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 3f0o_1_B DATA FIRST_RESID 1 DATA SEQUENCE MKLAPYILEL LTXXXXXXGT ADLLVPLLRE LAKGRPVSRT TLAGILDWPA DATA SEQUENCE ERVAAVLEQA TSTEYDKDGN IIGYGLTLRE TSYVFEIDDR RLYAWCALDT DATA SEQUENCE LIFPALIGRT ARVSSHCAAT GAPVSLTVSP SEIQAVEPAG MAVSLVLPXX DATA SEQUENCE XADVRQSFCC HVHFFASVPT AEDWASKHQG LEGLAIVSVH EAFGLGQEFN DATA SEQUENCE RHLL 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 0.000 176.344 176.300 0.074 0.000 1.140 1 M CA 0.000 55.333 55.300 0.054 0.000 0.988 1 M CB 0.000 32.623 32.600 0.038 0.000 1.302 2 K N 4.388 124.845 120.400 0.095 0.000 2.349 2 K HA 0.321 5.215 4.320 0.956 0.000 0.289 2 K C 0.204 176.909 176.600 0.174 0.000 1.064 2 K CA -0.086 56.266 56.287 0.108 0.000 0.947 2 K CB 0.578 33.132 32.500 0.089 0.000 1.007 2 K HN 0.611 nan 8.250 nan 0.000 0.478 3 L N 2.297 123.619 121.223 0.165 0.000 2.585 3 L HA 0.062 4.976 4.340 0.956 0.000 0.226 3 L C 2.089 179.102 176.870 0.238 0.000 1.113 3 L CA 0.059 55.047 54.840 0.246 0.000 0.876 3 L CB -0.086 42.061 42.059 0.148 0.000 1.072 3 L HN 0.763 nan 8.230 nan 0.000 0.468 4 A N 1.622 124.525 122.820 0.139 0.000 1.927 4 A HA -0.162 4.732 4.320 0.956 0.000 0.220 4 A C -0.115 177.487 177.584 0.030 0.000 1.185 4 A CA 1.911 53.994 52.037 0.077 0.000 0.639 4 A CB -1.657 17.372 19.000 0.047 0.000 0.820 4 A HN 0.275 nan 8.150 nan 0.000 0.451 5 P HA -0.123 nan 4.420 nan 0.000 0.217 5 P C 0.844 178.005 177.300 -0.231 0.000 1.150 5 P CA 1.146 64.137 63.100 -0.182 0.000 0.832 5 P CB -0.189 31.308 31.700 -0.340 0.000 0.787 6 Y N -0.935 119.380 120.300 0.025 0.000 2.220 6 Y HA -0.055 5.055 4.550 0.933 0.000 0.291 6 Y C 2.330 178.226 175.900 -0.005 0.000 1.129 6 Y CA 0.746 58.862 58.100 0.027 0.000 1.161 6 Y CB -1.136 37.362 38.460 0.064 0.000 0.997 6 Y HN -0.147 nan 8.280 nan 0.000 0.522 7 I N -0.652 120.009 120.570 0.151 0.000 2.226 7 I HA -0.275 4.469 4.170 0.956 0.000 0.245 7 I C 2.277 178.393 176.117 -0.002 0.000 1.100 7 I CA 1.013 62.364 61.300 0.086 0.000 1.374 7 I CB -0.394 37.647 38.000 0.067 0.000 1.057 7 I HN 0.217 nan 8.210 nan 0.000 0.413 8 L N 0.759 121.960 121.223 -0.037 0.000 2.046 8 L HA -0.173 4.741 4.340 0.956 0.000 0.208 8 L C 2.399 179.231 176.870 -0.063 0.000 1.077 8 L CA 1.950 56.747 54.840 -0.072 0.000 0.747 8 L CB -0.645 41.372 42.059 -0.070 0.000 0.896 8 L HN 0.133 nan 8.230 nan 0.000 0.432 9 E N -0.458 119.701 120.200 -0.069 0.000 2.158 9 E HA -0.097 4.827 4.350 0.956 0.000 0.191 9 E C 2.356 178.892 176.600 -0.107 0.000 0.982 9 E CA 0.913 57.263 56.400 -0.084 0.000 0.823 9 E CB -0.341 29.301 29.700 -0.096 0.000 0.766 9 E HN 0.498 nan 8.360 nan 0.000 0.468 10 L N 0.416 121.576 121.223 -0.106 0.000 2.042 10 L HA -0.184 4.730 4.340 0.956 0.000 0.210 10 L C 2.467 179.398 176.870 0.102 0.000 1.076 10 L CA 0.977 55.756 54.840 -0.101 0.000 0.749 10 L CB -0.327 41.698 42.059 -0.056 0.000 0.893 10 L HN 0.119 nan 8.230 nan 0.000 0.432 11 L N -1.294 119.983 121.223 0.090 0.000 2.044 11 L HA -0.076 4.838 4.340 0.956 0.000 0.205 11 L C 1.435 178.311 176.870 0.010 0.000 1.075 11 L CA 0.570 55.436 54.840 0.042 0.000 0.747 11 L CB -0.712 41.298 42.059 -0.083 0.000 0.903 11 L HN 0.226 nan 8.230 nan 0.000 0.435 20 T N 2.401 117.071 114.554 0.193 0.000 2.737 20 T HA -0.024 4.900 4.350 0.956 0.000 0.269 20 T C 2.612 177.412 174.700 0.166 0.000 1.040 20 T CA 2.584 64.799 62.100 0.191 0.000 1.142 20 T CB -0.412 68.548 68.868 0.153 0.000 0.861 20 T HN 0.666 nan 8.240 nan 0.000 0.456 21 A N 1.777 124.675 122.820 0.130 0.000 1.930 21 A HA -0.120 4.773 4.320 0.956 0.000 0.217 21 A C 2.115 179.741 177.584 0.071 0.000 1.175 21 A CA 1.451 53.539 52.037 0.085 0.000 0.627 21 A CB -0.431 18.598 19.000 0.049 0.000 0.815 21 A HN 0.416 nan 8.150 nan 0.000 0.443 22 D N -0.659 119.808 120.400 0.111 0.000 2.277 22 D HA -0.031 5.183 4.640 0.956 0.000 0.208 22 D C 1.758 178.004 176.300 -0.091 0.000 0.962 22 D CA 0.693 54.727 54.000 0.056 0.000 0.865 22 D CB 0.101 41.017 40.800 0.193 0.000 0.939 22 D HN 0.471 nan 8.370 nan 0.000 0.510 23 L N 0.550 121.732 121.223 -0.067 0.000 2.307 23 L HA -0.017 4.897 4.340 0.956 0.000 0.211 23 L C 2.139 178.891 176.870 -0.196 0.000 1.099 23 L CA 0.293 54.999 54.840 -0.223 0.000 0.816 23 L CB 0.084 42.059 42.059 -0.140 0.000 0.952 23 L HN -0.083 nan 8.230 nan 0.000 0.455 24 L N -0.734 120.448 121.223 -0.067 0.000 1.989 24 L HA -0.194 4.720 4.340 0.956 0.000 0.211 24 L C 2.283 179.099 176.870 -0.089 0.000 1.071 24 L CA 1.974 56.800 54.840 -0.024 0.000 0.749 24 L CB -0.470 41.667 42.059 0.129 0.000 0.890 24 L HN 0.040 nan 8.230 nan 0.000 0.431 25 V N 0.116 119.988 119.914 -0.070 0.000 2.307 25 V HA -0.155 4.538 4.120 0.956 0.000 0.245 25 V C -0.112 175.909 176.094 -0.122 0.000 1.045 25 V CA 2.093 64.348 62.300 -0.075 0.000 1.024 25 V CB -1.809 29.988 31.823 -0.043 0.000 0.651 25 V HN 0.373 nan 8.190 nan 0.000 0.449 26 P HA -0.147 nan 4.420 nan 0.000 0.216 26 P C 1.889 179.070 177.300 -0.197 0.000 1.150 26 P CA 1.175 64.170 63.100 -0.175 0.000 0.837 26 P CB -0.049 31.515 31.700 -0.226 0.000 0.786 27 L N -1.018 120.055 121.223 -0.250 0.000 2.072 27 L HA -0.078 4.836 4.340 0.956 0.000 0.205 27 L C 2.150 178.864 176.870 -0.260 0.000 1.079 27 L CA 1.658 56.322 54.840 -0.295 0.000 0.752 27 L CB -1.405 40.369 42.059 -0.474 0.000 0.906 27 L HN -0.132 nan 8.230 nan 0.000 0.436 28 L N -0.788 120.281 121.223 -0.256 0.000 2.042 28 L HA -0.218 4.696 4.340 0.956 0.000 0.210 28 L C 2.743 179.492 176.870 -0.203 0.000 1.076 28 L CA 1.394 56.060 54.840 -0.290 0.000 0.749 28 L CB -0.519 41.339 42.059 -0.335 0.000 0.893 28 L HN 0.242 nan 8.230 nan 0.000 0.432 29 R N -0.545 119.867 120.500 -0.147 0.000 2.115 29 R HA -0.115 4.799 4.340 0.956 0.000 0.230 29 R C 2.236 178.481 176.300 -0.090 0.000 1.111 29 R CA 0.791 56.833 56.100 -0.096 0.000 0.976 29 R CB -0.095 30.159 30.300 -0.077 0.000 0.870 29 R HN 0.326 nan 8.270 nan 0.000 0.445 30 E N 0.905 121.037 120.200 -0.113 0.000 2.046 30 E HA -0.114 4.810 4.350 0.956 0.000 0.190 30 E C 2.098 178.646 176.600 -0.087 0.000 0.982 30 E CA 0.912 57.255 56.400 -0.096 0.000 0.800 30 E CB -0.136 29.498 29.700 -0.110 0.000 0.756 30 E HN 0.312 nan 8.360 nan 0.000 0.449 31 L N 0.650 121.802 121.223 -0.118 0.000 2.191 31 L HA -0.120 4.794 4.340 0.956 0.000 0.212 31 L C 2.344 179.171 176.870 -0.071 0.000 1.103 31 L CA 0.866 55.644 54.840 -0.104 0.000 0.769 31 L CB -0.426 41.538 42.059 -0.157 0.000 0.908 31 L HN 0.043 nan 8.230 nan 0.000 0.438 32 A N -0.080 122.697 122.820 -0.071 0.000 2.125 32 A HA -0.179 4.715 4.320 0.956 0.000 0.219 32 A C 2.162 179.745 177.584 -0.001 0.000 1.156 32 A CA 1.243 53.270 52.037 -0.017 0.000 0.671 32 A CB -0.295 18.704 19.000 -0.003 0.000 0.794 32 A HN 0.362 nan 8.150 nan 0.000 0.459 33 K N -1.483 118.906 120.400 -0.017 0.000 2.432 33 K HA 0.169 5.062 4.320 0.956 0.000 0.196 33 K C 1.133 177.733 176.600 -0.000 0.000 1.038 33 K CA 0.501 56.782 56.287 -0.009 0.000 0.986 33 K CB -0.076 32.413 32.500 -0.018 0.000 0.782 33 K HN 0.651 nan 8.250 nan 0.000 0.485 34 G N 1.645 110.447 108.800 0.003 0.000 2.157 34 G HA2 -0.260 4.274 3.960 0.956 0.000 0.239 34 G HA3 -0.260 4.274 3.960 0.956 0.000 0.239 34 G C -0.160 174.752 174.900 0.021 0.000 0.982 34 G CA -0.127 44.983 45.100 0.018 0.000 0.650 34 G HN 0.255 nan 8.290 nan 0.000 0.527 35 R N -0.147 120.359 120.500 0.010 0.000 2.888 35 R HA 0.574 5.488 4.340 0.956 0.000 0.266 35 R C -2.716 173.588 176.300 0.007 0.000 1.020 35 R CA -2.078 54.030 56.100 0.013 0.000 0.963 35 R CB 1.527 31.832 30.300 0.008 0.000 1.197 35 R HN 0.013 nan 8.270 nan 0.000 0.481 36 P HA 0.034 nan 4.420 nan 0.000 0.269 36 P C -1.027 176.274 177.300 0.002 0.000 1.215 36 P CA -0.178 62.932 63.100 0.017 0.000 0.780 36 P CB 0.585 32.307 31.700 0.037 0.000 0.898 37 V N 1.889 121.798 119.914 -0.009 0.000 2.495 37 V HA 0.359 5.053 4.120 0.956 0.000 0.298 37 V C 0.366 176.460 176.094 -0.001 0.000 1.031 37 V CA -0.536 61.749 62.300 -0.025 0.000 0.871 37 V CB 1.515 33.296 31.823 -0.069 0.000 0.988 37 V HN 0.668 nan 8.190 nan 0.000 0.432 38 S N 4.733 120.433 115.700 0.001 0.000 2.610 38 S HA 0.415 5.458 4.470 0.956 0.000 0.273 38 S C 0.897 175.504 174.600 0.011 0.000 1.274 38 S CA -0.636 57.576 58.200 0.021 0.000 1.023 38 S CB 1.306 64.516 63.200 0.017 0.000 0.962 38 S HN 0.634 nan 8.310 nan 0.000 0.523 39 R N 0.408 120.930 120.500 0.037 0.000 2.120 39 R HA -0.074 4.839 4.340 0.956 0.000 0.234 39 R C 2.426 178.737 176.300 0.019 0.000 1.123 39 R CA 1.806 57.926 56.100 0.034 0.000 0.975 39 R CB -0.977 29.361 30.300 0.063 0.000 0.866 39 R HN 0.964 nan 8.270 nan 0.000 0.446 40 T N -2.332 112.232 114.554 0.017 0.000 2.821 40 T HA -0.072 4.851 4.350 0.956 0.000 0.267 40 T C 1.957 176.652 174.700 -0.008 0.000 1.046 40 T CA 1.582 63.689 62.100 0.011 0.000 1.139 40 T CB -0.368 68.507 68.868 0.013 0.000 0.871 40 T HN 0.044 nan 8.240 nan 0.000 0.454 41 T N 2.225 116.768 114.554 -0.019 0.000 2.746 41 T HA 0.108 5.032 4.350 0.956 0.000 0.267 41 T C 1.870 176.529 174.700 -0.068 0.000 1.039 41 T CA 1.191 63.268 62.100 -0.038 0.000 1.142 41 T CB -0.501 68.343 68.868 -0.040 0.000 0.866 41 T HN 0.290 nan 8.240 nan 0.000 0.444 42 L N 0.632 121.806 121.223 -0.081 0.000 2.017 42 L HA -0.093 4.821 4.340 0.956 0.000 0.208 42 L C 3.031 179.809 176.870 -0.152 0.000 1.073 42 L CA 1.281 56.037 54.840 -0.140 0.000 0.745 42 L CB -0.650 41.322 42.059 -0.145 0.000 0.894 42 L HN 0.242 nan 8.230 nan 0.000 0.432 43 A N 0.116 122.900 122.820 -0.061 0.000 1.978 43 A HA -0.139 4.754 4.320 0.956 0.000 0.220 43 A C 2.348 179.918 177.584 -0.024 0.000 1.170 43 A CA 1.738 53.774 52.037 -0.001 0.000 0.636 43 A CB -1.109 17.935 19.000 0.073 0.000 0.810 43 A HN 0.476 nan 8.150 nan 0.000 0.448 44 G N -0.171 108.605 108.800 -0.039 0.000 2.394 44 G HA2 -0.115 4.419 3.960 0.956 0.000 0.215 44 G HA3 -0.115 4.419 3.960 0.956 0.000 0.215 44 G C 1.505 176.365 174.900 -0.068 0.000 1.165 44 G CA 0.994 46.072 45.100 -0.035 0.000 0.784 44 G HN 0.472 nan 8.290 nan 0.000 0.535 45 I N 0.268 120.771 120.570 -0.112 0.000 2.252 45 I HA -0.067 4.677 4.170 0.956 0.000 0.245 45 I C 2.309 178.313 176.117 -0.189 0.000 1.102 45 I CA 0.824 62.041 61.300 -0.139 0.000 1.385 45 I CB -0.034 37.868 38.000 -0.163 0.000 1.064 45 I HN 0.106 nan 8.210 nan 0.000 0.414 46 L N -0.429 120.613 121.223 -0.302 0.000 2.509 46 L HA 0.049 4.962 4.340 0.956 0.000 0.222 46 L C 0.310 177.067 176.870 -0.188 0.000 1.123 46 L CA 0.052 54.606 54.840 -0.477 0.000 0.856 46 L CB -0.349 40.963 42.059 -1.244 0.000 0.985 46 L HN 0.193 nan 8.230 nan 0.000 0.456 47 D N -0.420 119.953 120.400 -0.046 0.000 2.697 47 D HA -0.215 4.999 4.640 0.956 0.000 0.238 47 D C -0.951 175.531 176.300 0.303 0.000 1.152 47 D CA 0.495 54.553 54.000 0.096 0.000 0.666 47 D CB -0.532 40.319 40.800 0.084 0.000 1.037 47 D HN 0.085 nan 8.370 nan 0.000 0.423 48 W N -0.020 121.275 121.300 -0.009 0.000 2.639 48 W HA 0.521 5.753 4.660 0.953 0.000 0.347 48 W C -1.810 174.706 176.519 -0.005 0.000 1.067 48 W CA -2.340 55.001 57.345 -0.007 0.000 1.218 48 W CB 0.060 29.515 29.460 -0.008 0.000 1.393 48 W HN -0.049 nan 8.180 nan 0.000 0.557 49 P HA 0.183 nan 4.420 nan 0.000 0.274 49 P C 0.450 177.823 177.300 0.122 0.000 1.231 49 P CA 0.072 63.233 63.100 0.101 0.000 0.790 49 P CB 0.766 32.483 31.700 0.029 0.000 0.951 50 A N 2.220 125.094 122.820 0.089 0.000 1.948 50 A HA -0.251 4.643 4.320 0.956 0.000 0.220 50 A C 1.846 179.477 177.584 0.078 0.000 1.177 50 A CA 1.814 53.903 52.037 0.086 0.000 0.636 50 A CB -1.098 17.936 19.000 0.056 0.000 0.815 50 A HN 0.564 nan 8.150 nan 0.000 0.449 51 E N -0.729 119.499 120.200 0.046 0.000 2.153 51 E HA -0.157 4.767 4.350 0.956 0.000 0.194 51 E C 2.124 178.735 176.600 0.018 0.000 0.988 51 E CA 1.358 57.772 56.400 0.024 0.000 0.811 51 E CB -0.215 29.485 29.700 -0.000 0.000 0.746 51 E HN 0.676 nan 8.360 nan 0.000 0.466 52 R N 0.009 120.512 120.500 0.005 0.000 2.075 52 R HA -0.038 4.876 4.340 0.956 0.000 0.226 52 R C 2.010 178.380 176.300 0.117 0.000 1.114 52 R CA 0.808 56.864 56.100 -0.073 0.000 0.972 52 R CB -0.093 30.005 30.300 -0.337 0.000 0.869 52 R HN 0.054 nan 8.270 nan 0.000 0.437 53 V N 1.225 121.324 119.914 0.308 0.000 2.332 53 V HA -0.265 4.429 4.120 0.956 0.000 0.248 53 V C 2.425 178.639 176.094 0.199 0.000 1.055 53 V CA 2.041 64.544 62.300 0.339 0.000 1.038 53 V CB -0.727 31.240 31.823 0.239 0.000 0.651 53 V HN 0.542 nan 8.190 nan 0.000 0.450 54 A N -0.242 122.659 122.820 0.136 0.000 1.930 54 A HA -0.036 4.858 4.320 0.956 0.000 0.217 54 A C 2.417 180.061 177.584 0.100 0.000 1.175 54 A CA 1.867 53.967 52.037 0.105 0.000 0.627 54 A CB -0.672 18.369 19.000 0.069 0.000 0.815 54 A HN 0.563 nan 8.150 nan 0.000 0.443 55 A N -0.460 122.407 122.820 0.079 0.000 1.902 55 A HA 0.002 4.896 4.320 0.956 0.000 0.217 55 A C 2.219 179.858 177.584 0.091 0.000 1.181 55 A CA 1.809 53.881 52.037 0.059 0.000 0.623 55 A CB -0.899 18.108 19.000 0.012 0.000 0.818 55 A HN 0.380 nan 8.150 nan 0.000 0.443 56 V N 0.090 120.082 119.914 0.131 0.000 2.307 56 V HA -0.230 4.464 4.120 0.956 0.000 0.245 56 V C 2.534 178.740 176.094 0.188 0.000 1.045 56 V CA 1.859 64.261 62.300 0.170 0.000 1.024 56 V CB -0.775 31.199 31.823 0.253 0.000 0.651 56 V HN 0.554 nan 8.190 nan 0.000 0.449 57 L N -0.039 121.301 121.223 0.195 0.000 2.141 57 L HA -0.175 4.738 4.340 0.956 0.000 0.209 57 L C 2.612 179.610 176.870 0.213 0.000 1.094 57 L CA 1.678 56.658 54.840 0.233 0.000 0.763 57 L CB -0.585 41.618 42.059 0.239 0.000 0.908 57 L HN 0.457 nan 8.230 nan 0.000 0.437 58 E N 0.019 120.313 120.200 0.158 0.000 2.118 58 E HA -0.261 4.663 4.350 0.956 0.000 0.195 58 E C 1.924 178.593 176.600 0.116 0.000 0.992 58 E CA 1.197 57.670 56.400 0.123 0.000 0.804 58 E CB 0.194 29.944 29.700 0.084 0.000 0.741 58 E HN 0.481 nan 8.360 nan 0.000 0.458 59 Q N -0.638 119.232 119.800 0.117 0.000 2.398 59 Q HA 0.121 5.035 4.340 0.956 0.000 0.204 59 Q C 0.486 176.554 176.000 0.112 0.000 0.932 59 Q CA 0.676 56.539 55.803 0.099 0.000 0.916 59 Q CB 0.618 29.407 28.738 0.085 0.000 1.024 59 Q HN 0.199 nan 8.270 nan 0.000 0.504 60 A N 2.088 125.002 122.820 0.156 0.000 3.037 60 A HA 0.171 5.065 4.320 0.956 0.000 0.272 60 A C 1.364 179.037 177.584 0.149 0.000 1.723 60 A CA 0.015 52.145 52.037 0.155 0.000 1.413 60 A CB -0.633 18.527 19.000 0.268 0.000 1.112 60 A HN 0.290 nan 8.150 nan 0.000 0.606 61 T N -2.023 112.594 114.554 0.106 0.000 3.007 61 T HA -0.090 4.833 4.350 0.956 0.000 0.270 61 T C 1.570 176.318 174.700 0.079 0.000 1.107 61 T CA 1.771 63.930 62.100 0.098 0.000 1.118 61 T CB -0.146 68.759 68.868 0.062 0.000 0.889 61 T HN 0.351 nan 8.240 nan 0.000 0.506 62 S N 0.965 116.700 115.700 0.058 0.000 2.527 62 S HA 0.103 5.147 4.470 0.956 0.000 0.222 62 S C 0.841 175.504 174.600 0.104 0.000 0.985 62 S CA -0.058 58.130 58.200 -0.021 0.000 0.921 62 S CB -0.322 62.787 63.200 -0.152 0.000 0.772 62 S HN 0.621 nan 8.310 nan 0.000 0.529 63 T N 3.523 118.189 114.554 0.185 0.000 2.923 63 T HA 0.003 4.926 4.350 0.956 0.000 0.304 63 T C 0.099 174.784 174.700 -0.025 0.000 1.044 63 T CA 0.678 62.862 62.100 0.140 0.000 1.141 63 T CB 0.264 69.162 68.868 0.050 0.000 1.023 63 T HN 0.337 nan 8.240 nan 0.000 0.533 64 E N 1.572 121.751 120.200 -0.036 0.000 2.175 64 E HA 0.429 5.353 4.350 0.956 0.000 0.278 64 E C -1.027 175.431 176.600 -0.236 0.000 0.969 64 E CA -0.548 55.835 56.400 -0.027 0.000 0.796 64 E CB 1.096 30.880 29.700 0.139 0.000 1.104 64 E HN 0.561 nan 8.360 nan 0.000 0.395 65 Y N 0.861 121.225 120.300 0.107 0.000 2.562 65 Y HA 0.221 5.347 4.550 0.959 0.000 0.343 65 Y C 0.279 176.217 175.900 0.063 0.000 1.025 65 Y CA -1.046 57.102 58.100 0.081 0.000 1.082 65 Y CB 1.258 39.758 38.460 0.067 0.000 1.264 65 Y HN 0.555 nan 8.280 nan 0.000 0.478 66 D N -0.482 120.054 120.400 0.227 0.000 2.564 66 D HA 0.164 5.378 4.640 0.956 0.000 0.273 66 D C 0.591 176.958 176.300 0.111 0.000 1.192 66 D CA -0.796 53.286 54.000 0.137 0.000 1.080 66 D CB 0.576 41.436 40.800 0.100 0.000 1.160 66 D HN 0.597 nan 8.370 nan 0.000 0.607 67 K N -0.942 119.502 120.400 0.074 0.000 2.360 67 K HA -0.112 4.782 4.320 0.956 0.000 0.201 67 K C 0.038 176.663 176.600 0.042 0.000 1.046 67 K CA 1.089 57.407 56.287 0.051 0.000 0.945 67 K CB -0.162 32.362 32.500 0.040 0.000 0.750 67 K HN 0.215 nan 8.250 nan 0.000 0.464 68 D N 0.408 120.839 120.400 0.052 0.000 2.350 68 D HA 0.059 5.272 4.640 0.956 0.000 0.213 68 D C 0.993 177.317 176.300 0.040 0.000 1.031 68 D CA 0.933 54.958 54.000 0.040 0.000 0.861 68 D CB 0.757 41.582 40.800 0.043 0.000 0.926 68 D HN 0.513 nan 8.370 nan 0.000 0.520 69 G N 1.178 110.013 108.800 0.060 0.000 2.143 69 G HA2 -0.249 4.284 3.960 0.956 0.000 0.249 69 G HA3 -0.249 4.284 3.960 0.956 0.000 0.249 69 G C 0.257 175.254 174.900 0.163 0.000 0.981 69 G CA -0.305 44.816 45.100 0.036 0.000 0.665 69 G HN 0.185 nan 8.290 nan 0.000 0.528 70 N N -0.134 118.676 118.700 0.184 0.000 2.493 70 N HA 0.508 5.822 4.740 0.956 0.000 0.275 70 N C 0.688 176.348 175.510 0.249 0.000 1.186 70 N CA -0.350 52.816 53.050 0.193 0.000 0.978 70 N CB 0.803 39.349 38.487 0.099 0.000 1.184 70 N HN 0.265 nan 8.380 nan 0.000 0.487 71 I N 1.806 122.460 120.570 0.140 0.000 2.416 71 I HA 0.030 4.774 4.170 0.956 0.000 0.288 71 I C 1.305 177.408 176.117 -0.025 0.000 1.051 71 I CA -0.064 61.218 61.300 -0.031 0.000 1.375 71 I CB 0.426 38.372 38.000 -0.090 0.000 1.407 71 I HN 0.548 nan 8.210 nan 0.000 0.516 72 I N 2.245 122.795 120.570 -0.032 0.000 4.327 72 I HA 0.535 5.279 4.170 0.956 0.000 0.331 72 I C 0.587 176.720 176.117 0.025 0.000 1.348 72 I CA -0.058 61.251 61.300 0.015 0.000 1.152 72 I CB 0.599 38.633 38.000 0.057 0.000 1.151 72 I HN 0.408 nan 8.210 nan 0.000 0.410 73 G N 0.210 109.022 108.800 0.021 0.000 2.739 73 G HA2 0.522 5.056 3.960 0.956 0.000 0.292 73 G HA3 0.522 5.056 3.960 0.956 0.000 0.292 73 G C -2.172 172.763 174.900 0.059 0.000 1.444 73 G CA -0.390 44.757 45.100 0.077 0.000 1.144 73 G HN 0.075 nan 8.290 nan 0.000 0.550 74 Y N 2.525 122.547 120.300 -0.463 0.000 2.532 74 Y HA 0.433 5.555 4.550 0.953 0.000 0.318 74 Y C 1.016 176.314 175.900 -1.004 0.000 1.138 74 Y CA 0.463 58.181 58.100 -0.638 0.000 1.306 74 Y CB 0.673 38.929 38.460 -0.340 0.000 1.106 74 Y HN 1.497 nan 8.280 nan 0.000 0.588 75 G N 1.814 109.423 108.800 -1.985 0.000 4.039 75 G HA2 -0.361 4.173 3.960 0.956 0.000 0.220 75 G HA3 -0.361 4.173 3.960 0.956 0.000 0.220 75 G C -0.481 173.970 174.900 -0.748 0.000 1.391 75 G CA 0.287 44.681 45.100 -1.178 0.000 0.920 75 G HN 0.629 nan 8.290 nan 0.000 0.599 76 L N 1.992 122.777 121.223 -0.730 0.000 2.312 76 L HA 0.815 5.728 4.340 0.956 0.000 0.281 76 L C 0.343 177.016 176.870 -0.330 0.000 1.070 76 L CA 0.843 55.374 54.840 -0.515 0.000 0.805 76 L CB 1.812 43.436 42.059 -0.725 0.000 1.174 76 L HN 0.690 nan 8.230 nan 0.000 0.434 77 T N 4.053 118.560 114.554 -0.078 0.000 2.894 77 T HA 0.416 5.340 4.350 0.956 0.000 0.309 77 T C 0.618 175.443 174.700 0.208 0.000 1.208 77 T CA -0.618 61.528 62.100 0.077 0.000 1.016 77 T CB 0.807 69.815 68.868 0.234 0.000 1.192 77 T HN 0.574 nan 8.240 nan 0.000 0.491 78 L N 1.334 122.664 121.223 0.179 0.000 2.558 78 L HA 0.391 5.305 4.340 0.956 0.000 0.225 78 L C 1.424 178.433 176.870 0.232 0.000 1.128 78 L CA 0.097 55.070 54.840 0.222 0.000 0.868 78 L CB -0.072 42.065 42.059 0.130 0.000 1.006 78 L HN 0.368 nan 8.230 nan 0.000 0.454 79 R N 1.821 122.414 120.500 0.156 0.000 2.229 79 R HA 0.133 5.047 4.340 0.956 0.000 0.328 79 R C 0.184 176.340 176.300 -0.240 0.000 1.009 79 R CA -0.389 55.717 56.100 0.010 0.000 0.864 79 R CB 0.790 31.122 30.300 0.054 0.000 1.085 79 R HN 0.038 nan 8.270 nan 0.000 0.453 80 E N 2.706 122.569 120.200 -0.561 0.000 2.608 80 E HA -0.087 4.837 4.350 0.956 0.000 0.259 80 E C -0.632 175.648 176.600 -0.533 0.000 0.951 80 E CA 0.726 56.452 56.400 -1.123 0.000 0.945 80 E CB 0.578 29.908 29.700 -0.617 0.000 0.916 80 E HN 0.706 nan 8.360 nan 0.000 0.477 81 T N 0.118 114.422 114.554 -0.416 0.000 2.742 81 T HA 0.276 5.200 4.350 0.956 0.000 0.282 81 T C 0.659 175.383 174.700 0.041 0.000 1.025 81 T CA -0.548 61.544 62.100 -0.014 0.000 1.020 81 T CB 1.355 70.371 68.868 0.246 0.000 1.317 81 T HN 0.203 nan 8.240 nan 0.000 0.538 82 S N -0.455 115.207 115.700 -0.064 0.000 2.561 82 S HA 0.163 5.207 4.470 0.956 0.000 0.225 82 S C -0.624 173.736 174.600 -0.399 0.000 0.977 82 S CA 0.169 58.206 58.200 -0.272 0.000 0.926 82 S CB -0.613 62.294 63.200 -0.487 0.000 0.769 82 S HN 0.597 nan 8.310 nan 0.000 0.533 83 Y N 1.145 121.603 120.300 0.263 0.000 2.587 83 Y HA 0.449 5.580 4.550 0.969 0.000 0.328 83 Y C -0.125 175.974 175.900 0.332 0.000 0.980 83 Y CA -1.055 57.212 58.100 0.279 0.000 1.272 83 Y CB 0.317 38.924 38.460 0.245 0.000 1.094 83 Y HN -0.213 nan 8.280 nan 0.000 0.503 84 V N 4.388 124.497 119.914 0.325 0.000 2.555 84 V HA 0.100 4.794 4.120 0.956 0.000 0.286 84 V C -0.502 175.707 176.094 0.192 0.000 1.044 84 V CA -0.317 62.083 62.300 0.167 0.000 1.026 84 V CB 0.718 32.574 31.823 0.054 0.000 0.981 84 V HN 0.600 nan 8.190 nan 0.000 0.480 85 F N 4.133 124.046 119.950 -0.061 0.000 2.676 85 F HA 0.452 5.553 4.527 0.956 0.000 0.371 85 F C 0.226 175.987 175.800 -0.065 0.000 1.141 85 F CA -0.446 57.553 58.000 -0.003 0.000 1.133 85 F CB 0.955 40.005 39.000 0.084 0.000 1.376 85 F HN 0.555 nan 8.300 nan 0.000 0.491 86 E N 7.351 127.395 120.200 -0.259 0.000 2.174 86 E HA 0.539 5.463 4.350 0.956 0.000 0.282 86 E C -0.683 175.764 176.600 -0.254 0.000 0.992 86 E CA -0.602 55.679 56.400 -0.197 0.000 0.803 86 E CB 1.910 31.518 29.700 -0.153 0.000 1.090 86 E HN 0.614 nan 8.360 nan 0.000 0.396 87 I N -0.696 119.794 120.570 -0.133 0.000 2.656 87 I HA 0.410 5.154 4.170 0.956 0.000 0.292 87 I C -0.430 175.661 176.117 -0.043 0.000 1.144 87 I CA -1.035 60.205 61.300 -0.099 0.000 1.038 87 I CB 2.062 40.040 38.000 -0.037 0.000 1.244 87 I HN 0.321 nan 8.210 nan 0.000 0.420 88 D N 3.524 123.898 120.400 -0.042 0.000 2.751 88 D HA -0.238 4.976 4.640 0.956 0.000 0.233 88 D C 0.228 176.512 176.300 -0.027 0.000 1.149 88 D CA 1.915 55.900 54.000 -0.026 0.000 0.682 88 D CB -0.677 40.116 40.800 -0.012 0.000 1.068 88 D HN 0.952 nan 8.370 nan 0.000 0.429 89 D N -1.862 118.515 120.400 -0.038 0.000 3.090 89 D HA -0.229 4.985 4.640 0.956 0.000 0.215 89 D C 0.010 176.292 176.300 -0.029 0.000 1.140 89 D CA 1.057 55.037 54.000 -0.034 0.000 0.937 89 D CB -0.771 40.014 40.800 -0.025 0.000 1.108 89 D HN 0.579 nan 8.370 nan 0.000 0.420 90 R N 0.422 120.905 120.500 -0.029 0.000 2.514 90 R HA 0.460 5.374 4.340 0.956 0.000 0.301 90 R C 0.433 176.707 176.300 -0.044 0.000 0.962 90 R CA -0.729 55.358 56.100 -0.022 0.000 0.882 90 R CB 2.152 32.450 30.300 -0.003 0.000 1.143 90 R HN -0.069 nan 8.270 nan 0.000 0.452 91 R N 4.645 125.109 120.500 -0.061 0.000 2.235 91 R HA 0.256 5.170 4.340 0.956 0.000 0.338 91 R C -0.555 175.603 176.300 -0.237 0.000 1.087 91 R CA -0.068 55.941 56.100 -0.150 0.000 0.948 91 R CB 0.057 30.276 30.300 -0.134 0.000 1.099 91 R HN 0.507 nan 8.270 nan 0.000 0.483 92 L N 3.628 124.723 121.223 -0.212 0.000 2.421 92 L HA 0.620 5.533 4.340 0.956 0.000 0.267 92 L C -0.725 175.905 176.870 -0.400 0.000 1.036 92 L CA -1.232 53.510 54.840 -0.163 0.000 0.829 92 L CB 0.820 42.937 42.059 0.095 0.000 1.437 92 L HN 0.439 nan 8.230 nan 0.000 0.488 93 Y N -1.024 119.392 120.300 0.193 0.000 2.615 93 Y HA 0.744 5.867 4.550 0.954 0.000 0.341 93 Y C -0.214 175.785 175.900 0.166 0.000 1.089 93 Y CA -0.947 57.287 58.100 0.224 0.000 1.049 93 Y CB 2.014 40.597 38.460 0.206 0.000 1.296 93 Y HN 0.539 nan 8.280 nan 0.000 0.470 94 A N -0.134 122.931 122.820 0.408 0.000 2.413 94 A HA 0.544 5.438 4.320 0.956 0.000 0.307 94 A C -0.825 176.994 177.584 0.392 0.000 1.087 94 A CA -0.750 51.437 52.037 0.249 0.000 0.750 94 A CB 0.669 19.727 19.000 0.096 0.000 1.296 94 A HN 0.863 nan 8.150 nan 0.000 0.423 95 W N 0.574 121.923 121.300 0.082 0.000 2.467 95 W HA 0.150 5.383 4.660 0.954 0.000 0.275 95 W C 0.952 177.401 176.519 -0.116 0.000 1.239 95 W CA 0.375 57.739 57.345 0.031 0.000 1.266 95 W CB -1.102 28.359 29.460 0.002 0.000 1.112 95 W HN 0.995 nan 8.180 nan 0.000 0.576 96 C N -4.360 114.818 119.300 -0.203 0.000 3.314 96 C HA 0.804 5.837 4.460 0.956 0.000 0.344 96 C C 1.635 175.940 174.990 -1.141 0.000 1.461 96 C CA -0.688 57.857 59.018 -0.788 0.000 1.249 96 C CB 1.115 28.581 27.740 -0.457 0.000 1.632 96 C HN 0.108 nan 8.230 nan 0.000 0.452 97 A N 0.047 122.084 122.820 -1.305 0.000 1.902 97 A HA -0.015 4.879 4.320 0.956 0.000 0.217 97 A C 1.906 179.081 177.584 -0.683 0.000 1.181 97 A CA 2.122 53.423 52.037 -1.227 0.000 0.623 97 A CB -0.776 17.252 19.000 -1.620 0.000 0.818 97 A HN 1.327 nan 8.150 nan 0.000 0.443 98 L N 0.161 121.072 121.223 -0.520 0.000 2.083 98 L HA -0.176 4.738 4.340 0.956 0.000 0.209 98 L C 1.644 178.282 176.870 -0.386 0.000 1.083 98 L CA 2.385 57.032 54.840 -0.322 0.000 0.752 98 L CB -0.693 41.253 42.059 -0.189 0.000 0.899 98 L HN 0.335 nan 8.230 nan 0.000 0.433 99 D N -0.728 119.362 120.400 -0.516 0.000 2.133 99 D HA -0.221 4.993 4.640 0.956 0.000 0.195 99 D C 2.192 177.908 176.300 -0.973 0.000 0.997 99 D CA 2.083 55.514 54.000 -0.949 0.000 0.840 99 D CB -0.456 39.855 40.800 -0.816 0.000 0.947 99 D HN 0.570 nan 8.370 nan 0.000 0.452 100 T N -1.438 112.881 114.554 -0.392 0.000 2.977 100 T HA -0.074 4.850 4.350 0.956 0.000 0.271 100 T C 2.073 176.873 174.700 0.167 0.000 1.105 100 T CA 0.632 62.772 62.100 0.066 0.000 1.116 100 T CB -0.340 68.738 68.868 0.351 0.000 0.878 100 T HN 0.166 nan 8.240 nan 0.000 0.509 101 L N -0.952 120.285 121.223 0.024 0.000 2.416 101 L HA 0.389 5.303 4.340 0.956 0.000 0.216 101 L C 2.361 179.284 176.870 0.088 0.000 1.098 101 L CA 0.334 55.279 54.840 0.175 0.000 0.840 101 L CB -0.202 41.979 42.059 0.203 0.000 0.981 101 L HN 0.228 nan 8.230 nan 0.000 0.462 102 I N -1.281 119.214 120.570 -0.125 0.000 2.628 102 I HA -0.100 4.644 4.170 0.956 0.000 0.255 102 I C 2.128 178.319 176.117 0.123 0.000 1.119 102 I CA 0.523 61.773 61.300 -0.085 0.000 1.448 102 I CB 0.019 37.885 38.000 -0.223 0.000 1.133 102 I HN 0.023 nan 8.210 nan 0.000 0.438 103 F N 1.340 121.329 119.950 0.065 0.000 2.126 103 F HA -0.081 5.021 4.527 0.958 0.000 0.299 103 F C -0.312 175.598 175.800 0.183 0.000 1.096 103 F CA 0.854 58.890 58.000 0.060 0.000 1.255 103 F CB -2.721 36.186 39.000 -0.156 0.000 0.997 103 F HN 0.071 nan 8.300 nan 0.000 0.479 104 P HA -0.172 nan 4.420 nan 0.000 0.215 104 P C 1.660 179.094 177.300 0.224 0.000 1.153 104 P CA 2.382 65.682 63.100 0.333 0.000 0.853 104 P CB -0.181 31.684 31.700 0.276 0.000 0.788 105 A N -0.739 122.206 122.820 0.208 0.000 1.933 105 A HA -0.151 4.742 4.320 0.956 0.000 0.218 105 A C 2.184 179.842 177.584 0.123 0.000 1.175 105 A CA 1.410 53.535 52.037 0.147 0.000 0.628 105 A CB -1.597 17.474 19.000 0.118 0.000 0.814 105 A HN 0.124 nan 8.150 nan 0.000 0.444 106 L N -0.306 121.008 121.223 0.151 0.000 2.156 106 L HA -0.053 4.860 4.340 0.956 0.000 0.208 106 L C 2.328 179.242 176.870 0.074 0.000 1.095 106 L CA 1.375 56.282 54.840 0.112 0.000 0.770 106 L CB -0.453 41.694 42.059 0.146 0.000 0.914 106 L HN 0.669 nan 8.230 nan 0.000 0.439 107 I N -3.331 117.297 120.570 0.097 0.000 3.883 107 I HA 0.336 5.080 4.170 0.956 0.000 0.326 107 I C 1.142 177.296 176.117 0.062 0.000 1.283 107 I CA 0.463 61.800 61.300 0.061 0.000 1.161 107 I CB -0.191 37.849 38.000 0.067 0.000 1.012 107 I HN 0.221 nan 8.210 nan 0.000 0.421 108 G N 2.639 111.485 108.800 0.077 0.000 2.295 108 G HA2 -0.222 4.312 3.960 0.956 0.000 0.287 108 G HA3 -0.222 4.312 3.960 0.956 0.000 0.287 108 G C -0.161 174.771 174.900 0.054 0.000 1.055 108 G CA 0.011 45.147 45.100 0.060 0.000 0.922 108 G HN 0.501 nan 8.290 nan 0.000 0.503 109 R N -1.078 119.465 120.500 0.073 0.000 2.774 109 R HA 0.612 5.526 4.340 0.956 0.000 0.272 109 R C -0.357 175.967 176.300 0.039 0.000 1.000 109 R CA -0.640 55.488 56.100 0.047 0.000 0.906 109 R CB 0.747 31.073 30.300 0.043 0.000 1.227 109 R HN 0.125 nan 8.270 nan 0.000 0.468 110 T N 1.055 115.606 114.554 -0.005 0.000 2.856 110 T HA 0.584 5.508 4.350 0.956 0.000 0.292 110 T C -0.252 174.375 174.700 -0.123 0.000 0.980 110 T CA -0.314 61.763 62.100 -0.040 0.000 1.091 110 T CB 1.263 70.104 68.868 -0.044 0.000 0.936 110 T HN 0.593 nan 8.240 nan 0.000 0.503 111 A N 3.521 126.220 122.820 -0.202 0.000 2.365 111 A HA 0.693 5.587 4.320 0.956 0.000 0.318 111 A C -0.198 177.189 177.584 -0.329 0.000 1.091 111 A CA -0.931 50.846 52.037 -0.433 0.000 0.763 111 A CB 1.022 19.421 19.000 -1.002 0.000 1.248 111 A HN 0.796 nan 8.150 nan 0.000 0.442 112 R N 1.332 121.644 120.500 -0.313 0.000 2.207 112 R HA 0.510 5.424 4.340 0.956 0.000 0.334 112 R C -1.175 174.997 176.300 -0.212 0.000 1.013 112 R CA -0.367 55.603 56.100 -0.216 0.000 0.858 112 R CB 1.456 31.660 30.300 -0.160 0.000 1.094 112 R HN 0.452 nan 8.270 nan 0.000 0.457 113 V N 2.197 122.018 119.914 -0.155 0.000 2.513 113 V HA 0.405 5.099 4.120 0.956 0.000 0.299 113 V C -0.136 175.905 176.094 -0.087 0.000 1.035 113 V CA -0.532 61.728 62.300 -0.066 0.000 0.889 113 V CB 1.979 33.808 31.823 0.010 0.000 0.988 113 V HN 0.752 nan 8.190 nan 0.000 0.440 114 S N 2.456 118.138 115.700 -0.030 0.000 2.536 114 S HA 0.849 5.893 4.470 0.956 0.000 0.287 114 S C -0.420 174.150 174.600 -0.050 0.000 1.101 114 S CA -0.512 57.632 58.200 -0.093 0.000 0.950 114 S CB 2.049 65.193 63.200 -0.094 0.000 1.056 114 S HN 0.861 nan 8.310 nan 0.000 0.481 115 S N 0.657 116.254 115.700 -0.171 0.000 2.815 115 S HA 0.645 5.689 4.470 0.956 0.000 0.296 115 S C -2.145 172.197 174.600 -0.430 0.000 1.224 115 S CA -0.613 57.493 58.200 -0.157 0.000 0.938 115 S CB 0.626 63.916 63.200 0.148 0.000 1.285 115 S HN 0.782 nan 8.310 nan 0.000 0.549 116 H N -0.270 118.757 119.070 -0.072 0.000 2.768 116 H HA 0.475 5.604 4.556 0.956 0.000 0.371 116 H C -0.458 174.796 175.328 -0.123 0.000 1.151 116 H CA -0.408 55.587 56.048 -0.089 0.000 1.165 116 H CB 1.403 31.106 29.762 -0.097 0.000 1.722 116 H HN 0.704 nan 8.280 nan 0.000 0.543 117 C N 2.407 121.704 119.300 -0.005 0.000 2.633 117 C HA 0.331 5.365 4.460 0.956 0.000 0.415 117 C C 1.848 176.696 174.990 -0.237 0.000 1.393 117 C CA 0.304 59.249 59.018 -0.121 0.000 1.700 117 C CB -1.612 26.119 27.740 -0.015 0.000 2.541 117 C HN 0.941 nan 8.230 nan 0.000 0.603 118 A N 4.349 126.790 122.820 -0.632 0.000 2.121 118 A HA 0.209 5.103 4.320 0.956 0.000 0.218 118 A C 2.109 179.526 177.584 -0.279 0.000 1.154 118 A CA 1.780 53.414 52.037 -0.671 0.000 0.679 118 A CB -0.329 17.840 19.000 -1.385 0.000 0.795 118 A HN 1.410 nan 8.150 nan 0.000 0.458 119 A N -1.169 121.613 122.820 -0.063 0.000 2.035 119 A HA 0.191 5.085 4.320 0.956 0.000 0.208 119 A C 2.078 179.749 177.584 0.145 0.000 1.206 119 A CA 1.714 53.877 52.037 0.209 0.000 0.773 119 A CB -0.250 18.971 19.000 0.369 0.000 0.878 119 A HN 0.678 nan 8.150 nan 0.000 0.469 120 T N -6.156 108.449 114.554 0.085 0.000 2.959 120 T HA 0.426 5.350 4.350 0.956 0.000 0.254 120 T C 1.445 176.168 174.700 0.039 0.000 1.003 120 T CA 1.147 63.289 62.100 0.069 0.000 0.950 120 T CB 0.479 69.391 68.868 0.072 0.000 1.090 120 T HN 1.638 nan 8.240 nan 0.000 0.503 121 G N 1.801 110.614 108.800 0.021 0.000 2.179 121 G HA2 -0.090 4.444 3.960 0.956 0.000 0.260 121 G HA3 -0.090 4.444 3.960 0.956 0.000 0.260 121 G C 0.426 175.376 174.900 0.083 0.000 0.977 121 G CA -0.013 45.097 45.100 0.016 0.000 0.641 121 G HN 1.313 nan 8.290 nan 0.000 0.533 122 A N 1.676 124.537 122.820 0.067 0.000 2.511 122 A HA 0.561 5.454 4.320 0.956 0.000 0.242 122 A C -1.037 176.588 177.584 0.068 0.000 1.069 122 A CA -0.139 51.937 52.037 0.065 0.000 0.763 122 A CB 0.138 19.158 19.000 0.034 0.000 1.001 122 A HN 0.312 nan 8.150 nan 0.000 0.498 123 P HA 0.243 nan 4.420 nan 0.000 0.268 123 P C -0.311 176.903 177.300 -0.144 0.000 1.204 123 P CA 0.257 63.285 63.100 -0.119 0.000 0.768 123 P CB 0.691 32.337 31.700 -0.091 0.000 0.842 124 V N -0.062 119.717 119.914 -0.226 0.000 3.001 124 V HA 0.931 5.625 4.120 0.956 0.000 0.314 124 V C -0.456 175.479 176.094 -0.264 0.000 1.099 124 V CA -0.977 61.192 62.300 -0.218 0.000 0.989 124 V CB 1.923 33.610 31.823 -0.227 0.000 1.040 124 V HN 0.778 nan 8.190 nan 0.000 0.434 125 S N 3.329 118.872 115.700 -0.261 0.000 2.547 125 S HA 0.892 5.936 4.470 0.956 0.000 0.270 125 S C -1.095 173.354 174.600 -0.252 0.000 1.150 125 S CA -0.527 57.525 58.200 -0.245 0.000 0.850 125 S CB 1.589 64.685 63.200 -0.174 0.000 1.118 125 S HN 2.207 nan 8.310 nan 0.000 0.461 126 L N -1.405 119.675 121.223 -0.238 0.000 2.568 126 L HA 0.903 5.817 4.340 0.956 0.000 0.257 126 L C -1.254 175.518 176.870 -0.164 0.000 1.024 126 L CA -0.944 53.773 54.840 -0.205 0.000 0.854 126 L CB 1.656 43.565 42.059 -0.249 0.000 1.460 126 L HN 0.601 nan 8.230 nan 0.000 0.409 127 T N 1.123 115.589 114.554 -0.146 0.000 2.792 127 T HA 0.655 5.579 4.350 0.956 0.000 0.280 127 T C -0.639 173.985 174.700 -0.127 0.000 0.990 127 T CA -0.408 61.613 62.100 -0.131 0.000 0.960 127 T CB 1.763 70.564 68.868 -0.111 0.000 0.939 127 T HN 0.440 nan 8.240 nan 0.000 0.439 128 V N 3.753 123.605 119.914 -0.103 0.000 2.407 128 V HA 0.561 5.254 4.120 0.956 0.000 0.291 128 V C 0.379 176.467 176.094 -0.008 0.000 1.018 128 V CA -0.863 61.404 62.300 -0.056 0.000 0.842 128 V CB 1.406 33.256 31.823 0.045 0.000 0.996 128 V HN 1.020 nan 8.190 nan 0.000 0.426 129 S N 5.201 120.899 115.700 -0.004 0.000 2.730 129 S HA 0.565 5.609 4.470 0.956 0.000 0.284 129 S C -1.874 172.802 174.600 0.127 0.000 1.153 129 S CA -1.523 56.700 58.200 0.038 0.000 0.995 129 S CB 1.753 64.959 63.200 0.009 0.000 1.058 129 S HN 0.428 nan 8.310 nan 0.000 0.552 130 P HA -0.034 nan 4.420 nan 0.000 0.223 130 P C 0.971 178.388 177.300 0.195 0.000 1.144 130 P CA 1.309 64.499 63.100 0.150 0.000 0.783 130 P CB -0.051 31.709 31.700 0.099 0.000 0.771 131 S N -4.218 111.593 115.700 0.184 0.000 2.589 131 S HA 0.276 5.320 4.470 0.956 0.000 0.235 131 S C 0.439 175.192 174.600 0.255 0.000 1.051 131 S CA -0.153 58.174 58.200 0.213 0.000 0.978 131 S CB 0.412 63.682 63.200 0.117 0.000 0.929 131 S HN -0.037 nan 8.310 nan 0.000 0.523 132 E N 0.154 120.396 120.200 0.071 0.000 2.422 132 E HA 0.512 5.436 4.350 0.956 0.000 0.280 132 E C -1.886 174.452 176.600 -0.438 0.000 1.091 132 E CA -0.669 55.575 56.400 -0.261 0.000 0.849 132 E CB 0.885 30.526 29.700 -0.098 0.000 1.353 132 E HN 0.266 nan 8.360 nan 0.000 0.449 133 I N 3.174 123.378 120.570 -0.609 0.000 2.416 133 I HA 0.127 4.871 4.170 0.956 0.000 0.288 133 I C 1.209 177.210 176.117 -0.192 0.000 1.051 133 I CA -0.219 60.844 61.300 -0.394 0.000 1.375 133 I CB 1.043 38.778 38.000 -0.442 0.000 1.407 133 I HN 0.404 nan 8.210 nan 0.000 0.516 134 Q N 5.059 124.773 119.800 -0.143 0.000 2.376 134 Q HA 0.339 5.253 4.340 0.956 0.000 0.206 134 Q C 0.155 176.109 176.000 -0.076 0.000 0.921 134 Q CA 0.244 55.992 55.803 -0.091 0.000 0.911 134 Q CB 0.940 29.631 28.738 -0.079 0.000 1.032 134 Q HN 0.792 nan 8.270 nan 0.000 0.510 135 A N -0.087 122.676 122.820 -0.095 0.000 2.582 135 A HA 0.574 5.468 4.320 0.956 0.000 0.297 135 A C -1.428 176.089 177.584 -0.111 0.000 1.059 135 A CA -0.535 51.453 52.037 -0.082 0.000 0.705 135 A CB 1.500 20.453 19.000 -0.078 0.000 1.279 135 A HN -0.076 nan 8.150 nan 0.000 0.404 136 V N 1.190 121.048 119.914 -0.093 0.000 2.612 136 V HA 0.642 5.336 4.120 0.956 0.000 0.301 136 V C -0.510 175.528 176.094 -0.093 0.000 1.059 136 V CA -0.314 61.915 62.300 -0.119 0.000 0.886 136 V CB 1.626 33.382 31.823 -0.111 0.000 1.007 136 V HN 0.950 nan 8.190 nan 0.000 0.426 137 E N 6.174 126.302 120.200 -0.120 0.000 2.255 137 E HA 0.556 5.479 4.350 0.956 0.000 0.256 137 E C -2.852 173.685 176.600 -0.105 0.000 0.887 137 E CA -1.845 54.499 56.400 -0.094 0.000 0.782 137 E CB 2.967 32.612 29.700 -0.090 0.000 1.214 137 E HN 0.467 nan 8.360 nan 0.000 0.417 138 P HA 0.162 nan 4.420 nan 0.000 0.276 138 P C 0.133 177.417 177.300 -0.028 0.000 1.252 138 P CA -0.171 62.907 63.100 -0.037 0.000 0.802 138 P CB 1.085 32.776 31.700 -0.015 0.000 1.035 139 A N 1.802 124.618 122.820 -0.008 0.000 1.978 139 A HA -0.085 4.808 4.320 0.956 0.000 0.220 139 A C 2.007 179.614 177.584 0.038 0.000 1.170 139 A CA 2.097 54.144 52.037 0.016 0.000 0.636 139 A CB -1.811 17.201 19.000 0.020 0.000 0.810 139 A HN 0.659 nan 8.150 nan 0.000 0.448 140 G N -1.456 107.364 108.800 0.032 0.000 3.181 140 G HA2 0.295 4.829 3.960 0.956 0.000 0.219 140 G HA3 0.295 4.829 3.960 0.956 0.000 0.219 140 G C 0.544 175.479 174.900 0.057 0.000 1.182 140 G CA -0.091 45.037 45.100 0.047 0.000 0.791 140 G HN 0.490 nan 8.290 nan 0.000 0.537 141 M N 1.382 121.007 119.600 0.042 0.000 2.235 141 M HA 0.314 5.368 4.480 0.956 0.000 0.336 141 M C 0.261 176.631 176.300 0.116 0.000 1.146 141 M CA 0.337 55.673 55.300 0.060 0.000 1.018 141 M CB 0.502 33.092 32.600 -0.017 0.000 1.694 141 M HN 0.188 nan 8.290 nan 0.000 0.451 142 A N 4.528 127.463 122.820 0.192 0.000 2.435 142 A HA 0.888 5.782 4.320 0.956 0.000 0.296 142 A C -1.448 176.318 177.584 0.304 0.000 1.147 142 A CA -0.725 51.430 52.037 0.197 0.000 0.775 142 A CB 1.781 20.854 19.000 0.122 0.000 1.340 142 A HN 0.641 nan 8.150 nan 0.000 0.427 143 V N 0.813 120.842 119.914 0.191 0.000 2.841 143 V HA 0.580 5.274 4.120 0.956 0.000 0.310 143 V C 0.059 176.190 176.094 0.062 0.000 1.090 143 V CA -0.388 61.982 62.300 0.116 0.000 0.930 143 V CB 2.138 33.945 31.823 -0.027 0.000 1.014 143 V HN 1.171 nan 8.190 nan 0.000 0.425 144 S N 4.888 120.646 115.700 0.097 0.000 2.554 144 S HA 0.872 5.916 4.470 0.956 0.000 0.278 144 S C -0.807 173.737 174.600 -0.094 0.000 1.242 144 S CA -0.644 57.578 58.200 0.036 0.000 1.051 144 S CB 1.214 64.522 63.200 0.181 0.000 0.986 144 S HN 0.531 nan 8.310 nan 0.000 0.502 145 L N 2.060 123.229 121.223 -0.091 0.000 2.354 145 L HA 0.828 5.742 4.340 0.956 0.000 0.264 145 L C -0.516 176.383 176.870 0.048 0.000 1.008 145 L CA -1.174 53.589 54.840 -0.128 0.000 0.819 145 L CB 2.173 44.046 42.059 -0.310 0.000 1.339 145 L HN 0.759 nan 8.230 nan 0.000 0.420 146 V N -0.422 119.581 119.914 0.148 0.000 3.102 146 V HA 0.565 5.259 4.120 0.956 0.000 0.312 146 V C -0.785 175.591 176.094 0.469 0.000 1.135 146 V CA -0.945 61.520 62.300 0.275 0.000 1.022 146 V CB 2.264 34.156 31.823 0.115 0.000 1.056 146 V HN 0.574 nan 8.190 nan 0.000 0.436 147 L N 3.145 124.533 121.223 0.274 0.000 2.255 147 L HA 0.492 5.406 4.340 0.956 0.000 0.289 147 L C -2.024 174.934 176.870 0.146 0.000 1.046 147 L CA -1.456 53.463 54.840 0.131 0.000 0.816 147 L CB 1.415 43.438 42.059 -0.060 0.000 1.197 147 L HN 0.578 nan 8.230 nan 0.000 0.427 153 D N 0.889 121.300 120.400 0.018 0.000 2.392 153 D HA 0.373 5.586 4.640 0.956 0.000 0.228 153 D C 0.815 177.121 176.300 0.010 0.000 1.074 153 D CA 0.298 54.299 54.000 0.003 0.000 0.838 153 D CB 1.938 42.726 40.800 -0.020 0.000 1.067 153 D HN 0.313 nan 8.370 nan 0.000 0.511 154 V N 5.383 125.308 119.914 0.019 0.000 2.490 154 V HA -0.179 4.515 4.120 0.956 0.000 0.250 154 V C 2.355 178.490 176.094 0.067 0.000 1.061 154 V CA 1.838 64.171 62.300 0.055 0.000 1.064 154 V CB -0.328 31.529 31.823 0.056 0.000 0.670 154 V HN 0.583 nan 8.190 nan 0.000 0.461 155 R N -0.938 119.532 120.500 -0.050 0.000 2.115 155 R HA -0.143 4.771 4.340 0.956 0.000 0.226 155 R C 2.316 178.535 176.300 -0.136 0.000 1.100 155 R CA 1.649 57.652 56.100 -0.162 0.000 0.980 155 R CB -0.118 29.860 30.300 -0.536 0.000 0.875 155 R HN 0.514 nan 8.270 nan 0.000 0.445 156 Q N -0.427 119.315 119.800 -0.097 0.000 2.331 156 Q HA -0.008 4.906 4.340 0.956 0.000 0.203 156 Q C 1.616 177.614 176.000 -0.002 0.000 0.944 156 Q CA 1.576 57.333 55.803 -0.077 0.000 0.892 156 Q CB 0.440 29.149 28.738 -0.050 0.000 0.983 156 Q HN 0.391 nan 8.270 nan 0.000 0.482 157 S N -1.982 113.764 115.700 0.076 0.000 2.497 157 S HA 0.145 5.188 4.470 0.956 0.000 0.218 157 S C 1.345 176.132 174.600 0.310 0.000 1.023 157 S CA -0.220 58.094 58.200 0.190 0.000 0.913 157 S CB -0.077 63.212 63.200 0.148 0.000 0.800 157 S HN 0.335 nan 8.310 nan 0.000 0.505 158 F N 1.196 121.185 119.950 0.065 0.000 2.495 158 F HA 0.288 5.397 4.527 0.970 0.000 0.271 158 F C 2.150 177.931 175.800 -0.032 0.000 0.889 158 F CA 0.171 58.208 58.000 0.063 0.000 1.129 158 F CB -0.429 38.585 39.000 0.023 0.000 1.169 158 F HN 0.204 nan 8.300 nan 0.000 0.781 159 C N 0.709 120.031 119.300 0.037 0.000 2.401 159 C HA -0.241 4.793 4.460 0.956 0.000 0.276 159 C C 2.886 177.688 174.990 -0.313 0.000 1.233 159 C CA 1.292 60.229 59.018 -0.136 0.000 1.753 159 C CB -1.901 25.860 27.740 0.036 0.000 2.029 159 C HN 0.712 nan 8.230 nan 0.000 0.478 160 C N -0.310 118.785 119.300 -0.341 0.000 2.449 160 C HA -0.059 4.975 4.460 0.956 0.000 0.283 160 C C 1.987 176.645 174.990 -0.554 0.000 1.453 160 C CA 0.716 59.483 59.018 -0.418 0.000 1.779 160 C CB -1.774 25.694 27.740 -0.454 0.000 1.779 160 C HN 0.687 nan 8.230 nan 0.000 0.546 161 H N -1.741 117.159 119.070 -0.283 0.000 2.893 161 H HA 0.279 5.407 4.556 0.953 0.000 0.270 161 H C 0.055 175.076 175.328 -0.512 0.000 1.095 161 H CA 0.239 56.151 56.048 -0.227 0.000 1.186 161 H CB 0.282 30.021 29.762 -0.037 0.000 1.562 161 H HN 0.199 nan 8.280 nan 0.000 0.536 162 V N 4.118 123.598 119.914 -0.723 0.000 2.277 162 V HA 0.187 4.881 4.120 0.956 0.000 0.269 162 V C -0.044 175.611 176.094 -0.732 0.000 1.036 162 V CA -0.493 61.402 62.300 -0.675 0.000 0.821 162 V CB 0.645 31.988 31.823 -0.800 0.000 1.052 162 V HN 0.348 nan 8.190 nan 0.000 0.462 163 H N 3.135 122.011 119.070 -0.323 0.000 2.797 163 H HA 0.558 5.691 4.556 0.961 0.000 0.362 163 H C -0.943 174.065 175.328 -0.532 0.000 1.183 163 H CA -0.715 55.093 56.048 -0.401 0.000 1.197 163 H CB 1.943 31.307 29.762 -0.663 0.000 1.835 163 H HN 0.352 nan 8.280 nan 0.000 0.567 164 F N 0.491 120.358 119.950 -0.138 0.000 2.379 164 F HA 0.347 5.449 4.527 0.958 0.000 0.332 164 F C -0.116 175.346 175.800 -0.564 0.000 1.096 164 F CA -0.185 57.704 58.000 -0.185 0.000 1.105 164 F CB 0.597 39.566 39.000 -0.052 0.000 1.189 164 F HN 0.255 nan 8.300 nan 0.000 0.515 165 F N -0.367 119.656 119.950 0.123 0.000 2.613 165 F HA 0.523 5.621 4.527 0.951 0.000 0.314 165 F C 0.782 176.593 175.800 0.019 0.000 1.075 165 F CA -0.989 57.006 58.000 -0.007 0.000 0.945 165 F CB 1.667 40.611 39.000 -0.094 0.000 1.310 165 F HN 0.464 nan 8.300 nan 0.000 0.467 166 A N 0.677 123.607 122.820 0.183 0.000 2.066 166 A HA 0.238 5.131 4.320 0.956 0.000 0.218 166 A C 0.593 178.232 177.584 0.093 0.000 1.157 166 A CA 1.424 53.519 52.037 0.097 0.000 0.670 166 A CB -0.457 18.584 19.000 0.068 0.000 0.804 166 A HN 0.767 nan 8.150 nan 0.000 0.453 167 S N -3.770 112.000 115.700 0.117 0.000 2.587 167 S HA 0.386 5.430 4.470 0.956 0.000 0.269 167 S C 0.447 175.079 174.600 0.054 0.000 1.154 167 S CA -0.035 58.211 58.200 0.076 0.000 0.824 167 S CB 0.880 64.112 63.200 0.054 0.000 1.118 167 S HN 0.228 nan 8.310 nan 0.000 0.462 168 V N 1.439 121.372 119.914 0.031 0.000 2.295 168 V HA -0.022 4.672 4.120 0.956 0.000 0.246 168 V C -0.921 175.158 176.094 -0.024 0.000 1.049 168 V CA 2.054 64.351 62.300 -0.005 0.000 1.024 168 V CB -1.780 30.048 31.823 0.009 0.000 0.648 168 V HN 0.739 nan 8.190 nan 0.000 0.447 169 P HA -0.102 nan 4.420 nan 0.000 0.216 169 P C 1.877 179.183 177.300 0.010 0.000 1.153 169 P CA 1.622 64.726 63.100 0.007 0.000 0.848 169 P CB -0.209 31.502 31.700 0.019 0.000 0.787 170 T N -0.430 114.139 114.554 0.024 0.000 2.684 170 T HA -0.183 4.740 4.350 0.956 0.000 0.267 170 T C 1.867 176.569 174.700 0.002 0.000 1.036 170 T CA 1.849 63.981 62.100 0.054 0.000 1.148 170 T CB -0.947 67.979 68.868 0.097 0.000 0.863 170 T HN 0.052 nan 8.240 nan 0.000 0.436 171 A N 1.264 123.979 122.820 -0.175 0.000 1.930 171 A HA -0.100 4.793 4.320 0.956 0.000 0.217 171 A C 2.160 179.596 177.584 -0.247 0.000 1.175 171 A CA 1.557 53.210 52.037 -0.640 0.000 0.627 171 A CB -0.466 17.994 19.000 -0.900 0.000 0.815 171 A HN 0.579 nan 8.150 nan 0.000 0.443 172 E N -0.279 119.860 120.200 -0.100 0.000 2.106 172 E HA -0.177 4.747 4.350 0.956 0.000 0.192 172 E C 1.430 178.054 176.600 0.040 0.000 0.984 172 E CA 1.105 57.496 56.400 -0.015 0.000 0.806 172 E CB -0.166 29.527 29.700 -0.011 0.000 0.750 172 E HN 0.525 nan 8.360 nan 0.000 0.458 173 D N -0.009 120.426 120.400 0.059 0.000 2.097 173 D HA -0.166 5.047 4.640 0.956 0.000 0.195 173 D C 1.350 177.738 176.300 0.147 0.000 0.989 173 D CA 0.767 54.819 54.000 0.087 0.000 0.827 173 D CB -0.320 40.534 40.800 0.091 0.000 0.966 173 D HN 0.272 nan 8.370 nan 0.000 0.456 174 W N 1.670 122.960 121.300 -0.016 0.000 2.338 174 W HA -0.191 5.042 4.660 0.955 0.000 0.304 174 W C 2.193 178.777 176.519 0.107 0.000 1.212 174 W CA 2.313 59.696 57.345 0.062 0.000 1.264 174 W CB -0.237 29.251 29.460 0.047 0.000 1.142 174 W HN -0.044 nan 8.180 nan 0.000 0.512 175 A N 0.167 123.105 122.820 0.198 0.000 2.015 175 A HA -0.192 4.702 4.320 0.956 0.000 0.219 175 A C 2.046 179.595 177.584 -0.059 0.000 1.163 175 A CA 2.099 54.126 52.037 -0.018 0.000 0.646 175 A CB -1.471 17.597 19.000 0.113 0.000 0.806 175 A HN 0.428 nan 8.150 nan 0.000 0.448 176 S N -0.500 115.189 115.700 -0.019 0.000 2.507 176 S HA -0.060 4.984 4.470 0.956 0.000 0.235 176 S C 1.169 175.723 174.600 -0.077 0.000 0.988 176 S CA 1.097 59.278 58.200 -0.033 0.000 0.944 176 S CB -0.115 63.078 63.200 -0.012 0.000 0.762 176 S HN 0.440 nan 8.310 nan 0.000 0.526 177 K N 0.711 121.037 120.400 -0.122 0.000 2.440 177 K HA 0.215 5.109 4.320 0.956 0.000 0.206 177 K C -0.694 175.628 176.600 -0.462 0.000 1.025 177 K CA 0.061 56.205 56.287 -0.238 0.000 1.135 177 K CB 0.050 32.399 32.500 -0.251 0.000 0.856 177 K HN 0.546 nan 8.250 nan 0.000 0.502 178 H N 0.674 119.532 119.070 -0.352 0.000 2.386 178 H HA 0.197 5.328 4.556 0.959 0.000 0.232 178 H C 0.683 175.884 175.328 -0.211 0.000 1.416 178 H CA -0.221 55.621 56.048 -0.343 0.000 1.285 178 H CB 0.702 30.126 29.762 -0.563 0.000 1.625 178 H HN -0.070 nan 8.280 nan 0.000 0.521 179 Q N 0.203 119.942 119.800 -0.101 0.000 2.488 179 Q HA 0.016 4.930 4.340 0.956 0.000 0.211 179 Q C 2.028 177.994 176.000 -0.056 0.000 0.967 179 Q CA 0.819 56.582 55.803 -0.066 0.000 0.926 179 Q CB 0.209 28.907 28.738 -0.067 0.000 0.992 179 Q HN 0.716 nan 8.270 nan 0.000 0.506 180 G N 0.607 109.369 108.800 -0.065 0.000 2.421 180 G HA2 -0.033 4.500 3.960 0.956 0.000 0.217 180 G HA3 -0.033 4.500 3.960 0.956 0.000 0.217 180 G C 0.744 175.609 174.900 -0.059 0.000 1.143 180 G CA -0.108 44.959 45.100 -0.054 0.000 0.784 180 G HN 0.205 nan 8.290 nan 0.000 0.541 181 L N 2.223 123.399 121.223 -0.077 0.000 2.367 181 L HA 0.222 5.136 4.340 0.956 0.000 0.275 181 L C 0.155 176.998 176.870 -0.046 0.000 1.129 181 L CA -0.727 54.046 54.840 -0.111 0.000 0.839 181 L CB 0.835 42.796 42.059 -0.164 0.000 1.133 181 L HN 0.249 nan 8.230 nan 0.000 0.453 182 E N 3.127 123.309 120.200 -0.030 0.000 2.259 182 E HA 0.208 5.132 4.350 0.956 0.000 0.281 182 E C 0.810 177.433 176.600 0.040 0.000 1.037 182 E CA -0.090 56.312 56.400 0.004 0.000 0.854 182 E CB 1.179 30.881 29.700 0.003 0.000 1.051 182 E HN 0.800 nan 8.360 nan 0.000 0.409 183 G N 2.665 111.495 108.800 0.051 0.000 2.160 183 G HA2 -0.305 4.229 3.960 0.956 0.000 0.251 183 G HA3 -0.305 4.229 3.960 0.956 0.000 0.251 183 G C -0.091 174.927 174.900 0.197 0.000 1.008 183 G CA 0.253 45.417 45.100 0.106 0.000 0.724 183 G HN 0.562 nan 8.290 nan 0.000 0.514 184 L N 0.712 122.007 121.223 0.120 0.000 2.462 184 L HA 0.622 5.536 4.340 0.956 0.000 0.272 184 L C 0.437 177.376 176.870 0.115 0.000 1.166 184 L CA 0.764 55.674 54.840 0.116 0.000 0.880 184 L CB 0.542 42.642 42.059 0.068 0.000 1.142 184 L HN 1.113 nan 8.230 nan 0.000 0.473 185 A N 5.890 128.765 122.820 0.092 0.000 2.572 185 A HA 0.772 5.666 4.320 0.956 0.000 0.295 185 A C -1.359 176.215 177.584 -0.017 0.000 1.072 185 A CA -0.670 51.389 52.037 0.037 0.000 0.691 185 A CB 1.203 20.218 19.000 0.023 0.000 1.291 185 A HN 0.491 nan 8.150 nan 0.000 0.404 186 I N 2.196 122.749 120.570 -0.028 0.000 2.404 186 I HA 0.570 5.314 4.170 0.956 0.000 0.293 186 I C 0.085 176.175 176.117 -0.045 0.000 0.992 186 I CA -0.556 60.709 61.300 -0.058 0.000 1.149 186 I CB 1.006 38.954 38.000 -0.087 0.000 1.315 186 I HN 0.642 nan 8.210 nan 0.000 0.446 187 V N 2.731 122.622 119.914 -0.039 0.000 3.074 187 V HA 0.767 5.460 4.120 0.956 0.000 0.314 187 V C 0.190 176.302 176.094 0.030 0.000 1.117 187 V CA -0.844 61.449 62.300 -0.012 0.000 1.014 187 V CB 1.621 33.424 31.823 -0.034 0.000 1.057 187 V HN 0.829 nan 8.190 nan 0.000 0.438 188 S N 1.128 116.862 115.700 0.056 0.000 2.593 188 S HA 0.240 5.284 4.470 0.956 0.000 0.269 188 S C 1.021 175.684 174.600 0.104 0.000 1.334 188 S CA 0.381 58.636 58.200 0.091 0.000 1.015 188 S CB 1.391 64.660 63.200 0.115 0.000 0.912 188 S HN 1.574 nan 8.310 nan 0.000 0.541 189 V N 2.026 121.999 119.914 0.099 0.000 2.490 189 V HA -0.161 4.533 4.120 0.956 0.000 0.250 189 V C 2.122 178.232 176.094 0.026 0.000 1.061 189 V CA 2.259 64.601 62.300 0.069 0.000 1.064 189 V CB -1.295 30.534 31.823 0.011 0.000 0.670 189 V HN 1.011 nan 8.190 nan 0.000 0.461 190 H N -0.235 118.893 119.070 0.097 0.000 2.389 190 H HA -0.110 5.019 4.556 0.955 0.000 0.299 190 H C 2.300 177.720 175.328 0.154 0.000 1.081 190 H CA 1.808 57.924 56.048 0.113 0.000 1.345 190 H CB 0.096 29.894 29.762 0.059 0.000 1.393 190 H HN 0.560 nan 8.280 nan 0.000 0.520 191 E N 0.503 120.831 120.200 0.214 0.000 2.110 191 E HA -0.175 4.749 4.350 0.956 0.000 0.193 191 E C 2.299 178.968 176.600 0.114 0.000 0.988 191 E CA 0.834 57.319 56.400 0.141 0.000 0.804 191 E CB -0.061 29.691 29.700 0.087 0.000 0.745 191 E HN 0.494 nan 8.360 nan 0.000 0.458 192 A N 0.457 123.339 122.820 0.103 0.000 1.933 192 A HA -0.173 4.721 4.320 0.956 0.000 0.218 192 A C 1.984 179.628 177.584 0.100 0.000 1.175 192 A CA 1.229 53.304 52.037 0.064 0.000 0.628 192 A CB -0.848 18.179 19.000 0.045 0.000 0.814 192 A HN 0.517 nan 8.150 nan 0.000 0.444 193 F N 1.191 121.156 119.950 0.025 0.000 2.134 193 F HA -0.022 5.113 4.527 1.013 0.000 0.299 193 F C 2.289 178.123 175.800 0.057 0.000 1.097 193 F CA 1.455 59.475 58.000 0.034 0.000 1.264 193 F CB -0.654 38.366 39.000 0.033 0.000 1.001 193 F HN 0.203 nan 8.300 nan 0.000 0.479 194 G N 0.560 109.435 108.800 0.126 0.000 2.422 194 G HA2 -0.292 4.242 3.960 0.956 0.000 0.218 194 G HA3 -0.292 4.242 3.960 0.956 0.000 0.218 194 G C 1.600 176.489 174.900 -0.019 0.000 1.146 194 G CA 0.964 46.088 45.100 0.039 0.000 0.769 194 G HN 0.441 nan 8.290 nan 0.000 0.547 195 L N 1.671 122.898 121.223 0.006 0.000 2.042 195 L HA 0.104 5.018 4.340 0.956 0.000 0.210 195 L C 2.748 179.622 176.870 0.007 0.000 1.076 195 L CA 2.484 57.336 54.840 0.021 0.000 0.749 195 L CB -1.053 41.015 42.059 0.014 0.000 0.893 195 L HN 0.151 nan 8.230 nan 0.000 0.432 196 G N -1.489 107.260 108.800 -0.085 0.000 2.418 196 G HA2 -0.280 4.254 3.960 0.956 0.000 0.217 196 G HA3 -0.280 4.254 3.960 0.956 0.000 0.217 196 G C 1.460 176.311 174.900 -0.082 0.000 1.158 196 G CA 0.773 45.809 45.100 -0.106 0.000 0.771 196 G HN 0.567 nan 8.290 nan 0.000 0.545 197 Q N -0.377 119.277 119.800 -0.243 0.000 2.096 197 Q HA -0.130 4.784 4.340 0.956 0.000 0.204 197 Q C 2.453 178.439 176.000 -0.024 0.000 0.982 197 Q CA 1.485 57.181 55.803 -0.179 0.000 0.850 197 Q CB -0.105 28.506 28.738 -0.213 0.000 0.901 197 Q HN 0.481 nan 8.270 nan 0.000 0.422 198 E N 0.293 120.512 120.200 0.033 0.000 2.106 198 E HA -0.162 4.762 4.350 0.956 0.000 0.192 198 E C 1.447 178.174 176.600 0.211 0.000 0.984 198 E CA 0.806 57.271 56.400 0.109 0.000 0.806 198 E CB -0.209 29.574 29.700 0.138 0.000 0.750 198 E HN 0.342 nan 8.360 nan 0.000 0.458 199 F N 0.983 120.966 119.950 0.055 0.000 2.102 199 F HA -0.196 4.334 4.527 0.004 0.000 0.298 199 F C 1.776 177.611 175.800 0.058 0.000 1.105 199 F CA 1.610 59.643 58.000 0.056 0.000 1.239 199 F CB -0.261 38.733 39.000 -0.011 0.000 0.991 199 F HN 0.038 nan 8.300 nan 0.000 0.474 200 N N 0.564 119.334 118.700 0.115 0.000 2.166 200 N HA -0.179 5.135 4.740 0.956 0.000 0.186 200 N C 2.029 177.492 175.510 -0.077 0.000 1.019 200 N CA 1.209 54.261 53.050 0.004 0.000 0.856 200 N CB -0.555 37.975 38.487 0.071 0.000 0.993 200 N HN 0.366 nan 8.380 nan 0.000 0.426 201 R N 0.092 120.553 120.500 -0.064 0.000 2.081 201 R HA -0.097 4.816 4.340 0.956 0.000 0.235 201 R C 1.899 178.097 176.300 -0.171 0.000 1.131 201 R CA 1.210 57.240 56.100 -0.116 0.000 0.960 201 R CB -0.126 30.089 30.300 -0.141 0.000 0.856 201 R HN 0.393 nan 8.270 nan 0.000 0.436 202 H N 0.341 119.321 119.070 -0.150 0.000 2.357 202 H HA -0.111 4.987 4.556 0.903 0.000 0.301 202 H C 2.226 177.427 175.328 -0.211 0.000 1.082 202 H CA 1.565 57.512 56.048 -0.168 0.000 1.342 202 H CB -0.064 29.588 29.762 -0.184 0.000 1.389 202 H HN 0.236 nan 8.280 nan 0.000 0.511 203 L N 0.715 121.812 121.223 -0.210 0.000 1.970 203 L HA -0.149 4.765 4.340 0.956 0.000 0.212 203 L C 1.219 178.026 176.870 -0.105 0.000 1.071 203 L CA 0.785 55.491 54.840 -0.224 0.000 0.751 203 L CB -0.372 41.492 42.059 -0.324 0.000 0.889 203 L HN 0.060 nan 8.230 nan 0.000 0.432 204 L N 0.000 121.170 121.223 -0.088 0.000 2.949 204 L HA 0.000 4.914 4.340 0.956 0.000 0.249 204 L CA 0.000 54.809 54.840 -0.052 0.000 0.813 204 L CB 0.000 42.034 42.059 -0.042 0.000 0.961 204 L HN 0.000 nan 8.230 nan 0.000 0.502