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 2anv_1_B DATA FIRST_RESID 1 DATA SEQUENCE MMQISSNGIT RLKREEGERL KAYSDSRGIP TIGVGHTGKV DGNSVASGMT DATA SEQUENCE ITAEKSSELL KEDLQWVEDA ISSLVRVPLN QNQYDAMCSL IFNIGKSAFA DATA SEQUENCE GSTVLRQLNL KNYQAAADAF LLWKKAGKDP DILLPRRRRE RALFLS VARS RESID RESNAME ATOMNAME SS_SHIFT SHIFT RC_SHIFT HM_SHIFT EF_SHIFT SIGMA FORMAT %4d %4s %4s %9.3f %9.3f %9.3f %9.3f %9.3f %9.3f 1 M HA 0.000 nan 4.480 nan 0.000 0.227 1 M C 0.000 176.246 176.300 -0.090 0.000 1.140 1 M CA 0.000 55.279 55.300 -0.035 0.000 0.988 1 M CB 0.000 32.597 32.600 -0.004 0.000 1.302 2 M N 2.679 122.190 119.600 -0.147 0.000 2.240 2 M HA 0.187 4.668 4.480 0.001 0.000 0.317 2 M C -0.012 176.066 176.300 -0.370 0.000 1.087 2 M CA 0.761 55.836 55.300 -0.375 0.000 1.176 2 M CB 0.150 32.323 32.600 -0.711 0.000 1.439 2 M HN 0.606 nan 8.290 nan 0.000 0.452 3 Q N 0.837 120.346 119.800 -0.485 0.000 2.462 3 Q HA 0.636 4.977 4.340 0.001 0.000 0.285 3 Q C -1.167 174.731 176.000 -0.169 0.000 1.035 3 Q CA -0.898 54.774 55.803 -0.217 0.000 0.799 3 Q CB 2.090 30.768 28.738 -0.100 0.000 1.452 3 Q HN 0.739 nan 8.270 nan 0.000 0.404 4 I N 2.259 122.892 120.570 0.105 0.000 2.754 4 I HA 0.075 4.246 4.170 0.001 0.000 0.285 4 I C 0.207 176.331 176.117 0.013 0.000 1.166 4 I CA 0.188 61.574 61.300 0.142 0.000 1.417 4 I CB 0.977 39.025 38.000 0.080 0.000 1.382 4 I HN 0.917 nan 8.210 nan 0.000 0.588 5 S N 3.968 119.676 115.700 0.013 0.000 2.669 5 S HA 0.146 4.617 4.470 0.001 0.000 0.270 5 S C 1.041 175.627 174.600 -0.023 0.000 1.225 5 S CA -0.008 58.180 58.200 -0.020 0.000 0.991 5 S CB 1.617 64.806 63.200 -0.020 0.000 0.987 5 S HN 0.759 nan 8.310 nan 0.000 0.552 6 S N 0.979 116.662 115.700 -0.028 0.000 2.359 6 S HA -0.213 4.257 4.470 0.001 0.000 0.224 6 S C 1.836 176.420 174.600 -0.026 0.000 1.035 6 S CA 1.976 60.158 58.200 -0.029 0.000 1.018 6 S CB -1.135 62.048 63.200 -0.027 0.000 0.876 6 S HN 0.840 nan 8.310 nan 0.000 0.448 7 N N 0.659 119.346 118.700 -0.022 0.000 2.166 7 N HA -0.023 4.718 4.740 0.001 0.000 0.186 7 N C 1.740 177.240 175.510 -0.017 0.000 1.019 7 N CA 1.734 54.773 53.050 -0.018 0.000 0.856 7 N CB -0.930 37.547 38.487 -0.015 0.000 0.993 7 N HN 0.427 nan 8.380 nan 0.000 0.426 8 G N 0.589 109.381 108.800 -0.013 0.000 2.422 8 G HA2 -0.148 3.813 3.960 0.001 0.000 0.218 8 G HA3 -0.148 3.813 3.960 0.001 0.000 0.218 8 G C 1.447 176.319 174.900 -0.046 0.000 1.146 8 G CA 0.558 45.650 45.100 -0.015 0.000 0.769 8 G HN 0.260 nan 8.290 nan 0.000 0.547 9 I N 1.385 121.923 120.570 -0.054 0.000 2.179 9 I HA -0.133 4.038 4.170 0.001 0.000 0.242 9 I C 2.919 178.998 176.117 -0.063 0.000 1.088 9 I CA 1.584 62.837 61.300 -0.078 0.000 1.357 9 I CB -1.425 36.533 38.000 -0.070 0.000 1.051 9 I HN 0.122 nan 8.210 nan 0.000 0.409 10 T N 1.018 115.547 114.554 -0.042 0.000 2.720 10 T HA -0.153 4.198 4.350 0.001 0.000 0.268 10 T C 2.057 176.742 174.700 -0.026 0.000 1.037 10 T CA 1.104 63.185 62.100 -0.030 0.000 1.144 10 T CB -0.116 68.739 68.868 -0.022 0.000 0.864 10 T HN 0.215 nan 8.240 nan 0.000 0.444 11 R N 0.500 120.986 120.500 -0.024 0.000 2.075 11 R HA 0.073 4.413 4.340 0.001 0.000 0.232 11 R C 2.369 178.658 176.300 -0.018 0.000 1.126 11 R CA 0.733 56.826 56.100 -0.012 0.000 0.963 11 R CB -1.058 29.240 30.300 -0.003 0.000 0.858 11 R HN 0.308 nan 8.270 nan 0.000 0.435 12 L N 1.883 123.077 121.223 -0.048 0.000 2.046 12 L HA -0.123 4.218 4.340 0.001 0.000 0.208 12 L C 1.931 178.768 176.870 -0.056 0.000 1.077 12 L CA 1.821 56.616 54.840 -0.075 0.000 0.747 12 L CB -0.381 41.571 42.059 -0.177 0.000 0.896 12 L HN -0.014 nan 8.230 nan 0.000 0.432 13 K N -0.804 119.562 120.400 -0.056 0.000 2.063 13 K HA -0.212 4.108 4.320 0.001 0.000 0.208 13 K C 2.289 178.890 176.600 0.002 0.000 1.048 13 K CA 1.349 57.621 56.287 -0.026 0.000 0.928 13 K CB -0.329 32.156 32.500 -0.025 0.000 0.713 13 K HN 0.268 nan 8.250 nan 0.000 0.442 14 R N 1.475 121.975 120.500 0.001 0.000 2.081 14 R HA -0.150 4.190 4.340 0.001 0.000 0.235 14 R C 1.621 177.936 176.300 0.025 0.000 1.131 14 R CA 1.546 57.653 56.100 0.011 0.000 0.960 14 R CB -0.021 30.284 30.300 0.009 0.000 0.856 14 R HN 0.168 nan 8.270 nan 0.000 0.436 15 E N 0.565 120.784 120.200 0.032 0.000 2.072 15 E HA -0.134 4.217 4.350 0.001 0.000 0.191 15 E C 1.910 178.553 176.600 0.071 0.000 0.985 15 E CA 0.952 57.385 56.400 0.054 0.000 0.801 15 E CB -0.021 29.717 29.700 0.065 0.000 0.750 15 E HN 0.390 nan 8.360 nan 0.000 0.452 16 E N -0.039 120.210 120.200 0.081 0.000 2.170 16 E HA 0.093 4.443 4.350 0.001 0.000 0.191 16 E C 0.771 177.428 176.600 0.096 0.000 0.981 16 E CA 0.753 57.227 56.400 0.124 0.000 0.830 16 E CB 0.235 30.047 29.700 0.187 0.000 0.775 16 E HN 0.225 nan 8.360 nan 0.000 0.470 17 G N 2.156 110.994 108.800 0.063 0.000 2.879 17 G HA2 -0.221 3.739 3.960 0.001 0.000 0.686 17 G HA3 -0.221 3.739 3.960 0.001 0.000 0.686 17 G C -0.743 174.192 174.900 0.058 0.000 1.115 17 G CA -0.055 45.071 45.100 0.043 0.000 0.770 17 G HN 0.130 nan 8.290 nan 0.000 0.601 18 E N 1.133 121.355 120.200 0.036 0.000 2.187 18 E HA 0.676 5.026 4.350 0.001 0.000 0.268 18 E C 0.073 176.693 176.600 0.034 0.000 0.896 18 E CA -1.057 55.373 56.400 0.050 0.000 0.766 18 E CB 0.991 30.710 29.700 0.032 0.000 1.142 18 E HN 0.533 nan 8.360 nan 0.000 0.408 19 R N 4.907 125.450 120.500 0.071 0.000 2.422 19 R HA 0.285 4.625 4.340 0.001 0.000 0.307 19 R C 0.604 176.969 176.300 0.108 0.000 1.004 19 R CA -0.272 55.858 56.100 0.050 0.000 0.882 19 R CB 0.908 31.185 30.300 -0.038 0.000 1.164 19 R HN 0.614 nan 8.270 nan 0.000 0.489 20 L N 1.550 122.812 121.223 0.066 0.000 2.478 20 L HA 0.054 4.395 4.340 0.001 0.000 0.223 20 L C 0.293 177.210 176.870 0.077 0.000 1.140 20 L CA 1.086 55.965 54.840 0.065 0.000 0.842 20 L CB -0.162 41.919 42.059 0.037 0.000 0.953 20 L HN 0.265 nan 8.230 nan 0.000 0.452 21 K N 0.881 121.337 120.400 0.093 0.000 2.206 21 K HA 0.535 4.856 4.320 0.001 0.000 0.264 21 K C -0.009 176.702 176.600 0.185 0.000 0.967 21 K CA -0.550 55.800 56.287 0.104 0.000 0.844 21 K CB 2.025 34.570 32.500 0.075 0.000 1.099 21 K HN -0.059 nan 8.250 nan 0.000 0.441 22 A N 2.958 125.866 122.820 0.146 0.000 2.520 22 A HA 0.177 4.498 4.320 0.001 0.000 0.235 22 A C -0.603 177.115 177.584 0.224 0.000 1.065 22 A CA 0.452 52.576 52.037 0.145 0.000 0.764 22 A CB -0.374 18.662 19.000 0.060 0.000 1.002 22 A HN 0.753 nan 8.150 nan 0.000 0.502 23 Y N -1.229 119.088 120.300 0.029 0.000 2.625 23 Y HA 0.707 5.258 4.550 0.001 0.000 0.338 23 Y C -0.241 175.671 175.900 0.020 0.000 1.123 23 Y CA -1.058 57.056 58.100 0.023 0.000 1.046 23 Y CB 0.890 39.364 38.460 0.024 0.000 1.299 23 Y HN 0.381 nan 8.280 nan 0.000 0.464 24 S N 2.587 118.317 115.700 0.050 0.000 2.438 24 S HA 0.190 4.660 4.470 0.001 0.000 0.293 24 S C -0.608 174.032 174.600 0.066 0.000 1.141 24 S CA -0.776 57.403 58.200 -0.035 0.000 1.080 24 S CB 0.206 63.413 63.200 0.011 0.000 0.978 24 S HN 0.745 nan 8.310 nan 0.000 0.479 25 D N 1.912 122.282 120.400 -0.049 0.000 2.380 25 D HA 0.033 4.674 4.640 0.001 0.000 0.254 25 D C 1.367 177.719 176.300 0.086 0.000 1.288 25 D CA -0.221 53.840 54.000 0.102 0.000 1.008 25 D CB 0.060 40.881 40.800 0.035 0.000 1.099 25 D HN 0.367 nan 8.370 nan 0.000 0.537 26 S N -0.890 114.864 115.700 0.090 0.000 2.474 26 S HA -0.135 4.336 4.470 0.001 0.000 0.235 26 S C 1.576 176.194 174.600 0.031 0.000 0.997 26 S CA 0.498 58.733 58.200 0.058 0.000 0.949 26 S CB -0.349 62.883 63.200 0.054 0.000 0.766 26 S HN 0.521 nan 8.310 nan 0.000 0.517 27 R N 0.423 120.932 120.500 0.016 0.000 2.280 27 R HA 0.304 4.644 4.340 0.001 0.000 0.195 27 R C 1.463 177.759 176.300 -0.008 0.000 0.935 27 R CA 0.477 56.576 56.100 -0.000 0.000 1.033 27 R CB 0.096 30.389 30.300 -0.012 0.000 0.964 27 R HN 0.568 nan 8.270 nan 0.000 0.489 28 G N 1.125 109.920 108.800 -0.008 0.000 2.148 28 G HA2 -0.207 3.754 3.960 0.001 0.000 0.203 28 G HA3 -0.207 3.754 3.960 0.001 0.000 0.203 28 G C 0.049 174.925 174.900 -0.040 0.000 0.993 28 G CA -0.569 44.521 45.100 -0.017 0.000 0.661 28 G HN 0.152 nan 8.290 nan 0.000 0.518 29 I N 2.029 122.562 120.570 -0.062 0.000 2.325 29 I HA 0.299 4.470 4.170 0.001 0.000 0.291 29 I C -2.012 174.018 176.117 -0.145 0.000 1.019 29 I CA -2.397 58.848 61.300 -0.091 0.000 1.302 29 I CB 1.478 39.423 38.000 -0.093 0.000 1.401 29 I HN -0.161 nan 8.210 nan 0.000 0.485 30 P HA 0.078 nan 4.420 nan 0.000 0.264 30 P C -0.816 176.342 177.300 -0.238 0.000 1.193 30 P CA 0.269 63.266 63.100 -0.173 0.000 0.763 30 P CB 0.519 32.161 31.700 -0.097 0.000 0.810 31 T N 3.567 117.875 114.554 -0.409 0.000 2.900 31 T HA 0.722 5.072 4.350 0.001 0.000 0.303 31 T C -0.578 173.936 174.700 -0.310 0.000 1.142 31 T CA -0.390 61.455 62.100 -0.425 0.000 1.007 31 T CB 1.284 69.736 68.868 -0.695 0.000 1.156 31 T HN 0.278 nan 8.240 nan 0.000 0.490 32 I N 0.053 120.620 120.570 -0.005 0.000 3.093 32 I HA 0.592 4.762 4.170 0.001 0.000 0.308 32 I C 0.601 176.844 176.117 0.210 0.000 1.303 32 I CA 0.181 61.573 61.300 0.153 0.000 0.975 32 I CB 1.688 39.760 38.000 0.119 0.000 1.286 32 I HN 0.902 nan 8.210 nan 0.000 0.459 33 G N 3.130 112.045 108.800 0.192 0.000 2.556 33 G HA2 -0.229 3.732 3.960 0.001 0.000 0.283 33 G HA3 -0.229 3.732 3.960 0.001 0.000 0.283 33 G C -0.484 174.525 174.900 0.183 0.000 1.177 33 G CA 0.065 45.253 45.100 0.148 0.000 0.978 33 G HN 0.930 nan 8.290 nan 0.000 0.554 34 V N 1.627 121.646 119.914 0.175 0.000 2.204 34 V HA 0.572 4.692 4.120 0.001 0.000 0.264 34 V C 1.398 177.675 176.094 0.306 0.000 1.106 34 V CA 0.928 63.349 62.300 0.200 0.000 0.947 34 V CB -0.230 31.655 31.823 0.105 0.000 1.164 34 V HN 2.691 nan 8.190 nan 0.000 0.461 35 G N 2.571 111.545 108.800 0.289 0.000 2.153 35 G HA2 -0.308 3.653 3.960 0.001 0.000 0.252 35 G HA3 -0.308 3.653 3.960 0.001 0.000 0.252 35 G C 0.106 175.127 174.900 0.202 0.000 0.994 35 G CA 0.541 45.788 45.100 0.245 0.000 0.698 35 G HN 0.900 nan 8.290 nan 0.000 0.521 36 H N 0.635 119.778 119.070 0.121 0.000 2.742 36 H HA 0.507 5.064 4.556 0.001 0.000 0.302 36 H C 1.706 177.045 175.328 0.019 0.000 1.069 36 H CA 1.177 57.276 56.048 0.084 0.000 1.446 36 H CB 0.999 30.807 29.762 0.077 0.000 1.462 36 H HN 0.246 nan 8.280 nan 0.000 0.499 37 T N 0.566 114.849 114.554 -0.452 0.000 3.003 37 T HA 0.299 4.650 4.350 0.001 0.000 0.261 37 T C 1.175 175.661 174.700 -0.356 0.000 1.003 37 T CA 0.036 61.953 62.100 -0.304 0.000 0.917 37 T CB 0.173 68.926 68.868 -0.193 0.000 1.084 37 T HN 0.556 nan 8.240 nan 0.000 0.522 38 G N 1.453 109.851 108.800 -0.670 0.000 2.553 38 G HA2 0.442 4.402 3.960 0.001 0.000 0.278 38 G HA3 0.442 4.402 3.960 0.001 0.000 0.278 38 G C -0.413 174.465 174.900 -0.038 0.000 1.349 38 G CA -0.919 44.000 45.100 -0.301 0.000 1.037 38 G HN 0.397 nan 8.290 nan 0.000 0.508 39 K N -1.337 119.116 120.400 0.088 0.000 2.276 39 K HA 0.337 4.657 4.320 0.001 0.000 0.259 39 K C -0.761 175.983 176.600 0.241 0.000 1.001 39 K CA -0.070 56.294 56.287 0.128 0.000 0.927 39 K CB 1.309 33.853 32.500 0.073 0.000 0.969 39 K HN 0.084 nan 8.250 nan 0.000 0.490 40 V N 2.752 122.748 119.914 0.136 0.000 2.443 40 V HA 0.042 4.162 4.120 0.001 0.000 0.293 40 V C -0.598 175.519 176.094 0.039 0.000 1.021 40 V CA -0.664 61.677 62.300 0.070 0.000 0.848 40 V CB 1.389 33.243 31.823 0.052 0.000 0.998 40 V HN 0.853 nan 8.190 nan 0.000 0.424 41 D N 4.288 124.701 120.400 0.021 0.000 2.708 41 D HA -0.208 4.432 4.640 0.001 0.000 0.236 41 D C 1.317 177.630 176.300 0.022 0.000 1.146 41 D CA 1.644 55.653 54.000 0.016 0.000 0.662 41 D CB -0.989 39.817 40.800 0.009 0.000 1.059 41 D HN 1.457 nan 8.370 nan 0.000 0.428 42 G N -0.563 108.256 108.800 0.031 0.000 2.176 42 G HA2 -0.352 3.609 3.960 0.001 0.000 0.253 42 G HA3 -0.352 3.609 3.960 0.001 0.000 0.253 42 G C 0.174 175.089 174.900 0.025 0.000 0.979 42 G CA 0.450 45.566 45.100 0.026 0.000 0.641 42 G HN 0.558 nan 8.290 nan 0.000 0.530 43 N N -0.234 118.484 118.700 0.030 0.000 2.292 43 N HA 0.604 5.345 4.740 0.001 0.000 0.303 43 N C 0.108 175.637 175.510 0.031 0.000 1.140 43 N CA -0.017 53.048 53.050 0.025 0.000 0.788 43 N CB 1.520 40.019 38.487 0.021 0.000 1.361 43 N HN 0.422 nan 8.380 nan 0.000 0.489 44 S N 0.142 115.854 115.700 0.020 0.000 2.562 44 S HA 0.173 4.643 4.470 0.001 0.000 0.281 44 S C 0.276 174.887 174.600 0.018 0.000 1.333 44 S CA -0.877 57.331 58.200 0.014 0.000 1.052 44 S CB 0.441 63.640 63.200 -0.000 0.000 0.884 44 S HN 0.273 nan 8.310 nan 0.000 0.506 45 V N 2.825 122.749 119.914 0.017 0.000 2.673 45 V HA 0.516 4.637 4.120 0.001 0.000 0.303 45 V C 0.795 176.888 176.094 -0.002 0.000 1.046 45 V CA 0.865 63.174 62.300 0.016 0.000 1.126 45 V CB -0.237 31.587 31.823 0.002 0.000 0.934 45 V HN 1.271 nan 8.190 nan 0.000 0.487 46 A N 3.731 126.555 122.820 0.006 0.000 2.599 46 A HA 0.682 5.003 4.320 0.001 0.000 0.290 46 A C -0.236 177.357 177.584 0.015 0.000 1.101 46 A CA -0.289 51.750 52.037 0.004 0.000 0.674 46 A CB 1.369 20.372 19.000 0.005 0.000 1.277 46 A HN 0.811 nan 8.150 nan 0.000 0.419 47 S N -0.520 115.189 115.700 0.016 0.000 2.552 47 S HA 0.415 4.886 4.470 0.001 0.000 0.289 47 S C 1.476 176.093 174.600 0.028 0.000 1.304 47 S CA 1.742 59.958 58.200 0.027 0.000 1.063 47 S CB -0.041 63.174 63.200 0.025 0.000 0.848 47 S HN 2.677 nan 8.310 nan 0.000 0.499 48 G N 4.003 112.824 108.800 0.036 0.000 2.241 48 G HA2 -0.291 3.669 3.960 0.001 0.000 0.244 48 G HA3 -0.291 3.669 3.960 0.001 0.000 0.244 48 G C 0.259 175.179 174.900 0.033 0.000 0.998 48 G CA 0.294 45.413 45.100 0.032 0.000 0.621 48 G HN 0.925 nan 8.290 nan 0.000 0.519 49 M N 2.362 121.983 119.600 0.035 0.000 2.252 49 M HA 0.477 4.958 4.480 0.001 0.000 0.348 49 M C -0.215 176.111 176.300 0.043 0.000 1.334 49 M CA 0.958 56.279 55.300 0.036 0.000 1.071 49 M CB 0.392 33.013 32.600 0.037 0.000 1.763 49 M HN 0.167 nan 8.290 nan 0.000 0.452 50 T N 6.784 121.360 114.554 0.036 0.000 2.893 50 T HA 0.731 5.081 4.350 0.001 0.000 0.291 50 T C -0.536 174.182 174.700 0.029 0.000 1.028 50 T CA -0.730 61.393 62.100 0.037 0.000 0.995 50 T CB 1.417 70.303 68.868 0.030 0.000 1.051 50 T HN 0.710 nan 8.240 nan 0.000 0.470 51 I N -0.874 119.714 120.570 0.030 0.000 3.042 51 I HA 0.800 4.971 4.170 0.001 0.000 0.310 51 I C 0.245 176.371 176.117 0.014 0.000 1.117 51 I CA -1.159 60.151 61.300 0.018 0.000 1.003 51 I CB 2.225 40.233 38.000 0.014 0.000 1.228 51 I HN 0.650 nan 8.210 nan 0.000 0.443 52 T N 0.229 114.786 114.554 0.005 0.000 2.849 52 T HA 0.529 4.879 4.350 0.001 0.000 0.284 52 T C 1.143 175.843 174.700 0.000 0.000 1.004 52 T CA -0.071 62.030 62.100 0.003 0.000 1.021 52 T CB 1.578 70.445 68.868 -0.002 0.000 1.013 52 T HN 0.869 nan 8.240 nan 0.000 0.527 53 A N 0.635 123.455 122.820 -0.000 0.000 1.978 53 A HA -0.054 4.267 4.320 0.001 0.000 0.220 53 A C 2.137 179.714 177.584 -0.011 0.000 1.170 53 A CA 1.649 53.684 52.037 -0.003 0.000 0.636 53 A CB -0.986 18.012 19.000 -0.004 0.000 0.810 53 A HN 0.905 nan 8.150 nan 0.000 0.448 54 E N -0.312 119.880 120.200 -0.013 0.000 2.107 54 E HA -0.114 4.237 4.350 0.001 0.000 0.191 54 E C 1.988 178.573 176.600 -0.025 0.000 0.982 54 E CA 1.355 57.743 56.400 -0.019 0.000 0.809 54 E CB -0.162 29.528 29.700 -0.016 0.000 0.756 54 E HN 0.502 nan 8.360 nan 0.000 0.459 55 K N 0.515 120.900 120.400 -0.024 0.000 2.097 55 K HA -0.044 4.276 4.320 0.001 0.000 0.206 55 K C 2.169 178.739 176.600 -0.050 0.000 1.049 55 K CA 1.377 57.642 56.287 -0.036 0.000 0.933 55 K CB -0.650 31.832 32.500 -0.030 0.000 0.717 55 K HN 0.070 nan 8.250 nan 0.000 0.442 56 S N -0.494 115.188 115.700 -0.031 0.000 2.370 56 S HA -0.123 4.347 4.470 0.001 0.000 0.226 56 S C 1.913 176.491 174.600 -0.037 0.000 1.033 56 S CA 1.860 60.045 58.200 -0.025 0.000 1.011 56 S CB -0.442 62.760 63.200 0.004 0.000 0.852 56 S HN 0.439 nan 8.310 nan 0.000 0.457 57 S N 0.844 116.522 115.700 -0.037 0.000 2.368 57 S HA -0.107 4.364 4.470 0.001 0.000 0.225 57 S C 1.849 176.418 174.600 -0.051 0.000 1.030 57 S CA 1.329 59.502 58.200 -0.045 0.000 0.999 57 S CB -0.492 62.684 63.200 -0.039 0.000 0.844 57 S HN 0.700 nan 8.310 nan 0.000 0.459 58 E N 1.008 121.178 120.200 -0.051 0.000 2.058 58 E HA -0.154 4.197 4.350 0.001 0.000 0.194 58 E C 1.948 178.508 176.600 -0.067 0.000 0.997 58 E CA 1.027 57.396 56.400 -0.052 0.000 0.801 58 E CB -0.169 29.502 29.700 -0.049 0.000 0.746 58 E HN 0.430 nan 8.360 nan 0.000 0.450 59 L N 0.460 121.617 121.223 -0.111 0.000 2.083 59 L HA -0.179 4.161 4.340 0.001 0.000 0.209 59 L C 2.651 179.497 176.870 -0.040 0.000 1.083 59 L CA 0.392 55.121 54.840 -0.185 0.000 0.752 59 L CB -0.397 41.416 42.059 -0.410 0.000 0.899 59 L HN 0.272 nan 8.230 nan 0.000 0.433 60 L N 0.061 121.267 121.223 -0.028 0.000 2.046 60 L HA -0.199 4.141 4.340 0.001 0.000 0.208 60 L C 2.490 179.331 176.870 -0.049 0.000 1.077 60 L CA 1.811 56.635 54.840 -0.027 0.000 0.747 60 L CB -0.556 41.446 42.059 -0.096 0.000 0.896 60 L HN 0.098 nan 8.230 nan 0.000 0.432 61 K N -0.541 119.827 120.400 -0.052 0.000 2.097 61 K HA -0.230 4.091 4.320 0.001 0.000 0.206 61 K C 2.018 178.615 176.600 -0.006 0.000 1.049 61 K CA 1.514 57.774 56.287 -0.046 0.000 0.933 61 K CB -0.156 32.320 32.500 -0.040 0.000 0.717 61 K HN 0.533 nan 8.250 nan 0.000 0.442 62 E N 1.345 121.559 120.200 0.025 0.000 2.051 62 E HA -0.220 4.131 4.350 0.001 0.000 0.192 62 E C 1.148 177.829 176.600 0.135 0.000 0.991 62 E CA 1.466 57.910 56.400 0.074 0.000 0.799 62 E CB 0.114 29.863 29.700 0.082 0.000 0.748 62 E HN 0.181 nan 8.360 nan 0.000 0.449 63 D N 0.172 120.684 120.400 0.186 0.000 2.312 63 D HA -0.069 4.572 4.640 0.001 0.000 0.211 63 D C 1.748 178.181 176.300 0.221 0.000 0.964 63 D CA 0.494 54.682 54.000 0.313 0.000 0.877 63 D CB 0.083 41.139 40.800 0.426 0.000 0.924 63 D HN 0.277 nan 8.370 nan 0.000 0.515 64 L N 0.450 121.677 121.223 0.008 0.000 2.558 64 L HA 0.014 4.354 4.340 0.001 0.000 0.225 64 L C 2.228 178.955 176.870 -0.238 0.000 1.128 64 L CA 0.198 54.905 54.840 -0.221 0.000 0.868 64 L CB -0.001 41.918 42.059 -0.233 0.000 1.006 64 L HN -0.096 nan 8.230 nan 0.000 0.454 65 Q N 0.112 119.879 119.800 -0.054 0.000 2.181 65 Q HA -0.220 4.120 4.340 0.001 0.000 0.205 65 Q C 2.046 178.061 176.000 0.025 0.000 0.980 65 Q CA 1.957 57.761 55.803 0.002 0.000 0.862 65 Q CB -0.237 28.547 28.738 0.076 0.000 0.905 65 Q HN 0.767 nan 8.270 nan 0.000 0.429 66 W N -0.242 121.091 121.300 0.055 0.000 2.402 66 W HA -0.064 4.596 4.660 0.001 0.000 0.286 66 W C 1.374 177.905 176.519 0.021 0.000 1.221 66 W CA 0.490 57.855 57.345 0.035 0.000 1.257 66 W CB -0.735 28.739 29.460 0.023 0.000 1.120 66 W HN -0.117 nan 8.180 nan 0.000 0.551 67 V N 2.107 121.577 119.914 -0.741 0.000 2.307 67 V HA -0.276 3.845 4.120 0.001 0.000 0.245 67 V C 2.543 178.445 176.094 -0.321 0.000 1.045 67 V CA 2.434 64.303 62.300 -0.717 0.000 1.024 67 V CB -0.907 30.379 31.823 -0.894 0.000 0.651 67 V HN 0.094 nan 8.190 nan 0.000 0.449 68 E N 0.076 120.147 120.200 -0.214 0.000 2.110 68 E HA -0.233 4.117 4.350 0.001 0.000 0.193 68 E C 1.944 178.560 176.600 0.026 0.000 0.988 68 E CA 1.453 57.830 56.400 -0.038 0.000 0.804 68 E CB -0.231 29.497 29.700 0.047 0.000 0.745 68 E HN 0.600 nan 8.360 nan 0.000 0.458 69 D N 0.697 121.118 120.400 0.036 0.000 2.144 69 D HA -0.132 4.509 4.640 0.001 0.000 0.199 69 D C 1.893 178.248 176.300 0.090 0.000 0.984 69 D CA 1.275 55.323 54.000 0.079 0.000 0.834 69 D CB -0.270 40.595 40.800 0.108 0.000 0.955 69 D HN 0.165 nan 8.370 nan 0.000 0.465 70 A N 0.723 123.596 122.820 0.088 0.000 1.902 70 A HA -0.126 4.194 4.320 0.001 0.000 0.217 70 A C 2.378 180.023 177.584 0.101 0.000 1.181 70 A CA 0.865 52.974 52.037 0.120 0.000 0.623 70 A CB -0.696 18.396 19.000 0.152 0.000 0.818 70 A HN 0.185 nan 8.150 nan 0.000 0.443 71 I N -0.684 119.888 120.570 0.004 0.000 2.226 71 I HA -0.224 3.946 4.170 0.001 0.000 0.245 71 I C 2.840 179.034 176.117 0.128 0.000 1.100 71 I CA 1.550 62.868 61.300 0.030 0.000 1.374 71 I CB -0.289 37.634 38.000 -0.128 0.000 1.057 71 I HN 0.420 nan 8.210 nan 0.000 0.413 72 S N 0.523 116.298 115.700 0.125 0.000 2.382 72 S HA -0.186 4.284 4.470 0.001 0.000 0.228 72 S C 2.191 176.855 174.600 0.106 0.000 1.027 72 S CA 2.045 60.318 58.200 0.122 0.000 0.991 72 S CB -0.262 62.999 63.200 0.102 0.000 0.823 72 S HN 0.600 nan 8.310 nan 0.000 0.469 73 S N 0.488 116.251 115.700 0.105 0.000 2.446 73 S HA 0.217 4.687 4.470 0.001 0.000 0.225 73 S C 1.782 176.442 174.600 0.099 0.000 1.016 73 S CA 0.415 58.671 58.200 0.092 0.000 0.943 73 S CB -0.433 62.819 63.200 0.086 0.000 0.786 73 S HN 0.514 nan 8.310 nan 0.000 0.508 74 L N 1.124 122.427 121.223 0.134 0.000 2.298 74 L HA 0.297 4.638 4.340 0.001 0.000 0.209 74 L C 0.092 177.039 176.870 0.129 0.000 1.084 74 L CA 0.110 55.029 54.840 0.133 0.000 0.816 74 L CB 0.074 42.254 42.059 0.201 0.000 0.967 74 L HN 0.150 nan 8.230 nan 0.000 0.460 75 V N 0.471 120.484 119.914 0.164 0.000 2.407 75 V HA 0.193 4.314 4.120 0.001 0.000 0.278 75 V C 0.606 176.774 176.094 0.123 0.000 1.037 75 V CA -0.262 62.134 62.300 0.160 0.000 0.900 75 V CB 1.432 33.386 31.823 0.219 0.000 0.983 75 V HN 0.274 nan 8.190 nan 0.000 0.459 76 R N 2.554 123.112 120.500 0.097 0.000 2.472 76 R HA 0.297 4.638 4.340 0.001 0.000 0.279 76 R C -0.061 176.290 176.300 0.085 0.000 0.953 76 R CA -0.005 56.142 56.100 0.079 0.000 1.088 76 R CB 1.033 31.366 30.300 0.055 0.000 1.197 76 R HN 0.675 nan 8.270 nan 0.000 0.536 77 V N -2.205 117.776 119.914 0.111 0.000 3.046 77 V HA 0.665 4.785 4.120 0.001 0.000 0.316 77 V C -2.650 173.553 176.094 0.183 0.000 1.104 77 V CA -3.147 59.234 62.300 0.136 0.000 1.006 77 V CB 1.741 33.639 31.823 0.124 0.000 1.058 77 V HN -0.168 nan 8.190 nan 0.000 0.440 78 P HA 0.438 nan 4.420 nan 0.000 0.268 78 P C -1.044 176.375 177.300 0.198 0.000 1.205 78 P CA 0.168 63.361 63.100 0.155 0.000 0.771 78 P CB 0.275 32.037 31.700 0.103 0.000 0.858 79 L N 2.465 123.761 121.223 0.122 0.000 2.410 79 L HA 0.413 4.754 4.340 0.001 0.000 0.270 79 L C 0.516 177.382 176.870 -0.007 0.000 0.983 79 L CA -1.081 53.819 54.840 0.099 0.000 0.822 79 L CB 1.844 44.030 42.059 0.212 0.000 1.285 79 L HN 0.383 nan 8.230 nan 0.000 0.409 80 N N 1.126 119.767 118.700 -0.099 0.000 2.379 80 N HA 0.057 4.797 4.740 0.001 0.000 0.260 80 N C 0.472 175.943 175.510 -0.065 0.000 1.254 80 N CA -0.464 52.521 53.050 -0.108 0.000 0.958 80 N CB 0.616 39.006 38.487 -0.162 0.000 1.208 80 N HN 0.561 nan 8.380 nan 0.000 0.532 81 Q N -0.345 119.416 119.800 -0.066 0.000 2.119 81 Q HA -0.024 4.317 4.340 0.001 0.000 0.201 81 Q C 0.944 176.950 176.000 0.011 0.000 0.972 81 Q CA 1.596 57.383 55.803 -0.027 0.000 0.847 81 Q CB -0.275 28.430 28.738 -0.054 0.000 0.903 81 Q HN 0.637 nan 8.270 nan 0.000 0.433 82 N N -0.049 118.619 118.700 -0.054 0.000 2.120 82 N HA -0.156 4.585 4.740 0.001 0.000 0.188 82 N C 1.625 177.089 175.510 -0.075 0.000 1.024 82 N CA 1.388 54.403 53.050 -0.058 0.000 0.852 82 N CB -0.184 38.246 38.487 -0.095 0.000 1.003 82 N HN 0.430 nan 8.380 nan 0.000 0.424 83 Q N -0.444 119.222 119.800 -0.225 0.000 2.061 83 Q HA -0.181 4.160 4.340 0.001 0.000 0.204 83 Q C 1.829 177.882 176.000 0.087 0.000 0.984 83 Q CA 1.440 57.019 55.803 -0.373 0.000 0.846 83 Q CB -0.314 28.039 28.738 -0.642 0.000 0.902 83 Q HN 0.468 nan 8.270 nan 0.000 0.421 84 Y N 1.818 122.107 120.300 -0.019 0.000 2.128 84 Y HA -0.271 4.279 4.550 0.001 0.000 0.284 84 Y C 1.729 177.643 175.900 0.023 0.000 1.154 84 Y CA 1.786 59.900 58.100 0.022 0.000 1.149 84 Y CB 0.001 38.452 38.460 -0.016 0.000 0.976 84 Y HN 0.113 nan 8.280 nan 0.000 0.505 85 D N -0.018 120.489 120.400 0.177 0.000 2.144 85 D HA -0.171 4.470 4.640 0.001 0.000 0.199 85 D C 2.254 178.581 176.300 0.045 0.000 0.984 85 D CA 1.385 55.436 54.000 0.084 0.000 0.834 85 D CB -0.570 40.276 40.800 0.076 0.000 0.955 85 D HN 0.493 nan 8.370 nan 0.000 0.465 86 A N 0.585 123.482 122.820 0.128 0.000 1.902 86 A HA -0.156 4.164 4.320 0.001 0.000 0.217 86 A C 2.264 180.034 177.584 0.309 0.000 1.181 86 A CA 1.351 53.529 52.037 0.235 0.000 0.623 86 A CB -0.549 18.626 19.000 0.291 0.000 0.818 86 A HN 0.148 nan 8.150 nan 0.000 0.443 87 M N -1.070 118.680 119.600 0.251 0.000 2.159 87 M HA -0.186 4.295 4.480 0.001 0.000 0.263 87 M C 2.332 178.468 176.300 -0.273 0.000 1.063 87 M CA 1.317 56.610 55.300 -0.010 0.000 1.110 87 M CB -0.686 31.859 32.600 -0.093 0.000 1.374 87 M HN 0.540 nan 8.290 nan 0.000 0.411 88 C N -0.675 118.440 119.300 -0.308 0.000 2.413 88 C HA -0.152 4.309 4.460 0.001 0.000 0.276 88 C C 3.229 178.101 174.990 -0.197 0.000 1.248 88 C CA 1.546 60.361 59.018 -0.338 0.000 1.742 88 C CB -0.969 26.585 27.740 -0.311 0.000 2.017 88 C HN 0.616 nan 8.230 nan 0.000 0.481 89 S N 0.127 115.774 115.700 -0.089 0.000 2.368 89 S HA -0.142 4.329 4.470 0.001 0.000 0.224 89 S C 1.759 176.371 174.600 0.020 0.000 1.029 89 S CA 1.457 59.653 58.200 -0.007 0.000 0.988 89 S CB -0.384 62.843 63.200 0.046 0.000 0.838 89 S HN 0.493 nan 8.310 nan 0.000 0.462 90 L N 1.657 122.862 121.223 -0.029 0.000 1.994 90 L HA 0.031 4.371 4.340 0.001 0.000 0.208 90 L C 2.039 178.780 176.870 -0.216 0.000 1.071 90 L CA 1.874 56.623 54.840 -0.151 0.000 0.745 90 L CB -0.649 41.161 42.059 -0.415 0.000 0.892 90 L HN 0.416 nan 8.230 nan 0.000 0.431 91 I N -1.505 118.886 120.570 -0.297 0.000 2.252 91 I HA -0.280 3.891 4.170 0.001 0.000 0.245 91 I C 2.312 178.388 176.117 -0.069 0.000 1.102 91 I CA 1.290 62.418 61.300 -0.287 0.000 1.385 91 I CB -0.441 37.247 38.000 -0.520 0.000 1.064 91 I HN 0.256 nan 8.210 nan 0.000 0.414 92 F N 1.821 121.620 119.950 -0.251 0.000 2.192 92 F HA -0.281 4.246 4.527 0.001 0.000 0.301 92 F C 2.165 178.007 175.800 0.069 0.000 1.079 92 F CA 2.008 59.934 58.000 -0.124 0.000 1.303 92 F CB -0.480 38.422 39.000 -0.163 0.000 1.024 92 F HN 0.131 nan 8.300 nan 0.000 0.494 93 N N 0.559 119.314 118.700 0.092 0.000 2.124 93 N HA -0.149 4.592 4.740 0.001 0.000 0.188 93 N C 2.051 177.543 175.510 -0.031 0.000 1.045 93 N CA 1.595 54.658 53.050 0.022 0.000 0.846 93 N CB -0.206 38.314 38.487 0.055 0.000 1.020 93 N HN 0.432 nan 8.380 nan 0.000 0.432 94 I N -2.292 118.221 120.570 -0.096 0.000 3.059 94 I HA 0.349 4.519 4.170 0.001 0.000 0.270 94 I C 0.777 176.826 176.117 -0.113 0.000 1.238 94 I CA 0.395 61.595 61.300 -0.167 0.000 1.478 94 I CB -0.227 37.475 38.000 -0.497 0.000 1.097 94 I HN 0.197 nan 8.210 nan 0.000 0.455 95 G N 2.148 110.949 108.800 0.001 0.000 2.699 95 G HA2 -0.242 3.718 3.960 0.001 0.000 0.686 95 G HA3 -0.242 3.718 3.960 0.001 0.000 0.686 95 G C 0.169 175.144 174.900 0.125 0.000 1.301 95 G CA 0.057 45.196 45.100 0.065 0.000 0.816 95 G HN 0.415 nan 8.290 nan 0.000 0.595 96 K N -0.072 120.442 120.400 0.191 0.000 2.026 96 K HA -0.054 4.266 4.320 0.001 0.000 0.208 96 K C 2.718 179.399 176.600 0.135 0.000 1.048 96 K CA 2.264 58.699 56.287 0.246 0.000 0.929 96 K CB -0.403 32.227 32.500 0.218 0.000 0.713 96 K HN 0.516 nan 8.250 nan 0.000 0.439 97 S N -0.135 115.586 115.700 0.036 0.000 2.356 97 S HA -0.137 4.333 4.470 0.001 0.000 0.223 97 S C 1.936 176.552 174.600 0.027 0.000 1.032 97 S CA 1.284 59.497 58.200 0.022 0.000 1.005 97 S CB -0.367 62.827 63.200 -0.010 0.000 0.867 97 S HN 0.515 nan 8.310 nan 0.000 0.449 98 A N 0.516 123.337 122.820 0.002 0.000 1.883 98 A HA -0.066 4.255 4.320 0.001 0.000 0.217 98 A C 1.967 179.503 177.584 -0.080 0.000 1.186 98 A CA 1.744 53.766 52.037 -0.025 0.000 0.624 98 A CB -1.064 17.814 19.000 -0.204 0.000 0.822 98 A HN 0.640 nan 8.150 nan 0.000 0.444 99 F N 1.074 120.877 119.950 -0.245 0.000 2.134 99 F HA -0.068 4.460 4.527 0.001 0.000 0.299 99 F C 2.507 178.264 175.800 -0.072 0.000 1.097 99 F CA 1.118 58.986 58.000 -0.220 0.000 1.264 99 F CB -0.539 38.342 39.000 -0.198 0.000 1.001 99 F HN 0.243 nan 8.300 nan 0.000 0.479 100 A N 0.016 122.789 122.820 -0.079 0.000 1.978 100 A HA -0.086 4.235 4.320 0.001 0.000 0.220 100 A C 2.321 179.812 177.584 -0.154 0.000 1.170 100 A CA 1.661 53.614 52.037 -0.139 0.000 0.636 100 A CB -1.710 17.290 19.000 -0.000 0.000 0.810 100 A HN 0.508 nan 8.150 nan 0.000 0.448 101 G N -0.510 108.246 108.800 -0.074 0.000 3.042 101 G HA2 0.293 4.253 3.960 0.001 0.000 0.212 101 G HA3 0.293 4.253 3.960 0.001 0.000 0.212 101 G C 0.739 175.640 174.900 0.000 0.000 1.166 101 G CA 0.712 45.800 45.100 -0.021 0.000 0.767 101 G HN 0.728 nan 8.290 nan 0.000 0.546 102 S N -1.043 114.629 115.700 -0.048 0.000 2.617 102 S HA 0.322 4.792 4.470 0.001 0.000 0.269 102 S C 1.296 175.885 174.600 -0.019 0.000 1.292 102 S CA 0.161 58.408 58.200 0.079 0.000 1.010 102 S CB 1.634 64.897 63.200 0.105 0.000 0.944 102 S HN -0.060 nan 8.310 nan 0.000 0.536 103 T N 1.765 116.349 114.554 0.050 0.000 2.867 103 T HA -0.073 4.277 4.350 0.001 0.000 0.268 103 T C 1.871 176.572 174.700 0.003 0.000 1.057 103 T CA 1.177 63.282 62.100 0.007 0.000 1.136 103 T CB -0.441 68.432 68.868 0.008 0.000 0.874 103 T HN 0.478 nan 8.240 nan 0.000 0.466 104 V N 1.707 121.647 119.914 0.044 0.000 2.252 104 V HA -0.183 3.937 4.120 0.001 0.000 0.249 104 V C 2.391 178.455 176.094 -0.049 0.000 1.056 104 V CA 1.713 64.028 62.300 0.026 0.000 1.022 104 V CB -0.726 31.111 31.823 0.023 0.000 0.641 104 V HN 0.358 nan 8.190 nan 0.000 0.445 105 L N 0.146 121.212 121.223 -0.262 0.000 2.027 105 L HA -0.124 4.217 4.340 0.001 0.000 0.206 105 L C 2.577 179.355 176.870 -0.153 0.000 1.074 105 L CA 2.145 56.784 54.840 -0.336 0.000 0.745 105 L CB -0.818 40.794 42.059 -0.745 0.000 0.898 105 L HN 0.217 nan 8.230 nan 0.000 0.433 106 R N -1.193 119.228 120.500 -0.132 0.000 2.081 106 R HA -0.171 4.169 4.340 0.001 0.000 0.235 106 R C 2.207 178.471 176.300 -0.060 0.000 1.131 106 R CA 1.549 57.600 56.100 -0.081 0.000 0.960 106 R CB -0.136 30.127 30.300 -0.062 0.000 0.856 106 R HN 0.461 nan 8.270 nan 0.000 0.436 107 Q N 0.608 120.379 119.800 -0.048 0.000 2.079 107 Q HA -0.129 4.212 4.340 0.001 0.000 0.200 107 Q C 2.314 178.263 176.000 -0.086 0.000 0.974 107 Q CA 1.168 56.943 55.803 -0.046 0.000 0.840 107 Q CB -0.277 28.451 28.738 -0.016 0.000 0.898 107 Q HN 0.415 nan 8.270 nan 0.000 0.430 108 L N 1.055 122.242 121.223 -0.060 0.000 1.990 108 L HA -0.243 4.098 4.340 0.001 0.000 0.213 108 L C 1.866 178.643 176.870 -0.155 0.000 1.072 108 L CA 1.253 56.036 54.840 -0.094 0.000 0.755 108 L CB -0.533 41.575 42.059 0.083 0.000 0.889 108 L HN 0.216 nan 8.230 nan 0.000 0.432 109 N N -0.183 118.475 118.700 -0.069 0.000 2.520 109 N HA -0.057 4.684 4.740 0.001 0.000 0.185 109 N C 1.554 177.027 175.510 -0.062 0.000 1.068 109 N CA 0.822 53.843 53.050 -0.047 0.000 0.911 109 N CB -0.021 38.453 38.487 -0.021 0.000 0.961 109 N HN 0.350 nan 8.380 nan 0.000 0.446 110 L N 0.390 121.562 121.223 -0.084 0.000 2.592 110 L HA 0.148 4.488 4.340 0.001 0.000 0.227 110 L C 0.350 177.160 176.870 -0.100 0.000 1.127 110 L CA 0.095 54.894 54.840 -0.068 0.000 0.884 110 L CB -0.051 41.978 42.059 -0.049 0.000 1.065 110 L HN 0.001 nan 8.230 nan 0.000 0.457 111 K N 0.264 120.528 120.400 -0.228 0.000 3.129 111 K HA -0.212 4.108 4.320 0.001 0.000 0.273 111 K C -0.412 176.043 176.600 -0.241 0.000 1.123 111 K CA 0.633 56.691 56.287 -0.380 0.000 0.800 111 K CB -2.075 30.398 32.500 -0.044 0.000 1.238 111 K HN 0.515 nan 8.250 nan 0.000 0.492 112 N N 0.742 119.325 118.700 -0.195 0.000 3.083 112 N HA 0.139 4.880 4.740 0.001 0.000 0.260 112 N C 0.393 175.911 175.510 0.013 0.000 1.163 112 N CA -0.407 52.624 53.050 -0.032 0.000 1.060 112 N CB 0.207 38.687 38.487 -0.010 0.000 1.345 112 N HN 0.162 nan 8.380 nan 0.000 0.515 113 Y N 0.538 120.932 120.300 0.156 0.000 2.242 113 Y HA -0.204 4.346 4.550 0.001 0.000 0.291 113 Y C 2.612 178.665 175.900 0.255 0.000 1.137 113 Y CA 0.937 59.197 58.100 0.267 0.000 1.181 113 Y CB 0.039 38.659 38.460 0.266 0.000 0.989 113 Y HN 0.420 nan 8.280 nan 0.000 0.527 114 Q N 0.567 120.553 119.800 0.310 0.000 2.084 114 Q HA -0.144 4.197 4.340 0.001 0.000 0.202 114 Q C 2.337 178.404 176.000 0.112 0.000 0.978 114 Q CA 1.805 57.723 55.803 0.192 0.000 0.844 114 Q CB -0.474 28.346 28.738 0.137 0.000 0.898 114 Q HN 0.393 nan 8.270 nan 0.000 0.426 115 A N 0.254 123.128 122.820 0.091 0.000 1.933 115 A HA -0.049 4.271 4.320 0.001 0.000 0.218 115 A C 2.287 179.899 177.584 0.046 0.000 1.175 115 A CA 1.759 53.828 52.037 0.053 0.000 0.628 115 A CB -1.161 17.860 19.000 0.036 0.000 0.814 115 A HN 0.528 nan 8.150 nan 0.000 0.444 116 A N -0.015 122.833 122.820 0.047 0.000 1.902 116 A HA 0.120 4.441 4.320 0.001 0.000 0.217 116 A C 2.523 180.089 177.584 -0.030 0.000 1.181 116 A CA 2.216 54.269 52.037 0.027 0.000 0.623 116 A CB -1.069 17.965 19.000 0.057 0.000 0.818 116 A HN 1.066 nan 8.150 nan 0.000 0.443 117 A N 0.021 122.709 122.820 -0.219 0.000 1.877 117 A HA -0.199 4.121 4.320 0.001 0.000 0.216 117 A C 1.764 179.299 177.584 -0.082 0.000 1.186 117 A CA 1.940 53.723 52.037 -0.423 0.000 0.620 117 A CB -0.640 18.217 19.000 -0.239 0.000 0.822 117 A HN 0.458 nan 8.150 nan 0.000 0.443 118 D N 0.006 120.410 120.400 0.006 0.000 2.178 118 D HA -0.004 4.637 4.640 0.001 0.000 0.202 118 D C 2.040 178.401 176.300 0.101 0.000 0.974 118 D CA 1.294 55.322 54.000 0.046 0.000 0.841 118 D CB -0.363 40.459 40.800 0.036 0.000 0.953 118 D HN 0.441 nan 8.370 nan 0.000 0.478 119 A N -0.061 122.837 122.820 0.129 0.000 2.121 119 A HA -0.110 4.211 4.320 0.001 0.000 0.218 119 A C 1.722 179.472 177.584 0.276 0.000 1.154 119 A CA 0.418 52.542 52.037 0.145 0.000 0.679 119 A CB -0.790 18.277 19.000 0.112 0.000 0.795 119 A HN 0.080 nan 8.150 nan 0.000 0.458 120 F N 0.281 120.275 119.950 0.073 0.000 2.161 120 F HA -0.157 4.370 4.527 0.001 0.000 0.300 120 F C 1.922 177.833 175.800 0.185 0.000 1.089 120 F CA 1.286 59.382 58.000 0.159 0.000 1.282 120 F CB -0.447 38.578 39.000 0.041 0.000 1.010 120 F HN 0.151 nan 8.300 nan 0.000 0.485 121 L N -0.648 120.741 121.223 0.276 0.000 2.465 121 L HA -0.149 4.191 4.340 0.001 0.000 0.224 121 L C 1.987 178.901 176.870 0.073 0.000 1.145 121 L CA 0.445 55.379 54.840 0.157 0.000 0.834 121 L CB -0.664 41.450 42.059 0.092 0.000 0.944 121 L HN 0.203 nan 8.230 nan 0.000 0.451 122 L N -1.674 119.550 121.223 0.003 0.000 2.291 122 L HA -0.105 4.236 4.340 0.001 0.000 0.214 122 L C 0.643 177.315 176.870 -0.330 0.000 1.120 122 L CA 0.809 55.516 54.840 -0.223 0.000 0.799 122 L CB -0.261 41.554 42.059 -0.407 0.000 0.925 122 L HN 0.351 nan 8.230 nan 0.000 0.446 123 W N 1.629 122.941 121.300 0.020 0.000 1.611 123 W HA 0.155 4.815 4.660 0.001 0.000 0.395 123 W C 1.419 177.955 176.519 0.029 0.000 0.698 123 W CA -0.552 56.801 57.345 0.013 0.000 1.845 123 W CB 0.087 29.543 29.460 -0.007 0.000 1.818 123 W HN 0.087 nan 8.180 nan 0.000 0.270 124 K N -0.148 120.324 120.400 0.120 0.000 2.391 124 K HA 0.178 4.498 4.320 0.001 0.000 0.197 124 K C 0.678 177.323 176.600 0.075 0.000 1.087 124 K CA -0.327 56.017 56.287 0.096 0.000 1.012 124 K CB 0.491 33.023 32.500 0.053 0.000 0.925 124 K HN 0.015 nan 8.250 nan 0.000 0.547 125 K N 1.481 121.917 120.400 0.060 0.000 2.118 125 K HA 0.508 4.828 4.320 0.001 0.000 0.267 125 K C -1.445 175.196 176.600 0.069 0.000 0.991 125 K CA -0.517 55.797 56.287 0.045 0.000 0.916 125 K CB 1.491 33.999 32.500 0.013 0.000 1.041 125 K HN 0.205 nan 8.250 nan 0.000 0.455 126 A N 2.888 125.740 122.820 0.054 0.000 2.437 126 A HA 0.620 4.940 4.320 0.001 0.000 0.293 126 A C 0.079 177.686 177.584 0.037 0.000 1.038 126 A CA -0.066 52.003 52.037 0.053 0.000 0.708 126 A CB 1.078 20.113 19.000 0.059 0.000 1.251 126 A HN 1.024 nan 8.150 nan 0.000 0.409 127 G N 2.055 110.874 108.800 0.032 0.000 2.596 127 G HA2 -0.292 3.669 3.960 0.001 0.000 0.295 127 G HA3 -0.292 3.669 3.960 0.001 0.000 0.295 127 G C 0.680 175.591 174.900 0.018 0.000 1.240 127 G CA 0.700 45.813 45.100 0.023 0.000 0.985 127 G HN 0.953 nan 8.290 nan 0.000 0.555 128 K N 1.090 121.499 120.400 0.015 0.000 2.476 128 K HA 0.120 4.440 4.320 0.001 0.000 0.196 128 K C -0.031 176.575 176.600 0.012 0.000 1.025 128 K CA 0.251 56.545 56.287 0.011 0.000 1.138 128 K CB 0.215 32.721 32.500 0.009 0.000 0.860 128 K HN 0.391 nan 8.250 nan 0.000 0.515 129 D N 1.178 121.588 120.400 0.016 0.000 2.414 129 D HA 0.105 4.745 4.640 0.001 0.000 0.232 129 D C -1.818 174.493 176.300 0.017 0.000 1.070 129 D CA -2.315 51.695 54.000 0.017 0.000 0.839 129 D CB 1.816 42.629 40.800 0.021 0.000 1.079 129 D HN -0.113 nan 8.370 nan 0.000 0.521 130 P HA -0.026 nan 4.420 nan 0.000 0.226 130 P C 0.204 177.511 177.300 0.011 0.000 1.153 130 P CA 0.766 63.870 63.100 0.005 0.000 0.777 130 P CB 0.444 32.143 31.700 -0.002 0.000 0.794 131 D N -1.927 118.484 120.400 0.020 0.000 2.582 131 D HA 0.025 4.666 4.640 0.001 0.000 0.246 131 D C 1.361 177.684 176.300 0.038 0.000 1.334 131 D CA -0.542 53.474 54.000 0.027 0.000 0.805 131 D CB -1.240 39.572 40.800 0.021 0.000 1.087 131 D HN 0.091 nan 8.370 nan 0.000 0.499 132 I N 0.247 120.841 120.570 0.040 0.000 2.454 132 I HA -0.120 4.050 4.170 0.001 0.000 0.254 132 I C 1.291 177.442 176.117 0.057 0.000 1.156 132 I CA 1.080 62.406 61.300 0.044 0.000 1.433 132 I CB 0.264 38.289 38.000 0.041 0.000 1.082 132 I HN 0.020 nan 8.210 nan 0.000 0.432 133 L N -0.122 121.144 121.223 0.072 0.000 2.592 133 L HA -0.025 4.316 4.340 0.001 0.000 0.227 133 L C 2.018 178.947 176.870 0.098 0.000 1.127 133 L CA -0.245 54.650 54.840 0.092 0.000 0.884 133 L CB -0.199 41.931 42.059 0.119 0.000 1.065 133 L HN 0.291 nan 8.230 nan 0.000 0.457 134 L N 1.532 122.803 121.223 0.080 0.000 2.046 134 L HA -0.054 4.287 4.340 0.001 0.000 0.208 134 L C -0.436 176.479 176.870 0.075 0.000 1.077 134 L CA 2.104 56.992 54.840 0.079 0.000 0.747 134 L CB -1.240 40.853 42.059 0.056 0.000 0.896 134 L HN 0.075 nan 8.230 nan 0.000 0.432 135 P HA -0.203 nan 4.420 nan 0.000 0.215 135 P C 1.569 178.909 177.300 0.066 0.000 1.153 135 P CA 1.570 64.703 63.100 0.055 0.000 0.853 135 P CB -0.150 31.577 31.700 0.044 0.000 0.788 136 R N -0.163 120.385 120.500 0.079 0.000 2.073 136 R HA -0.133 4.208 4.340 0.001 0.000 0.234 136 R C 2.229 178.603 176.300 0.124 0.000 1.134 136 R CA 1.365 57.521 56.100 0.094 0.000 0.952 136 R CB -0.257 30.102 30.300 0.099 0.000 0.850 136 R HN -0.046 nan 8.270 nan 0.000 0.433 137 R N 0.660 121.250 120.500 0.151 0.000 2.105 137 R HA -0.098 4.242 4.340 0.001 0.000 0.239 137 R C 2.291 178.678 176.300 0.145 0.000 1.135 137 R CA 1.489 57.718 56.100 0.214 0.000 0.967 137 R CB -0.566 29.875 30.300 0.235 0.000 0.861 137 R HN 0.393 nan 8.270 nan 0.000 0.442 138 R N 0.187 120.741 120.500 0.090 0.000 2.081 138 R HA -0.026 4.315 4.340 0.001 0.000 0.235 138 R C 2.414 178.729 176.300 0.025 0.000 1.131 138 R CA 1.164 57.292 56.100 0.047 0.000 0.960 138 R CB -0.224 30.100 30.300 0.040 0.000 0.856 138 R HN 0.212 nan 8.270 nan 0.000 0.436 139 R N 0.709 121.233 120.500 0.041 0.000 2.096 139 R HA -0.130 4.211 4.340 0.001 0.000 0.235 139 R C 2.090 178.402 176.300 0.020 0.000 1.127 139 R CA 1.418 57.536 56.100 0.030 0.000 0.968 139 R CB -0.119 30.204 30.300 0.039 0.000 0.861 139 R HN 0.371 nan 8.270 nan 0.000 0.440 140 E N 0.181 120.409 120.200 0.046 0.000 2.072 140 E HA -0.187 4.164 4.350 0.001 0.000 0.191 140 E C 2.085 178.566 176.600 -0.198 0.000 0.985 140 E CA 0.786 57.208 56.400 0.035 0.000 0.801 140 E CB -0.059 29.787 29.700 0.244 0.000 0.750 140 E HN 0.215 nan 8.360 nan 0.000 0.452 141 R N 0.884 121.210 120.500 -0.290 0.000 2.081 141 R HA -0.147 4.194 4.340 0.001 0.000 0.235 141 R C 2.252 178.464 176.300 -0.146 0.000 1.131 141 R CA 1.386 57.233 56.100 -0.422 0.000 0.960 141 R CB -0.227 29.930 30.300 -0.239 0.000 0.856 141 R HN 0.147 nan 8.270 nan 0.000 0.436 142 A N 1.246 124.027 122.820 -0.064 0.000 1.902 142 A HA -0.175 4.146 4.320 0.001 0.000 0.217 142 A C 2.053 179.634 177.584 -0.005 0.000 1.181 142 A CA 1.352 53.378 52.037 -0.017 0.000 0.623 142 A CB -0.622 18.373 19.000 -0.007 0.000 0.818 142 A HN 0.410 nan 8.150 nan 0.000 0.443 143 L N -1.470 119.749 121.223 -0.006 0.000 2.017 143 L HA -0.082 4.259 4.340 0.001 0.000 0.208 143 L C 2.196 179.076 176.870 0.017 0.000 1.073 143 L CA 2.274 57.118 54.840 0.006 0.000 0.745 143 L CB -0.867 41.203 42.059 0.019 0.000 0.894 143 L HN 0.432 nan 8.230 nan 0.000 0.432 144 F N -0.247 119.611 119.950 -0.154 0.000 2.120 144 F HA -0.237 4.291 4.527 0.001 0.000 0.300 144 F C 1.887 177.636 175.800 -0.084 0.000 1.095 144 F CA 1.800 59.717 58.000 -0.138 0.000 1.249 144 F CB -0.076 38.729 39.000 -0.325 0.000 0.995 144 F HN 0.073 nan 8.300 nan 0.000 0.480 145 L N -0.149 121.140 121.223 0.111 0.000 2.591 145 L HA 0.074 4.414 4.340 0.001 0.000 0.228 145 L C 1.319 178.177 176.870 -0.020 0.000 1.133 145 L CA 0.070 54.946 54.840 0.060 0.000 0.880 145 L CB -0.730 41.385 42.059 0.094 0.000 1.033 145 L HN 0.169 nan 8.230 nan 0.000 0.450 146 S N 0.000 115.677 115.700 -0.039 0.000 2.498 146 S HA 0.000 4.471 4.470 0.001 0.000 0.327 146 S CA 0.000 58.175 58.200 -0.041 0.000 1.107 146 S CB 0.000 63.183 63.200 -0.028 0.000 0.593 146 S HN 0.000 nan 8.310 nan 0.000 0.517