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 2xwb_1_J DATA FIRST_RESID 1 DATA SEQUENCE ILGGREAEAH ARPYMASVQL NGAHLcGGVL VAEQWVLSAA HcLEDAADGK DATA SEQUENCE VQVLLGAHSL SQPEPSKRLY DVLRAVPHPD SQPDTIDHDL LLLQLSEKAT DATA SEQUENCE LGPAVRPLPW QRVDRDVAPG TLcDVAGWGI VNHAGRRPDS LQHVLLPVLD DATA SEQUENCE RATcNRRTHH DGAITERLMc AESNRRDScK GDAGGPLVcG GVLEGVVTSG DATA SEQUENCE SRVcGNRKKP GIYTRVASYA AWIDSVLA 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 I HA 0.000 nan 4.170 nan 0.000 0.288 1 I C 0.000 176.074 176.117 -0.072 0.000 1.063 1 I CA 0.000 61.270 61.300 -0.051 0.000 1.566 1 I CB 0.000 37.955 38.000 -0.075 0.000 1.214 2 L N 4.333 125.515 121.223 -0.069 0.000 2.367 2 L HA 0.444 4.784 4.340 -0.000 0.000 0.275 2 L C 1.435 178.266 176.870 -0.066 0.000 1.129 2 L CA 0.343 55.128 54.840 -0.090 0.000 0.839 2 L CB 0.885 42.882 42.059 -0.104 0.000 1.133 2 L HN 0.924 nan 8.230 nan 0.000 0.453 3 G N 2.719 111.477 108.800 -0.070 0.000 2.273 3 G HA2 -0.200 3.760 3.960 -0.000 0.000 0.280 3 G HA3 -0.200 3.760 3.960 -0.000 0.000 0.280 3 G C 0.427 175.279 174.900 -0.081 0.000 1.047 3 G CA 0.165 45.230 45.100 -0.059 0.000 0.869 3 G HN 0.982 nan 8.290 nan 0.000 0.502 4 G N -1.174 107.562 108.800 -0.106 0.000 2.568 4 G HA2 0.775 4.735 3.960 -0.000 0.000 0.293 4 G HA3 0.775 4.735 3.960 -0.000 0.000 0.293 4 G C 0.038 174.818 174.900 -0.199 0.000 1.347 4 G CA -0.945 44.056 45.100 -0.165 0.000 1.039 4 G HN 0.568 nan 8.290 nan 0.000 0.523 5 R N -0.939 119.364 120.500 -0.327 0.000 2.837 5 R HA 0.337 4.677 4.340 -0.000 0.000 0.271 5 R C -0.875 175.307 176.300 -0.195 0.000 0.993 5 R CA -0.808 55.128 56.100 -0.274 0.000 0.931 5 R CB 2.337 32.432 30.300 -0.341 0.000 1.206 5 R HN 0.611 nan 8.270 nan 0.000 0.474 6 E N 1.807 121.974 120.200 -0.055 0.000 2.104 6 E HA 0.217 4.567 4.350 -0.000 0.000 0.278 6 E C -0.548 176.147 176.600 0.160 0.000 1.127 6 E CA -0.306 56.114 56.400 0.034 0.000 0.897 6 E CB 0.723 30.456 29.700 0.054 0.000 1.043 6 E HN 0.610 nan 8.360 nan 0.000 0.410 7 A N 4.883 127.857 122.820 0.256 0.000 2.507 7 A HA 0.003 4.323 4.320 -0.000 0.000 0.235 7 A C 0.145 177.841 177.584 0.187 0.000 1.070 7 A CA 0.006 52.210 52.037 0.278 0.000 0.768 7 A CB 0.285 19.366 19.000 0.136 0.000 1.011 7 A HN 0.777 nan 8.150 nan 0.000 0.502 8 E N 0.610 120.832 120.200 0.037 0.000 2.373 8 E HA 0.341 4.691 4.350 -0.000 0.000 0.267 8 E C 0.445 176.936 176.600 -0.182 0.000 1.032 8 E CA 0.089 56.454 56.400 -0.059 0.000 0.889 8 E CB 0.734 30.407 29.700 -0.046 0.000 0.984 8 E HN 0.785 nan 8.360 nan 0.000 0.425 9 A N 4.305 126.869 122.820 -0.427 0.000 2.563 9 A HA -0.128 4.192 4.320 -0.000 0.000 0.256 9 A C 0.157 177.645 177.584 -0.161 0.000 1.056 9 A CA 0.288 51.941 52.037 -0.639 0.000 0.775 9 A CB -0.439 18.329 19.000 -0.387 0.000 0.973 9 A HN 0.889 nan 8.150 nan 0.000 0.516 10 H N 0.047 119.109 119.070 -0.013 0.000 2.820 10 H HA -0.263 4.293 4.556 -0.000 0.000 0.295 10 H C 1.258 176.573 175.328 -0.021 0.000 1.187 10 H CA 0.915 56.974 56.048 0.019 0.000 1.144 10 H CB -1.767 28.007 29.762 0.019 0.000 1.354 10 H HN 1.003 nan 8.280 nan 0.000 0.395 11 A N 0.608 123.436 122.820 0.013 0.000 2.208 11 A HA 0.069 4.389 4.320 -0.000 0.000 0.209 11 A C 1.418 178.972 177.584 -0.050 0.000 1.161 11 A CA 0.384 52.412 52.037 -0.015 0.000 0.782 11 A CB 0.247 19.215 19.000 -0.053 0.000 0.816 11 A HN 0.346 nan 8.150 nan 0.000 0.477 12 R N -0.502 119.918 120.500 -0.134 0.000 2.585 12 R HA 0.236 4.576 4.340 -0.000 0.000 0.278 12 R C -2.389 173.659 176.300 -0.420 0.000 1.663 12 R CA -1.565 54.287 56.100 -0.414 0.000 1.592 12 R CB 0.871 30.789 30.300 -0.636 0.000 1.200 12 R HN 0.091 nan 8.270 nan 0.000 0.611 13 P HA -0.212 nan 4.420 nan 0.000 0.217 13 P C 0.706 178.019 177.300 0.021 0.000 1.148 13 P CA 1.276 64.386 63.100 0.017 0.000 0.828 13 P CB 0.037 31.801 31.700 0.107 0.000 0.783 14 Y N -2.742 117.611 120.300 0.089 0.000 2.439 14 Y HA 0.165 4.715 4.550 -0.000 0.000 0.292 14 Y C 1.218 177.180 175.900 0.103 0.000 1.130 14 Y CA -0.523 57.629 58.100 0.087 0.000 1.254 14 Y CB -1.461 37.046 38.460 0.078 0.000 1.000 14 Y HN -0.157 nan 8.280 nan 0.000 0.554 15 M N 2.077 121.518 119.600 -0.265 0.000 2.269 15 M HA 0.408 4.888 4.480 -0.000 0.000 0.350 15 M C -0.305 176.092 176.300 0.163 0.000 1.429 15 M CA -0.506 54.762 55.300 -0.052 0.000 1.063 15 M CB -0.065 32.423 32.600 -0.186 0.000 1.841 15 M HN 0.356 nan 8.290 nan 0.000 0.455 16 A N 3.496 126.459 122.820 0.237 0.000 2.386 16 A HA 0.798 5.117 4.320 -0.000 0.000 0.308 16 A C -0.858 176.905 177.584 0.297 0.000 1.128 16 A CA -0.688 51.483 52.037 0.223 0.000 0.789 16 A CB 1.593 20.673 19.000 0.133 0.000 1.325 16 A HN 0.725 nan 8.150 nan 0.000 0.437 17 S N 1.092 116.864 115.700 0.120 0.000 2.542 17 S HA 0.442 4.912 4.470 -0.000 0.000 0.245 17 S C -0.769 173.758 174.600 -0.121 0.000 1.325 17 S CA -0.436 57.753 58.200 -0.018 0.000 1.176 17 S CB -0.126 62.863 63.200 -0.352 0.000 1.045 17 S HN 0.789 nan 8.310 nan 0.000 0.481 18 V N 6.005 125.834 119.914 -0.141 0.000 2.450 18 V HA 0.195 4.315 4.120 -0.000 0.000 0.281 18 V C 0.287 176.237 176.094 -0.240 0.000 1.019 18 V CA 0.395 62.603 62.300 -0.153 0.000 1.062 18 V CB 0.365 32.115 31.823 -0.122 0.000 0.979 18 V HN 0.777 nan 8.190 nan 0.000 0.477 19 Q N 3.990 123.698 119.800 -0.153 0.000 2.340 19 Q HA 0.573 4.913 4.340 -0.000 0.000 0.268 19 Q C -1.086 174.864 176.000 -0.084 0.000 1.031 19 Q CA -0.916 54.806 55.803 -0.135 0.000 0.804 19 Q CB 2.789 31.463 28.738 -0.107 0.000 1.286 19 Q HN 0.600 nan 8.270 nan 0.000 0.448 20 L N 3.810 124.991 121.223 -0.070 0.000 2.272 20 L HA 0.391 4.731 4.340 -0.000 0.000 0.289 20 L C -0.778 176.074 176.870 -0.031 0.000 1.032 20 L CA 0.091 54.905 54.840 -0.043 0.000 0.810 20 L CB 0.588 42.626 42.059 -0.036 0.000 1.205 20 L HN 0.596 nan 8.230 nan 0.000 0.422 21 N N 4.178 122.862 118.700 -0.027 0.000 2.727 21 N HA -0.184 4.556 4.740 -0.000 0.000 0.251 21 N C 0.872 176.368 175.510 -0.024 0.000 1.040 21 N CA 1.200 54.237 53.050 -0.021 0.000 0.712 21 N CB -1.443 37.035 38.487 -0.015 0.000 0.912 21 N HN 1.198 nan 8.380 nan 0.000 0.545 22 G N -1.814 106.967 108.800 -0.031 0.000 2.258 22 G HA2 0.021 3.981 3.960 -0.000 0.000 0.274 22 G HA3 0.021 3.981 3.960 -0.000 0.000 0.274 22 G C 0.131 175.011 174.900 -0.034 0.000 1.021 22 G CA 0.975 46.054 45.100 -0.035 0.000 0.798 22 G HN 1.411 nan 8.290 nan 0.000 0.507 23 A N -0.870 121.931 122.820 -0.031 0.000 2.427 23 A HA 0.696 5.016 4.320 -0.000 0.000 0.298 23 A C -0.252 177.328 177.584 -0.006 0.000 1.036 23 A CA -0.073 51.956 52.037 -0.013 0.000 0.701 23 A CB 0.881 19.880 19.000 -0.000 0.000 1.250 23 A HN 1.164 nan 8.150 nan 0.000 0.412 24 H N 1.340 120.355 119.070 -0.091 0.000 3.064 24 H HA 0.225 4.781 4.556 -0.000 0.000 0.329 24 H C 0.537 175.847 175.328 -0.031 0.000 1.020 24 H CA 1.025 57.019 56.048 -0.091 0.000 1.402 24 H CB 0.600 30.286 29.762 -0.127 0.000 1.379 24 H HN 0.635 nan 8.280 nan 0.000 0.594 25 L N 4.068 125.069 121.223 -0.370 0.000 2.691 25 L HA 0.341 4.681 4.340 -0.000 0.000 0.185 25 L C -0.370 176.396 176.870 -0.173 0.000 1.081 25 L CA 0.733 55.483 54.840 -0.149 0.000 0.865 25 L CB 0.394 42.382 42.059 -0.118 0.000 1.370 25 L HN 0.669 nan 8.230 nan 0.000 0.488 26 c N -0.333 118.058 118.600 -0.349 0.000 3.154 26 c HA 0.833 5.403 4.570 -0.000 0.000 0.312 26 c C 0.437 174.454 174.090 -0.122 0.000 1.349 26 c CA -0.776 55.467 56.329 -0.143 0.000 1.518 26 c CB 0.929 43.370 42.510 -0.115 0.000 1.934 26 c HN 0.550 nan 8.230 nan 0.000 0.462 27 G N -0.133 108.732 108.800 0.109 0.000 2.448 27 G HA2 0.621 4.581 3.960 -0.000 0.000 0.285 27 G HA3 0.621 4.581 3.960 -0.000 0.000 0.285 27 G C -0.247 174.729 174.900 0.127 0.000 1.176 27 G CA 0.063 45.291 45.100 0.213 0.000 0.852 27 G HN 1.230 nan 8.290 nan 0.000 0.530 28 G N -1.820 107.077 108.800 0.162 0.000 2.672 28 G HA2 0.648 4.608 3.960 -0.000 0.000 0.292 28 G HA3 0.648 4.608 3.960 -0.000 0.000 0.292 28 G C -1.690 173.307 174.900 0.161 0.000 1.375 28 G CA -0.524 44.649 45.100 0.123 0.000 0.890 28 G HN 1.268 nan 8.290 nan 0.000 0.476 29 V N 0.891 120.893 119.914 0.146 0.000 2.686 29 V HA 0.602 4.722 4.120 -0.000 0.000 0.306 29 V C -1.074 175.115 176.094 0.158 0.000 1.065 29 V CA -0.929 61.488 62.300 0.195 0.000 0.894 29 V CB 1.710 33.659 31.823 0.210 0.000 1.004 29 V HN 0.777 nan 8.190 nan 0.000 0.424 30 L N 7.629 128.964 121.223 0.186 0.000 2.462 30 L HA 0.305 4.645 4.340 -0.000 0.000 0.283 30 L C 1.083 178.048 176.870 0.158 0.000 1.166 30 L CA 0.864 55.791 54.840 0.144 0.000 0.964 30 L CB 1.076 43.211 42.059 0.127 0.000 1.294 30 L HN 0.733 nan 8.230 nan 0.000 0.449 31 V N 2.103 122.096 119.914 0.132 0.000 2.951 31 V HA 0.459 4.579 4.120 -0.000 0.000 0.255 31 V C 0.934 177.149 176.094 0.201 0.000 1.088 31 V CA 0.852 63.235 62.300 0.138 0.000 1.109 31 V CB -0.861 30.926 31.823 -0.060 0.000 0.724 31 V HN 0.711 nan 8.190 nan 0.000 0.471 32 A N -0.179 122.760 122.820 0.198 0.000 2.475 32 A HA 0.657 4.977 4.320 -0.000 0.000 0.281 32 A C 0.624 178.306 177.584 0.163 0.000 1.263 32 A CA -0.121 52.049 52.037 0.222 0.000 0.776 32 A CB 0.871 20.069 19.000 0.330 0.000 1.347 32 A HN 0.169 nan 8.150 nan 0.000 0.443 33 E N -0.682 119.606 120.200 0.145 0.000 2.427 33 E HA -0.044 4.306 4.350 -0.000 0.000 0.196 33 E C 0.446 177.043 176.600 -0.006 0.000 1.028 33 E CA 0.861 57.300 56.400 0.065 0.000 0.864 33 E CB 0.298 30.036 29.700 0.063 0.000 0.813 33 E HN 0.536 nan 8.360 nan 0.000 0.514 34 Q N -0.634 119.174 119.800 0.014 0.000 2.063 34 Q HA 0.121 4.461 4.340 -0.000 0.000 0.258 34 Q C -1.747 173.983 176.000 -0.451 0.000 0.855 34 Q CA -0.259 55.415 55.803 -0.215 0.000 1.057 34 Q CB 0.574 29.163 28.738 -0.248 0.000 1.267 34 Q HN 0.063 nan 8.270 nan 0.000 0.419 35 W N -0.060 121.201 121.300 -0.064 0.000 3.129 35 W HA 0.562 5.222 4.660 -0.000 0.000 0.333 35 W C -1.023 175.461 176.519 -0.058 0.000 1.141 35 W CA -0.681 56.625 57.345 -0.065 0.000 1.224 35 W CB 1.819 31.236 29.460 -0.072 0.000 1.393 35 W HN -0.209 nan 8.180 nan 0.000 0.499 36 V N 4.630 124.658 119.914 0.190 0.000 2.443 36 V HA 0.342 4.462 4.120 -0.000 0.000 0.293 36 V C -0.684 175.479 176.094 0.116 0.000 1.021 36 V CA -0.927 61.440 62.300 0.112 0.000 0.848 36 V CB 1.209 33.062 31.823 0.050 0.000 0.998 36 V HN 0.398 nan 8.190 nan 0.000 0.424 37 L N 4.599 125.868 121.223 0.075 0.000 2.350 37 L HA 0.822 5.162 4.340 -0.000 0.000 0.275 37 L C 0.198 177.099 176.870 0.053 0.000 1.099 37 L CA 1.296 56.164 54.840 0.047 0.000 0.808 37 L CB 1.500 43.540 42.059 -0.032 0.000 1.149 37 L HN 0.813 nan 8.230 nan 0.000 0.442 38 S N 2.679 118.406 115.700 0.044 0.000 2.800 38 S HA 0.861 5.331 4.470 -0.000 0.000 0.293 38 S C -1.339 173.251 174.600 -0.017 0.000 1.209 38 S CA -0.203 58.008 58.200 0.019 0.000 0.884 38 S CB 0.618 63.822 63.200 0.007 0.000 1.244 38 S HN 1.036 nan 8.310 nan 0.000 0.540 39 A N 0.641 123.419 122.820 -0.070 0.000 2.327 39 A HA 0.747 5.067 4.320 -0.000 0.000 0.283 39 A C 1.115 178.599 177.584 -0.165 0.000 1.127 39 A CA 0.229 52.191 52.037 -0.126 0.000 0.810 39 A CB 0.428 19.300 19.000 -0.212 0.000 1.066 39 A HN 1.371 nan 8.150 nan 0.000 0.492 40 A N 1.195 123.960 122.820 -0.092 0.000 1.968 40 A HA -0.077 4.243 4.320 -0.000 0.000 0.217 40 A C 1.713 179.268 177.584 -0.048 0.000 1.169 40 A CA 1.474 53.483 52.037 -0.047 0.000 0.638 40 A CB -0.880 18.111 19.000 -0.015 0.000 0.812 40 A HN 1.066 nan 8.150 nan 0.000 0.446 41 H N -1.647 117.413 119.070 -0.016 0.000 2.561 41 H HA -0.043 4.513 4.556 -0.000 0.000 0.278 41 H C 1.590 176.917 175.328 -0.002 0.000 1.014 41 H CA 1.184 57.226 56.048 -0.010 0.000 1.211 41 H CB -0.760 28.992 29.762 -0.017 0.000 1.365 41 H HN 0.417 nan 8.280 nan 0.000 0.594 42 c N 0.748 119.125 118.600 -0.372 0.000 2.446 42 c HA 0.000 4.570 4.570 -0.000 0.000 0.279 42 c C 2.128 176.171 174.090 -0.078 0.000 1.366 42 c CA 0.033 56.221 56.329 -0.235 0.000 1.763 42 c CB -0.806 41.553 42.510 -0.251 0.000 1.929 42 c HN 0.390 nan 8.230 nan 0.000 0.509 43 L N 0.791 121.985 121.223 -0.048 0.000 2.685 43 L HA 0.146 4.486 4.340 -0.000 0.000 0.233 43 L C 1.866 178.742 176.870 0.010 0.000 1.173 43 L CA 0.996 55.828 54.840 -0.013 0.000 0.961 43 L CB -0.992 41.065 42.059 -0.004 0.000 1.217 43 L HN 0.382 nan 8.230 nan 0.000 0.478 44 E N -0.596 119.619 120.200 0.026 0.000 2.230 44 E HA -0.084 4.266 4.350 -0.000 0.000 0.192 44 E C 0.534 177.153 176.600 0.031 0.000 0.987 44 E CA 0.762 57.185 56.400 0.039 0.000 0.841 44 E CB 0.271 30.009 29.700 0.065 0.000 0.783 44 E HN 0.413 nan 8.360 nan 0.000 0.481 45 D N -0.154 120.264 120.400 0.029 0.000 2.369 45 D HA 0.144 4.784 4.640 -0.000 0.000 0.211 45 D C 0.955 177.262 176.300 0.012 0.000 1.077 45 D CA 0.127 54.140 54.000 0.023 0.000 0.842 45 D CB 0.442 41.260 40.800 0.029 0.000 0.947 45 D HN 0.081 nan 8.370 nan 0.000 0.509 46 A N 1.191 124.015 122.820 0.007 0.000 2.260 46 A HA 0.422 4.742 4.320 -0.000 0.000 0.208 46 A C 1.838 179.424 177.584 0.003 0.000 1.588 46 A CA 1.888 53.925 52.037 0.000 0.000 0.600 46 A CB -0.881 18.116 19.000 -0.005 0.000 1.142 46 A HN 0.269 nan 8.150 nan 0.000 0.494 47 A N -0.847 121.975 122.820 0.004 0.000 3.386 47 A HA -0.335 3.985 4.320 -0.000 0.000 0.340 47 A C 0.840 178.425 177.584 0.002 0.000 1.797 47 A CA 2.037 54.077 52.037 0.005 0.000 0.939 47 A CB -2.172 16.832 19.000 0.008 0.000 1.453 47 A HN 0.942 nan 8.150 nan 0.000 0.623 48 D N 1.440 121.841 120.400 0.002 0.000 2.558 48 D HA 0.488 5.128 4.640 -0.000 0.000 0.221 48 D C 0.103 176.401 176.300 -0.002 0.000 1.143 48 D CA 1.705 55.705 54.000 0.000 0.000 1.010 48 D CB -0.694 40.106 40.800 0.001 0.000 1.068 48 D HN 1.225 nan 8.370 nan 0.000 0.511 49 G N 1.148 109.945 108.800 -0.005 0.000 2.559 49 G HA2 0.303 4.263 3.960 -0.000 0.000 0.291 49 G HA3 0.303 4.263 3.960 -0.000 0.000 0.291 49 G C -1.412 173.481 174.900 -0.011 0.000 1.424 49 G CA -0.952 44.143 45.100 -0.008 0.000 0.786 49 G HN 0.157 nan 8.290 nan 0.000 0.485 50 K N 1.160 121.551 120.400 -0.015 0.000 2.414 50 K HA 0.543 4.863 4.320 -0.000 0.000 0.251 50 K C -0.331 176.256 176.600 -0.022 0.000 1.037 50 K CA -0.446 55.831 56.287 -0.017 0.000 0.980 50 K CB 1.011 33.501 32.500 -0.018 0.000 1.280 50 K HN 0.277 nan 8.250 nan 0.000 0.451 51 V N 4.321 124.223 119.914 -0.021 0.000 2.614 51 V HA 0.127 4.247 4.120 -0.000 0.000 0.291 51 V C 0.123 176.202 176.094 -0.025 0.000 1.049 51 V CA -0.008 62.275 62.300 -0.027 0.000 1.038 51 V CB 1.082 32.891 31.823 -0.024 0.000 0.980 51 V HN 0.813 nan 8.190 nan 0.000 0.481 52 Q N 2.583 122.366 119.800 -0.029 0.000 2.687 52 Q HA 0.784 5.124 4.340 -0.000 0.000 0.305 52 Q C -1.778 174.213 176.000 -0.014 0.000 1.006 52 Q CA -0.881 54.913 55.803 -0.014 0.000 0.763 52 Q CB 2.896 31.625 28.738 -0.015 0.000 1.506 52 Q HN 0.475 nan 8.270 nan 0.000 0.459 53 V N 1.698 121.626 119.914 0.023 0.000 2.569 53 V HA 0.316 4.436 4.120 -0.000 0.000 0.301 53 V C -1.523 174.619 176.094 0.080 0.000 1.044 53 V CA -0.628 61.688 62.300 0.027 0.000 0.874 53 V CB 1.764 33.597 31.823 0.016 0.000 1.002 53 V HN 0.519 nan 8.190 nan 0.000 0.424 54 L N 6.715 127.956 121.223 0.030 0.000 2.255 54 L HA 0.616 4.956 4.340 -0.000 0.000 0.289 54 L C -0.597 176.325 176.870 0.086 0.000 1.046 54 L CA 0.444 55.311 54.840 0.046 0.000 0.816 54 L CB 0.620 42.643 42.059 -0.060 0.000 1.197 54 L HN 0.534 nan 8.230 nan 0.000 0.427 55 L N 4.199 125.520 121.223 0.164 0.000 2.358 55 L HA 0.593 4.933 4.340 -0.000 0.000 0.268 55 L C 1.208 178.190 176.870 0.187 0.000 1.032 55 L CA -0.565 54.370 54.840 0.158 0.000 0.805 55 L CB 1.436 43.562 42.059 0.112 0.000 1.253 55 L HN 0.777 nan 8.230 nan 0.000 0.452 56 G N 1.256 110.173 108.800 0.196 0.000 2.341 56 G HA2 -0.159 3.801 3.960 -0.000 0.000 0.292 56 G HA3 -0.159 3.801 3.960 -0.000 0.000 0.292 56 G C 0.009 175.127 174.900 0.363 0.000 1.021 56 G CA 0.459 45.707 45.100 0.248 0.000 0.905 56 G HN 0.887 nan 8.290 nan 0.000 0.508 57 A N -1.594 121.418 122.820 0.319 0.000 2.356 57 A HA 0.886 5.206 4.320 -0.000 0.000 0.323 57 A C 0.237 177.984 177.584 0.272 0.000 1.119 57 A CA 0.474 52.686 52.037 0.291 0.000 0.790 57 A CB 1.370 20.441 19.000 0.118 0.000 1.273 57 A HN 0.896 nan 8.150 nan 0.000 0.452 58 H N 0.437 119.537 119.070 0.050 0.000 2.348 58 H HA 0.327 4.883 4.556 -0.000 0.000 0.233 58 H C 0.621 176.086 175.328 0.228 0.000 0.889 58 H CA 1.083 57.151 56.048 0.034 0.000 1.034 58 H CB 0.469 30.007 29.762 -0.373 0.000 1.393 58 H HN 0.599 nan 8.280 nan 0.000 0.422 59 S N 0.609 116.427 115.700 0.197 0.000 2.442 59 S HA 0.249 4.719 4.470 -0.000 0.000 0.297 59 S C 1.010 175.621 174.600 0.017 0.000 1.131 59 S CA -0.658 57.613 58.200 0.120 0.000 1.092 59 S CB 0.554 63.839 63.200 0.143 0.000 0.998 59 S HN 0.443 nan 8.310 nan 0.000 0.478 60 L N 4.034 125.209 121.223 -0.079 0.000 2.395 60 L HA 0.028 4.368 4.340 -0.000 0.000 0.218 60 L C 2.174 178.992 176.870 -0.087 0.000 1.130 60 L CA 0.849 55.578 54.840 -0.184 0.000 0.826 60 L CB -0.428 41.446 42.059 -0.309 0.000 0.941 60 L HN 0.785 nan 8.230 nan 0.000 0.451 61 S N -2.066 113.614 115.700 -0.034 0.000 2.811 61 S HA 0.054 4.524 4.470 -0.000 0.000 0.237 61 S C 0.874 175.478 174.600 0.006 0.000 1.038 61 S CA -0.488 57.703 58.200 -0.015 0.000 0.881 61 S CB -0.176 63.019 63.200 -0.008 0.000 0.815 61 S HN 0.235 nan 8.310 nan 0.000 0.582 62 Q N 3.064 122.880 119.800 0.027 0.000 2.315 62 Q HA 0.271 4.611 4.340 -0.000 0.000 0.289 62 Q C -2.572 173.456 176.000 0.046 0.000 1.044 62 Q CA -1.385 54.442 55.803 0.040 0.000 0.920 62 Q CB -0.123 28.650 28.738 0.058 0.000 1.214 62 Q HN 0.296 nan 8.270 nan 0.000 0.392 63 P HA 0.001 nan 4.420 nan 0.000 0.271 63 P C -1.157 176.178 177.300 0.058 0.000 1.220 63 P CA 0.337 63.459 63.100 0.037 0.000 0.768 63 P CB 0.612 32.326 31.700 0.023 0.000 0.848 64 E N 4.189 124.430 120.200 0.068 0.000 2.275 64 E HA 0.207 4.557 4.350 -0.000 0.000 0.270 64 E C -1.946 174.682 176.600 0.046 0.000 0.882 64 E CA -1.836 54.617 56.400 0.089 0.000 0.758 64 E CB 1.501 31.316 29.700 0.190 0.000 1.195 64 E HN 0.224 nan 8.360 nan 0.000 0.419 65 P HA -0.191 nan 4.420 nan 0.000 0.219 65 P C 1.086 178.372 177.300 -0.022 0.000 1.146 65 P CA 1.172 64.266 63.100 -0.010 0.000 0.808 65 P CB 0.235 31.921 31.700 -0.024 0.000 0.779 66 S N -2.477 113.195 115.700 -0.047 0.000 2.524 66 S HA 0.101 4.571 4.470 -0.000 0.000 0.216 66 S C 0.811 175.433 174.600 0.036 0.000 0.987 66 S CA -0.126 58.040 58.200 -0.057 0.000 0.909 66 S CB -0.479 62.581 63.200 -0.233 0.000 0.781 66 S HN 0.069 nan 8.310 nan 0.000 0.521 67 K N 1.638 122.080 120.400 0.070 0.000 2.326 67 K HA 0.387 4.707 4.320 -0.000 0.000 0.275 67 K C -0.073 176.554 176.600 0.045 0.000 1.018 67 K CA -0.022 56.319 56.287 0.090 0.000 0.962 67 K CB 0.537 33.087 32.500 0.084 0.000 0.953 67 K HN 0.241 nan 8.250 nan 0.000 0.475 68 R N 2.653 123.187 120.500 0.057 0.000 2.536 68 R HA 0.208 4.548 4.340 -0.000 0.000 0.269 68 R C -2.020 174.272 176.300 -0.013 0.000 1.113 68 R CA -0.783 55.299 56.100 -0.030 0.000 0.948 68 R CB 0.850 31.100 30.300 -0.083 0.000 1.237 68 R HN 0.393 nan 8.270 nan 0.000 0.441 69 L N 5.172 126.330 121.223 -0.107 0.000 2.264 69 L HA 0.430 4.770 4.340 -0.000 0.000 0.287 69 L C -1.426 175.377 176.870 -0.111 0.000 1.039 69 L CA -0.226 54.587 54.840 -0.046 0.000 0.829 69 L CB 0.362 42.390 42.059 -0.051 0.000 1.211 69 L HN 0.516 nan 8.230 nan 0.000 0.427 70 Y N 2.067 122.346 120.300 -0.035 0.000 2.326 70 Y HA 0.400 4.950 4.550 -0.000 0.000 0.324 70 Y C 0.337 176.208 175.900 -0.049 0.000 1.291 70 Y CA -0.324 57.751 58.100 -0.042 0.000 1.348 70 Y CB 0.678 39.112 38.460 -0.044 0.000 1.294 70 Y HN 0.511 nan 8.280 nan 0.000 0.525 71 D N 0.016 120.477 120.400 0.102 0.000 2.185 71 D HA 0.326 4.966 4.640 -0.000 0.000 0.247 71 D C -0.969 175.338 176.300 0.011 0.000 1.027 71 D CA -0.498 53.520 54.000 0.030 0.000 0.861 71 D CB 1.812 42.611 40.800 -0.002 0.000 1.202 71 D HN 0.113 nan 8.370 nan 0.000 0.453 72 V N 2.851 122.756 119.914 -0.014 0.000 2.439 72 V HA -0.021 4.099 4.120 -0.000 0.000 0.271 72 V C 1.232 177.293 176.094 -0.054 0.000 1.040 72 V CA -0.117 62.158 62.300 -0.041 0.000 1.002 72 V CB 1.043 32.846 31.823 -0.032 0.000 1.000 72 V HN 0.435 nan 8.190 nan 0.000 0.477 73 L N 4.980 126.147 121.223 -0.094 0.000 2.307 73 L HA 0.336 4.676 4.340 -0.000 0.000 0.211 73 L C 0.994 177.815 176.870 -0.083 0.000 1.099 73 L CA 1.235 56.018 54.840 -0.094 0.000 0.816 73 L CB -0.127 41.850 42.059 -0.137 0.000 0.952 73 L HN 0.697 nan 8.230 nan 0.000 0.455 74 R N -0.457 119.985 120.500 -0.095 0.000 2.633 74 R HA 0.546 4.886 4.340 -0.000 0.000 0.255 74 R C -1.888 174.412 176.300 -0.000 0.000 1.106 74 R CA 0.036 56.113 56.100 -0.039 0.000 0.959 74 R CB 1.178 31.462 30.300 -0.027 0.000 1.259 74 R HN -0.022 nan 8.270 nan 0.000 0.453 75 A N 3.680 126.525 122.820 0.042 0.000 2.273 75 A HA 0.540 4.860 4.320 -0.000 0.000 0.315 75 A C -0.864 176.794 177.584 0.124 0.000 1.256 75 A CA -0.527 51.557 52.037 0.078 0.000 0.851 75 A CB 1.411 20.440 19.000 0.050 0.000 1.172 75 A HN 0.305 nan 8.150 nan 0.000 0.508 76 V N 5.515 125.544 119.914 0.192 0.000 2.266 76 V HA 0.286 4.406 4.120 -0.000 0.000 0.271 76 V C -2.510 173.790 176.094 0.343 0.000 1.032 76 V CA -1.484 60.959 62.300 0.238 0.000 0.806 76 V CB 0.935 32.893 31.823 0.225 0.000 1.052 76 V HN 0.732 nan 8.190 nan 0.000 0.449 77 P HA 0.154 nan 4.420 nan 0.000 0.280 77 P C -0.026 177.380 177.300 0.177 0.000 1.244 77 P CA -0.226 62.987 63.100 0.190 0.000 0.784 77 P CB 0.354 32.111 31.700 0.096 0.000 0.913 78 H N 5.662 124.621 119.070 -0.185 0.000 3.140 78 H HA -0.047 4.509 4.556 -0.000 0.000 0.316 78 H C -1.372 173.814 175.328 -0.237 0.000 0.986 78 H CA -0.530 55.162 56.048 -0.593 0.000 1.397 78 H CB 0.382 29.522 29.762 -1.037 0.000 1.377 78 H HN 0.274 nan 8.280 nan 0.000 0.585 79 P HA -0.124 nan 4.420 nan 0.000 0.216 79 P C 0.155 177.396 177.300 -0.098 0.000 1.150 79 P CA 1.366 64.335 63.100 -0.217 0.000 0.843 79 P CB 0.277 31.820 31.700 -0.261 0.000 0.787 80 D N -1.130 119.269 120.400 -0.002 0.000 2.706 80 D HA 0.065 4.705 4.640 -0.000 0.000 0.236 80 D C -0.105 176.271 176.300 0.127 0.000 1.231 80 D CA 0.216 54.233 54.000 0.029 0.000 0.828 80 D CB -0.489 40.194 40.800 -0.195 0.000 1.015 80 D HN 0.152 nan 8.370 nan 0.000 0.484 81 S N -0.273 115.495 115.700 0.114 0.000 2.448 81 S HA 0.450 4.920 4.470 -0.000 0.000 0.320 81 S C 0.002 174.639 174.600 0.061 0.000 1.071 81 S CA -0.881 57.371 58.200 0.088 0.000 1.113 81 S CB 1.890 65.116 63.200 0.043 0.000 0.972 81 S HN -0.006 nan 8.310 nan 0.000 0.465 82 Q N 2.553 122.390 119.800 0.062 0.000 2.266 82 Q HA 0.361 4.701 4.340 -0.000 0.000 0.261 82 Q C -1.972 174.048 176.000 0.033 0.000 0.985 82 Q CA -2.523 53.305 55.803 0.043 0.000 0.873 82 Q CB 1.577 30.340 28.738 0.041 0.000 1.306 82 Q HN 0.389 nan 8.270 nan 0.000 0.447 83 P HA -0.107 nan 4.420 nan 0.000 0.226 83 P C -0.106 177.196 177.300 0.004 0.000 1.153 83 P CA 1.018 64.132 63.100 0.023 0.000 0.777 83 P CB 0.394 32.109 31.700 0.025 0.000 0.794 84 D N -1.133 119.271 120.400 0.006 0.000 2.194 84 D HA -0.026 4.614 4.640 -0.000 0.000 0.204 84 D C 1.200 177.493 176.300 -0.012 0.000 0.964 84 D CA 1.223 55.222 54.000 -0.002 0.000 0.846 84 D CB -0.334 40.470 40.800 0.006 0.000 0.962 84 D HN 0.277 nan 8.370 nan 0.000 0.490 85 T N -2.234 112.313 114.554 -0.011 0.000 2.858 85 T HA 0.506 4.856 4.350 -0.000 0.000 0.285 85 T C 1.211 175.883 174.700 -0.047 0.000 1.052 85 T CA -0.892 61.192 62.100 -0.027 0.000 1.009 85 T CB 1.374 70.233 68.868 -0.015 0.000 1.241 85 T HN 0.034 nan 8.240 nan 0.000 0.542 86 I N -2.360 118.165 120.570 -0.074 0.000 3.783 86 I HA 0.336 4.506 4.170 -0.000 0.000 0.310 86 I C -0.623 175.416 176.117 -0.131 0.000 1.274 86 I CA -0.463 60.778 61.300 -0.099 0.000 1.294 86 I CB -0.213 37.716 38.000 -0.117 0.000 1.051 86 I HN 0.296 nan 8.210 nan 0.000 0.435 87 D N 3.439 123.744 120.400 -0.157 0.000 2.488 87 D HA -0.031 4.609 4.640 -0.000 0.000 0.238 87 D C 0.461 176.567 176.300 -0.324 0.000 1.138 87 D CA 0.787 54.577 54.000 -0.351 0.000 0.873 87 D CB -0.037 40.539 40.800 -0.374 0.000 1.183 87 D HN 0.330 nan 8.370 nan 0.000 0.458 88 H N 0.031 119.023 119.070 -0.130 0.000 2.677 88 H HA -0.192 4.364 4.556 -0.000 0.000 0.321 88 H C -0.410 174.669 175.328 -0.415 0.000 1.171 88 H CA 0.407 56.220 56.048 -0.392 0.000 1.139 88 H CB -1.446 28.086 29.762 -0.384 0.000 1.515 88 H HN 0.382 nan 8.280 nan 0.000 0.423 89 D N 1.258 121.487 120.400 -0.284 0.000 2.943 89 D HA 0.354 4.994 4.640 -0.000 0.000 0.249 89 D C 0.207 176.380 176.300 -0.213 0.000 1.231 89 D CA -0.128 53.775 54.000 -0.163 0.000 0.979 89 D CB -0.300 40.469 40.800 -0.050 0.000 1.053 89 D HN 0.400 nan 8.370 nan 0.000 0.504 90 L N 1.132 122.160 121.223 -0.326 0.000 2.333 90 L HA 0.601 4.941 4.340 -0.000 0.000 0.269 90 L C -0.787 176.030 176.870 -0.088 0.000 1.010 90 L CA -1.262 53.422 54.840 -0.260 0.000 0.818 90 L CB 2.148 43.944 42.059 -0.439 0.000 1.306 90 L HN 0.041 nan 8.230 nan 0.000 0.430 91 L N 2.810 124.075 121.223 0.070 0.000 2.505 91 L HA 0.537 4.877 4.340 -0.000 0.000 0.266 91 L C -1.663 175.349 176.870 0.237 0.000 0.954 91 L CA -0.044 54.902 54.840 0.177 0.000 0.852 91 L CB 1.865 43.964 42.059 0.067 0.000 1.282 91 L HN 0.391 nan 8.230 nan 0.000 0.403 92 L N 6.024 127.441 121.223 0.323 0.000 2.305 92 L HA 0.550 4.890 4.340 -0.000 0.000 0.284 92 L C -0.941 176.113 176.870 0.307 0.000 1.013 92 L CA -0.515 54.482 54.840 0.262 0.000 0.819 92 L CB 1.546 43.657 42.059 0.086 0.000 1.227 92 L HN 0.533 nan 8.230 nan 0.000 0.417 93 L N 4.155 125.526 121.223 0.246 0.000 2.287 93 L HA 0.430 4.770 4.340 -0.000 0.000 0.287 93 L C -0.102 176.726 176.870 -0.070 0.000 1.022 93 L CA -0.347 54.551 54.840 0.097 0.000 0.814 93 L CB 1.701 43.779 42.059 0.033 0.000 1.217 93 L HN 0.612 nan 8.230 nan 0.000 0.420 94 Q N 3.969 123.549 119.800 -0.367 0.000 2.274 94 Q HA 0.460 4.800 4.340 -0.000 0.000 0.256 94 Q C -0.822 174.897 176.000 -0.468 0.000 0.927 94 Q CA -0.600 54.670 55.803 -0.888 0.000 0.939 94 Q CB 1.230 29.212 28.738 -1.261 0.000 1.201 94 Q HN 0.588 nan 8.270 nan 0.000 0.426 95 L N 2.025 122.991 121.223 -0.428 0.000 2.472 95 L HA 0.084 4.424 4.340 -0.000 0.000 0.260 95 L C 1.701 178.469 176.870 -0.170 0.000 1.209 95 L CA -0.054 54.649 54.840 -0.228 0.000 0.817 95 L CB 0.669 42.577 42.059 -0.252 0.000 1.106 95 L HN 0.854 nan 8.230 nan 0.000 0.479 96 S N -0.621 115.057 115.700 -0.037 0.000 2.447 96 S HA -0.074 4.396 4.470 -0.000 0.000 0.233 96 S C 0.293 174.883 174.600 -0.015 0.000 1.006 96 S CA 0.704 58.890 58.200 -0.023 0.000 0.957 96 S CB -0.428 62.782 63.200 0.016 0.000 0.773 96 S HN 0.799 nan 8.310 nan 0.000 0.507 97 E N -0.744 119.466 120.200 0.017 0.000 2.439 97 E HA 0.418 4.768 4.350 -0.000 0.000 0.279 97 E C -1.714 174.881 176.600 -0.008 0.000 1.077 97 E CA -1.367 55.043 56.400 0.017 0.000 0.849 97 E CB 0.470 30.213 29.700 0.071 0.000 1.408 97 E HN -0.063 nan 8.360 nan 0.000 0.457 98 K N 0.506 120.904 120.400 -0.004 0.000 2.448 98 K HA 0.309 4.629 4.320 -0.000 0.000 0.278 98 K C -0.180 176.419 176.600 -0.003 0.000 1.009 98 K CA 0.295 56.567 56.287 -0.025 0.000 0.995 98 K CB 0.662 33.167 32.500 0.008 0.000 0.917 98 K HN 0.525 nan 8.250 nan 0.000 0.481 99 A N 2.986 125.724 122.820 -0.137 0.000 2.454 99 A HA 0.056 4.376 4.320 -0.000 0.000 0.260 99 A C 0.050 177.666 177.584 0.054 0.000 1.106 99 A CA -0.203 51.726 52.037 -0.179 0.000 0.780 99 A CB 0.014 18.805 19.000 -0.347 0.000 1.044 99 A HN 0.669 nan 8.150 nan 0.000 0.498 100 T N 4.799 119.473 114.554 0.200 0.000 2.759 100 T HA 0.184 4.534 4.350 -0.000 0.000 0.273 100 T C 0.412 175.167 174.700 0.091 0.000 0.938 100 T CA 0.436 62.616 62.100 0.133 0.000 1.197 100 T CB -0.880 68.070 68.868 0.136 0.000 0.887 100 T HN 0.403 nan 8.240 nan 0.000 0.540 101 L N 3.278 124.538 121.223 0.062 0.000 2.453 101 L HA 0.522 4.862 4.340 -0.000 0.000 0.272 101 L C 1.144 178.041 176.870 0.045 0.000 1.182 101 L CA -0.032 54.839 54.840 0.052 0.000 0.858 101 L CB 0.274 42.361 42.059 0.046 0.000 1.120 101 L HN 0.768 nan 8.230 nan 0.000 0.474 102 G N 2.476 111.301 108.800 0.042 0.000 2.650 102 G HA2 0.378 4.338 3.960 -0.000 0.000 0.310 102 G HA3 0.378 4.338 3.960 -0.000 0.000 0.310 102 G C -2.563 172.350 174.900 0.022 0.000 1.270 102 G CA -0.395 44.720 45.100 0.025 0.000 0.810 102 G HN 0.335 nan 8.290 nan 0.000 0.493 103 P HA 0.139 nan 4.420 nan 0.000 0.225 103 P C 1.055 178.360 177.300 0.009 0.000 1.148 103 P CA 1.680 64.781 63.100 0.002 0.000 0.779 103 P CB 0.411 32.097 31.700 -0.022 0.000 0.780 104 A N -1.815 121.004 122.820 -0.002 0.000 2.469 104 A HA 0.330 4.650 4.320 -0.000 0.000 0.245 104 A C 0.290 177.932 177.584 0.095 0.000 1.221 104 A CA 0.146 52.207 52.037 0.039 0.000 0.946 104 A CB 0.587 19.514 19.000 -0.122 0.000 1.049 104 A HN 0.003 nan 8.150 nan 0.000 0.529 105 V N 0.470 120.428 119.914 0.074 0.000 2.577 105 V HA 0.721 4.841 4.120 -0.000 0.000 0.303 105 V C -0.356 175.789 176.094 0.084 0.000 1.042 105 V CA -0.616 61.736 62.300 0.087 0.000 0.872 105 V CB 1.610 33.483 31.823 0.084 0.000 0.998 105 V HN 0.543 nan 8.190 nan 0.000 0.423 106 R N 4.974 125.537 120.500 0.105 0.000 2.736 106 R HA 0.431 4.771 4.340 -0.000 0.000 0.250 106 R C -3.306 173.086 176.300 0.154 0.000 1.098 106 R CA -1.148 55.021 56.100 0.115 0.000 0.978 106 R CB 2.806 33.175 30.300 0.116 0.000 1.263 106 R HN 0.472 nan 8.270 nan 0.000 0.460 107 P HA 0.141 nan 4.420 nan 0.000 0.272 107 P C -1.240 176.149 177.300 0.147 0.000 1.230 107 P CA -0.508 62.681 63.100 0.147 0.000 0.788 107 P CB 0.560 32.335 31.700 0.125 0.000 0.949 108 L N 3.422 124.727 121.223 0.138 0.000 2.346 108 L HA 0.605 4.945 4.340 -0.000 0.000 0.276 108 L C -2.623 174.302 176.870 0.093 0.000 1.006 108 L CA -2.605 52.254 54.840 0.033 0.000 0.817 108 L CB 1.442 43.398 42.059 -0.172 0.000 1.272 108 L HN 0.205 nan 8.230 nan 0.000 0.421 109 P HA 0.136 nan 4.420 nan 0.000 0.267 109 P C -1.481 175.853 177.300 0.057 0.000 1.205 109 P CA 0.048 63.144 63.100 -0.007 0.000 0.765 109 P CB 0.081 31.739 31.700 -0.070 0.000 0.828 110 W N 2.465 123.741 121.300 -0.040 0.000 2.632 110 W HA 0.561 5.221 4.660 -0.000 0.000 0.328 110 W C -0.541 175.969 176.519 -0.015 0.000 1.044 110 W CA -1.261 56.067 57.345 -0.029 0.000 1.225 110 W CB 0.219 29.675 29.460 -0.007 0.000 1.396 110 W HN 0.262 nan 8.180 nan 0.000 0.499 111 Q N 2.541 122.423 119.800 0.136 0.000 2.330 111 Q HA 0.062 4.402 4.340 -0.000 0.000 0.279 111 Q C 0.755 176.768 176.000 0.022 0.000 1.024 111 Q CA 1.095 56.909 55.803 0.019 0.000 0.900 111 Q CB 0.980 29.755 28.738 0.062 0.000 1.221 111 Q HN 0.567 nan 8.270 nan 0.000 0.396 112 R N 2.014 122.445 120.500 -0.114 0.000 2.225 112 R HA 0.231 4.571 4.340 -0.000 0.000 0.194 112 R C -0.136 176.159 176.300 -0.007 0.000 0.949 112 R CA 0.108 56.156 56.100 -0.087 0.000 1.088 112 R CB 0.512 30.670 30.300 -0.237 0.000 1.106 112 R HN 0.377 nan 8.270 nan 0.000 0.566 113 V N 3.791 123.687 119.914 -0.029 0.000 2.434 113 V HA -0.072 4.048 4.120 -0.000 0.000 0.281 113 V C 0.046 176.149 176.094 0.015 0.000 1.005 113 V CA 0.325 62.618 62.300 -0.011 0.000 1.089 113 V CB 0.396 32.206 31.823 -0.023 0.000 0.978 113 V HN 0.126 nan 8.190 nan 0.000 0.474 114 D N 6.437 126.849 120.400 0.021 0.000 2.600 114 D HA 0.122 4.762 4.640 -0.000 0.000 0.226 114 D C 0.275 176.583 176.300 0.014 0.000 1.119 114 D CA 0.070 54.087 54.000 0.027 0.000 1.051 114 D CB -0.136 40.678 40.800 0.022 0.000 1.106 114 D HN 0.456 nan 8.370 nan 0.000 0.491 115 R N 2.178 122.687 120.500 0.014 0.000 2.575 115 R HA 0.236 4.576 4.340 -0.000 0.000 0.293 115 R C -0.646 175.660 176.300 0.010 0.000 0.983 115 R CA -0.890 55.214 56.100 0.007 0.000 0.887 115 R CB 1.469 31.769 30.300 0.000 0.000 1.184 115 R HN 0.188 nan 8.270 nan 0.000 0.445 116 D N 1.505 121.909 120.400 0.007 0.000 2.506 116 D HA -0.018 4.622 4.640 -0.000 0.000 0.234 116 D C 0.208 176.510 176.300 0.003 0.000 1.143 116 D CA 0.367 54.371 54.000 0.007 0.000 0.871 116 D CB 0.810 41.612 40.800 0.003 0.000 1.190 116 D HN 0.055 nan 8.370 nan 0.000 0.459 117 V N 1.821 121.736 119.914 0.002 0.000 2.637 117 V HA 0.217 4.337 4.120 -0.000 0.000 0.296 117 V C 0.819 176.909 176.094 -0.008 0.000 1.046 117 V CA -0.760 61.537 62.300 -0.006 0.000 1.066 117 V CB 0.855 32.671 31.823 -0.013 0.000 0.968 117 V HN 0.678 nan 8.190 nan 0.000 0.483 118 A N 7.996 130.810 122.820 -0.009 0.000 2.561 118 A HA 0.307 4.627 4.320 -0.000 0.000 0.251 118 A C -2.117 175.461 177.584 -0.010 0.000 1.062 118 A CA -0.719 51.313 52.037 -0.009 0.000 0.761 118 A CB -0.618 18.376 19.000 -0.009 0.000 0.986 118 A HN 0.711 nan 8.150 nan 0.000 0.510 119 P HA 0.267 nan 4.420 nan 0.000 0.263 119 P C 1.077 178.372 177.300 -0.007 0.000 1.195 119 P CA 1.709 64.805 63.100 -0.008 0.000 0.762 119 P CB 0.707 32.402 31.700 -0.008 0.000 0.799 120 G N 1.578 110.374 108.800 -0.006 0.000 2.195 120 G HA2 -0.194 3.766 3.960 -0.000 0.000 0.224 120 G HA3 -0.194 3.766 3.960 -0.000 0.000 0.224 120 G C 0.308 175.204 174.900 -0.007 0.000 0.990 120 G CA -0.215 44.883 45.100 -0.004 0.000 0.639 120 G HN 0.566 nan 8.290 nan 0.000 0.514 121 T N 2.190 116.737 114.554 -0.012 0.000 2.916 121 T HA 0.462 4.812 4.350 -0.000 0.000 0.303 121 T C 0.827 175.516 174.700 -0.018 0.000 1.025 121 T CA 0.129 62.220 62.100 -0.015 0.000 1.142 121 T CB 0.927 69.784 68.868 -0.020 0.000 0.947 121 T HN 0.322 nan 8.240 nan 0.000 0.544 122 L N 3.511 124.725 121.223 -0.014 0.000 2.315 122 L HA 0.319 4.659 4.340 -0.000 0.000 0.283 122 L C -0.040 176.817 176.870 -0.022 0.000 1.089 122 L CA -0.631 54.202 54.840 -0.012 0.000 0.833 122 L CB 0.255 42.314 42.059 -0.000 0.000 1.170 122 L HN 0.683 nan 8.230 nan 0.000 0.442 123 c N 2.059 120.637 118.600 -0.037 0.000 2.456 123 c HA 0.342 4.912 4.570 -0.000 0.000 0.325 123 c C 0.138 174.209 174.090 -0.032 0.000 1.217 123 c CA -0.932 55.365 56.329 -0.054 0.000 1.687 123 c CB 1.733 44.173 42.510 -0.116 0.000 2.270 123 c HN 0.677 nan 8.230 nan 0.000 0.499 124 D N 1.312 121.707 120.400 -0.009 0.000 2.198 124 D HA 0.462 5.102 4.640 -0.000 0.000 0.245 124 D C -1.207 175.114 176.300 0.036 0.000 1.079 124 D CA 0.147 54.169 54.000 0.037 0.000 0.854 124 D CB 1.833 42.665 40.800 0.054 0.000 1.148 124 D HN 0.427 nan 8.370 nan 0.000 0.456 125 V N 2.551 122.500 119.914 0.058 0.000 2.638 125 V HA 0.794 4.914 4.120 -0.000 0.000 0.306 125 V C -1.188 174.950 176.094 0.074 0.000 1.052 125 V CA -0.254 62.087 62.300 0.068 0.000 0.885 125 V CB 1.243 33.109 31.823 0.073 0.000 0.999 125 V HN 0.739 nan 8.190 nan 0.000 0.424 126 A N 4.279 127.129 122.820 0.050 0.000 2.485 126 A HA 1.109 5.429 4.320 -0.000 0.000 0.292 126 A C 0.058 177.588 177.584 -0.090 0.000 1.147 126 A CA -0.194 51.816 52.037 -0.044 0.000 0.750 126 A CB 1.931 20.866 19.000 -0.108 0.000 1.331 126 A HN 2.300 nan 8.150 nan 0.000 0.419 127 G N -1.827 106.817 108.800 -0.259 0.000 2.313 127 G HA2 0.385 4.345 3.960 -0.000 0.000 0.296 127 G HA3 0.385 4.345 3.960 -0.000 0.000 0.296 127 G C -1.045 173.623 174.900 -0.387 0.000 1.356 127 G CA -0.537 44.441 45.100 -0.203 0.000 0.833 127 G HN 0.736 nan 8.290 nan 0.000 0.552 128 W N 1.196 122.431 121.300 -0.109 0.000 3.067 128 W HA 0.399 5.059 4.660 -0.000 0.000 0.417 128 W C 1.039 177.381 176.519 -0.294 0.000 1.029 128 W CA -0.169 56.985 57.345 -0.319 0.000 1.992 128 W CB 1.020 30.077 29.460 -0.672 0.000 1.122 128 W HN 0.807 nan 8.180 nan 0.000 0.681 129 G N 1.365 110.181 108.800 0.026 0.000 2.606 129 G HA2 0.327 4.287 3.960 -0.000 0.000 0.252 129 G HA3 0.327 4.287 3.960 -0.000 0.000 0.252 129 G C 0.309 175.207 174.900 -0.003 0.000 1.206 129 G CA -0.739 44.384 45.100 0.040 0.000 0.861 129 G HN 0.160 nan 8.290 nan 0.000 0.561 130 I N -0.912 119.660 120.570 0.003 0.000 3.058 130 I HA 0.099 4.269 4.170 -0.000 0.000 0.299 130 I C 1.101 177.188 176.117 -0.049 0.000 1.238 130 I CA -0.242 61.047 61.300 -0.018 0.000 1.423 130 I CB 0.519 38.512 38.000 -0.011 0.000 1.330 130 I HN 0.289 nan 8.210 nan 0.000 0.589 131 V N 0.095 119.972 119.914 -0.063 0.000 3.605 131 V HA 0.306 4.426 4.120 -0.000 0.000 0.284 131 V C 0.089 176.108 176.094 -0.124 0.000 1.386 131 V CA 0.267 62.515 62.300 -0.087 0.000 1.053 131 V CB -1.110 30.670 31.823 -0.072 0.000 0.857 131 V HN 0.996 nan 8.190 nan 0.000 0.436 132 N N -1.552 117.071 118.700 -0.128 0.000 2.525 132 N HA 0.303 5.043 4.740 -0.000 0.000 0.270 132 N C 0.365 175.772 175.510 -0.172 0.000 1.321 132 N CA -0.667 52.275 53.050 -0.180 0.000 0.797 132 N CB 0.520 38.962 38.487 -0.075 0.000 1.529 132 N HN 0.010 nan 8.380 nan 0.000 0.491 133 H N 0.053 119.124 119.070 0.001 0.000 2.491 133 H HA 0.064 4.620 4.556 -0.000 0.000 0.290 133 H C 1.540 176.870 175.328 0.003 0.000 1.050 133 H CA 1.545 57.594 56.048 0.002 0.000 1.309 133 H CB -0.097 29.666 29.762 -0.000 0.000 1.392 133 H HN 0.750 nan 8.280 nan 0.000 0.554 134 A N 0.479 123.356 122.820 0.095 0.000 1.908 134 A HA 0.028 4.348 4.320 -0.000 0.000 0.218 134 A C 2.026 179.633 177.584 0.038 0.000 1.181 134 A CA 1.788 53.859 52.037 0.056 0.000 0.627 134 A CB -0.491 18.530 19.000 0.036 0.000 0.818 134 A HN 0.537 nan 8.150 nan 0.000 0.445 135 G N -1.638 107.174 108.800 0.021 0.000 2.186 135 G HA2 -0.119 3.841 3.960 -0.000 0.000 0.130 135 G HA3 -0.119 3.841 3.960 -0.000 0.000 0.130 135 G C 0.016 174.920 174.900 0.007 0.000 1.031 135 G CA 0.148 45.257 45.100 0.015 0.000 0.697 135 G HN 0.718 nan 8.290 nan 0.000 0.494 136 R N 0.745 121.243 120.500 -0.003 0.000 2.370 136 R HA 0.408 4.748 4.340 -0.000 0.000 0.309 136 R C 0.289 176.585 176.300 -0.007 0.000 1.059 136 R CA -0.415 55.682 56.100 -0.005 0.000 0.981 136 R CB 0.340 30.634 30.300 -0.010 0.000 0.972 136 R HN 0.056 nan 8.270 nan 0.000 0.437 137 R N 5.741 126.240 120.500 -0.001 0.000 2.216 137 R HA 0.234 4.574 4.340 -0.000 0.000 0.332 137 R C -2.171 174.130 176.300 0.002 0.000 1.056 137 R CA -1.997 54.102 56.100 -0.002 0.000 0.901 137 R CB 0.777 31.076 30.300 -0.001 0.000 1.039 137 R HN 0.599 nan 8.270 nan 0.000 0.456 138 P HA 0.072 nan 4.420 nan 0.000 0.271 138 P C 0.281 177.630 177.300 0.083 0.000 1.218 138 P CA -0.222 62.893 63.100 0.026 0.000 0.780 138 P CB 0.810 32.508 31.700 -0.002 0.000 0.901 139 D N 0.138 120.580 120.400 0.069 0.000 2.277 139 D HA -0.037 4.603 4.640 -0.000 0.000 0.209 139 D C 0.174 176.563 176.300 0.148 0.000 0.970 139 D CA 0.679 54.725 54.000 0.077 0.000 0.874 139 D CB 0.214 41.038 40.800 0.041 0.000 0.982 139 D HN 0.365 nan 8.370 nan 0.000 0.504 140 S N -0.008 115.736 115.700 0.073 0.000 2.608 140 S HA 0.443 4.913 4.470 -0.000 0.000 0.291 140 S C -0.217 174.196 174.600 -0.311 0.000 1.146 140 S CA -1.042 57.088 58.200 -0.116 0.000 1.043 140 S CB 1.763 64.900 63.200 -0.106 0.000 1.037 140 S HN 0.127 nan 8.310 nan 0.000 0.520 141 L N 2.332 123.120 121.223 -0.724 0.000 2.499 141 L HA 0.281 4.621 4.340 -0.000 0.000 0.273 141 L C -0.130 176.437 176.870 -0.505 0.000 1.195 141 L CA 0.922 55.172 54.840 -0.985 0.000 0.882 141 L CB 0.043 41.545 42.059 -0.928 0.000 1.133 141 L HN 0.669 nan 8.230 nan 0.000 0.483 142 Q N 4.875 124.398 119.800 -0.462 0.000 2.297 142 Q HA 0.502 4.842 4.340 -0.000 0.000 0.268 142 Q C -0.798 175.129 176.000 -0.120 0.000 1.045 142 Q CA -0.497 55.172 55.803 -0.223 0.000 0.861 142 Q CB 2.160 30.775 28.738 -0.205 0.000 1.344 142 Q HN 0.875 nan 8.270 nan 0.000 0.452 143 H N -2.269 116.720 119.070 -0.135 0.000 2.960 143 H HA 0.797 5.353 4.556 0.000 0.000 0.323 143 H C -1.517 173.781 175.328 -0.050 0.000 1.326 143 H CA -0.970 55.023 56.048 -0.091 0.000 1.124 143 H CB 1.570 31.286 29.762 -0.077 0.000 1.853 143 H HN 0.409 nan 8.280 nan 0.000 0.536 144 V N 1.540 121.467 119.914 0.021 0.000 2.971 144 V HA 0.261 4.381 4.120 -0.000 0.000 0.281 144 V C -1.567 174.567 176.094 0.067 0.000 1.470 144 V CA -0.734 61.550 62.300 -0.027 0.000 0.966 144 V CB 1.857 33.642 31.823 -0.063 0.000 1.156 144 V HN 0.760 nan 8.190 nan 0.000 0.441 145 L N 6.531 127.792 121.223 0.064 0.000 2.305 145 L HA 0.571 4.911 4.340 -0.000 0.000 0.281 145 L C -0.630 176.253 176.870 0.022 0.000 1.085 145 L CA -0.277 54.591 54.840 0.048 0.000 0.813 145 L CB 1.154 43.243 42.059 0.050 0.000 1.157 145 L HN 0.508 nan 8.230 nan 0.000 0.436 146 L N 4.992 126.220 121.223 0.008 0.000 2.385 146 L HA 0.501 4.841 4.340 -0.000 0.000 0.273 146 L C -2.405 174.462 176.870 -0.005 0.000 0.990 146 L CA -2.140 52.705 54.840 0.009 0.000 0.821 146 L CB 2.234 44.304 42.059 0.019 0.000 1.279 146 L HN 0.315 nan 8.230 nan 0.000 0.412 147 P HA 0.053 nan 4.420 nan 0.000 0.268 147 P C -0.633 176.667 177.300 0.000 0.000 1.205 147 P CA -0.221 62.881 63.100 0.003 0.000 0.771 147 P CB 0.782 32.489 31.700 0.012 0.000 0.858 148 V N 4.833 124.741 119.914 -0.011 0.000 2.368 148 V HA 0.090 4.210 4.120 -0.000 0.000 0.266 148 V C 0.440 176.535 176.094 0.000 0.000 1.045 148 V CA -0.436 61.857 62.300 -0.011 0.000 0.899 148 V CB 0.544 32.351 31.823 -0.026 0.000 1.006 148 V HN 0.393 nan 8.190 nan 0.000 0.470 149 L N 6.592 127.822 121.223 0.012 0.000 2.380 149 L HA 0.388 4.728 4.340 -0.000 0.000 0.273 149 L C 0.428 177.293 176.870 -0.009 0.000 1.138 149 L CA -0.139 54.701 54.840 -0.001 0.000 0.832 149 L CB 0.903 42.961 42.059 -0.001 0.000 1.124 149 L HN 0.788 nan 8.230 nan 0.000 0.454 150 D N 4.091 124.479 120.400 -0.020 0.000 2.414 150 D HA -0.033 4.607 4.640 -0.000 0.000 0.242 150 D C 0.819 177.103 176.300 -0.027 0.000 1.129 150 D CA -0.181 53.808 54.000 -0.019 0.000 0.885 150 D CB 0.572 41.361 40.800 -0.018 0.000 1.198 150 D HN 0.675 nan 8.370 nan 0.000 0.437 151 R N 1.750 122.239 120.500 -0.017 0.000 2.159 151 R HA -0.176 4.164 4.340 -0.000 0.000 0.237 151 R C 1.917 178.204 176.300 -0.022 0.000 1.131 151 R CA 1.370 57.459 56.100 -0.018 0.000 0.982 151 R CB -0.338 29.956 30.300 -0.011 0.000 0.868 151 R HN 0.631 nan 8.270 nan 0.000 0.453 152 A N -0.087 122.719 122.820 -0.023 0.000 1.865 152 A HA -0.181 4.139 4.320 -0.000 0.000 0.217 152 A C 2.158 179.720 177.584 -0.036 0.000 1.191 152 A CA 2.188 54.213 52.037 -0.021 0.000 0.623 152 A CB -0.986 18.004 19.000 -0.017 0.000 0.826 152 A HN 0.429 nan 8.150 nan 0.000 0.444 153 T N -1.361 113.152 114.554 -0.068 0.000 2.812 153 T HA -0.155 4.195 4.350 -0.000 0.000 0.264 153 T C 1.920 176.476 174.700 -0.240 0.000 1.042 153 T CA 1.263 63.280 62.100 -0.139 0.000 1.140 153 T CB -0.762 68.008 68.868 -0.164 0.000 0.870 153 T HN 0.607 nan 8.240 nan 0.000 0.445 154 c N 2.338 120.837 118.600 -0.169 0.000 2.409 154 c HA -0.031 4.539 4.570 -0.000 0.000 0.284 154 c C 2.214 176.328 174.090 0.040 0.000 1.354 154 c CA 0.665 56.939 56.329 -0.091 0.000 1.787 154 c CB -1.485 41.019 42.510 -0.011 0.000 1.900 154 c HN 0.410 nan 8.230 nan 0.000 0.520 155 N N 0.459 119.169 118.700 0.017 0.000 2.336 155 N HA 0.108 4.848 4.740 -0.000 0.000 0.189 155 N C 0.513 176.066 175.510 0.072 0.000 1.113 155 N CA 0.169 53.253 53.050 0.056 0.000 0.858 155 N CB -0.233 38.270 38.487 0.027 0.000 0.970 155 N HN 0.625 nan 8.380 nan 0.000 0.471 156 R N 0.959 121.503 120.500 0.074 0.000 2.758 156 R HA 0.006 4.346 4.340 -0.000 0.000 0.263 156 R C 1.572 177.951 176.300 0.132 0.000 1.010 156 R CA -0.141 56.028 56.100 0.115 0.000 1.114 156 R CB 0.854 31.266 30.300 0.186 0.000 0.985 156 R HN 0.031 nan 8.270 nan 0.000 0.439 157 R N 1.360 121.910 120.500 0.084 0.000 2.096 157 R HA -0.136 4.204 4.340 -0.000 0.000 0.235 157 R C 1.690 178.007 176.300 0.028 0.000 1.127 157 R CA 2.432 58.561 56.100 0.049 0.000 0.968 157 R CB -0.680 29.636 30.300 0.026 0.000 0.861 157 R HN 0.868 nan 8.270 nan 0.000 0.440 158 T N -2.087 112.486 114.554 0.031 0.000 2.977 158 T HA -0.091 4.259 4.350 -0.000 0.000 0.271 158 T C 0.945 175.505 174.700 -0.234 0.000 1.105 158 T CA 1.241 63.287 62.100 -0.089 0.000 1.116 158 T CB -0.204 68.598 68.868 -0.110 0.000 0.878 158 T HN 0.385 nan 8.240 nan 0.000 0.509 159 H N -0.255 118.787 119.070 -0.047 0.000 4.843 159 H HA 0.433 4.989 4.556 0.000 0.000 0.127 159 H C 1.867 177.093 175.328 -0.170 0.000 1.386 159 H CA 0.250 56.237 56.048 -0.101 0.000 1.034 159 H CB 0.013 29.772 29.762 -0.005 0.000 1.573 159 H HN 0.128 nan 8.280 nan 0.000 0.331 160 H N 0.607 119.775 119.070 0.163 0.000 2.539 160 H HA 0.042 4.598 4.556 0.000 0.000 0.269 160 H C -0.088 175.266 175.328 0.043 0.000 0.980 160 H CA 0.778 56.867 56.048 0.068 0.000 1.152 160 H CB 0.270 30.060 29.762 0.046 0.000 1.407 160 H HN 0.515 nan 8.280 nan 0.000 0.564 161 D N 0.683 121.166 120.400 0.139 0.000 2.812 161 D HA -0.155 4.485 4.640 -0.000 0.000 0.237 161 D C 1.264 177.607 176.300 0.072 0.000 1.162 161 D CA 1.007 55.056 54.000 0.083 0.000 0.740 161 D CB -1.555 39.275 40.800 0.049 0.000 1.000 161 D HN 0.720 nan 8.370 nan 0.000 0.416 162 G N 0.475 109.317 108.800 0.069 0.000 2.200 162 G HA2 -0.245 3.715 3.960 -0.000 0.000 0.267 162 G HA3 -0.245 3.715 3.960 -0.000 0.000 0.267 162 G C 1.033 175.952 174.900 0.032 0.000 0.993 162 G CA 0.963 46.088 45.100 0.041 0.000 0.701 162 G HN 1.442 nan 8.290 nan 0.000 0.524 163 A N -0.403 122.446 122.820 0.049 0.000 2.276 163 A HA 0.571 4.891 4.320 -0.000 0.000 0.212 163 A C 0.828 178.399 177.584 -0.021 0.000 1.230 163 A CA 0.325 52.376 52.037 0.023 0.000 0.844 163 A CB 0.030 19.060 19.000 0.050 0.000 0.860 163 A HN 0.457 nan 8.150 nan 0.000 0.486 164 I N 2.360 122.916 120.570 -0.023 0.000 2.330 164 I HA 0.159 4.329 4.170 -0.000 0.000 0.286 164 I C 0.929 177.023 176.117 -0.037 0.000 1.025 164 I CA -0.113 61.154 61.300 -0.055 0.000 1.197 164 I CB 0.002 37.966 38.000 -0.060 0.000 1.358 164 I HN 0.264 nan 8.210 nan 0.000 0.467 165 T N 1.841 116.366 114.554 -0.047 0.000 2.766 165 T HA 0.170 4.520 4.350 -0.000 0.000 0.295 165 T C 1.040 175.723 174.700 -0.028 0.000 1.024 165 T CA -0.386 61.690 62.100 -0.039 0.000 1.018 165 T CB 1.093 69.925 68.868 -0.059 0.000 1.002 165 T HN 0.567 nan 8.240 nan 0.000 0.532 166 E N -0.064 120.122 120.200 -0.023 0.000 2.409 166 E HA -0.076 4.274 4.350 -0.000 0.000 0.198 166 E C 1.897 178.491 176.600 -0.010 0.000 1.024 166 E CA 0.543 56.934 56.400 -0.015 0.000 0.861 166 E CB -0.068 29.622 29.700 -0.017 0.000 0.788 166 E HN 0.557 nan 8.360 nan 0.000 0.521 167 R N 0.082 120.574 120.500 -0.014 0.000 2.334 167 R HA 0.235 4.575 4.340 -0.000 0.000 0.216 167 R C 0.232 176.570 176.300 0.063 0.000 0.905 167 R CA 0.079 56.193 56.100 0.023 0.000 1.064 167 R CB 0.424 30.726 30.300 0.002 0.000 1.046 167 R HN 0.011 nan 8.270 nan 0.000 0.508 168 L N 1.504 122.737 121.223 0.017 0.000 2.341 168 L HA 0.592 4.932 4.340 -0.000 0.000 0.267 168 L C -0.311 176.573 176.870 0.023 0.000 1.009 168 L CA -1.198 53.649 54.840 0.013 0.000 0.819 168 L CB 2.014 44.048 42.059 -0.042 0.000 1.323 168 L HN 0.003 nan 8.230 nan 0.000 0.425 169 M N 0.312 119.947 119.600 0.060 0.000 2.572 169 M HA 0.697 5.177 4.480 -0.000 0.000 0.299 169 M C -1.496 174.877 176.300 0.123 0.000 1.205 169 M CA -0.463 54.878 55.300 0.069 0.000 0.876 169 M CB 2.170 34.809 32.600 0.064 0.000 1.728 169 M HN 0.432 nan 8.290 nan 0.000 0.458 170 c N 1.769 120.422 118.600 0.089 0.000 2.470 170 c HA 1.024 5.594 4.570 -0.000 0.000 0.341 170 c C 0.024 174.200 174.090 0.142 0.000 1.190 170 c CA -0.276 56.125 56.329 0.120 0.000 1.904 170 c CB 1.425 43.963 42.510 0.047 0.000 2.354 170 c HN 0.987 nan 8.230 nan 0.000 0.509 171 A N 1.167 124.114 122.820 0.212 0.000 2.488 171 A HA 0.612 4.932 4.320 -0.000 0.000 0.298 171 A C -0.729 176.948 177.584 0.154 0.000 1.044 171 A CA -0.467 51.662 52.037 0.154 0.000 0.693 171 A CB 0.526 19.606 19.000 0.134 0.000 1.272 171 A HN 0.873 nan 8.150 nan 0.000 0.402 172 E N 0.907 121.165 120.200 0.097 0.000 2.534 172 E HA 0.137 4.487 4.350 -0.000 0.000 0.264 172 E C 0.437 177.101 176.600 0.106 0.000 0.981 172 E CA 1.080 57.536 56.400 0.093 0.000 0.948 172 E CB 0.306 30.044 29.700 0.063 0.000 0.934 172 E HN 0.722 nan 8.360 nan 0.000 0.459 173 S N 1.289 117.052 115.700 0.104 0.000 2.902 173 S HA 0.044 4.514 4.470 -0.000 0.000 0.250 173 S C -0.054 174.589 174.600 0.073 0.000 1.046 173 S CA -0.759 57.497 58.200 0.094 0.000 1.069 173 S CB -0.021 63.242 63.200 0.105 0.000 0.967 173 S HN 0.388 nan 8.310 nan 0.000 0.530 174 N N 3.060 121.798 118.700 0.063 0.000 2.543 174 N HA 0.164 4.904 4.740 -0.000 0.000 0.289 174 N C 0.844 176.380 175.510 0.042 0.000 1.223 174 N CA 0.245 53.325 53.050 0.050 0.000 1.080 174 N CB -0.859 37.654 38.487 0.045 0.000 1.450 174 N HN 0.520 nan 8.380 nan 0.000 0.501 175 R N -0.150 120.378 120.500 0.048 0.000 3.862 175 R HA -0.231 4.109 4.340 -0.000 0.000 0.470 175 R C -0.465 175.853 176.300 0.029 0.000 0.879 175 R CA 1.150 57.278 56.100 0.046 0.000 1.508 175 R CB -1.041 29.281 30.300 0.038 0.000 2.170 175 R HN 0.520 nan 8.270 nan 0.000 0.496 176 R N 1.151 121.669 120.500 0.029 0.000 2.360 176 R HA 0.398 4.738 4.340 -0.000 0.000 0.318 176 R C -0.994 175.329 176.300 0.039 0.000 0.950 176 R CA -0.658 55.453 56.100 0.018 0.000 0.837 176 R CB 1.811 32.118 30.300 0.012 0.000 1.165 176 R HN 0.006 nan 8.270 nan 0.000 0.458 177 D N 0.690 121.110 120.400 0.033 0.000 2.648 177 D HA 0.081 4.721 4.640 -0.000 0.000 0.244 177 D C -1.058 175.271 176.300 0.048 0.000 1.244 177 D CA -0.474 53.562 54.000 0.061 0.000 0.772 177 D CB 1.844 42.681 40.800 0.062 0.000 1.379 177 D HN 0.350 nan 8.370 nan 0.000 0.428 178 S N 0.685 116.434 115.700 0.082 0.000 2.448 178 S HA 0.435 4.905 4.470 -0.000 0.000 0.279 178 S C 0.487 175.107 174.600 0.033 0.000 1.195 178 S CA -0.699 57.542 58.200 0.068 0.000 1.051 178 S CB 0.195 63.472 63.200 0.128 0.000 0.948 178 S HN 0.554 nan 8.310 nan 0.000 0.493 179 c N 3.362 121.974 118.600 0.020 0.000 2.536 179 c HA 0.540 5.110 4.570 -0.000 0.000 0.385 179 c C 0.740 174.852 174.090 0.037 0.000 2.253 179 c CA -0.860 55.479 56.329 0.016 0.000 1.823 179 c CB 0.611 43.115 42.510 -0.010 0.000 2.000 179 c HN 1.045 nan 8.230 nan 0.000 0.444 180 K N -0.109 120.315 120.400 0.041 0.000 2.412 180 K HA 0.406 4.726 4.320 -0.000 0.000 0.281 180 K C 0.710 177.364 176.600 0.090 0.000 1.027 180 K CA 1.129 57.455 56.287 0.065 0.000 0.989 180 K CB -0.014 32.521 32.500 0.058 0.000 0.935 180 K HN 1.145 nan 8.250 nan 0.000 0.475 181 G N 3.636 112.517 108.800 0.135 0.000 2.201 181 G HA2 -0.173 3.787 3.960 -0.000 0.000 0.212 181 G HA3 -0.173 3.787 3.960 -0.000 0.000 0.212 181 G C 0.260 175.313 174.900 0.254 0.000 0.994 181 G CA 0.186 45.409 45.100 0.205 0.000 0.644 181 G HN 0.756 nan 8.290 nan 0.000 0.508 182 D N 0.869 121.371 120.400 0.169 0.000 2.360 182 D HA 0.409 5.049 4.640 -0.000 0.000 0.210 182 D C 1.663 178.054 176.300 0.151 0.000 1.047 182 D CA 0.765 54.861 54.000 0.159 0.000 0.854 182 D CB 0.219 41.081 40.800 0.105 0.000 0.936 182 D HN 0.824 nan 8.370 nan 0.000 0.514 183 A N 0.353 123.262 122.820 0.147 0.000 2.566 183 A HA 0.373 4.693 4.320 -0.000 0.000 0.245 183 A C 1.565 179.195 177.584 0.078 0.000 1.056 183 A CA 1.036 53.159 52.037 0.143 0.000 0.757 183 A CB -0.181 18.968 19.000 0.247 0.000 0.979 183 A HN 0.376 nan 8.150 nan 0.000 0.508 184 G N 1.704 110.548 108.800 0.073 0.000 2.175 184 G HA2 0.027 3.987 3.960 -0.000 0.000 0.244 184 G HA3 0.027 3.987 3.960 -0.000 0.000 0.244 184 G C 0.881 175.842 174.900 0.102 0.000 0.982 184 G CA 0.401 45.531 45.100 0.050 0.000 0.641 184 G HN 1.977 nan 8.290 nan 0.000 0.527 185 G N 0.149 109.031 108.800 0.136 0.000 2.569 185 G HA2 0.548 4.508 3.960 -0.000 0.000 0.249 185 G HA3 0.548 4.508 3.960 -0.000 0.000 0.249 185 G C -2.259 172.738 174.900 0.161 0.000 1.216 185 G CA -0.637 44.557 45.100 0.155 0.000 0.845 185 G HN 0.221 nan 8.290 nan 0.000 0.568 186 P HA 0.214 nan 4.420 nan 0.000 0.281 186 P C -0.579 176.788 177.300 0.112 0.000 1.252 186 P CA -0.528 62.668 63.100 0.159 0.000 0.778 186 P CB 1.372 33.233 31.700 0.269 0.000 0.895 187 L N 5.645 126.897 121.223 0.048 0.000 2.371 187 L HA 0.282 4.622 4.340 -0.000 0.000 0.262 187 L C -0.982 175.854 176.870 -0.057 0.000 1.054 187 L CA -0.449 54.354 54.840 -0.061 0.000 0.924 187 L CB 0.431 42.353 42.059 -0.229 0.000 1.295 187 L HN 0.018 nan 8.230 nan 0.000 0.441 188 V N 3.915 123.809 119.914 -0.034 0.000 2.368 188 V HA 0.148 4.268 4.120 -0.000 0.000 0.266 188 V C 0.168 176.231 176.094 -0.051 0.000 1.045 188 V CA -0.350 61.916 62.300 -0.057 0.000 0.899 188 V CB 0.741 32.516 31.823 -0.080 0.000 1.006 188 V HN 0.800 nan 8.190 nan 0.000 0.470 189 c N 4.728 123.296 118.600 -0.053 0.000 2.328 189 c HA 0.650 5.220 4.570 -0.000 0.000 0.446 189 c C 1.178 175.247 174.090 -0.036 0.000 1.090 189 c CA -0.335 55.967 56.329 -0.045 0.000 1.510 189 c CB -1.354 41.128 42.510 -0.046 0.000 1.543 189 c HN 1.261 nan 8.230 nan 0.000 0.533 190 G N 1.205 109.985 108.800 -0.033 0.000 2.851 190 G HA2 0.311 4.271 3.960 -0.000 0.000 0.272 190 G HA3 0.311 4.271 3.960 -0.000 0.000 0.272 190 G C 0.785 175.661 174.900 -0.039 0.000 1.100 190 G CA 0.053 45.136 45.100 -0.028 0.000 1.197 190 G HN 1.840 nan 8.290 nan 0.000 0.561 191 G N -2.276 106.496 108.800 -0.046 0.000 2.205 191 G HA2 -0.027 3.933 3.960 -0.000 0.000 0.269 191 G HA3 -0.027 3.933 3.960 -0.000 0.000 0.269 191 G C 0.529 175.370 174.900 -0.098 0.000 0.977 191 G CA 1.047 46.109 45.100 -0.065 0.000 0.652 191 G HN 1.901 nan 8.290 nan 0.000 0.539 192 V N 0.726 120.588 119.914 -0.086 0.000 2.588 192 V HA 0.617 4.737 4.120 -0.000 0.000 0.304 192 V C 0.162 176.223 176.094 -0.055 0.000 1.042 192 V CA -0.997 61.261 62.300 -0.070 0.000 0.877 192 V CB 1.853 33.649 31.823 -0.045 0.000 0.996 192 V HN 0.409 nan 8.190 nan 0.000 0.425 193 L N 4.226 125.433 121.223 -0.026 0.000 2.433 193 L HA 0.328 4.668 4.340 -0.000 0.000 0.275 193 L C 1.082 177.997 176.870 0.075 0.000 1.128 193 L CA 1.094 55.944 54.840 0.017 0.000 0.875 193 L CB 0.255 42.353 42.059 0.066 0.000 1.171 193 L HN 0.699 nan 8.230 nan 0.000 0.463 194 E N 3.506 123.728 120.200 0.036 0.000 2.290 194 E HA 0.325 4.675 4.350 -0.000 0.000 0.199 194 E C 0.448 177.085 176.600 0.062 0.000 0.912 194 E CA 0.671 57.100 56.400 0.049 0.000 0.924 194 E CB 0.837 30.540 29.700 0.005 0.000 0.901 194 E HN 0.741 nan 8.360 nan 0.000 0.487 195 G N 0.193 109.014 108.800 0.036 0.000 2.694 195 G HA2 0.514 4.474 3.960 -0.000 0.000 0.290 195 G HA3 0.514 4.474 3.960 -0.000 0.000 0.290 195 G C -1.328 173.634 174.900 0.102 0.000 1.386 195 G CA -0.420 44.724 45.100 0.072 0.000 0.872 195 G HN -0.079 nan 8.290 nan 0.000 0.475 196 V N 0.509 120.510 119.914 0.145 0.000 2.540 196 V HA 0.363 4.483 4.120 -0.000 0.000 0.302 196 V C 0.288 176.516 176.094 0.225 0.000 1.035 196 V CA -0.768 61.622 62.300 0.149 0.000 0.873 196 V CB 1.721 33.578 31.823 0.057 0.000 0.992 196 V HN 0.624 nan 8.190 nan 0.000 0.428 197 V N 4.025 124.097 119.914 0.263 0.000 2.509 197 V HA 0.290 4.410 4.120 -0.000 0.000 0.297 197 V C 0.606 176.723 176.094 0.038 0.000 1.014 197 V CA 0.975 63.374 62.300 0.166 0.000 1.127 197 V CB 0.762 32.693 31.823 0.179 0.000 0.925 197 V HN 1.053 nan 8.190 nan 0.000 0.480 198 T N 3.037 117.532 114.554 -0.098 0.000 4.096 198 T HA 0.266 4.616 4.350 -0.000 0.000 0.336 198 T C -0.182 174.422 174.700 -0.160 0.000 0.820 198 T CA 0.143 62.219 62.100 -0.039 0.000 0.986 198 T CB 0.961 69.837 68.868 0.013 0.000 1.077 198 T HN 0.655 nan 8.240 nan 0.000 0.466 199 S N 2.929 118.531 115.700 -0.162 0.000 3.053 199 S HA 0.525 4.995 4.470 -0.000 0.000 0.255 199 S C 1.531 176.039 174.600 -0.152 0.000 0.976 199 S CA 0.983 59.081 58.200 -0.170 0.000 1.159 199 S CB -0.540 62.555 63.200 -0.175 0.000 1.110 199 S HN 1.772 nan 8.310 nan 0.000 0.633 200 G N 2.128 110.784 108.800 -0.241 0.000 2.686 200 G HA2 -0.283 3.677 3.960 -0.000 0.000 0.329 200 G HA3 -0.283 3.677 3.960 -0.000 0.000 0.329 200 G C 0.025 174.836 174.900 -0.149 0.000 1.187 200 G CA 0.578 45.513 45.100 -0.276 0.000 0.965 200 G HN 1.012 nan 8.290 nan 0.000 0.549 201 S N 0.521 116.167 115.700 -0.090 0.000 2.548 201 S HA 0.894 5.364 4.470 -0.000 0.000 0.286 201 S C 0.167 174.755 174.600 -0.021 0.000 1.098 201 S CA -0.675 57.500 58.200 -0.042 0.000 0.930 201 S CB 2.684 65.865 63.200 -0.032 0.000 1.070 201 S HN 0.799 nan 8.310 nan 0.000 0.480 202 R N 0.437 120.935 120.500 -0.003 0.000 3.780 202 R HA 0.539 4.879 4.340 -0.000 0.000 0.170 202 R C -1.515 174.795 176.300 0.018 0.000 0.814 202 R CA -0.414 55.691 56.100 0.008 0.000 0.602 202 R CB -0.053 30.259 30.300 0.019 0.000 1.379 202 R HN 0.429 nan 8.270 nan 0.000 0.356 203 V N 1.429 121.361 119.914 0.029 0.000 2.558 203 V HA 0.169 4.289 4.120 -0.000 0.000 0.261 203 V C -0.383 175.769 176.094 0.097 0.000 0.958 203 V CA -0.950 61.381 62.300 0.053 0.000 0.852 203 V CB 0.997 32.824 31.823 0.007 0.000 1.067 203 V HN 0.685 nan 8.190 nan 0.000 0.468 204 c N 3.269 121.940 118.600 0.119 0.000 2.211 204 c HA 0.333 4.903 4.570 -0.000 0.000 0.393 204 c C 1.827 176.011 174.090 0.155 0.000 1.531 204 c CA 1.557 57.949 56.329 0.104 0.000 1.465 204 c CB -1.103 41.436 42.510 0.048 0.000 2.534 204 c HN 1.451 nan 8.230 nan 0.000 0.592 205 G N 2.832 111.691 108.800 0.098 0.000 2.195 205 G HA2 -0.232 3.728 3.960 -0.000 0.000 0.224 205 G HA3 -0.232 3.728 3.960 -0.000 0.000 0.224 205 G C 0.084 175.027 174.900 0.072 0.000 0.990 205 G CA 0.146 45.303 45.100 0.095 0.000 0.639 205 G HN 0.776 nan 8.290 nan 0.000 0.514 206 N N 1.680 120.414 118.700 0.058 0.000 2.406 206 N HA 0.168 4.907 4.740 -0.000 0.000 0.274 206 N C 1.956 177.483 175.510 0.028 0.000 1.249 206 N CA 0.375 53.440 53.050 0.024 0.000 0.951 206 N CB 0.233 38.719 38.487 -0.002 0.000 1.241 206 N HN 0.725 nan 8.380 nan 0.000 0.485 207 R N 3.110 123.627 120.500 0.028 0.000 2.159 207 R HA -0.108 4.232 4.340 -0.000 0.000 0.237 207 R C 0.770 177.098 176.300 0.046 0.000 1.131 207 R CA 1.213 57.343 56.100 0.049 0.000 0.982 207 R CB -0.138 30.186 30.300 0.040 0.000 0.868 207 R HN 0.355 nan 8.270 nan 0.000 0.453 208 K N 0.378 120.753 120.400 -0.042 0.000 2.525 208 K HA 0.069 4.389 4.320 -0.000 0.000 0.192 208 K C -0.099 176.407 176.600 -0.156 0.000 1.029 208 K CA 0.511 56.692 56.287 -0.177 0.000 1.029 208 K CB 0.362 32.731 32.500 -0.218 0.000 0.814 208 K HN 0.017 nan 8.250 nan 0.000 0.503 209 K N 1.068 121.434 120.400 -0.057 0.000 2.752 209 K HA 0.284 4.604 4.320 -0.000 0.000 0.199 209 K C -2.910 173.786 176.600 0.160 0.000 1.069 209 K CA -2.053 54.156 56.287 -0.131 0.000 1.033 209 K CB 1.355 33.735 32.500 -0.199 0.000 1.229 209 K HN -0.140 nan 8.250 nan 0.000 0.572 210 P HA -0.052 nan 4.420 nan 0.000 0.269 210 P C 0.534 177.994 177.300 0.267 0.000 1.211 210 P CA 0.054 63.323 63.100 0.281 0.000 0.781 210 P CB 0.618 32.468 31.700 0.249 0.000 0.877 211 G N 1.266 110.157 108.800 0.151 0.000 2.442 211 G HA2 0.404 4.364 3.960 -0.000 0.000 0.249 211 G HA3 0.404 4.364 3.960 -0.000 0.000 0.249 211 G C -0.467 174.347 174.900 -0.143 0.000 1.263 211 G CA -0.454 44.637 45.100 -0.015 0.000 0.846 211 G HN 0.387 nan 8.290 nan 0.000 0.555 212 I N 1.217 121.556 120.570 -0.386 0.000 2.377 212 I HA 0.351 4.521 4.170 -0.000 0.000 0.293 212 I C -0.970 174.843 176.117 -0.507 0.000 0.987 212 I CA -0.641 60.461 61.300 -0.331 0.000 1.185 212 I CB 1.572 39.392 38.000 -0.300 0.000 1.341 212 I HN 0.366 nan 8.210 nan 0.000 0.455 213 Y N 2.669 122.941 120.300 -0.046 0.000 2.477 213 Y HA 0.346 4.896 4.550 -0.000 0.000 0.347 213 Y C 0.294 176.176 175.900 -0.030 0.000 0.981 213 Y CA -0.953 57.133 58.100 -0.024 0.000 1.033 213 Y CB 2.004 40.462 38.460 -0.003 0.000 1.245 213 Y HN 0.342 nan 8.280 nan 0.000 0.455 214 T N 3.999 118.612 114.554 0.098 0.000 2.761 214 T HA 0.278 4.628 4.350 -0.000 0.000 0.296 214 T C 0.105 174.855 174.700 0.083 0.000 0.934 214 T CA -0.685 61.433 62.100 0.031 0.000 1.091 214 T CB -0.106 68.696 68.868 -0.110 0.000 0.896 214 T HN 0.370 nan 8.240 nan 0.000 0.515 215 R N 2.754 123.335 120.500 0.135 0.000 2.343 215 R HA 0.123 4.463 4.340 -0.000 0.000 0.326 215 R C 1.776 178.218 176.300 0.237 0.000 1.055 215 R CA -0.332 55.864 56.100 0.159 0.000 0.961 215 R CB 0.304 30.687 30.300 0.138 0.000 0.978 215 R HN 0.587 nan 8.270 nan 0.000 0.443 216 V N 1.015 121.043 119.914 0.189 0.000 2.515 216 V HA -0.174 3.946 4.120 -0.000 0.000 0.250 216 V C 2.024 178.318 176.094 0.333 0.000 1.058 216 V CA 1.806 64.240 62.300 0.222 0.000 1.064 216 V CB -0.608 31.314 31.823 0.164 0.000 0.675 216 V HN 0.785 nan 8.190 nan 0.000 0.461 217 A N 0.196 123.184 122.820 0.280 0.000 2.019 217 A HA -0.155 4.165 4.320 -0.000 0.000 0.219 217 A C 2.370 180.074 177.584 0.200 0.000 1.164 217 A CA 2.026 54.212 52.037 0.248 0.000 0.644 217 A CB -0.775 18.314 19.000 0.149 0.000 0.805 217 A HN 0.623 nan 8.150 nan 0.000 0.449 218 S N -2.385 113.423 115.700 0.180 0.000 2.671 218 S HA 0.196 4.666 4.470 -0.000 0.000 0.220 218 S C 0.209 174.701 174.600 -0.181 0.000 0.951 218 S CA -0.048 58.155 58.200 0.005 0.000 0.932 218 S CB -0.399 62.769 63.200 -0.055 0.000 0.777 218 S HN 0.579 nan 8.310 nan 0.000 0.508 219 Y N -0.747 119.639 120.300 0.143 0.000 2.767 219 Y HA 0.456 5.006 4.550 -0.000 0.000 0.254 219 Y C 1.714 177.769 175.900 0.258 0.000 1.133 219 Y CA -0.229 57.982 58.100 0.185 0.000 1.225 219 Y CB -0.323 38.217 38.460 0.133 0.000 1.312 219 Y HN 0.262 nan 8.280 nan 0.000 0.560 220 A N 0.819 123.867 122.820 0.382 0.000 1.917 220 A HA -0.228 4.092 4.320 -0.000 0.000 0.219 220 A C 2.412 180.193 177.584 0.328 0.000 1.182 220 A CA 2.325 54.644 52.037 0.469 0.000 0.633 220 A CB -0.929 18.332 19.000 0.435 0.000 0.819 220 A HN 0.436 nan 8.150 nan 0.000 0.448 221 A N -1.291 121.677 122.820 0.246 0.000 1.859 221 A HA -0.238 4.082 4.320 -0.000 0.000 0.217 221 A C 2.035 179.739 177.584 0.201 0.000 1.198 221 A CA 1.889 54.037 52.037 0.185 0.000 0.629 221 A CB -1.234 17.857 19.000 0.150 0.000 0.830 221 A HN 0.971 nan 8.150 nan 0.000 0.446 222 W N 0.669 122.031 121.300 0.104 0.000 2.338 222 W HA -0.191 4.469 4.660 -0.000 0.000 0.304 222 W C 1.812 178.330 176.519 -0.002 0.000 1.212 222 W CA 2.039 59.432 57.345 0.080 0.000 1.264 222 W CB -0.270 29.325 29.460 0.225 0.000 1.142 222 W HN 0.341 nan 8.180 nan 0.000 0.512 223 I N 0.546 121.099 120.570 -0.028 0.000 2.113 223 I HA -0.338 3.832 4.170 -0.000 0.000 0.238 223 I C 2.235 178.110 176.117 -0.403 0.000 1.070 223 I CA 1.928 62.970 61.300 -0.430 0.000 1.332 223 I CB -0.921 36.807 38.000 -0.453 0.000 1.044 223 I HN -0.112 nan 8.210 nan 0.000 0.402 224 D N 0.549 120.894 120.400 -0.090 0.000 2.149 224 D HA -0.219 4.421 4.640 -0.000 0.000 0.194 224 D C 2.250 178.437 176.300 -0.188 0.000 1.001 224 D CA 1.755 55.724 54.000 -0.052 0.000 0.849 224 D CB -0.402 40.439 40.800 0.068 0.000 0.939 224 D HN 0.226 nan 8.370 nan 0.000 0.449 225 S N -0.102 115.475 115.700 -0.206 0.000 2.365 225 S HA -0.187 4.283 4.470 -0.000 0.000 0.221 225 S C 2.220 176.612 174.600 -0.347 0.000 1.037 225 S CA 1.841 59.904 58.200 -0.228 0.000 1.060 225 S CB -0.505 62.577 63.200 -0.197 0.000 0.974 225 S HN 0.096 nan 8.310 nan 0.000 0.427 226 V N 1.570 121.128 119.914 -0.594 0.000 2.324 226 V HA -0.126 3.994 4.120 -0.000 0.000 0.250 226 V C 1.388 177.079 176.094 -0.672 0.000 1.060 226 V CA 1.317 63.215 62.300 -0.669 0.000 1.042 226 V CB -0.838 30.376 31.823 -1.015 0.000 0.650 226 V HN 0.415 nan 8.190 nan 0.000 0.450 227 L N 0.775 121.527 121.223 -0.785 0.000 2.511 227 L HA 0.523 4.863 4.340 -0.000 0.000 0.239 227 L C 0.206 176.926 176.870 -0.249 0.000 1.400 227 L CA 0.827 55.239 54.840 -0.713 0.000 1.226 227 L CB -1.237 40.366 42.059 -0.759 0.000 1.475 227 L HN 0.327 nan 8.230 nan 0.000 0.428 228 A N 0.000 122.739 122.820 -0.135 0.000 2.254 228 A HA 0.000 4.320 4.320 -0.000 0.000 0.244 228 A CA 0.000 52.010 52.037 -0.045 0.000 0.836 228 A CB 0.000 18.958 19.000 -0.070 0.000 0.831 228 A HN 0.000 nan 8.150 nan 0.000 0.486