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 1lhw_1_A DATA FIRST_RESID 13 DATA SEQUENCE PPAVHLSNGP GQEPIAVMTF DLTKITKTSS SFEVRTWDPE GVIFYGDTNP DATA SEQUENCE KDDWFMLGLR DGRPEIQLHN HWAQLTVGAG PRLDDGRWHQ VEVKMEGDSV DATA SEQUENCE LLEVDGEEVL RLRQVSGPXX XKRHPIMRIA LGGLLFPASN LRLPLVPALD DATA SEQUENCE GcLRRDSWLD KQAEISASAP TSLRScD 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 13 P HA 0.000 nan 4.420 nan 0.000 0.216 13 P C 0.000 177.250 177.300 -0.083 0.000 1.155 13 P CA 0.000 63.041 63.100 -0.099 0.000 0.800 13 P CB 0.000 31.628 31.700 -0.121 0.000 0.726 14 P HA 0.551 nan 4.420 nan 0.000 0.276 14 P C -1.213 176.083 177.300 -0.007 0.000 1.243 14 P CA -0.138 62.954 63.100 -0.013 0.000 0.768 14 P CB 0.838 32.540 31.700 0.004 0.000 0.856 15 A N 2.801 125.635 122.820 0.023 0.000 2.340 15 A HA 0.611 4.932 4.320 0.002 0.000 0.331 15 A C -0.684 176.938 177.584 0.062 0.000 1.140 15 A CA -0.749 51.331 52.037 0.072 0.000 0.801 15 A CB 1.757 20.868 19.000 0.186 0.000 1.234 15 A HN 0.494 nan 8.150 nan 0.000 0.469 16 V N 2.661 122.623 119.914 0.081 0.000 2.769 16 V HA 0.422 4.543 4.120 0.002 0.000 0.312 16 V C -0.613 175.509 176.094 0.046 0.000 1.061 16 V CA -0.800 61.539 62.300 0.064 0.000 0.931 16 V CB 1.670 33.550 31.823 0.096 0.000 1.010 16 V HN 0.946 nan 8.190 nan 0.000 0.433 17 H N 5.704 124.833 119.070 0.097 0.000 2.803 17 H HA 0.235 4.792 4.556 0.002 0.000 0.330 17 H C 0.778 176.148 175.328 0.069 0.000 1.057 17 H CA 0.476 56.573 56.048 0.081 0.000 1.458 17 H CB 1.652 31.451 29.762 0.061 0.000 1.470 17 H HN 0.600 nan 8.280 nan 0.000 0.560 18 L N 2.260 123.597 121.223 0.190 0.000 2.554 18 L HA -0.029 4.312 4.340 0.002 0.000 0.226 18 L C 0.510 177.438 176.870 0.096 0.000 1.137 18 L CA 0.414 55.328 54.840 0.123 0.000 0.863 18 L CB 0.110 42.232 42.059 0.106 0.000 0.985 18 L HN 0.440 nan 8.230 nan 0.000 0.451 19 S N -1.590 114.175 115.700 0.108 0.000 2.570 19 S HA 0.591 5.062 4.470 0.002 0.000 0.286 19 S C -0.715 173.901 174.600 0.028 0.000 1.099 19 S CA -0.966 57.266 58.200 0.053 0.000 0.913 19 S CB 2.401 65.626 63.200 0.042 0.000 1.085 19 S HN -0.042 nan 8.310 nan 0.000 0.480 20 N N 0.029 118.732 118.700 0.004 0.000 2.235 20 N HA 0.679 5.420 4.740 0.002 0.000 0.293 20 N C 0.756 176.253 175.510 -0.022 0.000 1.083 20 N CA 0.463 53.504 53.050 -0.015 0.000 0.801 20 N CB 1.665 40.149 38.487 -0.004 0.000 1.559 20 N HN 1.164 nan 8.380 nan 0.000 0.472 21 G N 2.687 111.469 108.800 -0.031 0.000 2.652 21 G HA2 -0.298 3.663 3.960 0.002 0.000 0.318 21 G HA3 -0.298 3.663 3.960 0.002 0.000 0.318 21 G C -1.505 173.382 174.900 -0.022 0.000 1.295 21 G CA 0.258 45.342 45.100 -0.026 0.000 0.999 21 G HN 0.582 nan 8.290 nan 0.000 0.548 22 P HA 0.217 nan 4.420 nan 0.000 0.231 22 P C 1.136 178.427 177.300 -0.014 0.000 1.158 22 P CA 1.769 64.860 63.100 -0.016 0.000 0.763 22 P CB -0.321 31.370 31.700 -0.016 0.000 0.805 23 G N 0.496 109.287 108.800 -0.014 0.000 2.323 23 G HA2 -0.318 3.643 3.960 0.002 0.000 0.292 23 G HA3 -0.318 3.643 3.960 0.002 0.000 0.292 23 G C 0.613 175.501 174.900 -0.020 0.000 1.040 23 G CA 0.241 45.334 45.100 -0.012 0.000 0.942 23 G HN 0.385 nan 8.290 nan 0.000 0.506 24 Q N -0.675 119.109 119.800 -0.027 0.000 2.352 24 Q HA 0.181 4.522 4.340 0.002 0.000 0.212 24 Q C 1.093 177.062 176.000 -0.052 0.000 0.888 24 Q CA 1.065 56.846 55.803 -0.036 0.000 0.934 24 Q CB 0.504 29.223 28.738 -0.032 0.000 1.093 24 Q HN 0.925 nan 8.270 nan 0.000 0.523 25 E N 0.055 120.225 120.200 -0.050 0.000 2.429 25 E HA 0.482 4.833 4.350 0.002 0.000 0.276 25 E C -2.933 173.632 176.600 -0.058 0.000 0.953 25 E CA -2.579 53.781 56.400 -0.066 0.000 0.787 25 E CB 1.342 31.007 29.700 -0.058 0.000 1.307 25 E HN -0.265 nan 8.360 nan 0.000 0.458 26 P HA 0.088 nan 4.420 nan 0.000 0.269 26 P C 0.609 177.888 177.300 -0.036 0.000 1.215 26 P CA -0.213 62.855 63.100 -0.055 0.000 0.780 26 P CB 0.457 32.115 31.700 -0.071 0.000 0.898 27 I N -1.184 119.373 120.570 -0.022 0.000 3.059 27 I HA 0.410 4.581 4.170 0.002 0.000 0.270 27 I C 0.516 176.620 176.117 -0.022 0.000 1.238 27 I CA 0.417 61.712 61.300 -0.008 0.000 1.478 27 I CB -0.028 37.983 38.000 0.020 0.000 1.097 27 I HN 0.163 nan 8.210 nan 0.000 0.455 28 A N 0.428 123.220 122.820 -0.046 0.000 2.605 28 A HA 0.744 5.065 4.320 0.002 0.000 0.294 28 A C -1.262 176.268 177.584 -0.090 0.000 1.062 28 A CA -0.441 51.558 52.037 -0.064 0.000 0.682 28 A CB 1.734 20.694 19.000 -0.068 0.000 1.278 28 A HN -0.045 nan 8.150 nan 0.000 0.410 29 V N 1.926 121.789 119.914 -0.086 0.000 2.577 29 V HA 0.620 4.741 4.120 0.002 0.000 0.303 29 V C -0.377 175.656 176.094 -0.101 0.000 1.042 29 V CA -0.165 62.086 62.300 -0.080 0.000 0.872 29 V CB 1.628 33.422 31.823 -0.049 0.000 0.998 29 V HN 0.910 nan 8.190 nan 0.000 0.423 30 M N 3.078 122.616 119.600 -0.104 0.000 2.456 30 M HA 0.601 5.082 4.480 0.002 0.000 0.324 30 M C -0.477 175.748 176.300 -0.125 0.000 1.124 30 M CA -0.272 54.926 55.300 -0.171 0.000 0.959 30 M CB 2.480 34.982 32.600 -0.164 0.000 1.692 30 M HN 0.561 nan 8.290 nan 0.000 0.444 31 T N 2.439 116.812 114.554 -0.302 0.000 2.829 31 T HA 0.754 5.105 4.350 0.002 0.000 0.280 31 T C -1.155 173.326 174.700 -0.365 0.000 0.999 31 T CA -0.402 61.609 62.100 -0.147 0.000 0.983 31 T CB 0.826 69.647 68.868 -0.078 0.000 0.968 31 T HN 0.291 nan 8.240 nan 0.000 0.446 32 F N 1.056 121.011 119.950 0.007 0.000 2.577 32 F HA 0.404 4.932 4.527 0.001 0.000 0.318 32 F C 0.226 176.041 175.800 0.025 0.000 1.065 32 F CA -1.376 56.634 58.000 0.016 0.000 0.929 32 F CB 1.300 40.309 39.000 0.016 0.000 1.237 32 F HN 0.380 nan 8.300 nan 0.000 0.468 33 D N 2.413 122.939 120.400 0.210 0.000 2.411 33 D HA 0.125 4.766 4.640 0.002 0.000 0.225 33 D C 0.975 177.358 176.300 0.137 0.000 1.156 33 D CA -0.093 53.987 54.000 0.135 0.000 0.874 33 D CB 0.976 41.829 40.800 0.089 0.000 1.034 33 D HN 0.346 nan 8.370 nan 0.000 0.502 34 L N 3.831 125.127 121.223 0.121 0.000 2.043 34 L HA -0.197 4.144 4.340 0.002 0.000 0.212 34 L C 2.659 179.570 176.870 0.068 0.000 1.075 34 L CA 2.097 56.991 54.840 0.089 0.000 0.752 34 L CB -1.296 40.815 42.059 0.087 0.000 0.891 34 L HN 0.653 nan 8.230 nan 0.000 0.432 35 T N -4.388 110.205 114.554 0.066 0.000 3.007 35 T HA -0.159 4.192 4.350 0.002 0.000 0.270 35 T C 1.639 176.367 174.700 0.047 0.000 1.107 35 T CA 1.011 63.141 62.100 0.050 0.000 1.118 35 T CB -0.227 68.668 68.868 0.046 0.000 0.889 35 T HN 0.322 nan 8.240 nan 0.000 0.506 36 K N 0.207 120.643 120.400 0.060 0.000 2.358 36 K HA 0.369 4.690 4.320 0.002 0.000 0.197 36 K C 0.137 176.772 176.600 0.059 0.000 1.025 36 K CA -0.193 56.129 56.287 0.057 0.000 1.104 36 K CB 0.301 32.840 32.500 0.065 0.000 0.855 36 K HN 0.429 nan 8.250 nan 0.000 0.531 37 I N 2.093 122.696 120.570 0.056 0.000 2.533 37 I HA -0.073 4.098 4.170 0.002 0.000 0.284 37 I C 1.395 177.520 176.117 0.014 0.000 1.109 37 I CA 0.358 61.679 61.300 0.035 0.000 1.412 37 I CB 1.174 39.180 38.000 0.010 0.000 1.396 37 I HN 0.186 nan 8.210 nan 0.000 0.543 38 T N 1.432 115.991 114.554 0.008 0.000 2.954 38 T HA 0.130 4.481 4.350 0.002 0.000 0.252 38 T C 0.445 175.135 174.700 -0.016 0.000 0.983 38 T CA -0.302 61.797 62.100 -0.002 0.000 0.941 38 T CB 0.245 69.116 68.868 0.005 0.000 1.141 38 T HN 0.487 nan 8.240 nan 0.000 0.500 39 K N 2.707 123.094 120.400 -0.022 0.000 2.394 39 K HA 0.432 4.753 4.320 0.002 0.000 0.260 39 K C -0.356 176.207 176.600 -0.062 0.000 0.967 39 K CA -0.395 55.869 56.287 -0.038 0.000 0.855 39 K CB 1.347 33.828 32.500 -0.032 0.000 1.101 39 K HN 0.154 nan 8.250 nan 0.000 0.433 40 T N 0.186 114.698 114.554 -0.069 0.000 3.213 40 T HA 0.225 4.576 4.350 0.002 0.000 0.240 40 T C -0.282 174.361 174.700 -0.094 0.000 1.033 40 T CA -0.540 61.505 62.100 -0.091 0.000 1.087 40 T CB -0.419 68.399 68.868 -0.083 0.000 1.119 40 T HN 0.422 nan 8.240 nan 0.000 0.571 41 S N -0.289 115.354 115.700 -0.096 0.000 2.588 41 S HA 0.859 5.330 4.470 0.002 0.000 0.275 41 S C -0.948 173.581 174.600 -0.118 0.000 1.130 41 S CA -0.779 57.365 58.200 -0.093 0.000 0.855 41 S CB 2.112 65.263 63.200 -0.081 0.000 1.116 41 S HN 0.282 nan 8.310 nan 0.000 0.472 42 S N 0.828 116.448 115.700 -0.132 0.000 2.564 42 S HA 0.918 5.389 4.470 0.002 0.000 0.274 42 S C -1.122 173.320 174.600 -0.263 0.000 1.124 42 S CA -0.785 57.267 58.200 -0.247 0.000 0.869 42 S CB 1.822 64.858 63.200 -0.272 0.000 1.105 42 S HN 1.315 nan 8.310 nan 0.000 0.472 43 S N 1.099 116.574 115.700 -0.375 0.000 2.556 43 S HA 0.964 5.435 4.470 0.002 0.000 0.271 43 S C -1.122 173.295 174.600 -0.304 0.000 1.135 43 S CA -0.940 57.049 58.200 -0.351 0.000 0.858 43 S CB 1.476 64.520 63.200 -0.261 0.000 1.114 43 S HN 1.097 nan 8.310 nan 0.000 0.468 44 F N -1.769 118.040 119.950 -0.234 0.000 2.900 44 F HA 0.746 5.274 4.527 0.001 0.000 0.321 44 F C -1.584 174.208 175.800 -0.013 0.000 1.160 44 F CA -1.049 56.855 58.000 -0.159 0.000 0.890 44 F CB 0.650 39.553 39.000 -0.162 0.000 1.334 44 F HN 0.611 nan 8.300 nan 0.000 0.459 45 E N 0.996 121.365 120.200 0.281 0.000 2.212 45 E HA 0.682 5.033 4.350 0.002 0.000 0.268 45 E C -1.686 175.300 176.600 0.644 0.000 0.902 45 E CA -1.317 55.264 56.400 0.301 0.000 0.779 45 E CB 3.145 32.895 29.700 0.084 0.000 1.172 45 E HN 0.608 nan 8.360 nan 0.000 0.409 46 V N 2.555 122.859 119.914 0.649 0.000 2.925 46 V HA 0.609 4.730 4.120 0.002 0.000 0.311 46 V C -1.462 174.751 176.094 0.198 0.000 1.104 46 V CA -0.610 62.004 62.300 0.523 0.000 0.954 46 V CB 2.123 34.235 31.823 0.483 0.000 1.022 46 V HN 0.672 nan 8.190 nan 0.000 0.427 47 R N 2.827 123.182 120.500 -0.242 0.000 2.621 47 R HA 0.759 5.100 4.340 0.002 0.000 0.284 47 R C -1.388 174.668 176.300 -0.406 0.000 0.998 47 R CA -0.030 55.696 56.100 -0.623 0.000 0.895 47 R CB 2.172 31.505 30.300 -1.612 0.000 1.195 47 R HN 0.909 nan 8.270 nan 0.000 0.450 48 T N 1.879 116.195 114.554 -0.396 0.000 2.831 48 T HA 0.316 4.667 4.350 0.002 0.000 0.333 48 T C -1.420 173.046 174.700 -0.391 0.000 1.684 48 T CA -0.483 61.454 62.100 -0.271 0.000 1.049 48 T CB 0.681 69.501 68.868 -0.080 0.000 1.518 48 T HN 0.697 nan 8.240 nan 0.000 0.491 49 W N 1.024 122.313 121.300 -0.019 0.000 3.008 49 W HA 0.374 5.035 4.660 0.002 0.000 0.355 49 W C 0.330 176.851 176.519 0.004 0.000 1.095 49 W CA -0.492 56.849 57.345 -0.007 0.000 1.738 49 W CB 0.689 30.142 29.460 -0.011 0.000 1.091 49 W HN 0.516 nan 8.180 nan 0.000 0.574 50 D N 2.062 122.554 120.400 0.153 0.000 2.295 50 D HA 0.089 4.730 4.640 0.002 0.000 0.248 50 D C -1.195 175.148 176.300 0.073 0.000 1.154 50 D CA -1.980 52.085 54.000 0.109 0.000 0.857 50 D CB 1.877 42.728 40.800 0.085 0.000 1.117 50 D HN -0.056 nan 8.370 nan 0.000 0.468 51 P HA 0.039 nan 4.420 nan 0.000 0.245 51 P C -0.126 177.195 177.300 0.035 0.000 1.206 51 P CA 0.377 63.505 63.100 0.047 0.000 0.781 51 P CB 0.714 32.444 31.700 0.050 0.000 0.994 52 E N -0.429 119.794 120.200 0.037 0.000 2.321 52 E HA 0.551 4.902 4.350 0.002 0.000 0.278 52 E C -1.032 175.587 176.600 0.031 0.000 0.902 52 E CA -0.785 55.633 56.400 0.030 0.000 0.758 52 E CB 1.870 31.586 29.700 0.026 0.000 1.213 52 E HN 0.080 nan 8.360 nan 0.000 0.426 53 G N 0.853 109.669 108.800 0.027 0.000 2.336 53 G HA2 0.193 4.154 3.960 0.002 0.000 0.300 53 G HA3 0.193 4.154 3.960 0.002 0.000 0.300 53 G C -1.595 173.320 174.900 0.025 0.000 1.375 53 G CA -0.597 44.518 45.100 0.026 0.000 0.885 53 G HN 0.402 nan 8.290 nan 0.000 0.599 54 V N 1.266 121.193 119.914 0.021 0.000 2.465 54 V HA 0.377 4.498 4.120 0.002 0.000 0.279 54 V C 1.253 177.377 176.094 0.049 0.000 1.045 54 V CA -0.343 61.970 62.300 0.021 0.000 0.938 54 V CB 1.207 33.034 31.823 0.007 0.000 0.986 54 V HN 0.673 nan 8.190 nan 0.000 0.467 55 I N 3.987 124.594 120.570 0.063 0.000 2.385 55 I HA 0.159 4.330 4.170 0.002 0.000 0.244 55 I C 0.449 176.686 176.117 0.201 0.000 1.089 55 I CA 1.207 62.580 61.300 0.122 0.000 1.410 55 I CB 0.230 38.343 38.000 0.190 0.000 1.117 55 I HN 0.691 nan 8.210 nan 0.000 0.429 56 F N -0.879 119.133 119.950 0.102 0.000 2.668 56 F HA 0.560 5.087 4.527 0.002 0.000 0.309 56 F C -1.306 174.621 175.800 0.212 0.000 1.117 56 F CA -1.509 56.546 58.000 0.091 0.000 0.951 56 F CB 0.927 39.942 39.000 0.024 0.000 1.323 56 F HN -0.110 nan 8.300 nan 0.000 0.451 57 Y N 1.230 121.702 120.300 0.287 0.000 2.499 57 Y HA 0.864 5.416 4.550 0.002 0.000 0.347 57 Y C -0.710 175.397 175.900 0.344 0.000 0.987 57 Y CA -0.854 57.368 58.100 0.202 0.000 1.044 57 Y CB 2.374 40.811 38.460 -0.039 0.000 1.245 57 Y HN 1.099 nan 8.280 nan 0.000 0.461 58 G N 3.272 111.888 108.800 -0.307 0.000 2.696 58 G HA2 0.562 4.523 3.960 0.002 0.000 0.295 58 G HA3 0.562 4.523 3.960 0.002 0.000 0.295 58 G C -2.257 172.434 174.900 -0.348 0.000 1.398 58 G CA -0.664 44.352 45.100 -0.140 0.000 0.920 58 G HN 0.854 nan 8.290 nan 0.000 0.492 59 D N -2.000 118.351 120.400 -0.082 0.000 2.692 59 D HA 0.546 5.187 4.640 0.002 0.000 0.290 59 D C 0.449 176.797 176.300 0.080 0.000 1.281 59 D CA 0.182 54.207 54.000 0.041 0.000 0.804 59 D CB 0.975 41.867 40.800 0.153 0.000 1.331 59 D HN 0.653 nan 8.370 nan 0.000 0.432 60 T N -3.319 111.287 114.554 0.086 0.000 3.041 60 T HA 0.303 4.654 4.350 0.002 0.000 0.276 60 T C 0.050 174.692 174.700 -0.098 0.000 0.948 60 T CA -0.195 61.920 62.100 0.026 0.000 0.885 60 T CB -0.210 68.703 68.868 0.075 0.000 1.175 60 T HN 0.540 nan 8.240 nan 0.000 0.529 61 N N 1.278 119.996 118.700 0.029 0.000 2.905 61 N HA 0.225 4.966 4.740 0.002 0.000 0.255 61 N C -2.795 172.852 175.510 0.229 0.000 1.199 61 N CA -1.264 51.801 53.050 0.026 0.000 0.911 61 N CB 2.344 40.855 38.487 0.040 0.000 1.550 61 N HN -0.156 nan 8.380 nan 0.000 0.599 62 P HA -0.130 nan 4.420 nan 0.000 0.219 62 P C 0.955 178.451 177.300 0.327 0.000 1.146 62 P CA 1.045 64.380 63.100 0.391 0.000 0.808 62 P CB 0.823 32.708 31.700 0.309 0.000 0.779 63 K N 0.077 120.604 120.400 0.211 0.000 2.025 63 K HA -0.129 4.193 4.320 0.002 0.000 0.207 63 K C 0.906 177.624 176.600 0.197 0.000 1.049 63 K CA 1.959 58.331 56.287 0.141 0.000 0.933 63 K CB -0.073 32.490 32.500 0.106 0.000 0.714 63 K HN 0.262 nan 8.250 nan 0.000 0.438 64 D N -1.991 118.571 120.400 0.269 0.000 2.602 64 D HA 0.030 4.671 4.640 0.002 0.000 0.265 64 D C -0.878 175.635 176.300 0.355 0.000 1.454 64 D CA -0.357 53.836 54.000 0.321 0.000 0.795 64 D CB 0.415 41.357 40.800 0.236 0.000 1.140 64 D HN -0.106 nan 8.370 nan 0.000 0.486 65 D N 1.437 122.044 120.400 0.345 0.000 2.472 65 D HA 0.170 4.811 4.640 0.002 0.000 0.248 65 D C -1.279 175.201 176.300 0.299 0.000 1.271 65 D CA -0.525 53.619 54.000 0.239 0.000 0.888 65 D CB 0.326 41.234 40.800 0.180 0.000 1.337 65 D HN 0.281 nan 8.370 nan 0.000 0.526 66 W N 2.481 123.908 121.300 0.211 0.000 3.029 66 W HA 0.749 5.410 4.660 0.002 0.000 0.339 66 W C -1.889 174.722 176.519 0.153 0.000 1.198 66 W CA -1.441 55.965 57.345 0.102 0.000 1.148 66 W CB 0.775 30.355 29.460 0.200 0.000 1.451 66 W HN 0.105 nan 8.180 nan 0.000 0.564 67 F N 3.419 123.436 119.950 0.111 0.000 2.591 67 F HA 0.706 5.235 4.527 0.002 0.000 0.309 67 F C -1.250 174.603 175.800 0.089 0.000 1.098 67 F CA -1.198 56.825 58.000 0.038 0.000 0.937 67 F CB 2.363 41.356 39.000 -0.012 0.000 1.250 67 F HN 0.394 nan 8.300 nan 0.000 0.447 68 M N 7.778 127.169 119.600 -0.349 0.000 2.378 68 M HA 0.541 5.022 4.480 0.002 0.000 0.289 68 M C -2.496 173.436 176.300 -0.613 0.000 1.136 68 M CA -0.959 54.211 55.300 -0.218 0.000 0.917 68 M CB 2.091 34.777 32.600 0.143 0.000 1.669 68 M HN 0.747 nan 8.290 nan 0.000 0.461 69 L N 4.807 125.708 121.223 -0.537 0.000 2.333 69 L HA 1.006 5.348 4.340 0.002 0.000 0.280 69 L C -0.707 176.051 176.870 -0.188 0.000 1.004 69 L CA 0.315 54.910 54.840 -0.408 0.000 0.820 69 L CB 1.799 43.596 42.059 -0.436 0.000 1.247 69 L HN 0.824 nan 8.230 nan 0.000 0.416 70 G N 4.291 113.041 108.800 -0.084 0.000 2.706 70 G HA2 0.537 4.498 3.960 0.002 0.000 0.307 70 G HA3 0.537 4.498 3.960 0.002 0.000 0.307 70 G C -1.932 172.973 174.900 0.009 0.000 1.307 70 G CA -0.840 44.253 45.100 -0.013 0.000 0.790 70 G HN 0.602 nan 8.290 nan 0.000 0.503 71 L N 0.223 121.458 121.223 0.020 0.000 2.346 71 L HA 0.755 5.096 4.340 0.002 0.000 0.274 71 L C -0.087 176.791 176.870 0.013 0.000 1.007 71 L CA -0.862 53.988 54.840 0.017 0.000 0.818 71 L CB 2.289 44.364 42.059 0.025 0.000 1.284 71 L HN 0.516 nan 8.230 nan 0.000 0.424 72 R N 2.489 122.994 120.500 0.009 0.000 2.533 72 R HA 0.202 4.543 4.340 0.002 0.000 0.288 72 R C -1.140 175.166 176.300 0.010 0.000 1.039 72 R CA -0.418 55.689 56.100 0.011 0.000 0.909 72 R CB 1.292 31.598 30.300 0.010 0.000 1.195 72 R HN 0.746 nan 8.270 nan 0.000 0.438 73 D N 3.247 123.656 120.400 0.015 0.000 2.772 73 D HA -0.195 4.447 4.640 0.002 0.000 0.233 73 D C 0.741 177.048 176.300 0.012 0.000 1.143 73 D CA 1.833 55.842 54.000 0.015 0.000 0.700 73 D CB -0.866 39.941 40.800 0.011 0.000 1.076 73 D HN 1.091 nan 8.370 nan 0.000 0.430 74 G N -0.493 108.315 108.800 0.013 0.000 2.245 74 G HA2 -0.392 3.569 3.960 0.002 0.000 0.264 74 G HA3 -0.392 3.569 3.960 0.002 0.000 0.264 74 G C 0.448 175.337 174.900 -0.019 0.000 0.985 74 G CA 0.826 45.928 45.100 0.004 0.000 0.625 74 G HN 0.535 nan 8.290 nan 0.000 0.536 75 R N 0.642 121.133 120.500 -0.015 0.000 2.668 75 R HA 0.522 4.863 4.340 0.002 0.000 0.279 75 R C -2.681 173.609 176.300 -0.016 0.000 0.976 75 R CA -2.163 53.921 56.100 -0.026 0.000 0.978 75 R CB 1.124 31.411 30.300 -0.021 0.000 1.133 75 R HN 0.031 nan 8.270 nan 0.000 0.484 76 P HA -0.053 nan 4.420 nan 0.000 0.266 76 P C -1.124 176.167 177.300 -0.014 0.000 1.195 76 P CA 0.302 63.400 63.100 -0.004 0.000 0.768 76 P CB 0.568 32.270 31.700 0.003 0.000 0.838 77 E N 2.657 122.841 120.200 -0.026 0.000 2.292 77 E HA 0.522 4.873 4.350 0.002 0.000 0.272 77 E C -1.415 175.123 176.600 -0.104 0.000 0.881 77 E CA -0.598 55.775 56.400 -0.045 0.000 0.754 77 E CB 1.210 30.893 29.700 -0.029 0.000 1.201 77 E HN 0.276 nan 8.360 nan 0.000 0.425 78 I N 3.223 123.710 120.570 -0.137 0.000 2.465 78 I HA 0.289 4.460 4.170 0.002 0.000 0.291 78 I C -0.511 175.460 176.117 -0.243 0.000 1.014 78 I CA -0.686 60.437 61.300 -0.295 0.000 1.093 78 I CB 2.039 39.857 38.000 -0.303 0.000 1.267 78 I HN 0.479 nan 8.210 nan 0.000 0.431 79 Q N 5.423 125.048 119.800 -0.292 0.000 2.337 79 Q HA 0.692 5.033 4.340 0.002 0.000 0.266 79 Q C -1.530 174.247 176.000 -0.371 0.000 1.023 79 Q CA -0.851 54.859 55.803 -0.154 0.000 0.829 79 Q CB 3.360 32.197 28.738 0.165 0.000 1.306 79 Q HN 0.399 nan 8.270 nan 0.000 0.449 80 L N 1.693 122.675 121.223 -0.402 0.000 2.455 80 L HA 0.522 4.863 4.340 0.002 0.000 0.264 80 L C -1.934 174.601 176.870 -0.559 0.000 0.968 80 L CA -0.298 54.272 54.840 -0.450 0.000 0.827 80 L CB 2.137 44.114 42.059 -0.138 0.000 1.317 80 L HN 0.755 nan 8.230 nan 0.000 0.407 81 H N 3.772 122.318 119.070 -0.874 0.000 3.108 81 H HA 0.682 5.239 4.556 0.002 0.000 0.329 81 H C -1.181 173.927 175.328 -0.367 0.000 0.978 81 H CA -0.341 55.311 56.048 -0.661 0.000 1.413 81 H CB 0.832 30.054 29.762 -0.900 0.000 1.670 81 H HN 0.879 nan 8.280 nan 0.000 0.512 82 N N 1.280 119.802 118.700 -0.295 0.000 3.344 82 N HA 0.054 4.795 4.740 0.002 0.000 0.296 82 N C 0.429 175.823 175.510 -0.194 0.000 1.571 82 N CA -0.759 52.243 53.050 -0.080 0.000 0.844 82 N CB 0.323 38.883 38.487 0.121 0.000 1.718 82 N HN 0.491 nan 8.380 nan 0.000 0.589 83 H N -1.233 117.614 119.070 -0.373 0.000 2.421 83 H HA 0.071 4.628 4.556 0.002 0.000 0.298 83 H C 0.306 175.262 175.328 -0.620 0.000 1.087 83 H CA 2.000 57.664 56.048 -0.639 0.000 1.330 83 H CB 0.089 29.198 29.762 -1.089 0.000 1.388 83 H HN 0.567 nan 8.280 nan 0.000 0.526 84 W N -0.436 120.753 121.300 -0.184 0.000 2.872 84 W HA 0.556 5.216 4.660 0.000 0.000 0.266 84 W C 0.310 176.716 176.519 -0.188 0.000 1.276 84 W CA 0.661 57.876 57.345 -0.216 0.000 1.471 84 W CB 0.136 29.541 29.460 -0.092 0.000 1.071 84 W HN 0.255 nan 8.180 nan 0.000 0.619 85 A N 0.589 123.414 122.820 0.007 0.000 2.604 85 A HA 0.645 4.967 4.320 0.002 0.000 0.295 85 A C -1.538 175.939 177.584 -0.178 0.000 1.067 85 A CA -0.536 51.466 52.037 -0.058 0.000 0.683 85 A CB 1.366 20.375 19.000 0.015 0.000 1.281 85 A HN -0.029 nan 8.150 nan 0.000 0.407 86 Q N 0.164 119.863 119.800 -0.168 0.000 2.295 86 Q HA 0.632 4.973 4.340 0.002 0.000 0.259 86 Q C -1.055 174.887 176.000 -0.097 0.000 0.966 86 Q CA -0.265 55.422 55.803 -0.193 0.000 0.763 86 Q CB 2.113 30.722 28.738 -0.214 0.000 1.283 86 Q HN 1.006 nan 8.270 nan 0.000 0.445 87 L N -1.859 119.306 121.223 -0.097 0.000 2.479 87 L HA 0.987 5.328 4.340 0.002 0.000 0.255 87 L C -0.798 176.041 176.870 -0.051 0.000 1.026 87 L CA -0.610 54.196 54.840 -0.058 0.000 0.842 87 L CB 2.347 44.375 42.059 -0.051 0.000 1.444 87 L HN 0.257 nan 8.230 nan 0.000 0.409 88 T N 0.971 115.511 114.554 -0.023 0.000 2.906 88 T HA 0.752 5.104 4.350 0.002 0.000 0.302 88 T C -1.052 173.637 174.700 -0.018 0.000 1.002 88 T CA -0.434 61.659 62.100 -0.011 0.000 0.988 88 T CB 1.385 70.268 68.868 0.024 0.000 0.972 88 T HN 0.550 nan 8.240 nan 0.000 0.447 89 V N 2.226 122.120 119.914 -0.033 0.000 2.686 89 V HA 0.827 4.948 4.120 0.002 0.000 0.306 89 V C 0.437 176.515 176.094 -0.026 0.000 1.065 89 V CA -0.843 61.442 62.300 -0.025 0.000 0.894 89 V CB 2.254 34.062 31.823 -0.026 0.000 1.004 89 V HN 0.965 nan 8.190 nan 0.000 0.424 90 G N 2.307 111.098 108.800 -0.015 0.000 2.389 90 G HA2 0.891 4.853 3.960 0.002 0.000 0.328 90 G HA3 0.891 4.853 3.960 0.002 0.000 0.328 90 G C -0.589 174.304 174.900 -0.012 0.000 1.133 90 G CA 0.035 45.127 45.100 -0.014 0.000 0.891 90 G HN 1.360 nan 8.290 nan 0.000 0.485 91 A N -0.035 122.777 122.820 -0.012 0.000 2.586 91 A HA 1.013 5.334 4.320 0.002 0.000 0.291 91 A C 0.170 177.744 177.584 -0.017 0.000 1.062 91 A CA 0.435 52.465 52.037 -0.011 0.000 0.666 91 A CB 0.962 19.958 19.000 -0.007 0.000 1.281 91 A HN 2.746 nan 8.150 nan 0.000 0.421 92 G N -0.108 108.680 108.800 -0.019 0.000 2.756 92 G HA2 0.207 4.168 3.960 0.002 0.000 0.678 92 G HA3 0.207 4.168 3.960 0.002 0.000 0.678 92 G C -2.655 172.221 174.900 -0.040 0.000 1.349 92 G CA -0.170 44.912 45.100 -0.030 0.000 0.847 92 G HN 1.174 nan 8.290 nan 0.000 0.548 93 P HA 0.392 nan 4.420 nan 0.000 0.276 93 P C -0.062 177.183 177.300 -0.093 0.000 1.261 93 P CA -0.541 62.521 63.100 -0.063 0.000 0.800 93 P CB 0.744 32.404 31.700 -0.067 0.000 1.066 94 R N 0.514 120.969 120.500 -0.075 0.000 2.590 94 R HA 0.187 4.528 4.340 0.002 0.000 0.274 94 R C 0.901 177.096 176.300 -0.175 0.000 1.061 94 R CA -0.075 55.976 56.100 -0.082 0.000 1.081 94 R CB 0.124 30.403 30.300 -0.034 0.000 0.984 94 R HN 0.506 nan 8.270 nan 0.000 0.448 95 L N 1.884 122.989 121.223 -0.196 0.000 2.766 95 L HA 0.071 4.412 4.340 0.002 0.000 0.242 95 L C 0.381 177.171 176.870 -0.134 0.000 1.136 95 L CA 0.003 54.639 54.840 -0.341 0.000 0.933 95 L CB 0.142 42.032 42.059 -0.281 0.000 1.241 95 L HN 0.647 nan 8.230 nan 0.000 0.522 96 D N -0.775 119.570 120.400 -0.092 0.000 3.060 96 D HA -0.032 4.609 4.640 0.002 0.000 0.245 96 D C 0.358 176.560 176.300 -0.165 0.000 1.274 96 D CA -0.226 53.715 54.000 -0.099 0.000 0.864 96 D CB -0.030 40.771 40.800 0.002 0.000 1.073 96 D HN 0.269 nan 8.370 nan 0.000 0.473 97 D N -1.546 118.692 120.400 -0.270 0.000 2.368 97 D HA 0.178 4.819 4.640 0.002 0.000 0.218 97 D C 1.606 177.240 176.300 -1.110 0.000 1.112 97 D CA -0.154 53.623 54.000 -0.372 0.000 0.834 97 D CB -0.183 40.571 40.800 -0.077 0.000 0.953 97 D HN 0.264 nan 8.370 nan 0.000 0.505 98 G N 0.579 108.418 108.800 -1.601 0.000 2.168 98 G HA2 -0.352 3.609 3.960 0.002 0.000 0.263 98 G HA3 -0.352 3.609 3.960 0.002 0.000 0.263 98 G C 0.220 174.625 174.900 -0.826 0.000 0.977 98 G CA 0.141 44.124 45.100 -1.860 0.000 0.659 98 G HN 0.481 nan 8.290 nan 0.000 0.533 99 R N -1.466 118.676 120.500 -0.597 0.000 2.668 99 R HA 0.513 4.854 4.340 0.002 0.000 0.279 99 R C -0.302 175.636 176.300 -0.603 0.000 0.976 99 R CA -0.935 54.869 56.100 -0.492 0.000 0.978 99 R CB 0.935 31.004 30.300 -0.385 0.000 1.133 99 R HN 0.211 nan 8.270 nan 0.000 0.484 100 W N 2.346 123.429 121.300 -0.361 0.000 2.253 100 W HA 0.084 4.745 4.660 0.002 0.000 0.322 100 W C 0.406 176.653 176.519 -0.452 0.000 1.342 100 W CA 0.313 57.493 57.345 -0.275 0.000 1.218 100 W CB 0.538 29.908 29.460 -0.150 0.000 1.205 100 W HN 0.219 nan 8.180 nan 0.000 0.551 101 H N 2.548 121.758 119.070 0.233 0.000 2.589 101 H HA 0.143 4.700 4.556 0.002 0.000 0.351 101 H C -0.675 174.697 175.328 0.072 0.000 1.074 101 H CA -0.941 55.168 56.048 0.103 0.000 1.203 101 H CB 1.882 31.668 29.762 0.039 0.000 1.558 101 H HN 0.387 nan 8.280 nan 0.000 0.522 102 Q N 2.585 122.446 119.800 0.101 0.000 2.286 102 Q HA 0.416 4.757 4.340 0.002 0.000 0.257 102 Q C -1.178 174.735 176.000 -0.145 0.000 0.941 102 Q CA -0.499 55.277 55.803 -0.045 0.000 0.912 102 Q CB 0.750 29.450 28.738 -0.063 0.000 1.192 102 Q HN 0.357 nan 8.270 nan 0.000 0.410 103 V N 4.022 123.694 119.914 -0.403 0.000 2.709 103 V HA 0.432 4.553 4.120 0.002 0.000 0.308 103 V C -0.920 174.836 176.094 -0.564 0.000 1.062 103 V CA -0.747 61.250 62.300 -0.505 0.000 0.901 103 V CB 2.056 33.434 31.823 -0.742 0.000 1.003 103 V HN 0.857 nan 8.190 nan 0.000 0.425 104 E N 2.650 122.684 120.200 -0.276 0.000 2.248 104 E HA 0.713 5.064 4.350 0.002 0.000 0.267 104 E C -1.687 174.888 176.600 -0.042 0.000 0.877 104 E CA -0.672 55.618 56.400 -0.183 0.000 0.759 104 E CB 2.925 32.544 29.700 -0.134 0.000 1.182 104 E HN 0.418 nan 8.360 nan 0.000 0.418 105 V N 3.476 123.407 119.914 0.029 0.000 2.483 105 V HA 0.459 4.580 4.120 0.002 0.000 0.297 105 V C -0.442 175.674 176.094 0.037 0.000 1.027 105 V CA -0.733 61.642 62.300 0.125 0.000 0.855 105 V CB 1.456 33.490 31.823 0.352 0.000 0.995 105 V HN 0.676 nan 8.190 nan 0.000 0.424 106 K N 3.999 124.405 120.400 0.011 0.000 2.533 106 K HA 0.745 5.066 4.320 0.002 0.000 0.272 106 K C -1.533 175.042 176.600 -0.041 0.000 0.985 106 K CA -1.075 55.192 56.287 -0.033 0.000 0.876 106 K CB 2.179 34.654 32.500 -0.043 0.000 1.452 106 K HN 0.328 nan 8.250 nan 0.000 0.439 107 M N 2.037 121.599 119.600 -0.063 0.000 2.157 107 M HA 0.265 4.746 4.480 0.002 0.000 0.354 107 M C -0.930 175.335 176.300 -0.058 0.000 1.170 107 M CA -0.215 55.045 55.300 -0.067 0.000 1.060 107 M CB 0.754 33.303 32.600 -0.085 0.000 1.615 107 M HN 0.824 nan 8.290 nan 0.000 0.460 108 E N 1.953 122.120 120.200 -0.054 0.000 2.402 108 E HA 0.539 4.890 4.350 0.002 0.000 0.244 108 E C 0.422 176.987 176.600 -0.058 0.000 0.945 108 E CA 0.335 56.705 56.400 -0.050 0.000 0.774 108 E CB 0.490 30.167 29.700 -0.038 0.000 1.296 108 E HN 0.881 nan 8.360 nan 0.000 0.414 109 G N 4.680 113.441 108.800 -0.066 0.000 2.561 109 G HA2 -0.395 3.566 3.960 0.002 0.000 0.289 109 G HA3 -0.395 3.566 3.960 0.002 0.000 0.289 109 G C 0.533 175.369 174.900 -0.107 0.000 1.169 109 G CA 0.451 45.505 45.100 -0.077 0.000 0.980 109 G HN 0.704 nan 8.290 nan 0.000 0.550 110 D N 0.789 121.120 120.400 -0.116 0.000 2.325 110 D HA 0.407 5.048 4.640 0.002 0.000 0.225 110 D C 0.959 177.184 176.300 -0.125 0.000 1.096 110 D CA 0.881 54.784 54.000 -0.162 0.000 0.844 110 D CB 0.123 40.815 40.800 -0.180 0.000 0.925 110 D HN 0.474 nan 8.370 nan 0.000 0.513 111 S N -0.805 114.844 115.700 -0.084 0.000 2.621 111 S HA 0.607 5.078 4.470 0.002 0.000 0.302 111 S C -0.498 174.083 174.600 -0.032 0.000 1.093 111 S CA -0.855 57.315 58.200 -0.050 0.000 1.017 111 S CB 2.349 65.528 63.200 -0.035 0.000 1.077 111 S HN 0.010 nan 8.310 nan 0.000 0.517 112 V N 2.593 122.510 119.914 0.004 0.000 2.417 112 V HA 0.473 4.594 4.120 0.002 0.000 0.291 112 V C -0.803 175.319 176.094 0.047 0.000 1.024 112 V CA -0.620 61.701 62.300 0.035 0.000 0.861 112 V CB 1.295 33.187 31.823 0.115 0.000 0.985 112 V HN 0.666 nan 8.190 nan 0.000 0.436 113 L N 6.460 127.703 121.223 0.035 0.000 2.322 113 L HA 0.715 5.056 4.340 0.002 0.000 0.281 113 L C -0.943 175.958 176.870 0.052 0.000 1.014 113 L CA -0.362 54.496 54.840 0.030 0.000 0.815 113 L CB 1.550 43.610 42.059 0.002 0.000 1.247 113 L HN 0.613 nan 8.230 nan 0.000 0.421 114 L N 4.650 125.904 121.223 0.052 0.000 2.325 114 L HA 0.574 4.915 4.340 0.002 0.000 0.281 114 L C -0.819 176.060 176.870 0.015 0.000 1.004 114 L CA 0.120 54.994 54.840 0.057 0.000 0.823 114 L CB 1.416 43.522 42.059 0.078 0.000 1.236 114 L HN 0.718 nan 8.230 nan 0.000 0.415 115 E N 3.869 124.064 120.200 -0.009 0.000 2.199 115 E HA 0.619 4.970 4.350 0.002 0.000 0.269 115 E C -1.405 175.166 176.600 -0.048 0.000 0.899 115 E CA -0.833 55.549 56.400 -0.030 0.000 0.772 115 E CB 2.654 32.328 29.700 -0.042 0.000 1.155 115 E HN 0.391 nan 8.360 nan 0.000 0.408 116 V N 3.326 123.218 119.914 -0.037 0.000 2.531 116 V HA 0.115 4.236 4.120 0.002 0.000 0.301 116 V C -0.523 175.563 176.094 -0.012 0.000 1.034 116 V CA -0.743 61.535 62.300 -0.037 0.000 0.865 116 V CB 1.663 33.460 31.823 -0.044 0.000 0.995 116 V HN 0.790 nan 8.190 nan 0.000 0.424 117 D N 4.338 124.742 120.400 0.007 0.000 2.701 117 D HA -0.199 4.442 4.640 0.002 0.000 0.235 117 D C 1.337 177.637 176.300 0.001 0.000 1.155 117 D CA 1.767 55.784 54.000 0.029 0.000 0.649 117 D CB -1.012 39.839 40.800 0.085 0.000 1.050 117 D HN 1.429 nan 8.370 nan 0.000 0.425 118 G N -1.027 107.760 108.800 -0.022 0.000 2.184 118 G HA2 -0.330 3.631 3.960 0.002 0.000 0.264 118 G HA3 -0.330 3.631 3.960 0.002 0.000 0.264 118 G C 0.027 174.915 174.900 -0.022 0.000 0.975 118 G CA 0.542 45.627 45.100 -0.026 0.000 0.642 118 G HN 0.407 nan 8.290 nan 0.000 0.536 119 E N 0.630 120.819 120.200 -0.017 0.000 2.179 119 E HA 0.408 4.759 4.350 0.002 0.000 0.275 119 E C 0.014 176.604 176.600 -0.017 0.000 0.945 119 E CA -0.724 55.668 56.400 -0.015 0.000 0.792 119 E CB 1.614 31.309 29.700 -0.009 0.000 1.125 119 E HN 0.541 nan 8.360 nan 0.000 0.397 120 E N 1.943 122.134 120.200 -0.015 0.000 2.299 120 E HA 0.086 4.437 4.350 0.002 0.000 0.272 120 E C 0.614 177.208 176.600 -0.009 0.000 1.043 120 E CA -0.100 56.293 56.400 -0.012 0.000 0.895 120 E CB 0.554 30.247 29.700 -0.011 0.000 1.011 120 E HN 0.351 nan 8.360 nan 0.000 0.432 121 V N 2.642 122.552 119.914 -0.007 0.000 3.604 121 V HA 0.348 4.469 4.120 0.002 0.000 0.277 121 V C -0.151 175.943 176.094 -0.001 0.000 1.399 121 V CA -0.282 62.014 62.300 -0.007 0.000 1.034 121 V CB 0.313 32.129 31.823 -0.012 0.000 0.824 121 V HN 0.453 nan 8.190 nan 0.000 0.439 122 L N 0.944 122.170 121.223 0.005 0.000 2.549 122 L HA 0.696 5.037 4.340 0.002 0.000 0.259 122 L C -1.010 175.870 176.870 0.017 0.000 0.934 122 L CA -0.647 54.199 54.840 0.010 0.000 0.865 122 L CB 2.201 44.270 42.059 0.016 0.000 1.352 122 L HN 0.304 nan 8.230 nan 0.000 0.410 123 R N 5.065 125.573 120.500 0.012 0.000 2.500 123 R HA 0.644 4.985 4.340 0.002 0.000 0.299 123 R C -1.887 174.419 176.300 0.011 0.000 1.038 123 R CA -0.572 55.535 56.100 0.012 0.000 0.903 123 R CB 1.013 31.313 30.300 0.000 0.000 1.177 123 R HN 0.749 nan 8.270 nan 0.000 0.455 124 L N 5.574 126.810 121.223 0.023 0.000 2.268 124 L HA 0.488 4.829 4.340 0.002 0.000 0.289 124 L C 0.373 177.245 176.870 0.004 0.000 1.064 124 L CA -0.517 54.334 54.840 0.019 0.000 0.824 124 L CB 0.998 43.082 42.059 0.042 0.000 1.202 124 L HN 0.493 nan 8.230 nan 0.000 0.433 125 R N 2.624 123.119 120.500 -0.008 0.000 2.500 125 R HA 0.345 4.687 4.340 0.002 0.000 0.277 125 R C -0.117 176.166 176.300 -0.029 0.000 1.026 125 R CA -0.689 55.397 56.100 -0.023 0.000 1.058 125 R CB 0.849 31.136 30.300 -0.022 0.000 1.078 125 R HN 0.532 nan 8.270 nan 0.000 0.509 126 Q N -0.545 119.222 119.800 -0.054 0.000 2.468 126 Q HA -0.135 4.206 4.340 0.002 0.000 0.289 126 Q C 0.443 176.410 176.000 -0.056 0.000 1.299 126 Q CA 0.669 56.430 55.803 -0.069 0.000 0.838 126 Q CB -1.576 27.142 28.738 -0.034 0.000 1.195 126 Q HN 0.609 nan 8.270 nan 0.000 0.456 127 V N -5.014 114.857 119.914 -0.072 0.000 3.427 127 V HA 0.398 4.519 4.120 0.002 0.000 0.305 127 V C 0.444 176.492 176.094 -0.077 0.000 1.412 127 V CA 0.389 62.686 62.300 -0.005 0.000 1.086 127 V CB 1.355 33.196 31.823 0.031 0.000 0.964 127 V HN 0.194 nan 8.190 nan 0.000 0.439 128 S N -0.415 115.047 115.700 -0.397 0.000 2.627 128 S HA 0.932 5.403 4.470 0.002 0.000 0.283 128 S C 0.005 173.718 174.600 -1.477 0.000 1.127 128 S CA -0.095 57.618 58.200 -0.812 0.000 0.863 128 S CB 1.991 64.933 63.200 -0.430 0.000 1.121 128 S HN 0.824 nan 8.310 nan 0.000 0.479 129 G N 0.591 108.165 108.800 -2.043 0.000 2.727 129 G HA2 0.725 4.686 3.960 0.002 0.000 0.289 129 G HA3 0.725 4.686 3.960 0.002 0.000 0.289 129 G C -3.063 171.590 174.900 -0.411 0.000 1.418 129 G CA -1.044 43.323 45.100 -1.221 0.000 0.818 129 G HN 0.536 nan 8.290 nan 0.000 0.486 135 R N 0.185 120.799 120.500 0.189 0.000 3.218 135 R HA 0.229 4.570 4.340 0.002 0.000 0.043 135 R C -0.788 175.799 176.300 0.478 0.000 0.800 135 R CA 0.738 57.010 56.100 0.287 0.000 2.748 135 R CB 0.545 30.993 30.300 0.247 0.000 1.285 135 R HN 0.222 nan 8.270 nan 0.000 0.496 136 H N 0.013 119.126 119.070 0.072 0.000 2.907 136 H HA 0.399 4.956 4.556 0.002 0.000 0.361 136 H C -2.115 173.254 175.328 0.069 0.000 1.194 136 H CA -2.030 54.057 56.048 0.064 0.000 1.152 136 H CB 2.590 32.393 29.762 0.068 0.000 1.867 136 H HN -0.006 nan 8.280 nan 0.000 0.561 137 P HA 0.150 nan 4.420 nan 0.000 0.255 137 P C -0.229 177.153 177.300 0.136 0.000 1.301 137 P CA 0.699 63.878 63.100 0.132 0.000 0.817 137 P CB 0.336 32.092 31.700 0.094 0.000 1.259 138 I N 0.620 121.287 120.570 0.161 0.000 2.436 138 I HA 0.414 4.585 4.170 0.002 0.000 0.289 138 I C 0.057 176.249 176.117 0.125 0.000 1.010 138 I CA -1.022 60.362 61.300 0.140 0.000 1.098 138 I CB 2.332 40.409 38.000 0.128 0.000 1.266 138 I HN -0.150 nan 8.210 nan 0.000 0.434 139 M N 6.513 126.207 119.600 0.157 0.000 2.294 139 M HA 0.525 5.006 4.480 0.002 0.000 0.335 139 M C -1.112 175.317 176.300 0.215 0.000 1.079 139 M CA -0.433 54.955 55.300 0.146 0.000 0.982 139 M CB 1.530 34.187 32.600 0.096 0.000 1.651 139 M HN 0.530 nan 8.290 nan 0.000 0.437 140 R N 4.877 125.473 120.500 0.161 0.000 2.589 140 R HA 0.720 5.061 4.340 0.002 0.000 0.293 140 R C -1.263 175.130 176.300 0.155 0.000 0.963 140 R CA -0.641 55.560 56.100 0.167 0.000 0.905 140 R CB 1.856 32.240 30.300 0.140 0.000 1.144 140 R HN 0.711 nan 8.270 nan 0.000 0.459 141 I N 1.772 122.420 120.570 0.131 0.000 2.439 141 I HA 0.381 4.553 4.170 0.002 0.000 0.285 141 I C -0.528 175.566 176.117 -0.037 0.000 1.021 141 I CA -0.719 60.594 61.300 0.022 0.000 1.091 141 I CB 2.080 39.974 38.000 -0.177 0.000 1.242 141 I HN 0.620 nan 8.210 nan 0.000 0.439 142 A N 7.852 130.718 122.820 0.076 0.000 2.303 142 A HA 0.796 5.117 4.320 0.002 0.000 0.320 142 A C -0.651 176.930 177.584 -0.005 0.000 1.192 142 A CA -0.508 51.538 52.037 0.014 0.000 0.821 142 A CB 0.816 19.843 19.000 0.045 0.000 1.188 142 A HN 0.694 nan 8.150 nan 0.000 0.492 143 L N 2.109 123.273 121.223 -0.099 0.000 2.292 143 L HA 0.540 4.881 4.340 0.002 0.000 0.284 143 L C 1.394 178.260 176.870 -0.005 0.000 1.065 143 L CA 0.311 55.111 54.840 -0.067 0.000 0.806 143 L CB 1.180 43.159 42.059 -0.135 0.000 1.175 143 L HN 1.184 nan 8.230 nan 0.000 0.431 144 G N 2.236 111.058 108.800 0.036 0.000 2.168 144 G HA2 -0.131 3.830 3.960 0.002 0.000 0.257 144 G HA3 -0.131 3.830 3.960 0.002 0.000 0.257 144 G C 0.311 175.211 174.900 -0.001 0.000 0.997 144 G CA 0.179 45.296 45.100 0.029 0.000 0.708 144 G HN 1.210 nan 8.290 nan 0.000 0.520 145 G N -1.742 107.046 108.800 -0.020 0.000 2.506 145 G HA2 0.648 4.609 3.960 0.002 0.000 0.292 145 G HA3 0.648 4.609 3.960 0.002 0.000 0.292 145 G C -0.748 174.050 174.900 -0.170 0.000 1.425 145 G CA -0.611 44.439 45.100 -0.084 0.000 0.788 145 G HN 0.743 nan 8.290 nan 0.000 0.490 146 L N -0.606 120.421 121.223 -0.327 0.000 2.365 146 L HA 0.574 4.915 4.340 0.002 0.000 0.267 146 L C 0.663 177.057 176.870 -0.793 0.000 1.033 146 L CA -0.913 53.473 54.840 -0.757 0.000 0.802 146 L CB 1.653 43.238 42.059 -0.789 0.000 1.267 146 L HN 0.373 nan 8.230 nan 0.000 0.457 147 L N 1.478 121.919 121.223 -1.304 0.000 2.818 147 L HA 0.354 4.695 4.340 0.002 0.000 0.243 147 L C -0.562 176.040 176.870 -0.447 0.000 1.185 147 L CA -0.004 54.421 54.840 -0.693 0.000 0.988 147 L CB -0.207 41.569 42.059 -0.471 0.000 1.292 147 L HN 0.472 nan 8.230 nan 0.000 0.519 148 F N -3.447 116.236 119.950 -0.444 0.000 2.711 148 F HA 0.692 5.220 4.527 0.001 0.000 0.313 148 F C -2.925 172.709 175.800 -0.277 0.000 1.141 148 F CA -2.662 55.153 58.000 -0.309 0.000 0.941 148 F CB 0.368 39.181 39.000 -0.313 0.000 1.349 148 F HN -0.303 nan 8.300 nan 0.000 0.464 149 P HA 0.158 nan 4.420 nan 0.000 0.267 149 P C 0.243 177.619 177.300 0.127 0.000 1.200 149 P CA 0.339 63.477 63.100 0.064 0.000 0.772 149 P CB 1.211 32.900 31.700 -0.018 0.000 0.855 150 A N 2.558 125.405 122.820 0.045 0.000 2.019 150 A HA -0.171 4.150 4.320 0.002 0.000 0.219 150 A C 2.084 179.679 177.584 0.018 0.000 1.164 150 A CA 1.966 54.030 52.037 0.044 0.000 0.644 150 A CB -1.523 17.480 19.000 0.005 0.000 0.805 150 A HN 0.611 nan 8.150 nan 0.000 0.449 151 S N -0.059 115.629 115.700 -0.020 0.000 2.469 151 S HA -0.141 4.330 4.470 0.002 0.000 0.238 151 S C 1.248 175.784 174.600 -0.107 0.000 0.998 151 S CA 1.310 59.481 58.200 -0.048 0.000 0.957 151 S CB -0.821 62.348 63.200 -0.052 0.000 0.764 151 S HN 0.721 nan 8.310 nan 0.000 0.514 152 N N 0.432 119.009 118.700 -0.204 0.000 2.398 152 N HA 0.270 5.011 4.740 0.002 0.000 0.188 152 N C -0.103 175.129 175.510 -0.465 0.000 1.122 152 N CA -0.141 52.625 53.050 -0.473 0.000 0.866 152 N CB 0.057 37.940 38.487 -1.006 0.000 0.970 152 N HN 0.409 nan 8.380 nan 0.000 0.462 153 L N 0.816 121.960 121.223 -0.131 0.000 2.472 153 L HA 0.115 4.456 4.340 0.002 0.000 0.260 153 L C 1.876 178.839 176.870 0.155 0.000 1.209 153 L CA -0.178 54.698 54.840 0.059 0.000 0.817 153 L CB 0.703 42.847 42.059 0.142 0.000 1.106 153 L HN -0.001 nan 8.230 nan 0.000 0.479 154 R N 0.483 121.204 120.500 0.369 0.000 2.081 154 R HA -0.063 4.278 4.340 0.002 0.000 0.235 154 R C -0.217 176.169 176.300 0.144 0.000 1.131 154 R CA 1.142 57.395 56.100 0.256 0.000 0.960 154 R CB -0.077 30.383 30.300 0.265 0.000 0.856 154 R HN 0.268 nan 8.270 nan 0.000 0.436 155 L N 1.115 122.422 121.223 0.141 0.000 2.427 155 L HA 0.423 4.764 4.340 0.002 0.000 0.264 155 L C -2.713 174.202 176.870 0.076 0.000 0.989 155 L CA -2.554 52.336 54.840 0.085 0.000 0.865 155 L CB 1.779 43.880 42.059 0.070 0.000 1.209 155 L HN -0.217 nan 8.230 nan 0.000 0.430 156 P HA 0.315 nan 4.420 nan 0.000 0.268 156 P C -1.314 176.006 177.300 0.034 0.000 1.208 156 P CA 0.034 63.158 63.100 0.040 0.000 0.777 156 P CB 0.675 32.386 31.700 0.019 0.000 0.875 157 L N -0.092 121.149 121.223 0.029 0.000 2.502 157 L HA 0.632 4.973 4.340 0.002 0.000 0.253 157 L C -1.022 175.856 176.870 0.013 0.000 1.070 157 L CA -1.111 53.742 54.840 0.021 0.000 0.871 157 L CB 0.371 42.445 42.059 0.024 0.000 1.487 157 L HN -0.040 nan 8.230 nan 0.000 0.408 158 V N 2.345 122.265 119.914 0.010 0.000 2.368 158 V HA 0.299 4.420 4.120 0.002 0.000 0.266 158 V C -1.188 174.908 176.094 0.004 0.000 1.045 158 V CA -0.751 61.552 62.300 0.005 0.000 0.899 158 V CB 0.776 32.602 31.823 0.007 0.000 1.006 158 V HN 0.858 nan 8.190 nan 0.000 0.470 159 P HA -0.142 nan 4.420 nan 0.000 0.217 159 P C 0.677 177.977 177.300 -0.000 0.000 1.148 159 P CA 0.957 64.050 63.100 -0.011 0.000 0.828 159 P CB 0.308 31.985 31.700 -0.038 0.000 0.783 160 A N 0.754 123.575 122.820 0.002 0.000 2.561 160 A HA 0.163 4.484 4.320 0.002 0.000 0.251 160 A C 0.003 177.603 177.584 0.027 0.000 1.062 160 A CA 0.157 52.201 52.037 0.012 0.000 0.761 160 A CB -0.924 18.082 19.000 0.010 0.000 0.986 160 A HN 0.246 nan 8.150 nan 0.000 0.510 161 L N 3.101 124.347 121.223 0.038 0.000 2.345 161 L HA 0.402 4.743 4.340 0.002 0.000 0.274 161 L C -0.458 176.454 176.870 0.070 0.000 0.999 161 L CA -0.370 54.502 54.840 0.053 0.000 0.849 161 L CB 1.600 43.694 42.059 0.057 0.000 1.220 161 L HN 0.647 nan 8.230 nan 0.000 0.422 162 D N 3.872 124.317 120.400 0.075 0.000 2.508 162 D HA 0.513 5.154 4.640 0.002 0.000 0.224 162 D C 0.044 176.409 176.300 0.109 0.000 1.171 162 D CA 0.489 54.549 54.000 0.100 0.000 1.006 162 D CB 0.167 41.024 40.800 0.095 0.000 1.073 162 D HN 0.702 nan 8.370 nan 0.000 0.513 163 G N 0.717 109.585 108.800 0.112 0.000 2.721 163 G HA2 0.505 4.466 3.960 0.002 0.000 0.296 163 G HA3 0.505 4.466 3.960 0.002 0.000 0.296 163 G C -1.253 173.685 174.900 0.063 0.000 1.383 163 G CA -0.463 44.671 45.100 0.056 0.000 0.788 163 G HN 0.419 nan 8.290 nan 0.000 0.500 164 c N -0.635 117.959 118.600 -0.010 0.000 2.507 164 c HA 0.804 5.375 4.570 0.002 0.000 0.319 164 c C -0.350 173.897 174.090 0.261 0.000 1.208 164 c CA -0.514 55.850 56.329 0.059 0.000 1.619 164 c CB 0.758 43.266 42.510 -0.004 0.000 2.230 164 c HN 0.753 nan 8.230 nan 0.000 0.492 165 L N 4.178 125.576 121.223 0.291 0.000 2.365 165 L HA 0.872 5.213 4.340 0.002 0.000 0.273 165 L C -0.162 176.872 176.870 0.274 0.000 1.000 165 L CA 0.030 55.068 54.840 0.330 0.000 0.819 165 L CB 0.827 43.010 42.059 0.207 0.000 1.284 165 L HN 0.939 nan 8.230 nan 0.000 0.418 166 R N 2.653 123.284 120.500 0.218 0.000 2.752 166 R HA 0.617 4.958 4.340 0.002 0.000 0.271 166 R C -0.780 175.518 176.300 -0.003 0.000 1.026 166 R CA -0.943 55.168 56.100 0.018 0.000 0.901 166 R CB 0.966 31.122 30.300 -0.240 0.000 1.243 166 R HN 0.530 nan 8.270 nan 0.000 0.463 167 R N 0.510 120.977 120.500 -0.054 0.000 3.502 167 R HA -0.148 4.193 4.340 0.002 0.000 0.266 167 R C -1.006 175.270 176.300 -0.040 0.000 1.077 167 R CA 1.481 57.541 56.100 -0.066 0.000 0.718 167 R CB -1.644 28.582 30.300 -0.123 0.000 1.120 167 R HN 0.837 nan 8.270 nan 0.000 0.457 168 D N -0.114 120.288 120.400 0.003 0.000 2.264 168 D HA 0.228 4.869 4.640 0.002 0.000 0.250 168 D C -0.419 175.725 176.300 -0.260 0.000 1.113 168 D CA -0.298 53.633 54.000 -0.115 0.000 0.871 168 D CB 1.939 42.793 40.800 0.090 0.000 1.167 168 D HN 0.010 nan 8.370 nan 0.000 0.447 169 S N 2.264 117.654 115.700 -0.515 0.000 2.561 169 S HA 0.517 4.988 4.470 0.002 0.000 0.303 169 S C -1.841 172.399 174.600 -0.601 0.000 1.110 169 S CA -0.895 57.090 58.200 -0.358 0.000 1.034 169 S CB 0.384 63.458 63.200 -0.209 0.000 1.010 169 S HN 0.464 nan 8.310 nan 0.000 0.482 170 W N 6.376 127.689 121.300 0.023 0.000 2.424 170 W HA 0.616 5.277 4.660 0.001 0.000 0.318 170 W C 0.388 176.853 176.519 -0.091 0.000 1.016 170 W CA -0.740 56.575 57.345 -0.050 0.000 1.268 170 W CB 0.113 29.583 29.460 0.016 0.000 1.297 170 W HN 0.743 nan 8.180 nan 0.000 0.428 171 L N 1.115 122.310 121.223 -0.047 0.000 6.519 171 L HA -0.363 3.978 4.340 0.002 0.000 0.053 171 L C -0.194 176.689 176.870 0.022 0.000 1.992 171 L CA 0.953 55.727 54.840 -0.110 0.000 1.661 171 L CB -0.724 41.105 42.059 -0.385 0.000 2.744 171 L HN 0.297 nan 8.230 nan 0.000 1.041 172 D N -0.354 120.102 120.400 0.093 0.000 2.391 172 D HA 0.254 4.895 4.640 0.002 0.000 0.245 172 D C 0.239 176.670 176.300 0.218 0.000 1.069 172 D CA -0.550 53.525 54.000 0.124 0.000 0.831 172 D CB 1.955 42.803 40.800 0.080 0.000 1.204 172 D HN 0.266 nan 8.370 nan 0.000 0.503 173 K N 1.393 121.892 120.400 0.164 0.000 2.211 173 K HA -0.174 4.147 4.320 0.002 0.000 0.204 173 K C 1.573 178.230 176.600 0.095 0.000 1.047 173 K CA 1.617 57.986 56.287 0.137 0.000 0.935 173 K CB 0.137 32.688 32.500 0.084 0.000 0.728 173 K HN 0.405 nan 8.250 nan 0.000 0.452 174 Q N -1.205 118.647 119.800 0.087 0.000 2.167 174 Q HA -0.046 4.295 4.340 0.002 0.000 0.202 174 Q C 1.741 177.788 176.000 0.079 0.000 0.970 174 Q CA 1.322 57.163 55.803 0.063 0.000 0.855 174 Q CB -0.055 28.713 28.738 0.051 0.000 0.911 174 Q HN 0.391 nan 8.270 nan 0.000 0.438 175 A N 0.904 123.809 122.820 0.141 0.000 2.218 175 A HA -0.024 4.297 4.320 0.002 0.000 0.209 175 A C 0.650 178.342 177.584 0.180 0.000 1.168 175 A CA -0.122 52.024 52.037 0.182 0.000 0.804 175 A CB 0.002 19.144 19.000 0.237 0.000 0.834 175 A HN 0.222 nan 8.150 nan 0.000 0.482 176 E N 0.274 120.510 120.200 0.060 0.000 2.299 176 E HA 0.261 4.613 4.350 0.002 0.000 0.272 176 E C 0.491 176.953 176.600 -0.229 0.000 1.043 176 E CA -0.197 56.000 56.400 -0.338 0.000 0.895 176 E CB 0.321 29.801 29.700 -0.365 0.000 1.011 176 E HN 0.485 nan 8.360 nan 0.000 0.432 177 I N 2.570 122.981 120.570 -0.266 0.000 2.339 177 I HA -0.069 4.102 4.170 0.002 0.000 0.245 177 I C 0.809 176.837 176.117 -0.148 0.000 1.096 177 I CA 0.447 61.661 61.300 -0.142 0.000 1.408 177 I CB -0.007 37.940 38.000 -0.089 0.000 1.092 177 I HN 0.481 nan 8.210 nan 0.000 0.423 178 S N -0.367 115.206 115.700 -0.211 0.000 2.636 178 S HA 0.796 5.267 4.470 0.002 0.000 0.268 178 S C -1.106 173.379 174.600 -0.191 0.000 1.159 178 S CA -0.602 57.503 58.200 -0.158 0.000 0.815 178 S CB 2.100 65.241 63.200 -0.099 0.000 1.130 178 S HN 0.193 nan 8.310 nan 0.000 0.471 179 A N 0.667 123.409 122.820 -0.130 0.000 2.488 179 A HA 0.887 5.208 4.320 0.002 0.000 0.298 179 A C -0.561 176.978 177.584 -0.075 0.000 1.044 179 A CA -0.606 51.361 52.037 -0.117 0.000 0.693 179 A CB 1.701 20.636 19.000 -0.109 0.000 1.272 179 A HN 1.018 nan 8.150 nan 0.000 0.402 180 S N -0.294 115.365 115.700 -0.067 0.000 2.634 180 S HA 0.933 5.404 4.470 0.002 0.000 0.296 180 S C -0.526 174.048 174.600 -0.043 0.000 1.104 180 S CA -0.036 58.136 58.200 -0.048 0.000 0.920 180 S CB 1.961 65.135 63.200 -0.043 0.000 1.111 180 S HN 2.007 nan 8.310 nan 0.000 0.493 181 A N 1.756 124.558 122.820 -0.031 0.000 2.466 181 A HA 0.665 4.987 4.320 0.002 0.000 0.284 181 A C -2.563 175.010 177.584 -0.019 0.000 1.049 181 A CA -1.188 50.835 52.037 -0.024 0.000 0.760 181 A CB 0.629 19.620 19.000 -0.014 0.000 1.274 181 A HN 0.543 nan 8.150 nan 0.000 0.412 182 P HA -0.083 nan 4.420 nan 0.000 0.216 182 P C 0.835 178.128 177.300 -0.012 0.000 1.150 182 P CA 2.364 65.453 63.100 -0.019 0.000 0.843 182 P CB 0.202 31.889 31.700 -0.022 0.000 0.787 183 T N -5.809 108.741 114.554 -0.008 0.000 2.812 183 T HA 0.482 4.833 4.350 0.002 0.000 0.294 183 T C -0.388 174.315 174.700 0.005 0.000 1.159 183 T CA -0.728 61.371 62.100 -0.002 0.000 1.008 183 T CB 1.210 70.078 68.868 -0.001 0.000 1.289 183 T HN -0.048 nan 8.240 nan 0.000 0.514 184 S N 0.902 116.608 115.700 0.010 0.000 2.562 184 S HA 0.361 4.832 4.470 0.002 0.000 0.281 184 S C 0.324 174.942 174.600 0.029 0.000 1.333 184 S CA -0.865 57.345 58.200 0.017 0.000 1.052 184 S CB -0.546 62.665 63.200 0.019 0.000 0.884 184 S HN 0.706 nan 8.310 nan 0.000 0.506 185 L N 3.251 124.496 121.223 0.037 0.000 2.477 185 L HA 0.221 4.562 4.340 0.002 0.000 0.272 185 L C 1.121 178.039 176.870 0.079 0.000 1.157 185 L CA -0.086 54.789 54.840 0.057 0.000 0.889 185 L CB -0.004 42.088 42.059 0.056 0.000 1.158 185 L HN 0.653 nan 8.230 nan 0.000 0.473 186 R N 2.175 122.742 120.500 0.112 0.000 2.347 186 R HA 0.164 4.506 4.340 0.002 0.000 0.304 186 R C 0.120 176.559 176.300 0.232 0.000 1.072 186 R CA -0.241 55.958 56.100 0.165 0.000 0.980 186 R CB 1.222 31.617 30.300 0.158 0.000 0.986 186 R HN 0.563 nan 8.270 nan 0.000 0.448 187 S N 1.492 117.302 115.700 0.183 0.000 2.545 187 S HA 0.044 4.515 4.470 0.002 0.000 0.275 187 S C 0.811 175.470 174.600 0.098 0.000 1.299 187 S CA -0.823 57.448 58.200 0.119 0.000 1.048 187 S CB 0.635 63.886 63.200 0.084 0.000 0.938 187 S HN 0.742 nan 8.310 nan 0.000 0.496 188 c N 3.941 122.483 118.600 -0.096 0.000 2.524 188 c HA 0.305 4.876 4.570 0.002 0.000 0.301 188 c C 1.349 175.446 174.090 0.012 0.000 1.296 188 c CA -0.016 56.173 56.329 -0.234 0.000 1.683 188 c CB -2.303 40.027 42.510 -0.300 0.000 1.764 188 c HN 0.969 nan 8.230 nan 0.000 0.597 189 D N 0.000 120.434 120.400 0.056 0.000 6.856 189 D HA 0.000 4.641 4.640 0.002 0.000 0.175 189 D CA 0.000 54.042 54.000 0.070 0.000 0.868 189 D CB 0.000 40.835 40.800 0.058 0.000 0.688 189 D HN 0.000 nan 8.370 nan 0.000 0.683