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 1n0f_1_F DATA FIRST_RESID 26 DATA SEQUENCE MLLGTFNITL DAKNRISLPA KLRAFFEGSI VINRGFENCL EVRKPQDFQK DATA SEQUENCE YFEQFNSFPS TQKDTRTLKR LIFANANFVD VDTAGRVLIP NNLINDAKLD DATA SEQUENCE KEIVLIGQFD HLEIWDKKLY EDYLANSESL ETVAERM 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 26 M HA 0.000 nan 4.480 nan 0.000 0.227 26 M C 0.000 175.940 176.300 -0.599 0.000 1.140 26 M CA 0.000 54.819 55.300 -0.801 0.000 0.988 26 M CB 0.000 31.918 32.600 -1.137 0.000 1.302 27 L N 4.706 125.490 121.223 -0.732 0.000 2.259 27 L HA 0.685 5.026 4.340 0.001 0.000 0.288 27 L C -0.935 175.795 176.870 -0.235 0.000 1.051 27 L CA -0.326 54.197 54.840 -0.528 0.000 0.824 27 L CB 0.848 42.514 42.059 -0.656 0.000 1.206 27 L HN 0.656 nan 8.230 nan 0.000 0.429 28 L N 2.673 123.847 121.223 -0.080 0.000 2.333 28 L HA 0.965 5.306 4.340 0.001 0.000 0.263 28 L C 0.484 177.432 176.870 0.130 0.000 1.014 28 L CA -0.799 54.056 54.840 0.025 0.000 0.820 28 L CB 2.035 44.106 42.059 0.020 0.000 1.352 28 L HN 0.712 nan 8.230 nan 0.000 0.421 29 G N 0.447 109.277 108.800 0.050 0.000 2.592 29 G HA2 -0.056 3.905 3.960 0.001 0.000 0.684 29 G HA3 -0.056 3.905 3.960 0.001 0.000 0.684 29 G C -0.886 173.920 174.900 -0.158 0.000 1.291 29 G CA -0.728 44.308 45.100 -0.107 0.000 0.891 29 G HN 0.574 nan 8.290 nan 0.000 0.544 30 T N 0.310 114.563 114.554 -0.503 0.000 2.863 30 T HA 0.727 5.078 4.350 0.001 0.000 0.285 30 T C -1.013 173.266 174.700 -0.702 0.000 1.009 30 T CA -0.140 61.758 62.100 -0.337 0.000 0.989 30 T CB 1.137 69.907 68.868 -0.163 0.000 1.004 30 T HN 0.630 nan 8.240 nan 0.000 0.455 31 F N 1.836 121.767 119.950 -0.032 0.000 2.574 31 F HA 0.418 4.945 4.527 0.001 0.000 0.313 31 F C 0.338 176.130 175.800 -0.013 0.000 1.130 31 F CA -1.086 56.906 58.000 -0.015 0.000 0.936 31 F CB 1.668 40.661 39.000 -0.011 0.000 1.219 31 F HN 0.324 nan 8.300 nan 0.000 0.445 32 N N 4.976 123.759 118.700 0.139 0.000 2.426 32 N HA 0.660 5.400 4.740 0.001 0.000 0.275 32 N C -0.793 174.778 175.510 0.101 0.000 1.019 32 N CA -0.114 52.993 53.050 0.095 0.000 0.941 32 N CB 1.865 40.387 38.487 0.059 0.000 1.123 32 N HN 0.717 nan 8.380 nan 0.000 0.486 33 I N -1.948 118.671 120.570 0.082 0.000 3.354 33 I HA 0.593 4.763 4.170 0.001 0.000 0.316 33 I C -0.742 175.402 176.117 0.045 0.000 1.182 33 I CA -0.734 60.603 61.300 0.062 0.000 0.942 33 I CB 2.329 40.359 38.000 0.051 0.000 1.299 33 I HN 0.056 nan 8.210 nan 0.000 0.473 34 T N 2.822 117.396 114.554 0.032 0.000 2.841 34 T HA 0.432 4.783 4.350 0.001 0.000 0.283 34 T C -0.574 174.135 174.700 0.015 0.000 1.000 34 T CA -0.474 61.641 62.100 0.025 0.000 0.977 34 T CB 1.799 70.680 68.868 0.023 0.000 0.979 34 T HN 0.477 nan 8.240 nan 0.000 0.446 35 L N 4.541 125.772 121.223 0.014 0.000 2.315 35 L HA 0.263 4.604 4.340 0.001 0.000 0.283 35 L C 0.355 177.227 176.870 0.003 0.000 1.089 35 L CA -0.511 54.331 54.840 0.004 0.000 0.833 35 L CB 0.380 42.441 42.059 0.004 0.000 1.170 35 L HN 0.803 nan 8.230 nan 0.000 0.442 36 D N 3.819 124.218 120.400 -0.001 0.000 2.380 36 D HA 0.065 4.705 4.640 0.001 0.000 0.254 36 D C 1.002 177.300 176.300 -0.002 0.000 1.288 36 D CA 0.170 54.169 54.000 -0.001 0.000 1.008 36 D CB 0.873 41.671 40.800 -0.002 0.000 1.099 36 D HN 0.488 nan 8.370 nan 0.000 0.537 37 A N -0.017 122.802 122.820 -0.002 0.000 1.940 37 A HA -0.205 4.116 4.320 0.001 0.000 0.219 37 A C 1.770 179.351 177.584 -0.005 0.000 1.176 37 A CA 1.578 53.614 52.037 -0.002 0.000 0.631 37 A CB -0.665 18.334 19.000 -0.001 0.000 0.814 37 A HN 0.613 nan 8.150 nan 0.000 0.446 38 K N -0.414 119.982 120.400 -0.007 0.000 2.469 38 K HA 0.187 4.508 4.320 0.001 0.000 0.201 38 K C -0.201 176.391 176.600 -0.014 0.000 1.028 38 K CA 0.223 56.504 56.287 -0.010 0.000 1.170 38 K CB -0.316 32.178 32.500 -0.010 0.000 0.874 38 K HN 0.619 nan 8.250 nan 0.000 0.507 39 N N 1.184 119.876 118.700 -0.013 0.000 2.747 39 N HA -0.201 4.540 4.740 0.001 0.000 0.249 39 N C -0.893 174.603 175.510 -0.023 0.000 1.107 39 N CA 0.233 53.272 53.050 -0.018 0.000 0.707 39 N CB -0.515 37.959 38.487 -0.020 0.000 1.054 39 N HN 0.222 nan 8.380 nan 0.000 0.555 40 R N 0.242 120.729 120.500 -0.021 0.000 2.758 40 R HA 0.758 5.099 4.340 0.001 0.000 0.265 40 R C -0.204 176.080 176.300 -0.026 0.000 1.016 40 R CA -0.414 55.670 56.100 -0.027 0.000 1.040 40 R CB 1.686 31.972 30.300 -0.024 0.000 1.152 40 R HN 0.081 nan 8.270 nan 0.000 0.503 41 I N 0.103 120.652 120.570 -0.036 0.000 2.545 41 I HA 0.252 4.423 4.170 0.001 0.000 0.292 41 I C -0.698 175.395 176.117 -0.040 0.000 1.040 41 I CA -0.522 60.757 61.300 -0.035 0.000 1.068 41 I CB 2.508 40.479 38.000 -0.048 0.000 1.251 41 I HN 0.537 nan 8.210 nan 0.000 0.424 42 S N 6.587 122.269 115.700 -0.029 0.000 2.438 42 S HA 0.477 4.947 4.470 0.001 0.000 0.293 42 S C -0.189 174.384 174.600 -0.045 0.000 1.141 42 S CA -0.593 57.589 58.200 -0.029 0.000 1.080 42 S CB 0.630 63.822 63.200 -0.014 0.000 0.978 42 S HN 0.330 nan 8.310 nan 0.000 0.479 43 L N 5.039 126.230 121.223 -0.053 0.000 2.462 43 L HA 0.160 4.501 4.340 0.001 0.000 0.272 43 L C -1.533 175.288 176.870 -0.081 0.000 1.166 43 L CA -1.572 53.225 54.840 -0.072 0.000 0.880 43 L CB 0.275 42.317 42.059 -0.029 0.000 1.142 43 L HN 0.434 nan 8.230 nan 0.000 0.473 44 P HA -0.279 nan 4.420 nan 0.000 0.243 44 P C 0.966 178.203 177.300 -0.105 0.000 1.190 44 P CA 1.227 64.215 63.100 -0.187 0.000 0.757 44 P CB 0.173 31.533 31.700 -0.566 0.000 0.870 45 A N -1.963 120.822 122.820 -0.058 0.000 1.467 45 A HA -0.450 3.870 4.320 0.001 0.000 0.224 45 A C 1.950 179.523 177.584 -0.019 0.000 0.387 45 A CA 2.139 54.166 52.037 -0.017 0.000 1.098 45 A CB -2.157 16.845 19.000 0.003 0.000 1.464 45 A HN 0.277 nan 8.150 nan 0.000 0.719 46 K N -1.135 119.244 120.400 -0.034 0.000 2.020 46 K HA -0.113 4.208 4.320 0.001 0.000 0.212 46 K C 1.838 178.403 176.600 -0.058 0.000 1.050 46 K CA 1.826 58.102 56.287 -0.018 0.000 0.929 46 K CB -0.314 32.206 32.500 0.034 0.000 0.714 46 K HN 0.482 nan 8.250 nan 0.000 0.443 47 L N 0.931 122.061 121.223 -0.155 0.000 2.093 47 L HA -0.090 4.250 4.340 0.001 0.000 0.208 47 L C 2.346 179.268 176.870 0.086 0.000 1.085 47 L CA 1.421 56.193 54.840 -0.113 0.000 0.755 47 L CB -0.696 41.231 42.059 -0.219 0.000 0.904 47 L HN 0.145 nan 8.230 nan 0.000 0.435 48 R N -0.207 120.341 120.500 0.080 0.000 2.139 48 R HA -0.222 4.119 4.340 0.001 0.000 0.243 48 R C 2.149 178.535 176.300 0.144 0.000 1.145 48 R CA 1.289 57.481 56.100 0.154 0.000 0.976 48 R CB -0.137 30.204 30.300 0.069 0.000 0.866 48 R HN 0.363 nan 8.270 nan 0.000 0.449 49 A N 1.041 123.904 122.820 0.072 0.000 1.842 49 A HA -0.255 4.065 4.320 0.001 0.000 0.217 49 A C 1.954 179.552 177.584 0.023 0.000 1.206 49 A CA 1.622 53.682 52.037 0.039 0.000 0.630 49 A CB -1.185 17.826 19.000 0.019 0.000 0.839 49 A HN 0.529 nan 8.150 nan 0.000 0.447 50 F N -0.190 119.634 119.950 -0.211 0.000 2.079 50 F HA -0.222 4.306 4.527 0.001 0.000 0.296 50 F C 0.255 175.820 175.800 -0.392 0.000 1.084 50 F CA 1.315 59.081 58.000 -0.389 0.000 1.236 50 F CB -0.351 38.242 39.000 -0.678 0.000 0.984 50 F HN 0.125 nan 8.300 nan 0.000 0.488 51 F N 1.563 121.643 119.950 0.216 0.000 2.445 51 F HA 0.245 4.773 4.527 0.001 0.000 0.359 51 F C 0.872 176.685 175.800 0.022 0.000 1.101 51 F CA -0.790 57.279 58.000 0.115 0.000 1.177 51 F CB 0.407 39.496 39.000 0.149 0.000 1.110 51 F HN -0.004 nan 8.300 nan 0.000 0.522 52 E N 1.917 122.210 120.200 0.155 0.000 4.191 52 E HA 0.111 4.461 4.350 0.001 0.000 0.576 52 E C 1.916 178.578 176.600 0.103 0.000 0.354 52 E CA 0.516 56.967 56.400 0.085 0.000 3.711 52 E CB -0.281 29.444 29.700 0.041 0.000 2.371 52 E HN 0.739 nan 8.360 nan 0.000 0.331 53 G N -0.401 108.444 108.800 0.074 0.000 2.403 53 G HA2 -0.097 3.864 3.960 0.001 0.000 0.216 53 G HA3 -0.097 3.864 3.960 0.001 0.000 0.216 53 G C 0.356 175.296 174.900 0.067 0.000 1.154 53 G CA 0.975 46.111 45.100 0.060 0.000 0.784 53 G HN 0.353 nan 8.290 nan 0.000 0.538 54 S N -0.821 114.937 115.700 0.096 0.000 2.651 54 S HA 0.727 5.197 4.470 0.001 0.000 0.279 54 S C -0.916 173.752 174.600 0.113 0.000 1.148 54 S CA -0.800 57.460 58.200 0.100 0.000 0.837 54 S CB 2.330 65.615 63.200 0.141 0.000 1.138 54 S HN 0.680 nan 8.310 nan 0.000 0.478 55 I N -2.014 118.582 120.570 0.044 0.000 3.174 55 I HA 0.879 5.050 4.170 0.001 0.000 0.313 55 I C -1.190 174.829 176.117 -0.163 0.000 1.155 55 I CA -1.289 59.987 61.300 -0.038 0.000 0.977 55 I CB 1.377 39.255 38.000 -0.204 0.000 1.248 55 I HN 0.488 nan 8.210 nan 0.000 0.453 56 V N 2.777 122.500 119.914 -0.317 0.000 2.581 56 V HA 0.456 4.576 4.120 0.001 0.000 0.303 56 V C 0.500 176.329 176.094 -0.442 0.000 1.041 56 V CA -0.128 61.791 62.300 -0.635 0.000 0.907 56 V CB 1.567 32.695 31.823 -1.159 0.000 0.994 56 V HN 0.904 nan 8.190 nan 0.000 0.442 57 I N 3.142 123.474 120.570 -0.397 0.000 3.443 57 I HA 0.192 4.363 4.170 0.001 0.000 0.277 57 I C 0.889 176.873 176.117 -0.222 0.000 1.169 57 I CA 0.546 61.689 61.300 -0.262 0.000 1.419 57 I CB 0.308 38.191 38.000 -0.196 0.000 1.331 57 I HN 1.106 nan 8.210 nan 0.000 0.458 58 N N 2.227 120.796 118.700 -0.219 0.000 4.626 58 N HA -0.333 4.408 4.740 0.001 0.000 0.340 58 N C -0.111 175.298 175.510 -0.169 0.000 1.231 58 N CA 1.053 54.008 53.050 -0.159 0.000 3.016 58 N CB -0.291 38.148 38.487 -0.080 0.000 0.381 58 N HN 0.499 nan 8.380 nan 0.000 0.881 59 R N 1.289 121.674 120.500 -0.192 0.000 2.410 59 R HA 0.625 4.966 4.340 0.001 0.000 0.288 59 R C 0.670 176.781 176.300 -0.315 0.000 1.051 59 R CA -0.283 55.675 56.100 -0.236 0.000 1.021 59 R CB 0.767 30.933 30.300 -0.222 0.000 1.032 59 R HN 0.725 nan 8.270 nan 0.000 0.481 60 G N 2.083 110.679 108.800 -0.339 0.000 2.606 60 G HA2 0.399 4.360 3.960 0.001 0.000 0.262 60 G HA3 0.399 4.360 3.960 0.001 0.000 0.262 60 G C -1.082 173.528 174.900 -0.482 0.000 1.394 60 G CA -1.006 43.855 45.100 -0.397 0.000 1.044 60 G HN 0.446 nan 8.290 nan 0.000 0.553 61 F N -0.947 118.921 119.950 -0.136 0.000 2.399 61 F HA 0.466 4.993 4.527 0.001 0.000 0.328 61 F C 0.760 176.445 175.800 -0.192 0.000 1.084 61 F CA -0.162 57.778 58.000 -0.099 0.000 1.053 61 F CB 1.594 40.592 39.000 -0.003 0.000 1.209 61 F HN 0.539 nan 8.300 nan 0.000 0.502 62 E N 1.146 121.391 120.200 0.075 0.000 2.637 62 E HA -0.279 4.072 4.350 0.001 0.000 0.265 62 E C -0.791 175.665 176.600 -0.240 0.000 1.073 62 E CA 0.701 57.096 56.400 -0.008 0.000 0.778 62 E CB -1.720 28.013 29.700 0.056 0.000 1.362 62 E HN 0.653 nan 8.360 nan 0.000 0.413 63 N N -2.506 116.044 118.700 -0.249 0.000 2.726 63 N HA -0.235 4.506 4.740 0.001 0.000 0.253 63 N C 0.434 175.611 175.510 -0.555 0.000 1.059 63 N CA 1.163 54.034 53.050 -0.297 0.000 0.701 63 N CB -1.946 36.453 38.487 -0.146 0.000 0.899 63 N HN 0.625 nan 8.380 nan 0.000 0.548 64 C N -2.514 116.387 119.300 -0.665 0.000 3.757 64 C HA 0.556 5.016 4.460 0.001 0.000 0.358 64 C C 0.487 175.169 174.990 -0.513 0.000 1.484 64 C CA -0.371 58.116 59.018 -0.886 0.000 1.862 64 C CB -0.336 26.402 27.740 -1.670 0.000 2.654 64 C HN 0.441 nan 8.230 nan 0.000 0.699 65 L N 1.836 122.850 121.223 -0.348 0.000 2.619 65 L HA -0.102 4.238 4.340 0.001 0.000 0.533 65 L C -0.350 176.413 176.870 -0.179 0.000 1.002 65 L CA 1.155 55.853 54.840 -0.236 0.000 1.266 65 L CB -1.091 40.851 42.059 -0.196 0.000 1.549 65 L HN 0.629 nan 8.230 nan 0.000 0.778 66 E N 2.073 122.191 120.200 -0.136 0.000 2.212 66 E HA 0.821 5.172 4.350 0.001 0.000 0.270 66 E C -0.822 175.753 176.600 -0.042 0.000 0.956 66 E CA -1.048 55.330 56.400 -0.037 0.000 0.825 66 E CB 2.559 32.175 29.700 -0.140 0.000 1.167 66 E HN 0.264 nan 8.360 nan 0.000 0.400 67 V N 2.467 122.401 119.914 0.034 0.000 2.588 67 V HA 0.488 4.609 4.120 0.001 0.000 0.304 67 V C -0.336 175.835 176.094 0.129 0.000 1.042 67 V CA -0.634 61.639 62.300 -0.044 0.000 0.877 67 V CB 1.641 33.346 31.823 -0.196 0.000 0.996 67 V HN 0.603 nan 8.190 nan 0.000 0.425 68 R N 2.610 123.188 120.500 0.131 0.000 2.774 68 R HA 0.546 4.887 4.340 0.001 0.000 0.272 68 R C -1.050 175.481 176.300 0.385 0.000 1.000 68 R CA -1.119 55.205 56.100 0.373 0.000 0.906 68 R CB 2.637 33.147 30.300 0.349 0.000 1.227 68 R HN 0.533 nan 8.270 nan 0.000 0.468 69 K N 1.641 122.360 120.400 0.531 0.000 2.326 69 K HA 0.103 4.423 4.320 0.001 0.000 0.275 69 K C -1.809 174.947 176.600 0.259 0.000 1.018 69 K CA -1.485 55.028 56.287 0.376 0.000 0.962 69 K CB 0.825 33.457 32.500 0.221 0.000 0.953 69 K HN 0.200 nan 8.250 nan 0.000 0.475 70 P HA -0.236 nan 4.420 nan 0.000 0.216 70 P C 0.712 178.158 177.300 0.243 0.000 1.157 70 P CA 1.493 64.708 63.100 0.192 0.000 0.880 70 P CB 0.266 32.124 31.700 0.263 0.000 0.791 71 Q N -0.633 119.283 119.800 0.195 0.000 2.096 71 Q HA -0.186 4.155 4.340 0.001 0.000 0.204 71 Q C 1.845 177.966 176.000 0.202 0.000 0.982 71 Q CA 1.718 57.623 55.803 0.169 0.000 0.850 71 Q CB -1.011 27.792 28.738 0.108 0.000 0.901 71 Q HN 0.351 nan 8.270 nan 0.000 0.422 72 D N -0.621 119.920 120.400 0.235 0.000 2.149 72 D HA -0.115 4.526 4.640 0.001 0.000 0.201 72 D C 1.506 178.002 176.300 0.326 0.000 0.972 72 D CA 0.631 54.795 54.000 0.273 0.000 0.835 72 D CB -0.247 40.744 40.800 0.319 0.000 0.966 72 D HN 0.176 nan 8.370 nan 0.000 0.476 73 F N 1.805 121.875 119.950 0.200 0.000 2.171 73 F HA -0.202 4.326 4.527 0.001 0.000 0.300 73 F C 2.469 178.457 175.800 0.315 0.000 1.090 73 F CA 1.292 59.437 58.000 0.241 0.000 1.293 73 F CB -0.180 38.880 39.000 0.100 0.000 1.013 73 F HN -0.168 nan 8.300 nan 0.000 0.486 74 Q N 1.003 120.973 119.800 0.284 0.000 2.030 74 Q HA -0.245 4.096 4.340 0.001 0.000 0.204 74 Q C 2.108 178.225 176.000 0.195 0.000 0.986 74 Q CA 2.298 58.222 55.803 0.202 0.000 0.843 74 Q CB -0.433 28.419 28.738 0.190 0.000 0.904 74 Q HN 0.393 nan 8.270 nan 0.000 0.420 75 K N -1.084 119.430 120.400 0.191 0.000 2.147 75 K HA -0.176 4.145 4.320 0.001 0.000 0.205 75 K C 2.086 178.790 176.600 0.173 0.000 1.049 75 K CA 1.224 57.609 56.287 0.162 0.000 0.936 75 K CB -0.338 32.254 32.500 0.155 0.000 0.722 75 K HN 0.313 nan 8.250 nan 0.000 0.446 76 Y N 0.703 121.040 120.300 0.062 0.000 2.181 76 Y HA -0.266 4.285 4.550 0.001 0.000 0.288 76 Y C 1.954 177.930 175.900 0.127 0.000 1.146 76 Y CA 1.286 59.414 58.100 0.047 0.000 1.164 76 Y CB -0.528 37.949 38.460 0.028 0.000 0.982 76 Y HN 0.044 nan 8.280 nan 0.000 0.515 77 F N 1.393 121.313 119.950 -0.050 0.000 2.069 77 F HA -0.219 4.309 4.527 0.001 0.000 0.298 77 F C 2.121 177.947 175.800 0.044 0.000 1.113 77 F CA 2.376 60.380 58.000 0.007 0.000 1.214 77 F CB -0.707 38.156 39.000 -0.228 0.000 0.978 77 F HN 0.155 nan 8.300 nan 0.000 0.474 78 E N -0.044 120.073 120.200 -0.138 0.000 2.114 78 E HA -0.335 4.016 4.350 0.001 0.000 0.199 78 E C 2.075 178.478 176.600 -0.328 0.000 1.008 78 E CA 1.856 58.109 56.400 -0.245 0.000 0.810 78 E CB -0.443 29.235 29.700 -0.037 0.000 0.739 78 E HN 0.637 nan 8.360 nan 0.000 0.456 79 Q N -0.768 118.851 119.800 -0.301 0.000 2.443 79 Q HA -0.163 4.178 4.340 0.001 0.000 0.213 79 Q C 1.422 177.062 176.000 -0.600 0.000 0.982 79 Q CA 0.819 56.371 55.803 -0.418 0.000 0.894 79 Q CB -0.035 28.464 28.738 -0.398 0.000 0.947 79 Q HN 0.292 nan 8.270 nan 0.000 0.480 80 F N -0.132 119.583 119.950 -0.391 0.000 2.374 80 F HA 0.044 4.571 4.527 0.001 0.000 0.291 80 F C 1.750 177.423 175.800 -0.211 0.000 1.084 80 F CA 0.301 58.211 58.000 -0.151 0.000 1.413 80 F CB -0.049 38.857 39.000 -0.158 0.000 1.099 80 F HN -0.031 nan 8.300 nan 0.000 0.534 81 N N -0.058 118.454 118.700 -0.313 0.000 2.513 81 N HA -0.146 4.594 4.740 0.001 0.000 0.187 81 N C 1.602 177.025 175.510 -0.145 0.000 1.056 81 N CA 1.149 54.061 53.050 -0.231 0.000 0.907 81 N CB -0.305 38.005 38.487 -0.295 0.000 0.954 81 N HN 0.177 nan 8.380 nan 0.000 0.445 82 S N -1.280 114.265 115.700 -0.257 0.000 2.631 82 S HA 0.131 4.601 4.470 0.001 0.000 0.217 82 S C 0.071 174.493 174.600 -0.297 0.000 0.958 82 S CA -0.324 57.699 58.200 -0.295 0.000 0.920 82 S CB -0.343 62.610 63.200 -0.412 0.000 0.776 82 S HN -0.011 nan 8.310 nan 0.000 0.517 83 F N 2.145 122.068 119.950 -0.045 0.000 2.421 83 F HA 0.489 5.017 4.527 0.001 0.000 0.337 83 F C -1.173 174.630 175.800 0.005 0.000 1.105 83 F CA -2.315 55.682 58.000 -0.004 0.000 1.049 83 F CB 0.800 39.833 39.000 0.054 0.000 1.139 83 F HN -0.063 nan 8.300 nan 0.000 0.479 84 P HA -0.395 nan 4.420 nan 0.000 0.218 84 P C 1.198 178.556 177.300 0.097 0.000 1.018 84 P CA 3.391 66.564 63.100 0.121 0.000 1.016 84 P CB 0.119 31.884 31.700 0.107 0.000 0.748 85 S N -4.969 110.789 115.700 0.097 0.000 1.762 85 S HA -0.207 4.264 4.470 0.001 0.000 0.244 85 S C 1.345 175.978 174.600 0.054 0.000 0.965 85 S CA 1.778 60.024 58.200 0.077 0.000 1.348 85 S CB -2.663 60.582 63.200 0.075 0.000 1.653 85 S HN 0.569 nan 8.310 nan 0.000 0.536 86 T N -0.144 114.439 114.554 0.048 0.000 3.065 86 T HA 0.279 4.630 4.350 0.001 0.000 0.252 86 T C 0.507 175.226 174.700 0.031 0.000 1.099 86 T CA 0.180 62.301 62.100 0.036 0.000 1.063 86 T CB 0.005 68.892 68.868 0.032 0.000 0.948 86 T HN 0.357 nan 8.240 nan 0.000 0.506 87 Q N 1.533 121.355 119.800 0.036 0.000 2.267 87 Q HA 0.276 4.616 4.340 0.001 0.000 0.255 87 Q C 1.045 177.055 176.000 0.016 0.000 0.923 87 Q CA -0.160 55.659 55.803 0.026 0.000 0.925 87 Q CB 1.930 30.686 28.738 0.030 0.000 1.195 87 Q HN 0.382 nan 8.270 nan 0.000 0.417 88 K N 2.569 122.974 120.400 0.009 0.000 2.032 88 K HA -0.205 4.115 4.320 0.001 0.000 0.209 88 K C 0.572 177.168 176.600 -0.006 0.000 1.048 88 K CA 1.676 57.965 56.287 0.004 0.000 0.927 88 K CB 0.307 32.809 32.500 0.003 0.000 0.712 88 K HN 0.509 nan 8.250 nan 0.000 0.441 89 D N -0.065 120.325 120.400 -0.016 0.000 2.178 89 D HA -0.115 4.526 4.640 0.001 0.000 0.201 89 D C 1.750 178.015 176.300 -0.059 0.000 0.980 89 D CA 1.291 55.269 54.000 -0.036 0.000 0.842 89 D CB -0.326 40.447 40.800 -0.044 0.000 0.948 89 D HN 0.291 nan 8.370 nan 0.000 0.472 90 T N 0.719 115.243 114.554 -0.051 0.000 2.788 90 T HA -0.087 4.264 4.350 0.001 0.000 0.268 90 T C 1.975 176.662 174.700 -0.021 0.000 1.044 90 T CA 0.801 62.865 62.100 -0.059 0.000 1.139 90 T CB 0.098 68.976 68.868 0.017 0.000 0.867 90 T HN 0.193 nan 8.240 nan 0.000 0.454 91 R N 0.551 121.051 120.500 -0.000 0.000 2.073 91 R HA -0.003 4.338 4.340 0.001 0.000 0.229 91 R C 2.759 179.055 176.300 -0.006 0.000 1.120 91 R CA 1.396 57.505 56.100 0.014 0.000 0.967 91 R CB -0.740 29.573 30.300 0.021 0.000 0.862 91 R HN 0.297 nan 8.270 nan 0.000 0.436 92 T N 2.183 116.725 114.554 -0.020 0.000 2.684 92 T HA -0.165 4.186 4.350 0.001 0.000 0.267 92 T C 1.784 176.449 174.700 -0.058 0.000 1.036 92 T CA 1.267 63.349 62.100 -0.030 0.000 1.148 92 T CB -0.266 68.585 68.868 -0.027 0.000 0.863 92 T HN 0.061 nan 8.240 nan 0.000 0.436 93 L N 1.030 122.207 121.223 -0.077 0.000 2.017 93 L HA -0.042 4.298 4.340 0.001 0.000 0.208 93 L C 2.259 178.995 176.870 -0.223 0.000 1.073 93 L CA 1.842 56.606 54.840 -0.127 0.000 0.745 93 L CB -0.431 41.557 42.059 -0.119 0.000 0.894 93 L HN 0.113 nan 8.230 nan 0.000 0.432 94 K N -1.096 119.216 120.400 -0.147 0.000 2.148 94 K HA -0.136 4.185 4.320 0.001 0.000 0.204 94 K C 2.216 178.826 176.600 0.017 0.000 1.050 94 K CA 1.343 57.598 56.287 -0.052 0.000 0.942 94 K CB -0.122 32.478 32.500 0.166 0.000 0.724 94 K HN 0.279 nan 8.250 nan 0.000 0.446 95 R N 0.579 121.075 120.500 -0.006 0.000 2.073 95 R HA 0.011 4.352 4.340 0.001 0.000 0.229 95 R C 2.229 178.495 176.300 -0.058 0.000 1.120 95 R CA 0.934 57.037 56.100 0.004 0.000 0.967 95 R CB -0.181 30.120 30.300 0.002 0.000 0.862 95 R HN 0.114 nan 8.270 nan 0.000 0.436 96 L N 0.180 121.336 121.223 -0.111 0.000 2.141 96 L HA -0.137 4.204 4.340 0.001 0.000 0.209 96 L C 2.134 178.870 176.870 -0.224 0.000 1.094 96 L CA 1.103 55.858 54.840 -0.143 0.000 0.763 96 L CB -0.239 41.737 42.059 -0.139 0.000 0.908 96 L HN 0.212 nan 8.230 nan 0.000 0.437 97 I N -1.331 119.024 120.570 -0.358 0.000 2.368 97 I HA -0.176 3.994 4.170 0.001 0.000 0.238 97 I C 2.074 177.934 176.117 -0.428 0.000 1.076 97 I CA 1.055 62.039 61.300 -0.527 0.000 1.397 97 I CB -0.230 37.207 38.000 -0.938 0.000 1.141 97 I HN 0.035 nan 8.210 nan 0.000 0.430 98 F N 1.204 121.141 119.950 -0.021 0.000 2.502 98 F HA 0.031 4.559 4.527 0.001 0.000 0.298 98 F C 2.412 178.217 175.800 0.007 0.000 1.111 98 F CA 0.690 58.718 58.000 0.046 0.000 1.445 98 F CB -0.897 38.137 39.000 0.056 0.000 1.081 98 F HN -0.006 nan 8.300 nan 0.000 0.558 99 A N -0.241 122.637 122.820 0.096 0.000 2.206 99 A HA -0.019 4.302 4.320 0.001 0.000 0.211 99 A C 1.445 179.035 177.584 0.011 0.000 1.158 99 A CA 0.946 53.015 52.037 0.053 0.000 0.761 99 A CB -0.466 18.547 19.000 0.022 0.000 0.801 99 A HN 0.301 nan 8.150 nan 0.000 0.473 100 N N -0.366 118.322 118.700 -0.020 0.000 2.238 100 N HA 0.296 5.037 4.740 0.001 0.000 0.235 100 N C 0.090 175.558 175.510 -0.071 0.000 1.209 100 N CA 0.497 53.514 53.050 -0.056 0.000 0.879 100 N CB 0.639 39.070 38.487 -0.094 0.000 1.136 100 N HN 0.378 nan 8.380 nan 0.000 0.517 101 A N 0.441 123.240 122.820 -0.035 0.000 2.286 101 A HA 0.522 4.842 4.320 0.001 0.000 0.286 101 A C 0.629 178.131 177.584 -0.137 0.000 1.097 101 A CA -0.167 51.797 52.037 -0.122 0.000 0.821 101 A CB 0.682 19.651 19.000 -0.053 0.000 1.076 101 A HN 0.246 nan 8.150 nan 0.000 0.490 102 N N -1.655 116.908 118.700 -0.229 0.000 2.249 102 N HA 0.283 5.023 4.740 0.001 0.000 0.239 102 N C -1.397 174.122 175.510 0.015 0.000 1.185 102 N CA -0.030 52.961 53.050 -0.098 0.000 0.825 102 N CB 0.474 38.919 38.487 -0.070 0.000 1.372 102 N HN 0.501 nan 8.380 nan 0.000 0.472 103 F N 0.655 120.501 119.950 -0.174 0.000 2.160 103 F HA -0.168 4.360 4.527 0.001 0.000 0.500 103 F C -1.183 174.557 175.800 -0.100 0.000 1.264 103 F CA -0.306 57.617 58.000 -0.129 0.000 1.610 103 F CB -0.949 37.995 39.000 -0.094 0.000 2.559 103 F HN -0.289 nan 8.300 nan 0.000 0.729 104 V N 3.845 123.817 119.914 0.097 0.000 2.962 104 V HA 0.538 4.659 4.120 0.001 0.000 0.313 104 V C -0.271 175.845 176.094 0.036 0.000 1.099 104 V CA -1.113 61.207 62.300 0.033 0.000 0.971 104 V CB 2.430 34.231 31.823 -0.036 0.000 1.028 104 V HN 0.462 nan 8.190 nan 0.000 0.430 105 D N 1.424 121.834 120.400 0.016 0.000 2.175 105 D HA 0.438 5.079 4.640 0.001 0.000 0.248 105 D C -0.600 175.695 176.300 -0.008 0.000 1.047 105 D CA -0.124 53.884 54.000 0.013 0.000 0.883 105 D CB 2.427 43.231 40.800 0.006 0.000 1.180 105 D HN 0.234 nan 8.370 nan 0.000 0.438 106 V N 2.896 122.808 119.914 -0.003 0.000 2.432 106 V HA 0.059 4.179 4.120 0.001 0.000 0.271 106 V C 0.442 176.535 176.094 -0.001 0.000 1.046 106 V CA -0.754 61.538 62.300 -0.013 0.000 0.945 106 V CB 1.098 32.922 31.823 0.002 0.000 0.992 106 V HN 0.529 nan 8.190 nan 0.000 0.471 107 D N 2.988 123.383 120.400 -0.008 0.000 2.377 107 D HA 0.059 4.700 4.640 0.001 0.000 0.245 107 D C 1.503 177.805 176.300 0.002 0.000 1.196 107 D CA 0.232 54.230 54.000 -0.004 0.000 0.962 107 D CB 0.680 41.475 40.800 -0.008 0.000 1.127 107 D HN 0.573 nan 8.370 nan 0.000 0.471 108 T N -2.152 112.404 114.554 0.002 0.000 2.721 108 T HA -0.235 4.116 4.350 0.001 0.000 0.268 108 T C 1.711 176.414 174.700 0.005 0.000 1.038 108 T CA 1.450 63.553 62.100 0.005 0.000 1.145 108 T CB -0.788 68.082 68.868 0.003 0.000 0.858 108 T HN 0.584 nan 8.240 nan 0.000 0.459 109 A N 0.909 123.730 122.820 0.002 0.000 2.276 109 A HA 0.573 4.894 4.320 0.001 0.000 0.212 109 A C 1.874 179.458 177.584 0.000 0.000 1.230 109 A CA 0.473 52.510 52.037 0.001 0.000 0.844 109 A CB -1.302 17.698 19.000 -0.001 0.000 0.860 109 A HN 1.487 nan 8.150 nan 0.000 0.486 110 G N -0.357 108.445 108.800 0.002 0.000 2.221 110 G HA2 -0.274 3.686 3.960 0.001 0.000 0.265 110 G HA3 -0.274 3.686 3.960 0.001 0.000 0.265 110 G C 0.091 174.981 174.900 -0.016 0.000 1.041 110 G CA 0.500 45.601 45.100 0.002 0.000 0.807 110 G HN 0.700 nan 8.290 nan 0.000 0.502 111 R N -1.343 119.145 120.500 -0.021 0.000 2.668 111 R HA 0.749 5.089 4.340 0.001 0.000 0.279 111 R C -0.263 176.010 176.300 -0.045 0.000 0.976 111 R CA -0.820 55.260 56.100 -0.033 0.000 0.978 111 R CB 2.243 32.529 30.300 -0.024 0.000 1.133 111 R HN 0.121 nan 8.270 nan 0.000 0.484 112 V N 3.017 122.894 119.914 -0.061 0.000 2.487 112 V HA 0.292 4.413 4.120 0.001 0.000 0.298 112 V C -0.512 175.547 176.094 -0.059 0.000 1.028 112 V CA -0.843 61.413 62.300 -0.073 0.000 0.860 112 V CB 1.869 33.621 31.823 -0.118 0.000 0.991 112 V HN 0.570 nan 8.190 nan 0.000 0.427 113 L N 6.105 127.299 121.223 -0.049 0.000 2.278 113 L HA 0.512 4.853 4.340 0.001 0.000 0.287 113 L C -0.407 176.433 176.870 -0.050 0.000 1.072 113 L CA -0.273 54.543 54.840 -0.041 0.000 0.819 113 L CB 0.699 42.739 42.059 -0.031 0.000 1.176 113 L HN 0.568 nan 8.230 nan 0.000 0.435 114 I N 7.462 128.001 120.570 -0.051 0.000 2.396 114 I HA 0.202 4.372 4.170 0.001 0.000 0.289 114 I C -1.907 174.180 176.117 -0.050 0.000 1.056 114 I CA -1.862 59.402 61.300 -0.059 0.000 1.365 114 I CB 0.908 38.872 38.000 -0.060 0.000 1.407 114 I HN 0.423 nan 8.210 nan 0.000 0.509 115 P HA 0.005 nan 4.420 nan 0.000 0.264 115 P C 0.384 177.658 177.300 -0.044 0.000 1.183 115 P CA 0.076 63.148 63.100 -0.045 0.000 0.763 115 P CB 0.454 32.124 31.700 -0.050 0.000 0.807 116 N N 3.006 121.685 118.700 -0.035 0.000 2.021 116 N HA -0.230 4.511 4.740 0.001 0.000 0.198 116 N C 1.386 176.874 175.510 -0.036 0.000 1.041 116 N CA 2.249 55.280 53.050 -0.031 0.000 0.862 116 N CB -0.931 37.541 38.487 -0.025 0.000 1.048 116 N HN 0.623 nan 8.380 nan 0.000 0.427 117 N N 0.326 119.004 118.700 -0.038 0.000 2.094 117 N HA -0.154 4.587 4.740 0.001 0.000 0.191 117 N C 1.545 177.022 175.510 -0.055 0.000 1.023 117 N CA 1.080 54.105 53.050 -0.043 0.000 0.857 117 N CB -0.430 38.032 38.487 -0.042 0.000 1.013 117 N HN 0.045 nan 8.380 nan 0.000 0.426 118 L N 0.686 121.871 121.223 -0.064 0.000 2.072 118 L HA 0.046 4.387 4.340 0.001 0.000 0.205 118 L C 2.260 179.086 176.870 -0.074 0.000 1.079 118 L CA 0.914 55.705 54.840 -0.082 0.000 0.752 118 L CB -0.769 41.234 42.059 -0.093 0.000 0.906 118 L HN 0.317 nan 8.230 nan 0.000 0.436 119 I N 0.083 120.618 120.570 -0.058 0.000 2.248 119 I HA -0.315 3.855 4.170 0.001 0.000 0.248 119 I C 2.007 178.100 176.117 -0.040 0.000 1.107 119 I CA 1.243 62.515 61.300 -0.046 0.000 1.373 119 I CB -0.964 37.016 38.000 -0.033 0.000 1.055 119 I HN 0.421 nan 8.210 nan 0.000 0.418 120 N N 0.688 119.364 118.700 -0.040 0.000 2.207 120 N HA -0.120 4.621 4.740 0.001 0.000 0.182 120 N C 1.429 176.913 175.510 -0.042 0.000 1.020 120 N CA 0.928 53.958 53.050 -0.034 0.000 0.858 120 N CB -0.348 38.122 38.487 -0.029 0.000 0.991 120 N HN 0.293 nan 8.380 nan 0.000 0.427 121 D N 1.633 121.998 120.400 -0.059 0.000 2.137 121 D HA -0.107 4.534 4.640 0.001 0.000 0.189 121 D C 0.681 176.932 176.300 -0.081 0.000 0.998 121 D CA 1.071 55.026 54.000 -0.075 0.000 0.839 121 D CB -0.427 40.313 40.800 -0.101 0.000 0.962 121 D HN 0.219 nan 8.370 nan 0.000 0.446 122 A N 0.818 123.578 122.820 -0.100 0.000 2.363 122 A HA 0.163 4.484 4.320 0.001 0.000 0.270 122 A C 0.366 177.922 177.584 -0.046 0.000 1.121 122 A CA -0.381 51.594 52.037 -0.104 0.000 0.800 122 A CB 0.440 19.351 19.000 -0.148 0.000 1.052 122 A HN -0.075 nan 8.150 nan 0.000 0.493 123 K N 3.069 123.462 120.400 -0.010 0.000 2.989 123 K HA 0.112 4.433 4.320 0.001 0.000 0.264 123 K C -0.431 176.180 176.600 0.019 0.000 1.228 123 K CA -0.136 56.157 56.287 0.009 0.000 1.186 123 K CB -1.079 31.439 32.500 0.029 0.000 1.409 123 K HN 0.464 nan 8.250 nan 0.000 0.271 124 L N 1.244 122.469 121.223 0.003 0.000 2.485 124 L HA -0.073 4.268 4.340 0.001 0.000 0.275 124 L C 1.301 178.178 176.870 0.012 0.000 1.207 124 L CA 1.053 55.899 54.840 0.010 0.000 0.855 124 L CB 0.252 42.304 42.059 -0.011 0.000 1.114 124 L HN 0.435 nan 8.230 nan 0.000 0.485 125 D N 0.988 121.400 120.400 0.021 0.000 2.712 125 D HA 0.163 4.804 4.640 0.001 0.000 0.181 125 D C -0.494 175.817 176.300 0.019 0.000 1.434 125 D CA 0.045 54.056 54.000 0.019 0.000 1.446 125 D CB 0.592 41.408 40.800 0.026 0.000 1.609 125 D HN 0.347 nan 8.370 nan 0.000 0.340 126 K N 0.412 120.828 120.400 0.027 0.000 2.577 126 K HA 0.222 4.543 4.320 0.001 0.000 0.267 126 K C -1.803 174.818 176.600 0.036 0.000 0.979 126 K CA -0.276 56.026 56.287 0.026 0.000 0.942 126 K CB 0.789 33.302 32.500 0.021 0.000 1.343 126 K HN 0.118 nan 8.250 nan 0.000 0.436 127 E N 3.998 124.222 120.200 0.040 0.000 6.874 127 E HA -0.097 4.253 4.350 0.001 0.000 0.189 127 E C -0.819 175.821 176.600 0.066 0.000 1.005 127 E CA 0.100 56.531 56.400 0.051 0.000 1.559 127 E CB -0.308 29.424 29.700 0.054 0.000 0.926 127 E HN 0.353 nan 8.360 nan 0.000 0.305 128 I N 1.614 122.221 120.570 0.062 0.000 2.676 128 I HA 0.523 4.694 4.170 0.001 0.000 0.309 128 I C 0.680 176.843 176.117 0.076 0.000 0.990 128 I CA -0.928 60.415 61.300 0.072 0.000 1.168 128 I CB 1.810 39.839 38.000 0.048 0.000 1.343 128 I HN 0.124 nan 8.210 nan 0.000 0.482 129 V N 5.289 125.250 119.914 0.077 0.000 2.577 129 V HA 0.450 4.571 4.120 0.001 0.000 0.303 129 V C -0.272 175.836 176.094 0.023 0.000 1.042 129 V CA -0.616 61.693 62.300 0.014 0.000 0.872 129 V CB 2.252 33.996 31.823 -0.132 0.000 0.998 129 V HN 0.387 nan 8.190 nan 0.000 0.423 130 L N 6.324 127.593 121.223 0.077 0.000 2.305 130 L HA 0.672 5.012 4.340 0.001 0.000 0.284 130 L C -0.452 176.513 176.870 0.158 0.000 1.013 130 L CA -0.502 54.407 54.840 0.115 0.000 0.819 130 L CB 1.629 43.758 42.059 0.117 0.000 1.227 130 L HN 0.680 nan 8.230 nan 0.000 0.417 131 I N -0.281 120.332 120.570 0.072 0.000 2.474 131 I HA 0.724 4.895 4.170 0.001 0.000 0.294 131 I C 0.407 176.567 176.117 0.071 0.000 1.005 131 I CA -0.673 60.660 61.300 0.054 0.000 1.113 131 I CB 1.898 39.851 38.000 -0.078 0.000 1.289 131 I HN 0.518 nan 8.210 nan 0.000 0.436 132 G N 4.391 113.248 108.800 0.095 0.000 2.380 132 G HA2 0.326 4.286 3.960 0.001 0.000 0.262 132 G HA3 0.326 4.286 3.960 0.001 0.000 0.262 132 G C -0.022 174.843 174.900 -0.058 0.000 1.243 132 G CA -0.295 44.804 45.100 -0.001 0.000 0.865 132 G HN 0.720 nan 8.290 nan 0.000 0.513 133 Q N 2.255 121.942 119.800 -0.189 0.000 2.155 133 Q HA 0.162 4.503 4.340 0.001 0.000 0.273 133 Q C 0.700 176.691 176.000 -0.015 0.000 0.857 133 Q CA -0.847 54.835 55.803 -0.202 0.000 1.116 133 Q CB -0.077 28.257 28.738 -0.674 0.000 1.209 133 Q HN 0.788 nan 8.270 nan 0.000 0.460 134 F N 0.542 120.397 119.950 -0.158 0.000 2.560 134 F HA -0.508 4.020 4.527 0.001 0.000 0.695 134 F C 1.081 176.831 175.800 -0.083 0.000 0.486 134 F CA 2.496 60.437 58.000 -0.098 0.000 0.722 134 F CB -0.531 38.459 39.000 -0.017 0.000 1.608 134 F HN 0.238 nan 8.300 nan 0.000 0.266 135 D N -0.668 119.935 120.400 0.340 0.000 2.103 135 D HA -0.000 4.641 4.640 0.001 0.000 0.199 135 D C 0.856 177.329 176.300 0.288 0.000 0.978 135 D CA 1.956 56.173 54.000 0.361 0.000 0.829 135 D CB -0.170 40.890 40.800 0.434 0.000 0.981 135 D HN 0.721 nan 8.370 nan 0.000 0.464 136 H N -2.214 116.904 119.070 0.081 0.000 3.048 136 H HA 0.546 5.102 4.556 0.001 0.000 0.296 136 H C -1.278 174.079 175.328 0.048 0.000 1.508 136 H CA -0.915 55.181 56.048 0.079 0.000 1.250 136 H CB 0.763 30.557 29.762 0.053 0.000 1.896 136 H HN -0.107 nan 8.280 nan 0.000 0.604 137 L N 0.513 121.812 121.223 0.125 0.000 2.362 137 L HA 0.376 4.716 4.340 0.001 0.000 0.271 137 L C -0.488 176.453 176.870 0.119 0.000 1.002 137 L CA -0.286 54.583 54.840 0.048 0.000 0.818 137 L CB 1.897 44.020 42.059 0.106 0.000 1.298 137 L HN 0.714 nan 8.230 nan 0.000 0.420 138 E N 4.116 124.375 120.200 0.098 0.000 2.199 138 E HA 0.490 4.840 4.350 0.001 0.000 0.269 138 E C -1.152 175.512 176.600 0.106 0.000 0.899 138 E CA -0.511 55.964 56.400 0.125 0.000 0.772 138 E CB 2.437 32.297 29.700 0.267 0.000 1.155 138 E HN 0.413 nan 8.360 nan 0.000 0.408 139 I N 3.068 123.622 120.570 -0.027 0.000 2.328 139 I HA 0.304 4.475 4.170 0.001 0.000 0.287 139 I C -0.837 175.262 176.117 -0.030 0.000 1.012 139 I CA -0.477 60.823 61.300 -0.001 0.000 1.195 139 I CB 0.517 38.482 38.000 -0.058 0.000 1.350 139 I HN 0.365 nan 8.210 nan 0.000 0.464 140 W N 4.081 125.314 121.300 -0.112 0.000 2.671 140 W HA 0.350 5.010 4.660 0.001 0.000 0.360 140 W C -0.114 176.394 176.519 -0.018 0.000 1.128 140 W CA -0.494 56.809 57.345 -0.071 0.000 1.184 140 W CB 0.724 30.119 29.460 -0.108 0.000 1.415 140 W HN 0.319 nan 8.180 nan 0.000 0.604 141 D N 1.141 121.746 120.400 0.341 0.000 2.277 141 D HA 0.092 4.733 4.640 0.001 0.000 0.249 141 D C 1.187 177.650 176.300 0.272 0.000 1.134 141 D CA -0.061 54.072 54.000 0.221 0.000 0.863 141 D CB 1.277 42.183 40.800 0.177 0.000 1.143 141 D HN 0.387 nan 8.370 nan 0.000 0.458 142 K N 3.364 123.880 120.400 0.192 0.000 2.052 142 K HA -0.329 3.992 4.320 0.001 0.000 0.215 142 K C 1.620 178.329 176.600 0.181 0.000 1.053 142 K CA 1.723 58.121 56.287 0.184 0.000 0.934 142 K CB 0.029 32.601 32.500 0.121 0.000 0.717 142 K HN 0.268 nan 8.250 nan 0.000 0.450 143 K N 0.663 121.149 120.400 0.144 0.000 2.009 143 K HA -0.138 4.183 4.320 0.001 0.000 0.210 143 K C 1.967 178.659 176.600 0.152 0.000 1.049 143 K CA 1.541 57.898 56.287 0.118 0.000 0.929 143 K CB -0.556 32.000 32.500 0.094 0.000 0.714 143 K HN 0.138 nan 8.250 nan 0.000 0.440 144 L N 0.157 121.513 121.223 0.221 0.000 2.043 144 L HA -0.180 4.160 4.340 0.001 0.000 0.212 144 L C 2.327 179.409 176.870 0.354 0.000 1.075 144 L CA 1.807 56.828 54.840 0.302 0.000 0.752 144 L CB -0.965 41.319 42.059 0.376 0.000 0.891 144 L HN 0.321 nan 8.230 nan 0.000 0.432 145 Y N 0.664 121.065 120.300 0.168 0.000 2.145 145 Y HA -0.248 4.303 4.550 0.001 0.000 0.286 145 Y C 2.464 178.279 175.900 -0.140 0.000 1.145 145 Y CA 1.873 59.817 58.100 -0.261 0.000 1.148 145 Y CB -0.284 37.928 38.460 -0.414 0.000 0.981 145 Y HN 0.319 nan 8.280 nan 0.000 0.507 146 E N -0.336 119.785 120.200 -0.131 0.000 2.110 146 E HA -0.209 4.142 4.350 0.001 0.000 0.193 146 E C 1.750 178.266 176.600 -0.140 0.000 0.988 146 E CA 1.286 57.567 56.400 -0.199 0.000 0.804 146 E CB -0.131 29.530 29.700 -0.064 0.000 0.745 146 E HN 0.534 nan 8.360 nan 0.000 0.458 147 D N 0.144 120.529 120.400 -0.024 0.000 2.117 147 D HA -0.173 4.468 4.640 0.001 0.000 0.198 147 D C 1.752 178.051 176.300 -0.002 0.000 0.982 147 D CA 0.873 54.877 54.000 0.007 0.000 0.828 147 D CB -0.454 40.391 40.800 0.074 0.000 0.967 147 D HN 0.196 nan 8.370 nan 0.000 0.464 148 Y N 1.301 121.548 120.300 -0.087 0.000 2.114 148 Y HA -0.233 4.317 4.550 0.001 0.000 0.282 148 Y C 2.059 177.851 175.900 -0.180 0.000 1.165 148 Y CA 1.221 59.274 58.100 -0.079 0.000 1.148 148 Y CB -0.380 38.033 38.460 -0.079 0.000 0.972 148 Y HN -0.120 nan 8.280 nan 0.000 0.504 149 L N 0.301 121.296 121.223 -0.380 0.000 2.093 149 L HA -0.104 4.237 4.340 0.001 0.000 0.208 149 L C 2.695 179.379 176.870 -0.309 0.000 1.085 149 L CA 1.833 56.409 54.840 -0.441 0.000 0.755 149 L CB -1.747 40.019 42.059 -0.487 0.000 0.904 149 L HN 0.387 nan 8.230 nan 0.000 0.435 150 A N -0.625 122.060 122.820 -0.224 0.000 1.883 150 A HA -0.161 4.159 4.320 0.001 0.000 0.217 150 A C 1.680 179.177 177.584 -0.145 0.000 1.186 150 A CA 1.500 53.447 52.037 -0.150 0.000 0.624 150 A CB -0.512 18.429 19.000 -0.098 0.000 0.822 150 A HN 0.512 nan 8.150 nan 0.000 0.444 151 N N -0.240 118.365 118.700 -0.159 0.000 2.383 151 N HA 0.296 5.036 4.740 0.001 0.000 0.288 151 N C 0.177 175.551 175.510 -0.227 0.000 1.320 151 N CA 1.041 54.005 53.050 -0.143 0.000 0.941 151 N CB -0.286 38.145 38.487 -0.094 0.000 1.078 151 N HN 0.789 nan 8.380 nan 0.000 0.509 152 S N -0.938 114.629 115.700 -0.221 0.000 3.177 152 S HA -0.162 4.309 4.470 0.001 0.000 0.853 152 S C -0.178 174.315 174.600 -0.178 0.000 1.035 152 S CA 0.147 58.192 58.200 -0.259 0.000 1.238 152 S CB -1.518 61.362 63.200 -0.533 0.000 0.919 152 S HN 0.492 nan 8.310 nan 0.000 0.291 153 E N 2.678 122.808 120.200 -0.117 0.000 2.766 153 E HA 0.437 4.788 4.350 0.001 0.000 0.261 153 E C 1.077 177.629 176.600 -0.081 0.000 1.427 153 E CA -0.013 56.337 56.400 -0.083 0.000 1.085 153 E CB 0.237 29.904 29.700 -0.054 0.000 1.074 153 E HN 1.018 nan 8.360 nan 0.000 0.651 154 S N 0.033 115.699 115.700 -0.057 0.000 2.593 154 S HA 0.007 4.478 4.470 0.001 0.000 0.269 154 S C 0.874 175.452 174.600 -0.038 0.000 1.334 154 S CA -0.701 57.470 58.200 -0.049 0.000 1.015 154 S CB 0.774 63.952 63.200 -0.038 0.000 0.912 154 S HN 0.496 nan 8.310 nan 0.000 0.541 155 L N 0.894 122.098 121.223 -0.032 0.000 2.046 155 L HA -0.039 4.301 4.340 0.001 0.000 0.208 155 L C 2.157 179.019 176.870 -0.014 0.000 1.077 155 L CA 1.991 56.819 54.840 -0.019 0.000 0.747 155 L CB -1.295 40.755 42.059 -0.015 0.000 0.896 155 L HN 0.796 nan 8.230 nan 0.000 0.432 156 E N -0.985 119.205 120.200 -0.016 0.000 2.072 156 E HA -0.127 4.223 4.350 0.001 0.000 0.191 156 E C 2.093 178.685 176.600 -0.013 0.000 0.985 156 E CA 1.706 58.098 56.400 -0.013 0.000 0.801 156 E CB -0.682 29.009 29.700 -0.014 0.000 0.750 156 E HN 0.441 nan 8.360 nan 0.000 0.452 157 T N 0.324 114.867 114.554 -0.017 0.000 2.720 157 T HA -0.130 4.221 4.350 0.001 0.000 0.268 157 T C 1.975 176.667 174.700 -0.013 0.000 1.037 157 T CA 1.304 63.394 62.100 -0.017 0.000 1.144 157 T CB -0.307 68.547 68.868 -0.023 0.000 0.864 157 T HN -0.030 nan 8.240 nan 0.000 0.444 158 V N 1.372 121.278 119.914 -0.014 0.000 2.453 158 V HA -0.070 4.050 4.120 0.001 0.000 0.247 158 V C 2.799 178.892 176.094 -0.001 0.000 1.048 158 V CA 1.480 63.776 62.300 -0.006 0.000 1.049 158 V CB -1.016 30.805 31.823 -0.004 0.000 0.672 158 V HN 0.515 nan 8.190 nan 0.000 0.457 159 A N -0.222 122.596 122.820 -0.002 0.000 1.969 159 A HA -0.201 4.120 4.320 0.001 0.000 0.218 159 A C 2.138 179.720 177.584 -0.003 0.000 1.169 159 A CA 1.703 53.739 52.037 -0.001 0.000 0.635 159 A CB -0.444 18.555 19.000 -0.002 0.000 0.810 159 A HN 0.502 nan 8.150 nan 0.000 0.445 160 E N 0.362 120.559 120.200 -0.005 0.000 2.160 160 E HA -0.156 4.195 4.350 0.001 0.000 0.195 160 E C 2.075 178.672 176.600 -0.004 0.000 0.991 160 E CA 1.316 57.712 56.400 -0.005 0.000 0.810 160 E CB -0.195 29.501 29.700 -0.007 0.000 0.742 160 E HN 0.608 nan 8.360 nan 0.000 0.466 161 R N -0.656 119.842 120.500 -0.003 0.000 2.200 161 R HA 0.050 4.390 4.340 0.001 0.000 0.208 161 R C 0.735 177.034 176.300 -0.002 0.000 1.033 161 R CA 0.134 56.232 56.100 -0.002 0.000 1.000 161 R CB -0.103 30.196 30.300 -0.002 0.000 0.906 161 R HN 0.225 nan 8.270 nan 0.000 0.462 162 M N 0.000 119.599 119.600 -0.001 0.000 2.572 162 M HA 0.000 4.481 4.480 0.001 0.000 0.227 162 M CA 0.000 55.299 55.300 -0.001 0.000 0.988 162 M CB 0.000 32.599 32.600 -0.001 0.000 1.302 162 M HN 0.000 nan 8.290 nan 0.000 0.411