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 2zqv_1_A DATA FIRST_RESID 6 DATA SEQUENCE KLPPGWEKRM SRSSGRVYYA NHITNASQWE RPSGXXXXXG KNGQGEPARV DATA SEQUENCE RCSHLLVKHS QSRRPSSWRQ EKITRTKEEA LELINGYIQK IKSGEEDFES DATA SEQUENCE LASQFSDCSS AKARGDLGAF SRGQMQKPFE DASFALRTGE MSGPVFTDSG DATA SEQUENCE IHIILRTE 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 6 K HA 0.000 nan 4.320 nan 0.000 0.191 6 K C 0.000 176.618 176.600 0.030 0.000 0.988 6 K CA 0.000 56.297 56.287 0.017 0.000 0.838 6 K CB 0.000 32.502 32.500 0.003 0.000 1.064 7 L N 0.615 121.837 121.223 -0.002 0.000 2.492 7 L HA -0.120 4.220 4.340 0.001 0.000 0.539 7 L C -2.470 174.450 176.870 0.083 0.000 1.002 7 L CA -0.687 54.160 54.840 0.012 0.000 1.255 7 L CB -0.999 41.117 42.059 0.096 0.000 1.655 7 L HN 0.574 nan 8.230 nan 0.000 0.843 8 P HA 0.184 nan 4.420 nan 0.000 0.271 8 P C -2.293 175.164 177.300 0.262 0.000 1.233 8 P CA -0.900 62.300 63.100 0.167 0.000 0.789 8 P CB 0.027 31.829 31.700 0.170 0.000 0.951 9 P HA -0.070 nan 4.420 nan 0.000 0.259 9 P C 1.030 178.309 177.300 -0.035 0.000 1.155 9 P CA 2.070 65.212 63.100 0.070 0.000 0.759 9 P CB -0.267 31.460 31.700 0.046 0.000 0.753 10 G N 1.103 109.798 108.800 -0.174 0.000 2.225 10 G HA2 -0.237 3.724 3.960 0.001 0.000 0.254 10 G HA3 -0.237 3.724 3.960 0.001 0.000 0.254 10 G C -0.409 174.197 174.900 -0.491 0.000 0.988 10 G CA -0.557 44.165 45.100 -0.631 0.000 0.625 10 G HN 0.425 nan 8.290 nan 0.000 0.527 11 W N 2.380 123.621 121.300 -0.098 0.000 2.331 11 W HA 0.587 5.248 4.660 0.001 0.000 0.306 11 W C 0.574 177.129 176.519 0.060 0.000 1.162 11 W CA -0.274 57.068 57.345 -0.006 0.000 1.232 11 W CB 0.723 30.190 29.460 0.010 0.000 1.235 11 W HN 0.428 nan 8.180 nan 0.000 0.479 12 E N 2.396 122.775 120.200 0.299 0.000 2.222 12 E HA 0.422 4.773 4.350 0.001 0.000 0.267 12 E C -0.875 175.799 176.600 0.124 0.000 0.884 12 E CA -1.269 55.246 56.400 0.192 0.000 0.764 12 E CB 1.884 31.660 29.700 0.126 0.000 1.169 12 E HN 0.268 nan 8.360 nan 0.000 0.413 13 K N 1.123 121.552 120.400 0.049 0.000 2.355 13 K HA 0.453 4.773 4.320 0.001 0.000 0.270 13 K C -0.231 176.208 176.600 -0.268 0.000 1.003 13 K CA 0.227 56.397 56.287 -0.196 0.000 0.957 13 K CB 0.619 33.030 32.500 -0.149 0.000 0.939 13 K HN 0.682 nan 8.250 nan 0.000 0.482 14 R N 2.496 122.705 120.500 -0.486 0.000 2.870 14 R HA 0.636 4.976 4.340 0.001 0.000 0.262 14 R C -1.597 174.529 176.300 -0.291 0.000 1.112 14 R CA -0.503 55.345 56.100 -0.421 0.000 0.976 14 R CB 0.770 30.720 30.300 -0.583 0.000 1.261 14 R HN 0.718 nan 8.270 nan 0.000 0.453 15 M N 0.994 120.572 119.600 -0.037 0.000 2.090 15 M HA 0.509 4.990 4.480 0.001 0.000 0.277 15 M C -0.700 175.769 176.300 0.283 0.000 0.935 15 M CA -0.376 55.010 55.300 0.144 0.000 0.966 15 M CB 2.061 34.704 32.600 0.070 0.000 1.635 15 M HN 0.746 nan 8.290 nan 0.000 0.446 16 S N 3.723 119.673 115.700 0.417 0.000 2.586 16 S HA 0.664 5.135 4.470 0.001 0.000 0.274 16 S C 0.260 174.938 174.600 0.131 0.000 1.281 16 S CA -0.766 57.565 58.200 0.218 0.000 1.035 16 S CB 0.664 63.803 63.200 -0.101 0.000 0.962 16 S HN 0.755 nan 8.310 nan 0.000 0.512 17 R N 2.455 123.003 120.500 0.081 0.000 2.919 17 R HA 0.346 4.686 4.340 0.001 0.000 0.284 17 R C 1.101 177.439 176.300 0.063 0.000 1.104 17 R CA 0.128 56.265 56.100 0.062 0.000 1.207 17 R CB -1.012 29.313 30.300 0.041 0.000 1.162 17 R HN 0.873 nan 8.270 nan 0.000 0.561 18 S N -1.600 114.132 115.700 0.053 0.000 1.452 18 S HA -0.185 4.286 4.470 0.001 0.000 0.251 18 S C 0.180 174.815 174.600 0.060 0.000 0.672 18 S CA 1.422 59.657 58.200 0.058 0.000 1.273 18 S CB -1.139 62.108 63.200 0.078 0.000 0.981 18 S HN 0.778 nan 8.310 nan 0.000 0.492 19 S N -0.786 114.965 115.700 0.086 0.000 3.576 19 S HA 0.581 5.052 4.470 0.001 0.000 0.321 19 S C 0.418 175.072 174.600 0.089 0.000 1.174 19 S CA -0.207 58.032 58.200 0.065 0.000 1.102 19 S CB 0.493 63.710 63.200 0.029 0.000 1.467 19 S HN 1.028 nan 8.310 nan 0.000 0.701 20 G N 2.335 111.176 108.800 0.067 0.000 3.263 20 G HA2 0.121 4.082 3.960 0.001 0.000 0.246 20 G HA3 0.121 4.082 3.960 0.001 0.000 0.246 20 G C -0.096 174.894 174.900 0.150 0.000 0.982 20 G CA -0.248 44.901 45.100 0.083 0.000 1.897 20 G HN 0.236 nan 8.290 nan 0.000 0.624 21 R N 0.924 121.571 120.500 0.244 0.000 2.710 21 R HA -0.007 4.334 4.340 0.001 0.000 0.301 21 R C 0.049 176.614 176.300 0.443 0.000 1.331 21 R CA -0.093 56.309 56.100 0.504 0.000 0.996 21 R CB -0.772 29.789 30.300 0.434 0.000 1.075 21 R HN 0.173 nan 8.270 nan 0.000 0.500 22 V N 4.995 125.114 119.914 0.342 0.000 2.405 22 V HA 0.199 4.319 4.120 0.001 0.000 0.264 22 V C 0.089 176.372 176.094 0.314 0.000 1.048 22 V CA -0.574 61.845 62.300 0.198 0.000 0.966 22 V CB -0.902 30.969 31.823 0.080 0.000 1.015 22 V HN 0.576 nan 8.190 nan 0.000 0.477 23 Y N 3.501 123.749 120.300 -0.088 0.000 2.705 23 Y HA 0.852 5.403 4.550 0.001 0.000 0.332 23 Y C -1.446 174.178 175.900 -0.461 0.000 1.157 23 Y CA -2.691 55.301 58.100 -0.179 0.000 1.091 23 Y CB 1.272 39.547 38.460 -0.309 0.000 1.301 23 Y HN 0.360 nan 8.280 nan 0.000 0.488 24 Y N 0.658 120.994 120.300 0.060 0.000 2.393 24 Y HA 0.832 5.382 4.550 0.001 0.000 0.341 24 Y C -0.007 176.064 175.900 0.285 0.000 0.988 24 Y CA -0.771 57.386 58.100 0.094 0.000 1.078 24 Y CB 2.083 40.615 38.460 0.121 0.000 1.203 24 Y HN 0.947 nan 8.280 nan 0.000 0.453 25 A N 2.539 125.549 122.820 0.316 0.000 2.469 25 A HA 0.647 4.968 4.320 0.001 0.000 0.299 25 A C -1.430 176.088 177.584 -0.110 0.000 1.098 25 A CA -0.851 51.273 52.037 0.145 0.000 0.737 25 A CB 1.783 20.803 19.000 0.034 0.000 1.312 25 A HN 0.692 nan 8.150 nan 0.000 0.414 26 N N 0.157 118.563 118.700 -0.491 0.000 2.346 26 N HA 0.168 4.909 4.740 0.001 0.000 0.289 26 N C 0.224 175.494 175.510 -0.401 0.000 1.027 26 N CA -0.364 52.219 53.050 -0.778 0.000 0.864 26 N CB 1.061 38.649 38.487 -1.499 0.000 1.370 26 N HN 0.869 nan 8.380 nan 0.000 0.481 27 H N 3.415 122.350 119.070 -0.225 0.000 2.548 27 H HA 0.081 4.638 4.556 0.001 0.000 0.268 27 H C 1.038 176.302 175.328 -0.108 0.000 0.975 27 H CA 0.226 56.200 56.048 -0.125 0.000 1.195 27 H CB 0.746 30.462 29.762 -0.076 0.000 1.397 27 H HN 0.402 nan 8.280 nan 0.000 0.572 28 I N 2.020 122.408 120.570 -0.302 0.000 2.480 28 I HA -0.108 4.063 4.170 0.001 0.000 0.251 28 I C 2.256 178.298 176.117 -0.125 0.000 1.124 28 I CA 1.554 62.761 61.300 -0.155 0.000 1.444 28 I CB -0.924 36.961 38.000 -0.192 0.000 1.098 28 I HN 0.356 nan 8.210 nan 0.000 0.428 29 T N -3.308 111.121 114.554 -0.209 0.000 2.990 29 T HA 0.168 4.519 4.350 0.001 0.000 0.250 29 T C 0.785 175.417 174.700 -0.113 0.000 1.041 29 T CA 0.274 62.277 62.100 -0.162 0.000 1.010 29 T CB -0.280 68.459 68.868 -0.214 0.000 1.003 29 T HN 0.339 nan 8.240 nan 0.000 0.499 30 N N 0.933 119.559 118.700 -0.124 0.000 2.753 30 N HA -0.148 4.592 4.740 0.001 0.000 0.251 30 N C 0.093 175.568 175.510 -0.059 0.000 1.097 30 N CA 0.018 53.037 53.050 -0.051 0.000 0.786 30 N CB -1.393 37.121 38.487 0.045 0.000 1.137 30 N HN 0.789 nan 8.380 nan 0.000 0.566 31 A N 0.694 123.428 122.820 -0.143 0.000 2.407 31 A HA 0.604 4.925 4.320 0.001 0.000 0.248 31 A C 0.595 178.183 177.584 0.006 0.000 1.082 31 A CA 0.461 52.463 52.037 -0.057 0.000 0.785 31 A CB 0.531 19.508 19.000 -0.039 0.000 1.020 31 A HN 0.361 nan 8.150 nan 0.000 0.489 32 S N 0.950 116.722 115.700 0.121 0.000 2.569 32 S HA 0.801 5.271 4.470 0.001 0.000 0.280 32 S C -0.876 173.822 174.600 0.163 0.000 1.111 32 S CA -0.670 57.657 58.200 0.211 0.000 0.887 32 S CB 1.704 64.996 63.200 0.153 0.000 1.095 32 S HN 1.284 nan 8.310 nan 0.000 0.476 33 Q N -0.150 119.761 119.800 0.184 0.000 2.666 33 Q HA 0.283 4.624 4.340 0.001 0.000 0.276 33 Q C -1.273 174.795 176.000 0.113 0.000 0.952 33 Q CA -1.047 54.797 55.803 0.068 0.000 0.850 33 Q CB -0.024 28.823 28.738 0.182 0.000 1.512 33 Q HN 0.684 nan 8.270 nan 0.000 0.395 34 W N 0.787 122.238 121.300 0.252 0.000 2.453 34 W HA 0.088 4.749 4.660 0.001 0.000 0.289 34 W C 0.209 176.919 176.519 0.319 0.000 1.215 34 W CA 0.388 57.889 57.345 0.260 0.000 1.297 34 W CB 0.460 30.009 29.460 0.147 0.000 1.113 34 W HN 0.607 nan 8.180 nan 0.000 0.551 35 E N 0.842 121.278 120.200 0.393 0.000 2.383 35 E HA 0.069 4.420 4.350 0.001 0.000 0.264 35 E C 0.188 176.706 176.600 -0.137 0.000 1.050 35 E CA -0.318 56.178 56.400 0.159 0.000 0.896 35 E CB 0.396 30.128 29.700 0.053 0.000 0.982 35 E HN -0.098 nan 8.360 nan 0.000 0.424 36 R N 3.763 124.016 120.500 -0.411 0.000 2.442 36 R HA 0.054 4.394 4.340 0.001 0.000 0.291 36 R C -1.563 174.314 176.300 -0.705 0.000 1.069 36 R CA -1.140 54.347 56.100 -1.021 0.000 1.022 36 R CB 0.266 30.144 30.300 -0.702 0.000 0.976 36 R HN 0.365 nan 8.270 nan 0.000 0.443 37 P HA -0.176 nan 4.420 nan 0.000 0.213 37 P C -0.609 176.412 177.300 -0.465 0.000 1.176 37 P CA 1.428 64.017 63.100 -0.852 0.000 0.919 37 P CB 0.172 31.128 31.700 -1.240 0.000 0.791 38 S N -3.804 111.678 115.700 -0.363 0.000 2.579 38 S HA 0.509 4.980 4.470 0.001 0.000 0.290 38 S C 0.102 174.605 174.600 -0.162 0.000 1.123 38 S CA -0.533 57.538 58.200 -0.214 0.000 0.894 38 S CB 0.497 63.599 63.200 -0.162 0.000 1.095 38 S HN 0.487 nan 8.310 nan 0.000 0.450 46 K N 1.454 121.850 120.400 -0.007 0.000 3.335 46 K HA 0.086 4.407 4.320 0.001 0.000 0.179 46 K C 0.377 176.978 176.600 0.002 0.000 1.179 46 K CA -0.658 55.627 56.287 -0.003 0.000 0.763 46 K CB -0.080 32.417 32.500 -0.006 0.000 1.022 46 K HN 0.263 nan 8.250 nan 0.000 0.560 47 N N 1.258 119.961 118.700 0.005 0.000 2.024 47 N HA -0.126 4.615 4.740 0.001 0.000 0.270 47 N C 0.585 176.103 175.510 0.014 0.000 1.302 47 N CA 1.575 54.631 53.050 0.010 0.000 1.120 47 N CB -0.217 38.276 38.487 0.011 0.000 1.492 47 N HN 0.729 nan 8.380 nan 0.000 0.474 48 G N 0.159 108.969 108.800 0.016 0.000 1.838 48 G HA2 -0.157 3.803 3.960 0.001 0.000 0.067 48 G HA3 -0.157 3.803 3.960 0.001 0.000 0.067 48 G C -0.117 174.796 174.900 0.022 0.000 1.666 48 G CA 0.254 45.367 45.100 0.021 0.000 1.135 48 G HN 0.328 nan 8.290 nan 0.000 0.333 49 Q N -0.506 119.304 119.800 0.017 0.000 2.907 49 Q HA -0.198 4.142 4.340 0.001 0.000 0.164 49 Q C 1.653 177.667 176.000 0.024 0.000 1.087 49 Q CA 2.765 58.578 55.803 0.016 0.000 1.124 49 Q CB -1.728 27.021 28.738 0.017 0.000 0.996 49 Q HN 2.778 nan 8.270 nan 0.000 1.040 50 G N 1.483 110.301 108.800 0.031 0.000 2.553 50 G HA2 -0.266 3.695 3.960 0.001 0.000 0.242 50 G HA3 -0.266 3.695 3.960 0.001 0.000 0.242 50 G C -0.537 174.397 174.900 0.057 0.000 1.277 50 G CA 0.702 45.825 45.100 0.038 0.000 0.910 50 G HN 0.679 nan 8.290 nan 0.000 0.576 51 E N -0.180 120.063 120.200 0.072 0.000 2.307 51 E HA 0.601 4.952 4.350 0.001 0.000 0.280 51 E C -2.870 173.820 176.600 0.149 0.000 0.900 51 E CA -1.579 54.896 56.400 0.125 0.000 0.790 51 E CB 1.644 31.436 29.700 0.155 0.000 1.261 51 E HN 0.501 nan 8.360 nan 0.000 0.405 52 P HA 0.051 nan 4.420 nan 0.000 0.267 52 P C 0.425 177.865 177.300 0.233 0.000 1.201 52 P CA 0.157 63.333 63.100 0.127 0.000 0.775 52 P CB 0.848 32.575 31.700 0.045 0.000 0.854 53 A N 2.765 125.675 122.820 0.150 0.000 2.019 53 A HA -0.089 4.231 4.320 0.001 0.000 0.219 53 A C 0.895 178.635 177.584 0.261 0.000 1.164 53 A CA 1.350 53.481 52.037 0.157 0.000 0.644 53 A CB -0.278 18.771 19.000 0.083 0.000 0.805 53 A HN 0.564 nan 8.150 nan 0.000 0.449 54 R N -1.970 118.642 120.500 0.187 0.000 2.740 54 R HA 0.538 4.879 4.340 0.001 0.000 0.273 54 R C -1.378 174.802 176.300 -0.201 0.000 0.998 54 R CA -0.222 55.920 56.100 0.071 0.000 0.900 54 R CB 2.662 32.966 30.300 0.007 0.000 1.223 54 R HN 0.240 nan 8.270 nan 0.000 0.466 55 V N -1.512 118.079 119.914 -0.539 0.000 3.130 55 V HA 0.698 4.819 4.120 0.001 0.000 0.310 55 V C -1.025 174.609 176.094 -0.768 0.000 1.158 55 V CA -1.095 60.796 62.300 -0.682 0.000 1.029 55 V CB 2.222 33.470 31.823 -0.959 0.000 1.057 55 V HN 0.756 nan 8.190 nan 0.000 0.436 56 R N 0.718 120.912 120.500 -0.510 0.000 2.534 56 R HA 0.812 5.153 4.340 0.001 0.000 0.301 56 R C -1.699 174.459 176.300 -0.237 0.000 0.961 56 R CA -0.173 55.697 56.100 -0.384 0.000 0.871 56 R CB 1.660 31.842 30.300 -0.197 0.000 1.170 56 R HN 1.007 nan 8.270 nan 0.000 0.446 57 C N 1.561 120.826 119.300 -0.058 0.000 2.898 57 C HA 0.612 5.072 4.460 0.001 0.000 0.304 57 C C -0.216 174.901 174.990 0.211 0.000 1.237 57 C CA -0.530 58.543 59.018 0.092 0.000 1.529 57 C CB 2.382 30.277 27.740 0.259 0.000 2.021 57 C HN 0.875 nan 8.230 nan 0.000 0.474 58 S N 0.801 116.594 115.700 0.154 0.000 2.718 58 S HA 0.851 5.322 4.470 0.001 0.000 0.300 58 S C -0.779 174.143 174.600 0.537 0.000 1.117 58 S CA -0.402 57.997 58.200 0.331 0.000 1.002 58 S CB 1.289 64.667 63.200 0.296 0.000 1.092 58 S HN 0.973 nan 8.310 nan 0.000 0.542 59 H N -0.536 118.874 119.070 0.566 0.000 2.981 59 H HA 0.591 5.147 4.556 0.001 0.000 0.327 59 H C -2.019 173.563 175.328 0.424 0.000 1.342 59 H CA -1.123 55.308 56.048 0.639 0.000 1.123 59 H CB 0.460 30.598 29.762 0.626 0.000 1.851 59 H HN 0.594 nan 8.280 nan 0.000 0.531 60 L N 2.380 123.587 121.223 -0.027 0.000 2.372 60 L HA 0.470 4.811 4.340 0.001 0.000 0.274 60 L C -1.610 175.059 176.870 -0.336 0.000 0.988 60 L CA -1.104 53.533 54.840 -0.338 0.000 0.833 60 L CB 1.326 43.152 42.059 -0.389 0.000 1.236 60 L HN 0.545 nan 8.230 nan 0.000 0.410 61 L N 6.097 127.037 121.223 -0.471 0.000 2.282 61 L HA 0.596 4.937 4.340 0.001 0.000 0.288 61 L C -1.133 175.607 176.870 -0.215 0.000 1.033 61 L CA -0.152 54.445 54.840 -0.406 0.000 0.807 61 L CB 1.792 43.593 42.059 -0.430 0.000 1.209 61 L HN 0.376 nan 8.230 nan 0.000 0.423 62 V N 5.864 125.687 119.914 -0.152 0.000 2.357 62 V HA 0.459 4.580 4.120 0.001 0.000 0.284 62 V C 0.162 176.188 176.094 -0.113 0.000 1.018 62 V CA -0.784 61.466 62.300 -0.083 0.000 0.841 62 V CB 1.209 33.028 31.823 -0.008 0.000 0.991 62 V HN 0.740 nan 8.190 nan 0.000 0.437 63 K N 3.260 123.575 120.400 -0.143 0.000 2.109 63 K HA 0.699 5.020 4.320 0.001 0.000 0.243 63 K C -0.661 175.850 176.600 -0.147 0.000 1.006 63 K CA -0.668 55.480 56.287 -0.231 0.000 0.917 63 K CB 1.408 33.785 32.500 -0.205 0.000 1.081 63 K HN 0.971 nan 8.250 nan 0.000 0.468 64 H N -3.289 115.777 119.070 -0.005 0.000 2.943 64 H HA 0.166 4.722 4.556 0.001 0.000 0.323 64 H C 0.580 175.911 175.328 0.005 0.000 1.296 64 H CA -0.671 55.377 56.048 -0.000 0.000 1.155 64 H CB 0.525 30.298 29.762 0.018 0.000 1.882 64 H HN 0.481 nan 8.280 nan 0.000 0.553 65 S N -1.131 114.715 115.700 0.243 0.000 2.442 65 S HA -0.185 4.285 4.470 0.001 0.000 0.236 65 S C 1.006 175.713 174.600 0.177 0.000 1.007 65 S CA 1.395 59.679 58.200 0.141 0.000 0.965 65 S CB -0.417 62.833 63.200 0.082 0.000 0.773 65 S HN 0.678 nan 8.310 nan 0.000 0.504 66 Q N 1.088 121.110 119.800 0.371 0.000 2.280 66 Q HA 0.296 4.636 4.340 0.001 0.000 0.201 66 Q C -0.269 175.892 176.000 0.268 0.000 0.890 66 Q CA -0.205 55.767 55.803 0.282 0.000 0.947 66 Q CB 0.450 29.304 28.738 0.194 0.000 1.081 66 Q HN 0.471 nan 8.270 nan 0.000 0.502 67 S N 1.124 116.882 115.700 0.097 0.000 2.562 67 S HA 0.012 4.483 4.470 0.001 0.000 0.281 67 S C 1.267 175.863 174.600 -0.006 0.000 1.333 67 S CA -0.274 57.863 58.200 -0.106 0.000 1.052 67 S CB 0.737 63.767 63.200 -0.284 0.000 0.884 67 S HN 0.443 nan 8.310 nan 0.000 0.506 68 R N 1.903 122.407 120.500 0.007 0.000 2.249 68 R HA -0.031 4.309 4.340 0.001 0.000 0.230 68 R C 0.717 177.019 176.300 0.004 0.000 1.121 68 R CA 1.122 57.232 56.100 0.016 0.000 0.997 68 R CB -0.137 30.176 30.300 0.021 0.000 0.867 68 R HN 0.399 nan 8.270 nan 0.000 0.465 69 R N 0.812 121.304 120.500 -0.013 0.000 2.850 69 R HA 0.226 4.566 4.340 0.001 0.000 0.266 69 R C -2.514 173.768 176.300 -0.030 0.000 1.782 69 R CA -1.834 54.258 56.100 -0.013 0.000 1.310 69 R CB 1.528 31.823 30.300 -0.008 0.000 1.337 69 R HN -0.056 nan 8.270 nan 0.000 0.546 70 P HA -0.037 nan 4.420 nan 0.000 0.310 70 P C -0.794 176.486 177.300 -0.033 0.000 1.512 70 P CA 0.795 63.879 63.100 -0.026 0.000 0.753 70 P CB 0.121 31.820 31.700 -0.001 0.000 1.608 71 S N -0.586 115.090 115.700 -0.040 0.000 2.546 71 S HA 0.623 5.093 4.470 0.001 0.000 0.272 71 S C -0.713 173.854 174.600 -0.054 0.000 1.140 71 S CA -0.433 57.742 58.200 -0.041 0.000 0.920 71 S CB 0.969 64.159 63.200 -0.016 0.000 1.083 71 S HN 0.087 nan 8.310 nan 0.000 0.476 72 S N 4.312 119.959 115.700 -0.089 0.000 2.618 72 S HA 0.499 4.969 4.470 0.001 0.000 0.277 72 S C 1.112 175.658 174.600 -0.090 0.000 1.138 72 S CA -0.833 57.296 58.200 -0.118 0.000 0.844 72 S CB 0.510 63.544 63.200 -0.277 0.000 1.127 72 S HN 1.104 nan 8.310 nan 0.000 0.474 73 W N 1.545 122.834 121.300 -0.017 0.000 2.321 73 W HA -0.181 4.479 4.660 0.000 0.000 0.285 73 W C 1.052 177.561 176.519 -0.016 0.000 1.213 73 W CA 1.192 58.527 57.345 -0.018 0.000 1.205 73 W CB -0.729 28.717 29.460 -0.024 0.000 1.134 73 W HN 0.692 nan 8.180 nan 0.000 0.549 74 R N 0.926 120.949 120.500 -0.796 0.000 2.173 74 R HA 0.011 4.351 4.340 0.001 0.000 0.208 74 R C 0.564 176.681 176.300 -0.305 0.000 1.035 74 R CA 1.173 56.788 56.100 -0.809 0.000 1.004 74 R CB 0.007 29.645 30.300 -1.103 0.000 0.917 74 R HN 0.410 nan 8.270 nan 0.000 0.462 75 Q N -1.064 118.599 119.800 -0.229 0.000 2.378 75 Q HA 0.133 4.474 4.340 0.001 0.000 0.262 75 Q C -0.607 175.347 176.000 -0.077 0.000 0.978 75 Q CA -0.455 55.280 55.803 -0.114 0.000 0.918 75 Q CB 1.546 30.219 28.738 -0.108 0.000 1.415 75 Q HN -0.060 nan 8.270 nan 0.000 0.409 76 E N 2.077 122.256 120.200 -0.037 0.000 2.072 76 E HA -0.124 4.226 4.350 0.001 0.000 0.191 76 E C -0.161 176.426 176.600 -0.022 0.000 0.985 76 E CA 1.167 57.556 56.400 -0.018 0.000 0.801 76 E CB 0.433 30.132 29.700 -0.003 0.000 0.750 76 E HN 0.438 nan 8.360 nan 0.000 0.452 77 K N 0.945 121.330 120.400 -0.025 0.000 2.464 77 K HA 0.297 4.618 4.320 0.001 0.000 0.252 77 K C -1.274 175.310 176.600 -0.027 0.000 1.000 77 K CA -0.190 56.085 56.287 -0.020 0.000 0.951 77 K CB 0.645 33.139 32.500 -0.011 0.000 1.183 77 K HN -0.020 nan 8.250 nan 0.000 0.445 78 I N 4.185 124.736 120.570 -0.032 0.000 2.441 78 I HA 0.137 4.308 4.170 0.001 0.000 0.287 78 I C 0.760 176.874 176.117 -0.006 0.000 1.049 78 I CA -0.178 61.102 61.300 -0.032 0.000 1.381 78 I CB 1.563 39.532 38.000 -0.050 0.000 1.409 78 I HN 0.834 nan 8.210 nan 0.000 0.523 79 T N 1.455 116.008 114.554 -0.002 0.000 2.986 79 T HA 0.124 4.475 4.350 0.001 0.000 0.264 79 T C 0.667 175.377 174.700 0.017 0.000 0.964 79 T CA -0.599 61.507 62.100 0.009 0.000 0.895 79 T CB 0.009 68.877 68.868 -0.000 0.000 1.163 79 T HN 0.626 nan 8.240 nan 0.000 0.517 80 R N 2.480 122.991 120.500 0.019 0.000 2.734 80 R HA 0.380 4.721 4.340 0.001 0.000 0.266 80 R C 0.136 176.469 176.300 0.056 0.000 1.044 80 R CA -0.064 56.051 56.100 0.025 0.000 1.128 80 R CB -0.391 29.919 30.300 0.017 0.000 1.010 80 R HN 0.227 nan 8.270 nan 0.000 0.461 81 T N -1.114 113.454 114.554 0.023 0.000 2.913 81 T HA 0.160 4.511 4.350 0.001 0.000 0.287 81 T C 1.075 175.749 174.700 -0.044 0.000 1.008 81 T CA -0.636 61.459 62.100 -0.007 0.000 1.067 81 T CB 1.418 70.270 68.868 -0.026 0.000 0.996 81 T HN 0.767 nan 8.240 nan 0.000 0.513 82 K N 1.073 121.335 120.400 -0.229 0.000 2.144 82 K HA -0.272 4.049 4.320 0.001 0.000 0.209 82 K C 1.568 178.125 176.600 -0.071 0.000 1.047 82 K CA 1.953 58.019 56.287 -0.368 0.000 0.927 82 K CB -0.350 31.854 32.500 -0.493 0.000 0.716 82 K HN 0.615 nan 8.250 nan 0.000 0.454 83 E N 1.288 121.458 120.200 -0.050 0.000 2.046 83 E HA -0.112 4.239 4.350 0.001 0.000 0.190 83 E C 1.970 178.563 176.600 -0.013 0.000 0.982 83 E CA 1.467 57.859 56.400 -0.013 0.000 0.800 83 E CB -0.040 29.647 29.700 -0.021 0.000 0.756 83 E HN 0.445 nan 8.360 nan 0.000 0.449 84 E N 0.505 120.692 120.200 -0.021 0.000 2.058 84 E HA -0.201 4.149 4.350 0.001 0.000 0.194 84 E C 2.098 178.676 176.600 -0.037 0.000 0.997 84 E CA 1.042 57.423 56.400 -0.031 0.000 0.801 84 E CB -0.240 29.444 29.700 -0.027 0.000 0.746 84 E HN 0.267 nan 8.360 nan 0.000 0.450 85 A N 1.325 124.146 122.820 0.002 0.000 1.948 85 A HA -0.197 4.124 4.320 0.001 0.000 0.220 85 A C 2.177 179.746 177.584 -0.024 0.000 1.177 85 A CA 1.249 53.294 52.037 0.012 0.000 0.636 85 A CB -0.506 18.572 19.000 0.131 0.000 0.815 85 A HN 0.237 nan 8.150 nan 0.000 0.449 86 L N 0.655 121.879 121.223 0.001 0.000 2.109 86 L HA -0.130 4.211 4.340 0.001 0.000 0.207 86 L C 2.397 179.237 176.870 -0.051 0.000 1.086 86 L CA 2.625 57.462 54.840 -0.004 0.000 0.760 86 L CB -0.691 41.418 42.059 0.083 0.000 0.910 86 L HN 0.669 nan 8.230 nan 0.000 0.437 87 E N -0.363 119.797 120.200 -0.067 0.000 2.106 87 E HA -0.237 4.114 4.350 0.001 0.000 0.192 87 E C 2.087 178.569 176.600 -0.197 0.000 0.984 87 E CA 1.590 57.928 56.400 -0.104 0.000 0.806 87 E CB -0.558 29.088 29.700 -0.090 0.000 0.750 87 E HN 0.597 nan 8.360 nan 0.000 0.458 88 L N 0.208 121.280 121.223 -0.251 0.000 2.027 88 L HA -0.169 4.172 4.340 0.001 0.000 0.206 88 L C 2.645 179.143 176.870 -0.621 0.000 1.074 88 L CA 0.710 55.252 54.840 -0.496 0.000 0.745 88 L CB -0.328 41.487 42.059 -0.407 0.000 0.898 88 L HN 0.123 nan 8.230 nan 0.000 0.433 89 I N 0.253 120.657 120.570 -0.277 0.000 2.163 89 I HA -0.313 3.857 4.170 0.001 0.000 0.243 89 I C 2.262 178.314 176.117 -0.108 0.000 1.085 89 I CA 1.402 62.632 61.300 -0.116 0.000 1.347 89 I CB -0.697 37.267 38.000 -0.060 0.000 1.044 89 I HN 0.283 nan 8.210 nan 0.000 0.408 90 N N 0.706 119.333 118.700 -0.121 0.000 2.120 90 N HA -0.128 4.612 4.740 0.001 0.000 0.188 90 N C 2.013 177.464 175.510 -0.099 0.000 1.024 90 N CA 1.540 54.544 53.050 -0.077 0.000 0.852 90 N CB -0.955 37.494 38.487 -0.063 0.000 1.003 90 N HN 0.480 nan 8.380 nan 0.000 0.424 91 G N 0.411 109.086 108.800 -0.209 0.000 2.491 91 G HA2 -0.267 3.693 3.960 0.001 0.000 0.218 91 G HA3 -0.267 3.693 3.960 0.001 0.000 0.218 91 G C 1.163 175.999 174.900 -0.105 0.000 1.180 91 G CA 0.782 45.750 45.100 -0.219 0.000 0.774 91 G HN 0.274 nan 8.290 nan 0.000 0.562 92 Y N 0.663 120.927 120.300 -0.060 0.000 2.242 92 Y HA 0.070 4.620 4.550 0.001 0.000 0.291 92 Y C 2.774 178.679 175.900 0.008 0.000 1.137 92 Y CA -0.037 58.040 58.100 -0.038 0.000 1.181 92 Y CB -0.659 37.768 38.460 -0.054 0.000 0.989 92 Y HN 0.147 nan 8.280 nan 0.000 0.527 93 I N -0.123 120.540 120.570 0.156 0.000 2.286 93 I HA -0.308 3.862 4.170 0.001 0.000 0.248 93 I C 2.699 178.872 176.117 0.094 0.000 1.115 93 I CA 1.515 62.889 61.300 0.122 0.000 1.392 93 I CB -0.388 37.662 38.000 0.084 0.000 1.065 93 I HN 0.276 nan 8.210 nan 0.000 0.418 94 Q N 1.958 121.795 119.800 0.062 0.000 2.020 94 Q HA -0.251 4.089 4.340 0.001 0.000 0.202 94 Q C 2.109 178.152 176.000 0.072 0.000 0.982 94 Q CA 1.810 57.645 55.803 0.052 0.000 0.838 94 Q CB -0.118 28.633 28.738 0.022 0.000 0.899 94 Q HN 0.429 nan 8.270 nan 0.000 0.423 95 K N 0.095 120.547 120.400 0.087 0.000 2.063 95 K HA -0.117 4.203 4.320 0.001 0.000 0.208 95 K C 2.298 178.961 176.600 0.104 0.000 1.048 95 K CA 1.615 57.961 56.287 0.098 0.000 0.928 95 K CB -0.171 32.405 32.500 0.126 0.000 0.713 95 K HN 0.287 nan 8.250 nan 0.000 0.442 96 I N 0.934 121.578 120.570 0.124 0.000 2.202 96 I HA -0.290 3.880 4.170 0.001 0.000 0.242 96 I C 2.121 178.305 176.117 0.112 0.000 1.091 96 I CA 1.352 62.731 61.300 0.132 0.000 1.368 96 I CB -0.200 37.906 38.000 0.178 0.000 1.058 96 I HN 0.110 nan 8.210 nan 0.000 0.410 97 K N 0.596 121.058 120.400 0.103 0.000 2.283 97 K HA -0.100 4.221 4.320 0.001 0.000 0.202 97 K C 2.101 178.751 176.600 0.082 0.000 1.048 97 K CA 1.628 57.970 56.287 0.091 0.000 0.948 97 K CB -0.067 32.483 32.500 0.084 0.000 0.742 97 K HN 0.402 nan 8.250 nan 0.000 0.458 98 S N -1.085 114.661 115.700 0.077 0.000 2.528 98 S HA 0.102 4.573 4.470 0.001 0.000 0.219 98 S C 1.474 176.112 174.600 0.063 0.000 0.985 98 S CA 0.442 58.683 58.200 0.068 0.000 0.914 98 S CB 0.457 63.694 63.200 0.061 0.000 0.776 98 S HN 0.402 nan 8.310 nan 0.000 0.526 99 G N 1.330 110.171 108.800 0.069 0.000 2.176 99 G HA2 -0.308 3.653 3.960 0.001 0.000 0.253 99 G HA3 -0.308 3.653 3.960 0.001 0.000 0.253 99 G C 0.616 175.551 174.900 0.059 0.000 0.979 99 G CA 0.429 45.567 45.100 0.063 0.000 0.641 99 G HN 0.527 nan 8.290 nan 0.000 0.530 100 E N -0.043 120.194 120.200 0.062 0.000 2.118 100 E HA -0.052 4.299 4.350 0.001 0.000 0.195 100 E C 0.753 177.391 176.600 0.064 0.000 0.992 100 E CA 1.238 57.673 56.400 0.059 0.000 0.804 100 E CB 0.046 29.783 29.700 0.061 0.000 0.741 100 E HN 0.605 nan 8.360 nan 0.000 0.458 101 E N 0.657 120.901 120.200 0.074 0.000 2.390 101 E HA 0.094 4.445 4.350 0.001 0.000 0.277 101 E C -1.421 175.227 176.600 0.079 0.000 0.939 101 E CA -0.493 55.951 56.400 0.073 0.000 0.769 101 E CB 1.912 31.666 29.700 0.089 0.000 1.251 101 E HN 0.050 nan 8.360 nan 0.000 0.450 102 D N 0.109 120.551 120.400 0.071 0.000 2.326 102 D HA 0.121 4.761 4.640 0.001 0.000 0.251 102 D C 0.895 177.265 176.300 0.116 0.000 1.023 102 D CA -0.671 53.392 54.000 0.104 0.000 0.966 102 D CB 0.620 41.480 40.800 0.099 0.000 1.156 102 D HN 0.340 nan 8.370 nan 0.000 0.494 103 F N 0.662 120.628 119.950 0.027 0.000 2.091 103 F HA -0.200 4.328 4.527 0.001 0.000 0.299 103 F C 1.852 177.655 175.800 0.004 0.000 1.103 103 F CA 1.937 59.951 58.000 0.023 0.000 1.228 103 F CB -0.014 39.007 39.000 0.034 0.000 0.984 103 F HN 0.362 nan 8.300 nan 0.000 0.477 104 E N -0.411 119.937 120.200 0.246 0.000 2.110 104 E HA -0.179 4.172 4.350 0.001 0.000 0.193 104 E C 2.428 179.002 176.600 -0.044 0.000 0.988 104 E CA 1.296 57.776 56.400 0.134 0.000 0.804 104 E CB -0.605 29.185 29.700 0.150 0.000 0.745 104 E HN 0.352 nan 8.360 nan 0.000 0.458 105 S N -0.063 115.612 115.700 -0.042 0.000 2.355 105 S HA -0.082 4.389 4.470 0.001 0.000 0.222 105 S C 1.800 176.295 174.600 -0.176 0.000 1.031 105 S CA 0.864 59.012 58.200 -0.086 0.000 0.993 105 S CB -0.162 63.017 63.200 -0.036 0.000 0.859 105 S HN 0.190 nan 8.310 nan 0.000 0.453 106 L N 0.914 122.023 121.223 -0.191 0.000 2.156 106 L HA 0.054 4.395 4.340 0.001 0.000 0.208 106 L C 2.919 179.577 176.870 -0.353 0.000 1.095 106 L CA 0.931 55.631 54.840 -0.234 0.000 0.770 106 L CB -0.681 41.219 42.059 -0.264 0.000 0.914 106 L HN 0.394 nan 8.230 nan 0.000 0.439 107 A N -0.151 122.413 122.820 -0.428 0.000 1.873 107 A HA -0.177 4.144 4.320 0.001 0.000 0.215 107 A C 2.522 179.990 177.584 -0.193 0.000 1.186 107 A CA 1.968 53.777 52.037 -0.379 0.000 0.616 107 A CB -0.661 18.064 19.000 -0.459 0.000 0.823 107 A HN 0.339 nan 8.150 nan 0.000 0.442 108 S N -0.251 115.343 115.700 -0.177 0.000 2.387 108 S HA -0.244 4.226 4.470 0.001 0.000 0.230 108 S C 2.078 176.587 174.600 -0.152 0.000 1.035 108 S CA 1.828 59.943 58.200 -0.142 0.000 1.014 108 S CB -0.303 62.811 63.200 -0.143 0.000 0.836 108 S HN 0.704 nan 8.310 nan 0.000 0.466 109 Q N -1.281 118.304 119.800 -0.359 0.000 2.250 109 Q HA 0.147 4.488 4.340 0.001 0.000 0.200 109 Q C 0.791 176.403 176.000 -0.646 0.000 0.941 109 Q CA 0.879 56.296 55.803 -0.645 0.000 0.872 109 Q CB 0.148 28.109 28.738 -1.294 0.000 0.965 109 Q HN 0.582 nan 8.270 nan 0.000 0.480 110 F N -1.320 118.574 119.950 -0.093 0.000 2.831 110 F HA 0.254 4.782 4.527 0.001 0.000 0.334 110 F C 0.704 176.396 175.800 -0.180 0.000 1.071 110 F CA -0.501 57.396 58.000 -0.171 0.000 1.172 110 F CB 0.432 39.244 39.000 -0.314 0.000 1.054 110 F HN -0.256 nan 8.300 nan 0.000 0.572 111 S N 1.106 116.807 115.700 0.002 0.000 2.549 111 S HA -0.009 4.461 4.470 0.001 0.000 0.286 111 S C 0.852 175.418 174.600 -0.058 0.000 1.314 111 S CA -0.124 58.048 58.200 -0.047 0.000 1.062 111 S CB 0.275 63.435 63.200 -0.066 0.000 0.865 111 S HN 0.182 nan 8.310 nan 0.000 0.498 112 D N 2.672 122.979 120.400 -0.155 0.000 2.358 112 D HA 0.128 4.769 4.640 0.001 0.000 0.224 112 D C 0.189 176.456 176.300 -0.055 0.000 1.123 112 D CA 0.068 53.922 54.000 -0.244 0.000 0.833 112 D CB -0.054 40.613 40.800 -0.221 0.000 0.946 112 D HN 0.372 nan 8.370 nan 0.000 0.505 113 C N 0.856 120.200 119.300 0.074 0.000 2.364 113 C HA 0.266 4.726 4.460 0.001 0.000 0.356 113 C C 2.287 177.489 174.990 0.352 0.000 1.201 113 C CA -0.312 58.810 59.018 0.173 0.000 2.227 113 C CB 1.023 28.848 27.740 0.143 0.000 2.387 113 C HN 0.337 nan 8.230 nan 0.000 0.546 114 S N 1.835 117.689 115.700 0.258 0.000 2.481 114 S HA -0.113 4.357 4.470 0.001 0.000 0.231 114 S C 1.597 176.216 174.600 0.032 0.000 0.996 114 S CA 1.340 59.630 58.200 0.150 0.000 0.942 114 S CB -0.500 62.755 63.200 0.092 0.000 0.768 114 S HN 1.160 nan 8.310 nan 0.000 0.520 115 S N 1.609 117.373 115.700 0.106 0.000 2.537 115 S HA 0.171 4.642 4.470 0.001 0.000 0.240 115 S C 1.931 176.565 174.600 0.057 0.000 0.981 115 S CA 0.588 58.845 58.200 0.096 0.000 0.948 115 S CB -0.770 62.550 63.200 0.200 0.000 0.759 115 S HN 0.793 nan 8.310 nan 0.000 0.531 116 A N 3.691 126.543 122.820 0.054 0.000 1.915 116 A HA -0.254 4.067 4.320 0.001 0.000 0.220 116 A C 2.155 179.670 177.584 -0.116 0.000 1.198 116 A CA 2.051 54.093 52.037 0.008 0.000 0.647 116 A CB -0.927 18.167 19.000 0.157 0.000 0.825 116 A HN 0.874 nan 8.150 nan 0.000 0.456 117 K N -0.449 119.818 120.400 -0.221 0.000 2.574 117 K HA 0.245 4.566 4.320 0.001 0.000 0.193 117 K C 0.819 177.357 176.600 -0.104 0.000 1.035 117 K CA 0.910 57.068 56.287 -0.214 0.000 0.982 117 K CB -0.304 32.031 32.500 -0.276 0.000 0.795 117 K HN 0.344 nan 8.250 nan 0.000 0.491 118 A N 1.995 124.788 122.820 -0.045 0.000 2.827 118 A HA 0.260 4.581 4.320 0.001 0.000 0.300 118 A C -0.055 177.551 177.584 0.037 0.000 1.237 118 A CA -0.730 51.307 52.037 0.001 0.000 0.964 118 A CB -0.102 18.915 19.000 0.029 0.000 1.143 118 A HN 0.282 nan 8.150 nan 0.000 0.554 119 R N -1.224 119.285 120.500 0.016 0.000 3.989 119 R HA -0.280 4.061 4.340 0.001 0.000 0.335 119 R C 1.127 177.508 176.300 0.134 0.000 1.223 119 R CA 1.233 57.364 56.100 0.051 0.000 0.962 119 R CB -2.354 27.991 30.300 0.076 0.000 1.393 119 R HN 1.838 nan 8.270 nan 0.000 0.554 120 G N 0.377 109.256 108.800 0.133 0.000 2.176 120 G HA2 -0.320 3.640 3.960 0.001 0.000 0.232 120 G HA3 -0.320 3.640 3.960 0.001 0.000 0.232 120 G C -0.165 174.927 174.900 0.320 0.000 0.986 120 G CA 0.253 45.497 45.100 0.239 0.000 0.643 120 G HN 0.532 nan 8.290 nan 0.000 0.522 121 D N 0.170 120.701 120.400 0.218 0.000 2.390 121 D HA 0.426 5.066 4.640 0.001 0.000 0.249 121 D C 1.421 177.831 176.300 0.183 0.000 1.144 121 D CA -0.073 54.040 54.000 0.189 0.000 0.880 121 D CB 0.387 41.257 40.800 0.116 0.000 1.182 121 D HN 0.143 nan 8.370 nan 0.000 0.451 122 L N 3.115 124.465 121.223 0.211 0.000 2.808 122 L HA 0.377 4.717 4.340 0.001 0.000 0.246 122 L C 1.331 178.321 176.870 0.201 0.000 1.153 122 L CA 0.041 55.000 54.840 0.198 0.000 0.956 122 L CB -0.403 41.789 42.059 0.222 0.000 1.270 122 L HN 0.772 nan 8.230 nan 0.000 0.528 123 G N 0.852 109.739 108.800 0.145 0.000 2.804 123 G HA2 -0.156 3.805 3.960 0.001 0.000 0.230 123 G HA3 -0.156 3.805 3.960 0.001 0.000 0.230 123 G C -0.070 174.878 174.900 0.080 0.000 1.386 123 G CA -0.386 44.771 45.100 0.094 0.000 0.875 123 G HN 0.420 nan 8.290 nan 0.000 0.557 124 A N -0.292 122.532 122.820 0.008 0.000 2.340 124 A HA 0.920 5.241 4.320 0.001 0.000 0.268 124 A C -0.005 177.591 177.584 0.021 0.000 1.100 124 A CA 0.857 52.824 52.037 -0.117 0.000 0.803 124 A CB 0.191 19.131 19.000 -0.099 0.000 1.043 124 A HN 2.114 nan 8.150 nan 0.000 0.488 125 F N -0.844 119.135 119.950 0.049 0.000 2.685 125 F HA 0.787 5.315 4.527 0.002 0.000 0.315 125 F C -0.122 175.805 175.800 0.211 0.000 1.126 125 F CA -0.836 57.225 58.000 0.102 0.000 0.950 125 F CB 1.004 40.064 39.000 0.099 0.000 1.360 125 F HN 0.398 nan 8.300 nan 0.000 0.469 126 S N -0.053 115.953 115.700 0.509 0.000 2.747 126 S HA 0.545 5.015 4.470 0.001 0.000 0.300 126 S C -0.540 174.295 174.600 0.391 0.000 1.121 126 S CA -1.002 57.458 58.200 0.434 0.000 0.995 126 S CB 1.087 64.409 63.200 0.203 0.000 1.113 126 S HN 0.497 nan 8.310 nan 0.000 0.547 127 R N 0.673 121.183 120.500 0.018 0.000 2.489 127 R HA 0.344 4.684 4.340 0.001 0.000 0.287 127 R C 1.142 177.427 176.300 -0.025 0.000 1.053 127 R CA 0.974 56.975 56.100 -0.166 0.000 1.036 127 R CB 0.019 30.099 30.300 -0.367 0.000 0.966 127 R HN 1.068 nan 8.270 nan 0.000 0.432 128 G N 1.721 110.515 108.800 -0.010 0.000 2.307 128 G HA2 -0.275 3.686 3.960 0.001 0.000 0.210 128 G HA3 -0.275 3.686 3.960 0.001 0.000 0.210 128 G C 0.802 175.703 174.900 0.003 0.000 1.005 128 G CA 0.204 45.303 45.100 -0.002 0.000 0.634 128 G HN 0.566 nan 8.290 nan 0.000 0.496 129 Q N -0.613 119.201 119.800 0.023 0.000 2.204 129 Q HA 0.301 4.642 4.340 0.001 0.000 0.198 129 Q C 1.063 176.993 176.000 -0.117 0.000 0.946 129 Q CA 0.522 56.313 55.803 -0.019 0.000 0.859 129 Q CB -0.005 28.754 28.738 0.035 0.000 0.946 129 Q HN 0.483 nan 8.270 nan 0.000 0.474 130 M N 0.838 120.336 119.600 -0.169 0.000 2.654 130 M HA 0.281 4.762 4.480 0.001 0.000 0.310 130 M C -0.252 175.960 176.300 -0.146 0.000 1.211 130 M CA -0.425 54.703 55.300 -0.286 0.000 0.947 130 M CB 1.234 33.514 32.600 -0.534 0.000 1.647 130 M HN 0.024 nan 8.290 nan 0.000 0.481 131 Q N 0.743 120.446 119.800 -0.162 0.000 2.304 131 Q HA -0.085 4.256 4.340 0.001 0.000 0.301 131 Q C 0.589 176.598 176.000 0.015 0.000 1.063 131 Q CA 0.326 56.093 55.803 -0.060 0.000 0.947 131 Q CB 0.665 29.368 28.738 -0.058 0.000 1.201 131 Q HN 0.400 nan 8.270 nan 0.000 0.389 132 K N 3.388 123.804 120.400 0.026 0.000 2.063 132 K HA -0.129 4.191 4.320 0.001 0.000 0.208 132 K C -1.052 175.593 176.600 0.075 0.000 1.048 132 K CA 1.619 57.933 56.287 0.045 0.000 0.928 132 K CB -0.815 31.700 32.500 0.026 0.000 0.713 132 K HN 0.398 nan 8.250 nan 0.000 0.442 133 P HA -0.061 nan 4.420 nan 0.000 0.217 133 P C 1.037 178.380 177.300 0.071 0.000 1.151 133 P CA 0.777 63.920 63.100 0.071 0.000 0.828 133 P CB -0.048 31.699 31.700 0.079 0.000 0.788 134 F N 1.338 121.232 119.950 -0.094 0.000 2.095 134 F HA -0.198 4.330 4.527 0.002 0.000 0.298 134 F C 2.327 178.128 175.800 0.002 0.000 1.104 134 F CA 1.756 59.679 58.000 -0.127 0.000 1.232 134 F CB -0.510 38.331 39.000 -0.265 0.000 0.987 134 F HN -0.087 nan 8.300 nan 0.000 0.475 135 E N -0.139 120.261 120.200 0.334 0.000 2.051 135 E HA -0.243 4.107 4.350 0.001 0.000 0.192 135 E C 1.869 178.685 176.600 0.361 0.000 0.991 135 E CA 1.650 58.290 56.400 0.400 0.000 0.799 135 E CB -0.329 29.527 29.700 0.260 0.000 0.748 135 E HN 0.372 nan 8.360 nan 0.000 0.449 136 D N 0.314 120.824 120.400 0.184 0.000 2.149 136 D HA -0.161 4.479 4.640 0.001 0.000 0.198 136 D C 1.792 178.155 176.300 0.105 0.000 0.990 136 D CA 1.425 55.502 54.000 0.129 0.000 0.839 136 D CB -0.198 40.641 40.800 0.064 0.000 0.948 136 D HN 0.328 nan 8.370 nan 0.000 0.460 137 A N 0.529 123.371 122.820 0.037 0.000 1.872 137 A HA -0.100 4.221 4.320 0.001 0.000 0.214 137 A C 2.459 180.014 177.584 -0.049 0.000 1.187 137 A CA 1.578 53.585 52.037 -0.051 0.000 0.614 137 A CB -0.483 18.438 19.000 -0.132 0.000 0.826 137 A HN 0.149 nan 8.150 nan 0.000 0.442 138 S N -0.585 115.093 115.700 -0.038 0.000 2.370 138 S HA -0.142 4.328 4.470 0.001 0.000 0.226 138 S C 1.482 176.040 174.600 -0.069 0.000 1.033 138 S CA 1.593 59.771 58.200 -0.037 0.000 1.011 138 S CB -0.513 62.805 63.200 0.197 0.000 0.852 138 S HN 0.532 nan 8.310 nan 0.000 0.457 139 F N 1.060 121.040 119.950 0.050 0.000 2.710 139 F HA 0.256 4.784 4.527 0.001 0.000 0.298 139 F C 2.184 177.987 175.800 0.005 0.000 1.137 139 F CA 0.392 58.412 58.000 0.033 0.000 1.444 139 F CB -0.160 38.875 39.000 0.058 0.000 1.111 139 F HN 0.184 nan 8.300 nan 0.000 0.580 140 A N -0.397 122.492 122.820 0.116 0.000 2.195 140 A HA 0.237 4.558 4.320 0.001 0.000 0.210 140 A C 0.963 178.562 177.584 0.025 0.000 1.165 140 A CA 0.026 52.090 52.037 0.045 0.000 0.806 140 A CB -0.415 18.566 19.000 -0.032 0.000 0.847 140 A HN 0.161 nan 8.150 nan 0.000 0.482 141 L N -0.046 121.173 121.223 -0.007 0.000 2.456 141 L HA 0.386 4.727 4.340 0.001 0.000 0.257 141 L C 0.511 177.379 176.870 -0.004 0.000 1.162 141 L CA -0.434 54.404 54.840 -0.003 0.000 0.808 141 L CB 0.644 42.670 42.059 -0.054 0.000 1.136 141 L HN 0.239 nan 8.230 nan 0.000 0.466 142 R N -0.408 120.100 120.500 0.014 0.000 2.732 142 R HA 0.368 4.709 4.340 0.001 0.000 0.278 142 R C -0.683 175.592 176.300 -0.042 0.000 0.976 142 R CA -0.778 55.315 56.100 -0.012 0.000 0.963 142 R CB 1.716 32.023 30.300 0.011 0.000 1.150 142 R HN 0.531 nan 8.270 nan 0.000 0.478 143 T N 1.240 115.757 114.554 -0.061 0.000 2.903 143 T HA 0.054 4.405 4.350 0.001 0.000 0.299 143 T C 1.316 175.983 174.700 -0.056 0.000 1.041 143 T CA 1.698 63.754 62.100 -0.073 0.000 1.138 143 T CB 0.317 69.144 68.868 -0.067 0.000 1.040 143 T HN 0.912 nan 8.240 nan 0.000 0.524 144 G N 2.784 111.544 108.800 -0.066 0.000 2.299 144 G HA2 -0.224 3.737 3.960 0.001 0.000 0.237 144 G HA3 -0.224 3.737 3.960 0.001 0.000 0.237 144 G C -0.006 174.866 174.900 -0.046 0.000 1.027 144 G CA 0.103 45.171 45.100 -0.053 0.000 0.619 144 G HN 0.721 nan 8.290 nan 0.000 0.513 145 E N 0.424 120.603 120.200 -0.034 0.000 2.349 145 E HA 0.607 4.958 4.350 0.001 0.000 0.265 145 E C 0.195 176.773 176.600 -0.037 0.000 1.064 145 E CA -0.274 56.124 56.400 -0.003 0.000 0.886 145 E CB 1.188 30.918 29.700 0.049 0.000 1.036 145 E HN 0.395 nan 8.360 nan 0.000 0.413 146 M N 1.758 121.355 119.600 -0.006 0.000 2.528 146 M HA 0.263 4.744 4.480 0.001 0.000 0.321 146 M C -0.360 175.946 176.300 0.011 0.000 1.153 146 M CA -0.487 54.798 55.300 -0.023 0.000 0.951 146 M CB 1.645 34.248 32.600 0.005 0.000 1.705 146 M HN 0.610 nan 8.290 nan 0.000 0.451 147 S N 2.562 118.258 115.700 -0.006 0.000 2.669 147 S HA 0.750 5.220 4.470 0.001 0.000 0.270 147 S C 0.322 174.935 174.600 0.022 0.000 1.225 147 S CA -0.377 57.813 58.200 -0.016 0.000 0.991 147 S CB 1.152 64.319 63.200 -0.055 0.000 0.987 147 S HN 0.872 nan 8.310 nan 0.000 0.552 148 G N -0.035 108.769 108.800 0.005 0.000 2.494 148 G HA2 0.513 4.474 3.960 0.001 0.000 0.270 148 G HA3 0.513 4.474 3.960 0.001 0.000 0.270 148 G C -2.914 172.002 174.900 0.026 0.000 1.423 148 G CA -1.760 43.356 45.100 0.027 0.000 1.055 148 G HN 0.605 nan 8.290 nan 0.000 0.536 149 P HA 0.280 nan 4.420 nan 0.000 0.267 149 P C -0.649 176.604 177.300 -0.078 0.000 1.209 149 P CA -0.076 62.978 63.100 -0.077 0.000 0.763 149 P CB 1.188 32.819 31.700 -0.116 0.000 0.816 150 V N 5.645 125.500 119.914 -0.099 0.000 2.495 150 V HA 0.413 4.534 4.120 0.001 0.000 0.298 150 V C -0.293 175.791 176.094 -0.016 0.000 1.031 150 V CA -0.415 61.895 62.300 0.016 0.000 0.871 150 V CB 0.960 32.774 31.823 -0.014 0.000 0.988 150 V HN 0.317 nan 8.190 nan 0.000 0.432 151 F N 3.032 123.048 119.950 0.110 0.000 2.421 151 F HA 0.758 5.285 4.527 0.001 0.000 0.337 151 F C 0.721 176.587 175.800 0.109 0.000 1.105 151 F CA -0.317 57.773 58.000 0.150 0.000 1.049 151 F CB 2.047 41.117 39.000 0.117 0.000 1.139 151 F HN 0.604 nan 8.300 nan 0.000 0.479 152 T N -2.435 112.307 114.554 0.313 0.000 2.778 152 T HA 0.280 4.630 4.350 0.001 0.000 0.293 152 T C 0.219 175.046 174.700 0.213 0.000 1.144 152 T CA -0.813 61.405 62.100 0.198 0.000 1.010 152 T CB 1.551 70.482 68.868 0.104 0.000 1.325 152 T HN 0.347 nan 8.240 nan 0.000 0.515 153 D N 0.443 120.928 120.400 0.141 0.000 2.310 153 D HA 0.009 4.649 4.640 0.001 0.000 0.212 153 D C 1.932 178.288 176.300 0.093 0.000 0.965 153 D CA 0.869 54.939 54.000 0.116 0.000 0.879 153 D CB -0.070 40.774 40.800 0.074 0.000 0.921 153 D HN 0.484 nan 8.370 nan 0.000 0.510 154 S N -0.665 115.112 115.700 0.127 0.000 2.395 154 S HA 0.231 4.702 4.470 0.001 0.000 0.225 154 S C 1.350 175.940 174.600 -0.016 0.000 1.027 154 S CA 0.804 59.054 58.200 0.084 0.000 0.965 154 S CB 0.703 64.004 63.200 0.169 0.000 0.812 154 S HN 0.491 nan 8.310 nan 0.000 0.482 155 G N 0.465 109.318 108.800 0.089 0.000 2.553 155 G HA2 0.227 4.187 3.960 0.001 0.000 0.106 155 G HA3 0.227 4.187 3.960 0.001 0.000 0.106 155 G C -1.759 173.249 174.900 0.179 0.000 1.126 155 G CA -0.865 44.208 45.100 -0.045 0.000 1.075 155 G HN 0.202 nan 8.290 nan 0.000 0.472 156 I N 1.491 122.086 120.570 0.042 0.000 2.406 156 I HA 0.558 4.728 4.170 0.001 0.000 0.290 156 I C -0.722 175.405 176.117 0.016 0.000 0.999 156 I CA -0.817 60.449 61.300 -0.056 0.000 1.124 156 I CB 1.963 39.791 38.000 -0.286 0.000 1.289 156 I HN 0.388 nan 8.210 nan 0.000 0.441 157 H N 5.462 124.517 119.070 -0.025 0.000 2.573 157 H HA 0.634 5.190 4.556 0.001 0.000 0.351 157 H C -0.665 174.708 175.328 0.074 0.000 1.163 157 H CA -0.658 55.466 56.048 0.127 0.000 1.205 157 H CB 1.830 31.775 29.762 0.304 0.000 1.605 157 H HN 0.399 nan 8.280 nan 0.000 0.525 158 I N 3.549 124.277 120.570 0.263 0.000 2.382 158 I HA 0.228 4.399 4.170 0.001 0.000 0.286 158 I C -0.558 175.788 176.117 0.382 0.000 1.002 158 I CA -0.591 60.874 61.300 0.274 0.000 1.135 158 I CB 1.054 39.240 38.000 0.310 0.000 1.288 158 I HN 0.283 nan 8.210 nan 0.000 0.448 159 I N 6.729 127.401 120.570 0.170 0.000 2.359 159 I HA 0.380 4.551 4.170 0.001 0.000 0.294 159 I C -0.470 175.593 176.117 -0.089 0.000 0.987 159 I CA -0.805 60.524 61.300 0.049 0.000 1.225 159 I CB 1.536 39.397 38.000 -0.231 0.000 1.366 159 I HN 0.376 nan 8.210 nan 0.000 0.466 160 L N 6.854 127.910 121.223 -0.278 0.000 2.305 160 L HA 0.483 4.824 4.340 0.001 0.000 0.284 160 L C -0.008 176.714 176.870 -0.246 0.000 1.013 160 L CA -0.345 54.236 54.840 -0.431 0.000 0.819 160 L CB 1.226 42.688 42.059 -0.996 0.000 1.227 160 L HN 0.598 nan 8.230 nan 0.000 0.417 161 R N 2.275 122.667 120.500 -0.181 0.000 2.221 161 R HA 0.314 4.655 4.340 0.001 0.000 0.327 161 R C 0.533 176.747 176.300 -0.143 0.000 1.033 161 R CA 0.658 56.667 56.100 -0.152 0.000 0.887 161 R CB 0.895 31.107 30.300 -0.146 0.000 1.057 161 R HN 0.910 nan 8.270 nan 0.000 0.455 162 T N -0.250 114.224 114.554 -0.133 0.000 3.015 162 T HA 0.236 4.587 4.350 0.001 0.000 0.250 162 T C 0.299 174.938 174.700 -0.101 0.000 1.057 162 T CA 0.092 62.129 62.100 -0.106 0.000 1.066 162 T CB 0.405 69.225 68.868 -0.079 0.000 0.959 162 T HN 0.624 nan 8.240 nan 0.000 0.488 163 E N 0.000 120.120 120.200 -0.134 0.000 2.725 163 E HA 0.000 4.351 4.350 0.001 0.000 0.291 163 E CA 0.000 56.322 56.400 -0.130 0.000 0.976 163 E CB 0.000 29.632 29.700 -0.113 0.000 0.812 163 E HN 0.000 nan 8.360 nan 0.000 0.440