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 3m3i_1_A DATA FIRST_RESID 10 DATA SEQUENCE QNTAEFWIKR LQLVPHPEGG YYSEVVRSAH KVDNEEGNRR HAYTTIYFLC DATA SEQUENCE TPESPSHLHR LCSDETWMYH AGDPLQLHVI LKDPQDEDRX XXXXXXXXXX DATA SEQUENCE XXXXXXXRPK YQVYRRVLVG ARVERGELLQ YTVPGGAIFG SSVAADGADG DATA SEQUENCE QAGYSLVSCI VSPGFDYRDF EIFTQAQLME LYPQHEAVIK QMAYE 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 10 Q HA 0.000 nan 4.340 nan 0.000 0.214 10 Q C 0.000 175.939 176.000 -0.102 0.000 1.003 10 Q CA 0.000 55.770 55.803 -0.056 0.000 1.022 10 Q CB 0.000 28.736 28.738 -0.004 0.000 1.108 11 N N 0.946 119.535 118.700 -0.185 0.000 2.231 11 N HA 0.624 5.364 4.740 0.000 0.000 0.223 11 N C 0.201 175.686 175.510 -0.042 0.000 1.329 11 N CA 0.921 53.770 53.050 -0.335 0.000 0.889 11 N CB 1.352 39.482 38.487 -0.594 0.000 1.125 11 N HN 0.861 nan 8.380 nan 0.000 0.447 12 T N -2.213 112.249 114.554 -0.153 0.000 2.786 12 T HA 0.498 4.848 4.350 0.000 0.000 0.316 12 T C 0.548 175.048 174.700 -0.334 0.000 1.503 12 T CA -0.037 62.009 62.100 -0.089 0.000 1.019 12 T CB 0.738 69.588 68.868 -0.031 0.000 1.415 12 T HN 0.351 nan 8.240 nan 0.000 0.496 13 A N 1.186 123.819 122.820 -0.312 0.000 1.917 13 A HA -0.067 4.253 4.320 0.000 0.000 0.219 13 A C 1.817 179.281 177.584 -0.199 0.000 1.182 13 A CA 2.514 54.369 52.037 -0.304 0.000 0.633 13 A CB -0.919 18.000 19.000 -0.136 0.000 0.819 13 A HN 0.927 nan 8.150 nan 0.000 0.448 14 E N -1.425 118.685 120.200 -0.151 0.000 2.070 14 E HA -0.246 4.104 4.350 0.000 0.000 0.197 14 E C 1.754 178.266 176.600 -0.147 0.000 1.004 14 E CA 1.499 57.816 56.400 -0.137 0.000 0.805 14 E CB -0.352 29.294 29.700 -0.090 0.000 0.744 14 E HN 0.730 nan 8.360 nan 0.000 0.451 15 F N 0.072 119.825 119.950 -0.328 0.000 2.065 15 F HA -0.242 4.285 4.527 0.000 0.000 0.298 15 F C 1.720 177.234 175.800 -0.476 0.000 1.112 15 F CA 1.802 59.529 58.000 -0.455 0.000 1.212 15 F CB -0.418 38.199 39.000 -0.638 0.000 0.975 15 F HN 0.046 nan 8.300 nan 0.000 0.476 16 W N 0.274 121.513 121.300 -0.101 0.000 2.436 16 W HA -0.022 4.639 4.660 0.000 0.000 0.284 16 W C 2.374 178.729 176.519 -0.274 0.000 1.225 16 W CA 0.676 57.898 57.345 -0.205 0.000 1.271 16 W CB -0.319 29.043 29.460 -0.164 0.000 1.114 16 W HN 0.010 nan 8.180 nan 0.000 0.559 17 I N 0.488 121.016 120.570 -0.070 0.000 2.202 17 I HA -0.299 3.871 4.170 0.000 0.000 0.242 17 I C 2.516 178.545 176.117 -0.147 0.000 1.091 17 I CA 1.388 62.610 61.300 -0.131 0.000 1.368 17 I CB -0.573 37.284 38.000 -0.238 0.000 1.058 17 I HN -0.059 nan 8.210 nan 0.000 0.410 18 K N 1.279 121.556 120.400 -0.205 0.000 1.978 18 K HA -0.216 4.104 4.320 0.000 0.000 0.214 18 K C 2.337 178.783 176.600 -0.256 0.000 1.049 18 K CA 1.755 57.907 56.287 -0.225 0.000 0.939 18 K CB -0.097 32.240 32.500 -0.272 0.000 0.721 18 K HN 0.125 nan 8.250 nan 0.000 0.441 19 R N 0.052 120.315 120.500 -0.396 0.000 2.115 19 R HA -0.014 4.326 4.340 0.000 0.000 0.230 19 R C 1.987 178.151 176.300 -0.226 0.000 1.111 19 R CA 1.103 56.968 56.100 -0.392 0.000 0.976 19 R CB -0.057 29.826 30.300 -0.696 0.000 0.870 19 R HN 0.278 nan 8.270 nan 0.000 0.445 20 L N 0.456 121.575 121.223 -0.173 0.000 2.628 20 L HA 0.114 4.454 4.340 0.000 0.000 0.229 20 L C 0.004 176.819 176.870 -0.093 0.000 1.137 20 L CA 0.012 54.756 54.840 -0.160 0.000 0.909 20 L CB 0.047 41.946 42.059 -0.266 0.000 1.137 20 L HN 0.163 nan 8.230 nan 0.000 0.470 21 Q N 0.499 120.243 119.800 -0.093 0.000 2.453 21 Q HA -0.189 4.151 4.340 0.000 0.000 0.294 21 Q C -0.385 175.588 176.000 -0.044 0.000 1.295 21 Q CA 0.393 56.156 55.803 -0.067 0.000 0.853 21 Q CB -1.754 26.948 28.738 -0.060 0.000 1.193 21 Q HN 0.483 nan 8.270 nan 0.000 0.461 22 L N 0.181 121.390 121.223 -0.023 0.000 2.439 22 L HA 0.451 4.791 4.340 0.000 0.000 0.269 22 L C 0.835 177.760 176.870 0.091 0.000 1.179 22 L CA -0.448 54.414 54.840 0.037 0.000 0.828 22 L CB 0.303 42.416 42.059 0.091 0.000 1.106 22 L HN 0.103 nan 8.230 nan 0.000 0.467 23 V N 0.274 120.263 119.914 0.125 0.000 3.155 23 V HA 0.673 4.793 4.120 0.000 0.000 0.313 23 V C -2.715 173.576 176.094 0.327 0.000 1.162 23 V CA -2.709 59.710 62.300 0.198 0.000 1.048 23 V CB 1.738 33.611 31.823 0.084 0.000 1.092 23 V HN 0.480 nan 8.190 nan 0.000 0.447 24 P HA 0.255 nan 4.420 nan 0.000 0.271 24 P C -1.015 176.413 177.300 0.214 0.000 1.216 24 P CA 0.331 63.474 63.100 0.071 0.000 0.776 24 P CB 0.092 31.796 31.700 0.006 0.000 0.881 25 H N 4.455 123.545 119.070 0.034 0.000 2.463 25 H HA 0.235 4.791 4.556 0.000 0.000 0.332 25 H C -1.649 173.667 175.328 -0.019 0.000 1.127 25 H CA -2.153 53.829 56.048 -0.110 0.000 1.238 25 H CB 1.370 31.000 29.762 -0.221 0.000 1.478 25 H HN 0.217 nan 8.280 nan 0.000 0.499 26 P HA -0.237 nan 4.420 nan 0.000 0.215 26 P C 1.244 178.804 177.300 0.432 0.000 1.163 26 P CA 2.175 65.377 63.100 0.170 0.000 0.894 26 P CB 0.089 31.863 31.700 0.124 0.000 0.791 27 E N -0.390 120.169 120.200 0.599 0.000 2.160 27 E HA -0.012 4.338 4.350 0.000 0.000 0.195 27 E C 0.967 177.807 176.600 0.399 0.000 0.991 27 E CA 1.138 57.802 56.400 0.441 0.000 0.810 27 E CB -0.501 29.247 29.700 0.079 0.000 0.742 27 E HN 0.256 nan 8.360 nan 0.000 0.466 28 G N -0.565 108.441 108.800 0.344 0.000 2.347 28 G HA2 0.304 4.264 3.960 0.000 0.000 0.341 28 G HA3 0.304 4.264 3.960 0.000 0.000 0.341 28 G C 0.293 175.268 174.900 0.126 0.000 1.287 28 G CA -0.313 44.930 45.100 0.238 0.000 0.984 28 G HN 0.882 nan 8.290 nan 0.000 0.526 29 G N -1.482 107.278 108.800 -0.067 0.000 2.682 29 G HA2 0.221 4.181 3.960 0.000 0.000 0.256 29 G HA3 0.221 4.181 3.960 0.000 0.000 0.256 29 G C -0.369 174.229 174.900 -0.504 0.000 1.333 29 G CA 0.705 45.645 45.100 -0.265 0.000 0.904 29 G HN 1.800 nan 8.290 nan 0.000 0.569 30 Y N -0.776 119.384 120.300 -0.234 0.000 2.524 30 Y HA 0.744 5.294 4.550 0.000 0.000 0.344 30 Y C 0.436 176.394 175.900 0.097 0.000 1.012 30 Y CA -0.124 57.978 58.100 0.003 0.000 1.068 30 Y CB 2.191 40.642 38.460 -0.015 0.000 1.249 30 Y HN 1.013 nan 8.280 nan 0.000 0.468 31 Y N -1.159 119.254 120.300 0.189 0.000 2.713 31 Y HA 0.785 5.335 4.550 0.000 0.000 0.335 31 Y C -1.523 174.487 175.900 0.184 0.000 1.222 31 Y CA -1.150 57.078 58.100 0.213 0.000 1.061 31 Y CB 1.687 40.350 38.460 0.338 0.000 1.314 31 Y HN 0.592 nan 8.280 nan 0.000 0.453 32 S N 0.117 115.715 115.700 -0.171 0.000 2.535 32 S HA 0.388 4.858 4.470 0.000 0.000 0.272 32 S C -1.763 172.757 174.600 -0.132 0.000 1.149 32 S CA -1.155 56.813 58.200 -0.386 0.000 0.888 32 S CB 1.859 64.984 63.200 -0.124 0.000 1.110 32 S HN 0.801 nan 8.310 nan 0.000 0.463 33 E N 0.945 121.050 120.200 -0.158 0.000 2.398 33 E HA 0.326 4.677 4.350 0.000 0.000 0.263 33 E C 0.151 176.729 176.600 -0.037 0.000 1.046 33 E CA -0.337 56.038 56.400 -0.043 0.000 0.908 33 E CB 0.857 30.544 29.700 -0.022 0.000 0.963 33 E HN 0.474 nan 8.360 nan 0.000 0.431 34 V N 1.981 121.862 119.914 -0.056 0.000 3.444 34 V HA 0.086 4.207 4.120 0.000 0.000 0.210 34 V C 0.273 176.341 176.094 -0.044 0.000 1.217 34 V CA 0.124 62.388 62.300 -0.059 0.000 1.302 34 V CB 0.700 32.417 31.823 -0.177 0.000 1.341 34 V HN 0.592 nan 8.190 nan 0.000 0.522 35 V N -0.552 119.337 119.914 -0.043 0.000 3.040 35 V HA 0.800 4.920 4.120 0.000 0.000 0.312 35 V C -1.011 175.006 176.094 -0.129 0.000 1.115 35 V CA -0.868 61.407 62.300 -0.043 0.000 0.998 35 V CB 2.194 34.043 31.823 0.043 0.000 1.042 35 V HN 0.444 nan 8.190 nan 0.000 0.433 36 R N 1.572 121.920 120.500 -0.254 0.000 2.502 36 R HA 0.559 4.899 4.340 0.000 0.000 0.298 36 R C -0.241 175.749 176.300 -0.516 0.000 1.018 36 R CA -0.208 55.598 56.100 -0.490 0.000 0.899 36 R CB 1.818 31.757 30.300 -0.602 0.000 1.181 36 R HN 1.067 nan 8.270 nan 0.000 0.444 37 S N 2.025 117.244 115.700 -0.802 0.000 2.643 37 S HA -0.098 4.372 4.470 0.000 0.000 0.310 37 S C 1.462 176.027 174.600 -0.059 0.000 1.253 37 S CA 0.535 58.448 58.200 -0.478 0.000 1.047 37 S CB 0.653 63.584 63.200 -0.447 0.000 0.767 37 S HN 0.738 nan 8.310 nan 0.000 0.498 38 A N 4.081 126.917 122.820 0.026 0.000 2.015 38 A HA 0.020 4.340 4.320 0.000 0.000 0.219 38 A C 0.935 178.599 177.584 0.134 0.000 1.163 38 A CA 1.356 53.447 52.037 0.090 0.000 0.646 38 A CB -0.654 18.393 19.000 0.079 0.000 0.806 38 A HN 0.994 nan 8.150 nan 0.000 0.448 39 H N 0.613 119.708 119.070 0.042 0.000 2.527 39 H HA 0.502 5.058 4.556 0.000 0.000 0.321 39 H C -0.308 175.031 175.328 0.017 0.000 1.087 39 H CA -0.341 55.727 56.048 0.032 0.000 1.337 39 H CB 0.513 30.303 29.762 0.047 0.000 1.440 39 H HN 0.107 nan 8.280 nan 0.000 0.490 40 K N 4.163 124.278 120.400 -0.474 0.000 2.110 40 K HA 0.463 4.783 4.320 0.000 0.000 0.263 40 K C -0.838 175.487 176.600 -0.458 0.000 0.975 40 K CA -0.950 55.106 56.287 -0.386 0.000 0.895 40 K CB 2.017 34.333 32.500 -0.306 0.000 1.060 40 K HN 0.477 nan 8.250 nan 0.000 0.448 41 V N -1.917 117.865 119.914 -0.220 0.000 3.160 41 V HA 0.440 4.560 4.120 0.000 0.000 0.310 41 V C -1.072 174.978 176.094 -0.072 0.000 1.181 41 V CA -1.158 61.073 62.300 -0.115 0.000 1.047 41 V CB 2.117 33.940 31.823 0.000 0.000 1.068 41 V HN 0.550 nan 8.190 nan 0.000 0.441 42 D N 3.042 123.420 120.400 -0.036 0.000 2.277 42 D HA 0.329 4.969 4.640 0.000 0.000 0.249 42 D C 0.078 176.376 176.300 -0.004 0.000 1.134 42 D CA 0.131 54.117 54.000 -0.023 0.000 0.863 42 D CB 1.375 42.166 40.800 -0.014 0.000 1.143 42 D HN 0.870 nan 8.370 nan 0.000 0.458 43 N N 1.338 120.035 118.700 -0.004 0.000 2.374 43 N HA -0.013 4.728 4.740 0.000 0.000 0.284 43 N C 0.691 176.210 175.510 0.014 0.000 1.280 43 N CA -0.209 52.847 53.050 0.011 0.000 0.963 43 N CB 0.360 38.853 38.487 0.011 0.000 1.141 43 N HN 0.066 nan 8.380 nan 0.000 0.565 44 E N -0.798 119.415 120.200 0.021 0.000 2.265 44 E HA -0.123 4.227 4.350 0.000 0.000 0.196 44 E C 0.390 177.001 176.600 0.018 0.000 0.996 44 E CA 1.254 57.666 56.400 0.020 0.000 0.832 44 E CB -0.108 29.607 29.700 0.025 0.000 0.756 44 E HN 0.690 nan 8.360 nan 0.000 0.491 45 E N -1.578 118.633 120.200 0.017 0.000 2.538 45 E HA 0.240 4.590 4.350 0.000 0.000 0.207 45 E C 0.771 177.376 176.600 0.008 0.000 1.002 45 E CA 0.269 56.678 56.400 0.016 0.000 0.952 45 E CB 0.996 30.708 29.700 0.020 0.000 1.031 45 E HN 0.274 nan 8.360 nan 0.000 0.476 46 G N 1.335 110.137 108.800 0.003 0.000 2.213 46 G HA2 -0.214 3.746 3.960 0.000 0.000 0.226 46 G HA3 -0.214 3.746 3.960 0.000 0.000 0.226 46 G C 0.102 174.996 174.900 -0.011 0.000 0.992 46 G CA -0.429 44.669 45.100 -0.003 0.000 0.632 46 G HN 0.166 nan 8.290 nan 0.000 0.511 47 N N 1.088 119.780 118.700 -0.013 0.000 2.530 47 N HA 0.436 5.176 4.740 0.000 0.000 0.277 47 N C 0.273 175.759 175.510 -0.041 0.000 1.168 47 N CA -0.303 52.733 53.050 -0.025 0.000 0.979 47 N CB 0.557 39.031 38.487 -0.022 0.000 1.141 47 N HN 0.156 nan 8.380 nan 0.000 0.459 48 R N 2.204 122.669 120.500 -0.059 0.000 2.370 48 R HA 0.261 4.601 4.340 0.000 0.000 0.309 48 R C 0.335 176.564 176.300 -0.118 0.000 1.059 48 R CA -0.017 56.027 56.100 -0.093 0.000 0.981 48 R CB 0.162 30.399 30.300 -0.106 0.000 0.972 48 R HN 0.415 nan 8.270 nan 0.000 0.437 49 R N 1.458 121.879 120.500 -0.131 0.000 2.836 49 R HA 0.303 4.643 4.340 0.000 0.000 0.269 49 R C -0.477 175.715 176.300 -0.181 0.000 1.010 49 R CA -1.171 54.849 56.100 -0.133 0.000 0.930 49 R CB 1.148 31.427 30.300 -0.034 0.000 1.218 49 R HN 0.642 nan 8.270 nan 0.000 0.473 50 H N 0.234 119.272 119.070 -0.053 0.000 2.871 50 H HA 0.055 4.611 4.556 0.000 0.000 0.355 50 H C 1.406 176.712 175.328 -0.036 0.000 1.092 50 H CA 0.872 56.873 56.048 -0.079 0.000 1.420 50 H CB 0.819 30.508 29.762 -0.121 0.000 1.400 50 H HN 0.814 nan 8.280 nan 0.000 0.604 51 A N 3.577 126.464 122.820 0.110 0.000 1.884 51 A HA -0.178 4.142 4.320 0.000 0.000 0.219 51 A C 0.315 178.047 177.584 0.246 0.000 1.197 51 A CA 2.242 54.396 52.037 0.195 0.000 0.637 51 A CB -0.810 18.384 19.000 0.322 0.000 0.827 51 A HN 0.785 nan 8.150 nan 0.000 0.450 52 Y N -3.180 117.191 120.300 0.118 0.000 2.615 52 Y HA 0.644 5.194 4.550 -0.000 0.000 0.341 52 Y C -0.524 175.414 175.900 0.063 0.000 1.089 52 Y CA -0.737 57.410 58.100 0.079 0.000 1.049 52 Y CB 0.867 39.352 38.460 0.042 0.000 1.296 52 Y HN 0.152 nan 8.280 nan 0.000 0.470 53 T N -0.645 113.985 114.554 0.126 0.000 2.909 53 T HA 0.713 5.063 4.350 0.000 0.000 0.299 53 T C -0.656 174.117 174.700 0.122 0.000 1.073 53 T CA -0.312 61.801 62.100 0.022 0.000 0.999 53 T CB 1.534 70.425 68.868 0.039 0.000 1.098 53 T HN 1.244 nan 8.240 nan 0.000 0.477 54 T N -0.065 114.527 114.554 0.063 0.000 2.916 54 T HA 0.837 5.187 4.350 0.000 0.000 0.292 54 T C -0.451 174.204 174.700 -0.075 0.000 1.055 54 T CA -0.949 61.150 62.100 -0.002 0.000 1.009 54 T CB 1.346 70.213 68.868 -0.002 0.000 1.118 54 T HN 1.324 nan 8.240 nan 0.000 0.497 55 I N -1.524 118.971 120.570 -0.125 0.000 3.004 55 I HA 0.651 4.821 4.170 0.000 0.000 0.305 55 I C -1.909 174.140 176.117 -0.112 0.000 1.312 55 I CA -1.722 59.531 61.300 -0.079 0.000 0.992 55 I CB 1.799 39.836 38.000 0.062 0.000 1.282 55 I HN 0.597 nan 8.210 nan 0.000 0.449 56 Y N 2.933 123.285 120.300 0.086 0.000 2.313 56 Y HA 0.575 5.125 4.550 0.001 0.000 0.332 56 Y C -0.700 175.319 175.900 0.197 0.000 1.071 56 Y CA -0.270 57.894 58.100 0.107 0.000 1.169 56 Y CB 1.269 39.768 38.460 0.065 0.000 1.192 56 Y HN 0.458 nan 8.280 nan 0.000 0.487 57 F N 5.315 125.370 119.950 0.175 0.000 2.518 57 F HA 0.613 5.140 4.527 0.000 0.000 0.323 57 F C -1.654 174.262 175.800 0.194 0.000 1.129 57 F CA -1.154 56.931 58.000 0.143 0.000 0.920 57 F CB 0.922 39.896 39.000 -0.043 0.000 1.160 57 F HN 0.421 nan 8.300 nan 0.000 0.440 58 L N 6.817 127.793 121.223 -0.411 0.000 2.346 58 L HA 0.739 5.079 4.340 0.000 0.000 0.274 58 L C -1.569 175.102 176.870 -0.333 0.000 1.007 58 L CA -0.325 54.406 54.840 -0.182 0.000 0.818 58 L CB 1.612 43.674 42.059 0.005 0.000 1.284 58 L HN 0.840 nan 8.230 nan 0.000 0.424 59 C N 2.720 122.019 119.300 -0.002 0.000 2.563 59 C HA 0.906 5.366 4.460 0.000 0.000 0.314 59 C C 0.108 175.220 174.990 0.203 0.000 1.199 59 C CA 0.038 59.121 59.018 0.109 0.000 1.564 59 C CB 1.490 29.392 27.740 0.270 0.000 2.173 59 C HN 0.964 nan 8.230 nan 0.000 0.485 60 T N 2.445 117.124 114.554 0.209 0.000 2.907 60 T HA 0.570 4.920 4.350 0.000 0.000 0.290 60 T C -2.394 172.394 174.700 0.147 0.000 1.066 60 T CA -1.269 60.952 62.100 0.201 0.000 1.012 60 T CB 1.535 70.540 68.868 0.228 0.000 1.184 60 T HN 0.326 nan 8.240 nan 0.000 0.522 61 P HA 0.044 nan 4.420 nan 0.000 0.219 61 P C 1.039 178.390 177.300 0.085 0.000 1.150 61 P CA 0.874 64.029 63.100 0.091 0.000 0.814 61 P CB 0.124 31.874 31.700 0.083 0.000 0.787 62 E N -1.284 118.982 120.200 0.110 0.000 2.435 62 E HA 0.062 4.413 4.350 0.000 0.000 0.195 62 E C 0.449 177.124 176.600 0.124 0.000 1.029 62 E CA 0.411 56.878 56.400 0.112 0.000 0.865 62 E CB 0.045 29.819 29.700 0.122 0.000 0.833 62 E HN -0.005 nan 8.360 nan 0.000 0.510 63 S N 1.628 117.408 115.700 0.133 0.000 2.112 63 S HA 0.215 4.685 4.470 0.000 0.000 0.151 63 S C -2.623 172.012 174.600 0.058 0.000 1.723 63 S CA -1.569 56.695 58.200 0.107 0.000 1.263 63 S CB 0.462 63.737 63.200 0.126 0.000 1.194 63 S HN -0.036 nan 8.310 nan 0.000 0.419 64 P HA 0.154 nan 4.420 nan 0.000 0.272 64 P C -0.368 176.840 177.300 -0.152 0.000 1.240 64 P CA -0.241 62.790 63.100 -0.115 0.000 0.791 64 P CB 0.764 32.291 31.700 -0.289 0.000 0.978 65 S N 0.880 116.580 115.700 -0.000 0.000 2.465 65 S HA 0.208 4.678 4.470 0.000 0.000 0.279 65 S C -0.234 174.282 174.600 -0.140 0.000 1.201 65 S CA -0.259 57.977 58.200 0.060 0.000 1.053 65 S CB -0.652 62.683 63.200 0.225 0.000 0.953 65 S HN 0.324 nan 8.310 nan 0.000 0.488 66 H N 2.826 121.834 119.070 -0.103 0.000 2.508 66 H HA 0.347 4.903 4.556 0.000 0.000 0.358 66 H C 0.078 175.406 175.328 0.000 0.000 1.212 66 H CA -0.620 55.304 56.048 -0.208 0.000 1.356 66 H CB 0.458 29.827 29.762 -0.654 0.000 1.525 66 H HN 0.554 nan 8.280 nan 0.000 0.578 67 L N 4.196 125.479 121.223 0.100 0.000 2.660 67 L HA 0.004 4.344 4.340 0.000 0.000 0.272 67 L C 0.475 177.530 176.870 0.309 0.000 1.194 67 L CA 0.494 55.391 54.840 0.095 0.000 0.945 67 L CB -0.610 41.465 42.059 0.026 0.000 1.212 67 L HN 0.719 nan 8.230 nan 0.000 0.490 68 H N 3.871 122.964 119.070 0.039 0.000 2.960 68 H HA 0.675 5.231 4.556 0.000 0.000 0.338 68 H C -1.339 174.103 175.328 0.190 0.000 1.261 68 H CA -1.279 54.796 56.048 0.045 0.000 1.136 68 H CB 2.208 31.826 29.762 -0.240 0.000 1.875 68 H HN 0.510 nan 8.280 nan 0.000 0.550 69 R N 1.021 121.663 120.500 0.236 0.000 2.651 69 R HA 0.543 4.883 4.340 0.000 0.000 0.278 69 R C -1.448 175.066 176.300 0.356 0.000 1.010 69 R CA -0.591 55.730 56.100 0.369 0.000 0.896 69 R CB 2.133 32.736 30.300 0.505 0.000 1.211 69 R HN 0.638 nan 8.270 nan 0.000 0.456 70 L N 1.525 123.011 121.223 0.438 0.000 2.267 70 L HA 0.523 4.863 4.340 0.000 0.000 0.264 70 L C 0.994 178.003 176.870 0.232 0.000 1.021 70 L CA -0.840 54.217 54.840 0.361 0.000 0.861 70 L CB 1.807 44.136 42.059 0.450 0.000 1.443 70 L HN 0.938 nan 8.230 nan 0.000 0.475 71 C N -3.165 116.234 119.300 0.165 0.000 3.336 71 C HA 0.459 4.919 4.460 0.000 0.000 0.291 71 C C 0.615 175.659 174.990 0.090 0.000 1.363 71 C CA -0.440 58.646 59.018 0.114 0.000 1.737 71 C CB -0.354 27.436 27.740 0.083 0.000 2.274 71 C HN 0.568 nan 8.230 nan 0.000 0.663 72 S N 1.480 117.244 115.700 0.107 0.000 2.648 72 S HA 0.530 5.000 4.470 0.000 0.000 0.305 72 S C -1.250 173.398 174.600 0.080 0.000 1.094 72 S CA -0.263 57.987 58.200 0.084 0.000 0.983 72 S CB 1.154 64.409 63.200 0.091 0.000 1.101 72 S HN 0.417 nan 8.310 nan 0.000 0.514 73 D N 2.017 122.442 120.400 0.041 0.000 2.423 73 D HA 0.171 4.811 4.640 0.000 0.000 0.238 73 D C 0.023 176.349 176.300 0.043 0.000 1.142 73 D CA 0.413 54.417 54.000 0.006 0.000 0.884 73 D CB 0.436 41.223 40.800 -0.022 0.000 1.199 73 D HN 0.522 nan 8.370 nan 0.000 0.438 74 E N 0.330 120.552 120.200 0.037 0.000 2.218 74 E HA 0.301 4.651 4.350 0.000 0.000 0.263 74 E C -1.287 175.395 176.600 0.136 0.000 0.879 74 E CA -0.642 55.811 56.400 0.088 0.000 0.762 74 E CB 1.050 30.868 29.700 0.197 0.000 1.166 74 E HN 0.160 nan 8.360 nan 0.000 0.415 75 T N 4.072 118.652 114.554 0.044 0.000 2.767 75 T HA 0.333 4.684 4.350 0.000 0.000 0.284 75 T C -1.204 173.531 174.700 0.057 0.000 0.973 75 T CA -0.364 61.792 62.100 0.094 0.000 0.996 75 T CB 0.257 69.130 68.868 0.009 0.000 0.927 75 T HN 0.311 nan 8.240 nan 0.000 0.456 76 W N 3.380 124.700 121.300 0.033 0.000 2.376 76 W HA 0.652 5.312 4.660 -0.000 0.000 0.312 76 W C -0.318 176.220 176.519 0.033 0.000 1.060 76 W CA -0.908 56.470 57.345 0.055 0.000 1.221 76 W CB 0.788 30.317 29.460 0.115 0.000 1.281 76 W HN 0.337 nan 8.180 nan 0.000 0.456 77 M N 3.702 123.365 119.600 0.105 0.000 2.167 77 M HA 0.234 4.714 4.480 0.000 0.000 0.333 77 M C -0.728 175.489 176.300 -0.139 0.000 1.030 77 M CA -0.928 54.363 55.300 -0.014 0.000 0.963 77 M CB 0.953 33.473 32.600 -0.134 0.000 1.589 77 M HN 0.339 nan 8.290 nan 0.000 0.431 78 Y N 3.438 123.671 120.300 -0.110 0.000 2.526 78 Y HA 0.087 4.637 4.550 0.000 0.000 0.330 78 Y C 0.385 176.192 175.900 -0.155 0.000 1.156 78 Y CA 1.045 59.087 58.100 -0.095 0.000 1.419 78 Y CB 0.406 38.861 38.460 -0.009 0.000 1.250 78 Y HN 0.719 nan 8.280 nan 0.000 0.540 79 H N 3.765 122.426 119.070 -0.683 0.000 2.408 79 H HA 0.561 5.117 4.556 0.000 0.000 0.271 79 H C -0.111 174.775 175.328 -0.736 0.000 0.957 79 H CA 0.788 56.532 56.048 -0.506 0.000 1.170 79 H CB 0.517 30.078 29.762 -0.335 0.000 1.458 79 H HN 0.607 nan 8.280 nan 0.000 0.491 80 A N -0.669 121.608 122.820 -0.906 0.000 2.586 80 A HA 0.563 4.883 4.320 0.000 0.000 0.290 80 A C 0.166 177.520 177.584 -0.384 0.000 1.086 80 A CA 0.047 51.809 52.037 -0.457 0.000 0.665 80 A CB 0.791 19.715 19.000 -0.126 0.000 1.279 80 A HN 0.638 nan 8.150 nan 0.000 0.423 81 G N 0.125 108.824 108.800 -0.169 0.000 2.593 81 G HA2 0.036 3.996 3.960 0.000 0.000 0.237 81 G HA3 0.036 3.996 3.960 0.000 0.000 0.237 81 G C -0.578 174.223 174.900 -0.166 0.000 1.312 81 G CA 0.069 44.826 45.100 -0.571 0.000 0.896 81 G HN 1.106 nan 8.290 nan 0.000 0.574 82 D N 2.662 122.906 120.400 -0.260 0.000 2.378 82 D HA 0.372 5.012 4.640 0.000 0.000 0.238 82 D C -1.698 174.654 176.300 0.087 0.000 1.180 82 D CA 0.046 54.015 54.000 -0.052 0.000 0.895 82 D CB 0.247 41.009 40.800 -0.064 0.000 1.192 82 D HN 0.306 nan 8.370 nan 0.000 0.438 83 P HA 0.016 nan 4.420 nan 0.000 0.266 83 P C -0.262 177.078 177.300 0.067 0.000 1.195 83 P CA -0.241 62.887 63.100 0.046 0.000 0.768 83 P CB 0.538 32.209 31.700 -0.049 0.000 0.838 84 L N 2.819 124.102 121.223 0.100 0.000 2.264 84 L HA 0.270 4.611 4.340 0.000 0.000 0.289 84 L C 0.506 177.369 176.870 -0.011 0.000 1.044 84 L CA -0.214 54.682 54.840 0.095 0.000 0.807 84 L CB 0.798 42.968 42.059 0.186 0.000 1.192 84 L HN 0.320 nan 8.230 nan 0.000 0.425 85 Q N 4.768 124.562 119.800 -0.010 0.000 2.322 85 Q HA 0.392 4.732 4.340 0.000 0.000 0.256 85 Q C -1.365 174.581 176.000 -0.090 0.000 0.960 85 Q CA -0.390 55.353 55.803 -0.100 0.000 0.934 85 Q CB 0.835 29.527 28.738 -0.075 0.000 1.200 85 Q HN 0.658 nan 8.270 nan 0.000 0.435 86 L N 4.620 125.691 121.223 -0.254 0.000 2.289 86 L HA 0.350 4.690 4.340 0.000 0.000 0.285 86 L C -0.287 176.449 176.870 -0.224 0.000 1.049 86 L CA -0.541 54.149 54.840 -0.250 0.000 0.804 86 L CB 0.958 42.730 42.059 -0.478 0.000 1.195 86 L HN 0.639 nan 8.230 nan 0.000 0.428 87 H N 3.988 123.020 119.070 -0.063 0.000 2.673 87 H HA 0.312 4.868 4.556 0.000 0.000 0.293 87 H C -0.960 174.449 175.328 0.134 0.000 1.065 87 H CA -0.558 55.556 56.048 0.110 0.000 1.236 87 H CB 1.511 31.356 29.762 0.138 0.000 1.389 87 H HN 0.212 nan 8.280 nan 0.000 0.481 88 V N 6.241 126.257 119.914 0.170 0.000 2.334 88 V HA 0.239 4.359 4.120 0.000 0.000 0.281 88 V C 0.367 176.547 176.094 0.142 0.000 1.016 88 V CA -0.575 61.800 62.300 0.125 0.000 0.832 88 V CB 1.355 33.183 31.823 0.009 0.000 0.999 88 V HN 0.586 nan 8.190 nan 0.000 0.439 89 I N 6.134 126.762 120.570 0.097 0.000 2.297 89 I HA 0.360 4.530 4.170 0.000 0.000 0.291 89 I C -0.108 176.054 176.117 0.074 0.000 1.033 89 I CA -0.201 61.104 61.300 0.009 0.000 1.253 89 I CB 0.954 38.842 38.000 -0.187 0.000 1.396 89 I HN 0.371 nan 8.210 nan 0.000 0.476 90 L N 6.437 127.668 121.223 0.013 0.000 2.371 90 L HA 0.276 4.616 4.340 0.000 0.000 0.272 90 L C 1.555 178.276 176.870 -0.248 0.000 1.124 90 L CA -0.319 54.484 54.840 -0.062 0.000 0.816 90 L CB 0.873 42.890 42.059 -0.071 0.000 1.129 90 L HN 0.629 nan 8.230 nan 0.000 0.448 91 K N 0.824 120.957 120.400 -0.445 0.000 2.057 91 K HA -0.072 4.248 4.320 0.000 0.000 0.206 91 K C -0.393 175.910 176.600 -0.495 0.000 1.050 91 K CA 1.304 57.036 56.287 -0.924 0.000 0.935 91 K CB 0.284 32.410 32.500 -0.623 0.000 0.715 91 K HN 0.743 nan 8.250 nan 0.000 0.439 92 D N -1.265 118.974 120.400 -0.268 0.000 2.552 92 D HA 0.194 4.834 4.640 0.000 0.000 0.239 92 D C -2.654 173.580 176.300 -0.111 0.000 1.139 92 D CA -1.811 52.093 54.000 -0.160 0.000 0.914 92 D CB 1.442 42.171 40.800 -0.118 0.000 1.461 92 D HN -0.238 nan 8.370 nan 0.000 0.462 93 P HA -0.064 nan 4.420 nan 0.000 0.208 93 P C -0.417 176.849 177.300 -0.056 0.000 1.341 93 P CA 0.732 63.800 63.100 -0.054 0.000 1.235 93 P CB -0.198 31.479 31.700 -0.040 0.000 1.764 94 Q N -0.052 119.708 119.800 -0.066 0.000 2.204 94 Q HA 0.022 4.363 4.340 0.000 0.000 0.209 94 Q C 0.770 176.726 176.000 -0.073 0.000 0.861 94 Q CA -0.099 55.663 55.803 -0.070 0.000 0.971 94 Q CB 0.344 29.033 28.738 -0.081 0.000 1.095 94 Q HN 0.297 nan 8.270 nan 0.000 0.486 95 D N 0.951 121.313 120.400 -0.064 0.000 2.149 95 D HA -0.139 4.501 4.640 0.000 0.000 0.201 95 D C 1.447 177.706 176.300 -0.068 0.000 0.972 95 D CA 0.956 54.912 54.000 -0.074 0.000 0.835 95 D CB 0.350 41.129 40.800 -0.034 0.000 0.966 95 D HN 0.236 nan 8.370 nan 0.000 0.476 96 E N 0.572 120.741 120.200 -0.051 0.000 2.152 96 E HA -0.117 4.233 4.350 0.000 0.000 0.192 96 E C 1.798 178.371 176.600 -0.045 0.000 0.983 96 E CA 1.221 57.596 56.400 -0.043 0.000 0.818 96 E CB -0.798 28.881 29.700 -0.034 0.000 0.758 96 E HN 0.592 nan 8.360 nan 0.000 0.467 97 D N 2.176 122.547 120.400 -0.048 0.000 2.310 97 D HA -0.105 4.535 4.640 0.000 0.000 0.212 97 D C 1.272 177.544 176.300 -0.047 0.000 0.965 97 D CA 1.136 55.109 54.000 -0.044 0.000 0.879 97 D CB -0.338 40.436 40.800 -0.043 0.000 0.921 97 D HN 0.251 nan 8.370 nan 0.000 0.510 118 P HA 0.203 nan 4.420 nan 0.000 0.263 118 P C -0.674 176.646 177.300 0.034 0.000 1.195 118 P CA 0.142 63.269 63.100 0.045 0.000 0.762 118 P CB 0.923 32.653 31.700 0.050 0.000 0.799 119 K N 2.041 122.475 120.400 0.057 0.000 2.098 119 K HA 0.191 4.511 4.320 0.000 0.000 0.244 119 K C 0.201 176.801 176.600 0.001 0.000 1.014 119 K CA -0.774 55.482 56.287 -0.052 0.000 0.917 119 K CB -0.013 32.430 32.500 -0.094 0.000 1.072 119 K HN 0.413 nan 8.250 nan 0.000 0.477 120 Y N -0.236 119.994 120.300 -0.116 0.000 3.389 120 Y HA -0.250 4.301 4.550 0.001 0.000 0.213 120 Y C 1.095 177.011 175.900 0.026 0.000 1.272 120 Y CA 0.451 58.423 58.100 -0.213 0.000 1.444 120 Y CB -2.175 35.848 38.460 -0.728 0.000 1.445 120 Y HN 0.590 nan 8.280 nan 0.000 0.583 121 Q N -1.026 118.852 119.800 0.129 0.000 2.339 121 Q HA 0.169 4.510 4.340 0.000 0.000 0.205 121 Q C 0.312 176.451 176.000 0.231 0.000 0.925 121 Q CA 0.761 56.672 55.803 0.181 0.000 0.898 121 Q CB 0.722 29.505 28.738 0.075 0.000 1.013 121 Q HN 0.254 nan 8.270 nan 0.000 0.504 122 V N 2.082 122.076 119.914 0.135 0.000 2.318 122 V HA 0.108 4.228 4.120 0.000 0.000 0.271 122 V C -0.852 175.303 176.094 0.102 0.000 1.030 122 V CA -0.660 61.703 62.300 0.105 0.000 0.844 122 V CB 0.178 32.017 31.823 0.026 0.000 1.015 122 V HN 0.141 nan 8.190 nan 0.000 0.460 123 Y N 6.631 126.921 120.300 -0.017 0.000 2.336 123 Y HA 0.565 5.115 4.550 0.000 0.000 0.335 123 Y C 0.307 176.162 175.900 -0.075 0.000 1.046 123 Y CA -1.097 56.939 58.100 -0.106 0.000 1.198 123 Y CB 0.670 39.075 38.460 -0.091 0.000 1.182 123 Y HN 0.512 nan 8.280 nan 0.000 0.502 124 R N 6.246 126.491 120.500 -0.424 0.000 2.476 124 R HA 0.340 4.680 4.340 0.000 0.000 0.305 124 R C -0.904 174.978 176.300 -0.696 0.000 0.965 124 R CA -1.003 54.797 56.100 -0.499 0.000 0.867 124 R CB 2.102 32.261 30.300 -0.235 0.000 1.176 124 R HN 0.706 nan 8.270 nan 0.000 0.447 125 R N 2.966 123.014 120.500 -0.753 0.000 2.221 125 R HA 0.360 4.700 4.340 0.000 0.000 0.327 125 R C -1.056 174.960 176.300 -0.473 0.000 1.033 125 R CA -0.298 55.426 56.100 -0.627 0.000 0.887 125 R CB 0.921 30.889 30.300 -0.555 0.000 1.057 125 R HN 0.287 nan 8.270 nan 0.000 0.455 126 V N 6.734 126.351 119.914 -0.494 0.000 2.588 126 V HA 0.335 4.455 4.120 0.000 0.000 0.304 126 V C -0.269 175.586 176.094 -0.399 0.000 1.042 126 V CA -0.850 61.145 62.300 -0.508 0.000 0.877 126 V CB 1.903 33.206 31.823 -0.868 0.000 0.996 126 V HN 0.708 nan 8.190 nan 0.000 0.425 127 L N 4.965 126.011 121.223 -0.294 0.000 2.255 127 L HA 0.468 4.808 4.340 0.000 0.000 0.289 127 L C -0.309 176.459 176.870 -0.169 0.000 1.046 127 L CA -0.533 54.185 54.840 -0.203 0.000 0.816 127 L CB 1.568 43.532 42.059 -0.158 0.000 1.197 127 L HN 0.387 nan 8.230 nan 0.000 0.427 128 V N 3.662 123.509 119.914 -0.111 0.000 2.408 128 V HA 0.737 4.857 4.120 0.000 0.000 0.267 128 V C 0.676 176.779 176.094 0.015 0.000 1.047 128 V CA 0.066 62.364 62.300 -0.005 0.000 0.937 128 V CB 0.639 32.526 31.823 0.106 0.000 0.999 128 V HN 0.949 nan 8.190 nan 0.000 0.472 129 G N 3.342 112.056 108.800 -0.142 0.000 2.488 129 G HA2 0.575 4.535 3.960 0.000 0.000 0.301 129 G HA3 0.575 4.535 3.960 0.000 0.000 0.301 129 G C -0.108 174.386 174.900 -0.676 0.000 1.339 129 G CA 0.109 44.885 45.100 -0.541 0.000 0.803 129 G HN 0.740 nan 8.290 nan 0.000 0.482 130 A N -0.775 121.527 122.820 -0.864 0.000 2.390 130 A HA 0.424 4.744 4.320 0.000 0.000 0.232 130 A C 1.086 178.522 177.584 -0.247 0.000 1.233 130 A CA 0.031 51.769 52.037 -0.500 0.000 0.907 130 A CB 0.149 18.865 19.000 -0.472 0.000 0.967 130 A HN 0.364 nan 8.150 nan 0.000 0.512 131 R N 0.719 121.083 120.500 -0.225 0.000 2.825 131 R HA 0.226 4.566 4.340 0.000 0.000 0.261 131 R C 1.154 177.385 176.300 -0.116 0.000 1.341 131 R CA 0.121 56.141 56.100 -0.133 0.000 1.353 131 R CB 0.523 30.757 30.300 -0.109 0.000 1.191 131 R HN 0.302 nan 8.270 nan 0.000 0.590 132 V N -0.750 119.105 119.914 -0.098 0.000 2.913 132 V HA -0.166 3.954 4.120 0.000 0.000 0.260 132 V C 1.834 177.892 176.094 -0.060 0.000 1.098 132 V CA 1.459 63.713 62.300 -0.076 0.000 1.121 132 V CB -0.263 31.526 31.823 -0.057 0.000 0.714 132 V HN 0.589 nan 8.190 nan 0.000 0.487 133 E N 1.828 121.995 120.200 -0.055 0.000 2.482 133 E HA -0.162 4.188 4.350 0.000 0.000 0.196 133 E C 1.688 178.259 176.600 -0.049 0.000 1.047 133 E CA 0.749 57.122 56.400 -0.045 0.000 0.869 133 E CB -0.323 29.355 29.700 -0.037 0.000 0.836 133 E HN 0.690 nan 8.360 nan 0.000 0.520 134 R N -0.107 120.357 120.500 -0.060 0.000 2.507 134 R HA 0.240 4.580 4.340 0.000 0.000 0.298 134 R C 0.675 176.931 176.300 -0.074 0.000 0.999 134 R CA 0.321 56.383 56.100 -0.063 0.000 1.082 134 R CB 0.623 30.883 30.300 -0.067 0.000 1.246 134 R HN 0.311 nan 8.270 nan 0.000 0.553 135 G N 1.269 110.025 108.800 -0.073 0.000 2.159 135 G HA2 -0.303 3.657 3.960 0.000 0.000 0.256 135 G HA3 -0.303 3.657 3.960 0.000 0.000 0.256 135 G C -0.096 174.745 174.900 -0.098 0.000 0.977 135 G CA -0.045 45.006 45.100 -0.081 0.000 0.652 135 G HN 0.408 nan 8.290 nan 0.000 0.531 136 E N -0.458 119.679 120.200 -0.106 0.000 2.373 136 E HA 0.601 4.951 4.350 0.000 0.000 0.263 136 E C 0.219 176.757 176.600 -0.104 0.000 1.073 136 E CA -0.197 56.127 56.400 -0.126 0.000 0.894 136 E CB 0.933 30.535 29.700 -0.163 0.000 1.008 136 E HN 0.308 nan 8.360 nan 0.000 0.420 137 L N 3.087 124.256 121.223 -0.089 0.000 2.372 137 L HA 0.217 4.557 4.340 0.000 0.000 0.274 137 L C 0.894 177.764 176.870 0.000 0.000 0.988 137 L CA -0.387 54.434 54.840 -0.031 0.000 0.833 137 L CB 1.179 43.244 42.059 0.010 0.000 1.236 137 L HN 0.542 nan 8.230 nan 0.000 0.410 138 L N 1.562 122.788 121.223 0.005 0.000 2.191 138 L HA -0.069 4.271 4.340 0.000 0.000 0.212 138 L C 0.905 177.843 176.870 0.113 0.000 1.103 138 L CA 1.471 56.344 54.840 0.055 0.000 0.769 138 L CB -0.117 41.973 42.059 0.051 0.000 0.908 138 L HN 0.654 nan 8.230 nan 0.000 0.438 139 Q N -1.157 118.708 119.800 0.109 0.000 2.389 139 Q HA 0.345 4.685 4.340 0.000 0.000 0.277 139 Q C -1.916 174.204 176.000 0.200 0.000 1.082 139 Q CA -0.667 55.217 55.803 0.136 0.000 0.810 139 Q CB 2.611 31.395 28.738 0.077 0.000 1.374 139 Q HN -0.005 nan 8.270 nan 0.000 0.422 140 Y N 0.236 120.582 120.300 0.076 0.000 2.521 140 Y HA 0.377 4.928 4.550 0.001 0.000 0.328 140 Y C -1.747 174.208 175.900 0.091 0.000 1.151 140 Y CA -0.317 57.805 58.100 0.038 0.000 1.054 140 Y CB 2.301 40.748 38.460 -0.022 0.000 1.338 140 Y HN 0.545 nan 8.280 nan 0.000 0.453 141 T N 5.218 119.309 114.554 -0.772 0.000 2.786 141 T HA 0.463 4.813 4.350 0.000 0.000 0.283 141 T C -1.191 173.140 174.700 -0.615 0.000 0.992 141 T CA -0.557 61.277 62.100 -0.444 0.000 0.954 141 T CB 1.047 69.733 68.868 -0.304 0.000 0.934 141 T HN 0.430 nan 8.240 nan 0.000 0.440 142 V N 7.202 126.990 119.914 -0.211 0.000 2.408 142 V HA 0.264 4.384 4.120 0.000 0.000 0.267 142 V C -2.094 173.844 176.094 -0.260 0.000 1.047 142 V CA -1.956 60.190 62.300 -0.256 0.000 0.937 142 V CB 0.596 32.108 31.823 -0.519 0.000 0.999 142 V HN 0.672 nan 8.190 nan 0.000 0.472 143 P HA 0.170 nan 4.420 nan 0.000 0.271 143 P C 0.462 177.698 177.300 -0.107 0.000 1.216 143 P CA 0.112 63.127 63.100 -0.141 0.000 0.776 143 P CB 0.563 32.193 31.700 -0.116 0.000 0.881 144 G N 1.526 110.299 108.800 -0.045 0.000 2.321 144 G HA2 0.285 4.246 3.960 0.000 0.000 0.237 144 G HA3 0.285 4.246 3.960 0.000 0.000 0.237 144 G C 1.051 175.970 174.900 0.031 0.000 1.282 144 G CA 0.396 45.506 45.100 0.018 0.000 0.886 144 G HN 0.872 nan 8.290 nan 0.000 0.528 145 G N 0.636 109.496 108.800 0.100 0.000 2.194 145 G HA2 0.148 4.108 3.960 0.000 0.000 0.236 145 G HA3 0.148 4.108 3.960 0.000 0.000 0.236 145 G C 0.719 175.738 174.900 0.198 0.000 0.987 145 G CA 0.552 45.736 45.100 0.140 0.000 0.635 145 G HN 2.003 nan 8.290 nan 0.000 0.520 146 A N 0.298 123.199 122.820 0.134 0.000 2.440 146 A HA 0.675 4.995 4.320 0.000 0.000 0.251 146 A C 0.481 178.265 177.584 0.334 0.000 1.089 146 A CA -0.002 52.140 52.037 0.176 0.000 0.779 146 A CB 0.215 19.207 19.000 -0.013 0.000 1.022 146 A HN 0.768 nan 8.150 nan 0.000 0.492 147 I N 3.366 124.095 120.570 0.264 0.000 2.337 147 I HA 0.398 4.568 4.170 0.000 0.000 0.291 147 I C -0.398 175.816 176.117 0.162 0.000 1.046 147 I CA 0.258 61.602 61.300 0.073 0.000 1.324 147 I CB -0.066 37.715 38.000 -0.366 0.000 1.409 147 I HN 0.636 nan 8.210 nan 0.000 0.494 148 F N 4.331 124.183 119.950 -0.163 0.000 2.662 148 F HA 0.976 5.503 4.527 0.001 0.000 0.312 148 F C -0.290 175.417 175.800 -0.155 0.000 1.113 148 F CA -1.055 56.859 58.000 -0.143 0.000 0.951 148 F CB 1.218 40.146 39.000 -0.120 0.000 1.344 148 F HN 0.426 nan 8.300 nan 0.000 0.462 149 G N -0.058 108.712 108.800 -0.050 0.000 2.645 149 G HA2 0.676 4.636 3.960 0.000 0.000 0.292 149 G HA3 0.676 4.636 3.960 0.000 0.000 0.292 149 G C -1.950 172.958 174.900 0.014 0.000 1.415 149 G CA -0.485 44.569 45.100 -0.076 0.000 0.785 149 G HN 1.441 nan 8.290 nan 0.000 0.483 150 S N -1.439 114.268 115.700 0.011 0.000 2.588 150 S HA 0.898 5.368 4.470 0.000 0.000 0.275 150 S C -0.450 174.192 174.600 0.070 0.000 1.130 150 S CA 0.282 58.530 58.200 0.080 0.000 0.855 150 S CB 1.813 65.056 63.200 0.073 0.000 1.116 150 S HN 2.206 nan 8.310 nan 0.000 0.472 151 S N 0.089 115.870 115.700 0.134 0.000 2.596 151 S HA 0.815 5.285 4.470 0.000 0.000 0.270 151 S C -1.492 173.183 174.600 0.125 0.000 1.155 151 S CA -0.766 57.494 58.200 0.101 0.000 0.827 151 S CB 1.075 64.309 63.200 0.057 0.000 1.130 151 S HN 1.258 nan 8.310 nan 0.000 0.467 152 V N 0.971 120.946 119.914 0.102 0.000 2.656 152 V HA 0.843 4.963 4.120 0.000 0.000 0.307 152 V C 0.548 176.684 176.094 0.070 0.000 1.051 152 V CA -0.560 61.792 62.300 0.087 0.000 0.893 152 V CB 1.441 33.321 31.823 0.095 0.000 0.999 152 V HN 1.361 nan 8.190 nan 0.000 0.426 153 A N 2.690 125.541 122.820 0.053 0.000 2.407 153 A HA 0.672 4.992 4.320 0.000 0.000 0.248 153 A C 1.335 178.946 177.584 0.045 0.000 1.082 153 A CA 0.480 52.544 52.037 0.044 0.000 0.785 153 A CB 0.663 19.680 19.000 0.028 0.000 1.020 153 A HN 1.418 nan 8.150 nan 0.000 0.489 154 A N 1.729 124.575 122.820 0.044 0.000 1.874 154 A HA 0.407 4.727 4.320 0.000 0.000 0.214 154 A C 1.210 178.818 177.584 0.039 0.000 1.189 154 A CA 2.069 54.134 52.037 0.047 0.000 0.615 154 A CB -0.811 18.216 19.000 0.044 0.000 0.830 154 A HN 1.228 nan 8.150 nan 0.000 0.443 155 D N -3.370 117.049 120.400 0.031 0.000 2.727 155 D HA 0.585 5.225 4.640 0.000 0.000 0.264 155 D C 0.614 176.924 176.300 0.018 0.000 1.101 155 D CA -0.061 53.954 54.000 0.025 0.000 1.122 155 D CB 0.095 40.909 40.800 0.023 0.000 1.390 155 D HN 1.730 nan 8.370 nan 0.000 0.606 156 G N -2.212 106.596 108.800 0.013 0.000 2.750 156 G HA2 0.287 4.247 3.960 0.000 0.000 0.228 156 G HA3 0.287 4.247 3.960 0.000 0.000 0.228 156 G C 1.367 176.269 174.900 0.003 0.000 1.367 156 G CA 1.228 46.332 45.100 0.007 0.000 0.871 156 G HN 1.950 nan 8.290 nan 0.000 0.560 157 A N -1.317 121.501 122.820 -0.004 0.000 1.986 157 A HA 0.017 4.337 4.320 0.000 0.000 0.220 157 A C 1.858 179.435 177.584 -0.013 0.000 1.171 157 A CA 2.710 54.741 52.037 -0.010 0.000 0.640 157 A CB -0.389 18.601 19.000 -0.017 0.000 0.811 157 A HN 0.733 nan 8.150 nan 0.000 0.451 158 D N -1.134 119.258 120.400 -0.012 0.000 2.340 158 D HA 0.273 4.913 4.640 0.000 0.000 0.220 158 D C 0.793 177.092 176.300 -0.002 0.000 1.039 158 D CA 0.971 54.963 54.000 -0.014 0.000 0.866 158 D CB 0.215 41.005 40.800 -0.017 0.000 0.913 158 D HN 0.363 nan 8.370 nan 0.000 0.523 159 G N -0.441 108.363 108.800 0.006 0.000 4.566 159 G HA2 0.450 4.410 3.960 0.000 0.000 0.307 159 G HA3 0.450 4.410 3.960 0.000 0.000 0.307 159 G C 0.456 175.370 174.900 0.023 0.000 1.383 159 G CA -0.211 44.900 45.100 0.018 0.000 0.910 159 G HN 0.147 nan 8.290 nan 0.000 0.538 160 Q N -0.321 119.490 119.800 0.018 0.000 2.442 160 Q HA 0.620 4.960 4.340 0.000 0.000 0.228 160 Q C 2.313 178.342 176.000 0.048 0.000 0.902 160 Q CA 1.493 57.313 55.803 0.028 0.000 0.933 160 Q CB 0.133 28.884 28.738 0.020 0.000 1.071 160 Q HN 0.908 nan 8.270 nan 0.000 0.562 161 A N -0.746 122.097 122.820 0.039 0.000 2.081 161 A HA 0.481 4.801 4.320 0.000 0.000 0.214 161 A C 2.124 179.833 177.584 0.207 0.000 1.158 161 A CA 1.441 53.536 52.037 0.096 0.000 0.724 161 A CB -0.148 18.838 19.000 -0.022 0.000 0.826 161 A HN 1.697 nan 8.150 nan 0.000 0.463 162 G N -2.255 106.628 108.800 0.138 0.000 2.176 162 G HA2 -0.264 3.696 3.960 0.000 0.000 0.253 162 G HA3 -0.264 3.696 3.960 0.000 0.000 0.253 162 G C 0.071 175.144 174.900 0.288 0.000 0.979 162 G CA 0.944 46.159 45.100 0.193 0.000 0.641 162 G HN 1.846 nan 8.290 nan 0.000 0.530 163 Y N -2.399 117.960 120.300 0.097 0.000 2.750 163 Y HA 0.769 5.319 4.550 0.000 0.000 0.335 163 Y C -0.654 175.307 175.900 0.101 0.000 1.252 163 Y CA -0.870 57.290 58.100 0.100 0.000 1.064 163 Y CB 0.874 39.398 38.460 0.107 0.000 1.321 163 Y HN 0.737 nan 8.280 nan 0.000 0.451 164 S N 1.938 117.677 115.700 0.065 0.000 2.720 164 S HA 0.574 5.044 4.470 0.000 0.000 0.278 164 S C -2.255 172.430 174.600 0.141 0.000 1.172 164 S CA -0.558 57.621 58.200 -0.035 0.000 1.019 164 S CB 0.946 64.194 63.200 0.079 0.000 1.049 164 S HN 0.911 nan 8.310 nan 0.000 0.483 165 L N 7.316 128.559 121.223 0.035 0.000 2.289 165 L HA 0.879 5.219 4.340 0.000 0.000 0.285 165 L C -0.484 176.354 176.870 -0.053 0.000 1.049 165 L CA -0.169 54.651 54.840 -0.034 0.000 0.804 165 L CB 1.408 43.254 42.059 -0.354 0.000 1.195 165 L HN 0.586 nan 8.230 nan 0.000 0.428 166 V N 0.928 120.910 119.914 0.113 0.000 3.167 166 V HA 0.782 4.902 4.120 0.000 0.000 0.310 166 V C -0.347 175.844 176.094 0.163 0.000 1.207 166 V CA -0.664 61.673 62.300 0.061 0.000 1.059 166 V CB 1.714 33.674 31.823 0.229 0.000 1.079 166 V HN 0.754 nan 8.190 nan 0.000 0.446 167 S N -0.258 115.415 115.700 -0.045 0.000 2.501 167 S HA 0.735 5.206 4.470 0.000 0.000 0.301 167 S C -0.657 173.831 174.600 -0.186 0.000 1.096 167 S CA -0.389 57.804 58.200 -0.011 0.000 1.063 167 S CB 1.275 64.519 63.200 0.073 0.000 1.042 167 S HN 0.989 nan 8.310 nan 0.000 0.494 168 C N 3.065 122.195 119.300 -0.283 0.000 2.417 168 C HA 0.659 5.119 4.460 0.000 0.000 0.324 168 C C -0.268 174.569 174.990 -0.256 0.000 1.240 168 C CA -0.827 57.909 59.018 -0.469 0.000 1.632 168 C CB -0.143 27.110 27.740 -0.812 0.000 2.241 168 C HN 0.763 nan 8.230 nan 0.000 0.499 169 I N 2.711 123.168 120.570 -0.188 0.000 2.418 169 I HA 0.420 4.590 4.170 0.000 0.000 0.287 169 I C -0.629 175.480 176.117 -0.013 0.000 1.008 169 I CA -0.412 60.851 61.300 -0.062 0.000 1.104 169 I CB 1.454 39.427 38.000 -0.045 0.000 1.264 169 I HN 0.304 nan 8.210 nan 0.000 0.438 170 V N 4.559 124.507 119.914 0.056 0.000 2.394 170 V HA 0.546 4.667 4.120 0.000 0.000 0.282 170 V C 0.043 176.227 176.094 0.150 0.000 1.031 170 V CA -0.335 62.035 62.300 0.118 0.000 0.881 170 V CB 1.472 33.417 31.823 0.203 0.000 0.982 170 V HN 0.789 nan 8.190 nan 0.000 0.451 171 S N 5.989 121.764 115.700 0.125 0.000 2.649 171 S HA 0.604 5.074 4.470 0.000 0.000 0.274 171 S C -2.895 171.761 174.600 0.094 0.000 1.176 171 S CA -1.020 57.260 58.200 0.134 0.000 0.988 171 S CB 2.078 65.361 63.200 0.137 0.000 1.071 171 S HN 0.521 nan 8.310 nan 0.000 0.478 172 P HA 0.246 nan 4.420 nan 0.000 0.269 172 P C 0.451 177.821 177.300 0.116 0.000 1.217 172 P CA -0.027 63.134 63.100 0.102 0.000 0.783 172 P CB 0.251 31.990 31.700 0.066 0.000 0.898 173 G N 0.777 109.654 108.800 0.128 0.000 2.664 173 G HA2 0.153 4.114 3.960 0.000 0.000 0.242 173 G HA3 0.153 4.114 3.960 0.000 0.000 0.242 173 G C -0.720 174.276 174.900 0.160 0.000 1.225 173 G CA -0.390 44.806 45.100 0.160 0.000 0.849 173 G HN 0.413 nan 8.290 nan 0.000 0.581 174 F N 0.833 120.807 119.950 0.040 0.000 2.471 174 F HA 0.377 4.904 4.527 0.000 0.000 0.353 174 F C 0.216 176.009 175.800 -0.012 0.000 1.113 174 F CA -0.019 57.980 58.000 -0.002 0.000 1.262 174 F CB 1.031 39.992 39.000 -0.065 0.000 1.146 174 F HN 0.349 nan 8.300 nan 0.000 0.578 175 D N 4.459 124.367 120.400 -0.820 0.000 2.966 175 D HA 0.054 4.694 4.640 0.000 0.000 0.222 175 D C -0.093 175.754 176.300 -0.756 0.000 1.292 175 D CA -0.350 53.344 54.000 -0.510 0.000 0.907 175 D CB 0.940 41.634 40.800 -0.178 0.000 1.621 175 D HN 0.538 nan 8.370 nan 0.000 0.557 176 Y N 2.113 122.173 120.300 -0.401 0.000 2.483 176 Y HA -0.053 4.497 4.550 0.000 0.000 0.291 176 Y C 2.358 178.223 175.900 -0.058 0.000 1.143 176 Y CA 0.994 58.977 58.100 -0.195 0.000 1.289 176 Y CB 0.070 38.514 38.460 -0.028 0.000 0.983 176 Y HN 0.309 nan 8.280 nan 0.000 0.556 177 R N -0.113 120.410 120.500 0.038 0.000 2.193 177 R HA -0.123 4.217 4.340 0.000 0.000 0.229 177 R C 0.463 176.774 176.300 0.019 0.000 1.110 177 R CA 1.397 57.519 56.100 0.036 0.000 0.988 177 R CB -0.095 30.211 30.300 0.011 0.000 0.871 177 R HN 0.348 nan 8.270 nan 0.000 0.458 178 D N -0.603 119.771 120.400 -0.043 0.000 2.388 178 D HA -0.010 4.630 4.640 0.000 0.000 0.221 178 D C -0.653 175.694 176.300 0.079 0.000 1.133 178 D CA 0.126 54.120 54.000 -0.010 0.000 0.831 178 D CB 0.101 40.866 40.800 -0.059 0.000 0.962 178 D HN 0.031 nan 8.370 nan 0.000 0.502 179 F N 2.136 122.055 119.950 -0.051 0.000 2.361 179 F HA 0.296 4.823 4.527 -0.000 0.000 0.364 179 F C -0.111 175.733 175.800 0.072 0.000 1.117 179 F CA -1.006 57.042 58.000 0.081 0.000 1.071 179 F CB 1.051 40.163 39.000 0.187 0.000 1.188 179 F HN -0.303 nan 8.300 nan 0.000 0.464 180 E N 6.472 126.438 120.200 -0.391 0.000 2.176 180 E HA 0.478 4.829 4.350 0.000 0.000 0.267 180 E C -1.700 174.384 176.600 -0.860 0.000 0.893 180 E CA -0.909 55.169 56.400 -0.537 0.000 0.761 180 E CB 1.505 30.950 29.700 -0.426 0.000 1.133 180 E HN 0.690 nan 8.360 nan 0.000 0.409 181 I N 4.301 124.413 120.570 -0.765 0.000 2.562 181 I HA 0.482 4.652 4.170 0.000 0.000 0.301 181 I C -1.521 174.272 176.117 -0.540 0.000 1.003 181 I CA -0.458 60.525 61.300 -0.528 0.000 1.127 181 I CB 0.889 38.764 38.000 -0.208 0.000 1.304 181 I HN 0.527 nan 8.210 nan 0.000 0.446 182 F N 3.160 123.128 119.950 0.030 0.000 2.575 182 F HA 0.730 5.257 4.527 0.000 0.000 0.330 182 F C 0.369 176.219 175.800 0.085 0.000 1.056 182 F CA -0.487 57.533 58.000 0.034 0.000 0.964 182 F CB 2.035 41.042 39.000 0.012 0.000 1.258 182 F HN 0.486 nan 8.300 nan 0.000 0.484 183 T N -2.566 112.140 114.554 0.254 0.000 2.916 183 T HA 0.325 4.675 4.350 0.000 0.000 0.292 183 T C 0.263 175.041 174.700 0.131 0.000 1.064 183 T CA -0.744 61.461 62.100 0.175 0.000 1.011 183 T CB 1.896 70.825 68.868 0.102 0.000 1.152 183 T HN 0.648 nan 8.240 nan 0.000 0.510 184 Q N 0.483 120.341 119.800 0.096 0.000 2.050 184 Q HA -0.050 4.290 4.340 0.000 0.000 0.202 184 Q C 2.552 178.572 176.000 0.034 0.000 0.980 184 Q CA 1.716 57.553 55.803 0.057 0.000 0.840 184 Q CB -0.504 28.262 28.738 0.047 0.000 0.898 184 Q HN 0.903 nan 8.270 nan 0.000 0.424 185 A N 0.683 123.522 122.820 0.032 0.000 2.015 185 A HA -0.233 4.087 4.320 0.000 0.000 0.219 185 A C 1.955 179.542 177.584 0.004 0.000 1.163 185 A CA 1.374 53.418 52.037 0.013 0.000 0.646 185 A CB -0.421 18.586 19.000 0.011 0.000 0.806 185 A HN 0.409 nan 8.150 nan 0.000 0.448 186 Q N -0.298 119.517 119.800 0.025 0.000 2.020 186 Q HA -0.067 4.273 4.340 0.000 0.000 0.198 186 Q C 1.938 177.927 176.000 -0.019 0.000 0.974 186 Q CA 1.331 57.148 55.803 0.024 0.000 0.829 186 Q CB -0.183 28.606 28.738 0.085 0.000 0.894 186 Q HN 0.648 nan 8.270 nan 0.000 0.433 187 L N 0.123 121.344 121.223 -0.004 0.000 2.109 187 L HA -0.134 4.206 4.340 0.000 0.000 0.207 187 L C 2.581 179.397 176.870 -0.089 0.000 1.086 187 L CA 0.416 55.217 54.840 -0.066 0.000 0.760 187 L CB -0.323 41.717 42.059 -0.032 0.000 0.910 187 L HN 0.343 nan 8.230 nan 0.000 0.437 188 M N -0.489 119.084 119.600 -0.044 0.000 2.267 188 M HA -0.176 4.304 4.480 0.000 0.000 0.263 188 M C 2.131 178.383 176.300 -0.080 0.000 1.063 188 M CA 1.461 56.734 55.300 -0.044 0.000 1.090 188 M CB -0.897 31.691 32.600 -0.021 0.000 1.392 188 M HN 0.233 nan 8.290 nan 0.000 0.422 189 E N -0.102 120.038 120.200 -0.100 0.000 2.106 189 E HA -0.053 4.297 4.350 0.000 0.000 0.192 189 E C 2.207 178.689 176.600 -0.197 0.000 0.984 189 E CA 0.994 57.325 56.400 -0.116 0.000 0.806 189 E CB -0.010 29.635 29.700 -0.092 0.000 0.750 189 E HN 0.506 nan 8.360 nan 0.000 0.458 190 L N -0.961 120.045 121.223 -0.361 0.000 2.286 190 L HA -0.001 4.339 4.340 0.000 0.000 0.203 190 L C 0.325 176.785 176.870 -0.683 0.000 1.068 190 L CA 0.513 54.948 54.840 -0.675 0.000 0.811 190 L CB 0.228 41.564 42.059 -1.206 0.000 0.989 190 L HN 0.062 nan 8.230 nan 0.000 0.467 191 Y N -0.484 119.790 120.300 -0.043 0.000 2.562 191 Y HA 0.296 4.846 4.550 0.000 0.000 0.363 191 Y C -1.800 174.064 175.900 -0.059 0.000 0.991 191 Y CA -2.937 55.144 58.100 -0.031 0.000 1.121 191 Y CB -0.366 38.117 38.460 0.038 0.000 1.159 191 Y HN -0.010 nan 8.280 nan 0.000 0.651 192 P HA -0.169 nan 4.420 nan 0.000 0.229 192 P C 1.212 178.477 177.300 -0.058 0.000 1.160 192 P CA 1.052 64.139 63.100 -0.022 0.000 0.777 192 P CB 0.455 32.135 31.700 -0.033 0.000 0.814 193 Q N -0.087 119.634 119.800 -0.130 0.000 2.297 193 Q HA -0.185 4.155 4.340 0.000 0.000 0.208 193 Q C 0.596 176.424 176.000 -0.287 0.000 0.981 193 Q CA 1.501 57.163 55.803 -0.235 0.000 0.876 193 Q CB -1.318 27.220 28.738 -0.333 0.000 0.921 193 Q HN 0.456 nan 8.270 nan 0.000 0.446 194 H N 0.571 119.637 119.070 -0.007 0.000 2.524 194 H HA 0.231 4.787 4.556 0.000 0.000 0.299 194 H C 1.128 176.403 175.328 -0.089 0.000 1.074 194 H CA 0.181 56.181 56.048 -0.079 0.000 1.115 194 H CB 0.316 30.006 29.762 -0.119 0.000 1.522 194 H HN 0.520 nan 8.280 nan 0.000 0.543 195 E N 1.582 121.794 120.200 0.020 0.000 2.086 195 E HA -0.228 4.122 4.350 0.000 0.000 0.200 195 E C 2.156 178.751 176.600 -0.009 0.000 1.012 195 E CA 1.470 57.873 56.400 0.004 0.000 0.812 195 E CB 0.260 29.958 29.700 -0.003 0.000 0.743 195 E HN 0.439 nan 8.360 nan 0.000 0.453 196 A N 0.629 123.441 122.820 -0.013 0.000 1.858 196 A HA -0.169 4.151 4.320 0.000 0.000 0.216 196 A C 2.467 180.020 177.584 -0.052 0.000 1.190 196 A CA 1.677 53.703 52.037 -0.018 0.000 0.617 196 A CB -1.058 17.943 19.000 0.003 0.000 0.827 196 A HN 0.328 nan 8.150 nan 0.000 0.443 197 V N 0.018 119.853 119.914 -0.132 0.000 2.407 197 V HA -0.204 3.916 4.120 0.000 0.000 0.248 197 V C 2.220 178.229 176.094 -0.142 0.000 1.055 197 V CA 2.123 64.301 62.300 -0.204 0.000 1.049 197 V CB -0.458 31.041 31.823 -0.541 0.000 0.662 197 V HN 0.549 nan 8.190 nan 0.000 0.455 198 I N -0.140 120.374 120.570 -0.093 0.000 2.142 198 I HA -0.252 3.918 4.170 0.000 0.000 0.240 198 I C 2.632 178.732 176.117 -0.027 0.000 1.078 198 I CA 2.110 63.380 61.300 -0.051 0.000 1.343 198 I CB -0.440 37.553 38.000 -0.013 0.000 1.046 198 I HN 0.227 nan 8.210 nan 0.000 0.405 199 K N 0.062 120.452 120.400 -0.017 0.000 2.283 199 K HA -0.223 4.097 4.320 0.000 0.000 0.202 199 K C 2.108 178.705 176.600 -0.006 0.000 1.048 199 K CA 1.031 57.318 56.287 -0.001 0.000 0.948 199 K CB -0.091 32.412 32.500 0.004 0.000 0.742 199 K HN 0.394 nan 8.250 nan 0.000 0.458 200 Q N -0.218 119.562 119.800 -0.034 0.000 2.123 200 Q HA -0.036 4.304 4.340 0.000 0.000 0.196 200 Q C 1.519 177.460 176.000 -0.098 0.000 0.958 200 Q CA 0.914 56.685 55.803 -0.053 0.000 0.841 200 Q CB 0.385 29.088 28.738 -0.058 0.000 0.915 200 Q HN 0.147 nan 8.270 nan 0.000 0.455 201 M N -0.523 118.999 119.600 -0.130 0.000 2.308 201 M HA 0.355 4.835 4.480 0.000 0.000 0.269 201 M C 0.094 176.365 176.300 -0.048 0.000 1.040 201 M CA 0.024 55.213 55.300 -0.186 0.000 1.024 201 M CB 0.735 33.155 32.600 -0.300 0.000 1.465 201 M HN 0.081 nan 8.290 nan 0.000 0.517 202 A N -0.103 122.729 122.820 0.020 0.000 2.303 202 A HA 0.561 4.882 4.320 0.000 0.000 0.317 202 A C -1.017 176.634 177.584 0.112 0.000 1.149 202 A CA -0.447 51.639 52.037 0.082 0.000 0.822 202 A CB 0.313 19.360 19.000 0.077 0.000 1.131 202 A HN 0.250 nan 8.150 nan 0.000 0.493 203 Y N 0.550 120.882 120.300 0.054 0.000 2.712 203 Y HA 0.340 4.890 4.550 0.000 0.000 0.333 203 Y C 1.334 177.220 175.900 -0.024 0.000 1.225 203 Y CA 1.513 59.553 58.100 -0.101 0.000 1.499 203 Y CB 0.254 38.607 38.460 -0.178 0.000 1.288 203 Y HN 0.912 nan 8.280 nan 0.000 0.575 204 E N 0.000 120.303 120.200 0.171 0.000 2.725 204 E HA 0.000 4.350 4.350 0.000 0.000 0.291 204 E CA 0.000 56.457 56.400 0.095 0.000 0.976 204 E CB 0.000 29.745 29.700 0.075 0.000 0.812 204 E HN 0.000 nan 8.360 nan 0.000 0.440