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 1bzz_1_B DATA FIRST_RESID 1 DATA SEQUENCE VHLTPEEKSA VTALWGKVNV DEVGGEALGR LLVVYPWTQR FFESFGDLST DATA SEQUENCE PDAVMGNPKV KAHGKKVLGA FSDGLAHLDN LKGTFATLSE LHCDKLHVDP DATA SEQUENCE ENFRLLGNVL VCVLAHHFGK EFTPPVQAAY QKVVAGVANA LAHKYH 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 V HA 0.000 nan 4.120 nan 0.000 0.244 1 V C 0.000 176.093 176.094 -0.002 0.000 1.182 1 V CA 0.000 62.289 62.300 -0.018 0.000 1.235 1 V CB 0.000 31.796 31.823 -0.045 0.000 1.184 2 H N 3.865 122.908 119.070 -0.046 0.000 2.820 2 H HA 0.660 5.216 4.556 0.001 0.000 0.278 2 H C -1.447 173.853 175.328 -0.047 0.000 1.142 2 H CA -0.167 55.855 56.048 -0.042 0.000 1.346 2 H CB 0.807 30.550 29.762 -0.032 0.000 1.438 2 H HN 0.664 nan 8.280 nan 0.000 0.473 3 L N 4.249 125.183 121.223 -0.482 0.000 2.342 3 L HA 0.227 4.568 4.340 0.001 0.000 0.271 3 L C 0.909 177.458 176.870 -0.534 0.000 1.008 3 L CA -0.969 53.618 54.840 -0.422 0.000 0.818 3 L CB 2.179 44.090 42.059 -0.246 0.000 1.296 3 L HN 0.616 nan 8.230 nan 0.000 0.427 4 T N -1.518 112.805 114.554 -0.385 0.000 2.813 4 T HA 0.179 4.529 4.350 0.001 0.000 0.297 4 T C -1.974 172.624 174.700 -0.169 0.000 1.036 4 T CA -1.370 60.582 62.100 -0.246 0.000 1.044 4 T CB 0.834 69.628 68.868 -0.123 0.000 0.993 4 T HN 0.355 nan 8.240 nan 0.000 0.535 5 P HA -0.067 nan 4.420 nan 0.000 0.218 5 P C 1.160 178.414 177.300 -0.077 0.000 1.148 5 P CA 0.995 64.044 63.100 -0.084 0.000 0.822 5 P CB 0.045 31.712 31.700 -0.054 0.000 0.784 6 E N -0.334 119.823 120.200 -0.071 0.000 2.072 6 E HA -0.147 4.203 4.350 0.001 0.000 0.190 6 E C 1.956 178.514 176.600 -0.071 0.000 0.982 6 E CA 1.072 57.437 56.400 -0.058 0.000 0.803 6 E CB -0.699 28.973 29.700 -0.048 0.000 0.755 6 E HN 0.386 nan 8.360 nan 0.000 0.453 7 E N 0.733 120.876 120.200 -0.095 0.000 2.051 7 E HA -0.154 4.197 4.350 0.001 0.000 0.192 7 E C 1.941 178.461 176.600 -0.134 0.000 0.991 7 E CA 0.936 57.267 56.400 -0.114 0.000 0.799 7 E CB -0.023 29.595 29.700 -0.137 0.000 0.748 7 E HN 0.130 nan 8.360 nan 0.000 0.449 8 K N 0.503 120.820 120.400 -0.139 0.000 2.032 8 K HA -0.114 4.207 4.320 0.001 0.000 0.209 8 K C 2.346 178.883 176.600 -0.105 0.000 1.048 8 K CA 1.521 57.723 56.287 -0.141 0.000 0.927 8 K CB -0.146 32.277 32.500 -0.129 0.000 0.712 8 K HN 0.019 nan 8.250 nan 0.000 0.441 9 S N 1.143 116.798 115.700 -0.074 0.000 2.402 9 S HA -0.100 4.370 4.470 0.001 0.000 0.229 9 S C 2.161 176.746 174.600 -0.024 0.000 1.021 9 S CA 1.052 59.226 58.200 -0.043 0.000 0.974 9 S CB -0.160 63.019 63.200 -0.034 0.000 0.800 9 S HN 0.389 nan 8.310 nan 0.000 0.484 10 A N 1.414 124.213 122.820 -0.034 0.000 1.898 10 A HA 0.037 4.358 4.320 0.001 0.000 0.216 10 A C 2.345 179.955 177.584 0.044 0.000 1.181 10 A CA 1.239 53.275 52.037 -0.001 0.000 0.620 10 A CB -0.841 18.148 19.000 -0.017 0.000 0.819 10 A HN 0.340 nan 8.150 nan 0.000 0.442 11 V N -0.095 119.786 119.914 -0.055 0.000 2.270 11 V HA -0.222 3.898 4.120 0.001 0.000 0.245 11 V C 2.791 178.936 176.094 0.085 0.000 1.043 11 V CA 2.527 64.745 62.300 -0.137 0.000 1.014 11 V CB -1.244 30.315 31.823 -0.441 0.000 0.645 11 V HN 0.622 nan 8.190 nan 0.000 0.447 12 T N 0.482 115.047 114.554 0.019 0.000 2.746 12 T HA -0.166 4.184 4.350 0.001 0.000 0.267 12 T C 2.054 176.841 174.700 0.144 0.000 1.039 12 T CA 1.570 63.719 62.100 0.082 0.000 1.142 12 T CB -0.499 68.375 68.868 0.010 0.000 0.866 12 T HN 0.554 nan 8.240 nan 0.000 0.444 13 A N 1.392 124.266 122.820 0.091 0.000 1.883 13 A HA 0.010 4.330 4.320 0.001 0.000 0.217 13 A C 2.335 179.964 177.584 0.074 0.000 1.186 13 A CA 1.149 53.228 52.037 0.071 0.000 0.624 13 A CB -0.925 18.096 19.000 0.036 0.000 0.822 13 A HN 0.441 nan 8.150 nan 0.000 0.444 14 L N -1.505 119.770 121.223 0.088 0.000 2.093 14 L HA -0.161 4.180 4.340 0.001 0.000 0.208 14 L C 2.503 179.402 176.870 0.049 0.000 1.085 14 L CA 1.432 56.236 54.840 -0.061 0.000 0.755 14 L CB -0.442 41.572 42.059 -0.074 0.000 0.904 14 L HN 0.793 nan 8.230 nan 0.000 0.435 15 W N 0.795 122.152 121.300 0.095 0.000 2.350 15 W HA -0.167 4.494 4.660 0.001 0.000 0.289 15 W C 1.840 178.424 176.519 0.109 0.000 1.215 15 W CA 1.331 58.766 57.345 0.150 0.000 1.236 15 W CB -0.188 29.388 29.460 0.193 0.000 1.130 15 W HN 0.250 nan 8.180 nan 0.000 0.541 16 G N 0.465 109.359 108.800 0.156 0.000 2.498 16 G HA2 -0.249 3.712 3.960 0.001 0.000 0.219 16 G HA3 -0.249 3.712 3.960 0.001 0.000 0.219 16 G C 1.441 176.350 174.900 0.015 0.000 1.119 16 G CA 0.518 45.662 45.100 0.074 0.000 0.766 16 G HN 0.253 nan 8.290 nan 0.000 0.552 17 K N -0.134 120.279 120.400 0.023 0.000 2.374 17 K HA 0.233 4.554 4.320 0.001 0.000 0.196 17 K C 0.015 176.677 176.600 0.103 0.000 1.023 17 K CA -0.266 56.082 56.287 0.102 0.000 1.103 17 K CB 1.125 33.767 32.500 0.238 0.000 0.848 17 K HN 0.112 nan 8.250 nan 0.000 0.528 18 V N 2.846 122.698 119.914 -0.103 0.000 2.583 18 V HA 0.026 4.146 4.120 0.001 0.000 0.287 18 V C 0.169 176.099 176.094 -0.273 0.000 1.051 18 V CA -0.757 61.371 62.300 -0.286 0.000 1.010 18 V CB 1.089 32.384 31.823 -0.881 0.000 0.988 18 V HN 0.240 nan 8.190 nan 0.000 0.478 19 N N 4.571 123.147 118.700 -0.206 0.000 2.469 19 N HA 0.131 4.871 4.740 0.001 0.000 0.239 19 N C 0.725 176.131 175.510 -0.174 0.000 1.053 19 N CA -0.060 52.906 53.050 -0.140 0.000 0.937 19 N CB 1.615 40.053 38.487 -0.081 0.000 1.163 19 N HN 0.365 nan 8.380 nan 0.000 0.509 20 V N 3.163 122.990 119.914 -0.145 0.000 2.332 20 V HA -0.226 3.895 4.120 0.001 0.000 0.248 20 V C 1.470 177.544 176.094 -0.034 0.000 1.055 20 V CA 1.707 63.959 62.300 -0.079 0.000 1.038 20 V CB -0.335 31.517 31.823 0.048 0.000 0.651 20 V HN 0.574 nan 8.190 nan 0.000 0.450 21 D N -0.511 119.874 120.400 -0.025 0.000 2.117 21 D HA -0.158 4.483 4.640 0.001 0.000 0.198 21 D C 2.197 178.477 176.300 -0.033 0.000 0.982 21 D CA 1.471 55.463 54.000 -0.014 0.000 0.828 21 D CB -0.147 40.649 40.800 -0.007 0.000 0.967 21 D HN 0.621 nan 8.370 nan 0.000 0.464 22 E N 0.440 120.610 120.200 -0.049 0.000 2.031 22 E HA -0.139 4.211 4.350 0.001 0.000 0.193 22 E C 2.027 178.583 176.600 -0.074 0.000 0.994 22 E CA 0.943 57.316 56.400 -0.045 0.000 0.800 22 E CB 0.088 29.771 29.700 -0.027 0.000 0.752 22 E HN -0.008 nan 8.360 nan 0.000 0.447 23 V N 0.923 120.744 119.914 -0.155 0.000 2.490 23 V HA -0.181 3.939 4.120 0.001 0.000 0.250 23 V C 2.382 178.404 176.094 -0.119 0.000 1.061 23 V CA 1.775 63.939 62.300 -0.226 0.000 1.064 23 V CB -0.886 30.720 31.823 -0.362 0.000 0.670 23 V HN 0.525 nan 8.190 nan 0.000 0.461 24 G N 0.318 109.077 108.800 -0.069 0.000 2.459 24 G HA2 -0.188 3.773 3.960 0.001 0.000 0.217 24 G HA3 -0.188 3.773 3.960 0.001 0.000 0.217 24 G C 1.648 176.528 174.900 -0.034 0.000 1.183 24 G CA 0.973 46.054 45.100 -0.033 0.000 0.776 24 G HN 0.570 nan 8.290 nan 0.000 0.552 25 G N 0.079 108.862 108.800 -0.030 0.000 2.418 25 G HA2 -0.138 3.823 3.960 0.001 0.000 0.217 25 G HA3 -0.138 3.823 3.960 0.001 0.000 0.217 25 G C 1.667 176.552 174.900 -0.026 0.000 1.158 25 G CA 1.100 46.187 45.100 -0.022 0.000 0.771 25 G HN 0.374 nan 8.290 nan 0.000 0.545 26 E N 0.643 120.825 120.200 -0.031 0.000 2.047 26 E HA -0.054 4.296 4.350 0.001 0.000 0.191 26 E C 2.967 179.545 176.600 -0.036 0.000 0.987 26 E CA 1.028 57.414 56.400 -0.023 0.000 0.799 26 E CB -0.300 29.394 29.700 -0.009 0.000 0.752 26 E HN 0.323 nan 8.360 nan 0.000 0.449 27 A N 0.968 123.757 122.820 -0.051 0.000 1.873 27 A HA -0.152 4.169 4.320 0.001 0.000 0.215 27 A C 2.238 179.804 177.584 -0.030 0.000 1.186 27 A CA 1.114 53.121 52.037 -0.050 0.000 0.616 27 A CB -0.612 18.344 19.000 -0.073 0.000 0.823 27 A HN 0.246 nan 8.150 nan 0.000 0.442 28 L N -0.012 121.194 121.223 -0.028 0.000 2.056 28 L HA 0.004 4.344 4.340 0.001 0.000 0.207 28 L C 2.458 179.305 176.870 -0.038 0.000 1.078 28 L CA 2.151 56.977 54.840 -0.023 0.000 0.749 28 L CB -0.895 41.154 42.059 -0.017 0.000 0.901 28 L HN 0.324 nan 8.230 nan 0.000 0.433 29 G N -1.034 107.744 108.800 -0.036 0.000 2.418 29 G HA2 -0.257 3.703 3.960 0.001 0.000 0.217 29 G HA3 -0.257 3.703 3.960 0.001 0.000 0.217 29 G C 1.770 176.642 174.900 -0.046 0.000 1.158 29 G CA 0.712 45.790 45.100 -0.038 0.000 0.771 29 G HN 0.345 nan 8.290 nan 0.000 0.545 30 R N -0.622 119.849 120.500 -0.048 0.000 2.115 30 R HA 0.030 4.371 4.340 0.001 0.000 0.230 30 R C 2.480 178.740 176.300 -0.067 0.000 1.111 30 R CA 0.950 57.010 56.100 -0.067 0.000 0.976 30 R CB -0.419 29.841 30.300 -0.066 0.000 0.870 30 R HN 0.383 nan 8.270 nan 0.000 0.445 31 L N 0.676 121.890 121.223 -0.016 0.000 2.017 31 L HA -0.165 4.175 4.340 0.001 0.000 0.208 31 L C 1.730 178.588 176.870 -0.020 0.000 1.073 31 L CA 1.700 56.565 54.840 0.042 0.000 0.745 31 L CB -0.293 41.805 42.059 0.066 0.000 0.894 31 L HN 0.064 nan 8.230 nan 0.000 0.432 32 L N -1.361 119.842 121.223 -0.035 0.000 2.201 32 L HA -0.090 4.250 4.340 0.001 0.000 0.212 32 L C 2.347 179.169 176.870 -0.079 0.000 1.105 32 L CA 1.091 55.908 54.840 -0.039 0.000 0.775 32 L CB -0.874 41.170 42.059 -0.024 0.000 0.913 32 L HN 0.115 nan 8.230 nan 0.000 0.440 33 V N -1.774 118.079 119.914 -0.102 0.000 2.379 33 V HA -0.147 3.974 4.120 0.001 0.000 0.243 33 V C 2.293 178.262 176.094 -0.208 0.000 1.035 33 V CA 1.137 63.364 62.300 -0.121 0.000 1.035 33 V CB -0.074 31.686 31.823 -0.105 0.000 0.673 33 V HN 0.177 nan 8.190 nan 0.000 0.457 34 V N -1.487 118.233 119.914 -0.323 0.000 2.453 34 V HA -0.103 4.018 4.120 0.001 0.000 0.247 34 V C 0.720 176.290 176.094 -0.873 0.000 1.048 34 V CA 1.302 63.244 62.300 -0.597 0.000 1.049 34 V CB -0.536 30.855 31.823 -0.721 0.000 0.672 34 V HN 0.603 nan 8.190 nan 0.000 0.457 35 Y N 0.061 120.114 120.300 -0.411 0.000 2.748 35 Y HA 0.396 4.947 4.550 0.001 0.000 0.359 35 Y C -1.764 173.616 175.900 -0.867 0.000 1.030 35 Y CA -3.040 54.469 58.100 -0.984 0.000 1.169 35 Y CB 0.470 38.262 38.460 -1.113 0.000 1.127 35 Y HN 0.146 nan 8.280 nan 0.000 0.644 36 P HA -0.191 nan 4.420 nan 0.000 0.221 36 P C 1.191 178.509 177.300 0.031 0.000 1.145 36 P CA 1.507 64.558 63.100 -0.082 0.000 0.795 36 P CB -0.081 31.636 31.700 0.029 0.000 0.775 37 W N 0.843 122.192 121.300 0.082 0.000 2.421 37 W HA -0.086 4.574 4.660 0.001 0.000 0.270 37 W C 1.624 178.160 176.519 0.028 0.000 1.233 37 W CA 1.458 58.820 57.345 0.029 0.000 1.226 37 W CB -2.484 26.989 29.460 0.022 0.000 1.121 37 W HN -0.042 nan 8.180 nan 0.000 0.579 38 T N -1.364 113.139 114.554 -0.086 0.000 3.051 38 T HA -0.165 4.185 4.350 0.001 0.000 0.269 38 T C 1.468 176.315 174.700 0.244 0.000 1.127 38 T CA 1.429 63.594 62.100 0.108 0.000 1.107 38 T CB -0.541 68.372 68.868 0.075 0.000 0.898 38 T HN 0.486 nan 8.240 nan 0.000 0.517 39 Q N 1.014 120.904 119.800 0.149 0.000 2.437 39 Q HA -0.033 4.308 4.340 0.001 0.000 0.210 39 Q C 2.505 178.519 176.000 0.023 0.000 0.972 39 Q CA 0.795 56.715 55.803 0.195 0.000 0.903 39 Q CB -0.324 28.479 28.738 0.109 0.000 0.967 39 Q HN 0.751 nan 8.270 nan 0.000 0.486 40 R N 0.134 120.532 120.500 -0.170 0.000 2.170 40 R HA -0.165 4.176 4.340 0.001 0.000 0.242 40 R C 0.910 176.862 176.300 -0.580 0.000 1.145 40 R CA 1.537 57.397 56.100 -0.399 0.000 0.984 40 R CB -0.420 29.559 30.300 -0.534 0.000 0.869 40 R HN 0.212 nan 8.270 nan 0.000 0.455 41 F N -0.459 119.209 119.950 -0.471 0.000 2.754 41 F HA 0.233 4.760 4.527 0.001 0.000 0.297 41 F C 0.697 175.910 175.800 -0.979 0.000 1.122 41 F CA 0.021 57.541 58.000 -0.802 0.000 1.400 41 F CB 0.274 38.515 39.000 -1.265 0.000 1.117 41 F HN -0.117 nan 8.300 nan 0.000 0.587 42 F N -0.226 119.592 119.950 -0.219 0.000 2.668 42 F HA 0.229 4.757 4.527 0.001 0.000 0.301 42 F C 1.469 177.102 175.800 -0.279 0.000 1.106 42 F CA -0.759 56.904 58.000 -0.562 0.000 1.289 42 F CB -0.834 37.735 39.000 -0.718 0.000 1.006 42 F HN -0.010 nan 8.300 nan 0.000 0.535 43 E N 0.152 120.332 120.200 -0.035 0.000 2.267 43 E HA -0.189 4.161 4.350 0.001 0.000 0.197 43 E C 2.127 178.791 176.600 0.106 0.000 0.998 43 E CA 1.527 57.948 56.400 0.036 0.000 0.830 43 E CB -0.136 29.562 29.700 -0.003 0.000 0.751 43 E HN 0.391 nan 8.360 nan 0.000 0.491 44 S N 0.092 115.880 115.700 0.146 0.000 2.561 44 S HA -0.044 4.426 4.470 0.001 0.000 0.225 44 S C 1.448 176.282 174.600 0.391 0.000 0.977 44 S CA 0.144 58.483 58.200 0.232 0.000 0.926 44 S CB -0.202 63.130 63.200 0.220 0.000 0.769 44 S HN 0.084 nan 8.310 nan 0.000 0.533 45 F N 2.763 122.778 119.950 0.108 0.000 2.661 45 F HA 0.369 4.897 4.527 0.001 0.000 0.298 45 F C 1.988 177.822 175.800 0.057 0.000 1.137 45 F CA -0.239 57.814 58.000 0.089 0.000 1.454 45 F CB -0.901 38.162 39.000 0.104 0.000 1.103 45 F HN 0.525 nan 8.300 nan 0.000 0.577 46 G N -0.157 108.783 108.800 0.233 0.000 2.516 46 G HA2 -0.230 3.731 3.960 0.001 0.000 0.220 46 G HA3 -0.230 3.731 3.960 0.001 0.000 0.220 46 G C -0.901 174.068 174.900 0.115 0.000 1.165 46 G CA -0.350 44.829 45.100 0.132 0.000 1.013 46 G HN 0.140 nan 8.290 nan 0.000 0.590 47 D N 1.303 121.753 120.400 0.083 0.000 2.338 47 D HA 0.478 5.119 4.640 0.001 0.000 0.255 47 D C 1.059 177.399 176.300 0.067 0.000 1.237 47 D CA 0.103 54.141 54.000 0.062 0.000 0.883 47 D CB 0.138 40.963 40.800 0.041 0.000 1.087 47 D HN 0.450 nan 8.370 nan 0.000 0.485 48 L N 3.228 124.489 121.223 0.063 0.000 3.288 48 L HA 0.097 4.438 4.340 0.001 0.000 0.293 48 L C 1.785 178.676 176.870 0.035 0.000 1.294 48 L CA -0.203 54.670 54.840 0.055 0.000 1.006 48 L CB 0.232 42.335 42.059 0.074 0.000 1.407 48 L HN 0.364 nan 8.230 nan 0.000 0.592 49 S N -1.069 114.648 115.700 0.029 0.000 2.428 49 S HA -0.024 4.447 4.470 0.001 0.000 0.230 49 S C 0.966 175.574 174.600 0.012 0.000 1.014 49 S CA 0.950 59.162 58.200 0.021 0.000 0.957 49 S CB -0.212 63.000 63.200 0.019 0.000 0.784 49 S HN 0.512 nan 8.310 nan 0.000 0.499 50 T N -3.899 110.660 114.554 0.008 0.000 2.816 50 T HA 0.567 4.917 4.350 0.001 0.000 0.299 50 T C -2.834 171.862 174.700 -0.008 0.000 1.230 50 T CA -1.489 60.609 62.100 -0.002 0.000 1.007 50 T CB 1.197 70.063 68.868 -0.002 0.000 1.289 50 T HN -0.227 nan 8.240 nan 0.000 0.508 51 P HA -0.058 nan 4.420 nan 0.000 0.215 51 P C 1.030 178.318 177.300 -0.020 0.000 1.153 51 P CA 1.093 64.177 63.100 -0.027 0.000 0.853 51 P CB -0.001 31.677 31.700 -0.037 0.000 0.788 52 D N -0.847 119.543 120.400 -0.016 0.000 2.117 52 D HA -0.123 4.517 4.640 0.001 0.000 0.197 52 D C 2.005 178.301 176.300 -0.006 0.000 0.987 52 D CA 1.607 55.599 54.000 -0.012 0.000 0.829 52 D CB -0.655 40.139 40.800 -0.011 0.000 0.961 52 D HN 0.044 nan 8.370 nan 0.000 0.460 53 A N 0.654 123.474 122.820 -0.001 0.000 1.902 53 A HA -0.135 4.185 4.320 0.001 0.000 0.217 53 A C 2.568 180.160 177.584 0.013 0.000 1.181 53 A CA 1.289 53.331 52.037 0.008 0.000 0.623 53 A CB -0.712 18.297 19.000 0.015 0.000 0.818 53 A HN 0.144 nan 8.150 nan 0.000 0.443 54 V N 0.133 120.052 119.914 0.009 0.000 2.261 54 V HA -0.283 3.837 4.120 0.001 0.000 0.246 54 V C 2.661 178.756 176.094 0.002 0.000 1.047 54 V CA 2.018 64.325 62.300 0.011 0.000 1.015 54 V CB -0.729 31.092 31.823 -0.003 0.000 0.642 54 V HN 0.511 nan 8.190 nan 0.000 0.446 55 M N 0.634 120.229 119.600 -0.009 0.000 2.213 55 M HA -0.042 4.439 4.480 0.001 0.000 0.263 55 M C 2.129 178.423 176.300 -0.010 0.000 1.062 55 M CA 1.932 57.224 55.300 -0.013 0.000 1.105 55 M CB -1.606 30.982 32.600 -0.019 0.000 1.385 55 M HN 0.465 nan 8.290 nan 0.000 0.417 56 G N -0.023 108.773 108.800 -0.007 0.000 2.939 56 G HA2 -0.085 3.876 3.960 0.001 0.000 0.210 56 G HA3 -0.085 3.876 3.960 0.001 0.000 0.210 56 G C 0.682 175.577 174.900 -0.008 0.000 1.160 56 G CA -0.247 44.849 45.100 -0.008 0.000 0.770 56 G HN 0.392 nan 8.290 nan 0.000 0.543 57 N N 1.578 120.277 118.700 -0.001 0.000 2.438 57 N HA 0.072 4.812 4.740 0.001 0.000 0.267 57 N C -1.085 174.406 175.510 -0.031 0.000 1.222 57 N CA -1.394 51.655 53.050 -0.003 0.000 0.930 57 N CB 2.052 40.558 38.487 0.033 0.000 1.083 57 N HN 0.005 nan 8.380 nan 0.000 0.476 58 P HA -0.109 nan 4.420 nan 0.000 0.220 58 P C 0.650 177.870 177.300 -0.133 0.000 1.148 58 P CA 1.254 64.312 63.100 -0.071 0.000 0.803 58 P CB 0.514 32.178 31.700 -0.060 0.000 0.782 59 K N -0.334 119.933 120.400 -0.223 0.000 2.103 59 K HA -0.029 4.292 4.320 0.001 0.000 0.204 59 K C 2.161 178.456 176.600 -0.509 0.000 1.052 59 K CA 0.851 56.808 56.287 -0.550 0.000 0.945 59 K CB -0.577 31.413 32.500 -0.850 0.000 0.722 59 K HN -0.052 nan 8.250 nan 0.000 0.443 60 V N 1.984 121.815 119.914 -0.138 0.000 2.261 60 V HA -0.290 3.830 4.120 0.001 0.000 0.246 60 V C 1.945 178.053 176.094 0.024 0.000 1.047 60 V CA 1.801 64.144 62.300 0.073 0.000 1.015 60 V CB -0.373 31.491 31.823 0.068 0.000 0.642 60 V HN 0.295 nan 8.190 nan 0.000 0.446 61 K N 0.554 120.942 120.400 -0.020 0.000 2.032 61 K HA -0.170 4.150 4.320 0.001 0.000 0.209 61 K C 2.299 178.893 176.600 -0.010 0.000 1.048 61 K CA 1.630 57.907 56.287 -0.016 0.000 0.927 61 K CB -0.541 31.944 32.500 -0.025 0.000 0.712 61 K HN 0.468 nan 8.250 nan 0.000 0.441 62 A N 1.078 123.878 122.820 -0.034 0.000 1.908 62 A HA -0.238 4.082 4.320 0.001 0.000 0.218 62 A C 2.012 179.628 177.584 0.054 0.000 1.181 62 A CA 1.909 53.939 52.037 -0.011 0.000 0.627 62 A CB -0.748 18.220 19.000 -0.054 0.000 0.818 62 A HN 0.378 nan 8.150 nan 0.000 0.445 63 H N -0.453 118.616 119.070 -0.001 0.000 2.389 63 H HA 0.021 4.577 4.556 0.001 0.000 0.299 63 H C 2.181 177.565 175.328 0.093 0.000 1.081 63 H CA 1.598 57.717 56.048 0.118 0.000 1.345 63 H CB -0.528 29.415 29.762 0.301 0.000 1.393 63 H HN 0.348 nan 8.280 nan 0.000 0.520 64 G N 0.317 109.127 108.800 0.018 0.000 2.422 64 G HA2 -0.247 3.714 3.960 0.001 0.000 0.218 64 G HA3 -0.247 3.714 3.960 0.001 0.000 0.218 64 G C 1.589 176.470 174.900 -0.032 0.000 1.146 64 G CA 0.731 45.810 45.100 -0.035 0.000 0.769 64 G HN 0.385 nan 8.290 nan 0.000 0.547 65 K N 0.191 120.585 120.400 -0.010 0.000 2.057 65 K HA -0.029 4.292 4.320 0.001 0.000 0.206 65 K C 2.410 179.025 176.600 0.025 0.000 1.050 65 K CA 1.158 57.454 56.287 0.014 0.000 0.935 65 K CB -0.123 32.388 32.500 0.019 0.000 0.715 65 K HN 0.245 nan 8.250 nan 0.000 0.439 66 K N 1.131 121.528 120.400 -0.006 0.000 2.026 66 K HA -0.127 4.194 4.320 0.001 0.000 0.208 66 K C 2.029 178.630 176.600 0.002 0.000 1.048 66 K CA 1.217 57.507 56.287 0.005 0.000 0.929 66 K CB 0.026 32.529 32.500 0.006 0.000 0.713 66 K HN -0.078 nan 8.250 nan 0.000 0.439 67 V N 1.848 121.700 119.914 -0.103 0.000 2.261 67 V HA -0.253 3.868 4.120 0.001 0.000 0.246 67 V C 2.393 178.548 176.094 0.102 0.000 1.047 67 V CA 1.406 63.690 62.300 -0.025 0.000 1.015 67 V CB -0.338 31.413 31.823 -0.120 0.000 0.642 67 V HN 0.411 nan 8.190 nan 0.000 0.446 68 L N 0.332 121.616 121.223 0.101 0.000 2.201 68 L HA -0.059 4.281 4.340 0.001 0.000 0.212 68 L C 2.475 179.542 176.870 0.327 0.000 1.105 68 L CA 1.880 56.852 54.840 0.221 0.000 0.775 68 L CB -1.307 40.847 42.059 0.160 0.000 0.913 68 L HN 0.496 nan 8.230 nan 0.000 0.440 69 G N -0.616 108.315 108.800 0.218 0.000 2.418 69 G HA2 -0.245 3.715 3.960 0.001 0.000 0.217 69 G HA3 -0.245 3.715 3.960 0.001 0.000 0.217 69 G C 1.730 176.761 174.900 0.218 0.000 1.158 69 G CA 0.792 46.018 45.100 0.211 0.000 0.771 69 G HN 0.487 nan 8.290 nan 0.000 0.545 70 A N 0.442 123.389 122.820 0.213 0.000 1.902 70 A HA 0.071 4.392 4.320 0.001 0.000 0.217 70 A C 2.162 179.933 177.584 0.311 0.000 1.181 70 A CA 1.549 53.722 52.037 0.227 0.000 0.623 70 A CB -0.588 18.562 19.000 0.251 0.000 0.818 70 A HN 0.412 nan 8.150 nan 0.000 0.443 71 F N 0.903 120.964 119.950 0.185 0.000 2.091 71 F HA -0.204 4.323 4.527 0.001 0.000 0.299 71 F C 2.706 178.530 175.800 0.041 0.000 1.103 71 F CA 2.007 60.087 58.000 0.134 0.000 1.228 71 F CB -0.465 38.564 39.000 0.050 0.000 0.984 71 F HN 0.234 nan 8.300 nan 0.000 0.477 72 S N 0.004 115.861 115.700 0.262 0.000 2.359 72 S HA -0.225 4.245 4.470 0.001 0.000 0.224 72 S C 1.768 176.361 174.600 -0.012 0.000 1.035 72 S CA 1.888 60.192 58.200 0.174 0.000 1.018 72 S CB -0.632 62.908 63.200 0.567 0.000 0.876 72 S HN 0.525 nan 8.310 nan 0.000 0.448 73 D N 0.532 120.961 120.400 0.049 0.000 2.178 73 D HA 0.004 4.644 4.640 0.001 0.000 0.202 73 D C 2.031 178.304 176.300 -0.045 0.000 0.974 73 D CA 1.119 55.124 54.000 0.008 0.000 0.841 73 D CB -0.960 39.865 40.800 0.041 0.000 0.953 73 D HN 0.545 nan 8.370 nan 0.000 0.478 74 G N 0.532 109.275 108.800 -0.096 0.000 2.443 74 G HA2 -0.179 3.781 3.960 0.001 0.000 0.219 74 G HA3 -0.179 3.781 3.960 0.001 0.000 0.219 74 G C 1.481 176.252 174.900 -0.216 0.000 1.131 74 G CA 0.064 45.098 45.100 -0.111 0.000 0.775 74 G HN 0.169 nan 8.290 nan 0.000 0.547 75 L N 1.046 122.036 121.223 -0.389 0.000 2.362 75 L HA 0.170 4.511 4.340 0.001 0.000 0.219 75 L C 2.936 179.598 176.870 -0.346 0.000 1.134 75 L CA 1.101 55.675 54.840 -0.444 0.000 0.807 75 L CB -0.507 41.185 42.059 -0.611 0.000 0.927 75 L HN 0.282 nan 8.230 nan 0.000 0.447 76 A N -1.959 120.626 122.820 -0.392 0.000 2.072 76 A HA -0.075 4.245 4.320 0.001 0.000 0.216 76 A C 1.043 178.174 177.584 -0.754 0.000 1.156 76 A CA 0.631 52.343 52.037 -0.542 0.000 0.701 76 A CB -0.640 17.980 19.000 -0.633 0.000 0.816 76 A HN 0.575 nan 8.150 nan 0.000 0.458 77 H N -0.831 118.143 119.070 -0.159 0.000 2.490 77 H HA 0.303 4.859 4.556 0.001 0.000 0.285 77 H C 0.852 176.102 175.328 -0.130 0.000 1.127 77 H CA -0.667 55.295 56.048 -0.143 0.000 0.993 77 H CB 0.437 30.092 29.762 -0.178 0.000 1.653 77 H HN 0.160 nan 8.280 nan 0.000 0.557 78 L N 0.734 121.892 121.223 -0.108 0.000 2.129 78 L HA -0.200 4.140 4.340 0.001 0.000 0.212 78 L C 1.329 178.162 176.870 -0.062 0.000 1.087 78 L CA 1.655 56.430 54.840 -0.108 0.000 0.757 78 L CB -0.378 41.588 42.059 -0.156 0.000 0.896 78 L HN 0.467 nan 8.230 nan 0.000 0.434 79 D N -1.375 118.998 120.400 -0.045 0.000 2.347 79 D HA -0.063 4.578 4.640 0.001 0.000 0.215 79 D C 0.800 177.092 176.300 -0.013 0.000 0.976 79 D CA 0.546 54.531 54.000 -0.025 0.000 0.884 79 D CB 0.019 40.804 40.800 -0.025 0.000 0.915 79 D HN 0.238 nan 8.370 nan 0.000 0.526 80 N N -0.049 118.649 118.700 -0.002 0.000 2.646 80 N HA 0.115 4.855 4.740 0.001 0.000 0.296 80 N C 0.669 176.167 175.510 -0.020 0.000 1.886 80 N CA -0.031 53.008 53.050 -0.019 0.000 0.855 80 N CB -0.021 38.450 38.487 -0.027 0.000 1.336 80 N HN -0.094 nan 8.380 nan 0.000 0.496 81 L N 0.071 121.300 121.223 0.010 0.000 2.093 81 L HA -0.024 4.317 4.340 0.001 0.000 0.208 81 L C 2.051 178.990 176.870 0.114 0.000 1.085 81 L CA 0.989 55.891 54.840 0.104 0.000 0.755 81 L CB -0.079 42.051 42.059 0.117 0.000 0.904 81 L HN 0.284 nan 8.230 nan 0.000 0.435 82 K N 0.022 120.418 120.400 -0.007 0.000 2.063 82 K HA -0.140 4.180 4.320 0.001 0.000 0.208 82 K C 2.111 178.705 176.600 -0.011 0.000 1.048 82 K CA 1.404 57.646 56.287 -0.076 0.000 0.928 82 K CB -0.440 31.857 32.500 -0.339 0.000 0.713 82 K HN 0.395 nan 8.250 nan 0.000 0.442 83 G N 0.106 108.877 108.800 -0.048 0.000 2.402 83 G HA2 -0.205 3.755 3.960 0.001 0.000 0.216 83 G HA3 -0.205 3.755 3.960 0.001 0.000 0.216 83 G C 1.442 176.272 174.900 -0.116 0.000 1.162 83 G CA 1.131 46.196 45.100 -0.058 0.000 0.777 83 G HN 0.219 nan 8.290 nan 0.000 0.539 84 T N 0.765 115.196 114.554 -0.205 0.000 2.788 84 T HA -0.051 4.299 4.350 0.001 0.000 0.268 84 T C 1.517 175.915 174.700 -0.504 0.000 1.044 84 T CA 0.846 62.683 62.100 -0.438 0.000 1.139 84 T CB -0.237 68.276 68.868 -0.591 0.000 0.867 84 T HN 0.238 nan 8.240 nan 0.000 0.454 85 F N 0.382 120.291 119.950 -0.069 0.000 2.653 85 F HA 0.552 5.079 4.527 0.001 0.000 0.304 85 F C 1.965 177.767 175.800 0.004 0.000 1.092 85 F CA -0.848 57.123 58.000 -0.048 0.000 1.279 85 F CB -0.427 38.522 39.000 -0.085 0.000 1.044 85 F HN 0.067 nan 8.300 nan 0.000 0.564 86 A N 0.007 122.910 122.820 0.138 0.000 1.883 86 A HA -0.191 4.130 4.320 0.001 0.000 0.217 86 A C 2.286 179.942 177.584 0.121 0.000 1.186 86 A CA 2.573 54.703 52.037 0.155 0.000 0.624 86 A CB -1.106 17.966 19.000 0.120 0.000 0.822 86 A HN 0.306 nan 8.150 nan 0.000 0.444 87 T N 0.180 114.781 114.554 0.078 0.000 2.821 87 T HA -0.022 4.328 4.350 0.001 0.000 0.267 87 T C 1.798 176.563 174.700 0.109 0.000 1.046 87 T CA 1.249 63.389 62.100 0.066 0.000 1.139 87 T CB -0.301 68.585 68.868 0.031 0.000 0.871 87 T HN 0.327 nan 8.240 nan 0.000 0.454 88 L N 0.865 122.182 121.223 0.157 0.000 2.141 88 L HA -0.079 4.262 4.340 0.001 0.000 0.209 88 L C 2.868 179.914 176.870 0.294 0.000 1.094 88 L CA 0.853 55.846 54.840 0.255 0.000 0.763 88 L CB -0.443 41.796 42.059 0.299 0.000 0.908 88 L HN 0.300 nan 8.230 nan 0.000 0.437 89 S N -0.127 115.696 115.700 0.206 0.000 2.356 89 S HA -0.223 4.247 4.470 0.001 0.000 0.223 89 S C 1.791 176.468 174.600 0.127 0.000 1.032 89 S CA 1.549 59.878 58.200 0.214 0.000 1.005 89 S CB -0.091 63.249 63.200 0.232 0.000 0.867 89 S HN 0.446 nan 8.310 nan 0.000 0.449 90 E N 0.365 120.616 120.200 0.085 0.000 2.085 90 E HA -0.171 4.179 4.350 0.001 0.000 0.194 90 E C 2.139 178.725 176.600 -0.023 0.000 0.994 90 E CA 1.382 57.790 56.400 0.013 0.000 0.801 90 E CB -0.353 29.364 29.700 0.027 0.000 0.743 90 E HN 0.464 nan 8.360 nan 0.000 0.453 91 L N 0.737 121.977 121.223 0.029 0.000 2.012 91 L HA -0.206 4.135 4.340 0.001 0.000 0.210 91 L C 2.062 178.875 176.870 -0.095 0.000 1.073 91 L CA 2.018 56.841 54.840 -0.029 0.000 0.748 91 L CB -0.421 41.638 42.059 -0.001 0.000 0.891 91 L HN 0.077 nan 8.230 nan 0.000 0.431 92 H N -1.943 117.113 119.070 -0.024 0.000 2.421 92 H HA -0.184 4.372 4.556 0.001 0.000 0.298 92 H C 2.360 177.598 175.328 -0.151 0.000 1.087 92 H CA 1.811 57.880 56.048 0.035 0.000 1.330 92 H CB -0.520 29.456 29.762 0.357 0.000 1.388 92 H HN 0.585 nan 8.280 nan 0.000 0.526 93 C N 0.303 119.359 119.300 -0.407 0.000 2.587 93 C HA -0.079 4.381 4.460 0.001 0.000 0.282 93 C C 2.249 177.005 174.990 -0.390 0.000 1.277 93 C CA 0.967 59.508 59.018 -0.795 0.000 1.702 93 C CB -0.440 26.536 27.740 -1.273 0.000 2.113 93 C HN 0.538 nan 8.230 nan 0.000 0.490 94 D N 0.300 120.533 120.400 -0.279 0.000 2.183 94 D HA -0.035 4.606 4.640 0.001 0.000 0.203 94 D C 2.154 178.299 176.300 -0.259 0.000 0.969 94 D CA 1.087 54.992 54.000 -0.158 0.000 0.842 94 D CB -0.238 40.544 40.800 -0.030 0.000 0.957 94 D HN 0.494 nan 8.370 nan 0.000 0.484 95 K N -0.147 120.043 120.400 -0.351 0.000 2.306 95 K HA 0.246 4.566 4.320 0.001 0.000 0.200 95 K C 2.186 178.445 176.600 -0.568 0.000 1.083 95 K CA 0.067 56.143 56.287 -0.353 0.000 0.959 95 K CB 0.128 32.533 32.500 -0.159 0.000 0.994 95 K HN 0.150 nan 8.250 nan 0.000 0.492 96 L N 0.560 121.485 121.223 -0.496 0.000 2.375 96 L HA 0.073 4.413 4.340 0.001 0.000 0.215 96 L C -0.229 176.492 176.870 -0.248 0.000 1.108 96 L CA 0.247 54.889 54.840 -0.331 0.000 0.830 96 L CB -0.570 41.315 42.059 -0.291 0.000 0.959 96 L HN 0.333 nan 8.230 nan 0.000 0.457 97 H N -0.944 118.156 119.070 0.050 0.000 2.756 97 H HA -0.099 4.458 4.556 0.001 0.000 0.315 97 H C -0.365 175.106 175.328 0.239 0.000 1.210 97 H CA 0.107 56.230 56.048 0.126 0.000 1.150 97 H CB -2.215 27.615 29.762 0.113 0.000 1.463 97 H HN 0.084 nan 8.280 nan 0.000 0.427 98 V N 1.528 121.564 119.914 0.202 0.000 2.364 98 V HA 0.054 4.174 4.120 0.001 0.000 0.272 98 V C 0.973 177.128 176.094 0.102 0.000 1.036 98 V CA -0.584 61.736 62.300 0.032 0.000 0.880 98 V CB 1.837 33.519 31.823 -0.236 0.000 0.991 98 V HN 0.297 nan 8.190 nan 0.000 0.460 99 D N 7.678 128.136 120.400 0.096 0.000 2.450 99 D HA 0.083 4.724 4.640 0.001 0.000 0.247 99 D C -1.539 174.510 176.300 -0.418 0.000 1.162 99 D CA -1.659 52.303 54.000 -0.064 0.000 0.879 99 D CB 1.873 42.690 40.800 0.029 0.000 1.163 99 D HN 0.234 nan 8.370 nan 0.000 0.472 100 P HA -0.114 nan 4.420 nan 0.000 0.225 100 P C 0.916 177.915 177.300 -0.502 0.000 1.148 100 P CA 0.649 63.281 63.100 -0.780 0.000 0.779 100 P CB 0.303 31.694 31.700 -0.515 0.000 0.780 101 E N 0.715 120.737 120.200 -0.298 0.000 2.160 101 E HA -0.209 4.142 4.350 0.001 0.000 0.195 101 E C 1.504 178.002 176.600 -0.170 0.000 0.991 101 E CA 1.552 57.858 56.400 -0.157 0.000 0.810 101 E CB -1.114 28.544 29.700 -0.071 0.000 0.742 101 E HN 0.262 nan 8.360 nan 0.000 0.466 102 N N -0.975 117.566 118.700 -0.265 0.000 2.205 102 N HA -0.142 4.598 4.740 0.001 0.000 0.186 102 N C 1.158 176.583 175.510 -0.141 0.000 1.015 102 N CA 1.330 54.262 53.050 -0.196 0.000 0.862 102 N CB -0.217 38.133 38.487 -0.230 0.000 0.986 102 N HN 0.166 nan 8.380 nan 0.000 0.429 103 F N 0.892 120.811 119.950 -0.052 0.000 2.186 103 F HA 0.010 4.538 4.527 0.001 0.000 0.299 103 F C 2.189 177.952 175.800 -0.062 0.000 1.090 103 F CA 0.756 58.711 58.000 -0.075 0.000 1.307 103 F CB -0.589 38.339 39.000 -0.120 0.000 1.019 103 F HN -0.072 nan 8.300 nan 0.000 0.489 104 R N 0.193 120.741 120.500 0.080 0.000 2.073 104 R HA -0.048 4.293 4.340 0.001 0.000 0.229 104 R C 2.238 178.531 176.300 -0.012 0.000 1.120 104 R CA 0.997 57.116 56.100 0.032 0.000 0.967 104 R CB -0.630 29.670 30.300 0.000 0.000 0.862 104 R HN 0.274 nan 8.270 nan 0.000 0.436 105 L N 0.290 121.467 121.223 -0.078 0.000 2.017 105 L HA -0.190 4.151 4.340 0.001 0.000 0.208 105 L C 2.336 179.183 176.870 -0.037 0.000 1.073 105 L CA 0.838 55.571 54.840 -0.178 0.000 0.745 105 L CB -0.502 41.342 42.059 -0.359 0.000 0.894 105 L HN 0.197 nan 8.230 nan 0.000 0.432 106 L N 0.370 121.601 121.223 0.014 0.000 2.046 106 L HA -0.091 4.250 4.340 0.001 0.000 0.208 106 L C 2.344 179.224 176.870 0.017 0.000 1.077 106 L CA 2.119 56.983 54.840 0.040 0.000 0.747 106 L CB -1.034 41.069 42.059 0.073 0.000 0.896 106 L HN 0.141 nan 8.230 nan 0.000 0.432 107 G N -0.868 107.952 108.800 0.032 0.000 2.422 107 G HA2 -0.293 3.668 3.960 0.001 0.000 0.218 107 G HA3 -0.293 3.668 3.960 0.001 0.000 0.218 107 G C 1.436 176.368 174.900 0.054 0.000 1.146 107 G CA 0.807 45.929 45.100 0.038 0.000 0.769 107 G HN 0.447 nan 8.290 nan 0.000 0.547 108 N N 0.247 118.982 118.700 0.058 0.000 2.216 108 N HA -0.066 4.674 4.740 0.001 0.000 0.183 108 N C 2.332 177.892 175.510 0.082 0.000 1.017 108 N CA 0.842 53.941 53.050 0.082 0.000 0.861 108 N CB -0.360 38.179 38.487 0.086 0.000 0.986 108 N HN 0.182 nan 8.380 nan 0.000 0.428 109 V N 1.376 121.340 119.914 0.083 0.000 2.407 109 V HA -0.158 3.962 4.120 0.001 0.000 0.248 109 V C 2.326 178.419 176.094 -0.002 0.000 1.055 109 V CA 0.918 63.255 62.300 0.061 0.000 1.049 109 V CB -0.481 31.393 31.823 0.086 0.000 0.662 109 V HN 0.193 nan 8.190 nan 0.000 0.455 110 L N 0.021 121.228 121.223 -0.026 0.000 2.017 110 L HA -0.109 4.232 4.340 0.001 0.000 0.208 110 L C 2.368 179.190 176.870 -0.079 0.000 1.073 110 L CA 1.871 56.664 54.840 -0.078 0.000 0.745 110 L CB -0.546 41.428 42.059 -0.142 0.000 0.894 110 L HN 0.120 nan 8.230 nan 0.000 0.432 111 V N -1.060 118.848 119.914 -0.010 0.000 2.332 111 V HA -0.366 3.754 4.120 0.001 0.000 0.248 111 V C 2.647 178.673 176.094 -0.113 0.000 1.055 111 V CA 1.953 64.254 62.300 0.002 0.000 1.038 111 V CB -0.837 31.096 31.823 0.183 0.000 0.651 111 V HN 0.654 nan 8.190 nan 0.000 0.450 112 C N -0.811 118.470 119.300 -0.032 0.000 2.425 112 C HA -0.103 4.358 4.460 0.001 0.000 0.277 112 C C 2.752 177.698 174.990 -0.073 0.000 1.280 112 C CA 0.797 59.795 59.018 -0.033 0.000 1.744 112 C CB -0.838 26.900 27.740 -0.004 0.000 1.989 112 C HN 0.445 nan 8.230 nan 0.000 0.491 113 V N 0.993 120.856 119.914 -0.084 0.000 2.295 113 V HA -0.220 3.900 4.120 0.001 0.000 0.246 113 V C 2.347 178.366 176.094 -0.125 0.000 1.049 113 V CA 1.862 64.128 62.300 -0.057 0.000 1.024 113 V CB -0.594 31.174 31.823 -0.091 0.000 0.648 113 V HN 0.554 nan 8.190 nan 0.000 0.447 114 L N 0.008 121.050 121.223 -0.303 0.000 2.046 114 L HA -0.177 4.164 4.340 0.001 0.000 0.208 114 L C 2.759 179.335 176.870 -0.490 0.000 1.077 114 L CA 1.613 56.213 54.840 -0.400 0.000 0.747 114 L CB -0.897 40.739 42.059 -0.706 0.000 0.896 114 L HN 0.371 nan 8.230 nan 0.000 0.432 115 A N -0.901 121.485 122.820 -0.723 0.000 1.908 115 A HA -0.292 4.028 4.320 0.001 0.000 0.218 115 A C 2.284 179.855 177.584 -0.021 0.000 1.181 115 A CA 1.858 53.698 52.037 -0.328 0.000 0.627 115 A CB -1.012 17.948 19.000 -0.066 0.000 0.818 115 A HN 0.536 nan 8.150 nan 0.000 0.445 116 H N -1.934 117.074 119.070 -0.103 0.000 2.357 116 H HA -0.180 4.376 4.556 0.001 0.000 0.301 116 H C 2.158 177.419 175.328 -0.111 0.000 1.082 116 H CA 2.033 58.041 56.048 -0.067 0.000 1.342 116 H CB -0.024 29.708 29.762 -0.049 0.000 1.389 116 H HN 0.640 nan 8.280 nan 0.000 0.511 117 H N -0.807 118.044 119.070 -0.366 0.000 2.321 117 H HA -0.087 4.469 4.556 0.001 0.000 0.300 117 H C 1.584 176.502 175.328 -0.684 0.000 1.087 117 H CA 2.031 57.710 56.048 -0.615 0.000 1.319 117 H CB -0.123 29.137 29.762 -0.837 0.000 1.379 117 H HN 0.294 nan 8.280 nan 0.000 0.501 118 F N -0.706 119.228 119.950 -0.027 0.000 2.746 118 F HA 0.210 4.738 4.527 0.001 0.000 0.297 118 F C 1.954 177.774 175.800 0.032 0.000 1.113 118 F CA 0.577 58.585 58.000 0.012 0.000 1.367 118 F CB -0.110 38.932 39.000 0.071 0.000 1.111 118 F HN 0.331 nan 8.300 nan 0.000 0.590 119 G N 1.839 110.722 108.800 0.137 0.000 2.611 119 G HA2 -0.468 3.492 3.960 0.001 0.000 0.301 119 G HA3 -0.468 3.492 3.960 0.001 0.000 0.301 119 G C 1.387 176.403 174.900 0.193 0.000 1.233 119 G CA 0.762 45.932 45.100 0.117 0.000 0.993 119 G HN 0.453 nan 8.290 nan 0.000 0.553 120 K N 1.113 121.594 120.400 0.135 0.000 2.281 120 K HA -0.062 4.259 4.320 0.001 0.000 0.203 120 K C 1.979 178.663 176.600 0.140 0.000 1.046 120 K CA 2.264 58.625 56.287 0.122 0.000 0.938 120 K CB -0.287 32.260 32.500 0.078 0.000 0.737 120 K HN 0.713 nan 8.250 nan 0.000 0.458 121 E N 0.326 120.635 120.200 0.181 0.000 2.338 121 E HA -0.117 4.234 4.350 0.001 0.000 0.197 121 E C 0.159 176.868 176.600 0.183 0.000 1.007 121 E CA 0.298 56.794 56.400 0.161 0.000 0.849 121 E CB -0.157 29.647 29.700 0.172 0.000 0.774 121 E HN 0.260 nan 8.360 nan 0.000 0.506 122 F N 3.549 123.552 119.950 0.089 0.000 2.626 122 F HA 0.065 4.593 4.527 0.001 0.000 0.353 122 F C 0.524 176.361 175.800 0.062 0.000 1.230 122 F CA -0.620 57.419 58.000 0.065 0.000 1.298 122 F CB -0.462 38.603 39.000 0.110 0.000 1.670 122 F HN -0.188 nan 8.300 nan 0.000 0.633 123 T N 1.715 116.195 114.554 -0.123 0.000 2.766 123 T HA 0.197 4.548 4.350 0.001 0.000 0.295 123 T C -1.544 173.038 174.700 -0.196 0.000 1.024 123 T CA -1.392 60.646 62.100 -0.103 0.000 1.018 123 T CB 0.996 69.828 68.868 -0.059 0.000 1.002 123 T HN 0.170 nan 8.240 nan 0.000 0.532 124 P HA -0.052 nan 4.420 nan 0.000 0.215 124 P C -1.430 175.802 177.300 -0.113 0.000 1.157 124 P CA 1.425 64.472 63.100 -0.088 0.000 0.874 124 P CB -1.203 30.478 31.700 -0.032 0.000 0.790 125 P HA -0.068 nan 4.420 nan 0.000 0.217 125 P C 1.630 178.862 177.300 -0.114 0.000 1.151 125 P CA 0.971 64.022 63.100 -0.082 0.000 0.828 125 P CB -0.484 31.182 31.700 -0.057 0.000 0.788 126 V N 0.328 120.137 119.914 -0.176 0.000 2.358 126 V HA -0.254 3.866 4.120 0.001 0.000 0.246 126 V C 2.844 178.768 176.094 -0.282 0.000 1.047 126 V CA 1.897 64.084 62.300 -0.187 0.000 1.035 126 V CB -1.309 30.378 31.823 -0.226 0.000 0.658 126 V HN 0.176 nan 8.190 nan 0.000 0.452 127 Q N 0.309 119.759 119.800 -0.583 0.000 2.030 127 Q HA -0.263 4.077 4.340 0.001 0.000 0.204 127 Q C 2.279 178.263 176.000 -0.026 0.000 0.986 127 Q CA 2.347 57.899 55.803 -0.418 0.000 0.843 127 Q CB -0.355 28.210 28.738 -0.289 0.000 0.904 127 Q HN 0.600 nan 8.270 nan 0.000 0.420 128 A N 0.855 123.649 122.820 -0.043 0.000 1.917 128 A HA -0.209 4.112 4.320 0.001 0.000 0.219 128 A C 2.308 179.899 177.584 0.011 0.000 1.182 128 A CA 2.074 54.111 52.037 0.001 0.000 0.633 128 A CB -1.141 17.848 19.000 -0.018 0.000 0.819 128 A HN 0.619 nan 8.150 nan 0.000 0.448 129 A N -1.661 121.150 122.820 -0.016 0.000 1.877 129 A HA -0.089 4.232 4.320 0.001 0.000 0.216 129 A C 2.104 179.646 177.584 -0.070 0.000 1.186 129 A CA 1.581 53.578 52.037 -0.067 0.000 0.620 129 A CB -0.844 18.093 19.000 -0.105 0.000 0.822 129 A HN 0.581 nan 8.150 nan 0.000 0.443 130 Y N 0.288 120.612 120.300 0.041 0.000 2.274 130 Y HA -0.206 4.344 4.550 0.001 0.000 0.290 130 Y C 2.850 178.826 175.900 0.126 0.000 1.145 130 Y CA 1.676 59.858 58.100 0.136 0.000 1.203 130 Y CB -0.043 38.596 38.460 0.297 0.000 0.984 130 Y HN 0.331 nan 8.280 nan 0.000 0.533 131 Q N 0.509 120.444 119.800 0.224 0.000 2.084 131 Q HA -0.201 4.140 4.340 0.001 0.000 0.202 131 Q C 2.040 178.095 176.000 0.092 0.000 0.978 131 Q CA 1.445 57.340 55.803 0.154 0.000 0.844 131 Q CB -0.296 28.511 28.738 0.115 0.000 0.898 131 Q HN 0.521 nan 8.270 nan 0.000 0.426 132 K N 0.024 120.451 120.400 0.045 0.000 2.057 132 K HA -0.083 4.237 4.320 0.001 0.000 0.207 132 K C 2.233 178.830 176.600 -0.006 0.000 1.049 132 K CA 1.168 57.460 56.287 0.008 0.000 0.931 132 K CB -0.100 32.386 32.500 -0.024 0.000 0.714 132 K HN 0.002 nan 8.250 nan 0.000 0.440 133 V N 1.575 121.473 119.914 -0.025 0.000 2.307 133 V HA -0.222 3.899 4.120 0.001 0.000 0.245 133 V C 2.449 178.570 176.094 0.044 0.000 1.045 133 V CA 1.919 64.188 62.300 -0.051 0.000 1.024 133 V CB -0.488 31.249 31.823 -0.144 0.000 0.651 133 V HN 0.249 nan 8.190 nan 0.000 0.449 134 V N -0.652 119.352 119.914 0.149 0.000 2.407 134 V HA -0.128 3.992 4.120 0.001 0.000 0.248 134 V C 2.420 178.566 176.094 0.086 0.000 1.055 134 V CA 1.943 64.351 62.300 0.181 0.000 1.049 134 V CB -1.275 30.669 31.823 0.202 0.000 0.662 134 V HN 0.380 nan 8.190 nan 0.000 0.455 135 A N 1.300 124.157 122.820 0.061 0.000 1.930 135 A HA 0.113 4.433 4.320 0.001 0.000 0.217 135 A C 2.399 179.985 177.584 0.003 0.000 1.175 135 A CA 1.789 53.847 52.037 0.034 0.000 0.627 135 A CB -1.476 17.544 19.000 0.033 0.000 0.815 135 A HN 0.703 nan 8.150 nan 0.000 0.443 136 G N -0.434 108.359 108.800 -0.012 0.000 2.421 136 G HA2 -0.133 3.828 3.960 0.001 0.000 0.216 136 G HA3 -0.133 3.828 3.960 0.001 0.000 0.216 136 G C 1.506 176.356 174.900 -0.083 0.000 1.171 136 G CA 1.326 46.402 45.100 -0.040 0.000 0.775 136 G HN 0.314 nan 8.290 nan 0.000 0.543 137 V N 1.521 121.363 119.914 -0.120 0.000 2.358 137 V HA -0.089 4.031 4.120 0.001 0.000 0.246 137 V C 3.320 179.226 176.094 -0.314 0.000 1.047 137 V CA 1.907 64.027 62.300 -0.301 0.000 1.035 137 V CB -0.822 30.836 31.823 -0.276 0.000 0.658 137 V HN 0.478 nan 8.190 nan 0.000 0.452 138 A N 0.226 122.960 122.820 -0.144 0.000 1.908 138 A HA -0.255 4.066 4.320 0.001 0.000 0.218 138 A C 2.119 179.680 177.584 -0.039 0.000 1.181 138 A CA 2.135 54.135 52.037 -0.062 0.000 0.627 138 A CB -0.729 18.311 19.000 0.067 0.000 0.818 138 A HN 0.644 nan 8.150 nan 0.000 0.445 139 N N 0.024 118.705 118.700 -0.031 0.000 2.142 139 N HA -0.124 4.617 4.740 0.001 0.000 0.186 139 N C 2.022 177.540 175.510 0.012 0.000 1.023 139 N CA 1.244 54.297 53.050 0.005 0.000 0.852 139 N CB -0.240 38.248 38.487 0.002 0.000 0.998 139 N HN 0.494 nan 8.380 nan 0.000 0.424 140 A N 1.455 124.240 122.820 -0.057 0.000 1.933 140 A HA -0.046 4.275 4.320 0.001 0.000 0.218 140 A C 2.220 179.804 177.584 -0.001 0.000 1.175 140 A CA 0.899 52.924 52.037 -0.020 0.000 0.628 140 A CB -0.589 18.408 19.000 -0.005 0.000 0.814 140 A HN 0.170 nan 8.150 nan 0.000 0.444 141 L N -1.149 119.942 121.223 -0.219 0.000 2.291 141 L HA -0.063 4.278 4.340 0.001 0.000 0.214 141 L C 2.701 179.615 176.870 0.074 0.000 1.120 141 L CA 0.758 55.418 54.840 -0.300 0.000 0.799 141 L CB -0.191 41.221 42.059 -1.078 0.000 0.925 141 L HN 0.429 nan 8.230 nan 0.000 0.446 142 A N -1.801 121.099 122.820 0.133 0.000 2.195 142 A HA -0.129 4.191 4.320 0.001 0.000 0.210 142 A C 2.107 179.870 177.584 0.298 0.000 1.165 142 A CA 0.187 52.311 52.037 0.145 0.000 0.806 142 A CB -0.700 18.310 19.000 0.017 0.000 0.847 142 A HN 0.453 nan 8.150 nan 0.000 0.482 143 H N 0.628 119.804 119.070 0.176 0.000 2.353 143 H HA -0.084 4.473 4.556 0.001 0.000 0.298 143 H C 0.580 176.026 175.328 0.196 0.000 1.103 143 H CA 1.620 57.759 56.048 0.151 0.000 1.293 143 H CB 0.188 30.009 29.762 0.099 0.000 1.372 143 H HN 0.207 nan 8.280 nan 0.000 0.501 144 K N 0.713 121.165 120.400 0.087 0.000 2.437 144 K HA 0.018 4.339 4.320 0.001 0.000 0.198 144 K C -0.444 176.266 176.600 0.184 0.000 1.024 144 K CA -0.242 56.050 56.287 0.009 0.000 1.148 144 K CB -0.271 32.255 32.500 0.043 0.000 0.860 144 K HN 0.229 nan 8.250 nan 0.000 0.515 145 Y N 1.876 122.230 120.300 0.090 0.000 2.480 145 Y HA 0.011 4.562 4.550 0.001 0.000 0.338 145 Y C 1.182 177.151 175.900 0.115 0.000 1.220 145 Y CA 0.152 58.304 58.100 0.087 0.000 1.430 145 Y CB 0.337 38.835 38.460 0.063 0.000 1.311 145 Y HN 0.315 nan 8.280 nan 0.000 0.575 146 H N 0.000 119.140 119.070 0.117 0.000 2.539 146 H HA 0.000 4.556 4.556 0.001 0.000 0.296 146 H CA 0.000 56.089 56.048 0.067 0.000 1.023 146 H CB 0.000 29.772 29.762 0.017 0.000 1.292 146 H HN 0.000 nan 8.280 nan 0.000 0.496