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 3kuv_1_A DATA FIRST_RESID 6 DATA SEQUENCE RVGERFTHDF VVPPHKTVRH LYPESPEFAE FPEVFASGFM VGLMEWACVR DATA SEQUENCE AMAPYLEPGE GSLGTAICVT HTAATPPGLT VTVTAELRSV EGRRLSWRVS DATA SEQUENCE AHDGVDEIGS GTHERAVIHL EKFNAKVRQK TP VARS RESID RESNAME ATOMNAME SS_SHIFT SHIFT RC_SHIFT HM_SHIFT EF_SHIFT SIGMA FORMAT %4d %4s %4s %9.3f %9.3f %9.3f %9.3f %9.3f %9.3f 6 R HA 0.000 nan 4.340 nan 0.000 0.208 6 R C 0.000 176.281 176.300 -0.032 0.000 0.893 6 R CA 0.000 56.095 56.100 -0.009 0.000 0.921 6 R CB 0.000 30.303 30.300 0.006 0.000 0.687 7 V N 2.122 121.998 119.914 -0.064 0.000 2.625 7 V HA 0.345 4.417 4.120 -0.080 0.000 0.305 7 V C 2.027 178.101 176.094 -0.033 0.000 1.055 7 V CA 2.452 64.706 62.300 -0.076 0.000 1.209 7 V CB 0.594 32.365 31.823 -0.086 0.000 0.877 7 V HN 2.398 nan 8.190 nan 0.000 0.489 8 G N 3.481 112.269 108.800 -0.021 0.000 2.217 8 G HA2 -0.207 3.705 3.960 -0.080 0.000 0.246 8 G HA3 -0.207 3.705 3.960 -0.080 0.000 0.246 8 G C 0.101 175.023 174.900 0.037 0.000 0.990 8 G CA 0.154 45.260 45.100 0.010 0.000 0.627 8 G HN 0.667 nan 8.290 nan 0.000 0.522 9 E N 0.665 120.892 120.200 0.045 0.000 2.373 9 E HA 0.471 4.773 4.350 -0.080 0.000 0.267 9 E C 0.532 177.209 176.600 0.128 0.000 1.032 9 E CA -0.096 56.350 56.400 0.077 0.000 0.889 9 E CB 0.514 30.262 29.700 0.080 0.000 0.984 9 E HN 0.380 nan 8.360 nan 0.000 0.425 10 R N 1.713 122.290 120.500 0.128 0.000 2.532 10 R HA 0.440 4.732 4.340 -0.080 0.000 0.295 10 R C -1.022 175.401 176.300 0.205 0.000 0.968 10 R CA -0.609 55.583 56.100 0.155 0.000 0.916 10 R CB 1.054 31.406 30.300 0.086 0.000 1.124 10 R HN 0.382 nan 8.270 nan 0.000 0.463 11 F N 1.400 121.390 119.950 0.067 0.000 2.540 11 F HA 0.482 4.960 4.527 -0.081 0.000 0.317 11 F C -0.575 175.230 175.800 0.008 0.000 1.104 11 F CA -0.342 57.678 58.000 0.034 0.000 0.913 11 F CB 2.005 41.023 39.000 0.029 0.000 1.170 11 F HN 0.556 nan 8.300 nan 0.000 0.450 12 T N 1.828 115.936 114.554 -0.742 0.000 2.887 12 T HA 0.529 4.831 4.350 -0.080 0.000 0.288 12 T C -1.702 172.650 174.700 -0.580 0.000 1.021 12 T CA -0.556 61.277 62.100 -0.446 0.000 1.000 12 T CB 1.507 70.217 68.868 -0.263 0.000 1.034 12 T HN 0.879 nan 8.240 nan 0.000 0.467 13 H N 0.768 119.637 119.070 -0.335 0.000 2.877 13 H HA 0.495 5.003 4.556 -0.080 0.000 0.347 13 H C -1.530 173.686 175.328 -0.186 0.000 1.042 13 H CA -0.578 55.303 56.048 -0.278 0.000 1.276 13 H CB 1.410 31.063 29.762 -0.181 0.000 1.681 13 H HN 0.660 nan 8.280 nan 0.000 0.521 14 D N 4.491 124.601 120.400 -0.483 0.000 2.185 14 D HA 0.257 4.849 4.640 -0.080 0.000 0.247 14 D C -1.090 175.057 176.300 -0.254 0.000 1.027 14 D CA -0.234 53.600 54.000 -0.277 0.000 0.861 14 D CB 2.190 42.864 40.800 -0.211 0.000 1.202 14 D HN 0.338 nan 8.370 nan 0.000 0.453 15 F N 1.636 121.421 119.950 -0.276 0.000 2.653 15 F HA 0.211 4.690 4.527 -0.080 0.000 0.327 15 F C -1.266 174.411 175.800 -0.204 0.000 1.195 15 F CA -0.735 57.130 58.000 -0.227 0.000 0.993 15 F CB 1.134 40.052 39.000 -0.137 0.000 1.259 15 F HN 0.037 nan 8.300 nan 0.000 0.478 16 V N 6.503 126.010 119.914 -0.678 0.000 2.521 16 V HA 0.140 4.211 4.120 -0.080 0.000 0.286 16 V C 0.057 175.596 176.094 -0.924 0.000 1.034 16 V CA -0.434 61.502 62.300 -0.606 0.000 1.045 16 V CB 0.938 32.507 31.823 -0.423 0.000 0.974 16 V HN 0.529 nan 8.190 nan 0.000 0.480 17 V N 9.559 129.110 119.914 -0.605 0.000 2.446 17 V HA 0.185 4.257 4.120 -0.080 0.000 0.276 17 V C -1.520 174.320 176.094 -0.424 0.000 1.030 17 V CA -0.909 61.067 62.300 -0.540 0.000 1.033 17 V CB 0.810 32.350 31.823 -0.471 0.000 0.993 17 V HN 0.788 nan 8.190 nan 0.000 0.477 18 P HA 0.371 nan 4.420 nan 0.000 0.281 18 P C -2.439 174.641 177.300 -0.367 0.000 1.281 18 P CA -2.169 60.684 63.100 -0.411 0.000 0.811 18 P CB 0.869 32.223 31.700 -0.578 0.000 1.154 19 P HA -0.106 nan 4.420 nan 0.000 0.225 19 P C 0.759 177.874 177.300 -0.309 0.000 1.148 19 P CA 1.579 64.589 63.100 -0.151 0.000 0.779 19 P CB -0.630 31.050 31.700 -0.035 0.000 0.780 20 H N -3.302 115.518 119.070 -0.418 0.000 2.517 20 H HA 0.301 4.808 4.556 -0.081 0.000 0.282 20 H C 0.793 175.817 175.328 -0.505 0.000 1.023 20 H CA -0.067 55.453 56.048 -0.879 0.000 1.169 20 H CB -0.131 29.336 29.762 -0.493 0.000 1.454 20 H HN -0.166 nan 8.280 nan 0.000 0.556 21 K N 1.534 121.646 120.400 -0.480 0.000 2.576 21 K HA 0.124 4.396 4.320 -0.080 0.000 0.209 21 K C 0.187 176.898 176.600 0.185 0.000 1.049 21 K CA 0.180 56.191 56.287 -0.460 0.000 1.140 21 K CB 0.521 32.837 32.500 -0.307 0.000 0.871 21 K HN 0.558 nan 8.250 nan 0.000 0.479 22 T N -3.481 111.250 114.554 0.295 0.000 2.862 22 T HA 0.225 4.527 4.350 -0.080 0.000 0.276 22 T C 1.733 176.708 174.700 0.459 0.000 0.974 22 T CA -0.750 61.592 62.100 0.403 0.000 0.966 22 T CB 1.223 70.298 68.868 0.345 0.000 1.072 22 T HN -0.198 nan 8.240 nan 0.000 0.538 23 V N 1.920 122.004 119.914 0.282 0.000 2.278 23 V HA -0.269 3.803 4.120 -0.080 0.000 0.251 23 V C 3.027 179.196 176.094 0.126 0.000 1.062 23 V CA 2.630 64.964 62.300 0.056 0.000 1.038 23 V CB -1.182 30.559 31.823 -0.137 0.000 0.646 23 V HN 0.976 nan 8.190 nan 0.000 0.447 24 R N -0.542 120.085 120.500 0.212 0.000 2.193 24 R HA -0.166 4.126 4.340 -0.080 0.000 0.229 24 R C 1.941 178.293 176.300 0.087 0.000 1.110 24 R CA 1.879 58.081 56.100 0.169 0.000 0.988 24 R CB -0.675 29.683 30.300 0.097 0.000 0.871 24 R HN 0.605 nan 8.270 nan 0.000 0.458 25 H N -0.110 119.128 119.070 0.280 0.000 2.544 25 H HA 0.052 4.561 4.556 -0.078 0.000 0.269 25 H C 1.799 177.319 175.328 0.319 0.000 0.970 25 H CA 0.630 56.861 56.048 0.305 0.000 1.219 25 H CB 0.399 30.367 29.762 0.344 0.000 1.421 25 H HN 0.171 nan 8.280 nan 0.000 0.555 26 L N -0.017 121.406 121.223 0.332 0.000 2.072 26 L HA -0.107 4.185 4.340 -0.080 0.000 0.205 26 L C -0.046 176.674 176.870 -0.250 0.000 1.079 26 L CA 1.564 56.336 54.840 -0.115 0.000 0.752 26 L CB 0.069 41.928 42.059 -0.334 0.000 0.906 26 L HN 0.034 nan 8.230 nan 0.000 0.436 27 Y N -1.114 119.288 120.300 0.170 0.000 2.592 27 Y HA 0.324 4.841 4.550 -0.055 0.000 0.354 27 Y C -1.851 174.117 175.900 0.112 0.000 1.063 27 Y CA -1.984 56.192 58.100 0.127 0.000 1.205 27 Y CB 0.562 39.078 38.460 0.094 0.000 1.106 27 Y HN 0.044 nan 8.280 nan 0.000 0.649 28 P HA -0.137 nan 4.420 nan 0.000 0.221 28 P C 0.725 178.082 177.300 0.095 0.000 1.145 28 P CA 1.335 64.491 63.100 0.093 0.000 0.795 28 P CB 0.447 32.175 31.700 0.045 0.000 0.775 29 E N -0.943 119.328 120.200 0.119 0.000 2.478 29 E HA -0.017 4.285 4.350 -0.080 0.000 0.198 29 E C 0.616 177.235 176.600 0.032 0.000 1.046 29 E CA 0.394 56.842 56.400 0.080 0.000 0.870 29 E CB -0.429 29.337 29.700 0.109 0.000 0.818 29 E HN 0.044 nan 8.360 nan 0.000 0.527 30 S N 0.928 116.645 115.700 0.028 0.000 2.423 30 S HA 0.193 4.615 4.470 -0.080 0.000 0.317 30 S C -1.895 172.683 174.600 -0.036 0.000 1.065 30 S CA -1.940 56.195 58.200 -0.109 0.000 1.111 30 S CB 0.642 63.620 63.200 -0.369 0.000 0.968 30 S HN -0.157 nan 8.310 nan 0.000 0.474 31 P HA -0.054 nan 4.420 nan 0.000 0.218 31 P C 0.824 178.137 177.300 0.021 0.000 1.149 31 P CA 0.957 64.061 63.100 0.006 0.000 0.817 31 P CB 0.146 31.842 31.700 -0.006 0.000 0.785 32 E N -1.484 118.685 120.200 -0.051 0.000 2.267 32 E HA -0.130 4.172 4.350 -0.080 0.000 0.197 32 E C 1.173 177.876 176.600 0.171 0.000 0.998 32 E CA 0.996 57.385 56.400 -0.018 0.000 0.830 32 E CB -0.642 28.970 29.700 -0.147 0.000 0.751 32 E HN 0.278 nan 8.360 nan 0.000 0.491 33 F N -0.820 119.147 119.950 0.029 0.000 2.721 33 F HA 0.434 4.939 4.527 -0.036 0.000 0.301 33 F C 1.913 177.789 175.800 0.128 0.000 1.096 33 F CA -0.389 57.646 58.000 0.058 0.000 1.308 33 F CB -0.752 38.264 39.000 0.027 0.000 1.086 33 F HN -0.023 nan 8.300 nan 0.000 0.587 34 A N 0.145 123.124 122.820 0.266 0.000 1.903 34 A HA -0.206 4.066 4.320 -0.080 0.000 0.219 34 A C 1.975 179.658 177.584 0.164 0.000 1.191 34 A CA 2.003 54.145 52.037 0.175 0.000 0.638 34 A CB -0.396 18.670 19.000 0.110 0.000 0.823 34 A HN 0.187 nan 8.150 nan 0.000 0.451 35 E N -1.802 118.505 120.200 0.177 0.000 2.476 35 E HA 0.212 4.514 4.350 -0.080 0.000 0.196 35 E C -0.339 176.346 176.600 0.141 0.000 1.029 35 E CA -0.529 55.949 56.400 0.129 0.000 0.896 35 E CB -0.109 29.646 29.700 0.093 0.000 1.012 35 E HN 0.576 nan 8.360 nan 0.000 0.475 36 F N 2.352 122.342 119.950 0.068 0.000 2.553 36 F HA 0.096 4.578 4.527 -0.076 0.000 0.356 36 F C -1.688 174.132 175.800 0.034 0.000 1.142 36 F CA -1.653 56.371 58.000 0.040 0.000 1.322 36 F CB 0.487 39.489 39.000 0.003 0.000 1.126 36 F HN -0.142 nan 8.300 nan 0.000 0.599 37 P HA -0.087 nan 4.420 nan 0.000 0.266 37 P C -1.068 176.246 177.300 0.024 0.000 1.186 37 P CA 0.369 63.277 63.100 -0.320 0.000 0.767 37 P CB 0.387 31.766 31.700 -0.536 0.000 0.820 38 E N 1.972 122.206 120.200 0.055 0.000 1.856 38 E HA 0.171 4.473 4.350 -0.080 0.000 0.263 38 E C -0.172 176.516 176.600 0.147 0.000 1.137 38 E CA -0.029 56.454 56.400 0.139 0.000 1.007 38 E CB -0.052 29.710 29.700 0.104 0.000 1.117 38 E HN 0.192 nan 8.360 nan 0.000 0.438 39 V N -0.735 119.312 119.914 0.221 0.000 2.914 39 V HA 0.467 4.539 4.120 -0.080 0.000 0.314 39 V C -0.072 176.219 176.094 0.328 0.000 1.084 39 V CA -1.361 61.080 62.300 0.235 0.000 0.963 39 V CB 1.586 33.535 31.823 0.210 0.000 1.025 39 V HN 0.226 nan 8.190 nan 0.000 0.432 40 F N 3.346 123.394 119.950 0.163 0.000 2.602 40 F HA 0.533 5.014 4.527 -0.077 0.000 0.385 40 F C 0.865 176.832 175.800 0.278 0.000 1.063 40 F CA 0.147 58.274 58.000 0.211 0.000 1.233 40 F CB -0.057 39.060 39.000 0.194 0.000 1.067 40 F HN 1.012 nan 8.300 nan 0.000 0.564 41 A N 4.898 127.792 122.820 0.123 0.000 2.425 41 A HA 0.328 4.599 4.320 -0.080 0.000 0.249 41 A C 1.240 178.718 177.584 -0.177 0.000 1.084 41 A CA 0.228 52.255 52.037 -0.016 0.000 0.781 41 A CB 0.150 19.144 19.000 -0.010 0.000 1.019 41 A HN 0.924 nan 8.150 nan 0.000 0.490 42 S N 2.245 117.918 115.700 -0.045 0.000 2.374 42 S HA -0.176 4.246 4.470 -0.080 0.000 0.227 42 S C 2.054 176.521 174.600 -0.222 0.000 1.037 42 S CA 1.881 60.042 58.200 -0.066 0.000 1.024 42 S CB -0.417 62.836 63.200 0.088 0.000 0.861 42 S HN 1.067 nan 8.310 nan 0.000 0.456 43 G N 0.194 108.853 108.800 -0.234 0.000 2.422 43 G HA2 -0.112 3.800 3.960 -0.080 0.000 0.218 43 G HA3 -0.112 3.800 3.960 -0.080 0.000 0.218 43 G C 1.023 175.735 174.900 -0.313 0.000 1.140 43 G CA 0.399 45.339 45.100 -0.267 0.000 0.775 43 G HN 0.468 nan 8.290 nan 0.000 0.545 44 F N 0.022 119.785 119.950 -0.312 0.000 2.293 44 F HA 0.241 4.724 4.527 -0.074 0.000 0.297 44 F C 2.609 178.097 175.800 -0.520 0.000 1.089 44 F CA 0.725 58.507 58.000 -0.364 0.000 1.377 44 F CB -0.275 38.514 39.000 -0.351 0.000 1.051 44 F HN 0.089 nan 8.300 nan 0.000 0.511 45 M N -0.430 118.792 119.600 -0.631 0.000 2.117 45 M HA -0.178 4.254 4.480 -0.080 0.000 0.262 45 M C 2.005 178.206 176.300 -0.165 0.000 1.065 45 M CA 1.582 56.658 55.300 -0.373 0.000 1.114 45 M CB -0.257 32.055 32.600 -0.480 0.000 1.361 45 M HN -0.013 nan 8.290 nan 0.000 0.408 46 V N 0.581 120.375 119.914 -0.199 0.000 2.287 46 V HA -0.237 3.835 4.120 -0.080 0.000 0.248 46 V C 2.605 178.612 176.094 -0.147 0.000 1.053 46 V CA 2.213 64.413 62.300 -0.166 0.000 1.027 46 V CB -1.698 30.035 31.823 -0.151 0.000 0.646 46 V HN 0.748 nan 8.190 nan 0.000 0.447 47 G N -0.658 108.088 108.800 -0.091 0.000 2.422 47 G HA2 -0.222 3.690 3.960 -0.080 0.000 0.218 47 G HA3 -0.222 3.690 3.960 -0.080 0.000 0.218 47 G C 1.561 176.476 174.900 0.025 0.000 1.140 47 G CA 0.954 46.027 45.100 -0.044 0.000 0.775 47 G HN 0.446 nan 8.290 nan 0.000 0.545 48 L N 0.187 121.451 121.223 0.067 0.000 2.093 48 L HA 0.193 4.485 4.340 -0.080 0.000 0.208 48 L C 2.805 179.663 176.870 -0.020 0.000 1.085 48 L CA 1.404 56.314 54.840 0.116 0.000 0.755 48 L CB -0.270 41.889 42.059 0.166 0.000 0.904 48 L HN 0.211 nan 8.230 nan 0.000 0.435 49 M N -1.034 118.525 119.600 -0.068 0.000 2.132 49 M HA -0.197 4.235 4.480 -0.080 0.000 0.263 49 M C 2.082 178.235 176.300 -0.246 0.000 1.065 49 M CA 1.805 57.021 55.300 -0.141 0.000 1.122 49 M CB -0.352 32.162 32.600 -0.142 0.000 1.365 49 M HN 0.257 nan 8.290 nan 0.000 0.411 50 E N -0.655 119.364 120.200 -0.302 0.000 2.072 50 E HA -0.228 4.074 4.350 -0.080 0.000 0.191 50 E C 1.726 178.240 176.600 -0.144 0.000 0.985 50 E CA 1.046 57.227 56.400 -0.365 0.000 0.801 50 E CB -0.251 29.210 29.700 -0.397 0.000 0.750 50 E HN 0.558 nan 8.360 nan 0.000 0.452 51 W N 1.946 123.057 121.300 -0.315 0.000 2.338 51 W HA -0.176 4.436 4.660 -0.079 0.000 0.304 51 W C 2.308 178.551 176.519 -0.459 0.000 1.212 51 W CA 1.740 58.883 57.345 -0.336 0.000 1.264 51 W CB -0.758 28.507 29.460 -0.326 0.000 1.142 51 W HN 0.033 nan 8.180 nan 0.000 0.512 52 A N -0.433 122.110 122.820 -0.462 0.000 1.908 52 A HA -0.252 4.020 4.320 -0.080 0.000 0.218 52 A C 2.181 179.484 177.584 -0.468 0.000 1.181 52 A CA 2.157 53.918 52.037 -0.460 0.000 0.627 52 A CB -1.431 17.424 19.000 -0.241 0.000 0.818 52 A HN 0.340 nan 8.150 nan 0.000 0.445 53 C N -1.517 117.437 119.300 -0.577 0.000 2.457 53 C HA 0.011 4.423 4.460 -0.080 0.000 0.278 53 C C 2.714 177.268 174.990 -0.728 0.000 1.309 53 C CA 0.739 59.116 59.018 -1.069 0.000 1.735 53 C CB -1.142 25.803 27.740 -1.326 0.000 1.992 53 C HN 0.454 nan 8.230 nan 0.000 0.493 54 V N 1.015 120.713 119.914 -0.359 0.000 2.343 54 V HA -0.227 3.845 4.120 -0.080 0.000 0.247 54 V C 2.616 178.605 176.094 -0.176 0.000 1.051 54 V CA 1.866 64.068 62.300 -0.163 0.000 1.036 54 V CB -0.613 31.198 31.823 -0.021 0.000 0.654 54 V HN 0.509 nan 8.190 nan 0.000 0.451 55 R N -0.132 120.219 120.500 -0.249 0.000 2.092 55 R HA -0.077 4.214 4.340 -0.080 0.000 0.231 55 R C 2.390 178.322 176.300 -0.614 0.000 1.119 55 R CA 1.361 57.268 56.100 -0.320 0.000 0.970 55 R CB -0.519 29.592 30.300 -0.315 0.000 0.864 55 R HN 0.537 nan 8.270 nan 0.000 0.440 56 A N 1.614 123.904 122.820 -0.883 0.000 1.969 56 A HA -0.143 4.129 4.320 -0.080 0.000 0.218 56 A C 2.078 179.563 177.584 -0.164 0.000 1.169 56 A CA 1.436 53.041 52.037 -0.721 0.000 0.635 56 A CB -0.384 18.291 19.000 -0.542 0.000 0.810 56 A HN 0.421 nan 8.150 nan 0.000 0.445 57 M N -2.396 117.176 119.600 -0.046 0.000 2.428 57 M HA 0.525 4.957 4.480 -0.080 0.000 0.239 57 M C 1.608 177.974 176.300 0.110 0.000 1.121 57 M CA 0.765 56.147 55.300 0.135 0.000 1.019 57 M CB 0.056 32.833 32.600 0.296 0.000 1.485 57 M HN 0.137 nan 8.290 nan 0.000 0.484 58 A N 1.952 124.786 122.820 0.023 0.000 1.972 58 A HA 0.019 4.291 4.320 -0.080 0.000 0.219 58 A C -0.275 177.355 177.584 0.077 0.000 1.169 58 A CA 1.146 53.212 52.037 0.047 0.000 0.635 58 A CB -1.758 17.253 19.000 0.017 0.000 0.810 58 A HN 0.460 nan 8.150 nan 0.000 0.446 59 P HA -0.147 nan 4.420 nan 0.000 0.222 59 P C 1.101 178.479 177.300 0.130 0.000 1.147 59 P CA 0.838 63.994 63.100 0.093 0.000 0.790 59 P CB -0.120 31.636 31.700 0.093 0.000 0.780 60 Y N -0.111 120.201 120.300 0.020 0.000 2.439 60 Y HA 0.038 4.540 4.550 -0.080 0.000 0.292 60 Y C 0.832 176.740 175.900 0.012 0.000 1.130 60 Y CA 0.357 58.468 58.100 0.017 0.000 1.254 60 Y CB -0.498 37.977 38.460 0.025 0.000 1.000 60 Y HN -0.194 nan 8.280 nan 0.000 0.554 61 L N 1.797 123.062 121.223 0.071 0.000 2.416 61 L HA 0.097 4.389 4.340 -0.080 0.000 0.272 61 L C 0.315 177.152 176.870 -0.056 0.000 1.161 61 L CA -0.210 54.629 54.840 -0.002 0.000 0.845 61 L CB 0.399 42.478 42.059 0.034 0.000 1.119 61 L HN 0.056 nan 8.230 nan 0.000 0.464 62 E N 3.027 123.182 120.200 -0.075 0.000 2.280 62 E HA 0.366 4.668 4.350 -0.080 0.000 0.264 62 E C -2.260 174.315 176.600 -0.041 0.000 1.064 62 E CA -2.122 54.241 56.400 -0.062 0.000 0.900 62 E CB 0.602 30.263 29.700 -0.065 0.000 1.123 62 E HN 0.274 nan 8.360 nan 0.000 0.418 63 P HA 0.106 nan 4.420 nan 0.000 0.268 63 P C 0.608 177.874 177.300 -0.056 0.000 1.204 63 P CA 0.672 63.752 63.100 -0.034 0.000 0.768 63 P CB 0.430 32.118 31.700 -0.021 0.000 0.842 64 G N 1.411 110.159 108.800 -0.088 0.000 2.213 64 G HA2 -0.181 3.731 3.960 -0.080 0.000 0.226 64 G HA3 -0.181 3.731 3.960 -0.080 0.000 0.226 64 G C -0.010 174.757 174.900 -0.222 0.000 0.992 64 G CA -0.346 44.646 45.100 -0.179 0.000 0.632 64 G HN 0.548 nan 8.290 nan 0.000 0.511 65 E N -0.038 120.094 120.200 -0.114 0.000 2.227 65 E HA 0.618 4.920 4.350 -0.080 0.000 0.268 65 E C 0.593 177.162 176.600 -0.052 0.000 0.990 65 E CA -0.134 56.220 56.400 -0.078 0.000 0.856 65 E CB 1.770 31.451 29.700 -0.031 0.000 1.159 65 E HN 0.454 nan 8.360 nan 0.000 0.401 66 G N 0.070 108.842 108.800 -0.046 0.000 3.021 66 G HA2 0.589 4.501 3.960 -0.080 0.000 0.290 66 G HA3 0.589 4.501 3.960 -0.080 0.000 0.290 66 G C -1.174 173.700 174.900 -0.043 0.000 1.291 66 G CA -0.445 44.629 45.100 -0.043 0.000 0.834 66 G HN 0.512 nan 8.290 nan 0.000 0.564 67 S N -1.477 114.184 115.700 -0.064 0.000 2.579 67 S HA 0.787 5.209 4.470 -0.080 0.000 0.272 67 S C -1.393 173.140 174.600 -0.112 0.000 1.141 67 S CA -0.757 57.407 58.200 -0.061 0.000 0.843 67 S CB 1.676 64.885 63.200 0.014 0.000 1.122 67 S HN 0.665 nan 8.310 nan 0.000 0.468 68 L N 1.275 122.429 121.223 -0.116 0.000 2.381 68 L HA 0.716 5.008 4.340 -0.080 0.000 0.268 68 L C 0.739 177.592 176.870 -0.028 0.000 0.997 68 L CA -1.024 53.750 54.840 -0.110 0.000 0.818 68 L CB 2.061 44.002 42.059 -0.197 0.000 1.310 68 L HN 1.037 nan 8.230 nan 0.000 0.416 69 G N -0.249 108.576 108.800 0.042 0.000 2.365 69 G HA2 0.339 4.251 3.960 -0.080 0.000 0.249 69 G HA3 0.339 4.251 3.960 -0.080 0.000 0.249 69 G C 0.713 175.647 174.900 0.057 0.000 1.288 69 G CA 0.263 45.441 45.100 0.131 0.000 0.887 69 G HN 0.778 nan 8.290 nan 0.000 0.524 70 T N -1.451 113.104 114.554 0.003 0.000 2.975 70 T HA 0.610 4.912 4.350 -0.080 0.000 0.257 70 T C 0.618 175.335 174.700 0.028 0.000 1.003 70 T CA 0.644 62.749 62.100 0.008 0.000 0.932 70 T CB 0.498 69.357 68.868 -0.015 0.000 1.087 70 T HN 1.446 nan 8.240 nan 0.000 0.512 71 A N 0.437 123.288 122.820 0.051 0.000 2.594 71 A HA 0.752 5.024 4.320 -0.080 0.000 0.296 71 A C -2.168 175.529 177.584 0.190 0.000 1.061 71 A CA -0.832 51.255 52.037 0.084 0.000 0.689 71 A CB 1.323 20.350 19.000 0.046 0.000 1.280 71 A HN 0.401 nan 8.150 nan 0.000 0.406 72 I N 0.690 121.349 120.570 0.149 0.000 2.534 72 I HA 0.684 4.806 4.170 -0.080 0.000 0.288 72 I C -1.215 174.950 176.117 0.080 0.000 1.077 72 I CA -0.241 61.147 61.300 0.146 0.000 1.051 72 I CB 1.793 39.842 38.000 0.080 0.000 1.234 72 I HN 0.967 nan 8.210 nan 0.000 0.425 73 C N 8.932 128.278 119.300 0.077 0.000 2.660 73 C HA 0.854 5.266 4.460 -0.080 0.000 0.336 73 C C -1.032 173.987 174.990 0.048 0.000 1.058 73 C CA -0.168 58.883 59.018 0.054 0.000 1.368 73 C CB -0.458 27.314 27.740 0.054 0.000 1.884 73 C HN 0.737 nan 8.230 nan 0.000 0.454 74 V N 3.326 123.259 119.914 0.032 0.000 3.114 74 V HA 0.916 4.988 4.120 -0.080 0.000 0.308 74 V C -0.077 176.037 176.094 0.033 0.000 1.168 74 V CA -0.309 62.006 62.300 0.026 0.000 1.015 74 V CB 1.600 33.420 31.823 -0.004 0.000 1.050 74 V HN 0.776 nan 8.190 nan 0.000 0.433 75 T N -1.121 113.460 114.554 0.044 0.000 2.944 75 T HA 0.626 4.927 4.350 -0.080 0.000 0.284 75 T C -0.587 174.179 174.700 0.111 0.000 1.010 75 T CA -0.321 61.822 62.100 0.071 0.000 1.025 75 T CB 1.309 70.217 68.868 0.068 0.000 1.079 75 T HN 1.123 nan 8.240 nan 0.000 0.516 76 H N 0.614 119.696 119.070 0.020 0.000 2.991 76 H HA 0.377 4.884 4.556 -0.082 0.000 0.304 76 H C 0.651 175.996 175.328 0.028 0.000 1.040 76 H CA -0.648 55.414 56.048 0.024 0.000 1.410 76 H CB 1.032 30.798 29.762 0.007 0.000 1.529 76 H HN 0.926 nan 8.280 nan 0.000 0.509 77 T N 1.087 115.765 114.554 0.206 0.000 3.001 77 T HA 0.513 4.815 4.350 -0.080 0.000 0.251 77 T C 0.528 175.258 174.700 0.050 0.000 1.040 77 T CA 0.214 62.368 62.100 0.091 0.000 0.985 77 T CB 0.663 69.579 68.868 0.080 0.000 1.011 77 T HN 0.425 nan 8.240 nan 0.000 0.509 78 A N 0.339 123.197 122.820 0.064 0.000 2.606 78 A HA 0.879 5.151 4.320 -0.080 0.000 0.293 78 A C -0.928 176.667 177.584 0.018 0.000 1.082 78 A CA -0.689 51.362 52.037 0.023 0.000 0.685 78 A CB 1.042 20.053 19.000 0.019 0.000 1.284 78 A HN 0.696 nan 8.150 nan 0.000 0.408 79 A N 0.184 123.007 122.820 0.005 0.000 2.306 79 A HA 0.864 5.136 4.320 -0.080 0.000 0.330 79 A C -0.166 177.471 177.584 0.089 0.000 1.146 79 A CA -0.415 51.644 52.037 0.036 0.000 0.827 79 A CB 0.878 19.887 19.000 0.016 0.000 1.178 79 A HN 1.005 nan 8.150 nan 0.000 0.490 80 T N 3.956 118.603 114.554 0.156 0.000 2.890 80 T HA 0.566 4.868 4.350 -0.080 0.000 0.295 80 T C -2.829 171.937 174.700 0.110 0.000 0.993 80 T CA -0.770 61.403 62.100 0.121 0.000 0.979 80 T CB 1.588 70.548 68.868 0.154 0.000 0.967 80 T HN 0.582 nan 8.240 nan 0.000 0.441 81 P HA 0.420 nan 4.420 nan 0.000 0.278 81 P C -2.877 174.415 177.300 -0.013 0.000 1.258 81 P CA -2.072 61.048 63.100 0.035 0.000 0.811 81 P CB -0.255 31.451 31.700 0.010 0.000 1.063 82 P HA 0.117 nan 4.420 nan 0.000 0.266 82 P C 0.996 178.237 177.300 -0.099 0.000 1.195 82 P CA 1.252 64.301 63.100 -0.086 0.000 0.768 82 P CB -0.150 31.508 31.700 -0.070 0.000 0.838 83 G N 1.170 109.880 108.800 -0.149 0.000 2.307 83 G HA2 -0.171 3.741 3.960 -0.080 0.000 0.210 83 G HA3 -0.171 3.741 3.960 -0.080 0.000 0.210 83 G C -0.090 174.727 174.900 -0.139 0.000 1.005 83 G CA -0.481 44.538 45.100 -0.134 0.000 0.634 83 G HN 0.446 nan 8.290 nan 0.000 0.496 84 L N 1.850 122.992 121.223 -0.135 0.000 2.439 84 L HA 0.522 4.814 4.340 -0.080 0.000 0.261 84 L C 0.489 177.260 176.870 -0.167 0.000 1.153 84 L CA -0.256 54.511 54.840 -0.121 0.000 0.808 84 L CB 1.178 43.185 42.059 -0.086 0.000 1.126 84 L HN 0.110 nan 8.230 nan 0.000 0.460 85 T N 1.710 116.188 114.554 -0.127 0.000 2.743 85 T HA 0.283 4.585 4.350 -0.080 0.000 0.293 85 T C -0.067 174.586 174.700 -0.079 0.000 0.945 85 T CA -0.401 61.618 62.100 -0.135 0.000 1.030 85 T CB 1.172 69.976 68.868 -0.107 0.000 0.912 85 T HN 0.176 nan 8.240 nan 0.000 0.483 86 V N 4.808 124.673 119.914 -0.082 0.000 2.406 86 V HA 0.257 4.329 4.120 -0.080 0.000 0.272 86 V C 0.671 176.788 176.094 0.039 0.000 1.043 86 V CA -0.377 61.923 62.300 -0.001 0.000 0.915 86 V CB 1.112 32.929 31.823 -0.010 0.000 0.988 86 V HN 0.919 nan 8.190 nan 0.000 0.466 87 T N 5.304 119.889 114.554 0.053 0.000 2.749 87 T HA 0.466 4.768 4.350 -0.080 0.000 0.287 87 T C -0.168 174.570 174.700 0.064 0.000 0.970 87 T CA -0.236 61.880 62.100 0.027 0.000 0.980 87 T CB 1.351 70.216 68.868 -0.005 0.000 0.924 87 T HN 0.337 nan 8.240 nan 0.000 0.456 88 V N 4.132 124.087 119.914 0.069 0.000 2.427 88 V HA 0.418 4.490 4.120 -0.080 0.000 0.286 88 V C 0.437 176.558 176.094 0.044 0.000 1.034 88 V CA -0.574 61.768 62.300 0.070 0.000 0.893 88 V CB 1.809 33.675 31.823 0.073 0.000 0.982 88 V HN 0.920 nan 8.190 nan 0.000 0.452 89 T N 4.530 119.112 114.554 0.047 0.000 2.758 89 T HA 0.637 4.938 4.350 -0.080 0.000 0.285 89 T C -0.035 174.718 174.700 0.089 0.000 0.981 89 T CA -0.252 61.878 62.100 0.050 0.000 0.965 89 T CB 1.337 70.228 68.868 0.039 0.000 0.927 89 T HN 0.855 nan 8.240 nan 0.000 0.448 90 A N 3.370 126.269 122.820 0.133 0.000 2.267 90 A HA 0.569 4.841 4.320 -0.080 0.000 0.315 90 A C -0.042 177.737 177.584 0.326 0.000 1.297 90 A CA -0.707 51.426 52.037 0.159 0.000 0.865 90 A CB 0.412 19.373 19.000 -0.065 0.000 1.165 90 A HN 0.827 nan 8.150 nan 0.000 0.513 91 E N 3.130 123.533 120.200 0.338 0.000 2.109 91 E HA 0.396 4.698 4.350 -0.080 0.000 0.278 91 E C -1.036 175.730 176.600 0.278 0.000 0.954 91 E CA -0.724 55.834 56.400 0.263 0.000 0.779 91 E CB 0.834 30.623 29.700 0.149 0.000 1.093 91 E HN 0.628 nan 8.360 nan 0.000 0.401 92 L N 5.445 126.761 121.223 0.155 0.000 2.462 92 L HA 0.106 4.398 4.340 -0.080 0.000 0.272 92 L C 0.933 177.674 176.870 -0.214 0.000 1.166 92 L CA 0.516 55.212 54.840 -0.241 0.000 0.880 92 L CB 0.470 42.387 42.059 -0.236 0.000 1.142 92 L HN 0.645 nan 8.230 nan 0.000 0.473 93 R N 1.868 122.181 120.500 -0.311 0.000 2.167 93 R HA 0.272 4.564 4.340 -0.080 0.000 0.201 93 R C -0.173 175.996 176.300 -0.220 0.000 1.024 93 R CA 0.836 56.823 56.100 -0.188 0.000 1.053 93 R CB 0.236 30.460 30.300 -0.126 0.000 0.987 93 R HN 0.802 nan 8.270 nan 0.000 0.493 94 S N -0.747 114.753 115.700 -0.333 0.000 2.535 94 S HA 0.528 4.950 4.470 -0.080 0.000 0.272 94 S C -0.926 173.442 174.600 -0.386 0.000 1.149 94 S CA -0.819 57.212 58.200 -0.283 0.000 0.888 94 S CB 2.496 65.573 63.200 -0.205 0.000 1.110 94 S HN -0.158 nan 8.310 nan 0.000 0.463 95 V N 0.863 120.595 119.914 -0.303 0.000 2.612 95 V HA 0.901 4.973 4.120 -0.080 0.000 0.301 95 V C -0.319 175.664 176.094 -0.185 0.000 1.059 95 V CA 0.143 62.236 62.300 -0.346 0.000 0.886 95 V CB 1.174 32.738 31.823 -0.431 0.000 1.007 95 V HN 1.312 nan 8.190 nan 0.000 0.426 96 E N 2.657 122.777 120.200 -0.133 0.000 2.361 96 E HA 0.665 4.967 4.350 -0.080 0.000 0.270 96 E C 0.464 177.074 176.600 0.018 0.000 0.911 96 E CA 0.437 56.813 56.400 -0.039 0.000 0.818 96 E CB 1.218 30.887 29.700 -0.052 0.000 1.332 96 E HN 2.060 nan 8.360 nan 0.000 0.402 97 G N 0.949 109.808 108.800 0.098 0.000 2.591 97 G HA2 -0.106 3.806 3.960 -0.080 0.000 0.298 97 G HA3 -0.106 3.806 3.960 -0.080 0.000 0.298 97 G C 1.552 176.547 174.900 0.159 0.000 1.195 97 G CA 2.210 47.377 45.100 0.111 0.000 0.989 97 G HN 1.941 nan 8.290 nan 0.000 0.551 98 R N 0.366 120.921 120.500 0.091 0.000 2.307 98 R HA 0.631 4.923 4.340 -0.080 0.000 0.199 98 R C 1.674 178.003 176.300 0.049 0.000 1.000 98 R CA 2.670 58.828 56.100 0.096 0.000 1.023 98 R CB -1.034 29.299 30.300 0.056 0.000 0.908 98 R HN 2.041 nan 8.270 nan 0.000 0.473 99 R N 0.385 120.882 120.500 -0.006 0.000 2.387 99 R HA 0.769 5.061 4.340 -0.080 0.000 0.314 99 R C -0.958 175.241 176.300 -0.168 0.000 0.958 99 R CA -0.542 55.517 56.100 -0.068 0.000 0.846 99 R CB 0.417 30.678 30.300 -0.065 0.000 1.147 99 R HN 0.288 nan 8.270 nan 0.000 0.447 100 L N 0.484 121.575 121.223 -0.221 0.000 2.388 100 L HA 0.824 5.116 4.340 -0.080 0.000 0.264 100 L C 0.197 176.794 176.870 -0.456 0.000 0.998 100 L CA -0.790 53.769 54.840 -0.468 0.000 0.817 100 L CB 2.681 44.372 42.059 -0.612 0.000 1.338 100 L HN 0.692 nan 8.230 nan 0.000 0.414 101 S N 0.753 116.057 115.700 -0.660 0.000 2.540 101 S HA 0.757 5.179 4.470 -0.080 0.000 0.275 101 S C -2.036 172.278 174.600 -0.477 0.000 1.123 101 S CA -0.509 57.486 58.200 -0.342 0.000 0.907 101 S CB 1.028 64.108 63.200 -0.200 0.000 1.081 101 S HN 0.472 nan 8.310 nan 0.000 0.476 102 W N 2.545 123.827 121.300 -0.031 0.000 2.950 102 W HA 0.465 5.077 4.660 -0.080 0.000 0.340 102 W C -0.030 176.507 176.519 0.031 0.000 1.139 102 W CA -0.946 56.403 57.345 0.007 0.000 1.188 102 W CB 1.913 31.396 29.460 0.039 0.000 1.426 102 W HN 0.628 nan 8.180 nan 0.000 0.531 103 R N 1.930 122.586 120.500 0.259 0.000 2.265 103 R HA 0.421 4.713 4.340 -0.080 0.000 0.314 103 R C -0.591 175.831 176.300 0.203 0.000 1.053 103 R CA -0.142 56.068 56.100 0.183 0.000 0.931 103 R CB 0.865 31.236 30.300 0.118 0.000 1.024 103 R HN 0.301 nan 8.270 nan 0.000 0.457 104 V N 1.551 121.559 119.914 0.156 0.000 2.581 104 V HA 0.799 4.871 4.120 -0.080 0.000 0.303 104 V C -0.530 175.612 176.094 0.080 0.000 1.041 104 V CA -0.672 61.692 62.300 0.106 0.000 0.907 104 V CB 1.669 33.531 31.823 0.066 0.000 0.994 104 V HN 0.905 nan 8.190 nan 0.000 0.442 105 S N 1.962 117.705 115.700 0.072 0.000 2.556 105 S HA 0.966 5.388 4.470 -0.080 0.000 0.271 105 S C -0.593 174.054 174.600 0.080 0.000 1.135 105 S CA -0.227 58.017 58.200 0.073 0.000 0.858 105 S CB 1.731 64.978 63.200 0.078 0.000 1.114 105 S HN 2.229 nan 8.310 nan 0.000 0.468 106 A N 1.118 123.995 122.820 0.095 0.000 2.475 106 A HA 0.871 5.143 4.320 -0.080 0.000 0.301 106 A C -1.175 176.508 177.584 0.165 0.000 1.059 106 A CA -0.607 51.501 52.037 0.118 0.000 0.710 106 A CB 1.329 20.393 19.000 0.106 0.000 1.288 106 A HN 1.164 nan 8.150 nan 0.000 0.408 107 H N 0.244 119.344 119.070 0.049 0.000 2.930 107 H HA 0.503 5.011 4.556 -0.080 0.000 0.371 107 H C -0.722 174.624 175.328 0.030 0.000 1.169 107 H CA -0.267 55.805 56.048 0.040 0.000 1.157 107 H CB 1.870 31.645 29.762 0.021 0.000 1.789 107 H HN 0.608 nan 8.280 nan 0.000 0.547 108 D N 2.305 122.674 120.400 -0.052 0.000 2.424 108 D HA 0.184 4.776 4.640 -0.080 0.000 0.220 108 D C 1.432 177.757 176.300 0.042 0.000 1.150 108 D CA 0.396 54.395 54.000 -0.002 0.000 0.831 108 D CB 0.270 41.052 40.800 -0.031 0.000 0.981 108 D HN 0.934 nan 8.370 nan 0.000 0.500 109 G N -0.706 108.243 108.800 0.249 0.000 2.253 109 G HA2 -0.351 3.561 3.960 -0.080 0.000 0.251 109 G HA3 -0.351 3.561 3.960 -0.080 0.000 0.251 109 G C 0.905 175.895 174.900 0.150 0.000 0.998 109 G CA 0.471 45.703 45.100 0.219 0.000 0.621 109 G HN 0.369 nan 8.290 nan 0.000 0.524 110 V N -0.127 119.779 119.914 -0.014 0.000 2.854 110 V HA 0.315 4.387 4.120 -0.080 0.000 0.236 110 V C 0.661 176.667 176.094 -0.147 0.000 1.157 110 V CA 1.458 63.738 62.300 -0.035 0.000 1.187 110 V CB 0.379 32.179 31.823 -0.039 0.000 0.949 110 V HN 0.339 nan 8.190 nan 0.000 0.488 111 D N -0.005 120.195 120.400 -0.333 0.000 2.433 111 D HA 0.322 4.914 4.640 -0.080 0.000 0.236 111 D C -0.553 175.347 176.300 -0.667 0.000 1.026 111 D CA -0.473 53.319 54.000 -0.348 0.000 0.884 111 D CB 1.904 42.617 40.800 -0.144 0.000 1.384 111 D HN 0.058 nan 8.370 nan 0.000 0.477 112 E N 1.237 121.221 120.200 -0.360 0.000 2.376 112 E HA 0.074 4.376 4.350 -0.080 0.000 0.266 112 E C 0.840 177.420 176.600 -0.034 0.000 1.009 112 E CA 0.100 56.441 56.400 -0.097 0.000 0.902 112 E CB 0.907 30.647 29.700 0.066 0.000 0.972 112 E HN 0.464 nan 8.360 nan 0.000 0.439 113 I N 0.404 120.996 120.570 0.036 0.000 4.181 113 I HA 0.427 4.549 4.170 -0.080 0.000 0.331 113 I C 0.711 176.929 176.117 0.168 0.000 1.312 113 I CA -0.155 61.221 61.300 0.127 0.000 1.146 113 I CB 0.858 38.970 38.000 0.186 0.000 1.074 113 I HN 0.407 nan 8.210 nan 0.000 0.402 114 G N 0.885 109.746 108.800 0.103 0.000 2.361 114 G HA2 0.447 4.359 3.960 -0.080 0.000 0.299 114 G HA3 0.447 4.359 3.960 -0.080 0.000 0.299 114 G C -1.246 173.689 174.900 0.057 0.000 1.544 114 G CA 0.049 45.196 45.100 0.077 0.000 0.860 114 G HN 0.502 nan 8.290 nan 0.000 0.610 115 S N -0.939 114.792 115.700 0.051 0.000 2.615 115 S HA 1.037 5.459 4.470 -0.080 0.000 0.269 115 S C 0.164 174.794 174.600 0.051 0.000 1.161 115 S CA 0.405 58.637 58.200 0.054 0.000 0.817 115 S CB 1.682 64.920 63.200 0.064 0.000 1.131 115 S HN 2.792 nan 8.310 nan 0.000 0.467 116 G N 0.395 109.232 108.800 0.061 0.000 2.513 116 G HA2 0.498 4.410 3.960 -0.080 0.000 0.182 116 G HA3 0.498 4.410 3.960 -0.080 0.000 0.182 116 G C -0.720 174.235 174.900 0.091 0.000 1.190 116 G CA 0.259 45.399 45.100 0.066 0.000 0.987 116 G HN 1.918 nan 8.290 nan 0.000 0.479 117 T N -2.495 112.121 114.554 0.104 0.000 2.906 117 T HA 0.769 5.071 4.350 -0.080 0.000 0.295 117 T C -1.050 173.777 174.700 0.211 0.000 1.061 117 T CA -0.444 61.744 62.100 0.146 0.000 1.000 117 T CB 2.290 71.220 68.868 0.104 0.000 1.103 117 T HN 1.065 nan 8.240 nan 0.000 0.486 118 H N 0.557 119.711 119.070 0.139 0.000 2.856 118 H HA 0.492 5.000 4.556 -0.080 0.000 0.355 118 H C -1.532 173.930 175.328 0.223 0.000 1.079 118 H CA -0.581 55.553 56.048 0.143 0.000 1.240 118 H CB 1.978 31.805 29.762 0.107 0.000 1.701 118 H HN 0.685 nan 8.280 nan 0.000 0.527 119 E N 3.299 123.358 120.200 -0.235 0.000 2.212 119 E HA 0.445 4.747 4.350 -0.080 0.000 0.268 119 E C -0.656 175.722 176.600 -0.371 0.000 0.902 119 E CA -0.684 55.590 56.400 -0.211 0.000 0.779 119 E CB 2.133 31.777 29.700 -0.093 0.000 1.172 119 E HN 0.468 nan 8.360 nan 0.000 0.409 120 R N 0.947 121.357 120.500 -0.150 0.000 2.867 120 R HA 0.882 5.174 4.340 -0.080 0.000 0.268 120 R C -1.236 175.047 176.300 -0.029 0.000 1.014 120 R CA -1.326 54.728 56.100 -0.076 0.000 0.946 120 R CB 2.097 32.434 30.300 0.061 0.000 1.208 120 R HN 0.484 nan 8.270 nan 0.000 0.477 121 A N 1.325 124.132 122.820 -0.022 0.000 2.371 121 A HA 0.519 4.791 4.320 -0.080 0.000 0.311 121 A C -0.503 177.081 177.584 -0.000 0.000 1.068 121 A CA -0.678 51.353 52.037 -0.011 0.000 0.744 121 A CB 1.475 20.462 19.000 -0.022 0.000 1.239 121 A HN 0.376 nan 8.150 nan 0.000 0.435 122 V N 3.306 123.245 119.914 0.042 0.000 2.637 122 V HA 0.320 4.392 4.120 -0.080 0.000 0.296 122 V C 0.283 176.386 176.094 0.015 0.000 1.046 122 V CA 0.429 62.760 62.300 0.052 0.000 1.066 122 V CB 0.425 32.319 31.823 0.118 0.000 0.968 122 V HN 0.729 nan 8.190 nan 0.000 0.483 123 I N 1.098 121.659 120.570 -0.015 0.000 2.892 123 I HA 0.573 4.695 4.170 -0.080 0.000 0.306 123 I C -0.441 175.710 176.117 0.056 0.000 1.078 123 I CA -1.123 60.175 61.300 -0.003 0.000 1.032 123 I CB 1.908 39.817 38.000 -0.152 0.000 1.229 123 I HN 0.588 nan 8.210 nan 0.000 0.435 124 H N 3.570 122.660 119.070 0.032 0.000 2.723 124 H HA 0.399 4.907 4.556 -0.081 0.000 0.294 124 H C 0.282 175.665 175.328 0.092 0.000 1.079 124 H CA -0.172 55.905 56.048 0.049 0.000 1.411 124 H CB 1.159 30.951 29.762 0.051 0.000 1.439 124 H HN 0.704 nan 8.280 nan 0.000 0.474 125 L N 3.405 124.540 121.223 -0.147 0.000 2.017 125 L HA -0.168 4.124 4.340 -0.080 0.000 0.208 125 L C 1.917 178.863 176.870 0.127 0.000 1.073 125 L CA 1.449 56.304 54.840 0.025 0.000 0.745 125 L CB -0.195 41.842 42.059 -0.038 0.000 0.894 125 L HN 0.697 nan 8.230 nan 0.000 0.432 126 E N -0.259 119.971 120.200 0.051 0.000 2.077 126 E HA -0.220 4.082 4.350 -0.080 0.000 0.193 126 E C 2.111 178.863 176.600 0.252 0.000 0.989 126 E CA 0.843 57.349 56.400 0.177 0.000 0.800 126 E CB -0.161 29.636 29.700 0.162 0.000 0.746 126 E HN 0.137 nan 8.360 nan 0.000 0.452 127 K N 0.404 121.071 120.400 0.446 0.000 2.026 127 K HA -0.134 4.138 4.320 -0.080 0.000 0.208 127 K C 2.025 178.734 176.600 0.181 0.000 1.048 127 K CA 1.114 57.534 56.287 0.222 0.000 0.929 127 K CB -0.492 32.092 32.500 0.140 0.000 0.713 127 K HN 0.209 nan 8.250 nan 0.000 0.439 128 F N 2.632 122.652 119.950 0.117 0.000 2.102 128 F HA -0.214 4.264 4.527 -0.082 0.000 0.298 128 F C 1.833 177.659 175.800 0.044 0.000 1.105 128 F CA 1.669 59.709 58.000 0.066 0.000 1.239 128 F CB -0.467 38.568 39.000 0.058 0.000 0.991 128 F HN 0.126 nan 8.300 nan 0.000 0.474 129 N N 0.931 119.634 118.700 0.005 0.000 2.149 129 N HA -0.186 4.506 4.740 -0.080 0.000 0.188 129 N C 2.011 177.438 175.510 -0.137 0.000 1.019 129 N CA 1.461 54.447 53.050 -0.108 0.000 0.857 129 N CB -0.860 37.642 38.487 0.024 0.000 0.997 129 N HN 0.458 nan 8.380 nan 0.000 0.426 130 A N 1.530 124.310 122.820 -0.067 0.000 1.933 130 A HA -0.122 4.150 4.320 -0.080 0.000 0.218 130 A C 2.149 179.669 177.584 -0.107 0.000 1.175 130 A CA 1.221 53.221 52.037 -0.063 0.000 0.628 130 A CB -0.261 18.729 19.000 -0.018 0.000 0.814 130 A HN 0.222 nan 8.150 nan 0.000 0.444 131 K N -0.425 119.882 120.400 -0.155 0.000 2.097 131 K HA -0.027 4.245 4.320 -0.080 0.000 0.205 131 K C 1.893 178.360 176.600 -0.222 0.000 1.050 131 K CA 1.236 57.426 56.287 -0.160 0.000 0.938 131 K CB -0.304 32.105 32.500 -0.150 0.000 0.718 131 K HN 0.339 nan 8.250 nan 0.000 0.442 132 V N 1.629 121.325 119.914 -0.364 0.000 2.307 132 V HA -0.228 3.844 4.120 -0.080 0.000 0.245 132 V C 2.245 178.236 176.094 -0.170 0.000 1.045 132 V CA 1.581 63.684 62.300 -0.328 0.000 1.024 132 V CB -0.478 31.086 31.823 -0.431 0.000 0.651 132 V HN 0.290 nan 8.190 nan 0.000 0.449 133 R N 0.605 121.022 120.500 -0.139 0.000 2.105 133 R HA -0.221 4.071 4.340 -0.080 0.000 0.239 133 R C 2.323 178.584 176.300 -0.066 0.000 1.135 133 R CA 1.770 57.822 56.100 -0.081 0.000 0.967 133 R CB -0.404 29.860 30.300 -0.061 0.000 0.861 133 R HN 0.790 nan 8.270 nan 0.000 0.442 134 Q N 1.443 121.200 119.800 -0.071 0.000 2.436 134 Q HA -0.108 4.184 4.340 -0.080 0.000 0.209 134 Q C 0.887 176.859 176.000 -0.046 0.000 0.965 134 Q CA 1.232 57.004 55.803 -0.051 0.000 0.910 134 Q CB 0.012 28.724 28.738 -0.044 0.000 0.980 134 Q HN 0.377 nan 8.270 nan 0.000 0.491 135 K N 0.145 120.511 120.400 -0.057 0.000 2.414 135 K HA 0.257 4.529 4.320 -0.080 0.000 0.204 135 K C -0.495 176.081 176.600 -0.039 0.000 1.026 135 K CA -0.264 55.996 56.287 -0.043 0.000 1.108 135 K CB 0.743 33.218 32.500 -0.042 0.000 0.855 135 K HN -0.175 nan 8.250 nan 0.000 0.517 136 T N 3.779 118.308 114.554 -0.041 0.000 2.771 136 T HA 0.285 4.587 4.350 -0.080 0.000 0.291 136 T C -1.979 172.707 174.700 -0.023 0.000 0.954 136 T CA -1.125 60.955 62.100 -0.033 0.000 1.045 136 T CB 1.162 70.009 68.868 -0.036 0.000 0.917 136 T HN 0.194 nan 8.240 nan 0.000 0.484 137 P HA 0.000 nan 4.420 nan 0.000 0.216 137 P CA 0.000 63.092 63.100 -0.014 0.000 0.800 137 P CB 0.000 31.694 31.700 -0.010 0.000 0.726