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 3kab_1_A DATA FIRST_RESID 7 DATA SEQUENCE LPPGWEKAMS RSSGRVYYFN HITNASQWER PSXXXXXXXX XXXXEPARVR DATA SEQUENCE CSHLLVKHSQ SRRPSSWRQE KITRTKEEAL ELINGYIQKI KSGEEDFESL DATA SEQUENCE ASQFSDCSSA KARGDLGAFS RGQMQKPFED ASFALRTGEM SGPVFTDSGI DATA SEQUENCE HIILRTE 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 7 L HA 0.000 nan 4.340 nan 0.000 0.249 7 L C 0.000 176.942 176.870 0.120 0.000 1.165 7 L CA 0.000 54.875 54.840 0.058 0.000 0.813 7 L CB 0.000 42.143 42.059 0.140 0.000 0.961 8 P HA 0.061 nan 4.420 nan 0.000 0.271 8 P C -2.523 174.928 177.300 0.252 0.000 1.212 8 P CA -0.624 62.592 63.100 0.192 0.000 0.788 8 P CB -0.477 31.349 31.700 0.210 0.000 0.865 9 P HA -0.028 nan 4.420 nan 0.000 0.253 9 P C 0.932 178.170 177.300 -0.102 0.000 1.159 9 P CA 1.638 64.757 63.100 0.031 0.000 0.779 9 P CB -0.378 31.329 31.700 0.012 0.000 0.745 10 G N 1.679 110.364 108.800 -0.191 0.000 2.195 10 G HA2 -0.195 3.767 3.960 0.002 0.000 0.224 10 G HA3 -0.195 3.767 3.960 0.002 0.000 0.224 10 G C -0.497 174.101 174.900 -0.502 0.000 0.990 10 G CA -0.754 43.980 45.100 -0.610 0.000 0.639 10 G HN 0.390 nan 8.290 nan 0.000 0.514 11 W N 2.181 123.418 121.300 -0.105 0.000 2.351 11 W HA 0.637 5.298 4.660 0.002 0.000 0.311 11 W C 0.502 177.078 176.519 0.096 0.000 1.168 11 W CA -0.235 57.103 57.345 -0.012 0.000 1.200 11 W CB 0.985 30.454 29.460 0.016 0.000 1.221 11 W HN 0.297 nan 8.180 nan 0.000 0.519 12 E N 2.822 123.248 120.200 0.377 0.000 2.317 12 E HA 0.399 4.750 4.350 0.002 0.000 0.270 12 E C -1.170 175.556 176.600 0.210 0.000 0.885 12 E CA -1.000 55.566 56.400 0.278 0.000 0.760 12 E CB 1.465 31.310 29.700 0.243 0.000 1.227 12 E HN 0.316 nan 8.360 nan 0.000 0.434 13 K N 1.155 121.594 120.400 0.064 0.000 2.401 13 K HA 0.423 4.745 4.320 0.002 0.000 0.278 13 K C -0.472 175.974 176.600 -0.258 0.000 1.018 13 K CA 0.142 56.296 56.287 -0.222 0.000 0.981 13 K CB 1.136 33.527 32.500 -0.180 0.000 0.933 13 K HN 0.562 nan 8.250 nan 0.000 0.477 14 A N 2.557 125.053 122.820 -0.540 0.000 2.437 14 A HA 0.693 5.015 4.320 0.002 0.000 0.292 14 A C -1.411 175.888 177.584 -0.475 0.000 1.173 14 A CA -0.821 50.882 52.037 -0.557 0.000 0.785 14 A CB 1.387 19.891 19.000 -0.827 0.000 1.351 14 A HN 0.621 nan 8.150 nan 0.000 0.431 15 M N 1.083 120.569 119.600 -0.190 0.000 2.205 15 M HA 0.480 4.962 4.480 0.002 0.000 0.344 15 M C 0.152 176.606 176.300 0.257 0.000 1.085 15 M CA -0.643 54.671 55.300 0.024 0.000 1.001 15 M CB 1.223 33.834 32.600 0.019 0.000 1.626 15 M HN 0.724 nan 8.290 nan 0.000 0.442 16 S N 3.853 119.791 115.700 0.396 0.000 2.498 16 S HA 0.177 4.649 4.470 0.002 0.000 0.281 16 S C 1.183 175.904 174.600 0.201 0.000 1.265 16 S CA 0.007 58.426 58.200 0.366 0.000 1.071 16 S CB 0.221 63.703 63.200 0.469 0.000 0.894 16 S HN 0.910 nan 8.310 nan 0.000 0.491 17 R N 3.633 124.214 120.500 0.136 0.000 2.075 17 R HA -0.035 4.306 4.340 0.002 0.000 0.232 17 R C 2.301 178.645 176.300 0.073 0.000 1.126 17 R CA 1.984 58.132 56.100 0.080 0.000 0.963 17 R CB -0.479 29.848 30.300 0.045 0.000 0.858 17 R HN 0.685 nan 8.270 nan 0.000 0.435 18 S N -0.559 115.191 115.700 0.083 0.000 2.345 18 S HA -0.131 4.340 4.470 0.002 0.000 0.220 18 S C 1.849 176.499 174.600 0.083 0.000 1.031 18 S CA 1.633 59.879 58.200 0.077 0.000 0.996 18 S CB -0.057 63.195 63.200 0.088 0.000 0.882 18 S HN 0.603 nan 8.310 nan 0.000 0.445 19 S N -0.455 115.321 115.700 0.127 0.000 2.506 19 S HA 0.367 4.839 4.470 0.002 0.000 0.219 19 S C 1.511 176.166 174.600 0.092 0.000 1.031 19 S CA 0.860 59.119 58.200 0.098 0.000 0.911 19 S CB 0.154 63.417 63.200 0.105 0.000 0.812 19 S HN 0.802 nan 8.310 nan 0.000 0.497 20 G N 1.599 110.477 108.800 0.130 0.000 2.168 20 G HA2 -0.289 3.673 3.960 0.002 0.000 0.257 20 G HA3 -0.289 3.673 3.960 0.002 0.000 0.257 20 G C 0.089 175.064 174.900 0.126 0.000 0.997 20 G CA 0.389 45.556 45.100 0.110 0.000 0.708 20 G HN 0.624 nan 8.290 nan 0.000 0.520 21 R N -0.076 120.537 120.500 0.189 0.000 2.410 21 R HA 0.503 4.845 4.340 0.002 0.000 0.288 21 R C 1.121 177.650 176.300 0.382 0.000 1.051 21 R CA -0.002 56.230 56.100 0.219 0.000 1.021 21 R CB 1.381 31.742 30.300 0.103 0.000 1.032 21 R HN 0.571 nan 8.270 nan 0.000 0.481 22 V N 2.781 122.838 119.914 0.239 0.000 2.843 22 V HA 0.264 4.386 4.120 0.002 0.000 0.305 22 V C -0.622 175.634 176.094 0.270 0.000 1.065 22 V CA 0.019 62.388 62.300 0.115 0.000 1.116 22 V CB 0.348 32.117 31.823 -0.091 0.000 0.968 22 V HN 0.801 nan 8.190 nan 0.000 0.487 23 Y N 2.503 122.732 120.300 -0.119 0.000 2.876 23 Y HA 0.846 5.398 4.550 0.003 0.000 0.317 23 Y C -1.547 174.076 175.900 -0.461 0.000 1.369 23 Y CA -1.941 56.060 58.100 -0.164 0.000 1.101 23 Y CB 1.409 39.680 38.460 -0.315 0.000 1.346 23 Y HN 0.562 nan 8.280 nan 0.000 0.505 24 Y N 1.147 121.581 120.300 0.224 0.000 2.391 24 Y HA 0.534 5.086 4.550 0.002 0.000 0.341 24 Y C -1.210 175.039 175.900 0.582 0.000 0.965 24 Y CA -1.114 57.155 58.100 0.282 0.000 1.067 24 Y CB 1.946 40.533 38.460 0.210 0.000 1.199 24 Y HN 0.629 nan 8.280 nan 0.000 0.450 25 F N 3.786 123.969 119.950 0.388 0.000 2.508 25 F HA 0.536 5.064 4.527 0.002 0.000 0.325 25 F C -1.026 174.763 175.800 -0.018 0.000 1.090 25 F CA -0.970 57.169 58.000 0.233 0.000 0.945 25 F CB 1.411 40.487 39.000 0.128 0.000 1.156 25 F HN 0.485 nan 8.300 nan 0.000 0.463 26 N N 3.457 121.312 118.700 -1.408 0.000 2.443 26 N HA 0.114 4.856 4.740 0.002 0.000 0.269 26 N C 0.203 174.784 175.510 -1.549 0.000 0.985 26 N CA -0.294 51.821 53.050 -1.559 0.000 0.921 26 N CB 0.760 38.039 38.487 -2.014 0.000 1.195 26 N HN 0.944 nan 8.380 nan 0.000 0.492 27 H N 3.134 121.625 119.070 -0.965 0.000 2.555 27 H HA 0.200 4.757 4.556 0.002 0.000 0.269 27 H C 1.166 176.312 175.328 -0.304 0.000 0.988 27 H CA 0.753 56.487 56.048 -0.523 0.000 1.178 27 H CB 0.165 29.895 29.762 -0.054 0.000 1.373 27 H HN 0.522 nan 8.280 nan 0.000 0.588 28 I N 0.414 120.628 120.570 -0.594 0.000 2.628 28 I HA -0.057 4.115 4.170 0.002 0.000 0.255 28 I C 1.938 177.902 176.117 -0.254 0.000 1.119 28 I CA 1.307 62.415 61.300 -0.319 0.000 1.448 28 I CB -0.056 37.743 38.000 -0.335 0.000 1.133 28 I HN 0.481 nan 8.210 nan 0.000 0.438 29 T N -3.565 110.757 114.554 -0.386 0.000 3.022 29 T HA 0.188 4.539 4.350 0.002 0.000 0.250 29 T C 0.746 175.316 174.700 -0.216 0.000 1.060 29 T CA 0.118 62.054 62.100 -0.274 0.000 1.013 29 T CB -0.335 68.350 68.868 -0.305 0.000 0.982 29 T HN 0.371 nan 8.240 nan 0.000 0.508 30 N N 0.796 119.305 118.700 -0.318 0.000 2.753 30 N HA -0.151 4.590 4.740 0.002 0.000 0.251 30 N C 0.120 175.590 175.510 -0.066 0.000 1.097 30 N CA -0.006 52.965 53.050 -0.132 0.000 0.786 30 N CB -1.381 37.197 38.487 0.151 0.000 1.137 30 N HN 0.789 nan 8.380 nan 0.000 0.566 31 A N 0.692 123.362 122.820 -0.251 0.000 2.386 31 A HA 0.596 4.917 4.320 0.002 0.000 0.248 31 A C 0.565 178.187 177.584 0.062 0.000 1.082 31 A CA 0.508 52.500 52.037 -0.075 0.000 0.789 31 A CB 0.526 19.478 19.000 -0.080 0.000 1.025 31 A HN 0.384 nan 8.150 nan 0.000 0.490 32 S N 0.890 116.725 115.700 0.224 0.000 2.541 32 S HA 0.717 5.188 4.470 0.002 0.000 0.280 32 S C -0.891 173.833 174.600 0.208 0.000 1.112 32 S CA -0.769 57.639 58.200 0.345 0.000 0.925 32 S CB 1.564 64.953 63.200 0.315 0.000 1.067 32 S HN 1.097 nan 8.310 nan 0.000 0.479 33 Q N 0.595 120.560 119.800 0.275 0.000 2.482 33 Q HA 0.419 4.760 4.340 0.002 0.000 0.286 33 Q C -0.951 175.153 176.000 0.172 0.000 1.007 33 Q CA -1.154 54.720 55.803 0.119 0.000 0.801 33 Q CB 0.528 29.382 28.738 0.193 0.000 1.455 33 Q HN 0.686 nan 8.270 nan 0.000 0.398 34 W N 0.744 122.212 121.300 0.281 0.000 2.418 34 W HA 0.026 4.687 4.660 0.002 0.000 0.292 34 W C 0.151 176.886 176.519 0.360 0.000 1.213 34 W CA 0.361 57.887 57.345 0.301 0.000 1.283 34 W CB 0.388 29.950 29.460 0.169 0.000 1.119 34 W HN 0.602 nan 8.180 nan 0.000 0.542 35 E N 0.686 121.126 120.200 0.399 0.000 2.354 35 E HA 0.108 4.460 4.350 0.002 0.000 0.269 35 E C -0.001 176.476 176.600 -0.204 0.000 1.036 35 E CA -0.417 56.071 56.400 0.146 0.000 0.876 35 E CB 0.384 30.118 29.700 0.055 0.000 1.009 35 E HN -0.106 nan 8.360 nan 0.000 0.416 36 R N 3.671 123.899 120.500 -0.454 0.000 2.449 36 R HA 0.075 4.417 4.340 0.002 0.000 0.296 36 R C -1.929 173.880 176.300 -0.820 0.000 1.047 36 R CA -1.338 54.091 56.100 -1.119 0.000 1.018 36 R CB 0.171 30.089 30.300 -0.636 0.000 0.962 36 R HN 0.355 nan 8.270 nan 0.000 0.428 37 P HA -0.079 nan 4.420 nan 0.000 0.261 37 P C -0.304 176.660 177.300 -0.560 0.000 1.183 37 P CA 0.338 62.851 63.100 -0.978 0.000 0.761 37 P CB 0.558 31.259 31.700 -1.666 0.000 0.785 52 P HA 0.254 nan 4.420 nan 0.000 0.271 52 P C 0.339 177.759 177.300 0.200 0.000 1.233 52 P CA -0.014 63.155 63.100 0.116 0.000 0.789 52 P CB 1.166 32.905 31.700 0.064 0.000 0.951 53 A N 1.979 124.879 122.820 0.134 0.000 1.929 53 A HA -0.023 4.298 4.320 0.002 0.000 0.216 53 A C 1.154 178.882 177.584 0.241 0.000 1.176 53 A CA 0.987 53.103 52.037 0.132 0.000 0.628 53 A CB -0.188 18.852 19.000 0.067 0.000 0.816 53 A HN 0.630 nan 8.150 nan 0.000 0.444 54 R N -1.428 119.174 120.500 0.170 0.000 2.750 54 R HA 0.548 4.889 4.340 0.002 0.000 0.281 54 R C -1.240 174.954 176.300 -0.177 0.000 0.972 54 R CA -0.330 55.812 56.100 0.068 0.000 0.912 54 R CB 2.539 32.839 30.300 -0.001 0.000 1.187 54 R HN 0.261 nan 8.270 nan 0.000 0.464 55 V N -1.386 118.202 119.914 -0.544 0.000 3.040 55 V HA 0.681 4.802 4.120 0.002 0.000 0.312 55 V C -0.810 174.803 176.094 -0.803 0.000 1.115 55 V CA -1.111 60.751 62.300 -0.730 0.000 0.998 55 V CB 2.195 33.386 31.823 -1.055 0.000 1.042 55 V HN 0.733 nan 8.190 nan 0.000 0.433 56 R N 0.744 120.926 120.500 -0.529 0.000 2.599 56 R HA 0.832 5.173 4.340 0.002 0.000 0.295 56 R C -1.696 174.459 176.300 -0.241 0.000 0.963 56 R CA -0.181 55.694 56.100 -0.376 0.000 0.883 56 R CB 1.716 31.901 30.300 -0.192 0.000 1.171 56 R HN 1.007 nan 8.270 nan 0.000 0.450 57 C N 1.276 120.558 119.300 -0.030 0.000 2.994 57 C HA 0.587 5.049 4.460 0.002 0.000 0.305 57 C C -0.316 174.792 174.990 0.196 0.000 1.251 57 C CA -0.559 58.507 59.018 0.081 0.000 1.478 57 C CB 2.472 30.349 27.740 0.228 0.000 1.922 57 C HN 0.901 nan 8.230 nan 0.000 0.472 58 S N -0.461 115.331 115.700 0.152 0.000 2.767 58 S HA 0.866 5.337 4.470 0.002 0.000 0.300 58 S C -0.856 174.058 174.600 0.523 0.000 1.123 58 S CA -0.554 57.846 58.200 0.333 0.000 0.992 58 S CB 1.394 64.797 63.200 0.339 0.000 1.138 58 S HN 1.015 nan 8.310 nan 0.000 0.550 59 H N -1.624 117.782 119.070 0.560 0.000 3.003 59 H HA 0.677 5.235 4.556 0.003 0.000 0.327 59 H C -1.889 173.722 175.328 0.472 0.000 1.353 59 H CA -1.076 55.341 56.048 0.616 0.000 1.142 59 H CB 0.645 30.796 29.762 0.648 0.000 1.864 59 H HN 0.533 nan 8.280 nan 0.000 0.529 60 L N 2.892 124.158 121.223 0.072 0.000 2.376 60 L HA 0.470 4.812 4.340 0.002 0.000 0.275 60 L C -1.669 175.083 176.870 -0.197 0.000 0.987 60 L CA -1.255 53.463 54.840 -0.204 0.000 0.828 60 L CB 1.483 43.406 42.059 -0.227 0.000 1.249 60 L HN 0.658 nan 8.230 nan 0.000 0.409 61 L N 6.170 127.199 121.223 -0.324 0.000 2.282 61 L HA 0.547 4.889 4.340 0.002 0.000 0.288 61 L C -1.013 175.764 176.870 -0.156 0.000 1.033 61 L CA -0.152 54.517 54.840 -0.286 0.000 0.807 61 L CB 1.732 43.628 42.059 -0.271 0.000 1.209 61 L HN 0.342 nan 8.230 nan 0.000 0.423 62 V N 6.011 125.856 119.914 -0.116 0.000 2.350 62 V HA 0.425 4.546 4.120 0.002 0.000 0.276 62 V C 0.377 176.407 176.094 -0.106 0.000 1.028 62 V CA -0.798 61.467 62.300 -0.059 0.000 0.860 62 V CB 0.989 32.819 31.823 0.011 0.000 0.990 62 V HN 0.715 nan 8.190 nan 0.000 0.453 63 K N 3.307 123.630 120.400 -0.128 0.000 2.098 63 K HA 0.616 4.938 4.320 0.002 0.000 0.244 63 K C -0.548 175.973 176.600 -0.131 0.000 1.014 63 K CA -0.552 55.608 56.287 -0.213 0.000 0.917 63 K CB 1.203 33.594 32.500 -0.183 0.000 1.072 63 K HN 0.991 nan 8.250 nan 0.000 0.477 64 H N -3.529 115.531 119.070 -0.017 0.000 2.942 64 H HA 0.147 4.704 4.556 0.002 0.000 0.316 64 H C 0.688 176.015 175.328 -0.001 0.000 1.323 64 H CA -0.558 55.485 56.048 -0.008 0.000 1.144 64 H CB 0.573 30.341 29.762 0.011 0.000 1.866 64 H HN 0.494 nan 8.280 nan 0.000 0.545 65 S N -0.771 115.065 115.700 0.226 0.000 2.402 65 S HA -0.253 4.219 4.470 0.002 0.000 0.233 65 S C 1.059 175.766 174.600 0.177 0.000 1.030 65 S CA 1.701 59.985 58.200 0.139 0.000 1.003 65 S CB -0.562 62.687 63.200 0.083 0.000 0.813 65 S HN 0.706 nan 8.310 nan 0.000 0.477 66 Q N 1.276 121.304 119.800 0.381 0.000 2.280 66 Q HA 0.315 4.656 4.340 0.002 0.000 0.202 66 Q C -0.244 175.880 176.000 0.206 0.000 0.903 66 Q CA -0.288 55.680 55.803 0.275 0.000 0.948 66 Q CB 0.313 29.188 28.738 0.229 0.000 1.058 66 Q HN 0.440 nan 8.270 nan 0.000 0.493 67 S N 0.522 116.216 115.700 -0.010 0.000 2.572 67 S HA 0.060 4.532 4.470 0.002 0.000 0.279 67 S C 1.046 175.626 174.600 -0.035 0.000 1.341 67 S CA -0.357 57.744 58.200 -0.165 0.000 1.043 67 S CB 1.145 64.157 63.200 -0.313 0.000 0.887 67 S HN 0.389 nan 8.310 nan 0.000 0.516 68 R N 1.699 122.191 120.500 -0.013 0.000 2.159 68 R HA -0.164 4.178 4.340 0.002 0.000 0.249 68 R C 0.150 176.447 176.300 -0.006 0.000 1.136 68 R CA 1.701 57.803 56.100 0.004 0.000 0.951 68 R CB 0.023 30.328 30.300 0.009 0.000 0.876 68 R HN 0.448 nan 8.270 nan 0.000 0.440 69 R N -0.288 120.199 120.500 -0.021 0.000 2.363 69 R HA 0.224 4.566 4.340 0.002 0.000 0.297 69 R C -2.366 173.914 176.300 -0.033 0.000 1.208 69 R CA -1.706 54.383 56.100 -0.018 0.000 1.121 69 R CB 1.701 31.996 30.300 -0.009 0.000 1.124 69 R HN 0.136 nan 8.270 nan 0.000 0.561 70 P HA -0.022 nan 4.420 nan 0.000 0.251 70 P C -0.800 176.479 177.300 -0.035 0.000 1.624 70 P CA 0.435 63.514 63.100 -0.036 0.000 0.907 70 P CB 0.291 31.984 31.700 -0.011 0.000 1.867 71 S N -0.114 115.561 115.700 -0.041 0.000 2.533 71 S HA 0.671 5.143 4.470 0.002 0.000 0.271 71 S C -0.944 173.630 174.600 -0.043 0.000 1.143 71 S CA -0.360 57.818 58.200 -0.036 0.000 0.891 71 S CB 1.044 64.236 63.200 -0.014 0.000 1.105 71 S HN 0.179 nan 8.310 nan 0.000 0.468 72 S N 4.206 119.867 115.700 -0.065 0.000 2.596 72 S HA 0.467 4.939 4.470 0.002 0.000 0.270 72 S C 1.022 175.591 174.600 -0.051 0.000 1.155 72 S CA -0.662 57.495 58.200 -0.071 0.000 0.827 72 S CB 0.357 63.436 63.200 -0.201 0.000 1.130 72 S HN 1.214 nan 8.310 nan 0.000 0.467 73 W N 1.866 123.159 121.300 -0.011 0.000 2.296 73 W HA -0.241 4.420 4.660 0.001 0.000 0.296 73 W C 1.111 177.624 176.519 -0.010 0.000 1.220 73 W CA 1.603 58.941 57.345 -0.012 0.000 1.223 73 W CB -0.922 28.528 29.460 -0.017 0.000 1.139 73 W HN 0.763 nan 8.180 nan 0.000 0.534 74 R N 0.547 120.499 120.500 -0.913 0.000 2.153 74 R HA 0.041 4.382 4.340 0.002 0.000 0.218 74 R C 0.810 176.907 176.300 -0.338 0.000 1.072 74 R CA 0.989 56.579 56.100 -0.850 0.000 0.990 74 R CB -0.133 29.578 30.300 -0.981 0.000 0.889 74 R HN 0.236 nan 8.270 nan 0.000 0.452 75 Q N -0.075 119.583 119.800 -0.238 0.000 2.380 75 Q HA 0.026 4.368 4.340 0.002 0.000 0.245 75 Q C -0.455 175.494 176.000 -0.085 0.000 0.893 75 Q CA -0.179 55.545 55.803 -0.130 0.000 0.922 75 Q CB 2.002 30.660 28.738 -0.134 0.000 1.432 75 Q HN 0.050 nan 8.270 nan 0.000 0.434 76 E N 3.190 123.363 120.200 -0.045 0.000 2.038 76 E HA -0.130 4.222 4.350 0.002 0.000 0.195 76 E C -0.135 176.451 176.600 -0.023 0.000 1.000 76 E CA 1.086 57.473 56.400 -0.022 0.000 0.803 76 E CB 0.386 30.082 29.700 -0.007 0.000 0.750 76 E HN 0.300 nan 8.360 nan 0.000 0.448 77 K N 1.354 121.740 120.400 -0.024 0.000 2.367 77 K HA 0.201 4.522 4.320 0.002 0.000 0.263 77 K C -0.896 175.687 176.600 -0.028 0.000 1.000 77 K CA -0.502 55.772 56.287 -0.020 0.000 0.891 77 K CB 0.699 33.192 32.500 -0.012 0.000 1.117 77 K HN 0.100 nan 8.250 nan 0.000 0.443 78 I N 4.733 125.283 120.570 -0.032 0.000 2.371 78 I HA 0.062 4.234 4.170 0.002 0.000 0.290 78 I C 1.199 177.311 176.117 -0.007 0.000 1.028 78 I CA -0.079 61.202 61.300 -0.032 0.000 1.345 78 I CB 1.081 39.053 38.000 -0.047 0.000 1.407 78 I HN 0.720 nan 8.210 nan 0.000 0.501 79 T N 1.957 116.510 114.554 -0.003 0.000 3.004 79 T HA 0.103 4.454 4.350 0.002 0.000 0.266 79 T C 0.788 175.498 174.700 0.016 0.000 0.986 79 T CA -0.551 61.554 62.100 0.008 0.000 0.902 79 T CB 0.090 68.957 68.868 -0.002 0.000 1.118 79 T HN 0.677 nan 8.240 nan 0.000 0.522 80 R N 2.541 123.052 120.500 0.018 0.000 2.679 80 R HA 0.346 4.688 4.340 0.002 0.000 0.268 80 R C 0.190 176.521 176.300 0.052 0.000 1.044 80 R CA -0.082 56.032 56.100 0.022 0.000 1.105 80 R CB -0.355 29.953 30.300 0.013 0.000 0.989 80 R HN 0.231 nan 8.270 nan 0.000 0.447 81 T N -0.485 114.081 114.554 0.020 0.000 2.868 81 T HA 0.116 4.467 4.350 0.002 0.000 0.292 81 T C 1.031 175.710 174.700 -0.035 0.000 1.028 81 T CA -0.723 61.374 62.100 -0.005 0.000 1.059 81 T CB 1.147 69.999 68.868 -0.027 0.000 0.991 81 T HN 0.739 nan 8.240 nan 0.000 0.531 82 K N 0.474 120.747 120.400 -0.211 0.000 2.127 82 K HA -0.254 4.067 4.320 0.002 0.000 0.212 82 K C 2.106 178.658 176.600 -0.081 0.000 1.050 82 K CA 2.306 58.379 56.287 -0.356 0.000 0.929 82 K CB -0.132 32.157 32.500 -0.352 0.000 0.715 82 K HN 0.698 nan 8.250 nan 0.000 0.457 83 E N -0.182 119.987 120.200 -0.050 0.000 2.086 83 E HA -0.087 4.265 4.350 0.002 0.000 0.190 83 E C 1.758 178.348 176.600 -0.015 0.000 0.975 83 E CA 1.031 57.421 56.400 -0.017 0.000 0.813 83 E CB 0.065 29.750 29.700 -0.025 0.000 0.768 83 E HN 0.303 nan 8.360 nan 0.000 0.457 84 E N 0.549 120.735 120.200 -0.024 0.000 2.058 84 E HA -0.203 4.148 4.350 0.002 0.000 0.194 84 E C 2.028 178.605 176.600 -0.038 0.000 0.997 84 E CA 1.071 57.450 56.400 -0.034 0.000 0.801 84 E CB -0.180 29.503 29.700 -0.029 0.000 0.746 84 E HN 0.262 nan 8.360 nan 0.000 0.450 85 A N 1.203 124.023 122.820 0.001 0.000 1.892 85 A HA -0.212 4.109 4.320 0.002 0.000 0.218 85 A C 2.175 179.750 177.584 -0.015 0.000 1.188 85 A CA 1.404 53.453 52.037 0.019 0.000 0.631 85 A CB -0.688 18.396 19.000 0.139 0.000 0.822 85 A HN 0.269 nan 8.150 nan 0.000 0.447 86 L N -0.494 120.739 121.223 0.015 0.000 2.131 86 L HA -0.124 4.217 4.340 0.002 0.000 0.210 86 L C 2.064 178.911 176.870 -0.038 0.000 1.092 86 L CA 2.182 57.030 54.840 0.014 0.000 0.759 86 L CB -0.609 41.521 42.059 0.118 0.000 0.903 86 L HN 0.327 nan 8.230 nan 0.000 0.435 87 E N -0.362 119.802 120.200 -0.060 0.000 2.106 87 E HA -0.143 4.209 4.350 0.002 0.000 0.192 87 E C 2.289 178.772 176.600 -0.194 0.000 0.984 87 E CA 1.248 57.588 56.400 -0.101 0.000 0.806 87 E CB -0.290 29.357 29.700 -0.088 0.000 0.750 87 E HN 0.522 nan 8.360 nan 0.000 0.458 88 L N 0.354 121.432 121.223 -0.243 0.000 2.027 88 L HA -0.139 4.202 4.340 0.002 0.000 0.206 88 L C 2.421 178.931 176.870 -0.600 0.000 1.074 88 L CA 0.593 55.147 54.840 -0.478 0.000 0.745 88 L CB -0.321 41.520 42.059 -0.363 0.000 0.898 88 L HN 0.129 nan 8.230 nan 0.000 0.433 89 I N 0.347 120.768 120.570 -0.248 0.000 2.151 89 I HA -0.320 3.852 4.170 0.002 0.000 0.243 89 I C 2.270 178.339 176.117 -0.080 0.000 1.080 89 I CA 1.576 62.826 61.300 -0.083 0.000 1.339 89 I CB -1.148 36.823 38.000 -0.049 0.000 1.039 89 I HN 0.393 nan 8.210 nan 0.000 0.409 90 N N 1.211 119.852 118.700 -0.098 0.000 2.104 90 N HA -0.139 4.603 4.740 0.002 0.000 0.190 90 N C 1.955 177.417 175.510 -0.080 0.000 1.024 90 N CA 1.634 54.649 53.050 -0.057 0.000 0.853 90 N CB -0.808 37.651 38.487 -0.048 0.000 1.008 90 N HN 0.438 nan 8.380 nan 0.000 0.424 91 G N -0.247 108.438 108.800 -0.191 0.000 2.446 91 G HA2 -0.253 3.708 3.960 0.002 0.000 0.217 91 G HA3 -0.253 3.708 3.960 0.002 0.000 0.217 91 G C 1.372 176.213 174.900 -0.099 0.000 1.168 91 G CA 0.699 45.674 45.100 -0.208 0.000 0.771 91 G HN 0.421 nan 8.290 nan 0.000 0.551 92 Y N 0.118 120.399 120.300 -0.032 0.000 2.263 92 Y HA 0.112 4.663 4.550 0.002 0.000 0.292 92 Y C 2.767 178.685 175.900 0.030 0.000 1.130 92 Y CA 0.009 58.103 58.100 -0.010 0.000 1.179 92 Y CB -0.048 38.401 38.460 -0.020 0.000 0.998 92 Y HN 0.103 nan 8.280 nan 0.000 0.532 93 I N 0.215 120.887 120.570 0.170 0.000 2.226 93 I HA -0.343 3.828 4.170 0.002 0.000 0.245 93 I C 2.242 178.425 176.117 0.110 0.000 1.100 93 I CA 1.472 62.856 61.300 0.140 0.000 1.374 93 I CB -0.391 37.671 38.000 0.103 0.000 1.057 93 I HN 0.345 nan 8.210 nan 0.000 0.413 94 Q N 0.621 120.466 119.800 0.075 0.000 2.050 94 Q HA -0.237 4.105 4.340 0.002 0.000 0.202 94 Q C 2.225 178.274 176.000 0.081 0.000 0.980 94 Q CA 1.512 57.353 55.803 0.064 0.000 0.840 94 Q CB -0.103 28.655 28.738 0.034 0.000 0.898 94 Q HN 0.450 nan 8.270 nan 0.000 0.424 95 K N 0.358 120.816 120.400 0.097 0.000 2.097 95 K HA -0.112 4.209 4.320 0.002 0.000 0.206 95 K C 1.994 178.662 176.600 0.113 0.000 1.049 95 K CA 1.016 57.367 56.287 0.105 0.000 0.933 95 K CB -0.056 32.522 32.500 0.131 0.000 0.717 95 K HN 0.196 nan 8.250 nan 0.000 0.442 96 I N 1.073 121.724 120.570 0.135 0.000 2.202 96 I HA -0.276 3.895 4.170 0.002 0.000 0.242 96 I C 2.187 178.375 176.117 0.119 0.000 1.091 96 I CA 1.308 62.693 61.300 0.142 0.000 1.368 96 I CB -0.138 37.978 38.000 0.194 0.000 1.058 96 I HN 0.089 nan 8.210 nan 0.000 0.410 97 K N 0.558 121.025 120.400 0.111 0.000 2.148 97 K HA -0.136 4.186 4.320 0.002 0.000 0.204 97 K C 2.215 178.868 176.600 0.088 0.000 1.050 97 K CA 1.775 58.120 56.287 0.098 0.000 0.942 97 K CB -0.117 32.439 32.500 0.093 0.000 0.724 97 K HN 0.386 nan 8.250 nan 0.000 0.446 98 S N -0.967 114.783 115.700 0.083 0.000 2.496 98 S HA 0.047 4.518 4.470 0.002 0.000 0.224 98 S C 1.476 176.116 174.600 0.068 0.000 0.996 98 S CA 0.676 58.919 58.200 0.073 0.000 0.927 98 S CB 0.288 63.527 63.200 0.066 0.000 0.774 98 S HN 0.438 nan 8.310 nan 0.000 0.524 99 G N 1.140 109.984 108.800 0.074 0.000 2.176 99 G HA2 -0.284 3.678 3.960 0.002 0.000 0.253 99 G HA3 -0.284 3.678 3.960 0.002 0.000 0.253 99 G C 0.499 175.437 174.900 0.064 0.000 0.979 99 G CA 0.373 45.514 45.100 0.068 0.000 0.641 99 G HN 0.572 nan 8.290 nan 0.000 0.530 100 E N 0.008 120.248 120.200 0.066 0.000 2.338 100 E HA 0.067 4.419 4.350 0.002 0.000 0.197 100 E C 0.712 177.353 176.600 0.068 0.000 1.007 100 E CA 0.961 57.398 56.400 0.062 0.000 0.849 100 E CB 0.119 29.856 29.700 0.062 0.000 0.774 100 E HN 0.547 nan 8.360 nan 0.000 0.506 101 E N 0.910 121.156 120.200 0.077 0.000 2.372 101 E HA 0.096 4.448 4.350 0.002 0.000 0.279 101 E C -1.542 175.107 176.600 0.081 0.000 0.946 101 E CA -0.557 55.889 56.400 0.077 0.000 0.769 101 E CB 1.857 31.613 29.700 0.094 0.000 1.230 101 E HN 0.031 nan 8.360 nan 0.000 0.442 102 D N 0.101 120.544 120.400 0.070 0.000 2.268 102 D HA 0.156 4.798 4.640 0.002 0.000 0.249 102 D C 0.952 177.314 176.300 0.104 0.000 1.008 102 D CA -0.708 53.353 54.000 0.102 0.000 0.939 102 D CB 0.669 41.529 40.800 0.100 0.000 1.170 102 D HN 0.357 nan 8.370 nan 0.000 0.468 103 F N 0.751 120.721 119.950 0.032 0.000 2.087 103 F HA -0.254 4.275 4.527 0.003 0.000 0.299 103 F C 1.815 177.620 175.800 0.008 0.000 1.100 103 F CA 1.962 59.978 58.000 0.028 0.000 1.226 103 F CB 0.047 39.069 39.000 0.038 0.000 0.983 103 F HN 0.370 nan 8.300 nan 0.000 0.479 104 E N -0.397 119.906 120.200 0.171 0.000 2.150 104 E HA -0.170 4.182 4.350 0.002 0.000 0.193 104 E C 2.402 178.955 176.600 -0.079 0.000 0.985 104 E CA 1.195 57.648 56.400 0.088 0.000 0.814 104 E CB -0.387 29.390 29.700 0.129 0.000 0.752 104 E HN 0.384 nan 8.360 nan 0.000 0.466 105 S N -0.264 115.392 115.700 -0.073 0.000 2.371 105 S HA -0.029 4.442 4.470 0.002 0.000 0.224 105 S C 1.777 176.266 174.600 -0.186 0.000 1.029 105 S CA 0.615 58.755 58.200 -0.100 0.000 0.978 105 S CB -0.091 63.083 63.200 -0.044 0.000 0.833 105 S HN 0.197 nan 8.310 nan 0.000 0.466 106 L N 1.074 122.171 121.223 -0.210 0.000 2.217 106 L HA 0.096 4.438 4.340 0.002 0.000 0.211 106 L C 2.945 179.588 176.870 -0.379 0.000 1.107 106 L CA 0.909 55.593 54.840 -0.260 0.000 0.783 106 L CB -0.648 41.240 42.059 -0.284 0.000 0.919 106 L HN 0.409 nan 8.230 nan 0.000 0.442 107 A N -0.222 122.321 122.820 -0.461 0.000 1.873 107 A HA -0.161 4.161 4.320 0.002 0.000 0.215 107 A C 2.526 180.000 177.584 -0.184 0.000 1.186 107 A CA 1.891 53.694 52.037 -0.390 0.000 0.616 107 A CB -0.567 18.151 19.000 -0.470 0.000 0.823 107 A HN 0.338 nan 8.150 nan 0.000 0.442 108 S N -0.107 115.487 115.700 -0.176 0.000 2.370 108 S HA -0.238 4.234 4.470 0.002 0.000 0.226 108 S C 2.097 176.621 174.600 -0.126 0.000 1.033 108 S CA 1.861 59.980 58.200 -0.136 0.000 1.011 108 S CB -0.312 62.801 63.200 -0.146 0.000 0.852 108 S HN 0.731 nan 8.310 nan 0.000 0.457 109 Q N -0.971 118.632 119.800 -0.329 0.000 2.204 109 Q HA 0.187 4.528 4.340 0.002 0.000 0.198 109 Q C 1.094 176.753 176.000 -0.568 0.000 0.946 109 Q CA 0.927 56.377 55.803 -0.589 0.000 0.859 109 Q CB 0.041 28.005 28.738 -1.290 0.000 0.946 109 Q HN 0.587 nan 8.270 nan 0.000 0.474 110 F N -0.868 119.031 119.950 -0.086 0.000 2.746 110 F HA 0.243 4.771 4.527 0.002 0.000 0.313 110 F C 0.838 176.539 175.800 -0.165 0.000 1.095 110 F CA -0.669 57.225 58.000 -0.177 0.000 1.224 110 F CB 0.977 39.756 39.000 -0.369 0.000 1.060 110 F HN -0.200 nan 8.300 nan 0.000 0.584 111 S N 0.895 116.614 115.700 0.032 0.000 2.549 111 S HA 0.014 4.485 4.470 0.002 0.000 0.279 111 S C 0.669 175.289 174.600 0.034 0.000 1.321 111 S CA -0.405 57.794 58.200 -0.003 0.000 1.054 111 S CB 0.326 63.507 63.200 -0.031 0.000 0.899 111 S HN 0.150 nan 8.310 nan 0.000 0.497 112 D N 2.856 123.214 120.400 -0.071 0.000 2.370 112 D HA 0.131 4.772 4.640 0.002 0.000 0.230 112 D C 0.104 176.421 176.300 0.029 0.000 1.143 112 D CA 0.122 54.042 54.000 -0.133 0.000 0.834 112 D CB -0.164 40.544 40.800 -0.153 0.000 0.944 112 D HN 0.375 nan 8.370 nan 0.000 0.504 113 C N 0.560 119.954 119.300 0.157 0.000 2.454 113 C HA 0.345 4.806 4.460 0.002 0.000 0.336 113 C C 1.941 177.136 174.990 0.342 0.000 1.189 113 C CA -0.465 58.682 59.018 0.214 0.000 1.877 113 C CB 1.260 29.127 27.740 0.212 0.000 2.348 113 C HN 0.283 nan 8.230 nan 0.000 0.508 114 S N 1.513 117.359 115.700 0.244 0.000 2.603 114 S HA -0.074 4.397 4.470 0.002 0.000 0.220 114 S C 1.358 175.960 174.600 0.003 0.000 0.967 114 S CA 0.842 59.100 58.200 0.096 0.000 0.920 114 S CB -0.440 62.789 63.200 0.047 0.000 0.773 114 S HN 1.132 nan 8.310 nan 0.000 0.529 115 S N 1.527 117.286 115.700 0.098 0.000 2.595 115 S HA 0.216 4.688 4.470 0.002 0.000 0.235 115 S C 1.870 176.505 174.600 0.059 0.000 0.974 115 S CA 0.379 58.634 58.200 0.092 0.000 0.942 115 S CB -0.569 62.747 63.200 0.193 0.000 0.766 115 S HN 0.680 nan 8.310 nan 0.000 0.536 116 A N 2.378 125.224 122.820 0.042 0.000 1.958 116 A HA -0.166 4.155 4.320 0.002 0.000 0.221 116 A C 2.168 179.668 177.584 -0.140 0.000 1.178 116 A CA 1.800 53.833 52.037 -0.007 0.000 0.642 116 A CB -0.624 18.471 19.000 0.158 0.000 0.816 116 A HN 0.418 nan 8.150 nan 0.000 0.453 117 K N -0.100 120.159 120.400 -0.236 0.000 2.211 117 K HA 0.022 4.343 4.320 0.002 0.000 0.204 117 K C 1.255 177.788 176.600 -0.113 0.000 1.047 117 K CA 1.121 57.271 56.287 -0.229 0.000 0.935 117 K CB -0.614 31.739 32.500 -0.244 0.000 0.728 117 K HN 0.451 nan 8.250 nan 0.000 0.452 118 A N 0.431 123.220 122.820 -0.051 0.000 3.003 118 A HA 0.247 4.568 4.320 0.002 0.000 0.301 118 A C -0.436 177.167 177.584 0.032 0.000 1.280 118 A CA -0.432 51.601 52.037 -0.006 0.000 0.973 118 A CB -0.476 18.535 19.000 0.019 0.000 1.110 118 A HN 0.314 nan 8.150 nan 0.000 0.590 119 R N -1.016 119.490 120.500 0.009 0.000 3.502 119 R HA -0.261 4.080 4.340 0.002 0.000 0.266 119 R C 1.122 177.500 176.300 0.130 0.000 1.077 119 R CA 0.737 56.862 56.100 0.041 0.000 0.718 119 R CB -2.322 28.017 30.300 0.064 0.000 1.120 119 R HN 1.734 nan 8.270 nan 0.000 0.457 120 G N -0.045 108.829 108.800 0.124 0.000 2.162 120 G HA2 -0.365 3.597 3.960 0.002 0.000 0.260 120 G HA3 -0.365 3.597 3.960 0.002 0.000 0.260 120 G C -0.119 174.979 174.900 0.329 0.000 0.976 120 G CA 0.285 45.529 45.100 0.241 0.000 0.655 120 G HN 0.576 nan 8.290 nan 0.000 0.533 121 D N -0.113 120.420 120.400 0.221 0.000 2.390 121 D HA 0.426 5.067 4.640 0.002 0.000 0.249 121 D C 1.471 177.876 176.300 0.175 0.000 1.144 121 D CA -0.158 53.954 54.000 0.187 0.000 0.880 121 D CB 0.403 41.272 40.800 0.115 0.000 1.182 121 D HN 0.135 nan 8.370 nan 0.000 0.451 122 L N 2.800 124.138 121.223 0.191 0.000 2.766 122 L HA 0.383 4.724 4.340 0.002 0.000 0.242 122 L C 1.287 178.262 176.870 0.175 0.000 1.136 122 L CA 0.037 54.973 54.840 0.160 0.000 0.933 122 L CB -0.359 41.781 42.059 0.136 0.000 1.241 122 L HN 0.733 nan 8.230 nan 0.000 0.522 123 G N 0.827 109.712 108.800 0.142 0.000 2.782 123 G HA2 -0.095 3.867 3.960 0.002 0.000 0.228 123 G HA3 -0.095 3.867 3.960 0.002 0.000 0.228 123 G C -0.202 174.766 174.900 0.114 0.000 1.372 123 G CA -0.429 44.731 45.100 0.100 0.000 0.862 123 G HN 0.382 nan 8.290 nan 0.000 0.547 124 A N -0.406 122.438 122.820 0.041 0.000 2.304 124 A HA 1.024 5.345 4.320 0.002 0.000 0.271 124 A C -0.104 177.516 177.584 0.060 0.000 1.091 124 A CA 0.838 52.829 52.037 -0.077 0.000 0.812 124 A CB 0.400 19.357 19.000 -0.073 0.000 1.056 124 A HN 2.216 nan 8.150 nan 0.000 0.489 125 F N -0.901 119.070 119.950 0.035 0.000 2.693 125 F HA 0.693 5.222 4.527 0.002 0.000 0.309 125 F C -0.098 175.815 175.800 0.190 0.000 1.129 125 F CA -0.515 57.538 58.000 0.088 0.000 0.948 125 F CB 0.784 39.836 39.000 0.087 0.000 1.315 125 F HN 0.667 nan 8.300 nan 0.000 0.447 126 S N 0.351 116.324 115.700 0.455 0.000 2.766 126 S HA 0.691 5.163 4.470 0.002 0.000 0.307 126 S C -0.475 174.380 174.600 0.426 0.000 1.121 126 S CA -1.291 57.178 58.200 0.448 0.000 0.980 126 S CB 1.375 64.697 63.200 0.202 0.000 1.159 126 S HN 0.817 nan 8.310 nan 0.000 0.546 127 R N -0.191 120.335 120.500 0.043 0.000 2.623 127 R HA 0.433 4.774 4.340 0.002 0.000 0.271 127 R C 1.264 177.572 176.300 0.013 0.000 1.043 127 R CA 0.929 56.974 56.100 -0.091 0.000 1.083 127 R CB -0.115 29.972 30.300 -0.355 0.000 0.974 127 R HN 1.218 nan 8.270 nan 0.000 0.436 128 G N 1.264 110.077 108.800 0.021 0.000 2.195 128 G HA2 -0.268 3.693 3.960 0.002 0.000 0.224 128 G HA3 -0.268 3.693 3.960 0.002 0.000 0.224 128 G C 0.612 175.525 174.900 0.021 0.000 0.990 128 G CA 0.145 45.254 45.100 0.015 0.000 0.639 128 G HN 0.636 nan 8.290 nan 0.000 0.514 129 Q N -0.772 119.050 119.800 0.037 0.000 2.391 129 Q HA 0.447 4.788 4.340 0.002 0.000 0.243 129 Q C 1.040 176.976 176.000 -0.107 0.000 0.874 129 Q CA 0.260 56.054 55.803 -0.016 0.000 0.950 129 Q CB 0.529 29.275 28.738 0.013 0.000 1.103 129 Q HN 0.447 nan 8.270 nan 0.000 0.544 130 M N 1.172 120.687 119.600 -0.142 0.000 2.598 130 M HA 0.276 4.757 4.480 0.002 0.000 0.317 130 M C -0.231 175.994 176.300 -0.126 0.000 1.201 130 M CA -0.496 54.647 55.300 -0.262 0.000 0.971 130 M CB 1.200 33.507 32.600 -0.489 0.000 1.657 130 M HN 0.038 nan 8.290 nan 0.000 0.470 131 Q N 0.858 120.571 119.800 -0.144 0.000 2.310 131 Q HA -0.122 4.220 4.340 0.002 0.000 0.315 131 Q C 0.716 176.739 176.000 0.039 0.000 1.081 131 Q CA 0.336 56.117 55.803 -0.037 0.000 0.981 131 Q CB 0.534 29.259 28.738 -0.021 0.000 1.184 131 Q HN 0.395 nan 8.270 nan 0.000 0.389 132 K N 4.035 124.465 120.400 0.051 0.000 2.074 132 K HA -0.160 4.162 4.320 0.002 0.000 0.209 132 K C -1.054 175.605 176.600 0.098 0.000 1.048 132 K CA 1.842 58.170 56.287 0.069 0.000 0.926 132 K CB -0.943 31.586 32.500 0.049 0.000 0.713 132 K HN 0.421 nan 8.250 nan 0.000 0.444 133 P HA -0.092 nan 4.420 nan 0.000 0.216 133 P C 1.184 178.544 177.300 0.100 0.000 1.153 133 P CA 0.988 64.156 63.100 0.114 0.000 0.848 133 P CB -0.108 31.685 31.700 0.156 0.000 0.787 134 F N 1.046 120.958 119.950 -0.064 0.000 2.126 134 F HA -0.208 4.321 4.527 0.002 0.000 0.299 134 F C 2.402 178.181 175.800 -0.036 0.000 1.096 134 F CA 1.683 59.595 58.000 -0.148 0.000 1.255 134 F CB -0.255 38.539 39.000 -0.344 0.000 0.997 134 F HN -0.086 nan 8.300 nan 0.000 0.479 135 E N 0.007 120.387 120.200 0.299 0.000 2.051 135 E HA -0.249 4.103 4.350 0.002 0.000 0.192 135 E C 1.810 178.606 176.600 0.328 0.000 0.991 135 E CA 1.704 58.325 56.400 0.368 0.000 0.799 135 E CB -0.301 29.564 29.700 0.275 0.000 0.748 135 E HN 0.390 nan 8.360 nan 0.000 0.449 136 D N 0.476 120.978 120.400 0.169 0.000 2.104 136 D HA -0.163 4.478 4.640 0.002 0.000 0.194 136 D C 1.908 178.248 176.300 0.067 0.000 0.994 136 D CA 1.493 55.562 54.000 0.117 0.000 0.830 136 D CB -0.353 40.480 40.800 0.056 0.000 0.959 136 D HN 0.331 nan 8.370 nan 0.000 0.452 137 A N 0.786 123.596 122.820 -0.017 0.000 1.883 137 A HA -0.179 4.143 4.320 0.002 0.000 0.217 137 A C 2.483 179.991 177.584 -0.126 0.000 1.186 137 A CA 2.102 54.070 52.037 -0.115 0.000 0.624 137 A CB -0.642 18.249 19.000 -0.181 0.000 0.822 137 A HN 0.182 nan 8.150 nan 0.000 0.444 138 S N -0.917 114.708 115.700 -0.125 0.000 2.382 138 S HA -0.106 4.365 4.470 0.002 0.000 0.228 138 S C 1.523 176.010 174.600 -0.189 0.000 1.027 138 S CA 1.535 59.651 58.200 -0.141 0.000 0.991 138 S CB -0.486 62.757 63.200 0.071 0.000 0.823 138 S HN 0.548 nan 8.310 nan 0.000 0.469 139 F N 1.220 121.166 119.950 -0.007 0.000 2.512 139 F HA 0.244 4.772 4.527 0.003 0.000 0.296 139 F C 2.315 178.089 175.800 -0.044 0.000 1.110 139 F CA 0.449 58.436 58.000 -0.021 0.000 1.446 139 F CB -0.314 38.692 39.000 0.010 0.000 1.092 139 F HN 0.167 nan 8.300 nan 0.000 0.554 140 A N -0.090 122.772 122.820 0.070 0.000 2.123 140 A HA 0.141 4.463 4.320 0.002 0.000 0.214 140 A C 1.059 178.623 177.584 -0.034 0.000 1.152 140 A CA 0.161 52.192 52.037 -0.010 0.000 0.728 140 A CB -0.685 18.256 19.000 -0.099 0.000 0.814 140 A HN 0.180 nan 8.150 nan 0.000 0.464 141 L N 0.124 121.307 121.223 -0.067 0.000 2.452 141 L HA 0.290 4.631 4.340 0.002 0.000 0.267 141 L C 0.712 177.558 176.870 -0.040 0.000 1.188 141 L CA -0.423 54.383 54.840 -0.057 0.000 0.821 141 L CB 0.508 42.502 42.059 -0.108 0.000 1.102 141 L HN 0.260 nan 8.230 nan 0.000 0.470 142 R N -0.096 120.400 120.500 -0.006 0.000 2.596 142 R HA 0.323 4.665 4.340 0.002 0.000 0.267 142 R C -0.445 175.819 176.300 -0.061 0.000 1.026 142 R CA -0.536 55.548 56.100 -0.025 0.000 1.087 142 R CB 1.007 31.307 30.300 -0.001 0.000 1.132 142 R HN 0.523 nan 8.270 nan 0.000 0.531 143 T N 1.025 115.536 114.554 -0.072 0.000 2.905 143 T HA 0.212 4.564 4.350 0.002 0.000 0.299 143 T C 1.222 175.881 174.700 -0.068 0.000 1.024 143 T CA 1.262 63.311 62.100 -0.084 0.000 1.151 143 T CB 0.471 69.293 68.868 -0.075 0.000 0.987 143 T HN 0.831 nan 8.240 nan 0.000 0.535 144 G N 2.761 111.514 108.800 -0.079 0.000 2.268 144 G HA2 -0.214 3.747 3.960 0.002 0.000 0.240 144 G HA3 -0.214 3.747 3.960 0.002 0.000 0.240 144 G C 0.018 174.881 174.900 -0.061 0.000 1.010 144 G CA -0.010 45.051 45.100 -0.065 0.000 0.618 144 G HN 0.694 nan 8.290 nan 0.000 0.516 145 E N 0.076 120.242 120.200 -0.056 0.000 2.318 145 E HA 0.633 4.985 4.350 0.002 0.000 0.265 145 E C 0.065 176.626 176.600 -0.065 0.000 1.069 145 E CA -0.417 55.965 56.400 -0.029 0.000 0.893 145 E CB 1.048 30.755 29.700 0.012 0.000 1.076 145 E HN 0.348 nan 8.360 nan 0.000 0.414 146 M N 1.791 121.373 119.600 -0.031 0.000 2.393 146 M HA 0.228 4.710 4.480 0.002 0.000 0.316 146 M C -0.327 175.963 176.300 -0.016 0.000 1.087 146 M CA -0.483 54.790 55.300 -0.046 0.000 0.937 146 M CB 1.577 34.172 32.600 -0.008 0.000 1.668 146 M HN 0.588 nan 8.290 nan 0.000 0.438 147 S N 2.871 118.547 115.700 -0.039 0.000 2.624 147 S HA 0.673 5.144 4.470 0.002 0.000 0.263 147 S C 0.381 174.989 174.600 0.013 0.000 1.287 147 S CA -0.313 57.860 58.200 -0.045 0.000 0.990 147 S CB 0.978 64.131 63.200 -0.078 0.000 0.950 147 S HN 0.857 nan 8.310 nan 0.000 0.561 148 G N -0.091 108.718 108.800 0.014 0.000 2.582 148 G HA2 0.544 4.505 3.960 0.002 0.000 0.232 148 G HA3 0.544 4.505 3.960 0.002 0.000 0.232 148 G C -2.953 171.977 174.900 0.050 0.000 1.458 148 G CA -1.711 43.426 45.100 0.061 0.000 1.062 148 G HN 0.605 nan 8.290 nan 0.000 0.566 149 P HA 0.335 nan 4.420 nan 0.000 0.276 149 P C -0.723 176.534 177.300 -0.071 0.000 1.243 149 P CA -0.149 62.903 63.100 -0.080 0.000 0.768 149 P CB 1.407 33.022 31.700 -0.142 0.000 0.856 150 V N 5.476 125.332 119.914 -0.097 0.000 2.448 150 V HA 0.405 4.527 4.120 0.002 0.000 0.295 150 V C -0.334 175.810 176.094 0.083 0.000 1.025 150 V CA -0.386 61.961 62.300 0.077 0.000 0.859 150 V CB 0.810 32.673 31.823 0.067 0.000 0.988 150 V HN 0.335 nan 8.190 nan 0.000 0.431 151 F N 3.126 123.207 119.950 0.218 0.000 2.420 151 F HA 0.742 5.271 4.527 0.003 0.000 0.342 151 F C 0.725 176.674 175.800 0.247 0.000 1.113 151 F CA -0.312 57.832 58.000 0.240 0.000 1.059 151 F CB 2.083 41.183 39.000 0.167 0.000 1.128 151 F HN 0.600 nan 8.300 nan 0.000 0.475 152 T N -2.429 112.394 114.554 0.448 0.000 2.804 152 T HA 0.305 4.656 4.350 0.002 0.000 0.290 152 T C 0.173 175.032 174.700 0.265 0.000 1.099 152 T CA -0.822 61.476 62.100 0.331 0.000 1.011 152 T CB 1.537 70.622 68.868 0.362 0.000 1.291 152 T HN 0.326 nan 8.240 nan 0.000 0.523 153 D N 0.520 121.028 120.400 0.179 0.000 2.350 153 D HA 0.044 4.685 4.640 0.002 0.000 0.216 153 D C 1.902 178.247 176.300 0.075 0.000 0.968 153 D CA 0.732 54.809 54.000 0.128 0.000 0.894 153 D CB -0.184 40.669 40.800 0.088 0.000 0.909 153 D HN 0.491 nan 8.370 nan 0.000 0.520 154 S N -0.533 115.223 115.700 0.093 0.000 2.436 154 S HA 0.280 4.752 4.470 0.002 0.000 0.228 154 S C 1.350 175.877 174.600 -0.122 0.000 1.014 154 S CA 0.634 58.839 58.200 0.008 0.000 0.950 154 S CB 0.643 63.885 63.200 0.069 0.000 0.784 154 S HN 0.511 nan 8.310 nan 0.000 0.504 155 G N 0.662 109.416 108.800 -0.076 0.000 2.292 155 G HA2 0.144 4.105 3.960 0.002 0.000 0.194 155 G HA3 0.144 4.105 3.960 0.002 0.000 0.194 155 G C -1.717 173.153 174.900 -0.050 0.000 1.329 155 G CA -0.918 44.074 45.100 -0.180 0.000 1.100 155 G HN 0.194 nan 8.290 nan 0.000 0.470 156 I N 1.972 122.437 120.570 -0.175 0.000 2.406 156 I HA 0.432 4.604 4.170 0.002 0.000 0.290 156 I C -0.418 175.553 176.117 -0.243 0.000 0.999 156 I CA -0.805 60.348 61.300 -0.245 0.000 1.124 156 I CB 1.770 39.589 38.000 -0.301 0.000 1.289 156 I HN 0.406 nan 8.210 nan 0.000 0.441 157 H N 6.358 125.424 119.070 -0.006 0.000 2.499 157 H HA 0.571 5.128 4.556 0.003 0.000 0.340 157 H C -0.641 174.739 175.328 0.086 0.000 1.148 157 H CA -0.665 55.469 56.048 0.142 0.000 1.215 157 H CB 2.686 32.661 29.762 0.356 0.000 1.529 157 H HN 0.374 nan 8.280 nan 0.000 0.510 158 I N 3.405 124.140 120.570 0.275 0.000 2.354 158 I HA 0.256 4.428 4.170 0.002 0.000 0.292 158 I C -0.058 176.269 176.117 0.350 0.000 0.989 158 I CA -0.388 61.075 61.300 0.273 0.000 1.188 158 I CB 1.305 39.501 38.000 0.328 0.000 1.342 158 I HN 0.251 nan 8.210 nan 0.000 0.457 159 I N 6.705 127.363 120.570 0.148 0.000 2.433 159 I HA 0.375 4.547 4.170 0.002 0.000 0.292 159 I C -0.915 175.122 176.117 -0.133 0.000 1.001 159 I CA -0.777 60.532 61.300 0.014 0.000 1.119 159 I CB 2.093 39.923 38.000 -0.283 0.000 1.289 159 I HN 0.343 nan 8.210 nan 0.000 0.438 160 L N 6.865 127.920 121.223 -0.279 0.000 2.325 160 L HA 0.498 4.840 4.340 0.002 0.000 0.281 160 L C -0.287 176.430 176.870 -0.255 0.000 1.004 160 L CA -0.315 54.278 54.840 -0.411 0.000 0.823 160 L CB 1.355 42.861 42.059 -0.922 0.000 1.236 160 L HN 0.535 nan 8.230 nan 0.000 0.415 161 R N 2.310 122.688 120.500 -0.203 0.000 2.216 161 R HA 0.296 4.637 4.340 0.002 0.000 0.332 161 R C 0.485 176.688 176.300 -0.162 0.000 1.056 161 R CA 0.681 56.672 56.100 -0.182 0.000 0.901 161 R CB 0.715 30.905 30.300 -0.184 0.000 1.039 161 R HN 0.893 nan 8.270 nan 0.000 0.456 162 T N -0.198 114.267 114.554 -0.149 0.000 3.022 162 T HA 0.255 4.606 4.350 0.002 0.000 0.250 162 T C 0.240 174.875 174.700 -0.109 0.000 1.060 162 T CA 0.032 62.063 62.100 -0.115 0.000 1.013 162 T CB 0.342 69.158 68.868 -0.086 0.000 0.982 162 T HN 0.640 nan 8.240 nan 0.000 0.508 163 E N 0.000 120.114 120.200 -0.143 0.000 2.725 163 E HA 0.000 4.351 4.350 0.002 0.000 0.291 163 E CA 0.000 56.319 56.400 -0.135 0.000 0.976 163 E CB 0.000 29.628 29.700 -0.120 0.000 0.812 163 E HN 0.000 nan 8.360 nan 0.000 0.440