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 2zr5_1_A DATA FIRST_RESID 6 DATA SEQUENCE KLPPGWEKRM SRSSGRVYYF NHITNASQWE RPSGXXXXXG KNGQGEPARV DATA SEQUENCE RCSHLLVAHS 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 0.000 176.644 176.600 0.073 0.000 0.988 6 K CA 0.000 56.316 56.287 0.048 0.000 0.838 6 K CB 0.000 32.527 32.500 0.044 0.000 1.064 7 L N 0.854 122.106 121.223 0.048 0.000 1.481 7 L HA -0.118 4.223 4.340 0.001 0.000 0.491 7 L C -2.429 174.531 176.870 0.150 0.000 1.002 7 L CA -0.929 53.956 54.840 0.075 0.000 1.174 7 L CB -0.825 41.342 42.059 0.181 0.000 1.676 7 L HN 0.544 nan 8.230 nan 0.000 0.919 8 P HA 0.164 nan 4.420 nan 0.000 0.270 8 P C -2.334 175.140 177.300 0.289 0.000 1.227 8 P CA -0.729 62.510 63.100 0.232 0.000 0.788 8 P CB 0.015 31.872 31.700 0.262 0.000 0.926 9 P HA -0.068 nan 4.420 nan 0.000 0.263 9 P C 1.087 178.389 177.300 0.003 0.000 1.168 9 P CA 1.989 65.142 63.100 0.088 0.000 0.759 9 P CB -0.105 31.630 31.700 0.058 0.000 0.782 10 G N 0.879 109.661 108.800 -0.029 0.000 2.498 10 G HA2 -0.252 3.708 3.960 0.001 0.000 0.229 10 G HA3 -0.252 3.708 3.960 0.001 0.000 0.229 10 G C -0.070 174.651 174.900 -0.299 0.000 1.156 10 G CA -0.278 44.706 45.100 -0.193 0.000 0.680 10 G HN 0.441 nan 8.290 nan 0.000 0.512 11 W N 2.001 123.264 121.300 -0.061 0.000 2.187 11 W HA 0.538 5.199 4.660 0.002 0.000 0.348 11 W C 0.891 177.398 176.519 -0.020 0.000 1.282 11 W CA 0.899 58.207 57.345 -0.061 0.000 1.271 11 W CB 0.379 29.841 29.460 0.004 0.000 1.170 11 W HN 0.527 nan 8.180 nan 0.000 0.583 12 E N 1.319 121.708 120.200 0.314 0.000 2.416 12 E HA 0.251 4.602 4.350 0.001 0.000 0.280 12 E C -1.750 174.909 176.600 0.098 0.000 1.055 12 E CA -0.989 55.519 56.400 0.179 0.000 0.825 12 E CB 1.489 31.226 29.700 0.061 0.000 1.312 12 E HN 0.371 nan 8.360 nan 0.000 0.452 13 K N 2.069 122.430 120.400 -0.066 0.000 2.206 13 K HA 0.431 4.751 4.320 0.001 0.000 0.264 13 K C -0.511 175.891 176.600 -0.331 0.000 0.967 13 K CA -0.509 55.560 56.287 -0.363 0.000 0.844 13 K CB 0.861 33.181 32.500 -0.299 0.000 1.099 13 K HN 0.408 nan 8.250 nan 0.000 0.441 14 R N 2.672 122.827 120.500 -0.575 0.000 3.474 14 R HA 0.539 4.880 4.340 0.001 0.000 0.224 14 R C -0.929 175.174 176.300 -0.328 0.000 1.554 14 R CA -1.013 54.802 56.100 -0.475 0.000 0.952 14 R CB 0.190 30.127 30.300 -0.605 0.000 1.691 14 R HN 0.725 nan 8.270 nan 0.000 0.512 15 M N 0.388 119.939 119.600 -0.081 0.000 2.597 15 M HA 0.149 4.629 4.480 0.001 0.000 0.154 15 M C -1.451 174.990 176.300 0.235 0.000 0.900 15 M CA 0.258 55.668 55.300 0.183 0.000 0.720 15 M CB 1.378 34.021 32.600 0.072 0.000 2.813 15 M HN 0.453 nan 8.290 nan 0.000 0.359 16 S N 3.144 119.048 115.700 0.339 0.000 2.561 16 S HA 0.173 4.643 4.470 0.001 0.000 0.294 16 S C 0.146 174.791 174.600 0.074 0.000 1.294 16 S CA 0.185 58.464 58.200 0.131 0.000 1.055 16 S CB 0.344 63.557 63.200 0.021 0.000 0.819 16 S HN 0.658 nan 8.310 nan 0.000 0.503 17 R N 1.847 122.367 120.500 0.032 0.000 2.698 17 R HA 0.014 4.354 4.340 0.001 0.000 0.266 17 R C 1.262 177.576 176.300 0.023 0.000 1.026 17 R CA 0.394 56.506 56.100 0.019 0.000 1.102 17 R CB 0.025 30.326 30.300 0.001 0.000 0.978 17 R HN 0.756 nan 8.270 nan 0.000 0.436 18 S N 0.330 116.043 115.700 0.021 0.000 3.309 18 S HA -0.222 4.249 4.470 0.001 0.000 0.373 18 S C -0.519 174.099 174.600 0.030 0.000 1.083 18 S CA 1.156 59.369 58.200 0.021 0.000 1.059 18 S CB -0.875 62.333 63.200 0.013 0.000 0.901 18 S HN 0.807 nan 8.310 nan 0.000 0.505 19 S N -0.716 115.011 115.700 0.044 0.000 2.706 19 S HA 0.586 5.056 4.470 0.001 0.000 0.270 19 S C -0.121 174.533 174.600 0.090 0.000 1.163 19 S CA -0.122 58.114 58.200 0.060 0.000 1.042 19 S CB 1.156 64.392 63.200 0.059 0.000 1.079 19 S HN 0.956 nan 8.310 nan 0.000 0.474 20 G N 2.890 111.739 108.800 0.082 0.000 2.661 20 G HA2 0.433 4.393 3.960 0.001 0.000 0.292 20 G HA3 0.433 4.393 3.960 0.001 0.000 0.292 20 G C -0.235 174.757 174.900 0.153 0.000 0.781 20 G CA -0.348 44.810 45.100 0.097 0.000 1.860 20 G HN 0.610 nan 8.290 nan 0.000 0.512 21 R N 0.988 121.637 120.500 0.247 0.000 2.502 21 R HA 0.432 4.772 4.340 0.001 0.000 0.300 21 R C -0.741 175.904 176.300 0.575 0.000 0.984 21 R CA -0.634 55.746 56.100 0.468 0.000 0.882 21 R CB 2.227 32.852 30.300 0.542 0.000 1.180 21 R HN 0.181 nan 8.270 nan 0.000 0.444 22 V N 5.427 125.698 119.914 0.594 0.000 2.333 22 V HA 0.535 4.656 4.120 0.001 0.000 0.274 22 V C -0.731 175.719 176.094 0.594 0.000 1.028 22 V CA -0.579 61.957 62.300 0.393 0.000 0.851 22 V CB -0.159 31.775 31.823 0.185 0.000 1.000 22 V HN 0.783 nan 8.190 nan 0.000 0.456 23 Y N 3.317 123.665 120.300 0.079 0.000 2.900 23 Y HA 0.808 5.358 4.550 0.001 0.000 0.318 23 Y C -1.805 173.928 175.900 -0.278 0.000 1.457 23 Y CA -2.432 55.685 58.100 0.028 0.000 1.082 23 Y CB 1.079 39.411 38.460 -0.213 0.000 1.419 23 Y HN 0.319 nan 8.280 nan 0.000 0.459 24 Y N 0.989 121.366 120.300 0.128 0.000 2.393 24 Y HA 0.608 5.158 4.550 0.001 0.000 0.341 24 Y C -1.029 175.160 175.900 0.480 0.000 0.988 24 Y CA -1.141 57.059 58.100 0.168 0.000 1.078 24 Y CB 1.911 40.437 38.460 0.110 0.000 1.203 24 Y HN 0.608 nan 8.280 nan 0.000 0.453 25 F N 3.157 123.279 119.950 0.286 0.000 2.563 25 F HA 0.508 5.035 4.527 0.001 0.000 0.316 25 F C -1.027 174.639 175.800 -0.222 0.000 1.076 25 F CA -1.025 57.034 58.000 0.099 0.000 0.921 25 F CB 1.514 40.478 39.000 -0.059 0.000 1.209 25 F HN 0.464 nan 8.300 nan 0.000 0.462 26 N N 3.804 121.583 118.700 -1.534 0.000 2.479 26 N HA 0.144 4.885 4.740 0.001 0.000 0.261 26 N C 0.566 175.198 175.510 -1.463 0.000 0.979 26 N CA -0.235 51.866 53.050 -1.580 0.000 0.930 26 N CB 0.592 37.961 38.487 -1.864 0.000 1.172 26 N HN 0.727 nan 8.380 nan 0.000 0.499 27 H N 3.182 121.808 119.070 -0.740 0.000 2.457 27 H HA -0.053 4.504 4.556 0.001 0.000 0.297 27 H C 1.372 176.545 175.328 -0.259 0.000 1.092 27 H CA 1.056 56.904 56.048 -0.333 0.000 1.309 27 H CB 0.844 30.555 29.762 -0.085 0.000 1.382 27 H HN 0.551 nan 8.280 nan 0.000 0.535 28 I N 0.177 120.616 120.570 -0.218 0.000 2.628 28 I HA -0.085 4.085 4.170 0.001 0.000 0.255 28 I C 2.351 178.361 176.117 -0.177 0.000 1.119 28 I CA 1.298 62.511 61.300 -0.143 0.000 1.448 28 I CB -1.096 36.828 38.000 -0.127 0.000 1.133 28 I HN 0.228 nan 8.210 nan 0.000 0.438 29 T N -2.957 111.405 114.554 -0.320 0.000 3.037 29 T HA 0.119 4.469 4.350 0.001 0.000 0.251 29 T C 0.850 175.405 174.700 -0.241 0.000 1.079 29 T CA 0.377 62.318 62.100 -0.266 0.000 1.067 29 T CB -0.377 68.302 68.868 -0.315 0.000 0.948 29 T HN 0.355 nan 8.240 nan 0.000 0.496 30 N N 0.842 119.309 118.700 -0.388 0.000 2.776 30 N HA -0.133 4.608 4.740 0.001 0.000 0.250 30 N C -0.145 175.273 175.510 -0.153 0.000 1.112 30 N CA -0.052 52.852 53.050 -0.243 0.000 0.733 30 N CB -1.242 37.284 38.487 0.065 0.000 1.097 30 N HN 0.777 nan 8.380 nan 0.000 0.558 31 A N 0.129 122.753 122.820 -0.327 0.000 2.327 31 A HA 0.694 5.014 4.320 0.001 0.000 0.283 31 A C 0.224 177.853 177.584 0.076 0.000 1.127 31 A CA 0.055 52.041 52.037 -0.085 0.000 0.810 31 A CB 1.139 20.112 19.000 -0.044 0.000 1.066 31 A HN 0.137 nan 8.150 nan 0.000 0.492 32 S N 0.519 116.350 115.700 0.219 0.000 2.521 32 S HA 0.683 5.154 4.470 0.001 0.000 0.295 32 S C -0.892 173.814 174.600 0.177 0.000 1.098 32 S CA -0.595 57.780 58.200 0.292 0.000 0.999 32 S CB 1.397 64.673 63.200 0.127 0.000 1.034 32 S HN 0.849 nan 8.310 nan 0.000 0.483 33 Q N 0.985 120.910 119.800 0.208 0.000 2.545 33 Q HA 0.277 4.618 4.340 0.001 0.000 0.273 33 Q C -0.755 175.334 176.000 0.148 0.000 0.975 33 Q CA -0.936 54.913 55.803 0.077 0.000 0.876 33 Q CB 0.314 29.139 28.738 0.144 0.000 1.472 33 Q HN 0.634 nan 8.270 nan 0.000 0.389 34 W N 1.087 122.530 121.300 0.240 0.000 2.379 34 W HA -0.011 4.650 4.660 0.001 0.000 0.307 34 W C 0.261 176.932 176.519 0.252 0.000 1.200 34 W CA 0.572 58.072 57.345 0.259 0.000 1.297 34 W CB 0.285 29.835 29.460 0.150 0.000 1.140 34 W HN 0.622 nan 8.180 nan 0.000 0.507 35 E N 0.815 121.216 120.200 0.335 0.000 2.415 35 E HA 0.025 4.376 4.350 0.001 0.000 0.262 35 E C 0.054 176.553 176.600 -0.168 0.000 1.038 35 E CA -0.009 56.449 56.400 0.096 0.000 0.921 35 E CB 0.258 29.970 29.700 0.019 0.000 0.950 35 E HN -0.062 nan 8.360 nan 0.000 0.438 36 R N 3.592 123.843 120.500 -0.416 0.000 2.389 36 R HA 0.078 4.419 4.340 0.001 0.000 0.295 36 R C -1.349 174.514 176.300 -0.730 0.000 1.075 36 R CA -1.424 54.080 56.100 -0.993 0.000 1.005 36 R CB 0.477 30.291 30.300 -0.810 0.000 0.987 36 R HN 0.462 nan 8.270 nan 0.000 0.452 37 P HA -0.145 nan 4.420 nan 0.000 0.216 37 P C -0.061 176.947 177.300 -0.487 0.000 1.153 37 P CA 1.241 63.829 63.100 -0.853 0.000 0.858 37 P CB 0.281 31.041 31.700 -1.565 0.000 0.789 38 S N -1.885 113.556 115.700 -0.431 0.000 2.841 38 S HA 0.716 5.186 4.470 0.001 0.000 0.318 38 S C 0.336 174.812 174.600 -0.207 0.000 1.127 38 S CA -0.501 57.549 58.200 -0.251 0.000 0.883 38 S CB 1.234 64.326 63.200 -0.180 0.000 1.271 38 S HN 0.211 nan 8.310 nan 0.000 0.567 46 K N 2.330 122.727 120.400 -0.005 0.000 2.562 46 K HA 0.244 4.564 4.320 0.001 0.000 0.206 46 K C 0.287 176.890 176.600 0.005 0.000 1.033 46 K CA -0.754 55.532 56.287 -0.001 0.000 1.029 46 K CB 0.192 32.689 32.500 -0.005 0.000 1.393 46 K HN 0.588 nan 8.250 nan 0.000 0.539 47 N N 1.079 119.783 118.700 0.007 0.000 2.434 47 N HA 0.182 4.923 4.740 0.001 0.000 0.266 47 N C 0.659 176.176 175.510 0.012 0.000 1.223 47 N CA 0.212 53.269 53.050 0.011 0.000 0.972 47 N CB 0.744 39.237 38.487 0.011 0.000 1.207 47 N HN 0.462 nan 8.380 nan 0.000 0.525 48 G N -0.598 108.210 108.800 0.014 0.000 2.233 48 G HA2 -0.390 3.570 3.960 0.001 0.000 0.270 48 G HA3 -0.390 3.570 3.960 0.001 0.000 0.270 48 G C 0.630 175.538 174.900 0.014 0.000 1.011 48 G CA 0.974 46.082 45.100 0.014 0.000 0.762 48 G HN 0.791 nan 8.290 nan 0.000 0.511 49 Q N -0.306 119.504 119.800 0.017 0.000 2.364 49 Q HA 0.269 4.610 4.340 0.001 0.000 0.207 49 Q C 2.260 178.274 176.000 0.023 0.000 0.970 49 Q CA 1.467 57.281 55.803 0.018 0.000 0.888 49 Q CB -0.404 28.345 28.738 0.018 0.000 0.951 49 Q HN 1.642 nan 8.270 nan 0.000 0.469 50 G N 1.304 110.120 108.800 0.027 0.000 2.578 50 G HA2 -0.383 3.578 3.960 0.001 0.000 0.313 50 G HA3 -0.383 3.578 3.960 0.001 0.000 0.313 50 G C -0.389 174.537 174.900 0.045 0.000 1.324 50 G CA 0.554 45.673 45.100 0.031 0.000 0.955 50 G HN 0.632 nan 8.290 nan 0.000 0.541 51 E N -0.108 120.126 120.200 0.056 0.000 2.393 51 E HA 0.690 5.041 4.350 0.001 0.000 0.273 51 E C -2.546 174.113 176.600 0.099 0.000 0.918 51 E CA -1.683 54.772 56.400 0.092 0.000 0.773 51 E CB 2.000 31.788 29.700 0.146 0.000 1.275 51 E HN 0.628 nan 8.360 nan 0.000 0.451 52 P HA 0.132 nan 4.420 nan 0.000 0.272 52 P C -0.141 177.259 177.300 0.167 0.000 1.240 52 P CA -0.324 62.821 63.100 0.075 0.000 0.791 52 P CB 1.245 32.940 31.700 -0.008 0.000 0.978 53 A N 1.337 124.226 122.820 0.115 0.000 2.081 53 A HA 0.091 4.412 4.320 0.001 0.000 0.214 53 A C 1.219 178.927 177.584 0.206 0.000 1.158 53 A CA 0.712 52.839 52.037 0.150 0.000 0.724 53 A CB -0.155 18.888 19.000 0.072 0.000 0.826 53 A HN 0.573 nan 8.150 nan 0.000 0.463 54 R N -1.297 119.243 120.500 0.067 0.000 2.698 54 R HA 0.530 4.871 4.340 0.001 0.000 0.275 54 R C -1.919 174.188 176.300 -0.322 0.000 1.001 54 R CA -0.301 55.757 56.100 -0.070 0.000 0.896 54 R CB 2.737 33.009 30.300 -0.047 0.000 1.218 54 R HN 0.243 nan 8.270 nan 0.000 0.462 55 V N -0.340 119.202 119.914 -0.621 0.000 2.711 55 V HA 0.560 4.680 4.120 0.001 0.000 0.304 55 V C -0.818 174.856 176.094 -0.700 0.000 1.097 55 V CA -1.081 60.802 62.300 -0.695 0.000 0.906 55 V CB 1.699 32.949 31.823 -0.956 0.000 1.015 55 V HN 0.769 nan 8.190 nan 0.000 0.427 56 R N 2.631 122.921 120.500 -0.349 0.000 2.390 56 R HA 0.755 5.096 4.340 0.001 0.000 0.291 56 R C -1.041 175.209 176.300 -0.083 0.000 1.070 56 R CA 0.057 56.062 56.100 -0.158 0.000 1.014 56 R CB 1.027 31.284 30.300 -0.072 0.000 1.007 56 R HN 0.953 nan 8.270 nan 0.000 0.466 57 C N 1.625 121.010 119.300 0.142 0.000 2.898 57 C HA 0.584 5.045 4.460 0.001 0.000 0.304 57 C C -0.834 174.303 174.990 0.245 0.000 1.237 57 C CA -0.412 58.725 59.018 0.199 0.000 1.529 57 C CB 2.613 30.585 27.740 0.386 0.000 2.021 57 C HN 0.879 nan 8.230 nan 0.000 0.474 58 S N 1.264 117.081 115.700 0.195 0.000 2.542 58 S HA 0.841 5.311 4.470 0.001 0.000 0.293 58 S C -1.153 173.766 174.600 0.531 0.000 1.089 58 S CA -0.418 57.979 58.200 0.329 0.000 0.961 58 S CB 1.394 64.747 63.200 0.255 0.000 1.062 58 S HN 0.934 nan 8.310 nan 0.000 0.483 59 H N 0.771 120.162 119.070 0.535 0.000 3.008 59 H HA 0.662 5.219 4.556 0.001 0.000 0.354 59 H C -1.966 173.582 175.328 0.366 0.000 1.252 59 H CA -1.218 55.188 56.048 0.597 0.000 1.117 59 H CB 0.682 30.795 29.762 0.584 0.000 1.857 59 H HN 0.601 nan 8.280 nan 0.000 0.547 60 L N 2.624 123.810 121.223 -0.062 0.000 2.376 60 L HA 0.512 4.852 4.340 0.001 0.000 0.275 60 L C -1.663 175.021 176.870 -0.309 0.000 0.987 60 L CA -1.118 53.519 54.840 -0.338 0.000 0.828 60 L CB 1.420 43.226 42.059 -0.421 0.000 1.249 60 L HN 0.603 nan 8.230 nan 0.000 0.409 61 L N 6.122 127.105 121.223 -0.400 0.000 2.313 61 L HA 0.678 5.019 4.340 0.001 0.000 0.283 61 L C -1.407 175.351 176.870 -0.186 0.000 1.013 61 L CA -0.228 54.408 54.840 -0.339 0.000 0.816 61 L CB 1.910 43.736 42.059 -0.390 0.000 1.236 61 L HN 0.380 nan 8.230 nan 0.000 0.419 62 V N 5.168 124.983 119.914 -0.164 0.000 2.448 62 V HA 0.842 4.963 4.120 0.001 0.000 0.295 62 V C 0.340 176.337 176.094 -0.160 0.000 1.025 62 V CA -0.160 62.085 62.300 -0.091 0.000 0.859 62 V CB 1.195 33.007 31.823 -0.018 0.000 0.988 62 V HN 1.012 nan 8.190 nan 0.000 0.431 63 A N 4.054 126.782 122.820 -0.153 0.000 2.294 63 A HA 0.946 5.266 4.320 0.001 0.000 0.330 63 A C -0.519 176.974 177.584 -0.151 0.000 1.133 63 A CA -0.355 51.540 52.037 -0.236 0.000 0.836 63 A CB 0.882 19.771 19.000 -0.184 0.000 1.190 63 A HN 1.164 nan 8.150 nan 0.000 0.492 64 H N -1.723 117.345 119.070 -0.003 0.000 2.927 64 H HA 0.609 5.166 4.556 0.001 0.000 0.316 64 H C 1.042 176.377 175.328 0.011 0.000 1.403 64 H CA -0.215 55.836 56.048 0.005 0.000 1.288 64 H CB 0.275 30.052 29.762 0.024 0.000 1.944 64 H HN 0.498 nan 8.280 nan 0.000 0.629 65 S N -1.107 114.756 115.700 0.272 0.000 2.440 65 S HA -0.192 4.278 4.470 0.001 0.000 0.238 65 S C 0.958 175.679 174.600 0.202 0.000 1.010 65 S CA 1.259 59.557 58.200 0.163 0.000 0.972 65 S CB -0.465 62.784 63.200 0.081 0.000 0.774 65 S HN 0.678 nan 8.310 nan 0.000 0.501 66 Q N 1.158 121.193 119.800 0.391 0.000 2.319 66 Q HA 0.285 4.626 4.340 0.001 0.000 0.202 66 Q C -0.105 176.078 176.000 0.305 0.000 0.896 66 Q CA -0.061 55.907 55.803 0.276 0.000 0.942 66 Q CB 0.333 29.152 28.738 0.134 0.000 1.083 66 Q HN 0.491 nan 8.270 nan 0.000 0.510 67 S N 1.494 117.321 115.700 0.213 0.000 2.562 67 S HA 0.021 4.492 4.470 0.001 0.000 0.281 67 S C 1.368 175.996 174.600 0.047 0.000 1.333 67 S CA -0.321 57.886 58.200 0.012 0.000 1.052 67 S CB 0.947 64.046 63.200 -0.168 0.000 0.884 67 S HN 0.451 nan 8.310 nan 0.000 0.506 68 R N 2.401 122.928 120.500 0.046 0.000 2.154 68 R HA -0.137 4.204 4.340 0.001 0.000 0.248 68 R C 0.950 177.265 176.300 0.026 0.000 1.155 68 R CA 1.434 57.558 56.100 0.041 0.000 0.979 68 R CB -0.088 30.235 30.300 0.037 0.000 0.869 68 R HN 0.519 nan 8.270 nan 0.000 0.452 69 R N 1.526 122.034 120.500 0.014 0.000 2.513 69 R HA 0.242 4.583 4.340 0.001 0.000 0.283 69 R C -2.237 174.062 176.300 -0.002 0.000 1.535 69 R CA -1.845 54.261 56.100 0.009 0.000 1.315 69 R CB 1.438 31.744 30.300 0.010 0.000 1.163 69 R HN 0.069 nan 8.270 nan 0.000 0.573 70 P HA 0.048 nan 4.420 nan 0.000 0.301 70 P C -0.919 176.374 177.300 -0.011 0.000 1.560 70 P CA 0.303 63.403 63.100 -0.000 0.000 0.784 70 P CB 0.230 31.942 31.700 0.020 0.000 1.715 71 S N -0.493 115.199 115.700 -0.014 0.000 2.595 71 S HA 0.697 5.167 4.470 0.001 0.000 0.281 71 S C -0.556 174.034 174.600 -0.017 0.000 1.117 71 S CA -0.368 57.822 58.200 -0.016 0.000 0.873 71 S CB 2.198 65.398 63.200 -0.000 0.000 1.108 71 S HN 0.330 nan 8.310 nan 0.000 0.477 72 S N 0.808 116.491 115.700 -0.029 0.000 2.595 72 S HA 0.371 4.842 4.470 0.001 0.000 0.270 72 S C 0.192 174.770 174.600 -0.037 0.000 1.145 72 S CA -1.000 57.190 58.200 -0.017 0.000 0.825 72 S CB 0.128 63.272 63.200 -0.095 0.000 1.107 72 S HN 1.034 nan 8.310 nan 0.000 0.461 73 W N 1.259 122.549 121.300 -0.016 0.000 2.480 73 W HA 0.042 4.702 4.660 0.000 0.000 0.257 73 W C 0.850 177.362 176.519 -0.012 0.000 1.235 73 W CA 0.719 58.055 57.345 -0.015 0.000 1.218 73 W CB -0.848 28.600 29.460 -0.021 0.000 1.131 73 W HN 0.710 nan 8.180 nan 0.000 0.606 74 R N 0.891 120.849 120.500 -0.904 0.000 2.210 74 R HA 0.030 4.371 4.340 0.001 0.000 0.203 74 R C 0.422 176.500 176.300 -0.370 0.000 1.010 74 R CA 0.931 56.509 56.100 -0.870 0.000 1.008 74 R CB 0.100 29.843 30.300 -0.929 0.000 0.923 74 R HN 0.367 nan 8.270 nan 0.000 0.469 75 Q N -0.973 118.683 119.800 -0.240 0.000 2.364 75 Q HA 0.116 4.456 4.340 0.001 0.000 0.257 75 Q C -0.478 175.475 176.000 -0.079 0.000 0.956 75 Q CA -0.413 55.312 55.803 -0.129 0.000 0.924 75 Q CB 1.385 30.053 28.738 -0.116 0.000 1.413 75 Q HN -0.037 nan 8.270 nan 0.000 0.418 76 E N 1.790 121.963 120.200 -0.045 0.000 2.147 76 E HA -0.196 4.155 4.350 0.001 0.000 0.199 76 E C -0.377 176.210 176.600 -0.021 0.000 1.005 76 E CA 1.422 57.809 56.400 -0.022 0.000 0.810 76 E CB 0.402 30.096 29.700 -0.011 0.000 0.736 76 E HN 0.379 nan 8.360 nan 0.000 0.460 77 K N 0.146 120.530 120.400 -0.027 0.000 2.541 77 K HA 0.306 4.626 4.320 0.001 0.000 0.250 77 K C -1.643 174.942 176.600 -0.025 0.000 0.950 77 K CA -0.614 55.661 56.287 -0.019 0.000 0.805 77 K CB 1.264 33.758 32.500 -0.010 0.000 1.166 77 K HN -0.062 nan 8.250 nan 0.000 0.430 78 I N 3.403 123.960 120.570 -0.022 0.000 2.396 78 I HA 0.113 4.284 4.170 0.001 0.000 0.289 78 I C 1.358 177.475 176.117 0.001 0.000 1.056 78 I CA 0.467 61.755 61.300 -0.019 0.000 1.365 78 I CB 1.296 39.283 38.000 -0.023 0.000 1.407 78 I HN 0.842 nan 8.210 nan 0.000 0.509 79 T N 3.255 117.808 114.554 -0.002 0.000 3.000 79 T HA 0.126 4.476 4.350 0.001 0.000 0.248 79 T C 0.868 175.577 174.700 0.015 0.000 1.034 79 T CA -0.441 61.662 62.100 0.006 0.000 1.060 79 T CB -0.081 68.784 68.868 -0.004 0.000 0.983 79 T HN 0.531 nan 8.240 nan 0.000 0.482 80 R N 2.859 123.366 120.500 0.012 0.000 2.638 80 R HA 0.259 4.600 4.340 0.001 0.000 0.268 80 R C 0.244 176.577 176.300 0.054 0.000 1.006 80 R CA 0.251 56.362 56.100 0.019 0.000 1.088 80 R CB -0.439 29.866 30.300 0.008 0.000 0.950 80 R HN 0.330 nan 8.270 nan 0.000 0.419 81 T N -0.443 114.131 114.554 0.032 0.000 2.847 81 T HA 0.173 4.523 4.350 0.001 0.000 0.279 81 T C 1.002 175.716 174.700 0.022 0.000 0.984 81 T CA -0.822 61.288 62.100 0.016 0.000 0.988 81 T CB 1.240 70.099 68.868 -0.015 0.000 1.040 81 T HN 0.649 nan 8.240 nan 0.000 0.528 82 K N 0.349 120.680 120.400 -0.115 0.000 2.020 82 K HA -0.180 4.141 4.320 0.001 0.000 0.212 82 K C 2.224 178.843 176.600 0.031 0.000 1.050 82 K CA 2.059 58.244 56.287 -0.170 0.000 0.929 82 K CB -0.268 32.051 32.500 -0.301 0.000 0.714 82 K HN 0.643 nan 8.250 nan 0.000 0.443 83 E N 0.773 120.975 120.200 0.005 0.000 2.077 83 E HA -0.162 4.189 4.350 0.001 0.000 0.193 83 E C 1.835 178.444 176.600 0.014 0.000 0.989 83 E CA 1.263 57.677 56.400 0.023 0.000 0.800 83 E CB -0.086 29.614 29.700 -0.000 0.000 0.746 83 E HN 0.368 nan 8.360 nan 0.000 0.452 84 E N 0.345 120.547 120.200 0.002 0.000 2.072 84 E HA -0.116 4.235 4.350 0.001 0.000 0.191 84 E C 2.058 178.642 176.600 -0.027 0.000 0.985 84 E CA 0.950 57.339 56.400 -0.020 0.000 0.801 84 E CB -0.179 29.509 29.700 -0.020 0.000 0.750 84 E HN 0.275 nan 8.360 nan 0.000 0.452 85 A N 1.296 124.127 122.820 0.019 0.000 1.969 85 A HA -0.138 4.183 4.320 0.001 0.000 0.218 85 A C 2.137 179.711 177.584 -0.017 0.000 1.169 85 A CA 0.852 52.898 52.037 0.015 0.000 0.635 85 A CB -0.336 18.732 19.000 0.113 0.000 0.810 85 A HN 0.205 nan 8.150 nan 0.000 0.445 86 L N 0.607 121.845 121.223 0.025 0.000 2.217 86 L HA -0.088 4.253 4.340 0.001 0.000 0.211 86 L C 2.332 179.183 176.870 -0.033 0.000 1.107 86 L CA 2.357 57.210 54.840 0.023 0.000 0.783 86 L CB -0.553 41.581 42.059 0.126 0.000 0.919 86 L HN 0.663 nan 8.230 nan 0.000 0.442 87 E N -0.315 119.850 120.200 -0.059 0.000 2.072 87 E HA -0.228 4.123 4.350 0.001 0.000 0.191 87 E C 2.066 178.546 176.600 -0.199 0.000 0.985 87 E CA 1.563 57.904 56.400 -0.099 0.000 0.801 87 E CB -0.633 29.011 29.700 -0.094 0.000 0.750 87 E HN 0.572 nan 8.360 nan 0.000 0.452 88 L N 0.200 121.262 121.223 -0.269 0.000 2.017 88 L HA -0.194 4.147 4.340 0.001 0.000 0.208 88 L C 2.684 179.188 176.870 -0.611 0.000 1.073 88 L CA 0.758 55.268 54.840 -0.550 0.000 0.745 88 L CB -0.445 41.332 42.059 -0.470 0.000 0.894 88 L HN 0.141 nan 8.230 nan 0.000 0.432 89 I N 0.303 120.726 120.570 -0.245 0.000 2.099 89 I HA -0.313 3.858 4.170 0.001 0.000 0.239 89 I C 2.329 178.415 176.117 -0.053 0.000 1.066 89 I CA 1.437 62.699 61.300 -0.064 0.000 1.324 89 I CB -0.844 37.131 38.000 -0.042 0.000 1.037 89 I HN 0.264 nan 8.210 nan 0.000 0.401 90 N N 0.853 119.513 118.700 -0.067 0.000 2.037 90 N HA -0.189 4.552 4.740 0.001 0.000 0.196 90 N C 1.989 177.469 175.510 -0.051 0.000 1.034 90 N CA 1.841 54.871 53.050 -0.033 0.000 0.861 90 N CB -1.141 37.326 38.487 -0.033 0.000 1.039 90 N HN 0.515 nan 8.380 nan 0.000 0.427 91 G N -0.176 108.533 108.800 -0.151 0.000 2.440 91 G HA2 -0.251 3.709 3.960 0.001 0.000 0.218 91 G HA3 -0.251 3.709 3.960 0.001 0.000 0.218 91 G C 1.175 176.046 174.900 -0.049 0.000 1.154 91 G CA 0.663 45.669 45.100 -0.157 0.000 0.767 91 G HN 0.292 nan 8.290 nan 0.000 0.552 92 Y N 0.509 120.788 120.300 -0.035 0.000 2.242 92 Y HA 0.050 4.601 4.550 0.001 0.000 0.291 92 Y C 2.793 178.709 175.900 0.026 0.000 1.137 92 Y CA -0.495 57.597 58.100 -0.013 0.000 1.181 92 Y CB -0.332 38.114 38.460 -0.024 0.000 0.989 92 Y HN 0.085 nan 8.280 nan 0.000 0.527 93 I N 0.117 120.794 120.570 0.179 0.000 2.252 93 I HA -0.248 3.922 4.170 0.001 0.000 0.245 93 I C 2.504 178.687 176.117 0.109 0.000 1.102 93 I CA 1.325 62.709 61.300 0.140 0.000 1.385 93 I CB -1.236 36.825 38.000 0.102 0.000 1.064 93 I HN 0.289 nan 8.210 nan 0.000 0.414 94 Q N 1.797 121.644 119.800 0.079 0.000 2.124 94 Q HA -0.251 4.090 4.340 0.001 0.000 0.202 94 Q C 2.130 178.177 176.000 0.079 0.000 0.977 94 Q CA 1.803 57.644 55.803 0.063 0.000 0.850 94 Q CB -0.089 28.670 28.738 0.034 0.000 0.901 94 Q HN 0.429 nan 8.270 nan 0.000 0.429 95 K N -0.288 120.173 120.400 0.101 0.000 2.103 95 K HA -0.043 4.277 4.320 0.001 0.000 0.204 95 K C 2.213 178.880 176.600 0.112 0.000 1.052 95 K CA 0.761 57.113 56.287 0.108 0.000 0.945 95 K CB 0.027 32.611 32.500 0.141 0.000 0.722 95 K HN 0.151 nan 8.250 nan 0.000 0.443 96 I N 1.790 122.439 120.570 0.132 0.000 2.090 96 I HA -0.281 3.890 4.170 0.001 0.000 0.236 96 I C 1.972 178.158 176.117 0.115 0.000 1.064 96 I CA 1.640 63.023 61.300 0.138 0.000 1.324 96 I CB -0.977 37.134 38.000 0.184 0.000 1.044 96 I HN 0.200 nan 8.210 nan 0.000 0.399 97 K N 0.995 121.461 120.400 0.109 0.000 2.074 97 K HA -0.176 4.144 4.320 0.001 0.000 0.209 97 K C 2.103 178.753 176.600 0.083 0.000 1.048 97 K CA 2.012 58.355 56.287 0.093 0.000 0.926 97 K CB -0.278 32.275 32.500 0.087 0.000 0.713 97 K HN 0.434 nan 8.250 nan 0.000 0.444 98 S N -0.597 115.151 115.700 0.079 0.000 2.474 98 S HA -0.040 4.430 4.470 0.001 0.000 0.235 98 S C 1.607 176.247 174.600 0.065 0.000 0.997 98 S CA 0.998 59.240 58.200 0.070 0.000 0.949 98 S CB -0.158 63.081 63.200 0.064 0.000 0.766 98 S HN 0.515 nan 8.310 nan 0.000 0.517 99 G N 1.243 110.085 108.800 0.071 0.000 2.199 99 G HA2 -0.376 3.584 3.960 0.001 0.000 0.254 99 G HA3 -0.376 3.584 3.960 0.001 0.000 0.254 99 G C 0.611 175.548 174.900 0.062 0.000 0.982 99 G CA 0.605 45.743 45.100 0.065 0.000 0.632 99 G HN 0.624 nan 8.290 nan 0.000 0.529 100 E N 0.335 120.573 120.200 0.064 0.000 2.265 100 E HA -0.031 4.320 4.350 0.001 0.000 0.196 100 E C 0.407 177.046 176.600 0.066 0.000 0.996 100 E CA 1.280 57.716 56.400 0.061 0.000 0.832 100 E CB 0.017 29.754 29.700 0.061 0.000 0.756 100 E HN 0.536 nan 8.360 nan 0.000 0.491 101 E N 1.444 121.690 120.200 0.076 0.000 2.321 101 E HA 0.050 4.401 4.350 0.001 0.000 0.281 101 E C -1.451 175.198 176.600 0.082 0.000 0.910 101 E CA -0.535 55.910 56.400 0.076 0.000 0.770 101 E CB 1.477 31.233 29.700 0.092 0.000 1.225 101 E HN 0.268 nan 8.360 nan 0.000 0.417 102 D N 1.557 122.001 120.400 0.073 0.000 2.344 102 D HA 0.029 4.670 4.640 0.001 0.000 0.244 102 D C 0.913 177.285 176.300 0.119 0.000 1.134 102 D CA -0.453 53.610 54.000 0.105 0.000 0.930 102 D CB 1.122 41.977 40.800 0.091 0.000 1.175 102 D HN 0.337 nan 8.370 nan 0.000 0.437 103 F N 1.046 121.008 119.950 0.020 0.000 2.095 103 F HA -0.179 4.349 4.527 0.001 0.000 0.298 103 F C 2.043 177.839 175.800 -0.007 0.000 1.104 103 F CA 1.776 59.785 58.000 0.015 0.000 1.232 103 F CB -0.067 38.950 39.000 0.028 0.000 0.987 103 F HN 0.360 nan 8.300 nan 0.000 0.475 104 E N 0.269 120.616 120.200 0.245 0.000 2.038 104 E HA -0.231 4.120 4.350 0.001 0.000 0.195 104 E C 2.492 179.046 176.600 -0.076 0.000 1.000 104 E CA 2.041 58.506 56.400 0.109 0.000 0.803 104 E CB -0.645 29.135 29.700 0.133 0.000 0.750 104 E HN 0.501 nan 8.360 nan 0.000 0.448 105 S N 0.285 115.945 115.700 -0.067 0.000 2.402 105 S HA -0.090 4.381 4.470 0.001 0.000 0.229 105 S C 2.001 176.463 174.600 -0.230 0.000 1.021 105 S CA 0.696 58.823 58.200 -0.121 0.000 0.974 105 S CB -0.342 62.815 63.200 -0.071 0.000 0.800 105 S HN 0.172 nan 8.310 nan 0.000 0.484 106 L N 1.017 122.100 121.223 -0.234 0.000 2.072 106 L HA 0.052 4.393 4.340 0.001 0.000 0.205 106 L C 3.224 179.836 176.870 -0.430 0.000 1.079 106 L CA 1.112 55.768 54.840 -0.307 0.000 0.752 106 L CB -0.843 41.055 42.059 -0.268 0.000 0.906 106 L HN 0.490 nan 8.230 nan 0.000 0.436 107 A N -0.747 121.787 122.820 -0.477 0.000 1.933 107 A HA -0.169 4.152 4.320 0.001 0.000 0.218 107 A C 2.450 179.892 177.584 -0.237 0.000 1.175 107 A CA 1.986 53.767 52.037 -0.428 0.000 0.628 107 A CB -0.444 18.250 19.000 -0.510 0.000 0.814 107 A HN 0.369 nan 8.150 nan 0.000 0.444 108 S N -0.838 114.728 115.700 -0.224 0.000 2.436 108 S HA -0.088 4.383 4.470 0.001 0.000 0.228 108 S C 1.968 176.474 174.600 -0.158 0.000 1.014 108 S CA 1.159 59.262 58.200 -0.162 0.000 0.950 108 S CB -0.090 63.018 63.200 -0.152 0.000 0.784 108 S HN 0.703 nan 8.310 nan 0.000 0.504 109 Q N -1.034 118.509 119.800 -0.428 0.000 2.339 109 Q HA 0.174 4.515 4.340 0.001 0.000 0.205 109 Q C 0.480 175.970 176.000 -0.849 0.000 0.925 109 Q CA 0.837 56.174 55.803 -0.776 0.000 0.898 109 Q CB 0.230 28.071 28.738 -1.494 0.000 1.013 109 Q HN 0.568 nan 8.270 nan 0.000 0.504 110 F N -1.674 118.217 119.950 -0.098 0.000 2.831 110 F HA 0.264 4.792 4.527 0.001 0.000 0.334 110 F C 0.681 176.416 175.800 -0.109 0.000 1.071 110 F CA -0.565 57.352 58.000 -0.139 0.000 1.172 110 F CB 0.214 39.072 39.000 -0.236 0.000 1.054 110 F HN -0.259 nan 8.300 nan 0.000 0.572 111 S N 1.168 116.898 115.700 0.050 0.000 2.558 111 S HA -0.030 4.440 4.470 0.001 0.000 0.288 111 S C 0.788 175.477 174.600 0.149 0.000 1.318 111 S CA -0.000 58.218 58.200 0.031 0.000 1.056 111 S CB 0.259 63.443 63.200 -0.025 0.000 0.853 111 S HN 0.191 nan 8.310 nan 0.000 0.505 112 D N 2.446 122.866 120.400 0.034 0.000 2.395 112 D HA 0.171 4.812 4.640 0.001 0.000 0.226 112 D C -0.173 176.219 176.300 0.154 0.000 1.146 112 D CA 0.065 54.081 54.000 0.026 0.000 0.830 112 D CB -0.059 40.697 40.800 -0.074 0.000 0.958 112 D HN 0.373 nan 8.370 nan 0.000 0.501 113 C N 0.911 120.341 119.300 0.218 0.000 2.456 113 C HA 0.265 4.725 4.460 0.001 0.000 0.325 113 C C 2.125 177.227 174.990 0.187 0.000 1.217 113 C CA -0.438 58.697 59.018 0.194 0.000 1.687 113 C CB 1.021 28.878 27.740 0.195 0.000 2.270 113 C HN 0.324 nan 8.230 nan 0.000 0.499 114 S N 2.606 118.365 115.700 0.098 0.000 2.462 114 S HA -0.174 4.297 4.470 0.001 0.000 0.243 114 S C 1.533 176.051 174.600 -0.137 0.000 1.003 114 S CA 1.603 59.749 58.200 -0.090 0.000 0.970 114 S CB -0.633 62.536 63.200 -0.052 0.000 0.762 114 S HN 1.188 nan 8.310 nan 0.000 0.510 115 S N 1.934 117.631 115.700 -0.006 0.000 2.500 115 S HA 0.189 4.659 4.470 0.001 0.000 0.239 115 S C 1.866 176.447 174.600 -0.033 0.000 0.989 115 S CA 0.495 58.706 58.200 0.019 0.000 0.951 115 S CB -0.662 62.633 63.200 0.159 0.000 0.759 115 S HN 0.737 nan 8.310 nan 0.000 0.523 116 A N 3.246 126.008 122.820 -0.097 0.000 1.978 116 A HA -0.152 4.169 4.320 0.001 0.000 0.220 116 A C 2.173 179.613 177.584 -0.239 0.000 1.170 116 A CA 1.539 53.497 52.037 -0.132 0.000 0.636 116 A CB -0.659 18.315 19.000 -0.044 0.000 0.810 116 A HN 0.827 nan 8.150 nan 0.000 0.448 117 K N -0.813 119.387 120.400 -0.334 0.000 2.525 117 K HA 0.325 4.646 4.320 0.001 0.000 0.192 117 K C 0.608 177.116 176.600 -0.154 0.000 1.029 117 K CA 0.872 56.984 56.287 -0.291 0.000 1.029 117 K CB -0.099 32.198 32.500 -0.339 0.000 0.814 117 K HN 0.271 nan 8.250 nan 0.000 0.503 118 A N 1.959 124.720 122.820 -0.098 0.000 2.812 118 A HA 0.320 4.641 4.320 0.001 0.000 0.294 118 A C -0.167 177.421 177.584 0.007 0.000 1.014 118 A CA -0.736 51.279 52.037 -0.037 0.000 1.024 118 A CB 0.075 19.066 19.000 -0.015 0.000 1.162 118 A HN 0.255 nan 8.150 nan 0.000 0.511 119 R N -0.905 119.588 120.500 -0.011 0.000 3.946 119 R HA -0.252 4.088 4.340 0.001 0.000 0.329 119 R C 1.098 177.460 176.300 0.103 0.000 1.209 119 R CA 1.287 57.406 56.100 0.031 0.000 0.909 119 R CB -2.360 27.975 30.300 0.059 0.000 1.355 119 R HN 1.973 nan 8.270 nan 0.000 0.539 120 G N 0.484 109.335 108.800 0.085 0.000 2.143 120 G HA2 -0.355 3.606 3.960 0.001 0.000 0.249 120 G HA3 -0.355 3.606 3.960 0.001 0.000 0.249 120 G C -0.088 174.982 174.900 0.283 0.000 0.981 120 G CA 0.508 45.718 45.100 0.183 0.000 0.665 120 G HN 0.584 nan 8.290 nan 0.000 0.528 121 D N -0.505 120.007 120.400 0.186 0.000 2.362 121 D HA 0.512 5.153 4.640 0.001 0.000 0.242 121 D C 1.427 177.816 176.300 0.148 0.000 1.132 121 D CA -0.187 53.914 54.000 0.169 0.000 0.907 121 D CB 0.435 41.297 40.800 0.105 0.000 1.195 121 D HN 0.112 nan 8.370 nan 0.000 0.429 122 L N 1.649 122.963 121.223 0.151 0.000 3.259 122 L HA 0.412 4.752 4.340 0.001 0.000 0.292 122 L C 1.069 178.024 176.870 0.141 0.000 1.219 122 L CA -0.073 54.830 54.840 0.104 0.000 1.035 122 L CB -0.014 42.072 42.059 0.045 0.000 1.424 122 L HN 0.734 nan 8.230 nan 0.000 0.603 123 G N 1.223 110.108 108.800 0.141 0.000 2.888 123 G HA2 -0.089 3.871 3.960 0.001 0.000 0.441 123 G HA3 -0.089 3.871 3.960 0.001 0.000 0.441 123 G C -0.054 174.964 174.900 0.196 0.000 1.461 123 G CA -0.387 44.789 45.100 0.126 0.000 0.897 123 G HN 0.416 nan 8.290 nan 0.000 0.547 124 A N 0.080 122.960 122.820 0.100 0.000 2.401 124 A HA 0.820 5.141 4.320 0.001 0.000 0.259 124 A C 0.098 177.765 177.584 0.138 0.000 1.103 124 A CA 1.005 53.050 52.037 0.014 0.000 0.789 124 A CB -0.077 18.897 19.000 -0.043 0.000 1.035 124 A HN 2.088 nan 8.150 nan 0.000 0.491 125 F N 0.329 120.291 119.950 0.020 0.000 2.664 125 F HA 0.832 5.360 4.527 0.002 0.000 0.317 125 F C 0.089 175.991 175.800 0.170 0.000 1.108 125 F CA -0.622 57.422 58.000 0.073 0.000 0.957 125 F CB 1.101 40.145 39.000 0.072 0.000 1.365 125 F HN 0.571 nan 8.300 nan 0.000 0.475 126 S N -0.425 115.530 115.700 0.425 0.000 2.715 126 S HA 0.649 5.119 4.470 0.001 0.000 0.307 126 S C -0.779 174.087 174.600 0.445 0.000 1.119 126 S CA -1.350 57.120 58.200 0.450 0.000 0.937 126 S CB 1.540 64.873 63.200 0.221 0.000 1.150 126 S HN 0.769 nan 8.310 nan 0.000 0.521 127 R N -0.032 120.511 120.500 0.072 0.000 2.570 127 R HA 0.450 4.791 4.340 0.001 0.000 0.277 127 R C 1.235 177.537 176.300 0.004 0.000 1.039 127 R CA 1.098 57.120 56.100 -0.130 0.000 1.065 127 R CB 0.158 30.188 30.300 -0.450 0.000 0.964 127 R HN 1.109 nan 8.270 nan 0.000 0.428 128 G N 1.727 110.544 108.800 0.028 0.000 3.330 128 G HA2 -0.294 3.667 3.960 0.001 0.000 0.197 128 G HA3 -0.294 3.667 3.960 0.001 0.000 0.197 128 G C 0.836 175.748 174.900 0.020 0.000 1.284 128 G CA 0.249 45.360 45.100 0.018 0.000 0.921 128 G HN 0.600 nan 8.290 nan 0.000 0.466 129 Q N 0.455 120.279 119.800 0.040 0.000 2.049 129 Q HA 0.271 4.611 4.340 0.001 0.000 0.198 129 Q C 1.484 177.431 176.000 -0.089 0.000 0.971 129 Q CA 1.073 56.865 55.803 -0.019 0.000 0.833 129 Q CB -0.141 28.587 28.738 -0.018 0.000 0.896 129 Q HN 0.398 nan 8.270 nan 0.000 0.434 130 M N 1.790 121.324 119.600 -0.109 0.000 2.202 130 M HA 0.163 4.643 4.480 0.001 0.000 0.316 130 M C -0.184 176.067 176.300 -0.082 0.000 1.138 130 M CA 0.084 55.254 55.300 -0.216 0.000 1.151 130 M CB 0.616 33.038 32.600 -0.296 0.000 1.422 130 M HN 0.252 nan 8.290 nan 0.000 0.471 131 Q N 0.964 120.700 119.800 -0.107 0.000 2.271 131 Q HA -0.035 4.306 4.340 0.001 0.000 0.273 131 Q C 0.827 176.866 176.000 0.064 0.000 1.051 131 Q CA -0.066 55.729 55.803 -0.013 0.000 0.901 131 Q CB 0.636 29.370 28.738 -0.007 0.000 1.174 131 Q HN 0.401 nan 8.270 nan 0.000 0.385 132 K N 4.466 124.900 120.400 0.056 0.000 2.117 132 K HA -0.237 4.084 4.320 0.001 0.000 0.215 132 K C -1.106 175.552 176.600 0.097 0.000 1.053 132 K CA 2.294 58.621 56.287 0.067 0.000 0.935 132 K CB -1.021 31.503 32.500 0.040 0.000 0.719 132 K HN 0.439 nan 8.250 nan 0.000 0.460 133 P HA -0.105 nan 4.420 nan 0.000 0.215 133 P C 1.248 178.617 177.300 0.116 0.000 1.157 133 P CA 1.092 64.255 63.100 0.106 0.000 0.863 133 P CB -0.132 31.643 31.700 0.126 0.000 0.787 134 F N 0.804 120.718 119.950 -0.059 0.000 2.146 134 F HA -0.133 4.395 4.527 0.002 0.000 0.298 134 F C 2.286 178.119 175.800 0.054 0.000 1.096 134 F CA 1.495 59.434 58.000 -0.101 0.000 1.275 134 F CB -0.537 38.306 39.000 -0.262 0.000 1.008 134 F HN -0.100 nan 8.300 nan 0.000 0.480 135 E N 0.076 120.531 120.200 0.425 0.000 2.017 135 E HA -0.244 4.106 4.350 0.001 0.000 0.193 135 E C 1.927 178.764 176.600 0.395 0.000 0.997 135 E CA 1.702 58.401 56.400 0.497 0.000 0.804 135 E CB -0.390 29.508 29.700 0.331 0.000 0.757 135 E HN 0.375 nan 8.360 nan 0.000 0.448 136 D N 0.441 120.961 120.400 0.199 0.000 2.149 136 D HA -0.236 4.405 4.640 0.001 0.000 0.194 136 D C 1.843 178.212 176.300 0.115 0.000 1.001 136 D CA 1.514 55.591 54.000 0.128 0.000 0.849 136 D CB -0.241 40.595 40.800 0.059 0.000 0.939 136 D HN 0.331 nan 8.370 nan 0.000 0.449 137 A N 0.991 123.843 122.820 0.054 0.000 1.845 137 A HA -0.181 4.140 4.320 0.001 0.000 0.215 137 A C 2.540 180.105 177.584 -0.032 0.000 1.195 137 A CA 2.194 54.205 52.037 -0.044 0.000 0.616 137 A CB -0.804 18.115 19.000 -0.136 0.000 0.832 137 A HN 0.179 nan 8.150 nan 0.000 0.443 138 S N -0.465 115.230 115.700 -0.008 0.000 2.368 138 S HA -0.206 4.265 4.470 0.001 0.000 0.226 138 S C 1.571 176.103 174.600 -0.113 0.000 1.044 138 S CA 1.939 60.116 58.200 -0.038 0.000 1.062 138 S CB -0.635 62.672 63.200 0.178 0.000 0.931 138 S HN 0.507 nan 8.310 nan 0.000 0.440 139 F N 1.315 121.256 119.950 -0.014 0.000 2.502 139 F HA 0.144 4.671 4.527 0.001 0.000 0.298 139 F C 2.299 178.077 175.800 -0.037 0.000 1.111 139 F CA 0.449 58.428 58.000 -0.036 0.000 1.445 139 F CB -0.469 38.524 39.000 -0.012 0.000 1.081 139 F HN 0.194 nan 8.300 nan 0.000 0.558 140 A N -0.395 122.482 122.820 0.095 0.000 2.123 140 A HA 0.165 4.486 4.320 0.001 0.000 0.214 140 A C 1.115 178.693 177.584 -0.011 0.000 1.152 140 A CA 0.135 52.185 52.037 0.022 0.000 0.728 140 A CB -0.501 18.474 19.000 -0.042 0.000 0.814 140 A HN 0.180 nan 8.150 nan 0.000 0.464 141 L N 0.091 121.289 121.223 -0.041 0.000 2.453 141 L HA 0.322 4.663 4.340 0.001 0.000 0.261 141 L C 0.646 177.494 176.870 -0.037 0.000 1.179 141 L CA -0.369 54.447 54.840 -0.040 0.000 0.813 141 L CB 0.718 42.725 42.059 -0.087 0.000 1.110 141 L HN 0.282 nan 8.230 nan 0.000 0.466 142 R N -0.268 120.226 120.500 -0.010 0.000 2.787 142 R HA 0.361 4.702 4.340 0.001 0.000 0.271 142 R C -0.677 175.589 176.300 -0.057 0.000 0.993 142 R CA -0.807 55.278 56.100 -0.026 0.000 0.993 142 R CB 1.590 31.895 30.300 0.008 0.000 1.155 142 R HN 0.512 nan 8.270 nan 0.000 0.486 143 T N 1.218 115.731 114.554 -0.069 0.000 2.866 143 T HA 0.109 4.460 4.350 0.001 0.000 0.293 143 T C 1.201 175.863 174.700 -0.064 0.000 1.005 143 T CA 1.491 63.545 62.100 -0.078 0.000 1.162 143 T CB 0.370 69.196 68.868 -0.069 0.000 0.968 143 T HN 0.905 nan 8.240 nan 0.000 0.530 144 G N 3.075 111.829 108.800 -0.076 0.000 2.217 144 G HA2 -0.205 3.756 3.960 0.001 0.000 0.246 144 G HA3 -0.205 3.756 3.960 0.001 0.000 0.246 144 G C -0.035 174.827 174.900 -0.064 0.000 0.990 144 G CA -0.130 44.929 45.100 -0.068 0.000 0.627 144 G HN 0.694 nan 8.290 nan 0.000 0.522 145 E N 0.185 120.352 120.200 -0.054 0.000 2.319 145 E HA 0.614 4.964 4.350 0.001 0.000 0.268 145 E C 0.181 176.745 176.600 -0.061 0.000 1.050 145 E CA -0.359 56.025 56.400 -0.026 0.000 0.878 145 E CB 1.314 31.028 29.700 0.024 0.000 1.066 145 E HN 0.385 nan 8.360 nan 0.000 0.406 146 M N 1.578 121.160 119.600 -0.030 0.000 2.598 146 M HA 0.283 4.764 4.480 0.001 0.000 0.317 146 M C -0.394 175.904 176.300 -0.004 0.000 1.179 146 M CA -0.430 54.842 55.300 -0.046 0.000 0.936 146 M CB 1.703 34.290 32.600 -0.021 0.000 1.713 146 M HN 0.622 nan 8.290 nan 0.000 0.460 147 S N 2.176 117.868 115.700 -0.013 0.000 2.719 147 S HA 0.872 5.343 4.470 0.001 0.000 0.285 147 S C 0.133 174.750 174.600 0.027 0.000 1.137 147 S CA -0.434 57.752 58.200 -0.022 0.000 1.012 147 S CB 1.268 64.430 63.200 -0.064 0.000 1.134 147 S HN 0.867 nan 8.310 nan 0.000 0.544 148 G N -0.498 108.312 108.800 0.016 0.000 2.702 148 G HA2 0.619 4.580 3.960 0.001 0.000 0.254 148 G HA3 0.619 4.580 3.960 0.001 0.000 0.254 148 G C -3.071 171.869 174.900 0.066 0.000 1.380 148 G CA -2.087 43.052 45.100 0.064 0.000 1.042 148 G HN 0.571 nan 8.290 nan 0.000 0.557 149 P HA 0.289 nan 4.420 nan 0.000 0.268 149 P C -0.711 176.604 177.300 0.026 0.000 1.204 149 P CA -0.030 63.069 63.100 -0.001 0.000 0.768 149 P CB 1.212 32.924 31.700 0.021 0.000 0.842 150 V N 5.129 125.003 119.914 -0.068 0.000 2.531 150 V HA 0.408 4.528 4.120 0.001 0.000 0.301 150 V C -0.519 175.613 176.094 0.064 0.000 1.034 150 V CA -0.402 61.947 62.300 0.082 0.000 0.865 150 V CB 1.079 32.919 31.823 0.029 0.000 0.995 150 V HN 0.309 nan 8.190 nan 0.000 0.424 151 F N 2.945 123.016 119.950 0.201 0.000 2.421 151 F HA 0.803 5.330 4.527 0.001 0.000 0.337 151 F C 0.669 176.598 175.800 0.214 0.000 1.105 151 F CA -0.427 57.718 58.000 0.242 0.000 1.049 151 F CB 2.053 41.162 39.000 0.183 0.000 1.139 151 F HN 0.582 nan 8.300 nan 0.000 0.479 152 T N -2.535 112.280 114.554 0.436 0.000 2.787 152 T HA 0.265 4.616 4.350 0.001 0.000 0.297 152 T C 0.138 175.007 174.700 0.281 0.000 1.221 152 T CA -0.869 61.417 62.100 0.309 0.000 1.006 152 T CB 1.570 70.597 68.868 0.264 0.000 1.328 152 T HN 0.431 nan 8.240 nan 0.000 0.509 153 D N 0.634 121.148 120.400 0.191 0.000 2.403 153 D HA 0.003 4.643 4.640 0.001 0.000 0.227 153 D C 1.415 177.780 176.300 0.108 0.000 0.995 153 D CA 0.774 54.862 54.000 0.146 0.000 0.928 153 D CB 0.069 40.929 40.800 0.100 0.000 0.887 153 D HN 0.491 nan 8.370 nan 0.000 0.529 154 S N -0.703 115.079 115.700 0.137 0.000 2.503 154 S HA 0.347 4.817 4.470 0.001 0.000 0.217 154 S C 1.158 175.697 174.600 -0.102 0.000 0.999 154 S CA 0.335 58.565 58.200 0.050 0.000 0.914 154 S CB 1.378 64.655 63.200 0.128 0.000 0.782 154 S HN 0.519 nan 8.310 nan 0.000 0.520 155 G N 1.121 109.877 108.800 -0.073 0.000 2.236 155 G HA2 0.055 4.016 3.960 0.001 0.000 0.231 155 G HA3 0.055 4.016 3.960 0.001 0.000 0.231 155 G C -1.777 173.073 174.900 -0.084 0.000 1.334 155 G CA -0.981 43.947 45.100 -0.286 0.000 1.137 155 G HN 0.150 nan 8.290 nan 0.000 0.482 156 I N 1.747 122.194 120.570 -0.206 0.000 2.354 156 I HA 0.614 4.784 4.170 0.001 0.000 0.292 156 I C 0.057 176.046 176.117 -0.213 0.000 0.989 156 I CA -0.638 60.504 61.300 -0.264 0.000 1.188 156 I CB 1.666 39.394 38.000 -0.452 0.000 1.342 156 I HN 0.521 nan 8.210 nan 0.000 0.457 157 H N 5.455 124.497 119.070 -0.048 0.000 2.559 157 H HA 0.751 5.307 4.556 0.001 0.000 0.343 157 H C -0.938 174.420 175.328 0.050 0.000 1.209 157 H CA -0.934 55.170 56.048 0.094 0.000 1.287 157 H CB 1.162 31.110 29.762 0.311 0.000 1.650 157 H HN 0.322 nan 8.280 nan 0.000 0.567 158 I N 1.746 122.479 120.570 0.272 0.000 2.503 158 I HA 0.197 4.368 4.170 0.001 0.000 0.282 158 I C -1.062 175.265 176.117 0.349 0.000 1.059 158 I CA -0.187 61.266 61.300 0.254 0.000 1.081 158 I CB 0.612 38.779 38.000 0.279 0.000 1.210 158 I HN 0.336 nan 8.210 nan 0.000 0.450 159 I N 6.675 127.324 120.570 0.132 0.000 2.385 159 I HA 0.473 4.643 4.170 0.001 0.000 0.294 159 I C -0.494 175.580 176.117 -0.072 0.000 0.988 159 I CA -0.610 60.699 61.300 0.014 0.000 1.265 159 I CB 1.289 39.105 38.000 -0.306 0.000 1.388 159 I HN 0.328 nan 8.210 nan 0.000 0.480 160 L N 6.365 127.476 121.223 -0.186 0.000 2.406 160 L HA 0.510 4.851 4.340 0.001 0.000 0.270 160 L C -0.275 176.458 176.870 -0.228 0.000 0.982 160 L CA -0.498 54.109 54.840 -0.388 0.000 0.843 160 L CB 1.036 42.476 42.059 -1.032 0.000 1.225 160 L HN 0.620 nan 8.230 nan 0.000 0.412 161 R N 2.173 122.568 120.500 -0.174 0.000 2.298 161 R HA 0.323 4.663 4.340 0.001 0.000 0.310 161 R C 0.518 176.736 176.300 -0.136 0.000 1.068 161 R CA 0.756 56.770 56.100 -0.144 0.000 0.957 161 R CB 0.920 31.127 30.300 -0.155 0.000 1.003 161 R HN 0.877 nan 8.270 nan 0.000 0.454 162 T N -0.094 114.393 114.554 -0.111 0.000 3.023 162 T HA 0.215 4.565 4.350 0.001 0.000 0.249 162 T C 0.309 174.956 174.700 -0.087 0.000 1.050 162 T CA 0.106 62.153 62.100 -0.089 0.000 1.088 162 T CB 0.312 69.146 68.868 -0.056 0.000 0.946 162 T HN 0.650 nan 8.240 nan 0.000 0.480 163 E N 0.000 120.132 120.200 -0.113 0.000 2.725 163 E HA 0.000 4.351 4.350 0.001 0.000 0.291 163 E CA 0.000 56.332 56.400 -0.114 0.000 0.976 163 E CB 0.000 29.644 29.700 -0.093 0.000 0.812 163 E HN 0.000 nan 8.360 nan 0.000 0.440