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 2atx_1_B DATA FIRST_RESID 8 DATA SEQUENCE SMAHGPGALM LKCVVVGDGA VGKTCLLMSY ANDAFPEEYV PTVFDHYAVS DATA SEQUENCE VTVGGKQYLL GLYDTAGQED YDRLRPLSYP MTDVFLICFS VVNPASFQNV DATA SEQUENCE KEEWVPELKE YAPNVPFLLI GTQIDLRDDP KTLARLNDMK EKPICVEQGQ DATA SEQUENCE KLAKEIGACC YVECSALTQK GLKTVFDEAI IAILTP 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 8 S HA 0.000 nan 4.470 nan 0.000 0.327 8 S C 0.000 174.564 174.600 -0.060 0.000 1.055 8 S CA 0.000 58.175 58.200 -0.041 0.000 1.107 8 S CB 0.000 63.179 63.200 -0.035 0.000 0.593 9 M N -0.478 119.076 119.600 -0.077 0.000 2.979 9 M HA 0.454 4.933 4.480 -0.002 0.000 0.154 9 M C -0.686 175.532 176.300 -0.136 0.000 0.581 9 M CA 0.562 55.784 55.300 -0.129 0.000 0.989 9 M CB -0.314 32.201 32.600 -0.143 0.000 1.297 9 M HN 0.927 nan 8.290 nan 0.000 0.608 10 A N 1.823 124.523 122.820 -0.201 0.000 2.303 10 A HA 0.593 4.912 4.320 -0.002 0.000 0.217 10 A C -0.114 177.441 177.584 -0.048 0.000 1.205 10 A CA 1.506 53.475 52.037 -0.112 0.000 0.875 10 A CB -0.406 18.555 19.000 -0.065 0.000 0.910 10 A HN 1.519 nan 8.150 nan 0.000 0.501 11 H N -5.149 113.911 119.070 -0.016 0.000 2.932 11 H HA 0.646 5.201 4.556 -0.001 0.000 0.307 11 H C 0.218 175.534 175.328 -0.020 0.000 1.391 11 H CA -0.561 55.476 56.048 -0.019 0.000 1.130 11 H CB 0.266 30.016 29.762 -0.020 0.000 1.836 11 H HN 0.136 nan 8.280 nan 0.000 0.522 12 G N -0.731 108.214 108.800 0.241 0.000 2.574 12 G HA2 0.452 4.411 3.960 -0.002 0.000 0.248 12 G HA3 0.452 4.411 3.960 -0.002 0.000 0.248 12 G C -2.086 172.935 174.900 0.202 0.000 1.422 12 G CA -1.716 43.474 45.100 0.150 0.000 1.051 12 G HN 0.736 nan 8.290 nan 0.000 0.560 13 P HA 0.215 nan 4.420 nan 0.000 0.261 13 P C -0.021 177.281 177.300 0.002 0.000 1.203 13 P CA 0.273 63.400 63.100 0.045 0.000 0.767 13 P CB 0.713 32.420 31.700 0.011 0.000 0.785 14 G N 1.727 110.513 108.800 -0.022 0.000 2.473 14 G HA2 0.742 4.701 3.960 -0.002 0.000 0.321 14 G HA3 0.742 4.701 3.960 -0.002 0.000 0.321 14 G C -1.437 173.422 174.900 -0.069 0.000 1.200 14 G CA -0.598 44.444 45.100 -0.097 0.000 0.963 14 G HN 0.693 nan 8.290 nan 0.000 0.483 15 A N 0.087 122.865 122.820 -0.069 0.000 2.610 15 A HA 0.656 4.975 4.320 -0.002 0.000 0.291 15 A C -0.852 176.714 177.584 -0.029 0.000 1.086 15 A CA -0.748 51.251 52.037 -0.063 0.000 0.677 15 A CB 0.946 19.898 19.000 -0.079 0.000 1.278 15 A HN 1.050 nan 8.150 nan 0.000 0.414 16 L N 1.004 122.217 121.223 -0.016 0.000 2.593 16 L HA 0.106 4.445 4.340 -0.002 0.000 0.287 16 L C 0.497 177.437 176.870 0.117 0.000 1.243 16 L CA 1.047 55.921 54.840 0.057 0.000 0.890 16 L CB 0.113 42.239 42.059 0.111 0.000 1.134 16 L HN 0.743 nan 8.230 nan 0.000 0.502 17 M N 5.449 125.106 119.600 0.094 0.000 2.294 17 M HA 0.489 4.968 4.480 -0.002 0.000 0.335 17 M C -1.442 174.916 176.300 0.098 0.000 1.079 17 M CA -0.583 54.774 55.300 0.095 0.000 0.982 17 M CB 0.939 33.574 32.600 0.059 0.000 1.651 17 M HN 0.409 nan 8.290 nan 0.000 0.437 18 L N 4.209 125.496 121.223 0.106 0.000 2.329 18 L HA 0.572 4.911 4.340 -0.002 0.000 0.279 18 L C -0.586 176.333 176.870 0.081 0.000 1.014 18 L CA -0.740 54.139 54.840 0.064 0.000 0.814 18 L CB 1.901 43.977 42.059 0.029 0.000 1.257 18 L HN 0.627 nan 8.230 nan 0.000 0.424 19 K N 2.182 122.598 120.400 0.027 0.000 2.265 19 K HA 0.492 4.811 4.320 -0.002 0.000 0.267 19 K C -1.362 175.217 176.600 -0.035 0.000 0.994 19 K CA -0.435 55.865 56.287 0.022 0.000 0.860 19 K CB 1.475 33.892 32.500 -0.138 0.000 1.099 19 K HN 0.691 nan 8.250 nan 0.000 0.448 20 C N 5.531 124.885 119.300 0.090 0.000 2.322 20 C HA 0.600 5.059 4.460 -0.002 0.000 0.324 20 C C -0.883 174.175 174.990 0.113 0.000 1.249 20 C CA -0.449 58.599 59.018 0.049 0.000 1.453 20 C CB 0.057 27.889 27.740 0.153 0.000 2.145 20 C HN 0.606 nan 8.230 nan 0.000 0.466 21 V N 6.477 126.358 119.914 -0.055 0.000 2.547 21 V HA 0.573 4.692 4.120 -0.002 0.000 0.299 21 V C -0.112 176.094 176.094 0.187 0.000 1.040 21 V CA -0.449 61.916 62.300 0.108 0.000 0.913 21 V CB 1.852 33.718 31.823 0.071 0.000 0.992 21 V HN 0.707 nan 8.190 nan 0.000 0.449 22 V N 5.137 125.172 119.914 0.201 0.000 2.417 22 V HA 0.670 4.789 4.120 -0.002 0.000 0.291 22 V C -0.135 175.996 176.094 0.061 0.000 1.024 22 V CA -0.394 61.976 62.300 0.117 0.000 0.861 22 V CB 1.620 33.503 31.823 0.100 0.000 0.985 22 V HN 0.780 nan 8.190 nan 0.000 0.436 23 V N 2.037 121.901 119.914 -0.083 0.000 3.102 23 V HA 1.166 5.285 4.120 -0.002 0.000 0.312 23 V C -0.067 175.555 176.094 -0.787 0.000 1.135 23 V CA 0.029 62.117 62.300 -0.354 0.000 1.022 23 V CB 1.757 33.392 31.823 -0.313 0.000 1.056 23 V HN 1.490 nan 8.190 nan 0.000 0.436 24 G N 0.832 108.834 108.800 -1.331 0.000 2.352 24 G HA2 0.329 4.288 3.960 -0.002 0.000 0.302 24 G HA3 0.329 4.288 3.960 -0.002 0.000 0.302 24 G C -1.758 173.022 174.900 -0.201 0.000 1.370 24 G CA -0.568 43.858 45.100 -1.123 0.000 0.918 24 G HN 0.953 nan 8.290 nan 0.000 0.610 25 D N 0.090 120.608 120.400 0.197 0.000 2.449 25 D HA 0.439 5.078 4.640 -0.002 0.000 0.236 25 D C 1.381 177.780 176.300 0.165 0.000 1.149 25 D CA 1.329 55.524 54.000 0.325 0.000 0.878 25 D CB 0.575 41.550 40.800 0.291 0.000 1.198 25 D HN 0.840 nan 8.370 nan 0.000 0.446 26 G N 0.486 109.382 108.800 0.162 0.000 2.187 26 G HA2 0.283 4.242 3.960 -0.002 0.000 0.239 26 G HA3 0.283 4.242 3.960 -0.002 0.000 0.239 26 G C 0.826 175.769 174.900 0.072 0.000 1.200 26 G CA 0.258 45.414 45.100 0.093 0.000 0.888 26 G HN 1.018 nan 8.290 nan 0.000 0.482 27 A N 0.320 123.163 122.820 0.039 0.000 3.080 27 A HA -0.207 4.112 4.320 -0.002 0.000 0.254 27 A C 1.834 179.441 177.584 0.038 0.000 1.277 27 A CA 1.963 54.019 52.037 0.032 0.000 1.065 27 A CB -2.187 16.837 19.000 0.040 0.000 1.160 27 A HN 2.295 nan 8.150 nan 0.000 0.886 28 V N -3.232 116.704 119.914 0.037 0.000 3.306 28 V HA 0.519 4.638 4.120 -0.002 0.000 0.264 28 V C 1.728 177.823 176.094 0.001 0.000 1.149 28 V CA 1.259 63.577 62.300 0.030 0.000 1.143 28 V CB -0.306 31.541 31.823 0.040 0.000 0.767 28 V HN 2.525 nan 8.190 nan 0.000 0.476 29 G N 0.647 109.444 108.800 -0.004 0.000 2.288 29 G HA2 -0.194 3.765 3.960 -0.002 0.000 0.205 29 G HA3 -0.194 3.765 3.960 -0.002 0.000 0.205 29 G C 0.377 175.263 174.900 -0.024 0.000 1.071 29 G CA 0.326 45.424 45.100 -0.002 0.000 0.788 29 G HN 0.505 nan 8.290 nan 0.000 0.491 30 K N -0.634 119.743 120.400 -0.038 0.000 2.007 30 K HA -0.013 4.306 4.320 -0.002 0.000 0.206 30 K C 2.581 179.156 176.600 -0.041 0.000 1.047 30 K CA 1.702 57.968 56.287 -0.036 0.000 0.937 30 K CB -0.289 32.186 32.500 -0.041 0.000 0.718 30 K HN 0.267 nan 8.250 nan 0.000 0.438 31 T N 1.256 115.770 114.554 -0.068 0.000 2.684 31 T HA -0.176 4.173 4.350 -0.002 0.000 0.267 31 T C 2.172 176.747 174.700 -0.208 0.000 1.036 31 T CA 1.291 63.324 62.100 -0.111 0.000 1.148 31 T CB -0.419 68.384 68.868 -0.108 0.000 0.863 31 T HN 0.289 nan 8.240 nan 0.000 0.436 32 C N 0.914 120.100 119.300 -0.189 0.000 2.435 32 C HA 0.110 4.569 4.460 -0.002 0.000 0.279 32 C C 2.651 177.564 174.990 -0.128 0.000 1.321 32 C CA 0.113 58.983 59.018 -0.247 0.000 1.752 32 C CB -1.395 26.223 27.740 -0.203 0.000 1.959 32 C HN 0.575 nan 8.230 nan 0.000 0.500 33 L N 0.425 121.623 121.223 -0.042 0.000 2.017 33 L HA -0.145 4.194 4.340 -0.002 0.000 0.208 33 L C 2.375 179.271 176.870 0.042 0.000 1.073 33 L CA 1.798 56.659 54.840 0.036 0.000 0.745 33 L CB -0.366 41.719 42.059 0.044 0.000 0.894 33 L HN 0.310 nan 8.230 nan 0.000 0.432 34 L N -0.743 120.461 121.223 -0.031 0.000 2.083 34 L HA -0.240 4.099 4.340 -0.002 0.000 0.209 34 L C 2.656 179.283 176.870 -0.405 0.000 1.083 34 L CA 1.508 56.280 54.840 -0.113 0.000 0.752 34 L CB -0.459 41.566 42.059 -0.056 0.000 0.899 34 L HN 0.369 nan 8.230 nan 0.000 0.433 35 M N -1.193 118.044 119.600 -0.603 0.000 2.156 35 M HA -0.168 4.311 4.480 -0.002 0.000 0.264 35 M C 2.632 178.681 176.300 -0.418 0.000 1.067 35 M CA 1.642 56.469 55.300 -0.788 0.000 1.131 35 M CB -0.319 31.833 32.600 -0.747 0.000 1.368 35 M HN 0.205 nan 8.290 nan 0.000 0.416 36 S N -0.257 115.302 115.700 -0.236 0.000 2.382 36 S HA -0.186 4.284 4.470 -0.002 0.000 0.228 36 S C 1.880 176.463 174.600 -0.029 0.000 1.027 36 S CA 1.112 59.264 58.200 -0.079 0.000 0.991 36 S CB -0.325 62.911 63.200 0.060 0.000 0.823 36 S HN 0.512 nan 8.310 nan 0.000 0.469 37 Y N 2.073 122.281 120.300 -0.154 0.000 2.133 37 Y HA 0.085 4.634 4.550 -0.002 0.000 0.287 37 Y C 2.458 178.237 175.900 -0.201 0.000 1.134 37 Y CA 1.283 59.284 58.100 -0.165 0.000 1.133 37 Y CB -1.147 37.120 38.460 -0.321 0.000 0.987 37 Y HN 0.278 nan 8.280 nan 0.000 0.502 38 A N 0.325 122.932 122.820 -0.354 0.000 1.933 38 A HA -0.176 4.143 4.320 -0.002 0.000 0.218 38 A C 1.722 179.119 177.584 -0.311 0.000 1.175 38 A CA 1.916 53.697 52.037 -0.426 0.000 0.628 38 A CB -0.529 18.116 19.000 -0.592 0.000 0.814 38 A HN 0.615 nan 8.150 nan 0.000 0.444 39 N N -0.826 117.716 118.700 -0.264 0.000 2.205 39 N HA 0.059 4.798 4.740 -0.002 0.000 0.201 39 N C -0.305 175.138 175.510 -0.111 0.000 1.128 39 N CA 0.681 53.634 53.050 -0.162 0.000 0.867 39 N CB 0.339 38.731 38.487 -0.158 0.000 0.996 39 N HN 0.402 nan 8.380 nan 0.000 0.503 40 D N 0.463 120.791 120.400 -0.119 0.000 2.737 40 D HA -0.200 4.439 4.640 -0.002 0.000 0.233 40 D C -0.796 175.488 176.300 -0.026 0.000 1.155 40 D CA 0.950 54.913 54.000 -0.062 0.000 0.667 40 D CB -0.865 39.901 40.800 -0.055 0.000 1.060 40 D HN 0.460 nan 8.370 nan 0.000 0.427 41 A N -0.500 122.306 122.820 -0.024 0.000 2.605 41 A HA 0.549 4.868 4.320 -0.002 0.000 0.294 41 A C -1.171 176.442 177.584 0.048 0.000 1.062 41 A CA -0.746 51.303 52.037 0.020 0.000 0.682 41 A CB 0.721 19.724 19.000 0.004 0.000 1.278 41 A HN 0.203 nan 8.150 nan 0.000 0.410 42 F N 2.338 122.250 119.950 -0.063 0.000 2.438 42 F HA 0.565 5.091 4.527 -0.002 0.000 0.356 42 F C -1.985 173.772 175.800 -0.071 0.000 1.099 42 F CA -1.877 56.081 58.000 -0.070 0.000 1.185 42 F CB 1.024 39.992 39.000 -0.054 0.000 1.115 42 F HN 0.285 nan 8.300 nan 0.000 0.526 43 P HA 0.018 nan 4.420 nan 0.000 0.261 43 P C -0.475 176.678 177.300 -0.245 0.000 1.203 43 P CA 0.534 63.416 63.100 -0.363 0.000 0.767 43 P CB 0.379 31.797 31.700 -0.470 0.000 0.785 44 E N 1.386 121.548 120.200 -0.062 0.000 2.538 44 E HA 0.021 4.370 4.350 -0.002 0.000 0.207 44 E C 0.704 177.309 176.600 0.008 0.000 1.002 44 E CA -0.031 56.379 56.400 0.017 0.000 0.952 44 E CB 0.556 30.297 29.700 0.069 0.000 1.031 44 E HN 0.452 nan 8.360 nan 0.000 0.476 45 E N -0.485 119.711 120.200 -0.007 0.000 3.868 45 E HA 0.125 4.474 4.350 -0.002 0.000 0.331 45 E C -0.661 175.969 176.600 0.051 0.000 0.699 45 E CA -0.339 56.086 56.400 0.041 0.000 1.672 45 E CB 0.001 29.735 29.700 0.057 0.000 2.271 45 E HN -0.021 nan 8.360 nan 0.000 0.482 46 Y N 0.970 121.239 120.300 -0.050 0.000 2.360 46 Y HA 0.359 4.908 4.550 -0.002 0.000 0.337 46 Y C -0.759 175.099 175.900 -0.068 0.000 1.039 46 Y CA -0.607 57.465 58.100 -0.047 0.000 1.109 46 Y CB 1.168 39.614 38.460 -0.022 0.000 1.201 46 Y HN -0.117 nan 8.280 nan 0.000 0.458 47 V N 8.269 127.991 119.914 -0.319 0.000 2.407 47 V HA 0.407 4.526 4.120 -0.002 0.000 0.291 47 V C -2.106 173.868 176.094 -0.200 0.000 1.018 47 V CA -1.540 60.621 62.300 -0.231 0.000 0.842 47 V CB 1.071 32.713 31.823 -0.303 0.000 0.996 47 V HN 0.727 nan 8.190 nan 0.000 0.426 48 P HA 0.379 nan 4.420 nan 0.000 0.278 48 P C 0.876 178.166 177.300 -0.017 0.000 1.266 48 P CA -0.344 62.805 63.100 0.083 0.000 0.807 48 P CB 0.939 32.729 31.700 0.150 0.000 1.094 49 T N -0.907 113.636 114.554 -0.018 0.000 2.652 49 T HA -0.015 4.334 4.350 -0.002 0.000 0.267 49 T C 0.860 175.469 174.700 -0.152 0.000 1.039 49 T CA 1.055 63.078 62.100 -0.128 0.000 1.153 49 T CB -0.312 68.417 68.868 -0.232 0.000 0.863 49 T HN 0.213 nan 8.240 nan 0.000 0.428 50 V N 2.061 121.918 119.914 -0.095 0.000 2.443 50 V HA 0.413 4.532 4.120 -0.002 0.000 0.293 50 V C -0.599 175.521 176.094 0.044 0.000 1.021 50 V CA -1.286 60.981 62.300 -0.055 0.000 0.848 50 V CB 1.289 33.057 31.823 -0.090 0.000 0.998 50 V HN 0.325 nan 8.190 nan 0.000 0.424 51 F N 4.050 123.937 119.950 -0.105 0.000 2.595 51 F HA 0.203 4.729 4.527 -0.002 0.000 0.359 51 F C 0.836 176.549 175.800 -0.145 0.000 1.147 51 F CA -0.100 57.835 58.000 -0.108 0.000 1.341 51 F CB 0.407 39.337 39.000 -0.116 0.000 1.104 51 F HN 0.530 nan 8.300 nan 0.000 0.603 52 D N 3.472 123.466 120.400 -0.677 0.000 2.357 52 D HA 0.038 4.677 4.640 -0.002 0.000 0.242 52 D C 0.084 175.966 176.300 -0.696 0.000 1.153 52 D CA 0.120 53.781 54.000 -0.565 0.000 0.918 52 D CB 0.228 40.791 40.800 -0.396 0.000 1.181 52 D HN 0.421 nan 8.370 nan 0.000 0.435 53 H N 0.920 119.776 119.070 -0.356 0.000 2.928 53 H HA 0.107 4.662 4.556 -0.002 0.000 0.338 53 H C -0.515 174.630 175.328 -0.304 0.000 1.047 53 H CA 0.534 56.332 56.048 -0.417 0.000 1.435 53 H CB 0.364 29.846 29.762 -0.468 0.000 1.428 53 H HN 0.395 nan 8.280 nan 0.000 0.590 54 Y N 0.097 120.223 120.300 -0.290 0.000 2.597 54 Y HA 0.500 5.050 4.550 -0.001 0.000 0.340 54 Y C -1.553 174.296 175.900 -0.085 0.000 1.097 54 Y CA -0.811 57.175 58.100 -0.191 0.000 1.037 54 Y CB 1.757 40.096 38.460 -0.201 0.000 1.305 54 Y HN 0.783 nan 8.280 nan 0.000 0.463 55 A N 2.601 125.294 122.820 -0.211 0.000 2.486 55 A HA 0.761 5.080 4.320 -0.002 0.000 0.300 55 A C -1.805 175.760 177.584 -0.032 0.000 1.048 55 A CA -0.270 51.744 52.037 -0.038 0.000 0.696 55 A CB 1.112 20.068 19.000 -0.073 0.000 1.278 55 A HN 1.273 nan 8.150 nan 0.000 0.405 56 V N 0.119 120.081 119.914 0.079 0.000 2.680 56 V HA 0.848 4.967 4.120 -0.002 0.000 0.309 56 V C 0.140 176.268 176.094 0.056 0.000 1.052 56 V CA -0.377 61.953 62.300 0.049 0.000 0.908 56 V CB 1.316 33.151 31.823 0.020 0.000 1.001 56 V HN 1.287 nan 8.190 nan 0.000 0.431 57 S N 3.262 118.979 115.700 0.028 0.000 2.549 57 S HA 0.680 5.149 4.470 -0.002 0.000 0.279 57 S C 0.054 174.701 174.600 0.078 0.000 1.321 57 S CA -0.030 58.199 58.200 0.048 0.000 1.054 57 S CB 0.889 64.100 63.200 0.018 0.000 0.899 57 S HN 1.981 nan 8.310 nan 0.000 0.497 58 V N -0.467 119.523 119.914 0.125 0.000 3.155 58 V HA 0.915 5.034 4.120 -0.002 0.000 0.313 58 V C -0.528 175.657 176.094 0.152 0.000 1.162 58 V CA -0.864 61.526 62.300 0.150 0.000 1.048 58 V CB 1.739 33.684 31.823 0.203 0.000 1.092 58 V HN 0.884 nan 8.190 nan 0.000 0.447 59 T N 0.933 115.574 114.554 0.145 0.000 2.965 59 T HA 0.726 5.075 4.350 -0.002 0.000 0.306 59 T C 0.584 175.383 174.700 0.165 0.000 0.991 59 T CA 0.367 62.546 62.100 0.131 0.000 1.001 59 T CB 1.001 69.905 68.868 0.061 0.000 0.984 59 T HN 1.230 nan 8.240 nan 0.000 0.446 60 V N 2.455 122.526 119.914 0.262 0.000 2.325 60 V HA 0.607 4.726 4.120 -0.002 0.000 0.229 60 V C 1.560 177.741 176.094 0.145 0.000 1.062 60 V CA 1.404 63.838 62.300 0.223 0.000 1.039 60 V CB -0.731 nan 31.823 nan 0.000 0.667 60 V HN 0.874 nan 8.190 nan 0.000 0.474 61 G N -1.229 107.664 108.800 0.154 0.000 4.804 61 G HA2 0.546 4.505 3.960 -0.002 0.000 0.310 61 G HA3 0.546 4.505 3.960 -0.002 0.000 0.310 61 G C 0.831 175.769 174.900 0.064 0.000 1.389 61 G CA 0.554 45.709 45.100 0.092 0.000 1.106 61 G HN 1.943 nan 8.290 nan 0.000 0.595 62 G N 0.088 108.919 108.800 0.051 0.000 2.179 62 G HA2 -0.267 3.692 3.960 -0.002 0.000 0.260 62 G HA3 -0.267 3.692 3.960 -0.002 0.000 0.260 62 G C 0.344 175.239 174.900 -0.009 0.000 0.977 62 G CA 0.544 45.657 45.100 0.021 0.000 0.641 62 G HN 0.677 nan 8.290 nan 0.000 0.533 63 K N 0.663 121.056 120.400 -0.013 0.000 2.292 63 K HA 0.508 4.827 4.320 -0.002 0.000 0.257 63 K C 0.406 176.817 176.600 -0.316 0.000 0.940 63 K CA -0.534 55.664 56.287 -0.149 0.000 0.811 63 K CB 0.928 33.356 32.500 -0.120 0.000 1.120 63 K HN 0.338 nan 8.250 nan 0.000 0.428 64 Q N 1.954 121.515 119.800 -0.397 0.000 2.260 64 Q HA 0.294 4.633 4.340 -0.002 0.000 0.242 64 Q C -1.050 174.517 176.000 -0.722 0.000 0.932 64 Q CA -0.253 55.338 55.803 -0.353 0.000 0.891 64 Q CB 0.913 29.544 28.738 -0.178 0.000 1.222 64 Q HN 0.425 nan 8.270 nan 0.000 0.453 65 Y N -0.183 120.131 120.300 0.024 0.000 2.644 65 Y HA 0.538 5.088 4.550 -0.001 0.000 0.338 65 Y C -0.846 175.070 175.900 0.027 0.000 1.119 65 Y CA -0.909 57.207 58.100 0.027 0.000 1.060 65 Y CB 1.482 39.965 38.460 0.039 0.000 1.294 65 Y HN 0.389 nan 8.280 nan 0.000 0.472 66 L N 2.464 123.807 121.223 0.200 0.000 2.381 66 L HA 0.478 4.817 4.340 -0.002 0.000 0.274 66 L C -1.497 175.458 176.870 0.142 0.000 0.988 66 L CA -0.814 54.099 54.840 0.122 0.000 0.824 66 L CB 1.891 43.982 42.059 0.053 0.000 1.263 66 L HN 0.385 nan 8.230 nan 0.000 0.410 67 L N 3.329 124.638 121.223 0.144 0.000 2.262 67 L HA 0.617 4.956 4.340 -0.002 0.000 0.288 67 L C 0.412 177.377 176.870 0.159 0.000 1.035 67 L CA 0.041 54.977 54.840 0.159 0.000 0.820 67 L CB 1.228 43.399 42.059 0.187 0.000 1.204 67 L HN 0.556 nan 8.230 nan 0.000 0.424 68 G N 6.362 115.272 108.800 0.183 0.000 2.349 68 G HA2 0.462 4.421 3.960 -0.002 0.000 0.281 68 G HA3 0.462 4.421 3.960 -0.002 0.000 0.281 68 G C -0.725 174.355 174.900 0.300 0.000 1.182 68 G CA -0.485 44.752 45.100 0.228 0.000 0.899 68 G HN 0.597 nan 8.290 nan 0.000 0.455 69 L N 2.765 124.094 121.223 0.176 0.000 2.276 69 L HA 0.351 4.690 4.340 -0.002 0.000 0.286 69 L C -1.030 175.910 176.870 0.117 0.000 1.024 69 L CA -0.817 54.157 54.840 0.224 0.000 0.826 69 L CB 1.066 43.259 42.059 0.223 0.000 1.211 69 L HN 0.453 nan 8.230 nan 0.000 0.422 70 Y N 1.314 121.725 120.300 0.186 0.000 2.328 70 Y HA 0.309 4.858 4.550 -0.002 0.000 0.333 70 Y C 0.071 176.058 175.900 0.146 0.000 0.958 70 Y CA -0.975 57.233 58.100 0.181 0.000 1.167 70 Y CB 1.400 39.987 38.460 0.213 0.000 1.151 70 Y HN 0.437 nan 8.280 nan 0.000 0.470 71 D N 1.965 122.486 120.400 0.201 0.000 2.210 71 D HA 0.428 5.067 4.640 -0.002 0.000 0.249 71 D C -0.272 176.107 176.300 0.131 0.000 1.062 71 D CA 0.039 54.127 54.000 0.146 0.000 0.891 71 D CB 1.290 42.155 40.800 0.108 0.000 1.186 71 D HN 0.612 nan 8.370 nan 0.000 0.432 72 T N -0.784 113.837 114.554 0.111 0.000 2.907 72 T HA 0.802 5.151 4.350 -0.002 0.000 0.290 72 T C -0.755 173.952 174.700 0.012 0.000 1.066 72 T CA -1.070 61.094 62.100 0.106 0.000 1.012 72 T CB 1.572 70.560 68.868 0.201 0.000 1.184 72 T HN 0.330 nan 8.240 nan 0.000 0.522 73 A N 0.326 123.132 122.820 -0.024 0.000 2.291 73 A HA 0.713 5.032 4.320 -0.002 0.000 0.311 73 A C 1.162 178.789 177.584 0.071 0.000 1.224 73 A CA -0.514 51.453 52.037 -0.117 0.000 0.821 73 A CB 0.384 19.045 19.000 -0.566 0.000 1.172 73 A HN 1.286 nan 8.150 nan 0.000 0.494 74 G N 1.283 110.154 108.800 0.119 0.000 2.916 74 G HA2 0.019 3.978 3.960 -0.002 0.000 0.205 74 G HA3 0.019 3.978 3.960 -0.002 0.000 0.205 74 G C 0.646 175.654 174.900 0.179 0.000 1.163 74 G CA 0.168 45.418 45.100 0.250 0.000 0.821 74 G HN 0.757 nan 8.290 nan 0.000 0.515 75 Q N -0.727 119.146 119.800 0.122 0.000 2.544 75 Q HA 0.175 4.514 4.340 -0.002 0.000 0.194 75 Q C 0.478 176.585 176.000 0.179 0.000 1.104 75 Q CA -0.024 55.866 55.803 0.144 0.000 1.131 75 Q CB 0.462 29.294 28.738 0.156 0.000 1.210 75 Q HN 0.312 nan 8.270 nan 0.000 0.639 76 E N -0.524 119.773 120.200 0.162 0.000 2.538 76 E HA -0.013 4.336 4.350 -0.002 0.000 0.207 76 E C -0.549 176.110 176.600 0.099 0.000 1.002 76 E CA 0.157 56.626 56.400 0.115 0.000 0.952 76 E CB 0.507 30.252 29.700 0.075 0.000 1.031 76 E HN 0.460 nan 8.360 nan 0.000 0.476 77 D N -1.267 119.213 120.400 0.133 0.000 2.469 77 D HA -0.016 4.623 4.640 -0.002 0.000 0.213 77 D C 0.388 176.633 176.300 -0.092 0.000 1.135 77 D CA 0.023 54.028 54.000 0.009 0.000 0.834 77 D CB -0.066 40.700 40.800 -0.056 0.000 1.009 77 D HN 0.143 nan 8.370 nan 0.000 0.507 78 Y N 0.353 120.673 120.300 0.034 0.000 2.507 78 Y HA 0.269 4.818 4.550 -0.002 0.000 0.254 78 Y C 1.295 177.216 175.900 0.035 0.000 1.171 78 Y CA -0.916 57.205 58.100 0.035 0.000 1.238 78 Y CB 0.107 38.597 38.460 0.050 0.000 1.148 78 Y HN -0.154 nan 8.280 nan 0.000 0.525 79 D N 0.377 120.881 120.400 0.174 0.000 2.087 79 D HA -0.163 4.476 4.640 -0.002 0.000 0.192 79 D C 2.281 178.607 176.300 0.044 0.000 0.993 79 D CA 1.477 55.538 54.000 0.102 0.000 0.828 79 D CB 0.298 41.139 40.800 0.068 0.000 0.968 79 D HN -0.047 nan 8.370 nan 0.000 0.448 80 R N -0.289 120.223 120.500 0.021 0.000 2.094 80 R HA -0.110 4.229 4.340 -0.002 0.000 0.239 80 R C 2.038 178.315 176.300 -0.039 0.000 1.137 80 R CA 0.980 57.072 56.100 -0.014 0.000 0.943 80 R CB -0.763 29.523 30.300 -0.023 0.000 0.850 80 R HN 0.319 nan 8.270 nan 0.000 0.433 81 L N 0.133 121.341 121.223 -0.025 0.000 2.653 81 L HA 0.223 4.562 4.340 -0.002 0.000 0.231 81 L C 2.221 179.059 176.870 -0.054 0.000 1.153 81 L CA 0.012 54.827 54.840 -0.041 0.000 0.933 81 L CB -0.086 41.958 42.059 -0.026 0.000 1.175 81 L HN 0.031 nan 8.230 nan 0.000 0.473 82 R N 1.380 121.838 120.500 -0.070 0.000 2.075 82 R HA -0.099 4.240 4.340 -0.002 0.000 0.232 82 R C -0.557 175.461 176.300 -0.471 0.000 1.126 82 R CA 1.381 57.408 56.100 -0.121 0.000 0.963 82 R CB -0.855 29.431 30.300 -0.024 0.000 0.858 82 R HN 0.193 nan 8.270 nan 0.000 0.435 83 P HA -0.121 nan 4.420 nan 0.000 0.223 83 P C 0.753 177.718 177.300 -0.559 0.000 1.144 83 P CA 0.739 63.166 63.100 -1.123 0.000 0.783 83 P CB 0.036 31.063 31.700 -1.122 0.000 0.771 84 L N -0.764 120.289 121.223 -0.283 0.000 2.187 84 L HA -0.124 4.215 4.340 -0.002 0.000 0.213 84 L C 2.074 178.931 176.870 -0.021 0.000 1.100 84 L CA 1.802 56.577 54.840 -0.108 0.000 0.765 84 L CB -1.781 40.253 42.059 -0.042 0.000 0.904 84 L HN -0.046 nan 8.230 nan 0.000 0.437 85 S N -1.840 113.869 115.700 0.015 0.000 2.481 85 S HA -0.093 4.376 4.470 -0.002 0.000 0.231 85 S C 1.739 176.474 174.600 0.225 0.000 0.996 85 S CA 0.318 58.606 58.200 0.147 0.000 0.942 85 S CB -0.277 63.083 63.200 0.266 0.000 0.768 85 S HN 0.328 nan 8.310 nan 0.000 0.520 86 Y N 1.281 121.605 120.300 0.041 0.000 2.263 86 Y HA 0.165 4.714 4.550 -0.002 0.000 0.292 86 Y C -1.676 174.281 175.900 0.096 0.000 1.130 86 Y CA -1.531 56.659 58.100 0.149 0.000 1.179 86 Y CB -2.156 36.388 38.460 0.139 0.000 0.998 86 Y HN 0.156 nan 8.280 nan 0.000 0.532 87 P HA -0.080 nan 4.420 nan 0.000 0.265 87 P C 0.286 177.600 177.300 0.022 0.000 1.193 87 P CA 1.085 64.249 63.100 0.107 0.000 0.765 87 P CB 0.220 31.958 31.700 0.065 0.000 0.823 88 M N -1.494 118.118 119.600 0.019 0.000 2.872 88 M HA -0.185 4.294 4.480 -0.002 0.000 0.200 88 M C -0.377 175.863 176.300 -0.100 0.000 0.582 88 M CA 0.858 56.140 55.300 -0.031 0.000 0.706 88 M CB -2.744 29.832 32.600 -0.040 0.000 2.560 88 M HN 0.324 nan 8.290 nan 0.000 0.476 89 T N 1.253 115.722 114.554 -0.141 0.000 2.884 89 T HA 0.158 4.507 4.350 -0.002 0.000 0.298 89 T C 1.082 175.638 174.700 -0.240 0.000 0.998 89 T CA -0.368 61.541 62.100 -0.319 0.000 1.124 89 T CB 0.972 69.411 68.868 -0.715 0.000 0.931 89 T HN 0.195 nan 8.240 nan 0.000 0.531 90 D N 1.366 121.640 120.400 -0.210 0.000 2.240 90 D HA 0.110 4.749 4.640 -0.002 0.000 0.206 90 D C 0.478 176.693 176.300 -0.143 0.000 0.963 90 D CA 0.613 54.535 54.000 -0.130 0.000 0.863 90 D CB 0.538 41.290 40.800 -0.081 0.000 0.973 90 D HN 0.263 nan 8.370 nan 0.000 0.501 91 V N 0.572 120.343 119.914 -0.239 0.000 2.852 91 V HA 0.288 4.407 4.120 -0.002 0.000 0.300 91 V C -1.726 174.186 176.094 -0.302 0.000 1.205 91 V CA -0.817 61.385 62.300 -0.163 0.000 0.940 91 V CB 1.766 33.556 31.823 -0.056 0.000 1.047 91 V HN -0.192 nan 8.190 nan 0.000 0.429 92 F N 5.796 125.776 119.950 0.050 0.000 2.385 92 F HA 0.621 5.147 4.527 -0.001 0.000 0.336 92 F C 0.329 176.160 175.800 0.052 0.000 1.100 92 F CA -0.623 57.394 58.000 0.028 0.000 1.116 92 F CB 1.304 40.289 39.000 -0.025 0.000 1.166 92 F HN 0.225 nan 8.300 nan 0.000 0.511 93 L N 4.504 125.831 121.223 0.174 0.000 2.275 93 L HA 0.462 4.801 4.340 -0.002 0.000 0.288 93 L C -0.433 176.484 176.870 0.078 0.000 1.046 93 L CA -0.474 54.414 54.840 0.080 0.000 0.805 93 L CB 1.033 43.059 42.059 -0.056 0.000 1.193 93 L HN 0.501 nan 8.230 nan 0.000 0.426 94 I N 2.791 123.421 120.570 0.100 0.000 2.307 94 I HA 0.228 4.397 4.170 -0.002 0.000 0.289 94 I C -0.310 175.809 176.117 0.005 0.000 1.021 94 I CA -0.287 61.011 61.300 -0.004 0.000 1.224 94 I CB 1.063 39.118 38.000 0.092 0.000 1.376 94 I HN 0.623 nan 8.210 nan 0.000 0.470 95 C N 6.835 126.065 119.300 -0.117 0.000 2.350 95 C HA 0.641 5.100 4.460 -0.002 0.000 0.348 95 C C -0.020 174.988 174.990 0.029 0.000 1.260 95 C CA -0.654 58.314 59.018 -0.083 0.000 1.966 95 C CB -0.116 27.545 27.740 -0.131 0.000 2.380 95 C HN 0.658 nan 8.230 nan 0.000 0.535 96 F N 0.578 120.554 119.950 0.044 0.000 2.576 96 F HA 0.707 5.233 4.527 -0.002 0.000 0.313 96 F C -0.190 175.670 175.800 0.100 0.000 1.078 96 F CA -0.814 57.249 58.000 0.106 0.000 0.921 96 F CB 0.942 40.083 39.000 0.234 0.000 1.232 96 F HN 0.433 nan 8.300 nan 0.000 0.459 97 S N 1.427 117.247 115.700 0.200 0.000 2.545 97 S HA 0.300 4.769 4.470 -0.002 0.000 0.275 97 S C 1.035 175.771 174.600 0.227 0.000 1.299 97 S CA -0.276 57.974 58.200 0.082 0.000 1.048 97 S CB 1.037 64.293 63.200 0.093 0.000 0.938 97 S HN 1.138 nan 8.310 nan 0.000 0.496 98 V N 3.728 123.683 119.914 0.067 0.000 3.444 98 V HA 0.050 4.169 4.120 -0.002 0.000 0.271 98 V C 1.140 177.293 176.094 0.098 0.000 1.188 98 V CA 1.395 63.788 62.300 0.155 0.000 1.168 98 V CB -0.888 30.974 31.823 0.066 0.000 0.810 98 V HN 0.888 nan 8.190 nan 0.000 0.500 99 V N -3.261 116.704 119.914 0.084 0.000 3.253 99 V HA 0.521 4.640 4.120 -0.002 0.000 0.320 99 V C 0.437 176.576 176.094 0.075 0.000 1.442 99 V CA 0.046 62.380 62.300 0.057 0.000 1.097 99 V CB -0.305 31.536 31.823 0.029 0.000 1.008 99 V HN 0.485 nan 8.190 nan 0.000 0.463 100 N N 1.847 120.619 118.700 0.120 0.000 2.746 100 N HA 0.436 5.175 4.740 -0.002 0.000 0.250 100 N C -2.338 173.275 175.510 0.171 0.000 1.146 100 N CA -1.406 51.722 53.050 0.130 0.000 0.828 100 N CB 2.230 40.798 38.487 0.136 0.000 1.158 100 N HN 0.142 nan 8.380 nan 0.000 0.519 101 P HA -0.021 nan 4.420 nan 0.000 0.225 101 P C 0.995 178.401 177.300 0.176 0.000 1.148 101 P CA 0.667 63.857 63.100 0.149 0.000 0.779 101 P CB 0.423 32.177 31.700 0.090 0.000 0.780 102 A N 0.477 123.381 122.820 0.139 0.000 1.873 102 A HA -0.187 4.132 4.320 -0.002 0.000 0.215 102 A C 2.439 180.115 177.584 0.155 0.000 1.186 102 A CA 2.254 54.363 52.037 0.120 0.000 0.616 102 A CB -1.645 17.412 19.000 0.095 0.000 0.823 102 A HN 0.332 nan 8.150 nan 0.000 0.442 103 S N -0.778 115.047 115.700 0.209 0.000 2.380 103 S HA -0.273 4.196 4.470 -0.002 0.000 0.229 103 S C 1.839 176.606 174.600 0.278 0.000 1.043 103 S CA 1.790 60.158 58.200 0.281 0.000 1.038 103 S CB -0.869 62.524 63.200 0.322 0.000 0.872 103 S HN 0.545 nan 8.310 nan 0.000 0.456 104 F N 3.762 123.720 119.950 0.015 0.000 2.095 104 F HA -0.119 4.407 4.527 -0.002 0.000 0.298 104 F C 2.801 178.502 175.800 -0.165 0.000 1.104 104 F CA 2.073 59.885 58.000 -0.313 0.000 1.232 104 F CB -0.629 38.110 39.000 -0.436 0.000 0.987 104 F HN 0.410 nan 8.300 nan 0.000 0.475 105 Q N -0.862 118.851 119.800 -0.145 0.000 2.311 105 Q HA -0.120 4.219 4.340 -0.002 0.000 0.203 105 Q C 1.620 177.540 176.000 -0.134 0.000 0.954 105 Q CA 1.044 56.712 55.803 -0.224 0.000 0.885 105 Q CB -0.906 27.776 28.738 -0.092 0.000 0.963 105 Q HN 0.510 nan 8.270 nan 0.000 0.471 106 N N 0.962 119.648 118.700 -0.023 0.000 2.519 106 N HA -0.071 4.668 4.740 -0.002 0.000 0.186 106 N C 1.562 177.134 175.510 0.103 0.000 1.062 106 N CA 0.620 53.684 53.050 0.024 0.000 0.910 106 N CB 0.257 38.824 38.487 0.132 0.000 0.958 106 N HN 0.121 nan 8.380 nan 0.000 0.445 107 V N 0.648 120.603 119.914 0.069 0.000 2.453 107 V HA -0.150 3.969 4.120 -0.002 0.000 0.247 107 V C 2.244 178.352 176.094 0.023 0.000 1.048 107 V CA 1.418 63.803 62.300 0.141 0.000 1.049 107 V CB -0.234 31.580 31.823 -0.015 0.000 0.672 107 V HN 0.201 nan 8.190 nan 0.000 0.457 108 K N -0.417 119.922 120.400 -0.102 0.000 2.314 108 K HA -0.092 4.227 4.320 -0.002 0.000 0.198 108 K C 2.082 178.625 176.600 -0.095 0.000 1.045 108 K CA 0.816 57.044 56.287 -0.098 0.000 0.988 108 K CB 0.310 32.726 32.500 -0.139 0.000 0.783 108 K HN 0.566 nan 8.250 nan 0.000 0.484 109 E N 0.450 120.585 120.200 -0.109 0.000 2.075 109 E HA -0.081 4.268 4.350 -0.002 0.000 0.190 109 E C 1.626 178.115 176.600 -0.186 0.000 0.969 109 E CA 0.945 57.268 56.400 -0.128 0.000 0.815 109 E CB 0.298 29.927 29.700 -0.118 0.000 0.776 109 E HN 0.182 nan 8.360 nan 0.000 0.457 110 E N -1.079 118.950 120.200 -0.285 0.000 2.134 110 E HA 0.008 4.358 4.350 -0.002 0.000 0.194 110 E C 1.740 178.057 176.600 -0.472 0.000 0.937 110 E CA 0.186 56.277 56.400 -0.516 0.000 0.874 110 E CB -0.088 29.062 29.700 -0.917 0.000 0.853 110 E HN 0.294 nan 8.360 nan 0.000 0.471 111 W N 0.639 121.900 121.300 -0.065 0.000 2.444 111 W HA -0.093 4.566 4.660 -0.001 0.000 0.308 111 W C 2.233 178.633 176.519 -0.199 0.000 1.183 111 W CA 0.124 57.409 57.345 -0.100 0.000 1.340 111 W CB -0.482 28.936 29.460 -0.070 0.000 1.138 111 W HN -0.058 nan 8.180 nan 0.000 0.510 112 V N 1.329 121.241 119.914 -0.004 0.000 2.261 112 V HA -0.246 3.873 4.120 -0.002 0.000 0.246 112 V C -0.401 175.595 176.094 -0.164 0.000 1.047 112 V CA 1.997 64.195 62.300 -0.170 0.000 1.015 112 V CB -2.193 29.567 31.823 -0.105 0.000 0.642 112 V HN -0.042 nan 8.190 nan 0.000 0.446 113 P HA -0.244 nan 4.420 nan 0.000 0.217 113 P C 1.688 178.919 177.300 -0.115 0.000 1.158 113 P CA 1.962 64.992 63.100 -0.116 0.000 0.887 113 P CB 0.025 31.656 31.700 -0.116 0.000 0.792 114 E N -0.692 119.457 120.200 -0.085 0.000 2.072 114 E HA -0.144 4.205 4.350 -0.002 0.000 0.191 114 E C 1.966 178.582 176.600 0.027 0.000 0.985 114 E CA 0.835 57.248 56.400 0.022 0.000 0.801 114 E CB -0.499 29.274 29.700 0.122 0.000 0.750 114 E HN 0.109 nan 8.360 nan 0.000 0.452 115 L N 0.568 121.686 121.223 -0.175 0.000 2.005 115 L HA -0.149 4.190 4.340 -0.002 0.000 0.207 115 L C 2.665 179.407 176.870 -0.213 0.000 1.072 115 L CA 1.265 55.870 54.840 -0.392 0.000 0.744 115 L CB -0.510 41.128 42.059 -0.701 0.000 0.895 115 L HN 0.090 nan 8.230 nan 0.000 0.433 116 K N -0.008 120.279 120.400 -0.188 0.000 2.442 116 K HA -0.223 4.096 4.320 -0.002 0.000 0.199 116 K C 1.868 178.400 176.600 -0.113 0.000 1.044 116 K CA 0.958 57.176 56.287 -0.114 0.000 0.941 116 K CB 0.089 32.533 32.500 -0.093 0.000 0.759 116 K HN 0.336 nan 8.250 nan 0.000 0.472 117 E N -0.704 119.394 120.200 -0.170 0.000 2.051 117 E HA -0.132 4.217 4.350 -0.002 0.000 0.189 117 E C 0.726 177.111 176.600 -0.358 0.000 0.979 117 E CA 1.027 57.223 56.400 -0.340 0.000 0.803 117 E CB 0.162 29.524 29.700 -0.563 0.000 0.761 117 E HN 0.309 nan 8.360 nan 0.000 0.451 118 Y N -1.413 118.925 120.300 0.064 0.000 2.481 118 Y HA 0.508 5.057 4.550 -0.002 0.000 0.247 118 Y C 0.050 176.023 175.900 0.121 0.000 1.151 118 Y CA 0.126 58.304 58.100 0.130 0.000 1.238 118 Y CB 1.614 40.248 38.460 0.290 0.000 1.179 118 Y HN 0.051 nan 8.280 nan 0.000 0.524 119 A N 0.141 123.065 122.820 0.174 0.000 3.330 119 A HA 0.353 4.672 4.320 -0.002 0.000 0.256 119 A C -2.383 175.252 177.584 0.085 0.000 1.185 119 A CA -0.699 51.440 52.037 0.170 0.000 0.940 119 A CB 0.181 19.352 19.000 0.284 0.000 1.397 119 A HN -0.052 nan 8.150 nan 0.000 0.678 120 P HA -0.069 nan 4.420 nan 0.000 0.215 120 P C 0.608 177.960 177.300 0.087 0.000 1.157 120 P CA 1.198 64.323 63.100 0.041 0.000 0.859 120 P CB 0.191 31.905 31.700 0.023 0.000 0.786 121 N N -0.329 118.428 118.700 0.095 0.000 2.322 121 N HA 0.089 4.828 4.740 -0.002 0.000 0.216 121 N C -0.415 175.172 175.510 0.127 0.000 1.144 121 N CA 0.103 53.213 53.050 0.099 0.000 0.830 121 N CB 0.264 38.793 38.487 0.070 0.000 1.034 121 N HN 0.029 nan 8.380 nan 0.000 0.484 122 V N 3.490 123.515 119.914 0.184 0.000 2.370 122 V HA 0.285 4.404 4.120 -0.002 0.000 0.279 122 V C -1.802 174.492 176.094 0.334 0.000 1.029 122 V CA -1.543 60.896 62.300 0.231 0.000 0.870 122 V CB 1.632 33.655 31.823 0.334 0.000 0.984 122 V HN 0.052 nan 8.190 nan 0.000 0.451 123 P HA 0.380 nan 4.420 nan 0.000 0.272 123 P C -1.111 176.425 177.300 0.393 0.000 1.240 123 P CA -0.012 63.234 63.100 0.243 0.000 0.791 123 P CB 0.813 32.550 31.700 0.062 0.000 0.978 124 F N -1.213 118.794 119.950 0.095 0.000 2.645 124 F HA 0.647 5.173 4.527 -0.002 0.000 0.310 124 F C -1.692 174.141 175.800 0.055 0.000 1.102 124 F CA -1.663 56.402 58.000 0.110 0.000 0.952 124 F CB 0.320 39.403 39.000 0.140 0.000 1.326 124 F HN -0.047 nan 8.300 nan 0.000 0.456 125 L N 2.429 123.709 121.223 0.095 0.000 2.334 125 L HA 0.543 4.882 4.340 -0.002 0.000 0.272 125 L C -0.618 176.328 176.870 0.127 0.000 1.020 125 L CA -0.834 53.999 54.840 -0.011 0.000 0.812 125 L CB 1.810 43.825 42.059 -0.073 0.000 1.264 125 L HN 0.773 nan 8.230 nan 0.000 0.439 126 L N 3.546 124.854 121.223 0.141 0.000 2.264 126 L HA 0.474 4.813 4.340 -0.002 0.000 0.289 126 L C -1.159 175.813 176.870 0.170 0.000 1.044 126 L CA -0.453 54.562 54.840 0.292 0.000 0.807 126 L CB 0.826 43.155 42.059 0.450 0.000 1.192 126 L HN 0.385 nan 8.230 nan 0.000 0.425 127 I N 4.717 125.323 120.570 0.060 0.000 2.382 127 I HA 0.330 4.499 4.170 -0.002 0.000 0.286 127 I C 0.650 176.532 176.117 -0.391 0.000 1.002 127 I CA -0.461 60.708 61.300 -0.219 0.000 1.135 127 I CB 1.349 39.210 38.000 -0.231 0.000 1.288 127 I HN 0.528 nan 8.210 nan 0.000 0.448 128 G N 4.704 113.161 108.800 -0.573 0.000 2.339 128 G HA2 0.538 4.497 3.960 -0.002 0.000 0.287 128 G HA3 0.538 4.497 3.960 -0.002 0.000 0.287 128 G C 0.138 174.754 174.900 -0.473 0.000 1.163 128 G CA -0.130 44.486 45.100 -0.807 0.000 0.872 128 G HN 0.636 nan 8.290 nan 0.000 0.464 129 T N -0.278 114.036 114.554 -0.400 0.000 2.949 129 T HA 0.501 4.850 4.350 -0.002 0.000 0.287 129 T C 0.223 174.848 174.700 -0.125 0.000 1.034 129 T CA -0.527 61.449 62.100 -0.208 0.000 1.018 129 T CB 1.483 70.263 68.868 -0.148 0.000 1.135 129 T HN 0.712 nan 8.240 nan 0.000 0.532 130 Q N 0.071 119.824 119.800 -0.078 0.000 2.478 130 Q HA -0.158 4.181 4.340 -0.002 0.000 0.286 130 Q C 1.019 176.986 176.000 -0.055 0.000 1.299 130 Q CA 0.719 56.491 55.803 -0.053 0.000 0.826 130 Q CB -1.949 26.772 28.738 -0.028 0.000 1.199 130 Q HN 0.871 nan 8.270 nan 0.000 0.451 131 I N -2.155 118.376 120.570 -0.065 0.000 2.830 131 I HA -0.149 4.020 4.170 -0.002 0.000 0.263 131 I C 1.849 177.938 176.117 -0.047 0.000 1.230 131 I CA 1.535 62.805 61.300 -0.050 0.000 1.480 131 I CB -0.413 37.556 38.000 -0.052 0.000 1.095 131 I HN 0.234 nan 8.210 nan 0.000 0.455 132 D N 1.925 122.288 120.400 -0.062 0.000 2.265 132 D HA -0.218 4.421 4.640 -0.002 0.000 0.208 132 D C 1.790 178.057 176.300 -0.056 0.000 0.977 132 D CA 1.039 55.000 54.000 -0.066 0.000 0.871 132 D CB -0.194 40.547 40.800 -0.097 0.000 0.925 132 D HN 0.370 nan 8.370 nan 0.000 0.485 133 L N 0.541 121.734 121.223 -0.049 0.000 2.599 133 L HA 0.143 4.482 4.340 -0.002 0.000 0.230 133 L C 2.453 179.309 176.870 -0.022 0.000 1.141 133 L CA 0.284 55.104 54.840 -0.034 0.000 0.877 133 L CB -0.773 41.270 42.059 -0.027 0.000 1.009 133 L HN -0.047 nan 8.230 nan 0.000 0.447 134 R N 0.593 121.080 120.500 -0.022 0.000 2.081 134 R HA -0.117 4.222 4.340 -0.002 0.000 0.235 134 R C 0.026 176.317 176.300 -0.015 0.000 1.131 134 R CA 1.582 57.673 56.100 -0.015 0.000 0.960 134 R CB 0.066 30.358 30.300 -0.014 0.000 0.856 134 R HN 0.500 nan 8.270 nan 0.000 0.436 135 D N -0.803 119.585 120.400 -0.019 0.000 2.943 135 D HA 0.079 4.718 4.640 -0.002 0.000 0.347 135 D C -1.228 175.060 176.300 -0.020 0.000 1.305 135 D CA -0.492 53.498 54.000 -0.017 0.000 0.870 135 D CB 0.427 41.217 40.800 -0.017 0.000 1.081 135 D HN -0.083 nan 8.370 nan 0.000 0.492 136 D N 0.583 120.971 120.400 -0.020 0.000 2.329 136 D HA 0.270 4.909 4.640 -0.002 0.000 0.232 136 D C -1.509 174.783 176.300 -0.014 0.000 1.088 136 D CA -2.308 51.680 54.000 -0.020 0.000 0.835 136 D CB 1.907 42.692 40.800 -0.024 0.000 1.078 136 D HN -0.166 nan 8.370 nan 0.000 0.495 137 P HA -0.245 nan 4.420 nan 0.000 0.217 137 P C 1.185 178.481 177.300 -0.006 0.000 1.162 137 P CA 1.305 64.400 63.100 -0.009 0.000 0.901 137 P CB 0.226 31.920 31.700 -0.009 0.000 0.793 138 K N -0.954 119.442 120.400 -0.007 0.000 2.026 138 K HA -0.109 4.210 4.320 -0.002 0.000 0.208 138 K C 2.015 178.614 176.600 -0.001 0.000 1.048 138 K CA 1.978 58.263 56.287 -0.003 0.000 0.929 138 K CB -0.728 31.770 32.500 -0.004 0.000 0.713 138 K HN 0.131 nan 8.250 nan 0.000 0.439 139 T N 2.151 116.704 114.554 -0.002 0.000 2.746 139 T HA -0.119 4.230 4.350 -0.002 0.000 0.267 139 T C 1.842 176.543 174.700 0.002 0.000 1.039 139 T CA 1.025 63.126 62.100 0.001 0.000 1.142 139 T CB -0.104 68.763 68.868 -0.002 0.000 0.866 139 T HN 0.160 nan 8.240 nan 0.000 0.444 140 L N 0.525 121.747 121.223 -0.001 0.000 2.141 140 L HA -0.037 4.302 4.340 -0.002 0.000 0.209 140 L C 2.913 179.784 176.870 0.001 0.000 1.094 140 L CA 1.065 55.904 54.840 -0.001 0.000 0.763 140 L CB -0.562 41.494 42.059 -0.004 0.000 0.908 140 L HN 0.267 nan 8.230 nan 0.000 0.437 141 A N -0.617 122.204 122.820 0.001 0.000 2.067 141 A HA -0.135 4.184 4.320 -0.002 0.000 0.217 141 A C 2.418 180.004 177.584 0.005 0.000 1.156 141 A CA 0.791 52.830 52.037 0.002 0.000 0.683 141 A CB -0.328 18.673 19.000 0.001 0.000 0.808 141 A HN 0.261 nan 8.150 nan 0.000 0.455 142 R N -0.934 119.569 120.500 0.007 0.000 2.100 142 R HA 0.020 4.359 4.340 -0.002 0.000 0.220 142 R C 1.612 177.919 176.300 0.012 0.000 1.091 142 R CA 0.706 56.812 56.100 0.010 0.000 0.986 142 R CB -0.225 30.082 30.300 0.012 0.000 0.888 142 R HN 0.392 nan 8.270 nan 0.000 0.444 143 L N 1.238 122.468 121.223 0.012 0.000 1.994 143 L HA -0.145 4.194 4.340 -0.002 0.000 0.208 143 L C 1.741 178.617 176.870 0.010 0.000 1.071 143 L CA 1.837 56.684 54.840 0.013 0.000 0.745 143 L CB -1.038 41.027 42.059 0.011 0.000 0.892 143 L HN 0.235 nan 8.230 nan 0.000 0.431 144 N N -0.922 117.782 118.700 0.007 0.000 2.453 144 N HA -0.173 4.566 4.740 -0.002 0.000 0.183 144 N C 1.196 176.710 175.510 0.006 0.000 1.041 144 N CA 0.341 53.394 53.050 0.005 0.000 0.900 144 N CB 0.094 38.583 38.487 0.002 0.000 0.961 144 N HN 0.358 nan 8.380 nan 0.000 0.443 145 D N 1.157 121.561 120.400 0.007 0.000 2.123 145 D HA -0.155 4.484 4.640 -0.002 0.000 0.196 145 D C 1.588 177.893 176.300 0.009 0.000 0.992 145 D CA 1.060 55.065 54.000 0.008 0.000 0.833 145 D CB 0.027 40.832 40.800 0.009 0.000 0.954 145 D HN 0.406 nan 8.370 nan 0.000 0.455 146 M N -0.643 118.964 119.600 0.012 0.000 2.637 146 M HA 0.230 4.709 4.480 -0.002 0.000 0.286 146 M C -0.529 175.779 176.300 0.013 0.000 1.246 146 M CA -0.120 55.188 55.300 0.013 0.000 0.978 146 M CB 0.432 33.042 32.600 0.017 0.000 1.417 146 M HN -0.323 nan 8.290 nan 0.000 0.487 147 K N 1.230 121.636 120.400 0.010 0.000 3.129 147 K HA -0.169 4.150 4.320 -0.002 0.000 0.273 147 K C -1.091 175.515 176.600 0.009 0.000 1.123 147 K CA 1.529 57.821 56.287 0.008 0.000 0.800 147 K CB -1.674 30.830 32.500 0.007 0.000 1.238 147 K HN 0.853 nan 8.250 nan 0.000 0.492 148 E N 0.143 120.349 120.200 0.010 0.000 2.320 148 E HA 0.572 4.921 4.350 -0.002 0.000 0.264 148 E C -0.462 176.140 176.600 0.003 0.000 0.923 148 E CA -1.322 55.084 56.400 0.010 0.000 0.796 148 E CB 2.149 31.860 29.700 0.019 0.000 1.262 148 E HN 0.064 nan 8.360 nan 0.000 0.428 149 K N 0.272 120.670 120.400 -0.004 0.000 2.395 149 K HA 0.518 4.837 4.320 -0.002 0.000 0.245 149 K C -2.812 173.777 176.600 -0.018 0.000 1.017 149 K CA -2.319 53.962 56.287 -0.010 0.000 0.852 149 K CB 1.093 33.584 32.500 -0.016 0.000 1.311 149 K HN 0.206 nan 8.250 nan 0.000 0.452 150 P HA 0.009 nan 4.420 nan 0.000 0.266 150 P C -0.263 177.005 177.300 -0.053 0.000 1.195 150 P CA -0.237 62.852 63.100 -0.017 0.000 0.768 150 P CB 0.195 31.889 31.700 -0.010 0.000 0.838 151 I N 2.587 123.109 120.570 -0.080 0.000 2.815 151 I HA -0.070 4.099 4.170 -0.002 0.000 0.291 151 I C 1.119 177.171 176.117 -0.109 0.000 1.209 151 I CA -0.250 60.932 61.300 -0.197 0.000 1.431 151 I CB -1.072 36.742 38.000 -0.310 0.000 1.351 151 I HN 0.546 nan 8.210 nan 0.000 0.585 152 C N 5.209 124.423 119.300 -0.143 0.000 2.595 152 C HA 0.609 5.068 4.460 -0.002 0.000 0.338 152 C C 1.756 176.696 174.990 -0.083 0.000 1.219 152 C CA -0.734 58.240 59.018 -0.074 0.000 1.811 152 C CB 1.136 28.838 27.740 -0.063 0.000 2.313 152 C HN 0.633 nan 8.230 nan 0.000 0.499 153 V N 1.915 121.820 119.914 -0.015 0.000 2.392 153 V HA -0.185 3.934 4.120 -0.002 0.000 0.249 153 V C 2.484 178.530 176.094 -0.079 0.000 1.059 153 V CA 2.751 65.065 62.300 0.023 0.000 1.051 153 V CB -0.945 30.931 31.823 0.089 0.000 0.658 153 V HN 0.974 nan 8.190 nan 0.000 0.455 154 E N -0.361 119.798 120.200 -0.068 0.000 2.107 154 E HA -0.182 4.167 4.350 -0.002 0.000 0.191 154 E C 2.223 178.763 176.600 -0.100 0.000 0.982 154 E CA 0.816 57.178 56.400 -0.064 0.000 0.809 154 E CB -0.274 29.406 29.700 -0.034 0.000 0.756 154 E HN 0.634 nan 8.360 nan 0.000 0.459 155 Q N 0.347 120.066 119.800 -0.134 0.000 2.061 155 Q HA -0.127 4.212 4.340 -0.002 0.000 0.204 155 Q C 2.406 178.313 176.000 -0.155 0.000 0.984 155 Q CA 1.410 57.136 55.803 -0.130 0.000 0.846 155 Q CB -0.445 28.146 28.738 -0.244 0.000 0.902 155 Q HN 0.446 nan 8.270 nan 0.000 0.421 156 G N 0.705 109.264 108.800 -0.402 0.000 2.476 156 G HA2 -0.334 3.625 3.960 -0.002 0.000 0.218 156 G HA3 -0.334 3.625 3.960 -0.002 0.000 0.218 156 G C 1.244 175.791 174.900 -0.588 0.000 1.164 156 G CA 0.968 45.589 45.100 -0.798 0.000 0.768 156 G HN 0.312 nan 8.290 nan 0.000 0.560 157 Q N -0.497 119.077 119.800 -0.378 0.000 2.167 157 Q HA 0.024 4.363 4.340 -0.002 0.000 0.202 157 Q C 2.510 178.498 176.000 -0.019 0.000 0.970 157 Q CA 1.088 56.848 55.803 -0.071 0.000 0.855 157 Q CB -0.059 28.678 28.738 -0.002 0.000 0.911 157 Q HN 0.467 nan 8.270 nan 0.000 0.438 158 K N 0.274 120.656 120.400 -0.030 0.000 2.228 158 K HA -0.042 4.277 4.320 -0.002 0.000 0.202 158 K C 1.904 178.516 176.600 0.020 0.000 1.051 158 K CA 0.352 56.640 56.287 0.002 0.000 0.960 158 K CB 0.134 32.637 32.500 0.004 0.000 0.743 158 K HN 0.201 nan 8.250 nan 0.000 0.458 159 L N 0.371 121.619 121.223 0.042 0.000 2.044 159 L HA -0.091 4.248 4.340 -0.002 0.000 0.205 159 L C 2.248 179.151 176.870 0.054 0.000 1.075 159 L CA 1.471 56.332 54.840 0.035 0.000 0.747 159 L CB -0.511 41.571 42.059 0.037 0.000 0.903 159 L HN 0.221 nan 8.230 nan 0.000 0.435 160 A N -0.738 122.135 122.820 0.088 0.000 2.125 160 A HA -0.212 4.107 4.320 -0.002 0.000 0.219 160 A C 2.241 179.841 177.584 0.027 0.000 1.156 160 A CA 1.352 53.442 52.037 0.089 0.000 0.671 160 A CB -0.269 18.818 19.000 0.146 0.000 0.794 160 A HN 0.357 nan 8.150 nan 0.000 0.459 161 K N -0.855 119.559 120.400 0.024 0.000 2.137 161 K HA -0.032 4.287 4.320 -0.002 0.000 0.202 161 K C 1.919 178.526 176.600 0.011 0.000 1.052 161 K CA 0.972 57.264 56.287 0.008 0.000 0.961 161 K CB -0.044 32.460 32.500 0.007 0.000 0.741 161 K HN 0.576 nan 8.250 nan 0.000 0.452 162 E N 0.877 121.086 120.200 0.016 0.000 2.085 162 E HA -0.187 4.162 4.350 -0.002 0.000 0.194 162 E C 1.722 178.343 176.600 0.034 0.000 0.994 162 E CA 1.458 57.866 56.400 0.015 0.000 0.801 162 E CB 0.035 29.734 29.700 -0.000 0.000 0.743 162 E HN 0.409 nan 8.360 nan 0.000 0.453 163 I N -4.280 116.329 120.570 0.065 0.000 3.883 163 I HA 0.339 4.509 4.170 -0.002 0.000 0.326 163 I C 1.012 177.237 176.117 0.180 0.000 1.283 163 I CA 0.494 61.879 61.300 0.141 0.000 1.161 163 I CB 0.235 38.366 38.000 0.219 0.000 1.012 163 I HN 0.123 nan 8.210 nan 0.000 0.421 164 G N 2.358 111.188 108.800 0.049 0.000 2.273 164 G HA2 -0.224 3.735 3.960 -0.002 0.000 0.280 164 G HA3 -0.224 3.735 3.960 -0.002 0.000 0.280 164 G C 0.379 175.077 174.900 -0.335 0.000 1.047 164 G CA 0.251 45.324 45.100 -0.045 0.000 0.869 164 G HN 0.940 nan 8.290 nan 0.000 0.502 165 A N -1.386 121.184 122.820 -0.416 0.000 2.366 165 A HA 0.573 4.892 4.320 -0.002 0.000 0.249 165 A C 1.730 179.070 177.584 -0.405 0.000 1.084 165 A CA 0.445 52.007 52.037 -0.791 0.000 0.794 165 A CB 0.436 19.231 19.000 -0.342 0.000 1.034 165 A HN 0.964 nan 8.150 nan 0.000 0.491 166 C N -0.409 118.667 119.300 -0.374 0.000 2.475 166 C HA 0.209 4.668 4.460 -0.002 0.000 0.279 166 C C 1.188 176.111 174.990 -0.111 0.000 1.322 166 C CA 0.556 59.456 59.018 -0.196 0.000 1.734 166 C CB -1.928 25.714 27.740 -0.163 0.000 2.005 166 C HN 1.034 nan 8.230 nan 0.000 0.495 167 C N -3.468 115.779 119.300 -0.089 0.000 3.249 167 C HA 0.581 5.040 4.460 -0.002 0.000 0.350 167 C C -1.262 173.765 174.990 0.061 0.000 1.431 167 C CA -1.369 57.644 59.018 -0.009 0.000 1.209 167 C CB 0.421 28.149 27.740 -0.021 0.000 1.546 167 C HN 0.403 nan 8.230 nan 0.000 0.450 168 Y N 1.034 121.326 120.300 -0.013 0.000 2.331 168 Y HA 0.760 5.309 4.550 -0.001 0.000 0.338 168 Y C -0.655 175.233 175.900 -0.020 0.000 0.992 168 Y CA -0.694 57.418 58.100 0.020 0.000 1.121 168 Y CB 1.242 39.747 38.460 0.075 0.000 1.184 168 Y HN 0.781 nan 8.280 nan 0.000 0.469 169 V N 6.478 126.007 119.914 -0.643 0.000 2.823 169 V HA 0.471 4.590 4.120 -0.002 0.000 0.312 169 V C -0.847 174.732 176.094 -0.859 0.000 1.072 169 V CA -0.953 60.980 62.300 -0.612 0.000 0.937 169 V CB 1.954 33.559 31.823 -0.363 0.000 1.013 169 V HN 0.821 nan 8.190 nan 0.000 0.430 170 E N 2.433 122.257 120.200 -0.626 0.000 2.378 170 E HA 0.884 5.233 4.350 -0.002 0.000 0.265 170 E C -1.037 175.408 176.600 -0.259 0.000 0.932 170 E CA -0.769 55.357 56.400 -0.458 0.000 0.795 170 E CB 2.454 31.953 29.700 -0.334 0.000 1.296 170 E HN 0.938 nan 8.360 nan 0.000 0.438 171 C N -0.764 118.417 119.300 -0.199 0.000 3.253 171 C HA 0.780 5.239 4.460 -0.002 0.000 0.342 171 C C -1.099 173.833 174.990 -0.097 0.000 1.306 171 C CA -0.604 58.337 59.018 -0.128 0.000 1.207 171 C CB 1.008 28.674 27.740 -0.124 0.000 1.479 171 C HN 0.761 nan 8.230 nan 0.000 0.469 172 S N 0.652 116.316 115.700 -0.061 0.000 2.519 172 S HA 0.674 5.143 4.470 -0.002 0.000 0.309 172 S C 0.838 175.434 174.600 -0.006 0.000 1.100 172 S CA 0.299 58.470 58.200 -0.049 0.000 1.059 172 S CB 1.561 64.718 63.200 -0.072 0.000 1.008 172 S HN 2.284 nan 8.310 nan 0.000 0.478 173 A N 4.474 127.322 122.820 0.046 0.000 1.972 173 A HA 0.012 4.331 4.320 -0.002 0.000 0.219 173 A C 1.882 179.565 177.584 0.165 0.000 1.169 173 A CA 1.371 53.508 52.037 0.167 0.000 0.635 173 A CB -0.729 18.447 19.000 0.294 0.000 0.810 173 A HN 0.888 nan 8.150 nan 0.000 0.446 174 L N 0.164 121.293 121.223 -0.156 0.000 2.046 174 L HA -0.098 4.241 4.340 -0.002 0.000 0.208 174 L C 2.483 179.213 176.870 -0.233 0.000 1.077 174 L CA 2.723 57.234 54.840 -0.549 0.000 0.747 174 L CB -0.427 41.258 42.059 -0.624 0.000 0.896 174 L HN 0.553 nan 8.230 nan 0.000 0.432 175 T N -5.828 108.654 114.554 -0.121 0.000 3.044 175 T HA 0.182 4.531 4.350 -0.002 0.000 0.260 175 T C 0.846 175.536 174.700 -0.016 0.000 1.019 175 T CA 0.382 62.442 62.100 -0.067 0.000 0.921 175 T CB 0.297 69.123 68.868 -0.070 0.000 1.053 175 T HN 0.314 nan 8.240 nan 0.000 0.533 176 Q N 0.214 120.021 119.800 0.012 0.000 2.406 176 Q HA -0.179 4.160 4.340 -0.002 0.000 0.236 176 Q C 0.118 176.135 176.000 0.029 0.000 0.799 176 Q CA 1.211 57.039 55.803 0.042 0.000 1.286 176 Q CB -1.779 26.991 28.738 0.052 0.000 1.615 176 Q HN 0.712 nan 8.270 nan 0.000 0.621 177 K N 0.054 120.453 120.400 -0.001 0.000 2.368 177 K HA 0.294 4.613 4.320 -0.002 0.000 0.282 177 K C 1.290 177.877 176.600 -0.021 0.000 1.035 177 K CA 1.025 57.305 56.287 -0.011 0.000 0.973 177 K CB 0.043 32.527 32.500 -0.026 0.000 0.957 177 K HN 0.382 nan 8.250 nan 0.000 0.474 178 G N 3.337 112.124 108.800 -0.021 0.000 2.253 178 G HA2 -0.272 3.687 3.960 -0.002 0.000 0.251 178 G HA3 -0.272 3.687 3.960 -0.002 0.000 0.251 178 G C 0.559 175.436 174.900 -0.039 0.000 0.998 178 G CA 0.200 45.269 45.100 -0.053 0.000 0.621 178 G HN 0.556 nan 8.290 nan 0.000 0.524 179 L N 1.343 122.583 121.223 0.028 0.000 1.994 179 L HA 0.121 4.460 4.340 -0.002 0.000 0.208 179 L C 2.739 179.707 176.870 0.164 0.000 1.071 179 L CA 2.984 57.889 54.840 0.108 0.000 0.745 179 L CB -0.778 41.408 42.059 0.212 0.000 0.892 179 L HN 0.499 nan 8.230 nan 0.000 0.431 180 K N -1.412 119.102 120.400 0.189 0.000 2.152 180 K HA -0.182 4.137 4.320 -0.002 0.000 0.206 180 K C 1.737 178.391 176.600 0.089 0.000 1.048 180 K CA 1.839 58.253 56.287 0.212 0.000 0.933 180 K CB 0.013 32.611 32.500 0.165 0.000 0.721 180 K HN 0.387 nan 8.250 nan 0.000 0.447 181 T N 0.362 114.917 114.554 0.002 0.000 2.812 181 T HA -0.077 4.272 4.350 -0.002 0.000 0.264 181 T C 1.898 176.509 174.700 -0.148 0.000 1.042 181 T CA 1.086 63.151 62.100 -0.059 0.000 1.140 181 T CB -0.147 68.675 68.868 -0.076 0.000 0.870 181 T HN -0.021 nan 8.240 nan 0.000 0.445 182 V N 1.125 120.887 119.914 -0.252 0.000 2.252 182 V HA -0.199 3.920 4.120 -0.002 0.000 0.249 182 V C 2.161 177.886 176.094 -0.615 0.000 1.056 182 V CA 1.914 63.912 62.300 -0.504 0.000 1.022 182 V CB -0.768 30.623 31.823 -0.719 0.000 0.641 182 V HN 0.403 nan 8.190 nan 0.000 0.445 183 F N -0.037 119.746 119.950 -0.277 0.000 2.187 183 F HA -0.046 4.480 4.527 -0.002 0.000 0.295 183 F C 2.309 178.036 175.800 -0.121 0.000 1.091 183 F CA 1.294 59.125 58.000 -0.283 0.000 1.308 183 F CB -0.784 37.836 39.000 -0.634 0.000 1.030 183 F HN 0.138 nan 8.300 nan 0.000 0.487 184 D N 0.360 120.801 120.400 0.067 0.000 2.149 184 D HA -0.170 4.469 4.640 -0.002 0.000 0.194 184 D C 2.023 178.310 176.300 -0.022 0.000 1.001 184 D CA 1.378 55.404 54.000 0.044 0.000 0.849 184 D CB -0.273 40.552 40.800 0.042 0.000 0.939 184 D HN 0.298 nan 8.370 nan 0.000 0.449 185 E N -0.127 120.027 120.200 -0.076 0.000 2.371 185 E HA 0.052 4.401 4.350 -0.002 0.000 0.194 185 E C 1.950 178.486 176.600 -0.107 0.000 1.012 185 E CA 0.315 56.660 56.400 -0.092 0.000 0.860 185 E CB 0.133 29.764 29.700 -0.115 0.000 0.811 185 E HN 0.199 nan 8.360 nan 0.000 0.502 186 A N 1.093 123.835 122.820 -0.130 0.000 1.930 186 A HA -0.110 4.209 4.320 -0.002 0.000 0.217 186 A C 2.196 179.741 177.584 -0.066 0.000 1.175 186 A CA 0.826 52.801 52.037 -0.102 0.000 0.627 186 A CB -0.397 18.539 19.000 -0.107 0.000 0.815 186 A HN 0.118 nan 8.150 nan 0.000 0.443 187 I N -0.546 119.992 120.570 -0.052 0.000 2.286 187 I HA -0.177 3.992 4.170 -0.002 0.000 0.245 187 I C 2.211 178.259 176.117 -0.116 0.000 1.104 187 I CA 0.976 62.218 61.300 -0.096 0.000 1.397 187 I CB -0.166 37.780 38.000 -0.090 0.000 1.072 187 I HN 0.264 nan 8.210 nan 0.000 0.417 188 I N 0.518 121.041 120.570 -0.079 0.000 2.286 188 I HA -0.291 3.878 4.170 -0.002 0.000 0.248 188 I C 2.638 178.714 176.117 -0.068 0.000 1.115 188 I CA 1.277 62.537 61.300 -0.067 0.000 1.392 188 I CB -0.312 37.661 38.000 -0.045 0.000 1.065 188 I HN 0.192 nan 8.210 nan 0.000 0.418 189 A N 0.672 123.450 122.820 -0.070 0.000 1.969 189 A HA -0.127 4.192 4.320 -0.002 0.000 0.218 189 A C 2.244 179.792 177.584 -0.060 0.000 1.169 189 A CA 1.194 53.193 52.037 -0.063 0.000 0.635 189 A CB -0.661 18.298 19.000 -0.068 0.000 0.810 189 A HN 0.385 nan 8.150 nan 0.000 0.445 190 I N -0.708 119.816 120.570 -0.077 0.000 2.179 190 I HA -0.204 3.966 4.170 -0.002 0.000 0.242 190 I C 1.860 177.932 176.117 -0.076 0.000 1.088 190 I CA 0.850 62.102 61.300 -0.080 0.000 1.357 190 I CB -0.214 37.719 38.000 -0.113 0.000 1.051 190 I HN 0.194 nan 8.210 nan 0.000 0.409 191 L N 0.027 121.191 121.223 -0.099 0.000 2.418 191 L HA 0.044 4.383 4.340 -0.002 0.000 0.218 191 L C 1.065 177.915 176.870 -0.034 0.000 1.125 191 L CA 1.090 55.885 54.840 -0.075 0.000 0.835 191 L CB -1.364 40.632 42.059 -0.106 0.000 0.953 191 L HN 0.085 nan 8.230 nan 0.000 0.454 192 T N 1.720 116.253 114.554 -0.035 0.000 2.793 192 T HA 0.319 4.668 4.350 -0.002 0.000 0.289 192 T C -1.032 173.661 174.700 -0.013 0.000 0.956 192 T CA 0.004 62.092 62.100 -0.021 0.000 1.177 192 T CB 0.476 69.329 68.868 -0.027 0.000 0.897 192 T HN 0.323 nan 8.240 nan 0.000 0.533 193 P HA 0.000 nan 4.420 nan 0.000 0.216 193 P CA 0.000 63.101 63.100 0.001 0.000 0.800 193 P CB 0.000 31.704 31.700 0.007 0.000 0.726