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 2rbn_1_A DATA FIRST_RESID 1 DATA SEQUENCE MNIFEMLRID EGLRLKIYKD TEGYYTIGIG HLLTKSPSLN AAKSELDKAI DATA SEQUENCE GRNCNGVITK DEAEKLFNQD VDAAVRGILR NAKLKPVYDS LDAVRRCAAI DATA SEQUENCE NQVFQMGETG VAGFTNSLRM LQQKRWDEAA VNLAKSRWYN QTPNRAKRVI DATA SEQUENCE TTFRTGTWDA YK VARS RESID RESNAME ATOMNAME SS_SHIFT SHIFT RC_SHIFT HM_SHIFT EF_SHIFT SIGMA FORMAT %4d %4s %4s %9.3f %9.3f %9.3f %9.3f %9.3f %9.3f 1 M HA 0.000 nan 4.480 nan 0.000 0.227 1 M C 0.000 175.785 176.300 -0.859 0.000 1.140 1 M CA 0.000 54.743 55.300 -0.928 0.000 0.988 1 M CB 0.000 31.498 32.600 -1.837 0.000 1.302 2 N N 0.081 118.372 118.700 -0.682 0.000 3.106 2 N HA 0.543 5.282 4.740 -0.001 0.000 0.253 2 N C 0.056 175.436 175.510 -0.217 0.000 1.506 2 N CA -0.851 52.034 53.050 -0.276 0.000 0.876 2 N CB 0.701 39.160 38.487 -0.046 0.000 1.452 2 N HN 0.437 nan 8.380 nan 0.000 0.542 3 I N -0.369 120.168 120.570 -0.056 0.000 2.264 3 I HA 0.034 4.203 4.170 -0.001 0.000 0.248 3 I C 1.048 177.006 176.117 -0.266 0.000 1.111 3 I CA 1.352 62.551 61.300 -0.167 0.000 1.382 3 I CB -0.517 37.334 38.000 -0.249 0.000 1.060 3 I HN 0.592 nan 8.210 nan 0.000 0.418 4 F N 0.914 120.789 119.950 -0.125 0.000 2.113 4 F HA -0.137 4.389 4.527 -0.001 0.000 0.297 4 F C 2.507 178.355 175.800 0.080 0.000 1.103 4 F CA 1.726 59.704 58.000 -0.036 0.000 1.248 4 F CB -0.750 38.203 39.000 -0.079 0.000 0.999 4 F HN 0.085 nan 8.300 nan 0.000 0.475 5 E N -0.115 120.148 120.200 0.106 0.000 2.110 5 E HA -0.258 4.092 4.350 -0.001 0.000 0.193 5 E C 2.214 178.758 176.600 -0.094 0.000 0.988 5 E CA 1.283 57.672 56.400 -0.019 0.000 0.804 5 E CB -0.278 29.337 29.700 -0.142 0.000 0.745 5 E HN 0.423 nan 8.360 nan 0.000 0.458 6 M N 0.652 120.115 119.600 -0.229 0.000 2.067 6 M HA -0.178 4.301 4.480 -0.001 0.000 0.260 6 M C 2.161 178.385 176.300 -0.127 0.000 1.069 6 M CA 1.512 56.600 55.300 -0.353 0.000 1.117 6 M CB -0.009 32.318 32.600 -0.455 0.000 1.334 6 M HN 0.124 nan 8.290 nan 0.000 0.407 7 L N -0.271 120.906 121.223 -0.077 0.000 2.141 7 L HA -0.189 4.150 4.340 -0.001 0.000 0.209 7 L C 2.600 179.421 176.870 -0.081 0.000 1.094 7 L CA 0.869 55.664 54.840 -0.075 0.000 0.763 7 L CB -0.568 41.391 42.059 -0.167 0.000 0.908 7 L HN 0.325 nan 8.230 nan 0.000 0.437 8 R N 0.929 121.415 120.500 -0.024 0.000 2.096 8 R HA -0.150 4.189 4.340 -0.001 0.000 0.235 8 R C 1.981 178.252 176.300 -0.049 0.000 1.127 8 R CA 1.685 57.717 56.100 -0.114 0.000 0.968 8 R CB -0.592 29.697 30.300 -0.019 0.000 0.861 8 R HN 0.274 nan 8.270 nan 0.000 0.440 9 I N 0.457 121.038 120.570 0.019 0.000 2.179 9 I HA -0.250 3.919 4.170 -0.001 0.000 0.242 9 I C 1.455 177.619 176.117 0.079 0.000 1.088 9 I CA 1.670 63.012 61.300 0.072 0.000 1.357 9 I CB -0.298 37.812 38.000 0.183 0.000 1.051 9 I HN 0.188 nan 8.210 nan 0.000 0.409 10 D N 0.241 120.710 120.400 0.113 0.000 2.183 10 D HA -0.113 4.526 4.640 -0.001 0.000 0.203 10 D C 2.036 178.381 176.300 0.076 0.000 0.969 10 D CA 1.001 55.075 54.000 0.122 0.000 0.842 10 D CB -0.032 40.877 40.800 0.181 0.000 0.957 10 D HN 0.344 nan 8.370 nan 0.000 0.484 11 E N -0.016 120.201 120.200 0.029 0.000 2.389 11 E HA 0.225 4.575 4.350 -0.001 0.000 0.199 11 E C 1.341 177.940 176.600 -0.001 0.000 0.978 11 E CA 0.403 56.832 56.400 0.049 0.000 0.912 11 E CB 0.842 30.569 29.700 0.044 0.000 0.907 11 E HN 0.174 nan 8.360 nan 0.000 0.494 12 G N 1.684 110.452 108.800 -0.055 0.000 2.750 12 G HA2 -0.227 3.733 3.960 -0.001 0.000 0.228 12 G HA3 -0.227 3.733 3.960 -0.001 0.000 0.228 12 G C -0.906 173.927 174.900 -0.113 0.000 1.367 12 G CA -0.098 44.949 45.100 -0.088 0.000 0.871 12 G HN 0.185 nan 8.290 nan 0.000 0.560 13 L N -0.059 121.095 121.223 -0.114 0.000 2.482 13 L HA 0.849 5.188 4.340 -0.001 0.000 0.269 13 L C -0.150 176.661 176.870 -0.098 0.000 0.967 13 L CA -0.623 54.163 54.840 -0.089 0.000 0.851 13 L CB 1.628 43.644 42.059 -0.072 0.000 1.242 13 L HN 0.805 nan 8.230 nan 0.000 0.404 14 R N 5.306 125.763 120.500 -0.071 0.000 2.575 14 R HA 0.507 4.846 4.340 -0.001 0.000 0.293 14 R C 0.026 176.373 176.300 0.078 0.000 0.983 14 R CA -0.724 55.336 56.100 -0.068 0.000 0.887 14 R CB 1.990 32.103 30.300 -0.312 0.000 1.184 14 R HN 0.701 nan 8.270 nan 0.000 0.445 15 L N 1.384 122.642 121.223 0.058 0.000 2.567 15 L HA 0.201 4.541 4.340 -0.001 0.000 0.225 15 L C 0.201 177.125 176.870 0.091 0.000 1.119 15 L CA 0.746 55.629 54.840 0.071 0.000 0.871 15 L CB -0.019 42.063 42.059 0.038 0.000 1.036 15 L HN 0.343 nan 8.230 nan 0.000 0.459 16 K N 0.596 121.067 120.400 0.118 0.000 2.203 16 K HA 0.474 4.794 4.320 -0.001 0.000 0.251 16 K C -0.314 176.412 176.600 0.210 0.000 0.944 16 K CA -0.930 55.431 56.287 0.123 0.000 0.829 16 K CB 2.591 35.146 32.500 0.092 0.000 1.125 16 K HN -0.108 nan 8.250 nan 0.000 0.430 17 I N 3.436 124.094 120.570 0.147 0.000 2.826 17 I HA -0.139 4.030 4.170 -0.001 0.000 0.295 17 I C -0.142 176.131 176.117 0.260 0.000 1.213 17 I CA 0.550 61.937 61.300 0.145 0.000 1.436 17 I CB -0.406 37.613 38.000 0.031 0.000 1.348 17 I HN 0.556 nan 8.210 nan 0.000 0.570 18 Y N 4.319 124.716 120.300 0.161 0.000 2.638 18 Y HA 0.658 5.207 4.550 -0.001 0.000 0.339 18 Y C -1.006 174.999 175.900 0.174 0.000 1.084 18 Y CA -1.584 56.606 58.100 0.150 0.000 1.068 18 Y CB 0.938 39.451 38.460 0.089 0.000 1.294 18 Y HN 0.250 nan 8.280 nan 0.000 0.480 19 K N 2.278 122.791 120.400 0.187 0.000 2.183 19 K HA 0.191 4.510 4.320 -0.001 0.000 0.274 19 K C -0.823 175.836 176.600 0.099 0.000 1.009 19 K CA -0.823 55.462 56.287 -0.004 0.000 0.888 19 K CB 0.954 33.402 32.500 -0.088 0.000 1.078 19 K HN 0.820 nan 8.250 nan 0.000 0.459 20 D N 0.641 121.035 120.400 -0.010 0.000 2.356 20 D HA -0.088 4.551 4.640 -0.001 0.000 0.258 20 D C 0.943 177.268 176.300 0.041 0.000 1.279 20 D CA -0.156 53.902 54.000 0.096 0.000 1.016 20 D CB 0.098 40.942 40.800 0.073 0.000 1.107 20 D HN 0.384 nan 8.370 nan 0.000 0.544 21 T N -1.735 112.853 114.554 0.057 0.000 3.007 21 T HA -0.086 4.264 4.350 -0.001 0.000 0.270 21 T C 0.901 175.560 174.700 -0.069 0.000 1.107 21 T CA 0.797 62.903 62.100 0.011 0.000 1.118 21 T CB -0.214 68.677 68.868 0.039 0.000 0.889 21 T HN 0.309 nan 8.240 nan 0.000 0.506 22 E N -0.001 120.114 120.200 -0.141 0.000 2.474 22 E HA 0.235 4.585 4.350 -0.001 0.000 0.195 22 E C 1.441 177.663 176.600 -0.631 0.000 1.039 22 E CA 0.508 56.703 56.400 -0.342 0.000 0.881 22 E CB 0.293 29.793 29.700 -0.335 0.000 0.970 22 E HN 0.575 nan 8.360 nan 0.000 0.486 23 G N 1.159 109.704 108.800 -0.425 0.000 2.132 23 G HA2 -0.284 3.676 3.960 -0.001 0.000 0.234 23 G HA3 -0.284 3.676 3.960 -0.001 0.000 0.234 23 G C -0.142 174.496 174.900 -0.437 0.000 0.989 23 G CA -0.063 44.795 45.100 -0.403 0.000 0.676 23 G HN 0.295 nan 8.290 nan 0.000 0.522 24 Y N -0.497 119.690 120.300 -0.189 0.000 2.342 24 Y HA 0.561 5.111 4.550 -0.001 0.000 0.334 24 Y C 0.967 176.723 175.900 -0.241 0.000 1.067 24 Y CA -1.481 56.482 58.100 -0.228 0.000 1.128 24 Y CB 0.890 39.276 38.460 -0.123 0.000 1.200 24 Y HN 0.176 nan 8.280 nan 0.000 0.464 25 Y N 2.019 122.365 120.300 0.077 0.000 2.717 25 Y HA 0.112 4.661 4.550 -0.001 0.000 0.330 25 Y C 0.519 176.337 175.900 -0.137 0.000 1.217 25 Y CA 0.473 58.544 58.100 -0.049 0.000 1.506 25 Y CB 0.394 38.843 38.460 -0.018 0.000 1.268 25 Y HN 0.531 nan 8.280 nan 0.000 0.561 26 T N 4.668 119.133 114.554 -0.149 0.000 2.868 26 T HA 0.638 4.987 4.350 -0.001 0.000 0.306 26 T C -1.300 173.145 174.700 -0.425 0.000 1.224 26 T CA -0.718 61.164 62.100 -0.363 0.000 1.012 26 T CB 2.008 70.497 68.868 -0.632 0.000 1.221 26 T HN 0.541 nan 8.240 nan 0.000 0.499 27 I N -0.171 120.337 120.570 -0.102 0.000 3.102 27 I HA 0.600 4.769 4.170 -0.001 0.000 0.310 27 I C 0.583 176.887 176.117 0.310 0.000 1.246 27 I CA 0.328 61.726 61.300 0.163 0.000 0.979 27 I CB 1.696 39.779 38.000 0.138 0.000 1.267 27 I HN 0.927 nan 8.210 nan 0.000 0.451 28 G N 4.512 113.505 108.800 0.322 0.000 2.531 28 G HA2 -0.271 3.688 3.960 -0.001 0.000 0.274 28 G HA3 -0.271 3.688 3.960 -0.001 0.000 0.274 28 G C -0.078 174.934 174.900 0.187 0.000 1.159 28 G CA 0.262 45.483 45.100 0.202 0.000 0.969 28 G HN 0.717 nan 8.290 nan 0.000 0.554 29 I N 2.826 123.451 120.570 0.092 0.000 2.373 29 I HA 0.458 4.627 4.170 -0.001 0.000 0.287 29 I C 1.444 177.666 176.117 0.174 0.000 1.124 29 I CA 0.723 61.976 61.300 -0.079 0.000 1.273 29 I CB -0.015 37.585 38.000 -0.667 0.000 1.578 29 I HN 1.796 nan 8.210 nan 0.000 0.572 30 G N 2.499 111.493 108.800 0.324 0.000 2.221 30 G HA2 -0.340 3.619 3.960 -0.001 0.000 0.265 30 G HA3 -0.340 3.619 3.960 -0.001 0.000 0.265 30 G C 0.116 175.188 174.900 0.286 0.000 1.041 30 G CA -0.011 45.321 45.100 0.386 0.000 0.807 30 G HN 0.749 nan 8.290 nan 0.000 0.502 31 H N -0.336 118.830 119.070 0.159 0.000 2.911 31 H HA 0.518 5.073 4.556 -0.001 0.000 0.273 31 H C 0.692 176.011 175.328 -0.015 0.000 1.157 31 H CA -0.831 55.256 56.048 0.065 0.000 1.402 31 H CB 0.407 30.225 29.762 0.094 0.000 1.463 31 H HN 0.366 nan 8.280 nan 0.000 0.475 32 L N 5.667 126.636 121.223 -0.423 0.000 2.462 32 L HA 0.047 4.386 4.340 -0.001 0.000 0.272 32 L C -0.097 176.573 176.870 -0.333 0.000 1.166 32 L CA 0.514 55.173 54.840 -0.302 0.000 0.880 32 L CB 0.251 42.155 42.059 -0.258 0.000 1.142 32 L HN 0.865 nan 8.230 nan 0.000 0.473 33 L N 3.105 124.266 121.223 -0.105 0.000 2.200 33 L HA 0.250 4.589 4.340 -0.001 0.000 0.200 33 L C 0.822 177.672 176.870 -0.033 0.000 1.072 33 L CA 0.795 55.628 54.840 -0.011 0.000 0.787 33 L CB -0.052 42.046 42.059 0.064 0.000 0.957 33 L HN 0.813 nan 8.230 nan 0.000 0.459 34 T N -2.034 112.502 114.554 -0.029 0.000 2.831 34 T HA 0.171 4.520 4.350 -0.001 0.000 0.333 34 T C -0.554 174.073 174.700 -0.122 0.000 1.684 34 T CA -0.657 61.408 62.100 -0.059 0.000 1.049 34 T CB 1.357 70.232 68.868 0.012 0.000 1.518 34 T HN -0.016 nan 8.240 nan 0.000 0.491 35 K N 0.999 121.243 120.400 -0.260 0.000 2.404 35 K HA 0.204 4.524 4.320 -0.001 0.000 0.194 35 K C 0.858 177.402 176.600 -0.092 0.000 1.023 35 K CA -0.084 55.919 56.287 -0.473 0.000 1.094 35 K CB 0.350 32.401 32.500 -0.748 0.000 0.841 35 K HN 0.450 nan 8.250 nan 0.000 0.523 36 S N 2.377 118.078 115.700 0.002 0.000 2.549 36 S HA 0.068 4.538 4.470 -0.001 0.000 0.286 36 S C -1.481 173.222 174.600 0.171 0.000 1.314 36 S CA -1.321 56.925 58.200 0.077 0.000 1.062 36 S CB 0.689 63.931 63.200 0.070 0.000 0.865 36 S HN 0.050 nan 8.310 nan 0.000 0.498 37 P HA 0.054 nan 4.420 nan 0.000 0.245 37 P C 0.095 177.572 177.300 0.295 0.000 1.212 37 P CA 0.144 63.346 63.100 0.170 0.000 0.774 37 P CB 0.001 31.758 31.700 0.095 0.000 0.999 38 S N 0.546 116.383 115.700 0.228 0.000 2.416 38 S HA 0.175 4.645 4.470 -0.001 0.000 0.287 38 S C 1.105 175.750 174.600 0.075 0.000 1.139 38 S CA -0.714 57.573 58.200 0.145 0.000 1.058 38 S CB -0.041 63.200 63.200 0.068 0.000 0.967 38 S HN -0.125 nan 8.310 nan 0.000 0.495 39 L N 6.266 127.456 121.223 -0.054 0.000 2.079 39 L HA -0.055 4.284 4.340 -0.001 0.000 0.210 39 L C 1.828 178.539 176.870 -0.265 0.000 1.081 39 L CA 1.889 56.462 54.840 -0.445 0.000 0.752 39 L CB -0.754 41.096 42.059 -0.348 0.000 0.896 39 L HN 0.637 nan 8.230 nan 0.000 0.433 40 N N 0.130 118.759 118.700 -0.119 0.000 2.166 40 N HA -0.130 4.610 4.740 -0.001 0.000 0.186 40 N C 1.834 177.306 175.510 -0.064 0.000 1.019 40 N CA 1.476 54.479 53.050 -0.078 0.000 0.856 40 N CB -0.411 38.052 38.487 -0.039 0.000 0.993 40 N HN 0.542 nan 8.380 nan 0.000 0.426 41 A N 0.884 123.678 122.820 -0.044 0.000 1.930 41 A HA 0.068 4.387 4.320 -0.001 0.000 0.217 41 A C 2.362 179.928 177.584 -0.031 0.000 1.175 41 A CA 1.751 53.776 52.037 -0.019 0.000 0.627 41 A CB -0.721 18.287 19.000 0.013 0.000 0.815 41 A HN 0.303 nan 8.150 nan 0.000 0.443 42 A N -0.090 122.686 122.820 -0.072 0.000 1.902 42 A HA -0.156 4.163 4.320 -0.001 0.000 0.217 42 A C 2.106 179.641 177.584 -0.083 0.000 1.181 42 A CA 1.807 53.794 52.037 -0.083 0.000 0.623 42 A CB -0.419 18.438 19.000 -0.239 0.000 0.818 42 A HN 0.534 nan 8.150 nan 0.000 0.443 43 K N -0.101 120.231 120.400 -0.114 0.000 2.097 43 K HA -0.075 4.245 4.320 -0.001 0.000 0.206 43 K C 2.381 178.958 176.600 -0.038 0.000 1.049 43 K CA 1.423 57.665 56.287 -0.075 0.000 0.933 43 K CB -0.184 32.268 32.500 -0.081 0.000 0.717 43 K HN 0.426 nan 8.250 nan 0.000 0.442 44 S N 1.149 116.829 115.700 -0.034 0.000 2.348 44 S HA -0.137 4.332 4.470 -0.001 0.000 0.221 44 S C 1.727 176.323 174.600 -0.006 0.000 1.033 44 S CA 1.192 59.382 58.200 -0.017 0.000 1.010 44 S CB -0.159 63.032 63.200 -0.015 0.000 0.891 44 S HN 0.268 nan 8.310 nan 0.000 0.442 45 E N 0.972 121.172 120.200 -0.000 0.000 2.085 45 E HA -0.117 4.232 4.350 -0.001 0.000 0.194 45 E C 2.113 178.733 176.600 0.033 0.000 0.994 45 E CA 0.610 57.022 56.400 0.020 0.000 0.801 45 E CB -0.568 29.148 29.700 0.027 0.000 0.743 45 E HN 0.343 nan 8.360 nan 0.000 0.453 46 L N 1.936 123.173 121.223 0.023 0.000 1.994 46 L HA -0.183 4.157 4.340 -0.001 0.000 0.208 46 L C 1.530 178.402 176.870 0.003 0.000 1.071 46 L CA 1.998 56.850 54.840 0.020 0.000 0.745 46 L CB -0.596 41.468 42.059 0.009 0.000 0.892 46 L HN -0.089 nan 8.230 nan 0.000 0.431 47 D N -0.391 120.008 120.400 -0.002 0.000 2.144 47 D HA -0.231 4.408 4.640 -0.001 0.000 0.199 47 D C 2.144 178.442 176.300 -0.003 0.000 0.984 47 D CA 1.461 55.458 54.000 -0.005 0.000 0.834 47 D CB -0.110 40.686 40.800 -0.007 0.000 0.955 47 D HN 0.424 nan 8.370 nan 0.000 0.465 48 K N 0.582 120.983 120.400 0.002 0.000 2.057 48 K HA -0.057 4.262 4.320 -0.001 0.000 0.206 48 K C 1.963 178.565 176.600 0.005 0.000 1.050 48 K CA 1.251 57.541 56.287 0.005 0.000 0.935 48 K CB -0.019 32.486 32.500 0.009 0.000 0.715 48 K HN 0.032 nan 8.250 nan 0.000 0.439 49 A N 0.963 123.787 122.820 0.006 0.000 1.930 49 A HA -0.071 4.249 4.320 -0.001 0.000 0.217 49 A C 1.933 179.498 177.584 -0.032 0.000 1.175 49 A CA 1.128 53.158 52.037 -0.012 0.000 0.627 49 A CB -0.278 18.704 19.000 -0.030 0.000 0.815 49 A HN 0.305 nan 8.150 nan 0.000 0.443 50 I N -1.683 118.871 120.570 -0.027 0.000 3.035 50 I HA 0.122 4.291 4.170 -0.001 0.000 0.271 50 I C 1.788 177.897 176.117 -0.012 0.000 1.190 50 I CA 1.378 62.664 61.300 -0.024 0.000 1.472 50 I CB -1.343 36.645 38.000 -0.020 0.000 1.116 50 I HN 0.513 nan 8.210 nan 0.000 0.443 51 G N 2.819 111.614 108.800 -0.008 0.000 2.132 51 G HA2 -0.251 3.708 3.960 -0.001 0.000 0.228 51 G HA3 -0.251 3.708 3.960 -0.001 0.000 0.228 51 G C 0.324 175.221 174.900 -0.004 0.000 1.000 51 G CA 0.420 45.517 45.100 -0.005 0.000 0.693 51 G HN 0.598 nan 8.290 nan 0.000 0.515 52 R N -1.766 118.731 120.500 -0.005 0.000 2.752 52 R HA 0.477 4.817 4.340 -0.001 0.000 0.271 52 R C -0.806 175.492 176.300 -0.005 0.000 1.026 52 R CA -0.944 55.154 56.100 -0.004 0.000 0.901 52 R CB 0.401 30.699 30.300 -0.003 0.000 1.243 52 R HN 0.073 nan 8.270 nan 0.000 0.463 53 N N 0.242 118.940 118.700 -0.004 0.000 2.399 53 N HA 0.131 4.871 4.740 -0.001 0.000 0.259 53 N C -0.136 175.371 175.510 -0.005 0.000 1.160 53 N CA -0.513 52.534 53.050 -0.006 0.000 0.946 53 N CB 0.709 39.193 38.487 -0.006 0.000 1.156 53 N HN 0.421 nan 8.380 nan 0.000 0.489 54 C N 1.407 120.704 119.300 -0.006 0.000 2.634 54 C HA 0.137 4.596 4.460 -0.001 0.000 0.268 54 C C 1.253 176.241 174.990 -0.004 0.000 1.322 54 C CA -0.372 58.644 59.018 -0.003 0.000 1.737 54 C CB -1.424 26.315 27.740 -0.001 0.000 1.976 54 C HN 0.875 nan 8.230 nan 0.000 0.547 55 N N 0.518 119.213 118.700 -0.009 0.000 2.707 55 N HA -0.149 4.590 4.740 -0.001 0.000 0.253 55 N C 0.825 176.328 175.510 -0.012 0.000 0.998 55 N CA 1.309 54.351 53.050 -0.013 0.000 0.751 55 N CB -1.185 37.297 38.487 -0.009 0.000 0.920 55 N HN 0.868 nan 8.380 nan 0.000 0.539 56 G N -2.650 106.141 108.800 -0.014 0.000 2.159 56 G HA2 -0.226 3.733 3.960 -0.001 0.000 0.256 56 G HA3 -0.226 3.733 3.960 -0.001 0.000 0.256 56 G C -0.115 174.795 174.900 0.017 0.000 0.977 56 G CA 0.360 45.454 45.100 -0.009 0.000 0.652 56 G HN 0.891 nan 8.290 nan 0.000 0.531 57 V N 1.575 121.499 119.914 0.017 0.000 2.760 57 V HA 0.799 4.918 4.120 -0.001 0.000 0.309 57 V C 0.392 176.500 176.094 0.023 0.000 1.077 57 V CA -0.438 61.878 62.300 0.027 0.000 0.910 57 V CB 1.992 33.828 31.823 0.022 0.000 1.008 57 V HN 0.778 nan 8.190 nan 0.000 0.424 58 I N 0.594 121.182 120.570 0.031 0.000 3.206 58 I HA 0.894 5.064 4.170 -0.001 0.000 0.313 58 I C 0.211 176.342 176.117 0.024 0.000 1.103 58 I CA -0.656 60.658 61.300 0.024 0.000 0.985 58 I CB 2.560 40.575 38.000 0.025 0.000 1.240 58 I HN 0.666 nan 8.210 nan 0.000 0.464 59 T N -1.148 113.417 114.554 0.019 0.000 2.881 59 T HA 0.299 4.648 4.350 -0.001 0.000 0.278 59 T C 0.766 175.479 174.700 0.022 0.000 0.982 59 T CA -0.482 61.629 62.100 0.017 0.000 0.989 59 T CB 1.808 70.683 68.868 0.012 0.000 1.058 59 T HN 0.897 nan 8.240 nan 0.000 0.529 60 K N 0.148 120.559 120.400 0.019 0.000 2.063 60 K HA -0.175 4.144 4.320 -0.001 0.000 0.208 60 K C 1.478 178.097 176.600 0.031 0.000 1.048 60 K CA 1.874 58.175 56.287 0.023 0.000 0.928 60 K CB -0.352 32.157 32.500 0.014 0.000 0.713 60 K HN 0.611 nan 8.250 nan 0.000 0.442 61 D N 0.739 121.153 120.400 0.023 0.000 2.123 61 D HA -0.159 4.480 4.640 -0.001 0.000 0.196 61 D C 1.711 178.031 176.300 0.033 0.000 0.992 61 D CA 1.311 55.326 54.000 0.024 0.000 0.833 61 D CB -0.082 40.726 40.800 0.013 0.000 0.954 61 D HN 0.382 nan 8.370 nan 0.000 0.455 62 E N 0.370 120.585 120.200 0.026 0.000 2.077 62 E HA -0.103 4.246 4.350 -0.001 0.000 0.193 62 E C 2.110 178.731 176.600 0.036 0.000 0.989 62 E CA 0.969 57.382 56.400 0.022 0.000 0.800 62 E CB -0.061 29.645 29.700 0.010 0.000 0.746 62 E HN 0.206 nan 8.360 nan 0.000 0.452 63 A N 1.426 124.276 122.820 0.050 0.000 1.902 63 A HA -0.257 4.062 4.320 -0.001 0.000 0.217 63 A C 1.920 179.589 177.584 0.141 0.000 1.181 63 A CA 1.601 53.684 52.037 0.077 0.000 0.623 63 A CB -0.428 18.611 19.000 0.065 0.000 0.818 63 A HN 0.168 nan 8.150 nan 0.000 0.443 64 E N -0.638 119.646 120.200 0.139 0.000 2.150 64 E HA -0.176 4.173 4.350 -0.001 0.000 0.193 64 E C 2.065 178.791 176.600 0.210 0.000 0.985 64 E CA 1.213 57.746 56.400 0.222 0.000 0.814 64 E CB -0.091 29.694 29.700 0.143 0.000 0.752 64 E HN 0.670 nan 8.360 nan 0.000 0.466 65 K N 1.067 121.539 120.400 0.120 0.000 2.026 65 K HA -0.136 4.184 4.320 -0.001 0.000 0.208 65 K C 2.108 178.775 176.600 0.112 0.000 1.048 65 K CA 0.924 57.264 56.287 0.088 0.000 0.929 65 K CB -0.032 32.493 32.500 0.041 0.000 0.713 65 K HN 0.069 nan 8.250 nan 0.000 0.439 66 L N 0.262 121.540 121.223 0.093 0.000 2.042 66 L HA -0.190 4.149 4.340 -0.001 0.000 0.210 66 L C 2.486 179.524 176.870 0.281 0.000 1.076 66 L CA 1.012 55.893 54.840 0.069 0.000 0.749 66 L CB -0.555 41.422 42.059 -0.137 0.000 0.893 66 L HN 0.227 nan 8.230 nan 0.000 0.432 67 F N 1.552 121.608 119.950 0.177 0.000 2.102 67 F HA -0.211 4.316 4.527 -0.001 0.000 0.298 67 F C 2.446 178.434 175.800 0.313 0.000 1.105 67 F CA 1.424 59.592 58.000 0.279 0.000 1.239 67 F CB -0.565 38.586 39.000 0.251 0.000 0.991 67 F HN 0.116 nan 8.300 nan 0.000 0.474 68 N N 0.542 119.390 118.700 0.246 0.000 2.069 68 N HA -0.207 4.533 4.740 -0.001 0.000 0.191 68 N C 1.886 177.476 175.510 0.134 0.000 1.031 68 N CA 1.720 54.883 53.050 0.188 0.000 0.852 68 N CB -0.632 37.926 38.487 0.118 0.000 1.018 68 N HN 0.512 nan 8.380 nan 0.000 0.423 69 Q N 0.334 120.214 119.800 0.134 0.000 2.084 69 Q HA -0.123 4.216 4.340 -0.001 0.000 0.202 69 Q C 1.160 177.232 176.000 0.120 0.000 0.978 69 Q CA 1.175 57.041 55.803 0.106 0.000 0.844 69 Q CB -0.044 28.750 28.738 0.092 0.000 0.898 69 Q HN 0.357 nan 8.270 nan 0.000 0.426 70 D N -0.084 120.435 120.400 0.199 0.000 2.117 70 D HA -0.110 4.530 4.640 -0.001 0.000 0.198 70 D C 2.012 178.436 176.300 0.206 0.000 0.982 70 D CA 0.851 54.978 54.000 0.212 0.000 0.828 70 D CB -0.152 40.862 40.800 0.356 0.000 0.967 70 D HN 0.040 nan 8.370 nan 0.000 0.464 71 V N 1.206 121.210 119.914 0.151 0.000 2.295 71 V HA -0.223 3.896 4.120 -0.001 0.000 0.246 71 V C 2.174 178.245 176.094 -0.039 0.000 1.049 71 V CA 1.755 64.028 62.300 -0.044 0.000 1.024 71 V CB -0.418 31.059 31.823 -0.575 0.000 0.648 71 V HN 0.084 nan 8.190 nan 0.000 0.447 72 D N 0.353 120.749 120.400 -0.006 0.000 2.104 72 D HA -0.165 4.474 4.640 -0.001 0.000 0.194 72 D C 2.157 178.455 176.300 -0.003 0.000 0.994 72 D CA 1.789 55.794 54.000 0.008 0.000 0.830 72 D CB -0.187 40.635 40.800 0.037 0.000 0.959 72 D HN 0.366 nan 8.370 nan 0.000 0.452 73 A N 0.484 123.311 122.820 0.011 0.000 1.933 73 A HA 0.021 4.340 4.320 -0.001 0.000 0.218 73 A C 2.367 179.933 177.584 -0.030 0.000 1.175 73 A CA 2.319 54.352 52.037 -0.007 0.000 0.628 73 A CB -0.913 18.087 19.000 0.000 0.000 0.814 73 A HN 0.307 nan 8.150 nan 0.000 0.444 74 A N -0.431 122.380 122.820 -0.015 0.000 1.883 74 A HA -0.036 4.283 4.320 -0.001 0.000 0.217 74 A C 2.242 179.776 177.584 -0.083 0.000 1.186 74 A CA 1.930 53.951 52.037 -0.027 0.000 0.624 74 A CB -1.010 18.028 19.000 0.063 0.000 0.822 74 A HN 0.416 nan 8.150 nan 0.000 0.444 75 V N 0.222 120.079 119.914 -0.094 0.000 2.295 75 V HA -0.235 3.885 4.120 -0.001 0.000 0.246 75 V C 2.715 178.702 176.094 -0.179 0.000 1.049 75 V CA 2.031 64.225 62.300 -0.177 0.000 1.024 75 V CB -0.854 30.903 31.823 -0.110 0.000 0.648 75 V HN 0.440 nan 8.190 nan 0.000 0.447 76 R N 0.675 121.115 120.500 -0.099 0.000 2.096 76 R HA -0.090 4.250 4.340 -0.001 0.000 0.235 76 R C 2.431 178.678 176.300 -0.088 0.000 1.127 76 R CA 1.478 57.531 56.100 -0.078 0.000 0.968 76 R CB -1.473 28.802 30.300 -0.042 0.000 0.861 76 R HN 0.581 nan 8.270 nan 0.000 0.440 77 G N 1.177 109.923 108.800 -0.089 0.000 2.421 77 G HA2 -0.216 3.744 3.960 -0.001 0.000 0.216 77 G HA3 -0.216 3.744 3.960 -0.001 0.000 0.216 77 G C 1.654 176.489 174.900 -0.108 0.000 1.171 77 G CA 0.579 45.628 45.100 -0.085 0.000 0.775 77 G HN 0.235 nan 8.290 nan 0.000 0.543 78 I N 0.570 121.042 120.570 -0.163 0.000 2.151 78 I HA -0.205 3.965 4.170 -0.001 0.000 0.243 78 I C 2.663 178.671 176.117 -0.182 0.000 1.080 78 I CA 0.931 62.105 61.300 -0.210 0.000 1.339 78 I CB -0.190 37.569 38.000 -0.401 0.000 1.039 78 I HN 0.129 nan 8.210 nan 0.000 0.409 79 L N -0.100 121.007 121.223 -0.195 0.000 2.275 79 L HA -0.142 4.197 4.340 -0.001 0.000 0.215 79 L C 2.344 179.181 176.870 -0.055 0.000 1.119 79 L CA 1.089 55.864 54.840 -0.109 0.000 0.790 79 L CB -0.480 41.525 42.059 -0.089 0.000 0.919 79 L HN 0.207 nan 8.230 nan 0.000 0.443 80 R N -0.633 119.832 120.500 -0.058 0.000 2.300 80 R HA 0.056 4.395 4.340 -0.001 0.000 0.199 80 R C 0.624 176.906 176.300 -0.031 0.000 0.920 80 R CA -0.151 55.927 56.100 -0.036 0.000 1.046 80 R CB -0.026 30.253 30.300 -0.035 0.000 0.984 80 R HN 0.195 nan 8.270 nan 0.000 0.493 81 N N 0.911 119.588 118.700 -0.038 0.000 2.414 81 N HA 0.090 4.829 4.740 -0.001 0.000 0.256 81 N C 0.471 175.974 175.510 -0.012 0.000 1.029 81 N CA 0.044 53.077 53.050 -0.028 0.000 0.948 81 N CB 1.656 40.121 38.487 -0.037 0.000 1.102 81 N HN 0.045 nan 8.380 nan 0.000 0.496 82 A N 4.750 127.567 122.820 -0.006 0.000 2.019 82 A HA -0.132 4.187 4.320 -0.001 0.000 0.219 82 A C 1.938 179.527 177.584 0.009 0.000 1.164 82 A CA 1.340 53.378 52.037 0.003 0.000 0.644 82 A CB -0.042 18.959 19.000 0.002 0.000 0.805 82 A HN 0.765 nan 8.150 nan 0.000 0.449 83 K N -0.707 119.697 120.400 0.008 0.000 2.137 83 K HA 0.169 4.489 4.320 -0.001 0.000 0.202 83 K C 1.719 178.332 176.600 0.022 0.000 1.052 83 K CA 0.931 57.227 56.287 0.014 0.000 0.961 83 K CB -0.175 32.333 32.500 0.013 0.000 0.741 83 K HN 0.441 nan 8.250 nan 0.000 0.452 84 L N 0.914 122.146 121.223 0.016 0.000 2.162 84 L HA -0.025 4.314 4.340 -0.001 0.000 0.205 84 L C 2.541 179.452 176.870 0.068 0.000 1.086 84 L CA 0.727 55.585 54.840 0.030 0.000 0.778 84 L CB -0.306 41.748 42.059 -0.008 0.000 0.928 84 L HN 0.114 nan 8.230 nan 0.000 0.446 85 K N 0.870 121.296 120.400 0.044 0.000 2.020 85 K HA -0.179 4.140 4.320 -0.001 0.000 0.212 85 K C -0.498 176.176 176.600 0.124 0.000 1.050 85 K CA 1.847 58.181 56.287 0.078 0.000 0.929 85 K CB -0.850 31.674 32.500 0.039 0.000 0.714 85 K HN 0.169 nan 8.250 nan 0.000 0.443 86 P HA -0.119 nan 4.420 nan 0.000 0.218 86 P C 1.532 178.884 177.300 0.086 0.000 1.149 86 P CA 1.108 64.252 63.100 0.073 0.000 0.817 86 P CB -0.023 31.703 31.700 0.044 0.000 0.785 87 V N -0.776 119.197 119.914 0.097 0.000 2.307 87 V HA -0.244 3.876 4.120 -0.001 0.000 0.245 87 V C 2.634 178.819 176.094 0.152 0.000 1.045 87 V CA 1.670 64.032 62.300 0.104 0.000 1.024 87 V CB -1.646 30.230 31.823 0.087 0.000 0.651 87 V HN -0.037 nan 8.190 nan 0.000 0.449 88 Y N 1.664 121.999 120.300 0.058 0.000 2.114 88 Y HA -0.292 4.256 4.550 -0.003 0.000 0.282 88 Y C 2.338 178.275 175.900 0.061 0.000 1.165 88 Y CA 2.236 60.376 58.100 0.067 0.000 1.148 88 Y CB -0.340 38.147 38.460 0.045 0.000 0.972 88 Y HN 0.295 nan 8.280 nan 0.000 0.504 89 D N -0.838 119.655 120.400 0.155 0.000 2.264 89 D HA -0.138 4.501 4.640 -0.001 0.000 0.208 89 D C 2.366 178.669 176.300 0.005 0.000 0.966 89 D CA 1.370 55.405 54.000 0.058 0.000 0.864 89 D CB -0.374 40.493 40.800 0.112 0.000 0.933 89 D HN 0.499 nan 8.370 nan 0.000 0.499 90 S N -0.566 115.152 115.700 0.030 0.000 2.489 90 S HA -0.011 4.458 4.470 -0.001 0.000 0.228 90 S C 1.008 175.639 174.600 0.051 0.000 0.995 90 S CA -0.033 58.190 58.200 0.039 0.000 0.934 90 S CB -0.186 63.044 63.200 0.050 0.000 0.771 90 S HN 0.102 nan 8.310 nan 0.000 0.522 91 L N 3.087 124.314 121.223 0.007 0.000 2.399 91 L HA 0.349 4.688 4.340 -0.001 0.000 0.266 91 L C 0.601 177.431 176.870 -0.068 0.000 1.114 91 L CA -0.899 53.952 54.840 0.017 0.000 0.804 91 L CB 0.458 42.502 42.059 -0.024 0.000 1.146 91 L HN 0.388 nan 8.230 nan 0.000 0.451 92 D N 1.302 121.671 120.400 -0.053 0.000 2.371 92 D HA 0.054 4.693 4.640 -0.001 0.000 0.242 92 D C 0.768 176.973 176.300 -0.158 0.000 1.218 92 D CA -0.110 53.833 54.000 -0.095 0.000 0.945 92 D CB 1.418 42.158 40.800 -0.098 0.000 1.137 92 D HN 0.584 nan 8.370 nan 0.000 0.464 93 A N 0.962 123.705 122.820 -0.128 0.000 1.933 93 A HA -0.102 4.217 4.320 -0.001 0.000 0.218 93 A C 2.349 179.839 177.584 -0.157 0.000 1.175 93 A CA 1.354 53.322 52.037 -0.115 0.000 0.628 93 A CB -0.786 18.192 19.000 -0.036 0.000 0.814 93 A HN 0.452 nan 8.150 nan 0.000 0.444 94 V N -0.052 119.712 119.914 -0.250 0.000 2.307 94 V HA -0.243 3.877 4.120 -0.001 0.000 0.245 94 V C 2.581 178.349 176.094 -0.543 0.000 1.045 94 V CA 2.147 64.144 62.300 -0.505 0.000 1.024 94 V CB -0.813 30.578 31.823 -0.720 0.000 0.651 94 V HN 0.525 nan 8.190 nan 0.000 0.449 95 R N -0.229 120.011 120.500 -0.433 0.000 2.120 95 R HA -0.098 4.241 4.340 -0.001 0.000 0.234 95 R C 2.506 178.637 176.300 -0.282 0.000 1.123 95 R CA 1.137 57.001 56.100 -0.394 0.000 0.975 95 R CB -0.344 29.817 30.300 -0.231 0.000 0.866 95 R HN 0.480 nan 8.270 nan 0.000 0.446 96 R N -0.028 120.330 120.500 -0.236 0.000 2.105 96 R HA -0.140 4.200 4.340 -0.001 0.000 0.239 96 R C 2.366 178.644 176.300 -0.036 0.000 1.135 96 R CA 1.541 57.522 56.100 -0.199 0.000 0.967 96 R CB -0.432 29.621 30.300 -0.412 0.000 0.861 96 R HN 0.274 nan 8.270 nan 0.000 0.442 97 C N -0.105 119.122 119.300 -0.121 0.000 2.429 97 C HA -0.064 4.395 4.460 -0.001 0.000 0.277 97 C C 2.920 177.816 174.990 -0.156 0.000 1.262 97 C CA 0.711 59.688 59.018 -0.068 0.000 1.733 97 C CB -0.951 26.820 27.740 0.052 0.000 2.010 97 C HN 0.592 nan 8.230 nan 0.000 0.483 98 A N 0.595 123.177 122.820 -0.398 0.000 1.933 98 A HA 0.040 4.360 4.320 -0.001 0.000 0.218 98 A C 2.362 179.747 177.584 -0.331 0.000 1.175 98 A CA 2.099 53.773 52.037 -0.605 0.000 0.628 98 A CB -0.849 17.264 19.000 -1.479 0.000 0.814 98 A HN 0.574 nan 8.150 nan 0.000 0.444 99 A N 0.037 122.804 122.820 -0.087 0.000 1.877 99 A HA -0.091 4.228 4.320 -0.001 0.000 0.216 99 A C 2.111 179.781 177.584 0.143 0.000 1.186 99 A CA 1.553 53.762 52.037 0.288 0.000 0.620 99 A CB -0.632 18.625 19.000 0.429 0.000 0.822 99 A HN 0.499 nan 8.150 nan 0.000 0.443 100 I N 0.044 120.683 120.570 0.114 0.000 2.226 100 I HA -0.270 3.899 4.170 -0.001 0.000 0.245 100 I C 2.525 178.685 176.117 0.071 0.000 1.100 100 I CA 1.400 62.739 61.300 0.066 0.000 1.374 100 I CB -0.478 37.543 38.000 0.034 0.000 1.057 100 I HN 0.428 nan 8.210 nan 0.000 0.413 101 N N 1.011 119.734 118.700 0.037 0.000 2.043 101 N HA -0.276 4.464 4.740 -0.001 0.000 0.193 101 N C 1.908 177.502 175.510 0.141 0.000 1.037 101 N CA 1.801 54.893 53.050 0.070 0.000 0.851 101 N CB -0.182 38.338 38.487 0.056 0.000 1.027 101 N HN 0.435 nan 8.380 nan 0.000 0.422 102 Q N 0.143 119.987 119.800 0.072 0.000 2.084 102 Q HA -0.083 4.256 4.340 -0.001 0.000 0.202 102 Q C 2.054 177.988 176.000 -0.110 0.000 0.978 102 Q CA 1.395 57.144 55.803 -0.090 0.000 0.844 102 Q CB 0.159 28.712 28.738 -0.308 0.000 0.898 102 Q HN 0.207 nan 8.270 nan 0.000 0.426 103 V N 0.524 120.411 119.914 -0.045 0.000 2.427 103 V HA -0.224 3.895 4.120 -0.001 0.000 0.248 103 V C 1.943 178.055 176.094 0.031 0.000 1.051 103 V CA 1.718 63.989 62.300 -0.048 0.000 1.048 103 V CB -0.695 31.100 31.823 -0.046 0.000 0.666 103 V HN 0.409 nan 8.190 nan 0.000 0.456 104 F N 0.624 120.555 119.950 -0.033 0.000 2.126 104 F HA -0.283 4.244 4.527 -0.002 0.000 0.299 104 F C 2.615 178.433 175.800 0.030 0.000 1.096 104 F CA 2.453 60.459 58.000 0.011 0.000 1.255 104 F CB -0.063 38.966 39.000 0.049 0.000 0.997 104 F HN 0.130 nan 8.300 nan 0.000 0.479 105 Q N -0.374 119.606 119.800 0.300 0.000 2.049 105 Q HA -0.146 4.194 4.340 -0.001 0.000 0.198 105 Q C 1.999 178.054 176.000 0.093 0.000 0.971 105 Q CA 1.593 57.538 55.803 0.236 0.000 0.833 105 Q CB -0.004 28.915 28.738 0.302 0.000 0.896 105 Q HN 0.466 nan 8.270 nan 0.000 0.434 106 M N -0.747 118.853 119.600 0.001 0.000 2.514 106 M HA 0.227 4.706 4.480 -0.001 0.000 0.258 106 M C 0.584 176.849 176.300 -0.057 0.000 1.159 106 M CA 0.573 55.847 55.300 -0.042 0.000 1.116 106 M CB 1.240 33.727 32.600 -0.189 0.000 1.333 106 M HN 0.301 nan 8.290 nan 0.000 0.487 107 G N 1.478 110.230 108.800 -0.080 0.000 2.733 107 G HA2 -0.219 3.740 3.960 -0.001 0.000 0.686 107 G HA3 -0.219 3.740 3.960 -0.001 0.000 0.686 107 G C 0.003 174.848 174.900 -0.093 0.000 1.373 107 G CA -0.036 45.012 45.100 -0.087 0.000 0.838 107 G HN 0.483 nan 8.290 nan 0.000 0.588 108 E N -0.513 119.637 120.200 -0.083 0.000 2.107 108 E HA -0.140 4.210 4.350 -0.001 0.000 0.191 108 E C 2.712 179.275 176.600 -0.062 0.000 0.982 108 E CA 2.130 58.482 56.400 -0.080 0.000 0.809 108 E CB -0.178 29.480 29.700 -0.071 0.000 0.756 108 E HN 0.871 nan 8.360 nan 0.000 0.459 109 T N -1.759 112.769 114.554 -0.043 0.000 2.674 109 T HA -0.095 4.254 4.350 -0.001 0.000 0.265 109 T C 2.025 176.727 174.700 0.003 0.000 1.039 109 T CA 1.319 63.408 62.100 -0.018 0.000 1.150 109 T CB -1.147 67.714 68.868 -0.012 0.000 0.864 109 T HN 0.229 nan 8.240 nan 0.000 0.427 110 G N 1.361 110.161 108.800 0.001 0.000 2.491 110 G HA2 -0.187 3.772 3.960 -0.001 0.000 0.218 110 G HA3 -0.187 3.772 3.960 -0.001 0.000 0.218 110 G C 1.714 176.647 174.900 0.056 0.000 1.180 110 G CA 1.278 46.408 45.100 0.051 0.000 0.774 110 G HN 0.502 nan 8.290 nan 0.000 0.562 111 V N 1.703 121.531 119.914 -0.143 0.000 2.343 111 V HA -0.140 3.980 4.120 -0.001 0.000 0.247 111 V C 3.322 179.376 176.094 -0.066 0.000 1.051 111 V CA 1.928 64.033 62.300 -0.325 0.000 1.036 111 V CB -0.999 30.597 31.823 -0.378 0.000 0.654 111 V HN 0.490 nan 8.190 nan 0.000 0.451 112 A N 0.548 123.356 122.820 -0.019 0.000 2.076 112 A HA -0.077 4.243 4.320 -0.001 0.000 0.220 112 A C 2.187 179.816 177.584 0.075 0.000 1.160 112 A CA 1.698 53.748 52.037 0.020 0.000 0.653 112 A CB -0.813 18.189 19.000 0.003 0.000 0.801 112 A HN 0.585 nan 8.150 nan 0.000 0.455 113 G N -2.453 106.427 108.800 0.133 0.000 2.985 113 G HA2 0.206 4.165 3.960 -0.001 0.000 0.209 113 G HA3 0.206 4.165 3.960 -0.001 0.000 0.209 113 G C 0.426 175.439 174.900 0.189 0.000 1.165 113 G CA -0.298 44.885 45.100 0.139 0.000 0.776 113 G HN 0.440 nan 8.290 nan 0.000 0.541 114 F N 2.160 122.091 119.950 -0.033 0.000 2.783 114 F HA 0.116 4.642 4.527 -0.002 0.000 0.338 114 F C 2.026 177.805 175.800 -0.035 0.000 1.178 114 F CA -0.462 57.516 58.000 -0.036 0.000 1.343 114 F CB 0.045 39.006 39.000 -0.064 0.000 1.496 114 F HN 0.001 nan 8.300 nan 0.000 0.583 115 T N -0.566 114.030 114.554 0.071 0.000 2.665 115 T HA -0.238 4.111 4.350 -0.001 0.000 0.268 115 T C 1.957 176.666 174.700 0.016 0.000 1.035 115 T CA 1.547 63.668 62.100 0.035 0.000 1.151 115 T CB -0.089 68.785 68.868 0.010 0.000 0.862 115 T HN 0.402 nan 8.240 nan 0.000 0.438 116 N N 1.070 119.765 118.700 -0.010 0.000 2.171 116 N HA -0.018 4.722 4.740 -0.001 0.000 0.184 116 N C 2.223 177.729 175.510 -0.007 0.000 1.021 116 N CA 1.103 54.141 53.050 -0.020 0.000 0.854 116 N CB -0.449 38.014 38.487 -0.041 0.000 0.994 116 N HN 0.339 nan 8.380 nan 0.000 0.426 117 S N 1.779 117.491 115.700 0.020 0.000 2.368 117 S HA -0.022 4.448 4.470 -0.001 0.000 0.225 117 S C 2.239 176.842 174.600 0.006 0.000 1.030 117 S CA 0.711 58.936 58.200 0.041 0.000 0.999 117 S CB -0.441 62.858 63.200 0.164 0.000 0.844 117 S HN 0.216 nan 8.310 nan 0.000 0.459 118 L N 1.122 122.362 121.223 0.030 0.000 2.012 118 L HA -0.132 4.208 4.340 -0.001 0.000 0.210 118 L C 2.850 179.715 176.870 -0.008 0.000 1.073 118 L CA 1.472 56.316 54.840 0.008 0.000 0.748 118 L CB -0.433 41.645 42.059 0.031 0.000 0.891 118 L HN 0.267 nan 8.230 nan 0.000 0.431 119 R N 0.145 120.638 120.500 -0.012 0.000 2.073 119 R HA -0.174 4.165 4.340 -0.001 0.000 0.234 119 R C 2.343 178.609 176.300 -0.057 0.000 1.134 119 R CA 1.594 57.677 56.100 -0.029 0.000 0.952 119 R CB -0.168 30.116 30.300 -0.027 0.000 0.850 119 R HN 0.276 nan 8.270 nan 0.000 0.433 120 M N 0.434 119.999 119.600 -0.058 0.000 2.159 120 M HA -0.176 4.304 4.480 -0.001 0.000 0.263 120 M C 2.234 178.451 176.300 -0.139 0.000 1.063 120 M CA 1.530 56.775 55.300 -0.090 0.000 1.110 120 M CB -0.174 32.392 32.600 -0.056 0.000 1.374 120 M HN 0.204 nan 8.290 nan 0.000 0.411 121 L N -0.439 120.739 121.223 -0.074 0.000 2.056 121 L HA -0.230 4.109 4.340 -0.001 0.000 0.207 121 L C 2.644 179.462 176.870 -0.086 0.000 1.078 121 L CA 1.421 56.251 54.840 -0.017 0.000 0.749 121 L CB -0.654 41.431 42.059 0.043 0.000 0.901 121 L HN 0.393 nan 8.230 nan 0.000 0.433 122 Q N -0.111 119.654 119.800 -0.059 0.000 2.170 122 Q HA -0.240 4.100 4.340 -0.001 0.000 0.203 122 Q C 2.068 177.987 176.000 -0.135 0.000 0.976 122 Q CA 1.365 57.134 55.803 -0.056 0.000 0.858 122 Q CB 0.104 28.828 28.738 -0.023 0.000 0.907 122 Q HN 0.540 nan 8.270 nan 0.000 0.433 123 Q N -0.070 119.619 119.800 -0.185 0.000 2.472 123 Q HA -0.034 4.306 4.340 -0.001 0.000 0.208 123 Q C -0.298 175.463 176.000 -0.398 0.000 0.958 123 Q CA 0.419 56.088 55.803 -0.224 0.000 0.932 123 Q CB 0.326 28.957 28.738 -0.178 0.000 1.007 123 Q HN 0.210 nan 8.270 nan 0.000 0.508 124 K N 0.238 120.225 120.400 -0.688 0.000 3.129 124 K HA -0.198 4.121 4.320 -0.001 0.000 0.273 124 K C -0.719 175.107 176.600 -1.290 0.000 1.123 124 K CA 0.487 55.880 56.287 -1.489 0.000 0.800 124 K CB -1.303 30.634 32.500 -0.939 0.000 1.238 124 K HN 0.258 nan 8.250 nan 0.000 0.492 125 R N 0.318 120.379 120.500 -0.730 0.000 3.235 125 R HA 0.082 4.421 4.340 -0.001 0.000 0.232 125 R C 0.665 176.849 176.300 -0.193 0.000 1.475 125 R CA -0.221 55.651 56.100 -0.379 0.000 1.405 125 R CB -0.182 29.995 30.300 -0.205 0.000 1.266 125 R HN 0.301 nan 8.270 nan 0.000 0.650 126 W N 0.534 121.843 121.300 0.014 0.000 2.381 126 W HA -0.124 4.537 4.660 0.001 0.000 0.301 126 W C 1.256 177.794 176.519 0.031 0.000 1.205 126 W CA 0.228 57.590 57.345 0.029 0.000 1.285 126 W CB 0.108 29.592 29.460 0.039 0.000 1.133 126 W HN 0.384 nan 8.180 nan 0.000 0.521 127 D N 0.286 120.828 120.400 0.237 0.000 2.117 127 D HA -0.147 4.492 4.640 -0.001 0.000 0.198 127 D C 1.774 178.131 176.300 0.094 0.000 0.982 127 D CA 1.385 55.472 54.000 0.145 0.000 0.828 127 D CB -0.421 40.439 40.800 0.100 0.000 0.967 127 D HN 0.229 nan 8.370 nan 0.000 0.464 128 E N 0.399 120.634 120.200 0.059 0.000 2.077 128 E HA -0.135 4.215 4.350 -0.001 0.000 0.193 128 E C 2.096 178.718 176.600 0.036 0.000 0.989 128 E CA 1.021 57.437 56.400 0.025 0.000 0.800 128 E CB -0.079 29.616 29.700 -0.009 0.000 0.746 128 E HN 0.207 nan 8.360 nan 0.000 0.452 129 A N 1.481 124.337 122.820 0.060 0.000 1.908 129 A HA -0.181 4.138 4.320 -0.001 0.000 0.218 129 A C 2.401 180.044 177.584 0.097 0.000 1.181 129 A CA 1.858 53.936 52.037 0.068 0.000 0.627 129 A CB -0.765 18.295 19.000 0.100 0.000 0.818 129 A HN 0.309 nan 8.150 nan 0.000 0.445 130 A N -0.691 122.213 122.820 0.140 0.000 1.902 130 A HA -0.011 4.309 4.320 -0.001 0.000 0.217 130 A C 2.242 179.876 177.584 0.083 0.000 1.181 130 A CA 1.815 53.941 52.037 0.149 0.000 0.623 130 A CB -0.940 18.156 19.000 0.160 0.000 0.818 130 A HN 0.402 nan 8.150 nan 0.000 0.443 131 V N 1.122 121.063 119.914 0.045 0.000 2.343 131 V HA -0.263 3.856 4.120 -0.001 0.000 0.247 131 V C 2.520 178.604 176.094 -0.017 0.000 1.051 131 V CA 2.159 64.455 62.300 -0.006 0.000 1.036 131 V CB -0.890 30.928 31.823 -0.007 0.000 0.654 131 V HN 0.754 nan 8.190 nan 0.000 0.451 132 N N 0.155 118.860 118.700 0.010 0.000 2.188 132 N HA -0.115 4.624 4.740 -0.001 0.000 0.184 132 N C 1.881 177.414 175.510 0.038 0.000 1.018 132 N CA 1.291 54.341 53.050 -0.001 0.000 0.858 132 N CB -0.059 38.425 38.487 -0.005 0.000 0.989 132 N HN 0.431 nan 8.380 nan 0.000 0.426 133 L N 0.769 122.073 121.223 0.135 0.000 2.131 133 L HA -0.113 4.226 4.340 -0.001 0.000 0.210 133 L C 2.426 179.500 176.870 0.340 0.000 1.092 133 L CA 1.207 56.252 54.840 0.342 0.000 0.759 133 L CB -0.319 41.997 42.059 0.428 0.000 0.903 133 L HN 0.173 nan 8.230 nan 0.000 0.435 134 A N -0.618 122.235 122.820 0.055 0.000 2.119 134 A HA -0.065 4.255 4.320 -0.001 0.000 0.216 134 A C 1.276 178.724 177.584 -0.227 0.000 1.152 134 A CA 0.482 52.342 52.037 -0.296 0.000 0.708 134 A CB -0.204 18.363 19.000 -0.721 0.000 0.805 134 A HN 0.242 nan 8.150 nan 0.000 0.460 135 K N 1.918 122.269 120.400 -0.082 0.000 2.480 135 K HA 0.224 4.544 4.320 -0.001 0.000 0.241 135 K C -0.567 176.029 176.600 -0.006 0.000 1.261 135 K CA 0.250 56.503 56.287 -0.057 0.000 1.193 135 K CB -0.237 32.220 32.500 -0.071 0.000 1.598 135 K HN 0.496 nan 8.250 nan 0.000 0.278 136 S N -1.211 114.549 115.700 0.101 0.000 2.547 136 S HA 0.271 4.740 4.470 -0.001 0.000 0.270 136 S C 0.527 175.278 174.600 0.251 0.000 1.150 136 S CA -1.180 57.129 58.200 0.180 0.000 0.850 136 S CB 1.973 65.408 63.200 0.392 0.000 1.118 136 S HN 0.470 nan 8.310 nan 0.000 0.461 137 R N 0.034 120.672 120.500 0.230 0.000 2.091 137 R HA -0.147 4.193 4.340 -0.001 0.000 0.238 137 R C 1.857 178.341 176.300 0.306 0.000 1.136 137 R CA 2.251 58.485 56.100 0.223 0.000 0.959 137 R CB -0.513 29.901 30.300 0.190 0.000 0.856 137 R HN 0.799 nan 8.270 nan 0.000 0.437 138 W N 0.692 122.123 121.300 0.219 0.000 2.301 138 W HA -0.336 4.324 4.660 0.000 0.000 0.325 138 W C 1.952 178.594 176.519 0.205 0.000 1.250 138 W CA 2.107 59.586 57.345 0.224 0.000 1.261 138 W CB -1.141 28.508 29.460 0.315 0.000 1.157 138 W HN 0.228 nan 8.180 nan 0.000 0.473 139 Y N 1.449 121.716 120.300 -0.055 0.000 2.145 139 Y HA -0.271 4.279 4.550 -0.001 0.000 0.286 139 Y C 2.271 178.075 175.900 -0.159 0.000 1.145 139 Y CA 2.778 60.692 58.100 -0.311 0.000 1.148 139 Y CB -0.984 37.389 38.460 -0.145 0.000 0.981 139 Y HN 0.031 nan 8.280 nan 0.000 0.507 140 N N -0.520 118.258 118.700 0.130 0.000 2.166 140 N HA -0.182 4.558 4.740 -0.001 0.000 0.186 140 N C 1.635 177.113 175.510 -0.053 0.000 1.019 140 N CA 1.456 54.538 53.050 0.053 0.000 0.856 140 N CB -0.075 38.483 38.487 0.120 0.000 0.993 140 N HN 0.392 nan 8.380 nan 0.000 0.426 141 Q N -0.607 119.176 119.800 -0.027 0.000 2.212 141 Q HA 0.051 4.390 4.340 -0.001 0.000 0.199 141 Q C 0.469 176.418 176.000 -0.086 0.000 0.950 141 Q CA 1.033 56.819 55.803 -0.027 0.000 0.863 141 Q CB 0.059 28.821 28.738 0.039 0.000 0.944 141 Q HN 0.438 nan 8.270 nan 0.000 0.465 142 T N -1.841 112.611 114.554 -0.171 0.000 3.504 142 T HA 0.287 4.637 4.350 -0.001 0.000 0.286 142 T C -2.287 172.163 174.700 -0.415 0.000 1.530 142 T CA -1.515 60.457 62.100 -0.213 0.000 1.652 142 T CB 1.332 70.138 68.868 -0.103 0.000 0.895 142 T HN -0.097 nan 8.240 nan 0.000 0.674 143 P HA -0.047 nan 4.420 nan 0.000 0.217 143 P C 1.147 178.131 177.300 -0.528 0.000 1.151 143 P CA 0.920 63.548 63.100 -0.787 0.000 0.828 143 P CB 0.251 31.535 31.700 -0.693 0.000 0.788 144 N N -0.029 118.486 118.700 -0.309 0.000 2.142 144 N HA -0.124 4.615 4.740 -0.001 0.000 0.186 144 N C 2.026 177.428 175.510 -0.181 0.000 1.023 144 N CA 0.875 53.801 53.050 -0.207 0.000 0.852 144 N CB -0.733 37.669 38.487 -0.142 0.000 0.998 144 N HN 0.183 nan 8.380 nan 0.000 0.424 145 R N 0.842 121.244 120.500 -0.163 0.000 2.066 145 R HA 0.031 4.371 4.340 -0.001 0.000 0.232 145 R C 1.953 178.194 176.300 -0.099 0.000 1.131 145 R CA 1.269 57.324 56.100 -0.075 0.000 0.955 145 R CB -0.203 30.104 30.300 0.011 0.000 0.851 145 R HN 0.151 nan 8.270 nan 0.000 0.432 146 A N 1.374 123.979 122.820 -0.358 0.000 1.933 146 A HA -0.181 4.138 4.320 -0.001 0.000 0.218 146 A C 2.010 179.481 177.584 -0.188 0.000 1.175 146 A CA 1.611 53.276 52.037 -0.621 0.000 0.628 146 A CB -0.329 17.889 19.000 -1.303 0.000 0.814 146 A HN 0.350 nan 8.150 nan 0.000 0.444 147 K N -0.628 119.688 120.400 -0.140 0.000 2.063 147 K HA -0.137 4.183 4.320 -0.001 0.000 0.208 147 K C 2.331 178.947 176.600 0.027 0.000 1.048 147 K CA 1.530 57.830 56.287 0.022 0.000 0.928 147 K CB -0.188 32.304 32.500 -0.014 0.000 0.713 147 K HN 0.415 nan 8.250 nan 0.000 0.442 148 R N 0.328 120.807 120.500 -0.036 0.000 2.073 148 R HA -0.097 4.242 4.340 -0.001 0.000 0.234 148 R C 2.314 178.698 176.300 0.141 0.000 1.134 148 R CA 1.312 57.368 56.100 -0.073 0.000 0.952 148 R CB -0.438 29.657 30.300 -0.341 0.000 0.850 148 R HN 0.022 nan 8.270 nan 0.000 0.433 149 V N 1.380 121.441 119.914 0.246 0.000 2.358 149 V HA -0.216 3.903 4.120 -0.001 0.000 0.246 149 V C 2.260 178.553 176.094 0.332 0.000 1.047 149 V CA 1.628 64.125 62.300 0.328 0.000 1.035 149 V CB -0.360 31.781 31.823 0.530 0.000 0.658 149 V HN 0.268 nan 8.190 nan 0.000 0.452 150 I N -0.083 120.726 120.570 0.398 0.000 2.226 150 I HA -0.229 3.941 4.170 -0.001 0.000 0.245 150 I C 2.548 178.823 176.117 0.264 0.000 1.100 150 I CA 1.751 63.307 61.300 0.426 0.000 1.374 150 I CB -0.630 37.576 38.000 0.344 0.000 1.057 150 I HN 0.294 nan 8.210 nan 0.000 0.413 151 T N 0.167 114.815 114.554 0.156 0.000 2.759 151 T HA -0.176 4.174 4.350 -0.001 0.000 0.269 151 T C 1.882 176.597 174.700 0.024 0.000 1.042 151 T CA 2.061 64.210 62.100 0.081 0.000 1.140 151 T CB -0.338 68.558 68.868 0.046 0.000 0.864 151 T HN 0.402 nan 8.240 nan 0.000 0.455 152 T N 1.414 115.971 114.554 0.006 0.000 2.746 152 T HA -0.012 4.338 4.350 -0.001 0.000 0.267 152 T C 1.616 176.161 174.700 -0.259 0.000 1.039 152 T CA 1.049 63.042 62.100 -0.178 0.000 1.142 152 T CB -0.583 68.151 68.868 -0.223 0.000 0.866 152 T HN 0.386 nan 8.240 nan 0.000 0.444 153 F N 1.049 120.949 119.950 -0.084 0.000 2.171 153 F HA -0.034 4.492 4.527 -0.000 0.000 0.300 153 F C 2.783 178.459 175.800 -0.207 0.000 1.090 153 F CA 0.875 58.804 58.000 -0.118 0.000 1.293 153 F CB -0.099 38.941 39.000 0.066 0.000 1.013 153 F HN -0.025 nan 8.300 nan 0.000 0.486 154 R N 0.179 120.736 120.500 0.095 0.000 2.073 154 R HA -0.131 4.208 4.340 -0.001 0.000 0.229 154 R C 2.073 178.271 176.300 -0.171 0.000 1.120 154 R CA 1.953 58.085 56.100 0.053 0.000 0.967 154 R CB -0.319 30.044 30.300 0.105 0.000 0.862 154 R HN 0.348 nan 8.270 nan 0.000 0.436 155 T N -4.573 109.854 114.554 -0.211 0.000 2.990 155 T HA 0.199 4.548 4.350 -0.001 0.000 0.249 155 T C 1.260 175.752 174.700 -0.346 0.000 1.039 155 T CA 0.470 62.433 62.100 -0.229 0.000 1.036 155 T CB 0.629 69.423 68.868 -0.123 0.000 0.994 155 T HN 0.354 nan 8.240 nan 0.000 0.489 156 G N 2.097 110.631 108.800 -0.443 0.000 2.225 156 G HA2 -0.222 3.738 3.960 -0.001 0.000 0.267 156 G HA3 -0.222 3.738 3.960 -0.001 0.000 0.267 156 G C 0.227 174.882 174.900 -0.408 0.000 1.024 156 G CA 0.884 45.701 45.100 -0.471 0.000 0.784 156 G HN 1.257 nan 8.290 nan 0.000 0.507 157 T N -4.685 109.653 114.554 -0.360 0.000 2.926 157 T HA 0.588 4.937 4.350 -0.001 0.000 0.289 157 T C 0.404 174.917 174.700 -0.312 0.000 1.054 157 T CA -0.618 61.313 62.100 -0.281 0.000 1.015 157 T CB 1.390 70.201 68.868 -0.095 0.000 1.167 157 T HN 0.288 nan 8.240 nan 0.000 0.526 158 W N 0.313 121.615 121.300 0.003 0.000 3.325 158 W HA 0.254 4.914 4.660 -0.000 0.000 0.370 158 W C 0.798 177.375 176.519 0.097 0.000 1.169 158 W CA -0.596 56.786 57.345 0.062 0.000 1.874 158 W CB 0.071 29.551 29.460 0.034 0.000 1.076 158 W HN 0.746 nan 8.180 nan 0.000 0.684 159 D N 0.833 121.358 120.400 0.209 0.000 2.158 159 D HA -0.214 4.425 4.640 -0.001 0.000 0.197 159 D C 2.218 178.585 176.300 0.112 0.000 0.995 159 D CA 1.678 55.758 54.000 0.133 0.000 0.846 159 D CB -0.429 40.407 40.800 0.061 0.000 0.941 159 D HN 0.185 nan 8.370 nan 0.000 0.456 160 A N -0.769 122.119 122.820 0.113 0.000 2.168 160 A HA -0.099 4.221 4.320 -0.001 0.000 0.215 160 A C 1.016 178.462 177.584 -0.231 0.000 1.152 160 A CA 0.601 52.599 52.037 -0.065 0.000 0.716 160 A CB -0.454 18.468 19.000 -0.131 0.000 0.794 160 A HN 0.273 nan 8.150 nan 0.000 0.465 161 Y N 0.166 120.546 120.300 0.132 0.000 2.555 161 Y HA 0.155 4.704 4.550 -0.001 0.000 0.259 161 Y C 0.962 176.887 175.900 0.043 0.000 1.179 161 Y CA -0.213 57.945 58.100 0.096 0.000 1.230 161 Y CB 0.306 38.847 38.460 0.135 0.000 1.146 161 Y HN 0.369 nan 8.280 nan 0.000 0.526 162 K N 0.000 120.475 120.400 0.125 0.000 2.780 162 K HA 0.000 4.319 4.320 -0.001 0.000 0.191 162 K CA 0.000 56.328 56.287 0.068 0.000 0.838 162 K CB 0.000 32.516 32.500 0.026 0.000 1.064 162 K HN 0.000 nan 8.250 nan 0.000 0.543