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_K 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 0.000 176.505 176.600 -0.159 0.000 0.988 12 K CA 0.000 56.159 56.287 -0.213 0.000 0.838 12 K CB 0.000 32.354 32.500 -0.243 0.000 1.064 13 Y N 1.659 122.114 120.300 0.258 0.000 2.359 13 Y HA 0.126 4.676 4.550 0.000 0.000 0.330 13 Y C 0.641 176.690 175.900 0.250 0.000 1.143 13 Y CA -0.329 57.889 58.100 0.197 0.000 1.318 13 Y CB 0.552 39.051 38.460 0.065 0.000 1.234 13 Y HN -0.048 nan 8.280 nan 0.000 0.522 14 D N 1.964 122.529 120.400 0.274 0.000 2.280 14 D HA 0.224 4.864 4.640 0.000 0.000 0.236 14 D C 0.437 176.832 176.300 0.158 0.000 1.082 14 D CA -0.113 54.000 54.000 0.187 0.000 0.834 14 D CB 1.677 42.540 40.800 0.106 0.000 1.100 14 D HN 0.898 nan 8.370 nan 0.000 0.486 15 G N 1.413 110.314 108.800 0.167 0.000 3.192 15 G HA2 -0.089 3.871 3.960 0.000 0.000 0.239 15 G HA3 -0.089 3.871 3.960 0.000 0.000 0.239 15 G C 1.342 176.291 174.900 0.081 0.000 1.084 15 G CA 0.327 45.494 45.100 0.113 0.000 0.784 15 G HN 0.488 nan 8.290 nan 0.000 0.540 16 S N 0.766 116.512 115.700 0.077 0.000 2.419 16 S HA -0.078 4.393 4.470 0.000 0.000 0.235 16 S C 1.783 176.406 174.600 0.038 0.000 1.019 16 S CA 1.161 59.393 58.200 0.054 0.000 0.982 16 S CB -0.109 63.118 63.200 0.046 0.000 0.789 16 S HN 0.346 nan 8.310 nan 0.000 0.490 17 K N 0.263 120.683 120.400 0.034 0.000 2.358 17 K HA 0.395 4.715 4.320 0.000 0.000 0.197 17 K C -0.120 176.489 176.600 0.014 0.000 1.025 17 K CA -0.144 56.156 56.287 0.022 0.000 1.104 17 K CB 0.181 32.692 32.500 0.020 0.000 0.855 17 K HN 0.373 nan 8.250 nan 0.000 0.531 18 L N 0.843 122.076 121.223 0.017 0.000 2.379 18 L HA 0.398 4.738 4.340 0.000 0.000 0.269 18 L C 0.036 176.906 176.870 -0.000 0.000 1.084 18 L CA -0.850 53.992 54.840 0.003 0.000 0.802 18 L CB 1.168 43.227 42.059 0.001 0.000 1.175 18 L HN -0.029 nan 8.230 nan 0.000 0.448 19 R N 2.852 123.342 120.500 -0.017 0.000 2.388 19 R HA 0.518 4.858 4.340 0.000 0.000 0.314 19 R C -1.384 174.891 176.300 -0.042 0.000 0.959 19 R CA -0.574 55.511 56.100 -0.025 0.000 0.851 19 R CB 0.904 31.181 30.300 -0.038 0.000 1.168 19 R HN 0.440 nan 8.270 nan 0.000 0.472 20 I N 3.517 124.075 120.570 -0.021 0.000 2.378 20 I HA 0.392 4.562 4.170 0.000 0.000 0.291 20 I C 0.681 176.794 176.117 -0.007 0.000 0.992 20 I CA -0.639 60.648 61.300 -0.021 0.000 1.154 20 I CB 1.430 39.435 38.000 0.008 0.000 1.315 20 I HN 0.722 nan 8.210 nan 0.000 0.448 21 G N 6.494 115.268 108.800 -0.044 0.000 2.371 21 G HA2 0.741 4.701 3.960 0.000 0.000 0.326 21 G HA3 0.741 4.701 3.960 0.000 0.000 0.326 21 G C -0.701 174.305 174.900 0.178 0.000 1.127 21 G CA -0.428 44.689 45.100 0.027 0.000 0.885 21 G HN 0.498 nan 8.290 nan 0.000 0.477 22 I N 1.393 122.148 120.570 0.308 0.000 2.418 22 I HA 0.292 4.462 4.170 0.000 0.000 0.287 22 I C -0.993 175.263 176.117 0.232 0.000 1.008 22 I CA -0.669 60.778 61.300 0.245 0.000 1.104 22 I CB 2.163 40.286 38.000 0.206 0.000 1.264 22 I HN 0.212 nan 8.210 nan 0.000 0.438 23 L N 8.070 129.387 121.223 0.158 0.000 2.316 23 L HA 0.478 4.818 4.340 0.000 0.000 0.280 23 L C -0.641 176.229 176.870 -0.000 0.000 1.006 23 L CA -0.086 54.741 54.840 -0.023 0.000 0.836 23 L CB 0.533 42.600 42.059 0.013 0.000 1.221 23 L HN 0.631 nan 8.230 nan 0.000 0.418 24 H N 3.552 122.601 119.070 -0.036 0.000 2.529 24 H HA 0.907 5.463 4.556 0.000 0.000 0.348 24 H C -0.284 175.034 175.328 -0.018 0.000 1.152 24 H CA -0.510 55.529 56.048 -0.014 0.000 1.202 24 H CB 1.102 30.871 29.762 0.013 0.000 1.562 24 H HN 0.684 nan 8.280 nan 0.000 0.515 25 A N 2.148 125.066 122.820 0.163 0.000 2.327 25 A HA 0.305 4.625 4.320 0.000 0.000 0.255 25 A C 0.883 178.576 177.584 0.181 0.000 1.099 25 A CA -0.617 51.502 52.037 0.138 0.000 0.801 25 A CB 0.327 19.441 19.000 0.190 0.000 1.062 25 A HN 0.935 nan 8.150 nan 0.000 0.496 26 R N -1.104 119.413 120.500 0.029 0.000 2.404 26 R HA 0.056 4.396 4.340 0.000 0.000 0.237 26 R C -0.840 175.373 176.300 -0.145 0.000 0.907 26 R CA -0.188 55.868 56.100 -0.074 0.000 1.063 26 R CB 0.284 30.457 30.300 -0.212 0.000 1.134 26 R HN 0.778 nan 8.270 nan 0.000 0.529 27 W N 2.558 123.905 121.300 0.078 0.000 2.190 27 W HA 0.127 4.787 4.660 -0.000 0.000 0.330 27 W C 0.454 177.010 176.519 0.061 0.000 1.299 27 W CA -0.102 57.283 57.345 0.067 0.000 1.215 27 W CB 0.378 29.885 29.460 0.078 0.000 1.147 27 W HN 0.100 nan 8.180 nan 0.000 0.563 28 N N 1.615 120.498 118.700 0.307 0.000 2.727 28 N HA -0.240 4.500 4.740 0.000 0.000 0.251 28 N C 1.054 176.627 175.510 0.104 0.000 1.040 28 N CA 0.739 53.894 53.050 0.175 0.000 0.712 28 N CB -0.950 37.633 38.487 0.160 0.000 0.912 28 N HN 0.445 nan 8.380 nan 0.000 0.545 29 R N 1.585 122.128 120.500 0.072 0.000 2.091 29 R HA -0.063 4.277 4.340 0.000 0.000 0.238 29 R C 2.087 178.385 176.300 -0.002 0.000 1.136 29 R CA 2.145 58.258 56.100 0.021 0.000 0.959 29 R CB -0.159 30.142 30.300 0.001 0.000 0.856 29 R HN 0.529 nan 8.270 nan 0.000 0.437 30 K N -0.156 120.251 120.400 0.012 0.000 2.032 30 K HA -0.138 4.182 4.320 0.000 0.000 0.209 30 K C 1.899 178.496 176.600 -0.004 0.000 1.048 30 K CA 2.021 58.309 56.287 0.001 0.000 0.927 30 K CB -0.182 32.324 32.500 0.010 0.000 0.712 30 K HN 0.225 nan 8.250 nan 0.000 0.441 31 I N 0.959 121.536 120.570 0.011 0.000 2.353 31 I HA -0.245 3.926 4.170 0.000 0.000 0.248 31 I C 2.141 178.262 176.117 0.006 0.000 1.119 31 I CA 0.468 61.775 61.300 0.010 0.000 1.417 31 I CB -0.208 37.808 38.000 0.027 0.000 1.078 31 I HN 0.167 nan 8.210 nan 0.000 0.421 32 I N 1.031 121.604 120.570 0.005 0.000 2.163 32 I HA -0.306 3.864 4.170 0.000 0.000 0.243 32 I C 2.178 178.225 176.117 -0.116 0.000 1.085 32 I CA 1.835 63.114 61.300 -0.034 0.000 1.347 32 I CB -1.183 36.788 38.000 -0.048 0.000 1.044 32 I HN 0.274 nan 8.210 nan 0.000 0.408 33 D N 0.981 121.306 120.400 -0.124 0.000 2.123 33 D HA -0.136 4.504 4.640 0.000 0.000 0.196 33 D C 2.247 178.504 176.300 -0.072 0.000 0.992 33 D CA 1.612 55.536 54.000 -0.127 0.000 0.833 33 D CB -0.086 40.665 40.800 -0.082 0.000 0.954 33 D HN 0.332 nan 8.370 nan 0.000 0.455 34 A N 0.387 123.180 122.820 -0.046 0.000 1.930 34 A HA -0.101 4.220 4.320 0.000 0.000 0.217 34 A C 2.388 179.950 177.584 -0.036 0.000 1.175 34 A CA 0.857 52.873 52.037 -0.035 0.000 0.627 34 A CB -0.683 18.299 19.000 -0.031 0.000 0.815 34 A HN 0.209 nan 8.150 nan 0.000 0.443 35 L N -0.716 120.492 121.223 -0.025 0.000 2.056 35 L HA -0.131 4.210 4.340 0.000 0.000 0.207 35 L C 2.512 179.410 176.870 0.046 0.000 1.078 35 L CA 0.858 55.695 54.840 -0.005 0.000 0.749 35 L CB -0.535 41.594 42.059 0.116 0.000 0.901 35 L HN 0.230 nan 8.230 nan 0.000 0.433 36 V N 0.196 120.126 119.914 0.027 0.000 2.295 36 V HA -0.305 3.815 4.120 0.000 0.000 0.246 36 V C 2.775 178.889 176.094 0.035 0.000 1.049 36 V CA 1.901 64.222 62.300 0.035 0.000 1.024 36 V CB -0.901 30.880 31.823 -0.069 0.000 0.648 36 V HN 0.484 nan 8.190 nan 0.000 0.447 37 A N 0.394 123.216 122.820 0.004 0.000 1.933 37 A HA -0.106 4.214 4.320 0.000 0.000 0.218 37 A C 2.393 179.987 177.584 0.016 0.000 1.175 37 A CA 1.982 54.025 52.037 0.009 0.000 0.628 37 A CB -1.161 17.836 19.000 -0.005 0.000 0.814 37 A HN 0.545 nan 8.150 nan 0.000 0.444 38 G N -0.628 108.173 108.800 0.002 0.000 2.402 38 G HA2 0.041 4.001 3.960 0.000 0.000 0.216 38 G HA3 0.041 4.001 3.960 0.000 0.000 0.216 38 G C 1.733 176.648 174.900 0.024 0.000 1.162 38 G CA 1.314 46.410 45.100 -0.007 0.000 0.777 38 G HN 0.780 nan 8.290 nan 0.000 0.539 39 A N 0.099 122.951 122.820 0.054 0.000 1.933 39 A HA 0.106 4.426 4.320 0.000 0.000 0.218 39 A C 2.588 180.234 177.584 0.103 0.000 1.175 39 A CA 1.746 53.848 52.037 0.108 0.000 0.628 39 A CB -0.545 18.562 19.000 0.180 0.000 0.814 39 A HN 0.244 nan 8.150 nan 0.000 0.444 40 V N 0.130 120.095 119.914 0.085 0.000 2.358 40 V HA -0.251 3.870 4.120 0.000 0.000 0.246 40 V C 2.518 178.656 176.094 0.073 0.000 1.047 40 V CA 2.326 64.673 62.300 0.078 0.000 1.035 40 V CB -0.620 31.242 31.823 0.064 0.000 0.658 40 V HN 0.676 nan 8.190 nan 0.000 0.452 41 K N -0.022 120.413 120.400 0.059 0.000 2.063 41 K HA -0.258 4.062 4.320 0.000 0.000 0.208 41 K C 2.361 179.005 176.600 0.075 0.000 1.048 41 K CA 1.854 58.172 56.287 0.052 0.000 0.928 41 K CB -0.081 32.439 32.500 0.033 0.000 0.713 41 K HN 0.183 nan 8.250 nan 0.000 0.442 42 R N 0.163 120.726 120.500 0.106 0.000 2.090 42 R HA -0.004 4.337 4.340 0.000 0.000 0.228 42 R C 2.063 178.525 176.300 0.270 0.000 1.110 42 R CA 0.712 56.923 56.100 0.184 0.000 0.973 42 R CB -0.379 30.042 30.300 0.203 0.000 0.869 42 R HN 0.123 nan 8.270 nan 0.000 0.440 43 L N 0.904 122.240 121.223 0.188 0.000 2.012 43 L HA -0.183 4.157 4.340 0.000 0.000 0.210 43 L C 2.105 179.074 176.870 0.165 0.000 1.073 43 L CA 1.866 56.809 54.840 0.171 0.000 0.748 43 L CB -0.862 41.265 42.059 0.113 0.000 0.891 43 L HN 0.285 nan 8.230 nan 0.000 0.431 44 Q N -0.988 118.882 119.800 0.115 0.000 2.124 44 Q HA -0.224 4.117 4.340 0.000 0.000 0.202 44 Q C 2.099 178.141 176.000 0.069 0.000 0.977 44 Q CA 1.646 57.497 55.803 0.081 0.000 0.850 44 Q CB -0.127 28.644 28.738 0.054 0.000 0.901 44 Q HN 0.570 nan 8.270 nan 0.000 0.429 45 E N -0.207 120.030 120.200 0.062 0.000 2.150 45 E HA -0.123 4.228 4.350 0.000 0.000 0.193 45 E C 1.104 177.650 176.600 -0.090 0.000 0.985 45 E CA 0.638 57.018 56.400 -0.033 0.000 0.814 45 E CB 0.044 29.693 29.700 -0.086 0.000 0.752 45 E HN 0.290 nan 8.360 nan 0.000 0.466 46 F N -0.613 119.360 119.950 0.039 0.000 2.811 46 F HA 0.134 4.661 4.527 0.000 0.000 0.301 46 F C 1.587 177.413 175.800 0.043 0.000 1.151 46 F CA 0.662 58.693 58.000 0.052 0.000 1.412 46 F CB 0.881 39.924 39.000 0.070 0.000 1.113 46 F HN 0.117 nan 8.300 nan 0.000 0.579 47 G N -0.438 108.456 108.800 0.157 0.000 2.218 47 G HA2 -0.250 3.710 3.960 0.000 0.000 0.216 47 G HA3 -0.250 3.710 3.960 0.000 0.000 0.216 47 G C 0.122 175.077 174.900 0.091 0.000 0.994 47 G CA -0.103 45.058 45.100 0.102 0.000 0.637 47 G HN 0.030 nan 8.290 nan 0.000 0.505 48 V N 2.420 122.400 119.914 0.110 0.000 2.509 48 V HA 0.206 4.326 4.120 0.000 0.000 0.297 48 V C 1.121 177.251 176.094 0.061 0.000 1.014 48 V CA 0.529 62.877 62.300 0.079 0.000 1.127 48 V CB 0.736 32.606 31.823 0.080 0.000 0.925 48 V HN 0.392 nan 8.190 nan 0.000 0.480 49 K N 3.433 123.861 120.400 0.046 0.000 2.258 49 K HA 0.122 4.443 4.320 0.000 0.000 0.264 49 K C 1.123 177.746 176.600 0.038 0.000 1.007 49 K CA -0.301 56.008 56.287 0.038 0.000 0.941 49 K CB 0.835 33.352 32.500 0.029 0.000 0.966 49 K HN 0.668 nan 8.250 nan 0.000 0.480 50 E N 2.079 122.300 120.200 0.035 0.000 2.086 50 E HA -0.261 4.089 4.350 0.000 0.000 0.200 50 E C 1.565 178.187 176.600 0.037 0.000 1.012 50 E CA 1.935 58.357 56.400 0.036 0.000 0.812 50 E CB 0.134 29.852 29.700 0.030 0.000 0.743 50 E HN 0.619 nan 8.360 nan 0.000 0.453 51 E N -0.274 119.945 120.200 0.031 0.000 2.347 51 E HA -0.152 4.198 4.350 0.000 0.000 0.196 51 E C 0.632 177.251 176.600 0.031 0.000 1.008 51 E CA 0.783 57.201 56.400 0.030 0.000 0.852 51 E CB -0.194 29.520 29.700 0.023 0.000 0.783 51 E HN 0.225 nan 8.360 nan 0.000 0.505 52 N N 0.673 119.392 118.700 0.030 0.000 2.268 52 N HA 0.212 4.952 4.740 0.000 0.000 0.204 52 N C -0.242 175.288 175.510 0.033 0.000 1.124 52 N CA 0.090 53.155 53.050 0.025 0.000 0.838 52 N CB 0.587 39.085 38.487 0.019 0.000 0.994 52 N HN 0.241 nan 8.380 nan 0.000 0.489 53 I N 2.144 122.744 120.570 0.050 0.000 2.330 53 I HA 0.255 4.425 4.170 0.000 0.000 0.286 53 I C -0.507 175.665 176.117 0.091 0.000 1.025 53 I CA -0.487 60.854 61.300 0.068 0.000 1.197 53 I CB 0.988 39.031 38.000 0.073 0.000 1.358 53 I HN -0.249 nan 8.210 nan 0.000 0.467 54 I N 7.021 127.663 120.570 0.121 0.000 2.312 54 I HA 0.374 4.545 4.170 0.000 0.000 0.290 54 I C -0.018 176.266 176.117 0.278 0.000 1.008 54 I CA -0.529 60.890 61.300 0.198 0.000 1.226 54 I CB 1.128 39.272 38.000 0.240 0.000 1.371 54 I HN 0.323 nan 8.210 nan 0.000 0.468 55 I N 5.169 125.842 120.570 0.171 0.000 2.336 55 I HA 0.467 4.637 4.170 0.000 0.000 0.292 55 I C 0.110 176.184 176.117 -0.073 0.000 0.991 55 I CA -0.452 60.909 61.300 0.101 0.000 1.227 55 I CB 1.380 39.448 38.000 0.113 0.000 1.366 55 I HN 0.553 nan 8.210 nan 0.000 0.466 56 E N 3.865 123.883 120.200 -0.304 0.000 2.393 56 E HA 0.669 5.019 4.350 0.000 0.000 0.273 56 E C -0.879 175.374 176.600 -0.579 0.000 0.918 56 E CA -0.512 55.564 56.400 -0.541 0.000 0.773 56 E CB 2.099 31.148 29.700 -1.085 0.000 1.275 56 E HN 0.707 nan 8.360 nan 0.000 0.451 57 T N -0.816 113.433 114.554 -0.508 0.000 2.908 57 T HA 0.793 5.143 4.350 0.000 0.000 0.290 57 T C -0.438 174.077 174.700 -0.309 0.000 1.034 57 T CA -0.471 61.319 62.100 -0.516 0.000 1.010 57 T CB 1.008 69.611 68.868 -0.441 0.000 1.068 57 T HN 0.584 nan 8.240 nan 0.000 0.481 58 V N -0.522 119.260 119.914 -0.220 0.000 3.040 58 V HA 0.665 4.785 4.120 0.000 0.000 0.312 58 V C -2.075 173.984 176.094 -0.059 0.000 1.115 58 V CA -2.527 59.712 62.300 -0.103 0.000 0.998 58 V CB 1.544 33.342 31.823 -0.042 0.000 1.042 58 V HN 0.638 nan 8.190 nan 0.000 0.433 59 P HA 0.041 nan 4.420 nan 0.000 0.213 59 P C 0.674 178.020 177.300 0.076 0.000 1.170 59 P CA 2.092 65.172 63.100 -0.033 0.000 0.898 59 P CB 0.126 31.857 31.700 0.051 0.000 0.787 60 G N -2.000 106.959 108.800 0.266 0.000 2.818 60 G HA2 0.352 4.312 3.960 0.000 0.000 0.286 60 G HA3 0.352 4.312 3.960 0.000 0.000 0.286 60 G C 0.664 175.745 174.900 0.302 0.000 1.364 60 G CA -0.137 45.237 45.100 0.456 0.000 0.938 60 G HN -0.106 nan 8.290 nan 0.000 0.490 61 S N -0.684 115.191 115.700 0.293 0.000 2.423 61 S HA -0.086 4.384 4.470 0.000 0.000 0.231 61 S C 1.760 176.463 174.600 0.171 0.000 1.014 61 S CA 0.915 59.224 58.200 0.181 0.000 0.965 61 S CB -0.317 62.967 63.200 0.140 0.000 0.785 61 S HN 0.453 nan 8.310 nan 0.000 0.495 62 F N 2.188 122.196 119.950 0.095 0.000 2.293 62 F HA -0.059 4.468 4.527 0.000 0.000 0.300 62 F C 1.785 177.640 175.800 0.091 0.000 1.086 62 F CA 1.072 59.118 58.000 0.077 0.000 1.375 62 F CB 0.047 39.091 39.000 0.073 0.000 1.045 62 F HN 0.098 nan 8.300 nan 0.000 0.516 63 E N 0.075 120.433 120.200 0.264 0.000 2.502 63 E HA 0.011 4.361 4.350 0.000 0.000 0.194 63 E C 2.054 178.709 176.600 0.091 0.000 1.062 63 E CA 0.148 56.662 56.400 0.190 0.000 0.867 63 E CB -0.192 29.620 29.700 0.187 0.000 0.888 63 E HN 0.438 nan 8.360 nan 0.000 0.510 64 L N 0.634 121.886 121.223 0.048 0.000 2.027 64 L HA -0.099 4.241 4.340 0.000 0.000 0.206 64 L C -0.707 176.170 176.870 0.012 0.000 1.074 64 L CA 1.310 56.159 54.840 0.015 0.000 0.745 64 L CB -1.260 40.796 42.059 -0.005 0.000 0.898 64 L HN 0.169 nan 8.230 nan 0.000 0.433 65 P HA -0.230 nan 4.420 nan 0.000 0.211 65 P C 1.390 178.736 177.300 0.077 0.000 1.179 65 P CA 1.413 64.523 63.100 0.016 0.000 0.910 65 P CB -0.149 31.532 31.700 -0.032 0.000 0.785 66 Y N 0.622 120.903 120.300 -0.031 0.000 2.293 66 Y HA -0.043 4.507 4.550 0.000 0.000 0.291 66 Y C 2.401 178.316 175.900 0.026 0.000 1.137 66 Y CA 1.709 59.810 58.100 0.003 0.000 1.202 66 Y CB -1.155 37.312 38.460 0.011 0.000 0.990 66 Y HN -0.136 nan 8.280 nan 0.000 0.537 67 G N -1.291 107.513 108.800 0.006 0.000 2.422 67 G HA2 -0.246 3.715 3.960 0.000 0.000 0.218 67 G HA3 -0.246 3.715 3.960 0.000 0.000 0.218 67 G C 1.902 176.783 174.900 -0.031 0.000 1.146 67 G CA 1.071 46.138 45.100 -0.055 0.000 0.769 67 G HN 0.419 nan 8.290 nan 0.000 0.547 68 S N 0.006 115.715 115.700 0.015 0.000 2.368 68 S HA -0.076 4.394 4.470 0.000 0.000 0.225 68 S C 2.138 176.753 174.600 0.025 0.000 1.030 68 S CA 1.496 59.743 58.200 0.078 0.000 0.999 68 S CB -0.175 63.056 63.200 0.051 0.000 0.844 68 S HN 0.538 nan 8.310 nan 0.000 0.459 69 K N 1.160 121.519 120.400 -0.067 0.000 2.026 69 K HA -0.017 4.303 4.320 0.000 0.000 0.208 69 K C 1.991 178.502 176.600 -0.149 0.000 1.048 69 K CA 1.083 57.302 56.287 -0.112 0.000 0.929 69 K CB -0.270 32.151 32.500 -0.132 0.000 0.713 69 K HN 0.273 nan 8.250 nan 0.000 0.439 70 L N 0.346 121.411 121.223 -0.263 0.000 2.083 70 L HA -0.179 4.162 4.340 0.000 0.000 0.209 70 L C 2.505 179.382 176.870 0.010 0.000 1.083 70 L CA 0.811 55.537 54.840 -0.190 0.000 0.752 70 L CB -0.527 41.370 42.059 -0.270 0.000 0.899 70 L HN 0.232 nan 8.230 nan 0.000 0.433 71 F N 0.637 120.504 119.950 -0.138 0.000 2.075 71 F HA -0.168 4.360 4.527 0.001 0.000 0.297 71 F C 2.350 178.106 175.800 -0.074 0.000 1.113 71 F CA 1.381 59.326 58.000 -0.092 0.000 1.218 71 F CB -0.643 38.308 39.000 -0.083 0.000 0.984 71 F HN -0.245 nan 8.300 nan 0.000 0.472 72 V N 0.555 120.421 119.914 -0.080 0.000 2.343 72 V HA -0.246 3.875 4.120 0.000 0.000 0.247 72 V C 2.460 178.490 176.094 -0.107 0.000 1.051 72 V CA 2.072 64.263 62.300 -0.181 0.000 1.036 72 V CB -0.595 31.147 31.823 -0.134 0.000 0.654 72 V HN 0.252 nan 8.190 nan 0.000 0.451 73 E N 0.013 120.177 120.200 -0.060 0.000 2.106 73 E HA -0.216 4.134 4.350 0.000 0.000 0.192 73 E C 2.198 178.784 176.600 -0.024 0.000 0.984 73 E CA 1.033 57.408 56.400 -0.041 0.000 0.806 73 E CB -0.210 29.467 29.700 -0.039 0.000 0.750 73 E HN 0.565 nan 8.360 nan 0.000 0.458 74 K N 0.617 121.018 120.400 0.001 0.000 2.026 74 K HA -0.150 4.170 4.320 0.000 0.000 0.208 74 K C 2.056 178.660 176.600 0.007 0.000 1.048 74 K CA 1.001 57.304 56.287 0.026 0.000 0.929 74 K CB 0.184 32.735 32.500 0.085 0.000 0.713 74 K HN -0.039 nan 8.250 nan 0.000 0.439 75 Q N 0.768 120.550 119.800 -0.031 0.000 2.170 75 Q HA -0.130 4.211 4.340 0.000 0.000 0.203 75 Q C 1.872 177.837 176.000 -0.059 0.000 0.976 75 Q CA 1.255 57.017 55.803 -0.069 0.000 0.858 75 Q CB -0.009 28.617 28.738 -0.187 0.000 0.907 75 Q HN 0.335 nan 8.270 nan 0.000 0.433 76 K N 0.339 120.704 120.400 -0.058 0.000 2.057 76 K HA -0.069 4.252 4.320 0.000 0.000 0.206 76 K C 2.149 178.734 176.600 -0.024 0.000 1.050 76 K CA 0.784 57.046 56.287 -0.042 0.000 0.935 76 K CB -0.048 32.428 32.500 -0.040 0.000 0.715 76 K HN 0.091 nan 8.250 nan 0.000 0.439 77 R N 0.305 120.795 120.500 -0.016 0.000 2.148 77 R HA -0.060 4.281 4.340 0.000 0.000 0.227 77 R C 1.747 178.044 176.300 -0.004 0.000 1.103 77 R CA 0.672 56.767 56.100 -0.007 0.000 0.983 77 R CB -0.041 30.258 30.300 -0.001 0.000 0.874 77 R HN 0.036 nan 8.270 nan 0.000 0.451 78 L N -0.781 120.439 121.223 -0.004 0.000 2.554 78 L HA 0.164 4.504 4.340 0.000 0.000 0.226 78 L C 1.284 178.151 176.870 -0.005 0.000 1.137 78 L CA 1.212 56.051 54.840 -0.000 0.000 0.863 78 L CB -0.042 42.021 42.059 0.007 0.000 0.985 78 L HN 0.429 nan 8.230 nan 0.000 0.451 79 G N -0.189 108.605 108.800 -0.012 0.000 2.136 79 G HA2 -0.322 3.638 3.960 0.000 0.000 0.242 79 G HA3 -0.322 3.638 3.960 0.000 0.000 0.242 79 G C 0.605 175.495 174.900 -0.017 0.000 0.989 79 G CA 0.218 45.310 45.100 -0.013 0.000 0.682 79 G HN 0.376 nan 8.290 nan 0.000 0.522 80 K N 1.210 121.596 120.400 -0.024 0.000 2.842 80 K HA 0.329 4.649 4.320 0.000 0.000 0.176 80 K C -2.551 174.015 176.600 -0.057 0.000 1.080 80 K CA -1.619 54.650 56.287 -0.031 0.000 0.954 80 K CB 2.264 34.753 32.500 -0.019 0.000 1.203 80 K HN 0.199 nan 8.250 nan 0.000 0.611 81 P HA 0.055 nan 4.420 nan 0.000 0.275 81 P C -0.361 176.875 177.300 -0.107 0.000 1.228 81 P CA -0.229 62.819 63.100 -0.087 0.000 0.786 81 P CB 0.950 32.611 31.700 -0.065 0.000 0.927 82 L N 2.406 123.536 121.223 -0.155 0.000 2.371 82 L HA 0.200 4.540 4.340 0.000 0.000 0.272 82 L C 1.471 178.271 176.870 -0.116 0.000 1.124 82 L CA -0.129 54.613 54.840 -0.165 0.000 0.816 82 L CB 0.303 42.202 42.059 -0.268 0.000 1.129 82 L HN 0.311 nan 8.230 nan 0.000 0.448 83 D N 1.619 121.965 120.400 -0.090 0.000 2.301 83 D HA 0.188 4.828 4.640 0.000 0.000 0.206 83 D C 0.333 176.588 176.300 -0.075 0.000 0.979 83 D CA 0.618 54.577 54.000 -0.069 0.000 0.874 83 D CB 0.896 41.666 40.800 -0.049 0.000 0.968 83 D HN 0.579 nan 8.370 nan 0.000 0.510 84 A N 0.437 123.208 122.820 -0.082 0.000 2.589 84 A HA 0.592 4.912 4.320 0.000 0.000 0.296 84 A C -1.554 175.985 177.584 -0.075 0.000 1.062 84 A CA -0.594 51.398 52.037 -0.076 0.000 0.686 84 A CB 1.584 20.545 19.000 -0.065 0.000 1.282 84 A HN 0.078 nan 8.150 nan 0.000 0.404 85 I N 1.830 122.362 120.570 -0.064 0.000 2.509 85 I HA 0.644 4.814 4.170 0.000 0.000 0.293 85 I C -1.288 174.825 176.117 -0.007 0.000 1.020 85 I CA -1.296 59.982 61.300 -0.036 0.000 1.088 85 I CB 1.457 39.430 38.000 -0.045 0.000 1.267 85 I HN 0.564 nan 8.210 nan 0.000 0.430 86 I N 9.165 129.754 120.570 0.033 0.000 2.503 86 I HA 0.319 4.489 4.170 0.000 0.000 0.277 86 I C -2.330 173.790 176.117 0.005 0.000 1.078 86 I CA -1.800 59.508 61.300 0.013 0.000 1.184 86 I CB 0.808 38.857 38.000 0.081 0.000 1.353 86 I HN 0.297 nan 8.210 nan 0.000 0.490 87 P HA 0.260 nan 4.420 nan 0.000 0.276 87 P C -0.460 176.734 177.300 -0.178 0.000 1.253 87 P CA 0.245 63.308 63.100 -0.063 0.000 0.766 87 P CB 1.080 32.743 31.700 -0.060 0.000 0.845 88 I N 2.928 123.450 120.570 -0.080 0.000 2.433 88 I HA 0.651 4.821 4.170 0.000 0.000 0.292 88 I C 0.726 176.824 176.117 -0.031 0.000 1.001 88 I CA -0.324 60.915 61.300 -0.101 0.000 1.119 88 I CB 2.236 40.292 38.000 0.094 0.000 1.289 88 I HN 0.386 nan 8.210 nan 0.000 0.438 89 G N 4.531 113.274 108.800 -0.095 0.000 2.690 89 G HA2 0.657 4.617 3.960 0.000 0.000 0.293 89 G HA3 0.657 4.617 3.960 0.000 0.000 0.293 89 G C -1.809 173.107 174.900 0.027 0.000 1.399 89 G CA -0.413 44.688 45.100 0.002 0.000 0.890 89 G HN 0.287 nan 8.290 nan 0.000 0.485 90 V N 1.380 121.355 119.914 0.102 0.000 2.443 90 V HA 0.479 4.599 4.120 0.000 0.000 0.293 90 V C -0.456 175.732 176.094 0.157 0.000 1.021 90 V CA -0.477 61.894 62.300 0.119 0.000 0.848 90 V CB 1.249 33.143 31.823 0.118 0.000 0.998 90 V HN 0.583 nan 8.190 nan 0.000 0.424 91 L N 6.144 127.479 121.223 0.185 0.000 2.319 91 L HA 0.590 4.930 4.340 0.000 0.000 0.281 91 L C -0.652 176.436 176.870 0.363 0.000 1.005 91 L CA -0.410 54.602 54.840 0.286 0.000 0.828 91 L CB 1.599 43.821 42.059 0.272 0.000 1.227 91 L HN 0.398 nan 8.230 nan 0.000 0.415 92 I N 2.536 123.220 120.570 0.190 0.000 2.437 92 I HA 0.276 4.446 4.170 0.000 0.000 0.298 92 I C 0.313 176.260 176.117 -0.283 0.000 0.984 92 I CA -0.992 60.278 61.300 -0.051 0.000 1.214 92 I CB 1.541 39.516 38.000 -0.041 0.000 1.365 92 I HN 0.455 nan 8.210 nan 0.000 0.469 93 K N 3.768 123.676 120.400 -0.820 0.000 2.412 93 K HA 0.375 4.696 4.320 0.000 0.000 0.284 93 K C 0.277 176.696 176.600 -0.300 0.000 1.046 93 K CA 0.135 55.894 56.287 -0.881 0.000 0.999 93 K CB 0.541 32.468 32.500 -0.954 0.000 0.941 93 K HN 0.805 nan 8.250 nan 0.000 0.474 94 G N 1.616 110.342 108.800 -0.123 0.000 2.882 94 G HA2 0.104 4.064 3.960 0.000 0.000 0.164 94 G HA3 0.104 4.064 3.960 0.000 0.000 0.164 94 G C 0.195 175.070 174.900 -0.041 0.000 1.429 94 G CA -0.201 44.864 45.100 -0.059 0.000 1.059 94 G HN 0.599 nan 8.290 nan 0.000 0.581 95 S N -0.747 114.943 115.700 -0.016 0.000 2.427 95 S HA 0.102 4.572 4.470 0.000 0.000 0.224 95 S C 1.638 176.251 174.600 0.022 0.000 1.047 95 S CA 1.005 59.201 58.200 -0.007 0.000 0.953 95 S CB -0.158 63.034 63.200 -0.013 0.000 0.824 95 S HN 0.917 nan 8.310 nan 0.000 0.502 96 T N 0.204 114.785 114.554 0.045 0.000 2.793 96 T HA 0.306 4.656 4.350 0.000 0.000 0.299 96 T C 0.848 175.626 174.700 0.131 0.000 1.038 96 T CA -0.439 61.711 62.100 0.083 0.000 0.948 96 T CB 0.217 69.138 68.868 0.088 0.000 1.231 96 T HN -0.091 nan 8.240 nan 0.000 0.538 97 M N 0.389 120.091 119.600 0.170 0.000 2.505 97 M HA 0.102 4.582 4.480 0.000 0.000 0.230 97 M C 1.743 178.181 176.300 0.230 0.000 1.153 97 M CA 0.199 55.601 55.300 0.169 0.000 0.997 97 M CB -1.694 31.026 32.600 0.201 0.000 1.606 97 M HN 0.808 nan 8.290 nan 0.000 0.481 98 H N 0.300 119.468 119.070 0.164 0.000 2.319 98 H HA -0.246 4.310 4.556 0.001 0.000 0.297 98 H C 1.847 177.263 175.328 0.147 0.000 1.097 98 H CA 2.157 58.295 56.048 0.150 0.000 1.285 98 H CB -0.206 29.599 29.762 0.072 0.000 1.368 98 H HN 0.366 nan 8.280 nan 0.000 0.495 99 F N 1.866 121.849 119.950 0.055 0.000 2.065 99 F HA -0.233 4.294 4.527 0.000 0.000 0.298 99 F C 2.310 178.065 175.800 -0.075 0.000 1.112 99 F CA 2.204 60.198 58.000 -0.009 0.000 1.212 99 F CB -0.349 38.660 39.000 0.016 0.000 0.975 99 F HN 0.156 nan 8.300 nan 0.000 0.476 100 E N -0.628 119.421 120.200 -0.251 0.000 2.051 100 E HA -0.208 4.142 4.350 0.000 0.000 0.192 100 E C 2.019 178.366 176.600 -0.422 0.000 0.991 100 E CA 2.076 58.198 56.400 -0.464 0.000 0.799 100 E CB -0.635 28.789 29.700 -0.460 0.000 0.748 100 E HN 0.588 nan 8.360 nan 0.000 0.449 101 Y N -0.166 120.063 120.300 -0.119 0.000 2.314 101 Y HA -0.074 4.477 4.550 0.000 0.000 0.293 101 Y C 1.974 177.831 175.900 -0.071 0.000 1.129 101 Y CA 0.357 58.410 58.100 -0.078 0.000 1.201 101 Y CB -0.126 38.306 38.460 -0.047 0.000 0.999 101 Y HN 0.069 nan 8.280 nan 0.000 0.541 102 I N -1.264 119.286 120.570 -0.034 0.000 2.202 102 I HA -0.288 3.882 4.170 0.000 0.000 0.242 102 I C 2.365 178.462 176.117 -0.032 0.000 1.091 102 I CA 0.948 62.247 61.300 -0.001 0.000 1.368 102 I CB -1.451 36.456 38.000 -0.154 0.000 1.058 102 I HN 0.276 nan 8.210 nan 0.000 0.410 103 C N 0.872 120.058 119.300 -0.190 0.000 2.388 103 C HA -0.235 4.225 4.460 0.000 0.000 0.277 103 C C 2.706 177.662 174.990 -0.058 0.000 1.210 103 C CA 1.409 60.316 59.018 -0.186 0.000 1.743 103 C CB -0.989 26.481 27.740 -0.450 0.000 2.047 103 C HN 0.533 nan 8.230 nan 0.000 0.458 104 D N 0.306 120.672 120.400 -0.057 0.000 2.104 104 D HA -0.117 4.523 4.640 0.000 0.000 0.194 104 D C 2.314 178.700 176.300 0.142 0.000 0.994 104 D CA 1.760 55.795 54.000 0.058 0.000 0.830 104 D CB -0.193 40.636 40.800 0.047 0.000 0.959 104 D HN 0.369 nan 8.370 nan 0.000 0.452 105 S N -1.229 114.523 115.700 0.087 0.000 2.355 105 S HA -0.110 4.361 4.470 0.000 0.000 0.222 105 S C 2.012 176.611 174.600 -0.002 0.000 1.031 105 S CA 1.627 59.856 58.200 0.048 0.000 0.993 105 S CB -0.446 62.788 63.200 0.058 0.000 0.859 105 S HN 0.386 nan 8.310 nan 0.000 0.453 106 T N 1.771 116.311 114.554 -0.024 0.000 2.708 106 T HA -0.103 4.248 4.350 0.000 0.000 0.266 106 T C 2.025 176.772 174.700 0.078 0.000 1.037 106 T CA 1.821 63.907 62.100 -0.025 0.000 1.146 106 T CB -0.870 67.998 68.868 -0.000 0.000 0.865 106 T HN 0.431 nan 8.240 nan 0.000 0.435 107 T N 0.900 115.523 114.554 0.115 0.000 2.684 107 T HA -0.150 4.200 4.350 0.000 0.000 0.267 107 T C 1.785 176.422 174.700 -0.105 0.000 1.036 107 T CA 1.661 63.773 62.100 0.019 0.000 1.148 107 T CB -0.482 68.281 68.868 -0.176 0.000 0.863 107 T HN 0.530 nan 8.240 nan 0.000 0.436 108 H N 0.576 119.608 119.070 -0.064 0.000 2.321 108 H HA 0.018 4.574 4.556 0.000 0.000 0.300 108 H C 2.739 178.048 175.328 -0.032 0.000 1.087 108 H CA 1.293 57.306 56.048 -0.057 0.000 1.319 108 H CB 0.025 29.758 29.762 -0.049 0.000 1.379 108 H HN 0.131 nan 8.280 nan 0.000 0.501 109 Q N 0.215 120.069 119.800 0.089 0.000 2.119 109 Q HA -0.072 4.268 4.340 0.000 0.000 0.201 109 Q C 2.465 178.492 176.000 0.045 0.000 0.972 109 Q CA 0.806 56.634 55.803 0.042 0.000 0.847 109 Q CB -0.131 28.595 28.738 -0.020 0.000 0.903 109 Q HN 0.509 nan 8.270 nan 0.000 0.433 110 L N -0.113 121.139 121.223 0.049 0.000 2.141 110 L HA -0.180 4.160 4.340 0.000 0.000 0.209 110 L C 2.391 179.292 176.870 0.052 0.000 1.094 110 L CA 0.798 55.677 54.840 0.065 0.000 0.763 110 L CB -0.333 41.811 42.059 0.141 0.000 0.908 110 L HN 0.256 nan 8.230 nan 0.000 0.437 111 M N 0.367 119.982 119.600 0.025 0.000 2.123 111 M HA -0.164 4.316 4.480 0.000 0.000 0.263 111 M C 2.034 178.423 176.300 0.149 0.000 1.069 111 M CA 1.876 57.192 55.300 0.027 0.000 1.133 111 M CB -0.213 32.349 32.600 -0.063 0.000 1.356 111 M HN -0.117 nan 8.290 nan 0.000 0.415 112 K N -0.435 120.052 120.400 0.144 0.000 2.283 112 K HA -0.063 4.257 4.320 0.000 0.000 0.202 112 K C 1.686 178.422 176.600 0.226 0.000 1.048 112 K CA 0.799 57.211 56.287 0.209 0.000 0.948 112 K CB -0.318 32.242 32.500 0.100 0.000 0.742 112 K HN 0.232 nan 8.250 nan 0.000 0.458 113 L N 1.730 123.027 121.223 0.123 0.000 2.275 113 L HA -0.099 4.241 4.340 0.000 0.000 0.215 113 L C 1.446 178.331 176.870 0.024 0.000 1.119 113 L CA 1.386 56.269 54.840 0.072 0.000 0.790 113 L CB -0.505 41.578 42.059 0.040 0.000 0.919 113 L HN 0.222 nan 8.230 nan 0.000 0.443 114 N N -0.676 118.007 118.700 -0.028 0.000 2.094 114 N HA -0.239 4.501 4.740 0.000 0.000 0.191 114 N C 1.762 177.092 175.510 -0.301 0.000 1.023 114 N CA 1.916 54.823 53.050 -0.239 0.000 0.857 114 N CB -0.296 37.909 38.487 -0.469 0.000 1.013 114 N HN 0.355 nan 8.380 nan 0.000 0.426 115 F N 1.368 121.298 119.950 -0.033 0.000 2.270 115 F HA 0.097 4.624 4.527 0.000 0.000 0.295 115 F C 2.442 178.228 175.800 -0.024 0.000 1.087 115 F CA 0.397 58.377 58.000 -0.033 0.000 1.365 115 F CB -0.273 38.708 39.000 -0.032 0.000 1.056 115 F HN -0.044 nan 8.300 nan 0.000 0.506 116 E N 0.481 120.780 120.200 0.165 0.000 2.072 116 E HA -0.113 4.237 4.350 0.000 0.000 0.190 116 E C 2.179 178.804 176.600 0.042 0.000 0.982 116 E CA 1.003 57.458 56.400 0.091 0.000 0.803 116 E CB -0.189 29.561 29.700 0.083 0.000 0.755 116 E HN 0.379 nan 8.360 nan 0.000 0.453 117 L N -0.843 120.389 121.223 0.014 0.000 2.209 117 L HA 0.086 4.427 4.340 0.000 0.000 0.207 117 L C 1.632 178.481 176.870 -0.036 0.000 1.094 117 L CA 0.665 55.494 54.840 -0.018 0.000 0.790 117 L CB -0.151 41.886 42.059 -0.036 0.000 0.932 117 L HN 0.368 nan 8.230 nan 0.000 0.447 118 G N 1.286 110.055 108.800 -0.051 0.000 2.143 118 G HA2 -0.275 3.686 3.960 0.000 0.000 0.249 118 G HA3 -0.275 3.686 3.960 0.000 0.000 0.249 118 G C 0.174 175.019 174.900 -0.091 0.000 0.981 118 G CA 0.453 45.512 45.100 -0.068 0.000 0.665 118 G HN 0.464 nan 8.290 nan 0.000 0.528 119 I N -3.153 117.355 120.570 -0.103 0.000 2.785 119 I HA 0.762 4.932 4.170 0.000 0.000 0.302 119 I C -2.664 173.378 176.117 -0.125 0.000 1.069 119 I CA -3.432 57.806 61.300 -0.104 0.000 1.045 119 I CB 2.008 39.953 38.000 -0.092 0.000 1.236 119 I HN -0.173 nan 8.210 nan 0.000 0.429 120 P HA 0.083 nan 4.420 nan 0.000 0.262 120 P C -0.755 176.490 177.300 -0.092 0.000 1.199 120 P CA 0.050 63.081 63.100 -0.115 0.000 0.763 120 P CB 0.579 32.227 31.700 -0.087 0.000 0.790 121 V N 6.099 125.959 119.914 -0.091 0.000 2.357 121 V HA 0.245 4.365 4.120 0.000 0.000 0.284 121 V C 0.289 176.358 176.094 -0.042 0.000 1.018 121 V CA -0.595 61.671 62.300 -0.057 0.000 0.841 121 V CB 1.150 32.948 31.823 -0.041 0.000 0.991 121 V HN 0.371 nan 8.190 nan 0.000 0.437 122 I N 5.003 125.545 120.570 -0.047 0.000 2.325 122 I HA 0.245 4.415 4.170 0.000 0.000 0.291 122 I C 0.012 176.044 176.117 -0.142 0.000 1.019 122 I CA -0.558 60.707 61.300 -0.057 0.000 1.302 122 I CB 0.851 38.833 38.000 -0.031 0.000 1.401 122 I HN 0.547 nan 8.210 nan 0.000 0.485 123 F N 6.105 125.887 119.950 -0.280 0.000 2.512 123 F HA 0.355 4.883 4.527 0.001 0.000 0.350 123 F C 1.164 176.498 175.800 -0.777 0.000 1.212 123 F CA -0.312 57.469 58.000 -0.365 0.000 1.099 123 F CB 0.225 39.091 39.000 -0.223 0.000 1.238 123 F HN 0.545 nan 8.300 nan 0.000 0.600 124 G N 5.521 113.548 108.800 -1.289 0.000 3.959 124 G HA2 0.386 4.347 3.960 0.000 0.000 0.298 124 G HA3 0.386 4.347 3.960 0.000 0.000 0.298 124 G C -0.846 173.176 174.900 -1.464 0.000 1.211 124 G CA -0.186 43.627 45.100 -2.144 0.000 1.001 124 G HN 0.394 nan 8.290 nan 0.000 0.561 125 V N 1.510 120.571 119.914 -1.422 0.000 2.398 125 V HA 0.390 4.511 4.120 0.000 0.000 0.286 125 V C 0.116 175.967 176.094 -0.405 0.000 1.026 125 V CA -0.744 61.054 62.300 -0.835 0.000 0.868 125 V CB 1.678 32.983 31.823 -0.864 0.000 0.982 125 V HN 0.196 nan 8.190 nan 0.000 0.443 126 L N 4.774 125.959 121.223 -0.063 0.000 2.305 126 L HA 0.497 4.838 4.340 0.000 0.000 0.281 126 L C 0.555 177.503 176.870 0.130 0.000 1.085 126 L CA -0.152 54.741 54.840 0.087 0.000 0.813 126 L CB 1.615 43.739 42.059 0.108 0.000 1.157 126 L HN 0.812 nan 8.230 nan 0.000 0.436 127 T N -0.966 113.704 114.554 0.192 0.000 3.332 127 T HA 0.423 4.773 4.350 0.000 0.000 0.385 127 T C -0.238 174.678 174.700 0.361 0.000 1.695 127 T CA -0.652 61.636 62.100 0.313 0.000 1.397 127 T CB -0.086 68.915 68.868 0.222 0.000 1.100 127 T HN 0.430 nan 8.240 nan 0.000 0.669 128 C N 2.075 121.529 119.300 0.258 0.000 2.358 128 C HA 0.554 5.014 4.460 0.000 0.000 0.354 128 C C 1.837 176.747 174.990 -0.133 0.000 1.183 128 C CA -0.900 58.162 59.018 0.074 0.000 2.150 128 C CB 0.688 28.444 27.740 0.026 0.000 2.361 128 C HN 0.881 nan 8.230 nan 0.000 0.535 129 L N 0.653 121.787 121.223 -0.148 0.000 2.463 129 L HA 0.155 4.495 4.340 0.000 0.000 0.219 129 L C 0.588 177.351 176.870 -0.177 0.000 1.088 129 L CA 0.956 55.645 54.840 -0.253 0.000 0.849 129 L CB -0.372 41.593 42.059 -0.155 0.000 1.012 129 L HN 0.765 nan 8.230 nan 0.000 0.468 130 T N -2.478 112.013 114.554 -0.104 0.000 2.900 130 T HA 0.217 4.567 4.350 0.000 0.000 0.295 130 T C -0.128 174.544 174.700 -0.047 0.000 1.044 130 T CA -0.656 61.402 62.100 -0.070 0.000 0.995 130 T CB 2.325 71.164 68.868 -0.048 0.000 1.072 130 T HN -0.131 nan 8.240 nan 0.000 0.473 131 D N 0.582 120.961 120.400 -0.035 0.000 2.144 131 D HA -0.136 4.504 4.640 0.000 0.000 0.199 131 D C 1.914 178.206 176.300 -0.015 0.000 0.984 131 D CA 0.637 54.627 54.000 -0.017 0.000 0.834 131 D CB 0.238 41.032 40.800 -0.010 0.000 0.955 131 D HN 0.567 nan 8.370 nan 0.000 0.465 132 E N 0.869 121.059 120.200 -0.017 0.000 2.110 132 E HA -0.230 4.121 4.350 0.000 0.000 0.193 132 E C 1.851 178.439 176.600 -0.020 0.000 0.988 132 E CA 1.094 57.484 56.400 -0.015 0.000 0.804 132 E CB 0.025 29.717 29.700 -0.013 0.000 0.745 132 E HN 0.439 nan 8.360 nan 0.000 0.458 133 Q N -0.230 119.556 119.800 -0.023 0.000 2.084 133 Q HA -0.126 4.214 4.340 0.000 0.000 0.202 133 Q C 2.162 178.136 176.000 -0.044 0.000 0.978 133 Q CA 1.646 57.432 55.803 -0.028 0.000 0.844 133 Q CB -0.168 28.557 28.738 -0.021 0.000 0.898 133 Q HN 0.297 nan 8.270 nan 0.000 0.426 134 A N 1.066 123.868 122.820 -0.031 0.000 1.929 134 A HA -0.195 4.125 4.320 0.000 0.000 0.216 134 A C 1.799 179.358 177.584 -0.042 0.000 1.176 134 A CA 1.286 53.304 52.037 -0.031 0.000 0.628 134 A CB -0.302 18.702 19.000 0.006 0.000 0.816 134 A HN 0.305 nan 8.150 nan 0.000 0.444 135 E N -0.159 120.024 120.200 -0.029 0.000 2.077 135 E HA -0.099 4.251 4.350 0.000 0.000 0.193 135 E C 2.259 178.835 176.600 -0.040 0.000 0.989 135 E CA 0.941 57.325 56.400 -0.027 0.000 0.800 135 E CB -0.262 29.429 29.700 -0.015 0.000 0.746 135 E HN 0.614 nan 8.360 nan 0.000 0.452 136 A N 1.123 123.917 122.820 -0.043 0.000 1.930 136 A HA -0.135 4.185 4.320 0.000 0.000 0.217 136 A C 1.974 179.511 177.584 -0.078 0.000 1.175 136 A CA 1.123 53.135 52.037 -0.041 0.000 0.627 136 A CB -0.241 18.744 19.000 -0.025 0.000 0.815 136 A HN 0.036 nan 8.150 nan 0.000 0.443 137 R N -0.881 119.532 120.500 -0.145 0.000 2.313 137 R HA 0.222 4.562 4.340 0.000 0.000 0.199 137 R C 1.367 177.528 176.300 -0.233 0.000 0.958 137 R CA 0.604 56.524 56.100 -0.301 0.000 1.047 137 R CB -0.033 29.930 30.300 -0.563 0.000 0.955 137 R HN 0.455 nan 8.270 nan 0.000 0.481 138 A N -0.364 122.375 122.820 -0.136 0.000 2.431 138 A HA 0.342 4.663 4.320 0.000 0.000 0.239 138 A C 1.086 178.625 177.584 -0.075 0.000 1.230 138 A CA 0.307 52.279 52.037 -0.108 0.000 0.928 138 A CB 0.376 19.336 19.000 -0.066 0.000 1.006 138 A HN 0.270 nan 8.150 nan 0.000 0.520 139 G N -0.427 108.336 108.800 -0.060 0.000 2.198 139 G HA2 -0.218 3.742 3.960 0.000 0.000 0.257 139 G HA3 -0.218 3.742 3.960 0.000 0.000 0.257 139 G C 0.453 175.342 174.900 -0.017 0.000 1.042 139 G CA 0.512 45.596 45.100 -0.027 0.000 0.791 139 G HN 0.518 nan 8.290 nan 0.000 0.502 140 L N -0.500 120.711 121.223 -0.020 0.000 2.693 140 L HA 0.364 4.704 4.340 0.000 0.000 0.235 140 L C 0.707 177.572 176.870 -0.008 0.000 1.127 140 L CA -0.263 54.569 54.840 -0.013 0.000 0.914 140 L CB 0.130 42.180 42.059 -0.015 0.000 1.193 140 L HN 0.177 nan 8.230 nan 0.000 0.502 141 I N 0.613 121.180 120.570 -0.006 0.000 2.359 141 I HA 0.118 4.289 4.170 0.000 0.000 0.294 141 I C 0.559 176.678 176.117 0.004 0.000 0.987 141 I CA -0.530 60.769 61.300 -0.001 0.000 1.225 141 I CB 1.129 39.129 38.000 -0.001 0.000 1.366 141 I HN 0.112 nan 8.210 nan 0.000 0.466 142 E N 4.731 124.933 120.200 0.004 0.000 2.734 142 E HA 0.082 4.432 4.350 0.000 0.000 0.235 142 E C 0.964 177.570 176.600 0.009 0.000 1.107 142 E CA 0.452 56.855 56.400 0.006 0.000 0.951 142 E CB -0.052 29.651 29.700 0.004 0.000 0.955 142 E HN 0.923 nan 8.360 nan 0.000 0.515 143 G N 3.835 112.642 108.800 0.012 0.000 2.323 143 G HA2 -0.348 3.612 3.960 0.000 0.000 0.292 143 G HA3 -0.348 3.612 3.960 0.000 0.000 0.292 143 G C 0.023 174.936 174.900 0.022 0.000 1.040 143 G CA 0.709 45.819 45.100 0.016 0.000 0.942 143 G HN 0.430 nan 8.290 nan 0.000 0.506 144 K N -0.516 119.899 120.400 0.026 0.000 2.463 144 K HA 0.691 5.011 4.320 0.000 0.000 0.255 144 K C 1.308 177.938 176.600 0.050 0.000 0.942 144 K CA -0.786 55.521 56.287 0.033 0.000 0.814 144 K CB 0.653 33.166 32.500 0.021 0.000 1.122 144 K HN 0.288 nan 8.250 nan 0.000 0.425 145 M N 1.310 120.957 119.600 0.079 0.000 7.319 145 M HA -0.371 4.109 4.480 0.000 0.000 0.104 145 M C 0.006 176.423 176.300 0.195 0.000 0.480 145 M CA 1.624 57.010 55.300 0.144 0.000 1.311 145 M CB -1.287 31.378 32.600 0.108 0.000 0.421 145 M HN 0.976 nan 8.290 nan 0.000 0.263 146 H N -0.358 118.738 119.070 0.043 0.000 2.960 146 H HA 0.461 5.017 4.556 0.001 0.000 0.323 146 H C -1.393 173.958 175.328 0.039 0.000 1.326 146 H CA -0.912 55.142 56.048 0.011 0.000 1.124 146 H CB 0.873 30.613 29.762 -0.037 0.000 1.853 146 H HN 0.655 nan 8.280 nan 0.000 0.536 147 N N 0.739 119.415 118.700 -0.040 0.000 2.401 147 N HA 0.044 4.784 4.740 0.000 0.000 0.255 147 N C 0.623 175.983 175.510 -0.251 0.000 1.110 147 N CA 0.096 53.065 53.050 -0.136 0.000 0.949 147 N CB -0.047 38.392 38.487 -0.080 0.000 1.110 147 N HN 0.554 nan 8.380 nan 0.000 0.490 148 H N 2.030 120.726 119.070 -0.624 0.000 2.491 148 H HA -0.053 4.503 4.556 0.000 0.000 0.290 148 H C 1.513 175.983 175.328 -1.430 0.000 1.050 148 H CA 0.839 56.359 56.048 -0.879 0.000 1.309 148 H CB 0.470 29.745 29.762 -0.811 0.000 1.392 148 H HN 0.682 nan 8.280 nan 0.000 0.554 149 G N 1.141 109.352 108.800 -0.982 0.000 2.442 149 G HA2 -0.265 3.696 3.960 0.000 0.000 0.219 149 G HA3 -0.265 3.696 3.960 0.000 0.000 0.219 149 G C 1.480 176.218 174.900 -0.269 0.000 1.141 149 G CA 0.660 45.382 45.100 -0.631 0.000 0.763 149 G HN 0.459 nan 8.290 nan 0.000 0.554 150 E N 0.517 120.597 120.200 -0.200 0.000 2.077 150 E HA -0.110 4.240 4.350 0.000 0.000 0.193 150 E C 2.101 178.690 176.600 -0.019 0.000 0.989 150 E CA 1.013 57.387 56.400 -0.044 0.000 0.800 150 E CB -0.075 29.624 29.700 -0.002 0.000 0.746 150 E HN 0.323 nan 8.360 nan 0.000 0.452 151 D N 0.026 120.352 120.400 -0.122 0.000 2.149 151 D HA -0.167 4.473 4.640 0.000 0.000 0.198 151 D C 1.661 178.030 176.300 0.114 0.000 0.990 151 D CA 0.835 54.814 54.000 -0.035 0.000 0.839 151 D CB -0.191 40.553 40.800 -0.093 0.000 0.948 151 D HN 0.339 nan 8.370 nan 0.000 0.460 152 W N 1.267 122.597 121.300 0.049 0.000 2.418 152 W HA 0.119 4.779 4.660 0.000 0.000 0.292 152 W C 2.502 179.022 176.519 0.001 0.000 1.213 152 W CA 0.624 57.986 57.345 0.029 0.000 1.283 152 W CB -1.451 28.032 29.460 0.038 0.000 1.119 152 W HN -0.010 nan 8.180 nan 0.000 0.542 153 G N 0.673 109.598 108.800 0.209 0.000 2.421 153 G HA2 -0.141 3.819 3.960 0.000 0.000 0.216 153 G HA3 -0.141 3.819 3.960 0.000 0.000 0.216 153 G C 1.823 176.724 174.900 0.001 0.000 1.171 153 G CA 1.926 47.096 45.100 0.116 0.000 0.775 153 G HN 0.232 nan 8.290 nan 0.000 0.543 154 A N 1.092 123.908 122.820 -0.007 0.000 1.933 154 A HA 0.297 4.617 4.320 0.000 0.000 0.218 154 A C 2.796 180.193 177.584 -0.312 0.000 1.175 154 A CA 2.194 54.092 52.037 -0.232 0.000 0.628 154 A CB -0.722 18.297 19.000 0.033 0.000 0.814 154 A HN 0.768 nan 8.150 nan 0.000 0.444 155 A N -0.113 122.642 122.820 -0.108 0.000 1.898 155 A HA 0.186 4.506 4.320 0.000 0.000 0.216 155 A C 2.492 179.988 177.584 -0.146 0.000 1.181 155 A CA 1.956 53.932 52.037 -0.101 0.000 0.620 155 A CB -0.977 18.048 19.000 0.041 0.000 0.819 155 A HN 1.035 nan 8.150 nan 0.000 0.442 156 A N -0.478 122.283 122.820 -0.099 0.000 1.908 156 A HA -0.022 4.298 4.320 0.000 0.000 0.218 156 A C 2.223 179.707 177.584 -0.166 0.000 1.181 156 A CA 1.908 53.887 52.037 -0.096 0.000 0.627 156 A CB -0.884 18.094 19.000 -0.037 0.000 0.818 156 A HN 0.406 nan 8.150 nan 0.000 0.445 157 V N -0.147 119.608 119.914 -0.266 0.000 2.307 157 V HA -0.240 3.880 4.120 0.000 0.000 0.245 157 V C 2.497 178.350 176.094 -0.402 0.000 1.045 157 V CA 2.190 64.301 62.300 -0.314 0.000 1.024 157 V CB -0.756 30.792 31.823 -0.457 0.000 0.651 157 V HN 0.779 nan 8.190 nan 0.000 0.449 158 E N -0.128 119.692 120.200 -0.634 0.000 2.051 158 E HA -0.248 4.102 4.350 0.000 0.000 0.192 158 E C 2.281 178.639 176.600 -0.402 0.000 0.991 158 E CA 1.544 57.427 56.400 -0.861 0.000 0.799 158 E CB -0.086 29.012 29.700 -1.003 0.000 0.748 158 E HN 0.339 nan 8.360 nan 0.000 0.449 159 M N 0.156 119.620 119.600 -0.227 0.000 2.229 159 M HA -0.056 4.424 4.480 0.000 0.000 0.264 159 M C 2.258 178.550 176.300 -0.013 0.000 1.063 159 M CA 1.267 56.536 55.300 -0.052 0.000 1.114 159 M CB -0.856 31.715 32.600 -0.047 0.000 1.387 159 M HN 0.236 nan 8.290 nan 0.000 0.420 160 A N -0.303 122.473 122.820 -0.073 0.000 2.119 160 A HA -0.019 4.301 4.320 0.000 0.000 0.216 160 A C 2.092 179.665 177.584 -0.018 0.000 1.152 160 A CA 1.750 53.762 52.037 -0.042 0.000 0.708 160 A CB -0.576 18.388 19.000 -0.059 0.000 0.805 160 A HN 0.576 nan 8.150 nan 0.000 0.460 161 T N -3.689 110.840 114.554 -0.041 0.000 3.028 161 T HA 0.133 4.483 4.350 0.000 0.000 0.250 161 T C 1.716 176.399 174.700 -0.028 0.000 0.979 161 T CA 0.646 62.737 62.100 -0.014 0.000 1.004 161 T CB -0.205 68.668 68.868 0.008 0.000 1.120 161 T HN 0.295 nan 8.240 nan 0.000 0.482 162 K N 0.802 121.126 120.400 -0.126 0.000 2.113 162 K HA -0.052 4.268 4.320 0.000 0.000 0.208 162 K C 0.712 177.058 176.600 -0.423 0.000 1.047 162 K CA 1.573 57.667 56.287 -0.321 0.000 0.928 162 K CB -0.336 31.793 32.500 -0.618 0.000 0.716 162 K HN 0.465 nan 8.250 nan 0.000 0.446 163 F N 0.773 120.720 119.950 -0.005 0.000 2.641 163 F HA 0.203 4.730 4.527 0.000 0.000 0.302 163 F C 0.358 176.155 175.800 -0.004 0.000 1.098 163 F CA -1.088 56.910 58.000 -0.005 0.000 1.318 163 F CB 0.021 39.009 39.000 -0.020 0.000 1.035 163 F HN -0.091 nan 8.300 nan 0.000 0.551 164 N N 0.000 118.764 118.700 0.107 0.000 1.763 164 N HA 0.000 4.740 4.740 0.000 0.000 0.220 164 N CA 0.000 53.092 53.050 0.069 0.000 0.885 164 N CB 0.000 38.511 38.487 0.040 0.000 1.341 164 N HN 0.000 nan 8.380 nan 0.000 0.667