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 3nz2_1_C DATA FIRST_RESID 4 DATA SEQUENCE SELEKXLKGE HFDGASAEIE ALRSQAGRLK LEINQSLDEA ERYALQRELF DATA SEQUENCE GHLGHKSCVQ PPFHCEFGKT IRIGDHTFIN XNVVXLDGAP ITIGDHVLIG DATA SEQUENCE PSTQFYTASH SLDYRRRQAW ETICKPIVIE DDVWIGGNVV INQGVTIGAR DATA SEQUENCE SVVAANSVVN QDVPPDTLVG GTPARILRSL KD 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 4 S HA 0.000 nan 4.470 nan 0.000 0.327 4 S C 0.000 174.598 174.600 -0.004 0.000 1.055 4 S CA 0.000 58.199 58.200 -0.002 0.000 1.107 4 S CB 0.000 63.192 63.200 -0.013 0.000 0.593 5 E N 0.690 120.894 120.200 0.007 0.000 2.118 5 E HA -0.124 4.227 4.350 0.001 0.000 0.195 5 E C 1.709 178.261 176.600 -0.080 0.000 0.992 5 E CA 1.300 57.710 56.400 0.017 0.000 0.804 5 E CB -0.275 29.461 29.700 0.060 0.000 0.741 5 E HN 0.618 nan 8.360 nan 0.000 0.458 6 L N 0.779 121.941 121.223 -0.102 0.000 2.131 6 L HA -0.205 4.135 4.340 0.001 0.000 0.210 6 L C 2.525 179.307 176.870 -0.147 0.000 1.092 6 L CA 1.375 56.115 54.840 -0.165 0.000 0.759 6 L CB -0.085 41.908 42.059 -0.109 0.000 0.903 6 L HN 0.126 nan 8.230 nan 0.000 0.435 7 E N 0.036 120.185 120.200 -0.084 0.000 2.047 7 E HA -0.133 4.218 4.350 0.001 0.000 0.191 7 E C 0.792 177.355 176.600 -0.062 0.000 0.987 7 E CA 0.504 56.867 56.400 -0.062 0.000 0.799 7 E CB 0.173 29.854 29.700 -0.031 0.000 0.752 7 E HN 0.275 nan 8.360 nan 0.000 0.449 11 K N 0.535 120.909 120.400 -0.043 0.000 2.393 11 K HA 0.534 4.854 4.320 0.001 0.000 0.193 11 K C 1.365 177.972 176.600 0.013 0.000 1.026 11 K CA 0.816 57.099 56.287 -0.008 0.000 1.064 11 K CB 0.229 32.730 32.500 0.002 0.000 0.833 11 K HN 0.340 nan 8.250 nan 0.000 0.521 12 G N 1.669 110.475 108.800 0.010 0.000 2.159 12 G HA2 -0.276 3.684 3.960 0.001 0.000 0.256 12 G HA3 -0.276 3.684 3.960 0.001 0.000 0.256 12 G C -0.005 174.954 174.900 0.097 0.000 0.977 12 G CA 0.253 45.385 45.100 0.053 0.000 0.652 12 G HN 0.333 nan 8.290 nan 0.000 0.531 13 E N 0.210 120.467 120.200 0.094 0.000 2.409 13 E HA 0.387 4.737 4.350 0.001 0.000 0.257 13 E C 0.874 177.611 176.600 0.228 0.000 1.150 13 E CA -0.489 55.993 56.400 0.136 0.000 0.942 13 E CB 0.212 29.975 29.700 0.105 0.000 0.979 13 E HN 0.354 nan 8.360 nan 0.000 0.447 14 H N 1.927 121.072 119.070 0.125 0.000 2.897 14 H HA 0.103 4.659 4.556 0.001 0.000 0.347 14 H C -0.612 174.826 175.328 0.182 0.000 1.068 14 H CA 0.423 56.534 56.048 0.105 0.000 1.426 14 H CB 0.126 29.899 29.762 0.019 0.000 1.410 14 H HN 0.390 nan 8.280 nan 0.000 0.597 15 F N 1.505 121.298 119.950 -0.262 0.000 2.603 15 F HA 0.246 4.773 4.527 0.001 0.000 0.317 15 F C -0.637 175.088 175.800 -0.126 0.000 1.066 15 F CA -1.452 56.471 58.000 -0.129 0.000 0.941 15 F CB 0.872 39.785 39.000 -0.144 0.000 1.291 15 F HN 0.270 nan 8.300 nan 0.000 0.472 16 D N 1.394 121.822 120.400 0.046 0.000 2.338 16 D HA 0.244 4.884 4.640 0.001 0.000 0.255 16 D C 1.180 177.526 176.300 0.077 0.000 1.237 16 D CA 0.117 54.122 54.000 0.009 0.000 0.883 16 D CB 1.510 42.349 40.800 0.066 0.000 1.087 16 D HN 0.830 nan 8.370 nan 0.000 0.485 17 G N 2.849 111.629 108.800 -0.034 0.000 2.509 17 G HA2 -0.042 3.918 3.960 0.001 0.000 0.218 17 G HA3 -0.042 3.918 3.960 0.001 0.000 0.218 17 G C 1.001 176.005 174.900 0.174 0.000 1.124 17 G CA 0.553 45.733 45.100 0.133 0.000 0.776 17 G HN 0.588 nan 8.290 nan 0.000 0.547 18 A N 0.014 122.898 122.820 0.107 0.000 2.430 18 A HA 0.591 4.911 4.320 0.001 0.000 0.243 18 A C 1.197 178.831 177.584 0.084 0.000 1.254 18 A CA -0.076 52.017 52.037 0.093 0.000 0.914 18 A CB 0.113 19.149 19.000 0.060 0.000 0.998 18 A HN 0.131 nan 8.150 nan 0.000 0.515 19 S N 0.395 116.153 115.700 0.097 0.000 2.599 19 S HA 0.168 4.638 4.470 0.001 0.000 0.303 19 S C 1.734 176.379 174.600 0.075 0.000 1.267 19 S CA 0.263 58.513 58.200 0.084 0.000 1.055 19 S CB 0.838 64.097 63.200 0.100 0.000 0.790 19 S HN 0.799 nan 8.310 nan 0.000 0.500 20 A N 2.793 125.645 122.820 0.054 0.000 1.917 20 A HA -0.218 4.102 4.320 0.001 0.000 0.219 20 A C 2.087 179.701 177.584 0.049 0.000 1.182 20 A CA 2.001 54.066 52.037 0.046 0.000 0.633 20 A CB -0.620 18.399 19.000 0.033 0.000 0.819 20 A HN 0.930 nan 8.150 nan 0.000 0.448 21 E N -0.598 119.629 120.200 0.044 0.000 2.047 21 E HA -0.156 4.194 4.350 0.001 0.000 0.191 21 E C 1.901 178.527 176.600 0.044 0.000 0.987 21 E CA 1.227 57.645 56.400 0.031 0.000 0.799 21 E CB -0.134 29.573 29.700 0.012 0.000 0.752 21 E HN 0.486 nan 8.360 nan 0.000 0.449 22 I N 1.464 122.072 120.570 0.063 0.000 2.179 22 I HA -0.226 3.945 4.170 0.001 0.000 0.242 22 I C 2.451 178.678 176.117 0.182 0.000 1.088 22 I CA 1.318 62.682 61.300 0.107 0.000 1.357 22 I CB -1.538 36.573 38.000 0.186 0.000 1.051 22 I HN 0.182 nan 8.210 nan 0.000 0.409 23 E N 1.230 121.520 120.200 0.149 0.000 2.070 23 E HA -0.210 4.141 4.350 0.001 0.000 0.197 23 E C 2.236 178.898 176.600 0.103 0.000 1.004 23 E CA 1.970 58.447 56.400 0.129 0.000 0.805 23 E CB -0.254 29.501 29.700 0.091 0.000 0.744 23 E HN 0.435 nan 8.360 nan 0.000 0.451 24 A N -0.034 122.835 122.820 0.081 0.000 1.930 24 A HA -0.110 4.210 4.320 0.001 0.000 0.217 24 A C 2.155 179.781 177.584 0.070 0.000 1.175 24 A CA 1.381 53.454 52.037 0.060 0.000 0.627 24 A CB -0.660 18.365 19.000 0.041 0.000 0.815 24 A HN 0.365 nan 8.150 nan 0.000 0.443 25 L N -0.048 121.235 121.223 0.099 0.000 2.027 25 L HA -0.079 4.262 4.340 0.001 0.000 0.206 25 L C 2.419 179.384 176.870 0.158 0.000 1.074 25 L CA 2.379 57.294 54.840 0.126 0.000 0.745 25 L CB -0.673 41.473 42.059 0.144 0.000 0.898 25 L HN 0.471 nan 8.230 nan 0.000 0.433 26 R N -1.083 119.539 120.500 0.203 0.000 2.091 26 R HA -0.145 4.196 4.340 0.001 0.000 0.238 26 R C 2.175 178.496 176.300 0.036 0.000 1.136 26 R CA 1.766 57.925 56.100 0.099 0.000 0.959 26 R CB -0.219 30.143 30.300 0.104 0.000 0.856 26 R HN 0.448 nan 8.270 nan 0.000 0.437 27 S N 0.606 116.335 115.700 0.048 0.000 2.368 27 S HA -0.201 4.269 4.470 0.001 0.000 0.224 27 S C 1.780 176.388 174.600 0.013 0.000 1.029 27 S CA 1.288 59.503 58.200 0.025 0.000 0.988 27 S CB -0.222 62.995 63.200 0.028 0.000 0.838 27 S HN 0.484 nan 8.310 nan 0.000 0.462 28 Q N 1.491 121.303 119.800 0.020 0.000 2.061 28 Q HA -0.163 4.177 4.340 0.001 0.000 0.204 28 Q C 2.190 178.182 176.000 -0.014 0.000 0.984 28 Q CA 1.642 57.446 55.803 0.002 0.000 0.846 28 Q CB -0.420 28.322 28.738 0.007 0.000 0.902 28 Q HN 0.516 nan 8.270 nan 0.000 0.421 29 A N 0.718 123.536 122.820 -0.005 0.000 1.902 29 A HA -0.099 4.221 4.320 0.001 0.000 0.217 29 A C 2.332 179.899 177.584 -0.029 0.000 1.181 29 A CA 1.644 53.667 52.037 -0.024 0.000 0.623 29 A CB -1.343 17.651 19.000 -0.009 0.000 0.818 29 A HN 0.633 nan 8.150 nan 0.000 0.443 30 G N -0.756 108.031 108.800 -0.021 0.000 2.418 30 G HA2 -0.253 3.707 3.960 0.001 0.000 0.217 30 G HA3 -0.253 3.707 3.960 0.001 0.000 0.217 30 G C 1.737 176.629 174.900 -0.014 0.000 1.158 30 G CA 1.051 46.141 45.100 -0.016 0.000 0.771 30 G HN 0.556 nan 8.290 nan 0.000 0.545 31 R N -0.240 120.250 120.500 -0.017 0.000 2.080 31 R HA 0.038 4.379 4.340 0.001 0.000 0.236 31 R C 2.621 178.901 176.300 -0.032 0.000 1.137 31 R CA 1.304 57.392 56.100 -0.020 0.000 0.943 31 R CB -0.383 29.906 30.300 -0.019 0.000 0.846 31 R HN 0.384 nan 8.270 nan 0.000 0.431 32 L N 0.373 121.565 121.223 -0.051 0.000 2.093 32 L HA -0.143 4.197 4.340 0.001 0.000 0.208 32 L C 2.530 179.353 176.870 -0.078 0.000 1.085 32 L CA 1.307 56.098 54.840 -0.082 0.000 0.755 32 L CB -0.304 41.678 42.059 -0.128 0.000 0.904 32 L HN 0.163 nan 8.230 nan 0.000 0.435 33 K N 0.064 120.433 120.400 -0.051 0.000 2.032 33 K HA -0.208 4.112 4.320 0.001 0.000 0.209 33 K C 2.080 178.673 176.600 -0.011 0.000 1.048 33 K CA 1.433 57.710 56.287 -0.017 0.000 0.927 33 K CB -0.156 32.355 32.500 0.018 0.000 0.712 33 K HN 0.075 nan 8.250 nan 0.000 0.441 34 L N 1.004 122.222 121.223 -0.008 0.000 2.027 34 L HA -0.192 4.149 4.340 0.001 0.000 0.206 34 L C 1.992 178.855 176.870 -0.012 0.000 1.074 34 L CA 1.667 56.506 54.840 -0.002 0.000 0.745 34 L CB -0.151 41.908 42.059 -0.000 0.000 0.898 34 L HN 0.183 nan 8.230 nan 0.000 0.433 35 E N -0.516 119.669 120.200 -0.024 0.000 2.110 35 E HA -0.221 4.129 4.350 0.001 0.000 0.193 35 E C 2.217 178.798 176.600 -0.033 0.000 0.988 35 E CA 1.355 57.739 56.400 -0.027 0.000 0.804 35 E CB -0.136 29.544 29.700 -0.035 0.000 0.745 35 E HN 0.470 nan 8.360 nan 0.000 0.458 36 I N 1.440 121.981 120.570 -0.049 0.000 2.315 36 I HA -0.231 3.939 4.170 0.001 0.000 0.248 36 I C 1.825 177.924 176.117 -0.030 0.000 1.117 36 I CA 0.751 62.018 61.300 -0.055 0.000 1.404 36 I CB -0.117 37.828 38.000 -0.091 0.000 1.071 36 I HN 0.074 nan 8.210 nan 0.000 0.419 37 N N 0.395 119.083 118.700 -0.020 0.000 2.354 37 N HA -0.116 4.624 4.740 0.001 0.000 0.179 37 N C 1.334 176.844 175.510 0.000 0.000 1.021 37 N CA 0.930 53.974 53.050 -0.010 0.000 0.887 37 N CB -0.055 38.428 38.487 -0.006 0.000 0.974 37 N HN 0.480 nan 8.380 nan 0.000 0.437 38 Q N -0.266 119.534 119.800 -0.001 0.000 2.246 38 Q HA 0.185 4.525 4.340 0.001 0.000 0.202 38 Q C -0.186 175.814 176.000 -0.000 0.000 0.883 38 Q CA -0.189 55.615 55.803 0.003 0.000 0.952 38 Q CB 0.556 29.296 28.738 0.003 0.000 1.078 38 Q HN 0.001 nan 8.270 nan 0.000 0.493 39 S N 0.402 116.099 115.700 -0.004 0.000 2.531 39 S HA 0.211 4.682 4.470 0.001 0.000 0.279 39 S C 0.595 175.196 174.600 0.003 0.000 1.305 39 S CA -0.222 57.976 58.200 -0.004 0.000 1.058 39 S CB 0.394 63.588 63.200 -0.009 0.000 0.899 39 S HN 0.402 nan 8.310 nan 0.000 0.493 40 L N 3.463 124.688 121.223 0.003 0.000 2.728 40 L HA 0.370 4.710 4.340 0.001 0.000 0.238 40 L C -0.035 176.839 176.870 0.006 0.000 1.143 40 L CA 0.063 54.907 54.840 0.006 0.000 0.937 40 L CB 0.293 42.355 42.059 0.006 0.000 1.225 40 L HN 0.586 nan 8.230 nan 0.000 0.507 41 D N -0.360 120.043 120.400 0.005 0.000 2.481 41 D HA 0.100 4.740 4.640 0.001 0.000 0.246 41 D C 0.917 177.224 176.300 0.011 0.000 1.109 41 D CA -0.250 53.754 54.000 0.006 0.000 0.845 41 D CB 1.549 42.351 40.800 0.004 0.000 1.160 41 D HN -0.010 nan 8.370 nan 0.000 0.534 42 E N 2.604 122.811 120.200 0.011 0.000 2.038 42 E HA -0.236 4.114 4.350 0.001 0.000 0.195 42 E C 1.792 178.411 176.600 0.032 0.000 1.000 42 E CA 1.373 57.785 56.400 0.019 0.000 0.803 42 E CB 0.085 29.789 29.700 0.007 0.000 0.750 42 E HN 0.617 nan 8.360 nan 0.000 0.448 43 A N 0.888 123.717 122.820 0.015 0.000 1.877 43 A HA -0.240 4.081 4.320 0.001 0.000 0.216 43 A C 2.047 179.665 177.584 0.057 0.000 1.186 43 A CA 1.890 53.940 52.037 0.022 0.000 0.620 43 A CB -0.576 18.422 19.000 -0.004 0.000 0.822 43 A HN 0.237 nan 8.150 nan 0.000 0.443 44 E N 0.055 120.274 120.200 0.031 0.000 2.204 44 E HA -0.178 4.172 4.350 0.001 0.000 0.194 44 E C 2.038 178.647 176.600 0.016 0.000 0.989 44 E CA 1.361 57.774 56.400 0.021 0.000 0.824 44 E CB -0.260 29.443 29.700 0.005 0.000 0.756 44 E HN 0.626 nan 8.360 nan 0.000 0.477 45 R N -1.176 119.339 120.500 0.024 0.000 2.092 45 R HA -0.168 4.172 4.340 0.001 0.000 0.231 45 R C 2.186 178.486 176.300 0.001 0.000 1.119 45 R CA 1.387 57.488 56.100 0.003 0.000 0.970 45 R CB -0.607 29.699 30.300 0.011 0.000 0.864 45 R HN 0.332 nan 8.270 nan 0.000 0.440 46 Y N 0.621 120.885 120.300 -0.060 0.000 2.242 46 Y HA -0.076 4.474 4.550 0.001 0.000 0.291 46 Y C 2.154 178.013 175.900 -0.069 0.000 1.137 46 Y CA 1.565 59.625 58.100 -0.066 0.000 1.181 46 Y CB -0.295 38.123 38.460 -0.070 0.000 0.989 46 Y HN 0.227 nan 8.280 nan 0.000 0.527 47 A N 0.342 123.204 122.820 0.069 0.000 1.902 47 A HA -0.175 4.146 4.320 0.001 0.000 0.217 47 A C 2.219 179.732 177.584 -0.118 0.000 1.181 47 A CA 1.923 53.959 52.037 -0.003 0.000 0.623 47 A CB -1.118 17.902 19.000 0.035 0.000 0.818 47 A HN 0.555 nan 8.150 nan 0.000 0.443 48 L N -1.080 120.070 121.223 -0.122 0.000 2.141 48 L HA -0.204 4.137 4.340 0.001 0.000 0.209 48 L C 2.820 179.525 176.870 -0.276 0.000 1.094 48 L CA 1.270 56.015 54.840 -0.159 0.000 0.763 48 L CB -0.479 41.506 42.059 -0.123 0.000 0.908 48 L HN 0.474 nan 8.230 nan 0.000 0.437 49 Q N -0.338 119.261 119.800 -0.334 0.000 2.167 49 Q HA -0.159 4.182 4.340 0.001 0.000 0.202 49 Q C 2.241 177.940 176.000 -0.502 0.000 0.970 49 Q CA 1.140 56.641 55.803 -0.503 0.000 0.855 49 Q CB 0.022 28.550 28.738 -0.349 0.000 0.911 49 Q HN 0.413 nan 8.270 nan 0.000 0.438 50 R N 0.231 120.490 120.500 -0.401 0.000 2.236 50 R HA -0.064 4.277 4.340 0.001 0.000 0.208 50 R C 1.599 177.791 176.300 -0.179 0.000 1.036 50 R CA 0.688 56.626 56.100 -0.269 0.000 1.001 50 R CB 0.182 30.329 30.300 -0.255 0.000 0.896 50 R HN 0.324 nan 8.270 nan 0.000 0.464 51 E N 0.281 120.358 120.200 -0.206 0.000 2.170 51 E HA -0.125 4.226 4.350 0.001 0.000 0.191 51 E C 1.709 178.195 176.600 -0.190 0.000 0.981 51 E CA 0.422 56.732 56.400 -0.151 0.000 0.830 51 E CB 0.126 29.752 29.700 -0.123 0.000 0.775 51 E HN 0.087 nan 8.360 nan 0.000 0.470 52 L N 0.464 121.477 121.223 -0.351 0.000 1.988 52 L HA -0.025 4.315 4.340 0.001 0.000 0.207 52 L C 0.377 177.052 176.870 -0.326 0.000 1.071 52 L CA 1.416 55.995 54.840 -0.435 0.000 0.744 52 L CB -0.185 41.395 42.059 -0.798 0.000 0.893 52 L HN -0.146 nan 8.230 nan 0.000 0.433 53 F N -0.348 119.535 119.950 -0.111 0.000 2.380 53 F HA 0.387 4.914 4.527 0.001 0.000 0.325 53 F C 1.772 177.541 175.800 -0.052 0.000 1.136 53 F CA -0.395 57.548 58.000 -0.095 0.000 1.171 53 F CB -0.170 38.727 39.000 -0.172 0.000 1.230 53 F HN -0.007 nan 8.300 nan 0.000 0.554 54 G N -0.802 108.128 108.800 0.216 0.000 2.418 54 G HA2 -0.146 3.814 3.960 0.001 0.000 0.217 54 G HA3 -0.146 3.814 3.960 0.001 0.000 0.217 54 G C -0.293 174.720 174.900 0.189 0.000 1.158 54 G CA 1.169 46.352 45.100 0.138 0.000 0.771 54 G HN 0.655 nan 8.290 nan 0.000 0.545 55 H N -2.441 116.661 119.070 0.053 0.000 3.079 55 H HA 0.561 5.118 4.556 0.001 0.000 0.356 55 H C -2.022 173.285 175.328 -0.034 0.000 1.221 55 H CA -0.972 55.083 56.048 0.012 0.000 1.185 55 H CB 1.804 31.562 29.762 -0.007 0.000 1.882 55 H HN 0.106 nan 8.280 nan 0.000 0.543 56 L N 4.238 125.078 121.223 -0.639 0.000 2.504 56 L HA 0.662 5.002 4.340 0.001 0.000 0.265 56 L C -0.147 176.409 176.870 -0.522 0.000 0.975 56 L CA 0.098 54.651 54.840 -0.478 0.000 0.864 56 L CB 1.315 43.187 42.059 -0.311 0.000 1.212 56 L HN 0.824 nan 8.230 nan 0.000 0.416 57 G N 1.907 110.463 108.800 -0.407 0.000 2.684 57 G HA2 0.074 4.034 3.960 0.001 0.000 0.255 57 G HA3 0.074 4.034 3.960 0.001 0.000 0.255 57 G C -0.447 174.436 174.900 -0.028 0.000 1.219 57 G CA -0.393 44.609 45.100 -0.164 0.000 0.901 57 G HN 0.780 nan 8.290 nan 0.000 0.548 58 H N 0.502 119.530 119.070 -0.069 0.000 3.070 58 H HA -0.017 4.539 4.556 0.001 0.000 0.313 58 H C 0.778 175.931 175.328 -0.292 0.000 0.997 58 H CA 1.144 57.115 56.048 -0.128 0.000 1.438 58 H CB 0.204 29.907 29.762 -0.098 0.000 1.455 58 H HN 0.621 nan 8.280 nan 0.000 0.575 59 K N 2.472 122.475 120.400 -0.661 0.000 3.069 59 K HA -0.162 4.158 4.320 0.001 0.000 0.267 59 K C -0.350 176.064 176.600 -0.310 0.000 1.082 59 K CA 0.588 56.551 56.287 -0.541 0.000 0.782 59 K CB -0.957 31.184 32.500 -0.599 0.000 1.230 59 K HN 0.471 nan 8.250 nan 0.000 0.488 60 S N -0.626 114.978 115.700 -0.160 0.000 2.713 60 S HA 0.496 4.966 4.470 0.001 0.000 0.283 60 S C -0.231 174.389 174.600 0.033 0.000 1.161 60 S CA -0.700 57.469 58.200 -0.052 0.000 0.999 60 S CB 2.310 65.466 63.200 -0.072 0.000 1.039 60 S HN 0.406 nan 8.310 nan 0.000 0.548 61 C N 2.023 121.342 119.300 0.032 0.000 2.608 61 C HA 0.715 5.175 4.460 0.001 0.000 0.325 61 C C -1.284 173.616 174.990 -0.149 0.000 1.147 61 C CA -0.332 58.712 59.018 0.043 0.000 1.359 61 C CB 0.153 28.039 27.740 0.243 0.000 1.912 61 C HN 0.603 nan 8.230 nan 0.000 0.466 62 V N 7.194 127.018 119.914 -0.150 0.000 2.349 62 V HA 0.385 4.505 4.120 0.001 0.000 0.284 62 V C -0.425 175.577 176.094 -0.153 0.000 1.014 62 V CA -0.394 61.755 62.300 -0.251 0.000 0.826 62 V CB 1.350 32.975 31.823 -0.331 0.000 1.009 62 V HN 0.821 nan 8.190 nan 0.000 0.431 63 Q N 6.416 126.107 119.800 -0.182 0.000 2.296 63 Q HA 0.303 4.644 4.340 0.001 0.000 0.262 63 Q C -2.306 173.688 176.000 -0.011 0.000 0.981 63 Q CA -1.579 54.189 55.803 -0.058 0.000 0.905 63 Q CB 1.494 30.213 28.738 -0.031 0.000 1.186 63 Q HN 0.439 nan 8.270 nan 0.000 0.399 64 P HA 0.237 nan 4.420 nan 0.000 0.277 64 P C -2.390 174.914 177.300 0.007 0.000 1.240 64 P CA -1.369 61.735 63.100 0.007 0.000 0.798 64 P CB -0.047 31.654 31.700 0.002 0.000 0.979 65 P HA 0.304 nan 4.420 nan 0.000 0.278 65 P C -1.270 175.905 177.300 -0.207 0.000 1.238 65 P CA -0.059 62.972 63.100 -0.115 0.000 0.794 65 P CB 0.486 32.120 31.700 -0.110 0.000 0.955 66 F N 2.926 122.615 119.950 -0.435 0.000 2.520 66 F HA 0.395 4.922 4.527 0.001 0.000 0.322 66 F C -0.449 175.047 175.800 -0.506 0.000 1.103 66 F CA -0.551 57.225 58.000 -0.372 0.000 0.926 66 F CB 1.460 40.381 39.000 -0.131 0.000 1.154 66 F HN 0.296 nan 8.300 nan 0.000 0.453 67 H N 5.331 123.962 119.070 -0.731 0.000 2.489 67 H HA 0.616 5.172 4.556 0.001 0.000 0.343 67 H C -0.464 174.482 175.328 -0.637 0.000 1.086 67 H CA -0.589 55.169 56.048 -0.483 0.000 1.198 67 H CB 1.410 31.019 29.762 -0.256 0.000 1.490 67 H HN 0.961 nan 8.280 nan 0.000 0.504 68 C N 0.923 120.124 119.300 -0.164 0.000 3.314 68 C HA 0.427 4.887 4.460 0.001 0.000 0.344 68 C C 0.861 175.818 174.990 -0.055 0.000 1.461 68 C CA -0.590 58.395 59.018 -0.056 0.000 1.249 68 C CB 1.913 29.772 27.740 0.199 0.000 1.632 68 C HN 0.888 nan 8.230 nan 0.000 0.452 69 E N -0.579 119.556 120.200 -0.108 0.000 2.192 69 E HA 0.258 4.608 4.350 0.001 0.000 0.196 69 E C 0.951 177.260 176.600 -0.486 0.000 0.922 69 E CA 0.872 57.029 56.400 -0.404 0.000 0.924 69 E CB 0.131 29.431 29.700 -0.667 0.000 0.911 69 E HN 0.748 nan 8.360 nan 0.000 0.478 70 F N -1.084 118.909 119.950 0.071 0.000 2.637 70 F HA 0.328 4.856 4.527 0.001 0.000 0.284 70 F C 1.762 177.587 175.800 0.043 0.000 1.105 70 F CA 0.587 58.612 58.000 0.041 0.000 1.356 70 F CB 0.417 39.421 39.000 0.007 0.000 1.096 70 F HN 0.246 nan 8.300 nan 0.000 0.616 71 G N 0.483 109.436 108.800 0.256 0.000 3.078 71 G HA2 -0.398 3.562 3.960 0.001 0.000 0.227 71 G HA3 -0.398 3.562 3.960 0.001 0.000 0.227 71 G C 1.497 176.539 174.900 0.237 0.000 1.306 71 G CA 0.801 46.041 45.100 0.235 0.000 0.841 71 G HN 0.126 nan 8.290 nan 0.000 0.530 72 K N 0.905 121.397 120.400 0.154 0.000 2.442 72 K HA 0.064 4.385 4.320 0.001 0.000 0.198 72 K C 2.334 178.986 176.600 0.086 0.000 1.044 72 K CA 1.570 57.917 56.287 0.100 0.000 0.948 72 K CB -0.589 31.938 32.500 0.045 0.000 0.762 72 K HN 0.619 nan 8.250 nan 0.000 0.472 73 T N -0.860 113.758 114.554 0.108 0.000 3.086 73 T HA 0.223 4.573 4.350 0.001 0.000 0.250 73 T C 0.488 175.233 174.700 0.076 0.000 1.074 73 T CA -0.218 61.917 62.100 0.058 0.000 0.988 73 T CB 0.100 68.993 68.868 0.043 0.000 0.988 73 T HN -0.045 nan 8.240 nan 0.000 0.530 74 I N 2.689 123.327 120.570 0.113 0.000 2.315 74 I HA 0.435 4.605 4.170 0.001 0.000 0.291 74 I C -0.010 176.100 176.117 -0.011 0.000 1.006 74 I CA -0.733 60.591 61.300 0.041 0.000 1.265 74 I CB 1.134 39.165 38.000 0.052 0.000 1.387 74 I HN -0.041 nan 8.210 nan 0.000 0.475 75 R N 7.040 127.516 120.500 -0.039 0.000 2.480 75 R HA 0.679 5.019 4.340 0.001 0.000 0.306 75 R C -1.118 175.145 176.300 -0.062 0.000 0.958 75 R CA -0.691 55.406 56.100 -0.004 0.000 0.861 75 R CB 2.223 32.555 30.300 0.053 0.000 1.171 75 R HN 0.531 nan 8.270 nan 0.000 0.445 76 I N 1.614 122.120 120.570 -0.106 0.000 2.433 76 I HA 0.364 4.535 4.170 0.001 0.000 0.292 76 I C 0.947 177.043 176.117 -0.036 0.000 1.001 76 I CA -0.548 60.660 61.300 -0.154 0.000 1.119 76 I CB 2.114 39.900 38.000 -0.356 0.000 1.289 76 I HN 0.697 nan 8.210 nan 0.000 0.438 77 G N 4.176 112.973 108.800 -0.005 0.000 2.504 77 G HA2 0.173 4.134 3.960 0.001 0.000 0.257 77 G HA3 0.173 4.134 3.960 0.001 0.000 0.257 77 G C -0.480 174.424 174.900 0.007 0.000 1.451 77 G CA -0.388 44.741 45.100 0.049 0.000 1.059 77 G HN 0.531 nan 8.290 nan 0.000 0.550 78 D N -0.397 120.014 120.400 0.019 0.000 2.264 78 D HA 0.263 4.903 4.640 0.001 0.000 0.249 78 D C 0.189 176.460 176.300 -0.048 0.000 1.070 78 D CA -0.099 53.898 54.000 -0.006 0.000 0.912 78 D CB 0.549 41.412 40.800 0.105 0.000 1.193 78 D HN 0.525 nan 8.370 nan 0.000 0.427 79 H N -0.676 118.320 119.070 -0.123 0.000 2.820 79 H HA -0.142 4.414 4.556 0.001 0.000 0.295 79 H C -0.392 174.879 175.328 -0.094 0.000 1.187 79 H CA 0.789 56.754 56.048 -0.140 0.000 1.144 79 H CB -1.585 28.000 29.762 -0.294 0.000 1.354 79 H HN 0.193 nan 8.280 nan 0.000 0.395 80 T N 1.172 115.738 114.554 0.021 0.000 2.771 80 T HA 0.389 4.739 4.350 0.001 0.000 0.281 80 T C -0.272 174.482 174.700 0.090 0.000 0.982 80 T CA -0.536 61.595 62.100 0.053 0.000 0.978 80 T CB 0.919 69.786 68.868 -0.002 0.000 0.930 80 T HN 0.252 nan 8.240 nan 0.000 0.447 81 F N 5.111 125.053 119.950 -0.014 0.000 2.427 81 F HA 0.667 5.195 4.527 0.001 0.000 0.346 81 F C -0.871 174.929 175.800 -0.000 0.000 1.120 81 F CA -1.195 56.795 58.000 -0.015 0.000 1.033 81 F CB 0.502 39.499 39.000 -0.005 0.000 1.126 81 F HN 0.419 nan 8.300 nan 0.000 0.462 82 I N 6.275 126.404 120.570 -0.736 0.000 2.389 82 I HA 0.227 4.398 4.170 0.001 0.000 0.288 82 I C -0.059 175.522 176.117 -0.894 0.000 0.999 82 I CA -0.793 60.151 61.300 -0.594 0.000 1.129 82 I CB 1.243 39.036 38.000 -0.345 0.000 1.288 82 I HN 0.604 nan 8.210 nan 0.000 0.444 86 V N 0.878 120.811 119.914 0.032 0.000 2.649 86 V HA 0.506 4.627 4.120 0.001 0.000 0.292 86 V C 0.669 176.666 176.094 -0.162 0.000 1.055 86 V CA -0.251 62.048 62.300 -0.001 0.000 1.023 86 V CB 1.520 33.386 31.823 0.072 0.000 0.992 86 V HN -0.077 nan 8.190 nan 0.000 0.480 90 D N 0.631 121.170 120.400 0.232 0.000 2.738 90 D HA 0.137 4.777 4.640 0.001 0.000 0.246 90 D C 1.377 177.926 176.300 0.414 0.000 1.270 90 D CA 0.048 54.222 54.000 0.291 0.000 0.833 90 D CB 0.887 41.849 40.800 0.270 0.000 1.040 90 D HN 0.530 nan 8.370 nan 0.000 0.487 91 G N -0.044 109.012 108.800 0.428 0.000 2.432 91 G HA2 0.095 4.055 3.960 0.001 0.000 0.219 91 G HA3 0.095 4.055 3.960 0.001 0.000 0.219 91 G C 0.654 175.652 174.900 0.162 0.000 1.135 91 G CA 0.698 46.066 45.100 0.447 0.000 0.767 91 G HN 0.621 nan 8.290 nan 0.000 0.550 92 A N -0.586 122.325 122.820 0.151 0.000 2.386 92 A HA 0.791 5.112 4.320 0.001 0.000 0.308 92 A C -2.838 174.790 177.584 0.073 0.000 1.128 92 A CA -1.621 50.463 52.037 0.078 0.000 0.789 92 A CB 1.278 20.341 19.000 0.105 0.000 1.325 92 A HN 0.016 nan 8.150 nan 0.000 0.437 93 P HA 0.304 nan 4.420 nan 0.000 0.266 93 P C -1.000 176.345 177.300 0.075 0.000 1.195 93 P CA 0.588 63.715 63.100 0.045 0.000 0.768 93 P CB 0.294 32.009 31.700 0.024 0.000 0.838 94 I N 2.256 122.868 120.570 0.070 0.000 2.447 94 I HA 0.269 4.439 4.170 0.001 0.000 0.287 94 I C -0.204 175.933 176.117 0.033 0.000 1.023 94 I CA -0.255 61.091 61.300 0.077 0.000 1.083 94 I CB 1.911 39.948 38.000 0.061 0.000 1.245 94 I HN 0.131 nan 8.210 nan 0.000 0.434 95 T N 7.055 121.640 114.554 0.051 0.000 2.809 95 T HA 0.635 4.985 4.350 0.001 0.000 0.284 95 T C -0.283 174.440 174.700 0.039 0.000 0.992 95 T CA -0.336 61.782 62.100 0.030 0.000 0.957 95 T CB 1.275 70.165 68.868 0.036 0.000 0.942 95 T HN 0.250 nan 8.240 nan 0.000 0.439 96 I N 2.183 122.756 120.570 0.004 0.000 2.433 96 I HA 0.571 4.741 4.170 0.001 0.000 0.292 96 I C 1.037 177.169 176.117 0.025 0.000 1.001 96 I CA -0.785 60.524 61.300 0.015 0.000 1.119 96 I CB 1.876 39.847 38.000 -0.048 0.000 1.289 96 I HN 0.714 nan 8.210 nan 0.000 0.438 97 G N 3.634 112.466 108.800 0.053 0.000 2.535 97 G HA2 0.222 4.182 3.960 0.001 0.000 0.282 97 G HA3 0.222 4.182 3.960 0.001 0.000 0.282 97 G C -0.547 174.386 174.900 0.055 0.000 1.350 97 G CA -0.476 44.660 45.100 0.060 0.000 1.039 97 G HN 0.523 nan 8.290 nan 0.000 0.509 98 D N -0.056 120.383 120.400 0.065 0.000 2.382 98 D HA 0.192 4.833 4.640 0.001 0.000 0.245 98 D C 0.353 176.710 176.300 0.096 0.000 1.120 98 D CA 0.275 54.285 54.000 0.016 0.000 0.890 98 D CB 0.282 41.107 40.800 0.042 0.000 1.201 98 D HN 0.515 nan 8.370 nan 0.000 0.433 99 H N -1.483 117.653 119.070 0.109 0.000 2.820 99 H HA -0.142 4.414 4.556 0.001 0.000 0.295 99 H C -0.440 174.942 175.328 0.090 0.000 1.187 99 H CA 0.145 56.246 56.048 0.088 0.000 1.144 99 H CB -1.856 27.933 29.762 0.044 0.000 1.354 99 H HN 0.047 nan 8.280 nan 0.000 0.395 100 V N 1.551 121.559 119.914 0.157 0.000 2.567 100 V HA 0.356 4.476 4.120 0.001 0.000 0.289 100 V C 0.889 177.089 176.094 0.177 0.000 1.049 100 V CA -0.441 61.956 62.300 0.162 0.000 0.969 100 V CB 2.243 34.145 31.823 0.131 0.000 0.995 100 V HN 0.171 nan 8.190 nan 0.000 0.471 101 L N 5.988 127.344 121.223 0.221 0.000 2.349 101 L HA 0.616 4.956 4.340 0.001 0.000 0.278 101 L C -0.798 176.284 176.870 0.352 0.000 0.996 101 L CA -0.206 54.792 54.840 0.263 0.000 0.825 101 L CB 1.753 43.879 42.059 0.111 0.000 1.243 101 L HN 0.465 nan 8.230 nan 0.000 0.412 102 I N 2.468 123.211 120.570 0.288 0.000 2.410 102 I HA 0.401 4.572 4.170 0.001 0.000 0.286 102 I C 0.731 176.986 176.117 0.230 0.000 1.009 102 I CA -0.401 61.054 61.300 0.257 0.000 1.111 102 I CB 1.975 40.089 38.000 0.189 0.000 1.262 102 I HN 0.633 nan 8.210 nan 0.000 0.443 103 G N 6.418 115.378 108.800 0.266 0.000 2.599 103 G HA2 0.422 4.382 3.960 0.001 0.000 0.264 103 G HA3 0.422 4.382 3.960 0.001 0.000 0.264 103 G C -2.738 172.260 174.900 0.162 0.000 1.200 103 G CA -1.100 44.147 45.100 0.244 0.000 0.896 103 G HN 0.270 nan 8.290 nan 0.000 0.536 104 P HA 0.160 nan 4.420 nan 0.000 0.269 104 P C 0.378 177.734 177.300 0.093 0.000 1.209 104 P CA 0.378 63.544 63.100 0.111 0.000 0.776 104 P CB 1.002 32.769 31.700 0.111 0.000 0.876 105 S N -1.486 114.265 115.700 0.084 0.000 3.261 105 S HA -0.158 4.312 4.470 0.001 0.000 0.287 105 S C 0.606 175.248 174.600 0.069 0.000 1.281 105 S CA 1.354 59.599 58.200 0.075 0.000 1.053 105 S CB -2.567 60.672 63.200 0.063 0.000 1.251 105 S HN 0.638 nan 8.310 nan 0.000 0.659 106 T N 3.232 117.840 114.554 0.090 0.000 2.900 106 T HA 0.304 4.655 4.350 0.001 0.000 0.307 106 T C 0.249 175.012 174.700 0.104 0.000 1.065 106 T CA 0.123 62.276 62.100 0.090 0.000 1.105 106 T CB 0.390 69.351 68.868 0.155 0.000 0.979 106 T HN 0.221 nan 8.240 nan 0.000 0.544 107 Q N 1.519 121.310 119.800 -0.015 0.000 2.337 107 Q HA 0.420 4.760 4.340 0.001 0.000 0.270 107 Q C -1.404 174.421 176.000 -0.292 0.000 1.043 107 Q CA -0.332 55.381 55.803 -0.149 0.000 0.794 107 Q CB 2.242 30.734 28.738 -0.409 0.000 1.281 107 Q HN 0.627 nan 8.270 nan 0.000 0.446 108 F N 2.373 122.113 119.950 -0.349 0.000 2.445 108 F HA 0.360 4.888 4.527 0.000 0.000 0.348 108 F C -0.854 174.900 175.800 -0.077 0.000 1.125 108 F CA -0.873 56.993 58.000 -0.224 0.000 0.983 108 F CB 1.139 40.107 39.000 -0.054 0.000 1.198 108 F HN 0.375 nan 8.300 nan 0.000 0.436 109 Y N 1.435 121.799 120.300 0.107 0.000 2.402 109 Y HA 0.222 4.772 4.550 0.001 0.000 0.332 109 Y C 1.306 177.245 175.900 0.065 0.000 0.960 109 Y CA -1.867 56.274 58.100 0.067 0.000 1.228 109 Y CB 0.920 39.387 38.460 0.012 0.000 1.120 109 Y HN 0.600 nan 8.280 nan 0.000 0.491 110 T N -1.359 113.340 114.554 0.241 0.000 3.088 110 T HA 0.402 4.753 4.350 0.001 0.000 0.259 110 T C 0.816 175.587 174.700 0.119 0.000 1.122 110 T CA 0.346 62.546 62.100 0.167 0.000 1.095 110 T CB 0.073 69.043 68.868 0.171 0.000 0.930 110 T HN 0.502 nan 8.240 nan 0.000 0.508 111 A N 1.357 124.235 122.820 0.098 0.000 2.303 111 A HA 0.799 5.120 4.320 0.001 0.000 0.317 111 A C 0.380 177.881 177.584 -0.137 0.000 1.149 111 A CA -0.330 51.697 52.037 -0.017 0.000 0.822 111 A CB 1.134 20.114 19.000 -0.033 0.000 1.131 111 A HN 0.756 nan 8.150 nan 0.000 0.493 112 S N 0.805 116.351 115.700 -0.256 0.000 2.757 112 S HA 0.766 5.236 4.470 0.001 0.000 0.285 112 S C -0.956 173.302 174.600 -0.571 0.000 1.196 112 S CA -0.868 57.077 58.200 -0.425 0.000 0.856 112 S CB 0.981 64.094 63.200 -0.145 0.000 1.212 112 S HN 0.848 nan 8.310 nan 0.000 0.516 113 H N -0.131 118.950 119.070 0.017 0.000 2.949 113 H HA 0.626 5.182 4.556 0.001 0.000 0.356 113 H C -0.251 175.094 175.328 0.028 0.000 1.212 113 H CA -0.507 55.556 56.048 0.026 0.000 1.136 113 H CB 1.445 31.217 29.762 0.017 0.000 1.869 113 H HN 0.759 nan 8.280 nan 0.000 0.556 114 S N 0.019 115.819 115.700 0.166 0.000 2.579 114 S HA 0.078 4.548 4.470 0.001 0.000 0.275 114 S C 1.391 176.051 174.600 0.100 0.000 1.345 114 S CA -0.566 57.693 58.200 0.098 0.000 1.031 114 S CB 0.198 63.439 63.200 0.068 0.000 0.892 114 S HN 0.502 nan 8.310 nan 0.000 0.529 115 L N 1.599 122.867 121.223 0.076 0.000 2.313 115 L HA 0.081 4.422 4.340 0.001 0.000 0.214 115 L C 0.874 177.800 176.870 0.093 0.000 1.119 115 L CA 0.422 55.308 54.840 0.077 0.000 0.809 115 L CB -0.275 41.819 42.059 0.059 0.000 0.933 115 L HN 0.646 nan 8.230 nan 0.000 0.449 116 D N -0.166 120.278 120.400 0.073 0.000 2.342 116 D HA -0.102 4.538 4.640 0.001 0.000 0.260 116 D C 1.111 177.441 176.300 0.050 0.000 1.278 116 D CA -0.162 53.875 54.000 0.062 0.000 0.910 116 D CB 0.634 41.436 40.800 0.003 0.000 1.079 116 D HN 0.264 nan 8.370 nan 0.000 0.496 117 Y N 3.689 123.999 120.300 0.017 0.000 2.315 117 Y HA -0.165 4.386 4.550 0.001 0.000 0.288 117 Y C 1.458 177.368 175.900 0.017 0.000 1.154 117 Y CA 1.058 59.166 58.100 0.014 0.000 1.229 117 Y CB -0.192 38.274 38.460 0.009 0.000 0.980 117 Y HN 0.262 nan 8.280 nan 0.000 0.540 118 R N 0.622 120.632 120.500 -0.817 0.000 2.276 118 R HA 0.121 4.461 4.340 0.001 0.000 0.203 118 R C 1.207 177.353 176.300 -0.256 0.000 1.017 118 R CA 0.704 56.409 56.100 -0.658 0.000 1.010 118 R CB -0.120 29.794 30.300 -0.643 0.000 0.900 118 R HN 0.362 nan 8.270 nan 0.000 0.469 119 R N 0.342 120.752 120.500 -0.149 0.000 2.480 119 R HA 0.219 4.559 4.340 0.001 0.000 0.277 119 R C 0.731 177.035 176.300 0.007 0.000 1.008 119 R CA 0.045 56.114 56.100 -0.052 0.000 1.090 119 R CB 0.453 30.740 30.300 -0.022 0.000 1.234 119 R HN 0.067 nan 8.270 nan 0.000 0.549 120 R N -0.861 119.642 120.500 0.005 0.000 2.541 120 R HA 0.079 4.419 4.340 0.001 0.000 0.332 120 R C 1.021 177.382 176.300 0.101 0.000 0.951 120 R CA -0.050 56.078 56.100 0.047 0.000 1.136 120 R CB 0.645 30.958 30.300 0.022 0.000 1.449 120 R HN 0.037 nan 8.270 nan 0.000 0.531 121 Q N 0.518 120.349 119.800 0.051 0.000 2.378 121 Q HA 0.119 4.460 4.340 0.001 0.000 0.205 121 Q C 1.213 177.212 176.000 -0.002 0.000 0.954 121 Q CA 1.146 56.979 55.803 0.049 0.000 0.901 121 Q CB 0.525 29.257 28.738 -0.010 0.000 0.981 121 Q HN 0.287 nan 8.270 nan 0.000 0.483 122 A N -1.564 121.256 122.820 -0.000 0.000 2.500 122 A HA 0.133 4.453 4.320 0.001 0.000 0.267 122 A C -0.804 176.816 177.584 0.061 0.000 1.290 122 A CA -0.388 51.594 52.037 -0.091 0.000 0.928 122 A CB -0.217 18.745 19.000 -0.063 0.000 1.066 122 A HN 0.527 nan 8.150 nan 0.000 0.516 123 W N 0.074 121.347 121.300 -0.045 0.000 4.849 123 W HA -0.188 4.473 4.660 0.001 0.000 0.358 123 W C -0.308 176.228 176.519 0.029 0.000 1.331 123 W CA 0.487 57.799 57.345 -0.054 0.000 0.844 123 W CB -2.566 26.874 29.460 -0.033 0.000 2.434 123 W HN 0.567 nan 8.180 nan 0.000 1.458 124 E N -0.055 120.287 120.200 0.236 0.000 2.529 124 E HA 0.303 4.653 4.350 0.001 0.000 0.259 124 E C 0.774 177.556 176.600 0.303 0.000 0.966 124 E CA 0.963 57.488 56.400 0.209 0.000 0.937 124 E CB 0.332 30.110 29.700 0.131 0.000 0.923 124 E HN -0.015 nan 8.360 nan 0.000 0.468 125 T N 3.090 117.787 114.554 0.239 0.000 2.921 125 T HA 0.491 4.841 4.350 0.001 0.000 0.297 125 T C -0.618 174.141 174.700 0.099 0.000 1.013 125 T CA -0.680 61.522 62.100 0.169 0.000 0.990 125 T CB 0.745 69.689 68.868 0.127 0.000 1.023 125 T HN 0.459 nan 8.240 nan 0.000 0.447 126 I N 1.722 122.323 120.570 0.052 0.000 2.441 126 I HA 0.690 4.861 4.170 0.001 0.000 0.295 126 I C -0.961 175.184 176.117 0.047 0.000 0.994 126 I CA -0.510 60.836 61.300 0.076 0.000 1.144 126 I CB 0.628 38.677 38.000 0.082 0.000 1.314 126 I HN 0.645 nan 8.210 nan 0.000 0.445 127 C N 6.154 125.506 119.300 0.087 0.000 2.411 127 C HA 0.630 5.090 4.460 0.001 0.000 0.330 127 C C -0.375 174.676 174.990 0.102 0.000 1.224 127 C CA -0.562 58.520 59.018 0.107 0.000 1.770 127 C CB 1.242 29.087 27.740 0.176 0.000 2.297 127 C HN 0.739 nan 8.230 nan 0.000 0.507 128 K N 2.625 123.080 120.400 0.092 0.000 2.468 128 K HA 0.458 4.779 4.320 0.001 0.000 0.252 128 K C -2.877 173.775 176.600 0.085 0.000 0.932 128 K CA -1.325 55.010 56.287 0.080 0.000 0.794 128 K CB 2.042 34.579 32.500 0.062 0.000 1.241 128 K HN 0.309 nan 8.250 nan 0.000 0.428 129 P HA 0.041 nan 4.420 nan 0.000 0.266 129 P C -0.670 176.681 177.300 0.085 0.000 1.195 129 P CA 0.245 63.392 63.100 0.079 0.000 0.768 129 P CB 0.466 32.202 31.700 0.059 0.000 0.838 130 I N 2.063 122.700 120.570 0.112 0.000 2.493 130 I HA 0.361 4.531 4.170 0.001 0.000 0.298 130 I C -0.322 175.869 176.117 0.123 0.000 0.998 130 I CA -0.998 60.377 61.300 0.125 0.000 1.137 130 I CB 2.006 40.131 38.000 0.208 0.000 1.310 130 I HN -0.038 nan 8.210 nan 0.000 0.445 131 V N 6.659 126.634 119.914 0.101 0.000 2.483 131 V HA 0.416 4.537 4.120 0.001 0.000 0.297 131 V C -0.304 175.852 176.094 0.102 0.000 1.027 131 V CA -0.554 61.801 62.300 0.092 0.000 0.855 131 V CB 2.060 33.920 31.823 0.061 0.000 0.995 131 V HN 0.389 nan 8.190 nan 0.000 0.424 132 I N 4.020 124.665 120.570 0.126 0.000 2.328 132 I HA 0.451 4.621 4.170 0.001 0.000 0.287 132 I C 0.631 176.805 176.117 0.096 0.000 1.012 132 I CA -0.365 61.011 61.300 0.126 0.000 1.195 132 I CB 1.317 39.431 38.000 0.189 0.000 1.350 132 I HN 0.679 nan 8.210 nan 0.000 0.464 133 E N 3.741 123.990 120.200 0.081 0.000 2.397 133 E HA 0.088 4.439 4.350 0.001 0.000 0.254 133 E C -0.474 176.180 176.600 0.090 0.000 1.231 133 E CA -0.665 55.779 56.400 0.075 0.000 0.954 133 E CB 0.785 30.522 29.700 0.061 0.000 1.024 133 E HN 0.402 nan 8.360 nan 0.000 0.481 134 D N 1.600 122.054 120.400 0.090 0.000 2.478 134 D HA -0.082 4.558 4.640 0.001 0.000 0.234 134 D C -0.095 176.278 176.300 0.121 0.000 1.154 134 D CA 0.821 54.890 54.000 0.115 0.000 0.874 134 D CB 0.189 41.057 40.800 0.114 0.000 1.198 134 D HN 0.407 nan 8.370 nan 0.000 0.455 135 D N -0.761 119.734 120.400 0.157 0.000 2.911 135 D HA -0.166 4.475 4.640 0.001 0.000 0.227 135 D C -0.432 175.957 176.300 0.148 0.000 1.164 135 D CA 0.368 54.454 54.000 0.143 0.000 0.782 135 D CB -0.945 39.904 40.800 0.082 0.000 1.094 135 D HN 0.058 nan 8.370 nan 0.000 0.425 136 V N 0.325 120.338 119.914 0.166 0.000 2.607 136 V HA 0.344 4.465 4.120 0.001 0.000 0.289 136 V C 0.251 176.519 176.094 0.290 0.000 1.053 136 V CA -0.455 61.959 62.300 0.189 0.000 0.996 136 V CB 1.729 33.644 31.823 0.153 0.000 0.995 136 V HN 0.230 nan 8.190 nan 0.000 0.476 137 W N 6.587 127.926 121.300 0.064 0.000 2.393 137 W HA 0.631 5.292 4.660 0.000 0.000 0.315 137 W C -1.018 175.536 176.519 0.057 0.000 1.009 137 W CA -1.784 55.602 57.345 0.069 0.000 1.313 137 W CB 0.754 30.249 29.460 0.058 0.000 1.269 137 W HN 0.374 nan 8.180 nan 0.000 0.420 138 I N 6.580 127.322 120.570 0.285 0.000 2.336 138 I HA 0.409 4.579 4.170 0.001 0.000 0.292 138 I C 1.246 177.398 176.117 0.060 0.000 0.991 138 I CA -0.512 60.825 61.300 0.062 0.000 1.227 138 I CB 0.937 39.008 38.000 0.118 0.000 1.366 138 I HN 0.542 nan 8.210 nan 0.000 0.466 139 G N 3.994 112.700 108.800 -0.158 0.000 2.553 139 G HA2 0.443 4.404 3.960 0.001 0.000 0.278 139 G HA3 0.443 4.404 3.960 0.001 0.000 0.278 139 G C 0.245 175.176 174.900 0.052 0.000 1.349 139 G CA -0.437 44.615 45.100 -0.079 0.000 1.037 139 G HN 0.719 nan 8.290 nan 0.000 0.508 140 G N -1.642 107.205 108.800 0.077 0.000 2.527 140 G HA2 0.317 4.278 3.960 0.001 0.000 0.248 140 G HA3 0.317 4.278 3.960 0.001 0.000 0.248 140 G C 0.540 175.457 174.900 0.028 0.000 1.231 140 G CA 0.455 45.601 45.100 0.075 0.000 0.838 140 G HN 0.995 nan 8.290 nan 0.000 0.570 141 N N -1.221 117.499 118.700 0.033 0.000 2.747 141 N HA -0.193 4.547 4.740 0.001 0.000 0.249 141 N C -0.139 175.358 175.510 -0.022 0.000 1.107 141 N CA 0.873 53.930 53.050 0.012 0.000 0.707 141 N CB -1.136 37.359 38.487 0.014 0.000 1.054 141 N HN 0.350 nan 8.380 nan 0.000 0.555 142 V N 0.038 119.925 119.914 -0.044 0.000 2.713 142 V HA 0.608 4.728 4.120 0.001 0.000 0.307 142 V C 0.591 176.583 176.094 -0.169 0.000 1.052 142 V CA -0.768 61.471 62.300 -0.101 0.000 0.967 142 V CB 2.153 33.903 31.823 -0.121 0.000 1.019 142 V HN -0.022 nan 8.190 nan 0.000 0.459 143 V N 4.738 124.528 119.914 -0.206 0.000 2.495 143 V HA 0.531 4.651 4.120 0.001 0.000 0.298 143 V C -0.494 175.385 176.094 -0.359 0.000 1.031 143 V CA -0.397 61.706 62.300 -0.328 0.000 0.871 143 V CB 1.678 33.371 31.823 -0.217 0.000 0.988 143 V HN 0.652 nan 8.190 nan 0.000 0.432 144 I N 4.583 124.841 120.570 -0.519 0.000 2.411 144 I HA 0.371 4.541 4.170 0.001 0.000 0.284 144 I C 0.337 176.261 176.117 -0.321 0.000 1.012 144 I CA 0.005 61.034 61.300 -0.452 0.000 1.119 144 I CB 1.269 38.825 38.000 -0.740 0.000 1.261 144 I HN 0.619 nan 8.210 nan 0.000 0.448 145 N N 4.054 122.664 118.700 -0.151 0.000 2.322 145 N HA 0.200 4.941 4.740 0.001 0.000 0.270 145 N C -0.276 175.238 175.510 0.007 0.000 1.286 145 N CA -0.657 52.383 53.050 -0.015 0.000 0.948 145 N CB 0.372 38.875 38.487 0.027 0.000 1.164 145 N HN 0.588 nan 8.380 nan 0.000 0.551 146 Q N -0.514 119.318 119.800 0.052 0.000 2.394 146 Q HA 0.274 4.615 4.340 0.001 0.000 0.248 146 Q C 0.462 176.485 176.000 0.039 0.000 0.992 146 Q CA -0.152 55.687 55.803 0.060 0.000 0.888 146 Q CB 0.767 29.544 28.738 0.065 0.000 1.257 146 Q HN 0.788 nan 8.270 nan 0.000 0.462 147 G N 0.797 109.625 108.800 0.047 0.000 2.148 147 G HA2 -0.239 3.721 3.960 0.001 0.000 0.254 147 G HA3 -0.239 3.721 3.960 0.001 0.000 0.254 147 G C -0.100 174.815 174.900 0.026 0.000 0.981 147 G CA 0.102 45.225 45.100 0.038 0.000 0.670 147 G HN 0.541 nan 8.290 nan 0.000 0.528 148 V N 0.957 120.882 119.914 0.019 0.000 2.567 148 V HA 0.658 4.778 4.120 0.001 0.000 0.289 148 V C 0.618 176.720 176.094 0.014 0.000 1.049 148 V CA 0.209 62.510 62.300 0.001 0.000 0.969 148 V CB 1.758 33.560 31.823 -0.035 0.000 0.995 148 V HN 0.304 nan 8.190 nan 0.000 0.471 149 T N 5.792 120.352 114.554 0.012 0.000 2.792 149 T HA 0.564 4.915 4.350 0.001 0.000 0.280 149 T C -0.364 174.343 174.700 0.012 0.000 0.990 149 T CA -0.290 61.823 62.100 0.022 0.000 0.960 149 T CB 0.995 69.878 68.868 0.024 0.000 0.939 149 T HN 0.317 nan 8.240 nan 0.000 0.439 150 I N 3.064 123.646 120.570 0.020 0.000 2.312 150 I HA 0.329 4.499 4.170 0.001 0.000 0.290 150 I C 1.230 177.365 176.117 0.031 0.000 1.008 150 I CA -0.515 60.793 61.300 0.014 0.000 1.226 150 I CB 0.879 38.886 38.000 0.012 0.000 1.371 150 I HN 0.734 nan 8.210 nan 0.000 0.468 151 G N 4.778 113.593 108.800 0.024 0.000 2.432 151 G HA2 0.328 4.288 3.960 0.001 0.000 0.239 151 G HA3 0.328 4.288 3.960 0.001 0.000 0.239 151 G C 0.398 175.323 174.900 0.041 0.000 1.291 151 G CA -0.342 44.776 45.100 0.029 0.000 0.863 151 G HN 0.827 nan 8.290 nan 0.000 0.560 152 A N 2.126 124.972 122.820 0.045 0.000 2.540 152 A HA 0.436 4.757 4.320 0.001 0.000 0.239 152 A C 1.386 179.003 177.584 0.054 0.000 1.061 152 A CA 0.529 52.599 52.037 0.055 0.000 0.758 152 A CB -0.121 18.910 19.000 0.051 0.000 0.991 152 A HN 1.166 nan 8.150 nan 0.000 0.502 153 R N 0.194 120.736 120.500 0.070 0.000 3.892 153 R HA -0.129 4.212 4.340 0.001 0.000 0.441 153 R C 0.302 176.650 176.300 0.078 0.000 1.052 153 R CA 0.875 57.018 56.100 0.072 0.000 1.190 153 R CB -2.456 27.873 30.300 0.049 0.000 1.808 153 R HN 0.618 nan 8.270 nan 0.000 0.538 154 S N 0.015 115.759 115.700 0.073 0.000 2.632 154 S HA 0.572 5.042 4.470 0.001 0.000 0.267 154 S C 0.222 174.865 174.600 0.072 0.000 1.276 154 S CA -0.456 57.777 58.200 0.055 0.000 0.998 154 S CB 2.010 65.228 63.200 0.030 0.000 0.953 154 S HN 0.123 nan 8.310 nan 0.000 0.547 155 V N 2.039 121.963 119.914 0.018 0.000 2.638 155 V HA 0.444 4.564 4.120 0.001 0.000 0.306 155 V C -0.815 175.193 176.094 -0.144 0.000 1.052 155 V CA -0.693 61.575 62.300 -0.053 0.000 0.885 155 V CB 1.887 33.673 31.823 -0.061 0.000 0.999 155 V HN 0.611 nan 8.190 nan 0.000 0.424 156 V N 3.871 123.655 119.914 -0.216 0.000 2.357 156 V HA 0.698 4.819 4.120 0.001 0.000 0.284 156 V C 0.695 176.613 176.094 -0.293 0.000 1.018 156 V CA -0.544 61.633 62.300 -0.206 0.000 0.841 156 V CB 1.590 33.319 31.823 -0.156 0.000 0.991 156 V HN 1.055 nan 8.190 nan 0.000 0.437 157 A N 4.292 126.968 122.820 -0.241 0.000 2.466 157 A HA 0.651 4.971 4.320 0.001 0.000 0.238 157 A C 0.948 178.420 177.584 -0.186 0.000 1.074 157 A CA 0.407 52.300 52.037 -0.240 0.000 0.774 157 A CB 0.188 19.090 19.000 -0.162 0.000 1.015 157 A HN 1.502 nan 8.150 nan 0.000 0.498 158 A N 1.149 123.873 122.820 -0.160 0.000 2.555 158 A HA 0.320 4.640 4.320 0.001 0.000 0.233 158 A C 1.102 178.644 177.584 -0.070 0.000 1.060 158 A CA 0.916 52.899 52.037 -0.091 0.000 0.759 158 A CB -0.528 18.441 19.000 -0.051 0.000 0.995 158 A HN 2.031 nan 8.150 nan 0.000 0.506 159 N N -1.010 117.658 118.700 -0.052 0.000 2.753 159 N HA -0.184 4.557 4.740 0.001 0.000 0.251 159 N C 0.162 175.640 175.510 -0.053 0.000 1.097 159 N CA 1.402 54.427 53.050 -0.041 0.000 0.786 159 N CB -1.574 36.897 38.487 -0.026 0.000 1.137 159 N HN 1.190 nan 8.380 nan 0.000 0.566 160 S N -1.000 114.655 115.700 -0.075 0.000 2.584 160 S HA 0.564 5.034 4.470 0.001 0.000 0.273 160 S C 0.001 174.548 174.600 -0.089 0.000 1.311 160 S CA -0.262 57.889 58.200 -0.081 0.000 1.034 160 S CB 1.377 64.517 63.200 -0.099 0.000 0.939 160 S HN 0.150 nan 8.310 nan 0.000 0.513 161 V N 4.946 124.814 119.914 -0.076 0.000 2.350 161 V HA 0.387 4.507 4.120 0.001 0.000 0.285 161 V C -0.582 175.465 176.094 -0.079 0.000 1.014 161 V CA -0.698 61.554 62.300 -0.079 0.000 0.831 161 V CB 1.503 33.301 31.823 -0.041 0.000 1.000 161 V HN 0.802 nan 8.190 nan 0.000 0.433 162 V N 5.560 125.409 119.914 -0.108 0.000 2.350 162 V HA 0.387 4.508 4.120 0.001 0.000 0.276 162 V C 0.656 176.705 176.094 -0.075 0.000 1.028 162 V CA -0.386 61.857 62.300 -0.095 0.000 0.860 162 V CB 1.342 33.088 31.823 -0.127 0.000 0.990 162 V HN 0.853 nan 8.190 nan 0.000 0.453 163 N N 2.967 121.639 118.700 -0.046 0.000 2.250 163 N HA 0.082 4.822 4.740 0.001 0.000 0.190 163 N C 0.485 175.983 175.510 -0.020 0.000 1.116 163 N CA 0.118 53.152 53.050 -0.026 0.000 0.881 163 N CB 0.780 39.261 38.487 -0.011 0.000 1.006 163 N HN 0.887 nan 8.380 nan 0.000 0.491 164 Q N -0.523 119.262 119.800 -0.025 0.000 2.687 164 Q HA 0.354 4.694 4.340 0.001 0.000 0.305 164 Q C -1.580 174.408 176.000 -0.020 0.000 1.006 164 Q CA -0.758 55.035 55.803 -0.016 0.000 0.763 164 Q CB 0.927 29.659 28.738 -0.010 0.000 1.506 164 Q HN -0.222 nan 8.270 nan 0.000 0.459 165 D N 0.871 121.264 120.400 -0.011 0.000 2.455 165 D HA 0.214 4.854 4.640 0.001 0.000 0.241 165 D C -0.630 175.663 176.300 -0.012 0.000 1.138 165 D CA 0.211 54.206 54.000 -0.008 0.000 0.877 165 D CB 1.125 41.925 40.800 0.001 0.000 1.187 165 D HN 0.264 nan 8.370 nan 0.000 0.451 166 V N 5.054 124.960 119.914 -0.014 0.000 2.435 166 V HA 0.279 4.399 4.120 0.001 0.000 0.290 166 V C -1.993 174.099 176.094 -0.003 0.000 1.030 166 V CA -1.634 60.658 62.300 -0.015 0.000 0.881 166 V CB 1.765 33.574 31.823 -0.024 0.000 0.983 166 V HN 0.419 nan 8.190 nan 0.000 0.445 167 P HA 0.273 nan 4.420 nan 0.000 0.272 167 P C -2.672 174.633 177.300 0.009 0.000 1.230 167 P CA -1.442 61.661 63.100 0.005 0.000 0.788 167 P CB -0.050 31.651 31.700 0.002 0.000 0.949 168 P HA -0.020 nan 4.420 nan 0.000 0.269 168 P C -0.287 177.024 177.300 0.019 0.000 1.215 168 P CA 0.679 63.791 63.100 0.021 0.000 0.780 168 P CB 0.065 31.778 31.700 0.021 0.000 0.898 169 D N -0.945 119.470 120.400 0.025 0.000 2.746 169 D HA -0.108 4.532 4.640 0.001 0.000 0.236 169 D C -0.704 175.607 176.300 0.018 0.000 1.129 169 D CA 1.283 55.297 54.000 0.024 0.000 0.691 169 D CB -1.548 39.264 40.800 0.019 0.000 1.077 169 D HN 0.347 nan 8.370 nan 0.000 0.432 170 T N 0.301 114.865 114.554 0.016 0.000 2.916 170 T HA 0.513 4.864 4.350 0.001 0.000 0.305 170 T C -0.559 174.138 174.700 -0.006 0.000 1.119 170 T CA -0.723 61.379 62.100 0.003 0.000 1.008 170 T CB 2.451 71.318 68.868 -0.002 0.000 1.129 170 T HN 0.068 nan 8.240 nan 0.000 0.480 171 L N 4.458 125.670 121.223 -0.018 0.000 2.276 171 L HA 0.749 5.089 4.340 0.001 0.000 0.286 171 L C -0.329 176.511 176.870 -0.050 0.000 1.024 171 L CA -0.582 54.233 54.840 -0.041 0.000 0.826 171 L CB 0.536 42.571 42.059 -0.040 0.000 1.211 171 L HN 0.592 nan 8.230 nan 0.000 0.422 172 V N 2.370 122.244 119.914 -0.067 0.000 2.994 172 V HA 1.120 5.240 4.120 0.001 0.000 0.318 172 V C -0.048 175.993 176.094 -0.087 0.000 1.085 172 V CA 0.064 62.324 62.300 -0.066 0.000 0.998 172 V CB 1.432 33.220 31.823 -0.059 0.000 1.063 172 V HN 0.990 nan 8.190 nan 0.000 0.447 173 G N -0.405 108.350 108.800 -0.074 0.000 2.667 173 G HA2 0.815 4.775 3.960 0.001 0.000 0.294 173 G HA3 0.815 4.775 3.960 0.001 0.000 0.294 173 G C -0.302 174.562 174.900 -0.060 0.000 1.467 173 G CA 0.233 45.286 45.100 -0.078 0.000 0.852 173 G HN 2.374 nan 8.290 nan 0.000 0.521 174 G N -0.946 107.819 108.800 -0.058 0.000 2.479 174 G HA2 0.436 4.396 3.960 0.001 0.000 0.686 174 G HA3 0.436 4.396 3.960 0.001 0.000 0.686 174 G C -0.569 174.306 174.900 -0.042 0.000 1.295 174 G CA -0.097 44.977 45.100 -0.044 0.000 0.922 174 G HN 1.384 nan 8.290 nan 0.000 0.582 175 T N 2.967 117.502 114.554 -0.031 0.000 2.864 175 T HA 0.634 4.984 4.350 0.001 0.000 0.310 175 T C -1.883 172.806 174.700 -0.018 0.000 1.040 175 T CA -0.528 61.557 62.100 -0.025 0.000 0.977 175 T CB 1.447 70.304 68.868 -0.019 0.000 0.976 175 T HN 0.656 nan 8.240 nan 0.000 0.459 176 P HA 0.517 nan 4.420 nan 0.000 0.272 176 P C -0.414 176.868 177.300 -0.032 0.000 1.230 176 P CA -0.703 62.383 63.100 -0.024 0.000 0.788 176 P CB 0.376 32.066 31.700 -0.018 0.000 0.949 177 A N 1.998 124.793 122.820 -0.042 0.000 2.445 177 A HA 0.452 4.772 4.320 0.001 0.000 0.242 177 A C 0.534 178.096 177.584 -0.038 0.000 1.075 177 A CA -0.106 51.902 52.037 -0.048 0.000 0.777 177 A CB -0.092 18.871 19.000 -0.062 0.000 1.013 177 A HN 0.715 nan 8.150 nan 0.000 0.493 178 R N 1.036 121.514 120.500 -0.037 0.000 2.888 178 R HA 0.719 5.060 4.340 0.001 0.000 0.264 178 R C -1.372 174.909 176.300 -0.031 0.000 1.045 178 R CA -0.936 55.146 56.100 -0.029 0.000 0.962 178 R CB 1.024 31.309 30.300 -0.024 0.000 1.210 178 R HN 0.438 nan 8.270 nan 0.000 0.479 179 I N 3.176 123.732 120.570 -0.025 0.000 2.347 179 I HA 0.007 4.177 4.170 0.001 0.000 0.294 179 I C 1.236 177.339 176.117 -0.023 0.000 1.090 179 I CA -0.223 61.062 61.300 -0.024 0.000 1.314 179 I CB 0.718 38.708 38.000 -0.017 0.000 1.423 179 I HN 0.576 nan 8.210 nan 0.000 0.503 180 L N 5.877 127.083 121.223 -0.029 0.000 2.044 180 L HA 0.029 4.369 4.340 0.001 0.000 0.205 180 L C 1.197 178.055 176.870 -0.019 0.000 1.075 180 L CA 1.174 55.998 54.840 -0.027 0.000 0.747 180 L CB -0.209 41.828 42.059 -0.037 0.000 0.903 180 L HN 0.658 nan 8.230 nan 0.000 0.435 181 R N -1.090 119.399 120.500 -0.017 0.000 2.728 181 R HA 0.198 4.538 4.340 0.001 0.000 0.274 181 R C -1.270 175.026 176.300 -0.006 0.000 1.032 181 R CA -0.483 55.611 56.100 -0.010 0.000 0.866 181 R CB 1.399 31.695 30.300 -0.007 0.000 1.263 181 R HN -0.122 nan 8.270 nan 0.000 0.475 182 S N 1.789 117.488 115.700 -0.001 0.000 2.537 182 S HA 0.314 4.784 4.470 0.001 0.000 0.275 182 S C 0.764 175.369 174.600 0.008 0.000 1.272 182 S CA -0.737 57.465 58.200 0.003 0.000 1.050 182 S CB 0.857 64.059 63.200 0.003 0.000 0.961 182 S HN 0.566 nan 8.310 nan 0.000 0.496 183 L N 3.540 124.771 121.223 0.013 0.000 2.529 183 L HA 0.209 4.550 4.340 0.001 0.000 0.223 183 L C 1.358 178.239 176.870 0.019 0.000 1.113 183 L CA -0.014 54.838 54.840 0.021 0.000 0.861 183 L CB -0.223 41.855 42.059 0.031 0.000 1.012 183 L HN 0.678 nan 8.230 nan 0.000 0.461 184 K N 1.728 122.137 120.400 0.014 0.000 2.295 184 K HA 0.195 4.515 4.320 0.001 0.000 0.270 184 K C -1.194 175.412 176.600 0.010 0.000 1.011 184 K CA -0.045 56.249 56.287 0.012 0.000 0.953 184 K CB 1.174 33.680 32.500 0.010 0.000 0.956 184 K HN 0.005 nan 8.250 nan 0.000 0.477 185 D N 0.000 120.405 120.400 0.008 0.000 6.856 185 D HA 0.000 4.640 4.640 0.001 0.000 0.175 185 D CA 0.000 54.004 54.000 0.006 0.000 0.868 185 D CB 0.000 40.804 40.800 0.007 0.000 0.688 185 D HN 0.000 nan 8.370 nan 0.000 0.683