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 3i57_1_A DATA FIRST_RESID 1 DATA SEQUENCE MQKVHVQYID GETDQMLRQD DLDGYTDETI PYSTAEGIKK FEGDGYELFK DATA SEQUENCE DNFPAGEKFD NDDTNDQFYT VIFKHHRENV DPNHSSADGT KGTKTLTETV DATA SEQUENCE HYKYANGTKA AEDQTAQVTF TRNGVLDDVT GIVAWGKWNE ASQSYKALTS DATA SEQUENCE PTIAGYAPSE AVVKRSSNSD AEQGPTLTVI YTAD VARS RESID RESNAME ATOMNAME SS_SHIFT SHIFT RC_SHIFT HM_SHIFT EF_SHIFT SIGMA FORMAT %4d %4s %4s %9.3f %9.3f %9.3f %9.3f %9.3f %9.3f 1 M HA 0.000 nan 4.480 nan 0.000 0.227 1 M C 0.000 176.213 176.300 -0.144 0.000 1.140 1 M CA 0.000 55.197 55.300 -0.172 0.000 0.988 1 M CB 0.000 32.464 32.600 -0.226 0.000 1.302 2 Q N 2.063 121.731 119.800 -0.220 0.000 2.248 2 Q HA 0.704 5.050 4.340 0.010 0.000 0.263 2 Q C -1.212 174.739 176.000 -0.081 0.000 1.007 2 Q CA -0.606 55.148 55.803 -0.081 0.000 0.877 2 Q CB 2.055 30.830 28.738 0.061 0.000 1.315 2 Q HN 0.607 nan 8.270 nan 0.000 0.454 3 K N 0.302 120.695 120.400 -0.013 0.000 2.371 3 K HA 0.720 5.046 4.320 0.010 0.000 0.251 3 K C -1.071 175.373 176.600 -0.261 0.000 0.934 3 K CA -0.707 55.503 56.287 -0.128 0.000 0.798 3 K CB 2.315 34.695 32.500 -0.201 0.000 1.204 3 K HN 0.218 nan 8.250 nan 0.000 0.427 4 V N 2.605 122.288 119.914 -0.385 0.000 2.789 4 V HA 0.382 4.508 4.120 0.010 0.000 0.311 4 V C -1.033 174.603 176.094 -0.763 0.000 1.073 4 V CA -0.896 61.131 62.300 -0.454 0.000 0.921 4 V CB 1.971 33.699 31.823 -0.158 0.000 1.009 4 V HN 0.752 nan 8.190 nan 0.000 0.426 5 H N 2.612 121.497 119.070 -0.309 0.000 2.744 5 H HA 0.551 5.113 4.556 0.010 0.000 0.339 5 H C -1.191 174.065 175.328 -0.120 0.000 1.004 5 H CA -0.478 55.424 56.048 -0.245 0.000 1.257 5 H CB 2.166 31.711 29.762 -0.362 0.000 1.552 5 H HN 0.359 nan 8.280 nan 0.000 0.522 6 V N 4.132 124.021 119.914 -0.042 0.000 2.370 6 V HA 0.210 4.336 4.120 0.010 0.000 0.283 6 V C -0.043 176.048 176.094 -0.006 0.000 1.023 6 V CA -0.667 61.583 62.300 -0.083 0.000 0.857 6 V CB 1.628 33.219 31.823 -0.387 0.000 0.985 6 V HN 0.683 nan 8.190 nan 0.000 0.443 7 Q N 3.886 123.662 119.800 -0.040 0.000 2.333 7 Q HA 0.505 4.851 4.340 0.010 0.000 0.265 7 Q C -1.596 174.328 176.000 -0.127 0.000 0.989 7 Q CA -0.534 55.284 55.803 0.024 0.000 0.842 7 Q CB 2.133 30.918 28.738 0.080 0.000 1.262 7 Q HN 0.695 nan 8.270 nan 0.000 0.451 8 Y N 2.697 123.037 120.300 0.066 0.000 2.350 8 Y HA 0.303 4.858 4.550 0.010 0.000 0.340 8 Y C -0.049 175.780 175.900 -0.120 0.000 1.006 8 Y CA -0.544 57.560 58.100 0.008 0.000 1.166 8 Y CB 0.698 39.110 38.460 -0.079 0.000 1.168 8 Y HN 0.407 nan 8.280 nan 0.000 0.502 9 I N 3.325 123.930 120.570 0.058 0.000 2.509 9 I HA 0.138 4.314 4.170 0.010 0.000 0.293 9 I C -0.473 175.667 176.117 0.039 0.000 1.020 9 I CA -1.224 60.084 61.300 0.013 0.000 1.088 9 I CB 1.847 39.862 38.000 0.026 0.000 1.267 9 I HN 0.537 nan 8.210 nan 0.000 0.430 10 D N 4.386 124.779 120.400 -0.012 0.000 2.365 10 D HA 0.246 4.892 4.640 0.010 0.000 0.237 10 D C 1.135 177.504 176.300 0.116 0.000 1.190 10 D CA -0.123 53.948 54.000 0.119 0.000 0.867 10 D CB 1.406 42.343 40.800 0.228 0.000 1.050 10 D HN 0.768 nan 8.370 nan 0.000 0.491 11 G N 3.237 112.102 108.800 0.108 0.000 2.848 11 G HA2 -0.118 3.847 3.960 0.010 0.000 0.208 11 G HA3 -0.118 3.847 3.960 0.010 0.000 0.208 11 G C 1.084 175.945 174.900 -0.065 0.000 1.152 11 G CA 0.058 45.157 45.100 -0.002 0.000 0.789 11 G HN 0.531 nan 8.290 nan 0.000 0.531 12 E N -0.060 120.118 120.200 -0.038 0.000 2.190 12 E HA -0.050 4.306 4.350 0.010 0.000 0.191 12 E C 2.301 178.847 176.600 -0.089 0.000 0.978 12 E CA 1.290 57.601 56.400 -0.147 0.000 0.839 12 E CB 0.171 29.640 29.700 -0.385 0.000 0.787 12 E HN 0.497 nan 8.360 nan 0.000 0.473 13 T N -1.935 112.621 114.554 0.003 0.000 3.054 13 T HA 0.059 4.415 4.350 0.010 0.000 0.255 13 T C -0.029 174.683 174.700 0.020 0.000 1.035 13 T CA -0.307 61.807 62.100 0.023 0.000 0.941 13 T CB 0.132 69.053 68.868 0.089 0.000 1.026 13 T HN -0.178 nan 8.240 nan 0.000 0.533 14 D N 1.605 122.013 120.400 0.012 0.000 2.802 14 D HA -0.134 4.512 4.640 0.010 0.000 0.229 14 D C -0.210 176.099 176.300 0.015 0.000 1.203 14 D CA 1.080 55.084 54.000 0.006 0.000 0.712 14 D CB -0.989 39.806 40.800 -0.009 0.000 0.973 14 D HN 0.741 nan 8.370 nan 0.000 0.407 15 Q N 0.124 119.941 119.800 0.027 0.000 2.323 15 Q HA 0.527 4.872 4.340 0.010 0.000 0.271 15 Q C -0.819 175.187 176.000 0.009 0.000 1.048 15 Q CA -0.699 55.119 55.803 0.026 0.000 0.792 15 Q CB 1.561 30.328 28.738 0.048 0.000 1.280 15 Q HN 0.315 nan 8.270 nan 0.000 0.441 16 M N 5.513 125.118 119.600 0.008 0.000 2.200 16 M HA 0.243 4.729 4.480 0.010 0.000 0.355 16 M C -0.760 175.538 176.300 -0.002 0.000 1.283 16 M CA 0.099 55.402 55.300 0.006 0.000 1.124 16 M CB 0.539 33.155 32.600 0.026 0.000 1.625 16 M HN 0.978 nan 8.290 nan 0.000 0.463 17 L N 3.296 124.488 121.223 -0.053 0.000 2.357 17 L HA 0.354 4.699 4.340 0.010 0.000 0.211 17 L C 0.895 177.812 176.870 0.079 0.000 1.075 17 L CA 0.209 55.005 54.840 -0.073 0.000 0.830 17 L CB 0.058 41.849 42.059 -0.446 0.000 0.996 17 L HN 0.681 nan 8.230 nan 0.000 0.467 18 R N -0.218 120.362 120.500 0.134 0.000 2.687 18 R HA 0.273 4.619 4.340 0.010 0.000 0.265 18 R C -1.816 174.647 176.300 0.271 0.000 1.048 18 R CA -0.511 55.721 56.100 0.220 0.000 0.884 18 R CB 1.565 32.050 30.300 0.308 0.000 1.258 18 R HN -0.065 nan 8.270 nan 0.000 0.469 19 Q N 2.348 122.280 119.800 0.221 0.000 2.337 19 Q HA 0.352 4.698 4.340 0.010 0.000 0.270 19 Q C -1.651 174.473 176.000 0.207 0.000 1.043 19 Q CA -0.780 55.158 55.803 0.225 0.000 0.794 19 Q CB 1.937 30.769 28.738 0.156 0.000 1.281 19 Q HN 0.463 nan 8.270 nan 0.000 0.446 20 D N 3.001 123.531 120.400 0.217 0.000 2.308 20 D HA 0.325 4.971 4.640 0.010 0.000 0.242 20 D C -1.252 175.078 176.300 0.050 0.000 1.059 20 D CA -0.187 53.904 54.000 0.152 0.000 0.830 20 D CB 1.624 42.559 40.800 0.226 0.000 1.161 20 D HN 0.387 nan 8.370 nan 0.000 0.494 21 D N 1.328 121.765 120.400 0.061 0.000 2.175 21 D HA 0.529 5.175 4.640 0.010 0.000 0.248 21 D C -0.171 176.110 176.300 -0.033 0.000 1.047 21 D CA -0.286 53.724 54.000 0.016 0.000 0.883 21 D CB 1.412 42.266 40.800 0.089 0.000 1.180 21 D HN 0.198 nan 8.370 nan 0.000 0.438 22 L N 1.015 122.188 121.223 -0.084 0.000 2.409 22 L HA 0.542 4.888 4.340 0.010 0.000 0.262 22 L C -0.770 176.131 176.870 0.051 0.000 0.992 22 L CA -1.055 53.800 54.840 0.025 0.000 0.817 22 L CB 2.177 44.284 42.059 0.081 0.000 1.350 22 L HN 0.064 nan 8.230 nan 0.000 0.411 23 D N 0.374 120.768 120.400 -0.010 0.000 2.433 23 D HA 0.828 5.473 4.640 0.010 0.000 0.236 23 D C -0.183 175.755 176.300 -0.603 0.000 1.026 23 D CA -0.189 53.679 54.000 -0.219 0.000 0.884 23 D CB 2.398 43.062 40.800 -0.228 0.000 1.384 23 D HN 0.806 nan 8.370 nan 0.000 0.477 24 G N -0.380 107.613 108.800 -1.344 0.000 2.606 24 G HA2 0.426 4.392 3.960 0.010 0.000 0.300 24 G HA3 0.426 4.392 3.960 0.010 0.000 0.300 24 G C -1.775 172.359 174.900 -1.277 0.000 1.360 24 G CA -0.724 43.346 45.100 -1.717 0.000 0.783 24 G HN 0.253 nan 8.290 nan 0.000 0.484 25 Y N 0.348 120.303 120.300 -0.576 0.000 2.320 25 Y HA 0.480 5.036 4.550 0.010 0.000 0.324 25 Y C 1.415 177.252 175.900 -0.106 0.000 1.190 25 Y CA -0.282 57.667 58.100 -0.252 0.000 1.215 25 Y CB 1.179 39.566 38.460 -0.121 0.000 1.221 25 Y HN 0.341 nan 8.280 nan 0.000 0.486 26 T N 3.747 118.387 114.554 0.143 0.000 2.908 26 T HA -0.032 4.324 4.350 0.010 0.000 0.301 26 T C 0.164 174.961 174.700 0.162 0.000 1.019 26 T CA 0.754 62.944 62.100 0.151 0.000 1.152 26 T CB -0.168 68.760 68.868 0.101 0.000 0.966 26 T HN 0.762 nan 8.240 nan 0.000 0.540 27 D N -0.052 120.454 120.400 0.176 0.000 2.911 27 D HA -0.146 4.500 4.640 0.010 0.000 0.199 27 D C 0.421 176.822 176.300 0.168 0.000 1.041 27 D CA 1.198 55.280 54.000 0.138 0.000 1.013 27 D CB -0.754 40.096 40.800 0.083 0.000 1.093 27 D HN 0.836 nan 8.370 nan 0.000 0.431 28 E N 1.018 121.376 120.200 0.263 0.000 2.384 28 E HA 0.169 4.525 4.350 0.010 0.000 0.266 28 E C -0.433 176.351 176.600 0.306 0.000 1.012 28 E CA 0.184 56.762 56.400 0.297 0.000 0.901 28 E CB 0.632 30.552 29.700 0.368 0.000 0.967 28 E HN -0.074 nan 8.360 nan 0.000 0.435 29 T N 5.188 119.853 114.554 0.185 0.000 2.853 29 T HA 0.123 4.479 4.350 0.010 0.000 0.298 29 T C 0.458 175.234 174.700 0.127 0.000 0.978 29 T CA -0.073 62.089 62.100 0.102 0.000 1.152 29 T CB 0.014 68.920 68.868 0.064 0.000 0.914 29 T HN 0.366 nan 8.240 nan 0.000 0.539 30 I N 7.177 127.714 120.570 -0.056 0.000 2.581 30 I HA 0.111 4.287 4.170 0.010 0.000 0.285 30 I C -1.431 174.773 176.117 0.145 0.000 1.129 30 I CA -1.522 59.694 61.300 -0.140 0.000 1.397 30 I CB 0.417 38.186 38.000 -0.385 0.000 1.399 30 I HN 0.398 nan 8.210 nan 0.000 0.537 31 P HA 0.116 nan 4.420 nan 0.000 0.231 31 P C -1.193 176.243 177.300 0.226 0.000 1.811 31 P CA 0.096 63.316 63.100 0.199 0.000 1.051 31 P CB -0.267 31.544 31.700 0.184 0.000 1.951 32 Y N 0.265 120.601 120.300 0.061 0.000 2.544 32 Y HA 0.514 5.070 4.550 0.009 0.000 0.342 32 Y C -1.093 174.797 175.900 -0.017 0.000 1.062 32 Y CA -0.682 57.395 58.100 -0.039 0.000 1.023 32 Y CB 2.272 40.605 38.460 -0.212 0.000 1.308 32 Y HN 0.091 nan 8.280 nan 0.000 0.457 33 S N 1.463 116.871 115.700 -0.486 0.000 2.536 33 S HA 0.339 4.815 4.470 0.010 0.000 0.287 33 S C 0.285 174.559 174.600 -0.543 0.000 1.101 33 S CA 0.015 58.038 58.200 -0.296 0.000 0.950 33 S CB 1.260 64.370 63.200 -0.151 0.000 1.056 33 S HN 0.864 nan 8.310 nan 0.000 0.481 34 T N 1.665 116.132 114.554 -0.145 0.000 3.148 34 T HA 0.218 4.574 4.350 0.010 0.000 0.253 34 T C 1.761 176.509 174.700 0.081 0.000 1.134 34 T CA 0.546 62.678 62.100 0.053 0.000 1.051 34 T CB -0.274 68.696 68.868 0.170 0.000 0.959 34 T HN 0.702 nan 8.240 nan 0.000 0.525 35 A N 2.394 125.204 122.820 -0.017 0.000 1.877 35 A HA -0.108 4.218 4.320 0.010 0.000 0.216 35 A C 2.316 179.905 177.584 0.007 0.000 1.186 35 A CA 1.587 53.632 52.037 0.014 0.000 0.620 35 A CB -0.661 18.331 19.000 -0.014 0.000 0.822 35 A HN 0.601 nan 8.150 nan 0.000 0.443 36 E N -0.832 119.332 120.200 -0.061 0.000 2.077 36 E HA -0.098 4.257 4.350 0.010 0.000 0.193 36 E C 2.136 178.686 176.600 -0.083 0.000 0.989 36 E CA 0.795 57.147 56.400 -0.080 0.000 0.800 36 E CB -0.349 29.278 29.700 -0.122 0.000 0.746 36 E HN 0.614 nan 8.360 nan 0.000 0.452 37 G N 1.057 109.825 108.800 -0.053 0.000 2.402 37 G HA2 -0.224 3.741 3.960 0.010 0.000 0.216 37 G HA3 -0.224 3.741 3.960 0.010 0.000 0.216 37 G C 1.589 176.580 174.900 0.151 0.000 1.162 37 G CA 0.491 45.495 45.100 -0.159 0.000 0.777 37 G HN 0.106 nan 8.290 nan 0.000 0.539 38 I N 0.502 121.307 120.570 0.392 0.000 2.163 38 I HA -0.178 3.998 4.170 0.010 0.000 0.243 38 I C 2.695 178.984 176.117 0.287 0.000 1.085 38 I CA 1.586 63.204 61.300 0.529 0.000 1.347 38 I CB -0.171 38.068 38.000 0.398 0.000 1.044 38 I HN 0.146 nan 8.210 nan 0.000 0.408 39 K N 1.155 121.628 120.400 0.122 0.000 2.044 39 K HA -0.276 4.050 4.320 0.010 0.000 0.210 39 K C 2.356 178.931 176.600 -0.041 0.000 1.049 39 K CA 1.572 57.882 56.287 0.038 0.000 0.927 39 K CB -0.083 32.414 32.500 -0.006 0.000 0.713 39 K HN 0.041 nan 8.250 nan 0.000 0.443 40 K N 0.434 120.739 120.400 -0.158 0.000 2.009 40 K HA -0.165 4.161 4.320 0.010 0.000 0.210 40 K C 2.017 178.386 176.600 -0.384 0.000 1.049 40 K CA 1.755 57.837 56.287 -0.342 0.000 0.929 40 K CB -0.389 31.772 32.500 -0.566 0.000 0.714 40 K HN 0.125 nan 8.250 nan 0.000 0.440 41 F N 1.913 121.748 119.950 -0.190 0.000 2.186 41 F HA -0.048 4.484 4.527 0.009 0.000 0.299 41 F C 2.335 178.094 175.800 -0.068 0.000 1.090 41 F CA 1.119 58.943 58.000 -0.294 0.000 1.307 41 F CB -0.323 38.094 39.000 -0.971 0.000 1.019 41 F HN 0.198 nan 8.300 nan 0.000 0.489 42 E N -0.213 120.073 120.200 0.143 0.000 2.204 42 E HA -0.132 4.224 4.350 0.010 0.000 0.195 42 E C 2.536 179.171 176.600 0.058 0.000 0.990 42 E CA 0.867 57.360 56.400 0.156 0.000 0.821 42 E CB -0.537 29.268 29.700 0.175 0.000 0.750 42 E HN 0.475 nan 8.360 nan 0.000 0.477 43 G N 1.116 109.921 108.800 0.008 0.000 2.509 43 G HA2 -0.179 3.787 3.960 0.010 0.000 0.218 43 G HA3 -0.179 3.787 3.960 0.010 0.000 0.218 43 G C 0.868 175.754 174.900 -0.022 0.000 1.124 43 G CA 0.468 45.552 45.100 -0.026 0.000 0.776 43 G HN 0.099 nan 8.290 nan 0.000 0.547 44 D N -0.274 120.134 120.400 0.015 0.000 2.342 44 D HA 0.276 4.922 4.640 0.010 0.000 0.221 44 D C 1.801 178.062 176.300 -0.064 0.000 1.101 44 D CA 0.647 54.657 54.000 0.017 0.000 0.837 44 D CB 0.297 41.166 40.800 0.114 0.000 0.938 44 D HN 0.340 nan 8.370 nan 0.000 0.508 45 G N -0.065 108.705 108.800 -0.051 0.000 2.213 45 G HA2 -0.272 3.694 3.960 0.010 0.000 0.226 45 G HA3 -0.272 3.694 3.960 0.010 0.000 0.226 45 G C 0.141 174.966 174.900 -0.124 0.000 0.992 45 G CA -0.489 44.537 45.100 -0.124 0.000 0.632 45 G HN 0.278 nan 8.290 nan 0.000 0.511 46 Y N 0.804 121.117 120.300 0.021 0.000 2.299 46 Y HA 0.569 5.126 4.550 0.011 0.000 0.335 46 Y C 0.893 176.941 175.900 0.247 0.000 1.287 46 Y CA 0.370 58.532 58.100 0.104 0.000 1.424 46 Y CB 0.690 39.100 38.460 -0.085 0.000 1.326 46 Y HN 0.232 nan 8.280 nan 0.000 0.567 47 E N 1.233 121.778 120.200 0.576 0.000 2.246 47 E HA 0.336 4.692 4.350 0.010 0.000 0.266 47 E C -1.756 175.179 176.600 0.559 0.000 0.880 47 E CA -1.125 55.561 56.400 0.477 0.000 0.762 47 E CB 1.193 31.130 29.700 0.395 0.000 1.180 47 E HN 0.530 nan 8.360 nan 0.000 0.416 48 L N 5.311 126.790 121.223 0.426 0.000 2.559 48 L HA 0.086 4.432 4.340 0.010 0.000 0.274 48 L C -0.263 176.692 176.870 0.142 0.000 1.205 48 L CA 0.812 55.718 54.840 0.110 0.000 0.907 48 L CB 0.251 42.323 42.059 0.022 0.000 1.153 48 L HN 0.780 nan 8.230 nan 0.000 0.490 49 F N 4.455 124.349 119.950 -0.093 0.000 2.399 49 F HA 0.329 4.862 4.527 0.010 0.000 0.282 49 F C 0.515 176.271 175.800 -0.074 0.000 1.027 49 F CA 0.304 58.281 58.000 -0.038 0.000 1.333 49 F CB 0.259 39.257 39.000 -0.004 0.000 1.132 49 F HN 0.513 nan 8.300 nan 0.000 0.590 50 K N 0.838 121.121 120.400 -0.195 0.000 2.619 50 K HA 0.185 4.510 4.320 0.010 0.000 0.251 50 K C -2.043 174.452 176.600 -0.175 0.000 0.987 50 K CA -0.608 55.519 56.287 -0.266 0.000 0.844 50 K CB 0.921 33.251 32.500 -0.283 0.000 1.237 50 K HN -0.028 nan 8.250 nan 0.000 0.447 51 D N 3.106 123.418 120.400 -0.147 0.000 2.359 51 D HA 0.203 4.849 4.640 0.010 0.000 0.230 51 D C -0.414 175.867 176.300 -0.031 0.000 1.118 51 D CA -0.182 53.765 54.000 -0.089 0.000 0.844 51 D CB 0.949 41.720 40.800 -0.049 0.000 1.059 51 D HN 0.671 nan 8.370 nan 0.000 0.493 52 N N 2.649 121.357 118.700 0.013 0.000 2.322 52 N HA 0.062 4.808 4.740 0.010 0.000 0.194 52 N C -0.335 175.246 175.510 0.118 0.000 1.126 52 N CA -0.346 52.742 53.050 0.063 0.000 0.845 52 N CB 0.224 38.767 38.487 0.094 0.000 0.976 52 N HN 0.293 nan 8.380 nan 0.000 0.475 53 F N 2.953 122.854 119.950 -0.081 0.000 2.438 53 F HA 0.322 4.855 4.527 0.010 0.000 0.360 53 F C -2.294 173.350 175.800 -0.260 0.000 1.118 53 F CA -2.834 55.007 58.000 -0.264 0.000 1.164 53 F CB 0.524 39.419 39.000 -0.175 0.000 1.131 53 F HN -0.070 nan 8.300 nan 0.000 0.527 54 P HA 0.253 nan 4.420 nan 0.000 0.280 54 P C -1.084 175.865 177.300 -0.585 0.000 1.244 54 P CA -0.436 62.338 63.100 -0.543 0.000 0.784 54 P CB 0.921 32.345 31.700 -0.459 0.000 0.913 55 A N 3.082 125.732 122.820 -0.283 0.000 2.566 55 A HA 0.376 4.701 4.320 0.010 0.000 0.245 55 A C 1.547 179.004 177.584 -0.212 0.000 1.056 55 A CA 0.755 52.684 52.037 -0.181 0.000 0.757 55 A CB -1.467 17.478 19.000 -0.093 0.000 0.979 55 A HN 0.924 nan 8.150 nan 0.000 0.508 56 G N 1.576 110.273 108.800 -0.173 0.000 2.168 56 G HA2 -0.262 3.704 3.960 0.010 0.000 0.257 56 G HA3 -0.262 3.704 3.960 0.010 0.000 0.257 56 G C 0.146 174.928 174.900 -0.197 0.000 0.997 56 G CA 0.695 45.715 45.100 -0.134 0.000 0.708 56 G HN 1.257 nan 8.290 nan 0.000 0.520 57 E N 0.738 120.717 120.200 -0.369 0.000 2.502 57 E HA 0.378 4.734 4.350 0.010 0.000 0.261 57 E C 0.839 177.274 176.600 -0.276 0.000 0.974 57 E CA 0.572 56.728 56.400 -0.407 0.000 0.936 57 E CB 0.306 29.527 29.700 -0.799 0.000 0.926 57 E HN 0.497 nan 8.360 nan 0.000 0.459 58 K N 3.043 123.339 120.400 -0.173 0.000 2.123 58 K HA 0.301 4.627 4.320 0.010 0.000 0.248 58 K C -0.533 176.006 176.600 -0.102 0.000 0.969 58 K CA -0.841 55.393 56.287 -0.089 0.000 0.882 58 K CB 0.765 33.275 32.500 0.015 0.000 1.080 58 K HN 0.370 nan 8.250 nan 0.000 0.441 59 F N 2.341 122.310 119.950 0.032 0.000 2.572 59 F HA -0.061 4.472 4.527 0.010 0.000 0.370 59 F C 1.256 177.074 175.800 0.030 0.000 1.103 59 F CA -0.068 57.951 58.000 0.031 0.000 1.286 59 F CB 0.130 39.142 39.000 0.021 0.000 1.105 59 F HN 0.602 nan 8.300 nan 0.000 0.583 60 D N 0.859 121.374 120.400 0.192 0.000 2.356 60 D HA 0.026 4.672 4.640 0.010 0.000 0.258 60 D C -0.037 176.330 176.300 0.112 0.000 1.279 60 D CA -0.444 53.627 54.000 0.118 0.000 1.016 60 D CB 0.287 41.137 40.800 0.084 0.000 1.107 60 D HN 0.376 nan 8.370 nan 0.000 0.544 61 N N -0.970 117.775 118.700 0.076 0.000 2.541 61 N HA 0.123 4.869 4.740 0.010 0.000 0.297 61 N C -1.764 173.776 175.510 0.050 0.000 1.503 61 N CA -0.452 52.635 53.050 0.062 0.000 0.919 61 N CB -0.082 38.435 38.487 0.051 0.000 1.305 61 N HN 0.379 nan 8.380 nan 0.000 0.501 62 D N -0.213 120.219 120.400 0.053 0.000 2.420 62 D HA 0.214 4.860 4.640 0.010 0.000 0.255 62 D C -0.012 176.315 176.300 0.044 0.000 1.185 62 D CA -0.322 53.705 54.000 0.045 0.000 0.904 62 D CB 1.030 41.858 40.800 0.046 0.000 1.102 62 D HN -0.013 nan 8.370 nan 0.000 0.534 63 D N 1.033 121.455 120.400 0.036 0.000 2.178 63 D HA -0.139 4.507 4.640 0.010 0.000 0.201 63 D C 1.798 178.119 176.300 0.036 0.000 0.980 63 D CA 1.116 55.135 54.000 0.031 0.000 0.842 63 D CB 0.124 40.938 40.800 0.024 0.000 0.948 63 D HN 0.487 nan 8.370 nan 0.000 0.472 64 T N -1.164 113.413 114.554 0.038 0.000 2.985 64 T HA -0.029 4.327 4.350 0.010 0.000 0.266 64 T C 0.365 175.101 174.700 0.060 0.000 1.076 64 T CA 0.371 62.496 62.100 0.042 0.000 1.135 64 T CB -0.048 68.841 68.868 0.035 0.000 0.890 64 T HN 0.016 nan 8.240 nan 0.000 0.480 65 N N 1.549 120.289 118.700 0.067 0.000 2.284 65 N HA 0.427 5.173 4.740 0.010 0.000 0.300 65 N C -1.664 173.904 175.510 0.097 0.000 1.047 65 N CA -0.884 52.225 53.050 0.098 0.000 0.821 65 N CB 1.619 40.159 38.487 0.089 0.000 1.337 65 N HN 0.139 nan 8.380 nan 0.000 0.482 66 D N 1.078 121.561 120.400 0.138 0.000 2.383 66 D HA 0.154 4.800 4.640 0.010 0.000 0.248 66 D C -0.168 176.102 176.300 -0.051 0.000 1.170 66 D CA 0.002 54.005 54.000 0.005 0.000 0.977 66 D CB 0.758 41.532 40.800 -0.043 0.000 1.120 66 D HN 0.353 nan 8.370 nan 0.000 0.481 67 Q N 0.171 119.824 119.800 -0.245 0.000 2.271 67 Q HA 0.467 4.813 4.340 0.010 0.000 0.258 67 Q C -0.945 174.706 176.000 -0.582 0.000 0.936 67 Q CA -0.423 55.206 55.803 -0.290 0.000 0.909 67 Q CB 1.189 29.834 28.738 -0.156 0.000 1.253 67 Q HN 0.283 nan 8.270 nan 0.000 0.440 68 F N 1.908 121.575 119.950 -0.473 0.000 2.495 68 F HA 0.492 5.024 4.527 0.010 0.000 0.327 68 F C -0.848 174.519 175.800 -0.722 0.000 1.103 68 F CA -0.804 56.975 58.000 -0.369 0.000 0.949 68 F CB 1.197 40.104 39.000 -0.155 0.000 1.142 68 F HN 0.411 nan 8.300 nan 0.000 0.457 69 Y N 0.095 120.502 120.300 0.178 0.000 2.421 69 Y HA 0.462 5.017 4.550 0.009 0.000 0.339 69 Y C 0.082 176.007 175.900 0.043 0.000 0.996 69 Y CA -1.437 56.736 58.100 0.122 0.000 1.046 69 Y CB 2.083 40.673 38.460 0.216 0.000 1.226 69 Y HN 0.587 nan 8.280 nan 0.000 0.445 70 T N -0.516 114.123 114.554 0.141 0.000 2.907 70 T HA 0.754 5.110 4.350 0.010 0.000 0.284 70 T C -0.746 173.915 174.700 -0.066 0.000 1.004 70 T CA -0.752 61.356 62.100 0.012 0.000 1.063 70 T CB 1.425 70.301 68.868 0.014 0.000 0.992 70 T HN 0.335 nan 8.240 nan 0.000 0.483 71 V N 3.644 123.431 119.914 -0.212 0.000 2.376 71 V HA 0.444 4.570 4.120 0.010 0.000 0.287 71 V C -0.267 175.650 176.094 -0.295 0.000 1.015 71 V CA -0.789 61.332 62.300 -0.298 0.000 0.834 71 V CB 0.929 32.473 31.823 -0.466 0.000 1.001 71 V HN 0.869 nan 8.190 nan 0.000 0.428 72 I N 5.216 125.610 120.570 -0.293 0.000 2.404 72 I HA 0.564 4.740 4.170 0.010 0.000 0.293 72 I C -0.773 175.204 176.117 -0.233 0.000 0.992 72 I CA -0.259 60.976 61.300 -0.108 0.000 1.149 72 I CB 1.627 39.693 38.000 0.109 0.000 1.315 72 I HN 0.398 nan 8.210 nan 0.000 0.446 73 F N 4.510 124.522 119.950 0.102 0.000 2.556 73 F HA 0.570 5.103 4.527 0.010 0.000 0.327 73 F C 0.300 176.237 175.800 0.229 0.000 1.059 73 F CA -0.742 57.373 58.000 0.193 0.000 0.953 73 F CB 1.535 40.603 39.000 0.113 0.000 1.227 73 F HN 0.256 nan 8.300 nan 0.000 0.478 74 K N -0.394 120.290 120.400 0.474 0.000 2.328 74 K HA 0.442 4.768 4.320 0.010 0.000 0.234 74 K C -1.111 175.801 176.600 0.521 0.000 1.060 74 K CA -1.020 55.472 56.287 0.343 0.000 0.909 74 K CB 1.090 33.656 32.500 0.110 0.000 1.252 74 K HN 0.634 nan 8.250 nan 0.000 0.485 75 H N 0.662 119.801 119.070 0.115 0.000 2.562 75 H HA 0.049 4.610 4.556 0.009 0.000 0.314 75 H C -0.511 174.832 175.328 0.025 0.000 1.079 75 H CA -0.547 55.496 56.048 -0.008 0.000 1.349 75 H CB 0.753 30.455 29.762 -0.101 0.000 1.432 75 H HN 0.443 nan 8.280 nan 0.000 0.479 76 H N 3.509 122.624 119.070 0.074 0.000 2.848 76 H HA 0.131 4.692 4.556 0.010 0.000 0.341 76 H C -0.262 175.066 175.328 -0.001 0.000 1.060 76 H CA 0.183 56.260 56.048 0.048 0.000 1.444 76 H CB 0.347 30.132 29.762 0.039 0.000 1.446 76 H HN 0.585 nan 8.280 nan 0.000 0.583 77 R N 3.090 123.178 120.500 -0.687 0.000 2.803 77 R HA 0.356 4.702 4.340 0.010 0.000 0.276 77 R C -0.741 175.244 176.300 -0.524 0.000 0.978 77 R CA -1.016 54.813 56.100 -0.453 0.000 0.939 77 R CB 1.944 32.086 30.300 -0.264 0.000 1.179 77 R HN 0.831 nan 8.270 nan 0.000 0.472 78 E N 1.301 121.326 120.200 -0.292 0.000 2.308 78 E HA 0.304 4.660 4.350 0.010 0.000 0.275 78 E C -1.164 175.326 176.600 -0.183 0.000 0.890 78 E CA -1.112 55.176 56.400 -0.187 0.000 0.754 78 E CB 1.366 31.016 29.700 -0.084 0.000 1.207 78 E HN 0.292 nan 8.360 nan 0.000 0.426 79 N N 1.470 120.091 118.700 -0.131 0.000 2.513 79 N HA 0.214 4.960 4.740 0.010 0.000 0.268 79 N C -0.106 175.330 175.510 -0.124 0.000 1.180 79 N CA -0.062 52.913 53.050 -0.125 0.000 0.948 79 N CB 1.542 39.987 38.487 -0.069 0.000 1.083 79 N HN 0.500 nan 8.380 nan 0.000 0.455 80 V N -1.322 118.495 119.914 -0.162 0.000 3.046 80 V HA 0.562 4.688 4.120 0.010 0.000 0.316 80 V C -0.136 175.980 176.094 0.037 0.000 1.104 80 V CA -1.081 61.150 62.300 -0.116 0.000 1.006 80 V CB 2.099 33.692 31.823 -0.383 0.000 1.058 80 V HN 0.325 nan 8.190 nan 0.000 0.440 81 D N 2.074 122.557 120.400 0.140 0.000 2.383 81 D HA 0.389 5.035 4.640 0.010 0.000 0.248 81 D C -1.915 174.576 176.300 0.318 0.000 1.170 81 D CA -1.833 52.279 54.000 0.187 0.000 0.977 81 D CB 1.336 42.225 40.800 0.149 0.000 1.120 81 D HN 0.390 nan 8.370 nan 0.000 0.481 82 P HA -0.045 nan 4.420 nan 0.000 0.225 82 P C 0.073 177.484 177.300 0.185 0.000 1.148 82 P CA 1.076 64.311 63.100 0.225 0.000 0.779 82 P CB 0.153 31.925 31.700 0.120 0.000 0.780 83 N N -2.855 115.968 118.700 0.205 0.000 2.336 83 N HA -0.023 4.723 4.740 0.010 0.000 0.189 83 N C 0.407 176.045 175.510 0.213 0.000 1.113 83 N CA -0.108 53.034 53.050 0.153 0.000 0.858 83 N CB -0.497 38.047 38.487 0.095 0.000 0.970 83 N HN 0.290 nan 8.380 nan 0.000 0.471 84 H N 0.686 119.918 119.070 0.269 0.000 2.652 84 H HA 0.205 4.766 4.556 0.009 0.000 0.349 84 H C 0.317 175.824 175.328 0.299 0.000 1.099 84 H CA -0.544 55.645 56.048 0.236 0.000 1.417 84 H CB 0.634 30.498 29.762 0.171 0.000 1.457 84 H HN 0.075 nan 8.280 nan 0.000 0.568 85 S N 2.734 118.520 115.700 0.144 0.000 2.632 85 S HA 0.345 4.821 4.470 0.010 0.000 0.267 85 S C -0.077 174.743 174.600 0.366 0.000 1.276 85 S CA -0.785 57.552 58.200 0.228 0.000 0.998 85 S CB 1.618 64.854 63.200 0.061 0.000 0.953 85 S HN 0.545 nan 8.310 nan 0.000 0.547 86 S N -0.467 115.400 115.700 0.278 0.000 2.547 86 S HA 0.619 5.095 4.470 0.010 0.000 0.281 86 S C 0.695 175.371 174.600 0.128 0.000 1.118 86 S CA -0.273 58.044 58.200 0.195 0.000 0.947 86 S CB 1.207 64.556 63.200 0.248 0.000 1.053 86 S HN 1.170 nan 8.310 nan 0.000 0.482 87 A N 2.616 125.481 122.820 0.075 0.000 2.070 87 A HA -0.047 4.278 4.320 0.010 0.000 0.220 87 A C 1.353 178.971 177.584 0.055 0.000 1.159 87 A CA 1.855 53.923 52.037 0.053 0.000 0.656 87 A CB -0.562 18.454 19.000 0.026 0.000 0.800 87 A HN 0.906 nan 8.150 nan 0.000 0.453 88 D N -2.093 118.348 120.400 0.068 0.000 2.325 88 D HA 0.266 4.912 4.640 0.010 0.000 0.225 88 D C 1.135 177.489 176.300 0.091 0.000 1.096 88 D CA 0.677 54.718 54.000 0.069 0.000 0.844 88 D CB -0.724 40.113 40.800 0.062 0.000 0.925 88 D HN 0.656 nan 8.370 nan 0.000 0.513 89 G N 0.575 109.439 108.800 0.107 0.000 2.168 89 G HA2 -0.311 3.655 3.960 0.010 0.000 0.263 89 G HA3 -0.311 3.655 3.960 0.010 0.000 0.263 89 G C 0.552 175.531 174.900 0.131 0.000 0.977 89 G CA 0.824 45.988 45.100 0.107 0.000 0.659 89 G HN 0.776 nan 8.290 nan 0.000 0.533 90 T N -1.690 112.983 114.554 0.197 0.000 2.868 90 T HA 0.628 4.984 4.350 0.010 0.000 0.292 90 T C 0.127 174.949 174.700 0.203 0.000 1.028 90 T CA 0.119 62.345 62.100 0.210 0.000 1.059 90 T CB 2.171 71.235 68.868 0.327 0.000 0.991 90 T HN 0.435 nan 8.240 nan 0.000 0.531 91 K N -0.015 120.293 120.400 -0.154 0.000 2.350 91 K HA 0.582 4.907 4.320 0.010 0.000 0.241 91 K C 1.133 176.988 176.600 -1.240 0.000 0.994 91 K CA -0.982 55.077 56.287 -0.381 0.000 0.839 91 K CB 1.753 34.158 32.500 -0.157 0.000 1.244 91 K HN 0.756 nan 8.250 nan 0.000 0.443 92 G N 0.380 108.373 108.800 -1.345 0.000 3.088 92 G HA2 -0.001 3.964 3.960 0.010 0.000 0.212 92 G HA3 -0.001 3.964 3.960 0.010 0.000 0.212 92 G C 0.074 174.783 174.900 -0.317 0.000 1.173 92 G CA 0.310 44.617 45.100 -1.322 0.000 0.779 92 G HN 0.575 nan 8.290 nan 0.000 0.540 93 T N -2.284 112.211 114.554 -0.099 0.000 2.903 93 T HA 0.699 5.054 4.350 0.010 0.000 0.299 93 T C -0.917 173.886 174.700 0.170 0.000 1.093 93 T CA -0.985 61.196 62.100 0.135 0.000 1.002 93 T CB 2.909 71.799 68.868 0.036 0.000 1.127 93 T HN 0.272 nan 8.240 nan 0.000 0.488 94 K N 0.326 120.768 120.400 0.069 0.000 2.527 94 K HA 0.648 4.973 4.320 0.010 0.000 0.260 94 K C -1.667 174.920 176.600 -0.022 0.000 0.937 94 K CA -0.692 55.578 56.287 -0.030 0.000 0.826 94 K CB 2.269 34.667 32.500 -0.170 0.000 1.359 94 K HN 0.601 nan 8.250 nan 0.000 0.434 95 T N 3.652 118.201 114.554 -0.008 0.000 2.812 95 T HA 0.431 4.787 4.350 0.010 0.000 0.282 95 T C -0.528 174.189 174.700 0.029 0.000 0.990 95 T CA -0.713 61.388 62.100 0.003 0.000 0.960 95 T CB 0.569 69.434 68.868 -0.004 0.000 0.948 95 T HN 0.403 nan 8.240 nan 0.000 0.438 96 L N 2.296 123.564 121.223 0.074 0.000 2.334 96 L HA 0.685 5.031 4.340 0.010 0.000 0.272 96 L C 0.193 177.181 176.870 0.196 0.000 1.020 96 L CA -0.921 53.993 54.840 0.124 0.000 0.812 96 L CB 1.903 44.078 42.059 0.194 0.000 1.264 96 L HN 0.529 nan 8.230 nan 0.000 0.439 97 T N 0.660 115.292 114.554 0.129 0.000 2.824 97 T HA 0.237 4.592 4.350 0.010 0.000 0.282 97 T C -0.600 174.026 174.700 -0.123 0.000 0.993 97 T CA -0.530 61.606 62.100 0.060 0.000 0.967 97 T CB 1.787 70.655 68.868 -0.000 0.000 0.960 97 T HN 0.561 nan 8.240 nan 0.000 0.441 98 E N 2.333 122.296 120.200 -0.394 0.000 2.197 98 E HA 0.438 4.794 4.350 0.010 0.000 0.281 98 E C -1.011 175.368 176.600 -0.369 0.000 0.995 98 E CA -0.487 55.529 56.400 -0.640 0.000 0.808 98 E CB 0.773 29.695 29.700 -1.295 0.000 1.093 98 E HN 0.448 nan 8.360 nan 0.000 0.394 99 T N 3.577 117.926 114.554 -0.342 0.000 2.812 99 T HA 0.351 4.707 4.350 0.010 0.000 0.282 99 T C -0.931 173.484 174.700 -0.476 0.000 0.990 99 T CA -0.586 61.300 62.100 -0.357 0.000 0.960 99 T CB 1.339 69.994 68.868 -0.355 0.000 0.948 99 T HN 0.276 nan 8.240 nan 0.000 0.438 100 V N 5.103 124.735 119.914 -0.469 0.000 2.409 100 V HA 0.376 4.502 4.120 0.010 0.000 0.291 100 V C -0.205 175.438 176.094 -0.751 0.000 1.020 100 V CA -0.979 60.978 62.300 -0.572 0.000 0.848 100 V CB 0.956 32.503 31.823 -0.460 0.000 0.990 100 V HN 0.829 nan 8.190 nan 0.000 0.430 101 H N 3.648 122.414 119.070 -0.506 0.000 2.488 101 H HA 0.533 5.094 4.556 0.007 0.000 0.347 101 H C -1.306 173.628 175.328 -0.656 0.000 1.174 101 H CA -0.308 55.470 56.048 -0.449 0.000 1.307 101 H CB 1.311 30.944 29.762 -0.216 0.000 1.517 101 H HN 0.548 nan 8.280 nan 0.000 0.554 102 Y N 0.709 121.079 120.300 0.117 0.000 2.329 102 Y HA 0.364 4.920 4.550 0.010 0.000 0.328 102 Y C 0.185 176.073 175.900 -0.020 0.000 0.992 102 Y CA -0.654 57.498 58.100 0.087 0.000 1.151 102 Y CB 1.417 39.938 38.460 0.102 0.000 1.150 102 Y HN 0.320 nan 8.280 nan 0.000 0.450 103 K N 1.890 122.352 120.400 0.104 0.000 2.482 103 K HA 0.540 4.865 4.320 0.010 0.000 0.257 103 K C -1.422 175.124 176.600 -0.091 0.000 0.969 103 K CA -1.107 55.159 56.287 -0.035 0.000 0.842 103 K CB 2.341 34.848 32.500 0.013 0.000 1.359 103 K HN 0.370 nan 8.250 nan 0.000 0.441 104 Y N 0.016 120.350 120.300 0.058 0.000 2.344 104 Y HA 0.200 4.756 4.550 0.010 0.000 0.330 104 Y C 1.602 177.539 175.900 0.062 0.000 1.330 104 Y CA 0.048 58.178 58.100 0.051 0.000 1.479 104 Y CB 0.512 38.955 38.460 -0.028 0.000 1.428 104 Y HN 0.816 nan 8.280 nan 0.000 0.544 105 A N 0.743 123.713 122.820 0.250 0.000 2.019 105 A HA -0.218 4.108 4.320 0.010 0.000 0.219 105 A C 1.555 179.201 177.584 0.104 0.000 1.164 105 A CA 1.872 53.996 52.037 0.145 0.000 0.644 105 A CB -0.955 18.123 19.000 0.130 0.000 0.805 105 A HN 0.796 nan 8.150 nan 0.000 0.449 106 N N -1.352 117.415 118.700 0.111 0.000 2.322 106 N HA 0.244 4.989 4.740 0.010 0.000 0.194 106 N C 0.971 176.516 175.510 0.057 0.000 1.126 106 N CA 1.083 54.174 53.050 0.069 0.000 0.845 106 N CB -0.225 38.295 38.487 0.056 0.000 0.976 106 N HN 0.746 nan 8.380 nan 0.000 0.475 107 G N -0.332 108.510 108.800 0.068 0.000 2.175 107 G HA2 -0.297 3.669 3.960 0.010 0.000 0.244 107 G HA3 -0.297 3.669 3.960 0.010 0.000 0.244 107 G C 0.205 175.129 174.900 0.041 0.000 0.982 107 G CA 0.466 45.588 45.100 0.036 0.000 0.641 107 G HN 0.817 nan 8.290 nan 0.000 0.527 108 T N -1.359 113.249 114.554 0.091 0.000 2.898 108 T HA 0.511 4.867 4.350 0.010 0.000 0.301 108 T C 0.351 175.123 174.700 0.119 0.000 1.049 108 T CA 0.352 62.513 62.100 0.102 0.000 1.095 108 T CB 1.914 70.853 68.868 0.118 0.000 0.976 108 T HN 0.496 nan 8.240 nan 0.000 0.539 109 K N 0.919 121.363 120.400 0.074 0.000 2.322 109 K HA 0.487 4.813 4.320 0.010 0.000 0.283 109 K C 0.780 177.368 176.600 -0.020 0.000 1.042 109 K CA -0.344 55.953 56.287 0.016 0.000 0.958 109 K CB 0.455 32.961 32.500 0.009 0.000 0.984 109 K HN 0.777 nan 8.250 nan 0.000 0.473 110 A N 3.508 126.194 122.820 -0.223 0.000 2.035 110 A HA 0.400 4.725 4.320 0.010 0.000 0.208 110 A C 0.177 177.574 177.584 -0.312 0.000 1.206 110 A CA 0.805 52.517 52.037 -0.542 0.000 0.773 110 A CB 0.259 18.557 19.000 -1.170 0.000 0.878 110 A HN 0.742 nan 8.150 nan 0.000 0.469 111 A N -0.697 122.051 122.820 -0.120 0.000 2.599 111 A HA 0.602 4.927 4.320 0.010 0.000 0.290 111 A C -1.589 176.057 177.584 0.104 0.000 1.101 111 A CA -0.706 51.290 52.037 -0.068 0.000 0.674 111 A CB 0.500 19.361 19.000 -0.231 0.000 1.277 111 A HN 0.008 nan 8.150 nan 0.000 0.419 112 E N 1.393 121.644 120.200 0.085 0.000 2.366 112 E HA 0.262 4.617 4.350 0.010 0.000 0.266 112 E C -0.693 176.058 176.600 0.251 0.000 1.051 112 E CA -0.237 56.239 56.400 0.126 0.000 0.884 112 E CB 0.396 30.135 29.700 0.065 0.000 1.006 112 E HN 0.508 nan 8.360 nan 0.000 0.417 113 D N 1.872 122.384 120.400 0.187 0.000 2.478 113 D HA -0.049 4.597 4.640 0.010 0.000 0.234 113 D C 0.061 176.447 176.300 0.143 0.000 1.154 113 D CA 0.780 54.853 54.000 0.121 0.000 0.874 113 D CB 0.472 41.303 40.800 0.052 0.000 1.198 113 D HN 0.188 nan 8.370 nan 0.000 0.455 114 Q N 0.013 119.887 119.800 0.123 0.000 2.345 114 Q HA 0.584 4.929 4.340 0.010 0.000 0.268 114 Q C -0.316 175.665 176.000 -0.031 0.000 1.054 114 Q CA -0.808 55.047 55.803 0.086 0.000 0.835 114 Q CB 2.117 30.958 28.738 0.172 0.000 1.339 114 Q HN 0.568 nan 8.270 nan 0.000 0.447 115 T N -2.083 112.454 114.554 -0.028 0.000 2.901 115 T HA 0.931 5.287 4.350 0.010 0.000 0.293 115 T C -0.946 173.734 174.700 -0.033 0.000 1.084 115 T CA -0.822 61.237 62.100 -0.068 0.000 1.008 115 T CB 1.961 70.796 68.868 -0.055 0.000 1.170 115 T HN 0.675 nan 8.240 nan 0.000 0.509 116 A N 0.801 123.596 122.820 -0.041 0.000 2.609 116 A HA 0.791 5.117 4.320 0.010 0.000 0.291 116 A C -1.446 176.250 177.584 0.187 0.000 1.096 116 A CA -0.971 51.108 52.037 0.071 0.000 0.684 116 A CB 1.761 20.834 19.000 0.121 0.000 1.282 116 A HN 0.833 nan 8.150 nan 0.000 0.412 117 Q N -0.242 119.694 119.800 0.228 0.000 2.397 117 Q HA 0.639 4.985 4.340 0.010 0.000 0.275 117 Q C -1.065 174.953 176.000 0.030 0.000 1.090 117 Q CA -1.002 54.920 55.803 0.199 0.000 0.809 117 Q CB 2.771 31.551 28.738 0.070 0.000 1.362 117 Q HN 1.085 nan 8.270 nan 0.000 0.431 118 V N -1.709 118.136 119.914 -0.115 0.000 2.914 118 V HA 0.818 4.944 4.120 0.010 0.000 0.314 118 V C -0.662 175.251 176.094 -0.302 0.000 1.084 118 V CA -0.512 61.558 62.300 -0.385 0.000 0.963 118 V CB 2.145 33.503 31.823 -0.776 0.000 1.025 118 V HN 0.719 nan 8.190 nan 0.000 0.432 119 T N 3.782 118.097 114.554 -0.399 0.000 2.848 119 T HA 0.742 5.098 4.350 0.010 0.000 0.285 119 T C -0.995 173.424 174.700 -0.469 0.000 0.995 119 T CA 0.031 61.961 62.100 -0.284 0.000 0.970 119 T CB 1.071 69.849 68.868 -0.151 0.000 0.976 119 T HN 0.540 nan 8.240 nan 0.000 0.441 120 F N 1.761 121.576 119.950 -0.226 0.000 2.470 120 F HA 0.691 5.221 4.527 0.005 0.000 0.329 120 F C 1.103 176.928 175.800 0.042 0.000 1.072 120 F CA -0.713 57.172 58.000 -0.191 0.000 0.989 120 F CB 1.958 40.620 39.000 -0.565 0.000 1.193 120 F HN 0.524 nan 8.300 nan 0.000 0.481 121 T N -0.278 114.528 114.554 0.420 0.000 2.916 121 T HA 0.837 5.193 4.350 0.010 0.000 0.292 121 T C -1.044 173.921 174.700 0.441 0.000 1.055 121 T CA -1.119 61.211 62.100 0.384 0.000 1.009 121 T CB 2.331 71.305 68.868 0.178 0.000 1.118 121 T HN 0.837 nan 8.240 nan 0.000 0.497 122 R N 1.240 121.844 120.500 0.174 0.000 2.584 122 R HA 0.486 4.832 4.340 0.010 0.000 0.276 122 R C -1.229 175.164 176.300 0.156 0.000 1.046 122 R CA -0.897 55.219 56.100 0.028 0.000 0.906 122 R CB 1.230 31.279 30.300 -0.419 0.000 1.215 122 R HN 0.617 nan 8.270 nan 0.000 0.449 123 N N 0.186 118.999 118.700 0.188 0.000 2.408 123 N HA 0.474 5.220 4.740 0.010 0.000 0.260 123 N C -0.375 175.301 175.510 0.276 0.000 1.242 123 N CA 0.072 53.271 53.050 0.248 0.000 0.959 123 N CB 1.715 40.271 38.487 0.116 0.000 1.201 123 N HN 0.742 nan 8.380 nan 0.000 0.511 124 G N -0.906 107.932 108.800 0.063 0.000 2.721 124 G HA2 0.514 4.480 3.960 0.010 0.000 0.296 124 G HA3 0.514 4.480 3.960 0.010 0.000 0.296 124 G C -1.655 173.049 174.900 -0.325 0.000 1.383 124 G CA -0.322 44.621 45.100 -0.262 0.000 0.788 124 G HN 0.325 nan 8.290 nan 0.000 0.500 125 V N 0.620 120.299 119.914 -0.392 0.000 2.483 125 V HA 0.475 4.601 4.120 0.010 0.000 0.297 125 V C -0.585 175.278 176.094 -0.385 0.000 1.027 125 V CA -0.644 61.465 62.300 -0.320 0.000 0.855 125 V CB 1.335 33.021 31.823 -0.228 0.000 0.995 125 V HN 0.757 nan 8.190 nan 0.000 0.424 126 L N 4.249 125.244 121.223 -0.380 0.000 2.305 126 L HA 0.569 4.914 4.340 0.010 0.000 0.281 126 L C -0.031 176.695 176.870 -0.239 0.000 1.085 126 L CA 0.390 55.014 54.840 -0.359 0.000 0.813 126 L CB 1.180 42.987 42.059 -0.420 0.000 1.157 126 L HN 0.680 nan 8.230 nan 0.000 0.436 127 D N 3.062 123.351 120.400 -0.185 0.000 2.347 127 D HA 0.082 4.728 4.640 0.010 0.000 0.235 127 D C 0.211 176.442 176.300 -0.115 0.000 1.149 127 D CA -0.134 53.797 54.000 -0.114 0.000 0.850 127 D CB 1.081 41.852 40.800 -0.049 0.000 1.061 127 D HN 0.605 nan 8.370 nan 0.000 0.487 128 D N 2.757 123.098 120.400 -0.099 0.000 2.263 128 D HA -0.104 4.542 4.640 0.010 0.000 0.208 128 D C 1.923 178.116 176.300 -0.177 0.000 0.971 128 D CA 0.596 54.547 54.000 -0.080 0.000 0.867 128 D CB 0.566 41.383 40.800 0.028 0.000 0.929 128 D HN 0.267 nan 8.370 nan 0.000 0.492 129 V N 0.664 120.379 119.914 -0.332 0.000 2.407 129 V HA -0.148 3.978 4.120 0.010 0.000 0.245 129 V C 2.544 178.448 176.094 -0.317 0.000 1.041 129 V CA 2.076 64.050 62.300 -0.544 0.000 1.040 129 V CB -0.442 30.659 31.823 -1.204 0.000 0.671 129 V HN 0.351 nan 8.190 nan 0.000 0.455 130 T N -3.229 111.196 114.554 -0.216 0.000 3.057 130 T HA 0.266 4.622 4.350 0.010 0.000 0.254 130 T C 1.648 176.309 174.700 -0.066 0.000 1.094 130 T CA 0.979 63.016 62.100 -0.105 0.000 1.088 130 T CB 0.628 69.470 68.868 -0.043 0.000 0.934 130 T HN 0.904 nan 8.240 nan 0.000 0.497 131 G N 1.607 110.363 108.800 -0.072 0.000 2.184 131 G HA2 -0.226 3.740 3.960 0.010 0.000 0.264 131 G HA3 -0.226 3.740 3.960 0.010 0.000 0.264 131 G C 0.040 174.919 174.900 -0.035 0.000 0.975 131 G CA 0.296 45.375 45.100 -0.036 0.000 0.642 131 G HN 0.680 nan 8.290 nan 0.000 0.536 132 I N 0.968 121.499 120.570 -0.064 0.000 2.365 132 I HA 0.409 4.584 4.170 0.010 0.000 0.291 132 I C 0.616 176.616 176.117 -0.195 0.000 1.004 132 I CA -0.997 60.253 61.300 -0.082 0.000 1.311 132 I CB 1.714 39.681 38.000 -0.055 0.000 1.401 132 I HN -0.137 nan 8.210 nan 0.000 0.491 133 V N 5.885 125.614 119.914 -0.308 0.000 2.432 133 V HA 0.348 4.474 4.120 0.010 0.000 0.275 133 V C 0.619 176.309 176.094 -0.674 0.000 1.043 133 V CA -0.620 61.288 62.300 -0.653 0.000 0.925 133 V CB 1.345 32.433 31.823 -1.226 0.000 0.985 133 V HN 0.851 nan 8.190 nan 0.000 0.466 134 A N 5.924 128.436 122.820 -0.513 0.000 2.376 134 A HA 0.419 4.745 4.320 0.010 0.000 0.298 134 A C -0.562 176.779 177.584 -0.406 0.000 1.271 134 A CA -0.399 51.427 52.037 -0.351 0.000 0.926 134 A CB -0.215 18.656 19.000 -0.215 0.000 1.141 134 A HN 0.837 nan 8.150 nan 0.000 0.539 135 W N 2.287 123.509 121.300 -0.131 0.000 2.272 135 W HA 0.471 5.141 4.660 0.016 0.000 0.318 135 W C 1.036 177.428 176.519 -0.210 0.000 1.255 135 W CA 0.289 57.523 57.345 -0.184 0.000 1.200 135 W CB 1.146 30.458 29.460 -0.248 0.000 1.170 135 W HN 0.881 nan 8.180 nan 0.000 0.549 136 G N 1.954 110.788 108.800 0.056 0.000 2.510 136 G HA2 0.292 4.258 3.960 0.010 0.000 0.280 136 G HA3 0.292 4.258 3.960 0.010 0.000 0.280 136 G C -0.506 174.312 174.900 -0.136 0.000 1.386 136 G CA -0.908 44.170 45.100 -0.038 0.000 1.047 136 G HN 0.390 nan 8.290 nan 0.000 0.527 137 K N -0.801 119.542 120.400 -0.095 0.000 2.319 137 K HA 0.032 4.358 4.320 0.010 0.000 0.265 137 K C -0.617 175.919 176.600 -0.106 0.000 1.000 137 K CA 0.035 56.259 56.287 -0.105 0.000 0.943 137 K CB 0.755 33.255 32.500 0.001 0.000 0.950 137 K HN 0.448 nan 8.250 nan 0.000 0.485 138 W N 1.783 123.098 121.300 0.025 0.000 2.295 138 W HA -0.026 4.637 4.660 0.004 0.000 0.335 138 W C 1.120 177.683 176.519 0.074 0.000 1.351 138 W CA 0.058 57.427 57.345 0.040 0.000 1.273 138 W CB -0.054 29.394 29.460 -0.020 0.000 1.214 138 W HN 0.710 nan 8.180 nan 0.000 0.563 139 N N 1.411 120.320 118.700 0.349 0.000 2.244 139 N HA -0.134 4.612 4.740 0.010 0.000 0.183 139 N C -0.407 175.227 175.510 0.207 0.000 1.016 139 N CA 0.716 53.896 53.050 0.217 0.000 0.866 139 N CB 0.065 38.655 38.487 0.173 0.000 0.980 139 N HN 0.387 nan 8.380 nan 0.000 0.430 140 E N -0.473 119.899 120.200 0.286 0.000 2.151 140 E HA 0.396 4.752 4.350 0.010 0.000 0.275 140 E C -0.071 176.702 176.600 0.288 0.000 0.936 140 E CA -0.394 56.138 56.400 0.221 0.000 0.777 140 E CB 1.606 31.376 29.700 0.117 0.000 1.108 140 E HN 0.105 nan 8.360 nan 0.000 0.401 141 A N 2.720 125.648 122.820 0.180 0.000 2.014 141 A HA 0.073 4.399 4.320 0.010 0.000 0.218 141 A C 0.697 178.387 177.584 0.176 0.000 1.163 141 A CA 1.150 53.276 52.037 0.148 0.000 0.652 141 A CB -0.073 18.981 19.000 0.090 0.000 0.808 141 A HN 0.576 nan 8.150 nan 0.000 0.449 142 S N -2.026 113.791 115.700 0.195 0.000 2.588 142 S HA 0.651 5.127 4.470 0.010 0.000 0.269 142 S C -1.546 173.075 174.600 0.035 0.000 1.157 142 S CA -0.937 57.391 58.200 0.214 0.000 0.824 142 S CB 1.458 64.718 63.200 0.100 0.000 1.126 142 S HN 0.148 nan 8.310 nan 0.000 0.464 143 Q N 1.233 120.965 119.800 -0.113 0.000 2.372 143 Q HA 0.584 4.929 4.340 0.010 0.000 0.273 143 Q C -0.992 174.801 176.000 -0.345 0.000 1.078 143 Q CA -0.577 55.004 55.803 -0.370 0.000 0.806 143 Q CB 2.380 30.638 28.738 -0.801 0.000 1.332 143 Q HN 0.979 nan 8.270 nan 0.000 0.435 144 S N 0.932 116.463 115.700 -0.283 0.000 2.541 144 S HA 0.614 5.090 4.470 0.010 0.000 0.283 144 S C -0.447 173.985 174.600 -0.280 0.000 1.196 144 S CA -0.534 57.541 58.200 -0.208 0.000 1.062 144 S CB 0.584 63.736 63.200 -0.080 0.000 1.009 144 S HN 0.370 nan 8.310 nan 0.000 0.502 145 Y N 1.414 121.681 120.300 -0.055 0.000 2.301 145 Y HA 0.329 4.882 4.550 0.005 0.000 0.328 145 Y C 1.139 177.014 175.900 -0.042 0.000 1.242 145 Y CA -0.436 57.632 58.100 -0.053 0.000 1.323 145 Y CB 0.705 39.139 38.460 -0.044 0.000 1.266 145 Y HN 0.673 nan 8.280 nan 0.000 0.527 146 K N 1.721 122.190 120.400 0.115 0.000 2.485 146 K HA 0.264 4.590 4.320 0.010 0.000 0.277 146 K C -0.241 176.403 176.600 0.073 0.000 0.990 146 K CA -0.191 56.133 56.287 0.062 0.000 0.994 146 K CB 0.282 32.809 32.500 0.046 0.000 0.906 146 K HN 0.834 nan 8.250 nan 0.000 0.488 147 A N 4.910 127.757 122.820 0.045 0.000 2.520 147 A HA 0.189 4.515 4.320 0.010 0.000 0.245 147 A C -0.268 177.339 177.584 0.038 0.000 1.072 147 A CA -0.022 52.039 52.037 0.039 0.000 0.761 147 A CB -0.083 18.933 19.000 0.026 0.000 1.004 147 A HN 0.684 nan 8.150 nan 0.000 0.499 148 L N 3.087 124.334 121.223 0.040 0.000 2.298 148 L HA 0.324 4.669 4.340 0.010 0.000 0.284 148 L C 0.012 176.921 176.870 0.065 0.000 1.013 148 L CA -0.399 54.474 54.840 0.054 0.000 0.824 148 L CB 1.660 43.755 42.059 0.060 0.000 1.221 148 L HN 0.668 nan 8.230 nan 0.000 0.418 149 T N 1.413 115.997 114.554 0.049 0.000 2.749 149 T HA 0.186 4.542 4.350 0.010 0.000 0.295 149 T C 0.419 175.131 174.700 0.021 0.000 0.936 149 T CA -0.324 61.796 62.100 0.032 0.000 1.060 149 T CB 0.966 69.841 68.868 0.011 0.000 0.904 149 T HN 0.505 nan 8.240 nan 0.000 0.500 150 S N 5.671 121.390 115.700 0.032 0.000 2.549 150 S HA 0.221 4.697 4.470 0.010 0.000 0.283 150 S C -1.775 172.767 174.600 -0.096 0.000 1.320 150 S CA -1.009 57.162 58.200 -0.047 0.000 1.058 150 S CB 0.100 63.336 63.200 0.060 0.000 0.882 150 S HN 0.551 nan 8.310 nan 0.000 0.498 151 P HA 0.120 nan 4.420 nan 0.000 0.269 151 P C -0.586 176.704 177.300 -0.018 0.000 1.215 151 P CA -0.289 62.717 63.100 -0.157 0.000 0.780 151 P CB 0.208 31.734 31.700 -0.291 0.000 0.898 152 T N 2.822 117.367 114.554 -0.016 0.000 2.749 152 T HA 0.432 4.788 4.350 0.010 0.000 0.295 152 T C 0.361 175.057 174.700 -0.007 0.000 0.936 152 T CA -0.068 62.055 62.100 0.039 0.000 1.060 152 T CB -0.212 68.674 68.868 0.030 0.000 0.904 152 T HN 0.203 nan 8.240 nan 0.000 0.500 153 I N 2.803 123.389 120.570 0.027 0.000 2.410 153 I HA 0.436 4.612 4.170 0.010 0.000 0.286 153 I C 0.662 176.870 176.117 0.153 0.000 1.009 153 I CA -1.257 60.038 61.300 -0.008 0.000 1.111 153 I CB 1.399 39.249 38.000 -0.250 0.000 1.262 153 I HN 0.623 nan 8.210 nan 0.000 0.443 154 A N 4.464 127.355 122.820 0.119 0.000 2.567 154 A HA 0.391 4.717 4.320 0.010 0.000 0.240 154 A C 1.329 179.027 177.584 0.190 0.000 1.053 154 A CA 1.043 53.154 52.037 0.122 0.000 0.755 154 A CB -0.338 18.705 19.000 0.073 0.000 0.978 154 A HN 1.333 nan 8.150 nan 0.000 0.507 155 G N 0.734 109.588 108.800 0.090 0.000 2.175 155 G HA2 -0.225 3.741 3.960 0.010 0.000 0.244 155 G HA3 -0.225 3.741 3.960 0.010 0.000 0.244 155 G C -0.112 174.618 174.900 -0.284 0.000 0.982 155 G CA 0.661 45.709 45.100 -0.087 0.000 0.641 155 G HN 1.038 nan 8.290 nan 0.000 0.527 156 Y N -0.185 120.192 120.300 0.128 0.000 2.581 156 Y HA 0.718 5.274 4.550 0.011 0.000 0.345 156 Y C 0.217 176.249 175.900 0.219 0.000 1.036 156 Y CA -0.427 57.799 58.100 0.209 0.000 1.042 156 Y CB 2.214 40.871 38.460 0.328 0.000 1.289 156 Y HN 0.619 nan 8.280 nan 0.000 0.471 157 A N 2.864 125.903 122.820 0.364 0.000 2.356 157 A HA 0.751 5.077 4.320 0.010 0.000 0.310 157 A C -3.025 174.565 177.584 0.011 0.000 1.075 157 A CA -1.961 50.185 52.037 0.182 0.000 0.746 157 A CB 1.244 20.296 19.000 0.087 0.000 1.221 157 A HN 0.351 nan 8.150 nan 0.000 0.443 158 P HA 0.153 nan 4.420 nan 0.000 0.277 158 P C 0.828 177.958 177.300 -0.283 0.000 1.240 158 P CA -0.081 62.619 63.100 -0.666 0.000 0.798 158 P CB 1.368 32.670 31.700 -0.662 0.000 0.979 159 S N 0.428 115.976 115.700 -0.253 0.000 2.423 159 S HA -0.112 4.364 4.470 0.010 0.000 0.231 159 S C 0.577 175.123 174.600 -0.089 0.000 1.014 159 S CA 0.685 58.813 58.200 -0.120 0.000 0.965 159 S CB -0.401 62.745 63.200 -0.091 0.000 0.785 159 S HN 0.687 nan 8.310 nan 0.000 0.495 160 E N -0.615 119.524 120.200 -0.102 0.000 2.274 160 E HA 0.625 4.981 4.350 0.010 0.000 0.269 160 E C 0.279 176.853 176.600 -0.043 0.000 0.891 160 E CA -0.152 56.216 56.400 -0.054 0.000 0.784 160 E CB 1.543 31.221 29.700 -0.036 0.000 1.225 160 E HN 0.136 nan 8.360 nan 0.000 0.412 161 A N 3.829 126.632 122.820 -0.028 0.000 1.929 161 A HA 0.119 4.445 4.320 0.010 0.000 0.216 161 A C 0.489 178.080 177.584 0.010 0.000 1.176 161 A CA 0.819 52.848 52.037 -0.013 0.000 0.628 161 A CB 0.444 19.440 19.000 -0.007 0.000 0.816 161 A HN 0.313 nan 8.150 nan 0.000 0.444 162 V N 0.507 120.428 119.914 0.012 0.000 2.569 162 V HA 0.329 4.455 4.120 0.010 0.000 0.301 162 V C -0.986 175.119 176.094 0.019 0.000 1.044 162 V CA -0.630 61.683 62.300 0.022 0.000 0.874 162 V CB 1.819 33.651 31.823 0.016 0.000 1.002 162 V HN 0.051 nan 8.190 nan 0.000 0.424 163 V N 5.839 125.769 119.914 0.027 0.000 2.348 163 V HA 0.414 4.540 4.120 0.010 0.000 0.270 163 V C 0.088 176.189 176.094 0.012 0.000 1.037 163 V CA -0.551 61.754 62.300 0.007 0.000 0.872 163 V CB 1.119 32.935 31.823 -0.010 0.000 1.002 163 V HN 0.783 nan 8.190 nan 0.000 0.464 164 K N 6.131 126.541 120.400 0.016 0.000 2.394 164 K HA 0.697 5.022 4.320 0.010 0.000 0.260 164 K C -0.621 176.007 176.600 0.046 0.000 0.967 164 K CA -0.831 55.478 56.287 0.037 0.000 0.855 164 K CB 1.923 34.440 32.500 0.030 0.000 1.101 164 K HN 0.472 nan 8.250 nan 0.000 0.433 165 R N 0.769 121.327 120.500 0.096 0.000 2.869 165 R HA 0.560 4.906 4.340 0.010 0.000 0.263 165 R C -0.732 175.725 176.300 0.261 0.000 1.066 165 R CA -0.952 55.223 56.100 0.125 0.000 0.960 165 R CB 2.089 32.426 30.300 0.063 0.000 1.221 165 R HN 0.502 nan 8.270 nan 0.000 0.474 166 S N -0.525 115.305 115.700 0.217 0.000 2.632 166 S HA 0.625 5.101 4.470 0.010 0.000 0.289 166 S C -0.958 173.768 174.600 0.209 0.000 1.115 166 S CA -0.567 57.724 58.200 0.151 0.000 0.889 166 S CB 2.295 65.524 63.200 0.049 0.000 1.116 166 S HN 0.455 nan 8.310 nan 0.000 0.486 167 S N 1.706 117.487 115.700 0.136 0.000 2.536 167 S HA 0.524 5.000 4.470 0.010 0.000 0.298 167 S C -0.648 174.061 174.600 0.182 0.000 1.083 167 S CA -0.909 57.404 58.200 0.189 0.000 0.995 167 S CB 0.876 64.234 63.200 0.264 0.000 1.058 167 S HN 0.622 nan 8.310 nan 0.000 0.488 168 N N 1.233 119.972 118.700 0.066 0.000 2.483 168 N HA 0.153 4.899 4.740 0.010 0.000 0.269 168 N C 1.169 176.498 175.510 -0.301 0.000 1.209 168 N CA -0.203 52.839 53.050 -0.013 0.000 0.969 168 N CB 1.093 39.561 38.487 -0.031 0.000 1.173 168 N HN 0.671 nan 8.380 nan 0.000 0.475 169 S N -0.505 114.926 115.700 -0.447 0.000 2.481 169 S HA -0.139 4.337 4.470 0.010 0.000 0.231 169 S C 0.843 174.963 174.600 -0.799 0.000 0.996 169 S CA 0.766 58.269 58.200 -1.161 0.000 0.942 169 S CB -0.189 62.661 63.200 -0.583 0.000 0.768 169 S HN 0.655 nan 8.310 nan 0.000 0.520 170 D N 2.049 122.243 120.400 -0.343 0.000 2.355 170 D HA 0.229 4.875 4.640 0.010 0.000 0.218 170 D C 0.684 176.870 176.300 -0.190 0.000 1.004 170 D CA 0.410 54.306 54.000 -0.173 0.000 0.880 170 D CB -0.475 40.293 40.800 -0.054 0.000 0.911 170 D HN 0.530 nan 8.370 nan 0.000 0.528 171 A N 0.502 123.164 122.820 -0.264 0.000 2.440 171 A HA 0.273 4.599 4.320 0.010 0.000 0.251 171 A C 1.004 178.482 177.584 -0.176 0.000 1.089 171 A CA -0.271 51.666 52.037 -0.167 0.000 0.779 171 A CB 0.674 19.609 19.000 -0.109 0.000 1.022 171 A HN 0.035 nan 8.150 nan 0.000 0.492 172 E N 0.469 120.613 120.200 -0.094 0.000 2.340 172 E HA 0.016 4.371 4.350 0.010 0.000 0.194 172 E C 0.559 177.130 176.600 -0.047 0.000 0.996 172 E CA 1.046 57.404 56.400 -0.070 0.000 0.869 172 E CB 0.118 29.798 29.700 -0.034 0.000 0.835 172 E HN 0.787 nan 8.360 nan 0.000 0.493 173 Q N -1.512 118.268 119.800 -0.033 0.000 2.416 173 Q HA 0.603 4.948 4.340 0.010 0.000 0.281 173 Q C 0.176 176.183 176.000 0.011 0.000 1.067 173 Q CA -0.942 54.855 55.803 -0.011 0.000 0.809 173 Q CB 1.326 30.055 28.738 -0.015 0.000 1.418 173 Q HN 0.037 nan 8.270 nan 0.000 0.411 174 G N 1.293 110.115 108.800 0.037 0.000 2.653 174 G HA2 0.476 4.442 3.960 0.010 0.000 0.265 174 G HA3 0.476 4.442 3.960 0.010 0.000 0.265 174 G C -2.293 172.573 174.900 -0.055 0.000 1.237 174 G CA -0.960 44.175 45.100 0.059 0.000 0.946 174 G HN 0.600 nan 8.290 nan 0.000 0.522 175 P HA 0.317 nan 4.420 nan 0.000 0.281 175 P C -0.778 176.409 177.300 -0.189 0.000 1.249 175 P CA -0.136 62.885 63.100 -0.132 0.000 0.810 175 P CB 1.547 33.167 31.700 -0.134 0.000 1.008 176 T N 2.574 117.037 114.554 -0.151 0.000 2.841 176 T HA 0.608 4.964 4.350 0.010 0.000 0.285 176 T C -0.225 174.379 174.700 -0.160 0.000 0.991 176 T CA -0.294 61.688 62.100 -0.197 0.000 0.966 176 T CB 0.523 69.313 68.868 -0.131 0.000 0.962 176 T HN 0.399 nan 8.240 nan 0.000 0.438 177 L N 0.398 121.487 121.223 -0.223 0.000 2.479 177 L HA 0.979 5.324 4.340 0.010 0.000 0.255 177 L C -0.751 176.025 176.870 -0.157 0.000 1.026 177 L CA -0.766 53.988 54.840 -0.143 0.000 0.842 177 L CB 1.831 43.809 42.059 -0.136 0.000 1.444 177 L HN 0.386 nan 8.230 nan 0.000 0.409 178 T N 0.703 115.207 114.554 -0.084 0.000 2.812 178 T HA 0.649 5.005 4.350 0.010 0.000 0.282 178 T C -0.630 174.018 174.700 -0.087 0.000 0.990 178 T CA -0.469 61.590 62.100 -0.070 0.000 0.960 178 T CB 1.784 70.656 68.868 0.007 0.000 0.948 178 T HN 0.514 nan 8.240 nan 0.000 0.438 179 V N 4.800 124.644 119.914 -0.117 0.000 2.465 179 V HA 0.460 4.586 4.120 0.010 0.000 0.279 179 V C 0.014 176.091 176.094 -0.029 0.000 1.045 179 V CA -0.585 61.677 62.300 -0.063 0.000 0.938 179 V CB 1.045 32.890 31.823 0.037 0.000 0.986 179 V HN 0.759 nan 8.190 nan 0.000 0.467 180 I N 4.747 125.266 120.570 -0.086 0.000 2.441 180 I HA 0.412 4.587 4.170 0.010 0.000 0.295 180 I C -1.105 174.941 176.117 -0.118 0.000 0.994 180 I CA -0.640 60.644 61.300 -0.027 0.000 1.144 180 I CB 1.686 39.691 38.000 0.009 0.000 1.314 180 I HN 0.480 nan 8.210 nan 0.000 0.445 181 Y N 3.666 123.965 120.300 -0.001 0.000 2.328 181 Y HA 0.373 4.928 4.550 0.009 0.000 0.337 181 Y C 0.402 176.470 175.900 0.279 0.000 1.008 181 Y CA -0.334 57.808 58.100 0.071 0.000 1.129 181 Y CB 1.820 40.192 38.460 -0.146 0.000 1.185 181 Y HN 0.388 nan 8.280 nan 0.000 0.476 182 T N 3.055 117.857 114.554 0.412 0.000 2.823 182 T HA 0.645 5.001 4.350 0.010 0.000 0.279 182 T C -0.176 174.738 174.700 0.358 0.000 0.998 182 T CA -0.797 61.519 62.100 0.359 0.000 0.994 182 T CB 1.109 70.076 68.868 0.167 0.000 0.960 182 T HN 0.756 nan 8.240 nan 0.000 0.448 183 A N 3.143 126.078 122.820 0.191 0.000 2.498 183 A HA 0.355 4.681 4.320 0.010 0.000 0.239 183 A C 0.456 177.967 177.584 -0.122 0.000 1.068 183 A CA -0.361 51.533 52.037 -0.238 0.000 0.766 183 A CB -0.010 18.827 19.000 -0.271 0.000 1.003 183 A HN 0.789 nan 8.150 nan 0.000 0.497 184 D N 0.000 120.295 120.400 -0.175 0.000 6.856 184 D HA 0.000 4.646 4.640 0.010 0.000 0.175 184 D CA 0.000 53.950 54.000 -0.083 0.000 0.868 184 D CB 0.000 40.753 40.800 -0.078 0.000 0.688 184 D HN 0.000 nan 8.370 nan 0.000 0.683