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 3mb6_1_A DATA FIRST_RESID 3 DATA SEQUENCE GPVPSRARVY TDVNTHRPRE YWDYESHVVE WGNQDDYQLV RKLGRGKYSE DATA SEQUENCE VFEAINITNN EKVVVKILKP VKKKKIKREI KILENLRGGP NIITLADIVK DATA SEQUENCE DPVSRTPALV FEHVNNTDFK QLYQTLTDYD IRFYMYEILK ALDYCHSMGI DATA SEQUENCE MHRDVKPHNV MIDHEHRKLR LIDWGLAEFY HPGQEYNVRV ASRYFKGPEL DATA SEQUENCE LVDYQMYDYS LDMWSLGCML ASMIFRKEPF FHGHDNYDQL VRIAKVLGTE DATA SEQUENCE DLYDYIDKYN IELDPRFNDI LGRHSRKRWE RFVHSENQHL VSPEALDFLD DATA SEQUENCE KLLRYDHQSR LTAREAMEHP YFYTVVKDQ 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 3 G HA2 0.000 nan 3.960 nan 0.000 0.244 3 G HA3 0.000 4.074 3.960 0.190 0.000 0.244 3 G C 0.000 174.942 174.900 0.070 0.000 0.946 3 G CA 0.000 45.126 45.100 0.043 0.000 0.502 4 P HA 0.496 nan 4.420 nan 0.000 0.276 4 P C 0.147 177.562 177.300 0.193 0.000 1.244 4 P CA -0.499 62.708 63.100 0.178 0.000 0.801 4 P CB 1.273 33.132 31.700 0.266 0.000 1.006 5 V N 4.192 124.246 119.914 0.234 0.000 2.655 5 V HA 0.119 4.352 4.120 0.190 0.000 0.300 5 V C -1.543 174.764 176.094 0.356 0.000 1.044 5 V CA -0.948 61.483 62.300 0.218 0.000 1.095 5 V CB 0.093 31.996 31.823 0.133 0.000 0.952 5 V HN 0.682 nan 8.190 nan 0.000 0.485 6 P HA 0.198 nan 4.420 nan 0.000 0.272 6 P C -0.585 176.951 177.300 0.393 0.000 1.240 6 P CA -0.167 63.096 63.100 0.273 0.000 0.791 6 P CB 0.974 32.765 31.700 0.151 0.000 0.978 7 S N 0.316 116.255 115.700 0.399 0.000 2.546 7 S HA 0.608 5.192 4.470 0.190 0.000 0.274 7 S C -1.089 173.714 174.600 0.339 0.000 1.121 7 S CA -0.769 57.704 58.200 0.454 0.000 0.887 7 S CB 0.915 64.508 63.200 0.655 0.000 1.094 7 S HN 0.263 nan 8.310 nan 0.000 0.474 8 R N 1.513 122.201 120.500 0.314 0.000 2.744 8 R HA 0.629 5.083 4.340 0.190 0.000 0.279 8 R C -0.346 176.109 176.300 0.257 0.000 0.977 8 R CA -0.731 55.553 56.100 0.306 0.000 0.906 8 R CB 1.444 31.887 30.300 0.239 0.000 1.197 8 R HN 0.784 nan 8.270 nan 0.000 0.463 9 A N 1.985 124.924 122.820 0.198 0.000 2.531 9 A HA 0.080 4.514 4.320 0.190 0.000 0.236 9 A C 0.901 178.561 177.584 0.127 0.000 1.062 9 A CA 0.188 52.252 52.037 0.044 0.000 0.760 9 A CB 0.285 19.156 19.000 -0.216 0.000 0.995 9 A HN 0.671 nan 8.150 nan 0.000 0.501 10 R N 0.371 120.929 120.500 0.097 0.000 2.297 10 R HA 0.119 4.573 4.340 0.190 0.000 0.197 10 R C 0.091 176.400 176.300 0.015 0.000 0.943 10 R CA 0.910 57.051 56.100 0.069 0.000 1.038 10 R CB -0.261 30.073 30.300 0.058 0.000 0.957 10 R HN 0.719 nan 8.270 nan 0.000 0.484 11 V N -4.407 115.505 119.914 -0.003 0.000 3.007 11 V HA 0.343 4.577 4.120 0.190 0.000 0.311 11 V C -0.660 175.413 176.094 -0.034 0.000 1.120 11 V CA -1.335 60.847 62.300 -0.197 0.000 0.980 11 V CB 1.362 32.887 31.823 -0.496 0.000 1.033 11 V HN 0.340 nan 8.190 nan 0.000 0.429 12 Y N 0.501 120.851 120.300 0.083 0.000 3.225 12 Y HA -0.246 4.411 4.550 0.178 0.000 0.211 12 Y C 1.539 177.634 175.900 0.325 0.000 1.223 12 Y CA 0.997 59.166 58.100 0.116 0.000 1.284 12 Y CB -2.915 35.480 38.460 -0.109 0.000 1.367 12 Y HN 0.904 nan 8.280 nan 0.000 0.566 13 T N -1.445 113.340 114.554 0.384 0.000 2.777 13 T HA -0.120 4.343 4.350 0.190 0.000 0.266 13 T C 1.105 176.047 174.700 0.403 0.000 1.040 13 T CA 1.659 64.020 62.100 0.435 0.000 1.141 13 T CB 0.030 69.069 68.868 0.285 0.000 0.868 13 T HN 0.417 nan 8.240 nan 0.000 0.444 14 D N 1.179 121.767 120.400 0.313 0.000 2.462 14 D HA 0.179 4.932 4.640 0.190 0.000 0.221 14 D C 2.010 178.482 176.300 0.287 0.000 1.173 14 D CA 0.071 54.218 54.000 0.246 0.000 0.831 14 D CB 0.371 41.334 40.800 0.270 0.000 1.001 14 D HN 0.338 nan 8.370 nan 0.000 0.499 15 V N -0.563 119.528 119.914 0.295 0.000 2.324 15 V HA -0.272 3.962 4.120 0.190 0.000 0.250 15 V C 1.790 177.989 176.094 0.174 0.000 1.060 15 V CA 1.450 63.888 62.300 0.231 0.000 1.042 15 V CB -0.553 31.384 31.823 0.190 0.000 0.650 15 V HN 0.083 nan 8.190 nan 0.000 0.450 16 N N 1.003 119.787 118.700 0.140 0.000 2.354 16 N HA -0.097 4.757 4.740 0.190 0.000 0.179 16 N C 2.134 177.675 175.510 0.052 0.000 1.021 16 N CA 2.025 55.142 53.050 0.110 0.000 0.887 16 N CB -0.460 37.960 38.487 -0.112 0.000 0.974 16 N HN 0.841 nan 8.380 nan 0.000 0.437 17 T N -1.202 113.325 114.554 -0.046 0.000 2.881 17 T HA -0.111 4.352 4.350 0.190 0.000 0.270 17 T C 1.219 175.826 174.700 -0.156 0.000 1.068 17 T CA 1.053 63.065 62.100 -0.148 0.000 1.131 17 T CB -0.287 68.425 68.868 -0.259 0.000 0.871 17 T HN 0.288 nan 8.240 nan 0.000 0.479 18 H N 0.468 119.602 119.070 0.107 0.000 2.529 18 H HA 0.394 5.063 4.556 0.189 0.000 0.277 18 H C 0.762 176.140 175.328 0.083 0.000 1.004 18 H CA -0.168 55.932 56.048 0.088 0.000 1.167 18 H CB 0.368 30.164 29.762 0.057 0.000 1.445 18 H HN 0.387 nan 8.280 nan 0.000 0.554 19 R N 1.359 121.987 120.500 0.214 0.000 2.596 19 R HA 0.299 4.753 4.340 0.190 0.000 0.267 19 R C -2.383 174.036 176.300 0.198 0.000 1.026 19 R CA -1.722 54.462 56.100 0.140 0.000 1.087 19 R CB 0.315 30.615 30.300 0.000 0.000 1.132 19 R HN 0.011 nan 8.270 nan 0.000 0.531 20 P HA 0.038 nan 4.420 nan 0.000 0.269 20 P C 0.178 177.411 177.300 -0.111 0.000 1.209 20 P CA -0.136 62.983 63.100 0.032 0.000 0.776 20 P CB 0.621 32.327 31.700 0.011 0.000 0.876 21 R N 3.557 123.913 120.500 -0.240 0.000 2.119 21 R HA -0.241 4.212 4.340 0.190 0.000 0.246 21 R C 1.849 177.624 176.300 -0.874 0.000 1.146 21 R CA 2.279 57.949 56.100 -0.716 0.000 0.962 21 R CB -0.822 29.213 30.300 -0.441 0.000 0.863 21 R HN 0.603 nan 8.270 nan 0.000 0.442 22 E N -0.660 119.292 120.200 -0.414 0.000 2.265 22 E HA -0.261 4.203 4.350 0.190 0.000 0.196 22 E C 1.757 178.217 176.600 -0.233 0.000 0.996 22 E CA 1.209 57.437 56.400 -0.287 0.000 0.832 22 E CB -0.732 28.893 29.700 -0.125 0.000 0.756 22 E HN 0.627 nan 8.360 nan 0.000 0.491 23 Y N 1.813 121.931 120.300 -0.303 0.000 2.145 23 Y HA -0.218 4.445 4.550 0.188 0.000 0.286 23 Y C 2.053 177.850 175.900 -0.173 0.000 1.145 23 Y CA 2.523 60.551 58.100 -0.120 0.000 1.148 23 Y CB -0.265 38.218 38.460 0.039 0.000 0.981 23 Y HN 0.272 nan 8.280 nan 0.000 0.507 24 W N -1.467 119.682 121.300 -0.252 0.000 2.940 24 W HA 0.248 5.022 4.660 0.189 0.000 0.297 24 W C -0.043 176.091 176.519 -0.642 0.000 1.149 24 W CA 0.245 57.035 57.345 -0.925 0.000 1.564 24 W CB -0.562 28.624 29.460 -0.456 0.000 1.010 24 W HN 0.032 nan 8.180 nan 0.000 0.578 25 D N 2.455 122.453 120.400 -0.669 0.000 2.608 25 D HA -0.029 4.725 4.640 0.190 0.000 0.224 25 D C 1.242 177.356 176.300 -0.309 0.000 1.123 25 D CA -0.400 53.296 54.000 -0.507 0.000 1.030 25 D CB -0.635 39.708 40.800 -0.763 0.000 1.093 25 D HN 0.305 nan 8.370 nan 0.000 0.497 26 Y N 0.400 120.615 120.300 -0.142 0.000 2.352 26 Y HA 0.026 4.690 4.550 0.190 0.000 0.292 26 Y C 1.598 177.515 175.900 0.029 0.000 1.136 26 Y CA 0.626 58.705 58.100 -0.036 0.000 1.227 26 Y CB -0.414 38.092 38.460 0.077 0.000 0.991 26 Y HN 0.153 nan 8.280 nan 0.000 0.545 27 E N 0.679 120.579 120.200 -0.500 0.000 2.209 27 E HA -0.137 4.327 4.350 0.190 0.000 0.196 27 E C 1.803 178.353 176.600 -0.085 0.000 0.993 27 E CA 1.422 57.672 56.400 -0.251 0.000 0.819 27 E CB -0.115 29.382 29.700 -0.337 0.000 0.745 27 E HN 0.465 nan 8.360 nan 0.000 0.477 28 S N -0.416 115.220 115.700 -0.107 0.000 2.593 28 S HA -0.018 4.565 4.470 0.190 0.000 0.217 28 S C 0.194 174.783 174.600 -0.018 0.000 0.966 28 S CA -0.199 57.956 58.200 -0.075 0.000 0.914 28 S CB -0.111 63.011 63.200 -0.129 0.000 0.776 28 S HN 0.314 nan 8.310 nan 0.000 0.523 29 H N 1.620 120.654 119.070 -0.060 0.000 2.848 29 H HA 0.262 4.933 4.556 0.191 0.000 0.341 29 H C -0.570 174.733 175.328 -0.042 0.000 1.060 29 H CA 0.182 56.202 56.048 -0.047 0.000 1.444 29 H CB 0.420 30.175 29.762 -0.010 0.000 1.446 29 H HN -0.110 nan 8.280 nan 0.000 0.583 30 V N 7.060 126.607 119.914 -0.611 0.000 2.333 30 V HA 0.124 4.358 4.120 0.190 0.000 0.274 30 V C -0.104 175.571 176.094 -0.698 0.000 1.028 30 V CA -0.862 61.163 62.300 -0.459 0.000 0.851 30 V CB 1.126 32.797 31.823 -0.254 0.000 1.000 30 V HN 0.583 nan 8.190 nan 0.000 0.456 31 V N 4.541 124.163 119.914 -0.486 0.000 2.521 31 V HA 0.112 4.346 4.120 0.190 0.000 0.286 31 V C 0.524 176.238 176.094 -0.633 0.000 1.034 31 V CA -0.044 61.905 62.300 -0.586 0.000 1.045 31 V CB 1.054 32.421 31.823 -0.760 0.000 0.974 31 V HN 0.943 nan 8.190 nan 0.000 0.480 32 E N 4.039 123.941 120.200 -0.497 0.000 2.167 32 E HA 0.278 4.742 4.350 0.190 0.000 0.284 32 E C -1.254 175.120 176.600 -0.376 0.000 1.016 32 E CA -0.402 55.808 56.400 -0.318 0.000 0.817 32 E CB 0.667 30.276 29.700 -0.151 0.000 1.080 32 E HN 0.604 nan 8.360 nan 0.000 0.397 33 W N 2.876 124.174 121.300 -0.004 0.000 2.417 33 W HA 0.499 5.274 4.660 0.191 0.000 0.317 33 W C 0.833 177.362 176.519 0.016 0.000 1.121 33 W CA -0.689 56.660 57.345 0.006 0.000 1.208 33 W CB 1.367 30.830 29.460 0.005 0.000 1.253 33 W HN 0.602 nan 8.180 nan 0.000 0.533 34 G N 1.428 110.388 108.800 0.266 0.000 2.543 34 G HA2 0.204 4.278 3.960 0.190 0.000 0.267 34 G HA3 0.204 4.278 3.960 0.190 0.000 0.267 34 G C -0.917 174.100 174.900 0.196 0.000 1.406 34 G CA -0.867 44.348 45.100 0.193 0.000 1.048 34 G HN 0.411 nan 8.290 nan 0.000 0.548 35 N N -0.015 118.775 118.700 0.150 0.000 2.457 35 N HA 0.298 5.152 4.740 0.190 0.000 0.250 35 N C 1.264 176.845 175.510 0.119 0.000 0.982 35 N CA -0.411 52.693 53.050 0.091 0.000 0.941 35 N CB 1.839 40.335 38.487 0.015 0.000 1.120 35 N HN 0.550 nan 8.380 nan 0.000 0.505 36 Q N 1.705 121.579 119.800 0.122 0.000 2.234 36 Q HA -0.200 4.254 4.340 0.190 0.000 0.206 36 Q C 0.361 176.416 176.000 0.091 0.000 0.980 36 Q CA 1.873 57.769 55.803 0.156 0.000 0.869 36 Q CB -0.319 28.467 28.738 0.080 0.000 0.912 36 Q HN 0.637 nan 8.270 nan 0.000 0.436 37 D N 0.042 120.445 120.400 0.005 0.000 2.312 37 D HA -0.156 4.598 4.640 0.190 0.000 0.211 37 D C 0.676 176.899 176.300 -0.129 0.000 0.964 37 D CA 0.902 54.877 54.000 -0.043 0.000 0.877 37 D CB -0.224 40.551 40.800 -0.041 0.000 0.924 37 D HN 0.210 nan 8.370 nan 0.000 0.515 38 D N -0.577 119.663 120.400 -0.267 0.000 2.263 38 D HA -0.109 4.644 4.640 0.190 0.000 0.208 38 D C -0.265 175.603 176.300 -0.719 0.000 0.971 38 D CA 0.827 54.481 54.000 -0.575 0.000 0.867 38 D CB -0.081 40.184 40.800 -0.891 0.000 0.929 38 D HN 0.418 nan 8.370 nan 0.000 0.492 39 Y N 0.063 120.359 120.300 -0.007 0.000 2.341 39 Y HA 0.342 5.006 4.550 0.190 0.000 0.338 39 Y C 0.380 176.266 175.900 -0.023 0.000 0.965 39 Y CA -0.956 57.138 58.100 -0.010 0.000 1.108 39 Y CB 1.519 39.976 38.460 -0.006 0.000 1.180 39 Y HN -0.336 nan 8.280 nan 0.000 0.458 40 Q N 4.486 124.351 119.800 0.108 0.000 2.341 40 Q HA 0.460 4.913 4.340 0.190 0.000 0.268 40 Q C -1.451 174.581 176.000 0.053 0.000 1.013 40 Q CA -0.640 55.193 55.803 0.050 0.000 0.798 40 Q CB 0.970 29.721 28.738 0.023 0.000 1.253 40 Q HN 0.780 nan 8.270 nan 0.000 0.457 41 L N 3.819 125.048 121.223 0.009 0.000 2.453 41 L HA 0.060 4.514 4.340 0.190 0.000 0.272 41 L C 0.614 177.518 176.870 0.057 0.000 1.182 41 L CA -0.228 54.614 54.840 0.004 0.000 0.858 41 L CB 0.696 42.653 42.059 -0.169 0.000 1.120 41 L HN 0.626 nan 8.230 nan 0.000 0.474 42 V N 1.912 121.893 119.914 0.112 0.000 3.090 42 V HA 0.185 4.418 4.120 0.190 0.000 0.237 42 V C 0.352 176.523 176.094 0.129 0.000 1.209 42 V CA 0.239 62.598 62.300 0.097 0.000 1.209 42 V CB 0.425 32.291 31.823 0.072 0.000 0.971 42 V HN 0.887 nan 8.190 nan 0.000 0.477 43 R N 0.945 121.558 120.500 0.188 0.000 2.536 43 R HA 0.349 4.803 4.340 0.190 0.000 0.269 43 R C -1.031 175.385 176.300 0.194 0.000 1.113 43 R CA -0.582 55.616 56.100 0.162 0.000 0.948 43 R CB 1.523 31.881 30.300 0.097 0.000 1.237 43 R HN 0.119 nan 8.270 nan 0.000 0.441 44 K N 4.473 124.933 120.400 0.100 0.000 2.349 44 K HA 0.183 4.617 4.320 0.190 0.000 0.288 44 K C 0.127 176.624 176.600 -0.173 0.000 1.058 44 K CA -0.180 55.962 56.287 -0.243 0.000 0.953 44 K CB 0.767 33.073 32.500 -0.323 0.000 0.997 44 K HN 0.668 nan 8.250 nan 0.000 0.477 45 L N 2.564 123.664 121.223 -0.205 0.000 2.316 45 L HA 0.304 4.758 4.340 0.190 0.000 0.207 45 L C 1.034 177.853 176.870 -0.086 0.000 1.070 45 L CA 0.233 55.026 54.840 -0.079 0.000 0.820 45 L CB 0.517 42.571 42.059 -0.009 0.000 0.992 45 L HN 0.828 nan 8.230 nan 0.000 0.466 46 G N -0.370 108.341 108.800 -0.147 0.000 2.601 46 G HA2 0.488 4.562 3.960 0.190 0.000 0.291 46 G HA3 0.488 4.562 3.960 0.190 0.000 0.291 46 G C -1.864 172.957 174.900 -0.132 0.000 1.456 46 G CA -0.585 44.454 45.100 -0.100 0.000 0.804 46 G HN -0.106 nan 8.290 nan 0.000 0.499 47 R N 0.368 120.815 120.500 -0.090 0.000 2.502 47 R HA 0.625 5.079 4.340 0.190 0.000 0.300 47 R C 0.192 176.462 176.300 -0.049 0.000 0.984 47 R CA -0.300 55.759 56.100 -0.068 0.000 0.882 47 R CB 1.402 31.663 30.300 -0.065 0.000 1.180 47 R HN 0.852 nan 8.270 nan 0.000 0.444 48 G N 1.654 110.441 108.800 -0.021 0.000 2.568 48 G HA2 0.170 4.244 3.960 0.190 0.000 0.293 48 G HA3 0.170 4.244 3.960 0.190 0.000 0.293 48 G C 0.086 174.962 174.900 -0.040 0.000 1.347 48 G CA -0.563 44.526 45.100 -0.019 0.000 1.039 48 G HN 0.616 nan 8.290 nan 0.000 0.523 49 K N -1.215 119.145 120.400 -0.068 0.000 2.211 49 K HA -0.044 4.390 4.320 0.190 0.000 0.203 49 K C 0.984 177.354 176.600 -0.383 0.000 1.050 49 K CA 1.360 57.492 56.287 -0.259 0.000 0.945 49 K CB 0.010 32.290 32.500 -0.367 0.000 0.732 49 K HN 0.529 nan 8.250 nan 0.000 0.451 50 Y N -0.300 120.012 120.300 0.019 0.000 2.527 50 Y HA 0.101 4.765 4.550 0.190 0.000 0.247 50 Y C 0.430 176.362 175.900 0.053 0.000 1.138 50 Y CA -0.534 57.587 58.100 0.035 0.000 1.228 50 Y CB 1.043 39.522 38.460 0.033 0.000 1.252 50 Y HN -0.058 nan 8.280 nan 0.000 0.531 51 S N -1.161 114.635 115.700 0.159 0.000 2.615 51 S HA 0.536 5.120 4.470 0.190 0.000 0.269 51 S C -1.306 173.351 174.600 0.095 0.000 1.161 51 S CA -1.140 57.147 58.200 0.144 0.000 0.817 51 S CB 2.484 65.784 63.200 0.167 0.000 1.131 51 S HN 0.084 nan 8.310 nan 0.000 0.467 52 E N 0.411 120.684 120.200 0.122 0.000 2.199 52 E HA 0.631 5.094 4.350 0.190 0.000 0.269 52 E C -1.340 175.292 176.600 0.053 0.000 0.899 52 E CA -0.980 55.443 56.400 0.038 0.000 0.772 52 E CB 2.295 32.053 29.700 0.097 0.000 1.155 52 E HN 0.456 nan 8.360 nan 0.000 0.408 53 V N 3.795 123.622 119.914 -0.146 0.000 2.448 53 V HA 0.446 4.680 4.120 0.190 0.000 0.295 53 V C -0.936 175.016 176.094 -0.236 0.000 1.025 53 V CA -0.632 61.651 62.300 -0.027 0.000 0.859 53 V CB 0.614 32.450 31.823 0.022 0.000 0.988 53 V HN 0.511 nan 8.190 nan 0.000 0.431 54 F N 1.707 121.711 119.950 0.089 0.000 2.551 54 F HA 0.466 5.106 4.527 0.189 0.000 0.316 54 F C 0.347 176.198 175.800 0.084 0.000 1.089 54 F CA -0.757 57.289 58.000 0.077 0.000 0.915 54 F CB 1.714 40.753 39.000 0.065 0.000 1.186 54 F HN 0.479 nan 8.300 nan 0.000 0.456 55 E N 1.882 122.229 120.200 0.244 0.000 2.360 55 E HA 0.607 5.070 4.350 0.190 0.000 0.269 55 E C -0.973 175.729 176.600 0.170 0.000 1.022 55 E CA -0.157 56.346 56.400 0.171 0.000 0.887 55 E CB 0.913 30.675 29.700 0.104 0.000 0.990 55 E HN 0.777 nan 8.360 nan 0.000 0.426 56 A N 4.418 127.309 122.820 0.118 0.000 2.564 56 A HA 0.645 5.079 4.320 0.190 0.000 0.288 56 A C -1.426 176.209 177.584 0.085 0.000 1.164 56 A CA -0.819 51.284 52.037 0.109 0.000 0.712 56 A CB 1.216 20.292 19.000 0.126 0.000 1.303 56 A HN 0.677 nan 8.150 nan 0.000 0.418 57 I N 0.688 121.319 120.570 0.101 0.000 2.509 57 I HA 0.401 4.685 4.170 0.190 0.000 0.293 57 I C -0.944 175.251 176.117 0.130 0.000 1.020 57 I CA -0.726 60.624 61.300 0.084 0.000 1.088 57 I CB 1.668 39.690 38.000 0.037 0.000 1.267 57 I HN 0.655 nan 8.210 nan 0.000 0.430 58 N N 7.300 126.079 118.700 0.132 0.000 2.406 58 N HA 0.249 5.103 4.740 0.190 0.000 0.251 58 N C 0.524 176.009 175.510 -0.042 0.000 1.069 58 N CA -0.002 53.080 53.050 0.052 0.000 0.947 58 N CB 0.824 39.396 38.487 0.141 0.000 1.111 58 N HN 0.663 nan 8.380 nan 0.000 0.497 59 I N 1.768 122.273 120.570 -0.108 0.000 3.111 59 I HA -0.126 4.158 4.170 0.190 0.000 0.272 59 I C 1.548 177.617 176.117 -0.080 0.000 1.268 59 I CA 0.597 61.850 61.300 -0.077 0.000 1.467 59 I CB -0.071 37.883 38.000 -0.077 0.000 1.087 59 I HN 0.451 nan 8.210 nan 0.000 0.467 60 T N 1.279 115.767 114.554 -0.111 0.000 2.951 60 T HA -0.060 4.403 4.350 0.190 0.000 0.268 60 T C 1.288 175.963 174.700 -0.041 0.000 1.073 60 T CA 1.494 63.546 62.100 -0.081 0.000 1.134 60 T CB -0.252 68.557 68.868 -0.098 0.000 0.884 60 T HN 0.507 nan 8.240 nan 0.000 0.479 61 N N -0.332 118.352 118.700 -0.027 0.000 2.118 61 N HA 0.110 4.964 4.740 0.190 0.000 0.226 61 N C -0.125 175.386 175.510 0.002 0.000 1.305 61 N CA -0.275 52.772 53.050 -0.006 0.000 0.890 61 N CB -0.898 37.593 38.487 0.008 0.000 1.118 61 N HN 0.241 nan 8.380 nan 0.000 0.511 62 N N 0.178 118.877 118.700 -0.003 0.000 2.696 62 N HA -0.216 4.637 4.740 0.190 0.000 0.249 62 N C -1.293 174.226 175.510 0.015 0.000 1.090 62 N CA 0.861 53.914 53.050 0.004 0.000 0.716 62 N CB -0.796 37.692 38.487 0.002 0.000 1.020 62 N HN 0.577 nan 8.380 nan 0.000 0.548 63 E N 0.624 120.840 120.200 0.028 0.000 2.266 63 E HA 0.239 4.703 4.350 0.190 0.000 0.277 63 E C -0.106 176.518 176.600 0.041 0.000 1.018 63 E CA -0.618 55.804 56.400 0.038 0.000 0.840 63 E CB 1.042 30.774 29.700 0.054 0.000 1.082 63 E HN 0.102 nan 8.360 nan 0.000 0.395 64 K N 1.334 121.736 120.400 0.004 0.000 2.326 64 K HA 0.303 4.737 4.320 0.190 0.000 0.275 64 K C -0.525 176.085 176.600 0.016 0.000 1.018 64 K CA -0.154 56.096 56.287 -0.062 0.000 0.962 64 K CB 1.250 33.586 32.500 -0.273 0.000 0.953 64 K HN 0.152 nan 8.250 nan 0.000 0.475 65 V N 2.338 122.278 119.914 0.042 0.000 3.181 65 V HA 0.432 4.666 4.120 0.190 0.000 0.308 65 V C -1.528 174.661 176.094 0.157 0.000 1.214 65 V CA -0.854 61.523 62.300 0.129 0.000 1.053 65 V CB 2.600 34.499 31.823 0.127 0.000 1.069 65 V HN 0.435 nan 8.190 nan 0.000 0.441 66 V N 3.573 123.612 119.914 0.209 0.000 2.448 66 V HA 0.559 4.792 4.120 0.190 0.000 0.295 66 V C -0.596 175.636 176.094 0.230 0.000 1.025 66 V CA -0.489 61.961 62.300 0.250 0.000 0.859 66 V CB 1.844 33.840 31.823 0.289 0.000 0.988 66 V HN 0.630 nan 8.190 nan 0.000 0.431 67 V N 5.153 125.198 119.914 0.218 0.000 2.384 67 V HA 0.447 4.681 4.120 0.190 0.000 0.287 67 V C -0.007 176.265 176.094 0.296 0.000 1.020 67 V CA -0.813 61.587 62.300 0.166 0.000 0.850 67 V CB 1.614 33.480 31.823 0.071 0.000 0.987 67 V HN 0.831 nan 8.190 nan 0.000 0.436 68 K N 5.917 126.485 120.400 0.280 0.000 2.334 68 K HA 0.537 4.970 4.320 0.190 0.000 0.265 68 K C -0.812 175.929 176.600 0.235 0.000 1.039 68 K CA -0.532 55.939 56.287 0.307 0.000 0.920 68 K CB 0.747 33.503 32.500 0.428 0.000 1.160 68 K HN 0.659 nan 8.250 nan 0.000 0.451 69 I N 6.799 127.527 120.570 0.263 0.000 2.308 69 I HA 0.105 4.389 4.170 0.190 0.000 0.293 69 I C 0.121 176.352 176.117 0.189 0.000 1.078 69 I CA -0.543 60.883 61.300 0.209 0.000 1.292 69 I CB 0.448 38.583 38.000 0.225 0.000 1.423 69 I HN 0.453 nan 8.210 nan 0.000 0.493 70 L N 7.737 129.060 121.223 0.167 0.000 2.439 70 L HA 0.190 4.644 4.340 0.190 0.000 0.269 70 L C 1.201 178.162 176.870 0.152 0.000 1.179 70 L CA 0.173 55.110 54.840 0.162 0.000 0.828 70 L CB 0.379 42.528 42.059 0.150 0.000 1.106 70 L HN 0.695 nan 8.230 nan 0.000 0.467 71 K N 0.358 120.855 120.400 0.161 0.000 2.608 71 K HA 0.247 4.681 4.320 0.190 0.000 0.209 71 K C -2.396 174.304 176.600 0.168 0.000 1.369 71 K CA -0.553 55.819 56.287 0.142 0.000 1.029 71 K CB -0.078 32.492 32.500 0.116 0.000 1.139 71 K HN 0.328 nan 8.250 nan 0.000 0.623 72 P HA -0.067 nan 4.420 nan 0.000 0.266 72 P C 1.333 178.796 177.300 0.271 0.000 1.186 72 P CA 0.083 63.408 63.100 0.375 0.000 0.767 72 P CB 1.095 32.929 31.700 0.223 0.000 0.820 73 V N 1.878 121.992 119.914 0.335 0.000 2.515 73 V HA -0.154 4.080 4.120 0.190 0.000 0.250 73 V C 1.175 177.372 176.094 0.172 0.000 1.058 73 V CA 1.627 64.050 62.300 0.204 0.000 1.064 73 V CB -1.069 30.858 31.823 0.174 0.000 0.675 73 V HN 0.534 nan 8.190 nan 0.000 0.461 74 K N 0.763 121.274 120.400 0.184 0.000 2.263 74 K HA 0.254 4.688 4.320 0.190 0.000 0.282 74 K C 0.719 177.375 176.600 0.093 0.000 1.089 74 K CA -0.174 56.178 56.287 0.108 0.000 0.907 74 K CB 1.020 33.559 32.500 0.067 0.000 1.148 74 K HN 0.182 nan 8.250 nan 0.000 0.470 75 K N 2.094 122.554 120.400 0.100 0.000 2.211 75 K HA -0.177 4.257 4.320 0.190 0.000 0.203 75 K C 1.518 178.188 176.600 0.116 0.000 1.050 75 K CA 1.288 57.638 56.287 0.105 0.000 0.945 75 K CB 0.102 32.662 32.500 0.099 0.000 0.732 75 K HN 0.432 nan 8.250 nan 0.000 0.451 76 K N 1.110 121.588 120.400 0.130 0.000 2.147 76 K HA -0.147 4.287 4.320 0.190 0.000 0.205 76 K C 1.507 178.204 176.600 0.162 0.000 1.049 76 K CA 1.383 57.793 56.287 0.205 0.000 0.936 76 K CB -0.062 32.591 32.500 0.255 0.000 0.722 76 K HN -0.040 nan 8.250 nan 0.000 0.446 77 K N 0.539 120.971 120.400 0.052 0.000 2.280 77 K HA -0.032 4.402 4.320 0.190 0.000 0.202 77 K C 1.912 178.496 176.600 -0.027 0.000 1.047 77 K CA 0.829 57.086 56.287 -0.049 0.000 0.942 77 K CB -0.118 32.315 32.500 -0.112 0.000 0.739 77 K HN 0.150 nan 8.250 nan 0.000 0.457 78 I N 1.709 122.307 120.570 0.046 0.000 2.099 78 I HA -0.291 3.993 4.170 0.190 0.000 0.239 78 I C 1.957 178.110 176.117 0.061 0.000 1.066 78 I CA 1.594 62.936 61.300 0.070 0.000 1.324 78 I CB -0.706 37.363 38.000 0.116 0.000 1.037 78 I HN 0.130 nan 8.210 nan 0.000 0.401 79 K N 0.330 120.802 120.400 0.120 0.000 2.148 79 K HA -0.129 4.304 4.320 0.190 0.000 0.204 79 K C 2.051 178.691 176.600 0.066 0.000 1.050 79 K CA 0.772 57.159 56.287 0.167 0.000 0.942 79 K CB -0.508 32.181 32.500 0.314 0.000 0.724 79 K HN 0.317 nan 8.250 nan 0.000 0.446 80 R N 1.495 121.909 120.500 -0.143 0.000 2.070 80 R HA -0.145 4.308 4.340 0.190 0.000 0.233 80 R C 2.199 178.356 176.300 -0.238 0.000 1.137 80 R CA 1.771 57.538 56.100 -0.555 0.000 0.945 80 R CB -0.071 29.702 30.300 -0.879 0.000 0.845 80 R HN 0.277 nan 8.270 nan 0.000 0.430 81 E N 0.230 120.346 120.200 -0.140 0.000 2.077 81 E HA -0.190 4.274 4.350 0.190 0.000 0.193 81 E C 2.030 178.592 176.600 -0.064 0.000 0.989 81 E CA 1.431 57.793 56.400 -0.063 0.000 0.800 81 E CB -0.080 29.623 29.700 0.005 0.000 0.746 81 E HN 0.403 nan 8.360 nan 0.000 0.452 82 I N 0.767 121.294 120.570 -0.070 0.000 2.163 82 I HA -0.277 4.007 4.170 0.190 0.000 0.243 82 I C 2.569 178.556 176.117 -0.216 0.000 1.085 82 I CA 1.181 62.412 61.300 -0.114 0.000 1.347 82 I CB -0.221 37.728 38.000 -0.085 0.000 1.044 82 I HN 0.048 nan 8.210 nan 0.000 0.408 83 K N 1.524 121.765 120.400 -0.265 0.000 2.026 83 K HA -0.111 4.323 4.320 0.190 0.000 0.208 83 K C 1.859 178.339 176.600 -0.201 0.000 1.048 83 K CA 1.638 57.725 56.287 -0.334 0.000 0.929 83 K CB -0.468 31.930 32.500 -0.170 0.000 0.713 83 K HN 0.247 nan 8.250 nan 0.000 0.439 84 I N 0.322 120.784 120.570 -0.181 0.000 2.163 84 I HA -0.310 3.973 4.170 0.190 0.000 0.243 84 I C 2.107 178.025 176.117 -0.332 0.000 1.085 84 I CA 1.237 62.355 61.300 -0.303 0.000 1.347 84 I CB -0.223 37.576 38.000 -0.335 0.000 1.044 84 I HN 0.125 nan 8.210 nan 0.000 0.408 85 L N 0.116 121.179 121.223 -0.267 0.000 2.083 85 L HA -0.209 4.245 4.340 0.190 0.000 0.209 85 L C 2.474 179.221 176.870 -0.204 0.000 1.083 85 L CA 1.414 56.093 54.840 -0.267 0.000 0.752 85 L CB -0.480 41.516 42.059 -0.104 0.000 0.899 85 L HN 0.261 nan 8.230 nan 0.000 0.433 86 E N -0.298 119.796 120.200 -0.177 0.000 2.072 86 E HA -0.161 4.303 4.350 0.190 0.000 0.190 86 E C 1.877 178.417 176.600 -0.100 0.000 0.982 86 E CA 0.809 57.132 56.400 -0.127 0.000 0.803 86 E CB -0.040 29.582 29.700 -0.130 0.000 0.755 86 E HN 0.448 nan 8.360 nan 0.000 0.453 87 N N 0.830 119.447 118.700 -0.139 0.000 2.104 87 N HA -0.129 4.725 4.740 0.190 0.000 0.190 87 N C 1.674 177.182 175.510 -0.004 0.000 1.024 87 N CA 1.001 54.010 53.050 -0.068 0.000 0.853 87 N CB -0.091 38.268 38.487 -0.214 0.000 1.008 87 N HN 0.173 nan 8.380 nan 0.000 0.424 88 L N 0.032 121.187 121.223 -0.112 0.000 2.592 88 L HA 0.169 4.622 4.340 0.190 0.000 0.227 88 L C 0.874 177.731 176.870 -0.021 0.000 1.127 88 L CA -0.266 54.555 54.840 -0.031 0.000 0.884 88 L CB -0.030 41.837 42.059 -0.321 0.000 1.065 88 L HN 0.005 nan 8.230 nan 0.000 0.457 89 R N 0.958 121.418 120.500 -0.067 0.000 2.537 89 R HA 0.145 4.598 4.340 0.190 0.000 0.281 89 R C 1.235 177.499 176.300 -0.060 0.000 0.988 89 R CA 1.222 57.281 56.100 -0.068 0.000 1.077 89 R CB 0.198 30.466 30.300 -0.053 0.000 0.932 89 R HN 0.297 nan 8.270 nan 0.000 0.409 90 G N 2.270 111.012 108.800 -0.097 0.000 2.225 90 G HA2 -0.264 3.810 3.960 0.190 0.000 0.254 90 G HA3 -0.264 3.810 3.960 0.190 0.000 0.254 90 G C 0.436 175.176 174.900 -0.267 0.000 0.988 90 G CA -0.078 44.945 45.100 -0.128 0.000 0.625 90 G HN 0.994 nan 8.290 nan 0.000 0.527 91 G N 0.998 109.542 108.800 -0.426 0.000 2.614 91 G HA2 0.496 4.570 3.960 0.190 0.000 0.239 91 G HA3 0.496 4.570 3.960 0.190 0.000 0.239 91 G C -1.628 172.927 174.900 -0.576 0.000 1.240 91 G CA -0.088 44.394 45.100 -1.030 0.000 0.842 91 G HN 0.304 nan 8.290 nan 0.000 0.584 92 P HA 0.079 nan 4.420 nan 0.000 0.266 92 P C -0.167 177.026 177.300 -0.179 0.000 1.215 92 P CA -0.106 62.828 63.100 -0.277 0.000 0.763 92 P CB 0.535 32.094 31.700 -0.235 0.000 0.806 93 N N 0.485 119.113 118.700 -0.120 0.000 2.782 93 N HA -0.125 4.728 4.740 0.190 0.000 0.251 93 N C -0.303 175.196 175.510 -0.018 0.000 1.101 93 N CA 0.932 53.941 53.050 -0.069 0.000 0.764 93 N CB -1.407 37.031 38.487 -0.081 0.000 1.122 93 N HN 0.407 nan 8.380 nan 0.000 0.561 94 I N 1.005 121.558 120.570 -0.028 0.000 2.353 94 I HA 0.270 4.553 4.170 0.190 0.000 0.293 94 I C 1.273 177.402 176.117 0.020 0.000 0.992 94 I CA -1.241 60.082 61.300 0.038 0.000 1.268 94 I CB 0.645 38.589 38.000 -0.094 0.000 1.387 94 I HN -0.002 nan 8.210 nan 0.000 0.478 95 I N 5.819 126.451 120.570 0.103 0.000 2.826 95 I HA -0.092 4.192 4.170 0.190 0.000 0.295 95 I C 0.536 176.707 176.117 0.090 0.000 1.213 95 I CA 1.044 62.391 61.300 0.078 0.000 1.436 95 I CB 0.381 38.404 38.000 0.038 0.000 1.348 95 I HN 0.551 nan 8.210 nan 0.000 0.570 96 T N 8.878 123.502 114.554 0.116 0.000 2.728 96 T HA 0.275 4.739 4.350 0.190 0.000 0.296 96 T C -0.275 174.529 174.700 0.174 0.000 0.940 96 T CA -0.414 61.741 62.100 0.091 0.000 1.013 96 T CB 0.303 69.198 68.868 0.046 0.000 0.912 96 T HN 0.437 nan 8.240 nan 0.000 0.484 97 L N 4.176 125.452 121.223 0.089 0.000 2.456 97 L HA 0.455 4.909 4.340 0.190 0.000 0.277 97 L C 1.076 177.882 176.870 -0.107 0.000 1.124 97 L CA 0.233 55.018 54.840 -0.091 0.000 0.880 97 L CB -0.016 41.958 42.059 -0.140 0.000 1.192 97 L HN 0.747 nan 8.230 nan 0.000 0.463 98 A N 3.415 126.152 122.820 -0.139 0.000 2.044 98 A HA 0.221 4.654 4.320 0.190 0.000 0.213 98 A C 0.478 178.021 177.584 -0.069 0.000 1.169 98 A CA 0.512 52.511 52.037 -0.063 0.000 0.724 98 A CB -0.104 18.889 19.000 -0.011 0.000 0.840 98 A HN 0.714 nan 8.150 nan 0.000 0.463 99 D N -2.204 118.101 120.400 -0.158 0.000 2.694 99 D HA 0.485 5.238 4.640 0.190 0.000 0.260 99 D C -1.887 174.305 176.300 -0.180 0.000 1.250 99 D CA -0.285 53.653 54.000 -0.105 0.000 0.763 99 D CB 1.174 41.980 40.800 0.011 0.000 1.311 99 D HN 0.033 nan 8.370 nan 0.000 0.420 100 I N 1.555 122.070 120.570 -0.093 0.000 2.500 100 I HA 0.419 4.702 4.170 0.190 0.000 0.286 100 I C -0.186 176.025 176.117 0.156 0.000 1.063 100 I CA -0.986 60.267 61.300 -0.079 0.000 1.062 100 I CB 1.821 39.676 38.000 -0.241 0.000 1.223 100 I HN 0.193 nan 8.210 nan 0.000 0.435 101 V N 2.171 122.226 119.914 0.235 0.000 2.960 101 V HA 0.611 4.845 4.120 0.190 0.000 0.315 101 V C -0.471 175.834 176.094 0.352 0.000 1.087 101 V CA -1.084 61.430 62.300 0.356 0.000 0.982 101 V CB 2.050 34.008 31.823 0.224 0.000 1.039 101 V HN 0.603 nan 8.190 nan 0.000 0.437 102 K N 2.011 122.481 120.400 0.116 0.000 2.285 102 K HA 0.348 4.782 4.320 0.190 0.000 0.286 102 K C -0.519 176.057 176.600 -0.041 0.000 1.072 102 K CA -0.009 56.203 56.287 -0.125 0.000 0.913 102 K CB 0.519 32.744 32.500 -0.458 0.000 1.067 102 K HN 0.949 nan 8.250 nan 0.000 0.479 103 D N 4.485 124.881 120.400 -0.006 0.000 2.383 103 D HA 0.022 4.776 4.640 0.190 0.000 0.252 103 D C -1.372 174.905 176.300 -0.039 0.000 1.166 103 D CA -1.707 52.283 54.000 -0.016 0.000 0.879 103 D CB 1.040 41.836 40.800 -0.006 0.000 1.164 103 D HN 0.253 nan 8.370 nan 0.000 0.462 104 P HA -0.132 nan 4.420 nan 0.000 0.221 104 P C 1.165 178.443 177.300 -0.035 0.000 1.150 104 P CA 0.519 63.592 63.100 -0.045 0.000 0.800 104 P CB 0.350 32.027 31.700 -0.039 0.000 0.787 105 V N 1.149 121.045 119.914 -0.030 0.000 2.300 105 V HA -0.128 4.106 4.120 0.190 0.000 0.241 105 V C 2.913 179.004 176.094 -0.004 0.000 1.034 105 V CA 2.366 64.656 62.300 -0.017 0.000 1.021 105 V CB -1.498 30.315 31.823 -0.017 0.000 0.662 105 V HN 0.250 nan 8.190 nan 0.000 0.458 106 S N -0.116 115.587 115.700 0.004 0.000 2.453 106 S HA -0.152 4.432 4.470 0.190 0.000 0.231 106 S C 1.276 175.885 174.600 0.014 0.000 1.005 106 S CA 0.851 59.066 58.200 0.024 0.000 0.949 106 S CB -0.318 62.911 63.200 0.048 0.000 0.774 106 S HN 0.559 nan 8.310 nan 0.000 0.510 107 R N 0.914 121.410 120.500 -0.008 0.000 3.878 107 R HA -0.123 4.330 4.340 0.190 0.000 0.330 107 R C -0.097 176.193 176.300 -0.017 0.000 1.186 107 R CA 1.056 57.139 56.100 -0.029 0.000 0.885 107 R CB -2.894 27.392 30.300 -0.024 0.000 1.377 107 R HN 0.809 nan 8.270 nan 0.000 0.523 108 T N -3.219 111.346 114.554 0.017 0.000 2.930 108 T HA 0.688 5.151 4.350 0.190 0.000 0.290 108 T C -2.852 171.917 174.700 0.116 0.000 1.052 108 T CA -2.341 59.801 62.100 0.071 0.000 1.017 108 T CB 2.904 71.830 68.868 0.096 0.000 1.137 108 T HN -0.261 nan 8.240 nan 0.000 0.511 109 P HA 0.461 nan 4.420 nan 0.000 0.271 109 P C -1.238 176.186 177.300 0.206 0.000 1.216 109 P CA -0.305 63.008 63.100 0.355 0.000 0.776 109 P CB 0.410 32.337 31.700 0.378 0.000 0.881 110 A N 4.007 126.935 122.820 0.180 0.000 2.319 110 A HA 0.580 5.014 4.320 0.190 0.000 0.310 110 A C -0.647 176.930 177.584 -0.011 0.000 1.152 110 A CA -0.736 51.351 52.037 0.084 0.000 0.783 110 A CB 0.390 19.419 19.000 0.048 0.000 1.184 110 A HN 0.450 nan 8.150 nan 0.000 0.474 111 L N 2.655 123.839 121.223 -0.065 0.000 2.292 111 L HA 0.512 4.966 4.340 0.190 0.000 0.284 111 L C -0.585 175.991 176.870 -0.490 0.000 1.065 111 L CA -0.837 53.811 54.840 -0.321 0.000 0.806 111 L CB 1.473 43.306 42.059 -0.376 0.000 1.175 111 L HN 0.390 nan 8.230 nan 0.000 0.431 112 V N 3.664 123.204 119.914 -0.622 0.000 2.357 112 V HA 0.423 4.657 4.120 0.190 0.000 0.284 112 V C -0.351 175.406 176.094 -0.562 0.000 1.018 112 V CA -0.336 61.647 62.300 -0.530 0.000 0.841 112 V CB 1.022 32.476 31.823 -0.615 0.000 0.991 112 V HN 0.381 nan 8.190 nan 0.000 0.437 113 F N 2.049 121.976 119.950 -0.038 0.000 2.507 113 F HA 0.499 5.140 4.527 0.190 0.000 0.327 113 F C 0.825 176.643 175.800 0.029 0.000 1.068 113 F CA -1.202 56.799 58.000 0.001 0.000 0.965 113 F CB 1.147 40.160 39.000 0.022 0.000 1.192 113 F HN 0.642 nan 8.300 nan 0.000 0.476 114 E N 0.825 121.163 120.200 0.230 0.000 2.508 114 E HA -0.112 4.352 4.350 0.190 0.000 0.266 114 E C -0.501 176.218 176.600 0.200 0.000 1.010 114 E CA -0.159 56.345 56.400 0.173 0.000 0.955 114 E CB 0.505 30.274 29.700 0.115 0.000 0.946 114 E HN 0.657 nan 8.360 nan 0.000 0.454 115 H N 1.991 121.108 119.070 0.079 0.000 2.610 115 H HA 0.193 4.863 4.556 0.191 0.000 0.336 115 H C -0.947 174.402 175.328 0.036 0.000 1.087 115 H CA -0.698 55.388 56.048 0.062 0.000 1.405 115 H CB 0.985 30.783 29.762 0.060 0.000 1.460 115 H HN 0.311 nan 8.280 nan 0.000 0.538 116 V N 6.233 125.884 119.914 -0.438 0.000 2.250 116 V HA -0.008 4.225 4.120 0.190 0.000 0.268 116 V C 0.285 176.074 176.094 -0.508 0.000 1.043 116 V CA -0.795 61.297 62.300 -0.347 0.000 0.814 116 V CB 0.151 31.857 31.823 -0.195 0.000 1.072 116 V HN 0.721 nan 8.190 nan 0.000 0.451 117 N N 3.276 121.693 118.700 -0.470 0.000 2.434 117 N HA 0.037 4.891 4.740 0.190 0.000 0.268 117 N C 0.547 176.025 175.510 -0.053 0.000 1.256 117 N CA 0.444 53.362 53.050 -0.220 0.000 0.914 117 N CB 0.314 38.842 38.487 0.069 0.000 1.088 117 N HN 0.644 nan 8.380 nan 0.000 0.478 118 N N 1.350 120.035 118.700 -0.026 0.000 2.194 118 N HA 0.139 4.993 4.740 0.190 0.000 0.231 118 N C -1.434 174.047 175.510 -0.049 0.000 1.247 118 N CA -0.244 52.782 53.050 -0.041 0.000 0.884 118 N CB 1.213 39.745 38.487 0.074 0.000 1.146 118 N HN 0.350 nan 8.380 nan 0.000 0.516 119 T N 0.333 114.850 114.554 -0.062 0.000 2.879 119 T HA 0.282 4.746 4.350 0.190 0.000 0.290 119 T C -1.089 173.572 174.700 -0.064 0.000 0.993 119 T CA -0.927 61.151 62.100 -0.037 0.000 0.975 119 T CB 1.671 70.540 68.868 0.001 0.000 0.981 119 T HN 0.145 nan 8.240 nan 0.000 0.439 120 D N 0.796 121.158 120.400 -0.064 0.000 2.175 120 D HA 0.659 5.413 4.640 0.190 0.000 0.248 120 D C 0.436 176.752 176.300 0.026 0.000 1.047 120 D CA -0.726 53.270 54.000 -0.006 0.000 0.883 120 D CB 1.179 41.918 40.800 -0.101 0.000 1.180 120 D HN 0.516 nan 8.370 nan 0.000 0.438 121 F N 1.047 120.900 119.950 -0.161 0.000 2.360 121 F HA -0.266 4.374 4.527 0.188 0.000 0.703 121 F C 1.081 176.731 175.800 -0.250 0.000 0.488 121 F CA 1.224 59.089 58.000 -0.226 0.000 1.270 121 F CB -1.017 37.800 39.000 -0.307 0.000 2.052 121 F HN 0.464 nan 8.300 nan 0.000 0.268 122 K N 0.676 120.934 120.400 -0.237 0.000 2.362 122 K HA -0.087 4.347 4.320 0.190 0.000 0.200 122 K C 1.433 178.021 176.600 -0.020 0.000 1.046 122 K CA 1.761 57.851 56.287 -0.329 0.000 0.952 122 K CB -0.132 32.283 32.500 -0.142 0.000 0.753 122 K HN 0.692 nan 8.250 nan 0.000 0.466 123 Q N -0.525 119.252 119.800 -0.037 0.000 2.376 123 Q HA 0.048 4.502 4.340 0.190 0.000 0.206 123 Q C 1.657 177.635 176.000 -0.036 0.000 0.921 123 Q CA 0.481 56.280 55.803 -0.007 0.000 0.911 123 Q CB 0.438 29.174 28.738 -0.003 0.000 1.032 123 Q HN 0.260 nan 8.270 nan 0.000 0.510 124 L N -0.746 120.409 121.223 -0.114 0.000 2.577 124 L HA 0.063 4.516 4.340 0.190 0.000 0.225 124 L C 1.924 178.675 176.870 -0.200 0.000 1.053 124 L CA 0.078 54.813 54.840 -0.176 0.000 0.866 124 L CB 0.217 42.111 42.059 -0.276 0.000 1.132 124 L HN 0.305 nan 8.230 nan 0.000 0.486 125 Y N -1.370 118.563 120.300 -0.611 0.000 2.574 125 Y HA -0.091 4.571 4.550 0.186 0.000 0.294 125 Y C 1.797 177.496 175.900 -0.335 0.000 1.142 125 Y CA 0.223 57.914 58.100 -0.681 0.000 1.314 125 Y CB -0.140 37.528 38.460 -1.320 0.000 0.991 125 Y HN 0.155 nan 8.280 nan 0.000 0.555 126 Q N 1.246 120.825 119.800 -0.369 0.000 2.360 126 Q HA 0.042 4.496 4.340 0.190 0.000 0.202 126 Q C 1.142 177.046 176.000 -0.159 0.000 0.915 126 Q CA 1.123 56.714 55.803 -0.354 0.000 0.943 126 Q CB 0.483 29.062 28.738 -0.264 0.000 1.064 126 Q HN 0.759 nan 8.270 nan 0.000 0.511 127 T N -4.259 110.227 114.554 -0.113 0.000 3.058 127 T HA 0.318 4.781 4.350 0.190 0.000 0.278 127 T C 0.679 175.381 174.700 0.004 0.000 0.974 127 T CA -0.275 61.803 62.100 -0.036 0.000 0.893 127 T CB 0.093 68.950 68.868 -0.019 0.000 1.138 127 T HN -0.049 nan 8.240 nan 0.000 0.529 128 L N 3.563 124.775 121.223 -0.018 0.000 2.467 128 L HA 0.361 4.815 4.340 0.190 0.000 0.270 128 L C 1.364 178.288 176.870 0.089 0.000 1.205 128 L CA -0.509 54.366 54.840 0.058 0.000 0.828 128 L CB 0.499 42.604 42.059 0.077 0.000 1.101 128 L HN 0.353 nan 8.230 nan 0.000 0.479 129 T N -2.657 111.978 114.554 0.136 0.000 2.766 129 T HA -0.003 4.461 4.350 0.190 0.000 0.295 129 T C 0.795 175.553 174.700 0.097 0.000 1.024 129 T CA -0.435 61.747 62.100 0.137 0.000 1.018 129 T CB 1.029 69.986 68.868 0.148 0.000 1.002 129 T HN 0.702 nan 8.240 nan 0.000 0.532 130 D N -0.371 120.072 120.400 0.072 0.000 2.116 130 D HA -0.233 4.521 4.640 0.190 0.000 0.193 130 D C 1.628 177.947 176.300 0.032 0.000 0.998 130 D CA 1.742 55.754 54.000 0.021 0.000 0.836 130 D CB -0.551 40.258 40.800 0.016 0.000 0.951 130 D HN 0.713 nan 8.370 nan 0.000 0.449 131 Y N 0.803 121.087 120.300 -0.026 0.000 2.181 131 Y HA -0.171 4.498 4.550 0.199 0.000 0.288 131 Y C 1.857 177.757 175.900 0.000 0.000 1.146 131 Y CA 2.120 60.193 58.100 -0.044 0.000 1.164 131 Y CB -0.307 38.121 38.460 -0.055 0.000 0.982 131 Y HN -0.044 nan 8.280 nan 0.000 0.515 132 D N 0.036 120.504 120.400 0.113 0.000 2.144 132 D HA -0.161 4.593 4.640 0.190 0.000 0.200 132 D C 2.263 178.671 176.300 0.180 0.000 0.978 132 D CA 1.506 55.567 54.000 0.102 0.000 0.833 132 D CB -0.281 40.674 40.800 0.257 0.000 0.961 132 D HN 0.452 nan 8.370 nan 0.000 0.470 133 I N 0.806 121.467 120.570 0.151 0.000 2.163 133 I HA -0.289 3.995 4.170 0.190 0.000 0.243 133 I C 2.430 178.654 176.117 0.178 0.000 1.085 133 I CA 1.178 62.593 61.300 0.191 0.000 1.347 133 I CB -0.183 37.882 38.000 0.108 0.000 1.044 133 I HN -0.041 nan 8.210 nan 0.000 0.408 134 R N 0.134 120.602 120.500 -0.052 0.000 2.073 134 R HA -0.202 4.251 4.340 0.190 0.000 0.234 134 R C 2.388 178.716 176.300 0.046 0.000 1.134 134 R CA 1.807 57.784 56.100 -0.205 0.000 0.952 134 R CB -0.784 29.106 30.300 -0.682 0.000 0.850 134 R HN 0.272 nan 8.270 nan 0.000 0.433 135 F N 0.764 120.526 119.950 -0.312 0.000 2.069 135 F HA -0.256 4.396 4.527 0.208 0.000 0.298 135 F C 1.833 177.570 175.800 -0.104 0.000 1.113 135 F CA 1.508 59.307 58.000 -0.335 0.000 1.214 135 F CB -0.233 38.424 39.000 -0.573 0.000 0.978 135 F HN -0.090 nan 8.300 nan 0.000 0.474 136 Y N -0.582 119.878 120.300 0.266 0.000 2.373 136 Y HA -0.160 4.503 4.550 0.189 0.000 0.293 136 Y C 2.419 178.383 175.900 0.107 0.000 1.129 136 Y CA 0.847 59.062 58.100 0.193 0.000 1.226 136 Y CB -0.673 37.990 38.460 0.339 0.000 1.000 136 Y HN 0.074 nan 8.280 nan 0.000 0.549 137 M N -1.718 118.091 119.600 0.348 0.000 2.159 137 M HA -0.268 4.326 4.480 0.190 0.000 0.263 137 M C 1.963 178.348 176.300 0.142 0.000 1.063 137 M CA 1.605 57.112 55.300 0.345 0.000 1.110 137 M CB -1.248 31.728 32.600 0.627 0.000 1.374 137 M HN 0.371 nan 8.290 nan 0.000 0.411 138 Y N 1.610 121.822 120.300 -0.148 0.000 2.200 138 Y HA -0.191 4.341 4.550 -0.031 0.000 0.290 138 Y C 2.288 177.958 175.900 -0.384 0.000 1.137 138 Y CA 1.551 59.314 58.100 -0.561 0.000 1.163 138 Y CB 0.010 38.074 38.460 -0.660 0.000 0.988 138 Y HN 0.224 nan 8.280 nan 0.000 0.518 139 E N 0.289 120.363 120.200 -0.210 0.000 2.077 139 E HA -0.201 4.263 4.350 0.190 0.000 0.193 139 E C 2.303 178.791 176.600 -0.186 0.000 0.989 139 E CA 1.622 57.896 56.400 -0.210 0.000 0.800 139 E CB -0.442 29.178 29.700 -0.134 0.000 0.746 139 E HN 0.592 nan 8.360 nan 0.000 0.452 140 I N 0.882 121.369 120.570 -0.139 0.000 2.286 140 I HA -0.252 4.031 4.170 0.190 0.000 0.248 140 I C 2.479 178.480 176.117 -0.193 0.000 1.115 140 I CA 0.756 61.958 61.300 -0.164 0.000 1.392 140 I CB -0.272 37.641 38.000 -0.145 0.000 1.065 140 I HN 0.029 nan 8.210 nan 0.000 0.418 141 L N 0.512 121.594 121.223 -0.236 0.000 2.083 141 L HA -0.227 4.227 4.340 0.190 0.000 0.209 141 L C 2.557 179.241 176.870 -0.310 0.000 1.083 141 L CA 1.470 56.144 54.840 -0.277 0.000 0.752 141 L CB -0.486 41.334 42.059 -0.399 0.000 0.899 141 L HN 0.204 nan 8.230 nan 0.000 0.433 142 K N -0.166 120.013 120.400 -0.367 0.000 2.057 142 K HA -0.159 4.275 4.320 0.190 0.000 0.207 142 K C 2.226 178.735 176.600 -0.151 0.000 1.049 142 K CA 1.388 57.506 56.287 -0.283 0.000 0.931 142 K CB -0.238 32.095 32.500 -0.279 0.000 0.714 142 K HN 0.295 nan 8.250 nan 0.000 0.440 143 A N 1.226 123.968 122.820 -0.131 0.000 1.898 143 A HA -0.113 4.321 4.320 0.190 0.000 0.216 143 A C 2.097 179.659 177.584 -0.037 0.000 1.181 143 A CA 1.211 53.228 52.037 -0.033 0.000 0.620 143 A CB -0.515 18.471 19.000 -0.023 0.000 0.819 143 A HN 0.143 nan 8.150 nan 0.000 0.442 144 L N -0.927 120.192 121.223 -0.173 0.000 2.072 144 L HA -0.135 4.318 4.340 0.190 0.000 0.205 144 L C 2.400 178.972 176.870 -0.497 0.000 1.079 144 L CA 1.608 56.222 54.840 -0.377 0.000 0.752 144 L CB -0.532 41.319 42.059 -0.346 0.000 0.906 144 L HN 0.418 nan 8.230 nan 0.000 0.436 145 D N -0.661 119.596 120.400 -0.238 0.000 2.123 145 D HA -0.282 4.472 4.640 0.190 0.000 0.196 145 D C 2.053 178.262 176.300 -0.152 0.000 0.992 145 D CA 1.248 55.175 54.000 -0.123 0.000 0.833 145 D CB -0.053 40.725 40.800 -0.037 0.000 0.954 145 D HN 0.251 nan 8.370 nan 0.000 0.455 146 Y N 0.955 121.131 120.300 -0.208 0.000 2.097 146 Y HA -0.297 4.361 4.550 0.181 0.000 0.282 146 Y C 2.698 178.476 175.900 -0.205 0.000 1.152 146 Y CA 2.146 60.133 58.100 -0.189 0.000 1.136 146 Y CB -0.901 37.471 38.460 -0.146 0.000 0.975 146 Y HN 0.379 nan 8.280 nan 0.000 0.498 147 C N -0.487 118.697 119.300 -0.194 0.000 2.429 147 C HA -0.168 4.406 4.460 0.190 0.000 0.277 147 C C 2.534 177.417 174.990 -0.178 0.000 1.262 147 C CA 1.299 60.207 59.018 -0.183 0.000 1.733 147 C CB -1.625 26.198 27.740 0.138 0.000 2.010 147 C HN 0.574 nan 8.230 nan 0.000 0.483 148 H N 2.440 121.328 119.070 -0.303 0.000 2.353 148 H HA -0.061 4.607 4.556 0.187 0.000 0.300 148 H C 2.724 177.399 175.328 -1.087 0.000 1.090 148 H CA 2.375 58.029 56.048 -0.656 0.000 1.327 148 H CB -0.839 28.574 29.762 -0.581 0.000 1.383 148 H HN 0.777 nan 8.280 nan 0.000 0.508 149 S N -0.013 114.999 115.700 -1.147 0.000 2.447 149 S HA -0.077 4.507 4.470 0.190 0.000 0.233 149 S C 1.693 175.837 174.600 -0.759 0.000 1.006 149 S CA 0.824 58.056 58.200 -1.613 0.000 0.957 149 S CB -0.108 62.488 63.200 -1.007 0.000 0.773 149 S HN 0.205 nan 8.310 nan 0.000 0.507 150 M N 0.877 120.148 119.600 -0.549 0.000 2.453 150 M HA 0.299 4.893 4.480 0.190 0.000 0.239 150 M C 1.364 177.690 176.300 0.043 0.000 1.151 150 M CA 0.611 55.751 55.300 -0.266 0.000 0.989 150 M CB -0.480 31.900 32.600 -0.367 0.000 1.548 150 M HN 0.602 nan 8.290 nan 0.000 0.479 151 G N 2.245 111.069 108.800 0.040 0.000 2.160 151 G HA2 -0.236 3.838 3.960 0.190 0.000 0.244 151 G HA3 -0.236 3.838 3.960 0.190 0.000 0.244 151 G C -0.097 175.042 174.900 0.398 0.000 1.022 151 G CA -0.083 45.229 45.100 0.352 0.000 0.741 151 G HN 0.498 nan 8.290 nan 0.000 0.508 152 I N 0.735 121.486 120.570 0.302 0.000 2.498 152 I HA 0.572 4.855 4.170 0.190 0.000 0.290 152 I C 0.605 176.963 176.117 0.403 0.000 1.032 152 I CA -1.170 60.228 61.300 0.164 0.000 1.073 152 I CB 1.775 39.727 38.000 -0.080 0.000 1.251 152 I HN 0.250 nan 8.210 nan 0.000 0.426 153 M N 3.896 123.665 119.600 0.282 0.000 2.336 153 M HA 0.416 5.010 4.480 0.190 0.000 0.342 153 M C 0.573 177.006 176.300 0.222 0.000 1.128 153 M CA -0.523 54.972 55.300 0.325 0.000 1.016 153 M CB 1.887 34.559 32.600 0.121 0.000 1.665 153 M HN 0.606 nan 8.290 nan 0.000 0.445 154 H N 3.753 122.903 119.070 0.133 0.000 2.333 154 H HA 0.075 4.746 4.556 0.192 0.000 0.302 154 H C 0.368 175.616 175.328 -0.134 0.000 1.075 154 H CA 2.232 58.208 56.048 -0.122 0.000 1.348 154 H CB 0.430 29.956 29.762 -0.393 0.000 1.393 154 H HN 0.919 nan 8.280 nan 0.000 0.509 155 R N -0.237 120.321 120.500 0.097 0.000 3.989 155 R HA -0.182 4.272 4.340 0.190 0.000 0.377 155 R C -0.592 175.729 176.300 0.034 0.000 1.158 155 R CA 1.086 57.204 56.100 0.030 0.000 1.035 155 R CB -1.769 28.525 30.300 -0.010 0.000 1.557 155 R HN 0.345 nan 8.270 nan 0.000 0.551 156 D N 0.065 120.580 120.400 0.191 0.000 3.118 156 D HA 0.152 4.906 4.640 0.190 0.000 0.352 156 D C -0.733 175.575 176.300 0.013 0.000 1.498 156 D CA -0.159 53.894 54.000 0.089 0.000 0.759 156 D CB 0.790 41.579 40.800 -0.019 0.000 1.251 156 D HN -0.013 nan 8.370 nan 0.000 0.504 157 V N 2.582 122.419 119.914 -0.128 0.000 2.479 157 V HA 0.321 4.554 4.120 0.190 0.000 0.281 157 V C 0.452 176.268 176.094 -0.463 0.000 1.031 157 V CA 0.490 62.548 62.300 -0.403 0.000 1.038 157 V CB 0.562 32.188 31.823 -0.329 0.000 0.981 157 V HN 0.330 nan 8.190 nan 0.000 0.478 158 K N 3.980 124.018 120.400 -0.603 0.000 2.642 158 K HA 0.448 4.882 4.320 0.190 0.000 0.290 158 K C -2.980 173.273 176.600 -0.578 0.000 1.006 158 K CA -1.508 54.207 56.287 -0.953 0.000 0.869 158 K CB 1.353 33.306 32.500 -0.911 0.000 1.499 158 K HN 0.071 nan 8.250 nan 0.000 0.403 159 P HA -0.193 nan 4.420 nan 0.000 0.216 159 P C 1.018 178.214 177.300 -0.173 0.000 1.150 159 P CA 1.526 64.500 63.100 -0.209 0.000 0.837 159 P CB -0.092 31.359 31.700 -0.414 0.000 0.786 160 H N -0.802 118.128 119.070 -0.233 0.000 2.456 160 H HA -0.020 4.650 4.556 0.190 0.000 0.296 160 H C 1.108 176.303 175.328 -0.222 0.000 1.079 160 H CA 1.351 57.293 56.048 -0.176 0.000 1.322 160 H CB -0.369 29.316 29.762 -0.128 0.000 1.388 160 H HN -0.029 nan 8.280 nan 0.000 0.538 161 N N 0.066 118.568 118.700 -0.331 0.000 2.322 161 N HA 0.055 4.909 4.740 0.190 0.000 0.194 161 N C -0.905 174.319 175.510 -0.477 0.000 1.126 161 N CA 0.174 52.991 53.050 -0.389 0.000 0.845 161 N CB 1.039 39.344 38.487 -0.303 0.000 0.976 161 N HN 0.065 nan 8.380 nan 0.000 0.475 162 V N 2.272 121.851 119.914 -0.558 0.000 2.313 162 V HA 0.335 4.569 4.120 0.190 0.000 0.278 162 V C -0.105 175.636 176.094 -0.588 0.000 1.017 162 V CA -0.460 61.428 62.300 -0.686 0.000 0.823 162 V CB 1.479 32.639 31.823 -1.104 0.000 1.010 162 V HN 0.062 nan 8.190 nan 0.000 0.443 163 M N 6.110 125.465 119.600 -0.408 0.000 2.113 163 M HA 0.547 5.140 4.480 0.190 0.000 0.352 163 M C -0.614 175.555 176.300 -0.218 0.000 1.170 163 M CA -0.080 55.051 55.300 -0.282 0.000 1.053 163 M CB 1.366 33.820 32.600 -0.244 0.000 1.601 163 M HN 0.403 nan 8.290 nan 0.000 0.459 164 I N 2.435 122.915 120.570 -0.150 0.000 2.418 164 I HA 0.175 4.458 4.170 0.190 0.000 0.287 164 I C -0.270 175.851 176.117 0.005 0.000 1.008 164 I CA -0.691 60.553 61.300 -0.095 0.000 1.104 164 I CB 2.005 39.888 38.000 -0.195 0.000 1.264 164 I HN 0.497 nan 8.210 nan 0.000 0.438 165 D N 4.981 125.427 120.400 0.077 0.000 2.468 165 D HA 0.056 4.810 4.640 0.190 0.000 0.218 165 D C 0.987 177.450 176.300 0.271 0.000 1.155 165 D CA 0.081 54.173 54.000 0.154 0.000 0.924 165 D CB 0.454 41.343 40.800 0.148 0.000 1.029 165 D HN 0.394 nan 8.370 nan 0.000 0.515 166 H N 2.914 122.063 119.070 0.131 0.000 2.491 166 H HA 0.017 4.685 4.556 0.187 0.000 0.290 166 H C 1.287 176.690 175.328 0.124 0.000 1.050 166 H CA 1.366 57.520 56.048 0.177 0.000 1.309 166 H CB 0.528 30.362 29.762 0.120 0.000 1.392 166 H HN 0.541 nan 8.280 nan 0.000 0.554 167 E N -0.964 119.279 120.200 0.072 0.000 2.046 167 E HA -0.124 4.339 4.350 0.190 0.000 0.190 167 E C 1.027 177.483 176.600 -0.241 0.000 0.982 167 E CA 0.953 57.270 56.400 -0.139 0.000 0.800 167 E CB 0.080 29.677 29.700 -0.171 0.000 0.756 167 E HN 0.700 nan 8.360 nan 0.000 0.449 168 H N -0.509 118.594 119.070 0.056 0.000 2.551 168 H HA 0.282 4.951 4.556 0.188 0.000 0.271 168 H C -0.312 175.081 175.328 0.109 0.000 0.984 168 H CA -0.020 56.066 56.048 0.062 0.000 1.164 168 H CB 0.333 30.134 29.762 0.066 0.000 1.437 168 H HN -0.017 nan 8.280 nan 0.000 0.550 169 R N 0.440 121.082 120.500 0.237 0.000 3.336 169 R HA -0.198 4.256 4.340 0.190 0.000 0.260 169 R C -0.403 176.187 176.300 0.482 0.000 1.032 169 R CA 0.446 56.754 56.100 0.346 0.000 0.693 169 R CB -1.431 28.896 30.300 0.044 0.000 1.134 169 R HN 0.347 nan 8.270 nan 0.000 0.433 170 K N 1.129 121.771 120.400 0.403 0.000 2.259 170 K HA 0.629 5.063 4.320 0.190 0.000 0.252 170 K C -0.976 175.762 176.600 0.229 0.000 0.936 170 K CA -0.764 55.690 56.287 0.277 0.000 0.810 170 K CB 1.336 33.938 32.500 0.170 0.000 1.143 170 K HN 0.170 nan 8.250 nan 0.000 0.427 171 L N 3.196 124.507 121.223 0.147 0.000 2.401 171 L HA 0.628 5.081 4.340 0.190 0.000 0.266 171 L C -1.437 175.406 176.870 -0.044 0.000 0.991 171 L CA -0.698 54.158 54.840 0.027 0.000 0.818 171 L CB 1.652 43.748 42.059 0.062 0.000 1.321 171 L HN 0.631 nan 8.230 nan 0.000 0.413 172 R N 4.007 124.441 120.500 -0.109 0.000 2.575 172 R HA 0.472 4.926 4.340 0.190 0.000 0.293 172 R C -1.486 174.725 176.300 -0.149 0.000 0.983 172 R CA -0.874 55.169 56.100 -0.095 0.000 0.887 172 R CB 2.044 32.297 30.300 -0.077 0.000 1.184 172 R HN 0.527 nan 8.270 nan 0.000 0.445 173 L N 5.163 126.340 121.223 -0.077 0.000 2.281 173 L HA 0.459 4.913 4.340 0.190 0.000 0.285 173 L C -0.003 176.873 176.870 0.010 0.000 1.074 173 L CA -0.110 54.649 54.840 -0.136 0.000 0.817 173 L CB 0.258 42.254 42.059 -0.105 0.000 1.168 173 L HN 0.664 nan 8.230 nan 0.000 0.434 174 I N 0.530 120.983 120.570 -0.195 0.000 3.237 174 I HA 0.615 4.899 4.170 0.190 0.000 0.308 174 I C -0.379 175.563 176.117 -0.292 0.000 1.093 174 I CA -0.921 60.282 61.300 -0.163 0.000 1.001 174 I CB 1.347 39.185 38.000 -0.270 0.000 1.245 174 I HN 0.550 nan 8.210 nan 0.000 0.485 175 D N 1.479 121.751 120.400 -0.214 0.000 3.082 175 D HA -0.210 4.543 4.640 0.190 0.000 0.234 175 D C -0.648 175.435 176.300 -0.362 0.000 1.159 175 D CA 0.726 54.614 54.000 -0.187 0.000 0.875 175 D CB -0.504 40.216 40.800 -0.133 0.000 0.946 175 D HN 0.680 nan 8.370 nan 0.000 0.411 176 W N 0.810 122.003 121.300 -0.178 0.000 3.434 176 W HA 0.366 5.136 4.660 0.182 0.000 0.297 176 W C 2.240 178.610 176.519 -0.249 0.000 1.295 176 W CA 0.165 57.343 57.345 -0.277 0.000 1.731 176 W CB 0.024 29.383 29.460 -0.168 0.000 1.070 176 W HN 0.440 nan 8.180 nan 0.000 0.726 177 G N 0.009 108.759 108.800 -0.083 0.000 2.471 177 G HA2 -0.158 3.915 3.960 0.190 0.000 0.219 177 G HA3 -0.158 3.915 3.960 0.190 0.000 0.219 177 G C 1.247 176.042 174.900 -0.175 0.000 1.125 177 G CA 0.522 45.562 45.100 -0.099 0.000 0.775 177 G HN 0.301 nan 8.290 nan 0.000 0.548 178 L N 0.270 121.362 121.223 -0.219 0.000 2.640 178 L HA 0.371 4.824 4.340 0.190 0.000 0.230 178 L C 1.595 178.360 176.870 -0.175 0.000 1.123 178 L CA -0.414 54.310 54.840 -0.192 0.000 0.900 178 L CB 0.133 42.091 42.059 -0.169 0.000 1.146 178 L HN 0.198 nan 8.230 nan 0.000 0.484 179 A N 0.671 123.369 122.820 -0.204 0.000 2.425 179 A HA 0.324 4.758 4.320 0.190 0.000 0.242 179 A C -0.128 177.387 177.584 -0.115 0.000 1.077 179 A CA 0.280 52.237 52.037 -0.133 0.000 0.781 179 A CB 0.643 19.661 19.000 0.030 0.000 1.020 179 A HN 0.207 nan 8.150 nan 0.000 0.494 180 E N -0.001 120.140 120.200 -0.097 0.000 2.408 180 E HA 0.606 5.070 4.350 0.190 0.000 0.275 180 E C -1.628 174.924 176.600 -0.081 0.000 0.935 180 E CA -0.665 55.711 56.400 -0.041 0.000 0.775 180 E CB 0.790 30.523 29.700 0.055 0.000 1.277 180 E HN 0.381 nan 8.360 nan 0.000 0.455 181 F N 2.193 122.231 119.950 0.147 0.000 2.443 181 F HA 0.227 4.869 4.527 0.191 0.000 0.353 181 F C -0.012 175.797 175.800 0.014 0.000 1.101 181 F CA -0.151 57.910 58.000 0.102 0.000 1.226 181 F CB 0.511 39.610 39.000 0.165 0.000 1.140 181 F HN 0.356 nan 8.300 nan 0.000 0.557 182 Y N 3.612 123.889 120.300 -0.039 0.000 2.404 182 Y HA 0.323 4.990 4.550 0.194 0.000 0.344 182 Y C -0.875 174.874 175.900 -0.250 0.000 0.995 182 Y CA -0.821 57.180 58.100 -0.165 0.000 1.201 182 Y CB -0.099 38.090 38.460 -0.451 0.000 1.151 182 Y HN 0.519 nan 8.280 nan 0.000 0.517 183 H N 7.060 125.758 119.070 -0.620 0.000 2.589 183 H HA 0.333 5.004 4.556 0.192 0.000 0.335 183 H C -2.446 172.350 175.328 -0.887 0.000 1.019 183 H CA -2.290 53.372 56.048 -0.643 0.000 1.213 183 H CB 1.143 30.655 29.762 -0.416 0.000 1.472 183 H HN 0.524 nan 8.280 nan 0.000 0.508 184 P HA -0.042 nan 4.420 nan 0.000 0.261 184 P C 1.008 178.196 177.300 -0.186 0.000 1.183 184 P CA 1.188 64.092 63.100 -0.327 0.000 0.761 184 P CB 0.698 32.361 31.700 -0.061 0.000 0.785 185 G N 1.936 110.677 108.800 -0.099 0.000 2.225 185 G HA2 -0.286 3.787 3.960 0.190 0.000 0.254 185 G HA3 -0.286 3.787 3.960 0.190 0.000 0.254 185 G C 0.252 175.047 174.900 -0.175 0.000 0.988 185 G CA 0.171 45.218 45.100 -0.088 0.000 0.625 185 G HN 0.695 nan 8.290 nan 0.000 0.527 186 Q N 1.114 120.756 119.800 -0.264 0.000 2.337 186 Q HA 0.425 4.879 4.340 0.190 0.000 0.270 186 Q C 0.036 175.697 176.000 -0.564 0.000 1.002 186 Q CA 0.103 55.634 55.803 -0.453 0.000 0.888 186 Q CB 0.265 28.640 28.738 -0.605 0.000 1.222 186 Q HN 0.559 nan 8.270 nan 0.000 0.400 187 E N 2.868 122.749 120.200 -0.533 0.000 2.259 187 E HA 0.172 4.635 4.350 0.190 0.000 0.281 187 E C -1.287 174.940 176.600 -0.622 0.000 1.027 187 E CA -0.171 55.954 56.400 -0.458 0.000 0.838 187 E CB 0.775 30.305 29.700 -0.283 0.000 1.066 187 E HN 0.457 nan 8.360 nan 0.000 0.401 188 Y N 1.053 121.167 120.300 -0.309 0.000 2.587 188 Y HA 0.180 4.845 4.550 0.192 0.000 0.337 188 Y C 0.494 176.361 175.900 -0.055 0.000 1.065 188 Y CA -1.209 56.742 58.100 -0.248 0.000 1.126 188 Y CB 0.962 39.077 38.460 -0.575 0.000 1.279 188 Y HN 0.430 nan 8.280 nan 0.000 0.489 189 N N 0.558 119.393 118.700 0.225 0.000 2.468 189 N HA 0.042 4.896 4.740 0.190 0.000 0.265 189 N C 0.559 176.243 175.510 0.290 0.000 1.199 189 N CA 0.026 53.194 53.050 0.197 0.000 0.928 189 N CB 1.202 39.779 38.487 0.150 0.000 1.059 189 N HN 0.585 nan 8.380 nan 0.000 0.467 190 V N 1.896 121.934 119.914 0.208 0.000 3.461 190 V HA 0.165 4.399 4.120 0.190 0.000 0.267 190 V C 0.830 176.958 176.094 0.057 0.000 1.186 190 V CA 0.729 63.119 62.300 0.150 0.000 1.154 190 V CB -0.521 31.363 31.823 0.103 0.000 0.802 190 V HN 0.510 nan 8.190 nan 0.000 0.474 191 R N 1.864 122.406 120.500 0.071 0.000 4.138 191 R HA 0.463 4.917 4.340 0.190 0.000 0.206 191 R C -0.345 175.981 176.300 0.044 0.000 1.667 191 R CA 0.185 56.312 56.100 0.044 0.000 1.481 191 R CB 0.312 30.644 30.300 0.053 0.000 1.388 191 R HN 0.650 nan 8.270 nan 0.000 0.776 192 V N -2.958 116.967 119.914 0.018 0.000 3.167 192 V HA 0.939 5.173 4.120 0.190 0.000 0.310 192 V C -0.066 176.023 176.094 -0.009 0.000 1.207 192 V CA -0.865 61.440 62.300 0.008 0.000 1.059 192 V CB 1.599 33.431 31.823 0.014 0.000 1.079 192 V HN 0.579 nan 8.190 nan 0.000 0.446 193 A N 0.322 123.143 122.820 0.002 0.000 3.277 193 A HA 0.078 4.512 4.320 0.190 0.000 0.654 193 A C 0.258 177.875 177.584 0.055 0.000 0.495 193 A CA 0.555 52.614 52.037 0.036 0.000 0.233 193 A CB -1.931 17.104 19.000 0.058 0.000 3.774 193 A HN 2.465 nan 8.150 nan 0.000 0.535 194 S N -0.181 115.586 115.700 0.110 0.000 2.586 194 S HA 0.430 5.013 4.470 0.190 0.000 0.274 194 S C 1.537 176.195 174.600 0.097 0.000 1.281 194 S CA 0.529 58.790 58.200 0.102 0.000 1.035 194 S CB 0.887 64.187 63.200 0.167 0.000 0.962 194 S HN 1.097 nan 8.310 nan 0.000 0.512 195 R N 2.547 122.998 120.500 -0.081 0.000 2.162 195 R HA -0.221 4.233 4.340 0.190 0.000 0.245 195 R C 1.033 177.313 176.300 -0.033 0.000 1.129 195 R CA 2.515 58.533 56.100 -0.138 0.000 0.940 195 R CB -0.715 29.400 30.300 -0.308 0.000 0.875 195 R HN 0.845 nan 8.270 nan 0.000 0.437 196 Y N -1.130 119.173 120.300 0.005 0.000 2.571 196 Y HA -0.062 4.601 4.550 0.188 0.000 0.294 196 Y C 1.381 177.044 175.900 -0.396 0.000 1.141 196 Y CA 0.567 58.530 58.100 -0.229 0.000 1.308 196 Y CB -0.083 38.090 38.460 -0.479 0.000 1.002 196 Y HN 0.090 nan 8.280 nan 0.000 0.551 197 F N -0.555 119.575 119.950 0.300 0.000 2.678 197 F HA 0.237 4.876 4.527 0.188 0.000 0.305 197 F C 0.748 176.725 175.800 0.295 0.000 1.090 197 F CA -0.798 57.376 58.000 0.290 0.000 1.272 197 F CB 0.017 39.118 39.000 0.169 0.000 1.060 197 F HN -0.343 nan 8.300 nan 0.000 0.576 198 K N 1.302 121.868 120.400 0.277 0.000 2.416 198 K HA 0.298 4.732 4.320 0.190 0.000 0.283 198 K C 0.813 177.374 176.600 -0.066 0.000 1.037 198 K CA -0.187 56.155 56.287 0.091 0.000 0.995 198 K CB 0.530 33.030 32.500 -0.000 0.000 0.938 198 K HN 0.203 nan 8.250 nan 0.000 0.475 199 G N 3.610 112.260 108.800 -0.251 0.000 2.544 199 G HA2 0.056 4.130 3.960 0.190 0.000 0.242 199 G HA3 0.056 4.130 3.960 0.190 0.000 0.242 199 G C -1.653 172.835 174.900 -0.686 0.000 1.247 199 G CA -1.299 43.319 45.100 -0.802 0.000 0.840 199 G HN 0.379 nan 8.290 nan 0.000 0.578 200 P HA -0.184 nan 4.420 nan 0.000 0.217 200 P C 1.882 179.107 177.300 -0.124 0.000 1.151 200 P CA 1.576 64.418 63.100 -0.429 0.000 0.849 200 P CB 0.169 31.645 31.700 -0.372 0.000 0.787 201 E N 0.505 120.652 120.200 -0.089 0.000 2.097 201 E HA -0.186 4.278 4.350 0.190 0.000 0.196 201 E C 1.979 178.575 176.600 -0.006 0.000 1.000 201 E CA 1.338 57.768 56.400 0.050 0.000 0.804 201 E CB -1.445 28.260 29.700 0.008 0.000 0.740 201 E HN 0.287 nan 8.360 nan 0.000 0.454 202 L N 0.342 121.481 121.223 -0.141 0.000 2.056 202 L HA -0.087 4.366 4.340 0.190 0.000 0.207 202 L C 2.853 179.693 176.870 -0.049 0.000 1.078 202 L CA 0.899 55.670 54.840 -0.114 0.000 0.749 202 L CB -0.520 41.429 42.059 -0.183 0.000 0.901 202 L HN 0.058 nan 8.230 nan 0.000 0.433 203 L N -0.068 121.109 121.223 -0.076 0.000 2.376 203 L HA -0.077 4.377 4.340 0.190 0.000 0.219 203 L C 1.983 178.873 176.870 0.034 0.000 1.133 203 L CA 0.468 55.288 54.840 -0.034 0.000 0.816 203 L CB -0.299 41.716 42.059 -0.073 0.000 0.933 203 L HN 0.265 nan 8.230 nan 0.000 0.449 204 V N -5.358 114.566 119.914 0.016 0.000 3.483 204 V HA 0.237 4.471 4.120 0.190 0.000 0.301 204 V C 0.401 176.550 176.094 0.091 0.000 1.389 204 V CA 0.069 62.389 62.300 0.035 0.000 1.101 204 V CB 0.060 31.852 31.823 -0.052 0.000 0.971 204 V HN 0.384 nan 8.190 nan 0.000 0.434 205 D N -0.227 120.231 120.400 0.097 0.000 2.873 205 D HA -0.255 4.498 4.640 0.190 0.000 0.228 205 D C -0.517 175.857 176.300 0.123 0.000 1.122 205 D CA 0.777 54.840 54.000 0.104 0.000 0.758 205 D CB -1.925 38.939 40.800 0.107 0.000 1.094 205 D HN 0.819 nan 8.370 nan 0.000 0.434 206 Y N 0.913 121.216 120.300 0.006 0.000 2.383 206 Y HA 0.369 5.032 4.550 0.189 0.000 0.344 206 Y C 1.483 177.434 175.900 0.085 0.000 0.986 206 Y CA 0.163 58.259 58.100 -0.007 0.000 1.175 206 Y CB 0.748 39.147 38.460 -0.103 0.000 1.152 206 Y HN 0.044 nan 8.280 nan 0.000 0.511 207 Q N 3.951 123.502 119.800 -0.415 0.000 2.398 207 Q HA 0.051 4.504 4.340 0.190 0.000 0.204 207 Q C 0.640 176.437 176.000 -0.339 0.000 0.932 207 Q CA 0.470 56.146 55.803 -0.212 0.000 0.916 207 Q CB 0.375 28.996 28.738 -0.194 0.000 1.024 207 Q HN 0.737 nan 8.270 nan 0.000 0.504 208 M N 1.954 121.168 119.600 -0.642 0.000 3.533 208 M HA 0.129 4.723 4.480 0.190 0.000 0.217 208 M C -0.965 175.323 176.300 -0.020 0.000 1.269 208 M CA -0.381 54.735 55.300 -0.307 0.000 1.435 208 M CB 0.068 32.512 32.600 -0.260 0.000 1.105 208 M HN 0.045 nan 8.290 nan 0.000 0.555 209 Y N -1.488 118.818 120.300 0.011 0.000 2.436 209 Y HA 0.774 5.436 4.550 0.188 0.000 0.336 209 Y C -0.209 175.649 175.900 -0.071 0.000 1.318 209 Y CA -1.024 57.014 58.100 -0.102 0.000 1.493 209 Y CB 0.342 38.711 38.460 -0.152 0.000 1.547 209 Y HN 0.434 nan 8.280 nan 0.000 0.549 210 D N -3.009 117.439 120.400 0.079 0.000 3.057 210 D HA 0.162 4.916 4.640 0.190 0.000 0.328 210 D C 0.269 176.378 176.300 -0.317 0.000 1.317 210 D CA -0.798 52.980 54.000 -0.371 0.000 0.973 210 D CB 0.025 40.381 40.800 -0.739 0.000 1.424 210 D HN 0.446 nan 8.370 nan 0.000 0.569 211 Y N 0.213 120.278 120.300 -0.390 0.000 2.228 211 Y HA -0.192 4.476 4.550 0.197 0.000 0.285 211 Y C 2.624 178.349 175.900 -0.291 0.000 1.178 211 Y CA 1.492 59.266 58.100 -0.543 0.000 1.202 211 Y CB -0.611 37.260 38.460 -0.982 0.000 0.974 211 Y HN 0.395 nan 8.280 nan 0.000 0.527 212 S N 0.144 115.853 115.700 0.016 0.000 2.469 212 S HA -0.197 4.387 4.470 0.190 0.000 0.238 212 S C 1.868 176.547 174.600 0.132 0.000 0.998 212 S CA 1.037 59.302 58.200 0.108 0.000 0.957 212 S CB -0.778 62.517 63.200 0.158 0.000 0.764 212 S HN 0.445 nan 8.310 nan 0.000 0.514 213 L N 2.619 123.887 121.223 0.075 0.000 2.043 213 L HA -0.140 4.314 4.340 0.190 0.000 0.212 213 L C 1.622 178.573 176.870 0.134 0.000 1.075 213 L CA 2.155 57.019 54.840 0.040 0.000 0.752 213 L CB -0.885 41.099 42.059 -0.124 0.000 0.891 213 L HN 0.107 nan 8.230 nan 0.000 0.432 214 D N -0.906 119.586 120.400 0.154 0.000 2.218 214 D HA -0.162 4.591 4.640 0.190 0.000 0.204 214 D C 2.148 178.542 176.300 0.156 0.000 0.976 214 D CA 1.191 55.294 54.000 0.172 0.000 0.853 214 D CB -0.082 40.888 40.800 0.282 0.000 0.939 214 D HN 0.361 nan 8.370 nan 0.000 0.481 215 M N -0.826 118.883 119.600 0.182 0.000 2.288 215 M HA -0.077 4.517 4.480 0.190 0.000 0.266 215 M C 2.104 178.457 176.300 0.090 0.000 1.072 215 M CA 0.550 55.924 55.300 0.123 0.000 1.132 215 M CB -1.051 31.629 32.600 0.134 0.000 1.386 215 M HN 0.283 nan 8.290 nan 0.000 0.432 216 W N 1.581 122.887 121.300 0.009 0.000 2.354 216 W HA -0.182 4.593 4.660 0.191 0.000 0.315 216 W C 1.994 178.549 176.519 0.059 0.000 1.206 216 W CA 1.903 59.252 57.345 0.007 0.000 1.290 216 W CB -0.457 29.002 29.460 -0.002 0.000 1.152 216 W HN 0.205 nan 8.180 nan 0.000 0.489 217 S N 1.379 117.245 115.700 0.278 0.000 2.370 217 S HA -0.252 4.332 4.470 0.190 0.000 0.226 217 S C 1.730 176.394 174.600 0.105 0.000 1.033 217 S CA 1.666 60.027 58.200 0.268 0.000 1.011 217 S CB -0.907 62.419 63.200 0.210 0.000 0.852 217 S HN 0.275 nan 8.310 nan 0.000 0.457 218 L N 2.016 123.237 121.223 -0.003 0.000 2.046 218 L HA 0.013 4.467 4.340 0.190 0.000 0.208 218 L C 2.295 179.068 176.870 -0.161 0.000 1.077 218 L CA 1.936 56.736 54.840 -0.065 0.000 0.747 218 L CB -1.261 40.764 42.059 -0.057 0.000 0.896 218 L HN 0.313 nan 8.230 nan 0.000 0.432 219 G N -1.356 107.268 108.800 -0.294 0.000 2.440 219 G HA2 -0.280 3.793 3.960 0.190 0.000 0.218 219 G HA3 -0.280 3.793 3.960 0.190 0.000 0.218 219 G C 1.597 176.216 174.900 -0.467 0.000 1.154 219 G CA 1.016 45.816 45.100 -0.500 0.000 0.767 219 G HN 0.540 nan 8.290 nan 0.000 0.552 220 C N 0.569 119.669 119.300 -0.333 0.000 2.429 220 C HA -0.011 4.563 4.460 0.190 0.000 0.277 220 C C 3.024 178.019 174.990 0.007 0.000 1.262 220 C CA 1.118 60.041 59.018 -0.158 0.000 1.733 220 C CB -0.889 26.878 27.740 0.045 0.000 2.010 220 C HN 0.470 nan 8.230 nan 0.000 0.483 221 M N -0.093 119.610 119.600 0.172 0.000 2.086 221 M HA -0.166 4.428 4.480 0.190 0.000 0.261 221 M C 2.255 178.573 176.300 0.030 0.000 1.067 221 M CA 1.629 57.073 55.300 0.240 0.000 1.116 221 M CB -0.687 32.029 32.600 0.192 0.000 1.348 221 M HN 0.337 nan 8.290 nan 0.000 0.407 222 L N 0.864 121.993 121.223 -0.156 0.000 2.017 222 L HA -0.096 4.358 4.340 0.190 0.000 0.208 222 L C 2.590 179.160 176.870 -0.501 0.000 1.073 222 L CA 2.162 56.824 54.840 -0.297 0.000 0.745 222 L CB -0.898 40.898 42.059 -0.438 0.000 0.894 222 L HN 0.213 nan 8.230 nan 0.000 0.432 223 A N -0.837 121.596 122.820 -0.644 0.000 1.908 223 A HA -0.242 4.191 4.320 0.190 0.000 0.218 223 A C 2.505 179.756 177.584 -0.556 0.000 1.181 223 A CA 2.250 53.742 52.037 -0.909 0.000 0.627 223 A CB -1.214 16.945 19.000 -1.403 0.000 0.818 223 A HN 0.682 nan 8.150 nan 0.000 0.445 224 S N -0.519 115.003 115.700 -0.296 0.000 2.382 224 S HA -0.162 4.421 4.470 0.190 0.000 0.228 224 S C 2.034 176.463 174.600 -0.285 0.000 1.027 224 S CA 1.732 59.844 58.200 -0.146 0.000 0.991 224 S CB -0.550 62.656 63.200 0.010 0.000 0.823 224 S HN 0.517 nan 8.310 nan 0.000 0.469 225 M N 1.461 120.866 119.600 -0.325 0.000 2.098 225 M HA 0.127 4.721 4.480 0.190 0.000 0.262 225 M C 2.497 178.590 176.300 -0.345 0.000 1.072 225 M CA 1.667 56.749 55.300 -0.363 0.000 1.133 225 M CB -0.643 31.831 32.600 -0.210 0.000 1.344 225 M HN 0.523 nan 8.290 nan 0.000 0.414 226 I N -2.643 117.652 120.570 -0.459 0.000 2.439 226 I HA -0.146 4.138 4.170 0.190 0.000 0.251 226 I C 1.366 177.176 176.117 -0.511 0.000 1.139 226 I CA 1.449 62.415 61.300 -0.558 0.000 1.438 226 I CB -0.402 37.142 38.000 -0.760 0.000 1.085 226 I HN 0.040 nan 8.210 nan 0.000 0.427 227 F N 1.585 121.378 119.950 -0.262 0.000 2.776 227 F HA 0.364 5.008 4.527 0.195 0.000 0.300 227 F C 0.777 176.513 175.800 -0.107 0.000 1.116 227 F CA -0.577 57.315 58.000 -0.179 0.000 1.375 227 F CB -0.271 38.672 39.000 -0.094 0.000 1.109 227 F HN 0.004 nan 8.300 nan 0.000 0.585 228 R N 1.276 121.773 120.500 -0.005 0.000 3.264 228 R HA -0.231 4.222 4.340 0.190 0.000 0.251 228 R C -0.105 176.224 176.300 0.049 0.000 0.971 228 R CA 0.446 56.534 56.100 -0.020 0.000 0.658 228 R CB -1.775 28.553 30.300 0.047 0.000 1.095 228 R HN 0.378 nan 8.270 nan 0.000 0.443 229 K N 0.997 121.419 120.400 0.036 0.000 2.640 229 K HA 0.222 4.655 4.320 0.190 0.000 0.245 229 K C -0.971 175.604 176.600 -0.042 0.000 0.962 229 K CA -0.392 55.920 56.287 0.043 0.000 0.896 229 K CB 1.326 33.914 32.500 0.147 0.000 1.147 229 K HN 0.220 nan 8.250 nan 0.000 0.445 230 E N 6.363 126.503 120.200 -0.101 0.000 2.145 230 E HA 0.358 4.822 4.350 0.190 0.000 0.262 230 E C -2.208 174.201 176.600 -0.319 0.000 0.883 230 E CA -2.067 54.260 56.400 -0.122 0.000 0.748 230 E CB 1.103 30.782 29.700 -0.035 0.000 1.140 230 E HN 0.391 nan 8.360 nan 0.000 0.417 231 P HA 0.094 nan 4.420 nan 0.000 0.278 231 P C 0.114 177.214 177.300 -0.333 0.000 1.266 231 P CA -0.454 62.386 63.100 -0.433 0.000 0.807 231 P CB 0.699 31.884 31.700 -0.859 0.000 1.094 232 F N 0.052 119.757 119.950 -0.407 0.000 2.163 232 F HA 0.131 4.775 4.527 0.195 0.000 0.297 232 F C 0.564 176.061 175.800 -0.506 0.000 1.094 232 F CA 0.821 58.522 58.000 -0.498 0.000 1.290 232 F CB -0.155 38.442 39.000 -0.671 0.000 1.017 232 F HN -0.004 nan 8.300 nan 0.000 0.483 233 F N 0.467 120.294 119.950 -0.204 0.000 2.308 233 F HA 0.239 4.879 4.527 0.187 0.000 0.370 233 F C 0.075 175.799 175.800 -0.126 0.000 1.100 233 F CA -0.714 57.185 58.000 -0.169 0.000 1.108 233 F CB 0.007 39.024 39.000 0.029 0.000 1.293 233 F HN -0.039 nan 8.300 nan 0.000 0.478 234 H N 2.490 121.495 119.070 -0.109 0.000 2.432 234 H HA 0.411 5.081 4.556 0.190 0.000 0.226 234 H C 0.605 175.896 175.328 -0.061 0.000 1.634 234 H CA -0.608 55.288 56.048 -0.254 0.000 1.253 234 H CB 0.087 29.653 29.762 -0.326 0.000 1.584 234 H HN 0.802 nan 8.280 nan 0.000 0.545 235 G N 0.914 109.890 108.800 0.292 0.000 2.467 235 G HA2 -0.038 4.036 3.960 0.190 0.000 0.257 235 G HA3 -0.038 4.036 3.960 0.190 0.000 0.257 235 G C 0.496 175.490 174.900 0.156 0.000 1.227 235 G CA -0.449 44.770 45.100 0.198 0.000 0.835 235 G HN 0.740 nan 8.290 nan 0.000 0.556 236 H N 0.754 119.892 119.070 0.114 0.000 2.495 236 H HA 0.011 4.681 4.556 0.190 0.000 0.287 236 H C 0.246 175.626 175.328 0.087 0.000 1.033 236 H CA 1.509 57.608 56.048 0.084 0.000 1.307 236 H CB 0.566 30.353 29.762 0.042 0.000 1.401 236 H HN 0.779 nan 8.280 nan 0.000 0.555 237 D N -1.994 118.527 120.400 0.201 0.000 2.779 237 D HA 0.008 4.762 4.640 0.190 0.000 0.331 237 D C 0.350 176.670 176.300 0.032 0.000 1.331 237 D CA -0.723 53.338 54.000 0.102 0.000 0.866 237 D CB -0.065 40.815 40.800 0.133 0.000 1.409 237 D HN -0.321 nan 8.370 nan 0.000 0.486 238 N N -1.067 117.553 118.700 -0.134 0.000 2.381 238 N HA -0.061 4.793 4.740 0.190 0.000 0.182 238 N C 1.189 176.572 175.510 -0.212 0.000 1.025 238 N CA 1.084 53.989 53.050 -0.241 0.000 0.888 238 N CB -0.365 37.885 38.487 -0.395 0.000 0.965 238 N HN 0.434 nan 8.380 nan 0.000 0.438 239 Y N 0.391 120.756 120.300 0.107 0.000 2.201 239 Y HA -0.042 4.622 4.550 0.190 0.000 0.292 239 Y C 2.225 178.275 175.900 0.249 0.000 1.119 239 Y CA 0.740 58.919 58.100 0.131 0.000 1.127 239 Y CB -0.342 38.006 38.460 -0.186 0.000 1.019 239 Y HN -0.007 nan 8.280 nan 0.000 0.514 240 D N -0.036 120.545 120.400 0.301 0.000 2.218 240 D HA -0.199 4.554 4.640 0.190 0.000 0.204 240 D C 2.051 178.480 176.300 0.215 0.000 0.976 240 D CA 0.915 55.070 54.000 0.258 0.000 0.853 240 D CB -0.004 40.955 40.800 0.264 0.000 0.939 240 D HN 0.157 nan 8.370 nan 0.000 0.481 241 Q N -0.210 119.698 119.800 0.180 0.000 2.061 241 Q HA -0.138 4.316 4.340 0.190 0.000 0.204 241 Q C 1.962 178.011 176.000 0.081 0.000 0.984 241 Q CA 1.201 57.085 55.803 0.136 0.000 0.846 241 Q CB -0.590 28.208 28.738 0.100 0.000 0.902 241 Q HN 0.406 nan 8.270 nan 0.000 0.421 242 L N -0.744 120.545 121.223 0.110 0.000 2.093 242 L HA -0.088 4.366 4.340 0.190 0.000 0.208 242 L C 2.046 178.944 176.870 0.047 0.000 1.085 242 L CA 1.307 56.163 54.840 0.027 0.000 0.755 242 L CB -0.517 41.516 42.059 -0.043 0.000 0.904 242 L HN 0.155 nan 8.230 nan 0.000 0.435 243 V N -0.260 119.748 119.914 0.157 0.000 2.343 243 V HA -0.250 3.984 4.120 0.190 0.000 0.247 243 V C 2.763 178.885 176.094 0.046 0.000 1.051 243 V CA 1.545 63.926 62.300 0.136 0.000 1.036 243 V CB -0.820 31.124 31.823 0.201 0.000 0.654 243 V HN 0.412 nan 8.190 nan 0.000 0.451 244 R N -0.111 120.427 120.500 0.063 0.000 2.096 244 R HA -0.001 4.453 4.340 0.190 0.000 0.235 244 R C 2.121 178.449 176.300 0.045 0.000 1.127 244 R CA 1.401 57.539 56.100 0.063 0.000 0.968 244 R CB -0.872 29.506 30.300 0.130 0.000 0.861 244 R HN 0.482 nan 8.270 nan 0.000 0.440 245 I N 0.588 121.084 120.570 -0.124 0.000 2.179 245 I HA -0.231 4.053 4.170 0.190 0.000 0.242 245 I C 2.408 178.500 176.117 -0.041 0.000 1.088 245 I CA 1.421 62.506 61.300 -0.358 0.000 1.357 245 I CB -0.461 37.256 38.000 -0.473 0.000 1.051 245 I HN 0.074 nan 8.210 nan 0.000 0.409 246 A N 0.577 123.422 122.820 0.041 0.000 1.972 246 A HA -0.204 4.230 4.320 0.190 0.000 0.219 246 A C 2.221 179.829 177.584 0.040 0.000 1.169 246 A CA 1.451 53.569 52.037 0.135 0.000 0.635 246 A CB -0.453 18.623 19.000 0.127 0.000 0.810 246 A HN 0.338 nan 8.150 nan 0.000 0.446 247 K N -0.647 119.675 120.400 -0.128 0.000 2.442 247 K HA 0.025 4.459 4.320 0.190 0.000 0.198 247 K C 1.361 177.954 176.600 -0.011 0.000 1.042 247 K CA 1.037 57.170 56.287 -0.256 0.000 0.958 247 K CB 0.005 32.313 32.500 -0.320 0.000 0.766 247 K HN 0.402 nan 8.250 nan 0.000 0.474 248 V N 0.230 120.198 119.914 0.089 0.000 2.743 248 V HA -0.036 4.198 4.120 0.190 0.000 0.237 248 V C 1.736 177.847 176.094 0.029 0.000 1.113 248 V CA 0.647 63.029 62.300 0.136 0.000 1.141 248 V CB -0.020 31.978 31.823 0.291 0.000 0.873 248 V HN 0.169 nan 8.190 nan 0.000 0.486 249 L N 0.487 121.745 121.223 0.059 0.000 2.446 249 L HA 0.446 4.900 4.340 0.190 0.000 0.219 249 L C 1.091 178.068 176.870 0.178 0.000 1.116 249 L CA 0.885 55.744 54.840 0.032 0.000 0.844 249 L CB -0.542 41.395 42.059 -0.203 0.000 0.970 249 L HN 0.568 nan 8.230 nan 0.000 0.457 250 G N 0.110 109.034 108.800 0.207 0.000 2.692 250 G HA2 -0.232 3.842 3.960 0.190 0.000 0.686 250 G HA3 -0.232 3.842 3.960 0.190 0.000 0.686 250 G C 0.508 175.551 174.900 0.238 0.000 1.243 250 G CA -0.168 45.062 45.100 0.217 0.000 0.782 250 G HN 0.162 nan 8.290 nan 0.000 0.625 251 T N -2.027 112.638 114.554 0.185 0.000 3.014 251 T HA 0.115 4.579 4.350 0.190 0.000 0.263 251 T C 1.701 176.459 174.700 0.096 0.000 1.078 251 T CA 1.787 63.940 62.100 0.088 0.000 1.135 251 T CB -0.005 68.952 68.868 0.149 0.000 0.895 251 T HN 0.667 nan 8.240 nan 0.000 0.480 252 E N 1.499 121.787 120.200 0.146 0.000 2.051 252 E HA -0.157 4.307 4.350 0.190 0.000 0.192 252 E C 1.893 178.553 176.600 0.100 0.000 0.991 252 E CA 1.434 57.923 56.400 0.147 0.000 0.799 252 E CB -0.189 29.576 29.700 0.109 0.000 0.748 252 E HN 0.506 nan 8.360 nan 0.000 0.449 253 D N 0.723 121.185 120.400 0.103 0.000 2.178 253 D HA -0.128 4.626 4.640 0.190 0.000 0.202 253 D C 1.957 178.138 176.300 -0.200 0.000 0.974 253 D CA 0.442 54.507 54.000 0.108 0.000 0.841 253 D CB -0.177 40.815 40.800 0.319 0.000 0.953 253 D HN 0.066 nan 8.370 nan 0.000 0.478 254 L N -0.064 120.785 121.223 -0.624 0.000 2.017 254 L HA -0.187 4.267 4.340 0.190 0.000 0.208 254 L C 1.971 178.554 176.870 -0.478 0.000 1.073 254 L CA 1.667 55.872 54.840 -1.059 0.000 0.745 254 L CB -0.874 40.564 42.059 -1.035 0.000 0.894 254 L HN -0.026 nan 8.230 nan 0.000 0.432 255 Y N 0.158 120.341 120.300 -0.195 0.000 2.224 255 Y HA -0.205 4.459 4.550 0.190 0.000 0.289 255 Y C 2.472 178.329 175.900 -0.071 0.000 1.146 255 Y CA 1.512 59.544 58.100 -0.112 0.000 1.182 255 Y CB -0.738 37.678 38.460 -0.074 0.000 0.983 255 Y HN 0.276 nan 8.280 nan 0.000 0.524 256 D N -1.151 119.305 120.400 0.094 0.000 2.123 256 D HA -0.234 4.519 4.640 0.190 0.000 0.196 256 D C 1.952 178.303 176.300 0.086 0.000 0.992 256 D CA 1.381 55.426 54.000 0.074 0.000 0.833 256 D CB -0.678 40.168 40.800 0.077 0.000 0.954 256 D HN 0.346 nan 8.370 nan 0.000 0.455 257 Y N 1.964 122.224 120.300 -0.067 0.000 2.114 257 Y HA -0.168 4.497 4.550 0.192 0.000 0.284 257 Y C 2.220 178.142 175.900 0.037 0.000 1.143 257 Y CA 1.412 59.506 58.100 -0.011 0.000 1.135 257 Y CB -0.717 37.689 38.460 -0.090 0.000 0.980 257 Y HN 0.063 nan 8.280 nan 0.000 0.499 258 I N -1.901 118.556 120.570 -0.189 0.000 2.286 258 I HA -0.199 4.085 4.170 0.190 0.000 0.248 258 I C 1.637 177.694 176.117 -0.099 0.000 1.115 258 I CA 2.009 63.157 61.300 -0.252 0.000 1.392 258 I CB -0.621 37.269 38.000 -0.184 0.000 1.065 258 I HN 0.024 nan 8.210 nan 0.000 0.418 259 D N 1.791 122.171 120.400 -0.033 0.000 2.144 259 D HA -0.201 4.553 4.640 0.190 0.000 0.199 259 D C 2.109 178.362 176.300 -0.078 0.000 0.984 259 D CA 1.583 55.569 54.000 -0.024 0.000 0.834 259 D CB -0.254 40.549 40.800 0.004 0.000 0.955 259 D HN 0.513 nan 8.370 nan 0.000 0.465 260 K N -0.161 120.163 120.400 -0.127 0.000 2.063 260 K HA -0.175 4.259 4.320 0.190 0.000 0.208 260 K C 1.146 177.471 176.600 -0.458 0.000 1.048 260 K CA 1.175 57.282 56.287 -0.301 0.000 0.928 260 K CB -0.136 32.130 32.500 -0.391 0.000 0.713 260 K HN 0.187 nan 8.250 nan 0.000 0.442 261 Y N 0.729 120.922 120.300 -0.179 0.000 2.468 261 Y HA 0.199 4.862 4.550 0.188 0.000 0.268 261 Y C -0.162 175.693 175.900 -0.075 0.000 1.177 261 Y CA -0.381 57.614 58.100 -0.174 0.000 1.265 261 Y CB 0.186 38.373 38.460 -0.456 0.000 1.103 261 Y HN 0.144 nan 8.280 nan 0.000 0.522 262 N N 0.594 119.303 118.700 0.015 0.000 2.727 262 N HA -0.222 4.632 4.740 0.190 0.000 0.249 262 N C -0.883 174.662 175.510 0.058 0.000 1.048 262 N CA 0.768 53.837 53.050 0.032 0.000 0.714 262 N CB -1.701 36.809 38.487 0.040 0.000 0.959 262 N HN 0.385 nan 8.380 nan 0.000 0.544 263 I N 0.241 120.831 120.570 0.032 0.000 2.396 263 I HA 0.122 4.406 4.170 0.190 0.000 0.292 263 I C 0.907 177.040 176.117 0.026 0.000 0.999 263 I CA -0.327 60.995 61.300 0.036 0.000 1.310 263 I CB 1.142 39.117 38.000 -0.043 0.000 1.404 263 I HN 0.075 nan 8.210 nan 0.000 0.496 264 E N 6.617 126.848 120.200 0.051 0.000 2.156 264 E HA 0.359 4.823 4.350 0.190 0.000 0.279 264 E C -0.815 175.832 176.600 0.079 0.000 0.965 264 E CA -0.744 55.694 56.400 0.063 0.000 0.789 264 E CB 1.087 30.826 29.700 0.065 0.000 1.098 264 E HN 0.497 nan 8.360 nan 0.000 0.397 265 L N 3.427 124.702 121.223 0.087 0.000 2.485 265 L HA -0.019 4.435 4.340 0.190 0.000 0.275 265 L C 0.700 177.706 176.870 0.227 0.000 1.207 265 L CA 0.009 54.932 54.840 0.138 0.000 0.855 265 L CB 0.240 42.361 42.059 0.105 0.000 1.114 265 L HN 0.660 nan 8.230 nan 0.000 0.485 266 D N 5.722 126.320 120.400 0.330 0.000 2.581 266 D HA -0.060 4.694 4.640 0.190 0.000 0.238 266 D C -1.354 175.072 176.300 0.210 0.000 1.145 266 D CA -1.131 53.018 54.000 0.248 0.000 0.866 266 D CB 1.075 42.026 40.800 0.251 0.000 1.151 266 D HN 0.270 nan 8.370 nan 0.000 0.500 267 P HA -0.174 nan 4.420 nan 0.000 0.226 267 P C 1.358 178.659 177.300 0.002 0.000 1.146 267 P CA 0.607 63.746 63.100 0.066 0.000 0.773 267 P CB 0.144 31.859 31.700 0.026 0.000 0.772 268 R N -0.333 120.095 120.500 -0.121 0.000 2.139 268 R HA -0.142 4.312 4.340 0.190 0.000 0.243 268 R C 1.953 178.084 176.300 -0.282 0.000 1.145 268 R CA 1.344 57.258 56.100 -0.309 0.000 0.976 268 R CB -0.712 29.209 30.300 -0.631 0.000 0.866 268 R HN 0.149 nan 8.270 nan 0.000 0.449 269 F N 0.436 120.381 119.950 -0.009 0.000 2.451 269 F HA -0.044 4.597 4.527 0.190 0.000 0.299 269 F C 1.745 177.573 175.800 0.047 0.000 1.101 269 F CA 1.097 59.117 58.000 0.034 0.000 1.436 269 F CB -0.187 38.847 39.000 0.057 0.000 1.074 269 F HN 0.181 nan 8.300 nan 0.000 0.553 270 N N 0.071 118.878 118.700 0.178 0.000 2.205 270 N HA -0.182 4.672 4.740 0.190 0.000 0.186 270 N C 0.879 176.439 175.510 0.084 0.000 1.015 270 N CA 1.298 54.424 53.050 0.126 0.000 0.862 270 N CB -0.099 38.436 38.487 0.080 0.000 0.986 270 N HN 0.163 nan 8.380 nan 0.000 0.429 271 D N -0.183 120.246 120.400 0.049 0.000 2.350 271 D HA 0.083 4.836 4.640 0.190 0.000 0.213 271 D C 1.528 177.856 176.300 0.046 0.000 1.031 271 D CA 0.362 54.378 54.000 0.028 0.000 0.861 271 D CB 0.418 41.212 40.800 -0.009 0.000 0.926 271 D HN 0.525 nan 8.370 nan 0.000 0.520 272 I N -3.667 116.956 120.570 0.088 0.000 4.607 272 I HA 0.146 4.430 4.170 0.190 0.000 0.324 272 I C 1.532 177.772 176.117 0.204 0.000 1.279 272 I CA -0.191 61.182 61.300 0.121 0.000 1.286 272 I CB 0.284 38.336 38.000 0.087 0.000 1.265 272 I HN -0.223 nan 8.210 nan 0.000 0.446 273 L N 2.470 123.841 121.223 0.246 0.000 2.109 273 L HA 0.419 4.873 4.340 0.190 0.000 0.207 273 L C 1.440 178.440 176.870 0.217 0.000 1.086 273 L CA 1.914 56.911 54.840 0.262 0.000 0.760 273 L CB -1.004 41.189 42.059 0.224 0.000 0.910 273 L HN 0.631 nan 8.230 nan 0.000 0.437 274 G N -0.175 108.691 108.800 0.109 0.000 2.601 274 G HA2 -0.359 3.714 3.960 0.190 0.000 0.252 274 G HA3 -0.359 3.714 3.960 0.190 0.000 0.252 274 G C -0.093 174.712 174.900 -0.158 0.000 1.294 274 G CA 0.302 45.369 45.100 -0.054 0.000 0.912 274 G HN 0.528 nan 8.290 nan 0.000 0.574 275 R N 0.028 120.288 120.500 -0.401 0.000 2.476 275 R HA 0.596 5.050 4.340 0.190 0.000 0.305 275 R C -0.940 175.058 176.300 -0.504 0.000 0.965 275 R CA -0.654 55.280 56.100 -0.276 0.000 0.867 275 R CB 0.900 31.123 30.300 -0.129 0.000 1.176 275 R HN 0.679 nan 8.270 nan 0.000 0.447 276 H N 0.937 120.051 119.070 0.073 0.000 2.667 276 H HA 0.237 4.907 4.556 0.190 0.000 0.353 276 H C -0.381 174.981 175.328 0.057 0.000 1.072 276 H CA -0.728 55.355 56.048 0.060 0.000 1.214 276 H CB 2.081 31.883 29.762 0.067 0.000 1.600 276 H HN 0.720 nan 8.280 nan 0.000 0.527 277 S N 2.305 118.095 115.700 0.149 0.000 2.593 277 S HA 0.227 4.811 4.470 0.190 0.000 0.269 277 S C 0.564 175.216 174.600 0.086 0.000 1.334 277 S CA -0.900 57.355 58.200 0.091 0.000 1.015 277 S CB 1.554 64.785 63.200 0.050 0.000 0.912 277 S HN 0.664 nan 8.310 nan 0.000 0.541 278 R N 1.262 121.797 120.500 0.058 0.000 2.442 278 R HA 0.196 4.650 4.340 0.190 0.000 0.291 278 R C -0.535 175.736 176.300 -0.047 0.000 1.069 278 R CA -0.097 56.012 56.100 0.014 0.000 1.022 278 R CB 0.352 30.663 30.300 0.019 0.000 0.976 278 R HN 0.489 nan 8.270 nan 0.000 0.443 279 K N 4.385 124.720 120.400 -0.109 0.000 2.143 279 K HA 0.262 4.695 4.320 0.190 0.000 0.272 279 K C -0.139 176.304 176.600 -0.261 0.000 1.001 279 K CA -0.558 55.632 56.287 -0.162 0.000 0.915 279 K CB 1.144 33.553 32.500 -0.151 0.000 1.047 279 K HN 0.634 nan 8.250 nan 0.000 0.458 280 R N 0.933 121.316 120.500 -0.195 0.000 2.543 280 R HA 0.046 4.499 4.340 0.190 0.000 0.277 280 R C 0.783 177.005 176.300 -0.129 0.000 1.074 280 R CA 0.009 56.017 56.100 -0.154 0.000 1.076 280 R CB 0.283 30.553 30.300 -0.051 0.000 0.993 280 R HN 0.680 nan 8.270 nan 0.000 0.459 281 W N 1.263 122.647 121.300 0.140 0.000 2.421 281 W HA -0.139 4.641 4.660 0.199 0.000 0.270 281 W C 1.671 178.278 176.519 0.147 0.000 1.233 281 W CA 0.511 58.010 57.345 0.256 0.000 1.226 281 W CB 0.003 29.617 29.460 0.256 0.000 1.121 281 W HN 0.669 nan 8.180 nan 0.000 0.579 282 E N 0.220 120.547 120.200 0.212 0.000 2.171 282 E HA -0.259 4.204 4.350 0.190 0.000 0.197 282 E C 1.858 178.412 176.600 -0.077 0.000 0.997 282 E CA 1.365 57.816 56.400 0.085 0.000 0.810 282 E CB -0.323 29.403 29.700 0.043 0.000 0.738 282 E HN 0.098 nan 8.360 nan 0.000 0.467 283 R N -0.195 120.141 120.500 -0.273 0.000 2.139 283 R HA -0.148 4.306 4.340 0.190 0.000 0.243 283 R C 1.135 177.029 176.300 -0.676 0.000 1.145 283 R CA 1.404 57.164 56.100 -0.566 0.000 0.976 283 R CB -0.395 29.357 30.300 -0.914 0.000 0.866 283 R HN 0.215 nan 8.270 nan 0.000 0.449 284 F N -0.878 118.924 119.950 -0.247 0.000 2.765 284 F HA 0.264 4.906 4.527 0.190 0.000 0.302 284 F C 0.290 175.863 175.800 -0.379 0.000 1.111 284 F CA -0.422 57.307 58.000 -0.451 0.000 1.359 284 F CB 0.251 38.628 39.000 -1.039 0.000 1.097 284 F HN -0.246 nan 8.300 nan 0.000 0.577 285 V N 1.485 121.362 119.914 -0.062 0.000 2.546 285 V HA 0.303 4.537 4.120 0.190 0.000 0.284 285 V C -0.207 175.876 176.094 -0.018 0.000 1.050 285 V CA -0.399 61.896 62.300 -0.008 0.000 0.981 285 V CB 0.487 32.369 31.823 0.099 0.000 0.990 285 V HN 0.418 nan 8.190 nan 0.000 0.474 286 H N 0.571 119.703 119.070 0.102 0.000 2.933 286 H HA 0.470 5.141 4.556 0.191 0.000 0.310 286 H C 0.765 176.142 175.328 0.082 0.000 1.351 286 H CA -0.357 55.731 56.048 0.067 0.000 1.137 286 H CB 0.517 30.307 29.762 0.047 0.000 1.853 286 H HN 0.208 nan 8.280 nan 0.000 0.539 287 S N -0.460 115.419 115.700 0.297 0.000 2.419 287 S HA -0.156 4.428 4.470 0.190 0.000 0.235 287 S C 1.082 175.824 174.600 0.237 0.000 1.019 287 S CA 1.808 60.125 58.200 0.194 0.000 0.982 287 S CB -0.262 63.008 63.200 0.116 0.000 0.789 287 S HN 0.636 nan 8.310 nan 0.000 0.490 288 E N 1.502 121.939 120.200 0.396 0.000 2.371 288 E HA 0.023 4.487 4.350 0.190 0.000 0.194 288 E C 1.401 178.201 176.600 0.334 0.000 1.012 288 E CA 0.606 57.203 56.400 0.329 0.000 0.860 288 E CB -0.058 29.807 29.700 0.274 0.000 0.811 288 E HN 0.727 nan 8.360 nan 0.000 0.502 289 N N -0.634 118.187 118.700 0.202 0.000 2.171 289 N HA -0.100 4.754 4.740 0.190 0.000 0.212 289 N C 1.251 176.744 175.510 -0.028 0.000 1.184 289 N CA 0.207 53.265 53.050 0.015 0.000 0.888 289 N CB -0.344 38.059 38.487 -0.139 0.000 1.038 289 N HN 0.171 nan 8.380 nan 0.000 0.517 290 Q N 0.889 120.744 119.800 0.092 0.000 2.234 290 Q HA -0.265 4.189 4.340 0.190 0.000 0.206 290 Q C 1.121 177.156 176.000 0.058 0.000 0.980 290 Q CA 1.794 57.636 55.803 0.066 0.000 0.869 290 Q CB -1.081 27.712 28.738 0.092 0.000 0.912 290 Q HN 0.825 nan 8.270 nan 0.000 0.436 291 H N -0.573 118.502 119.070 0.008 0.000 2.545 291 H HA 0.116 4.787 4.556 0.191 0.000 0.282 291 H C 1.397 176.722 175.328 -0.004 0.000 1.020 291 H CA 0.797 56.849 56.048 0.006 0.000 1.243 291 H CB 0.010 29.779 29.762 0.011 0.000 1.377 291 H HN 0.234 nan 8.280 nan 0.000 0.581 292 L N 0.515 121.473 121.223 -0.441 0.000 2.638 292 L HA 0.259 4.713 4.340 0.190 0.000 0.232 292 L C -0.204 176.532 176.870 -0.223 0.000 1.099 292 L CA -0.320 54.300 54.840 -0.366 0.000 0.883 292 L CB 0.875 42.647 42.059 -0.478 0.000 1.136 292 L HN 0.102 nan 8.230 nan 0.000 0.492 293 V N 0.305 120.119 119.914 -0.166 0.000 2.472 293 V HA 0.521 4.754 4.120 0.190 0.000 0.290 293 V C 0.151 176.213 176.094 -0.053 0.000 1.037 293 V CA -0.387 61.834 62.300 -0.131 0.000 0.908 293 V CB 1.487 33.278 31.823 -0.053 0.000 0.985 293 V HN 0.344 nan 8.190 nan 0.000 0.454 294 S N 3.712 119.382 115.700 -0.051 0.000 2.618 294 S HA 0.611 5.195 4.470 0.190 0.000 0.277 294 S C -2.510 172.081 174.600 -0.016 0.000 1.138 294 S CA -1.404 56.792 58.200 -0.007 0.000 0.844 294 S CB 2.160 65.372 63.200 0.020 0.000 1.127 294 S HN 0.344 nan 8.310 nan 0.000 0.474 295 P HA -0.036 nan 4.420 nan 0.000 0.216 295 P C 0.939 178.242 177.300 0.005 0.000 1.150 295 P CA 1.314 64.423 63.100 0.014 0.000 0.837 295 P CB 0.014 31.730 31.700 0.028 0.000 0.786 296 E N -0.284 119.930 120.200 0.023 0.000 2.085 296 E HA -0.159 4.304 4.350 0.190 0.000 0.194 296 E C 2.138 178.705 176.600 -0.054 0.000 0.994 296 E CA 1.621 58.066 56.400 0.075 0.000 0.801 296 E CB -1.142 28.613 29.700 0.093 0.000 0.743 296 E HN 0.143 nan 8.360 nan 0.000 0.453 297 A N 0.631 123.346 122.820 -0.176 0.000 1.877 297 A HA -0.160 4.274 4.320 0.190 0.000 0.216 297 A C 2.218 179.463 177.584 -0.565 0.000 1.186 297 A CA 1.247 52.918 52.037 -0.610 0.000 0.620 297 A CB -0.726 18.005 19.000 -0.448 0.000 0.822 297 A HN 0.195 nan 8.150 nan 0.000 0.443 298 L N -0.775 120.233 121.223 -0.360 0.000 2.083 298 L HA -0.198 4.256 4.340 0.190 0.000 0.209 298 L C 2.407 179.066 176.870 -0.351 0.000 1.083 298 L CA 1.862 56.477 54.840 -0.375 0.000 0.752 298 L CB -0.635 41.359 42.059 -0.108 0.000 0.899 298 L HN 0.489 nan 8.230 nan 0.000 0.433 299 D N -0.126 120.178 120.400 -0.161 0.000 2.097 299 D HA -0.258 4.496 4.640 0.190 0.000 0.197 299 D C 2.022 178.234 176.300 -0.148 0.000 0.984 299 D CA 0.991 54.967 54.000 -0.041 0.000 0.826 299 D CB -0.029 40.854 40.800 0.138 0.000 0.973 299 D HN 0.159 nan 8.370 nan 0.000 0.460 300 F N 0.814 120.386 119.950 -0.630 0.000 2.095 300 F HA -0.130 4.545 4.527 0.247 0.000 0.298 300 F C 1.941 177.350 175.800 -0.652 0.000 1.104 300 F CA 1.056 58.474 58.000 -0.970 0.000 1.232 300 F CB -0.982 37.217 39.000 -1.335 0.000 0.987 300 F HN 0.112 nan 8.300 nan 0.000 0.475 301 L N 0.878 121.567 121.223 -0.891 0.000 2.042 301 L HA -0.209 4.245 4.340 0.190 0.000 0.210 301 L C 2.047 178.450 176.870 -0.779 0.000 1.076 301 L CA 2.460 56.687 54.840 -1.021 0.000 0.749 301 L CB -1.330 40.008 42.059 -1.201 0.000 0.893 301 L HN 0.250 nan 8.230 nan 0.000 0.432 302 D N -0.764 119.276 120.400 -0.599 0.000 2.182 302 D HA -0.226 4.528 4.640 0.190 0.000 0.201 302 D C 1.932 178.191 176.300 -0.068 0.000 0.986 302 D CA 1.403 55.318 54.000 -0.142 0.000 0.847 302 D CB 0.057 40.906 40.800 0.082 0.000 0.942 302 D HN 0.368 nan 8.370 nan 0.000 0.467 303 K N -0.842 119.467 120.400 -0.151 0.000 2.400 303 K HA 0.125 4.559 4.320 0.190 0.000 0.194 303 K C 1.691 178.228 176.600 -0.105 0.000 1.033 303 K CA 0.097 56.349 56.287 -0.059 0.000 1.021 303 K CB 0.472 32.987 32.500 0.025 0.000 0.808 303 K HN 0.245 nan 8.250 nan 0.000 0.505 304 L N 0.238 121.297 121.223 -0.274 0.000 2.200 304 L HA 0.074 4.528 4.340 0.190 0.000 0.200 304 L C 0.900 177.661 176.870 -0.182 0.000 1.072 304 L CA 0.331 55.011 54.840 -0.267 0.000 0.787 304 L CB 0.064 41.816 42.059 -0.512 0.000 0.957 304 L HN 0.061 nan 8.230 nan 0.000 0.459 305 L N 2.168 123.227 121.223 -0.273 0.000 2.399 305 L HA 0.196 4.650 4.340 0.190 0.000 0.257 305 L C -0.243 176.691 176.870 0.107 0.000 1.236 305 L CA 0.136 54.812 54.840 -0.273 0.000 1.144 305 L CB -0.446 41.405 42.059 -0.347 0.000 1.379 305 L HN 0.189 nan 8.230 nan 0.000 0.414 306 R N 0.125 120.768 120.500 0.237 0.000 2.599 306 R HA 0.268 4.721 4.340 0.190 0.000 0.295 306 R C 0.022 176.375 176.300 0.089 0.000 0.963 306 R CA -0.776 55.414 56.100 0.149 0.000 0.883 306 R CB 1.658 32.014 30.300 0.095 0.000 1.171 306 R HN 0.107 nan 8.270 nan 0.000 0.450 307 Y N 0.499 120.752 120.300 -0.078 0.000 2.097 307 Y HA -0.224 4.440 4.550 0.191 0.000 0.282 307 Y C 1.182 176.488 175.900 -0.990 0.000 1.152 307 Y CA 1.469 59.236 58.100 -0.555 0.000 1.136 307 Y CB -0.065 38.084 38.460 -0.517 0.000 0.975 307 Y HN 0.523 nan 8.280 nan 0.000 0.498 308 D N 0.399 120.539 120.400 -0.434 0.000 2.349 308 D HA -0.074 4.679 4.640 0.190 0.000 0.266 308 D C 1.359 177.558 176.300 -0.168 0.000 1.293 308 D CA 0.135 53.964 54.000 -0.286 0.000 0.926 308 D CB 0.057 40.903 40.800 0.076 0.000 1.090 308 D HN 0.469 nan 8.370 nan 0.000 0.502 309 H N 2.837 121.870 119.070 -0.062 0.000 2.422 309 H HA -0.147 4.522 4.556 0.188 0.000 0.298 309 H C 0.906 176.285 175.328 0.084 0.000 1.098 309 H CA 0.952 57.010 56.048 0.016 0.000 1.315 309 H CB -0.019 29.759 29.762 0.026 0.000 1.382 309 H HN 0.541 nan 8.280 nan 0.000 0.523 310 Q N 0.994 120.638 119.800 -0.260 0.000 2.291 310 Q HA -0.066 4.387 4.340 0.190 0.000 0.205 310 Q C 2.327 178.342 176.000 0.025 0.000 0.970 310 Q CA 1.488 57.266 55.803 -0.043 0.000 0.876 310 Q CB 0.163 28.892 28.738 -0.015 0.000 0.935 310 Q HN 0.637 nan 8.270 nan 0.000 0.455 311 S N -0.435 115.279 115.700 0.023 0.000 2.524 311 S HA 0.088 4.671 4.470 0.190 0.000 0.216 311 S C 0.643 175.281 174.600 0.064 0.000 0.987 311 S CA -0.424 57.806 58.200 0.049 0.000 0.909 311 S CB 0.205 63.437 63.200 0.053 0.000 0.781 311 S HN 0.117 nan 8.310 nan 0.000 0.521 312 R N 0.978 121.522 120.500 0.073 0.000 2.643 312 R HA 0.323 4.777 4.340 0.190 0.000 0.270 312 R C -0.159 176.192 176.300 0.085 0.000 1.061 312 R CA -0.304 55.845 56.100 0.082 0.000 1.107 312 R CB 0.281 30.647 30.300 0.111 0.000 0.999 312 R HN 0.341 nan 8.270 nan 0.000 0.460 313 L N 2.155 123.430 121.223 0.086 0.000 2.525 313 L HA -0.030 4.424 4.340 0.190 0.000 0.278 313 L C 1.261 178.204 176.870 0.122 0.000 1.218 313 L CA 0.205 55.116 54.840 0.118 0.000 0.878 313 L CB 0.079 42.241 42.059 0.172 0.000 1.127 313 L HN 0.786 nan 8.230 nan 0.000 0.492 314 T N -0.108 114.514 114.554 0.113 0.000 2.788 314 T HA 0.320 4.783 4.350 0.190 0.000 0.287 314 T C 1.229 176.015 174.700 0.144 0.000 1.007 314 T CA -0.231 61.941 62.100 0.121 0.000 1.005 314 T CB 1.345 70.253 68.868 0.067 0.000 1.012 314 T HN 0.640 nan 8.240 nan 0.000 0.530 315 A N 0.963 123.887 122.820 0.174 0.000 1.883 315 A HA -0.099 4.335 4.320 0.190 0.000 0.217 315 A C 2.461 180.078 177.584 0.055 0.000 1.186 315 A CA 2.000 54.106 52.037 0.115 0.000 0.624 315 A CB -0.971 18.082 19.000 0.088 0.000 0.822 315 A HN 0.848 nan 8.150 nan 0.000 0.444 316 R N 0.202 120.743 120.500 0.068 0.000 2.073 316 R HA -0.119 4.335 4.340 0.190 0.000 0.234 316 R C 1.994 178.326 176.300 0.054 0.000 1.134 316 R CA 2.162 58.284 56.100 0.037 0.000 0.952 316 R CB -0.648 29.680 30.300 0.047 0.000 0.850 316 R HN 0.705 nan 8.270 nan 0.000 0.433 317 E N -0.502 119.746 120.200 0.079 0.000 2.118 317 E HA -0.198 4.266 4.350 0.190 0.000 0.195 317 E C 1.890 178.591 176.600 0.167 0.000 0.992 317 E CA 1.279 57.746 56.400 0.112 0.000 0.804 317 E CB -0.219 29.550 29.700 0.116 0.000 0.741 317 E HN 0.484 nan 8.360 nan 0.000 0.458 318 A N 1.018 123.956 122.820 0.196 0.000 1.933 318 A HA -0.182 4.252 4.320 0.190 0.000 0.218 318 A C 2.115 179.807 177.584 0.180 0.000 1.175 318 A CA 1.356 53.573 52.037 0.300 0.000 0.628 318 A CB -0.437 18.824 19.000 0.436 0.000 0.814 318 A HN 0.157 nan 8.150 nan 0.000 0.444 319 M N -0.485 119.125 119.600 0.017 0.000 2.460 319 M HA -0.082 4.512 4.480 0.190 0.000 0.263 319 M C 1.332 177.745 176.300 0.188 0.000 1.071 319 M CA 0.811 56.066 55.300 -0.076 0.000 1.096 319 M CB -0.172 32.265 32.600 -0.272 0.000 1.408 319 M HN 0.313 nan 8.290 nan 0.000 0.463 320 E N -0.573 119.734 120.200 0.178 0.000 2.427 320 E HA -0.041 4.422 4.350 0.190 0.000 0.196 320 E C 0.555 177.273 176.600 0.197 0.000 1.028 320 E CA 0.381 56.898 56.400 0.196 0.000 0.864 320 E CB -0.316 29.468 29.700 0.140 0.000 0.813 320 E HN 0.472 nan 8.360 nan 0.000 0.514 321 H N 1.319 120.447 119.070 0.098 0.000 2.815 321 H HA 0.012 4.664 4.556 0.160 0.000 0.350 321 H C -1.635 173.458 175.328 -0.393 0.000 1.080 321 H CA -1.398 54.586 56.048 -0.106 0.000 1.433 321 H CB 1.493 31.110 29.762 -0.242 0.000 1.432 321 H HN -0.232 nan 8.280 nan 0.000 0.592 322 P HA -0.194 nan 4.420 nan 0.000 0.218 322 P C 1.105 177.962 177.300 -0.738 0.000 1.146 322 P CA 1.073 63.272 63.100 -1.501 0.000 0.813 322 P CB -0.223 30.897 31.700 -0.967 0.000 0.778 323 Y N -0.552 119.517 120.300 -0.385 0.000 2.298 323 Y HA -0.189 4.462 4.550 0.170 0.000 0.287 323 Y C 1.427 176.918 175.900 -0.681 0.000 1.164 323 Y CA 1.457 59.220 58.100 -0.561 0.000 1.229 323 Y CB -0.875 37.057 38.460 -0.879 0.000 0.977 323 Y HN -0.092 nan 8.280 nan 0.000 0.538 324 F N -2.482 117.304 119.950 -0.273 0.000 2.765 324 F HA 0.049 4.710 4.527 0.223 0.000 0.302 324 F C 1.356 177.077 175.800 -0.132 0.000 1.111 324 F CA -0.362 57.466 58.000 -0.287 0.000 1.359 324 F CB -0.667 38.215 39.000 -0.196 0.000 1.097 324 F HN -0.013 nan 8.300 nan 0.000 0.577 325 Y N -0.239 120.028 120.300 -0.055 0.000 2.256 325 Y HA -0.214 4.420 4.550 0.141 0.000 0.288 325 Y C 2.724 178.588 175.900 -0.060 0.000 1.155 325 Y CA 1.147 59.215 58.100 -0.052 0.000 1.203 325 Y CB -1.524 36.910 38.460 -0.043 0.000 0.980 325 Y HN 0.052 nan 8.280 nan 0.000 0.530 326 T N -0.395 114.205 114.554 0.075 0.000 3.055 326 T HA 0.034 4.498 4.350 0.190 0.000 0.265 326 T C 0.573 175.347 174.700 0.123 0.000 1.111 326 T CA 0.106 62.251 62.100 0.076 0.000 1.118 326 T CB -0.560 68.343 68.868 0.059 0.000 0.909 326 T HN -0.113 nan 8.240 nan 0.000 0.501 327 V N 3.061 122.969 119.914 -0.009 0.000 2.508 327 V HA 0.197 4.431 4.120 0.190 0.000 0.281 327 V C 0.406 176.501 176.094 0.002 0.000 1.041 327 V CA -0.602 61.662 62.300 -0.060 0.000 1.016 327 V CB 1.170 32.831 31.823 -0.270 0.000 0.984 327 V HN 0.095 nan 8.190 nan 0.000 0.478 328 V N 7.224 127.229 119.914 0.152 0.000 2.485 328 V HA 0.086 4.320 4.120 0.190 0.000 0.287 328 V C 0.663 176.759 176.094 0.003 0.000 1.022 328 V CA -0.226 62.124 62.300 0.084 0.000 1.067 328 V CB 0.367 32.266 31.823 0.126 0.000 0.967 328 V HN 0.727 nan 8.190 nan 0.000 0.479 329 K N 3.701 124.073 120.400 -0.046 0.000 2.174 329 K HA 0.341 4.775 4.320 0.190 0.000 0.275 329 K C -0.503 176.093 176.600 -0.006 0.000 1.015 329 K CA -0.545 55.702 56.287 -0.067 0.000 0.933 329 K CB 1.135 33.588 32.500 -0.077 0.000 1.025 329 K HN 0.645 nan 8.250 nan 0.000 0.463 330 D N 1.937 122.343 120.400 0.011 0.000 2.304 330 D HA 0.107 4.861 4.640 0.190 0.000 0.250 330 D C 0.383 176.691 176.300 0.014 0.000 1.107 330 D CA -0.194 53.821 54.000 0.025 0.000 0.885 330 D CB 0.864 41.686 40.800 0.037 0.000 1.192 330 D HN 0.081 nan 8.370 nan 0.000 0.436 331 Q N 0.000 119.807 119.800 0.012 0.000 2.315 331 Q HA 0.000 4.454 4.340 0.190 0.000 0.214 331 Q CA 0.000 55.811 55.803 0.014 0.000 1.022 331 Q CB 0.000 28.746 28.738 0.013 0.000 1.108 331 Q HN 0.000 nan 8.270 nan 0.000 0.481