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 2zr6_1_A DATA FIRST_RESID 6 DATA SEQUENCE KLPPGWEKAM SRSSGRVYYF 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 0.000 176.655 176.600 0.091 0.000 0.988 6 K CA 0.000 56.324 56.287 0.062 0.000 0.838 6 K CB 0.000 32.529 32.500 0.048 0.000 1.064 7 L N 0.730 122.003 121.223 0.084 0.000 0.616 7 L HA -0.143 4.198 4.340 0.001 0.000 0.357 7 L C -2.565 174.405 176.870 0.166 0.000 1.004 7 L CA -0.783 54.129 54.840 0.120 0.000 1.223 7 L CB -1.040 41.151 42.059 0.220 0.000 0.132 7 L HN 0.499 nan 8.230 nan 0.000 0.117 8 P HA 0.189 nan 4.420 nan 0.000 0.285 8 P C -2.425 175.016 177.300 0.235 0.000 1.282 8 P CA -0.737 62.504 63.100 0.234 0.000 0.778 8 P CB -0.007 31.874 31.700 0.300 0.000 1.222 9 P HA 0.093 nan 4.420 nan 0.000 0.267 9 P C 0.731 177.957 177.300 -0.123 0.000 1.205 9 P CA 1.328 64.440 63.100 0.021 0.000 0.765 9 P CB -0.147 31.550 31.700 -0.005 0.000 0.828 10 G N 1.162 109.851 108.800 -0.184 0.000 2.168 10 G HA2 -0.250 3.711 3.960 0.001 0.000 0.263 10 G HA3 -0.250 3.711 3.960 0.001 0.000 0.263 10 G C -0.426 174.199 174.900 -0.459 0.000 0.977 10 G CA -0.511 44.257 45.100 -0.553 0.000 0.659 10 G HN 0.439 nan 8.290 nan 0.000 0.533 11 W N 1.124 122.377 121.300 -0.079 0.000 2.316 11 W HA 0.646 5.307 4.660 0.002 0.000 0.308 11 W C 0.560 177.112 176.519 0.056 0.000 1.106 11 W CA -0.606 56.736 57.345 -0.005 0.000 1.262 11 W CB 0.850 30.338 29.460 0.048 0.000 1.233 11 W HN 0.263 nan 8.180 nan 0.000 0.447 12 E N 3.083 123.501 120.200 0.363 0.000 2.339 12 E HA 0.458 4.809 4.350 0.001 0.000 0.262 12 E C -1.051 175.580 176.600 0.051 0.000 0.934 12 E CA -0.850 55.669 56.400 0.199 0.000 0.802 12 E CB 2.000 31.828 29.700 0.213 0.000 1.275 12 E HN 0.352 nan 8.360 nan 0.000 0.427 13 K N 0.333 120.636 120.400 -0.162 0.000 2.316 13 K HA 0.838 5.159 4.320 0.001 0.000 0.234 13 K C -1.256 175.132 176.600 -0.352 0.000 1.054 13 K CA -0.059 55.956 56.287 -0.455 0.000 0.879 13 K CB 1.837 33.995 32.500 -0.570 0.000 1.252 13 K HN 0.613 nan 8.250 nan 0.000 0.471 14 A N 0.421 122.972 122.820 -0.449 0.000 2.908 14 A HA 0.367 4.688 4.320 0.001 0.000 0.272 14 A C -1.929 175.546 177.584 -0.181 0.000 1.010 14 A CA -0.763 51.105 52.037 -0.282 0.000 0.545 14 A CB 0.337 19.192 19.000 -0.241 0.000 1.617 14 A HN 0.562 nan 8.150 nan 0.000 0.770 15 M N 0.856 120.493 119.600 0.061 0.000 2.284 15 M HA 0.467 4.948 4.480 0.001 0.000 0.281 15 M C -0.129 176.362 176.300 0.318 0.000 1.083 15 M CA -0.267 55.224 55.300 0.318 0.000 0.965 15 M CB 2.158 34.864 32.600 0.177 0.000 1.717 15 M HN 0.915 nan 8.290 nan 0.000 0.479 16 S N 1.920 117.826 115.700 0.343 0.000 2.584 16 S HA 0.398 4.869 4.470 0.001 0.000 0.270 16 S C 0.293 174.931 174.600 0.063 0.000 1.346 16 S CA -0.228 58.037 58.200 0.108 0.000 1.018 16 S CB 0.698 63.850 63.200 -0.080 0.000 0.899 16 S HN 0.667 nan 8.310 nan 0.000 0.542 17 R N 1.715 122.229 120.500 0.023 0.000 2.919 17 R HA 0.018 4.359 4.340 0.001 0.000 0.271 17 R C 1.037 177.350 176.300 0.022 0.000 0.995 17 R CA 0.644 56.754 56.100 0.016 0.000 1.158 17 R CB -0.162 30.137 30.300 -0.001 0.000 1.071 17 R HN 0.789 nan 8.270 nan 0.000 0.476 18 S N 0.189 115.900 115.700 0.019 0.000 3.262 18 S HA -0.198 4.273 4.470 0.001 0.000 0.367 18 S C -0.668 173.950 174.600 0.029 0.000 0.914 18 S CA 1.223 59.435 58.200 0.020 0.000 1.249 18 S CB -1.345 61.862 63.200 0.013 0.000 0.872 18 S HN 0.761 nan 8.310 nan 0.000 0.467 19 S N -1.793 113.933 115.700 0.043 0.000 2.574 19 S HA 0.426 4.897 4.470 0.001 0.000 0.331 19 S C -0.386 174.267 174.600 0.088 0.000 0.901 19 S CA -0.493 57.742 58.200 0.058 0.000 0.834 19 S CB 0.139 63.374 63.200 0.059 0.000 1.102 19 S HN 0.884 nan 8.310 nan 0.000 0.473 20 G N 2.506 111.357 108.800 0.086 0.000 2.690 20 G HA2 0.487 4.448 3.960 0.001 0.000 0.294 20 G HA3 0.487 4.448 3.960 0.001 0.000 0.294 20 G C -0.196 174.801 174.900 0.161 0.000 0.793 20 G CA -0.525 44.641 45.100 0.110 0.000 1.818 20 G HN 0.626 nan 8.290 nan 0.000 0.515 21 R N 1.283 121.936 120.500 0.255 0.000 2.409 21 R HA 0.367 4.708 4.340 0.001 0.000 0.313 21 R C -0.429 176.205 176.300 0.556 0.000 0.953 21 R CA -0.659 55.705 56.100 0.440 0.000 0.849 21 R CB 2.031 32.694 30.300 0.604 0.000 1.171 21 R HN 0.206 nan 8.270 nan 0.000 0.458 22 V N 5.423 125.628 119.914 0.485 0.000 2.387 22 V HA 0.317 4.438 4.120 0.001 0.000 0.260 22 V C -0.375 176.063 176.094 0.573 0.000 1.054 22 V CA -0.353 62.175 62.300 0.381 0.000 0.967 22 V CB -0.925 31.037 31.823 0.231 0.000 1.036 22 V HN 0.735 nan 8.190 nan 0.000 0.481 23 Y N 3.499 123.918 120.300 0.198 0.000 2.876 23 Y HA 0.818 5.368 4.550 0.001 0.000 0.317 23 Y C -1.669 174.261 175.900 0.051 0.000 1.369 23 Y CA -2.554 55.671 58.100 0.208 0.000 1.101 23 Y CB 1.242 39.614 38.460 -0.147 0.000 1.346 23 Y HN 0.286 nan 8.280 nan 0.000 0.505 24 Y N 1.376 121.714 120.300 0.063 0.000 2.328 24 Y HA 0.527 5.077 4.550 0.001 0.000 0.336 24 Y C -0.894 175.294 175.900 0.481 0.000 0.960 24 Y CA -1.250 56.915 58.100 0.108 0.000 1.134 24 Y CB 1.435 39.870 38.460 -0.042 0.000 1.166 24 Y HN 0.624 nan 8.280 nan 0.000 0.464 25 F N 3.250 123.365 119.950 0.274 0.000 2.541 25 F HA 0.593 5.121 4.527 0.001 0.000 0.331 25 F C -0.757 175.106 175.800 0.105 0.000 1.057 25 F CA -1.088 57.070 58.000 0.263 0.000 0.975 25 F CB 1.512 40.566 39.000 0.089 0.000 1.246 25 F HN 0.440 nan 8.300 nan 0.000 0.484 26 N N 1.799 119.653 118.700 -1.411 0.000 2.558 26 N HA 0.095 4.836 4.740 0.001 0.000 0.285 26 N C 0.267 174.935 175.510 -1.403 0.000 1.112 26 N CA -0.323 51.901 53.050 -1.376 0.000 0.857 26 N CB 0.534 37.955 38.487 -1.777 0.000 1.376 26 N HN 0.853 nan 8.380 nan 0.000 0.526 27 H N 3.106 121.746 119.070 -0.716 0.000 2.567 27 H HA 0.041 4.598 4.556 0.001 0.000 0.276 27 H C 0.757 175.955 175.328 -0.216 0.000 1.016 27 H CA 0.288 56.167 56.048 -0.283 0.000 1.186 27 H CB 0.701 30.490 29.762 0.046 0.000 1.351 27 H HN 0.382 nan 8.280 nan 0.000 0.605 28 I N 1.675 121.917 120.570 -0.547 0.000 2.927 28 I HA -0.093 4.078 4.170 0.001 0.000 0.268 28 I C 2.380 178.334 176.117 -0.272 0.000 1.153 28 I CA 1.343 62.446 61.300 -0.328 0.000 1.459 28 I CB -0.609 37.169 38.000 -0.369 0.000 1.149 28 I HN 0.385 nan 8.210 nan 0.000 0.443 29 T N -2.854 111.452 114.554 -0.413 0.000 3.021 29 T HA 0.130 4.481 4.350 0.001 0.000 0.245 29 T C 0.883 175.429 174.700 -0.256 0.000 1.028 29 T CA 0.697 62.599 62.100 -0.330 0.000 1.139 29 T CB -0.093 68.527 68.868 -0.413 0.000 0.884 29 T HN 0.314 nan 8.240 nan 0.000 0.457 30 N N 0.812 119.267 118.700 -0.407 0.000 2.926 30 N HA -0.091 4.650 4.740 0.001 0.000 0.249 30 N C -0.286 175.164 175.510 -0.099 0.000 1.100 30 N CA -0.027 52.908 53.050 -0.193 0.000 0.777 30 N CB -1.395 37.149 38.487 0.095 0.000 1.112 30 N HN 0.779 nan 8.380 nan 0.000 0.552 31 A N 0.548 123.197 122.820 -0.285 0.000 2.331 31 A HA 0.700 5.021 4.320 0.001 0.000 0.283 31 A C 0.180 177.811 177.584 0.078 0.000 1.142 31 A CA 0.087 52.080 52.037 -0.073 0.000 0.812 31 A CB 0.777 19.723 19.000 -0.090 0.000 1.074 31 A HN 0.165 nan 8.150 nan 0.000 0.497 32 S N 1.464 117.309 115.700 0.241 0.000 2.521 32 S HA 0.703 5.174 4.470 0.001 0.000 0.295 32 S C -0.632 174.085 174.600 0.195 0.000 1.098 32 S CA -0.740 57.672 58.200 0.353 0.000 0.999 32 S CB 1.521 64.869 63.200 0.246 0.000 1.034 32 S HN 0.893 nan 8.310 nan 0.000 0.483 33 Q N 0.803 120.728 119.800 0.208 0.000 2.578 33 Q HA 0.363 4.704 4.340 0.001 0.000 0.284 33 Q C -0.944 175.050 176.000 -0.010 0.000 0.960 33 Q CA -1.021 54.782 55.803 -0.000 0.000 0.809 33 Q CB 0.431 29.222 28.738 0.088 0.000 1.462 33 Q HN 0.610 nan 8.270 nan 0.000 0.392 34 W N 0.822 122.241 121.300 0.197 0.000 2.488 34 W HA 0.105 4.766 4.660 0.002 0.000 0.304 34 W C 0.256 176.814 176.519 0.065 0.000 1.175 34 W CA 0.406 57.872 57.345 0.201 0.000 1.365 34 W CB 0.144 29.678 29.460 0.123 0.000 1.131 34 W HN 0.612 nan 8.180 nan 0.000 0.520 35 E N 1.034 121.339 120.200 0.176 0.000 2.492 35 E HA -0.055 4.296 4.350 0.001 0.000 0.266 35 E C 0.129 176.465 176.600 -0.440 0.000 1.047 35 E CA 0.215 56.571 56.400 -0.074 0.000 0.968 35 E CB 0.218 29.880 29.700 -0.063 0.000 0.960 35 E HN -0.061 nan 8.360 nan 0.000 0.452 36 R N 3.135 123.286 120.500 -0.582 0.000 2.340 36 R HA 0.099 4.440 4.340 0.001 0.000 0.300 36 R C -1.404 174.474 176.300 -0.704 0.000 1.069 36 R CA -1.464 54.038 56.100 -0.996 0.000 0.984 36 R CB 0.491 30.392 30.300 -0.665 0.000 1.003 36 R HN 0.452 nan 8.270 nan 0.000 0.459 37 P HA -0.129 nan 4.420 nan 0.000 0.214 37 P C -0.035 177.026 177.300 -0.398 0.000 1.163 37 P CA 1.150 63.790 63.100 -0.767 0.000 0.883 37 P CB 0.180 30.971 31.700 -1.515 0.000 0.788 38 S N -1.586 113.926 115.700 -0.312 0.000 2.599 38 S HA 0.726 5.197 4.470 0.001 0.000 0.294 38 S C 0.023 174.547 174.600 -0.126 0.000 1.094 38 S CA -0.448 57.655 58.200 -0.162 0.000 0.931 38 S CB 2.138 65.285 63.200 -0.089 0.000 1.093 38 S HN 0.254 nan 8.310 nan 0.000 0.488 46 K N 2.110 122.512 120.400 0.003 0.000 2.613 46 K HA 0.408 4.729 4.320 0.001 0.000 0.248 46 K C -0.567 176.039 176.600 0.009 0.000 0.959 46 K CA -0.825 55.465 56.287 0.005 0.000 0.855 46 K CB 1.189 33.690 32.500 0.003 0.000 1.143 46 K HN 0.613 nan 8.250 nan 0.000 0.437 47 N N 2.110 120.815 118.700 0.010 0.000 2.457 47 N HA 0.434 5.175 4.740 0.001 0.000 0.290 47 N C 0.569 176.086 175.510 0.011 0.000 1.232 47 N CA 0.047 53.105 53.050 0.013 0.000 0.852 47 N CB 1.625 40.120 38.487 0.013 0.000 1.313 47 N HN 0.626 nan 8.380 nan 0.000 0.522 48 G N -0.586 108.222 108.800 0.013 0.000 2.199 48 G HA2 -0.391 3.570 3.960 0.001 0.000 0.254 48 G HA3 -0.391 3.570 3.960 0.001 0.000 0.254 48 G C 0.673 175.579 174.900 0.011 0.000 0.982 48 G CA 0.823 45.929 45.100 0.010 0.000 0.632 48 G HN 0.787 nan 8.290 nan 0.000 0.529 49 Q N 0.100 119.908 119.800 0.013 0.000 1.800 49 Q HA 0.197 4.538 4.340 0.001 0.000 0.289 49 Q C 2.200 178.210 176.000 0.016 0.000 1.015 49 Q CA 3.494 59.306 55.803 0.014 0.000 0.890 49 Q CB -0.444 28.304 28.738 0.018 0.000 0.958 49 Q HN 2.031 nan 8.270 nan 0.000 0.416 50 G N 0.339 109.151 108.800 0.021 0.000 2.848 50 G HA2 -0.300 3.661 3.960 0.001 0.000 0.246 50 G HA3 -0.300 3.661 3.960 0.001 0.000 0.246 50 G C -0.945 173.975 174.900 0.034 0.000 1.374 50 G CA 0.220 45.333 45.100 0.022 0.000 0.982 50 G HN 0.740 nan 8.290 nan 0.000 0.563 51 E N 0.452 120.674 120.200 0.037 0.000 2.390 51 E HA 0.645 4.996 4.350 0.001 0.000 0.280 51 E C -2.822 173.823 176.600 0.075 0.000 0.992 51 E CA -1.470 54.974 56.400 0.074 0.000 0.790 51 E CB 2.101 31.869 29.700 0.112 0.000 1.248 51 E HN 0.642 nan 8.360 nan 0.000 0.447 52 P HA 0.218 nan 4.420 nan 0.000 0.273 52 P C -0.601 176.774 177.300 0.125 0.000 1.250 52 P CA -0.622 62.529 63.100 0.086 0.000 0.793 52 P CB 0.807 32.544 31.700 0.061 0.000 1.011 53 A N 1.145 124.013 122.820 0.080 0.000 3.282 53 A HA 0.422 4.743 4.320 0.001 0.000 0.287 53 A C 0.416 178.067 177.584 0.111 0.000 1.366 53 A CA -0.336 51.737 52.037 0.059 0.000 1.069 53 A CB -0.762 18.244 19.000 0.011 0.000 1.109 53 A HN 0.629 nan 8.150 nan 0.000 0.638 54 R N -0.715 119.930 120.500 0.241 0.000 7.329 54 R HA 0.222 4.563 4.340 0.001 0.000 0.254 54 R C -1.887 174.384 176.300 -0.049 0.000 0.844 54 R CA 0.148 56.333 56.100 0.142 0.000 1.839 54 R CB -0.079 30.252 30.300 0.050 0.000 1.160 54 R HN 0.739 nan 8.270 nan 0.000 0.883 55 V N 0.585 120.279 119.914 -0.367 0.000 3.130 55 V HA 0.771 4.892 4.120 0.001 0.000 0.310 55 V C -0.930 174.798 176.094 -0.610 0.000 1.158 55 V CA -1.120 60.858 62.300 -0.538 0.000 1.029 55 V CB 2.056 33.390 31.823 -0.816 0.000 1.057 55 V HN 0.815 nan 8.190 nan 0.000 0.436 56 R N 0.895 121.171 120.500 -0.372 0.000 2.387 56 R HA 0.780 5.121 4.340 0.001 0.000 0.314 56 R C -1.128 175.098 176.300 -0.124 0.000 0.958 56 R CA -0.154 55.821 56.100 -0.208 0.000 0.846 56 R CB 1.416 31.660 30.300 -0.093 0.000 1.147 56 R HN 1.016 nan 8.270 nan 0.000 0.447 57 C N 0.713 120.058 119.300 0.075 0.000 3.082 57 C HA 0.782 5.242 4.460 0.001 0.000 0.384 57 C C -0.589 174.502 174.990 0.169 0.000 1.832 57 C CA -0.362 58.732 59.018 0.126 0.000 1.605 57 C CB 2.249 30.162 27.740 0.290 0.000 2.303 57 C HN 0.850 nan 8.230 nan 0.000 0.473 58 S N -0.151 115.654 115.700 0.174 0.000 2.558 58 S HA 0.642 5.113 4.470 0.001 0.000 0.277 58 S C -1.753 173.073 174.600 0.376 0.000 1.143 58 S CA -0.457 57.881 58.200 0.231 0.000 0.865 58 S CB 1.322 64.515 63.200 -0.011 0.000 1.102 58 S HN 0.967 nan 8.310 nan 0.000 0.454 59 H N 0.551 119.881 119.070 0.433 0.000 3.014 59 H HA 0.624 5.181 4.556 0.001 0.000 0.337 59 H C -1.925 173.677 175.328 0.458 0.000 1.320 59 H CA -1.065 55.342 56.048 0.598 0.000 1.128 59 H CB 0.839 30.976 29.762 0.624 0.000 1.862 59 H HN 0.617 nan 8.280 nan 0.000 0.536 60 L N 2.903 124.151 121.223 0.043 0.000 2.366 60 L HA 0.355 4.696 4.340 0.001 0.000 0.266 60 L C -1.386 175.340 176.870 -0.241 0.000 1.010 60 L CA -1.070 53.594 54.840 -0.294 0.000 0.879 60 L CB 0.587 42.352 42.059 -0.490 0.000 1.228 60 L HN 0.497 nan 8.230 nan 0.000 0.439 61 L N 6.050 127.048 121.223 -0.375 0.000 2.281 61 L HA 0.458 4.799 4.340 0.001 0.000 0.285 61 L C -0.967 175.789 176.870 -0.191 0.000 1.074 61 L CA 0.169 54.805 54.840 -0.340 0.000 0.817 61 L CB 1.475 43.283 42.059 -0.419 0.000 1.168 61 L HN 0.345 nan 8.230 nan 0.000 0.434 62 V N 6.230 126.064 119.914 -0.132 0.000 2.334 62 V HA 0.402 4.523 4.120 0.001 0.000 0.281 62 V C 0.328 176.363 176.094 -0.099 0.000 1.016 62 V CA -0.762 61.500 62.300 -0.063 0.000 0.832 62 V CB 1.032 32.874 31.823 0.032 0.000 0.999 62 V HN 0.740 nan 8.190 nan 0.000 0.439 63 K N 3.047 123.377 120.400 -0.116 0.000 2.107 63 K HA 0.552 4.873 4.320 0.001 0.000 0.251 63 K C -0.278 176.267 176.600 -0.092 0.000 1.012 63 K CA -0.502 55.677 56.287 -0.180 0.000 0.920 63 K CB 0.926 33.343 32.500 -0.137 0.000 1.033 63 K HN 0.935 nan 8.250 nan 0.000 0.478 64 H N -2.436 116.657 119.070 0.038 0.000 3.436 64 H HA 0.260 4.817 4.556 0.001 0.000 0.312 64 H C 0.869 176.216 175.328 0.031 0.000 1.675 64 H CA -0.534 55.535 56.048 0.035 0.000 1.361 64 H CB 0.025 29.822 29.762 0.059 0.000 1.731 64 H HN 0.466 nan 8.280 nan 0.000 0.732 65 S N -1.076 114.810 115.700 0.310 0.000 2.357 65 S HA -0.153 4.318 4.470 0.001 0.000 0.221 65 S C 1.261 175.983 174.600 0.204 0.000 1.031 65 S CA 1.076 59.379 58.200 0.173 0.000 0.982 65 S CB -0.655 62.583 63.200 0.064 0.000 0.853 65 S HN 0.651 nan 8.310 nan 0.000 0.458 66 Q N 1.898 121.823 119.800 0.207 0.000 2.344 66 Q HA 0.274 4.615 4.340 0.001 0.000 0.212 66 Q C -0.333 175.868 176.000 0.334 0.000 0.943 66 Q CA -0.214 55.688 55.803 0.166 0.000 0.955 66 Q CB -0.028 28.711 28.738 0.002 0.000 1.000 66 Q HN 0.462 nan 8.270 nan 0.000 0.488 67 S N 0.450 116.363 115.700 0.357 0.000 2.580 67 S HA 0.081 4.552 4.470 0.001 0.000 0.274 67 S C 1.172 175.832 174.600 0.101 0.000 1.329 67 S CA -0.642 57.645 58.200 0.146 0.000 1.036 67 S CB 1.132 64.316 63.200 -0.027 0.000 0.919 67 S HN 0.488 nan 8.310 nan 0.000 0.515 68 R N 2.581 123.126 120.500 0.075 0.000 2.132 68 R HA -0.141 4.200 4.340 0.001 0.000 0.233 68 R C 1.083 177.409 176.300 0.043 0.000 1.125 68 R CA 1.280 57.414 56.100 0.056 0.000 0.914 68 R CB -0.176 30.151 30.300 0.045 0.000 0.845 68 R HN 0.491 nan 8.270 nan 0.000 0.431 69 R N 2.466 122.985 120.500 0.033 0.000 2.755 69 R HA 0.212 4.553 4.340 0.001 0.000 0.268 69 R C -1.993 174.320 176.300 0.022 0.000 1.295 69 R CA -2.038 54.077 56.100 0.026 0.000 1.379 69 R CB 0.956 31.270 30.300 0.023 0.000 1.170 69 R HN 0.262 nan 8.270 nan 0.000 0.584 70 P HA -0.046 nan 4.420 nan 0.000 0.297 70 P C -0.823 176.483 177.300 0.010 0.000 1.544 70 P CA 0.573 63.690 63.100 0.028 0.000 0.798 70 P CB 0.048 31.775 31.700 0.045 0.000 1.757 71 S N -0.118 115.584 115.700 0.003 0.000 2.566 71 S HA 0.570 5.041 4.470 0.001 0.000 0.273 71 S C -0.876 173.722 174.600 -0.003 0.000 1.157 71 S CA -0.348 57.850 58.200 -0.003 0.000 0.938 71 S CB 1.274 64.480 63.200 0.009 0.000 1.087 71 S HN 0.228 nan 8.310 nan 0.000 0.474 72 S N 4.355 120.037 115.700 -0.030 0.000 2.579 72 S HA 0.475 4.946 4.470 0.001 0.000 0.272 72 S C 0.873 175.437 174.600 -0.060 0.000 1.141 72 S CA -0.809 57.378 58.200 -0.022 0.000 0.843 72 S CB 0.463 63.609 63.200 -0.090 0.000 1.122 72 S HN 1.216 nan 8.310 nan 0.000 0.468 73 W N 1.597 122.890 121.300 -0.012 0.000 2.401 73 W HA -0.146 4.515 4.660 0.001 0.000 0.264 73 W C 0.792 177.307 176.519 -0.006 0.000 1.209 73 W CA 1.049 58.387 57.345 -0.012 0.000 1.170 73 W CB -0.962 28.486 29.460 -0.019 0.000 1.134 73 W HN 0.728 nan 8.180 nan 0.000 0.587 74 R N 0.690 120.706 120.500 -0.806 0.000 2.175 74 R HA 0.041 4.382 4.340 0.001 0.000 0.202 74 R C 0.534 176.641 176.300 -0.322 0.000 1.018 74 R CA 0.962 56.599 56.100 -0.771 0.000 1.029 74 R CB 0.013 29.709 30.300 -1.005 0.000 0.959 74 R HN 0.319 nan 8.270 nan 0.000 0.480 75 Q N -0.270 119.390 119.800 -0.234 0.000 2.275 75 Q HA 0.217 4.558 4.340 0.001 0.000 0.258 75 Q C -0.548 175.406 176.000 -0.077 0.000 0.960 75 Q CA -0.399 55.331 55.803 -0.122 0.000 0.801 75 Q CB 1.940 30.613 28.738 -0.107 0.000 1.302 75 Q HN -0.049 nan 8.270 nan 0.000 0.433 76 E N 1.639 121.815 120.200 -0.040 0.000 2.233 76 E HA -0.200 4.151 4.350 0.001 0.000 0.199 76 E C -0.284 176.308 176.600 -0.013 0.000 1.004 76 E CA 1.278 57.668 56.400 -0.015 0.000 0.819 76 E CB 0.417 30.116 29.700 -0.003 0.000 0.738 76 E HN 0.391 nan 8.360 nan 0.000 0.478 77 K N 0.699 121.088 120.400 -0.019 0.000 2.687 77 K HA 0.188 4.509 4.320 0.001 0.000 0.249 77 K C -1.341 175.251 176.600 -0.013 0.000 0.994 77 K CA -0.451 55.830 56.287 -0.010 0.000 0.913 77 K CB 0.643 33.142 32.500 -0.003 0.000 1.202 77 K HN -0.095 nan 8.250 nan 0.000 0.460 78 I N 4.379 124.942 120.570 -0.010 0.000 2.587 78 I HA 0.041 4.212 4.170 0.001 0.000 0.284 78 I C 1.247 177.371 176.117 0.011 0.000 1.134 78 I CA 0.433 61.730 61.300 -0.006 0.000 1.410 78 I CB 0.245 38.247 38.000 0.003 0.000 1.392 78 I HN 0.832 nan 8.210 nan 0.000 0.545 79 T N 3.013 117.571 114.554 0.005 0.000 2.985 79 T HA 0.113 4.464 4.350 0.001 0.000 0.254 79 T C 0.806 175.515 174.700 0.016 0.000 1.021 79 T CA -0.523 61.583 62.100 0.009 0.000 0.957 79 T CB 0.157 69.024 68.868 -0.001 0.000 1.047 79 T HN 0.664 nan 8.240 nan 0.000 0.511 80 R N 2.070 122.583 120.500 0.022 0.000 2.641 80 R HA 0.487 4.828 4.340 0.001 0.000 0.269 80 R C -0.076 176.260 176.300 0.060 0.000 1.074 80 R CA -0.310 55.807 56.100 0.029 0.000 1.133 80 R CB -0.017 30.296 30.300 0.022 0.000 1.029 80 R HN 0.196 nan 8.270 nan 0.000 0.488 81 T N -1.119 113.459 114.554 0.041 0.000 2.929 81 T HA 0.254 4.605 4.350 0.001 0.000 0.284 81 T C 0.806 175.530 174.700 0.040 0.000 1.014 81 T CA -1.014 61.098 62.100 0.020 0.000 1.051 81 T CB 1.703 70.563 68.868 -0.013 0.000 1.028 81 T HN 0.703 nan 8.240 nan 0.000 0.485 82 K N 0.685 121.042 120.400 -0.072 0.000 2.044 82 K HA -0.286 4.035 4.320 0.001 0.000 0.224 82 K C 2.113 178.772 176.600 0.099 0.000 1.056 82 K CA 2.478 58.761 56.287 -0.006 0.000 0.962 82 K CB -0.343 32.065 32.500 -0.153 0.000 0.730 82 K HN 0.689 nan 8.250 nan 0.000 0.453 83 E N 0.679 120.900 120.200 0.035 0.000 2.086 83 E HA -0.219 4.132 4.350 0.001 0.000 0.200 83 E C 1.901 178.523 176.600 0.035 0.000 1.012 83 E CA 1.731 58.153 56.400 0.037 0.000 0.812 83 E CB -0.172 29.531 29.700 0.006 0.000 0.743 83 E HN 0.415 nan 8.360 nan 0.000 0.453 84 E N 0.125 120.340 120.200 0.025 0.000 2.028 84 E HA -0.103 4.248 4.350 0.001 0.000 0.191 84 E C 2.124 178.732 176.600 0.012 0.000 0.988 84 E CA 0.968 57.371 56.400 0.006 0.000 0.799 84 E CB -0.247 29.453 29.700 0.001 0.000 0.755 84 E HN 0.278 nan 8.360 nan 0.000 0.447 85 A N 1.353 124.212 122.820 0.065 0.000 2.024 85 A HA -0.166 4.155 4.320 0.001 0.000 0.220 85 A C 2.145 179.767 177.584 0.063 0.000 1.164 85 A CA 1.030 53.112 52.037 0.075 0.000 0.643 85 A CB -0.371 18.733 19.000 0.173 0.000 0.806 85 A HN 0.204 nan 8.150 nan 0.000 0.451 86 L N 0.651 121.933 121.223 0.098 0.000 2.095 86 L HA -0.064 4.277 4.340 0.001 0.000 0.204 86 L C 2.386 179.269 176.870 0.021 0.000 1.080 86 L CA 2.472 57.370 54.840 0.096 0.000 0.759 86 L CB -0.744 41.426 42.059 0.185 0.000 0.914 86 L HN 0.648 nan 8.230 nan 0.000 0.439 87 E N -0.532 119.666 120.200 -0.004 0.000 2.265 87 E HA -0.250 4.101 4.350 0.001 0.000 0.196 87 E C 2.104 178.628 176.600 -0.126 0.000 0.996 87 E CA 1.394 57.765 56.400 -0.048 0.000 0.832 87 E CB -0.549 29.122 29.700 -0.048 0.000 0.756 87 E HN 0.606 nan 8.360 nan 0.000 0.491 88 L N 0.017 121.147 121.223 -0.154 0.000 2.068 88 L HA -0.107 4.234 4.340 0.001 0.000 0.204 88 L C 2.391 179.008 176.870 -0.422 0.000 1.076 88 L CA 0.569 55.213 54.840 -0.327 0.000 0.753 88 L CB -0.106 41.804 42.059 -0.248 0.000 0.910 88 L HN 0.164 nan 8.230 nan 0.000 0.439 89 I N 0.378 120.861 120.570 -0.146 0.000 2.226 89 I HA -0.296 3.875 4.170 0.001 0.000 0.245 89 I C 2.260 178.359 176.117 -0.029 0.000 1.100 89 I CA 1.134 62.432 61.300 -0.003 0.000 1.374 89 I CB -0.766 37.250 38.000 0.027 0.000 1.057 89 I HN 0.282 nan 8.210 nan 0.000 0.413 90 N N 0.825 119.492 118.700 -0.055 0.000 2.036 90 N HA -0.171 4.570 4.740 0.001 0.000 0.195 90 N C 2.041 177.511 175.510 -0.066 0.000 1.037 90 N CA 1.785 54.816 53.050 -0.031 0.000 0.855 90 N CB -1.080 37.392 38.487 -0.026 0.000 1.033 90 N HN 0.468 nan 8.380 nan 0.000 0.423 91 G N 0.441 109.135 108.800 -0.177 0.000 2.513 91 G HA2 -0.280 3.681 3.960 0.001 0.000 0.219 91 G HA3 -0.280 3.681 3.960 0.001 0.000 0.219 91 G C 1.204 176.028 174.900 -0.128 0.000 1.160 91 G CA 0.917 45.891 45.100 -0.210 0.000 0.767 91 G HN 0.309 nan 8.290 nan 0.000 0.571 92 Y N 0.597 120.863 120.300 -0.057 0.000 2.224 92 Y HA -0.006 4.545 4.550 0.001 0.000 0.289 92 Y C 2.846 178.740 175.900 -0.010 0.000 1.146 92 Y CA -0.197 57.875 58.100 -0.047 0.000 1.182 92 Y CB -0.386 38.028 38.460 -0.076 0.000 0.983 92 Y HN 0.094 nan 8.280 nan 0.000 0.524 93 I N 0.089 120.743 120.570 0.141 0.000 2.226 93 I HA -0.281 3.889 4.170 0.001 0.000 0.245 93 I C 2.503 178.676 176.117 0.094 0.000 1.100 93 I CA 1.340 62.709 61.300 0.114 0.000 1.374 93 I CB -1.257 36.796 38.000 0.088 0.000 1.057 93 I HN 0.329 nan 8.210 nan 0.000 0.413 94 Q N 1.737 121.575 119.800 0.063 0.000 2.045 94 Q HA -0.252 4.089 4.340 0.001 0.000 0.206 94 Q C 2.172 178.214 176.000 0.070 0.000 0.991 94 Q CA 1.943 57.777 55.803 0.052 0.000 0.851 94 Q CB -0.045 28.705 28.738 0.020 0.000 0.911 94 Q HN 0.447 nan 8.270 nan 0.000 0.418 95 K N -0.233 120.219 120.400 0.086 0.000 2.097 95 K HA -0.080 4.241 4.320 0.001 0.000 0.205 95 K C 2.211 178.872 176.600 0.101 0.000 1.050 95 K CA 0.826 57.170 56.287 0.096 0.000 0.938 95 K CB -0.007 32.565 32.500 0.121 0.000 0.718 95 K HN 0.202 nan 8.250 nan 0.000 0.442 96 I N 1.928 122.567 120.570 0.116 0.000 2.127 96 I HA -0.290 3.880 4.170 0.001 0.000 0.241 96 I C 1.903 178.087 176.117 0.112 0.000 1.075 96 I CA 1.712 63.086 61.300 0.124 0.000 1.334 96 I CB -0.862 37.235 38.000 0.161 0.000 1.040 96 I HN 0.151 nan 8.210 nan 0.000 0.405 97 K N 0.681 121.145 120.400 0.105 0.000 2.097 97 K HA -0.123 4.198 4.320 0.001 0.000 0.205 97 K C 2.240 178.891 176.600 0.085 0.000 1.050 97 K CA 1.702 58.046 56.287 0.095 0.000 0.938 97 K CB -0.180 32.375 32.500 0.093 0.000 0.718 97 K HN 0.425 nan 8.250 nan 0.000 0.442 98 S N -0.465 115.283 115.700 0.079 0.000 2.368 98 S HA -0.051 4.419 4.470 0.001 0.000 0.224 98 S C 1.630 176.269 174.600 0.065 0.000 1.029 98 S CA 1.276 59.518 58.200 0.069 0.000 0.988 98 S CB -0.073 63.164 63.200 0.062 0.000 0.838 98 S HN 0.453 nan 8.310 nan 0.000 0.462 99 G N 0.332 109.173 108.800 0.069 0.000 2.192 99 G HA2 -0.186 3.775 3.960 0.001 0.000 0.193 99 G HA3 -0.186 3.775 3.960 0.001 0.000 0.193 99 G C 0.507 175.443 174.900 0.060 0.000 0.999 99 G CA 0.346 45.484 45.100 0.063 0.000 0.659 99 G HN 0.475 nan 8.290 nan 0.000 0.503 100 E N -0.011 120.227 120.200 0.063 0.000 2.118 100 E HA -0.044 4.307 4.350 0.001 0.000 0.195 100 E C 0.788 177.427 176.600 0.065 0.000 0.992 100 E CA 1.287 57.724 56.400 0.060 0.000 0.804 100 E CB 0.074 29.812 29.700 0.064 0.000 0.741 100 E HN 0.635 nan 8.360 nan 0.000 0.458 101 E N 0.361 120.606 120.200 0.075 0.000 2.429 101 E HA 0.102 4.453 4.350 0.001 0.000 0.276 101 E C -1.302 175.342 176.600 0.072 0.000 0.953 101 E CA -0.529 55.913 56.400 0.070 0.000 0.787 101 E CB 1.744 31.497 29.700 0.088 0.000 1.307 101 E HN 0.104 nan 8.360 nan 0.000 0.458 102 D N 0.592 121.030 120.400 0.063 0.000 2.198 102 D HA 0.114 4.755 4.640 0.001 0.000 0.247 102 D C 0.851 177.213 176.300 0.105 0.000 1.010 102 D CA -0.589 53.467 54.000 0.094 0.000 0.880 102 D CB 1.458 42.310 40.800 0.086 0.000 1.209 102 D HN 0.314 nan 8.370 nan 0.000 0.451 103 F N 1.800 121.762 119.950 0.020 0.000 2.054 103 F HA -0.382 4.146 4.527 0.001 0.000 0.294 103 F C 1.925 177.714 175.800 -0.017 0.000 1.126 103 F CA 2.593 60.599 58.000 0.009 0.000 1.226 103 F CB -0.220 38.789 39.000 0.016 0.000 0.947 103 F HN 0.468 nan 8.300 nan 0.000 0.509 104 E N -0.076 120.320 120.200 0.326 0.000 2.045 104 E HA -0.311 4.040 4.350 0.001 0.000 0.212 104 E C 2.411 179.005 176.600 -0.010 0.000 1.039 104 E CA 1.975 58.479 56.400 0.173 0.000 0.860 104 E CB -1.132 28.643 29.700 0.124 0.000 0.776 104 E HN 0.393 nan 8.360 nan 0.000 0.467 105 S N -0.393 115.295 115.700 -0.020 0.000 2.400 105 S HA -0.226 4.245 4.470 0.001 0.000 0.234 105 S C 1.769 176.264 174.600 -0.176 0.000 1.049 105 S CA 1.303 59.455 58.200 -0.080 0.000 1.039 105 S CB -0.258 62.918 63.200 -0.039 0.000 0.856 105 S HN 0.199 nan 8.310 nan 0.000 0.465 106 L N 0.488 121.595 121.223 -0.193 0.000 2.034 106 L HA 0.059 4.400 4.340 0.001 0.000 0.203 106 L C 3.042 179.694 176.870 -0.364 0.000 1.074 106 L CA 1.075 55.751 54.840 -0.273 0.000 0.748 106 L CB -0.979 40.910 42.059 -0.283 0.000 0.905 106 L HN 0.412 nan 8.230 nan 0.000 0.439 107 A N -0.083 122.490 122.820 -0.411 0.000 1.927 107 A HA -0.256 4.064 4.320 0.001 0.000 0.220 107 A C 2.478 179.955 177.584 -0.177 0.000 1.185 107 A CA 2.381 54.229 52.037 -0.316 0.000 0.639 107 A CB -0.798 18.050 19.000 -0.252 0.000 0.820 107 A HN 0.438 nan 8.150 nan 0.000 0.451 108 S N -0.515 115.081 115.700 -0.174 0.000 2.374 108 S HA -0.248 4.223 4.470 0.001 0.000 0.227 108 S C 2.028 176.531 174.600 -0.162 0.000 1.037 108 S CA 1.837 59.947 58.200 -0.150 0.000 1.024 108 S CB -0.310 62.805 63.200 -0.142 0.000 0.861 108 S HN 0.753 nan 8.310 nan 0.000 0.456 109 Q N -1.267 118.302 119.800 -0.385 0.000 2.354 109 Q HA 0.175 4.516 4.340 0.001 0.000 0.203 109 Q C 0.568 176.164 176.000 -0.673 0.000 0.933 109 Q CA 0.718 56.130 55.803 -0.652 0.000 0.901 109 Q CB 0.234 28.195 28.738 -1.294 0.000 1.007 109 Q HN 0.598 nan 8.270 nan 0.000 0.495 110 F N -2.058 117.857 119.950 -0.058 0.000 2.925 110 F HA 0.224 4.752 4.527 0.001 0.000 0.359 110 F C 0.594 176.315 175.800 -0.131 0.000 1.038 110 F CA -0.599 57.315 58.000 -0.143 0.000 1.130 110 F CB 0.313 39.144 39.000 -0.283 0.000 1.093 110 F HN -0.299 nan 8.300 nan 0.000 0.561 111 S N 2.178 117.923 115.700 0.075 0.000 2.589 111 S HA -0.057 4.414 4.470 0.001 0.000 0.306 111 S C 0.812 175.503 174.600 0.152 0.000 1.221 111 S CA -0.148 58.065 58.200 0.021 0.000 1.159 111 S CB -0.231 62.929 63.200 -0.067 0.000 0.990 111 S HN 0.156 nan 8.310 nan 0.000 0.514 112 D N 3.606 124.005 120.400 -0.002 0.000 2.403 112 D HA 0.019 4.659 4.640 0.001 0.000 0.260 112 D C 0.246 176.604 176.300 0.098 0.000 1.243 112 D CA 0.329 54.310 54.000 -0.033 0.000 0.918 112 D CB -0.425 40.314 40.800 -0.101 0.000 0.939 112 D HN 0.423 nan 8.370 nan 0.000 0.507 113 C N -0.551 118.862 119.300 0.189 0.000 2.634 113 C HA 0.298 4.759 4.460 0.001 0.000 0.313 113 C C 2.152 177.242 174.990 0.167 0.000 1.198 113 C CA -0.605 58.500 59.018 0.145 0.000 1.605 113 C CB 1.584 29.350 27.740 0.043 0.000 2.196 113 C HN 0.217 nan 8.230 nan 0.000 0.486 114 S N 1.882 117.639 115.700 0.094 0.000 2.440 114 S HA -0.144 4.327 4.470 0.001 0.000 0.240 114 S C 1.823 176.368 174.600 -0.092 0.000 1.014 114 S CA 2.233 60.412 58.200 -0.034 0.000 0.980 114 S CB -0.276 62.915 63.200 -0.015 0.000 0.775 114 S HN 1.206 nan 8.310 nan 0.000 0.499 115 S N 0.549 116.241 115.700 -0.014 0.000 2.603 115 S HA 0.250 4.721 4.470 0.001 0.000 0.229 115 S C 1.847 176.411 174.600 -0.060 0.000 0.972 115 S CA 0.644 58.840 58.200 -0.007 0.000 0.935 115 S CB -0.453 62.812 63.200 0.109 0.000 0.769 115 S HN 0.631 nan 8.310 nan 0.000 0.536 116 A N 3.559 126.311 122.820 -0.112 0.000 1.883 116 A HA -0.169 4.152 4.320 0.001 0.000 0.217 116 A C 2.013 179.478 177.584 -0.198 0.000 1.186 116 A CA 1.621 53.579 52.037 -0.133 0.000 0.624 116 A CB -0.818 18.117 19.000 -0.108 0.000 0.822 116 A HN 0.825 nan 8.150 nan 0.000 0.444 117 K N -0.430 119.793 120.400 -0.294 0.000 2.699 117 K HA 0.319 4.640 4.320 0.001 0.000 0.205 117 K C 0.344 176.862 176.600 -0.137 0.000 1.008 117 K CA 0.749 56.887 56.287 -0.249 0.000 1.100 117 K CB -0.410 31.915 32.500 -0.291 0.000 0.878 117 K HN 0.352 nan 8.250 nan 0.000 0.496 118 A N 1.742 124.507 122.820 -0.090 0.000 2.758 118 A HA 0.253 4.574 4.320 0.001 0.000 0.223 118 A C 0.054 177.639 177.584 0.001 0.000 0.877 118 A CA -0.783 51.231 52.037 -0.038 0.000 1.152 118 A CB 0.109 19.097 19.000 -0.020 0.000 1.239 118 A HN 0.342 nan 8.150 nan 0.000 0.470 119 R N -1.111 119.384 120.500 -0.008 0.000 4.010 119 R HA -0.276 4.065 4.340 0.001 0.000 0.409 119 R C 1.153 177.523 176.300 0.116 0.000 1.120 119 R CA 1.457 57.581 56.100 0.040 0.000 1.244 119 R CB -2.291 28.040 30.300 0.052 0.000 1.799 119 R HN 2.025 nan 8.270 nan 0.000 0.559 120 G N 0.489 109.343 108.800 0.090 0.000 2.176 120 G HA2 -0.295 3.666 3.960 0.001 0.000 0.232 120 G HA3 -0.295 3.666 3.960 0.001 0.000 0.232 120 G C -0.125 174.910 174.900 0.224 0.000 0.986 120 G CA 0.235 45.431 45.100 0.160 0.000 0.643 120 G HN 0.510 nan 8.290 nan 0.000 0.522 121 D N -0.066 120.423 120.400 0.148 0.000 2.382 121 D HA 0.459 5.099 4.640 0.001 0.000 0.240 121 D C 1.549 177.944 176.300 0.158 0.000 1.146 121 D CA 0.089 54.172 54.000 0.139 0.000 0.897 121 D CB 0.346 41.193 40.800 0.078 0.000 1.197 121 D HN 0.128 nan 8.370 nan 0.000 0.432 122 L N 1.661 122.988 121.223 0.173 0.000 3.217 122 L HA 0.353 4.694 4.340 0.001 0.000 0.288 122 L C 1.035 178.003 176.870 0.163 0.000 1.202 122 L CA -0.006 54.920 54.840 0.143 0.000 1.027 122 L CB -0.169 41.961 42.059 0.118 0.000 1.427 122 L HN 0.717 nan 8.230 nan 0.000 0.600 123 G N 1.574 110.466 108.800 0.154 0.000 2.881 123 G HA2 -0.119 3.841 3.960 0.001 0.000 0.681 123 G HA3 -0.119 3.841 3.960 0.001 0.000 0.681 123 G C 0.140 175.165 174.900 0.208 0.000 1.567 123 G CA -0.301 44.879 45.100 0.132 0.000 1.013 123 G HN 0.433 nan 8.290 nan 0.000 0.580 124 A N 0.741 123.617 122.820 0.094 0.000 2.531 124 A HA 0.698 5.019 4.320 0.001 0.000 0.236 124 A C 0.260 177.925 177.584 0.134 0.000 1.062 124 A CA 1.313 53.350 52.037 -0.001 0.000 0.760 124 A CB -0.126 18.839 19.000 -0.059 0.000 0.995 124 A HN 2.103 nan 8.150 nan 0.000 0.501 125 F N -0.543 119.435 119.950 0.047 0.000 2.643 125 F HA 0.776 5.304 4.527 0.002 0.000 0.314 125 F C -0.090 175.826 175.800 0.194 0.000 1.096 125 F CA -1.001 57.054 58.000 0.091 0.000 0.953 125 F CB 1.021 40.070 39.000 0.081 0.000 1.345 125 F HN 0.339 nan 8.300 nan 0.000 0.468 126 S N -0.104 115.807 115.700 0.351 0.000 2.651 126 S HA 0.427 4.898 4.470 0.001 0.000 0.291 126 S C 0.191 174.979 174.600 0.314 0.000 1.141 126 S CA -0.982 57.389 58.200 0.284 0.000 1.027 126 S CB 1.248 64.531 63.200 0.138 0.000 1.043 126 S HN 0.648 nan 8.310 nan 0.000 0.530 127 R N 1.192 121.715 120.500 0.037 0.000 4.647 127 R HA 0.021 4.362 4.340 0.001 0.000 0.160 127 R C 0.995 177.296 176.300 0.001 0.000 2.111 127 R CA 0.299 56.318 56.100 -0.135 0.000 1.600 127 R CB -1.008 28.999 30.300 -0.488 0.000 1.317 127 R HN 0.821 nan 8.270 nan 0.000 0.797 128 G N -0.920 107.946 108.800 0.109 0.000 3.079 128 G HA2 -0.151 3.810 3.960 0.001 0.000 0.157 128 G HA3 -0.151 3.810 3.960 0.001 0.000 0.157 128 G C 0.733 175.673 174.900 0.067 0.000 1.447 128 G CA -0.287 44.851 45.100 0.063 0.000 0.753 128 G HN 0.396 nan 8.290 nan 0.000 0.989 129 Q N -0.275 119.589 119.800 0.106 0.000 2.331 129 Q HA 0.244 4.585 4.340 0.001 0.000 0.203 129 Q C 0.659 176.613 176.000 -0.077 0.000 0.944 129 Q CA 0.539 56.356 55.803 0.024 0.000 0.892 129 Q CB -0.005 28.757 28.738 0.039 0.000 0.983 129 Q HN 0.259 nan 8.270 nan 0.000 0.482 130 M N 0.898 120.465 119.600 -0.055 0.000 2.654 130 M HA 0.300 4.781 4.480 0.001 0.000 0.310 130 M C -0.550 175.725 176.300 -0.041 0.000 1.211 130 M CA -0.569 54.634 55.300 -0.162 0.000 0.947 130 M CB 1.519 33.957 32.600 -0.270 0.000 1.647 130 M HN 0.005 nan 8.290 nan 0.000 0.481 131 Q N 0.978 120.730 119.800 -0.080 0.000 2.255 131 Q HA -0.021 4.320 4.340 0.001 0.000 0.280 131 Q C 0.726 176.763 176.000 0.061 0.000 1.068 131 Q CA 0.048 55.843 55.803 -0.013 0.000 0.911 131 Q CB 0.701 29.419 28.738 -0.033 0.000 1.157 131 Q HN 0.411 nan 8.270 nan 0.000 0.380 132 K N 4.413 124.851 120.400 0.064 0.000 2.137 132 K HA -0.251 4.070 4.320 0.001 0.000 0.216 132 K C -1.066 175.595 176.600 0.102 0.000 1.052 132 K CA 2.355 58.692 56.287 0.083 0.000 0.939 132 K CB -1.033 31.500 32.500 0.054 0.000 0.724 132 K HN 0.460 nan 8.250 nan 0.000 0.465 133 P HA -0.126 nan 4.420 nan 0.000 0.216 133 P C 1.186 178.538 177.300 0.087 0.000 1.150 133 P CA 1.151 64.300 63.100 0.083 0.000 0.837 133 P CB -0.082 31.668 31.700 0.084 0.000 0.786 134 F N 0.590 120.496 119.950 -0.074 0.000 2.074 134 F HA -0.090 4.439 4.527 0.003 0.000 0.293 134 F C 2.449 178.285 175.800 0.059 0.000 1.116 134 F CA 1.428 59.377 58.000 -0.084 0.000 1.212 134 F CB -0.630 38.254 39.000 -0.194 0.000 0.998 134 F HN -0.144 nan 8.300 nan 0.000 0.471 135 E N 0.178 120.644 120.200 0.444 0.000 2.065 135 E HA -0.317 4.034 4.350 0.001 0.000 0.201 135 E C 1.839 178.676 176.600 0.396 0.000 1.016 135 E CA 2.121 58.831 56.400 0.517 0.000 0.818 135 E CB -0.389 29.554 29.700 0.405 0.000 0.749 135 E HN 0.391 nan 8.360 nan 0.000 0.453 136 D N -0.250 120.276 120.400 0.211 0.000 2.182 136 D HA -0.143 4.498 4.640 0.001 0.000 0.201 136 D C 1.680 178.012 176.300 0.052 0.000 0.986 136 D CA 1.346 55.421 54.000 0.125 0.000 0.847 136 D CB -0.180 40.653 40.800 0.054 0.000 0.942 136 D HN 0.358 nan 8.370 nan 0.000 0.467 137 A N 0.078 122.887 122.820 -0.019 0.000 2.072 137 A HA 0.003 4.324 4.320 0.001 0.000 0.216 137 A C 2.362 179.846 177.584 -0.166 0.000 1.156 137 A CA 0.784 52.741 52.037 -0.133 0.000 0.701 137 A CB 0.034 18.917 19.000 -0.195 0.000 0.816 137 A HN 0.090 nan 8.150 nan 0.000 0.458 138 S N -0.624 114.996 115.700 -0.133 0.000 2.377 138 S HA 0.030 4.501 4.470 0.001 0.000 0.223 138 S C 1.118 175.520 174.600 -0.331 0.000 1.030 138 S CA 0.799 58.849 58.200 -0.250 0.000 0.970 138 S CB -0.427 62.664 63.200 -0.182 0.000 0.830 138 S HN 0.555 nan 8.310 nan 0.000 0.473 139 F N 1.287 121.191 119.950 -0.076 0.000 2.804 139 F HA 0.345 4.873 4.527 0.001 0.000 0.303 139 F C 1.830 177.582 175.800 -0.079 0.000 1.154 139 F CA 0.143 58.096 58.000 -0.079 0.000 1.401 139 F CB -0.082 38.886 39.000 -0.054 0.000 1.106 139 F HN 0.201 nan 8.300 nan 0.000 0.568 140 A N -0.669 122.153 122.820 0.003 0.000 2.382 140 A HA 0.363 4.684 4.320 0.001 0.000 0.228 140 A C 0.580 178.115 177.584 -0.080 0.000 1.217 140 A CA -0.096 51.909 52.037 -0.053 0.000 0.923 140 A CB -0.004 18.919 19.000 -0.130 0.000 0.979 140 A HN 0.173 nan 8.150 nan 0.000 0.515 141 L N 0.818 121.981 121.223 -0.100 0.000 2.334 141 L HA 0.425 4.766 4.340 0.001 0.000 0.277 141 L C 0.450 177.282 176.870 -0.063 0.000 1.075 141 L CA -0.551 54.238 54.840 -0.085 0.000 0.804 141 L CB 1.300 43.279 42.059 -0.133 0.000 1.174 141 L HN 0.242 nan 8.230 nan 0.000 0.438 142 R N 0.457 120.946 120.500 -0.017 0.000 2.532 142 R HA 0.310 4.651 4.340 0.001 0.000 0.272 142 R C -0.415 175.854 176.300 -0.050 0.000 1.032 142 R CA -0.718 55.369 56.100 -0.022 0.000 1.089 142 R CB 1.198 31.506 30.300 0.013 0.000 1.098 142 R HN 0.508 nan 8.270 nan 0.000 0.526 143 T N 1.707 116.225 114.554 -0.060 0.000 2.704 143 T HA 0.080 4.430 4.350 0.001 0.000 0.271 143 T C 1.160 175.827 174.700 -0.055 0.000 1.000 143 T CA 1.389 63.447 62.100 -0.070 0.000 1.216 143 T CB 0.181 69.012 68.868 -0.061 0.000 0.961 143 T HN 0.916 nan 8.240 nan 0.000 0.515 144 G N 3.644 112.403 108.800 -0.068 0.000 2.376 144 G HA2 -0.177 3.784 3.960 0.001 0.000 0.208 144 G HA3 -0.177 3.784 3.960 0.001 0.000 0.208 144 G C -0.049 174.822 174.900 -0.047 0.000 1.032 144 G CA -0.444 44.623 45.100 -0.054 0.000 0.641 144 G HN 0.666 nan 8.290 nan 0.000 0.503 145 E N 1.237 121.417 120.200 -0.033 0.000 2.398 145 E HA 0.505 4.855 4.350 0.001 0.000 0.263 145 E C 0.414 176.990 176.600 -0.039 0.000 1.046 145 E CA 0.239 56.636 56.400 -0.006 0.000 0.908 145 E CB 1.081 30.804 29.700 0.038 0.000 0.963 145 E HN 0.509 nan 8.360 nan 0.000 0.431 146 M N 1.453 121.047 119.600 -0.010 0.000 2.762 146 M HA 0.338 4.819 4.480 0.001 0.000 0.306 146 M C -0.504 175.790 176.300 -0.010 0.000 1.223 146 M CA -0.411 54.876 55.300 -0.023 0.000 0.896 146 M CB 1.645 34.262 32.600 0.028 0.000 1.684 146 M HN 0.615 nan 8.290 nan 0.000 0.491 147 S N 0.544 116.234 115.700 -0.016 0.000 2.726 147 S HA 0.874 5.345 4.470 0.001 0.000 0.308 147 S C -0.032 174.578 174.600 0.016 0.000 1.115 147 S CA -0.493 57.682 58.200 -0.042 0.000 0.965 147 S CB 1.365 64.504 63.200 -0.102 0.000 1.145 147 S HN 0.885 nan 8.310 nan 0.000 0.532 148 G N -0.102 108.700 108.800 0.003 0.000 2.829 148 G HA2 0.592 4.553 3.960 0.001 0.000 0.173 148 G HA3 0.592 4.553 3.960 0.001 0.000 0.173 148 G C -2.971 171.953 174.900 0.039 0.000 1.476 148 G CA -1.635 43.496 45.100 0.052 0.000 1.072 148 G HN 0.593 nan 8.290 nan 0.000 0.577 149 P HA 0.414 nan 4.420 nan 0.000 0.280 149 P C -0.880 176.355 177.300 -0.108 0.000 1.244 149 P CA -0.221 62.837 63.100 -0.069 0.000 0.784 149 P CB 1.689 33.339 31.700 -0.084 0.000 0.913 150 V N 4.944 124.748 119.914 -0.183 0.000 2.483 150 V HA 0.383 4.504 4.120 0.001 0.000 0.297 150 V C -0.496 175.494 176.094 -0.174 0.000 1.027 150 V CA -0.446 61.802 62.300 -0.087 0.000 0.855 150 V CB 0.871 32.659 31.823 -0.058 0.000 0.995 150 V HN 0.347 nan 8.190 nan 0.000 0.424 151 F N 3.193 123.200 119.950 0.096 0.000 2.404 151 F HA 0.698 5.225 4.527 0.001 0.000 0.345 151 F C 0.859 176.692 175.800 0.055 0.000 1.110 151 F CA -0.299 57.772 58.000 0.118 0.000 1.130 151 F CB 1.779 40.855 39.000 0.127 0.000 1.129 151 F HN 0.582 nan 8.300 nan 0.000 0.500 152 T N -2.229 112.447 114.554 0.203 0.000 2.865 152 T HA 0.284 4.634 4.350 0.001 0.000 0.294 152 T C 0.323 175.128 174.700 0.174 0.000 1.119 152 T CA -0.906 61.259 62.100 0.109 0.000 1.007 152 T CB 1.667 70.501 68.868 -0.057 0.000 1.225 152 T HN 0.451 nan 8.240 nan 0.000 0.515 153 D N 0.548 121.022 120.400 0.124 0.000 2.384 153 D HA -0.020 4.621 4.640 0.001 0.000 0.222 153 D C 1.633 178.000 176.300 0.112 0.000 0.976 153 D CA 0.714 54.788 54.000 0.123 0.000 0.915 153 D CB 0.126 40.976 40.800 0.082 0.000 0.896 153 D HN 0.466 nan 8.370 nan 0.000 0.523 154 S N -0.511 115.269 115.700 0.133 0.000 2.348 154 S HA 0.232 4.703 4.470 0.001 0.000 0.219 154 S C 1.276 175.893 174.600 0.028 0.000 1.033 154 S CA 0.814 59.080 58.200 0.109 0.000 0.974 154 S CB 0.675 63.987 63.200 0.187 0.000 0.868 154 S HN 0.470 nan 8.310 nan 0.000 0.459 155 G N 0.140 109.004 108.800 0.107 0.000 2.435 155 G HA2 0.403 4.364 3.960 0.001 0.000 0.228 155 G HA3 0.403 4.364 3.960 0.001 0.000 0.228 155 G C -1.766 173.204 174.900 0.117 0.000 1.198 155 G CA -0.963 44.066 45.100 -0.118 0.000 0.948 155 G HN 0.183 nan 8.290 nan 0.000 0.487 156 I N 1.544 122.113 120.570 -0.003 0.000 2.359 156 I HA 0.478 4.649 4.170 0.001 0.000 0.294 156 I C -0.281 175.878 176.117 0.071 0.000 0.987 156 I CA -0.669 60.581 61.300 -0.082 0.000 1.225 156 I CB 1.522 39.385 38.000 -0.228 0.000 1.366 156 I HN 0.372 nan 8.210 nan 0.000 0.466 157 H N 5.591 124.620 119.070 -0.068 0.000 2.676 157 H HA 0.667 5.224 4.556 0.001 0.000 0.352 157 H C -0.965 174.408 175.328 0.074 0.000 1.193 157 H CA -0.827 55.290 56.048 0.114 0.000 1.243 157 H CB 1.646 31.589 29.762 0.302 0.000 1.751 157 H HN 0.319 nan 8.280 nan 0.000 0.567 158 I N 1.758 122.516 120.570 0.313 0.000 2.560 158 I HA 0.204 4.375 4.170 0.001 0.000 0.278 158 I C -0.832 175.526 176.117 0.402 0.000 1.089 158 I CA -0.026 61.440 61.300 0.277 0.000 1.086 158 I CB 0.540 38.696 38.000 0.259 0.000 1.202 158 I HN 0.345 nan 8.210 nan 0.000 0.471 159 I N 5.466 126.131 120.570 0.159 0.000 2.396 159 I HA 0.394 4.564 4.170 0.001 0.000 0.292 159 I C -0.559 175.492 176.117 -0.110 0.000 0.999 159 I CA -0.857 60.446 61.300 0.005 0.000 1.310 159 I CB 1.326 39.097 38.000 -0.382 0.000 1.404 159 I HN 0.269 nan 8.210 nan 0.000 0.496 160 L N 7.141 128.199 121.223 -0.275 0.000 2.316 160 L HA 0.428 4.769 4.340 0.001 0.000 0.280 160 L C -0.181 176.524 176.870 -0.275 0.000 1.006 160 L CA -0.465 54.122 54.840 -0.421 0.000 0.836 160 L CB 1.160 42.618 42.059 -1.003 0.000 1.221 160 L HN 0.537 nan 8.230 nan 0.000 0.418 161 R N 2.376 122.752 120.500 -0.207 0.000 2.316 161 R HA 0.294 4.635 4.340 0.001 0.000 0.314 161 R C 0.446 176.654 176.300 -0.155 0.000 1.069 161 R CA 0.804 56.797 56.100 -0.179 0.000 0.959 161 R CB 0.707 30.902 30.300 -0.176 0.000 0.987 161 R HN 0.888 nan 8.270 nan 0.000 0.446 162 T N -0.248 114.224 114.554 -0.137 0.000 2.990 162 T HA 0.258 4.609 4.350 0.001 0.000 0.250 162 T C 0.446 175.089 174.700 -0.094 0.000 1.041 162 T CA -0.072 61.964 62.100 -0.106 0.000 1.010 162 T CB 0.527 69.345 68.868 -0.084 0.000 1.003 162 T HN 0.580 nan 8.240 nan 0.000 0.499 163 E N 0.000 120.129 120.200 -0.119 0.000 2.725 163 E HA 0.000 4.351 4.350 0.001 0.000 0.291 163 E CA 0.000 56.333 56.400 -0.111 0.000 0.976 163 E CB 0.000 29.647 29.700 -0.089 0.000 0.812 163 E HN 0.000 nan 8.360 nan 0.000 0.440