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 1yp9_1_A DATA FIRST_RESID 17 DATA SEQUENCE VGGYTcGANT VPYQVSLNXX SGYHFcGGSL INSQWVVSAA HcYKSGIQVR DATA SEQUENCE LXGEDNINVV EGNEQFISAS KSIVHPSYNS NTLNNDIMLI KLKSAASLNS DATA SEQUENCE RVASISLPTX ScASXAGTQc LISGWGNTKS SGTSYPDVLK cLKAPILSDS DATA SEQUENCE ScKSAYPGQI TSNMFcAYLE GKDScQGDSG GPVVcSGKXX XXLQGIVSWG DATA SEQUENCE SXGcQKNKPG VYTKVcNYVS WIKQTIASNX XXXXXXI 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 17 V HA 0.000 nan 4.120 nan 0.000 0.244 17 V C 0.000 176.098 176.094 0.007 0.000 1.182 17 V CA 0.000 62.303 62.300 0.006 0.000 1.235 17 V CB 0.000 31.831 31.823 0.013 0.000 1.184 18 G N 2.423 111.220 108.800 -0.006 0.000 2.143 18 G HA2 -0.021 3.939 3.960 0.000 0.000 0.248 18 G HA3 -0.021 3.939 3.960 0.000 0.000 0.248 18 G C 0.516 175.423 174.900 0.012 0.000 0.991 18 G CA 0.533 45.625 45.100 -0.013 0.000 0.689 18 G HN 1.789 nan 8.290 nan 0.000 0.522 19 G N -0.796 108.011 108.800 0.013 0.000 2.531 19 G HA2 0.854 4.814 3.960 0.000 0.000 0.281 19 G HA3 0.854 4.814 3.960 0.000 0.000 0.281 19 G C -0.332 174.614 174.900 0.077 0.000 1.382 19 G CA -0.402 44.704 45.100 0.011 0.000 1.045 19 G HN 1.295 nan 8.290 nan 0.000 0.533 20 Y N -3.474 116.804 120.300 -0.036 0.000 2.609 20 Y HA 0.666 5.216 4.550 0.000 0.000 0.342 20 Y C -0.014 175.856 175.900 -0.048 0.000 1.058 20 Y CA -1.419 56.659 58.100 -0.037 0.000 1.055 20 Y CB 0.556 38.997 38.460 -0.030 0.000 1.292 20 Y HN 0.418 nan 8.280 nan 0.000 0.476 21 T N 1.708 116.314 114.554 0.087 0.000 2.793 21 T HA 0.022 4.372 4.350 0.000 0.000 0.289 21 T C 0.846 175.560 174.700 0.024 0.000 0.956 21 T CA -0.013 62.088 62.100 0.002 0.000 1.177 21 T CB -0.024 68.868 68.868 0.039 0.000 0.897 21 T HN 0.910 nan 8.240 nan 0.000 0.533 22 c N 2.883 121.397 118.600 -0.143 0.000 2.429 22 c HA 0.311 4.881 4.570 0.000 0.000 0.277 22 c C 1.697 175.799 174.090 0.020 0.000 1.262 22 c CA 0.447 56.716 56.329 -0.100 0.000 1.733 22 c CB -1.641 40.742 42.510 -0.212 0.000 2.010 22 c HN 1.242 nan 8.230 nan 0.000 0.483 23 G N -0.562 108.235 108.800 -0.004 0.000 2.906 23 G HA2 0.398 4.358 3.960 0.000 0.000 0.686 23 G HA3 0.398 4.358 3.960 0.000 0.000 0.686 23 G C -0.470 174.425 174.900 -0.007 0.000 1.170 23 G CA -0.492 44.615 45.100 0.012 0.000 0.775 23 G HN 1.002 nan 8.290 nan 0.000 0.630 24 A N 1.678 124.504 122.820 0.009 0.000 2.548 24 A HA 0.539 4.859 4.320 0.000 0.000 0.247 24 A C 1.374 178.961 177.584 0.005 0.000 1.067 24 A CA 1.198 53.245 52.037 0.016 0.000 0.757 24 A CB -0.494 18.523 19.000 0.029 0.000 0.996 24 A HN 2.178 nan 8.150 nan 0.000 0.504 25 N N 0.345 119.045 118.700 0.000 0.000 2.714 25 N HA -0.235 4.505 4.740 0.000 0.000 0.250 25 N C 0.798 176.286 175.510 -0.037 0.000 1.117 25 N CA 1.195 54.237 53.050 -0.013 0.000 0.719 25 N CB -1.583 36.909 38.487 0.009 0.000 1.081 25 N HN 0.946 nan 8.380 nan 0.000 0.557 26 T N -4.168 110.354 114.554 -0.054 0.000 3.085 26 T HA 0.141 4.491 4.350 0.000 0.000 0.263 26 T C 0.668 175.305 174.700 -0.105 0.000 1.127 26 T CA 0.594 62.666 62.100 -0.048 0.000 1.103 26 T CB 0.389 69.245 68.868 -0.021 0.000 0.921 26 T HN 0.076 nan 8.240 nan 0.000 0.510 27 V N 3.317 123.105 119.914 -0.209 0.000 2.271 27 V HA 0.299 4.419 4.120 0.000 0.000 0.259 27 V C -1.812 173.978 176.094 -0.506 0.000 1.030 27 V CA -1.623 60.394 62.300 -0.472 0.000 0.957 27 V CB 1.016 32.524 31.823 -0.526 0.000 1.186 27 V HN 0.185 nan 8.190 nan 0.000 0.471 28 P HA -0.084 nan 4.420 nan 0.000 0.237 28 P C 0.884 178.163 177.300 -0.035 0.000 1.178 28 P CA 0.839 63.880 63.100 -0.100 0.000 0.766 28 P CB -0.011 31.694 31.700 0.008 0.000 0.876 29 Y N -1.478 118.851 120.300 0.048 0.000 2.466 29 Y HA 0.385 4.935 4.550 0.000 0.000 0.272 29 Y C 1.095 177.037 175.900 0.071 0.000 1.169 29 Y CA -1.094 57.040 58.100 0.057 0.000 1.285 29 Y CB -1.150 37.339 38.460 0.048 0.000 1.078 29 Y HN -0.145 nan 8.280 nan 0.000 0.523 30 Q N 1.907 121.596 119.800 -0.184 0.000 2.304 30 Q HA 0.485 4.825 4.340 0.000 0.000 0.260 30 Q C -1.344 174.757 176.000 0.167 0.000 0.965 30 Q CA -0.268 55.525 55.803 -0.018 0.000 0.898 30 Q CB 1.268 29.894 28.738 -0.186 0.000 1.196 30 Q HN 0.231 nan 8.270 nan 0.000 0.402 31 V N 3.399 123.450 119.914 0.229 0.000 2.769 31 V HA 0.575 4.696 4.120 0.000 0.000 0.312 31 V C -0.782 175.449 176.094 0.228 0.000 1.061 31 V CA -0.585 61.835 62.300 0.200 0.000 0.931 31 V CB 2.232 34.120 31.823 0.107 0.000 1.010 31 V HN 0.901 nan 8.190 nan 0.000 0.433 32 S N 5.411 121.133 115.700 0.036 0.000 2.451 32 S HA 0.666 5.136 4.470 0.000 0.000 0.301 32 S C -0.831 173.604 174.600 -0.274 0.000 1.116 32 S CA -0.641 57.483 58.200 -0.126 0.000 1.093 32 S CB 0.715 63.680 63.200 -0.392 0.000 1.017 32 S HN 0.547 nan 8.310 nan 0.000 0.482 33 L N 5.068 126.004 121.223 -0.479 0.000 2.276 33 L HA 0.507 4.847 4.340 0.000 0.000 0.286 33 L C 0.698 177.102 176.870 -0.777 0.000 1.061 33 L CA -0.621 53.825 54.840 -0.657 0.000 0.807 33 L CB 0.725 42.226 42.059 -0.929 0.000 1.177 33 L HN 0.723 nan 8.230 nan 0.000 0.429 38 G N 0.599 109.322 108.800 -0.128 0.000 2.175 38 G HA2 -0.108 3.852 3.960 0.000 0.000 0.244 38 G HA3 -0.108 3.852 3.960 0.000 0.000 0.244 38 G C -0.167 174.859 174.900 0.211 0.000 0.982 38 G CA 0.823 45.954 45.100 0.052 0.000 0.641 38 G HN 2.113 nan 8.290 nan 0.000 0.527 39 Y N -2.917 117.359 120.300 -0.041 0.000 2.702 39 Y HA 0.678 5.228 4.550 0.000 0.000 0.336 39 Y C -0.464 175.435 175.900 -0.001 0.000 1.203 39 Y CA -1.565 56.516 58.100 -0.032 0.000 1.072 39 Y CB 0.107 38.550 38.460 -0.027 0.000 1.327 39 Y HN 0.456 nan 8.280 nan 0.000 0.456 40 H N 2.157 121.188 119.070 -0.064 0.000 2.848 40 H HA 0.353 4.909 4.556 0.000 0.000 0.317 40 H C -0.062 175.246 175.328 -0.033 0.000 1.046 40 H CA 0.425 56.356 56.048 -0.195 0.000 1.470 40 H CB 0.543 30.157 29.762 -0.247 0.000 1.483 40 H HN 0.655 nan 8.280 nan 0.000 0.548 41 F N 1.052 120.586 119.950 -0.694 0.000 2.834 41 F HA 0.435 4.963 4.527 0.000 0.000 0.332 41 F C -0.454 175.080 175.800 -0.443 0.000 1.056 41 F CA -0.682 57.074 58.000 -0.407 0.000 1.178 41 F CB 0.064 38.889 39.000 -0.291 0.000 1.037 41 F HN 0.449 nan 8.300 nan 0.000 0.580 42 c N 0.581 118.446 118.600 -1.225 0.000 3.311 42 c HA 0.774 5.344 4.570 0.000 0.000 0.325 42 c C 0.648 174.463 174.090 -0.459 0.000 1.352 42 c CA -0.538 55.408 56.329 -0.638 0.000 1.308 42 c CB 1.178 43.379 42.510 -0.516 0.000 1.619 42 c HN 0.687 nan 8.230 nan 0.000 0.469 43 G N -0.136 108.614 108.800 -0.083 0.000 2.531 43 G HA2 0.806 4.766 3.960 0.000 0.000 0.313 43 G HA3 0.806 4.766 3.960 0.000 0.000 0.313 43 G C -0.307 174.595 174.900 0.002 0.000 1.238 43 G CA 0.189 45.338 45.100 0.082 0.000 0.994 43 G HN 1.439 nan 8.290 nan 0.000 0.493 44 G N -1.850 106.996 108.800 0.077 0.000 2.576 44 G HA2 0.521 4.481 3.960 0.000 0.000 0.290 44 G HA3 0.521 4.481 3.960 0.000 0.000 0.290 44 G C -1.370 173.613 174.900 0.139 0.000 1.442 44 G CA -0.319 44.825 45.100 0.073 0.000 0.792 44 G HN 0.862 nan 8.290 nan 0.000 0.491 45 S N -0.504 115.284 115.700 0.147 0.000 2.532 45 S HA 0.511 4.981 4.470 0.000 0.000 0.299 45 S C -0.707 173.996 174.600 0.171 0.000 1.105 45 S CA -0.517 57.804 58.200 0.202 0.000 1.018 45 S CB 1.730 65.036 63.200 0.176 0.000 1.021 45 S HN 0.760 nan 8.310 nan 0.000 0.483 46 L N 4.914 126.256 121.223 0.199 0.000 2.361 46 L HA 0.420 4.760 4.340 0.000 0.000 0.278 46 L C 0.564 177.520 176.870 0.143 0.000 1.113 46 L CA 0.385 55.324 54.840 0.165 0.000 0.849 46 L CB 0.061 42.217 42.059 0.162 0.000 1.155 46 L HN 0.823 nan 8.230 nan 0.000 0.452 47 I N 0.826 121.480 120.570 0.141 0.000 4.288 47 I HA 0.450 4.620 4.170 0.000 0.000 0.331 47 I C -0.166 176.015 176.117 0.106 0.000 1.322 47 I CA -0.261 61.101 61.300 0.103 0.000 1.149 47 I CB 0.095 38.149 38.000 0.090 0.000 1.112 47 I HN 0.670 nan 8.210 nan 0.000 0.403 48 N N -0.093 118.696 118.700 0.149 0.000 3.106 48 N HA 0.127 4.867 4.740 0.000 0.000 0.253 48 N C 0.408 176.003 175.510 0.140 0.000 1.506 48 N CA -0.063 53.070 53.050 0.138 0.000 0.876 48 N CB 0.665 39.241 38.487 0.148 0.000 1.452 48 N HN -0.087 nan 8.380 nan 0.000 0.542 49 S N -1.707 114.060 115.700 0.111 0.000 2.500 49 S HA -0.139 4.331 4.470 0.000 0.000 0.239 49 S C 0.853 175.486 174.600 0.054 0.000 0.989 49 S CA 1.241 59.486 58.200 0.076 0.000 0.951 49 S CB -0.399 62.834 63.200 0.056 0.000 0.759 49 S HN 0.667 nan 8.310 nan 0.000 0.523 50 Q N -1.126 118.726 119.800 0.086 0.000 2.127 50 Q HA 0.313 4.653 4.340 0.000 0.000 0.222 50 Q C -1.544 174.290 176.000 -0.277 0.000 0.794 50 Q CA -0.384 55.371 55.803 -0.081 0.000 1.010 50 Q CB 0.762 29.439 28.738 -0.101 0.000 1.170 50 Q HN 0.647 nan 8.270 nan 0.000 0.479 51 W N -0.017 121.291 121.300 0.013 0.000 2.957 51 W HA 0.536 5.196 4.660 0.000 0.000 0.336 51 W C -0.931 175.604 176.519 0.025 0.000 1.087 51 W CA -0.614 56.738 57.345 0.012 0.000 1.235 51 W CB 1.518 30.977 29.460 -0.001 0.000 1.399 51 W HN -0.309 nan 8.180 nan 0.000 0.480 52 V N 3.597 123.658 119.914 0.244 0.000 2.581 52 V HA 0.564 4.684 4.120 0.000 0.000 0.303 52 V C -0.522 175.690 176.094 0.198 0.000 1.041 52 V CA -1.133 61.275 62.300 0.178 0.000 0.907 52 V CB 1.773 33.653 31.823 0.094 0.000 0.994 52 V HN 0.263 nan 8.190 nan 0.000 0.442 53 V N 3.259 123.267 119.914 0.157 0.000 2.435 53 V HA 0.708 4.828 4.120 0.000 0.000 0.290 53 V C 0.143 176.294 176.094 0.095 0.000 1.030 53 V CA 0.258 62.642 62.300 0.139 0.000 0.881 53 V CB 1.686 33.585 31.823 0.128 0.000 0.983 53 V HN 0.996 nan 8.190 nan 0.000 0.445 54 S N 3.036 118.777 115.700 0.069 0.000 2.903 54 S HA 0.895 5.365 4.470 0.000 0.000 0.314 54 S C -0.661 173.919 174.600 -0.034 0.000 1.177 54 S CA 0.092 58.299 58.200 0.011 0.000 0.859 54 S CB 1.767 64.957 63.200 -0.016 0.000 1.265 54 S HN 1.052 nan 8.310 nan 0.000 0.584 55 A N 0.507 123.256 122.820 -0.118 0.000 2.306 55 A HA 0.766 5.086 4.320 0.000 0.000 0.314 55 A C 1.101 178.535 177.584 -0.250 0.000 1.164 55 A CA 0.118 52.032 52.037 -0.203 0.000 0.822 55 A CB 0.581 19.363 19.000 -0.365 0.000 1.130 55 A HN 1.291 nan 8.150 nan 0.000 0.496 56 A N 1.020 123.646 122.820 -0.324 0.000 1.940 56 A HA -0.177 4.143 4.320 0.000 0.000 0.219 56 A C 1.732 179.030 177.584 -0.476 0.000 1.176 56 A CA 1.852 53.571 52.037 -0.529 0.000 0.631 56 A CB -1.025 17.292 19.000 -1.139 0.000 0.814 56 A HN 1.092 nan 8.150 nan 0.000 0.446 57 H N -2.326 116.548 119.070 -0.326 0.000 2.559 57 H HA 0.012 4.568 4.556 0.000 0.000 0.273 57 H C 1.289 176.652 175.328 0.058 0.000 1.000 57 H CA 1.138 57.161 56.048 -0.043 0.000 1.195 57 H CB -0.564 29.249 29.762 0.086 0.000 1.368 57 H HN 0.405 nan 8.280 nan 0.000 0.592 58 c N 0.893 119.373 118.600 -0.199 0.000 2.697 58 c HA 0.070 4.640 4.570 0.000 0.000 0.267 58 c C 0.833 175.008 174.090 0.141 0.000 1.278 58 c CA -0.674 55.661 56.329 0.010 0.000 1.708 58 c CB -2.026 40.440 42.510 -0.073 0.000 1.860 58 c HN 0.566 nan 8.230 nan 0.000 0.589 59 Y N 4.133 124.422 120.300 -0.020 0.000 2.811 59 Y HA 0.259 4.809 4.550 0.000 0.000 0.334 59 Y C 0.541 176.425 175.900 -0.027 0.000 1.247 59 Y CA 0.718 58.814 58.100 -0.007 0.000 1.526 59 Y CB 0.035 38.480 38.460 -0.026 0.000 1.284 59 Y HN 0.504 nan 8.280 nan 0.000 0.586 60 K N 2.096 121.925 120.400 -0.952 0.000 2.658 60 K HA 0.608 4.928 4.320 0.000 0.000 0.293 60 K C -1.379 174.697 176.600 -0.873 0.000 1.026 60 K CA -0.890 54.842 56.287 -0.925 0.000 0.871 60 K CB 0.588 32.735 32.500 -0.587 0.000 1.524 60 K HN 0.473 nan 8.250 nan 0.000 0.400 61 S N -0.587 114.793 115.700 -0.534 0.000 2.645 61 S HA 0.571 5.041 4.470 0.000 0.000 0.266 61 S C 0.788 175.244 174.600 -0.240 0.000 1.258 61 S CA -0.071 57.944 58.200 -0.307 0.000 0.990 61 S CB 0.816 63.922 63.200 -0.156 0.000 0.967 61 S HN 1.428 nan 8.310 nan 0.000 0.556 62 G N 0.193 108.899 108.800 -0.156 0.000 2.225 62 G HA2 -0.221 3.739 3.960 0.000 0.000 0.264 62 G HA3 -0.221 3.739 3.960 0.000 0.000 0.264 62 G C -0.201 174.627 174.900 -0.120 0.000 1.060 62 G CA -0.289 44.735 45.100 -0.126 0.000 0.833 62 G HN 0.655 nan 8.290 nan 0.000 0.498 63 I N 0.494 121.003 120.570 -0.100 0.000 2.352 63 I HA 0.236 4.407 4.170 0.000 0.000 0.290 63 I C 0.736 176.810 176.117 -0.073 0.000 1.036 63 I CA -0.099 61.171 61.300 -0.049 0.000 1.336 63 I CB 1.384 39.376 38.000 -0.013 0.000 1.407 63 I HN 0.269 nan 8.210 nan 0.000 0.497 64 Q N 6.133 125.874 119.800 -0.098 0.000 2.307 64 Q HA 0.419 4.759 4.340 0.000 0.000 0.262 64 Q C -1.350 174.551 176.000 -0.166 0.000 0.961 64 Q CA -0.697 55.028 55.803 -0.131 0.000 0.882 64 Q CB 1.879 30.510 28.738 -0.178 0.000 1.264 64 Q HN 0.472 nan 8.270 nan 0.000 0.446 65 V N 5.219 125.063 119.914 -0.117 0.000 2.432 65 V HA 0.382 4.502 4.120 0.000 0.000 0.275 65 V C -0.119 175.931 176.094 -0.072 0.000 1.043 65 V CA -0.305 61.933 62.300 -0.104 0.000 0.925 65 V CB 1.150 32.939 31.823 -0.056 0.000 0.985 65 V HN 0.726 nan 8.190 nan 0.000 0.466 66 R N 5.228 125.668 120.500 -0.101 0.000 2.337 66 R HA 0.646 4.986 4.340 0.000 0.000 0.319 66 R C -1.199 175.140 176.300 0.065 0.000 0.954 66 R CA -0.599 55.498 56.100 -0.005 0.000 0.840 66 R CB 1.352 31.514 30.300 -0.230 0.000 1.164 66 R HN 0.510 nan 8.270 nan 0.000 0.472 70 E N 0.537 120.837 120.200 0.166 0.000 2.331 70 E HA 0.357 4.707 4.350 0.000 0.000 0.272 70 E C 0.098 176.887 176.600 0.314 0.000 1.036 70 E CA -0.144 56.372 56.400 0.194 0.000 0.864 70 E CB 2.515 32.262 29.700 0.078 0.000 1.035 70 E HN 0.218 nan 8.360 nan 0.000 0.408 71 D N 1.061 121.610 120.400 0.249 0.000 3.137 71 D HA -0.072 4.568 4.640 0.000 0.000 0.236 71 D C -0.019 176.480 176.300 0.331 0.000 1.557 71 D CA -0.062 54.105 54.000 0.279 0.000 1.305 71 D CB 0.211 41.093 40.800 0.136 0.000 1.065 71 D HN 0.235 nan 8.370 nan 0.000 0.290 72 N N 1.300 120.105 118.700 0.176 0.000 2.399 72 N HA 0.054 4.794 4.740 0.000 0.000 0.259 72 N C 1.243 176.778 175.510 0.042 0.000 1.160 72 N CA -0.046 53.082 53.050 0.130 0.000 0.946 72 N CB 0.319 38.855 38.487 0.082 0.000 1.156 72 N HN 0.445 nan 8.380 nan 0.000 0.489 73 I N 0.152 120.679 120.570 -0.071 0.000 3.001 73 I HA -0.008 4.162 4.170 0.000 0.000 0.268 73 I C 0.433 176.476 176.117 -0.124 0.000 1.267 73 I CA 0.676 61.818 61.300 -0.263 0.000 1.472 73 I CB -0.087 37.502 38.000 -0.686 0.000 1.089 73 I HN 0.202 nan 8.210 nan 0.000 0.468 74 N N 0.874 119.548 118.700 -0.043 0.000 2.236 74 N HA 0.253 4.993 4.740 0.000 0.000 0.196 74 N C -0.259 175.261 175.510 0.017 0.000 1.114 74 N CA 0.284 53.327 53.050 -0.012 0.000 0.859 74 N CB 1.789 40.277 38.487 0.003 0.000 0.982 74 N HN 0.193 nan 8.380 nan 0.000 0.493 75 V N 1.053 120.983 119.914 0.027 0.000 2.760 75 V HA 0.300 4.421 4.120 0.000 0.000 0.309 75 V C -0.044 176.075 176.094 0.043 0.000 1.077 75 V CA -0.899 61.422 62.300 0.035 0.000 0.910 75 V CB 2.869 34.711 31.823 0.031 0.000 1.008 75 V HN -0.287 nan 8.190 nan 0.000 0.424 76 V N 4.088 124.023 119.914 0.035 0.000 2.397 76 V HA 0.190 4.310 4.120 0.000 0.000 0.262 76 V C 0.951 177.044 176.094 -0.002 0.000 1.047 76 V CA 0.275 62.581 62.300 0.010 0.000 1.003 76 V CB 0.345 32.157 31.823 -0.019 0.000 1.037 76 V HN 1.040 nan 8.190 nan 0.000 0.480 77 E N 3.498 123.698 120.200 0.001 0.000 2.431 77 E HA 0.427 4.777 4.350 0.000 0.000 0.200 77 E C 0.972 177.566 176.600 -0.010 0.000 0.995 77 E CA 0.453 56.855 56.400 0.003 0.000 0.915 77 E CB 0.857 30.569 29.700 0.020 0.000 0.930 77 E HN 0.914 nan 8.360 nan 0.000 0.496 78 G N 1.395 110.178 108.800 -0.028 0.000 2.617 78 G HA2 -0.157 3.803 3.960 0.000 0.000 0.686 78 G HA3 -0.157 3.803 3.960 0.000 0.000 0.686 78 G C -0.125 174.758 174.900 -0.029 0.000 1.214 78 G CA -0.436 44.642 45.100 -0.037 0.000 0.796 78 G HN 0.051 nan 8.290 nan 0.000 0.654 79 N N -1.529 117.148 118.700 -0.037 0.000 2.980 79 N HA -0.144 4.596 4.740 0.000 0.000 0.219 79 N C 0.466 175.959 175.510 -0.028 0.000 0.883 79 N CA 2.045 55.082 53.050 -0.022 0.000 1.018 79 N CB -0.861 37.628 38.487 0.002 0.000 1.041 79 N HN 0.929 nan 8.380 nan 0.000 0.592 80 E N 1.186 121.346 120.200 -0.068 0.000 2.383 80 E HA 0.298 4.648 4.350 0.000 0.000 0.264 80 E C 0.147 176.661 176.600 -0.143 0.000 1.050 80 E CA 0.487 56.832 56.400 -0.092 0.000 0.896 80 E CB 0.564 30.136 29.700 -0.213 0.000 0.982 80 E HN 0.129 nan 8.360 nan 0.000 0.424 81 Q N 1.760 121.529 119.800 -0.050 0.000 2.290 81 Q HA 0.335 4.675 4.340 0.000 0.000 0.269 81 Q C -1.317 174.796 176.000 0.188 0.000 1.016 81 Q CA -0.601 55.187 55.803 -0.024 0.000 0.754 81 Q CB 1.167 29.913 28.738 0.014 0.000 1.247 81 Q HN 0.362 nan 8.270 nan 0.000 0.451 82 F N 3.488 123.416 119.950 -0.037 0.000 2.385 82 F HA 0.532 5.059 4.527 0.000 0.000 0.360 82 F C 0.089 175.861 175.800 -0.045 0.000 1.122 82 F CA -1.224 56.748 58.000 -0.047 0.000 1.090 82 F CB 0.518 39.489 39.000 -0.049 0.000 1.150 82 F HN 0.332 nan 8.300 nan 0.000 0.472 83 I N 2.068 122.713 120.570 0.127 0.000 2.499 83 I HA 0.262 4.433 4.170 0.000 0.000 0.288 83 I C -0.096 176.015 176.117 -0.009 0.000 1.048 83 I CA -0.585 60.739 61.300 0.039 0.000 1.062 83 I CB 2.094 40.100 38.000 0.011 0.000 1.238 83 I HN 0.325 nan 8.210 nan 0.000 0.426 84 S N 3.700 119.387 115.700 -0.021 0.000 2.576 84 S HA 0.455 4.925 4.470 0.000 0.000 0.276 84 S C 0.352 174.911 174.600 -0.069 0.000 1.339 84 S CA -0.671 57.501 58.200 -0.047 0.000 1.039 84 S CB 1.218 64.394 63.200 -0.041 0.000 0.902 84 S HN 0.695 nan 8.310 nan 0.000 0.516 85 A N 1.986 124.760 122.820 -0.076 0.000 2.450 85 A HA 0.375 4.695 4.320 0.000 0.000 0.255 85 A C 1.288 178.818 177.584 -0.090 0.000 1.096 85 A CA -0.255 51.725 52.037 -0.094 0.000 0.778 85 A CB 0.053 19.009 19.000 -0.074 0.000 1.031 85 A HN 0.910 nan 8.150 nan 0.000 0.494 86 S N 1.756 117.382 115.700 -0.124 0.000 2.439 86 S HA 0.120 4.590 4.470 0.000 0.000 0.224 86 S C 0.530 175.083 174.600 -0.077 0.000 1.029 86 S CA 0.735 58.874 58.200 -0.102 0.000 0.946 86 S CB -0.282 62.841 63.200 -0.128 0.000 0.797 86 S HN 0.836 nan 8.310 nan 0.000 0.504 87 K N -0.127 120.212 120.400 -0.102 0.000 2.551 87 K HA 0.656 4.976 4.320 0.000 0.000 0.269 87 K C -1.747 174.862 176.600 0.014 0.000 0.949 87 K CA -0.765 55.508 56.287 -0.024 0.000 0.849 87 K CB 1.752 34.251 32.500 -0.002 0.000 1.411 87 K HN -0.069 nan 8.250 nan 0.000 0.432 88 S N 1.813 117.585 115.700 0.120 0.000 2.707 88 S HA 0.458 4.928 4.470 0.000 0.000 0.312 88 S C -0.617 174.117 174.600 0.222 0.000 1.116 88 S CA -0.742 57.579 58.200 0.202 0.000 1.078 88 S CB 0.328 63.698 63.200 0.284 0.000 0.997 88 S HN 0.481 nan 8.310 nan 0.000 0.477 89 I N 3.298 124.004 120.570 0.227 0.000 2.371 89 I HA 0.290 4.460 4.170 0.000 0.000 0.282 89 I C -0.324 175.938 176.117 0.243 0.000 1.031 89 I CA -0.758 60.669 61.300 0.211 0.000 1.180 89 I CB 1.188 39.323 38.000 0.226 0.000 1.336 89 I HN 0.258 nan 8.210 nan 0.000 0.467 90 V N 5.472 125.452 119.914 0.110 0.000 2.614 90 V HA 0.006 4.126 4.120 0.000 0.000 0.291 90 V C 0.868 177.050 176.094 0.147 0.000 1.049 90 V CA -0.335 62.001 62.300 0.059 0.000 1.038 90 V CB 0.644 32.399 31.823 -0.113 0.000 0.980 90 V HN 0.598 nan 8.190 nan 0.000 0.481 91 H N 7.036 126.092 119.070 -0.024 0.000 3.125 91 H HA -0.005 4.552 4.556 0.000 0.000 0.310 91 H C -1.661 173.657 175.328 -0.017 0.000 0.980 91 H CA -0.860 55.068 56.048 -0.200 0.000 1.422 91 H CB 1.410 30.873 29.762 -0.498 0.000 1.432 91 H HN 0.427 nan 8.280 nan 0.000 0.577 92 P HA -0.075 nan 4.420 nan 0.000 0.222 92 P C 0.826 178.153 177.300 0.044 0.000 1.147 92 P CA 1.038 64.118 63.100 -0.032 0.000 0.790 92 P CB 0.401 32.069 31.700 -0.053 0.000 0.780 93 S N -2.452 113.333 115.700 0.141 0.000 2.597 93 S HA 0.060 4.530 4.470 0.000 0.000 0.224 93 S C 0.296 175.005 174.600 0.182 0.000 0.955 93 S CA -0.520 57.789 58.200 0.182 0.000 0.933 93 S CB -0.873 62.461 63.200 0.222 0.000 0.788 93 S HN 0.137 nan 8.310 nan 0.000 0.488 94 Y N 3.946 124.295 120.300 0.081 0.000 2.712 94 Y HA 0.162 4.712 4.550 0.000 0.000 0.333 94 Y C 0.153 176.052 175.900 -0.003 0.000 1.225 94 Y CA -0.358 57.750 58.100 0.014 0.000 1.499 94 Y CB 0.186 38.651 38.460 0.010 0.000 1.288 94 Y HN 0.063 nan 8.280 nan 0.000 0.575 95 N N 3.502 121.812 118.700 -0.649 0.000 2.442 95 N HA 0.100 4.840 4.740 0.000 0.000 0.274 95 N C -0.001 174.971 175.510 -0.896 0.000 1.002 95 N CA 0.214 52.884 53.050 -0.634 0.000 0.910 95 N CB 1.641 39.953 38.487 -0.292 0.000 1.244 95 N HN 0.764 nan 8.380 nan 0.000 0.492 96 S N 2.829 118.036 115.700 -0.822 0.000 2.489 96 S HA -0.020 4.450 4.470 0.000 0.000 0.228 96 S C 1.034 175.463 174.600 -0.284 0.000 0.995 96 S CA 0.549 58.422 58.200 -0.545 0.000 0.934 96 S CB -0.163 62.896 63.200 -0.235 0.000 0.771 96 S HN 0.652 nan 8.310 nan 0.000 0.522 97 N N 1.661 120.194 118.700 -0.279 0.000 2.173 97 N HA -0.021 4.719 4.740 0.000 0.000 0.184 97 N C 1.713 177.062 175.510 -0.268 0.000 1.025 97 N CA 1.562 54.480 53.050 -0.221 0.000 0.852 97 N CB -0.215 38.167 38.487 -0.176 0.000 0.998 97 N HN 0.684 nan 8.380 nan 0.000 0.427 98 T N -1.759 112.630 114.554 -0.274 0.000 3.022 98 T HA 0.293 4.643 4.350 0.000 0.000 0.250 98 T C 0.805 175.314 174.700 -0.318 0.000 1.060 98 T CA -0.231 61.692 62.100 -0.295 0.000 1.013 98 T CB 0.100 68.853 68.868 -0.190 0.000 0.982 98 T HN 0.126 nan 8.240 nan 0.000 0.508 99 L N 0.195 121.273 121.223 -0.241 0.000 4.291 99 L HA -0.166 4.174 4.340 0.000 0.000 0.413 99 L C 0.091 177.010 176.870 0.081 0.000 1.162 99 L CA 0.054 54.872 54.840 -0.037 0.000 0.961 99 L CB -2.362 39.627 42.059 -0.116 0.000 2.095 99 L HN 0.403 nan 8.230 nan 0.000 0.838 100 N N 2.080 120.781 118.700 0.003 0.000 2.492 100 N HA 0.110 4.850 4.740 0.000 0.000 0.262 100 N C 0.816 176.375 175.510 0.082 0.000 1.202 100 N CA 0.707 53.786 53.050 0.049 0.000 0.926 100 N CB 0.310 38.799 38.487 0.004 0.000 1.078 100 N HN 0.241 nan 8.380 nan 0.000 0.454 101 N N 1.032 119.767 118.700 0.058 0.000 2.758 101 N HA -0.217 4.523 4.740 0.000 0.000 0.248 101 N C -1.247 174.232 175.510 -0.052 0.000 1.076 101 N CA 0.437 53.421 53.050 -0.110 0.000 0.696 101 N CB -1.127 37.230 38.487 -0.217 0.000 0.979 101 N HN 0.655 nan 8.380 nan 0.000 0.550 102 D N 1.320 121.741 120.400 0.035 0.000 2.671 102 D HA 0.345 4.985 4.640 0.000 0.000 0.228 102 D C 0.071 176.277 176.300 -0.157 0.000 1.102 102 D CA 0.173 54.191 54.000 0.031 0.000 1.044 102 D CB -0.313 40.608 40.800 0.201 0.000 1.113 102 D HN 0.508 nan 8.370 nan 0.000 0.480 103 I N 1.376 121.782 120.570 -0.274 0.000 2.722 103 I HA 0.430 4.600 4.170 0.000 0.000 0.295 103 I C -1.685 174.376 176.117 -0.093 0.000 1.161 103 I CA -0.966 60.188 61.300 -0.243 0.000 1.032 103 I CB 1.853 39.560 38.000 -0.488 0.000 1.244 103 I HN 0.053 nan 8.210 nan 0.000 0.421 104 M N 7.371 126.992 119.600 0.035 0.000 2.378 104 M HA 0.475 4.955 4.480 0.000 0.000 0.289 104 M C -2.273 174.166 176.300 0.232 0.000 1.136 104 M CA -0.756 54.636 55.300 0.154 0.000 0.917 104 M CB 1.849 34.492 32.600 0.073 0.000 1.669 104 M HN 0.416 nan 8.290 nan 0.000 0.461 105 L N 5.601 127.013 121.223 0.316 0.000 2.282 105 L HA 0.590 4.930 4.340 0.000 0.000 0.288 105 L C -0.774 176.308 176.870 0.353 0.000 1.033 105 L CA -0.237 54.812 54.840 0.347 0.000 0.807 105 L CB 1.315 43.559 42.059 0.308 0.000 1.209 105 L HN 0.699 nan 8.230 nan 0.000 0.423 106 I N 3.780 124.521 120.570 0.286 0.000 2.389 106 I HA 0.332 4.502 4.170 0.000 0.000 0.288 106 I C 0.141 176.140 176.117 -0.196 0.000 0.999 106 I CA -0.656 60.688 61.300 0.074 0.000 1.129 106 I CB 1.645 39.662 38.000 0.029 0.000 1.288 106 I HN 0.476 nan 8.210 nan 0.000 0.444 107 K N 7.098 127.147 120.400 -0.584 0.000 2.201 107 K HA 0.548 4.868 4.320 0.000 0.000 0.278 107 K C -0.865 175.425 176.600 -0.516 0.000 1.027 107 K CA -0.578 55.058 56.287 -1.086 0.000 0.909 107 K CB 0.992 32.655 32.500 -1.396 0.000 1.062 107 K HN 0.550 nan 8.250 nan 0.000 0.465 108 L N 4.475 125.426 121.223 -0.454 0.000 2.371 108 L HA 0.172 4.512 4.340 0.000 0.000 0.272 108 L C 1.602 178.346 176.870 -0.210 0.000 1.124 108 L CA -0.254 54.440 54.840 -0.243 0.000 0.816 108 L CB 0.927 42.887 42.059 -0.165 0.000 1.129 108 L HN 0.788 nan 8.230 nan 0.000 0.448 109 K N 1.147 121.466 120.400 -0.135 0.000 2.063 109 K HA -0.116 4.205 4.320 0.000 0.000 0.208 109 K C 0.409 176.961 176.600 -0.081 0.000 1.048 109 K CA 1.338 57.566 56.287 -0.098 0.000 0.928 109 K CB 0.224 32.686 32.500 -0.065 0.000 0.713 109 K HN 0.795 nan 8.250 nan 0.000 0.442 110 S N -1.145 114.513 115.700 -0.070 0.000 2.570 110 S HA 0.668 5.138 4.470 0.000 0.000 0.286 110 S C -0.753 173.815 174.600 -0.052 0.000 1.099 110 S CA -1.013 57.156 58.200 -0.052 0.000 0.913 110 S CB 1.914 65.096 63.200 -0.031 0.000 1.085 110 S HN 0.237 nan 8.310 nan 0.000 0.480 111 A N 1.248 124.047 122.820 -0.036 0.000 2.498 111 A HA 0.607 4.928 4.320 0.000 0.000 0.239 111 A C 0.803 178.382 177.584 -0.009 0.000 1.068 111 A CA 0.032 52.056 52.037 -0.020 0.000 0.766 111 A CB -0.674 18.327 19.000 0.001 0.000 1.003 111 A HN 1.625 nan 8.150 nan 0.000 0.497 112 A N 1.892 124.713 122.820 0.002 0.000 2.425 112 A HA 0.491 4.811 4.320 0.000 0.000 0.242 112 A C 0.884 178.478 177.584 0.017 0.000 1.077 112 A CA 0.475 52.520 52.037 0.014 0.000 0.781 112 A CB -0.036 18.981 19.000 0.029 0.000 1.020 112 A HN 1.905 nan 8.150 nan 0.000 0.494 113 S N 2.618 118.326 115.700 0.014 0.000 2.416 113 S HA 0.450 4.920 4.470 0.000 0.000 0.287 113 S C -0.270 174.344 174.600 0.022 0.000 1.139 113 S CA -0.600 57.608 58.200 0.014 0.000 1.058 113 S CB -0.679 62.524 63.200 0.005 0.000 0.967 113 S HN 0.495 nan 8.310 nan 0.000 0.495 114 L N 5.138 126.378 121.223 0.028 0.000 2.349 114 L HA 0.473 4.814 4.340 0.000 0.000 0.275 114 L C 0.345 177.233 176.870 0.030 0.000 1.115 114 L CA -0.507 54.354 54.840 0.036 0.000 0.820 114 L CB 0.347 42.432 42.059 0.042 0.000 1.135 114 L HN 0.912 nan 8.230 nan 0.000 0.445 115 N N -1.016 117.703 118.700 0.033 0.000 3.277 115 N HA 0.145 4.885 4.740 0.000 0.000 0.278 115 N C 0.271 175.800 175.510 0.032 0.000 1.544 115 N CA -0.257 52.809 53.050 0.027 0.000 0.869 115 N CB 0.629 39.127 38.487 0.019 0.000 1.584 115 N HN 0.315 nan 8.380 nan 0.000 0.564 116 S N -0.635 115.081 115.700 0.027 0.000 2.419 116 S HA -0.093 4.377 4.470 0.000 0.000 0.233 116 S C 1.294 175.912 174.600 0.030 0.000 1.016 116 S CA 0.860 59.077 58.200 0.029 0.000 0.974 116 S CB -0.348 62.865 63.200 0.023 0.000 0.786 116 S HN 0.565 nan 8.310 nan 0.000 0.492 117 R N -0.176 120.340 120.500 0.026 0.000 2.290 117 R HA 0.354 4.694 4.340 0.000 0.000 0.197 117 R C -0.704 175.615 176.300 0.032 0.000 0.913 117 R CA 0.192 56.307 56.100 0.024 0.000 1.040 117 R CB 0.761 31.073 30.300 0.021 0.000 0.992 117 R HN 0.285 nan 8.270 nan 0.000 0.500 118 V N 0.908 120.847 119.914 0.041 0.000 2.398 118 V HA 0.648 4.768 4.120 0.000 0.000 0.282 118 V C -0.829 175.306 176.094 0.069 0.000 1.014 118 V CA -0.790 61.543 62.300 0.055 0.000 0.838 118 V CB 1.361 33.213 31.823 0.049 0.000 1.018 118 V HN 0.142 nan 8.190 nan 0.000 0.432 119 A N 3.326 126.204 122.820 0.096 0.000 2.539 119 A HA 0.926 5.246 4.320 0.000 0.000 0.296 119 A C -0.088 177.591 177.584 0.158 0.000 1.073 119 A CA -0.449 51.656 52.037 0.113 0.000 0.700 119 A CB 1.983 21.048 19.000 0.109 0.000 1.296 119 A HN 0.893 nan 8.150 nan 0.000 0.405 120 S N 0.272 116.046 115.700 0.124 0.000 2.617 120 S HA 0.651 5.122 4.470 0.000 0.000 0.269 120 S C -0.181 174.472 174.600 0.087 0.000 1.292 120 S CA -0.316 57.955 58.200 0.118 0.000 1.010 120 S CB 0.975 64.225 63.200 0.083 0.000 0.944 120 S HN 1.173 nan 8.310 nan 0.000 0.536 121 I N 1.226 121.800 120.570 0.006 0.000 2.441 121 I HA 0.465 4.635 4.170 0.000 0.000 0.295 121 I C 0.178 176.234 176.117 -0.102 0.000 0.994 121 I CA -0.259 60.936 61.300 -0.175 0.000 1.144 121 I CB 1.848 39.497 38.000 -0.584 0.000 1.314 121 I HN 0.807 nan 8.210 nan 0.000 0.445 122 S N 6.658 122.302 115.700 -0.093 0.000 2.549 122 S HA 0.411 4.881 4.470 0.000 0.000 0.279 122 S C -0.035 174.536 174.600 -0.049 0.000 1.321 122 S CA -0.551 57.619 58.200 -0.051 0.000 1.054 122 S CB 0.078 63.254 63.200 -0.040 0.000 0.899 122 S HN 0.531 nan 8.310 nan 0.000 0.497 123 L N 6.275 127.486 121.223 -0.019 0.000 2.439 123 L HA 0.327 4.667 4.340 0.000 0.000 0.269 123 L C -1.709 175.159 176.870 -0.003 0.000 1.179 123 L CA -1.748 53.092 54.840 0.001 0.000 0.828 123 L CB 0.098 42.167 42.059 0.018 0.000 1.106 123 L HN 0.534 nan 8.230 nan 0.000 0.467 124 P HA 0.148 nan 4.420 nan 0.000 0.274 124 P C -0.545 176.754 177.300 -0.001 0.000 1.237 124 P CA -0.368 62.730 63.100 -0.005 0.000 0.793 124 P CB 0.925 32.623 31.700 -0.004 0.000 0.977 128 c N 2.009 120.583 118.600 -0.043 0.000 2.745 128 c HA 0.691 5.261 4.570 0.000 0.000 0.387 128 c C 1.580 175.609 174.090 -0.102 0.000 1.312 128 c CA 0.370 56.658 56.329 -0.068 0.000 2.204 128 c CB -0.536 41.937 42.510 -0.062 0.000 2.686 128 c HN 1.133 nan 8.230 nan 0.000 0.705 129 A N 2.016 124.736 122.820 -0.167 0.000 2.279 129 A HA 0.662 4.982 4.320 0.000 0.000 0.303 129 A C 0.345 177.819 177.584 -0.184 0.000 1.108 129 A CA -0.075 51.851 52.037 -0.185 0.000 0.830 129 A CB 0.393 19.242 19.000 -0.252 0.000 1.106 129 A HN 1.107 nan 8.150 nan 0.000 0.493 133 G N 0.786 109.546 108.800 -0.067 0.000 2.234 133 G HA2 -0.138 3.822 3.960 0.000 0.000 0.260 133 G HA3 -0.138 3.822 3.960 0.000 0.000 0.260 133 G C 0.564 175.425 174.900 -0.066 0.000 0.987 133 G CA 0.853 45.917 45.100 -0.060 0.000 0.625 133 G HN 1.776 nan 8.290 nan 0.000 0.532 134 T N 1.340 115.843 114.554 -0.084 0.000 2.888 134 T HA 0.421 4.771 4.350 0.000 0.000 0.301 134 T C 0.350 175.005 174.700 -0.076 0.000 1.001 134 T CA 0.488 62.539 62.100 -0.082 0.000 1.147 134 T CB 1.454 70.256 68.868 -0.111 0.000 0.931 134 T HN 0.421 nan 8.240 nan 0.000 0.541 135 Q N 1.630 121.400 119.800 -0.050 0.000 2.267 135 Q HA 0.442 4.782 4.340 0.000 0.000 0.255 135 Q C -0.964 175.021 176.000 -0.025 0.000 0.923 135 Q CA -0.110 55.675 55.803 -0.031 0.000 0.925 135 Q CB 0.435 29.170 28.738 -0.005 0.000 1.195 135 Q HN 0.820 nan 8.270 nan 0.000 0.417 136 c N 2.398 120.987 118.600 -0.018 0.000 2.971 136 c HA 0.662 5.232 4.570 0.000 0.000 0.310 136 c C -1.205 172.895 174.090 0.017 0.000 1.285 136 c CA -1.052 55.269 56.329 -0.014 0.000 1.593 136 c CB 1.259 43.743 42.510 -0.044 0.000 2.076 136 c HN 0.820 nan 8.230 nan 0.000 0.472 137 L N 2.325 123.566 121.223 0.030 0.000 2.287 137 L HA 0.715 5.055 4.340 0.000 0.000 0.287 137 L C -0.816 176.070 176.870 0.027 0.000 1.022 137 L CA -0.013 54.858 54.840 0.052 0.000 0.814 137 L CB 0.329 42.441 42.059 0.089 0.000 1.217 137 L HN 0.566 nan 8.230 nan 0.000 0.420 138 I N 4.338 124.908 120.570 0.000 0.000 2.433 138 I HA 0.613 4.783 4.170 0.000 0.000 0.292 138 I C -0.367 175.720 176.117 -0.050 0.000 1.001 138 I CA -0.385 60.907 61.300 -0.013 0.000 1.119 138 I CB 1.871 39.863 38.000 -0.013 0.000 1.289 138 I HN 0.714 nan 8.210 nan 0.000 0.438 139 S N 3.295 118.961 115.700 -0.055 0.000 2.564 139 S HA 0.994 5.464 4.470 0.000 0.000 0.274 139 S C -0.483 174.013 174.600 -0.173 0.000 1.124 139 S CA -0.851 57.245 58.200 -0.173 0.000 0.869 139 S CB 2.529 65.580 63.200 -0.249 0.000 1.105 139 S HN 1.076 nan 8.310 nan 0.000 0.472 140 G N -0.219 108.396 108.800 -0.307 0.000 2.356 140 G HA2 0.441 4.401 3.960 0.000 0.000 0.294 140 G HA3 0.441 4.401 3.960 0.000 0.000 0.294 140 G C -1.494 173.206 174.900 -0.332 0.000 1.423 140 G CA -0.806 44.158 45.100 -0.226 0.000 0.806 140 G HN 0.640 nan 8.290 nan 0.000 0.527 141 W N 1.184 122.448 121.300 -0.060 0.000 3.067 141 W HA 0.395 5.055 4.660 -0.000 0.000 0.417 141 W C 0.971 177.512 176.519 0.036 0.000 1.029 141 W CA -0.148 57.105 57.345 -0.153 0.000 1.992 141 W CB 0.936 30.074 29.460 -0.536 0.000 1.122 141 W HN 0.780 nan 8.180 nan 0.000 0.681 142 G N 1.048 110.037 108.800 0.315 0.000 2.563 142 G HA2 -0.038 3.922 3.960 0.000 0.000 0.283 142 G HA3 -0.038 3.922 3.960 0.000 0.000 0.283 142 G C 0.031 175.125 174.900 0.323 0.000 1.309 142 G CA -0.475 44.887 45.100 0.437 0.000 1.022 142 G HN -0.068 nan 8.290 nan 0.000 0.501 143 N N -0.515 118.298 118.700 0.187 0.000 2.292 143 N HA -0.039 4.701 4.740 0.000 0.000 0.258 143 N C 1.339 176.773 175.510 -0.127 0.000 1.261 143 N CA 0.855 53.708 53.050 -0.328 0.000 0.845 143 N CB 0.759 39.062 38.487 -0.306 0.000 1.064 143 N HN 0.482 nan 8.380 nan 0.000 0.471 144 T N -0.289 114.171 114.554 -0.158 0.000 3.176 144 T HA 0.241 4.591 4.350 0.000 0.000 0.263 144 T C 0.001 174.660 174.700 -0.069 0.000 1.021 144 T CA -0.199 61.857 62.100 -0.074 0.000 0.905 144 T CB 0.007 68.845 68.868 -0.051 0.000 1.057 144 T HN 0.244 nan 8.240 nan 0.000 0.558 145 K N 1.072 121.419 120.400 -0.090 0.000 2.376 145 K HA 0.637 4.957 4.320 0.000 0.000 0.257 145 K C 1.220 177.798 176.600 -0.037 0.000 0.939 145 K CA 0.034 56.284 56.287 -0.061 0.000 0.809 145 K CB 1.723 34.179 32.500 -0.074 0.000 1.121 145 K HN 0.170 nan 8.250 nan 0.000 0.425 146 S N 1.631 117.322 115.700 -0.015 0.000 2.383 146 S HA -0.098 4.372 4.470 0.000 0.000 0.229 146 S C 0.704 175.307 174.600 0.004 0.000 1.030 146 S CA 1.422 59.623 58.200 0.002 0.000 1.002 146 S CB -0.029 63.175 63.200 0.007 0.000 0.829 146 S HN 0.572 nan 8.310 nan 0.000 0.467 147 S N -0.507 115.190 115.700 -0.005 0.000 2.619 147 S HA 0.699 5.169 4.470 0.000 0.000 0.280 147 S C 0.144 174.736 174.600 -0.014 0.000 1.150 147 S CA -0.498 57.701 58.200 -0.002 0.000 0.978 147 S CB 1.307 64.509 63.200 0.003 0.000 1.041 147 S HN 1.775 nan 8.310 nan 0.000 0.485 148 G N 0.680 109.473 108.800 -0.012 0.000 2.660 148 G HA2 0.396 4.356 3.960 0.000 0.000 0.247 148 G HA3 0.396 4.356 3.960 0.000 0.000 0.247 148 G C -0.359 174.510 174.900 -0.053 0.000 1.328 148 G CA -0.150 44.938 45.100 -0.020 0.000 0.884 148 G HN 1.632 nan 8.290 nan 0.000 0.531 149 T N -2.166 112.347 114.554 -0.067 0.000 2.916 149 T HA 0.935 5.285 4.350 0.000 0.000 0.298 149 T C -0.210 174.389 174.700 -0.169 0.000 1.031 149 T CA 0.820 62.823 62.100 -0.161 0.000 0.993 149 T CB 1.764 70.581 68.868 -0.085 0.000 1.045 149 T HN 2.125 nan 8.240 nan 0.000 0.454 150 S N 1.758 117.275 115.700 -0.306 0.000 2.689 150 S HA 0.627 5.097 4.470 0.000 0.000 0.274 150 S C -1.888 172.548 174.600 -0.274 0.000 1.176 150 S CA -0.446 57.642 58.200 -0.186 0.000 1.014 150 S CB 0.146 63.295 63.200 -0.085 0.000 1.071 150 S HN 0.485 nan 8.310 nan 0.000 0.478 151 Y N 4.871 125.205 120.300 0.055 0.000 2.328 151 Y HA 0.507 5.057 4.550 0.000 0.000 0.337 151 Y C -1.654 174.285 175.900 0.065 0.000 1.008 151 Y CA -1.671 56.471 58.100 0.070 0.000 1.129 151 Y CB 1.058 39.569 38.460 0.085 0.000 1.185 151 Y HN 0.494 nan 8.280 nan 0.000 0.476 152 P HA 0.184 nan 4.420 nan 0.000 0.279 152 P C -0.364 177.057 177.300 0.202 0.000 1.252 152 P CA -0.317 62.877 63.100 0.156 0.000 0.811 152 P CB 1.787 33.550 31.700 0.105 0.000 1.035 153 D N -0.493 120.001 120.400 0.157 0.000 2.183 153 D HA -0.004 4.637 4.640 0.000 0.000 0.205 153 D C 0.888 177.345 176.300 0.262 0.000 0.962 153 D CA 1.030 55.121 54.000 0.152 0.000 0.849 153 D CB 0.124 40.981 40.800 0.095 0.000 0.978 153 D HN 0.286 nan 8.370 nan 0.000 0.488 154 V N -0.651 119.399 119.914 0.226 0.000 2.850 154 V HA 0.445 4.565 4.120 0.000 0.000 0.315 154 V C -0.077 176.026 176.094 0.015 0.000 1.064 154 V CA -1.248 61.176 62.300 0.207 0.000 0.979 154 V CB 1.951 33.827 31.823 0.089 0.000 1.039 154 V HN -0.130 nan 8.190 nan 0.000 0.452 155 L N 3.413 124.523 121.223 -0.189 0.000 2.455 155 L HA 0.403 4.743 4.340 0.000 0.000 0.272 155 L C 0.233 176.826 176.870 -0.461 0.000 1.174 155 L CA 0.630 55.034 54.840 -0.727 0.000 0.869 155 L CB -0.015 41.607 42.059 -0.728 0.000 1.130 155 L HN 0.739 nan 8.230 nan 0.000 0.474 156 K N 4.031 124.141 120.400 -0.483 0.000 2.156 156 K HA 0.475 4.795 4.320 0.000 0.000 0.254 156 K C -0.947 175.393 176.600 -0.435 0.000 0.950 156 K CA -0.398 55.666 56.287 -0.371 0.000 0.849 156 K CB 1.587 33.943 32.500 -0.240 0.000 1.100 156 K HN 0.584 nan 8.250 nan 0.000 0.434 157 c N 2.012 120.253 118.600 -0.599 0.000 2.529 157 c HA 0.697 5.267 4.570 0.000 0.000 0.329 157 c C -0.767 172.967 174.090 -0.594 0.000 1.194 157 c CA -0.790 55.130 56.329 -0.683 0.000 1.779 157 c CB 1.040 42.949 42.510 -1.000 0.000 2.322 157 c HN 0.749 nan 8.230 nan 0.000 0.500 158 L N 2.697 123.779 121.223 -0.235 0.000 2.505 158 L HA 0.490 4.830 4.340 0.000 0.000 0.266 158 L C -0.960 175.984 176.870 0.123 0.000 0.954 158 L CA -0.156 54.693 54.840 0.015 0.000 0.852 158 L CB 1.086 43.176 42.059 0.052 0.000 1.282 158 L HN 0.627 nan 8.230 nan 0.000 0.403 159 K N 4.033 124.576 120.400 0.238 0.000 2.201 159 K HA 0.865 5.185 4.320 0.000 0.000 0.278 159 K C -0.871 175.881 176.600 0.255 0.000 1.027 159 K CA -0.337 56.074 56.287 0.207 0.000 0.909 159 K CB 1.594 34.216 32.500 0.204 0.000 1.062 159 K HN 0.705 nan 8.250 nan 0.000 0.465 160 A N 4.358 127.252 122.820 0.123 0.000 2.517 160 A HA 0.511 4.831 4.320 0.000 0.000 0.297 160 A C -2.802 174.715 177.584 -0.112 0.000 1.050 160 A CA -1.545 50.483 52.037 -0.014 0.000 0.694 160 A CB 1.351 20.358 19.000 0.012 0.000 1.277 160 A HN 0.418 nan 8.150 nan 0.000 0.400 161 P HA 0.440 nan 4.420 nan 0.000 0.282 161 P C -0.471 176.758 177.300 -0.118 0.000 1.249 161 P CA -0.190 62.815 63.100 -0.159 0.000 0.806 161 P CB 0.826 32.413 31.700 -0.188 0.000 0.984 162 I N 2.703 123.225 120.570 -0.080 0.000 2.556 162 I HA 0.093 4.263 4.170 0.000 0.000 0.284 162 I C 0.975 177.079 176.117 -0.022 0.000 1.114 162 I CA -0.219 61.061 61.300 -0.033 0.000 1.418 162 I CB 0.112 38.005 38.000 -0.179 0.000 1.394 162 I HN 0.115 nan 8.210 nan 0.000 0.552 163 L N 5.087 126.337 121.223 0.046 0.000 2.431 163 L HA 0.337 4.677 4.340 0.000 0.000 0.260 163 L C 0.785 177.672 176.870 0.028 0.000 1.098 163 L CA -0.607 54.245 54.840 0.021 0.000 0.800 163 L CB 1.221 43.300 42.059 0.034 0.000 1.210 163 L HN 0.666 nan 8.230 nan 0.000 0.465 164 S N -1.063 114.645 115.700 0.013 0.000 2.593 164 S HA 0.037 4.507 4.470 0.000 0.000 0.269 164 S C 0.502 175.124 174.600 0.037 0.000 1.334 164 S CA -0.698 57.511 58.200 0.014 0.000 1.015 164 S CB 1.066 64.269 63.200 0.004 0.000 0.912 164 S HN 0.561 nan 8.310 nan 0.000 0.541 165 D N 1.854 122.275 120.400 0.036 0.000 2.127 165 D HA -0.160 4.480 4.640 0.000 0.000 0.190 165 D C 2.394 178.722 176.300 0.046 0.000 1.000 165 D CA 2.270 56.300 54.000 0.050 0.000 0.839 165 D CB -0.984 39.839 40.800 0.037 0.000 0.955 165 D HN 0.757 nan 8.370 nan 0.000 0.446 166 S N 0.056 115.774 115.700 0.030 0.000 2.368 166 S HA -0.126 4.344 4.470 0.000 0.000 0.225 166 S C 2.214 176.827 174.600 0.021 0.000 1.030 166 S CA 1.417 59.632 58.200 0.025 0.000 0.999 166 S CB -0.519 62.690 63.200 0.015 0.000 0.844 166 S HN 0.057 nan 8.310 nan 0.000 0.459 167 S N 0.747 116.457 115.700 0.016 0.000 2.370 167 S HA -0.168 4.302 4.470 0.000 0.000 0.226 167 S C 2.190 176.795 174.600 0.007 0.000 1.033 167 S CA 1.213 59.416 58.200 0.005 0.000 1.011 167 S CB -1.005 62.197 63.200 0.003 0.000 0.852 167 S HN 0.763 nan 8.310 nan 0.000 0.457 168 c N 1.846 120.471 118.600 0.042 0.000 2.436 168 c HA -0.018 4.552 4.570 0.000 0.000 0.277 168 c C 2.480 176.628 174.090 0.098 0.000 1.241 168 c CA 0.951 57.327 56.329 0.078 0.000 1.721 168 c CB -1.091 41.486 42.510 0.113 0.000 2.043 168 c HN 0.539 nan 8.230 nan 0.000 0.472 169 K N 0.457 120.911 120.400 0.090 0.000 2.211 169 K HA -0.068 4.252 4.320 0.000 0.000 0.203 169 K C 2.214 178.852 176.600 0.063 0.000 1.050 169 K CA 1.582 57.930 56.287 0.101 0.000 0.945 169 K CB -0.150 32.399 32.500 0.081 0.000 0.732 169 K HN 0.451 nan 8.250 nan 0.000 0.451 170 S N 0.892 116.604 115.700 0.021 0.000 2.383 170 S HA -0.098 4.372 4.470 0.000 0.000 0.227 170 S C 2.084 176.643 174.600 -0.070 0.000 1.026 170 S CA 1.070 59.263 58.200 -0.012 0.000 0.981 170 S CB -0.092 63.098 63.200 -0.017 0.000 0.818 170 S HN 0.417 nan 8.310 nan 0.000 0.472 171 A N 0.184 122.923 122.820 -0.134 0.000 1.933 171 A HA -0.001 4.319 4.320 0.000 0.000 0.218 171 A C 0.390 177.653 177.584 -0.535 0.000 1.175 171 A CA 1.117 52.917 52.037 -0.395 0.000 0.628 171 A CB -0.304 18.370 19.000 -0.544 0.000 0.814 171 A HN 0.541 nan 8.150 nan 0.000 0.444 172 Y N -0.698 119.643 120.300 0.069 0.000 2.490 172 Y HA 0.317 4.867 4.550 0.000 0.000 0.346 172 Y C -2.761 173.206 175.900 0.111 0.000 1.023 172 Y CA -3.492 54.682 58.100 0.123 0.000 1.142 172 Y CB 0.302 38.890 38.460 0.213 0.000 1.126 172 Y HN 0.090 nan 8.280 nan 0.000 0.647 173 P HA 0.074 nan 4.420 nan 0.000 0.265 173 P C 1.119 178.492 177.300 0.123 0.000 1.193 173 P CA 1.237 64.408 63.100 0.118 0.000 0.765 173 P CB 0.912 32.655 31.700 0.071 0.000 0.823 174 G N 2.821 111.682 108.800 0.101 0.000 2.244 174 G HA2 -0.337 3.623 3.960 0.000 0.000 0.274 174 G HA3 -0.337 3.623 3.960 0.000 0.000 0.274 174 G C 0.761 175.714 174.900 0.088 0.000 1.002 174 G CA 0.388 45.535 45.100 0.079 0.000 0.740 174 G HN 0.626 nan 8.290 nan 0.000 0.516 175 Q N -1.141 118.752 119.800 0.155 0.000 2.281 175 Q HA 0.304 4.644 4.340 0.000 0.000 0.215 175 Q C 0.668 176.816 176.000 0.247 0.000 0.867 175 Q CA -0.024 55.876 55.803 0.162 0.000 0.940 175 Q CB 0.744 29.628 28.738 0.244 0.000 1.111 175 Q HN 0.522 nan 8.270 nan 0.000 0.513 176 I N 2.605 123.312 120.570 0.228 0.000 2.328 176 I HA 0.152 4.322 4.170 0.000 0.000 0.287 176 I C 0.714 176.917 176.117 0.144 0.000 1.012 176 I CA -0.003 61.426 61.300 0.214 0.000 1.195 176 I CB 0.903 39.020 38.000 0.195 0.000 1.350 176 I HN 0.039 nan 8.210 nan 0.000 0.464 177 T N 1.538 116.176 114.554 0.139 0.000 2.862 177 T HA 0.169 4.519 4.350 0.000 0.000 0.276 177 T C 1.342 176.099 174.700 0.096 0.000 0.974 177 T CA -0.278 61.880 62.100 0.096 0.000 0.966 177 T CB 1.179 70.096 68.868 0.081 0.000 1.072 177 T HN 0.591 nan 8.240 nan 0.000 0.538 178 S N -0.194 115.546 115.700 0.067 0.000 2.507 178 S HA -0.101 4.370 4.470 0.000 0.000 0.235 178 S C 1.010 175.652 174.600 0.070 0.000 0.988 178 S CA 0.753 58.987 58.200 0.057 0.000 0.944 178 S CB -0.977 62.236 63.200 0.022 0.000 0.762 178 S HN 0.771 nan 8.310 nan 0.000 0.526 179 N N 0.398 119.152 118.700 0.090 0.000 2.268 179 N HA 0.366 5.106 4.740 0.000 0.000 0.204 179 N C -0.442 175.183 175.510 0.191 0.000 1.124 179 N CA 0.070 53.204 53.050 0.140 0.000 0.838 179 N CB 0.214 38.796 38.487 0.158 0.000 0.994 179 N HN 0.430 nan 8.380 nan 0.000 0.489 180 M N 0.711 120.412 119.600 0.168 0.000 2.457 180 M HA 0.436 4.916 4.480 0.000 0.000 0.300 180 M C -1.437 174.974 176.300 0.185 0.000 1.141 180 M CA -1.061 54.312 55.300 0.122 0.000 0.901 180 M CB 2.099 34.763 32.600 0.107 0.000 1.687 180 M HN -0.072 nan 8.290 nan 0.000 0.449 181 F N -0.657 119.336 119.950 0.072 0.000 2.613 181 F HA 0.848 5.375 4.527 0.000 0.000 0.314 181 F C -1.284 174.564 175.800 0.079 0.000 1.075 181 F CA -1.237 56.802 58.000 0.065 0.000 0.945 181 F CB 0.817 39.853 39.000 0.061 0.000 1.310 181 F HN 0.479 nan 8.300 nan 0.000 0.467 182 c N 2.245 120.994 118.600 0.248 0.000 2.365 182 c HA 0.882 5.452 4.570 0.000 0.000 0.351 182 c C 0.210 174.508 174.090 0.346 0.000 1.240 182 c CA -0.177 56.262 56.329 0.185 0.000 2.062 182 c CB 0.308 42.892 42.510 0.123 0.000 2.387 182 c HN 1.015 nan 8.230 nan 0.000 0.537 183 A N 2.702 125.710 122.820 0.314 0.000 2.569 183 A HA 0.649 4.970 4.320 0.000 0.000 0.282 183 A C -1.408 176.247 177.584 0.118 0.000 1.165 183 A CA -0.326 51.822 52.037 0.185 0.000 0.747 183 A CB 0.243 19.285 19.000 0.069 0.000 1.215 183 A HN 0.803 nan 8.150 nan 0.000 0.431 184 Y N 2.193 122.528 120.300 0.060 0.000 2.331 184 Y HA 0.394 4.944 4.550 0.000 0.000 0.338 184 Y C 1.070 176.987 175.900 0.028 0.000 0.992 184 Y CA -0.539 57.584 58.100 0.039 0.000 1.121 184 Y CB 1.652 40.134 38.460 0.037 0.000 1.184 184 Y HN 0.600 nan 8.280 nan 0.000 0.469 185 L N 2.313 123.616 121.223 0.134 0.000 2.492 185 L HA -0.047 4.293 4.340 0.000 0.000 0.223 185 L C 2.005 178.918 176.870 0.072 0.000 1.132 185 L CA 0.501 55.383 54.840 0.070 0.000 0.850 185 L CB -0.019 42.057 42.059 0.028 0.000 0.966 185 L HN 0.712 nan 8.230 nan 0.000 0.454 186 E N 0.989 121.251 120.200 0.103 0.000 2.435 186 E HA 0.051 4.401 4.350 0.000 0.000 0.195 186 E C 0.733 177.365 176.600 0.054 0.000 1.029 186 E CA 0.762 57.201 56.400 0.066 0.000 0.865 186 E CB 0.193 29.930 29.700 0.063 0.000 0.833 186 E HN 0.218 nan 8.360 nan 0.000 0.510 187 G N 1.610 110.457 108.800 0.078 0.000 3.391 187 G HA2 -0.166 3.794 3.960 0.000 0.000 0.683 187 G HA3 -0.166 3.794 3.960 0.000 0.000 0.683 187 G C -0.757 174.158 174.900 0.025 0.000 1.071 187 G CA -0.218 44.916 45.100 0.057 0.000 0.904 187 G HN 0.209 nan 8.290 nan 0.000 0.452 188 K N 0.261 120.664 120.400 0.006 0.000 6.165 188 K HA 0.043 4.363 4.320 0.000 0.000 0.850 188 K C -0.635 176.064 176.600 0.165 0.000 2.178 188 K CA 1.233 57.537 56.287 0.027 0.000 1.624 188 K CB -0.357 32.045 32.500 -0.164 0.000 2.431 188 K HN 1.048 nan 8.250 nan 0.000 0.245 189 D N 0.316 120.794 120.400 0.131 0.000 2.671 189 D HA 0.383 5.023 4.640 0.000 0.000 0.273 189 D C -0.801 175.578 176.300 0.131 0.000 1.264 189 D CA 0.107 54.200 54.000 0.155 0.000 0.788 189 D CB 1.440 42.312 40.800 0.120 0.000 1.324 189 D HN 0.282 nan 8.370 nan 0.000 0.424 190 S N -0.333 115.464 115.700 0.162 0.000 2.634 190 S HA 0.701 5.171 4.470 0.000 0.000 0.261 190 S C 0.211 174.872 174.600 0.101 0.000 1.271 190 S CA -0.430 57.856 58.200 0.142 0.000 0.985 190 S CB 1.295 64.620 63.200 0.208 0.000 0.968 190 S HN 0.720 nan 8.310 nan 0.000 0.568 191 c N -0.613 118.054 118.600 0.112 0.000 3.276 191 c HA 0.441 5.011 4.570 0.000 0.000 0.370 191 c C -0.984 173.206 174.090 0.166 0.000 1.624 191 c CA -0.554 55.841 56.329 0.110 0.000 1.179 191 c CB 0.720 43.277 42.510 0.080 0.000 1.909 191 c HN 1.055 nan 8.230 nan 0.000 0.434 192 Q N 0.430 120.343 119.800 0.189 0.000 2.262 192 Q HA 0.363 4.703 4.340 0.000 0.000 0.298 192 Q C 1.106 177.346 176.000 0.400 0.000 1.083 192 Q CA 1.882 57.848 55.803 0.270 0.000 0.962 192 Q CB 0.088 28.995 28.738 0.281 0.000 1.104 192 Q HN 1.598 nan 8.270 nan 0.000 0.376 193 G N 3.928 112.937 108.800 0.349 0.000 2.254 193 G HA2 -0.210 3.750 3.960 0.000 0.000 0.225 193 G HA3 -0.210 3.750 3.960 0.000 0.000 0.225 193 G C 0.420 175.564 174.900 0.407 0.000 1.003 193 G CA 0.190 45.531 45.100 0.401 0.000 0.622 193 G HN 0.719 nan 8.290 nan 0.000 0.507 194 D N 1.108 121.690 120.400 0.303 0.000 2.348 194 D HA 0.204 4.844 4.640 0.000 0.000 0.211 194 D C 1.348 177.764 176.300 0.194 0.000 0.998 194 D CA 0.694 54.839 54.000 0.242 0.000 0.873 194 D CB 0.098 41.009 40.800 0.184 0.000 0.925 194 D HN 0.343 nan 8.370 nan 0.000 0.524 195 S N -0.450 115.366 115.700 0.194 0.000 2.593 195 S HA 0.260 4.730 4.470 0.000 0.000 0.300 195 S C 1.527 176.145 174.600 0.030 0.000 1.267 195 S CA 0.894 59.196 58.200 0.171 0.000 1.065 195 S CB 0.722 64.114 63.200 0.319 0.000 0.807 195 S HN 0.484 nan 8.310 nan 0.000 0.499 196 G N 2.439 111.239 108.800 0.001 0.000 2.199 196 G HA2 -0.193 3.767 3.960 0.000 0.000 0.254 196 G HA3 -0.193 3.767 3.960 0.000 0.000 0.254 196 G C 0.420 175.345 174.900 0.042 0.000 0.982 196 G CA -0.025 45.051 45.100 -0.040 0.000 0.632 196 G HN 1.113 nan 8.290 nan 0.000 0.529 197 G N 0.490 109.347 108.800 0.095 0.000 2.616 197 G HA2 0.636 4.596 3.960 0.000 0.000 0.268 197 G HA3 0.636 4.596 3.960 0.000 0.000 0.268 197 G C -1.954 173.029 174.900 0.138 0.000 1.213 197 G CA -0.398 44.777 45.100 0.125 0.000 0.926 197 G HN 0.312 nan 8.290 nan 0.000 0.523 198 P HA 0.305 nan 4.420 nan 0.000 0.282 198 P C -0.779 176.581 177.300 0.099 0.000 1.249 198 P CA -0.383 62.808 63.100 0.152 0.000 0.806 198 P CB 1.837 33.706 31.700 0.283 0.000 0.984 199 V N 3.621 123.567 119.914 0.055 0.000 2.325 199 V HA 0.202 4.322 4.120 0.000 0.000 0.280 199 V C 0.176 176.279 176.094 0.014 0.000 1.016 199 V CA -0.610 61.681 62.300 -0.016 0.000 0.818 199 V CB 1.644 33.387 31.823 -0.133 0.000 1.019 199 V HN 0.267 nan 8.190 nan 0.000 0.434 200 V N 3.985 123.908 119.914 0.014 0.000 2.417 200 V HA 0.471 4.592 4.120 0.000 0.000 0.291 200 V C -0.178 175.907 176.094 -0.015 0.000 1.024 200 V CA -0.372 61.913 62.300 -0.025 0.000 0.861 200 V CB 1.757 33.539 31.823 -0.067 0.000 0.985 200 V HN 0.949 nan 8.190 nan 0.000 0.436 201 c N 2.685 121.262 118.600 -0.039 0.000 2.340 201 c HA 0.519 5.090 4.570 0.000 0.000 0.323 201 c C 0.854 174.919 174.090 -0.041 0.000 1.260 201 c CA -0.905 55.398 56.329 -0.042 0.000 1.464 201 c CB 0.305 42.771 42.510 -0.074 0.000 2.156 201 c HN 1.040 nan 8.230 nan 0.000 0.476 202 S N 1.285 116.970 115.700 -0.025 0.000 3.559 202 S HA -0.103 4.367 4.470 0.000 0.000 0.369 202 S C 1.227 175.812 174.600 -0.025 0.000 0.987 202 S CA 1.391 59.579 58.200 -0.020 0.000 1.187 202 S CB -1.671 61.513 63.200 -0.027 0.000 0.914 202 S HN 2.533 nan 8.310 nan 0.000 0.480 203 G N -0.845 107.939 108.800 -0.026 0.000 2.162 203 G HA2 -0.326 3.634 3.960 0.000 0.000 0.260 203 G HA3 -0.326 3.634 3.960 0.000 0.000 0.260 203 G C 0.026 174.880 174.900 -0.077 0.000 0.976 203 G CA 0.832 45.907 45.100 -0.042 0.000 0.655 203 G HN 0.647 nan 8.290 nan 0.000 0.533 210 Q N 2.041 121.868 119.800 0.044 0.000 2.391 210 Q HA 0.490 4.830 4.340 0.000 0.000 0.211 210 Q C 0.619 176.794 176.000 0.292 0.000 0.908 210 Q CA 0.837 56.695 55.803 0.092 0.000 0.920 210 Q CB 1.674 30.390 28.738 -0.037 0.000 1.056 210 Q HN 0.740 nan 8.270 nan 0.000 0.523 211 G N 0.273 109.238 108.800 0.275 0.000 2.660 211 G HA2 0.671 4.631 3.960 0.000 0.000 0.294 211 G HA3 0.671 4.631 3.960 0.000 0.000 0.294 211 G C -1.279 173.720 174.900 0.164 0.000 1.369 211 G CA -0.541 44.741 45.100 0.304 0.000 0.912 211 G HN 0.015 nan 8.290 nan 0.000 0.479 212 I N 0.899 121.566 120.570 0.162 0.000 2.466 212 I HA 0.241 4.411 4.170 0.000 0.000 0.289 212 I C 0.027 176.288 176.117 0.239 0.000 1.026 212 I CA -1.120 60.276 61.300 0.159 0.000 1.078 212 I CB 2.396 40.446 38.000 0.082 0.000 1.249 212 I HN 0.146 nan 8.210 nan 0.000 0.429 213 V N 5.064 125.142 119.914 0.273 0.000 2.475 213 V HA -0.053 4.067 4.120 0.000 0.000 0.292 213 V C 0.863 177.013 176.094 0.094 0.000 1.003 213 V CA 0.798 63.220 62.300 0.203 0.000 1.120 213 V CB 0.558 32.506 31.823 0.209 0.000 0.937 213 V HN 0.977 nan 8.190 nan 0.000 0.476 214 S N 4.927 120.579 115.700 -0.080 0.000 3.142 214 S HA 0.357 4.827 4.470 0.000 0.000 0.223 214 S C 0.113 174.801 174.600 0.148 0.000 0.939 214 S CA 0.051 58.333 58.200 0.137 0.000 0.826 214 S CB 0.484 63.745 63.200 0.102 0.000 0.823 214 S HN 0.890 nan 8.310 nan 0.000 0.612 215 W N -0.201 120.931 121.300 -0.280 0.000 2.962 215 W HA 0.643 5.303 4.660 0.000 0.000 0.405 215 W C -0.351 175.987 176.519 -0.302 0.000 1.121 215 W CA -0.394 56.789 57.345 -0.271 0.000 1.164 215 W CB 0.276 29.573 29.460 -0.271 0.000 1.489 215 W HN 0.580 nan 8.180 nan 0.000 0.599 216 G N 0.139 108.983 108.800 0.072 0.000 2.313 216 G HA2 0.386 4.346 3.960 0.000 0.000 0.296 216 G HA3 0.386 4.346 3.960 0.000 0.000 0.296 216 G C -1.967 173.044 174.900 0.184 0.000 1.356 216 G CA -0.128 44.944 45.100 -0.047 0.000 0.833 216 G HN 0.683 nan 8.290 nan 0.000 0.552 220 c N 0.827 119.465 118.600 0.063 0.000 3.401 220 c HA 0.830 5.400 4.570 0.000 0.000 0.204 220 c C -0.514 173.610 174.090 0.057 0.000 1.522 220 c CA -0.747 55.618 56.329 0.060 0.000 1.409 220 c CB -0.821 41.720 42.510 0.051 0.000 1.967 220 c HN 0.617 nan 8.230 nan 0.000 0.496 221 Q N -0.038 119.798 119.800 0.060 0.000 2.938 221 Q HA 0.275 4.616 4.340 0.000 0.000 0.230 221 Q C -0.567 175.460 176.000 0.045 0.000 1.008 221 Q CA -0.224 55.608 55.803 0.049 0.000 0.925 221 Q CB 0.490 29.260 28.738 0.053 0.000 2.116 221 Q HN 0.578 nan 8.270 nan 0.000 0.515 222 K N 1.410 121.829 120.400 0.032 0.000 2.485 222 K HA 0.188 4.509 4.320 0.000 0.000 0.277 222 K C 0.721 177.324 176.600 0.005 0.000 0.990 222 K CA 0.815 57.117 56.287 0.024 0.000 0.994 222 K CB -0.365 32.145 32.500 0.017 0.000 0.906 222 K HN 0.674 nan 8.250 nan 0.000 0.488 223 N N -0.352 118.344 118.700 -0.006 0.000 2.732 223 N HA -0.185 4.555 4.740 0.000 0.000 0.250 223 N C -0.910 174.531 175.510 -0.115 0.000 1.097 223 N CA 1.901 54.919 53.050 -0.053 0.000 0.812 223 N CB -0.858 37.593 38.487 -0.060 0.000 1.148 223 N HN 0.801 nan 8.380 nan 0.000 0.572 224 K N 0.465 120.835 120.400 -0.050 0.000 2.624 224 K HA 0.311 4.631 4.320 0.000 0.000 0.200 224 K C -2.477 174.184 176.600 0.102 0.000 1.036 224 K CA -1.230 55.045 56.287 -0.020 0.000 1.029 224 K CB 2.007 34.561 32.500 0.089 0.000 1.317 224 K HN 0.034 nan 8.250 nan 0.000 0.555 225 P HA 0.076 nan 4.420 nan 0.000 0.277 225 P C 0.215 177.566 177.300 0.086 0.000 1.271 225 P CA -0.252 62.913 63.100 0.108 0.000 0.795 225 P CB 0.692 32.440 31.700 0.080 0.000 1.101 226 G N -0.586 108.236 108.800 0.035 0.000 2.467 226 G HA2 0.443 4.403 3.960 0.000 0.000 0.257 226 G HA3 0.443 4.403 3.960 0.000 0.000 0.257 226 G C -0.646 173.954 174.900 -0.501 0.000 1.227 226 G CA -0.329 44.640 45.100 -0.219 0.000 0.835 226 G HN 0.322 nan 8.290 nan 0.000 0.556 227 V N 1.802 121.095 119.914 -1.036 0.000 2.555 227 V HA 0.532 4.652 4.120 0.000 0.000 0.302 227 V C -1.013 174.305 176.094 -1.293 0.000 1.038 227 V CA -0.662 60.948 62.300 -1.150 0.000 0.887 227 V CB 1.220 31.951 31.823 -1.819 0.000 0.991 227 V HN 0.674 nan 8.190 nan 0.000 0.434 228 Y N 0.424 120.327 120.300 -0.662 0.000 2.492 228 Y HA 0.445 4.995 4.550 0.000 0.000 0.346 228 Y C 0.650 176.238 175.900 -0.519 0.000 0.997 228 Y CA -0.868 56.845 58.100 -0.646 0.000 1.025 228 Y CB 2.078 39.909 38.460 -1.048 0.000 1.263 228 Y HN 0.550 nan 8.280 nan 0.000 0.454 229 T N 2.898 117.404 114.554 -0.080 0.000 2.853 229 T HA 0.035 4.386 4.350 0.000 0.000 0.298 229 T C 0.123 174.931 174.700 0.181 0.000 0.978 229 T CA -0.333 61.795 62.100 0.047 0.000 1.152 229 T CB 0.128 69.012 68.868 0.027 0.000 0.914 229 T HN 0.382 nan 8.240 nan 0.000 0.539 230 K N 3.882 124.479 120.400 0.328 0.000 2.127 230 K HA 0.191 4.511 4.320 0.000 0.000 0.261 230 K C 1.009 177.861 176.600 0.420 0.000 1.129 230 K CA -0.300 56.268 56.287 0.469 0.000 0.993 230 K CB -0.178 32.555 32.500 0.389 0.000 1.410 230 K HN 0.397 nan 8.250 nan 0.000 0.380 231 V N 2.698 122.840 119.914 0.380 0.000 2.594 231 V HA -0.304 3.816 4.120 0.000 0.000 0.253 231 V C 2.193 178.455 176.094 0.279 0.000 1.069 231 V CA 1.673 64.186 62.300 0.354 0.000 1.082 231 V CB -0.896 31.064 31.823 0.229 0.000 0.680 231 V HN 0.957 nan 8.190 nan 0.000 0.469 232 c N 0.050 118.752 118.600 0.170 0.000 2.422 232 c HA -0.031 4.539 4.570 0.000 0.000 0.286 232 c C 2.160 176.267 174.090 0.029 0.000 1.412 232 c CA 0.391 56.768 56.329 0.081 0.000 1.786 232 c CB -1.613 40.913 42.510 0.027 0.000 1.835 232 c HN 0.563 nan 8.230 nan 0.000 0.533 233 N N 0.008 118.686 118.700 -0.037 0.000 2.463 233 N HA 0.058 4.798 4.740 0.000 0.000 0.181 233 N C 0.548 175.790 175.510 -0.447 0.000 1.078 233 N CA 0.871 53.742 53.050 -0.299 0.000 0.902 233 N CB -0.345 37.848 38.487 -0.490 0.000 0.970 233 N HN 0.758 nan 8.380 nan 0.000 0.451 234 Y N -1.010 119.350 120.300 0.100 0.000 2.584 234 Y HA 0.260 4.810 4.550 0.000 0.000 0.254 234 Y C 1.728 177.764 175.900 0.226 0.000 1.177 234 Y CA -0.287 57.928 58.100 0.190 0.000 1.216 234 Y CB 0.266 38.848 38.460 0.203 0.000 1.172 234 Y HN -0.201 nan 8.280 nan 0.000 0.529 235 V N -0.916 119.129 119.914 0.218 0.000 2.343 235 V HA -0.277 3.843 4.120 0.000 0.000 0.247 235 V C 2.095 178.266 176.094 0.128 0.000 1.051 235 V CA 2.389 64.780 62.300 0.152 0.000 1.036 235 V CB -0.619 31.253 31.823 0.081 0.000 0.654 235 V HN 0.364 nan 8.190 nan 0.000 0.451 236 S N -1.330 114.445 115.700 0.126 0.000 2.356 236 S HA -0.264 4.206 4.470 0.000 0.000 0.223 236 S C 1.512 176.194 174.600 0.136 0.000 1.032 236 S CA 1.873 60.133 58.200 0.099 0.000 1.005 236 S CB -0.519 62.736 63.200 0.091 0.000 0.867 236 S HN 0.769 nan 8.310 nan 0.000 0.449 237 W N 2.349 123.692 121.300 0.071 0.000 2.335 237 W HA -0.134 4.526 4.660 0.000 0.000 0.311 237 W C 1.757 178.299 176.519 0.039 0.000 1.213 237 W CA 1.220 58.623 57.345 0.097 0.000 1.274 237 W CB -0.566 29.051 29.460 0.262 0.000 1.148 237 W HN 0.198 nan 8.180 nan 0.000 0.498 238 I N 0.568 121.212 120.570 0.124 0.000 2.127 238 I HA -0.355 3.815 4.170 0.000 0.000 0.241 238 I C 2.342 178.258 176.117 -0.336 0.000 1.075 238 I CA 1.873 63.072 61.300 -0.168 0.000 1.334 238 I CB -0.656 37.375 38.000 0.052 0.000 1.040 238 I HN -0.099 nan 8.210 nan 0.000 0.405 239 K N 0.482 120.773 120.400 -0.182 0.000 2.097 239 K HA -0.210 4.110 4.320 0.000 0.000 0.206 239 K C 2.514 178.962 176.600 -0.253 0.000 1.049 239 K CA 1.815 57.978 56.287 -0.208 0.000 0.933 239 K CB -0.462 31.974 32.500 -0.106 0.000 0.717 239 K HN 0.401 nan 8.250 nan 0.000 0.442 240 Q N 0.131 119.793 119.800 -0.230 0.000 2.119 240 Q HA -0.114 4.226 4.340 0.000 0.000 0.201 240 Q C 2.169 177.971 176.000 -0.330 0.000 0.972 240 Q CA 2.112 57.782 55.803 -0.221 0.000 0.847 240 Q CB -1.226 27.427 28.738 -0.142 0.000 0.903 240 Q HN 0.405 nan 8.270 nan 0.000 0.433 241 T N 0.646 114.871 114.554 -0.548 0.000 2.857 241 T HA 0.037 4.387 4.350 0.000 0.000 0.266 241 T C 1.962 176.309 174.700 -0.588 0.000 1.048 241 T CA 1.115 62.838 62.100 -0.629 0.000 1.139 241 T CB -0.201 68.030 68.868 -1.061 0.000 0.874 241 T HN 0.528 nan 8.240 nan 0.000 0.455 242 I N 1.252 121.373 120.570 -0.748 0.000 2.252 242 I HA -0.140 4.030 4.170 0.000 0.000 0.245 242 I C 2.878 178.747 176.117 -0.412 0.000 1.102 242 I CA 0.944 61.672 61.300 -0.954 0.000 1.385 242 I CB -0.398 36.929 38.000 -1.122 0.000 1.064 242 I HN 0.187 nan 8.210 nan 0.000 0.414 243 A N 0.454 123.096 122.820 -0.297 0.000 1.978 243 A HA -0.203 4.117 4.320 0.000 0.000 0.220 243 A C 2.302 179.828 177.584 -0.096 0.000 1.170 243 A CA 2.124 54.070 52.037 -0.152 0.000 0.636 243 A CB -0.598 18.322 19.000 -0.132 0.000 0.810 243 A HN 0.541 nan 8.150 nan 0.000 0.448 244 S N -1.370 114.258 115.700 -0.121 0.000 2.556 244 S HA 0.186 4.656 4.470 0.000 0.000 0.216 244 S C 0.540 175.133 174.600 -0.012 0.000 0.970 244 S CA -0.504 57.658 58.200 -0.063 0.000 0.912 244 S CB -0.067 63.087 63.200 -0.078 0.000 0.790 244 S HN 0.507 nan 8.310 nan 0.000 0.504 253 I N 0.000 120.591 120.570 0.036 0.000 2.984 253 I HA 0.000 4.170 4.170 0.000 0.000 0.288 253 I CA 0.000 61.305 61.300 0.008 0.000 1.566 253 I CB 0.000 37.968 38.000 -0.053 0.000 1.214 253 I HN 0.000 nan 8.210 nan 0.000 0.494