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 1lba_1_A DATA FIRST_RESID 1 DATA SEQUENCE AXXXXKQRES TDAIFVHCSA TKPSQNVGVR EIRQWHKEQG WLDVGYHFII DATA SEQUENCE KRDGTVEAGR DEMAVGSHAK GYNHNSIGVC LVGGIDDKGK FDANFTPAQM DATA SEQUENCE QSLRSLLVTL LAKYEGAVLR AHHEVAPKAC PSFDLKRWWE KNELVTSDRG 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 1 A HA 0.000 nan 4.320 nan 0.000 0.244 1 A C 0.000 177.594 177.584 0.016 0.000 1.274 1 A CA 0.000 52.045 52.037 0.014 0.000 0.836 1 A CB 0.000 19.008 19.000 0.014 0.000 0.831 7 Q N 0.966 120.787 119.800 0.035 0.000 2.215 7 Q HA 0.387 4.514 4.340 -0.356 0.000 0.256 7 Q C -0.541 175.482 176.000 0.040 0.000 0.972 7 Q CA -0.978 54.849 55.803 0.041 0.000 0.889 7 Q CB 1.772 30.533 28.738 0.038 0.000 1.281 7 Q HN 0.330 nan 8.270 nan 0.000 0.456 8 R N 1.299 121.820 120.500 0.035 0.000 2.738 8 R HA -0.049 4.078 4.340 -0.356 0.000 0.268 8 R C 1.550 177.867 176.300 0.028 0.000 1.062 8 R CA -0.107 56.011 56.100 0.030 0.000 1.158 8 R CB 0.538 30.838 30.300 -0.001 0.000 1.046 8 R HN 0.712 nan 8.270 nan 0.000 0.493 9 E N 0.998 121.220 120.200 0.037 0.000 2.033 9 E HA -0.061 4.076 4.350 -0.356 0.000 0.189 9 E C 0.236 176.853 176.600 0.028 0.000 0.979 9 E CA 0.892 57.314 56.400 0.037 0.000 0.802 9 E CB -0.009 29.720 29.700 0.047 0.000 0.763 9 E HN 0.499 nan 8.360 nan 0.000 0.449 10 S N -0.654 115.055 115.700 0.015 0.000 2.745 10 S HA 0.645 4.902 4.470 -0.356 0.000 0.306 10 S C -0.491 174.078 174.600 -0.052 0.000 1.137 10 S CA -0.762 57.439 58.200 0.001 0.000 0.900 10 S CB 1.769 64.978 63.200 0.014 0.000 1.176 10 S HN 0.070 nan 8.310 nan 0.000 0.520 11 T N 1.488 116.003 114.554 -0.066 0.000 3.133 11 T HA 0.351 4.487 4.350 -0.356 0.000 0.368 11 T C -0.916 173.745 174.700 -0.066 0.000 1.190 11 T CA -0.512 61.500 62.100 -0.147 0.000 1.282 11 T CB 0.782 69.404 68.868 -0.410 0.000 1.042 11 T HN 0.521 nan 8.240 nan 0.000 0.536 12 D N 2.020 122.396 120.400 -0.039 0.000 2.277 12 D HA 0.303 4.729 4.640 -0.356 0.000 0.208 12 D C 0.966 177.249 176.300 -0.028 0.000 0.962 12 D CA 0.611 54.605 54.000 -0.012 0.000 0.865 12 D CB 0.357 41.166 40.800 0.016 0.000 0.939 12 D HN 0.689 nan 8.370 nan 0.000 0.510 13 A N -0.460 122.341 122.820 -0.033 0.000 2.609 13 A HA 0.655 4.761 4.320 -0.356 0.000 0.291 13 A C -1.648 175.879 177.584 -0.095 0.000 1.096 13 A CA -0.598 51.378 52.037 -0.102 0.000 0.684 13 A CB 1.210 20.125 19.000 -0.142 0.000 1.282 13 A HN -0.036 nan 8.150 nan 0.000 0.412 14 I N 0.922 121.372 120.570 -0.201 0.000 2.410 14 I HA 0.486 4.442 4.170 -0.356 0.000 0.286 14 I C -1.098 174.840 176.117 -0.298 0.000 1.009 14 I CA 0.075 61.283 61.300 -0.153 0.000 1.111 14 I CB 1.139 39.054 38.000 -0.141 0.000 1.262 14 I HN 0.489 nan 8.210 nan 0.000 0.443 15 F N 5.372 125.197 119.950 -0.208 0.000 2.399 15 F HA 0.605 4.931 4.527 -0.335 0.000 0.334 15 F C 0.211 175.741 175.800 -0.451 0.000 1.097 15 F CA -0.557 57.242 58.000 -0.334 0.000 1.076 15 F CB 1.512 40.338 39.000 -0.290 0.000 1.162 15 F HN 0.015 nan 8.300 nan 0.000 0.495 16 V N 3.889 123.555 119.914 -0.414 0.000 2.513 16 V HA 0.442 4.349 4.120 -0.356 0.000 0.299 16 V C -0.339 175.421 176.094 -0.557 0.000 1.035 16 V CA -0.687 61.371 62.300 -0.404 0.000 0.889 16 V CB 1.512 33.149 31.823 -0.310 0.000 0.988 16 V HN 0.682 nan 8.190 nan 0.000 0.440 17 H N 1.737 120.760 119.070 -0.078 0.000 2.907 17 H HA 0.626 4.963 4.556 -0.365 0.000 0.361 17 H C -0.633 174.632 175.328 -0.104 0.000 1.194 17 H CA -0.511 55.519 56.048 -0.029 0.000 1.152 17 H CB 2.040 31.837 29.762 0.060 0.000 1.867 17 H HN 0.881 nan 8.280 nan 0.000 0.561 18 C N -0.152 119.230 119.300 0.136 0.000 2.562 18 C HA 0.474 4.720 4.460 -0.356 0.000 0.332 18 C C 1.725 176.821 174.990 0.177 0.000 1.201 18 C CA -0.442 58.673 59.018 0.162 0.000 1.803 18 C CB 0.899 28.878 27.740 0.399 0.000 2.328 18 C HN 0.886 nan 8.230 nan 0.000 0.500 19 S N 0.665 116.470 115.700 0.176 0.000 2.603 19 S HA 0.332 4.588 4.470 -0.356 0.000 0.220 19 S C 1.222 175.986 174.600 0.275 0.000 0.967 19 S CA 0.674 59.013 58.200 0.231 0.000 0.920 19 S CB -0.713 62.607 63.200 0.201 0.000 0.773 19 S HN 2.732 nan 8.310 nan 0.000 0.529 20 A N 0.831 123.795 122.820 0.240 0.000 2.739 20 A HA -0.106 4.000 4.320 -0.356 0.000 0.296 20 A C 0.599 178.287 177.584 0.174 0.000 1.488 20 A CA 0.887 53.043 52.037 0.198 0.000 0.746 20 A CB -2.644 16.461 19.000 0.175 0.000 1.047 20 A HN 1.161 nan 8.150 nan 0.000 0.477 21 T N -2.420 112.242 114.554 0.180 0.000 2.942 21 T HA 0.712 4.849 4.350 -0.356 0.000 0.289 21 T C -0.070 174.683 174.700 0.089 0.000 1.044 21 T CA -0.753 61.440 62.100 0.154 0.000 1.023 21 T CB 1.560 70.567 68.868 0.231 0.000 1.123 21 T HN 0.491 nan 8.240 nan 0.000 0.512 22 K N 1.443 121.884 120.400 0.067 0.000 2.126 22 K HA 0.279 4.386 4.320 -0.356 0.000 0.257 22 K C -1.551 175.060 176.600 0.020 0.000 1.007 22 K CA -2.120 54.184 56.287 0.027 0.000 0.928 22 K CB 0.428 32.943 32.500 0.024 0.000 1.013 22 K HN 0.303 nan 8.250 nan 0.000 0.473 23 P HA -0.302 nan 4.420 nan 0.000 0.222 23 P C 0.833 178.140 177.300 0.011 0.000 1.157 23 P CA 1.814 64.906 63.100 -0.013 0.000 0.905 23 P CB -0.060 31.624 31.700 -0.027 0.000 0.792 24 S N -1.596 114.114 115.700 0.018 0.000 2.515 24 S HA -0.087 4.170 4.470 -0.356 0.000 0.231 24 S C 1.046 175.672 174.600 0.043 0.000 0.987 24 S CA 0.453 58.668 58.200 0.026 0.000 0.936 24 S CB -0.824 62.390 63.200 0.024 0.000 0.766 24 S HN 0.325 nan 8.310 nan 0.000 0.528 25 Q N 2.542 122.378 119.800 0.060 0.000 2.553 25 Q HA 0.244 4.371 4.340 -0.356 0.000 0.221 25 Q C -0.606 175.439 176.000 0.074 0.000 1.219 25 Q CA -0.343 55.514 55.803 0.090 0.000 0.955 25 Q CB -0.011 28.810 28.738 0.139 0.000 1.399 25 Q HN 0.191 nan 8.270 nan 0.000 0.551 26 N N 2.604 121.336 118.700 0.054 0.000 3.178 26 N HA 0.045 4.571 4.740 -0.356 0.000 0.300 26 N C -0.708 174.814 175.510 0.021 0.000 1.242 26 N CA -0.121 52.950 53.050 0.035 0.000 1.192 26 N CB 0.038 38.541 38.487 0.025 0.000 1.463 26 N HN 0.317 nan 8.380 nan 0.000 0.539 27 V N -1.352 118.571 119.914 0.014 0.000 3.093 27 V HA 1.052 4.959 4.120 -0.356 0.000 0.320 27 V C 0.809 176.854 176.094 -0.081 0.000 1.093 27 V CA -0.609 61.663 62.300 -0.047 0.000 1.016 27 V CB 1.397 33.165 31.823 -0.092 0.000 1.096 27 V HN 0.259 nan 8.190 nan 0.000 0.452 28 G N -0.778 107.941 108.800 -0.134 0.000 3.021 28 G HA2 0.515 4.261 3.960 -0.356 0.000 0.290 28 G HA3 0.515 4.261 3.960 -0.356 0.000 0.290 28 G C 0.523 175.313 174.900 -0.183 0.000 1.291 28 G CA 0.083 45.110 45.100 -0.122 0.000 0.834 28 G HN 1.594 nan 8.290 nan 0.000 0.564 29 V N -1.106 118.728 119.914 -0.133 0.000 2.490 29 V HA -0.097 3.810 4.120 -0.356 0.000 0.250 29 V C 2.516 178.503 176.094 -0.178 0.000 1.061 29 V CA 2.373 64.585 62.300 -0.147 0.000 1.064 29 V CB -0.877 30.894 31.823 -0.087 0.000 0.670 29 V HN 0.654 nan 8.190 nan 0.000 0.461 30 R N 0.513 120.924 120.500 -0.148 0.000 2.091 30 R HA -0.215 3.911 4.340 -0.356 0.000 0.238 30 R C 2.270 178.443 176.300 -0.210 0.000 1.136 30 R CA 2.316 58.335 56.100 -0.135 0.000 0.959 30 R CB -0.103 30.142 30.300 -0.091 0.000 0.856 30 R HN 0.651 nan 8.270 nan 0.000 0.437 31 E N 0.167 120.169 120.200 -0.330 0.000 2.042 31 E HA -0.041 4.096 4.350 -0.356 0.000 0.189 31 E C 1.908 177.910 176.600 -0.996 0.000 0.974 31 E CA 1.169 57.229 56.400 -0.567 0.000 0.806 31 E CB -0.100 29.241 29.700 -0.600 0.000 0.769 31 E HN 0.330 nan 8.360 nan 0.000 0.451 32 I N 0.925 120.919 120.570 -0.961 0.000 2.454 32 I HA -0.244 3.712 4.170 -0.356 0.000 0.254 32 I C 2.537 178.324 176.117 -0.551 0.000 1.156 32 I CA 0.945 61.731 61.300 -0.857 0.000 1.433 32 I CB -0.222 37.449 38.000 -0.548 0.000 1.082 32 I HN 0.045 nan 8.210 nan 0.000 0.432 33 R N 1.113 121.404 120.500 -0.349 0.000 2.066 33 R HA -0.230 3.896 4.340 -0.356 0.000 0.232 33 R C 2.365 178.641 176.300 -0.041 0.000 1.131 33 R CA 1.702 57.703 56.100 -0.164 0.000 0.955 33 R CB -0.262 29.973 30.300 -0.109 0.000 0.851 33 R HN 0.388 nan 8.270 nan 0.000 0.432 34 Q N -0.334 119.425 119.800 -0.069 0.000 2.061 34 Q HA -0.191 3.936 4.340 -0.356 0.000 0.204 34 Q C 1.528 177.677 176.000 0.247 0.000 0.984 34 Q CA 1.819 57.660 55.803 0.064 0.000 0.846 34 Q CB -0.137 28.625 28.738 0.040 0.000 0.902 34 Q HN 0.448 nan 8.270 nan 0.000 0.421 35 W N 0.006 121.346 121.300 0.066 0.000 2.374 35 W HA -0.112 4.332 4.660 -0.359 0.000 0.288 35 W C 2.049 178.733 176.519 0.275 0.000 1.218 35 W CA 0.854 58.280 57.345 0.135 0.000 1.245 35 W CB -1.001 28.537 29.460 0.131 0.000 1.126 35 W HN 0.409 nan 8.180 nan 0.000 0.545 36 H N -0.308 118.958 119.070 0.325 0.000 2.403 36 H HA 0.016 4.361 4.556 -0.352 0.000 0.298 36 H C 2.000 177.532 175.328 0.339 0.000 1.059 36 H CA 1.224 57.465 56.048 0.321 0.000 1.363 36 H CB -0.273 29.567 29.762 0.130 0.000 1.410 36 H HN 0.107 nan 8.280 nan 0.000 0.528 37 K N 0.539 121.143 120.400 0.340 0.000 2.103 37 K HA -0.088 4.018 4.320 -0.356 0.000 0.204 37 K C 1.927 178.625 176.600 0.162 0.000 1.052 37 K CA 1.060 57.476 56.287 0.216 0.000 0.945 37 K CB 0.120 32.708 32.500 0.146 0.000 0.722 37 K HN 0.369 nan 8.250 nan 0.000 0.443 38 E N 0.978 121.285 120.200 0.178 0.000 2.160 38 E HA -0.219 3.918 4.350 -0.356 0.000 0.195 38 E C 1.565 178.216 176.600 0.085 0.000 0.991 38 E CA 1.083 57.556 56.400 0.121 0.000 0.810 38 E CB 0.012 29.792 29.700 0.134 0.000 0.742 38 E HN 0.292 nan 8.360 nan 0.000 0.466 39 Q N -0.847 119.032 119.800 0.131 0.000 2.466 39 Q HA 0.066 4.193 4.340 -0.356 0.000 0.210 39 Q C 0.909 176.785 176.000 -0.208 0.000 0.961 39 Q CA 0.485 56.291 55.803 0.005 0.000 0.953 39 Q CB 0.666 29.476 28.738 0.120 0.000 1.011 39 Q HN 0.424 nan 8.270 nan 0.000 0.516 40 G N -1.150 107.574 108.800 -0.127 0.000 2.179 40 G HA2 -0.184 3.563 3.960 -0.356 0.000 0.220 40 G HA3 -0.184 3.563 3.960 -0.356 0.000 0.220 40 G C -0.189 174.558 174.900 -0.256 0.000 0.990 40 G CA -0.547 44.409 45.100 -0.240 0.000 0.646 40 G HN 0.197 nan 8.290 nan 0.000 0.517 41 W N -0.142 121.144 121.300 -0.023 0.000 2.166 41 W HA 0.582 5.024 4.660 -0.364 0.000 0.364 41 W C 1.129 177.639 176.519 -0.017 0.000 1.344 41 W CA -0.602 56.719 57.345 -0.039 0.000 1.471 41 W CB 0.236 29.649 29.460 -0.077 0.000 1.220 41 W HN -0.125 nan 8.180 nan 0.000 0.666 42 L N 0.462 121.832 121.223 0.245 0.000 2.418 42 L HA 0.031 4.157 4.340 -0.356 0.000 0.218 42 L C 0.377 177.307 176.870 0.100 0.000 1.125 42 L CA 1.700 56.614 54.840 0.124 0.000 0.835 42 L CB -1.167 40.942 42.059 0.083 0.000 0.953 42 L HN 0.347 nan 8.230 nan 0.000 0.454 43 D N -2.608 117.857 120.400 0.110 0.000 2.792 43 D HA 0.167 4.593 4.640 -0.356 0.000 0.335 43 D C -0.853 175.475 176.300 0.048 0.000 1.353 43 D CA -0.365 53.664 54.000 0.049 0.000 0.839 43 D CB 1.644 42.440 40.800 -0.005 0.000 1.396 43 D HN -0.293 nan 8.370 nan 0.000 0.479 44 V N 0.527 120.435 119.914 -0.010 0.000 2.673 44 V HA 0.428 4.334 4.120 -0.356 0.000 0.303 44 V C 1.735 177.747 176.094 -0.135 0.000 1.046 44 V CA 0.611 62.889 62.300 -0.037 0.000 1.126 44 V CB 0.655 32.421 31.823 -0.096 0.000 0.934 44 V HN 0.701 nan 8.190 nan 0.000 0.487 45 G N 2.218 110.856 108.800 -0.270 0.000 2.880 45 G HA2 0.085 3.831 3.960 -0.356 0.000 0.209 45 G HA3 0.085 3.831 3.960 -0.356 0.000 0.209 45 G C 0.160 174.772 174.900 -0.480 0.000 1.157 45 G CA 0.062 44.844 45.100 -0.530 0.000 0.779 45 G HN 0.630 nan 8.290 nan 0.000 0.539 46 Y N -1.274 118.937 120.300 -0.149 0.000 2.419 46 Y HA 0.488 4.823 4.550 -0.358 0.000 0.328 46 Y C 1.180 176.917 175.900 -0.272 0.000 1.162 46 Y CA -1.022 56.983 58.100 -0.158 0.000 1.174 46 Y CB 1.367 39.794 38.460 -0.056 0.000 1.228 46 Y HN 0.104 nan 8.280 nan 0.000 0.473 47 H N 0.274 119.360 119.070 0.025 0.000 2.448 47 H HA 0.198 4.537 4.556 -0.361 0.000 0.292 47 H C -0.911 174.101 175.328 -0.527 0.000 1.035 47 H CA 0.932 56.819 56.048 -0.269 0.000 1.349 47 H CB 0.250 29.868 29.762 -0.241 0.000 1.425 47 H HN 0.356 nan 8.280 nan 0.000 0.539 48 F N -0.050 119.989 119.950 0.148 0.000 2.574 48 F HA 0.396 4.708 4.527 -0.358 0.000 0.313 48 F C -1.029 174.765 175.800 -0.009 0.000 1.130 48 F CA -1.037 56.999 58.000 0.060 0.000 0.936 48 F CB 1.599 40.624 39.000 0.042 0.000 1.219 48 F HN -0.237 nan 8.300 nan 0.000 0.445 49 I N 3.998 124.648 120.570 0.134 0.000 2.404 49 I HA 0.423 4.380 4.170 -0.356 0.000 0.293 49 I C -0.580 175.547 176.117 0.017 0.000 0.992 49 I CA -0.299 61.008 61.300 0.010 0.000 1.149 49 I CB 1.585 39.567 38.000 -0.030 0.000 1.315 49 I HN 0.397 nan 8.210 nan 0.000 0.446 50 I N 6.842 127.395 120.570 -0.028 0.000 2.330 50 I HA 0.289 4.246 4.170 -0.356 0.000 0.286 50 I C 0.168 176.272 176.117 -0.020 0.000 1.025 50 I CA -0.697 60.589 61.300 -0.024 0.000 1.197 50 I CB 0.433 38.398 38.000 -0.059 0.000 1.358 50 I HN 0.492 nan 8.210 nan 0.000 0.467 51 K N 5.206 125.602 120.400 -0.006 0.000 2.187 51 K HA 0.239 4.346 4.320 -0.356 0.000 0.247 51 K C 0.888 177.497 176.600 0.015 0.000 1.019 51 K CA -0.442 55.846 56.287 0.001 0.000 0.893 51 K CB 0.767 33.266 32.500 -0.001 0.000 1.025 51 K HN 0.496 nan 8.250 nan 0.000 0.500 52 R N 0.993 121.509 120.500 0.026 0.000 2.189 52 R HA -0.101 4.026 4.340 -0.356 0.000 0.218 52 R C 1.013 177.327 176.300 0.024 0.000 1.074 52 R CA 1.345 57.467 56.100 0.036 0.000 0.991 52 R CB -0.125 30.198 30.300 0.038 0.000 0.883 52 R HN 0.683 nan 8.270 nan 0.000 0.457 53 D N -0.837 119.573 120.400 0.016 0.000 2.349 53 D HA 0.018 4.445 4.640 -0.356 0.000 0.224 53 D C 1.108 177.415 176.300 0.011 0.000 1.029 53 D CA 0.815 54.822 54.000 0.013 0.000 0.879 53 D CB 0.210 41.017 40.800 0.010 0.000 0.906 53 D HN 0.250 nan 8.370 nan 0.000 0.528 54 G N -0.495 108.311 108.800 0.010 0.000 2.176 54 G HA2 -0.250 3.497 3.960 -0.356 0.000 0.232 54 G HA3 -0.250 3.497 3.960 -0.356 0.000 0.232 54 G C 0.344 175.247 174.900 0.005 0.000 0.986 54 G CA 0.170 45.274 45.100 0.006 0.000 0.643 54 G HN 0.442 nan 8.290 nan 0.000 0.522 55 T N 1.016 115.575 114.554 0.008 0.000 2.870 55 T HA 0.442 4.579 4.350 -0.356 0.000 0.300 55 T C 0.487 175.197 174.700 0.017 0.000 0.989 55 T CA 0.535 62.642 62.100 0.012 0.000 1.139 55 T CB 2.201 71.076 68.868 0.011 0.000 0.920 55 T HN 1.393 nan 8.240 nan 0.000 0.537 56 V N 2.919 122.850 119.914 0.029 0.000 2.398 56 V HA 0.574 4.480 4.120 -0.356 0.000 0.286 56 V C -0.483 175.668 176.094 0.095 0.000 1.026 56 V CA -0.634 61.699 62.300 0.056 0.000 0.868 56 V CB 1.160 33.002 31.823 0.032 0.000 0.982 56 V HN 0.905 nan 8.190 nan 0.000 0.443 57 E N 4.723 124.987 120.200 0.107 0.000 2.227 57 E HA 0.762 4.899 4.350 -0.356 0.000 0.268 57 E C -0.410 176.267 176.600 0.128 0.000 0.907 57 E CA -0.873 55.581 56.400 0.090 0.000 0.786 57 E CB 2.204 31.923 29.700 0.031 0.000 1.191 57 E HN 1.034 nan 8.360 nan 0.000 0.411 58 A N 1.474 124.340 122.820 0.076 0.000 2.316 58 A HA 0.658 4.765 4.320 -0.356 0.000 0.284 58 A C 0.451 177.984 177.584 -0.085 0.000 1.115 58 A CA 0.208 52.222 52.037 -0.039 0.000 0.812 58 A CB 0.970 19.944 19.000 -0.043 0.000 1.064 58 A HN 0.738 nan 8.150 nan 0.000 0.489 59 G N 0.798 109.502 108.800 -0.159 0.000 2.930 59 G HA2 0.318 4.065 3.960 -0.356 0.000 0.209 59 G HA3 0.318 4.065 3.960 -0.356 0.000 0.209 59 G C 0.330 175.152 174.900 -0.131 0.000 2.018 59 G CA -0.557 44.477 45.100 -0.110 0.000 0.751 59 G HN 0.750 nan 8.290 nan 0.000 0.770 60 R N 1.134 121.530 120.500 -0.173 0.000 2.738 60 R HA 0.117 4.244 4.340 -0.356 0.000 0.268 60 R C -0.309 175.948 176.300 -0.072 0.000 1.062 60 R CA -0.262 55.748 56.100 -0.150 0.000 1.158 60 R CB 0.398 30.529 30.300 -0.282 0.000 1.046 60 R HN 0.469 nan 8.270 nan 0.000 0.493 61 D N 1.365 121.760 120.400 -0.008 0.000 2.472 61 D HA -0.107 4.320 4.640 -0.356 0.000 0.237 61 D C 0.890 177.256 176.300 0.111 0.000 1.141 61 D CA 0.444 54.458 54.000 0.024 0.000 0.875 61 D CB 0.872 41.693 40.800 0.034 0.000 1.192 61 D HN 0.528 nan 8.370 nan 0.000 0.450 62 E N 2.478 122.693 120.200 0.026 0.000 2.171 62 E HA -0.247 3.890 4.350 -0.356 0.000 0.197 62 E C 1.440 178.016 176.600 -0.039 0.000 0.997 62 E CA 1.148 57.542 56.400 -0.010 0.000 0.810 62 E CB 0.108 29.870 29.700 0.103 0.000 0.738 62 E HN 0.387 nan 8.360 nan 0.000 0.467 63 M N -0.244 119.379 119.600 0.039 0.000 2.428 63 M HA 0.250 4.516 4.480 -0.356 0.000 0.239 63 M C -0.068 176.262 176.300 0.050 0.000 1.121 63 M CA 0.007 55.322 55.300 0.026 0.000 1.019 63 M CB 0.624 33.262 32.600 0.064 0.000 1.485 63 M HN 0.057 nan 8.290 nan 0.000 0.484 64 A N -0.436 122.462 122.820 0.130 0.000 2.264 64 A HA 0.642 4.749 4.320 -0.356 0.000 0.304 64 A C -0.453 177.263 177.584 0.220 0.000 1.100 64 A CA -0.722 51.400 52.037 0.141 0.000 0.839 64 A CB 0.577 19.637 19.000 0.100 0.000 1.121 64 A HN 0.046 nan 8.150 nan 0.000 0.496 65 V N 1.103 121.087 119.914 0.117 0.000 2.555 65 V HA 0.493 4.399 4.120 -0.356 0.000 0.286 65 V C 1.076 177.190 176.094 0.033 0.000 1.044 65 V CA 0.776 63.135 62.300 0.098 0.000 1.026 65 V CB 0.726 32.579 31.823 0.051 0.000 0.981 65 V HN 1.138 nan 8.190 nan 0.000 0.480 66 G N 3.038 111.841 108.800 0.005 0.000 3.016 66 G HA2 0.640 4.387 3.960 -0.356 0.000 0.270 66 G HA3 0.640 4.387 3.960 -0.356 0.000 0.270 66 G C -0.666 174.085 174.900 -0.248 0.000 1.352 66 G CA -0.524 44.467 45.100 -0.181 0.000 1.060 66 G HN 0.738 nan 8.290 nan 0.000 0.538 67 S N -1.029 114.435 115.700 -0.394 0.000 2.542 67 S HA 0.450 4.707 4.470 -0.356 0.000 0.245 67 S C -0.131 174.068 174.600 -0.669 0.000 1.325 67 S CA -0.615 57.254 58.200 -0.552 0.000 1.176 67 S CB 0.758 63.532 63.200 -0.710 0.000 1.045 67 S HN 0.999 nan 8.310 nan 0.000 0.481 68 H N 0.105 118.908 119.070 -0.444 0.000 3.678 68 H HA 0.661 5.012 4.556 -0.342 0.000 0.246 68 H C 0.023 175.112 175.328 -0.397 0.000 1.016 68 H CA 0.182 55.925 56.048 -0.507 0.000 1.104 68 H CB 0.290 29.815 29.762 -0.395 0.000 1.449 68 H HN 0.679 nan 8.280 nan 0.000 0.606 69 A N 1.148 123.572 122.820 -0.660 0.000 2.414 69 A HA 0.460 4.566 4.320 -0.356 0.000 0.286 69 A C -0.992 176.398 177.584 -0.323 0.000 1.073 69 A CA -0.851 50.833 52.037 -0.589 0.000 0.727 69 A CB 1.340 19.709 19.000 -1.052 0.000 1.215 69 A HN 0.269 nan 8.150 nan 0.000 0.430 70 K N 1.451 121.778 120.400 -0.121 0.000 2.205 70 K HA 0.494 4.600 4.320 -0.356 0.000 0.279 70 K C 1.092 177.692 176.600 -0.001 0.000 1.027 70 K CA 0.955 57.208 56.287 -0.058 0.000 0.932 70 K CB 0.605 33.100 32.500 -0.008 0.000 1.032 70 K HN 1.799 nan 8.250 nan 0.000 0.466 71 G N 3.117 111.881 108.800 -0.061 0.000 2.175 71 G HA2 -0.261 3.486 3.960 -0.356 0.000 0.244 71 G HA3 -0.261 3.486 3.960 -0.356 0.000 0.244 71 G C 0.024 174.714 174.900 -0.349 0.000 0.982 71 G CA 0.357 45.356 45.100 -0.168 0.000 0.641 71 G HN 0.706 nan 8.290 nan 0.000 0.527 72 Y N -0.374 119.889 120.300 -0.060 0.000 2.666 72 Y HA 0.276 4.847 4.550 0.034 0.000 0.260 72 Y C 1.846 177.624 175.900 -0.203 0.000 1.089 72 Y CA 0.010 58.018 58.100 -0.154 0.000 1.246 72 Y CB 0.312 38.580 38.460 -0.320 0.000 1.353 72 Y HN 0.179 nan 8.280 nan 0.000 0.558 73 N N 0.380 119.042 118.700 -0.063 0.000 2.396 73 N HA -0.152 4.375 4.740 -0.356 0.000 0.180 73 N C 1.688 177.208 175.510 0.017 0.000 1.028 73 N CA 1.330 54.296 53.050 -0.140 0.000 0.893 73 N CB -0.300 38.075 38.487 -0.185 0.000 0.967 73 N HN 0.623 nan 8.380 nan 0.000 0.440 74 H N 0.942 119.987 119.070 -0.041 0.000 2.489 74 H HA -0.001 4.301 4.556 -0.423 0.000 0.293 74 H C -0.047 175.292 175.328 0.018 0.000 1.066 74 H CA 1.007 57.046 56.048 -0.015 0.000 1.305 74 H CB -0.186 29.552 29.762 -0.039 0.000 1.386 74 H HN 0.238 nan 8.280 nan 0.000 0.551 75 N N 0.465 119.004 118.700 -0.269 0.000 2.598 75 N HA 0.102 4.629 4.740 -0.356 0.000 0.295 75 N C -0.995 174.479 175.510 -0.059 0.000 1.729 75 N CA 0.109 53.044 53.050 -0.191 0.000 0.877 75 N CB 0.458 38.734 38.487 -0.352 0.000 1.405 75 N HN 0.392 nan 8.380 nan 0.000 0.491 76 S N -0.705 115.012 115.700 0.029 0.000 2.615 76 S HA 0.633 4.890 4.470 -0.356 0.000 0.269 76 S C -1.330 173.333 174.600 0.104 0.000 1.161 76 S CA -0.919 57.350 58.200 0.115 0.000 0.817 76 S CB 1.393 64.817 63.200 0.373 0.000 1.131 76 S HN 0.027 nan 8.310 nan 0.000 0.467 77 I N 1.313 121.893 120.570 0.016 0.000 2.460 77 I HA 0.609 4.566 4.170 -0.356 0.000 0.298 77 I C 0.739 176.846 176.117 -0.016 0.000 0.989 77 I CA -0.283 60.970 61.300 -0.078 0.000 1.173 77 I CB 1.232 39.175 38.000 -0.096 0.000 1.338 77 I HN 1.015 nan 8.210 nan 0.000 0.456 78 G N 5.137 113.898 108.800 -0.064 0.000 2.478 78 G HA2 0.592 4.339 3.960 -0.356 0.000 0.317 78 G HA3 0.592 4.339 3.960 -0.356 0.000 0.317 78 G C -1.092 173.892 174.900 0.139 0.000 1.259 78 G CA -0.276 44.606 45.100 -0.362 0.000 0.933 78 G HN 0.320 nan 8.290 nan 0.000 0.478 79 V N 1.278 121.268 119.914 0.127 0.000 2.495 79 V HA 0.536 4.442 4.120 -0.356 0.000 0.298 79 V C -0.344 175.714 176.094 -0.060 0.000 1.031 79 V CA -0.909 61.441 62.300 0.083 0.000 0.871 79 V CB 1.620 33.452 31.823 0.015 0.000 0.988 79 V HN 0.871 nan 8.190 nan 0.000 0.432 80 C N 6.698 125.859 119.300 -0.232 0.000 2.369 80 C HA 0.702 4.948 4.460 -0.356 0.000 0.322 80 C C -0.337 174.502 174.990 -0.251 0.000 1.258 80 C CA -0.642 58.123 59.018 -0.422 0.000 1.487 80 C CB -0.128 26.958 27.740 -1.089 0.000 2.165 80 C HN 0.870 nan 8.230 nan 0.000 0.483 81 L N 6.313 127.402 121.223 -0.223 0.000 2.276 81 L HA 0.409 4.536 4.340 -0.356 0.000 0.286 81 L C 0.065 176.947 176.870 0.020 0.000 1.061 81 L CA -0.450 54.273 54.840 -0.194 0.000 0.807 81 L CB 1.372 43.076 42.059 -0.591 0.000 1.177 81 L HN 0.412 nan 8.230 nan 0.000 0.429 82 V N 3.822 123.781 119.914 0.075 0.000 2.421 82 V HA 0.608 4.514 4.120 -0.356 0.000 0.271 82 V C 0.809 177.063 176.094 0.267 0.000 1.031 82 V CA 0.726 63.107 62.300 0.136 0.000 1.032 82 V CB -0.130 31.732 31.823 0.064 0.000 1.009 82 V HN 1.057 nan 8.190 nan 0.000 0.477 83 G N 3.420 112.386 108.800 0.276 0.000 2.320 83 G HA2 0.537 4.284 3.960 -0.356 0.000 0.274 83 G HA3 0.537 4.284 3.960 -0.356 0.000 0.274 83 G C 0.276 175.284 174.900 0.180 0.000 1.324 83 G CA -0.083 45.110 45.100 0.155 0.000 0.957 83 G HN 1.511 nan 8.290 nan 0.000 0.481 84 G N -1.353 107.399 108.800 -0.079 0.000 2.380 84 G HA2 0.235 3.982 3.960 -0.356 0.000 0.197 84 G HA3 0.235 3.982 3.960 -0.356 0.000 0.197 84 G C 0.404 175.346 174.900 0.070 0.000 1.001 84 G CA 0.626 45.775 45.100 0.082 0.000 0.668 84 G HN 2.234 nan 8.290 nan 0.000 0.483 85 I N -0.304 120.285 120.570 0.031 0.000 2.865 85 I HA 0.783 4.740 4.170 -0.356 0.000 0.302 85 I C -0.304 175.807 176.117 -0.010 0.000 1.140 85 I CA -1.118 60.208 61.300 0.042 0.000 1.021 85 I CB 2.002 40.046 38.000 0.072 0.000 1.233 85 I HN 0.072 nan 8.210 nan 0.000 0.427 86 D N 1.934 122.323 120.400 -0.018 0.000 2.478 86 D HA 0.139 4.566 4.640 -0.356 0.000 0.274 86 D C 0.455 176.746 176.300 -0.015 0.000 1.234 86 D CA -0.080 53.901 54.000 -0.030 0.000 1.069 86 D CB 0.328 41.101 40.800 -0.045 0.000 1.113 86 D HN 0.731 nan 8.370 nan 0.000 0.571 87 D N -1.218 119.171 120.400 -0.018 0.000 2.269 87 D HA -0.135 4.292 4.640 -0.356 0.000 0.208 87 D C 1.205 177.499 176.300 -0.011 0.000 0.963 87 D CA 0.960 54.954 54.000 -0.011 0.000 0.864 87 D CB -0.303 40.490 40.800 -0.012 0.000 0.936 87 D HN 0.386 nan 8.370 nan 0.000 0.505 88 K N -0.575 119.815 120.400 -0.017 0.000 2.418 88 K HA 0.198 4.304 4.320 -0.356 0.000 0.195 88 K C 1.266 177.861 176.600 -0.008 0.000 1.035 88 K CA 0.547 56.824 56.287 -0.016 0.000 1.003 88 K CB 0.208 32.692 32.500 -0.027 0.000 0.793 88 K HN 0.307 nan 8.250 nan 0.000 0.494 89 G N 1.810 110.610 108.800 -0.000 0.000 2.175 89 G HA2 -0.271 3.476 3.960 -0.356 0.000 0.244 89 G HA3 -0.271 3.476 3.960 -0.356 0.000 0.244 89 G C -0.248 174.671 174.900 0.032 0.000 0.982 89 G CA -0.070 45.041 45.100 0.018 0.000 0.641 89 G HN 0.232 nan 8.290 nan 0.000 0.527 90 K N 0.054 120.455 120.400 0.001 0.000 2.118 90 K HA 0.576 4.683 4.320 -0.356 0.000 0.264 90 K C 0.670 177.281 176.600 0.017 0.000 1.000 90 K CA -0.619 55.653 56.287 -0.025 0.000 0.929 90 K CB 0.570 32.994 32.500 -0.126 0.000 1.021 90 K HN 0.357 nan 8.250 nan 0.000 0.463 91 F N -0.134 119.835 119.950 0.031 0.000 2.471 91 F HA 0.371 4.689 4.527 -0.349 0.000 0.353 91 F C -0.184 175.633 175.800 0.029 0.000 1.113 91 F CA -0.679 57.349 58.000 0.046 0.000 1.262 91 F CB 0.573 39.620 39.000 0.079 0.000 1.146 91 F HN 0.333 nan 8.300 nan 0.000 0.578 92 D N 1.987 122.501 120.400 0.191 0.000 2.931 92 D HA 0.414 4.841 4.640 -0.356 0.000 0.215 92 D C -1.270 175.017 176.300 -0.020 0.000 1.297 92 D CA -0.495 53.526 54.000 0.036 0.000 0.892 92 D CB 1.908 42.673 40.800 -0.058 0.000 1.642 92 D HN 0.908 nan 8.370 nan 0.000 0.560 93 A N 3.319 126.145 122.820 0.009 0.000 2.990 93 A HA 0.240 4.347 4.320 -0.356 0.000 0.282 93 A C 0.411 177.777 177.584 -0.364 0.000 1.688 93 A CA -0.513 51.461 52.037 -0.105 0.000 1.391 93 A CB -0.768 18.340 19.000 0.180 0.000 1.112 93 A HN 0.460 nan 8.150 nan 0.000 0.588 94 N N 0.505 118.781 118.700 -0.706 0.000 2.327 94 N HA 0.174 4.701 4.740 -0.356 0.000 0.231 94 N C -0.844 174.358 175.510 -0.513 0.000 1.130 94 N CA -0.507 52.257 53.050 -0.477 0.000 0.845 94 N CB -0.509 37.781 38.487 -0.329 0.000 1.073 94 N HN 0.318 nan 8.380 nan 0.000 0.496 95 F N 0.348 120.237 119.950 -0.101 0.000 2.429 95 F HA 0.285 4.599 4.527 -0.355 0.000 0.348 95 F C 1.520 177.253 175.800 -0.111 0.000 1.109 95 F CA -0.653 57.267 58.000 -0.132 0.000 1.232 95 F CB 0.389 39.238 39.000 -0.251 0.000 1.157 95 F HN -0.184 nan 8.300 nan 0.000 0.564 96 T N 4.389 118.991 114.554 0.080 0.000 2.932 96 T HA 0.024 4.160 4.350 -0.356 0.000 0.312 96 T C -1.365 173.356 174.700 0.035 0.000 1.071 96 T CA -0.669 61.454 62.100 0.038 0.000 1.128 96 T CB 0.882 69.773 68.868 0.038 0.000 0.984 96 T HN 0.382 nan 8.240 nan 0.000 0.549 97 P HA -0.162 nan 4.420 nan 0.000 0.216 97 P C 1.234 178.558 177.300 0.040 0.000 1.154 97 P CA 1.250 64.374 63.100 0.041 0.000 0.865 97 P CB 0.061 31.781 31.700 0.034 0.000 0.789 98 A N -0.885 121.952 122.820 0.028 0.000 1.969 98 A HA -0.226 3.881 4.320 -0.356 0.000 0.218 98 A C 2.246 179.841 177.584 0.018 0.000 1.169 98 A CA 1.422 53.473 52.037 0.024 0.000 0.635 98 A CB -1.114 17.897 19.000 0.018 0.000 0.810 98 A HN 0.197 nan 8.150 nan 0.000 0.445 99 Q N -1.268 118.538 119.800 0.009 0.000 2.079 99 Q HA -0.111 4.015 4.340 -0.356 0.000 0.200 99 Q C 2.039 178.006 176.000 -0.055 0.000 0.974 99 Q CA 1.439 57.228 55.803 -0.024 0.000 0.840 99 Q CB -0.206 28.515 28.738 -0.028 0.000 0.898 99 Q HN 0.524 nan 8.270 nan 0.000 0.430 100 M N 0.236 119.809 119.600 -0.044 0.000 2.229 100 M HA -0.127 4.139 4.480 -0.356 0.000 0.264 100 M C 1.850 178.278 176.300 0.212 0.000 1.063 100 M CA 1.489 56.780 55.300 -0.015 0.000 1.114 100 M CB -0.811 31.805 32.600 0.025 0.000 1.387 100 M HN 0.224 nan 8.290 nan 0.000 0.420 101 Q N -0.536 119.345 119.800 0.134 0.000 2.046 101 Q HA -0.095 4.031 4.340 -0.356 0.000 0.200 101 Q C 2.270 178.322 176.000 0.087 0.000 0.975 101 Q CA 1.719 57.589 55.803 0.111 0.000 0.836 101 Q CB -0.191 28.581 28.738 0.058 0.000 0.896 101 Q HN 0.446 nan 8.270 nan 0.000 0.428 102 S N 1.154 116.883 115.700 0.048 0.000 2.402 102 S HA -0.122 4.135 4.470 -0.356 0.000 0.229 102 S C 1.845 176.467 174.600 0.036 0.000 1.021 102 S CA 0.730 58.945 58.200 0.025 0.000 0.974 102 S CB -0.202 62.998 63.200 -0.000 0.000 0.800 102 S HN 0.224 nan 8.310 nan 0.000 0.484 103 L N 2.228 123.483 121.223 0.053 0.000 2.017 103 L HA 0.000 4.127 4.340 -0.356 0.000 0.208 103 L C 2.286 179.297 176.870 0.234 0.000 1.073 103 L CA 1.808 56.689 54.840 0.069 0.000 0.745 103 L CB -0.587 41.438 42.059 -0.056 0.000 0.894 103 L HN 0.135 nan 8.230 nan 0.000 0.432 104 R N -0.947 119.788 120.500 0.391 0.000 2.105 104 R HA -0.140 3.987 4.340 -0.356 0.000 0.239 104 R C 2.101 178.514 176.300 0.188 0.000 1.135 104 R CA 1.752 58.081 56.100 0.381 0.000 0.967 104 R CB -0.188 30.227 30.300 0.192 0.000 0.861 104 R HN 0.553 nan 8.270 nan 0.000 0.442 105 S N 0.896 116.652 115.700 0.093 0.000 2.387 105 S HA -0.114 4.143 4.470 -0.356 0.000 0.226 105 S C 1.728 176.341 174.600 0.021 0.000 1.026 105 S CA 0.758 58.981 58.200 0.039 0.000 0.972 105 S CB -0.327 62.877 63.200 0.006 0.000 0.814 105 S HN 0.249 nan 8.310 nan 0.000 0.477 106 L N 2.213 123.429 121.223 -0.011 0.000 2.012 106 L HA -0.017 4.109 4.340 -0.356 0.000 0.210 106 L C 2.020 178.853 176.870 -0.063 0.000 1.073 106 L CA 1.636 56.410 54.840 -0.110 0.000 0.748 106 L CB -0.764 41.172 42.059 -0.205 0.000 0.891 106 L HN 0.282 nan 8.230 nan 0.000 0.431 107 L N -1.944 119.303 121.223 0.040 0.000 2.027 107 L HA -0.190 3.937 4.340 -0.356 0.000 0.206 107 L C 2.453 179.399 176.870 0.126 0.000 1.074 107 L CA 1.084 55.965 54.840 0.068 0.000 0.745 107 L CB -0.718 41.421 42.059 0.135 0.000 0.898 107 L HN 0.107 nan 8.230 nan 0.000 0.433 108 V N -0.255 119.787 119.914 0.215 0.000 2.324 108 V HA -0.321 3.586 4.120 -0.356 0.000 0.250 108 V C 2.581 178.714 176.094 0.065 0.000 1.060 108 V CA 2.448 64.849 62.300 0.169 0.000 1.042 108 V CB -0.890 30.995 31.823 0.103 0.000 0.650 108 V HN 0.499 nan 8.190 nan 0.000 0.450 109 T N 0.062 114.628 114.554 0.021 0.000 2.746 109 T HA -0.142 3.994 4.350 -0.356 0.000 0.267 109 T C 1.823 176.507 174.700 -0.026 0.000 1.039 109 T CA 1.391 63.480 62.100 -0.019 0.000 1.142 109 T CB -0.267 68.573 68.868 -0.047 0.000 0.866 109 T HN 0.176 nan 8.240 nan 0.000 0.444 110 L N 0.514 121.733 121.223 -0.007 0.000 2.072 110 L HA 0.178 4.305 4.340 -0.356 0.000 0.205 110 L C 2.222 179.138 176.870 0.076 0.000 1.079 110 L CA 1.291 56.163 54.840 0.054 0.000 0.752 110 L CB -0.767 41.325 42.059 0.055 0.000 0.906 110 L HN 0.251 nan 8.230 nan 0.000 0.436 111 L N -1.204 120.045 121.223 0.042 0.000 2.362 111 L HA -0.136 3.991 4.340 -0.356 0.000 0.219 111 L C 2.381 179.266 176.870 0.024 0.000 1.134 111 L CA 0.812 55.674 54.840 0.036 0.000 0.807 111 L CB -0.608 41.466 42.059 0.025 0.000 0.927 111 L HN 0.262 nan 8.230 nan 0.000 0.447 112 A N 0.889 123.708 122.820 -0.000 0.000 1.943 112 A HA -0.102 4.004 4.320 -0.356 0.000 0.213 112 A C 2.207 179.742 177.584 -0.080 0.000 1.181 112 A CA 0.860 52.882 52.037 -0.025 0.000 0.653 112 A CB -0.105 18.881 19.000 -0.024 0.000 0.833 112 A HN 0.444 nan 8.150 nan 0.000 0.451 113 K N -2.336 117.968 120.400 -0.160 0.000 2.444 113 K HA 0.079 4.185 4.320 -0.356 0.000 0.193 113 K C -0.759 175.519 176.600 -0.537 0.000 1.024 113 K CA 0.324 56.408 56.287 -0.337 0.000 1.077 113 K CB -0.077 32.156 32.500 -0.446 0.000 0.833 113 K HN 0.315 nan 8.250 nan 0.000 0.517 114 Y N 3.644 123.940 120.300 -0.007 0.000 2.658 114 Y HA 0.135 4.476 4.550 -0.348 0.000 0.362 114 Y C -0.964 174.928 175.900 -0.013 0.000 1.017 114 Y CA -1.904 56.190 58.100 -0.010 0.000 1.134 114 Y CB 0.337 38.787 38.460 -0.017 0.000 1.144 114 Y HN 0.180 nan 8.280 nan 0.000 0.655 115 E N -0.029 120.213 120.200 0.071 0.000 3.379 115 E HA -0.014 4.122 4.350 -0.356 0.000 0.257 115 E C 1.216 177.850 176.600 0.057 0.000 0.882 115 E CA 1.163 57.590 56.400 0.045 0.000 0.962 115 E CB -0.070 29.648 29.700 0.029 0.000 0.900 115 E HN 0.834 nan 8.360 nan 0.000 0.560 116 G N 1.968 110.790 108.800 0.036 0.000 2.199 116 G HA2 -0.333 3.414 3.960 -0.356 0.000 0.254 116 G HA3 -0.333 3.414 3.960 -0.356 0.000 0.254 116 G C 0.456 175.367 174.900 0.018 0.000 0.982 116 G CA 0.080 45.195 45.100 0.025 0.000 0.632 116 G HN 1.181 nan 8.290 nan 0.000 0.529 117 A N -0.320 122.519 122.820 0.032 0.000 2.445 117 A HA 0.658 4.765 4.320 -0.356 0.000 0.242 117 A C 0.613 178.165 177.584 -0.052 0.000 1.075 117 A CA 0.718 52.754 52.037 -0.001 0.000 0.777 117 A CB 1.181 20.197 19.000 0.027 0.000 1.013 117 A HN 1.678 nan 8.150 nan 0.000 0.493 118 V N 4.082 123.935 119.914 -0.101 0.000 2.630 118 V HA 0.544 4.451 4.120 -0.356 0.000 0.305 118 V C -0.334 175.608 176.094 -0.253 0.000 1.046 118 V CA -1.048 61.158 62.300 -0.156 0.000 0.934 118 V CB 1.587 33.326 31.823 -0.139 0.000 1.003 118 V HN 0.890 nan 8.190 nan 0.000 0.451 119 L N 7.557 128.590 121.223 -0.317 0.000 2.276 119 L HA 0.668 4.794 4.340 -0.356 0.000 0.286 119 L C -0.563 176.026 176.870 -0.469 0.000 1.061 119 L CA -0.191 54.397 54.840 -0.421 0.000 0.807 119 L CB 0.832 42.564 42.059 -0.545 0.000 1.177 119 L HN 0.830 nan 8.230 nan 0.000 0.429 120 R N 4.222 124.357 120.500 -0.608 0.000 2.771 120 R HA 0.741 4.868 4.340 -0.356 0.000 0.274 120 R C -1.153 174.749 176.300 -0.663 0.000 0.987 120 R CA -0.919 54.754 56.100 -0.712 0.000 0.908 120 R CB 1.821 31.422 30.300 -1.166 0.000 1.213 120 R HN 0.702 nan 8.270 nan 0.000 0.468 121 A N 0.667 123.201 122.820 -0.477 0.000 2.292 121 A HA 0.248 4.354 4.320 -0.356 0.000 0.319 121 A C 0.590 178.090 177.584 -0.141 0.000 1.206 121 A CA -0.558 51.232 52.037 -0.412 0.000 0.835 121 A CB 0.424 19.129 19.000 -0.492 0.000 1.164 121 A HN 1.052 nan 8.150 nan 0.000 0.505 122 H N 1.737 120.737 119.070 -0.116 0.000 2.319 122 H HA -0.232 4.112 4.556 -0.353 0.000 0.297 122 H C 1.696 177.068 175.328 0.073 0.000 1.097 122 H CA 2.195 58.320 56.048 0.129 0.000 1.285 122 H CB -0.076 29.774 29.762 0.147 0.000 1.368 122 H HN 0.988 nan 8.280 nan 0.000 0.495 123 H N -0.780 118.342 119.070 0.087 0.000 2.566 123 H HA -0.071 4.269 4.556 -0.359 0.000 0.285 123 H C 1.188 176.524 175.328 0.014 0.000 1.041 123 H CA 0.766 56.806 56.048 -0.013 0.000 1.207 123 H CB -0.150 29.543 29.762 -0.114 0.000 1.353 123 H HN 0.615 nan 8.280 nan 0.000 0.604 124 E N 0.743 121.069 120.200 0.209 0.000 2.170 124 E HA -0.011 4.126 4.350 -0.356 0.000 0.191 124 E C 1.808 178.483 176.600 0.125 0.000 0.981 124 E CA 0.628 57.103 56.400 0.125 0.000 0.830 124 E CB 0.493 30.217 29.700 0.041 0.000 0.775 124 E HN 0.262 nan 8.360 nan 0.000 0.470 125 V N -0.003 120.020 119.914 0.181 0.000 3.621 125 V HA 0.277 4.183 4.120 -0.356 0.000 0.263 125 V C 0.216 176.439 176.094 0.216 0.000 1.272 125 V CA 0.458 62.869 62.300 0.185 0.000 1.080 125 V CB 0.931 32.822 31.823 0.114 0.000 0.816 125 V HN 0.156 nan 8.190 nan 0.000 0.451 126 A N 0.593 123.554 122.820 0.236 0.000 2.479 126 A HA 0.776 4.883 4.320 -0.356 0.000 0.296 126 A C -2.612 175.015 177.584 0.071 0.000 1.121 126 A CA -1.438 50.704 52.037 0.175 0.000 0.743 126 A CB 1.131 20.279 19.000 0.246 0.000 1.323 126 A HN 0.043 nan 8.150 nan 0.000 0.415 127 P HA 0.179 nan 4.420 nan 0.000 0.225 127 P C -0.783 176.497 177.300 -0.034 0.000 1.768 127 P CA 0.461 63.565 63.100 0.006 0.000 0.943 127 P CB -0.497 31.213 31.700 0.017 0.000 1.936 128 K N -0.178 120.180 120.400 -0.071 0.000 2.395 128 K HA 0.594 4.701 4.320 -0.356 0.000 0.247 128 K C 0.729 177.258 176.600 -0.118 0.000 0.973 128 K CA -0.899 55.319 56.287 -0.117 0.000 0.828 128 K CB 1.979 34.341 32.500 -0.231 0.000 1.272 128 K HN -0.192 nan 8.250 nan 0.000 0.439 129 A N 0.488 123.192 122.820 -0.194 0.000 2.123 129 A HA -0.024 4.083 4.320 -0.356 0.000 0.214 129 A C 0.898 178.426 177.584 -0.093 0.000 1.152 129 A CA 0.204 52.016 52.037 -0.374 0.000 0.728 129 A CB -0.259 18.152 19.000 -0.982 0.000 0.814 129 A HN 0.749 nan 8.150 nan 0.000 0.464 130 C N 1.722 120.983 119.300 -0.065 0.000 2.419 130 C HA 0.193 4.439 4.460 -0.356 0.000 0.398 130 C C -1.299 173.577 174.990 -0.190 0.000 1.498 130 C CA -0.564 58.440 59.018 -0.024 0.000 1.494 130 C CB 0.074 27.822 27.740 0.013 0.000 2.485 130 C HN 0.403 nan 8.230 nan 0.000 0.608 131 P HA 0.134 nan 4.420 nan 0.000 0.255 131 P C 0.608 178.054 177.300 0.244 0.000 1.248 131 P CA 0.642 63.703 63.100 -0.064 0.000 0.807 131 P CB 0.093 31.651 31.700 -0.236 0.000 1.150 132 S N -2.620 113.195 115.700 0.192 0.000 3.091 132 S HA -0.152 4.105 4.470 -0.356 0.000 0.275 132 S C 0.125 175.044 174.600 0.532 0.000 1.306 132 S CA 0.976 59.388 58.200 0.353 0.000 1.083 132 S CB -2.697 60.776 63.200 0.454 0.000 1.313 132 S HN 0.511 nan 8.310 nan 0.000 0.673 133 F N -0.838 119.279 119.950 0.278 0.000 2.662 133 F HA 0.760 5.077 4.527 -0.350 0.000 0.312 133 F C -0.866 175.092 175.800 0.264 0.000 1.113 133 F CA -1.444 56.709 58.000 0.256 0.000 0.951 133 F CB 0.714 39.840 39.000 0.210 0.000 1.344 133 F HN -0.100 nan 8.300 nan 0.000 0.462 134 D N 2.643 123.233 120.400 0.318 0.000 2.365 134 D HA 0.146 4.572 4.640 -0.356 0.000 0.237 134 D C 0.814 177.213 176.300 0.166 0.000 1.190 134 D CA 0.119 54.237 54.000 0.197 0.000 0.867 134 D CB 1.086 42.023 40.800 0.228 0.000 1.050 134 D HN 0.792 nan 8.370 nan 0.000 0.491 135 L N 4.127 125.270 121.223 -0.133 0.000 2.017 135 L HA -0.153 3.973 4.340 -0.356 0.000 0.208 135 L C 2.435 179.460 176.870 0.257 0.000 1.073 135 L CA 1.069 55.885 54.840 -0.041 0.000 0.745 135 L CB -0.096 41.816 42.059 -0.245 0.000 0.894 135 L HN 0.449 nan 8.230 nan 0.000 0.432 136 K N -0.008 120.484 120.400 0.152 0.000 2.032 136 K HA -0.280 3.826 4.320 -0.356 0.000 0.209 136 K C 2.258 179.006 176.600 0.246 0.000 1.048 136 K CA 1.783 58.177 56.287 0.178 0.000 0.927 136 K CB -0.120 32.441 32.500 0.102 0.000 0.712 136 K HN 0.201 nan 8.250 nan 0.000 0.441 137 R N -0.598 120.049 120.500 0.245 0.000 2.092 137 R HA -0.175 3.952 4.340 -0.356 0.000 0.231 137 R C 2.168 178.636 176.300 0.281 0.000 1.119 137 R CA 1.724 57.959 56.100 0.225 0.000 0.970 137 R CB -0.397 30.030 30.300 0.212 0.000 0.864 137 R HN 0.390 nan 8.270 nan 0.000 0.440 138 W N 0.261 121.711 121.300 0.249 0.000 2.407 138 W HA -0.177 4.269 4.660 -0.357 0.000 0.305 138 W C 1.961 178.627 176.519 0.245 0.000 1.196 138 W CA 1.063 58.554 57.345 0.243 0.000 1.311 138 W CB -0.643 29.024 29.460 0.346 0.000 1.135 138 W HN 0.195 nan 8.180 nan 0.000 0.514 139 W N 1.561 122.871 121.300 0.018 0.000 2.338 139 W HA -0.207 4.245 4.660 -0.347 0.000 0.304 139 W C 1.615 177.957 176.519 -0.295 0.000 1.212 139 W CA 2.274 59.434 57.345 -0.308 0.000 1.264 139 W CB -0.278 29.166 29.460 -0.026 0.000 1.142 139 W HN 0.062 nan 8.180 nan 0.000 0.512 140 E N -0.413 119.786 120.200 -0.002 0.000 2.086 140 E HA -0.133 4.003 4.350 -0.356 0.000 0.190 140 E C 1.931 178.438 176.600 -0.155 0.000 0.975 140 E CA 0.717 57.058 56.400 -0.099 0.000 0.813 140 E CB -0.023 29.698 29.700 0.034 0.000 0.768 140 E HN -0.022 nan 8.360 nan 0.000 0.457 141 K N 0.284 120.623 120.400 -0.102 0.000 2.355 141 K HA 0.084 4.190 4.320 -0.356 0.000 0.198 141 K C 0.172 176.702 176.600 -0.117 0.000 1.039 141 K CA -0.070 56.167 56.287 -0.083 0.000 1.075 141 K CB 0.509 33.005 32.500 -0.007 0.000 0.870 141 K HN -0.017 nan 8.250 nan 0.000 0.540 142 N N 2.357 120.921 118.700 -0.228 0.000 2.735 142 N HA -0.187 4.339 4.740 -0.356 0.000 0.248 142 N C -1.303 174.221 175.510 0.024 0.000 1.083 142 N CA 0.663 53.569 53.050 -0.239 0.000 0.703 142 N CB -0.959 37.394 38.487 -0.223 0.000 1.005 142 N HN 0.309 nan 8.380 nan 0.000 0.550 143 E N 0.042 120.316 120.200 0.123 0.000 2.158 143 E HA 0.361 4.497 4.350 -0.356 0.000 0.271 143 E C -0.785 175.999 176.600 0.306 0.000 0.911 143 E CA -0.997 55.509 56.400 0.178 0.000 0.767 143 E CB 1.346 31.125 29.700 0.132 0.000 1.120 143 E HN 0.160 nan 8.360 nan 0.000 0.405 144 L N 5.319 126.698 121.223 0.261 0.000 2.262 144 L HA 0.310 4.437 4.340 -0.356 0.000 0.288 144 L C -0.967 176.019 176.870 0.193 0.000 1.035 144 L CA -0.654 54.321 54.840 0.225 0.000 0.820 144 L CB 1.019 43.132 42.059 0.090 0.000 1.204 144 L HN 0.317 nan 8.230 nan 0.000 0.424 145 V N 1.087 121.151 119.914 0.250 0.000 2.735 145 V HA 0.600 4.506 4.120 -0.356 0.000 0.310 145 V C 0.268 176.525 176.094 0.272 0.000 1.061 145 V CA -0.608 61.818 62.300 0.210 0.000 0.913 145 V CB 1.395 33.325 31.823 0.178 0.000 1.005 145 V HN 0.655 nan 8.190 nan 0.000 0.428 146 T N 3.765 118.453 114.554 0.224 0.000 2.871 146 T HA 0.403 4.540 4.350 -0.356 0.000 0.296 146 T C 0.159 175.064 174.700 0.341 0.000 0.998 146 T CA 0.924 63.196 62.100 0.287 0.000 1.162 146 T CB 0.254 69.229 68.868 0.179 0.000 0.947 146 T HN 1.178 nan 8.240 nan 0.000 0.536 147 S N 1.154 117.114 115.700 0.434 0.000 2.543 147 S HA 0.331 4.587 4.470 -0.356 0.000 0.274 147 S C -0.302 174.344 174.600 0.076 0.000 1.149 147 S CA -0.864 57.521 58.200 0.309 0.000 0.866 147 S CB 1.225 64.533 63.200 0.180 0.000 1.111 147 S HN 0.739 nan 8.310 nan 0.000 0.457 148 D N 2.007 122.309 120.400 -0.163 0.000 2.350 148 D HA 0.129 4.556 4.640 -0.356 0.000 0.213 148 D C 0.703 176.452 176.300 -0.919 0.000 1.031 148 D CA 0.134 53.785 54.000 -0.583 0.000 0.861 148 D CB 0.017 40.554 40.800 -0.438 0.000 0.926 148 D HN 0.616 nan 8.370 nan 0.000 0.520 149 R N -0.810 119.274 120.500 -0.695 0.000 2.808 149 R HA 0.655 4.782 4.340 -0.356 0.000 0.272 149 R C 0.032 176.166 176.300 -0.277 0.000 0.995 149 R CA -0.626 55.092 56.100 -0.636 0.000 0.917 149 R CB 1.638 31.789 30.300 -0.248 0.000 1.217 149 R HN 0.031 nan 8.270 nan 0.000 0.471 150 G N 0.000 108.776 108.800 -0.040 0.000 5.446 150 G HA2 0.000 3.747 3.960 -0.356 0.000 0.244 150 G HA3 0.000 3.747 3.960 -0.356 0.000 0.244 150 G CA 0.000 45.150 45.100 0.083 0.000 0.502 150 G HN 0.000 nan 8.290 nan 0.000 0.925