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 1bq7_1_E DATA FIRST_RESID 2 DATA SEQUENCE QYEDGKQYTT LEKPVAGAPQ VLEFFSFFCP HCYQFEEVLH ISDNVKKKLP DATA SEQUENCE EGVKMTKYHV NFMGGDLGKD LTQAWAVAMA LGVEDKVTVP LFEGVQKTQT DATA SEQUENCE IRSASDIRDV FINAGIKGEE YDAAWNSFVV KSLVAQQEKA AADVQLRGVA DATA SEQUENCE AMFVNGKYQL NPQGMDTSNM DVFVQQYADT VKYLSE VARS RESID RESNAME ATOMNAME SS_SHIFT SHIFT RC_SHIFT HM_SHIFT EF_SHIFT SIGMA FORMAT %4d %4s %4s %9.3f %9.3f %9.3f %9.3f %9.3f %9.3f 2 Q HA 0.000 nan 4.340 nan 0.000 0.214 2 Q C 0.000 175.778 176.000 -0.370 0.000 1.003 2 Q CA 0.000 55.578 55.803 -0.376 0.000 1.022 2 Q CB 0.000 28.596 28.738 -0.237 0.000 1.108 3 Y N 1.222 121.396 120.300 -0.210 0.000 2.393 3 Y HA 0.410 4.960 4.550 0.000 0.000 0.338 3 Y C 0.334 176.256 175.900 0.036 0.000 1.029 3 Y CA 0.101 58.102 58.100 -0.166 0.000 1.239 3 Y CB 0.616 38.714 38.460 -0.603 0.000 1.170 3 Y HN 0.235 nan 8.280 nan 0.000 0.515 4 E N 1.814 122.122 120.200 0.181 0.000 2.266 4 E HA 0.147 4.497 4.350 0.000 0.000 0.268 4 E C -1.144 175.250 176.600 -0.343 0.000 0.879 4 E CA -1.096 55.318 56.400 0.024 0.000 0.762 4 E CB 1.925 31.607 29.700 -0.030 0.000 1.199 4 E HN 0.518 nan 8.360 nan 0.000 0.422 5 D N 0.835 120.975 120.400 -0.433 0.000 2.449 5 D HA 0.012 4.652 4.640 0.000 0.000 0.236 5 D C 1.014 177.063 176.300 -0.420 0.000 1.149 5 D CA 1.822 55.365 54.000 -0.761 0.000 0.878 5 D CB 0.927 41.587 40.800 -0.235 0.000 1.198 5 D HN 0.716 nan 8.370 nan 0.000 0.446 6 G N 3.171 111.742 108.800 -0.382 0.000 2.267 6 G HA2 -0.349 3.611 3.960 0.000 0.000 0.257 6 G HA3 -0.349 3.611 3.960 0.000 0.000 0.257 6 G C 1.090 175.905 174.900 -0.143 0.000 0.998 6 G CA 1.114 46.106 45.100 -0.180 0.000 0.620 6 G HN 0.610 nan 8.290 nan 0.000 0.529 7 K N 0.442 120.729 120.400 -0.188 0.000 2.564 7 K HA 0.225 4.545 4.320 0.000 0.000 0.204 7 K C 2.327 178.910 176.600 -0.029 0.000 1.073 7 K CA 1.259 57.500 56.287 -0.077 0.000 1.137 7 K CB -0.385 32.086 32.500 -0.048 0.000 1.490 7 K HN 0.259 nan 8.250 nan 0.000 0.466 8 Q N 0.451 120.277 119.800 0.042 0.000 2.282 8 Q HA 0.084 4.424 4.340 0.000 0.000 0.205 8 Q C -0.867 175.253 176.000 0.199 0.000 0.915 8 Q CA -0.138 55.742 55.803 0.128 0.000 0.949 8 Q CB -0.114 28.727 28.738 0.173 0.000 1.035 8 Q HN 0.506 nan 8.270 nan 0.000 0.484 9 Y N -2.757 117.554 120.300 0.019 0.000 2.717 9 Y HA 0.549 5.099 4.550 0.000 0.000 0.345 9 Y C -1.231 174.703 175.900 0.056 0.000 1.187 9 Y CA -0.890 57.221 58.100 0.018 0.000 1.128 9 Y CB 0.362 38.815 38.460 -0.013 0.000 1.360 9 Y HN 0.010 nan 8.280 nan 0.000 0.467 10 T N -0.812 113.816 114.554 0.124 0.000 2.916 10 T HA 0.823 5.173 4.350 0.000 0.000 0.292 10 T C -0.924 173.961 174.700 0.308 0.000 1.064 10 T CA -0.765 61.377 62.100 0.071 0.000 1.011 10 T CB 1.916 70.819 68.868 0.059 0.000 1.152 10 T HN 0.820 nan 8.240 nan 0.000 0.510 11 T N 1.986 116.695 114.554 0.259 0.000 2.855 11 T HA 0.544 4.894 4.350 0.000 0.000 0.281 11 T C -0.022 174.785 174.700 0.179 0.000 1.007 11 T CA -0.718 61.573 62.100 0.317 0.000 1.009 11 T CB 0.790 69.878 68.868 0.366 0.000 0.983 11 T HN 0.547 nan 8.240 nan 0.000 0.455 12 L N 3.163 124.470 121.223 0.140 0.000 2.410 12 L HA 0.227 4.567 4.340 0.000 0.000 0.273 12 L C 1.841 178.742 176.870 0.051 0.000 1.152 12 L CA -0.201 54.693 54.840 0.091 0.000 0.855 12 L CB 0.504 42.600 42.059 0.063 0.000 1.129 12 L HN 0.845 nan 8.230 nan 0.000 0.463 13 E N 2.696 122.922 120.200 0.044 0.000 2.511 13 E HA -0.077 4.273 4.350 0.000 0.000 0.196 13 E C 0.035 176.642 176.600 0.012 0.000 1.066 13 E CA 0.284 56.701 56.400 0.029 0.000 0.871 13 E CB 0.109 29.825 29.700 0.026 0.000 0.863 13 E HN 0.429 nan 8.360 nan 0.000 0.520 14 K N 1.060 121.462 120.400 0.004 0.000 3.098 14 K HA 0.270 4.590 4.320 0.000 0.000 0.170 14 K C -2.947 173.636 176.600 -0.027 0.000 1.106 14 K CA -2.140 54.140 56.287 -0.012 0.000 0.864 14 K CB 0.166 32.657 32.500 -0.015 0.000 1.047 14 K HN -0.153 nan 8.250 nan 0.000 0.609 15 P HA -0.062 nan 4.420 nan 0.000 0.261 15 P C -0.034 177.232 177.300 -0.057 0.000 1.173 15 P CA -0.136 62.926 63.100 -0.064 0.000 0.760 15 P CB 0.698 32.349 31.700 -0.082 0.000 0.783 16 V N 3.547 123.422 119.914 -0.065 0.000 2.461 16 V HA 0.344 4.464 4.120 0.000 0.000 0.275 16 V C 0.967 177.038 176.094 -0.039 0.000 1.047 16 V CA -0.366 61.902 62.300 -0.052 0.000 0.955 16 V CB 0.717 32.500 31.823 -0.066 0.000 0.988 16 V HN 0.747 nan 8.190 nan 0.000 0.471 17 A N 3.954 126.759 122.820 -0.026 0.000 2.316 17 A HA 0.659 4.979 4.320 0.000 0.000 0.284 17 A C 1.347 178.928 177.584 -0.005 0.000 1.115 17 A CA 0.329 52.356 52.037 -0.018 0.000 0.812 17 A CB 0.463 19.454 19.000 -0.015 0.000 1.064 17 A HN 2.002 nan 8.150 nan 0.000 0.489 18 G N -0.182 108.618 108.800 -0.001 0.000 2.184 18 G HA2 0.126 4.086 3.960 0.000 0.000 0.264 18 G HA3 0.126 4.086 3.960 0.000 0.000 0.264 18 G C 0.599 175.514 174.900 0.025 0.000 0.975 18 G CA 0.536 45.644 45.100 0.012 0.000 0.642 18 G HN 2.122 nan 8.290 nan 0.000 0.536 19 A N 0.496 123.327 122.820 0.019 0.000 2.371 19 A HA 0.696 5.016 4.320 0.000 0.000 0.257 19 A C -1.127 176.474 177.584 0.027 0.000 1.089 19 A CA -0.676 51.382 52.037 0.034 0.000 0.794 19 A CB 0.222 19.234 19.000 0.021 0.000 1.029 19 A HN 0.214 nan 8.150 nan 0.000 0.488 20 P HA 0.080 nan 4.420 nan 0.000 0.269 20 P C 0.693 177.997 177.300 0.008 0.000 1.215 20 P CA -0.206 62.896 63.100 0.003 0.000 0.780 20 P CB 0.477 32.150 31.700 -0.045 0.000 0.898 21 Q N 0.011 119.811 119.800 0.001 0.000 2.014 21 Q HA -0.090 4.250 4.340 0.000 0.000 0.207 21 Q C 0.023 176.034 176.000 0.019 0.000 0.993 21 Q CA 1.280 57.087 55.803 0.006 0.000 0.850 21 Q CB -0.203 28.533 28.738 -0.003 0.000 0.916 21 Q HN 0.258 nan 8.270 nan 0.000 0.417 22 V N 1.551 121.468 119.914 0.006 0.000 2.350 22 V HA 0.332 4.452 4.120 0.000 0.000 0.285 22 V C -0.616 175.473 176.094 -0.008 0.000 1.014 22 V CA -0.323 61.987 62.300 0.016 0.000 0.831 22 V CB 1.650 33.475 31.823 0.003 0.000 1.000 22 V HN 0.208 nan 8.190 nan 0.000 0.433 23 L N 4.623 125.872 121.223 0.043 0.000 2.349 23 L HA 0.648 4.988 4.340 0.000 0.000 0.278 23 L C -0.415 176.473 176.870 0.029 0.000 0.996 23 L CA -0.229 54.584 54.840 -0.044 0.000 0.825 23 L CB 1.937 44.025 42.059 0.048 0.000 1.243 23 L HN 0.771 nan 8.230 nan 0.000 0.412 24 E N 4.090 124.217 120.200 -0.122 0.000 2.187 24 E HA 0.448 4.798 4.350 0.000 0.000 0.268 24 E C -1.753 174.810 176.600 -0.060 0.000 0.896 24 E CA -0.598 55.817 56.400 0.025 0.000 0.766 24 E CB 1.597 31.329 29.700 0.054 0.000 1.142 24 E HN 0.373 nan 8.360 nan 0.000 0.408 25 F N 4.827 124.954 119.950 0.295 0.000 2.443 25 F HA 0.537 5.064 4.527 0.000 0.000 0.335 25 F C -0.108 175.860 175.800 0.280 0.000 1.104 25 F CA -0.548 57.636 58.000 0.306 0.000 1.013 25 F CB 1.005 40.198 39.000 0.321 0.000 1.136 25 F HN 0.448 nan 8.300 nan 0.000 0.470 26 F N -0.169 119.797 119.950 0.027 0.000 2.923 26 F HA 0.809 5.337 4.527 0.000 0.000 0.323 26 F C -1.215 174.334 175.800 -0.419 0.000 1.189 26 F CA -1.471 56.443 58.000 -0.143 0.000 0.930 26 F CB 1.491 40.380 39.000 -0.185 0.000 1.414 26 F HN 0.317 nan 8.300 nan 0.000 0.496 27 S N -0.179 115.264 115.700 -0.429 0.000 2.543 27 S HA 0.488 4.958 4.470 0.000 0.000 0.271 27 S C -0.699 173.742 174.600 -0.265 0.000 1.148 27 S CA -0.569 57.211 58.200 -0.699 0.000 0.914 27 S CB 0.566 63.606 63.200 -0.267 0.000 1.096 27 S HN 0.601 nan 8.310 nan 0.000 0.471 28 F N 2.771 122.651 119.950 -0.117 0.000 2.722 28 F HA 0.241 4.768 4.527 0.000 0.000 0.298 28 F C 0.885 176.593 175.800 -0.154 0.000 1.175 28 F CA 0.479 58.285 58.000 -0.324 0.000 1.462 28 F CB -0.197 38.539 39.000 -0.440 0.000 1.111 28 F HN 0.577 nan 8.300 nan 0.000 0.592 29 F N -1.527 118.560 119.950 0.229 0.000 2.678 29 F HA 0.205 4.732 4.527 0.000 0.000 0.305 29 F C 1.090 177.010 175.800 0.200 0.000 1.090 29 F CA -0.875 57.249 58.000 0.206 0.000 1.272 29 F CB -0.204 38.877 39.000 0.135 0.000 1.060 29 F HN -0.127 nan 8.300 nan 0.000 0.576 30 C N 2.613 122.144 119.300 0.385 0.000 2.285 30 C HA 0.397 4.857 4.460 0.000 0.000 0.335 30 C C -1.071 174.094 174.990 0.293 0.000 1.267 30 C CA -2.201 57.003 59.018 0.310 0.000 1.762 30 C CB 1.032 28.914 27.740 0.236 0.000 2.365 30 C HN 0.122 nan 8.230 nan 0.000 0.527 31 P HA -0.129 nan 4.420 nan 0.000 0.213 31 P C 0.989 178.249 177.300 -0.067 0.000 1.170 31 P CA 1.916 65.027 63.100 0.020 0.000 0.898 31 P CB -0.073 31.559 31.700 -0.112 0.000 0.787 32 H N -1.185 117.846 119.070 -0.064 0.000 2.353 32 H HA -0.133 4.423 4.556 0.000 0.000 0.298 32 H C 2.037 177.154 175.328 -0.353 0.000 1.103 32 H CA 1.683 57.587 56.048 -0.241 0.000 1.293 32 H CB -1.578 28.002 29.762 -0.304 0.000 1.372 32 H HN 0.177 nan 8.280 nan 0.000 0.501 33 C N -0.196 119.073 119.300 -0.052 0.000 2.419 33 C HA -0.129 4.331 4.460 0.000 0.000 0.281 33 C C 2.451 177.343 174.990 -0.165 0.000 1.336 33 C CA 0.525 59.528 59.018 -0.026 0.000 1.770 33 C CB -1.153 26.749 27.740 0.270 0.000 1.929 33 C HN 0.565 nan 8.230 nan 0.000 0.509 34 Y N 1.628 121.757 120.300 -0.285 0.000 2.184 34 Y HA -0.163 4.387 4.550 0.000 0.000 0.290 34 Y C 2.778 178.422 175.900 -0.426 0.000 1.129 34 Y CA 2.022 59.744 58.100 -0.629 0.000 1.144 34 Y CB -0.735 37.576 38.460 -0.248 0.000 0.995 34 Y HN 0.323 nan 8.280 nan 0.000 0.513 35 Q N -0.509 119.329 119.800 0.063 0.000 2.045 35 Q HA -0.243 4.097 4.340 0.000 0.000 0.206 35 Q C 2.103 178.121 176.000 0.030 0.000 0.991 35 Q CA 2.411 58.249 55.803 0.059 0.000 0.851 35 Q CB -0.492 28.286 28.738 0.066 0.000 0.911 35 Q HN 0.464 nan 8.270 nan 0.000 0.418 36 F N 1.170 120.983 119.950 -0.229 0.000 2.091 36 F HA -0.223 4.304 4.527 0.000 0.000 0.299 36 F C 2.555 178.159 175.800 -0.326 0.000 1.103 36 F CA 1.388 59.245 58.000 -0.237 0.000 1.228 36 F CB -0.673 38.221 39.000 -0.176 0.000 0.984 36 F HN 0.199 nan 8.300 nan 0.000 0.477 37 E N 0.055 120.105 120.200 -0.250 0.000 2.011 37 E HA -0.161 4.189 4.350 0.000 0.000 0.191 37 E C 2.256 178.546 176.600 -0.518 0.000 0.980 37 E CA 1.096 57.281 56.400 -0.359 0.000 0.814 37 E CB -0.471 28.936 29.700 -0.489 0.000 0.775 37 E HN 0.241 nan 8.360 nan 0.000 0.454 38 E N 0.229 120.045 120.200 -0.639 0.000 2.031 38 E HA -0.116 4.234 4.350 0.000 0.000 0.193 38 E C 2.075 178.308 176.600 -0.611 0.000 0.994 38 E CA 1.299 57.361 56.400 -0.565 0.000 0.800 38 E CB -0.112 29.213 29.700 -0.625 0.000 0.752 38 E HN 0.037 nan 8.360 nan 0.000 0.447 39 V N -0.319 119.328 119.914 -0.444 0.000 2.326 39 V HA -0.112 4.008 4.120 0.000 0.000 0.238 39 V C 2.166 178.034 176.094 -0.376 0.000 1.038 39 V CA 1.094 63.207 62.300 -0.312 0.000 1.032 39 V CB -0.462 31.285 31.823 -0.127 0.000 0.675 39 V HN 0.191 nan 8.190 nan 0.000 0.467 40 L N -0.595 120.440 121.223 -0.314 0.000 2.156 40 L HA 0.066 4.406 4.340 0.000 0.000 0.208 40 L C 1.168 177.952 176.870 -0.143 0.000 1.095 40 L CA 1.324 56.036 54.840 -0.214 0.000 0.770 40 L CB -0.993 40.899 42.059 -0.278 0.000 0.914 40 L HN 0.494 nan 8.230 nan 0.000 0.439 41 H N -1.979 117.019 119.070 -0.121 0.000 2.839 41 H HA -0.163 4.393 4.556 0.000 0.000 0.298 41 H C 1.598 176.857 175.328 -0.115 0.000 1.224 41 H CA 0.531 56.518 56.048 -0.101 0.000 1.144 41 H CB -1.422 28.298 29.762 -0.069 0.000 1.372 41 H HN 0.168 nan 8.280 nan 0.000 0.408 42 I N 0.204 120.694 120.570 -0.134 0.000 2.118 42 I HA -0.285 3.885 4.170 0.000 0.000 0.241 42 I C 2.335 178.434 176.117 -0.030 0.000 1.070 42 I CA 1.756 62.947 61.300 -0.182 0.000 1.327 42 I CB -0.982 36.749 38.000 -0.448 0.000 1.034 42 I HN 0.239 nan 8.210 nan 0.000 0.405 43 S N 0.941 116.638 115.700 -0.005 0.000 2.377 43 S HA -0.256 4.214 4.470 0.000 0.000 0.224 43 S C 1.637 176.258 174.600 0.034 0.000 1.042 43 S CA 1.921 60.137 58.200 0.026 0.000 1.086 43 S CB -0.518 62.690 63.200 0.014 0.000 0.995 43 S HN 0.447 nan 8.310 nan 0.000 0.428 44 D N 1.459 121.883 120.400 0.040 0.000 2.103 44 D HA -0.101 4.539 4.640 0.000 0.000 0.190 44 D C 1.873 178.184 176.300 0.019 0.000 0.997 44 D CA 0.997 55.013 54.000 0.027 0.000 0.833 44 D CB -0.741 40.067 40.800 0.014 0.000 0.961 44 D HN 0.292 nan 8.370 nan 0.000 0.447 45 N N 0.269 118.983 118.700 0.023 0.000 2.205 45 N HA -0.109 4.631 4.740 0.000 0.000 0.186 45 N C 1.969 177.494 175.510 0.025 0.000 1.015 45 N CA 0.506 53.567 53.050 0.019 0.000 0.862 45 N CB -0.098 38.400 38.487 0.018 0.000 0.986 45 N HN 0.105 nan 8.380 nan 0.000 0.429 46 V N 1.336 121.275 119.914 0.042 0.000 2.407 46 V HA -0.130 3.990 4.120 0.000 0.000 0.245 46 V C 2.432 178.539 176.094 0.023 0.000 1.041 46 V CA 1.226 63.553 62.300 0.046 0.000 1.040 46 V CB -0.339 31.538 31.823 0.089 0.000 0.671 46 V HN 0.260 nan 8.190 nan 0.000 0.455 47 K N 0.244 120.658 120.400 0.024 0.000 2.147 47 K HA -0.191 4.129 4.320 0.000 0.000 0.205 47 K C 2.077 178.683 176.600 0.009 0.000 1.049 47 K CA 1.370 57.667 56.287 0.016 0.000 0.936 47 K CB -0.033 32.479 32.500 0.020 0.000 0.722 47 K HN 0.385 nan 8.250 nan 0.000 0.446 48 K N 0.068 120.473 120.400 0.008 0.000 2.288 48 K HA -0.048 4.272 4.320 0.000 0.000 0.201 48 K C 1.328 177.929 176.600 0.001 0.000 1.048 48 K CA 0.917 57.206 56.287 0.003 0.000 0.956 48 K CB 0.231 32.731 32.500 -0.000 0.000 0.746 48 K HN 0.047 nan 8.250 nan 0.000 0.461 49 K N 0.335 120.735 120.400 0.001 0.000 2.358 49 K HA 0.189 4.509 4.320 0.000 0.000 0.200 49 K C -0.112 176.483 176.600 -0.008 0.000 1.030 49 K CA -0.133 56.153 56.287 -0.002 0.000 1.097 49 K CB 0.494 32.992 32.500 -0.003 0.000 0.862 49 K HN 0.041 nan 8.250 nan 0.000 0.534 50 L N 2.921 124.140 121.223 -0.007 0.000 2.380 50 L HA 0.160 4.500 4.340 0.000 0.000 0.273 50 L C -2.081 174.783 176.870 -0.010 0.000 1.138 50 L CA -1.897 52.936 54.840 -0.012 0.000 0.832 50 L CB 0.231 42.285 42.059 -0.009 0.000 1.124 50 L HN -0.161 nan 8.230 nan 0.000 0.454 51 P HA -0.030 nan 4.420 nan 0.000 0.268 51 P C -0.592 176.703 177.300 -0.008 0.000 1.208 51 P CA -0.304 62.789 63.100 -0.012 0.000 0.777 51 P CB 0.449 32.139 31.700 -0.017 0.000 0.875 52 E N 1.020 121.217 120.200 -0.006 0.000 2.465 52 E HA 0.255 4.605 4.350 0.000 0.000 0.260 52 E C 1.368 177.965 176.600 -0.005 0.000 0.980 52 E CA 1.842 58.240 56.400 -0.004 0.000 0.927 52 E CB -0.513 29.185 29.700 -0.003 0.000 0.934 52 E HN 0.647 nan 8.360 nan 0.000 0.459 53 G N 2.701 111.499 108.800 -0.003 0.000 2.399 53 G HA2 -0.277 3.683 3.960 0.000 0.000 0.216 53 G HA3 -0.277 3.683 3.960 0.000 0.000 0.216 53 G C -0.001 174.896 174.900 -0.004 0.000 1.096 53 G CA -0.168 44.930 45.100 -0.003 0.000 0.650 53 G HN 0.628 nan 8.290 nan 0.000 0.512 54 V N 2.791 122.701 119.914 -0.006 0.000 2.458 54 V HA 0.374 4.494 4.120 0.000 0.000 0.287 54 V C 0.734 176.824 176.094 -0.005 0.000 1.009 54 V CA 0.940 63.235 62.300 -0.008 0.000 1.091 54 V CB 1.110 32.925 31.823 -0.013 0.000 0.960 54 V HN 0.548 nan 8.190 nan 0.000 0.476 55 K N 4.579 124.976 120.400 -0.005 0.000 2.164 55 K HA 0.626 4.946 4.320 0.000 0.000 0.258 55 K C -0.375 176.218 176.600 -0.010 0.000 0.951 55 K CA -0.964 55.321 56.287 -0.004 0.000 0.844 55 K CB 1.508 34.008 32.500 -0.001 0.000 1.099 55 K HN 0.662 nan 8.250 nan 0.000 0.435 56 M N 2.408 122.004 119.600 -0.005 0.000 2.180 56 M HA 0.230 4.710 4.480 0.000 0.000 0.358 56 M C -1.249 175.034 176.300 -0.028 0.000 1.233 56 M CA 0.630 55.924 55.300 -0.010 0.000 1.114 56 M CB 1.461 34.067 32.600 0.010 0.000 1.594 56 M HN 0.467 nan 8.290 nan 0.000 0.467 57 T N 5.325 119.827 114.554 -0.086 0.000 2.824 57 T HA 0.489 4.839 4.350 0.000 0.000 0.282 57 T C -0.870 173.691 174.700 -0.231 0.000 0.993 57 T CA -0.878 61.117 62.100 -0.176 0.000 0.967 57 T CB 1.122 69.796 68.868 -0.324 0.000 0.960 57 T HN 0.599 nan 8.240 nan 0.000 0.441 58 K N 2.419 122.792 120.400 -0.046 0.000 2.274 58 K HA 0.540 4.860 4.320 0.000 0.000 0.262 58 K C -1.442 175.423 176.600 0.441 0.000 0.961 58 K CA -0.842 55.525 56.287 0.134 0.000 0.833 58 K CB 1.449 34.127 32.500 0.296 0.000 1.102 58 K HN 0.450 nan 8.250 nan 0.000 0.436 59 Y N 0.914 121.341 120.300 0.211 0.000 2.462 59 Y HA 0.233 4.783 4.550 0.000 0.000 0.346 59 Y C 0.234 176.161 175.900 0.046 0.000 0.976 59 Y CA -1.154 57.055 58.100 0.181 0.000 1.044 59 Y CB 1.259 39.679 38.460 -0.067 0.000 1.230 59 Y HN 0.512 nan 8.280 nan 0.000 0.455 60 H N 2.716 121.752 119.070 -0.057 0.000 2.481 60 H HA 0.613 5.169 4.556 0.000 0.000 0.339 60 H C -0.835 174.348 175.328 -0.242 0.000 1.131 60 H CA -0.441 55.270 56.048 -0.562 0.000 1.301 60 H CB 1.758 31.155 29.762 -0.609 0.000 1.476 60 H HN 0.564 nan 8.280 nan 0.000 0.529 61 V N 2.274 121.774 119.914 -0.690 0.000 2.850 61 V HA 0.287 4.407 4.120 0.000 0.000 0.315 61 V C 0.550 176.278 176.094 -0.610 0.000 1.064 61 V CA -0.932 60.978 62.300 -0.651 0.000 0.979 61 V CB 1.820 33.013 31.823 -1.050 0.000 1.039 61 V HN 0.730 nan 8.190 nan 0.000 0.452 62 N N 1.553 119.886 118.700 -0.612 0.000 2.305 62 N HA 0.080 4.820 4.740 0.000 0.000 0.179 62 N C 0.821 176.198 175.510 -0.222 0.000 1.019 62 N CA 1.098 53.992 53.050 -0.261 0.000 0.869 62 N CB -0.432 37.990 38.487 -0.109 0.000 1.000 62 N HN 0.893 nan 8.380 nan 0.000 0.431 63 F N 1.189 121.143 119.950 0.006 0.000 2.573 63 F HA 0.306 4.833 4.527 0.000 0.000 0.345 63 F C 0.176 175.958 175.800 -0.029 0.000 1.273 63 F CA 0.104 58.096 58.000 -0.015 0.000 1.190 63 F CB -0.955 38.031 39.000 -0.024 0.000 1.654 63 F HN -0.150 nan 8.300 nan 0.000 0.682 64 M N 1.912 121.541 119.600 0.048 0.000 2.391 64 M HA 0.291 4.771 4.480 0.000 0.000 0.228 64 M C 0.350 176.488 176.300 -0.269 0.000 0.898 64 M CA 0.225 55.483 55.300 -0.070 0.000 0.795 64 M CB 1.144 33.754 32.600 0.016 0.000 2.161 64 M HN 0.640 nan 8.290 nan 0.000 0.517 65 G N 1.620 110.115 108.800 -0.507 0.000 2.175 65 G HA2 -0.055 3.905 3.960 0.000 0.000 0.244 65 G HA3 -0.055 3.905 3.960 0.000 0.000 0.244 65 G C 0.879 175.683 174.900 -0.160 0.000 0.982 65 G CA 0.963 45.668 45.100 -0.658 0.000 0.641 65 G HN 1.994 nan 8.290 nan 0.000 0.527 66 G N 0.582 109.335 108.800 -0.077 0.000 2.698 66 G HA2 -0.450 3.510 3.960 0.000 0.000 0.337 66 G HA3 -0.450 3.510 3.960 0.000 0.000 0.337 66 G C 0.962 175.890 174.900 0.047 0.000 1.196 66 G CA 1.490 46.588 45.100 -0.002 0.000 0.965 66 G HN 0.778 nan 8.290 nan 0.000 0.550 67 D N 0.336 120.770 120.400 0.056 0.000 2.097 67 D HA 0.036 4.676 4.640 0.000 0.000 0.197 67 D C 2.617 178.998 176.300 0.135 0.000 0.984 67 D CA 1.086 55.136 54.000 0.085 0.000 0.826 67 D CB -0.369 40.473 40.800 0.071 0.000 0.973 67 D HN 0.288 nan 8.370 nan 0.000 0.460 68 L N 0.580 121.904 121.223 0.168 0.000 2.191 68 L HA -0.093 4.247 4.340 0.000 0.000 0.212 68 L C 2.233 179.312 176.870 0.348 0.000 1.103 68 L CA 1.176 56.173 54.840 0.262 0.000 0.769 68 L CB -0.481 41.802 42.059 0.373 0.000 0.908 68 L HN 0.095 nan 8.230 nan 0.000 0.438 69 G N -0.078 108.916 108.800 0.323 0.000 2.459 69 G HA2 -0.279 3.681 3.960 0.000 0.000 0.217 69 G HA3 -0.279 3.681 3.960 0.000 0.000 0.217 69 G C 1.631 176.674 174.900 0.239 0.000 1.183 69 G CA 0.669 45.978 45.100 0.349 0.000 0.776 69 G HN 0.314 nan 8.290 nan 0.000 0.552 70 K N 0.317 120.808 120.400 0.151 0.000 2.026 70 K HA -0.081 4.239 4.320 0.000 0.000 0.208 70 K C 2.215 178.884 176.600 0.115 0.000 1.048 70 K CA 1.389 57.738 56.287 0.103 0.000 0.929 70 K CB -0.193 32.352 32.500 0.076 0.000 0.713 70 K HN 0.125 nan 8.250 nan 0.000 0.439 71 D N 1.109 121.616 120.400 0.178 0.000 2.149 71 D HA -0.154 4.486 4.640 0.000 0.000 0.198 71 D C 1.915 178.351 176.300 0.228 0.000 0.990 71 D CA 1.027 55.193 54.000 0.277 0.000 0.839 71 D CB -0.195 40.769 40.800 0.274 0.000 0.948 71 D HN 0.130 nan 8.370 nan 0.000 0.460 72 L N 0.497 121.793 121.223 0.122 0.000 2.141 72 L HA -0.131 4.209 4.340 0.000 0.000 0.209 72 L C 2.411 179.162 176.870 -0.198 0.000 1.094 72 L CA 1.019 55.834 54.840 -0.042 0.000 0.763 72 L CB -0.394 41.607 42.059 -0.097 0.000 0.908 72 L HN 0.034 nan 8.230 nan 0.000 0.437 73 T N -1.401 113.080 114.554 -0.122 0.000 2.737 73 T HA -0.262 4.088 4.350 0.000 0.000 0.265 73 T C 1.809 176.501 174.700 -0.014 0.000 1.038 73 T CA 1.284 63.363 62.100 -0.035 0.000 1.144 73 T CB -0.122 68.801 68.868 0.092 0.000 0.866 73 T HN 0.318 nan 8.240 nan 0.000 0.434 74 Q N 0.595 120.318 119.800 -0.128 0.000 2.084 74 Q HA -0.076 4.264 4.340 0.000 0.000 0.202 74 Q C 2.488 178.304 176.000 -0.305 0.000 0.978 74 Q CA 1.394 56.965 55.803 -0.386 0.000 0.844 74 Q CB -0.306 27.940 28.738 -0.820 0.000 0.898 74 Q HN 0.540 nan 8.270 nan 0.000 0.426 75 A N 0.775 123.591 122.820 -0.008 0.000 1.908 75 A HA -0.229 4.091 4.320 0.000 0.000 0.218 75 A C 1.847 179.560 177.584 0.215 0.000 1.181 75 A CA 1.317 53.456 52.037 0.170 0.000 0.627 75 A CB -1.479 17.707 19.000 0.311 0.000 0.818 75 A HN 0.822 nan 8.150 nan 0.000 0.445 76 W N 0.557 121.892 121.300 0.058 0.000 2.338 76 W HA -0.209 4.451 4.660 0.000 0.000 0.304 76 W C 2.350 178.946 176.519 0.128 0.000 1.212 76 W CA 1.711 59.162 57.345 0.177 0.000 1.264 76 W CB -0.115 29.436 29.460 0.152 0.000 1.142 76 W HN 0.450 nan 8.180 nan 0.000 0.512 77 A N 0.109 122.923 122.820 -0.011 0.000 1.902 77 A HA -0.187 4.133 4.320 0.000 0.000 0.217 77 A C 1.979 179.451 177.584 -0.188 0.000 1.181 77 A CA 2.086 54.039 52.037 -0.140 0.000 0.623 77 A CB -1.148 17.759 19.000 -0.156 0.000 0.818 77 A HN 0.134 nan 8.150 nan 0.000 0.443 78 V N -0.164 119.634 119.914 -0.193 0.000 2.490 78 V HA -0.233 3.887 4.120 0.000 0.000 0.250 78 V C 3.005 179.065 176.094 -0.058 0.000 1.061 78 V CA 1.776 63.962 62.300 -0.190 0.000 1.064 78 V CB -1.197 30.429 31.823 -0.328 0.000 0.670 78 V HN 0.624 nan 8.190 nan 0.000 0.461 79 A N -0.370 122.451 122.820 0.002 0.000 1.877 79 A HA -0.230 4.090 4.320 0.000 0.000 0.216 79 A C 2.256 179.720 177.584 -0.200 0.000 1.186 79 A CA 2.176 54.237 52.037 0.039 0.000 0.620 79 A CB -0.462 18.442 19.000 -0.159 0.000 0.822 79 A HN 0.468 nan 8.150 nan 0.000 0.443 80 M N -0.642 118.730 119.600 -0.380 0.000 2.159 80 M HA -0.146 4.334 4.480 0.000 0.000 0.263 80 M C 2.515 178.739 176.300 -0.126 0.000 1.063 80 M CA 1.367 56.500 55.300 -0.279 0.000 1.110 80 M CB -0.451 31.992 32.600 -0.263 0.000 1.374 80 M HN 0.511 nan 8.290 nan 0.000 0.411 81 A N 0.361 123.116 122.820 -0.108 0.000 1.898 81 A HA -0.075 4.245 4.320 0.000 0.000 0.216 81 A C 1.981 179.546 177.584 -0.033 0.000 1.181 81 A CA 1.241 53.238 52.037 -0.066 0.000 0.620 81 A CB -0.684 18.267 19.000 -0.083 0.000 0.819 81 A HN 0.485 nan 8.150 nan 0.000 0.442 82 L N -1.401 119.815 121.223 -0.012 0.000 2.509 82 L HA 0.195 4.535 4.340 0.000 0.000 0.222 82 L C 1.607 178.490 176.870 0.021 0.000 1.123 82 L CA 0.485 55.342 54.840 0.028 0.000 0.856 82 L CB -0.311 41.804 42.059 0.094 0.000 0.985 82 L HN 0.570 nan 8.230 nan 0.000 0.456 83 G N 1.083 109.876 108.800 -0.011 0.000 2.176 83 G HA2 -0.260 3.700 3.960 0.000 0.000 0.252 83 G HA3 -0.260 3.700 3.960 0.000 0.000 0.252 83 G C 0.550 175.448 174.900 -0.003 0.000 1.024 83 G CA 0.399 45.489 45.100 -0.016 0.000 0.755 83 G HN 0.362 nan 8.290 nan 0.000 0.507 84 V N -3.112 116.805 119.914 0.005 0.000 2.982 84 V HA 0.556 4.676 4.120 0.000 0.000 0.368 84 V C 1.456 177.542 176.094 -0.014 0.000 1.350 84 V CA 0.791 63.096 62.300 0.009 0.000 1.251 84 V CB 0.258 32.101 31.823 0.033 0.000 1.284 84 V HN 0.291 nan 8.190 nan 0.000 0.533 85 E N 0.794 120.973 120.200 -0.035 0.000 2.058 85 E HA -0.189 4.161 4.350 0.000 0.000 0.194 85 E C 1.639 178.339 176.600 0.166 0.000 0.997 85 E CA 2.166 58.574 56.400 0.014 0.000 0.801 85 E CB -0.097 29.609 29.700 0.010 0.000 0.746 85 E HN 0.673 nan 8.360 nan 0.000 0.450 86 D N 0.623 121.089 120.400 0.110 0.000 2.117 86 D HA -0.156 4.484 4.640 0.000 0.000 0.197 86 D C 1.715 178.059 176.300 0.073 0.000 0.987 86 D CA 1.076 55.140 54.000 0.106 0.000 0.829 86 D CB -0.151 40.690 40.800 0.068 0.000 0.961 86 D HN 0.159 nan 8.370 nan 0.000 0.460 87 K N 0.444 120.859 120.400 0.025 0.000 2.097 87 K HA -0.097 4.223 4.320 0.000 0.000 0.206 87 K C 2.166 178.730 176.600 -0.059 0.000 1.049 87 K CA 1.161 57.436 56.287 -0.020 0.000 0.933 87 K CB 0.100 32.571 32.500 -0.048 0.000 0.717 87 K HN 0.178 nan 8.250 nan 0.000 0.442 88 V N -2.728 117.137 119.914 -0.081 0.000 3.644 88 V HA 0.030 4.150 4.120 0.000 0.000 0.267 88 V C 1.718 177.845 176.094 0.055 0.000 1.277 88 V CA 0.548 62.751 62.300 -0.161 0.000 1.096 88 V CB 0.059 31.546 31.823 -0.559 0.000 0.828 88 V HN 0.051 nan 8.190 nan 0.000 0.446 89 T N 1.838 116.554 114.554 0.270 0.000 2.544 89 T HA -0.226 4.124 4.350 0.000 0.000 0.264 89 T C 1.942 176.875 174.700 0.388 0.000 1.096 89 T CA 2.573 64.946 62.100 0.456 0.000 1.181 89 T CB -0.509 68.621 68.868 0.438 0.000 0.864 89 T HN 0.353 nan 8.240 nan 0.000 0.415 90 V N 2.539 122.616 119.914 0.272 0.000 2.231 90 V HA -0.168 3.952 4.120 0.000 0.000 0.248 90 V C -0.405 175.798 176.094 0.181 0.000 1.054 90 V CA 2.169 64.603 62.300 0.223 0.000 1.015 90 V CB -1.622 30.267 31.823 0.110 0.000 0.638 90 V HN 0.389 nan 8.190 nan 0.000 0.444 91 P HA -0.175 nan 4.420 nan 0.000 0.217 91 P C 1.882 179.179 177.300 -0.006 0.000 1.151 91 P CA 1.551 64.664 63.100 0.022 0.000 0.849 91 P CB -0.068 31.601 31.700 -0.052 0.000 0.787 92 L N -3.272 117.897 121.223 -0.090 0.000 2.109 92 L HA -0.134 4.206 4.340 0.000 0.000 0.207 92 L C 2.283 179.105 176.870 -0.080 0.000 1.086 92 L CA 1.157 55.809 54.840 -0.313 0.000 0.760 92 L CB -0.699 40.768 42.059 -0.986 0.000 0.910 92 L HN -0.069 nan 8.230 nan 0.000 0.437 93 F N 0.782 120.852 119.950 0.199 0.000 2.102 93 F HA -0.199 4.328 4.527 0.000 0.000 0.298 93 F C 2.565 178.575 175.800 0.351 0.000 1.105 93 F CA 1.450 59.651 58.000 0.335 0.000 1.239 93 F CB -0.312 38.770 39.000 0.137 0.000 0.991 93 F HN 0.087 nan 8.300 nan 0.000 0.474 94 E N -0.596 119.874 120.200 0.450 0.000 2.028 94 E HA -0.125 4.225 4.350 0.000 0.000 0.191 94 E C 2.586 179.299 176.600 0.189 0.000 0.988 94 E CA 0.962 57.568 56.400 0.343 0.000 0.799 94 E CB -0.829 29.007 29.700 0.226 0.000 0.755 94 E HN 0.438 nan 8.360 nan 0.000 0.447 95 G N 1.180 110.044 108.800 0.107 0.000 2.503 95 G HA2 -0.271 3.689 3.960 0.000 0.000 0.221 95 G HA3 -0.271 3.689 3.960 0.000 0.000 0.221 95 G C 1.701 176.623 174.900 0.037 0.000 1.131 95 G CA 1.187 46.311 45.100 0.040 0.000 0.756 95 G HN 0.129 nan 8.290 nan 0.000 0.572 96 V N -0.287 119.654 119.914 0.046 0.000 2.374 96 V HA -0.074 4.046 4.120 0.000 0.000 0.241 96 V C 2.696 178.848 176.094 0.096 0.000 1.034 96 V CA 1.911 64.220 62.300 0.015 0.000 1.037 96 V CB -0.378 31.370 31.823 -0.125 0.000 0.682 96 V HN 0.378 nan 8.190 nan 0.000 0.463 97 Q N -0.373 119.523 119.800 0.161 0.000 2.259 97 Q HA -0.003 4.337 4.340 0.000 0.000 0.201 97 Q C 2.114 178.116 176.000 0.004 0.000 0.938 97 Q CA 0.738 56.599 55.803 0.097 0.000 0.872 97 Q CB 0.272 29.059 28.738 0.081 0.000 0.971 97 Q HN 0.533 nan 8.270 nan 0.000 0.494 98 K N 0.735 121.164 120.400 0.048 0.000 2.057 98 K HA -0.058 4.262 4.320 0.000 0.000 0.209 98 K C 2.173 178.794 176.600 0.035 0.000 1.028 98 K CA 1.589 57.885 56.287 0.015 0.000 0.950 98 K CB -0.034 32.519 32.500 0.087 0.000 0.784 98 K HN 0.155 nan 8.250 nan 0.000 0.448 99 T N -0.693 113.896 114.554 0.059 0.000 3.072 99 T HA -0.046 4.304 4.350 0.000 0.000 0.266 99 T C 0.366 175.089 174.700 0.038 0.000 1.127 99 T CA 0.621 62.746 62.100 0.042 0.000 1.107 99 T CB -0.244 68.650 68.868 0.042 0.000 0.910 99 T HN 0.426 nan 8.240 nan 0.000 0.513 100 Q N 0.768 120.596 119.800 0.048 0.000 2.457 100 Q HA -0.211 4.129 4.340 0.000 0.000 0.283 100 Q C 1.016 177.041 176.000 0.041 0.000 1.234 100 Q CA 1.016 56.849 55.803 0.051 0.000 0.877 100 Q CB -2.483 26.284 28.738 0.049 0.000 1.250 100 Q HN 0.933 nan 8.270 nan 0.000 0.481 101 T N -3.402 111.171 114.554 0.031 0.000 3.057 101 T HA 0.205 4.555 4.350 0.000 0.000 0.254 101 T C 0.842 175.549 174.700 0.012 0.000 1.094 101 T CA -0.020 62.091 62.100 0.018 0.000 1.088 101 T CB 0.217 69.091 68.868 0.010 0.000 0.934 101 T HN 0.354 nan 8.240 nan 0.000 0.497 102 I N 2.962 123.539 120.570 0.011 0.000 2.260 102 I HA 0.307 4.477 4.170 0.000 0.000 0.297 102 I C 1.114 177.253 176.117 0.036 0.000 1.143 102 I CA -0.493 60.807 61.300 -0.000 0.000 1.271 102 I CB 0.488 38.463 38.000 -0.041 0.000 1.461 102 I HN 0.149 nan 8.210 nan 0.000 0.530 103 R N 3.220 123.744 120.500 0.040 0.000 2.365 103 R HA 0.217 4.557 4.340 0.000 0.000 0.223 103 R C 0.238 176.576 176.300 0.064 0.000 0.899 103 R CA 0.104 56.244 56.100 0.066 0.000 1.059 103 R CB 0.518 30.848 30.300 0.049 0.000 1.086 103 R HN 0.642 nan 8.270 nan 0.000 0.522 104 S N -1.652 114.071 115.700 0.039 0.000 2.643 104 S HA 0.519 4.989 4.470 0.000 0.000 0.270 104 S C 0.577 175.179 174.600 0.004 0.000 1.166 104 S CA -0.354 57.864 58.200 0.029 0.000 0.815 104 S CB 1.452 64.658 63.200 0.009 0.000 1.139 104 S HN -0.042 nan 8.310 nan 0.000 0.472 105 A N 1.381 124.194 122.820 -0.011 0.000 1.940 105 A HA 0.015 4.335 4.320 0.000 0.000 0.219 105 A C 2.120 179.630 177.584 -0.124 0.000 1.176 105 A CA 2.271 54.268 52.037 -0.066 0.000 0.631 105 A CB -1.567 17.367 19.000 -0.111 0.000 0.814 105 A HN 0.912 nan 8.150 nan 0.000 0.446 106 S N 0.375 116.012 115.700 -0.105 0.000 2.370 106 S HA -0.161 4.309 4.470 0.000 0.000 0.226 106 S C 1.567 176.103 174.600 -0.106 0.000 1.033 106 S CA 1.387 59.518 58.200 -0.116 0.000 1.011 106 S CB -0.435 62.715 63.200 -0.082 0.000 0.852 106 S HN 0.637 nan 8.310 nan 0.000 0.457 107 D N 1.608 121.966 120.400 -0.069 0.000 2.117 107 D HA -0.055 4.585 4.640 0.000 0.000 0.197 107 D C 1.902 178.163 176.300 -0.065 0.000 0.987 107 D CA 0.900 54.865 54.000 -0.058 0.000 0.829 107 D CB -0.390 40.391 40.800 -0.032 0.000 0.961 107 D HN 0.391 nan 8.370 nan 0.000 0.460 108 I N 0.728 121.265 120.570 -0.054 0.000 2.163 108 I HA -0.264 3.906 4.170 0.000 0.000 0.243 108 I C 2.703 178.798 176.117 -0.037 0.000 1.085 108 I CA 0.928 62.228 61.300 -0.000 0.000 1.347 108 I CB -0.370 37.665 38.000 0.058 0.000 1.044 108 I HN -0.074 nan 8.210 nan 0.000 0.408 109 R N 1.339 121.691 120.500 -0.247 0.000 2.094 109 R HA -0.233 4.107 4.340 0.000 0.000 0.239 109 R C 1.990 178.054 176.300 -0.394 0.000 1.137 109 R CA 2.272 57.996 56.100 -0.628 0.000 0.943 109 R CB -0.295 29.727 30.300 -0.463 0.000 0.850 109 R HN 0.344 nan 8.270 nan 0.000 0.433 110 D N -0.276 120.001 120.400 -0.205 0.000 2.182 110 D HA -0.133 4.507 4.640 0.000 0.000 0.201 110 D C 1.901 178.140 176.300 -0.103 0.000 0.986 110 D CA 1.316 55.236 54.000 -0.133 0.000 0.847 110 D CB 0.038 40.783 40.800 -0.092 0.000 0.942 110 D HN 0.163 nan 8.370 nan 0.000 0.467 111 V N 0.698 120.562 119.914 -0.085 0.000 2.343 111 V HA -0.238 3.882 4.120 0.000 0.000 0.247 111 V C 2.165 178.161 176.094 -0.162 0.000 1.051 111 V CA 1.321 63.555 62.300 -0.109 0.000 1.036 111 V CB -0.583 31.166 31.823 -0.124 0.000 0.654 111 V HN 0.063 nan 8.190 nan 0.000 0.451 112 F N -0.354 119.453 119.950 -0.238 0.000 2.186 112 F HA -0.075 4.452 4.527 0.000 0.000 0.299 112 F C 2.185 177.900 175.800 -0.143 0.000 1.090 112 F CA 1.332 59.225 58.000 -0.178 0.000 1.307 112 F CB -0.518 38.318 39.000 -0.273 0.000 1.019 112 F HN 0.054 nan 8.300 nan 0.000 0.489 113 I N -0.109 120.443 120.570 -0.030 0.000 2.179 113 I HA -0.330 3.841 4.170 0.000 0.000 0.242 113 I C 2.111 178.210 176.117 -0.029 0.000 1.088 113 I CA 1.332 62.614 61.300 -0.030 0.000 1.357 113 I CB -0.510 37.451 38.000 -0.065 0.000 1.051 113 I HN 0.171 nan 8.210 nan 0.000 0.409 114 N N 0.922 119.591 118.700 -0.051 0.000 2.381 114 N HA -0.069 4.671 4.740 0.000 0.000 0.182 114 N C 1.626 177.106 175.510 -0.049 0.000 1.025 114 N CA 1.183 54.206 53.050 -0.046 0.000 0.888 114 N CB 0.062 38.518 38.487 -0.052 0.000 0.965 114 N HN 0.315 nan 8.380 nan 0.000 0.438 115 A N -0.041 122.736 122.820 -0.071 0.000 2.238 115 A HA 0.339 4.659 4.320 0.000 0.000 0.208 115 A C 1.539 179.105 177.584 -0.031 0.000 1.177 115 A CA 1.014 53.005 52.037 -0.076 0.000 0.804 115 A CB -0.034 18.870 19.000 -0.160 0.000 0.823 115 A HN 0.327 nan 8.150 nan 0.000 0.482 116 G N -1.620 107.176 108.800 -0.007 0.000 2.211 116 G HA2 -0.145 3.815 3.960 0.000 0.000 0.201 116 G HA3 -0.145 3.815 3.960 0.000 0.000 0.201 116 G C -0.085 174.841 174.900 0.043 0.000 0.997 116 G CA -0.064 45.044 45.100 0.014 0.000 0.652 116 G HN 0.278 nan 8.290 nan 0.000 0.500 117 I N 2.434 123.049 120.570 0.076 0.000 2.416 117 I HA 0.308 4.478 4.170 0.000 0.000 0.288 117 I C 0.908 177.089 176.117 0.107 0.000 1.051 117 I CA -0.268 61.112 61.300 0.134 0.000 1.375 117 I CB 1.040 39.207 38.000 0.277 0.000 1.407 117 I HN 0.045 nan 8.210 nan 0.000 0.516 118 K N 4.445 124.900 120.400 0.093 0.000 2.382 118 K HA 0.155 4.475 4.320 0.000 0.000 0.275 118 K C 1.316 177.973 176.600 0.095 0.000 1.009 118 K CA 0.297 56.626 56.287 0.070 0.000 0.970 118 K CB 0.506 33.038 32.500 0.055 0.000 0.934 118 K HN 0.852 nan 8.250 nan 0.000 0.479 119 G N 3.104 111.942 108.800 0.063 0.000 2.514 119 G HA2 -0.356 3.605 3.960 0.000 0.000 0.217 119 G HA3 -0.356 3.605 3.960 0.000 0.000 0.217 119 G C 1.204 176.161 174.900 0.096 0.000 1.198 119 G CA 1.293 46.435 45.100 0.070 0.000 0.780 119 G HN 0.915 nan 8.290 nan 0.000 0.565 120 E N 0.390 120.625 120.200 0.058 0.000 2.136 120 E HA -0.278 4.072 4.350 0.000 0.000 0.202 120 E C 2.145 178.780 176.600 0.057 0.000 1.019 120 E CA 1.652 58.079 56.400 0.045 0.000 0.819 120 E CB -0.417 29.301 29.700 0.030 0.000 0.739 120 E HN 0.665 nan 8.360 nan 0.000 0.458 121 E N -0.097 120.148 120.200 0.075 0.000 2.112 121 E HA -0.184 4.166 4.350 0.000 0.000 0.190 121 E C 1.939 178.588 176.600 0.082 0.000 0.979 121 E CA 0.585 57.027 56.400 0.070 0.000 0.814 121 E CB -0.237 29.505 29.700 0.070 0.000 0.762 121 E HN 0.444 nan 8.360 nan 0.000 0.460 122 Y N 2.013 122.321 120.300 0.012 0.000 2.128 122 Y HA -0.262 4.288 4.550 0.000 0.000 0.284 122 Y C 1.722 177.623 175.900 0.002 0.000 1.154 122 Y CA 2.251 60.344 58.100 -0.011 0.000 1.149 122 Y CB -0.167 38.272 38.460 -0.035 0.000 0.976 122 Y HN 0.087 nan 8.280 nan 0.000 0.505 123 D N 0.374 120.800 120.400 0.045 0.000 2.104 123 D HA -0.226 4.414 4.640 0.000 0.000 0.194 123 D C 2.332 178.622 176.300 -0.016 0.000 0.994 123 D CA 1.591 55.577 54.000 -0.024 0.000 0.830 123 D CB -0.703 40.105 40.800 0.014 0.000 0.959 123 D HN 0.505 nan 8.370 nan 0.000 0.452 124 A N 1.528 124.343 122.820 -0.008 0.000 1.865 124 A HA -0.140 4.180 4.320 0.000 0.000 0.217 124 A C 2.405 179.965 177.584 -0.040 0.000 1.191 124 A CA 2.748 54.777 52.037 -0.013 0.000 0.623 124 A CB -0.915 18.084 19.000 -0.001 0.000 0.826 124 A HN 0.260 nan 8.150 nan 0.000 0.444 125 A N -1.433 121.345 122.820 -0.070 0.000 1.908 125 A HA -0.223 4.097 4.320 0.000 0.000 0.218 125 A C 2.091 179.580 177.584 -0.157 0.000 1.181 125 A CA 1.500 53.469 52.037 -0.113 0.000 0.627 125 A CB -1.016 17.904 19.000 -0.133 0.000 0.818 125 A HN 0.870 nan 8.150 nan 0.000 0.445 126 W N 1.222 122.279 121.300 -0.406 0.000 2.321 126 W HA -0.185 4.475 4.660 0.000 0.000 0.306 126 W C 0.938 177.297 176.519 -0.268 0.000 1.217 126 W CA 2.050 59.148 57.345 -0.411 0.000 1.257 126 W CB -0.285 28.876 29.460 -0.498 0.000 1.145 126 W HN 0.413 nan 8.180 nan 0.000 0.509 127 N N 0.744 119.415 118.700 -0.049 0.000 2.336 127 N HA -0.064 4.676 4.740 0.000 0.000 0.189 127 N C 0.733 176.094 175.510 -0.247 0.000 1.113 127 N CA 0.741 53.711 53.050 -0.133 0.000 0.858 127 N CB 0.096 38.559 38.487 -0.040 0.000 0.970 127 N HN -0.020 nan 8.380 nan 0.000 0.471 128 S N -0.292 115.285 115.700 -0.206 0.000 2.580 128 S HA 0.125 4.595 4.470 0.000 0.000 0.266 128 S C 1.110 175.572 174.600 -0.230 0.000 1.354 128 S CA -0.370 57.726 58.200 -0.172 0.000 1.008 128 S CB 0.342 63.492 63.200 -0.084 0.000 0.898 128 S HN 0.025 nan 8.310 nan 0.000 0.555 129 F N 0.729 120.633 119.950 -0.076 0.000 2.259 129 F HA 0.019 4.546 4.527 0.000 0.000 0.298 129 F C 2.430 178.179 175.800 -0.085 0.000 1.088 129 F CA 0.703 58.659 58.000 -0.075 0.000 1.358 129 F CB -0.676 38.292 39.000 -0.053 0.000 1.040 129 F HN 0.399 nan 8.300 nan 0.000 0.505 130 V N -0.669 119.304 119.914 0.098 0.000 2.255 130 V HA -0.301 3.819 4.120 0.000 0.000 0.247 130 V C 2.301 178.365 176.094 -0.050 0.000 1.051 130 V CA 1.755 64.067 62.300 0.020 0.000 1.018 130 V CB -1.006 30.816 31.823 -0.001 0.000 0.641 130 V HN 0.151 nan 8.190 nan 0.000 0.445 131 V N -0.533 119.312 119.914 -0.115 0.000 2.295 131 V HA -0.287 3.833 4.120 0.000 0.000 0.246 131 V C 2.497 178.470 176.094 -0.202 0.000 1.049 131 V CA 2.256 64.437 62.300 -0.198 0.000 1.024 131 V CB -0.706 30.932 31.823 -0.309 0.000 0.648 131 V HN 0.446 nan 8.190 nan 0.000 0.447 132 K N 0.352 120.637 120.400 -0.192 0.000 2.044 132 K HA -0.203 4.117 4.320 0.000 0.000 0.210 132 K C 2.563 179.108 176.600 -0.091 0.000 1.049 132 K CA 1.922 58.111 56.287 -0.163 0.000 0.927 132 K CB -0.695 31.717 32.500 -0.146 0.000 0.713 132 K HN 0.446 nan 8.250 nan 0.000 0.443 133 S N -0.345 115.332 115.700 -0.039 0.000 2.345 133 S HA -0.099 4.371 4.470 0.000 0.000 0.220 133 S C 1.792 176.356 174.600 -0.061 0.000 1.031 133 S CA 0.899 59.085 58.200 -0.024 0.000 0.996 133 S CB -0.341 62.864 63.200 0.007 0.000 0.882 133 S HN 0.196 nan 8.310 nan 0.000 0.445 134 L N 1.841 123.018 121.223 -0.076 0.000 2.081 134 L HA -0.057 4.284 4.340 0.000 0.000 0.212 134 L C 2.560 179.353 176.870 -0.128 0.000 1.080 134 L CA 1.378 56.161 54.840 -0.094 0.000 0.754 134 L CB -1.401 40.603 42.059 -0.092 0.000 0.893 134 L HN 0.246 nan 8.230 nan 0.000 0.433 135 V N -0.470 119.364 119.914 -0.133 0.000 2.237 135 V HA -0.284 3.836 4.120 0.000 0.000 0.245 135 V C 2.715 178.743 176.094 -0.111 0.000 1.046 135 V CA 1.627 63.850 62.300 -0.128 0.000 1.007 135 V CB -1.149 30.583 31.823 -0.151 0.000 0.638 135 V HN 0.513 nan 8.190 nan 0.000 0.445 136 A N -0.941 121.824 122.820 -0.091 0.000 1.948 136 A HA -0.352 3.968 4.320 0.000 0.000 0.220 136 A C 2.241 179.778 177.584 -0.077 0.000 1.177 136 A CA 2.384 54.382 52.037 -0.065 0.000 0.636 136 A CB -0.621 18.352 19.000 -0.044 0.000 0.815 136 A HN 0.645 nan 8.150 nan 0.000 0.449 137 Q N -0.744 118.991 119.800 -0.109 0.000 2.084 137 Q HA -0.254 4.086 4.340 0.000 0.000 0.202 137 Q C 2.257 178.097 176.000 -0.267 0.000 0.978 137 Q CA 1.878 57.596 55.803 -0.141 0.000 0.844 137 Q CB -0.151 28.504 28.738 -0.139 0.000 0.898 137 Q HN 0.824 nan 8.270 nan 0.000 0.426 138 Q N -0.011 119.566 119.800 -0.371 0.000 2.046 138 Q HA -0.175 4.165 4.340 0.000 0.000 0.200 138 Q C 1.937 177.873 176.000 -0.106 0.000 0.975 138 Q CA 1.461 56.993 55.803 -0.452 0.000 0.836 138 Q CB -0.002 28.565 28.738 -0.285 0.000 0.896 138 Q HN 0.461 nan 8.270 nan 0.000 0.428 139 E N 0.908 121.070 120.200 -0.064 0.000 2.118 139 E HA -0.216 4.134 4.350 0.000 0.000 0.195 139 E C 1.916 178.535 176.600 0.032 0.000 0.992 139 E CA 0.956 57.357 56.400 0.001 0.000 0.804 139 E CB -0.027 29.665 29.700 -0.012 0.000 0.741 139 E HN 0.208 nan 8.360 nan 0.000 0.458 140 K N 0.897 121.305 120.400 0.013 0.000 2.007 140 K HA -0.054 4.266 4.320 0.000 0.000 0.206 140 K C 2.238 178.883 176.600 0.075 0.000 1.047 140 K CA 0.989 57.295 56.287 0.031 0.000 0.937 140 K CB -0.119 32.391 32.500 0.016 0.000 0.718 140 K HN 0.054 nan 8.250 nan 0.000 0.438 141 A N 1.217 124.112 122.820 0.125 0.000 1.948 141 A HA -0.184 4.136 4.320 0.000 0.000 0.220 141 A C 2.308 180.083 177.584 0.318 0.000 1.177 141 A CA 2.096 54.293 52.037 0.266 0.000 0.636 141 A CB -0.862 18.392 19.000 0.424 0.000 0.815 141 A HN 0.530 nan 8.150 nan 0.000 0.449 142 A N -0.484 122.511 122.820 0.292 0.000 1.930 142 A HA 0.231 4.551 4.320 0.000 0.000 0.217 142 A C 2.470 180.014 177.584 -0.066 0.000 1.175 142 A CA 1.891 53.939 52.037 0.017 0.000 0.627 142 A CB -0.853 18.232 19.000 0.142 0.000 0.815 142 A HN 1.011 nan 8.150 nan 0.000 0.443 143 A N 0.183 123.011 122.820 0.013 0.000 1.872 143 A HA -0.127 4.193 4.320 0.000 0.000 0.214 143 A C 1.764 179.321 177.584 -0.046 0.000 1.187 143 A CA 1.699 53.729 52.037 -0.011 0.000 0.614 143 A CB -0.581 18.426 19.000 0.012 0.000 0.826 143 A HN 0.427 nan 8.150 nan 0.000 0.442 144 D N -0.058 120.323 120.400 -0.031 0.000 2.116 144 D HA -0.156 4.484 4.640 0.000 0.000 0.193 144 D C 1.935 178.166 176.300 -0.115 0.000 0.998 144 D CA 2.147 56.117 54.000 -0.049 0.000 0.836 144 D CB -0.587 40.204 40.800 -0.015 0.000 0.951 144 D HN 0.497 nan 8.370 nan 0.000 0.449 145 V N -1.743 118.045 119.914 -0.210 0.000 3.630 145 V HA 0.071 4.191 4.120 0.000 0.000 0.273 145 V C 0.159 176.103 176.094 -0.251 0.000 1.248 145 V CA 0.044 62.123 62.300 -0.369 0.000 1.170 145 V CB -1.039 30.235 31.823 -0.915 0.000 0.899 145 V HN 0.173 nan 8.190 nan 0.000 0.457 146 Q N -0.309 119.393 119.800 -0.163 0.000 2.443 146 Q HA -0.205 4.135 4.340 0.000 0.000 0.337 146 Q C -0.199 175.730 176.000 -0.120 0.000 1.401 146 Q CA 0.629 56.365 55.803 -0.111 0.000 0.943 146 Q CB -1.367 27.329 28.738 -0.070 0.000 1.177 146 Q HN 0.674 nan 8.270 nan 0.000 0.394 147 L N 0.758 121.877 121.223 -0.174 0.000 2.477 147 L HA 0.005 4.345 4.340 0.000 0.000 0.272 147 L C 1.263 177.986 176.870 -0.245 0.000 1.157 147 L CA 0.844 55.586 54.840 -0.163 0.000 0.889 147 L CB 0.554 42.469 42.059 -0.240 0.000 1.158 147 L HN 0.212 nan 8.230 nan 0.000 0.473 148 R N 3.271 123.651 120.500 -0.200 0.000 2.087 148 R HA 0.262 4.602 4.340 0.000 0.000 0.216 148 R C 0.707 176.791 176.300 -0.361 0.000 1.114 148 R CA 0.705 56.640 56.100 -0.274 0.000 1.002 148 R CB -0.232 29.983 30.300 -0.142 0.000 0.903 148 R HN 0.778 nan 8.270 nan 0.000 0.445 149 G N -0.540 108.150 108.800 -0.183 0.000 2.531 149 G HA2 0.247 4.207 3.960 0.000 0.000 0.313 149 G HA3 0.247 4.207 3.960 0.000 0.000 0.313 149 G C 0.554 175.538 174.900 0.140 0.000 1.238 149 G CA -0.574 44.474 45.100 -0.086 0.000 0.994 149 G HN 0.003 nan 8.290 nan 0.000 0.493 150 V N -0.394 119.663 119.914 0.238 0.000 2.788 150 V HA 0.402 4.522 4.120 0.000 0.000 0.251 150 V C 1.350 177.589 176.094 0.243 0.000 1.068 150 V CA 1.812 64.338 62.300 0.376 0.000 1.090 150 V CB -0.355 31.605 31.823 0.229 0.000 0.710 150 V HN 0.904 nan 8.190 nan 0.000 0.467 151 A N -0.800 122.118 122.820 0.165 0.000 2.413 151 A HA 0.954 5.274 4.320 0.000 0.000 0.307 151 A C -0.505 177.170 177.584 0.151 0.000 1.087 151 A CA 0.112 52.246 52.037 0.162 0.000 0.750 151 A CB 1.872 20.895 19.000 0.038 0.000 1.296 151 A HN 1.231 nan 8.150 nan 0.000 0.423 152 A N 0.748 123.695 122.820 0.210 0.000 2.549 152 A HA 0.594 4.914 4.320 0.000 0.000 0.297 152 A C -1.238 176.407 177.584 0.102 0.000 0.983 152 A CA 0.097 52.182 52.037 0.080 0.000 0.654 152 A CB 0.289 19.284 19.000 -0.009 0.000 1.319 152 A HN 1.896 nan 8.150 nan 0.000 0.428 153 M N 1.603 121.111 119.600 -0.153 0.000 2.204 153 M HA 0.761 5.241 4.480 0.000 0.000 0.293 153 M C -2.158 173.965 176.300 -0.296 0.000 0.994 153 M CA -0.411 54.856 55.300 -0.055 0.000 0.925 153 M CB 0.936 33.609 32.600 0.122 0.000 1.577 153 M HN 0.611 nan 8.290 nan 0.000 0.439 154 F N 3.649 123.719 119.950 0.199 0.000 2.480 154 F HA 0.702 5.229 4.527 0.000 0.000 0.329 154 F C -0.376 175.478 175.800 0.091 0.000 1.091 154 F CA -0.897 57.196 58.000 0.156 0.000 0.972 154 F CB 1.836 40.951 39.000 0.191 0.000 1.150 154 F HN 0.169 nan 8.300 nan 0.000 0.467 155 V N 2.977 123.039 119.914 0.248 0.000 2.448 155 V HA 0.292 4.412 4.120 0.000 0.000 0.295 155 V C -0.193 175.961 176.094 0.101 0.000 1.025 155 V CA -1.121 61.270 62.300 0.152 0.000 0.859 155 V CB 1.306 33.202 31.823 0.121 0.000 0.988 155 V HN 0.866 nan 8.190 nan 0.000 0.431 156 N N 3.787 122.517 118.700 0.050 0.000 2.725 156 N HA -0.218 4.522 4.740 0.000 0.000 0.249 156 N C 1.313 176.790 175.510 -0.056 0.000 1.103 156 N CA 1.372 54.415 53.050 -0.013 0.000 0.707 156 N CB -1.117 37.349 38.487 -0.036 0.000 1.043 156 N HN 1.500 nan 8.380 nan 0.000 0.553 157 G N -0.836 107.966 108.800 0.004 0.000 2.200 157 G HA2 -0.427 3.533 3.960 0.000 0.000 0.268 157 G HA3 -0.427 3.533 3.960 0.000 0.000 0.268 157 G C 1.053 175.892 174.900 -0.102 0.000 0.986 157 G CA 1.511 46.594 45.100 -0.027 0.000 0.677 157 G HN 0.580 nan 8.290 nan 0.000 0.532 158 K N -1.532 118.717 120.400 -0.253 0.000 2.225 158 K HA 0.274 4.594 4.320 0.000 0.000 0.204 158 K C 0.405 176.704 176.600 -0.502 0.000 1.047 158 K CA 0.681 56.632 56.287 -0.561 0.000 0.970 158 K CB 0.300 32.103 32.500 -1.162 0.000 0.939 158 K HN 0.432 nan 8.250 nan 0.000 0.472 159 Y N 0.587 120.964 120.300 0.128 0.000 2.528 159 Y HA 0.405 4.955 4.550 0.000 0.000 0.335 159 Y C -0.355 175.660 175.900 0.192 0.000 1.093 159 Y CA -1.189 57.004 58.100 0.155 0.000 1.134 159 Y CB 1.186 39.663 38.460 0.028 0.000 1.253 159 Y HN -0.116 nan 8.280 nan 0.000 0.478 160 Q N 2.287 122.273 119.800 0.309 0.000 2.310 160 Q HA 0.392 4.732 4.340 0.000 0.000 0.270 160 Q C -1.581 174.439 176.000 0.034 0.000 1.025 160 Q CA -0.803 55.008 55.803 0.013 0.000 0.772 160 Q CB 1.197 29.915 28.738 -0.033 0.000 1.253 160 Q HN 0.657 nan 8.270 nan 0.000 0.450 161 L N 3.470 124.657 121.223 -0.061 0.000 2.490 161 L HA 0.087 4.427 4.340 0.000 0.000 0.274 161 L C 0.100 176.997 176.870 0.045 0.000 1.201 161 L CA 0.623 55.440 54.840 -0.038 0.000 0.869 161 L CB 0.137 42.088 42.059 -0.181 0.000 1.123 161 L HN 0.745 nan 8.230 nan 0.000 0.484 162 N N 5.214 123.967 118.700 0.087 0.000 2.898 162 N HA 0.261 5.001 4.740 0.000 0.000 0.245 162 N C -1.566 174.053 175.510 0.182 0.000 1.185 162 N CA -1.673 51.449 53.050 0.118 0.000 0.879 162 N CB 1.045 39.581 38.487 0.081 0.000 1.157 162 N HN 0.249 nan 8.380 nan 0.000 0.503 163 P HA -0.193 nan 4.420 nan 0.000 0.219 163 P C 0.585 178.121 177.300 0.393 0.000 1.146 163 P CA 1.191 64.578 63.100 0.479 0.000 0.808 163 P CB 0.467 32.594 31.700 0.713 0.000 0.779 164 Q N -0.362 119.588 119.800 0.249 0.000 2.364 164 Q HA -0.023 4.317 4.340 0.000 0.000 0.209 164 Q C 1.852 177.942 176.000 0.151 0.000 0.977 164 Q CA 1.278 57.186 55.803 0.174 0.000 0.885 164 Q CB -0.556 28.247 28.738 0.109 0.000 0.941 164 Q HN 0.296 nan 8.270 nan 0.000 0.464 165 G N -0.287 108.602 108.800 0.148 0.000 3.820 165 G HA2 0.390 4.351 3.960 0.000 0.000 0.293 165 G HA3 0.390 4.351 3.960 0.000 0.000 0.293 165 G C -0.145 174.829 174.900 0.123 0.000 1.152 165 G CA -0.249 44.915 45.100 0.107 0.000 0.921 165 G HN 0.016 nan 8.290 nan 0.000 0.544 166 M N -0.615 119.097 119.600 0.187 0.000 2.761 166 M HA 0.307 4.787 4.480 0.000 0.000 0.305 166 M C -1.214 175.215 176.300 0.215 0.000 1.235 166 M CA -0.923 54.485 55.300 0.180 0.000 0.850 166 M CB 2.120 34.812 32.600 0.155 0.000 1.744 166 M HN -0.027 nan 8.290 nan 0.000 0.480 167 D N 0.814 121.321 120.400 0.177 0.000 2.342 167 D HA 0.087 4.727 4.640 0.000 0.000 0.260 167 D C 0.668 177.109 176.300 0.236 0.000 1.278 167 D CA 0.300 54.394 54.000 0.156 0.000 0.910 167 D CB 0.709 41.570 40.800 0.102 0.000 1.079 167 D HN 0.620 nan 8.370 nan 0.000 0.496 168 T N -0.557 114.102 114.554 0.175 0.000 3.086 168 T HA -0.024 4.326 4.350 0.000 0.000 0.250 168 T C 1.834 176.553 174.700 0.031 0.000 1.074 168 T CA 0.244 62.402 62.100 0.096 0.000 0.988 168 T CB -0.068 68.813 68.868 0.022 0.000 0.988 168 T HN 0.303 nan 8.240 nan 0.000 0.530 169 S N 1.732 117.460 115.700 0.047 0.000 2.419 169 S HA -0.044 4.426 4.470 0.000 0.000 0.233 169 S C 0.922 175.535 174.600 0.022 0.000 1.016 169 S CA 0.359 58.574 58.200 0.025 0.000 0.974 169 S CB -0.462 62.755 63.200 0.028 0.000 0.786 169 S HN 0.546 nan 8.310 nan 0.000 0.492 170 N N -0.298 118.427 118.700 0.042 0.000 2.461 170 N HA 0.344 5.085 4.740 0.000 0.000 0.284 170 N C 0.159 175.706 175.510 0.062 0.000 1.049 170 N CA -0.422 52.652 53.050 0.039 0.000 0.889 170 N CB 1.545 40.057 38.487 0.041 0.000 1.365 170 N HN -0.008 nan 8.380 nan 0.000 0.499 171 M N 1.964 121.582 119.600 0.030 0.000 2.108 171 M HA -0.086 4.394 4.480 0.000 0.000 0.261 171 M C 0.951 177.308 176.300 0.096 0.000 1.066 171 M CA 1.601 56.923 55.300 0.037 0.000 1.107 171 M CB -0.150 32.439 32.600 -0.018 0.000 1.356 171 M HN 0.497 nan 8.290 nan 0.000 0.406 172 D N -0.965 119.474 120.400 0.064 0.000 2.309 172 D HA -0.092 4.548 4.640 0.000 0.000 0.212 172 D C 2.018 178.362 176.300 0.073 0.000 0.968 172 D CA 0.981 55.018 54.000 0.061 0.000 0.882 172 D CB 0.001 40.824 40.800 0.038 0.000 0.918 172 D HN 0.241 nan 8.370 nan 0.000 0.503 173 V N 0.458 120.427 119.914 0.093 0.000 2.426 173 V HA -0.126 3.994 4.120 0.000 0.000 0.242 173 V C 2.043 178.213 176.094 0.128 0.000 1.036 173 V CA 0.682 63.035 62.300 0.087 0.000 1.044 173 V CB -0.513 31.358 31.823 0.080 0.000 0.688 173 V HN 0.061 nan 8.190 nan 0.000 0.462 174 F N 1.200 121.156 119.950 0.009 0.000 2.069 174 F HA -0.224 4.303 4.527 0.000 0.000 0.298 174 F C 2.239 178.045 175.800 0.010 0.000 1.113 174 F CA 2.171 60.181 58.000 0.017 0.000 1.214 174 F CB -0.487 38.506 39.000 -0.011 0.000 0.978 174 F HN -0.046 nan 8.300 nan 0.000 0.474 175 V N 0.771 120.804 119.914 0.199 0.000 2.252 175 V HA -0.355 3.765 4.120 0.000 0.000 0.249 175 V C 2.544 178.617 176.094 -0.035 0.000 1.056 175 V CA 2.232 64.537 62.300 0.008 0.000 1.022 175 V CB -0.863 30.984 31.823 0.041 0.000 0.641 175 V HN 0.420 nan 8.190 nan 0.000 0.445 176 Q N -0.451 119.350 119.800 0.003 0.000 2.050 176 Q HA -0.269 4.071 4.340 0.000 0.000 0.202 176 Q C 2.275 178.270 176.000 -0.009 0.000 0.980 176 Q CA 2.024 57.830 55.803 0.004 0.000 0.840 176 Q CB -0.467 28.280 28.738 0.016 0.000 0.898 176 Q HN 0.751 nan 8.270 nan 0.000 0.424 177 Q N -0.571 119.214 119.800 -0.024 0.000 2.096 177 Q HA -0.218 4.122 4.340 0.000 0.000 0.204 177 Q C 1.931 177.884 176.000 -0.078 0.000 0.982 177 Q CA 1.486 57.278 55.803 -0.020 0.000 0.850 177 Q CB -0.151 28.573 28.738 -0.023 0.000 0.901 177 Q HN 0.378 nan 8.270 nan 0.000 0.422 178 Y N -0.041 120.047 120.300 -0.353 0.000 2.109 178 Y HA -0.198 4.352 4.550 0.000 0.000 0.285 178 Y C 2.148 177.916 175.900 -0.221 0.000 1.131 178 Y CA 1.708 59.572 58.100 -0.394 0.000 1.121 178 Y CB -0.616 37.436 38.460 -0.680 0.000 0.987 178 Y HN 0.197 nan 8.280 nan 0.000 0.495 179 A N 0.150 123.007 122.820 0.061 0.000 1.958 179 A HA -0.267 4.053 4.320 0.000 0.000 0.221 179 A C 1.899 179.443 177.584 -0.067 0.000 1.178 179 A CA 2.304 54.354 52.037 0.022 0.000 0.642 179 A CB -0.917 18.102 19.000 0.031 0.000 0.816 179 A HN 0.597 nan 8.150 nan 0.000 0.453 180 D N -0.934 119.426 120.400 -0.067 0.000 2.123 180 D HA -0.065 4.575 4.640 0.000 0.000 0.200 180 D C 2.039 178.204 176.300 -0.225 0.000 0.976 180 D CA 1.761 55.721 54.000 -0.066 0.000 0.831 180 D CB -0.650 40.183 40.800 0.055 0.000 0.974 180 D HN 0.406 nan 8.370 nan 0.000 0.469 181 T N 0.536 114.886 114.554 -0.339 0.000 2.833 181 T HA -0.086 4.264 4.350 0.000 0.000 0.269 181 T C 2.189 176.665 174.700 -0.373 0.000 1.054 181 T CA 0.559 62.346 62.100 -0.520 0.000 1.135 181 T CB -0.162 68.458 68.868 -0.413 0.000 0.869 181 T HN -0.027 nan 8.240 nan 0.000 0.466 182 V N 1.500 121.222 119.914 -0.321 0.000 2.244 182 V HA -0.155 3.965 4.120 0.000 0.000 0.244 182 V C 2.513 178.504 176.094 -0.171 0.000 1.042 182 V CA 1.746 63.906 62.300 -0.233 0.000 1.006 182 V CB -0.539 31.179 31.823 -0.176 0.000 0.641 182 V HN 0.431 nan 8.190 nan 0.000 0.446 183 K N -0.571 119.753 120.400 -0.128 0.000 2.074 183 K HA -0.292 4.028 4.320 0.000 0.000 0.209 183 K C 2.274 178.816 176.600 -0.097 0.000 1.048 183 K CA 2.386 58.623 56.287 -0.085 0.000 0.926 183 K CB -0.467 32.007 32.500 -0.044 0.000 0.713 183 K HN 0.553 nan 8.250 nan 0.000 0.444 184 Y N 1.272 121.397 120.300 -0.292 0.000 2.114 184 Y HA -0.158 4.392 4.550 -0.000 0.000 0.284 184 Y C 1.659 177.346 175.900 -0.354 0.000 1.143 184 Y CA 1.643 59.538 58.100 -0.340 0.000 1.135 184 Y CB -0.296 37.785 38.460 -0.632 0.000 0.980 184 Y HN 0.015 nan 8.280 nan 0.000 0.499 185 L N 0.584 121.474 121.223 -0.555 0.000 2.362 185 L HA -0.106 4.234 4.340 0.000 0.000 0.219 185 L C 1.909 178.586 176.870 -0.322 0.000 1.134 185 L CA 1.164 55.600 54.840 -0.673 0.000 0.807 185 L CB -0.698 41.030 42.059 -0.553 0.000 0.927 185 L HN 0.397 nan 8.230 nan 0.000 0.447 186 S N -0.408 115.162 115.700 -0.218 0.000 2.859 186 S HA 0.133 4.603 4.470 0.000 0.000 0.245 186 S C 0.229 174.762 174.600 -0.111 0.000 1.008 186 S CA -0.547 57.587 58.200 -0.110 0.000 1.089 186 S CB -0.596 62.558 63.200 -0.076 0.000 0.798 186 S HN 0.595 nan 8.310 nan 0.000 0.477 187 E N 0.000 120.098 120.200 -0.171 0.000 2.725 187 E HA 0.000 4.350 4.350 0.000 0.000 0.291 187 E CA 0.000 56.314 56.400 -0.143 0.000 0.976 187 E CB 0.000 29.627 29.700 -0.123 0.000 0.812 187 E HN 0.000 nan 8.360 nan 0.000 0.440