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 3nru_1_K DATA FIRST_RESID 31 DATA SEQUENCE AEVLLLDSKA QXXXXEWISS PPNGWEEISG LDENYTPIRT YQVcQVMEPN DATA SEQUENCE QNNWLRTNWI SKGNAQRIFV ELKFTLRDcN SLPGVXXXcK ETFNLYYYET DATA SEQUENCE DYDTGRNIRE NLYVKIDTIA ADEXXXXXXX XXXXXKLNTE VREIGPLSKK DATA SEQUENCE GFYLAFQDVG AcIALVSVKV YYKK 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 31 A HA 0.000 nan 4.320 nan 0.000 0.244 31 A C 0.000 177.554 177.584 -0.051 0.000 1.274 31 A CA 0.000 52.022 52.037 -0.025 0.000 0.836 31 A CB 0.000 18.997 19.000 -0.006 0.000 0.831 32 E N -0.025 120.129 120.200 -0.078 0.000 2.202 32 E HA 0.707 5.057 4.350 -0.000 0.000 0.272 32 E C -0.472 176.025 176.600 -0.173 0.000 0.951 32 E CA -0.229 56.104 56.400 -0.113 0.000 0.813 32 E CB 1.644 31.295 29.700 -0.082 0.000 1.151 32 E HN 1.631 nan 8.360 nan 0.000 0.398 33 V N -0.356 119.381 119.914 -0.294 0.000 2.760 33 V HA 0.662 4.782 4.120 -0.000 0.000 0.309 33 V C -0.123 175.895 176.094 -0.127 0.000 1.077 33 V CA -1.012 61.135 62.300 -0.255 0.000 0.910 33 V CB 1.222 32.845 31.823 -0.333 0.000 1.008 33 V HN 0.792 nan 8.190 nan 0.000 0.424 34 L N 4.078 125.299 121.223 -0.004 0.000 2.360 34 L HA 0.362 4.702 4.340 -0.000 0.000 0.276 34 L C 1.070 178.017 176.870 0.128 0.000 1.121 34 L CA -0.162 54.742 54.840 0.106 0.000 0.845 34 L CB 1.198 43.306 42.059 0.081 0.000 1.143 34 L HN 0.713 nan 8.230 nan 0.000 0.452 35 L N 4.109 125.446 121.223 0.189 0.000 2.354 35 L HA 0.178 4.518 4.340 -0.000 0.000 0.212 35 L C -0.148 176.776 176.870 0.090 0.000 1.091 35 L CA 0.483 55.410 54.840 0.143 0.000 0.828 35 L CB 0.310 42.470 42.059 0.169 0.000 0.973 35 L HN 0.429 nan 8.230 nan 0.000 0.461 36 L N -0.653 120.654 121.223 0.140 0.000 2.592 36 L HA 0.478 4.818 4.340 -0.000 0.000 0.258 36 L C -2.053 174.938 176.870 0.203 0.000 0.926 36 L CA -0.328 54.603 54.840 0.152 0.000 0.885 36 L CB 2.054 44.189 42.059 0.127 0.000 1.380 36 L HN -0.224 nan 8.230 nan 0.000 0.415 37 D N 1.097 121.614 120.400 0.196 0.000 2.696 37 D HA 0.328 4.967 4.640 -0.000 0.000 0.251 37 D C 0.789 177.210 176.300 0.202 0.000 1.188 37 D CA 0.368 54.480 54.000 0.187 0.000 0.876 37 D CB 2.125 42.998 40.800 0.122 0.000 1.334 37 D HN 0.597 nan 8.370 nan 0.000 0.540 38 S N 3.570 119.410 115.700 0.234 0.000 2.420 38 S HA -0.286 4.184 4.470 -0.000 0.000 0.237 38 S C 1.525 176.145 174.600 0.033 0.000 1.023 38 S CA 1.336 59.638 58.200 0.170 0.000 0.991 38 S CB -0.337 62.968 63.200 0.175 0.000 0.792 38 S HN 0.674 nan 8.310 nan 0.000 0.488 39 K N 1.262 121.688 120.400 0.043 0.000 2.365 39 K HA 0.353 4.673 4.320 -0.000 0.000 0.197 39 K C 1.368 177.975 176.600 0.012 0.000 1.042 39 K CA 0.824 57.112 56.287 0.002 0.000 0.987 39 K CB -0.147 32.357 32.500 0.007 0.000 0.779 39 K HN 0.353 nan 8.250 nan 0.000 0.484 40 A N 0.887 123.736 122.820 0.048 0.000 2.708 40 A HA 0.331 4.651 4.320 -0.000 0.000 0.293 40 A C 0.450 178.080 177.584 0.076 0.000 1.303 40 A CA -0.207 51.862 52.037 0.054 0.000 0.949 40 A CB -0.262 18.775 19.000 0.061 0.000 1.121 40 A HN 0.467 nan 8.150 nan 0.000 0.542 47 W N 1.765 123.147 121.300 0.136 0.000 2.231 47 W HA 0.407 5.067 4.660 -0.000 0.000 0.341 47 W C 0.705 177.278 176.519 0.089 0.000 1.298 47 W CA -0.930 56.468 57.345 0.088 0.000 1.266 47 W CB 0.109 29.558 29.460 -0.019 0.000 1.172 47 W HN 0.533 nan 8.180 nan 0.000 0.568 48 I N 2.747 123.469 120.570 0.253 0.000 2.395 48 I HA 0.113 4.283 4.170 -0.000 0.000 0.289 48 I C 0.388 176.605 176.117 0.167 0.000 1.023 48 I CA -0.651 60.749 61.300 0.166 0.000 1.350 48 I CB 0.531 38.580 38.000 0.082 0.000 1.409 48 I HN 0.157 nan 8.210 nan 0.000 0.507 49 S N 4.126 119.935 115.700 0.183 0.000 2.449 49 S HA 0.417 4.887 4.470 -0.000 0.000 0.310 49 S C -0.038 174.667 174.600 0.174 0.000 1.096 49 S CA -0.475 57.860 58.200 0.224 0.000 1.095 49 S CB 1.440 64.803 63.200 0.272 0.000 1.007 49 S HN 0.637 nan 8.310 nan 0.000 0.474 50 S N 4.653 120.475 115.700 0.202 0.000 2.774 50 S HA 0.521 4.991 4.470 -0.000 0.000 0.297 50 S C -2.820 171.898 174.600 0.196 0.000 1.143 50 S CA -1.574 56.707 58.200 0.135 0.000 1.090 50 S CB 0.695 63.913 63.200 0.030 0.000 1.019 50 S HN 0.420 nan 8.310 nan 0.000 0.482 51 P HA 0.325 nan 4.420 nan 0.000 0.274 51 P C -2.306 175.067 177.300 0.122 0.000 1.237 51 P CA -1.387 61.773 63.100 0.100 0.000 0.793 51 P CB 0.220 31.962 31.700 0.071 0.000 0.977 52 P HA -0.135 nan 4.420 nan 0.000 0.217 52 P C 1.048 178.408 177.300 0.100 0.000 1.148 52 P CA 1.521 64.683 63.100 0.103 0.000 0.828 52 P CB -0.135 31.608 31.700 0.073 0.000 0.783 53 N N -1.063 117.681 118.700 0.073 0.000 2.461 53 N HA 0.011 4.751 4.740 -0.000 0.000 0.188 53 N C 1.461 176.995 175.510 0.040 0.000 1.134 53 N CA 0.670 53.750 53.050 0.051 0.000 0.878 53 N CB -0.195 38.310 38.487 0.030 0.000 0.972 53 N HN 0.178 nan 8.380 nan 0.000 0.456 54 G N -0.142 108.700 108.800 0.070 0.000 2.672 54 G HA2 -0.027 3.933 3.960 -0.000 0.000 0.200 54 G HA3 -0.027 3.933 3.960 -0.000 0.000 0.200 54 G C -0.360 174.540 174.900 0.001 0.000 1.819 54 G CA -0.386 44.723 45.100 0.014 0.000 0.902 54 G HN 0.183 nan 8.290 nan 0.000 0.512 55 W N 1.777 123.123 121.300 0.076 0.000 2.264 55 W HA 0.482 5.142 4.660 -0.000 0.000 0.331 55 W C 0.438 177.027 176.519 0.116 0.000 1.364 55 W CA 0.176 57.579 57.345 0.097 0.000 1.253 55 W CB 0.421 29.960 29.460 0.131 0.000 1.215 55 W HN 0.232 nan 8.180 nan 0.000 0.561 56 E N 1.478 121.879 120.200 0.335 0.000 2.314 56 E HA 0.101 4.451 4.350 -0.000 0.000 0.272 56 E C -0.905 175.789 176.600 0.157 0.000 0.884 56 E CA -1.100 55.430 56.400 0.217 0.000 0.753 56 E CB 1.981 31.741 29.700 0.099 0.000 1.213 56 E HN 0.215 nan 8.360 nan 0.000 0.432 57 E N 2.823 123.058 120.200 0.059 0.000 2.229 57 E HA 0.275 4.625 4.350 -0.000 0.000 0.283 57 E C -1.188 175.302 176.600 -0.183 0.000 1.030 57 E CA -0.362 55.909 56.400 -0.215 0.000 0.836 57 E CB 0.607 30.163 29.700 -0.240 0.000 1.068 57 E HN 0.363 nan 8.360 nan 0.000 0.401 58 I N 2.722 123.147 120.570 -0.242 0.000 2.466 58 I HA 0.145 4.315 4.170 -0.000 0.000 0.289 58 I C -0.040 175.955 176.117 -0.203 0.000 1.026 58 I CA -0.381 60.819 61.300 -0.167 0.000 1.078 58 I CB 2.064 40.002 38.000 -0.104 0.000 1.249 58 I HN 0.232 nan 8.210 nan 0.000 0.429 59 S N 3.091 118.694 115.700 -0.162 0.000 2.610 59 S HA 0.887 5.357 4.470 -0.000 0.000 0.273 59 S C 0.348 174.888 174.600 -0.100 0.000 1.274 59 S CA -0.318 57.795 58.200 -0.146 0.000 1.023 59 S CB 1.587 64.716 63.200 -0.118 0.000 0.962 59 S HN 0.917 nan 8.310 nan 0.000 0.523 60 G N 0.464 109.211 108.800 -0.089 0.000 2.677 60 G HA2 0.609 4.569 3.960 -0.000 0.000 0.283 60 G HA3 0.609 4.569 3.960 -0.000 0.000 0.283 60 G C -2.031 172.837 174.900 -0.053 0.000 1.221 60 G CA -0.722 44.339 45.100 -0.064 0.000 0.851 60 G HN 0.578 nan 8.290 nan 0.000 0.504 61 L N 1.258 122.444 121.223 -0.060 0.000 2.401 61 L HA 0.432 4.772 4.340 -0.000 0.000 0.266 61 L C -0.729 176.068 176.870 -0.122 0.000 0.991 61 L CA -1.066 53.733 54.840 -0.068 0.000 0.818 61 L CB 2.342 44.374 42.059 -0.046 0.000 1.321 61 L HN 0.828 nan 8.230 nan 0.000 0.413 62 D N 0.670 121.001 120.400 -0.115 0.000 2.478 62 D HA 0.023 4.663 4.640 -0.000 0.000 0.269 62 D C 0.930 177.096 176.300 -0.223 0.000 1.232 62 D CA -0.472 53.451 54.000 -0.129 0.000 1.059 62 D CB 0.445 41.202 40.800 -0.073 0.000 1.104 62 D HN 0.606 nan 8.370 nan 0.000 0.566 63 E N 0.043 120.135 120.200 -0.179 0.000 2.265 63 E HA -0.234 4.116 4.350 -0.000 0.000 0.196 63 E C 0.238 176.724 176.600 -0.190 0.000 0.996 63 E CA 0.937 57.211 56.400 -0.211 0.000 0.832 63 E CB -0.542 29.089 29.700 -0.115 0.000 0.756 63 E HN 0.419 nan 8.360 nan 0.000 0.491 64 N N 0.210 118.852 118.700 -0.096 0.000 2.322 64 N HA -0.018 4.722 4.740 -0.000 0.000 0.194 64 N C -0.422 175.176 175.510 0.147 0.000 1.126 64 N CA 0.143 53.210 53.050 0.029 0.000 0.845 64 N CB -0.239 38.264 38.487 0.028 0.000 0.976 64 N HN 0.163 nan 8.380 nan 0.000 0.475 65 Y N -0.641 119.651 120.300 -0.013 0.000 3.929 65 Y HA -0.263 4.287 4.550 -0.000 0.000 0.225 65 Y C -0.065 175.827 175.900 -0.014 0.000 1.200 65 Y CA 0.366 58.458 58.100 -0.014 0.000 1.791 65 Y CB -2.585 35.867 38.460 -0.013 0.000 1.561 65 Y HN -0.120 nan 8.280 nan 0.000 0.657 66 T N 1.553 116.145 114.554 0.065 0.000 2.806 66 T HA 0.356 4.706 4.350 -0.000 0.000 0.290 66 T C -2.177 172.531 174.700 0.014 0.000 0.966 66 T CA -1.421 60.702 62.100 0.038 0.000 1.060 66 T CB 1.395 70.274 68.868 0.019 0.000 0.927 66 T HN -0.174 nan 8.240 nan 0.000 0.485 67 P HA 0.211 nan 4.420 nan 0.000 0.265 67 P C -0.538 176.747 177.300 -0.024 0.000 1.193 67 P CA -0.118 62.978 63.100 -0.007 0.000 0.765 67 P CB 0.144 31.841 31.700 -0.005 0.000 0.823 68 I N -0.206 120.336 120.570 -0.047 0.000 2.785 68 I HA 0.642 4.812 4.170 -0.000 0.000 0.302 68 I C -0.427 175.620 176.117 -0.117 0.000 1.069 68 I CA -1.412 59.849 61.300 -0.064 0.000 1.045 68 I CB 2.885 40.850 38.000 -0.059 0.000 1.236 68 I HN 0.046 nan 8.210 nan 0.000 0.429 69 R N 2.638 123.040 120.500 -0.162 0.000 2.337 69 R HA 0.445 4.785 4.340 -0.000 0.000 0.319 69 R C -0.655 175.382 176.300 -0.438 0.000 0.954 69 R CA -0.568 55.339 56.100 -0.322 0.000 0.840 69 R CB 2.016 32.098 30.300 -0.363 0.000 1.164 69 R HN 0.874 nan 8.270 nan 0.000 0.472 70 T N -0.437 113.847 114.554 -0.449 0.000 2.929 70 T HA 0.469 4.819 4.350 -0.000 0.000 0.284 70 T C -0.491 173.865 174.700 -0.573 0.000 1.014 70 T CA -0.528 61.370 62.100 -0.337 0.000 1.051 70 T CB 0.927 69.707 68.868 -0.146 0.000 1.028 70 T HN 0.353 nan 8.240 nan 0.000 0.485 71 Y N 0.982 121.279 120.300 -0.005 0.000 2.331 71 Y HA 0.490 5.040 4.550 -0.000 0.000 0.334 71 Y C 0.399 176.473 175.900 0.290 0.000 0.960 71 Y CA -1.000 57.178 58.100 0.131 0.000 1.130 71 Y CB 1.939 40.431 38.460 0.054 0.000 1.164 71 Y HN 0.533 nan 8.280 nan 0.000 0.458 72 Q N 2.593 122.587 119.800 0.323 0.000 2.375 72 Q HA 0.751 5.091 4.340 -0.000 0.000 0.271 72 Q C -1.440 174.484 176.000 -0.128 0.000 1.074 72 Q CA -0.984 54.861 55.803 0.070 0.000 0.808 72 Q CB 3.533 32.273 28.738 0.002 0.000 1.327 72 Q HN 0.560 nan 8.270 nan 0.000 0.441 73 V N 0.829 120.515 119.914 -0.380 0.000 2.924 73 V HA 0.463 4.583 4.120 -0.000 0.000 0.300 73 V C -1.779 174.103 176.094 -0.354 0.000 1.227 73 V CA -0.406 61.584 62.300 -0.517 0.000 0.954 73 V CB 2.073 33.213 31.823 -1.139 0.000 1.055 73 V HN 0.987 nan 8.190 nan 0.000 0.429 74 c N 6.936 125.395 118.600 -0.235 0.000 3.173 74 c HA 0.406 4.976 4.570 -0.000 0.000 0.209 74 c C -0.299 173.723 174.090 -0.114 0.000 1.229 74 c CA -0.414 55.823 56.329 -0.153 0.000 1.109 74 c CB 0.250 42.698 42.510 -0.104 0.000 1.833 74 c HN 0.858 nan 8.230 nan 0.000 0.626 75 Q N 1.754 121.479 119.800 -0.125 0.000 3.091 75 Q HA 0.124 4.464 4.340 -0.000 0.000 0.301 75 Q C 1.292 177.258 176.000 -0.057 0.000 1.337 75 Q CA 0.085 55.840 55.803 -0.081 0.000 1.083 75 Q CB 0.797 29.487 28.738 -0.079 0.000 1.477 75 Q HN 0.837 nan 8.270 nan 0.000 0.537 76 V N -4.078 115.808 119.914 -0.047 0.000 3.506 76 V HA 0.033 4.153 4.120 -0.000 0.000 0.263 76 V C 1.927 178.010 176.094 -0.019 0.000 1.203 76 V CA 1.211 63.493 62.300 -0.030 0.000 1.133 76 V CB -0.757 31.050 31.823 -0.026 0.000 0.802 76 V HN 0.400 nan 8.190 nan 0.000 0.459 77 M N -0.332 119.256 119.600 -0.020 0.000 2.556 77 M HA 0.353 4.833 4.480 -0.000 0.000 0.245 77 M C 0.841 177.136 176.300 -0.009 0.000 1.128 77 M CA 1.078 56.371 55.300 -0.013 0.000 1.069 77 M CB -0.722 31.870 32.600 -0.013 0.000 1.469 77 M HN 0.605 nan 8.290 nan 0.000 0.494 78 E N 0.962 121.156 120.200 -0.011 0.000 2.222 78 E HA 0.501 4.851 4.350 -0.000 0.000 0.267 78 E C -2.796 173.804 176.600 -0.002 0.000 0.884 78 E CA -1.968 54.428 56.400 -0.005 0.000 0.764 78 E CB 2.175 31.871 29.700 -0.006 0.000 1.169 78 E HN 0.272 nan 8.360 nan 0.000 0.413 79 P HA 0.161 nan 4.420 nan 0.000 0.276 79 P C -0.577 176.732 177.300 0.015 0.000 1.261 79 P CA -0.442 62.664 63.100 0.009 0.000 0.800 79 P CB 0.460 32.166 31.700 0.010 0.000 1.066 80 N N -1.538 117.175 118.700 0.022 0.000 2.758 80 N HA -0.137 4.603 4.740 -0.000 0.000 0.248 80 N C -0.536 174.997 175.510 0.039 0.000 1.076 80 N CA 0.680 53.749 53.050 0.031 0.000 0.696 80 N CB -1.116 37.388 38.487 0.029 0.000 0.979 80 N HN 0.508 nan 8.380 nan 0.000 0.550 81 Q N 0.696 120.517 119.800 0.034 0.000 2.337 81 Q HA 0.226 4.566 4.340 -0.000 0.000 0.270 81 Q C 0.601 176.646 176.000 0.075 0.000 1.002 81 Q CA 0.440 56.265 55.803 0.036 0.000 0.888 81 Q CB 0.749 29.489 28.738 0.003 0.000 1.222 81 Q HN 0.317 nan 8.270 nan 0.000 0.400 82 N N 2.691 121.458 118.700 0.112 0.000 2.716 82 N HA 0.083 4.823 4.740 -0.000 0.000 0.245 82 N C -1.643 174.054 175.510 0.312 0.000 1.495 82 N CA -0.191 52.986 53.050 0.211 0.000 0.759 82 N CB 0.358 38.979 38.487 0.224 0.000 1.261 82 N HN 0.312 nan 8.380 nan 0.000 0.515 83 N N 1.356 120.200 118.700 0.241 0.000 2.437 83 N HA 0.248 4.988 4.740 -0.000 0.000 0.259 83 N C -1.001 174.824 175.510 0.525 0.000 0.983 83 N CA -0.069 53.173 53.050 0.320 0.000 0.937 83 N CB 0.741 39.257 38.487 0.049 0.000 1.122 83 N HN 0.313 nan 8.380 nan 0.000 0.499 84 W N 2.152 123.632 121.300 0.300 0.000 2.478 84 W HA 0.470 5.130 4.660 -0.000 0.000 0.318 84 W C -0.182 176.376 176.519 0.065 0.000 1.062 84 W CA -0.683 56.743 57.345 0.135 0.000 1.210 84 W CB 0.957 30.356 29.460 -0.101 0.000 1.325 84 W HN 0.252 nan 8.180 nan 0.000 0.496 85 L N 5.318 126.483 121.223 -0.097 0.000 2.356 85 L HA 0.690 5.030 4.340 -0.000 0.000 0.277 85 L C -0.409 176.414 176.870 -0.079 0.000 0.996 85 L CA -0.923 53.788 54.840 -0.216 0.000 0.822 85 L CB 1.025 42.571 42.059 -0.855 0.000 1.256 85 L HN 0.531 nan 8.230 nan 0.000 0.413 86 R N 1.922 122.394 120.500 -0.048 0.000 2.621 86 R HA 0.760 5.100 4.340 -0.000 0.000 0.292 86 R C -0.470 175.659 176.300 -0.284 0.000 0.969 86 R CA -0.138 55.889 56.100 -0.121 0.000 0.887 86 R CB 1.190 31.444 30.300 -0.076 0.000 1.180 86 R HN 0.696 nan 8.270 nan 0.000 0.450 87 T N -0.349 113.868 114.554 -0.562 0.000 2.734 87 T HA 0.216 4.566 4.350 -0.000 0.000 0.314 87 T C 0.837 175.307 174.700 -0.384 0.000 1.057 87 T CA 0.078 61.508 62.100 -1.116 0.000 1.047 87 T CB -0.001 68.322 68.868 -0.910 0.000 0.991 87 T HN 0.860 nan 8.240 nan 0.000 0.540 88 N N -0.767 117.746 118.700 -0.312 0.000 2.371 88 N HA 0.241 4.981 4.740 -0.000 0.000 0.243 88 N C -0.418 175.128 175.510 0.061 0.000 1.287 88 N CA -0.407 52.701 53.050 0.097 0.000 0.911 88 N CB -0.191 38.406 38.487 0.183 0.000 1.142 88 N HN 0.922 nan 8.380 nan 0.000 0.451 89 W N 0.537 121.778 121.300 -0.098 0.000 2.295 89 W HA 0.392 5.052 4.660 -0.000 0.000 0.335 89 W C -0.531 175.742 176.519 -0.410 0.000 1.351 89 W CA 0.050 57.086 57.345 -0.515 0.000 1.273 89 W CB -0.044 29.149 29.460 -0.445 0.000 1.214 89 W HN 0.539 nan 8.180 nan 0.000 0.563 90 I N 6.908 126.737 120.570 -1.236 0.000 2.328 90 I HA 0.063 4.233 4.170 -0.000 0.000 0.287 90 I C 0.463 175.694 176.117 -1.476 0.000 1.012 90 I CA -0.711 59.883 61.300 -1.176 0.000 1.195 90 I CB 1.130 38.369 38.000 -1.268 0.000 1.350 90 I HN 0.362 nan 8.210 nan 0.000 0.464 91 S N 5.614 120.608 115.700 -1.176 0.000 2.531 91 S HA 0.089 4.559 4.470 -0.000 0.000 0.279 91 S C 1.334 175.706 174.600 -0.380 0.000 1.305 91 S CA -0.426 57.246 58.200 -0.881 0.000 1.058 91 S CB 0.628 63.556 63.200 -0.453 0.000 0.899 91 S HN 0.795 nan 8.310 nan 0.000 0.493 92 K N 4.489 124.755 120.400 -0.223 0.000 2.167 92 K HA 0.209 4.529 4.320 -0.000 0.000 0.203 92 K C 1.502 178.024 176.600 -0.130 0.000 1.052 92 K CA 0.766 57.000 56.287 -0.087 0.000 0.956 92 K CB -0.916 31.540 32.500 -0.074 0.000 0.735 92 K HN 0.929 nan 8.250 nan 0.000 0.451 93 G N 2.032 110.776 108.800 -0.095 0.000 2.574 93 G HA2 -0.366 3.594 3.960 -0.000 0.000 0.301 93 G HA3 -0.366 3.594 3.960 -0.000 0.000 0.301 93 G C 0.405 175.234 174.900 -0.118 0.000 1.166 93 G CA 0.399 45.467 45.100 -0.053 0.000 0.971 93 G HN 0.404 nan 8.290 nan 0.000 0.542 94 N N 2.412 121.012 118.700 -0.168 0.000 2.280 94 N HA 0.403 5.143 4.740 -0.000 0.000 0.192 94 N C 1.021 176.231 175.510 -0.501 0.000 1.109 94 N CA 0.853 53.779 53.050 -0.206 0.000 0.855 94 N CB 0.273 38.759 38.487 -0.001 0.000 0.974 94 N HN 0.952 nan 8.380 nan 0.000 0.482 95 A N 0.706 122.989 122.820 -0.895 0.000 2.498 95 A HA 0.096 4.416 4.320 -0.000 0.000 0.239 95 A C 1.072 178.391 177.584 -0.442 0.000 1.068 95 A CA 0.180 51.605 52.037 -1.020 0.000 0.766 95 A CB 0.715 19.181 19.000 -0.890 0.000 1.003 95 A HN 0.073 nan 8.150 nan 0.000 0.497 96 Q N 1.404 121.017 119.800 -0.312 0.000 2.453 96 Q HA 0.132 4.472 4.340 -0.000 0.000 0.192 96 Q C 0.096 175.953 176.000 -0.239 0.000 0.965 96 Q CA 0.549 56.227 55.803 -0.208 0.000 0.836 96 Q CB -0.213 28.449 28.738 -0.127 0.000 1.069 96 Q HN 0.801 nan 8.270 nan 0.000 0.594 97 R N 0.836 121.205 120.500 -0.219 0.000 2.298 97 R HA 0.379 4.719 4.340 -0.000 0.000 0.310 97 R C -0.464 175.589 176.300 -0.412 0.000 1.068 97 R CA -0.072 55.822 56.100 -0.344 0.000 0.957 97 R CB 0.326 30.419 30.300 -0.345 0.000 1.003 97 R HN 0.147 nan 8.270 nan 0.000 0.454 98 I N 3.373 123.631 120.570 -0.520 0.000 2.412 98 I HA 0.300 4.470 4.170 -0.000 0.000 0.296 98 I C -0.495 175.233 176.117 -0.648 0.000 0.987 98 I CA -0.312 60.726 61.300 -0.436 0.000 1.180 98 I CB 1.109 38.891 38.000 -0.363 0.000 1.340 98 I HN 0.361 nan 8.210 nan 0.000 0.455 99 F N 4.840 124.572 119.950 -0.363 0.000 2.443 99 F HA 0.604 5.131 4.527 -0.000 0.000 0.335 99 F C -0.128 175.370 175.800 -0.504 0.000 1.104 99 F CA -0.901 56.797 58.000 -0.503 0.000 1.013 99 F CB 1.551 40.095 39.000 -0.759 0.000 1.136 99 F HN -0.024 nan 8.300 nan 0.000 0.470 100 V N 2.569 122.443 119.914 -0.066 0.000 2.409 100 V HA 0.313 4.433 4.120 -0.000 0.000 0.291 100 V C -0.430 175.763 176.094 0.165 0.000 1.020 100 V CA -0.853 61.480 62.300 0.056 0.000 0.848 100 V CB 1.505 33.374 31.823 0.077 0.000 0.990 100 V HN 0.741 nan 8.190 nan 0.000 0.430 101 E N 5.052 125.420 120.200 0.280 0.000 2.158 101 E HA 0.605 4.954 4.350 -0.000 0.000 0.271 101 E C -1.594 175.192 176.600 0.310 0.000 0.911 101 E CA -0.594 55.996 56.400 0.316 0.000 0.767 101 E CB 1.445 31.383 29.700 0.397 0.000 1.120 101 E HN 0.618 nan 8.360 nan 0.000 0.405 102 L N 4.363 125.778 121.223 0.319 0.000 2.341 102 L HA 0.518 4.858 4.340 -0.000 0.000 0.278 102 L C -0.277 176.847 176.870 0.424 0.000 1.005 102 L CA -0.824 54.243 54.840 0.379 0.000 0.818 102 L CB 1.664 43.987 42.059 0.440 0.000 1.259 102 L HN 0.329 nan 8.230 nan 0.000 0.418 103 K N 4.556 125.174 120.400 0.362 0.000 2.323 103 K HA 0.736 5.056 4.320 -0.000 0.000 0.259 103 K C -1.192 175.625 176.600 0.362 0.000 0.947 103 K CA -0.515 55.937 56.287 0.275 0.000 0.819 103 K CB 2.111 34.694 32.500 0.139 0.000 1.109 103 K HN 0.465 nan 8.250 nan 0.000 0.429 104 F N -1.854 118.168 119.950 0.121 0.000 2.693 104 F HA 0.552 5.079 4.527 0.000 0.000 0.309 104 F C -1.026 174.831 175.800 0.095 0.000 1.129 104 F CA -0.913 57.154 58.000 0.112 0.000 0.948 104 F CB 1.965 41.069 39.000 0.174 0.000 1.315 104 F HN 0.308 nan 8.300 nan 0.000 0.447 105 T N 2.701 117.342 114.554 0.145 0.000 2.900 105 T HA 0.703 5.053 4.350 -0.000 0.000 0.295 105 T C -1.296 173.492 174.700 0.146 0.000 1.044 105 T CA -0.653 61.473 62.100 0.043 0.000 0.995 105 T CB 1.277 70.143 68.868 -0.004 0.000 1.072 105 T HN 0.762 nan 8.240 nan 0.000 0.473 106 L N 3.478 124.771 121.223 0.117 0.000 2.344 106 L HA 0.656 4.996 4.340 -0.000 0.000 0.272 106 L C 0.940 177.841 176.870 0.052 0.000 1.035 106 L CA -1.181 53.726 54.840 0.113 0.000 0.807 106 L CB 1.447 43.590 42.059 0.140 0.000 1.237 106 L HN 0.545 nan 8.230 nan 0.000 0.442 107 R N -0.038 120.483 120.500 0.035 0.000 2.549 107 R HA 0.254 4.593 4.340 -0.000 0.000 0.259 107 R C 0.964 177.272 176.300 0.013 0.000 1.095 107 R CA 0.432 56.540 56.100 0.014 0.000 1.148 107 R CB 0.626 30.926 30.300 -0.000 0.000 1.181 107 R HN 0.836 nan 8.270 nan 0.000 0.571 108 D N -0.297 120.106 120.400 0.005 0.000 2.117 108 D HA -0.159 4.481 4.640 -0.000 0.000 0.197 108 D C 1.322 177.625 176.300 0.005 0.000 0.987 108 D CA 1.634 55.637 54.000 0.005 0.000 0.829 108 D CB -0.332 40.468 40.800 0.000 0.000 0.961 108 D HN 0.638 nan 8.370 nan 0.000 0.460 109 c N -0.567 118.034 118.600 0.001 0.000 5.885 109 c HA -0.301 4.269 4.570 -0.000 0.000 0.328 109 c C 2.129 176.219 174.090 -0.000 0.000 2.431 109 c CA 1.467 57.796 56.329 0.000 0.000 2.195 109 c CB -2.078 40.435 42.510 0.006 0.000 3.233 109 c HN 0.760 nan 8.230 nan 0.000 0.262 110 N N 0.596 119.297 118.700 0.002 0.000 2.396 110 N HA -0.047 4.693 4.740 -0.000 0.000 0.180 110 N C 1.219 176.728 175.510 -0.001 0.000 1.028 110 N CA 1.514 54.565 53.050 0.001 0.000 0.893 110 N CB -0.264 38.225 38.487 0.003 0.000 0.967 110 N HN 0.915 nan 8.380 nan 0.000 0.440 111 S N -0.016 115.682 115.700 -0.002 0.000 2.618 111 S HA 0.323 4.793 4.470 -0.000 0.000 0.242 111 S C 0.089 174.686 174.600 -0.006 0.000 0.972 111 S CA -0.438 57.760 58.200 -0.004 0.000 1.004 111 S CB -0.254 62.943 63.200 -0.004 0.000 0.778 111 S HN -0.030 nan 8.310 nan 0.000 0.459 112 L N 1.734 122.953 121.223 -0.007 0.000 2.365 112 L HA 0.612 4.952 4.340 -0.000 0.000 0.273 112 L C -2.544 174.322 176.870 -0.008 0.000 1.000 112 L CA -2.007 52.828 54.840 -0.009 0.000 0.819 112 L CB 1.130 43.181 42.059 -0.012 0.000 1.284 112 L HN -0.027 nan 8.230 nan 0.000 0.418 113 P HA 0.361 nan 4.420 nan 0.000 0.268 113 P C -0.212 177.084 177.300 -0.007 0.000 1.204 113 P CA 0.059 63.155 63.100 -0.007 0.000 0.768 113 P CB 0.572 32.268 31.700 -0.007 0.000 0.842 114 G N 2.160 110.957 108.800 -0.005 0.000 3.450 114 G HA2 0.183 4.142 3.960 -0.000 0.000 0.668 114 G HA3 0.183 4.142 3.960 -0.000 0.000 0.668 114 G C -0.085 174.812 174.900 -0.005 0.000 0.941 114 G CA -0.599 44.498 45.100 -0.005 0.000 0.766 114 G HN 0.968 nan 8.290 nan 0.000 0.451 120 K N 1.443 121.864 120.400 0.034 0.000 2.436 120 K HA 0.333 4.653 4.320 -0.000 0.000 0.275 120 K C 0.442 177.086 176.600 0.073 0.000 0.999 120 K CA 0.449 56.766 56.287 0.051 0.000 0.980 120 K CB 0.285 32.817 32.500 0.053 0.000 0.919 120 K HN 0.871 nan 8.250 nan 0.000 0.484 121 E N 0.003 120.256 120.200 0.088 0.000 2.603 121 E HA 0.098 4.448 4.350 -0.000 0.000 0.211 121 E C -0.111 176.589 176.600 0.167 0.000 0.995 121 E CA 0.236 56.709 56.400 0.122 0.000 0.990 121 E CB 0.872 30.631 29.700 0.098 0.000 1.036 121 E HN 0.837 nan 8.360 nan 0.000 0.475 122 T N -1.775 112.870 114.554 0.152 0.000 2.865 122 T HA 0.683 5.033 4.350 -0.000 0.000 0.294 122 T C -0.613 174.217 174.700 0.216 0.000 1.119 122 T CA -0.960 61.221 62.100 0.135 0.000 1.007 122 T CB 1.525 70.413 68.868 0.034 0.000 1.225 122 T HN 0.097 nan 8.240 nan 0.000 0.515 123 F N -0.997 118.939 119.950 -0.024 0.000 2.726 123 F HA 0.819 5.346 4.527 -0.000 0.000 0.324 123 F C -1.393 174.389 175.800 -0.029 0.000 1.140 123 F CA -1.318 56.678 58.000 -0.006 0.000 0.964 123 F CB 1.175 40.200 39.000 0.043 0.000 1.399 123 F HN 0.500 nan 8.300 nan 0.000 0.491 124 N N 1.269 120.018 118.700 0.082 0.000 2.314 124 N HA 0.549 5.289 4.740 -0.000 0.000 0.304 124 N C -1.964 173.511 175.510 -0.059 0.000 1.073 124 N CA -0.465 52.522 53.050 -0.105 0.000 0.822 124 N CB 2.445 40.909 38.487 -0.039 0.000 1.280 124 N HN 0.770 nan 8.380 nan 0.000 0.489 125 L N 2.543 123.616 121.223 -0.249 0.000 2.313 125 L HA 0.543 4.883 4.340 -0.000 0.000 0.283 125 L C -1.586 175.124 176.870 -0.266 0.000 1.013 125 L CA -0.389 54.341 54.840 -0.183 0.000 0.816 125 L CB 0.461 42.434 42.059 -0.143 0.000 1.236 125 L HN 0.413 nan 8.230 nan 0.000 0.419 126 Y N 4.195 124.434 120.300 -0.103 0.000 2.602 126 Y HA 0.655 5.205 4.550 -0.000 0.000 0.342 126 Y C -0.728 175.360 175.900 0.314 0.000 1.029 126 Y CA -0.494 57.698 58.100 0.152 0.000 1.080 126 Y CB 1.884 40.495 38.460 0.251 0.000 1.284 126 Y HN 0.615 nan 8.280 nan 0.000 0.485 127 Y N -0.662 119.873 120.300 0.392 0.000 2.588 127 Y HA 0.742 5.292 4.550 0.000 0.000 0.343 127 Y C -2.310 173.734 175.900 0.240 0.000 1.065 127 Y CA -1.649 56.646 58.100 0.327 0.000 1.038 127 Y CB 2.005 40.553 38.460 0.146 0.000 1.297 127 Y HN 0.547 nan 8.280 nan 0.000 0.467 128 Y N 1.825 122.016 120.300 -0.181 0.000 2.315 128 Y HA 0.388 4.938 4.550 0.000 0.000 0.324 128 Y C -1.205 174.657 175.900 -0.063 0.000 1.062 128 Y CA -1.490 56.331 58.100 -0.466 0.000 1.159 128 Y CB 1.675 39.506 38.460 -1.048 0.000 1.145 128 Y HN 0.830 nan 8.280 nan 0.000 0.442 129 E N 4.214 124.178 120.200 -0.393 0.000 2.290 129 E HA 0.392 4.742 4.350 -0.000 0.000 0.277 129 E C -0.479 175.847 176.600 -0.456 0.000 1.035 129 E CA 0.101 56.355 56.400 -0.243 0.000 0.873 129 E CB 0.817 30.431 29.700 -0.142 0.000 1.029 129 E HN 0.646 nan 8.360 nan 0.000 0.419 130 T N -0.328 114.126 114.554 -0.166 0.000 2.916 130 T HA 0.200 4.550 4.350 -0.000 0.000 0.305 130 T C 0.101 174.873 174.700 0.120 0.000 1.119 130 T CA -0.955 61.084 62.100 -0.102 0.000 1.008 130 T CB 1.552 70.371 68.868 -0.082 0.000 1.129 130 T HN 0.103 nan 8.240 nan 0.000 0.480 131 D N 0.007 120.416 120.400 0.015 0.000 2.224 131 D HA 0.166 4.806 4.640 -0.000 0.000 0.205 131 D C 0.792 177.049 176.300 -0.072 0.000 0.965 131 D CA 1.988 56.015 54.000 0.046 0.000 0.852 131 D CB -0.095 40.694 40.800 -0.019 0.000 0.947 131 D HN 0.766 nan 8.370 nan 0.000 0.494 132 Y N -0.165 119.915 120.300 -0.367 0.000 2.644 132 Y HA 0.486 5.036 4.550 -0.000 0.000 0.338 132 Y C -0.876 174.334 175.900 -1.149 0.000 1.119 132 Y CA -1.627 55.946 58.100 -0.879 0.000 1.060 132 Y CB 0.538 38.713 38.460 -0.475 0.000 1.294 132 Y HN -0.300 nan 8.280 nan 0.000 0.472 133 D N 1.507 121.152 120.400 -1.258 0.000 2.342 133 D HA 0.301 4.941 4.640 -0.000 0.000 0.260 133 D C 1.212 177.388 176.300 -0.206 0.000 1.278 133 D CA 1.024 54.643 54.000 -0.635 0.000 0.910 133 D CB 1.026 41.614 40.800 -0.354 0.000 1.079 133 D HN 0.581 nan 8.370 nan 0.000 0.496 134 T N 1.784 116.349 114.554 0.019 0.000 2.612 134 T HA 0.304 4.654 4.350 -0.000 0.000 0.259 134 T C 0.984 175.705 174.700 0.034 0.000 1.065 134 T CA 0.862 62.987 62.100 0.042 0.000 1.167 134 T CB -0.258 68.686 68.868 0.127 0.000 0.863 134 T HN 0.613 nan 8.240 nan 0.000 0.407 135 G N -0.788 108.052 108.800 0.066 0.000 2.320 135 G HA2 0.465 4.425 3.960 -0.000 0.000 0.296 135 G HA3 0.465 4.425 3.960 -0.000 0.000 0.296 135 G C -0.760 174.150 174.900 0.017 0.000 1.306 135 G CA -0.305 44.815 45.100 0.034 0.000 0.836 135 G HN 0.309 nan 8.290 nan 0.000 0.517 136 R N -1.530 118.978 120.500 0.014 0.000 4.609 136 R HA 0.669 5.009 4.340 -0.000 0.000 0.235 136 R C 0.365 176.651 176.300 -0.024 0.000 1.836 136 R CA 0.899 57.005 56.100 0.009 0.000 1.564 136 R CB -1.356 28.964 30.300 0.034 0.000 1.382 136 R HN 2.093 nan 8.270 nan 0.000 0.776 137 N N 1.421 120.083 118.700 -0.062 0.000 2.581 137 N HA 0.469 5.209 4.740 -0.000 0.000 0.279 137 N C -0.462 174.967 175.510 -0.135 0.000 1.124 137 N CA -0.658 52.341 53.050 -0.085 0.000 0.833 137 N CB 0.703 39.149 38.487 -0.068 0.000 1.338 137 N HN 0.385 nan 8.380 nan 0.000 0.533 138 I N 1.549 122.019 120.570 -0.167 0.000 2.505 138 I HA 0.255 4.425 4.170 -0.000 0.000 0.287 138 I C 0.250 176.182 176.117 -0.308 0.000 1.104 138 I CA -0.459 60.693 61.300 -0.245 0.000 1.387 138 I CB 0.593 38.404 38.000 -0.316 0.000 1.404 138 I HN 0.369 nan 8.210 nan 0.000 0.528 139 R N 6.463 126.811 120.500 -0.253 0.000 2.280 139 R HA 0.189 4.529 4.340 -0.000 0.000 0.326 139 R C 0.736 176.810 176.300 -0.376 0.000 1.080 139 R CA -0.189 55.730 56.100 -0.301 0.000 1.002 139 R CB 0.754 30.909 30.300 -0.243 0.000 1.136 139 R HN 0.645 nan 8.270 nan 0.000 0.509 140 E N 1.014 120.836 120.200 -0.630 0.000 2.204 140 E HA -0.181 4.169 4.350 -0.000 0.000 0.195 140 E C 0.661 176.988 176.600 -0.454 0.000 0.990 140 E CA 1.275 57.100 56.400 -0.960 0.000 0.821 140 E CB 0.194 29.093 29.700 -1.335 0.000 0.750 140 E HN 0.531 nan 8.360 nan 0.000 0.477 141 N N 0.217 118.749 118.700 -0.281 0.000 2.457 141 N HA -0.021 4.719 4.740 -0.000 0.000 0.180 141 N C 1.423 176.870 175.510 -0.104 0.000 1.050 141 N CA 0.357 53.324 53.050 -0.138 0.000 0.906 141 N CB 0.162 38.579 38.487 -0.115 0.000 0.968 141 N HN 0.074 nan 8.380 nan 0.000 0.445 142 L N -0.380 120.729 121.223 -0.190 0.000 2.418 142 L HA 0.040 4.380 4.340 -0.000 0.000 0.218 142 L C -0.169 176.525 176.870 -0.294 0.000 1.125 142 L CA 0.236 54.886 54.840 -0.315 0.000 0.835 142 L CB -0.123 41.513 42.059 -0.706 0.000 0.953 142 L HN 0.184 nan 8.230 nan 0.000 0.454 143 Y N -0.277 119.875 120.300 -0.248 0.000 2.304 143 Y HA 0.221 4.771 4.550 -0.000 0.000 0.328 143 Y C 0.295 176.308 175.900 0.189 0.000 1.123 143 Y CA -0.473 57.624 58.100 -0.005 0.000 1.218 143 Y CB 0.992 39.493 38.460 0.069 0.000 1.207 143 Y HN -0.359 nan 8.280 nan 0.000 0.495 144 V N 4.673 124.723 119.914 0.227 0.000 2.407 144 V HA 0.185 4.305 4.120 -0.000 0.000 0.278 144 V C 0.008 176.263 176.094 0.267 0.000 1.037 144 V CA -1.438 60.965 62.300 0.172 0.000 0.900 144 V CB 1.254 33.040 31.823 -0.061 0.000 0.983 144 V HN 0.589 nan 8.190 nan 0.000 0.459 145 K N 4.011 124.473 120.400 0.102 0.000 2.383 145 K HA 0.281 4.601 4.320 -0.000 0.000 0.286 145 K C 0.701 177.227 176.600 -0.123 0.000 1.051 145 K CA -0.147 55.941 56.287 -0.331 0.000 0.974 145 K CB 0.559 32.810 32.500 -0.414 0.000 0.968 145 K HN 0.603 nan 8.250 nan 0.000 0.475 146 I N 2.141 122.633 120.570 -0.130 0.000 2.235 146 I HA -0.084 4.086 4.170 -0.000 0.000 0.241 146 I C 0.511 176.544 176.117 -0.139 0.000 1.085 146 I CA 0.898 62.149 61.300 -0.083 0.000 1.378 146 I CB 0.099 38.039 38.000 -0.100 0.000 1.076 146 I HN 0.733 nan 8.210 nan 0.000 0.415 147 D N -1.812 118.464 120.400 -0.207 0.000 2.798 147 D HA 0.134 4.774 4.640 -0.000 0.000 0.265 147 D C -1.098 175.061 176.300 -0.235 0.000 1.223 147 D CA -0.375 53.515 54.000 -0.182 0.000 0.743 147 D CB 1.261 41.980 40.800 -0.134 0.000 1.276 147 D HN -0.236 nan 8.370 nan 0.000 0.421 148 T N 1.678 116.119 114.554 -0.189 0.000 2.832 148 T HA 0.424 4.774 4.350 -0.000 0.000 0.296 148 T C 0.128 174.678 174.700 -0.249 0.000 0.968 148 T CA -0.374 61.603 62.100 -0.206 0.000 1.107 148 T CB 0.264 69.058 68.868 -0.122 0.000 0.916 148 T HN 0.158 nan 8.240 nan 0.000 0.517 149 I N 3.254 123.558 120.570 -0.442 0.000 2.328 149 I HA 0.524 4.694 4.170 -0.000 0.000 0.287 149 I C 0.477 176.386 176.117 -0.346 0.000 1.012 149 I CA -0.934 60.047 61.300 -0.531 0.000 1.195 149 I CB 0.235 37.553 38.000 -1.137 0.000 1.350 149 I HN 0.645 nan 8.210 nan 0.000 0.464 150 A N 5.114 127.916 122.820 -0.030 0.000 2.330 150 A HA 0.915 5.235 4.320 -0.000 0.000 0.329 150 A C 0.080 177.873 177.584 0.348 0.000 1.135 150 A CA -0.532 51.584 52.037 0.131 0.000 0.817 150 A CB 1.361 20.404 19.000 0.072 0.000 1.269 150 A HN 0.770 nan 8.150 nan 0.000 0.469 151 A N 0.808 123.830 122.820 0.337 0.000 2.272 151 A HA 0.558 4.878 4.320 -0.000 0.000 0.275 151 A C -0.050 177.588 177.584 0.090 0.000 1.096 151 A CA -0.423 51.746 52.037 0.220 0.000 0.822 151 A CB -0.107 19.012 19.000 0.198 0.000 1.088 151 A HN 0.824 nan 8.150 nan 0.000 0.495 152 D N 0.364 120.772 120.400 0.013 0.000 2.349 152 D HA 0.351 4.991 4.640 -0.000 0.000 0.239 152 D C 0.685 176.995 176.300 0.017 0.000 1.315 152 D CA 1.425 55.429 54.000 0.006 0.000 0.937 152 D CB 0.093 40.878 40.800 -0.025 0.000 1.133 152 D HN 0.876 nan 8.370 nan 0.000 0.489 167 L N 2.653 123.821 121.223 -0.091 0.000 2.292 167 L HA 0.517 4.857 4.340 -0.000 0.000 0.284 167 L C -0.433 176.319 176.870 -0.198 0.000 1.065 167 L CA -0.522 54.239 54.840 -0.132 0.000 0.806 167 L CB 1.240 43.250 42.059 -0.082 0.000 1.175 167 L HN 0.412 nan 8.230 nan 0.000 0.431 168 N N 2.767 121.233 118.700 -0.391 0.000 2.443 168 N HA 0.444 5.184 4.740 -0.000 0.000 0.295 168 N C -0.993 174.322 175.510 -0.325 0.000 1.076 168 N CA -0.458 52.305 53.050 -0.478 0.000 0.919 168 N CB 1.626 39.544 38.487 -0.947 0.000 1.176 168 N HN 0.519 nan 8.380 nan 0.000 0.487 169 T N 1.258 115.748 114.554 -0.106 0.000 2.840 169 T HA 0.316 4.666 4.350 -0.000 0.000 0.287 169 T C -0.617 174.161 174.700 0.129 0.000 0.991 169 T CA -0.694 61.437 62.100 0.052 0.000 0.964 169 T CB 1.723 70.618 68.868 0.045 0.000 0.954 169 T HN 0.271 nan 8.240 nan 0.000 0.438 170 E N 2.252 122.598 120.200 0.243 0.000 2.234 170 E HA 0.556 4.906 4.350 -0.000 0.000 0.266 170 E C -1.020 175.697 176.600 0.195 0.000 0.877 170 E CA -0.644 55.888 56.400 0.220 0.000 0.758 170 E CB 2.700 32.571 29.700 0.284 0.000 1.170 170 E HN 0.335 nan 8.360 nan 0.000 0.415 171 V N 3.571 123.575 119.914 0.148 0.000 2.555 171 V HA 0.539 4.659 4.120 -0.000 0.000 0.302 171 V C -0.099 176.067 176.094 0.120 0.000 1.038 171 V CA -0.883 61.510 62.300 0.156 0.000 0.887 171 V CB 1.841 33.761 31.823 0.161 0.000 0.991 171 V HN 0.414 nan 8.190 nan 0.000 0.434 172 R N 2.410 122.969 120.500 0.099 0.000 2.621 172 R HA 0.515 4.855 4.340 -0.000 0.000 0.292 172 R C -0.661 175.618 176.300 -0.035 0.000 0.969 172 R CA -0.669 55.443 56.100 0.019 0.000 0.887 172 R CB 2.371 32.644 30.300 -0.046 0.000 1.180 172 R HN 0.848 nan 8.270 nan 0.000 0.450 173 E N 3.913 124.043 120.200 -0.117 0.000 2.156 173 E HA 0.430 4.780 4.350 -0.000 0.000 0.279 173 E C -0.422 175.940 176.600 -0.397 0.000 0.965 173 E CA -0.525 55.649 56.400 -0.378 0.000 0.789 173 E CB 0.998 30.454 29.700 -0.407 0.000 1.098 173 E HN 0.558 nan 8.360 nan 0.000 0.397 174 I N 0.619 120.879 120.570 -0.517 0.000 3.067 174 I HA 0.902 5.072 4.170 -0.000 0.000 0.312 174 I C 0.288 176.094 176.117 -0.519 0.000 1.073 174 I CA -0.418 60.551 61.300 -0.551 0.000 1.016 174 I CB 1.974 39.502 38.000 -0.786 0.000 1.227 174 I HN 0.735 nan 8.210 nan 0.000 0.456 175 G N 2.682 111.212 108.800 -0.450 0.000 2.710 175 G HA2 -0.056 3.904 3.960 -0.000 0.000 0.668 175 G HA3 -0.056 3.904 3.960 -0.000 0.000 0.668 175 G C -3.003 171.749 174.900 -0.246 0.000 1.320 175 G CA -0.832 44.063 45.100 -0.341 0.000 0.860 175 G HN 0.737 nan 8.290 nan 0.000 0.538 176 P HA 0.472 nan 4.420 nan 0.000 0.268 176 P C 0.182 177.384 177.300 -0.163 0.000 1.205 176 P CA -0.200 62.792 63.100 -0.181 0.000 0.771 176 P CB 0.389 32.011 31.700 -0.130 0.000 0.858 177 L N 1.274 122.392 121.223 -0.175 0.000 2.360 177 L HA 0.296 4.636 4.340 -0.000 0.000 0.271 177 L C 1.479 178.300 176.870 -0.082 0.000 1.057 177 L CA -0.244 54.520 54.840 -0.127 0.000 0.803 177 L CB 1.262 43.224 42.059 -0.162 0.000 1.207 177 L HN 0.423 nan 8.230 nan 0.000 0.445 178 S N -0.802 114.868 115.700 -0.051 0.000 2.483 178 S HA 0.089 4.559 4.470 -0.000 0.000 0.221 178 S C 0.844 175.428 174.600 -0.026 0.000 1.030 178 S CA 0.146 58.323 58.200 -0.039 0.000 0.925 178 S CB -0.128 63.052 63.200 -0.032 0.000 0.795 178 S HN 0.593 nan 8.310 nan 0.000 0.511 179 K N 1.989 122.378 120.400 -0.018 0.000 2.107 179 K HA 0.473 4.793 4.320 -0.000 0.000 0.251 179 K C 0.833 177.456 176.600 0.039 0.000 1.012 179 K CA -0.552 55.739 56.287 0.007 0.000 0.920 179 K CB -0.069 32.431 32.500 -0.001 0.000 1.033 179 K HN 0.059 nan 8.250 nan 0.000 0.478 180 K N -0.291 120.166 120.400 0.095 0.000 2.148 180 K HA 0.016 4.336 4.320 -0.000 0.000 0.204 180 K C 1.058 177.731 176.600 0.122 0.000 1.050 180 K CA 1.502 57.872 56.287 0.138 0.000 0.942 180 K CB 0.139 32.775 32.500 0.226 0.000 0.724 180 K HN 0.836 nan 8.250 nan 0.000 0.446 181 G N -0.073 108.832 108.800 0.175 0.000 2.749 181 G HA2 0.574 4.534 3.960 -0.000 0.000 0.300 181 G HA3 0.574 4.534 3.960 -0.000 0.000 0.300 181 G C -1.482 173.416 174.900 -0.003 0.000 1.352 181 G CA -0.799 44.172 45.100 -0.215 0.000 0.789 181 G HN 0.115 nan 8.290 nan 0.000 0.509 182 F N -2.356 117.249 119.950 -0.574 0.000 2.719 182 F HA 0.745 5.272 4.527 -0.000 0.000 0.309 182 F C -2.111 173.456 175.800 -0.387 0.000 1.138 182 F CA -1.835 55.979 58.000 -0.310 0.000 0.943 182 F CB 1.162 40.115 39.000 -0.079 0.000 1.304 182 F HN 0.488 nan 8.300 nan 0.000 0.445 183 Y N 2.105 122.463 120.300 0.098 0.000 2.387 183 Y HA 0.701 5.251 4.550 0.000 0.000 0.330 183 Y C -0.245 175.783 175.900 0.212 0.000 1.133 183 Y CA -0.959 57.177 58.100 0.061 0.000 1.152 183 Y CB 1.758 40.368 38.460 0.250 0.000 1.215 183 Y HN 0.484 nan 8.280 nan 0.000 0.466 184 L N 2.826 124.145 121.223 0.159 0.000 2.325 184 L HA 0.844 5.184 4.340 -0.000 0.000 0.278 184 L C -0.328 176.413 176.870 -0.215 0.000 1.023 184 L CA -0.846 54.005 54.840 0.017 0.000 0.811 184 L CB 1.531 43.499 42.059 -0.151 0.000 1.249 184 L HN 0.748 nan 8.230 nan 0.000 0.431 185 A N 2.798 125.421 122.820 -0.329 0.000 2.435 185 A HA 0.869 5.189 4.320 -0.000 0.000 0.304 185 A C -1.439 175.680 177.584 -0.775 0.000 1.064 185 A CA -0.383 51.391 52.037 -0.438 0.000 0.727 185 A CB 1.174 20.062 19.000 -0.187 0.000 1.284 185 A HN 0.485 nan 8.150 nan 0.000 0.415 186 F N 0.604 120.400 119.950 -0.256 0.000 2.518 186 F HA 0.550 5.077 4.527 -0.000 0.000 0.323 186 F C 0.268 175.868 175.800 -0.333 0.000 1.129 186 F CA -0.293 57.556 58.000 -0.250 0.000 0.920 186 F CB 2.285 40.995 39.000 -0.482 0.000 1.160 186 F HN 0.627 nan 8.300 nan 0.000 0.440 187 Q N 3.221 122.986 119.800 -0.057 0.000 2.341 187 Q HA 0.275 4.615 4.340 -0.000 0.000 0.268 187 Q C -1.618 174.491 176.000 0.182 0.000 1.013 187 Q CA -0.725 54.899 55.803 -0.298 0.000 0.798 187 Q CB 1.717 29.948 28.738 -0.844 0.000 1.253 187 Q HN 0.782 nan 8.270 nan 0.000 0.457 188 D N 2.152 122.727 120.400 0.291 0.000 2.210 188 D HA 0.250 4.890 4.640 -0.000 0.000 0.249 188 D C 0.188 176.525 176.300 0.062 0.000 1.062 188 D CA -0.570 53.514 54.000 0.141 0.000 0.891 188 D CB 1.505 42.203 40.800 -0.169 0.000 1.186 188 D HN 0.315 nan 8.370 nan 0.000 0.432 189 V N 1.059 121.010 119.914 0.061 0.000 3.078 189 V HA 0.659 4.779 4.120 -0.000 0.000 0.344 189 V C 0.827 176.938 176.094 0.029 0.000 1.409 189 V CA 0.046 62.379 62.300 0.055 0.000 1.146 189 V CB 0.044 31.913 31.823 0.077 0.000 1.126 189 V HN 0.857 nan 8.190 nan 0.000 0.513 190 G N -0.450 108.347 108.800 -0.006 0.000 2.157 190 G HA2 0.296 4.256 3.960 -0.000 0.000 0.114 190 G HA3 0.296 4.256 3.960 -0.000 0.000 0.114 190 G C 0.065 174.952 174.900 -0.022 0.000 1.041 190 G CA 0.097 45.186 45.100 -0.018 0.000 0.714 190 G HN 1.400 nan 8.290 nan 0.000 0.492 191 A N -1.000 121.797 122.820 -0.038 0.000 2.261 191 A HA 0.790 5.110 4.320 -0.000 0.000 0.323 191 A C 0.385 177.920 177.584 -0.082 0.000 1.107 191 A CA -0.085 51.937 52.037 -0.024 0.000 0.883 191 A CB 1.573 20.593 19.000 0.034 0.000 1.251 191 A HN 1.339 nan 8.150 nan 0.000 0.502 192 c N 1.701 120.272 118.600 -0.047 0.000 2.242 192 c HA 0.672 5.242 4.570 -0.000 0.000 0.317 192 c C -0.619 173.442 174.090 -0.047 0.000 1.087 192 c CA -0.444 55.845 56.329 -0.067 0.000 1.535 192 c CB -2.643 39.846 42.510 -0.034 0.000 1.893 192 c HN 0.491 nan 8.230 nan 0.000 0.426 193 I N 4.451 124.950 120.570 -0.118 0.000 2.474 193 I HA 0.566 4.736 4.170 -0.000 0.000 0.294 193 I C 0.294 176.389 176.117 -0.036 0.000 1.005 193 I CA -0.299 60.959 61.300 -0.070 0.000 1.113 193 I CB 1.768 39.646 38.000 -0.203 0.000 1.289 193 I HN 0.586 nan 8.210 nan 0.000 0.436 194 A N 6.401 129.257 122.820 0.061 0.000 2.316 194 A HA 0.560 4.880 4.320 -0.000 0.000 0.324 194 A C -0.782 176.895 177.584 0.155 0.000 1.375 194 A CA -0.461 51.627 52.037 0.084 0.000 0.882 194 A CB 0.533 19.564 19.000 0.052 0.000 1.152 194 A HN 0.612 nan 8.150 nan 0.000 0.512 195 L N 4.726 126.056 121.223 0.178 0.000 2.385 195 L HA 0.285 4.625 4.340 -0.000 0.000 0.285 195 L C 0.657 177.611 176.870 0.140 0.000 1.125 195 L CA 0.479 55.410 54.840 0.151 0.000 0.890 195 L CB 0.552 42.618 42.059 0.012 0.000 1.251 195 L HN 0.426 nan 8.230 nan 0.000 0.445 196 V N 2.554 122.552 119.914 0.140 0.000 2.649 196 V HA 0.139 4.259 4.120 -0.000 0.000 0.248 196 V C 0.963 177.103 176.094 0.077 0.000 1.054 196 V CA 1.104 63.450 62.300 0.076 0.000 1.073 196 V CB -0.046 31.813 31.823 0.060 0.000 0.699 196 V HN 0.813 nan 8.190 nan 0.000 0.463 197 S N -0.917 114.859 115.700 0.128 0.000 2.543 197 S HA 0.624 5.094 4.470 -0.000 0.000 0.273 197 S C -1.435 173.281 174.600 0.192 0.000 1.152 197 S CA -0.447 57.836 58.200 0.138 0.000 0.910 197 S CB 1.971 65.239 63.200 0.114 0.000 1.105 197 S HN -0.080 nan 8.310 nan 0.000 0.465 198 V N 4.896 124.948 119.914 0.231 0.000 2.483 198 V HA 0.586 4.706 4.120 -0.000 0.000 0.297 198 V C -0.654 175.624 176.094 0.307 0.000 1.027 198 V CA -0.696 61.785 62.300 0.303 0.000 0.855 198 V CB 1.751 33.820 31.823 0.410 0.000 0.995 198 V HN 0.824 nan 8.190 nan 0.000 0.424 199 K N 3.450 124.041 120.400 0.319 0.000 2.397 199 K HA 0.808 5.128 4.320 -0.000 0.000 0.253 199 K C -1.467 175.382 176.600 0.416 0.000 0.932 199 K CA -0.700 55.798 56.287 0.351 0.000 0.795 199 K CB 2.734 35.432 32.500 0.331 0.000 1.159 199 K HN 0.448 nan 8.250 nan 0.000 0.424 200 V N 4.168 124.309 119.914 0.377 0.000 2.487 200 V HA 0.541 4.661 4.120 -0.000 0.000 0.298 200 V C -1.119 175.193 176.094 0.362 0.000 1.028 200 V CA -0.834 61.635 62.300 0.282 0.000 0.860 200 V CB 0.462 32.419 31.823 0.224 0.000 0.991 200 V HN 0.807 nan 8.190 nan 0.000 0.427 201 Y N 3.751 124.187 120.300 0.226 0.000 2.656 201 Y HA 0.853 5.403 4.550 -0.000 0.000 0.334 201 Y C -1.196 174.900 175.900 0.328 0.000 1.179 201 Y CA -1.772 56.448 58.100 0.200 0.000 1.050 201 Y CB 1.462 39.982 38.460 0.100 0.000 1.308 201 Y HN 0.668 nan 8.280 nan 0.000 0.456 202 Y N -0.931 119.550 120.300 0.301 0.000 2.644 202 Y HA 0.832 5.382 4.550 -0.000 0.000 0.338 202 Y C -1.780 174.278 175.900 0.264 0.000 1.119 202 Y CA -2.028 56.222 58.100 0.249 0.000 1.060 202 Y CB 1.870 40.386 38.460 0.093 0.000 1.294 202 Y HN 0.582 nan 8.280 nan 0.000 0.472 203 K N 2.254 122.874 120.400 0.367 0.000 2.244 203 K HA 0.401 4.721 4.320 -0.000 0.000 0.260 203 K C -0.812 175.939 176.600 0.252 0.000 0.951 203 K CA -1.028 55.379 56.287 0.200 0.000 0.826 203 K CB 2.168 34.795 32.500 0.212 0.000 1.108 203 K HN 0.559 nan 8.250 nan 0.000 0.433 204 K N 0.000 120.483 120.400 0.138 0.000 2.780 204 K HA 0.000 4.320 4.320 -0.000 0.000 0.191 204 K CA 0.000 56.389 56.287 0.171 0.000 0.838 204 K CB 0.000 32.556 32.500 0.094 0.000 1.064 204 K HN 0.000 nan 8.250 nan 0.000 0.543