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 2gv0_1_A DATA FIRST_RESID 1 DATA SEQUENCE GKIYEQcELA REFKRHGMDG YHGYSLGDWV cTAKHESNFN TAATNYNRGD DATA SEQUENCE QSTDYGILQI NSRWWcNDGK TPKAKNAcGI EcSELLKADI TAAVNcAKRI DATA SEQUENCE VRDPNGMGAW VAWTKYcKGK DVSQWIKGcK L 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 G HA2 0.000 nan 3.960 nan 0.000 0.244 1 G HA3 0.000 3.961 3.960 0.002 0.000 0.244 1 G C 0.000 174.919 174.900 0.032 0.000 0.946 1 G CA 0.000 45.132 45.100 0.053 0.000 0.502 2 K N -1.093 119.337 120.400 0.049 0.000 2.532 2 K HA 0.712 5.033 4.320 0.002 0.000 0.265 2 K C -1.568 175.067 176.600 0.059 0.000 0.948 2 K CA -0.996 55.286 56.287 -0.007 0.000 0.842 2 K CB 2.108 34.525 32.500 -0.138 0.000 1.392 2 K HN 0.416 nan 8.250 nan 0.000 0.436 3 I N 3.424 124.009 120.570 0.026 0.000 2.304 3 I HA 0.220 4.391 4.170 0.002 0.000 0.291 3 I C -0.708 175.427 176.117 0.031 0.000 1.018 3 I CA -0.928 60.437 61.300 0.109 0.000 1.260 3 I CB 0.463 38.523 38.000 0.101 0.000 1.390 3 I HN 0.510 nan 8.210 nan 0.000 0.475 4 Y N 4.920 125.229 120.300 0.015 0.000 2.411 4 Y HA 0.082 4.633 4.550 0.001 0.000 0.333 4 Y C 0.882 176.705 175.900 -0.129 0.000 1.186 4 Y CA -0.139 57.906 58.100 -0.093 0.000 1.381 4 Y CB 0.460 38.803 38.460 -0.195 0.000 1.273 4 Y HN 0.513 nan 8.280 nan 0.000 0.546 5 E N 1.997 122.165 120.200 -0.053 0.000 2.415 5 E HA -0.111 4.240 4.350 0.002 0.000 0.262 5 E C 0.875 177.338 176.600 -0.229 0.000 1.038 5 E CA -0.075 56.277 56.400 -0.080 0.000 0.921 5 E CB 0.562 30.226 29.700 -0.060 0.000 0.950 5 E HN 0.700 nan 8.360 nan 0.000 0.438 6 Q N 1.898 121.533 119.800 -0.275 0.000 2.045 6 Q HA -0.248 4.093 4.340 0.002 0.000 0.206 6 Q C 1.670 177.544 176.000 -0.209 0.000 0.991 6 Q CA 2.247 57.802 55.803 -0.414 0.000 0.851 6 Q CB -0.104 28.621 28.738 -0.021 0.000 0.911 6 Q HN 0.769 nan 8.270 nan 0.000 0.418 7 c N 0.512 119.065 118.600 -0.077 0.000 2.450 7 c HA -0.054 4.517 4.570 0.002 0.000 0.279 7 c C 2.467 176.530 174.090 -0.045 0.000 1.335 7 c CA 0.694 57.006 56.329 -0.028 0.000 1.749 7 c CB -0.929 41.581 42.510 0.001 0.000 1.963 7 c HN 0.669 nan 8.230 nan 0.000 0.501 8 E N 0.771 120.938 120.200 -0.054 0.000 2.058 8 E HA -0.250 4.101 4.350 0.002 0.000 0.194 8 E C 2.055 178.635 176.600 -0.032 0.000 0.997 8 E CA 1.195 57.585 56.400 -0.017 0.000 0.801 8 E CB -0.178 29.523 29.700 0.001 0.000 0.746 8 E HN 0.506 nan 8.360 nan 0.000 0.450 9 L N 0.973 122.113 121.223 -0.138 0.000 2.017 9 L HA -0.106 4.235 4.340 0.002 0.000 0.208 9 L C 2.320 178.928 176.870 -0.436 0.000 1.073 9 L CA 2.251 56.819 54.840 -0.454 0.000 0.745 9 L CB -0.876 40.804 42.059 -0.630 0.000 0.894 9 L HN 0.165 nan 8.230 nan 0.000 0.432 10 A N -0.397 122.332 122.820 -0.152 0.000 1.892 10 A HA -0.271 4.050 4.320 0.002 0.000 0.218 10 A C 2.462 180.066 177.584 0.035 0.000 1.188 10 A CA 2.083 54.154 52.037 0.057 0.000 0.631 10 A CB -0.635 18.427 19.000 0.104 0.000 0.822 10 A HN 0.516 nan 8.150 nan 0.000 0.447 11 R N -0.820 119.669 120.500 -0.020 0.000 2.081 11 R HA -0.115 4.227 4.340 0.002 0.000 0.235 11 R C 2.137 178.411 176.300 -0.043 0.000 1.131 11 R CA 1.353 57.444 56.100 -0.015 0.000 0.960 11 R CB -0.247 30.041 30.300 -0.019 0.000 0.856 11 R HN 0.522 nan 8.270 nan 0.000 0.436 12 E N 0.151 120.285 120.200 -0.110 0.000 2.077 12 E HA -0.161 4.190 4.350 0.002 0.000 0.193 12 E C 1.916 178.503 176.600 -0.021 0.000 0.989 12 E CA 1.206 57.534 56.400 -0.120 0.000 0.800 12 E CB -0.258 29.304 29.700 -0.230 0.000 0.746 12 E HN 0.366 nan 8.360 nan 0.000 0.452 13 F N 1.332 121.250 119.950 -0.054 0.000 2.095 13 F HA -0.216 4.311 4.527 0.001 0.000 0.298 13 F C 2.685 178.447 175.800 -0.062 0.000 1.104 13 F CA 1.077 59.017 58.000 -0.100 0.000 1.232 13 F CB -0.120 38.804 39.000 -0.126 0.000 0.987 13 F HN 0.007 nan 8.300 nan 0.000 0.475 14 K N 0.807 121.297 120.400 0.151 0.000 2.063 14 K HA -0.213 4.108 4.320 0.002 0.000 0.208 14 K C 2.208 178.813 176.600 0.008 0.000 1.048 14 K CA 1.246 57.579 56.287 0.077 0.000 0.928 14 K CB -0.183 32.356 32.500 0.065 0.000 0.713 14 K HN 0.078 nan 8.250 nan 0.000 0.442 15 R N -0.450 120.018 120.500 -0.054 0.000 2.117 15 R HA -0.135 4.206 4.340 0.002 0.000 0.243 15 R C 1.553 177.692 176.300 -0.268 0.000 1.143 15 R CA 1.541 57.530 56.100 -0.185 0.000 0.968 15 R CB -0.122 30.002 30.300 -0.293 0.000 0.863 15 R HN 0.418 nan 8.270 nan 0.000 0.444 16 H N -1.361 117.678 119.070 -0.051 0.000 2.526 16 H HA 0.126 4.684 4.556 0.003 0.000 0.274 16 H C 0.915 176.175 175.328 -0.113 0.000 0.999 16 H CA 0.781 56.773 56.048 -0.094 0.000 1.157 16 H CB 0.688 30.371 29.762 -0.131 0.000 1.407 16 H HN 0.475 nan 8.280 nan 0.000 0.568 17 G N 1.511 110.321 108.800 0.017 0.000 2.225 17 G HA2 -0.315 3.646 3.960 0.002 0.000 0.267 17 G HA3 -0.315 3.646 3.960 0.002 0.000 0.267 17 G C 1.273 176.185 174.900 0.019 0.000 1.024 17 G CA 0.600 45.719 45.100 0.032 0.000 0.784 17 G HN 0.235 nan 8.290 nan 0.000 0.507 18 M N 0.004 119.565 119.600 -0.065 0.000 2.254 18 M HA 0.026 4.507 4.480 0.002 0.000 0.265 18 M C 1.229 177.580 176.300 0.085 0.000 1.066 18 M CA 0.893 56.069 55.300 -0.207 0.000 1.123 18 M CB -0.934 31.288 32.600 -0.629 0.000 1.388 18 M HN 0.393 nan 8.290 nan 0.000 0.425 19 D N 1.390 121.860 120.400 0.117 0.000 4.599 19 D HA 0.025 4.666 4.640 0.002 0.000 0.245 19 D C 1.210 177.622 176.300 0.188 0.000 1.474 19 D CA 1.534 55.632 54.000 0.164 0.000 0.960 19 D CB -0.478 40.392 40.800 0.117 0.000 1.280 19 D HN 0.630 nan 8.370 nan 0.000 0.716 20 G N 3.054 111.985 108.800 0.218 0.000 2.184 20 G HA2 -0.373 3.588 3.960 0.002 0.000 0.264 20 G HA3 -0.373 3.588 3.960 0.002 0.000 0.264 20 G C 0.261 175.286 174.900 0.208 0.000 0.975 20 G CA 0.219 45.423 45.100 0.172 0.000 0.642 20 G HN 0.634 nan 8.290 nan 0.000 0.536 21 Y N 2.108 122.518 120.300 0.183 0.000 2.677 21 Y HA 0.321 4.872 4.550 0.001 0.000 0.335 21 Y C 1.575 177.689 175.900 0.356 0.000 1.162 21 Y CA 1.049 59.283 58.100 0.224 0.000 1.483 21 Y CB -0.343 38.203 38.460 0.145 0.000 1.209 21 Y HN 0.493 nan 8.280 nan 0.000 0.528 22 H N 3.693 122.535 119.070 -0.380 0.000 2.822 22 H HA -0.254 4.303 4.556 0.001 0.000 0.295 22 H C 1.389 176.549 175.328 -0.281 0.000 1.151 22 H CA 0.841 56.718 56.048 -0.286 0.000 1.151 22 H CB -1.164 28.469 29.762 -0.214 0.000 1.343 22 H HN 1.161 nan 8.280 nan 0.000 0.382 23 G N -1.320 107.394 108.800 -0.145 0.000 2.195 23 G HA2 -0.319 3.642 3.960 0.002 0.000 0.246 23 G HA3 -0.319 3.642 3.960 0.002 0.000 0.246 23 G C -0.111 174.631 174.900 -0.263 0.000 0.984 23 G CA 0.399 45.347 45.100 -0.253 0.000 0.633 23 G HN 0.440 nan 8.290 nan 0.000 0.525 24 Y N 1.864 122.211 120.300 0.079 0.000 2.335 24 Y HA 0.599 5.149 4.550 0.002 0.000 0.323 24 Y C 1.092 177.066 175.900 0.124 0.000 1.224 24 Y CA -0.248 57.874 58.100 0.036 0.000 1.241 24 Y CB 1.478 39.870 38.460 -0.114 0.000 1.235 24 Y HN 0.385 nan 8.280 nan 0.000 0.492 25 S N 0.768 116.618 115.700 0.251 0.000 2.718 25 S HA 0.333 4.804 4.470 0.002 0.000 0.300 25 S C 0.555 175.315 174.600 0.266 0.000 1.117 25 S CA -0.758 57.578 58.200 0.227 0.000 1.002 25 S CB 1.198 64.503 63.200 0.174 0.000 1.092 25 S HN 0.529 nan 8.310 nan 0.000 0.542 26 L N 1.969 123.343 121.223 0.251 0.000 2.013 26 L HA 0.035 4.376 4.340 0.002 0.000 0.212 26 L C 2.701 179.711 176.870 0.233 0.000 1.073 26 L CA 2.497 57.496 54.840 0.264 0.000 0.753 26 L CB -1.756 40.443 42.059 0.233 0.000 0.890 26 L HN 1.057 nan 8.230 nan 0.000 0.432 27 G N -1.193 107.732 108.800 0.209 0.000 2.476 27 G HA2 -0.300 3.661 3.960 0.002 0.000 0.218 27 G HA3 -0.300 3.661 3.960 0.002 0.000 0.218 27 G C 1.340 176.247 174.900 0.011 0.000 1.164 27 G CA 0.921 46.141 45.100 0.200 0.000 0.768 27 G HN 0.400 nan 8.290 nan 0.000 0.560 28 D N 0.355 120.767 120.400 0.019 0.000 2.106 28 D HA -0.147 4.494 4.640 0.002 0.000 0.191 28 D C 2.188 178.271 176.300 -0.363 0.000 0.997 28 D CA 1.149 55.097 54.000 -0.088 0.000 0.834 28 D CB -0.291 40.442 40.800 -0.111 0.000 0.956 28 D HN 0.596 nan 8.370 nan 0.000 0.448 29 W N 0.941 122.058 121.300 -0.305 0.000 2.381 29 W HA -0.119 4.541 4.660 0.001 0.000 0.301 29 W C 2.620 178.963 176.519 -0.292 0.000 1.205 29 W CA 0.205 57.188 57.345 -0.604 0.000 1.285 29 W CB -0.663 28.067 29.460 -1.218 0.000 1.133 29 W HN -0.191 nan 8.180 nan 0.000 0.521 30 V N -0.475 119.525 119.914 0.144 0.000 2.307 30 V HA -0.336 3.785 4.120 0.002 0.000 0.245 30 V C 2.225 178.196 176.094 -0.206 0.000 1.045 30 V CA 1.691 64.133 62.300 0.236 0.000 1.024 30 V CB -1.302 30.703 31.823 0.304 0.000 0.651 30 V HN 0.429 nan 8.190 nan 0.000 0.449 31 c N 0.367 118.456 118.600 -0.852 0.000 2.393 31 c HA -0.249 4.322 4.570 0.002 0.000 0.276 31 c C 3.052 176.840 174.090 -0.504 0.000 1.215 31 c CA 2.364 57.837 56.329 -1.425 0.000 1.743 31 c CB -1.236 40.585 42.510 -1.149 0.000 2.044 31 c HN 0.667 nan 8.230 nan 0.000 0.464 32 T N 0.969 115.359 114.554 -0.274 0.000 2.652 32 T HA -0.144 4.207 4.350 0.002 0.000 0.267 32 T C 2.123 176.751 174.700 -0.119 0.000 1.039 32 T CA 2.038 64.037 62.100 -0.167 0.000 1.153 32 T CB -0.727 67.896 68.868 -0.408 0.000 0.863 32 T HN 0.738 nan 8.240 nan 0.000 0.428 33 A N 1.678 124.476 122.820 -0.038 0.000 1.908 33 A HA -0.150 4.171 4.320 0.002 0.000 0.218 33 A C 2.174 179.693 177.584 -0.108 0.000 1.181 33 A CA 2.195 54.289 52.037 0.095 0.000 0.627 33 A CB -0.581 18.655 19.000 0.394 0.000 0.818 33 A HN 0.406 nan 8.150 nan 0.000 0.445 34 K N -0.208 119.971 120.400 -0.368 0.000 2.020 34 K HA -0.206 4.115 4.320 0.002 0.000 0.212 34 K C 1.895 178.137 176.600 -0.597 0.000 1.050 34 K CA 2.200 57.929 56.287 -0.931 0.000 0.929 34 K CB -0.596 31.436 32.500 -0.780 0.000 0.714 34 K HN 0.657 nan 8.250 nan 0.000 0.443 35 H N -0.115 118.771 119.070 -0.305 0.000 2.462 35 H HA 0.012 4.569 4.556 0.002 0.000 0.292 35 H C 1.757 177.023 175.328 -0.103 0.000 1.049 35 H CA 1.143 57.046 56.048 -0.241 0.000 1.334 35 H CB 0.364 29.963 29.762 -0.273 0.000 1.404 35 H HN 0.314 nan 8.280 nan 0.000 0.544 36 E N 0.468 120.691 120.200 0.038 0.000 2.051 36 E HA -0.066 4.285 4.350 0.002 0.000 0.189 36 E C 1.926 178.555 176.600 0.048 0.000 0.979 36 E CA 1.372 57.826 56.400 0.090 0.000 0.803 36 E CB 0.085 29.864 29.700 0.131 0.000 0.761 36 E HN 0.444 nan 8.360 nan 0.000 0.451 37 S N -0.706 114.993 115.700 -0.002 0.000 2.787 37 S HA 0.098 4.569 4.470 0.002 0.000 0.255 37 S C 0.497 175.080 174.600 -0.029 0.000 1.051 37 S CA 0.074 58.286 58.200 0.021 0.000 1.124 37 S CB 0.225 63.475 63.200 0.083 0.000 1.104 37 S HN 0.052 nan 8.310 nan 0.000 0.623 38 N N 1.271 119.869 118.700 -0.170 0.000 2.721 38 N HA -0.230 4.511 4.740 0.002 0.000 0.249 38 N C -0.473 174.979 175.510 -0.097 0.000 1.072 38 N CA 0.923 53.817 53.050 -0.260 0.000 0.710 38 N CB -2.275 36.137 38.487 -0.124 0.000 0.993 38 N HN 0.571 nan 8.380 nan 0.000 0.547 39 F N -3.742 116.234 119.950 0.043 0.000 2.953 39 F HA -0.265 4.264 4.527 0.002 0.000 0.292 39 F C 0.767 176.636 175.800 0.116 0.000 0.747 39 F CA 0.708 58.752 58.000 0.074 0.000 1.222 39 F CB -2.050 37.009 39.000 0.099 0.000 1.457 39 F HN 0.384 nan 8.300 nan 0.000 0.383 40 N N 0.628 119.467 118.700 0.233 0.000 2.444 40 N HA 0.314 5.055 4.740 0.002 0.000 0.262 40 N C 1.159 176.768 175.510 0.166 0.000 0.974 40 N CA 0.552 53.713 53.050 0.184 0.000 0.933 40 N CB 1.322 39.880 38.487 0.118 0.000 1.137 40 N HN 0.181 nan 8.380 nan 0.000 0.498 41 T N 0.531 115.197 114.554 0.187 0.000 2.929 41 T HA -0.084 4.267 4.350 0.002 0.000 0.271 41 T C 1.475 176.258 174.700 0.138 0.000 1.085 41 T CA 1.101 63.298 62.100 0.162 0.000 1.125 41 T CB -0.104 68.872 68.868 0.179 0.000 0.874 41 T HN 0.391 nan 8.240 nan 0.000 0.494 42 A N 1.312 124.204 122.820 0.119 0.000 2.167 42 A HA 0.668 4.989 4.320 0.002 0.000 0.214 42 A C 1.555 179.196 177.584 0.096 0.000 1.151 42 A CA 0.346 52.446 52.037 0.104 0.000 0.735 42 A CB -0.949 18.099 19.000 0.081 0.000 0.802 42 A HN 0.842 nan 8.150 nan 0.000 0.467 43 A N 0.892 123.767 122.820 0.093 0.000 2.546 43 A HA 0.455 4.776 4.320 0.002 0.000 0.243 43 A C 0.716 178.329 177.584 0.047 0.000 1.063 43 A CA 0.935 53.013 52.037 0.068 0.000 0.757 43 A CB -0.437 18.605 19.000 0.071 0.000 0.991 43 A HN 0.899 nan 8.150 nan 0.000 0.503 44 T N -0.098 114.456 114.554 -0.000 0.000 2.903 44 T HA 0.648 4.999 4.350 0.002 0.000 0.299 44 T C -0.844 173.820 174.700 -0.060 0.000 1.093 44 T CA -0.879 61.163 62.100 -0.097 0.000 1.002 44 T CB 1.639 70.417 68.868 -0.151 0.000 1.127 44 T HN 0.778 nan 8.240 nan 0.000 0.488 45 N N 0.355 119.000 118.700 -0.092 0.000 2.454 45 N HA 0.379 5.120 4.740 0.002 0.000 0.291 45 N C -2.026 173.488 175.510 0.007 0.000 1.079 45 N CA -0.694 52.349 53.050 -0.013 0.000 0.893 45 N CB 1.411 39.903 38.487 0.010 0.000 1.512 45 N HN 0.763 nan 8.380 nan 0.000 0.497 46 Y N 3.058 123.317 120.300 -0.068 0.000 2.304 46 Y HA 0.442 4.993 4.550 0.002 0.000 0.328 46 Y C -0.583 175.303 175.900 -0.022 0.000 1.123 46 Y CA -0.373 57.696 58.100 -0.052 0.000 1.218 46 Y CB 0.728 39.166 38.460 -0.037 0.000 1.207 46 Y HN 0.496 nan 8.280 nan 0.000 0.495 47 N N 7.054 125.342 118.700 -0.686 0.000 2.558 47 N HA 0.216 4.957 4.740 0.002 0.000 0.242 47 N C 0.669 175.721 175.510 -0.763 0.000 0.979 47 N CA -0.387 52.351 53.050 -0.520 0.000 0.931 47 N CB 1.300 39.619 38.487 -0.280 0.000 1.122 47 N HN 0.731 nan 8.380 nan 0.000 0.508 48 R N 1.258 121.475 120.500 -0.471 0.000 2.105 48 R HA -0.107 4.234 4.340 0.002 0.000 0.239 48 R C 1.934 178.141 176.300 -0.154 0.000 1.135 48 R CA 1.545 57.507 56.100 -0.229 0.000 0.967 48 R CB -0.261 30.034 30.300 -0.009 0.000 0.861 48 R HN 0.545 nan 8.270 nan 0.000 0.442 49 G N 1.567 110.287 108.800 -0.134 0.000 2.469 49 G HA2 -0.270 3.691 3.960 0.002 0.000 0.220 49 G HA3 -0.270 3.691 3.960 0.002 0.000 0.220 49 G C 0.818 175.669 174.900 -0.082 0.000 1.136 49 G CA 1.494 46.548 45.100 -0.077 0.000 0.759 49 G HN 0.509 nan 8.290 nan 0.000 0.562 50 D N -2.531 117.791 120.400 -0.130 0.000 2.556 50 D HA 0.178 4.819 4.640 0.002 0.000 0.237 50 D C 0.786 177.004 176.300 -0.138 0.000 1.296 50 D CA -0.231 53.697 54.000 -0.120 0.000 0.807 50 D CB -0.195 40.532 40.800 -0.122 0.000 1.084 50 D HN 0.087 nan 8.370 nan 0.000 0.510 51 Q N -0.120 119.571 119.800 -0.182 0.000 2.489 51 Q HA -0.164 4.177 4.340 0.002 0.000 0.259 51 Q C -0.291 175.663 176.000 -0.077 0.000 0.934 51 Q CA 1.067 56.817 55.803 -0.087 0.000 1.131 51 Q CB -2.442 26.326 28.738 0.049 0.000 1.472 51 Q HN 0.623 nan 8.270 nan 0.000 0.560 52 S N -2.343 113.227 115.700 -0.215 0.000 2.690 52 S HA 0.860 5.332 4.470 0.002 0.000 0.291 52 S C 0.132 174.676 174.600 -0.094 0.000 1.138 52 S CA -0.176 57.963 58.200 -0.101 0.000 1.013 52 S CB 2.481 65.609 63.200 -0.120 0.000 1.053 52 S HN 0.083 nan 8.310 nan 0.000 0.539 53 T N 1.772 116.345 114.554 0.032 0.000 2.886 53 T HA 0.459 4.810 4.350 0.002 0.000 0.292 53 T C -1.632 173.005 174.700 -0.105 0.000 1.012 53 T CA -0.751 61.305 62.100 -0.073 0.000 0.982 53 T CB 1.317 70.085 68.868 -0.168 0.000 1.018 53 T HN 0.639 nan 8.240 nan 0.000 0.451 54 D N 1.933 122.239 120.400 -0.157 0.000 2.225 54 D HA 0.337 4.978 4.640 0.002 0.000 0.248 54 D C -0.837 175.352 176.300 -0.185 0.000 1.096 54 D CA 0.024 54.006 54.000 -0.029 0.000 0.863 54 D CB 1.083 41.914 40.800 0.051 0.000 1.156 54 D HN 0.438 nan 8.370 nan 0.000 0.450 55 Y N 0.381 120.759 120.300 0.130 0.000 2.376 55 Y HA 0.487 5.038 4.550 0.002 0.000 0.340 55 Y C 1.182 177.153 175.900 0.118 0.000 0.965 55 Y CA -0.254 57.915 58.100 0.114 0.000 1.078 55 Y CB 2.105 40.626 38.460 0.102 0.000 1.193 55 Y HN 0.664 nan 8.280 nan 0.000 0.452 56 G N 2.014 110.962 108.800 0.247 0.000 2.632 56 G HA2 -0.303 3.658 3.960 0.002 0.000 0.224 56 G HA3 -0.303 3.658 3.960 0.002 0.000 0.224 56 G C 0.579 175.574 174.900 0.158 0.000 1.341 56 G CA -0.024 45.190 45.100 0.191 0.000 0.880 56 G HN 0.817 nan 8.290 nan 0.000 0.566 57 I N -0.123 120.525 120.570 0.131 0.000 2.493 57 I HA 0.092 4.263 4.170 0.002 0.000 0.254 57 I C 1.912 178.108 176.117 0.132 0.000 1.160 57 I CA 1.322 62.692 61.300 0.117 0.000 1.445 57 I CB -0.127 37.899 38.000 0.044 0.000 1.086 57 I HN 0.355 nan 8.210 nan 0.000 0.433 58 L N 0.355 121.673 121.223 0.158 0.000 2.857 58 L HA 0.206 4.547 4.340 0.002 0.000 0.249 58 L C 0.003 177.107 176.870 0.388 0.000 1.172 58 L CA -0.150 54.815 54.840 0.208 0.000 0.980 58 L CB 0.289 42.448 42.059 0.168 0.000 1.299 58 L HN 0.169 nan 8.230 nan 0.000 0.535 59 Q N 1.054 121.022 119.800 0.280 0.000 2.453 59 Q HA -0.177 4.164 4.340 0.002 0.000 0.330 59 Q C -0.209 175.968 176.000 0.295 0.000 1.417 59 Q CA 0.936 56.896 55.803 0.261 0.000 0.902 59 Q CB -1.631 27.250 28.738 0.239 0.000 1.154 59 Q HN 0.496 nan 8.270 nan 0.000 0.395 60 I N 1.144 121.896 120.570 0.302 0.000 2.496 60 I HA 0.062 4.233 4.170 0.002 0.000 0.285 60 I C 1.276 177.608 176.117 0.360 0.000 1.080 60 I CA 0.019 61.492 61.300 0.288 0.000 1.404 60 I CB 0.558 38.700 38.000 0.236 0.000 1.403 60 I HN 0.156 nan 8.210 nan 0.000 0.539 61 N N 3.991 122.938 118.700 0.411 0.000 2.514 61 N HA 0.015 4.756 4.740 0.002 0.000 0.277 61 N C 0.946 176.651 175.510 0.324 0.000 1.126 61 N CA -0.075 53.197 53.050 0.369 0.000 0.978 61 N CB 1.344 40.056 38.487 0.375 0.000 1.106 61 N HN 0.710 nan 8.380 nan 0.000 0.461 62 S N 3.201 119.049 115.700 0.246 0.000 2.522 62 S HA -0.083 4.388 4.470 0.002 0.000 0.227 62 S C 1.686 176.259 174.600 -0.046 0.000 0.986 62 S CA 0.252 58.547 58.200 0.157 0.000 0.929 62 S CB 0.125 63.485 63.200 0.267 0.000 0.769 62 S HN 0.685 nan 8.310 nan 0.000 0.529 63 R N 0.687 121.068 120.500 -0.199 0.000 2.055 63 R HA 0.140 4.481 4.340 0.002 0.000 0.226 63 R C 1.522 177.423 176.300 -0.665 0.000 1.135 63 R CA 1.655 57.416 56.100 -0.564 0.000 0.959 63 R CB -0.716 29.035 30.300 -0.915 0.000 0.854 63 R HN 0.584 nan 8.270 nan 0.000 0.431 64 W N -2.147 118.972 121.300 -0.302 0.000 2.640 64 W HA 0.209 4.870 4.660 0.002 0.000 0.271 64 W C 1.445 177.561 176.519 -0.672 0.000 1.218 64 W CA -0.302 56.625 57.345 -0.696 0.000 1.382 64 W CB -0.080 28.626 29.460 -1.257 0.000 1.067 64 W HN 0.079 nan 8.180 nan 0.000 0.590 65 W N -0.906 120.503 121.300 0.182 0.000 3.033 65 W HA 0.184 4.845 4.660 0.002 0.000 0.250 65 W C 0.781 177.338 176.519 0.063 0.000 1.105 65 W CA 0.027 57.444 57.345 0.120 0.000 1.655 65 W CB -0.411 29.117 29.460 0.114 0.000 1.001 65 W HN -0.367 nan 8.180 nan 0.000 0.653 66 c N 0.030 118.785 118.600 0.257 0.000 2.667 66 c HA 0.679 5.250 4.570 0.002 0.000 0.323 66 c C -0.321 173.787 174.090 0.029 0.000 1.214 66 c CA -1.249 55.149 56.329 0.115 0.000 1.721 66 c CB 0.780 43.332 42.510 0.071 0.000 2.275 66 c HN 0.239 nan 8.230 nan 0.000 0.491 67 N N 1.060 119.749 118.700 -0.018 0.000 2.419 67 N HA 0.362 5.103 4.740 0.002 0.000 0.264 67 N C 0.311 175.766 175.510 -0.091 0.000 1.031 67 N CA -0.006 53.019 53.050 -0.042 0.000 0.951 67 N CB 0.852 39.320 38.487 -0.032 0.000 1.101 67 N HN 0.859 nan 8.380 nan 0.000 0.488 68 D N 2.479 122.840 120.400 -0.066 0.000 2.398 68 D HA 0.168 4.809 4.640 0.002 0.000 0.210 68 D C 1.058 177.353 176.300 -0.008 0.000 1.094 68 D CA 0.266 54.226 54.000 -0.068 0.000 0.839 68 D CB -0.373 40.421 40.800 -0.009 0.000 0.963 68 D HN 0.687 nan 8.370 nan 0.000 0.506 69 G N 1.845 110.639 108.800 -0.011 0.000 2.168 69 G HA2 -0.360 3.601 3.960 0.002 0.000 0.263 69 G HA3 -0.360 3.601 3.960 0.002 0.000 0.263 69 G C 0.751 175.656 174.900 0.009 0.000 0.977 69 G CA 0.814 45.912 45.100 -0.005 0.000 0.659 69 G HN 0.629 nan 8.290 nan 0.000 0.533 70 K N -1.087 119.328 120.400 0.025 0.000 2.582 70 K HA 0.263 4.584 4.320 0.002 0.000 0.204 70 K C -0.127 176.497 176.600 0.040 0.000 1.221 70 K CA 0.062 56.371 56.287 0.037 0.000 1.048 70 K CB 0.588 33.122 32.500 0.057 0.000 1.011 70 K HN 0.167 nan 8.250 nan 0.000 0.597 71 T N 4.645 119.208 114.554 0.015 0.000 2.771 71 T HA 0.363 4.714 4.350 0.002 0.000 0.281 71 T C -2.566 172.095 174.700 -0.065 0.000 0.982 71 T CA -1.380 60.710 62.100 -0.017 0.000 0.978 71 T CB 1.746 70.592 68.868 -0.037 0.000 0.930 71 T HN 0.104 nan 8.240 nan 0.000 0.447 72 P HA 0.243 nan 4.420 nan 0.000 0.274 72 P C -0.324 176.884 177.300 -0.154 0.000 1.231 72 P CA -0.411 62.636 63.100 -0.089 0.000 0.790 72 P CB 0.471 32.131 31.700 -0.068 0.000 0.951 73 K N -1.280 119.035 120.400 -0.143 0.000 3.071 73 K HA -0.131 4.190 4.320 0.002 0.000 0.265 73 K C 0.329 176.762 176.600 -0.278 0.000 1.060 73 K CA 0.549 56.725 56.287 -0.185 0.000 0.767 73 K CB -2.063 30.320 32.500 -0.194 0.000 1.241 73 K HN 0.710 nan 8.250 nan 0.000 0.486 74 A N 0.780 123.467 122.820 -0.222 0.000 2.322 74 A HA 0.363 4.684 4.320 0.002 0.000 0.269 74 A C 0.832 178.308 177.584 -0.180 0.000 1.094 74 A CA -0.214 51.676 52.037 -0.245 0.000 0.807 74 A CB 0.586 19.489 19.000 -0.160 0.000 1.047 74 A HN 0.347 nan 8.150 nan 0.000 0.487 75 K N -0.003 120.291 120.400 -0.177 0.000 2.474 75 K HA 0.088 4.409 4.320 0.002 0.000 0.204 75 K C 0.095 176.666 176.600 -0.048 0.000 1.220 75 K CA 0.205 56.437 56.287 -0.093 0.000 0.966 75 K CB 0.391 32.857 32.500 -0.056 0.000 1.049 75 K HN 0.727 nan 8.250 nan 0.000 0.554 76 N N 1.487 120.163 118.700 -0.040 0.000 2.699 76 N HA -0.243 4.498 4.740 0.002 0.000 0.256 76 N C 0.339 175.889 175.510 0.066 0.000 0.993 76 N CA 0.579 53.644 53.050 0.024 0.000 0.759 76 N CB -0.907 37.587 38.487 0.012 0.000 0.906 76 N HN 0.373 nan 8.380 nan 0.000 0.541 77 A N -0.701 122.168 122.820 0.080 0.000 2.019 77 A HA -0.137 4.184 4.320 0.002 0.000 0.219 77 A C 2.396 180.125 177.584 0.243 0.000 1.164 77 A CA 1.498 53.621 52.037 0.144 0.000 0.644 77 A CB -0.498 18.549 19.000 0.079 0.000 0.805 77 A HN 0.685 nan 8.150 nan 0.000 0.449 78 c N -1.190 117.590 118.600 0.301 0.000 2.539 78 c HA 0.385 4.956 4.570 0.002 0.000 0.268 78 c C 1.848 176.005 174.090 0.111 0.000 1.395 78 c CA 0.128 56.581 56.329 0.207 0.000 1.757 78 c CB -1.416 41.215 42.510 0.203 0.000 1.851 78 c HN 1.062 nan 8.230 nan 0.000 0.545 79 G N 1.439 110.295 108.800 0.093 0.000 2.338 79 G HA2 -0.266 3.695 3.960 0.002 0.000 0.296 79 G HA3 -0.266 3.695 3.960 0.002 0.000 0.296 79 G C -0.398 174.523 174.900 0.035 0.000 1.040 79 G CA 0.631 45.763 45.100 0.052 0.000 1.004 79 G HN 0.646 nan 8.290 nan 0.000 0.509 80 I N -1.361 119.230 120.570 0.035 0.000 2.722 80 I HA 0.429 4.600 4.170 0.002 0.000 0.295 80 I C -0.585 175.525 176.117 -0.013 0.000 1.161 80 I CA -1.196 60.111 61.300 0.012 0.000 1.032 80 I CB 1.441 39.451 38.000 0.016 0.000 1.244 80 I HN -0.003 nan 8.210 nan 0.000 0.421 81 E N 4.989 125.168 120.200 -0.035 0.000 2.299 81 E HA 0.068 4.419 4.350 0.002 0.000 0.272 81 E C 0.758 177.279 176.600 -0.132 0.000 1.043 81 E CA 0.024 56.379 56.400 -0.076 0.000 0.895 81 E CB 1.118 30.780 29.700 -0.064 0.000 1.011 81 E HN 0.736 nan 8.360 nan 0.000 0.432 82 c N 2.151 120.603 118.600 -0.247 0.000 2.403 82 c HA -0.209 4.362 4.570 0.002 0.000 0.277 82 c C 2.785 176.592 174.090 -0.472 0.000 1.248 82 c CA 1.505 57.534 56.329 -0.500 0.000 1.762 82 c CB -1.024 40.804 42.510 -1.137 0.000 2.014 82 c HN 0.844 nan 8.230 nan 0.000 0.486 83 S N 1.230 116.729 115.700 -0.334 0.000 2.419 83 S HA -0.209 4.262 4.470 0.002 0.000 0.233 83 S C 1.495 176.065 174.600 -0.051 0.000 1.016 83 S CA 1.739 59.853 58.200 -0.144 0.000 0.974 83 S CB -0.651 62.504 63.200 -0.075 0.000 0.786 83 S HN 0.761 nan 8.310 nan 0.000 0.492 84 E N 1.145 121.311 120.200 -0.056 0.000 2.204 84 E HA 0.029 4.380 4.350 0.002 0.000 0.194 84 E C 1.768 178.373 176.600 0.009 0.000 0.989 84 E CA 0.971 57.362 56.400 -0.016 0.000 0.824 84 E CB -0.382 29.307 29.700 -0.019 0.000 0.756 84 E HN 0.575 nan 8.360 nan 0.000 0.477 85 L N 0.650 121.878 121.223 0.009 0.000 2.551 85 L HA -0.087 4.254 4.340 0.002 0.000 0.228 85 L C 1.951 178.885 176.870 0.106 0.000 1.153 85 L CA 0.419 55.295 54.840 0.059 0.000 0.851 85 L CB -0.164 41.948 42.059 0.088 0.000 0.959 85 L HN 0.181 nan 8.230 nan 0.000 0.451 86 L N -0.906 120.380 121.223 0.104 0.000 2.446 86 L HA 0.034 4.375 4.340 0.002 0.000 0.219 86 L C 1.065 177.993 176.870 0.097 0.000 1.116 86 L CA 0.240 55.157 54.840 0.127 0.000 0.844 86 L CB -0.154 41.991 42.059 0.143 0.000 0.970 86 L HN 0.157 nan 8.230 nan 0.000 0.457 87 K N -0.052 120.392 120.400 0.074 0.000 2.180 87 K HA 0.211 4.532 4.320 0.002 0.000 0.251 87 K C 1.293 177.946 176.600 0.088 0.000 1.014 87 K CA 0.180 56.505 56.287 0.064 0.000 0.913 87 K CB 0.934 33.460 32.500 0.044 0.000 1.008 87 K HN -0.068 nan 8.250 nan 0.000 0.490 88 A N 1.446 124.313 122.820 0.078 0.000 1.908 88 A HA -0.181 4.140 4.320 0.002 0.000 0.218 88 A C 0.674 178.365 177.584 0.178 0.000 1.181 88 A CA 1.522 53.622 52.037 0.105 0.000 0.627 88 A CB -0.531 18.478 19.000 0.015 0.000 0.818 88 A HN 0.870 nan 8.150 nan 0.000 0.445 89 D N -0.376 120.089 120.400 0.108 0.000 2.417 89 D HA 0.238 4.879 4.640 0.002 0.000 0.250 89 D C 0.893 177.236 176.300 0.072 0.000 1.166 89 D CA 0.357 54.418 54.000 0.102 0.000 0.881 89 D CB 0.250 41.083 40.800 0.055 0.000 1.164 89 D HN 0.435 nan 8.370 nan 0.000 0.467 90 I N 0.206 120.798 120.570 0.036 0.000 3.976 90 I HA 0.144 4.315 4.170 0.002 0.000 0.337 90 I C 1.247 177.269 176.117 -0.158 0.000 1.359 90 I CA -0.495 60.755 61.300 -0.084 0.000 1.098 90 I CB 0.286 38.134 38.000 -0.254 0.000 1.027 90 I HN 0.177 nan 8.210 nan 0.000 0.394 91 T N 1.844 116.325 114.554 -0.123 0.000 2.665 91 T HA -0.190 4.161 4.350 0.002 0.000 0.268 91 T C 2.175 176.741 174.700 -0.224 0.000 1.035 91 T CA 2.159 64.107 62.100 -0.252 0.000 1.151 91 T CB -0.192 68.647 68.868 -0.050 0.000 0.862 91 T HN 0.625 nan 8.240 nan 0.000 0.438 92 A N 1.423 124.176 122.820 -0.112 0.000 1.908 92 A HA 0.089 4.410 4.320 0.002 0.000 0.218 92 A C 2.664 180.192 177.584 -0.094 0.000 1.181 92 A CA 1.998 53.985 52.037 -0.083 0.000 0.627 92 A CB -1.174 17.803 19.000 -0.037 0.000 0.818 92 A HN 0.525 nan 8.150 nan 0.000 0.445 93 A N -0.606 122.163 122.820 -0.086 0.000 1.908 93 A HA -0.022 4.299 4.320 0.002 0.000 0.218 93 A C 2.258 179.760 177.584 -0.136 0.000 1.181 93 A CA 1.888 53.887 52.037 -0.062 0.000 0.627 93 A CB -0.998 17.986 19.000 -0.026 0.000 0.818 93 A HN 0.403 nan 8.150 nan 0.000 0.445 94 V N 0.736 120.505 119.914 -0.241 0.000 2.261 94 V HA -0.333 3.788 4.120 0.002 0.000 0.246 94 V C 2.207 178.070 176.094 -0.386 0.000 1.047 94 V CA 2.355 64.429 62.300 -0.376 0.000 1.015 94 V CB -1.236 30.255 31.823 -0.554 0.000 0.642 94 V HN 0.664 nan 8.190 nan 0.000 0.446 95 N N -0.779 117.729 118.700 -0.320 0.000 2.061 95 N HA -0.272 4.469 4.740 0.002 0.000 0.193 95 N C 1.944 177.348 175.510 -0.177 0.000 1.030 95 N CA 1.731 54.642 53.050 -0.232 0.000 0.856 95 N CB -0.338 38.059 38.487 -0.151 0.000 1.023 95 N HN 0.553 nan 8.380 nan 0.000 0.424 96 c N 0.896 119.414 118.600 -0.136 0.000 2.446 96 c HA 0.075 4.646 4.570 0.002 0.000 0.277 96 c C 2.914 176.905 174.090 -0.166 0.000 1.275 96 c CA 0.885 57.152 56.329 -0.103 0.000 1.727 96 c CB -1.213 41.275 42.510 -0.037 0.000 2.010 96 c HN 0.475 nan 8.230 nan 0.000 0.486 97 A N 0.420 123.157 122.820 -0.139 0.000 1.908 97 A HA -0.217 4.104 4.320 0.002 0.000 0.218 97 A C 2.207 179.732 177.584 -0.099 0.000 1.181 97 A CA 2.003 54.017 52.037 -0.038 0.000 0.627 97 A CB -0.627 18.244 19.000 -0.216 0.000 0.818 97 A HN 0.770 nan 8.150 nan 0.000 0.445 98 K N -0.967 119.264 120.400 -0.281 0.000 2.063 98 K HA -0.201 4.120 4.320 0.002 0.000 0.208 98 K C 2.344 178.902 176.600 -0.069 0.000 1.048 98 K CA 1.630 57.759 56.287 -0.264 0.000 0.928 98 K CB -0.162 32.026 32.500 -0.520 0.000 0.713 98 K HN 0.404 nan 8.250 nan 0.000 0.442 99 R N 1.744 122.182 120.500 -0.104 0.000 2.070 99 R HA -0.079 4.262 4.340 0.002 0.000 0.233 99 R C 1.919 178.134 176.300 -0.142 0.000 1.137 99 R CA 1.468 57.531 56.100 -0.060 0.000 0.945 99 R CB -0.690 29.603 30.300 -0.011 0.000 0.845 99 R HN 0.150 nan 8.270 nan 0.000 0.430 100 I N -0.265 120.065 120.570 -0.399 0.000 2.163 100 I HA -0.272 3.899 4.170 0.002 0.000 0.243 100 I C 2.233 178.202 176.117 -0.246 0.000 1.085 100 I CA 1.479 62.374 61.300 -0.674 0.000 1.347 100 I CB -0.387 37.014 38.000 -1.000 0.000 1.044 100 I HN 0.096 nan 8.210 nan 0.000 0.408 101 V N 1.134 121.020 119.914 -0.047 0.000 2.759 101 V HA -0.194 3.927 4.120 0.002 0.000 0.256 101 V C 2.442 178.535 176.094 -0.001 0.000 1.080 101 V CA 1.649 63.981 62.300 0.053 0.000 1.101 101 V CB -0.640 31.336 31.823 0.254 0.000 0.698 101 V HN 0.342 nan 8.190 nan 0.000 0.477 102 R N -0.307 120.157 120.500 -0.060 0.000 2.189 102 R HA -0.001 4.340 4.340 0.002 0.000 0.218 102 R C 0.467 176.810 176.300 0.072 0.000 1.074 102 R CA 0.300 56.381 56.100 -0.032 0.000 0.991 102 R CB -0.193 30.101 30.300 -0.009 0.000 0.883 102 R HN 0.482 nan 8.270 nan 0.000 0.457 103 D N 0.720 121.152 120.400 0.055 0.000 2.400 103 D HA -0.006 4.635 4.640 0.002 0.000 0.238 103 D C -1.258 175.073 176.300 0.052 0.000 1.157 103 D CA -1.545 52.493 54.000 0.064 0.000 0.889 103 D CB 0.546 41.395 40.800 0.083 0.000 1.199 103 D HN -0.085 nan 8.370 nan 0.000 0.436 104 P HA -0.193 nan 4.420 nan 0.000 0.217 104 P C 0.948 178.269 177.300 0.036 0.000 1.148 104 P CA 0.999 64.121 63.100 0.036 0.000 0.828 104 P CB 0.326 32.035 31.700 0.015 0.000 0.783 105 N N -0.344 118.363 118.700 0.013 0.000 2.453 105 N HA -0.083 4.658 4.740 0.002 0.000 0.183 105 N C 1.448 176.967 175.510 0.016 0.000 1.041 105 N CA 1.276 54.331 53.050 0.008 0.000 0.900 105 N CB -0.384 38.084 38.487 -0.033 0.000 0.961 105 N HN 0.143 nan 8.380 nan 0.000 0.443 106 G N 1.354 110.168 108.800 0.024 0.000 2.596 106 G HA2 -0.355 3.606 3.960 0.002 0.000 0.295 106 G HA3 -0.355 3.606 3.960 0.002 0.000 0.295 106 G C 0.850 175.631 174.900 -0.198 0.000 1.240 106 G CA 0.488 45.605 45.100 0.028 0.000 0.985 106 G HN 0.307 nan 8.290 nan 0.000 0.555 107 M N 1.866 121.089 119.600 -0.628 0.000 2.630 107 M HA 0.048 4.529 4.480 0.002 0.000 0.254 107 M C 2.656 178.743 176.300 -0.354 0.000 1.092 107 M CA 1.348 56.092 55.300 -0.927 0.000 1.087 107 M CB -0.464 30.617 32.600 -2.531 0.000 1.453 107 M HN 0.695 nan 8.290 nan 0.000 0.509 108 G N 0.484 109.215 108.800 -0.115 0.000 2.479 108 G HA2 -0.175 3.786 3.960 0.002 0.000 0.220 108 G HA3 -0.175 3.786 3.960 0.002 0.000 0.220 108 G C 1.603 176.524 174.900 0.035 0.000 1.115 108 G CA 0.961 46.147 45.100 0.143 0.000 0.757 108 G HN 0.551 nan 8.290 nan 0.000 0.560 109 A N -0.092 122.647 122.820 -0.136 0.000 1.986 109 A HA -0.055 4.266 4.320 0.002 0.000 0.220 109 A C 1.075 178.425 177.584 -0.391 0.000 1.171 109 A CA 0.457 52.282 52.037 -0.353 0.000 0.640 109 A CB -0.310 18.266 19.000 -0.706 0.000 0.811 109 A HN 0.450 nan 8.150 nan 0.000 0.451 110 W N 0.254 121.529 121.300 -0.041 0.000 2.317 110 W HA 0.384 5.046 4.660 0.002 0.000 0.327 110 W C 0.693 177.272 176.519 0.100 0.000 1.036 110 W CA -0.885 56.476 57.345 0.026 0.000 1.419 110 W CB 0.749 30.202 29.460 -0.011 0.000 1.253 110 W HN -0.008 nan 8.180 nan 0.000 0.392 111 V N 3.733 123.775 119.914 0.212 0.000 2.380 111 V HA -0.356 3.765 4.120 0.002 0.000 0.251 111 V C 2.347 178.536 176.094 0.157 0.000 1.063 111 V CA 2.716 65.106 62.300 0.150 0.000 1.055 111 V CB -0.921 30.954 31.823 0.088 0.000 0.657 111 V HN 0.689 nan 8.190 nan 0.000 0.455 112 A N -1.196 121.765 122.820 0.235 0.000 1.972 112 A HA -0.281 4.040 4.320 0.002 0.000 0.219 112 A C 1.919 179.635 177.584 0.220 0.000 1.169 112 A CA 1.860 54.056 52.037 0.265 0.000 0.635 112 A CB -0.836 18.363 19.000 0.331 0.000 0.810 112 A HN 0.775 nan 8.150 nan 0.000 0.446 113 W N 1.632 122.963 121.300 0.053 0.000 2.355 113 W HA -0.233 4.427 4.660 0.001 0.000 0.309 113 W C 2.599 179.081 176.519 -0.063 0.000 1.206 113 W CA 3.065 60.373 57.345 -0.062 0.000 1.284 113 W CB -0.575 28.795 29.460 -0.149 0.000 1.145 113 W HN 0.398 nan 8.180 nan 0.000 0.502 114 T N -1.133 113.412 114.554 -0.015 0.000 2.788 114 T HA -0.266 4.085 4.350 0.002 0.000 0.268 114 T C 1.863 176.341 174.700 -0.370 0.000 1.044 114 T CA 1.757 63.680 62.100 -0.294 0.000 1.139 114 T CB -0.586 68.279 68.868 -0.005 0.000 0.867 114 T HN 0.306 nan 8.240 nan 0.000 0.454 115 K N -0.225 119.985 120.400 -0.316 0.000 2.025 115 K HA -0.035 4.286 4.320 0.002 0.000 0.207 115 K C 1.629 177.848 176.600 -0.635 0.000 1.049 115 K CA 1.319 57.298 56.287 -0.513 0.000 0.933 115 K CB -0.136 31.950 32.500 -0.690 0.000 0.714 115 K HN 0.567 nan 8.250 nan 0.000 0.438 116 Y N -1.573 118.524 120.300 -0.339 0.000 2.442 116 Y HA 0.106 4.657 4.550 0.002 0.000 0.250 116 Y C 1.644 177.384 175.900 -0.267 0.000 1.113 116 Y CA -0.502 57.387 58.100 -0.352 0.000 1.273 116 Y CB 0.762 38.776 38.460 -0.744 0.000 1.138 116 Y HN 0.155 nan 8.280 nan 0.000 0.522 117 c N -1.641 116.763 118.600 -0.326 0.000 2.854 117 c HA 0.146 4.717 4.570 0.002 0.000 0.524 117 c C 0.830 174.560 174.090 -0.599 0.000 1.332 117 c CA -0.688 55.418 56.329 -0.372 0.000 2.553 117 c CB -0.338 41.946 42.510 -0.378 0.000 3.360 117 c HN 0.130 nan 8.230 nan 0.000 0.541 118 K N 1.714 121.377 120.400 -1.227 0.000 2.504 118 K HA 0.292 4.613 4.320 0.002 0.000 0.278 118 K C 1.175 177.512 176.600 -0.440 0.000 1.025 118 K CA 1.353 56.964 56.287 -1.128 0.000 1.093 118 K CB -0.252 31.394 32.500 -1.424 0.000 0.873 118 K HN 0.746 nan 8.250 nan 0.000 0.483 119 G N 3.045 111.719 108.800 -0.209 0.000 2.166 119 G HA2 -0.307 3.654 3.960 0.002 0.000 0.260 119 G HA3 -0.307 3.654 3.960 0.002 0.000 0.260 119 G C -0.277 174.584 174.900 -0.064 0.000 0.986 119 G CA 0.775 45.818 45.100 -0.094 0.000 0.683 119 G HN 0.614 nan 8.290 nan 0.000 0.527 120 K N -0.383 119.983 120.400 -0.057 0.000 2.258 120 K HA 0.421 4.742 4.320 0.002 0.000 0.236 120 K C -0.743 175.894 176.600 0.061 0.000 1.008 120 K CA -0.954 55.336 56.287 0.004 0.000 0.869 120 K CB 0.951 33.462 32.500 0.017 0.000 1.171 120 K HN 0.019 nan 8.250 nan 0.000 0.447 121 D N 1.974 122.421 120.400 0.079 0.000 2.348 121 D HA 0.007 4.648 4.640 0.002 0.000 0.259 121 D C 0.678 177.090 176.300 0.186 0.000 1.296 121 D CA -0.144 53.918 54.000 0.103 0.000 0.931 121 D CB 0.582 41.424 40.800 0.070 0.000 1.067 121 D HN 0.344 nan 8.370 nan 0.000 0.503 122 V N 1.712 121.764 119.914 0.231 0.000 3.649 122 V HA 0.001 4.122 4.120 0.002 0.000 0.275 122 V C 1.855 178.189 176.094 0.401 0.000 1.281 122 V CA 0.845 63.389 62.300 0.408 0.000 1.143 122 V CB -0.454 31.538 31.823 0.281 0.000 0.892 122 V HN 0.465 nan 8.190 nan 0.000 0.441 123 S N 0.425 116.266 115.700 0.235 0.000 2.419 123 S HA -0.296 4.175 4.470 0.002 0.000 0.233 123 S C 1.959 176.656 174.600 0.161 0.000 1.016 123 S CA 1.706 60.016 58.200 0.184 0.000 0.974 123 S CB -0.542 62.729 63.200 0.118 0.000 0.786 123 S HN 0.603 nan 8.310 nan 0.000 0.492 124 Q N 0.731 120.592 119.800 0.103 0.000 2.181 124 Q HA -0.070 4.271 4.340 0.002 0.000 0.205 124 Q C 1.425 177.411 176.000 -0.023 0.000 0.980 124 Q CA 1.970 57.760 55.803 -0.021 0.000 0.862 124 Q CB -0.851 27.796 28.738 -0.152 0.000 0.905 124 Q HN 0.812 nan 8.270 nan 0.000 0.429 125 W N 0.473 121.832 121.300 0.099 0.000 2.350 125 W HA -0.106 4.554 4.660 0.001 0.000 0.289 125 W C 1.767 178.350 176.519 0.107 0.000 1.215 125 W CA 1.275 58.694 57.345 0.124 0.000 1.236 125 W CB -0.259 29.299 29.460 0.163 0.000 1.130 125 W HN 0.346 nan 8.180 nan 0.000 0.541 126 I N -2.452 118.289 120.570 0.285 0.000 4.057 126 I HA 0.226 4.397 4.170 0.002 0.000 0.334 126 I C 0.959 177.146 176.117 0.117 0.000 1.308 126 I CA -0.311 61.104 61.300 0.192 0.000 1.125 126 I CB -0.460 37.654 38.000 0.190 0.000 1.034 126 I HN -0.315 nan 8.210 nan 0.000 0.401 127 K N 2.600 123.054 120.400 0.091 0.000 2.447 127 K HA 0.237 4.558 4.320 0.002 0.000 0.281 127 K C 1.205 177.828 176.600 0.039 0.000 1.031 127 K CA 1.240 57.559 56.287 0.052 0.000 1.019 127 K CB 0.260 32.778 32.500 0.029 0.000 0.918 127 K HN 0.517 nan 8.250 nan 0.000 0.476 128 G N 2.937 111.757 108.800 0.033 0.000 2.225 128 G HA2 -0.278 3.683 3.960 0.002 0.000 0.254 128 G HA3 -0.278 3.683 3.960 0.002 0.000 0.254 128 G C 0.099 175.016 174.900 0.028 0.000 0.988 128 G CA 0.102 45.217 45.100 0.025 0.000 0.625 128 G HN 0.681 nan 8.290 nan 0.000 0.527 129 c N 1.753 120.377 118.600 0.040 0.000 2.585 129 c HA 0.552 5.123 4.570 0.002 0.000 0.406 129 c C 0.935 175.045 174.090 0.033 0.000 1.312 129 c CA -0.114 56.238 56.329 0.038 0.000 1.924 129 c CB 0.463 43.006 42.510 0.054 0.000 2.578 129 c HN 0.729 nan 8.230 nan 0.000 0.580 130 K N 4.327 124.741 120.400 0.023 0.000 2.284 130 K HA 0.628 4.949 4.320 0.002 0.000 0.287 130 K C -0.938 175.674 176.600 0.021 0.000 1.081 130 K CA 0.083 56.382 56.287 0.020 0.000 0.910 130 K CB 0.235 32.742 32.500 0.012 0.000 1.088 130 K HN 0.669 nan 8.250 nan 0.000 0.478 131 L N 0.000 121.240 121.223 0.028 0.000 2.949 131 L HA 0.000 4.341 4.340 0.002 0.000 0.249 131 L CA 0.000 54.858 54.840 0.030 0.000 0.813 131 L CB 0.000 42.087 42.059 0.048 0.000 0.961 131 L HN 0.000 nan 8.230 nan 0.000 0.502