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 1j8d_1_C DATA FIRST_RESID 2 DATA SEQUENCE QQKLENIKFV ITDVDGVLTD GQLHYDANGE AIKSFHVRDG LGIKXLXDAD DATA SEQUENCE IQVAVLSGRD SPILRRRIAD LGIKLFFLGK LEKETACFDL XKQAGVTAEQ DATA SEQUENCE TAYIGDDSVD LPAFAACGTS FAVADAPIYV KNAVDHVLST HGGKGAFREX DATA SEQUENCE SDXILQAQGK SSVFDTAQGF LKSVKSXGQ 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 2 Q HA 0.000 nan 4.340 nan 0.000 0.214 2 Q C 0.000 176.004 176.000 0.006 0.000 1.003 2 Q CA 0.000 55.802 55.803 -0.002 0.000 1.022 2 Q CB 0.000 28.739 28.738 0.001 0.000 1.108 3 Q N 2.305 122.107 119.800 0.003 0.000 1.993 3 Q HA -0.084 4.257 4.340 0.002 0.000 0.202 3 Q C 1.710 177.719 176.000 0.015 0.000 0.984 3 Q CA 2.276 58.084 55.803 0.009 0.000 0.837 3 Q CB 0.159 28.900 28.738 0.005 0.000 0.902 3 Q HN 0.242 nan 8.270 nan 0.000 0.423 4 K N 0.259 120.663 120.400 0.006 0.000 2.001 4 K HA -0.195 4.126 4.320 0.002 0.000 0.214 4 K C 2.244 178.866 176.600 0.036 0.000 1.050 4 K CA 1.859 58.154 56.287 0.013 0.000 0.934 4 K CB -0.530 31.959 32.500 -0.019 0.000 0.718 4 K HN 0.269 nan 8.250 nan 0.000 0.443 5 L N 1.353 122.598 121.223 0.037 0.000 2.081 5 L HA -0.236 4.105 4.340 0.002 0.000 0.212 5 L C 2.314 179.218 176.870 0.056 0.000 1.080 5 L CA 1.440 56.319 54.840 0.065 0.000 0.754 5 L CB -0.511 41.582 42.059 0.056 0.000 0.893 5 L HN 0.285 nan 8.230 nan 0.000 0.433 6 E N -0.268 119.957 120.200 0.042 0.000 2.274 6 E HA -0.128 4.223 4.350 0.002 0.000 0.194 6 E C 1.500 178.127 176.600 0.046 0.000 0.996 6 E CA 0.542 56.965 56.400 0.040 0.000 0.840 6 E CB -0.036 29.682 29.700 0.029 0.000 0.772 6 E HN 0.509 nan 8.360 nan 0.000 0.491 7 N N 0.546 119.276 118.700 0.050 0.000 2.412 7 N HA 0.037 4.778 4.740 0.002 0.000 0.184 7 N C 0.305 175.861 175.510 0.077 0.000 1.101 7 N CA 0.303 53.387 53.050 0.057 0.000 0.881 7 N CB 0.326 38.845 38.487 0.054 0.000 0.969 7 N HN 0.143 nan 8.380 nan 0.000 0.459 8 I N 1.389 122.010 120.570 0.085 0.000 2.578 8 I HA -0.047 4.124 4.170 0.002 0.000 0.286 8 I C 1.114 177.303 176.117 0.120 0.000 1.126 8 I CA 0.552 61.918 61.300 0.110 0.000 1.380 8 I CB 0.505 38.569 38.000 0.107 0.000 1.408 8 I HN -0.182 nan 8.210 nan 0.000 0.532 9 K N 5.610 126.103 120.400 0.155 0.000 2.402 9 K HA 0.241 4.562 4.320 0.002 0.000 0.204 9 K C -0.746 176.010 176.600 0.261 0.000 1.056 9 K CA -0.071 56.309 56.287 0.154 0.000 1.069 9 K CB 0.784 33.349 32.500 0.107 0.000 0.888 9 K HN 0.379 nan 8.250 nan 0.000 0.546 10 F N 0.710 120.699 119.950 0.066 0.000 2.623 10 F HA 0.321 4.849 4.527 0.001 0.000 0.323 10 F C -1.703 174.151 175.800 0.091 0.000 1.158 10 F CA -1.295 56.750 58.000 0.074 0.000 1.030 10 F CB 1.214 40.256 39.000 0.070 0.000 1.280 10 F HN -0.396 nan 8.300 nan 0.000 0.474 11 V N 7.089 126.926 119.914 -0.128 0.000 2.495 11 V HA 0.549 4.670 4.120 0.002 0.000 0.298 11 V C -0.249 175.564 176.094 -0.469 0.000 1.031 11 V CA -0.654 61.495 62.300 -0.252 0.000 0.871 11 V CB 1.937 33.730 31.823 -0.051 0.000 0.988 11 V HN 0.617 nan 8.190 nan 0.000 0.432 12 I N 3.455 123.792 120.570 -0.387 0.000 2.410 12 I HA 0.417 4.588 4.170 0.002 0.000 0.286 12 I C -0.060 175.943 176.117 -0.191 0.000 1.009 12 I CA -0.098 61.057 61.300 -0.241 0.000 1.111 12 I CB 2.082 40.033 38.000 -0.082 0.000 1.262 12 I HN 0.602 nan 8.210 nan 0.000 0.443 13 T N 3.806 118.306 114.554 -0.090 0.000 2.855 13 T HA 0.271 4.622 4.350 0.002 0.000 0.281 13 T C -0.575 174.055 174.700 -0.116 0.000 1.007 13 T CA -0.449 61.566 62.100 -0.140 0.000 1.009 13 T CB 1.554 70.523 68.868 0.169 0.000 0.983 13 T HN 0.593 nan 8.240 nan 0.000 0.455 14 D N 1.991 122.273 120.400 -0.196 0.000 2.383 14 D HA 0.382 5.024 4.640 0.002 0.000 0.248 14 D C 0.916 177.234 176.300 0.030 0.000 1.170 14 D CA -0.389 53.596 54.000 -0.025 0.000 0.977 14 D CB 1.038 41.836 40.800 -0.004 0.000 1.120 14 D HN 0.231 nan 8.370 nan 0.000 0.481 15 V N 0.228 120.179 119.914 0.061 0.000 2.695 15 V HA 0.072 4.194 4.120 0.002 0.000 0.230 15 V C 0.138 176.255 176.094 0.038 0.000 1.110 15 V CA 0.380 62.726 62.300 0.077 0.000 1.159 15 V CB -0.373 31.513 31.823 0.105 0.000 0.875 15 V HN 0.570 nan 8.190 nan 0.000 0.502 16 D N 1.085 121.498 120.400 0.021 0.000 2.382 16 D HA 0.374 5.016 4.640 0.002 0.000 0.259 16 D C 1.012 177.315 176.300 0.005 0.000 1.224 16 D CA 1.409 55.402 54.000 -0.012 0.000 0.894 16 D CB 0.972 41.765 40.800 -0.011 0.000 1.127 16 D HN 0.621 nan 8.370 nan 0.000 0.487 17 G N 1.109 109.906 108.800 -0.004 0.000 2.284 17 G HA2 -0.289 3.672 3.960 0.002 0.000 0.216 17 G HA3 -0.289 3.672 3.960 0.002 0.000 0.216 17 G C 0.855 175.770 174.900 0.026 0.000 1.009 17 G CA 0.169 45.278 45.100 0.014 0.000 0.625 17 G HN 0.464 nan 8.290 nan 0.000 0.501 18 V N 0.809 120.742 119.914 0.031 0.000 2.735 18 V HA 0.358 4.479 4.120 0.002 0.000 0.234 18 V C 2.435 178.567 176.094 0.064 0.000 1.121 18 V CA 1.270 63.598 62.300 0.046 0.000 1.160 18 V CB -0.281 31.566 31.823 0.041 0.000 0.908 18 V HN 0.231 nan 8.190 nan 0.000 0.495 19 L N 0.948 122.215 121.223 0.074 0.000 2.552 19 L HA 0.101 4.442 4.340 0.002 0.000 0.227 19 L C 0.998 177.882 176.870 0.023 0.000 1.146 19 L CA 1.047 55.949 54.840 0.103 0.000 0.858 19 L CB -0.389 41.782 42.059 0.186 0.000 0.969 19 L HN 0.616 nan 8.230 nan 0.000 0.451 20 T N -5.282 109.250 114.554 -0.036 0.000 2.841 20 T HA 0.192 4.543 4.350 0.002 0.000 0.296 20 T C 0.111 174.792 174.700 -0.032 0.000 1.166 20 T CA -0.593 61.449 62.100 -0.097 0.000 1.007 20 T CB 1.900 70.643 68.868 -0.208 0.000 1.253 20 T HN 0.085 nan 8.240 nan 0.000 0.511 21 D N -0.672 119.715 120.400 -0.022 0.000 2.324 21 D HA 0.254 4.895 4.640 0.002 0.000 0.235 21 D C 1.607 177.902 176.300 -0.009 0.000 1.095 21 D CA 0.621 54.627 54.000 0.009 0.000 0.871 21 D CB -0.699 40.118 40.800 0.030 0.000 0.906 21 D HN 1.386 nan 8.370 nan 0.000 0.522 22 G N -0.367 108.408 108.800 -0.042 0.000 2.217 22 G HA2 -0.297 3.664 3.960 0.002 0.000 0.246 22 G HA3 -0.297 3.664 3.960 0.002 0.000 0.246 22 G C 0.130 174.982 174.900 -0.080 0.000 0.990 22 G CA -0.069 45.006 45.100 -0.042 0.000 0.627 22 G HN 0.470 nan 8.290 nan 0.000 0.522 23 Q N -0.020 119.702 119.800 -0.131 0.000 2.314 23 Q HA 0.593 4.934 4.340 0.002 0.000 0.258 23 Q C 0.050 175.807 176.000 -0.405 0.000 0.954 23 Q CA 0.159 55.822 55.803 -0.234 0.000 0.890 23 Q CB 0.995 29.591 28.738 -0.236 0.000 1.210 23 Q HN 0.435 nan 8.270 nan 0.000 0.410 24 L N 3.900 124.954 121.223 -0.281 0.000 2.294 24 L HA 0.311 4.652 4.340 0.002 0.000 0.283 24 L C -0.576 176.249 176.870 -0.075 0.000 1.015 24 L CA -0.756 53.999 54.840 -0.142 0.000 0.831 24 L CB 0.829 42.978 42.059 0.151 0.000 1.217 24 L HN 0.535 nan 8.230 nan 0.000 0.420 25 H N 3.543 122.679 119.070 0.111 0.000 2.872 25 H HA 0.225 4.782 4.556 0.002 0.000 0.273 25 H C -0.713 174.691 175.328 0.127 0.000 1.205 25 H CA -0.406 55.706 56.048 0.106 0.000 1.342 25 H CB 0.176 29.953 29.762 0.025 0.000 1.469 25 H HN 0.323 nan 8.280 nan 0.000 0.487 26 Y N 1.482 121.830 120.300 0.079 0.000 2.304 26 Y HA 0.087 4.638 4.550 0.002 0.000 0.327 26 Y C 1.045 176.971 175.900 0.044 0.000 1.209 26 Y CA 0.280 58.407 58.100 0.045 0.000 1.299 26 Y CB 0.785 39.260 38.460 0.024 0.000 1.249 26 Y HN 0.525 nan 8.280 nan 0.000 0.519 27 D N 0.071 120.547 120.400 0.127 0.000 2.592 27 D HA 0.488 5.129 4.640 0.002 0.000 0.259 27 D C 0.504 176.869 176.300 0.108 0.000 1.144 27 D CA -0.201 53.846 54.000 0.077 0.000 1.080 27 D CB 1.685 42.494 40.800 0.015 0.000 1.225 27 D HN 0.528 nan 8.370 nan 0.000 0.619 28 A N 0.116 122.979 122.820 0.072 0.000 2.168 28 A HA -0.061 4.261 4.320 0.002 0.000 0.215 28 A C 0.991 178.612 177.584 0.063 0.000 1.152 28 A CA 0.829 52.911 52.037 0.075 0.000 0.716 28 A CB -0.233 18.795 19.000 0.047 0.000 0.794 28 A HN 0.404 nan 8.150 nan 0.000 0.465 29 N N 0.013 118.729 118.700 0.027 0.000 2.279 29 N HA 0.323 5.064 4.740 0.002 0.000 0.226 29 N C 0.836 176.302 175.510 -0.073 0.000 1.126 29 N CA 0.916 53.962 53.050 -0.006 0.000 0.846 29 N CB 0.629 39.109 38.487 -0.013 0.000 1.050 29 N HN 0.565 nan 8.380 nan 0.000 0.502 30 G N 1.180 109.901 108.800 -0.132 0.000 2.482 30 G HA2 -0.219 3.742 3.960 0.002 0.000 0.214 30 G HA3 -0.219 3.742 3.960 0.002 0.000 0.214 30 G C -0.921 173.580 174.900 -0.667 0.000 1.271 30 G CA -0.818 43.970 45.100 -0.520 0.000 0.944 30 G HN 0.268 nan 8.290 nan 0.000 0.568 31 E N 0.819 120.622 120.200 -0.662 0.000 2.480 31 E HA 0.374 4.725 4.350 0.002 0.000 0.258 31 E C 1.037 177.538 176.600 -0.166 0.000 0.984 31 E CA 0.472 56.642 56.400 -0.384 0.000 0.930 31 E CB 1.072 30.626 29.700 -0.243 0.000 0.936 31 E HN 1.026 nan 8.360 nan 0.000 0.466 32 A N 4.718 127.499 122.820 -0.065 0.000 2.192 32 A HA 0.171 4.492 4.320 0.002 0.000 0.208 32 A C 0.395 177.994 177.584 0.026 0.000 1.220 32 A CA 0.227 52.257 52.037 -0.011 0.000 0.900 32 A CB 0.741 19.748 19.000 0.012 0.000 0.937 32 A HN 0.436 nan 8.150 nan 0.000 0.487 33 I N 0.090 120.704 120.570 0.073 0.000 2.692 33 I HA 0.373 4.544 4.170 0.002 0.000 0.293 33 I C -1.246 174.961 176.117 0.150 0.000 1.200 33 I CA -0.382 60.976 61.300 0.096 0.000 1.036 33 I CB 1.959 39.987 38.000 0.048 0.000 1.258 33 I HN 0.059 nan 8.210 nan 0.000 0.421 34 K N 3.522 123.969 120.400 0.078 0.000 2.471 34 K HA 0.569 4.891 4.320 0.002 0.000 0.252 34 K C -0.821 175.656 176.600 -0.204 0.000 0.938 34 K CA -0.562 55.667 56.287 -0.096 0.000 0.796 34 K CB 2.616 35.031 32.500 -0.142 0.000 1.161 34 K HN 0.497 nan 8.250 nan 0.000 0.425 35 S N 2.747 118.266 115.700 -0.302 0.000 2.457 35 S HA 0.527 4.998 4.470 0.002 0.000 0.289 35 S C -0.746 173.560 174.600 -0.491 0.000 1.163 35 S CA -0.606 57.459 58.200 -0.225 0.000 1.078 35 S CB 0.186 63.350 63.200 -0.061 0.000 0.987 35 S HN 0.310 nan 8.310 nan 0.000 0.482 36 F N 0.822 120.777 119.950 0.008 0.000 2.532 36 F HA 0.348 4.876 4.527 0.002 0.000 0.321 36 F C 0.356 176.167 175.800 0.019 0.000 1.089 36 F CA -0.975 57.031 58.000 0.010 0.000 0.926 36 F CB 1.327 40.313 39.000 -0.024 0.000 1.168 36 F HN 0.592 nan 8.300 nan 0.000 0.459 37 H N 1.683 120.837 119.070 0.141 0.000 2.620 37 H HA 0.287 4.844 4.556 0.002 0.000 0.313 37 H C 1.066 176.425 175.328 0.052 0.000 1.075 37 H CA -0.546 55.543 56.048 0.069 0.000 1.397 37 H CB 1.429 31.218 29.762 0.044 0.000 1.446 37 H HN 0.562 nan 8.280 nan 0.000 0.493 38 V N 2.867 122.832 119.914 0.085 0.000 2.392 38 V HA -0.245 3.876 4.120 0.002 0.000 0.249 38 V C 2.060 178.268 176.094 0.189 0.000 1.059 38 V CA 1.663 64.026 62.300 0.104 0.000 1.051 38 V CB -0.415 31.424 31.823 0.026 0.000 0.658 38 V HN 0.773 nan 8.190 nan 0.000 0.455 39 R N 0.179 120.932 120.500 0.422 0.000 2.189 39 R HA -0.065 4.276 4.340 0.002 0.000 0.218 39 R C 2.000 178.340 176.300 0.066 0.000 1.074 39 R CA 1.354 57.560 56.100 0.176 0.000 0.991 39 R CB -0.392 29.961 30.300 0.088 0.000 0.883 39 R HN 0.588 nan 8.270 nan 0.000 0.457 40 D N -0.231 120.219 120.400 0.085 0.000 2.162 40 D HA -0.046 4.595 4.640 0.002 0.000 0.203 40 D C 1.878 178.131 176.300 -0.078 0.000 0.967 40 D CA 1.180 55.191 54.000 0.020 0.000 0.840 40 D CB -0.230 40.584 40.800 0.024 0.000 0.972 40 D HN 0.305 nan 8.370 nan 0.000 0.482 41 G N 1.382 110.160 108.800 -0.036 0.000 2.421 41 G HA2 -0.214 3.748 3.960 0.002 0.000 0.216 41 G HA3 -0.214 3.748 3.960 0.002 0.000 0.216 41 G C 1.698 176.573 174.900 -0.042 0.000 1.171 41 G CA 0.132 45.180 45.100 -0.086 0.000 0.775 41 G HN 0.233 nan 8.290 nan 0.000 0.543 42 L N 0.664 121.902 121.223 0.025 0.000 2.012 42 L HA -0.068 4.273 4.340 0.002 0.000 0.210 42 L C 3.000 179.919 176.870 0.083 0.000 1.073 42 L CA 1.715 56.602 54.840 0.077 0.000 0.748 42 L CB -0.679 41.439 42.059 0.098 0.000 0.891 42 L HN 0.359 nan 8.230 nan 0.000 0.431 43 G N -0.347 108.495 108.800 0.069 0.000 2.432 43 G HA2 -0.235 3.726 3.960 0.002 0.000 0.219 43 G HA3 -0.235 3.726 3.960 0.002 0.000 0.219 43 G C 1.533 176.546 174.900 0.188 0.000 1.135 43 G CA 0.601 45.780 45.100 0.132 0.000 0.767 43 G HN 0.380 nan 8.290 nan 0.000 0.550 44 I N 0.162 120.742 120.570 0.016 0.000 2.252 44 I HA -0.034 4.137 4.170 0.002 0.000 0.245 44 I C 1.333 177.473 176.117 0.039 0.000 1.102 44 I CA 0.538 61.807 61.300 -0.052 0.000 1.385 44 I CB -0.059 37.727 38.000 -0.358 0.000 1.064 44 I HN -0.028 nan 8.210 nan 0.000 0.414 50 A N 0.682 123.535 122.820 0.056 0.000 2.462 50 A HA 0.463 4.784 4.320 0.002 0.000 0.261 50 A C 0.721 178.337 177.584 0.053 0.000 1.323 50 A CA 0.844 52.913 52.037 0.054 0.000 0.913 50 A CB -0.380 18.663 19.000 0.072 0.000 1.028 50 A HN 0.232 nan 8.150 nan 0.000 0.511 51 D N -1.726 118.703 120.400 0.049 0.000 3.076 51 D HA -0.152 4.489 4.640 0.002 0.000 0.218 51 D C -0.397 175.943 176.300 0.066 0.000 1.156 51 D CA 1.056 55.083 54.000 0.046 0.000 0.921 51 D CB -1.436 39.385 40.800 0.035 0.000 1.113 51 D HN 0.533 nan 8.370 nan 0.000 0.418 52 I N 1.373 121.996 120.570 0.089 0.000 2.330 52 I HA 0.211 4.383 4.170 0.002 0.000 0.289 52 I C 0.793 177.007 176.117 0.162 0.000 1.001 52 I CA -0.694 60.682 61.300 0.127 0.000 1.193 52 I CB 1.392 39.467 38.000 0.124 0.000 1.345 52 I HN -0.016 nan 8.210 nan 0.000 0.461 53 Q N 4.258 124.183 119.800 0.209 0.000 2.340 53 Q HA 0.443 4.784 4.340 0.002 0.000 0.249 53 Q C -0.898 175.361 176.000 0.432 0.000 0.957 53 Q CA -0.265 55.693 55.803 0.259 0.000 0.882 53 Q CB 2.143 30.963 28.738 0.137 0.000 1.235 53 Q HN 0.432 nan 8.270 nan 0.000 0.439 54 V N 1.009 121.124 119.914 0.336 0.000 2.604 54 V HA 0.786 4.907 4.120 0.002 0.000 0.305 54 V C -0.661 175.615 176.094 0.304 0.000 1.043 54 V CA -0.702 61.769 62.300 0.285 0.000 0.888 54 V CB 1.626 33.560 31.823 0.184 0.000 0.995 54 V HN 0.864 nan 8.190 nan 0.000 0.429 55 A N 3.605 126.555 122.820 0.217 0.000 2.469 55 A HA 0.955 5.276 4.320 0.002 0.000 0.299 55 A C -1.209 176.445 177.584 0.116 0.000 1.098 55 A CA -0.650 51.516 52.037 0.216 0.000 0.737 55 A CB 2.121 21.312 19.000 0.319 0.000 1.312 55 A HN 0.654 nan 8.150 nan 0.000 0.414 56 V N 1.111 121.127 119.914 0.169 0.000 2.555 56 V HA 0.645 4.767 4.120 0.002 0.000 0.302 56 V C -1.088 175.124 176.094 0.197 0.000 1.038 56 V CA -0.432 61.946 62.300 0.129 0.000 0.887 56 V CB 1.464 33.314 31.823 0.046 0.000 0.991 56 V HN 0.826 nan 8.190 nan 0.000 0.434 57 L N 4.442 125.775 121.223 0.184 0.000 2.529 57 L HA 0.619 4.960 4.340 0.002 0.000 0.260 57 L C -0.387 176.603 176.870 0.201 0.000 0.997 57 L CA 0.378 55.367 54.840 0.248 0.000 0.885 57 L CB 1.599 43.841 42.059 0.305 0.000 1.185 57 L HN 0.652 nan 8.230 nan 0.000 0.442 58 S N 1.919 117.725 115.700 0.176 0.000 2.608 58 S HA 0.695 5.166 4.470 0.002 0.000 0.291 58 S C 1.167 175.839 174.600 0.120 0.000 1.146 58 S CA 0.073 58.350 58.200 0.128 0.000 1.043 58 S CB 1.568 64.828 63.200 0.100 0.000 1.037 58 S HN 0.817 nan 8.310 nan 0.000 0.520 59 G N 2.377 111.232 108.800 0.091 0.000 2.712 59 G HA2 0.173 4.135 3.960 0.002 0.000 0.212 59 G HA3 0.173 4.135 3.960 0.002 0.000 0.212 59 G C 0.477 175.416 174.900 0.066 0.000 1.142 59 G CA 0.048 45.192 45.100 0.073 0.000 0.789 59 G HN 0.610 nan 8.290 nan 0.000 0.535 60 R N -0.527 120.013 120.500 0.066 0.000 2.854 60 R HA 0.502 4.843 4.340 0.002 0.000 0.271 60 R C -1.857 174.479 176.300 0.059 0.000 0.996 60 R CA -0.789 55.344 56.100 0.054 0.000 0.961 60 R CB 1.763 32.087 30.300 0.039 0.000 1.182 60 R HN -0.012 nan 8.270 nan 0.000 0.479 61 D N 0.686 121.115 120.400 0.048 0.000 2.649 61 D HA 0.374 5.016 4.640 0.002 0.000 0.249 61 D C -1.427 174.886 176.300 0.022 0.000 1.112 61 D CA -0.180 53.849 54.000 0.049 0.000 0.850 61 D CB 1.774 42.613 40.800 0.066 0.000 1.399 61 D HN 0.540 nan 8.370 nan 0.000 0.503 62 S N 2.378 118.087 115.700 0.015 0.000 2.579 62 S HA 0.600 5.071 4.470 0.002 0.000 0.272 62 S C -2.431 172.168 174.600 -0.001 0.000 1.141 62 S CA -0.958 57.241 58.200 -0.001 0.000 0.843 62 S CB 2.543 65.738 63.200 -0.008 0.000 1.122 62 S HN 0.241 nan 8.310 nan 0.000 0.468 63 P HA 0.126 nan 4.420 nan 0.000 0.225 63 P C 1.399 178.691 177.300 -0.012 0.000 1.156 63 P CA 0.490 63.584 63.100 -0.009 0.000 0.787 63 P CB -0.096 31.601 31.700 -0.005 0.000 0.802 64 I N -0.417 120.158 120.570 0.009 0.000 2.202 64 I HA -0.217 3.954 4.170 0.002 0.000 0.242 64 I C 2.462 178.611 176.117 0.054 0.000 1.091 64 I CA 1.008 62.334 61.300 0.044 0.000 1.368 64 I CB -0.758 37.288 38.000 0.078 0.000 1.058 64 I HN -0.088 nan 8.210 nan 0.000 0.410 65 L N 1.077 122.340 121.223 0.066 0.000 2.056 65 L HA -0.140 4.201 4.340 0.002 0.000 0.207 65 L C 2.575 179.362 176.870 -0.138 0.000 1.078 65 L CA 1.725 56.595 54.840 0.050 0.000 0.749 65 L CB -0.628 41.476 42.059 0.075 0.000 0.901 65 L HN 0.077 nan 8.230 nan 0.000 0.433 66 R N -0.827 119.595 120.500 -0.131 0.000 2.120 66 R HA -0.170 4.171 4.340 0.002 0.000 0.234 66 R C 2.303 178.488 176.300 -0.192 0.000 1.123 66 R CA 1.208 57.184 56.100 -0.207 0.000 0.975 66 R CB -0.408 29.824 30.300 -0.112 0.000 0.866 66 R HN 0.256 nan 8.270 nan 0.000 0.446 67 R N 1.343 121.761 120.500 -0.136 0.000 2.090 67 R HA -0.077 4.264 4.340 0.002 0.000 0.228 67 R C 2.082 178.264 176.300 -0.197 0.000 1.110 67 R CA 1.419 57.445 56.100 -0.125 0.000 0.973 67 R CB -0.284 29.973 30.300 -0.073 0.000 0.869 67 R HN -0.057 nan 8.270 nan 0.000 0.440 68 R N 0.683 121.006 120.500 -0.295 0.000 2.073 68 R HA 0.061 4.402 4.340 0.002 0.000 0.234 68 R C 2.088 178.132 176.300 -0.427 0.000 1.134 68 R CA 1.913 57.717 56.100 -0.494 0.000 0.952 68 R CB -0.813 28.828 30.300 -1.099 0.000 0.850 68 R HN 0.400 nan 8.270 nan 0.000 0.433 69 I N 0.475 120.802 120.570 -0.405 0.000 2.151 69 I HA -0.312 3.859 4.170 0.002 0.000 0.243 69 I C 2.292 178.266 176.117 -0.238 0.000 1.080 69 I CA 1.622 62.705 61.300 -0.363 0.000 1.339 69 I CB -0.493 37.177 38.000 -0.551 0.000 1.039 69 I HN 0.352 nan 8.210 nan 0.000 0.409 70 A N 0.183 122.883 122.820 -0.199 0.000 1.902 70 A HA -0.247 4.075 4.320 0.002 0.000 0.217 70 A C 1.942 179.466 177.584 -0.100 0.000 1.181 70 A CA 2.070 54.043 52.037 -0.107 0.000 0.623 70 A CB -0.612 18.341 19.000 -0.078 0.000 0.818 70 A HN 0.335 nan 8.150 nan 0.000 0.443 71 D N -0.357 119.963 120.400 -0.133 0.000 2.123 71 D HA -0.116 4.525 4.640 0.002 0.000 0.196 71 D C 1.549 177.784 176.300 -0.108 0.000 0.992 71 D CA 0.938 54.869 54.000 -0.115 0.000 0.833 71 D CB -0.186 40.531 40.800 -0.139 0.000 0.954 71 D HN 0.252 nan 8.370 nan 0.000 0.455 72 L N -0.575 120.562 121.223 -0.143 0.000 2.376 72 L HA 0.171 4.513 4.340 0.002 0.000 0.219 72 L C 1.689 178.513 176.870 -0.077 0.000 1.133 72 L CA 1.018 55.783 54.840 -0.126 0.000 0.816 72 L CB -0.872 41.077 42.059 -0.185 0.000 0.933 72 L HN 0.221 nan 8.230 nan 0.000 0.449 73 G N -0.100 108.663 108.800 -0.061 0.000 2.160 73 G HA2 -0.277 3.684 3.960 0.002 0.000 0.244 73 G HA3 -0.277 3.684 3.960 0.002 0.000 0.244 73 G C 0.345 175.248 174.900 0.005 0.000 1.022 73 G CA 0.048 45.135 45.100 -0.022 0.000 0.741 73 G HN 0.301 nan 8.290 nan 0.000 0.508 74 I N -0.081 120.490 120.570 0.003 0.000 2.352 74 I HA 0.255 4.426 4.170 0.002 0.000 0.290 74 I C 1.371 177.595 176.117 0.177 0.000 1.036 74 I CA -0.222 61.118 61.300 0.067 0.000 1.336 74 I CB 1.266 39.282 38.000 0.026 0.000 1.407 74 I HN 0.077 nan 8.210 nan 0.000 0.497 75 K N 5.351 125.849 120.400 0.162 0.000 2.335 75 K HA 0.283 4.604 4.320 0.002 0.000 0.195 75 K C -0.116 176.490 176.600 0.008 0.000 1.058 75 K CA 0.351 56.721 56.287 0.138 0.000 0.988 75 K CB 0.350 32.870 32.500 0.033 0.000 0.880 75 K HN 0.450 nan 8.250 nan 0.000 0.513 76 L N 2.357 123.604 121.223 0.039 0.000 2.264 76 L HA 0.430 4.771 4.340 0.002 0.000 0.289 76 L C -0.638 176.202 176.870 -0.050 0.000 1.044 76 L CA -0.826 53.929 54.840 -0.141 0.000 0.807 76 L CB 0.351 42.406 42.059 -0.006 0.000 1.192 76 L HN 0.017 nan 8.230 nan 0.000 0.425 77 F N 1.274 121.038 119.950 -0.310 0.000 2.878 77 F HA 0.641 5.169 4.527 0.002 0.000 0.322 77 F C -1.902 173.592 175.800 -0.510 0.000 1.154 77 F CA -1.722 56.100 58.000 -0.298 0.000 0.896 77 F CB 1.002 39.945 39.000 -0.096 0.000 1.313 77 F HN 0.093 nan 8.300 nan 0.000 0.451 78 F N 1.850 122.021 119.950 0.368 0.000 2.588 78 F HA 0.684 5.212 4.527 0.002 0.000 0.314 78 F C -1.371 174.577 175.800 0.246 0.000 1.134 78 F CA -0.977 57.170 58.000 0.245 0.000 0.961 78 F CB 2.073 41.152 39.000 0.131 0.000 1.239 78 F HN 0.368 nan 8.300 nan 0.000 0.448 79 L N 1.228 122.713 121.223 0.437 0.000 2.319 79 L HA 0.747 5.088 4.340 0.002 0.000 0.267 79 L C 0.804 177.779 176.870 0.175 0.000 1.011 79 L CA -0.388 54.605 54.840 0.256 0.000 0.818 79 L CB 1.595 43.775 42.059 0.202 0.000 1.316 79 L HN 0.791 nan 8.230 nan 0.000 0.432 80 G N 0.376 109.248 108.800 0.121 0.000 2.166 80 G HA2 -0.245 3.716 3.960 0.002 0.000 0.260 80 G HA3 -0.245 3.716 3.960 0.002 0.000 0.260 80 G C 0.342 175.283 174.900 0.069 0.000 0.986 80 G CA 0.044 45.194 45.100 0.082 0.000 0.683 80 G HN 0.364 nan 8.290 nan 0.000 0.527 81 K N 0.368 120.821 120.400 0.089 0.000 2.285 81 K HA 0.476 4.797 4.320 0.002 0.000 0.286 81 K C 1.404 178.031 176.600 0.046 0.000 1.072 81 K CA -0.442 55.880 56.287 0.058 0.000 0.913 81 K CB 1.050 33.600 32.500 0.082 0.000 1.067 81 K HN 0.274 nan 8.250 nan 0.000 0.479 82 L N 1.376 122.613 121.223 0.023 0.000 2.513 82 L HA 0.090 4.432 4.340 0.002 0.000 0.222 82 L C 0.210 177.078 176.870 -0.003 0.000 1.096 82 L CA 0.534 55.383 54.840 0.015 0.000 0.857 82 L CB 0.234 42.302 42.059 0.014 0.000 1.026 82 L HN 0.463 nan 8.230 nan 0.000 0.469 83 E N 0.989 121.184 120.200 -0.009 0.000 1.986 83 E HA 0.099 4.450 4.350 0.002 0.000 0.264 83 E C 0.326 176.910 176.600 -0.026 0.000 1.023 83 E CA -0.181 56.208 56.400 -0.020 0.000 0.834 83 E CB 0.733 30.423 29.700 -0.017 0.000 1.111 83 E HN 0.143 nan 8.360 nan 0.000 0.417 84 K N 2.088 122.455 120.400 -0.056 0.000 2.400 84 K HA -0.063 4.258 4.320 0.002 0.000 0.194 84 K C 1.513 178.034 176.600 -0.131 0.000 1.033 84 K CA 0.225 56.459 56.287 -0.088 0.000 1.021 84 K CB 0.425 32.825 32.500 -0.166 0.000 0.808 84 K HN 0.427 nan 8.250 nan 0.000 0.505 85 E N 1.477 121.618 120.200 -0.099 0.000 2.000 85 E HA -0.208 4.143 4.350 0.002 0.000 0.199 85 E C 1.810 178.430 176.600 0.034 0.000 1.011 85 E CA 2.480 58.833 56.400 -0.078 0.000 0.836 85 E CB -0.057 29.683 29.700 0.068 0.000 0.778 85 E HN 0.288 nan 8.360 nan 0.000 0.462 86 T N -0.495 114.153 114.554 0.157 0.000 2.685 86 T HA -0.243 4.109 4.350 0.002 0.000 0.268 86 T C 1.985 176.777 174.700 0.153 0.000 1.034 86 T CA 1.806 64.031 62.100 0.209 0.000 1.149 86 T CB -0.761 68.153 68.868 0.078 0.000 0.860 86 T HN 0.317 nan 8.240 nan 0.000 0.449 87 A N 0.652 123.515 122.820 0.072 0.000 1.908 87 A HA -0.063 4.258 4.320 0.002 0.000 0.218 87 A C 2.850 180.584 177.584 0.250 0.000 1.181 87 A CA 1.616 53.758 52.037 0.175 0.000 0.627 87 A CB -1.476 17.632 19.000 0.180 0.000 0.818 87 A HN 0.719 nan 8.150 nan 0.000 0.445 88 C N -1.773 117.540 119.300 0.021 0.000 2.429 88 C HA -0.060 4.401 4.460 0.002 0.000 0.277 88 C C 2.441 177.402 174.990 -0.049 0.000 1.262 88 C CA 0.852 59.814 59.018 -0.094 0.000 1.733 88 C CB -1.690 25.816 27.740 -0.390 0.000 2.010 88 C HN 0.625 nan 8.230 nan 0.000 0.483 89 F N 1.307 121.331 119.950 0.123 0.000 2.134 89 F HA -0.114 4.414 4.527 0.001 0.000 0.299 89 F C 2.240 178.129 175.800 0.148 0.000 1.097 89 F CA 1.601 59.671 58.000 0.118 0.000 1.264 89 F CB -0.910 38.132 39.000 0.071 0.000 1.001 89 F HN 0.245 nan 8.300 nan 0.000 0.479 90 D N 0.156 120.770 120.400 0.357 0.000 2.097 90 D HA -0.105 4.537 4.640 0.002 0.000 0.195 90 D C 1.421 177.896 176.300 0.292 0.000 0.989 90 D CA 0.774 54.970 54.000 0.326 0.000 0.827 90 D CB -0.475 40.579 40.800 0.423 0.000 0.966 90 D HN -0.045 nan 8.370 nan 0.000 0.456 94 Q N 0.447 120.233 119.800 -0.024 0.000 2.234 94 Q HA -0.017 4.324 4.340 0.002 0.000 0.206 94 Q C 1.604 177.498 176.000 -0.178 0.000 0.980 94 Q CA 1.663 57.416 55.803 -0.084 0.000 0.869 94 Q CB 0.069 28.751 28.738 -0.092 0.000 0.912 94 Q HN 0.424 nan 8.270 nan 0.000 0.436 95 A N 0.075 122.708 122.820 -0.311 0.000 2.218 95 A HA 0.296 4.618 4.320 0.002 0.000 0.209 95 A C 1.264 178.681 177.584 -0.278 0.000 1.168 95 A CA 0.591 52.343 52.037 -0.476 0.000 0.804 95 A CB -0.156 18.114 19.000 -1.217 0.000 0.834 95 A HN 0.384 nan 8.150 nan 0.000 0.482 96 G N -0.770 107.932 108.800 -0.163 0.000 2.351 96 G HA2 0.059 4.021 3.960 0.002 0.000 0.297 96 G HA3 0.059 4.021 3.960 0.002 0.000 0.297 96 G C -0.141 174.720 174.900 -0.065 0.000 1.054 96 G CA 0.672 45.722 45.100 -0.083 0.000 1.123 96 G HN 1.701 nan 8.290 nan 0.000 0.512 97 V N -0.478 119.410 119.914 -0.043 0.000 3.232 97 V HA 0.943 5.064 4.120 0.002 0.000 0.303 97 V C 0.373 176.516 176.094 0.083 0.000 1.311 97 V CA 0.525 62.836 62.300 0.019 0.000 1.061 97 V CB 2.274 34.109 31.823 0.020 0.000 1.085 97 V HN 1.349 nan 8.190 nan 0.000 0.447 98 T N 0.960 115.579 114.554 0.109 0.000 2.936 98 T HA 0.713 5.065 4.350 0.002 0.000 0.282 98 T C 1.150 175.949 174.700 0.164 0.000 1.003 98 T CA 0.044 62.222 62.100 0.130 0.000 1.005 98 T CB 1.523 70.451 68.868 0.100 0.000 1.097 98 T HN 1.623 nan 8.240 nan 0.000 0.532 99 A N -0.031 122.892 122.820 0.173 0.000 2.076 99 A HA -0.044 4.278 4.320 0.002 0.000 0.220 99 A C 2.129 179.787 177.584 0.124 0.000 1.160 99 A CA 1.743 53.875 52.037 0.157 0.000 0.653 99 A CB -1.037 18.074 19.000 0.185 0.000 0.801 99 A HN 0.918 nan 8.150 nan 0.000 0.455 100 E N 0.178 120.446 120.200 0.113 0.000 2.208 100 E HA -0.104 4.247 4.350 0.002 0.000 0.193 100 E C 1.660 178.317 176.600 0.095 0.000 0.988 100 E CA 1.198 57.651 56.400 0.089 0.000 0.828 100 E CB -0.125 29.620 29.700 0.074 0.000 0.763 100 E HN 0.782 nan 8.360 nan 0.000 0.478 101 Q N -0.475 119.398 119.800 0.121 0.000 2.198 101 Q HA 0.148 4.489 4.340 0.002 0.000 0.209 101 Q C -0.163 175.948 176.000 0.184 0.000 0.848 101 Q CA 0.312 56.195 55.803 0.133 0.000 0.974 101 Q CB 1.008 29.820 28.738 0.123 0.000 1.115 101 Q HN 0.071 nan 8.270 nan 0.000 0.494 102 T N -2.042 112.622 114.554 0.183 0.000 2.841 102 T HA 0.769 5.120 4.350 0.002 0.000 0.283 102 T C -0.737 174.028 174.700 0.109 0.000 1.000 102 T CA -0.672 61.534 62.100 0.177 0.000 0.977 102 T CB 1.987 71.014 68.868 0.266 0.000 0.979 102 T HN 0.135 nan 8.240 nan 0.000 0.446 103 A N 2.732 125.600 122.820 0.081 0.000 2.311 103 A HA 0.819 5.140 4.320 0.002 0.000 0.334 103 A C -1.506 176.178 177.584 0.167 0.000 1.139 103 A CA -0.915 51.222 52.037 0.167 0.000 0.830 103 A CB 1.087 20.245 19.000 0.263 0.000 1.234 103 A HN 1.039 nan 8.150 nan 0.000 0.483 104 Y N 0.470 120.867 120.300 0.162 0.000 2.396 104 Y HA 0.584 5.135 4.550 0.002 0.000 0.332 104 Y C -1.117 174.971 175.900 0.312 0.000 1.034 104 Y CA -0.733 57.457 58.100 0.151 0.000 1.057 104 Y CB 1.557 40.097 38.460 0.134 0.000 1.220 104 Y HN 0.736 nan 8.280 nan 0.000 0.440 105 I N 6.266 126.599 120.570 -0.394 0.000 2.389 105 I HA 0.834 5.005 4.170 0.002 0.000 0.288 105 I C -0.382 175.580 176.117 -0.259 0.000 0.999 105 I CA -0.178 61.062 61.300 -0.101 0.000 1.129 105 I CB 0.786 38.687 38.000 -0.164 0.000 1.288 105 I HN 0.795 nan 8.210 nan 0.000 0.444 106 G N 4.617 113.562 108.800 0.242 0.000 3.105 106 G HA2 0.398 4.359 3.960 0.002 0.000 0.277 106 G HA3 0.398 4.359 3.960 0.002 0.000 0.277 106 G C -0.517 174.558 174.900 0.291 0.000 1.375 106 G CA 0.086 45.349 45.100 0.272 0.000 0.962 106 G HN 0.649 nan 8.290 nan 0.000 0.541 107 D N -2.082 118.455 120.400 0.229 0.000 2.116 107 D HA 0.096 4.738 4.640 0.002 0.000 0.347 107 D C -0.672 175.704 176.300 0.127 0.000 1.045 107 D CA 0.126 54.215 54.000 0.149 0.000 0.885 107 D CB 0.974 41.818 40.800 0.072 0.000 1.654 107 D HN 0.271 nan 8.370 nan 0.000 0.533 108 D N -0.352 120.127 120.400 0.132 0.000 2.614 108 D HA 0.347 4.988 4.640 0.002 0.000 0.264 108 D C 0.928 177.321 176.300 0.155 0.000 1.092 108 D CA -0.321 53.759 54.000 0.132 0.000 1.071 108 D CB 2.288 43.148 40.800 0.100 0.000 1.443 108 D HN -0.218 nan 8.370 nan 0.000 0.528 109 S N -0.610 115.219 115.700 0.215 0.000 2.413 109 S HA -0.163 4.309 4.470 0.002 0.000 0.237 109 S C 2.003 176.634 174.600 0.051 0.000 1.044 109 S CA 1.432 59.736 58.200 0.173 0.000 1.024 109 S CB -0.271 63.013 63.200 0.141 0.000 0.829 109 S HN 0.455 nan 8.310 nan 0.000 0.475 110 V N 2.101 122.031 119.914 0.027 0.000 2.594 110 V HA -0.159 3.963 4.120 0.002 0.000 0.253 110 V C 1.702 177.731 176.094 -0.107 0.000 1.069 110 V CA 1.586 63.874 62.300 -0.019 0.000 1.082 110 V CB -0.609 31.219 31.823 0.008 0.000 0.680 110 V HN 0.427 nan 8.190 nan 0.000 0.469 111 D N -0.263 120.035 120.400 -0.171 0.000 2.347 111 D HA 0.070 4.712 4.640 0.002 0.000 0.213 111 D C 2.093 177.835 176.300 -0.929 0.000 0.985 111 D CA 0.341 54.044 54.000 -0.496 0.000 0.879 111 D CB 0.219 40.759 40.800 -0.434 0.000 0.919 111 D HN 0.362 nan 8.370 nan 0.000 0.526 112 L N 1.569 122.570 121.223 -0.371 0.000 1.990 112 L HA -0.152 4.189 4.340 0.002 0.000 0.213 112 L C -0.364 176.434 176.870 -0.120 0.000 1.072 112 L CA 1.558 56.358 54.840 -0.066 0.000 0.755 112 L CB -1.633 40.482 42.059 0.093 0.000 0.889 112 L HN 0.079 nan 8.230 nan 0.000 0.432 113 P HA -0.097 nan 4.420 nan 0.000 0.226 113 P C 1.160 178.304 177.300 -0.260 0.000 1.153 113 P CA 1.484 64.504 63.100 -0.135 0.000 0.777 113 P CB 0.111 31.757 31.700 -0.090 0.000 0.794 114 A N -0.520 121.996 122.820 -0.506 0.000 1.929 114 A HA -0.056 4.265 4.320 0.002 0.000 0.216 114 A C 2.127 179.375 177.584 -0.561 0.000 1.176 114 A CA 0.761 52.325 52.037 -0.789 0.000 0.628 114 A CB -1.608 16.427 19.000 -1.608 0.000 0.816 114 A HN 0.069 nan 8.150 nan 0.000 0.444 115 F N 0.295 120.058 119.950 -0.312 0.000 2.046 115 F HA -0.233 4.296 4.527 0.002 0.000 0.297 115 F C 2.958 178.699 175.800 -0.098 0.000 1.123 115 F CA 0.750 58.683 58.000 -0.111 0.000 1.199 115 F CB -0.323 38.667 39.000 -0.016 0.000 0.972 115 F HN 0.300 nan 8.300 nan 0.000 0.474 116 A N 0.175 123.068 122.820 0.122 0.000 1.948 116 A HA -0.205 4.116 4.320 0.002 0.000 0.220 116 A C 2.274 179.870 177.584 0.020 0.000 1.177 116 A CA 1.950 54.028 52.037 0.068 0.000 0.636 116 A CB -1.186 17.851 19.000 0.062 0.000 0.815 116 A HN 0.384 nan 8.150 nan 0.000 0.449 117 A N -1.526 121.232 122.820 -0.104 0.000 1.968 117 A HA 0.097 4.418 4.320 0.002 0.000 0.217 117 A C 1.219 178.681 177.584 -0.204 0.000 1.169 117 A CA 0.989 52.864 52.037 -0.270 0.000 0.638 117 A CB -0.758 17.781 19.000 -0.768 0.000 0.812 117 A HN 0.530 nan 8.150 nan 0.000 0.446 118 C N -0.753 118.473 119.300 -0.122 0.000 2.401 118 C HA 0.546 5.008 4.460 0.002 0.000 0.365 118 C C 2.219 177.236 174.990 0.045 0.000 1.250 118 C CA -0.541 58.468 59.018 -0.015 0.000 2.131 118 C CB 0.489 28.261 27.740 0.052 0.000 2.445 118 C HN 0.622 nan 8.230 nan 0.000 0.550 119 G N 2.665 111.501 108.800 0.061 0.000 2.639 119 G HA2 -0.071 3.890 3.960 0.002 0.000 0.216 119 G HA3 -0.071 3.890 3.960 0.002 0.000 0.216 119 G C 0.513 175.426 174.900 0.023 0.000 1.267 119 G CA 0.989 46.120 45.100 0.051 0.000 0.801 119 G HN 0.700 nan 8.290 nan 0.000 0.592 120 T N 0.234 114.803 114.554 0.025 0.000 2.875 120 T HA 0.542 4.893 4.350 0.002 0.000 0.284 120 T C -0.131 174.553 174.700 -0.028 0.000 0.995 120 T CA -0.011 62.050 62.100 -0.064 0.000 1.060 120 T CB 1.603 70.432 68.868 -0.065 0.000 0.967 120 T HN 0.541 nan 8.240 nan 0.000 0.476 121 S N 1.732 117.314 115.700 -0.197 0.000 2.541 121 S HA 0.818 5.290 4.470 0.002 0.000 0.280 121 S C -1.344 173.061 174.600 -0.324 0.000 1.112 121 S CA -0.909 57.267 58.200 -0.039 0.000 0.925 121 S CB 0.911 64.130 63.200 0.032 0.000 1.067 121 S HN 0.441 nan 8.310 nan 0.000 0.479 122 F N 0.681 120.635 119.950 0.007 0.000 2.561 122 F HA 0.853 5.382 4.527 0.003 0.000 0.321 122 F C 0.376 176.148 175.800 -0.047 0.000 1.065 122 F CA -0.713 57.262 58.000 -0.042 0.000 0.934 122 F CB 2.295 41.285 39.000 -0.016 0.000 1.215 122 F HN 0.972 nan 8.300 nan 0.000 0.471 123 A N 1.303 124.175 122.820 0.088 0.000 2.365 123 A HA 0.795 5.116 4.320 0.002 0.000 0.318 123 A C -0.662 176.933 177.584 0.019 0.000 1.091 123 A CA -0.837 51.228 52.037 0.046 0.000 0.763 123 A CB 1.093 20.044 19.000 -0.082 0.000 1.248 123 A HN 0.809 nan 8.150 nan 0.000 0.442 124 V N -0.028 119.897 119.914 0.017 0.000 3.185 124 V HA 0.533 4.655 4.120 0.002 0.000 0.305 124 V C 1.507 177.533 176.094 -0.114 0.000 1.090 124 V CA 0.301 62.580 62.300 -0.034 0.000 1.107 124 V CB 0.318 32.132 31.823 -0.015 0.000 1.061 124 V HN 1.528 nan 8.190 nan 0.000 0.480 125 A N 1.585 124.295 122.820 -0.184 0.000 1.978 125 A HA -0.162 4.159 4.320 0.002 0.000 0.220 125 A C 1.541 178.877 177.584 -0.413 0.000 1.170 125 A CA 1.800 53.644 52.037 -0.322 0.000 0.636 125 A CB -0.866 17.877 19.000 -0.429 0.000 0.810 125 A HN 1.114 nan 8.150 nan 0.000 0.448 126 D N -0.188 119.971 120.400 -0.402 0.000 2.325 126 D HA 0.384 5.026 4.640 0.002 0.000 0.225 126 D C 0.607 176.820 176.300 -0.145 0.000 1.096 126 D CA 0.433 54.273 54.000 -0.267 0.000 0.844 126 D CB -0.674 40.047 40.800 -0.131 0.000 0.925 126 D HN 0.384 nan 8.370 nan 0.000 0.513 127 A N 2.132 124.872 122.820 -0.134 0.000 2.445 127 A HA 0.383 4.705 4.320 0.002 0.000 0.242 127 A C -1.925 175.550 177.584 -0.182 0.000 1.075 127 A CA -0.927 51.045 52.037 -0.107 0.000 0.777 127 A CB -0.090 18.878 19.000 -0.055 0.000 1.013 127 A HN 0.096 nan 8.150 nan 0.000 0.493 128 P HA 0.043 nan 4.420 nan 0.000 0.271 128 P C 0.728 177.734 177.300 -0.490 0.000 1.233 128 P CA -0.373 62.438 63.100 -0.482 0.000 0.789 128 P CB 0.524 31.676 31.700 -0.914 0.000 0.951 129 I N 1.181 121.500 120.570 -0.418 0.000 2.248 129 I HA -0.274 3.898 4.170 0.002 0.000 0.248 129 I C 2.104 178.135 176.117 -0.143 0.000 1.107 129 I CA 1.690 62.863 61.300 -0.213 0.000 1.373 129 I CB -1.343 36.609 38.000 -0.080 0.000 1.055 129 I HN 0.396 nan 8.210 nan 0.000 0.418 130 Y N -2.711 117.598 120.300 0.015 0.000 2.578 130 Y HA 0.200 4.751 4.550 0.002 0.000 0.297 130 Y C 1.938 177.870 175.900 0.053 0.000 1.176 130 Y CA 0.156 58.272 58.100 0.027 0.000 1.315 130 Y CB -1.220 37.260 38.460 0.033 0.000 1.031 130 Y HN -0.070 nan 8.280 nan 0.000 0.524 131 V N 0.172 120.074 119.914 -0.020 0.000 2.795 131 V HA -0.059 4.062 4.120 0.002 0.000 0.243 131 V C 2.103 178.168 176.094 -0.048 0.000 1.069 131 V CA 0.847 63.215 62.300 0.114 0.000 1.089 131 V CB -0.066 31.847 31.823 0.150 0.000 0.756 131 V HN 0.209 nan 8.190 nan 0.000 0.471 132 K N 0.730 121.066 120.400 -0.106 0.000 2.097 132 K HA -0.136 4.185 4.320 0.002 0.000 0.206 132 K C 1.828 178.346 176.600 -0.137 0.000 1.049 132 K CA 1.501 57.702 56.287 -0.144 0.000 0.933 132 K CB -0.184 32.234 32.500 -0.137 0.000 0.717 132 K HN 0.386 nan 8.250 nan 0.000 0.442 133 N N 0.391 119.045 118.700 -0.077 0.000 2.459 133 N HA -0.084 4.657 4.740 0.002 0.000 0.181 133 N C 0.901 176.370 175.510 -0.069 0.000 1.046 133 N CA 0.811 53.828 53.050 -0.055 0.000 0.904 133 N CB 0.204 38.691 38.487 -0.001 0.000 0.964 133 N HN 0.133 nan 8.380 nan 0.000 0.444 134 A N 0.170 122.933 122.820 -0.095 0.000 2.500 134 A HA 0.311 4.633 4.320 0.002 0.000 0.267 134 A C 0.739 178.131 177.584 -0.321 0.000 1.290 134 A CA -0.371 51.600 52.037 -0.109 0.000 0.928 134 A CB -0.066 18.964 19.000 0.049 0.000 1.066 134 A HN 0.045 nan 8.150 nan 0.000 0.516 135 V N -4.435 115.232 119.914 -0.412 0.000 3.204 135 V HA 0.540 4.661 4.120 0.002 0.000 0.316 135 V C 0.222 176.130 176.094 -0.311 0.000 1.160 135 V CA -0.533 61.456 62.300 -0.518 0.000 1.044 135 V CB 1.227 32.650 31.823 -0.667 0.000 1.136 135 V HN 0.114 nan 8.190 nan 0.000 0.455 136 D N -0.635 119.570 120.400 -0.326 0.000 2.277 136 D HA 0.134 4.775 4.640 0.002 0.000 0.209 136 D C -0.020 176.156 176.300 -0.207 0.000 0.970 136 D CA 1.490 55.336 54.000 -0.257 0.000 0.874 136 D CB 0.323 40.943 40.800 -0.300 0.000 0.982 136 D HN 0.840 nan 8.370 nan 0.000 0.504 137 H N -0.024 118.804 119.070 -0.403 0.000 3.017 137 H HA 0.347 4.904 4.556 0.002 0.000 0.340 137 H C -1.480 173.798 175.328 -0.085 0.000 1.014 137 H CA -0.486 55.422 56.048 -0.235 0.000 1.341 137 H CB 1.216 30.833 29.762 -0.243 0.000 1.739 137 H HN -0.360 nan 8.280 nan 0.000 0.506 138 V N 7.087 126.672 119.914 -0.548 0.000 2.432 138 V HA 0.178 4.300 4.120 0.002 0.000 0.271 138 V C 0.407 176.188 176.094 -0.521 0.000 1.046 138 V CA -0.425 61.644 62.300 -0.385 0.000 0.945 138 V CB 0.500 32.156 31.823 -0.278 0.000 0.992 138 V HN 0.630 nan 8.190 nan 0.000 0.471 139 L N 3.979 125.079 121.223 -0.205 0.000 2.466 139 L HA 0.263 4.604 4.340 0.002 0.000 0.257 139 L C 1.551 178.370 176.870 -0.085 0.000 1.189 139 L CA 0.206 55.007 54.840 -0.067 0.000 0.813 139 L CB 1.031 43.111 42.059 0.035 0.000 1.118 139 L HN 0.793 nan 8.230 nan 0.000 0.471 140 S N -2.389 113.300 115.700 -0.020 0.000 2.503 140 S HA 0.060 4.532 4.470 0.002 0.000 0.217 140 S C 0.706 175.325 174.600 0.031 0.000 0.999 140 S CA -0.265 57.928 58.200 -0.012 0.000 0.914 140 S CB -0.100 63.110 63.200 0.016 0.000 0.782 140 S HN 0.643 nan 8.310 nan 0.000 0.520 141 T N 3.157 117.727 114.554 0.026 0.000 2.856 141 T HA 0.298 4.649 4.350 0.002 0.000 0.292 141 T C -0.111 174.642 174.700 0.089 0.000 0.980 141 T CA -0.359 61.783 62.100 0.070 0.000 1.091 141 T CB 0.465 69.334 68.868 0.001 0.000 0.936 141 T HN 0.364 nan 8.240 nan 0.000 0.503 142 H N 0.737 119.792 119.070 -0.025 0.000 2.671 142 H HA 0.261 4.818 4.556 0.002 0.000 0.372 142 H C 1.231 176.553 175.328 -0.011 0.000 1.227 142 H CA -0.528 55.510 56.048 -0.016 0.000 1.426 142 H CB 0.504 30.260 29.762 -0.010 0.000 1.480 142 H HN 0.803 nan 8.280 nan 0.000 0.611 143 G N -0.551 108.310 108.800 0.101 0.000 2.353 143 G HA2 0.227 4.188 3.960 0.002 0.000 0.239 143 G HA3 0.227 4.188 3.960 0.002 0.000 0.239 143 G C 1.012 175.956 174.900 0.073 0.000 1.295 143 G CA 0.226 45.364 45.100 0.063 0.000 0.884 143 G HN 0.905 nan 8.290 nan 0.000 0.537 144 G N 1.733 110.569 108.800 0.060 0.000 2.184 144 G HA2 -0.264 3.697 3.960 0.002 0.000 0.264 144 G HA3 -0.264 3.697 3.960 0.002 0.000 0.264 144 G C 1.095 176.068 174.900 0.122 0.000 0.975 144 G CA 0.750 45.893 45.100 0.072 0.000 0.642 144 G HN 0.692 nan 8.290 nan 0.000 0.536 145 K N 0.101 120.546 120.400 0.075 0.000 2.399 145 K HA 0.447 4.768 4.320 0.002 0.000 0.204 145 K C 1.450 177.922 176.600 -0.213 0.000 1.023 145 K CA 0.514 56.828 56.287 0.045 0.000 1.127 145 K CB 0.555 33.081 32.500 0.043 0.000 0.856 145 K HN 1.438 nan 8.250 nan 0.000 0.514 146 G N 0.935 109.585 108.800 -0.249 0.000 2.145 146 G HA2 -0.234 3.728 3.960 0.002 0.000 0.176 146 G HA3 -0.234 3.728 3.960 0.002 0.000 0.176 146 G C 0.867 175.688 174.900 -0.132 0.000 1.013 146 G CA 0.154 45.048 45.100 -0.344 0.000 0.689 146 G HN 0.293 nan 8.290 nan 0.000 0.506 147 A N -0.406 122.384 122.820 -0.049 0.000 2.015 147 A HA 0.315 4.636 4.320 0.002 0.000 0.219 147 A C 1.857 179.401 177.584 -0.067 0.000 1.163 147 A CA 2.031 54.043 52.037 -0.041 0.000 0.646 147 A CB -0.327 18.666 19.000 -0.012 0.000 0.806 147 A HN 1.213 nan 8.150 nan 0.000 0.448 148 F N 0.403 120.270 119.950 -0.138 0.000 2.163 148 F HA -0.104 4.425 4.527 0.003 0.000 0.297 148 F C 2.306 177.992 175.800 -0.189 0.000 1.094 148 F CA 1.834 59.736 58.000 -0.163 0.000 1.290 148 F CB 0.010 38.943 39.000 -0.112 0.000 1.017 148 F HN 0.209 nan 8.300 nan 0.000 0.483 149 R N 1.702 122.279 120.500 0.129 0.000 2.120 149 R HA -0.127 4.214 4.340 0.002 0.000 0.234 149 R C 1.026 177.220 176.300 -0.178 0.000 1.123 149 R CA 1.115 57.213 56.100 -0.004 0.000 0.975 149 R CB -0.790 29.470 30.300 -0.066 0.000 0.866 149 R HN 0.526 nan 8.270 nan 0.000 0.446 156 L N 1.327 122.621 121.223 0.118 0.000 2.017 156 L HA -0.206 4.135 4.340 0.002 0.000 0.208 156 L C 2.555 179.503 176.870 0.131 0.000 1.073 156 L CA 2.072 57.009 54.840 0.162 0.000 0.745 156 L CB -0.597 41.644 42.059 0.303 0.000 0.894 156 L HN 0.381 nan 8.230 nan 0.000 0.432 157 Q N 0.851 120.766 119.800 0.192 0.000 2.029 157 Q HA -0.234 4.107 4.340 0.002 0.000 0.209 157 Q C 2.075 178.108 176.000 0.056 0.000 0.999 157 Q CA 2.509 58.384 55.803 0.120 0.000 0.857 157 Q CB -0.426 28.416 28.738 0.174 0.000 0.926 157 Q HN 0.430 nan 8.270 nan 0.000 0.415 158 A N -0.336 122.517 122.820 0.055 0.000 2.225 158 A HA -0.136 4.185 4.320 0.002 0.000 0.215 158 A C 1.229 178.831 177.584 0.030 0.000 1.164 158 A CA 1.331 53.388 52.037 0.035 0.000 0.710 158 A CB -0.249 18.771 19.000 0.032 0.000 0.780 158 A HN 0.581 nan 8.150 nan 0.000 0.473 159 Q N -1.502 118.318 119.800 0.035 0.000 2.157 159 Q HA 0.317 4.658 4.340 0.002 0.000 0.229 159 Q C 0.805 176.814 176.000 0.015 0.000 0.827 159 Q CA 0.090 55.910 55.803 0.029 0.000 1.055 159 Q CB 0.442 29.204 28.738 0.040 0.000 1.157 159 Q HN 0.722 nan 8.270 nan 0.000 0.482 160 G N 2.028 110.830 108.800 0.005 0.000 2.233 160 G HA2 -0.334 3.627 3.960 0.002 0.000 0.270 160 G HA3 -0.334 3.627 3.960 0.002 0.000 0.270 160 G C 0.427 175.308 174.900 -0.033 0.000 1.011 160 G CA 0.761 45.851 45.100 -0.015 0.000 0.762 160 G HN 0.317 nan 8.290 nan 0.000 0.511 161 K N 0.188 120.571 120.400 -0.030 0.000 2.593 161 K HA 0.274 4.596 4.320 0.002 0.000 0.208 161 K C 1.923 178.443 176.600 -0.133 0.000 1.051 161 K CA 0.500 56.760 56.287 -0.046 0.000 1.111 161 K CB 0.491 32.996 32.500 0.008 0.000 0.849 161 K HN 0.385 nan 8.250 nan 0.000 0.479 162 S N -0.579 114.962 115.700 -0.265 0.000 2.522 162 S HA -0.125 4.346 4.470 0.002 0.000 0.227 162 S C 1.908 176.037 174.600 -0.785 0.000 0.986 162 S CA 0.823 58.562 58.200 -0.769 0.000 0.929 162 S CB -0.165 62.604 63.200 -0.719 0.000 0.769 162 S HN 0.275 nan 8.310 nan 0.000 0.529 163 S N 1.877 117.365 115.700 -0.354 0.000 2.440 163 S HA -0.090 4.381 4.470 0.002 0.000 0.238 163 S C 1.707 176.221 174.600 -0.142 0.000 1.010 163 S CA 1.001 59.071 58.200 -0.217 0.000 0.972 163 S CB -1.102 62.033 63.200 -0.108 0.000 0.774 163 S HN 0.429 nan 8.310 nan 0.000 0.501 164 V N 1.280 121.117 119.914 -0.127 0.000 2.469 164 V HA -0.119 4.002 4.120 0.002 0.000 0.251 164 V C 2.155 178.406 176.094 0.262 0.000 1.064 164 V CA 2.070 64.409 62.300 0.065 0.000 1.066 164 V CB -1.261 30.626 31.823 0.108 0.000 0.667 164 V HN 0.832 nan 8.190 nan 0.000 0.461 165 F N -1.519 118.517 119.950 0.143 0.000 2.746 165 F HA 0.451 4.979 4.527 0.002 0.000 0.313 165 F C 1.416 177.250 175.800 0.056 0.000 1.095 165 F CA -0.188 57.881 58.000 0.115 0.000 1.224 165 F CB -0.487 38.560 39.000 0.079 0.000 1.060 165 F HN -0.026 nan 8.300 nan 0.000 0.584 166 D N 0.839 121.130 120.400 -0.181 0.000 2.183 166 D HA 0.037 4.678 4.640 0.002 0.000 0.203 166 D C 0.743 177.044 176.300 0.001 0.000 0.969 166 D CA 1.732 55.672 54.000 -0.100 0.000 0.842 166 D CB 0.228 40.881 40.800 -0.245 0.000 0.957 166 D HN 0.326 nan 8.370 nan 0.000 0.484 167 T N -2.178 112.386 114.554 0.018 0.000 2.853 167 T HA 0.514 4.865 4.350 0.002 0.000 0.311 167 T C 0.603 175.358 174.700 0.091 0.000 1.307 167 T CA -0.086 62.039 62.100 0.041 0.000 1.019 167 T CB 1.456 70.332 68.868 0.013 0.000 1.264 167 T HN -0.145 nan 8.240 nan 0.000 0.497 168 A N 2.063 124.930 122.820 0.077 0.000 1.881 168 A HA -0.215 4.107 4.320 0.002 0.000 0.219 168 A C 2.087 179.745 177.584 0.123 0.000 1.215 168 A CA 2.830 54.931 52.037 0.107 0.000 0.648 168 A CB -1.362 17.677 19.000 0.065 0.000 0.832 168 A HN 0.924 nan 8.150 nan 0.000 0.455 169 Q N -1.208 118.634 119.800 0.070 0.000 2.014 169 Q HA -0.168 4.174 4.340 0.002 0.000 0.207 169 Q C 2.173 178.202 176.000 0.048 0.000 0.993 169 Q CA 2.105 57.937 55.803 0.048 0.000 0.850 169 Q CB -0.622 28.130 28.738 0.023 0.000 0.916 169 Q HN 0.632 nan 8.270 nan 0.000 0.417 170 G N -0.045 108.784 108.800 0.048 0.000 2.421 170 G HA2 -0.299 3.663 3.960 0.002 0.000 0.216 170 G HA3 -0.299 3.663 3.960 0.002 0.000 0.216 170 G C 1.171 176.110 174.900 0.066 0.000 1.171 170 G CA 0.716 45.836 45.100 0.033 0.000 0.775 170 G HN 0.455 nan 8.290 nan 0.000 0.543 171 F N 1.413 121.367 119.950 0.005 0.000 2.069 171 F HA -0.068 4.460 4.527 0.002 0.000 0.298 171 F C 2.540 178.352 175.800 0.020 0.000 1.113 171 F CA 1.381 59.398 58.000 0.028 0.000 1.214 171 F CB -0.458 38.568 39.000 0.042 0.000 0.978 171 F HN 0.052 nan 8.300 nan 0.000 0.474 172 L N 0.321 121.554 121.223 0.017 0.000 1.997 172 L HA -0.340 4.001 4.340 0.002 0.000 0.216 172 L C 2.489 179.265 176.870 -0.157 0.000 1.074 172 L CA 2.089 56.882 54.840 -0.079 0.000 0.763 172 L CB -0.873 41.209 42.059 0.038 0.000 0.890 172 L HN 0.138 nan 8.230 nan 0.000 0.434 173 K N -0.626 119.716 120.400 -0.097 0.000 2.160 173 K HA -0.149 4.172 4.320 0.002 0.000 0.206 173 K C 1.677 178.201 176.600 -0.126 0.000 1.047 173 K CA 1.601 57.836 56.287 -0.087 0.000 0.930 173 K CB -0.170 32.299 32.500 -0.052 0.000 0.720 173 K HN 0.180 nan 8.250 nan 0.000 0.450 174 S N 0.350 115.929 115.700 -0.201 0.000 2.568 174 S HA 0.046 4.518 4.470 0.002 0.000 0.232 174 S C 1.153 175.563 174.600 -0.318 0.000 0.975 174 S CA -0.240 57.838 58.200 -0.203 0.000 0.949 174 S CB 0.756 63.864 63.200 -0.153 0.000 0.829 174 S HN 0.094 nan 8.310 nan 0.000 0.479 175 V N 2.209 121.881 119.914 -0.403 0.000 2.794 175 V HA -0.195 3.927 4.120 0.002 0.000 0.260 175 V C 2.008 177.976 176.094 -0.210 0.000 1.103 175 V CA 1.685 63.730 62.300 -0.427 0.000 1.125 175 V CB -0.387 31.266 31.823 -0.283 0.000 0.702 175 V HN 0.392 nan 8.190 nan 0.000 0.494 176 K N 0.694 121.004 120.400 -0.150 0.000 2.103 176 K HA 0.013 4.334 4.320 0.002 0.000 0.204 176 K C 1.253 177.811 176.600 -0.070 0.000 1.052 176 K CA 1.122 57.357 56.287 -0.087 0.000 0.945 176 K CB -0.111 32.349 32.500 -0.067 0.000 0.722 176 K HN 0.713 nan 8.250 nan 0.000 0.443 180 Q N 0.000 119.794 119.800 -0.011 0.000 2.315 180 Q HA 0.000 4.341 4.340 0.002 0.000 0.214 180 Q CA 0.000 55.780 55.803 -0.039 0.000 1.022 180 Q CB 0.000 28.720 28.738 -0.029 0.000 1.108 180 Q HN 0.000 nan 8.270 nan 0.000 0.481