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 1zkp_1_A DATA FIRST_RESID -6 DATA SEQUENCE LYFQSNAXKX TVVGFWGGFP EAGEATSGYL FEHDGFRLLV DCGSGVLAQL DATA SEQUENCE QKYITPSDID AVVLSHYHHD HVADIGVLQY ARLITSATKG QLPELPIYGH DATA SEQUENCE TFDENGFHSL THEPHTKGIP YNPEETLQIG PFSISFLKTV HPVTCFAXRI DATA SEQUENCE TAGNDIVVYS ADSSYIPEFI PFTKDADLFI CECNXYAHQE AAKAGHXNST DATA SEQUENCE EVASIAKDAN VKELLLTHLP HTGNPADLVT EAKQIFSGHI TLAHSGYVWN DATA SEQUENCE S 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 -6 L HA 0.000 nan 4.340 nan 0.000 0.249 -6 L C 0.000 176.367 176.870 -0.838 0.000 1.165 -6 L CA 0.000 54.417 54.840 -0.705 0.000 0.813 -6 L CB 0.000 41.826 42.059 -0.388 0.000 0.961 -5 Y N 0.448 120.449 120.300 -0.499 0.000 2.699 -5 Y HA 0.383 4.931 4.550 -0.004 0.000 0.282 -5 Y C -0.313 175.402 175.900 -0.309 0.000 1.058 -5 Y CA -0.559 57.346 58.100 -0.324 0.000 1.194 -5 Y CB 0.366 38.679 38.460 -0.244 0.000 1.193 -5 Y HN 0.183 nan 8.280 nan 0.000 0.562 -4 F N 1.131 121.107 119.950 0.044 0.000 2.438 -4 F HA 0.273 4.796 4.527 -0.006 0.000 0.356 -4 F C 0.648 176.501 175.800 0.088 0.000 1.099 -4 F CA -1.076 56.948 58.000 0.040 0.000 1.185 -4 F CB 0.563 39.456 39.000 -0.177 0.000 1.115 -4 F HN 0.101 nan 8.300 nan 0.000 0.526 -3 Q N 1.532 121.558 119.800 0.377 0.000 2.340 -3 Q HA 0.302 4.639 4.340 -0.005 0.000 0.249 -3 Q C -0.021 176.132 176.000 0.255 0.000 0.957 -3 Q CA -0.397 55.547 55.803 0.236 0.000 0.882 -3 Q CB 1.045 29.866 28.738 0.138 0.000 1.235 -3 Q HN 0.637 nan 8.270 nan 0.000 0.439 -2 S N 1.986 117.771 115.700 0.142 0.000 2.632 -2 S HA 0.111 4.578 4.470 -0.005 0.000 0.267 -2 S C 0.300 174.947 174.600 0.078 0.000 1.276 -2 S CA -0.657 57.611 58.200 0.112 0.000 0.998 -2 S CB 0.430 63.675 63.200 0.074 0.000 0.953 -2 S HN 0.783 nan 8.310 nan 0.000 0.547 -1 N N -0.438 118.298 118.700 0.059 0.000 2.725 -1 N HA -0.196 4.541 4.740 -0.005 0.000 0.249 -1 N C -0.400 175.088 175.510 -0.037 0.000 1.103 -1 N CA 1.010 54.054 53.050 -0.010 0.000 0.707 -1 N CB -1.440 37.032 38.487 -0.025 0.000 1.043 -1 N HN 0.680 nan 8.380 nan 0.000 0.553 5 V N 4.060 123.852 119.914 -0.204 0.000 2.446 5 V HA 0.096 4.213 4.120 -0.005 0.000 0.276 5 V C 1.331 177.327 176.094 -0.163 0.000 1.030 5 V CA 0.272 62.514 62.300 -0.097 0.000 1.033 5 V CB 0.801 32.606 31.823 -0.029 0.000 0.993 5 V HN 0.886 nan 8.190 nan 0.000 0.477 6 V N 4.323 124.125 119.914 -0.187 0.000 2.492 6 V HA 0.349 4.466 4.120 -0.005 0.000 0.241 6 V C 1.129 177.223 176.094 0.001 0.000 1.041 6 V CA 1.361 63.642 62.300 -0.030 0.000 1.057 6 V CB -0.022 31.787 31.823 -0.023 0.000 0.711 6 V HN 0.897 nan 8.190 nan 0.000 0.468 7 G N -1.140 107.555 108.800 -0.176 0.000 2.659 7 G HA2 0.542 4.498 3.960 -0.005 0.000 0.296 7 G HA3 0.542 4.498 3.960 -0.005 0.000 0.296 7 G C -0.647 174.116 174.900 -0.229 0.000 1.369 7 G CA -0.117 44.890 45.100 -0.156 0.000 0.937 7 G HN 0.245 nan 8.290 nan 0.000 0.485 8 F N -3.259 116.514 119.950 -0.296 0.000 3.021 8 F HA 0.422 4.946 4.527 -0.005 0.000 0.376 8 F C -0.184 175.394 175.800 -0.371 0.000 1.075 8 F CA -1.562 56.257 58.000 -0.301 0.000 1.073 8 F CB 0.142 38.931 39.000 -0.351 0.000 1.243 8 F HN 0.359 nan 8.300 nan 0.000 0.540 9 W N 3.179 124.035 121.300 -0.739 0.000 2.218 9 W HA 0.569 5.226 4.660 -0.005 0.000 0.326 9 W C 1.021 177.230 176.519 -0.515 0.000 1.276 9 W CA -0.403 56.572 57.345 -0.615 0.000 1.210 9 W CB 0.991 30.068 29.460 -0.637 0.000 1.143 9 W HN 0.222 nan 8.180 nan 0.000 0.563 10 G N 1.320 109.953 108.800 -0.278 0.000 2.403 10 G HA2 0.426 4.383 3.960 -0.005 0.000 0.259 10 G HA3 0.426 4.383 3.960 -0.005 0.000 0.259 10 G C 0.827 175.665 174.900 -0.103 0.000 1.244 10 G CA 0.143 44.839 45.100 -0.673 0.000 0.849 10 G HN 1.140 nan 8.290 nan 0.000 0.532 11 G N 1.552 110.336 108.800 -0.027 0.000 3.548 11 G HA2 -0.170 3.786 3.960 -0.005 0.000 0.224 11 G HA3 -0.170 3.786 3.960 -0.005 0.000 0.224 11 G C 0.344 175.399 174.900 0.257 0.000 1.351 11 G CA 1.293 46.519 45.100 0.210 0.000 0.905 11 G HN 2.059 nan 8.290 nan 0.000 0.561 12 F N -0.274 119.681 119.950 0.008 0.000 2.668 12 F HA 0.803 5.327 4.527 -0.005 0.000 0.309 12 F C -2.958 172.823 175.800 -0.032 0.000 1.117 12 F CA -2.257 55.703 58.000 -0.067 0.000 0.951 12 F CB 1.482 40.379 39.000 -0.171 0.000 1.323 12 F HN 0.151 nan 8.300 nan 0.000 0.451 13 P HA 0.236 nan 4.420 nan 0.000 0.282 13 P C -1.124 175.906 177.300 -0.451 0.000 1.249 13 P CA -0.100 62.858 63.100 -0.236 0.000 0.806 13 P CB 1.661 33.326 31.700 -0.058 0.000 0.984 14 E N 0.598 120.208 120.200 -0.984 0.000 2.312 14 E HA 0.406 4.753 4.350 -0.005 0.000 0.259 14 E C 0.147 176.574 176.600 -0.288 0.000 1.122 14 E CA -0.869 55.100 56.400 -0.717 0.000 0.922 14 E CB 0.708 29.708 29.700 -1.166 0.000 1.109 14 E HN 0.485 nan 8.360 nan 0.000 0.442 15 A N 0.560 123.293 122.820 -0.145 0.000 2.580 15 A HA 0.238 4.554 4.320 -0.005 0.000 0.244 15 A C 1.218 178.809 177.584 0.011 0.000 1.045 15 A CA 0.998 53.011 52.037 -0.040 0.000 0.761 15 A CB -0.922 18.069 19.000 -0.014 0.000 0.962 15 A HN 0.831 nan 8.150 nan 0.000 0.512 16 G N 1.865 110.677 108.800 0.020 0.000 2.166 16 G HA2 -0.239 3.718 3.960 -0.005 0.000 0.260 16 G HA3 -0.239 3.718 3.960 -0.005 0.000 0.260 16 G C 0.095 175.044 174.900 0.081 0.000 0.986 16 G CA 1.079 46.208 45.100 0.048 0.000 0.683 16 G HN 0.932 nan 8.290 nan 0.000 0.527 17 E N -1.101 119.147 120.200 0.081 0.000 2.524 17 E HA 0.845 5.192 4.350 -0.005 0.000 0.219 17 E C 0.076 176.720 176.600 0.074 0.000 0.776 17 E CA -0.511 55.969 56.400 0.134 0.000 0.944 17 E CB 1.553 31.431 29.700 0.296 0.000 1.719 17 E HN 0.875 nan 8.360 nan 0.000 0.384 18 A N 0.297 123.153 122.820 0.060 0.000 2.594 18 A HA 0.581 4.898 4.320 -0.005 0.000 0.291 18 A C -0.292 177.246 177.584 -0.076 0.000 1.105 18 A CA -0.508 51.525 52.037 -0.007 0.000 0.694 18 A CB 1.254 20.245 19.000 -0.015 0.000 1.291 18 A HN 0.554 nan 8.150 nan 0.000 0.410 19 T N -1.031 113.475 114.554 -0.080 0.000 2.865 19 T HA 0.517 4.864 4.350 -0.005 0.000 0.302 19 T C 0.603 175.182 174.700 -0.202 0.000 1.078 19 T CA 0.144 62.159 62.100 -0.141 0.000 0.942 19 T CB 0.009 68.813 68.868 -0.107 0.000 1.387 19 T HN 0.813 nan 8.240 nan 0.000 0.557 20 S N 0.459 116.017 115.700 -0.236 0.000 2.673 20 S HA 0.447 4.914 4.470 -0.005 0.000 0.308 20 S C 0.428 174.875 174.600 -0.255 0.000 1.246 20 S CA 0.102 58.181 58.200 -0.203 0.000 1.077 20 S CB -0.763 62.387 63.200 -0.083 0.000 0.814 20 S HN 1.153 nan 8.310 nan 0.000 0.503 21 G N 2.772 111.200 108.800 -0.620 0.000 2.682 21 G HA2 0.501 4.458 3.960 -0.005 0.000 0.300 21 G HA3 0.501 4.458 3.960 -0.005 0.000 0.300 21 G C -1.936 172.494 174.900 -0.784 0.000 1.396 21 G CA -0.710 44.131 45.100 -0.432 0.000 1.104 21 G HN 0.504 nan 8.290 nan 0.000 0.587 22 Y N 1.216 121.506 120.300 -0.017 0.000 2.373 22 Y HA 0.572 5.119 4.550 -0.006 0.000 0.336 22 Y C -0.237 175.678 175.900 0.025 0.000 0.979 22 Y CA -1.039 57.028 58.100 -0.055 0.000 1.080 22 Y CB 2.535 40.945 38.460 -0.084 0.000 1.190 22 Y HN 0.572 nan 8.280 nan 0.000 0.446 23 L N 4.543 125.776 121.223 0.017 0.000 2.264 23 L HA 0.609 4.946 4.340 -0.005 0.000 0.289 23 L C -1.695 175.164 176.870 -0.017 0.000 1.044 23 L CA -0.361 54.507 54.840 0.048 0.000 0.807 23 L CB -0.138 41.901 42.059 -0.033 0.000 1.192 23 L HN 0.397 nan 8.230 nan 0.000 0.425 24 F N 3.499 123.442 119.950 -0.012 0.000 2.436 24 F HA 0.548 5.072 4.527 -0.006 0.000 0.340 24 F C 0.242 176.178 175.800 0.226 0.000 1.113 24 F CA -0.429 57.584 58.000 0.022 0.000 1.022 24 F CB 1.468 40.283 39.000 -0.308 0.000 1.128 24 F HN 0.472 nan 8.300 nan 0.000 0.466 25 E N 2.160 122.639 120.200 0.465 0.000 2.272 25 E HA 0.303 4.649 4.350 -0.005 0.000 0.269 25 E C -1.375 175.512 176.600 0.478 0.000 0.877 25 E CA -0.856 55.812 56.400 0.446 0.000 0.755 25 E CB 2.551 32.380 29.700 0.215 0.000 1.192 25 E HN 0.489 nan 8.360 nan 0.000 0.422 26 H N 2.801 122.042 119.070 0.286 0.000 3.083 26 H HA 0.078 4.632 4.556 -0.005 0.000 0.339 26 H C -0.975 174.384 175.328 0.052 0.000 1.020 26 H CA -0.431 55.648 56.048 0.051 0.000 1.360 26 H CB 1.192 30.773 29.762 -0.300 0.000 1.811 26 H HN 0.633 nan 8.280 nan 0.000 0.493 27 D N 3.815 124.089 120.400 -0.211 0.000 2.704 27 D HA -0.186 4.451 4.640 -0.005 0.000 0.232 27 D C 1.272 177.638 176.300 0.110 0.000 1.183 27 D CA 2.557 56.525 54.000 -0.054 0.000 0.647 27 D CB -1.241 39.544 40.800 -0.025 0.000 1.013 27 D HN 1.164 nan 8.370 nan 0.000 0.415 28 G N -0.503 108.367 108.800 0.118 0.000 2.179 28 G HA2 -0.341 3.616 3.960 -0.005 0.000 0.260 28 G HA3 -0.341 3.616 3.960 -0.005 0.000 0.260 28 G C 0.277 175.293 174.900 0.193 0.000 0.977 28 G CA 0.133 45.313 45.100 0.134 0.000 0.641 28 G HN 0.621 nan 8.290 nan 0.000 0.533 29 F N 1.633 121.663 119.950 0.133 0.000 2.411 29 F HA 0.756 5.279 4.527 -0.006 0.000 0.350 29 F C 0.521 176.473 175.800 0.254 0.000 1.114 29 F CA -1.086 57.019 58.000 0.174 0.000 1.135 29 F CB 0.780 39.867 39.000 0.145 0.000 1.120 29 F HN -0.048 nan 8.300 nan 0.000 0.495 30 R N 5.835 126.298 120.500 -0.061 0.000 2.288 30 R HA 0.439 4.775 4.340 -0.005 0.000 0.326 30 R C -1.637 174.702 176.300 0.065 0.000 0.959 30 R CA -0.717 55.433 56.100 0.084 0.000 0.834 30 R CB 1.084 31.388 30.300 0.006 0.000 1.157 30 R HN 0.612 nan 8.270 nan 0.000 0.470 31 L N 4.182 125.569 121.223 0.273 0.000 2.287 31 L HA 0.533 4.870 4.340 -0.005 0.000 0.287 31 L C -1.377 175.576 176.870 0.138 0.000 1.022 31 L CA -0.927 54.029 54.840 0.194 0.000 0.814 31 L CB 1.284 43.367 42.059 0.040 0.000 1.217 31 L HN 0.525 nan 8.230 nan 0.000 0.420 32 L N 6.485 127.783 121.223 0.124 0.000 2.264 32 L HA 0.527 4.863 4.340 -0.005 0.000 0.289 32 L C -0.892 176.054 176.870 0.127 0.000 1.044 32 L CA -0.029 54.889 54.840 0.131 0.000 0.807 32 L CB 1.405 43.528 42.059 0.107 0.000 1.192 32 L HN 0.431 nan 8.230 nan 0.000 0.425 33 V N 5.698 125.705 119.914 0.155 0.000 2.333 33 V HA 0.431 4.548 4.120 -0.005 0.000 0.274 33 V C -0.623 175.593 176.094 0.203 0.000 1.028 33 V CA -0.508 61.873 62.300 0.134 0.000 0.851 33 V CB 0.466 32.307 31.823 0.030 0.000 1.000 33 V HN 0.938 nan 8.190 nan 0.000 0.456 34 D N 2.288 122.831 120.400 0.238 0.000 10.873 34 D HA -0.208 4.429 4.640 -0.005 0.000 0.355 34 D C -0.300 176.084 176.300 0.141 0.000 3.125 34 D CA 0.560 54.714 54.000 0.257 0.000 2.637 34 D CB -0.359 40.693 40.800 0.421 0.000 1.188 34 D HN 0.822 nan 8.370 nan 0.000 0.939 35 C N 2.472 121.845 119.300 0.121 0.000 3.319 35 C HA 0.608 5.065 4.460 -0.005 0.000 0.200 35 C C 0.908 175.933 174.990 0.058 0.000 1.332 35 C CA 0.436 59.498 59.018 0.074 0.000 1.170 35 C CB -0.710 27.082 27.740 0.087 0.000 1.855 35 C HN 0.663 nan 8.230 nan 0.000 0.593 36 G N 1.004 109.813 108.800 0.016 0.000 2.494 36 G HA2 0.420 4.377 3.960 -0.005 0.000 0.270 36 G HA3 0.420 4.377 3.960 -0.005 0.000 0.270 36 G C 0.076 174.983 174.900 0.011 0.000 1.423 36 G CA 0.036 45.139 45.100 0.006 0.000 1.055 36 G HN 0.797 nan 8.290 nan 0.000 0.536 37 S N -1.064 114.645 115.700 0.015 0.000 2.533 37 S HA 0.418 4.884 4.470 -0.005 0.000 0.282 37 S C 1.449 176.053 174.600 0.006 0.000 1.304 37 S CA 0.993 59.205 58.200 0.019 0.000 1.063 37 S CB 0.013 63.234 63.200 0.036 0.000 0.881 37 S HN 2.177 nan 8.310 nan 0.000 0.493 38 G N 3.183 111.988 108.800 0.009 0.000 2.184 38 G HA2 -0.259 3.698 3.960 -0.005 0.000 0.264 38 G HA3 -0.259 3.698 3.960 -0.005 0.000 0.264 38 G C 0.759 175.666 174.900 0.012 0.000 0.975 38 G CA 0.354 45.461 45.100 0.011 0.000 0.642 38 G HN 0.817 nan 8.290 nan 0.000 0.536 39 V N 0.218 120.135 119.914 0.006 0.000 2.379 39 V HA -0.055 4.062 4.120 -0.005 0.000 0.245 39 V C 2.647 178.757 176.094 0.027 0.000 1.044 39 V CA 2.157 64.462 62.300 0.008 0.000 1.036 39 V CB -0.317 31.500 31.823 -0.010 0.000 0.664 39 V HN 0.431 nan 8.190 nan 0.000 0.453 40 L N 0.874 122.110 121.223 0.022 0.000 2.046 40 L HA -0.048 4.289 4.340 -0.005 0.000 0.208 40 L C 2.456 179.338 176.870 0.019 0.000 1.077 40 L CA 2.292 57.147 54.840 0.023 0.000 0.747 40 L CB -1.013 41.055 42.059 0.016 0.000 0.896 40 L HN 0.231 nan 8.230 nan 0.000 0.432 41 A N -1.243 121.585 122.820 0.014 0.000 1.877 41 A HA -0.221 4.095 4.320 -0.005 0.000 0.216 41 A C 2.154 179.737 177.584 -0.002 0.000 1.186 41 A CA 1.651 53.691 52.037 0.005 0.000 0.620 41 A CB -0.523 18.481 19.000 0.007 0.000 0.822 41 A HN 0.570 nan 8.150 nan 0.000 0.443 42 Q N -1.021 118.792 119.800 0.022 0.000 2.123 42 Q HA -0.097 4.240 4.340 -0.005 0.000 0.199 42 Q C 2.072 178.097 176.000 0.042 0.000 0.966 42 Q CA 1.167 56.991 55.803 0.036 0.000 0.845 42 Q CB -0.599 28.201 28.738 0.103 0.000 0.907 42 Q HN 0.584 nan 8.270 nan 0.000 0.439 43 L N 1.351 122.632 121.223 0.096 0.000 2.127 43 L HA -0.193 4.143 4.340 -0.005 0.000 0.211 43 L C 1.812 178.727 176.870 0.074 0.000 1.089 43 L CA 1.768 56.714 54.840 0.176 0.000 0.757 43 L CB -0.334 41.795 42.059 0.116 0.000 0.899 43 L HN 0.181 nan 8.230 nan 0.000 0.434 44 Q N -0.927 118.856 119.800 -0.027 0.000 2.482 44 Q HA -0.115 4.222 4.340 -0.005 0.000 0.209 44 Q C 1.725 177.624 176.000 -0.169 0.000 0.961 44 Q CA 0.393 56.160 55.803 -0.061 0.000 0.945 44 Q CB 0.044 28.761 28.738 -0.035 0.000 1.012 44 Q HN 0.542 nan 8.270 nan 0.000 0.515 45 K N -0.586 119.587 120.400 -0.379 0.000 2.283 45 K HA -0.116 4.200 4.320 -0.005 0.000 0.202 45 K C 0.712 176.918 176.600 -0.656 0.000 1.048 45 K CA 1.117 57.031 56.287 -0.622 0.000 0.948 45 K CB 0.256 32.180 32.500 -0.961 0.000 0.742 45 K HN 0.331 nan 8.250 nan 0.000 0.458 46 Y N -0.305 120.001 120.300 0.010 0.000 2.673 46 Y HA 0.266 4.813 4.550 -0.006 0.000 0.278 46 Y C 1.081 176.987 175.900 0.010 0.000 1.127 46 Y CA -0.896 57.208 58.100 0.008 0.000 1.261 46 Y CB 0.557 39.020 38.460 0.005 0.000 1.412 46 Y HN -0.096 nan 8.280 nan 0.000 0.496 47 I N -2.143 118.512 120.570 0.142 0.000 3.195 47 I HA 0.626 4.793 4.170 -0.005 0.000 0.313 47 I C -0.400 175.746 176.117 0.049 0.000 1.237 47 I CA -1.187 60.166 61.300 0.087 0.000 0.963 47 I CB 2.190 40.248 38.000 0.096 0.000 1.278 47 I HN -0.046 nan 8.210 nan 0.000 0.460 48 T N -0.933 113.641 114.554 0.033 0.000 2.874 48 T HA 0.498 4.844 4.350 -0.005 0.000 0.281 48 T C -2.058 172.656 174.700 0.024 0.000 0.994 48 T CA -1.675 60.437 62.100 0.021 0.000 1.015 48 T CB 1.200 70.076 68.868 0.014 0.000 1.028 48 T HN 0.529 nan 8.240 nan 0.000 0.523 49 P HA -0.084 nan 4.420 nan 0.000 0.220 49 P C 1.755 179.064 177.300 0.015 0.000 1.148 49 P CA 1.132 64.243 63.100 0.019 0.000 0.803 49 P CB -0.149 31.560 31.700 0.014 0.000 0.782 50 S N -1.482 114.226 115.700 0.012 0.000 2.453 50 S HA -0.110 4.357 4.470 -0.005 0.000 0.231 50 S C 1.550 176.152 174.600 0.005 0.000 1.005 50 S CA 1.009 59.215 58.200 0.010 0.000 0.949 50 S CB -1.019 62.187 63.200 0.011 0.000 0.774 50 S HN 0.068 nan 8.310 nan 0.000 0.510 51 D N 1.569 121.973 120.400 0.007 0.000 2.277 51 D HA 0.184 4.821 4.640 -0.005 0.000 0.208 51 D C 0.525 176.810 176.300 -0.025 0.000 0.962 51 D CA 0.247 54.246 54.000 -0.001 0.000 0.865 51 D CB -0.243 40.568 40.800 0.018 0.000 0.939 51 D HN 0.477 nan 8.370 nan 0.000 0.510 52 I N 1.819 122.380 120.570 -0.014 0.000 2.598 52 I HA -0.064 4.102 4.170 -0.005 0.000 0.284 52 I C 1.227 177.291 176.117 -0.089 0.000 1.140 52 I CA 0.187 61.469 61.300 -0.030 0.000 1.420 52 I CB 0.759 38.767 38.000 0.014 0.000 1.387 52 I HN -0.227 nan 8.210 nan 0.000 0.553 53 D N 4.948 125.217 120.400 -0.220 0.000 2.324 53 D HA 0.272 4.909 4.640 -0.005 0.000 0.212 53 D C 0.392 176.613 176.300 -0.131 0.000 0.984 53 D CA 0.555 54.337 54.000 -0.363 0.000 0.885 53 D CB 0.807 40.938 40.800 -1.114 0.000 0.996 53 D HN 0.624 nan 8.370 nan 0.000 0.505 54 A N 0.081 122.900 122.820 -0.001 0.000 2.608 54 A HA 0.557 4.874 4.320 -0.005 0.000 0.292 54 A C -1.474 176.242 177.584 0.219 0.000 1.066 54 A CA -0.546 51.633 52.037 0.237 0.000 0.676 54 A CB 1.492 20.784 19.000 0.486 0.000 1.277 54 A HN -0.117 nan 8.150 nan 0.000 0.413 55 V N 0.351 120.430 119.914 0.275 0.000 2.735 55 V HA 0.795 4.911 4.120 -0.005 0.000 0.310 55 V C -0.641 175.653 176.094 0.333 0.000 1.061 55 V CA -0.672 61.768 62.300 0.234 0.000 0.913 55 V CB 1.624 33.553 31.823 0.178 0.000 1.005 55 V HN 1.207 nan 8.190 nan 0.000 0.428 56 V N 5.986 126.057 119.914 0.262 0.000 2.709 56 V HA 0.663 4.780 4.120 -0.005 0.000 0.308 56 V C -1.208 175.070 176.094 0.306 0.000 1.062 56 V CA -0.414 62.080 62.300 0.323 0.000 0.901 56 V CB 1.974 33.918 31.823 0.202 0.000 1.003 56 V HN 0.751 nan 8.190 nan 0.000 0.425 57 L N 5.636 127.083 121.223 0.374 0.000 2.362 57 L HA 0.506 4.843 4.340 -0.005 0.000 0.275 57 L C 1.269 178.372 176.870 0.387 0.000 0.998 57 L CA -0.211 54.803 54.840 0.289 0.000 0.820 57 L CB 2.191 44.299 42.059 0.082 0.000 1.270 57 L HN 0.821 nan 8.230 nan 0.000 0.415 58 S N 0.594 116.542 115.700 0.414 0.000 2.371 58 S HA -0.013 4.454 4.470 -0.005 0.000 0.224 58 S C 0.522 175.392 174.600 0.450 0.000 1.029 58 S CA 0.699 59.184 58.200 0.476 0.000 0.978 58 S CB -0.241 63.217 63.200 0.429 0.000 0.833 58 S HN 0.839 nan 8.310 nan 0.000 0.466 59 H N -2.118 116.947 119.070 -0.008 0.000 2.917 59 H HA 0.305 4.858 4.556 -0.006 0.000 0.299 59 H C -1.471 173.711 175.328 -0.244 0.000 1.418 59 H CA -1.042 54.940 56.048 -0.110 0.000 1.138 59 H CB -0.218 29.509 29.762 -0.058 0.000 1.830 59 H HN 0.057 nan 8.280 nan 0.000 0.514 60 Y N -0.457 119.867 120.300 0.040 0.000 2.571 60 Y HA 0.220 4.766 4.550 -0.005 0.000 0.275 60 Y C 0.865 176.753 175.900 -0.020 0.000 1.179 60 Y CA -0.314 57.781 58.100 -0.008 0.000 1.242 60 Y CB -0.334 38.128 38.460 0.003 0.000 1.126 60 Y HN 0.514 nan 8.280 nan 0.000 0.524 61 H N 0.014 119.038 119.070 -0.076 0.000 2.948 61 H HA -0.059 4.494 4.556 -0.006 0.000 0.351 61 H C 0.959 176.313 175.328 0.043 0.000 1.079 61 H CA -0.038 55.986 56.048 -0.039 0.000 1.407 61 H CB 0.845 30.677 29.762 0.117 0.000 1.373 61 H HN 0.321 nan 8.280 nan 0.000 0.605 62 H N 2.016 121.261 119.070 0.292 0.000 2.387 62 H HA -0.159 4.393 4.556 -0.006 0.000 0.299 62 H C 1.537 176.963 175.328 0.164 0.000 1.099 62 H CA 1.572 57.731 56.048 0.186 0.000 1.315 62 H CB -0.104 29.735 29.762 0.129 0.000 1.380 62 H HN 0.759 nan 8.280 nan 0.000 0.513 63 D N -0.014 120.572 120.400 0.309 0.000 2.378 63 D HA -0.128 4.509 4.640 -0.005 0.000 0.227 63 D C 1.101 177.373 176.300 -0.047 0.000 1.012 63 D CA 0.685 54.770 54.000 0.142 0.000 0.905 63 D CB -0.457 40.415 40.800 0.121 0.000 0.895 63 D HN 0.549 nan 8.370 nan 0.000 0.532 64 H N -0.442 118.697 119.070 0.116 0.000 2.986 64 H HA 0.176 4.728 4.556 -0.006 0.000 0.267 64 H C 1.348 176.721 175.328 0.076 0.000 1.072 64 H CA 0.570 56.669 56.048 0.085 0.000 1.202 64 H CB 1.674 31.415 29.762 -0.035 0.000 1.535 64 H HN 0.177 nan 8.280 nan 0.000 0.522 65 V N -3.289 116.738 119.914 0.188 0.000 3.392 65 V HA 0.483 4.600 4.120 -0.005 0.000 0.294 65 V C 1.973 178.152 176.094 0.143 0.000 1.561 65 V CA 0.455 62.853 62.300 0.163 0.000 1.056 65 V CB 0.283 32.226 31.823 0.200 0.000 0.882 65 V HN 0.151 nan 8.190 nan 0.000 0.440 66 A N 0.745 123.647 122.820 0.137 0.000 1.948 66 A HA -0.213 4.104 4.320 -0.005 0.000 0.220 66 A C 1.641 179.252 177.584 0.046 0.000 1.177 66 A CA 2.526 54.623 52.037 0.099 0.000 0.636 66 A CB -0.548 18.500 19.000 0.081 0.000 0.815 66 A HN 0.553 nan 8.150 nan 0.000 0.449 67 D N -0.679 119.744 120.400 0.039 0.000 2.328 67 D HA 0.127 4.763 4.640 -0.005 0.000 0.221 67 D C 1.486 177.787 176.300 0.001 0.000 1.072 67 D CA -0.145 53.860 54.000 0.009 0.000 0.850 67 D CB 0.063 40.870 40.800 0.012 0.000 0.922 67 D HN 0.293 nan 8.370 nan 0.000 0.516 68 I N 0.635 121.219 120.570 0.024 0.000 2.208 68 I HA -0.156 4.011 4.170 -0.005 0.000 0.245 68 I C 2.396 178.492 176.117 -0.036 0.000 1.097 68 I CA 1.144 62.457 61.300 0.022 0.000 1.363 68 I CB -1.195 36.842 38.000 0.062 0.000 1.051 68 I HN 0.040 nan 8.210 nan 0.000 0.413 69 G N 1.221 109.967 108.800 -0.091 0.000 2.433 69 G HA2 -0.189 3.767 3.960 -0.005 0.000 0.216 69 G HA3 -0.189 3.767 3.960 -0.005 0.000 0.216 69 G C 1.770 176.409 174.900 -0.435 0.000 1.186 69 G CA 1.545 46.498 45.100 -0.244 0.000 0.779 69 G HN 0.382 nan 8.290 nan 0.000 0.543 70 V N -0.639 119.087 119.914 -0.314 0.000 2.626 70 V HA -0.038 4.079 4.120 -0.005 0.000 0.252 70 V C 2.580 178.625 176.094 -0.082 0.000 1.067 70 V CA 1.575 63.740 62.300 -0.226 0.000 1.081 70 V CB -0.655 31.115 31.823 -0.090 0.000 0.686 70 V HN 0.214 nan 8.190 nan 0.000 0.468 71 L N 0.941 122.129 121.223 -0.058 0.000 2.046 71 L HA -0.145 4.192 4.340 -0.005 0.000 0.208 71 L C 2.604 179.469 176.870 -0.008 0.000 1.077 71 L CA 2.116 56.950 54.840 -0.011 0.000 0.747 71 L CB -0.900 41.165 42.059 0.010 0.000 0.896 71 L HN 0.379 nan 8.230 nan 0.000 0.432 72 Q N -1.679 118.107 119.800 -0.023 0.000 2.084 72 Q HA -0.226 4.111 4.340 -0.005 0.000 0.202 72 Q C 2.134 178.131 176.000 -0.004 0.000 0.978 72 Q CA 1.936 57.736 55.803 -0.005 0.000 0.844 72 Q CB -0.337 28.440 28.738 0.066 0.000 0.898 72 Q HN 0.505 nan 8.270 nan 0.000 0.426 73 Y N 0.071 120.304 120.300 -0.111 0.000 2.224 73 Y HA -0.130 4.416 4.550 -0.006 0.000 0.289 73 Y C 2.380 178.191 175.900 -0.148 0.000 1.146 73 Y CA 0.635 58.648 58.100 -0.146 0.000 1.182 73 Y CB -1.138 37.284 38.460 -0.063 0.000 0.983 73 Y HN 0.141 nan 8.280 nan 0.000 0.524 74 A N 0.474 123.333 122.820 0.066 0.000 1.902 74 A HA -0.187 4.130 4.320 -0.005 0.000 0.217 74 A C 2.418 179.982 177.584 -0.034 0.000 1.181 74 A CA 1.447 53.492 52.037 0.012 0.000 0.623 74 A CB -0.372 18.637 19.000 0.016 0.000 0.818 74 A HN 0.206 nan 8.150 nan 0.000 0.443 75 R N -0.629 119.841 120.500 -0.050 0.000 2.075 75 R HA -0.050 4.287 4.340 -0.005 0.000 0.232 75 R C 2.218 178.419 176.300 -0.164 0.000 1.126 75 R CA 1.328 57.393 56.100 -0.058 0.000 0.963 75 R CB -1.320 28.977 30.300 -0.005 0.000 0.858 75 R HN 0.653 nan 8.270 nan 0.000 0.435 76 L N 0.655 121.634 121.223 -0.407 0.000 2.017 76 L HA -0.126 4.211 4.340 -0.005 0.000 0.208 76 L C 2.237 178.922 176.870 -0.309 0.000 1.073 76 L CA 1.450 55.843 54.840 -0.746 0.000 0.745 76 L CB -0.209 41.271 42.059 -0.965 0.000 0.894 76 L HN 0.046 nan 8.230 nan 0.000 0.432 77 I N -0.582 119.870 120.570 -0.197 0.000 2.252 77 I HA -0.265 3.901 4.170 -0.005 0.000 0.245 77 I C 2.372 178.447 176.117 -0.069 0.000 1.102 77 I CA 1.615 62.846 61.300 -0.114 0.000 1.385 77 I CB -0.534 37.419 38.000 -0.079 0.000 1.064 77 I HN 0.277 nan 8.210 nan 0.000 0.414 78 T N -0.093 114.428 114.554 -0.056 0.000 2.746 78 T HA -0.159 4.188 4.350 -0.005 0.000 0.267 78 T C 2.141 176.831 174.700 -0.016 0.000 1.039 78 T CA 1.742 63.826 62.100 -0.027 0.000 1.142 78 T CB -0.197 68.661 68.868 -0.016 0.000 0.866 78 T HN 0.249 nan 8.240 nan 0.000 0.444 79 S N 1.173 116.863 115.700 -0.016 0.000 2.370 79 S HA -0.065 4.401 4.470 -0.005 0.000 0.226 79 S C 2.529 177.137 174.600 0.014 0.000 1.033 79 S CA 1.051 59.262 58.200 0.018 0.000 1.011 79 S CB -0.494 62.747 63.200 0.068 0.000 0.852 79 S HN 0.604 nan 8.310 nan 0.000 0.457 80 A N 0.990 123.806 122.820 -0.006 0.000 1.929 80 A HA -0.072 4.245 4.320 -0.005 0.000 0.216 80 A C 2.331 179.912 177.584 -0.006 0.000 1.176 80 A CA 1.962 53.997 52.037 -0.003 0.000 0.628 80 A CB -0.801 18.186 19.000 -0.022 0.000 0.816 80 A HN 0.631 nan 8.150 nan 0.000 0.444 81 T N -4.327 110.220 114.554 -0.012 0.000 2.990 81 T HA 0.249 4.595 4.350 -0.005 0.000 0.249 81 T C 1.455 176.153 174.700 -0.004 0.000 1.039 81 T CA 0.759 62.853 62.100 -0.010 0.000 1.036 81 T CB 0.131 68.989 68.868 -0.016 0.000 0.994 81 T HN 0.413 nan 8.240 nan 0.000 0.489 82 K N 0.501 120.900 120.400 -0.002 0.000 2.425 82 K HA 0.520 4.837 4.320 -0.005 0.000 0.201 82 K C 0.449 177.053 176.600 0.007 0.000 1.128 82 K CA 0.136 56.424 56.287 0.002 0.000 1.000 82 K CB 1.480 33.980 32.500 0.001 0.000 0.961 82 K HN 0.456 nan 8.250 nan 0.000 0.555 83 G N 1.831 110.637 108.800 0.010 0.000 2.521 83 G HA2 -0.143 3.814 3.960 -0.005 0.000 0.589 83 G HA3 -0.143 3.814 3.960 -0.005 0.000 0.589 83 G C -1.569 173.344 174.900 0.022 0.000 1.501 83 G CA -0.955 44.154 45.100 0.015 0.000 0.887 83 G HN 0.031 nan 8.290 nan 0.000 0.654 84 Q N 1.141 120.957 119.800 0.027 0.000 2.255 84 Q HA 0.307 4.644 4.340 -0.005 0.000 0.280 84 Q C 0.212 176.235 176.000 0.038 0.000 1.068 84 Q CA 0.156 55.981 55.803 0.038 0.000 0.911 84 Q CB 0.327 29.086 28.738 0.036 0.000 1.157 84 Q HN 0.517 nan 8.270 nan 0.000 0.380 85 L N 6.623 127.875 121.223 0.048 0.000 2.379 85 L HA 0.490 4.827 4.340 -0.005 0.000 0.269 85 L C -1.867 175.032 176.870 0.049 0.000 1.084 85 L CA -2.231 52.636 54.840 0.045 0.000 0.802 85 L CB 0.776 42.862 42.059 0.046 0.000 1.175 85 L HN 0.623 nan 8.230 nan 0.000 0.448 86 P HA 0.021 nan 4.420 nan 0.000 0.272 86 P C -0.756 176.572 177.300 0.046 0.000 1.230 86 P CA -0.440 62.685 63.100 0.043 0.000 0.788 86 P CB 0.541 32.268 31.700 0.046 0.000 0.949 87 E N 0.880 121.103 120.200 0.038 0.000 2.465 87 E HA 0.026 4.373 4.350 -0.005 0.000 0.260 87 E C -0.687 175.941 176.600 0.047 0.000 0.980 87 E CA -0.431 55.990 56.400 0.034 0.000 0.927 87 E CB 0.170 29.879 29.700 0.015 0.000 0.934 87 E HN 0.235 nan 8.360 nan 0.000 0.459 88 L N 8.455 129.709 121.223 0.051 0.000 2.278 88 L HA 0.347 4.684 4.340 -0.005 0.000 0.287 88 L C -2.327 174.569 176.870 0.043 0.000 1.072 88 L CA -1.982 52.892 54.840 0.056 0.000 0.819 88 L CB 0.974 43.067 42.059 0.057 0.000 1.176 88 L HN 0.406 nan 8.230 nan 0.000 0.435 89 P HA 0.243 nan 4.420 nan 0.000 0.280 89 P C -0.960 176.336 177.300 -0.007 0.000 1.244 89 P CA 0.040 63.114 63.100 -0.044 0.000 0.784 89 P CB 0.958 32.634 31.700 -0.041 0.000 0.913 90 I N 4.129 124.643 120.570 -0.095 0.000 2.411 90 I HA 0.275 4.442 4.170 -0.005 0.000 0.284 90 I C -0.289 175.840 176.117 0.020 0.000 1.012 90 I CA -0.936 60.392 61.300 0.047 0.000 1.119 90 I CB 1.074 39.102 38.000 0.047 0.000 1.261 90 I HN 0.263 nan 8.210 nan 0.000 0.448 91 Y N 4.485 124.922 120.300 0.229 0.000 2.327 91 Y HA 0.648 5.195 4.550 -0.005 0.000 0.336 91 Y C 0.915 177.036 175.900 0.368 0.000 1.035 91 Y CA -0.272 58.026 58.100 0.330 0.000 1.165 91 Y CB 1.674 40.364 38.460 0.385 0.000 1.181 91 Y HN 0.607 nan 8.280 nan 0.000 0.494 92 G N 1.142 110.169 108.800 0.378 0.000 2.708 92 G HA2 0.433 4.389 3.960 -0.005 0.000 0.289 92 G HA3 0.433 4.389 3.960 -0.005 0.000 0.289 92 G C -1.783 172.801 174.900 -0.526 0.000 1.416 92 G CA -1.022 44.127 45.100 0.081 0.000 0.829 92 G HN 0.740 nan 8.290 nan 0.000 0.480 93 H N -2.184 116.531 119.070 -0.591 0.000 2.505 93 H HA 0.590 5.143 4.556 -0.006 0.000 0.355 93 H C 0.842 176.008 175.328 -0.271 0.000 1.179 93 H CA 0.118 55.803 56.048 -0.605 0.000 1.343 93 H CB 1.401 31.081 29.762 -0.137 0.000 1.501 93 H HN 0.468 nan 8.280 nan 0.000 0.569 94 T N -0.616 113.703 114.554 -0.391 0.000 3.176 94 T HA 0.131 4.478 4.350 -0.005 0.000 0.263 94 T C 0.427 174.913 174.700 -0.355 0.000 1.021 94 T CA -0.394 61.369 62.100 -0.563 0.000 0.905 94 T CB -0.675 67.682 68.868 -0.851 0.000 1.057 94 T HN 0.446 nan 8.240 nan 0.000 0.558 95 F N 1.776 121.896 119.950 0.283 0.000 2.558 95 F HA 0.264 4.788 4.527 -0.006 0.000 0.298 95 F C 1.120 177.003 175.800 0.138 0.000 1.119 95 F CA -0.137 57.960 58.000 0.161 0.000 1.451 95 F CB 0.077 39.115 39.000 0.064 0.000 1.091 95 F HN 0.235 nan 8.300 nan 0.000 0.563 96 D N 0.168 120.738 120.400 0.283 0.000 2.464 96 D HA 0.112 4.749 4.640 -0.005 0.000 0.243 96 D C 0.818 176.983 176.300 -0.224 0.000 1.104 96 D CA 0.013 54.015 54.000 0.003 0.000 0.883 96 D CB 0.604 41.383 40.800 -0.036 0.000 1.050 96 D HN 0.206 nan 8.370 nan 0.000 0.524 97 E N 1.880 121.961 120.200 -0.197 0.000 2.077 97 E HA -0.158 4.188 4.350 -0.005 0.000 0.193 97 E C 1.217 177.544 176.600 -0.455 0.000 0.989 97 E CA 0.972 57.158 56.400 -0.356 0.000 0.800 97 E CB 0.203 29.736 29.700 -0.279 0.000 0.746 97 E HN 0.574 nan 8.360 nan 0.000 0.452 98 N N -0.040 118.523 118.700 -0.228 0.000 2.084 98 N HA -0.137 4.600 4.740 -0.005 0.000 0.190 98 N C 2.019 177.402 175.510 -0.212 0.000 1.030 98 N CA 0.778 53.761 53.050 -0.112 0.000 0.849 98 N CB -0.195 38.264 38.487 -0.047 0.000 1.012 98 N HN 0.124 nan 8.380 nan 0.000 0.423 99 G N 0.772 109.310 108.800 -0.437 0.000 2.421 99 G HA2 -0.282 3.674 3.960 -0.005 0.000 0.216 99 G HA3 -0.282 3.674 3.960 -0.005 0.000 0.216 99 G C 1.279 175.780 174.900 -0.666 0.000 1.171 99 G CA 0.384 45.010 45.100 -0.791 0.000 0.775 99 G HN 0.266 nan 8.290 nan 0.000 0.543 100 F N 1.288 120.787 119.950 -0.751 0.000 2.134 100 F HA -0.066 4.458 4.527 -0.006 0.000 0.299 100 F C 2.626 178.346 175.800 -0.133 0.000 1.097 100 F CA 2.018 59.825 58.000 -0.323 0.000 1.264 100 F CB -0.513 38.298 39.000 -0.315 0.000 1.001 100 F HN 0.339 nan 8.300 nan 0.000 0.479 101 H N -1.125 117.853 119.070 -0.155 0.000 2.387 101 H HA -0.162 4.390 4.556 -0.006 0.000 0.299 101 H C 2.522 177.728 175.328 -0.203 0.000 1.099 101 H CA 1.203 57.144 56.048 -0.178 0.000 1.315 101 H CB -0.232 29.489 29.762 -0.067 0.000 1.380 101 H HN 0.363 nan 8.280 nan 0.000 0.513 102 S N 0.853 116.525 115.700 -0.046 0.000 2.469 102 S HA -0.092 4.375 4.470 -0.005 0.000 0.238 102 S C 1.868 176.438 174.600 -0.050 0.000 0.998 102 S CA 0.655 58.833 58.200 -0.036 0.000 0.957 102 S CB -0.416 62.776 63.200 -0.014 0.000 0.764 102 S HN 0.371 nan 8.310 nan 0.000 0.514 103 L N 0.899 122.042 121.223 -0.133 0.000 2.376 103 L HA 0.087 4.424 4.340 -0.005 0.000 0.219 103 L C 0.605 177.411 176.870 -0.107 0.000 1.133 103 L CA 0.486 55.253 54.840 -0.122 0.000 0.816 103 L CB -0.855 41.072 42.059 -0.221 0.000 0.933 103 L HN 0.258 nan 8.230 nan 0.000 0.449 104 T N -0.728 113.749 114.554 -0.129 0.000 2.744 104 T HA 0.202 4.549 4.350 -0.005 0.000 0.291 104 T C -0.569 174.156 174.700 0.041 0.000 0.957 104 T CA -0.093 61.970 62.100 -0.062 0.000 1.002 104 T CB 0.567 69.371 68.868 -0.106 0.000 0.919 104 T HN 0.167 nan 8.240 nan 0.000 0.468 105 H N 2.756 121.831 119.070 0.007 0.000 2.854 105 H HA 0.276 4.829 4.556 -0.005 0.000 0.275 105 H C 0.063 175.424 175.328 0.056 0.000 1.198 105 H CA -0.826 55.263 56.048 0.069 0.000 1.489 105 H CB 0.519 30.367 29.762 0.143 0.000 1.519 105 H HN 0.709 nan 8.280 nan 0.000 0.503 106 E N 4.863 125.171 120.200 0.179 0.000 2.360 106 E HA 0.095 4.442 4.350 -0.005 0.000 0.269 106 E C -2.080 174.478 176.600 -0.069 0.000 1.022 106 E CA -1.844 54.572 56.400 0.027 0.000 0.887 106 E CB 1.347 31.039 29.700 -0.013 0.000 0.990 106 E HN 0.394 nan 8.360 nan 0.000 0.426 107 P HA 0.073 nan 4.420 nan 0.000 0.263 107 P C 0.051 177.154 177.300 -0.328 0.000 1.448 107 P CA 0.082 62.993 63.100 -0.314 0.000 0.983 107 P CB 0.157 31.696 31.700 -0.268 0.000 1.481 108 H N -0.070 119.013 119.070 0.020 0.000 2.415 108 H HA 0.098 4.650 4.556 -0.006 0.000 0.297 108 H C 0.946 176.274 175.328 0.000 0.000 1.048 108 H CA 1.339 57.376 56.048 -0.018 0.000 1.365 108 H CB -0.096 29.604 29.762 -0.104 0.000 1.421 108 H HN 0.243 nan 8.280 nan 0.000 0.533 109 T N -1.477 113.148 114.554 0.120 0.000 2.903 109 T HA 0.553 4.900 4.350 -0.005 0.000 0.299 109 T C -0.728 173.987 174.700 0.026 0.000 1.093 109 T CA -1.110 61.031 62.100 0.069 0.000 1.002 109 T CB 3.510 72.423 68.868 0.075 0.000 1.127 109 T HN 0.103 nan 8.240 nan 0.000 0.488 110 K N 1.088 121.475 120.400 -0.021 0.000 2.541 110 K HA 0.577 4.894 4.320 -0.005 0.000 0.250 110 K C 0.211 176.731 176.600 -0.133 0.000 0.950 110 K CA -0.733 55.515 56.287 -0.065 0.000 0.805 110 K CB 1.453 33.925 32.500 -0.047 0.000 1.166 110 K HN 1.014 nan 8.250 nan 0.000 0.430 111 G N 4.921 113.588 108.800 -0.223 0.000 2.343 111 G HA2 0.284 4.241 3.960 -0.005 0.000 0.254 111 G HA3 0.284 4.241 3.960 -0.005 0.000 0.254 111 G C -0.174 174.656 174.900 -0.117 0.000 1.277 111 G CA -0.301 44.569 45.100 -0.383 0.000 0.909 111 G HN 0.456 nan 8.290 nan 0.000 0.502 112 I N 4.570 125.123 120.570 -0.028 0.000 2.406 112 I HA 0.328 4.495 4.170 -0.005 0.000 0.290 112 I C -2.202 174.095 176.117 0.301 0.000 0.999 112 I CA -3.205 58.118 61.300 0.038 0.000 1.124 112 I CB 1.759 39.482 38.000 -0.461 0.000 1.289 112 I HN 0.280 nan 8.210 nan 0.000 0.441 113 P HA 0.205 nan 4.420 nan 0.000 0.275 113 P C -1.204 176.134 177.300 0.062 0.000 1.227 113 P CA 0.075 63.108 63.100 -0.111 0.000 0.781 113 P CB 0.431 31.904 31.700 -0.379 0.000 0.906 114 Y N -0.274 120.012 120.300 -0.024 0.000 2.457 114 Y HA 0.533 5.080 4.550 -0.005 0.000 0.333 114 Y C -0.261 175.464 175.900 -0.292 0.000 1.119 114 Y CA -1.651 56.387 58.100 -0.104 0.000 1.143 114 Y CB 0.790 39.159 38.460 -0.151 0.000 1.230 114 Y HN 0.352 nan 8.280 nan 0.000 0.469 115 N N 4.089 122.799 118.700 0.017 0.000 2.501 115 N HA 0.317 5.053 4.740 -0.005 0.000 0.245 115 N C -2.077 173.377 175.510 -0.092 0.000 0.974 115 N CA -2.355 50.652 53.050 -0.071 0.000 0.941 115 N CB 1.393 39.870 38.487 -0.016 0.000 1.122 115 N HN 0.474 nan 8.380 nan 0.000 0.507 116 P HA -0.097 nan 4.420 nan 0.000 0.228 116 P C 0.010 177.322 177.300 0.019 0.000 1.151 116 P CA 1.116 64.029 63.100 -0.312 0.000 0.770 116 P CB 0.284 31.573 31.700 -0.685 0.000 0.786 117 E N -0.396 119.821 120.200 0.028 0.000 2.479 117 E HA 0.069 4.415 4.350 -0.005 0.000 0.193 117 E C 0.388 177.030 176.600 0.069 0.000 1.049 117 E CA 0.155 56.586 56.400 0.053 0.000 0.870 117 E CB 0.250 29.972 29.700 0.035 0.000 0.944 117 E HN 0.489 nan 8.360 nan 0.000 0.492 118 E N -0.074 120.187 120.200 0.101 0.000 2.393 118 E HA 0.319 4.665 4.350 -0.005 0.000 0.265 118 E C -0.840 175.844 176.600 0.140 0.000 0.941 118 E CA -0.692 55.766 56.400 0.097 0.000 0.801 118 E CB 1.958 31.704 29.700 0.076 0.000 1.313 118 E HN -0.182 nan 8.360 nan 0.000 0.435 119 T N 1.568 116.169 114.554 0.078 0.000 2.767 119 T HA 0.323 4.670 4.350 -0.005 0.000 0.288 119 T C -0.605 174.124 174.700 0.048 0.000 0.963 119 T CA -0.498 61.623 62.100 0.035 0.000 1.019 119 T CB 0.321 69.180 68.868 -0.015 0.000 0.923 119 T HN 0.150 nan 8.240 nan 0.000 0.468 120 L N 3.704 124.952 121.223 0.042 0.000 2.307 120 L HA 0.576 4.912 4.340 -0.005 0.000 0.282 120 L C -0.219 176.609 176.870 -0.069 0.000 1.051 120 L CA -0.424 54.439 54.840 0.039 0.000 0.804 120 L CB 1.503 43.633 42.059 0.118 0.000 1.197 120 L HN 0.499 nan 8.230 nan 0.000 0.431 121 Q N 4.581 124.349 119.800 -0.055 0.000 2.325 121 Q HA 0.594 4.931 4.340 -0.005 0.000 0.262 121 Q C -1.512 174.402 176.000 -0.142 0.000 0.968 121 Q CA 0.019 55.763 55.803 -0.099 0.000 0.877 121 Q CB 1.065 29.776 28.738 -0.045 0.000 1.253 121 Q HN 0.650 nan 8.270 nan 0.000 0.448 122 I N 4.822 125.262 120.570 -0.217 0.000 2.466 122 I HA 0.505 4.671 4.170 -0.005 0.000 0.279 122 I C 0.897 176.751 176.117 -0.439 0.000 1.033 122 I CA -0.482 60.683 61.300 -0.224 0.000 1.123 122 I CB 0.948 38.800 38.000 -0.246 0.000 1.237 122 I HN 0.911 nan 8.210 nan 0.000 0.460 123 G N 8.260 116.733 108.800 -0.544 0.000 2.622 123 G HA2 -0.265 3.692 3.960 -0.005 0.000 0.307 123 G HA3 -0.265 3.692 3.960 -0.005 0.000 0.307 123 G C -1.530 172.780 174.900 -0.983 0.000 1.226 123 G CA 0.378 44.875 45.100 -1.005 0.000 0.997 123 G HN 0.498 nan 8.290 nan 0.000 0.551 124 P HA 0.229 nan 4.420 nan 0.000 0.249 124 P C 0.114 176.495 177.300 -1.530 0.000 1.229 124 P CA 0.486 62.279 63.100 -2.178 0.000 0.788 124 P CB 0.025 30.549 31.700 -1.959 0.000 1.072 125 F N 0.508 119.993 119.950 -0.775 0.000 2.408 125 F HA 0.307 4.831 4.527 -0.005 0.000 0.344 125 F C 0.994 176.554 175.800 -0.401 0.000 1.112 125 F CA -0.433 57.263 58.000 -0.507 0.000 1.096 125 F CB 1.027 39.783 39.000 -0.406 0.000 1.129 125 F HN -0.298 nan 8.300 nan 0.000 0.486 126 S N 4.513 120.132 115.700 -0.135 0.000 2.451 126 S HA 0.713 5.180 4.470 -0.005 0.000 0.301 126 S C -0.466 174.018 174.600 -0.194 0.000 1.116 126 S CA -0.597 57.515 58.200 -0.148 0.000 1.093 126 S CB 0.800 63.929 63.200 -0.119 0.000 1.017 126 S HN 0.381 nan 8.310 nan 0.000 0.482 127 I N 2.790 123.199 120.570 -0.267 0.000 2.466 127 I HA 0.410 4.576 4.170 -0.005 0.000 0.289 127 I C 0.100 175.872 176.117 -0.575 0.000 1.026 127 I CA -0.494 60.528 61.300 -0.464 0.000 1.078 127 I CB 2.114 39.756 38.000 -0.596 0.000 1.249 127 I HN 0.648 nan 8.210 nan 0.000 0.429 128 S N 4.787 120.154 115.700 -0.555 0.000 2.704 128 S HA 0.812 5.279 4.470 -0.005 0.000 0.305 128 S C -0.910 173.376 174.600 -0.524 0.000 1.107 128 S CA -0.640 57.307 58.200 -0.422 0.000 0.993 128 S CB 1.871 65.022 63.200 -0.082 0.000 1.110 128 S HN 0.342 nan 8.310 nan 0.000 0.534 129 F N -0.189 119.824 119.950 0.105 0.000 2.588 129 F HA 0.719 5.243 4.527 -0.005 0.000 0.314 129 F C -0.733 174.939 175.800 -0.214 0.000 1.069 129 F CA -1.025 56.977 58.000 0.003 0.000 0.931 129 F CB 2.008 40.914 39.000 -0.156 0.000 1.260 129 F HN 0.561 nan 8.300 nan 0.000 0.465 130 L N 2.833 123.864 121.223 -0.320 0.000 2.376 130 L HA 0.473 4.809 4.340 -0.005 0.000 0.275 130 L C -0.589 176.114 176.870 -0.279 0.000 0.987 130 L CA -0.698 53.751 54.840 -0.652 0.000 0.828 130 L CB 1.556 42.610 42.059 -1.676 0.000 1.249 130 L HN 0.566 nan 8.230 nan 0.000 0.409 131 K N 3.059 123.348 120.400 -0.185 0.000 2.412 131 K HA 0.298 4.614 4.320 -0.005 0.000 0.284 131 K C -0.039 176.265 176.600 -0.494 0.000 1.046 131 K CA 0.157 56.202 56.287 -0.404 0.000 0.999 131 K CB 0.379 32.685 32.500 -0.323 0.000 0.941 131 K HN 0.842 nan 8.250 nan 0.000 0.474 132 T N -0.575 113.661 114.554 -0.530 0.000 2.849 132 T HA 0.347 4.694 4.350 -0.005 0.000 0.276 132 T C -0.090 174.421 174.700 -0.315 0.000 0.971 132 T CA -0.978 60.889 62.100 -0.388 0.000 0.949 132 T CB 1.302 69.983 68.868 -0.313 0.000 1.093 132 T HN 0.174 nan 8.240 nan 0.000 0.545 133 V N 2.302 122.101 119.914 -0.191 0.000 2.328 133 V HA 0.600 4.717 4.120 -0.005 0.000 0.278 133 V C -0.629 175.427 176.094 -0.063 0.000 1.021 133 V CA -0.342 61.874 62.300 -0.140 0.000 0.838 133 V CB 0.064 31.827 31.823 -0.100 0.000 0.999 133 V HN 1.108 nan 8.190 nan 0.000 0.447 134 H N 5.229 124.157 119.070 -0.237 0.000 3.068 134 H HA 0.396 4.949 4.556 -0.005 0.000 0.342 134 H C -2.416 172.802 175.328 -0.182 0.000 1.284 134 H CA -0.938 54.967 56.048 -0.238 0.000 1.181 134 H CB 2.497 32.055 29.762 -0.341 0.000 1.898 134 H HN 0.259 nan 8.280 nan 0.000 0.540 135 P HA -0.048 nan 4.420 nan 0.000 0.223 135 P C -0.377 176.818 177.300 -0.176 0.000 1.144 135 P CA 1.369 64.319 63.100 -0.251 0.000 0.783 135 P CB 0.194 31.774 31.700 -0.199 0.000 0.771 136 V N -6.442 113.333 119.914 -0.232 0.000 3.074 136 V HA 0.497 4.614 4.120 -0.005 0.000 0.314 136 V C -0.153 175.837 176.094 -0.174 0.000 1.117 136 V CA -1.001 61.202 62.300 -0.161 0.000 1.014 136 V CB 1.160 32.875 31.823 -0.180 0.000 1.057 136 V HN -0.316 nan 8.190 nan 0.000 0.438 137 T N 1.847 116.305 114.554 -0.161 0.000 2.908 137 T HA 0.318 4.664 4.350 -0.005 0.000 0.301 137 T C -0.237 174.241 174.700 -0.369 0.000 1.019 137 T CA 0.578 62.451 62.100 -0.379 0.000 1.152 137 T CB -0.015 68.579 68.868 -0.457 0.000 0.966 137 T HN 1.164 nan 8.240 nan 0.000 0.540 138 C N 4.595 123.474 119.300 -0.701 0.000 3.082 138 C HA 0.746 5.202 4.460 -0.005 0.000 0.324 138 C C -1.901 172.567 174.990 -0.870 0.000 1.210 138 C CA -1.115 57.562 59.018 -0.568 0.000 1.366 138 C CB 0.418 27.760 27.740 -0.664 0.000 1.756 138 C HN 0.833 nan 8.230 nan 0.000 0.485 139 F N 3.638 123.562 119.950 -0.043 0.000 2.518 139 F HA 0.677 5.200 4.527 -0.006 0.000 0.323 139 F C 0.743 176.549 175.800 0.011 0.000 1.129 139 F CA -0.108 57.891 58.000 -0.000 0.000 0.920 139 F CB 1.573 40.675 39.000 0.170 0.000 1.160 139 F HN 0.892 nan 8.300 nan 0.000 0.440 143 I N 4.093 124.522 120.570 -0.235 0.000 2.354 143 I HA 0.378 4.544 4.170 -0.005 0.000 0.292 143 I C 0.257 176.329 176.117 -0.075 0.000 0.989 143 I CA -0.553 60.612 61.300 -0.225 0.000 1.188 143 I CB 2.071 39.841 38.000 -0.383 0.000 1.342 143 I HN 0.626 nan 8.210 nan 0.000 0.457 144 T N 2.725 117.250 114.554 -0.048 0.000 2.907 144 T HA 0.898 5.245 4.350 -0.005 0.000 0.292 144 T C -0.771 173.919 174.700 -0.017 0.000 1.043 144 T CA -0.916 61.180 62.100 -0.007 0.000 1.003 144 T CB 2.216 71.049 68.868 -0.058 0.000 1.084 144 T HN 0.700 nan 8.240 nan 0.000 0.483 145 A N 1.193 123.995 122.820 -0.029 0.000 2.429 145 A HA 0.852 5.169 4.320 -0.005 0.000 0.289 145 A C 0.818 178.378 177.584 -0.039 0.000 1.043 145 A CA 0.058 51.982 52.037 -0.188 0.000 0.722 145 A CB 0.723 19.458 19.000 -0.443 0.000 1.243 145 A HN 2.303 nan 8.150 nan 0.000 0.415 146 G N 2.471 111.271 108.800 -0.000 0.000 2.622 146 G HA2 -0.347 3.610 3.960 -0.005 0.000 0.307 146 G HA3 -0.347 3.610 3.960 -0.005 0.000 0.307 146 G C 0.610 175.528 174.900 0.029 0.000 1.226 146 G CA 0.742 45.871 45.100 0.047 0.000 0.997 146 G HN 0.934 nan 8.290 nan 0.000 0.551 147 N N 2.328 121.054 118.700 0.044 0.000 2.336 147 N HA 0.145 4.882 4.740 -0.005 0.000 0.189 147 N C -0.112 175.432 175.510 0.057 0.000 1.113 147 N CA 0.589 53.661 53.050 0.037 0.000 0.858 147 N CB 0.029 38.537 38.487 0.035 0.000 0.970 147 N HN 0.492 nan 8.380 nan 0.000 0.471 148 D N 0.833 121.285 120.400 0.086 0.000 2.382 148 D HA 0.211 4.848 4.640 -0.005 0.000 0.245 148 D C 0.385 176.753 176.300 0.112 0.000 1.120 148 D CA 0.357 54.444 54.000 0.145 0.000 0.890 148 D CB 1.448 42.377 40.800 0.217 0.000 1.201 148 D HN 0.060 nan 8.370 nan 0.000 0.433 149 I N 1.283 121.928 120.570 0.125 0.000 2.468 149 I HA 0.211 4.377 4.170 -0.005 0.000 0.285 149 I C -0.794 175.347 176.117 0.040 0.000 1.039 149 I CA -0.840 60.483 61.300 0.037 0.000 1.074 149 I CB 1.952 39.931 38.000 -0.034 0.000 1.228 149 I HN -0.103 nan 8.210 nan 0.000 0.436 150 V N 6.931 126.861 119.914 0.027 0.000 2.448 150 V HA 0.454 4.570 4.120 -0.005 0.000 0.295 150 V C -0.122 175.959 176.094 -0.021 0.000 1.025 150 V CA -0.715 61.581 62.300 -0.008 0.000 0.859 150 V CB 2.294 34.195 31.823 0.131 0.000 0.988 150 V HN 0.390 nan 8.190 nan 0.000 0.431 151 V N 5.180 125.104 119.914 0.016 0.000 2.435 151 V HA 0.403 4.519 4.120 -0.005 0.000 0.290 151 V C -0.965 175.319 176.094 0.316 0.000 1.030 151 V CA -0.744 61.618 62.300 0.105 0.000 0.881 151 V CB 1.639 33.470 31.823 0.012 0.000 0.983 151 V HN 0.759 nan 8.190 nan 0.000 0.445 152 Y N 3.981 124.365 120.300 0.141 0.000 2.334 152 Y HA 0.368 4.914 4.550 -0.005 0.000 0.336 152 Y C 1.349 177.383 175.900 0.224 0.000 0.960 152 Y CA -0.882 57.271 58.100 0.088 0.000 1.164 152 Y CB 2.056 40.520 38.460 0.007 0.000 1.155 152 Y HN 0.709 nan 8.280 nan 0.000 0.478 153 S N 5.177 120.834 115.700 -0.072 0.000 2.481 153 S HA 0.207 4.673 4.470 -0.005 0.000 0.231 153 S C 1.406 175.807 174.600 -0.332 0.000 0.996 153 S CA 0.348 58.545 58.200 -0.005 0.000 0.942 153 S CB -0.707 62.366 63.200 -0.213 0.000 0.768 153 S HN 1.483 nan 8.310 nan 0.000 0.520 154 A N 1.593 123.760 122.820 -1.088 0.000 5.578 154 A HA -0.222 4.094 4.320 -0.005 0.000 0.312 154 A C -0.342 176.971 177.584 -0.453 0.000 1.861 154 A CA 1.428 52.968 52.037 -0.828 0.000 0.719 154 A CB -1.892 16.823 19.000 -0.474 0.000 1.323 154 A HN 0.590 nan 8.150 nan 0.000 0.387 155 D N 0.041 120.106 120.400 -0.560 0.000 2.256 155 D HA 0.730 5.367 4.640 -0.005 0.000 0.246 155 D C -0.388 175.562 176.300 -0.584 0.000 1.042 155 D CA 0.783 54.387 54.000 -0.659 0.000 0.841 155 D CB 1.616 41.704 40.800 -1.185 0.000 1.223 155 D HN 0.884 nan 8.370 nan 0.000 0.470 156 S N 0.069 115.606 115.700 -0.271 0.000 2.565 156 S HA 0.485 4.952 4.470 -0.005 0.000 0.274 156 S C -0.952 173.648 174.600 -0.001 0.000 1.144 156 S CA -0.740 57.406 58.200 -0.091 0.000 0.849 156 S CB 0.776 64.037 63.200 0.101 0.000 1.103 156 S HN 0.361 nan 8.310 nan 0.000 0.455 157 S N 2.153 117.869 115.700 0.028 0.000 2.645 157 S HA 0.514 4.981 4.470 -0.005 0.000 0.266 157 S C -0.348 174.322 174.600 0.116 0.000 1.258 157 S CA -0.502 57.740 58.200 0.070 0.000 0.990 157 S CB 0.194 63.426 63.200 0.053 0.000 0.967 157 S HN 0.782 nan 8.310 nan 0.000 0.556 158 Y N 1.925 122.244 120.300 0.031 0.000 2.620 158 Y HA 0.414 4.961 4.550 -0.006 0.000 0.330 158 Y C -0.014 175.943 175.900 0.095 0.000 1.186 158 Y CA -0.265 57.869 58.100 0.058 0.000 1.467 158 Y CB 0.002 38.475 38.460 0.022 0.000 1.262 158 Y HN 0.649 nan 8.280 nan 0.000 0.550 159 I N 5.832 126.054 120.570 -0.579 0.000 2.619 159 I HA 0.433 4.600 4.170 -0.005 0.000 0.292 159 I C -2.421 173.301 176.117 -0.659 0.000 1.100 159 I CA -2.569 58.453 61.300 -0.464 0.000 1.043 159 I CB 2.581 40.448 38.000 -0.222 0.000 1.239 159 I HN 0.302 nan 8.210 nan 0.000 0.420 160 P HA -0.089 nan 4.420 nan 0.000 0.225 160 P C 0.861 178.080 177.300 -0.135 0.000 1.148 160 P CA 1.160 64.140 63.100 -0.201 0.000 0.779 160 P CB 0.311 32.000 31.700 -0.018 0.000 0.780 161 E N -0.937 119.153 120.200 -0.184 0.000 2.333 161 E HA -0.118 4.228 4.350 -0.005 0.000 0.198 161 E C 1.479 177.967 176.600 -0.187 0.000 1.007 161 E CA 0.754 57.038 56.400 -0.193 0.000 0.845 161 E CB -1.009 28.523 29.700 -0.281 0.000 0.766 161 E HN 0.238 nan 8.360 nan 0.000 0.507 162 F N 0.113 119.949 119.950 -0.190 0.000 2.269 162 F HA -0.177 4.347 4.527 -0.006 0.000 0.301 162 F C 1.717 177.461 175.800 -0.092 0.000 1.082 162 F CA 0.598 58.526 58.000 -0.120 0.000 1.360 162 F CB -0.048 38.858 39.000 -0.158 0.000 1.041 162 F HN 0.086 nan 8.300 nan 0.000 0.512 163 I N 0.546 121.164 120.570 0.080 0.000 2.133 163 I HA -0.165 4.002 4.170 -0.005 0.000 0.238 163 I C -0.230 175.889 176.117 0.003 0.000 1.074 163 I CA 1.418 62.735 61.300 0.027 0.000 1.342 163 I CB -2.832 35.191 38.000 0.038 0.000 1.053 163 I HN 0.012 nan 8.210 nan 0.000 0.404 164 P HA -0.182 nan 4.420 nan 0.000 0.218 164 P C 2.010 179.324 177.300 0.024 0.000 1.149 164 P CA 1.267 64.372 63.100 0.008 0.000 0.817 164 P CB -0.214 31.493 31.700 0.012 0.000 0.785 165 F N 0.455 120.334 119.950 -0.118 0.000 2.186 165 F HA -0.110 4.414 4.527 -0.005 0.000 0.299 165 F C 1.574 177.293 175.800 -0.134 0.000 1.090 165 F CA 1.562 59.482 58.000 -0.133 0.000 1.307 165 F CB -0.896 37.992 39.000 -0.186 0.000 1.019 165 F HN -0.149 nan 8.300 nan 0.000 0.489 166 T N -0.042 114.429 114.554 -0.139 0.000 3.107 166 T HA -0.005 4.342 4.350 -0.005 0.000 0.249 166 T C 0.656 175.190 174.700 -0.277 0.000 1.096 166 T CA -0.313 61.584 62.100 -0.339 0.000 1.012 166 T CB -0.322 68.210 68.868 -0.559 0.000 0.977 166 T HN 0.052 nan 8.240 nan 0.000 0.527 167 K N 2.540 122.832 120.400 -0.180 0.000 2.477 167 K HA -0.128 4.189 4.320 -0.005 0.000 0.275 167 K C -0.267 176.266 176.600 -0.111 0.000 1.054 167 K CA 0.589 56.804 56.287 -0.119 0.000 1.135 167 K CB 0.017 32.469 32.500 -0.080 0.000 0.854 167 K HN 0.070 nan 8.250 nan 0.000 0.484 168 D N 0.702 121.059 120.400 -0.073 0.000 3.012 168 D HA -0.204 4.433 4.640 -0.005 0.000 0.222 168 D C -0.390 175.891 176.300 -0.033 0.000 1.167 168 D CA 1.329 55.309 54.000 -0.032 0.000 0.854 168 D CB -1.431 39.357 40.800 -0.020 0.000 1.107 168 D HN 0.708 nan 8.370 nan 0.000 0.421 169 A N 0.520 123.292 122.820 -0.080 0.000 2.540 169 A HA 0.096 4.413 4.320 -0.005 0.000 0.239 169 A C 1.356 178.949 177.584 0.014 0.000 1.061 169 A CA 0.441 52.438 52.037 -0.067 0.000 0.758 169 A CB 0.458 19.378 19.000 -0.132 0.000 0.991 169 A HN 0.049 nan 8.150 nan 0.000 0.502 170 D N 0.171 120.609 120.400 0.064 0.000 2.149 170 D HA 0.000 4.637 4.640 -0.005 0.000 0.201 170 D C 0.140 176.476 176.300 0.060 0.000 0.972 170 D CA 1.355 55.462 54.000 0.179 0.000 0.835 170 D CB 0.042 41.068 40.800 0.376 0.000 0.966 170 D HN 0.361 nan 8.370 nan 0.000 0.476 171 L N -0.038 121.062 121.223 -0.205 0.000 2.436 171 L HA 0.377 4.714 4.340 -0.005 0.000 0.268 171 L C -1.873 174.910 176.870 -0.146 0.000 0.974 171 L CA -0.858 53.728 54.840 -0.424 0.000 0.826 171 L CB 2.251 43.544 42.059 -1.277 0.000 1.291 171 L HN -0.282 nan 8.230 nan 0.000 0.406 172 F N 6.580 126.377 119.950 -0.255 0.000 2.382 172 F HA 0.576 5.099 4.527 -0.006 0.000 0.361 172 F C -0.683 175.000 175.800 -0.196 0.000 1.109 172 F CA -1.481 56.403 58.000 -0.194 0.000 1.031 172 F CB 0.777 39.659 39.000 -0.196 0.000 1.234 172 F HN 0.329 nan 8.300 nan 0.000 0.445 173 I N 6.735 127.199 120.570 -0.177 0.000 2.281 173 I HA 0.171 4.338 4.170 -0.005 0.000 0.293 173 I C -0.366 175.483 176.117 -0.445 0.000 1.085 173 I CA -0.204 60.917 61.300 -0.298 0.000 1.257 173 I CB 0.461 38.323 38.000 -0.230 0.000 1.430 173 I HN 0.527 nan 8.210 nan 0.000 0.489 174 C N 6.572 125.459 119.300 -0.689 0.000 2.408 174 C HA 0.388 4.845 4.460 -0.005 0.000 0.321 174 C C 0.252 174.997 174.990 -0.408 0.000 1.245 174 C CA -0.638 57.891 59.018 -0.816 0.000 1.523 174 C CB 0.789 27.664 27.740 -1.442 0.000 2.178 174 C HN 0.893 nan 8.230 nan 0.000 0.488 175 E N 2.613 122.642 120.200 -0.284 0.000 2.442 175 E HA 0.203 4.549 4.350 -0.005 0.000 0.262 175 E C -0.436 176.053 176.600 -0.184 0.000 1.004 175 E CA -0.045 56.265 56.400 -0.150 0.000 0.928 175 E CB 0.385 29.973 29.700 -0.186 0.000 0.937 175 E HN 0.601 nan 8.360 nan 0.000 0.446 176 C N 5.591 124.811 119.300 -0.134 0.000 3.498 176 C HA 0.349 4.806 4.460 -0.005 0.000 0.218 176 C C -0.442 174.445 174.990 -0.172 0.000 1.284 176 C CA -0.762 58.157 59.018 -0.166 0.000 1.343 176 C CB -1.263 26.360 27.740 -0.196 0.000 1.825 176 C HN 0.833 nan 8.230 nan 0.000 0.518 180 A N 0.401 123.304 122.820 0.138 0.000 1.948 180 A HA -0.226 4.090 4.320 -0.005 0.000 0.220 180 A C 1.583 179.216 177.584 0.081 0.000 1.177 180 A CA 2.311 54.402 52.037 0.090 0.000 0.636 180 A CB -1.029 18.044 19.000 0.122 0.000 0.815 180 A HN 0.861 nan 8.150 nan 0.000 0.449 181 H N -0.850 118.280 119.070 0.100 0.000 2.547 181 H HA 0.193 4.746 4.556 -0.006 0.000 0.266 181 H C -0.085 175.288 175.328 0.074 0.000 0.988 181 H CA 0.518 56.607 56.048 0.069 0.000 1.147 181 H CB -0.215 29.576 29.762 0.049 0.000 1.365 181 H HN 0.584 nan 8.280 nan 0.000 0.589 182 Q N 1.299 120.963 119.800 -0.227 0.000 2.312 182 Q HA 0.180 4.517 4.340 -0.005 0.000 0.263 182 Q C -0.327 175.652 176.000 -0.034 0.000 0.995 182 Q CA -0.770 54.947 55.803 -0.142 0.000 0.853 182 Q CB 2.593 31.214 28.738 -0.195 0.000 1.300 182 Q HN 0.229 nan 8.270 nan 0.000 0.448 183 E N 1.099 121.304 120.200 0.007 0.000 2.344 183 E HA 0.151 4.498 4.350 -0.005 0.000 0.270 183 E C -0.618 176.004 176.600 0.038 0.000 1.021 183 E CA 0.167 56.581 56.400 0.023 0.000 0.887 183 E CB 1.321 31.040 29.700 0.032 0.000 0.997 183 E HN 0.828 nan 8.360 nan 0.000 0.429 184 A N 4.213 127.060 122.820 0.046 0.000 2.138 184 A HA 0.267 4.584 4.320 -0.005 0.000 0.203 184 A C 1.779 179.415 177.584 0.086 0.000 1.286 184 A CA 0.779 52.865 52.037 0.081 0.000 0.929 184 A CB -0.021 19.025 19.000 0.075 0.000 0.975 184 A HN 0.618 nan 8.150 nan 0.000 0.480 185 A N 0.884 123.741 122.820 0.062 0.000 1.902 185 A HA -0.140 4.177 4.320 -0.005 0.000 0.217 185 A C 1.994 179.596 177.584 0.028 0.000 1.181 185 A CA 1.833 53.902 52.037 0.053 0.000 0.623 185 A CB -0.485 18.548 19.000 0.055 0.000 0.818 185 A HN 0.438 nan 8.150 nan 0.000 0.443 186 K N -0.577 119.840 120.400 0.028 0.000 2.160 186 K HA -0.156 4.160 4.320 -0.005 0.000 0.206 186 K C 1.811 178.411 176.600 0.001 0.000 1.047 186 K CA 1.260 57.556 56.287 0.014 0.000 0.930 186 K CB -0.253 32.261 32.500 0.023 0.000 0.720 186 K HN 0.478 nan 8.250 nan 0.000 0.450 187 A N -0.166 122.665 122.820 0.018 0.000 2.275 187 A HA 0.233 4.550 4.320 -0.005 0.000 0.212 187 A C 1.130 178.622 177.584 -0.154 0.000 1.201 187 A CA 0.655 52.691 52.037 -0.001 0.000 0.843 187 A CB 0.074 19.154 19.000 0.134 0.000 0.873 187 A HN 0.373 nan 8.150 nan 0.000 0.492 188 G N -0.579 108.155 108.800 -0.111 0.000 2.182 188 G HA2 -0.199 3.758 3.960 -0.005 0.000 0.248 188 G HA3 -0.199 3.758 3.960 -0.005 0.000 0.248 188 G C -0.027 174.762 174.900 -0.185 0.000 1.042 188 G CA 0.495 45.526 45.100 -0.114 0.000 0.775 188 G HN 0.667 nan 8.290 nan 0.000 0.501 192 S N -0.330 115.324 115.700 -0.076 0.000 2.400 192 S HA -0.175 4.291 4.470 -0.005 0.000 0.232 192 S C 1.529 176.106 174.600 -0.037 0.000 1.025 192 S CA 2.109 60.271 58.200 -0.064 0.000 0.993 192 S CB -0.840 62.338 63.200 -0.037 0.000 0.808 192 S HN 0.631 nan 8.310 nan 0.000 0.478 193 T N 2.503 117.041 114.554 -0.026 0.000 2.708 193 T HA -0.090 4.256 4.350 -0.005 0.000 0.266 193 T C 1.762 176.427 174.700 -0.058 0.000 1.037 193 T CA 1.740 63.823 62.100 -0.028 0.000 1.146 193 T CB -0.401 68.449 68.868 -0.030 0.000 0.865 193 T HN 0.619 nan 8.240 nan 0.000 0.435 194 E N 0.392 120.544 120.200 -0.079 0.000 2.047 194 E HA -0.073 4.274 4.350 -0.005 0.000 0.191 194 E C 2.421 179.013 176.600 -0.014 0.000 0.987 194 E CA 0.855 57.191 56.400 -0.106 0.000 0.799 194 E CB -0.251 29.409 29.700 -0.066 0.000 0.752 194 E HN 0.208 nan 8.360 nan 0.000 0.449 195 V N 1.531 121.423 119.914 -0.037 0.000 2.287 195 V HA -0.301 3.816 4.120 -0.005 0.000 0.248 195 V C 2.356 178.423 176.094 -0.045 0.000 1.053 195 V CA 1.950 64.213 62.300 -0.062 0.000 1.027 195 V CB -0.785 30.943 31.823 -0.158 0.000 0.646 195 V HN 0.339 nan 8.190 nan 0.000 0.447 196 A N -0.433 122.360 122.820 -0.045 0.000 1.933 196 A HA -0.211 4.106 4.320 -0.005 0.000 0.218 196 A C 2.458 180.044 177.584 0.003 0.000 1.175 196 A CA 2.225 54.250 52.037 -0.019 0.000 0.628 196 A CB -0.656 18.380 19.000 0.059 0.000 0.814 196 A HN 0.524 nan 8.150 nan 0.000 0.444 197 S N -0.242 115.465 115.700 0.011 0.000 2.402 197 S HA -0.078 4.388 4.470 -0.005 0.000 0.229 197 S C 1.750 176.388 174.600 0.063 0.000 1.021 197 S CA 1.370 59.587 58.200 0.028 0.000 0.974 197 S CB -0.442 62.736 63.200 -0.037 0.000 0.800 197 S HN 0.574 nan 8.310 nan 0.000 0.484 198 I N 1.670 122.294 120.570 0.089 0.000 2.202 198 I HA -0.168 3.998 4.170 -0.005 0.000 0.242 198 I C 2.747 178.820 176.117 -0.073 0.000 1.091 198 I CA 1.027 62.368 61.300 0.068 0.000 1.368 198 I CB -0.566 37.495 38.000 0.101 0.000 1.058 198 I HN 0.253 nan 8.210 nan 0.000 0.410 199 A N 1.000 123.733 122.820 -0.146 0.000 1.883 199 A HA -0.296 4.021 4.320 -0.005 0.000 0.217 199 A C 2.399 179.810 177.584 -0.288 0.000 1.186 199 A CA 2.241 54.002 52.037 -0.461 0.000 0.624 199 A CB -0.610 17.694 19.000 -1.159 0.000 0.822 199 A HN 0.392 nan 8.150 nan 0.000 0.444 200 K N -0.613 119.777 120.400 -0.015 0.000 2.002 200 K HA -0.204 4.113 4.320 -0.005 0.000 0.209 200 K C 1.385 178.060 176.600 0.124 0.000 1.048 200 K CA 1.789 58.223 56.287 0.244 0.000 0.930 200 K CB -0.272 32.370 32.500 0.237 0.000 0.714 200 K HN 0.359 nan 8.250 nan 0.000 0.438 201 D N 0.228 120.668 120.400 0.066 0.000 2.178 201 D HA -0.118 4.519 4.640 -0.005 0.000 0.201 201 D C 1.485 177.798 176.300 0.021 0.000 0.980 201 D CA 1.337 55.368 54.000 0.051 0.000 0.842 201 D CB -0.065 40.771 40.800 0.061 0.000 0.948 201 D HN 0.391 nan 8.370 nan 0.000 0.472 202 A N 0.255 123.061 122.820 -0.022 0.000 2.251 202 A HA 0.026 4.343 4.320 -0.005 0.000 0.209 202 A C 0.735 178.299 177.584 -0.033 0.000 1.187 202 A CA 0.248 52.246 52.037 -0.064 0.000 0.823 202 A CB -0.372 18.524 19.000 -0.173 0.000 0.846 202 A HN 0.167 nan 8.150 nan 0.000 0.486 203 N N -0.723 117.998 118.700 0.034 0.000 2.714 203 N HA -0.146 4.590 4.740 -0.005 0.000 0.253 203 N C -0.060 175.507 175.510 0.096 0.000 1.024 203 N CA 0.789 53.898 53.050 0.099 0.000 0.726 203 N CB -2.095 36.433 38.487 0.068 0.000 0.908 203 N HN 0.934 nan 8.380 nan 0.000 0.542 204 V N -1.445 118.518 119.914 0.082 0.000 2.881 204 V HA 0.280 4.397 4.120 -0.005 0.000 0.303 204 V C 1.566 177.815 176.094 0.257 0.000 1.070 204 V CA 0.020 62.367 62.300 0.077 0.000 1.074 204 V CB 1.390 33.187 31.823 -0.042 0.000 1.012 204 V HN 0.296 nan 8.190 nan 0.000 0.482 205 K N 1.694 122.221 120.400 0.212 0.000 2.044 205 K HA 0.111 4.428 4.320 -0.005 0.000 0.204 205 K C 0.701 177.504 176.600 0.339 0.000 1.049 205 K CA 1.472 57.914 56.287 0.258 0.000 0.945 205 K CB 0.229 32.863 32.500 0.223 0.000 0.724 205 K HN 0.909 nan 8.250 nan 0.000 0.440 206 E N 0.736 121.106 120.200 0.283 0.000 2.292 206 E HA 0.245 4.592 4.350 -0.005 0.000 0.272 206 E C -1.910 174.767 176.600 0.128 0.000 0.881 206 E CA -0.680 55.889 56.400 0.282 0.000 0.754 206 E CB 1.529 31.409 29.700 0.299 0.000 1.201 206 E HN -0.096 nan 8.360 nan 0.000 0.425 207 L N 5.284 126.573 121.223 0.111 0.000 2.305 207 L HA 0.462 4.798 4.340 -0.005 0.000 0.284 207 L C -1.780 174.993 176.870 -0.161 0.000 1.013 207 L CA -0.711 54.085 54.840 -0.074 0.000 0.819 207 L CB 1.356 43.329 42.059 -0.144 0.000 1.227 207 L HN 0.578 nan 8.230 nan 0.000 0.417 208 L N 6.281 127.357 121.223 -0.244 0.000 2.276 208 L HA 0.512 4.849 4.340 -0.005 0.000 0.286 208 L C -1.132 175.559 176.870 -0.298 0.000 1.024 208 L CA -0.177 54.498 54.840 -0.275 0.000 0.826 208 L CB 1.010 42.922 42.059 -0.246 0.000 1.211 208 L HN 0.571 nan 8.230 nan 0.000 0.422 209 L N 5.339 126.401 121.223 -0.268 0.000 2.313 209 L HA 0.462 4.798 4.340 -0.005 0.000 0.282 209 L C 0.547 177.302 176.870 -0.192 0.000 1.092 209 L CA 0.124 54.820 54.840 -0.241 0.000 0.831 209 L CB 0.991 42.924 42.059 -0.210 0.000 1.159 209 L HN 0.707 nan 8.230 nan 0.000 0.442 210 T N 0.487 114.966 114.554 -0.125 0.000 2.669 210 T HA 0.264 4.611 4.350 -0.005 0.000 0.283 210 T C -0.088 174.674 174.700 0.103 0.000 1.019 210 T CA -0.326 61.780 62.100 0.009 0.000 1.039 210 T CB 0.780 69.727 68.868 0.132 0.000 1.374 210 T HN 0.754 nan 8.240 nan 0.000 0.523 211 H N 0.810 119.919 119.070 0.065 0.000 2.748 211 H HA -0.116 4.437 4.556 -0.006 0.000 0.322 211 H C -0.629 174.669 175.328 -0.050 0.000 1.208 211 H CA 0.507 56.583 56.048 0.046 0.000 1.151 211 H CB -1.339 28.480 29.762 0.096 0.000 1.505 211 H HN 0.338 nan 8.280 nan 0.000 0.429 212 L N 1.876 123.056 121.223 -0.071 0.000 2.452 212 L HA 0.260 4.597 4.340 -0.005 0.000 0.267 212 L C -1.388 175.442 176.870 -0.066 0.000 1.188 212 L CA -1.510 53.268 54.840 -0.104 0.000 0.821 212 L CB 0.426 42.354 42.059 -0.218 0.000 1.102 212 L HN 0.216 nan 8.230 nan 0.000 0.470 213 P HA 0.133 nan 4.420 nan 0.000 0.277 213 P C -0.711 176.549 177.300 -0.067 0.000 1.271 213 P CA -0.272 62.819 63.100 -0.014 0.000 0.795 213 P CB 0.726 32.442 31.700 0.027 0.000 1.101 214 H N -2.448 116.695 119.070 0.123 0.000 2.592 214 H HA 0.209 4.762 4.556 -0.005 0.000 0.279 214 H C 0.507 175.905 175.328 0.117 0.000 1.089 214 H CA 0.070 56.142 56.048 0.041 0.000 1.150 214 H CB -0.062 29.666 29.762 -0.057 0.000 1.575 214 H HN 0.402 nan 8.280 nan 0.000 0.547 215 T N -2.383 112.332 114.554 0.269 0.000 2.942 215 T HA 0.654 5.001 4.350 -0.005 0.000 0.289 215 T C 0.861 175.713 174.700 0.254 0.000 1.044 215 T CA -0.320 61.916 62.100 0.227 0.000 1.023 215 T CB 2.258 71.251 68.868 0.208 0.000 1.123 215 T HN 0.406 nan 8.240 nan 0.000 0.512 216 G N 1.676 110.542 108.800 0.111 0.000 2.698 216 G HA2 -0.161 3.796 3.960 -0.005 0.000 0.233 216 G HA3 -0.161 3.796 3.960 -0.005 0.000 0.233 216 G C -0.876 174.097 174.900 0.123 0.000 1.352 216 G CA -0.533 44.569 45.100 0.002 0.000 0.879 216 G HN 1.030 nan 8.290 nan 0.000 0.567 217 N N 1.575 120.335 118.700 0.099 0.000 2.558 217 N HA 0.432 5.169 4.740 -0.005 0.000 0.242 217 N C -1.836 173.838 175.510 0.275 0.000 0.979 217 N CA -1.306 51.837 53.050 0.155 0.000 0.931 217 N CB 1.835 40.369 38.487 0.079 0.000 1.122 217 N HN 0.134 nan 8.380 nan 0.000 0.508 218 P HA -0.119 nan 4.420 nan 0.000 0.221 218 P C 1.116 178.482 177.300 0.111 0.000 1.145 218 P CA 0.868 64.089 63.100 0.200 0.000 0.795 218 P CB 0.398 32.154 31.700 0.092 0.000 0.775 219 A N -0.035 122.836 122.820 0.085 0.000 2.024 219 A HA -0.232 4.085 4.320 -0.005 0.000 0.220 219 A C 1.852 179.476 177.584 0.067 0.000 1.164 219 A CA 1.898 53.957 52.037 0.036 0.000 0.643 219 A CB -1.230 17.782 19.000 0.019 0.000 0.806 219 A HN 0.112 nan 8.150 nan 0.000 0.451 220 D N 0.105 120.591 120.400 0.142 0.000 2.218 220 D HA -0.108 4.529 4.640 -0.005 0.000 0.204 220 D C 1.813 178.218 176.300 0.175 0.000 0.976 220 D CA 0.819 54.917 54.000 0.163 0.000 0.853 220 D CB -0.322 40.595 40.800 0.196 0.000 0.939 220 D HN 0.517 nan 8.370 nan 0.000 0.481 221 L N 0.138 121.454 121.223 0.155 0.000 2.079 221 L HA -0.162 4.175 4.340 -0.005 0.000 0.210 221 L C 2.451 179.323 176.870 0.004 0.000 1.081 221 L CA 0.623 55.480 54.840 0.028 0.000 0.752 221 L CB -0.448 41.540 42.059 -0.118 0.000 0.896 221 L HN -0.034 nan 8.230 nan 0.000 0.433 222 V N -0.669 119.242 119.914 -0.006 0.000 2.307 222 V HA -0.258 3.859 4.120 -0.005 0.000 0.245 222 V C 2.552 178.654 176.094 0.012 0.000 1.045 222 V CA 2.323 64.612 62.300 -0.018 0.000 1.024 222 V CB -0.791 31.006 31.823 -0.044 0.000 0.651 222 V HN 0.471 nan 8.190 nan 0.000 0.449 223 T N -0.235 114.335 114.554 0.028 0.000 2.720 223 T HA -0.224 4.123 4.350 -0.005 0.000 0.268 223 T C 1.794 176.520 174.700 0.044 0.000 1.037 223 T CA 1.823 63.943 62.100 0.034 0.000 1.144 223 T CB -0.239 68.653 68.868 0.040 0.000 0.864 223 T HN 0.603 nan 8.240 nan 0.000 0.444 224 E N 1.072 121.308 120.200 0.059 0.000 2.047 224 E HA -0.013 4.334 4.350 -0.005 0.000 0.191 224 E C 2.586 179.216 176.600 0.050 0.000 0.987 224 E CA 0.966 57.404 56.400 0.063 0.000 0.799 224 E CB -0.239 29.514 29.700 0.088 0.000 0.752 224 E HN 0.471 nan 8.360 nan 0.000 0.449 225 A N 1.487 124.333 122.820 0.043 0.000 1.972 225 A HA -0.205 4.111 4.320 -0.005 0.000 0.219 225 A C 1.909 179.552 177.584 0.100 0.000 1.169 225 A CA 1.345 53.418 52.037 0.060 0.000 0.635 225 A CB -0.284 18.740 19.000 0.041 0.000 0.810 225 A HN 0.035 nan 8.150 nan 0.000 0.446 226 K N -0.485 119.958 120.400 0.071 0.000 2.280 226 K HA -0.124 4.193 4.320 -0.005 0.000 0.202 226 K C 1.939 178.563 176.600 0.041 0.000 1.047 226 K CA 1.083 57.402 56.287 0.052 0.000 0.942 226 K CB -0.045 32.469 32.500 0.024 0.000 0.739 226 K HN 0.415 nan 8.250 nan 0.000 0.457 227 Q N 0.018 119.845 119.800 0.045 0.000 2.291 227 Q HA -0.078 4.259 4.340 -0.005 0.000 0.206 227 Q C 1.772 177.799 176.000 0.044 0.000 0.976 227 Q CA 1.239 57.064 55.803 0.036 0.000 0.875 227 Q CB 0.080 28.839 28.738 0.035 0.000 0.927 227 Q HN 0.428 nan 8.270 nan 0.000 0.450 228 I N -1.995 118.619 120.570 0.073 0.000 3.443 228 I HA 0.055 4.222 4.170 -0.005 0.000 0.277 228 I C 0.207 176.420 176.117 0.159 0.000 1.169 228 I CA -0.073 61.284 61.300 0.095 0.000 1.419 228 I CB 0.540 38.593 38.000 0.089 0.000 1.331 228 I HN -0.065 nan 8.210 nan 0.000 0.458 229 F N 0.723 120.680 119.950 0.013 0.000 2.427 229 F HA 0.396 4.919 4.527 -0.006 0.000 0.346 229 F C 0.835 176.649 175.800 0.022 0.000 1.120 229 F CA -0.575 57.438 58.000 0.021 0.000 1.033 229 F CB 1.472 40.487 39.000 0.024 0.000 1.126 229 F HN -0.272 nan 8.300 nan 0.000 0.462 230 S N 3.381 118.724 115.700 -0.595 0.000 2.557 230 S HA 0.271 4.737 4.470 -0.005 0.000 0.223 230 S C 0.781 174.990 174.600 -0.651 0.000 0.969 230 S CA 0.016 57.935 58.200 -0.468 0.000 0.927 230 S CB -0.155 62.911 63.200 -0.224 0.000 0.806 230 S HN 0.881 nan 8.310 nan 0.000 0.489 231 G N 0.261 108.193 108.800 -1.447 0.000 2.525 231 G HA2 0.346 4.303 3.960 -0.005 0.000 0.287 231 G HA3 0.346 4.303 3.960 -0.005 0.000 0.287 231 G C -0.646 174.090 174.900 -0.274 0.000 1.350 231 G CA -0.517 44.094 45.100 -0.814 0.000 1.039 231 G HN 0.381 nan 8.290 nan 0.000 0.513 232 H N -0.851 118.211 119.070 -0.012 0.000 2.803 232 H HA 0.371 4.924 4.556 -0.005 0.000 0.330 232 H C -0.018 175.427 175.328 0.195 0.000 1.057 232 H CA -0.051 56.048 56.048 0.085 0.000 1.458 232 H CB 0.172 30.005 29.762 0.117 0.000 1.470 232 H HN 0.163 nan 8.280 nan 0.000 0.560 233 I N 4.784 125.194 120.570 -0.266 0.000 2.436 233 I HA 0.223 4.390 4.170 -0.005 0.000 0.289 233 I C -0.320 175.532 176.117 -0.442 0.000 1.010 233 I CA -0.518 60.658 61.300 -0.207 0.000 1.098 233 I CB 2.013 39.998 38.000 -0.025 0.000 1.266 233 I HN 0.515 nan 8.210 nan 0.000 0.434 234 T N 6.376 120.694 114.554 -0.393 0.000 2.841 234 T HA 0.461 4.808 4.350 -0.005 0.000 0.283 234 T C -0.628 173.867 174.700 -0.341 0.000 1.000 234 T CA -0.474 61.374 62.100 -0.421 0.000 0.977 234 T CB 1.953 70.477 68.868 -0.574 0.000 0.979 234 T HN 0.216 nan 8.240 nan 0.000 0.446 235 L N 3.554 124.603 121.223 -0.290 0.000 2.265 235 L HA 0.680 5.016 4.340 -0.005 0.000 0.288 235 L C 0.475 177.159 176.870 -0.310 0.000 1.058 235 L CA -0.330 54.352 54.840 -0.264 0.000 0.809 235 L CB 0.147 42.083 42.059 -0.205 0.000 1.179 235 L HN 0.823 nan 8.230 nan 0.000 0.429 236 A N 5.523 128.103 122.820 -0.400 0.000 2.531 236 A HA 0.400 4.717 4.320 -0.005 0.000 0.236 236 A C -0.267 176.740 177.584 -0.962 0.000 1.062 236 A CA 0.240 51.937 52.037 -0.566 0.000 0.760 236 A CB -0.355 18.414 19.000 -0.385 0.000 0.995 236 A HN 0.932 nan 8.150 nan 0.000 0.501 237 H N -0.344 118.137 119.070 -0.981 0.000 3.017 237 H HA 0.473 5.026 4.556 -0.006 0.000 0.346 237 H C -0.819 174.229 175.328 -0.466 0.000 1.286 237 H CA -0.654 54.757 56.048 -1.063 0.000 1.120 237 H CB 0.276 29.748 29.762 -0.483 0.000 1.860 237 H HN 0.444 nan 8.280 nan 0.000 0.542 238 S N 0.087 115.772 115.700 -0.025 0.000 2.544 238 S HA 0.309 4.775 4.470 -0.005 0.000 0.290 238 S C 1.405 176.087 174.600 0.137 0.000 1.276 238 S CA 0.963 59.280 58.200 0.196 0.000 1.075 238 S CB 0.056 63.453 63.200 0.329 0.000 0.849 238 S HN 1.105 nan 8.310 nan 0.000 0.494 239 G N 1.906 110.761 108.800 0.091 0.000 2.162 239 G HA2 -0.311 3.646 3.960 -0.005 0.000 0.260 239 G HA3 -0.311 3.646 3.960 -0.005 0.000 0.260 239 G C -0.051 174.805 174.900 -0.074 0.000 0.976 239 G CA 0.176 45.310 45.100 0.056 0.000 0.655 239 G HN 0.828 nan 8.290 nan 0.000 0.533 240 Y N 1.092 121.159 120.300 -0.388 0.000 2.721 240 Y HA 0.385 4.932 4.550 -0.005 0.000 0.329 240 Y C 0.375 176.151 175.900 -0.207 0.000 1.211 240 Y CA 0.071 57.918 58.100 -0.422 0.000 1.512 240 Y CB 0.643 38.636 38.460 -0.779 0.000 1.249 240 Y HN 0.186 nan 8.280 nan 0.000 0.549 241 V N 8.209 127.645 119.914 -0.798 0.000 2.417 241 V HA 0.183 4.300 4.120 -0.005 0.000 0.291 241 V C -0.856 174.760 176.094 -0.795 0.000 1.024 241 V CA -0.929 60.987 62.300 -0.641 0.000 0.861 241 V CB 1.113 32.742 31.823 -0.322 0.000 0.985 241 V HN 0.847 nan 8.190 nan 0.000 0.436 242 W N 5.167 126.055 121.300 -0.687 0.000 2.587 242 W HA 0.590 5.248 4.660 -0.003 0.000 0.324 242 W C -0.532 175.858 176.519 -0.215 0.000 1.040 242 W CA -0.506 56.606 57.345 -0.389 0.000 1.222 242 W CB 1.448 30.774 29.460 -0.222 0.000 1.381 242 W HN 0.571 nan 8.180 nan 0.000 0.483 243 N N 3.358 121.537 118.700 -0.868 0.000 2.372 243 N HA 0.371 5.108 4.740 -0.005 0.000 0.291 243 N C -0.273 174.398 175.510 -1.398 0.000 1.024 243 N CA -0.622 51.931 53.050 -0.828 0.000 0.873 243 N CB 1.832 40.047 38.487 -0.452 0.000 1.206 243 N HN 0.417 nan 8.380 nan 0.000 0.486 244 S N 0.000 115.003 115.700 -1.161 0.000 2.498 244 S HA 0.000 4.467 4.470 -0.005 0.000 0.327 244 S CA 0.000 57.680 58.200 -0.867 0.000 1.107 244 S CB 0.000 63.080 63.200 -0.200 0.000 0.593 244 S HN 0.000 nan 8.310 nan 0.000 0.517