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_C DATA FIRST_RESID 4 DATA SEQUENCE TLFRWPVRVY YEDTDAGGVV YHASYVAFYE RARTEMLRHH HFSQQALMAE DATA SEQUENCE RVAFVVRKMT VEYYAPARLD DMLEIQTEIT SMRGTSLVFT QRIVNAENTL DATA SEQUENCE LNEAEVLVVC VDPLKMKPRA LPKSIVAEFK 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 0.000 174.872 174.700 0.287 0.000 1.109 4 T CA 0.000 62.258 62.100 0.263 0.000 1.349 4 T CB 0.000 69.006 68.868 0.229 0.000 0.612 5 L N 3.001 124.352 121.223 0.213 0.000 2.667 5 L HA 0.566 4.906 4.340 0.000 0.000 0.278 5 L C -0.533 176.501 176.870 0.272 0.000 1.217 5 L CA 0.206 55.168 54.840 0.203 0.000 0.935 5 L CB -0.232 41.901 42.059 0.124 0.000 1.193 5 L HN 0.422 nan 8.230 nan 0.000 0.493 6 F N 5.786 125.804 119.950 0.113 0.000 2.529 6 F HA 0.614 5.141 4.527 0.000 0.000 0.320 6 F C -0.337 175.520 175.800 0.095 0.000 1.118 6 F CA -0.752 57.294 58.000 0.076 0.000 0.915 6 F CB 1.097 40.162 39.000 0.108 0.000 1.161 6 F HN 0.497 nan 8.300 nan 0.000 0.445 7 R N 4.878 124.965 120.500 -0.688 0.000 2.460 7 R HA 0.336 4.676 4.340 0.000 0.000 0.303 7 R C -1.583 174.361 176.300 -0.593 0.000 0.968 7 R CA -0.729 55.103 56.100 -0.447 0.000 0.889 7 R CB 1.943 32.070 30.300 -0.289 0.000 1.123 7 R HN 0.782 nan 8.270 nan 0.000 0.455 8 W N 6.023 127.079 121.300 -0.406 0.000 2.756 8 W HA 0.316 4.976 4.660 -0.000 0.000 0.333 8 W C -2.848 173.572 176.519 -0.165 0.000 1.025 8 W CA -2.180 55.013 57.345 -0.253 0.000 1.246 8 W CB 2.160 31.614 29.460 -0.010 0.000 1.358 8 W HN 0.426 nan 8.180 nan 0.000 0.444 9 P HA 0.303 nan 4.420 nan 0.000 0.278 9 P C -1.214 175.640 177.300 -0.742 0.000 1.238 9 P CA -0.017 62.699 63.100 -0.639 0.000 0.794 9 P CB 2.668 34.034 31.700 -0.557 0.000 0.955 10 V N 3.121 122.744 119.914 -0.485 0.000 2.668 10 V HA 0.331 4.451 4.120 0.000 0.000 0.304 10 V C 0.094 175.917 176.094 -0.451 0.000 1.071 10 V CA -0.720 61.287 62.300 -0.489 0.000 0.894 10 V CB 2.064 33.495 31.823 -0.654 0.000 1.008 10 V HN 0.537 nan 8.190 nan 0.000 0.425 11 R N 3.614 123.867 120.500 -0.413 0.000 2.349 11 R HA 0.645 4.985 4.340 0.000 0.000 0.299 11 R C -1.046 174.878 176.300 -0.627 0.000 1.027 11 R CA -0.222 55.576 56.100 -0.504 0.000 0.958 11 R CB 1.538 31.500 30.300 -0.562 0.000 1.047 11 R HN 0.476 nan 8.270 nan 0.000 0.468 12 V N 6.538 126.150 119.914 -0.504 0.000 2.432 12 V HA 0.264 4.384 4.120 0.000 0.000 0.271 12 V C -0.506 175.316 176.094 -0.454 0.000 1.046 12 V CA -0.073 62.047 62.300 -0.300 0.000 0.945 12 V CB 0.174 31.922 31.823 -0.124 0.000 0.992 12 V HN 0.646 nan 8.190 nan 0.000 0.471 13 Y N 2.692 122.998 120.300 0.009 0.000 2.631 13 Y HA 0.385 4.935 4.550 -0.000 0.000 0.328 13 Y C 0.968 176.867 175.900 -0.002 0.000 1.118 13 Y CA -0.900 57.192 58.100 -0.013 0.000 1.206 13 Y CB 0.666 39.156 38.460 0.050 0.000 1.337 13 Y HN 0.480 nan 8.280 nan 0.000 0.515 14 Y N 0.513 120.939 120.300 0.210 0.000 2.193 14 Y HA -0.291 4.259 4.550 0.000 0.000 0.285 14 Y C 2.310 178.261 175.900 0.085 0.000 1.166 14 Y CA 1.905 60.069 58.100 0.108 0.000 1.181 14 Y CB 0.001 38.506 38.460 0.076 0.000 0.976 14 Y HN 0.697 nan 8.280 nan 0.000 0.520 15 E N -0.303 120.056 120.200 0.265 0.000 2.209 15 E HA -0.225 4.125 4.350 0.000 0.000 0.196 15 E C 0.842 177.511 176.600 0.116 0.000 0.993 15 E CA 1.637 58.130 56.400 0.154 0.000 0.819 15 E CB -0.292 29.488 29.700 0.134 0.000 0.745 15 E HN 0.513 nan 8.360 nan 0.000 0.477 16 D N 1.362 121.849 120.400 0.145 0.000 2.333 16 D HA -0.023 4.617 4.640 0.000 0.000 0.208 16 D C 1.003 177.319 176.300 0.027 0.000 0.984 16 D CA 1.096 55.140 54.000 0.074 0.000 0.873 16 D CB 0.295 41.197 40.800 0.172 0.000 0.935 16 D HN 0.328 nan 8.370 nan 0.000 0.521 17 T N -0.272 114.319 114.554 0.063 0.000 2.912 17 T HA 0.435 4.785 4.350 0.000 0.000 0.280 17 T C -0.265 174.476 174.700 0.068 0.000 0.989 17 T CA -0.820 61.316 62.100 0.059 0.000 0.995 17 T CB 2.237 71.139 68.868 0.056 0.000 1.077 17 T HN -0.057 nan 8.240 nan 0.000 0.531 18 D N -0.963 119.484 120.400 0.079 0.000 2.566 18 D HA 0.561 5.201 4.640 0.000 0.000 0.254 18 D C 1.156 177.495 176.300 0.065 0.000 1.090 18 D CA -0.610 53.423 54.000 0.054 0.000 1.034 18 D CB 0.793 41.644 40.800 0.085 0.000 1.434 18 D HN 0.608 nan 8.370 nan 0.000 0.509 19 A N -0.299 122.547 122.820 0.044 0.000 2.139 19 A HA 0.087 4.407 4.320 0.000 0.000 0.221 19 A C 1.900 179.514 177.584 0.051 0.000 1.159 19 A CA 1.728 53.791 52.037 0.044 0.000 0.662 19 A CB -1.412 17.604 19.000 0.026 0.000 0.796 19 A HN 0.673 nan 8.150 nan 0.000 0.463 20 G N -1.825 107.012 108.800 0.061 0.000 2.744 20 G HA2 0.322 4.282 3.960 0.000 0.000 0.211 20 G HA3 0.322 4.282 3.960 0.000 0.000 0.211 20 G C 1.199 176.133 174.900 0.056 0.000 1.143 20 G CA 0.515 45.649 45.100 0.057 0.000 0.788 20 G HN 1.637 nan 8.290 nan 0.000 0.534 21 G N -1.507 107.330 108.800 0.062 0.000 2.136 21 G HA2 -0.039 3.921 3.960 0.000 0.000 0.242 21 G HA3 -0.039 3.921 3.960 0.000 0.000 0.242 21 G C 0.264 175.195 174.900 0.051 0.000 0.989 21 G CA 0.766 45.899 45.100 0.055 0.000 0.682 21 G HN 1.598 nan 8.290 nan 0.000 0.522 22 V N -3.820 116.133 119.914 0.066 0.000 3.167 22 V HA 0.882 5.002 4.120 0.000 0.000 0.310 22 V C 0.751 176.886 176.094 0.067 0.000 1.207 22 V CA -1.127 61.217 62.300 0.074 0.000 1.059 22 V CB 1.770 33.655 31.823 0.104 0.000 1.079 22 V HN 0.624 nan 8.190 nan 0.000 0.446 23 V N 1.732 121.670 119.914 0.041 0.000 2.585 23 V HA 0.088 4.209 4.120 0.000 0.000 0.296 23 V C 0.040 176.103 176.094 -0.051 0.000 1.035 23 V CA 0.159 62.399 62.300 -0.100 0.000 1.084 23 V CB 0.257 31.841 31.823 -0.399 0.000 0.953 23 V HN 0.868 nan 8.190 nan 0.000 0.483 24 Y N 6.243 126.437 120.300 -0.176 0.000 2.620 24 Y HA 0.011 4.561 4.550 -0.000 0.000 0.330 24 Y C 1.906 177.747 175.900 -0.099 0.000 1.186 24 Y CA -0.356 57.688 58.100 -0.094 0.000 1.467 24 Y CB 0.299 38.688 38.460 -0.118 0.000 1.262 24 Y HN 0.835 nan 8.280 nan 0.000 0.550 25 H N 4.020 122.799 119.070 -0.485 0.000 2.460 25 H HA -0.165 4.391 4.556 0.000 0.000 0.297 25 H C 1.413 176.645 175.328 -0.160 0.000 1.103 25 H CA 1.540 57.457 56.048 -0.219 0.000 1.292 25 H CB -0.577 28.870 29.762 -0.524 0.000 1.376 25 H HN 0.665 nan 8.280 nan 0.000 0.531 26 A N 0.737 122.877 122.820 -1.132 0.000 2.067 26 A HA 0.014 4.334 4.320 0.000 0.000 0.217 26 A C 2.575 180.010 177.584 -0.249 0.000 1.156 26 A CA 0.792 52.485 52.037 -0.574 0.000 0.683 26 A CB -0.325 18.363 19.000 -0.519 0.000 0.808 26 A HN 0.457 nan 8.150 nan 0.000 0.455 27 S N -0.871 114.644 115.700 -0.308 0.000 2.402 27 S HA -0.134 4.336 4.470 0.000 0.000 0.229 27 S C 1.649 175.747 174.600 -0.837 0.000 1.021 27 S CA 1.287 59.186 58.200 -0.502 0.000 0.974 27 S CB -0.536 62.328 63.200 -0.560 0.000 0.800 27 S HN 0.697 nan 8.310 nan 0.000 0.484 28 Y N 1.396 121.399 120.300 -0.495 0.000 2.224 28 Y HA -0.107 4.443 4.550 -0.000 0.000 0.289 28 Y C 2.446 178.252 175.900 -0.157 0.000 1.146 28 Y CA 0.392 58.256 58.100 -0.393 0.000 1.182 28 Y CB -0.986 37.430 38.460 -0.072 0.000 0.983 28 Y HN 0.050 nan 8.280 nan 0.000 0.524 29 V N -0.224 119.779 119.914 0.149 0.000 2.332 29 V HA -0.350 3.770 4.120 0.000 0.000 0.248 29 V C 2.497 178.682 176.094 0.152 0.000 1.055 29 V CA 1.748 64.180 62.300 0.219 0.000 1.038 29 V CB -1.369 30.522 31.823 0.113 0.000 0.651 29 V HN 0.474 nan 8.190 nan 0.000 0.450 30 A N -0.289 122.547 122.820 0.027 0.000 1.898 30 A HA -0.143 4.178 4.320 0.000 0.000 0.216 30 A C 2.041 179.764 177.584 0.231 0.000 1.181 30 A CA 1.568 53.655 52.037 0.082 0.000 0.620 30 A CB -0.621 18.398 19.000 0.032 0.000 0.819 30 A HN 0.432 nan 8.150 nan 0.000 0.442 31 F N -1.066 118.912 119.950 0.047 0.000 2.126 31 F HA -0.151 4.377 4.527 0.001 0.000 0.299 31 F C 2.224 178.040 175.800 0.028 0.000 1.096 31 F CA 0.633 58.645 58.000 0.020 0.000 1.255 31 F CB -1.570 37.387 39.000 -0.071 0.000 0.997 31 F HN 0.307 nan 8.300 nan 0.000 0.479 32 Y N 0.207 120.671 120.300 0.273 0.000 2.224 32 Y HA -0.179 4.371 4.550 0.000 0.000 0.289 32 Y C 2.544 178.456 175.900 0.019 0.000 1.146 32 Y CA 1.406 59.581 58.100 0.125 0.000 1.182 32 Y CB -0.742 37.756 38.460 0.063 0.000 0.983 32 Y HN 0.045 nan 8.280 nan 0.000 0.524 33 E N 0.888 121.194 120.200 0.177 0.000 2.077 33 E HA -0.190 4.161 4.350 0.000 0.000 0.193 33 E C 2.125 178.719 176.600 -0.009 0.000 0.989 33 E CA 1.096 57.519 56.400 0.037 0.000 0.800 33 E CB -0.036 29.695 29.700 0.051 0.000 0.746 33 E HN 0.458 nan 8.360 nan 0.000 0.452 34 R N 0.077 120.608 120.500 0.051 0.000 2.081 34 R HA -0.078 4.263 4.340 0.000 0.000 0.235 34 R C 2.486 178.648 176.300 -0.230 0.000 1.131 34 R CA 1.319 57.393 56.100 -0.043 0.000 0.960 34 R CB -0.407 29.950 30.300 0.094 0.000 0.856 34 R HN 0.129 nan 8.270 nan 0.000 0.436 35 A N 1.357 124.128 122.820 -0.081 0.000 1.933 35 A HA -0.161 4.159 4.320 0.000 0.000 0.218 35 A C 2.095 179.628 177.584 -0.085 0.000 1.175 35 A CA 1.185 53.198 52.037 -0.040 0.000 0.628 35 A CB -0.335 18.797 19.000 0.220 0.000 0.814 35 A HN 0.215 nan 8.150 nan 0.000 0.444 36 R N -1.073 119.323 120.500 -0.174 0.000 2.075 36 R HA -0.072 4.268 4.340 0.000 0.000 0.232 36 R C 2.243 178.369 176.300 -0.291 0.000 1.126 36 R CA 1.712 57.586 56.100 -0.378 0.000 0.963 36 R CB -0.762 29.108 30.300 -0.716 0.000 0.858 36 R HN 0.503 nan 8.270 nan 0.000 0.435 37 T N 1.165 115.578 114.554 -0.234 0.000 2.746 37 T HA -0.108 4.242 4.350 0.000 0.000 0.267 37 T C 1.560 176.117 174.700 -0.237 0.000 1.039 37 T CA 1.165 63.160 62.100 -0.174 0.000 1.142 37 T CB -0.059 68.728 68.868 -0.135 0.000 0.866 37 T HN 0.204 nan 8.240 nan 0.000 0.444 38 E N 0.819 120.775 120.200 -0.406 0.000 2.152 38 E HA 0.010 4.360 4.350 0.000 0.000 0.192 38 E C 2.076 178.252 176.600 -0.707 0.000 0.983 38 E CA 0.455 56.527 56.400 -0.547 0.000 0.818 38 E CB -0.352 28.748 29.700 -0.999 0.000 0.758 38 E HN 0.441 nan 8.360 nan 0.000 0.467 39 M N 0.323 119.497 119.600 -0.710 0.000 2.132 39 M HA -0.106 4.374 4.480 0.000 0.000 0.263 39 M C 2.060 178.262 176.300 -0.162 0.000 1.065 39 M CA 1.069 55.840 55.300 -0.882 0.000 1.122 39 M CB -0.136 32.303 32.600 -0.268 0.000 1.365 39 M HN 0.077 nan 8.290 nan 0.000 0.411 40 L N -0.338 120.879 121.223 -0.010 0.000 2.083 40 L HA -0.218 4.122 4.340 0.000 0.000 0.209 40 L C 2.771 179.781 176.870 0.234 0.000 1.083 40 L CA 1.241 56.237 54.840 0.261 0.000 0.752 40 L CB -0.733 41.448 42.059 0.204 0.000 0.899 40 L HN 0.382 nan 8.230 nan 0.000 0.433 41 R N -0.588 119.923 120.500 0.019 0.000 2.096 41 R HA -0.242 4.098 4.340 0.000 0.000 0.235 41 R C 2.343 178.575 176.300 -0.114 0.000 1.127 41 R CA 1.628 57.716 56.100 -0.019 0.000 0.968 41 R CB -0.291 29.972 30.300 -0.062 0.000 0.861 41 R HN 0.363 nan 8.270 nan 0.000 0.440 42 H N -0.391 118.497 119.070 -0.304 0.000 2.457 42 H HA -0.111 4.445 4.556 0.000 0.000 0.297 42 H C 0.786 175.738 175.328 -0.627 0.000 1.092 42 H CA 1.779 57.574 56.048 -0.422 0.000 1.309 42 H CB 0.005 29.442 29.762 -0.541 0.000 1.382 42 H HN 0.311 nan 8.280 nan 0.000 0.535 43 H N -0.515 118.377 119.070 -0.297 0.000 2.505 43 H HA 0.111 4.667 4.556 0.000 0.000 0.289 43 H C 0.095 175.129 175.328 -0.491 0.000 1.052 43 H CA 0.526 56.355 56.048 -0.365 0.000 1.156 43 H CB 0.170 29.928 29.762 -0.007 0.000 1.507 43 H HN 0.564 nan 8.280 nan 0.000 0.548 44 H N -1.396 117.549 119.070 -0.208 0.000 3.109 44 H HA -0.171 4.385 4.556 0.000 0.000 0.245 44 H C -0.452 174.682 175.328 -0.324 0.000 1.187 44 H CA 0.537 56.420 56.048 -0.275 0.000 1.136 44 H CB -2.250 27.305 29.762 -0.345 0.000 1.243 44 H HN 0.247 nan 8.280 nan 0.000 0.328 45 F N 2.408 122.446 119.950 0.147 0.000 2.560 45 F HA 0.234 4.762 4.527 0.000 0.000 0.338 45 F C 1.175 177.045 175.800 0.117 0.000 1.201 45 F CA -0.004 58.093 58.000 0.161 0.000 1.291 45 F CB 0.231 39.374 39.000 0.238 0.000 1.627 45 F HN 0.047 nan 8.300 nan 0.000 0.588 46 S N -0.316 115.496 115.700 0.187 0.000 2.608 46 S HA 0.097 4.567 4.470 0.000 0.000 0.261 46 S C 1.352 176.036 174.600 0.141 0.000 1.314 46 S CA -0.794 57.482 58.200 0.126 0.000 0.992 46 S CB 0.924 64.172 63.200 0.081 0.000 0.935 46 S HN 0.459 nan 8.310 nan 0.000 0.564 47 Q N 0.557 120.416 119.800 0.098 0.000 2.096 47 Q HA -0.240 4.100 4.340 0.000 0.000 0.204 47 Q C 2.265 178.310 176.000 0.075 0.000 0.982 47 Q CA 2.049 57.903 55.803 0.084 0.000 0.850 47 Q CB -0.726 28.046 28.738 0.056 0.000 0.901 47 Q HN 0.963 nan 8.270 nan 0.000 0.422 48 Q N 0.336 120.175 119.800 0.065 0.000 2.061 48 Q HA -0.176 4.164 4.340 0.000 0.000 0.204 48 Q C 2.004 178.042 176.000 0.065 0.000 0.984 48 Q CA 1.799 57.634 55.803 0.053 0.000 0.846 48 Q CB -0.135 28.628 28.738 0.043 0.000 0.902 48 Q HN 0.357 nan 8.270 nan 0.000 0.421 49 A N 0.690 123.564 122.820 0.091 0.000 1.902 49 A HA -0.141 4.179 4.320 0.000 0.000 0.217 49 A C 2.083 179.761 177.584 0.157 0.000 1.181 49 A CA 1.294 53.401 52.037 0.116 0.000 0.623 49 A CB -0.671 18.406 19.000 0.128 0.000 0.818 49 A HN 0.468 nan 8.150 nan 0.000 0.443 50 L N -1.791 119.535 121.223 0.171 0.000 2.027 50 L HA -0.188 4.152 4.340 0.000 0.000 0.206 50 L C 2.742 179.632 176.870 0.034 0.000 1.074 50 L CA 1.700 56.610 54.840 0.116 0.000 0.745 50 L CB -0.470 41.643 42.059 0.090 0.000 0.898 50 L HN 0.467 nan 8.230 nan 0.000 0.433 51 M N 0.436 120.055 119.600 0.031 0.000 2.159 51 M HA -0.141 4.340 4.480 0.000 0.000 0.263 51 M C 2.222 178.530 176.300 0.013 0.000 1.063 51 M CA 2.024 57.329 55.300 0.009 0.000 1.110 51 M CB -0.550 32.058 32.600 0.014 0.000 1.374 51 M HN 0.169 nan 8.290 nan 0.000 0.411 52 A N -0.641 122.198 122.820 0.031 0.000 2.070 52 A HA -0.114 4.206 4.320 0.000 0.000 0.220 52 A C 1.883 179.484 177.584 0.029 0.000 1.159 52 A CA 1.594 53.649 52.037 0.029 0.000 0.656 52 A CB -0.722 18.300 19.000 0.036 0.000 0.800 52 A HN 0.666 nan 8.150 nan 0.000 0.453 53 E N -0.874 119.348 120.200 0.036 0.000 2.463 53 E HA 0.093 4.443 4.350 0.000 0.000 0.193 53 E C -0.419 176.175 176.600 -0.009 0.000 1.041 53 E CA -0.295 56.122 56.400 0.029 0.000 0.879 53 E CB 0.069 29.807 29.700 0.062 0.000 0.997 53 E HN 0.481 nan 8.360 nan 0.000 0.478 54 R N 0.108 120.597 120.500 -0.019 0.000 3.267 54 R HA -0.143 4.197 4.340 0.000 0.000 0.254 54 R C -1.065 175.186 176.300 -0.081 0.000 0.993 54 R CA 0.175 56.251 56.100 -0.040 0.000 0.670 54 R CB -1.731 28.552 30.300 -0.029 0.000 1.125 54 R HN -0.063 nan 8.270 nan 0.000 0.434 55 V N -0.343 119.500 119.914 -0.119 0.000 2.888 55 V HA 0.880 5.000 4.120 0.000 0.000 0.309 55 V C -0.441 175.465 176.094 -0.313 0.000 1.114 55 V CA -0.199 61.957 62.300 -0.241 0.000 0.940 55 V CB 2.162 33.801 31.823 -0.306 0.000 1.021 55 V HN 0.395 nan 8.190 nan 0.000 0.426 56 A N 3.364 125.936 122.820 -0.413 0.000 2.556 56 A HA 0.966 5.287 4.320 0.000 0.000 0.294 56 A C -1.823 175.468 177.584 -0.488 0.000 1.091 56 A CA -0.416 51.412 52.037 -0.348 0.000 0.704 56 A CB 1.617 20.534 19.000 -0.139 0.000 1.300 56 A HN 0.558 nan 8.150 nan 0.000 0.406 57 F N 0.410 120.359 119.950 -0.002 0.000 2.495 57 F HA 0.634 5.161 4.527 0.000 0.000 0.327 57 F C 0.048 175.846 175.800 -0.003 0.000 1.103 57 F CA -0.664 57.336 58.000 -0.001 0.000 0.949 57 F CB 2.352 41.354 39.000 0.004 0.000 1.142 57 F HN 0.313 nan 8.300 nan 0.000 0.457 58 V N 3.462 123.494 119.914 0.197 0.000 2.680 58 V HA 0.448 4.568 4.120 0.000 0.000 0.309 58 V C -0.532 175.619 176.094 0.095 0.000 1.052 58 V CA -1.067 61.297 62.300 0.107 0.000 0.908 58 V CB 2.179 34.039 31.823 0.063 0.000 1.001 58 V HN 0.468 nan 8.190 nan 0.000 0.431 59 V N 4.743 124.692 119.914 0.060 0.000 2.508 59 V HA 0.256 4.376 4.120 0.000 0.000 0.281 59 V C 1.177 177.292 176.094 0.035 0.000 1.041 59 V CA 0.158 62.482 62.300 0.040 0.000 1.016 59 V CB 0.872 32.706 31.823 0.019 0.000 0.984 59 V HN 0.926 nan 8.190 nan 0.000 0.478 60 R N 3.564 124.084 120.500 0.032 0.000 2.167 60 R HA 0.264 4.605 4.340 0.000 0.000 0.201 60 R C 0.646 176.954 176.300 0.013 0.000 1.024 60 R CA 0.439 56.553 56.100 0.024 0.000 1.053 60 R CB 0.408 30.723 30.300 0.024 0.000 0.987 60 R HN 0.669 nan 8.270 nan 0.000 0.493 61 K N 0.373 120.777 120.400 0.008 0.000 2.542 61 K HA 0.282 4.602 4.320 0.000 0.000 0.259 61 K C -2.012 174.581 176.600 -0.012 0.000 0.932 61 K CA -0.623 55.663 56.287 -0.001 0.000 0.820 61 K CB 1.964 34.461 32.500 -0.005 0.000 1.345 61 K HN 0.012 nan 8.250 nan 0.000 0.432 62 M N 2.597 122.186 119.600 -0.019 0.000 2.277 62 M HA 0.355 4.835 4.480 0.000 0.000 0.282 62 M C -1.759 174.513 176.300 -0.047 0.000 1.074 62 M CA -0.212 55.062 55.300 -0.043 0.000 0.954 62 M CB 2.497 35.072 32.600 -0.041 0.000 1.672 62 M HN 0.563 nan 8.290 nan 0.000 0.471 63 T N 3.881 118.389 114.554 -0.077 0.000 2.792 63 T HA 0.663 5.014 4.350 0.000 0.000 0.280 63 T C -1.092 173.525 174.700 -0.139 0.000 0.990 63 T CA -0.499 61.555 62.100 -0.077 0.000 0.960 63 T CB 1.483 70.313 68.868 -0.064 0.000 0.939 63 T HN 0.453 nan 8.240 nan 0.000 0.439 64 V N 3.586 123.414 119.914 -0.144 0.000 2.540 64 V HA 0.459 4.579 4.120 0.000 0.000 0.302 64 V C -0.216 175.659 176.094 -0.365 0.000 1.035 64 V CA -0.911 61.213 62.300 -0.294 0.000 0.873 64 V CB 2.008 33.623 31.823 -0.347 0.000 0.992 64 V HN 0.796 nan 8.190 nan 0.000 0.428 65 E N 3.433 123.352 120.200 -0.469 0.000 2.145 65 E HA 0.399 4.749 4.350 0.000 0.000 0.270 65 E C -1.702 174.421 176.600 -0.796 0.000 0.906 65 E CA -0.489 55.581 56.400 -0.551 0.000 0.761 65 E CB 2.141 31.516 29.700 -0.542 0.000 1.116 65 E HN 0.621 nan 8.360 nan 0.000 0.408 66 Y N 2.157 122.160 120.300 -0.495 0.000 2.385 66 Y HA 0.142 4.693 4.550 0.002 0.000 0.341 66 Y C 0.361 176.020 175.900 -0.401 0.000 0.965 66 Y CA -0.303 57.569 58.100 -0.380 0.000 1.180 66 Y CB 0.444 38.768 38.460 -0.226 0.000 1.139 66 Y HN 0.563 nan 8.280 nan 0.000 0.502 67 Y N 1.483 121.801 120.300 0.029 0.000 2.382 67 Y HA 0.529 5.079 4.550 0.001 0.000 0.292 67 Y C 1.013 176.933 175.900 0.033 0.000 1.151 67 Y CA 0.175 58.288 58.100 0.023 0.000 1.198 67 Y CB 0.334 38.790 38.460 -0.006 0.000 1.195 67 Y HN 0.493 nan 8.280 nan 0.000 0.530 68 A N 0.604 123.540 122.820 0.194 0.000 2.515 68 A HA 0.625 4.945 4.320 0.000 0.000 0.298 68 A C -2.884 174.782 177.584 0.136 0.000 1.059 68 A CA -1.686 50.431 52.037 0.135 0.000 0.698 68 A CB 1.025 20.091 19.000 0.109 0.000 1.289 68 A HN -0.101 nan 8.150 nan 0.000 0.404 69 P HA 0.516 nan 4.420 nan 0.000 0.281 69 P C -0.426 176.993 177.300 0.197 0.000 1.249 69 P CA -0.020 63.201 63.100 0.200 0.000 0.810 69 P CB 1.680 33.471 31.700 0.153 0.000 1.008 70 A N 3.554 126.545 122.820 0.284 0.000 2.312 70 A HA 0.636 4.956 4.320 0.000 0.000 0.328 70 A C 0.213 177.864 177.584 0.113 0.000 1.158 70 A CA -0.681 51.477 52.037 0.202 0.000 0.821 70 A CB 0.809 19.985 19.000 0.294 0.000 1.170 70 A HN 0.521 nan 8.150 nan 0.000 0.490 71 R N 0.137 120.665 120.500 0.047 0.000 2.919 71 R HA 0.478 4.818 4.340 0.000 0.000 0.260 71 R C -0.923 175.344 176.300 -0.055 0.000 1.067 71 R CA -1.149 54.953 56.100 0.003 0.000 1.003 71 R CB 1.200 31.500 30.300 -0.000 0.000 1.192 71 R HN 0.636 nan 8.270 nan 0.000 0.488 72 L N 2.224 123.388 121.223 -0.099 0.000 2.640 72 L HA -0.091 4.249 4.340 0.000 0.000 0.280 72 L C 0.047 176.801 176.870 -0.193 0.000 1.229 72 L CA 1.486 56.207 54.840 -0.198 0.000 0.919 72 L CB -0.267 41.608 42.059 -0.306 0.000 1.168 72 L HN 0.781 nan 8.230 nan 0.000 0.496 73 D N 1.027 121.281 120.400 -0.242 0.000 3.028 73 D HA -0.208 4.432 4.640 0.000 0.000 0.207 73 D C -0.390 175.793 176.300 -0.195 0.000 1.100 73 D CA 1.294 55.151 54.000 -0.239 0.000 0.995 73 D CB -0.831 39.864 40.800 -0.175 0.000 1.108 73 D HN 0.765 nan 8.370 nan 0.000 0.421 74 D N 0.014 120.317 120.400 -0.160 0.000 2.382 74 D HA 0.288 4.929 4.640 0.000 0.000 0.245 74 D C 0.549 176.748 176.300 -0.168 0.000 1.120 74 D CA -0.032 53.895 54.000 -0.122 0.000 0.890 74 D CB 0.636 41.397 40.800 -0.064 0.000 1.201 74 D HN 0.143 nan 8.370 nan 0.000 0.433 75 M N 3.429 122.938 119.600 -0.151 0.000 2.080 75 M HA 0.316 4.796 4.480 0.000 0.000 0.350 75 M C -1.537 174.670 176.300 -0.154 0.000 1.173 75 M CA -0.226 54.963 55.300 -0.184 0.000 1.052 75 M CB 0.275 32.774 32.600 -0.167 0.000 1.577 75 M HN 0.224 nan 8.290 nan 0.000 0.455 76 L N 2.670 123.783 121.223 -0.182 0.000 2.365 76 L HA 0.667 5.008 4.340 0.000 0.000 0.267 76 L C -0.227 176.546 176.870 -0.161 0.000 1.033 76 L CA -0.811 53.950 54.840 -0.133 0.000 0.802 76 L CB 1.621 43.621 42.059 -0.098 0.000 1.267 76 L HN 0.607 nan 8.230 nan 0.000 0.457 77 E N 1.467 121.606 120.200 -0.102 0.000 2.241 77 E HA 0.383 4.733 4.350 0.000 0.000 0.263 77 E C -1.447 175.137 176.600 -0.026 0.000 0.882 77 E CA -0.698 55.642 56.400 -0.099 0.000 0.769 77 E CB 1.483 31.128 29.700 -0.092 0.000 1.185 77 E HN 0.307 nan 8.360 nan 0.000 0.415 78 I N 3.584 124.164 120.570 0.017 0.000 2.353 78 I HA 0.230 4.400 4.170 0.000 0.000 0.293 78 I C 0.007 176.203 176.117 0.132 0.000 0.992 78 I CA -0.455 60.910 61.300 0.107 0.000 1.268 78 I CB 1.137 39.245 38.000 0.181 0.000 1.387 78 I HN 0.594 nan 8.210 nan 0.000 0.478 79 Q N 4.653 124.544 119.800 0.152 0.000 2.322 79 Q HA 0.620 4.960 4.340 0.000 0.000 0.265 79 Q C -0.800 175.321 176.000 0.202 0.000 0.985 79 Q CA -0.626 55.259 55.803 0.137 0.000 0.849 79 Q CB 2.476 31.267 28.738 0.088 0.000 1.274 79 Q HN 0.568 nan 8.270 nan 0.000 0.449 80 T N 1.815 116.513 114.554 0.239 0.000 2.893 80 T HA 0.526 4.876 4.350 0.000 0.000 0.293 80 T C -0.851 174.000 174.700 0.252 0.000 1.027 80 T CA -0.812 61.447 62.100 0.265 0.000 0.988 80 T CB 1.718 70.775 68.868 0.315 0.000 1.043 80 T HN 0.466 nan 8.240 nan 0.000 0.461 81 E N 1.215 121.539 120.200 0.207 0.000 2.366 81 E HA 0.438 4.788 4.350 0.000 0.000 0.278 81 E C -1.071 175.536 176.600 0.012 0.000 0.923 81 E CA -0.742 55.733 56.400 0.125 0.000 0.761 81 E CB 2.552 32.301 29.700 0.082 0.000 1.231 81 E HN 0.456 nan 8.360 nan 0.000 0.443 82 I N 2.069 122.553 120.570 -0.143 0.000 2.304 82 I HA 0.115 4.285 4.170 0.000 0.000 0.291 82 I C 1.066 177.035 176.117 -0.246 0.000 1.018 82 I CA -0.006 61.038 61.300 -0.428 0.000 1.260 82 I CB 1.110 38.708 38.000 -0.671 0.000 1.390 82 I HN 0.663 nan 8.210 nan 0.000 0.475 83 T N 0.143 114.561 114.554 -0.226 0.000 3.054 83 T HA 0.176 4.526 4.350 0.000 0.000 0.255 83 T C 0.421 175.039 174.700 -0.138 0.000 1.035 83 T CA -0.344 61.676 62.100 -0.134 0.000 0.941 83 T CB 0.275 69.092 68.868 -0.086 0.000 1.026 83 T HN 0.451 nan 8.240 nan 0.000 0.533 84 S N 0.102 115.683 115.700 -0.200 0.000 2.556 84 S HA 0.638 5.108 4.470 0.000 0.000 0.280 84 S C -1.910 172.568 174.600 -0.204 0.000 1.141 84 S CA -0.827 57.276 58.200 -0.161 0.000 0.883 84 S CB 1.683 64.809 63.200 -0.123 0.000 1.103 84 S HN 0.422 nan 8.310 nan 0.000 0.453 85 M N 4.360 123.873 119.600 -0.145 0.000 2.164 85 M HA 0.526 5.007 4.480 0.000 0.000 0.260 85 M C -1.689 174.564 176.300 -0.078 0.000 0.974 85 M CA -0.178 55.040 55.300 -0.137 0.000 1.020 85 M CB 1.197 33.717 32.600 -0.133 0.000 1.903 85 M HN 0.719 nan 8.290 nan 0.000 0.469 86 R N 2.893 123.354 120.500 -0.064 0.000 2.510 86 R HA 0.621 4.961 4.340 0.000 0.000 0.287 86 R C 0.438 176.724 176.300 -0.023 0.000 1.084 86 R CA -0.027 56.051 56.100 -0.038 0.000 0.934 86 R CB 1.886 32.165 30.300 -0.036 0.000 1.201 86 R HN 0.957 nan 8.270 nan 0.000 0.431 87 G N 1.399 110.190 108.800 -0.014 0.000 3.099 87 G HA2 -0.449 3.512 3.960 0.000 0.000 0.331 87 G HA3 -0.449 3.512 3.960 0.000 0.000 0.331 87 G C 0.804 175.706 174.900 0.003 0.000 1.216 87 G CA 1.311 46.407 45.100 -0.005 0.000 0.977 87 G HN 0.546 nan 8.290 nan 0.000 0.600 88 T N 0.465 115.024 114.554 0.007 0.000 3.040 88 T HA 0.548 4.899 4.350 0.000 0.000 0.266 88 T C 0.663 175.387 174.700 0.041 0.000 1.005 88 T CA 1.295 63.410 62.100 0.025 0.000 0.906 88 T CB -0.220 68.660 68.868 0.020 0.000 1.082 88 T HN 0.648 nan 8.240 nan 0.000 0.531 89 S N 1.082 116.788 115.700 0.009 0.000 2.565 89 S HA 0.753 5.224 4.470 0.000 0.000 0.290 89 S C -0.901 173.657 174.600 -0.070 0.000 1.150 89 S CA -0.652 57.543 58.200 -0.009 0.000 1.058 89 S CB 1.666 64.853 63.200 -0.021 0.000 1.032 89 S HN 0.347 nan 8.310 nan 0.000 0.510 90 L N 2.168 123.324 121.223 -0.112 0.000 2.408 90 L HA 0.598 4.938 4.340 0.000 0.000 0.268 90 L C -1.305 175.397 176.870 -0.280 0.000 0.986 90 L CA -0.830 53.834 54.840 -0.292 0.000 0.820 90 L CB 2.051 43.837 42.059 -0.455 0.000 1.303 90 L HN 0.368 nan 8.230 nan 0.000 0.411 91 V N 3.091 122.785 119.914 -0.367 0.000 2.357 91 V HA 0.432 4.553 4.120 0.000 0.000 0.284 91 V C -0.644 175.233 176.094 -0.360 0.000 1.018 91 V CA -0.418 61.737 62.300 -0.241 0.000 0.841 91 V CB 1.391 33.121 31.823 -0.155 0.000 0.991 91 V HN 0.370 nan 8.190 nan 0.000 0.437 92 F N 2.004 121.862 119.950 -0.153 0.000 2.443 92 F HA 0.587 5.114 4.527 0.000 0.000 0.335 92 F C 0.764 176.493 175.800 -0.118 0.000 1.104 92 F CA -0.315 57.598 58.000 -0.145 0.000 1.013 92 F CB 2.099 41.005 39.000 -0.157 0.000 1.136 92 F HN 0.316 nan 8.300 nan 0.000 0.470 93 T N 3.788 118.398 114.554 0.094 0.000 2.786 93 T HA 0.486 4.836 4.350 0.000 0.000 0.283 93 T C -0.603 174.136 174.700 0.066 0.000 0.992 93 T CA -0.724 61.395 62.100 0.033 0.000 0.954 93 T CB 1.010 69.885 68.868 0.011 0.000 0.934 93 T HN 0.507 nan 8.240 nan 0.000 0.440 94 Q N 2.128 121.933 119.800 0.007 0.000 2.451 94 Q HA 0.732 5.072 4.340 0.000 0.000 0.281 94 Q C -0.622 175.465 176.000 0.145 0.000 1.099 94 Q CA -1.305 54.555 55.803 0.094 0.000 0.806 94 Q CB 3.018 31.812 28.738 0.094 0.000 1.419 94 Q HN 0.669 nan 8.270 nan 0.000 0.427 95 R N 0.339 121.009 120.500 0.282 0.000 2.680 95 R HA 0.691 5.031 4.340 0.000 0.000 0.269 95 R C -1.547 174.898 176.300 0.242 0.000 1.026 95 R CA -0.769 55.486 56.100 0.258 0.000 0.889 95 R CB 1.235 31.613 30.300 0.131 0.000 1.241 95 R HN 0.556 nan 8.270 nan 0.000 0.463 96 I N 2.370 123.043 120.570 0.171 0.000 2.436 96 I HA 0.445 4.615 4.170 0.000 0.000 0.289 96 I C -0.196 175.957 176.117 0.061 0.000 1.010 96 I CA -1.233 60.116 61.300 0.082 0.000 1.098 96 I CB 2.163 40.181 38.000 0.030 0.000 1.266 96 I HN 0.580 nan 8.210 nan 0.000 0.434 97 V N 2.412 122.347 119.914 0.035 0.000 3.001 97 V HA 0.674 4.794 4.120 0.000 0.000 0.314 97 V C -0.618 175.480 176.094 0.006 0.000 1.099 97 V CA -0.719 61.592 62.300 0.019 0.000 0.989 97 V CB 1.829 33.653 31.823 0.001 0.000 1.040 97 V HN 0.842 nan 8.190 nan 0.000 0.434 98 N N 2.402 121.105 118.700 0.005 0.000 2.495 98 N HA 0.600 5.341 4.740 0.000 0.000 0.294 98 N C 1.054 176.546 175.510 -0.030 0.000 1.276 98 N CA -0.090 52.955 53.050 -0.009 0.000 0.973 98 N CB 0.664 39.154 38.487 0.006 0.000 1.143 98 N HN 0.942 nan 8.380 nan 0.000 0.589 99 A N -0.499 122.296 122.820 -0.041 0.000 1.933 99 A HA -0.155 4.165 4.320 0.000 0.000 0.218 99 A C 1.504 179.066 177.584 -0.037 0.000 1.175 99 A CA 1.328 53.336 52.037 -0.048 0.000 0.628 99 A CB -0.909 18.058 19.000 -0.054 0.000 0.814 99 A HN 0.799 nan 8.150 nan 0.000 0.444 100 E N -1.038 119.146 120.200 -0.027 0.000 2.512 100 E HA -0.029 4.321 4.350 0.000 0.000 0.195 100 E C 0.375 176.963 176.600 -0.021 0.000 1.083 100 E CA 0.260 56.647 56.400 -0.022 0.000 0.873 100 E CB -0.196 29.495 29.700 -0.016 0.000 0.897 100 E HN 0.647 nan 8.360 nan 0.000 0.514 101 N N 0.271 118.957 118.700 -0.023 0.000 2.878 101 N HA -0.140 4.600 4.740 0.000 0.000 0.247 101 N C -0.961 174.537 175.510 -0.019 0.000 1.021 101 N CA 1.103 54.140 53.050 -0.022 0.000 0.873 101 N CB -1.236 37.236 38.487 -0.025 0.000 1.128 101 N HN 0.019 nan 8.380 nan 0.000 0.571 102 T N 0.989 115.535 114.554 -0.012 0.000 2.901 102 T HA 0.267 4.617 4.350 0.000 0.000 0.301 102 T C 0.360 175.058 174.700 -0.004 0.000 1.012 102 T CA -0.378 61.716 62.100 -0.009 0.000 1.135 102 T CB 0.854 69.725 68.868 0.004 0.000 0.936 102 T HN 0.289 nan 8.240 nan 0.000 0.539 103 L N 4.823 126.032 121.223 -0.024 0.000 2.361 103 L HA 0.262 4.603 4.340 0.000 0.000 0.278 103 L C 0.422 177.320 176.870 0.047 0.000 1.113 103 L CA 0.366 55.194 54.840 -0.020 0.000 0.849 103 L CB -0.198 41.782 42.059 -0.131 0.000 1.155 103 L HN 0.694 nan 8.230 nan 0.000 0.452 104 L N 3.871 125.143 121.223 0.081 0.000 2.467 104 L HA 0.358 4.698 4.340 0.000 0.000 0.213 104 L C 0.611 177.525 176.870 0.073 0.000 1.053 104 L CA -0.005 54.891 54.840 0.093 0.000 0.847 104 L CB -0.042 42.062 42.059 0.075 0.000 1.075 104 L HN 0.694 nan 8.230 nan 0.000 0.479 105 N N -0.139 118.597 118.700 0.060 0.000 2.710 105 N HA 0.246 4.986 4.740 0.000 0.000 0.257 105 N C -1.848 173.741 175.510 0.130 0.000 1.327 105 N CA -0.240 52.778 53.050 -0.052 0.000 0.861 105 N CB 3.130 41.389 38.487 -0.381 0.000 1.532 105 N HN 0.024 nan 8.380 nan 0.000 0.499 106 E N 0.780 121.012 120.200 0.054 0.000 2.366 106 E HA 0.750 5.100 4.350 0.000 0.000 0.278 106 E C -2.006 174.511 176.600 -0.139 0.000 0.923 106 E CA -0.753 55.694 56.400 0.078 0.000 0.761 106 E CB 1.976 31.791 29.700 0.192 0.000 1.231 106 E HN 0.643 nan 8.360 nan 0.000 0.443 107 A N 3.166 125.830 122.820 -0.261 0.000 2.549 107 A HA 0.551 4.871 4.320 0.000 0.000 0.297 107 A C -1.446 175.976 177.584 -0.269 0.000 1.061 107 A CA -0.657 51.132 52.037 -0.414 0.000 0.690 107 A CB 1.918 20.352 19.000 -0.944 0.000 1.287 107 A HN 0.634 nan 8.150 nan 0.000 0.402 108 E N 1.065 121.149 120.200 -0.193 0.000 2.176 108 E HA 0.608 4.958 4.350 0.000 0.000 0.267 108 E C -1.697 174.843 176.600 -0.100 0.000 0.893 108 E CA -0.502 55.832 56.400 -0.109 0.000 0.761 108 E CB 1.662 31.319 29.700 -0.071 0.000 1.133 108 E HN 0.446 nan 8.360 nan 0.000 0.409 109 V N 5.465 125.351 119.914 -0.047 0.000 2.483 109 V HA 0.284 4.404 4.120 0.000 0.000 0.297 109 V C -0.613 175.512 176.094 0.051 0.000 1.027 109 V CA -0.964 61.327 62.300 -0.015 0.000 0.855 109 V CB 1.550 33.349 31.823 -0.040 0.000 0.995 109 V HN 0.654 nan 8.190 nan 0.000 0.424 110 L N 7.623 128.859 121.223 0.021 0.000 2.272 110 L HA 0.737 5.077 4.340 0.000 0.000 0.289 110 L C -0.361 176.537 176.870 0.046 0.000 1.032 110 L CA -0.022 54.831 54.840 0.021 0.000 0.810 110 L CB 1.446 43.504 42.059 -0.003 0.000 1.205 110 L HN 0.652 nan 8.230 nan 0.000 0.422 111 V N 4.947 124.904 119.914 0.072 0.000 2.769 111 V HA 0.807 4.927 4.120 0.000 0.000 0.312 111 V C -0.360 175.800 176.094 0.110 0.000 1.061 111 V CA -0.697 61.662 62.300 0.098 0.000 0.931 111 V CB 1.734 33.632 31.823 0.124 0.000 1.010 111 V HN 0.576 nan 8.190 nan 0.000 0.433 112 V N 1.196 121.198 119.914 0.147 0.000 2.881 112 V HA 0.724 4.844 4.120 0.000 0.000 0.316 112 V C 0.208 176.439 176.094 0.229 0.000 1.070 112 V CA -0.618 61.769 62.300 0.145 0.000 0.976 112 V CB 1.232 33.100 31.823 0.075 0.000 1.038 112 V HN 1.291 nan 8.190 nan 0.000 0.446 113 C N 4.389 123.787 119.300 0.165 0.000 2.369 113 C HA 0.873 5.333 4.460 0.000 0.000 0.358 113 C C 0.174 175.133 174.990 -0.051 0.000 1.274 113 C CA 0.496 59.528 59.018 0.023 0.000 1.935 113 C CB -0.401 27.347 27.740 0.013 0.000 2.431 113 C HN 1.346 nan 8.230 nan 0.000 0.545 114 V N 4.405 124.244 119.914 -0.125 0.000 3.130 114 V HA 0.668 4.788 4.120 0.000 0.000 0.310 114 V C -0.772 175.256 176.094 -0.111 0.000 1.158 114 V CA -0.617 61.633 62.300 -0.084 0.000 1.029 114 V CB 2.017 33.812 31.823 -0.046 0.000 1.057 114 V HN 0.855 nan 8.190 nan 0.000 0.436 115 D N 0.980 121.337 120.400 -0.072 0.000 2.264 115 D HA 0.354 4.995 4.640 0.000 0.000 0.250 115 D C -2.186 174.080 176.300 -0.056 0.000 1.113 115 D CA -1.747 52.213 54.000 -0.067 0.000 0.871 115 D CB 1.881 42.655 40.800 -0.044 0.000 1.167 115 D HN 0.327 nan 8.370 nan 0.000 0.447 116 P HA -0.123 nan 4.420 nan 0.000 0.223 116 P C 0.956 178.241 177.300 -0.026 0.000 1.140 116 P CA 0.998 64.073 63.100 -0.042 0.000 0.783 116 P CB 0.223 31.900 31.700 -0.038 0.000 0.759 117 L N -1.143 120.066 121.223 -0.024 0.000 2.428 117 L HA 0.085 4.425 4.340 0.000 0.000 0.190 117 L C 1.985 178.847 176.870 -0.013 0.000 1.255 117 L CA 0.628 55.459 54.840 -0.016 0.000 0.848 117 L CB -0.679 41.371 42.059 -0.014 0.000 1.088 117 L HN -0.296 nan 8.230 nan 0.000 0.500 118 K N 0.073 120.464 120.400 -0.014 0.000 2.519 118 K HA -0.051 4.269 4.320 0.000 0.000 0.196 118 K C 0.417 177.010 176.600 -0.011 0.000 1.041 118 K CA 0.394 56.675 56.287 -0.011 0.000 0.954 118 K CB 0.005 32.499 32.500 -0.011 0.000 0.774 118 K HN 0.278 nan 8.250 nan 0.000 0.480 119 M N 0.617 120.208 119.600 -0.015 0.000 2.762 119 M HA -0.238 4.242 4.480 0.000 0.000 0.190 119 M C -0.348 175.947 176.300 -0.010 0.000 0.586 119 M CA 1.368 56.661 55.300 -0.013 0.000 0.620 119 M CB -2.139 30.458 32.600 -0.005 0.000 2.269 119 M HN 0.288 nan 8.290 nan 0.000 0.563 120 K N -0.124 120.268 120.400 -0.013 0.000 2.118 120 K HA 0.752 5.073 4.320 0.000 0.000 0.254 120 K C -2.735 173.857 176.600 -0.013 0.000 0.961 120 K CA -1.856 54.426 56.287 -0.009 0.000 0.876 120 K CB 1.232 33.727 32.500 -0.008 0.000 1.077 120 K HN -0.180 nan 8.250 nan 0.000 0.440 121 P HA -0.010 nan 4.420 nan 0.000 0.269 121 P C -1.170 176.122 177.300 -0.012 0.000 1.217 121 P CA -0.082 63.016 63.100 -0.004 0.000 0.783 121 P CB 0.466 32.169 31.700 0.005 0.000 0.898 122 R N 0.501 120.991 120.500 -0.016 0.000 2.734 122 R HA 0.817 5.157 4.340 0.000 0.000 0.271 122 R C -1.265 175.027 176.300 -0.013 0.000 1.021 122 R CA -1.261 54.827 56.100 -0.020 0.000 0.893 122 R CB 0.711 30.990 30.300 -0.035 0.000 1.244 122 R HN 0.320 nan 8.270 nan 0.000 0.464 123 A N 1.816 124.630 122.820 -0.011 0.000 2.445 123 A HA 0.322 4.642 4.320 0.000 0.000 0.242 123 A C 0.094 177.676 177.584 -0.004 0.000 1.075 123 A CA -0.509 51.526 52.037 -0.003 0.000 0.777 123 A CB 0.016 19.015 19.000 -0.002 0.000 1.013 123 A HN 0.574 nan 8.150 nan 0.000 0.493 124 L N 2.854 124.085 121.223 0.012 0.000 2.455 124 L HA 0.162 4.502 4.340 0.000 0.000 0.272 124 L C -1.838 175.039 176.870 0.011 0.000 1.174 124 L CA -1.306 53.549 54.840 0.025 0.000 0.869 124 L CB 0.108 42.190 42.059 0.039 0.000 1.130 124 L HN 0.493 nan 8.230 nan 0.000 0.474 125 P HA 0.011 nan 4.420 nan 0.000 0.267 125 P C 0.124 177.443 177.300 0.033 0.000 1.200 125 P CA -0.092 63.015 63.100 0.012 0.000 0.772 125 P CB 0.533 32.239 31.700 0.010 0.000 0.855 126 K N 1.111 121.535 120.400 0.041 0.000 2.160 126 K HA -0.168 4.153 4.320 0.000 0.000 0.206 126 K C 1.983 178.628 176.600 0.076 0.000 1.047 126 K CA 2.057 58.373 56.287 0.048 0.000 0.930 126 K CB -0.463 32.062 32.500 0.042 0.000 0.720 126 K HN 0.566 nan 8.250 nan 0.000 0.450 127 S N 1.246 117.014 115.700 0.114 0.000 2.382 127 S HA -0.131 4.340 4.470 0.000 0.000 0.228 127 S C 2.046 176.785 174.600 0.232 0.000 1.027 127 S CA 0.908 59.232 58.200 0.206 0.000 0.991 127 S CB -0.526 62.873 63.200 0.330 0.000 0.823 127 S HN 0.200 nan 8.310 nan 0.000 0.469 128 I N 1.313 121.928 120.570 0.074 0.000 2.163 128 I HA -0.116 4.054 4.170 0.000 0.000 0.240 128 I C 2.509 178.709 176.117 0.139 0.000 1.081 128 I CA 1.082 62.372 61.300 -0.016 0.000 1.353 128 I CB -0.537 37.393 38.000 -0.117 0.000 1.054 128 I HN 0.213 nan 8.210 nan 0.000 0.407 129 V N 1.219 121.183 119.914 0.084 0.000 2.343 129 V HA -0.304 3.817 4.120 0.000 0.000 0.247 129 V C 2.738 178.877 176.094 0.075 0.000 1.051 129 V CA 2.016 64.362 62.300 0.075 0.000 1.036 129 V CB -1.061 30.786 31.823 0.039 0.000 0.654 129 V HN 0.499 nan 8.190 nan 0.000 0.451 130 A N -0.003 122.857 122.820 0.066 0.000 1.933 130 A HA -0.265 4.055 4.320 0.000 0.000 0.218 130 A C 2.207 179.801 177.584 0.016 0.000 1.175 130 A CA 2.136 54.201 52.037 0.045 0.000 0.628 130 A CB -0.469 18.563 19.000 0.053 0.000 0.814 130 A HN 0.575 nan 8.150 nan 0.000 0.444 131 E N -0.902 119.301 120.200 0.006 0.000 2.107 131 E HA -0.063 4.287 4.350 0.000 0.000 0.191 131 E C 1.268 177.628 176.600 -0.401 0.000 0.982 131 E CA 1.362 57.654 56.400 -0.181 0.000 0.809 131 E CB -0.340 29.265 29.700 -0.158 0.000 0.756 131 E HN 0.621 nan 8.360 nan 0.000 0.459 132 F N 1.091 121.018 119.950 -0.039 0.000 2.717 132 F HA 0.202 4.730 4.527 0.001 0.000 0.295 132 F C 1.059 176.819 175.800 -0.067 0.000 1.117 132 F CA -0.285 57.656 58.000 -0.098 0.000 1.361 132 F CB -0.094 38.801 39.000 -0.176 0.000 1.112 132 F HN -0.123 nan 8.300 nan 0.000 0.594 133 K N 0.000 120.459 120.400 0.099 0.000 2.780 133 K HA 0.000 4.320 4.320 0.000 0.000 0.191 133 K CA 0.000 56.318 56.287 0.052 0.000 0.838 133 K CB 0.000 32.520 32.500 0.033 0.000 1.064 133 K HN 0.000 nan 8.250 nan 0.000 0.543