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 3on4_1_G DATA FIRST_RESID 2 DATA SEQUENCE PXNISNTKER ILAVAEALIQ KDGYNAFSFK DIATAINIKT ASIHYHFPSK DATA SEQUENCE EDLGVAVISW HTDKIAAVLS DISNNSSLSA KEKIQKFFDA ILTLTYNSEN DATA SEQUENCE KXCLGGXFAS DFQSLPVSIQ NQAKKFFELI IEWLKGVLET NGYDNESSLS DATA SEQUENCE LAKQIISLVE GGLLLARLYG DETFLEGVRH FIDQTIK 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 2 P HA 0.000 nan 4.420 nan 0.000 0.216 2 P C 0.000 177.305 177.300 0.008 0.000 1.155 2 P CA 0.000 63.105 63.100 0.008 0.000 0.800 2 P CB 0.000 31.706 31.700 0.010 0.000 0.726 5 I N 0.963 121.539 120.570 0.010 0.000 2.355 5 I HA 0.524 4.695 4.170 0.001 0.000 0.288 5 I C -0.215 175.905 176.117 0.005 0.000 0.999 5 I CA -0.175 61.129 61.300 0.006 0.000 1.163 5 I CB 1.479 39.480 38.000 0.002 0.000 1.316 5 I HN 0.242 nan 8.210 nan 0.000 0.454 6 S N 6.479 122.182 115.700 0.004 0.000 2.533 6 S HA 0.180 4.651 4.470 0.001 0.000 0.282 6 S C 0.054 174.641 174.600 -0.023 0.000 1.304 6 S CA -0.493 57.705 58.200 -0.003 0.000 1.063 6 S CB -0.113 63.086 63.200 -0.001 0.000 0.881 6 S HN 0.774 nan 8.310 nan 0.000 0.493 7 N N 1.942 120.621 118.700 -0.036 0.000 2.347 7 N HA 0.164 4.904 4.740 0.001 0.000 0.253 7 N C 0.968 176.426 175.510 -0.087 0.000 1.274 7 N CA -0.425 52.595 53.050 -0.049 0.000 0.941 7 N CB -0.469 37.992 38.487 -0.044 0.000 1.200 7 N HN 0.309 nan 8.380 nan 0.000 0.514 8 T N -0.475 114.026 114.554 -0.088 0.000 2.720 8 T HA -0.193 4.157 4.350 0.001 0.000 0.268 8 T C 1.464 176.034 174.700 -0.217 0.000 1.037 8 T CA 1.696 63.732 62.100 -0.106 0.000 1.144 8 T CB -0.304 68.548 68.868 -0.026 0.000 0.864 8 T HN 0.648 nan 8.240 nan 0.000 0.444 9 K N 0.907 121.065 120.400 -0.404 0.000 2.032 9 K HA -0.170 4.150 4.320 0.001 0.000 0.209 9 K C 2.364 178.795 176.600 -0.282 0.000 1.048 9 K CA 1.725 57.732 56.287 -0.465 0.000 0.927 9 K CB -0.105 32.039 32.500 -0.593 0.000 0.712 9 K HN 0.411 nan 8.250 nan 0.000 0.441 10 E N 0.263 120.305 120.200 -0.264 0.000 2.110 10 E HA -0.207 4.144 4.350 0.001 0.000 0.193 10 E C 1.966 178.397 176.600 -0.282 0.000 0.988 10 E CA 1.178 57.394 56.400 -0.307 0.000 0.804 10 E CB 0.136 29.750 29.700 -0.144 0.000 0.745 10 E HN 0.282 nan 8.360 nan 0.000 0.458 11 R N 0.071 120.468 120.500 -0.173 0.000 2.075 11 R HA -0.081 4.259 4.340 0.001 0.000 0.232 11 R C 2.524 178.731 176.300 -0.154 0.000 1.126 11 R CA 1.444 57.470 56.100 -0.124 0.000 0.963 11 R CB -0.368 29.884 30.300 -0.080 0.000 0.858 11 R HN 0.266 nan 8.270 nan 0.000 0.435 12 I N 1.121 121.596 120.570 -0.159 0.000 2.127 12 I HA -0.326 3.844 4.170 0.001 0.000 0.241 12 I C 2.300 178.263 176.117 -0.257 0.000 1.075 12 I CA 1.476 62.682 61.300 -0.156 0.000 1.334 12 I CB -0.321 37.650 38.000 -0.049 0.000 1.040 12 I HN 0.128 nan 8.210 nan 0.000 0.405 13 L N 0.351 121.346 121.223 -0.380 0.000 2.042 13 L HA -0.245 4.096 4.340 0.001 0.000 0.210 13 L C 2.812 179.427 176.870 -0.426 0.000 1.076 13 L CA 1.502 55.994 54.840 -0.579 0.000 0.749 13 L CB -0.750 40.629 42.059 -1.132 0.000 0.893 13 L HN 0.273 nan 8.230 nan 0.000 0.432 14 A N -0.097 122.513 122.820 -0.349 0.000 1.898 14 A HA -0.155 4.165 4.320 0.001 0.000 0.216 14 A C 2.320 179.903 177.584 -0.002 0.000 1.181 14 A CA 1.905 53.959 52.037 0.029 0.000 0.620 14 A CB -0.888 18.169 19.000 0.096 0.000 0.819 14 A HN 0.330 nan 8.150 nan 0.000 0.442 15 V N -2.549 117.311 119.914 -0.090 0.000 2.453 15 V HA 0.041 4.162 4.120 0.001 0.000 0.247 15 V C 2.504 178.485 176.094 -0.189 0.000 1.048 15 V CA 1.628 63.865 62.300 -0.106 0.000 1.049 15 V CB -1.388 30.378 31.823 -0.095 0.000 0.672 15 V HN 0.485 nan 8.190 nan 0.000 0.457 16 A N 0.424 123.093 122.820 -0.253 0.000 1.877 16 A HA -0.236 4.085 4.320 0.001 0.000 0.216 16 A C 2.324 179.695 177.584 -0.354 0.000 1.186 16 A CA 2.002 53.776 52.037 -0.438 0.000 0.620 16 A CB -0.745 18.030 19.000 -0.375 0.000 0.822 16 A HN 0.701 nan 8.150 nan 0.000 0.443 17 E N -0.069 120.052 120.200 -0.130 0.000 2.049 17 E HA -0.209 4.141 4.350 0.001 0.000 0.198 17 E C 2.197 178.733 176.600 -0.106 0.000 1.007 17 E CA 1.307 57.686 56.400 -0.034 0.000 0.809 17 E CB -0.288 29.533 29.700 0.203 0.000 0.749 17 E HN 0.527 nan 8.360 nan 0.000 0.450 18 A N 1.085 123.854 122.820 -0.085 0.000 1.883 18 A HA -0.180 4.140 4.320 0.001 0.000 0.217 18 A C 2.270 179.769 177.584 -0.143 0.000 1.186 18 A CA 1.434 53.416 52.037 -0.092 0.000 0.624 18 A CB -0.759 18.204 19.000 -0.062 0.000 0.822 18 A HN 0.327 nan 8.150 nan 0.000 0.444 19 L N -0.703 120.389 121.223 -0.217 0.000 2.083 19 L HA -0.166 4.175 4.340 0.001 0.000 0.209 19 L C 2.486 179.221 176.870 -0.225 0.000 1.083 19 L CA 1.153 55.856 54.840 -0.228 0.000 0.752 19 L CB -0.496 41.365 42.059 -0.329 0.000 0.899 19 L HN 0.391 nan 8.230 nan 0.000 0.433 20 I N -0.639 119.742 120.570 -0.315 0.000 2.179 20 I HA -0.305 3.866 4.170 0.001 0.000 0.242 20 I C 2.570 178.561 176.117 -0.209 0.000 1.088 20 I CA 1.328 62.480 61.300 -0.248 0.000 1.357 20 I CB -0.306 37.528 38.000 -0.276 0.000 1.051 20 I HN 0.328 nan 8.210 nan 0.000 0.409 21 Q N 0.552 120.240 119.800 -0.186 0.000 2.224 21 Q HA -0.189 4.151 4.340 0.001 0.000 0.203 21 Q C 2.098 178.037 176.000 -0.101 0.000 0.970 21 Q CA 1.204 56.920 55.803 -0.145 0.000 0.865 21 Q CB 0.031 28.695 28.738 -0.124 0.000 0.922 21 Q HN 0.518 nan 8.270 nan 0.000 0.445 22 K N -0.084 120.259 120.400 -0.095 0.000 2.067 22 K HA -0.048 4.272 4.320 0.001 0.000 0.203 22 K C 0.960 177.524 176.600 -0.059 0.000 1.048 22 K CA 1.131 57.376 56.287 -0.069 0.000 0.954 22 K CB 0.374 32.836 32.500 -0.063 0.000 0.737 22 K HN 0.093 nan 8.250 nan 0.000 0.444 23 D N -1.340 119.026 120.400 -0.057 0.000 2.473 23 D HA 0.139 4.780 4.640 0.001 0.000 0.242 23 D C 0.386 176.670 176.300 -0.028 0.000 1.106 23 D CA 0.522 54.503 54.000 -0.033 0.000 0.854 23 D CB 1.459 42.255 40.800 -0.008 0.000 1.192 23 D HN 0.273 nan 8.370 nan 0.000 0.503 24 G N 0.718 109.489 108.800 -0.048 0.000 2.650 24 G HA2 -0.272 3.689 3.960 0.001 0.000 0.686 24 G HA3 -0.272 3.689 3.960 0.001 0.000 0.686 24 G C 0.043 174.977 174.900 0.058 0.000 1.205 24 G CA -0.333 44.733 45.100 -0.057 0.000 0.781 24 G HN 0.046 nan 8.290 nan 0.000 0.648 25 Y N 1.278 121.501 120.300 -0.129 0.000 2.207 25 Y HA -0.116 4.435 4.550 0.001 0.000 0.287 25 Y C 2.313 178.238 175.900 0.042 0.000 1.156 25 Y CA 2.532 60.675 58.100 0.073 0.000 1.182 25 Y CB 0.158 38.616 38.460 -0.002 0.000 0.979 25 Y HN 0.499 nan 8.280 nan 0.000 0.521 26 N N -0.005 118.722 118.700 0.044 0.000 2.362 26 N HA 0.171 4.911 4.740 0.001 0.000 0.204 26 N C 0.206 175.664 175.510 -0.086 0.000 1.166 26 N CA 0.851 53.859 53.050 -0.071 0.000 0.831 26 N CB 0.403 38.901 38.487 0.018 0.000 1.008 26 N HN 0.394 nan 8.380 nan 0.000 0.472 27 A N -0.033 122.758 122.820 -0.049 0.000 2.592 27 A HA 0.289 4.609 4.320 0.001 0.000 0.290 27 A C -0.225 177.388 177.584 0.048 0.000 0.998 27 A CA -0.570 51.453 52.037 -0.023 0.000 0.983 27 A CB -0.178 18.821 19.000 -0.002 0.000 1.240 27 A HN 0.228 nan 8.150 nan 0.000 0.535 28 F N -0.367 119.501 119.950 -0.137 0.000 2.620 28 F HA 0.869 5.396 4.527 0.001 0.000 0.320 28 F C -0.307 175.413 175.800 -0.134 0.000 1.069 28 F CA -0.394 57.538 58.000 -0.113 0.000 0.953 28 F CB 1.444 40.387 39.000 -0.095 0.000 1.322 28 F HN 0.077 nan 8.300 nan 0.000 0.479 29 S N 1.383 116.953 115.700 -0.216 0.000 2.661 29 S HA 0.498 4.968 4.470 0.001 0.000 0.285 29 S C -0.023 174.668 174.600 0.152 0.000 1.138 29 S CA -0.648 57.378 58.200 -0.290 0.000 0.855 29 S CB 1.125 64.234 63.200 -0.152 0.000 1.136 29 S HN 0.604 nan 8.310 nan 0.000 0.484 30 F N 1.469 121.353 119.950 -0.110 0.000 2.161 30 F HA 0.050 4.578 4.527 0.001 0.000 0.300 30 F C 2.488 178.300 175.800 0.020 0.000 1.089 30 F CA 1.422 59.412 58.000 -0.018 0.000 1.282 30 F CB -0.782 38.144 39.000 -0.122 0.000 1.010 30 F HN 0.837 nan 8.300 nan 0.000 0.485 31 K N 0.454 120.975 120.400 0.200 0.000 2.063 31 K HA -0.206 4.114 4.320 0.001 0.000 0.208 31 K C 1.667 178.327 176.600 0.100 0.000 1.048 31 K CA 1.977 58.337 56.287 0.121 0.000 0.928 31 K CB -0.205 32.342 32.500 0.078 0.000 0.713 31 K HN 0.039 nan 8.250 nan 0.000 0.442 32 D N 0.851 121.323 120.400 0.120 0.000 2.133 32 D HA -0.178 4.462 4.640 0.001 0.000 0.195 32 D C 1.950 178.303 176.300 0.088 0.000 0.997 32 D CA 1.398 55.463 54.000 0.109 0.000 0.840 32 D CB -0.138 40.758 40.800 0.160 0.000 0.947 32 D HN 0.355 nan 8.370 nan 0.000 0.452 33 I N 1.044 121.681 120.570 0.112 0.000 2.163 33 I HA -0.223 3.947 4.170 0.001 0.000 0.240 33 I C 2.559 178.682 176.117 0.010 0.000 1.081 33 I CA 0.993 62.313 61.300 0.034 0.000 1.353 33 I CB -0.310 37.692 38.000 0.003 0.000 1.054 33 I HN -0.087 nan 8.210 nan 0.000 0.407 34 A N 0.564 123.398 122.820 0.023 0.000 1.892 34 A HA -0.246 4.074 4.320 0.001 0.000 0.218 34 A C 2.387 179.981 177.584 0.018 0.000 1.188 34 A CA 2.738 54.786 52.037 0.018 0.000 0.631 34 A CB -1.244 17.782 19.000 0.042 0.000 0.822 34 A HN 0.429 nan 8.150 nan 0.000 0.447 35 T N 0.075 114.645 114.554 0.026 0.000 2.777 35 T HA 0.051 4.401 4.350 0.001 0.000 0.266 35 T C 2.207 176.912 174.700 0.008 0.000 1.040 35 T CA 1.459 63.571 62.100 0.019 0.000 1.141 35 T CB -0.416 68.466 68.868 0.024 0.000 0.868 35 T HN 0.612 nan 8.240 nan 0.000 0.444 36 A N 1.717 124.541 122.820 0.006 0.000 1.898 36 A HA 0.056 4.377 4.320 0.001 0.000 0.216 36 A C 2.120 179.698 177.584 -0.011 0.000 1.181 36 A CA 1.368 53.401 52.037 -0.005 0.000 0.620 36 A CB -0.593 18.399 19.000 -0.013 0.000 0.819 36 A HN 0.729 nan 8.150 nan 0.000 0.442 37 I N -6.182 114.379 120.570 -0.014 0.000 4.025 37 I HA 0.278 4.448 4.170 0.001 0.000 0.336 37 I C -0.444 175.665 176.117 -0.012 0.000 1.390 37 I CA -0.320 60.970 61.300 -0.017 0.000 1.099 37 I CB -0.008 37.975 38.000 -0.028 0.000 1.049 37 I HN 0.080 nan 8.210 nan 0.000 0.394 38 N N 3.235 121.932 118.700 -0.006 0.000 2.727 38 N HA -0.167 4.574 4.740 0.001 0.000 0.251 38 N C -0.396 175.112 175.510 -0.004 0.000 1.040 38 N CA 1.481 54.529 53.050 -0.003 0.000 0.712 38 N CB -1.471 37.014 38.487 -0.004 0.000 0.912 38 N HN 0.843 nan 8.380 nan 0.000 0.545 39 I N -3.617 116.952 120.570 -0.002 0.000 3.067 39 I HA 0.500 4.671 4.170 0.001 0.000 0.312 39 I C 0.303 176.426 176.117 0.010 0.000 1.073 39 I CA -1.184 60.116 61.300 -0.001 0.000 1.016 39 I CB 1.634 39.632 38.000 -0.004 0.000 1.227 39 I HN -0.208 nan 8.210 nan 0.000 0.456 40 K N 1.792 122.199 120.400 0.013 0.000 2.401 40 K HA 0.162 4.483 4.320 0.001 0.000 0.278 40 K C 0.774 177.406 176.600 0.052 0.000 1.018 40 K CA -0.115 56.189 56.287 0.029 0.000 0.981 40 K CB 0.818 33.328 32.500 0.017 0.000 0.933 40 K HN 0.642 nan 8.250 nan 0.000 0.477 41 T N 2.015 116.621 114.554 0.085 0.000 2.737 41 T HA -0.231 4.119 4.350 0.001 0.000 0.269 41 T C 1.894 176.733 174.700 0.233 0.000 1.040 41 T CA 1.730 63.918 62.100 0.147 0.000 1.142 41 T CB -0.110 68.887 68.868 0.215 0.000 0.861 41 T HN 0.758 nan 8.240 nan 0.000 0.456 42 A N 1.170 124.104 122.820 0.190 0.000 1.978 42 A HA -0.123 4.197 4.320 0.001 0.000 0.220 42 A C 2.597 180.274 177.584 0.155 0.000 1.170 42 A CA 1.957 54.105 52.037 0.185 0.000 0.636 42 A CB -0.812 18.236 19.000 0.080 0.000 0.810 42 A HN 0.450 nan 8.150 nan 0.000 0.448 43 S N -0.411 115.339 115.700 0.083 0.000 2.402 43 S HA -0.070 4.400 4.470 0.001 0.000 0.229 43 S C 1.739 176.433 174.600 0.157 0.000 1.021 43 S CA 1.364 59.606 58.200 0.070 0.000 0.974 43 S CB -0.434 62.789 63.200 0.039 0.000 0.800 43 S HN 0.585 nan 8.310 nan 0.000 0.484 44 I N 0.455 121.064 120.570 0.064 0.000 2.286 44 I HA -0.152 4.019 4.170 0.001 0.000 0.245 44 I C 2.139 178.236 176.117 -0.034 0.000 1.104 44 I CA 1.279 62.531 61.300 -0.080 0.000 1.397 44 I CB -0.465 37.239 38.000 -0.492 0.000 1.072 44 I HN 0.288 nan 8.210 nan 0.000 0.417 45 H N -0.751 118.389 119.070 0.117 0.000 2.421 45 H HA -0.232 4.325 4.556 0.001 0.000 0.298 45 H C 1.990 177.402 175.328 0.141 0.000 1.087 45 H CA 1.961 58.149 56.048 0.234 0.000 1.330 45 H CB -0.139 29.760 29.762 0.229 0.000 1.388 45 H HN 0.317 nan 8.280 nan 0.000 0.526 46 Y N 0.638 120.967 120.300 0.048 0.000 2.097 46 Y HA -0.295 4.255 4.550 0.001 0.000 0.282 46 Y C 2.310 178.039 175.900 -0.285 0.000 1.152 46 Y CA 1.808 59.820 58.100 -0.147 0.000 1.136 46 Y CB -0.228 38.061 38.460 -0.285 0.000 0.975 46 Y HN 0.350 nan 8.280 nan 0.000 0.498 47 H N -1.964 116.990 119.070 -0.193 0.000 2.436 47 H HA 0.063 4.620 4.556 0.001 0.000 0.294 47 H C -0.360 174.414 175.328 -0.924 0.000 1.048 47 H CA 1.071 56.703 56.048 -0.693 0.000 1.353 47 H CB -0.002 29.221 29.762 -0.898 0.000 1.414 47 H HN 0.216 nan 8.280 nan 0.000 0.536 48 F N -0.107 119.903 119.950 0.101 0.000 2.931 48 F HA 0.291 4.818 4.527 0.001 0.000 0.375 48 F C -1.975 173.970 175.800 0.242 0.000 1.243 48 F CA -2.470 55.610 58.000 0.133 0.000 1.206 48 F CB 1.561 40.625 39.000 0.107 0.000 1.643 48 F HN -0.159 nan 8.300 nan 0.000 0.593 49 P HA -0.103 nan 4.420 nan 0.000 0.218 49 P C 0.309 177.824 177.300 0.359 0.000 1.148 49 P CA 1.303 64.588 63.100 0.309 0.000 0.822 49 P CB 0.257 32.051 31.700 0.157 0.000 0.784 50 S N -2.571 113.309 115.700 0.299 0.000 2.638 50 S HA 0.402 4.873 4.470 0.001 0.000 0.302 50 S C 0.929 175.655 174.600 0.210 0.000 1.096 50 S CA -0.910 57.391 58.200 0.168 0.000 0.953 50 S CB 2.204 65.465 63.200 0.101 0.000 1.107 50 S HN -0.182 nan 8.310 nan 0.000 0.503 51 K N 0.604 120.951 120.400 -0.088 0.000 2.147 51 K HA -0.170 4.150 4.320 0.001 0.000 0.205 51 K C 1.962 178.713 176.600 0.252 0.000 1.049 51 K CA 1.671 57.943 56.287 -0.025 0.000 0.936 51 K CB -0.266 32.018 32.500 -0.361 0.000 0.722 51 K HN 0.845 nan 8.250 nan 0.000 0.446 52 E N 0.737 121.056 120.200 0.198 0.000 2.058 52 E HA -0.239 4.111 4.350 0.001 0.000 0.194 52 E C 1.288 177.984 176.600 0.161 0.000 0.997 52 E CA 1.789 58.299 56.400 0.183 0.000 0.801 52 E CB 0.011 29.770 29.700 0.097 0.000 0.746 52 E HN 0.328 nan 8.360 nan 0.000 0.450 53 D N 0.560 121.078 120.400 0.198 0.000 2.144 53 D HA -0.169 4.472 4.640 0.001 0.000 0.199 53 D C 2.064 178.495 176.300 0.218 0.000 0.984 53 D CA 0.733 54.874 54.000 0.236 0.000 0.834 53 D CB -0.175 40.820 40.800 0.325 0.000 0.955 53 D HN 0.231 nan 8.370 nan 0.000 0.465 54 L N 1.249 122.560 121.223 0.145 0.000 2.027 54 L HA 0.033 4.374 4.340 0.001 0.000 0.206 54 L C 2.285 179.141 176.870 -0.025 0.000 1.074 54 L CA 2.028 56.717 54.840 -0.252 0.000 0.745 54 L CB -1.103 40.881 42.059 -0.125 0.000 0.898 54 L HN 0.009 nan 8.230 nan 0.000 0.433 55 G N -0.743 108.190 108.800 0.222 0.000 2.476 55 G HA2 -0.242 3.718 3.960 0.001 0.000 0.218 55 G HA3 -0.242 3.718 3.960 0.001 0.000 0.218 55 G C 1.566 176.427 174.900 -0.065 0.000 1.164 55 G CA 1.312 46.532 45.100 0.201 0.000 0.768 55 G HN 0.337 nan 8.290 nan 0.000 0.560 56 V N 1.566 121.449 119.914 -0.052 0.000 2.287 56 V HA -0.168 3.952 4.120 0.001 0.000 0.248 56 V C 3.345 179.435 176.094 -0.008 0.000 1.053 56 V CA 2.219 64.480 62.300 -0.065 0.000 1.027 56 V CB -0.942 30.877 31.823 -0.007 0.000 0.646 56 V HN 0.506 nan 8.190 nan 0.000 0.447 57 A N -0.422 122.420 122.820 0.036 0.000 1.902 57 A HA -0.144 4.177 4.320 0.001 0.000 0.217 57 A C 2.371 180.010 177.584 0.091 0.000 1.181 57 A CA 1.991 54.079 52.037 0.085 0.000 0.623 57 A CB -0.642 18.438 19.000 0.135 0.000 0.818 57 A HN 0.343 nan 8.150 nan 0.000 0.443 58 V N 0.209 120.140 119.914 0.028 0.000 2.343 58 V HA -0.260 3.860 4.120 0.001 0.000 0.247 58 V C 2.409 178.625 176.094 0.204 0.000 1.051 58 V CA 2.019 64.402 62.300 0.139 0.000 1.036 58 V CB -0.696 31.183 31.823 0.093 0.000 0.654 58 V HN 0.567 nan 8.190 nan 0.000 0.451 59 I N -0.211 120.386 120.570 0.044 0.000 2.202 59 I HA -0.222 3.949 4.170 0.001 0.000 0.242 59 I C 2.742 178.914 176.117 0.093 0.000 1.091 59 I CA 1.712 62.997 61.300 -0.025 0.000 1.368 59 I CB -0.528 37.316 38.000 -0.260 0.000 1.058 59 I HN 0.293 nan 8.210 nan 0.000 0.410 60 S N 0.175 115.933 115.700 0.097 0.000 2.365 60 S HA -0.287 4.183 4.470 0.001 0.000 0.225 60 S C 1.834 176.556 174.600 0.203 0.000 1.039 60 S CA 1.855 60.136 58.200 0.134 0.000 1.033 60 S CB -0.507 62.767 63.200 0.124 0.000 0.887 60 S HN 0.577 nan 8.310 nan 0.000 0.447 61 W N 1.367 122.698 121.300 0.051 0.000 2.381 61 W HA -0.087 4.574 4.660 0.001 0.000 0.301 61 W C 2.255 178.813 176.519 0.064 0.000 1.205 61 W CA 1.845 59.221 57.345 0.051 0.000 1.285 61 W CB -1.092 28.396 29.460 0.047 0.000 1.133 61 W HN 0.605 nan 8.180 nan 0.000 0.521 62 H N -0.660 118.410 119.070 0.001 0.000 2.353 62 H HA -0.126 4.430 4.556 0.001 0.000 0.300 62 H C 2.110 177.385 175.328 -0.089 0.000 1.090 62 H CA 2.889 58.828 56.048 -0.182 0.000 1.327 62 H CB -0.369 29.340 29.762 -0.087 0.000 1.383 62 H HN -0.015 nan 8.280 nan 0.000 0.508 63 T N 0.329 114.936 114.554 0.088 0.000 2.746 63 T HA -0.143 4.207 4.350 0.001 0.000 0.267 63 T C 1.395 176.066 174.700 -0.048 0.000 1.039 63 T CA 1.389 63.561 62.100 0.120 0.000 1.142 63 T CB -0.259 68.723 68.868 0.191 0.000 0.866 63 T HN 0.430 nan 8.240 nan 0.000 0.444 64 D N 1.159 121.520 120.400 -0.066 0.000 2.123 64 D HA -0.053 4.588 4.640 0.001 0.000 0.196 64 D C 2.199 178.381 176.300 -0.196 0.000 0.992 64 D CA 1.033 54.974 54.000 -0.099 0.000 0.833 64 D CB -0.164 40.606 40.800 -0.051 0.000 0.954 64 D HN 0.371 nan 8.370 nan 0.000 0.455 65 K N 0.177 120.373 120.400 -0.340 0.000 2.057 65 K HA -0.081 4.239 4.320 0.001 0.000 0.207 65 K C 2.102 178.512 176.600 -0.317 0.000 1.049 65 K CA 0.576 56.630 56.287 -0.389 0.000 0.931 65 K CB 0.057 32.204 32.500 -0.588 0.000 0.714 65 K HN 0.132 nan 8.250 nan 0.000 0.440 66 I N 1.191 121.561 120.570 -0.334 0.000 2.226 66 I HA -0.204 3.966 4.170 0.001 0.000 0.245 66 I C 2.518 178.493 176.117 -0.238 0.000 1.100 66 I CA 1.146 62.289 61.300 -0.261 0.000 1.374 66 I CB -1.431 36.455 38.000 -0.190 0.000 1.057 66 I HN 0.087 nan 8.210 nan 0.000 0.413 67 A N 1.065 123.766 122.820 -0.198 0.000 1.940 67 A HA -0.167 4.153 4.320 0.001 0.000 0.219 67 A C 2.568 180.056 177.584 -0.160 0.000 1.176 67 A CA 2.165 54.097 52.037 -0.174 0.000 0.631 67 A CB -0.726 18.212 19.000 -0.104 0.000 0.814 67 A HN 0.432 nan 8.150 nan 0.000 0.446 68 A N -0.740 121.993 122.820 -0.145 0.000 1.930 68 A HA 0.068 4.388 4.320 0.001 0.000 0.217 68 A C 2.215 179.726 177.584 -0.121 0.000 1.175 68 A CA 1.613 53.583 52.037 -0.112 0.000 0.627 68 A CB -0.808 18.128 19.000 -0.106 0.000 0.815 68 A HN 0.377 nan 8.150 nan 0.000 0.443 69 V N 0.301 120.119 119.914 -0.161 0.000 2.295 69 V HA -0.257 3.863 4.120 0.001 0.000 0.246 69 V C 2.560 178.541 176.094 -0.188 0.000 1.049 69 V CA 1.970 64.178 62.300 -0.154 0.000 1.024 69 V CB -0.816 30.906 31.823 -0.168 0.000 0.648 69 V HN 0.571 nan 8.190 nan 0.000 0.447 70 L N -0.302 120.723 121.223 -0.331 0.000 2.046 70 L HA -0.145 4.195 4.340 0.001 0.000 0.208 70 L C 2.652 179.425 176.870 -0.162 0.000 1.077 70 L CA 1.542 56.029 54.840 -0.588 0.000 0.747 70 L CB -0.756 40.601 42.059 -1.171 0.000 0.896 70 L HN 0.287 nan 8.230 nan 0.000 0.432 71 S N -0.100 115.551 115.700 -0.083 0.000 2.359 71 S HA -0.212 4.258 4.470 0.001 0.000 0.224 71 S C 1.580 176.214 174.600 0.057 0.000 1.035 71 S CA 1.647 59.868 58.200 0.035 0.000 1.018 71 S CB -0.332 62.869 63.200 0.003 0.000 0.876 71 S HN 0.447 nan 8.310 nan 0.000 0.448 72 D N 1.187 121.595 120.400 0.014 0.000 2.117 72 D HA -0.036 4.604 4.640 0.001 0.000 0.197 72 D C 1.844 178.186 176.300 0.070 0.000 0.987 72 D CA 0.820 54.837 54.000 0.028 0.000 0.829 72 D CB -0.372 40.428 40.800 -0.000 0.000 0.961 72 D HN 0.367 nan 8.370 nan 0.000 0.460 73 I N 0.570 121.198 120.570 0.097 0.000 2.179 73 I HA -0.237 3.934 4.170 0.001 0.000 0.242 73 I C 2.380 178.645 176.117 0.247 0.000 1.088 73 I CA 0.760 62.172 61.300 0.185 0.000 1.357 73 I CB -0.179 37.977 38.000 0.259 0.000 1.051 73 I HN -0.118 nan 8.210 nan 0.000 0.409 74 S N 0.979 116.877 115.700 0.330 0.000 2.383 74 S HA -0.167 4.303 4.470 0.001 0.000 0.229 74 S C 1.634 176.311 174.600 0.129 0.000 1.030 74 S CA 1.458 59.811 58.200 0.254 0.000 1.002 74 S CB -0.360 63.026 63.200 0.309 0.000 0.829 74 S HN 0.446 nan 8.310 nan 0.000 0.467 75 N N 1.682 120.447 118.700 0.108 0.000 2.494 75 N HA 0.022 4.762 4.740 0.001 0.000 0.182 75 N C 0.258 175.802 175.510 0.056 0.000 1.076 75 N CA 0.223 53.313 53.050 0.067 0.000 0.908 75 N CB -0.431 38.088 38.487 0.053 0.000 0.967 75 N HN 0.220 nan 8.380 nan 0.000 0.449 76 N N 1.050 119.791 118.700 0.068 0.000 2.448 76 N HA 0.006 4.747 4.740 0.001 0.000 0.250 76 N C 0.651 176.190 175.510 0.047 0.000 1.136 76 N CA 0.016 53.099 53.050 0.055 0.000 0.953 76 N CB 0.379 38.904 38.487 0.064 0.000 1.251 76 N HN 0.087 nan 8.380 nan 0.000 0.502 77 S N 0.977 116.698 115.700 0.034 0.000 2.555 77 S HA -0.112 4.359 4.470 0.001 0.000 0.230 77 S C 1.647 176.261 174.600 0.023 0.000 0.978 77 S CA 0.711 58.926 58.200 0.025 0.000 0.934 77 S CB -0.235 62.976 63.200 0.018 0.000 0.766 77 S HN 0.495 nan 8.310 nan 0.000 0.533 78 S N 1.035 116.751 115.700 0.027 0.000 2.527 78 S HA 0.268 4.738 4.470 0.001 0.000 0.222 78 S C 0.510 175.127 174.600 0.029 0.000 0.985 78 S CA -0.447 57.768 58.200 0.024 0.000 0.921 78 S CB -0.646 62.568 63.200 0.024 0.000 0.772 78 S HN 0.529 nan 8.310 nan 0.000 0.529 79 L N 3.265 124.511 121.223 0.038 0.000 2.292 79 L HA 0.438 4.779 4.340 0.001 0.000 0.284 79 L C 0.768 177.658 176.870 0.033 0.000 1.065 79 L CA -0.694 54.173 54.840 0.045 0.000 0.806 79 L CB 1.329 43.430 42.059 0.070 0.000 1.175 79 L HN 0.269 nan 8.230 nan 0.000 0.431 80 S N 2.139 117.856 115.700 0.028 0.000 2.608 80 S HA 0.306 4.776 4.470 0.001 0.000 0.261 80 S C 1.262 175.869 174.600 0.011 0.000 1.314 80 S CA -0.072 58.136 58.200 0.015 0.000 0.992 80 S CB 1.423 64.631 63.200 0.013 0.000 0.935 80 S HN 0.696 nan 8.310 nan 0.000 0.564 81 A N 1.147 123.962 122.820 -0.009 0.000 1.908 81 A HA -0.139 4.181 4.320 0.001 0.000 0.218 81 A C 2.193 179.772 177.584 -0.009 0.000 1.181 81 A CA 1.950 53.967 52.037 -0.035 0.000 0.627 81 A CB -1.032 17.943 19.000 -0.042 0.000 0.818 81 A HN 0.957 nan 8.150 nan 0.000 0.445 82 K N -0.232 120.176 120.400 0.014 0.000 2.057 82 K HA -0.189 4.131 4.320 0.001 0.000 0.207 82 K C 1.883 178.519 176.600 0.060 0.000 1.049 82 K CA 1.706 58.011 56.287 0.029 0.000 0.931 82 K CB -0.202 32.313 32.500 0.025 0.000 0.714 82 K HN 0.626 nan 8.250 nan 0.000 0.440 83 E N 0.378 120.614 120.200 0.061 0.000 2.110 83 E HA -0.161 4.190 4.350 0.001 0.000 0.193 83 E C 1.946 178.625 176.600 0.131 0.000 0.988 83 E CA 1.145 57.597 56.400 0.085 0.000 0.804 83 E CB 0.124 29.864 29.700 0.067 0.000 0.745 83 E HN 0.281 nan 8.360 nan 0.000 0.458 84 K N 0.425 120.904 120.400 0.132 0.000 2.097 84 K HA -0.119 4.202 4.320 0.001 0.000 0.206 84 K C 2.078 178.901 176.600 0.373 0.000 1.049 84 K CA 0.999 57.424 56.287 0.230 0.000 0.933 84 K CB -0.038 32.551 32.500 0.149 0.000 0.717 84 K HN 0.161 nan 8.250 nan 0.000 0.442 85 I N 1.027 121.754 120.570 0.263 0.000 2.286 85 I HA -0.253 3.917 4.170 0.001 0.000 0.245 85 I C 2.277 178.634 176.117 0.400 0.000 1.104 85 I CA 1.129 62.642 61.300 0.355 0.000 1.397 85 I CB -0.225 37.877 38.000 0.169 0.000 1.072 85 I HN 0.201 nan 8.210 nan 0.000 0.417 86 Q N 0.760 120.717 119.800 0.263 0.000 2.061 86 Q HA -0.207 4.133 4.340 0.001 0.000 0.204 86 Q C 2.199 178.346 176.000 0.245 0.000 0.984 86 Q CA 1.311 57.258 55.803 0.241 0.000 0.846 86 Q CB -0.090 28.742 28.738 0.156 0.000 0.902 86 Q HN 0.302 nan 8.270 nan 0.000 0.421 87 K N 0.344 120.879 120.400 0.225 0.000 2.097 87 K HA -0.140 4.180 4.320 0.001 0.000 0.206 87 K C 1.875 178.587 176.600 0.188 0.000 1.049 87 K CA 0.868 57.260 56.287 0.175 0.000 0.933 87 K CB -0.431 32.163 32.500 0.157 0.000 0.717 87 K HN 0.222 nan 8.250 nan 0.000 0.442 88 F N 1.173 121.220 119.950 0.162 0.000 2.095 88 F HA -0.257 4.271 4.527 0.001 0.000 0.298 88 F C 2.116 178.011 175.800 0.158 0.000 1.104 88 F CA 1.280 59.334 58.000 0.092 0.000 1.232 88 F CB -0.569 38.542 39.000 0.185 0.000 0.987 88 F HN -0.036 nan 8.300 nan 0.000 0.475 89 F N 1.807 121.627 119.950 -0.217 0.000 2.134 89 F HA -0.131 4.396 4.527 0.001 0.000 0.299 89 F C 2.144 177.816 175.800 -0.214 0.000 1.097 89 F CA 1.916 59.722 58.000 -0.323 0.000 1.264 89 F CB -1.029 37.937 39.000 -0.057 0.000 1.001 89 F HN -0.006 nan 8.300 nan 0.000 0.479 90 D N 0.314 120.616 120.400 -0.164 0.000 2.149 90 D HA -0.161 4.479 4.640 0.001 0.000 0.198 90 D C 2.393 178.559 176.300 -0.224 0.000 0.990 90 D CA 1.509 55.377 54.000 -0.221 0.000 0.839 90 D CB -0.655 40.099 40.800 -0.077 0.000 0.948 90 D HN 0.358 nan 8.370 nan 0.000 0.460 91 A N 0.856 123.564 122.820 -0.187 0.000 1.898 91 A HA -0.132 4.189 4.320 0.001 0.000 0.216 91 A C 2.177 179.635 177.584 -0.210 0.000 1.181 91 A CA 0.776 52.709 52.037 -0.173 0.000 0.620 91 A CB -0.412 18.501 19.000 -0.144 0.000 0.819 91 A HN 0.115 nan 8.150 nan 0.000 0.442 92 I N -0.025 120.357 120.570 -0.312 0.000 2.252 92 I HA -0.205 3.966 4.170 0.001 0.000 0.245 92 I C 2.476 178.469 176.117 -0.206 0.000 1.102 92 I CA 1.118 62.271 61.300 -0.244 0.000 1.385 92 I CB -1.370 36.455 38.000 -0.292 0.000 1.064 92 I HN 0.295 nan 8.210 nan 0.000 0.414 93 L N 0.245 121.255 121.223 -0.356 0.000 2.012 93 L HA -0.251 4.090 4.340 0.001 0.000 0.210 93 L C 2.562 179.359 176.870 -0.120 0.000 1.073 93 L CA 1.693 56.364 54.840 -0.283 0.000 0.748 93 L CB -1.034 40.761 42.059 -0.440 0.000 0.891 93 L HN 0.225 nan 8.230 nan 0.000 0.431 94 T N 0.107 114.584 114.554 -0.129 0.000 2.759 94 T HA -0.163 4.188 4.350 0.001 0.000 0.269 94 T C 1.789 176.456 174.700 -0.054 0.000 1.042 94 T CA 1.261 63.314 62.100 -0.079 0.000 1.140 94 T CB -0.156 68.662 68.868 -0.083 0.000 0.864 94 T HN 0.235 nan 8.240 nan 0.000 0.455 95 L N 0.652 121.844 121.223 -0.052 0.000 2.529 95 L HA 0.121 4.462 4.340 0.001 0.000 0.223 95 L C 2.281 179.155 176.870 0.007 0.000 1.113 95 L CA 0.641 55.472 54.840 -0.015 0.000 0.861 95 L CB -0.404 41.660 42.059 0.008 0.000 1.012 95 L HN 0.436 nan 8.230 nan 0.000 0.461 96 T N -4.609 109.949 114.554 0.007 0.000 2.995 96 T HA -0.055 4.296 4.350 0.001 0.000 0.170 96 T C 1.495 176.230 174.700 0.057 0.000 0.844 96 T CA -0.009 62.112 62.100 0.035 0.000 1.137 96 T CB -0.650 68.255 68.868 0.062 0.000 2.193 96 T HN 0.005 nan 8.240 nan 0.000 0.384 97 Y N 2.930 123.202 120.300 -0.046 0.000 2.151 97 Y HA -0.149 4.401 4.550 0.001 0.000 0.284 97 Y C 2.108 177.984 175.900 -0.041 0.000 1.166 97 Y CA 2.173 60.252 58.100 -0.035 0.000 1.163 97 Y CB -0.661 37.781 38.460 -0.030 0.000 0.974 97 Y HN 0.291 nan 8.280 nan 0.000 0.511 98 N N -0.615 118.109 118.700 0.041 0.000 2.409 98 N HA -0.071 4.669 4.740 0.001 0.000 0.179 98 N C 0.395 175.857 175.510 -0.079 0.000 1.032 98 N CA 1.022 54.048 53.050 -0.041 0.000 0.898 98 N CB -0.122 38.365 38.487 0.000 0.000 0.971 98 N HN 0.077 nan 8.380 nan 0.000 0.441 99 S N 0.976 116.639 115.700 -0.062 0.000 3.170 99 S HA 0.110 4.581 4.470 0.001 0.000 0.257 99 S C -0.352 174.202 174.600 -0.076 0.000 1.284 99 S CA -0.400 57.766 58.200 -0.058 0.000 0.973 99 S CB -0.709 62.470 63.200 -0.036 0.000 1.330 99 S HN 0.179 nan 8.310 nan 0.000 0.493 100 E N 2.269 122.411 120.200 -0.097 0.000 2.328 100 E HA -0.303 4.048 4.350 0.001 0.000 0.233 100 E C 0.167 176.695 176.600 -0.119 0.000 1.219 100 E CA 0.561 56.900 56.400 -0.101 0.000 0.717 100 E CB -1.739 27.919 29.700 -0.070 0.000 1.210 100 E HN 0.880 nan 8.360 nan 0.000 0.381 101 N N -0.542 118.052 118.700 -0.177 0.000 2.747 101 N HA -0.195 4.545 4.740 0.001 0.000 0.249 101 N C -0.396 175.071 175.510 -0.072 0.000 1.107 101 N CA 1.816 54.755 53.050 -0.184 0.000 0.707 101 N CB -0.293 38.090 38.487 -0.173 0.000 1.054 101 N HN 0.425 nan 8.380 nan 0.000 0.555 105 L N 5.348 126.410 121.223 -0.269 0.000 2.046 105 L HA 0.228 4.569 4.340 0.001 0.000 0.208 105 L C 2.123 178.832 176.870 -0.269 0.000 1.077 105 L CA 3.137 57.742 54.840 -0.391 0.000 0.747 105 L CB -0.432 41.152 42.059 -0.792 0.000 0.896 105 L HN 1.010 nan 8.230 nan 0.000 0.432 106 G N -0.740 107.738 108.800 -0.538 0.000 2.433 106 G HA2 -0.118 3.842 3.960 0.001 0.000 0.216 106 G HA3 -0.118 3.842 3.960 0.001 0.000 0.216 106 G C 0.980 176.060 174.900 0.301 0.000 1.186 106 G CA 0.490 45.340 45.100 -0.416 0.000 0.779 106 G HN 0.641 nan 8.290 nan 0.000 0.543 110 A N 0.548 123.629 122.820 0.436 0.000 1.908 110 A HA -0.194 4.127 4.320 0.001 0.000 0.218 110 A C 2.251 179.971 177.584 0.228 0.000 1.181 110 A CA 2.776 55.012 52.037 0.332 0.000 0.627 110 A CB -1.082 18.059 19.000 0.235 0.000 0.818 110 A HN 0.482 nan 8.150 nan 0.000 0.445 111 S N -0.369 115.432 115.700 0.169 0.000 2.402 111 S HA -0.118 4.353 4.470 0.001 0.000 0.229 111 S C 0.992 175.674 174.600 0.138 0.000 1.021 111 S CA 1.319 59.586 58.200 0.111 0.000 0.974 111 S CB -0.324 62.914 63.200 0.062 0.000 0.800 111 S HN 0.498 nan 8.310 nan 0.000 0.484 112 D N 0.084 120.586 120.400 0.169 0.000 2.328 112 D HA 0.244 4.884 4.640 0.001 0.000 0.221 112 D C 0.972 177.392 176.300 0.199 0.000 1.072 112 D CA -0.155 53.938 54.000 0.155 0.000 0.850 112 D CB -0.314 40.562 40.800 0.126 0.000 0.922 112 D HN 0.384 nan 8.370 nan 0.000 0.516 113 F N 1.993 121.998 119.950 0.092 0.000 2.091 113 F HA -0.265 4.263 4.527 0.001 0.000 0.299 113 F C 2.176 178.012 175.800 0.059 0.000 1.103 113 F CA 1.586 59.638 58.000 0.086 0.000 1.228 113 F CB 0.230 39.277 39.000 0.079 0.000 0.984 113 F HN -0.111 nan 8.300 nan 0.000 0.477 114 Q N -0.286 119.635 119.800 0.202 0.000 2.291 114 Q HA -0.117 4.224 4.340 0.001 0.000 0.205 114 Q C 2.389 178.394 176.000 0.008 0.000 0.970 114 Q CA 1.389 57.250 55.803 0.097 0.000 0.876 114 Q CB -0.715 28.098 28.738 0.125 0.000 0.935 114 Q HN 0.561 nan 8.270 nan 0.000 0.455 115 S N -0.891 114.822 115.700 0.022 0.000 2.562 115 S HA 0.088 4.559 4.470 0.001 0.000 0.221 115 S C 0.899 175.493 174.600 -0.010 0.000 0.975 115 S CA -0.161 58.051 58.200 0.020 0.000 0.918 115 S CB -0.107 63.129 63.200 0.060 0.000 0.772 115 S HN 0.130 nan 8.310 nan 0.000 0.531 116 L N 1.898 123.061 121.223 -0.100 0.000 2.343 116 L HA 0.523 4.864 4.340 0.001 0.000 0.275 116 L C -2.399 174.361 176.870 -0.182 0.000 1.056 116 L CA -2.745 52.002 54.840 -0.156 0.000 0.804 116 L CB 0.533 42.435 42.059 -0.262 0.000 1.203 116 L HN -0.034 nan 8.230 nan 0.000 0.440 117 P HA -0.006 nan 4.420 nan 0.000 0.268 117 P C 0.871 178.070 177.300 -0.169 0.000 1.208 117 P CA -0.331 62.700 63.100 -0.115 0.000 0.777 117 P CB 0.661 32.320 31.700 -0.067 0.000 0.875 118 V N 1.414 121.253 119.914 -0.126 0.000 2.407 118 V HA -0.255 3.865 4.120 0.001 0.000 0.248 118 V C 2.379 178.410 176.094 -0.106 0.000 1.055 118 V CA 2.621 64.848 62.300 -0.122 0.000 1.049 118 V CB -1.511 30.275 31.823 -0.063 0.000 0.662 118 V HN 0.731 nan 8.190 nan 0.000 0.455 119 S N 0.329 115.978 115.700 -0.085 0.000 2.370 119 S HA -0.184 4.286 4.470 0.001 0.000 0.226 119 S C 1.928 176.456 174.600 -0.119 0.000 1.033 119 S CA 1.829 59.986 58.200 -0.071 0.000 1.011 119 S CB -0.620 62.553 63.200 -0.045 0.000 0.852 119 S HN 0.569 nan 8.310 nan 0.000 0.457 120 I N 1.718 122.172 120.570 -0.192 0.000 2.286 120 I HA -0.156 4.015 4.170 0.001 0.000 0.245 120 I C 3.012 178.959 176.117 -0.284 0.000 1.104 120 I CA 1.154 62.265 61.300 -0.315 0.000 1.397 120 I CB -0.555 37.178 38.000 -0.446 0.000 1.072 120 I HN 0.369 nan 8.210 nan 0.000 0.417 121 Q N 0.819 120.451 119.800 -0.279 0.000 2.077 121 Q HA -0.228 4.113 4.340 0.001 0.000 0.206 121 Q C 2.013 178.063 176.000 0.083 0.000 0.989 121 Q CA 1.665 57.322 55.803 -0.243 0.000 0.853 121 Q CB -0.253 28.150 28.738 -0.558 0.000 0.907 121 Q HN 0.500 nan 8.270 nan 0.000 0.418 122 N N 0.158 118.868 118.700 0.017 0.000 2.120 122 N HA -0.148 4.592 4.740 0.001 0.000 0.188 122 N C 1.760 177.304 175.510 0.057 0.000 1.024 122 N CA 1.000 54.089 53.050 0.064 0.000 0.852 122 N CB -0.184 38.321 38.487 0.029 0.000 1.003 122 N HN 0.227 nan 8.380 nan 0.000 0.424 123 Q N 0.561 120.354 119.800 -0.012 0.000 2.079 123 Q HA 0.083 4.423 4.340 0.001 0.000 0.200 123 Q C 2.030 178.038 176.000 0.014 0.000 0.974 123 Q CA 1.093 56.883 55.803 -0.022 0.000 0.840 123 Q CB -0.496 28.176 28.738 -0.110 0.000 0.898 123 Q HN 0.383 nan 8.270 nan 0.000 0.430 124 A N 1.327 124.148 122.820 0.000 0.000 1.902 124 A HA -0.183 4.137 4.320 0.001 0.000 0.217 124 A C 2.080 179.850 177.584 0.310 0.000 1.181 124 A CA 1.447 53.553 52.037 0.115 0.000 0.623 124 A CB -0.312 18.810 19.000 0.203 0.000 0.818 124 A HN 0.257 nan 8.150 nan 0.000 0.443 125 K N -0.088 120.495 120.400 0.305 0.000 2.103 125 K HA -0.156 4.165 4.320 0.001 0.000 0.207 125 K C 2.000 178.738 176.600 0.229 0.000 1.048 125 K CA 1.674 58.136 56.287 0.291 0.000 0.930 125 K CB -0.185 32.448 32.500 0.221 0.000 0.716 125 K HN 0.443 nan 8.250 nan 0.000 0.444 126 K N 0.118 120.617 120.400 0.165 0.000 2.097 126 K HA -0.146 4.175 4.320 0.001 0.000 0.206 126 K C 1.947 178.615 176.600 0.114 0.000 1.049 126 K CA 1.196 57.555 56.287 0.119 0.000 0.933 126 K CB -0.218 32.335 32.500 0.088 0.000 0.717 126 K HN 0.077 nan 8.250 nan 0.000 0.442 127 F N 0.953 120.884 119.950 -0.032 0.000 2.069 127 F HA -0.222 4.305 4.527 0.001 0.000 0.298 127 F C 1.685 177.392 175.800 -0.154 0.000 1.113 127 F CA 1.529 59.445 58.000 -0.141 0.000 1.214 127 F CB -0.264 38.573 39.000 -0.273 0.000 0.978 127 F HN -0.129 nan 8.300 nan 0.000 0.474 128 F N 1.049 121.037 119.950 0.064 0.000 2.234 128 F HA -0.070 4.458 4.527 0.001 0.000 0.299 128 F C 2.389 178.145 175.800 -0.073 0.000 1.087 128 F CA 1.448 59.415 58.000 -0.054 0.000 1.340 128 F CB -0.997 38.063 39.000 0.100 0.000 1.031 128 F HN 0.071 nan 8.300 nan 0.000 0.500 129 E N 0.179 120.460 120.200 0.136 0.000 2.077 129 E HA -0.232 4.118 4.350 0.001 0.000 0.193 129 E C 2.205 178.815 176.600 0.016 0.000 0.989 129 E CA 1.189 57.633 56.400 0.074 0.000 0.800 129 E CB -0.401 29.344 29.700 0.075 0.000 0.746 129 E HN 0.341 nan 8.360 nan 0.000 0.452 130 L N 0.932 122.131 121.223 -0.040 0.000 2.017 130 L HA -0.187 4.154 4.340 0.001 0.000 0.208 130 L C 2.159 178.986 176.870 -0.070 0.000 1.073 130 L CA 1.431 56.233 54.840 -0.063 0.000 0.745 130 L CB -0.107 41.880 42.059 -0.120 0.000 0.894 130 L HN 0.110 nan 8.230 nan 0.000 0.432 131 I N -0.614 119.850 120.570 -0.177 0.000 2.179 131 I HA -0.323 3.847 4.170 0.001 0.000 0.242 131 I C 2.365 178.467 176.117 -0.026 0.000 1.088 131 I CA 1.592 62.802 61.300 -0.150 0.000 1.357 131 I CB -0.277 37.596 38.000 -0.212 0.000 1.051 131 I HN 0.245 nan 8.210 nan 0.000 0.409 132 I N 0.438 121.013 120.570 0.009 0.000 2.226 132 I HA -0.276 3.894 4.170 0.001 0.000 0.245 132 I C 2.553 178.673 176.117 0.005 0.000 1.100 132 I CA 1.296 62.605 61.300 0.014 0.000 1.374 132 I CB -0.274 37.745 38.000 0.032 0.000 1.057 132 I HN 0.196 nan 8.210 nan 0.000 0.413 133 E N 0.273 120.487 120.200 0.023 0.000 2.106 133 E HA -0.267 4.084 4.350 0.001 0.000 0.192 133 E C 1.842 178.460 176.600 0.031 0.000 0.984 133 E CA 1.300 57.712 56.400 0.019 0.000 0.806 133 E CB -0.314 29.403 29.700 0.029 0.000 0.750 133 E HN 0.490 nan 8.360 nan 0.000 0.458 134 W N 0.306 121.530 121.300 -0.126 0.000 2.381 134 W HA -0.086 4.574 4.660 0.001 0.000 0.301 134 W C 1.651 178.070 176.519 -0.167 0.000 1.205 134 W CA 1.389 58.651 57.345 -0.139 0.000 1.285 134 W CB -0.280 29.081 29.460 -0.166 0.000 1.133 134 W HN 0.071 nan 8.180 nan 0.000 0.521 135 L N 0.870 122.079 121.223 -0.024 0.000 2.017 135 L HA -0.266 4.075 4.340 0.001 0.000 0.208 135 L C 2.717 179.420 176.870 -0.278 0.000 1.073 135 L CA 2.032 56.735 54.840 -0.228 0.000 0.745 135 L CB -1.040 40.942 42.059 -0.128 0.000 0.894 135 L HN -0.031 nan 8.230 nan 0.000 0.432 136 K N 0.147 120.443 120.400 -0.175 0.000 2.032 136 K HA -0.192 4.129 4.320 0.001 0.000 0.209 136 K C 1.995 178.488 176.600 -0.179 0.000 1.048 136 K CA 1.676 57.873 56.287 -0.151 0.000 0.927 136 K CB -0.365 32.082 32.500 -0.088 0.000 0.712 136 K HN 0.363 nan 8.250 nan 0.000 0.441 137 G N 0.477 109.147 108.800 -0.217 0.000 2.418 137 G HA2 -0.192 3.768 3.960 0.001 0.000 0.217 137 G HA3 -0.192 3.768 3.960 0.001 0.000 0.217 137 G C 1.501 176.224 174.900 -0.295 0.000 1.158 137 G CA 0.838 45.803 45.100 -0.225 0.000 0.771 137 G HN 0.215 nan 8.290 nan 0.000 0.545 138 V N 0.885 120.509 119.914 -0.483 0.000 2.343 138 V HA -0.112 4.008 4.120 0.001 0.000 0.247 138 V C 2.904 178.848 176.094 -0.250 0.000 1.051 138 V CA 1.433 63.452 62.300 -0.469 0.000 1.036 138 V CB -0.386 30.983 31.823 -0.757 0.000 0.654 138 V HN 0.341 nan 8.190 nan 0.000 0.451 139 L N -0.472 120.618 121.223 -0.222 0.000 2.141 139 L HA -0.171 4.169 4.340 0.001 0.000 0.209 139 L C 2.514 179.408 176.870 0.040 0.000 1.094 139 L CA 1.486 56.267 54.840 -0.097 0.000 0.763 139 L CB -0.557 41.353 42.059 -0.248 0.000 0.908 139 L HN 0.380 nan 8.230 nan 0.000 0.437 140 E N -0.438 119.741 120.200 -0.034 0.000 2.150 140 E HA -0.198 4.153 4.350 0.001 0.000 0.193 140 E C 2.168 178.758 176.600 -0.016 0.000 0.985 140 E CA 1.699 58.096 56.400 -0.004 0.000 0.814 140 E CB -0.035 29.642 29.700 -0.037 0.000 0.752 140 E HN 0.585 nan 8.360 nan 0.000 0.466 141 T N -0.661 113.863 114.554 -0.050 0.000 2.915 141 T HA -0.124 4.226 4.350 0.001 0.000 0.269 141 T C 1.686 176.369 174.700 -0.028 0.000 1.071 141 T CA 1.246 63.317 62.100 -0.049 0.000 1.132 141 T CB -0.168 68.656 68.868 -0.073 0.000 0.878 141 T HN -0.060 nan 8.240 nan 0.000 0.479 142 N N 1.323 120.024 118.700 0.002 0.000 2.494 142 N HA 0.152 4.892 4.740 0.001 0.000 0.182 142 N C 1.359 176.847 175.510 -0.037 0.000 1.076 142 N CA 0.994 54.054 53.050 0.017 0.000 0.908 142 N CB -0.327 38.226 38.487 0.110 0.000 0.967 142 N HN 0.735 nan 8.380 nan 0.000 0.449 143 G N -1.717 107.067 108.800 -0.027 0.000 2.148 143 G HA2 -0.241 3.720 3.960 0.001 0.000 0.203 143 G HA3 -0.241 3.720 3.960 0.001 0.000 0.203 143 G C -0.470 174.352 174.900 -0.131 0.000 0.993 143 G CA -0.320 44.726 45.100 -0.090 0.000 0.661 143 G HN 0.294 nan 8.290 nan 0.000 0.518 144 Y N 2.284 122.553 120.300 -0.053 0.000 2.346 144 Y HA 0.406 4.956 4.550 0.001 0.000 0.330 144 Y C 1.286 177.160 175.900 -0.043 0.000 1.178 144 Y CA 0.143 58.215 58.100 -0.047 0.000 1.331 144 Y CB 0.628 39.056 38.460 -0.054 0.000 1.253 144 Y HN 0.433 nan 8.280 nan 0.000 0.529 145 D N -0.006 120.464 120.400 0.117 0.000 2.384 145 D HA -0.006 4.635 4.640 0.001 0.000 0.244 145 D C 0.742 177.076 176.300 0.056 0.000 1.251 145 D CA -0.342 53.693 54.000 0.058 0.000 0.961 145 D CB 0.461 41.281 40.800 0.033 0.000 1.116 145 D HN 0.509 nan 8.370 nan 0.000 0.484 146 N N -0.480 118.235 118.700 0.025 0.000 2.043 146 N HA -0.261 4.479 4.740 0.001 0.000 0.193 146 N C 1.472 176.987 175.510 0.009 0.000 1.037 146 N CA 1.838 54.895 53.050 0.010 0.000 0.851 146 N CB -0.069 38.420 38.487 0.003 0.000 1.027 146 N HN 0.641 nan 8.380 nan 0.000 0.422 147 E N -0.699 119.510 120.200 0.015 0.000 2.072 147 E HA -0.112 4.238 4.350 0.001 0.000 0.191 147 E C 1.599 178.207 176.600 0.013 0.000 0.985 147 E CA 1.239 57.646 56.400 0.011 0.000 0.801 147 E CB -0.013 29.695 29.700 0.014 0.000 0.750 147 E HN 0.368 nan 8.360 nan 0.000 0.452 148 S N 0.121 115.845 115.700 0.041 0.000 2.387 148 S HA -0.082 4.389 4.470 0.001 0.000 0.226 148 S C 2.112 176.689 174.600 -0.039 0.000 1.026 148 S CA 0.876 59.107 58.200 0.052 0.000 0.972 148 S CB -0.073 63.235 63.200 0.181 0.000 0.814 148 S HN 0.169 nan 8.310 nan 0.000 0.477 149 S N 1.728 117.409 115.700 -0.031 0.000 2.359 149 S HA -0.061 4.410 4.470 0.001 0.000 0.224 149 S C 1.819 176.353 174.600 -0.111 0.000 1.035 149 S CA 1.012 59.140 58.200 -0.120 0.000 1.018 149 S CB -0.456 62.713 63.200 -0.051 0.000 0.876 149 S HN 0.291 nan 8.310 nan 0.000 0.448 150 L N 1.433 122.620 121.223 -0.059 0.000 2.046 150 L HA -0.027 4.313 4.340 0.001 0.000 0.208 150 L C 2.504 179.347 176.870 -0.045 0.000 1.077 150 L CA 1.849 56.660 54.840 -0.047 0.000 0.747 150 L CB -1.080 40.962 42.059 -0.027 0.000 0.896 150 L HN 0.293 nan 8.230 nan 0.000 0.432 151 S N -1.105 114.572 115.700 -0.038 0.000 2.356 151 S HA -0.190 4.281 4.470 0.001 0.000 0.223 151 S C 2.013 176.597 174.600 -0.026 0.000 1.032 151 S CA 1.664 59.849 58.200 -0.025 0.000 1.005 151 S CB -0.460 62.735 63.200 -0.009 0.000 0.867 151 S HN 0.371 nan 8.310 nan 0.000 0.449 152 L N 1.649 122.834 121.223 -0.063 0.000 2.093 152 L HA 0.205 4.546 4.340 0.001 0.000 0.208 152 L C 2.550 179.400 176.870 -0.034 0.000 1.085 152 L CA 1.791 56.597 54.840 -0.057 0.000 0.755 152 L CB -1.239 40.675 42.059 -0.242 0.000 0.904 152 L HN 0.360 nan 8.230 nan 0.000 0.435 153 A N -0.653 122.120 122.820 -0.078 0.000 1.883 153 A HA -0.258 4.062 4.320 0.001 0.000 0.217 153 A C 2.344 179.923 177.584 -0.010 0.000 1.186 153 A CA 2.043 54.047 52.037 -0.055 0.000 0.624 153 A CB -0.469 18.486 19.000 -0.075 0.000 0.822 153 A HN 0.465 nan 8.150 nan 0.000 0.444 154 K N -0.670 119.720 120.400 -0.017 0.000 2.057 154 K HA -0.154 4.167 4.320 0.001 0.000 0.206 154 K C 2.370 178.958 176.600 -0.019 0.000 1.050 154 K CA 1.529 57.805 56.287 -0.019 0.000 0.935 154 K CB -0.213 32.267 32.500 -0.033 0.000 0.715 154 K HN 0.604 nan 8.250 nan 0.000 0.439 155 Q N 0.626 120.421 119.800 -0.008 0.000 2.061 155 Q HA -0.178 4.162 4.340 0.001 0.000 0.204 155 Q C 2.170 178.157 176.000 -0.023 0.000 0.984 155 Q CA 1.522 57.302 55.803 -0.038 0.000 0.846 155 Q CB -0.212 28.540 28.738 0.024 0.000 0.902 155 Q HN 0.333 nan 8.270 nan 0.000 0.421 156 I N -0.107 120.529 120.570 0.110 0.000 2.179 156 I HA -0.276 3.895 4.170 0.001 0.000 0.242 156 I C 2.286 178.479 176.117 0.125 0.000 1.088 156 I CA 0.795 62.194 61.300 0.165 0.000 1.357 156 I CB -0.176 37.934 38.000 0.184 0.000 1.051 156 I HN 0.224 nan 8.210 nan 0.000 0.409 157 I N 0.199 120.845 120.570 0.126 0.000 2.353 157 I HA -0.216 3.955 4.170 0.001 0.000 0.248 157 I C 2.526 178.702 176.117 0.100 0.000 1.119 157 I CA 1.447 62.859 61.300 0.187 0.000 1.417 157 I CB -0.265 37.860 38.000 0.209 0.000 1.078 157 I HN 0.051 nan 8.210 nan 0.000 0.421 158 S N 0.480 116.183 115.700 0.005 0.000 2.359 158 S HA -0.197 4.274 4.470 0.001 0.000 0.224 158 S C 1.882 176.460 174.600 -0.037 0.000 1.035 158 S CA 1.813 59.985 58.200 -0.046 0.000 1.018 158 S CB -0.671 62.478 63.200 -0.086 0.000 0.876 158 S HN 0.488 nan 8.310 nan 0.000 0.448 159 L N 1.707 122.889 121.223 -0.068 0.000 2.093 159 L HA 0.025 4.365 4.340 0.001 0.000 0.208 159 L C 2.163 179.017 176.870 -0.027 0.000 1.085 159 L CA 1.312 56.096 54.840 -0.094 0.000 0.755 159 L CB -0.611 41.321 42.059 -0.213 0.000 0.904 159 L HN 0.109 nan 8.230 nan 0.000 0.435 160 V N -0.206 119.720 119.914 0.020 0.000 2.295 160 V HA -0.247 3.874 4.120 0.001 0.000 0.246 160 V C 2.635 178.824 176.094 0.158 0.000 1.049 160 V CA 1.881 64.240 62.300 0.098 0.000 1.024 160 V CB -0.599 31.354 31.823 0.216 0.000 0.648 160 V HN 0.457 nan 8.190 nan 0.000 0.447 161 E N 0.458 120.749 120.200 0.152 0.000 2.047 161 E HA -0.136 4.215 4.350 0.001 0.000 0.191 161 E C 2.341 178.989 176.600 0.080 0.000 0.987 161 E CA 1.496 57.986 56.400 0.150 0.000 0.799 161 E CB -0.725 29.060 29.700 0.141 0.000 0.752 161 E HN 0.612 nan 8.360 nan 0.000 0.449 162 G N 0.861 109.684 108.800 0.038 0.000 2.402 162 G HA2 -0.191 3.769 3.960 0.001 0.000 0.216 162 G HA3 -0.191 3.769 3.960 0.001 0.000 0.216 162 G C 1.685 176.589 174.900 0.005 0.000 1.162 162 G CA 0.923 46.027 45.100 0.007 0.000 0.777 162 G HN 0.398 nan 8.290 nan 0.000 0.539 163 G N 0.713 109.543 108.800 0.050 0.000 2.408 163 G HA2 -0.099 3.862 3.960 0.001 0.000 0.217 163 G HA3 -0.099 3.862 3.960 0.001 0.000 0.217 163 G C 1.792 176.731 174.900 0.066 0.000 1.150 163 G CA 0.574 45.732 45.100 0.097 0.000 0.776 163 G HN 0.413 nan 8.290 nan 0.000 0.542 164 L N -0.514 120.766 121.223 0.094 0.000 2.056 164 L HA 0.011 4.352 4.340 0.001 0.000 0.207 164 L C 2.690 179.585 176.870 0.041 0.000 1.078 164 L CA 0.317 55.215 54.840 0.097 0.000 0.749 164 L CB -0.352 41.791 42.059 0.139 0.000 0.901 164 L HN 0.188 nan 8.230 nan 0.000 0.433 165 L N -0.256 120.969 121.223 0.004 0.000 2.042 165 L HA -0.223 4.117 4.340 0.001 0.000 0.210 165 L C 2.239 179.037 176.870 -0.121 0.000 1.076 165 L CA 1.848 56.665 54.840 -0.038 0.000 0.749 165 L CB -0.330 41.708 42.059 -0.035 0.000 0.893 165 L HN 0.131 nan 8.230 nan 0.000 0.432 166 L N -1.699 119.370 121.223 -0.256 0.000 2.162 166 L HA -0.009 4.331 4.340 0.001 0.000 0.205 166 L C 2.570 179.143 176.870 -0.496 0.000 1.086 166 L CA 0.785 55.298 54.840 -0.545 0.000 0.778 166 L CB -0.833 40.566 42.059 -1.100 0.000 0.928 166 L HN 0.269 nan 8.230 nan 0.000 0.446 167 A N 1.397 124.057 122.820 -0.266 0.000 1.933 167 A HA -0.204 4.117 4.320 0.001 0.000 0.218 167 A C 2.322 180.058 177.584 0.253 0.000 1.175 167 A CA 1.629 53.730 52.037 0.107 0.000 0.628 167 A CB -0.523 18.515 19.000 0.063 0.000 0.814 167 A HN 0.530 nan 8.150 nan 0.000 0.444 168 R N -0.036 120.567 120.500 0.172 0.000 2.276 168 R HA 0.143 4.483 4.340 0.001 0.000 0.203 168 R C 1.415 177.738 176.300 0.038 0.000 1.017 168 R CA 0.821 57.015 56.100 0.157 0.000 1.010 168 R CB -0.552 29.812 30.300 0.106 0.000 0.900 168 R HN 0.459 nan 8.270 nan 0.000 0.469 169 L N -0.040 121.162 121.223 -0.036 0.000 2.005 169 L HA -0.106 4.235 4.340 0.001 0.000 0.207 169 L C 1.297 178.054 176.870 -0.189 0.000 1.072 169 L CA 1.691 56.404 54.840 -0.212 0.000 0.744 169 L CB -0.389 41.383 42.059 -0.479 0.000 0.895 169 L HN 0.211 nan 8.230 nan 0.000 0.433 170 Y N -1.080 119.268 120.300 0.080 0.000 2.481 170 Y HA 0.342 4.893 4.550 0.001 0.000 0.247 170 Y C 1.617 177.601 175.900 0.140 0.000 1.151 170 Y CA 0.148 58.315 58.100 0.112 0.000 1.238 170 Y CB 0.282 38.839 38.460 0.161 0.000 1.179 170 Y HN 0.255 nan 8.280 nan 0.000 0.524 171 G N 1.378 110.372 108.800 0.325 0.000 2.258 171 G HA2 -0.337 3.624 3.960 0.001 0.000 0.274 171 G HA3 -0.337 3.624 3.960 0.001 0.000 0.274 171 G C -0.329 174.789 174.900 0.363 0.000 1.021 171 G CA 0.638 45.942 45.100 0.341 0.000 0.798 171 G HN 0.393 nan 8.290 nan 0.000 0.507 172 D N 0.177 120.822 120.400 0.407 0.000 2.352 172 D HA 0.306 4.946 4.640 0.001 0.000 0.245 172 D C 1.447 177.905 176.300 0.263 0.000 1.224 172 D CA -0.357 53.826 54.000 0.304 0.000 0.879 172 D CB 0.337 41.327 40.800 0.317 0.000 1.057 172 D HN 0.519 nan 8.370 nan 0.000 0.491 173 E N 1.408 121.686 120.200 0.129 0.000 2.268 173 E HA -0.106 4.245 4.350 0.001 0.000 0.195 173 E C 1.475 178.065 176.600 -0.018 0.000 0.995 173 E CA 0.842 57.246 56.400 0.008 0.000 0.836 173 E CB 0.221 29.936 29.700 0.026 0.000 0.763 173 E HN 0.514 nan 8.360 nan 0.000 0.491 174 T N 0.919 115.444 114.554 -0.049 0.000 2.803 174 T HA -0.171 4.180 4.350 0.001 0.000 0.269 174 T C 1.355 175.972 174.700 -0.138 0.000 1.052 174 T CA 1.022 63.043 62.100 -0.132 0.000 1.136 174 T CB -0.321 68.398 68.868 -0.247 0.000 0.864 174 T HN 0.125 nan 8.240 nan 0.000 0.467 175 F N 1.154 121.092 119.950 -0.020 0.000 2.126 175 F HA -0.005 4.522 4.527 0.001 0.000 0.299 175 F C 2.114 177.909 175.800 -0.007 0.000 1.096 175 F CA 0.931 58.926 58.000 -0.007 0.000 1.255 175 F CB -0.639 38.370 39.000 0.015 0.000 0.997 175 F HN 0.118 nan 8.300 nan 0.000 0.479 176 L N -0.757 120.551 121.223 0.142 0.000 2.179 176 L HA -0.106 4.235 4.340 0.001 0.000 0.208 176 L C 2.202 179.156 176.870 0.140 0.000 1.096 176 L CA 0.993 55.929 54.840 0.160 0.000 0.779 176 L CB -0.702 41.343 42.059 -0.022 0.000 0.922 176 L HN 0.129 nan 8.230 nan 0.000 0.443 177 E N 0.584 120.790 120.200 0.010 0.000 2.118 177 E HA -0.178 4.173 4.350 0.001 0.000 0.195 177 E C 2.252 178.747 176.600 -0.175 0.000 0.992 177 E CA 1.104 57.438 56.400 -0.110 0.000 0.804 177 E CB -0.281 29.328 29.700 -0.153 0.000 0.741 177 E HN 0.558 nan 8.360 nan 0.000 0.458 178 G N 0.915 109.699 108.800 -0.027 0.000 2.432 178 G HA2 -0.228 3.733 3.960 0.001 0.000 0.219 178 G HA3 -0.228 3.733 3.960 0.001 0.000 0.219 178 G C 1.729 176.665 174.900 0.060 0.000 1.135 178 G CA 0.674 45.817 45.100 0.072 0.000 0.767 178 G HN 0.114 nan 8.290 nan 0.000 0.550 179 V N 0.646 120.544 119.914 -0.026 0.000 2.287 179 V HA -0.151 3.969 4.120 0.001 0.000 0.248 179 V C 2.962 178.970 176.094 -0.143 0.000 1.053 179 V CA 1.766 63.962 62.300 -0.174 0.000 1.027 179 V CB -0.443 31.031 31.823 -0.582 0.000 0.646 179 V HN 0.196 nan 8.190 nan 0.000 0.447 180 R N -0.473 119.964 120.500 -0.104 0.000 2.081 180 R HA -0.124 4.217 4.340 0.001 0.000 0.235 180 R C 2.228 178.547 176.300 0.032 0.000 1.131 180 R CA 1.690 57.780 56.100 -0.017 0.000 0.960 180 R CB -0.874 29.449 30.300 0.039 0.000 0.856 180 R HN 0.706 nan 8.270 nan 0.000 0.436 181 H N -1.460 117.647 119.070 0.061 0.000 2.352 181 H HA -0.169 4.388 4.556 0.001 0.000 0.299 181 H C 1.768 177.137 175.328 0.070 0.000 1.097 181 H CA 1.558 57.640 56.048 0.056 0.000 1.311 181 H CB -0.184 29.612 29.762 0.056 0.000 1.377 181 H HN 0.139 nan 8.280 nan 0.000 0.504 182 F N 1.149 121.154 119.950 0.091 0.000 2.102 182 F HA -0.184 4.344 4.527 0.001 0.000 0.298 182 F C 2.055 177.866 175.800 0.019 0.000 1.105 182 F CA 1.287 59.306 58.000 0.032 0.000 1.239 182 F CB -0.448 38.547 39.000 -0.008 0.000 0.991 182 F HN 0.027 nan 8.300 nan 0.000 0.474 183 I N 0.282 120.789 120.570 -0.105 0.000 2.179 183 I HA -0.299 3.872 4.170 0.001 0.000 0.242 183 I C 2.022 178.054 176.117 -0.141 0.000 1.088 183 I CA 1.605 62.800 61.300 -0.176 0.000 1.357 183 I CB -0.608 37.384 38.000 -0.013 0.000 1.051 183 I HN 0.068 nan 8.210 nan 0.000 0.409 184 D N 0.317 120.694 120.400 -0.039 0.000 2.117 184 D HA -0.173 4.467 4.640 0.001 0.000 0.197 184 D C 2.272 178.551 176.300 -0.035 0.000 0.987 184 D CA 1.078 55.076 54.000 -0.004 0.000 0.829 184 D CB -0.264 40.575 40.800 0.064 0.000 0.961 184 D HN 0.334 nan 8.370 nan 0.000 0.460 185 Q N -0.265 119.501 119.800 -0.056 0.000 2.187 185 Q HA -0.007 4.333 4.340 0.001 0.000 0.199 185 Q C 1.980 177.909 176.000 -0.118 0.000 0.957 185 Q CA 0.974 56.740 55.803 -0.063 0.000 0.857 185 Q CB -0.053 28.666 28.738 -0.031 0.000 0.929 185 Q HN 0.305 nan 8.270 nan 0.000 0.453 186 T N 0.798 115.195 114.554 -0.261 0.000 2.894 186 T HA 0.121 4.472 4.350 0.001 0.000 0.258 186 T C 1.065 175.699 174.700 -0.111 0.000 1.043 186 T CA 0.302 62.233 62.100 -0.281 0.000 1.141 186 T CB 0.168 68.630 68.868 -0.677 0.000 0.873 186 T HN 0.075 nan 8.240 nan 0.000 0.449 187 I N 3.693 124.196 120.570 -0.110 0.000 2.301 187 I HA 0.225 4.395 4.170 0.001 0.000 0.292 187 I C 0.472 176.601 176.117 0.020 0.000 1.046 187 I CA -0.706 60.604 61.300 0.017 0.000 1.282 187 I CB 0.553 38.544 38.000 -0.016 0.000 1.409 187 I HN 0.111 nan 8.210 nan 0.000 0.484 188 K N 0.000 120.422 120.400 0.037 0.000 2.780 188 K HA 0.000 4.321 4.320 0.001 0.000 0.191 188 K CA 0.000 56.285 56.287 -0.004 0.000 0.838 188 K CB 0.000 32.485 32.500 -0.025 0.000 1.064 188 K HN 0.000 nan 8.250 nan 0.000 0.543