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 3nt3_1_D DATA FIRST_RESID 3 DATA SEQUENCE ELIKENMHMK LYMEGTVNNH HFKCTSEGEG KPYEGTQTMR IKVVEGGPLP DATA SEQUENCE FAFDILATSF XXXSYTFINH TQGIPDFFKQ SFPEGFTWER VTTYEDGGVL DATA SEQUENCE TATQDTSLQD GCLIYNVKIR GVNFTSNGPV MQKKTLGWEA GTEMLYPADG DATA SEQUENCE GLEGRSDDAL KLVGGGHLIC NLKSTYRSKK PAKNLKVPGV YYVDRRLERI DATA SEQUENCE KEADKETYVE QHEVAVARYC DLPSKL 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 3 E HA 0.000 nan 4.350 nan 0.000 0.291 3 E C 0.000 176.634 176.600 0.057 0.000 1.382 3 E CA 0.000 56.437 56.400 0.062 0.000 0.976 3 E CB 0.000 29.758 29.700 0.096 0.000 0.812 4 L N 2.954 124.210 121.223 0.055 0.000 2.376 4 L HA 0.174 4.517 4.340 0.005 0.000 0.219 4 L C 0.653 177.500 176.870 -0.038 0.000 1.133 4 L CA 0.449 55.298 54.840 0.015 0.000 0.816 4 L CB 0.023 42.098 42.059 0.027 0.000 0.933 4 L HN 0.522 nan 8.230 nan 0.000 0.449 5 I N 1.421 121.988 120.570 -0.005 0.000 2.291 5 I HA 0.157 4.330 4.170 0.005 0.000 0.290 5 I C 0.316 176.519 176.117 0.144 0.000 1.050 5 I CA -0.235 61.038 61.300 -0.044 0.000 1.245 5 I CB 0.558 38.482 38.000 -0.127 0.000 1.405 5 I HN 0.012 nan 8.210 nan 0.000 0.478 6 K N 4.677 125.128 120.400 0.085 0.000 2.117 6 K HA 0.170 4.493 4.320 0.005 0.000 0.240 6 K C 1.117 177.847 176.600 0.217 0.000 1.031 6 K CA -0.528 55.837 56.287 0.131 0.000 0.909 6 K CB 1.292 33.834 32.500 0.069 0.000 1.097 6 K HN 0.463 nan 8.250 nan 0.000 0.492 7 E N 0.653 120.955 120.200 0.169 0.000 2.160 7 E HA -0.161 4.192 4.350 0.005 0.000 0.195 7 E C -0.401 176.294 176.600 0.157 0.000 0.991 7 E CA 1.003 57.516 56.400 0.188 0.000 0.810 7 E CB 0.304 30.056 29.700 0.086 0.000 0.742 7 E HN 0.317 nan 8.360 nan 0.000 0.466 8 N N 0.302 119.067 118.700 0.108 0.000 2.314 8 N HA 0.246 4.989 4.740 0.005 0.000 0.294 8 N C -0.850 174.703 175.510 0.073 0.000 1.029 8 N CA -0.318 52.780 53.050 0.081 0.000 0.845 8 N CB 1.737 40.252 38.487 0.047 0.000 1.321 8 N HN -0.010 nan 8.380 nan 0.000 0.481 9 M N 1.319 120.973 119.600 0.090 0.000 2.501 9 M HA 0.349 4.832 4.480 0.005 0.000 0.293 9 M C -0.481 175.860 176.300 0.069 0.000 1.192 9 M CA -0.426 54.940 55.300 0.111 0.000 0.886 9 M CB 2.080 34.719 32.600 0.065 0.000 1.710 9 M HN 0.382 nan 8.290 nan 0.000 0.457 10 H N 2.083 121.214 119.070 0.102 0.000 2.525 10 H HA 0.785 5.346 4.556 0.007 0.000 0.340 10 H C -0.886 174.453 175.328 0.019 0.000 1.168 10 H CA -0.529 55.548 56.048 0.048 0.000 1.247 10 H CB 1.862 31.625 29.762 0.002 0.000 1.568 10 H HN 0.502 nan 8.280 nan 0.000 0.536 11 M N 0.275 119.905 119.600 0.049 0.000 2.593 11 M HA 0.482 4.965 4.480 0.005 0.000 0.290 11 M C -1.049 175.144 176.300 -0.178 0.000 1.244 11 M CA -0.736 54.471 55.300 -0.156 0.000 0.857 11 M CB 2.201 34.564 32.600 -0.394 0.000 1.738 11 M HN 0.221 nan 8.290 nan 0.000 0.461 12 K N 1.151 121.391 120.400 -0.267 0.000 2.427 12 K HA 0.844 5.167 4.320 0.005 0.000 0.252 12 K C -1.937 174.474 176.600 -0.315 0.000 0.931 12 K CA -0.754 55.384 56.287 -0.249 0.000 0.793 12 K CB 3.004 35.364 32.500 -0.233 0.000 1.211 12 K HN 0.867 nan 8.250 nan 0.000 0.426 13 L N 2.526 123.595 121.223 -0.256 0.000 2.388 13 L HA 0.574 4.916 4.340 0.005 0.000 0.264 13 L C -1.803 174.921 176.870 -0.244 0.000 0.998 13 L CA -0.681 54.098 54.840 -0.101 0.000 0.817 13 L CB 1.323 43.526 42.059 0.240 0.000 1.338 13 L HN 0.566 nan 8.230 nan 0.000 0.414 14 Y N 4.647 125.030 120.300 0.138 0.000 2.393 14 Y HA 0.649 5.203 4.550 0.006 0.000 0.341 14 Y C -0.083 175.855 175.900 0.065 0.000 0.988 14 Y CA -0.665 57.493 58.100 0.097 0.000 1.078 14 Y CB 2.001 40.492 38.460 0.052 0.000 1.203 14 Y HN 0.510 nan 8.280 nan 0.000 0.453 15 M N 3.180 122.896 119.600 0.194 0.000 2.393 15 M HA 0.511 4.994 4.480 0.005 0.000 0.299 15 M C -1.794 174.475 176.300 -0.052 0.000 1.103 15 M CA -0.324 55.006 55.300 0.051 0.000 0.910 15 M CB 2.451 35.073 32.600 0.036 0.000 1.659 15 M HN 0.891 nan 8.290 nan 0.000 0.445 16 E N 2.920 123.006 120.200 -0.189 0.000 2.340 16 E HA 0.831 5.184 4.350 0.005 0.000 0.273 16 E C -1.213 175.059 176.600 -0.547 0.000 0.891 16 E CA -0.664 55.507 56.400 -0.383 0.000 0.757 16 E CB 2.639 32.230 29.700 -0.183 0.000 1.231 16 E HN 0.960 nan 8.360 nan 0.000 0.439 17 G N 0.919 109.154 108.800 -0.941 0.000 2.341 17 G HA2 0.399 4.362 3.960 0.005 0.000 0.299 17 G HA3 0.399 4.362 3.960 0.005 0.000 0.299 17 G C -1.392 173.224 174.900 -0.472 0.000 1.274 17 G CA -0.494 44.244 45.100 -0.603 0.000 0.853 17 G HN 0.427 nan 8.290 nan 0.000 0.493 18 T N -0.251 114.300 114.554 -0.005 0.000 2.916 18 T HA 0.604 4.956 4.350 0.005 0.000 0.298 18 T C -1.071 173.772 174.700 0.239 0.000 1.031 18 T CA -0.383 61.842 62.100 0.208 0.000 0.993 18 T CB 1.966 70.921 68.868 0.145 0.000 1.045 18 T HN 0.676 nan 8.240 nan 0.000 0.454 19 V N 4.519 124.567 119.914 0.224 0.000 2.444 19 V HA 0.437 4.560 4.120 0.005 0.000 0.294 19 V C 0.439 176.579 176.094 0.077 0.000 1.022 19 V CA -0.496 61.766 62.300 -0.064 0.000 0.850 19 V CB 1.167 32.492 31.823 -0.829 0.000 0.992 19 V HN 1.005 nan 8.190 nan 0.000 0.426 20 N N 3.573 122.345 118.700 0.119 0.000 2.639 20 N HA -0.284 4.459 4.740 0.005 0.000 0.188 20 N C 0.825 176.421 175.510 0.143 0.000 0.541 20 N CA 2.395 55.532 53.050 0.146 0.000 1.646 20 N CB -0.812 37.764 38.487 0.148 0.000 1.456 20 N HN 0.991 nan 8.380 nan 0.000 0.391 21 N N -0.237 118.564 118.700 0.169 0.000 2.238 21 N HA 0.093 4.836 4.740 0.005 0.000 0.235 21 N C -0.579 175.066 175.510 0.224 0.000 1.209 21 N CA -0.244 52.904 53.050 0.162 0.000 0.879 21 N CB 0.416 38.976 38.487 0.121 0.000 1.136 21 N HN 0.560 nan 8.380 nan 0.000 0.517 22 H N 1.237 120.424 119.070 0.195 0.000 2.556 22 H HA 0.139 4.697 4.556 0.004 0.000 0.310 22 H C -0.701 174.846 175.328 0.364 0.000 1.057 22 H CA -0.426 55.778 56.048 0.260 0.000 1.264 22 H CB 0.384 30.315 29.762 0.280 0.000 1.404 22 H HN 0.168 nan 8.280 nan 0.000 0.462 23 H N 6.143 125.149 119.070 -0.106 0.000 2.652 23 H HA 0.244 4.803 4.556 0.005 0.000 0.349 23 H C -0.964 174.389 175.328 0.041 0.000 1.099 23 H CA 0.005 56.031 56.048 -0.037 0.000 1.417 23 H CB 0.446 30.149 29.762 -0.099 0.000 1.457 23 H HN 0.631 nan 8.280 nan 0.000 0.568 24 F N 1.317 120.898 119.950 -0.616 0.000 2.686 24 F HA 0.601 5.131 4.527 0.004 0.000 0.311 24 F C -1.938 173.634 175.800 -0.379 0.000 1.128 24 F CA -1.160 56.630 58.000 -0.350 0.000 0.946 24 F CB 1.485 40.508 39.000 0.038 0.000 1.336 24 F HN 0.307 nan 8.300 nan 0.000 0.457 25 K N 1.495 121.858 120.400 -0.062 0.000 2.464 25 K HA 0.728 5.051 4.320 0.005 0.000 0.253 25 K C -1.907 174.827 176.600 0.222 0.000 0.933 25 K CA -0.680 55.587 56.287 -0.034 0.000 0.801 25 K CB 2.423 34.908 32.500 -0.025 0.000 1.271 25 K HN 0.865 nan 8.250 nan 0.000 0.430 26 C N 0.916 120.377 119.300 0.269 0.000 2.707 26 C HA 0.711 5.173 4.460 0.005 0.000 0.313 26 C C 0.020 175.178 174.990 0.280 0.000 1.209 26 C CA -0.634 58.585 59.018 0.334 0.000 1.635 26 C CB 1.697 29.778 27.740 0.567 0.000 2.206 26 C HN 0.928 nan 8.230 nan 0.000 0.485 27 T N -0.540 114.152 114.554 0.229 0.000 2.916 27 T HA 0.901 5.254 4.350 0.005 0.000 0.292 27 T C -0.609 174.185 174.700 0.156 0.000 1.055 27 T CA -0.374 61.824 62.100 0.164 0.000 1.009 27 T CB 1.721 70.640 68.868 0.086 0.000 1.118 27 T HN 1.147 nan 8.240 nan 0.000 0.497 28 S N 0.232 115.992 115.700 0.101 0.000 2.596 28 S HA 0.819 5.292 4.470 0.005 0.000 0.270 28 S C -1.720 172.879 174.600 -0.002 0.000 1.155 28 S CA -0.998 57.243 58.200 0.069 0.000 0.827 28 S CB 1.953 65.227 63.200 0.122 0.000 1.130 28 S HN 1.198 nan 8.310 nan 0.000 0.467 29 E N -0.081 120.115 120.200 -0.007 0.000 2.356 29 E HA 0.878 5.231 4.350 0.005 0.000 0.275 29 E C -0.092 176.498 176.600 -0.018 0.000 0.904 29 E CA -0.746 55.640 56.400 -0.024 0.000 0.757 29 E CB 1.254 30.947 29.700 -0.012 0.000 1.232 29 E HN 1.155 nan 8.360 nan 0.000 0.442 30 G N 0.335 109.120 108.800 -0.025 0.000 2.570 30 G HA2 0.613 4.576 3.960 0.005 0.000 0.310 30 G HA3 0.613 4.576 3.960 0.005 0.000 0.310 30 G C -1.570 173.278 174.900 -0.085 0.000 1.266 30 G CA -0.403 44.663 45.100 -0.056 0.000 0.825 30 G HN 0.841 nan 8.290 nan 0.000 0.483 31 E N -1.176 118.910 120.200 -0.191 0.000 2.437 31 E HA 0.701 5.054 4.350 0.005 0.000 0.280 31 E C -0.396 176.020 176.600 -0.306 0.000 1.044 31 E CA -0.320 55.914 56.400 -0.276 0.000 0.826 31 E CB 1.403 30.855 29.700 -0.413 0.000 1.358 31 E HN 1.835 nan 8.360 nan 0.000 0.459 32 G N 0.150 108.848 108.800 -0.169 0.000 2.554 32 G HA2 0.516 4.479 3.960 0.005 0.000 0.306 32 G HA3 0.516 4.479 3.960 0.005 0.000 0.306 32 G C -1.583 173.474 174.900 0.261 0.000 1.320 32 G CA -0.922 44.136 45.100 -0.072 0.000 0.800 32 G HN 0.285 nan 8.290 nan 0.000 0.481 33 K N 1.254 121.830 120.400 0.295 0.000 2.527 33 K HA 0.319 4.642 4.320 0.005 0.000 0.240 33 K C -2.049 174.700 176.600 0.247 0.000 0.989 33 K CA -1.642 54.787 56.287 0.237 0.000 0.985 33 K CB 3.005 35.599 32.500 0.156 0.000 1.221 33 K HN 0.056 nan 8.250 nan 0.000 0.458 34 P HA -0.140 nan 4.420 nan 0.000 0.218 34 P C 0.415 177.551 177.300 -0.273 0.000 1.149 34 P CA 1.180 64.112 63.100 -0.279 0.000 0.817 34 P CB 0.112 31.374 31.700 -0.730 0.000 0.785 35 Y N -0.444 119.880 120.300 0.040 0.000 2.490 35 Y HA 0.050 4.600 4.550 0.001 0.000 0.285 35 Y C 2.043 177.979 175.900 0.061 0.000 1.117 35 Y CA 0.688 58.817 58.100 0.049 0.000 1.262 35 Y CB -0.606 37.873 38.460 0.032 0.000 1.043 35 Y HN 0.037 nan 8.280 nan 0.000 0.553 36 E N -0.620 119.693 120.200 0.188 0.000 2.478 36 E HA 0.132 4.485 4.350 0.005 0.000 0.194 36 E C 1.400 178.063 176.600 0.103 0.000 1.045 36 E CA 0.451 56.931 56.400 0.134 0.000 0.868 36 E CB 0.145 29.920 29.700 0.124 0.000 0.885 36 E HN 0.466 nan 8.360 nan 0.000 0.505 37 G N 2.404 111.268 108.800 0.105 0.000 2.160 37 G HA2 -0.276 3.687 3.960 0.005 0.000 0.244 37 G HA3 -0.276 3.687 3.960 0.005 0.000 0.244 37 G C 0.278 175.214 174.900 0.060 0.000 1.022 37 G CA 0.655 45.804 45.100 0.082 0.000 0.741 37 G HN 0.326 nan 8.290 nan 0.000 0.508 38 T N -2.545 112.055 114.554 0.077 0.000 2.887 38 T HA 0.801 5.154 4.350 0.005 0.000 0.288 38 T C -0.615 173.997 174.700 -0.146 0.000 1.021 38 T CA 0.165 62.241 62.100 -0.041 0.000 1.000 38 T CB 2.531 71.441 68.868 0.071 0.000 1.034 38 T HN 1.371 nan 8.240 nan 0.000 0.467 39 Q N 0.287 119.832 119.800 -0.425 0.000 2.578 39 Q HA 0.647 4.990 4.340 0.005 0.000 0.284 39 Q C -1.753 173.969 176.000 -0.463 0.000 0.960 39 Q CA -1.078 54.427 55.803 -0.498 0.000 0.809 39 Q CB 1.618 29.891 28.738 -0.774 0.000 1.462 39 Q HN 0.593 nan 8.270 nan 0.000 0.392 40 T N 1.898 116.283 114.554 -0.282 0.000 2.893 40 T HA 0.662 5.015 4.350 0.005 0.000 0.293 40 T C -0.840 173.781 174.700 -0.131 0.000 1.027 40 T CA -0.701 61.322 62.100 -0.130 0.000 0.988 40 T CB 1.271 70.138 68.868 -0.002 0.000 1.043 40 T HN 0.465 nan 8.240 nan 0.000 0.461 41 M N 2.443 121.995 119.600 -0.081 0.000 2.395 41 M HA 0.467 4.949 4.480 0.005 0.000 0.307 41 M C -0.643 175.619 176.300 -0.063 0.000 1.091 41 M CA -0.572 54.690 55.300 -0.062 0.000 0.919 41 M CB 2.469 35.050 32.600 -0.031 0.000 1.662 41 M HN 0.454 nan 8.290 nan 0.000 0.440 42 R N 2.911 123.383 120.500 -0.046 0.000 2.255 42 R HA 0.738 5.081 4.340 0.005 0.000 0.326 42 R C -0.813 175.463 176.300 -0.040 0.000 0.986 42 R CA -0.311 55.765 56.100 -0.039 0.000 0.847 42 R CB 1.316 31.611 30.300 -0.008 0.000 1.111 42 R HN 0.584 nan 8.270 nan 0.000 0.452 43 I N 2.427 122.945 120.570 -0.086 0.000 2.474 43 I HA 0.374 4.547 4.170 0.005 0.000 0.294 43 I C -0.195 175.892 176.117 -0.050 0.000 1.005 43 I CA -0.791 60.448 61.300 -0.102 0.000 1.113 43 I CB 1.943 39.756 38.000 -0.311 0.000 1.289 43 I HN 0.312 nan 8.210 nan 0.000 0.436 44 K N 4.616 125.014 120.400 -0.004 0.000 2.345 44 K HA 0.552 4.875 4.320 0.005 0.000 0.255 44 K C -1.199 175.394 176.600 -0.012 0.000 0.934 44 K CA -0.807 55.413 56.287 -0.112 0.000 0.801 44 K CB 2.759 35.213 32.500 -0.077 0.000 1.137 44 K HN 0.264 nan 8.250 nan 0.000 0.424 45 V N 4.006 123.872 119.914 -0.080 0.000 2.427 45 V HA 0.009 4.132 4.120 0.005 0.000 0.268 45 V C 1.054 177.141 176.094 -0.010 0.000 1.046 45 V CA -0.101 62.225 62.300 0.043 0.000 0.970 45 V CB 0.877 32.721 31.823 0.034 0.000 1.001 45 V HN 0.745 nan 8.190 nan 0.000 0.476 46 V N 1.301 121.254 119.914 0.066 0.000 3.645 46 V HA 0.467 4.589 4.120 0.005 0.000 0.275 46 V C 0.483 176.616 176.094 0.066 0.000 1.356 46 V CA 0.358 62.687 62.300 0.048 0.000 1.051 46 V CB -0.089 31.774 31.823 0.067 0.000 0.828 46 V HN 0.800 nan 8.190 nan 0.000 0.441 47 E N -0.014 120.240 120.200 0.090 0.000 2.331 47 E HA 0.579 4.932 4.350 0.005 0.000 0.275 47 E C 0.419 177.094 176.600 0.126 0.000 0.895 47 E CA -0.432 56.022 56.400 0.091 0.000 0.753 47 E CB 1.855 31.605 29.700 0.082 0.000 1.216 47 E HN 0.377 nan 8.360 nan 0.000 0.434 48 G N 1.621 110.497 108.800 0.127 0.000 2.143 48 G HA2 -0.230 3.733 3.960 0.005 0.000 0.248 48 G HA3 -0.230 3.733 3.960 0.005 0.000 0.248 48 G C 0.313 175.387 174.900 0.290 0.000 0.991 48 G CA -0.007 45.213 45.100 0.201 0.000 0.689 48 G HN 0.691 nan 8.290 nan 0.000 0.522 49 G N 0.119 108.999 108.800 0.134 0.000 2.412 49 G HA2 0.743 4.706 3.960 0.005 0.000 0.318 49 G HA3 0.743 4.706 3.960 0.005 0.000 0.318 49 G C -1.342 173.575 174.900 0.029 0.000 1.146 49 G CA -0.652 44.475 45.100 0.046 0.000 0.882 49 G HN 0.314 nan 8.290 nan 0.000 0.501 50 P HA 0.245 nan 4.420 nan 0.000 0.276 50 P C -0.072 177.130 177.300 -0.164 0.000 1.230 50 P CA -0.393 62.658 63.100 -0.083 0.000 0.776 50 P CB 1.231 32.883 31.700 -0.080 0.000 0.888 51 L N 5.007 126.060 121.223 -0.284 0.000 2.453 51 L HA 0.097 4.440 4.340 0.005 0.000 0.272 51 L C -0.887 175.620 176.870 -0.606 0.000 1.182 51 L CA -1.235 53.240 54.840 -0.608 0.000 0.858 51 L CB 0.104 41.515 42.059 -1.080 0.000 1.120 51 L HN 0.342 nan 8.230 nan 0.000 0.474 52 P HA 0.010 nan 4.420 nan 0.000 0.249 52 P C -0.450 176.733 177.300 -0.195 0.000 1.229 52 P CA 0.427 63.318 63.100 -0.348 0.000 0.788 52 P CB -0.010 31.501 31.700 -0.315 0.000 1.072 53 F N -1.465 118.348 119.950 -0.228 0.000 2.598 53 F HA 0.818 5.348 4.527 0.004 0.000 0.327 53 F C -0.150 175.542 175.800 -0.181 0.000 1.057 53 F CA -2.434 55.431 58.000 -0.225 0.000 0.957 53 F CB 0.314 39.119 39.000 -0.324 0.000 1.278 53 F HN -0.223 nan 8.300 nan 0.000 0.484 54 A N 1.867 124.739 122.820 0.087 0.000 2.522 54 A HA 0.119 4.442 4.320 0.005 0.000 0.256 54 A C 0.683 178.363 177.584 0.161 0.000 1.086 54 A CA -0.244 51.827 52.037 0.057 0.000 0.763 54 A CB -0.820 18.188 19.000 0.013 0.000 1.024 54 A HN 0.968 nan 8.150 nan 0.000 0.502 55 F N 2.040 121.974 119.950 -0.027 0.000 2.192 55 F HA -0.228 4.302 4.527 0.004 0.000 0.301 55 F C 1.599 177.506 175.800 0.178 0.000 1.079 55 F CA 2.334 60.360 58.000 0.044 0.000 1.303 55 F CB 0.105 39.094 39.000 -0.018 0.000 1.024 55 F HN 0.718 nan 8.300 nan 0.000 0.494 56 D N 0.841 121.433 120.400 0.319 0.000 2.203 56 D HA -0.248 4.395 4.640 0.005 0.000 0.199 56 D C 2.210 178.797 176.300 0.479 0.000 0.997 56 D CA 1.935 56.140 54.000 0.342 0.000 0.863 56 D CB -0.568 40.244 40.800 0.020 0.000 0.928 56 D HN 0.606 nan 8.370 nan 0.000 0.458 57 I N -2.365 118.372 120.570 0.278 0.000 3.001 57 I HA -0.073 4.100 4.170 0.005 0.000 0.268 57 I C 1.652 177.901 176.117 0.220 0.000 1.267 57 I CA 0.735 62.228 61.300 0.322 0.000 1.472 57 I CB -0.202 37.789 38.000 -0.016 0.000 1.089 57 I HN -0.096 nan 8.210 nan 0.000 0.468 58 L N 0.825 122.102 121.223 0.089 0.000 2.554 58 L HA 0.313 4.655 4.340 0.005 0.000 0.225 58 L C 2.847 179.834 176.870 0.196 0.000 1.104 58 L CA 0.509 55.360 54.840 0.018 0.000 0.866 58 L CB -0.326 41.605 42.059 -0.214 0.000 1.047 58 L HN 0.261 nan 8.230 nan 0.000 0.468 59 A N 0.792 123.808 122.820 0.328 0.000 1.940 59 A HA -0.207 4.116 4.320 0.005 0.000 0.219 59 A C 2.246 180.015 177.584 0.308 0.000 1.176 59 A CA 2.321 54.636 52.037 0.464 0.000 0.631 59 A CB -0.857 18.473 19.000 0.550 0.000 0.814 59 A HN 0.465 nan 8.150 nan 0.000 0.446 60 T N -3.346 111.250 114.554 0.070 0.000 3.194 60 T HA 0.165 4.517 4.350 0.005 0.000 0.251 60 T C 1.198 175.872 174.700 -0.042 0.000 1.132 60 T CA 0.987 63.017 62.100 -0.115 0.000 1.028 60 T CB 0.117 68.765 68.868 -0.367 0.000 0.976 60 T HN 0.208 nan 8.240 nan 0.000 0.535 61 S N 0.000 115.757 115.700 0.096 0.000 2.524 61 S HA 0.406 4.879 4.470 0.005 0.000 0.215 61 S C 0.066 174.726 174.600 0.100 0.000 0.986 61 S CA -0.619 57.699 58.200 0.197 0.000 0.911 61 S CB -0.065 63.193 63.200 0.096 0.000 0.805 61 S HN 0.484 nan 8.310 nan 0.000 0.501 67 Y N 0.847 121.144 120.300 -0.006 0.000 2.509 67 Y HA -0.036 4.518 4.550 0.006 0.000 0.293 67 Y C 2.592 178.394 175.900 -0.164 0.000 1.133 67 Y CA 1.526 59.397 58.100 -0.382 0.000 1.283 67 Y CB -0.018 37.682 38.460 -1.267 0.000 1.001 67 Y HN 0.480 nan 8.280 nan 0.000 0.555 68 T N -0.435 114.305 114.554 0.310 0.000 2.962 68 T HA -0.142 4.211 4.350 0.005 0.000 0.270 68 T C 0.501 175.077 174.700 -0.208 0.000 1.088 68 T CA 1.017 63.195 62.100 0.131 0.000 1.127 68 T CB -0.421 68.531 68.868 0.140 0.000 0.883 68 T HN 0.162 nan 8.240 nan 0.000 0.493 69 F N 1.044 121.019 119.950 0.042 0.000 2.916 69 F HA 0.450 4.978 4.527 0.002 0.000 0.294 69 F C 0.184 175.951 175.800 -0.055 0.000 1.189 69 F CA -0.777 57.207 58.000 -0.027 0.000 1.369 69 F CB -0.344 38.640 39.000 -0.027 0.000 0.961 69 F HN 0.033 nan 8.300 nan 0.000 0.508 70 I N 0.651 121.270 120.570 0.082 0.000 2.336 70 I HA 0.162 4.335 4.170 0.005 0.000 0.292 70 I C 0.205 176.380 176.117 0.096 0.000 0.991 70 I CA -0.916 60.412 61.300 0.046 0.000 1.227 70 I CB 0.983 38.993 38.000 0.017 0.000 1.366 70 I HN -0.012 nan 8.210 nan 0.000 0.466 71 N N 5.462 124.180 118.700 0.030 0.000 2.400 71 N HA 0.007 4.749 4.740 0.005 0.000 0.267 71 N C -0.580 174.928 175.510 -0.002 0.000 1.208 71 N CA 0.030 53.114 53.050 0.057 0.000 0.951 71 N CB 0.018 38.534 38.487 0.049 0.000 1.227 71 N HN 0.372 nan 8.380 nan 0.000 0.488 72 H N 1.294 120.368 119.070 0.008 0.000 3.067 72 H HA 0.141 4.700 4.556 0.004 0.000 0.265 72 H C 0.649 175.949 175.328 -0.046 0.000 1.234 72 H CA -0.121 55.900 56.048 -0.045 0.000 1.452 72 H CB 0.191 29.909 29.762 -0.072 0.000 1.527 72 H HN 0.527 nan 8.280 nan 0.000 0.486 73 T N 0.068 114.601 114.554 -0.035 0.000 2.810 73 T HA 0.121 4.474 4.350 0.005 0.000 0.277 73 T C 0.660 175.328 174.700 -0.053 0.000 0.973 73 T CA -0.880 61.211 62.100 -0.016 0.000 0.949 73 T CB 0.844 69.703 68.868 -0.015 0.000 1.075 73 T HN 0.796 nan 8.240 nan 0.000 0.537 74 Q N -0.568 119.233 119.800 0.002 0.000 2.468 74 Q HA -0.230 4.113 4.340 0.005 0.000 0.256 74 Q C 1.057 177.103 176.000 0.075 0.000 0.984 74 Q CA 0.835 56.667 55.803 0.049 0.000 1.110 74 Q CB -2.232 26.553 28.738 0.079 0.000 1.527 74 Q HN 1.709 nan 8.270 nan 0.000 0.535 75 G N 0.120 108.944 108.800 0.040 0.000 2.155 75 G HA2 -0.321 3.642 3.960 0.005 0.000 0.257 75 G HA3 -0.321 3.642 3.960 0.005 0.000 0.257 75 G C 0.256 175.173 174.900 0.029 0.000 0.983 75 G CA 0.306 45.435 45.100 0.049 0.000 0.676 75 G HN 0.496 nan 8.290 nan 0.000 0.528 76 I N 1.928 122.453 120.570 -0.075 0.000 2.752 76 I HA 0.090 4.263 4.170 0.005 0.000 0.286 76 I C -1.427 174.614 176.117 -0.126 0.000 1.180 76 I CA -1.228 59.952 61.300 -0.199 0.000 1.404 76 I CB 0.422 38.086 38.000 -0.560 0.000 1.389 76 I HN -0.057 nan 8.210 nan 0.000 0.549 77 P HA -0.056 nan 4.420 nan 0.000 0.264 77 P C -0.621 176.561 177.300 -0.196 0.000 1.193 77 P CA 0.081 63.126 63.100 -0.093 0.000 0.763 77 P CB 0.393 32.069 31.700 -0.041 0.000 0.810 78 D N 2.991 123.244 120.400 -0.245 0.000 2.485 78 D HA 0.072 4.715 4.640 0.005 0.000 0.221 78 D C 0.688 176.795 176.300 -0.321 0.000 1.112 78 D CA -0.544 53.169 54.000 -0.478 0.000 0.911 78 D CB -0.163 40.371 40.800 -0.443 0.000 1.019 78 D HN 0.183 nan 8.370 nan 0.000 0.516 79 F N 3.264 122.888 119.950 -0.542 0.000 2.154 79 F HA -0.213 4.316 4.527 0.004 0.000 0.301 79 F C 1.054 176.393 175.800 -0.768 0.000 1.087 79 F CA 1.648 59.240 58.000 -0.679 0.000 1.274 79 F CB -0.063 38.372 39.000 -0.941 0.000 1.009 79 F HN 0.300 nan 8.300 nan 0.000 0.485 80 F N 0.287 120.029 119.950 -0.347 0.000 2.118 80 F HA -0.020 4.510 4.527 0.005 0.000 0.293 80 F C 2.357 178.043 175.800 -0.191 0.000 1.102 80 F CA 1.192 58.869 58.000 -0.539 0.000 1.247 80 F CB -0.878 37.805 39.000 -0.529 0.000 1.017 80 F HN -0.306 nan 8.300 nan 0.000 0.475 81 K N 0.276 120.737 120.400 0.102 0.000 2.147 81 K HA -0.176 4.147 4.320 0.005 0.000 0.205 81 K C 1.923 178.617 176.600 0.158 0.000 1.049 81 K CA 1.276 57.697 56.287 0.222 0.000 0.936 81 K CB -0.344 32.189 32.500 0.055 0.000 0.722 81 K HN 0.405 nan 8.250 nan 0.000 0.446 82 Q N 0.238 120.003 119.800 -0.058 0.000 2.291 82 Q HA -0.093 4.250 4.340 0.005 0.000 0.205 82 Q C 1.970 177.874 176.000 -0.160 0.000 0.970 82 Q CA 1.446 57.190 55.803 -0.099 0.000 0.876 82 Q CB 0.046 28.676 28.738 -0.179 0.000 0.935 82 Q HN 0.315 nan 8.270 nan 0.000 0.455 83 S N -0.499 115.019 115.700 -0.304 0.000 2.522 83 S HA 0.004 4.477 4.470 0.005 0.000 0.227 83 S C 0.390 174.785 174.600 -0.342 0.000 0.986 83 S CA -0.250 57.714 58.200 -0.394 0.000 0.929 83 S CB -0.158 62.741 63.200 -0.501 0.000 0.769 83 S HN 0.095 nan 8.310 nan 0.000 0.529 84 F N 2.842 122.809 119.950 0.029 0.000 2.418 84 F HA 0.344 4.874 4.527 0.006 0.000 0.341 84 F C -0.881 174.926 175.800 0.012 0.000 1.120 84 F CA -2.153 55.870 58.000 0.039 0.000 1.232 84 F CB 0.516 39.550 39.000 0.056 0.000 1.175 84 F HN -0.027 nan 8.300 nan 0.000 0.569 85 P HA -0.075 nan 4.420 nan 0.000 0.225 85 P C 0.679 178.096 177.300 0.196 0.000 1.156 85 P CA 1.101 64.350 63.100 0.248 0.000 0.787 85 P CB 0.244 32.024 31.700 0.134 0.000 0.802 86 E N 0.243 120.475 120.200 0.054 0.000 2.110 86 E HA 0.123 4.476 4.350 0.005 0.000 0.193 86 E C 1.460 178.023 176.600 -0.060 0.000 0.988 86 E CA 1.241 57.639 56.400 -0.003 0.000 0.804 86 E CB -0.850 28.824 29.700 -0.042 0.000 0.745 86 E HN 0.324 nan 8.360 nan 0.000 0.458 87 G N -0.393 108.256 108.800 -0.251 0.000 2.615 87 G HA2 -0.068 3.895 3.960 0.005 0.000 0.218 87 G HA3 -0.068 3.895 3.960 0.005 0.000 0.218 87 G C -0.429 174.342 174.900 -0.214 0.000 1.339 87 G CA -0.398 44.423 45.100 -0.465 0.000 0.884 87 G HN 0.399 nan 8.290 nan 0.000 0.559 88 F N -2.293 117.547 119.950 -0.183 0.000 2.711 88 F HA 0.888 5.417 4.527 0.003 0.000 0.313 88 F C 0.017 175.852 175.800 0.058 0.000 1.141 88 F CA -0.311 57.651 58.000 -0.062 0.000 0.941 88 F CB 1.375 40.359 39.000 -0.026 0.000 1.349 88 F HN 1.269 nan 8.300 nan 0.000 0.464 89 T N -1.039 113.712 114.554 0.328 0.000 2.924 89 T HA 0.701 5.054 4.350 0.005 0.000 0.291 89 T C -1.465 173.518 174.700 0.471 0.000 1.045 89 T CA -0.590 61.631 62.100 0.202 0.000 1.015 89 T CB 2.117 71.019 68.868 0.057 0.000 1.103 89 T HN 1.222 nan 8.240 nan 0.000 0.496 90 W N 0.587 122.023 121.300 0.226 0.000 2.915 90 W HA 0.790 5.453 4.660 0.005 0.000 0.337 90 W C -1.336 175.203 176.519 0.033 0.000 1.102 90 W CA -0.936 56.505 57.345 0.160 0.000 1.224 90 W CB 1.130 30.757 29.460 0.280 0.000 1.416 90 W HN 0.743 nan 8.180 nan 0.000 0.503 91 E N 2.192 122.543 120.200 0.252 0.000 2.343 91 E HA 0.589 4.942 4.350 0.005 0.000 0.270 91 E C -1.363 175.363 176.600 0.209 0.000 0.895 91 E CA -1.166 55.316 56.400 0.136 0.000 0.767 91 E CB 3.788 33.491 29.700 0.006 0.000 1.248 91 E HN 0.457 nan 8.360 nan 0.000 0.440 92 R N 1.181 121.808 120.500 0.211 0.000 2.643 92 R HA 0.461 4.804 4.340 0.005 0.000 0.269 92 R C -2.079 174.285 176.300 0.105 0.000 1.037 92 R CA -0.607 55.589 56.100 0.160 0.000 0.894 92 R CB 2.181 32.641 30.300 0.266 0.000 1.238 92 R HN 0.347 nan 8.270 nan 0.000 0.459 93 V N 3.034 122.980 119.914 0.052 0.000 2.448 93 V HA 0.578 4.701 4.120 0.005 0.000 0.295 93 V C -1.125 174.988 176.094 0.032 0.000 1.025 93 V CA -0.046 62.284 62.300 0.050 0.000 0.859 93 V CB 1.983 33.822 31.823 0.028 0.000 0.988 93 V HN 0.855 nan 8.190 nan 0.000 0.431 94 T N 5.097 119.684 114.554 0.056 0.000 2.770 94 T HA 0.455 4.808 4.350 0.005 0.000 0.283 94 T C -0.271 174.432 174.700 0.006 0.000 0.988 94 T CA -0.181 61.917 62.100 -0.002 0.000 0.957 94 T CB 1.097 69.981 68.868 0.027 0.000 0.930 94 T HN 0.785 nan 8.240 nan 0.000 0.443 95 T N 4.091 118.600 114.554 -0.074 0.000 2.788 95 T HA 0.395 4.748 4.350 0.005 0.000 0.296 95 T C -0.591 174.058 174.700 -0.086 0.000 1.009 95 T CA -0.465 61.618 62.100 -0.027 0.000 0.949 95 T CB 0.073 68.930 68.868 -0.019 0.000 0.946 95 T HN 0.375 nan 8.240 nan 0.000 0.453 96 Y N 1.551 121.858 120.300 0.013 0.000 2.309 96 Y HA 0.157 4.710 4.550 0.004 0.000 0.327 96 Y C 1.817 177.720 175.900 0.005 0.000 1.172 96 Y CA -0.503 57.623 58.100 0.043 0.000 1.280 96 Y CB 0.675 39.167 38.460 0.053 0.000 1.234 96 Y HN 0.677 nan 8.280 nan 0.000 0.512 97 E N 0.750 121.044 120.200 0.157 0.000 2.409 97 E HA -0.160 4.192 4.350 0.005 0.000 0.198 97 E C 0.300 176.945 176.600 0.076 0.000 1.024 97 E CA 1.065 57.518 56.400 0.089 0.000 0.861 97 E CB 0.065 29.810 29.700 0.076 0.000 0.788 97 E HN 0.646 nan 8.360 nan 0.000 0.521 98 D N -1.455 119.002 120.400 0.096 0.000 2.501 98 D HA 0.106 4.748 4.640 0.005 0.000 0.226 98 D C 1.117 177.410 176.300 -0.012 0.000 1.198 98 D CA 0.376 54.403 54.000 0.044 0.000 0.830 98 D CB 0.638 41.472 40.800 0.056 0.000 1.014 98 D HN 0.138 nan 8.370 nan 0.000 0.496 99 G N -0.513 108.267 108.800 -0.034 0.000 2.339 99 G HA2 -0.143 3.820 3.960 0.005 0.000 0.209 99 G HA3 -0.143 3.820 3.960 0.005 0.000 0.209 99 G C 0.751 175.489 174.900 -0.271 0.000 1.015 99 G CA -0.170 44.863 45.100 -0.111 0.000 0.635 99 G HN 0.732 nan 8.290 nan 0.000 0.499 100 G N 0.017 108.504 108.800 -0.522 0.000 2.380 100 G HA2 0.539 4.502 3.960 0.005 0.000 0.242 100 G HA3 0.539 4.502 3.960 0.005 0.000 0.242 100 G C -0.270 174.300 174.900 -0.550 0.000 1.298 100 G CA 0.754 45.046 45.100 -1.347 0.000 0.878 100 G HN 1.140 nan 8.290 nan 0.000 0.542 101 V N 3.225 122.886 119.914 -0.422 0.000 2.588 101 V HA 0.528 4.651 4.120 0.005 0.000 0.304 101 V C -0.207 175.996 176.094 0.181 0.000 1.042 101 V CA -0.708 61.589 62.300 -0.005 0.000 0.877 101 V CB 1.715 33.531 31.823 -0.012 0.000 0.996 101 V HN 0.722 nan 8.190 nan 0.000 0.425 102 L N 5.055 126.454 121.223 0.294 0.000 2.376 102 L HA 0.801 5.143 4.340 0.005 0.000 0.275 102 L C 0.130 177.113 176.870 0.188 0.000 0.987 102 L CA 0.026 55.045 54.840 0.299 0.000 0.828 102 L CB 2.231 44.534 42.059 0.407 0.000 1.249 102 L HN 0.869 nan 8.230 nan 0.000 0.409 103 T N 1.930 116.565 114.554 0.135 0.000 2.925 103 T HA 0.929 5.282 4.350 0.005 0.000 0.285 103 T C -0.341 174.411 174.700 0.088 0.000 1.021 103 T CA -0.432 61.727 62.100 0.098 0.000 1.042 103 T CB 1.970 70.873 68.868 0.059 0.000 1.037 103 T HN 0.828 nan 8.240 nan 0.000 0.481 104 A N 1.483 124.353 122.820 0.083 0.000 2.549 104 A HA 0.760 5.083 4.320 0.005 0.000 0.297 104 A C -0.467 177.047 177.584 -0.116 0.000 1.061 104 A CA -0.905 51.142 52.037 0.017 0.000 0.690 104 A CB 1.765 20.855 19.000 0.150 0.000 1.287 104 A HN 0.876 nan 8.150 nan 0.000 0.402 105 T N 2.011 116.396 114.554 -0.281 0.000 2.928 105 T HA 0.584 4.937 4.350 0.005 0.000 0.296 105 T C -1.073 173.292 174.700 -0.559 0.000 1.000 105 T CA -0.406 61.482 62.100 -0.353 0.000 0.989 105 T CB 1.479 70.232 68.868 -0.191 0.000 1.005 105 T HN 0.650 nan 8.240 nan 0.000 0.442 106 Q N 2.241 121.559 119.800 -0.804 0.000 2.347 106 Q HA 0.311 4.654 4.340 0.005 0.000 0.271 106 Q C -1.836 173.872 176.000 -0.487 0.000 1.064 106 Q CA -0.550 54.751 55.803 -0.838 0.000 0.800 106 Q CB 2.513 30.217 28.738 -1.724 0.000 1.304 106 Q HN 0.741 nan 8.270 nan 0.000 0.438 107 D N 2.055 122.287 120.400 -0.279 0.000 2.278 107 D HA 0.407 5.050 4.640 0.005 0.000 0.245 107 D C -1.190 175.032 176.300 -0.130 0.000 1.052 107 D CA -0.123 53.774 54.000 -0.173 0.000 0.834 107 D CB 1.499 42.245 40.800 -0.090 0.000 1.194 107 D HN 0.375 nan 8.370 nan 0.000 0.481 108 T N 2.006 116.410 114.554 -0.249 0.000 2.792 108 T HA 0.461 4.814 4.350 0.005 0.000 0.280 108 T C -0.323 174.327 174.700 -0.083 0.000 0.990 108 T CA -0.609 61.380 62.100 -0.186 0.000 0.960 108 T CB 1.336 69.772 68.868 -0.720 0.000 0.939 108 T HN 0.445 nan 8.240 nan 0.000 0.439 109 S N 2.586 118.387 115.700 0.169 0.000 2.627 109 S HA 0.816 5.288 4.470 0.005 0.000 0.283 109 S C -1.461 173.325 174.600 0.310 0.000 1.127 109 S CA -1.017 57.318 58.200 0.226 0.000 0.863 109 S CB 1.603 64.878 63.200 0.125 0.000 1.121 109 S HN 0.483 nan 8.310 nan 0.000 0.479 110 L N 1.328 122.730 121.223 0.299 0.000 2.319 110 L HA 0.581 4.924 4.340 0.005 0.000 0.281 110 L C -1.039 175.889 176.870 0.096 0.000 1.005 110 L CA -0.024 54.896 54.840 0.134 0.000 0.828 110 L CB 1.095 43.186 42.059 0.054 0.000 1.227 110 L HN 0.854 nan 8.230 nan 0.000 0.415 111 Q N 4.328 124.164 119.800 0.059 0.000 2.292 111 Q HA 0.345 4.688 4.340 0.005 0.000 0.270 111 Q C -1.033 174.984 176.000 0.029 0.000 1.024 111 Q CA -0.781 55.053 55.803 0.051 0.000 0.768 111 Q CB 1.915 30.689 28.738 0.061 0.000 1.250 111 Q HN 0.643 nan 8.270 nan 0.000 0.447 112 D N 1.894 122.308 120.400 0.024 0.000 2.692 112 D HA -0.234 4.409 4.640 0.005 0.000 0.233 112 D C 0.858 177.161 176.300 0.004 0.000 1.172 112 D CA 1.761 55.769 54.000 0.013 0.000 0.636 112 D CB -1.004 39.803 40.800 0.012 0.000 1.028 112 D HN 1.156 nan 8.370 nan 0.000 0.419 113 G N -1.364 107.437 108.800 0.002 0.000 2.179 113 G HA2 -0.352 3.611 3.960 0.005 0.000 0.260 113 G HA3 -0.352 3.611 3.960 0.005 0.000 0.260 113 G C 0.492 175.391 174.900 -0.002 0.000 0.977 113 G CA 0.399 45.497 45.100 -0.003 0.000 0.641 113 G HN 0.766 nan 8.290 nan 0.000 0.533 114 C N 1.192 120.491 119.300 -0.002 0.000 2.411 114 C HA 0.768 5.231 4.460 0.005 0.000 0.330 114 C C 0.945 175.927 174.990 -0.013 0.000 1.224 114 C CA -1.183 57.838 59.018 0.004 0.000 1.770 114 C CB 0.241 27.978 27.740 -0.005 0.000 2.297 114 C HN 0.432 nan 8.230 nan 0.000 0.507 115 L N 6.386 127.593 121.223 -0.027 0.000 2.367 115 L HA 0.414 4.757 4.340 0.005 0.000 0.275 115 L C -0.081 176.717 176.870 -0.120 0.000 1.129 115 L CA 0.135 54.956 54.840 -0.033 0.000 0.839 115 L CB 0.361 42.433 42.059 0.021 0.000 1.133 115 L HN 0.475 nan 8.230 nan 0.000 0.453 116 I N 3.810 124.393 120.570 0.022 0.000 2.418 116 I HA 0.314 4.487 4.170 0.005 0.000 0.287 116 I C -0.680 175.598 176.117 0.268 0.000 1.008 116 I CA -0.563 60.767 61.300 0.050 0.000 1.104 116 I CB 1.360 39.440 38.000 0.132 0.000 1.264 116 I HN 0.317 nan 8.210 nan 0.000 0.438 117 Y N 3.918 124.283 120.300 0.108 0.000 2.364 117 Y HA 0.430 4.982 4.550 0.003 0.000 0.340 117 Y C 0.319 176.299 175.900 0.133 0.000 0.975 117 Y CA -1.782 56.381 58.100 0.104 0.000 1.089 117 Y CB 1.404 39.946 38.460 0.137 0.000 1.192 117 Y HN 0.490 nan 8.280 nan 0.000 0.454 118 N N 2.120 120.957 118.700 0.229 0.000 2.442 118 N HA 0.614 5.356 4.740 0.005 0.000 0.274 118 N C -1.961 173.542 175.510 -0.012 0.000 1.002 118 N CA -0.354 52.794 53.050 0.165 0.000 0.910 118 N CB 1.306 39.858 38.487 0.108 0.000 1.244 118 N HN 0.288 nan 8.380 nan 0.000 0.492 119 V N 3.250 123.149 119.914 -0.026 0.000 2.604 119 V HA 0.591 4.714 4.120 0.005 0.000 0.305 119 V C -0.358 175.651 176.094 -0.140 0.000 1.043 119 V CA -0.843 61.361 62.300 -0.160 0.000 0.888 119 V CB 1.839 33.565 31.823 -0.161 0.000 0.995 119 V HN 0.453 nan 8.190 nan 0.000 0.429 120 K N 4.558 124.852 120.400 -0.177 0.000 2.345 120 K HA 0.667 4.989 4.320 0.005 0.000 0.255 120 K C -1.402 175.129 176.600 -0.114 0.000 0.934 120 K CA -0.585 55.618 56.287 -0.140 0.000 0.801 120 K CB 2.799 35.227 32.500 -0.121 0.000 1.137 120 K HN 0.399 nan 8.250 nan 0.000 0.424 121 I N 1.916 122.434 120.570 -0.087 0.000 2.545 121 I HA 0.421 4.594 4.170 0.005 0.000 0.292 121 I C -0.290 175.837 176.117 0.017 0.000 1.040 121 I CA -0.718 60.581 61.300 -0.001 0.000 1.068 121 I CB 1.990 40.055 38.000 0.107 0.000 1.251 121 I HN 0.493 nan 8.210 nan 0.000 0.424 122 R N 2.971 123.503 120.500 0.054 0.000 2.500 122 R HA 0.641 4.984 4.340 0.005 0.000 0.299 122 R C -0.659 175.708 176.300 0.112 0.000 1.038 122 R CA -0.374 55.768 56.100 0.071 0.000 0.903 122 R CB 1.774 32.102 30.300 0.046 0.000 1.177 122 R HN 0.893 nan 8.270 nan 0.000 0.455 123 G N 2.432 111.311 108.800 0.131 0.000 2.416 123 G HA2 0.584 4.547 3.960 0.005 0.000 0.329 123 G HA3 0.584 4.547 3.960 0.005 0.000 0.329 123 G C -0.930 174.122 174.900 0.254 0.000 1.173 123 G CA -0.454 44.795 45.100 0.249 0.000 0.929 123 G HN 0.497 nan 8.290 nan 0.000 0.475 124 V N -0.546 119.527 119.914 0.264 0.000 3.114 124 V HA 0.694 4.817 4.120 0.005 0.000 0.308 124 V C 0.087 176.179 176.094 -0.004 0.000 1.168 124 V CA -1.188 61.196 62.300 0.140 0.000 1.015 124 V CB 1.854 33.715 31.823 0.063 0.000 1.050 124 V HN 0.763 nan 8.190 nan 0.000 0.433 125 N N -0.293 118.413 118.700 0.011 0.000 2.776 125 N HA -0.185 4.558 4.740 0.005 0.000 0.250 125 N C -0.715 174.678 175.510 -0.194 0.000 1.112 125 N CA 1.225 54.226 53.050 -0.082 0.000 0.733 125 N CB -1.654 36.762 38.487 -0.117 0.000 1.097 125 N HN 0.783 nan 8.380 nan 0.000 0.558 126 F N 1.341 121.269 119.950 -0.037 0.000 2.445 126 F HA 0.158 4.687 4.527 0.005 0.000 0.359 126 F C 1.607 177.387 175.800 -0.034 0.000 1.101 126 F CA -0.366 57.596 58.000 -0.064 0.000 1.177 126 F CB 0.533 39.462 39.000 -0.119 0.000 1.110 126 F HN -0.063 nan 8.300 nan 0.000 0.522 127 T N -0.294 114.307 114.554 0.079 0.000 2.930 127 T HA 0.042 4.395 4.350 0.005 0.000 0.306 127 T C 1.263 176.004 174.700 0.069 0.000 1.045 127 T CA -0.686 61.447 62.100 0.054 0.000 1.134 127 T CB 1.182 70.066 68.868 0.026 0.000 0.961 127 T HN 0.591 nan 8.240 nan 0.000 0.545 128 S N 2.282 118.014 115.700 0.054 0.000 2.399 128 S HA -0.096 4.377 4.470 0.005 0.000 0.231 128 S C 1.708 176.328 174.600 0.033 0.000 1.022 128 S CA 0.893 59.121 58.200 0.046 0.000 0.983 128 S CB -0.289 62.934 63.200 0.037 0.000 0.803 128 S HN 0.777 nan 8.310 nan 0.000 0.480 129 N N 0.996 119.712 118.700 0.027 0.000 2.270 129 N HA 0.161 4.904 4.740 0.005 0.000 0.198 129 N C 0.624 176.146 175.510 0.019 0.000 1.117 129 N CA 0.064 53.125 53.050 0.019 0.000 0.845 129 N CB 0.185 38.681 38.487 0.014 0.000 0.980 129 N HN 0.317 nan 8.380 nan 0.000 0.486 130 G N 1.529 110.346 108.800 0.029 0.000 2.599 130 G HA2 0.203 4.166 3.960 0.005 0.000 0.264 130 G HA3 0.203 4.166 3.960 0.005 0.000 0.264 130 G C -1.323 173.589 174.900 0.020 0.000 1.200 130 G CA -0.859 44.259 45.100 0.029 0.000 0.896 130 G HN -0.054 nan 8.290 nan 0.000 0.536 131 P HA -0.062 nan 4.420 nan 0.000 0.221 131 P C 1.912 179.200 177.300 -0.019 0.000 1.150 131 P CA 0.377 63.471 63.100 -0.010 0.000 0.800 131 P CB 0.180 31.869 31.700 -0.018 0.000 0.787 132 V N 0.267 120.174 119.914 -0.012 0.000 2.270 132 V HA -0.202 3.921 4.120 0.005 0.000 0.245 132 V C 2.615 178.701 176.094 -0.014 0.000 1.043 132 V CA 1.785 64.058 62.300 -0.046 0.000 1.014 132 V CB -1.078 30.682 31.823 -0.104 0.000 0.645 132 V HN 0.029 nan 8.190 nan 0.000 0.447 133 M N -0.679 118.933 119.600 0.020 0.000 2.394 133 M HA -0.040 4.443 4.480 0.005 0.000 0.264 133 M C 1.929 178.232 176.300 0.005 0.000 1.073 133 M CA 1.206 56.523 55.300 0.029 0.000 1.111 133 M CB -0.990 31.642 32.600 0.053 0.000 1.401 133 M HN 0.343 nan 8.290 nan 0.000 0.448 134 Q N 0.735 120.535 119.800 -0.001 0.000 2.403 134 Q HA 0.069 4.412 4.340 0.005 0.000 0.203 134 Q C 0.046 176.031 176.000 -0.025 0.000 0.932 134 Q CA 0.105 55.900 55.803 -0.012 0.000 0.945 134 Q CB 0.102 28.834 28.738 -0.009 0.000 1.045 134 Q HN 0.470 nan 8.270 nan 0.000 0.511 135 K N 0.843 121.226 120.400 -0.029 0.000 3.150 135 K HA -0.141 4.182 4.320 0.005 0.000 0.267 135 K C -0.170 176.405 176.600 -0.041 0.000 1.028 135 K CA 0.333 56.597 56.287 -0.039 0.000 0.753 135 K CB -0.543 31.927 32.500 -0.050 0.000 1.288 135 K HN -0.013 nan 8.250 nan 0.000 0.473 136 K N 0.684 121.059 120.400 -0.043 0.000 2.832 136 K HA 0.060 4.383 4.320 0.005 0.000 0.211 136 K C 0.400 176.958 176.600 -0.069 0.000 1.112 136 K CA 0.202 56.459 56.287 -0.049 0.000 1.108 136 K CB 0.822 33.299 32.500 -0.040 0.000 0.899 136 K HN 0.477 nan 8.250 nan 0.000 0.464 137 T N -2.595 111.911 114.554 -0.079 0.000 2.940 137 T HA 0.633 4.986 4.350 0.005 0.000 0.288 137 T C 0.497 175.129 174.700 -0.112 0.000 1.033 137 T CA -0.758 61.271 62.100 -0.119 0.000 1.033 137 T CB 1.452 70.228 68.868 -0.154 0.000 1.079 137 T HN 0.101 nan 8.240 nan 0.000 0.496 138 L N 1.291 122.428 121.223 -0.144 0.000 3.393 138 L HA 0.542 4.885 4.340 0.005 0.000 0.319 138 L C 0.921 177.727 176.870 -0.107 0.000 1.309 138 L CA -0.367 54.410 54.840 -0.105 0.000 0.962 138 L CB -0.002 42.002 42.059 -0.092 0.000 1.391 138 L HN 1.326 nan 8.230 nan 0.000 0.607 139 G N -0.634 108.063 108.800 -0.172 0.000 2.712 139 G HA2 -0.214 3.749 3.960 0.005 0.000 0.683 139 G HA3 -0.214 3.749 3.960 0.005 0.000 0.683 139 G C -1.276 173.488 174.900 -0.227 0.000 1.320 139 G CA -0.865 44.150 45.100 -0.142 0.000 0.847 139 G HN 0.116 nan 8.290 nan 0.000 0.553 140 W N 0.829 122.190 121.300 0.101 0.000 2.417 140 W HA 0.591 5.252 4.660 0.003 0.000 0.317 140 W C 0.795 177.371 176.519 0.095 0.000 1.121 140 W CA -0.644 56.765 57.345 0.106 0.000 1.208 140 W CB 1.020 30.535 29.460 0.091 0.000 1.253 140 W HN 0.508 nan 8.180 nan 0.000 0.533 141 E N 1.483 121.893 120.200 0.350 0.000 2.418 141 E HA 0.231 4.584 4.350 0.005 0.000 0.261 141 E C 0.300 177.024 176.600 0.205 0.000 1.070 141 E CA -0.038 56.503 56.400 0.235 0.000 0.931 141 E CB 0.581 30.386 29.700 0.175 0.000 0.954 141 E HN 0.513 nan 8.360 nan 0.000 0.439 142 A N 1.252 124.150 122.820 0.129 0.000 2.466 142 A HA 0.485 4.808 4.320 0.005 0.000 0.238 142 A C 0.563 178.184 177.584 0.061 0.000 1.074 142 A CA 0.687 52.775 52.037 0.085 0.000 0.774 142 A CB 0.328 19.363 19.000 0.059 0.000 1.015 142 A HN 0.549 nan 8.150 nan 0.000 0.498 143 G N -0.946 107.870 108.800 0.028 0.000 2.682 143 G HA2 0.594 4.556 3.960 0.005 0.000 0.290 143 G HA3 0.594 4.556 3.960 0.005 0.000 0.290 143 G C -1.078 173.818 174.900 -0.007 0.000 1.425 143 G CA -0.318 44.788 45.100 0.010 0.000 0.807 143 G HN 0.798 nan 8.290 nan 0.000 0.482 144 T N 0.517 115.071 114.554 -0.000 0.000 2.841 144 T HA 0.509 4.862 4.350 0.005 0.000 0.285 144 T C -0.698 174.016 174.700 0.022 0.000 0.991 144 T CA -0.433 61.678 62.100 0.018 0.000 0.966 144 T CB 1.896 70.784 68.868 0.034 0.000 0.962 144 T HN 0.554 nan 8.240 nan 0.000 0.438 145 E N 3.401 123.608 120.200 0.012 0.000 2.191 145 E HA 0.516 4.868 4.350 0.005 0.000 0.278 145 E C -0.868 175.741 176.600 0.015 0.000 0.972 145 E CA -0.708 55.692 56.400 0.001 0.000 0.804 145 E CB 1.270 30.945 29.700 -0.042 0.000 1.110 145 E HN 0.553 nan 8.360 nan 0.000 0.394 146 M N 5.306 124.922 119.600 0.026 0.000 2.180 146 M HA 0.316 4.799 4.480 0.005 0.000 0.350 146 M C -1.853 174.393 176.300 -0.089 0.000 1.125 146 M CA -0.702 54.563 55.300 -0.058 0.000 1.031 146 M CB 0.528 33.167 32.600 0.065 0.000 1.623 146 M HN 0.453 nan 8.290 nan 0.000 0.451 147 L N 6.406 127.428 121.223 -0.334 0.000 2.342 147 L HA 0.696 5.039 4.340 0.005 0.000 0.271 147 L C -1.144 175.631 176.870 -0.159 0.000 1.008 147 L CA -0.455 54.187 54.840 -0.329 0.000 0.818 147 L CB 1.828 43.490 42.059 -0.662 0.000 1.296 147 L HN 0.685 nan 8.230 nan 0.000 0.427 148 Y N 0.409 120.603 120.300 -0.178 0.000 2.592 148 Y HA 0.766 5.319 4.550 0.004 0.000 0.334 148 Y C -3.070 172.773 175.900 -0.095 0.000 1.136 148 Y CA -3.222 54.813 58.100 -0.108 0.000 1.042 148 Y CB 0.716 39.120 38.460 -0.093 0.000 1.325 148 Y HN 0.311 nan 8.280 nan 0.000 0.457 149 P HA 0.485 nan 4.420 nan 0.000 0.271 149 P C -0.989 176.298 177.300 -0.023 0.000 1.216 149 P CA 0.219 63.278 63.100 -0.069 0.000 0.771 149 P CB 1.112 32.814 31.700 0.003 0.000 0.864 150 A N 2.028 124.782 122.820 -0.110 0.000 2.512 150 A HA 0.504 4.827 4.320 0.005 0.000 0.294 150 A C -0.476 177.068 177.584 -0.066 0.000 1.054 150 A CA -0.464 51.543 52.037 -0.049 0.000 0.756 150 A CB 0.155 19.122 19.000 -0.055 0.000 1.293 150 A HN 0.539 nan 8.150 nan 0.000 0.395 151 D N 1.411 121.797 120.400 -0.024 0.000 2.870 151 D HA -0.093 4.549 4.640 0.005 0.000 0.228 151 D C 1.201 177.496 176.300 -0.008 0.000 1.147 151 D CA 2.736 56.726 54.000 -0.017 0.000 0.757 151 D CB -0.949 39.836 40.800 -0.025 0.000 1.091 151 D HN 2.301 nan 8.370 nan 0.000 0.429 152 G N -1.982 106.816 108.800 -0.003 0.000 2.189 152 G HA2 -0.158 3.805 3.960 0.005 0.000 0.267 152 G HA3 -0.158 3.805 3.960 0.005 0.000 0.267 152 G C 0.692 175.626 174.900 0.056 0.000 0.975 152 G CA 0.534 45.649 45.100 0.024 0.000 0.644 152 G HN 0.978 nan 8.290 nan 0.000 0.537 153 G N -1.382 107.402 108.800 -0.027 0.000 3.257 153 G HA2 0.779 4.742 3.960 0.005 0.000 0.205 153 G HA3 0.779 4.742 3.960 0.005 0.000 0.205 153 G C -0.708 173.926 174.900 -0.443 0.000 1.234 153 G CA -0.807 44.213 45.100 -0.133 0.000 0.918 153 G HN 0.657 nan 8.290 nan 0.000 0.602 154 L N -0.316 120.512 121.223 -0.660 0.000 2.333 154 L HA 0.613 4.955 4.340 0.005 0.000 0.263 154 L C -0.548 176.076 176.870 -0.410 0.000 1.014 154 L CA -0.694 53.804 54.840 -0.571 0.000 0.820 154 L CB 2.602 44.233 42.059 -0.713 0.000 1.352 154 L HN 0.512 nan 8.230 nan 0.000 0.421 155 E N -0.309 119.514 120.200 -0.629 0.000 2.299 155 E HA 0.710 5.063 4.350 0.005 0.000 0.265 155 E C -0.830 175.416 176.600 -0.590 0.000 0.911 155 E CA -0.758 55.231 56.400 -0.685 0.000 0.789 155 E CB 2.724 31.972 29.700 -0.753 0.000 1.246 155 E HN 0.718 nan 8.360 nan 0.000 0.427 156 G N 0.945 109.579 108.800 -0.278 0.000 2.612 156 G HA2 0.627 4.589 3.960 0.005 0.000 0.298 156 G HA3 0.627 4.589 3.960 0.005 0.000 0.298 156 G C -1.158 173.766 174.900 0.039 0.000 1.336 156 G CA -0.565 44.533 45.100 -0.003 0.000 0.953 156 G HN 0.149 nan 8.290 nan 0.000 0.482 157 R N -0.015 120.541 120.500 0.093 0.000 2.604 157 R HA 0.757 5.100 4.340 0.005 0.000 0.281 157 R C -0.820 175.499 176.300 0.031 0.000 1.020 157 R CA -0.741 55.398 56.100 0.065 0.000 0.899 157 R CB 1.745 32.106 30.300 0.101 0.000 1.205 157 R HN 0.963 nan 8.270 nan 0.000 0.450 158 S N 0.113 115.811 115.700 -0.004 0.000 2.579 158 S HA 0.564 5.037 4.470 0.005 0.000 0.272 158 S C -1.384 173.199 174.600 -0.028 0.000 1.141 158 S CA -0.971 57.219 58.200 -0.016 0.000 0.843 158 S CB 2.482 65.655 63.200 -0.045 0.000 1.122 158 S HN 0.358 nan 8.310 nan 0.000 0.468 159 D N 1.136 121.526 120.400 -0.016 0.000 2.425 159 D HA 0.601 5.243 4.640 0.005 0.000 0.240 159 D C -1.307 174.998 176.300 0.008 0.000 1.080 159 D CA -0.050 53.944 54.000 -0.011 0.000 0.836 159 D CB 1.224 42.024 40.800 -0.001 0.000 1.125 159 D HN 0.433 nan 8.370 nan 0.000 0.525 160 D N 0.750 121.167 120.400 0.028 0.000 2.340 160 D HA 0.625 5.268 4.640 0.005 0.000 0.240 160 D C -0.671 175.799 176.300 0.283 0.000 1.001 160 D CA -0.678 53.391 54.000 0.115 0.000 0.888 160 D CB 2.079 42.873 40.800 -0.009 0.000 1.310 160 D HN 0.278 nan 8.370 nan 0.000 0.474 161 A N 1.681 124.707 122.820 0.344 0.000 2.273 161 A HA 0.443 4.766 4.320 0.005 0.000 0.315 161 A C -0.845 176.961 177.584 0.371 0.000 1.256 161 A CA -0.612 51.604 52.037 0.298 0.000 0.851 161 A CB 0.535 19.577 19.000 0.070 0.000 1.172 161 A HN 0.368 nan 8.150 nan 0.000 0.508 162 L N 2.805 124.120 121.223 0.153 0.000 2.265 162 L HA 0.375 4.718 4.340 0.005 0.000 0.288 162 L C 0.176 176.981 176.870 -0.110 0.000 1.058 162 L CA -0.027 54.622 54.840 -0.319 0.000 0.809 162 L CB 0.522 42.240 42.059 -0.568 0.000 1.179 162 L HN 0.645 nan 8.230 nan 0.000 0.429 163 K N 5.734 126.037 120.400 -0.162 0.000 2.326 163 K HA 0.402 4.725 4.320 0.005 0.000 0.275 163 K C -0.916 175.538 176.600 -0.242 0.000 1.018 163 K CA -0.084 56.048 56.287 -0.257 0.000 0.962 163 K CB 0.620 33.016 32.500 -0.174 0.000 0.953 163 K HN 0.562 nan 8.250 nan 0.000 0.475 164 L N 2.023 123.089 121.223 -0.261 0.000 2.333 164 L HA 0.348 4.691 4.340 0.005 0.000 0.269 164 L C -0.147 176.642 176.870 -0.135 0.000 1.010 164 L CA -1.486 53.257 54.840 -0.162 0.000 0.818 164 L CB 1.793 43.779 42.059 -0.122 0.000 1.306 164 L HN 0.287 nan 8.230 nan 0.000 0.430 165 V N 2.076 121.933 119.914 -0.095 0.000 2.644 165 V HA 0.123 4.245 4.120 0.005 0.000 0.305 165 V C 1.200 177.254 176.094 -0.066 0.000 1.053 165 V CA 1.892 64.149 62.300 -0.072 0.000 1.186 165 V CB 0.301 32.091 31.823 -0.054 0.000 0.895 165 V HN 1.140 nan 8.190 nan 0.000 0.490 166 G N 3.337 112.101 108.800 -0.059 0.000 2.213 166 G HA2 0.029 3.992 3.960 0.005 0.000 0.236 166 G HA3 0.029 3.992 3.960 0.005 0.000 0.236 166 G C 1.100 175.966 174.900 -0.057 0.000 0.991 166 G CA 0.352 45.423 45.100 -0.049 0.000 0.629 166 G HN 2.225 nan 8.290 nan 0.000 0.517 167 G N -0.998 107.746 108.800 -0.093 0.000 2.195 167 G HA2 0.244 4.207 3.960 0.005 0.000 0.224 167 G HA3 0.244 4.207 3.960 0.005 0.000 0.224 167 G C 1.526 176.327 174.900 -0.164 0.000 0.990 167 G CA 0.980 46.013 45.100 -0.112 0.000 0.639 167 G HN 2.067 nan 8.290 nan 0.000 0.514 168 G N -0.793 107.921 108.800 -0.143 0.000 2.588 168 G HA2 0.567 4.529 3.960 0.005 0.000 0.278 168 G HA3 0.567 4.529 3.960 0.005 0.000 0.278 168 G C -0.480 174.225 174.900 -0.326 0.000 1.307 168 G CA -0.103 44.931 45.100 -0.111 0.000 1.016 168 G HN 0.576 nan 8.290 nan 0.000 0.503 169 H N -2.067 117.009 119.070 0.010 0.000 2.768 169 H HA 0.511 5.069 4.556 0.004 0.000 0.371 169 H C -0.947 174.401 175.328 0.033 0.000 1.151 169 H CA -0.665 55.391 56.048 0.014 0.000 1.165 169 H CB 2.208 31.987 29.762 0.030 0.000 1.722 169 H HN 0.427 nan 8.280 nan 0.000 0.543 170 L N 3.289 124.609 121.223 0.162 0.000 2.313 170 L HA 0.447 4.789 4.340 0.005 0.000 0.283 170 L C -1.327 175.673 176.870 0.217 0.000 1.013 170 L CA -0.536 54.408 54.840 0.172 0.000 0.816 170 L CB 0.593 42.753 42.059 0.169 0.000 1.236 170 L HN 0.498 nan 8.230 nan 0.000 0.419 171 I N 4.319 125.000 120.570 0.184 0.000 2.428 171 I HA 0.440 4.613 4.170 0.005 0.000 0.296 171 I C 0.116 176.294 176.117 0.101 0.000 0.985 171 I CA -0.439 60.949 61.300 0.148 0.000 1.260 171 I CB 1.060 39.113 38.000 0.088 0.000 1.389 171 I HN 0.826 nan 8.210 nan 0.000 0.484 172 C N 3.871 123.183 119.300 0.020 0.000 2.889 172 C HA 0.619 5.082 4.460 0.005 0.000 0.307 172 C C -0.319 174.600 174.990 -0.118 0.000 1.251 172 C CA -0.926 57.980 59.018 -0.187 0.000 1.593 172 C CB 1.903 29.227 27.740 -0.693 0.000 2.104 172 C HN 0.885 nan 8.230 nan 0.000 0.476 173 N N 1.101 119.725 118.700 -0.127 0.000 2.400 173 N HA 0.635 5.378 4.740 0.005 0.000 0.288 173 N C -1.825 173.629 175.510 -0.094 0.000 1.024 173 N CA -0.259 52.743 53.050 -0.080 0.000 0.894 173 N CB 1.275 39.735 38.487 -0.045 0.000 1.173 173 N HN 0.696 nan 8.380 nan 0.000 0.487 174 L N 2.947 124.122 121.223 -0.079 0.000 2.322 174 L HA 0.462 4.804 4.340 0.005 0.000 0.281 174 L C -0.035 176.809 176.870 -0.043 0.000 1.014 174 L CA -0.327 54.469 54.840 -0.073 0.000 0.815 174 L CB 1.557 43.554 42.059 -0.104 0.000 1.247 174 L HN 0.406 nan 8.230 nan 0.000 0.421 175 K N 2.391 122.770 120.400 -0.036 0.000 2.450 175 K HA 0.664 4.987 4.320 0.005 0.000 0.257 175 K C -0.963 175.591 176.600 -0.077 0.000 0.953 175 K CA -0.416 55.848 56.287 -0.038 0.000 0.844 175 K CB 1.843 34.330 32.500 -0.021 0.000 1.103 175 K HN 0.526 nan 8.250 nan 0.000 0.429 176 S N 0.996 116.600 115.700 -0.160 0.000 2.568 176 S HA 0.526 4.998 4.470 0.005 0.000 0.302 176 S C -0.552 173.697 174.600 -0.586 0.000 1.082 176 S CA -0.704 57.295 58.200 -0.334 0.000 1.009 176 S CB 1.954 64.904 63.200 -0.416 0.000 1.069 176 S HN 0.429 nan 8.310 nan 0.000 0.500 177 T N 2.674 116.860 114.554 -0.614 0.000 2.841 177 T HA 0.516 4.869 4.350 0.005 0.000 0.285 177 T C -1.642 172.732 174.700 -0.543 0.000 0.991 177 T CA -0.355 61.425 62.100 -0.534 0.000 0.966 177 T CB 0.399 69.131 68.868 -0.227 0.000 0.962 177 T HN 0.436 nan 8.240 nan 0.000 0.438 178 Y N 2.026 122.270 120.300 -0.093 0.000 2.341 178 Y HA 0.647 5.201 4.550 0.006 0.000 0.338 178 Y C 0.591 176.524 175.900 0.054 0.000 0.965 178 Y CA -1.225 56.871 58.100 -0.006 0.000 1.108 178 Y CB 1.315 39.654 38.460 -0.203 0.000 1.180 178 Y HN 0.344 nan 8.280 nan 0.000 0.458 179 R N 1.170 121.899 120.500 0.381 0.000 2.561 179 R HA 0.565 4.908 4.340 0.005 0.000 0.297 179 R C -0.673 175.822 176.300 0.325 0.000 0.969 179 R CA -0.844 55.450 56.100 0.324 0.000 0.879 179 R CB 2.248 32.643 30.300 0.158 0.000 1.178 179 R HN 0.615 nan 8.270 nan 0.000 0.445 180 S N 1.104 116.919 115.700 0.192 0.000 2.562 180 S HA 0.178 4.651 4.470 0.005 0.000 0.275 180 S C 0.505 175.079 174.600 -0.043 0.000 1.281 180 S CA -0.522 57.614 58.200 -0.107 0.000 1.045 180 S CB 0.828 63.723 63.200 -0.507 0.000 0.962 180 S HN 0.598 nan 8.310 nan 0.000 0.503 181 K N 1.833 122.196 120.400 -0.061 0.000 2.404 181 K HA 0.159 4.482 4.320 0.005 0.000 0.194 181 K C 0.417 176.977 176.600 -0.067 0.000 1.023 181 K CA 0.092 56.350 56.287 -0.048 0.000 1.094 181 K CB 0.225 32.701 32.500 -0.040 0.000 0.841 181 K HN 0.395 nan 8.250 nan 0.000 0.523 182 K N 2.318 122.652 120.400 -0.111 0.000 2.205 182 K HA 0.183 4.506 4.320 0.005 0.000 0.279 182 K C -2.609 173.940 176.600 -0.086 0.000 1.027 182 K CA -2.225 54.002 56.287 -0.101 0.000 0.932 182 K CB 0.819 33.234 32.500 -0.142 0.000 1.032 182 K HN -0.258 nan 8.250 nan 0.000 0.466 183 P HA -0.100 nan 4.420 nan 0.000 0.261 183 P C -0.193 177.079 177.300 -0.046 0.000 1.173 183 P CA 0.309 63.385 63.100 -0.040 0.000 0.760 183 P CB 0.691 32.374 31.700 -0.028 0.000 0.783 184 A N 4.966 127.767 122.820 -0.031 0.000 2.084 184 A HA -0.243 4.080 4.320 0.005 0.000 0.221 184 A C 1.645 179.217 177.584 -0.020 0.000 1.161 184 A CA 1.505 53.529 52.037 -0.021 0.000 0.653 184 A CB -0.765 18.237 19.000 0.002 0.000 0.802 184 A HN 0.574 nan 8.150 nan 0.000 0.457 185 K N -0.328 120.061 120.400 -0.019 0.000 2.365 185 K HA -0.063 4.260 4.320 0.005 0.000 0.199 185 K C 0.820 177.407 176.600 -0.022 0.000 1.045 185 K CA 1.381 57.659 56.287 -0.015 0.000 0.962 185 K CB -0.233 32.261 32.500 -0.012 0.000 0.759 185 K HN 0.672 nan 8.250 nan 0.000 0.469 186 N N 0.585 119.265 118.700 -0.034 0.000 2.280 186 N HA 0.044 4.786 4.740 0.005 0.000 0.192 186 N C -0.452 175.025 175.510 -0.056 0.000 1.109 186 N CA -0.194 52.833 53.050 -0.039 0.000 0.855 186 N CB 0.337 38.799 38.487 -0.041 0.000 0.974 186 N HN 0.002 nan 8.380 nan 0.000 0.482 187 L N 0.529 121.713 121.223 -0.064 0.000 2.329 187 L HA 0.386 4.729 4.340 0.005 0.000 0.279 187 L C -0.776 176.068 176.870 -0.044 0.000 1.014 187 L CA -0.629 54.157 54.840 -0.090 0.000 0.814 187 L CB 1.452 43.422 42.059 -0.148 0.000 1.257 187 L HN -0.223 nan 8.230 nan 0.000 0.424 188 K N 4.429 124.804 120.400 -0.041 0.000 2.281 188 K HA 0.430 4.752 4.320 0.005 0.000 0.272 188 K C -1.430 175.180 176.600 0.017 0.000 1.048 188 K CA -0.590 55.692 56.287 -0.009 0.000 0.898 188 K CB 1.140 33.633 32.500 -0.010 0.000 1.128 188 K HN 0.586 nan 8.250 nan 0.000 0.460 189 V N 7.019 126.964 119.914 0.051 0.000 2.498 189 V HA 0.212 4.335 4.120 0.005 0.000 0.279 189 V C -1.531 174.594 176.094 0.051 0.000 1.048 189 V CA -1.363 60.989 62.300 0.086 0.000 0.967 189 V CB 0.913 32.786 31.823 0.083 0.000 0.988 189 V HN 0.780 nan 8.190 nan 0.000 0.473 190 P HA 0.285 nan 4.420 nan 0.000 0.275 190 P C 0.187 177.560 177.300 0.122 0.000 1.266 190 P CA -0.092 63.053 63.100 0.075 0.000 0.793 190 P CB 0.829 32.548 31.700 0.031 0.000 1.074 191 G N -0.684 108.221 108.800 0.175 0.000 2.509 191 G HA2 0.351 4.314 3.960 0.005 0.000 0.269 191 G HA3 0.351 4.314 3.960 0.005 0.000 0.269 191 G C -0.452 174.610 174.900 0.269 0.000 1.416 191 G CA -0.684 44.521 45.100 0.175 0.000 1.052 191 G HN 0.369 nan 8.290 nan 0.000 0.542 192 V N 0.736 120.770 119.914 0.199 0.000 2.599 192 V HA 0.346 4.469 4.120 0.005 0.000 0.300 192 V C -0.034 176.170 176.094 0.183 0.000 1.034 192 V CA 0.689 63.062 62.300 0.123 0.000 1.115 192 V CB -1.018 30.827 31.823 0.037 0.000 0.934 192 V HN 0.699 nan 8.190 nan 0.000 0.485 193 Y N 3.578 123.710 120.300 -0.280 0.000 2.840 193 Y HA 0.805 5.357 4.550 0.004 0.000 0.324 193 Y C -1.763 173.683 175.900 -0.757 0.000 1.378 193 Y CA -1.847 56.015 58.100 -0.398 0.000 1.077 193 Y CB 1.579 39.945 38.460 -0.157 0.000 1.361 193 Y HN 0.381 nan 8.280 nan 0.000 0.459 194 Y N 0.086 120.432 120.300 0.075 0.000 2.477 194 Y HA 0.671 5.223 4.550 0.004 0.000 0.347 194 Y C -1.080 174.804 175.900 -0.027 0.000 0.981 194 Y CA -1.417 56.659 58.100 -0.040 0.000 1.033 194 Y CB 2.432 40.907 38.460 0.024 0.000 1.245 194 Y HN 0.510 nan 8.280 nan 0.000 0.455 195 V N 3.373 123.304 119.914 0.029 0.000 2.444 195 V HA 0.318 4.440 4.120 0.005 0.000 0.294 195 V C -0.933 175.158 176.094 -0.005 0.000 1.022 195 V CA -0.933 61.360 62.300 -0.011 0.000 0.850 195 V CB 1.466 33.236 31.823 -0.088 0.000 0.992 195 V HN 0.690 nan 8.190 nan 0.000 0.426 196 D N 4.824 125.224 120.400 -0.000 0.000 2.225 196 D HA 0.548 5.190 4.640 0.005 0.000 0.248 196 D C -0.056 176.225 176.300 -0.032 0.000 1.096 196 D CA -0.252 53.743 54.000 -0.007 0.000 0.863 196 D CB 1.744 42.547 40.800 0.007 0.000 1.156 196 D HN 0.403 nan 8.370 nan 0.000 0.450 197 R N 1.222 121.700 120.500 -0.037 0.000 2.744 197 R HA 0.526 4.869 4.340 0.005 0.000 0.279 197 R C -0.209 176.085 176.300 -0.009 0.000 0.977 197 R CA -0.883 55.188 56.100 -0.049 0.000 0.906 197 R CB 2.861 33.099 30.300 -0.103 0.000 1.197 197 R HN 0.204 nan 8.270 nan 0.000 0.463 198 R N 3.486 123.992 120.500 0.011 0.000 2.468 198 R HA 0.313 4.655 4.340 0.005 0.000 0.302 198 R C -1.473 174.868 176.300 0.069 0.000 1.041 198 R CA -0.472 55.660 56.100 0.054 0.000 0.899 198 R CB 0.951 31.291 30.300 0.067 0.000 1.167 198 R HN 0.569 nan 8.270 nan 0.000 0.483 199 L N 4.227 125.499 121.223 0.083 0.000 2.272 199 L HA 0.459 4.802 4.340 0.005 0.000 0.289 199 L C -0.857 176.111 176.870 0.163 0.000 1.032 199 L CA -0.252 54.648 54.840 0.100 0.000 0.810 199 L CB 1.154 43.256 42.059 0.072 0.000 1.205 199 L HN 0.671 nan 8.230 nan 0.000 0.422 200 E N 4.583 124.875 120.200 0.154 0.000 2.222 200 E HA 0.341 4.694 4.350 0.005 0.000 0.267 200 E C -1.111 175.561 176.600 0.119 0.000 0.884 200 E CA -0.900 55.581 56.400 0.136 0.000 0.764 200 E CB 2.342 32.106 29.700 0.107 0.000 1.169 200 E HN 0.461 nan 8.360 nan 0.000 0.413 201 R N 3.736 124.294 120.500 0.097 0.000 2.267 201 R HA 0.131 4.474 4.340 0.005 0.000 0.319 201 R C 0.542 176.852 176.300 0.018 0.000 1.067 201 R CA -0.139 55.991 56.100 0.050 0.000 0.936 201 R CB 0.349 30.669 30.300 0.033 0.000 1.006 201 R HN 0.557 nan 8.270 nan 0.000 0.452 202 I N 2.954 123.525 120.570 0.003 0.000 2.628 202 I HA 0.070 4.242 4.170 0.005 0.000 0.255 202 I C 0.305 176.401 176.117 -0.035 0.000 1.119 202 I CA 1.162 62.453 61.300 -0.015 0.000 1.448 202 I CB -0.448 37.546 38.000 -0.009 0.000 1.133 202 I HN 0.580 nan 8.210 nan 0.000 0.438 203 K N 1.038 121.408 120.400 -0.050 0.000 2.532 203 K HA 0.502 4.825 4.320 0.005 0.000 0.265 203 K C -0.881 175.665 176.600 -0.089 0.000 0.948 203 K CA -0.628 55.621 56.287 -0.063 0.000 0.842 203 K CB 3.122 35.586 32.500 -0.061 0.000 1.392 203 K HN 0.068 nan 8.250 nan 0.000 0.436 204 E N 0.180 120.329 120.200 -0.085 0.000 2.413 204 E HA 0.805 5.158 4.350 0.005 0.000 0.277 204 E C -1.655 174.910 176.600 -0.058 0.000 0.958 204 E CA -1.313 55.027 56.400 -0.101 0.000 0.779 204 E CB 2.195 31.812 29.700 -0.138 0.000 1.278 204 E HN 0.582 nan 8.360 nan 0.000 0.456 205 A N 1.562 124.371 122.820 -0.018 0.000 2.606 205 A HA 0.584 4.906 4.320 0.005 0.000 0.293 205 A C -1.203 176.420 177.584 0.066 0.000 1.082 205 A CA -0.524 51.523 52.037 0.015 0.000 0.685 205 A CB 1.004 20.001 19.000 -0.005 0.000 1.284 205 A HN 0.748 nan 8.150 nan 0.000 0.408 206 D N 1.168 121.595 120.400 0.045 0.000 2.746 206 D HA -0.134 4.509 4.640 0.005 0.000 0.241 206 D C -0.345 175.955 176.300 -0.001 0.000 1.140 206 D CA 1.675 55.705 54.000 0.050 0.000 0.707 206 D CB -1.207 39.679 40.800 0.142 0.000 1.034 206 D HN 0.861 nan 8.370 nan 0.000 0.423 207 K N -0.102 120.280 120.400 -0.030 0.000 3.148 207 K HA -0.274 4.049 4.320 0.005 0.000 0.267 207 K C 0.293 176.840 176.600 -0.089 0.000 0.996 207 K CA 1.112 57.364 56.287 -0.059 0.000 0.737 207 K CB -1.264 31.201 32.500 -0.058 0.000 1.308 207 K HN 0.632 nan 8.250 nan 0.000 0.470 208 E N -2.933 117.203 120.200 -0.107 0.000 2.971 208 E HA -0.280 4.073 4.350 0.005 0.000 0.278 208 E C 0.865 177.339 176.600 -0.209 0.000 1.009 208 E CA 1.285 57.569 56.400 -0.194 0.000 0.862 208 E CB -1.691 27.913 29.700 -0.159 0.000 1.436 208 E HN 0.785 nan 8.360 nan 0.000 0.434 209 T N -2.808 111.652 114.554 -0.156 0.000 3.067 209 T HA -0.015 4.338 4.350 0.005 0.000 0.261 209 T C 0.385 174.803 174.700 -0.469 0.000 1.110 209 T CA 0.696 62.647 62.100 -0.248 0.000 1.113 209 T CB -0.064 68.663 68.868 -0.234 0.000 0.917 209 T HN 0.229 nan 8.240 nan 0.000 0.499 210 Y N 0.425 120.633 120.300 -0.154 0.000 2.361 210 Y HA 0.653 5.206 4.550 0.004 0.000 0.337 210 Y C -0.700 175.028 175.900 -0.286 0.000 0.965 210 Y CA -1.351 56.645 58.100 -0.173 0.000 1.091 210 Y CB 2.252 40.642 38.460 -0.115 0.000 1.182 210 Y HN -0.146 nan 8.280 nan 0.000 0.450 211 V N 2.864 122.641 119.914 -0.229 0.000 2.733 211 V HA 0.322 4.445 4.120 0.005 0.000 0.306 211 V C -0.861 175.098 176.094 -0.226 0.000 1.084 211 V CA -1.122 60.955 62.300 -0.372 0.000 0.905 211 V CB 2.062 33.337 31.823 -0.914 0.000 1.010 211 V HN 0.752 nan 8.190 nan 0.000 0.424 212 E N 3.652 123.765 120.200 -0.146 0.000 2.151 212 E HA 0.545 4.897 4.350 0.005 0.000 0.275 212 E C -0.982 175.584 176.600 -0.058 0.000 0.936 212 E CA -0.503 55.844 56.400 -0.088 0.000 0.777 212 E CB 1.404 31.072 29.700 -0.052 0.000 1.108 212 E HN 0.698 nan 8.360 nan 0.000 0.401 213 Q N 2.546 122.325 119.800 -0.035 0.000 2.365 213 Q HA 0.284 4.627 4.340 0.005 0.000 0.269 213 Q C -1.077 174.957 176.000 0.055 0.000 1.061 213 Q CA -0.879 54.939 55.803 0.025 0.000 0.816 213 Q CB 2.176 30.935 28.738 0.036 0.000 1.325 213 Q HN 0.539 nan 8.270 nan 0.000 0.446 214 H N 1.541 120.604 119.070 -0.011 0.000 2.572 214 H HA 0.424 4.983 4.556 0.006 0.000 0.359 214 H C -1.520 173.800 175.328 -0.012 0.000 1.134 214 H CA -0.314 55.718 56.048 -0.025 0.000 1.187 214 H CB 2.014 31.763 29.762 -0.023 0.000 1.597 214 H HN 0.750 nan 8.280 nan 0.000 0.524 215 E N 3.718 123.629 120.200 -0.481 0.000 2.293 215 E HA 0.383 4.735 4.350 0.005 0.000 0.270 215 E C -1.693 174.717 176.600 -0.316 0.000 0.879 215 E CA -0.857 55.395 56.400 -0.246 0.000 0.756 215 E CB 2.831 32.428 29.700 -0.172 0.000 1.208 215 E HN 0.301 nan 8.360 nan 0.000 0.428 216 V N 2.699 122.573 119.914 -0.067 0.000 2.555 216 V HA 0.903 5.026 4.120 0.005 0.000 0.302 216 V C -1.373 174.704 176.094 -0.029 0.000 1.038 216 V CA -0.149 62.143 62.300 -0.014 0.000 0.887 216 V CB 1.318 33.195 31.823 0.091 0.000 0.991 216 V HN 0.752 nan 8.190 nan 0.000 0.434 217 A N 5.805 128.604 122.820 -0.035 0.000 2.408 217 A HA 0.824 5.146 4.320 0.005 0.000 0.295 217 A C -1.561 175.995 177.584 -0.046 0.000 1.040 217 A CA -0.456 51.545 52.037 -0.060 0.000 0.707 217 A CB 1.951 20.886 19.000 -0.108 0.000 1.235 217 A HN 1.068 nan 8.150 nan 0.000 0.418 218 V N 1.663 121.547 119.914 -0.049 0.000 2.577 218 V HA 0.714 4.837 4.120 0.005 0.000 0.303 218 V C 0.416 176.468 176.094 -0.071 0.000 1.042 218 V CA -0.365 61.904 62.300 -0.050 0.000 0.872 218 V CB 1.643 33.458 31.823 -0.013 0.000 0.998 218 V HN 1.371 nan 8.190 nan 0.000 0.423 219 A N 5.808 128.537 122.820 -0.151 0.000 2.309 219 A HA 0.927 5.250 4.320 0.005 0.000 0.298 219 A C 0.076 177.611 177.584 -0.082 0.000 1.165 219 A CA -0.482 51.478 52.037 -0.128 0.000 0.821 219 A CB 0.597 19.330 19.000 -0.445 0.000 1.102 219 A HN 1.015 nan 8.150 nan 0.000 0.500 220 R N 1.077 121.598 120.500 0.036 0.000 2.739 220 R HA 0.625 4.968 4.340 0.005 0.000 0.271 220 R C -1.655 174.724 176.300 0.132 0.000 1.010 220 R CA -0.801 55.310 56.100 0.019 0.000 0.897 220 R CB 0.637 30.987 30.300 0.083 0.000 1.236 220 R HN 0.473 nan 8.270 nan 0.000 0.466 221 Y N 0.141 120.582 120.300 0.235 0.000 2.289 221 Y HA 0.269 4.823 4.550 0.006 0.000 0.332 221 Y C 0.852 176.897 175.900 0.243 0.000 1.324 221 Y CA -1.196 57.086 58.100 0.302 0.000 1.478 221 Y CB 0.621 39.189 38.460 0.180 0.000 1.378 221 Y HN 0.637 nan 8.280 nan 0.000 0.558 222 C N 2.711 122.255 119.300 0.407 0.000 2.629 222 C HA 0.098 4.560 4.460 0.005 0.000 0.410 222 C C 1.110 176.164 174.990 0.108 0.000 1.339 222 C CA -0.440 58.630 59.018 0.088 0.000 1.810 222 C CB -1.413 26.332 27.740 0.007 0.000 2.549 222 C HN 0.935 nan 8.230 nan 0.000 0.589 223 D N 4.200 124.633 120.400 0.054 0.000 2.349 223 D HA 0.058 4.701 4.640 0.005 0.000 0.214 223 D C 0.487 176.803 176.300 0.026 0.000 1.063 223 D CA 0.003 54.037 54.000 0.056 0.000 0.847 223 D CB -0.398 40.433 40.800 0.051 0.000 0.933 223 D HN 0.632 nan 8.370 nan 0.000 0.513 224 L N 1.671 122.898 121.223 0.007 0.000 2.483 224 L HA 0.189 4.532 4.340 0.005 0.000 0.276 224 L C -1.386 175.487 176.870 0.006 0.000 1.213 224 L CA -1.414 53.425 54.840 -0.002 0.000 0.843 224 L CB -0.246 41.803 42.059 -0.016 0.000 1.107 224 L HN 0.011 nan 8.230 nan 0.000 0.487 225 P HA 0.016 nan 4.420 nan 0.000 0.268 225 P C -0.808 176.493 177.300 0.003 0.000 1.208 225 P CA -0.265 62.838 63.100 0.004 0.000 0.777 225 P CB 1.037 32.739 31.700 0.003 0.000 0.875 226 S N 0.706 116.408 115.700 0.003 0.000 2.500 226 S HA 0.268 4.741 4.470 0.005 0.000 0.301 226 S C 0.830 175.430 174.600 -0.000 0.000 1.092 226 S CA -0.759 57.442 58.200 0.001 0.000 1.030 226 S CB 0.959 64.159 63.200 -0.000 0.000 1.031 226 S HN 0.223 nan 8.310 nan 0.000 0.483 227 K N 2.689 123.089 120.400 -0.001 0.000 2.243 227 K HA 0.227 4.550 4.320 0.005 0.000 0.201 227 K C 0.608 177.207 176.600 -0.002 0.000 1.051 227 K CA 0.617 56.904 56.287 -0.001 0.000 0.970 227 K CB -0.282 32.218 32.500 -0.001 0.000 0.755 227 K HN 0.591 nan 8.250 nan 0.000 0.465 228 L N 0.000 121.222 121.223 -0.002 0.000 2.949 228 L HA 0.000 4.343 4.340 0.005 0.000 0.249 228 L CA 0.000 54.838 54.840 -0.004 0.000 0.813 228 L CB 0.000 42.057 42.059 -0.004 0.000 0.961 228 L HN 0.000 nan 8.230 nan 0.000 0.502