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 2b1h_1_L DATA FIRST_RESID 1 DATA SEQUENCE QSVLTQPPSX ASGTPGQRIS IScSGTNVEN NYVYWYQHLP GTAPKLLIYR DATA SEQUENCE NDHRSSGIPD RFSASKSGTS ASLAISGLRP EDEGDYYcAA WDDSDWVFGG DATA SEQUENCE GTKLTLAQPK AAPSVTLFPP SSEELQANKA TLVcLISDFY PGAVTVAWKA DATA SEQUENCE DSSPVKAGVE TTTPSKQSXN NKYAASSYLS LTPEQWKSHK SYScQVTHEG DATA SEQUENCE XXSTVEKTVA PT 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 Q HA 0.000 nan 4.340 nan 0.000 0.214 1 Q C 0.000 176.000 176.000 0.001 0.000 1.003 1 Q CA 0.000 55.806 55.803 0.004 0.000 1.022 1 Q CB 0.000 28.742 28.738 0.007 0.000 1.108 2 S N 1.581 117.283 115.700 0.003 0.000 3.149 2 S HA 0.429 4.900 4.470 0.001 0.000 0.228 2 S C -0.822 173.773 174.600 -0.008 0.000 1.393 2 S CA -0.201 57.997 58.200 -0.004 0.000 1.224 2 S CB -0.382 62.821 63.200 0.006 0.000 1.112 2 S HN 0.148 nan 8.310 nan 0.000 0.502 3 V N 2.681 122.590 119.914 -0.009 0.000 2.709 3 V HA 0.513 4.634 4.120 0.001 0.000 0.308 3 V C -0.509 175.576 176.094 -0.015 0.000 1.062 3 V CA -0.958 61.340 62.300 -0.004 0.000 0.901 3 V CB 1.969 33.799 31.823 0.011 0.000 1.003 3 V HN 0.307 nan 8.190 nan 0.000 0.425 4 L N 2.910 124.124 121.223 -0.016 0.000 2.287 4 L HA 0.619 4.959 4.340 0.001 0.000 0.287 4 L C -0.018 176.862 176.870 0.016 0.000 1.022 4 L CA -0.225 54.603 54.840 -0.020 0.000 0.814 4 L CB 1.749 43.771 42.059 -0.063 0.000 1.217 4 L HN 0.616 nan 8.230 nan 0.000 0.420 5 T N 2.917 117.484 114.554 0.022 0.000 2.758 5 T HA 0.445 4.795 4.350 0.001 0.000 0.285 5 T C -0.269 174.462 174.700 0.052 0.000 0.981 5 T CA -0.549 61.574 62.100 0.038 0.000 0.965 5 T CB 1.424 70.311 68.868 0.031 0.000 0.927 5 T HN 0.510 nan 8.240 nan 0.000 0.448 6 Q N 2.374 122.212 119.800 0.063 0.000 2.399 6 Q HA 0.464 4.804 4.340 0.001 0.000 0.276 6 Q C -2.604 173.430 176.000 0.058 0.000 1.098 6 Q CA -2.472 53.381 55.803 0.082 0.000 0.827 6 Q CB 1.455 30.255 28.738 0.104 0.000 1.386 6 Q HN 0.349 nan 8.270 nan 0.000 0.443 7 P HA 0.053 nan 4.420 nan 0.000 0.271 7 P C -2.059 175.255 177.300 0.022 0.000 1.216 7 P CA -1.058 62.060 63.100 0.031 0.000 0.771 7 P CB 0.289 32.002 31.700 0.023 0.000 0.864 8 P HA -0.102 nan 4.420 nan 0.000 0.222 8 P C 0.129 177.426 177.300 -0.005 0.000 1.147 8 P CA 1.213 64.315 63.100 0.004 0.000 0.790 8 P CB 0.279 31.981 31.700 0.004 0.000 0.780 12 S N -0.446 115.225 115.700 -0.049 0.000 2.618 12 S HA 0.993 5.463 4.470 0.001 0.000 0.277 12 S C -0.165 174.413 174.600 -0.037 0.000 1.138 12 S CA -0.135 58.041 58.200 -0.041 0.000 0.844 12 S CB 1.560 64.727 63.200 -0.054 0.000 1.127 12 S HN 2.590 nan 8.310 nan 0.000 0.474 13 G N 0.276 109.063 108.800 -0.021 0.000 2.608 13 G HA2 0.643 4.603 3.960 0.001 0.000 0.291 13 G HA3 0.643 4.603 3.960 0.001 0.000 0.291 13 G C -0.816 174.085 174.900 0.002 0.000 1.425 13 G CA -0.113 44.974 45.100 -0.021 0.000 0.787 13 G HN 1.270 nan 8.290 nan 0.000 0.484 14 T N -0.835 113.719 114.554 -0.000 0.000 2.929 14 T HA 0.704 5.054 4.350 0.001 0.000 0.284 14 T C -2.769 171.931 174.700 -0.001 0.000 1.014 14 T CA -1.777 60.331 62.100 0.013 0.000 1.051 14 T CB 1.845 70.721 68.868 0.013 0.000 1.028 14 T HN 0.246 nan 8.240 nan 0.000 0.485 15 P HA 0.240 nan 4.420 nan 0.000 0.264 15 P C 1.178 178.469 177.300 -0.016 0.000 1.183 15 P CA 1.395 64.494 63.100 -0.002 0.000 0.763 15 P CB 0.113 31.818 31.700 0.010 0.000 0.807 16 G N 1.429 110.211 108.800 -0.030 0.000 2.225 16 G HA2 -0.250 3.711 3.960 0.001 0.000 0.254 16 G HA3 -0.250 3.711 3.960 0.001 0.000 0.254 16 G C 0.227 175.096 174.900 -0.051 0.000 0.988 16 G CA -0.322 44.754 45.100 -0.039 0.000 0.625 16 G HN 0.566 nan 8.290 nan 0.000 0.527 17 Q N 0.164 119.932 119.800 -0.053 0.000 2.394 17 Q HA 0.401 4.742 4.340 0.001 0.000 0.248 17 Q C 0.629 176.574 176.000 -0.092 0.000 0.992 17 Q CA -0.356 55.409 55.803 -0.063 0.000 0.888 17 Q CB 0.853 29.558 28.738 -0.056 0.000 1.257 17 Q HN 0.443 nan 8.270 nan 0.000 0.462 18 R N 2.051 122.494 120.500 -0.095 0.000 2.297 18 R HA 0.367 4.707 4.340 0.001 0.000 0.308 18 R C -0.800 175.426 176.300 -0.123 0.000 1.029 18 R CA -0.250 55.777 56.100 -0.122 0.000 0.929 18 R CB 0.270 30.504 30.300 -0.110 0.000 1.046 18 R HN 0.545 nan 8.270 nan 0.000 0.461 19 I N -0.240 120.236 120.570 -0.157 0.000 3.002 19 I HA 0.554 4.724 4.170 0.001 0.000 0.310 19 I C -0.876 175.131 176.117 -0.183 0.000 1.087 19 I CA -0.649 60.560 61.300 -0.151 0.000 1.017 19 I CB 2.414 40.327 38.000 -0.145 0.000 1.226 19 I HN 0.437 nan 8.210 nan 0.000 0.443 20 S N 3.701 119.307 115.700 -0.156 0.000 2.557 20 S HA 0.713 5.183 4.470 0.001 0.000 0.291 20 S C -0.914 173.597 174.600 -0.148 0.000 1.116 20 S CA -0.631 57.467 58.200 -0.170 0.000 0.992 20 S CB 0.691 63.816 63.200 -0.125 0.000 1.028 20 S HN 0.590 nan 8.310 nan 0.000 0.484 21 I N 4.562 125.012 120.570 -0.200 0.000 2.336 21 I HA 0.343 4.513 4.170 0.001 0.000 0.292 21 I C 0.540 176.673 176.117 0.027 0.000 0.991 21 I CA -0.443 60.800 61.300 -0.095 0.000 1.227 21 I CB 1.862 39.787 38.000 -0.125 0.000 1.366 21 I HN 0.738 nan 8.210 nan 0.000 0.466 22 S N 4.959 120.738 115.700 0.132 0.000 2.722 22 S HA 0.655 5.125 4.470 0.001 0.000 0.292 22 S C -0.613 174.171 174.600 0.307 0.000 1.135 22 S CA -0.734 57.591 58.200 0.210 0.000 1.003 22 S CB 2.240 65.504 63.200 0.107 0.000 1.067 22 S HN 0.749 nan 8.310 nan 0.000 0.546 23 c N 1.707 120.459 118.600 0.254 0.000 2.817 23 c HA 0.657 5.227 4.570 0.001 0.000 0.385 23 c C -0.872 173.269 174.090 0.085 0.000 1.050 23 c CA -0.337 56.082 56.329 0.150 0.000 1.245 23 c CB 0.261 42.825 42.510 0.090 0.000 1.706 23 c HN 0.911 nan 8.230 nan 0.000 0.488 24 S N 3.862 119.592 115.700 0.051 0.000 2.442 24 S HA 0.781 5.252 4.470 0.001 0.000 0.297 24 S C 0.481 175.086 174.600 0.009 0.000 1.131 24 S CA -0.125 58.094 58.200 0.031 0.000 1.092 24 S CB 1.642 64.860 63.200 0.029 0.000 0.998 24 S HN 1.127 nan 8.310 nan 0.000 0.478 25 G N 0.996 109.795 108.800 -0.000 0.000 3.107 25 G HA2 0.604 4.565 3.960 0.001 0.000 0.232 25 G HA3 0.604 4.565 3.960 0.001 0.000 0.232 25 G C 0.653 175.550 174.900 -0.005 0.000 1.339 25 G CA 0.043 45.135 45.100 -0.013 0.000 1.033 25 G HN 0.649 nan 8.290 nan 0.000 0.567 26 T N -3.263 111.286 114.554 -0.009 0.000 3.174 26 T HA 0.101 4.451 4.350 0.001 0.000 0.252 26 T C 1.599 176.297 174.700 -0.003 0.000 0.984 26 T CA 1.357 63.455 62.100 -0.003 0.000 1.113 26 T CB -0.473 68.394 68.868 -0.002 0.000 1.088 26 T HN 0.978 nan 8.240 nan 0.000 0.442 27 N N 1.275 119.974 118.700 -0.002 0.000 3.070 27 N HA -0.321 4.419 4.740 0.001 0.000 0.180 27 N C 1.176 176.677 175.510 -0.015 0.000 0.295 27 N CA 1.982 55.026 53.050 -0.010 0.000 1.944 27 N CB -1.780 36.676 38.487 -0.051 0.000 1.313 27 N HN 0.343 nan 8.380 nan 0.000 0.398 28 V N 2.058 121.952 119.914 -0.032 0.000 2.490 28 V HA -0.170 3.950 4.120 0.001 0.000 0.250 28 V C 2.814 178.904 176.094 -0.006 0.000 1.061 28 V CA 2.500 64.782 62.300 -0.029 0.000 1.064 28 V CB -0.889 30.915 31.823 -0.031 0.000 0.670 28 V HN 0.463 nan 8.190 nan 0.000 0.461 29 E N 0.198 120.396 120.200 -0.004 0.000 2.072 29 E HA -0.191 4.159 4.350 0.001 0.000 0.191 29 E C 1.739 178.337 176.600 -0.004 0.000 0.985 29 E CA 1.430 57.830 56.400 0.000 0.000 0.801 29 E CB 0.073 29.772 29.700 -0.001 0.000 0.750 29 E HN 0.619 nan 8.360 nan 0.000 0.452 30 N N -0.250 118.444 118.700 -0.011 0.000 2.239 30 N HA 0.062 4.803 4.740 0.001 0.000 0.208 30 N C -0.308 175.167 175.510 -0.059 0.000 1.200 30 N CA -0.049 52.984 53.050 -0.029 0.000 0.895 30 N CB 0.531 39.001 38.487 -0.029 0.000 1.085 30 N HN 0.044 nan 8.380 nan 0.000 0.500 31 N N 0.275 118.957 118.700 -0.032 0.000 2.518 31 N HA 0.234 4.975 4.740 0.001 0.000 0.284 31 N C -0.612 174.919 175.510 0.034 0.000 1.230 31 N CA -0.309 52.722 53.050 -0.032 0.000 0.941 31 N CB 0.354 38.896 38.487 0.091 0.000 1.219 31 N HN -0.089 nan 8.380 nan 0.000 0.560 32 Y N -0.094 120.293 120.300 0.145 0.000 2.346 32 Y HA 0.267 4.818 4.550 0.001 0.000 0.330 32 Y C 0.572 176.367 175.900 -0.174 0.000 1.178 32 Y CA -0.393 57.712 58.100 0.007 0.000 1.331 32 Y CB 0.552 39.085 38.460 0.122 0.000 1.253 32 Y HN -0.003 nan 8.280 nan 0.000 0.529 33 V N 4.070 123.847 119.914 -0.228 0.000 2.715 33 V HA 0.460 4.581 4.120 0.001 0.000 0.310 33 V C -1.018 174.687 176.094 -0.649 0.000 1.054 33 V CA -1.172 60.922 62.300 -0.344 0.000 0.928 33 V CB 1.504 33.223 31.823 -0.173 0.000 1.007 33 V HN 0.567 nan 8.190 nan 0.000 0.437 34 Y N 0.902 121.110 120.300 -0.154 0.000 2.570 34 Y HA 0.659 5.210 4.550 0.001 0.000 0.345 34 Y C -0.863 174.975 175.900 -0.104 0.000 1.014 34 Y CA -1.081 57.029 58.100 0.017 0.000 1.063 34 Y CB 1.809 40.393 38.460 0.206 0.000 1.272 34 Y HN 0.576 nan 8.280 nan 0.000 0.477 35 W N 1.066 122.506 121.300 0.234 0.000 2.785 35 W HA 0.625 5.285 4.660 0.001 0.000 0.333 35 W C -1.669 174.894 176.519 0.073 0.000 1.062 35 W CA -0.731 56.766 57.345 0.254 0.000 1.233 35 W CB 1.290 30.867 29.460 0.195 0.000 1.413 35 W HN 0.290 nan 8.180 nan 0.000 0.489 36 Y N 1.504 122.129 120.300 0.541 0.000 2.409 36 Y HA 0.338 4.888 4.550 0.001 0.000 0.343 36 Y C 0.181 176.268 175.900 0.312 0.000 0.973 36 Y CA -1.293 57.033 58.100 0.376 0.000 1.064 36 Y CB 1.948 40.602 38.460 0.323 0.000 1.207 36 Y HN 0.302 nan 8.280 nan 0.000 0.452 37 Q N 2.953 122.882 119.800 0.214 0.000 2.235 37 Q HA 0.272 4.612 4.340 0.001 0.000 0.250 37 Q C -1.456 174.601 176.000 0.095 0.000 0.909 37 Q CA -0.542 55.200 55.803 -0.103 0.000 0.910 37 Q CB 0.898 29.548 28.738 -0.145 0.000 1.223 37 Q HN 0.877 nan 8.270 nan 0.000 0.432 38 H N 4.977 123.982 119.070 -0.107 0.000 2.970 38 H HA 0.374 4.930 4.556 0.001 0.000 0.315 38 H C -1.301 174.001 175.328 -0.044 0.000 0.992 38 H CA -0.602 55.445 56.048 -0.002 0.000 1.363 38 H CB 0.666 30.504 29.762 0.127 0.000 1.532 38 H HN 0.565 nan 8.280 nan 0.000 0.514 39 L N 6.112 127.336 121.223 0.002 0.000 2.331 39 L HA 0.425 4.766 4.340 0.001 0.000 0.275 39 L C -2.067 174.737 176.870 -0.111 0.000 1.022 39 L CA -2.257 52.550 54.840 -0.054 0.000 0.812 39 L CB 1.710 43.776 42.059 0.012 0.000 1.257 39 L HN 0.559 nan 8.230 nan 0.000 0.435 40 P HA -0.001 nan 4.420 nan 0.000 0.262 40 P C 0.725 178.001 177.300 -0.040 0.000 1.182 40 P CA 0.687 63.737 63.100 -0.082 0.000 0.761 40 P CB 0.690 32.370 31.700 -0.032 0.000 0.795 41 G N 1.821 110.598 108.800 -0.038 0.000 2.159 41 G HA2 -0.194 3.767 3.960 0.001 0.000 0.256 41 G HA3 -0.194 3.767 3.960 0.001 0.000 0.256 41 G C 0.198 175.112 174.900 0.024 0.000 0.977 41 G CA 0.462 45.561 45.100 -0.002 0.000 0.652 41 G HN 0.938 nan 8.290 nan 0.000 0.531 42 T N -2.556 112.024 114.554 0.044 0.000 2.906 42 T HA 0.888 5.239 4.350 0.001 0.000 0.295 42 T C 0.211 175.017 174.700 0.176 0.000 1.075 42 T CA 0.387 62.538 62.100 0.085 0.000 1.005 42 T CB 2.086 70.996 68.868 0.071 0.000 1.136 42 T HN 1.742 nan 8.240 nan 0.000 0.498 43 A N 1.789 124.680 122.820 0.118 0.000 2.366 43 A HA 0.672 4.992 4.320 0.001 0.000 0.249 43 A C -2.374 175.245 177.584 0.057 0.000 1.084 43 A CA -1.434 50.641 52.037 0.064 0.000 0.794 43 A CB -1.024 17.978 19.000 0.003 0.000 1.034 43 A HN 0.729 nan 8.150 nan 0.000 0.491 44 P HA 0.162 nan 4.420 nan 0.000 0.266 44 P C -0.670 176.728 177.300 0.163 0.000 1.195 44 P CA 0.292 63.342 63.100 -0.084 0.000 0.768 44 P CB 0.362 31.856 31.700 -0.344 0.000 0.838 45 K N 2.990 123.543 120.400 0.254 0.000 2.426 45 K HA 0.367 4.687 4.320 0.001 0.000 0.254 45 K C -1.029 175.613 176.600 0.071 0.000 0.936 45 K CA -1.012 55.373 56.287 0.162 0.000 0.801 45 K CB 0.830 33.370 32.500 0.067 0.000 1.139 45 K HN 0.228 nan 8.250 nan 0.000 0.424 46 L N 6.053 127.217 121.223 -0.098 0.000 2.477 46 L HA 0.114 4.455 4.340 0.001 0.000 0.272 46 L C 0.045 176.811 176.870 -0.174 0.000 1.157 46 L CA 0.630 55.194 54.840 -0.461 0.000 0.889 46 L CB 0.355 42.266 42.059 -0.247 0.000 1.158 46 L HN 0.866 nan 8.230 nan 0.000 0.473 47 L N 5.280 126.425 121.223 -0.130 0.000 2.362 47 L HA 0.317 4.657 4.340 0.001 0.000 0.204 47 L C 0.080 176.987 176.870 0.062 0.000 1.060 47 L CA 0.251 55.061 54.840 -0.050 0.000 0.827 47 L CB 0.118 42.148 42.059 -0.048 0.000 1.027 47 L HN 0.476 nan 8.230 nan 0.000 0.474 48 I N -0.880 119.780 120.570 0.151 0.000 2.619 48 I HA 0.267 4.437 4.170 0.001 0.000 0.292 48 I C -1.188 175.083 176.117 0.257 0.000 1.100 48 I CA -0.674 60.732 61.300 0.177 0.000 1.043 48 I CB 2.190 40.346 38.000 0.261 0.000 1.239 48 I HN -0.072 nan 8.210 nan 0.000 0.420 49 Y N 2.373 122.769 120.300 0.159 0.000 2.536 49 Y HA 0.733 5.283 4.550 0.001 0.000 0.347 49 Y C 0.140 176.004 175.900 -0.060 0.000 1.000 49 Y CA -1.803 56.373 58.100 0.125 0.000 1.051 49 Y CB 1.314 39.918 38.460 0.240 0.000 1.259 49 Y HN 0.526 nan 8.280 nan 0.000 0.468 50 R N 3.181 123.499 120.500 -0.303 0.000 3.267 50 R HA -0.296 4.045 4.340 0.001 0.000 0.254 50 R C -0.211 176.058 176.300 -0.051 0.000 0.993 50 R CA 0.848 56.764 56.100 -0.307 0.000 0.670 50 R CB -1.917 28.193 30.300 -0.316 0.000 1.125 50 R HN 1.059 nan 8.270 nan 0.000 0.434 51 N N -1.076 117.562 118.700 -0.104 0.000 1.980 51 N HA -0.220 4.520 4.740 0.001 0.000 0.214 51 N C 0.421 175.944 175.510 0.022 0.000 0.464 51 N CA 2.283 55.338 53.050 0.008 0.000 4.270 51 N CB -1.179 37.345 38.487 0.061 0.000 0.738 51 N HN 0.653 nan 8.380 nan 0.000 0.226 52 D N -0.515 119.839 120.400 -0.077 0.000 2.562 52 D HA 0.188 4.828 4.640 0.001 0.000 0.246 52 D C -0.476 175.639 176.300 -0.308 0.000 1.347 52 D CA -0.153 53.757 54.000 -0.151 0.000 0.800 52 D CB -0.959 39.743 40.800 -0.162 0.000 1.111 52 D HN 0.475 nan 8.370 nan 0.000 0.508 53 H N 1.118 119.972 119.070 -0.360 0.000 2.652 53 H HA 0.316 4.872 4.556 0.001 0.000 0.298 53 H C 0.250 175.293 175.328 -0.475 0.000 1.076 53 H CA -0.442 55.273 56.048 -0.555 0.000 1.360 53 H CB 1.078 30.113 29.762 -1.212 0.000 1.421 53 H HN -0.088 nan 8.280 nan 0.000 0.464 54 R N 2.846 123.284 120.500 -0.102 0.000 2.442 54 R HA 0.091 4.432 4.340 0.001 0.000 0.291 54 R C 0.032 176.413 176.300 0.135 0.000 1.069 54 R CA -0.134 55.977 56.100 0.018 0.000 1.022 54 R CB 0.530 30.857 30.300 0.045 0.000 0.976 54 R HN 0.568 nan 8.270 nan 0.000 0.443 55 S N 2.014 117.831 115.700 0.195 0.000 2.579 55 S HA -0.026 4.444 4.470 0.001 0.000 0.275 55 S C -0.104 174.593 174.600 0.161 0.000 1.345 55 S CA -0.259 58.105 58.200 0.273 0.000 1.031 55 S CB 0.946 64.257 63.200 0.185 0.000 0.892 55 S HN 0.686 nan 8.310 nan 0.000 0.529 56 S N 2.436 118.221 115.700 0.141 0.000 2.563 56 S HA 0.361 4.831 4.470 0.001 0.000 0.294 56 S C 1.416 176.052 174.600 0.060 0.000 1.279 56 S CA 0.941 59.194 58.200 0.088 0.000 1.069 56 S CB -0.638 62.598 63.200 0.059 0.000 0.828 56 S HN 1.614 nan 8.310 nan 0.000 0.497 57 G N 4.095 112.928 108.800 0.055 0.000 2.205 57 G HA2 -0.210 3.750 3.960 0.001 0.000 0.261 57 G HA3 -0.210 3.750 3.960 0.001 0.000 0.261 57 G C 0.196 175.121 174.900 0.041 0.000 0.980 57 G CA 0.184 45.310 45.100 0.044 0.000 0.632 57 G HN 0.673 nan 8.290 nan 0.000 0.533 58 I N 2.945 123.538 120.570 0.038 0.000 2.474 58 I HA 0.297 4.468 4.170 0.001 0.000 0.287 58 I C -1.376 174.799 176.117 0.098 0.000 1.048 58 I CA -2.587 58.723 61.300 0.017 0.000 1.383 58 I CB 0.437 38.411 38.000 -0.044 0.000 1.412 58 I HN -0.033 nan 8.210 nan 0.000 0.531 59 P HA 0.100 nan 4.420 nan 0.000 0.272 59 P C -0.033 177.402 177.300 0.226 0.000 1.223 59 P CA -0.208 63.011 63.100 0.199 0.000 0.784 59 P CB 0.564 32.404 31.700 0.232 0.000 0.923 60 D N 1.292 121.766 120.400 0.122 0.000 2.363 60 D HA -0.125 4.515 4.640 0.001 0.000 0.226 60 D C 1.347 177.669 176.300 0.036 0.000 1.020 60 D CA 0.421 54.468 54.000 0.080 0.000 0.892 60 D CB -0.465 40.359 40.800 0.041 0.000 0.900 60 D HN 0.443 nan 8.370 nan 0.000 0.531 61 R N -0.106 120.404 120.500 0.016 0.000 2.235 61 R HA 0.016 4.357 4.340 0.001 0.000 0.213 61 R C -0.162 175.971 176.300 -0.277 0.000 1.059 61 R CA 0.111 56.127 56.100 -0.139 0.000 0.997 61 R CB -0.617 29.561 30.300 -0.205 0.000 0.884 61 R HN 0.052 nan 8.270 nan 0.000 0.462 62 F N 2.341 122.263 119.950 -0.047 0.000 2.420 62 F HA 0.265 4.792 4.527 0.001 0.000 0.352 62 F C 0.565 176.310 175.800 -0.091 0.000 1.108 62 F CA -0.218 57.737 58.000 -0.073 0.000 1.162 62 F CB 1.544 40.528 39.000 -0.027 0.000 1.118 62 F HN 0.079 nan 8.300 nan 0.000 0.510 63 S N 2.000 117.694 115.700 -0.010 0.000 2.579 63 S HA 0.972 5.442 4.470 0.001 0.000 0.272 63 S C -1.103 173.414 174.600 -0.139 0.000 1.141 63 S CA -0.802 57.362 58.200 -0.059 0.000 0.843 63 S CB 1.938 65.092 63.200 -0.076 0.000 1.122 63 S HN 0.943 nan 8.310 nan 0.000 0.468 64 A N 0.906 123.654 122.820 -0.120 0.000 2.556 64 A HA 0.985 5.306 4.320 0.001 0.000 0.294 64 A C -0.319 177.236 177.584 -0.047 0.000 1.091 64 A CA -0.469 51.487 52.037 -0.135 0.000 0.704 64 A CB 1.457 20.387 19.000 -0.116 0.000 1.300 64 A HN 1.956 nan 8.150 nan 0.000 0.406 65 S N 0.020 115.721 115.700 0.001 0.000 2.720 65 S HA 0.874 5.345 4.470 0.001 0.000 0.287 65 S C -0.851 173.800 174.600 0.086 0.000 1.168 65 S CA -0.819 57.394 58.200 0.022 0.000 0.832 65 S CB 1.865 65.059 63.200 -0.010 0.000 1.166 65 S HN 0.988 nan 8.310 nan 0.000 0.493 66 K N 0.078 120.514 120.400 0.060 0.000 2.550 66 K HA 0.561 4.881 4.320 0.001 0.000 0.252 66 K C -1.935 174.690 176.600 0.042 0.000 0.943 66 K CA -0.222 56.108 56.287 0.071 0.000 0.806 66 K CB 1.993 34.537 32.500 0.073 0.000 1.289 66 K HN 0.779 nan 8.250 nan 0.000 0.435 67 S N 3.227 118.951 115.700 0.040 0.000 2.779 67 S HA 0.613 5.084 4.470 0.001 0.000 0.293 67 S C 0.363 174.977 174.600 0.024 0.000 1.150 67 S CA 0.545 58.761 58.200 0.026 0.000 1.057 67 S CB 0.775 63.987 63.200 0.020 0.000 1.021 67 S HN 1.135 nan 8.310 nan 0.000 0.485 68 G N 4.157 112.968 108.800 0.019 0.000 2.622 68 G HA2 -0.377 3.584 3.960 0.001 0.000 0.307 68 G HA3 -0.377 3.584 3.960 0.001 0.000 0.307 68 G C 0.947 175.857 174.900 0.016 0.000 1.226 68 G CA 1.164 46.273 45.100 0.015 0.000 0.997 68 G HN 1.862 nan 8.290 nan 0.000 0.551 69 T N -1.696 112.867 114.554 0.015 0.000 3.169 69 T HA 0.530 4.880 4.350 0.001 0.000 0.250 69 T C 0.823 175.537 174.700 0.023 0.000 1.111 69 T CA 1.192 63.301 62.100 0.014 0.000 1.010 69 T CB 0.013 68.886 68.868 0.010 0.000 0.984 69 T HN 0.767 nan 8.240 nan 0.000 0.537 70 S N 1.151 116.872 115.700 0.035 0.000 2.509 70 S HA 0.798 5.269 4.470 0.001 0.000 0.297 70 S C -0.222 174.431 174.600 0.087 0.000 1.118 70 S CA -0.820 57.415 58.200 0.058 0.000 1.074 70 S CB 1.551 64.783 63.200 0.054 0.000 1.038 70 S HN 0.706 nan 8.310 nan 0.000 0.498 71 A N 1.959 124.866 122.820 0.146 0.000 2.413 71 A HA 0.882 5.202 4.320 0.001 0.000 0.307 71 A C -0.638 177.175 177.584 0.381 0.000 1.087 71 A CA -0.704 51.488 52.037 0.258 0.000 0.750 71 A CB 1.477 20.648 19.000 0.286 0.000 1.296 71 A HN 0.633 nan 8.150 nan 0.000 0.423 72 S N 0.192 116.078 115.700 0.310 0.000 2.575 72 S HA 0.525 4.996 4.470 0.001 0.000 0.278 72 S C -1.346 173.063 174.600 -0.319 0.000 1.139 72 S CA -0.384 57.846 58.200 0.051 0.000 0.954 72 S CB 1.389 64.580 63.200 -0.016 0.000 1.054 72 S HN 0.886 nan 8.310 nan 0.000 0.483 73 L N 3.709 124.414 121.223 -0.862 0.000 2.265 73 L HA 0.822 5.162 4.340 0.001 0.000 0.289 73 L C -0.141 176.416 176.870 -0.522 0.000 1.033 73 L CA -0.193 54.039 54.840 -1.013 0.000 0.814 73 L CB 0.641 41.732 42.059 -1.614 0.000 1.203 73 L HN 0.743 nan 8.230 nan 0.000 0.423 74 A N 6.594 129.200 122.820 -0.358 0.000 2.290 74 A HA 0.729 5.050 4.320 0.001 0.000 0.310 74 A C -0.532 176.866 177.584 -0.310 0.000 1.202 74 A CA -0.428 51.443 52.037 -0.277 0.000 0.837 74 A CB 0.173 19.053 19.000 -0.201 0.000 1.139 74 A HN 0.712 nan 8.150 nan 0.000 0.509 75 I N 3.064 123.419 120.570 -0.360 0.000 2.390 75 I HA 0.238 4.409 4.170 0.001 0.000 0.283 75 I C 0.659 176.564 176.117 -0.354 0.000 1.016 75 I CA -0.287 60.715 61.300 -0.497 0.000 1.151 75 I CB 1.630 39.260 38.000 -0.617 0.000 1.293 75 I HN 0.692 nan 8.210 nan 0.000 0.458 76 S N 3.861 119.377 115.700 -0.308 0.000 2.632 76 S HA 0.573 5.043 4.470 0.001 0.000 0.267 76 S C 1.076 175.550 174.600 -0.210 0.000 1.276 76 S CA 0.108 58.181 58.200 -0.212 0.000 0.998 76 S CB 1.440 64.546 63.200 -0.157 0.000 0.953 76 S HN 1.169 nan 8.310 nan 0.000 0.547 77 G N 0.310 109.025 108.800 -0.141 0.000 2.356 77 G HA2 -0.213 3.748 3.960 0.001 0.000 0.296 77 G HA3 -0.213 3.748 3.960 0.001 0.000 0.296 77 G C -0.132 174.700 174.900 -0.113 0.000 1.022 77 G CA 0.104 45.139 45.100 -0.107 0.000 0.961 77 G HN 1.011 nan 8.290 nan 0.000 0.510 78 L N -0.099 121.050 121.223 -0.123 0.000 2.628 78 L HA 0.245 4.585 4.340 0.001 0.000 0.292 78 L C 1.090 177.935 176.870 -0.043 0.000 1.250 78 L CA 0.970 55.748 54.840 -0.103 0.000 0.892 78 L CB 0.165 42.171 42.059 -0.088 0.000 1.138 78 L HN 0.500 nan 8.230 nan 0.000 0.502 79 R N 5.118 125.612 120.500 -0.009 0.000 2.807 79 R HA 0.365 4.705 4.340 0.001 0.000 0.276 79 R C -1.867 174.467 176.300 0.056 0.000 0.979 79 R CA -1.704 54.412 56.100 0.027 0.000 0.928 79 R CB 0.864 31.189 30.300 0.043 0.000 1.191 79 R HN 0.351 nan 8.270 nan 0.000 0.471 80 P HA -0.263 nan 4.420 nan 0.000 0.216 80 P C 0.316 177.672 177.300 0.094 0.000 1.154 80 P CA 1.568 64.712 63.100 0.073 0.000 0.865 80 P CB 0.179 31.915 31.700 0.059 0.000 0.789 81 E N -0.711 119.545 120.200 0.093 0.000 2.273 81 E HA -0.203 4.147 4.350 0.001 0.000 0.198 81 E C 1.065 177.761 176.600 0.160 0.000 1.002 81 E CA 1.112 57.579 56.400 0.111 0.000 0.828 81 E CB -0.788 28.976 29.700 0.107 0.000 0.747 81 E HN 0.364 nan 8.360 nan 0.000 0.491 82 D N 1.052 121.564 120.400 0.187 0.000 2.347 82 D HA -0.053 4.587 4.640 0.001 0.000 0.213 82 D C 0.380 176.874 176.300 0.323 0.000 0.985 82 D CA 0.338 54.517 54.000 0.297 0.000 0.879 82 D CB -0.122 40.823 40.800 0.243 0.000 0.919 82 D HN 0.292 nan 8.370 nan 0.000 0.526 83 E N 0.432 120.759 120.200 0.212 0.000 2.415 83 E HA 0.308 4.658 4.350 0.001 0.000 0.263 83 E C 0.419 177.119 176.600 0.166 0.000 0.995 83 E CA 0.034 56.549 56.400 0.192 0.000 0.915 83 E CB 0.297 30.084 29.700 0.144 0.000 0.951 83 E HN 0.179 nan 8.360 nan 0.000 0.449 84 G N 3.717 112.615 108.800 0.165 0.000 2.352 84 G HA2 -0.011 3.950 3.960 0.001 0.000 0.283 84 G HA3 -0.011 3.950 3.960 0.001 0.000 0.283 84 G C -1.626 173.293 174.900 0.032 0.000 1.308 84 G CA -0.766 44.364 45.100 0.049 0.000 0.892 84 G HN 0.537 nan 8.290 nan 0.000 0.504 85 D N 0.062 120.401 120.400 -0.101 0.000 2.168 85 D HA 0.602 5.242 4.640 0.001 0.000 0.246 85 D C -1.113 175.006 176.300 -0.302 0.000 1.050 85 D CA 0.324 54.262 54.000 -0.102 0.000 0.857 85 D CB 1.557 42.340 40.800 -0.029 0.000 1.169 85 D HN 0.266 nan 8.370 nan 0.000 0.453 86 Y N 1.049 121.314 120.300 -0.057 0.000 2.350 86 Y HA 0.332 4.883 4.550 0.001 0.000 0.338 86 Y C -0.645 175.258 175.900 0.004 0.000 0.961 86 Y CA -0.838 57.340 58.100 0.129 0.000 1.100 86 Y CB 1.282 39.863 38.460 0.202 0.000 1.179 86 Y HN 0.233 nan 8.280 nan 0.000 0.454 87 Y N 2.089 122.672 120.300 0.470 0.000 2.364 87 Y HA 0.493 5.044 4.550 0.001 0.000 0.340 87 Y C 0.338 176.384 175.900 0.243 0.000 0.975 87 Y CA -1.352 56.946 58.100 0.330 0.000 1.089 87 Y CB 1.181 39.780 38.460 0.233 0.000 1.192 87 Y HN 0.748 nan 8.280 nan 0.000 0.454 88 c N 0.949 119.489 118.600 -0.100 0.000 2.500 88 c HA 0.975 5.545 4.570 0.001 0.000 0.367 88 c C 0.287 174.260 174.090 -0.194 0.000 1.283 88 c CA -0.570 55.312 56.329 -0.744 0.000 2.456 88 c CB 0.134 41.877 42.510 -1.279 0.000 2.457 88 c HN 1.005 nan 8.230 nan 0.000 0.632 89 A N 0.760 123.373 122.820 -0.344 0.000 2.606 89 A HA 1.009 5.329 4.320 0.001 0.000 0.293 89 A C -0.615 176.589 177.584 -0.634 0.000 1.082 89 A CA 0.078 51.783 52.037 -0.554 0.000 0.685 89 A CB 1.180 19.766 19.000 -0.689 0.000 1.284 89 A HN 2.620 nan 8.150 nan 0.000 0.408 90 A N -0.370 121.918 122.820 -0.886 0.000 2.610 90 A HA 0.699 5.019 4.320 0.001 0.000 0.291 90 A C -1.857 175.290 177.584 -0.727 0.000 1.086 90 A CA -0.582 51.108 52.037 -0.577 0.000 0.677 90 A CB 0.512 19.349 19.000 -0.271 0.000 1.278 90 A HN 1.074 nan 8.150 nan 0.000 0.414 91 W N 1.173 122.380 121.300 -0.154 0.000 2.287 91 W HA 0.454 5.115 4.660 0.001 0.000 0.313 91 W C 0.156 176.633 176.519 -0.070 0.000 1.267 91 W CA 0.451 57.763 57.345 -0.056 0.000 1.201 91 W CB 0.852 30.364 29.460 0.087 0.000 1.196 91 W HN 0.621 nan 8.180 nan 0.000 0.536 92 D N 3.358 123.871 120.400 0.190 0.000 2.308 92 D HA 0.021 4.661 4.640 0.001 0.000 0.242 92 D C -0.307 176.063 176.300 0.117 0.000 1.059 92 D CA -0.316 53.742 54.000 0.096 0.000 0.830 92 D CB 1.435 42.254 40.800 0.032 0.000 1.161 92 D HN 0.540 nan 8.370 nan 0.000 0.494 93 D N 1.531 121.975 120.400 0.073 0.000 2.559 93 D HA 0.049 4.689 4.640 0.001 0.000 0.234 93 D C 0.666 176.985 176.300 0.032 0.000 1.226 93 D CA -0.326 53.705 54.000 0.052 0.000 0.830 93 D CB 0.351 41.167 40.800 0.027 0.000 1.028 93 D HN 0.045 nan 8.370 nan 0.000 0.492 94 S N 0.353 116.073 115.700 0.033 0.000 2.447 94 S HA -0.037 4.433 4.470 0.001 0.000 0.233 94 S C -0.234 174.379 174.600 0.020 0.000 1.006 94 S CA 0.497 58.711 58.200 0.022 0.000 0.957 94 S CB -0.248 62.965 63.200 0.021 0.000 0.773 94 S HN 0.393 nan 8.310 nan 0.000 0.507 95 D N -1.841 118.784 120.400 0.375 0.000 9.551 95 D HA -0.096 4.544 4.640 0.001 0.000 0.263 95 D C -1.429 175.089 176.300 0.363 0.000 2.648 95 D CA 0.136 54.332 54.000 0.328 0.000 2.594 95 D CB -0.821 40.075 40.800 0.161 0.000 1.074 95 D HN 0.322 nan 8.370 nan 0.000 0.665 96 W N 3.656 124.935 121.300 -0.034 0.000 2.351 96 W HA 0.538 5.199 4.660 0.001 0.000 0.311 96 W C -0.581 175.716 176.519 -0.371 0.000 1.168 96 W CA -0.538 56.521 57.345 -0.477 0.000 1.200 96 W CB 1.264 30.298 29.460 -0.711 0.000 1.221 96 W HN 0.284 nan 8.180 nan 0.000 0.519 97 V N 4.389 123.872 119.914 -0.717 0.000 2.531 97 V HA 0.490 4.611 4.120 0.001 0.000 0.301 97 V C -0.996 174.705 176.094 -0.656 0.000 1.034 97 V CA -1.098 60.927 62.300 -0.458 0.000 0.865 97 V CB 1.074 32.758 31.823 -0.231 0.000 0.995 97 V HN 0.361 nan 8.190 nan 0.000 0.424 98 F N 2.802 122.619 119.950 -0.221 0.000 2.385 98 F HA 0.766 5.293 4.527 0.001 0.000 0.336 98 F C 1.427 177.199 175.800 -0.048 0.000 1.100 98 F CA 0.460 58.376 58.000 -0.140 0.000 1.116 98 F CB 1.527 40.475 39.000 -0.085 0.000 1.166 98 F HN 0.877 nan 8.300 nan 0.000 0.511 99 G N 0.917 109.854 108.800 0.228 0.000 2.667 99 G HA2 0.320 4.281 3.960 0.001 0.000 0.250 99 G HA3 0.320 4.281 3.960 0.001 0.000 0.250 99 G C 1.095 176.167 174.900 0.286 0.000 1.212 99 G CA -0.228 44.979 45.100 0.179 0.000 0.874 99 G HN 0.943 nan 8.290 nan 0.000 0.561 100 G N -0.813 108.093 108.800 0.177 0.000 2.479 100 G HA2 0.404 4.364 3.960 0.001 0.000 0.220 100 G HA3 0.404 4.364 3.960 0.001 0.000 0.220 100 G C 1.069 176.056 174.900 0.145 0.000 1.115 100 G CA 1.039 46.237 45.100 0.165 0.000 0.757 100 G HN 2.091 nan 8.290 nan 0.000 0.560 101 G N -1.993 106.811 108.800 0.005 0.000 2.895 101 G HA2 0.139 4.099 3.960 0.001 0.000 0.686 101 G HA3 0.139 4.099 3.960 0.001 0.000 0.686 101 G C -0.502 174.283 174.900 -0.191 0.000 1.108 101 G CA -0.335 44.481 45.100 -0.473 0.000 0.761 101 G HN 0.596 nan 8.290 nan 0.000 0.611 102 T N 2.050 116.520 114.554 -0.140 0.000 2.779 102 T HA 0.552 4.902 4.350 0.001 0.000 0.280 102 T C 0.331 175.044 174.700 0.020 0.000 0.987 102 T CA -0.497 61.600 62.100 -0.004 0.000 0.966 102 T CB 1.616 70.532 68.868 0.080 0.000 0.933 102 T HN 0.802 nan 8.240 nan 0.000 0.442 103 K N 3.562 123.970 120.400 0.013 0.000 2.262 103 K HA 0.443 4.763 4.320 0.001 0.000 0.282 103 K C -0.912 175.725 176.600 0.061 0.000 1.066 103 K CA -0.742 55.567 56.287 0.036 0.000 0.901 103 K CB 0.137 32.638 32.500 0.003 0.000 1.089 103 K HN 0.357 nan 8.250 nan 0.000 0.476 104 L N 4.685 125.992 121.223 0.140 0.000 2.264 104 L HA 0.446 4.786 4.340 0.001 0.000 0.289 104 L C -0.366 176.555 176.870 0.085 0.000 1.044 104 L CA 0.528 55.432 54.840 0.108 0.000 0.807 104 L CB 1.146 43.303 42.059 0.163 0.000 1.192 104 L HN 0.859 nan 8.230 nan 0.000 0.425 105 T N 4.567 119.136 114.554 0.025 0.000 2.906 105 T HA 0.593 4.943 4.350 0.001 0.000 0.283 105 T C -0.589 174.138 174.700 0.046 0.000 1.098 105 T CA -0.530 61.583 62.100 0.022 0.000 0.960 105 T CB 0.612 69.432 68.868 -0.081 0.000 1.776 105 T HN 0.454 nan 8.240 nan 0.000 0.594 106 L N 0.820 122.124 121.223 0.135 0.000 2.406 106 L HA 0.543 4.883 4.340 0.001 0.000 0.270 106 L C 0.660 177.640 176.870 0.184 0.000 0.982 106 L CA -0.769 54.208 54.840 0.229 0.000 0.843 106 L CB 1.568 43.732 42.059 0.175 0.000 1.225 106 L HN 0.763 nan 8.230 nan 0.000 0.412 107 A N 3.154 126.101 122.820 0.212 0.000 1.997 107 A HA 0.149 4.470 4.320 0.001 0.000 0.212 107 A C 0.606 178.152 177.584 -0.065 0.000 1.178 107 A CA 0.630 52.699 52.037 0.053 0.000 0.698 107 A CB 0.271 19.299 19.000 0.046 0.000 0.842 107 A HN 0.744 nan 8.150 nan 0.000 0.458 108 Q N -1.005 118.677 119.800 -0.197 0.000 2.605 108 Q HA 0.645 4.985 4.340 0.001 0.000 0.296 108 Q C -3.135 172.799 176.000 -0.110 0.000 1.056 108 Q CA -2.309 53.348 55.803 -0.243 0.000 0.778 108 Q CB 0.607 29.084 28.738 -0.437 0.000 1.497 108 Q HN -0.036 nan 8.270 nan 0.000 0.443 109 P HA 0.104 nan 4.420 nan 0.000 0.272 109 P C -1.013 176.379 177.300 0.153 0.000 1.223 109 P CA -0.349 62.783 63.100 0.052 0.000 0.784 109 P CB 0.507 32.224 31.700 0.028 0.000 0.923 110 K N 1.124 121.656 120.400 0.220 0.000 2.436 110 K HA 0.431 4.752 4.320 0.001 0.000 0.275 110 K C -0.158 176.592 176.600 0.250 0.000 0.999 110 K CA 0.172 56.644 56.287 0.309 0.000 0.980 110 K CB 0.311 32.942 32.500 0.217 0.000 0.919 110 K HN 0.512 nan 8.250 nan 0.000 0.484 111 A N 1.465 124.472 122.820 0.313 0.000 2.381 111 A HA 0.577 4.897 4.320 0.001 0.000 0.299 111 A C -0.767 176.906 177.584 0.149 0.000 1.049 111 A CA -0.764 51.391 52.037 0.198 0.000 0.715 111 A CB 1.490 20.585 19.000 0.159 0.000 1.222 111 A HN 0.711 nan 8.150 nan 0.000 0.428 112 A N 3.959 126.841 122.820 0.103 0.000 2.388 112 A HA 0.718 5.038 4.320 0.001 0.000 0.257 112 A C -2.226 175.352 177.584 -0.010 0.000 1.095 112 A CA -1.343 50.718 52.037 0.040 0.000 0.791 112 A CB -0.341 18.701 19.000 0.069 0.000 1.029 112 A HN 0.609 nan 8.150 nan 0.000 0.489 113 P HA 0.139 nan 4.420 nan 0.000 0.269 113 P C -0.454 176.854 177.300 0.013 0.000 1.209 113 P CA 0.014 63.125 63.100 0.018 0.000 0.776 113 P CB 0.669 32.282 31.700 -0.144 0.000 0.876 114 S N 0.969 116.696 115.700 0.045 0.000 2.537 114 S HA 0.371 4.842 4.470 0.001 0.000 0.275 114 S C 0.089 174.686 174.600 -0.005 0.000 1.272 114 S CA -0.582 57.624 58.200 0.011 0.000 1.050 114 S CB 0.680 63.891 63.200 0.019 0.000 0.961 114 S HN 0.239 nan 8.310 nan 0.000 0.496 115 V N 3.378 123.265 119.914 -0.045 0.000 2.444 115 V HA 0.481 4.601 4.120 0.001 0.000 0.294 115 V C -0.165 175.867 176.094 -0.104 0.000 1.022 115 V CA -0.554 61.699 62.300 -0.079 0.000 0.850 115 V CB 1.875 33.628 31.823 -0.116 0.000 0.992 115 V HN 0.930 nan 8.190 nan 0.000 0.426 116 T N 6.109 120.594 114.554 -0.115 0.000 2.824 116 T HA 0.646 4.997 4.350 0.001 0.000 0.282 116 T C -0.944 173.607 174.700 -0.248 0.000 0.993 116 T CA -0.358 61.617 62.100 -0.207 0.000 0.967 116 T CB 1.620 70.355 68.868 -0.221 0.000 0.960 116 T HN 0.385 nan 8.240 nan 0.000 0.441 117 L N 3.993 125.020 121.223 -0.327 0.000 2.325 117 L HA 0.708 5.049 4.340 0.001 0.000 0.281 117 L C -1.754 174.934 176.870 -0.303 0.000 1.004 117 L CA -0.731 53.983 54.840 -0.210 0.000 0.823 117 L CB 0.409 42.392 42.059 -0.127 0.000 1.236 117 L HN 0.522 nan 8.230 nan 0.000 0.415 118 F N 6.498 126.451 119.950 0.004 0.000 2.443 118 F HA 0.688 5.216 4.527 0.000 0.000 0.335 118 F C -1.847 173.927 175.800 -0.043 0.000 1.104 118 F CA -1.671 56.326 58.000 -0.006 0.000 1.013 118 F CB 1.278 40.264 39.000 -0.024 0.000 1.136 118 F HN 0.433 nan 8.300 nan 0.000 0.470 119 P HA 0.265 nan 4.420 nan 0.000 0.277 119 P C -2.754 174.401 177.300 -0.243 0.000 1.271 119 P CA -1.798 61.215 63.100 -0.145 0.000 0.795 119 P CB 0.094 31.823 31.700 0.049 0.000 1.101 120 P HA 0.019 nan 4.420 nan 0.000 0.266 120 P C 0.314 177.500 177.300 -0.191 0.000 1.195 120 P CA 0.354 63.203 63.100 -0.419 0.000 0.768 120 P CB 0.038 31.330 31.700 -0.680 0.000 0.838 121 S N 0.674 116.303 115.700 -0.118 0.000 2.614 121 S HA 0.127 4.597 4.470 0.001 0.000 0.265 121 S C 1.457 176.044 174.600 -0.021 0.000 1.303 121 S CA 0.219 58.390 58.200 -0.049 0.000 1.000 121 S CB 0.488 63.656 63.200 -0.053 0.000 0.935 121 S HN 0.493 nan 8.310 nan 0.000 0.551 122 S N 0.667 116.375 115.700 0.014 0.000 2.387 122 S HA -0.099 4.371 4.470 0.001 0.000 0.226 122 S C 1.383 175.991 174.600 0.014 0.000 1.026 122 S CA 0.897 59.117 58.200 0.033 0.000 0.972 122 S CB -0.842 62.386 63.200 0.047 0.000 0.814 122 S HN 0.762 nan 8.310 nan 0.000 0.477 123 E N 1.738 121.938 120.200 -0.000 0.000 2.070 123 E HA -0.161 4.189 4.350 0.001 0.000 0.197 123 E C 2.064 178.655 176.600 -0.016 0.000 1.004 123 E CA 1.713 58.108 56.400 -0.008 0.000 0.805 123 E CB -0.327 29.363 29.700 -0.017 0.000 0.744 123 E HN 0.817 nan 8.360 nan 0.000 0.451 124 E N 0.134 120.316 120.200 -0.030 0.000 2.072 124 E HA -0.137 4.213 4.350 0.001 0.000 0.190 124 E C 2.010 178.590 176.600 -0.032 0.000 0.982 124 E CA 0.599 56.974 56.400 -0.042 0.000 0.803 124 E CB -0.046 29.612 29.700 -0.069 0.000 0.755 124 E HN 0.208 nan 8.360 nan 0.000 0.453 125 L N 0.570 121.780 121.223 -0.022 0.000 2.083 125 L HA -0.225 4.116 4.340 0.001 0.000 0.209 125 L C 2.659 179.543 176.870 0.023 0.000 1.083 125 L CA 1.319 56.166 54.840 0.013 0.000 0.752 125 L CB -0.313 41.780 42.059 0.056 0.000 0.899 125 L HN 0.204 nan 8.230 nan 0.000 0.433 126 Q N -0.388 119.423 119.800 0.018 0.000 2.170 126 Q HA -0.115 4.226 4.340 0.001 0.000 0.203 126 Q C 1.836 177.842 176.000 0.009 0.000 0.976 126 Q CA 1.389 57.202 55.803 0.017 0.000 0.858 126 Q CB -0.131 28.615 28.738 0.013 0.000 0.907 126 Q HN 0.527 nan 8.270 nan 0.000 0.433 127 A N 0.458 123.278 122.820 -0.000 0.000 2.359 127 A HA 0.070 4.390 4.320 0.001 0.000 0.240 127 A C 0.247 177.829 177.584 -0.005 0.000 1.306 127 A CA 0.151 52.184 52.037 -0.005 0.000 0.898 127 A CB -0.453 18.538 19.000 -0.014 0.000 0.956 127 A HN 0.522 nan 8.150 nan 0.000 0.497 128 N N -0.766 117.937 118.700 0.004 0.000 2.708 128 N HA -0.156 4.584 4.740 0.001 0.000 0.249 128 N C -0.518 174.991 175.510 -0.001 0.000 1.097 128 N CA 1.394 54.449 53.050 0.009 0.000 0.710 128 N CB -0.659 37.834 38.487 0.010 0.000 1.032 128 N HN 0.560 nan 8.380 nan 0.000 0.551 129 K N -0.624 119.766 120.400 -0.016 0.000 2.433 129 K HA 0.878 5.198 4.320 0.001 0.000 0.252 129 K C -0.979 175.580 176.600 -0.067 0.000 1.015 129 K CA -0.468 55.797 56.287 -0.038 0.000 0.860 129 K CB 2.080 34.551 32.500 -0.049 0.000 1.359 129 K HN 0.088 nan 8.250 nan 0.000 0.452 130 A N 0.797 123.553 122.820 -0.106 0.000 2.429 130 A HA 0.580 4.900 4.320 0.001 0.000 0.289 130 A C -1.192 176.253 177.584 -0.232 0.000 1.043 130 A CA -0.562 51.351 52.037 -0.206 0.000 0.722 130 A CB 1.238 20.111 19.000 -0.211 0.000 1.243 130 A HN 0.490 nan 8.150 nan 0.000 0.415 131 T N 3.329 117.733 114.554 -0.251 0.000 2.881 131 T HA 0.533 4.883 4.350 0.001 0.000 0.291 131 T C -0.391 174.169 174.700 -0.234 0.000 0.990 131 T CA -0.326 61.658 62.100 -0.193 0.000 0.976 131 T CB 0.835 69.669 68.868 -0.057 0.000 0.970 131 T HN 0.506 nan 8.240 nan 0.000 0.438 132 L N 2.944 124.000 121.223 -0.278 0.000 2.312 132 L HA 0.654 4.994 4.340 0.001 0.000 0.281 132 L C -0.390 176.472 176.870 -0.014 0.000 1.070 132 L CA -1.016 53.721 54.840 -0.172 0.000 0.805 132 L CB 1.162 43.094 42.059 -0.210 0.000 1.174 132 L HN 0.340 nan 8.230 nan 0.000 0.434 133 V N 2.261 122.223 119.914 0.079 0.000 2.378 133 V HA 0.220 4.341 4.120 0.001 0.000 0.288 133 V C -0.401 175.740 176.094 0.079 0.000 1.016 133 V CA -0.547 61.725 62.300 -0.046 0.000 0.840 133 V CB 1.760 33.567 31.823 -0.027 0.000 0.994 133 V HN 0.876 nan 8.190 nan 0.000 0.431 134 c N 7.640 126.257 118.600 0.028 0.000 2.271 134 c HA 0.683 5.254 4.570 0.001 0.000 0.323 134 c C -0.266 173.782 174.090 -0.071 0.000 1.245 134 c CA -0.503 55.800 56.329 -0.043 0.000 1.548 134 c CB -0.811 41.600 42.510 -0.165 0.000 2.214 134 c HN 0.856 nan 8.230 nan 0.000 0.477 135 L N 7.369 128.569 121.223 -0.039 0.000 2.296 135 L HA 0.618 4.958 4.340 0.001 0.000 0.286 135 L C -0.414 176.465 176.870 0.015 0.000 1.023 135 L CA -0.341 54.505 54.840 0.010 0.000 0.812 135 L CB 1.314 43.412 42.059 0.066 0.000 1.223 135 L HN 0.542 nan 8.230 nan 0.000 0.421 136 I N 2.938 123.548 120.570 0.066 0.000 2.410 136 I HA 0.426 4.597 4.170 0.001 0.000 0.286 136 I C -0.136 176.142 176.117 0.269 0.000 1.009 136 I CA -0.092 61.271 61.300 0.107 0.000 1.111 136 I CB 1.845 39.874 38.000 0.049 0.000 1.262 136 I HN 0.627 nan 8.210 nan 0.000 0.443 137 S N 2.563 118.405 115.700 0.237 0.000 2.661 137 S HA 0.533 5.003 4.470 0.001 0.000 0.285 137 S C -0.423 174.285 174.600 0.180 0.000 1.138 137 S CA -0.742 57.571 58.200 0.188 0.000 0.855 137 S CB 2.081 65.330 63.200 0.083 0.000 1.136 137 S HN 0.682 nan 8.310 nan 0.000 0.484 138 D N 0.083 120.500 120.400 0.028 0.000 2.772 138 D HA -0.133 4.507 4.640 0.001 0.000 0.233 138 D C -0.435 175.911 176.300 0.076 0.000 1.143 138 D CA 1.268 55.276 54.000 0.013 0.000 0.700 138 D CB -1.774 39.045 40.800 0.031 0.000 1.076 138 D HN 0.571 nan 8.370 nan 0.000 0.430 139 F N -0.736 119.215 119.950 0.003 0.000 2.425 139 F HA 0.705 5.232 4.527 0.001 0.000 0.331 139 F C -0.379 175.500 175.800 0.132 0.000 1.085 139 F CA -1.329 56.596 58.000 -0.125 0.000 1.028 139 F CB 1.143 39.871 39.000 -0.454 0.000 1.177 139 F HN -0.076 nan 8.300 nan 0.000 0.487 140 Y N 2.989 123.396 120.300 0.179 0.000 2.442 140 Y HA 0.520 5.071 4.550 0.001 0.000 0.330 140 Y C -2.960 173.173 175.900 0.387 0.000 1.100 140 Y CA -2.556 55.705 58.100 0.267 0.000 1.034 140 Y CB 2.338 40.907 38.460 0.182 0.000 1.285 140 Y HN 0.456 nan 8.280 nan 0.000 0.440 141 P HA 0.195 nan 4.420 nan 0.000 0.275 141 P C 0.131 177.318 177.300 -0.188 0.000 1.270 141 P CA 0.124 62.791 63.100 -0.721 0.000 0.791 141 P CB 0.717 32.066 31.700 -0.585 0.000 1.089 142 G N -0.984 107.435 108.800 -0.635 0.000 3.562 142 G HA2 0.429 4.390 3.960 0.001 0.000 0.279 142 G HA3 0.429 4.390 3.960 0.001 0.000 0.279 142 G C -0.089 174.693 174.900 -0.196 0.000 1.314 142 G CA -0.013 44.517 45.100 -0.949 0.000 1.189 142 G HN 0.640 nan 8.290 nan 0.000 0.562 143 A N 0.286 123.129 122.820 0.039 0.000 2.318 143 A HA 0.778 5.098 4.320 0.001 0.000 0.317 143 A C -0.430 177.168 177.584 0.022 0.000 1.159 143 A CA -0.588 51.468 52.037 0.031 0.000 0.799 143 A CB 1.627 20.594 19.000 -0.054 0.000 1.194 143 A HN 0.971 nan 8.150 nan 0.000 0.479 144 V N -0.314 119.546 119.914 -0.090 0.000 3.007 144 V HA 0.864 4.984 4.120 0.001 0.000 0.311 144 V C -0.286 175.739 176.094 -0.116 0.000 1.120 144 V CA -0.577 61.603 62.300 -0.201 0.000 0.980 144 V CB 1.528 33.046 31.823 -0.508 0.000 1.033 144 V HN 0.692 nan 8.190 nan 0.000 0.429 145 T N 2.421 116.912 114.554 -0.105 0.000 2.824 145 T HA 0.692 5.043 4.350 0.001 0.000 0.280 145 T C -0.457 174.191 174.700 -0.087 0.000 0.995 145 T CA -0.359 61.701 62.100 -0.066 0.000 1.009 145 T CB 1.546 70.384 68.868 -0.050 0.000 0.955 145 T HN 0.742 nan 8.240 nan 0.000 0.452 146 V N 2.520 122.402 119.914 -0.055 0.000 2.448 146 V HA 0.775 4.896 4.120 0.001 0.000 0.295 146 V C 0.007 176.077 176.094 -0.040 0.000 1.025 146 V CA -0.874 61.371 62.300 -0.091 0.000 0.859 146 V CB 1.313 33.100 31.823 -0.059 0.000 0.988 146 V HN 1.076 nan 8.190 nan 0.000 0.431 147 A N 4.461 127.215 122.820 -0.109 0.000 2.342 147 A HA 0.864 5.184 4.320 0.001 0.000 0.323 147 A C -1.493 176.037 177.584 -0.089 0.000 1.125 147 A CA -0.525 51.505 52.037 -0.011 0.000 0.785 147 A CB 0.908 19.904 19.000 -0.007 0.000 1.221 147 A HN 0.779 nan 8.150 nan 0.000 0.463 148 W N 1.526 122.844 121.300 0.029 0.000 2.578 148 W HA 0.628 5.288 4.660 0.000 0.000 0.346 148 W C 0.046 176.595 176.519 0.051 0.000 1.075 148 W CA -0.260 57.119 57.345 0.055 0.000 1.233 148 W CB 1.721 31.229 29.460 0.080 0.000 1.358 148 W HN 0.454 nan 8.180 nan 0.000 0.574 149 K N 1.707 122.292 120.400 0.308 0.000 2.426 149 K HA 0.772 5.093 4.320 0.001 0.000 0.251 149 K C -1.185 175.448 176.600 0.055 0.000 0.941 149 K CA -1.129 55.244 56.287 0.142 0.000 0.808 149 K CB 2.178 34.707 32.500 0.049 0.000 1.265 149 K HN 0.472 nan 8.250 nan 0.000 0.432 150 A N 2.707 125.421 122.820 -0.176 0.000 2.258 150 A HA 0.468 4.788 4.320 0.001 0.000 0.316 150 A C -0.065 177.272 177.584 -0.412 0.000 1.279 150 A CA -0.166 51.450 52.037 -0.702 0.000 0.876 150 A CB 0.083 18.582 19.000 -0.834 0.000 1.170 150 A HN 0.848 nan 8.150 nan 0.000 0.520 151 D N 1.658 121.845 120.400 -0.355 0.000 3.927 151 D HA -0.227 4.414 4.640 0.001 0.000 0.142 151 D C 1.194 177.447 176.300 -0.078 0.000 0.830 151 D CA 2.335 56.261 54.000 -0.124 0.000 1.091 151 D CB -1.133 39.649 40.800 -0.029 0.000 0.495 151 D HN 0.556 nan 8.370 nan 0.000 0.489 152 S N -0.495 115.179 115.700 -0.044 0.000 2.556 152 S HA 0.263 4.733 4.470 0.001 0.000 0.216 152 S C 0.289 174.878 174.600 -0.017 0.000 0.970 152 S CA -0.055 58.130 58.200 -0.025 0.000 0.912 152 S CB 0.539 63.731 63.200 -0.014 0.000 0.790 152 S HN 0.282 nan 8.310 nan 0.000 0.504 153 S N 3.477 119.159 115.700 -0.029 0.000 2.489 153 S HA 0.450 4.921 4.470 0.001 0.000 0.291 153 S C -2.679 171.925 174.600 0.006 0.000 1.151 153 S CA -1.295 56.899 58.200 -0.009 0.000 1.082 153 S CB 1.132 64.329 63.200 -0.005 0.000 1.019 153 S HN 0.051 nan 8.310 nan 0.000 0.492 154 P HA 0.097 nan 4.420 nan 0.000 0.265 154 P C -1.130 176.213 177.300 0.072 0.000 1.193 154 P CA -0.161 62.975 63.100 0.061 0.000 0.765 154 P CB 0.290 32.021 31.700 0.052 0.000 0.823 155 V N 4.243 124.228 119.914 0.119 0.000 2.357 155 V HA 0.271 4.392 4.120 0.001 0.000 0.284 155 V C 1.280 177.437 176.094 0.104 0.000 1.018 155 V CA -0.169 62.198 62.300 0.112 0.000 0.841 155 V CB 1.330 33.248 31.823 0.158 0.000 0.991 155 V HN 0.566 nan 8.190 nan 0.000 0.437 156 K N 4.082 124.521 120.400 0.066 0.000 2.240 156 K HA 0.403 4.723 4.320 0.001 0.000 0.202 156 K C 1.015 177.631 176.600 0.026 0.000 1.053 156 K CA 0.661 56.983 56.287 0.058 0.000 0.973 156 K CB 0.338 32.868 32.500 0.050 0.000 0.924 156 K HN 0.767 nan 8.250 nan 0.000 0.477 157 A N 0.362 123.191 122.820 0.014 0.000 2.407 157 A HA 0.459 4.780 4.320 0.001 0.000 0.248 157 A C 0.852 178.410 177.584 -0.045 0.000 1.082 157 A CA 0.336 52.371 52.037 -0.004 0.000 0.785 157 A CB -0.221 18.784 19.000 0.007 0.000 1.020 157 A HN 0.697 nan 8.150 nan 0.000 0.489 158 G N 0.075 108.841 108.800 -0.056 0.000 2.148 158 G HA2 -0.143 3.817 3.960 0.001 0.000 0.254 158 G HA3 -0.143 3.817 3.960 0.001 0.000 0.254 158 G C 0.078 174.883 174.900 -0.159 0.000 0.981 158 G CA 0.220 45.259 45.100 -0.102 0.000 0.670 158 G HN 1.403 nan 8.290 nan 0.000 0.528 159 V N 0.394 120.234 119.914 -0.123 0.000 2.370 159 V HA 0.601 4.721 4.120 0.001 0.000 0.279 159 V C 0.197 176.292 176.094 0.001 0.000 1.029 159 V CA -0.332 61.895 62.300 -0.121 0.000 0.870 159 V CB 1.641 33.435 31.823 -0.050 0.000 0.984 159 V HN 0.360 nan 8.190 nan 0.000 0.451 160 E N 2.463 122.696 120.200 0.055 0.000 2.218 160 E HA 0.572 4.922 4.350 0.001 0.000 0.263 160 E C -0.978 175.749 176.600 0.211 0.000 0.879 160 E CA -0.377 56.085 56.400 0.103 0.000 0.762 160 E CB 2.038 31.765 29.700 0.045 0.000 1.166 160 E HN 0.718 nan 8.360 nan 0.000 0.415 161 T N 1.589 116.255 114.554 0.185 0.000 2.863 161 T HA 0.376 4.726 4.350 0.001 0.000 0.285 161 T C -0.035 174.766 174.700 0.168 0.000 1.009 161 T CA -0.904 61.321 62.100 0.209 0.000 0.989 161 T CB 1.492 70.471 68.868 0.185 0.000 1.004 161 T HN 0.521 nan 8.240 nan 0.000 0.455 162 T N -0.196 114.468 114.554 0.183 0.000 2.849 162 T HA 0.512 4.862 4.350 0.001 0.000 0.284 162 T C 0.725 175.511 174.700 0.142 0.000 1.004 162 T CA -0.834 61.358 62.100 0.153 0.000 1.021 162 T CB 0.437 69.405 68.868 0.167 0.000 1.013 162 T HN 0.700 nan 8.240 nan 0.000 0.527 163 T N 0.167 114.796 114.554 0.125 0.000 2.898 163 T HA 0.421 4.771 4.350 0.001 0.000 0.301 163 T C -2.482 172.320 174.700 0.171 0.000 1.049 163 T CA -1.375 60.803 62.100 0.130 0.000 1.095 163 T CB -0.070 68.861 68.868 0.105 0.000 0.976 163 T HN 0.612 nan 8.240 nan 0.000 0.539 164 P HA 0.314 nan 4.420 nan 0.000 0.280 164 P C -0.728 176.744 177.300 0.287 0.000 1.244 164 P CA -0.510 62.773 63.100 0.305 0.000 0.784 164 P CB 0.877 32.817 31.700 0.401 0.000 0.913 165 S N 1.557 117.384 115.700 0.212 0.000 2.536 165 S HA 0.448 4.918 4.470 0.001 0.000 0.298 165 S C -0.298 174.229 174.600 -0.123 0.000 1.083 165 S CA -1.073 57.184 58.200 0.094 0.000 0.995 165 S CB 1.649 64.875 63.200 0.042 0.000 1.058 165 S HN 0.323 nan 8.310 nan 0.000 0.488 166 K N 1.660 121.851 120.400 -0.349 0.000 2.416 166 K HA 0.111 4.432 4.320 0.001 0.000 0.283 166 K C 0.219 176.607 176.600 -0.352 0.000 1.037 166 K CA 0.017 55.890 56.287 -0.689 0.000 0.995 166 K CB 0.367 32.519 32.500 -0.580 0.000 0.938 166 K HN 0.661 nan 8.250 nan 0.000 0.475 167 Q N 1.112 120.710 119.800 -0.337 0.000 2.414 167 Q HA 0.128 4.469 4.340 0.001 0.000 0.206 167 Q C 0.319 176.226 176.000 -0.155 0.000 1.058 167 Q CA -0.541 55.147 55.803 -0.190 0.000 1.025 167 Q CB 0.811 29.452 28.738 -0.162 0.000 1.196 167 Q HN 0.630 nan 8.270 nan 0.000 0.586 171 N N 0.176 118.784 118.700 -0.152 0.000 2.857 171 N HA -0.186 4.555 4.740 0.001 0.000 0.242 171 N C -0.815 174.603 175.510 -0.154 0.000 0.983 171 N CA 1.394 54.341 53.050 -0.173 0.000 0.934 171 N CB -0.505 37.911 38.487 -0.119 0.000 1.115 171 N HN 0.528 nan 8.380 nan 0.000 0.593 172 K N -0.259 120.054 120.400 -0.146 0.000 2.209 172 K HA 0.466 4.786 4.320 0.001 0.000 0.238 172 K C -0.577 175.821 176.600 -0.336 0.000 1.028 172 K CA -0.173 56.086 56.287 -0.047 0.000 0.935 172 K CB 0.499 32.984 32.500 -0.025 0.000 1.162 172 K HN -0.016 nan 8.250 nan 0.000 0.485 173 Y N -0.726 119.269 120.300 -0.508 0.000 2.562 173 Y HA 0.562 5.113 4.550 0.001 0.000 0.343 173 Y C -0.315 175.028 175.900 -0.928 0.000 1.025 173 Y CA -0.870 56.778 58.100 -0.752 0.000 1.082 173 Y CB 2.219 40.071 38.460 -1.014 0.000 1.264 173 Y HN 0.613 nan 8.280 nan 0.000 0.478 174 A N 0.935 123.577 122.820 -0.297 0.000 2.454 174 A HA 0.987 5.307 4.320 0.001 0.000 0.302 174 A C -1.363 176.370 177.584 0.249 0.000 1.079 174 A CA -0.197 51.849 52.037 0.016 0.000 0.731 174 A CB 1.335 20.346 19.000 0.017 0.000 1.299 174 A HN 0.992 nan 8.150 nan 0.000 0.413 175 A N 0.326 123.368 122.820 0.371 0.000 2.583 175 A HA 0.958 5.278 4.320 0.001 0.000 0.289 175 A C -0.437 177.259 177.584 0.187 0.000 1.151 175 A CA 0.071 52.276 52.037 0.279 0.000 0.695 175 A CB 1.236 20.423 19.000 0.311 0.000 1.290 175 A HN 2.283 nan 8.150 nan 0.000 0.419 176 S N -0.508 115.294 115.700 0.170 0.000 2.536 176 S HA 0.786 5.256 4.470 0.001 0.000 0.271 176 S C -0.795 173.896 174.600 0.152 0.000 1.134 176 S CA -0.426 57.840 58.200 0.109 0.000 0.897 176 S CB 1.555 64.817 63.200 0.104 0.000 1.094 176 S HN 1.522 nan 8.310 nan 0.000 0.473 177 S N 1.082 116.826 115.700 0.074 0.000 2.532 177 S HA 0.726 5.196 4.470 0.001 0.000 0.299 177 S C -1.931 172.775 174.600 0.176 0.000 1.105 177 S CA -0.510 57.851 58.200 0.269 0.000 1.018 177 S CB 0.425 63.876 63.200 0.418 0.000 1.021 177 S HN 0.592 nan 8.310 nan 0.000 0.483 178 Y N 3.188 123.594 120.300 0.178 0.000 2.364 178 Y HA 0.627 5.178 4.550 0.001 0.000 0.340 178 Y C -0.302 175.423 175.900 -0.291 0.000 0.975 178 Y CA -0.985 57.111 58.100 -0.006 0.000 1.089 178 Y CB 1.517 39.959 38.460 -0.029 0.000 1.192 178 Y HN 0.519 nan 8.280 nan 0.000 0.454 179 L N 2.974 123.897 121.223 -0.501 0.000 2.298 179 L HA 0.608 4.948 4.340 0.001 0.000 0.284 179 L C -0.609 176.006 176.870 -0.426 0.000 1.013 179 L CA -0.250 54.136 54.840 -0.756 0.000 0.824 179 L CB 1.138 42.271 42.059 -1.543 0.000 1.221 179 L HN 0.518 nan 8.230 nan 0.000 0.418 180 S N 6.105 121.639 115.700 -0.277 0.000 2.457 180 S HA 0.798 5.268 4.470 0.001 0.000 0.289 180 S C -0.410 174.084 174.600 -0.176 0.000 1.163 180 S CA -0.428 57.657 58.200 -0.191 0.000 1.078 180 S CB 0.690 63.817 63.200 -0.122 0.000 0.987 180 S HN 0.552 nan 8.310 nan 0.000 0.482 181 L N 1.633 122.761 121.223 -0.158 0.000 2.359 181 L HA 0.599 4.939 4.340 0.001 0.000 0.256 181 L C 0.461 177.315 176.870 -0.027 0.000 1.026 181 L CA -1.161 53.630 54.840 -0.082 0.000 0.828 181 L CB 1.937 43.943 42.059 -0.087 0.000 1.406 181 L HN 0.602 nan 8.230 nan 0.000 0.413 182 T N -3.178 111.396 114.554 0.034 0.000 2.899 182 T HA 0.242 4.592 4.350 0.001 0.000 0.295 182 T C -2.102 172.660 174.700 0.105 0.000 1.033 182 T CA -1.475 60.657 62.100 0.054 0.000 1.084 182 T CB 1.182 70.088 68.868 0.064 0.000 0.979 182 T HN 0.339 nan 8.240 nan 0.000 0.532 183 P HA -0.065 nan 4.420 nan 0.000 0.218 183 P C 1.387 178.808 177.300 0.202 0.000 1.148 183 P CA 0.855 64.059 63.100 0.173 0.000 0.822 183 P CB 0.113 31.886 31.700 0.121 0.000 0.784 184 E N -0.152 120.129 120.200 0.134 0.000 2.106 184 E HA -0.229 4.122 4.350 0.001 0.000 0.192 184 E C 2.011 178.697 176.600 0.143 0.000 0.984 184 E CA 0.971 57.437 56.400 0.109 0.000 0.806 184 E CB -0.202 29.540 29.700 0.070 0.000 0.750 184 E HN 0.267 nan 8.360 nan 0.000 0.458 185 Q N -0.125 119.792 119.800 0.194 0.000 2.084 185 Q HA -0.182 4.158 4.340 0.001 0.000 0.202 185 Q C 1.925 178.218 176.000 0.487 0.000 0.978 185 Q CA 1.564 57.550 55.803 0.305 0.000 0.844 185 Q CB -0.379 28.526 28.738 0.278 0.000 0.898 185 Q HN 0.551 nan 8.270 nan 0.000 0.426 186 W N 1.699 123.108 121.300 0.182 0.000 2.355 186 W HA -0.219 4.441 4.660 0.001 0.000 0.309 186 W C 1.121 177.790 176.519 0.249 0.000 1.206 186 W CA 1.181 58.635 57.345 0.182 0.000 1.284 186 W CB 0.080 29.559 29.460 0.033 0.000 1.145 186 W HN 0.011 nan 8.180 nan 0.000 0.502 187 K N 0.347 120.759 120.400 0.020 0.000 2.418 187 K HA -0.076 4.244 4.320 0.001 0.000 0.195 187 K C 2.055 178.584 176.600 -0.118 0.000 1.035 187 K CA 1.193 57.367 56.287 -0.189 0.000 1.003 187 K CB -0.089 32.370 32.500 -0.069 0.000 0.793 187 K HN 0.067 nan 8.250 nan 0.000 0.494 188 S N -0.308 115.364 115.700 -0.047 0.000 2.562 188 S HA -0.003 4.468 4.470 0.001 0.000 0.221 188 S C 0.253 174.650 174.600 -0.339 0.000 0.975 188 S CA -0.139 57.961 58.200 -0.167 0.000 0.918 188 S CB -0.195 62.897 63.200 -0.181 0.000 0.772 188 S HN 0.218 nan 8.310 nan 0.000 0.531 189 H N 0.669 119.705 119.070 -0.056 0.000 2.533 189 H HA 0.495 5.052 4.556 0.001 0.000 0.343 189 H C 0.884 176.110 175.328 -0.170 0.000 1.160 189 H CA -0.782 55.189 56.048 -0.127 0.000 1.218 189 H CB 1.335 30.952 29.762 -0.242 0.000 1.566 189 H HN -0.007 nan 8.280 nan 0.000 0.522 190 K N 0.682 121.064 120.400 -0.030 0.000 2.155 190 K HA 0.023 4.343 4.320 0.001 0.000 0.203 190 K C 0.053 176.618 176.600 -0.058 0.000 1.052 190 K CA 1.069 57.320 56.287 -0.061 0.000 0.948 190 K CB 0.259 32.732 32.500 -0.045 0.000 0.728 190 K HN 0.600 nan 8.250 nan 0.000 0.448 191 S N -1.158 114.510 115.700 -0.053 0.000 2.595 191 S HA 0.443 4.914 4.470 0.001 0.000 0.270 191 S C -1.662 172.912 174.600 -0.044 0.000 1.145 191 S CA -1.128 57.082 58.200 0.018 0.000 0.825 191 S CB 0.758 63.975 63.200 0.029 0.000 1.107 191 S HN 0.075 nan 8.310 nan 0.000 0.461 192 Y N 0.307 120.719 120.300 0.186 0.000 2.499 192 Y HA 0.770 5.321 4.550 0.001 0.000 0.347 192 Y C 0.224 176.248 175.900 0.205 0.000 0.987 192 Y CA -0.440 57.800 58.100 0.232 0.000 1.044 192 Y CB 2.783 41.474 38.460 0.385 0.000 1.245 192 Y HN 0.893 nan 8.280 nan 0.000 0.461 193 S N 0.559 116.446 115.700 0.312 0.000 2.568 193 S HA 0.475 4.945 4.470 0.001 0.000 0.293 193 S C -1.492 173.070 174.600 -0.063 0.000 1.089 193 S CA -0.760 57.506 58.200 0.110 0.000 0.945 193 S CB 1.783 64.996 63.200 0.022 0.000 1.077 193 S HN 0.753 nan 8.310 nan 0.000 0.485 194 c N 3.022 121.384 118.600 -0.395 0.000 2.264 194 c HA 0.540 5.110 4.570 0.001 0.000 0.324 194 c C -0.577 173.228 174.090 -0.474 0.000 1.267 194 c CA -0.297 55.506 56.329 -0.877 0.000 1.618 194 c CB -0.749 41.087 42.510 -1.124 0.000 2.278 194 c HN 0.870 nan 8.230 nan 0.000 0.499 195 Q N 4.487 124.049 119.800 -0.397 0.000 2.325 195 Q HA 0.604 4.944 4.340 0.001 0.000 0.262 195 Q C -1.005 174.857 176.000 -0.231 0.000 0.968 195 Q CA -0.521 55.140 55.803 -0.236 0.000 0.877 195 Q CB 2.227 30.878 28.738 -0.145 0.000 1.253 195 Q HN 0.637 nan 8.270 nan 0.000 0.448 196 V N 2.404 122.202 119.914 -0.194 0.000 2.409 196 V HA 0.385 4.505 4.120 0.001 0.000 0.291 196 V C -0.249 175.766 176.094 -0.131 0.000 1.020 196 V CA -0.597 61.593 62.300 -0.183 0.000 0.848 196 V CB 1.819 33.515 31.823 -0.211 0.000 0.990 196 V HN 0.754 nan 8.190 nan 0.000 0.430 197 T N 4.678 119.162 114.554 -0.116 0.000 2.758 197 T HA 0.448 4.799 4.350 0.001 0.000 0.285 197 T C -0.662 174.005 174.700 -0.054 0.000 0.981 197 T CA -0.260 61.794 62.100 -0.077 0.000 0.965 197 T CB 0.358 69.183 68.868 -0.071 0.000 0.927 197 T HN 0.752 nan 8.240 nan 0.000 0.448 198 H N 2.977 121.963 119.070 -0.140 0.000 2.840 198 H HA 0.149 4.706 4.556 0.001 0.000 0.340 198 H C -0.333 174.948 175.328 -0.079 0.000 1.004 198 H CA -0.447 55.519 56.048 -0.138 0.000 1.288 198 H CB 0.946 30.610 29.762 -0.163 0.000 1.607 198 H HN 0.679 nan 8.280 nan 0.000 0.522 199 E N 2.902 122.792 120.200 -0.517 0.000 2.294 199 E HA -0.227 4.123 4.350 0.001 0.000 0.228 199 E C 0.633 177.133 176.600 -0.167 0.000 1.253 199 E CA 1.298 57.488 56.400 -0.350 0.000 0.716 199 E CB -1.570 27.890 29.700 -0.399 0.000 1.184 199 E HN 1.121 nan 8.360 nan 0.000 0.374 204 T N 3.747 118.281 114.554 -0.034 0.000 2.795 204 T HA 0.667 5.017 4.350 0.001 0.000 0.282 204 T C 0.038 174.709 174.700 -0.048 0.000 0.980 204 T CA -0.509 61.563 62.100 -0.047 0.000 1.012 204 T CB 1.159 69.997 68.868 -0.051 0.000 0.936 204 T HN 1.115 nan 8.240 nan 0.000 0.457 205 V N 1.156 121.031 119.914 -0.065 0.000 2.864 205 V HA 0.937 5.058 4.120 0.001 0.000 0.314 205 V C -0.744 175.294 176.094 -0.094 0.000 1.073 205 V CA -1.277 60.982 62.300 -0.067 0.000 0.956 205 V CB 1.873 33.660 31.823 -0.060 0.000 1.023 205 V HN 0.988 nan 8.190 nan 0.000 0.435 206 E N 2.304 122.452 120.200 -0.086 0.000 2.369 206 E HA 0.779 5.129 4.350 0.001 0.000 0.270 206 E C -1.439 175.102 176.600 -0.098 0.000 0.909 206 E CA -1.221 55.115 56.400 -0.107 0.000 0.775 206 E CB 2.501 32.148 29.700 -0.088 0.000 1.270 206 E HN 0.504 nan 8.360 nan 0.000 0.445 207 K N 0.877 121.205 120.400 -0.119 0.000 2.375 207 K HA 0.558 4.879 4.320 0.001 0.000 0.249 207 K C -1.079 175.487 176.600 -0.056 0.000 0.942 207 K CA -0.852 55.380 56.287 -0.093 0.000 0.806 207 K CB 2.259 34.685 32.500 -0.124 0.000 1.227 207 K HN 0.720 nan 8.250 nan 0.000 0.430 208 T N 0.552 115.102 114.554 -0.007 0.000 2.876 208 T HA 0.595 4.945 4.350 0.001 0.000 0.289 208 T C -0.352 174.412 174.700 0.106 0.000 1.014 208 T CA -0.795 61.340 62.100 0.058 0.000 0.986 208 T CB 1.630 70.525 68.868 0.046 0.000 1.021 208 T HN 0.385 nan 8.240 nan 0.000 0.458 209 V N -0.871 119.173 119.914 0.216 0.000 2.914 209 V HA 1.061 5.182 4.120 0.001 0.000 0.314 209 V C -0.674 175.628 176.094 0.347 0.000 1.084 209 V CA -1.346 61.130 62.300 0.294 0.000 0.963 209 V CB 1.456 33.500 31.823 0.369 0.000 1.025 209 V HN 1.184 nan 8.190 nan 0.000 0.432 210 A N 2.800 125.779 122.820 0.266 0.000 2.435 210 A HA 0.940 5.260 4.320 0.001 0.000 0.304 210 A C -2.169 175.378 177.584 -0.062 0.000 1.064 210 A CA -1.643 50.415 52.037 0.035 0.000 0.727 210 A CB 1.705 20.711 19.000 0.009 0.000 1.284 210 A HN 0.671 nan 8.150 nan 0.000 0.415 211 P HA 0.014 nan 4.420 nan 0.000 0.220 211 P C 0.277 177.540 177.300 -0.062 0.000 1.148 211 P CA 1.840 64.713 63.100 -0.378 0.000 0.803 211 P CB -0.180 31.072 31.700 -0.746 0.000 0.782 212 T N 0.000 114.511 114.554 -0.072 0.000 3.816 212 T HA 0.000 4.350 4.350 0.001 0.000 0.228 212 T CA 0.000 62.088 62.100 -0.019 0.000 1.349 212 T CB 0.000 68.887 68.868 0.031 0.000 0.612 212 T HN 0.000 nan 8.240 nan 0.000 0.658