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 3mjh_1_C DATA FIRST_RESID 17 DATA SEQUENCE KICQFKLVLL GESAVGKSSL VLRFVKGQFH EFQESTIGAA FLTQTVCLDD DATA SEQUENCE TTVKFEIWDT AGLERYHSLA PMYYRGAQAA IVVYDITNEE SFARAKNWVK DATA SEQUENCE ELQRQASPNI VIALSGNKAD LANKRAVDFQ EAQSYADDNS LLFMETSAKT DATA SEQUENCE SMNVNEIFMA IAKKLPK 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 17 K HA 0.000 nan 4.320 nan 0.000 0.191 17 K C 0.000 176.581 176.600 -0.032 0.000 0.988 17 K CA 0.000 56.276 56.287 -0.018 0.000 0.838 17 K CB 0.000 32.495 32.500 -0.008 0.000 1.064 18 I N -1.811 118.728 120.570 -0.051 0.000 2.619 18 I HA 0.672 4.840 4.170 -0.003 0.000 0.292 18 I C -0.942 175.096 176.117 -0.132 0.000 1.100 18 I CA -0.617 60.635 61.300 -0.081 0.000 1.043 18 I CB 1.872 39.827 38.000 -0.075 0.000 1.239 18 I HN 0.503 nan 8.210 nan 0.000 0.420 19 C N 3.775 122.950 119.300 -0.208 0.000 2.626 19 C HA 0.659 5.117 4.460 -0.003 0.000 0.310 19 C C -0.342 174.324 174.990 -0.540 0.000 1.191 19 C CA -0.461 58.311 59.018 -0.410 0.000 1.517 19 C CB 1.592 29.020 27.740 -0.520 0.000 2.102 19 C HN 0.863 nan 8.230 nan 0.000 0.479 20 Q N 1.232 120.680 119.800 -0.587 0.000 2.333 20 Q HA 0.732 5.071 4.340 -0.003 0.000 0.267 20 Q C -1.821 173.851 176.000 -0.547 0.000 1.012 20 Q CA -0.243 55.303 55.803 -0.429 0.000 0.824 20 Q CB 0.964 29.603 28.738 -0.165 0.000 1.290 20 Q HN 0.648 nan 8.270 nan 0.000 0.449 21 F N 1.574 121.567 119.950 0.072 0.000 2.532 21 F HA 0.426 4.950 4.527 -0.004 0.000 0.321 21 F C -0.064 175.935 175.800 0.332 0.000 1.089 21 F CA -0.929 57.190 58.000 0.199 0.000 0.926 21 F CB 1.658 40.804 39.000 0.244 0.000 1.168 21 F HN 0.341 nan 8.300 nan 0.000 0.459 22 K N 3.348 124.059 120.400 0.520 0.000 2.258 22 K HA 0.605 4.924 4.320 -0.003 0.000 0.284 22 K C -1.515 175.363 176.600 0.462 0.000 1.051 22 K CA -0.340 56.242 56.287 0.493 0.000 0.923 22 K CB 0.762 33.519 32.500 0.429 0.000 1.046 22 K HN 0.781 nan 8.250 nan 0.000 0.474 23 L N 4.942 126.430 121.223 0.441 0.000 2.386 23 L HA 0.547 4.885 4.340 -0.003 0.000 0.271 23 L C -1.501 175.538 176.870 0.281 0.000 0.993 23 L CA -0.858 54.145 54.840 0.271 0.000 0.819 23 L CB 1.990 44.104 42.059 0.093 0.000 1.294 23 L HN 0.489 nan 8.230 nan 0.000 0.414 24 V N 5.434 125.465 119.914 0.195 0.000 2.735 24 V HA 0.584 4.702 4.120 -0.003 0.000 0.310 24 V C -1.036 175.090 176.094 0.054 0.000 1.061 24 V CA -0.520 61.900 62.300 0.201 0.000 0.913 24 V CB 2.140 34.114 31.823 0.251 0.000 1.005 24 V HN 0.655 nan 8.190 nan 0.000 0.428 25 L N 6.993 128.231 121.223 0.025 0.000 2.322 25 L HA 0.673 5.011 4.340 -0.003 0.000 0.281 25 L C -0.564 176.213 176.870 -0.155 0.000 1.014 25 L CA 0.012 54.813 54.840 -0.065 0.000 0.815 25 L CB 1.623 43.659 42.059 -0.037 0.000 1.247 25 L HN 0.469 nan 8.230 nan 0.000 0.421 26 L N 2.382 123.437 121.223 -0.279 0.000 2.388 26 L HA 1.033 5.371 4.340 -0.003 0.000 0.264 26 L C 0.097 176.632 176.870 -0.560 0.000 0.998 26 L CA -0.575 53.888 54.840 -0.628 0.000 0.817 26 L CB 2.274 43.739 42.059 -0.990 0.000 1.338 26 L HN 0.728 nan 8.230 nan 0.000 0.414 27 G N 0.655 109.109 108.800 -0.578 0.000 2.347 27 G HA2 0.099 4.057 3.960 -0.003 0.000 0.303 27 G HA3 0.099 4.057 3.960 -0.003 0.000 0.303 27 G C -1.655 173.395 174.900 0.251 0.000 1.481 27 G CA -0.869 44.206 45.100 -0.042 0.000 0.914 27 G HN 0.627 nan 8.290 nan 0.000 0.638 28 E N 0.189 120.606 120.200 0.363 0.000 2.508 28 E HA 0.303 4.651 4.350 -0.003 0.000 0.266 28 E C 0.753 177.476 176.600 0.205 0.000 1.010 28 E CA 0.290 56.867 56.400 0.295 0.000 0.955 28 E CB 0.284 30.126 29.700 0.236 0.000 0.946 28 E HN 0.462 nan 8.360 nan 0.000 0.454 29 S N 2.220 118.034 115.700 0.190 0.000 2.558 29 S HA 0.210 4.678 4.470 -0.003 0.000 0.288 29 S C 0.620 175.296 174.600 0.126 0.000 1.318 29 S CA 0.337 58.627 58.200 0.150 0.000 1.056 29 S CB 0.939 64.228 63.200 0.148 0.000 0.853 29 S HN 0.875 nan 8.310 nan 0.000 0.505 30 A N 0.798 123.682 122.820 0.107 0.000 3.172 30 A HA -0.203 4.115 4.320 -0.003 0.000 0.263 30 A C 1.438 179.081 177.584 0.099 0.000 1.215 30 A CA 1.023 53.118 52.037 0.098 0.000 1.065 30 A CB -2.668 16.391 19.000 0.098 0.000 1.148 30 A HN 1.714 nan 8.150 nan 0.000 0.904 31 V N -3.502 116.474 119.914 0.103 0.000 2.759 31 V HA 0.410 4.528 4.120 -0.003 0.000 0.256 31 V C 2.022 178.158 176.094 0.070 0.000 1.080 31 V CA 1.831 64.188 62.300 0.095 0.000 1.101 31 V CB -0.536 31.357 31.823 0.115 0.000 0.698 31 V HN 2.536 nan 8.190 nan 0.000 0.477 32 G N -0.290 108.553 108.800 0.073 0.000 2.148 32 G HA2 -0.185 3.773 3.960 -0.003 0.000 0.157 32 G HA3 -0.185 3.773 3.960 -0.003 0.000 0.157 32 G C 0.541 175.477 174.900 0.060 0.000 1.012 32 G CA 0.234 45.380 45.100 0.078 0.000 0.677 32 G HN 0.450 nan 8.290 nan 0.000 0.506 33 K N 0.515 120.941 120.400 0.043 0.000 2.020 33 K HA -0.086 4.232 4.320 -0.003 0.000 0.212 33 K C 2.528 179.148 176.600 0.034 0.000 1.050 33 K CA 1.875 58.178 56.287 0.027 0.000 0.929 33 K CB -0.229 32.274 32.500 0.005 0.000 0.714 33 K HN 0.315 nan 8.250 nan 0.000 0.443 34 S N 0.546 116.261 115.700 0.026 0.000 2.428 34 S HA -0.043 4.425 4.470 -0.003 0.000 0.230 34 S C 2.033 176.640 174.600 0.012 0.000 1.014 34 S CA 0.910 59.117 58.200 0.011 0.000 0.957 34 S CB 0.015 63.218 63.200 0.004 0.000 0.784 34 S HN 0.208 nan 8.310 nan 0.000 0.499 35 S N 2.077 117.797 115.700 0.034 0.000 2.368 35 S HA 0.053 4.521 4.470 -0.003 0.000 0.224 35 S C 1.805 176.471 174.600 0.109 0.000 1.029 35 S CA 0.821 59.060 58.200 0.066 0.000 0.988 35 S CB -0.436 62.864 63.200 0.167 0.000 0.838 35 S HN 0.360 nan 8.310 nan 0.000 0.462 36 L N 1.148 122.437 121.223 0.110 0.000 2.042 36 L HA -0.135 4.204 4.340 -0.003 0.000 0.210 36 L C 2.351 179.324 176.870 0.172 0.000 1.076 36 L CA 1.030 55.954 54.840 0.140 0.000 0.749 36 L CB -0.706 41.426 42.059 0.122 0.000 0.893 36 L HN 0.212 nan 8.230 nan 0.000 0.432 37 V N -0.471 119.517 119.914 0.123 0.000 2.307 37 V HA -0.278 3.841 4.120 -0.003 0.000 0.245 37 V C 2.343 178.436 176.094 -0.002 0.000 1.045 37 V CA 1.495 63.841 62.300 0.077 0.000 1.024 37 V CB -0.431 31.411 31.823 0.032 0.000 0.651 37 V HN 0.300 nan 8.190 nan 0.000 0.449 38 L N 0.476 121.682 121.223 -0.028 0.000 2.043 38 L HA -0.200 4.138 4.340 -0.003 0.000 0.212 38 L C 2.567 179.397 176.870 -0.066 0.000 1.075 38 L CA 2.191 56.978 54.840 -0.088 0.000 0.752 38 L CB -0.647 41.315 42.059 -0.162 0.000 0.891 38 L HN 0.257 nan 8.230 nan 0.000 0.432 39 R N -1.013 119.495 120.500 0.012 0.000 2.073 39 R HA -0.223 4.116 4.340 -0.003 0.000 0.234 39 R C 2.165 178.488 176.300 0.039 0.000 1.134 39 R CA 2.082 58.207 56.100 0.041 0.000 0.952 39 R CB -1.133 29.222 30.300 0.092 0.000 0.850 39 R HN 0.432 nan 8.270 nan 0.000 0.433 40 F N -0.209 119.657 119.950 -0.139 0.000 2.163 40 F HA -0.023 4.502 4.527 -0.003 0.000 0.297 40 F C 1.747 177.391 175.800 -0.259 0.000 1.094 40 F CA 1.277 59.119 58.000 -0.263 0.000 1.290 40 F CB -0.260 38.362 39.000 -0.630 0.000 1.017 40 F HN -0.102 nan 8.300 nan 0.000 0.483 41 V N -0.100 119.598 119.914 -0.359 0.000 2.535 41 V HA -0.113 4.005 4.120 -0.003 0.000 0.246 41 V C 1.887 177.810 176.094 -0.284 0.000 1.045 41 V CA 1.744 63.790 62.300 -0.423 0.000 1.058 41 V CB -0.387 31.254 31.823 -0.304 0.000 0.689 41 V HN 0.203 nan 8.190 nan 0.000 0.461 42 K N -0.709 119.576 120.400 -0.191 0.000 2.402 42 K HA 0.313 4.631 4.320 -0.003 0.000 0.203 42 K C 1.219 177.757 176.600 -0.104 0.000 1.077 42 K CA 0.615 56.819 56.287 -0.138 0.000 1.051 42 K CB 1.222 33.652 32.500 -0.115 0.000 0.907 42 K HN 0.448 nan 8.250 nan 0.000 0.554 43 G N 2.678 111.421 108.800 -0.095 0.000 2.249 43 G HA2 -0.296 3.663 3.960 -0.003 0.000 0.273 43 G HA3 -0.296 3.663 3.960 -0.003 0.000 0.273 43 G C -0.260 174.619 174.900 -0.035 0.000 1.036 43 G CA 0.581 45.649 45.100 -0.054 0.000 0.824 43 G HN 0.342 nan 8.290 nan 0.000 0.504 44 Q N -1.829 117.939 119.800 -0.052 0.000 2.484 44 Q HA 0.810 5.148 4.340 -0.003 0.000 0.285 44 Q C -1.246 174.728 176.000 -0.042 0.000 1.097 44 Q CA -1.049 54.716 55.803 -0.063 0.000 0.802 44 Q CB 2.236 30.891 28.738 -0.139 0.000 1.444 44 Q HN 0.443 nan 8.270 nan 0.000 0.429 45 F N 0.609 120.433 119.950 -0.210 0.000 2.573 45 F HA 0.398 4.923 4.527 -0.003 0.000 0.316 45 F C -1.556 174.170 175.800 -0.123 0.000 1.148 45 F CA -0.311 57.575 58.000 -0.190 0.000 0.940 45 F CB 1.364 40.308 39.000 -0.093 0.000 1.214 45 F HN 0.572 nan 8.300 nan 0.000 0.448 46 H N 5.308 123.920 119.070 -0.763 0.000 2.504 46 H HA 0.223 4.777 4.556 -0.003 0.000 0.322 46 H C 0.692 175.459 175.328 -0.936 0.000 1.055 46 H CA -0.301 55.383 56.048 -0.607 0.000 1.231 46 H CB 1.630 31.199 29.762 -0.322 0.000 1.417 46 H HN 0.754 nan 8.280 nan 0.000 0.472 47 E N 2.878 122.755 120.200 -0.538 0.000 2.118 47 E HA -0.138 4.211 4.350 -0.003 0.000 0.195 47 E C -0.508 175.689 176.600 -0.672 0.000 0.992 47 E CA 1.086 57.116 56.400 -0.617 0.000 0.804 47 E CB 0.127 29.415 29.700 -0.686 0.000 0.741 47 E HN 0.261 nan 8.360 nan 0.000 0.458 48 F N 1.043 120.932 119.950 -0.102 0.000 2.449 48 F HA 0.464 4.989 4.527 -0.003 0.000 0.342 48 F C -0.211 175.542 175.800 -0.078 0.000 1.127 48 F CA -1.082 56.872 58.000 -0.076 0.000 0.975 48 F CB 1.945 40.909 39.000 -0.060 0.000 1.146 48 F HN -0.125 nan 8.300 nan 0.000 0.444 49 Q N 2.048 121.924 119.800 0.126 0.000 2.285 49 Q HA 0.279 4.617 4.340 -0.003 0.000 0.269 49 Q C -0.858 175.182 176.000 0.067 0.000 1.030 49 Q CA -0.616 55.229 55.803 0.069 0.000 0.788 49 Q CB 1.826 30.577 28.738 0.021 0.000 1.266 49 Q HN 0.662 nan 8.270 nan 0.000 0.438 50 E N 1.556 121.785 120.200 0.050 0.000 2.414 50 E HA 0.165 4.513 4.350 -0.003 0.000 0.263 50 E C -0.711 175.914 176.600 0.043 0.000 1.000 50 E CA 0.018 56.443 56.400 0.042 0.000 0.914 50 E CB 0.629 30.346 29.700 0.029 0.000 0.948 50 E HN 0.671 nan 8.360 nan 0.000 0.444 51 S N 2.816 118.547 115.700 0.052 0.000 2.563 51 S HA -0.026 4.442 4.470 -0.003 0.000 0.294 51 S C -0.200 174.421 174.600 0.034 0.000 1.279 51 S CA -0.138 58.096 58.200 0.058 0.000 1.069 51 S CB 0.685 63.936 63.200 0.085 0.000 0.828 51 S HN 0.485 nan 8.310 nan 0.000 0.497 52 T N 3.662 118.221 114.554 0.008 0.000 2.901 52 T HA 0.283 4.631 4.350 -0.003 0.000 0.301 52 T C 0.291 174.915 174.700 -0.126 0.000 1.012 52 T CA -0.012 62.060 62.100 -0.046 0.000 1.135 52 T CB 0.043 68.873 68.868 -0.062 0.000 0.936 52 T HN 0.406 nan 8.240 nan 0.000 0.539 53 I N 3.214 123.691 120.570 -0.155 0.000 2.371 53 I HA 0.467 4.636 4.170 -0.003 0.000 0.282 53 I C 1.129 177.019 176.117 -0.379 0.000 1.031 53 I CA 0.118 61.250 61.300 -0.280 0.000 1.180 53 I CB 0.507 38.500 38.000 -0.011 0.000 1.336 53 I HN 0.955 nan 8.210 nan 0.000 0.467 54 G N 5.261 113.571 108.800 -0.817 0.000 3.127 54 G HA2 -0.094 3.864 3.960 -0.003 0.000 0.280 54 G HA3 -0.094 3.864 3.960 -0.003 0.000 0.280 54 G C -0.136 174.590 174.900 -0.289 0.000 1.491 54 G CA 0.049 44.910 45.100 -0.397 0.000 1.029 54 G HN 1.187 nan 8.290 nan 0.000 0.582 55 A N -0.805 121.911 122.820 -0.174 0.000 2.540 55 A HA 0.960 5.278 4.320 -0.003 0.000 0.297 55 A C -0.215 177.378 177.584 0.014 0.000 1.056 55 A CA 0.705 52.622 52.037 -0.201 0.000 0.700 55 A CB 1.087 19.664 19.000 -0.705 0.000 1.280 55 A HN 2.463 nan 8.150 nan 0.000 0.398 56 A N 1.150 123.974 122.820 0.006 0.000 2.301 56 A HA 0.724 5.042 4.320 -0.003 0.000 0.312 56 A C -0.828 176.741 177.584 -0.025 0.000 1.182 56 A CA -0.314 51.735 52.037 0.020 0.000 0.826 56 A CB 0.253 19.237 19.000 -0.028 0.000 1.134 56 A HN 1.589 nan 8.150 nan 0.000 0.501 57 F N 3.281 123.066 119.950 -0.275 0.000 2.411 57 F HA 0.718 5.243 4.527 -0.003 0.000 0.352 57 F C -0.867 174.712 175.800 -0.369 0.000 1.123 57 F CA -0.775 56.856 58.000 -0.615 0.000 1.044 57 F CB 0.697 39.193 39.000 -0.839 0.000 1.135 57 F HN 0.453 nan 8.300 nan 0.000 0.461 58 L N 4.129 124.698 121.223 -1.091 0.000 2.359 58 L HA 0.671 5.009 4.340 -0.003 0.000 0.256 58 L C -0.789 175.531 176.870 -0.918 0.000 1.026 58 L CA -0.969 53.381 54.840 -0.816 0.000 0.828 58 L CB 2.952 44.764 42.059 -0.412 0.000 1.406 58 L HN 0.671 nan 8.230 nan 0.000 0.413 59 T N -1.055 113.145 114.554 -0.591 0.000 2.912 59 T HA 0.745 5.093 4.350 -0.003 0.000 0.299 59 T C -0.905 173.632 174.700 -0.272 0.000 1.052 59 T CA -0.734 61.138 62.100 -0.379 0.000 0.996 59 T CB 2.579 71.270 68.868 -0.296 0.000 1.070 59 T HN 0.508 nan 8.240 nan 0.000 0.465 60 Q N 1.015 120.701 119.800 -0.190 0.000 2.511 60 Q HA 0.703 5.041 4.340 -0.003 0.000 0.289 60 Q C -1.217 174.712 176.000 -0.119 0.000 1.021 60 Q CA -0.534 55.086 55.803 -0.305 0.000 0.785 60 Q CB 2.260 30.513 28.738 -0.809 0.000 1.472 60 Q HN 1.071 nan 8.270 nan 0.000 0.411 61 T N -1.296 113.162 114.554 -0.160 0.000 2.908 61 T HA 0.835 5.183 4.350 -0.003 0.000 0.290 61 T C -0.884 173.833 174.700 0.029 0.000 1.034 61 T CA -0.697 61.370 62.100 -0.054 0.000 1.010 61 T CB 1.327 70.148 68.868 -0.079 0.000 1.068 61 T HN 0.358 nan 8.240 nan 0.000 0.481 62 V N 1.354 121.319 119.914 0.085 0.000 2.448 62 V HA 0.378 4.496 4.120 -0.003 0.000 0.295 62 V C -0.086 176.043 176.094 0.058 0.000 1.025 62 V CA -0.916 61.473 62.300 0.148 0.000 0.859 62 V CB 1.376 33.353 31.823 0.256 0.000 0.988 62 V HN 1.179 nan 8.190 nan 0.000 0.431 63 C N 6.869 126.199 119.300 0.050 0.000 2.281 63 C HA 0.574 5.032 4.460 -0.003 0.000 0.336 63 C C 0.564 175.578 174.990 0.039 0.000 1.217 63 C CA -0.612 58.422 59.018 0.026 0.000 1.730 63 C CB -0.950 26.798 27.740 0.012 0.000 2.338 63 C HN 0.723 nan 8.230 nan 0.000 0.521 64 L N 2.326 123.570 121.223 0.034 0.000 2.635 64 L HA 0.395 4.733 4.340 -0.003 0.000 0.250 64 L C 1.285 178.170 176.870 0.025 0.000 1.117 64 L CA -0.615 54.248 54.840 0.038 0.000 0.834 64 L CB 0.384 42.470 42.059 0.045 0.000 1.544 64 L HN 0.459 nan 8.230 nan 0.000 0.511 65 D N -0.113 120.302 120.400 0.024 0.000 2.084 65 D HA -0.144 4.495 4.640 -0.003 0.000 0.194 65 D C 0.835 177.143 176.300 0.013 0.000 0.990 65 D CA 1.645 55.656 54.000 0.017 0.000 0.826 65 D CB 0.040 40.851 40.800 0.017 0.000 0.971 65 D HN 0.439 nan 8.370 nan 0.000 0.453 66 D N -1.340 119.069 120.400 0.015 0.000 2.500 66 D HA 0.144 4.782 4.640 -0.003 0.000 0.217 66 D C -0.387 175.918 176.300 0.008 0.000 1.159 66 D CA 0.208 54.214 54.000 0.010 0.000 0.828 66 D CB 1.158 41.965 40.800 0.012 0.000 1.039 66 D HN 0.001 nan 8.370 nan 0.000 0.512 67 T N -0.286 114.275 114.554 0.012 0.000 2.909 67 T HA 0.455 4.803 4.350 -0.003 0.000 0.299 67 T C -0.378 174.321 174.700 -0.001 0.000 1.073 67 T CA -0.475 61.628 62.100 0.006 0.000 0.999 67 T CB 2.551 71.431 68.868 0.020 0.000 1.098 67 T HN -0.318 nan 8.240 nan 0.000 0.477 68 T N 2.230 116.770 114.554 -0.022 0.000 2.758 68 T HA 0.516 4.864 4.350 -0.003 0.000 0.285 68 T C -0.210 174.447 174.700 -0.072 0.000 0.981 68 T CA -0.462 61.617 62.100 -0.036 0.000 0.965 68 T CB 0.862 69.705 68.868 -0.041 0.000 0.927 68 T HN 0.337 nan 8.240 nan 0.000 0.448 69 V N 4.516 124.381 119.914 -0.082 0.000 2.370 69 V HA 0.414 4.532 4.120 -0.003 0.000 0.279 69 V C 0.286 176.226 176.094 -0.258 0.000 1.029 69 V CA -0.724 61.471 62.300 -0.175 0.000 0.870 69 V CB 1.382 33.120 31.823 -0.142 0.000 0.984 69 V HN 0.688 nan 8.190 nan 0.000 0.451 70 K N 4.256 124.492 120.400 -0.274 0.000 2.213 70 K HA 0.536 4.854 4.320 -0.003 0.000 0.270 70 K C -1.435 175.062 176.600 -0.171 0.000 1.002 70 K CA -0.525 55.650 56.287 -0.186 0.000 0.868 70 K CB 0.821 33.257 32.500 -0.107 0.000 1.093 70 K HN 0.423 nan 8.250 nan 0.000 0.454 71 F N 2.825 122.854 119.950 0.133 0.000 2.410 71 F HA 0.222 4.747 4.527 -0.003 0.000 0.349 71 F C 0.408 176.248 175.800 0.067 0.000 1.117 71 F CA -0.663 57.447 58.000 0.183 0.000 1.104 71 F CB 1.365 40.528 39.000 0.272 0.000 1.122 71 F HN 0.356 nan 8.300 nan 0.000 0.483 72 E N 5.420 125.824 120.200 0.340 0.000 2.046 72 E HA 0.287 4.636 4.350 -0.003 0.000 0.279 72 E C -0.318 176.357 176.600 0.125 0.000 0.989 72 E CA -0.084 56.438 56.400 0.203 0.000 0.798 72 E CB 1.360 31.322 29.700 0.437 0.000 1.086 72 E HN 0.507 nan 8.360 nan 0.000 0.399 73 I N 2.518 122.953 120.570 -0.225 0.000 2.315 73 I HA 0.241 4.409 4.170 -0.003 0.000 0.291 73 I C -0.423 175.487 176.117 -0.345 0.000 1.006 73 I CA -0.701 60.511 61.300 -0.146 0.000 1.265 73 I CB 0.704 38.633 38.000 -0.119 0.000 1.387 73 I HN 0.302 nan 8.210 nan 0.000 0.475 74 W N 5.341 126.721 121.300 0.134 0.000 2.278 74 W HA 0.269 4.930 4.660 0.002 0.000 0.317 74 W C -0.176 176.313 176.519 -0.050 0.000 1.030 74 W CA -0.532 56.856 57.345 0.072 0.000 1.334 74 W CB 0.948 30.489 29.460 0.135 0.000 1.215 74 W HN 0.353 nan 8.180 nan 0.000 0.405 75 D N 3.297 123.737 120.400 0.066 0.000 2.467 75 D HA 0.143 4.781 4.640 -0.003 0.000 0.220 75 D C 0.355 176.614 176.300 -0.067 0.000 1.103 75 D CA -0.175 53.822 54.000 -0.006 0.000 0.886 75 D CB 0.653 41.438 40.800 -0.026 0.000 1.025 75 D HN 0.229 nan 8.370 nan 0.000 0.514 76 T N 0.534 115.027 114.554 -0.102 0.000 2.882 76 T HA 0.609 4.957 4.350 -0.003 0.000 0.287 76 T C 0.540 175.174 174.700 -0.110 0.000 1.014 76 T CA -0.927 61.072 62.100 -0.168 0.000 1.049 76 T CB 1.385 70.177 68.868 -0.127 0.000 1.001 76 T HN 0.379 nan 8.240 nan 0.000 0.525 77 A N 1.149 123.882 122.820 -0.146 0.000 2.409 77 A HA 0.570 4.888 4.320 -0.003 0.000 0.262 77 A C 1.495 179.142 177.584 0.104 0.000 1.113 77 A CA -0.238 51.738 52.037 -0.102 0.000 0.790 77 A CB -0.170 18.562 19.000 -0.447 0.000 1.046 77 A HN 1.164 nan 8.150 nan 0.000 0.496 78 G N 1.904 110.800 108.800 0.160 0.000 2.623 78 G HA2 0.171 4.129 3.960 -0.003 0.000 0.214 78 G HA3 0.171 4.129 3.960 -0.003 0.000 0.214 78 G C 0.674 175.781 174.900 0.346 0.000 1.138 78 G CA -0.234 45.027 45.100 0.268 0.000 0.794 78 G HN 0.638 nan 8.290 nan 0.000 0.535 79 L N 0.846 122.278 121.223 0.347 0.000 2.593 79 L HA -0.023 4.315 4.340 -0.003 0.000 0.287 79 L C 1.977 179.034 176.870 0.312 0.000 1.243 79 L CA -0.184 54.850 54.840 0.324 0.000 0.890 79 L CB 0.888 43.173 42.059 0.377 0.000 1.134 79 L HN 0.223 nan 8.230 nan 0.000 0.502 80 E N 2.809 123.120 120.200 0.185 0.000 2.160 80 E HA -0.243 4.105 4.350 -0.003 0.000 0.195 80 E C 1.996 178.670 176.600 0.124 0.000 0.991 80 E CA 1.799 58.285 56.400 0.143 0.000 0.810 80 E CB 0.024 29.742 29.700 0.030 0.000 0.742 80 E HN 0.619 nan 8.360 nan 0.000 0.466 81 R N -0.754 119.746 120.500 0.001 0.000 2.249 81 R HA -0.178 4.160 4.340 -0.003 0.000 0.230 81 R C 0.840 177.055 176.300 -0.142 0.000 1.121 81 R CA 1.510 57.529 56.100 -0.135 0.000 0.997 81 R CB -0.534 29.587 30.300 -0.298 0.000 0.867 81 R HN 0.264 nan 8.270 nan 0.000 0.465 82 Y N -0.173 120.229 120.300 0.170 0.000 2.485 82 Y HA 0.107 4.654 4.550 -0.004 0.000 0.260 82 Y C 2.113 178.155 175.900 0.237 0.000 1.173 82 Y CA -0.297 57.911 58.100 0.179 0.000 1.252 82 Y CB -0.345 38.218 38.460 0.172 0.000 1.123 82 Y HN 0.227 nan 8.280 nan 0.000 0.524 83 H N 0.285 119.525 119.070 0.283 0.000 2.352 83 H HA -0.170 4.383 4.556 -0.004 0.000 0.299 83 H C 2.049 177.526 175.328 0.248 0.000 1.097 83 H CA 1.854 58.078 56.048 0.295 0.000 1.311 83 H CB 0.192 30.043 29.762 0.148 0.000 1.377 83 H HN 0.408 nan 8.280 nan 0.000 0.504 84 S N 0.395 116.127 115.700 0.053 0.000 2.469 84 S HA -0.067 4.401 4.470 -0.003 0.000 0.238 84 S C 2.234 176.817 174.600 -0.029 0.000 0.998 84 S CA 0.777 58.952 58.200 -0.041 0.000 0.957 84 S CB -0.516 62.698 63.200 0.025 0.000 0.764 84 S HN 0.406 nan 8.310 nan 0.000 0.514 85 L N 0.661 121.927 121.223 0.071 0.000 2.313 85 L HA 0.173 4.511 4.340 -0.003 0.000 0.214 85 L C 2.968 179.859 176.870 0.035 0.000 1.119 85 L CA 0.664 55.545 54.840 0.067 0.000 0.809 85 L CB -0.655 41.539 42.059 0.224 0.000 0.933 85 L HN 0.430 nan 8.230 nan 0.000 0.449 86 A N 0.984 123.860 122.820 0.093 0.000 1.902 86 A HA -0.096 4.222 4.320 -0.003 0.000 0.217 86 A C -0.136 177.268 177.584 -0.300 0.000 1.181 86 A CA 1.365 53.487 52.037 0.141 0.000 0.623 86 A CB -1.606 17.630 19.000 0.395 0.000 0.818 86 A HN 0.250 nan 8.150 nan 0.000 0.443 87 P HA -0.166 nan 4.420 nan 0.000 0.219 87 P C 1.567 178.424 177.300 -0.738 0.000 1.146 87 P CA 1.275 63.654 63.100 -1.203 0.000 0.808 87 P CB -0.202 31.149 31.700 -0.583 0.000 0.779 88 M N -2.782 116.489 119.600 -0.548 0.000 2.159 88 M HA -0.185 4.294 4.480 -0.003 0.000 0.263 88 M C 1.732 177.605 176.300 -0.710 0.000 1.063 88 M CA 1.921 56.852 55.300 -0.616 0.000 1.110 88 M CB -0.771 31.381 32.600 -0.746 0.000 1.374 88 M HN -0.003 nan 8.290 nan 0.000 0.411 89 Y N -1.386 118.712 120.300 -0.336 0.000 2.365 89 Y HA -0.150 4.399 4.550 -0.000 0.000 0.293 89 Y C 2.205 178.051 175.900 -0.090 0.000 1.119 89 Y CA 0.797 58.722 58.100 -0.293 0.000 1.203 89 Y CB -0.775 37.579 38.460 -0.177 0.000 1.026 89 Y HN 0.357 nan 8.280 nan 0.000 0.549 90 Y N -0.264 120.081 120.300 0.074 0.000 2.490 90 Y HA 0.254 4.802 4.550 -0.003 0.000 0.285 90 Y C 1.109 177.038 175.900 0.047 0.000 1.117 90 Y CA -0.897 57.248 58.100 0.076 0.000 1.262 90 Y CB -0.502 38.008 38.460 0.082 0.000 1.043 90 Y HN -0.210 nan 8.280 nan 0.000 0.553 91 R N 1.594 122.120 120.500 0.044 0.000 2.401 91 R HA 0.317 4.655 4.340 -0.003 0.000 0.299 91 R C 0.937 177.268 176.300 0.051 0.000 1.064 91 R CA 1.108 57.248 56.100 0.067 0.000 1.000 91 R CB -0.143 30.118 30.300 -0.065 0.000 0.973 91 R HN 0.817 nan 8.270 nan 0.000 0.438 92 G N 2.384 111.242 108.800 0.097 0.000 2.217 92 G HA2 -0.310 3.648 3.960 -0.003 0.000 0.246 92 G HA3 -0.310 3.648 3.960 -0.003 0.000 0.246 92 G C 0.050 175.044 174.900 0.156 0.000 0.990 92 G CA 0.084 45.245 45.100 0.101 0.000 0.627 92 G HN 0.923 nan 8.290 nan 0.000 0.522 93 A N 0.102 123.032 122.820 0.183 0.000 2.451 93 A HA 0.628 4.946 4.320 -0.003 0.000 0.266 93 A C 1.197 178.891 177.584 0.184 0.000 1.119 93 A CA 0.997 53.168 52.037 0.223 0.000 0.786 93 A CB 0.381 19.526 19.000 0.241 0.000 1.061 93 A HN 0.387 nan 8.150 nan 0.000 0.503 94 Q N 1.093 121.018 119.800 0.209 0.000 2.369 94 Q HA 0.241 4.579 4.340 -0.003 0.000 0.206 94 Q C 0.517 176.551 176.000 0.056 0.000 0.963 94 Q CA 1.504 57.388 55.803 0.133 0.000 0.894 94 Q CB 0.060 28.891 28.738 0.156 0.000 0.965 94 Q HN 0.879 nan 8.270 nan 0.000 0.475 95 A N -0.622 122.251 122.820 0.088 0.000 2.486 95 A HA 0.849 5.167 4.320 -0.003 0.000 0.300 95 A C -1.464 176.132 177.584 0.019 0.000 1.048 95 A CA -0.368 51.679 52.037 0.016 0.000 0.696 95 A CB 1.524 20.512 19.000 -0.021 0.000 1.278 95 A HN 0.077 nan 8.150 nan 0.000 0.405 96 A N 1.656 124.458 122.820 -0.030 0.000 2.371 96 A HA 0.788 5.106 4.320 -0.003 0.000 0.311 96 A C -0.891 176.632 177.584 -0.101 0.000 1.068 96 A CA -0.406 51.609 52.037 -0.037 0.000 0.744 96 A CB 0.757 19.742 19.000 -0.025 0.000 1.239 96 A HN 0.775 nan 8.150 nan 0.000 0.435 97 I N 2.822 123.314 120.570 -0.130 0.000 2.354 97 I HA 0.303 4.471 4.170 -0.003 0.000 0.286 97 I C -0.682 175.373 176.117 -0.103 0.000 1.007 97 I CA -0.805 60.400 61.300 -0.158 0.000 1.167 97 I CB 1.641 39.476 38.000 -0.275 0.000 1.320 97 I HN 0.282 nan 8.210 nan 0.000 0.458 98 V N 7.426 127.319 119.914 -0.034 0.000 2.432 98 V HA 0.321 4.440 4.120 -0.003 0.000 0.275 98 V C 0.208 176.362 176.094 0.100 0.000 1.043 98 V CA -0.522 61.788 62.300 0.016 0.000 0.925 98 V CB 1.688 33.578 31.823 0.111 0.000 0.985 98 V HN 0.404 nan 8.190 nan 0.000 0.466 99 V N 6.153 126.117 119.914 0.084 0.000 2.513 99 V HA 0.597 4.715 4.120 -0.003 0.000 0.299 99 V C -0.567 175.677 176.094 0.250 0.000 1.035 99 V CA -0.674 61.690 62.300 0.107 0.000 0.889 99 V CB 1.419 33.252 31.823 0.016 0.000 0.988 99 V HN 0.873 nan 8.190 nan 0.000 0.440 100 Y N 0.784 121.175 120.300 0.151 0.000 2.662 100 Y HA 0.826 5.374 4.550 -0.003 0.000 0.335 100 Y C -0.792 175.184 175.900 0.127 0.000 1.066 100 Y CA -1.753 56.449 58.100 0.170 0.000 1.116 100 Y CB 1.278 39.895 38.460 0.261 0.000 1.308 100 Y HN 0.509 nan 8.280 nan 0.000 0.502 101 D N 1.316 121.827 120.400 0.185 0.000 2.256 101 D HA 0.193 4.831 4.640 -0.003 0.000 0.240 101 D C 0.779 177.170 176.300 0.151 0.000 1.062 101 D CA -0.580 53.463 54.000 0.071 0.000 0.832 101 D CB 1.384 42.257 40.800 0.121 0.000 1.135 101 D HN 0.794 nan 8.370 nan 0.000 0.484 102 I N 1.445 122.023 120.570 0.013 0.000 2.756 102 I HA -0.066 4.102 4.170 -0.003 0.000 0.262 102 I C 1.398 177.580 176.117 0.108 0.000 1.225 102 I CA 1.171 62.536 61.300 0.108 0.000 1.472 102 I CB -0.277 37.749 38.000 0.043 0.000 1.094 102 I HN 0.317 nan 8.210 nan 0.000 0.454 103 T N -1.950 112.656 114.554 0.086 0.000 3.107 103 T HA 0.133 4.481 4.350 -0.003 0.000 0.249 103 T C 0.568 175.321 174.700 0.089 0.000 1.096 103 T CA -0.271 61.873 62.100 0.074 0.000 1.012 103 T CB -0.499 68.402 68.868 0.056 0.000 0.977 103 T HN 0.402 nan 8.240 nan 0.000 0.527 104 N N 1.174 119.950 118.700 0.126 0.000 2.576 104 N HA 0.177 4.915 4.740 -0.003 0.000 0.269 104 N C 0.449 176.054 175.510 0.158 0.000 1.058 104 N CA -0.435 52.692 53.050 0.127 0.000 0.860 104 N CB 1.833 40.399 38.487 0.131 0.000 1.249 104 N HN 0.085 nan 8.380 nan 0.000 0.525 105 E N 2.109 122.379 120.200 0.118 0.000 2.150 105 E HA -0.156 4.192 4.350 -0.003 0.000 0.193 105 E C 0.779 177.454 176.600 0.125 0.000 0.985 105 E CA 0.772 57.248 56.400 0.128 0.000 0.814 105 E CB 0.390 30.139 29.700 0.082 0.000 0.752 105 E HN 0.703 nan 8.360 nan 0.000 0.466 106 E N 0.665 120.917 120.200 0.086 0.000 2.150 106 E HA -0.137 4.211 4.350 -0.003 0.000 0.193 106 E C 2.012 178.658 176.600 0.077 0.000 0.985 106 E CA 1.214 57.645 56.400 0.052 0.000 0.814 106 E CB -0.049 29.674 29.700 0.038 0.000 0.752 106 E HN 0.208 nan 8.360 nan 0.000 0.466 107 S N -0.072 115.713 115.700 0.143 0.000 2.399 107 S HA -0.166 4.303 4.470 -0.003 0.000 0.231 107 S C 1.933 176.675 174.600 0.237 0.000 1.022 107 S CA 0.914 59.235 58.200 0.201 0.000 0.983 107 S CB -0.629 62.718 63.200 0.245 0.000 0.803 107 S HN 0.341 nan 8.310 nan 0.000 0.480 108 F N 2.837 122.782 119.950 -0.008 0.000 2.163 108 F HA 0.283 4.809 4.527 -0.002 0.000 0.297 108 F C 2.508 178.150 175.800 -0.263 0.000 1.094 108 F CA 0.438 58.269 58.000 -0.283 0.000 1.290 108 F CB -1.132 37.587 39.000 -0.468 0.000 1.017 108 F HN 0.290 nan 8.300 nan 0.000 0.483 109 A N 0.498 123.150 122.820 -0.280 0.000 1.908 109 A HA -0.235 4.083 4.320 -0.003 0.000 0.218 109 A C 2.267 179.699 177.584 -0.253 0.000 1.181 109 A CA 1.939 53.768 52.037 -0.347 0.000 0.627 109 A CB -0.803 18.083 19.000 -0.190 0.000 0.818 109 A HN 0.365 nan 8.150 nan 0.000 0.445 110 R N 0.144 120.578 120.500 -0.109 0.000 2.091 110 R HA -0.057 4.281 4.340 -0.003 0.000 0.238 110 R C 2.193 178.512 176.300 0.032 0.000 1.136 110 R CA 1.952 58.020 56.100 -0.053 0.000 0.959 110 R CB -0.982 29.351 30.300 0.054 0.000 0.856 110 R HN 0.413 nan 8.270 nan 0.000 0.437 111 A N 0.698 123.588 122.820 0.116 0.000 1.917 111 A HA -0.234 4.084 4.320 -0.003 0.000 0.219 111 A C 2.009 179.636 177.584 0.072 0.000 1.182 111 A CA 2.036 54.204 52.037 0.219 0.000 0.633 111 A CB -0.492 18.639 19.000 0.219 0.000 0.819 111 A HN 0.430 nan 8.150 nan 0.000 0.448 112 K N -0.436 119.827 120.400 -0.229 0.000 2.147 112 K HA -0.110 4.208 4.320 -0.003 0.000 0.205 112 K C 1.588 178.136 176.600 -0.087 0.000 1.049 112 K CA 1.294 57.438 56.287 -0.238 0.000 0.936 112 K CB -0.174 31.983 32.500 -0.572 0.000 0.722 112 K HN 0.405 nan 8.250 nan 0.000 0.446 113 N N -0.082 118.540 118.700 -0.130 0.000 2.270 113 N HA -0.108 4.630 4.740 -0.003 0.000 0.181 113 N C 1.346 176.792 175.510 -0.107 0.000 1.016 113 N CA 0.909 53.866 53.050 -0.156 0.000 0.870 113 N CB -0.147 38.185 38.487 -0.258 0.000 0.979 113 N HN 0.298 nan 8.380 nan 0.000 0.431 114 W N 0.963 122.264 121.300 0.001 0.000 2.358 114 W HA -0.099 4.559 4.660 -0.004 0.000 0.303 114 W C 2.212 178.715 176.519 -0.027 0.000 1.208 114 W CA 0.390 57.748 57.345 0.021 0.000 1.274 114 W CB -0.469 29.020 29.460 0.049 0.000 1.138 114 W HN -0.185 nan 8.180 nan 0.000 0.515 115 V N 0.916 120.969 119.914 0.233 0.000 2.255 115 V HA -0.369 3.749 4.120 -0.003 0.000 0.247 115 V C 2.306 178.435 176.094 0.058 0.000 1.051 115 V CA 2.333 64.710 62.300 0.128 0.000 1.018 115 V CB -1.073 30.848 31.823 0.163 0.000 0.641 115 V HN 0.090 nan 8.190 nan 0.000 0.445 116 K N 0.885 121.314 120.400 0.047 0.000 2.063 116 K HA -0.256 4.062 4.320 -0.003 0.000 0.208 116 K C 2.078 178.681 176.600 0.005 0.000 1.048 116 K CA 2.307 58.602 56.287 0.012 0.000 0.928 116 K CB -0.543 31.953 32.500 -0.007 0.000 0.713 116 K HN 0.558 nan 8.250 nan 0.000 0.442 117 E N 0.050 120.260 120.200 0.016 0.000 2.058 117 E HA -0.192 4.157 4.350 -0.003 0.000 0.194 117 E C 2.003 178.570 176.600 -0.056 0.000 0.997 117 E CA 1.587 58.002 56.400 0.025 0.000 0.801 117 E CB -0.164 29.592 29.700 0.094 0.000 0.746 117 E HN 0.384 nan 8.360 nan 0.000 0.450 118 L N 0.380 121.524 121.223 -0.132 0.000 2.046 118 L HA -0.239 4.099 4.340 -0.003 0.000 0.208 118 L C 2.739 179.554 176.870 -0.091 0.000 1.077 118 L CA 1.416 56.117 54.840 -0.232 0.000 0.747 118 L CB -0.360 41.583 42.059 -0.193 0.000 0.896 118 L HN 0.236 nan 8.230 nan 0.000 0.432 119 Q N -0.600 119.174 119.800 -0.044 0.000 2.119 119 Q HA -0.172 4.166 4.340 -0.003 0.000 0.201 119 Q C 2.318 178.314 176.000 -0.007 0.000 0.972 119 Q CA 1.173 56.962 55.803 -0.023 0.000 0.847 119 Q CB -0.034 28.692 28.738 -0.020 0.000 0.903 119 Q HN 0.378 nan 8.270 nan 0.000 0.433 120 R N 0.543 121.043 120.500 0.001 0.000 2.235 120 R HA -0.067 4.271 4.340 -0.003 0.000 0.213 120 R C 0.301 176.622 176.300 0.036 0.000 1.059 120 R CA 0.859 56.970 56.100 0.017 0.000 0.997 120 R CB 0.309 30.623 30.300 0.023 0.000 0.884 120 R HN 0.377 nan 8.270 nan 0.000 0.462 121 Q N -1.354 118.472 119.800 0.045 0.000 4.082 121 Q HA 0.528 4.867 4.340 -0.003 0.000 0.180 121 Q C -1.349 174.722 176.000 0.119 0.000 0.863 121 Q CA -0.524 55.334 55.803 0.091 0.000 0.772 121 Q CB 1.374 30.197 28.738 0.141 0.000 1.527 121 Q HN 0.076 nan 8.270 nan 0.000 0.441 122 A N 0.375 123.239 122.820 0.074 0.000 2.438 122 A HA 0.705 5.023 4.320 -0.003 0.000 0.301 122 A C -1.182 176.434 177.584 0.052 0.000 1.101 122 A CA -0.523 51.561 52.037 0.077 0.000 0.621 122 A CB 1.106 20.119 19.000 0.022 0.000 1.350 122 A HN 0.261 nan 8.150 nan 0.000 0.496 123 S N 0.419 116.151 115.700 0.053 0.000 2.549 123 S HA 0.409 4.877 4.470 -0.003 0.000 0.283 123 S C -1.421 173.193 174.600 0.022 0.000 1.320 123 S CA -0.775 57.450 58.200 0.042 0.000 1.058 123 S CB 0.492 63.721 63.200 0.049 0.000 0.882 123 S HN 0.374 nan 8.310 nan 0.000 0.498 124 P HA -0.023 nan 4.420 nan 0.000 0.215 124 P C 0.389 177.690 177.300 0.002 0.000 1.153 124 P CA 1.064 64.169 63.100 0.008 0.000 0.853 124 P CB 0.130 31.836 31.700 0.010 0.000 0.788 125 N N -0.825 117.879 118.700 0.007 0.000 2.273 125 N HA 0.117 4.855 4.740 -0.003 0.000 0.231 125 N C 0.574 176.081 175.510 -0.004 0.000 1.134 125 N CA -0.309 52.741 53.050 0.000 0.000 0.856 125 N CB 0.203 38.693 38.487 0.005 0.000 1.068 125 N HN 0.220 nan 8.380 nan 0.000 0.510 126 I N 1.206 121.777 120.570 0.002 0.000 3.094 126 I HA -0.115 4.053 4.170 -0.003 0.000 0.291 126 I C -0.112 175.991 176.117 -0.024 0.000 1.250 126 I CA 0.117 61.416 61.300 -0.001 0.000 1.401 126 I CB 0.794 38.801 38.000 0.013 0.000 1.343 126 I HN -0.268 nan 8.210 nan 0.000 0.599 127 V N 8.084 127.975 119.914 -0.039 0.000 2.432 127 V HA 0.272 4.390 4.120 -0.003 0.000 0.275 127 V C 0.137 176.201 176.094 -0.051 0.000 1.043 127 V CA -0.280 61.988 62.300 -0.052 0.000 0.925 127 V CB 1.016 32.795 31.823 -0.074 0.000 0.985 127 V HN 0.395 nan 8.190 nan 0.000 0.466 128 I N 4.730 125.272 120.570 -0.047 0.000 2.330 128 I HA 0.661 4.829 4.170 -0.003 0.000 0.289 128 I C 0.432 176.524 176.117 -0.041 0.000 1.001 128 I CA -0.243 61.030 61.300 -0.044 0.000 1.193 128 I CB 1.464 39.445 38.000 -0.033 0.000 1.345 128 I HN 0.644 nan 8.210 nan 0.000 0.461 129 A N 6.726 129.508 122.820 -0.062 0.000 2.312 129 A HA 0.839 5.157 4.320 -0.003 0.000 0.328 129 A C -1.042 176.548 177.584 0.009 0.000 1.158 129 A CA -0.505 51.497 52.037 -0.059 0.000 0.821 129 A CB 1.365 20.265 19.000 -0.167 0.000 1.170 129 A HN 0.639 nan 8.150 nan 0.000 0.490 130 L N 1.814 123.102 121.223 0.108 0.000 2.349 130 L HA 0.627 4.965 4.340 -0.003 0.000 0.278 130 L C -0.048 176.982 176.870 0.267 0.000 0.996 130 L CA 0.098 55.092 54.840 0.257 0.000 0.825 130 L CB 1.921 44.221 42.059 0.403 0.000 1.243 130 L HN 0.596 nan 8.230 nan 0.000 0.412 131 S N 3.405 119.197 115.700 0.153 0.000 2.433 131 S HA 0.722 5.190 4.470 -0.003 0.000 0.310 131 S C 0.161 174.675 174.600 -0.144 0.000 1.097 131 S CA -0.226 57.966 58.200 -0.013 0.000 1.103 131 S CB 0.730 63.868 63.200 -0.103 0.000 0.992 131 S HN 0.934 nan 8.310 nan 0.000 0.469 132 G N 4.434 113.098 108.800 -0.227 0.000 2.696 132 G HA2 0.257 4.215 3.960 -0.003 0.000 0.329 132 G HA3 0.257 4.215 3.960 -0.003 0.000 0.329 132 G C -0.064 174.577 174.900 -0.432 0.000 0.973 132 G CA -0.589 44.051 45.100 -0.766 0.000 1.257 132 G HN 0.693 nan 8.290 nan 0.000 0.456 133 N N 1.122 119.577 118.700 -0.408 0.000 2.434 133 N HA 0.272 5.010 4.740 -0.003 0.000 0.266 133 N C 0.857 176.289 175.510 -0.130 0.000 1.223 133 N CA -0.476 52.459 53.050 -0.193 0.000 0.972 133 N CB 0.478 38.896 38.487 -0.116 0.000 1.207 133 N HN 0.446 nan 8.380 nan 0.000 0.525 134 K N -1.055 119.298 120.400 -0.077 0.000 3.230 134 K HA -0.206 4.112 4.320 -0.003 0.000 0.285 134 K C 0.312 176.878 176.600 -0.056 0.000 1.196 134 K CA 0.631 56.889 56.287 -0.049 0.000 0.838 134 K CB -2.097 30.399 32.500 -0.007 0.000 1.262 134 K HN 0.519 nan 8.250 nan 0.000 0.492 135 A N 1.631 124.407 122.820 -0.074 0.000 2.178 135 A HA -0.178 4.140 4.320 -0.003 0.000 0.218 135 A C 1.852 179.401 177.584 -0.058 0.000 1.157 135 A CA 1.634 53.637 52.037 -0.057 0.000 0.689 135 A CB -0.287 18.675 19.000 -0.063 0.000 0.787 135 A HN 0.587 nan 8.150 nan 0.000 0.465 136 D N 0.038 120.393 120.400 -0.075 0.000 2.348 136 D HA -0.089 4.550 4.640 -0.003 0.000 0.216 136 D C 0.804 177.074 176.300 -0.050 0.000 0.970 136 D CA 0.495 54.449 54.000 -0.076 0.000 0.889 136 D CB -0.287 40.446 40.800 -0.112 0.000 0.912 136 D HN 0.496 nan 8.370 nan 0.000 0.524 137 L N 0.976 122.179 121.223 -0.034 0.000 2.990 137 L HA 0.356 4.695 4.340 -0.003 0.000 0.231 137 L C 1.932 178.799 176.870 -0.005 0.000 1.341 137 L CA -0.523 54.309 54.840 -0.014 0.000 1.208 137 L CB 0.351 42.410 42.059 0.001 0.000 1.571 137 L HN -0.073 nan 8.230 nan 0.000 0.453 138 A N 1.459 124.271 122.820 -0.013 0.000 1.917 138 A HA -0.273 4.045 4.320 -0.003 0.000 0.219 138 A C 2.034 179.619 177.584 0.002 0.000 1.182 138 A CA 2.348 54.381 52.037 -0.006 0.000 0.633 138 A CB -0.549 18.441 19.000 -0.017 0.000 0.819 138 A HN 0.758 nan 8.150 nan 0.000 0.448 139 N N 0.212 118.912 118.700 -0.000 0.000 2.137 139 N HA -0.192 4.546 4.740 -0.003 0.000 0.190 139 N C 1.160 176.677 175.510 0.012 0.000 1.017 139 N CA 1.839 54.892 53.050 0.004 0.000 0.859 139 N CB -0.345 38.143 38.487 0.002 0.000 1.002 139 N HN 0.548 nan 8.380 nan 0.000 0.428 140 K N -0.008 120.401 120.400 0.015 0.000 2.410 140 K HA 0.128 4.446 4.320 -0.003 0.000 0.200 140 K C -0.120 176.497 176.600 0.029 0.000 1.023 140 K CA -0.434 55.867 56.287 0.023 0.000 1.149 140 K CB 0.337 32.853 32.500 0.027 0.000 0.859 140 K HN 0.160 nan 8.250 nan 0.000 0.514 141 R N 0.876 121.392 120.500 0.028 0.000 2.494 141 R HA -0.101 4.237 4.340 -0.003 0.000 0.291 141 R C 0.421 176.743 176.300 0.037 0.000 0.953 141 R CA 0.350 56.471 56.100 0.036 0.000 1.098 141 R CB 0.484 30.806 30.300 0.036 0.000 0.911 141 R HN 0.224 nan 8.270 nan 0.000 0.407 142 A N 4.769 127.616 122.820 0.044 0.000 2.070 142 A HA 0.181 4.499 4.320 -0.003 0.000 0.202 142 A C -0.046 177.549 177.584 0.019 0.000 1.277 142 A CA -0.022 52.038 52.037 0.038 0.000 0.872 142 A CB 0.663 19.694 19.000 0.051 0.000 0.933 142 A HN 0.426 nan 8.150 nan 0.000 0.475 143 V N 2.823 122.741 119.914 0.008 0.000 2.347 143 V HA 0.259 4.377 4.120 -0.003 0.000 0.280 143 V C -1.186 174.878 176.094 -0.050 0.000 1.021 143 V CA -1.158 61.084 62.300 -0.096 0.000 0.847 143 V CB 1.175 32.828 31.823 -0.283 0.000 0.990 143 V HN 0.312 nan 8.190 nan 0.000 0.444 144 D N 2.939 123.306 120.400 -0.054 0.000 2.414 144 D HA 0.032 4.670 4.640 -0.003 0.000 0.242 144 D C 0.767 177.097 176.300 0.050 0.000 1.129 144 D CA -0.040 53.976 54.000 0.026 0.000 0.885 144 D CB 1.070 41.884 40.800 0.023 0.000 1.198 144 D HN 0.498 nan 8.370 nan 0.000 0.437 145 F N 1.727 121.699 119.950 0.037 0.000 2.126 145 F HA -0.285 4.240 4.527 -0.002 0.000 0.299 145 F C 2.236 178.084 175.800 0.081 0.000 1.096 145 F CA 1.642 59.717 58.000 0.124 0.000 1.255 145 F CB 0.260 39.344 39.000 0.140 0.000 0.997 145 F HN 0.237 nan 8.300 nan 0.000 0.479 146 Q N 0.732 120.607 119.800 0.126 0.000 2.123 146 Q HA -0.169 4.169 4.340 -0.003 0.000 0.199 146 Q C 2.229 178.174 176.000 -0.090 0.000 0.966 146 Q CA 1.776 57.591 55.803 0.020 0.000 0.845 146 Q CB -0.461 28.348 28.738 0.118 0.000 0.907 146 Q HN 0.663 nan 8.270 nan 0.000 0.439 147 E N -0.871 119.280 120.200 -0.082 0.000 2.077 147 E HA -0.213 4.135 4.350 -0.003 0.000 0.193 147 E C 1.594 178.110 176.600 -0.141 0.000 0.989 147 E CA 1.156 57.506 56.400 -0.083 0.000 0.800 147 E CB -0.109 29.550 29.700 -0.068 0.000 0.746 147 E HN 0.383 nan 8.360 nan 0.000 0.452 148 A N 0.672 123.283 122.820 -0.348 0.000 1.897 148 A HA -0.198 4.120 4.320 -0.003 0.000 0.215 148 A C 2.119 179.249 177.584 -0.756 0.000 1.181 148 A CA 1.554 53.255 52.037 -0.560 0.000 0.620 148 A CB -0.540 17.985 19.000 -0.792 0.000 0.821 148 A HN 0.325 nan 8.150 nan 0.000 0.443 149 Q N 0.040 119.359 119.800 -0.803 0.000 2.079 149 Q HA -0.118 4.221 4.340 -0.003 0.000 0.200 149 Q C 2.227 178.068 176.000 -0.264 0.000 0.974 149 Q CA 2.221 57.675 55.803 -0.581 0.000 0.840 149 Q CB -0.504 27.969 28.738 -0.441 0.000 0.898 149 Q HN 0.530 nan 8.270 nan 0.000 0.430 150 S N -1.101 114.497 115.700 -0.171 0.000 2.382 150 S HA -0.193 4.276 4.470 -0.003 0.000 0.228 150 S C 1.801 176.368 174.600 -0.056 0.000 1.027 150 S CA 1.194 59.348 58.200 -0.076 0.000 0.991 150 S CB -0.619 62.560 63.200 -0.034 0.000 0.823 150 S HN 0.669 nan 8.310 nan 0.000 0.469 151 Y N 2.106 122.314 120.300 -0.153 0.000 2.163 151 Y HA 0.029 4.577 4.550 -0.004 0.000 0.288 151 Y C 2.386 178.208 175.900 -0.130 0.000 1.136 151 Y CA 1.272 59.298 58.100 -0.123 0.000 1.147 151 Y CB -1.130 37.279 38.460 -0.085 0.000 0.987 151 Y HN 0.276 nan 8.280 nan 0.000 0.509 152 A N 0.556 123.158 122.820 -0.362 0.000 1.892 152 A HA -0.239 4.080 4.320 -0.003 0.000 0.218 152 A C 1.951 179.374 177.584 -0.267 0.000 1.188 152 A CA 2.222 54.044 52.037 -0.358 0.000 0.631 152 A CB -1.022 17.863 19.000 -0.191 0.000 0.822 152 A HN 0.585 nan 8.150 nan 0.000 0.447 153 D N 0.095 120.388 120.400 -0.178 0.000 2.117 153 D HA -0.121 4.518 4.640 -0.003 0.000 0.197 153 D C 1.363 177.581 176.300 -0.136 0.000 0.987 153 D CA 1.507 55.438 54.000 -0.115 0.000 0.829 153 D CB -0.571 40.188 40.800 -0.068 0.000 0.961 153 D HN 0.396 nan 8.370 nan 0.000 0.460 154 D N 0.150 120.450 120.400 -0.167 0.000 2.182 154 D HA -0.078 4.560 4.640 -0.003 0.000 0.201 154 D C 1.054 177.243 176.300 -0.186 0.000 0.986 154 D CA 0.768 54.679 54.000 -0.148 0.000 0.847 154 D CB -0.140 40.587 40.800 -0.122 0.000 0.942 154 D HN 0.224 nan 8.370 nan 0.000 0.467 155 N N -0.330 118.192 118.700 -0.296 0.000 2.204 155 N HA 0.035 4.773 4.740 -0.003 0.000 0.219 155 N C -0.588 174.806 175.510 -0.193 0.000 1.151 155 N CA 0.088 52.972 53.050 -0.277 0.000 0.867 155 N CB 0.884 39.094 38.487 -0.461 0.000 1.043 155 N HN -0.191 nan 8.380 nan 0.000 0.516 156 S N 0.858 116.466 115.700 -0.152 0.000 3.631 156 S HA -0.160 4.308 4.470 -0.003 0.000 0.366 156 S C 0.080 174.627 174.600 -0.088 0.000 0.993 156 S CA 0.471 58.613 58.200 -0.096 0.000 1.167 156 S CB -1.678 61.480 63.200 -0.070 0.000 0.909 156 S HN 0.347 nan 8.310 nan 0.000 0.478 157 L N 0.554 121.714 121.223 -0.105 0.000 2.334 157 L HA 0.579 4.917 4.340 -0.003 0.000 0.275 157 L C 0.508 177.381 176.870 0.006 0.000 1.036 157 L CA -0.727 54.079 54.840 -0.058 0.000 0.807 157 L CB 1.225 43.239 42.059 -0.075 0.000 1.231 157 L HN 0.315 nan 8.230 nan 0.000 0.438 158 L N 3.380 124.613 121.223 0.017 0.000 2.312 158 L HA 0.320 4.658 4.340 -0.003 0.000 0.287 158 L C -0.895 176.033 176.870 0.097 0.000 1.091 158 L CA -0.202 54.657 54.840 0.031 0.000 0.846 158 L CB 0.233 42.276 42.059 -0.026 0.000 1.219 158 L HN 0.414 nan 8.230 nan 0.000 0.439 159 F N 6.572 126.503 119.950 -0.033 0.000 2.443 159 F HA 0.728 5.253 4.527 -0.003 0.000 0.335 159 F C -0.798 175.005 175.800 0.006 0.000 1.104 159 F CA -0.851 57.143 58.000 -0.009 0.000 1.013 159 F CB 1.369 40.360 39.000 -0.014 0.000 1.136 159 F HN 0.333 nan 8.300 nan 0.000 0.470 160 M N 4.353 123.500 119.600 -0.755 0.000 2.470 160 M HA 0.297 4.776 4.480 -0.003 0.000 0.285 160 M C -1.180 174.641 176.300 -0.799 0.000 1.213 160 M CA -0.733 54.092 55.300 -0.793 0.000 0.901 160 M CB 2.793 35.187 32.600 -0.342 0.000 1.718 160 M HN 0.528 nan 8.290 nan 0.000 0.469 161 E N 1.753 121.624 120.200 -0.549 0.000 2.283 161 E HA 0.471 4.819 4.350 -0.003 0.000 0.278 161 E C -0.533 175.957 176.600 -0.183 0.000 1.027 161 E CA -0.171 56.088 56.400 -0.236 0.000 0.843 161 E CB 1.643 31.334 29.700 -0.016 0.000 1.062 161 E HN 0.672 nan 8.360 nan 0.000 0.401 162 T N -1.059 113.400 114.554 -0.157 0.000 2.901 162 T HA 0.538 4.886 4.350 -0.003 0.000 0.293 162 T C -0.519 174.114 174.700 -0.111 0.000 1.084 162 T CA -0.944 61.079 62.100 -0.128 0.000 1.008 162 T CB 1.838 70.632 68.868 -0.123 0.000 1.170 162 T HN 0.229 nan 8.240 nan 0.000 0.509 163 S N -0.315 115.322 115.700 -0.105 0.000 2.776 163 S HA 0.594 5.063 4.470 -0.003 0.000 0.284 163 S C 1.096 175.616 174.600 -0.133 0.000 1.160 163 S CA -0.163 57.961 58.200 -0.126 0.000 1.051 163 S CB 0.773 63.882 63.200 -0.152 0.000 1.037 163 S HN 1.171 nan 8.310 nan 0.000 0.485 164 A N 5.037 127.796 122.820 -0.101 0.000 1.972 164 A HA -0.022 4.297 4.320 -0.003 0.000 0.219 164 A C 2.005 179.375 177.584 -0.357 0.000 1.169 164 A CA 1.633 53.637 52.037 -0.054 0.000 0.635 164 A CB -0.445 18.658 19.000 0.171 0.000 0.810 164 A HN 0.830 nan 8.150 nan 0.000 0.446 165 K N -0.433 119.488 120.400 -0.798 0.000 1.985 165 K HA -0.154 4.165 4.320 -0.003 0.000 0.210 165 K C 2.044 178.285 176.600 -0.598 0.000 1.047 165 K CA 2.038 57.515 56.287 -1.351 0.000 0.932 165 K CB -0.284 31.577 32.500 -1.064 0.000 0.716 165 K HN 0.594 nan 8.250 nan 0.000 0.439 166 T N -2.584 111.758 114.554 -0.353 0.000 3.100 166 T HA 0.047 4.395 4.350 -0.003 0.000 0.253 166 T C 0.634 175.251 174.700 -0.139 0.000 1.118 166 T CA 0.549 62.527 62.100 -0.205 0.000 1.058 166 T CB 0.112 68.886 68.868 -0.155 0.000 0.953 166 T HN 0.214 nan 8.240 nan 0.000 0.515 167 S N 0.446 116.065 115.700 -0.134 0.000 3.884 167 S HA -0.168 4.300 4.470 -0.003 0.000 0.374 167 S C -0.067 174.498 174.600 -0.058 0.000 0.971 167 S CA 0.360 58.519 58.200 -0.068 0.000 1.152 167 S CB -2.097 61.079 63.200 -0.040 0.000 0.877 167 S HN 0.825 nan 8.310 nan 0.000 0.491 168 M N 2.439 121.994 119.600 -0.077 0.000 2.080 168 M HA 0.363 4.842 4.480 -0.003 0.000 0.350 168 M C 0.754 177.013 176.300 -0.067 0.000 1.173 168 M CA 0.067 55.323 55.300 -0.073 0.000 1.052 168 M CB 0.139 32.684 32.600 -0.091 0.000 1.577 168 M HN 0.419 nan 8.290 nan 0.000 0.455 169 N N 2.182 120.850 118.700 -0.054 0.000 2.863 169 N HA -0.175 4.563 4.740 -0.003 0.000 0.245 169 N C 0.527 176.011 175.510 -0.043 0.000 1.001 169 N CA 1.049 54.063 53.050 -0.061 0.000 0.901 169 N CB -1.485 36.940 38.487 -0.104 0.000 1.124 169 N HN 0.563 nan 8.380 nan 0.000 0.582 170 V N 0.359 120.275 119.914 0.004 0.000 2.244 170 V HA -0.193 3.925 4.120 -0.003 0.000 0.244 170 V C 1.958 178.145 176.094 0.156 0.000 1.042 170 V CA 2.365 64.711 62.300 0.076 0.000 1.006 170 V CB -0.486 31.404 31.823 0.113 0.000 0.641 170 V HN 0.390 nan 8.190 nan 0.000 0.446 171 N N -0.046 118.752 118.700 0.163 0.000 2.149 171 N HA -0.201 4.537 4.740 -0.003 0.000 0.188 171 N C 1.790 177.376 175.510 0.128 0.000 1.019 171 N CA 1.402 54.579 53.050 0.211 0.000 0.857 171 N CB -0.151 38.449 38.487 0.188 0.000 0.997 171 N HN 0.535 nan 8.380 nan 0.000 0.426 172 E N 0.760 120.993 120.200 0.056 0.000 2.072 172 E HA -0.087 4.261 4.350 -0.003 0.000 0.191 172 E C 1.844 178.425 176.600 -0.033 0.000 0.985 172 E CA 0.539 56.947 56.400 0.014 0.000 0.801 172 E CB -0.086 29.604 29.700 -0.016 0.000 0.750 172 E HN 0.357 nan 8.360 nan 0.000 0.452 173 I N -0.364 120.144 120.570 -0.103 0.000 2.252 173 I HA -0.259 3.909 4.170 -0.003 0.000 0.245 173 I C 1.415 177.348 176.117 -0.307 0.000 1.102 173 I CA 1.030 62.191 61.300 -0.231 0.000 1.385 173 I CB 0.061 37.859 38.000 -0.338 0.000 1.064 173 I HN 0.063 nan 8.210 nan 0.000 0.414 174 F N -0.058 119.687 119.950 -0.342 0.000 2.146 174 F HA -0.247 4.278 4.527 -0.003 0.000 0.298 174 F C 2.508 178.278 175.800 -0.050 0.000 1.096 174 F CA 1.797 59.532 58.000 -0.443 0.000 1.275 174 F CB -0.497 37.816 39.000 -1.145 0.000 1.008 174 F HN 0.045 nan 8.300 nan 0.000 0.480 175 M N -0.021 119.691 119.600 0.187 0.000 2.117 175 M HA -0.186 4.292 4.480 -0.003 0.000 0.262 175 M C 2.326 178.699 176.300 0.121 0.000 1.065 175 M CA 1.951 57.367 55.300 0.194 0.000 1.114 175 M CB -0.247 32.441 32.600 0.147 0.000 1.361 175 M HN 0.134 nan 8.290 nan 0.000 0.408 176 A N 0.721 123.568 122.820 0.045 0.000 1.908 176 A HA -0.167 4.151 4.320 -0.003 0.000 0.218 176 A C 1.961 179.552 177.584 0.011 0.000 1.181 176 A CA 1.837 53.880 52.037 0.010 0.000 0.627 176 A CB -1.024 17.955 19.000 -0.036 0.000 0.818 176 A HN 0.629 nan 8.150 nan 0.000 0.445 177 I N -0.271 120.296 120.570 -0.005 0.000 2.179 177 I HA -0.287 3.881 4.170 -0.003 0.000 0.242 177 I C 2.982 179.180 176.117 0.135 0.000 1.088 177 I CA 1.083 62.389 61.300 0.010 0.000 1.357 177 I CB -0.357 37.581 38.000 -0.103 0.000 1.051 177 I HN 0.355 nan 8.210 nan 0.000 0.409 178 A N 0.686 123.694 122.820 0.313 0.000 1.940 178 A HA -0.246 4.072 4.320 -0.003 0.000 0.219 178 A C 2.307 179.958 177.584 0.112 0.000 1.176 178 A CA 1.802 54.000 52.037 0.268 0.000 0.631 178 A CB -0.453 18.710 19.000 0.272 0.000 0.814 178 A HN 0.350 nan 8.150 nan 0.000 0.446 179 K N -0.713 119.741 120.400 0.089 0.000 2.103 179 K HA -0.067 4.252 4.320 -0.003 0.000 0.204 179 K C 2.174 178.788 176.600 0.023 0.000 1.052 179 K CA 1.364 57.684 56.287 0.055 0.000 0.945 179 K CB -0.087 32.442 32.500 0.048 0.000 0.722 179 K HN 0.465 nan 8.250 nan 0.000 0.443 180 K N 0.960 121.361 120.400 0.002 0.000 2.097 180 K HA -0.022 4.297 4.320 -0.003 0.000 0.205 180 K C 0.282 176.848 176.600 -0.056 0.000 1.050 180 K CA 0.405 56.678 56.287 -0.023 0.000 0.938 180 K CB 0.037 32.517 32.500 -0.033 0.000 0.718 180 K HN 0.004 nan 8.250 nan 0.000 0.442 181 L N 2.891 124.042 121.223 -0.120 0.000 2.453 181 L HA 0.103 4.441 4.340 -0.003 0.000 0.272 181 L C -2.127 174.691 176.870 -0.087 0.000 1.182 181 L CA -1.981 52.714 54.840 -0.241 0.000 0.858 181 L CB 0.295 41.910 42.059 -0.740 0.000 1.120 181 L HN 0.053 nan 8.230 nan 0.000 0.474 182 P HA 0.117 nan 4.420 nan 0.000 0.267 182 P C -0.962 176.461 177.300 0.205 0.000 1.205 182 P CA 0.110 63.256 63.100 0.077 0.000 0.765 182 P CB 0.611 32.356 31.700 0.075 0.000 0.828 183 K N 0.000 120.503 120.400 0.172 0.000 2.780 183 K HA 0.000 4.318 4.320 -0.003 0.000 0.191 183 K CA 0.000 56.403 56.287 0.193 0.000 0.838 183 K CB 0.000 32.594 32.500 0.156 0.000 1.064 183 K HN 0.000 nan 8.250 nan 0.000 0.543