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 3oh5_1_I DATA FIRST_RESID 1 DATA SEQUENCE MKVILLEPLE NLGDVGQVVD VKPGYARNYL LPRGLAVLAT ESNLKALEAR DATA SEQUENCE IRAQAKRLAE RKAEAERLKE ILENLTLTIP VRAGETKIYG SVTAKDIAEA DATA SEQUENCE LSRQHGVTID PKRLALEKPI KELGEYVLTY KPHPEVPIQL KVSVVA 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 1 M HA 0.000 nan 4.480 nan 0.000 0.227 1 M C 0.000 176.324 176.300 0.040 0.000 1.140 1 M CA 0.000 55.322 55.300 0.036 0.000 0.988 1 M CB 0.000 32.629 32.600 0.048 0.000 1.302 2 K N 2.940 123.358 120.400 0.030 0.000 2.322 2 K HA 0.656 4.976 4.320 0.000 0.000 0.283 2 K C -0.001 176.618 176.600 0.031 0.000 1.042 2 K CA -0.328 55.977 56.287 0.029 0.000 0.958 2 K CB 0.855 33.367 32.500 0.020 0.000 0.984 2 K HN 0.514 nan 8.250 nan 0.000 0.473 3 V N -0.487 119.449 119.914 0.036 0.000 2.876 3 V HA 0.543 4.663 4.120 0.000 0.000 0.312 3 V C -0.109 176.001 176.094 0.027 0.000 1.085 3 V CA -1.183 61.137 62.300 0.033 0.000 0.945 3 V CB 1.864 33.714 31.823 0.044 0.000 1.017 3 V HN 0.602 nan 8.190 nan 0.000 0.428 4 I N 4.271 124.852 120.570 0.018 0.000 2.287 4 I HA 0.302 4.472 4.170 0.000 0.000 0.290 4 I C 0.188 176.312 176.117 0.012 0.000 1.069 4 I CA -0.306 61.002 61.300 0.013 0.000 1.237 4 I CB 0.833 38.837 38.000 0.007 0.000 1.418 4 I HN 0.509 nan 8.210 nan 0.000 0.481 5 L N 6.012 127.246 121.223 0.019 0.000 2.499 5 L HA 0.021 4.361 4.340 0.000 0.000 0.281 5 L C 1.056 177.930 176.870 0.006 0.000 1.234 5 L CA 0.325 55.175 54.840 0.018 0.000 0.839 5 L CB 0.495 42.571 42.059 0.028 0.000 1.104 5 L HN 0.661 nan 8.230 nan 0.000 0.500 6 L N 0.172 121.395 121.223 -0.001 0.000 2.670 6 L HA 0.189 4.529 4.340 0.000 0.000 0.177 6 L C 1.074 177.942 176.870 -0.003 0.000 1.181 6 L CA -0.207 54.630 54.840 -0.006 0.000 0.856 6 L CB -0.263 41.785 42.059 -0.017 0.000 1.205 6 L HN 0.531 nan 8.230 nan 0.000 0.506 7 E N 1.228 121.425 120.200 -0.005 0.000 2.901 7 E HA 0.051 4.401 4.350 0.000 0.000 0.284 7 E C -2.288 174.319 176.600 0.013 0.000 1.473 7 E CA -0.464 55.937 56.400 0.002 0.000 1.292 7 E CB -0.194 29.507 29.700 0.001 0.000 1.013 7 E HN 0.092 nan 8.360 nan 0.000 0.654 8 P HA 0.468 nan 4.420 nan 0.000 0.292 8 P C -1.300 176.023 177.300 0.039 0.000 1.313 8 P CA -0.516 62.600 63.100 0.026 0.000 0.965 8 P CB 1.412 33.124 31.700 0.020 0.000 1.303 9 L N -1.280 119.972 121.223 0.048 0.000 2.479 9 L HA 0.511 4.851 4.340 0.000 0.000 0.255 9 L C 0.120 177.020 176.870 0.051 0.000 1.026 9 L CA -1.178 53.701 54.840 0.064 0.000 0.842 9 L CB 1.439 43.559 42.059 0.102 0.000 1.444 9 L HN 0.257 nan 8.230 nan 0.000 0.409 10 E N 1.280 121.510 120.200 0.050 0.000 2.414 10 E HA -0.039 4.311 4.350 0.000 0.000 0.263 10 E C 0.450 177.065 176.600 0.024 0.000 1.000 10 E CA 0.641 57.059 56.400 0.031 0.000 0.914 10 E CB 0.585 30.300 29.700 0.026 0.000 0.948 10 E HN 0.725 nan 8.360 nan 0.000 0.444 11 N N 1.678 120.385 118.700 0.013 0.000 2.889 11 N HA -0.279 4.461 4.740 0.000 0.000 0.234 11 N C -0.575 174.942 175.510 0.011 0.000 0.915 11 N CA 2.102 55.154 53.050 0.004 0.000 1.025 11 N CB -1.139 37.341 38.487 -0.012 0.000 1.073 11 N HN 0.459 nan 8.380 nan 0.000 0.613 12 L N -5.201 116.038 121.223 0.027 0.000 2.555 12 L HA 0.832 5.172 4.340 0.000 0.000 0.264 12 L C 0.579 177.476 176.870 0.046 0.000 0.972 12 L CA -0.376 54.486 54.840 0.038 0.000 0.876 12 L CB 1.688 43.779 42.059 0.054 0.000 1.216 12 L HN -0.009 nan 8.230 nan 0.000 0.415 13 G N 1.190 110.011 108.800 0.034 0.000 2.449 13 G HA2 0.108 4.068 3.960 0.000 0.000 0.192 13 G HA3 0.108 4.068 3.960 0.000 0.000 0.192 13 G C -0.318 174.597 174.900 0.025 0.000 1.776 13 G CA -0.168 44.951 45.100 0.031 0.000 0.699 13 G HN 0.571 nan 8.290 nan 0.000 0.745 14 D N 1.690 122.101 120.400 0.018 0.000 2.923 14 D HA 0.018 4.658 4.640 0.000 0.000 0.220 14 D C 1.041 177.349 176.300 0.014 0.000 1.099 14 D CA 0.323 54.331 54.000 0.014 0.000 0.807 14 D CB 1.061 41.867 40.800 0.010 0.000 1.155 14 D HN 0.095 nan 8.370 nan 0.000 0.524 15 V N 3.563 123.483 119.914 0.011 0.000 3.388 15 V HA 0.118 4.238 4.120 0.000 0.000 0.301 15 V C 1.720 177.819 176.094 0.007 0.000 1.160 15 V CA 1.332 63.637 62.300 0.008 0.000 1.277 15 V CB 0.758 32.584 31.823 0.004 0.000 1.018 15 V HN 0.956 nan 8.190 nan 0.000 0.504 16 G N 2.509 111.312 108.800 0.006 0.000 2.413 16 G HA2 -0.405 3.555 3.960 0.000 0.000 0.259 16 G HA3 -0.405 3.555 3.960 0.000 0.000 0.259 16 G C 0.551 175.456 174.900 0.008 0.000 1.003 16 G CA 0.998 46.101 45.100 0.005 0.000 0.629 16 G HN 1.407 nan 8.290 nan 0.000 0.548 17 Q N 0.442 120.248 119.800 0.011 0.000 2.330 17 Q HA 0.447 4.787 4.340 0.000 0.000 0.279 17 Q C -0.028 175.981 176.000 0.016 0.000 1.024 17 Q CA -0.224 55.587 55.803 0.013 0.000 0.900 17 Q CB 0.799 29.545 28.738 0.015 0.000 1.221 17 Q HN 0.220 nan 8.270 nan 0.000 0.396 18 V N 5.125 125.048 119.914 0.015 0.000 2.439 18 V HA 0.504 4.624 4.120 0.000 0.000 0.282 18 V C -0.377 175.730 176.094 0.021 0.000 1.039 18 V CA -0.229 62.081 62.300 0.018 0.000 0.913 18 V CB 1.510 33.342 31.823 0.014 0.000 0.983 18 V HN 0.638 nan 8.190 nan 0.000 0.460 19 V N 4.785 124.716 119.914 0.029 0.000 3.087 19 V HA 0.653 4.773 4.120 0.000 0.000 0.306 19 V C -1.753 174.364 176.094 0.039 0.000 1.187 19 V CA -0.813 61.506 62.300 0.032 0.000 0.999 19 V CB 2.763 34.611 31.823 0.041 0.000 1.049 19 V HN 1.003 nan 8.190 nan 0.000 0.431 20 D N 4.513 124.933 120.400 0.033 0.000 2.168 20 D HA 0.608 5.248 4.640 0.000 0.000 0.246 20 D C -0.097 176.229 176.300 0.043 0.000 1.050 20 D CA -0.363 53.658 54.000 0.035 0.000 0.857 20 D CB 1.900 42.713 40.800 0.021 0.000 1.169 20 D HN 0.790 nan 8.370 nan 0.000 0.453 21 V N -1.529 118.424 119.914 0.066 0.000 3.141 21 V HA 0.607 4.727 4.120 0.000 0.000 0.312 21 V C -0.175 175.963 176.094 0.074 0.000 1.157 21 V CA -1.509 60.842 62.300 0.085 0.000 1.041 21 V CB 1.447 33.407 31.823 0.229 0.000 1.071 21 V HN 0.344 nan 8.190 nan 0.000 0.441 22 K N 2.661 123.097 120.400 0.060 0.000 2.472 22 K HA 0.246 4.566 4.320 0.000 0.000 0.280 22 K C -1.832 174.831 176.600 0.106 0.000 1.028 22 K CA -0.810 55.514 56.287 0.062 0.000 1.045 22 K CB 0.762 33.286 32.500 0.040 0.000 0.902 22 K HN 0.550 nan 8.250 nan 0.000 0.478 23 P HA -0.256 nan 4.420 nan 0.000 0.219 23 P C 1.012 178.362 177.300 0.082 0.000 1.158 23 P CA 1.675 64.814 63.100 0.065 0.000 0.895 23 P CB 0.143 31.869 31.700 0.043 0.000 0.792 24 G N -2.519 106.334 108.800 0.088 0.000 2.471 24 G HA2 -0.258 3.702 3.960 0.000 0.000 0.219 24 G HA3 -0.258 3.702 3.960 0.000 0.000 0.219 24 G C 1.522 176.504 174.900 0.137 0.000 1.125 24 G CA 0.303 45.457 45.100 0.090 0.000 0.775 24 G HN 0.287 nan 8.290 nan 0.000 0.548 25 Y N 1.481 121.799 120.300 0.029 0.000 2.153 25 Y HA 0.074 4.624 4.550 -0.000 0.000 0.289 25 Y C 2.955 178.912 175.900 0.094 0.000 1.127 25 Y CA 1.383 59.511 58.100 0.047 0.000 1.131 25 Y CB -0.046 38.430 38.460 0.027 0.000 0.995 25 Y HN 0.250 nan 8.280 nan 0.000 0.505 26 A N 1.010 123.892 122.820 0.103 0.000 1.841 26 A HA -0.228 4.092 4.320 0.000 0.000 0.216 26 A C 2.199 179.772 177.584 -0.020 0.000 1.199 26 A CA 2.038 54.082 52.037 0.012 0.000 0.621 26 A CB -0.849 18.187 19.000 0.059 0.000 0.835 26 A HN 0.519 nan 8.150 nan 0.000 0.445 27 R N -0.668 119.840 120.500 0.013 0.000 2.117 27 R HA -0.140 4.200 4.340 0.000 0.000 0.243 27 R C 0.962 177.259 176.300 -0.006 0.000 1.143 27 R CA 1.593 57.696 56.100 0.004 0.000 0.968 27 R CB -0.311 29.999 30.300 0.017 0.000 0.863 27 R HN 0.494 nan 8.270 nan 0.000 0.444 28 N N -1.723 116.980 118.700 0.005 0.000 2.220 28 N HA 0.008 4.748 4.740 0.000 0.000 0.195 28 N C 0.257 175.796 175.510 0.049 0.000 1.123 28 N CA 0.451 53.514 53.050 0.022 0.000 0.874 28 N CB 0.516 39.029 38.487 0.043 0.000 0.995 28 N HN 0.197 nan 8.380 nan 0.000 0.498 29 Y N 0.337 120.509 120.300 -0.213 0.000 3.223 29 Y HA 0.306 4.856 4.550 -0.000 0.000 0.159 29 Y C 1.730 177.473 175.900 -0.262 0.000 0.875 29 Y CA -0.054 57.876 58.100 -0.284 0.000 1.850 29 Y CB -0.471 37.654 38.460 -0.558 0.000 1.362 29 Y HN -0.266 nan 8.280 nan 0.000 0.341 30 L N 0.520 121.575 121.223 -0.280 0.000 1.980 30 L HA -0.346 3.994 4.340 0.000 0.000 0.232 30 L C 2.287 179.046 176.870 -0.186 0.000 1.092 30 L CA 1.748 56.440 54.840 -0.246 0.000 0.808 30 L CB -1.234 40.744 42.059 -0.135 0.000 0.908 30 L HN 0.338 nan 8.230 nan 0.000 0.442 31 L N -0.624 120.530 121.223 -0.115 0.000 2.043 31 L HA -0.162 4.178 4.340 0.000 0.000 0.212 31 L C 0.443 177.254 176.870 -0.097 0.000 1.075 31 L CA 2.348 57.138 54.840 -0.083 0.000 0.752 31 L CB -2.841 39.189 42.059 -0.048 0.000 0.891 31 L HN 0.238 nan 8.230 nan 0.000 0.432 32 P HA -0.159 nan 4.420 nan 0.000 0.214 32 P C 1.455 178.675 177.300 -0.134 0.000 1.163 32 P CA 1.527 64.564 63.100 -0.104 0.000 0.889 32 P CB -0.090 31.551 31.700 -0.099 0.000 0.790 33 R N -1.795 118.575 120.500 -0.217 0.000 2.313 33 R HA 0.243 4.583 4.340 0.000 0.000 0.199 33 R C 1.222 177.418 176.300 -0.174 0.000 0.958 33 R CA 0.698 56.659 56.100 -0.232 0.000 1.047 33 R CB -0.516 29.542 30.300 -0.404 0.000 0.955 33 R HN 0.207 nan 8.270 nan 0.000 0.481 34 G N 1.494 110.208 108.800 -0.143 0.000 2.143 34 G HA2 -0.251 3.709 3.960 0.000 0.000 0.248 34 G HA3 -0.251 3.709 3.960 0.000 0.000 0.248 34 G C 0.476 175.318 174.900 -0.097 0.000 0.991 34 G CA 0.139 45.179 45.100 -0.100 0.000 0.689 34 G HN 0.336 nan 8.290 nan 0.000 0.522 35 L N -1.421 119.724 121.223 -0.131 0.000 2.653 35 L HA 0.687 5.027 4.340 0.000 0.000 0.232 35 L C 0.940 177.777 176.870 -0.055 0.000 1.169 35 L CA 0.446 55.228 54.840 -0.096 0.000 0.951 35 L CB -0.695 41.288 42.059 -0.125 0.000 1.181 35 L HN 0.953 nan 8.230 nan 0.000 0.460 36 A N -0.890 121.899 122.820 -0.052 0.000 2.402 36 A HA 0.710 5.030 4.320 0.000 0.000 0.295 36 A C -1.329 176.240 177.584 -0.025 0.000 1.001 36 A CA -0.478 51.544 52.037 -0.024 0.000 0.592 36 A CB 0.904 19.902 19.000 -0.004 0.000 1.404 36 A HN -0.174 nan 8.150 nan 0.000 0.493 37 V N -0.615 119.292 119.914 -0.010 0.000 3.182 37 V HA 0.589 4.709 4.120 0.000 0.000 0.308 37 V C -1.084 175.011 176.094 0.001 0.000 1.240 37 V CA -0.731 61.563 62.300 -0.010 0.000 1.063 37 V CB 1.904 33.721 31.823 -0.009 0.000 1.076 37 V HN 0.882 nan 8.190 nan 0.000 0.446 38 L N 1.494 122.717 121.223 0.001 0.000 2.349 38 L HA 0.549 4.889 4.340 0.000 0.000 0.275 38 L C 1.121 177.996 176.870 0.008 0.000 1.115 38 L CA 0.244 55.088 54.840 0.007 0.000 0.820 38 L CB 0.545 42.608 42.059 0.006 0.000 1.135 38 L HN 0.782 nan 8.230 nan 0.000 0.445 39 A N 1.362 124.189 122.820 0.012 0.000 2.626 39 A HA 0.169 4.489 4.320 0.000 0.000 0.238 39 A C 0.932 178.520 177.584 0.008 0.000 1.641 39 A CA 0.098 52.141 52.037 0.011 0.000 1.449 39 A CB -1.689 17.319 19.000 0.014 0.000 0.888 39 A HN 0.785 nan 8.150 nan 0.000 0.628 40 T N -2.959 111.598 114.554 0.006 0.000 2.898 40 T HA 0.179 4.529 4.350 0.000 0.000 0.301 40 T C 0.905 175.607 174.700 0.004 0.000 1.049 40 T CA -0.030 62.072 62.100 0.004 0.000 1.095 40 T CB 0.742 69.612 68.868 0.003 0.000 0.976 40 T HN 0.516 nan 8.240 nan 0.000 0.539 41 E N 1.435 121.637 120.200 0.003 0.000 2.070 41 E HA -0.168 4.182 4.350 0.000 0.000 0.197 41 E C 2.330 178.931 176.600 0.002 0.000 1.004 41 E CA 1.587 57.989 56.400 0.003 0.000 0.805 41 E CB -0.372 29.329 29.700 0.002 0.000 0.744 41 E HN 0.721 nan 8.360 nan 0.000 0.451 42 S N 1.053 116.753 115.700 0.001 0.000 2.398 42 S HA -0.185 4.285 4.470 0.000 0.000 0.220 42 S C 1.674 176.274 174.600 -0.000 0.000 1.038 42 S CA 1.518 59.718 58.200 0.000 0.000 1.080 42 S CB -0.380 62.820 63.200 -0.001 0.000 1.039 42 S HN 0.273 nan 8.310 nan 0.000 0.419 43 N N 1.724 120.424 118.700 -0.000 0.000 2.061 43 N HA -0.108 4.632 4.740 0.000 0.000 0.193 43 N C 1.818 177.328 175.510 0.001 0.000 1.030 43 N CA 0.995 54.045 53.050 -0.001 0.000 0.856 43 N CB -0.942 37.544 38.487 -0.001 0.000 1.023 43 N HN 0.320 nan 8.380 nan 0.000 0.424 44 L N 1.130 122.354 121.223 0.002 0.000 2.010 44 L HA -0.283 4.057 4.340 0.000 0.000 0.219 44 L C 2.559 179.430 176.870 0.002 0.000 1.077 44 L CA 2.035 56.877 54.840 0.003 0.000 0.773 44 L CB -0.445 41.616 42.059 0.003 0.000 0.892 44 L HN 0.405 nan 8.230 nan 0.000 0.436 45 K N -0.196 120.205 120.400 0.001 0.000 2.076 45 K HA -0.024 4.296 4.320 0.000 0.000 0.204 45 K C 2.045 178.645 176.600 -0.000 0.000 1.051 45 K CA 1.087 57.375 56.287 0.001 0.000 0.949 45 K CB -0.353 32.147 32.500 0.000 0.000 0.726 45 K HN 0.139 nan 8.250 nan 0.000 0.443 46 A N 1.485 124.305 122.820 -0.001 0.000 2.024 46 A HA -0.106 4.214 4.320 0.000 0.000 0.220 46 A C 2.129 179.712 177.584 -0.001 0.000 1.164 46 A CA 1.382 53.419 52.037 -0.001 0.000 0.643 46 A CB -0.601 18.398 19.000 -0.002 0.000 0.806 46 A HN 0.426 nan 8.150 nan 0.000 0.451 47 L N -0.464 120.758 121.223 -0.001 0.000 2.005 47 L HA -0.110 4.230 4.340 0.000 0.000 0.207 47 L C 2.268 179.138 176.870 -0.001 0.000 1.072 47 L CA 2.356 57.196 54.840 -0.001 0.000 0.744 47 L CB -0.556 41.504 42.059 0.001 0.000 0.895 47 L HN 0.375 nan 8.230 nan 0.000 0.433 48 E N 0.216 120.416 120.200 -0.000 0.000 2.086 48 E HA -0.343 4.007 4.350 0.000 0.000 0.205 48 E C 2.049 178.648 176.600 -0.001 0.000 1.027 48 E CA 1.702 58.102 56.400 -0.000 0.000 0.830 48 E CB -0.491 29.209 29.700 -0.000 0.000 0.751 48 E HN 0.639 nan 8.360 nan 0.000 0.456 49 A N 1.562 124.381 122.820 -0.001 0.000 1.852 49 A HA -0.282 4.038 4.320 0.000 0.000 0.217 49 A C 2.263 179.846 177.584 -0.002 0.000 1.215 49 A CA 2.294 54.331 52.037 -0.002 0.000 0.641 49 A CB -0.827 18.172 19.000 -0.002 0.000 0.838 49 A HN 0.250 nan 8.150 nan 0.000 0.450 50 R N -1.126 119.372 120.500 -0.003 0.000 2.113 50 R HA -0.169 4.171 4.340 0.000 0.000 0.244 50 R C 2.031 178.329 176.300 -0.004 0.000 1.142 50 R CA 1.687 57.785 56.100 -0.003 0.000 0.953 50 R CB -0.586 29.712 30.300 -0.003 0.000 0.860 50 R HN 0.522 nan 8.270 nan 0.000 0.438 51 I N 1.419 121.987 120.570 -0.003 0.000 2.454 51 I HA -0.276 3.894 4.170 0.000 0.000 0.254 51 I C 2.474 178.589 176.117 -0.004 0.000 1.156 51 I CA 1.463 62.761 61.300 -0.003 0.000 1.433 51 I CB -0.623 37.376 38.000 -0.002 0.000 1.082 51 I HN 0.304 nan 8.210 nan 0.000 0.432 52 R N 0.925 121.422 120.500 -0.004 0.000 2.057 52 R HA 0.065 4.405 4.340 0.000 0.000 0.224 52 R C 2.371 178.668 176.300 -0.005 0.000 1.136 52 R CA 1.109 57.207 56.100 -0.004 0.000 0.968 52 R CB -0.873 29.426 30.300 -0.003 0.000 0.863 52 R HN 0.071 nan 8.270 nan 0.000 0.433 53 A N 1.792 124.610 122.820 -0.004 0.000 1.837 53 A HA -0.235 4.085 4.320 0.000 0.000 0.216 53 A C 2.204 179.784 177.584 -0.006 0.000 1.210 53 A CA 1.656 53.691 52.037 -0.004 0.000 0.632 53 A CB -1.024 17.974 19.000 -0.003 0.000 0.843 53 A HN 0.461 nan 8.150 nan 0.000 0.448 54 Q N -0.428 119.368 119.800 -0.006 0.000 2.576 54 Q HA -0.074 4.266 4.340 0.000 0.000 0.218 54 Q C 1.613 177.606 176.000 -0.012 0.000 0.983 54 Q CA 1.127 56.925 55.803 -0.008 0.000 0.920 54 Q CB -0.292 28.441 28.738 -0.008 0.000 0.973 54 Q HN 0.637 nan 8.270 nan 0.000 0.528 55 A N 0.081 122.895 122.820 -0.011 0.000 2.288 55 A HA 0.014 4.334 4.320 0.000 0.000 0.216 55 A C 1.534 179.109 177.584 -0.014 0.000 1.199 55 A CA 0.456 52.485 52.037 -0.013 0.000 0.891 55 A CB 0.298 19.291 19.000 -0.011 0.000 0.923 55 A HN 0.295 nan 8.150 nan 0.000 0.500 56 K N -1.148 119.245 120.400 -0.011 0.000 2.402 56 K HA 0.318 4.638 4.320 0.000 0.000 0.203 56 K C 1.507 178.101 176.600 -0.009 0.000 1.077 56 K CA 0.157 56.438 56.287 -0.010 0.000 1.051 56 K CB 0.143 32.639 32.500 -0.006 0.000 0.907 56 K HN 0.155 nan 8.250 nan 0.000 0.554 57 R N 0.632 121.126 120.500 -0.009 0.000 2.075 57 R HA 0.233 4.573 4.340 0.000 0.000 0.220 57 R C 1.556 177.849 176.300 -0.012 0.000 1.118 57 R CA 0.569 56.665 56.100 -0.007 0.000 0.986 57 R CB -0.094 30.203 30.300 -0.005 0.000 0.884 57 R HN 0.296 nan 8.270 nan 0.000 0.439 58 L N 0.973 122.184 121.223 -0.020 0.000 2.675 58 L HA 0.082 4.422 4.340 0.000 0.000 0.238 58 L C 0.665 177.506 176.870 -0.048 0.000 1.155 58 L CA 0.343 55.162 54.840 -0.035 0.000 0.881 58 L CB 0.182 42.219 42.059 -0.037 0.000 1.008 58 L HN 0.205 nan 8.230 nan 0.000 0.443 59 A N -1.447 121.353 122.820 -0.032 0.000 2.842 59 A HA 0.230 4.550 4.320 0.000 0.000 0.298 59 A C 1.128 178.702 177.584 -0.016 0.000 1.293 59 A CA -0.168 51.851 52.037 -0.030 0.000 0.959 59 A CB -0.016 18.971 19.000 -0.021 0.000 1.119 59 A HN 0.298 nan 8.150 nan 0.000 0.564 60 E N -0.851 119.341 120.200 -0.013 0.000 2.536 60 E HA 0.213 4.563 4.350 0.000 0.000 0.220 60 E C 1.368 177.979 176.600 0.019 0.000 0.876 60 E CA 0.366 56.769 56.400 0.005 0.000 1.190 60 E CB 0.315 30.020 29.700 0.008 0.000 1.191 60 E HN 0.312 nan 8.360 nan 0.000 0.557 61 R N -0.075 120.425 120.500 0.000 0.000 2.317 61 R HA 0.259 4.599 4.340 0.000 0.000 0.208 61 R C 1.065 177.350 176.300 -0.025 0.000 0.914 61 R CA 0.377 56.495 56.100 0.029 0.000 1.060 61 R CB 0.425 30.731 30.300 0.010 0.000 1.015 61 R HN -0.208 nan 8.270 nan 0.000 0.498 62 K N -0.890 119.479 120.400 -0.052 0.000 2.501 62 K HA 0.350 4.670 4.320 0.000 0.000 0.204 62 K C 0.275 176.884 176.600 0.016 0.000 1.067 62 K CA 0.174 56.437 56.287 -0.039 0.000 1.060 62 K CB 1.410 33.846 32.500 -0.107 0.000 0.873 62 K HN 0.092 nan 8.250 nan 0.000 0.540 63 A N 0.265 123.102 122.820 0.028 0.000 2.229 63 A HA 0.114 4.434 4.320 0.000 0.000 0.211 63 A C 1.113 178.722 177.584 0.041 0.000 1.193 63 A CA 0.333 52.386 52.037 0.027 0.000 0.879 63 A CB 0.338 19.348 19.000 0.017 0.000 0.911 63 A HN 0.052 nan 8.150 nan 0.000 0.492 64 E N -0.746 119.492 120.200 0.063 0.000 2.485 64 E HA 0.261 4.611 4.350 0.000 0.000 0.213 64 E C 1.495 178.143 176.600 0.080 0.000 0.923 64 E CA 0.788 57.226 56.400 0.063 0.000 1.054 64 E CB -0.304 29.432 29.700 0.060 0.000 1.077 64 E HN 0.415 nan 8.360 nan 0.000 0.509 65 A N 1.378 124.271 122.820 0.123 0.000 2.235 65 A HA -0.040 4.280 4.320 0.000 0.000 0.208 65 A C 1.326 178.966 177.584 0.094 0.000 1.172 65 A CA 0.728 52.843 52.037 0.130 0.000 0.786 65 A CB 0.004 19.148 19.000 0.240 0.000 0.804 65 A HN -0.036 nan 8.150 nan 0.000 0.479 66 E N -0.758 119.486 120.200 0.073 0.000 2.572 66 E HA 0.098 4.448 4.350 0.000 0.000 0.220 66 E C 0.057 176.679 176.600 0.036 0.000 0.945 66 E CA 0.029 56.459 56.400 0.051 0.000 1.070 66 E CB 0.404 30.131 29.700 0.045 0.000 1.090 66 E HN 0.515 nan 8.360 nan 0.000 0.506 67 R N 0.994 121.516 120.500 0.037 0.000 3.194 67 R HA 0.436 4.776 4.340 0.000 0.000 0.306 67 R C 0.613 176.926 176.300 0.022 0.000 1.347 67 R CA 0.042 56.158 56.100 0.026 0.000 1.540 67 R CB 0.536 30.851 30.300 0.025 0.000 1.352 67 R HN 0.034 nan 8.270 nan 0.000 0.621 68 L N -1.496 119.737 121.223 0.017 0.000 1.839 68 L HA -0.057 4.283 4.340 0.000 0.000 0.210 68 L C 0.672 177.541 176.870 -0.001 0.000 1.249 68 L CA 0.213 55.055 54.840 0.004 0.000 1.364 68 L CB -0.193 41.868 42.059 0.004 0.000 2.621 68 L HN 0.066 nan 8.230 nan 0.000 0.494 69 K N 0.776 121.185 120.400 0.014 0.000 2.616 69 K HA -0.025 4.295 4.320 0.000 0.000 0.192 69 K C 0.401 177.009 176.600 0.012 0.000 1.031 69 K CA 1.061 57.356 56.287 0.015 0.000 1.004 69 K CB 0.217 32.735 32.500 0.031 0.000 0.810 69 K HN 0.443 nan 8.250 nan 0.000 0.497 70 E N -0.282 119.924 120.200 0.010 0.000 2.541 70 E HA 0.024 4.374 4.350 0.000 0.000 0.219 70 E C 1.619 178.223 176.600 0.007 0.000 0.922 70 E CA 0.164 56.570 56.400 0.010 0.000 1.095 70 E CB 0.388 30.095 29.700 0.012 0.000 1.112 70 E HN 0.459 nan 8.360 nan 0.000 0.516 71 I N -2.602 117.970 120.570 0.004 0.000 2.867 71 I HA 0.067 4.237 4.170 0.000 0.000 0.265 71 I C 1.343 177.463 176.117 0.004 0.000 1.162 71 I CA 0.362 61.666 61.300 0.006 0.000 1.471 71 I CB 0.229 38.233 38.000 0.006 0.000 1.123 71 I HN -0.092 nan 8.210 nan 0.000 0.440 72 L N 1.171 122.387 121.223 -0.012 0.000 2.693 72 L HA 0.211 4.551 4.340 0.000 0.000 0.235 72 L C 1.826 178.686 176.870 -0.017 0.000 1.127 72 L CA 0.753 55.577 54.840 -0.027 0.000 0.914 72 L CB -0.083 41.931 42.059 -0.076 0.000 1.193 72 L HN 0.316 nan 8.230 nan 0.000 0.502 73 E N 0.007 120.205 120.200 -0.004 0.000 2.481 73 E HA -0.062 4.288 4.350 0.000 0.000 0.195 73 E C 1.224 177.828 176.600 0.008 0.000 1.047 73 E CA 0.763 57.165 56.400 0.004 0.000 0.867 73 E CB 0.331 30.037 29.700 0.009 0.000 0.858 73 E HN 0.476 nan 8.360 nan 0.000 0.513 74 N N -0.989 117.717 118.700 0.009 0.000 2.684 74 N HA 0.123 4.863 4.740 0.000 0.000 0.220 74 N C -0.683 174.839 175.510 0.019 0.000 1.037 74 N CA -0.298 52.760 53.050 0.013 0.000 0.975 74 N CB 0.101 38.595 38.487 0.012 0.000 1.426 74 N HN 0.054 nan 8.380 nan 0.000 0.450 75 L N 2.416 123.656 121.223 0.028 0.000 2.455 75 L HA 0.229 4.569 4.340 0.000 0.000 0.272 75 L C 0.454 177.353 176.870 0.049 0.000 1.174 75 L CA 0.287 55.161 54.840 0.058 0.000 0.869 75 L CB 0.134 42.251 42.059 0.097 0.000 1.130 75 L HN 0.383 nan 8.230 nan 0.000 0.474 76 T N 2.419 117.015 114.554 0.071 0.000 2.889 76 T HA 0.542 4.892 4.350 0.000 0.000 0.278 76 T C 0.987 175.716 174.700 0.047 0.000 0.995 76 T CA -0.528 61.596 62.100 0.040 0.000 0.966 76 T CB 0.791 69.680 68.868 0.034 0.000 1.237 76 T HN 0.549 nan 8.240 nan 0.000 0.591 77 L N -0.830 120.397 121.223 0.006 0.000 2.541 77 L HA 0.336 4.676 4.340 0.000 0.000 0.187 77 L C 0.320 177.214 176.870 0.040 0.000 1.098 77 L CA -0.314 54.508 54.840 -0.030 0.000 0.846 77 L CB -0.823 41.193 42.059 -0.072 0.000 1.151 77 L HN 0.846 nan 8.230 nan 0.000 0.492 78 T N 3.039 117.611 114.554 0.031 0.000 0.587 78 T HA -0.114 4.236 4.350 0.000 0.000 0.768 78 T C -0.661 174.055 174.700 0.027 0.000 0.992 78 T CA 0.281 62.398 62.100 0.029 0.000 4.050 78 T CB -0.444 68.443 68.868 0.032 0.000 2.287 78 T HN 0.061 nan 8.240 nan 0.000 0.395 79 I N 5.875 126.456 120.570 0.019 0.000 2.498 79 I HA 0.381 4.551 4.170 0.000 0.000 0.290 79 I C -2.211 173.909 176.117 0.005 0.000 1.032 79 I CA -3.021 58.289 61.300 0.016 0.000 1.073 79 I CB 1.826 39.837 38.000 0.019 0.000 1.251 79 I HN 0.244 nan 8.210 nan 0.000 0.426 80 P HA 0.167 nan 4.420 nan 0.000 0.237 80 P C -0.281 177.013 177.300 -0.010 0.000 1.788 80 P CA -0.020 63.077 63.100 -0.005 0.000 1.061 80 P CB 0.017 31.719 31.700 0.003 0.000 1.967 81 V N 2.863 122.762 119.914 -0.025 0.000 2.567 81 V HA 0.255 4.375 4.120 0.000 0.000 0.289 81 V C 1.112 177.153 176.094 -0.087 0.000 1.049 81 V CA -0.720 61.558 62.300 -0.037 0.000 0.969 81 V CB 1.198 32.998 31.823 -0.039 0.000 0.995 81 V HN 0.291 nan 8.190 nan 0.000 0.471 82 R N 2.721 123.182 120.500 -0.065 0.000 2.401 82 R HA 0.546 4.886 4.340 0.000 0.000 0.299 82 R C -0.220 175.709 176.300 -0.618 0.000 1.064 82 R CA 0.491 56.519 56.100 -0.121 0.000 1.000 82 R CB 0.333 30.724 30.300 0.153 0.000 0.973 82 R HN 0.958 nan 8.270 nan 0.000 0.438 83 A N 2.298 124.521 122.820 -0.994 0.000 2.581 83 A HA 0.657 4.977 4.320 0.000 0.000 0.290 83 A C -0.896 176.112 177.584 -0.961 0.000 1.119 83 A CA -0.422 50.722 52.037 -1.487 0.000 0.670 83 A CB 1.768 20.424 19.000 -0.574 0.000 1.280 83 A HN 0.724 nan 8.150 nan 0.000 0.425 84 G N 0.476 109.003 108.800 -0.454 0.000 3.881 84 G HA2 0.547 4.507 3.960 0.000 0.000 0.319 84 G HA3 0.547 4.507 3.960 0.000 0.000 0.319 84 G C -0.039 174.877 174.900 0.026 0.000 1.472 84 G CA 0.567 45.683 45.100 0.026 0.000 0.851 84 G HN 0.927 nan 8.290 nan 0.000 0.495 85 E N 0.061 120.244 120.200 -0.028 0.000 2.952 85 E HA -0.291 4.059 4.350 0.000 0.000 0.355 85 E C 1.541 178.130 176.600 -0.018 0.000 1.430 85 E CA 1.575 57.967 56.400 -0.015 0.000 1.310 85 E CB -1.447 28.260 29.700 0.012 0.000 1.735 85 E HN 0.396 nan 8.360 nan 0.000 0.535 86 T N 1.601 116.158 114.554 0.006 0.000 2.523 86 T HA -0.116 4.234 4.350 0.000 0.000 0.253 86 T C 0.843 175.558 174.700 0.024 0.000 1.139 86 T CA 1.597 63.704 62.100 0.011 0.000 1.230 86 T CB -0.258 68.623 68.868 0.022 0.000 0.871 86 T HN 0.110 nan 8.240 nan 0.000 0.396 87 K N 2.219 122.653 120.400 0.057 0.000 2.453 87 K HA 0.081 4.401 4.320 0.000 0.000 0.280 87 K C -0.151 176.510 176.600 0.101 0.000 1.045 87 K CA 0.135 56.476 56.287 0.090 0.000 1.059 87 K CB -0.353 32.216 32.500 0.116 0.000 0.901 87 K HN 0.217 nan 8.250 nan 0.000 0.475 88 I N 5.461 126.076 120.570 0.076 0.000 2.720 88 I HA -0.055 4.115 4.170 0.000 0.000 0.287 88 I C 0.962 177.214 176.117 0.226 0.000 1.090 88 I CA -0.157 61.162 61.300 0.033 0.000 1.384 88 I CB 0.487 38.504 38.000 0.028 0.000 1.420 88 I HN 0.617 nan 8.210 nan 0.000 0.575 89 Y N 3.328 123.640 120.300 0.020 0.000 2.475 89 Y HA 0.145 4.695 4.550 -0.000 0.000 0.247 89 Y C 1.801 177.710 175.900 0.015 0.000 1.023 89 Y CA -0.527 57.582 58.100 0.015 0.000 1.058 89 Y CB -1.262 37.205 38.460 0.013 0.000 1.033 89 Y HN 0.506 nan 8.280 nan 0.000 0.472 90 G N 1.558 110.484 108.800 0.211 0.000 2.439 90 G HA2 0.318 4.278 3.960 0.000 0.000 0.298 90 G HA3 0.318 4.278 3.960 0.000 0.000 0.298 90 G C 0.088 175.033 174.900 0.075 0.000 1.044 90 G CA -0.115 45.050 45.100 0.109 0.000 1.168 90 G HN 0.398 nan 8.290 nan 0.000 0.433 91 S N 0.913 116.650 115.700 0.062 0.000 2.559 91 S HA 0.025 4.495 4.470 0.000 0.000 0.282 91 S C 0.466 175.084 174.600 0.030 0.000 1.336 91 S CA -0.394 57.832 58.200 0.045 0.000 1.037 91 S CB 1.690 64.910 63.200 0.033 0.000 0.853 91 S HN 1.153 nan 8.310 nan 0.000 0.523 92 V N 4.108 124.035 119.914 0.022 0.000 2.304 92 V HA 0.457 4.577 4.120 0.000 0.000 0.262 92 V C 0.675 176.764 176.094 -0.008 0.000 1.061 92 V CA 0.178 62.485 62.300 0.012 0.000 0.872 92 V CB -0.277 31.559 31.823 0.022 0.000 1.077 92 V HN 1.254 nan 8.190 nan 0.000 0.480 93 T N 4.021 118.572 114.554 -0.005 0.000 2.793 93 T HA 0.581 4.931 4.350 0.000 0.000 0.299 93 T C 1.380 176.072 174.700 -0.013 0.000 1.038 93 T CA 0.140 62.233 62.100 -0.013 0.000 0.948 93 T CB 1.274 70.138 68.868 -0.006 0.000 1.231 93 T HN 0.919 nan 8.240 nan 0.000 0.538 94 A N 0.303 123.116 122.820 -0.011 0.000 1.930 94 A HA 0.070 4.390 4.320 0.000 0.000 0.215 94 A C 2.321 179.907 177.584 0.004 0.000 1.176 94 A CA 0.735 52.770 52.037 -0.003 0.000 0.632 94 A CB -0.694 18.306 19.000 -0.001 0.000 0.819 94 A HN 0.852 nan 8.150 nan 0.000 0.445 95 K N 0.204 120.606 120.400 0.003 0.000 2.147 95 K HA -0.143 4.177 4.320 0.000 0.000 0.205 95 K C 1.077 177.679 176.600 0.004 0.000 1.049 95 K CA 1.326 57.616 56.287 0.005 0.000 0.936 95 K CB -0.279 32.223 32.500 0.004 0.000 0.722 95 K HN 0.420 nan 8.250 nan 0.000 0.446 96 D N 1.514 121.915 120.400 0.002 0.000 2.088 96 D HA -0.107 4.533 4.640 0.000 0.000 0.196 96 D C 2.112 178.411 176.300 -0.003 0.000 0.983 96 D CA 1.038 55.039 54.000 0.002 0.000 0.846 96 D CB -0.446 40.357 40.800 0.005 0.000 0.992 96 D HN 0.077 nan 8.370 nan 0.000 0.448 97 I N 1.654 122.221 120.570 -0.005 0.000 2.091 97 I HA -0.373 3.797 4.170 0.000 0.000 0.240 97 I C 2.602 178.706 176.117 -0.022 0.000 1.046 97 I CA 1.587 62.879 61.300 -0.014 0.000 1.306 97 I CB -0.486 37.508 38.000 -0.011 0.000 1.018 97 I HN -0.045 nan 8.210 nan 0.000 0.404 98 A N 0.443 123.259 122.820 -0.007 0.000 1.859 98 A HA -0.362 3.958 4.320 0.000 0.000 0.218 98 A C 2.288 179.863 177.584 -0.016 0.000 1.209 98 A CA 2.479 54.513 52.037 -0.005 0.000 0.639 98 A CB -1.099 17.911 19.000 0.017 0.000 0.835 98 A HN 0.595 nan 8.150 nan 0.000 0.450 99 E N -0.234 119.962 120.200 -0.006 0.000 2.045 99 E HA -0.231 4.119 4.350 0.000 0.000 0.212 99 E C 1.792 178.385 176.600 -0.012 0.000 1.039 99 E CA 1.664 58.061 56.400 -0.005 0.000 0.860 99 E CB -0.357 29.343 29.700 0.000 0.000 0.776 99 E HN 0.531 nan 8.360 nan 0.000 0.467 100 A N 0.199 123.011 122.820 -0.014 0.000 2.261 100 A HA 0.030 4.350 4.320 0.000 0.000 0.208 100 A C 1.605 179.164 177.584 -0.041 0.000 1.223 100 A CA 0.262 52.290 52.037 -0.014 0.000 0.833 100 A CB -0.086 18.911 19.000 -0.004 0.000 0.830 100 A HN 0.374 nan 8.150 nan 0.000 0.483 101 L N -1.233 119.950 121.223 -0.066 0.000 2.425 101 L HA 0.181 4.521 4.340 0.000 0.000 0.215 101 L C 2.252 179.070 176.870 -0.087 0.000 1.065 101 L CA 2.040 56.802 54.840 -0.130 0.000 0.842 101 L CB -0.704 41.261 42.059 -0.156 0.000 1.033 101 L HN 0.301 nan 8.230 nan 0.000 0.474 102 S N -0.351 115.320 115.700 -0.048 0.000 2.469 102 S HA -0.104 4.366 4.470 0.000 0.000 0.238 102 S C 1.771 176.371 174.600 -0.001 0.000 0.998 102 S CA 1.306 59.493 58.200 -0.022 0.000 0.957 102 S CB -0.137 63.056 63.200 -0.012 0.000 0.764 102 S HN 0.616 nan 8.310 nan 0.000 0.514 103 R N -1.017 119.485 120.500 0.004 0.000 2.568 103 R HA 0.295 4.635 4.340 0.000 0.000 0.254 103 R C 2.152 178.482 176.300 0.050 0.000 0.925 103 R CA 0.086 56.200 56.100 0.023 0.000 1.025 103 R CB -0.221 30.088 30.300 0.015 0.000 1.428 103 R HN 0.376 nan 8.270 nan 0.000 0.573 104 Q N 0.338 120.183 119.800 0.075 0.000 2.165 104 Q HA -0.009 4.331 4.340 0.000 0.000 0.197 104 Q C 1.111 177.295 176.000 0.305 0.000 0.952 104 Q CA 1.252 57.156 55.803 0.169 0.000 0.848 104 Q CB 0.406 29.255 28.738 0.186 0.000 0.931 104 Q HN 0.553 nan 8.270 nan 0.000 0.470 105 H N -3.047 116.014 119.070 -0.015 0.000 2.481 105 H HA 0.303 4.859 4.556 0.000 0.000 0.291 105 H C 0.971 176.290 175.328 -0.016 0.000 1.009 105 H CA 0.317 56.355 56.048 -0.016 0.000 1.282 105 H CB 1.492 31.241 29.762 -0.022 0.000 1.457 105 H HN 0.434 nan 8.280 nan 0.000 0.525 106 G N 0.987 109.850 108.800 0.106 0.000 2.813 106 G HA2 -0.204 3.756 3.960 0.000 0.000 0.194 106 G HA3 -0.204 3.756 3.960 0.000 0.000 0.194 106 G C 0.226 175.133 174.900 0.011 0.000 1.010 106 G CA 0.036 45.163 45.100 0.044 0.000 0.771 106 G HN 0.126 nan 8.290 nan 0.000 0.485 107 V N 1.981 121.890 119.914 -0.008 0.000 3.209 107 V HA 0.339 4.459 4.120 0.000 0.000 0.305 107 V C 1.023 177.095 176.094 -0.036 0.000 1.127 107 V CA 1.231 63.511 62.300 -0.034 0.000 1.235 107 V CB 1.073 32.851 31.823 -0.076 0.000 0.987 107 V HN 0.364 nan 8.190 nan 0.000 0.499 108 T N 5.284 119.819 114.554 -0.030 0.000 2.794 108 T HA 0.760 5.110 4.350 0.000 0.000 0.280 108 T C -0.261 174.433 174.700 -0.011 0.000 0.987 108 T CA -0.135 61.957 62.100 -0.012 0.000 0.993 108 T CB 0.620 69.492 68.868 0.006 0.000 0.939 108 T HN 0.643 nan 8.240 nan 0.000 0.449 109 I N -1.050 119.531 120.570 0.018 0.000 3.149 109 I HA 0.530 4.700 4.170 0.000 0.000 0.310 109 I C -1.532 174.658 176.117 0.121 0.000 1.343 109 I CA -1.335 60.021 61.300 0.093 0.000 0.955 109 I CB 2.240 40.259 38.000 0.031 0.000 1.309 109 I HN 0.320 nan 8.210 nan 0.000 0.478 110 D N 4.206 124.721 120.400 0.191 0.000 2.225 110 D HA 0.244 4.884 4.640 0.000 0.000 0.248 110 D C -1.895 174.467 176.300 0.103 0.000 1.096 110 D CA -1.180 52.878 54.000 0.098 0.000 0.863 110 D CB 1.931 42.752 40.800 0.035 0.000 1.156 110 D HN 0.411 nan 8.370 nan 0.000 0.450 111 P HA -0.062 nan 4.420 nan 0.000 0.239 111 P C 0.490 177.799 177.300 0.015 0.000 1.184 111 P CA 0.806 63.929 63.100 0.040 0.000 0.760 111 P CB 0.407 32.119 31.700 0.019 0.000 0.884 112 K N -0.997 119.398 120.400 -0.009 0.000 2.399 112 K HA 0.189 4.509 4.320 0.000 0.000 0.196 112 K C 1.684 178.215 176.600 -0.114 0.000 1.103 112 K CA -0.200 56.059 56.287 -0.048 0.000 0.986 112 K CB 0.336 32.810 32.500 -0.043 0.000 0.952 112 K HN -0.132 nan 8.250 nan 0.000 0.541 113 R N 1.176 121.566 120.500 -0.185 0.000 2.319 113 R HA 0.141 4.481 4.340 0.000 0.000 0.204 113 R C 1.603 177.593 176.300 -0.517 0.000 0.954 113 R CA 0.333 56.136 56.100 -0.494 0.000 1.066 113 R CB -0.319 29.460 30.300 -0.869 0.000 0.991 113 R HN 0.243 nan 8.270 nan 0.000 0.486 114 L N 0.156 121.311 121.223 -0.112 0.000 2.179 114 L HA 0.064 4.404 4.340 0.000 0.000 0.208 114 L C 0.763 177.629 176.870 -0.007 0.000 1.096 114 L CA 0.710 55.587 54.840 0.062 0.000 0.779 114 L CB -0.340 41.766 42.059 0.079 0.000 0.922 114 L HN 0.171 nan 8.230 nan 0.000 0.443 115 A N 0.740 123.522 122.820 -0.063 0.000 2.667 115 A HA -0.212 4.108 4.320 0.000 0.000 0.298 115 A C -0.059 177.500 177.584 -0.042 0.000 1.483 115 A CA 0.334 52.338 52.037 -0.055 0.000 0.738 115 A CB -2.066 16.900 19.000 -0.057 0.000 1.067 115 A HN 0.251 nan 8.150 nan 0.000 0.451 116 L N 1.089 122.286 121.223 -0.042 0.000 2.353 116 L HA 0.433 4.773 4.340 0.000 0.000 0.269 116 L C 1.393 178.230 176.870 -0.053 0.000 1.085 116 L CA 0.512 55.318 54.840 -0.056 0.000 0.938 116 L CB 0.124 42.152 42.059 -0.052 0.000 1.312 116 L HN 0.618 nan 8.230 nan 0.000 0.429 117 E N 2.560 122.728 120.200 -0.054 0.000 2.033 117 E HA -0.181 4.169 4.350 0.000 0.000 0.199 117 E C -0.005 176.569 176.600 -0.042 0.000 1.011 117 E CA 1.225 57.598 56.400 -0.043 0.000 0.815 117 E CB -0.013 29.663 29.700 -0.039 0.000 0.755 117 E HN 0.489 nan 8.360 nan 0.000 0.451 118 K N 0.641 121.010 120.400 -0.053 0.000 2.221 118 K HA 0.237 4.557 4.320 0.000 0.000 0.243 118 K C -2.192 174.371 176.600 -0.061 0.000 0.968 118 K CA -2.278 53.981 56.287 -0.047 0.000 0.846 118 K CB 1.697 34.174 32.500 -0.040 0.000 1.141 118 K HN 0.008 nan 8.250 nan 0.000 0.434 119 P HA 0.052 nan 4.420 nan 0.000 0.259 119 P C 0.319 177.591 177.300 -0.047 0.000 1.480 119 P CA 0.483 63.558 63.100 -0.041 0.000 0.842 119 P CB -0.238 31.451 31.700 -0.017 0.000 1.513 120 I N -1.741 118.781 120.570 -0.081 0.000 4.891 120 I HA -0.438 3.732 4.170 0.000 0.000 0.038 120 I C 0.700 176.820 176.117 0.005 0.000 0.635 120 I CA 1.656 62.901 61.300 -0.092 0.000 0.296 120 I CB -1.603 36.324 38.000 -0.121 0.000 0.368 120 I HN 0.170 nan 8.210 nan 0.000 0.150 121 K N 1.773 122.196 120.400 0.039 0.000 3.619 121 K HA -0.182 4.138 4.320 0.000 0.000 0.275 121 K C -0.651 176.002 176.600 0.089 0.000 0.993 121 K CA 1.450 57.775 56.287 0.063 0.000 0.787 121 K CB -0.548 31.982 32.500 0.051 0.000 1.431 121 K HN 0.466 nan 8.250 nan 0.000 0.451 122 E N 1.218 121.493 120.200 0.126 0.000 3.127 122 E HA 0.101 4.451 4.350 0.000 0.000 0.338 122 E C -0.638 176.043 176.600 0.135 0.000 1.049 122 E CA -0.565 55.914 56.400 0.133 0.000 0.864 122 E CB 0.808 30.614 29.700 0.177 0.000 1.247 122 E HN 0.295 nan 8.360 nan 0.000 0.452 123 L N 1.677 122.910 121.223 0.016 0.000 2.473 123 L HA 0.624 4.964 4.340 0.000 0.000 0.268 123 L C 1.154 177.908 176.870 -0.192 0.000 1.215 123 L CA 1.006 55.809 54.840 -0.062 0.000 0.823 123 L CB 0.465 42.477 42.059 -0.078 0.000 1.099 123 L HN 0.854 nan 8.230 nan 0.000 0.483 124 G N 0.891 109.515 108.800 -0.294 0.000 2.320 124 G HA2 0.013 3.973 3.960 0.000 0.000 0.274 124 G HA3 0.013 3.973 3.960 0.000 0.000 0.274 124 G C -1.635 172.970 174.900 -0.491 0.000 1.324 124 G CA -0.810 44.047 45.100 -0.404 0.000 0.957 124 G HN 0.373 nan 8.290 nan 0.000 0.481 125 E N 0.628 120.565 120.200 -0.439 0.000 2.055 125 E HA 0.407 4.757 4.350 0.000 0.000 0.274 125 E C -1.241 175.205 176.600 -0.256 0.000 0.949 125 E CA -0.181 56.053 56.400 -0.276 0.000 0.775 125 E CB 1.067 30.686 29.700 -0.135 0.000 1.097 125 E HN 0.444 nan 8.360 nan 0.000 0.404 126 Y N 1.056 121.353 120.300 -0.006 0.000 2.342 126 Y HA 0.223 4.773 4.550 0.000 0.000 0.338 126 Y C 0.499 176.398 175.900 -0.002 0.000 0.965 126 Y CA -0.960 57.137 58.100 -0.004 0.000 1.159 126 Y CB 1.376 39.833 38.460 -0.005 0.000 1.157 126 Y HN 0.147 nan 8.280 nan 0.000 0.486 127 V N 6.331 126.349 119.914 0.173 0.000 2.180 127 V HA 0.110 4.230 4.120 0.000 0.000 0.265 127 V C 0.247 176.387 176.094 0.078 0.000 1.214 127 V CA -0.339 62.018 62.300 0.095 0.000 1.130 127 V CB -0.736 31.125 31.823 0.062 0.000 1.266 127 V HN 0.646 nan 8.190 nan 0.000 0.473 128 L N 1.978 123.242 121.223 0.069 0.000 2.739 128 L HA 0.536 4.876 4.340 0.000 0.000 0.175 128 L C 0.831 177.724 176.870 0.040 0.000 1.140 128 L CA 0.809 55.671 54.840 0.036 0.000 1.033 128 L CB 0.531 42.598 42.059 0.013 0.000 1.834 128 L HN 0.466 nan 8.230 nan 0.000 0.498 129 T N -1.292 113.287 114.554 0.041 0.000 3.172 129 T HA 0.271 4.621 4.350 0.000 0.000 0.320 129 T C -0.855 173.899 174.700 0.090 0.000 1.085 129 T CA -0.348 61.785 62.100 0.055 0.000 1.052 129 T CB 0.705 69.587 68.868 0.024 0.000 1.107 129 T HN 0.247 nan 8.240 nan 0.000 0.458 130 Y N 3.301 123.577 120.300 -0.041 0.000 2.904 130 Y HA 0.680 5.230 4.550 0.000 0.000 0.496 130 Y C 0.709 176.569 175.900 -0.067 0.000 1.469 130 Y CA -0.040 58.028 58.100 -0.052 0.000 2.106 130 Y CB 0.395 38.824 38.460 -0.052 0.000 1.782 130 Y HN 0.596 nan 8.280 nan 0.000 0.670 131 K N -0.344 119.792 120.400 -0.441 0.000 2.736 131 K HA 0.279 4.599 4.320 0.000 0.000 0.290 131 K C -2.987 173.351 176.600 -0.437 0.000 1.033 131 K CA -1.477 54.565 56.287 -0.409 0.000 0.852 131 K CB 2.082 34.345 32.500 -0.396 0.000 1.494 131 K HN 0.278 nan 8.250 nan 0.000 0.378 132 P HA 0.413 nan 4.420 nan 0.000 0.310 132 P C -0.919 175.910 177.300 -0.786 0.000 1.292 132 P CA -0.044 62.790 63.100 -0.444 0.000 0.861 132 P CB 1.017 32.570 31.700 -0.245 0.000 1.337 133 H N -3.525 115.533 119.070 -0.021 0.000 1.452 133 H HA -0.220 4.336 4.556 -0.000 0.000 0.090 133 H C -1.835 173.496 175.328 0.005 0.000 0.988 133 H CA 0.424 56.468 56.048 -0.006 0.000 1.901 133 H CB -3.579 26.181 29.762 -0.003 0.000 2.257 133 H HN 0.268 nan 8.280 nan 0.000 0.961 134 P HA -0.021 nan 4.420 nan 0.000 0.238 134 P C -0.421 176.883 177.300 0.006 0.000 1.090 134 P CA 1.179 64.367 63.100 0.147 0.000 0.944 134 P CB -0.104 31.753 31.700 0.262 0.000 0.881 135 E N 1.103 121.305 120.200 0.004 0.000 2.404 135 E HA 0.205 4.555 4.350 0.000 0.000 0.261 135 E C -0.056 176.564 176.600 0.034 0.000 1.074 135 E CA -0.306 56.093 56.400 -0.002 0.000 0.917 135 E CB 0.862 30.567 29.700 0.008 0.000 0.965 135 E HN 0.118 nan 8.360 nan 0.000 0.433 136 V N 4.302 124.259 119.914 0.072 0.000 2.443 136 V HA 0.277 4.397 4.120 0.000 0.000 0.272 136 V C -2.578 173.564 176.094 0.081 0.000 1.002 136 V CA -2.229 60.115 62.300 0.072 0.000 0.840 136 V CB 1.396 33.260 31.823 0.068 0.000 1.042 136 V HN 0.489 nan 8.190 nan 0.000 0.446 137 P HA 0.413 nan 4.420 nan 0.000 0.280 137 P C -0.413 176.898 177.300 0.019 0.000 1.244 137 P CA 0.019 63.146 63.100 0.044 0.000 0.784 137 P CB 1.351 33.072 31.700 0.035 0.000 0.913 138 I N 0.977 121.555 120.570 0.014 0.000 3.076 138 I HA 0.506 4.676 4.170 0.000 0.000 0.313 138 I C 0.405 176.534 176.117 0.020 0.000 1.053 138 I CA -1.215 60.080 61.300 -0.008 0.000 1.048 138 I CB 1.198 39.170 38.000 -0.046 0.000 1.264 138 I HN 0.277 nan 8.210 nan 0.000 0.498 139 Q N 2.144 121.955 119.800 0.018 0.000 2.337 139 Q HA 0.597 4.937 4.340 0.000 0.000 0.266 139 Q C -1.832 174.196 176.000 0.046 0.000 1.023 139 Q CA -0.829 55.000 55.803 0.043 0.000 0.829 139 Q CB 2.555 31.312 28.738 0.032 0.000 1.306 139 Q HN 0.552 nan 8.270 nan 0.000 0.449 140 L N 3.077 124.358 121.223 0.096 0.000 2.346 140 L HA 0.510 4.850 4.340 0.000 0.000 0.276 140 L C -1.527 175.390 176.870 0.079 0.000 1.006 140 L CA -0.131 54.769 54.840 0.100 0.000 0.817 140 L CB 1.652 43.806 42.059 0.159 0.000 1.272 140 L HN 0.572 nan 8.230 nan 0.000 0.421 141 K N 5.563 125.984 120.400 0.035 0.000 2.484 141 K HA 0.399 4.719 4.320 0.000 0.000 0.226 141 K C -0.988 175.610 176.600 -0.004 0.000 1.031 141 K CA -0.722 55.557 56.287 -0.012 0.000 1.026 141 K CB 1.146 33.636 32.500 -0.017 0.000 1.412 141 K HN 0.531 nan 8.250 nan 0.000 0.492 142 V N 0.430 120.345 119.914 0.001 0.000 2.450 142 V HA 0.062 4.182 4.120 0.000 0.000 0.281 142 V C 0.638 176.710 176.094 -0.036 0.000 1.019 142 V CA -0.270 62.036 62.300 0.009 0.000 1.062 142 V CB 0.756 32.611 31.823 0.052 0.000 0.979 142 V HN 0.540 nan 8.190 nan 0.000 0.477 143 S N 3.168 118.848 115.700 -0.033 0.000 2.768 143 S HA 0.861 5.331 4.470 0.000 0.000 0.300 143 S C 0.100 174.658 174.600 -0.071 0.000 1.122 143 S CA -0.343 57.829 58.200 -0.048 0.000 0.995 143 S CB 1.833 65.013 63.200 -0.032 0.000 1.195 143 S HN 0.683 nan 8.310 nan 0.000 0.547 144 V N -0.323 119.546 119.914 -0.075 0.000 4.198 144 V HA 0.730 4.850 4.120 0.000 0.000 0.288 144 V C -0.159 175.891 176.094 -0.073 0.000 1.363 144 V CA -0.631 61.606 62.300 -0.106 0.000 0.908 144 V CB -0.055 31.704 31.823 -0.107 0.000 1.293 144 V HN 0.934 nan 8.190 nan 0.000 0.463 145 V N -1.139 118.736 119.914 -0.066 0.000 3.670 145 V HA 0.253 4.373 4.120 0.000 0.000 0.524 145 V C -0.141 175.946 176.094 -0.012 0.000 0.682 145 V CA 0.457 62.742 62.300 -0.026 0.000 2.081 145 V CB -1.705 30.108 31.823 -0.015 0.000 2.492 145 V HN 2.511 nan 8.190 nan 0.000 0.515 146 A N 0.000 122.828 122.820 0.014 0.000 2.254 146 A HA 0.000 4.320 4.320 0.000 0.000 0.244 146 A CA 0.000 nan 52.037 nan 0.000 0.836 146 A CB 0.000 19.000 19.000 0.000 0.000 0.831 146 A HN 0.000 nan 8.150 nan 0.000 0.486