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 2p2y_1_A DATA FIRST_RESID 1 DATA SEQUENCE MELWMVRHGE TLWNREGRLL GWTDLPLTAE GEAQARRLKG ALPSLPAFSS DATA SEQUENCE DLLRARRTAE LAGFSPRLYP ELREIHFGAL EGALWETLDP RYKEALLRFQ DATA SEQUENCE GFHPPGGESL SAFQERVFRF LEGLKAPAVL FTHGGVVRAV LRALGEDGLV DATA SEQUENCE PPGSAVAVDW PRRVLVRLAL 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 0.000 176.343 176.300 0.071 0.000 1.140 1 M CA 0.000 55.344 55.300 0.073 0.000 0.988 1 M CB 0.000 32.656 32.600 0.093 0.000 1.302 2 E N 4.528 124.760 120.200 0.054 0.000 2.299 2 E HA 0.500 4.852 4.350 0.003 0.000 0.272 2 E C -1.514 175.113 176.600 0.044 0.000 1.043 2 E CA 0.037 56.452 56.400 0.025 0.000 0.895 2 E CB 0.596 30.333 29.700 0.062 0.000 1.011 2 E HN 0.734 nan 8.360 nan 0.000 0.432 3 L N 5.466 126.666 121.223 -0.038 0.000 2.409 3 L HA 0.371 4.712 4.340 0.003 0.000 0.272 3 L C -1.218 175.579 176.870 -0.121 0.000 0.980 3 L CA -0.908 53.931 54.840 -0.001 0.000 0.826 3 L CB 1.349 43.406 42.059 -0.003 0.000 1.268 3 L HN 0.650 nan 8.230 nan 0.000 0.407 4 W N 4.990 126.267 121.300 -0.037 0.000 2.316 4 W HA 0.486 5.146 4.660 0.001 0.000 0.308 4 W C -0.138 176.293 176.519 -0.148 0.000 1.106 4 W CA -0.431 56.861 57.345 -0.089 0.000 1.262 4 W CB 1.256 30.643 29.460 -0.122 0.000 1.233 4 W HN 0.166 nan 8.180 nan 0.000 0.447 5 M N 4.931 124.549 119.600 0.030 0.000 2.101 5 M HA 0.393 4.875 4.480 0.003 0.000 0.340 5 M C -0.786 175.482 176.300 -0.054 0.000 1.057 5 M CA -0.894 54.386 55.300 -0.033 0.000 0.984 5 M CB 0.830 33.412 32.600 -0.030 0.000 1.560 5 M HN -0.037 nan 8.290 nan 0.000 0.435 6 V N 3.906 123.717 119.914 -0.171 0.000 2.370 6 V HA 0.421 4.543 4.120 0.003 0.000 0.283 6 V C 0.302 176.343 176.094 -0.089 0.000 1.023 6 V CA -0.755 61.443 62.300 -0.171 0.000 0.857 6 V CB 1.758 33.310 31.823 -0.452 0.000 0.985 6 V HN 0.820 nan 8.190 nan 0.000 0.443 7 R N 3.359 123.825 120.500 -0.056 0.000 2.308 7 R HA 0.318 4.659 4.340 0.003 0.000 0.305 7 R C 0.184 176.435 176.300 -0.082 0.000 1.053 7 R CA -0.629 55.403 56.100 -0.113 0.000 0.957 7 R CB 0.529 30.756 30.300 -0.121 0.000 1.022 7 R HN 0.988 nan 8.270 nan 0.000 0.461 8 H N 1.730 120.794 119.070 -0.010 0.000 2.836 8 H HA 0.217 4.775 4.556 0.003 0.000 0.368 8 H C 0.580 175.932 175.328 0.040 0.000 1.164 8 H CA -0.035 56.020 56.048 0.012 0.000 1.425 8 H CB 0.238 29.958 29.762 -0.071 0.000 1.414 8 H HN 0.726 nan 8.280 nan 0.000 0.614 9 G N 0.276 109.243 108.800 0.278 0.000 2.716 9 G HA2 0.041 4.002 3.960 0.003 0.000 0.251 9 G HA3 0.041 4.002 3.960 0.003 0.000 0.251 9 G C -0.445 174.617 174.900 0.271 0.000 1.224 9 G CA -0.338 44.881 45.100 0.199 0.000 0.891 9 G HN 0.985 nan 8.290 nan 0.000 0.561 10 E N -0.838 119.456 120.200 0.157 0.000 2.465 10 E HA 0.212 4.564 4.350 0.003 0.000 0.260 10 E C 0.501 177.179 176.600 0.130 0.000 0.980 10 E CA 0.174 56.660 56.400 0.143 0.000 0.927 10 E CB 0.276 30.030 29.700 0.091 0.000 0.934 10 E HN 0.505 nan 8.360 nan 0.000 0.459 11 T N 1.472 116.114 114.554 0.147 0.000 2.940 11 T HA 0.191 4.542 4.350 0.003 0.000 0.288 11 T C 0.895 175.654 174.700 0.098 0.000 1.045 11 T CA -0.926 61.218 62.100 0.073 0.000 1.018 11 T CB 1.141 70.029 68.868 0.033 0.000 1.151 11 T HN 0.469 nan 8.240 nan 0.000 0.529 12 L N -0.077 121.179 121.223 0.054 0.000 2.079 12 L HA 0.085 4.426 4.340 0.003 0.000 0.210 12 L C 1.871 178.923 176.870 0.303 0.000 1.081 12 L CA 1.815 56.736 54.840 0.135 0.000 0.752 12 L CB -0.989 41.134 42.059 0.106 0.000 0.896 12 L HN 0.759 nan 8.230 nan 0.000 0.433 13 W N -0.372 120.961 121.300 0.055 0.000 2.436 13 W HA -0.024 4.637 4.660 0.002 0.000 0.284 13 W C 2.361 178.910 176.519 0.050 0.000 1.225 13 W CA 0.940 58.316 57.345 0.051 0.000 1.271 13 W CB -1.371 28.125 29.460 0.058 0.000 1.114 13 W HN 0.294 nan 8.180 nan 0.000 0.559 14 N N -0.305 118.569 118.700 0.290 0.000 2.309 14 N HA -0.122 4.620 4.740 0.003 0.000 0.182 14 N C 1.831 177.411 175.510 0.117 0.000 1.018 14 N CA 1.099 54.258 53.050 0.182 0.000 0.876 14 N CB -0.249 38.345 38.487 0.178 0.000 0.972 14 N HN 0.070 nan 8.380 nan 0.000 0.434 15 R N 1.020 121.600 120.500 0.133 0.000 2.080 15 R HA 0.070 4.411 4.340 0.003 0.000 0.222 15 R C 0.775 177.122 176.300 0.080 0.000 1.107 15 R CA 0.976 57.131 56.100 0.092 0.000 0.980 15 R CB 0.219 30.574 30.300 0.092 0.000 0.879 15 R HN 0.238 nan 8.270 nan 0.000 0.439 16 E N -0.683 119.582 120.200 0.109 0.000 2.465 16 E HA 0.123 4.475 4.350 0.003 0.000 0.191 16 E C 0.001 176.621 176.600 0.033 0.000 1.053 16 E CA 0.309 56.752 56.400 0.072 0.000 0.869 16 E CB 0.842 30.596 29.700 0.090 0.000 0.977 16 E HN 0.543 nan 8.360 nan 0.000 0.483 17 G N 2.324 111.141 108.800 0.029 0.000 2.351 17 G HA2 -0.323 3.638 3.960 0.003 0.000 0.297 17 G HA3 -0.323 3.638 3.960 0.003 0.000 0.297 17 G C -0.343 174.547 174.900 -0.017 0.000 1.054 17 G CA 0.080 45.178 45.100 -0.003 0.000 1.123 17 G HN 0.136 nan 8.290 nan 0.000 0.512 18 R N -0.523 119.935 120.500 -0.070 0.000 2.561 18 R HA 0.465 4.807 4.340 0.003 0.000 0.297 18 R C 0.741 176.928 176.300 -0.189 0.000 0.969 18 R CA -1.074 54.865 56.100 -0.268 0.000 0.879 18 R CB 1.359 31.217 30.300 -0.737 0.000 1.178 18 R HN 0.261 nan 8.270 nan 0.000 0.445 19 L N 4.152 125.204 121.223 -0.284 0.000 2.559 19 L HA 0.008 4.349 4.340 0.003 0.000 0.274 19 L C -0.307 176.512 176.870 -0.085 0.000 1.205 19 L CA 0.224 54.819 54.840 -0.409 0.000 0.907 19 L CB -0.035 41.487 42.059 -0.895 0.000 1.153 19 L HN 0.329 nan 8.230 nan 0.000 0.490 20 L N 3.907 125.269 121.223 0.231 0.000 2.343 20 L HA 0.655 4.997 4.340 0.003 0.000 0.278 20 L C 0.170 177.426 176.870 0.644 0.000 0.996 20 L CA 0.326 55.514 54.840 0.580 0.000 0.831 20 L CB 1.397 43.787 42.059 0.553 0.000 1.232 20 L HN 0.546 nan 8.230 nan 0.000 0.413 21 G N 3.029 112.232 108.800 0.672 0.000 2.474 21 G HA2 0.045 4.007 3.960 0.003 0.000 0.205 21 G HA3 0.045 4.007 3.960 0.003 0.000 0.205 21 G C -0.114 175.057 174.900 0.452 0.000 1.934 21 G CA 0.101 45.502 45.100 0.502 0.000 0.713 21 G HN 0.582 nan 8.290 nan 0.000 0.773 22 W N 2.246 123.643 121.300 0.161 0.000 3.197 22 W HA 0.383 5.044 4.660 0.002 0.000 0.274 22 W C 0.682 177.217 176.519 0.026 0.000 1.297 22 W CA -0.605 56.747 57.345 0.011 0.000 1.662 22 W CB -0.775 28.601 29.460 -0.141 0.000 1.106 22 W HN -0.034 nan 8.180 nan 0.000 0.663 23 T N 1.725 116.470 114.554 0.319 0.000 2.871 23 T HA -0.092 4.260 4.350 0.003 0.000 0.296 23 T C 0.215 174.922 174.700 0.013 0.000 0.998 23 T CA 0.365 62.557 62.100 0.154 0.000 1.162 23 T CB 0.620 69.573 68.868 0.140 0.000 0.947 23 T HN -0.172 nan 8.240 nan 0.000 0.536 24 D N 3.700 124.078 120.400 -0.037 0.000 2.934 24 D HA 0.173 4.815 4.640 0.003 0.000 0.237 24 D C 0.318 176.531 176.300 -0.144 0.000 1.158 24 D CA -0.036 53.916 54.000 -0.080 0.000 0.971 24 D CB -0.298 40.461 40.800 -0.068 0.000 1.123 24 D HN 0.463 nan 8.370 nan 0.000 0.467 25 L N 2.068 123.158 121.223 -0.222 0.000 2.439 25 L HA 0.227 4.569 4.340 0.003 0.000 0.269 25 L C -1.711 175.037 176.870 -0.204 0.000 1.179 25 L CA -1.184 53.478 54.840 -0.296 0.000 0.828 25 L CB 0.834 42.603 42.059 -0.484 0.000 1.106 25 L HN 0.059 nan 8.230 nan 0.000 0.467 26 P HA 0.256 nan 4.420 nan 0.000 0.281 26 P C -0.843 176.392 177.300 -0.108 0.000 1.264 26 P CA -0.689 62.337 63.100 -0.123 0.000 0.824 26 P CB 1.195 32.838 31.700 -0.095 0.000 1.092 27 L N 0.717 121.892 121.223 -0.079 0.000 2.452 27 L HA 0.206 4.548 4.340 0.003 0.000 0.267 27 L C 1.721 178.578 176.870 -0.021 0.000 1.188 27 L CA -0.151 54.666 54.840 -0.037 0.000 0.821 27 L CB 0.029 42.079 42.059 -0.014 0.000 1.102 27 L HN 0.512 nan 8.230 nan 0.000 0.470 28 T N -1.246 113.311 114.554 0.005 0.000 2.770 28 T HA 0.341 4.692 4.350 0.003 0.000 0.281 28 T C 1.131 175.837 174.700 0.011 0.000 0.981 28 T CA -0.154 61.952 62.100 0.009 0.000 0.955 28 T CB 1.127 70.011 68.868 0.026 0.000 1.060 28 T HN 0.622 nan 8.240 nan 0.000 0.531 29 A N -0.023 122.804 122.820 0.011 0.000 1.902 29 A HA -0.030 4.292 4.320 0.003 0.000 0.217 29 A C 2.261 179.855 177.584 0.018 0.000 1.181 29 A CA 1.901 53.944 52.037 0.011 0.000 0.623 29 A CB -1.201 17.805 19.000 0.010 0.000 0.818 29 A HN 0.950 nan 8.150 nan 0.000 0.443 30 E N 0.214 120.428 120.200 0.024 0.000 2.150 30 E HA -0.018 4.334 4.350 0.003 0.000 0.193 30 E C 1.930 178.553 176.600 0.038 0.000 0.985 30 E CA 1.432 57.849 56.400 0.030 0.000 0.814 30 E CB -0.819 28.901 29.700 0.032 0.000 0.752 30 E HN 0.382 nan 8.360 nan 0.000 0.466 31 G N 0.515 109.340 108.800 0.043 0.000 2.422 31 G HA2 -0.272 3.690 3.960 0.003 0.000 0.218 31 G HA3 -0.272 3.690 3.960 0.003 0.000 0.218 31 G C 1.401 176.330 174.900 0.049 0.000 1.146 31 G CA 0.809 45.944 45.100 0.058 0.000 0.769 31 G HN 0.350 nan 8.290 nan 0.000 0.547 32 E N 0.537 120.754 120.200 0.029 0.000 2.106 32 E HA -0.015 4.336 4.350 0.003 0.000 0.192 32 E C 2.914 179.529 176.600 0.025 0.000 0.984 32 E CA 0.686 57.098 56.400 0.020 0.000 0.806 32 E CB -0.143 29.560 29.700 0.005 0.000 0.750 32 E HN 0.422 nan 8.360 nan 0.000 0.458 33 A N 1.371 124.207 122.820 0.026 0.000 1.930 33 A HA -0.223 4.099 4.320 0.003 0.000 0.217 33 A C 2.047 179.653 177.584 0.036 0.000 1.175 33 A CA 1.189 53.242 52.037 0.026 0.000 0.627 33 A CB -0.339 18.675 19.000 0.023 0.000 0.815 33 A HN 0.165 nan 8.150 nan 0.000 0.443 34 Q N -0.486 119.342 119.800 0.046 0.000 2.084 34 Q HA -0.083 4.259 4.340 0.003 0.000 0.202 34 Q C 2.426 178.468 176.000 0.071 0.000 0.978 34 Q CA 1.362 57.198 55.803 0.056 0.000 0.844 34 Q CB -0.399 28.377 28.738 0.063 0.000 0.898 34 Q HN 0.676 nan 8.270 nan 0.000 0.426 35 A N 1.428 124.292 122.820 0.073 0.000 1.877 35 A HA -0.200 4.122 4.320 0.003 0.000 0.216 35 A C 2.023 179.654 177.584 0.077 0.000 1.186 35 A CA 1.335 53.425 52.037 0.089 0.000 0.620 35 A CB -0.426 18.610 19.000 0.061 0.000 0.822 35 A HN 0.201 nan 8.150 nan 0.000 0.443 36 R N -0.742 119.786 120.500 0.048 0.000 2.105 36 R HA -0.095 4.246 4.340 0.003 0.000 0.239 36 R C 2.316 178.641 176.300 0.042 0.000 1.135 36 R CA 1.473 57.594 56.100 0.035 0.000 0.967 36 R CB -0.303 30.008 30.300 0.019 0.000 0.861 36 R HN 0.463 nan 8.270 nan 0.000 0.442 37 R N 0.490 121.017 120.500 0.046 0.000 2.241 37 R HA -0.066 4.275 4.340 0.003 0.000 0.224 37 R C 2.004 178.337 176.300 0.055 0.000 1.101 37 R CA 0.806 56.932 56.100 0.043 0.000 0.995 37 R CB -0.153 30.172 30.300 0.040 0.000 0.870 37 R HN 0.253 nan 8.270 nan 0.000 0.463 38 L N 0.514 121.787 121.223 0.084 0.000 2.395 38 L HA -0.016 4.325 4.340 0.003 0.000 0.218 38 L C 1.037 177.978 176.870 0.119 0.000 1.130 38 L CA 0.440 55.347 54.840 0.111 0.000 0.826 38 L CB -0.121 42.044 42.059 0.177 0.000 0.941 38 L HN 0.004 nan 8.230 nan 0.000 0.451 39 K N 0.573 121.028 120.400 0.092 0.000 2.436 39 K HA 0.155 4.477 4.320 0.003 0.000 0.282 39 K C 1.071 177.673 176.600 0.002 0.000 1.044 39 K CA 0.855 57.171 56.287 0.048 0.000 1.028 39 K CB 0.304 32.808 32.500 0.006 0.000 0.919 39 K HN 0.201 nan 8.250 nan 0.000 0.474 40 G N 2.580 111.362 108.800 -0.030 0.000 2.205 40 G HA2 -0.350 3.612 3.960 0.003 0.000 0.261 40 G HA3 -0.350 3.612 3.960 0.003 0.000 0.261 40 G C 0.674 175.553 174.900 -0.035 0.000 0.980 40 G CA 0.439 45.510 45.100 -0.048 0.000 0.632 40 G HN 0.754 nan 8.290 nan 0.000 0.533 41 A N -0.632 122.178 122.820 -0.016 0.000 2.115 41 A HA 0.738 5.059 4.320 0.003 0.000 0.211 41 A C 1.073 178.588 177.584 -0.115 0.000 1.169 41 A CA 0.737 52.752 52.037 -0.036 0.000 0.787 41 A CB 0.196 19.194 19.000 -0.003 0.000 0.858 41 A HN 0.601 nan 8.150 nan 0.000 0.474 42 L N 0.621 121.775 121.223 -0.115 0.000 2.334 42 L HA 0.396 4.738 4.340 0.003 0.000 0.275 42 L C -2.468 174.257 176.870 -0.242 0.000 1.036 42 L CA -2.290 52.355 54.840 -0.326 0.000 0.807 42 L CB 1.122 43.059 42.059 -0.202 0.000 1.231 42 L HN -0.031 nan 8.230 nan 0.000 0.438 43 P HA 0.024 nan 4.420 nan 0.000 0.265 43 P C -0.520 176.770 177.300 -0.016 0.000 1.193 43 P CA -0.007 62.970 63.100 -0.204 0.000 0.765 43 P CB 0.496 32.061 31.700 -0.226 0.000 0.823 44 S N 2.797 118.499 115.700 0.003 0.000 4.085 44 S HA 0.113 4.584 4.470 0.003 0.000 0.189 44 S C 0.576 175.245 174.600 0.115 0.000 1.392 44 S CA -0.114 58.104 58.200 0.030 0.000 0.972 44 S CB -1.175 61.962 63.200 -0.106 0.000 1.482 44 S HN 0.271 nan 8.310 nan 0.000 0.446 45 L N 2.393 123.737 121.223 0.203 0.000 2.454 45 L HA 0.441 4.782 4.340 0.003 0.000 0.256 45 L C -1.759 175.217 176.870 0.177 0.000 1.136 45 L CA -2.507 52.424 54.840 0.151 0.000 0.804 45 L CB -0.074 42.065 42.059 0.134 0.000 1.181 45 L HN 0.121 nan 8.230 nan 0.000 0.469 46 P HA 0.105 nan 4.420 nan 0.000 0.268 46 P C -1.191 176.031 177.300 -0.130 0.000 1.205 46 P CA -0.190 62.889 63.100 -0.035 0.000 0.771 46 P CB 0.886 32.523 31.700 -0.104 0.000 0.858 47 A N 3.019 125.750 122.820 -0.148 0.000 2.337 47 A HA 0.753 5.074 4.320 0.003 0.000 0.329 47 A C -1.036 176.364 177.584 -0.308 0.000 1.146 47 A CA -0.484 51.478 52.037 -0.125 0.000 0.800 47 A CB 0.528 19.604 19.000 0.127 0.000 1.220 47 A HN 0.390 nan 8.150 nan 0.000 0.472 48 F N 0.535 120.641 119.950 0.260 0.000 2.551 48 F HA 0.733 5.261 4.527 0.002 0.000 0.316 48 F C 0.556 176.523 175.800 0.279 0.000 1.089 48 F CA -0.298 57.896 58.000 0.324 0.000 0.915 48 F CB 2.577 41.847 39.000 0.450 0.000 1.186 48 F HN 0.553 nan 8.300 nan 0.000 0.456 49 S N 0.840 116.780 115.700 0.400 0.000 2.564 49 S HA 0.562 5.034 4.470 0.003 0.000 0.274 49 S C -0.718 173.970 174.600 0.146 0.000 1.124 49 S CA -0.616 57.738 58.200 0.256 0.000 0.869 49 S CB 1.600 64.902 63.200 0.171 0.000 1.105 49 S HN 0.776 nan 8.310 nan 0.000 0.472 50 S N 1.097 116.869 115.700 0.120 0.000 2.573 50 S HA 0.110 4.581 4.470 0.003 0.000 0.277 50 S C 1.047 175.676 174.600 0.049 0.000 1.346 50 S CA 0.479 58.737 58.200 0.098 0.000 1.034 50 S CB 0.270 63.637 63.200 0.278 0.000 0.879 50 S HN 0.821 nan 8.310 nan 0.000 0.528 51 D N 2.841 123.228 120.400 -0.022 0.000 2.355 51 D HA -0.023 4.619 4.640 0.003 0.000 0.218 51 D C 0.528 176.788 176.300 -0.066 0.000 1.004 51 D CA 0.080 54.039 54.000 -0.068 0.000 0.880 51 D CB -0.295 40.430 40.800 -0.124 0.000 0.911 51 D HN 0.467 nan 8.370 nan 0.000 0.528 52 L N 1.224 122.431 121.223 -0.027 0.000 2.453 52 L HA -0.015 4.326 4.340 0.003 0.000 0.272 52 L C 1.845 178.705 176.870 -0.017 0.000 1.182 52 L CA -0.679 54.146 54.840 -0.026 0.000 0.858 52 L CB 0.872 42.950 42.059 0.032 0.000 1.120 52 L HN -0.067 nan 8.230 nan 0.000 0.474 53 L N 4.368 125.559 121.223 -0.055 0.000 2.030 53 L HA -0.296 4.046 4.340 0.003 0.000 0.222 53 L C 2.859 179.681 176.870 -0.079 0.000 1.082 53 L CA 2.287 57.086 54.840 -0.068 0.000 0.785 53 L CB -0.522 41.490 42.059 -0.078 0.000 0.895 53 L HN 0.794 nan 8.230 nan 0.000 0.439 54 R N -0.471 119.963 120.500 -0.110 0.000 2.127 54 R HA -0.142 4.199 4.340 0.003 0.000 0.238 54 R C 1.991 178.211 176.300 -0.133 0.000 1.134 54 R CA 1.516 57.510 56.100 -0.176 0.000 0.975 54 R CB -1.063 29.006 30.300 -0.385 0.000 0.865 54 R HN 0.476 nan 8.270 nan 0.000 0.447 55 A N 1.659 124.426 122.820 -0.088 0.000 1.874 55 A HA -0.003 4.319 4.320 0.003 0.000 0.214 55 A C 2.235 179.792 177.584 -0.044 0.000 1.189 55 A CA 0.781 52.797 52.037 -0.036 0.000 0.615 55 A CB -0.284 18.702 19.000 -0.022 0.000 0.830 55 A HN 0.300 nan 8.150 nan 0.000 0.443 56 R N -0.915 119.550 120.500 -0.058 0.000 2.081 56 R HA -0.142 4.200 4.340 0.003 0.000 0.235 56 R C 2.428 178.649 176.300 -0.132 0.000 1.131 56 R CA 1.609 57.653 56.100 -0.093 0.000 0.960 56 R CB -0.283 29.973 30.300 -0.072 0.000 0.856 56 R HN 0.403 nan 8.270 nan 0.000 0.436 57 R N 0.713 121.152 120.500 -0.102 0.000 2.081 57 R HA -0.074 4.268 4.340 0.003 0.000 0.235 57 R C 1.962 178.195 176.300 -0.112 0.000 1.131 57 R CA 2.094 58.137 56.100 -0.095 0.000 0.960 57 R CB -0.882 29.376 30.300 -0.071 0.000 0.856 57 R HN 0.100 nan 8.270 nan 0.000 0.436 58 T N 0.462 114.957 114.554 -0.099 0.000 2.720 58 T HA -0.127 4.224 4.350 0.003 0.000 0.268 58 T C 1.775 176.284 174.700 -0.318 0.000 1.037 58 T CA 1.581 63.637 62.100 -0.074 0.000 1.144 58 T CB -0.567 68.357 68.868 0.093 0.000 0.864 58 T HN 0.435 nan 8.240 nan 0.000 0.444 59 A N 1.436 123.840 122.820 -0.692 0.000 1.865 59 A HA -0.197 4.125 4.320 0.003 0.000 0.217 59 A C 2.228 179.538 177.584 -0.457 0.000 1.191 59 A CA 2.136 53.417 52.037 -1.260 0.000 0.623 59 A CB -0.760 17.635 19.000 -1.008 0.000 0.826 59 A HN 0.650 nan 8.150 nan 0.000 0.444 60 E N -0.133 119.910 120.200 -0.260 0.000 2.038 60 E HA -0.196 4.155 4.350 0.003 0.000 0.195 60 E C 1.944 178.492 176.600 -0.086 0.000 1.000 60 E CA 1.405 57.727 56.400 -0.130 0.000 0.803 60 E CB -0.276 29.362 29.700 -0.104 0.000 0.750 60 E HN 0.607 nan 8.360 nan 0.000 0.448 61 L N 0.299 121.475 121.223 -0.078 0.000 2.131 61 L HA -0.116 4.226 4.340 0.003 0.000 0.210 61 L C 2.381 179.253 176.870 0.004 0.000 1.092 61 L CA 0.888 55.709 54.840 -0.033 0.000 0.759 61 L CB -0.298 41.750 42.059 -0.018 0.000 0.903 61 L HN 0.216 nan 8.230 nan 0.000 0.435 62 A N -0.412 122.430 122.820 0.037 0.000 2.259 62 A HA 0.317 4.639 4.320 0.003 0.000 0.208 62 A C 1.623 179.304 177.584 0.161 0.000 1.201 62 A CA 0.662 52.807 52.037 0.179 0.000 0.824 62 A CB -0.485 18.740 19.000 0.374 0.000 0.838 62 A HN 0.519 nan 8.150 nan 0.000 0.485 63 G N -2.034 106.771 108.800 0.007 0.000 2.132 63 G HA2 -0.230 3.731 3.960 0.003 0.000 0.228 63 G HA3 -0.230 3.731 3.960 0.003 0.000 0.228 63 G C -0.166 174.534 174.900 -0.332 0.000 1.000 63 G CA 0.225 45.222 45.100 -0.172 0.000 0.693 63 G HN 0.336 nan 8.290 nan 0.000 0.515 64 F N 0.219 120.094 119.950 -0.125 0.000 2.556 64 F HA 0.730 5.259 4.527 0.002 0.000 0.327 64 F C 0.720 176.438 175.800 -0.138 0.000 1.059 64 F CA -0.928 57.007 58.000 -0.109 0.000 0.953 64 F CB 2.358 41.314 39.000 -0.074 0.000 1.227 64 F HN -0.058 nan 8.300 nan 0.000 0.478 65 S N 2.635 118.402 115.700 0.112 0.000 2.150 65 S HA 0.337 4.808 4.470 0.003 0.000 0.171 65 S C -2.605 172.013 174.600 0.030 0.000 1.620 65 S CA -1.025 57.191 58.200 0.026 0.000 1.190 65 S CB -0.030 63.167 63.200 -0.005 0.000 1.102 65 S HN 0.262 nan 8.310 nan 0.000 0.464 66 P HA 0.345 nan 4.420 nan 0.000 0.277 66 P C -0.627 176.687 177.300 0.023 0.000 1.240 66 P CA -0.652 62.466 63.100 0.031 0.000 0.798 66 P CB 0.798 32.539 31.700 0.069 0.000 0.979 67 R N 1.273 121.815 120.500 0.070 0.000 2.267 67 R HA 0.343 4.685 4.340 0.003 0.000 0.319 67 R C 0.001 176.316 176.300 0.026 0.000 1.067 67 R CA -0.547 55.594 56.100 0.067 0.000 0.936 67 R CB 0.101 30.557 30.300 0.260 0.000 1.006 67 R HN 0.451 nan 8.270 nan 0.000 0.452 68 L N 4.559 125.683 121.223 -0.165 0.000 2.360 68 L HA 0.195 4.537 4.340 0.003 0.000 0.276 68 L C -0.669 175.962 176.870 -0.398 0.000 1.121 68 L CA 0.135 54.874 54.840 -0.167 0.000 0.845 68 L CB 0.036 42.008 42.059 -0.146 0.000 1.143 68 L HN 0.494 nan 8.230 nan 0.000 0.452 69 Y N 3.560 123.855 120.300 -0.008 0.000 2.331 69 Y HA 0.288 4.840 4.550 0.003 0.000 0.326 69 Y C -1.802 173.990 175.900 -0.179 0.000 1.020 69 Y CA -1.878 56.167 58.100 -0.091 0.000 1.136 69 Y CB 1.726 40.096 38.460 -0.150 0.000 1.157 69 Y HN 0.386 nan 8.280 nan 0.000 0.444 70 P HA -0.130 nan 4.420 nan 0.000 0.219 70 P C 0.607 177.836 177.300 -0.118 0.000 1.146 70 P CA 1.415 64.441 63.100 -0.124 0.000 0.808 70 P CB 0.426 32.038 31.700 -0.145 0.000 0.779 71 E N -0.914 119.211 120.200 -0.126 0.000 2.401 71 E HA -0.075 4.276 4.350 0.003 0.000 0.199 71 E C 1.332 177.778 176.600 -0.256 0.000 1.023 71 E CA 0.615 56.911 56.400 -0.173 0.000 0.859 71 E CB -0.637 28.942 29.700 -0.202 0.000 0.780 71 E HN 0.301 nan 8.360 nan 0.000 0.523 72 L N 0.365 121.420 121.223 -0.279 0.000 2.607 72 L HA 0.148 4.490 4.340 0.003 0.000 0.228 72 L C 0.694 177.629 176.870 0.108 0.000 1.123 72 L CA -0.201 54.533 54.840 -0.176 0.000 0.890 72 L CB 0.128 42.053 42.059 -0.223 0.000 1.103 72 L HN -0.037 nan 8.230 nan 0.000 0.468 73 R N 0.765 121.313 120.500 0.079 0.000 2.738 73 R HA 0.055 4.397 4.340 0.003 0.000 0.268 73 R C 0.410 176.847 176.300 0.229 0.000 1.062 73 R CA -0.279 55.867 56.100 0.077 0.000 1.158 73 R CB 0.584 30.808 30.300 -0.127 0.000 1.046 73 R HN -0.055 nan 8.270 nan 0.000 0.493 74 E N 1.602 121.748 120.200 -0.090 0.000 2.410 74 E HA 0.017 4.369 4.350 0.003 0.000 0.255 74 E C -0.312 176.287 176.600 -0.002 0.000 1.194 74 E CA -0.198 56.212 56.400 0.017 0.000 0.955 74 E CB 0.473 30.102 29.700 -0.118 0.000 0.988 74 E HN 0.437 nan 8.360 nan 0.000 0.461 75 I N 2.163 122.322 120.570 -0.685 0.000 2.754 75 I HA -0.007 4.164 4.170 0.003 0.000 0.285 75 I C -0.133 175.513 176.117 -0.785 0.000 1.166 75 I CA -0.189 60.522 61.300 -0.983 0.000 1.417 75 I CB 0.366 37.438 38.000 -1.546 0.000 1.382 75 I HN 0.606 nan 8.210 nan 0.000 0.588 76 H N 6.988 125.446 119.070 -1.020 0.000 2.742 76 H HA 0.183 4.741 4.556 0.003 0.000 0.302 76 H C -0.261 174.553 175.328 -0.857 0.000 1.069 76 H CA -0.259 54.990 56.048 -1.332 0.000 1.446 76 H CB 0.558 29.107 29.762 -2.022 0.000 1.462 76 H HN 0.484 nan 8.280 nan 0.000 0.499 77 F N 3.394 123.056 119.950 -0.479 0.000 2.797 77 F HA 0.148 4.676 4.527 0.002 0.000 0.302 77 F C 2.070 177.516 175.800 -0.590 0.000 1.130 77 F CA 0.781 58.535 58.000 -0.410 0.000 1.387 77 F CB -0.297 38.623 39.000 -0.135 0.000 1.107 77 F HN 0.908 nan 8.300 nan 0.000 0.577 78 G N 1.286 109.487 108.800 -0.998 0.000 2.660 78 G HA2 -0.420 3.541 3.960 0.003 0.000 0.321 78 G HA3 -0.420 3.541 3.960 0.003 0.000 0.321 78 G C 1.495 176.251 174.900 -0.240 0.000 1.246 78 G CA 0.724 45.405 45.100 -0.698 0.000 1.000 78 G HN 0.537 nan 8.290 nan 0.000 0.550 79 A N -0.538 122.171 122.820 -0.184 0.000 2.125 79 A HA 0.322 4.643 4.320 0.003 0.000 0.219 79 A C 2.350 179.880 177.584 -0.091 0.000 1.156 79 A CA 1.961 53.937 52.037 -0.102 0.000 0.671 79 A CB -0.316 18.624 19.000 -0.100 0.000 0.794 79 A HN 0.888 nan 8.150 nan 0.000 0.459 80 L N 0.103 121.257 121.223 -0.115 0.000 2.611 80 L HA 0.094 4.436 4.340 0.003 0.000 0.229 80 L C 0.002 176.816 176.870 -0.094 0.000 1.137 80 L CA -0.360 54.411 54.840 -0.115 0.000 0.901 80 L CB -0.223 41.745 42.059 -0.151 0.000 1.098 80 L HN 0.229 nan 8.230 nan 0.000 0.456 81 E N 1.176 121.386 120.200 0.018 0.000 2.415 81 E HA 0.085 4.436 4.350 0.003 0.000 0.263 81 E C 1.180 177.745 176.600 -0.057 0.000 0.995 81 E CA 0.927 57.402 56.400 0.125 0.000 0.915 81 E CB 0.960 30.831 29.700 0.285 0.000 0.951 81 E HN 0.361 nan 8.360 nan 0.000 0.449 82 G N 2.493 111.083 108.800 -0.350 0.000 2.212 82 G HA2 -0.355 3.607 3.960 0.003 0.000 0.266 82 G HA3 -0.355 3.607 3.960 0.003 0.000 0.266 82 G C 0.563 175.040 174.900 -0.704 0.000 0.978 82 G CA 0.287 44.698 45.100 -1.148 0.000 0.632 82 G HN 0.823 nan 8.290 nan 0.000 0.537 83 A N 0.110 122.687 122.820 -0.404 0.000 2.546 83 A HA 0.531 4.852 4.320 0.003 0.000 0.243 83 A C 0.576 178.003 177.584 -0.263 0.000 1.063 83 A CA 0.342 52.212 52.037 -0.278 0.000 0.757 83 A CB 0.376 19.252 19.000 -0.206 0.000 0.991 83 A HN 1.337 nan 8.150 nan 0.000 0.503 84 L N 4.520 125.626 121.223 -0.195 0.000 2.418 84 L HA 0.039 4.381 4.340 0.003 0.000 0.274 84 L C 1.158 178.002 176.870 -0.044 0.000 1.135 84 L CA 0.088 54.856 54.840 -0.121 0.000 0.870 84 L CB 0.221 42.222 42.059 -0.098 0.000 1.154 84 L HN 0.924 nan 8.230 nan 0.000 0.462 85 W N 4.291 125.498 121.300 -0.154 0.000 2.338 85 W HA -0.250 4.412 4.660 0.003 0.000 0.304 85 W C 1.676 178.150 176.519 -0.076 0.000 1.212 85 W CA 1.995 59.270 57.345 -0.116 0.000 1.264 85 W CB 0.140 29.539 29.460 -0.103 0.000 1.142 85 W HN 0.943 nan 8.180 nan 0.000 0.512 86 E N -0.046 120.176 120.200 0.037 0.000 2.065 86 E HA -0.294 4.058 4.350 0.003 0.000 0.201 86 E C 1.764 178.276 176.600 -0.146 0.000 1.016 86 E CA 2.986 59.364 56.400 -0.038 0.000 0.818 86 E CB -0.552 29.157 29.700 0.015 0.000 0.749 86 E HN 0.206 nan 8.360 nan 0.000 0.453 87 T N -0.763 113.714 114.554 -0.128 0.000 3.188 87 T HA 0.162 4.513 4.350 0.003 0.000 0.250 87 T C 0.561 175.168 174.700 -0.154 0.000 1.077 87 T CA -0.475 61.550 62.100 -0.125 0.000 0.967 87 T CB 0.019 68.838 68.868 -0.083 0.000 1.006 87 T HN 0.040 nan 8.240 nan 0.000 0.552 88 L N 3.092 124.169 121.223 -0.243 0.000 2.490 88 L HA 0.233 4.574 4.340 0.003 0.000 0.274 88 L C 0.330 177.088 176.870 -0.188 0.000 1.201 88 L CA -0.168 54.538 54.840 -0.223 0.000 0.869 88 L CB 0.099 41.919 42.059 -0.399 0.000 1.123 88 L HN 0.218 nan 8.230 nan 0.000 0.484 89 D N 6.677 127.049 120.400 -0.047 0.000 2.531 89 D HA -0.050 4.592 4.640 0.003 0.000 0.239 89 D C -1.645 174.551 176.300 -0.174 0.000 1.144 89 D CA -0.808 53.130 54.000 -0.104 0.000 0.869 89 D CB 1.458 42.182 40.800 -0.126 0.000 1.160 89 D HN 0.452 nan 8.370 nan 0.000 0.484 90 P HA -0.238 nan 4.420 nan 0.000 0.218 90 P C 1.356 178.559 177.300 -0.161 0.000 1.152 90 P CA 1.763 64.758 63.100 -0.175 0.000 0.857 90 P CB -0.000 31.621 31.700 -0.131 0.000 0.787 91 R N -1.628 118.750 120.500 -0.204 0.000 2.073 91 R HA -0.194 4.148 4.340 0.003 0.000 0.234 91 R C 1.908 178.146 176.300 -0.104 0.000 1.134 91 R CA 1.706 57.689 56.100 -0.195 0.000 0.952 91 R CB -1.711 28.396 30.300 -0.322 0.000 0.850 91 R HN 0.153 nan 8.270 nan 0.000 0.433 92 Y N 1.658 121.958 120.300 0.001 0.000 2.145 92 Y HA -0.045 4.507 4.550 0.002 0.000 0.286 92 Y C 2.438 178.226 175.900 -0.186 0.000 1.145 92 Y CA 1.062 59.194 58.100 0.053 0.000 1.148 92 Y CB -0.448 38.099 38.460 0.145 0.000 0.981 92 Y HN 0.047 nan 8.280 nan 0.000 0.507 93 K N 0.215 120.520 120.400 -0.158 0.000 2.044 93 K HA -0.244 4.078 4.320 0.003 0.000 0.210 93 K C 2.006 178.566 176.600 -0.066 0.000 1.049 93 K CA 2.021 58.072 56.287 -0.394 0.000 0.927 93 K CB -0.276 31.835 32.500 -0.649 0.000 0.713 93 K HN 0.393 nan 8.250 nan 0.000 0.443 94 E N 0.327 120.502 120.200 -0.042 0.000 2.038 94 E HA -0.203 4.148 4.350 0.003 0.000 0.195 94 E C 2.043 178.678 176.600 0.059 0.000 1.000 94 E CA 1.290 57.706 56.400 0.027 0.000 0.803 94 E CB -0.142 29.562 29.700 0.006 0.000 0.750 94 E HN 0.355 nan 8.360 nan 0.000 0.448 95 A N 0.737 123.590 122.820 0.055 0.000 1.940 95 A HA -0.188 4.133 4.320 0.003 0.000 0.219 95 A C 2.121 179.705 177.584 0.000 0.000 1.176 95 A CA 1.159 53.250 52.037 0.089 0.000 0.631 95 A CB -0.490 18.651 19.000 0.236 0.000 0.814 95 A HN 0.224 nan 8.150 nan 0.000 0.446 96 L N -0.575 120.555 121.223 -0.155 0.000 2.156 96 L HA 0.031 4.372 4.340 0.003 0.000 0.208 96 L C 2.214 179.178 176.870 0.157 0.000 1.095 96 L CA 1.310 56.054 54.840 -0.161 0.000 0.770 96 L CB -0.381 41.546 42.059 -0.220 0.000 0.914 96 L HN 0.396 nan 8.230 nan 0.000 0.439 97 L N -1.318 120.028 121.223 0.204 0.000 2.109 97 L HA -0.127 4.214 4.340 0.003 0.000 0.207 97 L C 2.531 179.511 176.870 0.184 0.000 1.086 97 L CA 0.907 55.871 54.840 0.206 0.000 0.760 97 L CB -0.317 41.871 42.059 0.215 0.000 0.910 97 L HN 0.170 nan 8.230 nan 0.000 0.437 98 R N -0.902 119.702 120.500 0.174 0.000 2.200 98 R HA -0.047 4.295 4.340 0.003 0.000 0.208 98 R C 0.078 176.549 176.300 0.285 0.000 1.033 98 R CA 0.017 56.224 56.100 0.179 0.000 1.000 98 R CB 0.134 30.514 30.300 0.133 0.000 0.906 98 R HN 0.054 nan 8.270 nan 0.000 0.462 99 F N 1.836 121.840 119.950 0.090 0.000 2.905 99 F HA -0.308 4.221 4.527 0.004 0.000 0.311 99 F C -0.811 175.077 175.800 0.148 0.000 1.005 99 F CA 1.011 59.083 58.000 0.120 0.000 1.029 99 F CB -1.042 38.032 39.000 0.125 0.000 1.151 99 F HN 0.233 nan 8.300 nan 0.000 0.805 100 Q N 0.308 120.148 119.800 0.067 0.000 2.666 100 Q HA 0.533 4.874 4.340 0.003 0.000 0.276 100 Q C 0.295 176.364 176.000 0.115 0.000 0.952 100 Q CA -0.765 55.084 55.803 0.076 0.000 0.850 100 Q CB 1.355 30.165 28.738 0.119 0.000 1.512 100 Q HN 1.314 nan 8.270 nan 0.000 0.395 101 G N 1.003 109.866 108.800 0.104 0.000 2.356 101 G HA2 -0.290 3.672 3.960 0.003 0.000 0.296 101 G HA3 -0.290 3.672 3.960 0.003 0.000 0.296 101 G C -0.932 174.102 174.900 0.224 0.000 1.022 101 G CA 0.730 45.906 45.100 0.127 0.000 0.961 101 G HN 0.623 nan 8.290 nan 0.000 0.510 102 F N 0.772 120.736 119.950 0.023 0.000 2.477 102 F HA 0.675 5.204 4.527 0.003 0.000 0.335 102 F C -0.225 175.611 175.800 0.059 0.000 1.130 102 F CA -1.872 56.168 58.000 0.066 0.000 0.948 102 F CB 1.502 40.516 39.000 0.023 0.000 1.154 102 F HN 0.221 nan 8.300 nan 0.000 0.439 103 H N 7.347 126.076 119.070 -0.568 0.000 2.808 103 H HA 0.362 4.920 4.556 0.003 0.000 0.268 103 H C -2.673 172.231 175.328 -0.706 0.000 1.306 103 H CA -2.452 53.236 56.048 -0.600 0.000 1.565 103 H CB 1.177 30.780 29.762 -0.264 0.000 1.632 103 H HN 0.389 nan 8.280 nan 0.000 0.525 104 P HA 0.045 nan 4.420 nan 0.000 0.265 104 P C -2.734 174.317 177.300 -0.416 0.000 1.193 104 P CA -1.252 61.427 63.100 -0.702 0.000 0.765 104 P CB 0.558 31.927 31.700 -0.553 0.000 0.823 105 P HA 0.009 nan 4.420 nan 0.000 0.257 105 P C 1.136 178.283 177.300 -0.254 0.000 1.189 105 P CA 1.509 64.445 63.100 -0.274 0.000 0.780 105 P CB -0.456 31.143 31.700 -0.169 0.000 0.772 106 G N 2.395 111.051 108.800 -0.240 0.000 2.199 106 G HA2 -0.156 3.806 3.960 0.003 0.000 0.254 106 G HA3 -0.156 3.806 3.960 0.003 0.000 0.254 106 G C 0.566 175.292 174.900 -0.290 0.000 0.982 106 G CA -0.178 44.807 45.100 -0.192 0.000 0.632 106 G HN 0.835 nan 8.290 nan 0.000 0.529 107 G N -0.703 107.873 108.800 -0.373 0.000 2.795 107 G HA2 0.646 4.607 3.960 0.003 0.000 0.267 107 G HA3 0.646 4.607 3.960 0.003 0.000 0.267 107 G C -0.340 174.394 174.900 -0.278 0.000 1.362 107 G CA -0.335 44.415 45.100 -0.583 0.000 1.048 107 G HN 0.380 nan 8.290 nan 0.000 0.547 108 E N -0.230 119.714 120.200 -0.426 0.000 2.319 108 E HA 0.395 4.746 4.350 0.003 0.000 0.268 108 E C 0.219 176.428 176.600 -0.653 0.000 1.050 108 E CA -0.337 55.818 56.400 -0.408 0.000 0.878 108 E CB 1.338 30.859 29.700 -0.299 0.000 1.066 108 E HN 0.499 nan 8.360 nan 0.000 0.406 109 S N 1.487 116.649 115.700 -0.896 0.000 2.603 109 S HA 0.065 4.537 4.470 0.003 0.000 0.268 109 S C 0.832 175.213 174.600 -0.366 0.000 1.317 109 S CA -0.679 56.991 58.200 -0.883 0.000 1.012 109 S CB 0.962 63.718 63.200 -0.740 0.000 0.926 109 S HN 0.512 nan 8.310 nan 0.000 0.539 110 L N 2.298 123.380 121.223 -0.234 0.000 2.131 110 L HA -0.063 4.278 4.340 0.003 0.000 0.210 110 L C 2.663 179.515 176.870 -0.031 0.000 1.092 110 L CA 2.311 57.092 54.840 -0.099 0.000 0.759 110 L CB -1.165 40.816 42.059 -0.130 0.000 0.903 110 L HN 1.004 nan 8.230 nan 0.000 0.435 111 S N -1.011 114.649 115.700 -0.067 0.000 2.368 111 S HA -0.102 4.370 4.470 0.003 0.000 0.224 111 S C 2.122 176.697 174.600 -0.042 0.000 1.029 111 S CA 0.766 58.948 58.200 -0.030 0.000 0.988 111 S CB -0.882 62.305 63.200 -0.022 0.000 0.838 111 S HN 0.429 nan 8.310 nan 0.000 0.462 112 A N 1.174 123.951 122.820 -0.072 0.000 1.930 112 A HA 0.124 4.446 4.320 0.003 0.000 0.217 112 A C 1.947 179.518 177.584 -0.022 0.000 1.175 112 A CA 1.297 53.302 52.037 -0.053 0.000 0.627 112 A CB -1.031 17.920 19.000 -0.083 0.000 0.815 112 A HN 0.578 nan 8.150 nan 0.000 0.443 113 F N 0.877 120.730 119.950 -0.162 0.000 2.075 113 F HA -0.194 4.335 4.527 0.002 0.000 0.297 113 F C 2.365 178.054 175.800 -0.186 0.000 1.113 113 F CA 2.268 60.180 58.000 -0.147 0.000 1.218 113 F CB -0.640 38.259 39.000 -0.168 0.000 0.984 113 F HN 0.304 nan 8.300 nan 0.000 0.472 114 Q N -0.205 119.334 119.800 -0.435 0.000 2.224 114 Q HA -0.229 4.112 4.340 0.003 0.000 0.203 114 Q C 2.162 177.772 176.000 -0.651 0.000 0.970 114 Q CA 1.607 56.952 55.803 -0.763 0.000 0.865 114 Q CB -0.281 28.240 28.738 -0.361 0.000 0.922 114 Q HN 0.670 nan 8.270 nan 0.000 0.445 115 E N 1.364 121.404 120.200 -0.267 0.000 2.047 115 E HA -0.215 4.137 4.350 0.003 0.000 0.191 115 E C 2.011 178.534 176.600 -0.128 0.000 0.987 115 E CA 1.202 57.541 56.400 -0.102 0.000 0.799 115 E CB 0.070 29.756 29.700 -0.024 0.000 0.752 115 E HN 0.333 nan 8.360 nan 0.000 0.449 116 R N 0.071 120.471 120.500 -0.167 0.000 2.115 116 R HA -0.056 4.285 4.340 0.003 0.000 0.230 116 R C 2.139 178.333 176.300 -0.178 0.000 1.111 116 R CA 1.297 57.326 56.100 -0.118 0.000 0.976 116 R CB -0.564 29.696 30.300 -0.066 0.000 0.870 116 R HN 0.054 nan 8.270 nan 0.000 0.445 117 V N 1.119 120.787 119.914 -0.410 0.000 2.244 117 V HA -0.187 3.934 4.120 0.003 0.000 0.244 117 V C 2.083 178.045 176.094 -0.220 0.000 1.042 117 V CA 1.671 63.710 62.300 -0.436 0.000 1.006 117 V CB -0.566 30.760 31.823 -0.829 0.000 0.641 117 V HN 0.181 nan 8.190 nan 0.000 0.446 118 F N 0.342 120.194 119.950 -0.163 0.000 2.365 118 F HA -0.034 4.495 4.527 0.003 0.000 0.300 118 F C 2.435 178.192 175.800 -0.073 0.000 1.090 118 F CA 1.161 59.081 58.000 -0.132 0.000 1.408 118 F CB -0.875 38.139 39.000 0.023 0.000 1.060 118 F HN 0.062 nan 8.300 nan 0.000 0.534 119 R N -0.484 120.079 120.500 0.104 0.000 2.090 119 R HA -0.170 4.172 4.340 0.003 0.000 0.228 119 R C 2.274 178.581 176.300 0.012 0.000 1.110 119 R CA 1.096 57.232 56.100 0.059 0.000 0.973 119 R CB -0.573 29.749 30.300 0.038 0.000 0.869 119 R HN 0.250 nan 8.270 nan 0.000 0.440 120 F N 1.244 121.103 119.950 -0.151 0.000 2.146 120 F HA -0.091 4.437 4.527 0.002 0.000 0.298 120 F C 1.688 177.335 175.800 -0.255 0.000 1.096 120 F CA 1.325 59.187 58.000 -0.231 0.000 1.275 120 F CB -0.187 38.661 39.000 -0.253 0.000 1.008 120 F HN -0.044 nan 8.300 nan 0.000 0.480 121 L N -0.122 120.960 121.223 -0.234 0.000 2.131 121 L HA -0.198 4.144 4.340 0.003 0.000 0.210 121 L C 2.243 178.928 176.870 -0.307 0.000 1.092 121 L CA 1.454 56.050 54.840 -0.406 0.000 0.759 121 L CB -0.764 40.918 42.059 -0.629 0.000 0.903 121 L HN 0.098 nan 8.230 nan 0.000 0.435 122 E N 0.323 120.431 120.200 -0.152 0.000 2.204 122 E HA -0.106 4.245 4.350 0.003 0.000 0.194 122 E C 2.075 178.592 176.600 -0.138 0.000 0.989 122 E CA 0.973 57.343 56.400 -0.049 0.000 0.824 122 E CB -0.210 29.506 29.700 0.026 0.000 0.756 122 E HN 0.389 nan 8.360 nan 0.000 0.477 123 G N -0.481 108.156 108.800 -0.271 0.000 2.813 123 G HA2 0.019 3.981 3.960 0.003 0.000 0.209 123 G HA3 0.019 3.981 3.960 0.003 0.000 0.209 123 G C 0.283 174.962 174.900 -0.369 0.000 1.150 123 G CA -0.228 44.689 45.100 -0.306 0.000 0.785 123 G HN 0.098 nan 8.290 nan 0.000 0.535 124 L N 0.820 121.788 121.223 -0.425 0.000 2.367 124 L HA 0.262 4.604 4.340 0.003 0.000 0.275 124 L C 1.193 177.977 176.870 -0.143 0.000 1.129 124 L CA -0.672 53.961 54.840 -0.346 0.000 0.839 124 L CB 1.365 43.204 42.059 -0.367 0.000 1.133 124 L HN -0.054 nan 8.230 nan 0.000 0.453 125 K N 2.312 122.668 120.400 -0.073 0.000 2.276 125 K HA 0.306 4.628 4.320 0.003 0.000 0.198 125 K C 0.328 176.940 176.600 0.021 0.000 1.052 125 K CA 0.402 56.678 56.287 -0.017 0.000 0.984 125 K CB 0.499 32.998 32.500 -0.003 0.000 0.836 125 K HN 0.621 nan 8.250 nan 0.000 0.490 126 A N 2.055 124.907 122.820 0.053 0.000 2.413 126 A HA 0.614 4.935 4.320 0.003 0.000 0.307 126 A C -2.699 174.950 177.584 0.108 0.000 1.087 126 A CA -1.674 50.409 52.037 0.077 0.000 0.750 126 A CB 0.876 19.926 19.000 0.084 0.000 1.296 126 A HN -0.143 nan 8.150 nan 0.000 0.423 127 P HA 0.316 nan 4.420 nan 0.000 0.264 127 P C -0.199 177.211 177.300 0.183 0.000 1.173 127 P CA 0.896 64.082 63.100 0.144 0.000 0.761 127 P CB 0.600 32.390 31.700 0.149 0.000 0.794 128 A N 1.942 124.894 122.820 0.220 0.000 2.599 128 A HA 0.597 4.918 4.320 0.003 0.000 0.290 128 A C -1.455 176.261 177.584 0.220 0.000 1.101 128 A CA -0.528 51.649 52.037 0.233 0.000 0.674 128 A CB 1.023 20.249 19.000 0.376 0.000 1.277 128 A HN 0.252 nan 8.150 nan 0.000 0.419 129 V N 1.263 121.236 119.914 0.099 0.000 2.370 129 V HA 0.442 4.563 4.120 0.003 0.000 0.283 129 V C -0.594 175.441 176.094 -0.098 0.000 1.023 129 V CA -0.188 62.056 62.300 -0.093 0.000 0.857 129 V CB 0.946 32.491 31.823 -0.464 0.000 0.985 129 V HN 0.606 nan 8.190 nan 0.000 0.443 130 L N 5.426 126.587 121.223 -0.103 0.000 2.280 130 L HA 0.540 4.882 4.340 0.003 0.000 0.287 130 L C -0.848 175.887 176.870 -0.225 0.000 1.023 130 L CA -0.256 54.588 54.840 0.007 0.000 0.819 130 L CB 0.919 43.053 42.059 0.124 0.000 1.212 130 L HN 0.452 nan 8.230 nan 0.000 0.420 131 F N 2.169 122.128 119.950 0.014 0.000 2.368 131 F HA 0.383 4.912 4.527 0.003 0.000 0.362 131 F C 0.827 176.607 175.800 -0.035 0.000 1.137 131 F CA 0.129 58.108 58.000 -0.035 0.000 1.161 131 F CB 1.306 40.270 39.000 -0.060 0.000 1.265 131 F HN 0.472 nan 8.300 nan 0.000 0.530 132 T N 1.923 116.495 114.554 0.029 0.000 2.551 132 T HA 0.457 4.809 4.350 0.003 0.000 0.249 132 T C -0.717 173.863 174.700 -0.199 0.000 0.851 132 T CA -0.448 61.645 62.100 -0.012 0.000 1.149 132 T CB 0.787 69.705 68.868 0.084 0.000 1.456 132 T HN 0.458 nan 8.240 nan 0.000 0.514 133 H N -1.267 117.901 119.070 0.163 0.000 2.797 133 H HA 0.391 4.949 4.556 0.003 0.000 0.362 133 H C 1.333 176.700 175.328 0.065 0.000 1.183 133 H CA -0.204 55.924 56.048 0.133 0.000 1.197 133 H CB 1.423 31.349 29.762 0.274 0.000 1.835 133 H HN 0.822 nan 8.280 nan 0.000 0.567 134 G N 0.263 109.138 108.800 0.124 0.000 2.476 134 G HA2 -0.290 3.672 3.960 0.003 0.000 0.218 134 G HA3 -0.290 3.672 3.960 0.003 0.000 0.218 134 G C 1.607 176.603 174.900 0.160 0.000 1.164 134 G CA 0.945 46.096 45.100 0.086 0.000 0.768 134 G HN 0.669 nan 8.290 nan 0.000 0.560 135 G N 0.017 108.975 108.800 0.262 0.000 2.432 135 G HA2 -0.072 3.890 3.960 0.003 0.000 0.219 135 G HA3 -0.072 3.890 3.960 0.003 0.000 0.219 135 G C 1.744 176.956 174.900 0.521 0.000 1.135 135 G CA 1.135 46.455 45.100 0.366 0.000 0.767 135 G HN 0.354 nan 8.290 nan 0.000 0.550 136 V N 0.533 120.734 119.914 0.478 0.000 2.307 136 V HA -0.148 3.974 4.120 0.003 0.000 0.245 136 V C 3.006 179.183 176.094 0.138 0.000 1.045 136 V CA 1.427 63.904 62.300 0.296 0.000 1.024 136 V CB -0.369 31.587 31.823 0.222 0.000 0.651 136 V HN 0.243 nan 8.190 nan 0.000 0.449 137 V N 0.055 120.033 119.914 0.108 0.000 2.343 137 V HA -0.281 3.840 4.120 0.003 0.000 0.247 137 V C 2.547 178.656 176.094 0.025 0.000 1.051 137 V CA 2.395 64.722 62.300 0.045 0.000 1.036 137 V CB -0.833 31.000 31.823 0.016 0.000 0.654 137 V HN 0.472 nan 8.190 nan 0.000 0.451 138 R N 0.026 120.523 120.500 -0.006 0.000 2.081 138 R HA -0.142 4.200 4.340 0.003 0.000 0.235 138 R C 2.358 178.532 176.300 -0.211 0.000 1.131 138 R CA 1.520 57.521 56.100 -0.164 0.000 0.960 138 R CB -0.426 29.682 30.300 -0.319 0.000 0.856 138 R HN 0.499 nan 8.270 nan 0.000 0.436 139 A N 0.242 123.044 122.820 -0.030 0.000 1.883 139 A HA -0.135 4.187 4.320 0.003 0.000 0.217 139 A C 2.247 180.070 177.584 0.397 0.000 1.186 139 A CA 1.747 53.922 52.037 0.230 0.000 0.624 139 A CB -0.637 18.517 19.000 0.256 0.000 0.822 139 A HN 0.220 nan 8.150 nan 0.000 0.444 140 V N 0.136 120.246 119.914 0.327 0.000 2.295 140 V HA -0.263 3.858 4.120 0.003 0.000 0.246 140 V C 2.579 178.839 176.094 0.276 0.000 1.049 140 V CA 1.987 64.507 62.300 0.367 0.000 1.024 140 V CB -0.822 31.092 31.823 0.151 0.000 0.648 140 V HN 0.566 nan 8.190 nan 0.000 0.447 141 L N -0.724 120.577 121.223 0.129 0.000 2.046 141 L HA -0.176 4.166 4.340 0.003 0.000 0.208 141 L C 2.828 179.728 176.870 0.050 0.000 1.077 141 L CA 1.637 56.517 54.840 0.066 0.000 0.747 141 L CB -0.595 41.467 42.059 0.005 0.000 0.896 141 L HN 0.245 nan 8.230 nan 0.000 0.432 142 R N -0.129 120.392 120.500 0.035 0.000 2.081 142 R HA -0.144 4.198 4.340 0.003 0.000 0.235 142 R C 2.417 178.769 176.300 0.087 0.000 1.131 142 R CA 1.356 57.479 56.100 0.038 0.000 0.960 142 R CB -0.455 29.848 30.300 0.003 0.000 0.856 142 R HN 0.349 nan 8.270 nan 0.000 0.436 143 A N 1.048 123.957 122.820 0.148 0.000 1.978 143 A HA -0.116 4.206 4.320 0.003 0.000 0.220 143 A C 1.919 179.487 177.584 -0.027 0.000 1.170 143 A CA 1.164 53.244 52.037 0.072 0.000 0.636 143 A CB -0.401 18.616 19.000 0.029 0.000 0.810 143 A HN 0.216 nan 8.150 nan 0.000 0.448 144 L N -1.197 120.027 121.223 0.002 0.000 2.627 144 L HA 0.200 4.541 4.340 0.003 0.000 0.233 144 L C 1.691 178.535 176.870 -0.043 0.000 1.144 144 L CA 0.450 55.255 54.840 -0.057 0.000 0.892 144 L CB -0.385 41.662 42.059 -0.021 0.000 1.039 144 L HN 0.588 nan 8.230 nan 0.000 0.442 145 G N -0.152 108.637 108.800 -0.018 0.000 2.179 145 G HA2 -0.237 3.724 3.960 0.003 0.000 0.260 145 G HA3 -0.237 3.724 3.960 0.003 0.000 0.260 145 G C 0.166 175.060 174.900 -0.010 0.000 0.977 145 G CA -0.021 45.070 45.100 -0.014 0.000 0.641 145 G HN 0.472 nan 8.290 nan 0.000 0.533 146 E N 1.441 121.636 120.200 -0.009 0.000 2.222 146 E HA 0.393 4.744 4.350 0.003 0.000 0.267 146 E C -0.233 176.358 176.600 -0.016 0.000 0.963 146 E CA -0.520 55.873 56.400 -0.013 0.000 0.837 146 E CB 1.149 30.839 29.700 -0.017 0.000 1.183 146 E HN 0.522 nan 8.360 nan 0.000 0.403 147 D N 0.259 120.646 120.400 -0.021 0.000 2.449 147 D HA -0.025 4.617 4.640 0.003 0.000 0.236 147 D C 0.225 176.497 176.300 -0.046 0.000 1.149 147 D CA -0.140 53.840 54.000 -0.033 0.000 0.878 147 D CB 0.844 41.627 40.800 -0.027 0.000 1.198 147 D HN 0.587 nan 8.370 nan 0.000 0.446 148 G N 1.976 110.729 108.800 -0.079 0.000 3.820 148 G HA2 0.301 4.262 3.960 0.003 0.000 0.293 148 G HA3 0.301 4.262 3.960 0.003 0.000 0.293 148 G C 0.320 175.172 174.900 -0.079 0.000 1.152 148 G CA -0.486 44.559 45.100 -0.091 0.000 0.921 148 G HN 0.440 nan 8.290 nan 0.000 0.544 149 L N 2.154 123.342 121.223 -0.059 0.000 2.283 149 L HA 0.458 4.800 4.340 0.003 0.000 0.281 149 L C -0.123 176.725 176.870 -0.036 0.000 1.033 149 L CA -0.785 54.025 54.840 -0.051 0.000 0.848 149 L CB 1.245 43.274 42.059 -0.051 0.000 1.226 149 L HN 0.045 nan 8.230 nan 0.000 0.429 150 V N 1.898 121.792 119.914 -0.033 0.000 2.864 150 V HA 0.740 4.861 4.120 0.003 0.000 0.314 150 V C -2.413 173.667 176.094 -0.024 0.000 1.073 150 V CA -1.978 60.309 62.300 -0.022 0.000 0.956 150 V CB 1.738 33.551 31.823 -0.016 0.000 1.023 150 V HN 0.449 nan 8.190 nan 0.000 0.435 151 P HA 0.454 nan 4.420 nan 0.000 0.276 151 P C -2.920 174.372 177.300 -0.014 0.000 1.244 151 P CA -1.932 61.161 63.100 -0.011 0.000 0.801 151 P CB 0.389 32.089 31.700 0.001 0.000 1.006 152 P HA 0.053 nan 4.420 nan 0.000 0.266 152 P C 1.008 178.318 177.300 0.016 0.000 1.195 152 P CA 1.370 64.459 63.100 -0.018 0.000 0.768 152 P CB -0.139 31.573 31.700 0.021 0.000 0.838 153 G N 1.197 110.012 108.800 0.025 0.000 2.162 153 G HA2 -0.225 3.737 3.960 0.003 0.000 0.260 153 G HA3 -0.225 3.737 3.960 0.003 0.000 0.260 153 G C 0.320 175.253 174.900 0.055 0.000 0.976 153 G CA 0.407 45.544 45.100 0.061 0.000 0.655 153 G HN 0.805 nan 8.290 nan 0.000 0.533 154 S N -0.755 114.965 115.700 0.033 0.000 2.718 154 S HA 0.951 5.422 4.470 0.003 0.000 0.300 154 S C -0.001 174.625 174.600 0.044 0.000 1.117 154 S CA 0.380 58.606 58.200 0.043 0.000 1.002 154 S CB 2.612 65.831 63.200 0.032 0.000 1.092 154 S HN 1.944 nan 8.310 nan 0.000 0.542 155 A N 0.081 122.951 122.820 0.082 0.000 2.454 155 A HA 0.854 5.176 4.320 0.003 0.000 0.302 155 A C -1.042 176.620 177.584 0.130 0.000 1.079 155 A CA -0.847 51.264 52.037 0.122 0.000 0.731 155 A CB 1.758 20.891 19.000 0.221 0.000 1.299 155 A HN 1.631 nan 8.150 nan 0.000 0.413 156 V N 0.748 120.700 119.914 0.062 0.000 2.686 156 V HA 0.773 4.895 4.120 0.003 0.000 0.306 156 V C -0.239 175.685 176.094 -0.284 0.000 1.065 156 V CA 0.070 62.325 62.300 -0.075 0.000 0.894 156 V CB 1.590 33.376 31.823 -0.061 0.000 1.004 156 V HN 1.861 nan 8.190 nan 0.000 0.424 157 A N 6.030 128.475 122.820 -0.625 0.000 2.305 157 A HA 0.888 5.210 4.320 0.003 0.000 0.322 157 A C -0.467 176.829 177.584 -0.480 0.000 1.187 157 A CA -0.048 51.393 52.037 -0.994 0.000 0.825 157 A CB 1.398 19.307 19.000 -1.819 0.000 1.164 157 A HN 1.979 nan 8.150 nan 0.000 0.498 158 V N -0.173 119.541 119.914 -0.333 0.000 2.789 158 V HA 0.661 4.783 4.120 0.003 0.000 0.311 158 V C -0.943 175.110 176.094 -0.067 0.000 1.073 158 V CA -0.820 61.402 62.300 -0.130 0.000 0.921 158 V CB 2.037 33.869 31.823 0.015 0.000 1.009 158 V HN 0.768 nan 8.190 nan 0.000 0.426 159 D N 4.692 125.070 120.400 -0.037 0.000 2.500 159 D HA 0.156 4.797 4.640 0.003 0.000 0.219 159 D C -0.271 176.051 176.300 0.037 0.000 1.137 159 D CA -0.380 53.615 54.000 -0.009 0.000 0.946 159 D CB 0.318 41.092 40.800 -0.043 0.000 1.022 159 D HN 0.747 nan 8.370 nan 0.000 0.518 160 W N 5.175 126.422 121.300 -0.089 0.000 2.190 160 W HA 0.240 4.902 4.660 0.002 0.000 0.330 160 W C -2.122 174.350 176.519 -0.079 0.000 1.299 160 W CA -1.800 55.493 57.345 -0.086 0.000 1.215 160 W CB 1.430 30.845 29.460 -0.075 0.000 1.147 160 W HN 0.339 nan 8.180 nan 0.000 0.563 161 P HA 0.250 nan 4.420 nan 0.000 0.240 161 P C 0.133 176.954 177.300 -0.798 0.000 1.854 161 P CA 0.065 62.250 63.100 -1.525 0.000 1.081 161 P CB 0.428 31.090 31.700 -1.731 0.000 1.646 162 R N 0.764 121.013 120.500 -0.418 0.000 2.040 162 R HA 0.247 4.589 4.340 0.003 0.000 0.209 162 R C 1.162 177.344 176.300 -0.197 0.000 1.281 162 R CA 0.633 56.570 56.100 -0.272 0.000 1.064 162 R CB 0.249 30.443 30.300 -0.177 0.000 0.950 162 R HN 0.237 nan 8.270 nan 0.000 0.462 163 R N -0.893 119.531 120.500 -0.127 0.000 2.781 163 R HA 0.399 4.740 4.340 0.003 0.000 0.268 163 R C -1.340 174.924 176.300 -0.060 0.000 1.047 163 R CA -0.862 55.186 56.100 -0.087 0.000 0.925 163 R CB 1.012 31.264 30.300 -0.079 0.000 1.246 163 R HN -0.159 nan 8.270 nan 0.000 0.456 164 V N 2.445 122.324 119.914 -0.058 0.000 2.498 164 V HA 0.169 4.290 4.120 0.003 0.000 0.279 164 V C 1.074 177.112 176.094 -0.092 0.000 1.048 164 V CA -0.325 61.932 62.300 -0.071 0.000 0.967 164 V CB 1.106 32.894 31.823 -0.058 0.000 0.988 164 V HN 0.631 nan 8.190 nan 0.000 0.473 165 L N 4.894 126.033 121.223 -0.140 0.000 2.185 165 L HA 0.359 4.701 4.340 0.003 0.000 0.198 165 L C 0.480 177.273 176.870 -0.128 0.000 1.079 165 L CA 0.861 55.617 54.840 -0.140 0.000 0.780 165 L CB 0.219 42.162 42.059 -0.194 0.000 0.955 165 L HN 0.499 nan 8.230 nan 0.000 0.462 166 V N -0.256 119.542 119.914 -0.194 0.000 3.012 166 V HA 0.447 4.569 4.120 0.003 0.000 0.307 166 V C -1.462 174.565 176.094 -0.111 0.000 1.166 166 V CA -0.644 61.587 62.300 -0.115 0.000 0.974 166 V CB 2.440 34.235 31.823 -0.047 0.000 1.040 166 V HN 0.192 nan 8.190 nan 0.000 0.428 167 R N 4.578 125.064 120.500 -0.023 0.000 2.343 167 R HA 0.584 4.925 4.340 0.003 0.000 0.320 167 R C -1.419 174.923 176.300 0.070 0.000 0.956 167 R CA -0.740 55.365 56.100 0.009 0.000 0.836 167 R CB 1.886 32.186 30.300 -0.001 0.000 1.151 167 R HN 0.546 nan 8.270 nan 0.000 0.450 168 L N 2.815 124.114 121.223 0.125 0.000 2.277 168 L HA 0.489 4.831 4.340 0.003 0.000 0.284 168 L C -0.844 176.084 176.870 0.097 0.000 1.028 168 L CA -0.131 54.797 54.840 0.147 0.000 0.835 168 L CB 1.409 43.618 42.059 0.251 0.000 1.215 168 L HN 0.765 nan 8.230 nan 0.000 0.425 169 A N 6.215 129.076 122.820 0.068 0.000 2.483 169 A HA 0.675 4.996 4.320 0.003 0.000 0.308 169 A C -0.983 176.629 177.584 0.045 0.000 1.291 169 A CA -0.550 51.517 52.037 0.050 0.000 0.774 169 A CB 0.159 19.180 19.000 0.035 0.000 1.134 169 A HN 0.627 nan 8.150 nan 0.000 0.471 170 L N 0.000 121.251 121.223 0.047 0.000 2.949 170 L HA 0.000 4.342 4.340 0.003 0.000 0.249 170 L CA 0.000 54.864 54.840 0.040 0.000 0.813 170 L CB 0.000 42.084 42.059 0.042 0.000 0.961 170 L HN 0.000 nan 8.230 nan 0.000 0.502