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 2e0n_1_A DATA FIRST_RESID 5 DATA SEQUENCE GSIISVSLGP GDPGLITVKA LSQLREADVI YYPGTVSASG AVTSVALDIL DATA SEQUENCE KEFDLDPSKL RGMLVPMXXX XXXXXXSYAA NYASMAEEVQ AGRRVAVVSV DATA SEQUENCE GDGGFYSTAS AIIERARRDG LDCSMTPGIP AFIAAGSAAG MPLALQSDSV DATA SEQUENCE LVLAQIDEIG ELERALVTHS TVVVMKLSTV RDELVSFLER YAKPFLYAEK DATA SEQUENCE VGMAGEFITM EVDALRSRAI PYFSLLVCSP HCRQSTLS 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 5 G HA2 0.000 nan 3.960 nan 0.000 0.244 5 G HA3 0.000 3.960 3.960 0.000 0.000 0.244 5 G C 0.000 174.908 174.900 0.013 0.000 0.946 5 G CA 0.000 45.106 45.100 0.010 0.000 0.502 6 S N -1.614 114.097 115.700 0.019 0.000 2.638 6 S HA 0.826 5.296 4.470 0.000 0.000 0.274 6 S C -1.241 173.379 174.600 0.033 0.000 1.157 6 S CA -0.754 57.461 58.200 0.025 0.000 0.826 6 S CB 2.012 65.227 63.200 0.024 0.000 1.139 6 S HN 1.506 nan 8.310 nan 0.000 0.474 7 I N 0.720 121.314 120.570 0.040 0.000 2.569 7 I HA 0.639 4.809 4.170 0.000 0.000 0.290 7 I C -1.998 174.150 176.117 0.052 0.000 1.088 7 I CA -1.299 60.032 61.300 0.051 0.000 1.047 7 I CB 1.285 39.318 38.000 0.056 0.000 1.237 7 I HN 0.764 nan 8.210 nan 0.000 0.421 8 I N 5.901 126.507 120.570 0.059 0.000 2.499 8 I HA 0.243 4.413 4.170 0.000 0.000 0.288 8 I C -0.170 175.986 176.117 0.065 0.000 1.048 8 I CA -0.581 60.751 61.300 0.053 0.000 1.062 8 I CB 2.153 40.179 38.000 0.044 0.000 1.238 8 I HN 0.457 nan 8.210 nan 0.000 0.426 9 S N 5.886 121.621 115.700 0.059 0.000 2.405 9 S HA 0.365 4.835 4.470 0.000 0.000 0.291 9 S C -0.453 174.186 174.600 0.065 0.000 1.137 9 S CA -0.438 57.803 58.200 0.068 0.000 1.061 9 S CB -0.003 63.234 63.200 0.061 0.000 1.001 9 S HN 0.342 nan 8.310 nan 0.000 0.507 10 V N 6.012 125.971 119.914 0.075 0.000 2.350 10 V HA 0.329 4.449 4.120 0.000 0.000 0.276 10 V C 0.337 176.477 176.094 0.077 0.000 1.028 10 V CA -0.661 61.677 62.300 0.063 0.000 0.860 10 V CB 1.336 33.194 31.823 0.058 0.000 0.990 10 V HN 0.880 nan 8.190 nan 0.000 0.453 11 S N 5.310 121.049 115.700 0.064 0.000 2.548 11 S HA 0.370 4.840 4.470 0.000 0.000 0.277 11 S C 1.006 175.650 174.600 0.072 0.000 1.315 11 S CA -0.482 57.763 58.200 0.074 0.000 1.050 11 S CB 1.003 64.239 63.200 0.060 0.000 0.918 11 S HN 0.606 nan 8.310 nan 0.000 0.497 12 L N 2.320 123.601 121.223 0.098 0.000 2.529 12 L HA 0.255 4.595 4.340 0.000 0.000 0.223 12 L C 1.339 178.274 176.870 0.108 0.000 1.113 12 L CA 0.215 55.132 54.840 0.129 0.000 0.861 12 L CB -0.941 41.210 42.059 0.153 0.000 1.012 12 L HN 0.987 nan 8.230 nan 0.000 0.461 13 G N 1.160 110.001 108.800 0.069 0.000 2.855 13 G HA2 -0.216 3.744 3.960 0.000 0.000 0.352 13 G HA3 -0.216 3.744 3.960 0.000 0.000 0.352 13 G C -2.274 172.648 174.900 0.038 0.000 1.415 13 G CA -0.228 44.897 45.100 0.042 0.000 0.871 13 G HN 0.073 nan 8.290 nan 0.000 0.543 14 P HA 0.234 nan 4.420 nan 0.000 0.251 14 P C 1.198 178.475 177.300 -0.037 0.000 1.223 14 P CA 2.014 65.116 63.100 0.003 0.000 0.796 14 P CB 0.665 32.367 31.700 0.004 0.000 1.068 15 G N -1.000 107.780 108.800 -0.034 0.000 4.040 15 G HA2 -0.104 3.856 3.960 0.000 0.000 0.192 15 G HA3 -0.104 3.856 3.960 0.000 0.000 0.192 15 G C -0.532 174.336 174.900 -0.054 0.000 0.963 15 G CA -0.244 44.816 45.100 -0.067 0.000 0.886 15 G HN 0.258 nan 8.290 nan 0.000 0.333 16 D N 2.687 123.071 120.400 -0.028 0.000 2.371 16 D HA 0.313 4.953 4.640 0.000 0.000 0.256 16 D C -0.490 175.820 176.300 0.016 0.000 1.193 16 D CA -1.730 52.260 54.000 -0.017 0.000 0.881 16 D CB 2.104 42.898 40.800 -0.009 0.000 1.143 16 D HN 0.131 nan 8.370 nan 0.000 0.473 17 P HA -0.089 nan 4.420 nan 0.000 0.219 17 P C 1.240 178.668 177.300 0.214 0.000 1.146 17 P CA 0.784 63.953 63.100 0.115 0.000 0.808 17 P CB 0.118 31.795 31.700 -0.037 0.000 0.779 18 G N -0.024 108.837 108.800 0.101 0.000 2.559 18 G HA2 -0.109 3.851 3.960 0.000 0.000 0.216 18 G HA3 -0.109 3.851 3.960 0.000 0.000 0.216 18 G C 1.381 176.309 174.900 0.048 0.000 1.126 18 G CA 0.087 45.230 45.100 0.071 0.000 0.778 18 G HN 0.273 nan 8.290 nan 0.000 0.543 19 L N 0.241 121.495 121.223 0.051 0.000 2.628 19 L HA 0.418 4.758 4.340 0.000 0.000 0.229 19 L C 0.918 177.807 176.870 0.032 0.000 1.137 19 L CA -0.444 54.410 54.840 0.023 0.000 0.909 19 L CB 0.093 42.154 42.059 0.003 0.000 1.137 19 L HN 0.147 nan 8.230 nan 0.000 0.470 20 I N 0.802 121.412 120.570 0.067 0.000 2.696 20 I HA 0.005 4.175 4.170 0.000 0.000 0.284 20 I C 1.025 177.120 176.117 -0.036 0.000 1.129 20 I CA -0.056 61.257 61.300 0.020 0.000 1.410 20 I CB 1.189 39.174 38.000 -0.025 0.000 1.399 20 I HN 0.148 nan 8.210 nan 0.000 0.579 21 T N 3.422 117.946 114.554 -0.049 0.000 2.899 21 T HA 0.154 4.504 4.350 0.000 0.000 0.295 21 T C 1.261 175.912 174.700 -0.081 0.000 1.033 21 T CA -0.824 61.244 62.100 -0.054 0.000 1.084 21 T CB 1.451 70.293 68.868 -0.042 0.000 0.979 21 T HN 0.417 nan 8.240 nan 0.000 0.532 22 V N 1.993 121.867 119.914 -0.067 0.000 2.332 22 V HA -0.184 3.936 4.120 0.000 0.000 0.248 22 V C 2.831 178.879 176.094 -0.078 0.000 1.055 22 V CA 2.328 64.584 62.300 -0.073 0.000 1.038 22 V CB -0.941 30.852 31.823 -0.050 0.000 0.651 22 V HN 1.045 nan 8.190 nan 0.000 0.450 23 K N 0.262 120.626 120.400 -0.060 0.000 2.026 23 K HA -0.183 4.137 4.320 0.000 0.000 0.208 23 K C 2.192 178.753 176.600 -0.064 0.000 1.048 23 K CA 1.658 57.914 56.287 -0.051 0.000 0.929 23 K CB -0.370 32.110 32.500 -0.034 0.000 0.713 23 K HN 0.418 nan 8.250 nan 0.000 0.439 24 A N 1.164 123.940 122.820 -0.073 0.000 1.930 24 A HA -0.132 4.188 4.320 0.000 0.000 0.217 24 A C 2.038 179.535 177.584 -0.144 0.000 1.175 24 A CA 1.257 53.246 52.037 -0.080 0.000 0.627 24 A CB -0.605 18.358 19.000 -0.062 0.000 0.815 24 A HN 0.394 nan 8.150 nan 0.000 0.443 25 L N -0.195 120.896 121.223 -0.220 0.000 2.017 25 L HA -0.122 4.218 4.340 0.000 0.000 0.208 25 L C 2.580 179.335 176.870 -0.193 0.000 1.073 25 L CA 2.562 57.206 54.840 -0.326 0.000 0.745 25 L CB -0.970 40.865 42.059 -0.372 0.000 0.894 25 L HN 0.334 nan 8.230 nan 0.000 0.432 26 S N -1.119 114.506 115.700 -0.126 0.000 2.365 26 S HA -0.297 4.173 4.470 0.000 0.000 0.225 26 S C 1.954 176.520 174.600 -0.058 0.000 1.039 26 S CA 1.917 60.070 58.200 -0.078 0.000 1.033 26 S CB -0.217 62.949 63.200 -0.057 0.000 0.887 26 S HN 0.675 nan 8.310 nan 0.000 0.447 27 Q N 0.046 119.814 119.800 -0.053 0.000 2.119 27 Q HA 0.005 4.345 4.340 0.000 0.000 0.201 27 Q C 2.318 178.307 176.000 -0.018 0.000 0.972 27 Q CA 1.318 57.105 55.803 -0.026 0.000 0.847 27 Q CB -0.253 28.477 28.738 -0.015 0.000 0.903 27 Q HN 0.519 nan 8.270 nan 0.000 0.433 28 L N 0.188 121.387 121.223 -0.040 0.000 2.046 28 L HA -0.179 4.161 4.340 0.000 0.000 0.208 28 L C 2.434 179.298 176.870 -0.009 0.000 1.077 28 L CA 1.196 56.026 54.840 -0.015 0.000 0.747 28 L CB -0.400 41.636 42.059 -0.037 0.000 0.896 28 L HN 0.169 nan 8.230 nan 0.000 0.432 29 R N 0.179 120.658 120.500 -0.036 0.000 2.148 29 R HA -0.135 4.205 4.340 0.000 0.000 0.227 29 R C 1.822 178.118 176.300 -0.007 0.000 1.103 29 R CA 1.117 57.206 56.100 -0.019 0.000 0.983 29 R CB -0.138 30.141 30.300 -0.035 0.000 0.874 29 R HN 0.524 nan 8.270 nan 0.000 0.451 30 E N 0.358 120.553 120.200 -0.008 0.000 2.447 30 E HA 0.115 4.465 4.350 0.000 0.000 0.195 30 E C 0.189 176.795 176.600 0.010 0.000 1.028 30 E CA -0.176 56.224 56.400 -0.000 0.000 0.876 30 E CB 0.402 30.100 29.700 -0.003 0.000 0.885 30 E HN 0.206 nan 8.360 nan 0.000 0.500 31 A N 1.596 124.426 122.820 0.017 0.000 2.483 31 A HA -0.037 4.284 4.320 0.000 0.000 0.238 31 A C 0.525 178.125 177.584 0.026 0.000 1.070 31 A CA -0.059 51.996 52.037 0.030 0.000 0.770 31 A CB 0.323 19.350 19.000 0.045 0.000 1.008 31 A HN -0.003 nan 8.150 nan 0.000 0.497 32 D N -0.039 120.379 120.400 0.030 0.000 2.240 32 D HA 0.121 4.761 4.640 0.000 0.000 0.206 32 D C -0.000 176.310 176.300 0.017 0.000 0.963 32 D CA 1.335 55.349 54.000 0.022 0.000 0.863 32 D CB 0.296 41.111 40.800 0.024 0.000 0.973 32 D HN 0.244 nan 8.370 nan 0.000 0.501 33 V N 1.373 121.306 119.914 0.031 0.000 2.733 33 V HA 0.386 4.506 4.120 0.000 0.000 0.306 33 V C -0.533 175.574 176.094 0.022 0.000 1.084 33 V CA -0.715 61.581 62.300 -0.006 0.000 0.905 33 V CB 2.841 34.676 31.823 0.020 0.000 1.010 33 V HN -0.121 nan 8.190 nan 0.000 0.424 34 I N 4.349 124.891 120.570 -0.048 0.000 2.411 34 I HA 0.448 4.618 4.170 0.000 0.000 0.284 34 I C -1.192 174.912 176.117 -0.021 0.000 1.012 34 I CA -0.488 60.843 61.300 0.053 0.000 1.119 34 I CB 1.488 39.547 38.000 0.098 0.000 1.261 34 I HN 0.525 nan 8.210 nan 0.000 0.448 35 Y N 6.348 126.706 120.300 0.096 0.000 2.313 35 Y HA 0.401 4.951 4.550 0.000 0.000 0.332 35 Y C -0.163 175.801 175.900 0.106 0.000 1.071 35 Y CA -0.374 57.751 58.100 0.041 0.000 1.169 35 Y CB 0.901 39.364 38.460 0.006 0.000 1.192 35 Y HN 0.448 nan 8.280 nan 0.000 0.487 36 Y N 2.801 123.195 120.300 0.157 0.000 2.512 36 Y HA 0.756 5.306 4.550 0.001 0.000 0.348 36 Y C -3.288 172.682 175.900 0.117 0.000 0.990 36 Y CA -3.832 54.340 58.100 0.120 0.000 1.033 36 Y CB 1.360 39.863 38.460 0.073 0.000 1.259 36 Y HN 0.277 nan 8.280 nan 0.000 0.461 37 P HA 0.538 nan 4.420 nan 0.000 0.277 37 P C -0.490 176.954 177.300 0.239 0.000 1.240 37 P CA 0.053 63.254 63.100 0.167 0.000 0.798 37 P CB 1.972 33.782 31.700 0.183 0.000 0.979 38 G N 0.336 109.224 108.800 0.147 0.000 2.623 38 G HA2 0.637 4.597 3.960 0.000 0.000 0.290 38 G HA3 0.637 4.597 3.960 0.000 0.000 0.290 38 G C -1.320 173.631 174.900 0.086 0.000 1.437 38 G CA -0.600 44.596 45.100 0.160 0.000 0.798 38 G HN 0.656 nan 8.290 nan 0.000 0.488 39 T N -2.207 112.391 114.554 0.075 0.000 2.908 39 T HA 0.769 5.119 4.350 0.000 0.000 0.290 39 T C -0.384 174.332 174.700 0.026 0.000 1.034 39 T CA -0.550 61.563 62.100 0.022 0.000 1.010 39 T CB 1.581 70.431 68.868 -0.030 0.000 1.068 39 T HN 1.780 nan 8.240 nan 0.000 0.481 40 V N -0.362 119.556 119.914 0.007 0.000 2.531 40 V HA 0.776 4.897 4.120 0.000 0.000 0.301 40 V C -0.044 176.048 176.094 -0.003 0.000 1.034 40 V CA -0.688 61.617 62.300 0.009 0.000 0.865 40 V CB 1.140 32.969 31.823 0.011 0.000 0.995 40 V HN 1.062 nan 8.190 nan 0.000 0.424 41 S N 3.623 119.323 115.700 -0.000 0.000 2.632 41 S HA 0.657 5.127 4.470 0.000 0.000 0.267 41 S C 1.633 176.230 174.600 -0.005 0.000 1.193 41 S CA -0.037 58.158 58.200 -0.007 0.000 1.003 41 S CB 1.262 64.460 63.200 -0.002 0.000 1.073 41 S HN 1.490 nan 8.310 nan 0.000 0.553 42 A N 0.424 123.240 122.820 -0.007 0.000 2.067 42 A HA -0.007 4.313 4.320 0.000 0.000 0.219 42 A C 1.995 179.578 177.584 -0.002 0.000 1.158 42 A CA 1.334 53.367 52.037 -0.006 0.000 0.661 42 A CB -0.690 18.306 19.000 -0.007 0.000 0.801 42 A HN 0.534 nan 8.150 nan 0.000 0.452 43 S N -2.290 113.410 115.700 0.001 0.000 2.503 43 S HA 0.360 4.830 4.470 0.000 0.000 0.217 43 S C 1.407 176.010 174.600 0.005 0.000 0.999 43 S CA 0.842 59.044 58.200 0.003 0.000 0.914 43 S CB 0.309 63.512 63.200 0.005 0.000 0.782 43 S HN 1.533 nan 8.310 nan 0.000 0.520 44 G N 1.085 109.889 108.800 0.006 0.000 2.163 44 G HA2 -0.121 3.839 3.960 0.000 0.000 0.213 44 G HA3 -0.121 3.839 3.960 0.000 0.000 0.213 44 G C 0.083 174.992 174.900 0.014 0.000 0.991 44 G CA -0.186 44.919 45.100 0.009 0.000 0.653 44 G HN 0.769 nan 8.290 nan 0.000 0.518 45 A N 0.302 123.131 122.820 0.015 0.000 2.409 45 A HA 0.735 5.055 4.320 0.000 0.000 0.262 45 A C 0.811 178.411 177.584 0.028 0.000 1.113 45 A CA 0.331 52.380 52.037 0.021 0.000 0.790 45 A CB 0.760 19.772 19.000 0.021 0.000 1.046 45 A HN 1.875 nan 8.150 nan 0.000 0.496 46 V N 1.365 121.300 119.914 0.036 0.000 2.509 46 V HA 0.783 4.903 4.120 0.000 0.000 0.284 46 V C -0.019 176.111 176.094 0.061 0.000 1.047 46 V CA -0.096 62.234 62.300 0.050 0.000 0.952 46 V CB 1.196 33.057 31.823 0.063 0.000 0.988 46 V HN 0.732 nan 8.190 nan 0.000 0.469 47 T N 4.510 119.110 114.554 0.076 0.000 2.809 47 T HA 0.558 4.908 4.350 0.000 0.000 0.284 47 T C -0.306 174.471 174.700 0.128 0.000 0.992 47 T CA -0.235 61.924 62.100 0.098 0.000 0.957 47 T CB 1.240 70.178 68.868 0.116 0.000 0.942 47 T HN 1.023 nan 8.240 nan 0.000 0.439 48 S N 2.778 118.544 115.700 0.110 0.000 2.461 48 S HA 0.242 4.712 4.470 0.000 0.000 0.216 48 S C 1.286 175.896 174.600 0.017 0.000 1.201 48 S CA -0.619 57.654 58.200 0.120 0.000 1.171 48 S CB 0.238 63.556 63.200 0.197 0.000 1.169 48 S HN 0.629 nan 8.310 nan 0.000 0.456 49 V N 3.352 123.254 119.914 -0.020 0.000 2.490 49 V HA 0.073 4.194 4.120 0.000 0.000 0.250 49 V C 2.347 178.354 176.094 -0.145 0.000 1.061 49 V CA 2.034 64.234 62.300 -0.167 0.000 1.064 49 V CB -1.366 30.186 31.823 -0.452 0.000 0.670 49 V HN 0.808 nan 8.190 nan 0.000 0.461 50 A N 0.802 123.589 122.820 -0.054 0.000 1.902 50 A HA -0.131 4.189 4.320 0.000 0.000 0.217 50 A C 2.180 179.676 177.584 -0.146 0.000 1.181 50 A CA 2.200 54.224 52.037 -0.023 0.000 0.623 50 A CB -0.719 18.357 19.000 0.127 0.000 0.818 50 A HN 0.644 nan 8.150 nan 0.000 0.443 51 L N -0.038 121.025 121.223 -0.268 0.000 2.093 51 L HA -0.119 4.221 4.340 0.000 0.000 0.208 51 L C 1.556 178.236 176.870 -0.317 0.000 1.085 51 L CA 2.355 56.887 54.840 -0.514 0.000 0.755 51 L CB -0.665 40.941 42.059 -0.754 0.000 0.904 51 L HN 0.305 nan 8.230 nan 0.000 0.435 52 D N -0.062 120.205 120.400 -0.221 0.000 2.133 52 D HA -0.227 4.413 4.640 0.000 0.000 0.195 52 D C 2.260 178.412 176.300 -0.247 0.000 0.997 52 D CA 2.057 55.940 54.000 -0.194 0.000 0.840 52 D CB -0.156 40.557 40.800 -0.145 0.000 0.947 52 D HN 0.456 nan 8.370 nan 0.000 0.452 53 I N 0.122 120.538 120.570 -0.258 0.000 2.163 53 I HA -0.231 3.939 4.170 0.000 0.000 0.240 53 I C 2.172 177.921 176.117 -0.613 0.000 1.081 53 I CA 0.377 61.462 61.300 -0.358 0.000 1.353 53 I CB -0.185 37.694 38.000 -0.201 0.000 1.054 53 I HN -0.001 nan 8.210 nan 0.000 0.407 54 L N 0.903 121.891 121.223 -0.391 0.000 2.051 54 L HA -0.239 4.101 4.340 0.000 0.000 0.214 54 L C 2.259 178.922 176.870 -0.346 0.000 1.076 54 L CA 1.832 56.494 54.840 -0.297 0.000 0.758 54 L CB -1.187 40.766 42.059 -0.176 0.000 0.890 54 L HN 0.200 nan 8.230 nan 0.000 0.433 55 K N -0.073 120.136 120.400 -0.318 0.000 2.574 55 K HA -0.096 4.224 4.320 0.000 0.000 0.193 55 K C 1.706 178.158 176.600 -0.246 0.000 1.035 55 K CA 0.514 56.663 56.287 -0.230 0.000 0.982 55 K CB -0.216 32.172 32.500 -0.187 0.000 0.795 55 K HN 0.504 nan 8.250 nan 0.000 0.491 56 E N -0.992 118.949 120.200 -0.431 0.000 2.474 56 E HA 0.043 4.394 4.350 0.000 0.000 0.194 56 E C 0.223 176.660 176.600 -0.272 0.000 1.041 56 E CA 0.053 56.215 56.400 -0.398 0.000 0.874 56 E CB 0.149 29.585 29.700 -0.441 0.000 0.914 56 E HN 0.140 nan 8.360 nan 0.000 0.498 57 F N 0.364 120.293 119.950 -0.037 0.000 2.695 57 F HA 0.155 4.682 4.527 -0.000 0.000 0.303 57 F C 0.327 176.113 175.800 -0.023 0.000 1.091 57 F CA -0.472 57.512 58.000 -0.028 0.000 1.300 57 F CB 0.045 39.029 39.000 -0.026 0.000 1.071 57 F HN -0.159 nan 8.300 nan 0.000 0.578 58 D N 1.314 121.788 120.400 0.124 0.000 2.699 58 D HA -0.217 4.423 4.640 0.000 0.000 0.239 58 D C -0.360 175.983 176.300 0.071 0.000 1.136 58 D CA 0.365 54.407 54.000 0.069 0.000 0.668 58 D CB -1.077 39.756 40.800 0.055 0.000 1.060 58 D HN 0.200 nan 8.370 nan 0.000 0.429 59 L N 0.084 121.357 121.223 0.082 0.000 2.418 59 L HA 0.302 4.642 4.340 0.000 0.000 0.265 59 L C 1.071 177.959 176.870 0.030 0.000 1.143 59 L CA -0.764 54.114 54.840 0.063 0.000 0.809 59 L CB 0.531 42.641 42.059 0.084 0.000 1.124 59 L HN 0.064 nan 8.230 nan 0.000 0.456 60 D N 2.653 123.067 120.400 0.023 0.000 2.412 60 D HA 0.039 4.679 4.640 0.000 0.000 0.257 60 D C -1.693 174.612 176.300 0.009 0.000 1.217 60 D CA -1.533 52.474 54.000 0.012 0.000 0.897 60 D CB 1.362 42.168 40.800 0.010 0.000 1.132 60 D HN 0.196 nan 8.370 nan 0.000 0.493 61 P HA -0.151 nan 4.420 nan 0.000 0.218 61 P C 1.337 178.640 177.300 0.006 0.000 1.148 61 P CA 1.146 64.246 63.100 -0.000 0.000 0.822 61 P CB 0.049 31.746 31.700 -0.005 0.000 0.784 62 S N -0.488 115.214 115.700 0.002 0.000 2.474 62 S HA -0.100 4.370 4.470 0.000 0.000 0.235 62 S C 1.585 176.178 174.600 -0.011 0.000 0.997 62 S CA 0.872 59.071 58.200 -0.002 0.000 0.949 62 S CB -0.846 62.353 63.200 -0.003 0.000 0.766 62 S HN 0.197 nan 8.310 nan 0.000 0.517 63 K N 0.542 120.937 120.400 -0.009 0.000 2.426 63 K HA 0.288 4.608 4.320 0.000 0.000 0.193 63 K C -0.092 176.483 176.600 -0.040 0.000 1.028 63 K CA 0.034 56.307 56.287 -0.023 0.000 1.047 63 K CB -0.035 32.461 32.500 -0.006 0.000 0.821 63 K HN 0.430 nan 8.250 nan 0.000 0.513 64 L N 1.725 122.949 121.223 0.001 0.000 2.276 64 L HA 0.299 4.639 4.340 0.000 0.000 0.286 64 L C -0.123 176.765 176.870 0.030 0.000 1.061 64 L CA -0.654 54.231 54.840 0.075 0.000 0.807 64 L CB 0.740 42.886 42.059 0.147 0.000 1.177 64 L HN -0.171 nan 8.230 nan 0.000 0.429 65 R N 1.749 122.168 120.500 -0.135 0.000 2.409 65 R HA 0.440 4.780 4.340 0.000 0.000 0.313 65 R C -0.030 175.953 176.300 -0.528 0.000 0.953 65 R CA -0.329 55.563 56.100 -0.347 0.000 0.849 65 R CB 1.863 31.647 30.300 -0.860 0.000 1.171 65 R HN 0.712 nan 8.270 nan 0.000 0.458 66 G N 2.803 111.252 108.800 -0.584 0.000 2.432 66 G HA2 0.338 4.298 3.960 0.000 0.000 0.257 66 G HA3 0.338 4.298 3.960 0.000 0.000 0.257 66 G C -0.254 174.404 174.900 -0.404 0.000 1.238 66 G CA -0.477 44.037 45.100 -0.977 0.000 0.838 66 G HN 0.477 nan 8.290 nan 0.000 0.547 67 M N 3.060 122.455 119.600 -0.341 0.000 2.065 67 M HA 0.300 4.780 4.480 0.000 0.000 0.332 67 M C -0.634 175.628 176.300 -0.064 0.000 0.988 67 M CA -0.136 55.106 55.300 -0.097 0.000 0.944 67 M CB 1.160 33.753 32.600 -0.012 0.000 1.357 67 M HN 0.138 nan 8.290 nan 0.000 0.388 68 L N 3.536 124.734 121.223 -0.043 0.000 2.307 68 L HA 0.727 5.068 4.340 0.000 0.000 0.282 68 L C -0.294 176.575 176.870 -0.002 0.000 1.051 68 L CA -0.972 53.862 54.840 -0.010 0.000 0.804 68 L CB 1.269 43.328 42.059 -0.001 0.000 1.197 68 L HN 0.322 nan 8.230 nan 0.000 0.431 69 V N 1.537 121.452 119.914 0.001 0.000 2.864 69 V HA 0.533 4.653 4.120 0.000 0.000 0.314 69 V C -2.302 173.782 176.094 -0.017 0.000 1.073 69 V CA -2.200 60.095 62.300 -0.008 0.000 0.956 69 V CB 1.670 33.486 31.823 -0.010 0.000 1.023 69 V HN 0.585 nan 8.190 nan 0.000 0.435 70 P HA 0.369 nan 4.420 nan 0.000 0.268 70 P C -0.521 176.749 177.300 -0.050 0.000 1.208 70 P CA 0.120 63.203 63.100 -0.028 0.000 0.777 70 P CB 0.970 32.656 31.700 -0.025 0.000 0.875 82 Y N -1.158 119.144 120.300 0.002 0.000 4.782 82 Y HA -0.154 4.396 4.550 0.000 0.000 0.273 82 Y C 2.240 178.144 175.900 0.006 0.000 0.984 82 Y CA 2.564 60.667 58.100 0.005 0.000 1.897 82 Y CB -2.083 36.380 38.460 0.005 0.000 1.230 82 Y HN 2.452 nan 8.280 nan 0.000 0.470 83 A N 0.516 123.337 122.820 0.002 0.000 2.167 83 A HA 0.417 4.737 4.320 0.000 0.000 0.214 83 A C 2.528 180.117 177.584 0.009 0.000 1.151 83 A CA 1.464 53.499 52.037 -0.003 0.000 0.735 83 A CB -0.961 18.028 19.000 -0.018 0.000 0.802 83 A HN 2.309 nan 8.150 nan 0.000 0.467 84 A N 0.527 123.356 122.820 0.015 0.000 2.125 84 A HA -0.147 4.173 4.320 0.000 0.000 0.219 84 A C 1.453 179.062 177.584 0.042 0.000 1.156 84 A CA 1.425 53.481 52.037 0.033 0.000 0.671 84 A CB -0.737 18.275 19.000 0.020 0.000 0.794 84 A HN 0.572 nan 8.150 nan 0.000 0.459 85 N N -1.474 117.237 118.700 0.018 0.000 2.666 85 N HA -0.134 4.606 4.740 0.000 0.000 0.194 85 N C 1.005 176.464 175.510 -0.085 0.000 1.220 85 N CA 0.683 53.717 53.050 -0.026 0.000 0.928 85 N CB -0.553 37.904 38.487 -0.050 0.000 0.997 85 N HN 0.698 nan 8.380 nan 0.000 0.447 86 Y N 0.807 121.027 120.300 -0.133 0.000 2.293 86 Y HA 0.109 4.660 4.550 0.000 0.000 0.291 86 Y C 0.659 176.490 175.900 -0.115 0.000 1.137 86 Y CA 0.398 58.413 58.100 -0.142 0.000 1.202 86 Y CB -0.119 38.285 38.460 -0.093 0.000 0.990 86 Y HN -0.015 nan 8.280 nan 0.000 0.537 87 A N -0.435 122.283 122.820 -0.171 0.000 2.260 87 A HA 0.412 4.732 4.320 0.000 0.000 0.308 87 A C 1.143 178.675 177.584 -0.086 0.000 1.254 87 A CA 0.104 52.040 52.037 -0.168 0.000 0.874 87 A CB 0.533 19.482 19.000 -0.084 0.000 1.153 87 A HN 0.292 nan 8.150 nan 0.000 0.527 88 S N 2.165 117.831 115.700 -0.057 0.000 2.522 88 S HA -0.072 4.398 4.470 0.000 0.000 0.227 88 S C 1.833 176.361 174.600 -0.118 0.000 0.986 88 S CA 1.097 59.276 58.200 -0.035 0.000 0.929 88 S CB -0.415 62.857 63.200 0.120 0.000 0.769 88 S HN 0.774 nan 8.310 nan 0.000 0.529 89 M N 1.025 120.435 119.600 -0.316 0.000 2.067 89 M HA -0.086 4.394 4.480 0.000 0.000 0.260 89 M C 2.573 178.667 176.300 -0.345 0.000 1.069 89 M CA 1.561 56.654 55.300 -0.345 0.000 1.117 89 M CB -0.791 31.528 32.600 -0.468 0.000 1.334 89 M HN 0.350 nan 8.290 nan 0.000 0.407 90 A N 0.742 123.182 122.820 -0.634 0.000 1.869 90 A HA -0.258 4.062 4.320 0.000 0.000 0.218 90 A C 1.990 179.432 177.584 -0.236 0.000 1.203 90 A CA 2.271 54.000 52.037 -0.514 0.000 0.638 90 A CB -1.076 17.544 19.000 -0.634 0.000 0.831 90 A HN 0.573 nan 8.150 nan 0.000 0.450 91 E N -0.974 119.113 120.200 -0.188 0.000 2.086 91 E HA -0.309 4.041 4.350 0.000 0.000 0.205 91 E C 2.090 178.656 176.600 -0.058 0.000 1.027 91 E CA 2.011 58.356 56.400 -0.092 0.000 0.830 91 E CB -0.222 29.443 29.700 -0.059 0.000 0.751 91 E HN 0.747 nan 8.360 nan 0.000 0.456 92 E N -0.274 119.898 120.200 -0.045 0.000 2.072 92 E HA -0.153 4.197 4.350 0.000 0.000 0.191 92 E C 2.209 178.801 176.600 -0.013 0.000 0.985 92 E CA 1.326 57.724 56.400 -0.004 0.000 0.801 92 E CB 0.062 29.791 29.700 0.048 0.000 0.750 92 E HN 0.275 nan 8.360 nan 0.000 0.452 93 V N 0.124 120.016 119.914 -0.036 0.000 2.307 93 V HA -0.293 3.828 4.120 0.000 0.000 0.245 93 V C 2.240 178.323 176.094 -0.019 0.000 1.045 93 V CA 1.875 64.162 62.300 -0.022 0.000 1.024 93 V CB -1.383 30.423 31.823 -0.028 0.000 0.651 93 V HN 0.348 nan 8.190 nan 0.000 0.449 94 Q N 2.131 121.912 119.800 -0.033 0.000 2.248 94 Q HA -0.155 4.185 4.340 0.000 0.000 0.208 94 Q C 2.068 178.061 176.000 -0.013 0.000 0.984 94 Q CA 2.240 58.030 55.803 -0.022 0.000 0.875 94 Q CB -0.764 27.956 28.738 -0.029 0.000 0.910 94 Q HN 0.673 nan 8.270 nan 0.000 0.433 95 A N 0.606 123.418 122.820 -0.013 0.000 2.206 95 A HA 0.351 4.671 4.320 0.000 0.000 0.211 95 A C 1.691 179.274 177.584 -0.001 0.000 1.158 95 A CA 0.807 52.840 52.037 -0.006 0.000 0.761 95 A CB -0.311 18.686 19.000 -0.004 0.000 0.801 95 A HN 0.751 nan 8.150 nan 0.000 0.473 96 G N -1.195 107.605 108.800 0.000 0.000 2.179 96 G HA2 -0.182 3.778 3.960 0.000 0.000 0.220 96 G HA3 -0.182 3.778 3.960 0.000 0.000 0.220 96 G C 0.222 175.127 174.900 0.008 0.000 0.990 96 G CA -0.049 45.053 45.100 0.004 0.000 0.646 96 G HN 0.554 nan 8.290 nan 0.000 0.517 97 R N 0.299 120.806 120.500 0.011 0.000 2.457 97 R HA 0.544 4.884 4.340 0.000 0.000 0.284 97 R C 0.033 176.349 176.300 0.026 0.000 1.024 97 R CA -0.773 55.338 56.100 0.019 0.000 1.025 97 R CB 0.954 31.268 30.300 0.025 0.000 1.063 97 R HN 0.202 nan 8.270 nan 0.000 0.493 98 R N 1.395 121.913 120.500 0.030 0.000 2.248 98 R HA 0.203 4.543 4.340 0.000 0.000 0.337 98 R C -0.419 175.916 176.300 0.059 0.000 1.085 98 R CA -0.276 55.847 56.100 0.037 0.000 0.934 98 R CB 0.657 30.974 30.300 0.029 0.000 1.034 98 R HN 0.231 nan 8.270 nan 0.000 0.465 99 V N 2.554 122.512 119.914 0.074 0.000 2.472 99 V HA 0.526 4.646 4.120 0.000 0.000 0.290 99 V C 0.171 176.340 176.094 0.125 0.000 1.037 99 V CA -0.652 61.723 62.300 0.125 0.000 0.908 99 V CB 1.621 33.520 31.823 0.126 0.000 0.985 99 V HN 0.841 nan 8.190 nan 0.000 0.454 100 A N 4.270 127.189 122.820 0.164 0.000 2.331 100 A HA 0.789 5.109 4.320 0.000 0.000 0.320 100 A C -0.854 176.857 177.584 0.212 0.000 1.138 100 A CA -0.596 51.529 52.037 0.147 0.000 0.790 100 A CB 1.817 20.885 19.000 0.113 0.000 1.206 100 A HN 0.898 nan 8.150 nan 0.000 0.470 101 V N 4.855 124.871 119.914 0.170 0.000 2.384 101 V HA 0.649 4.769 4.120 0.000 0.000 0.287 101 V C -0.181 176.009 176.094 0.160 0.000 1.020 101 V CA -0.314 62.097 62.300 0.185 0.000 0.850 101 V CB 1.324 33.222 31.823 0.125 0.000 0.987 101 V HN 1.282 nan 8.190 nan 0.000 0.436 102 V N 4.302 124.329 119.914 0.189 0.000 2.834 102 V HA 0.885 5.005 4.120 0.000 0.000 0.313 102 V C -0.019 176.176 176.094 0.169 0.000 1.060 102 V CA -0.205 62.198 62.300 0.171 0.000 0.989 102 V CB 1.879 33.814 31.823 0.186 0.000 1.041 102 V HN 0.863 nan 8.190 nan 0.000 0.459 103 S N 1.402 117.193 115.700 0.152 0.000 2.547 103 S HA 0.575 5.045 4.470 0.000 0.000 0.281 103 S C -0.533 174.156 174.600 0.148 0.000 1.118 103 S CA -0.317 57.977 58.200 0.158 0.000 0.947 103 S CB 1.718 65.008 63.200 0.151 0.000 1.053 103 S HN 1.597 nan 8.310 nan 0.000 0.482 104 V N 3.466 123.474 119.914 0.157 0.000 2.715 104 V HA 0.686 4.806 4.120 0.000 0.000 0.299 104 V C 0.931 177.116 176.094 0.151 0.000 1.054 104 V CA 1.450 63.823 62.300 0.122 0.000 1.077 104 V CB -0.035 31.816 31.823 0.046 0.000 0.972 104 V HN 1.447 nan 8.190 nan 0.000 0.484 105 G N 5.118 113.985 108.800 0.112 0.000 2.536 105 G HA2 -0.313 3.647 3.960 0.000 0.000 0.280 105 G HA3 -0.313 3.647 3.960 0.000 0.000 0.280 105 G C -0.163 174.802 174.900 0.109 0.000 1.152 105 G CA 0.690 45.859 45.100 0.115 0.000 0.970 105 G HN 1.470 nan 8.290 nan 0.000 0.549 106 D N 0.507 120.997 120.400 0.149 0.000 2.168 106 D HA 0.570 5.210 4.640 0.000 0.000 0.246 106 D C 1.390 177.799 176.300 0.183 0.000 1.050 106 D CA 0.734 54.816 54.000 0.136 0.000 0.857 106 D CB 1.056 41.919 40.800 0.105 0.000 1.169 106 D HN 0.821 nan 8.370 nan 0.000 0.453 107 G N 2.151 111.032 108.800 0.135 0.000 2.776 107 G HA2 0.041 4.001 3.960 0.000 0.000 0.209 107 G HA3 0.041 4.001 3.960 0.000 0.000 0.209 107 G C 0.974 175.949 174.900 0.123 0.000 1.145 107 G CA 0.243 45.421 45.100 0.130 0.000 0.791 107 G HN 0.539 nan 8.290 nan 0.000 0.530 108 G N -0.666 108.219 108.800 0.142 0.000 3.519 108 G HA2 0.344 4.304 3.960 0.000 0.000 0.269 108 G HA3 0.344 4.304 3.960 0.000 0.000 0.269 108 G C -0.374 174.627 174.900 0.168 0.000 1.028 108 G CA -0.498 44.672 45.100 0.118 0.000 0.809 108 G HN 0.234 nan 8.290 nan 0.000 0.521 109 F N 1.305 121.278 119.950 0.038 0.000 2.359 109 F HA 0.443 4.970 4.527 0.000 0.000 0.370 109 F C -0.125 175.779 175.800 0.174 0.000 1.077 109 F CA -1.156 56.868 58.000 0.041 0.000 1.136 109 F CB 0.328 39.422 39.000 0.157 0.000 1.387 109 F HN 0.235 nan 8.300 nan 0.000 0.468 110 Y N 1.148 121.366 120.300 -0.137 0.000 3.389 110 Y HA -0.282 4.268 4.550 0.000 0.000 0.213 110 Y C 0.479 176.398 175.900 0.031 0.000 1.272 110 Y CA 0.823 58.859 58.100 -0.106 0.000 1.444 110 Y CB -1.874 36.469 38.460 -0.195 0.000 1.445 110 Y HN 0.451 nan 8.280 nan 0.000 0.583 111 S N -0.175 115.618 115.700 0.156 0.000 2.509 111 S HA 0.548 5.018 4.470 0.000 0.000 0.297 111 S C 1.033 175.699 174.600 0.110 0.000 1.118 111 S CA -0.001 58.295 58.200 0.160 0.000 1.074 111 S CB 1.148 64.442 63.200 0.157 0.000 1.038 111 S HN 0.352 nan 8.310 nan 0.000 0.498 112 T N 1.796 116.417 114.554 0.113 0.000 3.144 112 T HA 0.298 4.649 4.350 0.000 0.000 0.249 112 T C 1.524 176.264 174.700 0.066 0.000 1.089 112 T CA 0.259 62.406 62.100 0.077 0.000 0.989 112 T CB -0.008 68.905 68.868 0.075 0.000 0.992 112 T HN 0.605 nan 8.240 nan 0.000 0.540 113 A N 1.813 124.681 122.820 0.081 0.000 2.014 113 A HA 0.054 4.374 4.320 0.000 0.000 0.218 113 A C 2.547 180.157 177.584 0.043 0.000 1.163 113 A CA 1.275 53.354 52.037 0.069 0.000 0.652 113 A CB -0.885 18.168 19.000 0.088 0.000 0.808 113 A HN 0.501 nan 8.150 nan 0.000 0.449 114 S N 0.328 116.052 115.700 0.041 0.000 2.374 114 S HA -0.178 4.292 4.470 0.000 0.000 0.227 114 S C 2.291 176.886 174.600 -0.007 0.000 1.037 114 S CA 1.332 59.542 58.200 0.017 0.000 1.024 114 S CB -0.515 62.693 63.200 0.013 0.000 0.861 114 S HN 0.830 nan 8.310 nan 0.000 0.456 115 A N 1.881 124.697 122.820 -0.007 0.000 1.883 115 A HA -0.114 4.206 4.320 0.000 0.000 0.217 115 A C 2.038 179.584 177.584 -0.063 0.000 1.186 115 A CA 1.399 53.416 52.037 -0.033 0.000 0.624 115 A CB -0.647 18.340 19.000 -0.021 0.000 0.822 115 A HN 0.420 nan 8.150 nan 0.000 0.444 116 I N -0.020 120.528 120.570 -0.037 0.000 2.202 116 I HA -0.185 3.985 4.170 0.000 0.000 0.242 116 I C 2.314 178.395 176.117 -0.060 0.000 1.091 116 I CA 1.145 62.419 61.300 -0.044 0.000 1.368 116 I CB -1.166 36.843 38.000 0.014 0.000 1.058 116 I HN 0.201 nan 8.210 nan 0.000 0.410 117 I N 1.483 122.040 120.570 -0.022 0.000 2.179 117 I HA -0.262 3.908 4.170 0.000 0.000 0.242 117 I C 2.614 178.700 176.117 -0.051 0.000 1.088 117 I CA 1.424 62.717 61.300 -0.013 0.000 1.357 117 I CB -1.522 36.481 38.000 0.007 0.000 1.051 117 I HN 0.375 nan 8.210 nan 0.000 0.409 118 E N 0.937 121.097 120.200 -0.065 0.000 2.058 118 E HA -0.220 4.130 4.350 0.000 0.000 0.194 118 E C 2.337 178.855 176.600 -0.136 0.000 0.997 118 E CA 1.264 57.617 56.400 -0.079 0.000 0.801 118 E CB -0.596 29.065 29.700 -0.065 0.000 0.746 118 E HN 0.334 nan 8.360 nan 0.000 0.450 119 R N 0.561 120.929 120.500 -0.220 0.000 2.091 119 R HA -0.129 4.211 4.340 0.000 0.000 0.238 119 R C 2.520 178.504 176.300 -0.526 0.000 1.136 119 R CA 1.426 57.281 56.100 -0.408 0.000 0.959 119 R CB -0.547 29.404 30.300 -0.583 0.000 0.856 119 R HN 0.361 nan 8.270 nan 0.000 0.437 120 A N 1.000 123.594 122.820 -0.377 0.000 1.858 120 A HA -0.206 4.114 4.320 0.000 0.000 0.216 120 A C 2.128 179.718 177.584 0.010 0.000 1.190 120 A CA 1.472 53.481 52.037 -0.047 0.000 0.617 120 A CB -0.532 18.555 19.000 0.145 0.000 0.827 120 A HN 0.246 nan 8.150 nan 0.000 0.443 121 R N -0.864 119.622 120.500 -0.023 0.000 2.148 121 R HA -0.082 4.258 4.340 0.000 0.000 0.227 121 R C 2.208 178.496 176.300 -0.020 0.000 1.103 121 R CA 1.238 57.335 56.100 -0.006 0.000 0.983 121 R CB -0.189 30.105 30.300 -0.009 0.000 0.874 121 R HN 0.420 nan 8.270 nan 0.000 0.451 122 R N 0.473 120.936 120.500 -0.061 0.000 2.249 122 R HA -0.119 4.221 4.340 0.000 0.000 0.230 122 R C 0.356 176.638 176.300 -0.029 0.000 1.121 122 R CA 1.580 57.644 56.100 -0.061 0.000 0.997 122 R CB -0.167 30.069 30.300 -0.107 0.000 0.867 122 R HN 0.273 nan 8.270 nan 0.000 0.465 123 D N -3.294 117.106 120.400 -0.001 0.000 2.595 123 D HA 0.205 4.846 4.640 0.000 0.000 0.268 123 D C 0.988 177.318 176.300 0.051 0.000 1.181 123 D CA -0.046 53.986 54.000 0.054 0.000 1.085 123 D CB 0.654 41.543 40.800 0.149 0.000 1.186 123 D HN -0.048 nan 8.370 nan 0.000 0.621 124 G N -0.482 108.352 108.800 0.057 0.000 2.848 124 G HA2 0.108 4.068 3.960 0.000 0.000 0.208 124 G HA3 0.108 4.068 3.960 0.000 0.000 0.208 124 G C 0.708 175.633 174.900 0.042 0.000 1.152 124 G CA 0.009 45.132 45.100 0.039 0.000 0.789 124 G HN 0.339 nan 8.290 nan 0.000 0.531 125 L N 0.514 121.776 121.223 0.064 0.000 2.439 125 L HA 0.161 4.501 4.340 0.000 0.000 0.269 125 L C -0.175 176.723 176.870 0.047 0.000 1.179 125 L CA -0.434 54.444 54.840 0.064 0.000 0.828 125 L CB 0.672 42.796 42.059 0.107 0.000 1.106 125 L HN -0.008 nan 8.230 nan 0.000 0.467 126 D N 1.178 121.600 120.400 0.037 0.000 2.346 126 D HA 0.178 4.818 4.640 0.000 0.000 0.260 126 D C -0.749 175.573 176.300 0.036 0.000 1.252 126 D CA 0.293 54.311 54.000 0.030 0.000 0.895 126 D CB 0.509 41.324 40.800 0.024 0.000 1.097 126 D HN 0.346 nan 8.370 nan 0.000 0.489 127 C N 2.994 122.314 119.300 0.034 0.000 2.712 127 C HA 0.824 5.285 4.460 0.000 0.000 0.308 127 C C -0.645 174.361 174.990 0.028 0.000 1.201 127 C CA -0.324 58.716 59.018 0.036 0.000 1.554 127 C CB 0.541 28.305 27.740 0.040 0.000 2.117 127 C HN 0.754 nan 8.230 nan 0.000 0.480 128 S N 4.114 119.832 115.700 0.029 0.000 2.607 128 S HA 0.792 5.262 4.470 0.000 0.000 0.273 128 S C -1.251 173.367 174.600 0.029 0.000 1.148 128 S CA -0.788 57.427 58.200 0.024 0.000 0.833 128 S CB 1.379 64.591 63.200 0.020 0.000 1.130 128 S HN 0.723 nan 8.310 nan 0.000 0.470 129 M N 1.775 121.391 119.600 0.026 0.000 2.243 129 M HA 0.419 4.899 4.480 0.000 0.000 0.324 129 M C -1.011 175.304 176.300 0.025 0.000 1.031 129 M CA -0.341 54.978 55.300 0.031 0.000 0.949 129 M CB 2.282 34.902 32.600 0.033 0.000 1.615 129 M HN 0.695 nan 8.290 nan 0.000 0.430 130 T N 4.622 119.192 114.554 0.026 0.000 2.749 130 T HA 0.465 4.815 4.350 0.000 0.000 0.287 130 T C -2.366 172.347 174.700 0.021 0.000 0.970 130 T CA -1.201 60.909 62.100 0.016 0.000 0.980 130 T CB 0.825 69.699 68.868 0.009 0.000 0.924 130 T HN 0.394 nan 8.240 nan 0.000 0.456 131 P HA 0.461 nan 4.420 nan 0.000 0.274 131 P C -0.105 177.199 177.300 0.006 0.000 1.246 131 P CA -0.213 62.895 63.100 0.013 0.000 0.795 131 P CB 0.974 32.674 31.700 -0.001 0.000 1.006 132 G N 0.110 108.914 108.800 0.005 0.000 2.725 132 G HA2 0.582 4.543 3.960 0.000 0.000 0.288 132 G HA3 0.582 4.543 3.960 0.000 0.000 0.288 132 G C -1.023 173.855 174.900 -0.037 0.000 1.399 132 G CA -0.986 44.113 45.100 -0.003 0.000 0.859 132 G HN 0.402 nan 8.290 nan 0.000 0.479 133 I N 1.891 122.430 120.570 -0.051 0.000 2.396 133 I HA 0.193 4.363 4.170 0.000 0.000 0.289 133 I C -2.011 174.038 176.117 -0.114 0.000 1.056 133 I CA -1.501 59.733 61.300 -0.110 0.000 1.365 133 I CB 1.659 39.596 38.000 -0.105 0.000 1.407 133 I HN 0.106 nan 8.210 nan 0.000 0.509 134 P HA -0.008 nan 4.420 nan 0.000 0.269 134 P C 0.364 177.596 177.300 -0.113 0.000 1.215 134 P CA 0.031 63.047 63.100 -0.139 0.000 0.780 134 P CB 0.855 32.303 31.700 -0.420 0.000 0.898 135 A N 3.226 126.092 122.820 0.076 0.000 1.940 135 A HA -0.215 4.106 4.320 0.000 0.000 0.219 135 A C 1.833 179.450 177.584 0.054 0.000 1.176 135 A CA 1.873 53.950 52.037 0.066 0.000 0.631 135 A CB -1.770 17.313 19.000 0.138 0.000 0.814 135 A HN 0.728 nan 8.150 nan 0.000 0.446 136 F N -0.233 119.754 119.950 0.061 0.000 2.216 136 F HA -0.139 4.389 4.527 0.000 0.000 0.300 136 F C 1.688 177.494 175.800 0.010 0.000 1.085 136 F CA 0.924 58.950 58.000 0.044 0.000 1.326 136 F CB -0.475 38.578 39.000 0.088 0.000 1.027 136 F HN 0.101 nan 8.300 nan 0.000 0.497 137 I N 1.809 121.868 120.570 -0.852 0.000 2.202 137 I HA -0.208 3.963 4.170 0.000 0.000 0.242 137 I C 2.889 178.851 176.117 -0.258 0.000 1.091 137 I CA 1.387 62.314 61.300 -0.623 0.000 1.368 137 I CB -1.937 35.642 38.000 -0.702 0.000 1.058 137 I HN 0.362 nan 8.210 nan 0.000 0.410 138 A N 0.901 123.604 122.820 -0.195 0.000 1.933 138 A HA -0.132 4.188 4.320 0.000 0.000 0.218 138 A C 2.579 180.125 177.584 -0.064 0.000 1.175 138 A CA 1.976 53.950 52.037 -0.104 0.000 0.628 138 A CB -0.761 18.195 19.000 -0.073 0.000 0.814 138 A HN 0.422 nan 8.150 nan 0.000 0.444 139 A N -0.408 122.388 122.820 -0.040 0.000 1.883 139 A HA 0.073 4.393 4.320 0.000 0.000 0.217 139 A C 2.436 180.016 177.584 -0.006 0.000 1.186 139 A CA 2.068 54.098 52.037 -0.010 0.000 0.624 139 A CB -1.443 17.574 19.000 0.028 0.000 0.822 139 A HN 0.742 nan 8.150 nan 0.000 0.444 140 G N -1.022 107.780 108.800 0.004 0.000 2.421 140 G HA2 -0.147 3.813 3.960 0.000 0.000 0.216 140 G HA3 -0.147 3.813 3.960 0.000 0.000 0.216 140 G C 1.851 176.742 174.900 -0.016 0.000 1.171 140 G CA 1.294 46.403 45.100 0.014 0.000 0.775 140 G HN 0.479 nan 8.290 nan 0.000 0.543 141 S N 0.893 116.570 115.700 -0.039 0.000 2.368 141 S HA -0.015 4.455 4.470 0.000 0.000 0.225 141 S C 2.779 177.358 174.600 -0.036 0.000 1.030 141 S CA 1.206 59.381 58.200 -0.042 0.000 0.999 141 S CB -0.356 62.811 63.200 -0.055 0.000 0.844 141 S HN 0.587 nan 8.310 nan 0.000 0.459 142 A N 1.189 123.986 122.820 -0.038 0.000 1.933 142 A HA 0.114 4.434 4.320 0.000 0.000 0.218 142 A C 2.169 179.728 177.584 -0.041 0.000 1.175 142 A CA 1.651 53.665 52.037 -0.038 0.000 0.628 142 A CB -0.772 18.203 19.000 -0.041 0.000 0.814 142 A HN 0.524 nan 8.150 nan 0.000 0.444 143 A N -1.780 121.017 122.820 -0.038 0.000 2.238 143 A HA 0.411 4.732 4.320 0.000 0.000 0.208 143 A C 1.747 179.313 177.584 -0.030 0.000 1.177 143 A CA 1.154 53.167 52.037 -0.040 0.000 0.804 143 A CB -0.969 18.011 19.000 -0.034 0.000 0.823 143 A HN 1.914 nan 8.150 nan 0.000 0.482 144 G N -0.505 108.280 108.800 -0.025 0.000 2.176 144 G HA2 -0.265 3.695 3.960 0.000 0.000 0.252 144 G HA3 -0.265 3.695 3.960 0.000 0.000 0.252 144 G C 0.060 174.952 174.900 -0.013 0.000 1.024 144 G CA 0.770 45.858 45.100 -0.021 0.000 0.755 144 G HN 1.266 nan 8.290 nan 0.000 0.507 145 M N -1.437 118.160 119.600 -0.005 0.000 2.591 145 M HA 0.856 5.337 4.480 0.000 0.000 0.306 145 M C -2.826 173.477 176.300 0.006 0.000 1.190 145 M CA -2.575 52.732 55.300 0.011 0.000 0.889 145 M CB 2.332 34.954 32.600 0.036 0.000 1.728 145 M HN -0.062 nan 8.290 nan 0.000 0.458 146 P HA 0.320 nan 4.420 nan 0.000 0.281 146 P C -0.388 176.904 177.300 -0.013 0.000 1.249 146 P CA -0.545 62.526 63.100 -0.048 0.000 0.810 146 P CB 1.724 33.344 31.700 -0.132 0.000 1.008 147 L N 0.545 121.777 121.223 0.016 0.000 2.416 147 L HA 0.307 4.647 4.340 0.000 0.000 0.216 147 L C 1.006 177.930 176.870 0.091 0.000 1.098 147 L CA 0.633 55.539 54.840 0.110 0.000 0.840 147 L CB -0.029 42.136 42.059 0.177 0.000 0.981 147 L HN 0.487 nan 8.230 nan 0.000 0.462 148 A N 0.189 122.982 122.820 -0.046 0.000 2.540 148 A HA 0.713 5.033 4.320 0.000 0.000 0.297 148 A C -1.412 176.094 177.584 -0.131 0.000 1.056 148 A CA -0.408 51.604 52.037 -0.041 0.000 0.700 148 A CB 1.130 20.162 19.000 0.053 0.000 1.280 148 A HN 0.001 nan 8.150 nan 0.000 0.398 149 L N 2.151 123.295 121.223 -0.131 0.000 2.401 149 L HA 0.534 4.874 4.340 0.000 0.000 0.266 149 L C 0.254 177.121 176.870 -0.005 0.000 0.991 149 L CA -1.046 53.740 54.840 -0.089 0.000 0.818 149 L CB 2.174 44.151 42.059 -0.138 0.000 1.321 149 L HN 1.022 nan 8.230 nan 0.000 0.413 150 Q N 1.446 121.246 119.800 -0.000 0.000 2.536 150 Q HA -0.296 4.044 4.340 0.000 0.000 0.188 150 Q C 0.260 176.281 176.000 0.035 0.000 1.314 150 Q CA 0.908 56.721 55.803 0.017 0.000 0.725 150 Q CB -0.852 27.894 28.738 0.014 0.000 0.843 150 Q HN 0.846 nan 8.270 nan 0.000 0.315 151 S N -0.049 115.673 115.700 0.038 0.000 2.488 151 S HA -0.124 4.346 4.470 0.000 0.000 0.258 151 S C -0.083 174.555 174.600 0.064 0.000 1.281 151 S CA 1.155 59.383 58.200 0.046 0.000 1.334 151 S CB -0.536 62.688 63.200 0.040 0.000 1.647 151 S HN 0.907 nan 8.310 nan 0.000 0.635 152 D N 2.344 122.795 120.400 0.084 0.000 2.400 152 D HA 0.377 5.017 4.640 0.000 0.000 0.238 152 D C 0.581 176.944 176.300 0.105 0.000 1.157 152 D CA 0.848 54.919 54.000 0.118 0.000 0.889 152 D CB 0.696 41.600 40.800 0.174 0.000 1.199 152 D HN 0.522 nan 8.370 nan 0.000 0.436 153 S N -0.506 115.265 115.700 0.118 0.000 2.608 153 S HA 0.676 5.146 4.470 0.000 0.000 0.291 153 S C -0.406 174.273 174.600 0.132 0.000 1.146 153 S CA -0.875 57.400 58.200 0.124 0.000 1.043 153 S CB 1.579 64.869 63.200 0.151 0.000 1.037 153 S HN 0.157 nan 8.310 nan 0.000 0.520 154 V N 2.394 122.371 119.914 0.105 0.000 2.487 154 V HA 0.521 4.641 4.120 0.000 0.000 0.298 154 V C -0.939 175.161 176.094 0.010 0.000 1.028 154 V CA -0.682 61.661 62.300 0.072 0.000 0.860 154 V CB 1.288 33.161 31.823 0.083 0.000 0.991 154 V HN 0.866 nan 8.190 nan 0.000 0.427 155 L N 6.516 127.710 121.223 -0.048 0.000 2.305 155 L HA 0.707 5.047 4.340 0.000 0.000 0.284 155 L C -0.531 176.246 176.870 -0.155 0.000 1.013 155 L CA -0.031 54.723 54.840 -0.143 0.000 0.819 155 L CB 1.774 43.643 42.059 -0.316 0.000 1.227 155 L HN 0.454 nan 8.230 nan 0.000 0.417 156 V N 6.618 126.449 119.914 -0.138 0.000 2.370 156 V HA 0.474 4.594 4.120 0.000 0.000 0.283 156 V C 0.099 176.127 176.094 -0.111 0.000 1.023 156 V CA -0.511 61.699 62.300 -0.150 0.000 0.857 156 V CB 1.340 33.108 31.823 -0.091 0.000 0.985 156 V HN 0.621 nan 8.190 nan 0.000 0.443 157 L N 3.945 125.075 121.223 -0.155 0.000 2.322 157 L HA 0.988 5.328 4.340 0.000 0.000 0.269 157 L C 0.122 176.844 176.870 -0.246 0.000 1.012 157 L CA -0.571 54.175 54.840 -0.157 0.000 0.815 157 L CB 1.948 43.911 42.059 -0.159 0.000 1.295 157 L HN 0.724 nan 8.230 nan 0.000 0.438 158 A N 0.754 123.419 122.820 -0.258 0.000 2.515 158 A HA 0.501 4.821 4.320 0.000 0.000 0.298 158 A C -0.548 176.909 177.584 -0.212 0.000 1.059 158 A CA -0.402 51.419 52.037 -0.360 0.000 0.698 158 A CB 1.702 20.238 19.000 -0.774 0.000 1.289 158 A HN 0.766 nan 8.150 nan 0.000 0.404 159 Q N 0.170 119.856 119.800 -0.189 0.000 2.423 159 Q HA -0.205 4.136 4.340 0.000 0.000 0.332 159 Q C 0.127 176.070 176.000 -0.095 0.000 1.355 159 Q CA 0.925 56.660 55.803 -0.114 0.000 0.947 159 Q CB -1.347 27.345 28.738 -0.077 0.000 1.189 159 Q HN 0.857 nan 8.270 nan 0.000 0.418 160 I N -3.263 117.240 120.570 -0.112 0.000 2.692 160 I HA 0.031 4.202 4.170 0.000 0.000 0.284 160 I C 1.033 177.101 176.117 -0.082 0.000 1.159 160 I CA -0.022 61.216 61.300 -0.102 0.000 1.423 160 I CB 0.742 38.664 38.000 -0.129 0.000 1.380 160 I HN 0.053 nan 8.210 nan 0.000 0.580 161 D N 3.947 124.307 120.400 -0.067 0.000 2.224 161 D HA -0.066 4.574 4.640 0.000 0.000 0.205 161 D C 0.342 176.610 176.300 -0.052 0.000 0.965 161 D CA 1.206 55.175 54.000 -0.052 0.000 0.852 161 D CB 0.469 41.245 40.800 -0.041 0.000 0.947 161 D HN 0.865 nan 8.370 nan 0.000 0.494 162 E N -0.840 119.322 120.200 -0.064 0.000 2.407 162 E HA 0.118 4.468 4.350 0.000 0.000 0.279 162 E C 0.656 177.200 176.600 -0.093 0.000 1.012 162 E CA -0.696 55.664 56.400 -0.066 0.000 0.800 162 E CB 0.937 30.609 29.700 -0.047 0.000 1.276 162 E HN -0.282 nan 8.360 nan 0.000 0.452 163 I N 1.776 122.284 120.570 -0.103 0.000 2.315 163 I HA -0.203 3.967 4.170 0.000 0.000 0.251 163 I C 1.858 177.882 176.117 -0.156 0.000 1.125 163 I CA 2.450 63.654 61.300 -0.160 0.000 1.392 163 I CB -1.022 36.893 38.000 -0.141 0.000 1.065 163 I HN 0.928 nan 8.210 nan 0.000 0.424 164 G N 0.650 109.398 108.800 -0.087 0.000 2.547 164 G HA2 -0.316 3.644 3.960 0.000 0.000 0.221 164 G HA3 -0.316 3.644 3.960 0.000 0.000 0.221 164 G C 1.455 176.310 174.900 -0.074 0.000 1.140 164 G CA 0.666 45.731 45.100 -0.059 0.000 0.760 164 G HN 0.411 nan 8.290 nan 0.000 0.583 165 E N -0.181 119.965 120.200 -0.091 0.000 2.086 165 E HA -0.214 4.136 4.350 0.000 0.000 0.205 165 E C 2.472 178.999 176.600 -0.121 0.000 1.027 165 E CA 1.493 57.836 56.400 -0.096 0.000 0.830 165 E CB -0.466 29.169 29.700 -0.109 0.000 0.751 165 E HN 0.432 nan 8.360 nan 0.000 0.456 166 L N 1.489 122.594 121.223 -0.196 0.000 2.027 166 L HA -0.134 4.206 4.340 0.000 0.000 0.206 166 L C 2.049 178.814 176.870 -0.175 0.000 1.074 166 L CA 1.838 56.523 54.840 -0.258 0.000 0.745 166 L CB -0.546 41.221 42.059 -0.488 0.000 0.898 166 L HN 0.047 nan 8.230 nan 0.000 0.433 167 E N -0.420 119.699 120.200 -0.135 0.000 2.033 167 E HA -0.302 4.048 4.350 0.000 0.000 0.199 167 E C 2.310 178.930 176.600 0.035 0.000 1.011 167 E CA 1.885 58.299 56.400 0.024 0.000 0.815 167 E CB -0.237 29.506 29.700 0.072 0.000 0.755 167 E HN 0.422 nan 8.360 nan 0.000 0.451 168 R N 0.185 120.691 120.500 0.011 0.000 2.103 168 R HA -0.168 4.172 4.340 0.000 0.000 0.242 168 R C 2.321 178.658 176.300 0.062 0.000 1.142 168 R CA 1.340 57.458 56.100 0.030 0.000 0.960 168 R CB -0.321 29.986 30.300 0.013 0.000 0.858 168 R HN 0.167 nan 8.270 nan 0.000 0.439 169 A N 0.578 123.422 122.820 0.041 0.000 1.930 169 A HA -0.091 4.229 4.320 0.000 0.000 0.217 169 A C 2.064 179.754 177.584 0.176 0.000 1.175 169 A CA 1.017 53.114 52.037 0.099 0.000 0.627 169 A CB -0.376 18.592 19.000 -0.052 0.000 0.815 169 A HN 0.217 nan 8.150 nan 0.000 0.443 170 L N 0.287 121.563 121.223 0.089 0.000 2.376 170 L HA -0.104 4.236 4.340 0.000 0.000 0.219 170 L C 2.407 179.362 176.870 0.141 0.000 1.133 170 L CA 0.968 55.874 54.840 0.110 0.000 0.816 170 L CB -0.193 41.904 42.059 0.063 0.000 0.933 170 L HN 0.464 nan 8.230 nan 0.000 0.449 171 V N -4.381 115.603 119.914 0.117 0.000 2.871 171 V HA -0.073 4.047 4.120 0.000 0.000 0.256 171 V C 1.907 178.025 176.094 0.039 0.000 1.082 171 V CA 1.678 64.030 62.300 0.085 0.000 1.105 171 V CB -0.783 31.081 31.823 0.068 0.000 0.713 171 V HN 0.541 nan 8.190 nan 0.000 0.473 172 T N -2.937 111.630 114.554 0.022 0.000 3.040 172 T HA 0.345 4.695 4.350 0.000 0.000 0.266 172 T C 0.133 174.576 174.700 -0.428 0.000 1.005 172 T CA 0.019 62.017 62.100 -0.170 0.000 0.906 172 T CB -0.288 68.461 68.868 -0.198 0.000 1.082 172 T HN 0.647 nan 8.240 nan 0.000 0.531 173 H N -0.422 118.668 119.070 0.034 0.000 2.856 173 H HA 0.654 5.210 4.556 0.000 0.000 0.355 173 H C 0.620 175.977 175.328 0.048 0.000 1.079 173 H CA -0.582 55.487 56.048 0.035 0.000 1.240 173 H CB 2.260 32.035 29.762 0.022 0.000 1.701 173 H HN -0.029 nan 8.280 nan 0.000 0.527 174 S N 1.165 116.956 115.700 0.152 0.000 2.439 174 S HA 0.043 4.513 4.470 0.000 0.000 0.224 174 S C 0.446 175.115 174.600 0.115 0.000 1.029 174 S CA 0.661 58.928 58.200 0.111 0.000 0.946 174 S CB 0.343 63.579 63.200 0.059 0.000 0.797 174 S HN 0.641 nan 8.310 nan 0.000 0.504 175 T N 2.038 116.670 114.554 0.131 0.000 2.772 175 T HA 0.597 4.947 4.350 0.000 0.000 0.288 175 T C -1.060 173.689 174.700 0.083 0.000 0.994 175 T CA -0.349 61.828 62.100 0.127 0.000 0.951 175 T CB 1.547 70.519 68.868 0.174 0.000 0.933 175 T HN -0.065 nan 8.240 nan 0.000 0.447 176 V N 4.379 124.323 119.914 0.051 0.000 2.487 176 V HA 0.477 4.597 4.120 0.000 0.000 0.298 176 V C -0.128 175.947 176.094 -0.031 0.000 1.028 176 V CA -0.823 61.463 62.300 -0.023 0.000 0.860 176 V CB 1.927 33.721 31.823 -0.048 0.000 0.991 176 V HN 0.657 nan 8.190 nan 0.000 0.427 177 V N 5.433 125.293 119.914 -0.089 0.000 2.472 177 V HA 0.559 4.679 4.120 0.000 0.000 0.290 177 V C -0.229 175.789 176.094 -0.126 0.000 1.037 177 V CA -0.514 61.729 62.300 -0.095 0.000 0.908 177 V CB 2.012 33.702 31.823 -0.222 0.000 0.985 177 V HN 0.615 nan 8.190 nan 0.000 0.454 178 V N 5.829 125.683 119.914 -0.100 0.000 2.444 178 V HA 0.396 4.516 4.120 0.000 0.000 0.294 178 V C 0.226 176.234 176.094 -0.144 0.000 1.022 178 V CA -0.244 61.971 62.300 -0.142 0.000 0.850 178 V CB 1.515 33.252 31.823 -0.144 0.000 0.992 178 V HN 0.870 nan 8.190 nan 0.000 0.426 179 M N 2.572 122.036 119.600 -0.225 0.000 2.473 179 M HA 0.287 4.768 4.480 0.000 0.000 0.230 179 M C 0.541 176.664 176.300 -0.294 0.000 1.226 179 M CA 0.758 55.902 55.300 -0.260 0.000 1.235 179 M CB 0.180 32.562 32.600 -0.363 0.000 1.162 179 M HN 0.374 nan 8.290 nan 0.000 0.486 180 K N 3.352 123.553 120.400 -0.331 0.000 2.110 180 K HA 0.203 4.523 4.320 0.000 0.000 0.260 180 K C -0.789 175.700 176.600 -0.186 0.000 1.126 180 K CA -0.021 56.079 56.287 -0.311 0.000 1.005 180 K CB -0.642 31.732 32.500 -0.210 0.000 1.336 180 K HN 0.343 nan 8.250 nan 0.000 0.369 181 L N -0.252 120.871 121.223 -0.167 0.000 2.287 181 L HA 0.405 4.745 4.340 0.000 0.000 0.280 181 L C -0.196 176.654 176.870 -0.033 0.000 1.055 181 L CA 0.088 54.878 54.840 -0.083 0.000 0.863 181 L CB 0.987 43.019 42.059 -0.045 0.000 1.245 181 L HN 0.361 nan 8.230 nan 0.000 0.432 182 S N 0.693 116.380 115.700 -0.022 0.000 1.913 182 S HA -0.102 4.368 4.470 0.000 0.000 0.231 182 S C 1.236 175.834 174.600 -0.004 0.000 0.854 182 S CA 0.462 58.669 58.200 0.012 0.000 1.513 182 S CB 0.233 63.470 63.200 0.063 0.000 1.020 182 S HN 0.792 nan 8.310 nan 0.000 0.455 183 T N 0.787 115.327 114.554 -0.022 0.000 2.915 183 T HA 0.089 4.439 4.350 0.000 0.000 0.269 183 T C 1.105 175.779 174.700 -0.044 0.000 1.071 183 T CA 1.747 63.827 62.100 -0.033 0.000 1.132 183 T CB -0.023 68.816 68.868 -0.047 0.000 0.878 183 T HN 0.192 nan 8.240 nan 0.000 0.479 184 V N 1.549 121.432 119.914 -0.051 0.000 3.330 184 V HA 0.320 4.440 4.120 0.000 0.000 0.309 184 V C 2.013 178.079 176.094 -0.047 0.000 1.481 184 V CA 0.097 62.358 62.300 -0.065 0.000 1.068 184 V CB -0.220 31.539 31.823 -0.107 0.000 0.935 184 V HN 0.551 nan 8.190 nan 0.000 0.453 185 R N -0.323 120.160 120.500 -0.027 0.000 2.127 185 R HA -0.154 4.186 4.340 0.000 0.000 0.238 185 R C 1.063 177.352 176.300 -0.019 0.000 1.134 185 R CA 2.162 58.253 56.100 -0.014 0.000 0.975 185 R CB -0.530 29.772 30.300 0.002 0.000 0.865 185 R HN 0.414 nan 8.270 nan 0.000 0.447 186 D N 0.472 120.861 120.400 -0.019 0.000 2.347 186 D HA -0.062 4.578 4.640 0.000 0.000 0.215 186 D C 0.864 177.157 176.300 -0.012 0.000 0.976 186 D CA 0.808 54.799 54.000 -0.016 0.000 0.884 186 D CB 0.140 40.932 40.800 -0.013 0.000 0.915 186 D HN 0.338 nan 8.370 nan 0.000 0.526 187 E N -0.251 119.941 120.200 -0.013 0.000 2.481 187 E HA 0.109 4.459 4.350 0.000 0.000 0.198 187 E C 1.546 178.168 176.600 0.036 0.000 1.027 187 E CA -0.186 56.216 56.400 0.003 0.000 0.900 187 E CB 0.231 29.922 29.700 -0.015 0.000 0.993 187 E HN 0.057 nan 8.360 nan 0.000 0.482 188 L N -0.316 120.918 121.223 0.017 0.000 2.017 188 L HA -0.133 4.207 4.340 0.000 0.000 0.208 188 L C 1.837 178.746 176.870 0.065 0.000 1.073 188 L CA 1.458 56.327 54.840 0.049 0.000 0.745 188 L CB -0.299 41.751 42.059 -0.015 0.000 0.894 188 L HN 0.035 nan 8.230 nan 0.000 0.432 189 V N -1.336 118.577 119.914 -0.003 0.000 2.453 189 V HA -0.213 3.907 4.120 0.000 0.000 0.247 189 V C 2.550 178.632 176.094 -0.020 0.000 1.048 189 V CA 1.634 63.913 62.300 -0.035 0.000 1.049 189 V CB -0.409 31.390 31.823 -0.040 0.000 0.672 189 V HN 0.454 nan 8.190 nan 0.000 0.457 190 S N 0.069 115.780 115.700 0.018 0.000 2.359 190 S HA -0.246 4.224 4.470 0.000 0.000 0.224 190 S C 1.802 176.429 174.600 0.044 0.000 1.035 190 S CA 2.236 60.452 58.200 0.027 0.000 1.018 190 S CB -0.502 62.723 63.200 0.041 0.000 0.876 190 S HN 0.684 nan 8.310 nan 0.000 0.448 191 F N 2.043 121.966 119.950 -0.045 0.000 2.102 191 F HA -0.096 4.431 4.527 -0.000 0.000 0.298 191 F C 1.814 177.604 175.800 -0.016 0.000 1.105 191 F CA 1.342 59.319 58.000 -0.038 0.000 1.239 191 F CB -0.315 38.642 39.000 -0.072 0.000 0.991 191 F HN 0.085 nan 8.300 nan 0.000 0.474 192 L N 0.270 121.205 121.223 -0.480 0.000 2.141 192 L HA -0.163 4.177 4.340 0.000 0.000 0.209 192 L C 2.607 179.289 176.870 -0.314 0.000 1.094 192 L CA 1.373 55.863 54.840 -0.583 0.000 0.763 192 L CB -0.787 40.993 42.059 -0.465 0.000 0.908 192 L HN 0.259 nan 8.230 nan 0.000 0.437 193 E N 1.038 121.126 120.200 -0.187 0.000 2.150 193 E HA -0.220 4.130 4.350 0.000 0.000 0.193 193 E C 2.248 178.782 176.600 -0.110 0.000 0.985 193 E CA 1.107 57.442 56.400 -0.108 0.000 0.814 193 E CB 0.172 29.835 29.700 -0.061 0.000 0.752 193 E HN 0.556 nan 8.360 nan 0.000 0.466 194 R N -0.717 119.709 120.500 -0.124 0.000 2.161 194 R HA -0.106 4.234 4.340 0.000 0.000 0.213 194 R C 2.284 178.536 176.300 -0.079 0.000 1.055 194 R CA 0.890 56.944 56.100 -0.077 0.000 0.996 194 R CB -0.869 29.420 30.300 -0.019 0.000 0.901 194 R HN 0.102 nan 8.270 nan 0.000 0.456 195 Y N 2.318 122.395 120.300 -0.371 0.000 2.145 195 Y HA -0.004 4.546 4.550 -0.000 0.000 0.286 195 Y C 1.395 177.188 175.900 -0.179 0.000 1.145 195 Y CA 1.164 59.060 58.100 -0.340 0.000 1.148 195 Y CB -0.487 37.546 38.460 -0.713 0.000 0.981 195 Y HN 0.345 nan 8.280 nan 0.000 0.507 196 A N 0.448 123.111 122.820 -0.262 0.000 2.783 196 A HA -0.279 4.041 4.320 0.000 0.000 0.292 196 A C 0.410 177.781 177.584 -0.355 0.000 1.495 196 A CA 1.514 53.413 52.037 -0.230 0.000 0.787 196 A CB -2.114 16.798 19.000 -0.147 0.000 1.017 196 A HN 0.549 nan 8.150 nan 0.000 0.516 197 K N -1.282 118.751 120.400 -0.611 0.000 2.409 197 K HA 0.629 4.949 4.320 0.000 0.000 0.252 197 K C -2.972 173.559 176.600 -0.114 0.000 1.036 197 K CA -2.394 53.540 56.287 -0.588 0.000 0.871 197 K CB 1.427 33.238 32.500 -1.147 0.000 1.374 197 K HN 0.046 nan 8.250 nan 0.000 0.459 198 P HA 0.080 nan 4.420 nan 0.000 0.269 198 P C -1.198 176.313 177.300 0.352 0.000 1.209 198 P CA 0.078 63.242 63.100 0.106 0.000 0.776 198 P CB 0.195 31.911 31.700 0.027 0.000 0.876 199 F N 0.932 120.983 119.950 0.168 0.000 2.693 199 F HA 0.668 5.195 4.527 0.000 0.000 0.309 199 F C -2.405 173.487 175.800 0.152 0.000 1.129 199 F CA -1.515 56.608 58.000 0.205 0.000 0.948 199 F CB 0.883 40.039 39.000 0.260 0.000 1.315 199 F HN 0.118 nan 8.300 nan 0.000 0.447 200 L N 3.460 124.850 121.223 0.278 0.000 2.349 200 L HA 0.530 4.870 4.340 0.000 0.000 0.278 200 L C -1.782 175.341 176.870 0.420 0.000 0.996 200 L CA -0.778 54.160 54.840 0.163 0.000 0.825 200 L CB 1.352 43.467 42.059 0.093 0.000 1.243 200 L HN 0.746 nan 8.230 nan 0.000 0.412 201 Y N 4.904 125.409 120.300 0.343 0.000 2.326 201 Y HA 0.718 5.268 4.550 -0.000 0.000 0.337 201 Y C -0.436 175.563 175.900 0.165 0.000 1.023 201 Y CA -0.440 57.842 58.100 0.304 0.000 1.143 201 Y CB 1.312 40.008 38.460 0.392 0.000 1.183 201 Y HN 0.767 nan 8.280 nan 0.000 0.485 202 A N 6.341 128.852 122.820 -0.515 0.000 2.357 202 A HA 0.472 4.792 4.320 0.000 0.000 0.295 202 A C -1.186 176.117 177.584 -0.469 0.000 1.121 202 A CA -0.729 51.093 52.037 -0.358 0.000 0.742 202 A CB 0.745 19.665 19.000 -0.133 0.000 1.181 202 A HN 0.797 nan 8.150 nan 0.000 0.454 203 E N 2.298 122.338 120.200 -0.266 0.000 2.176 203 E HA 0.431 4.781 4.350 0.000 0.000 0.267 203 E C -0.680 175.953 176.600 0.056 0.000 0.893 203 E CA -0.694 55.662 56.400 -0.073 0.000 0.761 203 E CB 0.568 30.370 29.700 0.171 0.000 1.133 203 E HN 0.553 nan 8.360 nan 0.000 0.409 204 K N 1.602 122.051 120.400 0.082 0.000 3.278 204 K HA -0.146 4.175 4.320 0.000 0.000 0.270 204 K C -0.502 176.114 176.600 0.025 0.000 0.955 204 K CA 0.318 56.647 56.287 0.070 0.000 0.723 204 K CB -1.653 30.902 32.500 0.092 0.000 1.382 204 K HN 0.316 nan 8.250 nan 0.000 0.461 205 V N 0.763 120.681 119.914 0.007 0.000 2.475 205 V HA 0.075 4.195 4.120 0.000 0.000 0.292 205 V C 1.763 177.845 176.094 -0.020 0.000 1.003 205 V CA 1.600 63.894 62.300 -0.010 0.000 1.120 205 V CB 0.652 32.465 31.823 -0.017 0.000 0.937 205 V HN 0.893 nan 8.190 nan 0.000 0.476 206 G N 4.269 113.058 108.800 -0.018 0.000 2.179 206 G HA2 -0.258 3.702 3.960 0.000 0.000 0.260 206 G HA3 -0.258 3.702 3.960 0.000 0.000 0.260 206 G C 0.007 174.888 174.900 -0.032 0.000 0.977 206 G CA 0.390 45.475 45.100 -0.024 0.000 0.641 206 G HN 0.552 nan 8.290 nan 0.000 0.533 207 M N 0.551 120.133 119.600 -0.030 0.000 2.613 207 M HA 0.713 5.193 4.480 0.000 0.000 0.301 207 M C 0.907 177.198 176.300 -0.014 0.000 1.205 207 M CA -0.262 55.014 55.300 -0.041 0.000 0.950 207 M CB 1.626 34.192 32.600 -0.056 0.000 1.585 207 M HN 0.452 nan 8.290 nan 0.000 0.490 208 A N 0.629 123.437 122.820 -0.020 0.000 2.540 208 A HA 0.422 4.742 4.320 0.000 0.000 0.239 208 A C 1.132 178.732 177.584 0.026 0.000 1.061 208 A CA 0.626 52.663 52.037 -0.000 0.000 0.758 208 A CB -0.994 18.000 19.000 -0.010 0.000 0.991 208 A HN 1.270 nan 8.150 nan 0.000 0.502 209 G N 1.031 109.859 108.800 0.047 0.000 2.160 209 G HA2 -0.257 3.703 3.960 0.000 0.000 0.251 209 G HA3 -0.257 3.703 3.960 0.000 0.000 0.251 209 G C 0.175 175.146 174.900 0.119 0.000 1.008 209 G CA 0.512 45.659 45.100 0.080 0.000 0.724 209 G HN 1.293 nan 8.290 nan 0.000 0.514 210 E N -0.735 119.523 120.200 0.096 0.000 2.481 210 E HA 0.340 4.690 4.350 0.000 0.000 0.263 210 E C -0.596 176.132 176.600 0.214 0.000 0.992 210 E CA -0.158 56.308 56.400 0.110 0.000 0.938 210 E CB 0.132 29.862 29.700 0.049 0.000 0.933 210 E HN 0.633 nan 8.360 nan 0.000 0.453 211 F N 6.087 126.067 119.950 0.050 0.000 2.630 211 F HA 0.366 4.893 4.527 -0.001 0.000 0.325 211 F C -1.771 174.083 175.800 0.090 0.000 1.184 211 F CA -0.940 57.111 58.000 0.085 0.000 1.011 211 F CB 0.935 40.016 39.000 0.135 0.000 1.268 211 F HN 0.243 nan 8.300 nan 0.000 0.480 212 I N 5.061 125.235 120.570 -0.660 0.000 2.436 212 I HA 0.516 4.686 4.170 0.000 0.000 0.289 212 I C -0.218 175.531 176.117 -0.613 0.000 1.010 212 I CA -0.461 60.576 61.300 -0.439 0.000 1.098 212 I CB 1.295 39.161 38.000 -0.224 0.000 1.266 212 I HN 0.647 nan 8.210 nan 0.000 0.434 213 T N 5.953 120.336 114.554 -0.285 0.000 2.894 213 T HA 0.591 4.941 4.350 0.000 0.000 0.309 213 T C 0.066 174.714 174.700 -0.087 0.000 1.208 213 T CA -0.343 61.658 62.100 -0.164 0.000 1.016 213 T CB 1.418 70.280 68.868 -0.010 0.000 1.192 213 T HN 0.564 nan 8.240 nan 0.000 0.491 214 M N 1.958 121.409 119.600 -0.249 0.000 2.416 214 M HA 0.333 4.813 4.480 0.000 0.000 0.337 214 M C -0.338 175.636 176.300 -0.544 0.000 1.074 214 M CA -0.228 54.661 55.300 -0.683 0.000 0.968 214 M CB 0.754 33.072 32.600 -0.471 0.000 1.472 214 M HN 0.319 nan 8.290 nan 0.000 0.539 215 E N 1.075 121.245 120.200 -0.049 0.000 2.151 215 E HA 0.213 4.563 4.350 0.000 0.000 0.275 215 E C 0.847 177.676 176.600 0.382 0.000 0.936 215 E CA -0.153 56.337 56.400 0.150 0.000 0.777 215 E CB 2.360 32.124 29.700 0.106 0.000 1.108 215 E HN -0.046 nan 8.360 nan 0.000 0.401 216 V N 2.342 122.481 119.914 0.375 0.000 2.427 216 V HA -0.216 3.904 4.120 0.000 0.000 0.248 216 V C 1.268 177.444 176.094 0.136 0.000 1.051 216 V CA 1.406 63.855 62.300 0.249 0.000 1.048 216 V CB -0.231 31.672 31.823 0.134 0.000 0.666 216 V HN 0.503 nan 8.190 nan 0.000 0.456 217 D N 1.018 121.491 120.400 0.121 0.000 2.218 217 D HA -0.100 4.540 4.640 0.000 0.000 0.204 217 D C 2.078 178.434 176.300 0.093 0.000 0.976 217 D CA 1.554 55.603 54.000 0.083 0.000 0.853 217 D CB -0.150 40.691 40.800 0.069 0.000 0.939 217 D HN 0.501 nan 8.370 nan 0.000 0.481 218 A N -0.181 122.732 122.820 0.155 0.000 2.206 218 A HA 0.058 4.378 4.320 0.000 0.000 0.211 218 A C 2.002 179.660 177.584 0.123 0.000 1.158 218 A CA 0.327 52.485 52.037 0.201 0.000 0.761 218 A CB -0.226 19.015 19.000 0.403 0.000 0.801 218 A HN 0.208 nan 8.150 nan 0.000 0.473 219 L N -1.871 119.391 121.223 0.065 0.000 2.664 219 L HA 0.145 4.485 4.340 0.000 0.000 0.233 219 L C 2.371 179.201 176.870 -0.067 0.000 1.113 219 L CA -0.030 54.777 54.840 -0.055 0.000 0.896 219 L CB -0.083 41.907 42.059 -0.115 0.000 1.163 219 L HN 0.294 nan 8.230 nan 0.000 0.497 220 R N -0.132 120.351 120.500 -0.028 0.000 2.062 220 R HA -0.032 4.308 4.340 0.000 0.000 0.231 220 R C 1.781 178.059 176.300 -0.037 0.000 1.136 220 R CA 1.514 57.597 56.100 -0.028 0.000 0.948 220 R CB -0.238 30.057 30.300 -0.009 0.000 0.845 220 R HN 0.133 nan 8.270 nan 0.000 0.430 221 S N 0.334 116.010 115.700 -0.039 0.000 2.605 221 S HA 0.081 4.551 4.470 0.000 0.000 0.217 221 S C 0.381 174.938 174.600 -0.071 0.000 0.958 221 S CA -0.254 57.918 58.200 -0.046 0.000 0.919 221 S CB 0.056 63.234 63.200 -0.037 0.000 0.780 221 S HN 0.100 nan 8.310 nan 0.000 0.507 222 R N 2.570 123.014 120.500 -0.094 0.000 2.265 222 R HA 0.510 4.850 4.340 0.000 0.000 0.314 222 R C -0.297 175.947 176.300 -0.093 0.000 1.053 222 R CA -0.097 55.925 56.100 -0.131 0.000 0.931 222 R CB 0.366 30.552 30.300 -0.188 0.000 1.024 222 R HN 0.137 nan 8.270 nan 0.000 0.457 223 A N 6.630 129.412 122.820 -0.064 0.000 2.347 223 A HA 0.285 4.605 4.320 0.000 0.000 0.287 223 A C 0.298 177.892 177.584 0.016 0.000 1.199 223 A CA -0.612 51.412 52.037 -0.022 0.000 0.851 223 A CB -0.355 18.642 19.000 -0.005 0.000 1.118 223 A HN 0.852 nan 8.150 nan 0.000 0.525 224 I N 2.309 122.896 120.570 0.027 0.000 2.291 224 I HA 0.458 4.628 4.170 0.000 0.000 0.292 224 I C -2.265 173.933 176.117 0.135 0.000 1.064 224 I CA -1.865 59.505 61.300 0.116 0.000 1.269 224 I CB 0.925 38.963 38.000 0.062 0.000 1.418 224 I HN 0.345 nan 8.210 nan 0.000 0.485 225 P HA 0.100 nan 4.420 nan 0.000 0.282 225 P C 0.304 177.677 177.300 0.123 0.000 1.287 225 P CA -0.202 62.987 63.100 0.147 0.000 0.792 225 P CB 1.018 32.824 31.700 0.176 0.000 1.163 226 Y N 0.345 120.614 120.300 -0.052 0.000 2.081 226 Y HA -0.133 4.417 4.550 -0.000 0.000 0.280 226 Y C 1.273 176.992 175.900 -0.302 0.000 1.163 226 Y CA 1.532 59.492 58.100 -0.233 0.000 1.135 226 Y CB -0.975 37.242 38.460 -0.405 0.000 0.970 226 Y HN 0.083 nan 8.280 nan 0.000 0.498 227 F N 1.698 121.672 119.950 0.040 0.000 2.666 227 F HA 0.206 4.733 4.527 0.001 0.000 0.362 227 F C 0.293 176.056 175.800 -0.062 0.000 1.190 227 F CA -0.016 57.948 58.000 -0.060 0.000 1.328 227 F CB -0.540 38.491 39.000 0.051 0.000 1.682 227 F HN -0.070 nan 8.300 nan 0.000 0.623 228 S N 1.220 116.904 115.700 -0.026 0.000 2.595 228 S HA 0.931 5.401 4.470 0.000 0.000 0.281 228 S C -0.894 173.631 174.600 -0.125 0.000 1.117 228 S CA -0.932 57.209 58.200 -0.097 0.000 0.873 228 S CB 2.469 65.629 63.200 -0.067 0.000 1.108 228 S HN 0.284 nan 8.310 nan 0.000 0.477 229 L N -0.855 120.268 121.223 -0.168 0.000 2.341 229 L HA 0.952 5.292 4.340 0.000 0.000 0.254 229 L C -1.545 175.308 176.870 -0.027 0.000 1.040 229 L CA -1.108 53.690 54.840 -0.072 0.000 0.837 229 L CB 1.279 43.332 42.059 -0.011 0.000 1.425 229 L HN 0.683 nan 8.230 nan 0.000 0.414 230 L N 1.058 122.310 121.223 0.049 0.000 2.356 230 L HA 0.780 5.120 4.340 0.000 0.000 0.277 230 L C -1.119 175.823 176.870 0.121 0.000 0.996 230 L CA -0.374 54.551 54.840 0.141 0.000 0.822 230 L CB 2.098 44.250 42.059 0.154 0.000 1.256 230 L HN 0.519 nan 8.230 nan 0.000 0.413 231 V N 4.082 124.104 119.914 0.181 0.000 2.347 231 V HA 0.316 4.436 4.120 0.000 0.000 0.280 231 V C -0.534 175.699 176.094 0.232 0.000 1.021 231 V CA -0.519 61.885 62.300 0.173 0.000 0.847 231 V CB 1.152 33.080 31.823 0.176 0.000 0.990 231 V HN 0.830 nan 8.190 nan 0.000 0.444 232 C N 4.493 123.900 119.300 0.178 0.000 2.239 232 C HA 0.754 5.214 4.460 0.000 0.000 0.323 232 C C 0.554 175.673 174.990 0.216 0.000 1.205 232 C CA -0.310 58.844 59.018 0.225 0.000 1.584 232 C CB -0.229 27.522 27.740 0.017 0.000 2.201 232 C HN 0.882 nan 8.230 nan 0.000 0.475 233 S N 3.900 119.747 115.700 0.245 0.000 2.535 233 S HA 0.526 4.996 4.470 0.000 0.000 0.272 233 S C -2.091 172.552 174.600 0.071 0.000 1.149 233 S CA -0.825 57.461 58.200 0.144 0.000 0.888 233 S CB 1.873 65.165 63.200 0.154 0.000 1.110 233 S HN 0.410 nan 8.310 nan 0.000 0.463 234 P HA -0.140 nan 4.420 nan 0.000 0.219 234 P C 0.909 178.143 177.300 -0.109 0.000 1.146 234 P CA 1.309 64.333 63.100 -0.128 0.000 0.808 234 P CB -0.272 31.293 31.700 -0.225 0.000 0.779 235 H N -1.049 118.062 119.070 0.068 0.000 2.545 235 H HA 0.002 4.558 4.556 0.000 0.000 0.282 235 H C 2.029 177.379 175.328 0.036 0.000 1.020 235 H CA 0.420 56.498 56.048 0.049 0.000 1.243 235 H CB -1.284 28.511 29.762 0.055 0.000 1.377 235 H HN 0.225 nan 8.280 nan 0.000 0.581 236 C N 0.250 119.622 119.300 0.120 0.000 2.419 236 C HA -0.068 4.392 4.460 0.000 0.000 0.283 236 C C 2.727 177.723 174.990 0.011 0.000 1.373 236 C CA 0.408 59.460 59.018 0.057 0.000 1.781 236 C CB -0.927 26.837 27.740 0.040 0.000 1.886 236 C HN 0.466 nan 8.230 nan 0.000 0.520 237 R N 0.640 121.151 120.500 0.019 0.000 2.235 237 R HA -0.053 4.288 4.340 0.000 0.000 0.213 237 R C 1.931 178.238 176.300 0.011 0.000 1.059 237 R CA 0.842 56.942 56.100 -0.001 0.000 0.997 237 R CB -0.108 30.190 30.300 -0.003 0.000 0.884 237 R HN 0.613 nan 8.270 nan 0.000 0.462 238 Q N -0.545 119.278 119.800 0.038 0.000 2.403 238 Q HA 0.071 4.411 4.340 0.000 0.000 0.203 238 Q C 0.162 176.170 176.000 0.013 0.000 0.932 238 Q CA 0.012 55.836 55.803 0.034 0.000 0.945 238 Q CB 0.776 29.550 28.738 0.060 0.000 1.045 238 Q HN 0.078 nan 8.270 nan 0.000 0.511 239 S N -0.609 115.091 115.700 0.001 0.000 2.669 239 S HA 0.095 4.565 4.470 0.000 0.000 0.270 239 S C 1.345 175.929 174.600 -0.027 0.000 1.225 239 S CA -0.312 57.878 58.200 -0.017 0.000 0.991 239 S CB 1.126 64.309 63.200 -0.029 0.000 0.987 239 S HN 0.311 nan 8.310 nan 0.000 0.552 240 T N 1.735 116.270 114.554 -0.032 0.000 2.951 240 T HA 0.046 4.397 4.350 0.000 0.000 0.268 240 T C 1.418 176.092 174.700 -0.044 0.000 1.073 240 T CA 0.921 63.001 62.100 -0.033 0.000 1.134 240 T CB -0.413 68.436 68.868 -0.031 0.000 0.884 240 T HN 0.541 nan 8.240 nan 0.000 0.479 241 L N 0.924 122.110 121.223 -0.061 0.000 2.607 241 L HA 0.327 4.668 4.340 0.000 0.000 0.228 241 L C 1.500 178.311 176.870 -0.098 0.000 1.123 241 L CA -0.398 54.395 54.840 -0.080 0.000 0.890 241 L CB -0.132 41.864 42.059 -0.104 0.000 1.103 241 L HN 0.142 nan 8.230 nan 0.000 0.468 242 S N 0.000 115.648 115.700 -0.087 0.000 2.498 242 S HA 0.000 4.470 4.470 0.000 0.000 0.327 242 S CA 0.000 58.140 58.200 -0.100 0.000 1.107 242 S CB 0.000 63.157 63.200 -0.071 0.000 0.593 242 S HN 0.000 nan 8.310 nan 0.000 0.517