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 1ckl_1_B DATA FIRST_RESID 1 DATA SEQUENCE cEEPPTFEAM ELIGKPKPYY EIGERVDYKc KKGYFYIPPL ATHTIcDRNH DATA SEQUENCE TWLPVSDDAc YRETcPYIRD PLNGQAVPAN GTYEFGYQMH FIcNEGYYLI DATA SEQUENCE GEEILYcELK GSVAIWSGKP PIcEKV 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 c HA 0.000 nan 4.570 nan 0.000 0.325 1 c C 0.000 174.222 174.090 0.220 0.000 1.270 1 c CA 0.000 56.302 56.329 -0.044 0.000 1.963 1 c CB 0.000 42.069 42.510 -0.735 0.000 2.134 2 E N 0.335 120.738 120.200 0.339 0.000 4.495 2 E HA 0.274 4.623 4.350 -0.000 0.000 0.377 2 E C -0.650 176.326 176.600 0.627 0.000 1.395 2 E CA -0.354 56.284 56.400 0.396 0.000 2.229 2 E CB 0.166 30.020 29.700 0.257 0.000 1.608 2 E HN 0.557 nan 8.360 nan 0.000 0.797 3 E N 2.291 122.730 120.200 0.397 0.000 2.344 3 E HA 0.095 4.444 4.350 -0.000 0.000 0.270 3 E C -2.163 174.504 176.600 0.112 0.000 1.021 3 E CA -1.261 55.324 56.400 0.308 0.000 0.887 3 E CB 0.229 30.018 29.700 0.149 0.000 0.997 3 E HN 0.140 nan 8.360 nan 0.000 0.429 4 P HA 0.066 nan 4.420 nan 0.000 0.270 4 P C -2.381 174.715 177.300 -0.340 0.000 1.223 4 P CA -1.049 61.546 63.100 -0.842 0.000 0.785 4 P CB -0.157 30.843 31.700 -1.168 0.000 0.923 5 P HA 0.039 nan 4.420 nan 0.000 0.271 5 P C -0.227 176.843 177.300 -0.383 0.000 1.233 5 P CA 0.438 63.336 63.100 -0.337 0.000 0.795 5 P CB -0.018 31.404 31.700 -0.463 0.000 0.936 6 T N -1.596 112.607 114.554 -0.584 0.000 2.856 6 T HA 0.741 5.091 4.350 -0.000 0.000 0.283 6 T C -0.723 173.503 174.700 -0.789 0.000 1.008 6 T CA -0.537 61.312 62.100 -0.419 0.000 0.997 6 T CB 0.637 69.389 68.868 -0.194 0.000 0.992 6 T HN 0.067 nan 8.240 nan 0.000 0.454 7 F N 0.056 119.969 119.950 -0.062 0.000 2.611 7 F HA 0.523 5.049 4.527 -0.000 0.000 0.324 7 F C 1.589 177.334 175.800 -0.091 0.000 1.061 7 F CA -1.318 56.613 58.000 -0.116 0.000 0.954 7 F CB 1.920 40.784 39.000 -0.225 0.000 1.301 7 F HN 0.699 nan 8.300 nan 0.000 0.482 8 E N 0.506 120.778 120.200 0.120 0.000 2.158 8 E HA -0.018 4.331 4.350 -0.000 0.000 0.191 8 E C 1.512 178.065 176.600 -0.080 0.000 0.982 8 E CA 1.123 57.554 56.400 0.052 0.000 0.823 8 E CB 0.221 29.976 29.700 0.092 0.000 0.766 8 E HN 0.714 nan 8.360 nan 0.000 0.468 9 A N 0.050 122.750 122.820 -0.200 0.000 2.140 9 A HA 0.258 4.578 4.320 -0.000 0.000 0.209 9 A C 0.995 178.275 177.584 -0.507 0.000 1.181 9 A CA -0.093 51.535 52.037 -0.682 0.000 0.824 9 A CB 0.251 18.928 19.000 -0.538 0.000 0.879 9 A HN 0.122 nan 8.150 nan 0.000 0.480 10 M N 0.420 119.897 119.600 -0.205 0.000 2.404 10 M HA 0.397 4.877 4.480 -0.000 0.000 0.338 10 M C -1.016 175.368 176.300 0.140 0.000 1.150 10 M CA 0.005 55.255 55.300 -0.084 0.000 1.016 10 M CB 2.089 34.537 32.600 -0.253 0.000 1.672 10 M HN 0.174 nan 8.290 nan 0.000 0.448 11 E N 1.986 122.291 120.200 0.175 0.000 2.210 11 E HA 0.381 4.731 4.350 -0.000 0.000 0.266 11 E C -1.408 175.278 176.600 0.144 0.000 0.883 11 E CA -0.958 55.536 56.400 0.156 0.000 0.761 11 E CB 2.483 32.211 29.700 0.047 0.000 1.156 11 E HN 0.472 nan 8.360 nan 0.000 0.412 12 L N 3.564 124.759 121.223 -0.047 0.000 2.483 12 L HA 0.186 4.526 4.340 -0.000 0.000 0.275 12 L C -0.759 175.962 176.870 -0.249 0.000 1.220 12 L CA 0.528 55.069 54.840 -0.498 0.000 0.833 12 L CB 0.359 42.100 42.059 -0.530 0.000 1.102 12 L HN 0.487 nan 8.230 nan 0.000 0.490 13 I N 4.198 124.609 120.570 -0.264 0.000 2.385 13 I HA 0.580 4.750 4.170 -0.000 0.000 0.294 13 I C 0.814 176.857 176.117 -0.122 0.000 0.988 13 I CA 0.009 61.225 61.300 -0.140 0.000 1.265 13 I CB 0.874 38.807 38.000 -0.112 0.000 1.388 13 I HN 0.924 nan 8.210 nan 0.000 0.480 14 G N 5.019 113.775 108.800 -0.073 0.000 2.787 14 G HA2 -0.179 3.780 3.960 -0.000 0.000 0.685 14 G HA3 -0.179 3.780 3.960 -0.000 0.000 0.685 14 G C -0.758 174.116 174.900 -0.043 0.000 1.437 14 G CA -0.874 44.199 45.100 -0.046 0.000 0.872 14 G HN 0.635 nan 8.290 nan 0.000 0.566 15 K N 1.212 121.602 120.400 -0.018 0.000 2.218 15 K HA 0.428 4.748 4.320 -0.000 0.000 0.276 15 K C -2.168 174.440 176.600 0.014 0.000 1.022 15 K CA -1.260 55.020 56.287 -0.010 0.000 0.946 15 K CB 0.698 33.194 32.500 -0.007 0.000 1.000 15 K HN 0.315 nan 8.250 nan 0.000 0.468 16 P HA -0.016 nan 4.420 nan 0.000 0.264 16 P C -0.777 176.548 177.300 0.041 0.000 1.183 16 P CA 0.304 63.450 63.100 0.076 0.000 0.763 16 P CB 0.477 32.204 31.700 0.045 0.000 0.807 17 K N 4.463 124.861 120.400 -0.003 0.000 2.139 17 K HA 0.288 4.608 4.320 -0.000 0.000 0.243 17 K C -1.558 174.939 176.600 -0.172 0.000 0.983 17 K CA -1.623 54.518 56.287 -0.244 0.000 0.890 17 K CB 0.904 32.989 32.500 -0.691 0.000 1.090 17 K HN 0.290 nan 8.250 nan 0.000 0.445 18 P HA -0.108 nan 4.420 nan 0.000 0.220 18 P C -0.479 176.861 177.300 0.066 0.000 1.154 18 P CA 1.158 64.262 63.100 0.007 0.000 0.830 18 P CB 0.339 32.049 31.700 0.016 0.000 0.803 19 Y N -0.482 119.713 120.300 -0.175 0.000 2.442 19 Y HA 0.560 5.110 4.550 -0.000 0.000 0.344 19 Y C -1.492 174.259 175.900 -0.249 0.000 0.976 19 Y CA -1.529 56.506 58.100 -0.108 0.000 1.040 19 Y CB 1.262 39.675 38.460 -0.078 0.000 1.228 19 Y HN -0.277 nan 8.280 nan 0.000 0.451 20 Y N 3.137 123.025 120.300 -0.686 0.000 2.425 20 Y HA 0.389 4.938 4.550 -0.000 0.000 0.344 20 Y C 0.061 175.469 175.900 -0.821 0.000 0.969 20 Y CA -1.055 56.750 58.100 -0.492 0.000 1.052 20 Y CB 1.842 40.281 38.460 -0.036 0.000 1.215 20 Y HN 0.627 nan 8.280 nan 0.000 0.451 21 E N 2.020 122.038 120.200 -0.303 0.000 2.392 21 E HA 0.254 4.604 4.350 -0.000 0.000 0.256 21 E C -0.538 175.968 176.600 -0.156 0.000 1.145 21 E CA -0.321 55.983 56.400 -0.160 0.000 0.929 21 E CB 0.766 30.467 29.700 0.001 0.000 0.998 21 E HN 0.467 nan 8.360 nan 0.000 0.442 22 I N 1.571 122.044 120.570 -0.162 0.000 2.556 22 I HA 0.059 4.229 4.170 -0.000 0.000 0.284 22 I C 1.240 177.268 176.117 -0.148 0.000 1.114 22 I CA 0.892 62.025 61.300 -0.278 0.000 1.418 22 I CB 0.464 38.263 38.000 -0.335 0.000 1.394 22 I HN 0.892 nan 8.210 nan 0.000 0.552 23 G N 4.373 113.086 108.800 -0.145 0.000 2.175 23 G HA2 -0.202 3.758 3.960 -0.000 0.000 0.244 23 G HA3 -0.202 3.758 3.960 -0.000 0.000 0.244 23 G C 0.170 175.062 174.900 -0.014 0.000 0.982 23 G CA -0.494 44.568 45.100 -0.064 0.000 0.641 23 G HN 0.624 nan 8.290 nan 0.000 0.527 24 E N 0.446 120.634 120.200 -0.019 0.000 2.338 24 E HA 0.396 4.746 4.350 -0.000 0.000 0.272 24 E C 0.341 177.027 176.600 0.144 0.000 1.029 24 E CA -0.439 56.008 56.400 0.079 0.000 0.872 24 E CB 0.887 30.680 29.700 0.154 0.000 1.015 24 E HN 0.338 nan 8.360 nan 0.000 0.417 25 R N 2.590 123.183 120.500 0.156 0.000 2.494 25 R HA 0.337 4.677 4.340 -0.000 0.000 0.305 25 R C -0.908 175.452 176.300 0.100 0.000 0.959 25 R CA -0.571 55.635 56.100 0.176 0.000 0.864 25 R CB 1.177 31.570 30.300 0.156 0.000 1.159 25 R HN 0.358 nan 8.270 nan 0.000 0.446 26 V N 0.322 120.250 119.914 0.024 0.000 2.581 26 V HA 0.608 4.728 4.120 -0.000 0.000 0.303 26 V C -0.890 175.154 176.094 -0.084 0.000 1.041 26 V CA -0.799 61.395 62.300 -0.178 0.000 0.907 26 V CB 1.925 33.404 31.823 -0.573 0.000 0.994 26 V HN 0.703 nan 8.190 nan 0.000 0.442 27 D N 2.294 122.614 120.400 -0.134 0.000 2.481 27 D HA 0.688 5.328 4.640 -0.000 0.000 0.244 27 D C -1.163 175.051 176.300 -0.143 0.000 1.057 27 D CA 0.008 53.990 54.000 -0.031 0.000 0.848 27 D CB 1.866 42.646 40.800 -0.034 0.000 1.388 27 D HN 0.650 nan 8.370 nan 0.000 0.475 28 Y N 0.277 120.508 120.300 -0.114 0.000 2.650 28 Y HA 0.540 5.090 4.550 -0.000 0.000 0.331 28 Y C 0.276 176.081 175.900 -0.157 0.000 1.082 28 Y CA -0.873 57.152 58.100 -0.125 0.000 1.171 28 Y CB 1.499 39.879 38.460 -0.133 0.000 1.326 28 Y HN 0.196 nan 8.280 nan 0.000 0.513 29 K N -0.756 119.679 120.400 0.058 0.000 2.482 29 K HA 0.719 5.039 4.320 -0.000 0.000 0.257 29 K C -1.765 174.806 176.600 -0.048 0.000 0.969 29 K CA -0.783 55.476 56.287 -0.046 0.000 0.842 29 K CB 1.406 33.877 32.500 -0.049 0.000 1.359 29 K HN 0.523 nan 8.250 nan 0.000 0.441 30 c N 2.376 120.936 118.600 -0.067 0.000 2.629 30 c HA 0.180 4.750 4.570 -0.000 0.000 0.410 30 c C 0.408 174.486 174.090 -0.019 0.000 1.339 30 c CA -0.427 55.866 56.329 -0.059 0.000 1.810 30 c CB -0.767 41.771 42.510 0.047 0.000 2.549 30 c HN 0.708 nan 8.230 nan 0.000 0.589 31 K N 2.539 122.880 120.400 -0.099 0.000 2.494 31 K HA -0.040 4.279 4.320 -0.000 0.000 0.273 31 K C 1.272 178.012 176.600 0.234 0.000 0.970 31 K CA 0.231 56.534 56.287 0.028 0.000 0.963 31 K CB 0.562 33.034 32.500 -0.047 0.000 0.913 31 K HN 0.638 nan 8.250 nan 0.000 0.502 32 K N 0.804 121.317 120.400 0.188 0.000 2.127 32 K HA -0.230 4.090 4.320 -0.000 0.000 0.212 32 K C 1.618 178.333 176.600 0.192 0.000 1.050 32 K CA 1.844 58.227 56.287 0.161 0.000 0.929 32 K CB -0.297 32.269 32.500 0.110 0.000 0.715 32 K HN 0.805 nan 8.250 nan 0.000 0.457 33 G N -0.049 108.921 108.800 0.283 0.000 3.314 33 G HA2 0.067 4.026 3.960 -0.000 0.000 0.238 33 G HA3 0.067 4.026 3.960 -0.000 0.000 0.238 33 G C -0.550 174.377 174.900 0.044 0.000 1.184 33 G CA -0.230 44.946 45.100 0.127 0.000 0.806 33 G HN 0.084 nan 8.290 nan 0.000 0.536 34 Y N -0.914 119.466 120.300 0.134 0.000 2.429 34 Y HA 0.613 5.163 4.550 -0.000 0.000 0.342 34 Y C -0.477 175.501 175.900 0.129 0.000 1.004 34 Y CA -1.757 56.447 58.100 0.174 0.000 1.075 34 Y CB 1.552 40.086 38.460 0.124 0.000 1.214 34 Y HN -0.056 nan 8.280 nan 0.000 0.455 35 F N 2.217 122.339 119.950 0.288 0.000 2.404 35 F HA 0.307 4.834 4.527 -0.000 0.000 0.339 35 F C -0.366 175.567 175.800 0.222 0.000 1.105 35 F CA -0.828 57.308 58.000 0.227 0.000 1.087 35 F CB 0.750 39.870 39.000 0.199 0.000 1.143 35 F HN 0.416 nan 8.300 nan 0.000 0.491 36 Y N 4.916 125.320 120.300 0.173 0.000 2.342 36 Y HA 0.658 5.207 4.550 -0.000 0.000 0.334 36 Y C -0.969 174.983 175.900 0.088 0.000 1.067 36 Y CA -1.558 56.571 58.100 0.048 0.000 1.128 36 Y CB 0.741 39.194 38.460 -0.012 0.000 1.200 36 Y HN 0.340 nan 8.280 nan 0.000 0.464 37 I N 8.802 128.845 120.570 -0.880 0.000 2.497 37 I HA 0.266 4.436 4.170 -0.000 0.000 0.284 37 I C -2.409 173.178 176.117 -0.883 0.000 1.060 37 I CA -2.045 58.872 61.300 -0.639 0.000 1.071 37 I CB 1.958 39.947 38.000 -0.018 0.000 1.216 37 I HN 0.501 nan 8.210 nan 0.000 0.442 38 P HA 0.075 nan 4.420 nan 0.000 0.269 38 P C -2.120 175.069 177.300 -0.184 0.000 1.211 38 P CA -0.355 62.540 63.100 -0.342 0.000 0.781 38 P CB 0.271 31.891 31.700 -0.134 0.000 0.877 39 P HA 0.071 nan 4.420 nan 0.000 0.223 39 P C 0.889 178.221 177.300 0.054 0.000 1.148 39 P CA 0.057 63.155 63.100 -0.003 0.000 0.870 39 P CB 0.303 32.004 31.700 0.001 0.000 0.859 40 L N 0.954 122.186 121.223 0.014 0.000 3.155 40 L HA -0.140 4.200 4.340 -0.000 0.000 0.368 40 L C 0.458 177.384 176.870 0.094 0.000 1.206 40 L CA 0.669 55.525 54.840 0.026 0.000 0.807 40 L CB -0.324 41.715 42.059 -0.035 0.000 1.097 40 L HN 0.103 nan 8.230 nan 0.000 0.623 41 A N 3.875 126.731 122.820 0.060 0.000 2.440 41 A HA 0.426 4.745 4.320 -0.000 0.000 0.251 41 A C 0.672 178.267 177.584 0.018 0.000 1.089 41 A CA 0.319 52.420 52.037 0.107 0.000 0.779 41 A CB 0.066 19.124 19.000 0.098 0.000 1.022 41 A HN 0.836 nan 8.150 nan 0.000 0.492 42 T N 0.346 114.953 114.554 0.088 0.000 3.584 42 T HA 0.505 4.855 4.350 -0.000 0.000 0.259 42 T C -0.390 174.382 174.700 0.120 0.000 1.009 42 T CA -0.143 61.921 62.100 -0.061 0.000 1.103 42 T CB -0.685 68.068 68.868 -0.191 0.000 1.099 42 T HN 1.142 nan 8.240 nan 0.000 0.539 43 H N -1.616 117.436 119.070 -0.031 0.000 3.024 43 H HA 0.736 5.292 4.556 -0.000 0.000 0.324 43 H C -1.962 173.400 175.328 0.058 0.000 1.347 43 H CA -0.586 55.496 56.048 0.056 0.000 1.182 43 H CB 1.476 31.244 29.762 0.011 0.000 1.889 43 H HN 0.206 nan 8.280 nan 0.000 0.528 44 T N 0.706 115.180 114.554 -0.135 0.000 2.812 44 T HA 0.713 5.063 4.350 -0.000 0.000 0.294 44 T C -1.134 173.678 174.700 0.186 0.000 1.159 44 T CA -0.575 61.470 62.100 -0.093 0.000 1.008 44 T CB 1.416 70.322 68.868 0.063 0.000 1.289 44 T HN 0.554 nan 8.240 nan 0.000 0.514 45 I N 0.595 121.330 120.570 0.275 0.000 2.934 45 I HA 0.486 4.656 4.170 -0.000 0.000 0.306 45 I C -0.384 175.735 176.117 0.004 0.000 1.110 45 I CA -1.144 60.292 61.300 0.228 0.000 1.019 45 I CB 2.143 40.187 38.000 0.072 0.000 1.227 45 I HN 0.652 nan 8.210 nan 0.000 0.434 46 c N 4.299 122.671 118.600 -0.380 0.000 2.281 46 c HA 0.357 4.927 4.570 -0.000 0.000 0.336 46 c C 0.260 174.104 174.090 -0.411 0.000 1.217 46 c CA -0.357 55.527 56.329 -0.742 0.000 1.730 46 c CB -1.327 40.676 42.510 -0.846 0.000 2.338 46 c HN 0.854 nan 8.230 nan 0.000 0.521 47 D N 4.611 124.805 120.400 -0.343 0.000 2.511 47 D HA 0.238 4.877 4.640 -0.000 0.000 0.283 47 D C 1.167 177.299 176.300 -0.281 0.000 1.198 47 D CA -0.550 53.306 54.000 -0.240 0.000 1.097 47 D CB 0.256 40.975 40.800 -0.136 0.000 1.160 47 D HN 0.597 nan 8.370 nan 0.000 0.589 48 R N -0.770 119.622 120.500 -0.181 0.000 2.062 48 R HA -0.065 4.275 4.340 -0.000 0.000 0.231 48 R C 1.742 177.983 176.300 -0.098 0.000 1.136 48 R CA 1.246 57.256 56.100 -0.150 0.000 0.948 48 R CB -0.924 29.328 30.300 -0.081 0.000 0.845 48 R HN 0.348 nan 8.270 nan 0.000 0.430 49 N N 0.768 119.435 118.700 -0.055 0.000 2.666 49 N HA -0.153 4.587 4.740 -0.000 0.000 0.194 49 N C -0.518 175.020 175.510 0.046 0.000 1.220 49 N CA 0.413 53.463 53.050 0.001 0.000 0.928 49 N CB -0.258 38.228 38.487 -0.002 0.000 0.997 49 N HN 0.278 nan 8.380 nan 0.000 0.447 50 H N -1.049 117.955 119.070 -0.110 0.000 2.713 50 H HA -0.166 4.390 4.556 -0.000 0.000 0.311 50 H C -0.417 174.777 175.328 -0.223 0.000 1.175 50 H CA 1.363 57.313 56.048 -0.164 0.000 1.143 50 H CB -1.821 27.900 29.762 -0.068 0.000 1.434 50 H HN 0.445 nan 8.280 nan 0.000 0.418 51 T N -3.535 110.923 114.554 -0.159 0.000 2.930 51 T HA 0.531 4.881 4.350 -0.000 0.000 0.290 51 T C 0.246 174.770 174.700 -0.294 0.000 1.052 51 T CA -0.960 61.050 62.100 -0.150 0.000 1.017 51 T CB 2.040 70.900 68.868 -0.015 0.000 1.137 51 T HN 0.244 nan 8.240 nan 0.000 0.511 52 W N 0.569 121.872 121.300 0.005 0.000 2.381 52 W HA 0.599 5.258 4.660 -0.000 0.000 0.329 52 W C 0.059 176.564 176.519 -0.023 0.000 1.157 52 W CA -1.171 56.162 57.345 -0.020 0.000 1.240 52 W CB 0.739 30.191 29.460 -0.013 0.000 1.199 52 W HN 0.542 nan 8.180 nan 0.000 0.579 53 L N 4.242 125.587 121.223 0.203 0.000 2.439 53 L HA 0.193 4.533 4.340 -0.000 0.000 0.269 53 L C -1.755 175.169 176.870 0.090 0.000 1.179 53 L CA -1.765 53.127 54.840 0.086 0.000 0.828 53 L CB -0.101 41.974 42.059 0.026 0.000 1.106 53 L HN 0.051 nan 8.230 nan 0.000 0.467 54 P HA 0.103 nan 4.420 nan 0.000 0.267 54 P C -0.901 176.391 177.300 -0.012 0.000 1.200 54 P CA 0.049 63.173 63.100 0.040 0.000 0.772 54 P CB 0.966 32.679 31.700 0.021 0.000 0.855 55 V N 1.509 121.406 119.914 -0.027 0.000 3.204 55 V HA 0.579 4.699 4.120 -0.000 0.000 0.298 55 V C -1.340 174.602 176.094 -0.253 0.000 1.328 55 V CA -0.367 61.837 62.300 -0.160 0.000 1.035 55 V CB 2.475 34.163 31.823 -0.226 0.000 1.095 55 V HN 0.485 nan 8.190 nan 0.000 0.442 56 S N 1.628 117.094 115.700 -0.391 0.000 2.521 56 S HA 0.409 4.879 4.470 -0.000 0.000 0.295 56 S C 0.248 174.451 174.600 -0.662 0.000 1.098 56 S CA -0.012 57.920 58.200 -0.446 0.000 0.999 56 S CB 1.585 64.659 63.200 -0.210 0.000 1.034 56 S HN 1.046 nan 8.310 nan 0.000 0.483 57 D N 2.118 122.071 120.400 -0.745 0.000 2.371 57 D HA -0.086 4.553 4.640 -0.000 0.000 0.221 57 D C 0.432 176.546 176.300 -0.310 0.000 0.986 57 D CA 0.520 54.157 54.000 -0.605 0.000 0.899 57 D CB -0.075 40.518 40.800 -0.346 0.000 0.902 57 D HN 0.440 nan 8.370 nan 0.000 0.530 58 D N 0.415 120.669 120.400 -0.242 0.000 2.411 58 D HA -0.010 4.630 4.640 -0.000 0.000 0.226 58 D C 1.685 177.840 176.300 -0.241 0.000 0.988 58 D CA 0.899 54.802 54.000 -0.162 0.000 0.938 58 D CB -0.067 40.666 40.800 -0.110 0.000 0.883 58 D HN 0.421 nan 8.370 nan 0.000 0.525 59 A N -0.766 121.901 122.820 -0.255 0.000 2.238 59 A HA 0.104 4.424 4.320 -0.000 0.000 0.210 59 A C 0.728 178.109 177.584 -0.338 0.000 1.179 59 A CA -0.113 51.755 52.037 -0.281 0.000 0.827 59 A CB 0.211 19.236 19.000 0.041 0.000 0.856 59 A HN 0.246 nan 8.150 nan 0.000 0.488 60 c N 0.889 119.353 118.600 -0.226 0.000 2.251 60 c HA 0.632 5.202 4.570 -0.000 0.000 0.323 60 c C -1.015 173.176 174.090 0.168 0.000 1.241 60 c CA -0.894 55.421 56.329 -0.023 0.000 1.601 60 c CB -1.500 40.970 42.510 -0.066 0.000 2.251 60 c HN 0.458 nan 8.230 nan 0.000 0.488 61 Y N 3.218 123.694 120.300 0.293 0.000 2.341 61 Y HA 0.561 5.111 4.550 -0.000 0.000 0.337 61 Y C 0.842 176.862 175.900 0.200 0.000 1.014 61 Y CA -0.873 57.356 58.100 0.216 0.000 1.111 61 Y CB 0.830 39.356 38.460 0.111 0.000 1.194 61 Y HN 0.582 nan 8.280 nan 0.000 0.462 62 R N 0.984 121.569 120.500 0.141 0.000 2.540 62 R HA 0.477 4.817 4.340 -0.000 0.000 0.287 62 R C -0.544 175.763 176.300 0.011 0.000 0.980 62 R CA -1.040 55.014 56.100 -0.076 0.000 0.966 62 R CB 1.057 30.975 30.300 -0.636 0.000 1.106 62 R HN 0.589 nan 8.270 nan 0.000 0.480 63 E N 1.221 121.511 120.200 0.150 0.000 2.680 63 E HA -0.143 4.207 4.350 -0.000 0.000 0.278 63 E C -0.385 176.248 176.600 0.055 0.000 1.018 63 E CA 1.620 58.070 56.400 0.083 0.000 0.991 63 E CB 0.426 30.186 29.700 0.100 0.000 1.006 63 E HN 0.685 nan 8.360 nan 0.000 0.464 64 T N 0.088 114.618 114.554 -0.039 0.000 2.786 64 T HA 0.418 4.768 4.350 -0.000 0.000 0.283 64 T C -0.073 174.590 174.700 -0.061 0.000 0.992 64 T CA -1.020 61.057 62.100 -0.037 0.000 0.954 64 T CB 0.432 69.261 68.868 -0.065 0.000 0.934 64 T HN 0.413 nan 8.240 nan 0.000 0.440 65 c N 5.696 124.176 118.600 -0.199 0.000 2.657 65 c HA 0.276 4.846 4.570 -0.000 0.000 0.420 65 c C -1.576 172.568 174.090 0.091 0.000 1.323 65 c CA -0.509 55.570 56.329 -0.417 0.000 1.894 65 c CB -0.512 40.994 42.510 -1.673 0.000 2.681 65 c HN 0.709 nan 8.230 nan 0.000 0.613 66 P HA -0.076 nan 4.420 nan 0.000 0.269 66 P C -0.446 177.228 177.300 0.623 0.000 1.205 66 P CA 0.070 63.364 63.100 0.325 0.000 0.780 66 P CB 0.222 32.083 31.700 0.267 0.000 0.858 67 Y N 2.357 122.807 120.300 0.251 0.000 2.683 67 Y HA 0.144 4.694 4.550 -0.000 0.000 0.340 67 Y C 0.110 176.223 175.900 0.355 0.000 1.245 67 Y CA 0.097 58.332 58.100 0.225 0.000 1.485 67 Y CB -0.103 38.337 38.460 -0.033 0.000 1.328 67 Y HN 0.159 nan 8.280 nan 0.000 0.603 68 I N 7.628 127.994 120.570 -0.339 0.000 2.437 68 I HA 0.277 4.447 4.170 -0.000 0.000 0.279 68 I C -0.174 175.499 176.117 -0.741 0.000 1.028 68 I CA -0.695 60.364 61.300 -0.401 0.000 1.142 68 I CB 0.884 38.733 38.000 -0.251 0.000 1.266 68 I HN 0.501 nan 8.210 nan 0.000 0.461 69 R N 4.879 124.981 120.500 -0.663 0.000 2.458 69 R HA 0.035 4.375 4.340 -0.000 0.000 0.303 69 R C -0.528 175.670 176.300 -0.170 0.000 1.013 69 R CA -0.410 55.446 56.100 -0.405 0.000 1.026 69 R CB 0.215 30.425 30.300 -0.150 0.000 0.948 69 R HN 0.517 nan 8.270 nan 0.000 0.417 70 D N 7.000 127.339 120.400 -0.101 0.000 2.586 70 D HA -0.016 4.623 4.640 -0.000 0.000 0.234 70 D C -2.147 174.176 176.300 0.037 0.000 1.132 70 D CA -0.664 53.326 54.000 -0.016 0.000 0.860 70 D CB 0.116 40.912 40.800 -0.007 0.000 1.159 70 D HN 0.279 nan 8.370 nan 0.000 0.490 71 P HA -0.034 nan 4.420 nan 0.000 0.265 71 P C 0.117 177.450 177.300 0.055 0.000 1.187 71 P CA -0.185 62.960 63.100 0.074 0.000 0.766 71 P CB 0.384 32.136 31.700 0.087 0.000 0.820 72 L N 2.566 123.817 121.223 0.046 0.000 2.706 72 L HA -0.097 4.243 4.340 -0.000 0.000 0.282 72 L C 0.871 177.785 176.870 0.074 0.000 1.219 72 L CA 0.332 55.203 54.840 0.053 0.000 0.935 72 L CB -1.084 41.009 42.059 0.057 0.000 1.204 72 L HN 0.499 nan 8.230 nan 0.000 0.491 73 N N 1.456 120.168 118.700 0.019 0.000 2.782 73 N HA -0.136 4.604 4.740 -0.000 0.000 0.251 73 N C 0.048 175.454 175.510 -0.173 0.000 1.101 73 N CA 1.152 54.142 53.050 -0.100 0.000 0.764 73 N CB -1.077 37.401 38.487 -0.015 0.000 1.122 73 N HN 1.029 nan 8.380 nan 0.000 0.561 74 G N -0.571 108.199 108.800 -0.050 0.000 2.703 74 G HA2 0.523 4.482 3.960 -0.000 0.000 0.294 74 G HA3 0.523 4.482 3.960 -0.000 0.000 0.294 74 G C -1.604 173.309 174.900 0.021 0.000 1.451 74 G CA -0.577 44.514 45.100 -0.016 0.000 0.869 74 G HN 0.099 nan 8.290 nan 0.000 0.516 75 Q N -0.032 119.774 119.800 0.009 0.000 2.306 75 Q HA 0.695 5.035 4.340 -0.000 0.000 0.265 75 Q C -0.337 175.603 176.000 -0.100 0.000 1.022 75 Q CA -0.889 54.900 55.803 -0.023 0.000 0.853 75 Q CB 2.038 30.754 28.738 -0.037 0.000 1.327 75 Q HN 0.848 nan 8.270 nan 0.000 0.449 76 A N 2.591 125.275 122.820 -0.227 0.000 2.260 76 A HA 0.497 4.817 4.320 -0.000 0.000 0.308 76 A C -0.817 176.544 177.584 -0.372 0.000 1.254 76 A CA -0.522 51.139 52.037 -0.626 0.000 0.874 76 A CB 0.635 19.254 19.000 -0.634 0.000 1.153 76 A HN 0.512 nan 8.150 nan 0.000 0.527 77 V N 2.431 122.116 119.914 -0.382 0.000 2.407 77 V HA 0.675 4.795 4.120 -0.000 0.000 0.291 77 V C -2.997 172.967 176.094 -0.218 0.000 1.018 77 V CA -2.403 59.773 62.300 -0.206 0.000 0.842 77 V CB 1.773 33.510 31.823 -0.142 0.000 0.996 77 V HN 0.620 nan 8.190 nan 0.000 0.426 78 P HA 0.417 nan 4.420 nan 0.000 0.277 78 P C 0.167 177.382 177.300 -0.141 0.000 1.354 78 P CA 0.209 63.223 63.100 -0.144 0.000 0.891 78 P CB 0.818 32.472 31.700 -0.076 0.000 1.058 79 A N 4.004 126.688 122.820 -0.226 0.000 2.429 79 A HA 0.137 4.457 4.320 -0.000 0.000 0.242 79 A C 0.895 178.414 177.584 -0.108 0.000 1.088 79 A CA 0.203 52.089 52.037 -0.253 0.000 0.784 79 A CB -0.918 17.790 19.000 -0.487 0.000 1.038 79 A HN 0.718 nan 8.150 nan 0.000 0.501 80 N N -1.018 117.632 118.700 -0.083 0.000 2.828 80 N HA -0.191 4.548 4.740 -0.000 0.000 0.248 80 N C 0.778 176.178 175.510 -0.184 0.000 1.044 80 N CA 1.245 54.233 53.050 -0.103 0.000 0.851 80 N CB -1.778 36.683 38.487 -0.044 0.000 1.136 80 N HN 1.979 nan 8.380 nan 0.000 0.572 81 G N 0.036 108.769 108.800 -0.112 0.000 2.473 81 G HA2 -0.293 3.667 3.960 -0.000 0.000 0.307 81 G HA3 -0.293 3.667 3.960 -0.000 0.000 0.307 81 G C 0.063 174.923 174.900 -0.066 0.000 0.937 81 G CA 1.596 46.651 45.100 -0.074 0.000 0.947 81 G HN 0.783 nan 8.290 nan 0.000 0.513 82 T N -2.393 112.111 114.554 -0.083 0.000 2.889 82 T HA 0.508 4.858 4.350 -0.000 0.000 0.315 82 T C -0.337 174.419 174.700 0.094 0.000 1.291 82 T CA -0.608 61.470 62.100 -0.036 0.000 1.028 82 T CB 1.047 69.758 68.868 -0.262 0.000 1.235 82 T HN 0.148 nan 8.240 nan 0.000 0.491 83 Y N 1.420 121.713 120.300 -0.011 0.000 2.658 83 Y HA 0.414 4.963 4.550 -0.000 0.000 0.276 83 Y C 1.046 176.920 175.900 -0.043 0.000 1.167 83 Y CA -0.526 57.601 58.100 0.045 0.000 1.230 83 Y CB 0.371 38.864 38.460 0.056 0.000 1.144 83 Y HN 0.536 nan 8.280 nan 0.000 0.529 84 E N 0.413 120.683 120.200 0.117 0.000 2.349 84 E HA 0.203 4.552 4.350 -0.000 0.000 0.262 84 E C -0.435 176.255 176.600 0.150 0.000 1.088 84 E CA -0.905 55.543 56.400 0.080 0.000 0.899 84 E CB 0.786 30.532 29.700 0.076 0.000 1.044 84 E HN 0.170 nan 8.360 nan 0.000 0.420 85 F N -0.157 119.806 119.950 0.021 0.000 2.471 85 F HA 0.459 4.985 4.527 -0.000 0.000 0.353 85 F C 1.148 176.862 175.800 -0.143 0.000 1.113 85 F CA 0.029 57.980 58.000 -0.080 0.000 1.262 85 F CB 0.442 39.374 39.000 -0.113 0.000 1.146 85 F HN 0.562 nan 8.300 nan 0.000 0.578 86 G N 1.473 110.287 108.800 0.023 0.000 2.201 86 G HA2 -0.205 3.755 3.960 -0.000 0.000 0.212 86 G HA3 -0.205 3.755 3.960 -0.000 0.000 0.212 86 G C -0.532 173.937 174.900 -0.717 0.000 0.994 86 G CA -0.066 44.831 45.100 -0.339 0.000 0.644 86 G HN 0.834 nan 8.290 nan 0.000 0.508 87 Y N 0.497 120.861 120.300 0.107 0.000 2.686 87 Y HA 0.770 5.320 4.550 -0.000 0.000 0.330 87 Y C 0.403 176.375 175.900 0.121 0.000 1.082 87 Y CA -0.599 57.556 58.100 0.093 0.000 1.158 87 Y CB 1.087 39.571 38.460 0.040 0.000 1.333 87 Y HN 0.371 nan 8.280 nan 0.000 0.519 88 Q N 0.474 120.428 119.800 0.257 0.000 2.495 88 Q HA 0.693 5.033 4.340 -0.000 0.000 0.287 88 Q C -1.709 174.376 176.000 0.143 0.000 1.078 88 Q CA -1.264 54.624 55.803 0.141 0.000 0.793 88 Q CB 2.985 31.590 28.738 -0.221 0.000 1.459 88 Q HN 0.694 nan 8.270 nan 0.000 0.422 89 M N 1.326 120.924 119.600 -0.004 0.000 2.472 89 M HA 0.423 4.903 4.480 -0.000 0.000 0.331 89 M C -1.637 174.613 176.300 -0.084 0.000 1.170 89 M CA -0.117 55.038 55.300 -0.242 0.000 1.009 89 M CB 1.584 33.705 32.600 -0.799 0.000 1.672 89 M HN 0.717 nan 8.290 nan 0.000 0.453 90 H N 3.191 122.014 119.070 -0.411 0.000 2.690 90 H HA 0.590 5.146 4.556 -0.000 0.000 0.368 90 H C -1.642 173.455 175.328 -0.384 0.000 1.150 90 H CA -0.642 55.275 56.048 -0.217 0.000 1.174 90 H CB 1.561 31.247 29.762 -0.127 0.000 1.684 90 H HN 0.562 nan 8.280 nan 0.000 0.538 91 F N 2.594 122.528 119.950 -0.026 0.000 2.565 91 F HA 0.483 5.010 4.527 -0.000 0.000 0.313 91 F C 0.018 175.811 175.800 -0.013 0.000 1.091 91 F CA -0.887 57.088 58.000 -0.041 0.000 0.915 91 F CB 1.710 40.663 39.000 -0.079 0.000 1.208 91 F HN 0.331 nan 8.300 nan 0.000 0.453 92 I N -1.080 119.594 120.570 0.173 0.000 2.894 92 I HA 0.690 4.860 4.170 -0.000 0.000 0.302 92 I C -1.405 174.763 176.117 0.085 0.000 1.188 92 I CA -0.798 60.568 61.300 0.109 0.000 1.014 92 I CB 1.902 39.944 38.000 0.070 0.000 1.242 92 I HN 0.433 nan 8.210 nan 0.000 0.430 93 c N 3.139 121.782 118.600 0.071 0.000 2.350 93 c HA 0.433 5.003 4.570 -0.000 0.000 0.348 93 c C 0.792 174.854 174.090 -0.047 0.000 1.260 93 c CA -0.235 56.113 56.329 0.032 0.000 1.966 93 c CB 0.481 43.055 42.510 0.107 0.000 2.380 93 c HN 0.799 nan 8.230 nan 0.000 0.535 94 N N 1.210 119.812 118.700 -0.163 0.000 2.263 94 N HA 0.013 4.753 4.740 -0.000 0.000 0.239 94 N C 0.127 175.507 175.510 -0.217 0.000 1.317 94 N CA 0.117 53.049 53.050 -0.196 0.000 0.909 94 N CB 0.251 38.592 38.487 -0.244 0.000 1.171 94 N HN 0.750 nan 8.380 nan 0.000 0.492 95 E N -0.485 119.624 120.200 -0.152 0.000 2.900 95 E HA 0.090 4.440 4.350 -0.000 0.000 0.259 95 E C 0.880 177.470 176.600 -0.017 0.000 0.918 95 E CA 1.721 58.078 56.400 -0.072 0.000 0.960 95 E CB -0.621 29.046 29.700 -0.055 0.000 0.908 95 E HN 0.689 nan 8.360 nan 0.000 0.511 96 G N 2.789 111.649 108.800 0.101 0.000 2.225 96 G HA2 -0.271 3.689 3.960 -0.000 0.000 0.254 96 G HA3 -0.271 3.689 3.960 -0.000 0.000 0.254 96 G C -0.343 174.781 174.900 0.373 0.000 0.988 96 G CA 0.398 45.635 45.100 0.229 0.000 0.625 96 G HN 0.396 nan 8.290 nan 0.000 0.527 97 Y N -0.081 120.160 120.300 -0.098 0.000 2.567 97 Y HA 0.774 5.324 4.550 -0.000 0.000 0.333 97 Y C 0.297 176.147 175.900 -0.084 0.000 1.106 97 Y CA -2.258 55.738 58.100 -0.174 0.000 1.157 97 Y CB 0.837 39.219 38.460 -0.131 0.000 1.277 97 Y HN 0.419 nan 8.280 nan 0.000 0.490 98 Y N -1.123 119.269 120.300 0.152 0.000 2.576 98 Y HA 0.786 5.336 4.550 -0.000 0.000 0.346 98 Y C -1.600 174.335 175.900 0.058 0.000 1.018 98 Y CA -2.703 55.443 58.100 0.076 0.000 1.050 98 Y CB 0.184 38.664 38.460 0.033 0.000 1.280 98 Y HN 0.458 nan 8.280 nan 0.000 0.474 99 L N 3.002 124.424 121.223 0.332 0.000 2.421 99 L HA 0.543 4.883 4.340 -0.000 0.000 0.263 99 L C -0.578 176.361 176.870 0.116 0.000 1.122 99 L CA -0.353 54.597 54.840 0.183 0.000 0.804 99 L CB 0.840 42.943 42.059 0.073 0.000 1.150 99 L HN 0.581 nan 8.230 nan 0.000 0.457 100 I N 2.343 122.942 120.570 0.048 0.000 2.563 100 I HA 0.607 4.777 4.170 -0.000 0.000 0.281 100 I C 0.148 176.224 176.117 -0.068 0.000 1.110 100 I CA -0.109 61.187 61.300 -0.007 0.000 1.073 100 I CB 0.419 38.439 38.000 0.034 0.000 1.215 100 I HN 0.740 nan 8.210 nan 0.000 0.460 101 G N 6.054 114.796 108.800 -0.096 0.000 2.288 101 G HA2 0.045 4.005 3.960 -0.000 0.000 0.227 101 G HA3 0.045 4.005 3.960 -0.000 0.000 0.227 101 G C -1.385 173.427 174.900 -0.147 0.000 1.339 101 G CA -0.719 44.293 45.100 -0.146 0.000 1.057 101 G HN 0.409 nan 8.290 nan 0.000 0.470 102 E N -0.158 119.920 120.200 -0.203 0.000 2.202 102 E HA 0.428 4.777 4.350 -0.000 0.000 0.272 102 E C 0.661 177.170 176.600 -0.151 0.000 0.951 102 E CA -0.665 55.652 56.400 -0.139 0.000 0.813 102 E CB 2.393 32.042 29.700 -0.084 0.000 1.151 102 E HN 0.478 nan 8.360 nan 0.000 0.398 103 E N 1.997 122.152 120.200 -0.075 0.000 2.051 103 E HA -0.074 4.276 4.350 -0.000 0.000 0.192 103 E C 0.047 176.608 176.600 -0.065 0.000 0.991 103 E CA 1.405 57.775 56.400 -0.050 0.000 0.799 103 E CB 0.218 29.888 29.700 -0.051 0.000 0.748 103 E HN 0.415 nan 8.360 nan 0.000 0.449 104 I N 0.505 121.005 120.570 -0.117 0.000 2.608 104 I HA 0.311 4.481 4.170 -0.000 0.000 0.295 104 I C -0.821 175.214 176.117 -0.137 0.000 1.049 104 I CA -0.797 60.356 61.300 -0.245 0.000 1.063 104 I CB 2.049 39.818 38.000 -0.384 0.000 1.248 104 I HN -0.061 nan 8.210 nan 0.000 0.424 105 L N 5.233 126.334 121.223 -0.203 0.000 2.381 105 L HA 0.539 4.879 4.340 -0.000 0.000 0.268 105 L C -1.388 175.436 176.870 -0.076 0.000 0.997 105 L CA -0.762 54.049 54.840 -0.049 0.000 0.818 105 L CB 2.133 44.136 42.059 -0.094 0.000 1.310 105 L HN 0.406 nan 8.230 nan 0.000 0.416 106 Y N 0.634 121.164 120.300 0.383 0.000 2.457 106 Y HA 0.375 4.925 4.550 -0.000 0.000 0.333 106 Y C 0.098 176.238 175.900 0.400 0.000 1.119 106 Y CA -0.895 57.439 58.100 0.389 0.000 1.143 106 Y CB 1.609 40.180 38.460 0.186 0.000 1.230 106 Y HN 0.404 nan 8.280 nan 0.000 0.469 107 c N 2.974 121.711 118.600 0.229 0.000 2.251 107 c HA 0.521 5.091 4.570 -0.000 0.000 0.323 107 c C -0.511 173.594 174.090 0.025 0.000 1.241 107 c CA -0.505 55.708 56.329 -0.193 0.000 1.601 107 c CB -1.541 40.652 42.510 -0.528 0.000 2.251 107 c HN 0.857 nan 8.230 nan 0.000 0.488 108 E N 3.722 123.915 120.200 -0.013 0.000 2.175 108 E HA 0.388 4.738 4.350 -0.000 0.000 0.278 108 E C -0.694 175.783 176.600 -0.206 0.000 0.969 108 E CA -0.507 55.861 56.400 -0.054 0.000 0.796 108 E CB 1.465 31.146 29.700 -0.031 0.000 1.104 108 E HN 0.639 nan 8.360 nan 0.000 0.395 109 L N 3.413 124.358 121.223 -0.464 0.000 2.325 109 L HA 0.240 4.580 4.340 -0.000 0.000 0.284 109 L C -0.973 175.642 176.870 -0.426 0.000 1.089 109 L CA 0.323 54.666 54.840 -0.828 0.000 0.836 109 L CB -0.126 40.859 42.059 -1.791 0.000 1.184 109 L HN 0.407 nan 8.230 nan 0.000 0.444 110 K N 5.004 125.234 120.400 -0.284 0.000 2.723 110 K HA 0.573 4.893 4.320 -0.000 0.000 0.229 110 K C 0.346 176.869 176.600 -0.128 0.000 1.022 110 K CA -0.050 56.134 56.287 -0.172 0.000 1.045 110 K CB 1.103 33.533 32.500 -0.116 0.000 1.227 110 K HN 0.938 nan 8.250 nan 0.000 0.516 111 G N 1.546 110.274 108.800 -0.119 0.000 2.543 111 G HA2 -0.376 3.584 3.960 -0.000 0.000 0.286 111 G HA3 -0.376 3.584 3.960 -0.000 0.000 0.286 111 G C 0.685 175.549 174.900 -0.060 0.000 1.153 111 G CA 0.562 45.618 45.100 -0.073 0.000 0.968 111 G HN 0.516 nan 8.290 nan 0.000 0.544 112 S N -0.314 115.366 115.700 -0.033 0.000 2.605 112 S HA 0.569 5.039 4.470 -0.000 0.000 0.217 112 S C 0.363 174.949 174.600 -0.024 0.000 0.958 112 S CA 1.036 59.231 58.200 -0.009 0.000 0.919 112 S CB -0.137 63.068 63.200 0.008 0.000 0.780 112 S HN 1.532 nan 8.310 nan 0.000 0.507 113 V N 0.763 120.647 119.914 -0.051 0.000 3.049 113 V HA 0.815 4.935 4.120 -0.000 0.000 0.309 113 V C -1.111 174.928 176.094 -0.093 0.000 1.148 113 V CA -0.539 61.727 62.300 -0.056 0.000 0.990 113 V CB 2.057 33.858 31.823 -0.038 0.000 1.039 113 V HN 0.360 nan 8.190 nan 0.000 0.430 114 A N 5.629 128.395 122.820 -0.090 0.000 2.304 114 A HA 0.915 5.235 4.320 -0.000 0.000 0.314 114 A C -1.071 176.423 177.584 -0.149 0.000 1.187 114 A CA -0.379 51.584 52.037 -0.124 0.000 0.810 114 A CB 0.662 19.628 19.000 -0.057 0.000 1.183 114 A HN 0.675 nan 8.150 nan 0.000 0.487 115 I N 0.457 120.950 120.570 -0.128 0.000 2.689 115 I HA 0.330 4.499 4.170 -0.000 0.000 0.299 115 I C -0.635 175.468 176.117 -0.022 0.000 1.059 115 I CA -0.542 60.713 61.300 -0.076 0.000 1.055 115 I CB 1.775 39.788 38.000 0.022 0.000 1.243 115 I HN 0.778 nan 8.210 nan 0.000 0.425 116 W N 3.525 124.871 121.300 0.077 0.000 2.308 116 W HA 0.059 4.719 4.660 -0.000 0.000 0.324 116 W C 1.722 178.290 176.519 0.082 0.000 1.387 116 W CA -0.212 57.184 57.345 0.085 0.000 1.250 116 W CB 0.912 30.421 29.460 0.081 0.000 1.257 116 W HN 0.704 nan 8.180 nan 0.000 0.554 117 S N 2.574 118.554 115.700 0.466 0.000 2.571 117 S HA 0.123 4.593 4.470 -0.000 0.000 0.245 117 S C 0.688 175.409 174.600 0.203 0.000 0.976 117 S CA 0.658 59.034 58.200 0.294 0.000 0.954 117 S CB -0.279 63.133 63.200 0.352 0.000 0.756 117 S HN 0.667 nan 8.310 nan 0.000 0.535 118 G N 0.335 109.250 108.800 0.191 0.000 2.510 118 G HA2 0.468 4.428 3.960 -0.000 0.000 0.277 118 G HA3 0.468 4.428 3.960 -0.000 0.000 0.277 118 G C -1.968 172.956 174.900 0.040 0.000 1.223 118 G CA -0.730 44.421 45.100 0.084 0.000 0.887 118 G HN 0.482 nan 8.290 nan 0.000 0.485 119 K N 0.778 121.154 120.400 -0.040 0.000 2.207 119 K HA 0.638 4.958 4.320 -0.000 0.000 0.255 119 K C -2.715 173.754 176.600 -0.218 0.000 0.941 119 K CA -1.679 54.558 56.287 -0.083 0.000 0.825 119 K CB 2.742 35.205 32.500 -0.063 0.000 1.119 119 K HN 0.316 nan 8.250 nan 0.000 0.430 120 P HA 0.042 nan 4.420 nan 0.000 0.264 120 P C -2.213 174.739 177.300 -0.579 0.000 1.193 120 P CA -0.633 62.132 63.100 -0.557 0.000 0.763 120 P CB 0.064 31.652 31.700 -0.187 0.000 0.810 121 P HA 0.177 nan 4.420 nan 0.000 0.293 121 P C 0.176 177.322 177.300 -0.257 0.000 1.285 121 P CA 0.241 63.066 63.100 -0.458 0.000 0.775 121 P CB 0.549 31.978 31.700 -0.452 0.000 1.351 122 I N -2.259 118.235 120.570 -0.127 0.000 2.913 122 I HA 0.278 4.447 4.170 -0.000 0.000 0.302 122 I C -0.694 175.447 176.117 0.039 0.000 1.246 122 I CA -0.759 60.523 61.300 -0.030 0.000 1.010 122 I CB 2.321 40.311 38.000 -0.017 0.000 1.259 122 I HN 0.194 nan 8.210 nan 0.000 0.434 123 c N 2.738 121.396 118.600 0.098 0.000 2.417 123 c HA 0.656 5.226 4.570 -0.000 0.000 0.324 123 c C -0.136 174.028 174.090 0.123 0.000 1.240 123 c CA -0.341 56.097 56.329 0.182 0.000 1.632 123 c CB 1.302 43.980 42.510 0.280 0.000 2.241 123 c HN 0.713 nan 8.230 nan 0.000 0.499 124 E N 0.885 121.030 120.200 -0.092 0.000 2.408 124 E HA 0.307 4.656 4.350 -0.000 0.000 0.275 124 E C -1.039 174.992 176.600 -0.949 0.000 0.935 124 E CA -0.732 55.385 56.400 -0.472 0.000 0.775 124 E CB 1.708 31.262 29.700 -0.243 0.000 1.277 124 E HN 0.576 nan 8.360 nan 0.000 0.455 125 K N 0.544 120.346 120.400 -0.997 0.000 2.336 125 K HA 0.344 4.664 4.320 -0.000 0.000 0.262 125 K C -0.412 175.831 176.600 -0.594 0.000 0.992 125 K CA -0.077 55.720 56.287 -0.816 0.000 0.927 125 K CB 0.956 33.110 32.500 -0.576 0.000 0.956 125 K HN 0.132 nan 8.250 nan 0.000 0.495 126 V N 0.000 119.697 119.914 -0.362 0.000 2.409 126 V HA 0.000 4.120 4.120 -0.000 0.000 0.244 126 V CA 0.000 62.208 62.300 -0.154 0.000 1.235 126 V CB 0.000 31.810 31.823 -0.021 0.000 1.184 126 V HN 0.000 nan 8.190 nan 0.000 0.556