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 2jbx_1_A DATA FIRST_RESID 0 DATA SEQUENCE PXXSRLKTAV YDYLNDVDIT ECTEXDLLCQ LSNcCDFINE TYAKNYDTLY DATA SEQUENCE DIXERDILSY NIVNIKNTLT FALRDASPSV KLATLTLLAS VIKKLNKIQH DATA SEQUENCE TDAAXFSEVI DGIVAEEQQV IGFIQKKcKY NT 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 0 P HA 0.000 nan 4.420 nan 0.000 0.216 0 P C 0.000 177.302 177.300 0.003 0.000 1.155 0 P CA 0.000 63.101 63.100 0.002 0.000 0.800 0 P CB 0.000 31.703 31.700 0.006 0.000 0.726 4 R N -0.095 120.425 120.500 0.035 0.000 2.159 4 R HA -0.154 4.175 4.340 -0.019 0.000 0.252 4 R C 2.139 178.467 176.300 0.047 0.000 1.144 4 R CA 2.345 58.467 56.100 0.036 0.000 0.961 4 R CB -0.787 29.530 30.300 0.028 0.000 0.877 4 R HN 0.643 nan 8.270 nan 0.000 0.444 5 L N 0.613 121.863 121.223 0.045 0.000 2.072 5 L HA -0.081 4.247 4.340 -0.019 0.000 0.205 5 L C 2.036 178.950 176.870 0.073 0.000 1.079 5 L CA 1.914 56.782 54.840 0.047 0.000 0.752 5 L CB -0.574 41.505 42.059 0.033 0.000 0.906 5 L HN 0.033 nan 8.230 nan 0.000 0.436 6 K N -1.016 119.440 120.400 0.094 0.000 2.044 6 K HA -0.186 4.122 4.320 -0.019 0.000 0.210 6 K C 1.899 178.648 176.600 0.249 0.000 1.049 6 K CA 2.275 58.662 56.287 0.166 0.000 0.927 6 K CB -0.601 31.998 32.500 0.165 0.000 0.713 6 K HN 0.366 nan 8.250 nan 0.000 0.443 7 T N 0.300 114.950 114.554 0.160 0.000 2.684 7 T HA -0.161 4.177 4.350 -0.019 0.000 0.267 7 T C 1.820 176.621 174.700 0.168 0.000 1.036 7 T CA 1.531 63.720 62.100 0.148 0.000 1.148 7 T CB -0.529 68.386 68.868 0.078 0.000 0.863 7 T HN 0.464 nan 8.240 nan 0.000 0.436 8 A N 0.653 123.546 122.820 0.122 0.000 1.972 8 A HA -0.048 4.260 4.320 -0.019 0.000 0.219 8 A C 2.563 180.227 177.584 0.133 0.000 1.169 8 A CA 1.287 53.389 52.037 0.108 0.000 0.635 8 A CB -0.906 18.131 19.000 0.061 0.000 0.810 8 A HN 0.374 nan 8.150 nan 0.000 0.446 9 V N -1.756 118.231 119.914 0.123 0.000 2.358 9 V HA -0.250 3.858 4.120 -0.019 0.000 0.246 9 V C 2.312 178.471 176.094 0.109 0.000 1.047 9 V CA 1.894 64.242 62.300 0.080 0.000 1.035 9 V CB -0.907 30.915 31.823 -0.001 0.000 0.658 9 V HN 0.663 nan 8.190 nan 0.000 0.452 10 Y N 0.563 120.924 120.300 0.101 0.000 2.163 10 Y HA -0.199 4.337 4.550 -0.022 0.000 0.288 10 Y C 2.555 178.514 175.900 0.099 0.000 1.136 10 Y CA 1.873 60.030 58.100 0.095 0.000 1.147 10 Y CB -0.347 38.157 38.460 0.073 0.000 0.987 10 Y HN 0.286 nan 8.280 nan 0.000 0.509 11 D N -1.050 119.515 120.400 0.274 0.000 2.123 11 D HA -0.252 4.377 4.640 -0.019 0.000 0.196 11 D C 1.896 178.297 176.300 0.169 0.000 0.992 11 D CA 1.473 55.585 54.000 0.186 0.000 0.833 11 D CB -0.714 40.177 40.800 0.153 0.000 0.954 11 D HN 0.402 nan 8.370 nan 0.000 0.455 12 Y N 1.009 121.345 120.300 0.059 0.000 2.181 12 Y HA -0.120 4.419 4.550 -0.019 0.000 0.288 12 Y C 2.176 178.086 175.900 0.018 0.000 1.146 12 Y CA 1.278 59.397 58.100 0.031 0.000 1.164 12 Y CB -0.256 38.215 38.460 0.018 0.000 0.982 12 Y HN -0.081 nan 8.280 nan 0.000 0.515 13 L N 0.016 121.284 121.223 0.077 0.000 2.179 13 L HA -0.157 4.172 4.340 -0.019 0.000 0.208 13 L C 1.603 178.450 176.870 -0.038 0.000 1.096 13 L CA 0.882 55.706 54.840 -0.026 0.000 0.779 13 L CB -0.393 41.655 42.059 -0.018 0.000 0.922 13 L HN 0.230 nan 8.230 nan 0.000 0.443 14 N N -0.706 118.013 118.700 0.032 0.000 2.422 14 N HA -0.099 4.629 4.740 -0.019 0.000 0.181 14 N C 0.079 175.596 175.510 0.012 0.000 1.080 14 N CA 0.518 53.596 53.050 0.046 0.000 0.893 14 N CB 0.018 38.576 38.487 0.118 0.000 0.973 14 N HN 0.145 nan 8.380 nan 0.000 0.456 15 D N 0.273 120.652 120.400 -0.034 0.000 2.737 15 D HA -0.157 4.472 4.640 -0.019 0.000 0.243 15 D C -0.681 175.620 176.300 0.002 0.000 1.109 15 D CA 0.135 54.099 54.000 -0.059 0.000 0.702 15 D CB -1.444 39.309 40.800 -0.077 0.000 1.068 15 D HN -0.152 nan 8.370 nan 0.000 0.432 16 V N 1.370 121.304 119.914 0.033 0.000 2.843 16 V HA 0.041 4.150 4.120 -0.019 0.000 0.305 16 V C 1.018 177.134 176.094 0.036 0.000 1.065 16 V CA 0.203 62.530 62.300 0.045 0.000 1.116 16 V CB 0.932 32.794 31.823 0.065 0.000 0.968 16 V HN 0.238 nan 8.190 nan 0.000 0.487 17 D N 2.811 123.230 120.400 0.032 0.000 2.382 17 D HA 0.209 4.838 4.640 -0.019 0.000 0.245 17 D C 1.202 177.524 176.300 0.037 0.000 1.120 17 D CA -0.051 53.967 54.000 0.029 0.000 0.890 17 D CB 0.861 41.675 40.800 0.023 0.000 1.201 17 D HN 0.368 nan 8.370 nan 0.000 0.433 18 I N 0.284 120.878 120.570 0.039 0.000 2.143 18 I HA -0.292 3.866 4.170 -0.019 0.000 0.245 18 I C 1.437 177.576 176.117 0.036 0.000 1.068 18 I CA 1.334 62.661 61.300 0.044 0.000 1.326 18 I CB -0.161 37.863 38.000 0.039 0.000 1.028 18 I HN 0.332 nan 8.210 nan 0.000 0.412 19 T N 0.710 115.282 114.554 0.029 0.000 2.902 19 T HA -0.023 4.315 4.350 -0.019 0.000 0.301 19 T C 0.337 175.052 174.700 0.026 0.000 1.012 19 T CA 0.318 62.433 62.100 0.024 0.000 1.151 19 T CB 0.142 69.022 68.868 0.020 0.000 0.946 19 T HN 0.378 nan 8.240 nan 0.000 0.542 20 E N 1.073 121.288 120.200 0.025 0.000 2.442 20 E HA -0.157 4.181 4.350 -0.019 0.000 0.256 20 E C -0.688 175.932 176.600 0.033 0.000 1.095 20 E CA 0.485 56.901 56.400 0.026 0.000 0.747 20 E CB -1.594 28.120 29.700 0.024 0.000 1.310 20 E HN 0.606 nan 8.360 nan 0.000 0.396 21 C N 0.796 120.119 119.300 0.037 0.000 2.340 21 C HA 0.527 4.975 4.460 -0.019 0.000 0.323 21 C C 1.954 176.967 174.990 0.039 0.000 1.260 21 C CA 0.254 59.300 59.018 0.045 0.000 1.464 21 C CB 0.363 28.137 27.740 0.058 0.000 2.156 21 C HN 0.575 nan 8.230 nan 0.000 0.476 22 T N 1.145 115.721 114.554 0.037 0.000 3.155 22 T HA 0.100 4.438 4.350 -0.019 0.000 0.264 22 T C 0.406 175.126 174.700 0.032 0.000 1.160 22 T CA 1.014 63.132 62.100 0.030 0.000 1.075 22 T CB -0.231 68.651 68.868 0.025 0.000 0.921 22 T HN 0.824 nan 8.240 nan 0.000 0.533 26 L N 1.245 122.480 121.223 0.019 0.000 2.209 26 L HA 0.263 4.592 4.340 -0.019 0.000 0.207 26 L C 1.873 178.749 176.870 0.010 0.000 1.094 26 L CA 1.180 56.028 54.840 0.013 0.000 0.790 26 L CB -0.448 41.622 42.059 0.019 0.000 0.932 26 L HN 0.163 nan 8.230 nan 0.000 0.447 27 L N -1.358 119.887 121.223 0.036 0.000 1.956 27 L HA -0.390 3.939 4.340 -0.019 0.000 0.216 27 L C 2.580 179.477 176.870 0.046 0.000 1.073 27 L CA 2.161 57.040 54.840 0.065 0.000 0.762 27 L CB -0.450 41.670 42.059 0.101 0.000 0.889 27 L HN 0.370 nan 8.230 nan 0.000 0.433 28 C N -0.233 119.095 119.300 0.047 0.000 2.328 28 C HA -0.282 4.167 4.460 -0.019 0.000 0.276 28 C C 2.746 177.739 174.990 0.005 0.000 1.173 28 C CA 1.371 60.410 59.018 0.034 0.000 1.774 28 C CB -1.354 26.402 27.740 0.027 0.000 2.009 28 C HN 0.609 nan 8.230 nan 0.000 0.436 29 Q N 0.194 119.987 119.800 -0.011 0.000 1.978 29 Q HA -0.289 4.039 4.340 -0.019 0.000 0.211 29 Q C 2.277 178.243 176.000 -0.057 0.000 1.013 29 Q CA 1.821 57.605 55.803 -0.032 0.000 0.869 29 Q CB -0.966 27.755 28.738 -0.029 0.000 0.953 29 Q HN 0.705 nan 8.270 nan 0.000 0.415 30 L N 0.511 121.682 121.223 -0.086 0.000 2.085 30 L HA -0.301 4.027 4.340 -0.019 0.000 0.218 30 L C 2.679 179.371 176.870 -0.297 0.000 1.080 30 L CA 1.698 56.421 54.840 -0.196 0.000 0.776 30 L CB -0.313 41.592 42.059 -0.257 0.000 0.891 30 L HN 0.270 nan 8.230 nan 0.000 0.437 31 S N -1.034 114.563 115.700 -0.172 0.000 2.425 31 S HA -0.080 4.378 4.470 -0.019 0.000 0.225 31 S C 1.598 176.225 174.600 0.045 0.000 1.024 31 S CA 0.813 59.013 58.200 0.001 0.000 0.951 31 S CB -0.142 63.201 63.200 0.238 0.000 0.796 31 S HN 0.506 nan 8.310 nan 0.000 0.498 32 N N 1.286 119.996 118.700 0.016 0.000 2.062 32 N HA -0.094 4.634 4.740 -0.019 0.000 0.191 32 N C 2.034 177.571 175.510 0.044 0.000 1.042 32 N CA 1.395 54.462 53.050 0.028 0.000 0.845 32 N CB -1.410 37.078 38.487 0.002 0.000 1.024 32 N HN 0.477 nan 8.380 nan 0.000 0.424 33 c N 0.979 119.577 118.600 -0.004 0.000 2.413 33 c HA -0.107 4.451 4.570 -0.019 0.000 0.277 33 c C 3.045 177.206 174.090 0.118 0.000 1.265 33 c CA 0.479 56.820 56.329 0.021 0.000 1.752 33 c CB -1.320 41.188 42.510 -0.003 0.000 1.998 33 c HN 0.513 nan 8.230 nan 0.000 0.489 34 C N 0.525 119.852 119.300 0.045 0.000 2.436 34 C HA -0.076 4.373 4.460 -0.019 0.000 0.277 34 C C 2.325 177.356 174.990 0.069 0.000 1.241 34 C CA 1.526 60.573 59.018 0.049 0.000 1.721 34 C CB -1.281 26.459 27.740 0.001 0.000 2.043 34 C HN 0.613 nan 8.230 nan 0.000 0.472 35 D N 0.100 120.547 120.400 0.079 0.000 2.133 35 D HA -0.166 4.463 4.640 -0.019 0.000 0.195 35 D C 1.722 178.049 176.300 0.045 0.000 0.997 35 D CA 1.241 55.270 54.000 0.049 0.000 0.840 35 D CB -0.602 40.230 40.800 0.054 0.000 0.947 35 D HN 0.512 nan 8.370 nan 0.000 0.452 36 F N 1.452 121.375 119.950 -0.045 0.000 2.046 36 F HA -0.201 4.314 4.527 -0.020 0.000 0.297 36 F C 2.254 178.039 175.800 -0.024 0.000 1.123 36 F CA 1.355 59.313 58.000 -0.070 0.000 1.199 36 F CB -0.403 38.533 39.000 -0.106 0.000 0.972 36 F HN -0.129 nan 8.300 nan 0.000 0.474 37 I N 0.307 121.077 120.570 0.334 0.000 2.052 37 I HA -0.427 3.731 4.170 -0.019 0.000 0.235 37 I C 2.352 178.567 176.117 0.163 0.000 1.046 37 I CA 1.804 63.339 61.300 0.392 0.000 1.308 37 I CB -0.969 37.261 38.000 0.383 0.000 1.031 37 I HN 0.236 nan 8.210 nan 0.000 0.395 38 N N 0.834 119.465 118.700 -0.115 0.000 2.089 38 N HA -0.261 4.468 4.740 -0.019 0.000 0.198 38 N C 1.722 177.167 175.510 -0.109 0.000 1.017 38 N CA 2.030 54.920 53.050 -0.267 0.000 0.880 38 N CB -0.228 38.107 38.487 -0.253 0.000 1.042 38 N HN 0.456 nan 8.380 nan 0.000 0.446 39 E N -1.129 118.980 120.200 -0.152 0.000 2.046 39 E HA -0.049 4.289 4.350 -0.019 0.000 0.190 39 E C 1.860 178.302 176.600 -0.263 0.000 0.982 39 E CA 1.411 57.692 56.400 -0.198 0.000 0.800 39 E CB -0.181 29.369 29.700 -0.249 0.000 0.756 39 E HN 0.307 nan 8.360 nan 0.000 0.449 40 T N -0.026 114.265 114.554 -0.439 0.000 2.881 40 T HA -0.126 4.212 4.350 -0.019 0.000 0.270 40 T C 0.387 174.728 174.700 -0.598 0.000 1.068 40 T CA 1.090 62.831 62.100 -0.598 0.000 1.131 40 T CB -0.113 68.242 68.868 -0.855 0.000 0.871 40 T HN 0.201 nan 8.240 nan 0.000 0.479 41 Y N -0.115 120.240 120.300 0.091 0.000 2.736 41 Y HA 0.629 5.171 4.550 -0.014 0.000 0.293 41 Y C 1.630 177.692 175.900 0.270 0.000 1.062 41 Y CA -0.876 57.347 58.100 0.206 0.000 1.247 41 Y CB -0.371 38.289 38.460 0.332 0.000 1.200 41 Y HN 0.087 nan 8.280 nan 0.000 0.552 42 A N 0.578 123.520 122.820 0.203 0.000 1.927 42 A HA -0.305 4.003 4.320 -0.019 0.000 0.220 42 A C 2.179 179.870 177.584 0.178 0.000 1.185 42 A CA 2.090 54.224 52.037 0.162 0.000 0.639 42 A CB -0.301 18.723 19.000 0.040 0.000 0.820 42 A HN 0.473 nan 8.150 nan 0.000 0.451 43 K N 0.021 120.501 120.400 0.133 0.000 2.013 43 K HA -0.268 4.041 4.320 -0.019 0.000 0.225 43 K C 1.741 178.399 176.600 0.096 0.000 1.056 43 K CA 2.457 58.802 56.287 0.097 0.000 0.971 43 K CB -0.484 32.066 32.500 0.084 0.000 0.731 43 K HN 0.698 nan 8.250 nan 0.000 0.450 44 N N -0.733 118.025 118.700 0.098 0.000 2.058 44 N HA -0.141 4.587 4.740 -0.019 0.000 0.191 44 N C 1.776 177.252 175.510 -0.057 0.000 1.037 44 N CA 1.507 54.542 53.050 -0.025 0.000 0.848 44 N CB -0.466 37.938 38.487 -0.139 0.000 1.021 44 N HN 0.215 nan 8.380 nan 0.000 0.422 45 Y N 1.240 121.585 120.300 0.075 0.000 2.241 45 Y HA -0.207 4.329 4.550 -0.023 0.000 0.286 45 Y C 1.823 177.765 175.900 0.071 0.000 1.166 45 Y CA 1.036 59.180 58.100 0.074 0.000 1.203 45 Y CB -0.229 38.279 38.460 0.080 0.000 0.977 45 Y HN 0.092 nan 8.280 nan 0.000 0.529 46 D N -0.829 119.684 120.400 0.188 0.000 2.078 46 D HA -0.171 4.457 4.640 -0.019 0.000 0.193 46 D C 2.420 178.775 176.300 0.093 0.000 0.990 46 D CA 2.231 56.290 54.000 0.099 0.000 0.827 46 D CB -0.814 40.020 40.800 0.057 0.000 0.975 46 D HN 0.378 nan 8.370 nan 0.000 0.451 47 T N -0.846 113.745 114.554 0.063 0.000 2.915 47 T HA -0.098 4.240 4.350 -0.019 0.000 0.269 47 T C 2.189 176.918 174.700 0.049 0.000 1.071 47 T CA 0.623 62.749 62.100 0.043 0.000 1.132 47 T CB -0.381 68.495 68.868 0.014 0.000 0.878 47 T HN 0.002 nan 8.240 nan 0.000 0.479 48 L N -0.363 120.885 121.223 0.041 0.000 2.027 48 L HA 0.079 4.407 4.340 -0.019 0.000 0.206 48 L C 2.480 179.405 176.870 0.092 0.000 1.074 48 L CA 1.592 56.443 54.840 0.019 0.000 0.745 48 L CB -0.721 41.309 42.059 -0.049 0.000 0.898 48 L HN 0.370 nan 8.230 nan 0.000 0.433 49 Y N 0.597 120.908 120.300 0.018 0.000 2.224 49 Y HA -0.273 4.265 4.550 -0.019 0.000 0.289 49 Y C 2.153 178.057 175.900 0.008 0.000 1.146 49 Y CA 1.715 59.827 58.100 0.020 0.000 1.182 49 Y CB -0.551 37.933 38.460 0.041 0.000 0.983 49 Y HN 0.298 nan 8.280 nan 0.000 0.524 50 D N 0.952 121.603 120.400 0.419 0.000 2.149 50 D HA -0.130 4.499 4.640 -0.019 0.000 0.198 50 D C 1.242 177.623 176.300 0.135 0.000 0.990 50 D CA 1.679 55.851 54.000 0.286 0.000 0.839 50 D CB -0.508 40.375 40.800 0.137 0.000 0.948 50 D HN 0.588 nan 8.370 nan 0.000 0.460 54 R N 1.321 121.794 120.500 -0.044 0.000 2.113 54 R HA -0.171 4.158 4.340 -0.019 0.000 0.244 54 R C 1.235 177.519 176.300 -0.027 0.000 1.142 54 R CA 1.967 58.054 56.100 -0.020 0.000 0.953 54 R CB -0.347 29.946 30.300 -0.012 0.000 0.860 54 R HN 0.303 nan 8.270 nan 0.000 0.438 55 D N 0.368 120.737 120.400 -0.051 0.000 2.183 55 D HA -0.022 4.606 4.640 -0.019 0.000 0.203 55 D C 2.047 178.318 176.300 -0.049 0.000 0.969 55 D CA 0.728 54.702 54.000 -0.044 0.000 0.842 55 D CB -0.023 40.744 40.800 -0.054 0.000 0.957 55 D HN 0.216 nan 8.370 nan 0.000 0.484 56 I N 0.928 121.442 120.570 -0.094 0.000 2.060 56 I HA -0.210 3.948 4.170 -0.019 0.000 0.233 56 I C 0.543 176.673 176.117 0.021 0.000 1.054 56 I CA 0.329 61.575 61.300 -0.090 0.000 1.318 56 I CB -0.345 37.518 38.000 -0.228 0.000 1.054 56 I HN -0.071 nan 8.210 nan 0.000 0.395 57 L N 1.267 122.502 121.223 0.019 0.000 2.529 57 L HA -0.131 4.198 4.340 -0.019 0.000 0.287 57 L C 1.398 178.310 176.870 0.070 0.000 1.241 57 L CA 1.489 56.367 54.840 0.062 0.000 0.857 57 L CB -0.072 42.014 42.059 0.045 0.000 1.113 57 L HN 0.569 nan 8.230 nan 0.000 0.504 58 S N 2.215 117.971 115.700 0.095 0.000 1.961 58 S HA -0.335 4.123 4.470 -0.019 0.000 0.239 58 S C 0.636 175.350 174.600 0.189 0.000 1.051 58 S CA 1.077 59.337 58.200 0.100 0.000 1.476 58 S CB -1.702 61.532 63.200 0.056 0.000 1.861 58 S HN 1.222 nan 8.310 nan 0.000 0.559 59 Y N 1.392 121.695 120.300 0.005 0.000 3.477 59 Y HA -0.124 4.416 4.550 -0.016 0.000 0.216 59 Y C 0.012 175.921 175.900 0.015 0.000 1.296 59 Y CA 1.098 59.207 58.100 0.015 0.000 1.535 59 Y CB -1.683 36.785 38.460 0.014 0.000 1.482 59 Y HN 0.655 nan 8.280 nan 0.000 0.597 60 N N 2.018 120.718 118.700 -0.001 0.000 3.188 60 N HA 0.117 4.845 4.740 -0.019 0.000 0.279 60 N C 1.128 176.598 175.510 -0.067 0.000 1.213 60 N CA 0.111 53.151 53.050 -0.017 0.000 1.138 60 N CB -0.154 38.334 38.487 0.001 0.000 1.417 60 N HN 0.392 nan 8.380 nan 0.000 0.526 61 I N 1.089 121.575 120.570 -0.139 0.000 2.248 61 I HA -0.254 3.905 4.170 -0.019 0.000 0.248 61 I C 2.103 178.188 176.117 -0.053 0.000 1.107 61 I CA 0.753 61.963 61.300 -0.150 0.000 1.373 61 I CB -1.094 36.722 38.000 -0.307 0.000 1.055 61 I HN 0.202 nan 8.210 nan 0.000 0.418 62 V N 1.805 121.689 119.914 -0.050 0.000 2.233 62 V HA -0.287 3.822 4.120 -0.019 0.000 0.247 62 V C 2.291 178.391 176.094 0.010 0.000 1.050 62 V CA 2.073 64.361 62.300 -0.020 0.000 1.010 62 V CB -0.935 30.877 31.823 -0.018 0.000 0.637 62 V HN 0.413 nan 8.190 nan 0.000 0.444 63 N N 0.190 118.891 118.700 0.002 0.000 2.205 63 N HA -0.131 4.597 4.740 -0.019 0.000 0.186 63 N C 1.751 177.268 175.510 0.010 0.000 1.015 63 N CA 1.583 54.636 53.050 0.004 0.000 0.862 63 N CB -0.398 38.083 38.487 -0.010 0.000 0.986 63 N HN 0.483 nan 8.380 nan 0.000 0.429 64 I N 1.420 122.004 120.570 0.024 0.000 2.142 64 I HA -0.273 3.885 4.170 -0.019 0.000 0.240 64 I C 2.183 178.358 176.117 0.097 0.000 1.078 64 I CA 1.289 62.618 61.300 0.048 0.000 1.343 64 I CB -0.203 37.847 38.000 0.083 0.000 1.046 64 I HN 0.081 nan 8.210 nan 0.000 0.405 65 K N 0.784 121.281 120.400 0.163 0.000 1.991 65 K HA -0.190 4.118 4.320 -0.019 0.000 0.212 65 K C 1.944 178.595 176.600 0.086 0.000 1.049 65 K CA 1.794 58.171 56.287 0.150 0.000 0.932 65 K CB -0.365 32.204 32.500 0.116 0.000 0.717 65 K HN 0.280 nan 8.250 nan 0.000 0.441 66 N N 0.454 119.192 118.700 0.063 0.000 2.037 66 N HA -0.183 4.546 4.740 -0.019 0.000 0.196 66 N C 1.877 177.437 175.510 0.083 0.000 1.034 66 N CA 2.032 55.121 53.050 0.065 0.000 0.861 66 N CB -1.007 37.508 38.487 0.048 0.000 1.039 66 N HN 0.221 nan 8.380 nan 0.000 0.427 67 T N 2.414 116.994 114.554 0.043 0.000 2.607 67 T HA -0.078 4.261 4.350 -0.019 0.000 0.267 67 T C 2.152 176.879 174.700 0.045 0.000 1.049 67 T CA 1.090 63.197 62.100 0.013 0.000 1.162 67 T CB -0.429 68.418 68.868 -0.036 0.000 0.863 67 T HN 0.182 nan 8.240 nan 0.000 0.424 68 L N 0.531 121.773 121.223 0.031 0.000 2.217 68 L HA -0.030 4.299 4.340 -0.019 0.000 0.211 68 L C 2.738 179.642 176.870 0.058 0.000 1.107 68 L CA 0.943 55.797 54.840 0.024 0.000 0.783 68 L CB -0.968 41.077 42.059 -0.024 0.000 0.919 68 L HN 0.252 nan 8.230 nan 0.000 0.442 69 T N -0.224 114.377 114.554 0.078 0.000 3.035 69 T HA -0.121 4.218 4.350 -0.019 0.000 0.268 69 T C 1.504 176.252 174.700 0.080 0.000 1.109 69 T CA 0.642 62.780 62.100 0.065 0.000 1.119 69 T CB -0.252 68.651 68.868 0.057 0.000 0.900 69 T HN 0.249 nan 8.240 nan 0.000 0.503 70 F N 2.448 122.382 119.950 -0.026 0.000 2.095 70 F HA -0.029 4.490 4.527 -0.012 0.000 0.298 70 F C 1.964 177.744 175.800 -0.034 0.000 1.104 70 F CA 1.264 59.247 58.000 -0.029 0.000 1.232 70 F CB -0.213 38.768 39.000 -0.033 0.000 0.987 70 F HN 0.114 nan 8.300 nan 0.000 0.475 71 A N 0.338 123.207 122.820 0.082 0.000 2.579 71 A HA 0.244 4.553 4.320 -0.019 0.000 0.273 71 A C 1.589 179.132 177.584 -0.068 0.000 1.363 71 A CA -0.076 51.943 52.037 -0.031 0.000 0.953 71 A CB -0.888 18.153 19.000 0.068 0.000 1.034 71 A HN 0.554 nan 8.150 nan 0.000 0.536 72 L N -2.017 119.157 121.223 -0.082 0.000 2.388 72 L HA 0.134 4.462 4.340 -0.019 0.000 0.209 72 L C 2.602 179.432 176.870 -0.066 0.000 1.061 72 L CA 0.364 55.170 54.840 -0.056 0.000 0.834 72 L CB -0.233 41.811 42.059 -0.025 0.000 1.029 72 L HN 0.480 nan 8.230 nan 0.000 0.473 73 R N 0.041 120.493 120.500 -0.080 0.000 2.066 73 R HA -0.190 4.139 4.340 -0.019 0.000 0.232 73 R C 1.883 178.147 176.300 -0.060 0.000 1.131 73 R CA 1.950 58.012 56.100 -0.064 0.000 0.955 73 R CB -0.063 30.204 30.300 -0.055 0.000 0.851 73 R HN 0.346 nan 8.270 nan 0.000 0.432 74 D N -0.538 119.820 120.400 -0.070 0.000 2.202 74 D HA -0.015 4.614 4.640 -0.019 0.000 0.214 74 D C 0.890 177.150 176.300 -0.067 0.000 0.967 74 D CA 1.155 55.118 54.000 -0.061 0.000 0.871 74 D CB 0.185 40.950 40.800 -0.058 0.000 1.020 74 D HN 0.160 nan 8.370 nan 0.000 0.474 75 A N -0.026 122.749 122.820 -0.075 0.000 5.684 75 A HA -0.170 4.138 4.320 -0.019 0.000 0.306 75 A C 0.379 177.911 177.584 -0.086 0.000 1.885 75 A CA 2.353 54.342 52.037 -0.081 0.000 0.721 75 A CB -1.696 17.253 19.000 -0.084 0.000 1.295 75 A HN 1.183 nan 8.150 nan 0.000 0.386 76 S N -3.962 111.669 115.700 -0.117 0.000 2.714 76 S HA 0.537 4.995 4.470 -0.019 0.000 0.284 76 S C -2.339 172.111 174.600 -0.250 0.000 1.019 76 S CA -0.117 58.000 58.200 -0.138 0.000 0.856 76 S CB 0.925 64.062 63.200 -0.106 0.000 1.075 76 S HN 0.720 nan 8.310 nan 0.000 0.455 77 P HA -0.254 nan 4.420 nan 0.000 0.221 77 P C 1.615 178.240 177.300 -1.125 0.000 1.151 77 P CA 2.513 65.236 63.100 -0.628 0.000 0.843 77 P CB -0.252 31.131 31.700 -0.529 0.000 0.778 78 S N -1.860 113.365 115.700 -0.793 0.000 2.345 78 S HA -0.076 4.383 4.470 -0.019 0.000 0.219 78 S C 1.993 176.439 174.600 -0.258 0.000 1.031 78 S CA 1.153 59.046 58.200 -0.512 0.000 0.984 78 S CB -1.521 61.616 63.200 -0.104 0.000 0.874 78 S HN -0.010 nan 8.310 nan 0.000 0.451 79 V N 2.692 122.490 119.914 -0.193 0.000 2.667 79 V HA -0.064 4.044 4.120 -0.019 0.000 0.252 79 V C 2.453 178.479 176.094 -0.113 0.000 1.065 79 V CA 1.500 63.729 62.300 -0.120 0.000 1.083 79 V CB -0.667 31.103 31.823 -0.089 0.000 0.692 79 V HN 0.489 nan 8.190 nan 0.000 0.468 80 K N -0.296 120.003 120.400 -0.168 0.000 2.217 80 K HA -0.036 4.273 4.320 -0.019 0.000 0.202 80 K C 1.970 178.502 176.600 -0.113 0.000 1.051 80 K CA 1.053 57.259 56.287 -0.136 0.000 0.952 80 K CB -0.095 32.309 32.500 -0.159 0.000 0.736 80 K HN 0.348 nan 8.250 nan 0.000 0.453 81 L N 0.185 121.320 121.223 -0.146 0.000 2.307 81 L HA 0.022 4.351 4.340 -0.019 0.000 0.211 81 L C 2.359 179.266 176.870 0.061 0.000 1.099 81 L CA 0.431 55.249 54.840 -0.035 0.000 0.816 81 L CB -0.197 41.876 42.059 0.023 0.000 0.952 81 L HN 0.085 nan 8.230 nan 0.000 0.455 82 A N -0.215 122.653 122.820 0.080 0.000 1.858 82 A HA -0.214 4.094 4.320 -0.019 0.000 0.216 82 A C 2.332 180.040 177.584 0.206 0.000 1.190 82 A CA 2.438 54.606 52.037 0.218 0.000 0.617 82 A CB -1.065 17.993 19.000 0.098 0.000 0.827 82 A HN 0.390 nan 8.150 nan 0.000 0.443 83 T N 0.344 114.944 114.554 0.077 0.000 2.720 83 T HA -0.200 4.139 4.350 -0.019 0.000 0.268 83 T C 1.802 176.530 174.700 0.046 0.000 1.037 83 T CA 1.615 63.745 62.100 0.050 0.000 1.144 83 T CB -0.503 68.366 68.868 0.002 0.000 0.864 83 T HN 0.384 nan 8.240 nan 0.000 0.444 84 L N 1.079 122.318 121.223 0.027 0.000 2.265 84 L HA -0.034 4.294 4.340 -0.019 0.000 0.215 84 L C 2.231 179.142 176.870 0.069 0.000 1.117 84 L CA 1.494 56.345 54.840 0.019 0.000 0.782 84 L CB -0.866 41.182 42.059 -0.017 0.000 0.914 84 L HN 0.151 nan 8.230 nan 0.000 0.441 85 T N -0.373 114.236 114.554 0.092 0.000 2.809 85 T HA -0.099 4.239 4.350 -0.019 0.000 0.260 85 T C 1.880 176.624 174.700 0.074 0.000 1.039 85 T CA 1.435 63.571 62.100 0.061 0.000 1.141 85 T CB -0.292 68.531 68.868 -0.076 0.000 0.869 85 T HN 0.291 nan 8.240 nan 0.000 0.437 86 L N 0.849 122.193 121.223 0.201 0.000 1.971 86 L HA -0.099 4.230 4.340 -0.019 0.000 0.215 86 L C 2.539 179.427 176.870 0.030 0.000 1.072 86 L CA 1.447 56.402 54.840 0.192 0.000 0.758 86 L CB -0.504 41.675 42.059 0.200 0.000 0.889 86 L HN 0.286 nan 8.230 nan 0.000 0.433 87 L N -0.579 120.622 121.223 -0.036 0.000 2.021 87 L HA -0.309 4.019 4.340 -0.019 0.000 0.215 87 L C 2.712 179.501 176.870 -0.135 0.000 1.074 87 L CA 1.804 56.541 54.840 -0.172 0.000 0.760 87 L CB -0.511 41.440 42.059 -0.180 0.000 0.889 87 L HN 0.389 nan 8.230 nan 0.000 0.433 88 A N -0.837 121.969 122.820 -0.023 0.000 1.873 88 A HA -0.260 4.048 4.320 -0.019 0.000 0.218 88 A C 2.376 179.937 177.584 -0.038 0.000 1.193 88 A CA 2.349 54.376 52.037 -0.016 0.000 0.629 88 A CB -0.906 18.151 19.000 0.096 0.000 0.826 88 A HN 0.536 nan 8.150 nan 0.000 0.447 89 S N -0.562 115.143 115.700 0.007 0.000 2.359 89 S HA -0.160 4.298 4.470 -0.019 0.000 0.224 89 S C 1.927 176.546 174.600 0.032 0.000 1.035 89 S CA 1.542 59.771 58.200 0.048 0.000 1.018 89 S CB -0.649 62.630 63.200 0.131 0.000 0.876 89 S HN 0.355 nan 8.310 nan 0.000 0.448 90 V N 2.359 122.253 119.914 -0.033 0.000 2.255 90 V HA -0.141 3.967 4.120 -0.019 0.000 0.247 90 V C 2.178 178.211 176.094 -0.102 0.000 1.051 90 V CA 1.547 63.782 62.300 -0.108 0.000 1.018 90 V CB -0.585 31.106 31.823 -0.220 0.000 0.641 90 V HN 0.499 nan 8.190 nan 0.000 0.445 91 I N 0.810 121.297 120.570 -0.139 0.000 2.676 91 I HA -0.165 3.994 4.170 -0.019 0.000 0.259 91 I C 2.304 178.408 176.117 -0.022 0.000 1.194 91 I CA 1.805 63.057 61.300 -0.081 0.000 1.473 91 I CB -0.679 37.258 38.000 -0.104 0.000 1.096 91 I HN 0.408 nan 8.210 nan 0.000 0.443 92 K N 1.876 122.261 120.400 -0.025 0.000 2.362 92 K HA -0.131 4.178 4.320 -0.019 0.000 0.200 92 K C 1.719 178.338 176.600 0.031 0.000 1.046 92 K CA 1.409 57.692 56.287 -0.007 0.000 0.952 92 K CB 0.048 32.536 32.500 -0.019 0.000 0.753 92 K HN 0.485 nan 8.250 nan 0.000 0.466 93 K N -0.508 119.925 120.400 0.054 0.000 2.435 93 K HA 0.151 4.460 4.320 -0.019 0.000 0.199 93 K C 1.654 178.314 176.600 0.100 0.000 1.153 93 K CA -0.074 56.264 56.287 0.085 0.000 0.974 93 K CB 0.044 32.623 32.500 0.132 0.000 0.997 93 K HN -0.013 nan 8.250 nan 0.000 0.547 94 L N 1.627 122.910 121.223 0.100 0.000 2.265 94 L HA -0.103 4.226 4.340 -0.019 0.000 0.215 94 L C 1.758 178.754 176.870 0.210 0.000 1.117 94 L CA 0.813 55.775 54.840 0.203 0.000 0.782 94 L CB -0.542 41.616 42.059 0.164 0.000 0.914 94 L HN 0.287 nan 8.230 nan 0.000 0.441 95 N N 0.384 119.150 118.700 0.111 0.000 2.300 95 N HA -0.090 4.639 4.740 -0.019 0.000 0.179 95 N C 1.717 177.272 175.510 0.075 0.000 1.016 95 N CA 0.916 54.013 53.050 0.078 0.000 0.876 95 N CB 0.110 38.620 38.487 0.037 0.000 0.979 95 N HN 0.315 nan 8.380 nan 0.000 0.432 96 K N 0.391 120.832 120.400 0.069 0.000 2.147 96 K HA 0.030 4.338 4.320 -0.019 0.000 0.205 96 K C 1.830 178.460 176.600 0.050 0.000 1.049 96 K CA 0.741 57.062 56.287 0.057 0.000 0.936 96 K CB 0.065 32.599 32.500 0.056 0.000 0.722 96 K HN 0.184 nan 8.250 nan 0.000 0.446 97 I N 0.045 120.652 120.570 0.063 0.000 2.617 97 I HA -0.168 3.990 4.170 -0.019 0.000 0.256 97 I C 0.604 176.705 176.117 -0.026 0.000 1.167 97 I CA 0.515 61.833 61.300 0.031 0.000 1.469 97 I CB 0.224 38.270 38.000 0.077 0.000 1.098 97 I HN 0.228 nan 8.210 nan 0.000 0.436 98 Q N -0.732 119.073 119.800 0.007 0.000 2.837 98 Q HA 0.043 4.372 4.340 -0.019 0.000 0.239 98 Q C -0.726 175.318 176.000 0.073 0.000 1.001 98 Q CA -0.673 55.115 55.803 -0.025 0.000 0.960 98 Q CB 0.324 28.911 28.738 -0.251 0.000 1.923 98 Q HN 0.225 nan 8.270 nan 0.000 0.471 99 H N 1.643 120.727 119.070 0.024 0.000 3.157 99 H HA 0.246 4.791 4.556 -0.018 0.000 0.299 99 H C -1.139 174.263 175.328 0.123 0.000 0.961 99 H CA 1.960 58.047 56.048 0.064 0.000 1.428 99 H CB 0.641 30.427 29.762 0.042 0.000 1.459 99 H HN 0.514 nan 8.280 nan 0.000 0.566 100 T N 6.345 120.656 114.554 -0.405 0.000 2.965 100 T HA 0.099 4.437 4.350 -0.019 0.000 0.306 100 T C -0.671 173.872 174.700 -0.262 0.000 0.991 100 T CA -0.923 61.081 62.100 -0.160 0.000 1.001 100 T CB 0.887 69.822 68.868 0.111 0.000 0.984 100 T HN 0.637 nan 8.240 nan 0.000 0.446 101 D N 1.924 122.235 120.400 -0.149 0.000 2.302 101 D HA 0.349 4.977 4.640 -0.019 0.000 0.248 101 D C 1.281 177.652 176.300 0.118 0.000 1.094 101 D CA -0.286 53.713 54.000 -0.001 0.000 0.897 101 D CB 1.739 42.604 40.800 0.108 0.000 1.200 101 D HN 0.574 nan 8.370 nan 0.000 0.429 102 A N 3.519 126.437 122.820 0.163 0.000 1.986 102 A HA -0.045 4.263 4.320 -0.019 0.000 0.220 102 A C 1.301 179.033 177.584 0.246 0.000 1.171 102 A CA 1.566 53.706 52.037 0.170 0.000 0.640 102 A CB -0.474 18.558 19.000 0.055 0.000 0.811 102 A HN 0.675 nan 8.150 nan 0.000 0.451 106 S N 1.355 117.140 115.700 0.141 0.000 2.433 106 S HA -0.389 4.069 4.470 -0.019 0.000 0.276 106 S C 2.007 176.670 174.600 0.104 0.000 1.122 106 S CA 3.011 61.304 58.200 0.154 0.000 1.277 106 S CB -0.154 63.128 63.200 0.137 0.000 1.198 106 S HN 0.533 nan 8.310 nan 0.000 0.440 107 E N 1.160 121.406 120.200 0.076 0.000 2.035 107 E HA -0.140 4.198 4.350 -0.019 0.000 0.204 107 E C 2.178 178.815 176.600 0.063 0.000 1.025 107 E CA 1.699 58.135 56.400 0.059 0.000 0.835 107 E CB -1.265 28.461 29.700 0.044 0.000 0.764 107 E HN 0.497 nan 8.360 nan 0.000 0.457 108 V N 1.108 121.078 119.914 0.094 0.000 2.380 108 V HA -0.267 3.841 4.120 -0.019 0.000 0.251 108 V C 2.323 178.431 176.094 0.023 0.000 1.063 108 V CA 1.879 64.220 62.300 0.069 0.000 1.055 108 V CB -0.669 31.214 31.823 0.099 0.000 0.657 108 V HN 0.216 nan 8.190 nan 0.000 0.455 109 I N 0.078 120.657 120.570 0.015 0.000 2.179 109 I HA -0.214 3.945 4.170 -0.019 0.000 0.242 109 I C 2.380 178.498 176.117 0.001 0.000 1.088 109 I CA 1.613 62.889 61.300 -0.040 0.000 1.357 109 I CB -0.582 37.322 38.000 -0.159 0.000 1.051 109 I HN 0.291 nan 8.210 nan 0.000 0.409 110 D N 1.109 121.531 120.400 0.036 0.000 2.149 110 D HA -0.185 4.443 4.640 -0.019 0.000 0.194 110 D C 2.116 178.424 176.300 0.013 0.000 1.001 110 D CA 1.711 55.733 54.000 0.037 0.000 0.849 110 D CB -0.613 40.212 40.800 0.041 0.000 0.939 110 D HN 0.464 nan 8.370 nan 0.000 0.449 111 G N 1.171 109.975 108.800 0.006 0.000 2.511 111 G HA2 -0.250 3.698 3.960 -0.019 0.000 0.216 111 G HA3 -0.250 3.698 3.960 -0.019 0.000 0.216 111 G C 1.757 176.642 174.900 -0.024 0.000 1.218 111 G CA 0.525 45.620 45.100 -0.009 0.000 0.788 111 G HN 0.289 nan 8.290 nan 0.000 0.560 112 I N -0.008 120.545 120.570 -0.028 0.000 2.623 112 I HA -0.106 4.052 4.170 -0.019 0.000 0.261 112 I C 2.131 178.223 176.117 -0.041 0.000 1.204 112 I CA 0.493 61.767 61.300 -0.043 0.000 1.444 112 I CB 0.176 38.149 38.000 -0.045 0.000 1.094 112 I HN 0.111 nan 8.210 nan 0.000 0.451 113 V N -0.286 119.616 119.914 -0.021 0.000 3.548 113 V HA 0.365 4.473 4.120 -0.019 0.000 0.279 113 V C 1.114 177.208 176.094 -0.001 0.000 1.446 113 V CA 0.213 62.510 62.300 -0.006 0.000 1.023 113 V CB 0.301 32.133 31.823 0.016 0.000 0.820 113 V HN 0.282 nan 8.190 nan 0.000 0.438 114 A N 0.752 123.568 122.820 -0.006 0.000 2.531 114 A HA 0.303 4.611 4.320 -0.019 0.000 0.236 114 A C 0.635 178.210 177.584 -0.015 0.000 1.062 114 A CA 0.533 52.566 52.037 -0.007 0.000 0.760 114 A CB -0.253 18.741 19.000 -0.011 0.000 0.995 114 A HN 0.653 nan 8.150 nan 0.000 0.501 115 E N 0.542 120.737 120.200 -0.008 0.000 2.271 115 E HA -0.171 4.167 4.350 -0.019 0.000 0.215 115 E C 0.653 177.252 176.600 -0.002 0.000 1.256 115 E CA 0.695 57.090 56.400 -0.007 0.000 0.678 115 E CB -1.149 28.541 29.700 -0.017 0.000 1.187 115 E HN 0.884 nan 8.360 nan 0.000 0.392 116 E N 0.722 120.926 120.200 0.006 0.000 2.068 116 E HA -0.284 4.054 4.350 -0.019 0.000 0.207 116 E C 1.591 178.201 176.600 0.017 0.000 1.032 116 E CA 1.646 58.053 56.400 0.013 0.000 0.839 116 E CB 0.101 29.812 29.700 0.017 0.000 0.758 116 E HN 0.406 nan 8.360 nan 0.000 0.457 117 Q N -0.336 119.474 119.800 0.017 0.000 2.291 117 Q HA -0.113 4.215 4.340 -0.019 0.000 0.205 117 Q C 2.022 178.041 176.000 0.031 0.000 0.970 117 Q CA 0.814 56.631 55.803 0.022 0.000 0.876 117 Q CB -0.046 28.703 28.738 0.018 0.000 0.935 117 Q HN 0.434 nan 8.270 nan 0.000 0.455 118 Q N -0.102 119.713 119.800 0.025 0.000 2.096 118 Q HA -0.033 4.295 4.340 -0.019 0.000 0.197 118 Q C 2.287 178.322 176.000 0.059 0.000 0.964 118 Q CA 0.988 56.812 55.803 0.035 0.000 0.838 118 Q CB 0.027 28.772 28.738 0.011 0.000 0.906 118 Q HN 0.225 nan 8.270 nan 0.000 0.444 119 V N 1.239 121.172 119.914 0.031 0.000 2.379 119 V HA -0.213 3.896 4.120 -0.019 0.000 0.245 119 V C 2.301 178.462 176.094 0.111 0.000 1.044 119 V CA 1.288 63.609 62.300 0.036 0.000 1.036 119 V CB -0.486 31.329 31.823 -0.012 0.000 0.664 119 V HN 0.218 nan 8.190 nan 0.000 0.453 120 I N 0.994 121.605 120.570 0.070 0.000 2.226 120 I HA -0.179 3.980 4.170 -0.019 0.000 0.245 120 I C 2.614 178.773 176.117 0.071 0.000 1.100 120 I CA 1.756 63.092 61.300 0.060 0.000 1.374 120 I CB -0.909 37.112 38.000 0.035 0.000 1.057 120 I HN 0.389 nan 8.210 nan 0.000 0.413 121 G N 0.641 109.488 108.800 0.078 0.000 2.491 121 G HA2 -0.348 3.601 3.960 -0.019 0.000 0.218 121 G HA3 -0.348 3.601 3.960 -0.019 0.000 0.218 121 G C 1.657 176.612 174.900 0.091 0.000 1.180 121 G CA 0.948 46.089 45.100 0.068 0.000 0.774 121 G HN 0.421 nan 8.290 nan 0.000 0.562 122 F N 1.147 121.086 119.950 -0.019 0.000 2.171 122 F HA 0.021 4.548 4.527 0.001 0.000 0.300 122 F C 2.413 178.192 175.800 -0.035 0.000 1.090 122 F CA 1.167 59.155 58.000 -0.020 0.000 1.293 122 F CB -0.064 38.929 39.000 -0.012 0.000 1.013 122 F HN 0.113 nan 8.300 nan 0.000 0.486 123 I N 0.309 120.964 120.570 0.141 0.000 2.226 123 I HA -0.300 3.859 4.170 -0.019 0.000 0.245 123 I C 2.389 178.436 176.117 -0.116 0.000 1.100 123 I CA 1.562 62.856 61.300 -0.010 0.000 1.374 123 I CB -0.552 37.486 38.000 0.063 0.000 1.057 123 I HN 0.246 nan 8.210 nan 0.000 0.413 124 Q N 0.176 119.936 119.800 -0.068 0.000 2.033 124 Q HA -0.095 4.233 4.340 -0.019 0.000 0.196 124 Q C 2.131 178.072 176.000 -0.098 0.000 0.970 124 Q CA 0.997 56.758 55.803 -0.070 0.000 0.828 124 Q CB 0.099 28.818 28.738 -0.032 0.000 0.895 124 Q HN 0.354 nan 8.270 nan 0.000 0.440 125 K N 0.132 120.472 120.400 -0.100 0.000 2.284 125 K HA 0.065 4.373 4.320 -0.019 0.000 0.198 125 K C 0.788 177.289 176.600 -0.165 0.000 1.048 125 K CA 0.671 56.897 56.287 -0.102 0.000 0.987 125 K CB 0.527 32.993 32.500 -0.057 0.000 0.800 125 K HN 0.016 nan 8.250 nan 0.000 0.486 126 K N 0.029 120.258 120.400 -0.284 0.000 2.761 126 K HA 0.111 4.420 4.320 -0.019 0.000 0.196 126 K C -0.233 175.976 176.600 -0.651 0.000 1.134 126 K CA -0.027 56.045 56.287 -0.359 0.000 1.082 126 K CB 0.751 33.103 32.500 -0.246 0.000 0.768 126 K HN -0.014 nan 8.250 nan 0.000 0.475 127 c N 1.799 119.973 118.600 -0.709 0.000 2.624 127 c HA 0.302 4.860 4.570 -0.019 0.000 0.263 127 c C 1.193 174.726 174.090 -0.930 0.000 1.587 127 c CA -0.363 55.502 56.329 -0.773 0.000 1.718 127 c CB -1.040 40.995 42.510 -0.791 0.000 3.050 127 c HN 0.539 nan 8.230 nan 0.000 0.517 128 K N 0.087 120.078 120.400 -0.682 0.000 2.309 128 K HA 0.242 4.551 4.320 -0.019 0.000 0.210 128 K C 0.290 176.526 176.600 -0.606 0.000 1.114 128 K CA 0.169 56.037 56.287 -0.699 0.000 0.912 128 K CB -0.811 31.499 32.500 -0.318 0.000 1.198 128 K HN 0.460 nan 8.250 nan 0.000 0.471 129 Y N 3.217 123.394 120.300 -0.205 0.000 2.855 129 Y HA -0.276 4.261 4.550 -0.022 0.000 0.220 129 Y C -0.562 175.374 175.900 0.059 0.000 1.476 129 Y CA -0.526 57.563 58.100 -0.019 0.000 1.075 129 Y CB -1.878 36.618 38.460 0.060 0.000 1.599 129 Y HN 0.120 nan 8.280 nan 0.000 0.312 130 N N 2.508 121.260 118.700 0.086 0.000 2.149 130 N HA 0.427 5.155 4.740 -0.019 0.000 0.215 130 N C 0.564 176.126 175.510 0.086 0.000 1.357 130 N CA 1.283 54.369 53.050 0.061 0.000 0.869 130 N CB 0.266 38.772 38.487 0.033 0.000 1.063 130 N HN 0.998 nan 8.380 nan 0.000 0.439 131 T N 0.000 114.588 114.554 0.057 0.000 3.816 131 T HA 0.000 4.338 4.350 -0.019 0.000 0.228 131 T CA 0.000 nan 62.100 nan 0.000 1.349 131 T CB 0.000 nan 68.868 nan 0.000 0.612 131 T HN 0.000 nan 8.240 nan 0.000 0.658