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 1p28_1_B DATA FIRST_RESID 2 DATA SEQUENCE TQSYKDAMGP LVREcMGSVS ATEDDFKTVL NRNPLESRTA QcLLAcALDK DATA SEQUENCE VGLISPEGAI YTGDDLMPVM NRLYGFNDFK TVMKAKAVND cANQVNGAYP DATA SEQUENCE DRcDLIKNFT DcVRNSY 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 2 T HA 0.000 nan 4.350 nan 0.000 0.228 2 T C 0.000 174.757 174.700 0.095 0.000 1.109 2 T CA 0.000 62.148 62.100 0.079 0.000 1.349 2 T CB 0.000 68.933 68.868 0.108 0.000 0.612 3 Q N 1.607 121.449 119.800 0.070 0.000 2.137 3 Q HA 0.004 4.340 4.340 -0.007 0.000 0.198 3 Q C 2.480 178.495 176.000 0.025 0.000 0.960 3 Q CA 2.060 57.892 55.803 0.047 0.000 0.847 3 Q CB -0.485 28.274 28.738 0.035 0.000 0.915 3 Q HN 0.866 nan 8.270 nan 0.000 0.448 4 S N -0.413 115.298 115.700 0.019 0.000 2.382 4 S HA -0.202 4.264 4.470 -0.007 0.000 0.228 4 S C 2.012 176.537 174.600 -0.124 0.000 1.027 4 S CA 1.025 59.197 58.200 -0.046 0.000 0.991 4 S CB -0.777 62.398 63.200 -0.041 0.000 0.823 4 S HN 0.428 nan 8.310 nan 0.000 0.469 5 Y N 2.535 122.679 120.300 -0.260 0.000 2.128 5 Y HA -0.095 4.452 4.550 -0.005 0.000 0.284 5 Y C 2.412 178.206 175.900 -0.176 0.000 1.154 5 Y CA 1.976 59.890 58.100 -0.311 0.000 1.149 5 Y CB -0.209 38.115 38.460 -0.226 0.000 0.976 5 Y HN 0.183 nan 8.280 nan 0.000 0.505 6 K N -0.292 120.100 120.400 -0.013 0.000 2.097 6 K HA -0.157 4.158 4.320 -0.007 0.000 0.205 6 K C 1.547 178.083 176.600 -0.106 0.000 1.050 6 K CA 1.508 57.757 56.287 -0.065 0.000 0.938 6 K CB -0.177 32.339 32.500 0.027 0.000 0.718 6 K HN 0.375 nan 8.250 nan 0.000 0.442 7 D N 0.626 120.978 120.400 -0.081 0.000 2.144 7 D HA -0.092 4.543 4.640 -0.007 0.000 0.200 7 D C 1.767 178.001 176.300 -0.109 0.000 0.978 7 D CA 1.058 55.017 54.000 -0.068 0.000 0.833 7 D CB -0.036 40.738 40.800 -0.042 0.000 0.961 7 D HN 0.184 nan 8.370 nan 0.000 0.470 8 A N 0.416 123.130 122.820 -0.176 0.000 1.898 8 A HA -0.032 4.284 4.320 -0.007 0.000 0.214 8 A C 2.109 179.548 177.584 -0.241 0.000 1.183 8 A CA 0.841 52.760 52.037 -0.196 0.000 0.622 8 A CB -0.168 18.693 19.000 -0.232 0.000 0.824 8 A HN 0.043 nan 8.150 nan 0.000 0.444 9 M N -0.478 118.889 119.600 -0.388 0.000 2.334 9 M HA 0.023 4.498 4.480 -0.007 0.000 0.266 9 M C 2.289 178.438 176.300 -0.252 0.000 1.082 9 M CA 1.079 56.129 55.300 -0.417 0.000 1.141 9 M CB -1.639 30.478 32.600 -0.804 0.000 1.380 9 M HN 0.463 nan 8.290 nan 0.000 0.440 10 G N 2.063 110.752 108.800 -0.184 0.000 2.599 10 G HA2 -0.238 3.718 3.960 -0.007 0.000 0.219 10 G HA3 -0.238 3.718 3.960 -0.007 0.000 0.219 10 G C -1.004 173.943 174.900 0.078 0.000 1.193 10 G CA 0.793 45.879 45.100 -0.024 0.000 0.778 10 G HN 0.323 nan 8.290 nan 0.000 0.589 11 P HA -0.032 nan 4.420 nan 0.000 0.216 11 P C 2.056 179.375 177.300 0.031 0.000 1.150 11 P CA 0.797 63.918 63.100 0.034 0.000 0.837 11 P CB -0.113 31.587 31.700 -0.002 0.000 0.786 12 L N -1.534 119.682 121.223 -0.011 0.000 2.044 12 L HA -0.096 4.240 4.340 -0.007 0.000 0.205 12 L C 2.361 179.238 176.870 0.012 0.000 1.075 12 L CA 1.149 55.979 54.840 -0.015 0.000 0.747 12 L CB -1.186 40.840 42.059 -0.055 0.000 0.903 12 L HN -0.151 nan 8.230 nan 0.000 0.435 13 V N 0.128 120.041 119.914 -0.001 0.000 2.343 13 V HA -0.272 3.843 4.120 -0.007 0.000 0.247 13 V C 2.697 178.926 176.094 0.225 0.000 1.051 13 V CA 1.842 64.163 62.300 0.035 0.000 1.036 13 V CB -0.653 31.061 31.823 -0.182 0.000 0.654 13 V HN 0.397 nan 8.190 nan 0.000 0.451 14 R N 0.717 121.421 120.500 0.339 0.000 2.081 14 R HA -0.190 4.145 4.340 -0.007 0.000 0.235 14 R C 2.266 178.627 176.300 0.103 0.000 1.131 14 R CA 2.122 58.370 56.100 0.247 0.000 0.960 14 R CB -0.643 29.744 30.300 0.145 0.000 0.856 14 R HN 0.671 nan 8.270 nan 0.000 0.436 15 E N -0.770 119.474 120.200 0.073 0.000 2.085 15 E HA -0.209 4.137 4.350 -0.007 0.000 0.194 15 E C 1.569 178.194 176.600 0.041 0.000 0.994 15 E CA 1.625 58.049 56.400 0.040 0.000 0.801 15 E CB -0.180 29.535 29.700 0.025 0.000 0.743 15 E HN 0.442 nan 8.360 nan 0.000 0.453 16 c N 0.951 119.582 118.600 0.052 0.000 2.419 16 c HA -0.066 4.500 4.570 -0.007 0.000 0.283 16 c C 2.466 176.589 174.090 0.055 0.000 1.373 16 c CA 0.296 56.652 56.329 0.046 0.000 1.781 16 c CB -0.787 41.747 42.510 0.041 0.000 1.886 16 c HN 0.560 nan 8.230 nan 0.000 0.520 17 M N 0.671 120.317 119.600 0.076 0.000 2.358 17 M HA -0.052 4.424 4.480 -0.007 0.000 0.264 17 M C 2.244 178.563 176.300 0.031 0.000 1.064 17 M CA 1.575 56.913 55.300 0.063 0.000 1.093 17 M CB -1.571 31.066 32.600 0.061 0.000 1.401 17 M HN 0.548 nan 8.290 nan 0.000 0.440 18 G N -0.413 108.402 108.800 0.024 0.000 2.572 18 G HA2 -0.068 3.888 3.960 -0.007 0.000 0.216 18 G HA3 -0.068 3.888 3.960 -0.007 0.000 0.216 18 G C 1.457 176.365 174.900 0.013 0.000 1.133 18 G CA 1.021 46.129 45.100 0.013 0.000 0.791 18 G HN 0.599 nan 8.290 nan 0.000 0.538 19 S N -1.400 114.311 115.700 0.018 0.000 2.666 19 S HA 0.434 4.899 4.470 -0.007 0.000 0.239 19 S C -0.005 174.605 174.600 0.017 0.000 1.031 19 S CA -0.287 57.922 58.200 0.015 0.000 1.015 19 S CB 0.906 64.114 63.200 0.013 0.000 0.981 19 S HN -0.028 nan 8.310 nan 0.000 0.547 20 V N 2.246 122.174 119.914 0.023 0.000 2.540 20 V HA 0.455 4.571 4.120 -0.007 0.000 0.302 20 V C 0.046 176.156 176.094 0.026 0.000 1.035 20 V CA -0.709 61.606 62.300 0.024 0.000 0.873 20 V CB 1.769 33.609 31.823 0.030 0.000 0.992 20 V HN 0.305 nan 8.190 nan 0.000 0.428 21 S N 3.643 119.356 115.700 0.021 0.000 3.870 21 S HA 0.382 4.847 4.470 -0.007 0.000 0.198 21 S C 0.483 175.098 174.600 0.025 0.000 1.336 21 S CA 0.133 58.345 58.200 0.020 0.000 1.049 21 S CB -0.412 62.797 63.200 0.015 0.000 1.412 21 S HN 0.916 nan 8.310 nan 0.000 0.448 22 A N 1.771 124.612 122.820 0.035 0.000 2.311 22 A HA 0.783 5.099 4.320 -0.007 0.000 0.334 22 A C 0.614 178.227 177.584 0.049 0.000 1.139 22 A CA -0.778 51.286 52.037 0.046 0.000 0.830 22 A CB 0.691 19.729 19.000 0.063 0.000 1.234 22 A HN 0.446 nan 8.150 nan 0.000 0.483 23 T N -1.822 112.764 114.554 0.054 0.000 2.912 23 T HA 0.403 4.749 4.350 -0.007 0.000 0.280 23 T C 0.763 175.511 174.700 0.081 0.000 0.989 23 T CA 0.076 62.206 62.100 0.050 0.000 0.995 23 T CB 1.156 70.048 68.868 0.039 0.000 1.077 23 T HN 0.579 nan 8.240 nan 0.000 0.531 24 E N 0.196 120.429 120.200 0.055 0.000 2.160 24 E HA -0.142 4.204 4.350 -0.007 0.000 0.195 24 E C 1.438 178.119 176.600 0.134 0.000 0.991 24 E CA 1.402 57.846 56.400 0.073 0.000 0.810 24 E CB -0.450 29.248 29.700 -0.003 0.000 0.742 24 E HN 0.665 nan 8.360 nan 0.000 0.466 25 D N 0.311 120.765 120.400 0.089 0.000 2.144 25 D HA -0.132 4.503 4.640 -0.007 0.000 0.200 25 D C 1.257 177.615 176.300 0.095 0.000 0.978 25 D CA 1.047 55.097 54.000 0.083 0.000 0.833 25 D CB -0.231 40.600 40.800 0.051 0.000 0.961 25 D HN 0.256 nan 8.370 nan 0.000 0.470 26 D N -0.090 120.368 120.400 0.096 0.000 2.117 26 D HA -0.155 4.481 4.640 -0.007 0.000 0.197 26 D C 1.887 178.254 176.300 0.111 0.000 0.987 26 D CA 0.407 54.458 54.000 0.085 0.000 0.829 26 D CB -0.532 40.313 40.800 0.075 0.000 0.961 26 D HN 0.214 nan 8.370 nan 0.000 0.460 27 F N 1.961 121.920 119.950 0.015 0.000 2.091 27 F HA -0.226 4.297 4.527 -0.007 0.000 0.299 27 F C 2.147 177.962 175.800 0.025 0.000 1.103 27 F CA 1.632 59.642 58.000 0.016 0.000 1.228 27 F CB 0.085 39.090 39.000 0.009 0.000 0.984 27 F HN -0.178 nan 8.300 nan 0.000 0.477 28 K N -0.589 119.956 120.400 0.242 0.000 2.057 28 K HA -0.138 4.178 4.320 -0.007 0.000 0.207 28 K C 1.989 178.603 176.600 0.022 0.000 1.049 28 K CA 1.863 58.226 56.287 0.127 0.000 0.931 28 K CB -0.625 31.966 32.500 0.152 0.000 0.714 28 K HN 0.256 nan 8.250 nan 0.000 0.440 29 T N 1.209 115.779 114.554 0.027 0.000 2.665 29 T HA -0.136 4.210 4.350 -0.007 0.000 0.268 29 T C 2.009 176.701 174.700 -0.013 0.000 1.035 29 T CA 1.368 63.473 62.100 0.008 0.000 1.151 29 T CB -0.191 68.686 68.868 0.015 0.000 0.862 29 T HN -0.040 nan 8.240 nan 0.000 0.438 30 V N 1.379 121.266 119.914 -0.044 0.000 2.307 30 V HA -0.065 4.051 4.120 -0.007 0.000 0.245 30 V C 2.517 178.598 176.094 -0.021 0.000 1.045 30 V CA 1.117 63.391 62.300 -0.045 0.000 1.024 30 V CB -0.527 31.239 31.823 -0.095 0.000 0.651 30 V HN 0.389 nan 8.190 nan 0.000 0.449 31 L N 0.341 121.471 121.223 -0.155 0.000 2.131 31 L HA -0.139 4.197 4.340 -0.007 0.000 0.210 31 L C 1.887 178.794 176.870 0.063 0.000 1.092 31 L CA 1.989 56.773 54.840 -0.095 0.000 0.759 31 L CB -1.417 40.485 42.059 -0.263 0.000 0.903 31 L HN 0.511 nan 8.230 nan 0.000 0.435 32 N N -0.211 118.499 118.700 0.018 0.000 2.398 32 N HA -0.023 4.713 4.740 -0.007 0.000 0.188 32 N C -0.028 175.472 175.510 -0.016 0.000 1.122 32 N CA -0.223 52.836 53.050 0.016 0.000 0.866 32 N CB 0.226 38.721 38.487 0.013 0.000 0.970 32 N HN 0.072 nan 8.380 nan 0.000 0.462 33 R N 0.378 120.864 120.500 -0.024 0.000 3.516 33 R HA -0.149 4.187 4.340 -0.007 0.000 0.271 33 R C -1.020 175.249 176.300 -0.052 0.000 1.098 33 R CA 0.285 56.339 56.100 -0.077 0.000 0.732 33 R CB -2.284 27.896 30.300 -0.199 0.000 1.152 33 R HN 0.314 nan 8.270 nan 0.000 0.455 34 N N 0.715 119.398 118.700 -0.029 0.000 2.445 34 N HA 0.266 5.002 4.740 -0.007 0.000 0.264 34 N C -2.303 173.190 175.510 -0.028 0.000 1.227 34 N CA -1.885 51.150 53.050 -0.026 0.000 0.963 34 N CB 0.295 38.774 38.487 -0.013 0.000 1.188 34 N HN -0.115 nan 8.380 nan 0.000 0.491 35 P HA 0.075 nan 4.420 nan 0.000 0.265 35 P C -0.320 176.968 177.300 -0.020 0.000 1.193 35 P CA 0.202 63.283 63.100 -0.031 0.000 0.765 35 P CB 0.364 32.044 31.700 -0.032 0.000 0.823 36 L N 3.585 124.796 121.223 -0.020 0.000 2.395 36 L HA 0.097 4.432 4.340 -0.007 0.000 0.268 36 L C 1.488 178.351 176.870 -0.012 0.000 1.223 36 L CA 0.006 54.840 54.840 -0.010 0.000 1.093 36 L CB -0.346 41.710 42.059 -0.005 0.000 1.349 36 L HN 0.407 nan 8.230 nan 0.000 0.427 37 E N 0.610 120.805 120.200 -0.008 0.000 2.112 37 E HA -0.052 4.294 4.350 -0.007 0.000 0.190 37 E C 0.933 177.530 176.600 -0.004 0.000 0.979 37 E CA 0.535 56.930 56.400 -0.008 0.000 0.814 37 E CB 0.165 29.862 29.700 -0.005 0.000 0.762 37 E HN 0.638 nan 8.360 nan 0.000 0.460 38 S N 0.820 116.521 115.700 0.002 0.000 2.562 38 S HA 0.276 4.742 4.470 -0.007 0.000 0.275 38 S C 0.825 175.428 174.600 0.004 0.000 1.281 38 S CA -0.706 57.497 58.200 0.005 0.000 1.045 38 S CB 2.608 65.815 63.200 0.012 0.000 0.962 38 S HN 0.072 nan 8.310 nan 0.000 0.503 39 R N 1.423 121.926 120.500 0.004 0.000 2.105 39 R HA -0.137 4.199 4.340 -0.007 0.000 0.239 39 R C 2.212 178.518 176.300 0.010 0.000 1.135 39 R CA 2.257 58.360 56.100 0.004 0.000 0.967 39 R CB -1.184 29.119 30.300 0.005 0.000 0.861 39 R HN 0.958 nan 8.270 nan 0.000 0.442 40 T N -1.886 112.676 114.554 0.014 0.000 2.746 40 T HA -0.055 4.291 4.350 -0.007 0.000 0.267 40 T C 2.000 176.714 174.700 0.024 0.000 1.039 40 T CA 1.069 63.181 62.100 0.020 0.000 1.142 40 T CB -0.443 68.439 68.868 0.024 0.000 0.866 40 T HN 0.323 nan 8.240 nan 0.000 0.444 41 A N 1.702 124.535 122.820 0.022 0.000 1.933 41 A HA -0.110 4.206 4.320 -0.007 0.000 0.218 41 A C 2.475 180.070 177.584 0.018 0.000 1.175 41 A CA 1.607 53.658 52.037 0.022 0.000 0.628 41 A CB -0.827 18.184 19.000 0.018 0.000 0.814 41 A HN 0.649 nan 8.150 nan 0.000 0.444 42 Q N -0.930 118.877 119.800 0.012 0.000 2.050 42 Q HA -0.196 4.140 4.340 -0.007 0.000 0.202 42 Q C 2.303 178.313 176.000 0.016 0.000 0.980 42 Q CA 1.840 57.650 55.803 0.011 0.000 0.840 42 Q CB -0.478 28.259 28.738 -0.002 0.000 0.898 42 Q HN 0.754 nan 8.270 nan 0.000 0.424 43 c N 0.159 118.767 118.600 0.014 0.000 2.440 43 c HA -0.082 4.484 4.570 -0.007 0.000 0.278 43 c C 2.542 176.643 174.090 0.020 0.000 1.295 43 c CA 0.110 56.448 56.329 0.015 0.000 1.738 43 c CB -0.935 41.583 42.510 0.014 0.000 1.987 43 c HN 0.487 nan 8.230 nan 0.000 0.492 44 L N 0.793 122.031 121.223 0.025 0.000 2.017 44 L HA -0.093 4.243 4.340 -0.007 0.000 0.208 44 L C 2.281 179.163 176.870 0.020 0.000 1.073 44 L CA 1.791 56.649 54.840 0.029 0.000 0.745 44 L CB -0.894 41.188 42.059 0.039 0.000 0.894 44 L HN 0.258 nan 8.230 nan 0.000 0.432 45 L N -0.220 121.016 121.223 0.022 0.000 2.093 45 L HA -0.040 4.295 4.340 -0.007 0.000 0.208 45 L C 2.501 179.393 176.870 0.037 0.000 1.085 45 L CA 1.961 56.820 54.840 0.032 0.000 0.755 45 L CB -1.146 40.946 42.059 0.056 0.000 0.904 45 L HN 0.296 nan 8.230 nan 0.000 0.435 46 A N -1.108 121.731 122.820 0.031 0.000 1.908 46 A HA -0.321 3.994 4.320 -0.007 0.000 0.218 46 A C 2.580 180.169 177.584 0.008 0.000 1.181 46 A CA 1.914 53.962 52.037 0.018 0.000 0.627 46 A CB -1.673 17.333 19.000 0.010 0.000 0.818 46 A HN 0.699 nan 8.150 nan 0.000 0.445 47 c N -0.712 117.894 118.600 0.010 0.000 2.429 47 c HA 0.117 4.683 4.570 -0.007 0.000 0.277 47 c C 3.109 177.202 174.090 0.004 0.000 1.262 47 c CA 1.327 57.660 56.329 0.007 0.000 1.733 47 c CB -1.337 41.181 42.510 0.013 0.000 2.010 47 c HN 0.678 nan 8.230 nan 0.000 0.483 48 A N 0.262 123.083 122.820 0.003 0.000 1.930 48 A HA 0.045 4.360 4.320 -0.007 0.000 0.217 48 A C 2.214 179.793 177.584 -0.007 0.000 1.175 48 A CA 1.559 53.588 52.037 -0.012 0.000 0.627 48 A CB -0.632 18.347 19.000 -0.035 0.000 0.815 48 A HN 0.687 nan 8.150 nan 0.000 0.443 49 L N -0.670 120.561 121.223 0.013 0.000 2.141 49 L HA -0.150 4.186 4.340 -0.007 0.000 0.209 49 L C 2.335 179.212 176.870 0.011 0.000 1.094 49 L CA 1.407 56.263 54.840 0.026 0.000 0.763 49 L CB -0.488 41.600 42.059 0.048 0.000 0.908 49 L HN 0.353 nan 8.230 nan 0.000 0.437 50 D N 0.642 121.041 120.400 -0.002 0.000 2.097 50 D HA -0.176 4.459 4.640 -0.007 0.000 0.197 50 D C 2.132 178.439 176.300 0.011 0.000 0.984 50 D CA 1.337 55.335 54.000 -0.003 0.000 0.826 50 D CB 0.154 40.947 40.800 -0.011 0.000 0.973 50 D HN 0.120 nan 8.370 nan 0.000 0.460 51 K N -0.193 120.210 120.400 0.005 0.000 2.103 51 K HA -0.090 4.226 4.320 -0.007 0.000 0.207 51 K C 1.987 178.590 176.600 0.005 0.000 1.048 51 K CA 0.709 56.998 56.287 0.004 0.000 0.930 51 K CB -0.160 32.338 32.500 -0.004 0.000 0.716 51 K HN 0.054 nan 8.250 nan 0.000 0.444 52 V N -0.058 119.858 119.914 0.003 0.000 3.306 52 V HA 0.027 4.143 4.120 -0.007 0.000 0.264 52 V C 0.907 177.022 176.094 0.034 0.000 1.149 52 V CA 1.491 63.791 62.300 0.001 0.000 1.143 52 V CB 0.132 31.942 31.823 -0.021 0.000 0.767 52 V HN 0.653 nan 8.190 nan 0.000 0.476 53 G N -0.420 108.417 108.800 0.062 0.000 2.143 53 G HA2 -0.201 3.755 3.960 -0.007 0.000 0.175 53 G HA3 -0.201 3.755 3.960 -0.007 0.000 0.175 53 G C 0.402 175.433 174.900 0.218 0.000 1.004 53 G CA 0.277 45.446 45.100 0.116 0.000 0.671 53 G HN 0.447 nan 8.290 nan 0.000 0.512 54 L N 0.572 121.889 121.223 0.157 0.000 2.509 54 L HA 0.492 4.828 4.340 -0.007 0.000 0.222 54 L C 0.731 177.601 176.870 0.000 0.000 1.123 54 L CA 0.528 55.471 54.840 0.173 0.000 0.856 54 L CB 0.094 42.204 42.059 0.085 0.000 0.985 54 L HN 0.258 nan 8.230 nan 0.000 0.456 55 I N -0.155 120.361 120.570 -0.091 0.000 2.406 55 I HA 0.289 4.454 4.170 -0.007 0.000 0.290 55 I C 0.540 176.432 176.117 -0.376 0.000 0.999 55 I CA -0.498 60.624 61.300 -0.296 0.000 1.124 55 I CB 1.131 39.034 38.000 -0.162 0.000 1.289 55 I HN 0.097 nan 8.210 nan 0.000 0.441 56 S N 6.842 122.129 115.700 -0.687 0.000 2.600 56 S HA 0.322 4.788 4.470 -0.007 0.000 0.265 56 S C -1.703 172.802 174.600 -0.158 0.000 1.325 56 S CA -0.716 57.210 58.200 -0.457 0.000 1.002 56 S CB 0.714 63.616 63.200 -0.498 0.000 0.921 56 S HN 0.464 nan 8.310 nan 0.000 0.554 57 P HA -0.116 nan 4.420 nan 0.000 0.218 57 P C 0.819 178.094 177.300 -0.043 0.000 1.146 57 P CA 1.321 64.406 63.100 -0.025 0.000 0.813 57 P CB -0.128 31.576 31.700 0.007 0.000 0.778 58 E N -1.670 118.495 120.200 -0.060 0.000 2.481 58 E HA 0.168 4.513 4.350 -0.007 0.000 0.195 58 E C 1.201 177.757 176.600 -0.073 0.000 1.047 58 E CA 0.679 57.045 56.400 -0.056 0.000 0.867 58 E CB -0.384 29.287 29.700 -0.049 0.000 0.858 58 E HN 0.222 nan 8.360 nan 0.000 0.513 59 G N 1.271 110.006 108.800 -0.108 0.000 2.134 59 G HA2 -0.212 3.744 3.960 -0.007 0.000 0.209 59 G HA3 -0.212 3.744 3.960 -0.007 0.000 0.209 59 G C 0.193 175.006 174.900 -0.146 0.000 0.993 59 G CA -0.087 44.947 45.100 -0.110 0.000 0.669 59 G HN 0.510 nan 8.290 nan 0.000 0.519 60 A N -0.096 122.604 122.820 -0.200 0.000 2.310 60 A HA 0.806 5.122 4.320 -0.007 0.000 0.299 60 A C 0.472 177.844 177.584 -0.353 0.000 1.147 60 A CA -0.522 51.381 52.037 -0.223 0.000 0.818 60 A CB 0.563 19.454 19.000 -0.182 0.000 1.096 60 A HN 0.739 nan 8.150 nan 0.000 0.495 61 I N 2.299 122.680 120.570 -0.316 0.000 2.471 61 I HA 0.074 4.240 4.170 -0.007 0.000 0.286 61 I C -0.450 175.524 176.117 -0.239 0.000 1.079 61 I CA 0.017 61.100 61.300 -0.363 0.000 1.398 61 I CB 0.176 37.872 38.000 -0.507 0.000 1.403 61 I HN 0.547 nan 8.210 nan 0.000 0.530 62 Y N 4.600 124.852 120.300 -0.080 0.000 2.480 62 Y HA 0.219 4.765 4.550 -0.007 0.000 0.338 62 Y C 1.103 176.998 175.900 -0.008 0.000 1.220 62 Y CA -0.342 57.739 58.100 -0.031 0.000 1.430 62 Y CB 0.599 39.052 38.460 -0.013 0.000 1.311 62 Y HN 0.594 nan 8.280 nan 0.000 0.575 63 T N -1.180 113.499 114.554 0.209 0.000 2.907 63 T HA 0.735 5.080 4.350 -0.007 0.000 0.290 63 T C 0.491 175.249 174.700 0.097 0.000 1.066 63 T CA -0.406 61.769 62.100 0.126 0.000 1.012 63 T CB 1.529 70.452 68.868 0.091 0.000 1.184 63 T HN 1.186 nan 8.240 nan 0.000 0.522 64 G N 1.402 110.245 108.800 0.072 0.000 2.596 64 G HA2 -0.312 3.644 3.960 -0.007 0.000 0.295 64 G HA3 -0.312 3.644 3.960 -0.007 0.000 0.295 64 G C 0.478 175.396 174.900 0.030 0.000 1.240 64 G CA 0.759 45.885 45.100 0.044 0.000 0.985 64 G HN 0.816 nan 8.290 nan 0.000 0.555 65 D N 0.894 121.298 120.400 0.006 0.000 2.221 65 D HA -0.029 4.606 4.640 -0.007 0.000 0.204 65 D C 1.969 178.246 176.300 -0.038 0.000 0.982 65 D CA 1.471 55.461 54.000 -0.018 0.000 0.857 65 D CB -0.328 40.454 40.800 -0.029 0.000 0.934 65 D HN 0.436 nan 8.370 nan 0.000 0.475 66 D N 0.304 120.671 120.400 -0.054 0.000 2.310 66 D HA -0.084 4.551 4.640 -0.007 0.000 0.212 66 D C 2.138 178.374 176.300 -0.107 0.000 0.965 66 D CA 0.162 54.058 54.000 -0.173 0.000 0.879 66 D CB -0.066 40.573 40.800 -0.267 0.000 0.921 66 D HN 0.345 nan 8.370 nan 0.000 0.510 67 L N -1.750 119.493 121.223 0.033 0.000 2.446 67 L HA 0.044 4.380 4.340 -0.007 0.000 0.219 67 L C 1.648 178.575 176.870 0.096 0.000 1.116 67 L CA 0.353 55.254 54.840 0.102 0.000 0.844 67 L CB -0.129 42.016 42.059 0.143 0.000 0.970 67 L HN -0.179 nan 8.230 nan 0.000 0.457 68 M N 1.058 120.694 119.600 0.060 0.000 2.132 68 M HA -0.004 4.472 4.480 -0.007 0.000 0.263 68 M C -0.055 176.303 176.300 0.096 0.000 1.065 68 M CA 1.337 56.688 55.300 0.085 0.000 1.122 68 M CB -2.408 30.200 32.600 0.014 0.000 1.365 68 M HN 0.171 nan 8.290 nan 0.000 0.411 69 P HA -0.096 nan 4.420 nan 0.000 0.215 69 P C 2.012 179.352 177.300 0.067 0.000 1.153 69 P CA 1.127 64.247 63.100 0.035 0.000 0.853 69 P CB -0.105 31.584 31.700 -0.018 0.000 0.788 70 V N -1.009 118.953 119.914 0.079 0.000 2.358 70 V HA -0.232 3.884 4.120 -0.007 0.000 0.246 70 V C 2.386 178.562 176.094 0.137 0.000 1.047 70 V CA 1.639 63.997 62.300 0.096 0.000 1.035 70 V CB -1.062 30.832 31.823 0.119 0.000 0.658 70 V HN 0.080 nan 8.190 nan 0.000 0.452 71 M N 0.100 119.825 119.600 0.208 0.000 2.149 71 M HA -0.180 4.295 4.480 -0.007 0.000 0.261 71 M C 1.897 178.377 176.300 0.299 0.000 1.064 71 M CA 1.736 57.212 55.300 0.294 0.000 1.102 71 M CB -1.740 31.076 32.600 0.360 0.000 1.369 71 M HN 0.443 nan 8.290 nan 0.000 0.408 72 N N -0.416 118.473 118.700 0.316 0.000 2.331 72 N HA -0.107 4.629 4.740 -0.007 0.000 0.180 72 N C 1.785 177.370 175.510 0.125 0.000 1.019 72 N CA 0.611 53.828 53.050 0.278 0.000 0.881 72 N CB -0.051 38.563 38.487 0.212 0.000 0.972 72 N HN 0.310 nan 8.380 nan 0.000 0.435 73 R N 0.602 121.143 120.500 0.067 0.000 2.119 73 R HA 0.085 4.420 4.340 -0.007 0.000 0.222 73 R C 1.492 177.742 176.300 -0.082 0.000 1.088 73 R CA 0.802 56.900 56.100 -0.003 0.000 0.984 73 R CB 0.064 30.356 30.300 -0.013 0.000 0.884 73 R HN 0.217 nan 8.270 nan 0.000 0.447 74 L N -0.702 120.437 121.223 -0.140 0.000 2.375 74 L HA 0.148 4.484 4.340 -0.007 0.000 0.215 74 L C -0.057 176.405 176.870 -0.680 0.000 1.108 74 L CA 0.306 54.890 54.840 -0.426 0.000 0.830 74 L CB 0.251 42.025 42.059 -0.474 0.000 0.959 74 L HN 0.102 nan 8.230 nan 0.000 0.457 75 Y N -2.089 118.180 120.300 -0.051 0.000 2.588 75 Y HA 0.442 4.988 4.550 -0.007 0.000 0.343 75 Y C 0.802 176.660 175.900 -0.070 0.000 1.065 75 Y CA -0.892 57.127 58.100 -0.133 0.000 1.038 75 Y CB 1.561 39.802 38.460 -0.365 0.000 1.297 75 Y HN -0.272 nan 8.280 nan 0.000 0.467 76 G N 0.003 108.878 108.800 0.125 0.000 3.189 76 G HA2 0.121 4.076 3.960 -0.007 0.000 0.225 76 G HA3 0.121 4.076 3.960 -0.007 0.000 0.225 76 G C -0.094 174.960 174.900 0.256 0.000 1.159 76 G CA -0.293 44.904 45.100 0.162 0.000 0.763 76 G HN 0.675 nan 8.290 nan 0.000 0.549 77 F N 0.790 120.788 119.950 0.079 0.000 3.048 77 F HA -0.275 4.248 4.527 -0.007 0.000 0.269 77 F C 1.445 177.262 175.800 0.029 0.000 0.960 77 F CA 0.803 58.817 58.000 0.023 0.000 0.909 77 F CB -1.752 37.254 39.000 0.009 0.000 0.837 77 F HN 0.449 nan 8.300 nan 0.000 0.768 78 N N -1.367 117.406 118.700 0.121 0.000 2.422 78 N HA 0.058 4.794 4.740 -0.007 0.000 0.181 78 N C -0.382 175.178 175.510 0.084 0.000 1.080 78 N CA 0.610 53.721 53.050 0.101 0.000 0.893 78 N CB 0.236 38.770 38.487 0.078 0.000 0.973 78 N HN 0.211 nan 8.380 nan 0.000 0.456 79 D N -0.687 119.741 120.400 0.046 0.000 2.481 79 D HA 0.187 4.823 4.640 -0.007 0.000 0.244 79 D C -0.141 176.195 176.300 0.059 0.000 1.057 79 D CA -0.764 53.265 54.000 0.049 0.000 0.848 79 D CB 1.231 42.027 40.800 -0.006 0.000 1.388 79 D HN -0.109 nan 8.370 nan 0.000 0.475 80 F N 2.280 122.222 119.950 -0.014 0.000 2.216 80 F HA -0.127 4.394 4.527 -0.009 0.000 0.300 80 F C 2.337 178.108 175.800 -0.049 0.000 1.085 80 F CA 1.925 59.922 58.000 -0.005 0.000 1.326 80 F CB -0.034 38.970 39.000 0.008 0.000 1.027 80 F HN 0.403 nan 8.300 nan 0.000 0.497 81 K N -0.351 120.032 120.400 -0.027 0.000 2.152 81 K HA -0.164 4.152 4.320 -0.007 0.000 0.206 81 K C 1.891 178.235 176.600 -0.426 0.000 1.048 81 K CA 2.098 58.292 56.287 -0.155 0.000 0.933 81 K CB -1.884 30.573 32.500 -0.072 0.000 0.721 81 K HN 0.425 nan 8.250 nan 0.000 0.447 82 T N 0.496 114.759 114.554 -0.485 0.000 2.867 82 T HA -0.075 4.270 4.350 -0.007 0.000 0.268 82 T C 2.096 176.478 174.700 -0.529 0.000 1.057 82 T CA 1.219 62.878 62.100 -0.735 0.000 1.136 82 T CB -0.216 68.109 68.868 -0.905 0.000 0.874 82 T HN 0.237 nan 8.240 nan 0.000 0.466 83 V N 1.773 121.463 119.914 -0.373 0.000 2.287 83 V HA -0.192 3.924 4.120 -0.007 0.000 0.248 83 V C 2.573 178.465 176.094 -0.337 0.000 1.053 83 V CA 1.459 63.587 62.300 -0.286 0.000 1.027 83 V CB -0.507 30.947 31.823 -0.615 0.000 0.646 83 V HN 0.432 nan 8.190 nan 0.000 0.447 84 M N -0.574 118.754 119.600 -0.453 0.000 2.229 84 M HA -0.113 4.363 4.480 -0.007 0.000 0.264 84 M C 2.087 178.244 176.300 -0.239 0.000 1.063 84 M CA 1.539 56.684 55.300 -0.257 0.000 1.114 84 M CB -1.132 31.388 32.600 -0.134 0.000 1.387 84 M HN 0.338 nan 8.290 nan 0.000 0.420 85 K N 0.011 120.125 120.400 -0.477 0.000 2.097 85 K HA -0.016 4.299 4.320 -0.007 0.000 0.205 85 K C 2.122 178.557 176.600 -0.275 0.000 1.050 85 K CA 1.328 57.261 56.287 -0.589 0.000 0.938 85 K CB -0.205 31.762 32.500 -0.889 0.000 0.718 85 K HN 0.271 nan 8.250 nan 0.000 0.442 86 A N 1.920 124.623 122.820 -0.195 0.000 1.902 86 A HA -0.218 4.098 4.320 -0.007 0.000 0.217 86 A C 2.065 179.655 177.584 0.009 0.000 1.181 86 A CA 1.663 53.690 52.037 -0.018 0.000 0.623 86 A CB -0.363 18.710 19.000 0.121 0.000 0.818 86 A HN 0.211 nan 8.150 nan 0.000 0.443 87 K N -0.389 119.997 120.400 -0.023 0.000 2.057 87 K HA -0.063 4.253 4.320 -0.007 0.000 0.207 87 K C 2.142 178.758 176.600 0.027 0.000 1.049 87 K CA 1.151 57.441 56.287 0.006 0.000 0.931 87 K CB -0.313 32.180 32.500 -0.011 0.000 0.714 87 K HN 0.367 nan 8.250 nan 0.000 0.440 88 A N 0.584 123.409 122.820 0.009 0.000 1.902 88 A HA -0.105 4.210 4.320 -0.007 0.000 0.217 88 A C 2.210 179.834 177.584 0.066 0.000 1.181 88 A CA 1.539 53.599 52.037 0.038 0.000 0.623 88 A CB -0.597 18.441 19.000 0.063 0.000 0.818 88 A HN 0.171 nan 8.150 nan 0.000 0.443 89 V N 0.734 120.698 119.914 0.082 0.000 2.295 89 V HA -0.290 3.826 4.120 -0.007 0.000 0.246 89 V C 2.429 178.684 176.094 0.267 0.000 1.049 89 V CA 2.407 64.857 62.300 0.249 0.000 1.024 89 V CB -1.121 30.857 31.823 0.259 0.000 0.648 89 V HN 0.808 nan 8.190 nan 0.000 0.447 90 N N 0.390 119.185 118.700 0.157 0.000 2.043 90 N HA -0.202 4.534 4.740 -0.007 0.000 0.193 90 N C 1.500 177.085 175.510 0.125 0.000 1.037 90 N CA 1.987 55.113 53.050 0.127 0.000 0.851 90 N CB -0.191 38.348 38.487 0.086 0.000 1.027 90 N HN 0.434 nan 8.380 nan 0.000 0.422 91 D N -0.660 119.805 120.400 0.109 0.000 2.149 91 D HA -0.054 4.582 4.640 -0.007 0.000 0.201 91 D C 1.892 178.263 176.300 0.118 0.000 0.972 91 D CA 0.720 54.775 54.000 0.092 0.000 0.835 91 D CB -0.579 40.262 40.800 0.068 0.000 0.966 91 D HN 0.384 nan 8.370 nan 0.000 0.476 92 c N 0.917 119.615 118.600 0.162 0.000 2.457 92 c HA 0.115 4.681 4.570 -0.007 0.000 0.278 92 c C 2.868 177.141 174.090 0.304 0.000 1.309 92 c CA 0.444 56.901 56.329 0.213 0.000 1.735 92 c CB -0.857 41.748 42.510 0.159 0.000 1.992 92 c HN 0.344 nan 8.230 nan 0.000 0.493 93 A N 1.601 124.608 122.820 0.313 0.000 1.908 93 A HA -0.209 4.106 4.320 -0.007 0.000 0.218 93 A C 1.812 179.454 177.584 0.098 0.000 1.181 93 A CA 1.977 54.100 52.037 0.144 0.000 0.627 93 A CB -0.621 18.415 19.000 0.061 0.000 0.818 93 A HN 0.637 nan 8.150 nan 0.000 0.445 94 N N -0.244 118.515 118.700 0.099 0.000 2.520 94 N HA -0.091 4.645 4.740 -0.007 0.000 0.185 94 N C 1.664 177.216 175.510 0.070 0.000 1.068 94 N CA 1.066 54.158 53.050 0.069 0.000 0.911 94 N CB -0.198 38.326 38.487 0.062 0.000 0.961 94 N HN 0.710 nan 8.380 nan 0.000 0.446 95 Q N -0.501 119.359 119.800 0.100 0.000 2.297 95 Q HA 0.065 4.401 4.340 -0.007 0.000 0.203 95 Q C 1.825 177.898 176.000 0.120 0.000 0.931 95 Q CA 0.725 56.586 55.803 0.098 0.000 0.885 95 Q CB 0.509 29.311 28.738 0.106 0.000 0.991 95 Q HN 0.328 nan 8.270 nan 0.000 0.498 96 V N -3.044 116.971 119.914 0.168 0.000 3.565 96 V HA 0.162 4.278 4.120 -0.007 0.000 0.260 96 V C 0.375 176.561 176.094 0.152 0.000 1.231 96 V CA -0.162 62.284 62.300 0.244 0.000 1.100 96 V CB -0.347 31.687 31.823 0.352 0.000 0.807 96 V HN 0.100 nan 8.190 nan 0.000 0.454 97 N N 1.931 120.673 118.700 0.070 0.000 2.411 97 N HA 0.373 5.109 4.740 -0.007 0.000 0.261 97 N C 1.275 176.786 175.510 0.001 0.000 1.248 97 N CA 0.904 53.963 53.050 0.015 0.000 0.885 97 N CB 0.493 38.970 38.487 -0.016 0.000 1.062 97 N HN 0.688 nan 8.380 nan 0.000 0.471 98 G N 1.613 110.411 108.800 -0.003 0.000 2.189 98 G HA2 -0.367 3.588 3.960 -0.007 0.000 0.267 98 G HA3 -0.367 3.588 3.960 -0.007 0.000 0.267 98 G C 0.772 175.630 174.900 -0.070 0.000 0.975 98 G CA 0.472 45.556 45.100 -0.026 0.000 0.644 98 G HN 0.721 nan 8.290 nan 0.000 0.537 99 A N -1.161 121.590 122.820 -0.116 0.000 2.238 99 A HA 0.612 4.927 4.320 -0.007 0.000 0.210 99 A C 0.410 177.613 177.584 -0.635 0.000 1.179 99 A CA 0.728 52.527 52.037 -0.397 0.000 0.827 99 A CB 0.165 18.838 19.000 -0.544 0.000 0.856 99 A HN 0.804 nan 8.150 nan 0.000 0.488 100 Y N -1.065 119.236 120.300 0.001 0.000 2.317 100 Y HA 0.363 4.908 4.550 -0.008 0.000 0.325 100 Y C -1.933 173.964 175.900 -0.004 0.000 1.066 100 Y CA -1.892 56.210 58.100 0.003 0.000 1.203 100 Y CB 1.407 39.874 38.460 0.011 0.000 1.127 100 Y HN 0.059 nan 8.280 nan 0.000 0.451 101 P HA -0.131 nan 4.420 nan 0.000 0.220 101 P C 0.024 177.360 177.300 0.059 0.000 1.148 101 P CA 1.154 64.289 63.100 0.057 0.000 0.803 101 P CB 0.497 32.218 31.700 0.034 0.000 0.782 102 D N -0.363 120.085 120.400 0.081 0.000 2.225 102 D HA 0.084 4.720 4.640 -0.007 0.000 0.248 102 D C 0.933 177.261 176.300 0.047 0.000 1.096 102 D CA -0.361 53.670 54.000 0.052 0.000 0.863 102 D CB 1.202 42.030 40.800 0.048 0.000 1.156 102 D HN -0.119 nan 8.370 nan 0.000 0.450 103 R N 2.075 122.589 120.500 0.024 0.000 2.120 103 R HA -0.086 4.249 4.340 -0.007 0.000 0.234 103 R C 2.097 178.398 176.300 0.003 0.000 1.123 103 R CA 1.346 57.452 56.100 0.010 0.000 0.975 103 R CB -0.149 30.151 30.300 -0.000 0.000 0.866 103 R HN 0.518 nan 8.270 nan 0.000 0.446 104 c N 0.498 119.100 118.600 0.003 0.000 2.486 104 c HA -0.002 4.564 4.570 -0.007 0.000 0.279 104 c C 1.974 176.048 174.090 -0.028 0.000 1.302 104 c CA 0.159 56.486 56.329 -0.004 0.000 1.720 104 c CB -0.564 41.947 42.510 0.001 0.000 2.030 104 c HN 0.450 nan 8.230 nan 0.000 0.490 105 D N 1.139 121.518 120.400 -0.036 0.000 2.123 105 D HA -0.127 4.508 4.640 -0.007 0.000 0.196 105 D C 1.943 178.098 176.300 -0.242 0.000 0.992 105 D CA 0.960 54.891 54.000 -0.115 0.000 0.833 105 D CB -0.609 40.162 40.800 -0.050 0.000 0.954 105 D HN 0.348 nan 8.370 nan 0.000 0.455 106 L N 0.770 121.931 121.223 -0.103 0.000 2.013 106 L HA -0.180 4.156 4.340 -0.007 0.000 0.212 106 L C 1.976 178.828 176.870 -0.030 0.000 1.073 106 L CA 1.511 56.317 54.840 -0.057 0.000 0.753 106 L CB -0.358 41.728 42.059 0.045 0.000 0.890 106 L HN -0.024 nan 8.230 nan 0.000 0.432 107 I N -0.496 120.078 120.570 0.006 0.000 2.439 107 I HA -0.164 4.002 4.170 -0.007 0.000 0.251 107 I C 2.399 178.563 176.117 0.079 0.000 1.139 107 I CA 0.977 62.340 61.300 0.106 0.000 1.438 107 I CB -1.256 36.792 38.000 0.081 0.000 1.085 107 I HN 0.349 nan 8.210 nan 0.000 0.427 108 K N 1.985 122.368 120.400 -0.029 0.000 2.002 108 K HA -0.142 4.174 4.320 -0.007 0.000 0.209 108 K C 1.725 178.272 176.600 -0.088 0.000 1.048 108 K CA 1.671 57.922 56.287 -0.061 0.000 0.930 108 K CB -0.372 32.071 32.500 -0.094 0.000 0.714 108 K HN 0.244 nan 8.250 nan 0.000 0.438 109 N N -0.277 118.312 118.700 -0.187 0.000 2.188 109 N HA -0.143 4.593 4.740 -0.007 0.000 0.184 109 N C 1.704 177.213 175.510 -0.001 0.000 1.018 109 N CA 1.255 54.198 53.050 -0.178 0.000 0.858 109 N CB -0.329 37.857 38.487 -0.501 0.000 0.989 109 N HN 0.209 nan 8.380 nan 0.000 0.426 110 F N 2.660 122.561 119.950 -0.082 0.000 2.069 110 F HA -0.227 4.297 4.527 -0.005 0.000 0.298 110 F C 2.631 178.429 175.800 -0.004 0.000 1.113 110 F CA 2.054 60.045 58.000 -0.014 0.000 1.214 110 F CB -0.954 38.044 39.000 -0.003 0.000 0.978 110 F HN 0.050 nan 8.300 nan 0.000 0.474 111 T N -2.558 111.873 114.554 -0.205 0.000 2.904 111 T HA -0.130 4.216 4.350 -0.007 0.000 0.267 111 T C 1.669 176.244 174.700 -0.209 0.000 1.059 111 T CA 1.255 63.170 62.100 -0.309 0.000 1.137 111 T CB -0.671 68.129 68.868 -0.113 0.000 0.879 111 T HN 0.214 nan 8.240 nan 0.000 0.467 112 D N 0.708 121.030 120.400 -0.131 0.000 2.117 112 D HA -0.079 4.557 4.640 -0.007 0.000 0.197 112 D C 2.350 178.587 176.300 -0.105 0.000 0.987 112 D CA 1.036 54.976 54.000 -0.099 0.000 0.829 112 D CB -0.912 39.846 40.800 -0.070 0.000 0.961 112 D HN 0.488 nan 8.370 nan 0.000 0.460 113 c N 0.381 118.918 118.600 -0.104 0.000 2.432 113 c HA -0.117 4.449 4.570 -0.007 0.000 0.277 113 c C 2.834 176.859 174.090 -0.108 0.000 1.249 113 c CA 0.622 56.905 56.329 -0.075 0.000 1.725 113 c CB -0.940 41.560 42.510 -0.016 0.000 2.028 113 c HN 0.121 nan 8.230 nan 0.000 0.477 114 V N 1.022 120.807 119.914 -0.214 0.000 2.332 114 V HA -0.212 3.904 4.120 -0.007 0.000 0.248 114 V C 2.784 178.879 176.094 0.002 0.000 1.055 114 V CA 2.437 64.645 62.300 -0.153 0.000 1.038 114 V CB -0.917 30.681 31.823 -0.376 0.000 0.651 114 V HN 0.579 nan 8.190 nan 0.000 0.450 115 R N 0.170 120.619 120.500 -0.085 0.000 2.152 115 R HA -0.122 4.214 4.340 -0.007 0.000 0.232 115 R C 1.610 177.737 176.300 -0.288 0.000 1.117 115 R CA 1.805 57.803 56.100 -0.170 0.000 0.981 115 R CB -0.220 29.994 30.300 -0.143 0.000 0.870 115 R HN 0.613 nan 8.270 nan 0.000 0.451 116 N N -0.841 117.757 118.700 -0.170 0.000 2.314 116 N HA 0.057 4.793 4.740 -0.007 0.000 0.200 116 N C -0.157 175.287 175.510 -0.109 0.000 1.135 116 N CA -0.102 52.859 53.050 -0.148 0.000 0.835 116 N CB 0.785 39.216 38.487 -0.093 0.000 0.989 116 N HN 0.001 nan 8.380 nan 0.000 0.478 117 S N -0.822 114.828 115.700 -0.084 0.000 2.666 117 S HA 0.147 4.613 4.470 -0.007 0.000 0.239 117 S C -0.645 174.004 174.600 0.081 0.000 1.031 117 S CA -0.482 57.720 58.200 0.005 0.000 1.015 117 S CB 0.244 63.465 63.200 0.035 0.000 0.981 117 S HN 0.447 nan 8.310 nan 0.000 0.547 118 Y N 0.000 120.259 120.300 -0.069 0.000 2.660 118 Y HA 0.000 4.549 4.550 -0.002 0.000 0.201 118 Y CA 0.000 58.061 58.100 -0.065 0.000 1.940 118 Y CB 0.000 38.397 38.460 -0.104 0.000 1.050 118 Y HN 0.000 nan 8.280 nan 0.000 0.758