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 3mkb_1_C DATA FIRST_RESID 1 DATA SEQUENCE AFTGVERSTI GAIAKILAST PEAYGAEALA RLFATHPGAK SYFDYADYSA DATA SEQUENCE AGAKVQLHGG KVIRAVVSAA EHDDDLHAHL MVLAVTHGKK LLVDPSNFPM DATA SEQUENCE LSECILVTLA THLAEFSPAT HCAVDKLLSA ISSELSSKYR 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 A HA 0.000 nan 4.320 nan 0.000 0.244 1 A C 0.000 177.255 177.584 -0.548 0.000 1.274 1 A CA 0.000 51.844 52.037 -0.321 0.000 0.836 1 A CB 0.000 18.843 19.000 -0.262 0.000 0.831 2 F N 2.001 121.947 119.950 -0.008 0.000 2.403 2 F HA 0.477 5.014 4.527 0.017 0.000 0.355 2 F C 1.279 177.072 175.800 -0.012 0.000 1.119 2 F CA -0.181 57.813 58.000 -0.010 0.000 1.007 2 F CB 1.908 40.902 39.000 -0.009 0.000 1.194 2 F HN 0.446 nan 8.300 nan 0.000 0.443 3 T N -0.704 113.921 114.554 0.118 0.000 2.903 3 T HA 0.158 4.519 4.350 0.018 0.000 0.314 3 T C 1.484 176.233 174.700 0.082 0.000 1.078 3 T CA -0.119 62.024 62.100 0.071 0.000 1.114 3 T CB 1.383 70.273 68.868 0.038 0.000 0.987 3 T HN 0.754 nan 8.240 nan 0.000 0.548 4 G N 0.614 109.443 108.800 0.048 0.000 2.475 4 G HA2 -0.161 3.810 3.960 0.018 0.000 0.220 4 G HA3 -0.161 3.810 3.960 0.018 0.000 0.220 4 G C 1.390 176.305 174.900 0.026 0.000 1.125 4 G CA 0.741 45.861 45.100 0.033 0.000 0.755 4 G HN 0.661 nan 8.290 nan 0.000 0.565 5 V N 0.345 120.275 119.914 0.026 0.000 2.358 5 V HA -0.132 3.999 4.120 0.018 0.000 0.246 5 V C 2.664 178.775 176.094 0.029 0.000 1.047 5 V CA 2.120 64.431 62.300 0.019 0.000 1.035 5 V CB -0.344 31.487 31.823 0.012 0.000 0.658 5 V HN 0.467 nan 8.190 nan 0.000 0.452 6 E N -0.185 120.051 120.200 0.059 0.000 2.077 6 E HA -0.201 4.160 4.350 0.018 0.000 0.193 6 E C 2.480 179.114 176.600 0.056 0.000 0.989 6 E CA 1.098 57.554 56.400 0.092 0.000 0.800 6 E CB -0.155 29.657 29.700 0.187 0.000 0.746 6 E HN 0.524 nan 8.360 nan 0.000 0.452 7 R N 0.336 120.862 120.500 0.042 0.000 2.091 7 R HA -0.132 4.219 4.340 0.018 0.000 0.238 7 R C 2.628 178.898 176.300 -0.051 0.000 1.136 7 R CA 1.431 57.505 56.100 -0.043 0.000 0.959 7 R CB -0.454 29.830 30.300 -0.027 0.000 0.856 7 R HN 0.058 nan 8.270 nan 0.000 0.437 8 S N -0.053 115.634 115.700 -0.021 0.000 2.355 8 S HA -0.125 4.356 4.470 0.018 0.000 0.222 8 S C 1.862 176.450 174.600 -0.020 0.000 1.031 8 S CA 1.801 59.988 58.200 -0.022 0.000 0.993 8 S CB -0.224 62.971 63.200 -0.010 0.000 0.859 8 S HN 0.320 nan 8.310 nan 0.000 0.453 9 T N 2.801 117.350 114.554 -0.007 0.000 2.684 9 T HA -0.032 4.329 4.350 0.018 0.000 0.267 9 T C 1.765 176.460 174.700 -0.008 0.000 1.036 9 T CA 1.697 63.797 62.100 -0.000 0.000 1.148 9 T CB -0.545 68.328 68.868 0.009 0.000 0.863 9 T HN 0.416 nan 8.240 nan 0.000 0.436 10 I N 1.424 121.979 120.570 -0.025 0.000 2.151 10 I HA -0.181 4.000 4.170 0.018 0.000 0.243 10 I C 2.928 179.003 176.117 -0.069 0.000 1.080 10 I CA 1.467 62.734 61.300 -0.055 0.000 1.339 10 I CB -0.843 37.079 38.000 -0.129 0.000 1.039 10 I HN 0.345 nan 8.210 nan 0.000 0.409 11 G N 0.334 109.089 108.800 -0.074 0.000 2.440 11 G HA2 -0.265 3.706 3.960 0.018 0.000 0.218 11 G HA3 -0.265 3.706 3.960 0.018 0.000 0.218 11 G C 1.836 176.706 174.900 -0.051 0.000 1.154 11 G CA 0.920 45.977 45.100 -0.070 0.000 0.767 11 G HN 0.517 nan 8.290 nan 0.000 0.552 12 A N 0.972 123.771 122.820 -0.034 0.000 1.873 12 A HA 0.063 4.394 4.320 0.018 0.000 0.215 12 A C 2.354 179.922 177.584 -0.028 0.000 1.186 12 A CA 1.369 53.392 52.037 -0.023 0.000 0.616 12 A CB -0.284 18.713 19.000 -0.006 0.000 0.823 12 A HN 0.276 nan 8.150 nan 0.000 0.442 13 I N 0.201 120.757 120.570 -0.024 0.000 2.208 13 I HA -0.267 3.914 4.170 0.018 0.000 0.245 13 I C 2.925 178.988 176.117 -0.089 0.000 1.097 13 I CA 1.519 62.794 61.300 -0.043 0.000 1.363 13 I CB -1.629 36.368 38.000 -0.004 0.000 1.051 13 I HN 0.369 nan 8.210 nan 0.000 0.413 14 A N 0.762 123.536 122.820 -0.076 0.000 1.940 14 A HA -0.204 4.127 4.320 0.018 0.000 0.219 14 A C 2.304 179.842 177.584 -0.078 0.000 1.176 14 A CA 1.504 53.491 52.037 -0.083 0.000 0.631 14 A CB -0.360 18.594 19.000 -0.076 0.000 0.814 14 A HN 0.214 nan 8.150 nan 0.000 0.446 15 K N -0.083 120.279 120.400 -0.063 0.000 2.097 15 K HA 0.017 4.348 4.320 0.018 0.000 0.205 15 K C 1.842 178.413 176.600 -0.048 0.000 1.050 15 K CA 1.078 57.337 56.287 -0.046 0.000 0.938 15 K CB -0.601 31.879 32.500 -0.033 0.000 0.718 15 K HN 0.638 nan 8.250 nan 0.000 0.442 16 I N 0.698 121.227 120.570 -0.069 0.000 2.099 16 I HA -0.304 3.877 4.170 0.018 0.000 0.239 16 I C 2.111 178.137 176.117 -0.152 0.000 1.066 16 I CA 0.956 62.206 61.300 -0.084 0.000 1.324 16 I CB -0.385 37.547 38.000 -0.113 0.000 1.037 16 I HN 0.031 nan 8.210 nan 0.000 0.401 17 L N 1.085 122.138 121.223 -0.283 0.000 2.079 17 L HA -0.165 4.186 4.340 0.018 0.000 0.210 17 L C 2.717 179.534 176.870 -0.089 0.000 1.081 17 L CA 2.033 56.660 54.840 -0.356 0.000 0.752 17 L CB -1.474 40.397 42.059 -0.314 0.000 0.896 17 L HN 0.226 nan 8.230 nan 0.000 0.433 18 A N -1.810 120.974 122.820 -0.060 0.000 2.019 18 A HA -0.173 4.158 4.320 0.018 0.000 0.219 18 A C 2.461 180.055 177.584 0.015 0.000 1.164 18 A CA 1.790 53.818 52.037 -0.015 0.000 0.644 18 A CB -0.522 18.466 19.000 -0.021 0.000 0.805 18 A HN 0.459 nan 8.150 nan 0.000 0.449 19 S N -0.733 114.984 115.700 0.030 0.000 2.406 19 S HA -0.022 4.459 4.470 0.018 0.000 0.228 19 S C 0.621 175.260 174.600 0.065 0.000 1.020 19 S CA 1.455 59.682 58.200 0.046 0.000 0.965 19 S CB 0.021 63.250 63.200 0.048 0.000 0.798 19 S HN 0.643 nan 8.310 nan 0.000 0.488 20 T N 1.090 115.721 114.554 0.129 0.000 3.954 20 T HA 0.218 4.578 4.350 0.018 0.000 0.226 20 T C -2.423 172.380 174.700 0.172 0.000 1.049 20 T CA -0.860 61.303 62.100 0.105 0.000 1.481 20 T CB 1.346 70.222 68.868 0.014 0.000 0.853 20 T HN 0.082 nan 8.240 nan 0.000 0.632 21 P HA -0.101 nan 4.420 nan 0.000 0.216 21 P C 1.348 178.691 177.300 0.071 0.000 1.153 21 P CA 1.245 64.406 63.100 0.101 0.000 0.848 21 P CB 0.446 32.174 31.700 0.047 0.000 0.787 22 E N 0.051 120.266 120.200 0.026 0.000 2.077 22 E HA -0.139 4.222 4.350 0.018 0.000 0.193 22 E C 2.240 178.821 176.600 -0.033 0.000 0.989 22 E CA 1.187 57.585 56.400 -0.003 0.000 0.800 22 E CB -0.587 29.106 29.700 -0.011 0.000 0.746 22 E HN 0.143 nan 8.360 nan 0.000 0.452 23 A N 1.131 123.902 122.820 -0.082 0.000 1.859 23 A HA -0.241 4.090 4.320 0.018 0.000 0.217 23 A C 1.997 179.443 177.584 -0.230 0.000 1.198 23 A CA 1.745 53.661 52.037 -0.201 0.000 0.629 23 A CB -1.111 17.674 19.000 -0.358 0.000 0.830 23 A HN 0.265 nan 8.150 nan 0.000 0.446 24 Y N -0.114 120.116 120.300 -0.118 0.000 2.145 24 Y HA -0.070 4.490 4.550 0.017 0.000 0.286 24 Y C 2.878 178.733 175.900 -0.074 0.000 1.145 24 Y CA 1.225 59.258 58.100 -0.112 0.000 1.148 24 Y CB -1.002 37.389 38.460 -0.115 0.000 0.981 24 Y HN 0.331 nan 8.280 nan 0.000 0.507 25 G N -0.796 108.056 108.800 0.087 0.000 2.402 25 G HA2 -0.177 3.794 3.960 0.018 0.000 0.216 25 G HA3 -0.177 3.794 3.960 0.018 0.000 0.216 25 G C 1.902 176.787 174.900 -0.024 0.000 1.162 25 G CA 0.889 45.994 45.100 0.008 0.000 0.777 25 G HN 0.471 nan 8.290 nan 0.000 0.539 26 A N 0.670 123.479 122.820 -0.017 0.000 1.902 26 A HA -0.026 4.305 4.320 0.018 0.000 0.217 26 A C 2.132 179.710 177.584 -0.009 0.000 1.181 26 A CA 2.007 54.038 52.037 -0.011 0.000 0.623 26 A CB -0.446 18.546 19.000 -0.013 0.000 0.818 26 A HN 0.471 nan 8.150 nan 0.000 0.443 27 E N -0.150 120.043 120.200 -0.012 0.000 2.051 27 E HA -0.133 4.228 4.350 0.018 0.000 0.192 27 E C 2.158 178.754 176.600 -0.007 0.000 0.991 27 E CA 1.019 57.422 56.400 0.004 0.000 0.799 27 E CB -0.255 29.459 29.700 0.024 0.000 0.748 27 E HN 0.535 nan 8.360 nan 0.000 0.449 28 A N 0.874 123.688 122.820 -0.010 0.000 1.933 28 A HA -0.162 4.169 4.320 0.018 0.000 0.218 28 A C 2.171 179.682 177.584 -0.123 0.000 1.175 28 A CA 1.143 53.157 52.037 -0.038 0.000 0.628 28 A CB -0.585 18.402 19.000 -0.022 0.000 0.814 28 A HN 0.296 nan 8.150 nan 0.000 0.444 29 L N -0.965 120.155 121.223 -0.172 0.000 2.027 29 L HA -0.143 4.208 4.340 0.018 0.000 0.206 29 L C 3.097 179.673 176.870 -0.489 0.000 1.074 29 L CA 1.018 55.610 54.840 -0.413 0.000 0.745 29 L CB -0.502 41.383 42.059 -0.289 0.000 0.898 29 L HN 0.413 nan 8.230 nan 0.000 0.433 30 A N 0.012 122.764 122.820 -0.112 0.000 1.933 30 A HA -0.205 4.126 4.320 0.018 0.000 0.218 30 A C 2.373 179.970 177.584 0.022 0.000 1.175 30 A CA 1.437 53.518 52.037 0.074 0.000 0.628 30 A CB -0.458 18.608 19.000 0.109 0.000 0.814 30 A HN 0.323 nan 8.150 nan 0.000 0.444 31 R N -1.231 119.246 120.500 -0.039 0.000 2.073 31 R HA -0.116 4.235 4.340 0.018 0.000 0.234 31 R C 2.142 178.422 176.300 -0.034 0.000 1.134 31 R CA 1.434 57.521 56.100 -0.021 0.000 0.952 31 R CB -0.703 29.586 30.300 -0.018 0.000 0.850 31 R HN 0.479 nan 8.270 nan 0.000 0.433 32 L N 0.522 121.663 121.223 -0.137 0.000 2.013 32 L HA -0.200 4.151 4.340 0.018 0.000 0.212 32 L C 1.935 178.812 176.870 0.011 0.000 1.073 32 L CA 1.846 56.621 54.840 -0.109 0.000 0.753 32 L CB -0.458 41.425 42.059 -0.295 0.000 0.890 32 L HN 0.012 nan 8.230 nan 0.000 0.432 33 F N -0.325 119.685 119.950 0.100 0.000 2.186 33 F HA -0.005 4.531 4.527 0.016 0.000 0.299 33 F C 2.502 178.312 175.800 0.016 0.000 1.090 33 F CA 0.750 58.787 58.000 0.062 0.000 1.307 33 F CB -1.649 37.399 39.000 0.080 0.000 1.019 33 F HN 0.197 nan 8.300 nan 0.000 0.489 34 A N -0.050 122.882 122.820 0.187 0.000 1.897 34 A HA -0.134 4.197 4.320 0.018 0.000 0.215 34 A C 2.269 179.858 177.584 0.010 0.000 1.181 34 A CA 2.144 54.233 52.037 0.087 0.000 0.620 34 A CB -1.291 17.749 19.000 0.066 0.000 0.821 34 A HN 0.400 nan 8.150 nan 0.000 0.443 35 T N -4.012 110.527 114.554 -0.026 0.000 3.014 35 T HA 0.047 4.408 4.350 0.018 0.000 0.263 35 T C 0.493 174.924 174.700 -0.447 0.000 1.078 35 T CA 1.262 63.241 62.100 -0.202 0.000 1.135 35 T CB -0.314 68.445 68.868 -0.181 0.000 0.895 35 T HN 0.535 nan 8.240 nan 0.000 0.480 36 H N 1.221 120.331 119.070 0.066 0.000 2.514 36 H HA 0.332 4.899 4.556 0.019 0.000 0.226 36 H C -2.217 173.178 175.328 0.111 0.000 1.421 36 H CA -1.610 54.481 56.048 0.073 0.000 1.394 36 H CB 1.488 31.290 29.762 0.066 0.000 1.701 36 H HN 0.123 nan 8.280 nan 0.000 0.515 37 P HA -0.114 nan 4.420 nan 0.000 0.228 37 P C 1.804 179.144 177.300 0.066 0.000 1.151 37 P CA 0.996 64.144 63.100 0.079 0.000 0.770 37 P CB 0.214 31.910 31.700 -0.006 0.000 0.786 38 G N 0.940 109.802 108.800 0.103 0.000 2.450 38 G HA2 -0.234 3.736 3.960 0.018 0.000 0.220 38 G HA3 -0.234 3.736 3.960 0.018 0.000 0.220 38 G C 1.724 176.703 174.900 0.132 0.000 1.130 38 G CA 0.796 45.941 45.100 0.075 0.000 0.760 38 G HN 0.357 nan 8.290 nan 0.000 0.557 39 A N 0.838 123.821 122.820 0.272 0.000 2.019 39 A HA -0.003 4.328 4.320 0.018 0.000 0.219 39 A C 2.255 180.158 177.584 0.532 0.000 1.164 39 A CA 1.768 54.088 52.037 0.472 0.000 0.644 39 A CB -0.306 19.014 19.000 0.533 0.000 0.805 39 A HN 0.405 nan 8.150 nan 0.000 0.449 40 K N 0.577 121.100 120.400 0.206 0.000 2.211 40 K HA -0.153 4.178 4.320 0.018 0.000 0.204 40 K C 2.244 178.813 176.600 -0.051 0.000 1.047 40 K CA 1.377 57.579 56.287 -0.141 0.000 0.935 40 K CB -0.294 31.813 32.500 -0.655 0.000 0.728 40 K HN 0.697 nan 8.250 nan 0.000 0.452 41 S N 0.723 116.345 115.700 -0.130 0.000 2.413 41 S HA -0.245 4.236 4.470 0.018 0.000 0.237 41 S C 1.755 176.073 174.600 -0.470 0.000 1.044 41 S CA 1.325 59.336 58.200 -0.315 0.000 1.024 41 S CB -0.648 62.293 63.200 -0.431 0.000 0.829 41 S HN 0.358 nan 8.310 nan 0.000 0.475 42 Y N 0.468 120.609 120.300 -0.265 0.000 2.561 42 Y HA 0.394 4.947 4.550 0.005 0.000 0.291 42 Y C 0.304 175.712 175.900 -0.820 0.000 1.141 42 Y CA -0.266 57.462 58.100 -0.620 0.000 1.303 42 Y CB -0.141 37.725 38.460 -0.991 0.000 1.015 42 Y HN 0.243 nan 8.280 nan 0.000 0.547 43 F N -0.018 119.829 119.950 -0.170 0.000 2.477 43 F HA 0.237 4.783 4.527 0.032 0.000 0.335 43 F C -0.239 175.320 175.800 -0.402 0.000 1.130 43 F CA -1.545 56.130 58.000 -0.543 0.000 0.948 43 F CB 1.045 39.330 39.000 -1.191 0.000 1.154 43 F HN -0.270 nan 8.300 nan 0.000 0.439 44 D N 4.479 124.845 120.400 -0.057 0.000 2.558 44 D HA 0.111 4.762 4.640 0.018 0.000 0.221 44 D C -0.800 175.643 176.300 0.237 0.000 1.143 44 D CA 0.304 54.348 54.000 0.073 0.000 1.010 44 D CB -0.375 40.467 40.800 0.070 0.000 1.068 44 D HN 0.430 nan 8.370 nan 0.000 0.511 45 Y N -0.056 120.170 120.300 -0.123 0.000 2.534 45 Y HA 0.519 5.083 4.550 0.023 0.000 0.329 45 Y C 1.214 176.861 175.900 -0.421 0.000 1.154 45 Y CA -1.515 56.347 58.100 -0.397 0.000 1.192 45 Y CB 1.908 39.879 38.460 -0.815 0.000 1.275 45 Y HN 0.223 nan 8.280 nan 0.000 0.491 46 A N 0.115 122.830 122.820 -0.174 0.000 2.085 46 A HA 0.036 4.367 4.320 0.018 0.000 0.208 46 A C -0.200 177.279 177.584 -0.175 0.000 1.191 46 A CA 0.599 52.561 52.037 -0.126 0.000 0.799 46 A CB 0.100 19.067 19.000 -0.055 0.000 0.877 46 A HN 0.659 nan 8.150 nan 0.000 0.473 47 D N -1.585 118.648 120.400 -0.278 0.000 2.549 47 D HA 0.474 5.125 4.640 0.018 0.000 0.251 47 D C -0.707 175.454 176.300 -0.232 0.000 1.153 47 D CA -0.499 53.403 54.000 -0.164 0.000 0.861 47 D CB 0.702 41.443 40.800 -0.097 0.000 1.207 47 D HN 0.198 nan 8.370 nan 0.000 0.543 48 Y N 1.273 121.627 120.300 0.090 0.000 2.458 48 Y HA 0.150 4.709 4.550 0.016 0.000 0.256 48 Y C 1.447 177.500 175.900 0.255 0.000 1.159 48 Y CA -0.365 57.824 58.100 0.148 0.000 1.261 48 Y CB 0.336 38.781 38.460 -0.025 0.000 1.119 48 Y HN 0.297 nan 8.280 nan 0.000 0.524 49 S N -0.027 115.824 115.700 0.252 0.000 2.655 49 S HA 0.475 4.956 4.470 0.018 0.000 0.265 49 S C 1.545 176.220 174.600 0.125 0.000 1.240 49 S CA -0.227 58.079 58.200 0.176 0.000 0.986 49 S CB 1.548 64.812 63.200 0.107 0.000 0.985 49 S HN 0.240 nan 8.310 nan 0.000 0.562 50 A N 0.473 123.342 122.820 0.082 0.000 2.172 50 A HA 0.294 4.625 4.320 0.018 0.000 0.216 50 A C 2.116 179.707 177.584 0.012 0.000 1.154 50 A CA 1.210 53.273 52.037 0.042 0.000 0.701 50 A CB -1.388 17.624 19.000 0.021 0.000 0.789 50 A HN 1.291 nan 8.150 nan 0.000 0.465 51 A N -0.128 122.700 122.820 0.013 0.000 2.167 51 A HA 0.386 4.716 4.320 0.018 0.000 0.214 51 A C 1.499 179.064 177.584 -0.033 0.000 1.151 51 A CA 0.664 52.696 52.037 -0.010 0.000 0.735 51 A CB -0.860 18.138 19.000 -0.003 0.000 0.802 51 A HN 0.713 nan 8.150 nan 0.000 0.467 52 G N -1.137 107.639 108.800 -0.039 0.000 2.365 52 G HA2 0.396 4.367 3.960 0.018 0.000 0.249 52 G HA3 0.396 4.367 3.960 0.018 0.000 0.249 52 G C 1.020 175.833 174.900 -0.145 0.000 1.288 52 G CA 0.151 45.183 45.100 -0.113 0.000 0.887 52 G HN 0.528 nan 8.290 nan 0.000 0.524 53 A N 2.795 125.517 122.820 -0.163 0.000 1.898 53 A HA -0.039 4.292 4.320 0.018 0.000 0.216 53 A C 2.289 179.758 177.584 -0.192 0.000 1.181 53 A CA 1.625 53.578 52.037 -0.140 0.000 0.620 53 A CB -0.195 18.738 19.000 -0.111 0.000 0.819 53 A HN 0.679 nan 8.150 nan 0.000 0.442 54 K N -0.329 119.855 120.400 -0.360 0.000 2.155 54 K HA -0.005 4.326 4.320 0.018 0.000 0.203 54 K C 1.804 178.148 176.600 -0.426 0.000 1.052 54 K CA 1.127 57.118 56.287 -0.492 0.000 0.948 54 K CB -0.341 31.621 32.500 -0.896 0.000 0.728 54 K HN 0.290 nan 8.250 nan 0.000 0.448 55 V N 2.236 121.905 119.914 -0.408 0.000 2.282 55 V HA -0.321 3.810 4.120 0.018 0.000 0.249 55 V C 2.275 178.373 176.094 0.007 0.000 1.057 55 V CA 1.869 64.150 62.300 -0.032 0.000 1.032 55 V CB -0.611 31.258 31.823 0.076 0.000 0.645 55 V HN 0.366 nan 8.190 nan 0.000 0.447 56 Q N -0.771 119.006 119.800 -0.039 0.000 2.084 56 Q HA -0.230 4.121 4.340 0.018 0.000 0.202 56 Q C 2.266 178.269 176.000 0.006 0.000 0.978 56 Q CA 1.858 57.649 55.803 -0.019 0.000 0.844 56 Q CB -0.374 28.343 28.738 -0.035 0.000 0.898 56 Q HN 0.539 nan 8.270 nan 0.000 0.426 57 L N 0.136 121.364 121.223 0.008 0.000 1.994 57 L HA -0.215 4.136 4.340 0.018 0.000 0.208 57 L C 2.340 179.289 176.870 0.132 0.000 1.071 57 L CA 1.992 56.863 54.840 0.052 0.000 0.745 57 L CB -0.701 41.381 42.059 0.039 0.000 0.892 57 L HN 0.313 nan 8.230 nan 0.000 0.431 58 H N -1.135 117.979 119.070 0.073 0.000 2.353 58 H HA -0.122 4.446 4.556 0.021 0.000 0.300 58 H C 1.946 177.332 175.328 0.096 0.000 1.090 58 H CA 1.079 57.207 56.048 0.133 0.000 1.327 58 H CB -0.020 29.869 29.762 0.212 0.000 1.383 58 H HN 0.513 nan 8.280 nan 0.000 0.508 59 G N -0.080 108.718 108.800 -0.004 0.000 2.491 59 G HA2 -0.315 3.656 3.960 0.018 0.000 0.218 59 G HA3 -0.315 3.656 3.960 0.018 0.000 0.218 59 G C 1.880 176.753 174.900 -0.044 0.000 1.180 59 G CA 0.855 45.912 45.100 -0.072 0.000 0.774 59 G HN 0.530 nan 8.290 nan 0.000 0.562 60 G N 0.557 109.357 108.800 0.001 0.000 2.418 60 G HA2 -0.167 3.804 3.960 0.018 0.000 0.217 60 G HA3 -0.167 3.804 3.960 0.018 0.000 0.217 60 G C 1.829 176.741 174.900 0.020 0.000 1.158 60 G CA 1.189 46.298 45.100 0.016 0.000 0.771 60 G HN 0.482 nan 8.290 nan 0.000 0.545 61 K N 0.027 120.449 120.400 0.036 0.000 2.026 61 K HA -0.044 4.287 4.320 0.018 0.000 0.208 61 K C 2.602 179.221 176.600 0.031 0.000 1.048 61 K CA 1.188 57.513 56.287 0.064 0.000 0.929 61 K CB -0.467 32.121 32.500 0.146 0.000 0.713 61 K HN 0.216 nan 8.250 nan 0.000 0.439 62 V N 2.143 122.024 119.914 -0.056 0.000 2.252 62 V HA -0.280 3.851 4.120 0.018 0.000 0.249 62 V C 2.322 178.402 176.094 -0.024 0.000 1.056 62 V CA 1.612 63.868 62.300 -0.073 0.000 1.022 62 V CB -0.404 31.298 31.823 -0.201 0.000 0.641 62 V HN 0.274 nan 8.190 nan 0.000 0.445 63 I N -0.284 120.273 120.570 -0.022 0.000 2.286 63 I HA -0.143 4.037 4.170 0.018 0.000 0.245 63 I C 2.633 178.751 176.117 0.002 0.000 1.104 63 I CA 1.484 62.778 61.300 -0.010 0.000 1.397 63 I CB -1.238 36.766 38.000 0.007 0.000 1.072 63 I HN 0.308 nan 8.210 nan 0.000 0.417 64 R N 0.768 121.277 120.500 0.016 0.000 2.105 64 R HA -0.134 4.216 4.340 0.018 0.000 0.239 64 R C 2.335 178.660 176.300 0.043 0.000 1.135 64 R CA 1.543 57.660 56.100 0.027 0.000 0.967 64 R CB -0.359 29.962 30.300 0.035 0.000 0.861 64 R HN 0.361 nan 8.270 nan 0.000 0.442 65 A N 0.489 123.338 122.820 0.048 0.000 1.969 65 A HA -0.086 4.245 4.320 0.018 0.000 0.218 65 A C 2.304 179.931 177.584 0.072 0.000 1.169 65 A CA 1.130 53.210 52.037 0.071 0.000 0.635 65 A CB -0.329 18.706 19.000 0.057 0.000 0.810 65 A HN 0.113 nan 8.150 nan 0.000 0.445 66 V N -0.436 119.498 119.914 0.033 0.000 2.295 66 V HA -0.225 3.906 4.120 0.018 0.000 0.246 66 V C 2.579 178.677 176.094 0.006 0.000 1.049 66 V CA 1.963 64.272 62.300 0.016 0.000 1.024 66 V CB -0.734 31.084 31.823 -0.007 0.000 0.648 66 V HN 0.372 nan 8.190 nan 0.000 0.447 67 V N -0.401 119.512 119.914 -0.001 0.000 2.287 67 V HA -0.285 3.846 4.120 0.018 0.000 0.248 67 V C 2.667 178.760 176.094 -0.002 0.000 1.053 67 V CA 2.533 64.823 62.300 -0.017 0.000 1.027 67 V CB -0.692 31.120 31.823 -0.017 0.000 0.646 67 V HN 0.612 nan 8.190 nan 0.000 0.447 68 S N -0.600 115.131 115.700 0.051 0.000 2.383 68 S HA -0.119 4.362 4.470 0.018 0.000 0.227 68 S C 2.132 176.784 174.600 0.086 0.000 1.026 68 S CA 1.370 59.628 58.200 0.096 0.000 0.981 68 S CB -0.294 63.019 63.200 0.187 0.000 0.818 68 S HN 0.609 nan 8.310 nan 0.000 0.472 69 A N 1.472 124.354 122.820 0.104 0.000 1.908 69 A HA 0.125 4.456 4.320 0.018 0.000 0.218 69 A C 2.422 179.978 177.584 -0.046 0.000 1.181 69 A CA 1.838 53.903 52.037 0.046 0.000 0.627 69 A CB -1.372 17.687 19.000 0.098 0.000 0.818 69 A HN 0.775 nan 8.150 nan 0.000 0.445 70 A N -0.318 122.460 122.820 -0.069 0.000 2.076 70 A HA -0.172 4.159 4.320 0.018 0.000 0.220 70 A C 1.717 179.189 177.584 -0.187 0.000 1.160 70 A CA 1.697 53.650 52.037 -0.141 0.000 0.653 70 A CB -0.462 18.468 19.000 -0.117 0.000 0.801 70 A HN 0.667 nan 8.150 nan 0.000 0.455 71 E N -1.109 118.967 120.200 -0.206 0.000 2.489 71 E HA 0.010 4.371 4.350 0.018 0.000 0.193 71 E C 0.197 176.449 176.600 -0.579 0.000 1.057 71 E CA 0.211 56.393 56.400 -0.362 0.000 0.866 71 E CB 0.068 29.516 29.700 -0.419 0.000 0.916 71 E HN 0.737 nan 8.360 nan 0.000 0.500 72 H N -0.294 118.618 119.070 -0.263 0.000 2.575 72 H HA 0.103 4.671 4.556 0.019 0.000 0.256 72 H C 0.232 175.483 175.328 -0.128 0.000 1.162 72 H CA -0.200 55.711 56.048 -0.227 0.000 0.969 72 H CB 0.618 30.136 29.762 -0.406 0.000 1.796 72 H HN 0.100 nan 8.280 nan 0.000 0.607 73 D N 0.901 121.239 120.400 -0.104 0.000 2.239 73 D HA -0.139 4.512 4.640 0.018 0.000 0.202 73 D C 1.023 177.371 176.300 0.079 0.000 0.993 73 D CA 1.235 55.162 54.000 -0.120 0.000 0.874 73 D CB 0.227 40.802 40.800 -0.375 0.000 0.922 73 D HN 0.467 nan 8.370 nan 0.000 0.464 74 D N 0.398 120.834 120.400 0.060 0.000 2.350 74 D HA -0.029 4.622 4.640 0.018 0.000 0.213 74 D C 0.105 176.469 176.300 0.107 0.000 1.031 74 D CA 0.427 54.483 54.000 0.094 0.000 0.861 74 D CB 0.465 41.300 40.800 0.058 0.000 0.926 74 D HN 0.364 nan 8.370 nan 0.000 0.520 75 D N 0.095 120.571 120.400 0.128 0.000 3.118 75 D HA 0.041 4.692 4.640 0.018 0.000 0.286 75 D C 1.001 177.405 176.300 0.172 0.000 1.255 75 D CA -0.260 53.828 54.000 0.147 0.000 0.748 75 D CB -0.436 40.447 40.800 0.138 0.000 1.332 75 D HN 0.023 nan 8.370 nan 0.000 0.575 76 L N -0.247 121.081 121.223 0.175 0.000 2.179 76 L HA -0.037 4.314 4.340 0.018 0.000 0.208 76 L C 2.294 179.260 176.870 0.159 0.000 1.096 76 L CA 0.665 55.612 54.840 0.178 0.000 0.779 76 L CB -0.355 41.803 42.059 0.164 0.000 0.922 76 L HN 0.291 nan 8.230 nan 0.000 0.443 77 H N 0.585 119.692 119.070 0.062 0.000 2.265 77 H HA -0.203 4.363 4.556 0.018 0.000 0.295 77 H C 2.159 177.496 175.328 0.015 0.000 1.084 77 H CA 1.983 58.049 56.048 0.031 0.000 1.261 77 H CB -0.016 29.763 29.762 0.029 0.000 1.360 77 H HN 0.263 nan 8.280 nan 0.000 0.487 78 A N -0.687 122.144 122.820 0.018 0.000 1.902 78 A HA -0.230 4.101 4.320 0.018 0.000 0.217 78 A C 2.311 179.845 177.584 -0.083 0.000 1.181 78 A CA 2.038 54.042 52.037 -0.055 0.000 0.623 78 A CB -1.035 17.984 19.000 0.031 0.000 0.818 78 A HN 0.754 nan 8.150 nan 0.000 0.443 79 H N -0.422 118.569 119.070 -0.132 0.000 2.389 79 H HA 0.116 4.684 4.556 0.020 0.000 0.299 79 H C 1.334 176.547 175.328 -0.193 0.000 1.081 79 H CA 1.697 57.600 56.048 -0.242 0.000 1.345 79 H CB -0.145 29.378 29.762 -0.399 0.000 1.393 79 H HN 0.350 nan 8.280 nan 0.000 0.520 80 L N 0.102 121.173 121.223 -0.254 0.000 2.628 80 L HA 0.096 4.447 4.340 0.018 0.000 0.229 80 L C 2.201 178.942 176.870 -0.215 0.000 1.137 80 L CA 0.059 54.748 54.840 -0.252 0.000 0.909 80 L CB -0.152 41.844 42.059 -0.105 0.000 1.137 80 L HN 0.386 nan 8.230 nan 0.000 0.470 81 M N -0.106 119.355 119.600 -0.231 0.000 2.117 81 M HA -0.184 4.307 4.480 0.018 0.000 0.262 81 M C 2.027 178.236 176.300 -0.153 0.000 1.065 81 M CA 1.877 57.052 55.300 -0.208 0.000 1.114 81 M CB 0.063 32.524 32.600 -0.233 0.000 1.361 81 M HN 0.093 nan 8.290 nan 0.000 0.408 82 V N 0.676 120.499 119.914 -0.152 0.000 2.295 82 V HA -0.271 3.860 4.120 0.018 0.000 0.246 82 V C 2.365 178.416 176.094 -0.072 0.000 1.049 82 V CA 1.502 63.737 62.300 -0.108 0.000 1.024 82 V CB -0.857 30.901 31.823 -0.108 0.000 0.648 82 V HN 0.490 nan 8.190 nan 0.000 0.447 83 L N 0.541 121.720 121.223 -0.073 0.000 2.046 83 L HA -0.074 4.277 4.340 0.018 0.000 0.208 83 L C 2.523 179.436 176.870 0.071 0.000 1.077 83 L CA 2.209 57.067 54.840 0.031 0.000 0.747 83 L CB -1.096 40.957 42.059 -0.011 0.000 0.896 83 L HN 0.265 nan 8.230 nan 0.000 0.432 84 A N -1.401 121.393 122.820 -0.044 0.000 1.908 84 A HA -0.176 4.155 4.320 0.018 0.000 0.218 84 A C 2.304 179.842 177.584 -0.077 0.000 1.181 84 A CA 2.082 54.085 52.037 -0.056 0.000 0.627 84 A CB -1.002 17.948 19.000 -0.083 0.000 0.818 84 A HN 0.264 nan 8.150 nan 0.000 0.445 85 V N -0.510 119.351 119.914 -0.087 0.000 2.307 85 V HA -0.209 3.922 4.120 0.018 0.000 0.245 85 V C 2.747 178.777 176.094 -0.105 0.000 1.045 85 V CA 2.436 64.669 62.300 -0.111 0.000 1.024 85 V CB -1.226 30.543 31.823 -0.090 0.000 0.651 85 V HN 0.606 nan 8.190 nan 0.000 0.449 86 T N -1.008 113.511 114.554 -0.059 0.000 2.674 86 T HA -0.233 4.128 4.350 0.018 0.000 0.265 86 T C 1.824 176.451 174.700 -0.122 0.000 1.039 86 T CA 2.171 64.221 62.100 -0.083 0.000 1.150 86 T CB -0.340 68.487 68.868 -0.068 0.000 0.864 86 T HN 0.588 nan 8.240 nan 0.000 0.427 87 H N 0.008 119.061 119.070 -0.029 0.000 2.389 87 H HA 0.129 4.695 4.556 0.018 0.000 0.299 87 H C 2.458 177.735 175.328 -0.085 0.000 1.081 87 H CA 1.401 57.481 56.048 0.054 0.000 1.345 87 H CB -0.497 29.424 29.762 0.264 0.000 1.393 87 H HN 0.398 nan 8.280 nan 0.000 0.520 88 G N -0.025 108.582 108.800 -0.321 0.000 2.396 88 G HA2 -0.129 3.842 3.960 0.018 0.000 0.214 88 G HA3 -0.129 3.842 3.960 0.018 0.000 0.214 88 G C 1.517 176.046 174.900 -0.618 0.000 1.166 88 G CA 0.339 44.695 45.100 -1.240 0.000 0.793 88 G HN 0.179 nan 8.290 nan 0.000 0.533 89 K N -0.174 120.039 120.400 -0.313 0.000 2.335 89 K HA 0.199 4.530 4.320 0.018 0.000 0.195 89 K C 2.002 178.543 176.600 -0.098 0.000 1.058 89 K CA 0.289 56.475 56.287 -0.169 0.000 0.988 89 K CB 0.432 32.852 32.500 -0.133 0.000 0.880 89 K HN 0.289 nan 8.250 nan 0.000 0.513 90 K N 0.874 121.214 120.400 -0.100 0.000 2.172 90 K HA 0.156 4.487 4.320 0.018 0.000 0.203 90 K C 1.953 178.515 176.600 -0.063 0.000 1.040 90 K CA 0.260 56.502 56.287 -0.074 0.000 0.974 90 K CB 0.325 32.776 32.500 -0.081 0.000 0.857 90 K HN -0.085 nan 8.250 nan 0.000 0.464 91 L N 0.998 122.169 121.223 -0.086 0.000 2.307 91 L HA 0.135 4.486 4.340 0.018 0.000 0.211 91 L C 0.607 177.486 176.870 0.015 0.000 1.099 91 L CA 0.206 55.001 54.840 -0.076 0.000 0.816 91 L CB -0.051 41.900 42.059 -0.180 0.000 0.952 91 L HN 0.222 nan 8.230 nan 0.000 0.455 92 L N 0.143 121.393 121.223 0.045 0.000 3.548 92 L HA -0.174 4.176 4.340 0.018 0.000 0.443 92 L C -0.366 176.658 176.870 0.258 0.000 1.286 92 L CA -0.468 54.466 54.840 0.156 0.000 0.863 92 L CB -1.774 40.354 42.059 0.116 0.000 1.734 92 L HN -0.052 nan 8.230 nan 0.000 0.873 93 V N 0.309 120.350 119.914 0.213 0.000 2.470 93 V HA 0.061 4.192 4.120 0.018 0.000 0.276 93 V C 0.982 177.126 176.094 0.084 0.000 1.040 93 V CA -0.057 62.204 62.300 -0.065 0.000 1.008 93 V CB 1.322 33.005 31.823 -0.234 0.000 0.990 93 V HN 0.262 nan 8.190 nan 0.000 0.477 94 D N 8.578 129.001 120.400 0.039 0.000 2.434 94 D HA 0.040 4.691 4.640 0.018 0.000 0.252 94 D C -1.213 174.967 176.300 -0.201 0.000 1.185 94 D CA -1.348 52.636 54.000 -0.027 0.000 0.886 94 D CB 1.854 42.698 40.800 0.073 0.000 1.148 94 D HN 0.291 nan 8.370 nan 0.000 0.483 95 P HA -0.109 nan 4.420 nan 0.000 0.221 95 P C 1.200 178.477 177.300 -0.039 0.000 1.145 95 P CA 0.527 63.587 63.100 -0.068 0.000 0.795 95 P CB 0.242 31.839 31.700 -0.171 0.000 0.775 96 S N -0.067 115.577 115.700 -0.094 0.000 2.465 96 S HA -0.106 4.375 4.470 0.018 0.000 0.241 96 S C 1.751 176.274 174.600 -0.128 0.000 1.000 96 S CA 0.813 58.967 58.200 -0.075 0.000 0.964 96 S CB -0.851 62.312 63.200 -0.060 0.000 0.763 96 S HN 0.308 nan 8.310 nan 0.000 0.512 97 N N 0.562 119.113 118.700 -0.248 0.000 2.331 97 N HA 0.018 4.769 4.740 0.018 0.000 0.180 97 N C 1.235 176.567 175.510 -0.296 0.000 1.019 97 N CA 0.807 53.672 53.050 -0.309 0.000 0.881 97 N CB -0.238 37.990 38.487 -0.431 0.000 0.972 97 N HN 0.450 nan 8.380 nan 0.000 0.435 98 F N 1.533 121.458 119.950 -0.041 0.000 2.113 98 F HA -0.040 4.496 4.527 0.014 0.000 0.297 98 F C -0.360 175.421 175.800 -0.031 0.000 1.103 98 F CA 0.748 58.727 58.000 -0.036 0.000 1.248 98 F CB -1.424 37.553 39.000 -0.038 0.000 0.999 98 F HN 0.063 nan 8.300 nan 0.000 0.475 99 P HA -0.155 nan 4.420 nan 0.000 0.220 99 P C 1.475 178.785 177.300 0.016 0.000 1.148 99 P CA 1.597 64.737 63.100 0.067 0.000 0.803 99 P CB -0.217 31.508 31.700 0.041 0.000 0.782 100 M N -1.596 117.968 119.600 -0.060 0.000 2.067 100 M HA -0.137 4.354 4.480 0.018 0.000 0.260 100 M C 2.041 178.328 176.300 -0.021 0.000 1.069 100 M CA 1.570 56.795 55.300 -0.126 0.000 1.117 100 M CB -1.171 31.231 32.600 -0.331 0.000 1.334 100 M HN -0.069 nan 8.290 nan 0.000 0.407 101 L N 0.302 121.519 121.223 -0.010 0.000 2.012 101 L HA -0.163 4.188 4.340 0.018 0.000 0.210 101 L C 2.509 179.401 176.870 0.037 0.000 1.073 101 L CA 1.904 56.752 54.840 0.013 0.000 0.748 101 L CB -0.868 41.214 42.059 0.037 0.000 0.891 101 L HN 0.193 nan 8.230 nan 0.000 0.431 102 S N -0.609 115.131 115.700 0.066 0.000 2.372 102 S HA -0.286 4.195 4.470 0.018 0.000 0.227 102 S C 1.886 176.526 174.600 0.066 0.000 1.044 102 S CA 1.633 59.875 58.200 0.071 0.000 1.050 102 S CB -0.376 62.877 63.200 0.088 0.000 0.901 102 S HN 0.553 nan 8.310 nan 0.000 0.447 103 E N 0.491 120.732 120.200 0.069 0.000 2.110 103 E HA -0.104 4.257 4.350 0.018 0.000 0.193 103 E C 2.068 178.698 176.600 0.050 0.000 0.988 103 E CA 1.171 57.617 56.400 0.078 0.000 0.804 103 E CB -0.484 29.270 29.700 0.091 0.000 0.745 103 E HN 0.515 nan 8.360 nan 0.000 0.458 104 C N -0.181 119.143 119.300 0.040 0.000 2.425 104 C HA -0.021 4.450 4.460 0.018 0.000 0.277 104 C C 2.549 177.538 174.990 -0.002 0.000 1.280 104 C CA 0.488 59.516 59.018 0.017 0.000 1.744 104 C CB -0.926 26.816 27.740 0.002 0.000 1.989 104 C HN 0.463 nan 8.230 nan 0.000 0.491 105 I N 0.493 121.065 120.570 0.002 0.000 2.315 105 I HA -0.183 3.998 4.170 0.018 0.000 0.248 105 I C 2.297 178.389 176.117 -0.040 0.000 1.117 105 I CA 1.366 62.662 61.300 -0.007 0.000 1.404 105 I CB -0.312 37.689 38.000 0.002 0.000 1.071 105 I HN 0.317 nan 8.210 nan 0.000 0.419 106 L N -0.313 120.895 121.223 -0.025 0.000 2.017 106 L HA -0.199 4.152 4.340 0.018 0.000 0.208 106 L C 2.591 179.328 176.870 -0.222 0.000 1.073 106 L CA 1.073 55.864 54.840 -0.080 0.000 0.745 106 L CB -0.738 41.323 42.059 0.002 0.000 0.894 106 L HN 0.050 nan 8.230 nan 0.000 0.432 107 V N -0.458 119.388 119.914 -0.114 0.000 2.332 107 V HA -0.321 3.810 4.120 0.018 0.000 0.248 107 V C 2.578 178.586 176.094 -0.143 0.000 1.055 107 V CA 2.420 64.650 62.300 -0.117 0.000 1.038 107 V CB -0.961 30.838 31.823 -0.040 0.000 0.651 107 V HN 0.509 nan 8.190 nan 0.000 0.450 108 T N 0.454 114.963 114.554 -0.075 0.000 2.684 108 T HA -0.198 4.163 4.350 0.018 0.000 0.267 108 T C 1.890 176.613 174.700 0.038 0.000 1.036 108 T CA 1.754 63.873 62.100 0.030 0.000 1.148 108 T CB -0.364 68.573 68.868 0.115 0.000 0.863 108 T HN 0.313 nan 8.240 nan 0.000 0.436 109 L N 0.650 121.773 121.223 -0.167 0.000 2.046 109 L HA -0.120 4.231 4.340 0.018 0.000 0.208 109 L C 3.023 179.562 176.870 -0.551 0.000 1.077 109 L CA 1.254 55.889 54.840 -0.342 0.000 0.747 109 L CB -0.645 41.034 42.059 -0.634 0.000 0.896 109 L HN 0.262 nan 8.230 nan 0.000 0.432 110 A N -0.133 122.223 122.820 -0.774 0.000 1.972 110 A HA -0.209 4.122 4.320 0.018 0.000 0.219 110 A C 2.393 179.833 177.584 -0.240 0.000 1.169 110 A CA 2.101 53.799 52.037 -0.566 0.000 0.635 110 A CB -0.863 17.931 19.000 -0.342 0.000 0.810 110 A HN 0.535 nan 8.150 nan 0.000 0.446 111 T N -4.331 110.086 114.554 -0.229 0.000 3.023 111 T HA -0.056 4.305 4.350 0.018 0.000 0.266 111 T C 1.577 176.066 174.700 -0.353 0.000 1.093 111 T CA 1.397 63.335 62.100 -0.270 0.000 1.129 111 T CB -0.384 68.280 68.868 -0.340 0.000 0.899 111 T HN 0.609 nan 8.240 nan 0.000 0.491 112 H N -0.101 118.940 119.070 -0.048 0.000 2.615 112 H HA 0.455 5.021 4.556 0.018 0.000 0.275 112 H C 0.704 176.047 175.328 0.024 0.000 0.981 112 H CA -0.156 55.900 56.048 0.012 0.000 1.252 112 H CB 0.395 30.231 29.762 0.122 0.000 1.447 112 H HN 0.327 nan 8.280 nan 0.000 0.498 113 L N 0.896 122.177 121.223 0.098 0.000 2.395 113 L HA 0.210 4.561 4.340 0.018 0.000 0.269 113 L C 1.510 178.435 176.870 0.092 0.000 1.133 113 L CA -0.285 54.612 54.840 0.096 0.000 0.812 113 L CB 1.120 43.228 42.059 0.083 0.000 1.125 113 L HN 0.080 nan 8.230 nan 0.000 0.452 114 A N 2.464 125.339 122.820 0.090 0.000 2.125 114 A HA -0.095 4.236 4.320 0.018 0.000 0.219 114 A C 0.618 178.253 177.584 0.086 0.000 1.156 114 A CA 1.314 53.397 52.037 0.076 0.000 0.671 114 A CB -0.408 18.630 19.000 0.062 0.000 0.794 114 A HN 0.808 nan 8.150 nan 0.000 0.459 115 E N -2.656 117.616 120.200 0.120 0.000 2.349 115 E HA 0.469 4.830 4.350 0.018 0.000 0.290 115 E C -1.262 175.478 176.600 0.233 0.000 0.901 115 E CA -0.583 55.896 56.400 0.132 0.000 0.800 115 E CB 0.251 30.002 29.700 0.085 0.000 1.303 115 E HN 0.033 nan 8.360 nan 0.000 0.397 116 F N 3.830 123.798 119.950 0.029 0.000 2.577 116 F HA 0.358 4.895 4.527 0.018 0.000 0.342 116 F C -0.332 175.503 175.800 0.059 0.000 1.479 116 F CA -0.573 57.448 58.000 0.034 0.000 1.110 116 F CB 0.524 39.532 39.000 0.014 0.000 1.306 116 F HN 0.543 nan 8.300 nan 0.000 0.554 117 S N 0.879 116.534 115.700 -0.074 0.000 2.576 117 S HA 0.189 4.670 4.470 0.018 0.000 0.272 117 S C -1.702 172.785 174.600 -0.188 0.000 1.352 117 S CA -0.731 57.416 58.200 -0.088 0.000 1.021 117 S CB 0.942 64.110 63.200 -0.052 0.000 0.887 117 S HN 0.238 nan 8.310 nan 0.000 0.542 118 P HA -0.087 nan 4.420 nan 0.000 0.216 118 P C 1.600 178.807 177.300 -0.156 0.000 1.150 118 P CA 1.931 64.953 63.100 -0.130 0.000 0.843 118 P CB -0.242 31.407 31.700 -0.084 0.000 0.787 119 A N -1.099 121.652 122.820 -0.115 0.000 1.902 119 A HA -0.185 4.146 4.320 0.018 0.000 0.217 119 A C 2.240 179.763 177.584 -0.102 0.000 1.181 119 A CA 2.423 54.406 52.037 -0.091 0.000 0.623 119 A CB -1.797 17.170 19.000 -0.056 0.000 0.818 119 A HN 0.155 nan 8.150 nan 0.000 0.443 120 T N -1.633 112.832 114.554 -0.149 0.000 2.770 120 T HA -0.109 4.252 4.350 0.018 0.000 0.263 120 T C 1.805 176.365 174.700 -0.232 0.000 1.039 120 T CA 1.406 63.412 62.100 -0.158 0.000 1.142 120 T CB -0.483 68.295 68.868 -0.150 0.000 0.868 120 T HN 0.781 nan 8.240 nan 0.000 0.435 121 H N -0.282 118.366 119.070 -0.703 0.000 2.289 121 H HA -0.181 4.386 4.556 0.018 0.000 0.296 121 H C 2.695 177.901 175.328 -0.202 0.000 1.091 121 H CA 1.573 57.198 56.048 -0.705 0.000 1.274 121 H CB -0.391 28.900 29.762 -0.785 0.000 1.364 121 H HN 0.408 nan 8.280 nan 0.000 0.490 122 C N 0.946 120.181 119.300 -0.109 0.000 2.398 122 C HA -0.194 4.277 4.460 0.018 0.000 0.276 122 C C 3.172 178.180 174.990 0.029 0.000 1.222 122 C CA 1.522 60.491 59.018 -0.081 0.000 1.746 122 C CB -1.671 25.999 27.740 -0.116 0.000 2.039 122 C HN 0.772 nan 8.230 nan 0.000 0.470 123 A N -0.171 122.672 122.820 0.037 0.000 1.892 123 A HA -0.128 4.203 4.320 0.018 0.000 0.218 123 A C 2.314 179.994 177.584 0.159 0.000 1.188 123 A CA 2.675 54.780 52.037 0.114 0.000 0.631 123 A CB -0.902 18.147 19.000 0.082 0.000 0.822 123 A HN 0.535 nan 8.150 nan 0.000 0.447 124 V N 0.238 120.233 119.914 0.136 0.000 2.379 124 V HA -0.195 3.936 4.120 0.018 0.000 0.245 124 V C 2.334 178.535 176.094 0.179 0.000 1.044 124 V CA 2.197 64.591 62.300 0.157 0.000 1.036 124 V CB -0.833 31.110 31.823 0.200 0.000 0.664 124 V HN 0.613 nan 8.190 nan 0.000 0.453 125 D N 0.304 120.828 120.400 0.207 0.000 2.144 125 D HA -0.167 4.484 4.640 0.018 0.000 0.199 125 D C 2.205 178.591 176.300 0.143 0.000 0.984 125 D CA 1.334 55.447 54.000 0.188 0.000 0.834 125 D CB -0.064 40.850 40.800 0.190 0.000 0.955 125 D HN 0.354 nan 8.370 nan 0.000 0.465 126 K N -0.491 119.999 120.400 0.148 0.000 2.057 126 K HA -0.122 4.209 4.320 0.018 0.000 0.207 126 K C 2.060 178.818 176.600 0.264 0.000 1.049 126 K CA 0.779 57.152 56.287 0.144 0.000 0.931 126 K CB -0.238 32.319 32.500 0.095 0.000 0.714 126 K HN 0.116 nan 8.250 nan 0.000 0.440 127 L N 1.555 122.991 121.223 0.355 0.000 1.989 127 L HA -0.203 4.148 4.340 0.018 0.000 0.211 127 L C 1.889 178.851 176.870 0.153 0.000 1.071 127 L CA 1.667 56.661 54.840 0.257 0.000 0.749 127 L CB -0.464 41.644 42.059 0.082 0.000 0.890 127 L HN 0.150 nan 8.230 nan 0.000 0.431 128 L N -1.003 120.293 121.223 0.122 0.000 2.042 128 L HA -0.247 4.104 4.340 0.018 0.000 0.210 128 L C 2.501 179.419 176.870 0.080 0.000 1.076 128 L CA 1.534 56.427 54.840 0.089 0.000 0.749 128 L CB -0.725 41.390 42.059 0.093 0.000 0.893 128 L HN 0.296 nan 8.230 nan 0.000 0.432 129 S N -0.247 115.507 115.700 0.091 0.000 2.368 129 S HA -0.157 4.323 4.470 0.018 0.000 0.224 129 S C 2.232 176.868 174.600 0.060 0.000 1.029 129 S CA 1.097 59.338 58.200 0.068 0.000 0.988 129 S CB -0.333 62.901 63.200 0.056 0.000 0.838 129 S HN 0.504 nan 8.310 nan 0.000 0.462 130 A N 1.726 124.602 122.820 0.094 0.000 1.892 130 A HA -0.141 4.190 4.320 0.018 0.000 0.218 130 A C 2.070 179.693 177.584 0.064 0.000 1.188 130 A CA 1.499 53.597 52.037 0.101 0.000 0.631 130 A CB -0.843 18.276 19.000 0.199 0.000 0.822 130 A HN 0.493 nan 8.150 nan 0.000 0.447 131 I N -0.417 120.182 120.570 0.047 0.000 2.142 131 I HA -0.245 3.936 4.170 0.018 0.000 0.240 131 I C 2.756 178.809 176.117 -0.106 0.000 1.078 131 I CA 1.568 62.859 61.300 -0.016 0.000 1.343 131 I CB -0.490 37.503 38.000 -0.011 0.000 1.046 131 I HN 0.261 nan 8.210 nan 0.000 0.405 132 S N 0.257 115.910 115.700 -0.079 0.000 2.365 132 S HA -0.259 4.222 4.470 0.018 0.000 0.225 132 S C 2.183 176.715 174.600 -0.113 0.000 1.039 132 S CA 1.941 60.072 58.200 -0.116 0.000 1.033 132 S CB -0.457 62.767 63.200 0.039 0.000 0.887 132 S HN 0.511 nan 8.310 nan 0.000 0.447 133 S N 1.108 116.789 115.700 -0.032 0.000 2.365 133 S HA -0.194 4.287 4.470 0.018 0.000 0.225 133 S C 1.883 176.482 174.600 -0.002 0.000 1.039 133 S CA 1.336 59.535 58.200 -0.003 0.000 1.033 133 S CB -0.402 62.810 63.200 0.021 0.000 0.887 133 S HN 0.395 nan 8.310 nan 0.000 0.447 134 E N 1.054 121.247 120.200 -0.013 0.000 2.072 134 E HA -0.015 4.346 4.350 0.018 0.000 0.191 134 E C 2.142 178.702 176.600 -0.067 0.000 0.985 134 E CA 0.823 57.225 56.400 0.003 0.000 0.801 134 E CB -0.555 29.148 29.700 0.004 0.000 0.750 134 E HN 0.544 nan 8.360 nan 0.000 0.452 135 L N 0.816 121.909 121.223 -0.218 0.000 2.376 135 L HA -0.055 4.296 4.340 0.018 0.000 0.219 135 L C 1.636 178.449 176.870 -0.096 0.000 1.133 135 L CA 0.620 55.238 54.840 -0.370 0.000 0.816 135 L CB -0.036 41.405 42.059 -1.029 0.000 0.933 135 L HN -0.037 nan 8.230 nan 0.000 0.449 136 S N -1.291 114.398 115.700 -0.019 0.000 2.577 136 S HA -0.009 4.472 4.470 0.018 0.000 0.219 136 S C 1.745 176.488 174.600 0.239 0.000 0.962 136 S CA 0.535 58.827 58.200 0.153 0.000 0.921 136 S CB 0.219 63.441 63.200 0.037 0.000 0.789 136 S HN 0.493 nan 8.310 nan 0.000 0.497 137 S N 0.700 116.519 115.700 0.198 0.000 2.548 137 S HA 0.256 4.737 4.470 0.018 0.000 0.215 137 S C 0.847 175.544 174.600 0.162 0.000 0.976 137 S CA -0.048 58.250 58.200 0.163 0.000 0.908 137 S CB 0.120 63.406 63.200 0.142 0.000 0.781 137 S HN 0.030 nan 8.310 nan 0.000 0.519 138 K N 0.541 121.044 120.400 0.171 0.000 3.012 138 K HA 0.311 4.642 4.320 0.018 0.000 0.207 138 K C -0.790 175.777 176.600 -0.054 0.000 1.130 138 K CA -0.181 56.125 56.287 0.032 0.000 1.021 138 K CB 0.056 32.523 32.500 -0.055 0.000 0.736 138 K HN 0.413 nan 8.250 nan 0.000 0.448 139 Y N 0.940 121.267 120.300 0.045 0.000 2.397 139 Y HA 0.030 4.581 4.550 0.002 0.000 0.292 139 Y C 1.181 177.104 175.900 0.038 0.000 1.115 139 Y CA 0.540 58.670 58.100 0.051 0.000 1.208 139 Y CB 0.614 39.113 38.460 0.066 0.000 1.046 139 Y HN 0.101 nan 8.280 nan 0.000 0.552 140 R N 0.000 120.599 120.500 0.165 0.000 2.786 140 R HA 0.000 4.351 4.340 0.018 0.000 0.208 140 R CA 0.000 56.162 56.100 0.103 0.000 0.921 140 R CB 0.000 30.364 30.300 0.106 0.000 0.687 140 R HN 0.000 nan 8.270 nan 0.000 0.535