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 3kdm_1_H DATA FIRST_RESID 2 DATA SEQUENCE VQLVESGGGL VQPGGSLRLS cAASGFTFSS YAMSWVRQAP GKGLEWVSAI DATA SEQUENCE SGSGGSTYYA DSVKGRFTIS RDNSKNTLYL QMNSLRAEDT AVYYcARDPG DATA SEQUENCE LWDYYYGMDV WGQGTLVTVS SASTKGPSVF PLAPSSKSTS GGTAALGcLV DATA SEQUENCE KDYFPEPVTV SWNSGALTSS VHTFPAVLQS SGLYSLSSVV TVPSSSLGTQ DATA SEQUENCE TYIcNVNHKP SNTKVDKKAE PK 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 2 V HA 0.000 nan 4.120 nan 0.000 0.244 2 V C 0.000 176.162 176.094 0.113 0.000 1.182 2 V CA 0.000 62.379 62.300 0.132 0.000 1.235 2 V CB 0.000 31.849 31.823 0.043 0.000 1.184 3 Q N 3.876 123.785 119.800 0.182 0.000 2.578 3 Q HA 0.685 5.005 4.340 -0.034 0.000 0.284 3 Q C -1.898 174.187 176.000 0.140 0.000 0.960 3 Q CA -0.856 55.020 55.803 0.122 0.000 0.809 3 Q CB 3.459 32.238 28.738 0.068 0.000 1.462 3 Q HN 0.632 nan 8.270 nan 0.000 0.392 4 L N 1.551 122.829 121.223 0.092 0.000 2.404 4 L HA 0.593 4.912 4.340 -0.034 0.000 0.272 4 L C -1.053 175.838 176.870 0.036 0.000 0.980 4 L CA -0.844 54.025 54.840 0.048 0.000 0.836 4 L CB 2.071 44.155 42.059 0.043 0.000 1.238 4 L HN 0.294 nan 8.230 nan 0.000 0.408 5 V N 2.707 122.623 119.914 0.004 0.000 2.384 5 V HA 0.362 4.462 4.120 -0.034 0.000 0.287 5 V C -0.041 176.076 176.094 0.038 0.000 1.020 5 V CA -0.745 61.571 62.300 0.026 0.000 0.850 5 V CB 1.712 33.541 31.823 0.011 0.000 0.987 5 V HN 0.690 nan 8.190 nan 0.000 0.436 6 E N 2.806 123.052 120.200 0.077 0.000 2.283 6 E HA 0.761 5.091 4.350 -0.034 0.000 0.267 6 E C -0.294 176.362 176.600 0.094 0.000 1.045 6 E CA -0.458 56.018 56.400 0.126 0.000 0.884 6 E CB 1.910 31.727 29.700 0.195 0.000 1.106 6 E HN 0.811 nan 8.360 nan 0.000 0.408 7 S N -0.867 114.898 115.700 0.108 0.000 2.588 7 S HA 0.672 5.122 4.470 -0.034 0.000 0.269 7 S C 0.389 175.009 174.600 0.034 0.000 1.157 7 S CA -0.256 57.977 58.200 0.055 0.000 0.824 7 S CB 1.603 64.828 63.200 0.042 0.000 1.126 7 S HN 0.870 nan 8.310 nan 0.000 0.464 8 G N -0.310 108.485 108.800 -0.009 0.000 2.211 8 G HA2 0.079 4.018 3.960 -0.034 0.000 0.201 8 G HA3 0.079 4.018 3.960 -0.034 0.000 0.201 8 G C 0.748 175.595 174.900 -0.088 0.000 0.997 8 G CA 0.149 45.221 45.100 -0.046 0.000 0.652 8 G HN 1.603 nan 8.290 nan 0.000 0.500 9 G N -0.217 108.536 108.800 -0.078 0.000 2.716 9 G HA2 0.698 4.637 3.960 -0.034 0.000 0.251 9 G HA3 0.698 4.637 3.960 -0.034 0.000 0.251 9 G C 0.639 175.493 174.900 -0.076 0.000 1.224 9 G CA 1.011 46.053 45.100 -0.096 0.000 0.891 9 G HN 1.757 nan 8.290 nan 0.000 0.561 10 G N -1.613 107.146 108.800 -0.067 0.000 2.324 10 G HA2 0.482 4.421 3.960 -0.034 0.000 0.293 10 G HA3 0.482 4.421 3.960 -0.034 0.000 0.293 10 G C -1.706 173.178 174.900 -0.027 0.000 1.297 10 G CA -0.455 44.617 45.100 -0.046 0.000 0.853 10 G HN 1.265 nan 8.290 nan 0.000 0.535 11 L N 0.621 121.844 121.223 0.000 0.000 2.276 11 L HA 0.846 5.166 4.340 -0.034 0.000 0.286 11 L C -0.205 176.688 176.870 0.039 0.000 1.061 11 L CA -0.690 54.177 54.840 0.046 0.000 0.807 11 L CB 1.229 43.348 42.059 0.099 0.000 1.177 11 L HN 0.897 nan 8.230 nan 0.000 0.429 12 V N 5.303 125.242 119.914 0.042 0.000 2.876 12 V HA 0.474 4.574 4.120 -0.034 0.000 0.312 12 V C -0.614 175.504 176.094 0.041 0.000 1.085 12 V CA -0.652 61.659 62.300 0.018 0.000 0.945 12 V CB 2.308 34.117 31.823 -0.023 0.000 1.017 12 V HN 0.863 nan 8.190 nan 0.000 0.428 13 Q N 5.119 124.936 119.800 0.028 0.000 2.340 13 Q HA 0.336 4.655 4.340 -0.034 0.000 0.249 13 Q C -2.367 173.650 176.000 0.027 0.000 0.957 13 Q CA -1.571 54.251 55.803 0.031 0.000 0.882 13 Q CB 0.831 29.580 28.738 0.018 0.000 1.235 13 Q HN 0.525 nan 8.270 nan 0.000 0.439 14 P HA -0.125 nan 4.420 nan 0.000 0.269 14 P C 0.773 178.087 177.300 0.023 0.000 1.205 14 P CA 0.983 64.103 63.100 0.033 0.000 0.780 14 P CB 0.227 31.945 31.700 0.030 0.000 0.858 15 G N 0.171 108.987 108.800 0.026 0.000 2.300 15 G HA2 -0.267 3.673 3.960 -0.034 0.000 0.267 15 G HA3 -0.267 3.673 3.960 -0.034 0.000 0.267 15 G C 0.785 175.691 174.900 0.010 0.000 0.980 15 G CA 0.610 45.721 45.100 0.018 0.000 0.635 15 G HN 0.910 nan 8.290 nan 0.000 0.552 16 G N -0.854 107.950 108.800 0.006 0.000 2.588 16 G HA2 0.566 4.506 3.960 -0.034 0.000 0.278 16 G HA3 0.566 4.506 3.960 -0.034 0.000 0.278 16 G C 0.018 174.901 174.900 -0.028 0.000 1.307 16 G CA 0.714 45.808 45.100 -0.011 0.000 1.016 16 G HN 0.883 nan 8.290 nan 0.000 0.503 17 S N -1.485 114.184 115.700 -0.052 0.000 2.599 17 S HA 0.715 5.165 4.470 -0.034 0.000 0.294 17 S C -1.279 173.248 174.600 -0.122 0.000 1.094 17 S CA -0.405 57.741 58.200 -0.089 0.000 0.931 17 S CB 1.876 65.028 63.200 -0.080 0.000 1.093 17 S HN 0.573 nan 8.310 nan 0.000 0.488 18 L N 1.701 122.813 121.223 -0.185 0.000 2.506 18 L HA 0.574 4.894 4.340 -0.034 0.000 0.257 18 L C -1.093 175.621 176.870 -0.260 0.000 0.964 18 L CA -0.362 54.351 54.840 -0.211 0.000 0.836 18 L CB 2.003 43.915 42.059 -0.245 0.000 1.384 18 L HN 0.735 nan 8.230 nan 0.000 0.410 19 R N 4.556 124.930 120.500 -0.210 0.000 2.360 19 R HA 0.690 5.010 4.340 -0.034 0.000 0.318 19 R C -1.635 174.557 176.300 -0.180 0.000 0.950 19 R CA -0.577 55.404 56.100 -0.199 0.000 0.837 19 R CB 0.794 31.007 30.300 -0.145 0.000 1.165 19 R HN 0.729 nan 8.270 nan 0.000 0.458 20 L N 2.559 123.627 121.223 -0.259 0.000 2.357 20 L HA 0.432 4.752 4.340 -0.034 0.000 0.273 20 L C 0.054 177.000 176.870 0.127 0.000 1.080 20 L CA -0.559 54.167 54.840 -0.190 0.000 0.803 20 L CB 1.901 43.641 42.059 -0.533 0.000 1.174 20 L HN 0.645 nan 8.230 nan 0.000 0.443 21 S N 0.414 116.264 115.700 0.250 0.000 2.566 21 S HA 0.545 4.995 4.470 -0.034 0.000 0.298 21 S C -1.197 173.599 174.600 0.328 0.000 1.083 21 S CA -0.544 57.883 58.200 0.377 0.000 0.978 21 S CB 2.046 65.441 63.200 0.326 0.000 1.073 21 S HN 0.711 nan 8.310 nan 0.000 0.491 22 c N 3.026 121.704 118.600 0.129 0.000 2.892 22 c HA 0.750 5.300 4.570 -0.034 0.000 0.360 22 c C -0.284 173.690 174.090 -0.193 0.000 1.054 22 c CA -0.446 55.873 56.329 -0.018 0.000 1.326 22 c CB -1.152 41.241 42.510 -0.194 0.000 1.806 22 c HN 0.946 nan 8.230 nan 0.000 0.490 23 A N 4.466 127.195 122.820 -0.151 0.000 2.260 23 A HA 0.802 5.102 4.320 -0.034 0.000 0.308 23 A C 0.341 177.766 177.584 -0.264 0.000 1.254 23 A CA 0.210 52.105 52.037 -0.238 0.000 0.874 23 A CB 0.641 19.562 19.000 -0.133 0.000 1.153 23 A HN 1.830 nan 8.150 nan 0.000 0.527 24 A N 2.691 125.227 122.820 -0.474 0.000 2.309 24 A HA 0.731 5.031 4.320 -0.034 0.000 0.298 24 A C 0.449 177.791 177.584 -0.404 0.000 1.165 24 A CA 0.202 51.964 52.037 -0.458 0.000 0.821 24 A CB 0.319 18.844 19.000 -0.791 0.000 1.102 24 A HN 1.942 nan 8.150 nan 0.000 0.500 25 S N 0.815 116.368 115.700 -0.245 0.000 2.595 25 S HA 0.728 5.178 4.470 -0.034 0.000 0.281 25 S C 0.525 175.101 174.600 -0.040 0.000 1.117 25 S CA 0.191 58.290 58.200 -0.169 0.000 0.873 25 S CB 1.325 64.476 63.200 -0.083 0.000 1.108 25 S HN 2.592 nan 8.310 nan 0.000 0.477 26 G N 0.355 109.145 108.800 -0.017 0.000 2.179 26 G HA2 -0.123 3.816 3.960 -0.034 0.000 0.260 26 G HA3 -0.123 3.816 3.960 -0.034 0.000 0.260 26 G C -0.175 174.863 174.900 0.229 0.000 0.977 26 G CA 0.739 45.901 45.100 0.103 0.000 0.641 26 G HN 1.990 nan 8.290 nan 0.000 0.533 27 F N -2.625 117.342 119.950 0.028 0.000 2.741 27 F HA 0.717 5.223 4.527 -0.035 0.000 0.313 27 F C -0.106 175.773 175.800 0.131 0.000 1.153 27 F CA -0.864 57.179 58.000 0.071 0.000 0.931 27 F CB 0.548 39.571 39.000 0.038 0.000 1.335 27 F HN -0.035 nan 8.300 nan 0.000 0.460 28 T N 3.113 117.861 114.554 0.322 0.000 3.455 28 T HA 0.076 4.406 4.350 -0.034 0.000 0.286 28 T C 0.736 175.581 174.700 0.242 0.000 1.157 28 T CA 0.012 62.211 62.100 0.166 0.000 1.090 28 T CB -0.798 68.123 68.868 0.089 0.000 1.112 28 T HN 0.574 nan 8.240 nan 0.000 0.779 29 F N 3.150 122.994 119.950 -0.177 0.000 2.184 29 F HA -0.246 4.260 4.527 -0.035 0.000 0.301 29 F C 2.361 178.179 175.800 0.030 0.000 1.076 29 F CA 1.888 59.809 58.000 -0.133 0.000 1.295 29 F CB -0.267 38.523 39.000 -0.350 0.000 1.026 29 F HN 0.537 nan 8.300 nan 0.000 0.494 30 S N -1.981 113.678 115.700 -0.068 0.000 2.453 30 S HA -0.096 4.354 4.470 -0.034 0.000 0.231 30 S C 1.956 176.416 174.600 -0.234 0.000 1.005 30 S CA 0.996 59.093 58.200 -0.173 0.000 0.949 30 S CB -0.594 62.566 63.200 -0.068 0.000 0.774 30 S HN 0.291 nan 8.310 nan 0.000 0.510 31 S N 0.373 115.886 115.700 -0.312 0.000 2.561 31 S HA 0.273 4.723 4.470 -0.034 0.000 0.225 31 S C -0.630 173.489 174.600 -0.802 0.000 0.977 31 S CA 0.001 57.830 58.200 -0.618 0.000 0.926 31 S CB -0.187 62.471 63.200 -0.904 0.000 0.769 31 S HN 0.658 nan 8.310 nan 0.000 0.533 32 Y N 0.369 120.586 120.300 -0.138 0.000 2.406 32 Y HA 0.591 5.120 4.550 -0.035 0.000 0.340 32 Y C 0.116 175.921 175.900 -0.158 0.000 0.975 32 Y CA -1.410 56.617 58.100 -0.122 0.000 1.056 32 Y CB 1.053 39.452 38.460 -0.102 0.000 1.210 32 Y HN -0.026 nan 8.280 nan 0.000 0.448 33 A N 4.792 127.657 122.820 0.075 0.000 2.498 33 A HA 0.458 4.758 4.320 -0.034 0.000 0.239 33 A C -0.211 177.294 177.584 -0.132 0.000 1.068 33 A CA 0.152 52.145 52.037 -0.073 0.000 0.766 33 A CB 0.098 18.951 19.000 -0.245 0.000 1.003 33 A HN 0.674 nan 8.150 nan 0.000 0.497 34 M N 0.825 120.322 119.600 -0.170 0.000 2.761 34 M HA 0.632 5.092 4.480 -0.034 0.000 0.305 34 M C -0.101 176.084 176.300 -0.191 0.000 1.235 34 M CA -0.382 54.797 55.300 -0.201 0.000 0.850 34 M CB 1.859 34.347 32.600 -0.187 0.000 1.744 34 M HN 0.731 nan 8.290 nan 0.000 0.480 35 S N -0.401 115.140 115.700 -0.265 0.000 2.537 35 S HA 0.678 5.127 4.470 -0.034 0.000 0.270 35 S C -2.427 172.024 174.600 -0.248 0.000 1.142 35 S CA -0.567 57.553 58.200 -0.134 0.000 0.870 35 S CB 1.147 64.320 63.200 -0.045 0.000 1.112 35 S HN 0.569 nan 8.310 nan 0.000 0.466 36 W N 2.844 124.150 121.300 0.011 0.000 2.376 36 W HA 0.641 5.283 4.660 -0.030 0.000 0.312 36 W C -0.774 175.753 176.519 0.014 0.000 1.060 36 W CA -0.565 56.804 57.345 0.040 0.000 1.221 36 W CB 1.556 31.070 29.460 0.090 0.000 1.281 36 W HN 0.373 nan 8.180 nan 0.000 0.456 37 V N 4.724 124.868 119.914 0.384 0.000 2.555 37 V HA 0.613 4.713 4.120 -0.034 0.000 0.302 37 V C -0.012 176.295 176.094 0.355 0.000 1.038 37 V CA -1.249 61.263 62.300 0.353 0.000 0.887 37 V CB 1.592 33.683 31.823 0.448 0.000 0.991 37 V HN 0.595 nan 8.190 nan 0.000 0.434 38 R N 3.174 123.748 120.500 0.124 0.000 2.892 38 R HA 0.832 5.152 4.340 -0.034 0.000 0.265 38 R C -1.066 175.253 176.300 0.032 0.000 1.025 38 R CA -0.913 55.113 56.100 -0.124 0.000 0.982 38 R CB 2.238 32.108 30.300 -0.717 0.000 1.185 38 R HN 0.656 nan 8.270 nan 0.000 0.484 39 Q N 1.703 121.515 119.800 0.018 0.000 2.295 39 Q HA 0.457 4.776 4.340 -0.034 0.000 0.259 39 Q C -1.453 174.568 176.000 0.033 0.000 0.966 39 Q CA -0.564 55.282 55.803 0.073 0.000 0.763 39 Q CB 2.201 31.041 28.738 0.170 0.000 1.283 39 Q HN 0.869 nan 8.270 nan 0.000 0.445 40 A N 4.596 127.434 122.820 0.029 0.000 2.406 40 A HA 0.509 4.809 4.320 -0.034 0.000 0.243 40 A C -2.283 175.335 177.584 0.057 0.000 1.082 40 A CA -1.076 50.987 52.037 0.045 0.000 0.786 40 A CB -0.237 18.794 19.000 0.050 0.000 1.029 40 A HN 0.603 nan 8.150 nan 0.000 0.495 41 P HA 0.191 nan 4.420 nan 0.000 0.260 41 P C 0.998 178.335 177.300 0.062 0.000 1.185 41 P CA 1.950 65.089 63.100 0.064 0.000 0.763 41 P CB 0.302 32.050 31.700 0.081 0.000 0.776 42 G N 1.926 110.759 108.800 0.055 0.000 2.245 42 G HA2 -0.240 3.699 3.960 -0.034 0.000 0.264 42 G HA3 -0.240 3.699 3.960 -0.034 0.000 0.264 42 G C 0.399 175.326 174.900 0.044 0.000 0.985 42 G CA 0.164 45.294 45.100 0.049 0.000 0.625 42 G HN 0.476 nan 8.290 nan 0.000 0.536 43 K N 0.663 121.092 120.400 0.047 0.000 2.419 43 K HA 0.683 4.983 4.320 -0.034 0.000 0.246 43 K C 1.003 177.629 176.600 0.044 0.000 1.037 43 K CA 0.044 56.358 56.287 0.044 0.000 0.982 43 K CB 0.104 32.632 32.500 0.046 0.000 1.283 43 K HN 0.381 nan 8.250 nan 0.000 0.500 44 G N -0.060 108.766 108.800 0.044 0.000 2.522 44 G HA2 0.456 4.396 3.960 -0.034 0.000 0.304 44 G HA3 0.456 4.396 3.960 -0.034 0.000 0.304 44 G C -0.302 174.636 174.900 0.064 0.000 1.210 44 G CA -0.824 44.303 45.100 0.045 0.000 0.960 44 G HN 0.311 nan 8.290 nan 0.000 0.497 45 L N 0.083 121.348 121.223 0.071 0.000 2.453 45 L HA 0.248 4.567 4.340 -0.034 0.000 0.272 45 L C 0.536 177.488 176.870 0.136 0.000 1.182 45 L CA 0.239 55.148 54.840 0.115 0.000 0.858 45 L CB 0.569 42.701 42.059 0.122 0.000 1.120 45 L HN 0.528 nan 8.230 nan 0.000 0.474 46 E N 2.852 123.140 120.200 0.147 0.000 2.185 46 E HA 0.126 4.456 4.350 -0.034 0.000 0.261 46 E C -1.325 175.404 176.600 0.214 0.000 0.879 46 E CA -0.856 55.636 56.400 0.154 0.000 0.756 46 E CB 1.124 30.874 29.700 0.084 0.000 1.152 46 E HN 0.478 nan 8.360 nan 0.000 0.416 47 W N 5.698 127.062 121.300 0.107 0.000 2.308 47 W HA 0.130 4.773 4.660 -0.029 0.000 0.324 47 W C -0.341 176.262 176.519 0.139 0.000 1.387 47 W CA 0.055 57.474 57.345 0.123 0.000 1.250 47 W CB 0.825 30.341 29.460 0.095 0.000 1.257 47 W HN 0.391 nan 8.180 nan 0.000 0.554 48 V N 4.008 123.549 119.914 -0.621 0.000 2.911 48 V HA 0.163 4.263 4.120 -0.034 0.000 0.237 48 V C 0.559 176.138 176.094 -0.858 0.000 1.156 48 V CA 1.201 63.216 62.300 -0.474 0.000 1.180 48 V CB -0.003 31.806 31.823 -0.023 0.000 0.932 48 V HN 0.629 nan 8.190 nan 0.000 0.483 49 S N -0.952 114.140 115.700 -1.013 0.000 2.587 49 S HA 0.860 5.309 4.470 -0.034 0.000 0.269 49 S C -0.985 173.498 174.600 -0.194 0.000 1.154 49 S CA -0.011 57.800 58.200 -0.649 0.000 0.824 49 S CB 2.178 65.362 63.200 -0.025 0.000 1.118 49 S HN 1.040 nan 8.310 nan 0.000 0.462 50 A N 0.921 123.809 122.820 0.114 0.000 2.606 50 A HA 0.888 5.188 4.320 -0.034 0.000 0.293 50 A C -1.482 176.205 177.584 0.172 0.000 1.082 50 A CA -0.737 51.461 52.037 0.269 0.000 0.685 50 A CB 1.390 20.672 19.000 0.470 0.000 1.284 50 A HN 1.505 nan 8.150 nan 0.000 0.408 51 I N 1.091 121.732 120.570 0.119 0.000 2.656 51 I HA 0.495 4.645 4.170 -0.034 0.000 0.292 51 I C 0.482 176.651 176.117 0.086 0.000 1.144 51 I CA -0.417 60.930 61.300 0.078 0.000 1.038 51 I CB 2.309 40.312 38.000 0.005 0.000 1.244 51 I HN 0.974 nan 8.210 nan 0.000 0.420 52 S N 4.447 120.236 115.700 0.148 0.000 2.587 52 S HA 0.150 4.600 4.470 -0.034 0.000 0.260 52 S C 1.286 175.889 174.600 0.005 0.000 1.353 52 S CA 0.144 58.432 58.200 0.146 0.000 0.995 52 S CB 1.123 64.441 63.200 0.197 0.000 0.912 52 S HN 0.909 nan 8.310 nan 0.000 0.568 53 G N 0.597 109.392 108.800 -0.009 0.000 2.442 53 G HA2 -0.192 3.748 3.960 -0.034 0.000 0.219 53 G HA3 -0.192 3.748 3.960 -0.034 0.000 0.219 53 G C 1.506 176.330 174.900 -0.127 0.000 1.141 53 G CA 0.950 45.977 45.100 -0.120 0.000 0.763 53 G HN 1.134 nan 8.290 nan 0.000 0.554 54 S N -0.933 114.735 115.700 -0.053 0.000 2.548 54 S HA 0.384 4.834 4.470 -0.034 0.000 0.215 54 S C 1.929 176.522 174.600 -0.012 0.000 0.976 54 S CA 0.880 59.062 58.200 -0.031 0.000 0.908 54 S CB 0.129 63.325 63.200 -0.007 0.000 0.781 54 S HN 1.539 nan 8.310 nan 0.000 0.519 55 G N 0.596 109.386 108.800 -0.016 0.000 2.234 55 G HA2 -0.264 3.676 3.960 -0.034 0.000 0.260 55 G HA3 -0.264 3.676 3.960 -0.034 0.000 0.260 55 G C 1.051 175.945 174.900 -0.011 0.000 0.987 55 G CA 0.157 45.258 45.100 0.002 0.000 0.625 55 G HN 1.032 nan 8.290 nan 0.000 0.532 56 G N -0.274 108.520 108.800 -0.011 0.000 2.443 56 G HA2 0.310 4.250 3.960 -0.034 0.000 0.219 56 G HA3 0.310 4.250 3.960 -0.034 0.000 0.219 56 G C 0.677 175.537 174.900 -0.067 0.000 1.131 56 G CA 1.582 46.673 45.100 -0.015 0.000 0.775 56 G HN 1.080 nan 8.290 nan 0.000 0.547 57 S N 0.022 115.648 115.700 -0.123 0.000 2.552 57 S HA 0.561 5.011 4.470 -0.034 0.000 0.314 57 S C -0.192 174.085 174.600 -0.539 0.000 1.099 57 S CA -0.659 57.301 58.200 -0.400 0.000 1.070 57 S CB 1.839 64.833 63.200 -0.344 0.000 0.998 57 S HN 0.444 nan 8.310 nan 0.000 0.474 58 T N 0.795 114.989 114.554 -0.600 0.000 2.912 58 T HA 0.814 5.144 4.350 -0.034 0.000 0.288 58 T C -1.207 173.054 174.700 -0.732 0.000 1.030 58 T CA -0.632 61.201 62.100 -0.445 0.000 1.020 58 T CB 0.825 69.617 68.868 -0.126 0.000 1.056 58 T HN 0.469 nan 8.240 nan 0.000 0.480 59 Y N -0.424 119.664 120.300 -0.352 0.000 2.562 59 Y HA 0.673 5.201 4.550 -0.038 0.000 0.345 59 Y C -1.203 174.440 175.900 -0.428 0.000 1.045 59 Y CA -1.342 56.663 58.100 -0.158 0.000 1.028 59 Y CB 2.001 40.522 38.460 0.102 0.000 1.297 59 Y HN 0.716 nan 8.280 nan 0.000 0.463 60 Y N 0.095 120.616 120.300 0.368 0.000 2.534 60 Y HA 0.714 5.257 4.550 -0.011 0.000 0.345 60 Y C -0.019 175.938 175.900 0.096 0.000 1.031 60 Y CA -1.534 56.625 58.100 0.099 0.000 1.022 60 Y CB 1.813 40.319 38.460 0.077 0.000 1.292 60 Y HN 0.768 nan 8.280 nan 0.000 0.459 61 A N 1.151 123.956 122.820 -0.026 0.000 2.332 61 A HA 0.225 4.525 4.320 -0.034 0.000 0.258 61 A C 0.672 178.318 177.584 0.104 0.000 1.087 61 A CA -0.106 51.990 52.037 0.099 0.000 0.802 61 A CB 0.240 19.202 19.000 -0.062 0.000 1.042 61 A HN 0.905 nan 8.150 nan 0.000 0.489 62 D N 0.825 121.297 120.400 0.121 0.000 2.120 62 D HA -0.177 4.442 4.640 -0.034 0.000 0.191 62 D C 2.354 178.647 176.300 -0.012 0.000 0.994 62 D CA 2.673 56.710 54.000 0.063 0.000 0.838 62 D CB -0.416 40.425 40.800 0.069 0.000 0.976 62 D HN 0.679 nan 8.370 nan 0.000 0.447 63 S N -0.849 114.837 115.700 -0.024 0.000 2.512 63 S HA -0.148 4.302 4.470 -0.034 0.000 0.253 63 S C 1.632 176.110 174.600 -0.203 0.000 0.984 63 S CA 1.027 59.179 58.200 -0.080 0.000 0.962 63 S CB -0.145 63.023 63.200 -0.055 0.000 0.747 63 S HN 0.145 nan 8.310 nan 0.000 0.525 64 V N 0.834 120.600 119.914 -0.248 0.000 3.408 64 V HA 0.087 4.186 4.120 -0.034 0.000 0.263 64 V C 2.086 177.980 176.094 -0.332 0.000 1.503 64 V CA 0.415 62.404 62.300 -0.518 0.000 1.046 64 V CB 0.380 31.866 31.823 -0.562 0.000 0.851 64 V HN 0.610 nan 8.190 nan 0.000 0.435 65 K N 1.309 121.623 120.400 -0.144 0.000 2.077 65 K HA -0.185 4.115 4.320 -0.034 0.000 0.213 65 K C 2.027 178.554 176.600 -0.123 0.000 1.051 65 K CA 2.324 58.554 56.287 -0.094 0.000 0.929 65 K CB -1.152 31.343 32.500 -0.009 0.000 0.715 65 K HN 0.351 nan 8.250 nan 0.000 0.451 66 G N 1.854 110.595 108.800 -0.098 0.000 2.553 66 G HA2 -0.322 3.617 3.960 -0.034 0.000 0.218 66 G HA3 -0.322 3.617 3.960 -0.034 0.000 0.218 66 G C 1.398 176.265 174.900 -0.055 0.000 1.195 66 G CA 1.478 46.536 45.100 -0.068 0.000 0.779 66 G HN 0.527 nan 8.290 nan 0.000 0.577 67 R N -1.160 119.322 120.500 -0.031 0.000 2.437 67 R HA 0.424 4.744 4.340 -0.034 0.000 0.257 67 R C -0.472 176.017 176.300 0.316 0.000 0.927 67 R CA -0.654 55.505 56.100 0.098 0.000 1.078 67 R CB -0.324 30.046 30.300 0.117 0.000 1.161 67 R HN 0.225 nan 8.270 nan 0.000 0.529 68 F N 0.285 120.149 119.950 -0.144 0.000 2.492 68 F HA 0.665 5.189 4.527 -0.004 0.000 0.327 68 F C 0.038 175.677 175.800 -0.268 0.000 1.079 68 F CA -1.572 56.339 58.000 -0.149 0.000 0.967 68 F CB 2.191 41.145 39.000 -0.077 0.000 1.169 68 F HN -0.237 nan 8.300 nan 0.000 0.472 69 T N 3.979 118.533 114.554 0.002 0.000 3.031 69 T HA 0.426 4.756 4.350 -0.034 0.000 0.305 69 T C -0.519 174.340 174.700 0.265 0.000 0.985 69 T CA -0.380 61.715 62.100 -0.009 0.000 1.008 69 T CB 1.362 70.214 68.868 -0.027 0.000 1.005 69 T HN 0.492 nan 8.240 nan 0.000 0.444 70 I N 3.515 124.488 120.570 0.672 0.000 2.612 70 I HA 0.688 4.837 4.170 -0.034 0.000 0.295 70 I C 0.078 176.414 176.117 0.366 0.000 1.011 70 I CA 0.230 61.815 61.300 0.475 0.000 1.326 70 I CB 0.799 39.010 38.000 0.352 0.000 1.427 70 I HN 0.848 nan 8.210 nan 0.000 0.537 71 S N 6.266 122.166 115.700 0.333 0.000 2.636 71 S HA 0.762 5.211 4.470 -0.034 0.000 0.268 71 S C -0.904 173.872 174.600 0.293 0.000 1.159 71 S CA -1.029 57.341 58.200 0.283 0.000 0.815 71 S CB 2.122 65.493 63.200 0.284 0.000 1.130 71 S HN 0.961 nan 8.310 nan 0.000 0.471 72 R N -0.148 120.509 120.500 0.262 0.000 2.716 72 R HA 0.739 5.059 4.340 -0.034 0.000 0.271 72 R C -2.545 173.914 176.300 0.265 0.000 1.028 72 R CA -0.601 55.639 56.100 0.233 0.000 0.883 72 R CB 1.472 31.877 30.300 0.175 0.000 1.250 72 R HN 0.612 nan 8.270 nan 0.000 0.465 73 D N 0.914 121.482 120.400 0.279 0.000 2.402 73 D HA 0.280 4.900 4.640 -0.034 0.000 0.252 73 D C -0.683 175.742 176.300 0.208 0.000 1.294 73 D CA -0.529 53.602 54.000 0.218 0.000 0.948 73 D CB 1.321 42.239 40.800 0.197 0.000 1.202 73 D HN 0.608 nan 8.370 nan 0.000 0.561 74 N N 1.357 120.190 118.700 0.222 0.000 2.467 74 N HA -0.069 4.651 4.740 -0.034 0.000 0.184 74 N C 1.270 176.833 175.510 0.088 0.000 1.106 74 N CA 0.191 53.390 53.050 0.248 0.000 0.892 74 N CB 0.545 39.140 38.487 0.180 0.000 0.969 74 N HN 0.248 nan 8.380 nan 0.000 0.454 75 S N 0.581 116.310 115.700 0.048 0.000 2.404 75 S HA 0.128 4.578 4.470 -0.034 0.000 0.223 75 S C 1.548 176.130 174.600 -0.029 0.000 1.040 75 S CA 0.668 58.873 58.200 0.008 0.000 0.957 75 S CB 0.280 63.489 63.200 0.016 0.000 0.826 75 S HN 0.163 nan 8.310 nan 0.000 0.491 76 K N 0.907 121.292 120.400 -0.024 0.000 2.487 76 K HA 0.189 4.489 4.320 -0.034 0.000 0.192 76 K C -0.137 176.339 176.600 -0.206 0.000 1.027 76 K CA 0.094 56.342 56.287 -0.064 0.000 1.054 76 K CB 0.062 32.570 32.500 0.013 0.000 0.824 76 K HN 0.198 nan 8.250 nan 0.000 0.510 77 N N 1.604 120.127 118.700 -0.295 0.000 2.714 77 N HA -0.132 4.587 4.740 -0.034 0.000 0.253 77 N C -1.534 173.256 175.510 -1.201 0.000 1.024 77 N CA 1.180 53.743 53.050 -0.810 0.000 0.726 77 N CB -1.239 36.871 38.487 -0.629 0.000 0.908 77 N HN 0.096 nan 8.380 nan 0.000 0.542 78 T N 0.094 114.127 114.554 -0.869 0.000 2.921 78 T HA 0.528 4.858 4.350 -0.034 0.000 0.297 78 T C -0.234 174.053 174.700 -0.689 0.000 1.013 78 T CA -0.664 60.995 62.100 -0.735 0.000 0.990 78 T CB 2.213 70.817 68.868 -0.441 0.000 1.023 78 T HN 0.214 nan 8.240 nan 0.000 0.447 79 L N 3.458 124.367 121.223 -0.525 0.000 2.343 79 L HA 0.736 5.055 4.340 -0.034 0.000 0.275 79 L C -1.684 174.969 176.870 -0.361 0.000 1.056 79 L CA -0.386 54.303 54.840 -0.251 0.000 0.804 79 L CB 0.628 42.642 42.059 -0.076 0.000 1.203 79 L HN 0.675 nan 8.230 nan 0.000 0.440 80 Y N 4.349 124.916 120.300 0.445 0.000 2.477 80 Y HA 0.551 5.079 4.550 -0.037 0.000 0.347 80 Y C -0.674 175.446 175.900 0.366 0.000 0.981 80 Y CA -0.890 57.434 58.100 0.373 0.000 1.033 80 Y CB 1.898 40.454 38.460 0.160 0.000 1.245 80 Y HN 0.440 nan 8.280 nan 0.000 0.455 81 L N 3.634 124.893 121.223 0.060 0.000 2.599 81 L HA 0.379 4.699 4.340 -0.034 0.000 0.241 81 L C -0.352 176.330 176.870 -0.314 0.000 1.207 81 L CA -0.774 53.835 54.840 -0.384 0.000 0.987 81 L CB 0.150 41.442 42.059 -1.278 0.000 1.318 81 L HN 0.624 nan 8.230 nan 0.000 0.458 82 Q N 2.850 122.591 119.800 -0.098 0.000 2.339 82 Q HA 0.009 4.329 4.340 -0.034 0.000 0.308 82 Q C -0.798 175.024 176.000 -0.297 0.000 1.097 82 Q CA 1.448 57.157 55.803 -0.156 0.000 1.007 82 Q CB 0.244 28.934 28.738 -0.080 0.000 1.051 82 Q HN 0.624 nan 8.270 nan 0.000 0.381 83 M N 5.357 124.705 119.600 -0.420 0.000 2.125 83 M HA 0.430 4.890 4.480 -0.034 0.000 0.321 83 M C -1.264 174.794 176.300 -0.402 0.000 0.983 83 M CA -0.449 54.457 55.300 -0.656 0.000 0.934 83 M CB 0.978 33.008 32.600 -0.951 0.000 1.542 83 M HN 0.662 nan 8.290 nan 0.000 0.424 84 N N 1.197 119.747 118.700 -0.251 0.000 2.453 84 N HA 0.464 5.184 4.740 -0.034 0.000 0.290 84 N C -0.393 175.116 175.510 -0.002 0.000 1.250 84 N CA -0.465 52.520 53.050 -0.108 0.000 0.815 84 N CB 1.784 40.229 38.487 -0.070 0.000 1.381 84 N HN 0.702 nan 8.380 nan 0.000 0.510 85 S N -0.598 115.107 115.700 0.008 0.000 3.635 85 S HA -0.165 4.285 4.470 -0.034 0.000 0.328 85 S C 0.250 174.904 174.600 0.090 0.000 1.135 85 S CA 0.152 58.380 58.200 0.047 0.000 0.942 85 S CB -1.812 61.423 63.200 0.058 0.000 0.930 85 S HN 0.430 nan 8.310 nan 0.000 0.512 86 L N 0.789 122.049 121.223 0.063 0.000 2.514 86 L HA 0.201 4.521 4.340 -0.034 0.000 0.280 86 L C 0.964 177.893 176.870 0.098 0.000 1.223 86 L CA 0.557 55.459 54.840 0.104 0.000 0.864 86 L CB 0.264 42.331 42.059 0.014 0.000 1.118 86 L HN 0.309 nan 8.230 nan 0.000 0.494 87 R N 1.689 122.265 120.500 0.127 0.000 2.919 87 R HA 0.570 4.890 4.340 -0.034 0.000 0.260 87 R C 0.614 176.974 176.300 0.100 0.000 1.067 87 R CA -0.254 55.899 56.100 0.089 0.000 1.003 87 R CB 0.791 31.131 30.300 0.067 0.000 1.192 87 R HN 0.563 nan 8.270 nan 0.000 0.488 88 A N 0.664 123.533 122.820 0.081 0.000 1.972 88 A HA -0.161 4.139 4.320 -0.034 0.000 0.219 88 A C 1.128 178.773 177.584 0.102 0.000 1.169 88 A CA 1.577 53.668 52.037 0.091 0.000 0.635 88 A CB -0.465 18.580 19.000 0.075 0.000 0.810 88 A HN 0.770 nan 8.150 nan 0.000 0.446 89 E N 0.640 120.893 120.200 0.089 0.000 2.511 89 E HA -0.010 4.320 4.350 -0.034 0.000 0.196 89 E C 0.296 176.967 176.600 0.118 0.000 1.066 89 E CA 0.587 57.039 56.400 0.085 0.000 0.871 89 E CB 0.013 29.746 29.700 0.054 0.000 0.863 89 E HN 0.542 nan 8.360 nan 0.000 0.520 90 D N 0.133 120.638 120.400 0.175 0.000 2.328 90 D HA -0.011 4.609 4.640 -0.034 0.000 0.226 90 D C -0.139 176.359 176.300 0.329 0.000 1.066 90 D CA 0.292 54.475 54.000 0.306 0.000 0.861 90 D CB 0.081 41.163 40.800 0.470 0.000 0.912 90 D HN -0.027 nan 8.370 nan 0.000 0.521 91 T N 1.569 116.250 114.554 0.212 0.000 2.784 91 T HA 0.451 4.781 4.350 -0.034 0.000 0.291 91 T C 0.184 174.986 174.700 0.170 0.000 0.942 91 T CA 0.039 62.253 62.100 0.189 0.000 1.161 91 T CB 0.583 69.537 68.868 0.143 0.000 0.885 91 T HN 0.178 nan 8.240 nan 0.000 0.534 92 A N 3.290 126.233 122.820 0.205 0.000 2.549 92 A HA 0.574 4.874 4.320 -0.034 0.000 0.291 92 A C -0.991 176.671 177.584 0.129 0.000 1.034 92 A CA -0.802 51.289 52.037 0.091 0.000 0.655 92 A CB 0.773 19.708 19.000 -0.108 0.000 1.299 92 A HN 0.529 nan 8.150 nan 0.000 0.427 93 V N 1.421 121.349 119.914 0.024 0.000 2.488 93 V HA 0.350 4.449 4.120 -0.034 0.000 0.277 93 V C -0.945 175.097 176.094 -0.087 0.000 1.046 93 V CA 0.235 62.520 62.300 -0.026 0.000 0.986 93 V CB 0.349 32.090 31.823 -0.138 0.000 0.989 93 V HN 0.639 nan 8.190 nan 0.000 0.475 94 Y N 4.699 124.946 120.300 -0.089 0.000 2.328 94 Y HA 0.568 5.094 4.550 -0.041 0.000 0.337 94 Y C -0.221 175.744 175.900 0.109 0.000 1.008 94 Y CA -0.589 57.560 58.100 0.082 0.000 1.129 94 Y CB 1.077 39.559 38.460 0.036 0.000 1.185 94 Y HN 0.524 nan 8.280 nan 0.000 0.476 95 Y N 1.722 122.330 120.300 0.514 0.000 2.446 95 Y HA 0.559 5.088 4.550 -0.036 0.000 0.338 95 Y C 0.240 176.306 175.900 0.277 0.000 1.055 95 Y CA -1.270 57.090 58.100 0.435 0.000 1.101 95 Y CB 1.268 40.037 38.460 0.515 0.000 1.221 95 Y HN 0.676 nan 8.280 nan 0.000 0.460 96 c N 0.571 119.206 118.600 0.058 0.000 2.358 96 c HA 1.028 5.577 4.570 -0.034 0.000 0.354 96 c C -0.071 173.796 174.090 -0.372 0.000 1.183 96 c CA -0.840 55.215 56.329 -0.457 0.000 2.150 96 c CB 0.460 42.423 42.510 -0.912 0.000 2.361 96 c HN 1.029 nan 8.230 nan 0.000 0.535 97 A N 1.596 124.086 122.820 -0.550 0.000 2.604 97 A HA 0.795 5.095 4.320 -0.034 0.000 0.295 97 A C -0.867 176.393 177.584 -0.539 0.000 1.067 97 A CA -0.637 50.955 52.037 -0.741 0.000 0.683 97 A CB 1.106 19.158 19.000 -1.580 0.000 1.281 97 A HN 1.065 nan 8.150 nan 0.000 0.407 98 R N 1.323 121.510 120.500 -0.522 0.000 2.297 98 R HA 0.328 4.648 4.340 -0.034 0.000 0.308 98 R C -1.151 174.861 176.300 -0.481 0.000 1.029 98 R CA -0.420 55.392 56.100 -0.479 0.000 0.929 98 R CB 0.803 30.695 30.300 -0.681 0.000 1.046 98 R HN 0.766 nan 8.270 nan 0.000 0.461 99 D N 5.741 125.914 120.400 -0.380 0.000 2.295 99 D HA 0.123 4.742 4.640 -0.034 0.000 0.248 99 D C -1.720 174.330 176.300 -0.416 0.000 1.154 99 D CA -2.012 51.779 54.000 -0.347 0.000 0.857 99 D CB 1.825 42.484 40.800 -0.235 0.000 1.117 99 D HN 0.394 nan 8.370 nan 0.000 0.468 100 P HA 0.113 nan 4.420 nan 0.000 0.245 100 P C 0.655 177.776 177.300 -0.298 0.000 1.212 100 P CA -0.183 62.480 63.100 -0.728 0.000 0.774 100 P CB 0.005 31.165 31.700 -0.900 0.000 0.999 101 G N 1.146 109.889 108.800 -0.095 0.000 2.307 101 G HA2 0.070 4.010 3.960 -0.034 0.000 0.271 101 G HA3 0.070 4.010 3.960 -0.034 0.000 0.271 101 G C 0.722 175.673 174.900 0.086 0.000 1.191 101 G CA -0.315 44.911 45.100 0.210 0.000 1.024 101 G HN 0.124 nan 8.290 nan 0.000 0.441 102 L N 2.535 123.744 121.223 -0.023 0.000 2.049 102 L HA 0.242 4.562 4.340 -0.034 0.000 0.203 102 L C 1.877 178.324 176.870 -0.704 0.000 1.074 102 L CA 1.435 56.021 54.840 -0.425 0.000 0.749 102 L CB -0.290 41.464 42.059 -0.508 0.000 0.907 102 L HN 0.700 nan 8.230 nan 0.000 0.439 103 W N -0.724 120.529 121.300 -0.079 0.000 2.998 103 W HA 0.240 4.880 4.660 -0.034 0.000 0.336 103 W C -0.204 176.202 176.519 -0.188 0.000 1.112 103 W CA -0.361 56.910 57.345 -0.123 0.000 1.682 103 W CB 0.347 29.763 29.460 -0.074 0.000 1.065 103 W HN 0.238 nan 8.180 nan 0.000 0.570 104 D N -1.911 118.465 120.400 -0.039 0.000 2.596 104 D HA 0.224 4.844 4.640 -0.034 0.000 0.262 104 D C -1.233 174.957 176.300 -0.184 0.000 1.210 104 D CA -1.224 52.675 54.000 -0.168 0.000 0.873 104 D CB 0.494 41.295 40.800 0.002 0.000 1.408 104 D HN -0.105 nan 8.370 nan 0.000 0.441 105 Y N -0.478 119.859 120.300 0.062 0.000 2.320 105 Y HA 0.262 4.794 4.550 -0.031 0.000 0.324 105 Y C 0.860 176.847 175.900 0.145 0.000 1.190 105 Y CA -0.751 57.347 58.100 -0.003 0.000 1.215 105 Y CB 1.393 39.660 38.460 -0.322 0.000 1.221 105 Y HN 0.395 nan 8.280 nan 0.000 0.486 106 Y N -0.031 120.332 120.300 0.105 0.000 2.337 106 Y HA -0.166 4.363 4.550 -0.034 0.000 0.293 106 Y C 0.158 176.157 175.900 0.165 0.000 1.123 106 Y CA 0.333 58.488 58.100 0.091 0.000 1.201 106 Y CB 0.073 38.547 38.460 0.022 0.000 1.011 106 Y HN 0.645 nan 8.280 nan 0.000 0.545 107 Y N -0.272 120.127 120.300 0.165 0.000 3.305 107 Y HA -0.189 4.339 4.550 -0.036 0.000 0.212 107 Y C 0.401 176.326 175.900 0.042 0.000 1.248 107 Y CA 0.606 58.716 58.100 0.017 0.000 1.359 107 Y CB -1.540 36.901 38.460 -0.031 0.000 1.407 107 Y HN 0.139 nan 8.280 nan 0.000 0.572 108 G N 0.412 109.299 108.800 0.144 0.000 2.753 108 G HA2 0.617 4.557 3.960 -0.034 0.000 0.295 108 G HA3 0.617 4.557 3.960 -0.034 0.000 0.295 108 G C -0.912 173.989 174.900 0.003 0.000 1.437 108 G CA -1.073 44.114 45.100 0.144 0.000 1.094 108 G HN 0.063 nan 8.290 nan 0.000 0.540 109 M N 2.760 122.356 119.600 -0.006 0.000 2.088 109 M HA 0.246 4.706 4.480 -0.034 0.000 0.346 109 M C 0.585 176.869 176.300 -0.028 0.000 1.111 109 M CA -0.735 54.447 55.300 -0.198 0.000 1.017 109 M CB 1.737 34.063 32.600 -0.458 0.000 1.568 109 M HN 0.776 nan 8.290 nan 0.000 0.445 110 D N 2.105 122.390 120.400 -0.192 0.000 2.566 110 D HA 0.032 4.652 4.640 -0.034 0.000 0.253 110 D C 0.231 176.535 176.300 0.006 0.000 0.992 110 D CA 0.579 54.545 54.000 -0.057 0.000 0.940 110 D CB 0.124 40.801 40.800 -0.205 0.000 1.095 110 D HN 0.326 nan 8.370 nan 0.000 0.480 111 V N 1.115 120.899 119.914 -0.218 0.000 2.406 111 V HA 0.296 4.395 4.120 -0.034 0.000 0.272 111 V C -0.889 175.108 176.094 -0.161 0.000 1.043 111 V CA -0.659 61.552 62.300 -0.149 0.000 0.915 111 V CB 0.637 32.263 31.823 -0.328 0.000 0.988 111 V HN 0.110 nan 8.190 nan 0.000 0.466 112 W N 2.416 123.662 121.300 -0.090 0.000 2.736 112 W HA 0.720 5.359 4.660 -0.035 0.000 0.335 112 W C 0.712 177.250 176.519 0.033 0.000 1.059 112 W CA -0.376 56.948 57.345 -0.035 0.000 1.226 112 W CB 1.658 31.079 29.460 -0.066 0.000 1.416 112 W HN 0.784 nan 8.180 nan 0.000 0.505 113 G N 1.220 110.193 108.800 0.289 0.000 2.553 113 G HA2 0.192 4.132 3.960 -0.034 0.000 0.278 113 G HA3 0.192 4.132 3.960 -0.034 0.000 0.278 113 G C 0.587 175.699 174.900 0.353 0.000 1.349 113 G CA -0.299 44.947 45.100 0.243 0.000 1.037 113 G HN 0.517 nan 8.290 nan 0.000 0.508 114 Q N -0.569 119.378 119.800 0.246 0.000 2.392 114 Q HA 0.293 4.613 4.340 -0.034 0.000 0.203 114 Q C 0.756 176.863 176.000 0.178 0.000 0.917 114 Q CA 0.868 56.809 55.803 0.231 0.000 0.939 114 Q CB 0.062 28.874 28.738 0.125 0.000 1.063 114 Q HN 1.792 nan 8.270 nan 0.000 0.516 115 G N 0.391 109.216 108.800 0.042 0.000 2.712 115 G HA2 -0.129 3.810 3.960 -0.034 0.000 0.686 115 G HA3 -0.129 3.810 3.960 -0.034 0.000 0.686 115 G C -1.188 173.645 174.900 -0.112 0.000 1.181 115 G CA -0.192 44.694 45.100 -0.356 0.000 0.762 115 G HN 0.272 nan 8.290 nan 0.000 0.641 116 T N 0.892 115.404 114.554 -0.071 0.000 2.881 116 T HA 0.549 4.879 4.350 -0.034 0.000 0.290 116 T C -0.274 174.436 174.700 0.016 0.000 1.000 116 T CA -0.478 61.620 62.100 -0.003 0.000 0.978 116 T CB 1.165 70.053 68.868 0.034 0.000 0.997 116 T HN 1.381 nan 8.240 nan 0.000 0.443 117 L N 6.469 127.691 121.223 -0.002 0.000 2.360 117 L HA 0.573 4.893 4.340 -0.034 0.000 0.276 117 L C -0.737 176.147 176.870 0.022 0.000 1.121 117 L CA 0.209 55.061 54.840 0.020 0.000 0.845 117 L CB 0.668 42.721 42.059 -0.010 0.000 1.143 117 L HN 0.444 nan 8.230 nan 0.000 0.452 118 V N 4.730 124.694 119.914 0.083 0.000 2.357 118 V HA 0.441 4.541 4.120 -0.034 0.000 0.284 118 V C -0.034 176.102 176.094 0.070 0.000 1.018 118 V CA -0.461 61.853 62.300 0.023 0.000 0.841 118 V CB 1.572 33.340 31.823 -0.091 0.000 0.991 118 V HN 0.850 nan 8.190 nan 0.000 0.437 119 T N 4.742 119.316 114.554 0.034 0.000 2.809 119 T HA 0.437 4.767 4.350 -0.034 0.000 0.296 119 T C -0.268 174.483 174.700 0.085 0.000 1.015 119 T CA -0.360 61.777 62.100 0.062 0.000 0.954 119 T CB 1.302 70.175 68.868 0.008 0.000 0.950 119 T HN 0.310 nan 8.240 nan 0.000 0.450 120 V N 3.373 123.352 119.914 0.108 0.000 2.318 120 V HA 0.715 4.815 4.120 -0.034 0.000 0.271 120 V C 0.245 176.419 176.094 0.132 0.000 1.030 120 V CA -0.384 61.977 62.300 0.100 0.000 0.844 120 V CB 0.710 32.587 31.823 0.091 0.000 1.015 120 V HN 0.899 nan 8.190 nan 0.000 0.460 121 S N 2.737 118.523 115.700 0.144 0.000 2.547 121 S HA 0.437 4.887 4.470 -0.034 0.000 0.270 121 S C 0.697 175.358 174.600 0.101 0.000 1.150 121 S CA 0.140 58.435 58.200 0.158 0.000 0.850 121 S CB 2.234 65.632 63.200 0.330 0.000 1.118 121 S HN 0.847 nan 8.310 nan 0.000 0.461 122 S N 1.754 117.479 115.700 0.040 0.000 2.535 122 S HA 0.470 4.920 4.470 -0.034 0.000 0.214 122 S C 0.888 175.470 174.600 -0.030 0.000 0.980 122 S CA 0.235 58.441 58.200 0.010 0.000 0.907 122 S CB -0.165 63.031 63.200 -0.006 0.000 0.790 122 S HN 1.102 nan 8.310 nan 0.000 0.510 123 A N 2.362 125.122 122.820 -0.100 0.000 2.406 123 A HA 0.585 4.885 4.320 -0.034 0.000 0.243 123 A C 0.649 178.198 177.584 -0.058 0.000 1.082 123 A CA -0.178 51.718 52.037 -0.234 0.000 0.786 123 A CB 0.104 18.670 19.000 -0.724 0.000 1.029 123 A HN 0.621 nan 8.150 nan 0.000 0.495 124 S N 0.158 115.834 115.700 -0.040 0.000 2.690 124 S HA 0.585 5.035 4.470 -0.034 0.000 0.291 124 S C 0.134 174.864 174.600 0.216 0.000 1.138 124 S CA -0.553 57.701 58.200 0.089 0.000 1.013 124 S CB 0.866 64.094 63.200 0.047 0.000 1.053 124 S HN 0.732 nan 8.310 nan 0.000 0.539 125 T N 2.107 116.806 114.554 0.242 0.000 2.946 125 T HA 0.168 4.498 4.350 -0.034 0.000 0.312 125 T C -0.061 174.795 174.700 0.260 0.000 1.066 125 T CA 0.396 62.674 62.100 0.296 0.000 1.138 125 T CB -0.160 68.820 68.868 0.188 0.000 1.014 125 T HN 0.609 nan 8.240 nan 0.000 0.544 126 K N 1.497 122.104 120.400 0.346 0.000 2.553 126 K HA 0.488 4.787 4.320 -0.034 0.000 0.250 126 K C 0.009 176.773 176.600 0.274 0.000 0.953 126 K CA -0.640 55.795 56.287 0.247 0.000 0.800 126 K CB 1.504 34.107 32.500 0.171 0.000 1.243 126 K HN 0.765 nan 8.250 nan 0.000 0.435 127 G N 3.552 112.488 108.800 0.226 0.000 2.572 127 G HA2 0.386 4.326 3.960 -0.034 0.000 0.261 127 G HA3 0.386 4.326 3.960 -0.034 0.000 0.261 127 G C -2.483 172.456 174.900 0.064 0.000 1.197 127 G CA -1.006 44.211 45.100 0.195 0.000 0.870 127 G HN 0.395 nan 8.290 nan 0.000 0.548 128 P HA 0.268 nan 4.420 nan 0.000 0.281 128 P C -0.527 176.726 177.300 -0.079 0.000 1.249 128 P CA -0.404 62.688 63.100 -0.013 0.000 0.810 128 P CB 1.516 33.142 31.700 -0.124 0.000 1.008 129 S N 0.386 116.012 115.700 -0.122 0.000 2.508 129 S HA 0.396 4.846 4.470 -0.034 0.000 0.284 129 S C -0.088 174.139 174.600 -0.620 0.000 1.192 129 S CA -0.600 57.388 58.200 -0.355 0.000 1.070 129 S CB 0.744 63.760 63.200 -0.307 0.000 1.004 129 S HN 0.193 nan 8.310 nan 0.000 0.493 130 V N 4.532 124.026 119.914 -0.699 0.000 2.357 130 V HA 0.532 4.632 4.120 -0.034 0.000 0.284 130 V C -1.110 174.617 176.094 -0.612 0.000 1.018 130 V CA -0.532 61.450 62.300 -0.530 0.000 0.841 130 V CB 0.298 31.957 31.823 -0.273 0.000 0.991 130 V HN 0.726 nan 8.190 nan 0.000 0.437 131 F N 5.585 125.554 119.950 0.031 0.000 2.546 131 F HA 0.704 5.211 4.527 -0.034 0.000 0.320 131 F C -2.315 173.519 175.800 0.058 0.000 1.076 131 F CA -3.070 54.954 58.000 0.040 0.000 0.928 131 F CB 1.684 40.710 39.000 0.043 0.000 1.189 131 F HN 0.277 nan 8.300 nan 0.000 0.465 132 P HA 0.301 nan 4.420 nan 0.000 0.277 132 P C -0.887 176.529 177.300 0.192 0.000 1.240 132 P CA -0.279 62.943 63.100 0.202 0.000 0.798 132 P CB 0.859 32.660 31.700 0.169 0.000 0.979 133 L N 1.519 122.856 121.223 0.189 0.000 2.313 133 L HA 0.518 4.838 4.340 -0.034 0.000 0.273 133 L C 0.605 177.549 176.870 0.123 0.000 1.028 133 L CA -0.804 54.123 54.840 0.144 0.000 0.871 133 L CB 0.683 42.833 42.059 0.150 0.000 1.242 133 L HN 0.366 nan 8.230 nan 0.000 0.434 134 A N 4.902 127.781 122.820 0.098 0.000 2.351 134 A HA 0.620 4.920 4.320 -0.034 0.000 0.257 134 A C -2.284 175.333 177.584 0.055 0.000 1.087 134 A CA -1.241 50.849 52.037 0.088 0.000 0.798 134 A CB -0.165 18.882 19.000 0.079 0.000 1.033 134 A HN 0.375 nan 8.150 nan 0.000 0.488 135 P HA 0.156 nan 4.420 nan 0.000 0.264 135 P C -0.569 176.745 177.300 0.023 0.000 1.193 135 P CA 0.437 63.546 63.100 0.015 0.000 0.763 135 P CB 0.620 32.329 31.700 0.016 0.000 0.810 136 S N 1.425 117.133 115.700 0.013 0.000 2.538 136 S HA 0.226 4.676 4.470 -0.034 0.000 0.288 136 S C 0.900 175.506 174.600 0.010 0.000 1.108 136 S CA -0.393 57.817 58.200 0.015 0.000 0.971 136 S CB 1.463 64.673 63.200 0.016 0.000 1.041 136 S HN 0.358 nan 8.310 nan 0.000 0.483 137 S N 1.343 117.050 115.700 0.011 0.000 2.607 137 S HA -0.015 4.434 4.470 -0.034 0.000 0.224 137 S C 0.730 175.334 174.600 0.006 0.000 0.969 137 S CA 0.359 58.564 58.200 0.009 0.000 0.927 137 S CB -0.295 62.911 63.200 0.011 0.000 0.772 137 S HN 0.582 nan 8.310 nan 0.000 0.533 138 K N 0.922 121.326 120.400 0.006 0.000 2.994 138 K HA 0.445 4.745 4.320 -0.034 0.000 0.231 138 K C 0.135 176.736 176.600 0.002 0.000 1.174 138 K CA -0.224 56.065 56.287 0.004 0.000 1.221 138 K CB 0.252 32.754 32.500 0.003 0.000 1.166 138 K HN 0.022 nan 8.250 nan 0.000 0.453 139 S N -0.036 115.665 115.700 0.002 0.000 4.394 139 S HA -0.070 4.380 4.470 -0.034 0.000 0.062 139 S C -0.982 173.618 174.600 -0.001 0.000 0.861 139 S CA -0.516 57.684 58.200 0.000 0.000 0.857 139 S CB -0.603 62.598 63.200 0.001 0.000 0.727 139 S HN 0.379 nan 8.310 nan 0.000 0.770 140 T N 1.683 116.237 114.554 -0.001 0.000 3.364 140 T HA 0.306 4.636 4.350 -0.034 0.000 0.323 140 T C 0.763 175.462 174.700 -0.003 0.000 1.323 140 T CA 0.418 62.517 62.100 -0.001 0.000 1.073 140 T CB 0.061 68.930 68.868 0.002 0.000 1.150 140 T HN 0.439 nan 8.240 nan 0.000 0.727 141 S N 3.647 119.344 115.700 -0.006 0.000 3.120 141 S HA 0.289 4.738 4.470 -0.034 0.000 0.259 141 S C 1.865 176.462 174.600 -0.006 0.000 1.191 141 S CA 0.603 58.799 58.200 -0.006 0.000 1.257 141 S CB -1.502 61.692 63.200 -0.009 0.000 0.964 141 S HN 1.168 nan 8.310 nan 0.000 0.473 142 G N 1.206 110.004 108.800 -0.003 0.000 4.861 142 G HA2 -0.367 3.572 3.960 -0.034 0.000 0.226 142 G HA3 -0.367 3.572 3.960 -0.034 0.000 0.226 142 G C 0.974 175.873 174.900 -0.003 0.000 1.350 142 G CA 0.258 45.356 45.100 -0.002 0.000 1.018 142 G HN 1.151 nan 8.290 nan 0.000 0.712 143 G N -1.081 107.716 108.800 -0.005 0.000 2.815 143 G HA2 0.463 4.402 3.960 -0.034 0.000 0.215 143 G HA3 0.463 4.402 3.960 -0.034 0.000 0.215 143 G C 0.344 175.237 174.900 -0.013 0.000 1.054 143 G CA 1.407 46.503 45.100 -0.006 0.000 0.832 143 G HN 0.965 nan 8.290 nan 0.000 0.557 144 T N 1.125 115.668 114.554 -0.018 0.000 2.807 144 T HA 0.705 5.035 4.350 -0.034 0.000 0.279 144 T C -0.343 174.335 174.700 -0.038 0.000 0.993 144 T CA -0.145 61.936 62.100 -0.032 0.000 0.970 144 T CB 1.974 70.824 68.868 -0.031 0.000 0.950 144 T HN 0.339 nan 8.240 nan 0.000 0.441 145 A N 2.135 124.919 122.820 -0.061 0.000 2.330 145 A HA 0.965 5.265 4.320 -0.034 0.000 0.329 145 A C -0.433 177.084 177.584 -0.112 0.000 1.135 145 A CA -0.886 51.109 52.037 -0.069 0.000 0.817 145 A CB 1.143 20.105 19.000 -0.063 0.000 1.269 145 A HN 1.046 nan 8.150 nan 0.000 0.469 146 A N 0.482 123.246 122.820 -0.093 0.000 2.374 146 A HA 0.835 5.135 4.320 -0.034 0.000 0.317 146 A C -0.691 176.825 177.584 -0.114 0.000 1.094 146 A CA -0.420 51.548 52.037 -0.114 0.000 0.765 146 A CB 0.713 19.686 19.000 -0.046 0.000 1.268 146 A HN 1.940 nan 8.150 nan 0.000 0.438 147 L N -0.910 120.211 121.223 -0.170 0.000 2.654 147 L HA 1.091 5.411 4.340 -0.034 0.000 0.257 147 L C 0.097 176.934 176.870 -0.054 0.000 1.093 147 L CA -0.046 54.742 54.840 -0.088 0.000 0.903 147 L CB 1.068 43.066 42.059 -0.101 0.000 1.520 147 L HN 1.479 nan 8.230 nan 0.000 0.402 148 G N -1.772 107.128 108.800 0.165 0.000 2.427 148 G HA2 0.560 4.499 3.960 -0.034 0.000 0.306 148 G HA3 0.560 4.499 3.960 -0.034 0.000 0.306 148 G C -2.070 173.135 174.900 0.507 0.000 1.280 148 G CA -0.181 45.170 45.100 0.418 0.000 0.837 148 G HN 0.822 nan 8.290 nan 0.000 0.482 149 c N -0.602 118.253 118.600 0.424 0.000 2.698 149 c HA 0.714 5.264 4.570 -0.034 0.000 0.309 149 c C -0.553 173.653 174.090 0.194 0.000 1.186 149 c CA -0.592 55.869 56.329 0.220 0.000 1.474 149 c CB 0.895 43.420 42.510 0.025 0.000 2.020 149 c HN 0.841 nan 8.230 nan 0.000 0.474 150 L N 3.807 125.141 121.223 0.186 0.000 2.264 150 L HA 0.714 5.034 4.340 -0.034 0.000 0.289 150 L C -0.595 176.350 176.870 0.126 0.000 1.044 150 L CA 0.221 55.179 54.840 0.196 0.000 0.807 150 L CB 1.115 43.340 42.059 0.275 0.000 1.192 150 L HN 0.516 nan 8.230 nan 0.000 0.425 151 V N 5.913 125.898 119.914 0.119 0.000 2.257 151 V HA 0.398 4.498 4.120 -0.034 0.000 0.269 151 V C 0.011 176.224 176.094 0.199 0.000 1.040 151 V CA -0.628 61.711 62.300 0.065 0.000 0.813 151 V CB 0.572 32.397 31.823 0.004 0.000 1.065 151 V HN 0.763 nan 8.190 nan 0.000 0.457 152 K N 3.032 123.529 120.400 0.162 0.000 2.182 152 K HA 0.477 4.776 4.320 -0.034 0.000 0.262 152 K C -0.638 176.074 176.600 0.187 0.000 0.957 152 K CA -0.402 56.009 56.287 0.206 0.000 0.842 152 K CB 0.916 33.567 32.500 0.252 0.000 1.099 152 K HN 0.572 nan 8.250 nan 0.000 0.438 153 D N 2.189 122.674 120.400 0.141 0.000 2.760 153 D HA -0.189 4.430 4.640 -0.034 0.000 0.244 153 D C -1.256 175.109 176.300 0.109 0.000 1.096 153 D CA 1.109 55.156 54.000 0.079 0.000 0.716 153 D CB -1.695 39.158 40.800 0.087 0.000 1.075 153 D HN 0.534 nan 8.370 nan 0.000 0.434 154 Y N -1.543 118.783 120.300 0.044 0.000 2.598 154 Y HA 0.820 5.350 4.550 -0.034 0.000 0.340 154 Y C -0.986 175.041 175.900 0.212 0.000 1.038 154 Y CA -1.679 56.402 58.100 -0.031 0.000 1.100 154 Y CB 1.623 39.847 38.460 -0.393 0.000 1.281 154 Y HN -0.052 nan 8.280 nan 0.000 0.488 155 F N 3.265 123.322 119.950 0.179 0.000 2.654 155 F HA 0.583 5.088 4.527 -0.036 0.000 0.314 155 F C -2.944 173.103 175.800 0.412 0.000 1.116 155 F CA -1.960 56.200 58.000 0.267 0.000 1.017 155 F CB 2.288 41.346 39.000 0.097 0.000 1.285 155 F HN 0.463 nan 8.300 nan 0.000 0.448 156 P HA 0.227 nan 4.420 nan 0.000 0.317 156 P C -0.882 176.445 177.300 0.045 0.000 1.307 156 P CA -0.179 62.569 63.100 -0.585 0.000 0.749 156 P CB 0.962 32.355 31.700 -0.512 0.000 1.377 157 E N 0.074 120.190 120.200 -0.139 0.000 2.392 157 E HA 0.227 4.557 4.350 -0.034 0.000 0.256 157 E C -1.817 174.785 176.600 0.004 0.000 1.145 157 E CA -0.897 55.462 56.400 -0.068 0.000 0.929 157 E CB -0.320 29.214 29.700 -0.277 0.000 0.998 157 E HN 0.434 nan 8.360 nan 0.000 0.442 158 P HA 0.338 nan 4.420 nan 0.000 0.288 158 P C -1.102 176.211 177.300 0.022 0.000 1.300 158 P CA -0.676 62.430 63.100 0.009 0.000 0.910 158 P CB 1.697 33.379 31.700 -0.029 0.000 1.256 159 V N 0.297 120.152 119.914 -0.099 0.000 2.769 159 V HA 0.647 4.747 4.120 -0.034 0.000 0.312 159 V C -0.487 175.529 176.094 -0.131 0.000 1.061 159 V CA -0.376 61.795 62.300 -0.214 0.000 0.931 159 V CB 1.991 33.417 31.823 -0.662 0.000 1.010 159 V HN 0.891 nan 8.190 nan 0.000 0.433 160 T N 3.071 117.556 114.554 -0.115 0.000 2.829 160 T HA 0.805 5.135 4.350 -0.034 0.000 0.280 160 T C -0.944 173.689 174.700 -0.112 0.000 0.999 160 T CA -0.664 61.384 62.100 -0.087 0.000 0.983 160 T CB 1.562 70.391 68.868 -0.064 0.000 0.968 160 T HN 0.522 nan 8.240 nan 0.000 0.446 161 V N 2.959 122.815 119.914 -0.096 0.000 2.540 161 V HA 0.804 4.904 4.120 -0.034 0.000 0.302 161 V C 0.161 176.178 176.094 -0.129 0.000 1.035 161 V CA -0.657 61.551 62.300 -0.153 0.000 0.873 161 V CB 1.685 33.428 31.823 -0.134 0.000 0.992 161 V HN 1.293 nan 8.190 nan 0.000 0.428 162 S N 2.965 118.539 115.700 -0.210 0.000 2.704 162 S HA 0.817 5.267 4.470 -0.034 0.000 0.296 162 S C -1.786 172.639 174.600 -0.292 0.000 1.138 162 S CA -0.765 57.369 58.200 -0.110 0.000 0.875 162 S CB 1.976 65.155 63.200 -0.035 0.000 1.151 162 S HN 0.525 nan 8.310 nan 0.000 0.500 163 W N 0.776 122.085 121.300 0.015 0.000 2.739 163 W HA 0.529 5.168 4.660 -0.034 0.000 0.331 163 W C -0.209 176.336 176.519 0.043 0.000 1.049 163 W CA -0.281 57.088 57.345 0.041 0.000 1.234 163 W CB 1.135 30.627 29.460 0.053 0.000 1.404 163 W HN 0.830 nan 8.180 nan 0.000 0.477 164 N N 2.054 120.911 118.700 0.261 0.000 2.707 164 N HA -0.238 4.482 4.740 -0.034 0.000 0.253 164 N C 0.034 175.593 175.510 0.081 0.000 0.998 164 N CA 1.803 54.941 53.050 0.148 0.000 0.751 164 N CB -1.560 37.021 38.487 0.157 0.000 0.920 164 N HN 0.536 nan 8.380 nan 0.000 0.539 165 S N -2.568 113.156 115.700 0.041 0.000 3.682 165 S HA -0.117 4.332 4.470 -0.034 0.000 0.354 165 S C 1.343 175.963 174.600 0.033 0.000 1.034 165 S CA 1.766 59.976 58.200 0.016 0.000 1.084 165 S CB -1.584 61.620 63.200 0.007 0.000 0.903 165 S HN 1.517 nan 8.310 nan 0.000 0.470 166 G N -0.511 108.325 108.800 0.059 0.000 2.199 166 G HA2 -0.160 3.780 3.960 -0.034 0.000 0.254 166 G HA3 -0.160 3.780 3.960 -0.034 0.000 0.254 166 G C 0.903 175.843 174.900 0.067 0.000 0.982 166 G CA 0.905 46.040 45.100 0.059 0.000 0.632 166 G HN 1.709 nan 8.290 nan 0.000 0.529 167 A N -0.899 121.967 122.820 0.077 0.000 1.968 167 A HA 0.543 4.843 4.320 -0.034 0.000 0.217 167 A C 1.214 178.847 177.584 0.081 0.000 1.169 167 A CA 1.669 53.746 52.037 0.066 0.000 0.638 167 A CB 0.038 19.073 19.000 0.057 0.000 0.812 167 A HN 1.182 nan 8.150 nan 0.000 0.446 168 L N 1.033 122.335 121.223 0.131 0.000 2.277 168 L HA 0.429 4.749 4.340 -0.034 0.000 0.284 168 L C 1.004 177.931 176.870 0.096 0.000 1.028 168 L CA 0.851 55.761 54.840 0.118 0.000 0.835 168 L CB 1.317 43.487 42.059 0.186 0.000 1.215 168 L HN 0.345 nan 8.230 nan 0.000 0.425 169 T N -1.775 112.798 114.554 0.031 0.000 3.057 169 T HA 0.213 4.543 4.350 -0.034 0.000 0.254 169 T C 0.649 175.316 174.700 -0.054 0.000 0.965 169 T CA 0.073 62.179 62.100 0.011 0.000 0.978 169 T CB -0.041 68.838 68.868 0.017 0.000 1.169 169 T HN 0.402 nan 8.240 nan 0.000 0.489 170 S N 2.104 117.768 115.700 -0.061 0.000 2.531 170 S HA 0.511 4.960 4.470 -0.034 0.000 0.279 170 S C 0.520 175.029 174.600 -0.152 0.000 1.305 170 S CA -0.044 58.101 58.200 -0.092 0.000 1.058 170 S CB 0.688 63.852 63.200 -0.060 0.000 0.899 170 S HN 0.572 nan 8.310 nan 0.000 0.493 171 S N -0.313 115.258 115.700 -0.215 0.000 2.827 171 S HA -0.126 4.324 4.470 -0.034 0.000 0.269 171 S C 0.078 174.417 174.600 -0.435 0.000 1.323 171 S CA 0.471 58.492 58.200 -0.299 0.000 1.176 171 S CB -1.281 61.790 63.200 -0.215 0.000 1.436 171 S HN 0.603 nan 8.310 nan 0.000 0.673 172 V N 3.715 123.387 119.914 -0.403 0.000 2.461 172 V HA 0.387 4.487 4.120 -0.034 0.000 0.275 172 V C 0.249 176.061 176.094 -0.469 0.000 1.047 172 V CA -0.192 61.894 62.300 -0.357 0.000 0.955 172 V CB 0.861 32.605 31.823 -0.131 0.000 0.988 172 V HN 0.358 nan 8.190 nan 0.000 0.471 173 H N 2.415 121.393 119.070 -0.154 0.000 2.708 173 H HA 0.366 4.901 4.556 -0.034 0.000 0.320 173 H C -0.254 174.889 175.328 -0.307 0.000 0.991 173 H CA -0.440 55.416 56.048 -0.321 0.000 1.243 173 H CB 1.717 31.166 29.762 -0.522 0.000 1.446 173 H HN 0.518 nan 8.280 nan 0.000 0.502 174 T N 5.293 119.787 114.554 -0.100 0.000 2.753 174 T HA 0.242 4.571 4.350 -0.034 0.000 0.297 174 T C 0.397 175.055 174.700 -0.070 0.000 0.981 174 T CA -0.438 61.665 62.100 0.005 0.000 0.956 174 T CB -0.240 68.668 68.868 0.067 0.000 0.936 174 T HN 0.186 nan 8.240 nan 0.000 0.463 175 F N 4.175 124.197 119.950 0.120 0.000 2.429 175 F HA 0.321 4.828 4.527 -0.034 0.000 0.348 175 F C -1.561 174.287 175.800 0.079 0.000 1.109 175 F CA -2.270 55.784 58.000 0.089 0.000 1.232 175 F CB 0.038 39.087 39.000 0.081 0.000 1.157 175 F HN 0.341 nan 8.300 nan 0.000 0.564 176 P HA 0.029 nan 4.420 nan 0.000 0.264 176 P C -0.819 176.583 177.300 0.170 0.000 1.183 176 P CA -0.064 63.127 63.100 0.152 0.000 0.763 176 P CB 0.343 32.119 31.700 0.128 0.000 0.807 177 A N 3.210 126.104 122.820 0.123 0.000 2.483 177 A HA 0.314 4.614 4.320 -0.034 0.000 0.238 177 A C -0.081 177.611 177.584 0.181 0.000 1.070 177 A CA 0.113 52.235 52.037 0.142 0.000 0.770 177 A CB 0.055 19.052 19.000 -0.006 0.000 1.008 177 A HN 0.396 nan 8.150 nan 0.000 0.497 178 V N 3.198 123.245 119.914 0.222 0.000 2.604 178 V HA 0.278 4.378 4.120 -0.034 0.000 0.305 178 V C -0.462 175.752 176.094 0.202 0.000 1.043 178 V CA -0.709 61.709 62.300 0.197 0.000 0.888 178 V CB 1.676 33.565 31.823 0.111 0.000 0.995 178 V HN 0.826 nan 8.190 nan 0.000 0.429 179 L N 5.107 126.403 121.223 0.121 0.000 2.369 179 L HA 0.319 4.639 4.340 -0.034 0.000 0.279 179 L C 0.447 177.270 176.870 -0.078 0.000 1.108 179 L CA 0.611 55.377 54.840 -0.122 0.000 0.852 179 L CB 0.641 42.598 42.059 -0.170 0.000 1.169 179 L HN 0.710 nan 8.230 nan 0.000 0.452 180 Q N 1.506 121.245 119.800 -0.102 0.000 2.443 180 Q HA 0.126 4.446 4.340 -0.034 0.000 0.232 180 Q C 1.172 177.126 176.000 -0.078 0.000 1.026 180 Q CA 0.525 56.289 55.803 -0.065 0.000 0.924 180 Q CB 0.695 29.402 28.738 -0.052 0.000 1.256 180 Q HN 0.784 nan 8.270 nan 0.000 0.519 181 S N -0.960 114.707 115.700 -0.054 0.000 2.603 181 S HA -0.101 4.349 4.470 -0.034 0.000 0.229 181 S C 1.559 176.120 174.600 -0.065 0.000 0.972 181 S CA 0.735 58.902 58.200 -0.054 0.000 0.935 181 S CB -0.194 62.984 63.200 -0.037 0.000 0.769 181 S HN 0.623 nan 8.310 nan 0.000 0.536 182 S N 0.595 116.251 115.700 -0.072 0.000 2.489 182 S HA 0.319 4.769 4.470 -0.034 0.000 0.228 182 S C 1.775 176.301 174.600 -0.123 0.000 0.995 182 S CA 0.771 58.923 58.200 -0.080 0.000 0.934 182 S CB -0.912 62.251 63.200 -0.063 0.000 0.771 182 S HN 1.531 nan 8.310 nan 0.000 0.522 183 G N 0.426 109.135 108.800 -0.152 0.000 2.176 183 G HA2 -0.204 3.736 3.960 -0.034 0.000 0.253 183 G HA3 -0.204 3.736 3.960 -0.034 0.000 0.253 183 G C -0.113 174.621 174.900 -0.276 0.000 0.979 183 G CA 0.393 45.361 45.100 -0.221 0.000 0.641 183 G HN 0.558 nan 8.290 nan 0.000 0.530 184 L N -0.385 120.708 121.223 -0.216 0.000 2.334 184 L HA 0.705 5.025 4.340 -0.034 0.000 0.272 184 L C 0.498 177.193 176.870 -0.290 0.000 1.020 184 L CA -1.592 53.133 54.840 -0.191 0.000 0.812 184 L CB 1.024 43.029 42.059 -0.090 0.000 1.264 184 L HN 0.041 nan 8.230 nan 0.000 0.439 185 Y N 0.320 120.434 120.300 -0.309 0.000 2.300 185 Y HA 0.459 4.988 4.550 -0.035 0.000 0.328 185 Y C 0.576 176.228 175.900 -0.414 0.000 1.270 185 Y CA 0.034 57.850 58.100 -0.474 0.000 1.352 185 Y CB 1.650 39.540 38.460 -0.951 0.000 1.286 185 Y HN 0.467 nan 8.280 nan 0.000 0.536 186 S N 1.710 117.438 115.700 0.046 0.000 2.537 186 S HA 0.802 5.252 4.470 -0.034 0.000 0.270 186 S C -1.951 172.784 174.600 0.225 0.000 1.142 186 S CA -0.652 57.648 58.200 0.166 0.000 0.870 186 S CB 0.618 63.888 63.200 0.117 0.000 1.112 186 S HN 0.621 nan 8.310 nan 0.000 0.466 187 L N 0.643 122.027 121.223 0.267 0.000 2.671 187 L HA 0.926 5.246 4.340 -0.034 0.000 0.259 187 L C -0.924 176.079 176.870 0.222 0.000 1.021 187 L CA -0.467 54.517 54.840 0.241 0.000 0.871 187 L CB 1.458 43.677 42.059 0.267 0.000 1.472 187 L HN 0.427 nan 8.230 nan 0.000 0.410 188 S N 0.130 115.984 115.700 0.257 0.000 2.536 188 S HA 0.801 5.251 4.470 -0.034 0.000 0.298 188 S C -0.905 173.936 174.600 0.402 0.000 1.083 188 S CA -0.595 57.774 58.200 0.281 0.000 0.995 188 S CB 1.694 65.028 63.200 0.224 0.000 1.058 188 S HN 0.838 nan 8.310 nan 0.000 0.488 189 S N 1.870 117.788 115.700 0.362 0.000 2.478 189 S HA 0.736 5.186 4.470 -0.034 0.000 0.312 189 S C -0.443 174.455 174.600 0.497 0.000 1.094 189 S CA -0.618 57.832 58.200 0.416 0.000 1.081 189 S CB 0.336 63.774 63.200 0.397 0.000 1.007 189 S HN 0.682 nan 8.310 nan 0.000 0.475 190 V N 2.614 122.736 119.914 0.347 0.000 3.113 190 V HA 1.007 5.107 4.120 -0.034 0.000 0.316 190 V C -0.593 175.400 176.094 -0.168 0.000 1.125 190 V CA -0.687 61.703 62.300 0.150 0.000 1.026 190 V CB 1.573 33.528 31.823 0.221 0.000 1.080 190 V HN 0.710 nan 8.190 nan 0.000 0.444 191 V N 1.400 121.087 119.914 -0.378 0.000 2.969 191 V HA 0.749 4.849 4.120 -0.034 0.000 0.304 191 V C -0.240 175.625 176.094 -0.381 0.000 1.192 191 V CA 0.513 62.506 62.300 -0.511 0.000 0.962 191 V CB 2.618 33.882 31.823 -0.932 0.000 1.045 191 V HN 1.505 nan 8.190 nan 0.000 0.428 192 T N 3.441 117.824 114.554 -0.285 0.000 2.829 192 T HA 0.856 5.186 4.350 -0.034 0.000 0.282 192 T C -0.470 174.089 174.700 -0.234 0.000 0.990 192 T CA -0.242 61.731 62.100 -0.212 0.000 1.028 192 T CB 1.420 70.221 68.868 -0.112 0.000 0.951 192 T HN 1.652 nan 8.240 nan 0.000 0.460 193 V N -1.074 118.709 119.914 -0.218 0.000 3.147 193 V HA 0.767 4.867 4.120 -0.034 0.000 0.306 193 V C -3.290 172.750 176.094 -0.091 0.000 1.209 193 V CA -3.235 58.960 62.300 -0.175 0.000 1.023 193 V CB 1.557 33.204 31.823 -0.294 0.000 1.059 193 V HN 0.646 nan 8.190 nan 0.000 0.435 194 P HA 0.258 nan 4.420 nan 0.000 0.268 194 P C 0.822 178.122 177.300 0.000 0.000 1.205 194 P CA 0.337 63.430 63.100 -0.012 0.000 0.771 194 P CB 0.878 32.582 31.700 0.008 0.000 0.858 195 S N 1.493 117.192 115.700 -0.002 0.000 2.383 195 S HA -0.166 4.283 4.470 -0.034 0.000 0.229 195 S C 1.843 176.458 174.600 0.026 0.000 1.030 195 S CA 1.928 60.132 58.200 0.007 0.000 1.002 195 S CB -0.869 62.333 63.200 0.003 0.000 0.829 195 S HN 0.670 nan 8.310 nan 0.000 0.467 196 S N 2.062 117.776 115.700 0.024 0.000 2.442 196 S HA -0.103 4.347 4.470 -0.034 0.000 0.236 196 S C 1.860 176.486 174.600 0.044 0.000 1.007 196 S CA 1.148 59.365 58.200 0.028 0.000 0.965 196 S CB -0.622 62.590 63.200 0.020 0.000 0.773 196 S HN 0.642 nan 8.310 nan 0.000 0.504 197 S N 1.542 117.282 115.700 0.067 0.000 2.527 197 S HA 0.222 4.672 4.470 -0.034 0.000 0.222 197 S C 1.638 176.331 174.600 0.156 0.000 0.985 197 S CA 0.043 58.306 58.200 0.106 0.000 0.921 197 S CB -0.736 62.560 63.200 0.159 0.000 0.772 197 S HN 0.523 nan 8.310 nan 0.000 0.529 198 L N 0.914 122.226 121.223 0.149 0.000 2.275 198 L HA 0.130 4.450 4.340 -0.034 0.000 0.215 198 L C 2.585 179.515 176.870 0.101 0.000 1.119 198 L CA 1.034 55.978 54.840 0.175 0.000 0.790 198 L CB -0.641 41.485 42.059 0.113 0.000 0.919 198 L HN 0.558 nan 8.230 nan 0.000 0.443 199 G N -1.299 107.538 108.800 0.062 0.000 2.939 199 G HA2 -0.073 3.866 3.960 -0.034 0.000 0.210 199 G HA3 -0.073 3.866 3.960 -0.034 0.000 0.210 199 G C 1.418 176.328 174.900 0.017 0.000 1.160 199 G CA 0.886 46.008 45.100 0.035 0.000 0.770 199 G HN 0.408 nan 8.290 nan 0.000 0.543 200 T N -3.815 110.746 114.554 0.012 0.000 2.975 200 T HA 0.323 4.652 4.350 -0.034 0.000 0.261 200 T C 0.434 175.099 174.700 -0.059 0.000 0.984 200 T CA -0.067 62.025 62.100 -0.013 0.000 0.911 200 T CB 0.596 69.462 68.868 -0.003 0.000 1.127 200 T HN 0.123 nan 8.240 nan 0.000 0.514 201 Q N 2.716 122.451 119.800 -0.110 0.000 2.323 201 Q HA 0.516 4.836 4.340 -0.034 0.000 0.271 201 Q C -0.695 175.008 176.000 -0.494 0.000 1.048 201 Q CA -0.433 55.192 55.803 -0.296 0.000 0.792 201 Q CB 2.010 30.523 28.738 -0.375 0.000 1.280 201 Q HN 0.387 nan 8.270 nan 0.000 0.441 202 T N 0.971 115.288 114.554 -0.395 0.000 2.910 202 T HA 0.578 4.908 4.350 -0.034 0.000 0.293 202 T C -0.645 173.779 174.700 -0.460 0.000 1.015 202 T CA -0.192 61.734 62.100 -0.290 0.000 1.094 202 T CB 0.431 69.232 68.868 -0.111 0.000 0.968 202 T HN 0.425 nan 8.240 nan 0.000 0.521 203 Y N 1.439 121.812 120.300 0.121 0.000 2.326 203 Y HA 0.618 5.148 4.550 -0.034 0.000 0.331 203 Y C -0.075 176.007 175.900 0.304 0.000 0.962 203 Y CA -1.409 56.825 58.100 0.224 0.000 1.167 203 Y CB 1.373 39.941 38.460 0.180 0.000 1.148 203 Y HN 0.603 nan 8.280 nan 0.000 0.463 204 I N 4.010 124.838 120.570 0.431 0.000 2.478 204 I HA 0.361 4.511 4.170 -0.034 0.000 0.287 204 I C -0.598 175.475 176.117 -0.073 0.000 1.042 204 I CA -0.884 60.519 61.300 0.171 0.000 1.067 204 I CB 1.300 39.339 38.000 0.066 0.000 1.233 204 I HN 0.661 nan 8.210 nan 0.000 0.431 205 c N 2.952 121.255 118.600 -0.496 0.000 2.401 205 c HA 0.601 5.150 4.570 -0.034 0.000 0.365 205 c C -0.118 173.677 174.090 -0.491 0.000 1.250 205 c CA -0.773 54.942 56.329 -1.023 0.000 2.131 205 c CB -0.318 41.357 42.510 -1.393 0.000 2.445 205 c HN 0.804 nan 8.230 nan 0.000 0.550 206 N N 1.761 120.207 118.700 -0.423 0.000 2.476 206 N HA 0.575 5.295 4.740 -0.034 0.000 0.257 206 N C -1.046 174.322 175.510 -0.238 0.000 0.970 206 N CA -0.474 52.429 53.050 -0.245 0.000 0.938 206 N CB 1.703 40.093 38.487 -0.161 0.000 1.144 206 N HN 0.634 nan 8.380 nan 0.000 0.500 207 V N 2.001 121.794 119.914 -0.203 0.000 2.513 207 V HA 0.497 4.597 4.120 -0.034 0.000 0.299 207 V C -0.379 175.635 176.094 -0.134 0.000 1.035 207 V CA -0.722 61.468 62.300 -0.183 0.000 0.889 207 V CB 1.595 33.301 31.823 -0.196 0.000 0.988 207 V HN 0.696 nan 8.190 nan 0.000 0.440 208 N N 2.233 120.862 118.700 -0.118 0.000 2.480 208 N HA 0.277 4.997 4.740 -0.034 0.000 0.289 208 N C -1.341 174.135 175.510 -0.057 0.000 1.073 208 N CA -0.501 52.500 53.050 -0.081 0.000 0.885 208 N CB 1.393 39.834 38.487 -0.078 0.000 1.421 208 N HN 0.814 nan 8.380 nan 0.000 0.503 209 H N 2.988 121.967 119.070 -0.151 0.000 2.539 209 H HA 0.390 4.925 4.556 -0.034 0.000 0.247 209 H C 0.595 175.872 175.328 -0.084 0.000 1.363 209 H CA -0.254 55.699 56.048 -0.157 0.000 1.371 209 H CB 0.524 30.174 29.762 -0.187 0.000 1.438 209 H HN 0.491 nan 8.280 nan 0.000 0.523 210 K N 2.947 123.188 120.400 -0.265 0.000 2.103 210 K HA -0.093 4.207 4.320 -0.034 0.000 0.207 210 K C -0.884 175.533 176.600 -0.305 0.000 1.048 210 K CA 1.533 57.685 56.287 -0.224 0.000 0.930 210 K CB -0.645 31.768 32.500 -0.145 0.000 0.716 210 K HN 0.478 nan 8.250 nan 0.000 0.444 211 P HA -0.159 nan 4.420 nan 0.000 0.218 211 P C 0.913 178.062 177.300 -0.253 0.000 1.146 211 P CA 1.477 64.360 63.100 -0.362 0.000 0.813 211 P CB 0.105 31.566 31.700 -0.398 0.000 0.778 212 S N -3.196 112.320 115.700 -0.307 0.000 2.593 212 S HA 0.138 4.588 4.470 -0.034 0.000 0.236 212 S C 0.440 175.034 174.600 -0.009 0.000 0.991 212 S CA -0.474 57.713 58.200 -0.021 0.000 0.963 212 S CB -0.933 62.409 63.200 0.236 0.000 0.865 212 S HN -0.048 nan 8.310 nan 0.000 0.488 213 N N 1.511 120.172 118.700 -0.065 0.000 2.716 213 N HA -0.121 4.599 4.740 -0.034 0.000 0.250 213 N C -1.039 174.464 175.510 -0.011 0.000 1.033 213 N CA 1.389 54.415 53.050 -0.039 0.000 0.727 213 N CB -2.058 36.414 38.487 -0.025 0.000 0.950 213 N HN 0.546 nan 8.380 nan 0.000 0.541 214 T N 0.725 115.284 114.554 0.009 0.000 2.753 214 T HA 0.329 4.658 4.350 -0.034 0.000 0.297 214 T C 0.571 175.263 174.700 -0.014 0.000 0.981 214 T CA -0.423 61.690 62.100 0.021 0.000 0.956 214 T CB 1.825 70.737 68.868 0.073 0.000 0.936 214 T HN 0.099 nan 8.240 nan 0.000 0.463 215 K N 2.826 123.206 120.400 -0.033 0.000 2.292 215 K HA 0.727 5.027 4.320 -0.034 0.000 0.257 215 K C -1.455 175.109 176.600 -0.061 0.000 0.940 215 K CA -0.674 55.582 56.287 -0.051 0.000 0.811 215 K CB 1.214 33.685 32.500 -0.048 0.000 1.120 215 K HN 0.339 nan 8.250 nan 0.000 0.428 216 V N 3.172 123.036 119.914 -0.083 0.000 2.777 216 V HA 0.263 4.363 4.120 -0.034 0.000 0.306 216 V C -1.462 174.565 176.094 -0.111 0.000 1.112 216 V CA -1.046 61.198 62.300 -0.093 0.000 0.917 216 V CB 2.182 33.938 31.823 -0.112 0.000 1.018 216 V HN 0.801 nan 8.190 nan 0.000 0.426 217 D N 3.993 124.337 120.400 -0.093 0.000 2.344 217 D HA 0.485 5.105 4.640 -0.034 0.000 0.239 217 D C -0.588 175.663 176.300 -0.081 0.000 1.064 217 D CA -0.489 53.451 54.000 -0.100 0.000 0.829 217 D CB 2.160 42.918 40.800 -0.070 0.000 1.129 217 D HN 0.261 nan 8.370 nan 0.000 0.506 218 K N 1.562 121.903 120.400 -0.100 0.000 2.270 218 K HA 0.309 4.609 4.320 -0.034 0.000 0.255 218 K C -0.122 176.482 176.600 0.005 0.000 0.936 218 K CA -0.718 55.543 56.287 -0.043 0.000 0.809 218 K CB 2.976 35.450 32.500 -0.044 0.000 1.131 218 K HN 0.233 nan 8.250 nan 0.000 0.427 219 K N 1.372 121.806 120.400 0.057 0.000 2.258 219 K HA 0.372 4.672 4.320 -0.034 0.000 0.284 219 K C -0.845 175.854 176.600 0.165 0.000 1.051 219 K CA -0.329 56.029 56.287 0.118 0.000 0.923 219 K CB 0.948 33.504 32.500 0.093 0.000 1.046 219 K HN 0.670 nan 8.250 nan 0.000 0.474 220 A N 5.301 128.276 122.820 0.259 0.000 2.256 220 A HA 0.314 4.614 4.320 -0.034 0.000 0.317 220 A C -0.989 176.728 177.584 0.221 0.000 1.318 220 A CA -0.573 51.617 52.037 0.255 0.000 0.894 220 A CB 0.249 19.462 19.000 0.355 0.000 1.165 220 A HN 0.883 nan 8.150 nan 0.000 0.525 221 E N 2.603 122.897 120.200 0.157 0.000 2.408 221 E HA 0.603 4.933 4.350 -0.034 0.000 0.275 221 E C -3.012 173.646 176.600 0.097 0.000 0.935 221 E CA -2.414 54.068 56.400 0.136 0.000 0.775 221 E CB 0.749 30.518 29.700 0.116 0.000 1.277 221 E HN 0.262 nan 8.360 nan 0.000 0.455 222 P HA -0.185 nan 4.420 nan 0.000 0.274 222 P C -0.192 177.139 177.300 0.051 0.000 1.224 222 P CA 0.403 63.539 63.100 0.059 0.000 0.803 222 P CB 0.279 32.011 31.700 0.054 0.000 0.876 223 K N 0.000 120.424 120.400 0.039 0.000 2.780 223 K HA 0.000 4.300 4.320 -0.034 0.000 0.191 223 K CA 0.000 56.306 56.287 0.032 0.000 0.838 223 K CB 0.000 32.517 32.500 0.028 0.000 1.064 223 K HN 0.000 nan 8.250 nan 0.000 0.543