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 1tp9_1_A DATA FIRST_RESID 1 DATA SEQUENCE MAPIAVGDVL PDGKLAYFDE QDQLQEVSVH SLVAGKKVIL FGVPGAFTPT DATA SEQUENCE CSLKHVPGFI EKAGELKSKG VTEILCISVN DPFVMKAWAK SYPENKHVKF DATA SEQUENCE LADGSATYTH ALGLELDLQE KGLGTRSRRF ALLVDDLKVK AANIEGGGEF DATA SEQUENCE TVSSAEDILK DL 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 M HA 0.000 nan 4.480 nan 0.000 0.227 1 M C 0.000 176.285 176.300 -0.025 0.000 1.140 1 M CA 0.000 55.292 55.300 -0.013 0.000 0.988 1 M CB 0.000 32.582 32.600 -0.029 0.000 1.302 2 A N 2.535 125.337 122.820 -0.030 0.000 2.366 2 A HA 0.762 5.082 4.320 0.000 0.000 0.249 2 A C -2.349 175.199 177.584 -0.060 0.000 1.084 2 A CA -0.895 51.120 52.037 -0.037 0.000 0.794 2 A CB -0.636 18.346 19.000 -0.029 0.000 1.034 2 A HN 0.472 nan 8.150 nan 0.000 0.491 3 P HA 0.154 nan 4.420 nan 0.000 0.268 3 P C 0.063 177.303 177.300 -0.099 0.000 1.204 3 P CA -0.035 63.005 63.100 -0.098 0.000 0.768 3 P CB 0.274 31.925 31.700 -0.081 0.000 0.842 4 I N 2.062 122.548 120.570 -0.140 0.000 2.932 4 I HA 0.190 4.360 4.170 0.000 0.000 0.295 4 I C 0.016 176.081 176.117 -0.088 0.000 1.227 4 I CA 0.746 61.975 61.300 -0.119 0.000 1.429 4 I CB 0.210 38.112 38.000 -0.163 0.000 1.339 4 I HN 0.418 nan 8.210 nan 0.000 0.589 5 A N 6.380 129.168 122.820 -0.053 0.000 2.527 5 A HA 0.561 4.881 4.320 0.000 0.000 0.293 5 A C -0.794 176.780 177.584 -0.017 0.000 1.117 5 A CA -0.603 51.415 52.037 -0.032 0.000 0.723 5 A CB 1.259 20.244 19.000 -0.025 0.000 1.313 5 A HN 0.695 nan 8.150 nan 0.000 0.411 6 V N 1.359 121.269 119.914 -0.006 0.000 2.644 6 V HA 0.406 4.526 4.120 0.000 0.000 0.305 6 V C 1.350 177.444 176.094 -0.000 0.000 1.053 6 V CA 2.494 64.795 62.300 0.002 0.000 1.186 6 V CB 0.327 32.154 31.823 0.007 0.000 0.895 6 V HN 2.603 nan 8.190 nan 0.000 0.490 7 G N 4.431 113.232 108.800 0.002 0.000 2.234 7 G HA2 -0.195 3.765 3.960 0.000 0.000 0.235 7 G HA3 -0.195 3.765 3.960 0.000 0.000 0.235 7 G C -0.028 174.873 174.900 0.001 0.000 0.997 7 G CA 0.156 45.257 45.100 0.001 0.000 0.623 7 G HN 0.786 nan 8.290 nan 0.000 0.514 8 D N 0.557 120.956 120.400 -0.001 0.000 2.382 8 D HA 0.437 5.077 4.640 0.000 0.000 0.240 8 D C 0.858 177.163 176.300 0.010 0.000 1.146 8 D CA -0.061 53.939 54.000 0.001 0.000 0.897 8 D CB 1.468 42.263 40.800 -0.009 0.000 1.197 8 D HN 0.216 nan 8.370 nan 0.000 0.432 9 V N 2.143 122.068 119.914 0.019 0.000 2.530 9 V HA 0.050 4.170 4.120 0.000 0.000 0.282 9 V C 0.451 176.582 176.094 0.062 0.000 1.048 9 V CA -0.718 61.602 62.300 0.034 0.000 0.997 9 V CB 1.129 32.978 31.823 0.043 0.000 0.987 9 V HN 0.329 nan 8.190 nan 0.000 0.477 10 L N 9.598 130.871 121.223 0.083 0.000 2.410 10 L HA 0.383 4.724 4.340 0.000 0.000 0.273 10 L C -1.879 175.166 176.870 0.291 0.000 1.144 10 L CA -0.850 54.079 54.840 0.150 0.000 0.863 10 L CB 0.576 42.726 42.059 0.150 0.000 1.140 10 L HN 0.458 nan 8.230 nan 0.000 0.463 11 P HA 0.097 nan 4.420 nan 0.000 0.272 11 P C -0.939 176.522 177.300 0.268 0.000 1.230 11 P CA -0.357 62.874 63.100 0.218 0.000 0.788 11 P CB 0.589 32.349 31.700 0.101 0.000 0.949 12 D N -0.706 119.610 120.400 -0.140 0.000 2.411 12 D HA 0.595 5.235 4.640 0.000 0.000 0.251 12 D C 0.454 176.740 176.300 -0.023 0.000 1.201 12 D CA 0.247 54.002 54.000 -0.408 0.000 0.996 12 D CB 0.931 41.292 40.800 -0.733 0.000 1.101 12 D HN 0.597 nan 8.370 nan 0.000 0.504 13 G N 0.238 108.952 108.800 -0.143 0.000 2.320 13 G HA2 0.351 4.312 3.960 0.000 0.000 0.296 13 G HA3 0.351 4.312 3.960 0.000 0.000 0.296 13 G C -1.644 173.158 174.900 -0.163 0.000 1.306 13 G CA -0.712 44.344 45.100 -0.073 0.000 0.836 13 G HN 0.309 nan 8.290 nan 0.000 0.517 14 K N 0.213 120.553 120.400 -0.101 0.000 2.345 14 K HA 0.714 5.035 4.320 0.000 0.000 0.255 14 K C -0.824 175.730 176.600 -0.077 0.000 0.934 14 K CA -0.488 55.749 56.287 -0.083 0.000 0.801 14 K CB 2.075 34.552 32.500 -0.038 0.000 1.137 14 K HN 0.444 nan 8.250 nan 0.000 0.424 15 L N 0.913 122.095 121.223 -0.068 0.000 2.333 15 L HA 0.766 5.107 4.340 0.000 0.000 0.263 15 L C -0.435 176.451 176.870 0.027 0.000 1.014 15 L CA -1.213 53.611 54.840 -0.027 0.000 0.820 15 L CB 2.183 44.208 42.059 -0.056 0.000 1.352 15 L HN 0.654 nan 8.230 nan 0.000 0.421 16 A N 1.182 124.025 122.820 0.038 0.000 2.374 16 A HA 0.916 5.236 4.320 0.000 0.000 0.317 16 A C -1.629 176.003 177.584 0.079 0.000 1.094 16 A CA -0.366 51.658 52.037 -0.021 0.000 0.765 16 A CB 1.592 20.520 19.000 -0.119 0.000 1.268 16 A HN 0.699 nan 8.150 nan 0.000 0.438 17 Y N -1.734 118.463 120.300 -0.173 0.000 2.713 17 Y HA 0.729 5.279 4.550 0.000 0.000 0.335 17 Y C -1.767 173.992 175.900 -0.234 0.000 1.222 17 Y CA -2.067 55.974 58.100 -0.097 0.000 1.061 17 Y CB 0.551 39.005 38.460 -0.010 0.000 1.314 17 Y HN 0.463 nan 8.280 nan 0.000 0.453 18 F N 2.982 122.931 119.950 -0.002 0.000 2.404 18 F HA 0.340 4.867 4.527 0.000 0.000 0.345 18 F C 0.476 176.341 175.800 0.107 0.000 1.110 18 F CA -0.165 57.796 58.000 -0.064 0.000 1.130 18 F CB 0.879 39.864 39.000 -0.025 0.000 1.129 18 F HN 0.698 nan 8.300 nan 0.000 0.500 19 D N 1.458 121.931 120.400 0.121 0.000 2.447 19 D HA 0.055 4.695 4.640 0.000 0.000 0.265 19 D C 0.805 177.216 176.300 0.186 0.000 1.250 19 D CA -0.257 53.869 54.000 0.210 0.000 1.046 19 D CB 0.493 41.360 40.800 0.112 0.000 1.095 19 D HN 0.367 nan 8.370 nan 0.000 0.555 20 E N -1.059 119.227 120.200 0.143 0.000 2.268 20 E HA -0.120 4.230 4.350 0.000 0.000 0.195 20 E C 1.228 177.881 176.600 0.088 0.000 0.995 20 E CA 0.873 57.337 56.400 0.107 0.000 0.836 20 E CB -0.148 29.601 29.700 0.083 0.000 0.763 20 E HN 0.466 nan 8.360 nan 0.000 0.491 21 Q N 0.406 120.258 119.800 0.086 0.000 2.222 21 Q HA 0.071 4.411 4.340 0.000 0.000 0.206 21 Q C -0.396 175.662 176.000 0.096 0.000 0.877 21 Q CA 0.116 55.963 55.803 0.073 0.000 0.958 21 Q CB 0.338 29.110 28.738 0.056 0.000 1.075 21 Q HN 0.023 nan 8.270 nan 0.000 0.483 22 D N 0.374 120.858 120.400 0.140 0.000 2.800 22 D HA -0.145 4.495 4.640 0.000 0.000 0.232 22 D C -1.046 175.454 176.300 0.333 0.000 1.137 22 D CA 0.552 54.680 54.000 0.214 0.000 0.718 22 D CB -0.332 40.528 40.800 0.101 0.000 1.084 22 D HN 0.138 nan 8.370 nan 0.000 0.432 23 Q N 0.085 120.017 119.800 0.220 0.000 2.282 23 Q HA 0.450 4.791 4.340 0.000 0.000 0.260 23 Q C 0.040 175.894 176.000 -0.243 0.000 0.964 23 Q CA -1.101 54.750 55.803 0.080 0.000 0.880 23 Q CB 1.701 30.438 28.738 -0.001 0.000 1.286 23 Q HN 0.316 nan 8.270 nan 0.000 0.445 24 L N 3.294 124.209 121.223 -0.514 0.000 2.534 24 L HA 0.028 4.368 4.340 0.000 0.000 0.271 24 L C -0.416 176.079 176.870 -0.624 0.000 1.178 24 L CA 0.925 55.181 54.840 -0.973 0.000 0.907 24 L CB 0.169 41.778 42.059 -0.750 0.000 1.164 24 L HN 0.400 nan 8.230 nan 0.000 0.482 25 Q N 4.571 123.896 119.800 -0.791 0.000 2.387 25 Q HA 0.458 4.798 4.340 0.000 0.000 0.273 25 Q C -1.113 174.570 176.000 -0.529 0.000 1.089 25 Q CA -0.527 54.886 55.803 -0.650 0.000 0.824 25 Q CB 2.351 30.566 28.738 -0.871 0.000 1.367 25 Q HN 0.677 nan 8.270 nan 0.000 0.443 26 E N 1.117 121.155 120.200 -0.271 0.000 2.260 26 E HA 0.500 4.851 4.350 0.000 0.000 0.266 26 E C -1.290 175.282 176.600 -0.046 0.000 0.887 26 E CA -0.611 55.709 56.400 -0.134 0.000 0.777 26 E CB 1.565 31.197 29.700 -0.114 0.000 1.205 26 E HN 0.434 nan 8.360 nan 0.000 0.414 27 V N 1.184 121.115 119.914 0.029 0.000 3.126 27 V HA 0.734 4.855 4.120 0.000 0.000 0.314 27 V C -0.119 175.970 176.094 -0.007 0.000 1.138 27 V CA -0.527 61.795 62.300 0.037 0.000 1.034 27 V CB 1.474 33.362 31.823 0.108 0.000 1.075 27 V HN 0.713 nan 8.190 nan 0.000 0.442 28 S N 0.858 116.546 115.700 -0.019 0.000 2.617 28 S HA 0.403 4.873 4.470 0.000 0.000 0.269 28 S C 0.920 175.480 174.600 -0.066 0.000 1.292 28 S CA 0.095 58.261 58.200 -0.056 0.000 1.010 28 S CB 1.361 64.535 63.200 -0.044 0.000 0.944 28 S HN 1.086 nan 8.310 nan 0.000 0.536 29 V N 1.780 121.614 119.914 -0.134 0.000 2.343 29 V HA -0.171 3.949 4.120 0.000 0.000 0.247 29 V C 2.403 178.542 176.094 0.074 0.000 1.051 29 V CA 2.069 64.299 62.300 -0.116 0.000 1.036 29 V CB -1.478 30.180 31.823 -0.275 0.000 0.654 29 V HN 0.981 nan 8.190 nan 0.000 0.451 30 H N 0.390 119.423 119.070 -0.061 0.000 2.456 30 H HA -0.120 4.436 4.556 0.000 0.000 0.296 30 H C 2.474 177.784 175.328 -0.031 0.000 1.079 30 H CA 1.236 57.266 56.048 -0.029 0.000 1.322 30 H CB 0.081 29.838 29.762 -0.009 0.000 1.388 30 H HN 0.601 nan 8.280 nan 0.000 0.538 31 S N 0.569 116.316 115.700 0.079 0.000 2.474 31 S HA -0.061 4.409 4.470 0.000 0.000 0.235 31 S C 1.791 176.391 174.600 0.001 0.000 0.997 31 S CA 0.689 58.907 58.200 0.030 0.000 0.949 31 S CB -0.206 63.007 63.200 0.021 0.000 0.766 31 S HN 0.339 nan 8.310 nan 0.000 0.517 32 L N 0.612 121.828 121.223 -0.013 0.000 2.575 32 L HA 0.297 4.637 4.340 0.000 0.000 0.228 32 L C 2.027 178.872 176.870 -0.042 0.000 1.075 32 L CA 0.397 55.210 54.840 -0.046 0.000 0.867 32 L CB 0.590 42.600 42.059 -0.082 0.000 1.097 32 L HN 0.432 nan 8.230 nan 0.000 0.485 33 V N -4.369 115.529 119.914 -0.027 0.000 3.562 33 V HA 0.473 4.593 4.120 0.000 0.000 0.270 33 V C 1.049 177.102 176.094 -0.068 0.000 1.418 33 V CA -0.015 62.260 62.300 -0.041 0.000 1.033 33 V CB 0.009 31.818 31.823 -0.024 0.000 0.820 33 V HN 0.060 nan 8.190 nan 0.000 0.441 34 A N 1.033 123.803 122.820 -0.083 0.000 2.483 34 A HA 0.508 4.828 4.320 0.000 0.000 0.238 34 A C 1.630 179.176 177.584 -0.065 0.000 1.070 34 A CA 0.872 52.843 52.037 -0.109 0.000 0.770 34 A CB -0.665 18.279 19.000 -0.094 0.000 1.008 34 A HN 2.118 nan 8.150 nan 0.000 0.497 35 G N 0.632 109.395 108.800 -0.063 0.000 2.148 35 G HA2 -0.228 3.732 3.960 0.000 0.000 0.254 35 G HA3 -0.228 3.732 3.960 0.000 0.000 0.254 35 G C 0.021 174.900 174.900 -0.036 0.000 0.981 35 G CA 0.977 46.052 45.100 -0.042 0.000 0.670 35 G HN 1.608 nan 8.290 nan 0.000 0.528 36 K N -1.573 118.803 120.400 -0.039 0.000 2.555 36 K HA 0.690 5.010 4.320 0.000 0.000 0.279 36 K C -0.895 175.688 176.600 -0.028 0.000 0.986 36 K CA -1.273 54.995 56.287 -0.032 0.000 0.880 36 K CB 1.446 33.926 32.500 -0.032 0.000 1.474 36 K HN 0.114 nan 8.250 nan 0.000 0.433 37 K N 1.710 122.097 120.400 -0.022 0.000 2.248 37 K HA 0.342 4.662 4.320 0.000 0.000 0.281 37 K C -0.637 175.956 176.600 -0.011 0.000 1.054 37 K CA -0.604 55.675 56.287 -0.013 0.000 0.903 37 K CB 1.097 33.592 32.500 -0.009 0.000 1.077 37 K HN 0.568 nan 8.250 nan 0.000 0.474 38 V N 1.630 121.544 119.914 -0.001 0.000 3.130 38 V HA 0.618 4.738 4.120 0.000 0.000 0.310 38 V C -0.816 175.293 176.094 0.025 0.000 1.158 38 V CA -1.085 61.215 62.300 -0.000 0.000 1.029 38 V CB 1.642 33.457 31.823 -0.012 0.000 1.057 38 V HN 0.682 nan 8.190 nan 0.000 0.436 39 I N 2.520 123.104 120.570 0.023 0.000 2.441 39 I HA 0.555 4.726 4.170 0.000 0.000 0.295 39 I C -1.074 175.054 176.117 0.017 0.000 0.994 39 I CA -0.718 60.610 61.300 0.047 0.000 1.144 39 I CB 1.843 39.879 38.000 0.060 0.000 1.314 39 I HN 0.599 nan 8.210 nan 0.000 0.445 40 L N 8.553 129.820 121.223 0.073 0.000 2.319 40 L HA 0.560 4.900 4.340 0.000 0.000 0.281 40 L C -1.064 175.848 176.870 0.069 0.000 1.005 40 L CA -0.253 54.619 54.840 0.052 0.000 0.828 40 L CB 0.969 43.135 42.059 0.179 0.000 1.227 40 L HN 0.416 nan 8.230 nan 0.000 0.415 41 F N 2.817 122.541 119.950 -0.377 0.000 2.495 41 F HA 0.962 5.489 4.527 0.000 0.000 0.327 41 F C 0.160 175.533 175.800 -0.711 0.000 1.103 41 F CA -0.897 56.755 58.000 -0.580 0.000 0.949 41 F CB 1.415 40.009 39.000 -0.677 0.000 1.142 41 F HN 0.592 nan 8.300 nan 0.000 0.457 42 G N 2.278 110.362 108.800 -1.193 0.000 2.416 42 G HA2 0.621 4.582 3.960 0.000 0.000 0.329 42 G HA3 0.621 4.582 3.960 0.000 0.000 0.329 42 G C -1.367 173.421 174.900 -0.187 0.000 1.173 42 G CA -0.806 43.765 45.100 -0.881 0.000 0.929 42 G HN 1.260 nan 8.290 nan 0.000 0.475 43 V N 0.281 120.196 119.914 0.002 0.000 2.823 43 V HA 0.662 4.782 4.120 0.000 0.000 0.312 43 V C -2.181 173.985 176.094 0.120 0.000 1.072 43 V CA -2.290 60.120 62.300 0.184 0.000 0.937 43 V CB 2.355 34.368 31.823 0.317 0.000 1.013 43 V HN 0.425 nan 8.190 nan 0.000 0.430 44 P HA 0.202 nan 4.420 nan 0.000 0.219 44 P C 0.633 177.947 177.300 0.024 0.000 1.150 44 P CA 1.559 64.702 63.100 0.071 0.000 0.814 44 P CB 0.150 31.891 31.700 0.068 0.000 0.787 45 G N -1.313 107.473 108.800 -0.023 0.000 2.682 45 G HA2 0.495 4.455 3.960 0.000 0.000 0.300 45 G HA3 0.495 4.455 3.960 0.000 0.000 0.300 45 G C -1.084 173.573 174.900 -0.406 0.000 1.396 45 G CA -0.135 44.884 45.100 -0.135 0.000 1.104 45 G HN 0.161 nan 8.290 nan 0.000 0.587 46 A N 1.416 123.809 122.820 -0.711 0.000 2.565 46 A HA 0.519 4.839 4.320 0.000 0.000 0.237 46 A C 0.976 178.009 177.584 -0.919 0.000 1.053 46 A CA 1.155 52.195 52.037 -1.662 0.000 0.755 46 A CB -0.566 17.834 19.000 -1.000 0.000 0.980 46 A HN 1.774 nan 8.150 nan 0.000 0.506 47 F N -0.859 118.369 119.950 -1.203 0.000 2.825 47 F HA -0.262 4.265 4.527 0.000 0.000 0.358 47 F C 1.392 177.097 175.800 -0.158 0.000 0.639 47 F CA 1.440 59.202 58.000 -0.395 0.000 1.153 47 F CB -2.471 36.361 39.000 -0.280 0.000 1.610 47 F HN 0.905 nan 8.300 nan 0.000 0.305 48 T N -2.232 112.294 114.554 -0.047 0.000 2.904 48 T HA 0.447 4.797 4.350 0.000 0.000 0.290 48 T C -1.353 173.395 174.700 0.080 0.000 1.018 48 T CA -1.339 60.775 62.100 0.024 0.000 1.075 48 T CB 2.060 70.928 68.868 -0.001 0.000 0.986 48 T HN -0.228 nan 8.240 nan 0.000 0.523 49 P HA -0.047 nan 4.420 nan 0.000 0.214 49 P C 1.655 179.000 177.300 0.074 0.000 1.163 49 P CA 1.179 64.328 63.100 0.080 0.000 0.883 49 P CB -0.170 31.564 31.700 0.056 0.000 0.788 50 T N -1.323 113.258 114.554 0.045 0.000 2.812 50 T HA -0.120 4.231 4.350 0.000 0.000 0.264 50 T C 1.847 176.552 174.700 0.008 0.000 1.042 50 T CA 1.283 63.369 62.100 -0.024 0.000 1.140 50 T CB -1.220 67.627 68.868 -0.035 0.000 0.870 50 T HN 0.116 nan 8.240 nan 0.000 0.445 51 C N 1.398 120.776 119.300 0.131 0.000 2.429 51 C HA -0.031 4.430 4.460 0.000 0.000 0.277 51 C C 3.157 178.414 174.990 0.445 0.000 1.262 51 C CA 0.761 59.968 59.018 0.316 0.000 1.733 51 C CB -1.149 26.786 27.740 0.325 0.000 2.010 51 C HN 0.498 nan 8.230 nan 0.000 0.483 52 S N 0.437 116.392 115.700 0.426 0.000 2.425 52 S HA 0.144 4.614 4.470 0.000 0.000 0.225 52 S C 1.602 176.412 174.600 0.350 0.000 1.024 52 S CA 0.868 59.401 58.200 0.556 0.000 0.951 52 S CB -0.110 63.386 63.200 0.495 0.000 0.796 52 S HN 0.561 nan 8.310 nan 0.000 0.498 53 L N -0.121 121.218 121.223 0.194 0.000 2.515 53 L HA 0.266 4.606 4.340 0.000 0.000 0.223 53 L C 1.967 178.866 176.870 0.048 0.000 1.079 53 L CA 0.561 55.473 54.840 0.119 0.000 0.857 53 L CB 0.034 42.142 42.059 0.083 0.000 1.050 53 L HN 0.109 nan 8.230 nan 0.000 0.476 54 K N -1.556 118.825 120.400 -0.032 0.000 2.354 54 K HA 0.071 4.391 4.320 0.000 0.000 0.210 54 K C 1.852 178.329 176.600 -0.205 0.000 1.184 54 K CA -0.011 56.166 56.287 -0.183 0.000 0.880 54 K CB 0.071 32.313 32.500 -0.430 0.000 1.328 54 K HN 0.130 nan 8.250 nan 0.000 0.466 55 H N 0.734 119.582 119.070 -0.370 0.000 2.307 55 H HA -0.028 4.528 4.556 0.000 0.000 0.303 55 H C 1.991 177.339 175.328 0.033 0.000 1.073 55 H CA 1.205 57.140 56.048 -0.189 0.000 1.338 55 H CB 0.435 30.162 29.762 -0.057 0.000 1.389 55 H HN -0.113 nan 8.280 nan 0.000 0.503 56 V N 1.325 121.273 119.914 0.058 0.000 2.295 56 V HA -0.160 3.960 4.120 0.000 0.000 0.246 56 V C -0.690 175.305 176.094 -0.165 0.000 1.049 56 V CA 1.825 64.084 62.300 -0.068 0.000 1.024 56 V CB -1.103 30.586 31.823 -0.222 0.000 0.648 56 V HN 0.411 nan 8.190 nan 0.000 0.447 57 P HA -0.133 nan 4.420 nan 0.000 0.216 57 P C 1.710 178.953 177.300 -0.095 0.000 1.150 57 P CA 1.803 64.858 63.100 -0.075 0.000 0.837 57 P CB -0.316 31.397 31.700 0.022 0.000 0.786 58 G N -1.306 107.423 108.800 -0.118 0.000 2.440 58 G HA2 -0.271 3.689 3.960 0.000 0.000 0.218 58 G HA3 -0.271 3.689 3.960 0.000 0.000 0.218 58 G C 1.199 175.884 174.900 -0.359 0.000 1.154 58 G CA 0.566 45.538 45.100 -0.212 0.000 0.767 58 G HN 0.184 nan 8.290 nan 0.000 0.552 59 F N 0.582 120.334 119.950 -0.329 0.000 2.206 59 F HA 0.161 4.688 4.527 0.000 0.000 0.298 59 F C 2.603 178.275 175.800 -0.212 0.000 1.090 59 F CA 0.572 58.358 58.000 -0.357 0.000 1.323 59 F CB -0.131 38.479 39.000 -0.649 0.000 1.028 59 F HN 0.062 nan 8.300 nan 0.000 0.492 60 I N -0.173 120.365 120.570 -0.054 0.000 2.202 60 I HA -0.255 3.915 4.170 0.000 0.000 0.242 60 I C 2.108 178.201 176.117 -0.041 0.000 1.091 60 I CA 1.467 62.733 61.300 -0.056 0.000 1.368 60 I CB -0.496 37.446 38.000 -0.097 0.000 1.058 60 I HN 0.136 nan 8.210 nan 0.000 0.410 61 E N 0.632 120.795 120.200 -0.062 0.000 2.204 61 E HA -0.170 4.180 4.350 0.000 0.000 0.195 61 E C 1.501 178.067 176.600 -0.056 0.000 0.990 61 E CA 0.798 57.167 56.400 -0.052 0.000 0.821 61 E CB 0.153 29.818 29.700 -0.058 0.000 0.750 61 E HN 0.266 nan 8.360 nan 0.000 0.477 62 K N -0.331 120.015 120.400 -0.090 0.000 2.358 62 K HA 0.241 4.561 4.320 0.000 0.000 0.197 62 K C 1.484 178.064 176.600 -0.033 0.000 1.025 62 K CA 0.309 56.542 56.287 -0.090 0.000 1.104 62 K CB 0.697 33.091 32.500 -0.177 0.000 0.855 62 K HN 0.022 nan 8.250 nan 0.000 0.531 63 A N 1.307 124.136 122.820 0.016 0.000 1.892 63 A HA -0.144 4.176 4.320 0.000 0.000 0.218 63 A C 2.321 179.934 177.584 0.049 0.000 1.188 63 A CA 2.291 54.375 52.037 0.078 0.000 0.631 63 A CB -1.081 18.030 19.000 0.186 0.000 0.822 63 A HN 0.343 nan 8.150 nan 0.000 0.447 64 G N -0.720 108.115 108.800 0.058 0.000 2.459 64 G HA2 -0.240 3.720 3.960 0.000 0.000 0.217 64 G HA3 -0.240 3.720 3.960 0.000 0.000 0.217 64 G C 1.443 176.338 174.900 -0.008 0.000 1.183 64 G CA 1.010 46.124 45.100 0.024 0.000 0.776 64 G HN 0.658 nan 8.290 nan 0.000 0.552 65 E N -0.033 120.159 120.200 -0.013 0.000 2.085 65 E HA -0.084 4.266 4.350 0.000 0.000 0.194 65 E C 2.616 179.202 176.600 -0.023 0.000 0.994 65 E CA 0.693 57.080 56.400 -0.022 0.000 0.801 65 E CB -0.194 29.487 29.700 -0.032 0.000 0.743 65 E HN 0.403 nan 8.360 nan 0.000 0.453 66 L N 0.747 121.958 121.223 -0.019 0.000 2.056 66 L HA -0.181 4.159 4.340 0.000 0.000 0.207 66 L C 2.383 179.242 176.870 -0.019 0.000 1.078 66 L CA 1.186 56.020 54.840 -0.009 0.000 0.749 66 L CB -0.237 41.835 42.059 0.021 0.000 0.901 66 L HN 0.011 nan 8.230 nan 0.000 0.433 67 K N -0.608 119.768 120.400 -0.039 0.000 2.148 67 K HA -0.064 4.256 4.320 0.000 0.000 0.204 67 K C 2.183 178.750 176.600 -0.055 0.000 1.050 67 K CA 1.170 57.415 56.287 -0.070 0.000 0.942 67 K CB -0.036 32.380 32.500 -0.140 0.000 0.724 67 K HN 0.143 nan 8.250 nan 0.000 0.446 68 S N 0.873 116.548 115.700 -0.041 0.000 2.453 68 S HA 0.010 4.480 4.470 0.000 0.000 0.231 68 S C 1.116 175.701 174.600 -0.025 0.000 1.005 68 S CA 0.835 59.016 58.200 -0.032 0.000 0.949 68 S CB 0.133 63.318 63.200 -0.025 0.000 0.774 68 S HN 0.205 nan 8.310 nan 0.000 0.510 69 K N 0.580 120.966 120.400 -0.023 0.000 2.500 69 K HA 0.251 4.571 4.320 0.000 0.000 0.206 69 K C 0.984 177.575 176.600 -0.015 0.000 1.034 69 K CA 0.349 56.625 56.287 -0.017 0.000 1.179 69 K CB 0.451 32.942 32.500 -0.014 0.000 0.884 69 K HN 0.403 nan 8.250 nan 0.000 0.493 70 G N 0.598 109.386 108.800 -0.021 0.000 2.194 70 G HA2 -0.233 3.728 3.960 0.000 0.000 0.236 70 G HA3 -0.233 3.728 3.960 0.000 0.000 0.236 70 G C 0.215 175.103 174.900 -0.021 0.000 0.987 70 G CA -0.235 44.853 45.100 -0.020 0.000 0.635 70 G HN 0.145 nan 8.290 nan 0.000 0.520 71 V N 2.318 122.221 119.914 -0.019 0.000 2.521 71 V HA 0.429 4.549 4.120 0.000 0.000 0.286 71 V C 1.807 177.878 176.094 -0.039 0.000 1.034 71 V CA 1.308 63.598 62.300 -0.016 0.000 1.045 71 V CB 1.218 33.043 31.823 0.003 0.000 0.974 71 V HN 0.722 nan 8.190 nan 0.000 0.480 72 T N 0.799 115.329 114.554 -0.039 0.000 3.014 72 T HA 0.245 4.595 4.350 0.000 0.000 0.250 72 T C 0.330 174.994 174.700 -0.060 0.000 1.060 72 T CA 0.057 62.124 62.100 -0.054 0.000 1.040 72 T CB 0.375 69.216 68.868 -0.044 0.000 0.971 72 T HN 0.543 nan 8.240 nan 0.000 0.497 73 E N -0.039 120.130 120.200 -0.051 0.000 2.335 73 E HA 0.608 4.958 4.350 0.000 0.000 0.280 73 E C -1.984 174.586 176.600 -0.050 0.000 0.918 73 E CA -0.653 55.712 56.400 -0.058 0.000 0.765 73 E CB 1.693 31.353 29.700 -0.065 0.000 1.218 73 E HN 0.378 nan 8.360 nan 0.000 0.425 74 I N 4.939 125.473 120.570 -0.061 0.000 2.411 74 I HA 0.379 4.550 4.170 0.000 0.000 0.284 74 I C -0.828 175.196 176.117 -0.155 0.000 1.012 74 I CA -0.629 60.630 61.300 -0.069 0.000 1.119 74 I CB 0.977 38.967 38.000 -0.016 0.000 1.261 74 I HN 0.319 nan 8.210 nan 0.000 0.448 75 L N 6.062 127.164 121.223 -0.202 0.000 2.333 75 L HA 0.492 4.832 4.340 0.000 0.000 0.280 75 L C -0.509 176.001 176.870 -0.600 0.000 1.004 75 L CA -0.601 54.048 54.840 -0.319 0.000 0.820 75 L CB 2.029 43.962 42.059 -0.210 0.000 1.247 75 L HN 0.628 nan 8.230 nan 0.000 0.416 76 C N 5.965 124.746 119.300 -0.865 0.000 2.273 76 C HA 0.609 5.069 4.460 0.000 0.000 0.328 76 C C 0.033 174.665 174.990 -0.596 0.000 1.275 76 C CA -0.604 57.618 59.018 -1.326 0.000 1.704 76 C CB -0.080 26.777 27.740 -1.470 0.000 2.326 76 C HN 0.795 nan 8.230 nan 0.000 0.517 77 I N 5.598 125.892 120.570 -0.460 0.000 2.493 77 I HA 0.629 4.800 4.170 0.000 0.000 0.298 77 I C -0.169 175.920 176.117 -0.047 0.000 0.998 77 I CA 0.457 61.679 61.300 -0.130 0.000 1.137 77 I CB 1.698 39.707 38.000 0.014 0.000 1.310 77 I HN 0.728 nan 8.210 nan 0.000 0.445 78 S N 4.466 120.204 115.700 0.064 0.000 2.588 78 S HA 0.487 4.957 4.470 0.000 0.000 0.275 78 S C -0.945 173.717 174.600 0.103 0.000 1.130 78 S CA -0.586 57.669 58.200 0.092 0.000 0.855 78 S CB 1.903 65.172 63.200 0.115 0.000 1.116 78 S HN 0.395 nan 8.310 nan 0.000 0.472 79 V N 5.075 125.045 119.914 0.093 0.000 2.149 79 V HA 0.394 4.515 4.120 0.000 0.000 0.245 79 V C -0.049 176.091 176.094 0.077 0.000 1.349 79 V CA -0.028 62.328 62.300 0.093 0.000 1.289 79 V CB -1.313 30.563 31.823 0.089 0.000 1.401 79 V HN 0.625 nan 8.190 nan 0.000 0.501 80 N N 1.950 120.704 118.700 0.090 0.000 2.396 80 N HA 0.278 5.018 4.740 0.000 0.000 0.275 80 N C -1.017 174.565 175.510 0.119 0.000 1.218 80 N CA -0.648 52.458 53.050 0.094 0.000 0.812 80 N CB 2.951 41.487 38.487 0.082 0.000 1.592 80 N HN 0.670 nan 8.380 nan 0.000 0.480 81 D N -0.327 120.156 120.400 0.140 0.000 2.360 81 D HA 0.201 4.841 4.640 0.000 0.000 0.242 81 D C -1.652 174.736 176.300 0.146 0.000 1.184 81 D CA -0.976 53.119 54.000 0.159 0.000 0.930 81 D CB 0.857 41.802 40.800 0.242 0.000 1.161 81 D HN 0.202 nan 8.370 nan 0.000 0.447 82 P HA -0.072 nan 4.420 nan 0.000 0.229 82 P C 0.860 178.202 177.300 0.070 0.000 1.160 82 P CA 0.776 63.880 63.100 0.007 0.000 0.777 82 P CB -0.065 31.506 31.700 -0.215 0.000 0.814 83 F N -0.020 120.112 119.950 0.303 0.000 2.113 83 F HA -0.122 4.405 4.527 0.000 0.000 0.297 83 F C 2.547 178.424 175.800 0.128 0.000 1.103 83 F CA 1.039 59.149 58.000 0.183 0.000 1.248 83 F CB -1.791 37.286 39.000 0.128 0.000 0.999 83 F HN -0.286 nan 8.300 nan 0.000 0.475 84 V N -0.079 120.023 119.914 0.313 0.000 2.358 84 V HA -0.284 3.836 4.120 0.000 0.000 0.246 84 V C 2.438 178.707 176.094 0.290 0.000 1.047 84 V CA 1.420 63.882 62.300 0.271 0.000 1.035 84 V CB -0.513 31.436 31.823 0.211 0.000 0.658 84 V HN 0.272 nan 8.190 nan 0.000 0.452 85 M N -0.234 119.514 119.600 0.246 0.000 2.229 85 M HA -0.151 4.330 4.480 0.000 0.000 0.264 85 M C 2.168 178.572 176.300 0.173 0.000 1.063 85 M CA 1.647 57.102 55.300 0.258 0.000 1.114 85 M CB -1.128 31.636 32.600 0.274 0.000 1.387 85 M HN 0.357 nan 8.290 nan 0.000 0.420 86 K N 0.479 120.975 120.400 0.160 0.000 2.057 86 K HA -0.089 4.231 4.320 0.000 0.000 0.207 86 K C 1.974 178.599 176.600 0.042 0.000 1.049 86 K CA 1.548 57.873 56.287 0.063 0.000 0.931 86 K CB -0.022 32.417 32.500 -0.101 0.000 0.714 86 K HN 0.203 nan 8.250 nan 0.000 0.440 87 A N 0.380 123.279 122.820 0.132 0.000 1.930 87 A HA -0.172 4.148 4.320 0.000 0.000 0.217 87 A C 1.889 179.620 177.584 0.246 0.000 1.175 87 A CA 1.289 53.449 52.037 0.205 0.000 0.627 87 A CB -0.987 18.185 19.000 0.287 0.000 0.815 87 A HN 0.695 nan 8.150 nan 0.000 0.443 88 W N 0.721 121.961 121.300 -0.100 0.000 2.381 88 W HA -0.068 4.593 4.660 0.000 0.000 0.301 88 W C 2.510 178.689 176.519 -0.566 0.000 1.205 88 W CA 1.407 58.387 57.345 -0.607 0.000 1.285 88 W CB -0.556 28.488 29.460 -0.694 0.000 1.133 88 W HN 0.362 nan 8.180 nan 0.000 0.521 89 A N 0.247 122.758 122.820 -0.514 0.000 1.902 89 A HA -0.242 4.078 4.320 0.000 0.000 0.217 89 A C 2.091 179.529 177.584 -0.243 0.000 1.181 89 A CA 2.007 53.644 52.037 -0.667 0.000 0.623 89 A CB -0.956 17.811 19.000 -0.388 0.000 0.818 89 A HN 0.334 nan 8.150 nan 0.000 0.443 90 K N 0.563 120.880 120.400 -0.139 0.000 2.280 90 K HA -0.129 4.191 4.320 0.000 0.000 0.202 90 K C 1.908 178.438 176.600 -0.118 0.000 1.047 90 K CA 1.476 57.717 56.287 -0.076 0.000 0.942 90 K CB -0.170 32.313 32.500 -0.028 0.000 0.739 90 K HN 0.612 nan 8.250 nan 0.000 0.457 91 S N -0.538 115.020 115.700 -0.237 0.000 2.555 91 S HA -0.098 4.372 4.470 0.000 0.000 0.230 91 S C 0.116 174.360 174.600 -0.592 0.000 0.978 91 S CA 0.082 58.053 58.200 -0.381 0.000 0.934 91 S CB -0.163 62.778 63.200 -0.433 0.000 0.766 91 S HN 0.271 nan 8.310 nan 0.000 0.533 92 Y N 1.759 121.957 120.300 -0.169 0.000 2.638 92 Y HA 0.427 4.977 4.550 0.000 0.000 0.367 92 Y C -1.951 173.904 175.900 -0.075 0.000 1.001 92 Y CA -2.649 55.378 58.100 -0.122 0.000 1.133 92 Y CB 0.851 39.227 38.460 -0.140 0.000 1.199 92 Y HN 0.154 nan 8.280 nan 0.000 0.642 93 P HA -0.211 nan 4.420 nan 0.000 0.222 93 P C 1.094 178.407 177.300 0.023 0.000 1.147 93 P CA 1.413 64.524 63.100 0.018 0.000 0.790 93 P CB 0.419 32.117 31.700 -0.003 0.000 0.780 94 E N 0.234 120.456 120.200 0.037 0.000 2.472 94 E HA -0.131 4.219 4.350 0.000 0.000 0.200 94 E C 0.277 176.868 176.600 -0.016 0.000 1.046 94 E CA 0.357 56.766 56.400 0.015 0.000 0.871 94 E CB -0.932 28.785 29.700 0.028 0.000 0.806 94 E HN 0.203 nan 8.360 nan 0.000 0.533 95 N N 1.217 119.918 118.700 0.003 0.000 2.426 95 N HA 0.083 4.823 4.740 0.000 0.000 0.257 95 N C 0.027 175.479 175.510 -0.097 0.000 1.002 95 N CA -0.361 52.664 53.050 -0.043 0.000 0.942 95 N CB 1.207 39.716 38.487 0.037 0.000 1.112 95 N HN -0.086 nan 8.380 nan 0.000 0.499 96 K N 1.946 122.189 120.400 -0.261 0.000 2.360 96 K HA 0.123 4.443 4.320 0.000 0.000 0.196 96 K C 0.104 176.528 176.600 -0.294 0.000 1.049 96 K CA 0.192 56.281 56.287 -0.330 0.000 1.049 96 K CB 0.510 32.706 32.500 -0.508 0.000 0.881 96 K HN 0.589 nan 8.250 nan 0.000 0.542 97 H N -0.811 118.240 119.070 -0.031 0.000 3.255 97 H HA 0.182 4.738 4.556 0.000 0.000 0.256 97 H C 0.122 175.392 175.328 -0.097 0.000 1.049 97 H CA -0.135 55.881 56.048 -0.052 0.000 1.202 97 H CB 0.618 30.357 29.762 -0.038 0.000 1.497 97 H HN -0.203 nan 8.280 nan 0.000 0.503 98 V N 3.140 123.015 119.914 -0.064 0.000 2.461 98 V HA 0.149 4.270 4.120 0.000 0.000 0.275 98 V C 0.407 176.301 176.094 -0.333 0.000 1.047 98 V CA -0.480 61.675 62.300 -0.241 0.000 0.955 98 V CB 1.413 33.016 31.823 -0.366 0.000 0.988 98 V HN 0.076 nan 8.190 nan 0.000 0.471 99 K N 4.766 124.955 120.400 -0.351 0.000 2.211 99 K HA 0.487 4.808 4.320 0.000 0.000 0.275 99 K C -1.067 175.276 176.600 -0.429 0.000 1.024 99 K CA -0.287 55.830 56.287 -0.283 0.000 0.887 99 K CB 1.237 33.593 32.500 -0.240 0.000 1.084 99 K HN 0.444 nan 8.250 nan 0.000 0.463 100 F N 3.984 123.856 119.950 -0.129 0.000 2.404 100 F HA 0.286 4.814 4.527 0.000 0.000 0.358 100 F C 0.187 175.970 175.800 -0.029 0.000 1.120 100 F CA -0.604 57.339 58.000 -0.095 0.000 1.144 100 F CB 0.558 39.540 39.000 -0.029 0.000 1.133 100 F HN 0.128 nan 8.300 nan 0.000 0.495 101 L N 3.718 124.980 121.223 0.064 0.000 2.346 101 L HA 0.735 5.075 4.340 0.000 0.000 0.276 101 L C -0.195 176.733 176.870 0.097 0.000 1.006 101 L CA -1.116 53.762 54.840 0.063 0.000 0.817 101 L CB 1.861 43.898 42.059 -0.037 0.000 1.272 101 L HN 0.621 nan 8.230 nan 0.000 0.421 102 A N 1.096 123.981 122.820 0.108 0.000 2.260 102 A HA 0.437 4.757 4.320 0.000 0.000 0.308 102 A C -0.451 177.183 177.584 0.083 0.000 1.254 102 A CA -0.265 51.835 52.037 0.104 0.000 0.874 102 A CB 0.525 19.580 19.000 0.092 0.000 1.153 102 A HN 0.729 nan 8.150 nan 0.000 0.527 103 D N 2.296 122.758 120.400 0.103 0.000 3.010 103 D HA 0.304 4.945 4.640 0.000 0.000 0.347 103 D C 1.329 177.699 176.300 0.116 0.000 1.340 103 D CA 0.447 54.518 54.000 0.119 0.000 0.858 103 D CB -0.058 40.842 40.800 0.167 0.000 1.111 103 D HN 0.522 nan 8.370 nan 0.000 0.482 104 G N -0.533 108.328 108.800 0.101 0.000 2.625 104 G HA2 -0.137 3.824 3.960 0.000 0.000 0.214 104 G HA3 -0.137 3.824 3.960 0.000 0.000 0.214 104 G C 1.179 176.136 174.900 0.096 0.000 1.132 104 G CA 0.225 45.386 45.100 0.100 0.000 0.782 104 G HN 0.321 nan 8.290 nan 0.000 0.538 105 S N -0.223 115.535 115.700 0.097 0.000 2.540 105 S HA 0.467 4.937 4.470 0.000 0.000 0.218 105 S C 1.596 176.269 174.600 0.121 0.000 0.977 105 S CA 0.563 58.817 58.200 0.091 0.000 0.918 105 S CB 0.370 63.612 63.200 0.070 0.000 0.806 105 S HN 1.193 nan 8.310 nan 0.000 0.496 106 A N 0.743 123.655 122.820 0.152 0.000 2.861 106 A HA -0.261 4.059 4.320 0.000 0.000 0.261 106 A C 1.553 179.312 177.584 0.291 0.000 1.351 106 A CA 1.536 53.704 52.037 0.218 0.000 0.904 106 A CB -2.722 16.440 19.000 0.270 0.000 1.076 106 A HN 0.446 nan 8.150 nan 0.000 0.729 107 T N -1.770 112.904 114.554 0.199 0.000 2.708 107 T HA -0.151 4.199 4.350 0.000 0.000 0.266 107 T C 1.527 176.351 174.700 0.205 0.000 1.037 107 T CA 1.948 64.151 62.100 0.172 0.000 1.146 107 T CB -0.279 68.662 68.868 0.121 0.000 0.865 107 T HN 0.699 nan 8.240 nan 0.000 0.435 108 Y N 1.791 122.144 120.300 0.089 0.000 2.242 108 Y HA -0.111 4.439 4.550 0.000 0.000 0.291 108 Y C 2.675 178.617 175.900 0.070 0.000 1.137 108 Y CA 1.089 59.229 58.100 0.068 0.000 1.181 108 Y CB -0.771 37.724 38.460 0.058 0.000 0.989 108 Y HN 0.124 nan 8.280 nan 0.000 0.527 109 T N -0.810 113.781 114.554 0.062 0.000 2.746 109 T HA -0.212 4.139 4.350 0.000 0.000 0.267 109 T C 1.375 175.984 174.700 -0.151 0.000 1.039 109 T CA 2.101 64.171 62.100 -0.049 0.000 1.142 109 T CB -0.408 68.469 68.868 0.015 0.000 0.866 109 T HN 0.477 nan 8.240 nan 0.000 0.444 110 H N 0.736 119.773 119.070 -0.055 0.000 2.423 110 H HA 0.248 4.804 4.556 0.000 0.000 0.297 110 H C 2.329 177.591 175.328 -0.110 0.000 1.075 110 H CA 1.102 57.112 56.048 -0.062 0.000 1.342 110 H CB -0.271 29.476 29.762 -0.025 0.000 1.395 110 H HN 0.366 nan 8.280 nan 0.000 0.530 111 A N 0.444 123.235 122.820 -0.048 0.000 2.067 111 A HA -0.063 4.257 4.320 0.000 0.000 0.219 111 A C 1.954 179.394 177.584 -0.240 0.000 1.158 111 A CA 0.943 52.900 52.037 -0.134 0.000 0.661 111 A CB -0.449 18.462 19.000 -0.148 0.000 0.801 111 A HN 0.372 nan 8.150 nan 0.000 0.452 112 L N -1.238 119.775 121.223 -0.349 0.000 2.558 112 L HA 0.157 4.497 4.340 0.000 0.000 0.225 112 L C 1.678 178.405 176.870 -0.238 0.000 1.128 112 L CA 0.467 55.099 54.840 -0.346 0.000 0.868 112 L CB -0.354 41.427 42.059 -0.464 0.000 1.006 112 L HN 0.546 nan 8.230 nan 0.000 0.454 113 G N 0.861 109.557 108.800 -0.173 0.000 2.203 113 G HA2 -0.294 3.666 3.960 0.000 0.000 0.263 113 G HA3 -0.294 3.666 3.960 0.000 0.000 0.263 113 G C 0.543 175.350 174.900 -0.155 0.000 1.012 113 G CA 0.302 45.323 45.100 -0.131 0.000 0.749 113 G HN 0.388 nan 8.290 nan 0.000 0.512 114 L N 0.600 121.702 121.223 -0.201 0.000 2.965 114 L HA 0.231 4.572 4.340 0.000 0.000 0.254 114 L C 1.347 178.134 176.870 -0.139 0.000 1.220 114 L CA -0.303 54.438 54.840 -0.165 0.000 1.023 114 L CB 0.006 41.929 42.059 -0.227 0.000 1.355 114 L HN 0.502 nan 8.230 nan 0.000 0.545 115 E N 1.645 121.695 120.200 -0.249 0.000 2.415 115 E HA 0.143 4.493 4.350 0.000 0.000 0.262 115 E C -0.925 175.604 176.600 -0.118 0.000 1.038 115 E CA -0.175 56.045 56.400 -0.300 0.000 0.921 115 E CB 2.054 31.358 29.700 -0.661 0.000 0.950 115 E HN -0.010 nan 8.360 nan 0.000 0.438 116 L N 2.130 123.315 121.223 -0.062 0.000 2.438 116 L HA 0.306 4.647 4.340 0.000 0.000 0.270 116 L C -1.393 175.482 176.870 0.008 0.000 0.972 116 L CA -0.618 54.217 54.840 -0.008 0.000 0.831 116 L CB 1.978 44.049 42.059 0.021 0.000 1.273 116 L HN 0.544 nan 8.230 nan 0.000 0.405 117 D N 4.939 125.349 120.400 0.017 0.000 2.365 117 D HA 0.243 4.883 4.640 0.000 0.000 0.237 117 D C -0.011 176.305 176.300 0.026 0.000 1.190 117 D CA 0.195 54.211 54.000 0.027 0.000 0.867 117 D CB 0.515 41.332 40.800 0.028 0.000 1.050 117 D HN 0.647 nan 8.370 nan 0.000 0.491 118 L N 3.872 125.112 121.223 0.028 0.000 3.017 118 L HA 0.125 4.465 4.340 0.000 0.000 0.255 118 L C 1.968 178.853 176.870 0.024 0.000 1.247 118 L CA -0.354 54.502 54.840 0.026 0.000 1.038 118 L CB 0.258 42.333 42.059 0.027 0.000 1.380 118 L HN 0.457 nan 8.230 nan 0.000 0.548 119 Q N 1.631 121.446 119.800 0.025 0.000 2.014 119 Q HA -0.254 4.086 4.340 0.000 0.000 0.207 119 Q C 1.415 177.425 176.000 0.018 0.000 0.993 119 Q CA 2.226 58.042 55.803 0.022 0.000 0.850 119 Q CB 0.110 28.862 28.738 0.023 0.000 0.916 119 Q HN 0.615 nan 8.270 nan 0.000 0.417 120 E N 0.328 120.538 120.200 0.017 0.000 2.118 120 E HA -0.188 4.162 4.350 0.000 0.000 0.195 120 E C 1.985 178.593 176.600 0.014 0.000 0.992 120 E CA 1.063 57.472 56.400 0.014 0.000 0.804 120 E CB -0.128 29.580 29.700 0.014 0.000 0.741 120 E HN 0.263 nan 8.360 nan 0.000 0.458 121 K N -0.383 120.026 120.400 0.015 0.000 2.486 121 K HA -0.035 4.285 4.320 0.000 0.000 0.194 121 K C 0.795 177.402 176.600 0.012 0.000 1.033 121 K CA 0.665 56.961 56.287 0.015 0.000 1.004 121 K CB 0.256 32.767 32.500 0.018 0.000 0.798 121 K HN 0.254 nan 8.250 nan 0.000 0.495 122 G N 0.610 109.418 108.800 0.012 0.000 2.131 122 G HA2 -0.184 3.776 3.960 0.000 0.000 0.223 122 G HA3 -0.184 3.776 3.960 0.000 0.000 0.223 122 G C 0.231 175.136 174.900 0.009 0.000 0.990 122 G CA 0.176 45.281 45.100 0.009 0.000 0.671 122 G HN 0.220 nan 8.290 nan 0.000 0.521 123 L N 0.344 121.575 121.223 0.014 0.000 2.766 123 L HA 0.574 4.914 4.340 0.000 0.000 0.242 123 L C 1.953 178.837 176.870 0.024 0.000 1.136 123 L CA 1.232 56.081 54.840 0.016 0.000 0.933 123 L CB 0.135 42.203 42.059 0.016 0.000 1.241 123 L HN 1.181 nan 8.230 nan 0.000 0.522 124 G N -0.034 108.782 108.800 0.026 0.000 2.564 124 G HA2 -0.306 3.655 3.960 0.000 0.000 0.273 124 G HA3 -0.306 3.655 3.960 0.000 0.000 0.273 124 G C 0.054 174.979 174.900 0.042 0.000 1.242 124 G CA 0.027 45.148 45.100 0.034 0.000 0.951 124 G HN 0.117 nan 8.290 nan 0.000 0.564 125 T N 2.795 117.383 114.554 0.056 0.000 2.806 125 T HA 0.666 5.017 4.350 0.000 0.000 0.290 125 T C 0.562 175.298 174.700 0.059 0.000 0.966 125 T CA -0.139 62.000 62.100 0.065 0.000 1.060 125 T CB 1.158 70.092 68.868 0.109 0.000 0.927 125 T HN 0.642 nan 8.240 nan 0.000 0.485 126 R N 1.112 121.636 120.500 0.039 0.000 3.045 126 R HA 0.627 4.967 4.340 0.000 0.000 0.245 126 R C -0.187 176.131 176.300 0.031 0.000 1.333 126 R CA -0.902 55.224 56.100 0.043 0.000 1.036 126 R CB 1.019 31.346 30.300 0.044 0.000 1.340 126 R HN 0.557 nan 8.270 nan 0.000 0.488 127 S N 0.128 115.868 115.700 0.066 0.000 2.585 127 S HA 0.365 4.835 4.470 0.000 0.000 0.277 127 S C -0.171 174.504 174.600 0.126 0.000 1.241 127 S CA -0.559 57.703 58.200 0.102 0.000 1.041 127 S CB 0.608 63.923 63.200 0.193 0.000 0.987 127 S HN 0.306 nan 8.310 nan 0.000 0.512 128 R N 1.796 122.380 120.500 0.141 0.000 2.698 128 R HA 0.120 4.460 4.340 0.000 0.000 0.266 128 R C 0.567 177.039 176.300 0.286 0.000 1.026 128 R CA -0.012 56.192 56.100 0.173 0.000 1.102 128 R CB 0.277 30.660 30.300 0.138 0.000 0.978 128 R HN 0.564 nan 8.270 nan 0.000 0.436 129 R N 2.619 123.245 120.500 0.211 0.000 2.491 129 R HA 0.185 4.525 4.340 0.000 0.000 0.283 129 R C -0.906 175.571 176.300 0.296 0.000 1.072 129 R CA 0.168 56.379 56.100 0.184 0.000 1.048 129 R CB 0.322 30.679 30.300 0.095 0.000 0.983 129 R HN 0.553 nan 8.270 nan 0.000 0.450 130 F N 0.359 120.443 119.950 0.222 0.000 2.807 130 F HA 0.682 5.209 4.527 0.000 0.000 0.316 130 F C -2.101 173.894 175.800 0.325 0.000 1.162 130 F CA -1.156 56.964 58.000 0.200 0.000 0.910 130 F CB 1.013 40.090 39.000 0.128 0.000 1.314 130 F HN 0.532 nan 8.300 nan 0.000 0.454 131 A N 2.262 125.372 122.820 0.484 0.000 2.398 131 A HA 0.829 5.149 4.320 0.000 0.000 0.301 131 A C -1.854 175.984 177.584 0.423 0.000 1.041 131 A CA -0.762 51.529 52.037 0.424 0.000 0.711 131 A CB 1.324 20.578 19.000 0.423 0.000 1.240 131 A HN 0.853 nan 8.150 nan 0.000 0.420 132 L N 1.990 123.449 121.223 0.393 0.000 2.342 132 L HA 0.626 4.966 4.340 0.000 0.000 0.271 132 L C -0.849 176.127 176.870 0.177 0.000 1.008 132 L CA -0.996 53.996 54.840 0.255 0.000 0.818 132 L CB 1.866 44.066 42.059 0.235 0.000 1.296 132 L HN 0.653 nan 8.230 nan 0.000 0.427 133 L N 3.390 124.688 121.223 0.125 0.000 2.287 133 L HA 0.626 4.966 4.340 0.000 0.000 0.287 133 L C -0.801 176.108 176.870 0.064 0.000 1.022 133 L CA -0.185 54.708 54.840 0.088 0.000 0.814 133 L CB 1.602 43.704 42.059 0.071 0.000 1.217 133 L HN 0.291 nan 8.230 nan 0.000 0.420 134 V N 3.972 123.917 119.914 0.051 0.000 2.483 134 V HA 0.457 4.577 4.120 0.000 0.000 0.297 134 V C -1.092 175.008 176.094 0.010 0.000 1.027 134 V CA -0.638 61.682 62.300 0.033 0.000 0.855 134 V CB 1.656 33.504 31.823 0.042 0.000 0.995 134 V HN 0.695 nan 8.190 nan 0.000 0.424 135 D N 3.861 124.261 120.400 0.000 0.000 2.440 135 D HA 0.315 4.955 4.640 0.000 0.000 0.239 135 D C 0.015 176.300 176.300 -0.024 0.000 1.084 135 D CA -0.129 53.865 54.000 -0.011 0.000 0.843 135 D CB 1.209 42.006 40.800 -0.006 0.000 1.097 135 D HN 0.680 nan 8.370 nan 0.000 0.531 136 D N 4.700 125.077 120.400 -0.038 0.000 2.802 136 D HA -0.241 4.399 4.640 0.000 0.000 0.229 136 D C 0.834 177.089 176.300 -0.076 0.000 1.203 136 D CA 1.209 55.173 54.000 -0.059 0.000 0.712 136 D CB -0.951 39.822 40.800 -0.045 0.000 0.973 136 D HN 0.695 nan 8.370 nan 0.000 0.407 137 L N -3.426 117.742 121.223 -0.092 0.000 5.174 137 L HA -0.330 4.010 4.340 0.000 0.000 0.420 137 L C 0.809 177.657 176.870 -0.037 0.000 0.973 137 L CA 1.410 56.187 54.840 -0.105 0.000 1.381 137 L CB -1.379 40.561 42.059 -0.198 0.000 1.819 137 L HN 0.276 nan 8.230 nan 0.000 0.645 138 K N 1.434 121.820 120.400 -0.023 0.000 2.234 138 K HA 0.548 4.868 4.320 0.000 0.000 0.277 138 K C -0.198 176.405 176.600 0.006 0.000 1.038 138 K CA -0.316 55.968 56.287 -0.005 0.000 0.888 138 K CB 1.372 33.868 32.500 -0.006 0.000 1.091 138 K HN -0.014 nan 8.250 nan 0.000 0.467 139 V N 6.735 126.656 119.914 0.013 0.000 2.446 139 V HA 0.030 4.150 4.120 0.000 0.000 0.276 139 V C 0.918 177.024 176.094 0.019 0.000 1.030 139 V CA 0.121 62.434 62.300 0.021 0.000 1.033 139 V CB 0.742 32.575 31.823 0.016 0.000 0.993 139 V HN 0.724 nan 8.190 nan 0.000 0.477 140 K N 3.438 123.853 120.400 0.025 0.000 2.308 140 K HA 0.420 4.740 4.320 0.000 0.000 0.197 140 K C 0.506 177.122 176.600 0.028 0.000 1.049 140 K CA 0.700 57.000 56.287 0.022 0.000 0.991 140 K CB 0.787 33.299 32.500 0.020 0.000 0.836 140 K HN 0.693 nan 8.250 nan 0.000 0.500 141 A N 0.508 123.354 122.820 0.042 0.000 2.520 141 A HA 0.749 5.069 4.320 0.000 0.000 0.298 141 A C -1.569 176.056 177.584 0.068 0.000 1.051 141 A CA -0.497 51.570 52.037 0.050 0.000 0.690 141 A CB 1.829 20.863 19.000 0.056 0.000 1.281 141 A HN 0.042 nan 8.150 nan 0.000 0.402 142 A N 2.519 125.376 122.820 0.061 0.000 2.522 142 A HA 0.652 4.973 4.320 0.000 0.000 0.285 142 A C -1.196 176.434 177.584 0.078 0.000 1.198 142 A CA -0.634 51.445 52.037 0.069 0.000 0.742 142 A CB 0.503 19.518 19.000 0.024 0.000 1.176 142 A HN 0.597 nan 8.150 nan 0.000 0.444 143 N N 2.603 121.382 118.700 0.132 0.000 2.707 143 N HA 0.430 5.170 4.740 0.000 0.000 0.235 143 N C -1.095 174.516 175.510 0.169 0.000 1.028 143 N CA 0.074 53.196 53.050 0.120 0.000 0.906 143 N CB 1.067 39.619 38.487 0.109 0.000 1.131 143 N HN 0.592 nan 8.380 nan 0.000 0.509 144 I N 1.214 121.857 120.570 0.120 0.000 2.389 144 I HA 0.192 4.362 4.170 0.000 0.000 0.288 144 I C 0.387 176.562 176.117 0.097 0.000 0.999 144 I CA -0.780 60.604 61.300 0.140 0.000 1.129 144 I CB 1.575 39.612 38.000 0.061 0.000 1.288 144 I HN 0.044 nan 8.210 nan 0.000 0.444 145 E N 3.825 124.097 120.200 0.120 0.000 2.374 145 E HA 0.159 4.509 4.350 0.000 0.000 0.260 145 E C 1.008 177.647 176.600 0.065 0.000 1.101 145 E CA -0.062 56.386 56.400 0.079 0.000 0.907 145 E CB 1.194 30.946 29.700 0.088 0.000 1.014 145 E HN 0.802 nan 8.360 nan 0.000 0.427 146 G N 1.304 110.132 108.800 0.046 0.000 2.421 146 G HA2 -0.125 3.835 3.960 0.000 0.000 0.216 146 G HA3 -0.125 3.835 3.960 0.000 0.000 0.216 146 G C 0.795 175.720 174.900 0.042 0.000 1.171 146 G CA 1.123 46.244 45.100 0.036 0.000 0.775 146 G HN 0.544 nan 8.290 nan 0.000 0.543 147 G N -1.407 107.425 108.800 0.052 0.000 3.382 147 G HA2 0.427 4.388 3.960 0.000 0.000 0.183 147 G HA3 0.427 4.388 3.960 0.000 0.000 0.183 147 G C 0.896 175.840 174.900 0.074 0.000 1.246 147 G CA 0.635 45.769 45.100 0.056 0.000 0.828 147 G HN 0.562 nan 8.290 nan 0.000 0.728 148 G N 0.608 109.450 108.800 0.070 0.000 3.233 148 G HA2 0.330 4.290 3.960 0.000 0.000 0.234 148 G HA3 0.330 4.290 3.960 0.000 0.000 0.234 148 G C 0.616 175.570 174.900 0.090 0.000 1.137 148 G CA 0.429 45.576 45.100 0.080 0.000 0.763 148 G HN 0.593 nan 8.290 nan 0.000 0.549 149 E N -0.060 120.192 120.200 0.088 0.000 2.435 149 E HA 0.098 4.448 4.350 0.000 0.000 0.256 149 E C -1.323 175.380 176.600 0.173 0.000 1.245 149 E CA -0.325 56.140 56.400 0.109 0.000 0.989 149 E CB 0.743 30.487 29.700 0.074 0.000 0.983 149 E HN -0.021 nan 8.360 nan 0.000 0.480 150 F N 0.998 120.935 119.950 -0.021 0.000 2.691 150 F HA 0.243 4.770 4.527 0.000 0.000 0.371 150 F C 0.232 176.016 175.800 -0.027 0.000 1.159 150 F CA -0.158 57.813 58.000 -0.048 0.000 1.174 150 F CB 0.883 39.862 39.000 -0.036 0.000 1.419 150 F HN 0.585 nan 8.300 nan 0.000 0.514 151 T N -0.438 113.957 114.554 -0.266 0.000 3.048 151 T HA 0.151 4.501 4.350 0.000 0.000 0.254 151 T C 0.816 175.366 174.700 -0.250 0.000 0.942 151 T CA 0.879 62.842 62.100 -0.228 0.000 0.931 151 T CB -0.010 68.805 68.868 -0.088 0.000 1.220 151 T HN 0.456 nan 8.240 nan 0.000 0.503 152 V N 0.082 119.869 119.914 -0.211 0.000 3.398 152 V HA 0.508 4.628 4.120 0.000 0.000 0.298 152 V C 1.466 177.503 176.094 -0.095 0.000 1.496 152 V CA 0.490 62.711 62.300 -0.132 0.000 1.044 152 V CB 0.253 32.048 31.823 -0.047 0.000 0.880 152 V HN 0.501 nan 8.190 nan 0.000 0.443 153 S N 0.781 116.405 115.700 -0.128 0.000 2.568 153 S HA 0.288 4.759 4.470 0.000 0.000 0.232 153 S C 0.904 175.638 174.600 0.223 0.000 0.975 153 S CA 0.302 58.550 58.200 0.079 0.000 0.949 153 S CB -0.385 62.884 63.200 0.115 0.000 0.829 153 S HN 0.929 nan 8.310 nan 0.000 0.479 154 S N 1.048 116.719 115.700 -0.049 0.000 2.600 154 S HA 0.666 5.136 4.470 0.000 0.000 0.265 154 S C 1.501 175.946 174.600 -0.259 0.000 1.325 154 S CA -0.250 57.941 58.200 -0.014 0.000 1.002 154 S CB 0.868 63.944 63.200 -0.207 0.000 0.921 154 S HN 0.500 nan 8.310 nan 0.000 0.554 155 A N 1.141 123.463 122.820 -0.830 0.000 1.940 155 A HA -0.101 4.219 4.320 0.000 0.000 0.219 155 A C 2.016 179.344 177.584 -0.426 0.000 1.176 155 A CA 1.909 53.272 52.037 -1.124 0.000 0.631 155 A CB -1.230 16.886 19.000 -1.473 0.000 0.814 155 A HN 0.918 nan 8.150 nan 0.000 0.446 156 E N 0.264 120.283 120.200 -0.302 0.000 2.077 156 E HA -0.152 4.198 4.350 0.000 0.000 0.193 156 E C 1.366 177.889 176.600 -0.128 0.000 0.989 156 E CA 1.411 57.705 56.400 -0.176 0.000 0.800 156 E CB -0.192 29.424 29.700 -0.139 0.000 0.746 156 E HN 0.536 nan 8.360 nan 0.000 0.452 157 D N -0.455 119.870 120.400 -0.125 0.000 2.317 157 D HA -0.036 4.604 4.640 0.000 0.000 0.211 157 D C 1.522 177.805 176.300 -0.029 0.000 0.966 157 D CA 0.397 54.353 54.000 -0.074 0.000 0.876 157 D CB 0.158 40.910 40.800 -0.079 0.000 0.927 157 D HN 0.133 nan 8.370 nan 0.000 0.519 158 I N 0.361 120.922 120.570 -0.016 0.000 2.400 158 I HA -0.128 4.042 4.170 0.000 0.000 0.248 158 I C 2.234 178.352 176.117 0.002 0.000 1.109 158 I CA 0.409 61.729 61.300 0.032 0.000 1.425 158 I CB -0.621 37.444 38.000 0.109 0.000 1.094 158 I HN 0.053 nan 8.210 nan 0.000 0.425 159 L N 2.192 123.393 121.223 -0.037 0.000 2.079 159 L HA -0.216 4.125 4.340 0.000 0.000 0.210 159 L C 2.536 179.388 176.870 -0.030 0.000 1.081 159 L CA 1.964 56.781 54.840 -0.038 0.000 0.752 159 L CB -0.767 41.250 42.059 -0.070 0.000 0.896 159 L HN 0.310 nan 8.230 nan 0.000 0.433 160 K N -2.057 118.323 120.400 -0.034 0.000 2.288 160 K HA -0.077 4.243 4.320 0.000 0.000 0.201 160 K C 0.617 177.206 176.600 -0.018 0.000 1.048 160 K CA 1.433 57.703 56.287 -0.029 0.000 0.956 160 K CB -0.253 32.226 32.500 -0.035 0.000 0.746 160 K HN 0.328 nan 8.250 nan 0.000 0.461 161 D N 0.979 121.372 120.400 -0.011 0.000 2.395 161 D HA 0.168 4.808 4.640 0.000 0.000 0.213 161 D C 0.533 176.833 176.300 -0.000 0.000 1.110 161 D CA -0.038 53.959 54.000 -0.004 0.000 0.835 161 D CB 0.379 41.180 40.800 0.002 0.000 0.965 161 D HN 0.171 nan 8.370 nan 0.000 0.505 162 L N 0.000 121.222 121.223 -0.002 0.000 2.949 162 L HA 0.000 4.340 4.340 0.000 0.000 0.249 162 L CA 0.000 54.840 54.840 -0.001 0.000 0.813 162 L CB 0.000 42.058 42.059 -0.001 0.000 0.961 162 L HN 0.000 nan 8.230 nan 0.000 0.502