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 1s5u_1_A DATA FIRST_RESID 4 DATA SEQUENCE TLFRWPVRVY YEDTDAGGVV YHASYVAFYE RARTEMLRHH HFSQQALMAE DATA SEQUENCE RVAFVVRKMT VEYYAPARLD DMLEIQTEIT SMRGTSLVFT QRIVNAENTL DATA SEQUENCE LNEAEVLVVC VDPLKMKPRA LPKSIVAEF 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 4 T HA 0.000 nan 4.350 nan 0.000 0.228 4 T C 0.000 174.752 174.700 0.086 0.000 1.109 4 T CA 0.000 62.145 62.100 0.076 0.000 1.349 4 T CB 0.000 68.937 68.868 0.115 0.000 0.612 5 L N 5.906 127.184 121.223 0.091 0.000 2.280 5 L HA 0.807 5.142 4.340 -0.008 0.000 0.287 5 L C -1.064 175.888 176.870 0.137 0.000 1.023 5 L CA -0.556 54.344 54.840 0.100 0.000 0.819 5 L CB 0.623 42.715 42.059 0.055 0.000 1.212 5 L HN 0.659 nan 8.230 nan 0.000 0.420 6 F N 5.443 125.406 119.950 0.022 0.000 2.404 6 F HA 0.626 5.149 4.527 -0.006 0.000 0.345 6 F C -0.095 175.730 175.800 0.042 0.000 1.110 6 F CA -0.297 57.705 58.000 0.004 0.000 1.130 6 F CB 0.666 39.673 39.000 0.012 0.000 1.129 6 F HN 0.493 nan 8.300 nan 0.000 0.500 7 R N 5.463 125.516 120.500 -0.746 0.000 2.637 7 R HA 0.341 4.676 4.340 -0.008 0.000 0.291 7 R C -1.649 174.280 176.300 -0.618 0.000 0.963 7 R CA -0.807 54.998 56.100 -0.492 0.000 0.901 7 R CB 2.147 32.278 30.300 -0.282 0.000 1.160 7 R HN 0.806 nan 8.270 nan 0.000 0.457 8 W N 5.791 126.806 121.300 -0.474 0.000 2.968 8 W HA 0.321 4.979 4.660 -0.004 0.000 0.337 8 W C -2.950 173.452 176.519 -0.196 0.000 1.060 8 W CA -2.066 55.085 57.345 -0.323 0.000 1.240 8 W CB 2.194 31.568 29.460 -0.143 0.000 1.370 8 W HN 0.423 nan 8.180 nan 0.000 0.459 9 P HA 0.312 nan 4.420 nan 0.000 0.278 9 P C -1.202 175.646 177.300 -0.753 0.000 1.238 9 P CA -0.023 62.675 63.100 -0.670 0.000 0.794 9 P CB 2.627 33.977 31.700 -0.582 0.000 0.955 10 V N 3.238 122.863 119.914 -0.481 0.000 2.612 10 V HA 0.328 4.443 4.120 -0.008 0.000 0.301 10 V C 0.145 175.984 176.094 -0.424 0.000 1.059 10 V CA -0.723 61.297 62.300 -0.467 0.000 0.886 10 V CB 1.962 33.392 31.823 -0.656 0.000 1.007 10 V HN 0.536 nan 8.190 nan 0.000 0.426 11 R N 3.634 123.916 120.500 -0.363 0.000 2.349 11 R HA 0.648 4.983 4.340 -0.008 0.000 0.299 11 R C -1.018 174.944 176.300 -0.564 0.000 1.027 11 R CA -0.201 55.629 56.100 -0.450 0.000 0.958 11 R CB 1.531 31.535 30.300 -0.493 0.000 1.047 11 R HN 0.478 nan 8.270 nan 0.000 0.468 12 V N 6.349 125.970 119.914 -0.488 0.000 2.432 12 V HA 0.284 4.399 4.120 -0.008 0.000 0.271 12 V C -0.542 175.264 176.094 -0.480 0.000 1.046 12 V CA -0.117 62.001 62.300 -0.304 0.000 0.945 12 V CB 0.311 32.053 31.823 -0.134 0.000 0.992 12 V HN 0.650 nan 8.190 nan 0.000 0.471 13 Y N 2.542 122.839 120.300 -0.004 0.000 2.631 13 Y HA 0.381 4.927 4.550 -0.006 0.000 0.328 13 Y C 0.963 176.856 175.900 -0.012 0.000 1.118 13 Y CA -0.835 57.250 58.100 -0.025 0.000 1.206 13 Y CB 0.743 39.227 38.460 0.039 0.000 1.337 13 Y HN 0.482 nan 8.280 nan 0.000 0.515 14 Y N 0.576 120.994 120.300 0.196 0.000 2.193 14 Y HA -0.304 4.242 4.550 -0.007 0.000 0.285 14 Y C 2.305 178.253 175.900 0.080 0.000 1.166 14 Y CA 1.915 60.075 58.100 0.099 0.000 1.181 14 Y CB 0.044 38.547 38.460 0.072 0.000 0.976 14 Y HN 0.706 nan 8.280 nan 0.000 0.520 15 E N -0.360 119.996 120.200 0.261 0.000 2.267 15 E HA -0.222 4.123 4.350 -0.008 0.000 0.197 15 E C 0.829 177.498 176.600 0.114 0.000 0.998 15 E CA 1.615 58.106 56.400 0.152 0.000 0.830 15 E CB -0.269 29.509 29.700 0.129 0.000 0.751 15 E HN 0.516 nan 8.360 nan 0.000 0.491 16 D N 1.329 121.816 120.400 0.145 0.000 2.354 16 D HA -0.018 4.617 4.640 -0.008 0.000 0.209 16 D C 0.920 177.234 176.300 0.024 0.000 1.015 16 D CA 1.042 55.090 54.000 0.081 0.000 0.867 16 D CB 0.365 41.281 40.800 0.194 0.000 0.933 16 D HN 0.318 nan 8.370 nan 0.000 0.520 17 T N -0.284 114.304 114.554 0.057 0.000 2.912 17 T HA 0.447 4.792 4.350 -0.008 0.000 0.280 17 T C -0.273 174.457 174.700 0.050 0.000 0.989 17 T CA -0.828 61.302 62.100 0.050 0.000 0.995 17 T CB 2.297 71.199 68.868 0.058 0.000 1.077 17 T HN -0.074 nan 8.240 nan 0.000 0.531 18 D N -0.812 119.621 120.400 0.056 0.000 2.614 18 D HA 0.567 5.202 4.640 -0.008 0.000 0.264 18 D C 1.224 177.550 176.300 0.042 0.000 1.092 18 D CA -0.618 53.396 54.000 0.022 0.000 1.071 18 D CB 0.752 41.572 40.800 0.033 0.000 1.443 18 D HN 0.607 nan 8.370 nan 0.000 0.528 19 A N -0.310 122.523 122.820 0.021 0.000 2.139 19 A HA 0.068 4.384 4.320 -0.008 0.000 0.221 19 A C 1.945 179.552 177.584 0.038 0.000 1.159 19 A CA 1.835 53.888 52.037 0.027 0.000 0.662 19 A CB -1.473 17.533 19.000 0.010 0.000 0.796 19 A HN 0.676 nan 8.150 nan 0.000 0.463 20 G N -1.789 107.040 108.800 0.047 0.000 2.598 20 G HA2 0.293 4.249 3.960 -0.008 0.000 0.215 20 G HA3 0.293 4.249 3.960 -0.008 0.000 0.215 20 G C 1.235 176.163 174.900 0.047 0.000 1.131 20 G CA 0.648 45.776 45.100 0.046 0.000 0.785 20 G HN 1.675 nan 8.290 nan 0.000 0.539 21 G N -1.687 107.145 108.800 0.053 0.000 2.157 21 G HA2 -0.038 3.917 3.960 -0.008 0.000 0.239 21 G HA3 -0.038 3.917 3.960 -0.008 0.000 0.239 21 G C 0.277 175.204 174.900 0.044 0.000 0.982 21 G CA 0.685 45.815 45.100 0.050 0.000 0.650 21 G HN 1.578 nan 8.290 nan 0.000 0.527 22 V N -3.446 116.501 119.914 0.054 0.000 3.156 22 V HA 0.893 5.008 4.120 -0.008 0.000 0.311 22 V C 0.790 176.913 176.094 0.049 0.000 1.208 22 V CA -1.100 61.235 62.300 0.059 0.000 1.063 22 V CB 1.672 33.544 31.823 0.082 0.000 1.098 22 V HN 0.617 nan 8.190 nan 0.000 0.452 23 V N 1.561 121.489 119.914 0.023 0.000 2.585 23 V HA 0.096 4.211 4.120 -0.008 0.000 0.296 23 V C 0.005 176.041 176.094 -0.097 0.000 1.035 23 V CA 0.146 62.370 62.300 -0.126 0.000 1.084 23 V CB 0.238 31.810 31.823 -0.419 0.000 0.953 23 V HN 0.843 nan 8.190 nan 0.000 0.483 24 Y N 6.202 126.368 120.300 -0.223 0.000 2.526 24 Y HA 0.045 4.590 4.550 -0.009 0.000 0.330 24 Y C 1.895 177.687 175.900 -0.179 0.000 1.156 24 Y CA -0.528 57.488 58.100 -0.141 0.000 1.419 24 Y CB 0.359 38.730 38.460 -0.149 0.000 1.250 24 Y HN 0.832 nan 8.280 nan 0.000 0.540 25 H N 3.858 122.579 119.070 -0.581 0.000 2.422 25 H HA -0.160 4.391 4.556 -0.009 0.000 0.298 25 H C 1.484 176.637 175.328 -0.292 0.000 1.098 25 H CA 1.528 57.339 56.048 -0.395 0.000 1.315 25 H CB -0.763 28.601 29.762 -0.664 0.000 1.382 25 H HN 0.654 nan 8.280 nan 0.000 0.523 26 A N 0.761 122.870 122.820 -1.184 0.000 2.119 26 A HA -0.013 4.302 4.320 -0.008 0.000 0.217 26 A C 2.574 179.981 177.584 -0.296 0.000 1.153 26 A CA 0.928 52.599 52.037 -0.610 0.000 0.692 26 A CB -0.384 18.295 19.000 -0.535 0.000 0.799 26 A HN 0.468 nan 8.150 nan 0.000 0.458 27 S N -1.043 114.438 115.700 -0.365 0.000 2.383 27 S HA -0.104 4.361 4.470 -0.008 0.000 0.227 27 S C 1.664 175.713 174.600 -0.918 0.000 1.026 27 S CA 1.168 59.030 58.200 -0.564 0.000 0.981 27 S CB -0.507 62.324 63.200 -0.615 0.000 0.818 27 S HN 0.693 nan 8.310 nan 0.000 0.472 28 Y N 1.443 121.422 120.300 -0.535 0.000 2.224 28 Y HA -0.085 4.460 4.550 -0.009 0.000 0.289 28 Y C 2.438 178.236 175.900 -0.170 0.000 1.146 28 Y CA 0.227 58.087 58.100 -0.400 0.000 1.182 28 Y CB -1.007 37.441 38.460 -0.021 0.000 0.983 28 Y HN 0.042 nan 8.280 nan 0.000 0.524 29 V N -0.206 119.794 119.914 0.143 0.000 2.332 29 V HA -0.351 3.764 4.120 -0.008 0.000 0.248 29 V C 2.510 178.693 176.094 0.148 0.000 1.055 29 V CA 1.789 64.224 62.300 0.225 0.000 1.038 29 V CB -1.371 30.519 31.823 0.111 0.000 0.651 29 V HN 0.466 nan 8.190 nan 0.000 0.450 30 A N -0.300 122.523 122.820 0.005 0.000 1.898 30 A HA -0.150 4.165 4.320 -0.008 0.000 0.216 30 A C 2.026 179.739 177.584 0.214 0.000 1.181 30 A CA 1.617 53.691 52.037 0.062 0.000 0.620 30 A CB -0.630 18.373 19.000 0.006 0.000 0.819 30 A HN 0.443 nan 8.150 nan 0.000 0.442 31 F N -1.158 118.830 119.950 0.063 0.000 2.126 31 F HA -0.139 4.383 4.527 -0.008 0.000 0.299 31 F C 2.183 178.011 175.800 0.046 0.000 1.096 31 F CA 0.539 58.565 58.000 0.042 0.000 1.255 31 F CB -1.536 37.448 39.000 -0.028 0.000 0.997 31 F HN 0.299 nan 8.300 nan 0.000 0.479 32 Y N 0.243 120.709 120.300 0.276 0.000 2.224 32 Y HA -0.180 4.366 4.550 -0.007 0.000 0.289 32 Y C 2.563 178.480 175.900 0.027 0.000 1.146 32 Y CA 1.428 59.605 58.100 0.128 0.000 1.182 32 Y CB -0.724 37.775 38.460 0.065 0.000 0.983 32 Y HN 0.044 nan 8.280 nan 0.000 0.524 33 E N 0.856 121.170 120.200 0.189 0.000 2.072 33 E HA -0.186 4.159 4.350 -0.008 0.000 0.191 33 E C 2.169 178.779 176.600 0.017 0.000 0.985 33 E CA 1.059 57.492 56.400 0.054 0.000 0.801 33 E CB -0.064 29.674 29.700 0.063 0.000 0.750 33 E HN 0.441 nan 8.360 nan 0.000 0.452 34 R N 0.141 120.688 120.500 0.077 0.000 2.091 34 R HA -0.127 4.208 4.340 -0.008 0.000 0.238 34 R C 2.467 178.665 176.300 -0.169 0.000 1.136 34 R CA 1.420 57.516 56.100 -0.006 0.000 0.959 34 R CB -0.429 29.946 30.300 0.125 0.000 0.856 34 R HN 0.147 nan 8.270 nan 0.000 0.437 35 A N 1.322 124.125 122.820 -0.028 0.000 1.902 35 A HA -0.162 4.153 4.320 -0.008 0.000 0.217 35 A C 2.098 179.664 177.584 -0.030 0.000 1.181 35 A CA 1.193 53.245 52.037 0.027 0.000 0.623 35 A CB -0.343 18.800 19.000 0.238 0.000 0.818 35 A HN 0.227 nan 8.150 nan 0.000 0.443 36 R N -1.072 119.341 120.500 -0.145 0.000 2.092 36 R HA -0.073 4.263 4.340 -0.008 0.000 0.231 36 R C 2.199 178.352 176.300 -0.246 0.000 1.119 36 R CA 1.678 57.577 56.100 -0.335 0.000 0.970 36 R CB -0.732 29.171 30.300 -0.661 0.000 0.864 36 R HN 0.493 nan 8.270 nan 0.000 0.440 37 T N 1.104 115.542 114.554 -0.194 0.000 2.746 37 T HA -0.095 4.250 4.350 -0.008 0.000 0.267 37 T C 1.545 176.123 174.700 -0.203 0.000 1.039 37 T CA 1.106 63.119 62.100 -0.146 0.000 1.142 37 T CB -0.037 68.766 68.868 -0.108 0.000 0.866 37 T HN 0.198 nan 8.240 nan 0.000 0.444 38 E N 0.803 120.796 120.200 -0.345 0.000 2.152 38 E HA 0.004 4.349 4.350 -0.008 0.000 0.192 38 E C 2.039 178.315 176.600 -0.540 0.000 0.983 38 E CA 0.502 56.649 56.400 -0.422 0.000 0.818 38 E CB -0.358 28.882 29.700 -0.767 0.000 0.758 38 E HN 0.494 nan 8.360 nan 0.000 0.467 39 M N 0.111 119.234 119.600 -0.794 0.000 2.117 39 M HA -0.181 4.294 4.480 -0.008 0.000 0.262 39 M C 1.795 177.975 176.300 -0.200 0.000 1.065 39 M CA 1.145 55.783 55.300 -1.104 0.000 1.114 39 M CB 0.039 32.258 32.600 -0.636 0.000 1.361 39 M HN 0.064 nan 8.290 nan 0.000 0.408 40 L N 0.199 121.432 121.223 0.017 0.000 2.046 40 L HA -0.174 4.162 4.340 -0.008 0.000 0.208 40 L C 2.569 179.576 176.870 0.228 0.000 1.077 40 L CA 1.790 56.819 54.840 0.314 0.000 0.747 40 L CB -1.035 41.157 42.059 0.223 0.000 0.896 40 L HN 0.322 nan 8.230 nan 0.000 0.432 41 R N -1.459 119.066 120.500 0.042 0.000 2.120 41 R HA -0.229 4.107 4.340 -0.008 0.000 0.234 41 R C 2.360 178.607 176.300 -0.089 0.000 1.123 41 R CA 1.287 57.387 56.100 -0.000 0.000 0.975 41 R CB -0.261 30.021 30.300 -0.030 0.000 0.866 41 R HN 0.426 nan 8.270 nan 0.000 0.446 42 H N -0.559 118.370 119.070 -0.235 0.000 2.456 42 H HA -0.100 4.451 4.556 -0.008 0.000 0.296 42 H C 0.899 175.865 175.328 -0.605 0.000 1.079 42 H CA 1.654 57.490 56.048 -0.353 0.000 1.322 42 H CB 0.039 29.573 29.762 -0.380 0.000 1.388 42 H HN 0.281 nan 8.280 nan 0.000 0.538 43 H N -0.203 118.690 119.070 -0.294 0.000 2.519 43 H HA 0.099 4.650 4.556 -0.008 0.000 0.289 43 H C 0.046 174.970 175.328 -0.673 0.000 1.040 43 H CA 0.603 56.417 56.048 -0.390 0.000 1.165 43 H CB 0.053 29.868 29.762 0.088 0.000 1.462 43 H HN 0.576 nan 8.280 nan 0.000 0.555 44 H N -1.584 117.314 119.070 -0.287 0.000 2.969 44 H HA -0.170 4.381 4.556 -0.008 0.000 0.269 44 H C -0.816 174.276 175.328 -0.392 0.000 1.230 44 H CA 0.555 56.402 56.048 -0.334 0.000 1.123 44 H CB -2.432 27.104 29.762 -0.378 0.000 1.289 44 H HN 0.180 nan 8.280 nan 0.000 0.364 45 F N 0.718 120.719 119.950 0.086 0.000 2.436 45 F HA 0.449 4.971 4.527 -0.008 0.000 0.340 45 F C 0.702 176.541 175.800 0.065 0.000 1.113 45 F CA -0.678 57.363 58.000 0.070 0.000 1.022 45 F CB 2.044 41.074 39.000 0.050 0.000 1.128 45 F HN -0.012 nan 8.300 nan 0.000 0.466 46 S N 2.702 118.560 115.700 0.262 0.000 2.498 46 S HA 0.263 4.728 4.470 -0.008 0.000 0.317 46 S C 0.548 175.240 174.600 0.154 0.000 1.090 46 S CA -0.519 57.778 58.200 0.162 0.000 1.089 46 S CB 1.102 64.370 63.200 0.112 0.000 0.997 46 S HN 0.772 nan 8.310 nan 0.000 0.470 47 Q N 2.314 122.197 119.800 0.138 0.000 2.291 47 Q HA -0.144 4.191 4.340 -0.008 0.000 0.205 47 Q C 1.802 177.848 176.000 0.075 0.000 0.970 47 Q CA 1.238 57.116 55.803 0.125 0.000 0.876 47 Q CB -0.036 28.784 28.738 0.138 0.000 0.935 47 Q HN 0.829 nan 8.270 nan 0.000 0.455 48 Q N 0.583 120.423 119.800 0.067 0.000 2.079 48 Q HA -0.104 4.231 4.340 -0.008 0.000 0.200 48 Q C 1.848 177.873 176.000 0.042 0.000 0.974 48 Q CA 1.708 57.539 55.803 0.047 0.000 0.840 48 Q CB -0.268 28.497 28.738 0.044 0.000 0.898 48 Q HN 0.326 nan 8.270 nan 0.000 0.430 49 A N 0.310 123.164 122.820 0.056 0.000 1.898 49 A HA -0.093 4.222 4.320 -0.008 0.000 0.216 49 A C 2.124 179.733 177.584 0.042 0.000 1.181 49 A CA 1.347 53.415 52.037 0.052 0.000 0.620 49 A CB -0.783 18.260 19.000 0.072 0.000 0.819 49 A HN 0.456 nan 8.150 nan 0.000 0.442 50 L N -1.129 120.124 121.223 0.049 0.000 2.046 50 L HA -0.219 4.116 4.340 -0.008 0.000 0.208 50 L C 2.864 179.718 176.870 -0.028 0.000 1.077 50 L CA 1.485 56.331 54.840 0.010 0.000 0.747 50 L CB -0.507 41.556 42.059 0.007 0.000 0.896 50 L HN 0.419 nan 8.230 nan 0.000 0.432 51 M N -0.611 118.979 119.600 -0.017 0.000 2.144 51 M HA -0.238 4.238 4.480 -0.008 0.000 0.260 51 M C 2.421 178.706 176.300 -0.024 0.000 1.067 51 M CA 1.911 57.194 55.300 -0.029 0.000 1.095 51 M CB -0.490 32.104 32.600 -0.011 0.000 1.365 51 M HN 0.355 nan 8.290 nan 0.000 0.406 52 A N 0.004 122.819 122.820 -0.009 0.000 2.070 52 A HA -0.143 4.172 4.320 -0.008 0.000 0.220 52 A C 1.597 179.173 177.584 -0.013 0.000 1.159 52 A CA 1.376 53.409 52.037 -0.006 0.000 0.656 52 A CB -0.514 18.488 19.000 0.004 0.000 0.800 52 A HN 0.592 nan 8.150 nan 0.000 0.453 53 E N -0.961 119.227 120.200 -0.020 0.000 2.444 53 E HA 0.168 4.513 4.350 -0.008 0.000 0.191 53 E C -0.360 176.212 176.600 -0.047 0.000 1.041 53 E CA -0.395 55.988 56.400 -0.027 0.000 0.883 53 E CB 0.093 29.780 29.700 -0.022 0.000 1.024 53 E HN 0.467 nan 8.360 nan 0.000 0.470 54 R N -0.019 120.450 120.500 -0.052 0.000 3.423 54 R HA -0.133 4.202 4.340 -0.008 0.000 0.271 54 R C -1.092 175.143 176.300 -0.108 0.000 1.093 54 R CA 0.213 56.272 56.100 -0.068 0.000 0.730 54 R CB -2.038 28.230 30.300 -0.053 0.000 1.190 54 R HN -0.032 nan 8.270 nan 0.000 0.437 55 V N 0.181 120.011 119.914 -0.141 0.000 2.483 55 V HA 0.837 4.952 4.120 -0.008 0.000 0.297 55 V C 0.077 175.974 176.094 -0.328 0.000 1.027 55 V CA -0.081 62.070 62.300 -0.248 0.000 0.855 55 V CB 1.776 33.453 31.823 -0.243 0.000 0.995 55 V HN 0.408 nan 8.190 nan 0.000 0.424 56 A N 4.396 126.946 122.820 -0.451 0.000 2.569 56 A HA 0.985 5.300 4.320 -0.008 0.000 0.290 56 A C -1.753 175.448 177.584 -0.639 0.000 1.136 56 A CA -0.480 51.304 52.037 -0.422 0.000 0.710 56 A CB 1.711 20.613 19.000 -0.163 0.000 1.303 56 A HN 0.546 nan 8.150 nan 0.000 0.413 57 F N 0.159 120.114 119.950 0.009 0.000 2.507 57 F HA 0.591 5.113 4.527 -0.008 0.000 0.325 57 F C 0.217 176.031 175.800 0.023 0.000 1.116 57 F CA -0.626 57.390 58.000 0.026 0.000 0.930 57 F CB 2.400 41.429 39.000 0.049 0.000 1.146 57 F HN 0.561 nan 8.300 nan 0.000 0.447 58 V N 0.467 120.497 119.914 0.193 0.000 2.823 58 V HA 0.739 4.855 4.120 -0.008 0.000 0.312 58 V C -0.813 175.349 176.094 0.114 0.000 1.072 58 V CA -1.074 61.296 62.300 0.117 0.000 0.937 58 V CB 1.510 33.372 31.823 0.064 0.000 1.013 58 V HN 0.448 nan 8.190 nan 0.000 0.430 59 V N 4.163 124.125 119.914 0.079 0.000 2.470 59 V HA 0.331 4.446 4.120 -0.008 0.000 0.276 59 V C 1.304 177.430 176.094 0.053 0.000 1.040 59 V CA 0.129 62.467 62.300 0.064 0.000 1.008 59 V CB 0.646 32.492 31.823 0.039 0.000 0.990 59 V HN 1.069 nan 8.190 nan 0.000 0.477 60 R N 4.261 124.794 120.500 0.055 0.000 2.146 60 R HA 0.251 4.586 4.340 -0.008 0.000 0.206 60 R C 0.609 176.926 176.300 0.029 0.000 1.049 60 R CA 1.017 57.142 56.100 0.041 0.000 1.029 60 R CB 0.221 30.547 30.300 0.044 0.000 0.949 60 R HN 0.662 nan 8.270 nan 0.000 0.471 61 K N -0.333 120.083 120.400 0.027 0.000 2.542 61 K HA 0.360 4.675 4.320 -0.008 0.000 0.259 61 K C -1.909 174.693 176.600 0.004 0.000 0.932 61 K CA -0.652 55.644 56.287 0.014 0.000 0.820 61 K CB 1.552 34.058 32.500 0.010 0.000 1.345 61 K HN 0.074 nan 8.250 nan 0.000 0.432 62 M N 2.587 122.181 119.600 -0.009 0.000 2.322 62 M HA 0.355 4.830 4.480 -0.008 0.000 0.286 62 M C -1.800 174.473 176.300 -0.046 0.000 1.111 62 M CA -0.188 55.090 55.300 -0.036 0.000 0.941 62 M CB 2.524 35.103 32.600 -0.034 0.000 1.671 62 M HN 0.572 nan 8.290 nan 0.000 0.470 63 T N 3.783 118.290 114.554 -0.079 0.000 2.812 63 T HA 0.701 5.046 4.350 -0.008 0.000 0.282 63 T C -1.223 173.382 174.700 -0.159 0.000 0.990 63 T CA -0.505 61.543 62.100 -0.086 0.000 0.960 63 T CB 1.632 70.459 68.868 -0.069 0.000 0.948 63 T HN 0.462 nan 8.240 nan 0.000 0.438 64 V N 3.071 122.873 119.914 -0.187 0.000 2.588 64 V HA 0.531 4.646 4.120 -0.008 0.000 0.304 64 V C -0.259 175.547 176.094 -0.480 0.000 1.042 64 V CA -0.872 61.208 62.300 -0.368 0.000 0.877 64 V CB 1.965 33.536 31.823 -0.421 0.000 0.996 64 V HN 0.870 nan 8.190 nan 0.000 0.425 65 E N 2.876 122.738 120.200 -0.564 0.000 2.176 65 E HA 0.555 4.900 4.350 -0.008 0.000 0.267 65 E C -1.845 174.195 176.600 -0.933 0.000 0.893 65 E CA -0.575 55.469 56.400 -0.594 0.000 0.761 65 E CB 1.385 30.823 29.700 -0.437 0.000 1.133 65 E HN 0.624 nan 8.360 nan 0.000 0.409 66 Y N 3.413 123.382 120.300 -0.553 0.000 2.330 66 Y HA 0.257 4.801 4.550 -0.009 0.000 0.336 66 Y C -0.143 175.426 175.900 -0.553 0.000 1.036 66 Y CA -0.334 57.472 58.100 -0.490 0.000 1.125 66 Y CB 0.836 39.151 38.460 -0.243 0.000 1.194 66 Y HN 0.619 nan 8.280 nan 0.000 0.469 67 Y N 0.772 121.118 120.300 0.078 0.000 2.664 67 Y HA 0.616 5.161 4.550 -0.009 0.000 0.278 67 Y C 0.718 176.644 175.900 0.044 0.000 1.130 67 Y CA -0.143 57.983 58.100 0.043 0.000 1.260 67 Y CB 0.412 38.878 38.460 0.010 0.000 1.369 67 Y HN 0.548 nan 8.280 nan 0.000 0.499 68 A N 0.897 123.833 122.820 0.195 0.000 2.539 68 A HA 0.695 5.010 4.320 -0.008 0.000 0.296 68 A C -2.921 174.737 177.584 0.124 0.000 1.073 68 A CA -1.625 50.492 52.037 0.133 0.000 0.700 68 A CB 1.221 20.290 19.000 0.115 0.000 1.296 68 A HN -0.114 nan 8.150 nan 0.000 0.405 69 P HA 0.595 nan 4.420 nan 0.000 0.281 69 P C -0.536 176.875 177.300 0.185 0.000 1.264 69 P CA -0.167 63.041 63.100 0.179 0.000 0.824 69 P CB 1.830 33.609 31.700 0.132 0.000 1.092 70 A N 2.256 125.236 122.820 0.266 0.000 2.337 70 A HA 0.722 5.037 4.320 -0.008 0.000 0.331 70 A C 0.025 177.674 177.584 0.108 0.000 1.137 70 A CA -0.752 51.404 52.037 0.198 0.000 0.807 70 A CB 1.161 20.347 19.000 0.310 0.000 1.250 70 A HN 0.515 nan 8.150 nan 0.000 0.468 71 R N -0.089 120.436 120.500 0.041 0.000 2.930 71 R HA 0.493 4.828 4.340 -0.008 0.000 0.257 71 R C -1.007 175.254 176.300 -0.065 0.000 1.107 71 R CA -1.137 54.960 56.100 -0.004 0.000 0.999 71 R CB 1.232 31.527 30.300 -0.008 0.000 1.209 71 R HN 0.633 nan 8.270 nan 0.000 0.486 72 L N 2.145 123.302 121.223 -0.111 0.000 2.601 72 L HA -0.086 4.249 4.340 -0.008 0.000 0.277 72 L C -0.014 176.733 176.870 -0.206 0.000 1.219 72 L CA 1.538 56.249 54.840 -0.215 0.000 0.915 72 L CB -0.195 41.665 42.059 -0.332 0.000 1.160 72 L HN 0.769 nan 8.230 nan 0.000 0.494 73 D N 0.687 120.932 120.400 -0.258 0.000 2.911 73 D HA -0.205 4.430 4.640 -0.008 0.000 0.199 73 D C -0.297 175.880 176.300 -0.205 0.000 1.041 73 D CA 1.397 55.247 54.000 -0.250 0.000 1.013 73 D CB -0.838 39.852 40.800 -0.184 0.000 1.093 73 D HN 0.764 nan 8.370 nan 0.000 0.431 74 D N -0.065 120.237 120.400 -0.163 0.000 2.399 74 D HA 0.270 4.905 4.640 -0.008 0.000 0.241 74 D C 0.549 176.748 176.300 -0.168 0.000 1.133 74 D CA 0.104 54.030 54.000 -0.124 0.000 0.890 74 D CB 0.499 41.260 40.800 -0.064 0.000 1.201 74 D HN 0.131 nan 8.370 nan 0.000 0.432 75 M N 3.307 122.817 119.600 -0.151 0.000 2.088 75 M HA 0.322 4.797 4.480 -0.008 0.000 0.346 75 M C -1.526 174.681 176.300 -0.155 0.000 1.111 75 M CA -0.254 54.935 55.300 -0.184 0.000 1.017 75 M CB 0.404 32.901 32.600 -0.172 0.000 1.568 75 M HN 0.225 nan 8.290 nan 0.000 0.445 76 L N 2.559 123.673 121.223 -0.183 0.000 2.365 76 L HA 0.665 5.000 4.340 -0.008 0.000 0.267 76 L C -0.226 176.545 176.870 -0.165 0.000 1.033 76 L CA -0.828 53.932 54.840 -0.134 0.000 0.802 76 L CB 1.598 43.600 42.059 -0.094 0.000 1.267 76 L HN 0.615 nan 8.230 nan 0.000 0.457 77 E N 1.345 121.481 120.200 -0.107 0.000 2.246 77 E HA 0.392 4.737 4.350 -0.008 0.000 0.266 77 E C -1.482 175.095 176.600 -0.038 0.000 0.880 77 E CA -0.701 55.635 56.400 -0.107 0.000 0.762 77 E CB 1.611 31.253 29.700 -0.097 0.000 1.180 77 E HN 0.307 nan 8.360 nan 0.000 0.416 78 I N 3.670 124.241 120.570 0.002 0.000 2.336 78 I HA 0.236 4.401 4.170 -0.008 0.000 0.292 78 I C -0.009 176.173 176.117 0.109 0.000 0.991 78 I CA -0.485 60.868 61.300 0.089 0.000 1.227 78 I CB 1.109 39.213 38.000 0.173 0.000 1.366 78 I HN 0.580 nan 8.210 nan 0.000 0.466 79 Q N 4.628 124.508 119.800 0.135 0.000 2.293 79 Q HA 0.610 4.945 4.340 -0.008 0.000 0.261 79 Q C -0.736 175.381 176.000 0.195 0.000 0.960 79 Q CA -0.581 55.294 55.803 0.121 0.000 0.882 79 Q CB 2.402 31.188 28.738 0.080 0.000 1.275 79 Q HN 0.555 nan 8.270 nan 0.000 0.445 80 T N 2.205 116.895 114.554 0.227 0.000 2.886 80 T HA 0.466 4.811 4.350 -0.008 0.000 0.292 80 T C -1.014 173.819 174.700 0.222 0.000 1.012 80 T CA -0.838 61.419 62.100 0.261 0.000 0.982 80 T CB 1.403 70.471 68.868 0.332 0.000 1.018 80 T HN 0.500 nan 8.240 nan 0.000 0.451 81 E N 1.778 122.083 120.200 0.174 0.000 2.308 81 E HA 0.447 4.792 4.350 -0.008 0.000 0.275 81 E C -1.011 175.578 176.600 -0.019 0.000 0.890 81 E CA -0.730 55.713 56.400 0.071 0.000 0.754 81 E CB 2.349 32.074 29.700 0.043 0.000 1.207 81 E HN 0.470 nan 8.360 nan 0.000 0.426 82 I N 2.725 123.184 120.570 -0.184 0.000 2.301 82 I HA 0.065 4.230 4.170 -0.008 0.000 0.292 82 I C 1.172 177.147 176.117 -0.237 0.000 1.046 82 I CA 0.013 61.071 61.300 -0.404 0.000 1.282 82 I CB 0.893 38.534 38.000 -0.598 0.000 1.409 82 I HN 0.744 nan 8.210 nan 0.000 0.484 83 T N 0.138 114.575 114.554 -0.195 0.000 3.037 83 T HA 0.186 4.531 4.350 -0.008 0.000 0.251 83 T C 0.609 175.241 174.700 -0.114 0.000 1.079 83 T CA -0.063 61.967 62.100 -0.117 0.000 1.067 83 T CB 0.216 69.040 68.868 -0.073 0.000 0.948 83 T HN 0.423 nan 8.240 nan 0.000 0.496 84 S N 0.366 115.974 115.700 -0.154 0.000 2.533 84 S HA 0.674 5.139 4.470 -0.008 0.000 0.271 84 S C -1.230 173.287 174.600 -0.138 0.000 1.143 84 S CA -0.857 57.274 58.200 -0.116 0.000 0.891 84 S CB 1.953 65.104 63.200 -0.083 0.000 1.105 84 S HN 0.309 nan 8.310 nan 0.000 0.468 85 M N 2.832 122.378 119.600 -0.091 0.000 2.213 85 M HA 0.484 4.960 4.480 -0.008 0.000 0.286 85 M C -0.439 175.839 176.300 -0.036 0.000 1.008 85 M CA -0.341 54.917 55.300 -0.071 0.000 0.937 85 M CB 2.134 34.703 32.600 -0.053 0.000 1.600 85 M HN 0.547 nan 8.290 nan 0.000 0.450 86 R N 0.365 120.850 120.500 -0.024 0.000 3.084 86 R HA 0.641 4.977 4.340 -0.008 0.000 0.234 86 R C 1.215 177.515 176.300 -0.001 0.000 1.433 86 R CA -0.540 55.553 56.100 -0.011 0.000 1.053 86 R CB 0.584 30.878 30.300 -0.010 0.000 1.449 86 R HN 0.855 nan 8.270 nan 0.000 0.505 87 G N -0.079 108.721 108.800 0.000 0.000 2.672 87 G HA2 -0.339 3.616 3.960 -0.008 0.000 0.218 87 G HA3 -0.339 3.616 3.960 -0.008 0.000 0.218 87 G C 1.118 176.024 174.900 0.010 0.000 1.238 87 G CA 2.053 47.154 45.100 0.002 0.000 0.791 87 G HN 0.630 nan 8.290 nan 0.000 0.606 88 T N -2.695 111.868 114.554 0.015 0.000 3.054 88 T HA 0.475 4.820 4.350 -0.008 0.000 0.255 88 T C 0.618 175.354 174.700 0.059 0.000 1.035 88 T CA 0.649 62.766 62.100 0.028 0.000 0.941 88 T CB 0.147 69.024 68.868 0.015 0.000 1.026 88 T HN 0.738 nan 8.240 nan 0.000 0.533 89 S N 1.188 116.918 115.700 0.050 0.000 2.685 89 S HA 0.851 5.317 4.470 -0.008 0.000 0.282 89 S C -1.683 172.927 174.600 0.017 0.000 1.159 89 S CA -1.050 57.188 58.200 0.063 0.000 0.833 89 S CB 1.904 65.134 63.200 0.050 0.000 1.151 89 S HN 0.497 nan 8.310 nan 0.000 0.485 90 L N -1.509 119.709 121.223 -0.009 0.000 2.465 90 L HA 0.885 5.220 4.340 -0.008 0.000 0.257 90 L C -1.232 175.542 176.870 -0.160 0.000 0.988 90 L CA -1.053 53.704 54.840 -0.138 0.000 0.827 90 L CB 1.004 42.901 42.059 -0.269 0.000 1.397 90 L HN 0.528 nan 8.230 nan 0.000 0.410 91 V N 1.705 121.482 119.914 -0.227 0.000 2.384 91 V HA 0.559 4.674 4.120 -0.008 0.000 0.287 91 V C -0.674 175.271 176.094 -0.248 0.000 1.020 91 V CA -0.083 62.132 62.300 -0.141 0.000 0.850 91 V CB 1.178 32.954 31.823 -0.079 0.000 0.987 91 V HN 0.576 nan 8.190 nan 0.000 0.436 92 F N 1.966 121.867 119.950 -0.081 0.000 2.422 92 F HA 0.571 5.093 4.527 -0.008 0.000 0.333 92 F C 0.801 176.549 175.800 -0.087 0.000 1.095 92 F CA -0.278 57.668 58.000 -0.091 0.000 1.038 92 F CB 1.959 40.903 39.000 -0.094 0.000 1.156 92 F HN 0.310 nan 8.300 nan 0.000 0.483 93 T N 3.466 118.090 114.554 0.116 0.000 2.791 93 T HA 0.456 4.802 4.350 -0.008 0.000 0.288 93 T C -0.612 174.132 174.700 0.073 0.000 0.999 93 T CA -0.698 61.428 62.100 0.045 0.000 0.952 93 T CB 0.920 69.799 68.868 0.018 0.000 0.938 93 T HN 0.508 nan 8.240 nan 0.000 0.444 94 Q N 2.072 121.882 119.800 0.017 0.000 2.451 94 Q HA 0.761 5.096 4.340 -0.008 0.000 0.281 94 Q C -0.581 175.514 176.000 0.158 0.000 1.099 94 Q CA -1.316 54.548 55.803 0.103 0.000 0.806 94 Q CB 3.003 31.801 28.738 0.101 0.000 1.419 94 Q HN 0.688 nan 8.270 nan 0.000 0.427 95 R N 0.017 120.703 120.500 0.310 0.000 2.680 95 R HA 0.682 5.017 4.340 -0.008 0.000 0.269 95 R C -1.567 174.879 176.300 0.243 0.000 1.026 95 R CA -0.762 55.507 56.100 0.281 0.000 0.889 95 R CB 1.183 31.571 30.300 0.146 0.000 1.241 95 R HN 0.528 nan 8.270 nan 0.000 0.463 96 I N 2.602 123.261 120.570 0.148 0.000 2.436 96 I HA 0.463 4.628 4.170 -0.008 0.000 0.289 96 I C -0.243 175.899 176.117 0.043 0.000 1.010 96 I CA -1.200 60.126 61.300 0.043 0.000 1.098 96 I CB 2.104 40.072 38.000 -0.053 0.000 1.266 96 I HN 0.590 nan 8.210 nan 0.000 0.434 97 V N 2.602 122.534 119.914 0.029 0.000 3.001 97 V HA 0.678 4.794 4.120 -0.008 0.000 0.314 97 V C -0.682 175.415 176.094 0.006 0.000 1.099 97 V CA -0.725 61.587 62.300 0.021 0.000 0.989 97 V CB 1.860 33.688 31.823 0.008 0.000 1.040 97 V HN 0.832 nan 8.190 nan 0.000 0.434 98 N N 1.989 120.692 118.700 0.005 0.000 2.593 98 N HA 0.588 5.323 4.740 -0.008 0.000 0.304 98 N C 1.029 176.521 175.510 -0.031 0.000 1.296 98 N CA -0.140 52.904 53.050 -0.011 0.000 0.950 98 N CB 0.584 39.074 38.487 0.005 0.000 1.127 98 N HN 0.994 nan 8.380 nan 0.000 0.587 99 A N -1.129 121.666 122.820 -0.041 0.000 2.131 99 A HA -0.116 4.199 4.320 -0.008 0.000 0.220 99 A C 1.056 178.617 177.584 -0.037 0.000 1.158 99 A CA 1.375 53.383 52.037 -0.048 0.000 0.665 99 A CB -0.761 18.207 19.000 -0.053 0.000 0.795 99 A HN 0.764 nan 8.150 nan 0.000 0.460 100 E N -1.220 118.964 120.200 -0.027 0.000 2.501 100 E HA 0.138 4.483 4.350 -0.008 0.000 0.201 100 E C 0.380 176.968 176.600 -0.020 0.000 1.016 100 E CA -0.046 56.340 56.400 -0.022 0.000 0.920 100 E CB -0.028 29.662 29.700 -0.017 0.000 1.023 100 E HN 0.616 nan 8.360 nan 0.000 0.474 101 N N 0.592 119.280 118.700 -0.020 0.000 2.829 101 N HA -0.147 4.588 4.740 -0.008 0.000 0.250 101 N C -0.889 174.614 175.510 -0.011 0.000 1.090 101 N CA 0.293 53.333 53.050 -0.017 0.000 0.781 101 N CB -0.672 37.803 38.487 -0.020 0.000 1.124 101 N HN 0.090 nan 8.380 nan 0.000 0.559 102 T N 1.489 116.041 114.554 -0.004 0.000 2.870 102 T HA 0.205 4.550 4.350 -0.008 0.000 0.300 102 T C 0.311 175.021 174.700 0.017 0.000 0.989 102 T CA -0.312 61.789 62.100 0.002 0.000 1.139 102 T CB 1.292 70.168 68.868 0.012 0.000 0.920 102 T HN 0.222 nan 8.240 nan 0.000 0.537 103 L N 5.560 126.790 121.223 0.011 0.000 2.385 103 L HA 0.234 4.570 4.340 -0.008 0.000 0.281 103 L C 0.804 177.748 176.870 0.123 0.000 1.106 103 L CA 0.252 55.121 54.840 0.047 0.000 0.856 103 L CB -0.362 41.692 42.059 -0.008 0.000 1.186 103 L HN 0.697 nan 8.230 nan 0.000 0.453 104 L N 3.843 125.126 121.223 0.100 0.000 2.127 104 L HA 0.137 4.473 4.340 -0.008 0.000 0.203 104 L C 0.188 177.087 176.870 0.049 0.000 1.080 104 L CA 0.525 55.408 54.840 0.072 0.000 0.768 104 L CB -0.377 41.683 42.059 0.001 0.000 0.924 104 L HN 0.877 nan 8.230 nan 0.000 0.444 105 N N -0.951 117.760 118.700 0.019 0.000 3.185 105 N HA 0.331 5.066 4.740 -0.008 0.000 0.238 105 N C -1.512 174.028 175.510 0.051 0.000 1.451 105 N CA -0.990 51.996 53.050 -0.105 0.000 0.888 105 N CB 1.150 39.385 38.487 -0.420 0.000 1.413 105 N HN 0.112 nan 8.380 nan 0.000 0.511 106 E N -0.499 119.682 120.200 -0.031 0.000 2.408 106 E HA 0.848 5.193 4.350 -0.008 0.000 0.275 106 E C -1.594 174.905 176.600 -0.170 0.000 0.935 106 E CA -1.569 54.849 56.400 0.029 0.000 0.775 106 E CB 2.333 32.094 29.700 0.101 0.000 1.277 106 E HN 0.806 nan 8.360 nan 0.000 0.455 107 A N 1.195 123.854 122.820 -0.269 0.000 2.587 107 A HA 0.598 4.913 4.320 -0.008 0.000 0.293 107 A C -1.490 175.945 177.584 -0.248 0.000 1.087 107 A CA -0.741 51.064 52.037 -0.386 0.000 0.692 107 A CB 2.078 20.593 19.000 -0.809 0.000 1.291 107 A HN 0.714 nan 8.150 nan 0.000 0.407 108 E N 0.886 120.979 120.200 -0.178 0.000 2.191 108 E HA 0.595 4.941 4.350 -0.008 0.000 0.263 108 E C -1.769 174.785 176.600 -0.077 0.000 0.881 108 E CA -0.502 55.844 56.400 -0.090 0.000 0.757 108 E CB 1.673 31.340 29.700 -0.057 0.000 1.147 108 E HN 0.445 nan 8.360 nan 0.000 0.414 109 V N 5.265 125.170 119.914 -0.016 0.000 2.444 109 V HA 0.306 4.422 4.120 -0.008 0.000 0.294 109 V C -0.596 175.562 176.094 0.106 0.000 1.022 109 V CA -0.947 61.366 62.300 0.022 0.000 0.850 109 V CB 1.292 33.110 31.823 -0.008 0.000 0.992 109 V HN 0.644 nan 8.190 nan 0.000 0.426 110 L N 7.056 128.320 121.223 0.068 0.000 2.260 110 L HA 0.638 4.973 4.340 -0.008 0.000 0.289 110 L C -0.396 176.541 176.870 0.113 0.000 1.057 110 L CA 0.338 55.224 54.840 0.076 0.000 0.811 110 L CB 1.232 43.314 42.059 0.039 0.000 1.184 110 L HN 0.467 nan 8.230 nan 0.000 0.429 111 V N 6.010 126.025 119.914 0.168 0.000 2.459 111 V HA 0.546 4.661 4.120 -0.008 0.000 0.295 111 V C -0.276 175.937 176.094 0.198 0.000 1.029 111 V CA -0.691 61.733 62.300 0.208 0.000 0.874 111 V CB 1.886 33.907 31.823 0.328 0.000 0.985 111 V HN 0.516 nan 8.190 nan 0.000 0.438 112 V N 3.535 123.563 119.914 0.190 0.000 2.513 112 V HA 0.351 4.466 4.120 -0.008 0.000 0.299 112 V C 0.110 176.317 176.094 0.188 0.000 1.035 112 V CA -0.626 61.768 62.300 0.157 0.000 0.889 112 V CB 1.820 33.692 31.823 0.083 0.000 0.988 112 V HN 1.035 nan 8.190 nan 0.000 0.440 113 C N 6.674 126.063 119.300 0.148 0.000 2.514 113 C HA 0.764 5.220 4.460 -0.008 0.000 0.392 113 C C 0.184 175.113 174.990 -0.101 0.000 1.294 113 C CA 0.044 59.037 59.018 -0.041 0.000 1.957 113 C CB -0.530 27.191 27.740 -0.033 0.000 2.541 113 C HN 0.924 nan 8.230 nan 0.000 0.569 114 V N 3.240 123.043 119.914 -0.185 0.000 3.159 114 V HA 0.619 4.734 4.120 -0.008 0.000 0.308 114 V C -0.854 175.154 176.094 -0.143 0.000 1.190 114 V CA -0.638 61.590 62.300 -0.120 0.000 1.037 114 V CB 1.895 33.677 31.823 -0.069 0.000 1.060 114 V HN 0.779 nan 8.190 nan 0.000 0.437 115 D N 3.226 123.569 120.400 -0.094 0.000 2.347 115 D HA 0.445 5.080 4.640 -0.008 0.000 0.235 115 D C -1.105 175.154 176.300 -0.067 0.000 1.149 115 D CA -2.185 51.765 54.000 -0.083 0.000 0.850 115 D CB 1.841 42.606 40.800 -0.059 0.000 1.061 115 D HN 0.418 nan 8.370 nan 0.000 0.487 116 P HA -0.188 nan 4.420 nan 0.000 0.216 116 P C 1.648 178.929 177.300 -0.033 0.000 1.150 116 P CA 0.960 64.030 63.100 -0.051 0.000 0.843 116 P CB 0.372 32.041 31.700 -0.052 0.000 0.787 117 L N -0.793 120.411 121.223 -0.032 0.000 2.141 117 L HA -0.067 4.268 4.340 -0.008 0.000 0.209 117 L C 2.371 179.229 176.870 -0.019 0.000 1.094 117 L CA 1.535 56.362 54.840 -0.022 0.000 0.763 117 L CB -0.644 41.402 42.059 -0.022 0.000 0.908 117 L HN -0.001 nan 8.230 nan 0.000 0.437 118 K N -1.128 119.259 120.400 -0.023 0.000 2.355 118 K HA 0.183 4.498 4.320 -0.008 0.000 0.198 118 K C 0.260 176.849 176.600 -0.018 0.000 1.039 118 K CA -0.253 56.023 56.287 -0.018 0.000 1.075 118 K CB 0.785 33.274 32.500 -0.019 0.000 0.870 118 K HN 0.038 nan 8.250 nan 0.000 0.540 119 M N 1.817 121.404 119.600 -0.023 0.000 2.302 119 M HA -0.207 4.268 4.480 -0.008 0.000 0.200 119 M C -0.595 175.694 176.300 -0.018 0.000 0.366 119 M CA 1.362 56.650 55.300 -0.020 0.000 0.440 119 M CB -2.049 30.545 32.600 -0.011 0.000 1.475 119 M HN 0.246 nan 8.290 nan 0.000 0.905 120 K N -0.391 119.994 120.400 -0.024 0.000 2.270 120 K HA 0.788 5.103 4.320 -0.008 0.000 0.255 120 K C -2.856 173.727 176.600 -0.028 0.000 0.936 120 K CA -1.932 54.342 56.287 -0.021 0.000 0.809 120 K CB 1.877 34.365 32.500 -0.019 0.000 1.131 120 K HN -0.160 nan 8.250 nan 0.000 0.427 121 P HA -0.057 nan 4.420 nan 0.000 0.266 121 P C -1.122 176.160 177.300 -0.030 0.000 1.193 121 P CA 0.052 63.139 63.100 -0.021 0.000 0.770 121 P CB 0.432 32.128 31.700 -0.006 0.000 0.836 122 R N 1.252 121.728 120.500 -0.040 0.000 2.707 122 R HA 0.813 5.148 4.340 -0.008 0.000 0.272 122 R C -1.126 175.152 176.300 -0.037 0.000 1.011 122 R CA -1.305 54.769 56.100 -0.044 0.000 0.893 122 R CB 1.147 31.408 30.300 -0.064 0.000 1.233 122 R HN 0.326 nan 8.270 nan 0.000 0.464 123 A N 2.903 125.704 122.820 -0.031 0.000 2.531 123 A HA 0.223 4.539 4.320 -0.008 0.000 0.236 123 A C 0.324 177.891 177.584 -0.028 0.000 1.062 123 A CA -0.395 51.629 52.037 -0.022 0.000 0.760 123 A CB 0.002 18.989 19.000 -0.021 0.000 0.995 123 A HN 0.623 nan 8.150 nan 0.000 0.501 124 L N 3.223 124.443 121.223 -0.006 0.000 2.525 124 L HA 0.115 4.450 4.340 -0.008 0.000 0.278 124 L C -1.808 175.037 176.870 -0.042 0.000 1.218 124 L CA -1.187 53.654 54.840 0.002 0.000 0.878 124 L CB 0.005 42.086 42.059 0.037 0.000 1.127 124 L HN 0.500 nan 8.230 nan 0.000 0.492 125 P HA 0.023 nan 4.420 nan 0.000 0.266 125 P C 0.030 177.276 177.300 -0.088 0.000 1.195 125 P CA -0.062 62.982 63.100 -0.092 0.000 0.768 125 P CB 0.582 32.200 31.700 -0.136 0.000 0.838 126 K N 1.135 121.503 120.400 -0.053 0.000 2.097 126 K HA -0.121 4.195 4.320 -0.008 0.000 0.205 126 K C 2.018 178.599 176.600 -0.032 0.000 1.050 126 K CA 1.891 58.156 56.287 -0.036 0.000 0.938 126 K CB -0.396 32.095 32.500 -0.016 0.000 0.718 126 K HN 0.553 nan 8.250 nan 0.000 0.442 127 S N 1.237 116.929 115.700 -0.013 0.000 2.400 127 S HA -0.142 4.323 4.470 -0.008 0.000 0.232 127 S C 1.986 176.630 174.600 0.073 0.000 1.025 127 S CA 1.012 59.254 58.200 0.070 0.000 0.993 127 S CB -0.491 62.799 63.200 0.150 0.000 0.808 127 S HN 0.209 nan 8.310 nan 0.000 0.478 128 I N 1.094 121.522 120.570 -0.237 0.000 2.333 128 I HA -0.060 4.105 4.170 -0.008 0.000 0.246 128 I C 2.339 178.182 176.117 -0.457 0.000 1.106 128 I CA 0.686 61.598 61.300 -0.646 0.000 1.411 128 I CB -0.332 37.154 38.000 -0.856 0.000 1.082 128 I HN 0.209 nan 8.210 nan 0.000 0.420 129 V N 1.263 121.052 119.914 -0.208 0.000 2.343 129 V HA -0.265 3.850 4.120 -0.008 0.000 0.247 129 V C 2.768 178.846 176.094 -0.026 0.000 1.051 129 V CA 1.891 64.144 62.300 -0.079 0.000 1.036 129 V CB -1.091 30.711 31.823 -0.036 0.000 0.654 129 V HN 0.465 nan 8.190 nan 0.000 0.451 130 A N -0.118 122.691 122.820 -0.017 0.000 1.908 130 A HA -0.275 4.040 4.320 -0.008 0.000 0.218 130 A C 2.210 179.823 177.584 0.049 0.000 1.181 130 A CA 2.228 54.280 52.037 0.025 0.000 0.627 130 A CB -0.459 18.562 19.000 0.036 0.000 0.818 130 A HN 0.550 nan 8.150 nan 0.000 0.445 131 E N -1.034 119.188 120.200 0.038 0.000 2.072 131 E HA 0.088 4.433 4.350 -0.008 0.000 0.190 131 E C 0.567 177.225 176.600 0.097 0.000 0.982 131 E CA 0.355 56.801 56.400 0.076 0.000 0.803 131 E CB -0.156 29.608 29.700 0.106 0.000 0.755 131 E HN 0.642 nan 8.360 nan 0.000 0.453 132 F N 0.000 119.856 119.950 -0.156 0.000 2.286 132 F HA 0.000 4.522 4.527 -0.008 0.000 0.279 132 F CA 0.000 57.878 58.000 -0.203 0.000 1.383 132 F CB 0.000 38.872 39.000 -0.213 0.000 1.145 132 F HN 0.000 nan 8.300 nan 0.000 0.574