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 3lwf_1_D DATA FIRST_RESID -3 DATA SEQUENCE YFQGXKITTK GRYGLTITLE LAKRIGDGPI SLRSIAQDKN LSEHYLEQLI DATA SEQUENCE GPLRNAGIVK SIRGAHGGYV LNGDPEKITA GDIIRTLEGP IVLVESXEDE DATA SEQUENCE EAAQRELWTR XRNAVRDVLD QTTLSDLLKH STDSELTDGY XFYI 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 -3 Y HA 0.000 nan 4.550 nan 0.000 0.201 -3 Y C 0.000 175.999 175.900 0.166 0.000 1.272 -3 Y CA 0.000 58.180 58.100 0.133 0.000 1.940 -3 Y CB 0.000 38.483 38.460 0.039 0.000 1.050 -2 F N 3.965 123.899 119.950 -0.027 0.000 2.536 -2 F HA 0.570 5.098 4.527 0.001 0.000 0.322 -2 F C 0.081 175.869 175.800 -0.019 0.000 1.144 -2 F CA -1.491 56.493 58.000 -0.026 0.000 0.924 -2 F CB 2.314 41.290 39.000 -0.041 0.000 1.181 -2 F HN 0.697 nan 8.300 nan 0.000 0.438 -1 Q N 1.713 121.531 119.800 0.030 0.000 2.417 -1 Q HA 0.537 4.878 4.340 0.001 0.000 0.241 -1 Q C 0.617 176.651 176.000 0.056 0.000 1.008 -1 Q CA 0.464 56.282 55.803 0.025 0.000 0.901 -1 Q CB 1.225 29.951 28.738 -0.020 0.000 1.259 -1 Q HN 0.969 nan 8.270 nan 0.000 0.489 3 I N 4.085 124.624 120.570 -0.051 0.000 2.354 3 I HA 0.192 4.362 4.170 0.001 0.000 0.286 3 I C 0.871 176.924 176.117 -0.106 0.000 1.007 3 I CA -0.664 60.595 61.300 -0.069 0.000 1.167 3 I CB 1.634 39.597 38.000 -0.062 0.000 1.320 3 I HN 0.564 nan 8.210 nan 0.000 0.458 4 T N 0.442 114.922 114.554 -0.124 0.000 2.867 4 T HA 0.124 4.475 4.350 0.001 0.000 0.286 4 T C 1.474 176.022 174.700 -0.252 0.000 1.022 4 T CA 0.141 62.132 62.100 -0.181 0.000 0.933 4 T CB 1.086 69.868 68.868 -0.143 0.000 1.280 4 T HN 0.680 nan 8.240 nan 0.000 0.566 5 T N -1.895 112.440 114.554 -0.365 0.000 2.977 5 T HA -0.032 4.318 4.350 0.001 0.000 0.271 5 T C 1.622 176.083 174.700 -0.399 0.000 1.105 5 T CA 0.862 62.573 62.100 -0.648 0.000 1.116 5 T CB -0.486 67.819 68.868 -0.938 0.000 0.878 5 T HN 0.654 nan 8.240 nan 0.000 0.509 6 K N 1.058 121.365 120.400 -0.156 0.000 1.985 6 K HA 0.045 4.365 4.320 0.001 0.000 0.210 6 K C 2.768 179.315 176.600 -0.088 0.000 1.047 6 K CA 1.396 57.628 56.287 -0.091 0.000 0.932 6 K CB -0.777 31.678 32.500 -0.074 0.000 0.716 6 K HN 0.458 nan 8.250 nan 0.000 0.439 7 G N 1.236 109.982 108.800 -0.090 0.000 2.402 7 G HA2 -0.240 3.720 3.960 0.001 0.000 0.216 7 G HA3 -0.240 3.720 3.960 0.001 0.000 0.216 7 G C 1.488 176.366 174.900 -0.037 0.000 1.162 7 G CA 0.563 45.626 45.100 -0.062 0.000 0.777 7 G HN 0.201 nan 8.290 nan 0.000 0.539 8 R N -0.939 119.522 120.500 -0.064 0.000 2.075 8 R HA -0.004 4.337 4.340 0.001 0.000 0.232 8 R C 2.339 178.744 176.300 0.174 0.000 1.126 8 R CA 1.148 57.252 56.100 0.008 0.000 0.963 8 R CB -0.385 29.891 30.300 -0.041 0.000 0.858 8 R HN 0.353 nan 8.270 nan 0.000 0.435 9 Y N 0.269 120.563 120.300 -0.010 0.000 2.373 9 Y HA 0.067 4.618 4.550 0.001 0.000 0.293 9 Y C 2.477 178.353 175.900 -0.040 0.000 1.129 9 Y CA 0.559 58.656 58.100 -0.005 0.000 1.226 9 Y CB -1.136 37.357 38.460 0.054 0.000 1.000 9 Y HN 0.143 nan 8.280 nan 0.000 0.549 10 G N 0.228 109.089 108.800 0.102 0.000 2.446 10 G HA2 -0.236 3.725 3.960 0.001 0.000 0.217 10 G HA3 -0.236 3.725 3.960 0.001 0.000 0.217 10 G C 1.857 176.764 174.900 0.011 0.000 1.168 10 G CA 0.896 46.004 45.100 0.012 0.000 0.771 10 G HN 0.365 nan 8.290 nan 0.000 0.551 11 L N 0.363 121.601 121.223 0.025 0.000 2.046 11 L HA -0.107 4.234 4.340 0.001 0.000 0.208 11 L C 3.244 180.130 176.870 0.026 0.000 1.077 11 L CA 1.589 56.441 54.840 0.020 0.000 0.747 11 L CB -0.757 41.313 42.059 0.018 0.000 0.896 11 L HN 0.200 nan 8.230 nan 0.000 0.432 12 T N 0.281 114.864 114.554 0.047 0.000 2.665 12 T HA -0.224 4.126 4.350 0.001 0.000 0.268 12 T C 1.855 176.551 174.700 -0.006 0.000 1.035 12 T CA 1.682 63.792 62.100 0.017 0.000 1.151 12 T CB -0.271 68.594 68.868 -0.005 0.000 0.862 12 T HN 0.193 nan 8.240 nan 0.000 0.438 13 I N 1.570 122.132 120.570 -0.014 0.000 2.113 13 I HA -0.214 3.956 4.170 0.001 0.000 0.238 13 I C 3.011 179.115 176.117 -0.021 0.000 1.070 13 I CA 1.789 63.068 61.300 -0.036 0.000 1.332 13 I CB -0.839 37.118 38.000 -0.072 0.000 1.044 13 I HN 0.410 nan 8.210 nan 0.000 0.402 14 T N -0.368 114.176 114.554 -0.016 0.000 2.867 14 T HA -0.090 4.260 4.350 0.001 0.000 0.268 14 T C 1.849 176.553 174.700 0.006 0.000 1.057 14 T CA 0.933 63.029 62.100 -0.006 0.000 1.136 14 T CB -0.667 68.196 68.868 -0.009 0.000 0.874 14 T HN 0.244 nan 8.240 nan 0.000 0.466 15 L N 0.586 121.814 121.223 0.009 0.000 2.056 15 L HA 0.020 4.361 4.340 0.001 0.000 0.207 15 L C 3.038 179.918 176.870 0.018 0.000 1.078 15 L CA 1.562 56.412 54.840 0.018 0.000 0.749 15 L CB -0.525 41.548 42.059 0.024 0.000 0.901 15 L HN 0.273 nan 8.230 nan 0.000 0.433 16 E N 0.765 120.972 120.200 0.011 0.000 2.077 16 E HA -0.199 4.151 4.350 0.001 0.000 0.193 16 E C 2.161 178.773 176.600 0.019 0.000 0.989 16 E CA 1.385 57.792 56.400 0.013 0.000 0.800 16 E CB -0.257 29.445 29.700 0.004 0.000 0.746 16 E HN 0.369 nan 8.360 nan 0.000 0.452 17 L N -0.251 120.984 121.223 0.019 0.000 2.131 17 L HA -0.116 4.224 4.340 0.001 0.000 0.210 17 L C 2.478 179.363 176.870 0.026 0.000 1.092 17 L CA 1.058 55.915 54.840 0.029 0.000 0.759 17 L CB -0.589 41.492 42.059 0.037 0.000 0.903 17 L HN 0.209 nan 8.230 nan 0.000 0.435 18 A N 0.065 122.898 122.820 0.021 0.000 1.897 18 A HA -0.162 4.158 4.320 0.001 0.000 0.215 18 A C 2.338 179.934 177.584 0.020 0.000 1.181 18 A CA 1.248 53.297 52.037 0.019 0.000 0.620 18 A CB -0.256 18.755 19.000 0.018 0.000 0.821 18 A HN 0.258 nan 8.150 nan 0.000 0.443 19 K N -1.073 119.340 120.400 0.022 0.000 2.097 19 K HA -0.084 4.237 4.320 0.001 0.000 0.206 19 K C 1.555 178.167 176.600 0.020 0.000 1.049 19 K CA 1.339 57.640 56.287 0.022 0.000 0.933 19 K CB -0.049 32.466 32.500 0.026 0.000 0.717 19 K HN 0.141 nan 8.250 nan 0.000 0.442 20 R N 0.706 121.219 120.500 0.021 0.000 2.466 20 R HA 0.249 4.590 4.340 0.001 0.000 0.279 20 R C -0.024 176.289 176.300 0.021 0.000 0.976 20 R CA -0.176 55.937 56.100 0.021 0.000 1.081 20 R CB -0.069 30.245 30.300 0.024 0.000 1.215 20 R HN 0.128 nan 8.270 nan 0.000 0.546 21 I N -0.030 120.552 120.570 0.020 0.000 2.752 21 I HA -0.024 4.147 4.170 0.001 0.000 0.289 21 I C 1.001 177.127 176.117 0.015 0.000 1.197 21 I CA 1.520 62.831 61.300 0.018 0.000 1.432 21 I CB 0.482 38.492 38.000 0.016 0.000 1.359 21 I HN 0.661 nan 8.210 nan 0.000 0.571 22 G N 4.926 113.735 108.800 0.015 0.000 2.179 22 G HA2 -0.274 3.687 3.960 0.001 0.000 0.260 22 G HA3 -0.274 3.687 3.960 0.001 0.000 0.260 22 G C 0.540 175.448 174.900 0.013 0.000 0.977 22 G CA 0.385 45.493 45.100 0.012 0.000 0.641 22 G HN 0.708 nan 8.290 nan 0.000 0.533 23 D N 1.037 121.446 120.400 0.016 0.000 2.339 23 D HA 0.441 5.082 4.640 0.001 0.000 0.217 23 D C 1.551 177.862 176.300 0.019 0.000 1.050 23 D CA 1.710 55.720 54.000 0.017 0.000 0.856 23 D CB 0.145 40.956 40.800 0.019 0.000 0.922 23 D HN 1.593 nan 8.370 nan 0.000 0.518 24 G N 1.255 110.067 108.800 0.019 0.000 2.663 24 G HA2 -0.143 3.817 3.960 0.001 0.000 0.686 24 G HA3 -0.143 3.817 3.960 0.001 0.000 0.686 24 G C -2.736 172.179 174.900 0.025 0.000 1.288 24 G CA -1.256 43.856 45.100 0.020 0.000 0.836 24 G HN -0.099 nan 8.290 nan 0.000 0.584 25 P HA 0.418 nan 4.420 nan 0.000 0.265 25 P C 0.029 177.350 177.300 0.034 0.000 1.193 25 P CA -0.110 63.001 63.100 0.018 0.000 0.765 25 P CB 0.422 32.117 31.700 -0.008 0.000 0.823 26 I N 1.438 122.045 120.570 0.062 0.000 2.404 26 I HA 0.185 4.356 4.170 0.001 0.000 0.293 26 I C 0.804 176.984 176.117 0.107 0.000 0.992 26 I CA -0.809 60.532 61.300 0.068 0.000 1.149 26 I CB 1.357 39.397 38.000 0.067 0.000 1.315 26 I HN 0.331 nan 8.210 nan 0.000 0.446 27 S N 5.808 121.554 115.700 0.076 0.000 2.565 27 S HA 0.363 4.833 4.470 0.001 0.000 0.276 27 S C 1.222 175.882 174.600 0.101 0.000 1.326 27 S CA -0.656 57.606 58.200 0.102 0.000 1.045 27 S CB 1.179 64.408 63.200 0.048 0.000 0.918 27 S HN 0.540 nan 8.310 nan 0.000 0.505 28 L N 1.358 122.660 121.223 0.132 0.000 2.127 28 L HA -0.151 4.190 4.340 0.001 0.000 0.211 28 L C 2.973 179.860 176.870 0.029 0.000 1.089 28 L CA 1.786 56.654 54.840 0.048 0.000 0.757 28 L CB -0.628 41.445 42.059 0.023 0.000 0.899 28 L HN 0.846 nan 8.230 nan 0.000 0.434 29 R N 0.613 121.136 120.500 0.039 0.000 2.083 29 R HA -0.212 4.128 4.340 0.001 0.000 0.237 29 R C 2.627 178.932 176.300 0.007 0.000 1.137 29 R CA 2.056 58.169 56.100 0.021 0.000 0.951 29 R CB -0.235 30.074 30.300 0.016 0.000 0.851 29 R HN 0.465 nan 8.270 nan 0.000 0.434 30 S N 0.136 115.842 115.700 0.011 0.000 2.368 30 S HA -0.116 4.354 4.470 0.001 0.000 0.224 30 S C 2.070 176.667 174.600 -0.005 0.000 1.029 30 S CA 1.287 59.489 58.200 0.003 0.000 0.988 30 S CB -0.417 62.788 63.200 0.008 0.000 0.838 30 S HN 0.420 nan 8.310 nan 0.000 0.462 31 I N 2.250 122.816 120.570 -0.006 0.000 2.286 31 I HA -0.065 4.106 4.170 0.001 0.000 0.245 31 I C 3.119 179.208 176.117 -0.046 0.000 1.104 31 I CA 0.945 62.230 61.300 -0.025 0.000 1.397 31 I CB -0.723 37.259 38.000 -0.030 0.000 1.072 31 I HN 0.430 nan 8.210 nan 0.000 0.417 32 A N 0.305 123.101 122.820 -0.039 0.000 1.883 32 A HA -0.314 4.007 4.320 0.001 0.000 0.217 32 A C 2.344 179.902 177.584 -0.043 0.000 1.186 32 A CA 2.121 54.129 52.037 -0.048 0.000 0.624 32 A CB -0.779 18.212 19.000 -0.016 0.000 0.822 32 A HN 0.530 nan 8.150 nan 0.000 0.444 33 Q N -0.730 119.055 119.800 -0.026 0.000 2.046 33 Q HA -0.217 4.124 4.340 0.001 0.000 0.200 33 Q C 1.328 177.313 176.000 -0.027 0.000 0.975 33 Q CA 1.729 57.518 55.803 -0.022 0.000 0.836 33 Q CB -0.193 28.537 28.738 -0.013 0.000 0.896 33 Q HN 0.601 nan 8.270 nan 0.000 0.428 34 D N 0.475 120.859 120.400 -0.027 0.000 2.117 34 D HA -0.133 4.507 4.640 0.001 0.000 0.197 34 D C 1.288 177.565 176.300 -0.038 0.000 0.987 34 D CA 1.150 55.135 54.000 -0.026 0.000 0.829 34 D CB 0.059 40.846 40.800 -0.021 0.000 0.961 34 D HN 0.133 nan 8.370 nan 0.000 0.460 35 K N 0.508 120.872 120.400 -0.061 0.000 2.374 35 K HA 0.049 4.369 4.320 0.001 0.000 0.196 35 K C 0.153 176.693 176.600 -0.100 0.000 1.023 35 K CA -0.274 55.961 56.287 -0.087 0.000 1.103 35 K CB -0.327 32.094 32.500 -0.132 0.000 0.848 35 K HN 0.181 nan 8.250 nan 0.000 0.528 36 N N 1.368 120.023 118.700 -0.075 0.000 2.714 36 N HA -0.206 4.535 4.740 0.001 0.000 0.253 36 N C -1.101 174.350 175.510 -0.099 0.000 1.024 36 N CA 0.198 53.208 53.050 -0.067 0.000 0.726 36 N CB -0.927 37.533 38.487 -0.046 0.000 0.908 36 N HN 0.158 nan 8.380 nan 0.000 0.542 37 L N -0.110 121.040 121.223 -0.123 0.000 2.286 37 L HA 0.430 4.770 4.340 0.001 0.000 0.265 37 L C 0.855 177.701 176.870 -0.039 0.000 1.012 37 L CA -0.917 53.835 54.840 -0.147 0.000 0.818 37 L CB 1.568 43.431 42.059 -0.326 0.000 1.337 37 L HN 0.037 nan 8.230 nan 0.000 0.438 38 S N 0.046 115.763 115.700 0.028 0.000 2.430 38 S HA 0.010 4.481 4.470 0.001 0.000 0.282 38 S C 0.967 175.642 174.600 0.125 0.000 1.186 38 S CA -0.258 57.998 58.200 0.095 0.000 1.060 38 S CB 0.327 63.614 63.200 0.145 0.000 0.966 38 S HN 0.735 nan 8.310 nan 0.000 0.501 39 E N 3.466 123.719 120.200 0.089 0.000 2.070 39 E HA -0.294 4.057 4.350 0.001 0.000 0.197 39 E C 1.385 178.072 176.600 0.145 0.000 1.004 39 E CA 1.722 58.174 56.400 0.087 0.000 0.805 39 E CB -0.245 29.496 29.700 0.068 0.000 0.744 39 E HN 0.947 nan 8.360 nan 0.000 0.451 40 H N -0.867 118.240 119.070 0.061 0.000 2.387 40 H HA -0.181 4.376 4.556 0.001 0.000 0.299 40 H C 1.734 177.119 175.328 0.095 0.000 1.099 40 H CA 1.988 58.074 56.048 0.064 0.000 1.315 40 H CB -0.443 29.356 29.762 0.063 0.000 1.380 40 H HN 0.320 nan 8.280 nan 0.000 0.513 41 Y N 0.364 120.678 120.300 0.023 0.000 2.200 41 Y HA -0.125 4.426 4.550 0.001 0.000 0.290 41 Y C 2.282 178.169 175.900 -0.021 0.000 1.137 41 Y CA 1.384 59.468 58.100 -0.027 0.000 1.163 41 Y CB -0.445 38.042 38.460 0.045 0.000 0.988 41 Y HN 0.177 nan 8.280 nan 0.000 0.518 42 L N -0.055 121.160 121.223 -0.014 0.000 2.079 42 L HA -0.252 4.089 4.340 0.001 0.000 0.210 42 L C 2.283 179.049 176.870 -0.175 0.000 1.081 42 L CA 1.861 56.632 54.840 -0.115 0.000 0.752 42 L CB -0.643 41.387 42.059 -0.048 0.000 0.896 42 L HN 0.267 nan 8.230 nan 0.000 0.433 43 E N -0.408 119.728 120.200 -0.107 0.000 2.209 43 E HA -0.239 4.111 4.350 0.001 0.000 0.196 43 E C 2.126 178.630 176.600 -0.159 0.000 0.993 43 E CA 0.951 57.293 56.400 -0.097 0.000 0.819 43 E CB 0.106 29.806 29.700 0.001 0.000 0.745 43 E HN 0.461 nan 8.360 nan 0.000 0.477 44 Q N -0.509 119.147 119.800 -0.240 0.000 2.389 44 Q HA 0.023 4.364 4.340 0.001 0.000 0.204 44 Q C 1.988 177.829 176.000 -0.264 0.000 0.944 44 Q CA 0.570 56.223 55.803 -0.250 0.000 0.908 44 Q CB 0.306 28.869 28.738 -0.291 0.000 1.002 44 Q HN 0.381 nan 8.270 nan 0.000 0.493 45 L N -0.742 120.294 121.223 -0.312 0.000 2.354 45 L HA 0.039 4.380 4.340 0.001 0.000 0.212 45 L C 1.951 178.702 176.870 -0.199 0.000 1.091 45 L CA 0.015 54.696 54.840 -0.264 0.000 0.828 45 L CB -0.115 41.772 42.059 -0.286 0.000 0.973 45 L HN 0.091 nan 8.230 nan 0.000 0.461 46 I N 0.801 121.235 120.570 -0.226 0.000 2.394 46 I HA -0.129 4.042 4.170 0.001 0.000 0.251 46 I C 2.312 178.342 176.117 -0.146 0.000 1.136 46 I CA 1.181 62.325 61.300 -0.260 0.000 1.425 46 I CB -0.575 37.140 38.000 -0.475 0.000 1.079 46 I HN 0.113 nan 8.210 nan 0.000 0.425 47 G N 1.056 109.795 108.800 -0.102 0.000 2.514 47 G HA2 -0.222 3.739 3.960 0.001 0.000 0.217 47 G HA3 -0.222 3.739 3.960 0.001 0.000 0.217 47 G C -0.460 174.414 174.900 -0.044 0.000 1.198 47 G CA 1.024 46.095 45.100 -0.048 0.000 0.780 47 G HN 0.297 nan 8.290 nan 0.000 0.565 48 P HA -0.020 nan 4.420 nan 0.000 0.218 48 P C 2.071 179.344 177.300 -0.044 0.000 1.148 48 P CA 0.670 63.739 63.100 -0.051 0.000 0.822 48 P CB -0.107 31.555 31.700 -0.063 0.000 0.784 49 L N -1.026 120.162 121.223 -0.059 0.000 2.056 49 L HA -0.138 4.203 4.340 0.001 0.000 0.207 49 L C 2.815 179.674 176.870 -0.018 0.000 1.078 49 L CA 1.448 56.259 54.840 -0.047 0.000 0.749 49 L CB -0.569 41.446 42.059 -0.073 0.000 0.901 49 L HN -0.093 nan 8.230 nan 0.000 0.433 50 R N 0.291 120.788 120.500 -0.006 0.000 2.075 50 R HA -0.136 4.204 4.340 0.001 0.000 0.232 50 R C 2.000 178.312 176.300 0.021 0.000 1.126 50 R CA 1.536 57.657 56.100 0.035 0.000 0.963 50 R CB -0.045 30.301 30.300 0.077 0.000 0.858 50 R HN 0.359 nan 8.270 nan 0.000 0.435 51 N N 0.421 119.125 118.700 0.006 0.000 2.381 51 N HA -0.096 4.644 4.740 0.001 0.000 0.182 51 N C 1.039 176.548 175.510 -0.001 0.000 1.025 51 N CA 1.267 54.319 53.050 0.002 0.000 0.888 51 N CB -0.023 38.461 38.487 -0.005 0.000 0.965 51 N HN 0.293 nan 8.380 nan 0.000 0.438 52 A N -0.366 122.452 122.820 -0.005 0.000 2.275 52 A HA 0.461 4.782 4.320 0.001 0.000 0.212 52 A C 1.410 178.994 177.584 -0.000 0.000 1.201 52 A CA 0.551 52.584 52.037 -0.006 0.000 0.843 52 A CB -0.289 18.703 19.000 -0.012 0.000 0.873 52 A HN 0.256 nan 8.150 nan 0.000 0.492 53 G N -0.607 108.196 108.800 0.006 0.000 2.143 53 G HA2 -0.266 3.694 3.960 0.001 0.000 0.248 53 G HA3 -0.266 3.694 3.960 0.001 0.000 0.248 53 G C 0.693 175.601 174.900 0.013 0.000 0.991 53 G CA 0.551 45.658 45.100 0.011 0.000 0.689 53 G HN 0.463 nan 8.290 nan 0.000 0.522 54 I N -0.399 120.177 120.570 0.010 0.000 2.703 54 I HA 0.181 4.351 4.170 0.001 0.000 0.259 54 I C 1.456 177.586 176.117 0.021 0.000 1.151 54 I CA 1.316 62.621 61.300 0.008 0.000 1.470 54 I CB 0.201 38.199 38.000 -0.004 0.000 1.112 54 I HN 0.348 nan 8.210 nan 0.000 0.437 55 V N -1.897 118.039 119.914 0.036 0.000 3.102 55 V HA 0.546 4.666 4.120 0.001 0.000 0.312 55 V C -0.771 175.388 176.094 0.108 0.000 1.135 55 V CA -0.908 61.437 62.300 0.076 0.000 1.022 55 V CB 2.175 34.045 31.823 0.079 0.000 1.056 55 V HN 0.042 nan 8.190 nan 0.000 0.436 56 K N 1.602 122.086 120.400 0.139 0.000 2.397 56 K HA 0.644 4.965 4.320 0.001 0.000 0.253 56 K C -0.361 176.282 176.600 0.072 0.000 0.932 56 K CA -0.206 56.136 56.287 0.091 0.000 0.795 56 K CB 2.075 34.599 32.500 0.040 0.000 1.159 56 K HN 1.167 nan 8.250 nan 0.000 0.424 57 S N 4.501 120.191 115.700 -0.016 0.000 2.537 57 S HA 0.469 4.939 4.470 0.001 0.000 0.275 57 S C 0.034 174.504 174.600 -0.217 0.000 1.272 57 S CA -0.866 57.144 58.200 -0.318 0.000 1.050 57 S CB 0.715 63.769 63.200 -0.244 0.000 0.961 57 S HN 0.414 nan 8.310 nan 0.000 0.496 58 I N 2.259 122.666 120.570 -0.272 0.000 2.389 58 I HA 0.451 4.622 4.170 0.001 0.000 0.288 58 I C 1.003 177.034 176.117 -0.144 0.000 0.999 58 I CA -0.670 60.540 61.300 -0.151 0.000 1.129 58 I CB 0.553 38.489 38.000 -0.106 0.000 1.288 58 I HN 0.973 nan 8.210 nan 0.000 0.444 59 R N 3.599 124.046 120.500 -0.089 0.000 2.641 59 R HA 0.700 5.041 4.340 0.001 0.000 0.269 59 R C 0.654 176.933 176.300 -0.035 0.000 1.074 59 R CA 0.221 56.284 56.100 -0.063 0.000 1.133 59 R CB 0.015 30.291 30.300 -0.041 0.000 1.029 59 R HN 1.387 nan 8.270 nan 0.000 0.488 60 G N -1.721 107.067 108.800 -0.019 0.000 2.497 60 G HA2 0.419 4.379 3.960 0.001 0.000 0.686 60 G HA3 0.419 4.379 3.960 0.001 0.000 0.686 60 G C 0.844 175.764 174.900 0.032 0.000 1.288 60 G CA 0.182 45.293 45.100 0.018 0.000 0.899 60 G HN 1.734 nan 8.290 nan 0.000 0.608 61 A N -0.848 122.022 122.820 0.083 0.000 2.015 61 A HA 0.152 4.472 4.320 0.001 0.000 0.219 61 A C 1.475 179.016 177.584 -0.071 0.000 1.163 61 A CA 2.320 54.378 52.037 0.034 0.000 0.646 61 A CB -0.369 18.677 19.000 0.077 0.000 0.806 61 A HN 1.017 nan 8.150 nan 0.000 0.448 62 H N -0.644 118.413 119.070 -0.023 0.000 2.550 62 H HA 0.433 4.990 4.556 0.001 0.000 0.304 62 H C 1.140 176.447 175.328 -0.035 0.000 1.086 62 H CA -0.121 55.914 56.048 -0.022 0.000 1.089 62 H CB -0.223 29.528 29.762 -0.017 0.000 1.528 62 H HN 0.428 nan 8.280 nan 0.000 0.539 63 G N -1.119 107.694 108.800 0.020 0.000 2.641 63 G HA2 0.603 4.563 3.960 0.001 0.000 0.239 63 G HA3 0.603 4.563 3.960 0.001 0.000 0.239 63 G C 0.309 175.161 174.900 -0.081 0.000 1.402 63 G CA -0.169 44.905 45.100 -0.043 0.000 1.046 63 G HN 0.598 nan 8.290 nan 0.000 0.565 64 G N -2.312 106.370 108.800 -0.197 0.000 2.247 64 G HA2 0.252 4.213 3.960 0.001 0.000 0.229 64 G HA3 0.252 4.213 3.960 0.001 0.000 0.229 64 G C -1.625 172.983 174.900 -0.487 0.000 1.345 64 G CA -0.612 44.352 45.100 -0.226 0.000 1.100 64 G HN 0.741 nan 8.290 nan 0.000 0.473 65 Y N -0.445 119.856 120.300 0.001 0.000 2.524 65 Y HA 0.709 5.260 4.550 0.001 0.000 0.344 65 Y C 0.604 176.505 175.900 0.002 0.000 1.012 65 Y CA -0.290 57.810 58.100 -0.000 0.000 1.068 65 Y CB 2.441 40.898 38.460 -0.005 0.000 1.249 65 Y HN 0.941 nan 8.280 nan 0.000 0.468 66 V N 0.194 120.194 119.914 0.143 0.000 3.078 66 V HA 0.620 4.741 4.120 0.001 0.000 0.311 66 V C -1.195 174.950 176.094 0.085 0.000 1.138 66 V CA -1.306 61.047 62.300 0.088 0.000 1.007 66 V CB 1.859 33.707 31.823 0.043 0.000 1.045 66 V HN 0.645 nan 8.190 nan 0.000 0.432 67 L N 2.699 123.956 121.223 0.057 0.000 2.453 67 L HA 0.430 4.771 4.340 0.001 0.000 0.272 67 L C 0.411 177.302 176.870 0.036 0.000 1.182 67 L CA 0.622 55.488 54.840 0.042 0.000 0.858 67 L CB 0.379 42.455 42.059 0.029 0.000 1.120 67 L HN 0.968 nan 8.230 nan 0.000 0.474 68 N N 3.472 122.192 118.700 0.033 0.000 3.105 68 N HA 0.593 5.333 4.740 0.001 0.000 0.256 68 N C -0.327 175.193 175.510 0.017 0.000 1.174 68 N CA 0.706 53.772 53.050 0.026 0.000 1.030 68 N CB 0.132 38.636 38.487 0.028 0.000 1.305 68 N HN 0.884 nan 8.380 nan 0.000 0.509 69 G N 0.766 109.575 108.800 0.015 0.000 2.325 69 G HA2 -0.036 3.925 3.960 0.001 0.000 0.285 69 G HA3 -0.036 3.925 3.960 0.001 0.000 0.285 69 G C -1.950 172.957 174.900 0.010 0.000 1.303 69 G CA -0.954 44.153 45.100 0.011 0.000 0.970 69 G HN 0.329 nan 8.290 nan 0.000 0.490 70 D N 0.512 120.917 120.400 0.008 0.000 2.274 70 D HA 0.566 5.207 4.640 0.001 0.000 0.239 70 D C -1.078 175.226 176.300 0.007 0.000 1.104 70 D CA -2.111 51.894 54.000 0.007 0.000 0.840 70 D CB 1.969 42.773 40.800 0.006 0.000 1.100 70 D HN -0.028 nan 8.370 nan 0.000 0.477 71 P HA -0.119 nan 4.420 nan 0.000 0.218 71 P C 0.505 177.808 177.300 0.006 0.000 1.146 71 P CA 1.058 64.163 63.100 0.008 0.000 0.813 71 P CB 0.296 32.002 31.700 0.009 0.000 0.778 72 E N -0.652 119.551 120.200 0.005 0.000 2.481 72 E HA -0.018 4.333 4.350 0.001 0.000 0.195 72 E C 1.357 177.959 176.600 0.003 0.000 1.047 72 E CA 0.601 57.003 56.400 0.004 0.000 0.867 72 E CB -0.034 29.667 29.700 0.002 0.000 0.858 72 E HN 0.433 nan 8.360 nan 0.000 0.513 73 K N 0.214 120.616 120.400 0.004 0.000 2.387 73 K HA 0.226 4.547 4.320 0.001 0.000 0.197 73 K C 0.753 177.355 176.600 0.003 0.000 1.127 73 K CA -0.043 56.245 56.287 0.003 0.000 0.950 73 K CB 0.879 33.381 32.500 0.003 0.000 1.017 73 K HN -0.039 nan 8.250 nan 0.000 0.519 74 I N 3.316 123.888 120.570 0.003 0.000 2.533 74 I HA -0.038 4.133 4.170 0.001 0.000 0.284 74 I C 0.675 176.793 176.117 0.001 0.000 1.109 74 I CA -0.025 61.276 61.300 0.002 0.000 1.412 74 I CB 0.824 38.825 38.000 0.003 0.000 1.396 74 I HN 0.189 nan 8.210 nan 0.000 0.543 75 T N 2.421 116.975 114.554 -0.001 0.000 2.936 75 T HA 0.530 4.881 4.350 0.001 0.000 0.282 75 T C 1.053 175.750 174.700 -0.005 0.000 1.003 75 T CA -0.333 61.766 62.100 -0.002 0.000 1.005 75 T CB 1.866 70.733 68.868 -0.003 0.000 1.097 75 T HN 0.586 nan 8.240 nan 0.000 0.532 76 A N 0.994 123.810 122.820 -0.006 0.000 1.940 76 A HA 0.147 4.467 4.320 0.001 0.000 0.219 76 A C 2.416 179.991 177.584 -0.015 0.000 1.176 76 A CA 1.894 53.924 52.037 -0.011 0.000 0.631 76 A CB -1.710 17.281 19.000 -0.015 0.000 0.814 76 A HN 1.122 nan 8.150 nan 0.000 0.446 77 G N -0.175 108.618 108.800 -0.013 0.000 2.422 77 G HA2 -0.252 3.708 3.960 0.001 0.000 0.218 77 G HA3 -0.252 3.708 3.960 0.001 0.000 0.218 77 G C 1.138 176.029 174.900 -0.014 0.000 1.146 77 G CA 1.184 46.276 45.100 -0.014 0.000 0.769 77 G HN 0.468 nan 8.290 nan 0.000 0.547 78 D N 0.824 121.217 120.400 -0.012 0.000 2.106 78 D HA -0.135 4.505 4.640 0.001 0.000 0.191 78 D C 2.552 178.842 176.300 -0.017 0.000 0.997 78 D CA 0.807 54.800 54.000 -0.012 0.000 0.834 78 D CB -0.127 40.668 40.800 -0.008 0.000 0.956 78 D HN 0.208 nan 8.370 nan 0.000 0.448 79 I N 0.967 121.527 120.570 -0.017 0.000 2.163 79 I HA -0.184 3.987 4.170 0.001 0.000 0.240 79 I C 2.476 178.577 176.117 -0.028 0.000 1.081 79 I CA 0.632 61.919 61.300 -0.022 0.000 1.353 79 I CB -1.019 36.970 38.000 -0.018 0.000 1.054 79 I HN 0.009 nan 8.210 nan 0.000 0.407 80 I N 0.917 121.471 120.570 -0.027 0.000 2.179 80 I HA -0.213 3.958 4.170 0.001 0.000 0.242 80 I C 2.657 178.753 176.117 -0.034 0.000 1.088 80 I CA 1.382 62.663 61.300 -0.033 0.000 1.357 80 I CB -1.019 36.962 38.000 -0.033 0.000 1.051 80 I HN 0.291 nan 8.210 nan 0.000 0.409 81 R N -0.304 120.179 120.500 -0.028 0.000 2.189 81 R HA -0.053 4.288 4.340 0.001 0.000 0.218 81 R C 2.104 178.387 176.300 -0.029 0.000 1.074 81 R CA 1.201 57.285 56.100 -0.027 0.000 0.991 81 R CB -0.450 29.837 30.300 -0.021 0.000 0.883 81 R HN 0.347 nan 8.270 nan 0.000 0.457 82 T N 1.396 115.932 114.554 -0.030 0.000 2.777 82 T HA -0.027 4.324 4.350 0.001 0.000 0.266 82 T C 1.820 176.494 174.700 -0.043 0.000 1.040 82 T CA 0.981 63.061 62.100 -0.033 0.000 1.141 82 T CB 0.071 68.920 68.868 -0.033 0.000 0.868 82 T HN 0.144 nan 8.240 nan 0.000 0.444 83 L N -0.441 120.753 121.223 -0.048 0.000 2.470 83 L HA 0.220 4.560 4.340 0.001 0.000 0.219 83 L C 0.893 177.728 176.870 -0.059 0.000 1.071 83 L CA 0.349 55.153 54.840 -0.062 0.000 0.850 83 L CB 0.249 42.266 42.059 -0.070 0.000 1.040 83 L HN 0.084 nan 8.230 nan 0.000 0.475 84 E N 0.636 120.805 120.200 -0.051 0.000 2.277 84 E HA 0.279 4.630 4.350 0.001 0.000 0.274 84 E C 0.014 176.589 176.600 -0.041 0.000 1.022 84 E CA -0.171 56.199 56.400 -0.049 0.000 0.853 84 E CB 1.450 31.121 29.700 -0.049 0.000 1.086 84 E HN 0.093 nan 8.360 nan 0.000 0.397 85 G N 2.314 111.090 108.800 -0.039 0.000 2.750 85 G HA2 0.110 4.071 3.960 0.001 0.000 0.250 85 G HA3 0.110 4.071 3.960 0.001 0.000 0.250 85 G C -2.160 172.722 174.900 -0.031 0.000 1.230 85 G CA -0.719 44.361 45.100 -0.033 0.000 0.883 85 G HN 0.285 nan 8.290 nan 0.000 0.573 86 P HA 0.110 nan 4.420 nan 0.000 0.264 86 P C -0.368 176.915 177.300 -0.028 0.000 1.183 86 P CA 0.389 63.475 63.100 -0.025 0.000 0.763 86 P CB 0.475 32.162 31.700 -0.021 0.000 0.807 87 I N 3.159 123.713 120.570 -0.028 0.000 2.339 87 I HA 0.160 4.330 4.170 0.001 0.000 0.290 87 I C -0.133 175.965 176.117 -0.032 0.000 0.994 87 I CA -0.815 60.466 61.300 -0.032 0.000 1.191 87 I CB 1.464 39.445 38.000 -0.032 0.000 1.343 87 I HN -0.006 nan 8.210 nan 0.000 0.458 88 V N 7.111 127.001 119.914 -0.039 0.000 2.432 88 V HA 0.049 4.169 4.120 0.001 0.000 0.271 88 V C 0.821 176.881 176.094 -0.058 0.000 1.046 88 V CA -0.285 61.986 62.300 -0.049 0.000 0.945 88 V CB 1.426 33.214 31.823 -0.059 0.000 0.992 88 V HN 0.629 nan 8.190 nan 0.000 0.471 89 L N 6.447 127.635 121.223 -0.058 0.000 2.068 89 L HA 0.312 4.652 4.340 0.001 0.000 0.204 89 L C 0.564 177.362 176.870 -0.120 0.000 1.076 89 L CA 1.783 56.586 54.840 -0.061 0.000 0.753 89 L CB 0.463 42.505 42.059 -0.028 0.000 0.910 89 L HN 0.489 nan 8.230 nan 0.000 0.439 90 V N -0.670 119.134 119.914 -0.183 0.000 3.077 90 V HA 0.377 4.498 4.120 0.001 0.000 0.299 90 V C -1.448 174.435 176.094 -0.351 0.000 1.276 90 V CA -0.776 61.312 62.300 -0.354 0.000 0.993 90 V CB 2.023 33.474 31.823 -0.620 0.000 1.076 90 V HN 0.306 nan 8.190 nan 0.000 0.434 91 E N 3.224 123.200 120.200 -0.373 0.000 2.171 91 E HA 0.621 4.972 4.350 0.001 0.000 0.271 91 E C -0.546 175.869 176.600 -0.309 0.000 0.916 91 E CA -0.312 55.932 56.400 -0.261 0.000 0.774 91 E CB 2.002 31.608 29.700 -0.156 0.000 1.128 91 E HN 0.799 nan 8.360 nan 0.000 0.403 95 D N 1.231 121.658 120.400 0.045 0.000 2.312 95 D HA 0.033 4.674 4.640 0.001 0.000 0.211 95 D C 0.683 177.011 176.300 0.047 0.000 0.964 95 D CA 0.732 54.757 54.000 0.040 0.000 0.877 95 D CB -0.289 40.532 40.800 0.035 0.000 0.924 95 D HN 0.656 nan 8.370 nan 0.000 0.515 96 E N 0.481 120.723 120.200 0.070 0.000 2.437 96 E HA 0.100 4.451 4.350 0.001 0.000 0.263 96 E C -0.078 176.548 176.600 0.045 0.000 1.030 96 E CA 0.351 56.797 56.400 0.077 0.000 0.934 96 E CB 0.656 30.446 29.700 0.150 0.000 0.943 96 E HN 0.323 nan 8.360 nan 0.000 0.444 97 E N 0.241 120.451 120.200 0.016 0.000 2.254 97 E HA 0.306 4.656 4.350 0.001 0.000 0.258 97 E C 0.653 177.240 176.600 -0.022 0.000 1.033 97 E CA -0.314 56.085 56.400 -0.002 0.000 0.893 97 E CB 1.027 30.720 29.700 -0.010 0.000 1.204 97 E HN 0.570 nan 8.360 nan 0.000 0.425 98 A N 1.007 123.813 122.820 -0.022 0.000 1.948 98 A HA -0.251 4.070 4.320 0.001 0.000 0.220 98 A C 2.106 179.648 177.584 -0.070 0.000 1.177 98 A CA 2.299 54.317 52.037 -0.032 0.000 0.636 98 A CB -1.013 17.974 19.000 -0.022 0.000 0.815 98 A HN 0.626 nan 8.150 nan 0.000 0.449 99 A N -1.063 121.710 122.820 -0.079 0.000 1.933 99 A HA -0.211 4.110 4.320 0.001 0.000 0.218 99 A C 2.149 179.615 177.584 -0.196 0.000 1.175 99 A CA 1.630 53.601 52.037 -0.111 0.000 0.628 99 A CB -0.492 18.455 19.000 -0.088 0.000 0.814 99 A HN 0.659 nan 8.150 nan 0.000 0.444 100 Q N -0.881 118.785 119.800 -0.223 0.000 2.083 100 Q HA -0.098 4.242 4.340 0.001 0.000 0.198 100 Q C 2.327 177.914 176.000 -0.687 0.000 0.969 100 Q CA 1.083 56.622 55.803 -0.439 0.000 0.838 100 Q CB -0.160 28.405 28.738 -0.288 0.000 0.900 100 Q HN 0.612 nan 8.270 nan 0.000 0.436 101 R N 0.540 120.843 120.500 -0.329 0.000 2.120 101 R HA -0.177 4.164 4.340 0.001 0.000 0.234 101 R C 2.095 178.305 176.300 -0.151 0.000 1.123 101 R CA 1.261 57.262 56.100 -0.165 0.000 0.975 101 R CB -0.098 30.221 30.300 0.033 0.000 0.866 101 R HN 0.206 nan 8.270 nan 0.000 0.446 102 E N 1.202 121.300 120.200 -0.169 0.000 2.118 102 E HA -0.201 4.149 4.350 0.001 0.000 0.195 102 E C 1.731 178.245 176.600 -0.144 0.000 0.992 102 E CA 0.936 57.267 56.400 -0.116 0.000 0.804 102 E CB -0.195 29.444 29.700 -0.103 0.000 0.741 102 E HN 0.149 nan 8.360 nan 0.000 0.458 103 L N -0.393 120.640 121.223 -0.316 0.000 2.017 103 L HA -0.070 4.271 4.340 0.001 0.000 0.208 103 L C 1.998 178.839 176.870 -0.049 0.000 1.073 103 L CA 1.979 56.641 54.840 -0.297 0.000 0.745 103 L CB -0.820 40.888 42.059 -0.584 0.000 0.894 103 L HN 0.356 nan 8.230 nan 0.000 0.432 104 W N -0.821 120.485 121.300 0.010 0.000 2.358 104 W HA -0.179 4.481 4.660 0.000 0.000 0.303 104 W C 2.343 178.867 176.519 0.008 0.000 1.208 104 W CA 0.694 58.045 57.345 0.010 0.000 1.274 104 W CB -0.914 28.551 29.460 0.008 0.000 1.138 104 W HN 0.058 nan 8.180 nan 0.000 0.515 105 T N 0.546 115.226 114.554 0.211 0.000 2.684 105 T HA -0.154 4.196 4.350 0.001 0.000 0.267 105 T C 1.101 175.854 174.700 0.088 0.000 1.036 105 T CA 0.970 63.142 62.100 0.119 0.000 1.148 105 T CB -0.318 68.589 68.868 0.065 0.000 0.863 105 T HN 0.031 nan 8.240 nan 0.000 0.436 109 N N 1.882 120.611 118.700 0.050 0.000 2.149 109 N HA -0.065 4.675 4.740 0.001 0.000 0.188 109 N C 1.577 177.106 175.510 0.030 0.000 1.019 109 N CA 1.891 54.962 53.050 0.035 0.000 0.857 109 N CB -0.257 38.249 38.487 0.032 0.000 0.997 109 N HN 0.408 nan 8.380 nan 0.000 0.426 110 A N 0.440 123.282 122.820 0.037 0.000 1.898 110 A HA -0.040 4.280 4.320 0.001 0.000 0.216 110 A C 2.469 180.069 177.584 0.025 0.000 1.181 110 A CA 1.192 53.248 52.037 0.032 0.000 0.620 110 A CB -0.655 18.368 19.000 0.039 0.000 0.819 110 A HN 0.107 nan 8.150 nan 0.000 0.442 111 V N -0.072 119.857 119.914 0.027 0.000 2.453 111 V HA -0.194 3.927 4.120 0.001 0.000 0.247 111 V C 2.611 178.709 176.094 0.007 0.000 1.048 111 V CA 2.090 64.398 62.300 0.014 0.000 1.049 111 V CB -0.789 31.042 31.823 0.013 0.000 0.672 111 V HN 0.674 nan 8.190 nan 0.000 0.457 112 R N 0.330 120.837 120.500 0.011 0.000 2.081 112 R HA -0.198 4.143 4.340 0.001 0.000 0.235 112 R C 1.999 178.302 176.300 0.005 0.000 1.131 112 R CA 2.162 58.266 56.100 0.006 0.000 0.960 112 R CB -0.361 29.945 30.300 0.010 0.000 0.856 112 R HN 0.477 nan 8.270 nan 0.000 0.436 113 D N -0.101 120.305 120.400 0.010 0.000 2.123 113 D HA -0.139 4.501 4.640 0.001 0.000 0.196 113 D C 1.949 178.252 176.300 0.006 0.000 0.992 113 D CA 1.269 55.274 54.000 0.008 0.000 0.833 113 D CB -0.225 40.582 40.800 0.012 0.000 0.954 113 D HN 0.105 nan 8.370 nan 0.000 0.455 114 V N 1.032 120.949 119.914 0.005 0.000 2.287 114 V HA -0.228 3.892 4.120 0.001 0.000 0.248 114 V C 2.667 178.758 176.094 -0.005 0.000 1.053 114 V CA 1.180 63.480 62.300 0.000 0.000 1.027 114 V CB -0.485 31.336 31.823 -0.003 0.000 0.646 114 V HN 0.231 nan 8.190 nan 0.000 0.447 115 L N -0.156 121.063 121.223 -0.008 0.000 2.042 115 L HA -0.206 4.134 4.340 0.001 0.000 0.210 115 L C 2.180 179.046 176.870 -0.007 0.000 1.076 115 L CA 1.681 56.514 54.840 -0.011 0.000 0.749 115 L CB -0.549 41.503 42.059 -0.013 0.000 0.893 115 L HN 0.397 nan 8.230 nan 0.000 0.432 116 D N -1.174 119.224 120.400 -0.003 0.000 2.333 116 D HA -0.080 4.561 4.640 0.001 0.000 0.208 116 D C 1.834 178.134 176.300 0.000 0.000 0.984 116 D CA 0.721 54.720 54.000 -0.001 0.000 0.873 116 D CB 0.248 41.048 40.800 0.000 0.000 0.935 116 D HN 0.418 nan 8.370 nan 0.000 0.521 117 Q N -0.529 119.272 119.800 0.001 0.000 2.246 117 Q HA 0.137 4.478 4.340 0.001 0.000 0.222 117 Q C -0.187 175.814 176.000 0.003 0.000 0.851 117 Q CA 0.229 56.034 55.803 0.003 0.000 0.945 117 Q CB 1.181 29.922 28.738 0.005 0.000 1.122 117 Q HN -0.037 nan 8.270 nan 0.000 0.508 118 T N 1.956 116.511 114.554 0.001 0.000 2.744 118 T HA 0.271 4.622 4.350 0.001 0.000 0.291 118 T C 0.238 174.939 174.700 0.002 0.000 0.957 118 T CA -0.404 61.697 62.100 0.002 0.000 1.002 118 T CB 1.166 70.034 68.868 -0.000 0.000 0.919 118 T HN 0.188 nan 8.240 nan 0.000 0.468 119 T N 0.979 115.535 114.554 0.004 0.000 2.912 119 T HA 0.492 4.842 4.350 0.001 0.000 0.280 119 T C 1.621 176.326 174.700 0.008 0.000 0.989 119 T CA -1.053 61.050 62.100 0.005 0.000 0.995 119 T CB 0.653 69.524 68.868 0.004 0.000 1.077 119 T HN 0.370 nan 8.240 nan 0.000 0.531 120 L N 0.570 121.798 121.223 0.008 0.000 2.083 120 L HA -0.107 4.233 4.340 0.001 0.000 0.209 120 L C 3.117 179.997 176.870 0.017 0.000 1.083 120 L CA 1.300 56.148 54.840 0.013 0.000 0.752 120 L CB -0.852 41.214 42.059 0.012 0.000 0.899 120 L HN 0.747 nan 8.230 nan 0.000 0.433 121 S N -0.244 115.463 115.700 0.011 0.000 2.370 121 S HA -0.198 4.272 4.470 0.001 0.000 0.226 121 S C 1.546 176.149 174.600 0.005 0.000 1.033 121 S CA 1.476 59.680 58.200 0.007 0.000 1.011 121 S CB -0.343 62.858 63.200 0.002 0.000 0.852 121 S HN 0.449 nan 8.310 nan 0.000 0.457 122 D N 1.610 122.014 120.400 0.007 0.000 2.104 122 D HA -0.075 4.565 4.640 0.001 0.000 0.194 122 D C 1.920 178.234 176.300 0.024 0.000 0.994 122 D CA 0.875 54.880 54.000 0.009 0.000 0.830 122 D CB -0.442 40.364 40.800 0.011 0.000 0.959 122 D HN 0.319 nan 8.370 nan 0.000 0.452 123 L N 0.226 121.470 121.223 0.035 0.000 2.046 123 L HA -0.132 4.209 4.340 0.001 0.000 0.208 123 L C 2.599 179.534 176.870 0.108 0.000 1.077 123 L CA 0.633 55.512 54.840 0.065 0.000 0.747 123 L CB -0.397 41.690 42.059 0.047 0.000 0.896 123 L HN 0.043 nan 8.230 nan 0.000 0.432 124 L N -0.306 120.959 121.223 0.070 0.000 2.131 124 L HA -0.205 4.135 4.340 0.001 0.000 0.210 124 L C 2.547 179.410 176.870 -0.012 0.000 1.092 124 L CA 1.306 56.194 54.840 0.081 0.000 0.759 124 L CB -0.409 41.674 42.059 0.039 0.000 0.903 124 L HN 0.245 nan 8.230 nan 0.000 0.435 125 K N -0.575 119.772 120.400 -0.088 0.000 2.155 125 K HA -0.105 4.215 4.320 0.001 0.000 0.203 125 K C 0.160 176.457 176.600 -0.506 0.000 1.052 125 K CA 0.695 56.831 56.287 -0.252 0.000 0.948 125 K CB -0.320 32.103 32.500 -0.127 0.000 0.728 125 K HN 0.481 nan 8.250 nan 0.000 0.448 126 H N -0.118 118.964 119.070 0.020 0.000 2.394 126 H HA -0.148 4.409 4.556 0.001 0.000 0.322 126 H C 0.283 175.629 175.328 0.030 0.000 1.012 126 H CA 0.484 56.548 56.048 0.026 0.000 1.084 126 H CB -2.420 27.361 29.762 0.033 0.000 1.597 126 H HN 0.190 nan 8.280 nan 0.000 0.375 127 S N -1.100 114.622 115.700 0.035 0.000 2.556 127 S HA 0.131 4.602 4.470 0.001 0.000 0.216 127 S C 0.547 175.184 174.600 0.062 0.000 0.970 127 S CA 0.080 58.295 58.200 0.025 0.000 0.912 127 S CB 0.557 63.747 63.200 -0.016 0.000 0.790 127 S HN 0.582 nan 8.310 nan 0.000 0.504 128 T N 3.219 117.823 114.554 0.082 0.000 2.856 128 T HA 0.283 4.633 4.350 0.001 0.000 0.292 128 T C -0.580 174.177 174.700 0.096 0.000 0.980 128 T CA -0.425 61.722 62.100 0.078 0.000 1.091 128 T CB 1.077 69.990 68.868 0.075 0.000 0.936 128 T HN 0.192 nan 8.240 nan 0.000 0.503 129 D N 1.789 122.237 120.400 0.081 0.000 2.382 129 D HA 0.039 4.679 4.640 0.001 0.000 0.259 129 D C 1.443 177.804 176.300 0.101 0.000 1.224 129 D CA -0.058 53.990 54.000 0.080 0.000 0.894 129 D CB 0.771 41.605 40.800 0.057 0.000 1.127 129 D HN 0.501 nan 8.370 nan 0.000 0.487 130 S N 3.464 119.234 115.700 0.117 0.000 2.419 130 S HA -0.190 4.280 4.470 0.001 0.000 0.233 130 S C 0.859 175.506 174.600 0.079 0.000 1.016 130 S CA 1.201 59.502 58.200 0.168 0.000 0.974 130 S CB -0.411 62.901 63.200 0.188 0.000 0.786 130 S HN 0.745 nan 8.310 nan 0.000 0.492 131 E N -0.978 119.241 120.200 0.031 0.000 3.673 131 E HA -0.172 4.178 4.350 0.001 0.000 0.309 131 E C -1.095 175.467 176.600 -0.062 0.000 0.819 131 E CA 0.608 57.007 56.400 -0.002 0.000 1.111 131 E CB -1.897 27.816 29.700 0.023 0.000 1.561 131 E HN 0.404 nan 8.360 nan 0.000 0.450 132 L N 2.020 123.169 121.223 -0.123 0.000 2.385 132 L HA 0.065 4.406 4.340 0.001 0.000 0.285 132 L C 1.950 178.751 176.870 -0.115 0.000 1.125 132 L CA 1.423 56.151 54.840 -0.186 0.000 0.890 132 L CB 0.349 42.219 42.059 -0.314 0.000 1.251 132 L HN 0.215 nan 8.230 nan 0.000 0.445 133 T N -1.189 113.314 114.554 -0.084 0.000 2.849 133 T HA -0.077 4.273 4.350 0.001 0.000 0.270 133 T C 0.465 175.110 174.700 -0.091 0.000 1.066 133 T CA 1.245 63.305 62.100 -0.067 0.000 1.130 133 T CB -0.179 68.660 68.868 -0.049 0.000 0.864 133 T HN 0.666 nan 8.240 nan 0.000 0.481 134 D N -1.383 118.940 120.400 -0.128 0.000 2.769 134 D HA 0.422 5.063 4.640 0.001 0.000 0.309 134 D C 0.337 176.481 176.300 -0.260 0.000 1.315 134 D CA -0.045 53.847 54.000 -0.179 0.000 0.780 134 D CB 0.927 41.646 40.800 -0.135 0.000 1.312 134 D HN 0.719 nan 8.370 nan 0.000 0.437 135 G N -1.019 107.538 108.800 -0.404 0.000 2.698 135 G HA2 -0.050 3.911 3.960 0.001 0.000 0.233 135 G HA3 -0.050 3.911 3.960 0.001 0.000 0.233 135 G C -1.433 173.059 174.900 -0.680 0.000 1.352 135 G CA 0.129 44.915 45.100 -0.524 0.000 0.879 135 G HN 0.600 nan 8.290 nan 0.000 0.567 139 Y N 3.803 124.154 120.300 0.086 0.000 2.310 139 Y HA 0.674 5.224 4.550 0.001 0.000 0.326 139 Y C 0.867 176.816 175.900 0.081 0.000 1.151 139 Y CA -1.102 57.037 58.100 0.065 0.000 1.195 139 Y CB 0.933 39.402 38.460 0.016 0.000 1.210 139 Y HN 0.480 nan 8.280 nan 0.000 0.483 140 I N 0.000 120.712 120.570 0.237 0.000 2.984 140 I HA 0.000 4.170 4.170 0.001 0.000 0.288 140 I CA 0.000 61.398 61.300 0.163 0.000 1.566 140 I CB 0.000 38.080 38.000 0.134 0.000 1.214 140 I HN 0.000 nan 8.210 nan 0.000 0.494