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 3nzw_1_H DATA FIRST_RESID 1 DATA SEQUENCE TTIVGVKFNP GVVIAADTRS TQGPIVADKN CAKLHRISPK IWCAGAGTAA DATA SEQUENCE DTEAVTQLIG SNIELHSLYT SREPRVVSAL QMLKQHLFKY QXGHIGAYLI DATA SEQUENCE VAGVDTGSHL FSIHAHGSTD VGYYLSLGSG SLAAMAVLES HWKQDLTKEE DATA SEQUENCE AIKLASDAIQ AGIWNDLGSG SNVDVCVMEI GKDAEYLXRN YLTPNVREEK DATA SEQUENCE QKSYKFPRGT TAVLKESIVN ICD 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 T HA 0.000 nan 4.350 nan 0.000 0.228 1 T C 0.000 174.690 174.700 -0.017 0.000 1.109 1 T CA 0.000 62.091 62.100 -0.015 0.000 1.349 1 T CB 0.000 68.865 68.868 -0.005 0.000 0.612 2 T N 3.184 117.729 114.554 -0.014 0.000 2.890 2 T HA 0.724 5.074 4.350 -0.000 0.000 0.295 2 T C -0.408 174.296 174.700 0.007 0.000 0.993 2 T CA -0.665 61.431 62.100 -0.006 0.000 0.979 2 T CB 0.306 69.163 68.868 -0.017 0.000 0.967 2 T HN 0.686 nan 8.240 nan 0.000 0.441 3 I N 0.957 121.541 120.570 0.023 0.000 2.730 3 I HA 0.957 5.127 4.170 -0.000 0.000 0.298 3 I C -0.731 175.418 176.117 0.053 0.000 1.089 3 I CA -1.450 59.873 61.300 0.037 0.000 1.041 3 I CB 2.194 40.220 38.000 0.044 0.000 1.235 3 I HN 0.452 nan 8.210 nan 0.000 0.423 4 V N 1.047 120.998 119.914 0.062 0.000 3.114 4 V HA 1.028 5.148 4.120 -0.000 0.000 0.308 4 V C -0.337 175.809 176.094 0.087 0.000 1.168 4 V CA -0.347 62.001 62.300 0.079 0.000 1.015 4 V CB 1.438 33.315 31.823 0.091 0.000 1.050 4 V HN 1.153 nan 8.190 nan 0.000 0.433 5 G N 0.565 109.424 108.800 0.098 0.000 2.643 5 G HA2 0.684 4.644 3.960 -0.000 0.000 0.305 5 G HA3 0.684 4.644 3.960 -0.000 0.000 0.305 5 G C -1.582 173.404 174.900 0.143 0.000 1.387 5 G CA -0.762 44.398 45.100 0.101 0.000 0.982 5 G HN 1.216 nan 8.290 nan 0.000 0.501 6 V N 2.863 122.885 119.914 0.181 0.000 2.612 6 V HA 0.402 4.522 4.120 -0.000 0.000 0.301 6 V C -0.396 175.887 176.094 0.314 0.000 1.059 6 V CA -1.201 61.269 62.300 0.283 0.000 0.886 6 V CB 1.901 33.908 31.823 0.307 0.000 1.007 6 V HN 0.663 nan 8.190 nan 0.000 0.426 7 K N 4.232 124.845 120.400 0.354 0.000 2.185 7 K HA 0.635 4.955 4.320 -0.000 0.000 0.271 7 K C -0.676 176.158 176.600 0.389 0.000 1.013 7 K CA -0.044 56.407 56.287 0.273 0.000 0.943 7 K CB 1.593 34.275 32.500 0.303 0.000 0.998 7 K HN 0.634 nan 8.250 nan 0.000 0.468 8 F N -1.229 118.806 119.950 0.143 0.000 2.675 8 F HA 0.267 4.794 4.527 -0.000 0.000 0.324 8 F C 0.262 176.090 175.800 0.047 0.000 1.106 8 F CA -1.664 56.381 58.000 0.076 0.000 0.970 8 F CB -0.027 38.991 39.000 0.031 0.000 1.385 8 F HN 0.469 nan 8.300 nan 0.000 0.489 9 N N -0.555 118.299 118.700 0.257 0.000 2.905 9 N HA -0.047 4.693 4.740 -0.000 0.000 0.310 9 N C -2.469 173.035 175.510 -0.010 0.000 1.342 9 N CA -0.526 52.589 53.050 0.108 0.000 1.115 9 N CB -1.460 37.103 38.487 0.127 0.000 1.416 9 N HN 0.425 nan 8.380 nan 0.000 0.577 10 P HA 0.040 nan 4.420 nan 0.000 0.218 10 P C 0.539 177.887 177.300 0.079 0.000 1.473 10 P CA 0.370 63.513 63.100 0.071 0.000 0.957 10 P CB -0.236 31.502 31.700 0.062 0.000 1.772 11 G N -1.024 107.056 108.800 -1.200 0.000 3.257 11 G HA2 0.639 4.599 3.960 -0.000 0.000 0.205 11 G HA3 0.639 4.599 3.960 -0.000 0.000 0.205 11 G C -1.311 172.947 174.900 -1.070 0.000 1.234 11 G CA -0.439 43.997 45.100 -1.108 0.000 0.918 11 G HN 0.182 nan 8.290 nan 0.000 0.602 12 V N -1.309 118.322 119.914 -0.472 0.000 3.048 12 V HA 0.718 4.838 4.120 -0.000 0.000 0.303 12 V C -1.424 174.792 176.094 0.203 0.000 1.214 12 V CA -0.613 61.654 62.300 -0.054 0.000 0.984 12 V CB 1.892 33.674 31.823 -0.069 0.000 1.054 12 V HN 1.163 nan 8.190 nan 0.000 0.430 13 V N 7.114 127.171 119.914 0.238 0.000 2.876 13 V HA 0.791 4.911 4.120 -0.000 0.000 0.312 13 V C -0.898 175.255 176.094 0.099 0.000 1.085 13 V CA -0.374 62.018 62.300 0.154 0.000 0.945 13 V CB 1.946 33.846 31.823 0.127 0.000 1.017 13 V HN 1.031 nan 8.190 nan 0.000 0.428 14 I N 3.582 124.187 120.570 0.058 0.000 2.828 14 I HA 1.048 5.218 4.170 -0.000 0.000 0.302 14 I C -0.464 175.674 176.117 0.035 0.000 1.101 14 I CA -0.780 60.560 61.300 0.067 0.000 1.031 14 I CB 2.011 40.069 38.000 0.098 0.000 1.231 14 I HN 0.908 nan 8.210 nan 0.000 0.427 15 A N 3.191 126.036 122.820 0.041 0.000 2.594 15 A HA 1.032 5.352 4.320 -0.000 0.000 0.291 15 A C -1.178 176.426 177.584 0.034 0.000 1.105 15 A CA -0.260 51.791 52.037 0.025 0.000 0.694 15 A CB 1.812 20.816 19.000 0.007 0.000 1.291 15 A HN 1.674 nan 8.150 nan 0.000 0.410 16 A N 0.537 123.373 122.820 0.026 0.000 2.608 16 A HA 0.673 4.993 4.320 -0.000 0.000 0.292 16 A C -1.051 176.534 177.584 0.002 0.000 1.066 16 A CA -0.076 51.970 52.037 0.016 0.000 0.676 16 A CB 0.809 19.820 19.000 0.018 0.000 1.277 16 A HN 1.182 nan 8.150 nan 0.000 0.413 17 D N -0.374 120.016 120.400 -0.017 0.000 2.447 17 D HA 0.361 5.001 4.640 -0.000 0.000 0.265 17 D C 0.605 176.893 176.300 -0.019 0.000 1.250 17 D CA 0.609 54.585 54.000 -0.040 0.000 1.046 17 D CB 0.829 41.587 40.800 -0.071 0.000 1.095 17 D HN 0.741 nan 8.370 nan 0.000 0.555 18 T N -3.686 110.852 114.554 -0.026 0.000 3.296 18 T HA 0.180 4.530 4.350 -0.000 0.000 0.285 18 T C 0.534 175.232 174.700 -0.003 0.000 1.014 18 T CA -0.758 61.340 62.100 -0.003 0.000 0.920 18 T CB -0.099 68.771 68.868 0.004 0.000 1.143 18 T HN 0.463 nan 8.240 nan 0.000 0.522 19 R N 1.214 121.706 120.500 -0.014 0.000 2.265 19 R HA 0.592 4.932 4.340 -0.000 0.000 0.319 19 R C -0.842 175.460 176.300 0.004 0.000 1.006 19 R CA -0.284 55.811 56.100 -0.009 0.000 0.880 19 R CB 0.965 31.252 30.300 -0.022 0.000 1.077 19 R HN 0.189 nan 8.270 nan 0.000 0.454 20 S N 2.741 118.448 115.700 0.012 0.000 2.454 20 S HA 0.450 4.920 4.470 -0.000 0.000 0.306 20 S C -0.828 173.780 174.600 0.013 0.000 1.100 20 S CA -0.447 57.763 58.200 0.018 0.000 1.087 20 S CB 1.229 64.445 63.200 0.027 0.000 1.019 20 S HN 0.728 nan 8.310 nan 0.000 0.480 21 T N 2.246 116.807 114.554 0.011 0.000 2.900 21 T HA 0.567 4.917 4.350 -0.000 0.000 0.295 21 T C -1.361 173.344 174.700 0.009 0.000 1.044 21 T CA -0.921 61.185 62.100 0.009 0.000 0.995 21 T CB 1.557 70.428 68.868 0.005 0.000 1.072 21 T HN 0.600 nan 8.240 nan 0.000 0.473 22 Q N 2.006 121.811 119.800 0.008 0.000 2.413 22 Q HA 0.525 4.864 4.340 -0.000 0.000 0.258 22 Q C 0.862 176.866 176.000 0.006 0.000 1.037 22 Q CA -0.690 55.118 55.803 0.008 0.000 0.764 22 Q CB 1.375 30.118 28.738 0.008 0.000 1.217 22 Q HN 1.342 nan 8.270 nan 0.000 0.490 23 G N 4.258 113.061 108.800 0.005 0.000 2.550 23 G HA2 -0.290 3.670 3.960 -0.000 0.000 0.277 23 G HA3 -0.290 3.670 3.960 -0.000 0.000 0.277 23 G C -1.646 173.256 174.900 0.004 0.000 1.190 23 G CA 0.039 45.141 45.100 0.004 0.000 0.971 23 G HN 0.574 nan 8.290 nan 0.000 0.559 24 P HA 0.307 nan 4.420 nan 0.000 0.255 24 P C 0.325 177.629 177.300 0.007 0.000 1.248 24 P CA 0.282 63.386 63.100 0.006 0.000 0.807 24 P CB 0.146 31.849 31.700 0.006 0.000 1.150 25 I N 0.432 121.006 120.570 0.006 0.000 2.365 25 I HA 0.065 4.235 4.170 -0.000 0.000 0.291 25 I C 0.409 176.531 176.117 0.008 0.000 1.004 25 I CA -0.780 60.525 61.300 0.007 0.000 1.311 25 I CB 1.709 39.713 38.000 0.006 0.000 1.401 25 I HN -0.334 nan 8.210 nan 0.000 0.491 26 V N 7.220 127.139 119.914 0.009 0.000 2.387 26 V HA 0.204 4.324 4.120 -0.000 0.000 0.260 26 V C 1.144 177.244 176.094 0.011 0.000 1.054 26 V CA 0.245 62.550 62.300 0.009 0.000 0.967 26 V CB 0.277 32.106 31.823 0.010 0.000 1.036 26 V HN 1.014 nan 8.190 nan 0.000 0.481 27 A N 3.916 126.743 122.820 0.012 0.000 1.855 27 A HA 0.018 4.338 4.320 -0.000 0.000 0.213 27 A C 1.061 178.655 177.584 0.017 0.000 1.195 27 A CA 0.904 52.949 52.037 0.014 0.000 0.610 27 A CB 0.005 19.014 19.000 0.014 0.000 0.837 27 A HN 0.687 nan 8.150 nan 0.000 0.444 28 D N -0.987 119.424 120.400 0.018 0.000 2.471 28 D HA 0.360 5.000 4.640 -0.000 0.000 0.245 28 D C 0.198 176.509 176.300 0.019 0.000 1.116 28 D CA -0.351 53.662 54.000 0.022 0.000 0.853 28 D CB 1.165 41.982 40.800 0.029 0.000 1.123 28 D HN 0.147 nan 8.370 nan 0.000 0.540 29 K N 1.981 122.391 120.400 0.017 0.000 2.486 29 K HA 0.036 4.356 4.320 -0.000 0.000 0.194 29 K C 0.607 177.214 176.600 0.011 0.000 1.033 29 K CA 0.306 56.600 56.287 0.012 0.000 1.004 29 K CB 0.226 32.734 32.500 0.013 0.000 0.798 29 K HN 0.317 nan 8.250 nan 0.000 0.495 30 N N 0.864 119.576 118.700 0.020 0.000 2.639 30 N HA 0.044 4.784 4.740 -0.000 0.000 0.265 30 N C -0.736 174.799 175.510 0.040 0.000 1.689 30 N CA -0.458 52.607 53.050 0.024 0.000 0.813 30 N CB 0.380 38.881 38.487 0.022 0.000 1.353 30 N HN 0.147 nan 8.380 nan 0.000 0.510 31 C N -0.013 119.314 119.300 0.044 0.000 2.500 31 C HA 0.874 5.334 4.460 -0.000 0.000 0.367 31 C C 1.003 176.042 174.990 0.081 0.000 1.283 31 C CA -0.553 58.504 59.018 0.066 0.000 2.456 31 C CB 0.320 28.098 27.740 0.064 0.000 2.457 31 C HN 0.454 nan 8.230 nan 0.000 0.632 32 A N 1.562 124.453 122.820 0.118 0.000 2.271 32 A HA 0.547 4.866 4.320 -0.000 0.000 0.317 32 A C 0.648 178.290 177.584 0.097 0.000 1.245 32 A CA -0.640 51.485 52.037 0.147 0.000 0.857 32 A CB 0.299 19.438 19.000 0.232 0.000 1.175 32 A HN 0.967 nan 8.150 nan 0.000 0.512 33 K N 1.643 122.049 120.400 0.009 0.000 2.367 33 K HA 0.150 4.470 4.320 -0.000 0.000 0.194 33 K C -0.527 175.809 176.600 -0.440 0.000 1.027 33 K CA -0.016 56.175 56.287 -0.160 0.000 1.075 33 K CB 0.102 32.570 32.500 -0.053 0.000 0.845 33 K HN 0.466 nan 8.250 nan 0.000 0.529 34 L N 2.842 123.962 121.223 -0.171 0.000 2.283 34 L HA 0.124 4.464 4.340 -0.000 0.000 0.287 34 L C -0.197 176.629 176.870 -0.073 0.000 1.073 34 L CA 0.191 55.009 54.840 -0.037 0.000 0.822 34 L CB -0.046 42.182 42.059 0.281 0.000 1.186 34 L HN 0.106 nan 8.230 nan 0.000 0.436 35 H N 3.012 122.136 119.070 0.090 0.000 2.567 35 H HA 0.475 5.030 4.556 -0.000 0.000 0.345 35 H C -0.259 174.825 175.328 -0.406 0.000 1.169 35 H CA -0.792 55.179 56.048 -0.128 0.000 1.227 35 H CB 1.495 31.195 29.762 -0.104 0.000 1.607 35 H HN 0.400 nan 8.280 nan 0.000 0.534 36 R N 1.891 122.021 120.500 -0.616 0.000 2.346 36 R HA 0.239 4.579 4.340 -0.000 0.000 0.311 36 R C 0.468 176.456 176.300 -0.520 0.000 0.983 36 R CA -0.414 55.032 56.100 -1.090 0.000 0.880 36 R CB 0.477 29.985 30.300 -1.321 0.000 1.100 36 R HN 0.494 nan 8.270 nan 0.000 0.453 37 I N 1.280 121.598 120.570 -0.421 0.000 2.628 37 I HA 0.015 4.185 4.170 -0.000 0.000 0.255 37 I C 0.797 176.792 176.117 -0.203 0.000 1.119 37 I CA 0.915 62.083 61.300 -0.221 0.000 1.448 37 I CB -0.308 37.618 38.000 -0.124 0.000 1.133 37 I HN 0.679 nan 8.210 nan 0.000 0.438 38 S N -0.841 114.723 115.700 -0.226 0.000 2.688 38 S HA 0.449 4.918 4.470 -0.000 0.000 0.275 38 S C -2.404 172.116 174.600 -0.133 0.000 1.175 38 S CA -0.931 57.189 58.200 -0.133 0.000 0.818 38 S CB 1.590 64.764 63.200 -0.044 0.000 1.157 38 S HN -0.260 nan 8.310 nan 0.000 0.482 39 P HA -0.046 nan 4.420 nan 0.000 0.217 39 P C 0.439 177.907 177.300 0.280 0.000 1.151 39 P CA 1.549 64.712 63.100 0.105 0.000 0.849 39 P CB 0.004 31.765 31.700 0.102 0.000 0.787 40 K N -1.840 118.689 120.400 0.214 0.000 2.478 40 K HA 0.224 4.544 4.320 -0.000 0.000 0.205 40 K C -0.353 176.433 176.600 0.311 0.000 1.033 40 K CA -0.195 56.271 56.287 0.299 0.000 1.091 40 K CB 0.542 33.153 32.500 0.185 0.000 0.844 40 K HN 0.075 nan 8.250 nan 0.000 0.507 41 I N 0.837 121.535 120.570 0.213 0.000 2.420 41 I HA 0.260 4.430 4.170 -0.000 0.000 0.282 41 I C -0.971 175.178 176.117 0.054 0.000 1.019 41 I CA -0.460 60.937 61.300 0.162 0.000 1.130 41 I CB 0.569 38.605 38.000 0.060 0.000 1.262 41 I HN -0.030 nan 8.210 nan 0.000 0.454 42 W N 5.270 126.591 121.300 0.034 0.000 2.578 42 W HA 0.742 5.402 4.660 -0.000 0.000 0.353 42 W C -0.184 176.357 176.519 0.037 0.000 1.088 42 W CA -0.517 56.841 57.345 0.022 0.000 1.235 42 W CB 1.598 31.064 29.460 0.011 0.000 1.362 42 W HN 0.399 nan 8.180 nan 0.000 0.592 43 C N 1.804 121.220 119.300 0.194 0.000 2.888 43 C HA 0.923 5.383 4.460 -0.000 0.000 0.308 43 C C -0.739 174.309 174.990 0.096 0.000 1.213 43 C CA -0.474 58.627 59.018 0.138 0.000 1.461 43 C CB 0.308 28.107 27.740 0.098 0.000 1.934 43 C HN 0.766 nan 8.230 nan 0.000 0.474 44 A N 2.702 125.570 122.820 0.079 0.000 2.393 44 A HA 0.932 5.252 4.320 -0.000 0.000 0.306 44 A C -0.325 177.296 177.584 0.061 0.000 1.050 44 A CA 0.107 52.154 52.037 0.017 0.000 0.724 44 A CB 1.356 20.381 19.000 0.042 0.000 1.248 44 A HN 1.641 nan 8.150 nan 0.000 0.424 45 G N -0.268 108.563 108.800 0.053 0.000 2.574 45 G HA2 0.842 4.802 3.960 -0.000 0.000 0.299 45 G HA3 0.842 4.802 3.960 -0.000 0.000 0.299 45 G C -0.639 174.320 174.900 0.099 0.000 1.298 45 G CA 0.025 45.192 45.100 0.111 0.000 0.952 45 G HN 1.673 nan 8.290 nan 0.000 0.477 46 A N -0.683 122.213 122.820 0.127 0.000 2.479 46 A HA 1.079 5.399 4.320 -0.000 0.000 0.296 46 A C 0.481 178.151 177.584 0.143 0.000 1.121 46 A CA 0.342 52.431 52.037 0.087 0.000 0.743 46 A CB 1.448 20.465 19.000 0.028 0.000 1.323 46 A HN 2.694 nan 8.150 nan 0.000 0.415 47 G N -0.675 108.169 108.800 0.072 0.000 2.472 47 G HA2 0.134 4.094 3.960 -0.000 0.000 0.205 47 G HA3 0.134 4.094 3.960 -0.000 0.000 0.205 47 G C -0.057 174.902 174.900 0.099 0.000 1.270 47 G CA -0.211 44.959 45.100 0.116 0.000 0.974 47 G HN 1.543 nan 8.290 nan 0.000 0.542 48 T N 1.995 116.613 114.554 0.108 0.000 2.736 48 T HA 0.405 4.755 4.350 -0.000 0.000 0.275 48 T C 1.857 176.591 174.700 0.057 0.000 0.962 48 T CA 1.234 63.371 62.100 0.063 0.000 1.214 48 T CB 0.702 69.598 68.868 0.047 0.000 0.904 48 T HN 1.724 nan 8.240 nan 0.000 0.529 49 A N 4.359 127.209 122.820 0.051 0.000 1.892 49 A HA -0.101 4.219 4.320 -0.000 0.000 0.218 49 A C 2.595 180.199 177.584 0.034 0.000 1.188 49 A CA 1.929 54.000 52.037 0.057 0.000 0.631 49 A CB -1.051 17.981 19.000 0.052 0.000 0.822 49 A HN 0.911 nan 8.150 nan 0.000 0.447 50 A N -0.445 122.382 122.820 0.012 0.000 1.940 50 A HA -0.197 4.123 4.320 -0.000 0.000 0.219 50 A C 1.789 179.358 177.584 -0.026 0.000 1.176 50 A CA 1.983 54.012 52.037 -0.013 0.000 0.631 50 A CB -0.558 18.431 19.000 -0.017 0.000 0.814 50 A HN 0.503 nan 8.150 nan 0.000 0.446 51 D N -0.452 119.940 120.400 -0.013 0.000 2.097 51 D HA -0.119 4.521 4.640 -0.000 0.000 0.197 51 D C 2.443 178.735 176.300 -0.014 0.000 0.984 51 D CA 2.278 56.263 54.000 -0.025 0.000 0.826 51 D CB -0.772 40.016 40.800 -0.021 0.000 0.973 51 D HN 0.608 nan 8.370 nan 0.000 0.460 52 T N -0.631 113.938 114.554 0.026 0.000 2.720 52 T HA -0.214 4.136 4.350 -0.000 0.000 0.268 52 T C 1.884 176.589 174.700 0.008 0.000 1.037 52 T CA 1.669 63.802 62.100 0.055 0.000 1.144 52 T CB -0.222 68.725 68.868 0.132 0.000 0.864 52 T HN -0.029 nan 8.240 nan 0.000 0.444 53 E N 2.216 122.387 120.200 -0.049 0.000 2.051 53 E HA 0.033 4.383 4.350 -0.000 0.000 0.192 53 E C 2.338 178.828 176.600 -0.184 0.000 0.991 53 E CA 1.583 57.851 56.400 -0.220 0.000 0.799 53 E CB -0.967 28.616 29.700 -0.194 0.000 0.748 53 E HN 0.633 nan 8.360 nan 0.000 0.449 54 A N 0.170 122.920 122.820 -0.117 0.000 1.898 54 A HA -0.089 4.230 4.320 -0.000 0.000 0.216 54 A C 2.540 180.052 177.584 -0.120 0.000 1.181 54 A CA 1.446 53.416 52.037 -0.111 0.000 0.620 54 A CB -0.908 18.040 19.000 -0.088 0.000 0.819 54 A HN 0.243 nan 8.150 nan 0.000 0.442 55 V N -0.422 119.433 119.914 -0.098 0.000 2.515 55 V HA -0.173 3.947 4.120 -0.000 0.000 0.250 55 V C 2.608 178.628 176.094 -0.123 0.000 1.058 55 V CA 2.668 64.900 62.300 -0.113 0.000 1.064 55 V CB -0.617 31.185 31.823 -0.034 0.000 0.675 55 V HN 0.625 nan 8.190 nan 0.000 0.461 56 T N -0.574 113.919 114.554 -0.102 0.000 2.812 56 T HA -0.172 4.178 4.350 -0.000 0.000 0.264 56 T C 1.784 176.401 174.700 -0.138 0.000 1.042 56 T CA 1.661 63.701 62.100 -0.100 0.000 1.140 56 T CB -0.102 68.718 68.868 -0.081 0.000 0.870 56 T HN 0.599 nan 8.240 nan 0.000 0.445 57 Q N 0.077 119.782 119.800 -0.158 0.000 2.172 57 Q HA 0.043 4.383 4.340 -0.000 0.000 0.200 57 Q C 2.260 178.180 176.000 -0.134 0.000 0.964 57 Q CA 0.726 56.440 55.803 -0.149 0.000 0.855 57 Q CB -0.228 28.422 28.738 -0.146 0.000 0.918 57 Q HN 0.306 nan 8.270 nan 0.000 0.444 58 L N 0.683 121.816 121.223 -0.149 0.000 1.994 58 L HA -0.166 4.174 4.340 -0.000 0.000 0.208 58 L C 1.923 178.698 176.870 -0.159 0.000 1.071 58 L CA 1.650 56.393 54.840 -0.162 0.000 0.745 58 L CB -0.417 41.503 42.059 -0.230 0.000 0.892 58 L HN 0.100 nan 8.230 nan 0.000 0.431 59 I N 0.269 120.734 120.570 -0.175 0.000 2.361 59 I HA -0.142 4.028 4.170 -0.000 0.000 0.251 59 I C 2.500 178.549 176.117 -0.114 0.000 1.133 59 I CA 1.424 62.637 61.300 -0.146 0.000 1.413 59 I CB -1.392 36.527 38.000 -0.135 0.000 1.073 59 I HN 0.352 nan 8.210 nan 0.000 0.424 60 G N -1.088 107.642 108.800 -0.116 0.000 2.418 60 G HA2 -0.291 3.669 3.960 -0.000 0.000 0.217 60 G HA3 -0.291 3.669 3.960 -0.000 0.000 0.217 60 G C 1.834 176.682 174.900 -0.086 0.000 1.158 60 G CA 1.090 46.125 45.100 -0.108 0.000 0.771 60 G HN 0.435 nan 8.290 nan 0.000 0.545 61 S N 0.732 116.381 115.700 -0.085 0.000 2.356 61 S HA -0.128 4.342 4.470 -0.000 0.000 0.223 61 S C 2.291 176.865 174.600 -0.044 0.000 1.032 61 S CA 1.567 59.730 58.200 -0.062 0.000 1.005 61 S CB -0.378 62.783 63.200 -0.065 0.000 0.867 61 S HN 0.387 nan 8.310 nan 0.000 0.449 62 N N 1.278 119.945 118.700 -0.056 0.000 2.244 62 N HA 0.016 4.756 4.740 -0.000 0.000 0.183 62 N C 1.695 177.197 175.510 -0.013 0.000 1.016 62 N CA 0.858 53.885 53.050 -0.039 0.000 0.866 62 N CB -0.348 38.099 38.487 -0.066 0.000 0.980 62 N HN 0.384 nan 8.380 nan 0.000 0.430 63 I N 1.608 122.158 120.570 -0.035 0.000 2.315 63 I HA -0.174 3.996 4.170 -0.000 0.000 0.248 63 I C 2.371 178.512 176.117 0.041 0.000 1.117 63 I CA 0.947 62.239 61.300 -0.013 0.000 1.404 63 I CB -0.682 37.291 38.000 -0.046 0.000 1.071 63 I HN 0.263 nan 8.210 nan 0.000 0.419 64 E N 1.084 121.292 120.200 0.013 0.000 2.047 64 E HA -0.191 4.159 4.350 -0.000 0.000 0.191 64 E C 2.438 179.067 176.600 0.049 0.000 0.987 64 E CA 0.956 57.369 56.400 0.022 0.000 0.799 64 E CB -0.022 29.675 29.700 -0.004 0.000 0.752 64 E HN 0.392 nan 8.360 nan 0.000 0.449 65 L N 0.601 121.852 121.223 0.046 0.000 2.079 65 L HA -0.214 4.126 4.340 -0.000 0.000 0.210 65 L C 2.906 179.839 176.870 0.104 0.000 1.081 65 L CA 1.425 56.303 54.840 0.062 0.000 0.752 65 L CB -0.750 41.332 42.059 0.039 0.000 0.896 65 L HN 0.396 nan 8.230 nan 0.000 0.433 66 H N -0.784 118.287 119.070 0.001 0.000 2.389 66 H HA -0.155 4.401 4.556 -0.000 0.000 0.299 66 H C 2.441 177.807 175.328 0.064 0.000 1.081 66 H CA 1.672 57.721 56.048 0.002 0.000 1.345 66 H CB 0.387 30.125 29.762 -0.039 0.000 1.393 66 H HN 0.243 nan 8.280 nan 0.000 0.520 67 S N -0.100 115.680 115.700 0.134 0.000 2.368 67 S HA -0.093 4.377 4.470 -0.000 0.000 0.224 67 S C 2.182 176.804 174.600 0.038 0.000 1.029 67 S CA 0.760 59.008 58.200 0.080 0.000 0.988 67 S CB -0.172 63.076 63.200 0.081 0.000 0.838 67 S HN 0.251 nan 8.310 nan 0.000 0.462 68 L N 0.523 121.777 121.223 0.051 0.000 2.093 68 L HA 0.076 4.416 4.340 -0.000 0.000 0.208 68 L C 2.087 178.981 176.870 0.039 0.000 1.085 68 L CA 1.633 56.495 54.840 0.038 0.000 0.755 68 L CB -1.401 40.684 42.059 0.044 0.000 0.904 68 L HN 0.508 nan 8.230 nan 0.000 0.435 69 Y N 0.276 120.523 120.300 -0.088 0.000 2.263 69 Y HA -0.179 4.371 4.550 -0.000 0.000 0.292 69 Y C 2.464 178.279 175.900 -0.142 0.000 1.130 69 Y CA 1.773 59.806 58.100 -0.111 0.000 1.179 69 Y CB -0.108 38.276 38.460 -0.127 0.000 0.998 69 Y HN 0.321 nan 8.280 nan 0.000 0.532 70 T N -4.188 110.384 114.554 0.030 0.000 3.086 70 T HA 0.145 4.495 4.350 -0.000 0.000 0.250 70 T C 0.910 175.588 174.700 -0.037 0.000 1.074 70 T CA 0.494 62.575 62.100 -0.032 0.000 0.988 70 T CB -0.416 68.373 68.868 -0.132 0.000 0.988 70 T HN 0.205 nan 8.240 nan 0.000 0.530 71 S N 0.769 116.451 115.700 -0.030 0.000 3.521 71 S HA -0.166 4.304 4.470 -0.000 0.000 0.328 71 S C 0.170 174.770 174.600 0.001 0.000 1.165 71 S CA 0.628 58.817 58.200 -0.018 0.000 0.941 71 S CB -1.329 61.852 63.200 -0.032 0.000 0.951 71 S HN 0.770 nan 8.310 nan 0.000 0.539 72 R N 0.422 120.930 120.500 0.013 0.000 2.854 72 R HA 0.427 4.767 4.340 -0.000 0.000 0.271 72 R C -0.430 175.901 176.300 0.052 0.000 0.994 72 R CA -1.050 55.070 56.100 0.033 0.000 0.945 72 R CB 0.856 31.181 30.300 0.041 0.000 1.194 72 R HN 0.101 nan 8.270 nan 0.000 0.476 73 E N 2.096 122.329 120.200 0.055 0.000 2.415 73 E HA 0.096 4.446 4.350 -0.000 0.000 0.262 73 E C -2.148 174.499 176.600 0.078 0.000 1.038 73 E CA -1.489 54.949 56.400 0.063 0.000 0.921 73 E CB 0.226 29.963 29.700 0.062 0.000 0.950 73 E HN 0.241 nan 8.360 nan 0.000 0.438 74 P HA 0.113 nan 4.420 nan 0.000 0.271 74 P C -0.389 176.946 177.300 0.059 0.000 1.216 74 P CA 0.224 63.369 63.100 0.075 0.000 0.776 74 P CB 0.615 32.344 31.700 0.049 0.000 0.881 75 R N 1.638 122.159 120.500 0.035 0.000 2.532 75 R HA 0.278 4.618 4.340 -0.000 0.000 0.295 75 R C 1.045 177.333 176.300 -0.020 0.000 0.968 75 R CA -0.847 55.259 56.100 0.010 0.000 0.916 75 R CB 1.137 31.431 30.300 -0.010 0.000 1.124 75 R HN 0.177 nan 8.270 nan 0.000 0.463 76 V N 2.315 122.217 119.914 -0.020 0.000 2.392 76 V HA -0.231 3.889 4.120 -0.000 0.000 0.249 76 V C 2.284 178.383 176.094 0.009 0.000 1.059 76 V CA 2.130 64.453 62.300 0.039 0.000 1.051 76 V CB -0.510 31.384 31.823 0.118 0.000 0.658 76 V HN 0.773 nan 8.190 nan 0.000 0.455 77 V N -2.492 117.362 119.914 -0.099 0.000 2.720 77 V HA -0.169 3.951 4.120 -0.000 0.000 0.256 77 V C 2.177 178.167 176.094 -0.174 0.000 1.082 77 V CA 2.142 64.336 62.300 -0.177 0.000 1.101 77 V CB -0.858 30.860 31.823 -0.174 0.000 0.693 77 V HN 0.462 nan 8.190 nan 0.000 0.479 78 S N 0.939 116.559 115.700 -0.135 0.000 2.377 78 S HA 0.128 4.598 4.470 -0.000 0.000 0.223 78 S C 2.283 176.792 174.600 -0.152 0.000 1.030 78 S CA 1.333 59.434 58.200 -0.165 0.000 0.970 78 S CB -0.414 62.667 63.200 -0.198 0.000 0.830 78 S HN 0.856 nan 8.310 nan 0.000 0.473 79 A N 1.264 124.021 122.820 -0.106 0.000 1.933 79 A HA -0.031 4.289 4.320 -0.000 0.000 0.218 79 A C 2.094 179.625 177.584 -0.089 0.000 1.175 79 A CA 1.195 53.183 52.037 -0.081 0.000 0.628 79 A CB -0.652 18.329 19.000 -0.033 0.000 0.814 79 A HN 0.413 nan 8.150 nan 0.000 0.444 80 L N -0.683 120.466 121.223 -0.123 0.000 2.017 80 L HA -0.169 4.171 4.340 -0.000 0.000 0.208 80 L C 2.521 179.280 176.870 -0.185 0.000 1.073 80 L CA 2.589 57.312 54.840 -0.196 0.000 0.745 80 L CB -0.570 41.215 42.059 -0.457 0.000 0.894 80 L HN 0.470 nan 8.230 nan 0.000 0.432 81 Q N -1.054 118.633 119.800 -0.188 0.000 2.079 81 Q HA -0.170 4.170 4.340 -0.000 0.000 0.200 81 Q C 2.116 178.055 176.000 -0.102 0.000 0.974 81 Q CA 2.080 57.790 55.803 -0.154 0.000 0.840 81 Q CB -0.158 28.486 28.738 -0.157 0.000 0.898 81 Q HN 0.546 nan 8.270 nan 0.000 0.430 82 M N -0.847 118.692 119.600 -0.102 0.000 2.200 82 M HA -0.107 4.373 4.480 -0.000 0.000 0.265 82 M C 1.901 178.189 176.300 -0.019 0.000 1.066 82 M CA 1.093 56.351 55.300 -0.070 0.000 1.127 82 M CB -0.169 32.368 32.600 -0.106 0.000 1.379 82 M HN 0.202 nan 8.290 nan 0.000 0.420 83 L N 0.568 121.771 121.223 -0.033 0.000 1.994 83 L HA -0.229 4.111 4.340 -0.000 0.000 0.208 83 L C 2.617 179.523 176.870 0.061 0.000 1.071 83 L CA 1.629 56.475 54.840 0.010 0.000 0.745 83 L CB -0.700 41.352 42.059 -0.013 0.000 0.892 83 L HN 0.325 nan 8.230 nan 0.000 0.431 84 K N -0.084 120.322 120.400 0.010 0.000 2.057 84 K HA -0.221 4.099 4.320 -0.000 0.000 0.207 84 K C 1.913 178.565 176.600 0.086 0.000 1.049 84 K CA 1.545 57.848 56.287 0.026 0.000 0.931 84 K CB -0.370 32.103 32.500 -0.046 0.000 0.714 84 K HN 0.332 nan 8.250 nan 0.000 0.440 85 Q N -0.422 119.416 119.800 0.062 0.000 2.167 85 Q HA -0.187 4.153 4.340 -0.000 0.000 0.202 85 Q C 2.038 178.144 176.000 0.176 0.000 0.970 85 Q CA 1.636 57.496 55.803 0.095 0.000 0.855 85 Q CB -0.240 28.517 28.738 0.031 0.000 0.911 85 Q HN 0.594 nan 8.270 nan 0.000 0.438 86 H N 0.956 120.075 119.070 0.082 0.000 2.307 86 H HA -0.025 4.531 4.556 -0.000 0.000 0.303 86 H C 1.887 177.333 175.328 0.196 0.000 1.073 86 H CA 1.397 57.524 56.048 0.131 0.000 1.338 86 H CB -0.124 29.688 29.762 0.083 0.000 1.389 86 H HN 0.071 nan 8.280 nan 0.000 0.503 87 L N -0.778 120.544 121.223 0.164 0.000 2.042 87 L HA -0.169 4.171 4.340 -0.000 0.000 0.210 87 L C 2.270 179.161 176.870 0.035 0.000 1.076 87 L CA 1.361 56.238 54.840 0.062 0.000 0.749 87 L CB -0.553 41.528 42.059 0.037 0.000 0.893 87 L HN 0.289 nan 8.230 nan 0.000 0.432 88 F N 1.100 121.033 119.950 -0.028 0.000 2.134 88 F HA -0.255 4.272 4.527 -0.000 0.000 0.299 88 F C 2.613 178.367 175.800 -0.075 0.000 1.097 88 F CA 1.766 59.742 58.000 -0.040 0.000 1.264 88 F CB -0.183 38.796 39.000 -0.035 0.000 1.001 88 F HN -0.119 nan 8.300 nan 0.000 0.479 89 K N -0.862 119.490 120.400 -0.081 0.000 2.103 89 K HA -0.237 4.083 4.320 -0.000 0.000 0.207 89 K C 1.188 177.485 176.600 -0.504 0.000 1.048 89 K CA 1.699 57.819 56.287 -0.280 0.000 0.930 89 K CB -0.435 31.907 32.500 -0.263 0.000 0.716 89 K HN 0.383 nan 8.250 nan 0.000 0.444 90 Y N 1.972 122.114 120.300 -0.263 0.000 2.495 90 Y HA 0.083 4.633 4.550 -0.000 0.000 0.293 90 Y C 0.172 175.938 175.900 -0.222 0.000 1.186 90 Y CA -0.427 57.554 58.100 -0.198 0.000 1.266 90 Y CB -0.078 38.256 38.460 -0.209 0.000 1.101 90 Y HN 0.072 nan 8.280 nan 0.000 0.517 94 H N 0.535 119.507 119.070 -0.163 0.000 2.495 94 H HA 0.191 4.747 4.556 -0.000 0.000 0.287 94 H C 0.937 176.200 175.328 -0.107 0.000 1.033 94 H CA 0.524 56.519 56.048 -0.087 0.000 1.307 94 H CB 0.553 30.304 29.762 -0.018 0.000 1.401 94 H HN 0.259 nan 8.280 nan 0.000 0.555 95 I N 1.959 122.489 120.570 -0.067 0.000 2.269 95 I HA 0.080 4.250 4.170 -0.000 0.000 0.293 95 I C 0.894 176.933 176.117 -0.131 0.000 1.106 95 I CA -0.299 60.929 61.300 -0.119 0.000 1.248 95 I CB 0.961 38.850 38.000 -0.184 0.000 1.444 95 I HN 0.039 nan 8.210 nan 0.000 0.497 96 G N 5.819 114.580 108.800 -0.065 0.000 3.084 96 G HA2 0.285 4.245 3.960 -0.000 0.000 0.254 96 G HA3 0.285 4.245 3.960 -0.000 0.000 0.254 96 G C 0.475 175.375 174.900 0.000 0.000 0.834 96 G CA -0.207 44.884 45.100 -0.014 0.000 1.999 96 G HN 0.689 nan 8.290 nan 0.000 0.611 97 A N 1.121 123.839 122.820 -0.170 0.000 2.260 97 A HA 0.737 5.057 4.320 -0.000 0.000 0.314 97 A C -1.175 176.241 177.584 -0.280 0.000 1.257 97 A CA -0.657 51.325 52.037 -0.092 0.000 0.871 97 A CB 0.754 19.725 19.000 -0.049 0.000 1.166 97 A HN 0.435 nan 8.150 nan 0.000 0.522 98 Y N 2.470 122.782 120.300 0.020 0.000 2.326 98 Y HA 0.600 5.150 4.550 -0.000 0.000 0.331 98 Y C -0.155 175.781 175.900 0.061 0.000 0.962 98 Y CA -0.452 57.664 58.100 0.026 0.000 1.167 98 Y CB 1.666 40.091 38.460 -0.059 0.000 1.148 98 Y HN 0.565 nan 8.280 nan 0.000 0.463 99 L N 4.042 125.381 121.223 0.193 0.000 2.327 99 L HA 0.682 5.022 4.340 -0.000 0.000 0.258 99 L C -0.927 176.041 176.870 0.164 0.000 1.024 99 L CA -1.052 53.882 54.840 0.158 0.000 0.825 99 L CB 2.787 44.916 42.059 0.118 0.000 1.386 99 L HN 0.498 nan 8.230 nan 0.000 0.417 100 I N 1.985 122.640 120.570 0.140 0.000 2.439 100 I HA 0.359 4.529 4.170 -0.000 0.000 0.283 100 I C -0.915 175.284 176.117 0.137 0.000 1.023 100 I CA -0.619 60.763 61.300 0.136 0.000 1.100 100 I CB 2.167 40.234 38.000 0.112 0.000 1.238 100 I HN 0.239 nan 8.210 nan 0.000 0.445 101 V N 6.960 126.971 119.914 0.162 0.000 2.435 101 V HA 0.904 5.024 4.120 -0.000 0.000 0.290 101 V C -0.248 175.941 176.094 0.159 0.000 1.030 101 V CA 0.006 62.408 62.300 0.169 0.000 0.881 101 V CB 1.480 33.414 31.823 0.184 0.000 0.983 101 V HN 0.787 nan 8.190 nan 0.000 0.445 102 A N 4.457 127.366 122.820 0.149 0.000 2.527 102 A HA 1.081 5.401 4.320 -0.000 0.000 0.293 102 A C -0.075 177.602 177.584 0.154 0.000 1.117 102 A CA -0.129 51.971 52.037 0.106 0.000 0.723 102 A CB 1.990 21.044 19.000 0.089 0.000 1.313 102 A HN 2.144 nan 8.150 nan 0.000 0.411 103 G N -1.400 107.473 108.800 0.122 0.000 2.325 103 G HA2 0.627 4.586 3.960 -0.000 0.000 0.297 103 G HA3 0.627 4.586 3.960 -0.000 0.000 0.297 103 G C -1.157 173.822 174.900 0.133 0.000 1.448 103 G CA 0.220 45.415 45.100 0.158 0.000 0.838 103 G HN 2.092 nan 8.290 nan 0.000 0.579 104 V N -1.368 118.623 119.914 0.128 0.000 2.680 104 V HA 0.968 5.088 4.120 -0.000 0.000 0.309 104 V C 0.077 176.249 176.094 0.131 0.000 1.052 104 V CA 0.353 62.712 62.300 0.097 0.000 0.908 104 V CB 1.636 33.480 31.823 0.035 0.000 1.001 104 V HN 1.252 nan 8.190 nan 0.000 0.431 105 D N 1.045 121.532 120.400 0.145 0.000 2.467 105 D HA 0.082 4.722 4.640 -0.000 0.000 0.111 105 D C 1.396 177.762 176.300 0.109 0.000 1.441 105 D CA 1.215 55.291 54.000 0.126 0.000 1.444 105 D CB -0.478 40.402 40.800 0.134 0.000 2.206 105 D HN 1.313 nan 8.370 nan 0.000 0.202 106 T N -1.988 112.640 114.554 0.124 0.000 7.416 106 T HA 0.020 4.370 4.350 -0.000 0.000 0.282 106 T C 1.178 175.949 174.700 0.118 0.000 1.069 106 T CA 2.567 64.750 62.100 0.138 0.000 2.306 106 T CB -1.843 67.132 68.868 0.178 0.000 2.707 106 T HN 1.784 nan 8.240 nan 0.000 1.230 107 G N -0.310 108.531 108.800 0.068 0.000 2.280 107 G HA2 0.391 4.351 3.960 -0.000 0.000 0.277 107 G HA3 0.391 4.351 3.960 -0.000 0.000 0.277 107 G C -0.480 174.262 174.900 -0.263 0.000 1.288 107 G CA 0.003 45.036 45.100 -0.111 0.000 1.075 107 G HN 1.822 nan 8.290 nan 0.000 0.480 108 S N -0.177 115.241 115.700 -0.470 0.000 2.509 108 S HA 0.847 5.317 4.470 -0.000 0.000 0.297 108 S C -0.557 173.562 174.600 -0.801 0.000 1.118 108 S CA -0.498 57.432 58.200 -0.450 0.000 1.074 108 S CB 1.597 64.601 63.200 -0.328 0.000 1.038 108 S HN 0.933 nan 8.310 nan 0.000 0.498 109 H N 1.258 120.208 119.070 -0.199 0.000 2.895 109 H HA 0.653 5.209 4.556 -0.000 0.000 0.373 109 H C -1.523 173.513 175.328 -0.485 0.000 1.174 109 H CA -0.801 55.000 56.048 -0.412 0.000 1.144 109 H CB 1.843 31.360 29.762 -0.409 0.000 1.793 109 H HN 0.568 nan 8.280 nan 0.000 0.551 110 L N 2.703 123.531 121.223 -0.658 0.000 2.482 110 L HA 0.466 4.806 4.340 -0.000 0.000 0.269 110 L C -1.949 174.563 176.870 -0.597 0.000 0.967 110 L CA -0.337 54.230 54.840 -0.454 0.000 0.851 110 L CB 0.781 42.688 42.059 -0.254 0.000 1.242 110 L HN 0.368 nan 8.230 nan 0.000 0.404 111 F N 1.466 121.419 119.950 0.006 0.000 2.629 111 F HA 0.815 5.342 4.527 -0.000 0.000 0.316 111 F C 0.036 175.838 175.800 0.003 0.000 1.081 111 F CA -0.666 57.324 58.000 -0.017 0.000 0.954 111 F CB 2.436 41.425 39.000 -0.017 0.000 1.337 111 F HN 0.440 nan 8.300 nan 0.000 0.474 112 S N 0.963 116.793 115.700 0.216 0.000 2.521 112 S HA 0.903 5.373 4.470 -0.000 0.000 0.295 112 S C -1.291 173.375 174.600 0.110 0.000 1.098 112 S CA -0.572 57.720 58.200 0.154 0.000 0.999 112 S CB 1.612 64.888 63.200 0.126 0.000 1.034 112 S HN 0.385 nan 8.310 nan 0.000 0.483 113 I N 2.372 123.038 120.570 0.159 0.000 2.569 113 I HA 0.468 4.638 4.170 -0.000 0.000 0.296 113 I C 0.005 176.286 176.117 0.273 0.000 1.028 113 I CA -0.435 60.934 61.300 0.115 0.000 1.082 113 I CB 1.906 39.940 38.000 0.058 0.000 1.264 113 I HN 0.772 nan 8.210 nan 0.000 0.429 114 H N 2.810 121.870 119.070 -0.015 0.000 2.573 114 H HA 0.465 5.021 4.556 -0.000 0.000 0.351 114 H C 0.760 175.905 175.328 -0.306 0.000 1.163 114 H CA -0.699 55.286 56.048 -0.104 0.000 1.205 114 H CB 2.037 31.853 29.762 0.090 0.000 1.605 114 H HN 0.791 nan 8.280 nan 0.000 0.525 115 A N 1.727 124.124 122.820 -0.705 0.000 1.971 115 A HA -0.262 4.058 4.320 -0.000 0.000 0.222 115 A C 1.591 178.969 177.584 -0.343 0.000 1.182 115 A CA 1.679 53.344 52.037 -0.619 0.000 0.649 115 A CB -0.654 17.830 19.000 -0.860 0.000 0.818 115 A HN 0.768 nan 8.150 nan 0.000 0.458 116 H N -1.807 117.200 119.070 -0.105 0.000 2.547 116 H HA 0.158 4.713 4.556 -0.000 0.000 0.272 116 H C 1.721 177.093 175.328 0.074 0.000 0.989 116 H CA 1.050 57.074 56.048 -0.040 0.000 1.214 116 H CB 0.131 29.894 29.762 0.002 0.000 1.389 116 H HN 0.717 nan 8.280 nan 0.000 0.577 117 G N 0.987 109.882 108.800 0.159 0.000 2.192 117 G HA2 -0.260 3.700 3.960 -0.000 0.000 0.193 117 G HA3 -0.260 3.700 3.960 -0.000 0.000 0.193 117 G C 0.368 175.330 174.900 0.104 0.000 0.999 117 G CA 0.267 45.476 45.100 0.182 0.000 0.659 117 G HN 0.502 nan 8.290 nan 0.000 0.503 118 S N 0.367 116.114 115.700 0.079 0.000 2.586 118 S HA 0.791 5.261 4.470 -0.000 0.000 0.274 118 S C 0.202 174.745 174.600 -0.095 0.000 1.281 118 S CA 0.653 58.840 58.200 -0.022 0.000 1.035 118 S CB 2.016 65.196 63.200 -0.033 0.000 0.962 118 S HN 1.449 nan 8.310 nan 0.000 0.512 119 T N -0.500 113.980 114.554 -0.124 0.000 2.924 119 T HA 0.718 5.068 4.350 -0.000 0.000 0.291 119 T C -1.402 173.224 174.700 -0.124 0.000 1.045 119 T CA -0.800 61.219 62.100 -0.134 0.000 1.015 119 T CB 1.729 70.491 68.868 -0.176 0.000 1.103 119 T HN 0.603 nan 8.240 nan 0.000 0.496 120 D N -0.184 120.176 120.400 -0.067 0.000 2.581 120 D HA 0.587 5.227 4.640 -0.000 0.000 0.232 120 D C -1.361 175.004 176.300 0.108 0.000 1.143 120 D CA -0.364 53.619 54.000 -0.029 0.000 0.881 120 D CB 2.694 43.447 40.800 -0.078 0.000 1.500 120 D HN 0.574 nan 8.370 nan 0.000 0.458 121 V N 0.109 120.069 119.914 0.077 0.000 2.735 121 V HA 0.983 5.103 4.120 -0.000 0.000 0.310 121 V C -0.374 175.649 176.094 -0.119 0.000 1.061 121 V CA 0.054 62.409 62.300 0.091 0.000 0.913 121 V CB 1.465 33.385 31.823 0.162 0.000 1.005 121 V HN 0.671 nan 8.190 nan 0.000 0.428 122 G N 3.726 112.376 108.800 -0.249 0.000 2.550 122 G HA2 0.380 4.340 3.960 -0.000 0.000 0.293 122 G HA3 0.380 4.340 3.960 -0.000 0.000 0.293 122 G C -1.127 173.501 174.900 -0.454 0.000 1.402 122 G CA -0.110 44.777 45.100 -0.354 0.000 0.784 122 G HN 0.669 nan 8.290 nan 0.000 0.482 123 Y N -0.654 119.513 120.300 -0.222 0.000 2.503 123 Y HA 0.297 4.847 4.550 -0.000 0.000 0.277 123 Y C 0.430 176.330 175.900 -0.000 0.000 1.102 123 Y CA 0.530 58.597 58.100 -0.055 0.000 1.261 123 Y CB 0.600 39.075 38.460 0.025 0.000 1.096 123 Y HN 0.522 nan 8.280 nan 0.000 0.546 124 Y N -1.280 118.883 120.300 -0.229 0.000 2.433 124 Y HA 0.750 5.300 4.550 -0.000 0.000 0.337 124 Y C -1.708 174.123 175.900 -0.115 0.000 1.026 124 Y CA -2.535 55.458 58.100 -0.179 0.000 1.037 124 Y CB 0.602 38.853 38.460 -0.347 0.000 1.245 124 Y HN -0.219 nan 8.280 nan 0.000 0.443 125 L N 3.404 124.633 121.223 0.010 0.000 2.415 125 L HA 0.895 5.235 4.340 -0.000 0.000 0.256 125 L C -0.714 176.188 176.870 0.054 0.000 1.010 125 L CA -1.035 53.792 54.840 -0.021 0.000 0.826 125 L CB 2.850 44.898 42.059 -0.018 0.000 1.405 125 L HN 0.893 nan 8.230 nan 0.000 0.410 126 S N 1.240 116.970 115.700 0.050 0.000 2.541 126 S HA 0.887 5.357 4.470 -0.000 0.000 0.271 126 S C -1.280 173.355 174.600 0.057 0.000 1.133 126 S CA -0.764 57.473 58.200 0.061 0.000 0.876 126 S CB 2.015 65.254 63.200 0.065 0.000 1.105 126 S HN 0.538 nan 8.310 nan 0.000 0.470 127 L N 0.983 122.235 121.223 0.049 0.000 2.479 127 L HA 0.875 5.215 4.340 -0.000 0.000 0.255 127 L C 0.375 177.244 176.870 -0.003 0.000 1.026 127 L CA -0.157 54.702 54.840 0.031 0.000 0.842 127 L CB 2.090 44.191 42.059 0.071 0.000 1.444 127 L HN 1.399 nan 8.230 nan 0.000 0.409 128 G N 0.292 109.060 108.800 -0.054 0.000 2.592 128 G HA2 -0.176 3.784 3.960 -0.000 0.000 0.684 128 G HA3 -0.176 3.784 3.960 -0.000 0.000 0.684 128 G C 0.443 175.303 174.900 -0.065 0.000 1.291 128 G CA -0.055 45.005 45.100 -0.066 0.000 0.891 128 G HN 0.907 nan 8.290 nan 0.000 0.544 129 S N -1.153 114.511 115.700 -0.060 0.000 2.419 129 S HA 0.087 4.556 4.470 -0.000 0.000 0.235 129 S C 2.271 176.856 174.600 -0.025 0.000 1.019 129 S CA 2.023 60.195 58.200 -0.047 0.000 0.982 129 S CB -0.166 63.011 63.200 -0.038 0.000 0.789 129 S HN 2.162 nan 8.310 nan 0.000 0.490 130 G N 0.600 109.389 108.800 -0.018 0.000 2.985 130 G HA2 0.105 4.065 3.960 -0.000 0.000 0.209 130 G HA3 0.105 4.065 3.960 -0.000 0.000 0.209 130 G C 1.171 176.075 174.900 0.006 0.000 1.165 130 G CA 0.416 45.513 45.100 -0.005 0.000 0.776 130 G HN 0.520 nan 8.290 nan 0.000 0.541 131 S N 0.325 116.024 115.700 -0.001 0.000 2.378 131 S HA -0.202 4.268 4.470 -0.000 0.000 0.229 131 S C 2.344 176.957 174.600 0.023 0.000 1.052 131 S CA 1.508 59.714 58.200 0.010 0.000 1.084 131 S CB -0.181 63.015 63.200 -0.008 0.000 0.950 131 S HN 0.193 nan 8.310 nan 0.000 0.440 132 L N 1.325 122.558 121.223 0.017 0.000 2.093 132 L HA 0.122 4.462 4.340 -0.000 0.000 0.208 132 L C 2.750 179.641 176.870 0.036 0.000 1.085 132 L CA 1.695 56.550 54.840 0.026 0.000 0.755 132 L CB -1.150 40.919 42.059 0.018 0.000 0.904 132 L HN 0.414 nan 8.230 nan 0.000 0.435 133 A N -0.751 122.091 122.820 0.037 0.000 1.898 133 A HA -0.102 4.218 4.320 -0.000 0.000 0.216 133 A C 2.488 180.107 177.584 0.058 0.000 1.181 133 A CA 1.627 53.693 52.037 0.049 0.000 0.620 133 A CB -0.865 18.166 19.000 0.052 0.000 0.819 133 A HN 0.369 nan 8.150 nan 0.000 0.442 134 A N -1.024 121.829 122.820 0.055 0.000 1.898 134 A HA -0.099 4.221 4.320 -0.000 0.000 0.216 134 A C 2.163 179.797 177.584 0.084 0.000 1.181 134 A CA 2.198 54.277 52.037 0.069 0.000 0.620 134 A CB -0.479 18.558 19.000 0.061 0.000 0.819 134 A HN 0.532 nan 8.150 nan 0.000 0.442 135 M N 0.294 119.942 119.600 0.080 0.000 2.229 135 M HA 0.040 4.520 4.480 -0.000 0.000 0.264 135 M C 2.025 178.375 176.300 0.084 0.000 1.063 135 M CA 1.376 56.737 55.300 0.101 0.000 1.114 135 M CB -0.666 31.983 32.600 0.082 0.000 1.387 135 M HN 0.372 nan 8.290 nan 0.000 0.420 136 A N -1.062 121.792 122.820 0.057 0.000 1.933 136 A HA -0.076 4.244 4.320 -0.000 0.000 0.218 136 A C 2.154 179.739 177.584 0.002 0.000 1.175 136 A CA 1.885 53.941 52.037 0.032 0.000 0.628 136 A CB -1.076 17.942 19.000 0.031 0.000 0.814 136 A HN 0.366 nan 8.150 nan 0.000 0.444 137 V N 0.112 120.044 119.914 0.030 0.000 2.323 137 V HA -0.211 3.909 4.120 -0.000 0.000 0.244 137 V C 2.541 178.638 176.094 0.004 0.000 1.041 137 V CA 1.787 64.100 62.300 0.021 0.000 1.025 137 V CB -0.750 31.143 31.823 0.116 0.000 0.656 137 V HN 0.572 nan 8.190 nan 0.000 0.451 138 L N -0.335 120.929 121.223 0.068 0.000 2.079 138 L HA -0.157 4.183 4.340 -0.000 0.000 0.210 138 L C 2.576 179.410 176.870 -0.060 0.000 1.081 138 L CA 1.383 56.257 54.840 0.056 0.000 0.752 138 L CB -0.648 41.518 42.059 0.178 0.000 0.896 138 L HN 0.332 nan 8.230 nan 0.000 0.433 139 E N -0.425 119.781 120.200 0.010 0.000 2.418 139 E HA -0.071 4.279 4.350 -0.000 0.000 0.197 139 E C 2.139 178.707 176.600 -0.053 0.000 1.026 139 E CA 0.601 57.010 56.400 0.015 0.000 0.862 139 E CB 0.209 29.957 29.700 0.080 0.000 0.799 139 E HN 0.360 nan 8.360 nan 0.000 0.518 140 S N -0.548 115.053 115.700 -0.165 0.000 2.492 140 S HA 0.030 4.500 4.470 -0.000 0.000 0.218 140 S C 1.108 175.457 174.600 -0.419 0.000 1.016 140 S CA 0.118 58.113 58.200 -0.340 0.000 0.916 140 S CB 0.268 63.137 63.200 -0.553 0.000 0.791 140 S HN 0.312 nan 8.310 nan 0.000 0.513 141 H N -2.441 116.645 119.070 0.027 0.000 3.457 141 H HA 0.207 4.763 4.556 -0.000 0.000 0.255 141 H C -0.034 175.290 175.328 -0.007 0.000 1.082 141 H CA -0.763 55.290 56.048 0.008 0.000 1.189 141 H CB -0.216 29.553 29.762 0.012 0.000 1.511 141 H HN 0.354 nan 8.280 nan 0.000 0.527 142 W N 4.542 125.768 121.300 -0.125 0.000 2.148 142 W HA 0.263 4.923 4.660 -0.000 0.000 0.347 142 W C 0.099 176.519 176.519 -0.165 0.000 1.288 142 W CA 0.476 57.686 57.345 -0.225 0.000 1.252 142 W CB 0.564 29.654 29.460 -0.617 0.000 1.156 142 W HN 0.048 nan 8.180 nan 0.000 0.580 143 K N 3.430 123.117 120.400 -1.188 0.000 2.568 143 K HA 0.323 4.643 4.320 -0.000 0.000 0.273 143 K C -1.402 174.162 176.600 -1.726 0.000 0.951 143 K CA -1.118 54.509 56.287 -1.100 0.000 0.854 143 K CB 1.426 33.630 32.500 -0.494 0.000 1.424 143 K HN 0.552 nan 8.250 nan 0.000 0.427 144 Q N 0.994 120.076 119.800 -1.197 0.000 2.373 144 Q HA 0.069 4.409 4.340 -0.000 0.000 0.255 144 Q C -0.815 174.922 176.000 -0.439 0.000 0.980 144 Q CA 0.682 56.017 55.803 -0.781 0.000 0.882 144 Q CB 0.456 28.965 28.738 -0.381 0.000 1.249 144 Q HN 0.646 nan 8.270 nan 0.000 0.438 145 D N 1.810 122.050 120.400 -0.266 0.000 2.778 145 D HA -0.187 4.453 4.640 -0.000 0.000 0.246 145 D C -1.102 175.122 176.300 -0.127 0.000 1.107 145 D CA 0.635 54.555 54.000 -0.132 0.000 0.732 145 D CB -1.101 39.633 40.800 -0.110 0.000 1.055 145 D HN 0.424 nan 8.370 nan 0.000 0.429 146 L N 0.305 121.467 121.223 -0.102 0.000 2.421 146 L HA 0.370 4.710 4.340 -0.000 0.000 0.263 146 L C 1.648 178.532 176.870 0.023 0.000 1.122 146 L CA -0.283 54.509 54.840 -0.081 0.000 0.804 146 L CB 1.010 43.021 42.059 -0.079 0.000 1.150 146 L HN 0.138 nan 8.230 nan 0.000 0.457 147 T N -2.479 112.045 114.554 -0.051 0.000 2.918 147 T HA 0.184 4.534 4.350 -0.000 0.000 0.283 147 T C 0.891 175.419 174.700 -0.287 0.000 1.001 147 T CA -0.800 61.255 62.100 -0.076 0.000 1.041 147 T CB 1.448 70.264 68.868 -0.087 0.000 1.028 147 T HN 0.683 nan 8.240 nan 0.000 0.511 148 K N 0.702 120.794 120.400 -0.514 0.000 2.077 148 K HA -0.284 4.036 4.320 -0.000 0.000 0.213 148 K C 1.756 178.018 176.600 -0.563 0.000 1.051 148 K CA 2.252 57.914 56.287 -1.043 0.000 0.929 148 K CB -0.229 31.856 32.500 -0.693 0.000 0.715 148 K HN 0.711 nan 8.250 nan 0.000 0.451 149 E N 0.674 120.689 120.200 -0.309 0.000 2.077 149 E HA -0.153 4.197 4.350 -0.000 0.000 0.193 149 E C 1.891 178.396 176.600 -0.157 0.000 0.989 149 E CA 1.653 57.938 56.400 -0.191 0.000 0.800 149 E CB -0.007 29.622 29.700 -0.119 0.000 0.746 149 E HN 0.441 nan 8.360 nan 0.000 0.452 150 E N 0.270 120.379 120.200 -0.152 0.000 2.077 150 E HA -0.177 4.173 4.350 -0.000 0.000 0.193 150 E C 2.073 178.616 176.600 -0.094 0.000 0.989 150 E CA 0.940 57.274 56.400 -0.110 0.000 0.800 150 E CB -0.191 29.445 29.700 -0.107 0.000 0.746 150 E HN 0.271 nan 8.360 nan 0.000 0.452 151 A N 1.725 124.463 122.820 -0.136 0.000 1.883 151 A HA -0.198 4.122 4.320 -0.000 0.000 0.217 151 A C 2.174 179.714 177.584 -0.074 0.000 1.186 151 A CA 1.223 53.223 52.037 -0.062 0.000 0.624 151 A CB -0.536 18.412 19.000 -0.087 0.000 0.822 151 A HN 0.126 nan 8.150 nan 0.000 0.444 152 I N -0.289 120.178 120.570 -0.171 0.000 2.264 152 I HA -0.211 3.959 4.170 -0.000 0.000 0.248 152 I C 2.395 178.465 176.117 -0.078 0.000 1.111 152 I CA 1.524 62.715 61.300 -0.182 0.000 1.382 152 I CB -1.114 36.732 38.000 -0.256 0.000 1.060 152 I HN 0.287 nan 8.210 nan 0.000 0.418 153 K N 0.797 121.176 120.400 -0.035 0.000 2.001 153 K HA -0.145 4.175 4.320 -0.000 0.000 0.208 153 K C 2.162 178.783 176.600 0.034 0.000 1.048 153 K CA 1.034 57.332 56.287 0.018 0.000 0.932 153 K CB -0.662 31.832 32.500 -0.009 0.000 0.715 153 K HN 0.152 nan 8.250 nan 0.000 0.437 154 L N 1.202 122.444 121.223 0.032 0.000 2.012 154 L HA -0.146 4.194 4.340 -0.000 0.000 0.210 154 L C 2.220 179.151 176.870 0.102 0.000 1.073 154 L CA 2.304 57.194 54.840 0.084 0.000 0.748 154 L CB -0.952 41.174 42.059 0.112 0.000 0.891 154 L HN 0.178 nan 8.230 nan 0.000 0.431 155 A N -1.845 121.024 122.820 0.081 0.000 1.902 155 A HA -0.217 4.103 4.320 -0.000 0.000 0.217 155 A C 2.526 180.146 177.584 0.060 0.000 1.181 155 A CA 1.942 54.024 52.037 0.075 0.000 0.623 155 A CB -1.133 17.895 19.000 0.046 0.000 0.818 155 A HN 0.525 nan 8.150 nan 0.000 0.443 156 S N -0.436 115.295 115.700 0.053 0.000 2.368 156 S HA -0.169 4.301 4.470 -0.000 0.000 0.225 156 S C 1.645 176.302 174.600 0.096 0.000 1.030 156 S CA 1.631 59.885 58.200 0.090 0.000 0.999 156 S CB -0.483 62.822 63.200 0.175 0.000 0.844 156 S HN 0.566 nan 8.310 nan 0.000 0.459 157 D N 1.252 121.712 120.400 0.102 0.000 2.144 157 D HA 0.042 4.682 4.640 -0.000 0.000 0.200 157 D C 2.135 178.505 176.300 0.117 0.000 0.978 157 D CA 1.144 55.215 54.000 0.118 0.000 0.833 157 D CB -0.539 40.335 40.800 0.124 0.000 0.961 157 D HN 0.460 nan 8.370 nan 0.000 0.470 158 A N 0.522 123.406 122.820 0.107 0.000 1.902 158 A HA -0.148 4.172 4.320 -0.000 0.000 0.217 158 A C 2.131 179.749 177.584 0.058 0.000 1.181 158 A CA 0.955 53.049 52.037 0.095 0.000 0.623 158 A CB -0.562 18.500 19.000 0.103 0.000 0.818 158 A HN 0.118 nan 8.150 nan 0.000 0.443 159 I N 0.203 120.795 120.570 0.036 0.000 2.394 159 I HA -0.241 3.929 4.170 -0.000 0.000 0.251 159 I C 2.615 178.688 176.117 -0.073 0.000 1.136 159 I CA 1.303 62.596 61.300 -0.011 0.000 1.425 159 I CB -0.540 37.452 38.000 -0.014 0.000 1.079 159 I HN 0.395 nan 8.210 nan 0.000 0.425 160 Q N -0.046 119.723 119.800 -0.052 0.000 2.084 160 Q HA -0.181 4.159 4.340 -0.000 0.000 0.202 160 Q C 2.453 178.410 176.000 -0.072 0.000 0.978 160 Q CA 1.687 57.401 55.803 -0.148 0.000 0.844 160 Q CB -0.369 28.415 28.738 0.076 0.000 0.898 160 Q HN 0.580 nan 8.270 nan 0.000 0.426 161 A N 0.976 123.845 122.820 0.082 0.000 1.948 161 A HA -0.167 4.153 4.320 -0.000 0.000 0.220 161 A C 2.243 179.868 177.584 0.070 0.000 1.177 161 A CA 1.848 53.966 52.037 0.134 0.000 0.636 161 A CB -1.090 17.979 19.000 0.114 0.000 0.815 161 A HN 0.497 nan 8.150 nan 0.000 0.449 162 G N -0.379 108.420 108.800 -0.002 0.000 2.394 162 G HA2 -0.090 3.870 3.960 -0.000 0.000 0.215 162 G HA3 -0.090 3.870 3.960 -0.000 0.000 0.215 162 G C 1.528 176.378 174.900 -0.084 0.000 1.165 162 G CA 0.915 46.000 45.100 -0.024 0.000 0.784 162 G HN 0.465 nan 8.290 nan 0.000 0.535 163 I N -0.653 119.779 120.570 -0.230 0.000 2.163 163 I HA -0.196 3.974 4.170 -0.000 0.000 0.243 163 I C 2.597 178.534 176.117 -0.300 0.000 1.085 163 I CA 1.228 62.289 61.300 -0.398 0.000 1.347 163 I CB -0.215 37.325 38.000 -0.766 0.000 1.044 163 I HN 0.328 nan 8.210 nan 0.000 0.408 164 W N 0.713 122.027 121.300 0.022 0.000 2.443 164 W HA -0.079 4.581 4.660 -0.000 0.000 0.296 164 W C 2.170 178.700 176.519 0.017 0.000 1.202 164 W CA 0.387 57.743 57.345 0.019 0.000 1.312 164 W CB -0.411 29.061 29.460 0.020 0.000 1.120 164 W HN 0.073 nan 8.180 nan 0.000 0.536 165 N N -0.809 118.029 118.700 0.231 0.000 2.373 165 N HA -0.030 4.710 4.740 -0.000 0.000 0.181 165 N C -0.504 175.055 175.510 0.081 0.000 1.082 165 N CA 0.348 53.483 53.050 0.141 0.000 0.885 165 N CB 0.154 38.714 38.487 0.121 0.000 0.977 165 N HN -0.095 nan 8.380 nan 0.000 0.462 166 D N -0.050 120.383 120.400 0.054 0.000 2.308 166 D HA 0.215 4.855 4.640 -0.000 0.000 0.242 166 D C 0.707 177.019 176.300 0.019 0.000 1.059 166 D CA -0.430 53.586 54.000 0.026 0.000 0.830 166 D CB 1.210 42.014 40.800 0.006 0.000 1.161 166 D HN -0.102 nan 8.370 nan 0.000 0.494 167 L N 2.793 124.029 121.223 0.020 0.000 2.275 167 L HA 0.110 4.450 4.340 -0.000 0.000 0.215 167 L C 2.079 178.952 176.870 0.004 0.000 1.119 167 L CA 0.898 55.748 54.840 0.018 0.000 0.790 167 L CB -0.095 41.975 42.059 0.019 0.000 0.919 167 L HN 0.566 nan 8.230 nan 0.000 0.443 168 G N -1.150 107.648 108.800 -0.003 0.000 2.920 168 G HA2 0.060 4.019 3.960 -0.000 0.000 0.208 168 G HA3 0.060 4.019 3.960 -0.000 0.000 0.208 168 G C 0.378 175.267 174.900 -0.018 0.000 1.159 168 G CA 0.070 45.164 45.100 -0.010 0.000 0.784 168 G HN 0.270 nan 8.290 nan 0.000 0.535 169 S N -1.736 113.948 115.700 -0.026 0.000 2.595 169 S HA 0.873 5.343 4.470 -0.000 0.000 0.281 169 S C 0.016 174.570 174.600 -0.077 0.000 1.117 169 S CA -0.071 58.099 58.200 -0.050 0.000 0.873 169 S CB 2.431 65.595 63.200 -0.059 0.000 1.108 169 S HN 0.768 nan 8.310 nan 0.000 0.477 170 G N -0.135 108.599 108.800 -0.111 0.000 2.325 170 G HA2 0.546 4.506 3.960 -0.000 0.000 0.295 170 G HA3 0.546 4.506 3.960 -0.000 0.000 0.295 170 G C -0.350 174.458 174.900 -0.153 0.000 1.274 170 G CA 0.307 45.310 45.100 -0.161 0.000 0.857 170 G HN 1.185 nan 8.290 nan 0.000 0.499 171 S N -1.023 114.588 115.700 -0.149 0.000 4.142 171 S HA -0.238 4.232 4.470 -0.000 0.000 0.624 171 S C 0.638 175.165 174.600 -0.122 0.000 1.892 171 S CA 1.626 59.767 58.200 -0.099 0.000 4.236 171 S CB -1.534 61.636 63.200 -0.050 0.000 0.204 171 S HN 1.220 nan 8.310 nan 0.000 0.486 172 N N 0.376 119.029 118.700 -0.078 0.000 2.563 172 N HA 0.659 5.399 4.740 -0.000 0.000 0.288 172 N C -1.341 174.136 175.510 -0.055 0.000 1.246 172 N CA -0.739 52.273 53.050 -0.062 0.000 0.946 172 N CB 0.992 39.462 38.487 -0.029 0.000 1.213 172 N HN 0.345 nan 8.380 nan 0.000 0.578 173 V N 0.718 120.622 119.914 -0.018 0.000 2.409 173 V HA 0.332 4.452 4.120 -0.000 0.000 0.291 173 V C -1.021 175.105 176.094 0.053 0.000 1.020 173 V CA -0.691 61.620 62.300 0.019 0.000 0.848 173 V CB 1.345 33.207 31.823 0.065 0.000 0.990 173 V HN 0.587 nan 8.190 nan 0.000 0.430 174 D N 3.076 123.494 120.400 0.030 0.000 2.192 174 D HA 0.709 5.349 4.640 -0.000 0.000 0.246 174 D C -0.534 175.763 176.300 -0.005 0.000 1.042 174 D CA -0.056 53.952 54.000 0.012 0.000 0.847 174 D CB 2.375 43.209 40.800 0.056 0.000 1.186 174 D HN 0.276 nan 8.370 nan 0.000 0.461 175 V N 0.901 120.767 119.914 -0.080 0.000 3.040 175 V HA 0.558 4.678 4.120 -0.000 0.000 0.312 175 V C -0.720 175.293 176.094 -0.135 0.000 1.115 175 V CA -0.756 61.459 62.300 -0.143 0.000 0.998 175 V CB 2.594 34.199 31.823 -0.364 0.000 1.042 175 V HN 0.746 nan 8.190 nan 0.000 0.433 176 C N 3.336 122.556 119.300 -0.135 0.000 2.607 176 C HA 0.736 5.196 4.460 -0.000 0.000 0.350 176 C C -0.872 174.008 174.990 -0.183 0.000 1.101 176 C CA -0.255 58.627 59.018 -0.226 0.000 1.282 176 C CB 0.510 28.023 27.740 -0.378 0.000 1.825 176 C HN 0.705 nan 8.230 nan 0.000 0.460 177 V N 7.438 127.248 119.914 -0.173 0.000 2.394 177 V HA 0.550 4.670 4.120 -0.000 0.000 0.282 177 V C 0.028 176.110 176.094 -0.019 0.000 1.031 177 V CA -0.218 62.053 62.300 -0.047 0.000 0.881 177 V CB 1.528 33.319 31.823 -0.054 0.000 0.982 177 V HN 0.898 nan 8.190 nan 0.000 0.451 178 M N 4.251 123.897 119.600 0.076 0.000 2.046 178 M HA 0.439 4.919 4.480 -0.000 0.000 0.309 178 M C -0.430 175.923 176.300 0.088 0.000 0.935 178 M CA -0.029 55.307 55.300 0.061 0.000 0.915 178 M CB 1.605 34.240 32.600 0.059 0.000 1.474 178 M HN 0.682 nan 8.290 nan 0.000 0.415 179 E N 2.442 122.706 120.200 0.107 0.000 2.166 179 E HA 0.348 4.698 4.350 -0.000 0.000 0.275 179 E C 0.638 177.257 176.600 0.031 0.000 0.941 179 E CA -0.341 56.122 56.400 0.105 0.000 0.784 179 E CB 1.289 31.101 29.700 0.187 0.000 1.115 179 E HN 0.719 nan 8.360 nan 0.000 0.399 180 I N 3.012 123.566 120.570 -0.026 0.000 2.182 180 I HA -0.322 3.848 4.170 -0.000 0.000 0.248 180 I C 1.704 177.830 176.117 0.015 0.000 1.073 180 I CA 1.943 63.231 61.300 -0.020 0.000 1.335 180 I CB -0.105 37.866 38.000 -0.048 0.000 1.031 180 I HN 0.715 nan 8.210 nan 0.000 0.420 181 G N 0.027 108.843 108.800 0.028 0.000 3.020 181 G HA2 0.103 4.063 3.960 -0.000 0.000 0.217 181 G HA3 0.103 4.063 3.960 -0.000 0.000 0.217 181 G C 0.673 175.597 174.900 0.040 0.000 1.144 181 G CA -0.172 44.948 45.100 0.033 0.000 0.760 181 G HN 0.252 nan 8.290 nan 0.000 0.548 182 K N 0.168 120.597 120.400 0.048 0.000 2.312 182 K HA 0.414 4.734 4.320 -0.000 0.000 0.236 182 K C -1.178 175.456 176.600 0.057 0.000 1.079 182 K CA -1.010 55.307 56.287 0.049 0.000 0.900 182 K CB 0.889 33.418 32.500 0.047 0.000 1.297 182 K HN -0.185 nan 8.250 nan 0.000 0.498 183 D N 0.632 121.066 120.400 0.057 0.000 2.357 183 D HA 0.201 4.840 4.640 -0.000 0.000 0.242 183 D C -0.423 175.914 176.300 0.062 0.000 1.153 183 D CA 0.005 54.047 54.000 0.071 0.000 0.918 183 D CB 0.895 41.736 40.800 0.069 0.000 1.181 183 D HN 0.548 nan 8.370 nan 0.000 0.435 184 A N 1.393 124.261 122.820 0.080 0.000 2.401 184 A HA 0.339 4.659 4.320 -0.000 0.000 0.259 184 A C 0.068 177.617 177.584 -0.058 0.000 1.103 184 A CA -0.402 51.637 52.037 0.003 0.000 0.789 184 A CB 0.019 19.038 19.000 0.032 0.000 1.035 184 A HN 0.558 nan 8.150 nan 0.000 0.491 185 E N 1.994 122.123 120.200 -0.118 0.000 2.145 185 E HA 0.382 4.732 4.350 -0.000 0.000 0.262 185 E C -1.448 175.046 176.600 -0.177 0.000 0.883 185 E CA -0.634 55.706 56.400 -0.101 0.000 0.748 185 E CB 1.065 30.731 29.700 -0.056 0.000 1.140 185 E HN 0.535 nan 8.360 nan 0.000 0.417 186 Y N 5.300 125.394 120.300 -0.343 0.000 2.404 186 Y HA 0.317 4.867 4.550 -0.000 0.000 0.344 186 Y C -1.135 174.660 175.900 -0.176 0.000 0.995 186 Y CA -0.804 57.056 58.100 -0.401 0.000 1.201 186 Y CB 0.320 38.524 38.460 -0.426 0.000 1.151 186 Y HN 0.595 nan 8.280 nan 0.000 0.517 190 N N 2.864 121.510 118.700 -0.090 0.000 2.705 190 N HA -0.273 4.467 4.740 -0.000 0.000 0.255 190 N C 0.035 175.542 175.510 -0.004 0.000 1.008 190 N CA 1.263 54.294 53.050 -0.031 0.000 0.742 190 N CB -1.334 37.132 38.487 -0.035 0.000 0.906 190 N HN 0.683 nan 8.380 nan 0.000 0.541 191 Y N -0.276 119.959 120.300 -0.108 0.000 2.403 191 Y HA 0.052 4.602 4.550 -0.000 0.000 0.291 191 Y C 0.530 176.395 175.900 -0.058 0.000 1.143 191 Y CA 1.144 59.190 58.100 -0.090 0.000 1.257 191 Y CB 0.357 38.762 38.460 -0.092 0.000 0.984 191 Y HN 0.350 nan 8.280 nan 0.000 0.550 192 L N 0.320 121.501 121.223 -0.070 0.000 2.455 192 L HA 0.342 4.682 4.340 -0.000 0.000 0.264 192 L C -0.794 176.042 176.870 -0.055 0.000 0.968 192 L CA -0.560 54.209 54.840 -0.119 0.000 0.827 192 L CB 2.399 44.429 42.059 -0.048 0.000 1.317 192 L HN 0.018 nan 8.230 nan 0.000 0.407 193 T N -1.812 112.713 114.554 -0.049 0.000 3.418 193 T HA 0.311 4.661 4.350 -0.000 0.000 0.315 193 T C -2.037 172.672 174.700 0.016 0.000 1.447 193 T CA -0.908 61.180 62.100 -0.020 0.000 1.641 193 T CB 0.658 69.512 68.868 -0.022 0.000 0.904 193 T HN 0.428 nan 8.240 nan 0.000 0.640 194 P HA 0.287 nan 4.420 nan 0.000 0.257 194 P C -0.386 177.041 177.300 0.211 0.000 1.325 194 P CA -0.210 62.984 63.100 0.158 0.000 0.850 194 P CB 0.207 32.081 31.700 0.291 0.000 1.324 195 N N 0.336 119.104 118.700 0.112 0.000 2.679 195 N HA 0.140 4.880 4.740 -0.000 0.000 0.302 195 N C -0.670 174.880 175.510 0.068 0.000 1.941 195 N CA -0.187 52.932 53.050 0.116 0.000 0.875 195 N CB 1.579 40.109 38.487 0.071 0.000 1.278 195 N HN -0.089 nan 8.380 nan 0.000 0.490 196 V N 1.101 121.050 119.914 0.060 0.000 2.555 196 V HA 0.184 4.304 4.120 -0.000 0.000 0.286 196 V C 1.202 177.321 176.094 0.042 0.000 1.044 196 V CA -0.555 61.769 62.300 0.039 0.000 1.026 196 V CB 1.265 33.105 31.823 0.029 0.000 0.981 196 V HN 0.255 nan 8.190 nan 0.000 0.480 197 R N 4.393 124.915 120.500 0.035 0.000 2.489 197 R HA 0.092 4.432 4.340 -0.000 0.000 0.287 197 R C 0.517 176.835 176.300 0.031 0.000 1.053 197 R CA -0.277 55.844 56.100 0.035 0.000 1.036 197 R CB 0.516 30.835 30.300 0.032 0.000 0.966 197 R HN 0.954 nan 8.270 nan 0.000 0.432 198 E N 2.806 123.024 120.200 0.030 0.000 2.408 198 E HA -0.042 4.307 4.350 -0.000 0.000 0.259 198 E C -0.605 176.010 176.600 0.025 0.000 1.110 198 E CA -0.496 55.919 56.400 0.025 0.000 0.929 198 E CB 0.598 30.311 29.700 0.022 0.000 0.971 198 E HN 0.563 nan 8.360 nan 0.000 0.438 199 E N 1.654 121.865 120.200 0.019 0.000 2.465 199 E HA -0.053 4.297 4.350 -0.000 0.000 0.260 199 E C -0.442 176.173 176.600 0.024 0.000 0.980 199 E CA -0.139 56.272 56.400 0.018 0.000 0.927 199 E CB 0.625 30.330 29.700 0.009 0.000 0.934 199 E HN 0.281 nan 8.360 nan 0.000 0.459 200 K N 3.245 123.666 120.400 0.035 0.000 2.319 200 K HA -0.078 4.242 4.320 -0.000 0.000 0.265 200 K C 0.768 177.388 176.600 0.032 0.000 1.000 200 K CA -0.069 56.252 56.287 0.056 0.000 0.943 200 K CB 0.596 33.158 32.500 0.104 0.000 0.950 200 K HN 0.525 nan 8.250 nan 0.000 0.485 201 Q N 1.303 121.129 119.800 0.043 0.000 2.297 201 Q HA -0.052 4.288 4.340 -0.000 0.000 0.204 201 Q C -0.109 175.866 176.000 -0.041 0.000 0.962 201 Q CA 1.523 57.332 55.803 0.011 0.000 0.879 201 Q CB 0.265 29.022 28.738 0.032 0.000 0.947 201 Q HN 0.387 nan 8.270 nan 0.000 0.462 202 K N -1.766 118.586 120.400 -0.081 0.000 2.548 202 K HA 0.450 4.770 4.320 -0.000 0.000 0.282 202 K C -1.601 174.748 176.600 -0.418 0.000 1.006 202 K CA -0.630 55.486 56.287 -0.286 0.000 0.892 202 K CB 1.833 34.081 32.500 -0.421 0.000 1.499 202 K HN -0.095 nan 8.250 nan 0.000 0.433 203 S N 0.951 116.346 115.700 -0.508 0.000 2.454 203 S HA 0.414 4.884 4.470 -0.000 0.000 0.306 203 S C -0.757 173.445 174.600 -0.662 0.000 1.100 203 S CA -0.481 57.479 58.200 -0.400 0.000 1.087 203 S CB 0.435 63.509 63.200 -0.210 0.000 1.019 203 S HN 0.550 nan 8.310 nan 0.000 0.480 204 Y N 2.553 122.742 120.300 -0.185 0.000 2.571 204 Y HA 0.356 4.906 4.550 -0.000 0.000 0.275 204 Y C 1.027 176.611 175.900 -0.526 0.000 1.179 204 Y CA -0.390 57.489 58.100 -0.368 0.000 1.242 204 Y CB 0.084 38.360 38.460 -0.307 0.000 1.126 204 Y HN 0.538 nan 8.280 nan 0.000 0.524 205 K N 1.335 121.602 120.400 -0.222 0.000 2.453 205 K HA 0.041 4.361 4.320 -0.000 0.000 0.280 205 K C -0.896 175.600 176.600 -0.174 0.000 1.045 205 K CA 0.064 56.284 56.287 -0.112 0.000 1.059 205 K CB 0.068 32.535 32.500 -0.055 0.000 0.901 205 K HN 0.033 nan 8.250 nan 0.000 0.475 206 F N 5.701 125.677 119.950 0.043 0.000 2.375 206 F HA 0.255 4.782 4.527 -0.000 0.000 0.333 206 F C -1.268 174.544 175.800 0.020 0.000 1.104 206 F CA -1.953 56.069 58.000 0.036 0.000 1.149 206 F CB 0.417 39.441 39.000 0.040 0.000 1.190 206 F HN 0.509 nan 8.300 nan 0.000 0.533 207 P HA 0.148 nan 4.420 nan 0.000 0.271 207 P C -0.705 176.666 177.300 0.118 0.000 1.220 207 P CA -0.348 62.823 63.100 0.119 0.000 0.768 207 P CB 0.576 32.330 31.700 0.089 0.000 0.848 208 R N 1.511 122.060 120.500 0.081 0.000 2.640 208 R HA 0.281 4.621 4.340 -0.000 0.000 0.270 208 R C 1.410 177.735 176.300 0.043 0.000 1.024 208 R CA 1.037 57.172 56.100 0.059 0.000 1.085 208 R CB -0.388 29.938 30.300 0.043 0.000 0.963 208 R HN 0.880 nan 8.270 nan 0.000 0.426 209 G N 1.301 110.117 108.800 0.027 0.000 2.213 209 G HA2 -0.297 3.663 3.960 -0.000 0.000 0.226 209 G HA3 -0.297 3.663 3.960 -0.000 0.000 0.226 209 G C 0.997 175.901 174.900 0.007 0.000 0.992 209 G CA 0.327 45.436 45.100 0.014 0.000 0.632 209 G HN 0.596 nan 8.290 nan 0.000 0.511 210 T N 1.298 115.860 114.554 0.014 0.000 2.759 210 T HA 0.024 4.374 4.350 -0.000 0.000 0.269 210 T C 1.376 176.038 174.700 -0.062 0.000 1.042 210 T CA 1.862 63.959 62.100 -0.005 0.000 1.140 210 T CB -0.201 68.672 68.868 0.008 0.000 0.864 210 T HN 0.528 nan 8.240 nan 0.000 0.455 211 T N 2.560 117.062 114.554 -0.086 0.000 2.749 211 T HA 0.589 4.939 4.350 -0.000 0.000 0.295 211 T C 0.024 174.692 174.700 -0.053 0.000 0.936 211 T CA -0.672 61.371 62.100 -0.095 0.000 1.060 211 T CB 1.114 69.913 68.868 -0.115 0.000 0.904 211 T HN 0.295 nan 8.240 nan 0.000 0.500 212 A N 3.774 126.566 122.820 -0.046 0.000 2.454 212 A HA 0.535 4.855 4.320 -0.000 0.000 0.260 212 A C 0.050 177.617 177.584 -0.028 0.000 1.106 212 A CA -0.430 51.589 52.037 -0.029 0.000 0.780 212 A CB 0.141 19.126 19.000 -0.024 0.000 1.044 212 A HN 0.690 nan 8.150 nan 0.000 0.498 213 V N 4.400 124.302 119.914 -0.020 0.000 2.513 213 V HA 0.250 4.370 4.120 -0.000 0.000 0.299 213 V C 0.917 177.003 176.094 -0.012 0.000 1.035 213 V CA -0.299 61.991 62.300 -0.017 0.000 0.889 213 V CB 1.571 33.386 31.823 -0.014 0.000 0.988 213 V HN 0.932 nan 8.190 nan 0.000 0.440 214 L N 2.671 123.887 121.223 -0.012 0.000 2.298 214 L HA 0.351 4.691 4.340 -0.000 0.000 0.209 214 L C 0.854 177.720 176.870 -0.007 0.000 1.084 214 L CA 0.745 55.579 54.840 -0.009 0.000 0.816 214 L CB 0.161 42.214 42.059 -0.009 0.000 0.967 214 L HN 0.612 nan 8.230 nan 0.000 0.460 215 K N -0.049 120.347 120.400 -0.007 0.000 2.568 215 K HA 0.357 4.677 4.320 -0.000 0.000 0.273 215 K C -1.535 175.062 176.600 -0.005 0.000 0.951 215 K CA -0.562 55.722 56.287 -0.005 0.000 0.854 215 K CB 2.651 35.148 32.500 -0.005 0.000 1.424 215 K HN -0.124 nan 8.250 nan 0.000 0.427 216 E N 1.067 121.265 120.200 -0.004 0.000 2.408 216 E HA 0.623 4.973 4.350 -0.000 0.000 0.275 216 E C -1.907 174.692 176.600 -0.002 0.000 0.935 216 E CA -0.704 55.694 56.400 -0.003 0.000 0.775 216 E CB 1.990 31.688 29.700 -0.002 0.000 1.277 216 E HN 0.731 nan 8.360 nan 0.000 0.455 217 S N 1.272 116.971 115.700 -0.001 0.000 2.633 217 S HA 0.400 4.870 4.470 -0.000 0.000 0.271 217 S C -1.050 173.550 174.600 0.000 0.000 1.112 217 S CA -0.901 57.298 58.200 -0.000 0.000 0.828 217 S CB 0.131 63.331 63.200 -0.001 0.000 1.086 217 S HN 0.451 nan 8.310 nan 0.000 0.461 218 I N 1.407 121.978 120.570 0.001 0.000 2.440 218 I HA 0.520 4.690 4.170 -0.000 0.000 0.294 218 I C -0.528 175.590 176.117 0.001 0.000 0.995 218 I CA -1.011 60.290 61.300 0.001 0.000 1.306 218 I CB 1.592 39.593 38.000 0.002 0.000 1.407 218 I HN 0.495 nan 8.210 nan 0.000 0.501 219 V N 4.598 124.513 119.914 0.002 0.000 2.435 219 V HA 0.214 4.334 4.120 -0.000 0.000 0.290 219 V C -0.048 176.047 176.094 0.002 0.000 1.030 219 V CA -0.752 61.549 62.300 0.002 0.000 0.881 219 V CB 1.646 33.470 31.823 0.002 0.000 0.983 219 V HN 0.687 nan 8.190 nan 0.000 0.445 220 N N 4.234 122.935 118.700 0.002 0.000 2.408 220 N HA 0.272 5.012 4.740 -0.000 0.000 0.257 220 N C 0.463 175.974 175.510 0.002 0.000 1.064 220 N CA -0.266 52.785 53.050 0.002 0.000 0.952 220 N CB 0.740 39.228 38.487 0.001 0.000 1.093 220 N HN 0.500 nan 8.380 nan 0.000 0.490 221 I N 1.492 122.064 120.570 0.002 0.000 2.927 221 I HA 0.078 4.248 4.170 -0.000 0.000 0.268 221 I C 0.524 176.642 176.117 0.002 0.000 1.153 221 I CA 0.140 61.441 61.300 0.003 0.000 1.459 221 I CB -1.048 36.954 38.000 0.003 0.000 1.149 221 I HN 0.459 nan 8.210 nan 0.000 0.443 222 C N 2.380 121.682 119.300 0.002 0.000 2.689 222 C HA 0.187 4.647 4.460 -0.000 0.000 0.409 222 C C 0.797 175.788 174.990 0.002 0.000 1.293 222 C CA -0.734 58.286 59.018 0.002 0.000 2.136 222 C CB -0.072 27.670 27.740 0.003 0.000 2.719 222 C HN 0.525 nan 8.230 nan 0.000 0.644 223 D N 0.000 120.401 120.400 0.002 0.000 6.856 223 D HA 0.000 4.640 4.640 -0.000 0.000 0.175 223 D CA 0.000 54.001 54.000 0.001 0.000 0.868 223 D CB 0.000 40.801 40.800 0.001 0.000 0.688 223 D HN 0.000 nan 8.370 nan 0.000 0.683