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 3mul_1_A DATA FIRST_RESID 40 DATA SEQUENCE MGSTNPPPPE TSNPNKPKRQ TNQLQYLLRV VLKTLWKHQF AWPFQQPVDA DATA SEQUENCE VKLNLPDYYK IIKTPMDMGT IKKRLENNYY WNAQECIQDF NTMFTNCYIY DATA SEQUENCE NKPGDDIVLM AEALEKLFLQ KINELPT 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 40 M HA 0.000 nan 4.480 nan 0.000 0.227 40 M C 0.000 176.307 176.300 0.011 0.000 1.140 40 M CA 0.000 55.305 55.300 0.008 0.000 0.988 40 M CB 0.000 32.605 32.600 0.008 0.000 1.302 41 G N 0.773 109.579 108.800 0.011 0.000 2.636 41 G HA2 0.429 4.219 3.960 -0.283 0.000 0.246 41 G HA3 0.429 4.219 3.960 -0.283 0.000 0.246 41 G C 0.104 175.014 174.900 0.018 0.000 1.216 41 G CA -0.144 44.965 45.100 0.014 0.000 0.854 41 G HN 0.380 nan 8.290 nan 0.000 0.572 42 S N -0.459 115.256 115.700 0.025 0.000 2.568 42 S HA 0.425 4.725 4.470 -0.283 0.000 0.282 42 S C 0.801 175.417 174.600 0.027 0.000 1.338 42 S CA 0.275 58.496 58.200 0.035 0.000 1.045 42 S CB 0.703 63.933 63.200 0.049 0.000 0.873 42 S HN 1.005 nan 8.310 nan 0.000 0.516 43 T N 0.629 115.198 114.554 0.026 0.000 2.906 43 T HA 0.498 4.678 4.350 -0.283 0.000 0.295 43 T C -0.779 173.924 174.700 0.007 0.000 1.075 43 T CA -1.174 60.931 62.100 0.008 0.000 1.005 43 T CB 0.918 69.780 68.868 -0.011 0.000 1.136 43 T HN 0.396 nan 8.240 nan 0.000 0.498 44 N N 2.568 121.252 118.700 -0.026 0.000 2.524 44 N HA 0.475 5.045 4.740 -0.283 0.000 0.283 44 N C -2.165 173.222 175.510 -0.206 0.000 1.142 44 N CA -1.231 51.759 53.050 -0.100 0.000 0.984 44 N CB 0.739 39.188 38.487 -0.063 0.000 1.155 44 N HN 0.600 nan 8.380 nan 0.000 0.467 45 P HA 0.204 nan 4.420 nan 0.000 0.271 45 P C -2.492 174.665 177.300 -0.238 0.000 1.233 45 P CA -0.731 62.171 63.100 -0.330 0.000 0.789 45 P CB -0.641 30.769 31.700 -0.483 0.000 0.951 46 P HA 0.179 nan 4.420 nan 0.000 0.269 46 P C -2.223 175.001 177.300 -0.126 0.000 1.209 46 P CA -0.956 62.075 63.100 -0.115 0.000 0.776 46 P CB -0.956 30.695 31.700 -0.081 0.000 0.876 47 P HA 0.274 nan 4.420 nan 0.000 0.272 47 P C -2.426 174.829 177.300 -0.076 0.000 1.240 47 P CA -1.283 61.769 63.100 -0.081 0.000 0.791 47 P CB -1.089 30.573 31.700 -0.063 0.000 0.978 48 P HA 0.047 nan 4.420 nan 0.000 0.268 48 P C -0.001 177.230 177.300 -0.115 0.000 1.208 48 P CA 0.069 63.120 63.100 -0.081 0.000 0.777 48 P CB 0.201 31.848 31.700 -0.088 0.000 0.875 49 E N -0.226 119.905 120.200 -0.114 0.000 2.383 49 E HA 0.145 4.325 4.350 -0.283 0.000 0.264 49 E C -0.019 176.399 176.600 -0.302 0.000 1.050 49 E CA -0.368 55.956 56.400 -0.127 0.000 0.896 49 E CB 0.281 29.965 29.700 -0.028 0.000 0.982 49 E HN 0.486 nan 8.360 nan 0.000 0.424 50 T N -0.782 113.617 114.554 -0.259 0.000 3.040 50 T HA 0.214 4.394 4.350 -0.283 0.000 0.266 50 T C 0.221 174.806 174.700 -0.192 0.000 1.005 50 T CA -0.468 61.400 62.100 -0.387 0.000 0.906 50 T CB 0.379 69.102 68.868 -0.242 0.000 1.082 50 T HN 0.220 nan 8.240 nan 0.000 0.531 51 S N 1.989 117.686 115.700 -0.005 0.000 2.541 51 S HA 0.718 5.018 4.470 -0.283 0.000 0.280 51 S C -1.493 173.220 174.600 0.189 0.000 1.112 51 S CA -0.766 57.512 58.200 0.129 0.000 0.925 51 S CB 1.685 64.913 63.200 0.046 0.000 1.067 51 S HN 0.387 nan 8.310 nan 0.000 0.479 52 N N 2.468 121.271 118.700 0.172 0.000 2.875 52 N HA 0.316 4.886 4.740 -0.283 0.000 0.253 52 N C -2.752 172.771 175.510 0.022 0.000 1.296 52 N CA -1.305 51.800 53.050 0.091 0.000 0.816 52 N CB 1.657 40.207 38.487 0.104 0.000 1.504 52 N HN 0.127 nan 8.380 nan 0.000 0.582 53 P HA 0.058 nan 4.420 nan 0.000 0.225 53 P C 0.453 177.750 177.300 -0.005 0.000 1.148 53 P CA 0.854 63.958 63.100 0.008 0.000 0.779 53 P CB 0.388 32.094 31.700 0.010 0.000 0.780 54 N N -0.930 117.762 118.700 -0.014 0.000 2.270 54 N HA 0.007 4.577 4.740 -0.283 0.000 0.198 54 N C 0.426 175.908 175.510 -0.045 0.000 1.117 54 N CA 0.258 53.294 53.050 -0.023 0.000 0.845 54 N CB 0.021 38.496 38.487 -0.019 0.000 0.980 54 N HN 0.222 nan 8.380 nan 0.000 0.486 55 K N 1.839 122.197 120.400 -0.069 0.000 2.201 55 K HA 0.314 4.464 4.320 -0.283 0.000 0.278 55 K C -2.616 173.937 176.600 -0.078 0.000 1.027 55 K CA -1.660 54.555 56.287 -0.121 0.000 0.909 55 K CB 1.070 33.422 32.500 -0.246 0.000 1.062 55 K HN -0.197 nan 8.250 nan 0.000 0.465 56 P HA 0.010 nan 4.420 nan 0.000 0.268 56 P C -1.391 176.081 177.300 0.287 0.000 1.205 56 P CA 0.116 63.270 63.100 0.089 0.000 0.771 56 P CB 0.544 32.143 31.700 -0.169 0.000 0.858 57 K N 1.619 122.252 120.400 0.388 0.000 2.533 57 K HA 0.742 4.892 4.320 -0.283 0.000 0.272 57 K C -0.866 175.779 176.600 0.076 0.000 0.985 57 K CA -1.159 55.286 56.287 0.263 0.000 0.876 57 K CB 2.498 35.047 32.500 0.081 0.000 1.452 57 K HN 0.280 nan 8.250 nan 0.000 0.439 58 R N -0.343 120.102 120.500 -0.092 0.000 2.764 58 R HA 0.412 4.582 4.340 -0.283 0.000 0.270 58 R C -1.198 175.037 176.300 -0.108 0.000 1.014 58 R CA -0.920 55.041 56.100 -0.233 0.000 0.904 58 R CB 1.982 31.928 30.300 -0.590 0.000 1.236 58 R HN 0.810 nan 8.270 nan 0.000 0.466 59 Q N 0.624 120.369 119.800 -0.093 0.000 2.325 59 Q HA 0.506 4.676 4.340 -0.283 0.000 0.262 59 Q C -0.254 175.703 176.000 -0.072 0.000 0.968 59 Q CA -0.874 54.904 55.803 -0.040 0.000 0.877 59 Q CB 1.557 30.287 28.738 -0.013 0.000 1.253 59 Q HN 0.711 nan 8.270 nan 0.000 0.448 60 T N -1.479 113.043 114.554 -0.054 0.000 2.932 60 T HA 0.422 4.603 4.350 -0.283 0.000 0.289 60 T C 0.486 175.176 174.700 -0.016 0.000 1.039 60 T CA -0.610 61.451 62.100 -0.064 0.000 1.024 60 T CB 1.180 69.991 68.868 -0.096 0.000 1.090 60 T HN 0.481 nan 8.240 nan 0.000 0.496 61 N N 0.808 119.497 118.700 -0.019 0.000 2.137 61 N HA -0.143 4.427 4.740 -0.283 0.000 0.190 61 N C 1.820 177.351 175.510 0.035 0.000 1.017 61 N CA 1.458 54.512 53.050 0.006 0.000 0.859 61 N CB -0.269 38.209 38.487 -0.017 0.000 1.002 61 N HN 0.689 nan 8.380 nan 0.000 0.428 62 Q N 0.193 119.997 119.800 0.007 0.000 2.119 62 Q HA 0.025 4.195 4.340 -0.283 0.000 0.201 62 Q C 2.166 178.229 176.000 0.105 0.000 0.972 62 Q CA 0.695 56.517 55.803 0.032 0.000 0.847 62 Q CB -0.012 28.719 28.738 -0.011 0.000 0.903 62 Q HN 0.366 nan 8.270 nan 0.000 0.433 63 L N 0.268 121.534 121.223 0.072 0.000 2.109 63 L HA -0.175 3.995 4.340 -0.283 0.000 0.207 63 L C 2.390 179.333 176.870 0.121 0.000 1.086 63 L CA 0.911 55.809 54.840 0.097 0.000 0.760 63 L CB -0.185 41.929 42.059 0.092 0.000 0.910 63 L HN 0.254 nan 8.230 nan 0.000 0.437 64 Q N -1.004 118.859 119.800 0.104 0.000 2.061 64 Q HA -0.284 3.886 4.340 -0.283 0.000 0.204 64 Q C 2.084 178.160 176.000 0.126 0.000 0.984 64 Q CA 2.179 58.041 55.803 0.099 0.000 0.846 64 Q CB -0.291 28.493 28.738 0.077 0.000 0.902 64 Q HN 0.467 nan 8.270 nan 0.000 0.421 65 Y N 1.033 121.345 120.300 0.021 0.000 2.145 65 Y HA -0.223 4.156 4.550 -0.284 0.000 0.286 65 Y C 1.853 177.776 175.900 0.038 0.000 1.145 65 Y CA 1.330 59.441 58.100 0.018 0.000 1.148 65 Y CB -0.190 38.270 38.460 0.000 0.000 0.981 65 Y HN 0.027 nan 8.280 nan 0.000 0.507 66 L N -0.595 120.737 121.223 0.182 0.000 2.081 66 L HA -0.251 3.919 4.340 -0.283 0.000 0.212 66 L C 2.336 179.266 176.870 0.101 0.000 1.080 66 L CA 1.276 56.195 54.840 0.133 0.000 0.754 66 L CB -0.595 41.584 42.059 0.200 0.000 0.893 66 L HN 0.375 nan 8.230 nan 0.000 0.433 67 L N -0.067 121.204 121.223 0.081 0.000 2.049 67 L HA -0.101 4.069 4.340 -0.283 0.000 0.203 67 L C 3.019 179.879 176.870 -0.015 0.000 1.074 67 L CA 2.224 57.097 54.840 0.055 0.000 0.749 67 L CB -0.763 41.328 42.059 0.053 0.000 0.907 67 L HN 0.074 nan 8.230 nan 0.000 0.439 68 R N -1.066 119.405 120.500 -0.048 0.000 2.090 68 R HA 0.092 4.262 4.340 -0.283 0.000 0.228 68 R C 1.950 178.175 176.300 -0.125 0.000 1.110 68 R CA 1.897 57.957 56.100 -0.067 0.000 0.973 68 R CB -1.586 28.692 30.300 -0.037 0.000 0.869 68 R HN 0.398 nan 8.270 nan 0.000 0.440 69 V N -0.818 118.934 119.914 -0.271 0.000 2.602 69 V HA -0.004 3.946 4.120 -0.283 0.000 0.235 69 V C 2.444 178.382 176.094 -0.261 0.000 1.087 69 V CA 0.952 63.026 62.300 -0.375 0.000 1.117 69 V CB 0.361 31.691 31.823 -0.822 0.000 0.820 69 V HN 0.284 nan 8.190 nan 0.000 0.490 70 V N 0.311 120.044 119.914 -0.303 0.000 2.244 70 V HA -0.237 3.713 4.120 -0.283 0.000 0.244 70 V C 2.311 178.451 176.094 0.076 0.000 1.042 70 V CA 2.428 64.668 62.300 -0.099 0.000 1.006 70 V CB -0.504 31.279 31.823 -0.067 0.000 0.641 70 V HN 0.488 nan 8.190 nan 0.000 0.446 71 L N -0.301 121.015 121.223 0.155 0.000 2.027 71 L HA -0.143 4.027 4.340 -0.283 0.000 0.206 71 L C 2.503 179.512 176.870 0.233 0.000 1.074 71 L CA 1.856 56.879 54.840 0.304 0.000 0.745 71 L CB -0.341 41.895 42.059 0.296 0.000 0.898 71 L HN 0.174 nan 8.230 nan 0.000 0.433 72 K N -1.205 119.256 120.400 0.102 0.000 2.362 72 K HA -0.071 4.079 4.320 -0.283 0.000 0.200 72 K C 1.696 178.386 176.600 0.149 0.000 1.046 72 K CA 1.430 57.765 56.287 0.080 0.000 0.952 72 K CB 0.025 32.514 32.500 -0.017 0.000 0.753 72 K HN 0.436 nan 8.250 nan 0.000 0.466 73 T N 0.938 115.568 114.554 0.127 0.000 2.901 73 T HA -0.023 4.157 4.350 -0.283 0.000 0.252 73 T C 1.537 176.360 174.700 0.206 0.000 1.035 73 T CA 0.356 62.535 62.100 0.131 0.000 1.142 73 T CB -0.044 68.863 68.868 0.064 0.000 0.869 73 T HN -0.016 nan 8.240 nan 0.000 0.442 74 L N 0.856 122.215 121.223 0.226 0.000 2.079 74 L HA -0.019 4.152 4.340 -0.283 0.000 0.210 74 L C 2.036 179.112 176.870 0.342 0.000 1.081 74 L CA 1.402 56.400 54.840 0.264 0.000 0.752 74 L CB -0.904 41.317 42.059 0.269 0.000 0.896 74 L HN 0.497 nan 8.230 nan 0.000 0.433 75 W N 0.525 121.925 121.300 0.167 0.000 2.374 75 W HA -0.218 4.274 4.660 -0.280 0.000 0.288 75 W C 1.901 178.520 176.519 0.166 0.000 1.218 75 W CA 1.285 58.728 57.345 0.163 0.000 1.245 75 W CB 0.072 29.607 29.460 0.125 0.000 1.126 75 W HN 0.212 nan 8.180 nan 0.000 0.545 76 K N -0.866 119.743 120.400 0.349 0.000 2.459 76 K HA -0.079 4.071 4.320 -0.283 0.000 0.193 76 K C 0.880 177.572 176.600 0.154 0.000 1.030 76 K CA 0.049 56.472 56.287 0.227 0.000 1.026 76 K CB -0.290 32.320 32.500 0.184 0.000 0.809 76 K HN -0.024 nan 8.250 nan 0.000 0.504 77 H N 2.327 121.454 119.070 0.095 0.000 2.790 77 H HA -0.049 4.341 4.556 -0.277 0.000 0.358 77 H C 1.117 176.472 175.328 0.044 0.000 1.103 77 H CA 0.657 56.732 56.048 0.044 0.000 1.426 77 H CB 1.093 30.893 29.762 0.064 0.000 1.424 77 H HN 0.229 nan 8.280 nan 0.000 0.599 78 Q N 2.967 122.510 119.800 -0.427 0.000 2.308 78 Q HA -0.146 4.024 4.340 -0.283 0.000 0.209 78 Q C 0.263 176.451 176.000 0.313 0.000 0.985 78 Q CA 1.560 57.273 55.803 -0.150 0.000 0.881 78 Q CB -0.045 28.454 28.738 -0.399 0.000 0.917 78 Q HN 0.424 nan 8.270 nan 0.000 0.443 79 F N -0.167 120.063 119.950 0.466 0.000 2.664 79 F HA 0.485 4.849 4.527 -0.273 0.000 0.303 79 F C 1.855 177.744 175.800 0.148 0.000 1.092 79 F CA -0.768 57.412 58.000 0.300 0.000 1.305 79 F CB -0.082 39.107 39.000 0.314 0.000 1.054 79 F HN 0.164 nan 8.300 nan 0.000 0.565 80 A N 1.076 124.117 122.820 0.368 0.000 2.014 80 A HA -0.112 4.038 4.320 -0.283 0.000 0.218 80 A C 2.077 179.684 177.584 0.039 0.000 1.163 80 A CA 0.983 53.144 52.037 0.207 0.000 0.652 80 A CB -1.167 17.881 19.000 0.081 0.000 0.808 80 A HN 0.611 nan 8.150 nan 0.000 0.449 81 W N 0.396 121.702 121.300 0.010 0.000 2.325 81 W HA -0.107 4.404 4.660 -0.247 0.000 0.299 81 W C -1.600 174.792 176.519 -0.212 0.000 1.215 81 W CA 1.505 58.770 57.345 -0.133 0.000 1.244 81 W CB -2.261 27.145 29.460 -0.090 0.000 1.140 81 W HN 0.286 nan 8.180 nan 0.000 0.523 82 P HA -0.062 nan 4.420 nan 0.000 0.233 82 P C 0.783 177.551 177.300 -0.887 0.000 1.167 82 P CA 1.309 63.809 63.100 -1.000 0.000 0.770 82 P CB -0.557 30.142 31.700 -1.669 0.000 0.837 83 F N -1.550 118.234 119.950 -0.275 0.000 2.678 83 F HA 0.252 4.561 4.527 -0.363 0.000 0.305 83 F C 1.846 177.523 175.800 -0.204 0.000 1.090 83 F CA 0.075 57.941 58.000 -0.223 0.000 1.272 83 F CB -0.451 38.429 39.000 -0.201 0.000 1.060 83 F HN -0.158 nan 8.300 nan 0.000 0.576 84 Q N 0.847 120.557 119.800 -0.151 0.000 2.444 84 Q HA 0.032 4.202 4.340 -0.283 0.000 0.206 84 Q C 0.310 176.302 176.000 -0.013 0.000 0.948 84 Q CA 0.287 55.929 55.803 -0.268 0.000 0.946 84 Q CB 0.276 28.656 28.738 -0.597 0.000 1.027 84 Q HN 0.368 nan 8.270 nan 0.000 0.513 85 Q N -1.358 118.429 119.800 -0.021 0.000 2.575 85 Q HA 0.433 4.603 4.340 -0.283 0.000 0.290 85 Q C -3.152 172.832 176.000 -0.028 0.000 0.963 85 Q CA -2.592 53.217 55.803 0.011 0.000 0.783 85 Q CB 0.609 29.357 28.738 0.016 0.000 1.467 85 Q HN -0.255 nan 8.270 nan 0.000 0.402 86 P HA 0.047 nan 4.420 nan 0.000 0.267 86 P C -0.244 177.029 177.300 -0.046 0.000 1.200 86 P CA -0.205 62.892 63.100 -0.004 0.000 0.772 86 P CB 0.431 32.141 31.700 0.017 0.000 0.855 87 V N 3.430 123.284 119.914 -0.101 0.000 2.509 87 V HA -0.091 3.859 4.120 -0.283 0.000 0.297 87 V C 0.938 176.962 176.094 -0.116 0.000 1.014 87 V CA 0.849 62.971 62.300 -0.297 0.000 1.127 87 V CB -0.306 31.010 31.823 -0.845 0.000 0.925 87 V HN 0.553 nan 8.190 nan 0.000 0.480 88 D N 4.799 125.120 120.400 -0.132 0.000 2.494 88 D HA 0.382 4.852 4.640 -0.283 0.000 0.217 88 D C 0.901 177.164 176.300 -0.062 0.000 1.153 88 D CA 0.115 54.089 54.000 -0.042 0.000 0.954 88 D CB 1.278 42.056 40.800 -0.038 0.000 1.034 88 D HN 0.585 nan 8.370 nan 0.000 0.518 89 A N 2.915 125.740 122.820 0.007 0.000 2.015 89 A HA -0.078 4.072 4.320 -0.283 0.000 0.219 89 A C 2.134 179.731 177.584 0.021 0.000 1.163 89 A CA 0.800 52.823 52.037 -0.023 0.000 0.646 89 A CB -0.053 19.023 19.000 0.127 0.000 0.806 89 A HN 0.456 nan 8.150 nan 0.000 0.448 90 V N 0.235 120.173 119.914 0.040 0.000 2.323 90 V HA -0.236 3.714 4.120 -0.283 0.000 0.244 90 V C 2.507 178.605 176.094 0.006 0.000 1.041 90 V CA 2.239 64.555 62.300 0.027 0.000 1.025 90 V CB -0.609 31.229 31.823 0.024 0.000 0.656 90 V HN 0.678 nan 8.190 nan 0.000 0.451 91 K N 0.047 120.443 120.400 -0.006 0.000 2.057 91 K HA -0.134 4.016 4.320 -0.283 0.000 0.207 91 K C 1.919 178.509 176.600 -0.016 0.000 1.049 91 K CA 1.599 57.879 56.287 -0.013 0.000 0.931 91 K CB -0.168 32.322 32.500 -0.018 0.000 0.714 91 K HN 0.410 nan 8.250 nan 0.000 0.440 92 L N 0.713 121.916 121.223 -0.033 0.000 2.599 92 L HA 0.059 4.229 4.340 -0.283 0.000 0.230 92 L C -0.319 176.545 176.870 -0.011 0.000 1.141 92 L CA 0.128 54.946 54.840 -0.036 0.000 0.877 92 L CB -0.545 41.458 42.059 -0.094 0.000 1.009 92 L HN 0.302 nan 8.230 nan 0.000 0.447 93 N N 0.572 119.273 118.700 0.002 0.000 2.714 93 N HA -0.196 4.375 4.740 -0.283 0.000 0.253 93 N C -0.577 174.958 175.510 0.041 0.000 1.024 93 N CA 0.184 53.247 53.050 0.023 0.000 0.726 93 N CB -1.165 37.336 38.487 0.023 0.000 0.908 93 N HN 0.260 nan 8.380 nan 0.000 0.542 94 L N 0.041 121.286 121.223 0.036 0.000 2.679 94 L HA 0.304 4.474 4.340 -0.283 0.000 0.238 94 L C -1.319 175.607 176.870 0.095 0.000 1.330 94 L CA -1.426 53.462 54.840 0.081 0.000 0.935 94 L CB 0.631 42.687 42.059 -0.005 0.000 1.243 94 L HN 0.033 nan 8.230 nan 0.000 0.484 95 P HA -0.151 nan 4.420 nan 0.000 0.228 95 P C 0.449 177.820 177.300 0.118 0.000 1.151 95 P CA 1.012 64.172 63.100 0.100 0.000 0.770 95 P CB 0.193 31.939 31.700 0.076 0.000 0.786 96 D N -2.295 118.193 120.400 0.146 0.000 2.339 96 D HA -0.119 4.351 4.640 -0.283 0.000 0.217 96 D C 1.793 178.174 176.300 0.134 0.000 1.050 96 D CA -0.324 53.768 54.000 0.153 0.000 0.856 96 D CB -1.158 39.745 40.800 0.172 0.000 0.922 96 D HN 0.114 nan 8.370 nan 0.000 0.518 97 Y N 1.143 121.373 120.300 -0.117 0.000 2.070 97 Y HA -0.238 4.112 4.550 -0.333 0.000 0.280 97 Y C 1.231 176.878 175.900 -0.421 0.000 1.148 97 Y CA 1.725 59.489 58.100 -0.561 0.000 1.125 97 Y CB -0.410 37.507 38.460 -0.905 0.000 0.975 97 Y HN -0.113 nan 8.280 nan 0.000 0.492 98 Y N -0.023 120.248 120.300 -0.047 0.000 2.578 98 Y HA 0.026 4.417 4.550 -0.265 0.000 0.297 98 Y C 2.145 178.008 175.900 -0.061 0.000 1.176 98 Y CA 0.586 58.642 58.100 -0.073 0.000 1.315 98 Y CB -0.398 38.082 38.460 0.034 0.000 1.031 98 Y HN 0.059 nan 8.280 nan 0.000 0.524 99 K N 0.550 120.986 120.400 0.060 0.000 2.057 99 K HA -0.088 4.062 4.320 -0.283 0.000 0.207 99 K C 1.559 178.158 176.600 -0.002 0.000 1.049 99 K CA 1.464 57.774 56.287 0.038 0.000 0.931 99 K CB -0.167 32.362 32.500 0.048 0.000 0.714 99 K HN 0.301 nan 8.250 nan 0.000 0.440 100 I N -0.010 120.526 120.570 -0.056 0.000 2.628 100 I HA -0.005 3.995 4.170 -0.283 0.000 0.255 100 I C 0.135 176.169 176.117 -0.138 0.000 1.119 100 I CA 0.039 61.299 61.300 -0.067 0.000 1.448 100 I CB 0.302 38.308 38.000 0.011 0.000 1.133 100 I HN -0.039 nan 8.210 nan 0.000 0.438 101 I N 2.375 122.755 120.570 -0.316 0.000 2.307 101 I HA 0.154 4.154 4.170 -0.283 0.000 0.289 101 I C 0.599 176.681 176.117 -0.059 0.000 1.021 101 I CA 0.085 61.211 61.300 -0.290 0.000 1.224 101 I CB 1.191 38.766 38.000 -0.708 0.000 1.376 101 I HN 0.131 nan 8.210 nan 0.000 0.470 102 K N 3.218 123.616 120.400 -0.004 0.000 2.358 102 K HA 0.199 4.349 4.320 -0.283 0.000 0.200 102 K C 0.220 176.852 176.600 0.054 0.000 1.030 102 K CA 0.274 56.589 56.287 0.046 0.000 1.097 102 K CB 0.653 33.169 32.500 0.026 0.000 0.862 102 K HN 0.412 nan 8.250 nan 0.000 0.534 103 T N 3.864 118.448 114.554 0.050 0.000 3.401 103 T HA 0.262 4.442 4.350 -0.283 0.000 0.341 103 T C -2.728 172.014 174.700 0.070 0.000 1.674 103 T CA -1.445 60.686 62.100 0.052 0.000 1.600 103 T CB 1.486 70.376 68.868 0.037 0.000 0.974 103 T HN -0.086 nan 8.240 nan 0.000 0.672 104 P HA 0.519 nan 4.420 nan 0.000 0.272 104 P C -0.469 176.876 177.300 0.075 0.000 1.223 104 P CA -0.626 62.579 63.100 0.174 0.000 0.784 104 P CB 0.569 32.475 31.700 0.343 0.000 0.923 105 M N 2.055 121.680 119.600 0.041 0.000 2.471 105 M HA 0.405 4.715 4.480 -0.283 0.000 0.284 105 M C -2.203 174.058 176.300 -0.065 0.000 1.203 105 M CA -0.343 54.933 55.300 -0.040 0.000 0.915 105 M CB 1.984 34.536 32.600 -0.081 0.000 1.734 105 M HN 0.516 nan 8.290 nan 0.000 0.485 106 D N 3.374 123.716 120.400 -0.097 0.000 2.615 106 D HA 0.316 4.786 4.640 -0.283 0.000 0.267 106 D C -0.166 176.065 176.300 -0.116 0.000 1.236 106 D CA -0.544 53.409 54.000 -0.078 0.000 0.839 106 D CB 0.975 41.763 40.800 -0.020 0.000 1.380 106 D HN 0.742 nan 8.370 nan 0.000 0.433 107 M N 0.291 119.863 119.600 -0.046 0.000 2.319 107 M HA 0.055 4.365 4.480 -0.283 0.000 0.265 107 M C 2.044 178.498 176.300 0.258 0.000 1.068 107 M CA 1.532 56.852 55.300 0.033 0.000 1.118 107 M CB -0.291 32.447 32.600 0.230 0.000 1.395 107 M HN 0.685 nan 8.290 nan 0.000 0.435 108 G N 0.488 109.459 108.800 0.286 0.000 2.446 108 G HA2 -0.219 3.571 3.960 -0.283 0.000 0.217 108 G HA3 -0.219 3.571 3.960 -0.283 0.000 0.217 108 G C 1.478 176.421 174.900 0.072 0.000 1.168 108 G CA 1.624 46.892 45.100 0.279 0.000 0.771 108 G HN 0.342 nan 8.290 nan 0.000 0.551 109 T N 1.208 115.760 114.554 -0.003 0.000 2.746 109 T HA -0.043 4.137 4.350 -0.283 0.000 0.267 109 T C 2.410 177.040 174.700 -0.117 0.000 1.039 109 T CA 1.049 63.098 62.100 -0.085 0.000 1.142 109 T CB -0.165 68.641 68.868 -0.104 0.000 0.866 109 T HN 0.256 nan 8.240 nan 0.000 0.444 110 I N 0.846 121.348 120.570 -0.113 0.000 2.179 110 I HA -0.193 3.807 4.170 -0.283 0.000 0.242 110 I C 2.608 178.719 176.117 -0.009 0.000 1.088 110 I CA 1.342 62.585 61.300 -0.094 0.000 1.357 110 I CB -0.334 37.440 38.000 -0.377 0.000 1.051 110 I HN 0.200 nan 8.210 nan 0.000 0.409 111 K N 1.584 121.967 120.400 -0.027 0.000 2.009 111 K HA -0.239 3.911 4.320 -0.283 0.000 0.210 111 K C 2.136 178.697 176.600 -0.066 0.000 1.049 111 K CA 1.729 57.979 56.287 -0.061 0.000 0.929 111 K CB -0.026 32.352 32.500 -0.204 0.000 0.714 111 K HN 0.198 nan 8.250 nan 0.000 0.440 112 K N 0.180 120.534 120.400 -0.078 0.000 2.057 112 K HA -0.144 4.007 4.320 -0.283 0.000 0.207 112 K C 2.326 178.864 176.600 -0.104 0.000 1.049 112 K CA 1.491 57.726 56.287 -0.087 0.000 0.931 112 K CB -0.133 32.312 32.500 -0.092 0.000 0.714 112 K HN 0.185 nan 8.250 nan 0.000 0.440 113 R N 0.840 121.239 120.500 -0.169 0.000 2.091 113 R HA -0.109 4.061 4.340 -0.283 0.000 0.238 113 R C 2.408 178.679 176.300 -0.049 0.000 1.136 113 R CA 1.295 57.227 56.100 -0.280 0.000 0.959 113 R CB -0.454 29.473 30.300 -0.622 0.000 0.856 113 R HN 0.150 nan 8.270 nan 0.000 0.437 114 L N 0.497 121.796 121.223 0.125 0.000 2.027 114 L HA -0.167 4.003 4.340 -0.283 0.000 0.206 114 L C 2.244 179.172 176.870 0.096 0.000 1.074 114 L CA 1.439 56.407 54.840 0.213 0.000 0.745 114 L CB -0.378 41.806 42.059 0.207 0.000 0.898 114 L HN 0.222 nan 8.230 nan 0.000 0.433 115 E N 0.161 120.379 120.200 0.030 0.000 2.110 115 E HA -0.197 3.983 4.350 -0.283 0.000 0.193 115 E C 1.480 178.087 176.600 0.012 0.000 0.988 115 E CA 1.272 57.675 56.400 0.004 0.000 0.804 115 E CB -0.173 29.507 29.700 -0.033 0.000 0.745 115 E HN 0.586 nan 8.360 nan 0.000 0.458 116 N N 0.459 119.165 118.700 0.011 0.000 2.398 116 N HA 0.017 4.587 4.740 -0.283 0.000 0.188 116 N C -0.724 174.816 175.510 0.050 0.000 1.122 116 N CA -0.107 52.956 53.050 0.020 0.000 0.866 116 N CB 0.105 38.597 38.487 0.008 0.000 0.970 116 N HN 0.105 nan 8.380 nan 0.000 0.462 117 N N 0.007 118.748 118.700 0.068 0.000 2.696 117 N HA -0.268 4.302 4.740 -0.283 0.000 0.256 117 N C -0.078 175.488 175.510 0.093 0.000 1.031 117 N CA 0.084 53.188 53.050 0.089 0.000 0.730 117 N CB -1.231 37.290 38.487 0.057 0.000 0.894 117 N HN 0.460 nan 8.380 nan 0.000 0.544 118 Y N -0.114 120.112 120.300 -0.122 0.000 2.490 118 Y HA 0.130 4.511 4.550 -0.282 0.000 0.285 118 Y C 0.178 175.982 175.900 -0.160 0.000 1.117 118 Y CA 0.490 58.466 58.100 -0.207 0.000 1.262 118 Y CB 0.311 38.521 38.460 -0.417 0.000 1.043 118 Y HN 0.217 nan 8.280 nan 0.000 0.553 119 Y N -0.566 119.847 120.300 0.188 0.000 2.307 119 Y HA -0.009 4.370 4.550 -0.286 0.000 0.324 119 Y C 1.197 177.175 175.900 0.129 0.000 1.238 119 Y CA -0.753 57.435 58.100 0.146 0.000 1.280 119 Y CB 0.259 38.831 38.460 0.187 0.000 1.248 119 Y HN 0.216 nan 8.280 nan 0.000 0.508 120 W N 2.590 123.987 121.300 0.163 0.000 2.494 120 W HA -0.053 4.435 4.660 -0.286 0.000 0.286 120 W C -0.645 175.933 176.519 0.098 0.000 1.218 120 W CA 1.517 58.914 57.345 0.086 0.000 1.313 120 W CB 0.331 29.816 29.460 0.043 0.000 1.105 120 W HN 0.828 nan 8.180 nan 0.000 0.561 121 N N -2.156 116.662 118.700 0.196 0.000 2.934 121 N HA 0.304 4.874 4.740 -0.283 0.000 0.253 121 N C 0.160 175.699 175.510 0.048 0.000 1.466 121 N CA 0.128 53.214 53.050 0.060 0.000 0.858 121 N CB 0.562 39.117 38.487 0.114 0.000 1.459 121 N HN -0.191 nan 8.380 nan 0.000 0.532 122 A N -0.335 122.493 122.820 0.014 0.000 1.933 122 A HA -0.196 3.954 4.320 -0.283 0.000 0.218 122 A C 1.862 179.446 177.584 -0.000 0.000 1.175 122 A CA 2.103 54.136 52.037 -0.006 0.000 0.628 122 A CB -0.920 18.090 19.000 0.015 0.000 0.814 122 A HN 0.730 nan 8.150 nan 0.000 0.444 123 Q N 0.279 120.106 119.800 0.044 0.000 2.124 123 Q HA -0.177 3.993 4.340 -0.283 0.000 0.202 123 Q C 1.765 177.807 176.000 0.070 0.000 0.977 123 Q CA 2.195 58.040 55.803 0.070 0.000 0.850 123 Q CB -0.417 28.373 28.738 0.086 0.000 0.901 123 Q HN 0.765 nan 8.270 nan 0.000 0.429 124 E N -1.099 119.143 120.200 0.070 0.000 2.110 124 E HA -0.189 3.991 4.350 -0.283 0.000 0.193 124 E C 2.171 178.730 176.600 -0.068 0.000 0.988 124 E CA 1.122 57.590 56.400 0.112 0.000 0.804 124 E CB -0.305 29.578 29.700 0.305 0.000 0.745 124 E HN 0.500 nan 8.360 nan 0.000 0.458 125 C N 0.560 119.584 119.300 -0.460 0.000 2.466 125 C HA -0.053 4.237 4.460 -0.283 0.000 0.278 125 C C 2.544 177.553 174.990 0.032 0.000 1.288 125 C CA 0.249 58.888 59.018 -0.632 0.000 1.722 125 C CB -0.883 26.329 27.740 -0.880 0.000 2.017 125 C HN 0.356 nan 8.230 nan 0.000 0.488 126 I N 0.707 121.381 120.570 0.173 0.000 2.264 126 I HA -0.284 3.716 4.170 -0.283 0.000 0.248 126 I C 2.762 179.057 176.117 0.296 0.000 1.111 126 I CA 1.828 63.365 61.300 0.396 0.000 1.382 126 I CB -0.627 37.549 38.000 0.294 0.000 1.060 126 I HN 0.502 nan 8.210 nan 0.000 0.418 127 Q N 0.306 120.210 119.800 0.174 0.000 2.135 127 Q HA -0.239 3.931 4.340 -0.283 0.000 0.204 127 Q C 1.765 177.824 176.000 0.099 0.000 0.981 127 Q CA 1.615 57.502 55.803 0.141 0.000 0.856 127 Q CB -0.069 28.744 28.738 0.124 0.000 0.902 127 Q HN 0.484 nan 8.270 nan 0.000 0.425 128 D N -0.314 120.128 120.400 0.070 0.000 2.144 128 D HA -0.112 4.359 4.640 -0.283 0.000 0.200 128 D C 1.478 177.668 176.300 -0.185 0.000 0.978 128 D CA 0.882 54.863 54.000 -0.031 0.000 0.833 128 D CB -0.148 40.637 40.800 -0.025 0.000 0.961 128 D HN 0.144 nan 8.370 nan 0.000 0.470 129 F N 1.319 121.129 119.950 -0.233 0.000 2.171 129 F HA -0.113 4.235 4.527 -0.298 0.000 0.300 129 F C 2.226 177.701 175.800 -0.542 0.000 1.090 129 F CA 0.818 58.463 58.000 -0.592 0.000 1.293 129 F CB -0.299 38.123 39.000 -0.964 0.000 1.013 129 F HN -0.070 nan 8.300 nan 0.000 0.486 130 N N -0.414 118.315 118.700 0.049 0.000 2.166 130 N HA -0.129 4.441 4.740 -0.283 0.000 0.186 130 N C 1.856 177.401 175.510 0.058 0.000 1.019 130 N CA 1.812 54.956 53.050 0.156 0.000 0.856 130 N CB -0.873 37.742 38.487 0.214 0.000 0.993 130 N HN 0.199 nan 8.380 nan 0.000 0.426 131 T N 1.813 116.365 114.554 -0.003 0.000 2.684 131 T HA -0.148 4.033 4.350 -0.283 0.000 0.267 131 T C 1.928 176.573 174.700 -0.092 0.000 1.036 131 T CA 1.138 63.225 62.100 -0.021 0.000 1.148 131 T CB -0.187 68.673 68.868 -0.012 0.000 0.863 131 T HN 0.267 nan 8.240 nan 0.000 0.436 132 M N 0.155 119.618 119.600 -0.227 0.000 2.082 132 M HA -0.148 4.162 4.480 -0.283 0.000 0.258 132 M C 1.726 177.831 176.300 -0.325 0.000 1.069 132 M CA 1.971 57.084 55.300 -0.313 0.000 1.102 132 M CB -0.304 31.982 32.600 -0.523 0.000 1.336 132 M HN 0.193 nan 8.290 nan 0.000 0.404 133 F N 0.238 120.035 119.950 -0.255 0.000 2.113 133 F HA -0.131 4.176 4.527 -0.367 0.000 0.297 133 F C 2.597 178.017 175.800 -0.633 0.000 1.103 133 F CA 1.760 59.466 58.000 -0.490 0.000 1.248 133 F CB -1.542 37.274 39.000 -0.307 0.000 0.999 133 F HN 0.163 nan 8.300 nan 0.000 0.475 134 T N 0.170 114.689 114.554 -0.058 0.000 2.746 134 T HA -0.164 4.016 4.350 -0.283 0.000 0.267 134 T C 1.821 176.522 174.700 0.002 0.000 1.039 134 T CA 1.419 63.547 62.100 0.047 0.000 1.142 134 T CB -0.371 68.565 68.868 0.114 0.000 0.866 134 T HN 0.136 nan 8.240 nan 0.000 0.444 135 N N 0.952 119.640 118.700 -0.021 0.000 2.037 135 N HA -0.140 4.430 4.740 -0.283 0.000 0.196 135 N C 2.184 177.727 175.510 0.055 0.000 1.034 135 N CA 1.257 54.317 53.050 0.016 0.000 0.861 135 N CB -1.179 37.331 38.487 0.038 0.000 1.039 135 N HN 0.414 nan 8.380 nan 0.000 0.427 136 C N 0.701 119.994 119.300 -0.012 0.000 2.413 136 C HA -0.146 4.144 4.460 -0.283 0.000 0.276 136 C C 2.439 177.502 174.990 0.123 0.000 1.236 136 C CA 0.548 59.605 59.018 0.065 0.000 1.735 136 C CB -1.450 26.318 27.740 0.046 0.000 2.031 136 C HN 0.416 nan 8.230 nan 0.000 0.474 137 Y N 0.863 121.252 120.300 0.147 0.000 2.352 137 Y HA 0.066 4.735 4.550 0.198 0.000 0.292 137 Y C 2.279 178.224 175.900 0.074 0.000 1.136 137 Y CA 0.946 59.102 58.100 0.093 0.000 1.227 137 Y CB -0.905 37.597 38.460 0.070 0.000 0.991 137 Y HN 0.324 nan 8.280 nan 0.000 0.545 138 I N -1.587 119.110 120.570 0.212 0.000 2.233 138 I HA -0.318 3.683 4.170 -0.283 0.000 0.243 138 I C 2.233 178.414 176.117 0.108 0.000 1.093 138 I CA 1.460 62.837 61.300 0.128 0.000 1.380 138 I CB -0.384 37.666 38.000 0.083 0.000 1.067 138 I HN 0.127 nan 8.210 nan 0.000 0.413 139 Y N 1.583 121.890 120.300 0.013 0.000 2.314 139 Y HA -0.006 4.341 4.550 -0.338 0.000 0.293 139 Y C 1.408 177.330 175.900 0.036 0.000 1.129 139 Y CA 0.841 58.934 58.100 -0.012 0.000 1.201 139 Y CB 0.047 38.506 38.460 -0.002 0.000 0.999 139 Y HN 0.151 nan 8.280 nan 0.000 0.541 140 N N 0.040 118.785 118.700 0.075 0.000 2.725 140 N HA 0.314 4.884 4.740 -0.283 0.000 0.312 140 N C -1.105 174.414 175.510 0.016 0.000 1.295 140 N CA -0.575 52.484 53.050 0.015 0.000 0.914 140 N CB 1.155 39.723 38.487 0.135 0.000 1.177 140 N HN -0.015 nan 8.380 nan 0.000 0.601 141 K N 0.237 120.647 120.400 0.016 0.000 2.443 141 K HA 0.491 4.641 4.320 -0.283 0.000 0.251 141 K C -2.693 173.918 176.600 0.018 0.000 0.972 141 K CA -1.596 54.696 56.287 0.008 0.000 0.833 141 K CB 1.587 34.074 32.500 -0.022 0.000 1.317 141 K HN 0.222 nan 8.250 nan 0.000 0.441 142 P HA -0.060 nan 4.420 nan 0.000 0.264 142 P C 0.563 177.858 177.300 -0.008 0.000 1.183 142 P CA 1.129 64.220 63.100 -0.015 0.000 0.763 142 P CB 0.411 32.091 31.700 -0.034 0.000 0.807 143 G N 1.972 110.769 108.800 -0.006 0.000 2.241 143 G HA2 -0.202 3.588 3.960 -0.283 0.000 0.244 143 G HA3 -0.202 3.588 3.960 -0.283 0.000 0.244 143 G C 0.017 174.916 174.900 -0.001 0.000 0.998 143 G CA -0.255 44.841 45.100 -0.005 0.000 0.621 143 G HN 0.510 nan 8.290 nan 0.000 0.519 144 D N 1.253 121.658 120.400 0.008 0.000 2.472 144 D HA 0.300 4.770 4.640 -0.283 0.000 0.237 144 D C 1.311 177.607 176.300 -0.006 0.000 1.141 144 D CA -0.141 53.864 54.000 0.008 0.000 0.875 144 D CB 0.506 41.320 40.800 0.023 0.000 1.192 144 D HN 0.098 nan 8.370 nan 0.000 0.450 145 D N 0.951 121.339 120.400 -0.021 0.000 2.133 145 D HA -0.188 4.282 4.640 -0.283 0.000 0.192 145 D C 1.883 178.123 176.300 -0.101 0.000 1.001 145 D CA 0.786 54.747 54.000 -0.065 0.000 0.844 145 D CB -0.051 40.721 40.800 -0.046 0.000 0.944 145 D HN 0.375 nan 8.370 nan 0.000 0.447 146 I N 0.135 120.671 120.570 -0.057 0.000 2.394 146 I HA -0.193 3.807 4.170 -0.283 0.000 0.251 146 I C 2.061 178.221 176.117 0.071 0.000 1.136 146 I CA 0.830 62.097 61.300 -0.055 0.000 1.425 146 I CB 0.030 37.997 38.000 -0.054 0.000 1.079 146 I HN -0.170 nan 8.210 nan 0.000 0.425 147 V N 0.526 120.494 119.914 0.092 0.000 2.358 147 V HA -0.250 3.700 4.120 -0.283 0.000 0.246 147 V C 2.461 178.624 176.094 0.114 0.000 1.047 147 V CA 1.887 64.297 62.300 0.183 0.000 1.035 147 V CB -0.620 31.307 31.823 0.173 0.000 0.658 147 V HN 0.396 nan 8.190 nan 0.000 0.452 148 L N -1.148 120.077 121.223 0.004 0.000 2.083 148 L HA -0.230 3.940 4.340 -0.283 0.000 0.209 148 L C 2.506 179.322 176.870 -0.091 0.000 1.083 148 L CA 1.652 56.469 54.840 -0.040 0.000 0.752 148 L CB -0.526 41.482 42.059 -0.085 0.000 0.899 148 L HN 0.322 nan 8.230 nan 0.000 0.433 149 M N -0.469 119.009 119.600 -0.203 0.000 2.067 149 M HA -0.191 4.119 4.480 -0.283 0.000 0.260 149 M C 2.630 178.960 176.300 0.051 0.000 1.069 149 M CA 1.982 57.152 55.300 -0.217 0.000 1.117 149 M CB -0.568 31.893 32.600 -0.232 0.000 1.334 149 M HN 0.307 nan 8.290 nan 0.000 0.407 150 A N 0.404 123.274 122.820 0.082 0.000 1.892 150 A HA -0.234 3.916 4.320 -0.283 0.000 0.218 150 A C 1.917 179.464 177.584 -0.062 0.000 1.188 150 A CA 2.176 54.177 52.037 -0.060 0.000 0.631 150 A CB -0.890 18.122 19.000 0.019 0.000 0.822 150 A HN 0.576 nan 8.150 nan 0.000 0.447 151 E N -0.435 119.810 120.200 0.075 0.000 2.077 151 E HA -0.087 4.093 4.350 -0.283 0.000 0.193 151 E C 2.350 178.909 176.600 -0.069 0.000 0.989 151 E CA 0.963 57.359 56.400 -0.006 0.000 0.800 151 E CB -0.309 29.383 29.700 -0.014 0.000 0.746 151 E HN 0.640 nan 8.360 nan 0.000 0.452 152 A N 1.217 124.046 122.820 0.015 0.000 1.858 152 A HA -0.181 3.969 4.320 -0.283 0.000 0.216 152 A C 2.216 179.736 177.584 -0.106 0.000 1.190 152 A CA 1.185 53.250 52.037 0.047 0.000 0.617 152 A CB -0.804 18.377 19.000 0.302 0.000 0.827 152 A HN 0.141 nan 8.150 nan 0.000 0.443 153 L N -0.722 120.406 121.223 -0.160 0.000 2.079 153 L HA -0.245 3.925 4.340 -0.283 0.000 0.210 153 L C 2.700 179.438 176.870 -0.219 0.000 1.081 153 L CA 1.941 56.664 54.840 -0.195 0.000 0.752 153 L CB -0.499 41.520 42.059 -0.067 0.000 0.896 153 L HN 0.614 nan 8.230 nan 0.000 0.433 154 E N 0.496 120.340 120.200 -0.594 0.000 2.072 154 E HA -0.237 3.943 4.350 -0.283 0.000 0.191 154 E C 2.166 178.619 176.600 -0.244 0.000 0.985 154 E CA 1.149 57.032 56.400 -0.862 0.000 0.801 154 E CB 0.137 29.155 29.700 -1.136 0.000 0.750 154 E HN 0.400 nan 8.360 nan 0.000 0.452 155 K N 0.404 120.700 120.400 -0.173 0.000 2.097 155 K HA -0.117 4.033 4.320 -0.283 0.000 0.206 155 K C 2.295 178.865 176.600 -0.050 0.000 1.049 155 K CA 0.934 57.170 56.287 -0.084 0.000 0.933 155 K CB -0.114 32.351 32.500 -0.058 0.000 0.717 155 K HN 0.229 nan 8.250 nan 0.000 0.442 156 L N 0.254 121.452 121.223 -0.042 0.000 2.109 156 L HA -0.130 4.040 4.340 -0.283 0.000 0.207 156 L C 2.250 179.126 176.870 0.011 0.000 1.086 156 L CA 0.809 55.642 54.840 -0.012 0.000 0.760 156 L CB -0.173 41.877 42.059 -0.015 0.000 0.910 156 L HN 0.107 nan 8.230 nan 0.000 0.437 157 F N 0.653 120.531 119.950 -0.121 0.000 2.069 157 F HA -0.270 4.096 4.527 -0.267 0.000 0.298 157 F C 2.082 177.815 175.800 -0.111 0.000 1.113 157 F CA 1.793 59.711 58.000 -0.138 0.000 1.214 157 F CB -0.425 38.515 39.000 -0.099 0.000 0.978 157 F HN -0.066 nan 8.300 nan 0.000 0.474 158 L N 0.180 121.284 121.223 -0.199 0.000 2.042 158 L HA -0.281 3.889 4.340 -0.283 0.000 0.210 158 L C 2.722 179.469 176.870 -0.205 0.000 1.076 158 L CA 1.992 56.685 54.840 -0.245 0.000 0.749 158 L CB -1.012 40.992 42.059 -0.092 0.000 0.893 158 L HN 0.333 nan 8.230 nan 0.000 0.432 159 Q N 0.204 119.928 119.800 -0.126 0.000 2.061 159 Q HA -0.236 3.934 4.340 -0.283 0.000 0.204 159 Q C 2.142 178.084 176.000 -0.096 0.000 0.984 159 Q CA 1.531 57.282 55.803 -0.087 0.000 0.846 159 Q CB 0.124 28.834 28.738 -0.047 0.000 0.902 159 Q HN 0.341 nan 8.270 nan 0.000 0.421 160 K N 0.518 120.847 120.400 -0.119 0.000 2.211 160 K HA -0.094 4.056 4.320 -0.283 0.000 0.203 160 K C 2.042 178.599 176.600 -0.072 0.000 1.050 160 K CA 1.204 57.449 56.287 -0.071 0.000 0.945 160 K CB -0.100 32.354 32.500 -0.077 0.000 0.732 160 K HN 0.555 nan 8.250 nan 0.000 0.451 161 I N -2.097 118.310 120.570 -0.273 0.000 3.793 161 I HA 0.062 4.062 4.170 -0.283 0.000 0.315 161 I C 1.593 177.604 176.117 -0.177 0.000 1.275 161 I CA 0.212 61.363 61.300 -0.248 0.000 1.214 161 I CB -0.209 37.487 38.000 -0.505 0.000 1.018 161 I HN -0.150 nan 8.210 nan 0.000 0.439 162 N N 2.523 121.134 118.700 -0.148 0.000 2.091 162 N HA -0.253 4.317 4.740 -0.283 0.000 0.193 162 N C 0.635 176.089 175.510 -0.094 0.000 1.021 162 N CA 1.577 54.564 53.050 -0.106 0.000 0.862 162 N CB 0.111 38.550 38.487 -0.080 0.000 1.018 162 N HN 0.705 nan 8.380 nan 0.000 0.429 163 E N -0.594 119.549 120.200 -0.094 0.000 2.218 163 E HA 0.312 4.492 4.350 -0.283 0.000 0.263 163 E C -1.538 174.925 176.600 -0.228 0.000 0.879 163 E CA -0.734 55.590 56.400 -0.127 0.000 0.762 163 E CB 0.672 30.312 29.700 -0.100 0.000 1.166 163 E HN 0.011 nan 8.360 nan 0.000 0.415 164 L N 4.502 125.558 121.223 -0.279 0.000 2.313 164 L HA 0.577 4.747 4.340 -0.283 0.000 0.268 164 L C -1.987 174.620 176.870 -0.440 0.000 1.010 164 L CA -2.226 52.327 54.840 -0.478 0.000 0.814 164 L CB 0.421 42.325 42.059 -0.260 0.000 1.304 164 L HN 0.576 nan 8.230 nan 0.000 0.441 165 P HA 0.160 nan 4.420 nan 0.000 0.272 165 P C -0.173 177.027 177.300 -0.167 0.000 1.254 165 P CA -0.376 62.559 63.100 -0.277 0.000 0.795 165 P CB 0.035 31.612 31.700 -0.206 0.000 1.022 166 T N 0.000 114.487 114.554 -0.111 0.000 3.816 166 T HA 0.000 4.180 4.350 -0.283 0.000 0.228 166 T CA 0.000 62.054 62.100 -0.077 0.000 1.349 166 T CB 0.000 68.833 68.868 -0.058 0.000 0.612 166 T HN 0.000 nan 8.240 nan 0.000 0.658