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 2jfb_1_E DATA FIRST_RESID 12 DATA SEQUENCE KYDGSKLRIG ILHARWNRKI IDALVAGAVK RLQEFGVKEE NIIIETVPGS DATA SEQUENCE FELPYGSKLF VEKQKRLGKP LDAIIPIGVL IKGSTMHFEY ICDSTTHQLM DATA SEQUENCE KLNFELGIPV IFGVLTCLTD EQAEARAGLI EGKMHNHGED WGAAAVEMAT DATA SEQUENCE KFN 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 12 K HA 0.000 nan 4.320 nan 0.000 0.191 12 K C 0.000 176.433 176.600 -0.278 0.000 0.988 12 K CA 0.000 56.133 56.287 -0.256 0.000 0.838 12 K CB 0.000 32.225 32.500 -0.458 0.000 1.064 13 Y N 1.611 122.121 120.300 0.349 0.000 2.420 13 Y HA 0.366 4.916 4.550 0.000 0.000 0.334 13 Y C -0.221 175.833 175.900 0.257 0.000 1.094 13 Y CA -1.108 57.127 58.100 0.224 0.000 1.126 13 Y CB 1.250 39.777 38.460 0.112 0.000 1.217 13 Y HN -0.067 nan 8.280 nan 0.000 0.462 14 D N 1.203 121.765 120.400 0.271 0.000 2.316 14 D HA 0.238 4.879 4.640 0.000 0.000 0.245 14 D C 0.538 176.935 176.300 0.163 0.000 1.171 14 D CA -0.047 54.062 54.000 0.182 0.000 0.856 14 D CB 1.282 42.144 40.800 0.103 0.000 1.090 14 D HN 0.850 nan 8.370 nan 0.000 0.476 15 G N 1.638 110.541 108.800 0.172 0.000 3.575 15 G HA2 -0.035 3.925 3.960 0.000 0.000 0.273 15 G HA3 -0.035 3.925 3.960 0.000 0.000 0.273 15 G C 1.205 176.155 174.900 0.084 0.000 1.053 15 G CA 0.170 45.341 45.100 0.117 0.000 0.803 15 G HN 0.455 nan 8.290 nan 0.000 0.528 16 S N 0.085 115.830 115.700 0.076 0.000 2.474 16 S HA 0.021 4.491 4.470 0.000 0.000 0.235 16 S C 1.594 176.216 174.600 0.037 0.000 0.997 16 S CA 0.675 58.907 58.200 0.053 0.000 0.949 16 S CB 0.027 63.254 63.200 0.045 0.000 0.766 16 S HN 0.322 nan 8.310 nan 0.000 0.517 17 K N 0.359 120.780 120.400 0.034 0.000 2.387 17 K HA 0.406 4.726 4.320 0.000 0.000 0.203 17 K C -0.475 176.133 176.600 0.014 0.000 1.030 17 K CA -0.143 56.157 56.287 0.021 0.000 1.099 17 K CB 0.394 32.905 32.500 0.018 0.000 0.863 17 K HN 0.353 nan 8.250 nan 0.000 0.529 18 L N 1.063 122.297 121.223 0.017 0.000 2.325 18 L HA 0.431 4.771 4.340 0.000 0.000 0.279 18 L C -0.024 176.847 176.870 0.002 0.000 1.054 18 L CA -0.867 53.976 54.840 0.005 0.000 0.804 18 L CB 1.322 43.383 42.059 0.003 0.000 1.200 18 L HN -0.026 nan 8.230 nan 0.000 0.436 19 R N 3.441 123.932 120.500 -0.015 0.000 2.310 19 R HA 0.541 4.881 4.340 0.000 0.000 0.324 19 R C -1.180 175.099 176.300 -0.035 0.000 0.955 19 R CA -0.605 55.483 56.100 -0.020 0.000 0.830 19 R CB 0.871 31.150 30.300 -0.035 0.000 1.154 19 R HN 0.452 nan 8.270 nan 0.000 0.458 20 I N 3.377 123.940 120.570 -0.012 0.000 2.404 20 I HA 0.384 4.554 4.170 0.000 0.000 0.293 20 I C 0.685 176.809 176.117 0.013 0.000 0.992 20 I CA -0.687 60.607 61.300 -0.010 0.000 1.149 20 I CB 1.456 39.466 38.000 0.015 0.000 1.315 20 I HN 0.709 nan 8.210 nan 0.000 0.446 21 G N 6.339 115.132 108.800 -0.012 0.000 2.371 21 G HA2 0.726 4.686 3.960 0.000 0.000 0.326 21 G HA3 0.726 4.686 3.960 0.000 0.000 0.326 21 G C -0.688 174.352 174.900 0.233 0.000 1.127 21 G CA -0.430 44.732 45.100 0.103 0.000 0.885 21 G HN 0.502 nan 8.290 nan 0.000 0.477 22 I N 1.804 122.574 120.570 0.334 0.000 2.410 22 I HA 0.260 4.430 4.170 0.000 0.000 0.286 22 I C -0.917 175.326 176.117 0.210 0.000 1.009 22 I CA -0.673 60.772 61.300 0.241 0.000 1.111 22 I CB 2.004 40.121 38.000 0.195 0.000 1.262 22 I HN 0.211 nan 8.210 nan 0.000 0.443 23 L N 8.371 129.683 121.223 0.148 0.000 2.298 23 L HA 0.495 4.835 4.340 0.000 0.000 0.284 23 L C -0.637 176.246 176.870 0.021 0.000 1.013 23 L CA 0.007 54.835 54.840 -0.020 0.000 0.824 23 L CB 0.586 42.645 42.059 -0.000 0.000 1.221 23 L HN 0.629 nan 8.230 nan 0.000 0.418 24 H N 3.623 122.659 119.070 -0.055 0.000 2.572 24 H HA 0.904 5.460 4.556 0.000 0.000 0.359 24 H C -0.432 174.873 175.328 -0.038 0.000 1.134 24 H CA -0.528 55.502 56.048 -0.029 0.000 1.187 24 H CB 1.124 30.886 29.762 0.000 0.000 1.597 24 H HN 0.756 nan 8.280 nan 0.000 0.524 25 A N 2.371 125.247 122.820 0.094 0.000 2.327 25 A HA 0.293 4.613 4.320 0.000 0.000 0.255 25 A C 0.875 178.515 177.584 0.094 0.000 1.099 25 A CA -0.603 51.468 52.037 0.057 0.000 0.801 25 A CB 0.326 19.403 19.000 0.129 0.000 1.062 25 A HN 0.948 nan 8.150 nan 0.000 0.496 26 R N -1.024 119.439 120.500 -0.063 0.000 2.365 26 R HA 0.059 4.399 4.340 0.000 0.000 0.223 26 R C -0.744 175.461 176.300 -0.157 0.000 0.899 26 R CA -0.202 55.820 56.100 -0.130 0.000 1.059 26 R CB 0.276 30.410 30.300 -0.277 0.000 1.086 26 R HN 0.788 nan 8.270 nan 0.000 0.522 27 W N 2.470 123.816 121.300 0.077 0.000 2.170 27 W HA 0.107 4.767 4.660 0.000 0.000 0.336 27 W C 0.480 177.040 176.519 0.069 0.000 1.283 27 W CA -0.233 57.154 57.345 0.070 0.000 1.224 27 W CB 0.393 29.901 29.460 0.080 0.000 1.132 27 W HN 0.109 nan 8.180 nan 0.000 0.571 28 N N 1.600 120.512 118.700 0.355 0.000 2.696 28 N HA -0.244 4.496 4.740 0.000 0.000 0.256 28 N C 0.959 176.550 175.510 0.134 0.000 1.031 28 N CA 0.768 53.938 53.050 0.200 0.000 0.730 28 N CB -0.863 37.726 38.487 0.170 0.000 0.894 28 N HN 0.425 nan 8.380 nan 0.000 0.544 29 R N 1.610 122.176 120.500 0.111 0.000 2.081 29 R HA -0.055 4.285 4.340 0.000 0.000 0.235 29 R C 2.060 178.378 176.300 0.030 0.000 1.131 29 R CA 2.022 58.158 56.100 0.061 0.000 0.960 29 R CB -0.222 30.102 30.300 0.040 0.000 0.856 29 R HN 0.356 nan 8.270 nan 0.000 0.436 30 K N 0.169 120.589 120.400 0.034 0.000 2.044 30 K HA -0.116 4.204 4.320 0.000 0.000 0.210 30 K C 1.805 178.409 176.600 0.008 0.000 1.049 30 K CA 2.100 58.397 56.287 0.017 0.000 0.927 30 K CB -0.334 32.179 32.500 0.022 0.000 0.713 30 K HN 0.295 nan 8.250 nan 0.000 0.443 31 I N 0.220 120.803 120.570 0.022 0.000 2.353 31 I HA -0.210 3.960 4.170 0.000 0.000 0.248 31 I C 1.993 178.118 176.117 0.012 0.000 1.119 31 I CA 0.505 61.815 61.300 0.016 0.000 1.417 31 I CB -0.213 37.806 38.000 0.032 0.000 1.078 31 I HN 0.132 nan 8.210 nan 0.000 0.421 32 I N 1.002 121.584 120.570 0.020 0.000 2.163 32 I HA -0.306 3.864 4.170 0.000 0.000 0.243 32 I C 2.120 178.177 176.117 -0.100 0.000 1.085 32 I CA 1.856 63.150 61.300 -0.011 0.000 1.347 32 I CB -1.111 36.892 38.000 0.006 0.000 1.044 32 I HN 0.266 nan 8.210 nan 0.000 0.408 33 D N 0.959 121.295 120.400 -0.105 0.000 2.149 33 D HA -0.130 4.510 4.640 0.000 0.000 0.198 33 D C 2.224 178.480 176.300 -0.073 0.000 0.990 33 D CA 1.508 55.437 54.000 -0.118 0.000 0.839 33 D CB -0.052 40.706 40.800 -0.071 0.000 0.948 33 D HN 0.338 nan 8.370 nan 0.000 0.460 34 A N 0.228 123.019 122.820 -0.047 0.000 1.898 34 A HA -0.066 4.254 4.320 0.000 0.000 0.216 34 A C 2.336 179.892 177.584 -0.047 0.000 1.181 34 A CA 0.709 52.722 52.037 -0.040 0.000 0.620 34 A CB -0.640 18.339 19.000 -0.036 0.000 0.819 34 A HN 0.200 nan 8.150 nan 0.000 0.442 35 L N -0.589 120.613 121.223 -0.036 0.000 2.056 35 L HA -0.148 4.192 4.340 0.000 0.000 0.207 35 L C 2.523 179.410 176.870 0.028 0.000 1.078 35 L CA 1.003 55.830 54.840 -0.021 0.000 0.749 35 L CB -0.515 41.608 42.059 0.108 0.000 0.901 35 L HN 0.242 nan 8.230 nan 0.000 0.433 36 V N 0.031 119.948 119.914 0.006 0.000 2.307 36 V HA -0.271 3.849 4.120 0.000 0.000 0.245 36 V C 2.752 178.855 176.094 0.015 0.000 1.045 36 V CA 1.769 64.074 62.300 0.010 0.000 1.024 36 V CB -0.846 30.911 31.823 -0.110 0.000 0.651 36 V HN 0.475 nan 8.190 nan 0.000 0.449 37 A N 0.484 123.296 122.820 -0.013 0.000 1.940 37 A HA -0.120 4.200 4.320 0.000 0.000 0.219 37 A C 2.391 179.980 177.584 0.008 0.000 1.176 37 A CA 2.024 54.060 52.037 -0.002 0.000 0.631 37 A CB -1.165 17.827 19.000 -0.013 0.000 0.814 37 A HN 0.537 nan 8.150 nan 0.000 0.446 38 G N -0.583 108.213 108.800 -0.006 0.000 2.404 38 G HA2 0.025 3.985 3.960 0.000 0.000 0.215 38 G HA3 0.025 3.985 3.960 0.000 0.000 0.215 38 G C 1.782 176.697 174.900 0.026 0.000 1.174 38 G CA 1.439 46.533 45.100 -0.010 0.000 0.780 38 G HN 0.787 nan 8.290 nan 0.000 0.537 39 A N 0.194 123.044 122.820 0.050 0.000 1.883 39 A HA 0.023 4.343 4.320 0.000 0.000 0.217 39 A C 2.628 180.273 177.584 0.101 0.000 1.186 39 A CA 1.993 54.094 52.037 0.108 0.000 0.624 39 A CB -0.836 18.271 19.000 0.178 0.000 0.822 39 A HN 0.269 nan 8.150 nan 0.000 0.444 40 V N 0.337 120.300 119.914 0.083 0.000 2.255 40 V HA -0.324 3.796 4.120 0.000 0.000 0.247 40 V C 2.583 178.723 176.094 0.077 0.000 1.051 40 V CA 2.549 64.895 62.300 0.076 0.000 1.018 40 V CB -0.694 31.164 31.823 0.058 0.000 0.641 40 V HN 0.696 nan 8.190 nan 0.000 0.445 41 K N -0.236 120.201 120.400 0.063 0.000 2.032 41 K HA -0.267 4.053 4.320 0.000 0.000 0.209 41 K C 2.364 179.019 176.600 0.090 0.000 1.048 41 K CA 1.952 58.275 56.287 0.059 0.000 0.927 41 K CB -0.113 32.410 32.500 0.039 0.000 0.712 41 K HN 0.196 nan 8.250 nan 0.000 0.441 42 R N 0.297 120.870 120.500 0.121 0.000 2.090 42 R HA -0.034 4.306 4.340 0.000 0.000 0.228 42 R C 2.110 178.601 176.300 0.318 0.000 1.110 42 R CA 0.769 56.997 56.100 0.213 0.000 0.973 42 R CB -0.424 30.005 30.300 0.213 0.000 0.869 42 R HN 0.136 nan 8.270 nan 0.000 0.440 43 L N 0.977 122.325 121.223 0.208 0.000 2.012 43 L HA -0.192 4.148 4.340 0.000 0.000 0.210 43 L C 2.079 179.069 176.870 0.199 0.000 1.073 43 L CA 1.870 56.823 54.840 0.189 0.000 0.748 43 L CB -0.950 41.179 42.059 0.116 0.000 0.891 43 L HN 0.322 nan 8.230 nan 0.000 0.431 44 Q N -0.988 118.896 119.800 0.139 0.000 2.170 44 Q HA -0.211 4.129 4.340 0.000 0.000 0.203 44 Q C 2.008 178.059 176.000 0.085 0.000 0.976 44 Q CA 1.356 57.218 55.803 0.098 0.000 0.858 44 Q CB -0.103 28.673 28.738 0.064 0.000 0.907 44 Q HN 0.595 nan 8.270 nan 0.000 0.433 45 E N -0.186 120.066 120.200 0.086 0.000 2.204 45 E HA -0.131 4.219 4.350 0.000 0.000 0.194 45 E C 1.069 177.595 176.600 -0.122 0.000 0.989 45 E CA 0.671 57.051 56.400 -0.034 0.000 0.824 45 E CB 0.060 29.709 29.700 -0.086 0.000 0.756 45 E HN 0.307 nan 8.360 nan 0.000 0.477 46 F N -0.728 119.245 119.950 0.038 0.000 2.797 46 F HA 0.192 4.719 4.527 0.000 0.000 0.302 46 F C 1.598 177.422 175.800 0.041 0.000 1.130 46 F CA 0.640 58.669 58.000 0.049 0.000 1.387 46 F CB 1.041 40.088 39.000 0.078 0.000 1.107 46 F HN 0.076 nan 8.300 nan 0.000 0.577 47 G N -0.189 108.704 108.800 0.155 0.000 2.184 47 G HA2 -0.233 3.727 3.960 0.000 0.000 0.206 47 G HA3 -0.233 3.727 3.960 0.000 0.000 0.206 47 G C 0.020 174.975 174.900 0.092 0.000 0.995 47 G CA -0.111 45.047 45.100 0.098 0.000 0.651 47 G HN 0.048 nan 8.290 nan 0.000 0.511 48 V N 1.767 121.749 119.914 0.114 0.000 2.529 48 V HA 0.301 4.421 4.120 0.000 0.000 0.292 48 V C 0.985 177.119 176.094 0.066 0.000 1.028 48 V CA 0.232 62.582 62.300 0.083 0.000 1.074 48 V CB 0.922 32.796 31.823 0.085 0.000 0.958 48 V HN 0.378 nan 8.190 nan 0.000 0.481 49 K N 3.560 123.990 120.400 0.050 0.000 2.202 49 K HA 0.208 4.528 4.320 0.000 0.000 0.264 49 K C 1.146 177.771 176.600 0.042 0.000 1.010 49 K CA -0.312 55.999 56.287 0.041 0.000 0.940 49 K CB 0.946 33.465 32.500 0.032 0.000 0.983 49 K HN 0.626 nan 8.250 nan 0.000 0.475 50 E N 1.596 121.819 120.200 0.039 0.000 2.130 50 E HA -0.266 4.084 4.350 0.000 0.000 0.196 50 E C 1.083 177.707 176.600 0.040 0.000 0.998 50 E CA 1.671 58.095 56.400 0.040 0.000 0.806 50 E CB 0.122 29.842 29.700 0.033 0.000 0.738 50 E HN 0.469 nan 8.360 nan 0.000 0.459 51 E N 0.482 120.702 120.200 0.034 0.000 2.204 51 E HA -0.099 4.251 4.350 0.000 0.000 0.194 51 E C 1.072 177.692 176.600 0.034 0.000 0.989 51 E CA 0.721 57.140 56.400 0.032 0.000 0.824 51 E CB 0.026 29.741 29.700 0.025 0.000 0.756 51 E HN 0.146 nan 8.360 nan 0.000 0.477 52 N N 0.143 118.863 118.700 0.034 0.000 2.268 52 N HA 0.148 4.888 4.740 0.000 0.000 0.204 52 N C -0.562 174.971 175.510 0.039 0.000 1.124 52 N CA 0.163 53.231 53.050 0.029 0.000 0.838 52 N CB 0.537 39.038 38.487 0.023 0.000 0.994 52 N HN 0.173 nan 8.380 nan 0.000 0.489 53 I N 2.123 122.725 120.570 0.055 0.000 2.330 53 I HA 0.259 4.429 4.170 0.000 0.000 0.286 53 I C -0.532 175.643 176.117 0.098 0.000 1.025 53 I CA -0.513 60.831 61.300 0.074 0.000 1.197 53 I CB 1.055 39.100 38.000 0.075 0.000 1.358 53 I HN -0.234 nan 8.210 nan 0.000 0.467 54 I N 7.038 127.690 120.570 0.137 0.000 2.312 54 I HA 0.364 4.534 4.170 0.000 0.000 0.290 54 I C 0.034 176.318 176.117 0.278 0.000 1.008 54 I CA -0.520 60.909 61.300 0.216 0.000 1.226 54 I CB 0.957 39.130 38.000 0.287 0.000 1.371 54 I HN 0.319 nan 8.210 nan 0.000 0.468 55 I N 5.068 125.734 120.570 0.160 0.000 2.353 55 I HA 0.478 4.648 4.170 0.000 0.000 0.293 55 I C 0.158 176.229 176.117 -0.077 0.000 0.992 55 I CA -0.353 61.007 61.300 0.099 0.000 1.268 55 I CB 1.268 39.338 38.000 0.117 0.000 1.387 55 I HN 0.546 nan 8.210 nan 0.000 0.478 56 E N 3.427 123.460 120.200 -0.278 0.000 2.390 56 E HA 0.598 4.949 4.350 0.000 0.000 0.277 56 E C -0.950 175.321 176.600 -0.548 0.000 0.939 56 E CA -0.540 55.542 56.400 -0.529 0.000 0.769 56 E CB 2.041 31.056 29.700 -1.142 0.000 1.251 56 E HN 0.730 nan 8.360 nan 0.000 0.450 57 T N -0.530 113.720 114.554 -0.508 0.000 2.908 57 T HA 0.817 5.168 4.350 0.000 0.000 0.290 57 T C -0.266 174.232 174.700 -0.337 0.000 1.034 57 T CA -0.349 61.422 62.100 -0.549 0.000 1.010 57 T CB 1.005 69.558 68.868 -0.525 0.000 1.068 57 T HN 0.585 nan 8.240 nan 0.000 0.481 58 V N -0.529 119.227 119.914 -0.263 0.000 3.126 58 V HA 0.678 4.798 4.120 0.000 0.000 0.314 58 V C -2.378 173.639 176.094 -0.128 0.000 1.138 58 V CA -2.586 59.626 62.300 -0.145 0.000 1.034 58 V CB 1.248 33.029 31.823 -0.070 0.000 1.075 58 V HN 0.598 nan 8.190 nan 0.000 0.442 59 P HA 0.169 nan 4.420 nan 0.000 0.212 59 P C 0.617 177.869 177.300 -0.079 0.000 1.180 59 P CA 1.839 64.855 63.100 -0.139 0.000 0.906 59 P CB -0.032 31.646 31.700 -0.037 0.000 0.782 60 G N -2.286 106.607 108.800 0.156 0.000 2.816 60 G HA2 0.347 4.307 3.960 0.000 0.000 0.288 60 G HA3 0.347 4.307 3.960 0.000 0.000 0.288 60 G C 0.657 175.714 174.900 0.263 0.000 1.334 60 G CA -0.182 45.133 45.100 0.359 0.000 0.978 60 G HN -0.124 nan 8.290 nan 0.000 0.493 61 S N -0.596 115.269 115.700 0.275 0.000 2.399 61 S HA -0.127 4.343 4.470 0.000 0.000 0.231 61 S C 1.808 176.511 174.600 0.171 0.000 1.022 61 S CA 1.116 59.420 58.200 0.174 0.000 0.983 61 S CB -0.344 62.939 63.200 0.139 0.000 0.803 61 S HN 0.462 nan 8.310 nan 0.000 0.480 62 F N 2.175 122.185 119.950 0.100 0.000 2.269 62 F HA -0.111 4.416 4.527 0.000 0.000 0.301 62 F C 1.914 177.769 175.800 0.091 0.000 1.082 62 F CA 1.188 59.238 58.000 0.083 0.000 1.360 62 F CB -0.013 39.038 39.000 0.086 0.000 1.041 62 F HN 0.114 nan 8.300 nan 0.000 0.512 63 E N 0.055 120.416 120.200 0.267 0.000 2.435 63 E HA -0.029 4.321 4.350 0.000 0.000 0.195 63 E C 2.132 178.788 176.600 0.093 0.000 1.029 63 E CA 0.259 56.773 56.400 0.190 0.000 0.865 63 E CB -0.208 29.593 29.700 0.168 0.000 0.833 63 E HN 0.428 nan 8.360 nan 0.000 0.510 64 L N 0.736 121.991 121.223 0.053 0.000 2.012 64 L HA -0.142 4.198 4.340 0.000 0.000 0.210 64 L C -0.681 176.201 176.870 0.020 0.000 1.073 64 L CA 1.448 56.299 54.840 0.019 0.000 0.748 64 L CB -1.359 40.699 42.059 -0.001 0.000 0.891 64 L HN 0.170 nan 8.230 nan 0.000 0.431 65 P HA -0.241 nan 4.420 nan 0.000 0.213 65 P C 1.386 178.743 177.300 0.094 0.000 1.170 65 P CA 1.524 64.638 63.100 0.023 0.000 0.898 65 P CB -0.134 31.544 31.700 -0.037 0.000 0.787 66 Y N 0.449 120.733 120.300 -0.026 0.000 2.263 66 Y HA -0.000 4.550 4.550 0.000 0.000 0.292 66 Y C 2.435 178.351 175.900 0.027 0.000 1.130 66 Y CA 1.655 59.758 58.100 0.005 0.000 1.179 66 Y CB -1.176 37.293 38.460 0.015 0.000 0.998 66 Y HN -0.140 nan 8.280 nan 0.000 0.532 67 G N -1.278 107.529 108.800 0.011 0.000 2.432 67 G HA2 -0.239 3.721 3.960 0.000 0.000 0.219 67 G HA3 -0.239 3.721 3.960 0.000 0.000 0.219 67 G C 1.893 176.782 174.900 -0.018 0.000 1.135 67 G CA 1.091 46.158 45.100 -0.055 0.000 0.767 67 G HN 0.420 nan 8.290 nan 0.000 0.550 68 S N -0.074 115.641 115.700 0.025 0.000 2.368 68 S HA -0.053 4.417 4.470 0.000 0.000 0.225 68 S C 2.155 176.772 174.600 0.028 0.000 1.030 68 S CA 1.278 59.525 58.200 0.079 0.000 0.999 68 S CB -0.171 63.061 63.200 0.053 0.000 0.844 68 S HN 0.445 nan 8.310 nan 0.000 0.459 69 K N 1.100 121.472 120.400 -0.047 0.000 2.002 69 K HA -0.043 4.277 4.320 0.000 0.000 0.209 69 K C 2.052 178.572 176.600 -0.134 0.000 1.048 69 K CA 1.138 57.372 56.287 -0.088 0.000 0.930 69 K CB -0.348 32.101 32.500 -0.084 0.000 0.714 69 K HN 0.294 nan 8.250 nan 0.000 0.438 70 L N 0.327 121.398 121.223 -0.253 0.000 2.042 70 L HA -0.203 4.137 4.340 0.000 0.000 0.210 70 L C 2.543 179.416 176.870 0.006 0.000 1.076 70 L CA 0.973 55.699 54.840 -0.191 0.000 0.749 70 L CB -0.542 41.346 42.059 -0.285 0.000 0.893 70 L HN 0.194 nan 8.230 nan 0.000 0.432 71 F N 0.511 120.379 119.950 -0.136 0.000 2.102 71 F HA -0.177 4.350 4.527 0.000 0.000 0.298 71 F C 2.337 178.095 175.800 -0.071 0.000 1.105 71 F CA 1.393 59.339 58.000 -0.090 0.000 1.239 71 F CB -0.642 38.312 39.000 -0.078 0.000 0.991 71 F HN -0.241 nan 8.300 nan 0.000 0.474 72 V N 0.498 120.343 119.914 -0.115 0.000 2.332 72 V HA -0.256 3.864 4.120 0.000 0.000 0.248 72 V C 2.495 178.511 176.094 -0.129 0.000 1.055 72 V CA 2.133 64.307 62.300 -0.209 0.000 1.038 72 V CB -0.584 31.155 31.823 -0.140 0.000 0.651 72 V HN 0.245 nan 8.190 nan 0.000 0.450 73 E N -0.016 120.140 120.200 -0.072 0.000 2.106 73 E HA -0.201 4.149 4.350 0.000 0.000 0.192 73 E C 2.208 178.788 176.600 -0.033 0.000 0.984 73 E CA 1.058 57.429 56.400 -0.050 0.000 0.806 73 E CB -0.262 29.412 29.700 -0.043 0.000 0.750 73 E HN 0.573 nan 8.360 nan 0.000 0.458 74 K N 0.648 121.043 120.400 -0.009 0.000 2.057 74 K HA -0.163 4.157 4.320 0.000 0.000 0.207 74 K C 2.001 178.600 176.600 -0.001 0.000 1.049 74 K CA 1.046 57.343 56.287 0.017 0.000 0.931 74 K CB 0.171 32.716 32.500 0.075 0.000 0.714 74 K HN -0.037 nan 8.250 nan 0.000 0.440 75 Q N 0.827 120.601 119.800 -0.044 0.000 2.170 75 Q HA -0.137 4.203 4.340 0.000 0.000 0.203 75 Q C 1.887 177.847 176.000 -0.067 0.000 0.976 75 Q CA 1.343 57.097 55.803 -0.083 0.000 0.858 75 Q CB -0.032 28.576 28.738 -0.217 0.000 0.907 75 Q HN 0.362 nan 8.270 nan 0.000 0.433 76 K N 0.260 120.620 120.400 -0.066 0.000 2.097 76 K HA -0.066 4.254 4.320 0.000 0.000 0.205 76 K C 2.157 178.739 176.600 -0.028 0.000 1.050 76 K CA 0.788 57.046 56.287 -0.048 0.000 0.938 76 K CB -0.025 32.447 32.500 -0.046 0.000 0.718 76 K HN 0.098 nan 8.250 nan 0.000 0.442 77 R N 0.238 120.725 120.500 -0.021 0.000 2.148 77 R HA -0.033 4.307 4.340 0.000 0.000 0.223 77 R C 1.734 178.030 176.300 -0.007 0.000 1.088 77 R CA 0.575 56.669 56.100 -0.010 0.000 0.985 77 R CB -0.054 30.244 30.300 -0.005 0.000 0.880 77 R HN 0.025 nan 8.270 nan 0.000 0.451 78 L N -0.374 120.845 121.223 -0.007 0.000 2.552 78 L HA 0.139 4.479 4.340 0.000 0.000 0.227 78 L C 1.237 178.103 176.870 -0.007 0.000 1.146 78 L CA 1.253 56.092 54.840 -0.002 0.000 0.858 78 L CB -0.259 41.803 42.059 0.006 0.000 0.969 78 L HN 0.454 nan 8.230 nan 0.000 0.451 79 G N -0.657 108.134 108.800 -0.014 0.000 2.143 79 G HA2 -0.284 3.676 3.960 0.000 0.000 0.248 79 G HA3 -0.284 3.676 3.960 0.000 0.000 0.248 79 G C 0.585 175.474 174.900 -0.019 0.000 0.991 79 G CA 0.131 45.222 45.100 -0.015 0.000 0.689 79 G HN 0.274 nan 8.290 nan 0.000 0.522 80 K N 0.951 121.335 120.400 -0.027 0.000 2.800 80 K HA 0.287 4.607 4.320 0.000 0.000 0.185 80 K C -2.618 173.945 176.600 -0.063 0.000 1.082 80 K CA -1.462 54.805 56.287 -0.034 0.000 0.978 80 K CB 2.332 34.819 32.500 -0.021 0.000 1.364 80 K HN 0.305 nan 8.250 nan 0.000 0.592 81 P HA 0.134 nan 4.420 nan 0.000 0.272 81 P C -0.019 177.214 177.300 -0.111 0.000 1.223 81 P CA -0.295 62.750 63.100 -0.092 0.000 0.784 81 P CB 0.996 32.655 31.700 -0.068 0.000 0.923 82 L N 2.051 123.180 121.223 -0.157 0.000 2.334 82 L HA 0.251 4.591 4.340 0.000 0.000 0.277 82 L C 1.381 178.184 176.870 -0.112 0.000 1.075 82 L CA -0.228 54.515 54.840 -0.161 0.000 0.804 82 L CB 0.531 42.435 42.059 -0.258 0.000 1.174 82 L HN 0.301 nan 8.230 nan 0.000 0.438 83 D N 1.440 121.789 120.400 -0.085 0.000 2.366 83 D HA 0.239 4.879 4.640 0.000 0.000 0.205 83 D C 0.305 176.563 176.300 -0.071 0.000 1.022 83 D CA 0.505 54.465 54.000 -0.066 0.000 0.868 83 D CB 1.141 41.912 40.800 -0.047 0.000 0.953 83 D HN 0.583 nan 8.370 nan 0.000 0.514 84 A N 0.363 123.136 122.820 -0.077 0.000 2.608 84 A HA 0.645 4.965 4.320 0.000 0.000 0.292 84 A C -1.767 175.777 177.584 -0.067 0.000 1.066 84 A CA -0.603 51.392 52.037 -0.071 0.000 0.676 84 A CB 1.558 20.522 19.000 -0.060 0.000 1.277 84 A HN 0.061 nan 8.150 nan 0.000 0.413 85 I N 0.579 121.119 120.570 -0.051 0.000 2.686 85 I HA 0.654 4.824 4.170 0.000 0.000 0.295 85 I C -1.615 174.502 176.117 -0.001 0.000 1.114 85 I CA -1.100 60.190 61.300 -0.018 0.000 1.038 85 I CB 1.729 39.715 38.000 -0.023 0.000 1.238 85 I HN 0.544 nan 8.210 nan 0.000 0.420 86 I N 8.577 129.168 120.570 0.035 0.000 2.502 86 I HA 0.342 4.512 4.170 0.000 0.000 0.276 86 I C -2.431 173.681 176.117 -0.009 0.000 1.057 86 I CA -1.789 59.512 61.300 0.002 0.000 1.163 86 I CB 1.026 39.066 38.000 0.066 0.000 1.288 86 I HN 0.283 nan 8.210 nan 0.000 0.479 87 P HA 0.275 nan 4.420 nan 0.000 0.276 87 P C -0.466 176.719 177.300 -0.192 0.000 1.264 87 P CA 0.184 63.237 63.100 -0.079 0.000 0.769 87 P CB 0.479 32.133 31.700 -0.076 0.000 0.840 88 I N 3.295 123.816 120.570 -0.081 0.000 2.362 88 I HA 0.616 4.786 4.170 0.000 0.000 0.289 88 I C 0.782 176.891 176.117 -0.012 0.000 0.994 88 I CA -0.125 61.125 61.300 -0.084 0.000 1.158 88 I CB 1.923 39.987 38.000 0.107 0.000 1.315 88 I HN 0.358 nan 8.210 nan 0.000 0.451 89 G N 4.834 113.589 108.800 -0.074 0.000 2.660 89 G HA2 0.679 4.639 3.960 0.000 0.000 0.294 89 G HA3 0.679 4.639 3.960 0.000 0.000 0.294 89 G C -1.645 173.283 174.900 0.046 0.000 1.369 89 G CA -0.438 44.672 45.100 0.017 0.000 0.912 89 G HN 0.275 nan 8.290 nan 0.000 0.479 90 V N 1.334 121.318 119.914 0.116 0.000 2.407 90 V HA 0.493 4.613 4.120 0.000 0.000 0.291 90 V C -0.398 175.797 176.094 0.169 0.000 1.018 90 V CA -0.497 61.882 62.300 0.131 0.000 0.842 90 V CB 1.237 33.139 31.823 0.131 0.000 0.996 90 V HN 0.575 nan 8.190 nan 0.000 0.426 91 L N 6.047 127.385 121.223 0.192 0.000 2.325 91 L HA 0.617 4.957 4.340 0.000 0.000 0.281 91 L C -0.855 176.253 176.870 0.397 0.000 1.004 91 L CA -0.461 54.556 54.840 0.295 0.000 0.823 91 L CB 1.818 44.025 42.059 0.246 0.000 1.236 91 L HN 0.396 nan 8.230 nan 0.000 0.415 92 I N 2.848 123.575 120.570 0.261 0.000 2.404 92 I HA 0.279 4.449 4.170 0.000 0.000 0.293 92 I C 0.179 176.179 176.117 -0.195 0.000 0.992 92 I CA -1.057 60.251 61.300 0.014 0.000 1.149 92 I CB 1.654 39.647 38.000 -0.012 0.000 1.315 92 I HN 0.468 nan 8.210 nan 0.000 0.446 93 K N 4.161 124.073 120.400 -0.812 0.000 2.447 93 K HA 0.352 4.672 4.320 0.000 0.000 0.281 93 K C 0.352 176.775 176.600 -0.295 0.000 1.031 93 K CA 0.251 56.009 56.287 -0.882 0.000 1.019 93 K CB 0.521 32.415 32.500 -1.010 0.000 0.918 93 K HN 0.816 nan 8.250 nan 0.000 0.476 94 G N 1.555 110.284 108.800 -0.119 0.000 2.945 94 G HA2 0.113 4.073 3.960 0.000 0.000 0.156 94 G HA3 0.113 4.073 3.960 0.000 0.000 0.156 94 G C 0.128 175.003 174.900 -0.042 0.000 1.375 94 G CA -0.275 44.789 45.100 -0.059 0.000 1.039 94 G HN 0.593 nan 8.290 nan 0.000 0.586 95 S N -0.769 114.920 115.700 -0.018 0.000 2.456 95 S HA 0.117 4.587 4.470 0.000 0.000 0.224 95 S C 1.478 176.092 174.600 0.023 0.000 1.035 95 S CA 0.957 59.153 58.200 -0.007 0.000 0.940 95 S CB -0.053 63.139 63.200 -0.013 0.000 0.799 95 S HN 0.919 nan 8.310 nan 0.000 0.508 96 T N -0.421 114.163 114.554 0.050 0.000 2.880 96 T HA 0.379 4.729 4.350 0.000 0.000 0.279 96 T C 0.873 175.662 174.700 0.147 0.000 0.990 96 T CA -0.628 61.526 62.100 0.090 0.000 0.938 96 T CB 0.384 69.305 68.868 0.090 0.000 1.206 96 T HN -0.149 nan 8.240 nan 0.000 0.573 97 M N 0.350 120.066 119.600 0.193 0.000 2.561 97 M HA 0.088 4.568 4.480 0.000 0.000 0.238 97 M C 1.823 178.309 176.300 0.311 0.000 1.131 97 M CA 0.398 55.841 55.300 0.237 0.000 1.046 97 M CB -1.884 30.919 32.600 0.338 0.000 1.532 97 M HN 0.808 nan 8.290 nan 0.000 0.497 98 H N 0.063 119.255 119.070 0.203 0.000 2.321 98 H HA -0.259 4.297 4.556 0.000 0.000 0.295 98 H C 1.895 177.337 175.328 0.190 0.000 1.102 98 H CA 2.243 58.401 56.048 0.183 0.000 1.266 98 H CB -0.253 29.567 29.762 0.096 0.000 1.363 98 H HN 0.349 nan 8.280 nan 0.000 0.492 99 F N 1.839 121.839 119.950 0.084 0.000 2.043 99 F HA -0.241 4.286 4.527 0.000 0.000 0.297 99 F C 2.382 178.150 175.800 -0.054 0.000 1.121 99 F CA 2.235 60.243 58.000 0.014 0.000 1.199 99 F CB -0.391 38.628 39.000 0.032 0.000 0.968 99 F HN 0.151 nan 8.300 nan 0.000 0.478 100 E N -0.612 119.525 120.200 -0.105 0.000 2.085 100 E HA -0.238 4.112 4.350 0.000 0.000 0.194 100 E C 1.969 178.314 176.600 -0.425 0.000 0.994 100 E CA 2.177 58.363 56.400 -0.356 0.000 0.801 100 E CB -0.620 28.840 29.700 -0.400 0.000 0.743 100 E HN 0.619 nan 8.360 nan 0.000 0.453 101 Y N -0.474 119.771 120.300 -0.092 0.000 2.365 101 Y HA -0.023 4.527 4.550 0.000 0.000 0.293 101 Y C 1.957 177.817 175.900 -0.067 0.000 1.119 101 Y CA 0.307 58.368 58.100 -0.065 0.000 1.203 101 Y CB -0.031 38.408 38.460 -0.035 0.000 1.026 101 Y HN 0.050 nan 8.280 nan 0.000 0.549 102 I N -1.233 119.312 120.570 -0.042 0.000 2.202 102 I HA -0.276 3.894 4.170 0.000 0.000 0.242 102 I C 2.303 178.391 176.117 -0.049 0.000 1.091 102 I CA 0.980 62.274 61.300 -0.011 0.000 1.368 102 I CB -1.472 36.440 38.000 -0.147 0.000 1.058 102 I HN 0.262 nan 8.210 nan 0.000 0.410 103 C N 0.833 119.999 119.300 -0.222 0.000 2.413 103 C HA -0.213 4.247 4.460 0.000 0.000 0.276 103 C C 2.660 177.601 174.990 -0.081 0.000 1.248 103 C CA 1.209 60.092 59.018 -0.225 0.000 1.742 103 C CB -0.917 26.506 27.740 -0.527 0.000 2.017 103 C HN 0.538 nan 8.230 nan 0.000 0.481 104 D N 1.004 121.365 120.400 -0.066 0.000 2.078 104 D HA -0.110 4.530 4.640 0.000 0.000 0.193 104 D C 2.334 178.723 176.300 0.149 0.000 0.990 104 D CA 2.274 56.305 54.000 0.051 0.000 0.827 104 D CB -0.237 40.583 40.800 0.033 0.000 0.975 104 D HN 0.547 nan 8.370 nan 0.000 0.451 105 S N -1.445 114.309 115.700 0.091 0.000 2.428 105 S HA -0.089 4.381 4.470 0.000 0.000 0.230 105 S C 2.040 176.632 174.600 -0.013 0.000 1.014 105 S CA 1.450 59.679 58.200 0.048 0.000 0.957 105 S CB -0.658 62.569 63.200 0.045 0.000 0.784 105 S HN 0.199 nan 8.310 nan 0.000 0.499 106 T N 2.415 116.954 114.554 -0.025 0.000 2.737 106 T HA -0.055 4.295 4.350 0.000 0.000 0.265 106 T C 2.003 176.739 174.700 0.060 0.000 1.038 106 T CA 1.896 63.977 62.100 -0.032 0.000 1.144 106 T CB -0.989 67.879 68.868 -0.002 0.000 0.866 106 T HN 0.557 nan 8.240 nan 0.000 0.434 107 T N 1.009 115.610 114.554 0.080 0.000 2.684 107 T HA -0.133 4.217 4.350 0.000 0.000 0.267 107 T C 1.776 176.381 174.700 -0.159 0.000 1.036 107 T CA 1.558 63.625 62.100 -0.054 0.000 1.148 107 T CB -0.463 68.250 68.868 -0.258 0.000 0.863 107 T HN 0.521 nan 8.240 nan 0.000 0.436 108 H N 0.358 119.374 119.070 -0.090 0.000 2.353 108 H HA -0.037 4.519 4.556 0.000 0.000 0.300 108 H C 2.561 177.861 175.328 -0.047 0.000 1.090 108 H CA 1.559 57.562 56.048 -0.075 0.000 1.327 108 H CB -0.065 29.660 29.762 -0.061 0.000 1.383 108 H HN 0.171 nan 8.280 nan 0.000 0.508 109 Q N 0.560 120.405 119.800 0.075 0.000 2.123 109 Q HA -0.040 4.301 4.340 0.000 0.000 0.199 109 Q C 2.089 178.110 176.000 0.035 0.000 0.966 109 Q CA 1.059 56.880 55.803 0.031 0.000 0.845 109 Q CB -0.222 28.496 28.738 -0.032 0.000 0.907 109 Q HN 0.484 nan 8.270 nan 0.000 0.439 110 L N -0.421 120.825 121.223 0.037 0.000 2.083 110 L HA -0.161 4.179 4.340 0.000 0.000 0.209 110 L C 2.326 179.221 176.870 0.041 0.000 1.083 110 L CA 1.156 56.029 54.840 0.055 0.000 0.752 110 L CB -0.480 41.658 42.059 0.132 0.000 0.899 110 L HN 0.369 nan 8.230 nan 0.000 0.433 111 M N 0.454 120.058 119.600 0.006 0.000 2.067 111 M HA -0.218 4.262 4.480 0.000 0.000 0.260 111 M C 2.118 178.504 176.300 0.143 0.000 1.069 111 M CA 1.914 57.225 55.300 0.019 0.000 1.117 111 M CB -0.319 32.243 32.600 -0.064 0.000 1.334 111 M HN -0.100 nan 8.290 nan 0.000 0.407 112 K N -0.497 119.981 120.400 0.130 0.000 2.209 112 K HA -0.122 4.198 4.320 0.000 0.000 0.204 112 K C 1.805 178.527 176.600 0.203 0.000 1.048 112 K CA 1.074 57.470 56.287 0.182 0.000 0.940 112 K CB -0.398 32.153 32.500 0.084 0.000 0.729 112 K HN 0.278 nan 8.250 nan 0.000 0.451 113 L N 1.680 122.971 121.223 0.114 0.000 2.201 113 L HA -0.147 4.193 4.340 0.000 0.000 0.212 113 L C 1.536 178.423 176.870 0.028 0.000 1.105 113 L CA 1.422 56.304 54.840 0.069 0.000 0.775 113 L CB -0.428 41.655 42.059 0.040 0.000 0.913 113 L HN 0.211 nan 8.230 nan 0.000 0.440 114 N N -0.600 118.089 118.700 -0.018 0.000 2.061 114 N HA -0.239 4.501 4.740 0.000 0.000 0.193 114 N C 1.731 177.073 175.510 -0.281 0.000 1.030 114 N CA 1.976 54.892 53.050 -0.223 0.000 0.856 114 N CB -0.333 37.883 38.487 -0.452 0.000 1.023 114 N HN 0.374 nan 8.380 nan 0.000 0.424 115 F N 1.271 121.201 119.950 -0.034 0.000 2.512 115 F HA 0.126 4.653 4.527 0.000 0.000 0.296 115 F C 2.313 178.098 175.800 -0.025 0.000 1.110 115 F CA 0.371 58.350 58.000 -0.034 0.000 1.446 115 F CB -0.018 38.962 39.000 -0.034 0.000 1.092 115 F HN -0.019 nan 8.300 nan 0.000 0.554 116 E N 0.081 120.370 120.200 0.149 0.000 2.190 116 E HA 0.015 4.365 4.350 0.000 0.000 0.191 116 E C 2.120 178.743 176.600 0.039 0.000 0.978 116 E CA 0.538 56.989 56.400 0.086 0.000 0.839 116 E CB 0.016 29.765 29.700 0.081 0.000 0.787 116 E HN 0.406 nan 8.360 nan 0.000 0.473 117 L N -0.504 120.726 121.223 0.012 0.000 2.249 117 L HA 0.117 4.457 4.340 0.000 0.000 0.207 117 L C 1.595 178.444 176.870 -0.035 0.000 1.090 117 L CA 0.703 55.533 54.840 -0.018 0.000 0.802 117 L CB -0.036 42.003 42.059 -0.034 0.000 0.947 117 L HN 0.298 nan 8.230 nan 0.000 0.453 118 G N 1.406 110.176 108.800 -0.050 0.000 2.143 118 G HA2 -0.282 3.678 3.960 0.000 0.000 0.249 118 G HA3 -0.282 3.678 3.960 0.000 0.000 0.249 118 G C 0.204 175.051 174.900 -0.087 0.000 0.981 118 G CA 0.520 45.581 45.100 -0.065 0.000 0.665 118 G HN 0.464 nan 8.290 nan 0.000 0.528 119 I N -3.057 117.453 120.570 -0.099 0.000 2.892 119 I HA 0.793 4.963 4.170 0.000 0.000 0.306 119 I C -2.630 173.412 176.117 -0.124 0.000 1.078 119 I CA -3.439 57.800 61.300 -0.101 0.000 1.032 119 I CB 1.930 39.877 38.000 -0.089 0.000 1.229 119 I HN -0.167 nan 8.210 nan 0.000 0.435 120 P HA 0.114 nan 4.420 nan 0.000 0.264 120 P C -0.867 176.378 177.300 -0.092 0.000 1.193 120 P CA -0.005 63.025 63.100 -0.116 0.000 0.763 120 P CB 0.674 32.321 31.700 -0.089 0.000 0.810 121 V N 5.740 125.600 119.914 -0.091 0.000 2.350 121 V HA 0.264 4.384 4.120 0.000 0.000 0.285 121 V C 0.131 176.199 176.094 -0.045 0.000 1.014 121 V CA -0.575 61.690 62.300 -0.058 0.000 0.831 121 V CB 1.246 33.044 31.823 -0.042 0.000 1.000 121 V HN 0.380 nan 8.190 nan 0.000 0.433 122 I N 4.848 125.387 120.570 -0.053 0.000 2.315 122 I HA 0.267 4.437 4.170 0.000 0.000 0.291 122 I C 0.010 176.034 176.117 -0.155 0.000 1.006 122 I CA -0.493 60.768 61.300 -0.066 0.000 1.265 122 I CB 0.945 38.919 38.000 -0.044 0.000 1.387 122 I HN 0.526 nan 8.210 nan 0.000 0.475 123 F N 5.987 125.764 119.950 -0.289 0.000 2.506 123 F HA 0.342 4.869 4.527 0.000 0.000 0.369 123 F C 1.126 176.444 175.800 -0.803 0.000 1.114 123 F CA -0.253 57.523 58.000 -0.374 0.000 1.121 123 F CB 0.393 39.260 39.000 -0.221 0.000 1.104 123 F HN 0.539 nan 8.300 nan 0.000 0.564 124 G N 5.674 113.668 108.800 -1.343 0.000 4.222 124 G HA2 0.403 4.363 3.960 0.000 0.000 0.301 124 G HA3 0.403 4.363 3.960 0.000 0.000 0.301 124 G C -1.055 173.010 174.900 -1.393 0.000 1.171 124 G CA -0.194 43.611 45.100 -2.158 0.000 0.937 124 G HN 0.424 nan 8.290 nan 0.000 0.557 125 V N 1.768 120.839 119.914 -1.405 0.000 2.370 125 V HA 0.376 4.496 4.120 0.000 0.000 0.283 125 V C 0.155 176.028 176.094 -0.368 0.000 1.023 125 V CA -0.714 61.103 62.300 -0.804 0.000 0.857 125 V CB 1.578 32.910 31.823 -0.819 0.000 0.985 125 V HN 0.214 nan 8.190 nan 0.000 0.443 126 L N 5.020 126.220 121.223 -0.038 0.000 2.305 126 L HA 0.467 4.807 4.340 0.000 0.000 0.281 126 L C 0.553 177.503 176.870 0.134 0.000 1.085 126 L CA -0.084 54.813 54.840 0.096 0.000 0.813 126 L CB 1.443 43.567 42.059 0.109 0.000 1.157 126 L HN 0.797 nan 8.230 nan 0.000 0.436 127 T N -0.683 113.987 114.554 0.194 0.000 3.155 127 T HA 0.469 4.819 4.350 0.000 0.000 0.384 127 T C -0.302 174.619 174.700 0.368 0.000 1.351 127 T CA -0.673 61.617 62.100 0.317 0.000 1.198 127 T CB 0.122 69.124 68.868 0.223 0.000 1.106 127 T HN 0.449 nan 8.240 nan 0.000 0.564 128 C N 2.309 121.785 119.300 0.293 0.000 2.486 128 C HA 0.561 5.021 4.460 0.000 0.000 0.348 128 C C 1.832 176.747 174.990 -0.125 0.000 1.203 128 C CA -0.931 58.139 59.018 0.087 0.000 1.911 128 C CB 0.883 28.645 27.740 0.037 0.000 2.340 128 C HN 0.910 nan 8.230 nan 0.000 0.511 129 L N 0.867 122.010 121.223 -0.133 0.000 2.354 129 L HA 0.128 4.468 4.340 0.000 0.000 0.212 129 L C 1.157 177.925 176.870 -0.169 0.000 1.091 129 L CA 0.923 55.629 54.840 -0.224 0.000 0.828 129 L CB -0.325 41.654 42.059 -0.133 0.000 0.973 129 L HN 0.935 nan 8.230 nan 0.000 0.461 130 T N -6.118 108.376 114.554 -0.099 0.000 2.901 130 T HA 0.245 4.595 4.350 0.000 0.000 0.293 130 T C 0.312 174.985 174.700 -0.045 0.000 1.084 130 T CA -0.808 61.250 62.100 -0.070 0.000 1.008 130 T CB 2.032 70.871 68.868 -0.049 0.000 1.170 130 T HN -0.124 nan 8.240 nan 0.000 0.509 131 D N 0.685 121.066 120.400 -0.033 0.000 2.117 131 D HA -0.109 4.531 4.640 0.000 0.000 0.197 131 D C 1.688 177.979 176.300 -0.014 0.000 0.987 131 D CA 1.344 55.335 54.000 -0.015 0.000 0.829 131 D CB 0.153 40.948 40.800 -0.008 0.000 0.961 131 D HN 0.748 nan 8.370 nan 0.000 0.460 132 E N 0.881 121.070 120.200 -0.018 0.000 2.097 132 E HA -0.235 4.115 4.350 0.000 0.000 0.196 132 E C 2.214 178.801 176.600 -0.022 0.000 1.000 132 E CA 1.079 57.469 56.400 -0.017 0.000 0.804 132 E CB -0.078 29.613 29.700 -0.015 0.000 0.740 132 E HN 0.367 nan 8.360 nan 0.000 0.454 133 Q N -0.167 119.618 119.800 -0.024 0.000 2.084 133 Q HA -0.128 4.212 4.340 0.000 0.000 0.202 133 Q C 2.220 178.192 176.000 -0.047 0.000 0.978 133 Q CA 1.309 57.094 55.803 -0.030 0.000 0.844 133 Q CB -0.121 28.604 28.738 -0.022 0.000 0.898 133 Q HN 0.277 nan 8.270 nan 0.000 0.426 134 A N 1.055 123.856 122.820 -0.032 0.000 1.930 134 A HA -0.203 4.117 4.320 0.000 0.000 0.217 134 A C 1.769 179.324 177.584 -0.048 0.000 1.175 134 A CA 1.302 53.320 52.037 -0.032 0.000 0.627 134 A CB -0.274 18.732 19.000 0.009 0.000 0.815 134 A HN 0.318 nan 8.150 nan 0.000 0.443 135 E N -0.155 120.025 120.200 -0.035 0.000 2.072 135 E HA -0.069 4.281 4.350 0.000 0.000 0.191 135 E C 2.310 178.879 176.600 -0.051 0.000 0.985 135 E CA 0.871 57.251 56.400 -0.034 0.000 0.801 135 E CB -0.273 29.416 29.700 -0.019 0.000 0.750 135 E HN 0.603 nan 8.360 nan 0.000 0.452 136 A N 1.373 124.161 122.820 -0.053 0.000 1.933 136 A HA -0.142 4.178 4.320 0.000 0.000 0.218 136 A C 1.969 179.494 177.584 -0.099 0.000 1.175 136 A CA 1.154 53.159 52.037 -0.053 0.000 0.628 136 A CB -0.289 18.691 19.000 -0.033 0.000 0.814 136 A HN 0.029 nan 8.150 nan 0.000 0.444 137 R N -0.876 119.519 120.500 -0.175 0.000 2.319 137 R HA 0.277 4.617 4.340 0.000 0.000 0.204 137 R C 1.142 177.259 176.300 -0.305 0.000 0.954 137 R CA 0.543 56.421 56.100 -0.370 0.000 1.066 137 R CB -0.007 29.917 30.300 -0.626 0.000 0.991 137 R HN 0.459 nan 8.270 nan 0.000 0.486 138 A N -0.798 121.918 122.820 -0.173 0.000 2.508 138 A HA 0.377 4.697 4.320 0.000 0.000 0.250 138 A C 1.211 178.738 177.584 -0.096 0.000 1.208 138 A CA 0.299 52.253 52.037 -0.138 0.000 0.960 138 A CB 0.496 19.444 19.000 -0.086 0.000 1.099 138 A HN 0.273 nan 8.150 nan 0.000 0.542 139 G N -0.416 108.337 108.800 -0.078 0.000 2.143 139 G HA2 -0.255 3.705 3.960 0.000 0.000 0.249 139 G HA3 -0.255 3.705 3.960 0.000 0.000 0.249 139 G C 0.744 175.629 174.900 -0.025 0.000 0.981 139 G CA 0.522 45.599 45.100 -0.039 0.000 0.665 139 G HN 0.466 nan 8.290 nan 0.000 0.528 140 L N 0.098 121.303 121.223 -0.029 0.000 2.492 140 L HA 0.264 4.604 4.340 0.000 0.000 0.223 140 L C 1.044 177.907 176.870 -0.012 0.000 1.132 140 L CA 0.255 55.084 54.840 -0.019 0.000 0.850 140 L CB -0.076 41.972 42.059 -0.019 0.000 0.966 140 L HN 0.202 nan 8.230 nan 0.000 0.454 141 I N 0.035 120.598 120.570 -0.011 0.000 2.331 141 I HA 0.063 4.233 4.170 0.000 0.000 0.292 141 I C 1.208 177.326 176.117 0.001 0.000 0.998 141 I CA 0.020 61.318 61.300 -0.005 0.000 1.267 141 I CB 1.437 39.434 38.000 -0.005 0.000 1.386 141 I HN 0.008 nan 8.210 nan 0.000 0.476 142 E N 5.635 125.836 120.200 0.002 0.000 2.021 142 E HA -0.149 4.201 4.350 0.000 0.000 0.200 142 E C 1.470 178.076 176.600 0.009 0.000 1.015 142 E CA 1.825 58.228 56.400 0.005 0.000 0.824 142 E CB -0.131 29.571 29.700 0.004 0.000 0.762 142 E HN 0.789 nan 8.360 nan 0.000 0.454 143 G N 0.033 108.839 108.800 0.010 0.000 4.084 143 G HA2 0.228 4.188 3.960 0.000 0.000 0.293 143 G HA3 0.228 4.188 3.960 0.000 0.000 0.293 143 G C -0.568 174.343 174.900 0.018 0.000 1.303 143 G CA -0.319 44.789 45.100 0.013 0.000 1.289 143 G HN 0.036 nan 8.290 nan 0.000 0.609 144 K N 0.755 121.169 120.400 0.022 0.000 2.619 144 K HA 0.469 4.789 4.320 0.000 0.000 0.251 144 K C 0.480 177.106 176.600 0.043 0.000 0.987 144 K CA -0.683 55.621 56.287 0.029 0.000 0.844 144 K CB 1.065 33.575 32.500 0.018 0.000 1.237 144 K HN 0.238 nan 8.250 nan 0.000 0.447 145 M N 1.497 121.140 119.600 0.072 0.000 7.319 145 M HA -0.326 4.154 4.480 0.000 0.000 0.218 145 M C -0.326 176.070 176.300 0.160 0.000 0.480 145 M CA 1.363 56.741 55.300 0.130 0.000 1.311 145 M CB -1.047 31.614 32.600 0.101 0.000 0.421 145 M HN 0.913 nan 8.290 nan 0.000 0.206 146 H N -0.008 119.089 119.070 0.045 0.000 2.949 146 H HA 0.516 5.072 4.556 0.000 0.000 0.356 146 H C -1.123 174.231 175.328 0.042 0.000 1.212 146 H CA -0.996 55.061 56.048 0.016 0.000 1.136 146 H CB 0.882 30.630 29.762 -0.022 0.000 1.869 146 H HN 0.664 nan 8.280 nan 0.000 0.556 147 N N 0.779 119.439 118.700 -0.066 0.000 2.431 147 N HA -0.013 4.727 4.740 0.000 0.000 0.265 147 N C 0.738 176.076 175.510 -0.286 0.000 1.184 147 N CA 0.240 53.189 53.050 -0.169 0.000 0.943 147 N CB -0.136 38.291 38.487 -0.100 0.000 1.080 147 N HN 0.569 nan 8.380 nan 0.000 0.477 148 H N 2.079 120.743 119.070 -0.678 0.000 2.491 148 H HA -0.066 4.491 4.556 0.000 0.000 0.290 148 H C 1.519 175.993 175.328 -1.423 0.000 1.050 148 H CA 0.814 56.331 56.048 -0.885 0.000 1.309 148 H CB 0.424 29.719 29.762 -0.777 0.000 1.392 148 H HN 0.698 nan 8.280 nan 0.000 0.554 149 G N 1.071 109.230 108.800 -1.067 0.000 2.442 149 G HA2 -0.264 3.696 3.960 0.000 0.000 0.219 149 G HA3 -0.264 3.696 3.960 0.000 0.000 0.219 149 G C 1.466 176.199 174.900 -0.278 0.000 1.141 149 G CA 0.671 45.340 45.100 -0.718 0.000 0.763 149 G HN 0.460 nan 8.290 nan 0.000 0.554 150 E N 0.556 120.640 120.200 -0.193 0.000 2.051 150 E HA -0.123 4.227 4.350 0.000 0.000 0.192 150 E C 2.152 178.754 176.600 0.003 0.000 0.991 150 E CA 1.101 57.485 56.400 -0.027 0.000 0.799 150 E CB -0.091 29.622 29.700 0.022 0.000 0.748 150 E HN 0.305 nan 8.360 nan 0.000 0.449 151 D N 0.009 120.362 120.400 -0.078 0.000 2.149 151 D HA -0.177 4.463 4.640 0.000 0.000 0.198 151 D C 1.649 178.032 176.300 0.138 0.000 0.990 151 D CA 0.830 54.833 54.000 0.004 0.000 0.839 151 D CB -0.261 40.519 40.800 -0.034 0.000 0.948 151 D HN 0.342 nan 8.370 nan 0.000 0.460 152 W N 1.234 122.564 121.300 0.051 0.000 2.388 152 W HA 0.108 4.768 4.660 0.000 0.000 0.294 152 W C 2.518 179.034 176.519 -0.006 0.000 1.212 152 W CA 0.725 58.086 57.345 0.027 0.000 1.271 152 W CB -1.439 28.041 29.460 0.034 0.000 1.126 152 W HN 0.011 nan 8.180 nan 0.000 0.535 153 G N 0.430 109.351 108.800 0.203 0.000 2.402 153 G HA2 -0.096 3.864 3.960 0.000 0.000 0.216 153 G HA3 -0.096 3.864 3.960 0.000 0.000 0.216 153 G C 1.819 176.683 174.900 -0.060 0.000 1.162 153 G CA 1.695 46.852 45.100 0.095 0.000 0.777 153 G HN 0.230 nan 8.290 nan 0.000 0.539 154 A N 1.287 124.066 122.820 -0.068 0.000 1.877 154 A HA 0.258 4.578 4.320 0.000 0.000 0.216 154 A C 2.832 180.241 177.584 -0.292 0.000 1.186 154 A CA 2.303 54.146 52.037 -0.324 0.000 0.620 154 A CB -0.875 18.128 19.000 0.004 0.000 0.822 154 A HN 0.774 nan 8.150 nan 0.000 0.443 155 A N -0.080 122.691 122.820 -0.082 0.000 1.883 155 A HA 0.118 4.438 4.320 0.000 0.000 0.217 155 A C 2.533 180.046 177.584 -0.118 0.000 1.186 155 A CA 2.299 54.298 52.037 -0.064 0.000 0.624 155 A CB -1.124 17.912 19.000 0.060 0.000 0.822 155 A HN 1.110 nan 8.150 nan 0.000 0.444 156 A N -0.567 122.203 122.820 -0.083 0.000 1.883 156 A HA -0.060 4.260 4.320 0.000 0.000 0.217 156 A C 2.261 179.755 177.584 -0.150 0.000 1.186 156 A CA 1.994 53.980 52.037 -0.087 0.000 0.624 156 A CB -1.074 17.905 19.000 -0.034 0.000 0.822 156 A HN 0.432 nan 8.150 nan 0.000 0.444 157 V N 0.006 119.780 119.914 -0.235 0.000 2.295 157 V HA -0.288 3.832 4.120 0.000 0.000 0.246 157 V C 2.569 178.466 176.094 -0.328 0.000 1.049 157 V CA 2.430 64.570 62.300 -0.267 0.000 1.024 157 V CB -0.747 30.826 31.823 -0.417 0.000 0.648 157 V HN 0.804 nan 8.190 nan 0.000 0.447 158 E N -0.317 119.577 120.200 -0.509 0.000 2.031 158 E HA -0.242 4.109 4.350 0.000 0.000 0.193 158 E C 2.258 178.599 176.600 -0.431 0.000 0.994 158 E CA 1.478 57.399 56.400 -0.799 0.000 0.800 158 E CB -0.108 29.040 29.700 -0.920 0.000 0.752 158 E HN 0.352 nan 8.360 nan 0.000 0.447 159 M N 0.166 119.627 119.600 -0.231 0.000 2.358 159 M HA -0.070 4.410 4.480 0.000 0.000 0.264 159 M C 2.133 178.413 176.300 -0.033 0.000 1.064 159 M CA 1.162 56.424 55.300 -0.064 0.000 1.093 159 M CB -0.693 31.876 32.600 -0.052 0.000 1.401 159 M HN 0.247 nan 8.290 nan 0.000 0.440 160 A N -1.099 121.667 122.820 -0.090 0.000 2.132 160 A HA 0.035 4.355 4.320 0.000 0.000 0.213 160 A C 2.087 179.646 177.584 -0.043 0.000 1.154 160 A CA 1.243 53.245 52.037 -0.057 0.000 0.753 160 A CB -0.262 18.699 19.000 -0.065 0.000 0.826 160 A HN 0.433 nan 8.150 nan 0.000 0.469 161 T N -1.477 113.026 114.554 -0.086 0.000 3.058 161 T HA 0.074 4.424 4.350 0.000 0.000 0.247 161 T C 1.824 176.464 174.700 -0.098 0.000 0.987 161 T CA 0.725 62.786 62.100 -0.063 0.000 1.062 161 T CB 0.032 68.879 68.868 -0.035 0.000 1.048 161 T HN 0.456 nan 8.240 nan 0.000 0.468 162 K N 0.755 121.011 120.400 -0.240 0.000 2.160 162 K HA -0.076 4.244 4.320 0.000 0.000 0.206 162 K C 0.580 176.862 176.600 -0.530 0.000 1.047 162 K CA 1.570 57.587 56.287 -0.449 0.000 0.930 162 K CB -0.197 31.841 32.500 -0.771 0.000 0.720 162 K HN 0.350 nan 8.250 nan 0.000 0.450 163 F N 0.674 120.599 119.950 -0.041 0.000 2.639 163 F HA 0.222 4.749 4.527 0.000 0.000 0.302 163 F C 0.353 176.141 175.800 -0.021 0.000 1.097 163 F CA -1.166 56.817 58.000 -0.028 0.000 1.294 163 F CB 0.081 39.057 39.000 -0.040 0.000 1.027 163 F HN -0.108 nan 8.300 nan 0.000 0.550 164 N N 0.000 118.752 118.700 0.086 0.000 1.763 164 N HA 0.000 4.740 4.740 0.000 0.000 0.220 164 N CA 0.000 53.084 53.050 0.057 0.000 0.885 164 N CB 0.000 38.503 38.487 0.027 0.000 1.341 164 N HN 0.000 nan 8.380 nan 0.000 0.667