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 3osk_1_B DATA FIRST_RESID 3 DATA SEQUENCE MHVAQPAVVL ASSRGIASFV cEYASPGKAT EVRVTVLRQA DSQVTEVcAA DATA SEQUENCE TYMMGNELTF LDDSIcTGTS SGNQVNLTIQ GLRAMDTGLY IcKVELMYPP DATA SEQUENCE PYYLGIGNGT QIYVIDPEPC PDS VARS RESID RESNAME ATOMNAME SS_SHIFT SHIFT RC_SHIFT HM_SHIFT EF_SHIFT SIGMA FORMAT %4d %4s %4s %9.3f %9.3f %9.3f %9.3f %9.3f %9.3f 3 M HA 0.000 nan 4.480 nan 0.000 0.227 3 M C 0.000 176.336 176.300 0.061 0.000 1.140 3 M CA 0.000 55.316 55.300 0.027 0.000 0.988 3 M CB 0.000 32.591 32.600 -0.016 0.000 1.302 4 H N 3.325 122.400 119.070 0.009 0.000 2.975 4 H HA 0.556 5.113 4.556 0.002 0.000 0.303 4 H C -1.627 173.735 175.328 0.057 0.000 1.023 4 H CA 0.655 56.718 56.048 0.025 0.000 1.473 4 H CB 0.681 30.451 29.762 0.013 0.000 1.498 4 H HN 0.437 nan 8.280 nan 0.000 0.549 5 V N 4.798 124.458 119.914 -0.423 0.000 2.448 5 V HA 0.629 4.751 4.120 0.003 0.000 0.295 5 V C -0.225 175.616 176.094 -0.421 0.000 1.025 5 V CA -0.388 61.767 62.300 -0.243 0.000 0.859 5 V CB 1.383 33.165 31.823 -0.068 0.000 0.988 5 V HN 1.006 nan 8.190 nan 0.000 0.431 6 A N 5.287 128.016 122.820 -0.152 0.000 2.342 6 A HA 0.900 5.222 4.320 0.003 0.000 0.323 6 A C -0.597 177.022 177.584 0.058 0.000 1.125 6 A CA -0.600 51.419 52.037 -0.030 0.000 0.785 6 A CB 1.443 20.543 19.000 0.167 0.000 1.221 6 A HN 0.896 nan 8.150 nan 0.000 0.463 7 Q N 1.634 121.462 119.800 0.046 0.000 2.416 7 Q HA 0.661 5.003 4.340 0.003 0.000 0.281 7 Q C -2.984 173.023 176.000 0.012 0.000 1.067 7 Q CA -2.103 53.746 55.803 0.078 0.000 0.809 7 Q CB 1.422 30.207 28.738 0.078 0.000 1.418 7 Q HN 0.384 nan 8.270 nan 0.000 0.411 8 P HA -0.001 nan 4.420 nan 0.000 0.266 8 P C 0.008 177.270 177.300 -0.064 0.000 1.193 8 P CA 0.364 63.459 63.100 -0.009 0.000 0.770 8 P CB 0.607 32.313 31.700 0.010 0.000 0.836 9 A N 2.363 125.164 122.820 -0.031 0.000 1.898 9 A HA 0.045 4.367 4.320 0.003 0.000 0.216 9 A C 0.707 178.259 177.584 -0.054 0.000 1.181 9 A CA 1.520 53.536 52.037 -0.035 0.000 0.620 9 A CB -0.309 18.690 19.000 -0.001 0.000 0.819 9 A HN 0.425 nan 8.150 nan 0.000 0.442 10 V N -0.699 119.196 119.914 -0.033 0.000 2.808 10 V HA 0.508 4.630 4.120 0.003 0.000 0.308 10 V C -1.077 175.008 176.094 -0.015 0.000 1.099 10 V CA -0.612 61.675 62.300 -0.022 0.000 0.920 10 V CB 1.868 33.746 31.823 0.091 0.000 1.014 10 V HN 0.048 nan 8.190 nan 0.000 0.425 11 V N 5.090 124.976 119.914 -0.047 0.000 2.735 11 V HA 0.555 4.677 4.120 0.003 0.000 0.310 11 V C -0.583 175.532 176.094 0.035 0.000 1.061 11 V CA -0.631 61.667 62.300 -0.003 0.000 0.913 11 V CB 2.239 34.052 31.823 -0.016 0.000 1.005 11 V HN 0.676 nan 8.190 nan 0.000 0.428 12 L N 3.678 124.941 121.223 0.066 0.000 2.295 12 L HA 0.732 5.074 4.340 0.003 0.000 0.285 12 L C 0.601 177.495 176.870 0.041 0.000 1.035 12 L CA -0.488 54.402 54.840 0.084 0.000 0.806 12 L CB 1.535 43.643 42.059 0.081 0.000 1.214 12 L HN 0.753 nan 8.230 nan 0.000 0.426 13 A N 2.510 125.349 122.820 0.030 0.000 2.407 13 A HA 0.440 4.762 4.320 0.003 0.000 0.248 13 A C 0.606 178.198 177.584 0.013 0.000 1.082 13 A CA -0.245 51.795 52.037 0.005 0.000 0.785 13 A CB 0.430 19.425 19.000 -0.009 0.000 1.020 13 A HN 0.825 nan 8.150 nan 0.000 0.489 14 S N 0.883 116.584 115.700 0.002 0.000 2.641 14 S HA 0.216 4.688 4.470 0.003 0.000 0.261 14 S C 1.424 176.026 174.600 0.003 0.000 1.257 14 S CA 0.111 58.313 58.200 0.003 0.000 0.983 14 S CB 0.492 63.690 63.200 -0.003 0.000 0.990 14 S HN 1.622 nan 8.310 nan 0.000 0.572 15 S N 0.554 116.256 115.700 0.002 0.000 2.400 15 S HA -0.139 4.333 4.470 0.003 0.000 0.232 15 S C 1.480 176.080 174.600 -0.001 0.000 1.025 15 S CA 0.768 58.969 58.200 0.002 0.000 0.993 15 S CB -0.635 62.565 63.200 0.001 0.000 0.808 15 S HN 0.741 nan 8.310 nan 0.000 0.478 16 R N 1.180 121.677 120.500 -0.004 0.000 2.325 16 R HA 0.233 4.575 4.340 0.003 0.000 0.214 16 R C 1.280 177.573 176.300 -0.011 0.000 0.961 16 R CA 0.344 56.439 56.100 -0.008 0.000 1.086 16 R CB -0.561 29.733 30.300 -0.011 0.000 1.037 16 R HN 0.613 nan 8.270 nan 0.000 0.493 17 G N 1.817 110.611 108.800 -0.010 0.000 2.221 17 G HA2 -0.272 3.690 3.960 0.003 0.000 0.265 17 G HA3 -0.272 3.690 3.960 0.003 0.000 0.265 17 G C 0.036 174.918 174.900 -0.031 0.000 1.041 17 G CA 0.013 45.104 45.100 -0.015 0.000 0.807 17 G HN 0.305 nan 8.290 nan 0.000 0.502 18 I N 0.630 121.182 120.570 -0.030 0.000 2.362 18 I HA 0.633 4.805 4.170 0.003 0.000 0.289 18 I C 0.513 176.608 176.117 -0.037 0.000 0.994 18 I CA -0.597 60.677 61.300 -0.043 0.000 1.158 18 I CB 1.832 39.807 38.000 -0.040 0.000 1.315 18 I HN 0.271 nan 8.210 nan 0.000 0.451 19 A N 4.678 127.467 122.820 -0.050 0.000 2.330 19 A HA 0.852 5.174 4.320 0.003 0.000 0.327 19 A C -0.485 177.101 177.584 0.004 0.000 1.155 19 A CA -0.407 51.620 52.037 -0.017 0.000 0.803 19 A CB 1.257 20.229 19.000 -0.047 0.000 1.208 19 A HN 0.616 nan 8.150 nan 0.000 0.477 20 S N 0.450 116.179 115.700 0.049 0.000 2.542 20 S HA 0.881 5.353 4.470 0.003 0.000 0.293 20 S C -0.953 173.739 174.600 0.153 0.000 1.089 20 S CA -0.390 57.812 58.200 0.003 0.000 0.961 20 S CB 1.122 64.301 63.200 -0.035 0.000 1.062 20 S HN 1.015 nan 8.310 nan 0.000 0.483 21 F N -0.542 119.388 119.950 -0.034 0.000 2.713 21 F HA 0.767 5.298 4.527 0.005 0.000 0.311 21 F C -1.113 174.690 175.800 0.005 0.000 1.141 21 F CA -1.508 56.484 58.000 -0.014 0.000 0.939 21 F CB 0.744 39.735 39.000 -0.015 0.000 1.325 21 F HN 0.357 nan 8.300 nan 0.000 0.453 22 V N 0.002 120.046 119.914 0.215 0.000 2.350 22 V HA 0.533 4.655 4.120 0.003 0.000 0.276 22 V C -0.475 175.755 176.094 0.226 0.000 1.028 22 V CA -0.905 61.465 62.300 0.118 0.000 0.860 22 V CB 0.546 32.421 31.823 0.085 0.000 0.990 22 V HN 1.111 nan 8.190 nan 0.000 0.453 23 c N 7.247 125.951 118.600 0.174 0.000 2.239 23 c HA 0.672 5.244 4.570 0.003 0.000 0.325 23 c C 0.269 174.468 174.090 0.181 0.000 1.231 23 c CA -0.200 56.260 56.329 0.218 0.000 1.652 23 c CB -0.696 41.958 42.510 0.241 0.000 2.284 23 c HN 1.128 nan 8.230 nan 0.000 0.499 24 E N 5.485 125.774 120.200 0.149 0.000 2.212 24 E HA 0.608 4.960 4.350 0.003 0.000 0.268 24 E C -1.517 175.165 176.600 0.137 0.000 0.902 24 E CA -0.559 55.897 56.400 0.093 0.000 0.779 24 E CB 1.393 31.100 29.700 0.012 0.000 1.172 24 E HN 0.754 nan 8.360 nan 0.000 0.409 25 Y N -0.286 120.048 120.300 0.056 0.000 2.468 25 Y HA 0.732 5.283 4.550 0.003 0.000 0.342 25 Y C -0.587 175.336 175.900 0.037 0.000 1.021 25 Y CA -1.501 56.623 58.100 0.040 0.000 1.079 25 Y CB 1.513 39.984 38.460 0.018 0.000 1.226 25 Y HN 0.564 nan 8.280 nan 0.000 0.460 26 A N 2.676 125.585 122.820 0.147 0.000 2.650 26 A HA 0.345 4.667 4.320 0.003 0.000 0.320 26 A C 0.254 177.861 177.584 0.038 0.000 1.466 26 A CA -0.434 51.633 52.037 0.051 0.000 1.099 26 A CB -0.791 18.254 19.000 0.075 0.000 1.136 26 A HN 0.735 nan 8.150 nan 0.000 0.532 27 S N 2.740 118.456 115.700 0.028 0.000 2.515 27 S HA 0.257 4.729 4.470 0.003 0.000 0.285 27 S C -0.983 173.550 174.600 -0.112 0.000 1.265 27 S CA -0.798 57.421 58.200 0.032 0.000 1.079 27 S CB 0.370 63.621 63.200 0.086 0.000 0.877 27 S HN 0.554 nan 8.310 nan 0.000 0.493 28 P HA 0.244 nan 4.420 nan 0.000 0.227 28 P C 0.668 177.857 177.300 -0.185 0.000 1.161 28 P CA 0.411 63.307 63.100 -0.340 0.000 0.788 28 P CB 0.085 31.301 31.700 -0.807 0.000 0.822 29 G N -1.042 107.681 108.800 -0.127 0.000 3.100 29 G HA2 0.388 4.350 3.960 0.003 0.000 0.174 29 G HA3 0.388 4.350 3.960 0.003 0.000 0.174 29 G C -1.211 173.705 174.900 0.027 0.000 1.136 29 G CA -0.369 44.729 45.100 -0.004 0.000 0.881 29 G HN -0.301 nan 8.290 nan 0.000 0.616 30 K N 1.303 121.736 120.400 0.055 0.000 2.484 30 K HA 0.657 4.979 4.320 0.003 0.000 0.226 30 K C -0.416 176.235 176.600 0.085 0.000 1.031 30 K CA -0.496 55.829 56.287 0.064 0.000 1.026 30 K CB 0.981 33.512 32.500 0.051 0.000 1.412 30 K HN 0.637 nan 8.250 nan 0.000 0.492 31 A N 1.501 124.384 122.820 0.105 0.000 2.320 31 A HA 0.297 4.619 4.320 0.003 0.000 0.287 31 A C 1.281 178.925 177.584 0.100 0.000 1.181 31 A CA -0.183 51.916 52.037 0.103 0.000 0.831 31 A CB 0.281 19.334 19.000 0.088 0.000 1.102 31 A HN 0.650 nan 8.150 nan 0.000 0.513 32 T N -0.165 114.459 114.554 0.117 0.000 3.033 32 T HA 0.139 4.491 4.350 0.003 0.000 0.248 32 T C 0.549 175.270 174.700 0.036 0.000 1.040 32 T CA 0.843 63.003 62.100 0.100 0.000 1.133 32 T CB -0.131 68.822 68.868 0.140 0.000 0.895 32 T HN 0.661 nan 8.240 nan 0.000 0.465 33 E N 0.510 120.731 120.200 0.035 0.000 2.171 33 E HA 0.578 4.930 4.350 0.003 0.000 0.271 33 E C -1.803 174.694 176.600 -0.171 0.000 0.916 33 E CA -0.783 55.570 56.400 -0.078 0.000 0.774 33 E CB 2.039 31.727 29.700 -0.021 0.000 1.128 33 E HN 0.143 nan 8.360 nan 0.000 0.403 34 V N 4.356 124.016 119.914 -0.424 0.000 2.760 34 V HA 0.429 4.551 4.120 0.003 0.000 0.309 34 V C -0.624 175.160 176.094 -0.517 0.000 1.077 34 V CA -0.827 61.170 62.300 -0.505 0.000 0.910 34 V CB 2.050 33.457 31.823 -0.693 0.000 1.008 34 V HN 0.656 nan 8.190 nan 0.000 0.424 35 R N 3.098 123.448 120.500 -0.250 0.000 2.343 35 R HA 0.762 5.104 4.340 0.003 0.000 0.320 35 R C -1.548 174.733 176.300 -0.031 0.000 0.956 35 R CA -0.323 55.707 56.100 -0.117 0.000 0.836 35 R CB 1.680 31.958 30.300 -0.038 0.000 1.151 35 R HN 0.548 nan 8.270 nan 0.000 0.450 36 V N 3.653 123.611 119.914 0.074 0.000 2.483 36 V HA 0.480 4.602 4.120 0.003 0.000 0.295 36 V C -0.230 175.948 176.094 0.139 0.000 1.035 36 V CA -0.530 61.848 62.300 0.130 0.000 0.896 36 V CB 1.885 33.844 31.823 0.227 0.000 0.986 36 V HN 0.842 nan 8.190 nan 0.000 0.447 37 T N 3.396 118.033 114.554 0.138 0.000 2.881 37 T HA 0.521 4.873 4.350 0.003 0.000 0.290 37 T C -0.606 174.197 174.700 0.172 0.000 1.000 37 T CA -0.448 61.743 62.100 0.152 0.000 0.978 37 T CB 1.839 70.771 68.868 0.107 0.000 0.997 37 T HN 0.333 nan 8.240 nan 0.000 0.443 38 V N 4.737 124.769 119.914 0.198 0.000 2.370 38 V HA 0.483 4.605 4.120 0.003 0.000 0.279 38 V C -0.306 175.885 176.094 0.161 0.000 1.029 38 V CA -0.665 61.767 62.300 0.219 0.000 0.870 38 V CB 0.785 32.763 31.823 0.260 0.000 0.984 38 V HN 0.682 nan 8.190 nan 0.000 0.451 39 L N 5.243 126.536 121.223 0.117 0.000 2.334 39 L HA 0.666 5.008 4.340 0.003 0.000 0.276 39 L C 0.119 176.946 176.870 -0.072 0.000 1.014 39 L CA -0.622 54.237 54.840 0.031 0.000 0.815 39 L CB 1.799 43.868 42.059 0.017 0.000 1.268 39 L HN 0.537 nan 8.230 nan 0.000 0.428 40 R N 2.549 122.939 120.500 -0.183 0.000 2.295 40 R HA 0.314 4.656 4.340 0.003 0.000 0.324 40 R C -0.853 175.278 176.300 -0.282 0.000 0.968 40 R CA -0.514 55.313 56.100 -0.456 0.000 0.837 40 R CB 1.371 31.313 30.300 -0.596 0.000 1.133 40 R HN 0.680 nan 8.270 nan 0.000 0.450 41 Q N 3.317 122.958 119.800 -0.266 0.000 2.314 41 Q HA 0.580 4.922 4.340 0.003 0.000 0.259 41 Q C -1.804 174.108 176.000 -0.146 0.000 0.951 41 Q CA -0.363 55.346 55.803 -0.157 0.000 0.909 41 Q CB 1.666 30.339 28.738 -0.109 0.000 1.236 41 Q HN 0.766 nan 8.270 nan 0.000 0.444 42 A N 3.949 126.706 122.820 -0.105 0.000 2.449 42 A HA 0.128 4.450 4.320 0.003 0.000 0.304 42 A C -1.051 176.500 177.584 -0.055 0.000 1.004 42 A CA -0.617 51.374 52.037 -0.077 0.000 0.871 42 A CB 0.614 19.562 19.000 -0.087 0.000 1.092 42 A HN 0.821 nan 8.150 nan 0.000 0.364 43 D N 0.881 121.258 120.400 -0.037 0.000 2.165 43 D HA 0.069 4.711 4.640 0.003 0.000 0.213 43 D C 1.682 177.963 176.300 -0.032 0.000 0.983 43 D CA 2.154 56.135 54.000 -0.031 0.000 0.881 43 D CB 0.357 41.145 40.800 -0.019 0.000 1.028 43 D HN 0.427 nan 8.370 nan 0.000 0.457 44 S N 0.106 115.791 115.700 -0.025 0.000 2.557 44 S HA 0.098 4.570 4.470 0.003 0.000 0.223 44 S C 0.177 174.763 174.600 -0.025 0.000 0.969 44 S CA -0.339 57.847 58.200 -0.022 0.000 0.927 44 S CB 0.177 63.368 63.200 -0.015 0.000 0.806 44 S HN 0.262 nan 8.310 nan 0.000 0.489 45 Q N 0.705 120.486 119.800 -0.031 0.000 2.248 45 Q HA 0.680 5.022 4.340 0.003 0.000 0.263 45 Q C -0.795 175.179 176.000 -0.043 0.000 1.007 45 Q CA -0.695 55.090 55.803 -0.031 0.000 0.877 45 Q CB 1.316 30.038 28.738 -0.027 0.000 1.315 45 Q HN -0.000 nan 8.270 nan 0.000 0.454 46 V N 0.900 120.792 119.914 -0.037 0.000 2.628 46 V HA 0.622 4.744 4.120 0.003 0.000 0.306 46 V C -0.487 175.585 176.094 -0.036 0.000 1.045 46 V CA -0.365 61.908 62.300 -0.045 0.000 0.905 46 V CB 2.120 33.925 31.823 -0.030 0.000 0.997 46 V HN 0.958 nan 8.190 nan 0.000 0.436 47 T N 2.908 117.434 114.554 -0.046 0.000 2.909 47 T HA 0.352 4.704 4.350 0.003 0.000 0.299 47 T C -0.855 173.839 174.700 -0.010 0.000 1.073 47 T CA -0.538 61.546 62.100 -0.026 0.000 0.999 47 T CB 1.934 70.783 68.868 -0.033 0.000 1.098 47 T HN 0.802 nan 8.240 nan 0.000 0.477 48 E N 2.093 122.303 120.200 0.016 0.000 2.167 48 E HA 0.385 4.737 4.350 0.003 0.000 0.284 48 E C 0.125 176.761 176.600 0.060 0.000 1.016 48 E CA -0.437 55.989 56.400 0.044 0.000 0.817 48 E CB 0.821 30.552 29.700 0.052 0.000 1.080 48 E HN 0.322 nan 8.360 nan 0.000 0.397 49 V N 4.318 124.284 119.914 0.088 0.000 2.374 49 V HA -0.006 4.116 4.120 0.003 0.000 0.241 49 V C 0.661 176.820 176.094 0.108 0.000 1.034 49 V CA 1.150 63.514 62.300 0.106 0.000 1.037 49 V CB 0.037 31.962 31.823 0.170 0.000 0.682 49 V HN 0.967 nan 8.190 nan 0.000 0.463 50 c N -1.728 116.959 118.600 0.146 0.000 3.312 50 c HA 0.905 5.477 4.570 0.003 0.000 0.332 50 c C -0.680 173.596 174.090 0.309 0.000 1.340 50 c CA -0.591 55.870 56.329 0.220 0.000 1.265 50 c CB 0.940 43.528 42.510 0.129 0.000 1.563 50 c HN 0.720 nan 8.230 nan 0.000 0.471 51 A N 0.553 123.614 122.820 0.403 0.000 2.532 51 A HA 0.943 5.265 4.320 0.003 0.000 0.296 51 A C -0.735 176.822 177.584 -0.045 0.000 1.058 51 A CA 0.396 52.566 52.037 0.222 0.000 0.729 51 A CB 0.805 19.877 19.000 0.121 0.000 1.285 51 A HN 2.691 nan 8.150 nan 0.000 0.396 52 A N 1.513 124.182 122.820 -0.252 0.000 2.342 52 A HA 0.875 5.197 4.320 0.003 0.000 0.323 52 A C -0.025 177.507 177.584 -0.086 0.000 1.125 52 A CA -0.200 51.560 52.037 -0.462 0.000 0.785 52 A CB 0.836 19.287 19.000 -0.916 0.000 1.221 52 A HN 1.481 nan 8.150 nan 0.000 0.463 53 T N 1.135 115.647 114.554 -0.069 0.000 2.788 53 T HA 0.611 4.963 4.350 0.003 0.000 0.296 53 T C -0.736 173.966 174.700 0.003 0.000 1.009 53 T CA -0.284 61.784 62.100 -0.053 0.000 0.949 53 T CB -0.085 68.746 68.868 -0.061 0.000 0.946 53 T HN 0.760 nan 8.240 nan 0.000 0.453 54 Y N 0.677 120.925 120.300 -0.087 0.000 2.477 54 Y HA 0.805 5.357 4.550 0.003 0.000 0.347 54 Y C -0.649 175.233 175.900 -0.029 0.000 0.981 54 Y CA -2.139 55.921 58.100 -0.068 0.000 1.033 54 Y CB 1.161 39.575 38.460 -0.077 0.000 1.245 54 Y HN 0.317 nan 8.280 nan 0.000 0.455 55 M N 4.378 124.022 119.600 0.073 0.000 2.227 55 M HA 0.197 4.679 4.480 0.003 0.000 0.349 55 M C 1.176 177.604 176.300 0.214 0.000 1.443 55 M CA 0.498 55.831 55.300 0.055 0.000 1.110 55 M CB 0.629 33.252 32.600 0.038 0.000 1.773 55 M HN 1.007 nan 8.290 nan 0.000 0.463 56 M N 1.954 121.667 119.600 0.187 0.000 2.192 56 M HA -0.193 4.289 4.480 0.003 0.000 0.256 56 M C 1.320 177.758 176.300 0.229 0.000 1.076 56 M CA 1.827 57.324 55.300 0.329 0.000 1.075 56 M CB -0.599 32.133 32.600 0.219 0.000 1.368 56 M HN 0.932 nan 8.290 nan 0.000 0.406 57 G N 0.414 109.299 108.800 0.141 0.000 3.474 57 G HA2 0.111 4.073 3.960 0.003 0.000 0.269 57 G HA3 0.111 4.073 3.960 0.003 0.000 0.269 57 G C -0.360 174.581 174.900 0.069 0.000 1.339 57 G CA -0.051 45.102 45.100 0.087 0.000 1.258 57 G HN 0.333 nan 8.290 nan 0.000 0.560 58 N N -0.720 118.029 118.700 0.081 0.000 3.127 58 N HA 0.109 4.851 4.740 0.003 0.000 0.239 58 N C -0.875 174.636 175.510 0.001 0.000 1.407 58 N CA -0.727 52.349 53.050 0.043 0.000 0.891 58 N CB 1.325 39.842 38.487 0.049 0.000 1.447 58 N HN 0.136 nan 8.380 nan 0.000 0.507 59 E N 0.241 120.427 120.200 -0.023 0.000 2.428 59 E HA 0.176 4.528 4.350 0.003 0.000 0.257 59 E C -0.584 175.955 176.600 -0.100 0.000 1.197 59 E CA -0.173 56.188 56.400 -0.064 0.000 0.974 59 E CB 0.477 30.160 29.700 -0.028 0.000 0.976 59 E HN 0.346 nan 8.360 nan 0.000 0.463 60 L N 1.440 122.575 121.223 -0.147 0.000 2.322 60 L HA 0.320 4.662 4.340 0.003 0.000 0.279 60 L C -0.265 176.513 176.870 -0.153 0.000 1.036 60 L CA 0.019 54.726 54.840 -0.221 0.000 0.807 60 L CB 1.976 43.837 42.059 -0.330 0.000 1.226 60 L HN 0.424 nan 8.230 nan 0.000 0.433 61 T N 2.881 117.287 114.554 -0.246 0.000 2.840 61 T HA 0.603 4.955 4.350 0.003 0.000 0.287 61 T C -0.501 174.064 174.700 -0.226 0.000 0.991 61 T CA -0.300 61.729 62.100 -0.118 0.000 0.964 61 T CB 0.451 69.294 68.868 -0.042 0.000 0.954 61 T HN 0.053 nan 8.240 nan 0.000 0.438 62 F N 1.177 121.134 119.950 0.012 0.000 2.457 62 F HA 0.480 5.009 4.527 0.003 0.000 0.330 62 F C 1.630 177.440 175.800 0.016 0.000 1.069 62 F CA -1.196 56.814 58.000 0.017 0.000 1.009 62 F CB 0.753 39.759 39.000 0.010 0.000 1.276 62 F HN 0.339 nan 8.300 nan 0.000 0.492 63 L N 0.402 121.760 121.223 0.224 0.000 1.989 63 L HA -0.210 4.132 4.340 0.003 0.000 0.211 63 L C 1.699 178.635 176.870 0.110 0.000 1.071 63 L CA 2.045 56.961 54.840 0.127 0.000 0.749 63 L CB -0.232 41.892 42.059 0.108 0.000 0.890 63 L HN 0.715 nan 8.230 nan 0.000 0.431 64 D N -1.363 119.108 120.400 0.118 0.000 2.369 64 D HA -0.152 4.490 4.640 0.003 0.000 0.231 64 D C 1.296 177.637 176.300 0.069 0.000 0.967 64 D CA 0.748 54.789 54.000 0.068 0.000 0.905 64 D CB 0.294 41.116 40.800 0.037 0.000 1.044 64 D HN 0.201 nan 8.370 nan 0.000 0.487 65 D N -0.670 119.779 120.400 0.082 0.000 3.006 65 D HA -0.220 4.422 4.640 0.003 0.000 0.208 65 D C 0.742 177.030 176.300 -0.021 0.000 1.116 65 D CA 1.156 55.188 54.000 0.054 0.000 0.998 65 D CB -1.270 39.621 40.800 0.152 0.000 1.124 65 D HN 0.260 nan 8.370 nan 0.000 0.413 66 S N -0.927 114.759 115.700 -0.024 0.000 2.524 66 S HA 0.165 4.637 4.470 0.003 0.000 0.216 66 S C 1.722 176.283 174.600 -0.064 0.000 0.987 66 S CA 0.535 58.715 58.200 -0.034 0.000 0.909 66 S CB 0.328 63.520 63.200 -0.013 0.000 0.781 66 S HN 0.554 nan 8.310 nan 0.000 0.521 67 I N -0.480 120.033 120.570 -0.095 0.000 3.194 67 I HA 0.363 4.534 4.170 0.003 0.000 0.271 67 I C -0.370 175.610 176.117 -0.229 0.000 1.150 67 I CA 0.277 61.506 61.300 -0.119 0.000 1.440 67 I CB 0.823 38.781 38.000 -0.071 0.000 1.276 67 I HN 0.200 nan 8.210 nan 0.000 0.457 68 c N 2.104 120.459 118.600 -0.408 0.000 2.411 68 c HA 0.702 5.273 4.570 0.003 0.000 0.330 68 c C 0.372 173.931 174.090 -0.884 0.000 1.224 68 c CA -0.308 55.559 56.329 -0.770 0.000 1.770 68 c CB 0.768 42.516 42.510 -1.271 0.000 2.297 68 c HN 0.588 nan 8.230 nan 0.000 0.507 69 T N 0.110 114.314 114.554 -0.583 0.000 2.887 69 T HA 0.933 5.285 4.350 0.003 0.000 0.292 69 T C -0.468 174.179 174.700 -0.090 0.000 1.087 69 T CA -0.452 61.507 62.100 -0.235 0.000 1.009 69 T CB 2.076 70.882 68.868 -0.102 0.000 1.203 69 T HN 1.243 nan 8.240 nan 0.000 0.518 70 G N 0.388 109.272 108.800 0.139 0.000 2.703 70 G HA2 0.593 4.554 3.960 0.003 0.000 0.294 70 G HA3 0.593 4.554 3.960 0.003 0.000 0.294 70 G C -0.974 173.909 174.900 -0.028 0.000 1.451 70 G CA -0.493 44.643 45.100 0.060 0.000 0.869 70 G HN 1.184 nan 8.290 nan 0.000 0.516 71 T N -1.395 113.109 114.554 -0.082 0.000 2.879 71 T HA 0.699 5.051 4.350 0.003 0.000 0.290 71 T C 0.207 174.830 174.700 -0.128 0.000 0.993 71 T CA -0.464 61.572 62.100 -0.107 0.000 0.975 71 T CB 1.375 70.205 68.868 -0.064 0.000 0.981 71 T HN 1.145 nan 8.240 nan 0.000 0.439 72 S N 2.050 117.639 115.700 -0.185 0.000 2.565 72 S HA 0.609 5.081 4.470 0.003 0.000 0.274 72 S C 0.240 174.830 174.600 -0.017 0.000 1.309 72 S CA -0.794 57.340 58.200 -0.109 0.000 1.043 72 S CB 1.293 64.402 63.200 -0.151 0.000 0.939 72 S HN 0.973 nan 8.310 nan 0.000 0.504 73 S N 2.047 117.760 115.700 0.021 0.000 2.605 73 S HA 0.564 5.036 4.470 0.003 0.000 0.142 73 S C 0.440 175.046 174.600 0.009 0.000 1.452 73 S CA 0.173 58.380 58.200 0.013 0.000 1.240 73 S CB -0.894 62.303 63.200 -0.005 0.000 1.538 73 S HN 2.078 nan 8.310 nan 0.000 0.394 74 G N 3.613 112.434 108.800 0.034 0.000 2.488 74 G HA2 -0.262 3.700 3.960 0.003 0.000 0.237 74 G HA3 -0.262 3.700 3.960 0.003 0.000 0.237 74 G C -0.057 174.801 174.900 -0.070 0.000 1.209 74 G CA -0.037 45.062 45.100 -0.003 0.000 0.929 74 G HN 1.173 nan 8.290 nan 0.000 0.578 75 N N 1.810 120.349 118.700 -0.269 0.000 2.683 75 N HA 0.213 4.955 4.740 0.003 0.000 0.256 75 N C 0.412 175.459 175.510 -0.770 0.000 1.270 75 N CA 1.260 53.810 53.050 -0.833 0.000 0.954 75 N CB -0.124 37.970 38.487 -0.655 0.000 1.289 75 N HN 1.307 nan 8.380 nan 0.000 0.508 76 Q N -2.178 117.469 119.800 -0.255 0.000 2.687 76 Q HA 0.543 4.885 4.340 0.003 0.000 0.295 76 Q C -2.136 173.938 176.000 0.124 0.000 0.920 76 Q CA -1.195 54.603 55.803 -0.008 0.000 0.766 76 Q CB 1.555 30.272 28.738 -0.035 0.000 1.467 76 Q HN -0.028 nan 8.270 nan 0.000 0.415 77 V N 1.393 121.376 119.914 0.115 0.000 2.711 77 V HA 0.511 4.633 4.120 0.003 0.000 0.304 77 V C -1.986 174.094 176.094 -0.023 0.000 1.097 77 V CA -0.575 61.755 62.300 0.050 0.000 0.906 77 V CB 2.031 33.906 31.823 0.086 0.000 1.015 77 V HN 0.847 nan 8.190 nan 0.000 0.427 78 N N 6.350 125.014 118.700 -0.059 0.000 2.399 78 N HA 0.504 5.246 4.740 0.003 0.000 0.259 78 N C -0.588 174.822 175.510 -0.166 0.000 1.160 78 N CA 0.160 53.149 53.050 -0.101 0.000 0.946 78 N CB 0.686 39.130 38.487 -0.072 0.000 1.156 78 N HN 0.716 nan 8.380 nan 0.000 0.489 79 L N 1.339 122.367 121.223 -0.325 0.000 2.343 79 L HA 0.537 4.879 4.340 0.003 0.000 0.275 79 L C 0.382 177.013 176.870 -0.399 0.000 1.056 79 L CA -0.443 54.149 54.840 -0.414 0.000 0.804 79 L CB 1.456 43.102 42.059 -0.687 0.000 1.203 79 L HN 0.325 nan 8.230 nan 0.000 0.440 80 T N 3.305 117.676 114.554 -0.305 0.000 2.881 80 T HA 0.577 4.929 4.350 0.003 0.000 0.291 80 T C -0.452 174.106 174.700 -0.237 0.000 0.990 80 T CA -0.304 61.661 62.100 -0.226 0.000 0.976 80 T CB 0.966 69.738 68.868 -0.160 0.000 0.970 80 T HN 0.249 nan 8.240 nan 0.000 0.438 81 I N 3.516 123.980 120.570 -0.178 0.000 2.378 81 I HA 0.432 4.604 4.170 0.003 0.000 0.291 81 I C 0.154 176.197 176.117 -0.125 0.000 0.992 81 I CA -0.799 60.403 61.300 -0.164 0.000 1.154 81 I CB 1.674 39.580 38.000 -0.157 0.000 1.315 81 I HN 0.444 nan 8.210 nan 0.000 0.448 82 Q N 2.940 122.673 119.800 -0.112 0.000 2.378 82 Q HA 0.571 4.913 4.340 0.003 0.000 0.276 82 Q C 0.670 176.638 176.000 -0.054 0.000 1.083 82 Q CA -0.662 55.094 55.803 -0.078 0.000 0.856 82 Q CB 2.022 30.714 28.738 -0.076 0.000 1.383 82 Q HN 0.909 nan 8.270 nan 0.000 0.458 83 G N 0.535 109.313 108.800 -0.037 0.000 2.160 83 G HA2 -0.260 3.702 3.960 0.003 0.000 0.251 83 G HA3 -0.260 3.702 3.960 0.003 0.000 0.251 83 G C -0.180 174.714 174.900 -0.011 0.000 1.008 83 G CA -0.019 45.069 45.100 -0.020 0.000 0.724 83 G HN 0.343 nan 8.290 nan 0.000 0.514 84 L N 0.105 121.317 121.223 -0.018 0.000 2.416 84 L HA 0.532 4.874 4.340 0.003 0.000 0.272 84 L C 1.047 177.921 176.870 0.007 0.000 1.161 84 L CA -0.403 54.433 54.840 -0.007 0.000 0.845 84 L CB 0.478 42.517 42.059 -0.033 0.000 1.119 84 L HN 0.087 nan 8.230 nan 0.000 0.464 85 R N 1.390 121.903 120.500 0.022 0.000 2.919 85 R HA 0.491 4.833 4.340 0.003 0.000 0.260 85 R C 0.719 177.042 176.300 0.039 0.000 1.067 85 R CA -0.308 55.807 56.100 0.026 0.000 1.003 85 R CB 1.275 31.590 30.300 0.024 0.000 1.192 85 R HN 0.680 nan 8.270 nan 0.000 0.488 86 A N 1.389 124.233 122.820 0.039 0.000 1.917 86 A HA -0.238 4.084 4.320 0.003 0.000 0.219 86 A C 1.945 179.563 177.584 0.058 0.000 1.182 86 A CA 2.550 54.618 52.037 0.051 0.000 0.633 86 A CB -0.771 18.255 19.000 0.043 0.000 0.819 86 A HN 0.777 nan 8.150 nan 0.000 0.448 87 M N -1.482 118.147 119.600 0.047 0.000 2.435 87 M HA -0.098 4.384 4.480 0.003 0.000 0.262 87 M C 0.304 176.640 176.300 0.060 0.000 1.065 87 M CA 1.948 57.276 55.300 0.047 0.000 1.076 87 M CB -0.661 31.960 32.600 0.035 0.000 1.403 87 M HN 0.134 nan 8.290 nan 0.000 0.454 88 D N 0.814 121.261 120.400 0.080 0.000 2.349 88 D HA 0.061 4.703 4.640 0.003 0.000 0.215 88 D C 0.205 176.615 176.300 0.184 0.000 1.016 88 D CA 0.403 54.483 54.000 0.133 0.000 0.870 88 D CB -0.075 40.805 40.800 0.134 0.000 0.917 88 D HN 0.310 nan 8.370 nan 0.000 0.524 89 T N 1.028 115.653 114.554 0.118 0.000 2.891 89 T HA 0.363 4.715 4.350 0.003 0.000 0.296 89 T C 0.688 175.438 174.700 0.084 0.000 1.025 89 T CA 0.693 62.852 62.100 0.098 0.000 1.149 89 T CB 0.797 69.733 68.868 0.113 0.000 1.007 89 T HN 0.310 nan 8.240 nan 0.000 0.528 90 G N 1.684 110.525 108.800 0.069 0.000 2.327 90 G HA2 0.378 4.340 3.960 0.003 0.000 0.291 90 G HA3 0.378 4.340 3.960 0.003 0.000 0.291 90 G C -2.116 172.770 174.900 -0.024 0.000 1.290 90 G CA -1.069 44.017 45.100 -0.023 0.000 0.857 90 G HN 0.707 nan 8.290 nan 0.000 0.520 91 L N 0.642 121.769 121.223 -0.161 0.000 2.264 91 L HA 0.747 5.089 4.340 0.003 0.000 0.289 91 L C -1.240 175.478 176.870 -0.252 0.000 1.044 91 L CA -0.811 53.951 54.840 -0.130 0.000 0.807 91 L CB 0.488 42.474 42.059 -0.122 0.000 1.192 91 L HN 0.477 nan 8.230 nan 0.000 0.425 92 Y N 5.738 125.952 120.300 -0.143 0.000 2.334 92 Y HA 0.506 5.058 4.550 0.002 0.000 0.336 92 Y C -0.062 175.785 175.900 -0.088 0.000 0.960 92 Y CA -0.536 57.511 58.100 -0.089 0.000 1.164 92 Y CB 1.175 39.592 38.460 -0.073 0.000 1.155 92 Y HN 0.419 nan 8.280 nan 0.000 0.478 93 I N 3.339 123.943 120.570 0.058 0.000 2.353 93 I HA 0.210 4.382 4.170 0.003 0.000 0.293 93 I C -0.372 175.826 176.117 0.135 0.000 0.992 93 I CA -0.540 60.792 61.300 0.053 0.000 1.268 93 I CB 1.040 39.046 38.000 0.011 0.000 1.387 93 I HN 0.590 nan 8.210 nan 0.000 0.478 94 c N 7.726 126.417 118.600 0.152 0.000 2.303 94 c HA 0.302 4.874 4.570 0.003 0.000 0.341 94 c C 0.227 174.386 174.090 0.115 0.000 1.244 94 c CA -0.507 55.940 56.329 0.197 0.000 1.765 94 c CB -0.563 42.110 42.510 0.273 0.000 2.379 94 c HN 0.767 nan 8.230 nan 0.000 0.530 95 K N 5.075 125.537 120.400 0.104 0.000 2.185 95 K HA 0.707 5.029 4.320 0.003 0.000 0.269 95 K C -1.347 175.280 176.600 0.045 0.000 0.987 95 K CA -0.423 55.902 56.287 0.062 0.000 0.865 95 K CB 1.303 33.839 32.500 0.060 0.000 1.090 95 K HN 0.600 nan 8.250 nan 0.000 0.450 96 V N 3.912 123.823 119.914 -0.006 0.000 2.531 96 V HA 0.332 4.454 4.120 0.003 0.000 0.301 96 V C -0.948 175.063 176.094 -0.139 0.000 1.034 96 V CA -0.829 61.421 62.300 -0.084 0.000 0.865 96 V CB 1.763 33.500 31.823 -0.144 0.000 0.995 96 V HN 0.834 nan 8.190 nan 0.000 0.424 97 E N 4.494 124.605 120.200 -0.147 0.000 2.210 97 E HA 0.582 4.934 4.350 0.003 0.000 0.266 97 E C -1.344 175.155 176.600 -0.167 0.000 0.883 97 E CA -0.712 55.601 56.400 -0.145 0.000 0.761 97 E CB 2.574 32.308 29.700 0.057 0.000 1.156 97 E HN 0.525 nan 8.360 nan 0.000 0.412 98 L N 3.898 125.025 121.223 -0.160 0.000 2.255 98 L HA 0.286 4.628 4.340 0.003 0.000 0.289 98 L C 0.729 177.630 176.870 0.052 0.000 1.046 98 L CA -0.419 54.384 54.840 -0.061 0.000 0.816 98 L CB 0.525 42.624 42.059 0.068 0.000 1.197 98 L HN 0.597 nan 8.230 nan 0.000 0.427 99 M N 2.759 122.397 119.600 0.064 0.000 2.465 99 M HA 0.178 4.660 4.480 0.003 0.000 0.249 99 M C -0.389 176.025 176.300 0.189 0.000 1.130 99 M CA 0.517 55.900 55.300 0.138 0.000 1.067 99 M CB -0.036 32.611 32.600 0.077 0.000 1.394 99 M HN 0.473 nan 8.290 nan 0.000 0.483 100 Y N 0.188 120.491 120.300 0.004 0.000 2.457 100 Y HA 0.379 4.931 4.550 0.003 0.000 0.322 100 Y C -2.843 173.068 175.900 0.018 0.000 1.218 100 Y CA -1.637 56.467 58.100 0.006 0.000 1.116 100 Y CB 1.728 40.182 38.460 -0.010 0.000 1.335 100 Y HN -0.100 nan 8.280 nan 0.000 0.452 101 P HA 0.370 nan 4.420 nan 0.000 0.279 101 P C -2.761 174.261 177.300 -0.464 0.000 1.276 101 P CA -1.613 60.911 63.100 -0.961 0.000 0.801 101 P CB 0.315 31.616 31.700 -0.665 0.000 1.127 102 P HA 0.108 nan 4.420 nan 0.000 0.269 102 P C -2.022 175.162 177.300 -0.192 0.000 1.211 102 P CA -0.290 62.659 63.100 -0.252 0.000 0.781 102 P CB -1.181 30.392 31.700 -0.213 0.000 0.877 103 P HA 0.171 nan 4.420 nan 0.000 0.281 103 P C -1.163 175.857 177.300 -0.467 0.000 1.264 103 P CA -0.518 62.382 63.100 -0.333 0.000 0.824 103 P CB 0.521 31.980 31.700 -0.401 0.000 1.092 104 Y N 1.456 121.507 120.300 -0.415 0.000 2.526 104 Y HA 0.183 4.735 4.550 0.004 0.000 0.330 104 Y C -0.885 174.730 175.900 -0.474 0.000 1.156 104 Y CA 0.385 58.294 58.100 -0.319 0.000 1.419 104 Y CB 0.007 38.365 38.460 -0.170 0.000 1.250 104 Y HN 0.207 nan 8.280 nan 0.000 0.540 105 Y N 6.082 126.058 120.300 -0.541 0.000 2.485 105 Y HA 0.525 5.077 4.550 0.003 0.000 0.345 105 Y C -0.779 174.636 175.900 -0.809 0.000 0.998 105 Y CA -1.263 56.514 58.100 -0.539 0.000 1.059 105 Y CB 1.554 39.864 38.460 -0.250 0.000 1.234 105 Y HN 0.520 nan 8.280 nan 0.000 0.461 106 L N 2.572 123.555 121.223 -0.400 0.000 2.356 106 L HA 0.836 5.178 4.340 0.003 0.000 0.277 106 L C -0.660 176.149 176.870 -0.102 0.000 0.996 106 L CA -0.164 54.498 54.840 -0.296 0.000 0.822 106 L CB 1.327 43.272 42.059 -0.190 0.000 1.256 106 L HN 0.819 nan 8.230 nan 0.000 0.413 107 G N 5.893 114.648 108.800 -0.076 0.000 2.566 107 G HA2 0.679 4.641 3.960 0.003 0.000 0.311 107 G HA3 0.679 4.641 3.960 0.003 0.000 0.311 107 G C -1.245 173.643 174.900 -0.020 0.000 1.322 107 G CA -0.418 44.661 45.100 -0.034 0.000 0.969 107 G HN 0.526 nan 8.290 nan 0.000 0.490 108 I N 1.962 122.521 120.570 -0.019 0.000 2.447 108 I HA 0.436 4.608 4.170 0.003 0.000 0.287 108 I C 0.868 176.964 176.117 -0.035 0.000 1.023 108 I CA -0.861 60.433 61.300 -0.010 0.000 1.083 108 I CB 2.150 40.151 38.000 0.001 0.000 1.245 108 I HN 0.577 nan 8.210 nan 0.000 0.434 109 G N 2.813 111.597 108.800 -0.026 0.000 2.580 109 G HA2 0.062 4.024 3.960 0.003 0.000 0.278 109 G HA3 0.062 4.024 3.960 0.003 0.000 0.278 109 G C 0.533 175.409 174.900 -0.041 0.000 1.212 109 G CA -0.327 44.739 45.100 -0.056 0.000 0.939 109 G HN 0.633 nan 8.290 nan 0.000 0.513 110 N N -0.150 118.521 118.700 -0.049 0.000 2.512 110 N HA 0.083 4.825 4.740 0.003 0.000 0.183 110 N C 1.137 176.622 175.510 -0.043 0.000 1.073 110 N CA 1.213 54.241 53.050 -0.036 0.000 0.911 110 N CB -0.082 38.390 38.487 -0.025 0.000 0.964 110 N HN 1.127 nan 8.380 nan 0.000 0.447 111 G N -0.880 107.888 108.800 -0.053 0.000 2.712 111 G HA2 -0.166 3.795 3.960 0.003 0.000 0.686 111 G HA3 -0.166 3.795 3.960 0.003 0.000 0.686 111 G C -0.898 173.924 174.900 -0.130 0.000 1.181 111 G CA -0.561 44.492 45.100 -0.078 0.000 0.762 111 G HN 0.112 nan 8.290 nan 0.000 0.641 112 T N 1.902 116.327 114.554 -0.216 0.000 2.779 112 T HA 0.511 4.863 4.350 0.003 0.000 0.280 112 T C 0.310 174.885 174.700 -0.208 0.000 0.987 112 T CA -0.312 61.612 62.100 -0.294 0.000 0.966 112 T CB 1.645 70.121 68.868 -0.654 0.000 0.933 112 T HN 0.801 nan 8.240 nan 0.000 0.442 113 Q N 3.551 123.235 119.800 -0.194 0.000 2.281 113 Q HA 0.296 4.638 4.340 0.003 0.000 0.267 113 Q C -0.962 174.832 176.000 -0.343 0.000 1.053 113 Q CA 0.223 55.865 55.803 -0.268 0.000 0.905 113 Q CB -0.134 28.409 28.738 -0.325 0.000 1.195 113 Q HN 0.607 nan 8.270 nan 0.000 0.398 114 I N 5.712 126.119 120.570 -0.272 0.000 2.312 114 I HA 0.204 4.375 4.170 0.003 0.000 0.290 114 I C -0.787 175.163 176.117 -0.279 0.000 1.008 114 I CA -0.896 60.252 61.300 -0.254 0.000 1.226 114 I CB 0.462 38.287 38.000 -0.292 0.000 1.371 114 I HN 0.575 nan 8.210 nan 0.000 0.468 115 Y N 5.559 125.857 120.300 -0.003 0.000 2.313 115 Y HA 0.489 5.039 4.550 0.001 0.000 0.332 115 Y C 0.136 176.035 175.900 -0.002 0.000 1.071 115 Y CA -0.693 57.411 58.100 0.007 0.000 1.169 115 Y CB 1.384 39.845 38.460 0.003 0.000 1.192 115 Y HN 0.176 nan 8.280 nan 0.000 0.487 116 V N 5.626 125.638 119.914 0.163 0.000 2.588 116 V HA 0.501 4.623 4.120 0.003 0.000 0.304 116 V C -0.300 175.842 176.094 0.079 0.000 1.042 116 V CA -0.973 61.378 62.300 0.085 0.000 0.877 116 V CB 1.658 33.512 31.823 0.052 0.000 0.996 116 V HN 0.651 nan 8.190 nan 0.000 0.425 117 I N -0.113 120.488 120.570 0.052 0.000 2.530 117 I HA 0.714 4.886 4.170 0.003 0.000 0.297 117 I C -0.818 175.314 176.117 0.025 0.000 1.011 117 I CA -0.565 60.757 61.300 0.037 0.000 1.107 117 I CB 2.055 40.070 38.000 0.025 0.000 1.285 117 I HN 0.361 nan 8.210 nan 0.000 0.436 118 D N 6.409 126.822 120.400 0.021 0.000 2.264 118 D HA 0.341 4.983 4.640 0.003 0.000 0.250 118 D C -2.201 174.106 176.300 0.011 0.000 1.113 118 D CA -0.793 53.216 54.000 0.015 0.000 0.871 118 D CB 1.035 41.844 40.800 0.015 0.000 1.167 118 D HN 0.448 nan 8.370 nan 0.000 0.447 119 P HA -0.022 nan 4.420 nan 0.000 0.265 119 P C 0.219 177.522 177.300 0.005 0.000 1.187 119 P CA 0.080 63.183 63.100 0.005 0.000 0.766 119 P CB 0.718 32.420 31.700 0.004 0.000 0.820 120 E N 2.866 123.068 120.200 0.003 0.000 2.392 120 E HA 0.166 4.518 4.350 0.003 0.000 0.256 120 E C -1.836 174.765 176.600 0.002 0.000 1.145 120 E CA -1.376 55.026 56.400 0.003 0.000 0.929 120 E CB -0.776 28.925 29.700 0.001 0.000 0.998 120 E HN 0.358 nan 8.360 nan 0.000 0.442 121 P HA 0.036 nan 4.420 nan 0.000 0.266 121 P C -0.755 176.545 177.300 0.001 0.000 1.195 121 P CA 0.036 63.137 63.100 0.002 0.000 0.768 121 P CB 0.457 32.158 31.700 0.002 0.000 0.838 122 C N 3.979 123.280 119.300 0.001 0.000 2.345 122 C HA 0.443 4.905 4.460 0.003 0.000 0.323 122 C C -1.695 173.295 174.990 0.001 0.000 1.276 122 C CA -0.961 58.058 59.018 0.001 0.000 1.543 122 C CB 0.470 28.210 27.740 0.000 0.000 2.211 122 C HN 0.619 nan 8.230 nan 0.000 0.493 123 P HA 0.170 nan 4.420 nan 0.000 0.270 123 P C -0.619 176.681 177.300 0.000 0.000 1.221 123 P CA 0.046 63.146 63.100 0.000 0.000 0.788 123 P CB 0.399 32.099 31.700 0.000 0.000 0.904 124 D N -0.566 119.835 120.400 0.000 0.000 2.399 124 D HA 0.383 5.025 4.640 0.003 0.000 0.241 124 D C -0.015 176.285 176.300 0.000 0.000 1.133 124 D CA -0.276 53.724 54.000 0.000 0.000 0.890 124 D CB 0.533 41.334 40.800 0.000 0.000 1.201 124 D HN 0.215 nan 8.370 nan 0.000 0.432 125 S N 0.000 115.700 115.700 0.000 0.000 2.498 125 S HA 0.000 4.472 4.470 0.003 0.000 0.327 125 S CA 0.000 58.200 58.200 0.000 0.000 1.107 125 S CB 0.000 63.200 63.200 0.000 0.000 0.593 125 S HN 0.000 nan 8.310 nan 0.000 0.517