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 2adi_1_B DATA FIRST_RESID 1 DATA SEQUENCE EVQLVESGGD LVKPGGSLKL ScAASGFTFS SYGMSWVRQT PDKGLEWVAT DATA SEQUENCE ISSGGSYTYY PDNVKGRFTI SRDNAKNTLY LLKSEDTAMY YcARHEDGNF DATA SEQUENCE DYWGQGTTLT VSSAKTTPPS VYPLAPGXXX XXXSMVTLGc LVKGYFPEPV DATA SEQUENCE TVTWNSGSLS SGVHTFPAVL QSDLYTLSSS VTVPSSTWPS ETVTcNVAHP DATA SEQUENCE ASSTKVDKKI VPR 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 E HA 0.000 nan 4.350 nan 0.000 0.291 1 E C 0.000 176.531 176.600 -0.115 0.000 1.382 1 E CA 0.000 56.365 56.400 -0.059 0.000 0.976 1 E CB 0.000 29.687 29.700 -0.021 0.000 0.812 2 V N 3.453 123.193 119.914 -0.289 0.000 2.843 2 V HA -0.055 4.065 4.120 0.001 0.000 0.305 2 V C 0.376 176.339 176.094 -0.217 0.000 1.120 2 V CA 0.968 63.035 62.300 -0.387 0.000 1.254 2 V CB 0.392 31.512 31.823 -1.172 0.000 0.901 2 V HN 0.588 nan 8.190 nan 0.000 0.503 3 Q N 3.565 123.314 119.800 -0.084 0.000 2.281 3 Q HA 0.588 4.928 4.340 0.001 0.000 0.263 3 Q C -1.621 174.384 176.000 0.009 0.000 0.989 3 Q CA -0.581 55.206 55.803 -0.027 0.000 0.852 3 Q CB 2.426 31.156 28.738 -0.014 0.000 1.337 3 Q HN 0.626 nan 8.270 nan 0.000 0.418 4 L N 2.670 123.898 121.223 0.009 0.000 2.372 4 L HA 0.613 4.954 4.340 0.001 0.000 0.274 4 L C -0.924 175.952 176.870 0.009 0.000 0.988 4 L CA -0.924 53.916 54.840 0.000 0.000 0.833 4 L CB 1.868 43.911 42.059 -0.027 0.000 1.236 4 L HN 0.316 nan 8.230 nan 0.000 0.410 5 V N 3.008 122.918 119.914 -0.006 0.000 2.325 5 V HA 0.273 4.393 4.120 0.001 0.000 0.280 5 V C 0.038 176.148 176.094 0.026 0.000 1.016 5 V CA -0.759 61.551 62.300 0.017 0.000 0.818 5 V CB 1.118 32.944 31.823 0.005 0.000 1.019 5 V HN 0.698 nan 8.190 nan 0.000 0.434 6 E N 3.553 123.793 120.200 0.068 0.000 2.318 6 E HA 0.718 5.069 4.350 0.001 0.000 0.265 6 E C -0.291 176.378 176.600 0.116 0.000 1.069 6 E CA -0.498 55.986 56.400 0.140 0.000 0.893 6 E CB 2.071 31.934 29.700 0.272 0.000 1.076 6 E HN 0.640 nan 8.360 nan 0.000 0.414 7 S N -0.995 114.775 115.700 0.117 0.000 2.547 7 S HA 0.694 5.165 4.470 0.001 0.000 0.270 7 S C 0.328 174.950 174.600 0.037 0.000 1.150 7 S CA -0.189 58.047 58.200 0.059 0.000 0.850 7 S CB 1.462 64.684 63.200 0.037 0.000 1.118 7 S HN 1.091 nan 8.310 nan 0.000 0.461 8 G N 0.593 109.392 108.800 -0.003 0.000 2.813 8 G HA2 0.164 4.124 3.960 0.001 0.000 0.194 8 G HA3 0.164 4.124 3.960 0.001 0.000 0.194 8 G C 0.742 175.597 174.900 -0.076 0.000 1.010 8 G CA 0.144 45.219 45.100 -0.042 0.000 0.771 8 G HN 1.646 nan 8.290 nan 0.000 0.485 9 G N 0.041 108.799 108.800 -0.070 0.000 2.583 9 G HA2 0.411 4.371 3.960 0.001 0.000 0.230 9 G HA3 0.411 4.371 3.960 0.001 0.000 0.230 9 G C -0.243 174.620 174.900 -0.061 0.000 1.249 9 G CA 1.536 46.589 45.100 -0.079 0.000 0.857 9 G HN 0.627 nan 8.290 nan 0.000 0.569 10 D N -1.058 119.308 120.400 -0.057 0.000 2.769 10 D HA 0.132 4.773 4.640 0.001 0.000 0.309 10 D C -1.200 175.094 176.300 -0.010 0.000 1.315 10 D CA -0.683 53.296 54.000 -0.035 0.000 0.780 10 D CB 0.538 41.313 40.800 -0.042 0.000 1.312 10 D HN 0.306 nan 8.370 nan 0.000 0.437 11 L N 1.959 123.191 121.223 0.014 0.000 2.259 11 L HA 0.574 4.914 4.340 0.001 0.000 0.288 11 L C -1.012 175.888 176.870 0.050 0.000 1.051 11 L CA -0.456 54.422 54.840 0.063 0.000 0.824 11 L CB 0.603 42.729 42.059 0.111 0.000 1.206 11 L HN 0.164 nan 8.230 nan 0.000 0.429 12 V N 5.088 125.027 119.914 0.043 0.000 2.628 12 V HA 0.340 4.460 4.120 0.001 0.000 0.306 12 V C 0.070 176.188 176.094 0.039 0.000 1.045 12 V CA -1.022 61.291 62.300 0.022 0.000 0.905 12 V CB 2.112 33.927 31.823 -0.013 0.000 0.997 12 V HN 0.662 nan 8.190 nan 0.000 0.436 13 K N 3.982 124.399 120.400 0.027 0.000 2.355 13 K HA 0.246 4.566 4.320 0.001 0.000 0.270 13 K C -2.488 174.127 176.600 0.024 0.000 1.003 13 K CA -1.245 55.057 56.287 0.026 0.000 0.957 13 K CB 0.269 32.778 32.500 0.014 0.000 0.939 13 K HN 0.391 nan 8.250 nan 0.000 0.482 14 P HA -0.073 nan 4.420 nan 0.000 0.265 14 P C 0.504 177.816 177.300 0.021 0.000 1.193 14 P CA 0.876 63.994 63.100 0.029 0.000 0.765 14 P CB 0.552 32.267 31.700 0.025 0.000 0.823 15 G N 1.761 110.576 108.800 0.026 0.000 2.179 15 G HA2 -0.193 3.768 3.960 0.001 0.000 0.260 15 G HA3 -0.193 3.768 3.960 0.001 0.000 0.260 15 G C 0.716 175.622 174.900 0.010 0.000 0.977 15 G CA -0.020 45.091 45.100 0.018 0.000 0.641 15 G HN 0.868 nan 8.290 nan 0.000 0.533 16 G N -0.511 108.293 108.800 0.006 0.000 2.486 16 G HA2 0.599 4.559 3.960 0.001 0.000 0.272 16 G HA3 0.599 4.559 3.960 0.001 0.000 0.272 16 G C 0.094 174.982 174.900 -0.020 0.000 1.426 16 G CA 0.785 45.880 45.100 -0.008 0.000 1.058 16 G HN 1.163 nan 8.290 nan 0.000 0.531 17 S N -1.660 114.015 115.700 -0.042 0.000 2.564 17 S HA 0.675 5.145 4.470 0.001 0.000 0.274 17 S C -1.361 173.177 174.600 -0.103 0.000 1.124 17 S CA -0.396 57.762 58.200 -0.070 0.000 0.869 17 S CB 1.982 65.146 63.200 -0.060 0.000 1.105 17 S HN 0.635 nan 8.310 nan 0.000 0.472 18 L N 1.395 122.523 121.223 -0.159 0.000 2.540 18 L HA 0.647 4.988 4.340 0.001 0.000 0.256 18 L C -1.690 175.042 176.870 -0.231 0.000 1.001 18 L CA -0.326 54.403 54.840 -0.185 0.000 0.843 18 L CB 2.009 43.938 42.059 -0.217 0.000 1.436 18 L HN 0.688 nan 8.230 nan 0.000 0.410 19 K N 3.619 123.899 120.400 -0.199 0.000 2.616 19 K HA 0.530 4.850 4.320 0.001 0.000 0.241 19 K C -1.590 174.913 176.600 -0.162 0.000 0.961 19 K CA -0.468 55.706 56.287 -0.189 0.000 0.942 19 K CB 0.711 33.133 32.500 -0.129 0.000 1.153 19 K HN 0.650 nan 8.250 nan 0.000 0.452 20 L N 2.137 123.191 121.223 -0.282 0.000 2.439 20 L HA 0.430 4.771 4.340 0.001 0.000 0.261 20 L C 0.181 177.058 176.870 0.011 0.000 1.153 20 L CA -0.509 54.187 54.840 -0.241 0.000 0.808 20 L CB 1.492 43.189 42.059 -0.603 0.000 1.126 20 L HN 0.690 nan 8.230 nan 0.000 0.460 21 S N -0.261 115.549 115.700 0.183 0.000 2.541 21 S HA 0.467 4.937 4.470 0.001 0.000 0.271 21 S C -1.130 173.627 174.600 0.262 0.000 1.133 21 S CA -0.877 57.473 58.200 0.250 0.000 0.876 21 S CB 1.645 64.962 63.200 0.195 0.000 1.105 21 S HN 0.664 nan 8.310 nan 0.000 0.470 22 c N 2.401 121.076 118.600 0.124 0.000 2.369 22 c HA 0.862 5.433 4.570 0.001 0.000 0.322 22 c C 0.221 174.219 174.090 -0.154 0.000 1.258 22 c CA -0.061 56.256 56.329 -0.020 0.000 1.487 22 c CB -0.152 42.236 42.510 -0.203 0.000 2.165 22 c HN 1.171 nan 8.230 nan 0.000 0.483 23 A N 4.983 127.726 122.820 -0.128 0.000 2.322 23 A HA 0.746 5.066 4.320 0.001 0.000 0.327 23 A C 0.262 177.744 177.584 -0.170 0.000 1.394 23 A CA -0.011 51.914 52.037 -0.187 0.000 0.921 23 A CB 0.284 19.208 19.000 -0.127 0.000 1.153 23 A HN 1.531 nan 8.150 nan 0.000 0.523 24 A N 2.405 125.063 122.820 -0.269 0.000 2.287 24 A HA 0.878 5.199 4.320 0.001 0.000 0.273 24 A C 0.540 178.010 177.584 -0.190 0.000 1.091 24 A CA 0.330 52.286 52.037 -0.133 0.000 0.817 24 A CB 0.341 19.303 19.000 -0.063 0.000 1.069 24 A HN 2.264 nan 8.150 nan 0.000 0.492 25 S N -1.701 113.964 115.700 -0.059 0.000 2.633 25 S HA 0.582 5.052 4.470 0.001 0.000 0.271 25 S C 0.299 174.921 174.600 0.037 0.000 1.112 25 S CA 0.142 58.283 58.200 -0.098 0.000 0.828 25 S CB 0.561 63.710 63.200 -0.085 0.000 1.086 25 S HN 2.657 nan 8.310 nan 0.000 0.461 26 G N 0.074 108.870 108.800 -0.006 0.000 2.199 26 G HA2 -0.035 3.926 3.960 0.001 0.000 0.254 26 G HA3 -0.035 3.926 3.960 0.001 0.000 0.254 26 G C -0.149 174.826 174.900 0.124 0.000 0.982 26 G CA 0.811 45.935 45.100 0.039 0.000 0.632 26 G HN 2.156 nan 8.290 nan 0.000 0.529 27 F N -1.503 118.384 119.950 -0.104 0.000 2.668 27 F HA 0.725 5.252 4.527 0.000 0.000 0.309 27 F C -0.208 175.600 175.800 0.014 0.000 1.117 27 F CA -0.838 57.112 58.000 -0.084 0.000 0.951 27 F CB 1.060 39.916 39.000 -0.239 0.000 1.323 27 F HN 0.280 nan 8.300 nan 0.000 0.451 28 T N 3.848 118.413 114.554 0.019 0.000 2.933 28 T HA 0.064 4.414 4.350 0.001 0.000 0.263 28 T C 0.965 175.631 174.700 -0.056 0.000 0.925 28 T CA 0.130 62.217 62.100 -0.022 0.000 1.156 28 T CB -0.996 67.952 68.868 0.134 0.000 0.916 28 T HN 0.595 nan 8.240 nan 0.000 0.601 29 F N 4.483 124.056 119.950 -0.628 0.000 2.085 29 F HA -0.181 4.347 4.527 0.001 0.000 0.299 29 F C 2.318 178.128 175.800 0.015 0.000 1.096 29 F CA 2.371 60.079 58.000 -0.487 0.000 1.227 29 F CB -0.549 38.198 39.000 -0.422 0.000 0.983 29 F HN 0.665 nan 8.300 nan 0.000 0.482 30 S N -1.490 114.240 115.700 0.050 0.000 2.871 30 S HA 0.162 4.632 4.470 0.001 0.000 0.254 30 S C 0.747 175.360 174.600 0.021 0.000 1.088 30 S CA 0.392 58.583 58.200 -0.016 0.000 1.166 30 S CB -0.221 63.007 63.200 0.047 0.000 0.826 30 S HN 0.238 nan 8.310 nan 0.000 0.471 31 S N -0.089 115.678 115.700 0.111 0.000 2.847 31 S HA 0.398 4.868 4.470 0.001 0.000 0.254 31 S C -1.053 173.427 174.600 -0.199 0.000 1.039 31 S CA -0.441 57.756 58.200 -0.004 0.000 1.113 31 S CB 0.258 63.471 63.200 0.021 0.000 1.092 31 S HN 0.645 nan 8.310 nan 0.000 0.620 32 Y N 0.373 120.685 120.300 0.020 0.000 2.562 32 Y HA 0.624 5.174 4.550 0.001 0.000 0.345 32 Y C 0.491 176.374 175.900 -0.028 0.000 1.045 32 Y CA -1.359 56.763 58.100 0.037 0.000 1.028 32 Y CB 0.808 39.330 38.460 0.103 0.000 1.297 32 Y HN 0.059 nan 8.280 nan 0.000 0.463 33 G N 2.474 111.400 108.800 0.210 0.000 2.444 33 G HA2 0.534 4.495 3.960 0.001 0.000 0.268 33 G HA3 0.534 4.495 3.960 0.001 0.000 0.268 33 G C -0.599 174.354 174.900 0.088 0.000 1.203 33 G CA -0.513 44.710 45.100 0.204 0.000 0.835 33 G HN 0.301 nan 8.290 nan 0.000 0.543 34 M N 0.274 119.877 119.600 0.005 0.000 2.705 34 M HA 0.700 5.180 4.480 0.001 0.000 0.311 34 M C 0.105 176.334 176.300 -0.120 0.000 1.214 34 M CA -0.948 54.275 55.300 -0.129 0.000 0.920 34 M CB 1.657 34.204 32.600 -0.088 0.000 1.687 34 M HN 0.612 nan 8.290 nan 0.000 0.481 35 S N -0.220 115.320 115.700 -0.266 0.000 2.588 35 S HA 0.728 5.199 4.470 0.001 0.000 0.269 35 S C -2.580 171.805 174.600 -0.359 0.000 1.157 35 S CA -0.622 57.510 58.200 -0.113 0.000 0.824 35 S CB 1.034 64.326 63.200 0.153 0.000 1.126 35 S HN 0.572 nan 8.310 nan 0.000 0.464 36 W N 1.802 123.105 121.300 0.005 0.000 2.656 36 W HA 0.705 5.366 4.660 0.000 0.000 0.327 36 W C -0.991 175.526 176.519 -0.004 0.000 1.041 36 W CA -0.553 56.802 57.345 0.016 0.000 1.229 36 W CB 1.965 31.487 29.460 0.103 0.000 1.397 36 W HN 0.478 nan 8.180 nan 0.000 0.479 37 V N 4.283 124.313 119.914 0.193 0.000 2.588 37 V HA 0.569 4.689 4.120 0.001 0.000 0.304 37 V C -0.104 176.136 176.094 0.244 0.000 1.042 37 V CA -1.322 61.079 62.300 0.169 0.000 0.877 37 V CB 1.571 33.371 31.823 -0.037 0.000 0.996 37 V HN 0.588 nan 8.190 nan 0.000 0.425 38 R N 3.429 123.985 120.500 0.093 0.000 2.720 38 R HA 0.817 5.157 4.340 0.001 0.000 0.272 38 R C -0.813 175.484 176.300 -0.004 0.000 0.991 38 R CA -0.818 55.172 56.100 -0.184 0.000 1.010 38 R CB 2.114 31.950 30.300 -0.774 0.000 1.141 38 R HN 0.695 nan 8.270 nan 0.000 0.494 39 Q N 1.651 121.432 119.800 -0.031 0.000 2.285 39 Q HA 0.296 4.637 4.340 0.001 0.000 0.269 39 Q C -1.531 174.477 176.000 0.013 0.000 1.030 39 Q CA -0.666 55.178 55.803 0.068 0.000 0.788 39 Q CB 2.428 31.296 28.738 0.216 0.000 1.266 39 Q HN 0.904 nan 8.270 nan 0.000 0.438 40 T N 0.500 115.071 114.554 0.028 0.000 2.912 40 T HA 0.549 4.899 4.350 0.001 0.000 0.288 40 T C -1.848 172.879 174.700 0.045 0.000 1.030 40 T CA -1.636 60.483 62.100 0.032 0.000 1.020 40 T CB 1.597 70.487 68.868 0.036 0.000 1.056 40 T HN 0.453 nan 8.240 nan 0.000 0.480 41 P HA -0.118 nan 4.420 nan 0.000 0.216 41 P C 1.041 178.367 177.300 0.044 0.000 1.153 41 P CA 1.418 64.546 63.100 0.046 0.000 0.848 41 P CB 0.085 31.815 31.700 0.050 0.000 0.787 42 D N 0.107 120.535 120.400 0.047 0.000 2.289 42 D HA -0.099 4.541 4.640 0.001 0.000 0.207 42 D C 1.332 177.658 176.300 0.044 0.000 0.966 42 D CA 0.815 54.841 54.000 0.044 0.000 0.868 42 D CB -0.218 40.609 40.800 0.044 0.000 0.943 42 D HN 0.234 nan 8.370 nan 0.000 0.514 43 K N 0.120 120.549 120.400 0.048 0.000 2.374 43 K HA 0.320 4.640 4.320 0.001 0.000 0.202 43 K C 1.059 177.694 176.600 0.059 0.000 1.040 43 K CA 0.273 56.592 56.287 0.052 0.000 1.085 43 K CB 1.537 34.070 32.500 0.056 0.000 0.873 43 K HN 0.217 nan 8.250 nan 0.000 0.539 44 G N 2.203 111.036 108.800 0.055 0.000 2.601 44 G HA2 -0.314 3.647 3.960 0.001 0.000 0.261 44 G HA3 -0.314 3.647 3.960 0.001 0.000 0.261 44 G C -0.277 174.672 174.900 0.082 0.000 1.289 44 G CA -0.582 44.553 45.100 0.059 0.000 0.920 44 G HN 0.149 nan 8.290 nan 0.000 0.571 45 L N 1.258 122.539 121.223 0.096 0.000 2.416 45 L HA 0.526 4.866 4.340 0.001 0.000 0.272 45 L C 0.762 177.741 176.870 0.181 0.000 1.161 45 L CA 0.543 55.473 54.840 0.150 0.000 0.845 45 L CB 0.924 43.076 42.059 0.155 0.000 1.119 45 L HN 0.886 nan 8.230 nan 0.000 0.464 46 E N 2.971 123.297 120.200 0.211 0.000 2.287 46 E HA 0.130 4.481 4.350 0.001 0.000 0.274 46 E C -1.459 175.333 176.600 0.320 0.000 0.896 46 E CA -0.921 55.626 56.400 0.244 0.000 0.788 46 E CB 0.903 30.703 29.700 0.166 0.000 1.244 46 E HN 0.479 nan 8.360 nan 0.000 0.408 47 W N 5.255 126.687 121.300 0.219 0.000 2.264 47 W HA 0.203 4.863 4.660 0.000 0.000 0.331 47 W C -0.348 176.319 176.519 0.246 0.000 1.364 47 W CA 0.191 57.695 57.345 0.265 0.000 1.253 47 W CB 1.140 30.789 29.460 0.316 0.000 1.215 47 W HN 0.479 nan 8.180 nan 0.000 0.561 48 V N 4.813 124.561 119.914 -0.277 0.000 3.307 48 V HA 0.501 4.621 4.120 0.001 0.000 0.244 48 V C 0.690 176.439 176.094 -0.575 0.000 1.196 48 V CA 0.696 62.852 62.300 -0.239 0.000 1.132 48 V CB -0.653 31.296 31.823 0.209 0.000 0.875 48 V HN 0.791 nan 8.190 nan 0.000 0.468 49 A N -1.107 121.205 122.820 -0.846 0.000 2.569 49 A HA 0.677 4.997 4.320 0.001 0.000 0.292 49 A C -0.746 176.801 177.584 -0.062 0.000 1.032 49 A CA -0.184 51.461 52.037 -0.654 0.000 0.669 49 A CB 1.199 20.041 19.000 -0.264 0.000 1.290 49 A HN -0.007 nan 8.150 nan 0.000 0.422 50 T N 0.637 115.302 114.554 0.184 0.000 2.883 50 T HA 0.747 5.097 4.350 0.001 0.000 0.301 50 T C -1.251 173.692 174.700 0.406 0.000 1.158 50 T CA -0.243 62.170 62.100 0.522 0.000 1.007 50 T CB 1.557 70.951 68.868 0.876 0.000 1.186 50 T HN 1.220 nan 8.240 nan 0.000 0.499 51 I N 2.030 122.828 120.570 0.380 0.000 2.610 51 I HA 0.436 4.607 4.170 0.001 0.000 0.289 51 I C 0.094 176.384 176.117 0.287 0.000 1.163 51 I CA -0.513 60.963 61.300 0.293 0.000 1.044 51 I CB 1.785 39.908 38.000 0.206 0.000 1.251 51 I HN 0.819 nan 8.210 nan 0.000 0.424 52 S N 3.825 119.711 115.700 0.310 0.000 2.572 52 S HA 0.005 4.475 4.470 0.001 0.000 0.267 52 S C 1.385 176.045 174.600 0.100 0.000 1.361 52 S CA 0.037 58.386 58.200 0.248 0.000 1.009 52 S CB 1.157 64.525 63.200 0.279 0.000 0.888 52 S HN 0.833 nan 8.310 nan 0.000 0.553 53 S N 0.563 116.299 115.700 0.059 0.000 2.469 53 S HA -0.003 4.468 4.470 0.001 0.000 0.238 53 S C 1.483 176.063 174.600 -0.033 0.000 0.998 53 S CA 0.644 58.833 58.200 -0.019 0.000 0.957 53 S CB -0.963 62.226 63.200 -0.019 0.000 0.764 53 S HN 1.073 nan 8.310 nan 0.000 0.514 54 G N -0.526 108.256 108.800 -0.029 0.000 3.126 54 G HA2 0.463 4.423 3.960 0.001 0.000 0.224 54 G HA3 0.463 4.423 3.960 0.001 0.000 0.224 54 G C 1.045 175.917 174.900 -0.047 0.000 1.142 54 G CA 0.025 45.095 45.100 -0.050 0.000 0.759 54 G HN 1.291 nan 8.290 nan 0.000 0.550 55 G N 0.279 109.068 108.800 -0.019 0.000 2.189 55 G HA2 -0.351 3.609 3.960 0.001 0.000 0.267 55 G HA3 -0.351 3.609 3.960 0.001 0.000 0.267 55 G C 1.512 176.389 174.900 -0.039 0.000 0.975 55 G CA 1.074 46.183 45.100 0.016 0.000 0.644 55 G HN 0.490 nan 8.290 nan 0.000 0.537 56 S N -0.991 114.600 115.700 -0.182 0.000 2.406 56 S HA 0.139 4.609 4.470 0.001 0.000 0.228 56 S C 0.777 175.223 174.600 -0.256 0.000 1.020 56 S CA 0.840 58.837 58.200 -0.338 0.000 0.965 56 S CB -0.038 62.741 63.200 -0.701 0.000 0.798 56 S HN 0.614 nan 8.310 nan 0.000 0.488 57 Y N 1.651 121.949 120.300 -0.002 0.000 2.341 57 Y HA 0.461 5.011 4.550 0.000 0.000 0.338 57 Y C 0.405 176.165 175.900 -0.233 0.000 0.965 57 Y CA -1.177 56.845 58.100 -0.129 0.000 1.108 57 Y CB 1.499 39.913 38.460 -0.077 0.000 1.180 57 Y HN -0.036 nan 8.280 nan 0.000 0.458 58 T N -0.813 113.610 114.554 -0.219 0.000 2.908 58 T HA 0.695 5.045 4.350 0.001 0.000 0.290 58 T C -1.394 172.985 174.700 -0.534 0.000 1.034 58 T CA -0.998 60.979 62.100 -0.205 0.000 1.010 58 T CB 1.528 70.493 68.868 0.162 0.000 1.068 58 T HN 0.424 nan 8.240 nan 0.000 0.481 59 Y N -0.089 120.207 120.300 -0.006 0.000 2.361 59 Y HA 0.579 5.129 4.550 0.000 0.000 0.328 59 Y C -1.374 174.458 175.900 -0.113 0.000 1.044 59 Y CA -1.298 56.910 58.100 0.180 0.000 1.085 59 Y CB 1.556 40.278 38.460 0.435 0.000 1.194 59 Y HN 0.680 nan 8.280 nan 0.000 0.438 60 Y N 3.327 123.795 120.300 0.279 0.000 2.425 60 Y HA 0.564 5.115 4.550 0.000 0.000 0.344 60 Y C -2.569 173.379 175.900 0.080 0.000 0.969 60 Y CA -3.059 55.034 58.100 -0.011 0.000 1.052 60 Y CB 2.052 40.502 38.460 -0.017 0.000 1.215 60 Y HN 0.331 nan 8.280 nan 0.000 0.451 61 P HA 0.038 nan 4.420 nan 0.000 0.276 61 P C 0.029 177.409 177.300 0.133 0.000 1.235 61 P CA 0.001 63.251 63.100 0.251 0.000 0.772 61 P CB 1.433 33.284 31.700 0.251 0.000 0.871 62 D N 2.812 123.291 120.400 0.132 0.000 2.248 62 D HA -0.269 4.371 4.640 0.001 0.000 0.189 62 D C 1.478 177.780 176.300 0.002 0.000 1.011 62 D CA 2.158 56.197 54.000 0.064 0.000 0.868 62 D CB -0.625 40.213 40.800 0.064 0.000 0.931 62 D HN 0.671 nan 8.370 nan 0.000 0.449 63 N N 0.004 118.704 118.700 -0.001 0.000 2.513 63 N HA -0.120 4.621 4.740 0.001 0.000 0.187 63 N C 1.528 176.944 175.510 -0.158 0.000 1.056 63 N CA 0.623 53.643 53.050 -0.050 0.000 0.907 63 N CB 0.168 38.645 38.487 -0.017 0.000 0.954 63 N HN 0.080 nan 8.380 nan 0.000 0.445 64 V N -0.175 119.613 119.914 -0.210 0.000 3.539 64 V HA 0.066 4.186 4.120 0.001 0.000 0.262 64 V C 0.558 176.432 176.094 -0.366 0.000 1.381 64 V CA -0.320 61.690 62.300 -0.483 0.000 1.060 64 V CB 0.146 31.609 31.823 -0.600 0.000 0.842 64 V HN 0.209 nan 8.190 nan 0.000 0.445 65 K N 0.586 120.885 120.400 -0.169 0.000 2.524 65 K HA 0.262 4.582 4.320 0.001 0.000 0.279 65 K C 1.189 177.666 176.600 -0.205 0.000 0.993 65 K CA 1.369 57.543 56.287 -0.187 0.000 1.030 65 K CB 0.276 32.749 32.500 -0.045 0.000 0.891 65 K HN 0.418 nan 8.250 nan 0.000 0.488 66 G N 3.682 112.325 108.800 -0.262 0.000 2.258 66 G HA2 -0.288 3.672 3.960 0.001 0.000 0.233 66 G HA3 -0.288 3.672 3.960 0.001 0.000 0.233 66 G C 0.946 175.773 174.900 -0.122 0.000 1.006 66 G CA 0.408 45.409 45.100 -0.166 0.000 0.620 66 G HN 0.685 nan 8.290 nan 0.000 0.511 67 R N -1.122 119.301 120.500 -0.129 0.000 2.164 67 R HA 0.367 4.708 4.340 0.001 0.000 0.198 67 R C 0.313 176.779 176.300 0.276 0.000 1.028 67 R CA 0.365 56.477 56.100 0.021 0.000 1.083 67 R CB 0.221 30.496 30.300 -0.043 0.000 1.026 67 R HN 0.259 nan 8.270 nan 0.000 0.514 68 F N 1.275 121.159 119.950 -0.110 0.000 2.399 68 F HA 0.362 4.890 4.527 0.000 0.000 0.334 68 F C 0.207 175.962 175.800 -0.076 0.000 1.097 68 F CA -1.069 56.897 58.000 -0.056 0.000 1.076 68 F CB 1.709 40.737 39.000 0.048 0.000 1.162 68 F HN -0.269 nan 8.300 nan 0.000 0.495 69 T N 4.693 119.364 114.554 0.195 0.000 2.934 69 T HA 0.373 4.723 4.350 0.001 0.000 0.328 69 T C -0.188 174.685 174.700 0.289 0.000 1.068 69 T CA -0.338 61.880 62.100 0.197 0.000 1.018 69 T CB 0.716 69.626 68.868 0.071 0.000 1.009 69 T HN 0.482 nan 8.240 nan 0.000 0.471 70 I N 4.131 124.991 120.570 0.484 0.000 2.441 70 I HA 0.514 4.684 4.170 0.001 0.000 0.287 70 I C 0.281 176.593 176.117 0.326 0.000 1.049 70 I CA 0.291 61.810 61.300 0.366 0.000 1.381 70 I CB 0.433 38.631 38.000 0.331 0.000 1.409 70 I HN 0.718 nan 8.210 nan 0.000 0.523 71 S N 7.159 123.063 115.700 0.340 0.000 2.697 71 S HA 0.844 5.314 4.470 0.001 0.000 0.289 71 S C -0.846 173.976 174.600 0.371 0.000 1.149 71 S CA -1.003 57.383 58.200 0.310 0.000 0.850 71 S CB 2.189 65.548 63.200 0.264 0.000 1.151 71 S HN 0.862 nan 8.310 nan 0.000 0.491 72 R N -0.209 120.487 120.500 0.327 0.000 2.604 72 R HA 0.587 4.927 4.340 0.001 0.000 0.270 72 R C -2.250 174.236 176.300 0.310 0.000 1.052 72 R CA -0.629 55.675 56.100 0.339 0.000 0.902 72 R CB 1.375 31.863 30.300 0.314 0.000 1.233 72 R HN 0.580 nan 8.270 nan 0.000 0.455 73 D N 2.370 122.949 120.400 0.297 0.000 2.479 73 D HA 0.158 4.799 4.640 0.001 0.000 0.247 73 D C -0.380 176.033 176.300 0.189 0.000 1.119 73 D CA -0.418 53.716 54.000 0.224 0.000 0.922 73 D CB 0.770 41.714 40.800 0.241 0.000 1.014 73 D HN 0.581 nan 8.370 nan 0.000 0.510 74 N N 1.940 120.781 118.700 0.235 0.000 2.430 74 N HA -0.155 4.585 4.740 0.001 0.000 0.186 74 N C 1.473 177.057 175.510 0.123 0.000 1.032 74 N CA 0.671 53.882 53.050 0.268 0.000 0.893 74 N CB 0.248 38.849 38.487 0.190 0.000 0.957 74 N HN 0.518 nan 8.380 nan 0.000 0.442 75 A N 1.232 124.094 122.820 0.069 0.000 1.840 75 A HA -0.058 4.263 4.320 0.001 0.000 0.214 75 A C 2.075 179.642 177.584 -0.028 0.000 1.198 75 A CA 1.273 53.324 52.037 0.023 0.000 0.608 75 A CB -0.202 18.815 19.000 0.029 0.000 0.839 75 A HN 0.066 nan 8.150 nan 0.000 0.443 76 K N -0.421 119.951 120.400 -0.047 0.000 2.459 76 K HA 0.088 4.409 4.320 0.001 0.000 0.193 76 K C -0.288 176.152 176.600 -0.267 0.000 1.030 76 K CA 0.501 56.721 56.287 -0.112 0.000 1.026 76 K CB -0.230 32.232 32.500 -0.065 0.000 0.809 76 K HN 0.634 nan 8.250 nan 0.000 0.504 77 N N -0.073 118.397 118.700 -0.383 0.000 2.756 77 N HA -0.150 4.591 4.740 0.001 0.000 0.248 77 N C -1.342 173.442 175.510 -1.210 0.000 1.062 77 N CA 1.079 53.555 53.050 -0.958 0.000 0.696 77 N CB -1.407 36.681 38.487 -0.665 0.000 0.946 77 N HN 0.036 nan 8.380 nan 0.000 0.548 78 T N 0.367 114.418 114.554 -0.838 0.000 2.876 78 T HA 0.618 4.968 4.350 0.001 0.000 0.289 78 T C -0.724 173.729 174.700 -0.411 0.000 1.014 78 T CA -0.615 61.101 62.100 -0.641 0.000 0.986 78 T CB 2.090 70.636 68.868 -0.536 0.000 1.021 78 T HN 0.197 nan 8.240 nan 0.000 0.458 79 L N 3.698 124.758 121.223 -0.272 0.000 2.305 79 L HA 0.662 5.003 4.340 0.001 0.000 0.284 79 L C -1.645 175.246 176.870 0.034 0.000 1.013 79 L CA -0.452 54.414 54.840 0.043 0.000 0.819 79 L CB 0.374 42.531 42.059 0.163 0.000 1.227 79 L HN 0.579 nan 8.230 nan 0.000 0.417 80 Y N 4.832 125.365 120.300 0.388 0.000 2.568 80 Y HA 0.780 5.330 4.550 0.000 0.000 0.327 80 Y C -0.037 176.002 175.900 0.232 0.000 1.163 80 Y CA -0.562 57.716 58.100 0.297 0.000 1.219 80 Y CB 1.646 40.183 38.460 0.128 0.000 1.308 80 Y HN 0.676 nan 8.280 nan 0.000 0.503 81 L N 0.212 121.446 121.223 0.019 0.000 2.630 81 L HA 0.741 5.081 4.340 0.001 0.000 0.249 81 L C -2.216 174.433 176.870 -0.369 0.000 1.130 81 L CA -0.726 53.870 54.840 -0.407 0.000 0.987 81 L CB 2.110 43.332 42.059 -1.395 0.000 1.575 81 L HN 0.421 nan 8.230 nan 0.000 0.386 82 L N 0.822 122.088 121.223 0.072 0.000 2.731 82 L HA 0.467 4.807 4.340 0.001 0.000 0.256 82 L C -1.272 175.650 176.870 0.087 0.000 0.947 82 L CA -0.623 54.278 54.840 0.102 0.000 0.914 82 L CB 2.027 44.120 42.059 0.056 0.000 1.470 82 L HN 0.661 nan 8.230 nan 0.000 0.421 83 K N -0.204 120.261 120.400 0.109 0.000 2.400 83 K HA 0.590 4.910 4.320 0.001 0.000 0.246 83 K C 0.682 177.339 176.600 0.094 0.000 0.995 83 K CA -0.692 55.644 56.287 0.083 0.000 0.840 83 K CB 2.192 34.734 32.500 0.070 0.000 1.293 83 K HN 0.445 nan 8.250 nan 0.000 0.445 84 S N 1.122 116.867 115.700 0.076 0.000 2.370 84 S HA -0.153 4.317 4.470 0.001 0.000 0.226 84 S C 0.964 175.621 174.600 0.096 0.000 1.033 84 S CA 1.584 59.833 58.200 0.083 0.000 1.011 84 S CB -0.232 63.006 63.200 0.063 0.000 0.852 84 S HN 0.558 nan 8.310 nan 0.000 0.457 85 E N 1.251 121.502 120.200 0.085 0.000 2.533 85 E HA -0.044 4.306 4.350 0.001 0.000 0.203 85 E C 0.630 177.304 176.600 0.124 0.000 1.101 85 E CA 0.492 56.945 56.400 0.088 0.000 0.894 85 E CB -0.189 29.551 29.700 0.066 0.000 0.843 85 E HN 0.342 nan 8.360 nan 0.000 0.552 86 D N -0.344 120.153 120.400 0.162 0.000 2.367 86 D HA 0.004 4.644 4.640 0.001 0.000 0.207 86 D C -0.097 176.363 176.300 0.266 0.000 1.034 86 D CA 0.321 54.478 54.000 0.261 0.000 0.861 86 D CB 0.162 41.146 40.800 0.306 0.000 0.943 86 D HN -0.006 nan 8.370 nan 0.000 0.515 87 T N 1.370 116.034 114.554 0.183 0.000 2.867 87 T HA 0.472 4.822 4.350 0.001 0.000 0.297 87 T C 0.194 174.985 174.700 0.151 0.000 0.989 87 T CA 0.228 62.431 62.100 0.171 0.000 1.159 87 T CB 0.709 69.660 68.868 0.138 0.000 0.928 87 T HN 0.181 nan 8.240 nan 0.000 0.538 88 A N 3.667 126.591 122.820 0.173 0.000 2.441 88 A HA 0.556 4.876 4.320 0.001 0.000 0.295 88 A C -1.105 176.519 177.584 0.067 0.000 0.992 88 A CA -0.958 51.107 52.037 0.047 0.000 0.603 88 A CB 0.742 19.674 19.000 -0.112 0.000 1.385 88 A HN 0.788 nan 8.150 nan 0.000 0.470 89 M N 1.097 120.657 119.600 -0.067 0.000 2.144 89 M HA 0.685 5.166 4.480 0.001 0.000 0.356 89 M C -1.858 174.301 176.300 -0.234 0.000 1.217 89 M CA -0.149 55.093 55.300 -0.097 0.000 1.087 89 M CB 0.418 32.909 32.600 -0.182 0.000 1.609 89 M HN 0.577 nan 8.290 nan 0.000 0.467 90 Y N 4.388 124.588 120.300 -0.168 0.000 2.341 90 Y HA 0.429 4.980 4.550 0.000 0.000 0.337 90 Y C -1.216 174.669 175.900 -0.025 0.000 1.014 90 Y CA -0.327 57.766 58.100 -0.012 0.000 1.111 90 Y CB 0.923 39.431 38.460 0.080 0.000 1.194 90 Y HN 0.536 nan 8.280 nan 0.000 0.462 91 Y N 1.351 121.878 120.300 0.380 0.000 2.420 91 Y HA 0.456 5.006 4.550 0.000 0.000 0.334 91 Y C 0.079 175.991 175.900 0.020 0.000 1.094 91 Y CA -0.881 57.365 58.100 0.242 0.000 1.126 91 Y CB 1.453 40.096 38.460 0.305 0.000 1.217 91 Y HN 0.634 nan 8.280 nan 0.000 0.462 92 c N 3.250 121.814 118.600 -0.060 0.000 2.330 92 c HA 0.932 5.502 4.570 0.001 0.000 0.344 92 c C -0.198 173.603 174.090 -0.480 0.000 1.273 92 c CA -0.198 55.753 56.329 -0.631 0.000 1.879 92 c CB -1.307 40.831 42.510 -0.620 0.000 2.376 92 c HN 0.866 nan 8.230 nan 0.000 0.534 93 A N 5.955 128.396 122.820 -0.632 0.000 2.572 93 A HA 0.832 5.152 4.320 0.001 0.000 0.295 93 A C -1.015 176.275 177.584 -0.489 0.000 1.072 93 A CA -0.681 50.945 52.037 -0.685 0.000 0.691 93 A CB 1.204 19.415 19.000 -1.315 0.000 1.291 93 A HN 0.976 nan 8.150 nan 0.000 0.404 94 R N 0.549 120.826 120.500 -0.371 0.000 2.604 94 R HA 0.592 4.933 4.340 0.001 0.000 0.287 94 R C -1.045 175.173 176.300 -0.136 0.000 0.970 94 R CA -0.462 55.478 56.100 -0.268 0.000 0.946 94 R CB 0.899 31.011 30.300 -0.314 0.000 1.127 94 R HN 0.952 nan 8.270 nan 0.000 0.473 95 H N 0.624 119.734 119.070 0.065 0.000 2.479 95 H HA 0.069 4.626 4.556 0.001 0.000 0.335 95 H C 0.147 175.557 175.328 0.136 0.000 1.142 95 H CA -0.661 55.412 56.048 0.042 0.000 1.234 95 H CB 1.937 31.698 29.762 -0.002 0.000 1.503 95 H HN 0.633 nan 8.280 nan 0.000 0.510 96 E N 0.507 120.840 120.200 0.221 0.000 2.494 96 E HA -0.018 4.332 4.350 0.001 0.000 0.193 96 E C -0.245 176.432 176.600 0.128 0.000 1.074 96 E CA 0.148 56.691 56.400 0.239 0.000 0.867 96 E CB 0.429 30.202 29.700 0.122 0.000 0.924 96 E HN 0.426 nan 8.360 nan 0.000 0.502 97 D N -0.888 119.573 120.400 0.103 0.000 2.467 97 D HA 0.293 4.934 4.640 0.001 0.000 0.245 97 D C 0.616 176.915 176.300 -0.002 0.000 1.038 97 D CA -0.610 53.383 54.000 -0.013 0.000 1.038 97 D CB 1.642 42.396 40.800 -0.076 0.000 1.278 97 D HN 0.105 nan 8.370 nan 0.000 0.564 98 G N 0.439 109.212 108.800 -0.045 0.000 2.939 98 G HA2 -0.081 3.879 3.960 0.001 0.000 0.210 98 G HA3 -0.081 3.879 3.960 0.001 0.000 0.210 98 G C 0.923 175.867 174.900 0.073 0.000 1.160 98 G CA 0.082 45.174 45.100 -0.014 0.000 0.770 98 G HN 0.420 nan 8.290 nan 0.000 0.543 99 N N -0.898 117.835 118.700 0.055 0.000 2.145 99 N HA 0.266 5.006 4.740 0.001 0.000 0.219 99 N C -0.895 174.582 175.510 -0.055 0.000 1.266 99 N CA -0.248 52.858 53.050 0.092 0.000 0.902 99 N CB 0.725 39.248 38.487 0.060 0.000 1.078 99 N HN 0.174 nan 8.380 nan 0.000 0.513 100 F N 0.462 120.472 119.950 0.100 0.000 2.496 100 F HA 0.260 4.788 4.527 0.001 0.000 0.341 100 F C 0.535 176.349 175.800 0.023 0.000 1.134 100 F CA -0.997 57.008 58.000 0.009 0.000 0.968 100 F CB 1.588 40.522 39.000 -0.111 0.000 1.205 100 F HN -0.048 nan 8.300 nan 0.000 0.436 101 D N 1.546 121.993 120.400 0.078 0.000 2.262 101 D HA -0.052 4.589 4.640 0.001 0.000 0.212 101 D C -0.167 175.942 176.300 -0.319 0.000 0.964 101 D CA 0.937 54.872 54.000 -0.109 0.000 0.875 101 D CB -0.008 40.708 40.800 -0.140 0.000 0.996 101 D HN 0.358 nan 8.370 nan 0.000 0.497 102 Y N -0.990 119.263 120.300 -0.078 0.000 2.376 102 Y HA 0.419 4.969 4.550 0.000 0.000 0.340 102 Y C -0.739 175.018 175.900 -0.239 0.000 0.965 102 Y CA -1.237 56.809 58.100 -0.089 0.000 1.078 102 Y CB 1.550 39.875 38.460 -0.225 0.000 1.193 102 Y HN -0.209 nan 8.280 nan 0.000 0.452 103 W N 1.298 122.613 121.300 0.024 0.000 2.639 103 W HA 0.692 5.352 4.660 0.001 0.000 0.347 103 W C 0.421 176.937 176.519 -0.005 0.000 1.067 103 W CA -0.861 56.446 57.345 -0.064 0.000 1.218 103 W CB 1.285 30.633 29.460 -0.187 0.000 1.393 103 W HN 0.647 nan 8.180 nan 0.000 0.557 104 G N 0.396 109.320 108.800 0.207 0.000 2.510 104 G HA2 0.147 4.107 3.960 0.001 0.000 0.280 104 G HA3 0.147 4.107 3.960 0.001 0.000 0.280 104 G C 0.348 175.426 174.900 0.296 0.000 1.386 104 G CA -0.240 44.972 45.100 0.187 0.000 1.047 104 G HN 0.421 nan 8.290 nan 0.000 0.527 105 Q N -0.645 119.299 119.800 0.241 0.000 2.250 105 Q HA 0.221 4.561 4.340 0.001 0.000 0.200 105 Q C 1.156 177.343 176.000 0.311 0.000 0.941 105 Q CA 1.045 56.993 55.803 0.242 0.000 0.872 105 Q CB 0.359 29.177 28.738 0.134 0.000 0.965 105 Q HN 1.105 nan 8.270 nan 0.000 0.480 106 G N 0.380 109.320 108.800 0.233 0.000 2.674 106 G HA2 -0.111 3.850 3.960 0.001 0.000 0.686 106 G HA3 -0.111 3.850 3.960 0.001 0.000 0.686 106 G C -0.914 173.974 174.900 -0.019 0.000 1.195 106 G CA -0.178 44.881 45.100 -0.067 0.000 0.776 106 G HN 0.071 nan 8.290 nan 0.000 0.654 107 T N 0.179 114.714 114.554 -0.030 0.000 2.952 107 T HA 0.792 5.142 4.350 0.001 0.000 0.305 107 T C 0.299 175.015 174.700 0.025 0.000 1.064 107 T CA 0.649 62.761 62.100 0.020 0.000 1.008 107 T CB 1.408 70.312 68.868 0.062 0.000 1.078 107 T HN 1.936 nan 8.240 nan 0.000 0.459 108 T N 2.808 117.369 114.554 0.011 0.000 2.829 108 T HA 0.699 5.049 4.350 0.001 0.000 0.282 108 T C -0.593 174.127 174.700 0.034 0.000 0.990 108 T CA -0.825 61.297 62.100 0.037 0.000 1.028 108 T CB 1.129 70.001 68.868 0.006 0.000 0.951 108 T HN 0.451 nan 8.240 nan 0.000 0.460 109 L N 3.210 124.486 121.223 0.089 0.000 2.342 109 L HA 0.611 4.951 4.340 0.001 0.000 0.276 109 L C -0.488 176.434 176.870 0.087 0.000 0.997 109 L CA -0.146 54.718 54.840 0.039 0.000 0.838 109 L CB 1.789 43.822 42.059 -0.043 0.000 1.224 109 L HN 0.846 nan 8.230 nan 0.000 0.416 110 T N 4.875 119.466 114.554 0.062 0.000 2.770 110 T HA 0.418 4.769 4.350 0.001 0.000 0.297 110 T C -0.320 174.448 174.700 0.113 0.000 0.997 110 T CA -0.279 61.880 62.100 0.098 0.000 0.949 110 T CB 1.058 69.973 68.868 0.078 0.000 0.941 110 T HN 0.344 nan 8.240 nan 0.000 0.457 111 V N 4.030 124.017 119.914 0.122 0.000 2.304 111 V HA 0.539 4.659 4.120 0.001 0.000 0.262 111 V C 0.291 176.460 176.094 0.125 0.000 1.061 111 V CA -0.054 62.309 62.300 0.105 0.000 0.872 111 V CB 0.616 32.497 31.823 0.095 0.000 1.077 111 V HN 0.894 nan 8.190 nan 0.000 0.480 112 S N 2.902 118.685 115.700 0.139 0.000 2.651 112 S HA 0.541 5.011 4.470 0.001 0.000 0.279 112 S C 0.865 175.502 174.600 0.061 0.000 1.148 112 S CA -0.142 58.135 58.200 0.128 0.000 0.837 112 S CB 2.460 65.824 63.200 0.273 0.000 1.138 112 S HN 0.514 nan 8.310 nan 0.000 0.478 113 S N 1.222 116.916 115.700 -0.009 0.000 2.460 113 S HA 0.368 4.838 4.470 0.001 0.000 0.226 113 S C 0.937 175.481 174.600 -0.092 0.000 1.057 113 S CA 0.351 58.529 58.200 -0.037 0.000 0.948 113 S CB -0.439 62.731 63.200 -0.050 0.000 0.822 113 S HN 1.086 nan 8.310 nan 0.000 0.512 114 A N 2.609 125.295 122.820 -0.223 0.000 2.624 114 A HA 0.027 4.347 4.320 0.001 0.000 0.231 114 A C 0.248 177.676 177.584 -0.260 0.000 1.034 114 A CA 0.587 52.372 52.037 -0.421 0.000 0.754 114 A CB -0.053 18.321 19.000 -1.043 0.000 0.953 114 A HN 0.421 nan 8.150 nan 0.000 0.509 115 K N 1.442 121.739 120.400 -0.172 0.000 2.144 115 K HA 0.366 4.686 4.320 0.001 0.000 0.270 115 K C 0.281 176.956 176.600 0.125 0.000 1.005 115 K CA -0.373 55.913 56.287 -0.003 0.000 0.932 115 K CB 0.844 33.342 32.500 -0.003 0.000 1.021 115 K HN 0.722 nan 8.250 nan 0.000 0.462 116 T N 1.206 115.888 114.554 0.214 0.000 2.855 116 T HA 0.059 4.409 4.350 0.001 0.000 0.322 116 T C 0.183 175.034 174.700 0.252 0.000 1.088 116 T CA 0.332 62.615 62.100 0.306 0.000 1.104 116 T CB 0.487 69.469 68.868 0.190 0.000 0.996 116 T HN 0.659 nan 8.240 nan 0.000 0.549 117 T N 3.428 118.185 114.554 0.338 0.000 4.252 117 T HA 0.324 4.674 4.350 0.001 0.000 0.395 117 T C -3.071 171.806 174.700 0.296 0.000 1.131 117 T CA -1.284 60.965 62.100 0.249 0.000 1.087 117 T CB 1.146 70.115 68.868 0.168 0.000 1.218 117 T HN 0.295 nan 8.240 nan 0.000 0.470 118 P HA 0.269 nan 4.420 nan 0.000 0.269 118 P C -2.666 174.685 177.300 0.085 0.000 1.211 118 P CA -0.847 62.391 63.100 0.231 0.000 0.781 118 P CB -0.207 31.585 31.700 0.152 0.000 0.877 119 P HA 0.194 nan 4.420 nan 0.000 0.280 119 P C -0.780 176.462 177.300 -0.096 0.000 1.272 119 P CA -0.515 62.565 63.100 -0.033 0.000 0.819 119 P CB 0.868 32.468 31.700 -0.167 0.000 1.122 120 S N 0.102 115.695 115.700 -0.179 0.000 2.498 120 S HA 0.337 4.807 4.470 0.001 0.000 0.324 120 S C -0.068 174.151 174.600 -0.636 0.000 1.071 120 S CA -0.584 57.389 58.200 -0.379 0.000 1.113 120 S CB 0.445 63.398 63.200 -0.411 0.000 0.976 120 S HN 0.160 nan 8.310 nan 0.000 0.462 121 V N 4.850 124.494 119.914 -0.451 0.000 2.432 121 V HA 0.404 4.525 4.120 0.001 0.000 0.275 121 V C -0.861 175.066 176.094 -0.277 0.000 1.043 121 V CA -0.411 61.686 62.300 -0.338 0.000 0.925 121 V CB 0.081 31.796 31.823 -0.180 0.000 0.985 121 V HN 0.816 nan 8.190 nan 0.000 0.466 122 Y N 5.581 125.892 120.300 0.018 0.000 2.391 122 Y HA 0.482 5.032 4.550 0.001 0.000 0.341 122 Y C -2.236 173.689 175.900 0.043 0.000 0.965 122 Y CA -2.740 55.378 58.100 0.031 0.000 1.067 122 Y CB 2.803 41.285 38.460 0.037 0.000 1.199 122 Y HN 0.440 nan 8.280 nan 0.000 0.450 123 P HA 0.182 nan 4.420 nan 0.000 0.280 123 P C -0.894 176.500 177.300 0.157 0.000 1.244 123 P CA -0.180 63.023 63.100 0.171 0.000 0.784 123 P CB 1.639 33.433 31.700 0.157 0.000 0.913 124 L N 2.654 123.967 121.223 0.151 0.000 2.321 124 L HA 0.485 4.825 4.340 0.001 0.000 0.272 124 L C 0.636 177.544 176.870 0.063 0.000 1.050 124 L CA -0.661 54.242 54.840 0.104 0.000 0.893 124 L CB 0.851 42.970 42.059 0.100 0.000 1.272 124 L HN 0.380 nan 8.230 nan 0.000 0.435 125 A N 3.918 126.785 122.820 0.078 0.000 2.306 125 A HA 0.660 4.981 4.320 0.001 0.000 0.314 125 A C -1.537 176.093 177.584 0.077 0.000 1.164 125 A CA -1.265 50.822 52.037 0.083 0.000 0.822 125 A CB 0.774 19.899 19.000 0.208 0.000 1.130 125 A HN 0.482 nan 8.150 nan 0.000 0.496 126 P HA -0.109 nan 4.420 nan 0.000 0.216 126 P C 0.960 178.310 177.300 0.083 0.000 0.860 126 P CA 2.473 65.618 63.100 0.075 0.000 1.042 126 P CB -0.256 31.537 31.700 0.155 0.000 0.716 135 M N 0.993 120.600 119.600 0.012 0.000 2.234 135 M HA 0.646 5.126 4.480 0.001 0.000 0.267 135 M C -0.721 175.574 176.300 -0.008 0.000 1.022 135 M CA -0.836 54.468 55.300 0.007 0.000 0.993 135 M CB 1.353 33.947 32.600 -0.010 0.000 1.836 135 M HN 0.719 nan 8.290 nan 0.000 0.479 136 V N 2.838 122.757 119.914 0.009 0.000 3.032 136 V HA 0.255 4.375 4.120 0.001 0.000 0.307 136 V C -0.199 175.811 176.094 -0.141 0.000 1.097 136 V CA 1.311 63.592 62.300 -0.032 0.000 1.191 136 V CB 1.386 33.229 31.823 0.034 0.000 0.964 136 V HN 1.020 nan 8.190 nan 0.000 0.494 137 T N 7.697 122.146 114.554 -0.174 0.000 2.840 137 T HA 0.560 4.910 4.350 0.001 0.000 0.287 137 T C -0.523 174.006 174.700 -0.286 0.000 0.991 137 T CA -0.274 61.698 62.100 -0.214 0.000 0.964 137 T CB 0.782 69.583 68.868 -0.112 0.000 0.954 137 T HN 0.571 nan 8.240 nan 0.000 0.438 138 L N 1.936 122.917 121.223 -0.403 0.000 2.313 138 L HA 0.998 5.339 4.340 0.001 0.000 0.268 138 L C 0.682 177.416 176.870 -0.226 0.000 1.010 138 L CA -1.083 53.527 54.840 -0.383 0.000 0.814 138 L CB 1.719 43.435 42.059 -0.571 0.000 1.304 138 L HN 0.734 nan 8.230 nan 0.000 0.441 139 G N -0.851 107.964 108.800 0.026 0.000 2.684 139 G HA2 0.561 4.521 3.960 0.001 0.000 0.290 139 G HA3 0.561 4.521 3.960 0.001 0.000 0.290 139 G C -2.233 172.928 174.900 0.436 0.000 1.425 139 G CA -0.350 44.908 45.100 0.264 0.000 0.822 139 G HN 0.631 nan 8.290 nan 0.000 0.482 140 c N 0.117 118.978 118.600 0.435 0.000 2.626 140 c HA 0.776 5.346 4.570 0.001 0.000 0.310 140 c C -0.942 173.238 174.090 0.150 0.000 1.191 140 c CA -0.630 55.821 56.329 0.204 0.000 1.517 140 c CB 0.941 43.416 42.510 -0.058 0.000 2.102 140 c HN 0.797 nan 8.230 nan 0.000 0.479 141 L N 6.399 127.688 121.223 0.111 0.000 2.366 141 L HA 0.607 4.948 4.340 0.001 0.000 0.266 141 L C -0.625 176.257 176.870 0.020 0.000 1.010 141 L CA 0.032 54.935 54.840 0.105 0.000 0.879 141 L CB 1.102 43.262 42.059 0.169 0.000 1.228 141 L HN 0.507 nan 8.230 nan 0.000 0.439 142 V N 4.487 124.408 119.914 0.011 0.000 2.488 142 V HA 0.456 4.577 4.120 0.001 0.000 0.277 142 V C 0.205 176.351 176.094 0.086 0.000 1.046 142 V CA -0.388 61.892 62.300 -0.033 0.000 0.986 142 V CB 0.940 32.716 31.823 -0.078 0.000 0.989 142 V HN 0.764 nan 8.190 nan 0.000 0.475 143 K N 2.864 123.283 120.400 0.032 0.000 2.527 143 K HA 0.587 4.907 4.320 0.001 0.000 0.260 143 K C 0.344 176.993 176.600 0.083 0.000 0.937 143 K CA -0.035 56.304 56.287 0.087 0.000 0.826 143 K CB 2.010 34.544 32.500 0.057 0.000 1.359 143 K HN 1.008 nan 8.250 nan 0.000 0.434 144 G N 2.696 111.531 108.800 0.059 0.000 2.256 144 G HA2 -0.269 3.692 3.960 0.001 0.000 0.272 144 G HA3 -0.269 3.692 3.960 0.001 0.000 0.272 144 G C -0.817 174.130 174.900 0.078 0.000 1.076 144 G CA 1.012 46.132 45.100 0.033 0.000 0.882 144 G HN 0.635 nan 8.290 nan 0.000 0.497 145 Y N -2.334 117.972 120.300 0.010 0.000 2.621 145 Y HA 0.906 5.456 4.550 0.000 0.000 0.334 145 Y C -0.499 175.522 175.900 0.202 0.000 1.074 145 Y CA -3.029 55.051 58.100 -0.033 0.000 1.149 145 Y CB 1.535 39.780 38.460 -0.359 0.000 1.302 145 Y HN 0.608 nan 8.280 nan 0.000 0.501 146 F N 1.956 122.027 119.950 0.201 0.000 2.714 146 F HA 0.503 5.031 4.527 0.000 0.000 0.313 146 F C -3.100 172.964 175.800 0.441 0.000 1.104 146 F CA -1.650 56.523 58.000 0.289 0.000 1.005 146 F CB 1.877 40.942 39.000 0.108 0.000 1.268 146 F HN 0.499 nan 8.300 nan 0.000 0.449 147 P HA 0.266 nan 4.420 nan 0.000 0.310 147 P C -0.965 176.306 177.300 -0.049 0.000 1.309 147 P CA -0.175 62.473 63.100 -0.755 0.000 0.769 147 P CB 1.222 32.547 31.700 -0.624 0.000 1.327 148 E N 0.074 120.138 120.200 -0.227 0.000 2.371 148 E HA 0.275 4.625 4.350 0.001 0.000 0.257 148 E C -1.692 174.875 176.600 -0.055 0.000 1.134 148 E CA -1.031 55.275 56.400 -0.157 0.000 0.919 148 E CB -0.113 29.348 29.700 -0.399 0.000 1.025 148 E HN 0.457 nan 8.360 nan 0.000 0.438 149 P HA 0.379 nan 4.420 nan 0.000 0.292 149 P C -1.163 176.126 177.300 -0.019 0.000 1.304 149 P CA -0.623 62.447 63.100 -0.050 0.000 0.848 149 P CB 1.533 33.194 31.700 -0.064 0.000 1.260 150 V N -0.397 119.442 119.914 -0.126 0.000 2.569 150 V HA 0.328 4.449 4.120 0.001 0.000 0.301 150 V C -0.494 175.499 176.094 -0.167 0.000 1.044 150 V CA -0.256 61.912 62.300 -0.220 0.000 0.874 150 V CB 1.835 33.255 31.823 -0.672 0.000 1.002 150 V HN 0.614 nan 8.190 nan 0.000 0.424 151 T N 5.651 120.129 114.554 -0.127 0.000 2.909 151 T HA 0.642 4.993 4.350 0.001 0.000 0.289 151 T C -0.583 174.036 174.700 -0.135 0.000 1.005 151 T CA -0.224 61.813 62.100 -0.106 0.000 1.084 151 T CB 1.439 70.259 68.868 -0.080 0.000 0.975 151 T HN 0.518 nan 8.240 nan 0.000 0.509 152 V N 3.285 123.126 119.914 -0.121 0.000 2.612 152 V HA 0.658 4.778 4.120 0.001 0.000 0.301 152 V C 0.043 176.042 176.094 -0.160 0.000 1.059 152 V CA -0.826 61.372 62.300 -0.170 0.000 0.886 152 V CB 2.063 33.794 31.823 -0.152 0.000 1.007 152 V HN 1.161 nan 8.190 nan 0.000 0.426 153 T N 0.305 114.712 114.554 -0.247 0.000 2.883 153 T HA 0.756 5.106 4.350 0.001 0.000 0.296 153 T C -1.491 172.991 174.700 -0.362 0.000 1.117 153 T CA -0.733 61.264 62.100 -0.172 0.000 1.006 153 T CB 1.990 70.815 68.868 -0.073 0.000 1.191 153 T HN 0.404 nan 8.240 nan 0.000 0.508 154 W N 0.806 122.091 121.300 -0.024 0.000 2.632 154 W HA 0.568 5.229 4.660 0.001 0.000 0.328 154 W C 0.198 176.711 176.519 -0.011 0.000 1.044 154 W CA -0.457 56.877 57.345 -0.018 0.000 1.225 154 W CB 0.923 30.367 29.460 -0.027 0.000 1.396 154 W HN 0.781 nan 8.180 nan 0.000 0.499 155 N N 2.134 120.953 118.700 0.198 0.000 2.699 155 N HA -0.241 4.499 4.740 0.001 0.000 0.256 155 N C 0.153 175.707 175.510 0.072 0.000 0.993 155 N CA 1.716 54.840 53.050 0.125 0.000 0.759 155 N CB -1.370 37.201 38.487 0.140 0.000 0.906 155 N HN 0.597 nan 8.380 nan 0.000 0.541 156 S N -2.383 113.335 115.700 0.030 0.000 3.533 156 S HA -0.194 4.276 4.470 0.001 0.000 0.347 156 S C 1.365 175.976 174.600 0.019 0.000 1.101 156 S CA 1.958 60.163 58.200 0.007 0.000 1.009 156 S CB -1.517 61.687 63.200 0.007 0.000 0.916 156 S HN 1.409 nan 8.310 nan 0.000 0.496 157 G N -0.909 107.916 108.800 0.041 0.000 2.199 157 G HA2 -0.344 3.616 3.960 0.001 0.000 0.254 157 G HA3 -0.344 3.616 3.960 0.001 0.000 0.254 157 G C 0.849 175.777 174.900 0.047 0.000 0.982 157 G CA 0.699 45.825 45.100 0.043 0.000 0.632 157 G HN 0.860 nan 8.290 nan 0.000 0.529 158 S N -0.756 114.975 115.700 0.053 0.000 2.406 158 S HA 0.160 4.630 4.470 0.001 0.000 0.228 158 S C 0.869 175.498 174.600 0.048 0.000 1.020 158 S CA 0.862 59.089 58.200 0.044 0.000 0.965 158 S CB 0.102 63.329 63.200 0.045 0.000 0.798 158 S HN 0.456 nan 8.310 nan 0.000 0.488 159 L N 2.130 123.400 121.223 0.079 0.000 2.282 159 L HA 0.381 4.722 4.340 0.001 0.000 0.287 159 L C 0.529 177.429 176.870 0.051 0.000 1.075 159 L CA 0.180 55.057 54.840 0.063 0.000 0.839 159 L CB 0.512 42.634 42.059 0.105 0.000 1.219 159 L HN -0.065 nan 8.230 nan 0.000 0.434 160 S N 0.238 115.941 115.700 0.006 0.000 2.514 160 S HA 0.210 4.681 4.470 0.001 0.000 0.223 160 S C 0.696 175.260 174.600 -0.059 0.000 1.046 160 S CA -0.140 58.054 58.200 -0.010 0.000 0.914 160 S CB 0.354 63.549 63.200 -0.009 0.000 0.807 160 S HN 0.595 nan 8.310 nan 0.000 0.497 161 S N 0.726 116.381 115.700 -0.075 0.000 2.537 161 S HA 0.531 5.001 4.470 0.001 0.000 0.275 161 S C 1.075 175.576 174.600 -0.164 0.000 1.272 161 S CA 0.112 58.246 58.200 -0.109 0.000 1.050 161 S CB 1.165 64.318 63.200 -0.079 0.000 0.961 161 S HN 0.662 nan 8.310 nan 0.000 0.496 162 G N 1.332 109.999 108.800 -0.221 0.000 2.157 162 G HA2 -0.220 3.741 3.960 0.001 0.000 0.248 162 G HA3 -0.220 3.741 3.960 0.001 0.000 0.248 162 G C -0.037 174.630 174.900 -0.389 0.000 0.979 162 G CA -0.093 44.838 45.100 -0.281 0.000 0.650 162 G HN 0.692 nan 8.290 nan 0.000 0.529 163 V N 2.314 122.003 119.914 -0.374 0.000 2.465 163 V HA 0.574 4.694 4.120 0.001 0.000 0.279 163 V C 0.061 175.923 176.094 -0.387 0.000 1.045 163 V CA -0.648 61.477 62.300 -0.292 0.000 0.938 163 V CB 1.425 33.202 31.823 -0.078 0.000 0.986 163 V HN 0.344 nan 8.190 nan 0.000 0.467 164 H N 2.325 121.327 119.070 -0.114 0.000 2.906 164 H HA 0.393 4.949 4.556 0.000 0.000 0.324 164 H C -0.583 174.548 175.328 -0.328 0.000 0.973 164 H CA -0.395 55.470 56.048 -0.304 0.000 1.321 164 H CB 2.017 31.517 29.762 -0.436 0.000 1.535 164 H HN 0.547 nan 8.280 nan 0.000 0.518 165 T N 5.203 119.654 114.554 -0.173 0.000 2.788 165 T HA 0.295 4.645 4.350 0.001 0.000 0.296 165 T C 0.188 174.793 174.700 -0.158 0.000 1.009 165 T CA -0.564 61.510 62.100 -0.045 0.000 0.949 165 T CB -0.052 68.840 68.868 0.039 0.000 0.946 165 T HN 0.159 nan 8.240 nan 0.000 0.453 166 F N 3.598 123.605 119.950 0.096 0.000 2.399 166 F HA 0.389 4.916 4.527 0.000 0.000 0.342 166 F C -1.696 174.140 175.800 0.060 0.000 1.106 166 F CA -2.620 55.421 58.000 0.068 0.000 1.196 166 F CB -0.322 38.712 39.000 0.058 0.000 1.163 166 F HN 0.323 nan 8.300 nan 0.000 0.547 167 P HA 0.110 nan 4.420 nan 0.000 0.266 167 P C -0.734 176.656 177.300 0.149 0.000 1.193 167 P CA -0.140 63.037 63.100 0.128 0.000 0.770 167 P CB 0.434 32.197 31.700 0.105 0.000 0.836 168 A N 2.274 125.161 122.820 0.111 0.000 2.332 168 A HA 0.529 4.850 4.320 0.001 0.000 0.258 168 A C -0.431 177.266 177.584 0.188 0.000 1.087 168 A CA -0.192 51.933 52.037 0.146 0.000 0.802 168 A CB 0.357 19.409 19.000 0.087 0.000 1.042 168 A HN 0.368 nan 8.150 nan 0.000 0.489 169 V N 1.472 121.525 119.914 0.232 0.000 2.841 169 V HA 0.315 4.435 4.120 0.001 0.000 0.310 169 V C -0.318 175.878 176.094 0.170 0.000 1.090 169 V CA -0.498 61.925 62.300 0.204 0.000 0.930 169 V CB 1.812 33.701 31.823 0.110 0.000 1.014 169 V HN 0.796 nan 8.190 nan 0.000 0.425 170 L N 2.850 124.112 121.223 0.064 0.000 2.319 170 L HA 0.362 4.703 4.340 0.001 0.000 0.280 170 L C 0.927 177.740 176.870 -0.095 0.000 1.099 170 L CA 0.332 55.074 54.840 -0.164 0.000 0.828 170 L CB 1.126 43.045 42.059 -0.234 0.000 1.150 170 L HN 0.793 nan 8.230 nan 0.000 0.442 171 Q N 1.308 121.039 119.800 -0.116 0.000 2.219 171 Q HA 0.076 4.416 4.340 0.001 0.000 0.209 171 Q C 0.423 176.372 176.000 -0.085 0.000 0.854 171 Q CA 0.581 56.341 55.803 -0.073 0.000 0.960 171 Q CB 0.508 29.216 28.738 -0.050 0.000 1.116 171 Q HN 0.991 nan 8.270 nan 0.000 0.500 172 S N -0.775 114.852 115.700 -0.121 0.000 7.195 172 S HA -0.079 4.391 4.470 0.001 0.000 0.050 172 S C -0.466 174.032 174.600 -0.171 0.000 1.450 172 S CA 0.195 58.324 58.200 -0.119 0.000 1.094 172 S CB -0.494 62.644 63.200 -0.104 0.000 1.229 172 S HN 0.270 nan 8.310 nan 0.000 0.538 173 D N 0.988 121.253 120.400 -0.226 0.000 3.244 173 D HA 0.387 5.027 4.640 0.001 0.000 0.292 173 D C -0.648 175.444 176.300 -0.345 0.000 1.652 173 D CA -0.090 53.699 54.000 -0.353 0.000 0.803 173 D CB -0.668 39.890 40.800 -0.403 0.000 1.390 173 D HN 0.572 nan 8.370 nan 0.000 0.528 174 L N 1.200 122.286 121.223 -0.229 0.000 2.482 174 L HA 0.439 4.779 4.340 0.001 0.000 0.269 174 L C -1.039 175.690 176.870 -0.234 0.000 0.967 174 L CA -0.894 53.857 54.840 -0.148 0.000 0.851 174 L CB 1.766 43.761 42.059 -0.106 0.000 1.242 174 L HN -0.088 nan 8.230 nan 0.000 0.404 175 Y N 1.211 121.315 120.300 -0.326 0.000 2.298 175 Y HA 0.559 5.109 4.550 0.000 0.000 0.329 175 Y C 0.829 176.358 175.900 -0.618 0.000 1.293 175 Y CA 0.001 57.791 58.100 -0.518 0.000 1.388 175 Y CB 1.876 39.857 38.460 -0.798 0.000 1.309 175 Y HN 0.497 nan 8.280 nan 0.000 0.544 176 T N 1.580 116.097 114.554 -0.061 0.000 3.193 176 T HA 0.599 4.950 4.350 0.001 0.000 0.332 176 T C -1.620 173.200 174.700 0.200 0.000 1.208 176 T CA -0.844 61.319 62.100 0.106 0.000 1.080 176 T CB 0.713 69.623 68.868 0.069 0.000 1.180 176 T HN 0.627 nan 8.240 nan 0.000 0.469 177 L N 0.513 121.897 121.223 0.268 0.000 2.389 177 L HA 1.069 5.410 4.340 0.001 0.000 0.249 177 L C -0.593 176.383 176.870 0.177 0.000 1.083 177 L CA -0.937 54.030 54.840 0.212 0.000 0.876 177 L CB 1.307 43.499 42.059 0.223 0.000 1.489 177 L HN 1.059 nan 8.230 nan 0.000 0.412 178 S N -1.089 114.740 115.700 0.214 0.000 2.579 178 S HA 0.891 5.362 4.470 0.001 0.000 0.272 178 S C -0.844 173.993 174.600 0.394 0.000 1.141 178 S CA -0.284 58.053 58.200 0.229 0.000 0.843 178 S CB 1.264 64.552 63.200 0.146 0.000 1.122 178 S HN 1.199 nan 8.310 nan 0.000 0.468 179 S N 0.377 116.313 115.700 0.393 0.000 2.595 179 S HA 0.883 5.353 4.470 0.001 0.000 0.281 179 S C -1.037 173.892 174.600 0.549 0.000 1.117 179 S CA -0.144 58.355 58.200 0.497 0.000 0.873 179 S CB 1.508 64.992 63.200 0.473 0.000 1.108 179 S HN 1.730 nan 8.310 nan 0.000 0.477 180 S N 1.573 117.537 115.700 0.439 0.000 2.569 180 S HA 0.848 5.318 4.470 0.001 0.000 0.280 180 S C -1.319 173.180 174.600 -0.168 0.000 1.111 180 S CA -0.667 57.640 58.200 0.178 0.000 0.887 180 S CB 1.466 64.816 63.200 0.250 0.000 1.095 180 S HN 1.077 nan 8.310 nan 0.000 0.476 181 V N 1.975 121.563 119.914 -0.543 0.000 2.925 181 V HA 0.862 4.982 4.120 0.001 0.000 0.311 181 V C -0.682 175.133 176.094 -0.465 0.000 1.104 181 V CA 0.148 62.028 62.300 -0.700 0.000 0.954 181 V CB 2.295 33.281 31.823 -1.395 0.000 1.022 181 V HN 1.401 nan 8.190 nan 0.000 0.427 182 T N 3.617 117.978 114.554 -0.321 0.000 2.807 182 T HA 0.820 5.170 4.350 0.001 0.000 0.279 182 T C -0.697 173.883 174.700 -0.201 0.000 0.993 182 T CA -0.222 61.745 62.100 -0.222 0.000 0.970 182 T CB 1.343 70.139 68.868 -0.120 0.000 0.950 182 T HN 1.526 nan 8.240 nan 0.000 0.441 183 V N 0.224 120.037 119.914 -0.168 0.000 3.040 183 V HA 0.823 4.943 4.120 0.001 0.000 0.312 183 V C -3.117 172.956 176.094 -0.036 0.000 1.115 183 V CA -3.262 58.977 62.300 -0.101 0.000 0.998 183 V CB 1.451 33.215 31.823 -0.098 0.000 1.042 183 V HN 0.674 nan 8.190 nan 0.000 0.433 184 P HA 0.130 nan 4.420 nan 0.000 0.268 184 P C 1.001 178.337 177.300 0.060 0.000 1.208 184 P CA 0.419 63.532 63.100 0.021 0.000 0.777 184 P CB 0.764 32.476 31.700 0.021 0.000 0.875 185 S N 1.366 117.103 115.700 0.061 0.000 2.400 185 S HA -0.152 4.319 4.470 0.001 0.000 0.232 185 S C 1.831 176.492 174.600 0.101 0.000 1.025 185 S CA 2.053 60.308 58.200 0.093 0.000 0.993 185 S CB -0.829 62.410 63.200 0.064 0.000 0.808 185 S HN 0.610 nan 8.310 nan 0.000 0.478 186 S N 0.531 116.272 115.700 0.069 0.000 2.371 186 S HA -0.102 4.368 4.470 0.001 0.000 0.224 186 S C 1.989 176.632 174.600 0.072 0.000 1.029 186 S CA 1.535 59.767 58.200 0.054 0.000 0.978 186 S CB -1.558 61.663 63.200 0.034 0.000 0.833 186 S HN 0.706 nan 8.310 nan 0.000 0.466 187 T N -2.260 112.351 114.554 0.095 0.000 3.320 187 T HA 0.083 4.433 4.350 0.001 0.000 0.258 187 T C -0.337 174.500 174.700 0.230 0.000 1.176 187 T CA -0.161 62.011 62.100 0.120 0.000 1.037 187 T CB -0.870 68.056 68.868 0.097 0.000 0.958 187 T HN 0.611 nan 8.240 nan 0.000 0.545 188 W N 1.227 122.526 121.300 -0.001 0.000 3.707 188 W HA 0.432 5.092 4.660 0.001 0.000 0.294 188 W C -2.667 173.855 176.519 0.005 0.000 1.248 188 W CA -1.946 55.402 57.345 0.004 0.000 1.217 188 W CB 1.562 31.020 29.460 -0.002 0.000 1.306 188 W HN -0.226 nan 8.180 nan 0.000 0.532 189 P HA 0.003 nan 4.420 nan 0.000 0.256 189 P C 1.104 178.139 177.300 -0.442 0.000 1.384 189 P CA 0.863 63.236 63.100 -1.212 0.000 0.879 189 P CB 0.230 31.096 31.700 -1.391 0.000 1.403 190 S N -1.071 114.498 115.700 -0.218 0.000 2.400 190 S HA -0.134 4.336 4.470 0.001 0.000 0.232 190 S C 0.906 175.481 174.600 -0.042 0.000 1.025 190 S CA 0.782 58.922 58.200 -0.100 0.000 0.993 190 S CB -0.543 62.630 63.200 -0.046 0.000 0.808 190 S HN 0.131 nan 8.310 nan 0.000 0.478 191 E N 0.799 121.007 120.200 0.014 0.000 2.212 191 E HA 0.505 4.856 4.350 0.001 0.000 0.270 191 E C -0.857 175.831 176.600 0.147 0.000 0.956 191 E CA -0.361 56.088 56.400 0.081 0.000 0.825 191 E CB 1.844 31.612 29.700 0.114 0.000 1.167 191 E HN 0.109 nan 8.360 nan 0.000 0.400 192 T N 2.405 117.044 114.554 0.143 0.000 2.762 192 T HA 0.366 4.717 4.350 0.001 0.000 0.303 192 T C -0.969 173.868 174.700 0.229 0.000 0.977 192 T CA -0.580 61.631 62.100 0.185 0.000 0.961 192 T CB -0.172 68.767 68.868 0.118 0.000 0.944 192 T HN 0.161 nan 8.240 nan 0.000 0.481 193 V N 6.678 126.789 119.914 0.328 0.000 2.383 193 V HA 0.414 4.534 4.120 0.001 0.000 0.275 193 V C 0.672 176.947 176.094 0.302 0.000 1.036 193 V CA -0.416 62.051 62.300 0.279 0.000 0.889 193 V CB 1.394 33.323 31.823 0.177 0.000 0.985 193 V HN 0.966 nan 8.190 nan 0.000 0.459 194 T N 3.929 118.647 114.554 0.273 0.000 2.912 194 T HA 0.424 4.774 4.350 0.001 0.000 0.288 194 T C -0.521 174.223 174.700 0.074 0.000 1.030 194 T CA -0.370 61.834 62.100 0.174 0.000 1.020 194 T CB 1.641 70.562 68.868 0.087 0.000 1.056 194 T HN 0.841 nan 8.240 nan 0.000 0.480 195 c N 3.342 121.833 118.600 -0.182 0.000 2.382 195 c HA 0.755 5.325 4.570 0.001 0.000 0.327 195 c C -0.985 172.868 174.090 -0.394 0.000 1.250 195 c CA -0.774 55.160 56.329 -0.658 0.000 1.707 195 c CB -0.770 41.220 42.510 -0.866 0.000 2.272 195 c HN 0.952 nan 8.230 nan 0.000 0.506 196 N N 3.808 122.257 118.700 -0.419 0.000 2.491 196 N HA 0.571 5.311 4.740 0.001 0.000 0.274 196 N C -1.251 174.109 175.510 -0.250 0.000 1.023 196 N CA -0.495 52.406 53.050 -0.249 0.000 0.902 196 N CB 1.938 40.324 38.487 -0.168 0.000 1.267 196 N HN 0.514 nan 8.380 nan 0.000 0.503 197 V N 0.888 120.678 119.914 -0.206 0.000 2.459 197 V HA 0.865 4.985 4.120 0.001 0.000 0.295 197 V C -0.280 175.729 176.094 -0.142 0.000 1.029 197 V CA -0.798 61.385 62.300 -0.194 0.000 0.874 197 V CB 1.375 33.072 31.823 -0.210 0.000 0.985 197 V HN 0.800 nan 8.190 nan 0.000 0.438 198 A N 2.885 125.626 122.820 -0.131 0.000 2.357 198 A HA 0.640 4.960 4.320 0.001 0.000 0.295 198 A C -0.985 176.568 177.584 -0.051 0.000 1.121 198 A CA -0.472 51.516 52.037 -0.082 0.000 0.742 198 A CB 0.584 19.539 19.000 -0.076 0.000 1.181 198 A HN 0.933 nan 8.150 nan 0.000 0.454 199 H N 5.674 124.653 119.070 -0.152 0.000 2.628 199 H HA 0.356 4.912 4.556 0.001 0.000 0.250 199 H C -1.707 173.568 175.328 -0.087 0.000 1.442 199 H CA -2.240 53.716 56.048 -0.153 0.000 1.282 199 H CB 0.880 30.554 29.762 -0.146 0.000 1.487 199 H HN 0.388 nan 8.280 nan 0.000 0.544 200 P HA -0.289 nan 4.420 nan 0.000 0.216 200 P C 1.330 178.467 177.300 -0.273 0.000 1.154 200 P CA 1.962 64.959 63.100 -0.171 0.000 0.865 200 P CB 0.224 31.856 31.700 -0.113 0.000 0.789 201 A N 1.039 123.575 122.820 -0.472 0.000 1.884 201 A HA -0.198 4.123 4.320 0.001 0.000 0.219 201 A C 2.219 179.591 177.584 -0.353 0.000 1.197 201 A CA 2.975 54.749 52.037 -0.438 0.000 0.637 201 A CB -1.575 17.111 19.000 -0.525 0.000 0.827 201 A HN 0.461 nan 8.150 nan 0.000 0.450 202 S N -1.668 113.739 115.700 -0.489 0.000 2.618 202 S HA 0.351 4.821 4.470 0.001 0.000 0.242 202 S C 0.440 174.989 174.600 -0.085 0.000 0.972 202 S CA 0.612 58.722 58.200 -0.149 0.000 1.004 202 S CB -0.415 62.818 63.200 0.054 0.000 0.778 202 S HN 0.632 nan 8.310 nan 0.000 0.459 203 S N 1.430 117.059 115.700 -0.117 0.000 3.410 203 S HA -0.135 4.335 4.470 0.001 0.000 0.369 203 S C 0.005 174.586 174.600 -0.032 0.000 0.961 203 S CA 1.001 59.161 58.200 -0.066 0.000 1.248 203 S CB -1.687 61.486 63.200 -0.046 0.000 0.914 203 S HN 0.797 nan 8.310 nan 0.000 0.497 204 T N 2.472 117.016 114.554 -0.016 0.000 2.772 204 T HA 0.391 4.742 4.350 0.001 0.000 0.288 204 T C -0.060 174.636 174.700 -0.008 0.000 0.994 204 T CA -0.570 61.537 62.100 0.012 0.000 0.951 204 T CB 1.303 70.210 68.868 0.066 0.000 0.933 204 T HN 0.110 nan 8.240 nan 0.000 0.447 205 K N 2.384 122.770 120.400 -0.023 0.000 2.221 205 K HA 0.845 5.165 4.320 0.001 0.000 0.243 205 K C -1.364 175.210 176.600 -0.045 0.000 0.968 205 K CA -0.795 55.468 56.287 -0.040 0.000 0.846 205 K CB 2.029 34.507 32.500 -0.037 0.000 1.141 205 K HN 0.387 nan 8.250 nan 0.000 0.434 206 V N 2.178 122.054 119.914 -0.063 0.000 2.966 206 V HA 0.186 4.306 4.120 0.001 0.000 0.288 206 V C -1.839 174.207 176.094 -0.080 0.000 1.380 206 V CA -1.030 61.232 62.300 -0.064 0.000 0.966 206 V CB 2.416 34.193 31.823 -0.077 0.000 1.115 206 V HN 0.764 nan 8.190 nan 0.000 0.436 207 D N 3.409 123.774 120.400 -0.058 0.000 2.471 207 D HA 0.453 5.093 4.640 0.001 0.000 0.245 207 D C -0.654 175.624 176.300 -0.037 0.000 1.116 207 D CA -0.575 53.389 54.000 -0.060 0.000 0.853 207 D CB 2.441 43.220 40.800 -0.035 0.000 1.123 207 D HN 0.341 nan 8.370 nan 0.000 0.540 208 K N 1.750 122.118 120.400 -0.053 0.000 2.307 208 K HA 0.258 4.579 4.320 0.001 0.000 0.263 208 K C -0.526 176.092 176.600 0.030 0.000 0.973 208 K CA -0.715 55.568 56.287 -0.006 0.000 0.846 208 K CB 1.290 33.782 32.500 -0.013 0.000 1.100 208 K HN 0.117 nan 8.250 nan 0.000 0.438 209 K N 4.847 125.291 120.400 0.073 0.000 2.205 209 K HA 0.267 4.587 4.320 0.001 0.000 0.279 209 K C -0.399 176.305 176.600 0.174 0.000 1.027 209 K CA -0.578 55.784 56.287 0.125 0.000 0.932 209 K CB 0.574 33.143 32.500 0.115 0.000 1.032 209 K HN 0.520 nan 8.250 nan 0.000 0.466 210 I N 6.748 127.468 120.570 0.250 0.000 2.276 210 I HA 0.078 4.248 4.170 0.001 0.000 0.290 210 I C 0.028 176.409 176.117 0.440 0.000 1.109 210 I CA -0.517 60.962 61.300 0.298 0.000 1.229 210 I CB 0.009 38.162 38.000 0.255 0.000 1.452 210 I HN 0.357 nan 8.210 nan 0.000 0.497 211 V N 5.225 125.332 119.914 0.321 0.000 2.539 211 V HA 0.600 4.720 4.120 0.001 0.000 0.292 211 V C -2.423 173.849 176.094 0.297 0.000 1.045 211 V CA -2.313 60.149 62.300 0.271 0.000 0.945 211 V CB 0.987 32.893 31.823 0.138 0.000 0.993 211 V HN 0.426 nan 8.190 nan 0.000 0.464 212 P HA 0.210 nan 4.420 nan 0.000 0.265 212 P C 0.146 177.515 177.300 0.114 0.000 1.222 212 P CA -0.135 63.068 63.100 0.171 0.000 0.767 212 P CB 0.227 31.866 31.700 -0.101 0.000 0.801 213 R N 0.000 120.583 120.500 0.139 0.000 2.786 213 R HA 0.000 4.340 4.340 0.001 0.000 0.208 213 R CA 0.000 56.152 56.100 0.087 0.000 0.921 213 R CB 0.000 30.349 30.300 0.082 0.000 0.687 213 R HN 0.000 nan 8.270 nan 0.000 0.535