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 3i9b_1_L DATA FIRST_RESID 1 DATA SEQUENCE MEQYYGTGRR KEAVARVFLR PGNGKVTVNG QDFNEYFQGL VRAVAALEPL DATA SEQUENCE RAVDALGHFD AYITVRGGGK SGQIDAIKLG IARALVQYNP DYRAKLKPLG DATA SEQUENCE FLTRDARVVE RKKYGKHKAR RAPQYSKR VARS RESID RESNAME ATOMNAME SS_SHIFT SHIFT RC_SHIFT HM_SHIFT EF_SHIFT SIGMA FORMAT %4d %4s %4s %9.3f %9.3f %9.3f %9.3f %9.3f %9.3f 1 M HA 0.000 nan 4.480 nan 0.000 0.227 1 M C 0.000 176.236 176.300 -0.107 0.000 1.140 1 M CA 0.000 55.242 55.300 -0.096 0.000 0.988 1 M CB 0.000 32.548 32.600 -0.086 0.000 1.302 2 E N 1.156 121.282 120.200 -0.124 0.000 2.504 2 E HA 0.637 4.987 4.350 0.000 0.000 0.235 2 E C -1.193 175.292 176.600 -0.192 0.000 0.827 2 E CA -0.151 56.135 56.400 -0.190 0.000 0.903 2 E CB 1.348 30.887 29.700 -0.268 0.000 1.622 2 E HN 0.405 nan 8.360 nan 0.000 0.392 3 Q N -0.505 119.052 119.800 -0.405 0.000 2.534 3 Q HA 0.483 4.823 4.340 0.000 0.000 0.290 3 Q C -1.548 174.043 176.000 -0.683 0.000 0.991 3 Q CA -0.802 54.694 55.803 -0.511 0.000 0.783 3 Q CB 1.803 30.279 28.738 -0.437 0.000 1.470 3 Q HN 0.643 nan 8.270 nan 0.000 0.406 4 Y N 1.214 121.220 120.300 -0.490 0.000 2.733 4 Y HA 0.054 4.604 4.550 0.000 0.000 0.269 4 Y C -0.799 175.041 175.900 -0.100 0.000 1.038 4 Y CA -1.000 56.968 58.100 -0.221 0.000 1.358 4 Y CB 0.357 38.751 38.460 -0.110 0.000 1.145 4 Y HN 0.847 nan 8.280 nan 0.000 0.513 5 Y N 0.530 120.757 120.300 -0.122 0.000 2.687 5 Y HA -0.342 4.208 4.550 0.000 0.000 0.463 5 Y C 1.459 177.384 175.900 0.043 0.000 1.067 5 Y CA 2.130 60.199 58.100 -0.052 0.000 2.827 5 Y CB -1.378 37.099 38.460 0.028 0.000 1.087 5 Y HN 0.740 nan 8.280 nan 0.000 0.622 6 G N -0.614 108.368 108.800 0.304 0.000 3.110 6 G HA2 0.128 4.088 3.960 0.000 0.000 0.506 6 G HA3 0.128 4.088 3.960 0.000 0.000 0.506 6 G C -0.514 174.505 174.900 0.199 0.000 1.077 6 G CA 0.007 45.262 45.100 0.257 0.000 0.960 6 G HN 0.926 nan 8.290 nan 0.000 0.434 7 T N 1.564 116.221 114.554 0.171 0.000 3.133 7 T HA 0.605 4.955 4.350 0.000 0.000 0.368 7 T C 0.536 175.303 174.700 0.110 0.000 1.190 7 T CA 0.156 62.333 62.100 0.127 0.000 1.282 7 T CB 1.324 70.269 68.868 0.128 0.000 1.042 7 T HN 1.494 nan 8.240 nan 0.000 0.536 8 G N 2.376 111.237 108.800 0.101 0.000 2.671 8 G HA2 0.594 4.555 3.960 0.000 0.000 0.318 8 G HA3 0.594 4.555 3.960 0.000 0.000 0.318 8 G C -0.414 174.528 174.900 0.071 0.000 1.250 8 G CA -0.632 44.521 45.100 0.088 0.000 1.028 8 G HN 0.419 nan 8.290 nan 0.000 0.501 9 R N 1.650 122.186 120.500 0.059 0.000 2.589 9 R HA 0.761 5.101 4.340 0.000 0.000 0.293 9 R C -0.380 175.941 176.300 0.036 0.000 0.963 9 R CA -0.784 55.343 56.100 0.046 0.000 0.905 9 R CB 1.952 32.276 30.300 0.040 0.000 1.144 9 R HN 0.420 nan 8.270 nan 0.000 0.459 10 R N 1.748 122.265 120.500 0.029 0.000 2.764 10 R HA 0.030 4.370 4.340 0.000 0.000 0.250 10 R C -1.210 175.097 176.300 0.012 0.000 1.122 10 R CA -0.778 55.333 56.100 0.018 0.000 1.022 10 R CB 1.485 31.794 30.300 0.015 0.000 1.266 10 R HN 0.724 nan 8.270 nan 0.000 0.454 11 K N 2.514 122.917 120.400 0.006 0.000 3.264 11 K HA -0.279 4.041 4.320 0.000 0.000 0.267 11 K C -0.340 176.265 176.600 0.007 0.000 0.886 11 K CA 1.638 57.927 56.287 0.003 0.000 0.665 11 K CB -0.433 32.065 32.500 -0.004 0.000 1.447 11 K HN 0.680 nan 8.250 nan 0.000 0.464 12 E N -3.115 117.092 120.200 0.012 0.000 2.468 12 E HA -0.199 4.151 4.350 0.000 0.000 0.264 12 E C -1.257 175.357 176.600 0.023 0.000 1.069 12 E CA 1.156 57.566 56.400 0.016 0.000 0.768 12 E CB -1.576 28.132 29.700 0.012 0.000 1.332 12 E HN 0.588 nan 8.360 nan 0.000 0.398 13 A N 0.290 123.127 122.820 0.028 0.000 2.311 13 A HA 0.632 4.952 4.320 0.000 0.000 0.306 13 A C -0.212 177.400 177.584 0.047 0.000 1.189 13 A CA -0.401 51.660 52.037 0.040 0.000 0.791 13 A CB 1.546 20.569 19.000 0.039 0.000 1.172 13 A HN 0.029 nan 8.150 nan 0.000 0.481 14 V N 2.157 122.101 119.914 0.050 0.000 2.357 14 V HA 0.777 4.897 4.120 0.000 0.000 0.284 14 V C 0.237 176.364 176.094 0.056 0.000 1.018 14 V CA 0.370 62.699 62.300 0.049 0.000 0.841 14 V CB 1.080 32.925 31.823 0.037 0.000 0.991 14 V HN 1.372 nan 8.190 nan 0.000 0.437 15 A N 5.773 128.632 122.820 0.065 0.000 2.566 15 A HA 0.860 5.180 4.320 0.000 0.000 0.297 15 A C -0.912 176.724 177.584 0.086 0.000 1.059 15 A CA -0.869 51.208 52.037 0.067 0.000 0.691 15 A CB 1.668 20.723 19.000 0.093 0.000 1.282 15 A HN 0.738 nan 8.150 nan 0.000 0.401 16 R N 0.958 121.508 120.500 0.084 0.000 2.393 16 R HA 0.595 4.935 4.340 0.000 0.000 0.315 16 R C -0.952 175.489 176.300 0.235 0.000 0.952 16 R CA -0.570 55.636 56.100 0.177 0.000 0.842 16 R CB 2.126 32.564 30.300 0.231 0.000 1.163 16 R HN 0.466 nan 8.270 nan 0.000 0.450 17 V N 4.357 124.455 119.914 0.306 0.000 2.644 17 V HA 0.345 4.465 4.120 0.000 0.000 0.295 17 V C -0.101 176.379 176.094 0.643 0.000 1.053 17 V CA 0.089 62.594 62.300 0.343 0.000 0.987 17 V CB 0.918 32.865 31.823 0.206 0.000 1.006 17 V HN 0.628 nan 8.190 nan 0.000 0.472 18 F N 2.309 122.384 119.950 0.208 0.000 2.056 18 F HA 0.740 5.267 4.527 0.000 0.000 0.210 18 F C 0.060 176.021 175.800 0.269 0.000 1.238 18 F CA -0.569 57.588 58.000 0.261 0.000 1.288 18 F CB -0.211 38.992 39.000 0.338 0.000 1.811 18 F HN 0.262 nan 8.300 nan 0.000 0.251 19 L N 0.456 121.966 121.223 0.479 0.000 0.652 19 L HA -0.064 4.276 4.340 0.000 0.000 0.356 19 L C -1.125 175.901 176.870 0.260 0.000 1.008 19 L CA -0.458 54.616 54.840 0.390 0.000 1.221 19 L CB -0.286 42.044 42.059 0.451 0.000 0.126 19 L HN 0.422 nan 8.230 nan 0.000 0.111 20 R N 1.519 122.151 120.500 0.221 0.000 2.607 20 R HA 0.314 4.654 4.340 0.000 0.000 0.278 20 R C -2.437 173.886 176.300 0.039 0.000 1.637 20 R CA -1.696 54.436 56.100 0.054 0.000 1.325 20 R CB 1.071 31.373 30.300 0.004 0.000 1.211 20 R HN 0.212 nan 8.270 nan 0.000 0.565 21 P HA -0.210 nan 4.420 nan 0.000 0.102 21 P C -0.054 177.116 177.300 -0.218 0.000 0.996 21 P CA 1.096 64.041 63.100 -0.259 0.000 0.946 21 P CB -0.321 31.221 31.700 -0.263 0.000 1.728 22 G N -0.292 108.442 108.800 -0.109 0.000 2.470 22 G HA2 0.175 4.135 3.960 0.000 0.000 0.320 22 G HA3 0.175 4.135 3.960 0.000 0.000 0.320 22 G C 0.767 175.644 174.900 -0.039 0.000 1.245 22 G CA -0.600 44.453 45.100 -0.079 0.000 0.935 22 G HN -0.096 nan 8.290 nan 0.000 0.476 23 N N 1.007 119.683 118.700 -0.039 0.000 2.313 23 N HA -0.163 4.577 4.740 0.000 0.000 0.196 23 N C 1.803 177.340 175.510 0.044 0.000 0.995 23 N CA 1.406 54.463 53.050 0.013 0.000 0.899 23 N CB 0.061 38.555 38.487 0.011 0.000 0.977 23 N HN 0.654 nan 8.380 nan 0.000 0.451 24 G N 1.968 110.790 108.800 0.037 0.000 2.577 24 G HA2 -0.103 3.857 3.960 0.000 0.000 0.290 24 G HA3 -0.103 3.857 3.960 0.000 0.000 0.290 24 G C 0.067 175.018 174.900 0.086 0.000 0.703 24 G CA -0.419 44.714 45.100 0.055 0.000 2.032 24 G HN 0.222 nan 8.290 nan 0.000 0.508 25 K N 1.305 121.758 120.400 0.089 0.000 2.436 25 K HA 0.210 4.530 4.320 0.000 0.000 0.282 25 K C 0.157 176.817 176.600 0.101 0.000 1.044 25 K CA -0.183 56.166 56.287 0.104 0.000 1.028 25 K CB 0.907 33.459 32.500 0.086 0.000 0.919 25 K HN 0.460 nan 8.250 nan 0.000 0.474 26 V N -1.046 118.937 119.914 0.115 0.000 3.119 26 V HA 0.490 4.610 4.120 0.000 0.000 0.311 26 V C 0.782 176.957 176.094 0.135 0.000 1.259 26 V CA -0.299 62.073 62.300 0.120 0.000 1.067 26 V CB 1.324 33.222 31.823 0.125 0.000 1.123 26 V HN 0.916 nan 8.190 nan 0.000 0.463 27 T N -0.872 113.767 114.554 0.142 0.000 2.923 27 T HA 0.647 4.997 4.350 0.000 0.000 0.180 27 T C 0.527 175.289 174.700 0.103 0.000 0.706 27 T CA 1.161 63.355 62.100 0.157 0.000 2.161 27 T CB 0.913 69.850 68.868 0.115 0.000 2.518 27 T HN 2.301 nan 8.240 nan 0.000 0.399 28 V N -0.304 119.629 119.914 0.031 0.000 2.529 28 V HA 0.097 4.217 4.120 0.000 0.000 0.327 28 V C 0.324 176.303 176.094 -0.191 0.000 1.970 28 V CA 0.919 63.165 62.300 -0.090 0.000 0.857 28 V CB -0.827 30.832 31.823 -0.273 0.000 1.122 28 V HN 1.386 nan 8.190 nan 0.000 0.265 29 N N -0.345 118.152 118.700 -0.338 0.000 1.117 29 N HA -0.207 4.533 4.740 0.000 0.000 0.114 29 N C 0.881 176.215 175.510 -0.294 0.000 0.673 29 N CA 3.603 56.444 53.050 -0.348 0.000 0.828 29 N CB -1.502 36.727 38.487 -0.430 0.000 1.151 29 N HN 1.986 nan 8.380 nan 0.000 0.657 30 G N -1.488 107.065 108.800 -0.413 0.000 2.866 30 G HA2 -0.123 3.837 3.960 0.000 0.000 0.207 30 G HA3 -0.123 3.837 3.960 0.000 0.000 0.207 30 G C 0.362 175.134 174.900 -0.214 0.000 1.402 30 G CA 1.231 46.141 45.100 -0.316 0.000 0.830 30 G HN 0.620 nan 8.290 nan 0.000 0.644 31 Q N 0.106 119.776 119.800 -0.216 0.000 2.364 31 Q HA 0.235 4.575 4.340 0.000 0.000 0.204 31 Q C -0.273 175.690 176.000 -0.062 0.000 1.002 31 Q CA -0.657 55.087 55.803 -0.099 0.000 1.012 31 Q CB 0.312 29.017 28.738 -0.055 0.000 1.188 31 Q HN 0.404 nan 8.270 nan 0.000 0.522 32 D N 0.884 121.284 120.400 -0.000 0.000 2.443 32 D HA -0.114 4.526 4.640 0.000 0.000 0.234 32 D C 0.953 177.297 176.300 0.074 0.000 1.172 32 D CA 0.338 54.374 54.000 0.059 0.000 0.878 32 D CB 0.382 41.228 40.800 0.077 0.000 1.204 32 D HN 0.433 nan 8.370 nan 0.000 0.453 33 F N 2.209 122.175 119.950 0.027 0.000 2.287 33 F HA -0.241 4.286 4.527 0.000 0.000 0.301 33 F C 1.118 176.979 175.800 0.101 0.000 1.069 33 F CA 1.287 59.326 58.000 0.064 0.000 1.372 33 F CB -0.062 39.013 39.000 0.125 0.000 1.056 33 F HN 0.334 nan 8.300 nan 0.000 0.523 34 N N -0.432 118.322 118.700 0.091 0.000 2.254 34 N HA -0.107 4.633 4.740 0.000 0.000 0.252 34 N C 1.203 176.702 175.510 -0.017 0.000 1.311 34 N CA 0.048 53.121 53.050 0.038 0.000 0.931 34 N CB -0.394 38.150 38.487 0.095 0.000 1.088 34 N HN -0.028 nan 8.380 nan 0.000 0.421 35 E N 0.470 120.679 120.200 0.015 0.000 3.019 35 E HA -0.385 3.965 4.350 0.000 0.000 0.199 35 E C 1.568 178.178 176.600 0.018 0.000 0.940 35 E CA 2.158 58.567 56.400 0.016 0.000 1.749 35 E CB -1.197 28.513 29.700 0.016 0.000 1.685 35 E HN 0.632 nan 8.360 nan 0.000 0.404 36 Y N -0.103 120.072 120.300 -0.208 0.000 2.365 36 Y HA -0.113 4.437 4.550 0.000 0.000 0.287 36 Y C 1.117 176.879 175.900 -0.230 0.000 1.162 36 Y CA 1.638 59.539 58.100 -0.332 0.000 1.260 36 Y CB -0.292 37.805 38.460 -0.606 0.000 0.976 36 Y HN 0.144 nan 8.280 nan 0.000 0.548 37 F N 1.990 121.774 119.950 -0.277 0.000 2.577 37 F HA 0.220 4.747 4.527 0.000 0.000 0.342 37 F C 0.055 175.701 175.800 -0.258 0.000 1.479 37 F CA -1.124 56.629 58.000 -0.411 0.000 1.110 37 F CB 0.105 38.712 39.000 -0.656 0.000 1.306 37 F HN -0.066 nan 8.300 nan 0.000 0.554 38 Q N -0.072 119.737 119.800 0.015 0.000 2.240 38 Q HA 0.621 4.961 4.340 0.000 0.000 0.260 38 Q C 0.892 176.882 176.000 -0.016 0.000 1.018 38 Q CA 0.029 55.830 55.803 -0.002 0.000 0.898 38 Q CB 1.508 30.251 28.738 0.008 0.000 1.301 38 Q HN 0.469 nan 8.270 nan 0.000 0.469 39 G N 0.210 109.001 108.800 -0.015 0.000 2.382 39 G HA2 -0.314 3.646 3.960 0.000 0.000 0.259 39 G HA3 -0.314 3.646 3.960 0.000 0.000 0.259 39 G C 0.016 174.892 174.900 -0.039 0.000 1.009 39 G CA 0.633 45.721 45.100 -0.021 0.000 0.625 39 G HN 0.588 nan 8.290 nan 0.000 0.541 40 L N 1.874 123.060 121.223 -0.061 0.000 2.278 40 L HA 0.421 4.761 4.340 0.000 0.000 0.287 40 L C 1.964 178.782 176.870 -0.087 0.000 1.072 40 L CA -0.618 54.161 54.840 -0.102 0.000 0.819 40 L CB 1.126 43.075 42.059 -0.184 0.000 1.176 40 L HN 0.037 nan 8.230 nan 0.000 0.435 41 V N 5.398 125.271 119.914 -0.069 0.000 2.222 41 V HA -0.298 3.822 4.120 0.000 0.000 0.240 41 V C 2.431 178.497 176.094 -0.048 0.000 1.040 41 V CA 2.283 64.556 62.300 -0.045 0.000 0.988 41 V CB -0.850 30.951 31.823 -0.036 0.000 0.633 41 V HN 1.004 nan 8.190 nan 0.000 0.452 42 R N 1.645 122.107 120.500 -0.064 0.000 2.154 42 R HA -0.238 4.102 4.340 0.000 0.000 0.248 42 R C 2.155 178.414 176.300 -0.068 0.000 1.155 42 R CA 1.857 57.921 56.100 -0.060 0.000 0.979 42 R CB -1.304 28.947 30.300 -0.080 0.000 0.869 42 R HN 0.432 nan 8.270 nan 0.000 0.452 43 A N 2.485 125.210 122.820 -0.159 0.000 1.883 43 A HA -0.284 4.036 4.320 0.000 0.000 0.226 43 A C 2.243 179.850 177.584 0.040 0.000 1.512 43 A CA 3.096 54.974 52.037 -0.263 0.000 0.738 43 A CB -1.479 17.299 19.000 -0.369 0.000 0.848 43 A HN 0.546 nan 8.150 nan 0.000 0.477 44 V N -3.085 116.924 119.914 0.159 0.000 3.311 44 V HA 0.360 4.480 4.120 0.000 0.000 0.280 44 V C 1.271 177.533 176.094 0.281 0.000 1.203 44 V CA 1.202 63.777 62.300 0.457 0.000 1.252 44 V CB -1.763 30.254 31.823 0.323 0.000 1.002 44 V HN 0.928 nan 8.190 nan 0.000 0.462 45 A N -0.273 122.678 122.820 0.219 0.000 2.431 45 A HA 0.760 5.080 4.320 0.000 0.000 0.239 45 A C 2.041 179.712 177.584 0.146 0.000 1.230 45 A CA 0.598 52.717 52.037 0.137 0.000 0.928 45 A CB 0.149 19.192 19.000 0.072 0.000 1.006 45 A HN 0.928 nan 8.150 nan 0.000 0.520 46 A N -0.604 122.333 122.820 0.194 0.000 2.206 46 A HA 0.310 4.630 4.320 0.000 0.000 0.211 46 A C 1.278 178.891 177.584 0.048 0.000 1.158 46 A CA 0.682 52.810 52.037 0.152 0.000 0.761 46 A CB -0.280 18.865 19.000 0.242 0.000 0.801 46 A HN 0.323 nan 8.150 nan 0.000 0.473 47 L N -0.873 120.332 121.223 -0.029 0.000 2.592 47 L HA 0.181 4.521 4.340 0.000 0.000 0.227 47 L C 1.817 178.678 176.870 -0.015 0.000 1.127 47 L CA 0.781 55.559 54.840 -0.104 0.000 0.884 47 L CB -0.374 41.564 42.059 -0.202 0.000 1.065 47 L HN 0.314 nan 8.230 nan 0.000 0.457 48 E N 0.995 121.247 120.200 0.087 0.000 2.085 48 E HA -0.163 4.187 4.350 0.000 0.000 0.194 48 E C -0.634 175.910 176.600 -0.094 0.000 0.994 48 E CA 1.540 58.016 56.400 0.126 0.000 0.801 48 E CB -0.788 29.164 29.700 0.420 0.000 0.743 48 E HN 0.296 nan 8.360 nan 0.000 0.453 49 P HA -0.132 nan 4.420 nan 0.000 0.222 49 P C 0.804 177.967 177.300 -0.228 0.000 1.147 49 P CA 1.028 63.892 63.100 -0.392 0.000 0.790 49 P CB 0.035 31.642 31.700 -0.155 0.000 0.780 50 L N -1.225 119.918 121.223 -0.133 0.000 2.591 50 L HA 0.151 4.491 4.340 0.000 0.000 0.228 50 L C 2.410 179.236 176.870 -0.073 0.000 1.133 50 L CA 0.351 55.138 54.840 -0.089 0.000 0.880 50 L CB -0.337 41.680 42.059 -0.069 0.000 1.033 50 L HN -0.086 nan 8.230 nan 0.000 0.450 51 R N -0.841 119.597 120.500 -0.103 0.000 2.369 51 R HA 0.221 4.561 4.340 0.000 0.000 0.210 51 R C 2.113 178.345 176.300 -0.113 0.000 0.881 51 R CA 0.607 56.660 56.100 -0.079 0.000 1.031 51 R CB 0.316 30.591 30.300 -0.042 0.000 1.184 51 R HN 0.176 nan 8.270 nan 0.000 0.581 52 A N 1.215 123.912 122.820 -0.204 0.000 2.067 52 A HA 0.047 4.367 4.320 0.000 0.000 0.217 52 A C 1.261 178.741 177.584 -0.172 0.000 1.156 52 A CA 0.613 52.505 52.037 -0.241 0.000 0.683 52 A CB -0.099 18.622 19.000 -0.465 0.000 0.808 52 A HN 0.117 nan 8.150 nan 0.000 0.455 53 V N -3.783 116.066 119.914 -0.108 0.000 3.420 53 V HA 0.476 4.596 4.120 0.000 0.000 0.295 53 V C -0.330 175.770 176.094 0.010 0.000 1.201 53 V CA -0.639 61.665 62.300 0.007 0.000 0.995 53 V CB 0.686 32.623 31.823 0.190 0.000 1.244 53 V HN 0.111 nan 8.190 nan 0.000 0.466 54 D N 1.045 121.492 120.400 0.077 0.000 2.722 54 D HA 0.468 5.108 4.640 0.000 0.000 0.239 54 D C 0.375 176.548 176.300 -0.211 0.000 1.249 54 D CA 0.367 54.344 54.000 -0.038 0.000 0.830 54 D CB 0.379 41.187 40.800 0.013 0.000 1.025 54 D HN 0.860 nan 8.370 nan 0.000 0.486 55 A N 1.499 124.277 122.820 -0.070 0.000 2.279 55 A HA 0.485 4.805 4.320 0.000 0.000 0.306 55 A C 0.542 178.087 177.584 -0.065 0.000 1.300 55 A CA -0.539 51.486 52.037 -0.020 0.000 0.925 55 A CB -0.236 18.871 19.000 0.178 0.000 1.152 55 A HN 0.381 nan 8.150 nan 0.000 0.544 56 L N 1.255 122.400 121.223 -0.131 0.000 2.783 56 L HA 0.694 5.034 4.340 0.000 0.000 0.265 56 L C 0.566 177.468 176.870 0.054 0.000 1.398 56 L CA -0.112 54.708 54.840 -0.034 0.000 0.802 56 L CB 0.028 42.050 42.059 -0.061 0.000 1.126 56 L HN 1.083 nan 8.230 nan 0.000 0.529 57 G N -0.705 108.166 108.800 0.119 0.000 2.175 57 G HA2 -0.301 3.659 3.960 0.000 0.000 0.244 57 G HA3 -0.301 3.659 3.960 0.000 0.000 0.244 57 G C 0.883 175.905 174.900 0.204 0.000 0.982 57 G CA 0.673 45.861 45.100 0.146 0.000 0.641 57 G HN 0.699 nan 8.290 nan 0.000 0.527 58 H N -0.749 118.366 119.070 0.075 0.000 2.330 58 H HA -0.122 4.434 4.556 0.000 0.000 0.290 58 H C 1.327 176.497 175.328 -0.263 0.000 1.111 58 H CA 1.654 57.618 56.048 -0.140 0.000 1.226 58 H CB -0.023 29.576 29.762 -0.273 0.000 1.355 58 H HN 0.486 nan 8.280 nan 0.000 0.485 59 F N -0.380 119.679 119.950 0.182 0.000 2.377 59 F HA 0.232 4.759 4.527 0.000 0.000 0.335 59 F C 0.571 176.434 175.800 0.104 0.000 1.099 59 F CA -0.868 57.209 58.000 0.129 0.000 1.072 59 F CB 0.579 39.669 39.000 0.151 0.000 1.417 59 F HN -0.120 nan 8.300 nan 0.000 0.495 60 D N 0.942 121.543 120.400 0.336 0.000 2.458 60 D HA 0.358 4.999 4.640 0.000 0.000 0.258 60 D C -0.704 175.754 176.300 0.262 0.000 1.134 60 D CA -0.137 54.000 54.000 0.229 0.000 0.915 60 D CB 1.081 41.977 40.800 0.159 0.000 1.028 60 D HN 0.637 nan 8.370 nan 0.000 0.508 61 A N 3.395 126.348 122.820 0.221 0.000 2.550 61 A HA -0.075 4.245 4.320 0.000 0.000 0.263 61 A C -0.706 177.022 177.584 0.239 0.000 1.065 61 A CA 0.692 52.844 52.037 0.192 0.000 0.786 61 A CB -0.356 18.704 19.000 0.100 0.000 0.985 61 A HN 0.572 nan 8.150 nan 0.000 0.518 62 Y N 3.298 123.680 120.300 0.137 0.000 2.349 62 Y HA 0.586 5.136 4.550 0.000 0.000 0.324 62 Y C -1.088 174.816 175.900 0.006 0.000 1.005 62 Y CA -1.138 56.997 58.100 0.058 0.000 1.240 62 Y CB 0.984 39.476 38.460 0.054 0.000 1.117 62 Y HN 0.572 nan 8.280 nan 0.000 0.463 63 I N 3.416 123.688 120.570 -0.496 0.000 2.894 63 I HA 0.474 4.644 4.170 0.000 0.000 0.302 63 I C -0.635 175.207 176.117 -0.459 0.000 1.188 63 I CA -0.676 60.409 61.300 -0.359 0.000 1.014 63 I CB 2.671 40.644 38.000 -0.045 0.000 1.242 63 I HN 0.412 nan 8.210 nan 0.000 0.430 64 T N 3.517 117.874 114.554 -0.327 0.000 3.060 64 T HA 0.416 4.766 4.350 0.000 0.000 0.367 64 T C -0.500 174.142 174.700 -0.097 0.000 1.229 64 T CA -0.324 61.626 62.100 -0.250 0.000 1.104 64 T CB 0.816 69.539 68.868 -0.242 0.000 1.083 64 T HN 0.398 nan 8.240 nan 0.000 0.524 65 V N 3.572 123.465 119.914 -0.034 0.000 2.785 65 V HA 0.741 4.861 4.120 0.000 0.000 0.300 65 V C -0.000 176.124 176.094 0.050 0.000 1.062 65 V CA -0.379 61.956 62.300 0.058 0.000 1.029 65 V CB 1.405 33.335 31.823 0.178 0.000 1.024 65 V HN 0.809 nan 8.190 nan 0.000 0.477 66 R N 3.286 123.824 120.500 0.063 0.000 2.629 66 R HA 0.554 4.894 4.340 0.000 0.000 0.266 66 R C -0.511 175.822 176.300 0.054 0.000 1.051 66 R CA 0.133 56.263 56.100 0.050 0.000 0.895 66 R CB 1.751 32.063 30.300 0.020 0.000 1.246 66 R HN 1.584 nan 8.270 nan 0.000 0.459 67 G N 1.159 109.990 108.800 0.052 0.000 3.285 67 G HA2 0.297 4.257 3.960 0.000 0.000 0.685 67 G HA3 0.297 4.257 3.960 0.000 0.000 0.685 67 G C 0.131 175.057 174.900 0.044 0.000 0.938 67 G CA -0.060 45.065 45.100 0.042 0.000 0.778 67 G HN 1.442 nan 8.290 nan 0.000 0.515 68 G N 0.485 109.307 108.800 0.036 0.000 2.879 68 G HA2 0.540 4.500 3.960 0.000 0.000 0.686 68 G HA3 0.540 4.500 3.960 0.000 0.000 0.686 68 G C 1.167 176.084 174.900 0.029 0.000 1.115 68 G CA 0.656 45.772 45.100 0.026 0.000 0.770 68 G HN 2.608 nan 8.290 nan 0.000 0.601 69 G N 1.187 109.994 108.800 0.011 0.000 2.670 69 G HA2 0.369 4.329 3.960 0.000 0.000 0.233 69 G HA3 0.369 4.329 3.960 0.000 0.000 0.233 69 G C 1.214 176.098 174.900 -0.026 0.000 1.251 69 G CA 0.839 45.938 45.100 -0.002 0.000 0.849 69 G HN 1.065 nan 8.290 nan 0.000 0.588 70 K N 0.814 121.179 120.400 -0.059 0.000 2.044 70 K HA -0.259 4.061 4.320 0.000 0.000 0.224 70 K C 2.944 179.411 176.600 -0.222 0.000 1.056 70 K CA 2.000 58.181 56.287 -0.176 0.000 0.962 70 K CB -1.025 31.278 32.500 -0.329 0.000 0.730 70 K HN 0.580 nan 8.250 nan 0.000 0.453 71 S N -0.504 115.080 115.700 -0.192 0.000 2.427 71 S HA -0.306 4.164 4.470 0.000 0.000 0.261 71 S C 2.112 176.646 174.600 -0.111 0.000 1.091 71 S CA 2.573 60.680 58.200 -0.155 0.000 1.251 71 S CB -1.218 61.921 63.200 -0.102 0.000 1.160 71 S HN 0.518 nan 8.310 nan 0.000 0.436 72 G N 0.277 109.039 108.800 -0.063 0.000 2.421 72 G HA2 -0.184 3.776 3.960 0.000 0.000 0.216 72 G HA3 -0.184 3.776 3.960 0.000 0.000 0.216 72 G C 1.502 176.399 174.900 -0.006 0.000 1.171 72 G CA 0.932 46.015 45.100 -0.028 0.000 0.775 72 G HN 0.720 nan 8.290 nan 0.000 0.543 73 Q N -0.171 119.635 119.800 0.009 0.000 2.152 73 Q HA -0.092 4.248 4.340 0.000 0.000 0.206 73 Q C 2.531 178.578 176.000 0.078 0.000 0.985 73 Q CA 1.241 57.090 55.803 0.076 0.000 0.863 73 Q CB -0.250 28.579 28.738 0.153 0.000 0.904 73 Q HN 0.576 nan 8.270 nan 0.000 0.422 74 I N 0.522 121.065 120.570 -0.044 0.000 2.928 74 I HA -0.159 4.011 4.170 0.000 0.000 0.266 74 I C 0.790 176.914 176.117 0.013 0.000 1.234 74 I CA 0.531 61.800 61.300 -0.052 0.000 1.483 74 I CB -0.039 37.783 38.000 -0.297 0.000 1.097 74 I HN 0.038 nan 8.210 nan 0.000 0.455 75 D N 0.765 121.162 120.400 -0.006 0.000 2.350 75 D HA 0.131 4.771 4.640 0.000 0.000 0.213 75 D C 1.907 178.225 176.300 0.030 0.000 1.031 75 D CA 0.476 54.476 54.000 0.001 0.000 0.861 75 D CB 0.494 41.279 40.800 -0.025 0.000 0.926 75 D HN 0.277 nan 8.370 nan 0.000 0.520 76 A N 0.241 123.094 122.820 0.055 0.000 1.920 76 A HA 0.096 4.416 4.320 0.000 0.000 0.209 76 A C 2.114 179.757 177.584 0.099 0.000 1.229 76 A CA 0.082 52.161 52.037 0.071 0.000 0.671 76 A CB -0.384 18.662 19.000 0.076 0.000 0.886 76 A HN 0.086 nan 8.150 nan 0.000 0.461 77 I N 0.491 121.139 120.570 0.129 0.000 2.143 77 I HA -0.389 3.781 4.170 0.000 0.000 0.245 77 I C 2.535 178.729 176.117 0.129 0.000 1.068 77 I CA 2.202 63.597 61.300 0.159 0.000 1.326 77 I CB -0.297 37.848 38.000 0.242 0.000 1.028 77 I HN 0.433 nan 8.210 nan 0.000 0.412 78 K N 0.989 121.462 120.400 0.120 0.000 2.044 78 K HA -0.246 4.074 4.320 0.000 0.000 0.210 78 K C 2.283 178.959 176.600 0.127 0.000 1.049 78 K CA 1.534 57.898 56.287 0.129 0.000 0.927 78 K CB -0.171 32.399 32.500 0.117 0.000 0.713 78 K HN 0.224 nan 8.250 nan 0.000 0.443 79 L N 0.961 122.246 121.223 0.103 0.000 2.017 79 L HA -0.093 4.247 4.340 0.000 0.000 0.208 79 L C 2.289 179.218 176.870 0.098 0.000 1.073 79 L CA 2.410 57.309 54.840 0.097 0.000 0.745 79 L CB -1.618 40.489 42.059 0.080 0.000 0.894 79 L HN 0.483 nan 8.230 nan 0.000 0.432 80 G N 0.160 109.023 108.800 0.105 0.000 2.402 80 G HA2 -0.217 3.743 3.960 0.000 0.000 0.216 80 G HA3 -0.217 3.743 3.960 0.000 0.000 0.216 80 G C 1.464 176.416 174.900 0.086 0.000 1.162 80 G CA 0.565 45.735 45.100 0.117 0.000 0.777 80 G HN 0.363 nan 8.290 nan 0.000 0.539 81 I N 1.458 122.070 120.570 0.069 0.000 2.916 81 I HA 0.009 4.179 4.170 0.000 0.000 0.267 81 I C 2.627 178.727 176.117 -0.028 0.000 1.263 81 I CA 1.032 62.337 61.300 0.009 0.000 1.471 81 I CB -0.846 37.160 38.000 0.009 0.000 1.089 81 I HN 0.279 nan 8.210 nan 0.000 0.468 82 A N 0.424 123.258 122.820 0.023 0.000 2.055 82 A HA 0.032 4.352 4.320 0.000 0.000 0.205 82 A C 2.420 180.007 177.584 0.005 0.000 1.235 82 A CA 0.075 52.121 52.037 0.016 0.000 0.822 82 A CB -0.173 18.886 19.000 0.100 0.000 0.903 82 A HN 0.227 nan 8.150 nan 0.000 0.473 83 R N 0.215 120.734 120.500 0.032 0.000 2.092 83 R HA -0.016 4.324 4.340 0.000 0.000 0.231 83 R C 2.136 178.424 176.300 -0.020 0.000 1.119 83 R CA 1.490 57.610 56.100 0.033 0.000 0.970 83 R CB -0.339 30.019 30.300 0.096 0.000 0.864 83 R HN 0.414 nan 8.270 nan 0.000 0.440 84 A N 1.451 124.253 122.820 -0.031 0.000 1.834 84 A HA -0.187 4.133 4.320 0.000 0.000 0.216 84 A C 2.084 179.506 177.584 -0.271 0.000 1.203 84 A CA 1.800 53.768 52.037 -0.116 0.000 0.621 84 A CB -0.967 17.966 19.000 -0.111 0.000 0.841 84 A HN 0.420 nan 8.150 nan 0.000 0.446 85 L N -1.060 119.977 121.223 -0.310 0.000 2.081 85 L HA -0.079 4.261 4.340 0.000 0.000 0.212 85 L C 2.071 178.800 176.870 -0.235 0.000 1.080 85 L CA 2.055 56.683 54.840 -0.354 0.000 0.754 85 L CB -1.452 40.418 42.059 -0.314 0.000 0.893 85 L HN 0.130 nan 8.230 nan 0.000 0.433 86 V N -0.508 119.334 119.914 -0.120 0.000 3.383 86 V HA -0.146 3.975 4.120 0.000 0.000 0.272 86 V C 2.343 178.364 176.094 -0.123 0.000 1.181 86 V CA 1.508 63.772 62.300 -0.059 0.000 1.171 86 V CB -0.377 31.435 31.823 -0.018 0.000 0.800 86 V HN 0.787 nan 8.190 nan 0.000 0.515 87 Q N -0.787 118.898 119.800 -0.191 0.000 2.240 87 Q HA -0.056 4.284 4.340 0.000 0.000 0.194 87 Q C 1.378 177.244 176.000 -0.223 0.000 0.982 87 Q CA 1.005 56.662 55.803 -0.243 0.000 0.842 87 Q CB -0.090 28.458 28.738 -0.316 0.000 0.941 87 Q HN 0.655 nan 8.270 nan 0.000 0.516 88 Y N 1.268 121.348 120.300 -0.366 0.000 2.465 88 Y HA 0.147 4.697 4.550 0.000 0.000 0.311 88 Y C -0.109 175.642 175.900 -0.248 0.000 1.204 88 Y CA 0.485 58.415 58.100 -0.283 0.000 1.272 88 Y CB 0.353 38.583 38.460 -0.383 0.000 1.083 88 Y HN 0.184 nan 8.280 nan 0.000 0.508 89 N N -1.344 117.233 118.700 -0.205 0.000 2.609 89 N HA 0.077 4.817 4.740 0.000 0.000 0.251 89 N C -2.401 173.068 175.510 -0.069 0.000 1.526 89 N CA -0.526 52.396 53.050 -0.213 0.000 0.931 89 N CB 0.818 38.943 38.487 -0.603 0.000 1.460 89 N HN 0.029 nan 8.380 nan 0.000 0.526 90 P HA -0.188 nan 4.420 nan 0.000 0.222 90 P C 0.716 178.044 177.300 0.046 0.000 1.155 90 P CA 1.520 64.601 63.100 -0.031 0.000 0.890 90 P CB 0.286 31.947 31.700 -0.065 0.000 0.790 91 D N -3.021 117.433 120.400 0.090 0.000 2.384 91 D HA -0.129 4.511 4.640 0.000 0.000 0.222 91 D C 0.613 176.997 176.300 0.140 0.000 0.976 91 D CA 0.766 54.827 54.000 0.101 0.000 0.915 91 D CB -0.731 40.127 40.800 0.096 0.000 0.896 91 D HN 0.294 nan 8.370 nan 0.000 0.523 92 Y N -0.059 120.213 120.300 -0.047 0.000 2.706 92 Y HA 0.124 4.674 4.550 0.000 0.000 0.362 92 Y C 1.858 177.725 175.900 -0.054 0.000 1.107 92 Y CA -0.092 57.977 58.100 -0.052 0.000 1.477 92 Y CB -0.127 38.296 38.460 -0.063 0.000 1.326 92 Y HN -0.199 nan 8.280 nan 0.000 0.499 93 R N 0.130 120.658 120.500 0.048 0.000 2.195 93 R HA 0.286 4.626 4.340 0.000 0.000 0.197 93 R C 1.788 178.082 176.300 -0.011 0.000 0.990 93 R CA 0.846 56.957 56.100 0.019 0.000 1.048 93 R CB -0.074 30.235 30.300 0.015 0.000 0.997 93 R HN 0.093 nan 8.270 nan 0.000 0.502 94 A N 1.002 123.800 122.820 -0.036 0.000 2.236 94 A HA 0.015 4.335 4.320 0.000 0.000 0.214 94 A C 0.670 178.210 177.584 -0.073 0.000 1.287 94 A CA 0.970 52.977 52.037 -0.049 0.000 0.909 94 A CB -0.353 18.612 19.000 -0.058 0.000 0.839 94 A HN 0.448 nan 8.150 nan 0.000 0.486 95 K N -3.325 117.029 120.400 -0.075 0.000 2.611 95 K HA 0.252 4.572 4.320 0.000 0.000 0.209 95 K C 0.756 177.326 176.600 -0.050 0.000 1.658 95 K CA 0.077 56.307 56.287 -0.094 0.000 1.080 95 K CB -0.478 31.908 32.500 -0.190 0.000 1.430 95 K HN 0.043 nan 8.250 nan 0.000 0.596 96 L N 1.202 122.418 121.223 -0.012 0.000 2.270 96 L HA 0.280 4.620 4.340 0.000 0.000 0.210 96 L C 2.098 179.037 176.870 0.114 0.000 1.104 96 L CA 1.562 56.438 54.840 0.059 0.000 0.804 96 L CB -0.060 42.032 42.059 0.055 0.000 0.937 96 L HN 0.246 nan 8.230 nan 0.000 0.450 97 K N -0.131 120.307 120.400 0.062 0.000 2.067 97 K HA 0.058 4.378 4.320 0.000 0.000 0.203 97 K C -0.594 176.041 176.600 0.058 0.000 1.048 97 K CA 0.876 57.196 56.287 0.055 0.000 0.954 97 K CB -1.233 31.284 32.500 0.028 0.000 0.737 97 K HN 0.085 nan 8.250 nan 0.000 0.444 98 P HA -0.157 nan 4.420 nan 0.000 0.215 98 P C 0.684 178.031 177.300 0.079 0.000 1.157 98 P CA 1.084 64.208 63.100 0.041 0.000 0.874 98 P CB 0.116 31.826 31.700 0.017 0.000 0.790 99 L N -2.557 118.755 121.223 0.149 0.000 2.592 99 L HA 0.247 4.587 4.340 0.000 0.000 0.227 99 L C 1.597 178.611 176.870 0.240 0.000 1.127 99 L CA 1.258 56.258 54.840 0.266 0.000 0.884 99 L CB -1.759 40.618 42.059 0.530 0.000 1.065 99 L HN 0.197 nan 8.230 nan 0.000 0.457 100 G N 0.054 108.958 108.800 0.173 0.000 2.225 100 G HA2 -0.382 3.579 3.960 0.000 0.000 0.272 100 G HA3 -0.382 3.579 3.960 0.000 0.000 0.272 100 G C 0.903 175.869 174.900 0.109 0.000 0.996 100 G CA 0.623 45.783 45.100 0.100 0.000 0.710 100 G HN 0.312 nan 8.290 nan 0.000 0.522 101 F N -0.610 119.339 119.950 -0.002 0.000 2.304 101 F HA 0.005 4.532 4.527 0.000 0.000 0.301 101 F C 1.855 177.658 175.800 0.006 0.000 1.052 101 F CA 1.331 59.332 58.000 0.002 0.000 1.389 101 F CB -0.078 38.923 39.000 0.001 0.000 1.081 101 F HN 0.335 nan 8.300 nan 0.000 0.538 102 L N -0.036 121.281 121.223 0.157 0.000 2.295 102 L HA 0.489 4.830 4.340 0.000 0.000 0.285 102 L C -0.504 176.396 176.870 0.050 0.000 1.035 102 L CA 0.047 54.943 54.840 0.094 0.000 0.806 102 L CB 1.156 43.264 42.059 0.082 0.000 1.214 102 L HN -0.070 nan 8.230 nan 0.000 0.426 103 T N 2.667 117.243 114.554 0.038 0.000 3.199 103 T HA -0.016 4.334 4.350 0.000 0.000 0.417 103 T C 0.123 174.833 174.700 0.017 0.000 1.608 103 T CA -0.701 61.411 62.100 0.021 0.000 1.018 103 T CB 0.606 69.477 68.868 0.006 0.000 1.671 103 T HN 0.766 nan 8.240 nan 0.000 0.464 104 R N 1.314 121.824 120.500 0.018 0.000 2.236 104 R HA 0.048 4.388 4.340 0.000 0.000 0.208 104 R C -0.167 176.136 176.300 0.005 0.000 1.036 104 R CA 1.099 57.209 56.100 0.017 0.000 1.001 104 R CB 0.034 30.346 30.300 0.021 0.000 0.896 104 R HN 0.754 nan 8.270 nan 0.000 0.464 105 D N -1.105 119.294 120.400 -0.002 0.000 3.729 105 D HA -0.170 4.470 4.640 0.000 0.000 0.242 105 D C 0.566 176.863 176.300 -0.005 0.000 1.091 105 D CA 0.597 54.591 54.000 -0.010 0.000 1.096 105 D CB -0.708 40.080 40.800 -0.019 0.000 0.901 105 D HN 0.339 nan 8.370 nan 0.000 0.416 106 A N 4.442 127.261 122.820 -0.003 0.000 1.940 106 A HA -0.237 4.083 4.320 0.000 0.000 0.221 106 A C 1.250 178.832 177.584 -0.003 0.000 1.190 106 A CA 1.920 53.957 52.037 -0.001 0.000 0.647 106 A CB -0.314 18.686 19.000 -0.001 0.000 0.821 106 A HN 0.687 nan 8.150 nan 0.000 0.457 107 R N -0.706 119.790 120.500 -0.006 0.000 2.489 107 R HA 0.157 4.497 4.340 0.000 0.000 0.287 107 R C -0.371 175.925 176.300 -0.006 0.000 0.902 107 R CA 0.822 56.917 56.100 -0.008 0.000 1.136 107 R CB -0.315 29.978 30.300 -0.012 0.000 0.872 107 R HN 0.561 nan 8.270 nan 0.000 0.421 108 V N -1.103 118.808 119.914 -0.005 0.000 3.178 108 V HA 0.323 4.443 4.120 0.000 0.000 0.302 108 V C -0.108 175.984 176.094 -0.003 0.000 1.262 108 V CA -1.411 60.887 62.300 -0.004 0.000 1.030 108 V CB 1.866 33.688 31.823 -0.001 0.000 1.074 108 V HN 0.353 nan 8.190 nan 0.000 0.438 109 V N 3.078 122.990 119.914 -0.003 0.000 2.475 109 V HA 0.104 4.224 4.120 0.000 0.000 0.292 109 V C 0.909 177.002 176.094 -0.001 0.000 1.003 109 V CA 0.602 62.901 62.300 -0.002 0.000 1.120 109 V CB -0.297 31.526 31.823 -0.001 0.000 0.937 109 V HN 1.137 nan 8.190 nan 0.000 0.476 110 E N 6.485 126.685 120.200 -0.000 0.000 2.373 110 E HA 0.256 4.606 4.350 0.000 0.000 0.263 110 E C 0.367 176.967 176.600 -0.000 0.000 1.073 110 E CA -0.924 55.475 56.400 -0.001 0.000 0.894 110 E CB 0.979 30.679 29.700 0.001 0.000 1.008 110 E HN 0.591 nan 8.360 nan 0.000 0.420 111 R N 1.965 122.462 120.500 -0.006 0.000 2.585 111 R HA -0.034 4.306 4.340 0.000 0.000 0.275 111 R C -0.142 176.156 176.300 -0.004 0.000 1.018 111 R CA -0.295 55.798 56.100 -0.011 0.000 1.072 111 R CB 0.630 30.914 30.300 -0.026 0.000 0.953 111 R HN 0.412 nan 8.270 nan 0.000 0.419 112 K N 4.499 124.899 120.400 0.000 0.000 2.339 112 K HA 0.063 4.383 4.320 0.000 0.000 0.286 112 K C -0.976 175.627 176.600 0.006 0.000 1.050 112 K CA 0.260 56.557 56.287 0.017 0.000 0.956 112 K CB 0.563 33.079 32.500 0.026 0.000 0.990 112 K HN 0.493 nan 8.250 nan 0.000 0.475 113 K N 6.003 126.424 120.400 0.035 0.000 2.265 113 K HA 0.165 4.485 4.320 0.000 0.000 0.267 113 K C -0.052 176.671 176.600 0.204 0.000 0.994 113 K CA -0.766 55.553 56.287 0.053 0.000 0.860 113 K CB 0.722 33.265 32.500 0.072 0.000 1.099 113 K HN 0.538 nan 8.250 nan 0.000 0.448 114 Y N 0.047 120.338 120.300 -0.015 0.000 2.914 114 Y HA -0.049 4.501 4.550 0.000 0.000 0.348 114 Y C 1.218 177.098 175.900 -0.035 0.000 1.278 114 Y CA 0.071 58.154 58.100 -0.027 0.000 1.491 114 Y CB 0.048 38.492 38.460 -0.026 0.000 1.334 114 Y HN 0.851 nan 8.280 nan 0.000 0.650 115 G N 1.162 109.962 108.800 -0.001 0.000 2.498 115 G HA2 -0.276 3.684 3.960 0.000 0.000 0.229 115 G HA3 -0.276 3.684 3.960 0.000 0.000 0.229 115 G C 0.518 175.382 174.900 -0.060 0.000 1.156 115 G CA 0.415 45.445 45.100 -0.118 0.000 0.680 115 G HN 0.588 nan 8.290 nan 0.000 0.512 116 K N -0.694 119.712 120.400 0.011 0.000 2.863 116 K HA 0.510 4.830 4.320 0.000 0.000 0.304 116 K C 0.984 177.590 176.600 0.010 0.000 1.015 116 K CA -0.211 56.094 56.287 0.031 0.000 1.093 116 K CB -0.022 32.520 32.500 0.071 0.000 1.345 116 K HN 0.275 nan 8.250 nan 0.000 0.500 117 H N 0.044 119.133 119.070 0.031 0.000 3.017 117 H HA 0.148 4.704 4.556 0.000 0.000 0.255 117 H C -0.412 174.932 175.328 0.027 0.000 0.990 117 H CA 0.433 56.497 56.048 0.027 0.000 1.205 117 H CB 1.010 30.785 29.762 0.022 0.000 1.460 117 H HN 0.322 nan 8.280 nan 0.000 0.478 118 K N -0.071 120.423 120.400 0.156 0.000 2.335 118 K HA 0.214 4.534 4.320 0.000 0.000 0.365 118 K C 0.063 176.703 176.600 0.067 0.000 1.490 118 K CA 0.672 57.016 56.287 0.096 0.000 1.129 118 K CB -0.548 32.001 32.500 0.082 0.000 1.406 118 K HN 0.141 nan 8.250 nan 0.000 0.487 119 A N 3.950 126.803 122.820 0.056 0.000 1.344 119 A HA -0.360 3.960 4.320 0.000 0.000 0.222 119 A C 1.132 178.744 177.584 0.047 0.000 0.364 119 A CA 2.141 54.203 52.037 0.042 0.000 1.096 119 A CB -1.194 17.823 19.000 0.029 0.000 1.468 119 A HN 0.794 nan 8.150 nan 0.000 0.722 120 R N -2.711 117.818 120.500 0.049 0.000 2.650 120 R HA 0.198 4.538 4.340 0.000 0.000 0.212 120 R C 0.823 177.157 176.300 0.056 0.000 0.904 120 R CA -0.035 56.093 56.100 0.047 0.000 1.021 120 R CB 0.190 30.509 30.300 0.033 0.000 1.519 120 R HN 0.393 nan 8.270 nan 0.000 0.639 121 R N 3.104 123.641 120.500 0.062 0.000 2.723 121 R HA 0.069 4.409 4.340 0.000 0.000 0.358 121 R C -0.535 175.832 176.300 0.111 0.000 0.966 121 R CA 0.334 56.475 56.100 0.070 0.000 1.022 121 R CB -0.507 29.824 30.300 0.051 0.000 0.945 121 R HN 0.200 nan 8.270 nan 0.000 0.420 122 A N 6.947 129.822 122.820 0.091 0.000 2.475 122 A HA 0.151 4.471 4.320 0.000 0.000 0.239 122 A C -1.150 176.524 177.584 0.150 0.000 1.087 122 A CA -0.770 51.324 52.037 0.095 0.000 0.779 122 A CB -0.055 18.988 19.000 0.071 0.000 1.036 122 A HN 0.656 nan 8.150 nan 0.000 0.506 123 P HA -0.028 nan 4.420 nan 0.000 0.242 123 P C -0.028 177.374 177.300 0.171 0.000 1.197 123 P CA 0.600 63.802 63.100 0.170 0.000 0.765 123 P CB -0.251 31.471 31.700 0.036 0.000 0.936 124 Q N -0.084 119.817 119.800 0.167 0.000 3.197 124 Q HA -0.206 4.134 4.340 0.000 0.000 0.029 124 Q C -1.406 174.737 176.000 0.238 0.000 1.689 124 Q CA 0.694 56.604 55.803 0.179 0.000 0.256 124 Q CB -1.415 27.387 28.738 0.108 0.000 0.583 124 Q HN 0.416 nan 8.270 nan 0.000 0.322 125 Y N 1.018 121.329 120.300 0.017 0.000 2.829 125 Y HA 0.937 5.487 4.550 0.000 0.000 0.322 125 Y C -1.119 174.785 175.900 0.007 0.000 1.357 125 Y CA -0.582 57.524 58.100 0.010 0.000 1.081 125 Y CB 0.864 39.328 38.460 0.006 0.000 1.339 125 Y HN 0.586 nan 8.280 nan 0.000 0.469 126 S N -0.332 115.224 115.700 -0.240 0.000 2.627 126 S HA 0.411 4.881 4.470 0.000 0.000 0.283 126 S C -0.718 173.788 174.600 -0.156 0.000 1.127 126 S CA -0.939 57.056 58.200 -0.341 0.000 0.863 126 S CB 1.728 64.857 63.200 -0.119 0.000 1.121 126 S HN 0.722 nan 8.310 nan 0.000 0.479 127 K N 0.288 120.607 120.400 -0.135 0.000 2.455 127 K HA 0.368 4.688 4.320 0.000 0.000 0.206 127 K C 0.185 176.800 176.600 0.025 0.000 1.027 127 K CA -0.507 55.809 56.287 0.048 0.000 1.113 127 K CB 0.407 32.947 32.500 0.068 0.000 0.850 127 K HN 0.117 nan 8.250 nan 0.000 0.503 128 R N 0.000 120.499 120.500 -0.002 0.000 2.786 128 R HA 0.000 4.340 4.340 0.000 0.000 0.208 128 R CA 0.000 56.100 56.100 0.000 0.000 0.921 128 R CB 0.000 30.290 30.300 -0.017 0.000 0.687 128 R HN 0.000 nan 8.270 nan 0.000 0.535