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 2pae_1_A DATA FIRST_RESID 1 DATA SEQUENCE MENKVINFKK IIDSRGSLVA IEENKNIPFS IKRVYYIFDT KGEEPRGFNA DATA SEQUENCE HKKLEQVLVC LNGSCRVILD DGNIIQEITL DSPAVGLYVG PAVWHEMHDF DATA SEQUENCE SSDCVMMVLA SDYYDETDYI RQYDNFKKYI AKINLE 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 M HA 0.000 nan 4.480 nan 0.000 0.227 1 M C 0.000 176.292 176.300 -0.013 0.000 1.140 1 M CA 0.000 55.298 55.300 -0.004 0.000 0.988 1 M CB 0.000 32.608 32.600 0.013 0.000 1.302 2 E N -0.003 120.195 120.200 -0.004 0.000 2.526 2 E HA 0.199 4.549 4.350 0.001 0.000 0.208 2 E C -0.301 176.294 176.600 -0.009 0.000 0.997 2 E CA 0.488 56.882 56.400 -0.010 0.000 0.961 2 E CB 0.760 30.458 29.700 -0.003 0.000 1.030 2 E HN 0.660 nan 8.360 nan 0.000 0.483 3 N N -0.173 118.531 118.700 0.006 0.000 2.676 3 N HA 0.032 4.772 4.740 0.001 0.000 0.301 3 N C 1.035 176.582 175.510 0.061 0.000 0.746 3 N CA 0.266 53.328 53.050 0.020 0.000 1.211 3 N CB 0.181 38.699 38.487 0.052 0.000 1.549 3 N HN -0.117 nan 8.380 nan 0.000 1.309 4 K N 1.426 121.889 120.400 0.105 0.000 2.025 4 K HA 0.136 4.457 4.320 0.001 0.000 0.207 4 K C 0.621 177.280 176.600 0.098 0.000 1.049 4 K CA 0.599 56.979 56.287 0.155 0.000 0.933 4 K CB -0.437 32.137 32.500 0.124 0.000 0.714 4 K HN 0.004 nan 8.250 nan 0.000 0.438 5 V N 2.292 122.225 119.914 0.031 0.000 2.530 5 V HA 0.199 4.320 4.120 0.001 0.000 0.282 5 V C 0.163 176.207 176.094 -0.082 0.000 1.048 5 V CA -0.341 61.951 62.300 -0.014 0.000 0.997 5 V CB 0.764 32.574 31.823 -0.023 0.000 0.987 5 V HN 0.130 nan 8.190 nan 0.000 0.477 6 I N 5.010 125.484 120.570 -0.160 0.000 2.530 6 I HA 0.473 4.643 4.170 0.001 0.000 0.297 6 I C -0.351 175.471 176.117 -0.493 0.000 1.011 6 I CA -0.679 60.399 61.300 -0.370 0.000 1.107 6 I CB 1.990 39.651 38.000 -0.565 0.000 1.285 6 I HN 0.502 nan 8.210 nan 0.000 0.436 7 N N 5.776 124.177 118.700 -0.498 0.000 2.479 7 N HA 0.426 5.167 4.740 0.001 0.000 0.261 7 N C -1.134 174.128 175.510 -0.414 0.000 0.979 7 N CA -0.331 52.505 53.050 -0.357 0.000 0.930 7 N CB 1.606 39.995 38.487 -0.163 0.000 1.172 7 N HN 0.302 nan 8.380 nan 0.000 0.499 8 F N 0.790 120.728 119.950 -0.021 0.000 2.371 8 F HA 0.274 4.801 4.527 -0.000 0.000 0.329 8 F C 1.319 177.104 175.800 -0.024 0.000 1.107 8 F CA -0.834 57.150 58.000 -0.027 0.000 1.137 8 F CB 1.146 40.128 39.000 -0.030 0.000 1.214 8 F HN 0.163 nan 8.300 nan 0.000 0.536 9 K N 3.162 123.667 120.400 0.176 0.000 2.379 9 K HA 0.158 4.479 4.320 0.001 0.000 0.284 9 K C -0.626 176.027 176.600 0.087 0.000 1.044 9 K CA -0.484 55.856 56.287 0.088 0.000 0.974 9 K CB 0.619 33.151 32.500 0.055 0.000 0.962 9 K HN 0.680 nan 8.250 nan 0.000 0.474 10 K N 4.958 125.393 120.400 0.059 0.000 2.156 10 K HA 0.327 4.648 4.320 0.001 0.000 0.254 10 K C -0.894 175.717 176.600 0.019 0.000 0.950 10 K CA -0.826 55.484 56.287 0.039 0.000 0.849 10 K CB 0.957 33.481 32.500 0.042 0.000 1.100 10 K HN 0.466 nan 8.250 nan 0.000 0.434 11 I N 5.582 126.156 120.570 0.007 0.000 2.362 11 I HA 0.331 4.501 4.170 0.001 0.000 0.289 11 I C -0.365 175.751 176.117 -0.002 0.000 0.994 11 I CA -0.678 60.623 61.300 0.001 0.000 1.158 11 I CB 1.197 39.194 38.000 -0.004 0.000 1.315 11 I HN 0.631 nan 8.210 nan 0.000 0.451 12 I N 5.950 126.519 120.570 -0.001 0.000 2.389 12 I HA 0.351 4.521 4.170 0.001 0.000 0.288 12 I C -0.546 175.569 176.117 -0.004 0.000 0.999 12 I CA -0.541 60.757 61.300 -0.002 0.000 1.129 12 I CB 1.850 39.850 38.000 -0.000 0.000 1.288 12 I HN 0.516 nan 8.210 nan 0.000 0.444 13 D N 2.642 123.039 120.400 -0.005 0.000 2.758 13 D HA 0.252 4.892 4.640 0.001 0.000 0.279 13 D C 0.814 177.110 176.300 -0.006 0.000 1.111 13 D CA -0.506 53.491 54.000 -0.006 0.000 1.109 13 D CB 0.584 41.380 40.800 -0.007 0.000 1.428 13 D HN 0.353 nan 8.370 nan 0.000 0.586 14 S N -0.920 114.776 115.700 -0.006 0.000 2.442 14 S HA -0.158 4.312 4.470 0.001 0.000 0.236 14 S C 1.542 176.138 174.600 -0.007 0.000 1.007 14 S CA 0.724 58.921 58.200 -0.006 0.000 0.965 14 S CB -0.477 62.720 63.200 -0.005 0.000 0.773 14 S HN 0.467 nan 8.310 nan 0.000 0.504 15 R N 1.127 121.622 120.500 -0.008 0.000 2.210 15 R HA 0.446 4.786 4.340 0.001 0.000 0.203 15 R C 1.365 177.658 176.300 -0.011 0.000 1.010 15 R CA 0.543 56.637 56.100 -0.010 0.000 1.008 15 R CB 0.125 30.418 30.300 -0.012 0.000 0.923 15 R HN 0.539 nan 8.270 nan 0.000 0.469 16 G N -0.838 107.955 108.800 -0.011 0.000 2.403 16 G HA2 0.005 3.965 3.960 0.001 0.000 0.223 16 G HA3 0.005 3.965 3.960 0.001 0.000 0.223 16 G C -1.345 173.548 174.900 -0.011 0.000 1.287 16 G CA -0.614 44.479 45.100 -0.011 0.000 0.982 16 G HN 0.094 nan 8.290 nan 0.000 0.471 17 S N -0.814 114.878 115.700 -0.014 0.000 2.599 17 S HA 0.845 5.315 4.470 0.001 0.000 0.294 17 S C -0.979 173.609 174.600 -0.020 0.000 1.094 17 S CA -0.542 57.650 58.200 -0.012 0.000 0.931 17 S CB 2.177 65.373 63.200 -0.007 0.000 1.093 17 S HN 1.381 nan 8.310 nan 0.000 0.488 18 L N 1.627 122.838 121.223 -0.020 0.000 2.464 18 L HA 0.782 5.122 4.340 0.001 0.000 0.266 18 L C -1.844 175.007 176.870 -0.031 0.000 0.965 18 L CA -0.527 54.294 54.840 -0.031 0.000 0.833 18 L CB 1.581 43.622 42.059 -0.030 0.000 1.296 18 L HN 0.568 nan 8.230 nan 0.000 0.405 19 V N 3.306 123.187 119.914 -0.055 0.000 2.769 19 V HA 0.950 5.071 4.120 0.001 0.000 0.312 19 V C -0.244 175.777 176.094 -0.121 0.000 1.061 19 V CA -0.281 61.976 62.300 -0.073 0.000 0.931 19 V CB 1.715 33.493 31.823 -0.075 0.000 1.010 19 V HN 0.882 nan 8.190 nan 0.000 0.433 20 A N 4.733 127.474 122.820 -0.131 0.000 2.398 20 A HA 0.894 5.214 4.320 0.001 0.000 0.301 20 A C -1.100 176.362 177.584 -0.203 0.000 1.041 20 A CA -0.459 51.490 52.037 -0.147 0.000 0.711 20 A CB 1.112 20.063 19.000 -0.082 0.000 1.240 20 A HN 0.715 nan 8.150 nan 0.000 0.420 21 I N 1.677 122.098 120.570 -0.250 0.000 2.406 21 I HA 0.403 4.574 4.170 0.001 0.000 0.290 21 I C -0.460 175.569 176.117 -0.146 0.000 0.999 21 I CA -0.304 60.838 61.300 -0.263 0.000 1.124 21 I CB 2.017 39.773 38.000 -0.406 0.000 1.289 21 I HN 0.664 nan 8.210 nan 0.000 0.441 22 E N 5.917 126.058 120.200 -0.098 0.000 2.216 22 E HA 0.188 4.538 4.350 0.001 0.000 0.260 22 E C -0.812 175.734 176.600 -0.090 0.000 0.880 22 E CA -0.701 55.653 56.400 -0.076 0.000 0.765 22 E CB 2.118 31.788 29.700 -0.049 0.000 1.174 22 E HN 0.635 nan 8.360 nan 0.000 0.417 23 E N 2.882 123.023 120.200 -0.099 0.000 2.608 23 E HA -0.148 4.203 4.350 0.001 0.000 0.259 23 E C -0.500 176.041 176.600 -0.097 0.000 0.951 23 E CA 0.329 56.655 56.400 -0.124 0.000 0.945 23 E CB -0.178 29.476 29.700 -0.078 0.000 0.916 23 E HN 0.586 nan 8.360 nan 0.000 0.477 24 N N 2.223 120.844 118.700 -0.130 0.000 2.725 24 N HA -0.255 4.486 4.740 0.001 0.000 0.249 24 N C -0.422 175.051 175.510 -0.062 0.000 1.103 24 N CA 1.351 54.353 53.050 -0.079 0.000 0.707 24 N CB -0.502 37.964 38.487 -0.034 0.000 1.043 24 N HN 0.650 nan 8.380 nan 0.000 0.553 25 K N -0.910 119.448 120.400 -0.070 0.000 2.720 25 K HA 0.141 4.461 4.320 0.001 0.000 0.231 25 K C 0.897 177.476 176.600 -0.035 0.000 1.638 25 K CA 0.260 56.521 56.287 -0.043 0.000 0.935 25 K CB -0.062 32.418 32.500 -0.033 0.000 1.982 25 K HN 0.180 nan 8.250 nan 0.000 0.400 26 N N 2.248 120.942 118.700 -0.010 0.000 2.336 26 N HA 0.037 4.778 4.740 0.001 0.000 0.189 26 N C 0.304 175.844 175.510 0.049 0.000 1.113 26 N CA 0.111 53.193 53.050 0.053 0.000 0.858 26 N CB 0.242 38.830 38.487 0.168 0.000 0.970 26 N HN 0.365 nan 8.380 nan 0.000 0.471 27 I N -3.297 117.229 120.570 -0.073 0.000 2.607 27 I HA 0.425 4.595 4.170 0.001 0.000 0.290 27 I C -2.346 173.606 176.117 -0.276 0.000 1.129 27 I CA -2.258 58.920 61.300 -0.205 0.000 1.042 27 I CB 2.896 40.701 38.000 -0.326 0.000 1.242 27 I HN -0.369 nan 8.210 nan 0.000 0.421 28 P HA -0.059 nan 4.420 nan 0.000 0.226 28 P C -0.007 177.310 177.300 0.029 0.000 1.146 28 P CA 1.236 64.278 63.100 -0.098 0.000 0.773 28 P CB -0.305 31.330 31.700 -0.109 0.000 0.772 29 F N -2.758 117.199 119.950 0.012 0.000 2.712 29 F HA 0.746 5.274 4.527 0.001 0.000 0.367 29 F C 0.145 175.953 175.800 0.015 0.000 1.132 29 F CA -1.833 56.180 58.000 0.023 0.000 1.066 29 F CB 0.146 39.177 39.000 0.052 0.000 1.416 29 F HN -0.499 nan 8.300 nan 0.000 0.515 30 S N 0.795 116.675 115.700 0.300 0.000 2.475 30 S HA 0.501 4.971 4.470 0.001 0.000 0.281 30 S C -0.291 174.457 174.600 0.247 0.000 1.198 30 S CA -0.537 57.758 58.200 0.158 0.000 1.063 30 S CB 0.027 63.289 63.200 0.103 0.000 0.972 30 S HN 0.441 nan 8.310 nan 0.000 0.486 31 I N 4.444 125.082 120.570 0.114 0.000 2.471 31 I HA 0.166 4.337 4.170 0.001 0.000 0.286 31 I C 1.123 177.300 176.117 0.100 0.000 1.079 31 I CA 0.204 61.590 61.300 0.143 0.000 1.398 31 I CB 0.753 38.791 38.000 0.062 0.000 1.403 31 I HN 0.678 nan 8.210 nan 0.000 0.530 32 K N 4.566 125.025 120.400 0.098 0.000 2.380 32 K HA 0.260 4.580 4.320 0.001 0.000 0.200 32 K C 0.628 177.299 176.600 0.118 0.000 1.201 32 K CA -0.048 56.237 56.287 -0.003 0.000 0.916 32 K CB 0.778 33.121 32.500 -0.261 0.000 1.187 32 K HN 0.478 nan 8.250 nan 0.000 0.498 33 R N 0.516 121.116 120.500 0.166 0.000 2.795 33 R HA 0.474 4.814 4.340 0.001 0.000 0.275 33 R C -1.752 174.684 176.300 0.226 0.000 0.981 33 R CA -0.527 55.720 56.100 0.246 0.000 0.917 33 R CB 2.198 32.677 30.300 0.298 0.000 1.202 33 R HN -0.177 nan 8.270 nan 0.000 0.469 34 V N 4.780 124.837 119.914 0.237 0.000 2.509 34 V HA 0.334 4.454 4.120 0.001 0.000 0.289 34 V C -1.340 174.911 176.094 0.262 0.000 1.026 34 V CA -0.666 61.751 62.300 0.196 0.000 0.872 34 V CB 0.966 32.885 31.823 0.160 0.000 1.017 34 V HN 0.756 nan 8.190 nan 0.000 0.436 35 Y N 4.094 124.479 120.300 0.141 0.000 2.650 35 Y HA 0.962 5.512 4.550 0.000 0.000 0.331 35 Y C -0.889 175.122 175.900 0.184 0.000 1.082 35 Y CA -1.714 56.412 58.100 0.044 0.000 1.171 35 Y CB 1.709 40.145 38.460 -0.039 0.000 1.326 35 Y HN 0.590 nan 8.280 nan 0.000 0.513 36 Y N -0.937 119.528 120.300 0.275 0.000 2.552 36 Y HA 0.738 5.288 4.550 0.000 0.000 0.337 36 Y C -1.953 174.177 175.900 0.383 0.000 1.094 36 Y CA -2.027 56.192 58.100 0.198 0.000 1.028 36 Y CB 1.094 39.611 38.460 0.096 0.000 1.321 36 Y HN 0.564 nan 8.280 nan 0.000 0.456 37 I N 4.670 125.519 120.570 0.465 0.000 2.354 37 I HA 0.616 4.786 4.170 0.001 0.000 0.292 37 I C -0.762 175.611 176.117 0.426 0.000 0.989 37 I CA -0.520 60.967 61.300 0.311 0.000 1.188 37 I CB 0.890 38.980 38.000 0.150 0.000 1.342 37 I HN 0.680 nan 8.210 nan 0.000 0.457 38 F N 1.836 121.824 119.950 0.064 0.000 2.745 38 F HA 0.547 5.074 4.527 0.001 0.000 0.316 38 F C -0.543 175.261 175.800 0.007 0.000 1.155 38 F CA -1.325 56.711 58.000 0.061 0.000 0.937 38 F CB 0.889 39.958 39.000 0.115 0.000 1.361 38 F HN 0.253 nan 8.300 nan 0.000 0.472 39 D N 0.922 121.436 120.400 0.189 0.000 2.697 39 D HA -0.139 4.502 4.640 0.001 0.000 0.238 39 D C 0.100 176.353 176.300 -0.080 0.000 1.152 39 D CA 1.392 55.423 54.000 0.052 0.000 0.666 39 D CB -1.149 39.682 40.800 0.053 0.000 1.037 39 D HN 0.996 nan 8.370 nan 0.000 0.423 40 T N -1.690 112.822 114.554 -0.069 0.000 2.868 40 T HA 0.595 4.946 4.350 0.001 0.000 0.292 40 T C 0.421 175.084 174.700 -0.063 0.000 1.028 40 T CA -0.372 61.647 62.100 -0.135 0.000 1.059 40 T CB 2.357 71.096 68.868 -0.216 0.000 0.991 40 T HN 0.442 nan 8.240 nan 0.000 0.531 41 K N -0.178 120.175 120.400 -0.077 0.000 2.617 41 K HA 0.681 5.001 4.320 0.001 0.000 0.293 41 K C -0.044 176.543 176.600 -0.022 0.000 1.034 41 K CA -0.906 55.364 56.287 -0.028 0.000 0.884 41 K CB 0.888 33.367 32.500 -0.035 0.000 1.541 41 K HN 1.451 nan 8.250 nan 0.000 0.409 42 G N 0.487 109.289 108.800 0.003 0.000 2.795 42 G HA2 -0.190 3.771 3.960 0.001 0.000 0.664 42 G HA3 -0.190 3.771 3.960 0.001 0.000 0.664 42 G C -0.557 174.368 174.900 0.041 0.000 1.381 42 G CA -0.131 44.975 45.100 0.010 0.000 0.853 42 G HN 0.701 nan 8.290 nan 0.000 0.545 43 E N 0.210 120.434 120.200 0.041 0.000 2.569 43 E HA 0.284 4.635 4.350 0.001 0.000 0.205 43 E C -0.340 176.301 176.600 0.068 0.000 1.006 43 E CA -0.073 56.367 56.400 0.067 0.000 0.985 43 E CB 0.588 30.323 29.700 0.059 0.000 1.060 43 E HN 0.396 nan 8.360 nan 0.000 0.460 44 E N 2.071 122.298 120.200 0.045 0.000 2.145 44 E HA 0.222 4.572 4.350 0.001 0.000 0.270 44 E C -2.098 174.527 176.600 0.043 0.000 0.906 44 E CA -2.106 54.308 56.400 0.023 0.000 0.761 44 E CB 0.830 30.517 29.700 -0.021 0.000 1.116 44 E HN 0.001 nan 8.360 nan 0.000 0.408 45 P HA 0.218 nan 4.420 nan 0.000 0.280 45 P C -0.564 176.809 177.300 0.121 0.000 1.278 45 P CA -0.488 62.669 63.100 0.094 0.000 0.787 45 P CB 0.674 32.419 31.700 0.076 0.000 1.163 46 R N -2.213 118.412 120.500 0.208 0.000 2.836 46 R HA 0.566 4.907 4.340 0.001 0.000 0.269 46 R C 0.241 176.662 176.300 0.202 0.000 1.010 46 R CA 0.182 56.396 56.100 0.190 0.000 0.930 46 R CB 1.187 31.602 30.300 0.191 0.000 1.218 46 R HN 0.787 nan 8.270 nan 0.000 0.473 47 G N 1.135 110.003 108.800 0.114 0.000 2.754 47 G HA2 -0.188 3.772 3.960 0.001 0.000 0.241 47 G HA3 -0.188 3.772 3.960 0.001 0.000 0.241 47 G C -0.546 174.238 174.900 -0.194 0.000 1.281 47 G CA -0.123 44.888 45.100 -0.148 0.000 0.971 47 G HN 1.036 nan 8.290 nan 0.000 0.569 48 F N 0.825 120.377 119.950 -0.664 0.000 2.695 48 F HA -0.039 4.489 4.527 0.001 0.000 0.305 48 F C 0.639 175.570 175.800 -1.448 0.000 1.044 48 F CA 1.810 59.300 58.000 -0.850 0.000 1.049 48 F CB -1.647 37.256 39.000 -0.162 0.000 1.267 48 F HN 1.613 nan 8.300 nan 0.000 0.828 49 N N -0.549 116.904 118.700 -2.079 0.000 3.836 49 N HA 0.805 5.545 4.740 0.001 0.000 0.229 49 N C -1.404 173.467 175.510 -1.064 0.000 1.375 49 N CA -0.797 51.379 53.050 -1.456 0.000 0.838 49 N CB 0.914 39.067 38.487 -0.557 0.000 1.447 49 N HN 0.471 nan 8.380 nan 0.000 0.458 50 A N -0.889 121.599 122.820 -0.552 0.000 2.527 50 A HA 0.799 5.119 4.320 0.001 0.000 0.293 50 A C -1.598 175.683 177.584 -0.505 0.000 1.117 50 A CA -0.587 51.259 52.037 -0.320 0.000 0.723 50 A CB 1.250 20.193 19.000 -0.095 0.000 1.313 50 A HN 0.721 nan 8.150 nan 0.000 0.411 51 H N -0.016 118.980 119.070 -0.123 0.000 2.797 51 H HA 0.387 4.944 4.556 0.002 0.000 0.372 51 H C -0.072 175.186 175.328 -0.117 0.000 1.168 51 H CA -0.570 55.373 56.048 -0.176 0.000 1.163 51 H CB 2.221 31.851 29.762 -0.219 0.000 1.778 51 H HN 0.754 nan 8.280 nan 0.000 0.551 52 K N 0.420 120.813 120.400 -0.012 0.000 2.242 52 K HA 0.095 4.416 4.320 0.001 0.000 0.200 52 K C 0.903 177.539 176.600 0.060 0.000 1.050 52 K CA 0.522 56.797 56.287 -0.020 0.000 0.981 52 K CB 0.790 33.225 32.500 -0.109 0.000 0.795 52 K HN 0.233 nan 8.250 nan 0.000 0.477 53 K N 0.266 120.681 120.400 0.025 0.000 2.511 53 K HA 0.155 4.475 4.320 0.001 0.000 0.206 53 K C 0.235 176.783 176.600 -0.087 0.000 1.333 53 K CA -0.224 56.059 56.287 -0.008 0.000 0.957 53 K CB 0.222 32.717 32.500 -0.009 0.000 1.172 53 K HN -0.014 nan 8.250 nan 0.000 0.547 54 L N 3.978 125.113 121.223 -0.146 0.000 2.477 54 L HA 0.008 4.349 4.340 0.001 0.000 0.272 54 L C -0.338 176.311 176.870 -0.369 0.000 1.157 54 L CA 0.541 55.184 54.840 -0.329 0.000 0.889 54 L CB 0.116 41.795 42.059 -0.634 0.000 1.158 54 L HN 0.105 nan 8.230 nan 0.000 0.473 55 E N 4.916 124.833 120.200 -0.472 0.000 2.191 55 E HA 0.624 4.974 4.350 0.001 0.000 0.274 55 E C -1.127 175.005 176.600 -0.780 0.000 0.948 55 E CA -0.837 55.208 56.400 -0.592 0.000 0.802 55 E CB 1.393 30.773 29.700 -0.534 0.000 1.137 55 E HN 0.620 nan 8.360 nan 0.000 0.397 56 Q N 0.456 119.959 119.800 -0.494 0.000 2.511 56 Q HA 0.599 4.939 4.340 0.001 0.000 0.289 56 Q C -1.434 174.634 176.000 0.114 0.000 1.021 56 Q CA -1.038 54.670 55.803 -0.158 0.000 0.785 56 Q CB 2.714 31.342 28.738 -0.183 0.000 1.472 56 Q HN 0.298 nan 8.270 nan 0.000 0.411 57 V N 1.889 121.967 119.914 0.273 0.000 2.482 57 V HA 0.377 4.498 4.120 0.001 0.000 0.295 57 V C -1.169 174.993 176.094 0.114 0.000 1.026 57 V CA -0.639 61.818 62.300 0.261 0.000 0.856 57 V CB 1.303 33.334 31.823 0.346 0.000 1.001 57 V HN 0.512 nan 8.190 nan 0.000 0.424 58 L N 5.427 126.688 121.223 0.064 0.000 2.357 58 L HA 0.740 5.080 4.340 0.001 0.000 0.273 58 L C -0.161 176.749 176.870 0.068 0.000 1.080 58 L CA -0.074 54.781 54.840 0.026 0.000 0.803 58 L CB 1.825 43.885 42.059 0.001 0.000 1.174 58 L HN 0.433 nan 8.230 nan 0.000 0.443 59 V N 0.888 120.829 119.914 0.046 0.000 2.711 59 V HA 0.181 4.301 4.120 0.001 0.000 0.304 59 V C -0.827 175.294 176.094 0.045 0.000 1.097 59 V CA -0.810 61.527 62.300 0.062 0.000 0.906 59 V CB 1.948 33.798 31.823 0.044 0.000 1.015 59 V HN 0.853 nan 8.190 nan 0.000 0.427 60 C N 6.361 125.690 119.300 0.049 0.000 2.252 60 C HA 0.409 4.870 4.460 0.001 0.000 0.342 60 C C 1.708 176.720 174.990 0.036 0.000 1.110 60 C CA -0.275 58.771 59.018 0.047 0.000 1.581 60 C CB -1.553 26.207 27.740 0.034 0.000 2.087 60 C HN 0.916 nan 8.230 nan 0.000 0.500 61 L N 3.689 124.928 121.223 0.026 0.000 2.376 61 L HA 0.095 4.435 4.340 0.001 0.000 0.219 61 L C 0.829 177.703 176.870 0.007 0.000 1.133 61 L CA 0.815 55.653 54.840 -0.002 0.000 0.816 61 L CB -0.501 41.532 42.059 -0.043 0.000 0.933 61 L HN 0.753 nan 8.230 nan 0.000 0.449 62 N N -1.676 117.044 118.700 0.033 0.000 2.815 62 N HA 0.459 5.200 4.740 0.001 0.000 0.253 62 N C -0.192 175.352 175.510 0.058 0.000 1.202 62 N CA 0.515 53.586 53.050 0.036 0.000 0.925 62 N CB 1.284 39.790 38.487 0.030 0.000 1.622 62 N HN 0.103 nan 8.380 nan 0.000 0.497 63 G N 0.880 109.710 108.800 0.050 0.000 2.601 63 G HA2 0.037 3.998 3.960 0.001 0.000 0.252 63 G HA3 0.037 3.998 3.960 0.001 0.000 0.252 63 G C -0.623 174.306 174.900 0.048 0.000 1.294 63 G CA 0.190 45.326 45.100 0.059 0.000 0.912 63 G HN 1.755 nan 8.290 nan 0.000 0.574 64 S N -2.342 113.386 115.700 0.046 0.000 2.638 64 S HA 0.752 5.223 4.470 0.001 0.000 0.274 64 S C -0.601 173.976 174.600 -0.038 0.000 1.157 64 S CA 0.215 58.421 58.200 0.010 0.000 0.826 64 S CB 1.814 65.017 63.200 0.004 0.000 1.139 64 S HN 2.522 nan 8.310 nan 0.000 0.474 65 C N 0.742 119.979 119.300 -0.105 0.000 3.241 65 C HA 0.718 5.179 4.460 0.001 0.000 0.348 65 C C -1.248 173.641 174.990 -0.168 0.000 1.180 65 C CA -0.360 58.501 59.018 -0.261 0.000 1.273 65 C CB 1.351 28.800 27.740 -0.486 0.000 1.620 65 C HN 1.156 nan 8.230 nan 0.000 0.510 66 R N 3.305 123.713 120.500 -0.153 0.000 2.255 66 R HA 0.764 5.104 4.340 0.001 0.000 0.326 66 R C -1.361 174.924 176.300 -0.025 0.000 0.986 66 R CA -0.276 55.787 56.100 -0.062 0.000 0.847 66 R CB 1.313 31.600 30.300 -0.020 0.000 1.111 66 R HN 0.652 nan 8.270 nan 0.000 0.452 67 V N 6.671 126.575 119.914 -0.016 0.000 2.487 67 V HA 0.427 4.548 4.120 0.001 0.000 0.298 67 V C -0.248 175.861 176.094 0.025 0.000 1.028 67 V CA -0.757 61.556 62.300 0.021 0.000 0.860 67 V CB 1.788 33.608 31.823 -0.004 0.000 0.991 67 V HN 0.663 nan 8.190 nan 0.000 0.427 68 I N 5.424 126.020 120.570 0.044 0.000 2.377 68 I HA 0.453 4.624 4.170 0.001 0.000 0.293 68 I C -0.307 175.845 176.117 0.058 0.000 0.987 68 I CA -0.162 61.151 61.300 0.021 0.000 1.185 68 I CB 1.491 39.480 38.000 -0.019 0.000 1.341 68 I HN 0.325 nan 8.210 nan 0.000 0.455 69 L N 4.846 126.112 121.223 0.072 0.000 2.331 69 L HA 0.578 4.918 4.340 0.001 0.000 0.275 69 L C -0.996 175.964 176.870 0.150 0.000 1.022 69 L CA -0.531 54.372 54.840 0.106 0.000 0.812 69 L CB 1.828 43.930 42.059 0.072 0.000 1.257 69 L HN 0.570 nan 8.230 nan 0.000 0.435 70 D N 1.124 121.654 120.400 0.218 0.000 2.365 70 D HA 0.065 4.705 4.640 0.001 0.000 0.235 70 D C -0.254 176.284 176.300 0.396 0.000 1.368 70 D CA -0.439 53.727 54.000 0.277 0.000 1.001 70 D CB 1.078 42.048 40.800 0.284 0.000 1.364 70 D HN 0.523 nan 8.370 nan 0.000 0.577 71 D N 2.640 123.245 120.400 0.343 0.000 2.323 71 D HA 0.208 4.848 4.640 0.001 0.000 0.239 71 D C 1.477 178.010 176.300 0.388 0.000 1.129 71 D CA 0.536 54.764 54.000 0.381 0.000 0.865 71 D CB -0.078 40.854 40.800 0.220 0.000 0.913 71 D HN 0.672 nan 8.370 nan 0.000 0.517 72 G N 1.201 110.287 108.800 0.477 0.000 3.206 72 G HA2 -0.468 3.493 3.960 0.001 0.000 0.217 72 G HA3 -0.468 3.493 3.960 0.001 0.000 0.217 72 G C 1.007 175.989 174.900 0.137 0.000 1.350 72 G CA 0.313 45.541 45.100 0.214 0.000 0.836 72 G HN 0.512 nan 8.290 nan 0.000 0.548 73 N N 0.729 119.492 118.700 0.105 0.000 2.025 73 N HA 0.055 4.795 4.740 0.001 0.000 0.194 73 N C 0.868 176.429 175.510 0.086 0.000 1.069 73 N CA 1.350 54.444 53.050 0.072 0.000 0.855 73 N CB 0.000 38.524 38.487 0.062 0.000 1.054 73 N HN 0.545 nan 8.380 nan 0.000 0.427 74 I N 0.610 121.238 120.570 0.096 0.000 2.607 74 I HA 0.326 4.496 4.170 0.001 0.000 0.305 74 I C -0.481 175.697 176.117 0.102 0.000 0.995 74 I CA -0.635 60.715 61.300 0.084 0.000 1.148 74 I CB 2.139 40.180 38.000 0.068 0.000 1.323 74 I HN 0.174 nan 8.210 nan 0.000 0.461 75 I N 4.115 124.731 120.570 0.077 0.000 2.404 75 I HA 0.343 4.514 4.170 0.001 0.000 0.293 75 I C -0.805 175.344 176.117 0.053 0.000 0.992 75 I CA -0.483 60.861 61.300 0.074 0.000 1.149 75 I CB 1.518 39.549 38.000 0.050 0.000 1.315 75 I HN 0.516 nan 8.210 nan 0.000 0.446 76 Q N 5.468 125.301 119.800 0.056 0.000 2.347 76 Q HA 0.481 4.822 4.340 0.001 0.000 0.271 76 Q C -1.167 174.847 176.000 0.024 0.000 1.064 76 Q CA -0.810 55.015 55.803 0.037 0.000 0.800 76 Q CB 3.209 31.973 28.738 0.043 0.000 1.304 76 Q HN 0.516 nan 8.270 nan 0.000 0.438 77 E N 3.204 123.408 120.200 0.007 0.000 2.212 77 E HA 0.671 5.021 4.350 0.001 0.000 0.268 77 E C -1.525 175.070 176.600 -0.007 0.000 0.902 77 E CA -0.731 55.664 56.400 -0.009 0.000 0.779 77 E CB 1.614 31.294 29.700 -0.032 0.000 1.172 77 E HN 0.624 nan 8.360 nan 0.000 0.409 78 I N 3.025 123.589 120.570 -0.010 0.000 2.680 78 I HA 0.225 4.396 4.170 0.001 0.000 0.291 78 I C -1.293 174.814 176.117 -0.017 0.000 1.244 78 I CA -0.404 60.891 61.300 -0.009 0.000 1.042 78 I CB 2.438 40.438 38.000 -0.001 0.000 1.277 78 I HN 0.525 nan 8.210 nan 0.000 0.423 79 T N 7.953 122.497 114.554 -0.017 0.000 2.727 79 T HA 0.432 4.783 4.350 0.001 0.000 0.298 79 T C -0.013 174.677 174.700 -0.017 0.000 0.942 79 T CA -0.225 61.862 62.100 -0.022 0.000 0.997 79 T CB 0.136 68.994 68.868 -0.018 0.000 0.917 79 T HN 0.300 nan 8.240 nan 0.000 0.487 80 L N 4.735 125.944 121.223 -0.024 0.000 2.319 80 L HA 0.376 4.717 4.340 0.001 0.000 0.280 80 L C 0.707 177.575 176.870 -0.003 0.000 1.099 80 L CA -0.197 54.639 54.840 -0.008 0.000 0.828 80 L CB 0.565 42.621 42.059 -0.004 0.000 1.150 80 L HN 0.725 nan 8.230 nan 0.000 0.442 81 D N -0.274 120.132 120.400 0.011 0.000 2.583 81 D HA 0.033 4.674 4.640 0.001 0.000 0.282 81 D C -0.105 176.208 176.300 0.021 0.000 1.485 81 D CA -0.189 53.819 54.000 0.015 0.000 0.834 81 D CB 0.303 41.109 40.800 0.009 0.000 1.258 81 D HN 0.252 nan 8.370 nan 0.000 0.470 82 S N 0.398 116.115 115.700 0.029 0.000 2.614 82 S HA 0.566 5.037 4.470 0.001 0.000 0.288 82 S C -2.318 172.312 174.600 0.050 0.000 1.137 82 S CA -1.148 57.072 58.200 0.034 0.000 0.992 82 S CB 2.135 65.355 63.200 0.033 0.000 1.026 82 S HN -0.254 nan 8.310 nan 0.000 0.486 83 P HA 0.081 nan 4.420 nan 0.000 0.228 83 P C 0.923 178.274 177.300 0.084 0.000 1.151 83 P CA 0.822 63.946 63.100 0.039 0.000 0.770 83 P CB -0.005 31.698 31.700 0.005 0.000 0.786 84 A N -1.232 121.654 122.820 0.110 0.000 2.218 84 A HA 0.127 4.448 4.320 0.001 0.000 0.209 84 A C 0.856 178.634 177.584 0.324 0.000 1.168 84 A CA 0.375 52.531 52.037 0.198 0.000 0.804 84 A CB -0.144 18.930 19.000 0.122 0.000 0.834 84 A HN 0.040 nan 8.150 nan 0.000 0.482 85 V N 0.527 120.570 119.914 0.215 0.000 2.370 85 V HA 0.579 4.700 4.120 0.001 0.000 0.283 85 V C 0.656 176.878 176.094 0.213 0.000 1.023 85 V CA -0.188 62.190 62.300 0.131 0.000 0.857 85 V CB 1.204 33.055 31.823 0.047 0.000 0.985 85 V HN 0.374 nan 8.190 nan 0.000 0.443 86 G N 3.824 112.716 108.800 0.153 0.000 2.410 86 G HA2 0.643 4.603 3.960 0.001 0.000 0.330 86 G HA3 0.643 4.603 3.960 0.001 0.000 0.330 86 G C -1.453 173.503 174.900 0.093 0.000 1.142 86 G CA -0.528 44.741 45.100 0.282 0.000 0.902 86 G HN 0.576 nan 8.290 nan 0.000 0.491 87 L N 1.677 122.976 121.223 0.126 0.000 2.372 87 L HA 0.468 4.808 4.340 0.001 0.000 0.273 87 L C -1.177 175.772 176.870 0.131 0.000 0.989 87 L CA -1.088 53.807 54.840 0.092 0.000 0.841 87 L CB 1.384 43.469 42.059 0.042 0.000 1.225 87 L HN 0.546 nan 8.230 nan 0.000 0.414 88 Y N 5.157 125.479 120.300 0.038 0.000 2.436 88 Y HA 0.509 5.059 4.550 0.001 0.000 0.336 88 Y C -0.696 175.220 175.900 0.028 0.000 1.049 88 Y CA -0.258 57.882 58.100 0.066 0.000 1.294 88 Y CB 0.908 39.412 38.460 0.073 0.000 1.179 88 Y HN 0.341 nan 8.280 nan 0.000 0.520 89 V N 8.003 127.469 119.914 -0.747 0.000 2.284 89 V HA 0.429 4.550 4.120 0.001 0.000 0.274 89 V C 0.724 176.288 176.094 -0.884 0.000 1.023 89 V CA -0.429 61.479 62.300 -0.654 0.000 0.808 89 V CB 0.517 32.052 31.823 -0.481 0.000 1.035 89 V HN 1.046 nan 8.190 nan 0.000 0.445 90 G N 5.696 113.983 108.800 -0.855 0.000 2.588 90 G HA2 0.504 4.464 3.960 0.001 0.000 0.278 90 G HA3 0.504 4.464 3.960 0.001 0.000 0.278 90 G C -2.683 172.126 174.900 -0.152 0.000 1.307 90 G CA -1.151 43.675 45.100 -0.457 0.000 1.016 90 G HN 0.507 nan 8.290 nan 0.000 0.503 91 P HA 0.354 nan 4.420 nan 0.000 0.274 91 P C 0.288 177.689 177.300 0.168 0.000 1.231 91 P CA 1.138 64.277 63.100 0.065 0.000 0.790 91 P CB 1.366 33.116 31.700 0.084 0.000 0.951 92 A N 0.338 123.305 122.820 0.244 0.000 2.952 92 A HA -0.128 4.192 4.320 0.001 0.000 0.252 92 A C 0.124 178.007 177.584 0.497 0.000 1.323 92 A CA 0.817 53.120 52.037 0.443 0.000 0.957 92 A CB -2.425 16.853 19.000 0.464 0.000 1.130 92 A HN 0.317 nan 8.150 nan 0.000 0.799 93 V N 1.375 121.439 119.914 0.249 0.000 2.384 93 V HA 0.428 4.549 4.120 0.001 0.000 0.287 93 V C 0.492 176.617 176.094 0.051 0.000 1.020 93 V CA -0.559 61.849 62.300 0.180 0.000 0.850 93 V CB 1.518 33.391 31.823 0.083 0.000 0.987 93 V HN 0.562 nan 8.190 nan 0.000 0.436 94 W N 7.058 128.113 121.300 -0.408 0.000 2.218 94 W HA 0.477 5.137 4.660 0.001 0.000 0.326 94 W C -0.417 176.023 176.519 -0.131 0.000 1.276 94 W CA 0.051 57.094 57.345 -0.504 0.000 1.210 94 W CB 1.048 29.988 29.460 -0.867 0.000 1.143 94 W HN 0.907 nan 8.180 nan 0.000 0.563 95 H N 1.149 119.784 119.070 -0.725 0.000 3.016 95 H HA 0.652 5.208 4.556 0.001 0.000 0.362 95 H C -1.766 173.174 175.328 -0.646 0.000 1.233 95 H CA -1.055 54.727 56.048 -0.444 0.000 1.124 95 H CB 1.982 31.599 29.762 -0.241 0.000 1.850 95 H HN 0.344 nan 8.280 nan 0.000 0.549 96 E N 1.573 121.537 120.200 -0.394 0.000 2.331 96 E HA 0.381 4.731 4.350 0.001 0.000 0.275 96 E C -1.267 175.254 176.600 -0.131 0.000 0.895 96 E CA -0.929 55.145 56.400 -0.544 0.000 0.753 96 E CB 2.918 32.074 29.700 -0.906 0.000 1.216 96 E HN 0.495 nan 8.360 nan 0.000 0.434 97 M N 2.858 122.366 119.600 -0.153 0.000 2.181 97 M HA 0.439 4.920 4.480 0.001 0.000 0.323 97 M C -0.761 175.396 176.300 -0.238 0.000 1.004 97 M CA -0.461 54.788 55.300 -0.085 0.000 0.941 97 M CB 1.270 33.919 32.600 0.082 0.000 1.579 97 M HN 0.450 nan 8.290 nan 0.000 0.427 98 H N 0.763 119.747 119.070 -0.144 0.000 2.864 98 H HA 0.261 4.817 4.556 0.001 0.000 0.354 98 H C -0.775 174.455 175.328 -0.164 0.000 1.208 98 H CA -0.691 55.337 56.048 -0.033 0.000 1.191 98 H CB 1.461 31.235 29.762 0.018 0.000 1.889 98 H HN 0.639 nan 8.280 nan 0.000 0.574 99 D N 0.917 121.412 120.400 0.159 0.000 2.810 99 D HA -0.210 4.431 4.640 0.001 0.000 0.224 99 D C -0.675 175.650 176.300 0.041 0.000 1.222 99 D CA 0.923 54.988 54.000 0.109 0.000 0.698 99 D CB -1.627 39.215 40.800 0.071 0.000 0.961 99 D HN 0.243 nan 8.370 nan 0.000 0.403 100 F N 0.938 120.933 119.950 0.075 0.000 2.504 100 F HA 0.103 4.631 4.527 0.000 0.000 0.369 100 F C 1.717 177.550 175.800 0.056 0.000 1.082 100 F CA -0.441 57.597 58.000 0.064 0.000 1.216 100 F CB 0.533 39.567 39.000 0.056 0.000 1.108 100 F HN -0.066 nan 8.300 nan 0.000 0.554 101 S N 1.253 117.067 115.700 0.190 0.000 2.589 101 S HA 0.052 4.523 4.470 0.001 0.000 0.265 101 S C 1.178 175.868 174.600 0.150 0.000 1.342 101 S CA -0.401 57.881 58.200 0.136 0.000 1.005 101 S CB 0.966 64.223 63.200 0.095 0.000 0.909 101 S HN 0.631 nan 8.310 nan 0.000 0.555 102 S N 1.137 116.900 115.700 0.106 0.000 2.400 102 S HA -0.133 4.338 4.470 0.001 0.000 0.232 102 S C 1.134 175.790 174.600 0.093 0.000 1.025 102 S CA 1.269 59.523 58.200 0.089 0.000 0.993 102 S CB -0.644 62.594 63.200 0.063 0.000 0.808 102 S HN 0.956 nan 8.310 nan 0.000 0.478 103 D N 0.039 120.494 120.400 0.092 0.000 2.358 103 D HA 0.128 4.768 4.640 0.001 0.000 0.224 103 D C 0.190 176.557 176.300 0.112 0.000 1.123 103 D CA -0.480 53.573 54.000 0.089 0.000 0.833 103 D CB -1.093 39.746 40.800 0.064 0.000 0.946 103 D HN 0.239 nan 8.370 nan 0.000 0.505 104 C N 0.595 119.987 119.300 0.153 0.000 2.662 104 C HA 0.399 4.859 4.460 0.001 0.000 0.420 104 C C 0.071 175.194 174.990 0.221 0.000 1.314 104 C CA -0.061 59.079 59.018 0.203 0.000 1.963 104 C CB -0.204 27.739 27.740 0.338 0.000 2.686 104 C HN 0.228 nan 8.230 nan 0.000 0.609 105 V N 7.512 127.548 119.914 0.203 0.000 2.532 105 V HA 0.345 4.466 4.120 0.001 0.000 0.294 105 V C -0.339 175.870 176.094 0.191 0.000 1.036 105 V CA -0.299 62.121 62.300 0.200 0.000 0.876 105 V CB 1.329 33.211 31.823 0.098 0.000 1.012 105 V HN 0.910 nan 8.190 nan 0.000 0.432 106 M N 6.386 126.143 119.600 0.262 0.000 2.227 106 M HA 0.668 5.149 4.480 0.001 0.000 0.335 106 M C -0.779 175.616 176.300 0.158 0.000 1.053 106 M CA -0.027 55.402 55.300 0.215 0.000 0.973 106 M CB 1.447 34.240 32.600 0.320 0.000 1.623 106 M HN 0.718 nan 8.290 nan 0.000 0.434 107 M N 5.037 124.676 119.600 0.064 0.000 2.537 107 M HA 0.716 5.196 4.480 0.001 0.000 0.324 107 M C -1.893 174.338 176.300 -0.115 0.000 1.187 107 M CA -0.691 54.612 55.300 0.004 0.000 0.993 107 M CB 1.707 34.295 32.600 -0.019 0.000 1.666 107 M HN 0.573 nan 8.290 nan 0.000 0.461 108 V N 4.703 124.441 119.914 -0.293 0.000 2.612 108 V HA 0.383 4.503 4.120 0.001 0.000 0.301 108 V C -0.932 175.022 176.094 -0.234 0.000 1.059 108 V CA -0.724 61.344 62.300 -0.388 0.000 0.886 108 V CB 1.998 33.347 31.823 -0.789 0.000 1.007 108 V HN 0.795 nan 8.190 nan 0.000 0.426 109 L N 4.593 125.807 121.223 -0.015 0.000 2.276 109 L HA 0.817 5.157 4.340 0.001 0.000 0.286 109 L C 0.445 177.463 176.870 0.248 0.000 1.061 109 L CA 0.371 55.294 54.840 0.138 0.000 0.807 109 L CB 1.431 43.587 42.059 0.161 0.000 1.177 109 L HN 0.802 nan 8.230 nan 0.000 0.429 110 A N 1.396 124.358 122.820 0.237 0.000 2.401 110 A HA 0.587 4.907 4.320 0.001 0.000 0.310 110 A C 0.624 178.274 177.584 0.109 0.000 1.075 110 A CA -0.156 51.943 52.037 0.103 0.000 0.746 110 A CB 1.454 20.523 19.000 0.116 0.000 1.277 110 A HN 0.730 nan 8.150 nan 0.000 0.425 111 S N 0.321 115.897 115.700 -0.207 0.000 2.453 111 S HA 0.071 4.542 4.470 0.001 0.000 0.231 111 S C 0.360 174.888 174.600 -0.119 0.000 1.005 111 S CA 1.067 59.179 58.200 -0.147 0.000 0.949 111 S CB -0.074 62.859 63.200 -0.445 0.000 0.774 111 S HN 0.747 nan 8.310 nan 0.000 0.510 112 D N -1.213 119.101 120.400 -0.143 0.000 2.615 112 D HA 0.335 4.975 4.640 0.001 0.000 0.267 112 D C -1.159 175.103 176.300 -0.063 0.000 1.236 112 D CA -0.747 53.133 54.000 -0.199 0.000 0.839 112 D CB 1.366 42.065 40.800 -0.169 0.000 1.380 112 D HN 0.155 nan 8.370 nan 0.000 0.433 113 Y N 0.329 120.659 120.300 0.050 0.000 2.546 113 Y HA -0.061 4.490 4.550 0.001 0.000 0.351 113 Y C 0.745 176.709 175.900 0.108 0.000 1.266 113 Y CA -0.405 57.745 58.100 0.084 0.000 1.487 113 Y CB 0.293 38.793 38.460 0.067 0.000 1.365 113 Y HN 0.306 nan 8.280 nan 0.000 0.642 114 Y N 2.480 122.902 120.300 0.203 0.000 2.597 114 Y HA 0.103 4.653 4.550 0.000 0.000 0.336 114 Y C -0.383 175.595 175.900 0.131 0.000 1.216 114 Y CA -0.350 57.820 58.100 0.116 0.000 1.463 114 Y CB 0.406 38.895 38.460 0.048 0.000 1.303 114 Y HN 0.568 nan 8.280 nan 0.000 0.576 115 D N 4.210 124.302 120.400 -0.513 0.000 2.419 115 D HA 0.125 4.765 4.640 0.001 0.000 0.219 115 D C -0.050 176.053 176.300 -0.328 0.000 1.349 115 D CA -0.340 53.428 54.000 -0.387 0.000 0.964 115 D CB 0.614 41.356 40.800 -0.097 0.000 1.463 115 D HN 0.725 nan 8.370 nan 0.000 0.573 116 E N 0.992 120.910 120.200 -0.469 0.000 2.130 116 E HA -0.148 4.203 4.350 0.001 0.000 0.196 116 E C 1.119 177.713 176.600 -0.010 0.000 0.998 116 E CA 1.337 57.598 56.400 -0.232 0.000 0.806 116 E CB 0.153 29.710 29.700 -0.239 0.000 0.738 116 E HN 0.420 nan 8.360 nan 0.000 0.459 117 T N 0.521 115.054 114.554 -0.034 0.000 3.051 117 T HA -0.125 4.226 4.350 0.001 0.000 0.269 117 T C 1.044 175.763 174.700 0.031 0.000 1.127 117 T CA 1.333 63.432 62.100 -0.001 0.000 1.107 117 T CB -0.146 68.710 68.868 -0.021 0.000 0.898 117 T HN 0.143 nan 8.240 nan 0.000 0.517 118 D N -0.525 119.921 120.400 0.076 0.000 2.395 118 D HA 0.105 4.745 4.640 0.001 0.000 0.213 118 D C -0.303 176.012 176.300 0.025 0.000 1.110 118 D CA -0.279 53.758 54.000 0.062 0.000 0.835 118 D CB 0.197 41.036 40.800 0.064 0.000 0.965 118 D HN 0.286 nan 8.370 nan 0.000 0.505 119 Y N 0.204 120.443 120.300 -0.101 0.000 2.335 119 Y HA 0.460 5.010 4.550 0.001 0.000 0.323 119 Y C 0.372 176.151 175.900 -0.202 0.000 1.224 119 Y CA -0.368 57.574 58.100 -0.263 0.000 1.241 119 Y CB 1.181 39.537 38.460 -0.174 0.000 1.235 119 Y HN -0.138 nan 8.280 nan 0.000 0.492 120 I N 3.726 124.257 120.570 -0.064 0.000 2.542 120 I HA 0.320 4.490 4.170 0.001 0.000 0.278 120 I C 0.235 176.419 176.117 0.111 0.000 1.069 120 I CA -0.424 60.894 61.300 0.031 0.000 1.100 120 I CB 1.320 39.336 38.000 0.026 0.000 1.204 120 I HN 0.660 nan 8.210 nan 0.000 0.470 121 R N 2.454 123.039 120.500 0.142 0.000 2.276 121 R HA 0.151 4.491 4.340 0.001 0.000 0.196 121 R C 0.183 176.696 176.300 0.354 0.000 0.961 121 R CA 0.234 56.433 56.100 0.164 0.000 1.024 121 R CB 0.304 30.650 30.300 0.077 0.000 0.940 121 R HN 0.569 nan 8.270 nan 0.000 0.480 122 Q N 0.495 120.514 119.800 0.366 0.000 2.340 122 Q HA 0.056 4.397 4.340 0.001 0.000 0.259 122 Q C -0.200 176.033 176.000 0.387 0.000 0.964 122 Q CA -0.280 55.733 55.803 0.348 0.000 0.900 122 Q CB 1.481 30.334 28.738 0.192 0.000 1.228 122 Q HN 0.076 nan 8.270 nan 0.000 0.449 123 Y N 4.680 125.058 120.300 0.130 0.000 1.979 123 Y HA -0.401 4.150 4.550 0.001 0.000 0.262 123 Y C 1.206 177.110 175.900 0.006 0.000 1.142 123 Y CA 2.887 60.828 58.100 -0.263 0.000 1.096 123 Y CB -0.079 38.077 38.460 -0.506 0.000 0.958 123 Y HN 0.754 nan 8.280 nan 0.000 0.484 124 D N -0.336 120.029 120.400 -0.059 0.000 2.248 124 D HA -0.324 4.316 4.640 0.001 0.000 0.189 124 D C 1.798 178.034 176.300 -0.106 0.000 1.011 124 D CA 1.865 55.801 54.000 -0.107 0.000 0.868 124 D CB -0.670 40.136 40.800 0.009 0.000 0.931 124 D HN 0.344 nan 8.370 nan 0.000 0.449 125 N N -0.468 118.243 118.700 0.018 0.000 2.149 125 N HA -0.158 4.583 4.740 0.001 0.000 0.188 125 N C 1.608 177.181 175.510 0.105 0.000 1.019 125 N CA 0.729 53.821 53.050 0.070 0.000 0.857 125 N CB -0.361 38.197 38.487 0.118 0.000 0.997 125 N HN 0.247 nan 8.380 nan 0.000 0.426 126 F N 2.508 122.440 119.950 -0.030 0.000 2.102 126 F HA -0.129 4.398 4.527 0.000 0.000 0.298 126 F C 2.064 177.817 175.800 -0.077 0.000 1.105 126 F CA 1.363 59.371 58.000 0.013 0.000 1.239 126 F CB -0.249 38.769 39.000 0.028 0.000 0.991 126 F HN -0.184 nan 8.300 nan 0.000 0.474 127 K N 1.293 121.334 120.400 -0.597 0.000 2.009 127 K HA -0.193 4.127 4.320 0.001 0.000 0.210 127 K C 2.003 178.384 176.600 -0.366 0.000 1.049 127 K CA 2.080 57.986 56.287 -0.635 0.000 0.929 127 K CB -0.712 31.460 32.500 -0.546 0.000 0.714 127 K HN 0.409 nan 8.250 nan 0.000 0.440 128 K N -0.081 120.198 120.400 -0.201 0.000 2.009 128 K HA -0.222 4.098 4.320 0.001 0.000 0.210 128 K C 2.275 178.811 176.600 -0.107 0.000 1.049 128 K CA 1.664 57.881 56.287 -0.117 0.000 0.929 128 K CB -0.716 31.759 32.500 -0.041 0.000 0.714 128 K HN 0.092 nan 8.250 nan 0.000 0.440 129 Y N 2.302 122.511 120.300 -0.152 0.000 2.062 129 Y HA -0.334 4.216 4.550 0.000 0.000 0.276 129 Y C 2.073 177.884 175.900 -0.148 0.000 1.189 129 Y CA 1.490 59.527 58.100 -0.104 0.000 1.130 129 Y CB -0.281 38.166 38.460 -0.021 0.000 0.959 129 Y HN -0.021 nan 8.280 nan 0.000 0.499 130 I N -0.008 120.358 120.570 -0.340 0.000 2.072 130 I HA -0.341 3.830 4.170 0.001 0.000 0.235 130 I C 2.760 178.683 176.117 -0.324 0.000 1.058 130 I CA 1.621 62.678 61.300 -0.405 0.000 1.320 130 I CB -1.908 35.769 38.000 -0.539 0.000 1.047 130 I HN 0.386 nan 8.210 nan 0.000 0.397 131 A N 1.280 123.938 122.820 -0.269 0.000 1.899 131 A HA -0.381 3.939 4.320 0.001 0.000 0.230 131 A C 2.239 179.713 177.584 -0.183 0.000 1.593 131 A CA 3.203 55.126 52.037 -0.191 0.000 0.728 131 A CB -1.141 17.764 19.000 -0.160 0.000 0.848 131 A HN 0.535 nan 8.150 nan 0.000 0.490 132 K N -0.477 119.799 120.400 -0.207 0.000 1.981 132 K HA -0.213 4.108 4.320 0.001 0.000 0.228 132 K C 1.848 178.322 176.600 -0.211 0.000 1.050 132 K CA 1.925 58.095 56.287 -0.196 0.000 1.001 132 K CB -0.836 31.536 32.500 -0.213 0.000 0.738 132 K HN 0.592 nan 8.250 nan 0.000 0.447 133 I N 1.896 122.277 120.570 -0.315 0.000 2.242 133 I HA -0.463 3.707 4.170 0.001 0.000 0.242 133 I C 2.105 178.134 176.117 -0.146 0.000 0.998 133 I CA 1.757 62.906 61.300 -0.252 0.000 1.283 133 I CB -1.249 36.570 38.000 -0.302 0.000 0.985 133 I HN 0.331 nan 8.210 nan 0.000 0.415 134 N N 1.216 119.835 118.700 -0.136 0.000 2.037 134 N HA -0.182 4.558 4.740 0.001 0.000 0.196 134 N C 1.940 177.406 175.510 -0.073 0.000 1.034 134 N CA 1.520 54.516 53.050 -0.090 0.000 0.861 134 N CB -0.556 37.879 38.487 -0.087 0.000 1.039 134 N HN 0.388 nan 8.380 nan 0.000 0.427 135 L N 1.279 122.453 121.223 -0.081 0.000 1.978 135 L HA -0.225 4.115 4.340 0.001 0.000 0.235 135 L C 1.179 178.016 176.870 -0.053 0.000 1.094 135 L CA 1.568 56.371 54.840 -0.063 0.000 0.814 135 L CB -1.114 40.904 42.059 -0.068 0.000 0.911 135 L HN 0.311 nan 8.230 nan 0.000 0.442 136 E N 0.000 120.164 120.200 -0.060 0.000 2.725 136 E HA 0.000 4.350 4.350 0.001 0.000 0.291 136 E CA 0.000 56.372 56.400 -0.047 0.000 0.976 136 E CB 0.000 29.669 29.700 -0.052 0.000 0.812 136 E HN 0.000 nan 8.360 nan 0.000 0.440