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 1gy7_1_C DATA FIRST_RESID 6 DATA SEQUENCE NTLAQNFTQF YYNQFDTDRS QLGNLYRNES MLTFETSQLQ GAKDIVEKLV DATA SEQUENCE SLPFQKVQHR ITTLDAQPAS PYGDVLVMIT GDLLIDEEQN PQRFSQVFHL DATA SEQUENCE IPDGNSYYVF NDIFRLNYS 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 6 N HA 0.000 nan 4.740 nan 0.000 0.220 6 N C 0.000 175.546 175.510 0.061 0.000 1.280 6 N CA 0.000 53.077 53.050 0.045 0.000 0.885 6 N CB 0.000 38.508 38.487 0.036 0.000 1.341 7 T N -0.630 113.966 114.554 0.070 0.000 3.085 7 T HA 0.244 4.595 4.350 0.002 0.000 0.241 7 T C 1.374 176.141 174.700 0.112 0.000 0.988 7 T CA 0.676 62.824 62.100 0.081 0.000 1.117 7 T CB -0.250 68.657 68.868 0.066 0.000 0.978 7 T HN 0.053 nan 8.240 nan 0.000 0.454 8 L N 1.928 123.230 121.223 0.131 0.000 2.046 8 L HA 0.272 4.614 4.340 0.002 0.000 0.208 8 L C 2.676 179.708 176.870 0.270 0.000 1.077 8 L CA 2.201 57.164 54.840 0.205 0.000 0.747 8 L CB -0.868 41.333 42.059 0.237 0.000 0.896 8 L HN 0.370 nan 8.230 nan 0.000 0.432 9 A N -1.351 121.558 122.820 0.149 0.000 1.929 9 A HA -0.220 4.101 4.320 0.002 0.000 0.216 9 A C 2.201 179.859 177.584 0.123 0.000 1.176 9 A CA 1.380 53.425 52.037 0.013 0.000 0.628 9 A CB -0.574 18.359 19.000 -0.112 0.000 0.816 9 A HN 0.549 nan 8.150 nan 0.000 0.444 10 Q N 0.887 120.761 119.800 0.123 0.000 2.061 10 Q HA -0.193 4.149 4.340 0.002 0.000 0.204 10 Q C 1.613 177.711 176.000 0.163 0.000 0.984 10 Q CA 2.333 58.217 55.803 0.135 0.000 0.846 10 Q CB -0.378 28.425 28.738 0.109 0.000 0.902 10 Q HN 0.630 nan 8.270 nan 0.000 0.421 11 N N -0.545 118.257 118.700 0.171 0.000 2.216 11 N HA -0.115 4.626 4.740 0.002 0.000 0.183 11 N C 1.449 177.086 175.510 0.211 0.000 1.017 11 N CA 1.100 54.255 53.050 0.175 0.000 0.861 11 N CB -0.436 38.142 38.487 0.150 0.000 0.986 11 N HN 0.318 nan 8.380 nan 0.000 0.428 12 F N 2.138 122.151 119.950 0.105 0.000 2.186 12 F HA -0.110 4.418 4.527 0.002 0.000 0.299 12 F C 2.191 178.045 175.800 0.089 0.000 1.090 12 F CA 1.155 59.215 58.000 0.098 0.000 1.307 12 F CB -0.413 38.628 39.000 0.067 0.000 1.019 12 F HN -0.077 nan 8.300 nan 0.000 0.489 13 T N 0.177 114.811 114.554 0.134 0.000 2.777 13 T HA -0.209 4.142 4.350 0.002 0.000 0.266 13 T C 1.825 176.547 174.700 0.036 0.000 1.040 13 T CA 1.719 63.829 62.100 0.018 0.000 1.141 13 T CB -0.294 68.683 68.868 0.182 0.000 0.868 13 T HN 0.396 nan 8.240 nan 0.000 0.444 14 Q N -0.172 119.721 119.800 0.154 0.000 2.119 14 Q HA -0.039 4.302 4.340 0.002 0.000 0.201 14 Q C 2.015 178.084 176.000 0.115 0.000 0.972 14 Q CA 1.165 57.084 55.803 0.193 0.000 0.847 14 Q CB -0.337 28.507 28.738 0.176 0.000 0.903 14 Q HN 0.521 nan 8.270 nan 0.000 0.433 15 F N 0.276 120.173 119.950 -0.088 0.000 2.134 15 F HA -0.271 4.257 4.527 0.002 0.000 0.299 15 F C 2.139 177.803 175.800 -0.227 0.000 1.097 15 F CA 1.363 59.267 58.000 -0.159 0.000 1.264 15 F CB -0.315 38.540 39.000 -0.241 0.000 1.001 15 F HN 0.049 nan 8.300 nan 0.000 0.479 16 Y N -0.377 119.688 120.300 -0.392 0.000 2.097 16 Y HA -0.330 4.222 4.550 0.003 0.000 0.282 16 Y C 2.156 177.865 175.900 -0.318 0.000 1.152 16 Y CA 2.198 60.005 58.100 -0.488 0.000 1.136 16 Y CB -0.893 37.134 38.460 -0.721 0.000 0.975 16 Y HN 0.108 nan 8.280 nan 0.000 0.498 17 Y N 0.441 120.745 120.300 0.006 0.000 2.293 17 Y HA -0.227 4.324 4.550 0.001 0.000 0.291 17 Y C 2.641 178.457 175.900 -0.140 0.000 1.137 17 Y CA 1.338 59.346 58.100 -0.154 0.000 1.202 17 Y CB -1.044 37.306 38.460 -0.185 0.000 0.990 17 Y HN 0.339 nan 8.280 nan 0.000 0.537 18 N N 0.445 119.126 118.700 -0.031 0.000 2.142 18 N HA -0.215 4.527 4.740 0.002 0.000 0.186 18 N C 1.880 177.282 175.510 -0.181 0.000 1.023 18 N CA 1.356 54.350 53.050 -0.093 0.000 0.852 18 N CB 0.007 38.400 38.487 -0.157 0.000 0.998 18 N HN 0.344 nan 8.380 nan 0.000 0.424 19 Q N 0.185 119.759 119.800 -0.377 0.000 2.079 19 Q HA -0.039 4.303 4.340 0.002 0.000 0.200 19 Q C 1.920 177.799 176.000 -0.202 0.000 0.974 19 Q CA 1.243 56.819 55.803 -0.378 0.000 0.840 19 Q CB -0.679 27.717 28.738 -0.569 0.000 0.898 19 Q HN 0.438 nan 8.270 nan 0.000 0.430 20 F N 0.581 120.333 119.950 -0.330 0.000 2.095 20 F HA -0.221 4.307 4.527 0.002 0.000 0.298 20 F C 1.367 177.166 175.800 -0.001 0.000 1.104 20 F CA 1.854 59.755 58.000 -0.166 0.000 1.232 20 F CB 0.025 38.962 39.000 -0.105 0.000 0.987 20 F HN 0.155 nan 8.300 nan 0.000 0.475 21 D N -0.867 119.741 120.400 0.346 0.000 2.269 21 D HA -0.091 4.550 4.640 0.002 0.000 0.208 21 D C 2.144 178.507 176.300 0.105 0.000 0.963 21 D CA 1.419 55.573 54.000 0.258 0.000 0.864 21 D CB -0.345 40.576 40.800 0.202 0.000 0.936 21 D HN 0.303 nan 8.370 nan 0.000 0.505 22 T N -0.495 114.074 114.554 0.024 0.000 2.866 22 T HA -0.036 4.315 4.350 0.002 0.000 0.250 22 T C 0.391 175.070 174.700 -0.035 0.000 1.033 22 T CA 0.648 62.736 62.100 -0.019 0.000 1.145 22 T CB 0.387 69.216 68.868 -0.065 0.000 0.866 22 T HN -0.018 nan 8.240 nan 0.000 0.434 23 D N 0.141 120.494 120.400 -0.079 0.000 2.296 23 D HA 0.105 4.746 4.640 0.002 0.000 0.224 23 D C 0.706 176.901 176.300 -0.175 0.000 1.324 23 D CA -0.401 53.537 54.000 -0.103 0.000 0.940 23 D CB 0.691 41.441 40.800 -0.085 0.000 1.492 23 D HN 0.168 nan 8.370 nan 0.000 0.531 24 R N 1.257 121.604 120.500 -0.256 0.000 2.285 24 R HA -0.041 4.300 4.340 0.002 0.000 0.213 24 R C 1.193 177.332 176.300 -0.269 0.000 1.068 24 R CA 1.183 57.043 56.100 -0.400 0.000 1.004 24 R CB -0.348 29.509 30.300 -0.737 0.000 0.873 24 R HN 0.241 nan 8.270 nan 0.000 0.467 25 S N 0.356 115.941 115.700 -0.192 0.000 2.515 25 S HA -0.023 4.449 4.470 0.002 0.000 0.231 25 S C 1.234 175.776 174.600 -0.097 0.000 0.987 25 S CA 0.268 58.385 58.200 -0.138 0.000 0.936 25 S CB 0.189 63.321 63.200 -0.113 0.000 0.766 25 S HN 0.291 nan 8.310 nan 0.000 0.528 26 Q N 0.344 120.082 119.800 -0.103 0.000 2.204 26 Q HA 0.410 4.751 4.340 0.002 0.000 0.209 26 Q C 1.192 177.163 176.000 -0.048 0.000 0.861 26 Q CA 0.001 55.765 55.803 -0.065 0.000 0.971 26 Q CB 0.034 28.732 28.738 -0.067 0.000 1.095 26 Q HN 0.545 nan 8.270 nan 0.000 0.486 27 L N -0.633 120.559 121.223 -0.052 0.000 2.554 27 L HA 0.062 4.403 4.340 0.002 0.000 0.226 27 L C 1.990 178.973 176.870 0.189 0.000 1.137 27 L CA 0.476 55.324 54.840 0.014 0.000 0.863 27 L CB -0.256 41.808 42.059 0.007 0.000 0.985 27 L HN 0.258 nan 8.230 nan 0.000 0.451 28 G N 1.471 110.356 108.800 0.141 0.000 2.503 28 G HA2 -0.353 3.608 3.960 0.002 0.000 0.221 28 G HA3 -0.353 3.608 3.960 0.002 0.000 0.221 28 G C 1.148 176.161 174.900 0.187 0.000 1.131 28 G CA 1.223 46.431 45.100 0.180 0.000 0.756 28 G HN 0.739 nan 8.290 nan 0.000 0.572 29 N N -0.039 118.739 118.700 0.129 0.000 2.571 29 N HA 0.100 4.841 4.740 0.002 0.000 0.189 29 N C 1.683 177.277 175.510 0.140 0.000 1.154 29 N CA 0.089 53.206 53.050 0.112 0.000 0.907 29 N CB -0.174 38.367 38.487 0.089 0.000 0.977 29 N HN 0.363 nan 8.380 nan 0.000 0.449 30 L N -0.921 120.394 121.223 0.154 0.000 2.607 30 L HA 0.273 4.614 4.340 0.002 0.000 0.228 30 L C -0.269 176.584 176.870 -0.029 0.000 1.123 30 L CA -0.138 54.773 54.840 0.119 0.000 0.890 30 L CB -0.051 42.051 42.059 0.073 0.000 1.103 30 L HN 0.148 nan 8.230 nan 0.000 0.468 31 Y N -0.684 119.742 120.300 0.210 0.000 2.630 31 Y HA 0.641 5.192 4.550 0.002 0.000 0.337 31 Y C 0.331 176.250 175.900 0.032 0.000 1.051 31 Y CA -1.026 57.182 58.100 0.180 0.000 1.121 31 Y CB 1.232 39.779 38.460 0.146 0.000 1.299 31 Y HN -0.198 nan 8.280 nan 0.000 0.498 32 R N -0.172 120.427 120.500 0.165 0.000 2.869 32 R HA 0.306 4.647 4.340 0.002 0.000 0.263 32 R C 0.342 176.649 176.300 0.011 0.000 1.066 32 R CA -0.909 55.160 56.100 -0.051 0.000 0.960 32 R CB 0.686 30.755 30.300 -0.385 0.000 1.221 32 R HN 0.657 nan 8.270 nan 0.000 0.474 33 N N 1.779 120.467 118.700 -0.020 0.000 2.137 33 N HA -0.186 4.555 4.740 0.002 0.000 0.190 33 N C 1.179 176.691 175.510 0.002 0.000 1.017 33 N CA 1.537 54.584 53.050 -0.004 0.000 0.859 33 N CB 0.150 38.634 38.487 -0.005 0.000 1.002 33 N HN 0.572 nan 8.380 nan 0.000 0.428 34 E N 0.414 120.628 120.200 0.023 0.000 2.435 34 E HA 0.039 4.390 4.350 0.002 0.000 0.195 34 E C 0.044 176.533 176.600 -0.185 0.000 1.029 34 E CA 0.023 56.425 56.400 0.004 0.000 0.865 34 E CB -0.234 29.577 29.700 0.185 0.000 0.833 34 E HN -0.058 nan 8.360 nan 0.000 0.510 35 S N 1.069 116.720 115.700 -0.081 0.000 2.558 35 S HA 0.161 4.632 4.470 0.002 0.000 0.288 35 S C 0.201 174.731 174.600 -0.118 0.000 1.318 35 S CA 0.283 58.431 58.200 -0.087 0.000 1.056 35 S CB 0.319 63.678 63.200 0.264 0.000 0.853 35 S HN 0.231 nan 8.310 nan 0.000 0.505 36 M N 2.890 122.416 119.600 -0.123 0.000 2.326 36 M HA 0.486 4.967 4.480 0.002 0.000 0.306 36 M C -1.205 175.133 176.300 0.063 0.000 1.054 36 M CA -0.655 54.616 55.300 -0.048 0.000 0.922 36 M CB 1.830 34.385 32.600 -0.074 0.000 1.632 36 M HN 0.479 nan 8.290 nan 0.000 0.436 37 L N 2.495 123.755 121.223 0.062 0.000 2.356 37 L HA 0.657 4.999 4.340 0.002 0.000 0.277 37 L C -0.991 175.970 176.870 0.151 0.000 0.996 37 L CA 0.302 55.223 54.840 0.135 0.000 0.822 37 L CB 2.125 44.238 42.059 0.090 0.000 1.256 37 L HN 0.636 nan 8.230 nan 0.000 0.413 38 T N 6.045 120.712 114.554 0.189 0.000 2.893 38 T HA 0.355 4.707 4.350 0.002 0.000 0.324 38 T C -0.925 173.928 174.700 0.255 0.000 1.082 38 T CA 0.178 62.385 62.100 0.178 0.000 0.983 38 T CB -0.171 68.770 68.868 0.122 0.000 1.005 38 T HN 0.392 nan 8.240 nan 0.000 0.475 39 F N 4.939 124.982 119.950 0.155 0.000 2.293 39 F HA 0.336 4.865 4.527 0.003 0.000 0.370 39 F C 1.153 177.076 175.800 0.206 0.000 1.090 39 F CA -0.391 57.749 58.000 0.233 0.000 1.133 39 F CB -0.246 38.847 39.000 0.155 0.000 1.360 39 F HN 0.723 nan 8.300 nan 0.000 0.489 40 E N 0.608 120.843 120.200 0.059 0.000 3.221 40 E HA -0.375 3.977 4.350 0.002 0.000 0.410 40 E C 1.138 177.804 176.600 0.110 0.000 1.531 40 E CA 1.893 58.328 56.400 0.058 0.000 1.285 40 E CB -1.163 28.599 29.700 0.104 0.000 1.542 40 E HN 0.591 nan 8.360 nan 0.000 0.482 41 T N -1.316 113.319 114.554 0.136 0.000 3.086 41 T HA 0.260 4.611 4.350 0.002 0.000 0.250 41 T C 0.458 175.228 174.700 0.116 0.000 1.074 41 T CA 0.296 62.459 62.100 0.104 0.000 0.988 41 T CB 0.228 69.144 68.868 0.080 0.000 0.988 41 T HN 0.162 nan 8.240 nan 0.000 0.530 42 S N 2.191 117.994 115.700 0.171 0.000 2.499 42 S HA 0.416 4.888 4.470 0.002 0.000 0.279 42 S C -0.394 174.287 174.600 0.136 0.000 1.219 42 S CA -0.738 57.548 58.200 0.142 0.000 1.062 42 S CB 1.193 64.487 63.200 0.157 0.000 0.978 42 S HN 0.480 nan 8.310 nan 0.000 0.489 43 Q N 2.795 122.645 119.800 0.084 0.000 2.327 43 Q HA 0.526 4.867 4.340 0.002 0.000 0.270 43 Q C -1.261 174.762 176.000 0.038 0.000 1.022 43 Q CA -0.704 55.141 55.803 0.070 0.000 0.773 43 Q CB 1.349 30.121 28.738 0.056 0.000 1.251 43 Q HN 0.357 nan 8.270 nan 0.000 0.457 44 L N 1.506 122.746 121.223 0.028 0.000 2.333 44 L HA 0.567 4.908 4.340 0.002 0.000 0.263 44 L C -0.501 176.355 176.870 -0.025 0.000 1.014 44 L CA -0.599 54.235 54.840 -0.010 0.000 0.820 44 L CB 1.872 43.908 42.059 -0.038 0.000 1.352 44 L HN 0.658 nan 8.230 nan 0.000 0.421 45 Q N 0.134 119.911 119.800 -0.038 0.000 2.347 45 Q HA 0.623 4.964 4.340 0.002 0.000 0.271 45 Q C -0.526 175.444 176.000 -0.050 0.000 1.064 45 Q CA -0.268 55.509 55.803 -0.044 0.000 0.800 45 Q CB 2.513 31.232 28.738 -0.030 0.000 1.304 45 Q HN 0.904 nan 8.270 nan 0.000 0.438 46 G N 1.150 109.921 108.800 -0.049 0.000 2.719 46 G HA2 -0.062 3.900 3.960 0.002 0.000 0.686 46 G HA3 -0.062 3.900 3.960 0.002 0.000 0.686 46 G C 0.381 175.247 174.900 -0.056 0.000 1.201 46 G CA -0.207 44.873 45.100 -0.033 0.000 0.768 46 G HN 0.915 nan 8.290 nan 0.000 0.629 47 A N 1.638 124.453 122.820 -0.009 0.000 1.892 47 A HA -0.102 4.219 4.320 0.002 0.000 0.218 47 A C 2.366 179.916 177.584 -0.056 0.000 1.188 47 A CA 2.683 54.719 52.037 -0.002 0.000 0.631 47 A CB -0.436 18.614 19.000 0.083 0.000 0.822 47 A HN 1.294 nan 8.150 nan 0.000 0.447 48 K N -0.615 119.759 120.400 -0.043 0.000 2.001 48 K HA -0.247 4.075 4.320 0.002 0.000 0.214 48 K C 1.450 178.002 176.600 -0.079 0.000 1.050 48 K CA 2.023 58.279 56.287 -0.052 0.000 0.934 48 K CB -0.331 32.145 32.500 -0.040 0.000 0.718 48 K HN 0.391 nan 8.250 nan 0.000 0.443 49 D N 0.565 120.917 120.400 -0.081 0.000 2.178 49 D HA -0.107 4.534 4.640 0.002 0.000 0.202 49 D C 1.990 178.214 176.300 -0.127 0.000 0.974 49 D CA 0.960 54.906 54.000 -0.090 0.000 0.841 49 D CB -0.095 40.664 40.800 -0.069 0.000 0.953 49 D HN 0.327 nan 8.370 nan 0.000 0.478 50 I N 0.352 120.818 120.570 -0.173 0.000 2.163 50 I HA -0.220 3.951 4.170 0.002 0.000 0.240 50 I C 2.368 178.341 176.117 -0.241 0.000 1.081 50 I CA 0.665 61.809 61.300 -0.261 0.000 1.353 50 I CB -0.169 37.515 38.000 -0.526 0.000 1.054 50 I HN -0.111 nan 8.210 nan 0.000 0.407 51 V N 0.826 120.618 119.914 -0.204 0.000 2.343 51 V HA -0.275 3.847 4.120 0.002 0.000 0.247 51 V C 2.513 178.506 176.094 -0.167 0.000 1.051 51 V CA 2.120 64.329 62.300 -0.152 0.000 1.036 51 V CB -0.663 31.107 31.823 -0.090 0.000 0.654 51 V HN 0.442 nan 8.190 nan 0.000 0.451 52 E N 1.080 121.191 120.200 -0.148 0.000 2.110 52 E HA -0.263 4.088 4.350 0.002 0.000 0.193 52 E C 2.036 178.525 176.600 -0.184 0.000 0.988 52 E CA 1.782 58.094 56.400 -0.147 0.000 0.804 52 E CB -0.310 29.321 29.700 -0.115 0.000 0.745 52 E HN 0.493 nan 8.360 nan 0.000 0.458 53 K N 0.305 120.587 120.400 -0.197 0.000 2.026 53 K HA -0.046 4.276 4.320 0.002 0.000 0.208 53 K C 2.091 178.477 176.600 -0.357 0.000 1.048 53 K CA 1.613 57.749 56.287 -0.252 0.000 0.929 53 K CB -0.553 31.809 32.500 -0.231 0.000 0.713 53 K HN 0.285 nan 8.250 nan 0.000 0.439 54 L N -0.025 121.001 121.223 -0.329 0.000 2.046 54 L HA -0.137 4.204 4.340 0.002 0.000 0.208 54 L C 2.291 178.924 176.870 -0.396 0.000 1.077 54 L CA 0.904 55.526 54.840 -0.365 0.000 0.747 54 L CB -0.472 41.420 42.059 -0.277 0.000 0.896 54 L HN -0.003 nan 8.230 nan 0.000 0.432 55 V N -0.054 119.665 119.914 -0.325 0.000 2.515 55 V HA -0.236 3.885 4.120 0.002 0.000 0.250 55 V C 2.678 178.584 176.094 -0.314 0.000 1.058 55 V CA 1.871 63.989 62.300 -0.303 0.000 1.064 55 V CB -0.365 31.327 31.823 -0.219 0.000 0.675 55 V HN 0.636 nan 8.190 nan 0.000 0.461 56 S N -0.238 115.286 115.700 -0.293 0.000 2.474 56 S HA -0.007 4.465 4.470 0.002 0.000 0.235 56 S C 0.856 175.261 174.600 -0.325 0.000 0.997 56 S CA 0.319 58.361 58.200 -0.264 0.000 0.949 56 S CB -0.815 62.256 63.200 -0.216 0.000 0.766 56 S HN 0.491 nan 8.310 nan 0.000 0.517 57 L N 3.237 124.187 121.223 -0.455 0.000 2.615 57 L HA 0.127 4.468 4.340 0.002 0.000 0.271 57 L C -0.948 175.532 176.870 -0.650 0.000 1.183 57 L CA -1.220 53.285 54.840 -0.559 0.000 0.933 57 L CB -0.024 41.581 42.059 -0.757 0.000 1.199 57 L HN 0.170 nan 8.230 nan 0.000 0.487 58 P HA -0.187 nan 4.420 nan 0.000 0.229 58 P C 0.198 177.407 177.300 -0.153 0.000 1.150 58 P CA 0.708 63.673 63.100 -0.224 0.000 0.765 58 P CB -0.248 31.393 31.700 -0.097 0.000 0.783 59 F N -0.675 119.271 119.950 -0.006 0.000 2.406 59 F HA 0.348 4.875 4.527 0.001 0.000 0.327 59 F C 1.479 177.276 175.800 -0.004 0.000 1.153 59 F CA -0.834 57.170 58.000 0.007 0.000 1.218 59 F CB -0.318 38.700 39.000 0.031 0.000 1.215 59 F HN -0.296 nan 8.300 nan 0.000 0.570 60 Q N 0.112 120.091 119.800 0.299 0.000 2.350 60 Q HA 0.294 4.635 4.340 0.002 0.000 0.225 60 Q C -0.575 175.551 176.000 0.209 0.000 0.878 60 Q CA 0.261 56.172 55.803 0.180 0.000 0.935 60 Q CB 0.631 29.421 28.738 0.087 0.000 1.099 60 Q HN 0.635 nan 8.270 nan 0.000 0.527 61 K N 0.457 120.995 120.400 0.230 0.000 2.498 61 K HA 0.623 4.945 4.320 0.002 0.000 0.254 61 K C -1.785 174.796 176.600 -0.032 0.000 0.933 61 K CA -0.527 55.827 56.287 0.111 0.000 0.806 61 K CB 3.350 35.883 32.500 0.054 0.000 1.301 61 K HN -0.172 nan 8.250 nan 0.000 0.432 62 V N 1.710 121.572 119.914 -0.086 0.000 3.048 62 V HA 0.441 4.563 4.120 0.002 0.000 0.303 62 V C -2.058 173.975 176.094 -0.102 0.000 1.214 62 V CA -0.402 61.731 62.300 -0.278 0.000 0.984 62 V CB 2.433 33.852 31.823 -0.673 0.000 1.054 62 V HN 0.825 nan 8.190 nan 0.000 0.430 63 Q N 2.995 122.708 119.800 -0.146 0.000 2.285 63 Q HA 0.547 4.888 4.340 0.002 0.000 0.269 63 Q C -1.673 174.257 176.000 -0.116 0.000 1.030 63 Q CA -0.308 55.465 55.803 -0.051 0.000 0.788 63 Q CB 1.634 30.355 28.738 -0.028 0.000 1.266 63 Q HN 0.903 nan 8.270 nan 0.000 0.438 64 H N 1.780 120.781 119.070 -0.115 0.000 2.527 64 H HA 0.462 5.019 4.556 0.002 0.000 0.321 64 H C -0.600 174.688 175.328 -0.067 0.000 1.087 64 H CA -0.346 55.599 56.048 -0.172 0.000 1.337 64 H CB 1.045 30.558 29.762 -0.416 0.000 1.440 64 H HN 0.352 nan 8.280 nan 0.000 0.490 65 R N 4.649 125.213 120.500 0.107 0.000 2.343 65 R HA 0.323 4.665 4.340 0.002 0.000 0.320 65 R C -1.085 175.267 176.300 0.087 0.000 0.956 65 R CA -0.627 55.517 56.100 0.074 0.000 0.836 65 R CB 0.511 30.833 30.300 0.037 0.000 1.151 65 R HN 0.658 nan 8.270 nan 0.000 0.450 66 I N 4.282 124.886 120.570 0.056 0.000 2.342 66 I HA 0.110 4.281 4.170 0.002 0.000 0.291 66 I C 0.923 177.034 176.117 -0.011 0.000 1.010 66 I CA -0.157 61.165 61.300 0.036 0.000 1.308 66 I CB 2.007 40.059 38.000 0.086 0.000 1.400 66 I HN 0.692 nan 8.210 nan 0.000 0.488 67 T N 2.473 116.982 114.554 -0.076 0.000 3.045 67 T HA 0.054 4.405 4.350 0.002 0.000 0.239 67 T C 0.641 175.307 174.700 -0.056 0.000 1.008 67 T CA 0.547 62.600 62.100 -0.078 0.000 1.143 67 T CB 0.298 69.088 68.868 -0.130 0.000 0.894 67 T HN 0.764 nan 8.240 nan 0.000 0.451 68 T N -0.094 114.419 114.554 -0.070 0.000 2.909 68 T HA 0.736 5.087 4.350 0.002 0.000 0.299 68 T C -1.398 173.303 174.700 0.002 0.000 1.073 68 T CA -0.855 61.224 62.100 -0.035 0.000 0.999 68 T CB 2.001 70.837 68.868 -0.055 0.000 1.098 68 T HN 0.160 nan 8.240 nan 0.000 0.477 69 L N 2.116 123.359 121.223 0.034 0.000 2.541 69 L HA 0.551 4.892 4.340 0.002 0.000 0.266 69 L C -1.867 175.037 176.870 0.057 0.000 0.966 69 L CA -0.440 54.446 54.840 0.077 0.000 0.871 69 L CB 1.428 43.562 42.059 0.124 0.000 1.232 69 L HN 0.798 nan 8.230 nan 0.000 0.408 70 D N 4.574 125.002 120.400 0.048 0.000 2.787 70 D HA 0.701 5.342 4.640 0.002 0.000 0.246 70 D C -0.915 175.406 176.300 0.034 0.000 1.150 70 D CA -0.212 53.807 54.000 0.032 0.000 0.864 70 D CB 2.566 43.373 40.800 0.011 0.000 1.481 70 D HN 0.559 nan 8.370 nan 0.000 0.509 71 A N 2.034 124.871 122.820 0.028 0.000 2.423 71 A HA 0.741 5.063 4.320 0.002 0.000 0.304 71 A C -0.888 176.700 177.584 0.006 0.000 1.104 71 A CA -0.585 51.464 52.037 0.018 0.000 0.757 71 A CB 2.083 21.093 19.000 0.017 0.000 1.313 71 A HN 0.480 nan 8.150 nan 0.000 0.423 72 Q N 0.765 120.564 119.800 -0.003 0.000 2.377 72 Q HA 0.430 4.771 4.340 0.002 0.000 0.279 72 Q C -2.862 173.131 176.000 -0.011 0.000 1.049 72 Q CA -1.981 53.817 55.803 -0.008 0.000 0.825 72 Q CB 3.109 31.839 28.738 -0.014 0.000 1.401 72 Q HN 0.586 nan 8.270 nan 0.000 0.404 73 P HA 0.021 nan 4.420 nan 0.000 0.271 73 P C -0.505 176.788 177.300 -0.012 0.000 1.220 73 P CA 0.253 63.349 63.100 -0.007 0.000 0.768 73 P CB 1.119 32.811 31.700 -0.014 0.000 0.848 74 A N 2.916 125.738 122.820 0.004 0.000 2.169 74 A HA 0.190 4.512 4.320 0.002 0.000 0.212 74 A C 0.929 178.510 177.584 -0.005 0.000 1.153 74 A CA 1.159 53.185 52.037 -0.019 0.000 0.756 74 A CB -0.382 18.607 19.000 -0.019 0.000 0.813 74 A HN 0.759 nan 8.150 nan 0.000 0.471 75 S N -3.252 112.454 115.700 0.009 0.000 2.656 75 S HA 0.442 4.913 4.470 0.002 0.000 0.265 75 S C -3.021 171.527 174.600 -0.087 0.000 1.132 75 S CA -0.401 57.799 58.200 -0.000 0.000 0.819 75 S CB 0.398 63.664 63.200 0.109 0.000 1.119 75 S HN -0.114 nan 8.310 nan 0.000 0.476 76 P HA 0.233 nan 4.420 nan 0.000 0.245 76 P C -0.209 176.770 177.300 -0.534 0.000 1.212 76 P CA 0.651 63.481 63.100 -0.450 0.000 0.774 76 P CB -0.356 30.949 31.700 -0.659 0.000 0.999 77 Y N -1.131 119.168 120.300 -0.002 0.000 2.683 77 Y HA 0.429 4.980 4.550 0.001 0.000 0.297 77 Y C 1.788 177.685 175.900 -0.005 0.000 1.147 77 Y CA 0.078 58.175 58.100 -0.007 0.000 1.274 77 Y CB -0.170 38.282 38.460 -0.013 0.000 1.143 77 Y HN 0.009 nan 8.280 nan 0.000 0.527 78 G N -0.151 108.697 108.800 0.080 0.000 2.234 78 G HA2 -0.292 3.670 3.960 0.002 0.000 0.235 78 G HA3 -0.292 3.670 3.960 0.002 0.000 0.235 78 G C -0.057 174.907 174.900 0.107 0.000 0.997 78 G CA 0.118 45.265 45.100 0.078 0.000 0.623 78 G HN 0.436 nan 8.290 nan 0.000 0.514 79 D N 0.489 120.944 120.400 0.092 0.000 2.329 79 D HA 0.546 5.187 4.640 0.002 0.000 0.246 79 D C 0.191 176.534 176.300 0.071 0.000 1.111 79 D CA -0.349 53.695 54.000 0.075 0.000 0.941 79 D CB 1.970 42.821 40.800 0.085 0.000 1.169 79 D HN 0.444 nan 8.370 nan 0.000 0.441 80 V N 0.456 120.375 119.914 0.008 0.000 2.789 80 V HA 0.345 4.466 4.120 0.002 0.000 0.311 80 V C -0.565 175.550 176.094 0.036 0.000 1.073 80 V CA -1.061 61.218 62.300 -0.035 0.000 0.921 80 V CB 1.774 33.476 31.823 -0.202 0.000 1.009 80 V HN 0.531 nan 8.190 nan 0.000 0.426 81 L N 4.700 125.934 121.223 0.018 0.000 2.322 81 L HA 0.831 5.172 4.340 0.002 0.000 0.281 81 L C -0.779 176.109 176.870 0.031 0.000 1.014 81 L CA 0.006 54.865 54.840 0.030 0.000 0.815 81 L CB 1.735 43.775 42.059 -0.032 0.000 1.247 81 L HN 0.477 nan 8.230 nan 0.000 0.421 82 V N 5.961 125.922 119.914 0.078 0.000 2.638 82 V HA 0.510 4.632 4.120 0.002 0.000 0.306 82 V C -0.278 175.863 176.094 0.079 0.000 1.052 82 V CA -0.526 61.831 62.300 0.094 0.000 0.885 82 V CB 1.671 33.593 31.823 0.166 0.000 0.999 82 V HN 0.883 nan 8.190 nan 0.000 0.424 83 M N 5.553 125.182 119.600 0.048 0.000 2.294 83 M HA 0.741 5.223 4.480 0.002 0.000 0.335 83 M C -1.879 174.442 176.300 0.036 0.000 1.079 83 M CA -0.460 54.848 55.300 0.013 0.000 0.982 83 M CB 1.480 34.071 32.600 -0.014 0.000 1.651 83 M HN 0.595 nan 8.290 nan 0.000 0.437 84 I N 3.379 123.974 120.570 0.041 0.000 2.545 84 I HA 0.570 4.741 4.170 0.002 0.000 0.292 84 I C -0.231 175.819 176.117 -0.112 0.000 1.040 84 I CA -0.280 61.063 61.300 0.072 0.000 1.068 84 I CB 2.489 40.685 38.000 0.326 0.000 1.251 84 I HN 0.720 nan 8.210 nan 0.000 0.424 85 T N 1.171 115.566 114.554 -0.264 0.000 2.893 85 T HA 0.981 5.332 4.350 0.002 0.000 0.291 85 T C -0.270 174.004 174.700 -0.710 0.000 1.028 85 T CA -0.559 61.215 62.100 -0.544 0.000 0.995 85 T CB 2.023 70.696 68.868 -0.326 0.000 1.051 85 T HN 1.038 nan 8.240 nan 0.000 0.470 86 G N 1.215 109.317 108.800 -1.163 0.000 2.435 86 G HA2 0.535 4.496 3.960 0.002 0.000 0.296 86 G HA3 0.535 4.496 3.960 0.002 0.000 0.296 86 G C -2.253 172.369 174.900 -0.464 0.000 1.240 86 G CA -0.750 43.926 45.100 -0.706 0.000 0.872 86 G HN 0.738 nan 8.290 nan 0.000 0.480 87 D N -0.480 119.935 120.400 0.024 0.000 2.433 87 D HA 0.634 5.276 4.640 0.002 0.000 0.236 87 D C -1.080 175.349 176.300 0.215 0.000 1.026 87 D CA -0.331 53.753 54.000 0.140 0.000 0.884 87 D CB 2.599 43.416 40.800 0.028 0.000 1.384 87 D HN 0.259 nan 8.370 nan 0.000 0.477 88 L N 1.421 122.708 121.223 0.108 0.000 2.305 88 L HA 0.418 4.760 4.340 0.002 0.000 0.284 88 L C -1.040 175.771 176.870 -0.099 0.000 1.013 88 L CA -0.397 54.366 54.840 -0.129 0.000 0.819 88 L CB 1.135 43.106 42.059 -0.147 0.000 1.227 88 L HN 0.257 nan 8.230 nan 0.000 0.417 89 L N 6.423 127.560 121.223 -0.142 0.000 2.262 89 L HA 0.491 4.832 4.340 0.002 0.000 0.288 89 L C -0.542 176.238 176.870 -0.151 0.000 1.035 89 L CA -0.287 54.496 54.840 -0.095 0.000 0.820 89 L CB 0.994 43.016 42.059 -0.062 0.000 1.204 89 L HN 0.512 nan 8.230 nan 0.000 0.424 90 I N 3.474 123.973 120.570 -0.118 0.000 2.359 90 I HA 0.281 4.452 4.170 0.002 0.000 0.294 90 I C 0.222 176.310 176.117 -0.048 0.000 0.987 90 I CA -0.419 60.790 61.300 -0.152 0.000 1.225 90 I CB 1.216 39.157 38.000 -0.097 0.000 1.366 90 I HN 0.638 nan 8.210 nan 0.000 0.466 91 D N 4.081 124.459 120.400 -0.036 0.000 3.452 91 D HA -0.331 4.310 4.640 0.002 0.000 0.164 91 D C 1.283 177.590 176.300 0.011 0.000 1.074 91 D CA 1.843 55.857 54.000 0.023 0.000 1.069 91 D CB -0.213 40.624 40.800 0.062 0.000 0.527 91 D HN 0.728 nan 8.370 nan 0.000 0.558 92 E N 0.593 120.807 120.200 0.023 0.000 2.479 92 E HA 0.384 4.735 4.350 0.002 0.000 0.193 92 E C 0.933 177.542 176.600 0.016 0.000 1.049 92 E CA 1.453 57.864 56.400 0.017 0.000 0.870 92 E CB -0.750 28.963 29.700 0.020 0.000 0.944 92 E HN 0.722 nan 8.360 nan 0.000 0.492 93 E N -0.182 120.031 120.200 0.021 0.000 2.480 93 E HA 0.388 4.739 4.350 0.002 0.000 0.258 93 E C 1.237 177.844 176.600 0.012 0.000 0.984 93 E CA 0.369 56.783 56.400 0.024 0.000 0.930 93 E CB -0.439 29.286 29.700 0.041 0.000 0.936 93 E HN 0.757 nan 8.360 nan 0.000 0.466 94 Q N 2.297 122.103 119.800 0.010 0.000 2.269 94 Q HA -0.016 4.325 4.340 0.002 0.000 0.201 94 Q C 1.309 177.309 176.000 0.001 0.000 0.946 94 Q CA 0.920 56.725 55.803 0.003 0.000 0.877 94 Q CB -0.326 28.413 28.738 0.002 0.000 0.963 94 Q HN 0.809 nan 8.270 nan 0.000 0.472 95 N N 2.215 120.917 118.700 0.005 0.000 2.406 95 N HA 0.101 4.842 4.740 0.002 0.000 0.265 95 N C -2.513 173.001 175.510 0.007 0.000 1.203 95 N CA -1.399 51.650 53.050 -0.001 0.000 0.945 95 N CB 0.946 39.430 38.487 -0.005 0.000 1.165 95 N HN 0.287 nan 8.380 nan 0.000 0.485 96 P HA 0.065 nan 4.420 nan 0.000 0.275 96 P C -1.322 175.990 177.300 0.019 0.000 1.227 96 P CA -0.139 62.964 63.100 0.006 0.000 0.781 96 P CB 1.108 32.805 31.700 -0.005 0.000 0.906 97 Q N 2.616 122.448 119.800 0.054 0.000 2.333 97 Q HA 0.327 4.669 4.340 0.002 0.000 0.265 97 Q C 0.263 176.319 176.000 0.093 0.000 0.989 97 Q CA -0.494 55.364 55.803 0.091 0.000 0.842 97 Q CB 1.929 30.776 28.738 0.181 0.000 1.262 97 Q HN 0.431 nan 8.270 nan 0.000 0.451 98 R N 2.086 122.607 120.500 0.035 0.000 2.590 98 R HA 0.365 4.706 4.340 0.002 0.000 0.274 98 R C -0.003 176.303 176.300 0.011 0.000 1.061 98 R CA 0.205 56.291 56.100 -0.022 0.000 1.081 98 R CB 0.285 30.534 30.300 -0.086 0.000 0.984 98 R HN 0.496 nan 8.270 nan 0.000 0.448 99 F N -1.789 118.071 119.950 -0.151 0.000 2.629 99 F HA 0.666 5.194 4.527 0.001 0.000 0.316 99 F C -1.100 174.543 175.800 -0.262 0.000 1.081 99 F CA -0.951 56.875 58.000 -0.290 0.000 0.954 99 F CB 1.875 40.719 39.000 -0.260 0.000 1.337 99 F HN 0.214 nan 8.300 nan 0.000 0.474 100 S N 1.330 116.904 115.700 -0.209 0.000 2.547 100 S HA 0.601 5.072 4.470 0.002 0.000 0.281 100 S C -1.547 173.032 174.600 -0.035 0.000 1.118 100 S CA -0.695 57.389 58.200 -0.194 0.000 0.947 100 S CB 1.818 64.897 63.200 -0.201 0.000 1.053 100 S HN 0.821 nan 8.310 nan 0.000 0.482 101 Q N 1.710 121.545 119.800 0.058 0.000 2.377 101 Q HA 0.730 5.072 4.340 0.002 0.000 0.279 101 Q C -2.127 173.786 176.000 -0.145 0.000 1.049 101 Q CA -0.591 55.222 55.803 0.016 0.000 0.825 101 Q CB 1.783 30.628 28.738 0.179 0.000 1.401 101 Q HN 0.495 nan 8.270 nan 0.000 0.404 102 V N 3.796 123.578 119.914 -0.220 0.000 2.656 102 V HA 0.606 4.728 4.120 0.002 0.000 0.307 102 V C -1.143 174.831 176.094 -0.199 0.000 1.051 102 V CA -0.475 61.730 62.300 -0.158 0.000 0.893 102 V CB 1.645 33.447 31.823 -0.035 0.000 0.999 102 V HN 0.696 nan 8.190 nan 0.000 0.426 103 F N 2.796 122.789 119.950 0.071 0.000 2.520 103 F HA 0.529 5.058 4.527 0.004 0.000 0.322 103 F C -0.199 175.657 175.800 0.093 0.000 1.103 103 F CA -0.748 57.285 58.000 0.055 0.000 0.926 103 F CB 1.908 40.887 39.000 -0.036 0.000 1.154 103 F HN 0.546 nan 8.300 nan 0.000 0.453 104 H N 4.595 123.792 119.070 0.212 0.000 2.638 104 H HA 0.500 5.058 4.556 0.003 0.000 0.303 104 H C -1.361 173.960 175.328 -0.011 0.000 1.034 104 H CA -0.808 55.295 56.048 0.092 0.000 1.225 104 H CB 0.474 30.332 29.762 0.160 0.000 1.394 104 H HN 0.526 nan 8.280 nan 0.000 0.477 105 L N 5.933 127.084 121.223 -0.120 0.000 2.289 105 L HA 0.342 4.683 4.340 0.002 0.000 0.285 105 L C -0.255 176.356 176.870 -0.430 0.000 1.049 105 L CA -0.769 53.813 54.840 -0.429 0.000 0.804 105 L CB 1.237 42.842 42.059 -0.757 0.000 1.195 105 L HN 0.470 nan 8.230 nan 0.000 0.428 106 I N 4.546 124.797 120.570 -0.533 0.000 2.404 106 I HA 0.360 4.531 4.170 0.002 0.000 0.293 106 I C -2.084 173.941 176.117 -0.152 0.000 0.992 106 I CA -2.743 58.284 61.300 -0.455 0.000 1.149 106 I CB 1.530 38.999 38.000 -0.884 0.000 1.315 106 I HN 0.307 nan 8.210 nan 0.000 0.446 107 P HA 0.066 nan 4.420 nan 0.000 0.265 107 P C -0.672 176.558 177.300 -0.117 0.000 1.193 107 P CA 0.214 63.199 63.100 -0.192 0.000 0.765 107 P CB 1.391 33.002 31.700 -0.147 0.000 0.823 108 D N 2.035 122.331 120.400 -0.174 0.000 2.591 108 D HA 0.336 4.977 4.640 0.002 0.000 0.222 108 D C 0.658 176.896 176.300 -0.103 0.000 1.360 108 D CA 0.280 54.256 54.000 -0.040 0.000 0.967 108 D CB 1.431 42.306 40.800 0.124 0.000 1.456 108 D HN 0.608 nan 8.370 nan 0.000 0.588 109 G N 4.665 113.415 108.800 -0.084 0.000 2.583 109 G HA2 -0.332 3.629 3.960 0.002 0.000 0.292 109 G HA3 -0.332 3.629 3.960 0.002 0.000 0.292 109 G C 0.598 175.417 174.900 -0.135 0.000 1.203 109 G CA 0.511 45.559 45.100 -0.086 0.000 0.987 109 G HN 0.686 nan 8.290 nan 0.000 0.554 110 N N 0.958 119.580 118.700 -0.130 0.000 2.279 110 N HA 0.371 5.113 4.740 0.002 0.000 0.226 110 N C 0.580 175.965 175.510 -0.208 0.000 1.126 110 N CA 1.096 54.056 53.050 -0.151 0.000 0.846 110 N CB 1.166 39.595 38.487 -0.096 0.000 1.050 110 N HN 0.752 nan 8.380 nan 0.000 0.502 111 S N -0.970 114.560 115.700 -0.282 0.000 3.939 111 S HA 0.648 5.120 4.470 0.002 0.000 0.302 111 S C -1.787 172.406 174.600 -0.678 0.000 1.108 111 S CA -0.410 57.590 58.200 -0.333 0.000 1.225 111 S CB 0.478 63.653 63.200 -0.041 0.000 1.467 111 S HN 0.114 nan 8.310 nan 0.000 0.735 112 Y N -0.274 119.778 120.300 -0.414 0.000 2.728 112 Y HA 0.629 5.181 4.550 0.003 0.000 0.330 112 Y C -1.105 174.532 175.900 -0.439 0.000 1.234 112 Y CA -0.943 56.799 58.100 -0.597 0.000 1.070 112 Y CB 1.215 39.049 38.460 -1.042 0.000 1.300 112 Y HN 0.762 nan 8.280 nan 0.000 0.467 113 Y N -2.017 118.168 120.300 -0.192 0.000 2.553 113 Y HA 0.816 5.368 4.550 0.002 0.000 0.347 113 Y C -1.781 174.051 175.900 -0.114 0.000 1.019 113 Y CA -1.867 56.187 58.100 -0.076 0.000 1.032 113 Y CB 0.737 39.202 38.460 0.008 0.000 1.284 113 Y HN 0.310 nan 8.280 nan 0.000 0.466 114 V N 4.974 124.923 119.914 0.060 0.000 2.385 114 V HA 0.095 4.216 4.120 0.002 0.000 0.269 114 V C 0.166 176.412 176.094 0.253 0.000 1.043 114 V CA 0.067 62.351 62.300 -0.027 0.000 0.906 114 V CB 0.342 32.032 31.823 -0.221 0.000 0.995 114 V HN 0.971 nan 8.190 nan 0.000 0.467 115 F N 4.066 123.993 119.950 -0.038 0.000 2.274 115 F HA 0.286 4.813 4.527 0.001 0.000 0.288 115 F C 1.115 177.045 175.800 0.216 0.000 1.069 115 F CA 0.657 58.716 58.000 0.098 0.000 1.343 115 F CB 0.542 39.435 39.000 -0.177 0.000 1.089 115 F HN 0.446 nan 8.300 nan 0.000 0.517 116 N N 1.069 119.993 118.700 0.373 0.000 2.321 116 N HA 0.187 4.928 4.740 0.002 0.000 0.299 116 N C -1.872 173.861 175.510 0.371 0.000 1.048 116 N CA -0.288 52.958 53.050 0.325 0.000 0.836 116 N CB 1.722 40.453 38.487 0.406 0.000 1.269 116 N HN 0.068 nan 8.380 nan 0.000 0.486 117 D N 2.476 123.075 120.400 0.330 0.000 2.602 117 D HA 0.409 5.050 4.640 0.002 0.000 0.245 117 D C -1.092 175.346 176.300 0.230 0.000 1.325 117 D CA -0.277 53.941 54.000 0.364 0.000 0.952 117 D CB 0.879 42.019 40.800 0.565 0.000 1.317 117 D HN 0.393 nan 8.370 nan 0.000 0.577 118 I N 3.718 124.366 120.570 0.130 0.000 2.436 118 I HA 0.459 4.630 4.170 0.002 0.000 0.289 118 I C -0.953 175.232 176.117 0.112 0.000 1.010 118 I CA -1.078 60.289 61.300 0.113 0.000 1.098 118 I CB 1.823 39.859 38.000 0.060 0.000 1.266 118 I HN 0.251 nan 8.210 nan 0.000 0.434 119 F N 6.678 126.592 119.950 -0.061 0.000 2.547 119 F HA 0.654 5.183 4.527 0.003 0.000 0.316 119 F C -0.957 174.712 175.800 -0.218 0.000 1.121 119 F CA -0.453 57.460 58.000 -0.145 0.000 0.911 119 F CB 1.332 40.200 39.000 -0.220 0.000 1.179 119 F HN 0.299 nan 8.300 nan 0.000 0.443 120 R N 6.269 126.231 120.500 -0.897 0.000 2.621 120 R HA 0.527 4.868 4.340 0.002 0.000 0.284 120 R C -1.754 174.078 176.300 -0.781 0.000 0.998 120 R CA -0.829 54.885 56.100 -0.643 0.000 0.895 120 R CB 2.446 32.565 30.300 -0.302 0.000 1.195 120 R HN 0.775 nan 8.270 nan 0.000 0.450 121 L N 1.622 122.570 121.223 -0.459 0.000 2.331 121 L HA 0.460 4.801 4.340 0.002 0.000 0.275 121 L C 0.125 176.953 176.870 -0.069 0.000 1.022 121 L CA -0.531 54.184 54.840 -0.209 0.000 0.812 121 L CB 1.773 43.836 42.059 0.006 0.000 1.257 121 L HN 0.599 nan 8.230 nan 0.000 0.435 122 N N 2.003 120.693 118.700 -0.016 0.000 2.936 122 N HA 0.137 4.879 4.740 0.002 0.000 0.243 122 N C -1.075 174.480 175.510 0.075 0.000 1.149 122 N CA -0.542 52.512 53.050 0.007 0.000 0.914 122 N CB 0.473 38.934 38.487 -0.043 0.000 1.179 122 N HN 0.386 nan 8.380 nan 0.000 0.502 123 Y N 2.507 122.801 120.300 -0.009 0.000 2.497 123 Y HA 0.187 4.737 4.550 0.001 0.000 0.334 123 Y C 0.020 175.924 175.900 0.005 0.000 1.199 123 Y CA 0.078 58.185 58.100 0.012 0.000 1.425 123 Y CB 0.600 39.080 38.460 0.033 0.000 1.291 123 Y HN 0.404 nan 8.280 nan 0.000 0.562 124 S N 0.000 115.266 115.700 -0.723 0.000 2.498 124 S HA 0.000 4.471 4.470 0.002 0.000 0.327 124 S CA 0.000 57.857 58.200 -0.572 0.000 1.107 124 S CB 0.000 63.045 63.200 -0.258 0.000 0.593 124 S HN 0.000 nan 8.310 nan 0.000 0.517