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 2qtm_1_B DATA FIRST_RESID 1 DATA SEQUENCE MRKIGIIGGT FDPPHYGHLL IANEVYHALN LEEVWFLPNQ IPPHKQGRDI DATA SEQUENCE TSVESRLQML ELATEAEEHF SICLEELSRK GPSYTYDTML QLTKKYPDVQ DATA SEQUENCE FHFIIGGDMV EYLPKWYNIE ALLDLVTFVG VARPGYKLRT PYPITTVEIP DATA SEQUENCE EFAVSSSLLR ERYKEKKTCK YLLPEKVQVY IERNGLYES 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 0.000 176.265 176.300 -0.059 0.000 1.140 1 M CA 0.000 55.274 55.300 -0.044 0.000 0.988 1 M CB 0.000 32.573 32.600 -0.045 0.000 1.302 2 R N 1.839 122.288 120.500 -0.086 0.000 2.389 2 R HA 0.361 4.701 4.340 0.001 0.000 0.295 2 R C -0.186 176.023 176.300 -0.152 0.000 1.075 2 R CA -0.118 55.920 56.100 -0.102 0.000 1.005 2 R CB 1.081 31.318 30.300 -0.105 0.000 0.987 2 R HN 0.450 nan 8.270 nan 0.000 0.452 3 K N 3.880 124.217 120.400 -0.105 0.000 2.264 3 K HA 0.375 4.695 4.320 0.001 0.000 0.277 3 K C -0.328 176.184 176.600 -0.146 0.000 1.067 3 K CA -0.058 56.190 56.287 -0.065 0.000 0.900 3 K CB 1.003 33.475 32.500 -0.047 0.000 1.124 3 K HN 0.379 nan 8.250 nan 0.000 0.469 4 I N 2.029 122.470 120.570 -0.216 0.000 2.466 4 I HA 0.269 4.440 4.170 0.001 0.000 0.289 4 I C 0.368 176.376 176.117 -0.182 0.000 1.026 4 I CA -0.895 60.197 61.300 -0.347 0.000 1.078 4 I CB 2.104 39.632 38.000 -0.788 0.000 1.249 4 I HN 0.652 nan 8.210 nan 0.000 0.429 5 G N 6.978 115.676 108.800 -0.170 0.000 2.395 5 G HA2 0.600 4.561 3.960 0.001 0.000 0.283 5 G HA3 0.600 4.561 3.960 0.001 0.000 0.283 5 G C -0.549 174.229 174.900 -0.203 0.000 1.178 5 G CA -0.316 44.715 45.100 -0.115 0.000 0.837 5 G HN 0.351 nan 8.290 nan 0.000 0.518 6 I N 1.989 122.425 120.570 -0.223 0.000 2.433 6 I HA 0.405 4.576 4.170 0.001 0.000 0.292 6 I C -0.297 175.477 176.117 -0.572 0.000 1.001 6 I CA -0.767 60.331 61.300 -0.337 0.000 1.119 6 I CB 1.692 39.491 38.000 -0.335 0.000 1.289 6 I HN 0.294 nan 8.210 nan 0.000 0.438 7 I N 5.031 125.314 120.570 -0.479 0.000 2.410 7 I HA 0.443 4.613 4.170 0.001 0.000 0.286 7 I C 0.569 176.587 176.117 -0.165 0.000 1.009 7 I CA -0.394 60.663 61.300 -0.404 0.000 1.111 7 I CB 2.055 39.829 38.000 -0.376 0.000 1.262 7 I HN 0.620 nan 8.210 nan 0.000 0.443 8 G N 3.476 112.154 108.800 -0.204 0.000 2.462 8 G HA2 0.830 4.791 3.960 0.001 0.000 0.319 8 G HA3 0.830 4.791 3.960 0.001 0.000 0.319 8 G C -0.285 174.577 174.900 -0.063 0.000 1.171 8 G CA -0.427 44.697 45.100 0.040 0.000 0.920 8 G HN 0.896 nan 8.290 nan 0.000 0.499 9 G N -1.366 107.353 108.800 -0.135 0.000 2.320 9 G HA2 0.475 4.435 3.960 0.001 0.000 0.297 9 G HA3 0.475 4.435 3.960 0.001 0.000 0.297 9 G C 0.581 175.275 174.900 -0.344 0.000 1.344 9 G CA 0.886 45.731 45.100 -0.425 0.000 0.851 9 G HN 1.220 nan 8.290 nan 0.000 0.567 10 T N -2.949 111.430 114.554 -0.292 0.000 2.976 10 T HA 0.225 4.576 4.350 0.001 0.000 0.257 10 T C 1.299 176.034 174.700 0.058 0.000 1.051 10 T CA 1.521 63.587 62.100 -0.056 0.000 1.141 10 T CB -0.284 68.576 68.868 -0.013 0.000 0.881 10 T HN 1.466 nan 8.240 nan 0.000 0.461 11 F N 1.561 121.488 119.950 -0.037 0.000 3.039 11 F HA -0.105 4.423 4.527 0.001 0.000 0.287 11 F C -0.002 175.795 175.800 -0.005 0.000 0.956 11 F CA 0.363 58.292 58.000 -0.118 0.000 0.971 11 F CB -2.103 36.751 39.000 -0.244 0.000 0.943 11 F HN 0.310 nan 8.300 nan 0.000 0.766 12 D N 1.080 121.574 120.400 0.157 0.000 2.634 12 D HA 0.305 4.945 4.640 0.001 0.000 0.318 12 D C -2.457 173.919 176.300 0.127 0.000 1.226 12 D CA -1.777 52.343 54.000 0.201 0.000 0.899 12 D CB 1.106 42.010 40.800 0.173 0.000 1.025 12 D HN 0.071 nan 8.370 nan 0.000 0.501 13 P HA 0.524 nan 4.420 nan 0.000 0.292 13 P C -2.973 174.457 177.300 0.216 0.000 1.304 13 P CA -1.880 61.352 63.100 0.220 0.000 0.848 13 P CB 1.841 33.695 31.700 0.255 0.000 1.260 14 P HA 0.227 nan 4.420 nan 0.000 0.276 14 P C -0.854 176.518 177.300 0.119 0.000 1.244 14 P CA 0.498 63.702 63.100 0.173 0.000 0.801 14 P CB 0.301 32.013 31.700 0.020 0.000 1.006 15 H N -2.956 116.336 119.070 0.369 0.000 2.960 15 H HA 0.306 4.862 4.556 0.001 0.000 0.323 15 H C 0.331 175.663 175.328 0.006 0.000 1.326 15 H CA -0.810 55.240 56.048 0.003 0.000 1.124 15 H CB -0.489 29.209 29.762 -0.106 0.000 1.853 15 H HN 0.183 nan 8.280 nan 0.000 0.536 16 Y N 0.214 120.681 120.300 0.279 0.000 2.384 16 Y HA -0.128 4.422 4.550 0.001 0.000 0.289 16 Y C 2.517 178.600 175.900 0.305 0.000 1.152 16 Y CA 0.983 59.260 58.100 0.295 0.000 1.258 16 Y CB -0.094 38.606 38.460 0.399 0.000 0.979 16 Y HN 0.914 nan 8.280 nan 0.000 0.549 17 G N -1.008 108.020 108.800 0.379 0.000 2.422 17 G HA2 -0.242 3.718 3.960 0.001 0.000 0.218 17 G HA3 -0.242 3.718 3.960 0.001 0.000 0.218 17 G C 0.983 176.023 174.900 0.233 0.000 1.140 17 G CA 1.058 46.290 45.100 0.221 0.000 0.775 17 G HN 0.479 nan 8.290 nan 0.000 0.545 18 H N -0.150 119.087 119.070 0.278 0.000 2.333 18 H HA 0.144 4.701 4.556 0.001 0.000 0.302 18 H C 2.615 178.107 175.328 0.273 0.000 1.075 18 H CA 0.928 57.101 56.048 0.209 0.000 1.348 18 H CB 0.003 29.882 29.762 0.195 0.000 1.393 18 H HN 0.212 nan 8.280 nan 0.000 0.509 19 L N -0.100 121.370 121.223 0.413 0.000 2.072 19 L HA -0.132 4.208 4.340 0.001 0.000 0.205 19 L C 2.334 179.421 176.870 0.361 0.000 1.079 19 L CA 0.437 55.505 54.840 0.380 0.000 0.752 19 L CB -0.285 42.042 42.059 0.447 0.000 0.906 19 L HN 0.241 nan 8.230 nan 0.000 0.436 20 L N 0.440 121.887 121.223 0.373 0.000 2.012 20 L HA -0.220 4.120 4.340 0.001 0.000 0.210 20 L C 2.360 179.374 176.870 0.240 0.000 1.073 20 L CA 1.848 56.872 54.840 0.307 0.000 0.748 20 L CB -0.418 41.836 42.059 0.324 0.000 0.891 20 L HN 0.082 nan 8.230 nan 0.000 0.431 21 I N -0.444 120.248 120.570 0.203 0.000 2.226 21 I HA -0.297 3.874 4.170 0.001 0.000 0.245 21 I C 2.587 178.757 176.117 0.088 0.000 1.100 21 I CA 1.126 62.507 61.300 0.135 0.000 1.374 21 I CB -0.692 37.372 38.000 0.107 0.000 1.057 21 I HN 0.414 nan 8.210 nan 0.000 0.413 22 A N 0.855 123.684 122.820 0.014 0.000 1.858 22 A HA -0.275 4.045 4.320 0.001 0.000 0.216 22 A C 2.198 179.881 177.584 0.164 0.000 1.190 22 A CA 2.135 54.073 52.037 -0.165 0.000 0.617 22 A CB -1.015 17.553 19.000 -0.719 0.000 0.827 22 A HN 0.521 nan 8.150 nan 0.000 0.443 23 N N -0.763 118.168 118.700 0.385 0.000 2.120 23 N HA -0.179 4.561 4.740 0.001 0.000 0.188 23 N C 1.599 177.438 175.510 0.549 0.000 1.024 23 N CA 1.434 54.854 53.050 0.618 0.000 0.852 23 N CB -0.119 38.705 38.487 0.562 0.000 1.003 23 N HN 0.436 nan 8.380 nan 0.000 0.424 24 E N 0.616 121.021 120.200 0.341 0.000 2.031 24 E HA -0.106 4.244 4.350 0.001 0.000 0.193 24 E C 2.213 178.952 176.600 0.230 0.000 0.994 24 E CA 0.783 57.338 56.400 0.259 0.000 0.800 24 E CB -0.453 29.349 29.700 0.168 0.000 0.752 24 E HN 0.228 nan 8.360 nan 0.000 0.447 25 V N 1.142 121.160 119.914 0.173 0.000 2.427 25 V HA -0.248 3.873 4.120 0.001 0.000 0.248 25 V C 2.260 178.410 176.094 0.093 0.000 1.051 25 V CA 1.652 64.010 62.300 0.097 0.000 1.048 25 V CB -0.739 31.109 31.823 0.042 0.000 0.666 25 V HN 0.232 nan 8.190 nan 0.000 0.456 26 Y N 1.192 121.524 120.300 0.053 0.000 2.151 26 Y HA -0.324 4.227 4.550 0.001 0.000 0.284 26 Y C 2.450 178.297 175.900 -0.088 0.000 1.166 26 Y CA 2.345 60.450 58.100 0.008 0.000 1.163 26 Y CB -0.400 38.152 38.460 0.152 0.000 0.974 26 Y HN 0.431 nan 8.280 nan 0.000 0.511 27 H N -1.084 118.004 119.070 0.030 0.000 2.329 27 H HA 0.145 4.702 4.556 0.001 0.000 0.306 27 H C 2.357 177.638 175.328 -0.079 0.000 1.062 27 H CA 1.225 57.228 56.048 -0.076 0.000 1.364 27 H CB -0.539 29.257 29.762 0.058 0.000 1.409 27 H HN 0.362 nan 8.280 nan 0.000 0.519 28 A N 0.736 123.617 122.820 0.102 0.000 1.917 28 A HA -0.139 4.181 4.320 0.001 0.000 0.219 28 A C 1.789 179.357 177.584 -0.026 0.000 1.182 28 A CA 1.571 53.632 52.037 0.040 0.000 0.633 28 A CB -0.612 18.419 19.000 0.051 0.000 0.819 28 A HN 0.372 nan 8.150 nan 0.000 0.448 29 L N -1.045 120.129 121.223 -0.082 0.000 2.769 29 L HA 0.132 4.472 4.340 0.001 0.000 0.240 29 L C -0.348 176.399 176.870 -0.205 0.000 1.163 29 L CA -0.291 54.464 54.840 -0.143 0.000 0.962 29 L CB -0.344 41.589 42.059 -0.210 0.000 1.258 29 L HN 0.352 nan 8.230 nan 0.000 0.513 30 N N 1.595 120.152 118.700 -0.239 0.000 2.688 30 N HA -0.169 4.572 4.740 0.001 0.000 0.258 30 N C -0.273 175.042 175.510 -0.324 0.000 1.016 30 N CA 0.798 53.664 53.050 -0.308 0.000 0.747 30 N CB -1.390 36.984 38.487 -0.189 0.000 0.895 30 N HN 0.361 nan 8.380 nan 0.000 0.543 31 L N 0.040 121.029 121.223 -0.390 0.000 2.468 31 L HA 0.202 4.543 4.340 0.001 0.000 0.254 31 L C 1.946 178.747 176.870 -0.114 0.000 1.171 31 L CA -0.642 54.061 54.840 -0.228 0.000 0.809 31 L CB 0.523 42.508 42.059 -0.123 0.000 1.155 31 L HN 0.021 nan 8.230 nan 0.000 0.473 32 E N 0.576 120.781 120.200 0.009 0.000 2.051 32 E HA 0.021 4.371 4.350 0.001 0.000 0.189 32 E C -0.184 176.600 176.600 0.305 0.000 0.979 32 E CA 1.042 57.507 56.400 0.108 0.000 0.803 32 E CB 0.342 30.057 29.700 0.025 0.000 0.761 32 E HN 0.624 nan 8.360 nan 0.000 0.451 33 E N -0.956 119.385 120.200 0.236 0.000 2.454 33 E HA 0.458 4.808 4.350 0.001 0.000 0.279 33 E C -1.406 175.287 176.600 0.154 0.000 1.029 33 E CA -0.562 56.004 56.400 0.278 0.000 0.831 33 E CB 2.600 32.495 29.700 0.325 0.000 1.405 33 E HN -0.216 nan 8.360 nan 0.000 0.463 34 V N 1.059 121.098 119.914 0.208 0.000 2.588 34 V HA 0.437 4.558 4.120 0.001 0.000 0.304 34 V C -1.344 174.842 176.094 0.154 0.000 1.042 34 V CA -0.809 61.480 62.300 -0.018 0.000 0.877 34 V CB 1.165 32.849 31.823 -0.231 0.000 0.996 34 V HN 0.538 nan 8.190 nan 0.000 0.425 35 W N 3.508 124.680 121.300 -0.213 0.000 2.529 35 W HA 0.656 5.316 4.660 0.001 0.000 0.321 35 W C -0.711 175.605 176.519 -0.338 0.000 1.047 35 W CA -1.818 55.436 57.345 -0.152 0.000 1.216 35 W CB 1.101 30.518 29.460 -0.071 0.000 1.357 35 W HN 0.354 nan 8.180 nan 0.000 0.489 36 F N 3.745 123.676 119.950 -0.031 0.000 2.391 36 F HA 0.324 4.851 4.527 0.001 0.000 0.359 36 F C 0.520 176.220 175.800 -0.167 0.000 1.122 36 F CA -0.580 57.297 58.000 -0.204 0.000 1.120 36 F CB 0.707 39.329 39.000 -0.631 0.000 1.142 36 F HN -0.052 nan 8.300 nan 0.000 0.483 37 L N 6.757 128.066 121.223 0.144 0.000 2.353 37 L HA 0.389 4.729 4.340 0.001 0.000 0.269 37 L C -2.382 174.648 176.870 0.266 0.000 1.085 37 L CA -1.927 53.001 54.840 0.148 0.000 0.938 37 L CB 0.857 42.996 42.059 0.132 0.000 1.312 37 L HN 0.282 nan 8.230 nan 0.000 0.429 38 P HA 0.037 nan 4.420 nan 0.000 0.268 38 P C -0.865 176.530 177.300 0.158 0.000 1.205 38 P CA -0.109 63.154 63.100 0.272 0.000 0.771 38 P CB 0.468 32.230 31.700 0.103 0.000 0.858 39 N N 1.722 120.502 118.700 0.135 0.000 2.530 39 N HA 0.153 4.893 4.740 0.001 0.000 0.277 39 N C 0.130 175.658 175.510 0.030 0.000 1.168 39 N CA -0.290 52.795 53.050 0.057 0.000 0.979 39 N CB 0.118 38.619 38.487 0.022 0.000 1.141 39 N HN 0.382 nan 8.380 nan 0.000 0.459 40 Q N 0.948 120.747 119.800 -0.002 0.000 2.354 40 Q HA 0.329 4.670 4.340 0.001 0.000 0.244 40 Q C -0.439 175.545 176.000 -0.026 0.000 0.969 40 Q CA -0.139 55.652 55.803 -0.019 0.000 0.885 40 Q CB 0.504 29.218 28.738 -0.041 0.000 1.241 40 Q HN 0.523 nan 8.270 nan 0.000 0.461 41 I N 5.216 125.771 120.570 -0.025 0.000 2.556 41 I HA 0.135 4.305 4.170 0.001 0.000 0.284 41 I C -1.808 174.277 176.117 -0.053 0.000 1.114 41 I CA -1.705 59.580 61.300 -0.026 0.000 1.418 41 I CB 0.708 38.697 38.000 -0.017 0.000 1.394 41 I HN 0.612 nan 8.210 nan 0.000 0.552 42 P HA 0.192 nan 4.420 nan 0.000 0.274 42 P C -2.454 174.782 177.300 -0.106 0.000 1.231 42 P CA -1.202 61.844 63.100 -0.089 0.000 0.790 42 P CB -0.088 31.569 31.700 -0.071 0.000 0.951 43 P HA -0.016 nan 4.420 nan 0.000 0.272 43 P C 0.072 177.221 177.300 -0.251 0.000 1.223 43 P CA 0.370 63.296 63.100 -0.290 0.000 0.784 43 P CB 0.197 31.619 31.700 -0.464 0.000 0.923 44 H N -3.057 115.998 119.070 -0.025 0.000 5.013 44 H HA -0.189 4.368 4.556 0.001 0.000 0.092 44 H C 0.908 176.227 175.328 -0.015 0.000 0.584 44 H CA 1.353 57.390 56.048 -0.019 0.000 1.167 44 H CB -1.119 28.631 29.762 -0.019 0.000 0.604 44 H HN 0.393 nan 8.280 nan 0.000 0.631 45 K N 2.372 122.819 120.400 0.077 0.000 2.518 45 K HA -0.083 4.238 4.320 0.001 0.000 0.276 45 K C 0.430 177.052 176.600 0.037 0.000 0.974 45 K CA 0.385 56.697 56.287 0.041 0.000 0.986 45 K CB 0.373 32.876 32.500 0.004 0.000 0.901 45 K HN 0.271 nan 8.250 nan 0.000 0.497 46 Q N 0.695 120.516 119.800 0.035 0.000 2.275 46 Q HA -0.203 4.138 4.340 0.001 0.000 0.358 46 Q C 0.658 176.675 176.000 0.027 0.000 1.225 46 Q CA 1.192 57.014 55.803 0.032 0.000 1.106 46 Q CB -1.990 26.768 28.738 0.033 0.000 1.359 46 Q HN 0.769 nan 8.270 nan 0.000 0.413 47 G N -0.211 108.610 108.800 0.034 0.000 3.262 47 G HA2 -0.007 3.954 3.960 0.001 0.000 0.222 47 G HA3 -0.007 3.954 3.960 0.001 0.000 0.222 47 G C 0.765 175.678 174.900 0.021 0.000 1.269 47 G CA 0.057 45.174 45.100 0.028 0.000 1.032 47 G HN 0.311 nan 8.290 nan 0.000 0.502 48 R N -0.682 119.830 120.500 0.020 0.000 3.091 48 R HA 0.301 4.641 4.340 0.001 0.000 0.197 48 R C -0.845 175.463 176.300 0.013 0.000 1.554 48 R CA -0.704 55.406 56.100 0.016 0.000 0.895 48 R CB 0.310 30.621 30.300 0.018 0.000 2.235 48 R HN 0.061 nan 8.270 nan 0.000 0.512 49 D N 1.210 121.619 120.400 0.014 0.000 2.393 49 D HA 0.311 4.952 4.640 0.001 0.000 0.232 49 D C -0.576 175.737 176.300 0.022 0.000 1.192 49 D CA -0.235 53.772 54.000 0.010 0.000 0.882 49 D CB -0.026 40.778 40.800 0.007 0.000 1.038 49 D HN 0.375 nan 8.370 nan 0.000 0.499 50 I N -1.151 119.429 120.570 0.016 0.000 3.263 50 I HA 0.476 4.647 4.170 0.001 0.000 0.314 50 I C -0.373 175.748 176.117 0.007 0.000 1.269 50 I CA -1.087 60.234 61.300 0.034 0.000 0.942 50 I CB 1.730 39.761 38.000 0.052 0.000 1.305 50 I HN -0.090 nan 8.210 nan 0.000 0.474 51 T N 2.523 117.089 114.554 0.020 0.000 2.928 51 T HA 0.235 4.585 4.350 0.001 0.000 0.305 51 T C 0.373 175.077 174.700 0.007 0.000 1.035 51 T CA 0.060 62.154 62.100 -0.010 0.000 1.145 51 T CB 0.161 69.047 68.868 0.031 0.000 0.963 51 T HN 0.775 nan 8.240 nan 0.000 0.545 52 S N 2.112 117.807 115.700 -0.008 0.000 2.601 52 S HA 0.184 4.655 4.470 0.001 0.000 0.271 52 S C 1.854 176.454 174.600 -0.001 0.000 1.305 52 S CA -0.572 57.625 58.200 -0.005 0.000 1.022 52 S CB 0.985 64.178 63.200 -0.011 0.000 0.940 52 S HN 0.643 nan 8.310 nan 0.000 0.525 53 V N -0.437 119.474 119.914 -0.004 0.000 2.568 53 V HA -0.163 3.957 4.120 0.001 0.000 0.253 53 V C 1.963 178.042 176.094 -0.026 0.000 1.072 53 V CA 1.934 64.229 62.300 -0.008 0.000 1.084 53 V CB -1.542 30.273 31.823 -0.013 0.000 0.676 53 V HN 0.841 nan 8.190 nan 0.000 0.469 54 E N 1.735 121.920 120.200 -0.025 0.000 2.085 54 E HA -0.136 4.214 4.350 0.001 0.000 0.194 54 E C 2.412 178.987 176.600 -0.041 0.000 0.994 54 E CA 1.944 58.324 56.400 -0.033 0.000 0.801 54 E CB -0.573 29.116 29.700 -0.019 0.000 0.743 54 E HN 0.697 nan 8.360 nan 0.000 0.453 55 S N 0.405 116.099 115.700 -0.011 0.000 2.383 55 S HA -0.081 4.390 4.470 0.001 0.000 0.227 55 S C 1.803 176.346 174.600 -0.094 0.000 1.026 55 S CA 0.916 59.119 58.200 0.005 0.000 0.981 55 S CB -0.144 63.106 63.200 0.083 0.000 0.818 55 S HN 0.200 nan 8.310 nan 0.000 0.472 56 R N 0.631 121.103 120.500 -0.046 0.000 2.073 56 R HA -0.019 4.321 4.340 0.001 0.000 0.234 56 R C 1.953 178.173 176.300 -0.133 0.000 1.134 56 R CA 0.958 57.033 56.100 -0.042 0.000 0.952 56 R CB -0.586 29.730 30.300 0.027 0.000 0.850 56 R HN 0.230 nan 8.270 nan 0.000 0.433 57 L N 1.289 122.429 121.223 -0.138 0.000 2.042 57 L HA -0.213 4.128 4.340 0.001 0.000 0.210 57 L C 2.479 179.202 176.870 -0.245 0.000 1.076 57 L CA 1.752 56.482 54.840 -0.184 0.000 0.749 57 L CB -0.908 41.069 42.059 -0.138 0.000 0.893 57 L HN 0.179 nan 8.230 nan 0.000 0.432 58 Q N -1.078 118.552 119.800 -0.284 0.000 2.002 58 Q HA -0.196 4.144 4.340 0.001 0.000 0.204 58 Q C 2.288 177.984 176.000 -0.506 0.000 0.988 58 Q CA 1.795 57.354 55.803 -0.408 0.000 0.843 58 Q CB -0.453 27.946 28.738 -0.564 0.000 0.908 58 Q HN 0.503 nan 8.270 nan 0.000 0.420 59 M N 0.167 119.412 119.600 -0.591 0.000 2.082 59 M HA -0.188 4.293 4.480 0.001 0.000 0.258 59 M C 2.341 178.457 176.300 -0.308 0.000 1.069 59 M CA 1.298 56.341 55.300 -0.428 0.000 1.102 59 M CB -0.476 31.971 32.600 -0.255 0.000 1.336 59 M HN 0.163 nan 8.290 nan 0.000 0.404 60 L N 0.113 121.146 121.223 -0.316 0.000 2.083 60 L HA -0.239 4.101 4.340 0.001 0.000 0.209 60 L C 2.493 179.131 176.870 -0.386 0.000 1.083 60 L CA 1.555 56.150 54.840 -0.408 0.000 0.752 60 L CB -0.282 41.482 42.059 -0.492 0.000 0.899 60 L HN 0.310 nan 8.230 nan 0.000 0.433 61 E N 0.017 120.030 120.200 -0.312 0.000 2.046 61 E HA -0.208 4.143 4.350 0.001 0.000 0.190 61 E C 2.102 178.575 176.600 -0.213 0.000 0.982 61 E CA 1.161 57.412 56.400 -0.249 0.000 0.800 61 E CB -0.222 29.354 29.700 -0.206 0.000 0.756 61 E HN 0.202 nan 8.360 nan 0.000 0.449 62 L N 0.699 121.793 121.223 -0.215 0.000 2.043 62 L HA -0.116 4.224 4.340 0.001 0.000 0.212 62 L C 2.417 179.205 176.870 -0.138 0.000 1.075 62 L CA 2.105 56.853 54.840 -0.153 0.000 0.752 62 L CB -1.821 40.150 42.059 -0.148 0.000 0.891 62 L HN 0.311 nan 8.230 nan 0.000 0.432 63 A N -1.099 121.609 122.820 -0.188 0.000 2.066 63 A HA -0.098 4.223 4.320 0.001 0.000 0.218 63 A C 1.984 179.465 177.584 -0.170 0.000 1.157 63 A CA 1.738 53.667 52.037 -0.180 0.000 0.670 63 A CB -0.544 18.315 19.000 -0.235 0.000 0.804 63 A HN 0.546 nan 8.150 nan 0.000 0.453 64 T N -2.592 111.832 114.554 -0.218 0.000 3.040 64 T HA 0.126 4.476 4.350 0.001 0.000 0.266 64 T C 1.263 175.906 174.700 -0.094 0.000 1.005 64 T CA 0.503 62.507 62.100 -0.160 0.000 0.906 64 T CB -0.074 68.599 68.868 -0.324 0.000 1.082 64 T HN 0.696 nan 8.240 nan 0.000 0.531 65 E N 2.128 122.271 120.200 -0.095 0.000 2.153 65 E HA -0.049 4.301 4.350 0.001 0.000 0.194 65 E C 2.054 178.628 176.600 -0.043 0.000 0.988 65 E CA 1.120 57.479 56.400 -0.068 0.000 0.811 65 E CB -0.467 29.195 29.700 -0.064 0.000 0.746 65 E HN 0.566 nan 8.360 nan 0.000 0.466 66 A N 0.627 123.428 122.820 -0.033 0.000 2.235 66 A HA 0.013 4.334 4.320 0.001 0.000 0.208 66 A C 0.209 177.771 177.584 -0.037 0.000 1.172 66 A CA 0.221 52.248 52.037 -0.017 0.000 0.786 66 A CB -0.013 18.994 19.000 0.011 0.000 0.804 66 A HN 0.141 nan 8.150 nan 0.000 0.479 67 E N -0.371 119.770 120.200 -0.099 0.000 2.155 67 E HA 0.288 4.639 4.350 0.001 0.000 0.264 67 E C 0.430 176.973 176.600 -0.095 0.000 0.886 67 E CA -0.427 55.843 56.400 -0.217 0.000 0.752 67 E CB 1.264 30.424 29.700 -0.899 0.000 1.133 67 E HN 0.176 nan 8.360 nan 0.000 0.414 68 E N 1.452 121.704 120.200 0.086 0.000 2.150 68 E HA -0.161 4.189 4.350 0.001 0.000 0.193 68 E C 0.964 177.633 176.600 0.114 0.000 0.985 68 E CA 0.940 57.385 56.400 0.075 0.000 0.814 68 E CB 0.074 29.806 29.700 0.054 0.000 0.752 68 E HN 0.693 nan 8.360 nan 0.000 0.466 69 H N -2.688 116.258 119.070 -0.206 0.000 2.547 69 H HA 0.162 4.718 4.556 0.001 0.000 0.266 69 H C 0.313 175.722 175.328 0.136 0.000 0.988 69 H CA -0.302 55.647 56.048 -0.165 0.000 1.147 69 H CB -0.240 29.205 29.762 -0.528 0.000 1.365 69 H HN -0.057 nan 8.280 nan 0.000 0.589 70 F N 2.520 122.380 119.950 -0.150 0.000 2.426 70 F HA 0.396 4.923 4.527 0.001 0.000 0.348 70 F C -0.073 175.771 175.800 0.073 0.000 1.124 70 F CA -1.288 56.735 58.000 0.038 0.000 1.008 70 F CB 1.717 40.737 39.000 0.033 0.000 1.139 70 F HN 0.180 nan 8.300 nan 0.000 0.452 71 S N 3.351 119.263 115.700 0.355 0.000 2.632 71 S HA 0.714 5.184 4.470 0.001 0.000 0.289 71 S C -0.930 173.681 174.600 0.017 0.000 1.115 71 S CA -0.947 57.299 58.200 0.076 0.000 0.889 71 S CB 2.157 65.313 63.200 -0.073 0.000 1.116 71 S HN 0.479 nan 8.310 nan 0.000 0.486 72 I N 0.842 121.324 120.570 -0.148 0.000 2.396 72 I HA 0.374 4.545 4.170 0.001 0.000 0.292 72 I C -0.337 175.626 176.117 -0.258 0.000 0.999 72 I CA -0.643 60.548 61.300 -0.181 0.000 1.310 72 I CB 1.268 39.134 38.000 -0.223 0.000 1.404 72 I HN 0.711 nan 8.210 nan 0.000 0.496 73 C N 7.479 126.671 119.300 -0.181 0.000 2.291 73 C HA 0.357 4.818 4.460 0.001 0.000 0.322 73 C C 0.971 175.903 174.990 -0.096 0.000 1.205 73 C CA -0.642 58.263 59.018 -0.189 0.000 1.495 73 C CB -0.107 27.598 27.740 -0.058 0.000 2.127 73 C HN 0.674 nan 8.230 nan 0.000 0.452 74 L N 4.585 125.746 121.223 -0.104 0.000 2.645 74 L HA 0.100 4.440 4.340 0.001 0.000 0.235 74 L C 2.033 178.886 176.870 -0.029 0.000 1.150 74 L CA 0.692 55.493 54.840 -0.064 0.000 0.911 74 L CB -1.465 40.551 42.059 -0.072 0.000 1.077 74 L HN 0.787 nan 8.230 nan 0.000 0.438 75 E N 1.440 121.634 120.200 -0.010 0.000 2.038 75 E HA -0.226 4.124 4.350 0.001 0.000 0.195 75 E C 1.882 178.490 176.600 0.012 0.000 1.000 75 E CA 1.690 58.100 56.400 0.016 0.000 0.803 75 E CB 0.183 29.910 29.700 0.045 0.000 0.750 75 E HN 0.477 nan 8.360 nan 0.000 0.448 76 E N -0.200 120.011 120.200 0.019 0.000 2.204 76 E HA -0.131 4.220 4.350 0.001 0.000 0.194 76 E C 2.148 178.745 176.600 -0.005 0.000 0.989 76 E CA 0.884 57.291 56.400 0.012 0.000 0.824 76 E CB -0.115 29.604 29.700 0.030 0.000 0.756 76 E HN 0.367 nan 8.360 nan 0.000 0.477 77 L N 0.668 121.886 121.223 -0.008 0.000 2.376 77 L HA -0.044 4.297 4.340 0.001 0.000 0.219 77 L C 2.255 179.112 176.870 -0.023 0.000 1.133 77 L CA 0.301 55.130 54.840 -0.018 0.000 0.816 77 L CB -0.079 41.966 42.059 -0.023 0.000 0.933 77 L HN -0.018 nan 8.230 nan 0.000 0.449 78 S N -0.602 115.087 115.700 -0.019 0.000 2.453 78 S HA 0.047 4.518 4.470 0.001 0.000 0.231 78 S C 0.844 175.431 174.600 -0.021 0.000 1.005 78 S CA 0.693 58.882 58.200 -0.018 0.000 0.949 78 S CB -0.052 63.142 63.200 -0.011 0.000 0.774 78 S HN 0.336 nan 8.310 nan 0.000 0.510 79 R N 1.743 122.228 120.500 -0.024 0.000 2.873 79 R HA 0.413 4.754 4.340 0.001 0.000 0.264 79 R C -0.405 175.869 176.300 -0.043 0.000 1.026 79 R CA -0.857 55.224 56.100 -0.032 0.000 1.002 79 R CB 0.811 31.092 30.300 -0.032 0.000 1.174 79 R HN 0.208 nan 8.270 nan 0.000 0.488 80 K N -0.151 120.217 120.400 -0.052 0.000 2.202 80 K HA 0.382 4.703 4.320 0.001 0.000 0.264 80 K C 0.409 176.956 176.600 -0.088 0.000 1.010 80 K CA -0.524 55.724 56.287 -0.064 0.000 0.940 80 K CB 0.615 33.076 32.500 -0.065 0.000 0.983 80 K HN 0.622 nan 8.250 nan 0.000 0.475 81 G N 1.601 110.341 108.800 -0.100 0.000 2.563 81 G HA2 0.366 4.326 3.960 0.001 0.000 0.283 81 G HA3 0.366 4.326 3.960 0.001 0.000 0.283 81 G C -2.239 172.553 174.900 -0.181 0.000 1.309 81 G CA -1.277 43.742 45.100 -0.134 0.000 1.022 81 G HN 0.541 nan 8.290 nan 0.000 0.501 82 P HA 0.322 nan 4.420 nan 0.000 0.276 82 P C -0.660 176.473 177.300 -0.278 0.000 1.261 82 P CA -0.403 62.549 63.100 -0.247 0.000 0.800 82 P CB 1.001 32.521 31.700 -0.301 0.000 1.066 83 S N 0.458 116.035 115.700 -0.205 0.000 2.422 83 S HA 0.364 4.834 4.470 0.001 0.000 0.308 83 S C -0.775 173.775 174.600 -0.083 0.000 1.097 83 S CA -0.354 57.764 58.200 -0.138 0.000 1.099 83 S CB -0.198 62.970 63.200 -0.054 0.000 0.976 83 S HN 0.197 nan 8.310 nan 0.000 0.471 84 Y N 2.051 122.303 120.300 -0.080 0.000 2.313 84 Y HA 0.222 4.773 4.550 0.001 0.000 0.332 84 Y C 2.019 177.926 175.900 0.011 0.000 1.071 84 Y CA -1.243 56.823 58.100 -0.056 0.000 1.169 84 Y CB 0.465 38.879 38.460 -0.076 0.000 1.192 84 Y HN 0.618 nan 8.280 nan 0.000 0.487 85 T N 2.471 117.118 114.554 0.154 0.000 2.759 85 T HA -0.283 4.068 4.350 0.001 0.000 0.269 85 T C 1.657 176.425 174.700 0.114 0.000 1.042 85 T CA 1.815 63.944 62.100 0.050 0.000 1.140 85 T CB -0.513 68.284 68.868 -0.117 0.000 0.864 85 T HN 0.770 nan 8.240 nan 0.000 0.455 86 Y N 2.536 122.922 120.300 0.144 0.000 2.070 86 Y HA -0.253 4.298 4.550 0.001 0.000 0.280 86 Y C 2.184 178.170 175.900 0.143 0.000 1.148 86 Y CA 1.868 60.056 58.100 0.147 0.000 1.125 86 Y CB -0.401 38.182 38.460 0.206 0.000 0.975 86 Y HN 0.119 nan 8.280 nan 0.000 0.492 87 D N -0.543 119.945 120.400 0.146 0.000 2.133 87 D HA -0.193 4.447 4.640 0.001 0.000 0.195 87 D C 2.130 178.393 176.300 -0.061 0.000 0.997 87 D CA 2.149 56.160 54.000 0.018 0.000 0.840 87 D CB -0.723 40.178 40.800 0.169 0.000 0.947 87 D HN 0.424 nan 8.370 nan 0.000 0.452 88 T N 0.976 115.528 114.554 -0.003 0.000 2.708 88 T HA -0.120 4.230 4.350 0.001 0.000 0.266 88 T C 1.859 176.522 174.700 -0.062 0.000 1.037 88 T CA 1.006 63.100 62.100 -0.010 0.000 1.146 88 T CB -0.063 68.826 68.868 0.034 0.000 0.865 88 T HN 0.061 nan 8.240 nan 0.000 0.435 89 M N 0.673 120.211 119.600 -0.104 0.000 2.374 89 M HA 0.158 4.638 4.480 0.001 0.000 0.264 89 M C 2.172 178.381 176.300 -0.152 0.000 1.067 89 M CA 0.670 55.881 55.300 -0.148 0.000 1.103 89 M CB -1.356 31.170 32.600 -0.123 0.000 1.402 89 M HN 0.221 nan 8.290 nan 0.000 0.444 90 L N 0.059 121.140 121.223 -0.237 0.000 2.017 90 L HA -0.289 4.051 4.340 0.001 0.000 0.208 90 L C 2.336 179.165 176.870 -0.069 0.000 1.073 90 L CA 1.708 56.417 54.840 -0.220 0.000 0.745 90 L CB -0.255 41.599 42.059 -0.342 0.000 0.894 90 L HN 0.391 nan 8.230 nan 0.000 0.432 91 Q N -0.384 119.389 119.800 -0.045 0.000 2.046 91 Q HA -0.214 4.127 4.340 0.001 0.000 0.200 91 Q C 2.223 178.275 176.000 0.086 0.000 0.975 91 Q CA 1.321 57.135 55.803 0.017 0.000 0.836 91 Q CB -0.196 28.553 28.738 0.019 0.000 0.896 91 Q HN 0.502 nan 8.270 nan 0.000 0.428 92 L N 0.172 121.445 121.223 0.083 0.000 2.191 92 L HA -0.157 4.184 4.340 0.001 0.000 0.212 92 L C 2.334 179.438 176.870 0.390 0.000 1.103 92 L CA 0.925 55.904 54.840 0.232 0.000 0.769 92 L CB -0.441 41.519 42.059 -0.164 0.000 0.908 92 L HN 0.271 nan 8.230 nan 0.000 0.438 93 T N -0.609 114.075 114.554 0.216 0.000 2.995 93 T HA -0.103 4.248 4.350 0.001 0.000 0.269 93 T C 1.854 176.671 174.700 0.196 0.000 1.091 93 T CA 1.141 63.400 62.100 0.265 0.000 1.128 93 T CB 0.103 69.053 68.868 0.137 0.000 0.891 93 T HN 0.306 nan 8.240 nan 0.000 0.492 94 K N 0.085 120.564 120.400 0.133 0.000 2.284 94 K HA 0.180 4.500 4.320 0.001 0.000 0.198 94 K C 2.224 178.847 176.600 0.039 0.000 1.048 94 K CA 0.466 56.797 56.287 0.074 0.000 0.987 94 K CB 0.260 32.783 32.500 0.039 0.000 0.800 94 K HN 0.133 nan 8.250 nan 0.000 0.486 95 K N -0.029 120.393 120.400 0.037 0.000 2.116 95 K HA -0.029 4.292 4.320 0.001 0.000 0.203 95 K C -0.097 176.275 176.600 -0.381 0.000 1.052 95 K CA 0.972 57.136 56.287 -0.206 0.000 0.952 95 K CB 0.247 32.578 32.500 -0.282 0.000 0.729 95 K HN 0.066 nan 8.250 nan 0.000 0.446 96 Y N -0.173 120.253 120.300 0.211 0.000 2.748 96 Y HA 0.244 4.794 4.550 0.001 0.000 0.359 96 Y C -2.232 173.744 175.900 0.126 0.000 1.030 96 Y CA -2.422 55.796 58.100 0.197 0.000 1.169 96 Y CB 1.129 39.777 38.460 0.315 0.000 1.127 96 Y HN 0.000 nan 8.280 nan 0.000 0.644 97 P HA -0.115 nan 4.420 nan 0.000 0.226 97 P C 0.928 178.262 177.300 0.057 0.000 1.153 97 P CA 1.354 64.514 63.100 0.100 0.000 0.777 97 P CB 0.374 32.110 31.700 0.061 0.000 0.794 98 D N -1.310 119.123 120.400 0.055 0.000 2.340 98 D HA -0.007 4.634 4.640 0.001 0.000 0.220 98 D C 0.205 176.467 176.300 -0.064 0.000 1.039 98 D CA 0.331 54.337 54.000 0.009 0.000 0.866 98 D CB 0.049 40.868 40.800 0.031 0.000 0.913 98 D HN 0.024 nan 8.370 nan 0.000 0.523 99 V N 1.005 120.837 119.914 -0.138 0.000 2.483 99 V HA 0.155 4.276 4.120 0.001 0.000 0.295 99 V C 0.066 175.886 176.094 -0.456 0.000 1.035 99 V CA -0.810 61.247 62.300 -0.405 0.000 0.896 99 V CB 1.886 33.200 31.823 -0.849 0.000 0.986 99 V HN 0.065 nan 8.190 nan 0.000 0.447 100 Q N 3.925 123.492 119.800 -0.387 0.000 2.465 100 Q HA 0.394 4.734 4.340 0.001 0.000 0.237 100 Q C -1.218 174.559 176.000 -0.372 0.000 1.051 100 Q CA -0.383 55.249 55.803 -0.285 0.000 0.874 100 Q CB 0.509 29.144 28.738 -0.172 0.000 1.207 100 Q HN 0.657 nan 8.270 nan 0.000 0.508 101 F N 2.517 122.360 119.950 -0.177 0.000 2.429 101 F HA 0.150 4.677 4.527 0.001 0.000 0.348 101 F C 0.807 176.450 175.800 -0.263 0.000 1.109 101 F CA 0.026 57.921 58.000 -0.176 0.000 1.232 101 F CB 0.688 39.614 39.000 -0.125 0.000 1.157 101 F HN 0.402 nan 8.300 nan 0.000 0.564 102 H N 4.469 123.579 119.070 0.067 0.000 2.718 102 H HA 0.141 4.697 4.556 0.001 0.000 0.295 102 H C -0.986 174.309 175.328 -0.054 0.000 1.051 102 H CA -0.656 55.389 56.048 -0.005 0.000 1.260 102 H CB 0.932 30.669 29.762 -0.042 0.000 1.403 102 H HN 0.477 nan 8.280 nan 0.000 0.488 103 F N 4.062 123.898 119.950 -0.190 0.000 2.444 103 F HA 0.231 4.759 4.527 0.001 0.000 0.360 103 F C 0.177 175.850 175.800 -0.212 0.000 1.106 103 F CA -0.478 57.342 58.000 -0.300 0.000 1.170 103 F CB 0.271 38.865 39.000 -0.675 0.000 1.113 103 F HN 0.377 nan 8.300 nan 0.000 0.521 104 I N 8.014 128.444 120.570 -0.234 0.000 2.331 104 I HA 0.357 4.528 4.170 0.001 0.000 0.292 104 I C -0.169 175.980 176.117 0.054 0.000 0.998 104 I CA -0.657 60.610 61.300 -0.054 0.000 1.267 104 I CB 0.975 38.910 38.000 -0.108 0.000 1.386 104 I HN 0.455 nan 8.210 nan 0.000 0.476 105 I N 2.033 122.714 120.570 0.185 0.000 2.828 105 I HA 0.790 4.961 4.170 0.001 0.000 0.302 105 I C 0.294 176.517 176.117 0.176 0.000 1.101 105 I CA -0.859 60.591 61.300 0.249 0.000 1.031 105 I CB 1.951 40.177 38.000 0.378 0.000 1.231 105 I HN 0.537 nan 8.210 nan 0.000 0.427 106 G N 2.203 111.104 108.800 0.168 0.000 2.544 106 G HA2 0.347 4.308 3.960 0.001 0.000 0.242 106 G HA3 0.347 4.308 3.960 0.001 0.000 0.242 106 G C 0.940 175.909 174.900 0.115 0.000 1.247 106 G CA -0.074 45.100 45.100 0.124 0.000 0.840 106 G HN 1.099 nan 8.290 nan 0.000 0.578 107 G N 0.210 109.058 108.800 0.079 0.000 2.503 107 G HA2 -0.230 3.730 3.960 0.001 0.000 0.221 107 G HA3 -0.230 3.730 3.960 0.001 0.000 0.221 107 G C 1.104 176.037 174.900 0.054 0.000 1.131 107 G CA 1.182 46.317 45.100 0.058 0.000 0.756 107 G HN 0.589 nan 8.290 nan 0.000 0.572 108 D N -0.208 120.237 120.400 0.074 0.000 2.340 108 D HA 0.125 4.765 4.640 0.001 0.000 0.220 108 D C 2.284 178.683 176.300 0.164 0.000 1.039 108 D CA 0.151 54.205 54.000 0.089 0.000 0.866 108 D CB 0.184 41.048 40.800 0.108 0.000 0.913 108 D HN 0.380 nan 8.370 nan 0.000 0.523 109 M N -0.362 119.357 119.600 0.198 0.000 2.501 109 M HA -0.033 4.448 4.480 0.001 0.000 0.261 109 M C 2.128 178.519 176.300 0.152 0.000 1.129 109 M CA 0.211 55.707 55.300 0.327 0.000 1.126 109 M CB 0.449 33.284 32.600 0.391 0.000 1.359 109 M HN -0.160 nan 8.290 nan 0.000 0.471 110 V N 2.107 122.039 119.914 0.031 0.000 2.317 110 V HA -0.304 3.816 4.120 0.001 0.000 0.251 110 V C 2.050 178.053 176.094 -0.151 0.000 1.065 110 V CA 2.502 64.761 62.300 -0.068 0.000 1.049 110 V CB -1.025 30.777 31.823 -0.035 0.000 0.651 110 V HN 0.614 nan 8.190 nan 0.000 0.450 111 E N -1.282 118.748 120.200 -0.284 0.000 2.478 111 E HA -0.168 4.182 4.350 0.001 0.000 0.198 111 E C 1.279 177.586 176.600 -0.488 0.000 1.046 111 E CA 1.023 57.165 56.400 -0.430 0.000 0.870 111 E CB -0.224 29.120 29.700 -0.593 0.000 0.818 111 E HN 0.756 nan 8.360 nan 0.000 0.527 112 Y N 0.154 120.488 120.300 0.057 0.000 2.481 112 Y HA 0.312 4.863 4.550 0.001 0.000 0.247 112 Y C 1.498 177.440 175.900 0.070 0.000 1.151 112 Y CA -0.587 57.581 58.100 0.114 0.000 1.238 112 Y CB 0.182 38.762 38.460 0.200 0.000 1.179 112 Y HN -0.030 nan 8.280 nan 0.000 0.524 113 L N 0.576 121.720 121.223 -0.132 0.000 2.187 113 L HA -0.151 4.190 4.340 0.001 0.000 0.213 113 L C -0.639 176.016 176.870 -0.358 0.000 1.100 113 L CA 1.103 55.551 54.840 -0.654 0.000 0.765 113 L CB -1.321 40.224 42.059 -0.856 0.000 0.904 113 L HN 0.138 nan 8.230 nan 0.000 0.437 114 P HA -0.161 nan 4.420 nan 0.000 0.218 114 P C 1.184 178.545 177.300 0.103 0.000 1.149 114 P CA 1.179 64.341 63.100 0.102 0.000 0.817 114 P CB 0.101 31.903 31.700 0.170 0.000 0.785 115 K N -2.615 117.902 120.400 0.195 0.000 2.486 115 K HA -0.012 4.309 4.320 0.001 0.000 0.194 115 K C 0.109 176.878 176.600 0.282 0.000 1.033 115 K CA 0.149 56.570 56.287 0.222 0.000 1.004 115 K CB -0.504 32.141 32.500 0.241 0.000 0.798 115 K HN 0.154 nan 8.250 nan 0.000 0.495 116 W N 0.716 121.993 121.300 -0.037 0.000 2.190 116 W HA 0.082 4.743 4.660 0.001 0.000 0.330 116 W C 0.456 176.914 176.519 -0.102 0.000 1.299 116 W CA -1.095 56.220 57.345 -0.050 0.000 1.215 116 W CB -0.316 29.086 29.460 -0.097 0.000 1.147 116 W HN 0.022 nan 8.180 nan 0.000 0.563 117 Y N 3.416 123.663 120.300 -0.089 0.000 2.526 117 Y HA -0.005 4.545 4.550 0.001 0.000 0.330 117 Y C 1.177 176.938 175.900 -0.232 0.000 1.156 117 Y CA 0.564 58.474 58.100 -0.315 0.000 1.419 117 Y CB -0.002 37.913 38.460 -0.907 0.000 1.250 117 Y HN 0.734 nan 8.280 nan 0.000 0.540 118 N N 3.769 121.919 118.700 -0.915 0.000 2.708 118 N HA -0.283 4.457 4.740 0.001 0.000 0.249 118 N C 0.490 175.752 175.510 -0.412 0.000 1.097 118 N CA 0.539 53.072 53.050 -0.861 0.000 0.710 118 N CB -0.679 36.954 38.487 -1.423 0.000 1.032 118 N HN 0.728 nan 8.380 nan 0.000 0.551 119 I N -0.387 120.019 120.570 -0.274 0.000 2.248 119 I HA -0.245 3.925 4.170 0.001 0.000 0.248 119 I C 2.018 177.980 176.117 -0.259 0.000 1.107 119 I CA 1.544 62.673 61.300 -0.286 0.000 1.373 119 I CB -0.313 37.352 38.000 -0.558 0.000 1.055 119 I HN 0.168 nan 8.210 nan 0.000 0.418 120 E N 1.455 121.536 120.200 -0.198 0.000 2.072 120 E HA -0.093 4.257 4.350 0.001 0.000 0.191 120 E C 2.393 178.954 176.600 -0.065 0.000 0.985 120 E CA 1.467 57.809 56.400 -0.097 0.000 0.801 120 E CB -0.528 29.138 29.700 -0.057 0.000 0.750 120 E HN 0.570 nan 8.360 nan 0.000 0.452 121 A N 0.694 123.447 122.820 -0.112 0.000 1.929 121 A HA -0.071 4.250 4.320 0.001 0.000 0.216 121 A C 2.108 179.789 177.584 0.162 0.000 1.176 121 A CA 0.904 52.934 52.037 -0.011 0.000 0.628 121 A CB -0.523 18.385 19.000 -0.153 0.000 0.816 121 A HN 0.261 nan 8.150 nan 0.000 0.444 122 L N -0.076 121.254 121.223 0.177 0.000 2.083 122 L HA -0.075 4.265 4.340 0.001 0.000 0.209 122 L C 2.006 179.010 176.870 0.223 0.000 1.083 122 L CA 1.640 56.660 54.840 0.299 0.000 0.752 122 L CB -0.566 41.674 42.059 0.302 0.000 0.899 122 L HN 0.375 nan 8.230 nan 0.000 0.433 123 L N -0.635 120.668 121.223 0.133 0.000 2.456 123 L HA -0.139 4.202 4.340 0.001 0.000 0.224 123 L C 1.889 178.832 176.870 0.121 0.000 1.148 123 L CA 0.598 55.525 54.840 0.144 0.000 0.825 123 L CB -0.642 41.433 42.059 0.027 0.000 0.937 123 L HN 0.290 nan 8.230 nan 0.000 0.450 124 D N -0.239 120.226 120.400 0.108 0.000 2.162 124 D HA -0.024 4.616 4.640 0.001 0.000 0.205 124 D C 2.349 178.704 176.300 0.092 0.000 0.964 124 D CA 0.870 54.923 54.000 0.089 0.000 0.847 124 D CB 0.186 41.036 40.800 0.084 0.000 0.988 124 D HN 0.224 nan 8.370 nan 0.000 0.480 125 L N 0.288 121.579 121.223 0.113 0.000 2.027 125 L HA -0.031 4.310 4.340 0.001 0.000 0.206 125 L C 1.280 178.207 176.870 0.095 0.000 1.074 125 L CA 0.670 55.568 54.840 0.096 0.000 0.745 125 L CB -0.283 41.820 42.059 0.072 0.000 0.898 125 L HN -0.051 nan 8.230 nan 0.000 0.433 126 V N -4.492 115.478 119.914 0.093 0.000 3.126 126 V HA 0.572 4.692 4.120 0.001 0.000 0.314 126 V C -0.333 175.786 176.094 0.041 0.000 1.138 126 V CA -0.596 61.736 62.300 0.053 0.000 1.034 126 V CB 1.841 33.674 31.823 0.018 0.000 1.075 126 V HN 0.071 nan 8.190 nan 0.000 0.442 127 T N 1.484 116.004 114.554 -0.057 0.000 2.756 127 T HA 0.604 4.955 4.350 0.001 0.000 0.290 127 T C -0.744 173.978 174.700 0.038 0.000 0.985 127 T CA -0.230 61.866 62.100 -0.006 0.000 0.955 127 T CB -0.145 68.641 68.868 -0.136 0.000 0.930 127 T HN 0.503 nan 8.240 nan 0.000 0.451 128 F N 3.863 123.846 119.950 0.055 0.000 2.484 128 F HA 0.431 4.958 4.527 0.001 0.000 0.360 128 F C 0.425 176.287 175.800 0.103 0.000 1.101 128 F CA -0.112 57.941 58.000 0.089 0.000 1.251 128 F CB 1.017 40.017 39.000 0.000 0.000 1.132 128 F HN 0.315 nan 8.300 nan 0.000 0.570 129 V N 3.354 123.407 119.914 0.233 0.000 2.407 129 V HA 0.570 4.690 4.120 0.001 0.000 0.291 129 V C 0.265 176.464 176.094 0.175 0.000 1.018 129 V CA -0.848 61.561 62.300 0.181 0.000 0.842 129 V CB 1.335 33.238 31.823 0.133 0.000 0.996 129 V HN 0.882 nan 8.190 nan 0.000 0.426 130 G N 3.234 112.125 108.800 0.152 0.000 2.356 130 G HA2 0.556 4.517 3.960 0.001 0.000 0.322 130 G HA3 0.556 4.517 3.960 0.001 0.000 0.322 130 G C -0.926 174.034 174.900 0.100 0.000 1.125 130 G CA -0.449 44.729 45.100 0.130 0.000 0.885 130 G HN 0.503 nan 8.290 nan 0.000 0.467 131 V N 1.519 121.490 119.914 0.094 0.000 2.394 131 V HA 0.727 4.848 4.120 0.001 0.000 0.282 131 V C 0.375 176.510 176.094 0.068 0.000 1.031 131 V CA -0.043 62.305 62.300 0.080 0.000 0.881 131 V CB 0.996 32.867 31.823 0.081 0.000 0.982 131 V HN 1.113 nan 8.190 nan 0.000 0.451 132 A N 6.095 128.954 122.820 0.065 0.000 2.515 132 A HA 0.820 5.141 4.320 0.001 0.000 0.296 132 A C -0.424 177.193 177.584 0.055 0.000 1.094 132 A CA -0.935 51.136 52.037 0.056 0.000 0.718 132 A CB 1.457 20.509 19.000 0.086 0.000 1.307 132 A HN 0.781 nan 8.150 nan 0.000 0.408 133 R N 0.609 121.115 120.500 0.010 0.000 2.679 133 R HA 0.375 4.715 4.340 0.001 0.000 0.269 133 R C -2.465 173.962 176.300 0.211 0.000 1.076 133 R CA -1.402 54.717 56.100 0.031 0.000 1.160 133 R CB -0.066 30.119 30.300 -0.191 0.000 1.054 133 R HN 0.400 nan 8.270 nan 0.000 0.507 134 P HA -0.139 nan 4.420 nan 0.000 0.259 134 P C 0.603 178.030 177.300 0.212 0.000 1.163 134 P CA 1.526 64.725 63.100 0.165 0.000 0.760 134 P CB 0.411 32.179 31.700 0.115 0.000 0.762 135 G N 2.268 111.131 108.800 0.105 0.000 2.435 135 G HA2 -0.308 3.652 3.960 0.001 0.000 0.245 135 G HA3 -0.308 3.652 3.960 0.001 0.000 0.245 135 G C -0.145 174.734 174.900 -0.036 0.000 1.073 135 G CA -0.222 44.877 45.100 -0.001 0.000 0.638 135 G HN 0.458 nan 8.290 nan 0.000 0.521 136 Y N 1.506 121.812 120.300 0.011 0.000 2.442 136 Y HA 0.520 5.070 4.550 0.001 0.000 0.330 136 Y C 0.767 176.673 175.900 0.011 0.000 1.129 136 Y CA 0.261 58.367 58.100 0.010 0.000 1.365 136 Y CB 0.978 39.447 38.460 0.014 0.000 1.233 136 Y HN 0.319 nan 8.280 nan 0.000 0.529 137 K N 3.473 123.944 120.400 0.118 0.000 2.159 137 K HA 0.504 4.825 4.320 0.001 0.000 0.266 137 K C -1.524 175.117 176.600 0.069 0.000 0.975 137 K CA -0.379 55.951 56.287 0.073 0.000 0.865 137 K CB 0.626 33.143 32.500 0.028 0.000 1.087 137 K HN 0.714 nan 8.250 nan 0.000 0.446 138 L N 5.602 126.857 121.223 0.054 0.000 2.290 138 L HA 0.447 4.788 4.340 0.001 0.000 0.284 138 L C 0.306 177.183 176.870 0.011 0.000 1.078 138 L CA -0.622 54.239 54.840 0.035 0.000 0.815 138 L CB 0.783 42.865 42.059 0.039 0.000 1.162 138 L HN 0.705 nan 8.230 nan 0.000 0.435 139 R N 1.741 122.236 120.500 -0.007 0.000 2.387 139 R HA 0.785 5.125 4.340 0.001 0.000 0.314 139 R C -0.626 175.645 176.300 -0.049 0.000 0.958 139 R CA -0.589 55.494 56.100 -0.028 0.000 0.846 139 R CB 1.959 32.240 30.300 -0.031 0.000 1.147 139 R HN 0.526 nan 8.270 nan 0.000 0.447 140 T N 1.311 115.827 114.554 -0.064 0.000 2.893 140 T HA 0.286 4.636 4.350 0.001 0.000 0.337 140 T C -2.244 172.359 174.700 -0.162 0.000 1.587 140 T CA -1.030 61.015 62.100 -0.093 0.000 1.066 140 T CB 1.751 70.606 68.868 -0.021 0.000 1.414 140 T HN 0.638 nan 8.240 nan 0.000 0.488 141 P HA 0.210 nan 4.420 nan 0.000 0.245 141 P C -0.320 176.715 177.300 -0.442 0.000 1.206 141 P CA 0.058 62.917 63.100 -0.400 0.000 0.781 141 P CB -0.025 31.369 31.700 -0.510 0.000 0.994 142 Y N 2.465 122.685 120.300 -0.133 0.000 2.320 142 Y HA 0.341 4.892 4.550 0.001 0.000 0.324 142 Y C -1.613 174.221 175.900 -0.110 0.000 1.190 142 Y CA -2.999 55.011 58.100 -0.151 0.000 1.215 142 Y CB 0.063 38.368 38.460 -0.259 0.000 1.221 142 Y HN -0.100 nan 8.280 nan 0.000 0.486 143 P HA 0.205 nan 4.420 nan 0.000 0.271 143 P C -0.749 176.597 177.300 0.077 0.000 1.226 143 P CA 0.599 63.732 63.100 0.054 0.000 0.765 143 P CB 0.856 32.588 31.700 0.053 0.000 0.835 144 I N 1.553 122.168 120.570 0.074 0.000 2.894 144 I HA 0.303 4.473 4.170 0.001 0.000 0.302 144 I C 0.082 176.259 176.117 0.100 0.000 1.188 144 I CA -0.772 60.594 61.300 0.110 0.000 1.014 144 I CB 2.619 40.673 38.000 0.090 0.000 1.242 144 I HN 0.115 nan 8.210 nan 0.000 0.430 145 T N 2.452 117.081 114.554 0.125 0.000 2.795 145 T HA 0.367 4.718 4.350 0.001 0.000 0.282 145 T C -0.097 174.662 174.700 0.097 0.000 0.980 145 T CA -0.256 61.907 62.100 0.104 0.000 1.012 145 T CB 1.299 70.240 68.868 0.122 0.000 0.936 145 T HN 0.499 nan 8.240 nan 0.000 0.457 146 T N 2.838 117.437 114.554 0.075 0.000 2.867 146 T HA 0.583 4.934 4.350 0.001 0.000 0.282 146 T C -0.484 174.256 174.700 0.066 0.000 1.000 146 T CA -0.496 61.647 62.100 0.071 0.000 1.042 146 T CB 1.042 69.947 68.868 0.062 0.000 0.973 146 T HN 0.324 nan 8.240 nan 0.000 0.465 147 V N 3.416 123.371 119.914 0.068 0.000 2.488 147 V HA 0.263 4.384 4.120 0.001 0.000 0.293 147 V C -0.051 176.083 176.094 0.066 0.000 1.027 147 V CA -0.986 61.351 62.300 0.062 0.000 0.862 147 V CB 1.681 33.540 31.823 0.061 0.000 1.008 147 V HN 0.877 nan 8.190 nan 0.000 0.428 148 E N 4.229 124.467 120.200 0.063 0.000 2.366 148 E HA 0.385 4.735 4.350 0.001 0.000 0.266 148 E C -0.971 175.668 176.600 0.065 0.000 1.015 148 E CA 0.086 56.527 56.400 0.068 0.000 0.906 148 E CB 1.163 30.902 29.700 0.064 0.000 0.979 148 E HN 0.409 nan 8.360 nan 0.000 0.443 149 I N 4.660 125.269 120.570 0.065 0.000 2.656 149 I HA 0.160 4.331 4.170 0.001 0.000 0.292 149 I C -2.392 173.755 176.117 0.050 0.000 1.144 149 I CA -2.385 58.953 61.300 0.063 0.000 1.038 149 I CB 2.546 40.592 38.000 0.076 0.000 1.244 149 I HN 0.314 nan 8.210 nan 0.000 0.420 150 P HA 0.081 nan 4.420 nan 0.000 0.256 150 P C -0.339 176.980 177.300 0.031 0.000 1.688 150 P CA -0.088 63.022 63.100 0.016 0.000 1.162 150 P CB 0.080 31.776 31.700 -0.007 0.000 1.870 151 E N 2.876 123.098 120.200 0.038 0.000 2.414 151 E HA 0.091 4.442 4.350 0.001 0.000 0.263 151 E C -0.998 175.683 176.600 0.135 0.000 1.000 151 E CA -0.284 56.163 56.400 0.079 0.000 0.914 151 E CB 0.424 30.145 29.700 0.036 0.000 0.948 151 E HN 0.378 nan 8.360 nan 0.000 0.444 152 F N 2.846 122.796 119.950 0.000 0.000 2.361 152 F HA 0.410 4.938 4.527 0.001 0.000 0.364 152 F C 0.372 176.152 175.800 -0.034 0.000 1.117 152 F CA -1.033 56.963 58.000 -0.006 0.000 1.071 152 F CB 0.916 39.935 39.000 0.032 0.000 1.188 152 F HN 0.553 nan 8.300 nan 0.000 0.464 153 A N 6.190 129.171 122.820 0.269 0.000 2.426 153 A HA 0.221 4.542 4.320 0.001 0.000 0.247 153 A C -0.044 177.458 177.584 -0.137 0.000 1.389 153 A CA 0.108 52.165 52.037 0.034 0.000 1.129 153 A CB -0.791 18.235 19.000 0.043 0.000 0.928 153 A HN 0.456 nan 8.150 nan 0.000 0.557 154 V N 0.708 120.371 119.914 -0.418 0.000 2.743 154 V HA 0.712 4.833 4.120 0.001 0.000 0.301 154 V C 0.239 175.911 176.094 -0.703 0.000 1.057 154 V CA 0.433 62.359 62.300 -0.623 0.000 1.006 154 V CB 1.896 33.102 31.823 -1.030 0.000 1.024 154 V HN 0.780 nan 8.190 nan 0.000 0.473 155 S N 2.732 118.080 115.700 -0.586 0.000 2.579 155 S HA 0.398 4.868 4.470 0.001 0.000 0.272 155 S C 0.520 174.991 174.600 -0.215 0.000 1.141 155 S CA 0.003 57.963 58.200 -0.399 0.000 0.843 155 S CB 1.605 64.704 63.200 -0.168 0.000 1.122 155 S HN 0.655 nan 8.310 nan 0.000 0.468 156 S N 1.446 117.171 115.700 0.041 0.000 2.399 156 S HA -0.096 4.375 4.470 0.001 0.000 0.231 156 S C 1.892 176.463 174.600 -0.048 0.000 1.022 156 S CA 1.698 59.944 58.200 0.077 0.000 0.983 156 S CB -0.616 62.653 63.200 0.114 0.000 0.803 156 S HN 0.791 nan 8.310 nan 0.000 0.480 157 S N 2.093 117.762 115.700 -0.052 0.000 2.368 157 S HA 0.057 4.527 4.470 0.001 0.000 0.224 157 S C 1.788 176.340 174.600 -0.080 0.000 1.029 157 S CA 0.614 58.776 58.200 -0.063 0.000 0.988 157 S CB -0.540 62.635 63.200 -0.041 0.000 0.838 157 S HN 0.420 nan 8.310 nan 0.000 0.462 158 L N 1.198 122.364 121.223 -0.094 0.000 2.046 158 L HA -0.050 4.291 4.340 0.001 0.000 0.208 158 L C 2.199 179.001 176.870 -0.114 0.000 1.077 158 L CA 1.352 56.132 54.840 -0.101 0.000 0.747 158 L CB -0.303 41.680 42.059 -0.126 0.000 0.896 158 L HN 0.290 nan 8.230 nan 0.000 0.432 159 L N -0.565 120.583 121.223 -0.125 0.000 2.083 159 L HA -0.210 4.130 4.340 0.001 0.000 0.209 159 L C 2.842 179.653 176.870 -0.099 0.000 1.083 159 L CA 1.177 55.952 54.840 -0.107 0.000 0.752 159 L CB -0.433 41.606 42.059 -0.033 0.000 0.899 159 L HN 0.224 nan 8.230 nan 0.000 0.433 160 R N -0.156 120.222 120.500 -0.203 0.000 2.066 160 R HA -0.153 4.187 4.340 0.001 0.000 0.232 160 R C 2.176 178.438 176.300 -0.063 0.000 1.131 160 R CA 1.404 57.325 56.100 -0.298 0.000 0.955 160 R CB -0.293 29.823 30.300 -0.306 0.000 0.851 160 R HN 0.454 nan 8.270 nan 0.000 0.432 161 E N 0.324 120.493 120.200 -0.053 0.000 2.058 161 E HA -0.205 4.145 4.350 0.001 0.000 0.194 161 E C 2.117 178.710 176.600 -0.013 0.000 0.997 161 E CA 1.152 57.541 56.400 -0.018 0.000 0.801 161 E CB -0.075 29.607 29.700 -0.031 0.000 0.746 161 E HN 0.269 nan 8.360 nan 0.000 0.450 162 R N -0.326 120.138 120.500 -0.060 0.000 2.115 162 R HA -0.117 4.224 4.340 0.001 0.000 0.230 162 R C 2.017 178.255 176.300 -0.104 0.000 1.111 162 R CA 1.022 57.058 56.100 -0.107 0.000 0.976 162 R CB -0.191 29.995 30.300 -0.191 0.000 0.870 162 R HN 0.326 nan 8.270 nan 0.000 0.445 163 Y N 1.369 121.667 120.300 -0.004 0.000 2.314 163 Y HA -0.182 4.369 4.550 0.001 0.000 0.293 163 Y C 2.482 178.422 175.900 0.067 0.000 1.129 163 Y CA 1.343 59.477 58.100 0.056 0.000 1.201 163 Y CB 0.140 38.682 38.460 0.136 0.000 0.999 163 Y HN 0.085 nan 8.280 nan 0.000 0.541 164 K N 0.324 120.843 120.400 0.199 0.000 2.044 164 K HA -0.117 4.204 4.320 0.001 0.000 0.204 164 K C 1.309 177.957 176.600 0.081 0.000 1.049 164 K CA 1.674 58.043 56.287 0.137 0.000 0.945 164 K CB -0.471 32.096 32.500 0.110 0.000 0.724 164 K HN 0.186 nan 8.250 nan 0.000 0.440 165 E N 1.153 121.382 120.200 0.049 0.000 2.515 165 E HA -0.045 4.306 4.350 0.001 0.000 0.201 165 E C -0.532 176.079 176.600 0.017 0.000 1.071 165 E CA 0.047 56.461 56.400 0.024 0.000 0.880 165 E CB 0.088 29.791 29.700 0.005 0.000 0.828 165 E HN 0.207 nan 8.360 nan 0.000 0.540 166 K N 0.494 120.914 120.400 0.033 0.000 3.071 166 K HA -0.209 4.112 4.320 0.001 0.000 0.265 166 K C -0.303 176.288 176.600 -0.016 0.000 1.060 166 K CA 0.994 57.297 56.287 0.026 0.000 0.767 166 K CB -1.941 30.578 32.500 0.032 0.000 1.241 166 K HN 0.242 nan 8.250 nan 0.000 0.486 167 K N 0.257 120.625 120.400 -0.054 0.000 2.362 167 K HA 0.267 4.587 4.320 0.001 0.000 0.245 167 K C 0.746 177.275 176.600 -0.118 0.000 1.040 167 K CA -0.475 55.768 56.287 -0.073 0.000 0.961 167 K CB 0.521 32.976 32.500 -0.074 0.000 1.252 167 K HN 0.071 nan 8.250 nan 0.000 0.503 168 T N -0.504 113.991 114.554 -0.097 0.000 2.897 168 T HA 0.117 4.467 4.350 0.001 0.000 0.294 168 T C 0.177 174.787 174.700 -0.151 0.000 1.004 168 T CA -0.459 61.578 62.100 -0.103 0.000 1.106 168 T CB 0.099 68.935 68.868 -0.054 0.000 0.949 168 T HN 0.574 nan 8.240 nan 0.000 0.520 169 C N 4.048 123.249 119.300 -0.165 0.000 3.386 169 C HA 0.412 4.873 4.460 0.001 0.000 0.279 169 C C 0.728 175.687 174.990 -0.051 0.000 1.508 169 C CA -0.708 58.210 59.018 -0.166 0.000 1.801 169 C CB -1.093 26.443 27.740 -0.340 0.000 2.798 169 C HN 0.857 nan 8.230 nan 0.000 0.605 170 K N 0.567 120.919 120.400 -0.080 0.000 2.484 170 K HA 0.074 4.395 4.320 0.001 0.000 0.280 170 K C 0.154 176.742 176.600 -0.020 0.000 1.013 170 K CA 0.685 56.861 56.287 -0.186 0.000 1.029 170 K CB 0.003 32.282 32.500 -0.368 0.000 0.902 170 K HN 0.548 nan 8.250 nan 0.000 0.481 171 Y N 0.401 120.815 120.300 0.189 0.000 4.916 171 Y HA -0.387 4.163 4.550 0.001 0.000 0.247 171 Y C 0.845 177.010 175.900 0.442 0.000 0.962 171 Y CA 0.490 58.752 58.100 0.269 0.000 1.933 171 Y CB -1.497 37.068 38.460 0.174 0.000 1.451 171 Y HN 0.542 nan 8.280 nan 0.000 0.539 172 L N 0.170 121.643 121.223 0.416 0.000 2.162 172 L HA 0.088 4.428 4.340 0.001 0.000 0.205 172 L C 0.976 177.987 176.870 0.236 0.000 1.086 172 L CA 1.268 56.269 54.840 0.269 0.000 0.778 172 L CB -0.043 42.050 42.059 0.055 0.000 0.928 172 L HN 0.314 nan 8.230 nan 0.000 0.446 173 L N -4.677 116.648 121.223 0.171 0.000 2.479 173 L HA 0.637 4.978 4.340 0.001 0.000 0.255 173 L C -2.858 173.864 176.870 -0.246 0.000 1.026 173 L CA -2.186 52.583 54.840 -0.118 0.000 0.842 173 L CB 1.254 43.333 42.059 0.032 0.000 1.444 173 L HN -0.328 nan 8.230 nan 0.000 0.409 174 P HA 0.057 nan 4.420 nan 0.000 0.262 174 P C -0.021 177.279 177.300 0.000 0.000 1.182 174 P CA 0.262 63.212 63.100 -0.251 0.000 0.761 174 P CB 0.595 32.147 31.700 -0.247 0.000 0.795 175 E N 2.778 123.034 120.200 0.093 0.000 2.070 175 E HA -0.263 4.087 4.350 0.001 0.000 0.197 175 E C 1.408 178.054 176.600 0.076 0.000 1.004 175 E CA 1.474 57.932 56.400 0.096 0.000 0.805 175 E CB -0.257 29.506 29.700 0.104 0.000 0.744 175 E HN 0.505 nan 8.360 nan 0.000 0.451 176 K N 0.499 120.934 120.400 0.058 0.000 2.152 176 K HA -0.138 4.182 4.320 0.001 0.000 0.206 176 K C 2.160 178.798 176.600 0.064 0.000 1.048 176 K CA 1.215 57.533 56.287 0.051 0.000 0.933 176 K CB -0.053 32.463 32.500 0.027 0.000 0.721 176 K HN 0.009 nan 8.250 nan 0.000 0.447 177 V N 1.544 121.483 119.914 0.042 0.000 2.379 177 V HA -0.223 3.898 4.120 0.001 0.000 0.245 177 V C 2.210 178.380 176.094 0.127 0.000 1.044 177 V CA 1.542 63.877 62.300 0.058 0.000 1.036 177 V CB -0.460 31.368 31.823 0.009 0.000 0.664 177 V HN 0.330 nan 8.190 nan 0.000 0.453 178 Q N -0.300 119.577 119.800 0.128 0.000 2.096 178 Q HA -0.179 4.162 4.340 0.001 0.000 0.204 178 Q C 2.401 178.469 176.000 0.114 0.000 0.982 178 Q CA 1.867 57.771 55.803 0.168 0.000 0.850 178 Q CB -0.386 28.461 28.738 0.182 0.000 0.901 178 Q HN 0.534 nan 8.270 nan 0.000 0.422 179 V N 0.233 120.204 119.914 0.096 0.000 2.295 179 V HA -0.293 3.827 4.120 0.001 0.000 0.246 179 V C 1.948 178.066 176.094 0.041 0.000 1.049 179 V CA 1.999 64.335 62.300 0.060 0.000 1.024 179 V CB -0.711 31.147 31.823 0.058 0.000 0.648 179 V HN 0.377 nan 8.190 nan 0.000 0.447 180 Y N 0.468 120.750 120.300 -0.031 0.000 2.128 180 Y HA -0.264 4.287 4.550 0.001 0.000 0.284 180 Y C 2.314 178.158 175.900 -0.093 0.000 1.154 180 Y CA 1.917 59.983 58.100 -0.057 0.000 1.149 180 Y CB -0.200 38.225 38.460 -0.058 0.000 0.976 180 Y HN 0.164 nan 8.280 nan 0.000 0.505 181 I N 0.342 120.930 120.570 0.028 0.000 2.163 181 I HA -0.324 3.847 4.170 0.001 0.000 0.243 181 I C 2.323 178.300 176.117 -0.233 0.000 1.085 181 I CA 1.994 63.200 61.300 -0.158 0.000 1.347 181 I CB -0.551 37.278 38.000 -0.285 0.000 1.044 181 I HN 0.390 nan 8.210 nan 0.000 0.408 182 E N 1.250 121.367 120.200 -0.138 0.000 2.046 182 E HA -0.198 4.152 4.350 0.001 0.000 0.190 182 E C 2.184 178.702 176.600 -0.136 0.000 0.982 182 E CA 0.976 57.318 56.400 -0.097 0.000 0.800 182 E CB -0.549 29.144 29.700 -0.012 0.000 0.756 182 E HN 0.265 nan 8.360 nan 0.000 0.449 183 R N 0.202 120.602 120.500 -0.167 0.000 2.139 183 R HA -0.072 4.269 4.340 0.001 0.000 0.243 183 R C 0.897 177.050 176.300 -0.244 0.000 1.145 183 R CA 1.742 57.728 56.100 -0.189 0.000 0.976 183 R CB -0.332 29.843 30.300 -0.209 0.000 0.866 183 R HN 0.313 nan 8.270 nan 0.000 0.449 184 N N -1.493 116.998 118.700 -0.348 0.000 2.205 184 N HA 0.102 4.843 4.740 0.001 0.000 0.201 184 N C 0.286 175.646 175.510 -0.251 0.000 1.128 184 N CA 0.576 53.424 53.050 -0.337 0.000 0.867 184 N CB 1.437 39.614 38.487 -0.517 0.000 0.996 184 N HN 0.228 nan 8.380 nan 0.000 0.503 185 G N 1.167 109.837 108.800 -0.218 0.000 2.323 185 G HA2 -0.289 3.671 3.960 0.001 0.000 0.292 185 G HA3 -0.289 3.671 3.960 0.001 0.000 0.292 185 G C -0.184 174.589 174.900 -0.212 0.000 1.040 185 G CA 0.067 45.066 45.100 -0.168 0.000 0.942 185 G HN 0.249 nan 8.290 nan 0.000 0.506 186 L N -1.127 119.894 121.223 -0.336 0.000 2.439 186 L HA 0.336 4.676 4.340 0.001 0.000 0.269 186 L C 1.965 178.545 176.870 -0.484 0.000 1.179 186 L CA -0.417 54.094 54.840 -0.549 0.000 0.828 186 L CB 0.210 41.753 42.059 -0.861 0.000 1.106 186 L HN 0.461 nan 8.230 nan 0.000 0.467 187 Y N -0.373 119.894 120.300 -0.056 0.000 2.787 187 Y HA -0.480 4.070 4.550 0.001 0.000 0.493 187 Y C 1.617 177.536 175.900 0.031 0.000 1.000 187 Y CA 1.435 59.535 58.100 -0.001 0.000 3.121 187 Y CB -1.702 36.778 38.460 0.035 0.000 0.832 187 Y HN 0.740 nan 8.280 nan 0.000 0.560 188 E N 1.784 122.093 120.200 0.182 0.000 4.479 188 E HA 0.266 4.617 4.350 0.001 0.000 0.582 188 E C 0.886 177.538 176.600 0.087 0.000 0.647 188 E CA 0.354 56.854 56.400 0.166 0.000 3.960 188 E CB -0.204 29.578 29.700 0.137 0.000 2.109 188 E HN 0.414 nan 8.360 nan 0.000 0.296 189 S N 0.000 115.734 115.700 0.057 0.000 2.498 189 S HA 0.000 4.470 4.470 0.001 0.000 0.327 189 S CA 0.000 58.218 58.200 0.030 0.000 1.107 189 S CB 0.000 63.203 63.200 0.005 0.000 0.593 189 S HN 0.000 nan 8.310 nan 0.000 0.517