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 3bxp_1_B DATA FIRST_RESID 0 DATA SEQUENCE GXQVEQRTLN TAAHPFQITA YWLDQISDFE TAVDYPIXII CPGGGFTYHS DATA SEQUENCE GREEAPIATR XXAAGXHTVV LNYQLIVGDQ SVYPWALQQL GATIDWITTQ DATA SEQUENCE ASAHHVDCQR IILAGFSAGG HVVATYNGVA TQPELRTRYH LDHYQGQHAA DATA SEQUENCE IILGYPVIDL TAGFPTTSAA RNQITTDARL WAAQRLVTPA SKPAFVWQTA DATA SEQUENCE TDESVPPINS LKYVQAXLQH QVATAYHLFG SGIHGLALAX XXXXXXXXXX DATA SEQUENCE XLNDQAAIWP QLALRWLQEQ GLLA 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 0 G HA2 0.000 nan 3.960 nan 0.000 0.244 0 G HA3 0.000 3.960 3.960 0.001 0.000 0.244 0 G C 0.000 174.957 174.900 0.096 0.000 0.946 0 G CA 0.000 45.137 45.100 0.062 0.000 0.502 3 V N 1.707 121.658 119.914 0.062 0.000 2.439 3 V HA 0.423 4.543 4.120 0.001 0.000 0.282 3 V C -0.210 175.828 176.094 -0.094 0.000 1.039 3 V CA -0.256 61.984 62.300 -0.100 0.000 0.913 3 V CB 1.484 33.271 31.823 -0.059 0.000 0.983 3 V HN 0.709 nan 8.190 nan 0.000 0.460 4 E N 3.744 123.820 120.200 -0.206 0.000 2.216 4 E HA 0.389 4.740 4.350 0.001 0.000 0.260 4 E C -1.092 175.404 176.600 -0.173 0.000 0.880 4 E CA -0.745 55.619 56.400 -0.060 0.000 0.765 4 E CB 1.242 31.052 29.700 0.183 0.000 1.174 4 E HN 0.635 nan 8.360 nan 0.000 0.417 5 Q N 3.381 123.100 119.800 -0.135 0.000 2.230 5 Q HA 0.516 4.857 4.340 0.001 0.000 0.253 5 Q C -0.427 175.473 176.000 -0.166 0.000 0.919 5 Q CA -0.633 55.065 55.803 -0.176 0.000 0.908 5 Q CB 1.812 30.471 28.738 -0.133 0.000 1.245 5 Q HN 0.446 nan 8.270 nan 0.000 0.437 6 R N 0.762 121.111 120.500 -0.253 0.000 2.643 6 R HA 0.502 4.843 4.340 0.001 0.000 0.269 6 R C -1.025 175.060 176.300 -0.360 0.000 1.037 6 R CA -0.585 55.333 56.100 -0.305 0.000 0.894 6 R CB 1.894 31.912 30.300 -0.470 0.000 1.238 6 R HN 0.487 nan 8.270 nan 0.000 0.459 7 T N 3.062 117.418 114.554 -0.330 0.000 2.772 7 T HA 0.540 4.890 4.350 0.001 0.000 0.288 7 T C 0.334 174.754 174.700 -0.467 0.000 0.994 7 T CA -0.485 61.390 62.100 -0.374 0.000 0.951 7 T CB 0.842 69.569 68.868 -0.234 0.000 0.933 7 T HN 0.184 nan 8.240 nan 0.000 0.447 8 L N 3.076 123.834 121.223 -0.775 0.000 2.331 8 L HA 0.720 5.061 4.340 0.001 0.000 0.268 8 L C 0.114 176.596 176.870 -0.648 0.000 1.015 8 L CA -1.129 53.240 54.840 -0.786 0.000 0.807 8 L CB 1.303 42.705 42.059 -1.095 0.000 1.293 8 L HN 0.463 nan 8.230 nan 0.000 0.451 9 N N -0.517 118.043 118.700 -0.233 0.000 2.369 9 N HA 0.461 5.201 4.740 0.001 0.000 0.287 9 N C -1.565 174.088 175.510 0.238 0.000 1.067 9 N CA -0.180 52.901 53.050 0.050 0.000 0.888 9 N CB 2.356 40.846 38.487 0.006 0.000 1.616 9 N HN 0.590 nan 8.380 nan 0.000 0.482 10 T N 1.433 116.204 114.554 0.361 0.000 2.932 10 T HA 0.627 4.977 4.350 0.001 0.000 0.318 10 T C -0.480 174.416 174.700 0.327 0.000 1.265 10 T CA 0.438 62.752 62.100 0.358 0.000 1.036 10 T CB 0.686 69.820 68.868 0.443 0.000 1.209 10 T HN 1.074 nan 8.240 nan 0.000 0.484 11 A N 2.140 125.134 122.820 0.289 0.000 2.798 11 A HA 0.112 4.432 4.320 0.001 0.000 0.282 11 A C 1.363 179.105 177.584 0.264 0.000 1.464 11 A CA 1.909 54.127 52.037 0.303 0.000 0.844 11 A CB -2.437 16.836 19.000 0.455 0.000 1.006 11 A HN 2.716 nan 8.150 nan 0.000 0.577 12 A N -2.864 120.043 122.820 0.145 0.000 2.860 12 A HA -0.190 4.131 4.320 0.001 0.000 0.267 12 A C 0.092 177.565 177.584 -0.186 0.000 1.421 12 A CA 2.095 54.122 52.037 -0.017 0.000 0.831 12 A CB -2.500 16.450 19.000 -0.083 0.000 1.041 12 A HN 2.079 nan 8.150 nan 0.000 0.623 13 H N -0.908 118.126 119.070 -0.059 0.000 2.675 13 H HA 0.461 5.018 4.556 0.001 0.000 0.258 13 H C -2.792 172.612 175.328 0.127 0.000 1.271 13 H CA -1.485 54.518 56.048 -0.074 0.000 1.462 13 H CB 0.771 30.428 29.762 -0.176 0.000 1.467 13 H HN 0.265 nan 8.280 nan 0.000 0.501 14 P HA 0.103 nan 4.420 nan 0.000 0.269 14 P C -0.894 176.547 177.300 0.235 0.000 1.215 14 P CA -0.113 63.058 63.100 0.118 0.000 0.780 14 P CB 0.606 32.291 31.700 -0.025 0.000 0.898 15 F N -1.853 118.074 119.950 -0.039 0.000 2.678 15 F HA 0.462 4.989 4.527 0.000 0.000 0.308 15 F C -1.151 174.577 175.800 -0.120 0.000 1.118 15 F CA -1.279 56.686 58.000 -0.058 0.000 0.959 15 F CB 0.838 39.821 39.000 -0.029 0.000 1.305 15 F HN 0.065 nan 8.300 nan 0.000 0.443 16 Q N 3.636 123.397 119.800 -0.064 0.000 2.259 16 Q HA 0.670 5.010 4.340 0.001 0.000 0.249 16 Q C -0.357 175.553 176.000 -0.151 0.000 0.914 16 Q CA -0.492 55.200 55.803 -0.185 0.000 0.904 16 Q CB 2.552 31.200 28.738 -0.151 0.000 1.213 16 Q HN 0.899 nan 8.270 nan 0.000 0.428 17 I N -2.206 118.212 120.570 -0.254 0.000 2.865 17 I HA 0.633 4.803 4.170 0.001 0.000 0.302 17 I C -0.853 175.099 176.117 -0.275 0.000 1.140 17 I CA -0.791 60.375 61.300 -0.224 0.000 1.021 17 I CB 2.753 40.591 38.000 -0.271 0.000 1.233 17 I HN 0.203 nan 8.210 nan 0.000 0.427 18 T N 3.625 118.022 114.554 -0.262 0.000 2.812 18 T HA 0.732 5.082 4.350 0.001 0.000 0.282 18 T C -0.320 174.061 174.700 -0.532 0.000 0.990 18 T CA -0.491 61.364 62.100 -0.408 0.000 0.960 18 T CB 1.519 70.135 68.868 -0.421 0.000 0.948 18 T HN 0.841 nan 8.240 nan 0.000 0.438 19 A N 3.058 125.496 122.820 -0.636 0.000 2.305 19 A HA 0.732 5.052 4.320 0.001 0.000 0.322 19 A C -1.330 175.604 177.584 -1.084 0.000 1.187 19 A CA -0.583 50.939 52.037 -0.858 0.000 0.825 19 A CB 0.360 18.734 19.000 -1.042 0.000 1.164 19 A HN 0.852 nan 8.150 nan 0.000 0.498 20 Y N 0.830 120.753 120.300 -0.628 0.000 2.464 20 Y HA 0.344 4.894 4.550 0.000 0.000 0.326 20 Y C -0.845 174.898 175.900 -0.262 0.000 0.969 20 Y CA -0.235 57.652 58.100 -0.354 0.000 1.270 20 Y CB 0.909 39.273 38.460 -0.160 0.000 1.103 20 Y HN 0.713 nan 8.280 nan 0.000 0.491 21 W N 5.266 126.638 121.300 0.121 0.000 2.342 21 W HA 0.422 5.082 4.660 0.000 0.000 0.310 21 W C -0.391 176.315 176.519 0.312 0.000 1.128 21 W CA -0.900 56.536 57.345 0.151 0.000 1.322 21 W CB 0.681 30.018 29.460 -0.203 0.000 1.251 21 W HN 0.289 nan 8.180 nan 0.000 0.439 22 L N 5.239 126.901 121.223 0.732 0.000 2.455 22 L HA 0.081 4.422 4.340 0.001 0.000 0.272 22 L C 0.343 177.486 176.870 0.456 0.000 1.174 22 L CA 0.325 55.364 54.840 0.333 0.000 0.869 22 L CB -0.139 41.837 42.059 -0.138 0.000 1.130 22 L HN 0.322 nan 8.230 nan 0.000 0.474 23 D N 3.660 124.243 120.400 0.305 0.000 2.399 23 D HA 0.060 4.701 4.640 0.001 0.000 0.241 23 D C 0.130 176.636 176.300 0.342 0.000 1.133 23 D CA -0.060 54.115 54.000 0.291 0.000 0.890 23 D CB 0.474 41.377 40.800 0.173 0.000 1.201 23 D HN 0.457 nan 8.370 nan 0.000 0.432 24 Q N 0.871 120.832 119.800 0.269 0.000 2.417 24 Q HA 0.107 4.447 4.340 0.001 0.000 0.241 24 Q C 1.527 177.594 176.000 0.113 0.000 1.008 24 Q CA -0.153 55.749 55.803 0.164 0.000 0.901 24 Q CB 0.908 29.653 28.738 0.012 0.000 1.259 24 Q HN 0.568 nan 8.270 nan 0.000 0.489 25 I N -2.298 118.326 120.570 0.090 0.000 2.676 25 I HA -0.008 4.162 4.170 0.001 0.000 0.259 25 I C 0.695 176.830 176.117 0.030 0.000 1.194 25 I CA 0.608 61.945 61.300 0.062 0.000 1.473 25 I CB 0.238 38.272 38.000 0.057 0.000 1.096 25 I HN 0.230 nan 8.210 nan 0.000 0.443 26 S N 0.142 115.842 115.700 0.000 0.000 2.536 26 S HA 0.483 4.953 4.470 0.001 0.000 0.271 26 S C 0.338 174.859 174.600 -0.131 0.000 1.134 26 S CA 0.154 58.333 58.200 -0.035 0.000 0.897 26 S CB 1.616 64.834 63.200 0.029 0.000 1.094 26 S HN 0.363 nan 8.310 nan 0.000 0.473 27 D N 2.009 122.220 120.400 -0.316 0.000 2.348 27 D HA 0.131 4.771 4.640 0.001 0.000 0.216 27 D C 0.800 176.785 176.300 -0.525 0.000 0.970 27 D CA 0.875 54.578 54.000 -0.494 0.000 0.889 27 D CB -0.362 39.981 40.800 -0.762 0.000 0.912 27 D HN 0.531 nan 8.370 nan 0.000 0.524 28 F N 0.107 120.052 119.950 -0.009 0.000 2.682 28 F HA 0.289 4.817 4.527 0.000 0.000 0.308 28 F C 0.902 176.684 175.800 -0.030 0.000 1.093 28 F CA -0.703 57.288 58.000 -0.016 0.000 1.244 28 F CB 0.606 39.602 39.000 -0.007 0.000 1.052 28 F HN -0.068 nan 8.300 nan 0.000 0.573 29 E N 0.495 120.736 120.200 0.068 0.000 2.318 29 E HA 0.179 4.529 4.350 0.001 0.000 0.265 29 E C 0.145 176.717 176.600 -0.046 0.000 1.069 29 E CA -0.125 56.284 56.400 0.016 0.000 0.893 29 E CB 0.913 30.608 29.700 -0.010 0.000 1.076 29 E HN -0.095 nan 8.360 nan 0.000 0.414 30 T N 1.443 115.968 114.554 -0.049 0.000 2.934 30 T HA 0.150 4.500 4.350 0.001 0.000 0.306 30 T C 0.165 174.766 174.700 -0.164 0.000 1.042 30 T CA -0.082 61.965 62.100 -0.088 0.000 1.145 30 T CB 0.415 69.247 68.868 -0.059 0.000 0.982 30 T HN 0.485 nan 8.240 nan 0.000 0.544 31 A N 3.369 126.032 122.820 -0.262 0.000 2.425 31 A HA 0.452 4.773 4.320 0.001 0.000 0.249 31 A C 0.086 177.485 177.584 -0.307 0.000 1.084 31 A CA -0.517 51.251 52.037 -0.448 0.000 0.781 31 A CB 0.295 18.784 19.000 -0.852 0.000 1.019 31 A HN 0.679 nan 8.150 nan 0.000 0.490 32 V N 3.724 123.423 119.914 -0.359 0.000 2.350 32 V HA 0.180 4.300 4.120 0.001 0.000 0.276 32 V C -0.549 175.260 176.094 -0.475 0.000 1.028 32 V CA -0.691 61.411 62.300 -0.330 0.000 0.860 32 V CB 1.218 32.873 31.823 -0.281 0.000 0.990 32 V HN 0.843 nan 8.190 nan 0.000 0.453 33 D N 4.352 124.609 120.400 -0.238 0.000 2.325 33 D HA 0.253 4.894 4.640 0.001 0.000 0.251 33 D C -0.466 175.790 176.300 -0.074 0.000 1.196 33 D CA 0.177 54.109 54.000 -0.113 0.000 0.866 33 D CB 0.785 41.593 40.800 0.014 0.000 1.101 33 D HN 0.370 nan 8.370 nan 0.000 0.476 34 Y N 2.325 122.692 120.300 0.112 0.000 2.299 34 Y HA 0.263 4.813 4.550 0.000 0.000 0.326 34 Y C -1.630 174.338 175.900 0.113 0.000 1.164 34 Y CA -2.676 55.427 58.100 0.004 0.000 1.234 34 Y CB 0.098 38.377 38.460 -0.302 0.000 1.219 34 Y HN 0.214 nan 8.280 nan 0.000 0.497 35 P HA 0.151 nan 4.420 nan 0.000 0.271 35 P C -0.504 176.967 177.300 0.284 0.000 1.238 35 P CA 0.071 63.310 63.100 0.232 0.000 0.794 35 P CB 0.970 32.766 31.700 0.161 0.000 0.959 39 I N 5.041 125.689 120.570 0.129 0.000 2.312 39 I HA 0.324 4.494 4.170 0.001 0.000 0.290 39 I C -0.335 175.881 176.117 0.166 0.000 1.008 39 I CA -0.405 61.008 61.300 0.188 0.000 1.226 39 I CB 1.293 39.431 38.000 0.231 0.000 1.371 39 I HN 0.518 nan 8.210 nan 0.000 0.468 40 C N 8.453 127.846 119.300 0.156 0.000 2.225 40 C HA 0.360 4.820 4.460 0.001 0.000 0.328 40 C C -1.929 173.241 174.990 0.300 0.000 1.187 40 C CA -1.416 57.735 59.018 0.222 0.000 1.665 40 C CB -0.311 27.453 27.740 0.040 0.000 2.253 40 C HN 0.459 nan 8.230 nan 0.000 0.497 41 P HA 0.232 nan 4.420 nan 0.000 0.273 41 P C 0.543 177.957 177.300 0.189 0.000 1.250 41 P CA 0.320 63.563 63.100 0.237 0.000 0.793 41 P CB 0.546 32.324 31.700 0.130 0.000 1.011 42 G N -0.709 108.143 108.800 0.086 0.000 2.489 42 G HA2 0.421 4.382 3.960 0.001 0.000 0.271 42 G HA3 0.421 4.382 3.960 0.001 0.000 0.271 42 G C 0.487 175.193 174.900 -0.324 0.000 1.427 42 G CA -0.230 44.824 45.100 -0.078 0.000 1.057 42 G HN 0.810 nan 8.290 nan 0.000 0.532 43 G N -3.228 105.227 108.800 -0.575 0.000 2.200 43 G HA2 0.354 4.314 3.960 0.001 0.000 0.145 43 G HA3 0.354 4.314 3.960 0.001 0.000 0.145 43 G C 1.201 175.669 174.900 -0.719 0.000 1.021 43 G CA 0.744 45.091 45.100 -1.255 0.000 0.720 43 G HN 2.354 nan 8.290 nan 0.000 0.494 44 G N -0.215 108.292 108.800 -0.487 0.000 2.258 44 G HA2 -0.093 3.867 3.960 0.001 0.000 0.274 44 G HA3 -0.093 3.867 3.960 0.001 0.000 0.274 44 G C 0.883 175.864 174.900 0.135 0.000 1.021 44 G CA 0.844 45.825 45.100 -0.199 0.000 0.798 44 G HN 1.809 nan 8.290 nan 0.000 0.507 45 F N -2.703 117.277 119.950 0.050 0.000 2.914 45 F HA -0.293 4.235 4.527 0.000 0.000 0.304 45 F C 1.989 177.788 175.800 -0.002 0.000 0.712 45 F CA 2.527 60.565 58.000 0.063 0.000 1.211 45 F CB -2.249 36.813 39.000 0.103 0.000 1.515 45 F HN 0.813 nan 8.300 nan 0.000 0.350 46 T N -3.446 111.166 114.554 0.097 0.000 2.971 46 T HA 0.407 4.757 4.350 0.001 0.000 0.252 46 T C 0.072 174.820 174.700 0.082 0.000 1.022 46 T CA 0.810 62.976 62.100 0.109 0.000 0.980 46 T CB 0.375 69.358 68.868 0.192 0.000 1.044 46 T HN 0.563 nan 8.240 nan 0.000 0.501 47 Y N -0.360 119.844 120.300 -0.160 0.000 2.744 47 Y HA 0.741 5.292 4.550 0.001 0.000 0.330 47 Y C -1.550 174.124 175.900 -0.375 0.000 1.263 47 Y CA -1.997 55.956 58.100 -0.246 0.000 1.065 47 Y CB 0.671 39.073 38.460 -0.096 0.000 1.306 47 Y HN 0.031 nan 8.280 nan 0.000 0.459 48 H N 0.338 119.417 119.070 0.015 0.000 2.638 48 H HA 0.502 5.058 4.556 0.001 0.000 0.317 48 H C -0.588 174.773 175.328 0.055 0.000 1.006 48 H CA -0.784 55.186 56.048 -0.130 0.000 1.222 48 H CB 1.696 31.378 29.762 -0.133 0.000 1.419 48 H HN 0.751 nan 8.280 nan 0.000 0.489 49 S N 2.145 117.865 115.700 0.033 0.000 2.549 49 S HA 0.197 4.668 4.470 0.001 0.000 0.283 49 S C 1.319 176.009 174.600 0.150 0.000 1.320 49 S CA 0.137 58.454 58.200 0.194 0.000 1.058 49 S CB 0.387 63.644 63.200 0.094 0.000 0.882 49 S HN 0.900 nan 8.310 nan 0.000 0.498 50 G N 3.710 112.598 108.800 0.146 0.000 2.727 50 G HA2 0.057 4.017 3.960 0.001 0.000 0.207 50 G HA3 0.057 4.017 3.960 0.001 0.000 0.207 50 G C 1.242 176.171 174.900 0.048 0.000 1.060 50 G CA -0.182 44.966 45.100 0.079 0.000 0.814 50 G HN 0.690 nan 8.290 nan 0.000 0.576 51 R N 0.567 121.104 120.500 0.063 0.000 2.083 51 R HA -0.086 4.254 4.340 0.001 0.000 0.237 51 R C 2.059 178.372 176.300 0.021 0.000 1.137 51 R CA 1.960 58.082 56.100 0.036 0.000 0.951 51 R CB 0.029 30.355 30.300 0.042 0.000 0.851 51 R HN 0.268 nan 8.270 nan 0.000 0.434 52 E N -0.291 119.927 120.200 0.030 0.000 2.190 52 E HA -0.072 4.278 4.350 0.001 0.000 0.191 52 E C 1.754 178.317 176.600 -0.061 0.000 0.978 52 E CA 0.851 57.263 56.400 0.019 0.000 0.839 52 E CB 0.175 29.925 29.700 0.085 0.000 0.787 52 E HN 0.329 nan 8.360 nan 0.000 0.473 53 E N 0.792 120.942 120.200 -0.083 0.000 2.072 53 E HA -0.067 4.284 4.350 0.001 0.000 0.191 53 E C 1.922 178.475 176.600 -0.078 0.000 0.985 53 E CA 1.200 57.524 56.400 -0.126 0.000 0.801 53 E CB -0.339 29.334 29.700 -0.045 0.000 0.750 53 E HN 0.270 nan 8.360 nan 0.000 0.452 54 A N 1.365 124.153 122.820 -0.053 0.000 1.877 54 A HA -0.106 4.215 4.320 0.001 0.000 0.216 54 A C -0.275 177.249 177.584 -0.100 0.000 1.186 54 A CA 1.432 53.422 52.037 -0.078 0.000 0.620 54 A CB -1.624 17.345 19.000 -0.052 0.000 0.822 54 A HN 0.180 nan 8.150 nan 0.000 0.443 55 P HA -0.123 nan 4.420 nan 0.000 0.215 55 P C 1.402 178.647 177.300 -0.092 0.000 1.153 55 P CA 0.929 63.982 63.100 -0.080 0.000 0.853 55 P CB -0.165 31.503 31.700 -0.054 0.000 0.788 56 I N -0.466 120.064 120.570 -0.067 0.000 2.163 56 I HA -0.288 3.882 4.170 0.001 0.000 0.243 56 I C 2.373 178.456 176.117 -0.057 0.000 1.085 56 I CA 1.600 62.875 61.300 -0.042 0.000 1.347 56 I CB -0.883 37.128 38.000 0.018 0.000 1.044 56 I HN -0.082 nan 8.210 nan 0.000 0.408 57 A N 0.399 123.171 122.820 -0.080 0.000 1.883 57 A HA -0.245 4.076 4.320 0.001 0.000 0.217 57 A C 2.388 179.874 177.584 -0.163 0.000 1.186 57 A CA 2.672 54.635 52.037 -0.124 0.000 0.624 57 A CB -1.206 17.655 19.000 -0.231 0.000 0.822 57 A HN 0.406 nan 8.150 nan 0.000 0.444 58 T N -0.493 113.954 114.554 -0.177 0.000 2.684 58 T HA -0.083 4.268 4.350 0.001 0.000 0.267 58 T C 1.390 176.009 174.700 -0.136 0.000 1.036 58 T CA 1.476 63.478 62.100 -0.163 0.000 1.148 58 T CB -0.252 68.531 68.868 -0.142 0.000 0.863 58 T HN 0.523 nan 8.240 nan 0.000 0.436 63 A N 0.196 122.950 122.820 -0.111 0.000 2.208 63 A HA 0.516 4.836 4.320 0.001 0.000 0.209 63 A C 1.730 179.250 177.584 -0.107 0.000 1.161 63 A CA 1.516 53.496 52.037 -0.095 0.000 0.782 63 A CB -0.770 18.183 19.000 -0.079 0.000 0.816 63 A HN 2.482 nan 8.150 nan 0.000 0.477 67 T N -1.193 113.476 114.554 0.193 0.000 2.909 67 T HA 0.703 5.054 4.350 0.001 0.000 0.299 67 T C -0.908 173.849 174.700 0.094 0.000 1.073 67 T CA -0.753 61.431 62.100 0.140 0.000 0.999 67 T CB 1.839 70.765 68.868 0.098 0.000 1.098 67 T HN 0.242 nan 8.240 nan 0.000 0.477 68 V N 2.308 122.269 119.914 0.080 0.000 2.638 68 V HA 0.567 4.688 4.120 0.001 0.000 0.306 68 V C -0.429 175.712 176.094 0.079 0.000 1.052 68 V CA -0.836 61.473 62.300 0.015 0.000 0.885 68 V CB 2.043 33.872 31.823 0.010 0.000 0.999 68 V HN 0.945 nan 8.190 nan 0.000 0.424 69 V N 5.731 125.686 119.914 0.069 0.000 2.394 69 V HA 0.439 4.560 4.120 0.001 0.000 0.282 69 V C -0.349 175.748 176.094 0.004 0.000 1.031 69 V CA -0.527 61.814 62.300 0.069 0.000 0.881 69 V CB 1.549 33.435 31.823 0.104 0.000 0.982 69 V HN 0.645 nan 8.190 nan 0.000 0.451 70 L N 5.465 126.705 121.223 0.028 0.000 2.277 70 L HA 0.583 4.924 4.340 0.001 0.000 0.284 70 L C -0.022 176.816 176.870 -0.053 0.000 1.028 70 L CA -0.058 54.803 54.840 0.034 0.000 0.835 70 L CB 0.955 43.053 42.059 0.066 0.000 1.215 70 L HN 0.498 nan 8.230 nan 0.000 0.425 71 N N 4.876 123.445 118.700 -0.219 0.000 2.807 71 N HA 0.141 4.881 4.740 0.001 0.000 0.259 71 N C -0.821 174.453 175.510 -0.394 0.000 1.149 71 N CA -0.124 52.492 53.050 -0.722 0.000 1.042 71 N CB -0.239 37.714 38.487 -0.889 0.000 1.367 71 N HN 0.559 nan 8.380 nan 0.000 0.516 72 Y N -0.626 119.677 120.300 0.005 0.000 2.330 72 Y HA 0.297 4.848 4.550 0.001 0.000 0.341 72 Y C 1.055 177.079 175.900 0.208 0.000 1.278 72 Y CA -1.291 56.831 58.100 0.036 0.000 1.453 72 Y CB 0.217 38.658 38.460 -0.030 0.000 1.342 72 Y HN 0.231 nan 8.280 nan 0.000 0.590 73 Q N 1.283 121.265 119.800 0.302 0.000 2.304 73 Q HA 0.191 4.531 4.340 0.001 0.000 0.315 73 Q C -1.372 174.791 176.000 0.272 0.000 1.075 73 Q CA 0.634 56.592 55.803 0.258 0.000 0.988 73 Q CB 0.010 28.894 28.738 0.243 0.000 1.146 73 Q HN 0.759 nan 8.270 nan 0.000 0.383 74 L N 4.066 125.384 121.223 0.159 0.000 2.299 74 L HA 0.431 4.772 4.340 0.001 0.000 0.268 74 L C 1.198 178.136 176.870 0.115 0.000 1.012 74 L CA -0.918 53.992 54.840 0.116 0.000 0.816 74 L CB 0.826 42.857 42.059 -0.046 0.000 1.355 74 L HN 0.806 nan 8.230 nan 0.000 0.457 75 I N -0.760 119.874 120.570 0.106 0.000 3.684 75 I HA 0.064 4.234 4.170 0.001 0.000 0.304 75 I C 0.714 176.872 176.117 0.068 0.000 1.278 75 I CA -0.288 61.062 61.300 0.083 0.000 1.272 75 I CB -0.117 37.924 38.000 0.068 0.000 1.029 75 I HN 0.295 nan 8.210 nan 0.000 0.458 76 V N 1.166 121.115 119.914 0.058 0.000 2.814 76 V HA 0.314 4.435 4.120 0.001 0.000 0.307 76 V C 1.277 177.395 176.094 0.039 0.000 1.089 76 V CA 0.162 62.488 62.300 0.042 0.000 1.212 76 V CB -0.310 31.532 31.823 0.030 0.000 0.912 76 V HN 0.779 nan 8.190 nan 0.000 0.497 77 G N 2.520 111.338 108.800 0.029 0.000 2.221 77 G HA2 -0.260 3.700 3.960 0.001 0.000 0.265 77 G HA3 -0.260 3.700 3.960 0.001 0.000 0.265 77 G C 0.248 175.164 174.900 0.028 0.000 1.041 77 G CA 0.911 46.024 45.100 0.022 0.000 0.807 77 G HN 2.296 nan 8.290 nan 0.000 0.502 78 D N -1.314 119.108 120.400 0.037 0.000 2.705 78 D HA -0.148 4.492 4.640 0.001 0.000 0.240 78 D C 0.501 176.839 176.300 0.063 0.000 1.137 78 D CA 1.958 55.984 54.000 0.044 0.000 0.677 78 D CB -0.962 39.859 40.800 0.035 0.000 1.049 78 D HN 0.919 nan 8.370 nan 0.000 0.427 79 Q N -0.358 119.489 119.800 0.079 0.000 2.359 79 Q HA 0.728 5.068 4.340 0.001 0.000 0.275 79 Q C -0.212 175.873 176.000 0.142 0.000 1.082 79 Q CA -0.966 54.912 55.803 0.125 0.000 0.849 79 Q CB 1.853 30.665 28.738 0.124 0.000 1.377 79 Q HN 0.123 nan 8.270 nan 0.000 0.452 80 S N -0.180 115.653 115.700 0.222 0.000 2.690 80 S HA 0.256 4.727 4.470 0.001 0.000 0.291 80 S C 0.845 175.574 174.600 0.216 0.000 1.138 80 S CA -0.682 57.626 58.200 0.179 0.000 1.013 80 S CB 1.590 64.898 63.200 0.180 0.000 1.053 80 S HN 0.444 nan 8.310 nan 0.000 0.539 81 V N 0.275 120.191 119.914 0.003 0.000 2.535 81 V HA 0.047 4.167 4.120 0.001 0.000 0.246 81 V C -0.366 175.548 176.094 -0.301 0.000 1.045 81 V CA 1.332 63.531 62.300 -0.169 0.000 1.058 81 V CB -0.444 31.048 31.823 -0.552 0.000 0.689 81 V HN 0.688 nan 8.190 nan 0.000 0.461 82 Y N -0.093 120.134 120.300 -0.121 0.000 2.528 82 Y HA 0.452 5.002 4.550 0.000 0.000 0.335 82 Y C -1.635 173.838 175.900 -0.711 0.000 1.093 82 Y CA -2.502 55.402 58.100 -0.326 0.000 1.134 82 Y CB 0.852 39.175 38.460 -0.227 0.000 1.253 82 Y HN -0.114 nan 8.280 nan 0.000 0.478 83 P HA -0.027 nan 4.420 nan 0.000 0.249 83 P C 0.364 177.478 177.300 -0.310 0.000 1.229 83 P CA 0.655 63.526 63.100 -0.382 0.000 0.788 83 P CB -0.040 31.511 31.700 -0.249 0.000 1.072 84 W N 1.626 122.895 121.300 -0.051 0.000 2.338 84 W HA -0.111 4.549 4.660 0.000 0.000 0.304 84 W C 2.605 179.057 176.519 -0.112 0.000 1.212 84 W CA 0.776 58.024 57.345 -0.162 0.000 1.264 84 W CB -1.646 27.575 29.460 -0.398 0.000 1.142 84 W HN -0.047 nan 8.180 nan 0.000 0.512 85 A N 0.809 123.642 122.820 0.023 0.000 1.940 85 A HA -0.165 4.155 4.320 0.001 0.000 0.219 85 A C 1.984 179.553 177.584 -0.024 0.000 1.176 85 A CA 1.615 53.626 52.037 -0.044 0.000 0.631 85 A CB -1.008 17.869 19.000 -0.205 0.000 0.814 85 A HN 0.367 nan 8.150 nan 0.000 0.446 86 L N -1.086 120.194 121.223 0.096 0.000 2.046 86 L HA -0.262 4.078 4.340 0.001 0.000 0.208 86 L C 2.887 179.853 176.870 0.159 0.000 1.077 86 L CA 1.696 56.641 54.840 0.175 0.000 0.747 86 L CB -0.663 41.480 42.059 0.140 0.000 0.896 86 L HN 0.471 nan 8.230 nan 0.000 0.432 87 Q N -0.386 119.497 119.800 0.138 0.000 2.084 87 Q HA -0.241 4.100 4.340 0.001 0.000 0.202 87 Q C 2.275 178.198 176.000 -0.127 0.000 0.978 87 Q CA 1.451 57.357 55.803 0.173 0.000 0.844 87 Q CB -0.121 28.803 28.738 0.310 0.000 0.898 87 Q HN 0.555 nan 8.270 nan 0.000 0.426 88 Q N 0.053 119.715 119.800 -0.231 0.000 2.119 88 Q HA -0.153 4.187 4.340 0.001 0.000 0.201 88 Q C 2.049 177.708 176.000 -0.569 0.000 0.972 88 Q CA 0.865 56.259 55.803 -0.682 0.000 0.847 88 Q CB -0.100 27.998 28.738 -1.066 0.000 0.903 88 Q HN 0.238 nan 8.270 nan 0.000 0.433 89 L N 0.484 121.470 121.223 -0.395 0.000 2.056 89 L HA -0.004 4.336 4.340 0.001 0.000 0.207 89 L C 2.069 178.691 176.870 -0.413 0.000 1.078 89 L CA 2.237 56.827 54.840 -0.417 0.000 0.749 89 L CB -1.149 40.574 42.059 -0.561 0.000 0.901 89 L HN 0.161 nan 8.230 nan 0.000 0.433 90 G N -0.832 107.773 108.800 -0.324 0.000 2.440 90 G HA2 -0.285 3.676 3.960 0.001 0.000 0.218 90 G HA3 -0.285 3.676 3.960 0.001 0.000 0.218 90 G C 1.599 176.162 174.900 -0.562 0.000 1.154 90 G CA 0.916 45.862 45.100 -0.257 0.000 0.767 90 G HN 0.643 nan 8.290 nan 0.000 0.552 91 A N 0.051 122.379 122.820 -0.820 0.000 1.972 91 A HA 0.018 4.338 4.320 0.001 0.000 0.219 91 A C 2.514 180.151 177.584 0.089 0.000 1.169 91 A CA 2.387 54.198 52.037 -0.378 0.000 0.635 91 A CB -0.696 18.269 19.000 -0.058 0.000 0.810 91 A HN 0.315 nan 8.150 nan 0.000 0.446 92 T N 0.097 114.697 114.554 0.077 0.000 2.812 92 T HA -0.005 4.346 4.350 0.001 0.000 0.264 92 T C 1.795 176.648 174.700 0.255 0.000 1.042 92 T CA 1.283 63.523 62.100 0.233 0.000 1.140 92 T CB -0.342 68.615 68.868 0.148 0.000 0.870 92 T HN 0.419 nan 8.240 nan 0.000 0.445 93 I N 1.559 122.200 120.570 0.119 0.000 2.163 93 I HA -0.204 3.966 4.170 0.001 0.000 0.243 93 I C 2.653 178.895 176.117 0.209 0.000 1.085 93 I CA 1.385 62.778 61.300 0.156 0.000 1.347 93 I CB -0.345 37.731 38.000 0.127 0.000 1.044 93 I HN 0.261 nan 8.210 nan 0.000 0.408 94 D N 0.172 120.702 120.400 0.217 0.000 2.104 94 D HA -0.280 4.360 4.640 0.001 0.000 0.194 94 D C 2.037 178.499 176.300 0.269 0.000 0.994 94 D CA 1.519 55.674 54.000 0.258 0.000 0.830 94 D CB -0.180 40.821 40.800 0.334 0.000 0.959 94 D HN 0.434 nan 8.370 nan 0.000 0.452 95 W N 1.473 122.857 121.300 0.140 0.000 2.338 95 W HA -0.151 4.509 4.660 0.001 0.000 0.304 95 W C 2.323 178.935 176.519 0.154 0.000 1.212 95 W CA 1.376 58.804 57.345 0.139 0.000 1.264 95 W CB -0.541 28.998 29.460 0.133 0.000 1.142 95 W HN -0.041 nan 8.180 nan 0.000 0.512 96 I N 0.543 121.240 120.570 0.213 0.000 2.208 96 I HA -0.393 3.777 4.170 0.001 0.000 0.245 96 I C 2.732 178.821 176.117 -0.047 0.000 1.097 96 I CA 2.143 63.485 61.300 0.070 0.000 1.363 96 I CB -1.070 37.075 38.000 0.242 0.000 1.051 96 I HN 0.135 nan 8.210 nan 0.000 0.413 97 T N -2.106 112.464 114.554 0.026 0.000 2.788 97 T HA -0.210 4.140 4.350 0.001 0.000 0.268 97 T C 1.884 176.536 174.700 -0.079 0.000 1.044 97 T CA 1.788 63.891 62.100 0.006 0.000 1.139 97 T CB -1.127 67.779 68.868 0.064 0.000 0.867 97 T HN 0.511 nan 8.240 nan 0.000 0.454 98 T N -0.651 113.824 114.554 -0.131 0.000 2.995 98 T HA -0.013 4.338 4.350 0.001 0.000 0.269 98 T C 1.817 176.338 174.700 -0.298 0.000 1.091 98 T CA 0.552 62.548 62.100 -0.172 0.000 1.128 98 T CB -0.292 68.494 68.868 -0.137 0.000 0.891 98 T HN 0.308 nan 8.240 nan 0.000 0.492 99 Q N 0.076 119.617 119.800 -0.433 0.000 2.319 99 Q HA 0.471 4.811 4.340 0.001 0.000 0.202 99 Q C 2.282 178.011 176.000 -0.452 0.000 0.896 99 Q CA 0.565 56.053 55.803 -0.526 0.000 0.942 99 Q CB 0.105 28.390 28.738 -0.756 0.000 1.083 99 Q HN 0.716 nan 8.270 nan 0.000 0.510 100 A N 0.482 123.135 122.820 -0.279 0.000 1.902 100 A HA -0.126 4.194 4.320 0.001 0.000 0.217 100 A C 2.349 179.801 177.584 -0.220 0.000 1.181 100 A CA 1.725 53.652 52.037 -0.183 0.000 0.623 100 A CB -0.197 18.762 19.000 -0.067 0.000 0.818 100 A HN 0.258 nan 8.150 nan 0.000 0.443 101 S N -0.507 115.051 115.700 -0.236 0.000 2.395 101 S HA 0.104 4.574 4.470 0.001 0.000 0.225 101 S C 2.273 176.592 174.600 -0.468 0.000 1.027 101 S CA 0.878 58.940 58.200 -0.231 0.000 0.965 101 S CB -0.314 62.795 63.200 -0.152 0.000 0.812 101 S HN 0.763 nan 8.310 nan 0.000 0.482 102 A N 0.939 123.409 122.820 -0.584 0.000 1.930 102 A HA -0.107 4.214 4.320 0.001 0.000 0.217 102 A C 1.544 178.330 177.584 -1.329 0.000 1.175 102 A CA 1.274 52.797 52.037 -0.857 0.000 0.627 102 A CB -0.399 18.090 19.000 -0.852 0.000 0.815 102 A HN 0.565 nan 8.150 nan 0.000 0.443 103 H N -2.413 116.105 119.070 -0.919 0.000 3.058 103 H HA 0.150 4.707 4.556 0.000 0.000 0.266 103 H C -0.696 174.354 175.328 -0.463 0.000 1.135 103 H CA 0.151 55.667 56.048 -0.886 0.000 1.174 103 H CB 0.316 29.217 29.762 -1.436 0.000 1.581 103 H HN 0.642 nan 8.280 nan 0.000 0.553 104 H N -0.509 118.500 119.070 -0.101 0.000 3.025 104 H HA -0.099 4.458 4.556 0.001 0.000 0.350 104 H C -0.566 174.873 175.328 0.184 0.000 1.201 104 H CA 0.301 56.347 56.048 -0.004 0.000 1.164 104 H CB -2.277 27.455 29.762 -0.051 0.000 1.593 104 H HN 0.021 nan 8.280 nan 0.000 0.420 105 V N 1.481 121.507 119.914 0.188 0.000 2.417 105 V HA 0.142 4.263 4.120 0.001 0.000 0.291 105 V C 0.817 177.025 176.094 0.190 0.000 1.024 105 V CA -0.692 61.778 62.300 0.283 0.000 0.861 105 V CB 2.336 34.267 31.823 0.180 0.000 0.985 105 V HN 0.407 nan 8.190 nan 0.000 0.436 106 D N 3.095 123.624 120.400 0.214 0.000 2.374 106 D HA 0.138 4.779 4.640 0.001 0.000 0.240 106 D C 0.760 177.147 176.300 0.146 0.000 1.229 106 D CA -0.169 53.916 54.000 0.142 0.000 0.895 106 D CB 1.052 41.928 40.800 0.127 0.000 1.046 106 D HN 0.611 nan 8.370 nan 0.000 0.498 107 C N 2.985 122.354 119.300 0.115 0.000 2.539 107 C HA 0.029 4.489 4.460 0.001 0.000 0.271 107 C C 1.941 176.995 174.990 0.107 0.000 1.412 107 C CA -0.172 58.916 59.018 0.117 0.000 1.729 107 C CB -0.540 27.256 27.740 0.095 0.000 1.739 107 C HN 0.595 nan 8.230 nan 0.000 0.570 108 Q N 0.600 120.454 119.800 0.091 0.000 2.403 108 Q HA 0.111 4.452 4.340 0.001 0.000 0.203 108 Q C 0.810 176.863 176.000 0.088 0.000 0.932 108 Q CA 0.653 56.503 55.803 0.078 0.000 0.945 108 Q CB -0.041 28.730 28.738 0.056 0.000 1.045 108 Q HN 0.671 nan 8.270 nan 0.000 0.511 109 R N 0.353 120.921 120.500 0.115 0.000 2.718 109 R HA 0.409 4.749 4.340 0.001 0.000 0.307 109 R C -0.584 175.816 176.300 0.167 0.000 1.244 109 R CA -0.141 56.035 56.100 0.127 0.000 1.348 109 R CB 0.636 31.005 30.300 0.116 0.000 1.304 109 R HN 0.037 nan 8.270 nan 0.000 0.663 110 I N 2.093 122.771 120.570 0.179 0.000 2.325 110 I HA 0.326 4.496 4.170 0.001 0.000 0.291 110 I C -0.005 176.251 176.117 0.231 0.000 1.019 110 I CA -0.508 60.916 61.300 0.208 0.000 1.302 110 I CB 1.147 39.275 38.000 0.214 0.000 1.401 110 I HN 0.108 nan 8.210 nan 0.000 0.485 111 I N 7.169 127.870 120.570 0.219 0.000 2.406 111 I HA 0.368 4.538 4.170 0.001 0.000 0.290 111 I C -0.440 175.785 176.117 0.181 0.000 0.999 111 I CA -0.480 60.959 61.300 0.232 0.000 1.124 111 I CB 1.526 39.664 38.000 0.229 0.000 1.289 111 I HN 0.311 nan 8.210 nan 0.000 0.441 112 L N 5.893 127.204 121.223 0.146 0.000 2.289 112 L HA 0.810 5.150 4.340 0.001 0.000 0.285 112 L C 0.073 176.958 176.870 0.024 0.000 1.049 112 L CA -0.582 54.276 54.840 0.031 0.000 0.804 112 L CB 1.424 43.413 42.059 -0.115 0.000 1.195 112 L HN 0.673 nan 8.230 nan 0.000 0.428 113 A N 2.138 124.961 122.820 0.005 0.000 2.343 113 A HA 0.842 5.162 4.320 0.001 0.000 0.308 113 A C -0.194 177.244 177.584 -0.245 0.000 1.092 113 A CA -0.378 51.608 52.037 -0.085 0.000 0.751 113 A CB 1.618 20.697 19.000 0.132 0.000 1.203 113 A HN 0.775 nan 8.150 nan 0.000 0.452 114 G N 0.714 109.167 108.800 -0.578 0.000 2.542 114 G HA2 0.669 4.630 3.960 0.001 0.000 0.311 114 G HA3 0.669 4.630 3.960 0.001 0.000 0.311 114 G C -1.304 172.965 174.900 -1.051 0.000 1.298 114 G CA -0.440 44.328 45.100 -0.555 0.000 0.973 114 G HN 0.409 nan 8.290 nan 0.000 0.487 115 F N 1.297 121.048 119.950 -0.332 0.000 2.520 115 F HA 0.672 5.199 4.527 0.000 0.000 0.322 115 F C 1.146 176.643 175.800 -0.506 0.000 1.103 115 F CA 0.180 57.800 58.000 -0.633 0.000 0.926 115 F CB 2.193 40.889 39.000 -0.506 0.000 1.154 115 F HN 0.749 nan 8.300 nan 0.000 0.453 116 S N 2.219 117.640 115.700 -0.466 0.000 4.110 116 S HA -0.401 4.069 4.470 0.001 0.000 0.573 116 S C 1.798 176.199 174.600 -0.333 0.000 1.936 116 S CA 1.711 59.765 58.200 -0.243 0.000 4.227 116 S CB -1.415 61.720 63.200 -0.108 0.000 0.327 116 S HN 1.331 nan 8.310 nan 0.000 0.532 117 A N 1.006 123.547 122.820 -0.465 0.000 1.940 117 A HA 0.113 4.433 4.320 0.001 0.000 0.219 117 A C 2.645 179.942 177.584 -0.479 0.000 1.176 117 A CA 2.555 54.139 52.037 -0.756 0.000 0.631 117 A CB -1.736 16.461 19.000 -1.338 0.000 0.814 117 A HN 1.752 nan 8.150 nan 0.000 0.446 118 G N -0.786 107.843 108.800 -0.286 0.000 2.448 118 G HA2 0.050 4.010 3.960 0.001 0.000 0.219 118 G HA3 0.050 4.010 3.960 0.001 0.000 0.219 118 G C 1.427 176.149 174.900 -0.296 0.000 1.127 118 G CA 1.173 46.104 45.100 -0.281 0.000 0.766 118 G HN 0.710 nan 8.290 nan 0.000 0.552 119 G N -0.579 108.032 108.800 -0.316 0.000 2.432 119 G HA2 -0.234 3.727 3.960 0.001 0.000 0.219 119 G HA3 -0.234 3.727 3.960 0.001 0.000 0.219 119 G C 1.556 176.304 174.900 -0.253 0.000 1.135 119 G CA 1.078 45.959 45.100 -0.364 0.000 0.767 119 G HN 0.521 nan 8.290 nan 0.000 0.550 120 H N 0.315 119.264 119.070 -0.202 0.000 2.326 120 H HA -0.039 4.517 4.556 0.001 0.000 0.301 120 H C 2.676 177.997 175.328 -0.011 0.000 1.081 120 H CA 1.567 57.594 56.048 -0.036 0.000 1.334 120 H CB 0.022 29.928 29.762 0.240 0.000 1.385 120 H HN 0.170 nan 8.280 nan 0.000 0.504 121 V N 0.661 120.599 119.914 0.039 0.000 2.255 121 V HA -0.258 3.863 4.120 0.001 0.000 0.247 121 V C 2.960 178.985 176.094 -0.116 0.000 1.051 121 V CA 1.616 63.898 62.300 -0.030 0.000 1.018 121 V CB -0.738 30.863 31.823 -0.371 0.000 0.641 121 V HN 0.231 nan 8.190 nan 0.000 0.445 122 V N 0.263 120.054 119.914 -0.204 0.000 2.287 122 V HA -0.280 3.841 4.120 0.001 0.000 0.248 122 V C 2.703 178.685 176.094 -0.187 0.000 1.053 122 V CA 2.181 64.361 62.300 -0.199 0.000 1.027 122 V CB -1.210 30.468 31.823 -0.242 0.000 0.646 122 V HN 0.572 nan 8.190 nan 0.000 0.447 123 A N -0.458 122.167 122.820 -0.325 0.000 1.902 123 A HA -0.207 4.113 4.320 0.001 0.000 0.217 123 A C 2.392 179.814 177.584 -0.268 0.000 1.181 123 A CA 2.432 54.197 52.037 -0.454 0.000 0.623 123 A CB -0.919 17.579 19.000 -0.836 0.000 0.818 123 A HN 0.510 nan 8.150 nan 0.000 0.443 124 T N -1.725 112.638 114.554 -0.317 0.000 2.777 124 T HA -0.142 4.208 4.350 0.001 0.000 0.266 124 T C 1.782 176.388 174.700 -0.156 0.000 1.040 124 T CA 1.554 63.477 62.100 -0.296 0.000 1.141 124 T CB -0.427 68.172 68.868 -0.448 0.000 0.868 124 T HN 0.527 nan 8.240 nan 0.000 0.444 125 Y N 2.496 122.681 120.300 -0.192 0.000 2.165 125 Y HA -0.212 4.338 4.550 0.000 0.000 0.286 125 Y C 2.461 178.331 175.900 -0.050 0.000 1.155 125 Y CA 1.453 59.473 58.100 -0.134 0.000 1.164 125 Y CB -0.412 37.942 38.460 -0.177 0.000 0.978 125 Y HN 0.116 nan 8.280 nan 0.000 0.513 126 N N 0.010 118.749 118.700 0.065 0.000 2.223 126 N HA -0.120 4.620 4.740 0.001 0.000 0.185 126 N C 1.901 177.465 175.510 0.090 0.000 1.016 126 N CA 1.545 54.709 53.050 0.191 0.000 0.863 126 N CB -0.718 37.917 38.487 0.247 0.000 0.983 126 N HN 0.498 nan 8.380 nan 0.000 0.429 127 G N -0.453 108.348 108.800 0.002 0.000 2.439 127 G HA2 -0.095 3.865 3.960 0.001 0.000 0.212 127 G HA3 -0.095 3.865 3.960 0.001 0.000 0.212 127 G C 1.622 176.464 174.900 -0.096 0.000 1.199 127 G CA 0.685 45.760 45.100 -0.043 0.000 0.807 127 G HN 0.197 nan 8.290 nan 0.000 0.537 128 V N 1.787 121.608 119.914 -0.155 0.000 2.295 128 V HA -0.114 4.007 4.120 0.001 0.000 0.246 128 V C 3.256 179.239 176.094 -0.185 0.000 1.049 128 V CA 2.050 64.253 62.300 -0.160 0.000 1.024 128 V CB -0.778 30.906 31.823 -0.232 0.000 0.648 128 V HN 0.437 nan 8.190 nan 0.000 0.447 129 A N 0.147 122.753 122.820 -0.356 0.000 2.209 129 A HA -0.084 4.236 4.320 0.001 0.000 0.212 129 A C 2.086 179.599 177.584 -0.118 0.000 1.158 129 A CA 1.680 53.494 52.037 -0.371 0.000 0.742 129 A CB -0.547 17.921 19.000 -0.887 0.000 0.790 129 A HN 0.652 nan 8.150 nan 0.000 0.472 130 T N -3.549 110.957 114.554 -0.079 0.000 3.085 130 T HA 0.316 4.667 4.350 0.001 0.000 0.264 130 T C 0.241 174.914 174.700 -0.045 0.000 1.019 130 T CA -0.263 61.812 62.100 -0.043 0.000 0.910 130 T CB 0.032 68.884 68.868 -0.027 0.000 1.059 130 T HN 0.402 nan 8.240 nan 0.000 0.542 131 Q N 1.482 121.252 119.800 -0.050 0.000 2.327 131 Q HA 0.330 4.671 4.340 0.001 0.000 0.270 131 Q C -2.293 173.688 176.000 -0.032 0.000 1.022 131 Q CA -2.500 53.277 55.803 -0.043 0.000 0.773 131 Q CB 2.537 31.246 28.738 -0.050 0.000 1.251 131 Q HN 0.015 nan 8.270 nan 0.000 0.457 132 P HA -0.255 nan 4.420 nan 0.000 0.216 132 P C 1.188 178.470 177.300 -0.030 0.000 1.150 132 P CA 1.946 65.034 63.100 -0.021 0.000 0.843 132 P CB 0.360 32.048 31.700 -0.019 0.000 0.787 133 E N 0.069 120.245 120.200 -0.040 0.000 2.072 133 E HA -0.132 4.218 4.350 0.001 0.000 0.191 133 E C 2.008 178.567 176.600 -0.070 0.000 0.985 133 E CA 1.190 57.555 56.400 -0.057 0.000 0.801 133 E CB -1.603 28.062 29.700 -0.058 0.000 0.750 133 E HN 0.196 nan 8.360 nan 0.000 0.452 134 L N -0.623 120.577 121.223 -0.038 0.000 2.109 134 L HA -0.056 4.284 4.340 0.001 0.000 0.207 134 L C 2.976 179.875 176.870 0.049 0.000 1.086 134 L CA 1.128 55.977 54.840 0.014 0.000 0.760 134 L CB -0.329 41.766 42.059 0.061 0.000 0.910 134 L HN 0.253 nan 8.230 nan 0.000 0.437 135 R N -0.525 119.983 120.500 0.014 0.000 2.117 135 R HA -0.157 4.183 4.340 0.001 0.000 0.243 135 R C 2.264 178.568 176.300 0.007 0.000 1.143 135 R CA 1.944 58.064 56.100 0.034 0.000 0.968 135 R CB -0.500 29.819 30.300 0.030 0.000 0.863 135 R HN 0.325 nan 8.270 nan 0.000 0.444 136 T N -0.017 114.501 114.554 -0.060 0.000 2.809 136 T HA -0.089 4.262 4.350 0.001 0.000 0.260 136 T C 1.727 176.244 174.700 -0.305 0.000 1.039 136 T CA 0.872 62.901 62.100 -0.118 0.000 1.141 136 T CB -0.111 68.697 68.868 -0.100 0.000 0.869 136 T HN 0.266 nan 8.240 nan 0.000 0.437 137 R N -0.133 120.167 120.500 -0.333 0.000 2.127 137 R HA -0.110 4.230 4.340 0.001 0.000 0.238 137 R C 0.929 176.770 176.300 -0.765 0.000 1.134 137 R CA 1.488 57.248 56.100 -0.568 0.000 0.975 137 R CB -0.145 29.777 30.300 -0.631 0.000 0.865 137 R HN 0.425 nan 8.270 nan 0.000 0.447 138 Y N -0.407 119.749 120.300 -0.240 0.000 2.584 138 Y HA 0.221 4.771 4.550 0.000 0.000 0.254 138 Y C -0.323 175.607 175.900 0.050 0.000 1.177 138 Y CA -0.326 57.726 58.100 -0.079 0.000 1.216 138 Y CB 0.238 38.670 38.460 -0.045 0.000 1.172 138 Y HN 0.144 nan 8.280 nan 0.000 0.529 139 H N -0.718 118.369 119.070 0.028 0.000 2.839 139 H HA -0.178 4.379 4.556 0.001 0.000 0.298 139 H C 0.739 176.058 175.328 -0.015 0.000 1.224 139 H CA 0.885 56.868 56.048 -0.108 0.000 1.144 139 H CB -1.525 28.089 29.762 -0.247 0.000 1.372 139 H HN 0.420 nan 8.280 nan 0.000 0.408 140 L N -0.540 120.817 121.223 0.223 0.000 2.607 140 L HA 0.036 4.376 4.340 0.001 0.000 0.228 140 L C 1.594 178.645 176.870 0.302 0.000 1.123 140 L CA 0.171 55.231 54.840 0.367 0.000 0.890 140 L CB 0.115 42.355 42.059 0.302 0.000 1.103 140 L HN 0.035 nan 8.230 nan 0.000 0.468 141 D N -0.592 119.963 120.400 0.259 0.000 2.355 141 D HA -0.067 4.573 4.640 0.001 0.000 0.218 141 D C 1.540 177.916 176.300 0.127 0.000 1.004 141 D CA 0.758 54.875 54.000 0.194 0.000 0.880 141 D CB 0.238 41.125 40.800 0.145 0.000 0.911 141 D HN 0.336 nan 8.370 nan 0.000 0.528 142 H N -1.366 117.595 119.070 -0.182 0.000 2.548 142 H HA 0.104 4.660 4.556 0.001 0.000 0.265 142 H C -0.277 174.877 175.328 -0.290 0.000 0.969 142 H CA 0.355 56.224 56.048 -0.298 0.000 1.155 142 H CB -0.066 29.429 29.762 -0.445 0.000 1.394 142 H HN 0.103 nan 8.280 nan 0.000 0.570 143 Y N 0.351 120.806 120.300 0.259 0.000 2.446 143 Y HA 0.395 4.946 4.550 0.000 0.000 0.338 143 Y C 0.407 176.415 175.900 0.179 0.000 1.055 143 Y CA -1.320 56.912 58.100 0.220 0.000 1.101 143 Y CB 1.149 39.755 38.460 0.243 0.000 1.221 143 Y HN -0.091 nan 8.280 nan 0.000 0.460 144 Q N 1.192 121.190 119.800 0.330 0.000 2.260 144 Q HA 0.573 4.914 4.340 0.001 0.000 0.242 144 Q C 0.286 176.426 176.000 0.234 0.000 0.932 144 Q CA 0.117 56.057 55.803 0.228 0.000 0.891 144 Q CB 1.535 30.376 28.738 0.171 0.000 1.222 144 Q HN 0.964 nan 8.270 nan 0.000 0.453 145 G N 1.461 110.374 108.800 0.190 0.000 2.675 145 G HA2 -0.065 3.895 3.960 0.001 0.000 0.686 145 G HA3 -0.065 3.895 3.960 0.001 0.000 0.686 145 G C -1.212 173.816 174.900 0.215 0.000 1.215 145 G CA -0.488 44.720 45.100 0.181 0.000 0.777 145 G HN 0.688 nan 8.290 nan 0.000 0.638 146 Q N 0.239 120.158 119.800 0.198 0.000 2.377 146 Q HA 0.641 4.981 4.340 0.001 0.000 0.279 146 Q C -0.197 175.939 176.000 0.226 0.000 1.049 146 Q CA -1.185 54.757 55.803 0.232 0.000 0.825 146 Q CB 1.870 30.688 28.738 0.133 0.000 1.401 146 Q HN 1.163 nan 8.270 nan 0.000 0.404 147 H N 0.265 119.451 119.070 0.192 0.000 2.547 147 H HA 0.556 5.112 4.556 0.001 0.000 0.362 147 H C -0.371 175.048 175.328 0.151 0.000 1.181 147 H CA 0.105 56.256 56.048 0.172 0.000 1.376 147 H CB 1.508 31.385 29.762 0.191 0.000 1.488 147 H HN 0.818 nan 8.280 nan 0.000 0.583 148 A N 1.659 124.550 122.820 0.118 0.000 2.140 148 A HA 0.579 4.899 4.320 0.001 0.000 0.209 148 A C 0.842 178.497 177.584 0.118 0.000 1.181 148 A CA 0.641 52.711 52.037 0.055 0.000 0.824 148 A CB 0.098 19.153 19.000 0.092 0.000 0.879 148 A HN 1.108 nan 8.150 nan 0.000 0.480 149 A N -0.805 122.180 122.820 0.276 0.000 2.566 149 A HA 0.622 4.942 4.320 0.001 0.000 0.290 149 A C -1.142 176.711 177.584 0.448 0.000 1.071 149 A CA -0.015 52.258 52.037 0.393 0.000 0.658 149 A CB 0.167 19.424 19.000 0.429 0.000 1.285 149 A HN 1.076 nan 8.150 nan 0.000 0.427 150 I N -1.793 119.027 120.570 0.417 0.000 2.969 150 I HA 0.873 5.043 4.170 0.001 0.000 0.307 150 I C -1.453 174.783 176.117 0.199 0.000 1.149 150 I CA -1.172 60.279 61.300 0.252 0.000 1.008 150 I CB 2.135 40.226 38.000 0.152 0.000 1.232 150 I HN 0.543 nan 8.210 nan 0.000 0.435 151 I N 4.746 125.374 120.570 0.097 0.000 2.498 151 I HA 0.467 4.637 4.170 0.001 0.000 0.290 151 I C -1.064 174.958 176.117 -0.158 0.000 1.032 151 I CA -0.613 60.735 61.300 0.080 0.000 1.073 151 I CB 2.199 40.320 38.000 0.201 0.000 1.251 151 I HN 0.425 nan 8.210 nan 0.000 0.426 152 L N 5.630 126.735 121.223 -0.196 0.000 2.376 152 L HA 0.668 5.008 4.340 0.001 0.000 0.275 152 L C 0.081 176.549 176.870 -0.670 0.000 0.987 152 L CA -0.569 53.980 54.840 -0.484 0.000 0.828 152 L CB 1.937 43.753 42.059 -0.405 0.000 1.249 152 L HN 0.659 nan 8.230 nan 0.000 0.409 153 G N 1.709 109.846 108.800 -1.106 0.000 2.417 153 G HA2 0.459 4.419 3.960 0.001 0.000 0.320 153 G HA3 0.459 4.419 3.960 0.001 0.000 0.320 153 G C -0.429 173.597 174.900 -1.457 0.000 1.204 153 G CA -0.509 43.639 45.100 -1.588 0.000 0.923 153 G HN 0.742 nan 8.290 nan 0.000 0.466 154 Y N -0.850 118.887 120.300 -0.939 0.000 2.958 154 Y HA -0.192 4.358 4.550 0.001 0.000 0.212 154 Y C -2.230 173.452 175.900 -0.364 0.000 1.168 154 Y CA -0.937 56.855 58.100 -0.513 0.000 0.896 154 Y CB -2.136 36.073 38.460 -0.419 0.000 1.183 154 Y HN 0.440 nan 8.280 nan 0.000 0.476 155 P HA 0.291 nan 4.420 nan 0.000 0.279 155 P C 0.141 177.334 177.300 -0.178 0.000 1.239 155 P CA -0.396 62.502 63.100 -0.338 0.000 0.789 155 P CB 2.189 33.663 31.700 -0.376 0.000 0.933 156 V N 4.963 124.797 119.914 -0.134 0.000 2.572 156 V HA -0.003 4.117 4.120 0.001 0.000 0.291 156 V C 1.539 177.709 176.094 0.127 0.000 1.039 156 V CA 0.633 62.942 62.300 0.016 0.000 1.055 156 V CB 0.268 32.123 31.823 0.053 0.000 0.969 156 V HN 0.518 nan 8.190 nan 0.000 0.482 157 I N 1.637 122.304 120.570 0.162 0.000 4.228 157 I HA 0.281 4.452 4.170 0.001 0.000 0.298 157 I C 0.346 176.623 176.117 0.266 0.000 1.206 157 I CA 0.661 62.046 61.300 0.142 0.000 1.322 157 I CB 0.397 38.408 38.000 0.018 0.000 1.411 157 I HN 0.603 nan 8.210 nan 0.000 0.454 158 D N 1.650 122.172 120.400 0.204 0.000 2.505 158 D HA 0.298 4.939 4.640 0.001 0.000 0.250 158 D C 0.675 177.036 176.300 0.102 0.000 1.164 158 D CA -0.218 53.884 54.000 0.170 0.000 0.870 158 D CB 1.537 42.406 40.800 0.114 0.000 1.160 158 D HN -0.013 nan 8.370 nan 0.000 0.549 159 L N 2.696 123.948 121.223 0.049 0.000 2.622 159 L HA -0.004 4.336 4.340 0.001 0.000 0.233 159 L C 1.856 178.583 176.870 -0.238 0.000 1.156 159 L CA 0.956 55.715 54.840 -0.136 0.000 0.866 159 L CB -0.369 41.504 42.059 -0.309 0.000 0.980 159 L HN 0.462 nan 8.230 nan 0.000 0.448 160 T N -4.913 109.560 114.554 -0.136 0.000 3.054 160 T HA 0.237 4.587 4.350 0.001 0.000 0.255 160 T C 1.307 175.971 174.700 -0.059 0.000 1.035 160 T CA 0.409 62.425 62.100 -0.140 0.000 0.941 160 T CB 0.466 69.284 68.868 -0.083 0.000 1.026 160 T HN 0.189 nan 8.240 nan 0.000 0.533 161 A N 0.270 123.082 122.820 -0.013 0.000 2.370 161 A HA 0.739 5.059 4.320 0.001 0.000 0.238 161 A C 1.757 179.359 177.584 0.030 0.000 1.289 161 A CA 0.284 52.332 52.037 0.019 0.000 0.885 161 A CB -0.861 18.165 19.000 0.044 0.000 0.961 161 A HN 1.089 nan 8.150 nan 0.000 0.499 162 G N -1.505 107.303 108.800 0.013 0.000 2.617 162 G HA2 -0.131 3.829 3.960 0.001 0.000 0.197 162 G HA3 -0.131 3.829 3.960 0.001 0.000 0.197 162 G C -0.075 174.869 174.900 0.073 0.000 1.017 162 G CA 0.008 45.128 45.100 0.033 0.000 0.713 162 G HN 0.766 nan 8.290 nan 0.000 0.481 163 F N 4.540 124.475 119.950 -0.026 0.000 2.477 163 F HA 0.727 5.254 4.527 0.001 0.000 0.335 163 F C -2.209 173.572 175.800 -0.032 0.000 1.130 163 F CA -2.305 55.684 58.000 -0.017 0.000 0.948 163 F CB 2.445 41.447 39.000 0.003 0.000 1.154 163 F HN 0.015 nan 8.300 nan 0.000 0.439 164 P HA 0.167 nan 4.420 nan 0.000 0.279 164 P C 0.208 177.247 177.300 -0.436 0.000 1.282 164 P CA -0.118 62.325 63.100 -1.096 0.000 0.788 164 P CB 0.740 31.923 31.700 -0.860 0.000 1.139 165 T N -4.737 109.635 114.554 -0.303 0.000 3.081 165 T HA 0.089 4.439 4.350 0.001 0.000 0.255 165 T C 0.786 175.402 174.700 -0.140 0.000 1.113 165 T CA 0.577 62.588 62.100 -0.148 0.000 1.082 165 T CB -0.878 67.944 68.868 -0.077 0.000 0.939 165 T HN 0.662 nan 8.240 nan 0.000 0.506 166 T N -1.170 113.277 114.554 -0.178 0.000 2.903 166 T HA 0.544 4.894 4.350 0.001 0.000 0.299 166 T C 1.122 175.712 174.700 -0.184 0.000 1.093 166 T CA -0.131 61.881 62.100 -0.147 0.000 1.002 166 T CB 1.985 70.787 68.868 -0.110 0.000 1.127 166 T HN 0.037 nan 8.240 nan 0.000 0.488 167 S N 1.024 116.629 115.700 -0.158 0.000 2.423 167 S HA 0.009 4.480 4.470 0.001 0.000 0.231 167 S C 2.300 176.812 174.600 -0.147 0.000 1.014 167 S CA 0.574 58.663 58.200 -0.185 0.000 0.965 167 S CB -0.911 62.210 63.200 -0.132 0.000 0.785 167 S HN 1.072 nan 8.310 nan 0.000 0.495 168 A N 1.958 124.716 122.820 -0.102 0.000 1.930 168 A HA 0.397 4.717 4.320 0.001 0.000 0.217 168 A C 2.481 180.012 177.584 -0.088 0.000 1.175 168 A CA 1.409 53.405 52.037 -0.068 0.000 0.627 168 A CB -1.297 17.676 19.000 -0.046 0.000 0.815 168 A HN 0.762 nan 8.150 nan 0.000 0.443 169 A N -0.104 122.638 122.820 -0.129 0.000 1.898 169 A HA -0.136 4.184 4.320 0.001 0.000 0.216 169 A C 2.246 179.708 177.584 -0.203 0.000 1.181 169 A CA 1.618 53.561 52.037 -0.156 0.000 0.620 169 A CB -0.492 18.386 19.000 -0.203 0.000 0.819 169 A HN 0.562 nan 8.150 nan 0.000 0.442 170 R N -0.180 120.156 120.500 -0.273 0.000 2.073 170 R HA -0.178 4.162 4.340 0.001 0.000 0.234 170 R C 1.720 177.889 176.300 -0.217 0.000 1.134 170 R CA 1.884 57.759 56.100 -0.376 0.000 0.952 170 R CB -0.388 29.545 30.300 -0.611 0.000 0.850 170 R HN 0.484 nan 8.270 nan 0.000 0.433 171 N N 0.817 119.453 118.700 -0.106 0.000 2.104 171 N HA -0.216 4.524 4.740 0.001 0.000 0.190 171 N C 1.692 177.236 175.510 0.056 0.000 1.024 171 N CA 1.378 54.470 53.050 0.070 0.000 0.853 171 N CB -0.413 38.117 38.487 0.072 0.000 1.008 171 N HN 0.298 nan 8.380 nan 0.000 0.424 172 Q N 0.715 120.511 119.800 -0.007 0.000 2.135 172 Q HA 0.013 4.353 4.340 0.001 0.000 0.204 172 Q C 1.873 177.866 176.000 -0.013 0.000 0.981 172 Q CA 1.213 57.017 55.803 0.001 0.000 0.856 172 Q CB -0.265 28.462 28.738 -0.017 0.000 0.902 172 Q HN 0.441 nan 8.270 nan 0.000 0.425 173 I N -1.189 119.328 120.570 -0.088 0.000 2.252 173 I HA -0.106 4.064 4.170 0.001 0.000 0.245 173 I C 0.752 176.867 176.117 -0.004 0.000 1.102 173 I CA 1.266 62.452 61.300 -0.191 0.000 1.385 173 I CB 0.152 37.881 38.000 -0.451 0.000 1.064 173 I HN 0.144 nan 8.210 nan 0.000 0.414 174 T N -1.498 113.132 114.554 0.126 0.000 3.168 174 T HA 0.110 4.460 4.350 0.001 0.000 0.373 174 T C 0.407 175.304 174.700 0.327 0.000 1.681 174 T CA -0.139 62.087 62.100 0.209 0.000 1.135 174 T CB 0.853 69.865 68.868 0.240 0.000 1.477 174 T HN 0.185 nan 8.240 nan 0.000 0.480 175 T N -0.002 114.663 114.554 0.185 0.000 3.107 175 T HA 0.208 4.558 4.350 0.001 0.000 0.249 175 T C 0.448 175.100 174.700 -0.080 0.000 1.096 175 T CA 0.028 62.221 62.100 0.156 0.000 1.012 175 T CB -0.078 68.846 68.868 0.093 0.000 0.977 175 T HN 0.497 nan 8.240 nan 0.000 0.527 176 D N 1.689 122.012 120.400 -0.127 0.000 2.402 176 D HA 0.471 5.111 4.640 0.001 0.000 0.235 176 D C 1.243 177.131 176.300 -0.687 0.000 1.226 176 D CA -0.266 53.562 54.000 -0.286 0.000 0.918 176 D CB 0.813 41.531 40.800 -0.138 0.000 1.043 176 D HN 0.244 nan 8.370 nan 0.000 0.506 177 A N 4.741 126.954 122.820 -1.011 0.000 2.121 177 A HA -0.144 4.176 4.320 0.001 0.000 0.218 177 A C 2.086 179.187 177.584 -0.806 0.000 1.154 177 A CA 0.777 51.790 52.037 -1.706 0.000 0.679 177 A CB -0.288 17.874 19.000 -1.395 0.000 0.795 177 A HN 0.607 nan 8.150 nan 0.000 0.458 178 R N -0.372 119.852 120.500 -0.460 0.000 2.193 178 R HA 0.010 4.351 4.340 0.001 0.000 0.229 178 R C 0.889 177.061 176.300 -0.213 0.000 1.110 178 R CA 1.094 57.050 56.100 -0.240 0.000 0.988 178 R CB -0.222 30.005 30.300 -0.122 0.000 0.871 178 R HN 0.528 nan 8.270 nan 0.000 0.458 179 L N -0.648 120.401 121.223 -0.289 0.000 2.640 179 L HA 0.081 4.421 4.340 0.001 0.000 0.230 179 L C 1.165 178.046 176.870 0.019 0.000 1.123 179 L CA -0.552 54.122 54.840 -0.277 0.000 0.900 179 L CB -0.020 41.718 42.059 -0.535 0.000 1.146 179 L HN 0.203 nan 8.230 nan 0.000 0.484 180 W N 1.410 122.675 121.300 -0.058 0.000 2.379 180 W HA 0.020 4.680 4.660 0.000 0.000 0.307 180 W C 1.278 177.869 176.519 0.120 0.000 1.200 180 W CA 0.067 57.425 57.345 0.020 0.000 1.297 180 W CB -0.313 29.141 29.460 -0.010 0.000 1.140 180 W HN 0.020 nan 8.180 nan 0.000 0.507 181 A N -0.285 122.705 122.820 0.283 0.000 2.399 181 A HA 0.660 4.981 4.320 0.001 0.000 0.327 181 A C 1.024 178.653 177.584 0.075 0.000 1.367 181 A CA 0.189 52.334 52.037 0.180 0.000 0.842 181 A CB 0.546 19.637 19.000 0.151 0.000 1.142 181 A HN 0.075 nan 8.150 nan 0.000 0.495 182 A N 1.956 124.788 122.820 0.020 0.000 2.019 182 A HA -0.158 4.162 4.320 0.001 0.000 0.219 182 A C 2.054 179.695 177.584 0.095 0.000 1.164 182 A CA 1.680 53.676 52.037 -0.068 0.000 0.644 182 A CB -0.242 18.601 19.000 -0.262 0.000 0.805 182 A HN 0.878 nan 8.150 nan 0.000 0.449 183 Q N 0.312 120.206 119.800 0.156 0.000 2.224 183 Q HA -0.135 4.205 4.340 0.001 0.000 0.203 183 Q C 1.589 177.621 176.000 0.052 0.000 0.970 183 Q CA 1.474 57.367 55.803 0.151 0.000 0.865 183 Q CB -0.513 28.293 28.738 0.112 0.000 0.922 183 Q HN 0.703 nan 8.270 nan 0.000 0.445 184 R N 0.260 120.786 120.500 0.043 0.000 2.316 184 R HA 0.170 4.510 4.340 0.001 0.000 0.202 184 R C 1.686 177.977 176.300 -0.015 0.000 1.029 184 R CA 0.467 56.579 56.100 0.020 0.000 1.018 184 R CB 0.045 30.358 30.300 0.022 0.000 0.888 184 R HN 0.269 nan 8.270 nan 0.000 0.471 185 L N 0.418 121.626 121.223 -0.025 0.000 2.640 185 L HA 0.178 4.518 4.340 0.001 0.000 0.230 185 L C 0.124 176.940 176.870 -0.088 0.000 1.123 185 L CA -0.281 54.523 54.840 -0.060 0.000 0.900 185 L CB 0.623 42.639 42.059 -0.072 0.000 1.146 185 L HN -0.134 nan 8.230 nan 0.000 0.484 186 V N 0.983 120.836 119.914 -0.103 0.000 2.637 186 V HA 0.207 4.327 4.120 0.001 0.000 0.296 186 V C 0.660 176.473 176.094 -0.469 0.000 1.046 186 V CA 0.265 62.446 62.300 -0.199 0.000 1.066 186 V CB 0.977 32.686 31.823 -0.191 0.000 0.968 186 V HN 0.486 nan 8.190 nan 0.000 0.483 187 T N 2.245 116.535 114.554 -0.440 0.000 2.812 187 T HA 0.463 4.813 4.350 0.001 0.000 0.294 187 T C -2.517 172.019 174.700 -0.275 0.000 1.159 187 T CA -1.777 59.991 62.100 -0.552 0.000 1.008 187 T CB 2.008 70.710 68.868 -0.277 0.000 1.289 187 T HN 0.292 nan 8.240 nan 0.000 0.514 188 P HA 0.136 nan 4.420 nan 0.000 0.228 188 P C 1.175 178.460 177.300 -0.027 0.000 1.151 188 P CA 0.838 63.928 63.100 -0.017 0.000 0.770 188 P CB -0.203 31.512 31.700 0.025 0.000 0.786 189 A N -1.359 121.430 122.820 -0.053 0.000 2.169 189 A HA 0.069 4.389 4.320 0.001 0.000 0.212 189 A C 1.217 178.785 177.584 -0.027 0.000 1.153 189 A CA 0.342 52.356 52.037 -0.037 0.000 0.756 189 A CB -0.742 18.231 19.000 -0.044 0.000 0.813 189 A HN 0.094 nan 8.150 nan 0.000 0.471 190 S N 1.678 117.361 115.700 -0.027 0.000 2.558 190 S HA 0.198 4.668 4.470 0.001 0.000 0.288 190 S C 0.310 174.943 174.600 0.054 0.000 1.318 190 S CA -0.182 58.030 58.200 0.021 0.000 1.056 190 S CB 0.433 63.640 63.200 0.012 0.000 0.853 190 S HN 0.369 nan 8.310 nan 0.000 0.505 191 K N 2.498 122.956 120.400 0.096 0.000 2.168 191 K HA 0.330 4.651 4.320 0.001 0.000 0.258 191 K C -2.511 174.211 176.600 0.203 0.000 1.010 191 K CA -2.316 54.031 56.287 0.101 0.000 0.929 191 K CB -0.460 32.066 32.500 0.044 0.000 0.998 191 K HN 0.282 nan 8.250 nan 0.000 0.479 192 P HA 0.023 nan 4.420 nan 0.000 0.268 192 P C -1.177 176.449 177.300 0.544 0.000 1.208 192 P CA 0.215 63.546 63.100 0.384 0.000 0.777 192 P CB 0.572 32.494 31.700 0.370 0.000 0.875 193 A N 2.488 125.593 122.820 0.474 0.000 2.449 193 A HA 0.636 4.957 4.320 0.001 0.000 0.302 193 A C -1.630 175.808 177.584 -0.243 0.000 1.048 193 A CA -0.476 51.689 52.037 0.212 0.000 0.708 193 A CB 0.752 19.891 19.000 0.232 0.000 1.274 193 A HN 0.452 nan 8.150 nan 0.000 0.410 194 F N 3.106 122.592 119.950 -0.774 0.000 2.411 194 F HA 0.627 5.155 4.527 0.000 0.000 0.352 194 F C -0.762 174.902 175.800 -0.227 0.000 1.123 194 F CA -0.439 57.084 58.000 -0.795 0.000 1.044 194 F CB 1.419 39.757 39.000 -1.103 0.000 1.135 194 F HN 0.350 nan 8.300 nan 0.000 0.461 195 V N 7.146 126.843 119.914 -0.363 0.000 2.604 195 V HA 0.465 4.586 4.120 0.001 0.000 0.305 195 V C -0.910 175.159 176.094 -0.042 0.000 1.043 195 V CA -0.753 61.469 62.300 -0.130 0.000 0.888 195 V CB 1.479 33.261 31.823 -0.067 0.000 0.995 195 V HN 0.833 nan 8.190 nan 0.000 0.429 196 W N 4.296 125.545 121.300 -0.085 0.000 3.107 196 W HA 0.877 5.538 4.660 0.001 0.000 0.331 196 W C -1.453 175.118 176.519 0.087 0.000 1.204 196 W CA -0.881 56.463 57.345 -0.002 0.000 1.184 196 W CB 1.961 31.511 29.460 0.149 0.000 1.421 196 W HN 0.706 nan 8.180 nan 0.000 0.544 197 Q N 1.196 121.152 119.800 0.260 0.000 2.630 197 Q HA 0.412 4.753 4.340 0.001 0.000 0.295 197 Q C -1.169 175.067 176.000 0.392 0.000 0.944 197 Q CA -0.447 55.429 55.803 0.122 0.000 0.766 197 Q CB 2.362 31.126 28.738 0.042 0.000 1.471 197 Q HN 0.588 nan 8.270 nan 0.000 0.416 198 T N -1.324 113.403 114.554 0.288 0.000 2.902 198 T HA 0.671 5.021 4.350 0.001 0.000 0.283 198 T C 0.789 175.584 174.700 0.157 0.000 1.009 198 T CA 0.015 62.290 62.100 0.291 0.000 1.051 198 T CB 1.510 70.529 68.868 0.253 0.000 0.999 198 T HN 0.691 nan 8.240 nan 0.000 0.474 199 A N 2.087 124.994 122.820 0.146 0.000 2.015 199 A HA 0.040 4.360 4.320 0.001 0.000 0.219 199 A C 2.259 179.885 177.584 0.070 0.000 1.163 199 A CA 1.605 53.694 52.037 0.087 0.000 0.646 199 A CB -1.159 17.885 19.000 0.074 0.000 0.806 199 A HN 1.082 nan 8.150 nan 0.000 0.448 200 T N -2.979 111.620 114.554 0.074 0.000 3.122 200 T HA 0.107 4.457 4.350 0.001 0.000 0.250 200 T C 0.288 175.005 174.700 0.029 0.000 1.067 200 T CA 0.060 62.189 62.100 0.049 0.000 0.966 200 T CB -0.307 68.590 68.868 0.048 0.000 1.002 200 T HN 0.247 nan 8.240 nan 0.000 0.542 201 D N 2.396 122.813 120.400 0.027 0.000 2.570 201 D HA 0.153 4.794 4.640 0.001 0.000 0.243 201 D C 0.979 177.275 176.300 -0.006 0.000 1.171 201 D CA 0.817 54.812 54.000 -0.007 0.000 0.879 201 D CB 0.691 41.482 40.800 -0.014 0.000 1.143 201 D HN 0.686 nan 8.370 nan 0.000 0.511 202 E N 1.803 121.992 120.200 -0.018 0.000 2.498 202 E HA 0.086 4.436 4.350 0.001 0.000 0.203 202 E C 1.476 178.072 176.600 -0.007 0.000 1.013 202 E CA -0.015 56.383 56.400 -0.004 0.000 0.927 202 E CB 0.190 29.888 29.700 -0.002 0.000 1.012 202 E HN 0.392 nan 8.360 nan 0.000 0.482 203 S N -0.712 114.967 115.700 -0.034 0.000 2.517 203 S HA 0.226 4.696 4.470 0.001 0.000 0.228 203 S C 0.767 175.325 174.600 -0.070 0.000 1.060 203 S CA 0.495 58.665 58.200 -0.051 0.000 0.937 203 S CB 0.814 63.956 63.200 -0.097 0.000 0.840 203 S HN 0.332 nan 8.310 nan 0.000 0.546 204 V N 4.335 124.204 119.914 -0.075 0.000 2.334 204 V HA 0.383 4.503 4.120 0.001 0.000 0.281 204 V C -2.797 173.294 176.094 -0.005 0.000 1.016 204 V CA -2.287 59.974 62.300 -0.064 0.000 0.832 204 V CB 1.096 32.878 31.823 -0.070 0.000 0.999 204 V HN 0.121 nan 8.190 nan 0.000 0.439 205 P HA 0.138 nan 4.420 nan 0.000 0.264 205 P C -2.163 175.158 177.300 0.035 0.000 1.193 205 P CA -1.024 62.099 63.100 0.038 0.000 0.763 205 P CB 0.276 32.009 31.700 0.055 0.000 0.810 206 P HA -0.095 nan 4.420 nan 0.000 0.225 206 P C 1.318 178.652 177.300 0.058 0.000 1.148 206 P CA 0.460 63.594 63.100 0.056 0.000 0.779 206 P CB -0.195 31.546 31.700 0.068 0.000 0.780 207 I N -0.269 120.328 120.570 0.045 0.000 2.530 207 I HA -0.229 3.941 4.170 0.001 0.000 0.257 207 I C 1.729 177.862 176.117 0.027 0.000 1.179 207 I CA 1.442 62.764 61.300 0.036 0.000 1.440 207 I CB -0.670 37.349 38.000 0.033 0.000 1.087 207 I HN -0.070 nan 8.210 nan 0.000 0.440 208 N N 0.132 118.849 118.700 0.028 0.000 2.058 208 N HA -0.180 4.560 4.740 0.001 0.000 0.191 208 N C 2.043 177.548 175.510 -0.008 0.000 1.037 208 N CA 2.052 55.115 53.050 0.021 0.000 0.848 208 N CB -0.345 38.152 38.487 0.017 0.000 1.021 208 N HN 0.523 nan 8.380 nan 0.000 0.422 209 S N 1.230 116.914 115.700 -0.027 0.000 2.383 209 S HA -0.013 4.457 4.470 0.001 0.000 0.227 209 S C 2.270 176.728 174.600 -0.237 0.000 1.026 209 S CA 0.537 58.676 58.200 -0.102 0.000 0.981 209 S CB -0.717 62.472 63.200 -0.018 0.000 0.818 209 S HN 0.199 nan 8.310 nan 0.000 0.472 210 L N 1.033 122.176 121.223 -0.132 0.000 2.042 210 L HA -0.105 4.235 4.340 0.001 0.000 0.210 210 L C 2.813 179.604 176.870 -0.131 0.000 1.076 210 L CA 1.555 56.303 54.840 -0.153 0.000 0.749 210 L CB -0.440 41.614 42.059 -0.007 0.000 0.893 210 L HN 0.306 nan 8.230 nan 0.000 0.432 211 K N -1.176 119.191 120.400 -0.055 0.000 2.026 211 K HA -0.221 4.099 4.320 0.001 0.000 0.208 211 K C 2.145 178.736 176.600 -0.014 0.000 1.048 211 K CA 1.560 57.836 56.287 -0.019 0.000 0.929 211 K CB -0.316 32.200 32.500 0.027 0.000 0.713 211 K HN 0.117 nan 8.250 nan 0.000 0.439 212 Y N 1.366 121.580 120.300 -0.142 0.000 2.163 212 Y HA -0.216 4.334 4.550 0.000 0.000 0.288 212 Y C 1.977 177.772 175.900 -0.175 0.000 1.136 212 Y CA 0.973 58.987 58.100 -0.143 0.000 1.147 212 Y CB -0.247 38.116 38.460 -0.162 0.000 0.987 212 Y HN -0.240 nan 8.280 nan 0.000 0.509 213 V N 0.942 120.692 119.914 -0.273 0.000 2.343 213 V HA -0.322 3.798 4.120 0.001 0.000 0.247 213 V C 2.505 178.438 176.094 -0.268 0.000 1.051 213 V CA 2.179 64.258 62.300 -0.370 0.000 1.036 213 V CB -0.849 30.595 31.823 -0.631 0.000 0.654 213 V HN 0.451 nan 8.190 nan 0.000 0.451 214 Q N 0.923 120.598 119.800 -0.207 0.000 2.077 214 Q HA -0.158 4.183 4.340 0.001 0.000 0.206 214 Q C 1.403 177.320 176.000 -0.139 0.000 0.989 214 Q CA 2.027 57.746 55.803 -0.140 0.000 0.853 214 Q CB -0.357 28.323 28.738 -0.097 0.000 0.907 214 Q HN 0.636 nan 8.270 nan 0.000 0.418 218 Q N 0.982 120.704 119.800 -0.131 0.000 2.124 218 Q HA -0.139 4.201 4.340 0.001 0.000 0.202 218 Q C 1.306 177.119 176.000 -0.312 0.000 0.977 218 Q CA 2.077 57.741 55.803 -0.231 0.000 0.850 218 Q CB -0.116 28.440 28.738 -0.302 0.000 0.901 218 Q HN 0.630 nan 8.270 nan 0.000 0.429 219 H N -0.382 118.647 119.070 -0.068 0.000 2.517 219 H HA 0.286 4.842 4.556 0.000 0.000 0.282 219 H C -0.327 174.977 175.328 -0.040 0.000 1.023 219 H CA 0.169 56.185 56.048 -0.054 0.000 1.169 219 H CB 0.306 30.029 29.762 -0.064 0.000 1.454 219 H HN 0.255 nan 8.280 nan 0.000 0.556 220 Q N -0.176 119.640 119.800 0.027 0.000 2.457 220 Q HA -0.162 4.178 4.340 0.001 0.000 0.283 220 Q C -0.687 175.337 176.000 0.039 0.000 1.234 220 Q CA 0.212 56.027 55.803 0.020 0.000 0.877 220 Q CB -1.487 27.259 28.738 0.013 0.000 1.250 220 Q HN 0.246 nan 8.270 nan 0.000 0.481 221 V N 0.562 120.502 119.914 0.043 0.000 2.583 221 V HA 0.412 4.532 4.120 0.001 0.000 0.287 221 V C 0.913 177.054 176.094 0.078 0.000 1.051 221 V CA 0.208 62.540 62.300 0.053 0.000 1.010 221 V CB 1.474 33.319 31.823 0.035 0.000 0.988 221 V HN 0.440 nan 8.190 nan 0.000 0.478 222 A N 4.402 127.291 122.820 0.114 0.000 2.561 222 A HA 0.455 4.775 4.320 0.001 0.000 0.251 222 A C 0.460 178.215 177.584 0.284 0.000 1.062 222 A CA 0.472 52.618 52.037 0.182 0.000 0.761 222 A CB -0.378 18.728 19.000 0.176 0.000 0.986 222 A HN 0.888 nan 8.150 nan 0.000 0.510 223 T N 1.380 116.095 114.554 0.268 0.000 3.041 223 T HA 0.626 4.977 4.350 0.001 0.000 0.321 223 T C -0.406 174.393 174.700 0.166 0.000 1.184 223 T CA 0.272 62.491 62.100 0.197 0.000 1.050 223 T CB 1.707 70.596 68.868 0.035 0.000 1.159 223 T HN 1.336 nan 8.240 nan 0.000 0.469 224 A N 2.341 125.163 122.820 0.004 0.000 2.356 224 A HA 0.889 5.209 4.320 0.001 0.000 0.323 224 A C -1.836 175.549 177.584 -0.331 0.000 1.119 224 A CA -0.693 51.247 52.037 -0.161 0.000 0.790 224 A CB 1.319 20.228 19.000 -0.151 0.000 1.273 224 A HN 0.804 nan 8.150 nan 0.000 0.452 225 Y N 2.026 121.973 120.300 -0.590 0.000 2.362 225 Y HA 0.461 5.012 4.550 0.000 0.000 0.326 225 Y C -1.330 174.122 175.900 -0.747 0.000 1.083 225 Y CA -1.079 56.692 58.100 -0.547 0.000 1.073 225 Y CB 1.372 39.642 38.460 -0.317 0.000 1.211 225 Y HN 0.733 nan 8.280 nan 0.000 0.433 226 H N 7.530 126.251 119.070 -0.582 0.000 2.860 226 H HA 0.352 4.908 4.556 0.000 0.000 0.312 226 H C -1.391 173.451 175.328 -0.811 0.000 0.995 226 H CA -0.702 54.904 56.048 -0.736 0.000 1.311 226 H CB 2.115 31.477 29.762 -0.667 0.000 1.478 226 H HN 0.607 nan 8.280 nan 0.000 0.508 227 L N 4.746 125.482 121.223 -0.812 0.000 2.272 227 L HA 0.315 4.656 4.340 0.001 0.000 0.284 227 L C -0.967 175.734 176.870 -0.283 0.000 1.045 227 L CA -0.327 54.226 54.840 -0.478 0.000 0.842 227 L CB -0.302 41.458 42.059 -0.500 0.000 1.224 227 L HN 0.249 nan 8.230 nan 0.000 0.430 228 F N 2.887 122.870 119.950 0.056 0.000 2.429 228 F HA 0.332 4.860 4.527 0.000 0.000 0.348 228 F C 1.686 177.548 175.800 0.102 0.000 1.109 228 F CA 0.639 58.684 58.000 0.075 0.000 1.232 228 F CB 1.051 40.148 39.000 0.162 0.000 1.157 228 F HN 0.601 nan 8.300 nan 0.000 0.564 229 G N 0.860 109.818 108.800 0.263 0.000 2.421 229 G HA2 -0.148 3.812 3.960 0.001 0.000 0.216 229 G HA3 -0.148 3.812 3.960 0.001 0.000 0.216 229 G C 0.625 175.655 174.900 0.217 0.000 1.171 229 G CA 0.650 45.861 45.100 0.186 0.000 0.775 229 G HN 0.541 nan 8.290 nan 0.000 0.543 230 S N -0.659 115.238 115.700 0.327 0.000 2.565 230 S HA 0.526 4.997 4.470 0.001 0.000 0.290 230 S C 1.471 176.171 174.600 0.167 0.000 1.150 230 S CA 0.169 58.491 58.200 0.204 0.000 1.058 230 S CB 1.545 64.820 63.200 0.124 0.000 1.032 230 S HN 0.262 nan 8.310 nan 0.000 0.510 231 G N 2.878 111.711 108.800 0.056 0.000 2.509 231 G HA2 -0.081 3.880 3.960 0.001 0.000 0.218 231 G HA3 -0.081 3.880 3.960 0.001 0.000 0.218 231 G C 1.168 176.037 174.900 -0.052 0.000 1.124 231 G CA 0.990 46.109 45.100 0.031 0.000 0.776 231 G HN 0.887 nan 8.290 nan 0.000 0.547 232 I N -2.593 117.866 120.570 -0.184 0.000 2.567 232 I HA -0.092 4.078 4.170 0.001 0.000 0.257 232 I C 1.928 177.834 176.117 -0.352 0.000 1.184 232 I CA 1.223 62.350 61.300 -0.288 0.000 1.451 232 I CB -0.489 37.292 38.000 -0.365 0.000 1.089 232 I HN 0.055 nan 8.210 nan 0.000 0.441 233 H N 0.935 119.950 119.070 -0.092 0.000 2.547 233 H HA 0.292 4.848 4.556 0.001 0.000 0.266 233 H C 1.998 177.211 175.328 -0.191 0.000 0.988 233 H CA 0.871 56.747 56.048 -0.286 0.000 1.147 233 H CB 0.216 29.553 29.762 -0.707 0.000 1.365 233 H HN 0.590 nan 8.280 nan 0.000 0.589 234 G N 0.261 109.116 108.800 0.092 0.000 3.159 234 G HA2 0.183 4.144 3.960 0.001 0.000 0.232 234 G HA3 0.183 4.144 3.960 0.001 0.000 0.232 234 G C 0.634 175.628 174.900 0.157 0.000 1.116 234 G CA -0.288 44.982 45.100 0.283 0.000 0.767 234 G HN 0.074 nan 8.290 nan 0.000 0.547 235 L N 1.321 122.576 121.223 0.054 0.000 2.473 235 L HA 0.420 4.760 4.340 0.001 0.000 0.268 235 L C 1.190 178.099 176.870 0.066 0.000 1.215 235 L CA -0.701 54.152 54.840 0.022 0.000 0.823 235 L CB 0.634 42.676 42.059 -0.027 0.000 1.099 235 L HN 0.129 nan 8.230 nan 0.000 0.483 236 A N 3.067 125.912 122.820 0.043 0.000 2.531 236 A HA 0.262 4.582 4.320 0.001 0.000 0.236 236 A C -0.013 177.585 177.584 0.022 0.000 1.062 236 A CA -0.275 51.792 52.037 0.050 0.000 0.760 236 A CB -0.115 18.897 19.000 0.019 0.000 0.995 236 A HN 0.588 nan 8.150 nan 0.000 0.501 237 L N 1.606 122.839 121.223 0.017 0.000 2.452 237 L HA 0.373 4.714 4.340 0.001 0.000 0.267 237 L C 1.287 178.127 176.870 -0.051 0.000 1.188 237 L CA -0.272 54.544 54.840 -0.041 0.000 0.821 237 L CB 0.379 42.386 42.059 -0.087 0.000 1.102 237 L HN 0.905 nan 8.230 nan 0.000 0.470 252 N N 1.283 119.967 118.700 -0.027 0.000 2.420 252 N HA 0.182 4.923 4.740 0.001 0.000 0.262 252 N C 0.556 176.049 175.510 -0.028 0.000 1.144 252 N CA 0.978 54.010 53.050 -0.031 0.000 0.952 252 N CB 1.608 40.067 38.487 -0.046 0.000 1.081 252 N HN 0.778 nan 8.380 nan 0.000 0.480 253 D N 2.339 122.729 120.400 -0.017 0.000 2.348 253 D HA -0.062 4.579 4.640 0.001 0.000 0.216 253 D C 1.359 177.649 176.300 -0.016 0.000 0.970 253 D CA 1.623 55.617 54.000 -0.009 0.000 0.889 253 D CB -0.439 40.360 40.800 -0.002 0.000 0.912 253 D HN 0.742 nan 8.370 nan 0.000 0.524 254 Q N -1.279 118.504 119.800 -0.028 0.000 2.247 254 Q HA 0.738 5.079 4.340 0.001 0.000 0.211 254 Q C 1.010 176.979 176.000 -0.051 0.000 0.861 254 Q CA 0.681 56.463 55.803 -0.035 0.000 0.949 254 Q CB 0.315 29.033 28.738 -0.033 0.000 1.115 254 Q HN 1.098 nan 8.270 nan 0.000 0.507 255 A N -0.363 122.419 122.820 -0.063 0.000 2.423 255 A HA 0.899 5.220 4.320 0.001 0.000 0.304 255 A C 0.214 177.734 177.584 -0.106 0.000 1.104 255 A CA -0.412 51.569 52.037 -0.093 0.000 0.757 255 A CB 0.949 19.882 19.000 -0.113 0.000 1.313 255 A HN 1.212 nan 8.150 nan 0.000 0.423 256 A N 0.479 123.213 122.820 -0.143 0.000 2.587 256 A HA 0.305 4.625 4.320 0.001 0.000 0.233 256 A C 0.934 178.393 177.584 -0.208 0.000 1.049 256 A CA 0.342 52.277 52.037 -0.170 0.000 0.754 256 A CB -0.427 18.431 19.000 -0.237 0.000 0.977 256 A HN 0.788 nan 8.150 nan 0.000 0.509 257 I N 1.673 122.143 120.570 -0.167 0.000 2.286 257 I HA -0.187 3.984 4.170 0.001 0.000 0.245 257 I C 2.240 178.282 176.117 -0.125 0.000 1.104 257 I CA 1.463 62.690 61.300 -0.121 0.000 1.397 257 I CB -0.344 37.620 38.000 -0.061 0.000 1.072 257 I HN 1.040 nan 8.210 nan 0.000 0.417 258 W N 2.560 123.670 121.300 -0.317 0.000 2.388 258 W HA -0.022 4.639 4.660 0.000 0.000 0.294 258 W C -1.215 175.166 176.519 -0.231 0.000 1.212 258 W CA 0.802 57.987 57.345 -0.266 0.000 1.271 258 W CB -2.344 26.657 29.460 -0.766 0.000 1.126 258 W HN 0.082 nan 8.180 nan 0.000 0.535 259 P HA -0.147 nan 4.420 nan 0.000 0.219 259 P C 1.791 178.808 177.300 -0.472 0.000 1.150 259 P CA 2.386 64.860 63.100 -1.044 0.000 0.814 259 P CB -0.262 30.831 31.700 -1.012 0.000 0.787 260 Q N -0.729 118.876 119.800 -0.326 0.000 2.079 260 Q HA -0.093 4.247 4.340 0.001 0.000 0.200 260 Q C 2.122 178.064 176.000 -0.097 0.000 0.974 260 Q CA 1.153 56.852 55.803 -0.173 0.000 0.840 260 Q CB -0.658 28.004 28.738 -0.126 0.000 0.898 260 Q HN 0.303 nan 8.270 nan 0.000 0.430 261 L N 0.086 121.273 121.223 -0.060 0.000 2.056 261 L HA -0.138 4.203 4.340 0.001 0.000 0.207 261 L C 2.536 179.372 176.870 -0.056 0.000 1.078 261 L CA 0.918 55.785 54.840 0.046 0.000 0.749 261 L CB -0.598 41.522 42.059 0.102 0.000 0.901 261 L HN 0.192 nan 8.230 nan 0.000 0.433 262 A N 0.199 122.767 122.820 -0.421 0.000 1.902 262 A HA -0.144 4.176 4.320 0.001 0.000 0.217 262 A C 2.264 179.728 177.584 -0.200 0.000 1.181 262 A CA 1.337 52.883 52.037 -0.817 0.000 0.623 262 A CB -0.668 17.962 19.000 -0.616 0.000 0.818 262 A HN 0.334 nan 8.150 nan 0.000 0.443 263 L N -0.878 120.266 121.223 -0.133 0.000 2.046 263 L HA -0.193 4.147 4.340 0.001 0.000 0.208 263 L C 2.987 179.877 176.870 0.033 0.000 1.077 263 L CA 1.606 56.423 54.840 -0.039 0.000 0.747 263 L CB -0.555 41.456 42.059 -0.080 0.000 0.896 263 L HN 0.477 nan 8.230 nan 0.000 0.432 264 R N -0.537 119.992 120.500 0.049 0.000 2.096 264 R HA -0.246 4.094 4.340 0.001 0.000 0.235 264 R C 1.849 178.251 176.300 0.169 0.000 1.127 264 R CA 1.719 57.875 56.100 0.093 0.000 0.968 264 R CB -1.406 28.955 30.300 0.102 0.000 0.861 264 R HN 0.674 nan 8.270 nan 0.000 0.440 265 W N 0.781 122.110 121.300 0.048 0.000 2.363 265 W HA -0.003 4.658 4.660 0.002 0.000 0.296 265 W C 1.949 178.521 176.519 0.088 0.000 1.212 265 W CA 1.794 59.215 57.345 0.127 0.000 1.260 265 W CB -0.332 29.280 29.460 0.253 0.000 1.131 265 W HN 0.292 nan 8.180 nan 0.000 0.530 266 L N 0.152 121.499 121.223 0.207 0.000 2.093 266 L HA -0.240 4.100 4.340 0.001 0.000 0.208 266 L C 2.631 179.463 176.870 -0.064 0.000 1.085 266 L CA 1.476 56.340 54.840 0.040 0.000 0.755 266 L CB -0.921 41.222 42.059 0.140 0.000 0.904 266 L HN 0.069 nan 8.230 nan 0.000 0.435 267 Q N -0.061 119.729 119.800 -0.016 0.000 2.050 267 Q HA -0.242 4.099 4.340 0.001 0.000 0.202 267 Q C 2.082 178.041 176.000 -0.068 0.000 0.980 267 Q CA 1.663 57.450 55.803 -0.026 0.000 0.840 267 Q CB -0.101 28.638 28.738 0.001 0.000 0.898 267 Q HN 0.526 nan 8.270 nan 0.000 0.424 268 E N 0.254 120.399 120.200 -0.092 0.000 2.153 268 E HA -0.171 4.180 4.350 0.001 0.000 0.194 268 E C 1.762 178.240 176.600 -0.202 0.000 0.988 268 E CA 0.682 57.010 56.400 -0.119 0.000 0.811 268 E CB 0.122 29.759 29.700 -0.105 0.000 0.746 268 E HN 0.254 nan 8.360 nan 0.000 0.466 269 Q N -0.652 118.947 119.800 -0.334 0.000 2.403 269 Q HA 0.057 4.397 4.340 0.001 0.000 0.203 269 Q C 0.981 176.869 176.000 -0.187 0.000 0.932 269 Q CA 0.705 56.291 55.803 -0.362 0.000 0.945 269 Q CB 1.089 29.437 28.738 -0.650 0.000 1.045 269 Q HN 0.417 nan 8.270 nan 0.000 0.511 270 G N 1.094 109.819 108.800 -0.124 0.000 2.160 270 G HA2 -0.258 3.703 3.960 0.001 0.000 0.251 270 G HA3 -0.258 3.703 3.960 0.001 0.000 0.251 270 G C 0.577 175.456 174.900 -0.035 0.000 1.008 270 G CA 0.461 45.524 45.100 -0.062 0.000 0.724 270 G HN 0.416 nan 8.290 nan 0.000 0.514 271 L N -1.544 119.655 121.223 -0.039 0.000 2.664 271 L HA 0.582 4.922 4.340 0.001 0.000 0.233 271 L C 0.506 177.398 176.870 0.037 0.000 1.113 271 L CA -0.025 54.820 54.840 0.008 0.000 0.896 271 L CB 0.523 42.591 42.059 0.015 0.000 1.163 271 L HN 0.258 nan 8.230 nan 0.000 0.497 272 L N -0.449 120.786 121.223 0.020 0.000 2.472 272 L HA 0.716 5.056 4.340 0.001 0.000 0.260 272 L C -0.115 176.768 176.870 0.020 0.000 0.963 272 L CA -0.422 54.437 54.840 0.032 0.000 0.829 272 L CB 1.592 43.670 42.059 0.031 0.000 1.348 272 L HN -0.069 nan 8.230 nan 0.000 0.408 273 A N 0.000 122.838 122.820 0.029 0.000 2.254 273 A HA 0.000 4.320 4.320 0.001 0.000 0.244 273 A CA 0.000 52.050 52.037 0.022 0.000 0.836 273 A CB 0.000 19.020 19.000 0.033 0.000 0.831 273 A HN 0.000 nan 8.150 nan 0.000 0.486