.095 120.284 119.914 -1.207 0.000 3.048 119 V HA 0.344 4.464 4.120 -0.001 0.000 0.303 119 V C -1.360 174.539 176.094 -0.326 0.000 1.214 119 V CA -0.616 61.221 62.300 -0.772 0.000 0.984 119 V CB 2.123 33.657 31.823 -0.480 0.000 1.054 119 V HN 0.263 nan 8.190 nan 0.000 0.430 120 Q N 2.514 122.383 119.800 0.115 0.000 2.266 120 Q HA 0.595 4.934 4.340 -0.001 0.000 0.261 120 Q C -2.076 174.035 176.000 0.184 0.000 0.985 120 Q CA -0.592 55.363 55.803 0.254 0.000 0.873 120 Q CB 2.011 30.931 28.738 0.304 0.000 1.306 120 Q HN 0.724 nan 8.270 nan 0.000 0.447 121 Y N 2.514 122.785 120.300 -0.049 0.000 2.331 121 Y HA 0.232 4.782 4.550 -0.001 0.000 0.326 121 Y C -1.187 174.606 175.900 -0.178 0.000 1.020 121 Y CA -0.826 57.168 58.100 -0.175 0.000 1.136 121 Y CB 1.444 39.555 38.460 -0.581 0.000 1.157 121 Y HN 0.549 nan 8.280 nan 0.000 0.444 122 Q N 4.647 124.171 119.800 -0.460 0.000 2.337 122 Q HA 0.096 4.436 4.340 -0.001 0.000 0.270 122 Q C -0.289 175.513 176.000 -0.330 0.000 1.002 122 Q CA 0.114 55.707 55.803 -0.350 0.000 0.888 122 Q CB 0.378 28.971 28.738 -0.242 0.000 1.222 122 Q HN 0.640 nan 8.270 nan 0.000 0.400 123 H N 2.748 121.804 119.070 -0.024 0.000 3.004 123 H HA 0.022 4.577 4.556 -0.001 0.000 0.316 123 H C 0.895 176.255 175.328 0.052 0.000 1.014 123 H CA 0.652 56.760 56.048 0.099 0.000 1.454 123 H CB 0.672 30.514 29.762 0.134 0.000 1.472 123 H HN 0.485 nan 8.280 nan 0.000 0.571 124 R N 1.947 122.586 120.500 0.232 0.000 2.195 124 R HA 0.117 4.457 4.340 -0.001 0.000 0.197 124 R C 0.564 176.953 176.300 0.149 0.000 0.990 124 R CA 0.357 56.545 56.100 0.147 0.000 1.048 124 R CB 0.714 31.102 30.300 0.146 0.000 0.997 124 R HN 0.402 nan 8.270 nan 0.000 0.502 125 V N -1.275 118.752 119.914 0.189 0.000 3.046 125 V HA 0.572 4.692 4.120 -0.001 0.000 0.316 125 V C -2.742 173.392 176.094 0.066 0.000 1.104 125 V CA -3.155 59.212 62.300 0.111 0.000 1.006 125 V CB 1.759 33.646 31.823 0.105 0.000 1.058 125 V HN -0.149 nan 8.190 nan 0.000 0.440 126 P HA 0.180 nan 4.420 nan 0.000 0.267 126 P C -0.177 176.984 177.300 -0.232 0.000 1.209 126 P CA 0.159 63.138 63.100 -0.203 0.000 0.763 126 P CB -0.065 31.485 31.700 -0.250 0.000 0.816 127 Y N 2.333 122.521 120.300 -0.186 0.000 2.373 127 Y HA -0.193 4.356 4.550 -0.001 0.000 0.293 127 Y C 2.270 178.145 175.900 -0.042 0.000 1.129 127 Y CA 1.137 59.148 58.100 -0.150 0.000 1.226 127 Y CB -1.544 36.644 38.460 -0.453 0.000 1.000 127 Y HN 0.520 nan 8.280 nan 0.000 0.549 128 H N 0.655 119.548 119.070 -0.295 0.000 2.491 128 H HA -0.036 4.519 4.556 -0.001 0.000 0.290 128 H C 1.394 176.724 175.328 0.002 0.000 1.050 128 H CA 1.326 57.323 56.048 -0.085 0.000 1.309 128 H CB -0.551 29.093 29.762 -0.197 0.000 1.392 128 H HN 0.484 nan 8.280 nan 0.000 0.554 129 L N 1.484 122.412 121.223 -0.493 0.000 2.552 129 L HA 0.066 4.405 4.340 -0.001 0.000 0.227 129 L C 0.471 177.319 176.870 -0.037 0.000 1.146 129 L CA -0.159 54.514 54.840 -0.278 0.000 0.858 129 L CB 0.217 42.075 42.059 -0.334 0.000 0.969 129 L HN 0.008 nan 8.230 nan 0.000 0.451 130 V N 1.854 121.809 119.914 0.068 0.000 2.439 130 V HA 0.002 4.121 4.120 -0.001 0.000 0.271 130 V C 0.362 176.566 176.094 0.184 0.000 1.040 130 V CA 0.153 62.560 62.300 0.179 0.000 1.002 130 V CB 0.942 32.962 31.823 0.328 0.000 1.000 130 V HN 0.371 nan 8.190 nan 0.000 0.477 131 D N 1.549 122.040 120.400 0.151 0.000 2.540 131 D HA 0.146 4.785 4.640 -0.001 0.000 0.229 131 D C 0.166 176.550 176.300 0.141 0.000 1.250 131 D CA -0.124 53.958 54.000 0.136 0.000 0.817 131 D CB 0.723 41.578 40.800 0.093 0.000 1.060 131 D HN 0.458 nan 8.370 nan 0.000 0.508 132 T N 0.689 115.340 114.554 0.162 0.000 2.993 132 T HA 0.463 4.813 4.350 -0.001 0.000 0.312 132 T C -1.056 173.712 174.700 0.113 0.000 1.115 132 T CA -0.633 61.538 62.100 0.117 0.000 1.027 132 T CB 2.211 71.118 68.868 0.066 0.000 1.116 132 T HN 0.151 nan 8.240 nan 0.000 0.464 133 I N 2.293 122.911 120.570 0.079 0.000 2.474 133 I HA 0.789 4.959 4.170 -0.001 0.000 0.294 133 I C -0.938 175.134 176.117 -0.074 0.000 1.005 133 I CA -0.849 60.415 61.300 -0.060 0.000 1.113 133 I CB 0.963 38.974 38.000 0.018 0.000 1.289 133 I HN 0.794 nan 8.210 nan 0.000 0.436 134 A N 7.363 130.108 122.820 -0.124 0.000 2.335 134 A HA 0.727 5.047 4.320 -0.001 0.000 0.304 134 A C -1.484 176.085 177.584 -0.026 0.000 1.118 134 A CA -0.454 51.544 52.037 -0.066 0.000 0.757 134 A CB 1.443 20.414 19.000 -0.049 0.000 1.188 134 A HN 0.445 nan 8.150 nan 0.000 0.460 135 V N 2.513 122.466 119.914 0.065 0.000 2.495 135 V HA 0.796 4.915 4.120 -0.001 0.000 0.298 135 V C 0.172 176.315 176.094 0.083 0.000 1.031 135 V CA -0.067 62.279 62.300 0.077 0.000 0.871 135 V CB 1.395 33.277 31.823 0.099 0.000 0.988 135 V HN 1.229 nan 8.190 nan 0.000 0.432 136 S N 2.525 118.273 115.700 0.080 0.000 2.638 136 S HA 1.010 5.479 4.470 -0.001 0.000 0.274 136 S C -0.094 174.563 174.600 0.095 0.000 1.157 136 S CA 0.018 58.263 58.200 0.075 0.000 0.826 136 S CB 1.911 65.154 63.200 0.071 0.000 1.139 136 S HN 2.254 nan 8.310 nan 0.000 0.474 137 G N -0.378 108.468 108.800 0.076 0.000 2.512 137 G HA2 -0.158 3.801 3.960 -0.001 0.000 0.210 137 G HA3 -0.158 3.801 3.960 -0.001 0.000 0.210 137 G C -0.092 174.850 174.900 0.070 0.000 1.295 137 G CA -0.411 44.746 45.100 0.095 0.000 0.934 137 G HN 1.684 nan 8.290 nan 0.000 0.554 138 C N 1.922 121.288 119.300 0.109 0.000 3.305 138 C HA 0.566 5.025 4.460 -0.001 0.000 0.566 138 C C 0.951 175.927 174.990 -0.024 0.000 1.178 138 C CA 0.487 59.538 59.018 0.055 0.000 1.317 138 C CB -3.000 24.785 27.740 0.075 0.000 1.634 138 C HN 0.768 nan 8.230 nan 0.000 0.643 139 L N -0.688 120.463 121.223 -0.120 0.000 2.341 139 L HA 0.829 5.168 4.340 -0.001 0.000 0.254 139 L C -0.923 175.864 176.870 -0.139 0.000 1.040 139 L CA -0.898 53.816 54.840 -0.211 0.000 0.837 139 L CB 1.946 43.696 42.059 -0.516 0.000 1.425 139 L HN 0.248 nan 8.230 nan 0.000 0.414 140 K N 0.867 121.179 120.400 -0.147 0.000 2.400 140 K HA 0.855 5.175 4.320 -0.001 0.000 0.246 140 K C -1.712 174.759 176.600 -0.216 0.000 0.995 140 K CA -0.956 55.244 56.287 -0.145 0.000 0.840 140 K CB 2.597 35.026 32.500 -0.118 0.000 1.293 140 K HN 0.699 nan 8.250 nan 0.000 0.445 141 L N 1.304 122.402 121.223 -0.207 0.000 2.422 141 L HA 0.310 4.649 4.340 -0.001 0.000 0.264 141 L C 0.488 177.218 176.870 -0.233 0.000 0.984 141 L CA -0.727 53.948 54.840 -0.275 0.000 0.819 141 L CB 2.497 44.414 42.059 -0.237 0.000 1.330 141 L HN 1.084 nan 8.230 nan 0.000 0.410 142 S N 1.018 116.543 115.700 -0.291 0.000 2.499 142 S HA 0.255 4.725 4.470 -0.001 0.000 0.225 142 S C 0.042 174.631 174.600 -0.018 0.000 1.050 142 S CA -0.099 58.007 58.200 -0.158 0.000 0.928 142 S CB 0.166 63.277 63.200 -0.149 0.000 0.803 142 S HN 0.487 nan 8.310 nan 0.000 0.506 143 F N -0.487 119.386 119.950 -0.128 0.000 2.631 143 F HA 0.790 5.317 4.527 -0.001 0.000 0.308 143 F C -1.591 174.145 175.800 -0.106 0.000 1.097 143 F CA -1.661 56.280 58.000 -0.099 0.000 0.952 143 F CB 1.110 40.066 39.000 -0.074 0.000 1.307 143 F HN -0.141 nan 8.300 nan 0.000 0.450 144 I N 2.638 123.313 120.570 0.175 0.000 2.418 144 I HA 0.459 4.629 4.170 -0.001 0.000 0.287 144 I C -0.391 175.732 176.117 0.010 0.000 1.008 144 I CA -0.598 60.740 61.300 0.064 0.000 1.104 144 I CB 2.311 40.342 38.000 0.050 0.000 1.264 144 I HN 0.879 nan 8.210 nan 0.000 0.438 145 T N 2.078 116.608 114.554 -0.041 0.000 2.950 145 T HA 0.719 5.069 4.350 -0.001 0.000 0.288 145 T C -0.724 173.752 174.700 -0.374 0.000 1.035 145 T CA -0.645 61.394 62.100 -0.101 0.000 1.028 145 T CB 1.603 70.457 68.868 -0.023 0.000 1.109 145 T HN 0.181 nan 8.240 nan 0.000 0.514 146 F N 0.484 120.482 119.950 0.079 0.000 2.536 146 F HA 0.563 5.089 4.527 -0.001 0.000 0.322 146 F C 0.292 176.145 175.800 0.089 0.000 1.144 146 F CA -0.736 57.329 58.000 0.109 0.000 0.924 146 F CB 2.324 41.377 39.000 0.090 0.000 1.181 146 F HN 0.559 nan 8.300 nan 0.000 0.438 147 Q N 0.891 120.836 119.800 0.242 0.000 2.456 147 Q HA 0.645 4.984 4.340 -0.001 0.000 0.283 147 Q C -1.069 175.043 176.000 0.188 0.000 1.084 147 Q CA -1.116 54.796 55.803 0.183 0.000 0.801 147 Q CB 3.226 32.032 28.738 0.113 0.000 1.434 147 Q HN 0.593 nan 8.270 nan 0.000 0.419 148 T N -0.291 114.381 114.554 0.197 0.000 2.900 148 T HA 0.145 4.494 4.350 -0.001 0.000 0.295 148 T C 0.274 175.115 174.700 0.235 0.000 1.044 148 T CA -0.446 61.767 62.100 0.189 0.000 0.995 148 T CB 1.303 70.270 68.868 0.165 0.000 1.072 148 T HN 0.668 nan 8.240 nan 0.000 0.473 149 Q N 2.291 122.201 119.800 0.183 0.000 2.432 149 Q HA 0.057 4.396 4.340 -0.001 0.000 0.205 149 Q C -0.251 175.878 176.000 0.216 0.000 0.945 149 Q CA 0.296 56.222 55.803 0.205 0.000 0.924 149 Q CB -0.243 28.570 28.738 0.125 0.000 1.016 149 Q HN 0.409 nan 8.270 nan 0.000 0.503 150 N N 1.615 120.400 118.700 0.141 0.000 2.442 150 N HA 0.267 5.006 4.740 -0.001 0.000 0.265 150 N C -0.155 175.310 175.510 -0.074 0.000 1.138 150 N CA 0.142 53.220 53.050 0.047 0.000 0.956 150 N CB 0.141 38.647 38.487 0.031 0.000 1.067 150 N HN 0.245 nan 8.380 nan 0.000 0.474 151 F N 0.000 119.862 119.950 -0.146 0.000 2.286 151 F HA 0.000 4.527 4.527 -0.001 0.000 0.279 151 F CA 0.000 57.773 58.000 -0.378 0.000 1.383 151 F CB 0.000 38.864 39.000 -0.227 0.000 1.145 151 F HN 0.000 nan 8.300 nan 0.000 0.574