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 2d31_1_D DATA FIRST_RESID 1 DATA SEQUENCE GSHSMRYFSA AVSRPGRGEP RFIAMGYVDD TQFVRFDSDS ACPRMEPRAP DATA SEQUENCE WVEQEGPEYW EEETRNTKAH AQTDRMNLQT LRGYYNQSEA SSHTLQWMIG DATA SEQUENCE cDLGSDGRLL RGYEQYAYDG KDYLALNEDL RSWTAADTAA QISKRKCEAA DATA SEQUENCE NVAEQRRAYL EGTcVEWLHR YLENGKEMLQ RADPPKTHVT HHPVFXXXXX DATA SEQUENCE LRcWALGFYP AEIIXXXXXX XEDQTQDVEL VETRPAGDGT FQKWAAVVVP DATA SEQUENCE SGEEQRYTcH VQHEGLPEPL MLRW 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 1 G HA2 0.000 nan 3.960 nan 0.000 0.244 1 G HA3 0.000 3.959 3.960 -0.002 0.000 0.244 1 G C 0.000 174.846 174.900 -0.091 0.000 0.946 1 G CA 0.000 45.052 45.100 -0.080 0.000 0.502 2 S N 0.824 116.437 115.700 -0.144 0.000 2.536 2 S HA 0.419 4.888 4.470 -0.002 0.000 0.246 2 S C -0.751 173.775 174.600 -0.124 0.000 1.077 2 S CA -0.666 57.474 58.200 -0.099 0.000 1.091 2 S CB 0.322 63.502 63.200 -0.034 0.000 1.148 2 S HN 0.465 nan 8.310 nan 0.000 0.447 3 H N 2.024 121.094 119.070 -0.001 0.000 2.551 3 H HA 0.648 5.203 4.556 -0.002 0.000 0.358 3 H C 0.574 175.908 175.328 0.010 0.000 1.151 3 H CA 0.021 56.071 56.048 0.002 0.000 1.374 3 H CB 1.713 31.461 29.762 -0.024 0.000 1.473 3 H HN 0.683 nan 8.280 nan 0.000 0.574 4 S N 2.199 118.013 115.700 0.191 0.000 2.569 4 S HA 0.582 5.051 4.470 -0.002 0.000 0.280 4 S C -0.465 174.223 174.600 0.147 0.000 1.111 4 S CA -0.997 57.289 58.200 0.143 0.000 0.887 4 S CB 2.476 65.771 63.200 0.158 0.000 1.095 4 S HN 0.574 nan 8.310 nan 0.000 0.476 5 M N 2.049 121.722 119.600 0.122 0.000 2.644 5 M HA 0.713 5.192 4.480 -0.002 0.000 0.316 5 M C -1.346 175.007 176.300 0.089 0.000 1.200 5 M CA -0.540 54.848 55.300 0.146 0.000 0.944 5 M CB 1.698 34.402 32.600 0.174 0.000 1.691 5 M HN 0.983 nan 8.290 nan 0.000 0.471 6 R N 1.911 122.437 120.500 0.044 0.000 2.633 6 R HA 0.395 4.734 4.340 -0.002 0.000 0.256 6 R C -2.344 173.778 176.300 -0.298 0.000 1.131 6 R CA -0.889 55.127 56.100 -0.141 0.000 0.994 6 R CB 0.549 30.789 30.300 -0.099 0.000 1.261 6 R HN 0.536 nan 8.270 nan 0.000 0.446 7 Y N 2.052 122.120 120.300 -0.387 0.000 2.377 7 Y HA 0.586 5.135 4.550 -0.002 0.000 0.339 7 Y C -0.593 174.933 175.900 -0.624 0.000 1.011 7 Y CA -0.649 57.288 58.100 -0.272 0.000 1.093 7 Y CB 1.711 40.124 38.460 -0.077 0.000 1.201 7 Y HN 0.454 nan 8.280 nan 0.000 0.455 8 F N 0.685 120.726 119.950 0.152 0.000 2.561 8 F HA 0.747 5.273 4.527 -0.002 0.000 0.321 8 F C -0.165 175.772 175.800 0.229 0.000 1.065 8 F CA -0.677 57.367 58.000 0.073 0.000 0.934 8 F CB 2.302 41.355 39.000 0.089 0.000 1.215 8 F HN 0.291 nan 8.300 nan 0.000 0.471 9 S N 0.596 116.602 115.700 0.510 0.000 2.579 9 S HA 0.910 5.379 4.470 -0.002 0.000 0.272 9 S C -1.465 173.253 174.600 0.196 0.000 1.141 9 S CA -0.960 57.435 58.200 0.325 0.000 0.843 9 S CB 2.071 65.593 63.200 0.536 0.000 1.122 9 S HN 0.849 nan 8.310 nan 0.000 0.468 10 A N 0.852 123.610 122.820 -0.102 0.000 2.456 10 A HA 0.813 5.132 4.320 -0.002 0.000 0.288 10 A C -0.857 176.699 177.584 -0.047 0.000 1.042 10 A CA -0.551 51.489 52.037 0.004 0.000 0.738 10 A CB 0.997 20.010 19.000 0.022 0.000 1.266 10 A HN 1.278 nan 8.150 nan 0.000 0.407 11 A N 1.757 124.671 122.820 0.157 0.000 2.256 11 A HA 0.656 4.975 4.320 -0.002 0.000 0.317 11 A C -0.634 177.060 177.584 0.184 0.000 1.318 11 A CA -0.519 51.673 52.037 0.258 0.000 0.894 11 A CB 0.803 20.018 19.000 0.358 0.000 1.165 11 A HN 1.931 nan 8.150 nan 0.000 0.525 12 V N 4.516 124.519 119.914 0.148 0.000 2.376 12 V HA 0.520 4.639 4.120 -0.002 0.000 0.287 12 V C 0.269 176.430 176.094 0.111 0.000 1.015 12 V CA -0.182 62.188 62.300 0.117 0.000 0.834 12 V CB 1.385 33.251 31.823 0.072 0.000 1.001 12 V HN 1.103 nan 8.190 nan 0.000 0.428 13 S N 7.544 123.320 115.700 0.125 0.000 2.562 13 S HA 0.469 4.938 4.470 -0.002 0.000 0.281 13 S C 0.045 174.694 174.600 0.082 0.000 1.333 13 S CA -0.585 57.683 58.200 0.114 0.000 1.052 13 S CB 0.718 64.008 63.200 0.150 0.000 0.884 13 S HN 0.768 nan 8.310 nan 0.000 0.506 14 R N 2.003 122.543 120.500 0.068 0.000 2.587 14 R HA 0.303 4.642 4.340 -0.002 0.000 0.283 14 R C -3.025 173.300 176.300 0.043 0.000 1.472 14 R CA -1.813 54.316 56.100 0.047 0.000 1.578 14 R CB 0.494 30.819 30.300 0.042 0.000 1.130 14 R HN 0.481 nan 8.270 nan 0.000 0.602 15 P HA -0.019 nan 4.420 nan 0.000 0.262 15 P C 0.982 178.300 177.300 0.029 0.000 1.182 15 P CA 1.046 64.172 63.100 0.043 0.000 0.761 15 P CB 0.660 32.390 31.700 0.051 0.000 0.795 16 G N 2.394 111.209 108.800 0.025 0.000 2.245 16 G HA2 -0.351 3.608 3.960 -0.002 0.000 0.264 16 G HA3 -0.351 3.608 3.960 -0.002 0.000 0.264 16 G C 1.225 176.135 174.900 0.016 0.000 0.985 16 G CA 0.542 45.653 45.100 0.018 0.000 0.625 16 G HN 0.606 nan 8.290 nan 0.000 0.536 17 R N 0.638 121.150 120.500 0.020 0.000 2.029 17 R HA 0.477 4.816 4.340 -0.002 0.000 0.210 17 R C 1.494 177.806 176.300 0.020 0.000 1.272 17 R CA 2.021 58.133 56.100 0.019 0.000 0.998 17 R CB -0.125 30.189 30.300 0.022 0.000 0.823 17 R HN 0.942 nan 8.270 nan 0.000 0.481 18 G N -0.609 108.206 108.800 0.026 0.000 2.510 18 G HA2 0.136 4.095 3.960 -0.002 0.000 0.277 18 G HA3 0.136 4.095 3.960 -0.002 0.000 0.277 18 G C -1.594 173.325 174.900 0.032 0.000 1.223 18 G CA -0.791 44.324 45.100 0.024 0.000 0.887 18 G HN 0.356 nan 8.290 nan 0.000 0.485 19 E N 1.249 121.467 120.200 0.030 0.000 2.829 19 E HA 0.249 4.598 4.350 -0.002 0.000 0.264 19 E C -2.338 174.297 176.600 0.059 0.000 0.922 19 E CA -0.268 56.155 56.400 0.038 0.000 0.960 19 E CB -0.435 29.287 29.700 0.036 0.000 0.918 19 E HN 0.241 nan 8.360 nan 0.000 0.497 20 P HA 0.007 nan 4.420 nan 0.000 0.269 20 P C -0.475 176.906 177.300 0.135 0.000 1.215 20 P CA -0.317 62.842 63.100 0.098 0.000 0.780 20 P CB 0.566 32.332 31.700 0.109 0.000 0.898 21 R N 2.394 122.974 120.500 0.133 0.000 2.316 21 R HA 0.294 4.633 4.340 -0.002 0.000 0.314 21 R C -1.149 175.291 176.300 0.234 0.000 1.069 21 R CA -0.182 56.011 56.100 0.154 0.000 0.959 21 R CB -0.309 30.049 30.300 0.096 0.000 0.987 21 R HN 0.419 nan 8.270 nan 0.000 0.446 22 F N 7.074 127.107 119.950 0.138 0.000 2.493 22 F HA 0.451 4.977 4.527 -0.002 0.000 0.329 22 F C -0.815 175.138 175.800 0.257 0.000 1.126 22 F CA -1.005 57.100 58.000 0.175 0.000 0.937 22 F CB 1.001 40.093 39.000 0.154 0.000 1.146 22 F HN 0.442 nan 8.300 nan 0.000 0.442 23 I N 3.476 123.745 120.570 -0.501 0.000 2.608 23 I HA 0.963 5.132 4.170 -0.002 0.000 0.295 23 I C -1.284 174.566 176.117 -0.444 0.000 1.049 23 I CA -0.899 60.244 61.300 -0.261 0.000 1.063 23 I CB 1.881 39.843 38.000 -0.063 0.000 1.248 23 I HN 0.706 nan 8.210 nan 0.000 0.424 24 A N 6.019 128.820 122.820 -0.032 0.000 2.435 24 A HA 0.978 5.297 4.320 -0.002 0.000 0.304 24 A C -0.885 176.822 177.584 0.206 0.000 1.064 24 A CA -0.699 51.414 52.037 0.126 0.000 0.727 24 A CB 1.931 21.088 19.000 0.262 0.000 1.284 24 A HN 0.798 nan 8.150 nan 0.000 0.415 25 M N 0.583 120.337 119.600 0.258 0.000 2.470 25 M HA 0.582 5.061 4.480 -0.002 0.000 0.285 25 M C -0.100 176.250 176.300 0.083 0.000 1.213 25 M CA -0.006 55.377 55.300 0.139 0.000 0.901 25 M CB 2.810 35.502 32.600 0.154 0.000 1.718 25 M HN 0.920 nan 8.290 nan 0.000 0.469 26 G N 1.032 109.614 108.800 -0.364 0.000 2.544 26 G HA2 0.738 4.697 3.960 -0.002 0.000 0.313 26 G HA3 0.738 4.697 3.960 -0.002 0.000 0.313 26 G C -2.168 172.375 174.900 -0.595 0.000 1.316 26 G CA -0.269 44.340 45.100 -0.818 0.000 0.944 26 G HN 0.572 nan 8.290 nan 0.000 0.489 27 Y N 1.459 121.752 120.300 -0.010 0.000 2.338 27 Y HA 0.448 4.996 4.550 -0.002 0.000 0.333 27 Y C -0.066 176.038 175.900 0.340 0.000 0.968 27 Y CA -0.791 57.478 58.100 0.281 0.000 1.123 27 Y CB 2.644 41.265 38.460 0.268 0.000 1.165 27 Y HN 0.450 nan 8.280 nan 0.000 0.452 28 V N 5.362 125.583 119.914 0.513 0.000 2.350 28 V HA 0.409 4.528 4.120 -0.002 0.000 0.276 28 V C -0.042 176.244 176.094 0.319 0.000 1.028 28 V CA -0.138 62.334 62.300 0.288 0.000 0.860 28 V CB 0.310 32.169 31.823 0.059 0.000 0.990 28 V HN 1.021 nan 8.190 nan 0.000 0.453 29 D N 4.441 125.004 120.400 0.270 0.000 3.996 29 D HA -0.220 4.419 4.640 -0.002 0.000 0.140 29 D C 0.150 176.617 176.300 0.279 0.000 0.829 29 D CA 2.046 56.200 54.000 0.256 0.000 1.111 29 D CB -0.458 40.509 40.800 0.278 0.000 0.516 29 D HN 0.836 nan 8.370 nan 0.000 0.517 30 D N 0.649 121.226 120.400 0.295 0.000 2.593 30 D HA 0.186 4.825 4.640 -0.002 0.000 0.241 30 D C -0.427 176.217 176.300 0.573 0.000 1.257 30 D CA 0.252 54.447 54.000 0.324 0.000 0.828 30 D CB 0.607 41.476 40.800 0.115 0.000 1.049 30 D HN -0.003 nan 8.370 nan 0.000 0.490 31 T N 1.035 115.957 114.554 0.614 0.000 2.772 31 T HA 0.184 4.533 4.350 -0.002 0.000 0.288 31 T C -0.054 174.868 174.700 0.369 0.000 0.994 31 T CA -0.465 61.934 62.100 0.497 0.000 0.951 31 T CB 2.308 71.456 68.868 0.466 0.000 0.933 31 T HN -0.046 nan 8.240 nan 0.000 0.447 32 Q N 2.807 122.637 119.800 0.049 0.000 2.296 32 Q HA 0.308 4.647 4.340 -0.002 0.000 0.262 32 Q C 0.086 175.974 176.000 -0.186 0.000 0.981 32 Q CA -0.202 55.287 55.803 -0.524 0.000 0.905 32 Q CB 0.355 28.671 28.738 -0.703 0.000 1.186 32 Q HN 0.858 nan 8.270 nan 0.000 0.399 33 F N 2.746 122.480 119.950 -0.360 0.000 2.637 33 F HA 0.289 4.815 4.527 -0.002 0.000 0.284 33 F C -0.179 175.485 175.800 -0.226 0.000 1.105 33 F CA -0.501 57.269 58.000 -0.384 0.000 1.356 33 F CB 0.374 39.036 39.000 -0.565 0.000 1.096 33 F HN 0.184 nan 8.300 nan 0.000 0.616 34 V N 0.088 119.465 119.914 -0.896 0.000 2.864 34 V HA 0.738 4.857 4.120 -0.002 0.000 0.314 34 V C -0.792 175.166 176.094 -0.226 0.000 1.073 34 V CA -1.117 60.939 62.300 -0.406 0.000 0.956 34 V CB 1.733 33.371 31.823 -0.308 0.000 1.023 34 V HN 0.414 nan 8.190 nan 0.000 0.435 35 R N 1.646 122.128 120.500 -0.030 0.000 2.566 35 R HA 0.633 4.972 4.340 -0.002 0.000 0.271 35 R C -2.400 173.985 176.300 0.142 0.000 1.071 35 R CA -0.499 55.621 56.100 0.034 0.000 0.915 35 R CB 2.248 32.528 30.300 -0.034 0.000 1.228 35 R HN 0.826 nan 8.270 nan 0.000 0.449 36 F N 2.634 122.610 119.950 0.044 0.000 2.538 36 F HA 0.569 5.095 4.527 -0.002 0.000 0.325 36 F C -1.157 174.678 175.800 0.059 0.000 1.066 36 F CA -0.378 57.669 58.000 0.078 0.000 0.946 36 F CB 1.965 41.056 39.000 0.152 0.000 1.199 36 F HN 0.457 nan 8.300 nan 0.000 0.473 37 D N 2.016 122.154 120.400 -0.437 0.000 2.738 37 D HA 0.086 4.725 4.640 -0.002 0.000 0.218 37 D C 0.233 176.372 176.300 -0.268 0.000 1.345 37 D CA 0.130 54.033 54.000 -0.161 0.000 0.943 37 D CB 2.078 42.815 40.800 -0.105 0.000 1.514 37 D HN 0.601 nan 8.370 nan 0.000 0.585 38 S N 2.490 118.229 115.700 0.064 0.000 2.419 38 S HA -0.163 4.306 4.470 -0.002 0.000 0.233 38 S C 0.969 175.577 174.600 0.012 0.000 1.016 38 S CA 1.061 59.321 58.200 0.100 0.000 0.974 38 S CB 0.102 63.467 63.200 0.275 0.000 0.786 38 S HN 0.370 nan 8.310 nan 0.000 0.492 39 D N 1.787 122.187 120.400 0.000 0.000 2.347 39 D HA 0.184 4.823 4.640 -0.002 0.000 0.215 39 D C 0.447 176.720 176.300 -0.045 0.000 0.976 39 D CA 0.232 54.226 54.000 -0.010 0.000 0.884 39 D CB -0.111 40.689 40.800 -0.000 0.000 0.915 39 D HN 0.418 nan 8.370 nan 0.000 0.526 40 S N 0.198 115.843 115.700 -0.091 0.000 2.576 40 S HA 0.211 4.680 4.470 -0.002 0.000 0.272 40 S C 1.584 176.134 174.600 -0.083 0.000 1.352 40 S CA -0.001 58.136 58.200 -0.106 0.000 1.021 40 S CB 1.451 64.549 63.200 -0.171 0.000 0.887 40 S HN 0.229 nan 8.310 nan 0.000 0.542 41 A N 0.631 123.409 122.820 -0.070 0.000 1.908 41 A HA -0.090 4.229 4.320 -0.002 0.000 0.218 41 A C 1.378 178.928 177.584 -0.058 0.000 1.181 41 A CA 1.458 53.463 52.037 -0.053 0.000 0.627 41 A CB -0.557 18.414 19.000 -0.047 0.000 0.818 41 A HN 0.908 nan 8.150 nan 0.000 0.445 42 C N 0.715 119.968 119.300 -0.080 0.000 2.653 42 C HA 0.618 5.077 4.460 -0.002 0.000 0.291 42 C C -3.116 171.793 174.990 -0.135 0.000 1.064 42 C CA -2.615 56.356 59.018 -0.078 0.000 1.469 42 C CB 0.048 27.750 27.740 -0.062 0.000 1.861 42 C HN 0.274 nan 8.230 nan 0.000 0.434 43 P HA 0.287 nan 4.420 nan 0.000 0.264 43 P C -0.548 176.547 177.300 -0.343 0.000 1.236 43 P CA 0.735 63.600 63.100 -0.392 0.000 0.811 43 P CB -0.024 31.493 31.700 -0.304 0.000 0.840 44 R N 2.030 122.299 120.500 -0.386 0.000 2.692 44 R HA 0.557 4.896 4.340 -0.002 0.000 0.269 44 R C -0.798 175.544 176.300 0.070 0.000 1.030 44 R CA -1.043 55.049 56.100 -0.015 0.000 0.882 44 R CB 0.753 31.080 30.300 0.046 0.000 1.250 44 R HN 0.006 nan 8.270 nan 0.000 0.465 45 M N 2.115 121.929 119.600 0.355 0.000 2.269 45 M HA 0.134 4.613 4.480 -0.002 0.000 0.350 45 M C -0.634 175.799 176.300 0.222 0.000 1.429 45 M CA 1.072 56.587 55.300 0.358 0.000 1.063 45 M CB 0.295 33.154 32.600 0.432 0.000 1.841 45 M HN 0.671 nan 8.290 nan 0.000 0.455 46 E N 4.947 125.207 120.200 0.100 0.000 2.288 46 E HA 0.490 4.839 4.350 -0.002 0.000 0.268 46 E C -2.333 174.223 176.600 -0.073 0.000 0.885 46 E CA -1.848 54.469 56.400 -0.138 0.000 0.767 46 E CB 2.028 31.637 29.700 -0.152 0.000 1.220 46 E HN 0.381 nan 8.360 nan 0.000 0.427 47 P HA 0.065 nan 4.420 nan 0.000 0.269 47 P C -0.349 176.887 177.300 -0.106 0.000 1.209 47 P CA 0.103 63.181 63.100 -0.037 0.000 0.776 47 P CB 1.038 32.659 31.700 -0.132 0.000 0.876 48 R N 0.263 120.686 120.500 -0.127 0.000 2.551 48 R HA 0.375 4.714 4.340 -0.002 0.000 0.316 48 R C -0.022 176.154 176.300 -0.207 0.000 0.934 48 R CA -0.101 55.904 56.100 -0.159 0.000 1.117 48 R CB 1.117 31.324 30.300 -0.155 0.000 1.626 48 R HN 0.538 nan 8.270 nan 0.000 0.513 49 A N 0.947 123.563 122.820 -0.340 0.000 2.365 49 A HA 0.542 4.861 4.320 -0.002 0.000 0.318 49 A C -2.275 174.960 177.584 -0.583 0.000 1.091 49 A CA -1.539 50.182 52.037 -0.526 0.000 0.763 49 A CB 1.443 19.904 19.000 -0.898 0.000 1.248 49 A HN -0.181 nan 8.150 nan 0.000 0.442 50 P HA -0.161 nan 4.420 nan 0.000 0.216 50 P C 1.241 178.472 177.300 -0.115 0.000 1.150 50 P CA 1.646 64.641 63.100 -0.176 0.000 0.843 50 P CB -0.042 31.632 31.700 -0.043 0.000 0.787 51 W N -1.257 120.058 121.300 0.026 0.000 2.825 51 W HA 0.060 4.719 4.660 -0.002 0.000 0.243 51 W C 0.670 177.228 176.519 0.066 0.000 1.293 51 W CA 0.281 57.643 57.345 0.028 0.000 1.403 51 W CB -1.452 28.003 29.460 -0.008 0.000 1.134 51 W HN -0.184 nan 8.180 nan 0.000 0.666 52 V N 1.297 121.147 119.914 -0.108 0.000 2.788 52 V HA -0.162 3.957 4.120 -0.002 0.000 0.251 52 V C 1.963 178.233 176.094 0.293 0.000 1.068 52 V CA 1.545 63.913 62.300 0.113 0.000 1.090 52 V CB -0.812 31.072 31.823 0.101 0.000 0.710 52 V HN 0.057 nan 8.190 nan 0.000 0.467 53 E N 0.452 120.775 120.200 0.205 0.000 2.331 53 E HA -0.244 4.105 4.350 -0.002 0.000 0.199 53 E C 2.197 178.936 176.600 0.233 0.000 1.008 53 E CA 0.837 57.371 56.400 0.223 0.000 0.843 53 E CB -0.218 29.524 29.700 0.070 0.000 0.761 53 E HN 0.682 nan 8.360 nan 0.000 0.507 54 Q N 0.679 120.596 119.800 0.195 0.000 2.096 54 Q HA -0.147 4.192 4.340 -0.002 0.000 0.204 54 Q C 0.471 176.558 176.000 0.145 0.000 0.982 54 Q CA 0.836 56.731 55.803 0.154 0.000 0.850 54 Q CB -0.032 28.794 28.738 0.147 0.000 0.901 54 Q HN 0.178 nan 8.270 nan 0.000 0.422 55 E N 0.030 120.298 120.200 0.114 0.000 2.398 55 E HA 0.161 4.509 4.350 -0.002 0.000 0.263 55 E C -0.004 176.747 176.600 0.252 0.000 1.046 55 E CA 0.322 56.719 56.400 -0.005 0.000 0.908 55 E CB 0.720 30.013 29.700 -0.678 0.000 0.963 55 E HN 0.268 nan 8.360 nan 0.000 0.431 56 G N 2.258 111.194 108.800 0.226 0.000 2.525 56 G HA2 0.233 4.192 3.960 -0.002 0.000 0.287 56 G HA3 0.233 4.192 3.960 -0.002 0.000 0.287 56 G C -1.744 173.435 174.900 0.466 0.000 1.350 56 G CA -0.910 44.378 45.100 0.314 0.000 1.039 56 G HN 0.427 nan 8.290 nan 0.000 0.513 57 P HA -0.001 nan 4.420 nan 0.000 0.217 57 P C 1.368 178.857 177.300 0.315 0.000 1.151 57 P CA 1.276 64.605 63.100 0.383 0.000 0.828 57 P CB 0.150 31.984 31.700 0.223 0.000 0.788 58 E N -0.757 119.578 120.200 0.227 0.000 2.118 58 E HA -0.258 4.091 4.350 -0.002 0.000 0.195 58 E C 2.010 178.695 176.600 0.141 0.000 0.992 58 E CA 1.271 57.767 56.400 0.161 0.000 0.804 58 E CB -1.911 27.870 29.700 0.135 0.000 0.741 58 E HN 0.374 nan 8.360 nan 0.000 0.458 59 Y N -0.049 120.269 120.300 0.030 0.000 2.145 59 Y HA -0.188 4.361 4.550 -0.002 0.000 0.286 59 Y C 1.644 177.427 175.900 -0.195 0.000 1.145 59 Y CA 1.637 59.662 58.100 -0.125 0.000 1.148 59 Y CB -0.364 37.947 38.460 -0.248 0.000 0.981 59 Y HN 0.035 nan 8.280 nan 0.000 0.507 60 W N 0.954 122.383 121.300 0.215 0.000 2.436 60 W HA -0.050 4.609 4.660 -0.002 0.000 0.284 60 W C 2.213 178.724 176.519 -0.013 0.000 1.225 60 W CA 1.298 58.703 57.345 0.099 0.000 1.271 60 W CB -0.177 29.405 29.460 0.204 0.000 1.114 60 W HN 0.110 nan 8.180 nan 0.000 0.559 61 E N 0.119 120.444 120.200 0.209 0.000 2.150 61 E HA -0.171 4.178 4.350 -0.002 0.000 0.193 61 E C 1.959 178.563 176.600 0.006 0.000 0.985 61 E CA 0.965 57.431 56.400 0.111 0.000 0.814 61 E CB -0.130 29.631 29.700 0.101 0.000 0.752 61 E HN 0.232 nan 8.360 nan 0.000 0.466 62 E N 0.789 120.940 120.200 -0.081 0.000 2.072 62 E HA -0.140 4.209 4.350 -0.002 0.000 0.190 62 E C 1.980 178.434 176.600 -0.243 0.000 0.982 62 E CA 0.759 57.062 56.400 -0.162 0.000 0.803 62 E CB 0.096 29.679 29.700 -0.195 0.000 0.755 62 E HN 0.276 nan 8.360 nan 0.000 0.453 63 E N 0.280 120.267 120.200 -0.356 0.000 2.047 63 E HA -0.085 4.264 4.350 -0.002 0.000 0.191 63 E C 2.179 178.678 176.600 -0.168 0.000 0.987 63 E CA 1.067 57.263 56.400 -0.339 0.000 0.799 63 E CB -0.485 28.950 29.700 -0.441 0.000 0.752 63 E HN 0.208 nan 8.360 nan 0.000 0.449 64 T N 1.693 116.239 114.554 -0.015 0.000 2.684 64 T HA -0.168 4.181 4.350 -0.002 0.000 0.267 64 T C 1.958 176.640 174.700 -0.030 0.000 1.036 64 T CA 1.231 63.378 62.100 0.079 0.000 1.148 64 T CB -0.178 68.796 68.868 0.176 0.000 0.863 64 T HN 0.123 nan 8.240 nan 0.000 0.436 65 R N 0.968 121.438 120.500 -0.051 0.000 2.112 65 R HA -0.156 4.183 4.340 -0.002 0.000 0.242 65 R C 2.337 178.554 176.300 -0.139 0.000 1.137 65 R CA 2.220 58.277 56.100 -0.072 0.000 0.944 65 R CB -0.409 29.851 30.300 -0.066 0.000 0.857 65 R HN 0.563 nan 8.270 nan 0.000 0.435 66 N N -1.392 117.185 118.700 -0.205 0.000 2.171 66 N HA -0.117 4.622 4.740 -0.002 0.000 0.184 66 N C 1.652 176.896 175.510 -0.443 0.000 1.021 66 N CA 1.298 54.185 53.050 -0.271 0.000 0.854 66 N CB -0.151 38.142 38.487 -0.322 0.000 0.994 66 N HN 0.111 nan 8.380 nan 0.000 0.426 67 T N 0.557 114.793 114.554 -0.531 0.000 2.915 67 T HA -0.049 4.300 4.350 -0.002 0.000 0.269 67 T C 1.695 175.986 174.700 -0.682 0.000 1.071 67 T CA 1.182 62.887 62.100 -0.658 0.000 1.132 67 T CB 0.001 68.557 68.868 -0.521 0.000 0.878 67 T HN 0.081 nan 8.240 nan 0.000 0.479 68 K N 0.263 120.359 120.400 -0.506 0.000 2.057 68 K HA 0.118 4.437 4.320 -0.002 0.000 0.206 68 K C 2.436 178.858 176.600 -0.297 0.000 1.050 68 K CA 1.041 57.106 56.287 -0.370 0.000 0.935 68 K CB -0.320 32.114 32.500 -0.111 0.000 0.715 68 K HN 0.315 nan 8.250 nan 0.000 0.439 69 A N 0.571 123.261 122.820 -0.217 0.000 1.908 69 A HA -0.229 4.090 4.320 -0.002 0.000 0.218 69 A C 1.790 179.256 177.584 -0.196 0.000 1.181 69 A CA 1.631 53.575 52.037 -0.155 0.000 0.627 69 A CB -0.929 18.025 19.000 -0.076 0.000 0.818 69 A HN 0.436 nan 8.150 nan 0.000 0.445 70 H N -0.850 117.951 119.070 -0.448 0.000 2.352 70 H HA -0.107 4.448 4.556 -0.002 0.000 0.299 70 H C 2.591 177.416 175.328 -0.838 0.000 1.097 70 H CA 0.913 56.637 56.048 -0.541 0.000 1.311 70 H CB -0.020 29.480 29.762 -0.436 0.000 1.377 70 H HN 0.587 nan 8.280 nan 0.000 0.504 71 A N 1.283 123.463 122.820 -1.067 0.000 1.845 71 A HA -0.201 4.118 4.320 -0.002 0.000 0.215 71 A C 2.332 179.607 177.584 -0.514 0.000 1.195 71 A CA 1.356 52.666 52.037 -1.213 0.000 0.616 71 A CB -0.424 18.051 19.000 -0.875 0.000 0.832 71 A HN 0.346 nan 8.150 nan 0.000 0.443 72 Q N -0.422 119.171 119.800 -0.346 0.000 2.112 72 Q HA -0.165 4.173 4.340 -0.002 0.000 0.206 72 Q C 2.230 178.105 176.000 -0.209 0.000 0.987 72 Q CA 2.141 57.817 55.803 -0.211 0.000 0.858 72 Q CB -1.084 27.556 28.738 -0.163 0.000 0.905 72 Q HN 0.714 nan 8.270 nan 0.000 0.420 73 T N 1.610 116.010 114.554 -0.257 0.000 2.674 73 T HA -0.127 4.222 4.350 -0.002 0.000 0.265 73 T C 1.303 175.870 174.700 -0.222 0.000 1.039 73 T CA 1.528 63.482 62.100 -0.243 0.000 1.150 73 T CB -0.254 68.434 68.868 -0.299 0.000 0.864 73 T HN 0.193 nan 8.240 nan 0.000 0.427 74 D N 0.582 120.844 120.400 -0.229 0.000 2.264 74 D HA 0.017 4.656 4.640 -0.002 0.000 0.208 74 D C 2.326 178.581 176.300 -0.076 0.000 0.966 74 D CA 0.584 54.512 54.000 -0.121 0.000 0.864 74 D CB -0.156 40.651 40.800 0.011 0.000 0.933 74 D HN 0.307 nan 8.370 nan 0.000 0.499 75 R N -0.501 119.945 120.500 -0.089 0.000 2.115 75 R HA -0.019 4.320 4.340 -0.002 0.000 0.230 75 R C 1.931 178.179 176.300 -0.086 0.000 1.111 75 R CA 0.681 56.750 56.100 -0.052 0.000 0.976 75 R CB -0.098 30.174 30.300 -0.047 0.000 0.870 75 R HN 0.083 nan 8.270 nan 0.000 0.445 76 M N 0.850 120.377 119.600 -0.120 0.000 2.175 76 M HA -0.073 4.406 4.480 -0.002 0.000 0.264 76 M C 1.440 177.631 176.300 -0.181 0.000 1.063 76 M CA 1.488 56.704 55.300 -0.139 0.000 1.119 76 M CB -0.296 32.218 32.600 -0.143 0.000 1.377 76 M HN 0.007 nan 8.290 nan 0.000 0.415 77 N N -0.045 118.539 118.700 -0.195 0.000 2.106 77 N HA -0.117 4.622 4.740 -0.002 0.000 0.188 77 N C 1.640 176.973 175.510 -0.294 0.000 1.029 77 N CA 1.004 53.899 53.050 -0.258 0.000 0.848 77 N CB -0.536 37.809 38.487 -0.237 0.000 1.007 77 N HN 0.220 nan 8.380 nan 0.000 0.423 78 L N 2.118 123.229 121.223 -0.188 0.000 2.021 78 L HA -0.210 4.129 4.340 -0.002 0.000 0.215 78 L C 2.278 179.020 176.870 -0.214 0.000 1.074 78 L CA 1.717 56.463 54.840 -0.157 0.000 0.760 78 L CB -1.199 40.850 42.059 -0.015 0.000 0.889 78 L HN 0.274 nan 8.230 nan 0.000 0.433 79 Q N -1.042 118.648 119.800 -0.184 0.000 1.993 79 Q HA -0.157 4.182 4.340 -0.002 0.000 0.202 79 Q C 2.016 177.851 176.000 -0.275 0.000 0.984 79 Q CA 2.135 57.829 55.803 -0.182 0.000 0.837 79 Q CB -0.693 27.962 28.738 -0.139 0.000 0.902 79 Q HN 0.523 nan 8.270 nan 0.000 0.423 80 T N 2.507 116.852 114.554 -0.349 0.000 2.592 80 T HA -0.186 4.163 4.350 -0.002 0.000 0.267 80 T C 1.895 176.120 174.700 -0.792 0.000 1.060 80 T CA 1.296 63.072 62.100 -0.540 0.000 1.167 80 T CB -0.311 68.225 68.868 -0.554 0.000 0.863 80 T HN 0.073 nan 8.240 nan 0.000 0.431 81 L N 0.917 121.698 121.223 -0.737 0.000 2.083 81 L HA 0.014 4.353 4.340 -0.002 0.000 0.209 81 L C 2.599 179.259 176.870 -0.350 0.000 1.083 81 L CA 1.519 55.934 54.840 -0.707 0.000 0.752 81 L CB -1.236 40.236 42.059 -0.979 0.000 0.899 81 L HN 0.270 nan 8.230 nan 0.000 0.433 82 R N -0.439 119.883 120.500 -0.297 0.000 2.159 82 R HA -0.155 4.184 4.340 -0.002 0.000 0.237 82 R C 2.021 178.275 176.300 -0.075 0.000 1.131 82 R CA 1.417 57.425 56.100 -0.152 0.000 0.982 82 R CB -0.177 30.023 30.300 -0.166 0.000 0.868 82 R HN 0.426 nan 8.270 nan 0.000 0.453 83 G N -1.691 107.016 108.800 -0.155 0.000 2.719 83 G HA2 -0.081 3.878 3.960 -0.002 0.000 0.211 83 G HA3 -0.081 3.878 3.960 -0.002 0.000 0.211 83 G C 0.964 175.881 174.900 0.027 0.000 1.140 83 G CA -0.183 44.872 45.100 -0.076 0.000 0.790 83 G HN 0.317 nan 8.290 nan 0.000 0.529 84 Y N -0.397 119.816 120.300 -0.145 0.000 2.109 84 Y HA -0.099 4.450 4.550 -0.002 0.000 0.285 84 Y C 2.379 178.168 175.900 -0.186 0.000 1.131 84 Y CA 0.658 58.619 58.100 -0.231 0.000 1.121 84 Y CB -0.111 38.094 38.460 -0.425 0.000 0.987 84 Y HN 0.130 nan 8.280 nan 0.000 0.495 85 Y N 0.397 120.808 120.300 0.185 0.000 2.632 85 Y HA -0.066 4.483 4.550 -0.002 0.000 0.301 85 Y C 0.111 176.068 175.900 0.094 0.000 1.172 85 Y CA -0.084 58.104 58.100 0.146 0.000 1.328 85 Y CB -0.849 37.725 38.460 0.189 0.000 1.016 85 Y HN 0.160 nan 8.280 nan 0.000 0.529 86 N N 2.184 120.987 118.700 0.173 0.000 2.501 86 N HA -0.221 4.518 4.740 -0.002 0.000 0.291 86 N C -1.027 174.552 175.510 0.115 0.000 1.304 86 N CA 0.752 53.868 53.050 0.110 0.000 0.686 86 N CB -1.262 37.281 38.487 0.095 0.000 0.924 86 N HN 0.552 nan 8.380 nan 0.000 0.533 87 Q N -0.671 119.181 119.800 0.086 0.000 2.379 87 Q HA 0.495 4.834 4.340 -0.002 0.000 0.278 87 Q C -0.169 175.873 176.000 0.070 0.000 1.068 87 Q CA -0.949 54.910 55.803 0.092 0.000 0.816 87 Q CB 1.836 30.634 28.738 0.100 0.000 1.387 87 Q HN 0.499 nan 8.270 nan 0.000 0.413 88 S N -0.053 115.699 115.700 0.087 0.000 2.579 88 S HA 0.010 4.478 4.470 -0.002 0.000 0.275 88 S C 0.543 175.198 174.600 0.092 0.000 1.345 88 S CA -0.273 57.971 58.200 0.072 0.000 1.031 88 S CB 0.461 63.700 63.200 0.064 0.000 0.892 88 S HN 0.754 nan 8.310 nan 0.000 0.529 89 E N 0.974 121.213 120.200 0.065 0.000 2.320 89 E HA 0.298 4.647 4.350 -0.002 0.000 0.189 89 E C 1.123 177.767 176.600 0.073 0.000 1.100 89 E CA 0.149 56.591 56.400 0.071 0.000 1.009 89 E CB -0.304 29.421 29.700 0.040 0.000 1.145 89 E HN 0.717 nan 8.360 nan 0.000 0.454 90 A N 0.725 123.591 122.820 0.077 0.000 1.975 90 A HA 0.045 4.364 4.320 -0.002 0.000 0.215 90 A C 1.439 179.054 177.584 0.052 0.000 1.170 90 A CA 0.182 52.251 52.037 0.054 0.000 0.656 90 A CB 0.302 19.326 19.000 0.040 0.000 0.821 90 A HN 0.254 nan 8.150 nan 0.000 0.449 91 S N 0.289 116.043 115.700 0.090 0.000 2.541 91 S HA 0.501 4.970 4.470 -0.002 0.000 0.283 91 S C 0.157 174.743 174.600 -0.024 0.000 1.196 91 S CA -0.580 57.617 58.200 -0.005 0.000 1.062 91 S CB 0.705 63.879 63.200 -0.043 0.000 1.009 91 S HN 0.399 nan 8.310 nan 0.000 0.502 92 S N 4.038 119.653 115.700 -0.142 0.000 2.592 92 S HA 0.435 4.904 4.470 -0.002 0.000 0.271 92 S C -0.466 173.930 174.600 -0.340 0.000 1.326 92 S CA -0.529 57.619 58.200 -0.087 0.000 1.024 92 S CB 0.246 63.410 63.200 -0.060 0.000 0.921 92 S HN 0.765 nan 8.310 nan 0.000 0.527 93 H N -0.205 118.873 119.070 0.014 0.000 3.008 93 H HA 0.465 5.019 4.556 -0.002 0.000 0.354 93 H C -1.058 174.289 175.328 0.033 0.000 1.252 93 H CA -0.736 55.295 56.048 -0.028 0.000 1.117 93 H CB 2.000 31.787 29.762 0.042 0.000 1.857 93 H HN 0.483 nan 8.280 nan 0.000 0.547 94 T N 2.487 117.104 114.554 0.106 0.000 2.881 94 T HA 0.240 4.589 4.350 -0.002 0.000 0.291 94 T C -0.992 173.844 174.700 0.227 0.000 0.990 94 T CA -0.591 61.582 62.100 0.121 0.000 0.976 94 T CB 1.128 70.015 68.868 0.032 0.000 0.970 94 T HN 0.160 nan 8.240 nan 0.000 0.438 95 L N 4.253 125.640 121.223 0.273 0.000 2.343 95 L HA 0.600 4.939 4.340 -0.002 0.000 0.278 95 L C -0.770 176.268 176.870 0.280 0.000 0.996 95 L CA -0.317 54.709 54.840 0.309 0.000 0.831 95 L CB 1.318 43.527 42.059 0.250 0.000 1.232 95 L HN 0.628 nan 8.230 nan 0.000 0.413 96 Q N 4.855 124.837 119.800 0.302 0.000 2.377 96 Q HA 0.692 5.031 4.340 -0.002 0.000 0.271 96 Q C -1.433 174.797 176.000 0.384 0.000 1.077 96 Q CA -0.464 55.523 55.803 0.307 0.000 0.820 96 Q CB 2.746 31.624 28.738 0.233 0.000 1.347 96 Q HN 0.681 nan 8.270 nan 0.000 0.444 97 W N 3.314 124.661 121.300 0.080 0.000 3.047 97 W HA 0.777 5.436 4.660 -0.002 0.000 0.341 97 W C -2.111 174.434 176.519 0.043 0.000 1.225 97 W CA -1.386 55.904 57.345 -0.091 0.000 1.150 97 W CB 0.873 30.061 29.460 -0.455 0.000 1.470 97 W HN 0.767 nan 8.180 nan 0.000 0.578 98 M N 3.252 122.487 119.600 -0.608 0.000 2.421 98 M HA 0.691 5.170 4.480 -0.002 0.000 0.287 98 M C -1.697 173.971 176.300 -1.053 0.000 1.183 98 M CA -0.931 53.822 55.300 -0.911 0.000 0.916 98 M CB 2.493 34.805 32.600 -0.479 0.000 1.701 98 M HN 0.373 nan 8.290 nan 0.000 0.470 99 I N 0.095 120.002 120.570 -1.105 0.000 2.569 99 I HA 1.060 5.229 4.170 -0.002 0.000 0.296 99 I C -0.166 175.602 176.117 -0.583 0.000 1.028 99 I CA -0.704 60.165 61.300 -0.718 0.000 1.082 99 I CB 2.071 39.779 38.000 -0.487 0.000 1.264 99 I HN 0.910 nan 8.210 nan 0.000 0.429 100 G N 3.033 111.249 108.800 -0.974 0.000 2.687 100 G HA2 0.732 4.691 3.960 -0.002 0.000 0.291 100 G HA3 0.732 4.691 3.960 -0.002 0.000 0.291 100 G C -1.686 172.747 174.900 -0.778 0.000 1.420 100 G CA -0.775 43.804 45.100 -0.869 0.000 0.796 100 G HN 0.866 nan 8.290 nan 0.000 0.485 101 c N -0.432 117.977 118.600 -0.318 0.000 2.985 101 c HA 0.747 5.316 4.570 -0.002 0.000 0.314 101 c C -1.604 172.499 174.090 0.022 0.000 1.215 101 c CA -1.214 55.025 56.329 -0.150 0.000 1.414 101 c CB 1.605 44.041 42.510 -0.123 0.000 1.842 101 c HN 0.659 nan 8.230 nan 0.000 0.477 102 D N 1.549 121.987 120.400 0.063 0.000 2.391 102 D HA 0.441 5.080 4.640 -0.002 0.000 0.245 102 D C -0.497 175.825 176.300 0.037 0.000 1.069 102 D CA -0.355 53.695 54.000 0.083 0.000 0.831 102 D CB 1.287 42.154 40.800 0.112 0.000 1.204 102 D HN 0.406 nan 8.370 nan 0.000 0.503 103 L N 2.374 123.613 121.223 0.028 0.000 2.410 103 L HA 0.451 4.790 4.340 -0.002 0.000 0.273 103 L C 0.822 177.701 176.870 0.016 0.000 1.152 103 L CA 0.293 55.138 54.840 0.007 0.000 0.855 103 L CB 0.513 42.565 42.059 -0.011 0.000 1.129 103 L HN 0.441 nan 8.230 nan 0.000 0.463 104 G N 1.884 110.699 108.800 0.025 0.000 2.528 104 G HA2 0.241 4.200 3.960 -0.002 0.000 0.289 104 G HA3 0.241 4.200 3.960 -0.002 0.000 0.289 104 G C 0.901 175.817 174.900 0.026 0.000 1.192 104 G CA 0.195 45.309 45.100 0.022 0.000 0.921 104 G HN 0.795 nan 8.290 nan 0.000 0.512 105 S N -0.743 114.967 115.700 0.016 0.000 2.465 105 S HA -0.155 4.314 4.470 -0.002 0.000 0.241 105 S C 1.185 175.799 174.600 0.023 0.000 1.000 105 S CA 1.842 60.051 58.200 0.014 0.000 0.964 105 S CB -0.155 63.049 63.200 0.007 0.000 0.763 105 S HN 0.633 nan 8.310 nan 0.000 0.512 106 D N -1.057 119.360 120.400 0.028 0.000 2.501 106 D HA 0.313 4.952 4.640 -0.002 0.000 0.226 106 D C 1.362 177.687 176.300 0.042 0.000 1.198 106 D CA 0.317 54.333 54.000 0.026 0.000 0.830 106 D CB -0.398 40.411 40.800 0.015 0.000 1.014 106 D HN 0.473 nan 8.370 nan 0.000 0.496 107 G N 0.704 109.555 108.800 0.085 0.000 2.328 107 G HA2 -0.395 3.564 3.960 -0.002 0.000 0.256 107 G HA3 -0.395 3.564 3.960 -0.002 0.000 0.256 107 G C 0.664 175.670 174.900 0.177 0.000 1.014 107 G CA 0.369 45.573 45.100 0.174 0.000 0.620 107 G HN 0.481 nan 8.290 nan 0.000 0.530 108 R N 0.153 120.703 120.500 0.083 0.000 2.738 108 R HA 0.609 4.948 4.340 -0.002 0.000 0.275 108 R C 1.088 177.420 176.300 0.054 0.000 1.121 108 R CA -0.035 56.101 56.100 0.061 0.000 1.207 108 R CB 0.225 30.542 30.300 0.029 0.000 1.141 108 R HN 0.658 nan 8.270 nan 0.000 0.571 109 L N 1.311 122.553 121.223 0.031 0.000 2.380 109 L HA 0.188 4.527 4.340 -0.002 0.000 0.273 109 L C 0.426 177.306 176.870 0.016 0.000 1.138 109 L CA -0.160 54.688 54.840 0.014 0.000 0.832 109 L CB 0.590 42.644 42.059 -0.009 0.000 1.124 109 L HN 0.650 nan 8.230 nan 0.000 0.454 110 L N 3.007 124.242 121.223 0.020 0.000 2.121 110 L HA 0.361 4.700 4.340 -0.002 0.000 0.200 110 L C 0.462 177.350 176.870 0.030 0.000 1.077 110 L CA 0.896 55.750 54.840 0.023 0.000 0.766 110 L CB 0.029 42.102 42.059 0.024 0.000 0.931 110 L HN 0.823 nan 8.230 nan 0.000 0.452 111 R N -0.713 119.815 120.500 0.047 0.000 2.536 111 R HA 0.569 4.907 4.340 -0.002 0.000 0.269 111 R C -0.904 175.456 176.300 0.100 0.000 1.113 111 R CA -0.211 55.930 56.100 0.069 0.000 0.948 111 R CB 1.428 31.777 30.300 0.082 0.000 1.237 111 R HN 0.207 nan 8.270 nan 0.000 0.441 112 G N 2.321 111.151 108.800 0.049 0.000 2.432 112 G HA2 0.661 4.620 3.960 -0.002 0.000 0.331 112 G HA3 0.661 4.620 3.960 -0.002 0.000 0.331 112 G C -1.482 173.441 174.900 0.039 0.000 1.170 112 G CA -0.428 44.640 45.100 -0.053 0.000 0.943 112 G HN 0.512 nan 8.290 nan 0.000 0.483 113 Y N -1.769 118.520 120.300 -0.019 0.000 2.625 113 Y HA 0.830 5.379 4.550 -0.002 0.000 0.338 113 Y C -0.785 175.100 175.900 -0.024 0.000 1.123 113 Y CA -1.589 56.499 58.100 -0.020 0.000 1.046 113 Y CB 1.959 40.406 38.460 -0.022 0.000 1.299 113 Y HN 0.644 nan 8.280 nan 0.000 0.464 114 E N 1.359 121.679 120.200 0.200 0.000 2.397 114 E HA 0.412 4.761 4.350 -0.002 0.000 0.293 114 E C -2.056 174.708 176.600 0.274 0.000 0.930 114 E CA -0.493 55.993 56.400 0.143 0.000 0.793 114 E CB 1.806 31.619 29.700 0.188 0.000 1.259 114 E HN 0.830 nan 8.360 nan 0.000 0.406 115 Q N 1.817 121.730 119.800 0.190 0.000 2.484 115 Q HA 0.529 4.868 4.340 -0.002 0.000 0.285 115 Q C -1.601 174.515 176.000 0.194 0.000 1.097 115 Q CA -0.791 55.184 55.803 0.286 0.000 0.802 115 Q CB 2.418 31.300 28.738 0.241 0.000 1.444 115 Q HN 0.442 nan 8.270 nan 0.000 0.429 116 Y N -0.292 120.254 120.300 0.409 0.000 2.462 116 Y HA 0.755 5.304 4.550 -0.002 0.000 0.346 116 Y C -0.660 175.472 175.900 0.388 0.000 0.976 116 Y CA -0.947 57.401 58.100 0.414 0.000 1.044 116 Y CB 2.307 41.022 38.460 0.426 0.000 1.230 116 Y HN 0.658 nan 8.280 nan 0.000 0.455 117 A N 3.191 126.289 122.820 0.463 0.000 2.335 117 A HA 0.526 4.845 4.320 -0.002 0.000 0.304 117 A C -2.138 175.659 177.584 0.355 0.000 1.118 117 A CA -0.599 51.665 52.037 0.378 0.000 0.757 117 A CB 0.434 19.589 19.000 0.258 0.000 1.188 117 A HN 0.816 nan 8.150 nan 0.000 0.460 118 Y N 2.225 122.621 120.300 0.160 0.000 2.328 118 Y HA 0.344 4.893 4.550 -0.002 0.000 0.337 118 Y C -0.052 175.882 175.900 0.055 0.000 1.008 118 Y CA -0.187 57.943 58.100 0.050 0.000 1.129 118 Y CB 0.819 39.239 38.460 -0.068 0.000 1.185 118 Y HN 0.881 nan 8.280 nan 0.000 0.476 119 D N 4.675 124.882 120.400 -0.322 0.000 2.699 119 D HA -0.202 4.437 4.640 -0.002 0.000 0.239 119 D C 1.093 177.319 176.300 -0.124 0.000 1.136 119 D CA 1.657 55.462 54.000 -0.325 0.000 0.668 119 D CB -1.148 39.335 40.800 -0.528 0.000 1.060 119 D HN 1.160 nan 8.370 nan 0.000 0.429 120 G N -0.204 108.578 108.800 -0.031 0.000 2.328 120 G HA2 -0.391 3.568 3.960 -0.002 0.000 0.256 120 G HA3 -0.391 3.568 3.960 -0.002 0.000 0.256 120 G C 0.332 175.254 174.900 0.038 0.000 1.014 120 G CA 1.176 46.278 45.100 0.003 0.000 0.620 120 G HN 0.721 nan 8.290 nan 0.000 0.530 121 K N 0.977 121.408 120.400 0.051 0.000 2.138 121 K HA 0.612 4.931 4.320 -0.002 0.000 0.263 121 K C -0.753 175.955 176.600 0.180 0.000 0.965 121 K CA -0.921 55.422 56.287 0.092 0.000 0.868 121 K CB 1.594 34.135 32.500 0.068 0.000 1.083 121 K HN -0.035 nan 8.250 nan 0.000 0.443 122 D N 1.226 121.733 120.400 0.179 0.000 2.515 122 D HA -0.105 4.534 4.640 -0.002 0.000 0.232 122 D C -0.221 176.283 176.300 0.341 0.000 1.157 122 D CA 0.562 54.705 54.000 0.238 0.000 0.871 122 D CB 0.326 41.231 40.800 0.175 0.000 1.200 122 D HN 0.648 nan 8.370 nan 0.000 0.466 123 Y N 1.484 121.935 120.300 0.252 0.000 3.059 123 Y HA 0.359 4.908 4.550 -0.002 0.000 0.212 123 Y C -0.437 175.610 175.900 0.246 0.000 0.947 123 Y CA -0.057 58.207 58.100 0.273 0.000 1.571 123 Y CB 0.612 39.268 38.460 0.327 0.000 1.432 123 Y HN 0.340 nan 8.280 nan 0.000 0.450 124 L N 1.471 122.925 121.223 0.385 0.000 2.470 124 L HA 0.776 5.115 4.340 -0.002 0.000 0.268 124 L C -1.840 175.321 176.870 0.485 0.000 0.964 124 L CA -0.616 54.390 54.840 0.277 0.000 0.839 124 L CB 1.604 43.762 42.059 0.164 0.000 1.276 124 L HN 0.281 nan 8.230 nan 0.000 0.403 125 A N 4.316 127.396 122.820 0.432 0.000 2.386 125 A HA 0.622 4.941 4.320 -0.002 0.000 0.311 125 A C -1.337 176.524 177.584 0.462 0.000 1.068 125 A CA -0.611 51.686 52.037 0.433 0.000 0.743 125 A CB 1.807 20.967 19.000 0.266 0.000 1.258 125 A HN 0.625 nan 8.150 nan 0.000 0.429 126 L N 2.341 123.755 121.223 0.320 0.000 2.315 126 L HA 0.275 4.614 4.340 -0.002 0.000 0.283 126 L C 0.206 177.034 176.870 -0.070 0.000 1.089 126 L CA 0.102 54.850 54.840 -0.152 0.000 0.833 126 L CB -0.563 41.276 42.059 -0.368 0.000 1.170 126 L HN 0.771 nan 8.230 nan 0.000 0.442 127 N N 3.300 121.933 118.700 -0.112 0.000 2.307 127 N HA -0.031 4.708 4.740 -0.002 0.000 0.230 127 N C 0.590 176.068 175.510 -0.053 0.000 1.297 127 N CA 0.255 53.277 53.050 -0.047 0.000 0.884 127 N CB 0.387 38.846 38.487 -0.047 0.000 1.115 127 N HN 0.668 nan 8.380 nan 0.000 0.436 128 E N 0.227 120.420 120.200 -0.012 0.000 2.274 128 E HA -0.172 4.177 4.350 -0.002 0.000 0.194 128 E C 0.759 177.347 176.600 -0.019 0.000 0.996 128 E CA 0.715 57.117 56.400 0.002 0.000 0.840 128 E CB -0.067 29.644 29.700 0.019 0.000 0.772 128 E HN 0.636 nan 8.360 nan 0.000 0.491 129 D N 1.068 121.447 120.400 -0.034 0.000 2.351 129 D HA -0.197 4.442 4.640 -0.002 0.000 0.216 129 D C 0.995 177.258 176.300 -0.062 0.000 0.968 129 D CA 0.430 54.406 54.000 -0.040 0.000 0.899 129 D CB -0.362 40.415 40.800 -0.038 0.000 0.907 129 D HN 0.188 nan 8.370 nan 0.000 0.514 130 L N -1.341 119.824 121.223 -0.096 0.000 3.843 130 L HA -0.272 4.066 4.340 -0.002 0.000 0.411 130 L C 0.909 177.686 176.870 -0.156 0.000 1.205 130 L CA 0.462 55.222 54.840 -0.132 0.000 0.945 130 L CB -1.391 40.624 42.059 -0.072 0.000 1.929 130 L HN 0.236 nan 8.230 nan 0.000 0.934 131 R N -1.627 118.764 120.500 -0.180 0.000 2.526 131 R HA 0.259 4.598 4.340 -0.002 0.000 0.346 131 R C 0.266 176.457 176.300 -0.182 0.000 0.926 131 R CA 0.521 56.537 56.100 -0.141 0.000 1.147 131 R CB 1.470 31.730 30.300 -0.066 0.000 1.629 131 R HN 0.204 nan 8.270 nan 0.000 0.516 132 S N -0.393 115.134 115.700 -0.289 0.000 2.556 132 S HA 0.548 5.017 4.470 -0.002 0.000 0.271 132 S C -1.804 172.583 174.600 -0.355 0.000 1.135 132 S CA -0.718 57.352 58.200 -0.216 0.000 0.858 132 S CB 0.934 64.095 63.200 -0.066 0.000 1.114 132 S HN 0.200 nan 8.310 nan 0.000 0.468 133 W N 1.252 122.580 121.300 0.047 0.000 2.576 133 W HA 0.662 5.321 4.660 -0.002 0.000 0.360 133 W C -0.068 176.474 176.519 0.038 0.000 1.109 133 W CA -0.464 56.914 57.345 0.055 0.000 1.237 133 W CB 1.413 30.904 29.460 0.051 0.000 1.369 133 W HN 0.683 nan 8.180 nan 0.000 0.609 134 T N -0.790 113.945 114.554 0.301 0.000 3.011 134 T HA 0.749 5.098 4.350 -0.002 0.000 0.303 134 T C -0.960 173.823 174.700 0.138 0.000 0.997 134 T CA -0.875 61.327 62.100 0.169 0.000 1.007 134 T CB 1.193 70.130 68.868 0.114 0.000 1.017 134 T HN 0.667 nan 8.240 nan 0.000 0.443 135 A N 2.067 124.919 122.820 0.053 0.000 2.304 135 A HA 0.848 5.167 4.320 -0.002 0.000 0.323 135 A C 1.376 178.935 177.584 -0.042 0.000 1.195 135 A CA -0.495 51.512 52.037 -0.050 0.000 0.826 135 A CB 0.747 19.663 19.000 -0.139 0.000 1.184 135 A HN 1.366 nan 8.150 nan 0.000 0.496 136 A N 1.999 124.793 122.820 -0.043 0.000 2.070 136 A HA 0.232 4.551 4.320 -0.002 0.000 0.220 136 A C 0.719 178.315 177.584 0.019 0.000 1.159 136 A CA 1.914 53.963 52.037 0.020 0.000 0.656 136 A CB -0.454 18.592 19.000 0.077 0.000 0.800 136 A HN 1.000 nan 8.150 nan 0.000 0.453 137 D N -5.622 114.765 120.400 -0.023 0.000 2.692 137 D HA 0.221 4.859 4.640 -0.002 0.000 0.303 137 D C 0.417 176.683 176.300 -0.056 0.000 1.278 137 D CA 0.198 54.206 54.000 0.012 0.000 0.852 137 D CB -0.216 40.659 40.800 0.125 0.000 1.375 137 D HN -0.182 nan 8.370 nan 0.000 0.453 138 T N -0.321 114.208 114.554 -0.041 0.000 2.759 138 T HA -0.050 4.299 4.350 -0.002 0.000 0.269 138 T C 1.822 176.400 174.700 -0.204 0.000 1.042 138 T CA 2.312 64.349 62.100 -0.105 0.000 1.140 138 T CB -0.529 68.291 68.868 -0.080 0.000 0.864 138 T HN 0.593 nan 8.240 nan 0.000 0.455 139 A N 1.705 124.397 122.820 -0.213 0.000 1.845 139 A HA 0.145 4.464 4.320 -0.002 0.000 0.215 139 A C 2.720 180.148 177.584 -0.258 0.000 1.195 139 A CA 1.897 53.724 52.037 -0.351 0.000 0.616 139 A CB -1.322 17.314 19.000 -0.608 0.000 0.832 139 A HN 0.509 nan 8.150 nan 0.000 0.443 140 A N -0.902 121.712 122.820 -0.342 0.000 1.986 140 A HA -0.278 4.041 4.320 -0.002 0.000 0.220 140 A C 2.162 179.509 177.584 -0.395 0.000 1.171 140 A CA 2.022 53.579 52.037 -0.801 0.000 0.640 140 A CB -0.634 17.630 19.000 -1.226 0.000 0.811 140 A HN 0.695 nan 8.150 nan 0.000 0.451 141 Q N -0.712 118.914 119.800 -0.289 0.000 2.226 141 Q HA -0.131 4.208 4.340 -0.002 0.000 0.204 141 Q C 1.714 177.581 176.000 -0.221 0.000 0.975 141 Q CA 1.452 57.129 55.803 -0.209 0.000 0.866 141 Q CB -0.266 28.378 28.738 -0.157 0.000 0.915 141 Q HN 0.719 nan 8.270 nan 0.000 0.440 142 I N -0.169 120.221 120.570 -0.300 0.000 2.252 142 I HA -0.250 3.919 4.170 -0.002 0.000 0.245 142 I C 2.263 178.247 176.117 -0.221 0.000 1.102 142 I CA 1.058 62.163 61.300 -0.325 0.000 1.385 142 I CB -0.107 37.514 38.000 -0.632 0.000 1.064 142 I HN 0.089 nan 8.210 nan 0.000 0.414 143 S N 0.435 116.034 115.700 -0.167 0.000 2.368 143 S HA -0.245 4.224 4.470 -0.002 0.000 0.225 143 S C 2.005 176.429 174.600 -0.293 0.000 1.030 143 S CA 1.327 59.437 58.200 -0.150 0.000 0.999 143 S CB -0.365 62.808 63.200 -0.045 0.000 0.844 143 S HN 0.381 nan 8.310 nan 0.000 0.459 144 K N 1.090 121.309 120.400 -0.302 0.000 2.113 144 K HA -0.149 4.170 4.320 -0.002 0.000 0.208 144 K C 2.034 178.497 176.600 -0.228 0.000 1.047 144 K CA 1.054 57.146 56.287 -0.326 0.000 0.928 144 K CB -0.002 32.406 32.500 -0.153 0.000 0.716 144 K HN 0.104 nan 8.250 nan 0.000 0.446 145 R N 0.594 120.995 120.500 -0.166 0.000 2.153 145 R HA 0.006 4.345 4.340 -0.002 0.000 0.218 145 R C 2.038 178.276 176.300 -0.104 0.000 1.072 145 R CA 0.832 56.869 56.100 -0.106 0.000 0.990 145 R CB -0.081 30.160 30.300 -0.098 0.000 0.889 145 R HN 0.286 nan 8.270 nan 0.000 0.452 146 K N 0.061 120.376 120.400 -0.142 0.000 2.025 146 K HA -0.055 4.263 4.320 -0.002 0.000 0.207 146 K C 2.188 178.710 176.600 -0.129 0.000 1.049 146 K CA 1.482 57.694 56.287 -0.125 0.000 0.933 146 K CB -0.104 32.316 32.500 -0.133 0.000 0.714 146 K HN 0.119 nan 8.250 nan 0.000 0.438 147 C N 1.315 120.478 119.300 -0.228 0.000 2.435 147 C HA -0.042 4.417 4.460 -0.002 0.000 0.279 147 C C 2.372 177.386 174.990 0.041 0.000 1.321 147 C CA 0.515 59.425 59.018 -0.179 0.000 1.752 147 C CB -0.725 26.647 27.740 -0.613 0.000 1.959 147 C HN 0.487 nan 8.230 nan 0.000 0.500 148 E N 1.237 121.452 120.200 0.025 0.000 2.047 148 E HA -0.128 4.221 4.350 -0.002 0.000 0.191 148 E C 2.446 179.081 176.600 0.058 0.000 0.987 148 E CA 1.266 57.728 56.400 0.103 0.000 0.799 148 E CB -0.269 29.478 29.700 0.080 0.000 0.752 148 E HN 0.636 nan 8.360 nan 0.000 0.449 149 A N 1.163 123.990 122.820 0.012 0.000 1.940 149 A HA -0.136 4.183 4.320 -0.002 0.000 0.219 149 A C 2.205 179.798 177.584 0.015 0.000 1.176 149 A CA 1.804 53.844 52.037 0.005 0.000 0.631 149 A CB -0.420 18.569 19.000 -0.018 0.000 0.814 149 A HN 0.283 nan 8.150 nan 0.000 0.446 150 A N -0.958 121.873 122.820 0.018 0.000 2.275 150 A HA 0.248 4.566 4.320 -0.002 0.000 0.212 150 A C 0.617 178.234 177.584 0.055 0.000 1.201 150 A CA 0.475 52.526 52.037 0.023 0.000 0.843 150 A CB -0.342 18.660 19.000 0.002 0.000 0.873 150 A HN 0.588 nan 8.150 nan 0.000 0.492 151 N N -0.992 117.758 118.700 0.083 0.000 2.735 151 N HA -0.158 4.581 4.740 -0.002 0.000 0.248 151 N C 0.762 176.355 175.510 0.139 0.000 1.083 151 N CA 0.925 54.038 53.050 0.105 0.000 0.703 151 N CB -2.008 36.520 38.487 0.069 0.000 1.005 151 N HN 0.287 nan 8.380 nan 0.000 0.550 152 V N 0.035 120.068 119.914 0.199 0.000 2.427 152 V HA -0.206 3.913 4.120 -0.002 0.000 0.248 152 V C 2.596 178.866 176.094 0.293 0.000 1.051 152 V CA 2.083 64.524 62.300 0.236 0.000 1.048 152 V CB -0.585 31.381 31.823 0.238 0.000 0.666 152 V HN 0.631 nan 8.190 nan 0.000 0.456 153 A N -0.008 123.017 122.820 0.342 0.000 1.894 153 A HA -0.414 3.905 4.320 -0.002 0.000 0.220 153 A C 2.222 179.852 177.584 0.077 0.000 1.237 153 A CA 2.742 54.849 52.037 0.118 0.000 0.660 153 A CB -0.785 18.210 19.000 -0.008 0.000 0.835 153 A HN 0.646 nan 8.150 nan 0.000 0.461 154 E N -0.684 119.565 120.200 0.083 0.000 2.049 154 E HA -0.316 4.033 4.350 -0.002 0.000 0.198 154 E C 2.219 178.868 176.600 0.081 0.000 1.007 154 E CA 1.862 58.300 56.400 0.064 0.000 0.809 154 E CB -0.207 29.529 29.700 0.059 0.000 0.749 154 E HN 0.809 nan 8.360 nan 0.000 0.450 155 Q N -0.426 119.433 119.800 0.099 0.000 2.226 155 Q HA -0.111 4.228 4.340 -0.002 0.000 0.204 155 Q C 2.242 178.327 176.000 0.141 0.000 0.975 155 Q CA 0.964 56.830 55.803 0.106 0.000 0.866 155 Q CB 0.011 28.803 28.738 0.090 0.000 0.915 155 Q HN 0.167 nan 8.270 nan 0.000 0.440 156 R N 0.552 121.145 120.500 0.155 0.000 2.062 156 R HA -0.045 4.294 4.340 -0.002 0.000 0.229 156 R C 2.180 178.580 176.300 0.166 0.000 1.128 156 R CA 0.972 57.185 56.100 0.190 0.000 0.960 156 R CB -0.513 29.904 30.300 0.196 0.000 0.855 156 R HN 0.249 nan 8.270 nan 0.000 0.432 157 R N 0.958 121.510 120.500 0.085 0.000 2.096 157 R HA -0.143 4.196 4.340 -0.002 0.000 0.240 157 R C 2.213 178.554 176.300 0.068 0.000 1.139 157 R CA 1.801 57.929 56.100 0.048 0.000 0.952 157 R CB -0.317 29.992 30.300 0.016 0.000 0.854 157 R HN 0.231 nan 8.270 nan 0.000 0.436 158 A N 0.070 122.944 122.820 0.091 0.000 1.908 158 A HA -0.253 4.066 4.320 -0.002 0.000 0.218 158 A C 2.031 179.692 177.584 0.128 0.000 1.181 158 A CA 1.614 53.708 52.037 0.094 0.000 0.627 158 A CB -0.933 18.125 19.000 0.098 0.000 0.818 158 A HN 0.687 nan 8.150 nan 0.000 0.445 159 Y N -0.203 120.125 120.300 0.046 0.000 2.089 159 Y HA -0.189 4.360 4.550 -0.002 0.000 0.282 159 Y C 2.021 177.948 175.900 0.044 0.000 1.139 159 Y CA 1.806 59.937 58.100 0.052 0.000 1.123 159 Y CB -0.275 38.221 38.460 0.059 0.000 0.980 159 Y HN 0.210 nan 8.280 nan 0.000 0.493 160 L N 1.038 122.219 121.223 -0.071 0.000 1.994 160 L HA -0.217 4.122 4.340 -0.002 0.000 0.208 160 L C 2.318 179.103 176.870 -0.142 0.000 1.071 160 L CA 2.028 56.751 54.840 -0.195 0.000 0.745 160 L CB -1.032 40.992 42.059 -0.059 0.000 0.892 160 L HN 0.346 nan 8.230 nan 0.000 0.431 161 E N -1.513 118.653 120.200 -0.056 0.000 2.208 161 E HA -0.048 4.301 4.350 -0.002 0.000 0.193 161 E C 1.861 178.448 176.600 -0.021 0.000 0.988 161 E CA 0.799 57.181 56.400 -0.030 0.000 0.828 161 E CB -0.055 29.641 29.700 -0.007 0.000 0.763 161 E HN 0.591 nan 8.360 nan 0.000 0.478 162 G N 0.318 109.105 108.800 -0.020 0.000 2.621 162 G HA2 -0.080 3.879 3.960 -0.002 0.000 0.209 162 G HA3 -0.080 3.879 3.960 -0.002 0.000 0.209 162 G C 1.501 176.408 174.900 0.011 0.000 1.379 162 G CA 0.293 45.398 45.100 0.008 0.000 0.766 162 G HN 0.041 nan 8.290 nan 0.000 0.599 163 T N 0.762 115.327 114.554 0.019 0.000 2.684 163 T HA -0.232 4.117 4.350 -0.002 0.000 0.267 163 T C 2.400 177.122 174.700 0.038 0.000 1.036 163 T CA 1.755 63.915 62.100 0.099 0.000 1.148 163 T CB -0.582 68.418 68.868 0.220 0.000 0.863 163 T HN 0.439 nan 8.240 nan 0.000 0.436 164 c N 0.841 119.249 118.600 -0.320 0.000 2.473 164 c HA 0.013 4.582 4.570 -0.002 0.000 0.279 164 c C 2.711 176.787 174.090 -0.023 0.000 1.250 164 c CA 0.685 56.852 56.329 -0.270 0.000 1.713 164 c CB -1.342 40.847 42.510 -0.535 0.000 2.066 164 c HN 0.356 nan 8.230 nan 0.000 0.474 165 V N 1.388 121.273 119.914 -0.047 0.000 2.324 165 V HA -0.241 3.878 4.120 -0.002 0.000 0.250 165 V C 2.656 178.824 176.094 0.124 0.000 1.060 165 V CA 2.803 65.113 62.300 0.017 0.000 1.042 165 V CB -0.852 30.993 31.823 0.036 0.000 0.650 165 V HN 0.751 nan 8.190 nan 0.000 0.450 166 E N -1.650 118.611 120.200 0.102 0.000 2.118 166 E HA -0.271 4.078 4.350 -0.002 0.000 0.195 166 E C 1.929 178.477 176.600 -0.086 0.000 0.992 166 E CA 2.047 58.469 56.400 0.038 0.000 0.804 166 E CB -0.206 29.495 29.700 0.001 0.000 0.741 166 E HN 0.825 nan 8.360 nan 0.000 0.458 167 W N 0.653 121.869 121.300 -0.139 0.000 2.576 167 W HA 0.092 4.751 4.660 -0.002 0.000 0.275 167 W C 2.183 178.406 176.519 -0.492 0.000 1.241 167 W CA 0.020 57.148 57.345 -0.361 0.000 1.328 167 W CB -0.297 28.984 29.460 -0.298 0.000 1.092 167 W HN 0.078 nan 8.180 nan 0.000 0.586 168 L N -0.090 121.123 121.223 -0.016 0.000 1.971 168 L HA -0.346 3.993 4.340 -0.002 0.000 0.215 168 L C 2.323 179.090 176.870 -0.172 0.000 1.072 168 L CA 2.126 56.934 54.840 -0.052 0.000 0.758 168 L CB -0.755 41.231 42.059 -0.122 0.000 0.889 168 L HN 0.072 nan 8.230 nan 0.000 0.433 169 H N -1.259 117.740 119.070 -0.118 0.000 2.289 169 H HA -0.274 4.281 4.556 -0.002 0.000 0.296 169 H C 2.271 177.471 175.328 -0.213 0.000 1.091 169 H CA 2.144 58.105 56.048 -0.145 0.000 1.274 169 H CB -0.128 29.554 29.762 -0.134 0.000 1.364 169 H HN 0.204 nan 8.280 nan 0.000 0.490 170 R N 0.344 120.735 120.500 -0.181 0.000 2.112 170 R HA -0.230 4.109 4.340 -0.002 0.000 0.242 170 R C 1.683 177.852 176.300 -0.218 0.000 1.137 170 R CA 1.870 57.781 56.100 -0.315 0.000 0.944 170 R CB -0.853 29.065 30.300 -0.636 0.000 0.857 170 R HN 0.343 nan 8.270 nan 0.000 0.435 171 Y N 0.370 120.578 120.300 -0.154 0.000 2.224 171 Y HA -0.086 4.463 4.550 -0.002 0.000 0.289 171 Y C 2.166 177.693 175.900 -0.621 0.000 1.146 171 Y CA 1.025 58.920 58.100 -0.342 0.000 1.182 171 Y CB -0.604 37.642 38.460 -0.356 0.000 0.983 171 Y HN 0.046 nan 8.280 nan 0.000 0.524 172 L N -0.377 120.663 121.223 -0.306 0.000 2.017 172 L HA -0.214 4.125 4.340 -0.002 0.000 0.208 172 L C 2.560 179.249 176.870 -0.301 0.000 1.073 172 L CA 1.893 56.509 54.840 -0.373 0.000 0.745 172 L CB -0.443 41.450 42.059 -0.278 0.000 0.894 172 L HN 0.136 nan 8.230 nan 0.000 0.432 173 E N 0.560 120.644 120.200 -0.192 0.000 2.072 173 E HA -0.189 4.159 4.350 -0.002 0.000 0.191 173 E C 1.812 178.325 176.600 -0.146 0.000 0.985 173 E CA 1.417 57.733 56.400 -0.139 0.000 0.801 173 E CB -0.143 29.498 29.700 -0.098 0.000 0.750 173 E HN 0.302 nan 8.360 nan 0.000 0.452 174 N N -0.383 118.229 118.700 -0.147 0.000 2.494 174 N HA 0.022 4.761 4.740 -0.002 0.000 0.182 174 N C 0.737 176.185 175.510 -0.103 0.000 1.076 174 N CA 1.154 54.161 53.050 -0.071 0.000 0.908 174 N CB 0.361 38.862 38.487 0.023 0.000 0.967 174 N HN 0.258 nan 8.380 nan 0.000 0.449 175 G N 0.076 108.648 108.800 -0.380 0.000 4.144 175 G HA2 0.043 4.002 3.960 -0.002 0.000 0.297 175 G HA3 0.043 4.002 3.960 -0.002 0.000 0.297 175 G C 1.132 175.753 174.900 -0.464 0.000 1.090 175 G CA -0.348 44.374 45.100 -0.630 0.000 0.870 175 G HN 0.116 nan 8.290 nan 0.000 0.532 176 K N 0.969 121.209 120.400 -0.266 0.000 2.034 176 K HA -0.199 4.120 4.320 -0.002 0.000 0.214 176 K C 1.947 178.465 176.600 -0.137 0.000 1.051 176 K CA 1.926 58.105 56.287 -0.180 0.000 0.931 176 K CB -0.113 32.324 32.500 -0.105 0.000 0.715 176 K HN 0.381 nan 8.250 nan 0.000 0.446 177 E N -0.298 119.843 120.200 -0.098 0.000 2.171 177 E HA -0.234 4.115 4.350 -0.002 0.000 0.197 177 E C 1.999 178.554 176.600 -0.076 0.000 0.997 177 E CA 1.853 58.219 56.400 -0.056 0.000 0.810 177 E CB -0.078 29.610 29.700 -0.020 0.000 0.738 177 E HN 0.496 nan 8.360 nan 0.000 0.467 178 M N -0.798 118.724 119.600 -0.129 0.000 2.800 178 M HA 0.009 4.488 4.480 -0.002 0.000 0.257 178 M C 1.671 177.795 176.300 -0.295 0.000 1.309 178 M CA 0.130 55.334 55.300 -0.160 0.000 1.202 178 M CB 0.418 32.997 32.600 -0.034 0.000 1.273 178 M HN 0.014 nan 8.290 nan 0.000 0.528 179 L N 0.195 121.225 121.223 -0.321 0.000 2.179 179 L HA 0.004 4.343 4.340 -0.002 0.000 0.208 179 L C 2.044 178.850 176.870 -0.106 0.000 1.096 179 L CA 1.737 56.410 54.840 -0.277 0.000 0.779 179 L CB -1.269 40.553 42.059 -0.395 0.000 0.922 179 L HN 0.413 nan 8.230 nan 0.000 0.443 180 Q N -0.893 118.842 119.800 -0.109 0.000 2.324 180 Q HA 0.037 4.376 4.340 -0.002 0.000 0.207 180 Q C 1.006 177.055 176.000 0.080 0.000 0.928 180 Q CA -0.036 55.781 55.803 0.023 0.000 0.890 180 Q CB 0.653 29.383 28.738 -0.013 0.000 1.001 180 Q HN 0.232 nan 8.270 nan 0.000 0.517 181 R N 1.426 121.943 120.500 0.029 0.000 2.296 181 R HA 0.326 4.665 4.340 -0.002 0.000 0.323 181 R C -1.190 175.172 176.300 0.103 0.000 1.067 181 R CA -0.060 56.076 56.100 0.060 0.000 0.946 181 R CB 0.591 30.907 30.300 0.028 0.000 0.991 181 R HN -0.002 nan 8.270 nan 0.000 0.448 182 A N 4.166 127.086 122.820 0.167 0.000 2.328 182 A HA 0.116 4.435 4.320 -0.002 0.000 0.284 182 A C -0.562 177.166 177.584 0.240 0.000 1.160 182 A CA -0.620 51.561 52.037 0.240 0.000 0.818 182 A CB 0.724 19.891 19.000 0.278 0.000 1.087 182 A HN 0.842 nan 8.150 nan 0.000 0.504 183 D N 3.977 124.531 120.400 0.258 0.000 2.359 183 D HA 0.444 5.083 4.640 -0.002 0.000 0.230 183 D C -2.181 174.406 176.300 0.479 0.000 1.118 183 D CA -1.520 52.646 54.000 0.276 0.000 0.844 183 D CB 1.135 42.056 40.800 0.201 0.000 1.059 183 D HN 0.272 nan 8.370 nan 0.000 0.493 184 P HA 0.208 nan 4.420 nan 0.000 0.273 184 P C -2.625 174.895 177.300 0.367 0.000 1.250 184 P CA -1.533 61.836 63.100 0.449 0.000 0.793 184 P CB 0.005 31.835 31.700 0.216 0.000 1.011 185 P HA 0.217 nan 4.420 nan 0.000 0.280 185 P C -0.621 176.762 177.300 0.139 0.000 1.244 185 P CA -0.198 63.018 63.100 0.193 0.000 0.784 185 P CB 0.568 32.298 31.700 0.050 0.000 0.913 186 K N 1.580 122.089 120.400 0.182 0.000 2.150 186 K HA 0.249 4.568 4.320 -0.002 0.000 0.261 186 K C 0.533 177.252 176.600 0.199 0.000 1.127 186 K CA -0.118 56.269 56.287 0.167 0.000 0.989 186 K CB -0.038 32.562 32.500 0.166 0.000 1.475 186 K HN 0.345 nan 8.250 nan 0.000 0.391 187 T N 2.276 116.923 114.554 0.155 0.000 2.907 187 T HA 0.333 4.682 4.350 -0.002 0.000 0.284 187 T C -0.887 173.948 174.700 0.225 0.000 1.004 187 T CA -0.525 61.661 62.100 0.143 0.000 1.063 187 T CB 0.415 69.321 68.868 0.064 0.000 0.992 187 T HN 0.782 nan 8.240 nan 0.000 0.483 188 H N -0.270 118.902 119.070 0.170 0.000 3.003 188 H HA 0.698 5.253 4.556 -0.002 0.000 0.327 188 H C -1.568 173.913 175.328 0.256 0.000 1.353 188 H CA -1.081 55.059 56.048 0.153 0.000 1.142 188 H CB 0.840 30.649 29.762 0.077 0.000 1.864 188 H HN 0.504 nan 8.280 nan 0.000 0.529 189 V N 1.279 121.401 119.914 0.346 0.000 2.715 189 V HA 0.767 4.886 4.120 -0.002 0.000 0.310 189 V C -0.722 175.621 176.094 0.415 0.000 1.054 189 V CA -0.002 62.512 62.300 0.357 0.000 0.928 189 V CB 1.867 33.858 31.823 0.280 0.000 1.007 189 V HN 1.142 nan 8.190 nan 0.000 0.437 190 T N 3.638 118.381 114.554 0.316 0.000 2.940 190 T HA 0.443 4.792 4.350 -0.002 0.000 0.288 190 T C 0.101 174.634 174.700 -0.277 0.000 1.045 190 T CA -0.150 62.011 62.100 0.102 0.000 1.018 190 T CB 1.679 70.599 68.868 0.085 0.000 1.151 190 T HN 0.884 nan 8.240 nan 0.000 0.529 191 H N 0.404 119.077 119.070 -0.662 0.000 2.428 191 H HA 0.150 4.706 4.556 -0.001 0.000 0.323 191 H C -0.053 174.880 175.328 -0.659 0.000 1.091 191 H CA 1.716 57.303 56.048 -0.767 0.000 1.501 191 H CB -0.104 29.336 29.762 -0.538 0.000 1.508 191 H HN 0.747 nan 8.280 nan 0.000 0.608 192 H N -1.488 117.425 119.070 -0.262 0.000 3.398 192 H HA -0.071 4.484 4.556 -0.001 0.000 0.352 192 H C -2.398 172.678 175.328 -0.421 0.000 1.083 192 H CA 0.239 56.133 56.048 -0.257 0.000 1.109 192 H CB -2.158 27.516 29.762 -0.147 0.000 1.546 192 H HN 0.477 nan 8.280 nan 0.000 0.385 193 P HA 0.222 nan 4.420 nan 0.000 0.241 193 P C 1.133 178.384 177.300 -0.080 0.000 1.780 193 P CA -0.455 62.504 63.100 -0.234 0.000 1.111 193 P CB 0.486 32.129 31.700 -0.094 0.000 1.852 194 V N 1.426 121.313 119.914 -0.045 0.000 2.594 194 V HA -0.102 4.017 4.120 -0.002 0.000 0.253 194 V C 0.927 177.075 176.094 0.091 0.000 1.069 194 V CA 1.797 64.116 62.300 0.032 0.000 1.082 194 V CB -0.852 31.009 31.823 0.064 0.000 0.680 194 V HN 0.337 nan 8.190 nan 0.000 0.469 202 R N 1.763 122.237 120.500 -0.043 0.000 2.561 202 R HA 0.673 5.012 4.340 -0.002 0.000 0.297 202 R C -1.437 174.811 176.300 -0.086 0.000 0.969 202 R CA -0.364 55.635 56.100 -0.167 0.000 0.879 202 R CB 1.940 32.047 30.300 -0.322 0.000 1.178 202 R HN 0.689 nan 8.270 nan 0.000 0.445 203 c N 5.287 123.779 118.600 -0.181 0.000 2.369 203 c HA 0.538 5.107 4.570 -0.002 0.000 0.358 203 c C -1.179 172.812 174.090 -0.164 0.000 1.274 203 c CA -0.363 55.941 56.329 -0.042 0.000 1.935 203 c CB -0.235 42.272 42.510 -0.005 0.000 2.431 203 c HN 0.828 nan 8.230 nan 0.000 0.545 204 W N 3.795 125.028 121.300 -0.111 0.000 2.538 204 W HA 0.584 5.243 4.660 -0.002 0.000 0.322 204 W C -0.206 176.273 176.519 -0.067 0.000 1.028 204 W CA -0.439 56.839 57.345 -0.111 0.000 1.228 204 W CB 1.176 30.401 29.460 -0.392 0.000 1.356 204 W HN 0.834 nan 8.180 nan 0.000 0.452 205 A N 5.175 128.139 122.820 0.240 0.000 2.399 205 A HA 0.796 5.115 4.320 -0.002 0.000 0.327 205 A C -1.183 176.575 177.584 0.290 0.000 1.367 205 A CA -0.539 51.627 52.037 0.214 0.000 0.842 205 A CB 0.008 19.119 19.000 0.185 0.000 1.142 205 A HN 0.661 nan 8.150 nan 0.000 0.495 206 L N 1.560 122.954 121.223 0.285 0.000 2.322 206 L HA 0.766 5.105 4.340 -0.002 0.000 0.281 206 L C 0.877 177.922 176.870 0.291 0.000 1.014 206 L CA -0.435 54.587 54.840 0.303 0.000 0.815 206 L CB 1.817 44.051 42.059 0.292 0.000 1.247 206 L HN 1.029 nan 8.230 nan 0.000 0.421 207 G N 2.507 111.485 108.800 0.297 0.000 2.623 207 G HA2 -0.252 3.707 3.960 -0.002 0.000 0.281 207 G HA3 -0.252 3.707 3.960 -0.002 0.000 0.281 207 G C -0.992 174.128 174.900 0.367 0.000 1.087 207 G CA -0.360 44.897 45.100 0.261 0.000 1.244 207 G HN 0.527 nan 8.290 nan 0.000 0.544 208 F N 2.483 122.565 119.950 0.221 0.000 2.573 208 F HA 0.698 5.224 4.527 -0.002 0.000 0.316 208 F C -1.062 174.943 175.800 0.341 0.000 1.148 208 F CA -2.393 55.769 58.000 0.269 0.000 0.940 208 F CB 1.381 40.552 39.000 0.284 0.000 1.214 208 F HN 0.371 nan 8.300 nan 0.000 0.448 209 Y N 8.350 128.388 120.300 -0.437 0.000 2.393 209 Y HA 0.719 5.268 4.550 -0.002 0.000 0.341 209 Y C -2.645 172.767 175.900 -0.814 0.000 0.988 209 Y CA -2.439 55.385 58.100 -0.460 0.000 1.078 209 Y CB 1.909 40.293 38.460 -0.126 0.000 1.203 209 Y HN 0.485 nan 8.280 nan 0.000 0.453 210 P HA 0.292 nan 4.420 nan 0.000 0.337 210 P C -0.648 176.174 177.300 -0.797 0.000 1.340 210 P CA 0.313 62.742 63.100 -1.118 0.000 0.764 210 P CB 0.686 31.912 31.700 -0.791 0.000 1.718 211 A N -1.887 120.569 122.820 -0.607 0.000 2.390 211 A HA 0.060 4.379 4.320 -0.002 0.000 0.232 211 A C 0.787 178.222 177.584 -0.249 0.000 1.233 211 A CA 0.130 51.827 52.037 -0.566 0.000 0.907 211 A CB -0.715 17.612 19.000 -1.121 0.000 0.967 211 A HN 0.406 nan 8.150 nan 0.000 0.512 212 E N 2.095 122.195 120.200 -0.166 0.000 2.238 212 E HA 0.269 4.618 4.350 -0.002 0.000 0.264 212 E C -0.684 175.917 176.600 0.001 0.000 1.136 212 E CA 0.272 56.630 56.400 -0.071 0.000 0.929 212 E CB -0.167 29.498 29.700 -0.059 0.000 1.010 212 E HN 0.616 nan 8.360 nan 0.000 0.440 213 I N 1.724 122.275 120.570 -0.032 0.000 2.994 213 I HA 0.518 4.687 4.170 -0.002 0.000 0.306 213 I C -0.935 175.194 176.117 0.021 0.000 1.195 213 I CA -1.125 60.162 61.300 -0.021 0.000 1.001 213 I CB 1.852 39.836 38.000 -0.026 0.000 1.244 213 I HN 0.193 nan 8.210 nan 0.000 0.437 223 D N 0.954 121.393 120.400 0.066 0.000 2.304 223 D HA 0.164 4.803 4.640 -0.002 0.000 0.250 223 D C -0.669 175.649 176.300 0.030 0.000 1.107 223 D CA 0.083 54.116 54.000 0.056 0.000 0.885 223 D CB 0.804 41.636 40.800 0.053 0.000 1.192 223 D HN 0.332 nan 8.370 nan 0.000 0.436 224 Q N 1.170 120.977 119.800 0.011 0.000 2.292 224 Q HA 0.338 4.677 4.340 -0.002 0.000 0.270 224 Q C -1.265 174.712 176.000 -0.039 0.000 1.024 224 Q CA -0.890 54.906 55.803 -0.012 0.000 0.768 224 Q CB 1.295 30.024 28.738 -0.014 0.000 1.250 224 Q HN 0.325 nan 8.270 nan 0.000 0.447 225 T N 0.590 115.124 114.554 -0.034 0.000 3.077 225 T HA 0.332 4.681 4.350 -0.002 0.000 0.359 225 T C 0.229 174.906 174.700 -0.038 0.000 1.108 225 T CA -0.521 61.553 62.100 -0.043 0.000 1.170 225 T CB 0.731 69.577 68.868 -0.037 0.000 1.045 225 T HN 0.649 nan 8.240 nan 0.000 0.505 226 Q N 1.102 120.875 119.800 -0.045 0.000 2.089 226 Q HA 0.225 4.564 4.340 -0.002 0.000 0.227 226 Q C -0.509 175.464 176.000 -0.045 0.000 0.774 226 Q CA 0.186 55.966 55.803 -0.039 0.000 0.960 226 Q CB 0.374 29.092 28.738 -0.033 0.000 1.179 226 Q HN 0.549 nan 8.270 nan 0.000 0.460 227 D N 0.100 120.465 120.400 -0.057 0.000 2.318 227 D HA 0.143 4.782 4.640 -0.002 0.000 0.294 227 D C -0.158 176.110 176.300 -0.055 0.000 1.091 227 D CA 0.192 54.157 54.000 -0.058 0.000 0.883 227 D CB 1.243 41.999 40.800 -0.073 0.000 1.545 227 D HN -0.018 nan 8.370 nan 0.000 0.513 228 V N 2.952 122.828 119.914 -0.064 0.000 2.613 228 V HA -0.111 4.008 4.120 -0.002 0.000 0.289 228 V C 0.594 176.674 176.094 -0.024 0.000 0.985 228 V CA 0.624 62.893 62.300 -0.052 0.000 1.181 228 V CB -0.395 31.392 31.823 -0.059 0.000 0.883 228 V HN 0.117 nan 8.190 nan 0.000 0.465 229 E N 4.584 124.787 120.200 0.005 0.000 2.265 229 E HA 0.178 4.527 4.350 -0.002 0.000 0.272 229 E C -0.450 176.176 176.600 0.043 0.000 1.067 229 E CA -0.277 56.142 56.400 0.032 0.000 0.900 229 E CB 0.869 30.619 29.700 0.083 0.000 1.017 229 E HN 0.432 nan 8.360 nan 0.000 0.431 230 L N 6.215 127.410 121.223 -0.046 0.000 2.318 230 L HA 0.312 4.651 4.340 -0.002 0.000 0.277 230 L C -0.389 176.342 176.870 -0.232 0.000 1.008 230 L CA -0.397 54.374 54.840 -0.116 0.000 0.846 230 L CB 1.446 43.454 42.059 -0.085 0.000 1.220 230 L HN 0.309 nan 8.230 nan 0.000 0.423 231 V N 4.352 123.995 119.914 -0.453 0.000 3.264 231 V HA 0.137 4.256 4.120 -0.002 0.000 0.304 231 V C 0.303 176.172 176.094 -0.374 0.000 1.086 231 V CA -0.366 61.595 62.300 -0.565 0.000 1.090 231 V CB 1.831 32.945 31.823 -1.182 0.000 1.112 231 V HN 0.831 nan 8.190 nan 0.000 0.472 232 E N 1.561 121.575 120.200 -0.310 0.000 2.316 232 E HA 0.201 4.550 4.350 -0.002 0.000 0.275 232 E C 0.002 176.475 176.600 -0.210 0.000 1.029 232 E CA 0.147 56.416 56.400 -0.218 0.000 0.871 232 E CB 0.950 30.547 29.700 -0.172 0.000 1.022 232 E HN 0.802 nan 8.360 nan 0.000 0.418 233 T N 4.236 118.687 114.554 -0.172 0.000 2.934 233 T HA 0.111 4.460 4.350 -0.002 0.000 0.306 233 T C -0.224 174.423 174.700 -0.088 0.000 1.042 233 T CA -0.147 61.873 62.100 -0.134 0.000 1.145 233 T CB 0.125 68.892 68.868 -0.167 0.000 0.982 233 T HN 0.565 nan 8.240 nan 0.000 0.544 234 R N 4.048 124.569 120.500 0.036 0.000 2.837 234 R HA 0.703 5.042 4.340 -0.002 0.000 0.271 234 R C -3.106 173.453 176.300 0.432 0.000 0.993 234 R CA -2.361 53.828 56.100 0.148 0.000 0.931 234 R CB 1.509 31.849 30.300 0.067 0.000 1.206 234 R HN 0.342 nan 8.270 nan 0.000 0.474 235 P HA 0.145 nan 4.420 nan 0.000 0.282 235 P C -0.455 176.906 177.300 0.101 0.000 1.249 235 P CA -0.259 62.982 63.100 0.235 0.000 0.806 235 P CB 1.858 33.660 31.700 0.170 0.000 0.984 236 A N 2.502 125.326 122.820 0.008 0.000 1.887 236 A HA 0.455 4.774 4.320 -0.002 0.000 0.210 236 A C 1.532 179.131 177.584 0.024 0.000 1.221 236 A CA 1.757 53.822 52.037 0.047 0.000 0.635 236 A CB -0.886 18.148 19.000 0.057 0.000 0.881 236 A HN 0.622 nan 8.150 nan 0.000 0.456 237 G N -0.551 108.238 108.800 -0.018 0.000 4.018 237 G HA2 0.005 3.964 3.960 -0.002 0.000 0.195 237 G HA3 0.005 3.964 3.960 -0.002 0.000 0.195 237 G C -0.289 174.594 174.900 -0.028 0.000 1.019 237 G CA 0.288 45.383 45.100 -0.009 0.000 0.871 237 G HN 0.580 nan 8.290 nan 0.000 0.339 238 D N 0.970 121.351 120.400 -0.032 0.000 2.393 238 D HA 0.442 5.081 4.640 -0.002 0.000 0.246 238 D C 1.531 177.769 176.300 -0.104 0.000 1.275 238 D CA 0.248 54.221 54.000 -0.046 0.000 0.979 238 D CB 0.121 40.907 40.800 -0.023 0.000 1.101 238 D HN 0.422 nan 8.370 nan 0.000 0.505 239 G N -1.263 107.476 108.800 -0.102 0.000 3.186 239 G HA2 0.145 4.104 3.960 -0.002 0.000 0.214 239 G HA3 0.145 4.104 3.960 -0.002 0.000 0.214 239 G C 0.367 175.081 174.900 -0.311 0.000 1.222 239 G CA 0.440 45.447 45.100 -0.154 0.000 0.921 239 G HN 0.669 nan 8.290 nan 0.000 0.504 240 T N -2.508 111.850 114.554 -0.327 0.000 2.923 240 T HA 0.757 5.106 4.350 -0.002 0.000 0.281 240 T C -0.507 173.877 174.700 -0.526 0.000 0.995 240 T CA -0.801 61.127 62.100 -0.286 0.000 0.985 240 T CB 1.845 70.706 68.868 -0.012 0.000 1.114 240 T HN -0.036 nan 8.240 nan 0.000 0.548 241 F N -0.602 119.441 119.950 0.155 0.000 2.640 241 F HA 0.602 5.127 4.527 -0.002 0.000 0.324 241 F C 0.148 176.068 175.800 0.200 0.000 1.077 241 F CA -1.209 56.876 58.000 0.142 0.000 0.965 241 F CB 2.447 41.501 39.000 0.090 0.000 1.351 241 F HN 0.494 nan 8.300 nan 0.000 0.487 242 Q N 1.087 121.124 119.800 0.396 0.000 2.389 242 Q HA 0.605 4.944 4.340 -0.002 0.000 0.277 242 Q C -1.422 174.697 176.000 0.198 0.000 1.082 242 Q CA -1.245 54.740 55.803 0.304 0.000 0.810 242 Q CB 3.415 32.325 28.738 0.287 0.000 1.374 242 Q HN 0.453 nan 8.270 nan 0.000 0.422 243 K N 0.928 121.426 120.400 0.164 0.000 2.495 243 K HA 0.713 5.032 4.320 -0.002 0.000 0.268 243 K C -2.229 174.418 176.600 0.079 0.000 1.008 243 K CA -0.576 55.729 56.287 0.030 0.000 0.882 243 K CB 1.719 34.233 32.500 0.024 0.000 1.443 243 K HN 0.611 nan 8.250 nan 0.000 0.447 244 W N 0.768 121.972 121.300 -0.161 0.000 3.248 244 W HA 0.766 5.425 4.660 -0.002 0.000 0.311 244 W C -2.229 174.162 176.519 -0.213 0.000 1.258 244 W CA -0.871 56.316 57.345 -0.264 0.000 1.191 244 W CB 0.575 29.701 29.460 -0.558 0.000 1.389 244 W HN 0.696 nan 8.180 nan 0.000 0.561 245 A N 2.315 125.317 122.820 0.303 0.000 2.356 245 A HA 0.948 5.267 4.320 -0.002 0.000 0.310 245 A C -1.190 176.465 177.584 0.119 0.000 1.075 245 A CA -0.356 51.802 52.037 0.201 0.000 0.746 245 A CB 0.942 19.966 19.000 0.040 0.000 1.221 245 A HN 1.777 nan 8.150 nan 0.000 0.443 246 A N 1.848 124.732 122.820 0.107 0.000 2.386 246 A HA 0.806 5.125 4.320 -0.002 0.000 0.311 246 A C -0.692 176.860 177.584 -0.053 0.000 1.068 246 A CA -0.508 51.492 52.037 -0.061 0.000 0.743 246 A CB 1.324 20.241 19.000 -0.139 0.000 1.258 246 A HN 1.444 nan 8.150 nan 0.000 0.429 247 V N 0.965 120.821 119.914 -0.097 0.000 2.962 247 V HA 0.688 4.807 4.120 -0.002 0.000 0.313 247 V C -0.363 175.656 176.094 -0.125 0.000 1.099 247 V CA -0.796 61.431 62.300 -0.122 0.000 0.971 247 V CB 1.757 33.466 31.823 -0.190 0.000 1.028 247 V HN 0.730 nan 8.190 nan 0.000 0.430 248 V N 2.422 122.263 119.914 -0.122 0.000 2.513 248 V HA 0.841 4.960 4.120 -0.002 0.000 0.299 248 V C -0.266 175.754 176.094 -0.123 0.000 1.035 248 V CA -0.637 61.599 62.300 -0.108 0.000 0.889 248 V CB 1.486 33.265 31.823 -0.073 0.000 0.988 248 V HN 0.902 nan 8.190 nan 0.000 0.440 249 V N 1.716 121.576 119.914 -0.089 0.000 2.888 249 V HA 0.647 4.766 4.120 -0.002 0.000 0.309 249 V C -2.833 173.276 176.094 0.026 0.000 1.114 249 V CA -2.641 59.634 62.300 -0.042 0.000 0.940 249 V CB 1.557 33.368 31.823 -0.021 0.000 1.021 249 V HN 0.679 nan 8.190 nan 0.000 0.426 250 P HA -0.015 nan 4.420 nan 0.000 0.238 250 P C 0.489 177.828 177.300 0.065 0.000 1.090 250 P CA 0.752 63.882 63.100 0.050 0.000 0.944 250 P CB -0.108 31.631 31.700 0.064 0.000 0.881 251 S N 2.661 118.393 115.700 0.053 0.000 2.945 251 S HA 0.206 4.675 4.470 -0.002 0.000 0.344 251 S C 1.241 175.887 174.600 0.076 0.000 1.066 251 S CA 0.920 59.158 58.200 0.063 0.000 1.721 251 S CB -1.240 62.002 63.200 0.071 0.000 1.330 251 S HN 0.709 nan 8.310 nan 0.000 0.623 252 G N 3.582 112.433 108.800 0.084 0.000 2.953 252 G HA2 0.045 4.004 3.960 -0.002 0.000 0.109 252 G HA3 0.045 4.004 3.960 -0.002 0.000 0.109 252 G C -0.740 174.209 174.900 0.082 0.000 1.058 252 G CA -0.648 44.499 45.100 0.078 0.000 1.189 252 G HN 0.486 nan 8.290 nan 0.000 0.428 253 E N 1.659 121.900 120.200 0.070 0.000 1.791 253 E HA 0.274 4.622 4.350 -0.002 0.000 0.263 253 E C 0.320 176.963 176.600 0.073 0.000 1.213 253 E CA 0.137 56.559 56.400 0.037 0.000 0.991 253 E CB 0.825 30.515 29.700 -0.015 0.000 1.068 253 E HN 0.579 nan 8.360 nan 0.000 0.417 254 E N 1.047 121.311 120.200 0.107 0.000 2.256 254 E HA -0.038 4.311 4.350 -0.002 0.000 0.198 254 E C 1.429 178.135 176.600 0.178 0.000 0.908 254 E CA -0.090 56.417 56.400 0.179 0.000 0.915 254 E CB 0.309 30.099 29.700 0.150 0.000 0.890 254 E HN 0.195 nan 8.360 nan 0.000 0.484 255 Q N 1.320 121.214 119.800 0.158 0.000 2.541 255 Q HA -0.111 4.228 4.340 -0.002 0.000 0.215 255 Q C 1.657 177.675 176.000 0.030 0.000 0.977 255 Q CA 0.706 56.594 55.803 0.143 0.000 0.934 255 Q CB 0.094 28.909 28.738 0.129 0.000 0.988 255 Q HN 0.257 nan 8.270 nan 0.000 0.521 256 R N -2.091 118.351 120.500 -0.097 0.000 2.276 256 R HA 0.012 4.351 4.340 -0.002 0.000 0.196 256 R C -0.108 175.981 176.300 -0.352 0.000 0.961 256 R CA 0.299 56.236 56.100 -0.271 0.000 1.024 256 R CB 0.063 30.104 30.300 -0.431 0.000 0.940 256 R HN 0.002 nan 8.270 nan 0.000 0.480 257 Y N 1.724 122.058 120.300 0.057 0.000 2.331 257 Y HA 0.309 4.858 4.550 -0.001 0.000 0.338 257 Y C 0.121 176.055 175.900 0.057 0.000 0.992 257 Y CA -0.969 57.157 58.100 0.043 0.000 1.121 257 Y CB 1.926 40.398 38.460 0.020 0.000 1.184 257 Y HN -0.002 nan 8.280 nan 0.000 0.469 258 T N -0.336 114.335 114.554 0.195 0.000 2.855 258 T HA 0.413 4.762 4.350 -0.002 0.000 0.281 258 T C -0.675 174.064 174.700 0.066 0.000 1.007 258 T CA -0.902 61.286 62.100 0.147 0.000 1.009 258 T CB 1.205 70.169 68.868 0.160 0.000 0.983 258 T HN 0.801 nan 8.240 nan 0.000 0.455 259 c N 5.672 124.297 118.600 0.042 0.000 2.255 259 c HA 0.708 5.277 4.570 -0.002 0.000 0.326 259 c C 0.021 174.095 174.090 -0.027 0.000 1.258 259 c CA -0.556 55.738 56.329 -0.059 0.000 1.676 259 c CB -1.914 40.593 42.510 -0.004 0.000 2.314 259 c HN 1.114 nan 8.230 nan 0.000 0.509 260 H N 3.051 122.140 119.070 0.031 0.000 2.479 260 H HA 0.774 5.329 4.556 -0.002 0.000 0.335 260 H C -0.777 174.547 175.328 -0.007 0.000 1.142 260 H CA -1.115 54.938 56.048 0.009 0.000 1.234 260 H CB 0.936 30.703 29.762 0.009 0.000 1.503 260 H HN 0.423 nan 8.280 nan 0.000 0.510 261 V N 2.803 122.765 119.914 0.081 0.000 2.488 261 V HA 0.237 4.356 4.120 -0.002 0.000 0.293 261 V C -0.602 175.444 176.094 -0.081 0.000 1.027 261 V CA -0.933 61.352 62.300 -0.025 0.000 0.862 261 V CB 1.081 32.810 31.823 -0.156 0.000 1.008 261 V HN 0.941 nan 8.190 nan 0.000 0.428 262 Q N 3.390 123.212 119.800 0.037 0.000 2.282 262 Q HA 0.719 5.058 4.340 -0.002 0.000 0.260 262 Q C -1.499 174.688 176.000 0.311 0.000 0.964 262 Q CA -0.544 55.297 55.803 0.062 0.000 0.880 262 Q CB 2.737 31.518 28.738 0.072 0.000 1.286 262 Q HN 0.786 nan 8.270 nan 0.000 0.445 263 H N 0.394 119.428 119.070 -0.060 0.000 2.977 263 H HA 0.183 4.738 4.556 -0.001 0.000 0.350 263 H C -0.375 175.008 175.328 0.092 0.000 1.238 263 H CA -0.887 55.149 56.048 -0.021 0.000 1.124 263 H CB 1.460 31.043 29.762 -0.298 0.000 1.866 263 H HN 0.781 nan 8.280 nan 0.000 0.550 264 E N -0.176 120.222 120.200 0.330 0.000 2.370 264 E HA 0.196 4.545 4.350 -0.002 0.000 0.194 264 E C 0.393 177.167 176.600 0.290 0.000 1.057 264 E CA 0.019 56.562 56.400 0.237 0.000 1.011 264 E CB 0.009 29.806 29.700 0.162 0.000 1.132 264 E HN 0.715 nan 8.360 nan 0.000 0.450 265 G N 0.836 109.874 108.800 0.397 0.000 2.784 265 G HA2 0.157 4.116 3.960 -0.002 0.000 0.208 265 G HA3 0.157 4.116 3.960 -0.002 0.000 0.208 265 G C 0.497 175.526 174.900 0.215 0.000 1.120 265 G CA -0.301 45.025 45.100 0.377 0.000 0.774 265 G HN 0.107 nan 8.290 nan 0.000 0.528 266 L N 1.243 122.554 121.223 0.146 0.000 2.289 266 L HA 0.328 4.667 4.340 -0.002 0.000 0.285 266 L C -1.156 175.749 176.870 0.060 0.000 1.049 266 L CA -1.825 53.049 54.840 0.058 0.000 0.804 266 L CB 1.936 43.973 42.059 -0.036 0.000 1.195 266 L HN -0.094 nan 8.230 nan 0.000 0.428 267 P HA -0.183 nan 4.420 nan 0.000 0.216 267 P C -0.162 177.157 177.300 0.031 0.000 1.167 267 P CA 1.485 64.609 63.100 0.040 0.000 0.933 267 P CB 0.257 31.974 31.700 0.030 0.000 0.793 268 E N -2.425 117.784 120.200 0.016 0.000 2.343 268 E HA 0.306 4.655 4.350 -0.002 0.000 0.270 268 E C -2.575 174.021 176.600 -0.007 0.000 0.895 268 E CA -2.429 53.975 56.400 0.007 0.000 0.767 268 E CB 0.967 30.668 29.700 0.001 0.000 1.248 268 E HN -0.121 nan 8.360 nan 0.000 0.440 269 P HA -0.081 nan 4.420 nan 0.000 0.249 269 P C -0.122 177.161 177.300 -0.029 0.000 1.140 269 P CA 0.487 63.575 63.100 -0.021 0.000 0.803 269 P CB -0.050 31.636 31.700 -0.023 0.000 0.745 270 L N 4.339 125.535 121.223 -0.044 0.000 2.483 270 L HA 0.247 4.586 4.340 -0.002 0.000 0.276 270 L C 0.414 177.293 176.870 0.014 0.000 1.213 270 L CA 0.228 55.050 54.840 -0.030 0.000 0.843 270 L CB 0.112 42.131 42.059 -0.066 0.000 1.107 270 L HN 0.368 nan 8.230 nan 0.000 0.487 271 M N 5.107 124.728 119.600 0.034 0.000 2.213 271 M HA 0.562 5.041 4.480 -0.002 0.000 0.286 271 M C -1.794 174.554 176.300 0.080 0.000 1.008 271 M CA -0.483 54.871 55.300 0.090 0.000 0.937 271 M CB 1.783 34.436 32.600 0.089 0.000 1.600 271 M HN 0.453 nan 8.290 nan 0.000 0.450 272 L N 3.602 124.883 121.223 0.096 0.000 2.371 272 L HA 0.785 5.124 4.340 -0.002 0.000 0.262 272 L C -0.710 176.230 176.870 0.116 0.000 1.006 272 L CA -0.742 54.154 54.840 0.092 0.000 0.818 272 L CB 2.253 44.364 42.059 0.086 0.000 1.354 272 L HN 0.953 nan 8.230 nan 0.000 0.415 273 R N 0.529 121.104 120.500 0.125 0.000 2.987 273 R HA 0.352 4.691 4.340 -0.002 0.000 0.248 273 R C -1.015 175.419 176.300 0.224 0.000 1.264 273 R CA -0.662 55.541 56.100 0.172 0.000 1.026 273 R CB 0.454 30.847 30.300 0.155 0.000 1.286 273 R HN 0.528 nan 8.270 nan 0.000 0.483 274 W N 0.000 121.337 121.300 0.062 0.000 2.388 274 W HA 0.000 4.660 4.660 -0.001 0.000 0.303 274 W CA 0.000 57.375 57.345 0.050 0.000 1.226 274 W CB 0.000 29.495 29.460 0.058 0.000 1.126 274 W HN 0.000 nan 8.180 nan 0.000 0.535