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 3dok_1_B DATA FIRST_RESID 7 DATA SEQUENCE TVPVKLKPGM DGPKVKQWPL TEEKIKALVE ICTEMEKEGK ISKIGPENPY DATA SEQUENCE NTPVFAIKXX XSTKWRKLVD FRELNKRTQD FWXXXXGIPH PAGLKKNKSV DATA SEQUENCE TVLDVGDAYF SVPLDEDFRK YTAFTIPSIN NETPGIRYQY NVLPQGWKGS DATA SEQUENCE PAIFQSSMTK ILEPFRKQNP DIVIYQYMDD LYVGSDLEIG QHRTKIEELR DATA SEQUENCE QHLLRWGLTT XXXXXXXXXX XXXXXXELHP DKWTVQPIVL PEKDSWTVND DATA SEQUENCE IQKLVGKLNW ASQIYPGIKV RQLCKLLRGT KALTEVIPLT EEAELELAEN DATA SEQUENCE REILKEPVHG VYYDPSKDLI AEIQKQGQGQ WTYQIYQEPF KNLKTGKYAR DATA SEQUENCE MRGAHTNDVK QLTEAVQKIT TESIVIWGKT PKFKLPIQKE TWETWWTEYW DATA SEQUENCE QATWIPEWEF VNTPPLVKLW YQLEK 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 7 T HA 0.000 nan 4.350 nan 0.000 0.228 7 T C 0.000 174.712 174.700 0.020 0.000 1.109 7 T CA 0.000 62.114 62.100 0.023 0.000 1.349 7 T CB 0.000 68.886 68.868 0.030 0.000 0.612 8 V N 4.414 124.336 119.914 0.013 0.000 2.432 8 V HA 0.667 4.789 4.120 0.004 0.000 0.275 8 V C -2.104 174.006 176.094 0.027 0.000 1.043 8 V CA -2.111 60.196 62.300 0.012 0.000 0.925 8 V CB 0.874 32.689 31.823 -0.013 0.000 0.985 8 V HN 0.912 nan 8.190 nan 0.000 0.466 9 P HA 0.118 nan 4.420 nan 0.000 0.262 9 P C -0.715 176.631 177.300 0.077 0.000 1.199 9 P CA 0.359 63.498 63.100 0.065 0.000 0.763 9 P CB 0.801 32.539 31.700 0.062 0.000 0.790 10 V N 4.332 124.294 119.914 0.080 0.000 2.919 10 V HA 0.590 4.712 4.120 0.004 0.000 0.316 10 V C 0.405 176.600 176.094 0.167 0.000 1.077 10 V CA -0.649 61.686 62.300 0.059 0.000 0.977 10 V CB 2.213 33.950 31.823 -0.143 0.000 1.039 10 V HN 0.497 nan 8.190 nan 0.000 0.441 11 K N 1.464 121.974 120.400 0.184 0.000 2.522 11 K HA 0.642 4.964 4.320 0.004 0.000 0.275 11 K C -1.634 175.145 176.600 0.297 0.000 1.006 11 K CA -0.941 55.537 56.287 0.319 0.000 0.890 11 K CB 2.560 35.159 32.500 0.166 0.000 1.475 11 K HN 0.392 nan 8.250 nan 0.000 0.441 12 L N 1.851 123.214 121.223 0.234 0.000 2.418 12 L HA 0.304 4.647 4.340 0.004 0.000 0.265 12 L C 0.209 177.078 176.870 -0.003 0.000 1.143 12 L CA -0.519 54.360 54.840 0.066 0.000 0.809 12 L CB 0.407 42.380 42.059 -0.144 0.000 1.124 12 L HN 0.343 nan 8.230 nan 0.000 0.456 13 K N 2.451 122.825 120.400 -0.043 0.000 2.448 13 K HA 0.099 4.421 4.320 0.004 0.000 0.278 13 K C -2.250 174.325 176.600 -0.041 0.000 1.009 13 K CA -1.434 54.816 56.287 -0.062 0.000 0.995 13 K CB -0.200 32.256 32.500 -0.072 0.000 0.917 13 K HN 0.270 nan 8.250 nan 0.000 0.481 14 P HA -0.231 nan 4.420 nan 0.000 0.255 14 P C 0.643 177.934 177.300 -0.015 0.000 1.123 14 P CA 1.639 64.728 63.100 -0.018 0.000 0.766 14 P CB 0.044 31.733 31.700 -0.018 0.000 0.705 15 G N 2.488 111.284 108.800 -0.007 0.000 2.196 15 G HA2 -0.285 3.677 3.960 0.004 0.000 0.268 15 G HA3 -0.285 3.677 3.960 0.004 0.000 0.268 15 G C 0.222 175.114 174.900 -0.013 0.000 0.975 15 G CA -0.116 44.982 45.100 -0.004 0.000 0.648 15 G HN 0.448 nan 8.290 nan 0.000 0.538 16 M N 0.965 120.546 119.600 -0.032 0.000 2.180 16 M HA 0.439 4.921 4.480 0.004 0.000 0.358 16 M C 0.221 176.465 176.300 -0.093 0.000 1.233 16 M CA -0.577 54.692 55.300 -0.052 0.000 1.114 16 M CB 1.079 33.642 32.600 -0.062 0.000 1.594 16 M HN 0.267 nan 8.290 nan 0.000 0.467 17 D N 1.577 121.931 120.400 -0.076 0.000 2.478 17 D HA 0.585 5.228 4.640 0.004 0.000 0.263 17 D C 0.191 176.347 176.300 -0.241 0.000 1.153 17 D CA -0.133 53.809 54.000 -0.096 0.000 1.038 17 D CB 1.127 41.958 40.800 0.053 0.000 1.120 17 D HN 0.676 nan 8.370 nan 0.000 0.564 18 G N 0.029 108.601 108.800 -0.380 0.000 2.569 18 G HA2 0.360 4.322 3.960 0.004 0.000 0.249 18 G HA3 0.360 4.322 3.960 0.004 0.000 0.249 18 G C -2.207 172.634 174.900 -0.098 0.000 1.216 18 G CA -0.953 43.749 45.100 -0.663 0.000 0.845 18 G HN 0.475 nan 8.290 nan 0.000 0.568 19 P HA 0.165 nan 4.420 nan 0.000 0.268 19 P C -0.694 176.730 177.300 0.207 0.000 1.204 19 P CA 0.133 63.288 63.100 0.092 0.000 0.768 19 P CB 0.954 32.715 31.700 0.100 0.000 0.842 20 K N 1.852 122.352 120.400 0.168 0.000 3.278 20 K HA 0.250 4.573 4.320 0.004 0.000 0.200 20 K C -0.344 176.324 176.600 0.112 0.000 1.107 20 K CA -0.501 55.879 56.287 0.154 0.000 0.923 20 K CB 0.870 33.451 32.500 0.134 0.000 0.787 20 K HN 0.224 nan 8.250 nan 0.000 0.481 21 V N 2.149 122.132 119.914 0.116 0.000 2.686 21 V HA 0.084 4.206 4.120 0.004 0.000 0.295 21 V C 0.587 176.737 176.094 0.095 0.000 1.055 21 V CA -0.560 61.810 62.300 0.118 0.000 1.050 21 V CB 0.559 32.466 31.823 0.140 0.000 0.984 21 V HN 0.411 nan 8.190 nan 0.000 0.482 22 K N 2.983 123.450 120.400 0.112 0.000 2.174 22 K HA 0.427 4.749 4.320 0.004 0.000 0.275 22 K C -0.251 176.388 176.600 0.065 0.000 1.015 22 K CA -0.728 55.608 56.287 0.082 0.000 0.933 22 K CB 1.151 33.704 32.500 0.088 0.000 1.025 22 K HN 0.514 nan 8.250 nan 0.000 0.463 23 Q N 3.254 123.042 119.800 -0.021 0.000 2.289 23 Q HA 0.077 4.419 4.340 0.004 0.000 0.273 23 Q C -1.430 174.558 176.000 -0.019 0.000 1.029 23 Q CA 0.047 55.758 55.803 -0.152 0.000 0.896 23 Q CB 0.231 28.887 28.738 -0.137 0.000 1.182 23 Q HN 0.570 nan 8.270 nan 0.000 0.385 24 W N 4.851 126.159 121.300 0.014 0.000 2.251 24 W HA 0.573 5.236 4.660 0.004 0.000 0.329 24 W C -2.185 174.300 176.519 -0.055 0.000 1.234 24 W CA -2.546 54.782 57.345 -0.028 0.000 1.228 24 W CB -0.449 28.982 29.460 -0.049 0.000 1.135 24 W HN 0.515 nan 8.180 nan 0.000 0.576 25 P HA 0.081 nan 4.420 nan 0.000 0.266 25 P C -0.676 176.657 177.300 0.056 0.000 1.195 25 P CA 0.289 63.421 63.100 0.053 0.000 0.768 25 P CB 1.302 33.012 31.700 0.016 0.000 0.838 26 L N 1.474 122.696 121.223 -0.002 0.000 2.286 26 L HA 0.457 4.799 4.340 0.004 0.000 0.265 26 L C 0.988 177.828 176.870 -0.051 0.000 1.012 26 L CA -0.950 53.877 54.840 -0.022 0.000 0.818 26 L CB 1.568 43.596 42.059 -0.053 0.000 1.337 26 L HN 0.267 nan 8.230 nan 0.000 0.438 27 T N -0.835 113.678 114.554 -0.069 0.000 2.860 27 T HA -0.008 4.344 4.350 0.004 0.000 0.299 27 T C 0.984 175.635 174.700 -0.082 0.000 1.045 27 T CA -0.244 61.817 62.100 -0.064 0.000 1.071 27 T CB 1.385 70.217 68.868 -0.061 0.000 0.985 27 T HN 0.693 nan 8.240 nan 0.000 0.537 28 E N 1.057 121.223 120.200 -0.057 0.000 2.051 28 E HA -0.216 4.136 4.350 0.004 0.000 0.192 28 E C 2.150 178.695 176.600 -0.092 0.000 0.991 28 E CA 1.628 57.992 56.400 -0.060 0.000 0.799 28 E CB -0.032 29.648 29.700 -0.032 0.000 0.748 28 E HN 0.846 nan 8.360 nan 0.000 0.449 29 E N 0.857 121.012 120.200 -0.075 0.000 2.086 29 E HA -0.316 4.037 4.350 0.004 0.000 0.205 29 E C 1.953 178.362 176.600 -0.318 0.000 1.027 29 E CA 1.729 58.073 56.400 -0.093 0.000 0.830 29 E CB -0.310 29.404 29.700 0.022 0.000 0.751 29 E HN 0.175 nan 8.360 nan 0.000 0.456 30 K N 0.188 120.357 120.400 -0.385 0.000 2.155 30 K HA 0.010 4.332 4.320 0.004 0.000 0.203 30 K C 2.318 178.690 176.600 -0.380 0.000 1.052 30 K CA 1.268 57.211 56.287 -0.574 0.000 0.948 30 K CB -0.080 32.170 32.500 -0.417 0.000 0.728 30 K HN 0.278 nan 8.250 nan 0.000 0.448 31 I N 1.554 121.988 120.570 -0.228 0.000 2.315 31 I HA -0.264 3.908 4.170 0.004 0.000 0.248 31 I C 2.031 178.062 176.117 -0.143 0.000 1.117 31 I CA 1.211 62.419 61.300 -0.154 0.000 1.404 31 I CB -0.232 37.710 38.000 -0.097 0.000 1.071 31 I HN 0.098 nan 8.210 nan 0.000 0.419 32 K N 1.219 121.529 120.400 -0.150 0.000 2.097 32 K HA -0.110 4.212 4.320 0.004 0.000 0.206 32 K C 2.274 178.793 176.600 -0.134 0.000 1.049 32 K CA 1.513 57.734 56.287 -0.109 0.000 0.933 32 K CB -0.274 32.178 32.500 -0.079 0.000 0.717 32 K HN 0.314 nan 8.250 nan 0.000 0.442 33 A N 1.863 124.529 122.820 -0.256 0.000 1.873 33 A HA -0.091 4.231 4.320 0.004 0.000 0.215 33 A C 2.225 179.701 177.584 -0.179 0.000 1.186 33 A CA 1.074 52.947 52.037 -0.274 0.000 0.616 33 A CB -0.611 17.972 19.000 -0.695 0.000 0.823 33 A HN 0.136 nan 8.150 nan 0.000 0.442 34 L N -0.689 120.418 121.223 -0.193 0.000 2.093 34 L HA -0.133 4.210 4.340 0.004 0.000 0.208 34 L C 2.500 179.335 176.870 -0.057 0.000 1.085 34 L CA 0.771 55.537 54.840 -0.122 0.000 0.755 34 L CB -0.536 41.455 42.059 -0.113 0.000 0.904 34 L HN 0.241 nan 8.230 nan 0.000 0.435 35 V N -0.086 119.803 119.914 -0.042 0.000 2.343 35 V HA -0.285 3.837 4.120 0.004 0.000 0.247 35 V C 2.443 178.532 176.094 -0.009 0.000 1.051 35 V CA 1.789 64.092 62.300 0.005 0.000 1.036 35 V CB -0.248 31.573 31.823 -0.004 0.000 0.654 35 V HN 0.447 nan 8.190 nan 0.000 0.451 36 E N -0.302 119.880 120.200 -0.030 0.000 2.017 36 E HA -0.202 4.150 4.350 0.004 0.000 0.193 36 E C 2.208 178.787 176.600 -0.036 0.000 0.997 36 E CA 1.696 58.082 56.400 -0.023 0.000 0.804 36 E CB -0.208 29.483 29.700 -0.015 0.000 0.757 36 E HN 0.533 nan 8.360 nan 0.000 0.448 37 I N 0.706 121.247 120.570 -0.049 0.000 2.194 37 I HA -0.370 3.802 4.170 0.004 0.000 0.246 37 I C 2.549 178.604 176.117 -0.104 0.000 1.093 37 I CA 0.864 62.125 61.300 -0.065 0.000 1.355 37 I CB -0.268 37.690 38.000 -0.070 0.000 1.046 37 I HN 0.297 nan 8.210 nan 0.000 0.413 38 C N 0.437 119.662 119.300 -0.126 0.000 2.457 38 C HA -0.128 4.334 4.460 0.004 0.000 0.278 38 C C 3.127 177.995 174.990 -0.204 0.000 1.309 38 C CA 1.577 60.442 59.018 -0.254 0.000 1.735 38 C CB -1.216 26.342 27.740 -0.303 0.000 1.992 38 C HN 0.628 nan 8.230 nan 0.000 0.493 39 T N -0.822 113.697 114.554 -0.058 0.000 2.759 39 T HA -0.191 4.162 4.350 0.004 0.000 0.269 39 T C 1.602 176.282 174.700 -0.034 0.000 1.042 39 T CA 1.433 63.529 62.100 -0.007 0.000 1.140 39 T CB -0.286 68.593 68.868 0.017 0.000 0.864 39 T HN 0.511 nan 8.240 nan 0.000 0.455 40 E N 1.340 121.510 120.200 -0.049 0.000 1.998 40 E HA -0.062 4.290 4.350 0.004 0.000 0.196 40 E C 2.278 178.846 176.600 -0.053 0.000 1.003 40 E CA 1.358 57.733 56.400 -0.042 0.000 0.829 40 E CB -0.482 29.191 29.700 -0.046 0.000 0.777 40 E HN 0.544 nan 8.360 nan 0.000 0.460 41 M N 0.618 120.166 119.600 -0.087 0.000 2.192 41 M HA -0.247 4.235 4.480 0.004 0.000 0.259 41 M C 2.245 178.490 176.300 -0.092 0.000 1.071 41 M CA 1.553 56.798 55.300 -0.092 0.000 1.082 41 M CB -0.316 32.195 32.600 -0.148 0.000 1.373 41 M HN 0.178 nan 8.290 nan 0.000 0.408 42 E N 0.513 120.641 120.200 -0.119 0.000 2.023 42 E HA -0.232 4.121 4.350 0.004 0.000 0.196 42 E C 1.903 178.500 176.600 -0.005 0.000 1.003 42 E CA 1.229 57.594 56.400 -0.059 0.000 0.809 42 E CB 0.182 29.888 29.700 0.010 0.000 0.755 42 E HN 0.259 nan 8.360 nan 0.000 0.449 43 K N 0.821 121.221 120.400 -0.001 0.000 2.044 43 K HA -0.189 4.133 4.320 0.004 0.000 0.210 43 K C 1.881 178.493 176.600 0.021 0.000 1.049 43 K CA 1.686 57.980 56.287 0.012 0.000 0.927 43 K CB -0.492 32.013 32.500 0.009 0.000 0.713 43 K HN 0.352 nan 8.250 nan 0.000 0.443 44 E N -0.272 119.942 120.200 0.023 0.000 2.515 44 E HA 0.002 4.354 4.350 0.004 0.000 0.201 44 E C 0.806 177.446 176.600 0.065 0.000 1.071 44 E CA 0.419 56.850 56.400 0.052 0.000 0.880 44 E CB -0.182 29.558 29.700 0.067 0.000 0.828 44 E HN 0.496 nan 8.360 nan 0.000 0.540 45 G N 1.579 110.404 108.800 0.042 0.000 2.153 45 G HA2 -0.375 3.587 3.960 0.004 0.000 0.252 45 G HA3 -0.375 3.587 3.960 0.004 0.000 0.252 45 G C 0.815 175.747 174.900 0.053 0.000 0.994 45 G CA 0.786 45.912 45.100 0.043 0.000 0.698 45 G HN 0.309 nan 8.290 nan 0.000 0.521 46 K N -0.398 120.033 120.400 0.051 0.000 2.228 46 K HA 0.297 4.619 4.320 0.004 0.000 0.202 46 K C 1.404 177.993 176.600 -0.020 0.000 1.051 46 K CA 1.373 57.703 56.287 0.071 0.000 0.960 46 K CB 0.191 32.751 32.500 0.101 0.000 0.743 46 K HN 0.817 nan 8.250 nan 0.000 0.458 47 I N -3.287 117.229 120.570 -0.090 0.000 2.894 47 I HA 0.411 4.584 4.170 0.004 0.000 0.302 47 I C -1.241 174.867 176.117 -0.014 0.000 1.188 47 I CA -0.941 60.278 61.300 -0.135 0.000 1.014 47 I CB 2.615 40.406 38.000 -0.347 0.000 1.242 47 I HN -0.317 nan 8.210 nan 0.000 0.430 48 S N 2.694 118.431 115.700 0.062 0.000 2.536 48 S HA 0.453 4.925 4.470 0.004 0.000 0.287 48 S C -0.657 174.016 174.600 0.121 0.000 1.101 48 S CA -0.934 57.329 58.200 0.104 0.000 0.950 48 S CB 2.001 65.221 63.200 0.033 0.000 1.056 48 S HN 0.515 nan 8.310 nan 0.000 0.481 49 K N 2.074 122.497 120.400 0.039 0.000 2.380 49 K HA 0.318 4.640 4.320 0.004 0.000 0.267 49 K C 0.052 176.546 176.600 -0.176 0.000 0.990 49 K CA 0.143 56.281 56.287 -0.249 0.000 0.946 49 K CB 0.221 32.548 32.500 -0.290 0.000 0.937 49 K HN 0.663 nan 8.250 nan 0.000 0.491 50 I N -2.668 117.763 120.570 -0.232 0.000 3.042 50 I HA 0.561 4.733 4.170 0.004 0.000 0.310 50 I C 0.180 176.207 176.117 -0.151 0.000 1.117 50 I CA -1.069 60.136 61.300 -0.157 0.000 1.003 50 I CB 2.007 39.924 38.000 -0.138 0.000 1.228 50 I HN 0.543 nan 8.210 nan 0.000 0.443 51 G N 1.483 110.215 108.800 -0.114 0.000 2.543 51 G HA2 0.516 4.478 3.960 0.004 0.000 0.290 51 G HA3 0.516 4.478 3.960 0.004 0.000 0.290 51 G C -1.815 173.023 174.900 -0.102 0.000 1.310 51 G CA -1.122 43.916 45.100 -0.103 0.000 1.025 51 G HN 0.628 nan 8.290 nan 0.000 0.502 52 P HA 0.002 nan 4.420 nan 0.000 0.231 52 P C 1.240 178.483 177.300 -0.096 0.000 1.168 52 P CA 0.683 63.729 63.100 -0.091 0.000 0.779 52 P CB 0.324 31.977 31.700 -0.078 0.000 0.844 53 E N 0.012 120.158 120.200 -0.089 0.000 2.338 53 E HA -0.127 4.225 4.350 0.004 0.000 0.197 53 E C 0.523 177.050 176.600 -0.122 0.000 1.007 53 E CA 0.548 56.892 56.400 -0.093 0.000 0.849 53 E CB -1.092 28.564 29.700 -0.074 0.000 0.774 53 E HN 0.166 nan 8.360 nan 0.000 0.506 54 N N 2.456 121.083 118.700 -0.122 0.000 2.469 54 N HA 0.080 4.822 4.740 0.004 0.000 0.239 54 N C -1.873 173.520 175.510 -0.195 0.000 1.053 54 N CA -1.848 51.116 53.050 -0.143 0.000 0.937 54 N CB 1.318 39.761 38.487 -0.074 0.000 1.163 54 N HN -0.064 nan 8.380 nan 0.000 0.509 55 P HA 0.098 nan 4.420 nan 0.000 0.262 55 P C -0.533 176.576 177.300 -0.320 0.000 1.304 55 P CA -0.008 62.896 63.100 -0.327 0.000 0.859 55 P CB 0.057 31.548 31.700 -0.348 0.000 1.310 56 Y N 0.810 121.123 120.300 0.021 0.000 2.334 56 Y HA 0.530 5.083 4.550 0.004 0.000 0.325 56 Y C 1.248 177.174 175.900 0.043 0.000 1.308 56 Y CA -0.457 57.675 58.100 0.053 0.000 1.389 56 Y CB 0.513 39.035 38.460 0.105 0.000 1.328 56 Y HN -0.051 nan 8.280 nan 0.000 0.532 57 N N -1.030 117.829 118.700 0.266 0.000 3.217 57 N HA 0.147 4.889 4.740 0.004 0.000 0.236 57 N C -2.036 173.559 175.510 0.141 0.000 1.136 57 N CA -0.228 52.921 53.050 0.165 0.000 0.997 57 N CB 1.561 40.103 38.487 0.093 0.000 1.658 57 N HN 0.650 nan 8.380 nan 0.000 0.527 58 T N 2.214 116.836 114.554 0.113 0.000 2.907 58 T HA 0.602 4.954 4.350 0.004 0.000 0.292 58 T C -2.794 171.852 174.700 -0.091 0.000 1.043 58 T CA -0.960 61.148 62.100 0.013 0.000 1.003 58 T CB 2.206 71.028 68.868 -0.075 0.000 1.084 58 T HN 0.305 nan 8.240 nan 0.000 0.483 59 P HA 0.453 nan 4.420 nan 0.000 0.277 59 P C -1.131 175.921 177.300 -0.413 0.000 1.240 59 P CA -0.567 62.254 63.100 -0.465 0.000 0.798 59 P CB 0.668 31.825 31.700 -0.905 0.000 0.979 60 V N -0.029 119.618 119.914 -0.445 0.000 2.876 60 V HA 0.875 4.998 4.120 0.004 0.000 0.312 60 V C -0.784 175.230 176.094 -0.134 0.000 1.085 60 V CA -0.924 61.176 62.300 -0.334 0.000 0.945 60 V CB 1.430 33.032 31.823 -0.368 0.000 1.017 60 V HN 0.596 nan 8.190 nan 0.000 0.428 61 F N 0.837 120.642 119.950 -0.242 0.000 2.869 61 F HA 1.045 5.575 4.527 0.004 0.000 0.325 61 F C -0.277 175.451 175.800 -0.120 0.000 1.184 61 F CA -0.947 56.959 58.000 -0.157 0.000 0.951 61 F CB 1.296 40.282 39.000 -0.024 0.000 1.421 61 F HN 0.847 nan 8.300 nan 0.000 0.501 62 A N 1.414 124.308 122.820 0.123 0.000 2.343 62 A HA 0.848 5.170 4.320 0.004 0.000 0.316 62 A C -0.827 176.942 177.584 0.309 0.000 1.104 62 A CA -0.762 51.306 52.037 0.051 0.000 0.768 62 A CB 0.929 19.787 19.000 -0.237 0.000 1.213 62 A HN 0.984 nan 8.150 nan 0.000 0.456 63 I N -1.409 119.373 120.570 0.353 0.000 3.170 63 I HA 0.713 4.886 4.170 0.004 0.000 0.312 63 I C -0.504 175.796 176.117 0.305 0.000 1.085 63 I CA -1.237 60.279 61.300 0.361 0.000 0.999 63 I CB 1.746 39.902 38.000 0.260 0.000 1.233 63 I HN 0.290 nan 8.210 nan 0.000 0.467 69 T N -1.425 113.033 114.554 -0.160 0.000 3.022 69 T HA 0.220 4.573 4.350 0.004 0.000 0.250 69 T C 0.224 174.757 174.700 -0.278 0.000 1.060 69 T CA 0.006 61.970 62.100 -0.227 0.000 1.013 69 T CB -0.157 68.635 68.868 -0.125 0.000 0.982 69 T HN 0.235 nan 8.240 nan 0.000 0.508 70 K N 1.909 122.214 120.400 -0.158 0.000 2.484 70 K HA 0.098 4.421 4.320 0.004 0.000 0.280 70 K C -0.817 175.735 176.600 -0.080 0.000 1.013 70 K CA 0.147 56.393 56.287 -0.068 0.000 1.029 70 K CB 0.192 32.669 32.500 -0.039 0.000 0.902 70 K HN 0.491 nan 8.250 nan 0.000 0.481 71 W N 2.161 123.440 121.300 -0.034 0.000 2.449 71 W HA 0.349 5.011 4.660 0.003 0.000 0.331 71 W C 0.953 177.443 176.519 -0.048 0.000 1.119 71 W CA -0.598 56.725 57.345 -0.036 0.000 1.240 71 W CB 0.991 30.432 29.460 -0.032 0.000 1.251 71 W HN 0.389 nan 8.180 nan 0.000 0.576 72 R N 2.576 123.221 120.500 0.242 0.000 2.732 72 R HA 0.378 4.720 4.340 0.004 0.000 0.278 72 R C -0.457 175.864 176.300 0.036 0.000 0.976 72 R CA -0.844 55.310 56.100 0.091 0.000 0.963 72 R CB 1.265 31.590 30.300 0.042 0.000 1.150 72 R HN 0.369 nan 8.270 nan 0.000 0.478 73 K N 3.010 123.384 120.400 -0.044 0.000 2.172 73 K HA 0.255 4.577 4.320 0.004 0.000 0.276 73 K C -1.337 175.143 176.600 -0.199 0.000 1.013 73 K CA -0.635 55.567 56.287 -0.140 0.000 0.913 73 K CB 1.000 33.407 32.500 -0.155 0.000 1.055 73 K HN 0.279 nan 8.250 nan 0.000 0.461 74 L N 5.028 126.011 121.223 -0.400 0.000 2.415 74 L HA 0.316 4.658 4.340 0.004 0.000 0.268 74 L C -1.377 175.041 176.870 -0.753 0.000 0.984 74 L CA -0.624 53.879 54.840 -0.562 0.000 0.853 74 L CB 1.469 43.055 42.059 -0.790 0.000 1.215 74 L HN 0.249 nan 8.230 nan 0.000 0.419 75 V N 3.500 123.149 119.914 -0.441 0.000 2.539 75 V HA 0.390 4.512 4.120 0.004 0.000 0.292 75 V C -0.358 175.524 176.094 -0.353 0.000 1.045 75 V CA -0.508 61.486 62.300 -0.511 0.000 0.945 75 V CB 1.710 33.143 31.823 -0.650 0.000 0.993 75 V HN 0.768 nan 8.190 nan 0.000 0.464 76 D N 2.843 123.087 120.400 -0.260 0.000 2.493 76 D HA 0.273 4.915 4.640 0.004 0.000 0.235 76 D C 0.022 176.277 176.300 -0.074 0.000 1.117 76 D CA -0.365 53.667 54.000 0.054 0.000 0.930 76 D CB 0.215 41.278 40.800 0.438 0.000 1.010 76 D HN 0.374 nan 8.370 nan 0.000 0.514 77 F N 1.909 121.970 119.950 0.184 0.000 2.696 77 F HA 0.259 4.789 4.527 0.004 0.000 0.296 77 F C 2.140 178.051 175.800 0.185 0.000 1.181 77 F CA -0.405 57.707 58.000 0.186 0.000 1.411 77 F CB 0.152 39.294 39.000 0.236 0.000 1.014 77 F HN 0.169 nan 8.300 nan 0.000 0.512 78 R N 0.378 121.039 120.500 0.269 0.000 2.103 78 R HA -0.178 4.164 4.340 0.004 0.000 0.242 78 R C 1.987 178.385 176.300 0.163 0.000 1.142 78 R CA 1.568 57.778 56.100 0.182 0.000 0.960 78 R CB -0.170 30.173 30.300 0.071 0.000 0.858 78 R HN 0.269 nan 8.270 nan 0.000 0.439 79 E N 0.613 120.911 120.200 0.163 0.000 2.028 79 E HA -0.171 4.182 4.350 0.004 0.000 0.191 79 E C 1.990 178.683 176.600 0.156 0.000 0.988 79 E CA 0.791 57.270 56.400 0.131 0.000 0.799 79 E CB -0.378 29.392 29.700 0.117 0.000 0.755 79 E HN 0.147 nan 8.360 nan 0.000 0.447 80 L N 2.048 123.415 121.223 0.240 0.000 2.131 80 L HA -0.131 4.211 4.340 0.004 0.000 0.210 80 L C 1.505 178.576 176.870 0.336 0.000 1.092 80 L CA 1.539 56.541 54.840 0.270 0.000 0.759 80 L CB -0.586 41.705 42.059 0.387 0.000 0.903 80 L HN -0.027 nan 8.230 nan 0.000 0.435 81 N N 0.120 119.018 118.700 0.331 0.000 2.106 81 N HA -0.159 4.583 4.740 0.004 0.000 0.188 81 N C 1.722 177.308 175.510 0.127 0.000 1.029 81 N CA 1.503 54.694 53.050 0.235 0.000 0.848 81 N CB -0.196 38.410 38.487 0.198 0.000 1.007 81 N HN 0.443 nan 8.380 nan 0.000 0.423 82 K N 0.771 121.236 120.400 0.107 0.000 2.057 82 K HA -0.021 4.302 4.320 0.004 0.000 0.207 82 K C 1.836 178.456 176.600 0.034 0.000 1.049 82 K CA 0.954 57.274 56.287 0.054 0.000 0.931 82 K CB -0.113 32.414 32.500 0.045 0.000 0.714 82 K HN 0.208 nan 8.250 nan 0.000 0.440 83 R N 0.549 121.078 120.500 0.049 0.000 2.316 83 R HA 0.023 4.365 4.340 0.004 0.000 0.202 83 R C 0.434 176.753 176.300 0.031 0.000 1.029 83 R CA 0.411 56.516 56.100 0.007 0.000 1.018 83 R CB -0.035 30.239 30.300 -0.043 0.000 0.888 83 R HN -0.001 nan 8.270 nan 0.000 0.471 84 T N 2.627 117.242 114.554 0.101 0.000 2.794 84 T HA 0.037 4.389 4.350 0.004 0.000 0.296 84 T C 0.135 174.754 174.700 -0.134 0.000 0.949 84 T CA -0.383 61.794 62.100 0.128 0.000 1.101 84 T CB 1.094 70.143 68.868 0.300 0.000 0.905 84 T HN 0.269 nan 8.240 nan 0.000 0.516 85 Q N 3.754 123.430 119.800 -0.207 0.000 2.498 85 Q HA 0.013 4.356 4.340 0.004 0.000 0.299 85 Q C -0.474 174.991 176.000 -0.892 0.000 1.178 85 Q CA 0.177 55.715 55.803 -0.441 0.000 0.997 85 Q CB 0.563 29.049 28.738 -0.420 0.000 1.306 85 Q HN 0.512 nan 8.270 nan 0.000 0.468 86 D N 0.042 119.878 120.400 -0.940 0.000 2.511 86 D HA 0.272 4.915 4.640 0.004 0.000 0.276 86 D C -0.403 174.766 176.300 -1.885 0.000 1.220 86 D CA -0.239 52.963 54.000 -1.330 0.000 1.077 86 D CB 0.401 40.568 40.800 -1.054 0.000 1.126 86 D HN 0.586 nan 8.370 nan 0.000 0.583 87 F N -0.699 118.464 119.950 -1.311 0.000 2.671 87 F HA 0.273 4.802 4.527 0.004 0.000 0.384 87 F C -0.395 175.202 175.800 -0.339 0.000 1.351 87 F CA -0.902 56.653 58.000 -0.742 0.000 1.151 87 F CB -0.018 38.631 39.000 -0.584 0.000 1.147 87 F HN 0.206 nan 8.300 nan 0.000 0.513 94 I N -0.679 120.024 120.570 0.221 0.000 2.488 94 I HA 0.692 4.864 4.170 0.004 0.000 0.299 94 I C -1.842 174.340 176.117 0.108 0.000 0.984 94 I CA -2.208 59.189 61.300 0.162 0.000 1.250 94 I CB 1.731 39.849 38.000 0.197 0.000 1.389 94 I HN 0.296 nan 8.210 nan 0.000 0.488 95 P HA 0.011 nan 4.420 nan 0.000 0.268 95 P C -0.751 176.481 177.300 -0.113 0.000 1.204 95 P CA 0.207 63.288 63.100 -0.032 0.000 0.768 95 P CB 0.402 32.080 31.700 -0.036 0.000 0.842 96 H N 4.900 123.826 119.070 -0.240 0.000 2.964 96 H HA 0.130 4.688 4.556 0.004 0.000 0.328 96 H C -1.670 173.481 175.328 -0.295 0.000 1.030 96 H CA -1.065 54.721 56.048 -0.437 0.000 1.445 96 H CB 0.020 29.605 29.762 -0.296 0.000 1.449 96 H HN 0.261 nan 8.280 nan 0.000 0.581 97 P HA 0.171 nan 4.420 nan 0.000 0.274 97 P C 0.224 177.164 177.300 -0.599 0.000 1.504 97 P CA -0.213 62.565 63.100 -0.536 0.000 1.011 97 P CB 0.970 32.448 31.700 -0.370 0.000 1.366 98 A N 4.364 126.972 122.820 -0.354 0.000 1.971 98 A HA -0.202 4.121 4.320 0.004 0.000 0.222 98 A C 2.211 179.681 177.584 -0.191 0.000 1.182 98 A CA 2.310 54.218 52.037 -0.215 0.000 0.649 98 A CB -1.574 17.367 19.000 -0.099 0.000 0.818 98 A HN 0.538 nan 8.150 nan 0.000 0.458 99 G N -0.878 107.818 108.800 -0.173 0.000 2.484 99 G HA2 -0.016 3.946 3.960 0.004 0.000 0.218 99 G HA3 -0.016 3.946 3.960 0.004 0.000 0.218 99 G C 1.334 176.153 174.900 -0.135 0.000 1.130 99 G CA 0.902 45.925 45.100 -0.128 0.000 0.784 99 G HN 0.480 nan 8.290 nan 0.000 0.543 100 L N 1.876 122.994 121.223 -0.174 0.000 2.051 100 L HA -0.187 4.155 4.340 0.004 0.000 0.214 100 L C 2.914 179.707 176.870 -0.129 0.000 1.076 100 L CA 2.659 57.426 54.840 -0.121 0.000 0.758 100 L CB -0.542 41.444 42.059 -0.122 0.000 0.890 100 L HN 0.500 nan 8.230 nan 0.000 0.433 101 K N -1.033 119.278 120.400 -0.149 0.000 2.209 101 K HA -0.190 4.133 4.320 0.004 0.000 0.204 101 K C 1.635 178.099 176.600 -0.227 0.000 1.048 101 K CA 1.647 57.816 56.287 -0.198 0.000 0.940 101 K CB -0.408 31.988 32.500 -0.172 0.000 0.729 101 K HN 0.296 nan 8.250 nan 0.000 0.451 102 K N 0.831 121.133 120.400 -0.163 0.000 2.437 102 K HA 0.131 4.453 4.320 0.004 0.000 0.198 102 K C -0.311 176.213 176.600 -0.127 0.000 1.024 102 K CA -0.339 55.865 56.287 -0.139 0.000 1.148 102 K CB 0.167 32.609 32.500 -0.097 0.000 0.860 102 K HN 0.177 nan 8.250 nan 0.000 0.515 103 N N 1.126 119.742 118.700 -0.140 0.000 2.445 103 N HA 0.059 4.801 4.740 0.004 0.000 0.264 103 N C 0.685 176.119 175.510 -0.128 0.000 1.227 103 N CA 0.111 53.096 53.050 -0.109 0.000 0.963 103 N CB 0.849 39.285 38.487 -0.085 0.000 1.188 103 N HN -0.073 nan 8.380 nan 0.000 0.491 104 K N -0.064 120.282 120.400 -0.090 0.000 2.305 104 K HA 0.136 4.458 4.320 0.004 0.000 0.199 104 K C -0.249 176.336 176.600 -0.025 0.000 1.047 104 K CA 0.656 56.907 56.287 -0.060 0.000 0.976 104 K CB 0.293 32.770 32.500 -0.039 0.000 0.765 104 K HN 0.328 nan 8.250 nan 0.000 0.474 105 S N 0.291 115.901 115.700 -0.149 0.000 2.563 105 S HA 0.287 4.759 4.470 0.004 0.000 0.279 105 S C -1.132 173.287 174.600 -0.301 0.000 1.155 105 S CA -0.848 57.173 58.200 -0.298 0.000 0.928 105 S CB 2.369 65.297 63.200 -0.453 0.000 1.107 105 S HN -0.143 nan 8.310 nan 0.000 0.462 106 V N 2.526 122.322 119.914 -0.197 0.000 2.604 106 V HA 0.691 4.813 4.120 0.004 0.000 0.305 106 V C -0.183 175.962 176.094 0.084 0.000 1.043 106 V CA -0.409 61.899 62.300 0.014 0.000 0.888 106 V CB 2.299 34.174 31.823 0.087 0.000 0.995 106 V HN 0.906 nan 8.190 nan 0.000 0.429 107 T N 3.558 118.215 114.554 0.171 0.000 2.856 107 T HA 0.646 4.998 4.350 0.004 0.000 0.283 107 T C -0.545 174.163 174.700 0.015 0.000 1.008 107 T CA -0.401 61.770 62.100 0.118 0.000 0.997 107 T CB 1.828 70.782 68.868 0.143 0.000 0.992 107 T HN 0.371 nan 8.240 nan 0.000 0.454 108 V N 4.235 124.110 119.914 -0.066 0.000 2.483 108 V HA 0.594 4.716 4.120 0.004 0.000 0.295 108 V C -0.422 175.560 176.094 -0.187 0.000 1.035 108 V CA -0.795 61.346 62.300 -0.265 0.000 0.896 108 V CB 1.240 32.867 31.823 -0.327 0.000 0.986 108 V HN 0.666 nan 8.190 nan 0.000 0.447 109 L N 2.763 123.857 121.223 -0.216 0.000 2.381 109 L HA 0.580 4.922 4.340 0.004 0.000 0.268 109 L C -0.789 175.987 176.870 -0.157 0.000 0.997 109 L CA -0.695 54.051 54.840 -0.157 0.000 0.818 109 L CB 2.313 44.285 42.059 -0.146 0.000 1.310 109 L HN 0.501 nan 8.230 nan 0.000 0.416 110 D N 2.102 122.425 120.400 -0.128 0.000 2.393 110 D HA 0.204 4.846 4.640 0.004 0.000 0.232 110 D C 0.294 176.509 176.300 -0.143 0.000 1.192 110 D CA -0.199 53.731 54.000 -0.117 0.000 0.882 110 D CB 1.437 42.178 40.800 -0.098 0.000 1.038 110 D HN 0.315 nan 8.370 nan 0.000 0.499 111 V N 2.298 122.108 119.914 -0.173 0.000 3.063 111 V HA 0.484 4.606 4.120 0.004 0.000 0.379 111 V C 1.401 177.215 176.094 -0.466 0.000 1.310 111 V CA 0.083 62.224 62.300 -0.266 0.000 1.333 111 V CB 0.363 32.036 31.823 -0.250 0.000 1.331 111 V HN 0.401 nan 8.190 nan 0.000 0.527 112 G N 0.967 109.573 108.800 -0.323 0.000 2.464 112 G HA2 -0.095 3.867 3.960 0.004 0.000 0.217 112 G HA3 -0.095 3.867 3.960 0.004 0.000 0.217 112 G C 0.782 175.468 174.900 -0.358 0.000 1.138 112 G CA 0.843 45.728 45.100 -0.358 0.000 0.793 112 G HN 0.606 nan 8.290 nan 0.000 0.539 113 D N 1.192 121.451 120.400 -0.234 0.000 2.309 113 D HA 0.047 4.690 4.640 0.004 0.000 0.212 113 D C 2.550 178.834 176.300 -0.027 0.000 0.968 113 D CA 0.873 54.797 54.000 -0.125 0.000 0.882 113 D CB -0.057 40.658 40.800 -0.142 0.000 0.918 113 D HN 0.333 nan 8.370 nan 0.000 0.503 114 A N 0.173 122.789 122.820 -0.341 0.000 1.972 114 A HA -0.200 4.123 4.320 0.004 0.000 0.219 114 A C 1.453 178.753 177.584 -0.474 0.000 1.169 114 A CA 0.997 52.788 52.037 -0.411 0.000 0.635 114 A CB -0.809 17.724 19.000 -0.779 0.000 0.810 114 A HN 0.258 nan 8.150 nan 0.000 0.446 115 Y N -0.135 119.970 120.300 -0.324 0.000 2.242 115 Y HA -0.131 4.422 4.550 0.004 0.000 0.291 115 Y C 2.097 177.983 175.900 -0.023 0.000 1.137 115 Y CA 0.394 58.342 58.100 -0.254 0.000 1.181 115 Y CB -1.563 36.794 38.460 -0.172 0.000 0.989 115 Y HN 0.536 nan 8.280 nan 0.000 0.527 116 F N 0.021 120.037 119.950 0.110 0.000 2.257 116 F HA -0.255 4.274 4.527 0.004 0.000 0.302 116 F C 1.857 177.728 175.800 0.118 0.000 1.056 116 F CA 1.197 59.271 58.000 0.123 0.000 1.353 116 F CB -0.942 38.110 39.000 0.086 0.000 1.064 116 F HN -0.088 nan 8.300 nan 0.000 0.520 117 S N 0.746 116.004 115.700 -0.737 0.000 2.336 117 S HA -0.047 4.425 4.470 0.004 0.000 0.214 117 S C 0.942 175.427 174.600 -0.192 0.000 1.032 117 S CA 0.777 58.581 58.200 -0.659 0.000 1.001 117 S CB -0.686 62.319 63.200 -0.325 0.000 0.953 117 S HN 0.153 nan 8.310 nan 0.000 0.430 118 V N 5.216 125.133 119.914 0.005 0.000 2.599 118 V HA 0.154 4.277 4.120 0.004 0.000 0.300 118 V C -1.902 174.225 176.094 0.056 0.000 1.034 118 V CA -1.499 60.844 62.300 0.072 0.000 1.115 118 V CB -0.260 31.668 31.823 0.175 0.000 0.934 118 V HN 0.313 nan 8.190 nan 0.000 0.485 119 P HA 0.257 nan 4.420 nan 0.000 0.274 119 P C -0.883 176.450 177.300 0.054 0.000 1.246 119 P CA -0.530 62.600 63.100 0.049 0.000 0.795 119 P CB 1.342 33.063 31.700 0.036 0.000 1.006 120 L N 1.726 122.983 121.223 0.056 0.000 2.287 120 L HA 0.372 4.714 4.340 0.004 0.000 0.287 120 L C -0.092 176.807 176.870 0.048 0.000 1.022 120 L CA -0.597 54.268 54.840 0.041 0.000 0.814 120 L CB 0.366 42.441 42.059 0.027 0.000 1.217 120 L HN 0.240 nan 8.230 nan 0.000 0.420 121 D N 3.328 123.757 120.400 0.048 0.000 3.061 121 D HA -0.179 4.464 4.640 0.004 0.000 0.226 121 D C 1.212 177.558 176.300 0.076 0.000 1.168 121 D CA 1.161 55.200 54.000 0.065 0.000 0.822 121 D CB 0.806 41.654 40.800 0.081 0.000 1.152 121 D HN 0.802 nan 8.370 nan 0.000 0.555 122 E N 2.327 122.557 120.200 0.049 0.000 2.284 122 E HA -0.267 4.085 4.350 0.004 0.000 0.200 122 E C 0.781 177.388 176.600 0.011 0.000 1.008 122 E CA 1.374 57.791 56.400 0.029 0.000 0.829 122 E CB 0.025 29.736 29.700 0.018 0.000 0.744 122 E HN 0.443 nan 8.360 nan 0.000 0.491 123 D N -0.578 119.844 120.400 0.037 0.000 2.289 123 D HA -0.029 4.613 4.640 0.004 0.000 0.207 123 D C 1.066 177.340 176.300 -0.043 0.000 0.966 123 D CA 0.526 54.530 54.000 0.006 0.000 0.868 123 D CB -0.043 40.790 40.800 0.054 0.000 0.943 123 D HN 0.226 nan 8.370 nan 0.000 0.514 124 F N 1.462 121.339 119.950 -0.121 0.000 2.530 124 F HA 0.113 4.642 4.527 0.004 0.000 0.292 124 F C 2.126 177.773 175.800 -0.254 0.000 1.109 124 F CA 0.206 58.118 58.000 -0.146 0.000 1.450 124 F CB 0.229 39.197 39.000 -0.054 0.000 1.114 124 F HN -0.270 nan 8.300 nan 0.000 0.560 125 R N 1.232 121.700 120.500 -0.054 0.000 2.168 125 R HA -0.312 4.031 4.340 0.004 0.000 0.242 125 R C 2.248 178.444 176.300 -0.174 0.000 1.123 125 R CA 2.753 58.811 56.100 -0.069 0.000 0.928 125 R CB -0.890 29.399 30.300 -0.018 0.000 0.873 125 R HN 0.326 nan 8.270 nan 0.000 0.434 126 K N -0.207 120.026 120.400 -0.278 0.000 2.148 126 K HA -0.287 4.036 4.320 0.004 0.000 0.213 126 K C 1.870 178.396 176.600 -0.124 0.000 1.050 126 K CA 2.422 58.579 56.287 -0.217 0.000 0.932 126 K CB -0.873 31.457 32.500 -0.283 0.000 0.717 126 K HN 0.294 nan 8.250 nan 0.000 0.462 127 Y N 2.363 122.468 120.300 -0.325 0.000 2.403 127 Y HA -0.095 4.457 4.550 0.004 0.000 0.291 127 Y C 2.684 178.491 175.900 -0.155 0.000 1.143 127 Y CA 1.297 59.106 58.100 -0.485 0.000 1.257 127 Y CB -1.066 36.827 38.460 -0.946 0.000 0.984 127 Y HN 0.416 nan 8.280 nan 0.000 0.550 128 T N -2.218 112.387 114.554 0.084 0.000 3.129 128 T HA 0.412 4.764 4.350 0.004 0.000 0.251 128 T C 0.990 175.947 174.700 0.429 0.000 1.117 128 T CA 0.121 62.417 62.100 0.327 0.000 1.034 128 T CB -0.695 68.345 68.868 0.286 0.000 0.968 128 T HN 0.243 nan 8.240 nan 0.000 0.526 129 A N 1.801 124.765 122.820 0.239 0.000 2.587 129 A HA 0.470 4.792 4.320 0.004 0.000 0.233 129 A C 0.042 177.757 177.584 0.218 0.000 1.049 129 A CA -0.149 51.963 52.037 0.125 0.000 0.754 129 A CB -0.600 18.449 19.000 0.082 0.000 0.977 129 A HN 0.838 nan 8.150 nan 0.000 0.509 130 F N -1.091 118.926 119.950 0.111 0.000 2.662 130 F HA 0.813 5.342 4.527 0.004 0.000 0.312 130 F C -0.449 175.367 175.800 0.027 0.000 1.113 130 F CA -0.839 57.188 58.000 0.045 0.000 0.951 130 F CB 1.230 40.248 39.000 0.030 0.000 1.344 130 F HN 0.381 nan 8.300 nan 0.000 0.462 131 T N 2.449 117.150 114.554 0.245 0.000 2.886 131 T HA 0.619 4.971 4.350 0.004 0.000 0.292 131 T C -0.676 174.098 174.700 0.124 0.000 1.012 131 T CA -0.433 61.727 62.100 0.100 0.000 0.982 131 T CB 1.577 70.446 68.868 0.001 0.000 1.018 131 T HN 0.602 nan 8.240 nan 0.000 0.451 132 I N 5.499 126.131 120.570 0.103 0.000 2.307 132 I HA 0.310 4.482 4.170 0.004 0.000 0.289 132 I C -1.870 174.246 176.117 -0.002 0.000 1.021 132 I CA -2.358 58.979 61.300 0.062 0.000 1.224 132 I CB 1.400 39.463 38.000 0.104 0.000 1.376 132 I HN 0.338 nan 8.210 nan 0.000 0.470 133 P HA 0.129 nan 4.420 nan 0.000 0.274 133 P C -0.747 176.532 177.300 -0.035 0.000 1.260 133 P CA -0.275 62.803 63.100 -0.037 0.000 0.793 133 P CB 0.964 32.638 31.700 -0.044 0.000 1.048 134 S N -0.752 114.928 115.700 -0.034 0.000 2.538 134 S HA 0.525 4.998 4.470 0.004 0.000 0.288 134 S C -0.035 174.548 174.600 -0.030 0.000 1.108 134 S CA -0.875 57.306 58.200 -0.033 0.000 0.971 134 S CB 0.258 63.439 63.200 -0.032 0.000 1.041 134 S HN 0.186 nan 8.310 nan 0.000 0.483 135 I N 2.890 123.442 120.570 -0.030 0.000 2.775 135 I HA 0.155 4.327 4.170 0.004 0.000 0.290 135 I C 1.336 177.440 176.117 -0.022 0.000 1.203 135 I CA 0.652 61.937 61.300 -0.026 0.000 1.433 135 I CB -0.563 37.422 38.000 -0.025 0.000 1.354 135 I HN 0.941 nan 8.210 nan 0.000 0.579 136 N N 4.710 123.398 118.700 -0.020 0.000 2.714 136 N HA -0.284 4.458 4.740 0.004 0.000 0.250 136 N C 0.085 175.584 175.510 -0.018 0.000 1.117 136 N CA 1.137 54.176 53.050 -0.018 0.000 0.719 136 N CB -1.035 37.443 38.487 -0.016 0.000 1.081 136 N HN 0.810 nan 8.380 nan 0.000 0.557 137 N N -1.311 117.377 118.700 -0.020 0.000 2.681 137 N HA -0.265 4.477 4.740 0.004 0.000 0.250 137 N C 0.574 176.071 175.510 -0.022 0.000 1.133 137 N CA 1.405 54.442 53.050 -0.021 0.000 0.732 137 N CB -1.227 37.249 38.487 -0.019 0.000 1.107 137 N HN 0.916 nan 8.380 nan 0.000 0.559 138 E N -0.022 120.165 120.200 -0.022 0.000 2.526 138 E HA 0.003 4.355 4.350 0.004 0.000 0.198 138 E C 0.594 177.179 176.600 -0.025 0.000 1.091 138 E CA 0.970 57.357 56.400 -0.022 0.000 0.880 138 E CB 0.313 30.001 29.700 -0.020 0.000 0.873 138 E HN 0.384 nan 8.360 nan 0.000 0.527 139 T N -1.371 113.166 114.554 -0.028 0.000 2.831 139 T HA 0.305 4.657 4.350 0.004 0.000 0.333 139 T C -2.946 171.731 174.700 -0.039 0.000 1.684 139 T CA -1.453 60.626 62.100 -0.034 0.000 1.049 139 T CB 1.291 70.138 68.868 -0.036 0.000 1.518 139 T HN -0.055 nan 8.240 nan 0.000 0.491 140 P HA 0.434 nan 4.420 nan 0.000 0.275 140 P C 0.641 177.905 177.300 -0.060 0.000 1.266 140 P CA -0.092 62.977 63.100 -0.053 0.000 0.793 140 P CB 0.039 31.703 31.700 -0.061 0.000 1.074 141 G N -0.340 108.421 108.800 -0.065 0.000 2.621 141 G HA2 0.450 4.412 3.960 0.004 0.000 0.271 141 G HA3 0.450 4.412 3.960 0.004 0.000 0.271 141 G C -0.291 174.547 174.900 -0.103 0.000 1.236 141 G CA -0.818 44.242 45.100 -0.066 0.000 0.958 141 G HN 0.431 nan 8.290 nan 0.000 0.512 142 I N 0.963 121.469 120.570 -0.106 0.000 2.312 142 I HA 0.320 4.492 4.170 0.004 0.000 0.290 142 I C 0.112 176.036 176.117 -0.322 0.000 1.008 142 I CA -0.575 60.597 61.300 -0.213 0.000 1.226 142 I CB 1.224 39.151 38.000 -0.122 0.000 1.371 142 I HN 0.173 nan 8.210 nan 0.000 0.468 143 R N 5.935 126.161 120.500 -0.457 0.000 2.407 143 R HA 0.616 4.958 4.340 0.004 0.000 0.303 143 R C -1.351 174.510 176.300 -0.731 0.000 0.981 143 R CA -0.700 55.117 56.100 -0.471 0.000 0.905 143 R CB 1.774 31.896 30.300 -0.297 0.000 1.099 143 R HN 0.442 nan 8.270 nan 0.000 0.459 144 Y N -0.053 119.871 120.300 -0.627 0.000 2.669 144 Y HA 0.284 4.836 4.550 0.004 0.000 0.335 144 Y C -0.208 175.303 175.900 -0.649 0.000 1.116 144 Y CA -0.917 56.786 58.100 -0.662 0.000 1.081 144 Y CB 2.109 40.046 38.460 -0.872 0.000 1.297 144 Y HN 0.454 nan 8.280 nan 0.000 0.484 145 Q N -0.222 119.485 119.800 -0.154 0.000 2.353 145 Q HA 0.466 4.809 4.340 0.004 0.000 0.275 145 Q C -2.129 173.933 176.000 0.104 0.000 1.029 145 Q CA -1.059 54.749 55.803 0.010 0.000 0.848 145 Q CB 1.833 30.577 28.738 0.010 0.000 1.390 145 Q HN 0.609 nan 8.270 nan 0.000 0.401 146 Y N 1.772 122.166 120.300 0.157 0.000 2.597 146 Y HA 0.037 4.589 4.550 0.004 0.000 0.336 146 Y C 0.762 176.699 175.900 0.060 0.000 1.216 146 Y CA 1.001 59.181 58.100 0.134 0.000 1.463 146 Y CB 0.802 39.340 38.460 0.130 0.000 1.303 146 Y HN 0.811 nan 8.280 nan 0.000 0.576 147 N N 0.190 119.006 118.700 0.193 0.000 2.294 147 N HA 0.131 4.874 4.740 0.004 0.000 0.186 147 N C -0.747 174.846 175.510 0.138 0.000 1.107 147 N CA 0.062 53.185 53.050 0.122 0.000 0.884 147 N CB 0.789 39.321 38.487 0.075 0.000 1.030 147 N HN 0.366 nan 8.380 nan 0.000 0.482 148 V N -2.130 117.916 119.914 0.221 0.000 3.164 148 V HA 0.503 4.626 4.120 0.004 0.000 0.313 148 V C -0.146 176.053 176.094 0.175 0.000 1.188 148 V CA -1.282 61.130 62.300 0.188 0.000 1.058 148 V CB 1.099 33.045 31.823 0.205 0.000 1.110 148 V HN -0.128 nan 8.190 nan 0.000 0.453 149 L N 1.936 123.226 121.223 0.111 0.000 2.525 149 L HA 0.339 4.682 4.340 0.004 0.000 0.278 149 L C -2.261 174.582 176.870 -0.046 0.000 1.218 149 L CA -0.878 53.969 54.840 0.012 0.000 0.878 149 L CB 0.308 42.359 42.059 -0.013 0.000 1.127 149 L HN 0.543 nan 8.230 nan 0.000 0.492 150 P HA 0.271 nan 4.420 nan 0.000 0.296 150 P C -1.369 175.813 177.300 -0.198 0.000 1.301 150 P CA -0.875 61.861 63.100 -0.608 0.000 0.862 150 P CB 1.057 32.032 31.700 -1.207 0.000 1.046 151 Q N 0.834 120.659 119.800 0.042 0.000 2.373 151 Q HA 0.398 4.741 4.340 0.004 0.000 0.255 151 Q C 1.097 177.226 176.000 0.215 0.000 0.980 151 Q CA 0.536 56.463 55.803 0.206 0.000 0.882 151 Q CB 0.068 28.939 28.738 0.222 0.000 1.249 151 Q HN 0.870 nan 8.270 nan 0.000 0.438 152 G N 1.234 110.169 108.800 0.225 0.000 2.176 152 G HA2 -0.262 3.700 3.960 0.004 0.000 0.253 152 G HA3 -0.262 3.700 3.960 0.004 0.000 0.253 152 G C -0.664 174.446 174.900 0.350 0.000 0.979 152 G CA 0.027 45.326 45.100 0.331 0.000 0.641 152 G HN 0.664 nan 8.290 nan 0.000 0.530 153 W N 2.714 123.904 121.300 -0.183 0.000 2.351 153 W HA 0.607 5.269 4.660 0.004 0.000 0.311 153 W C 1.497 177.871 176.519 -0.241 0.000 1.168 153 W CA -0.877 56.239 57.345 -0.381 0.000 1.200 153 W CB 0.890 29.898 29.460 -0.753 0.000 1.221 153 W HN 0.209 nan 8.180 nan 0.000 0.519 154 K N 2.985 123.032 120.400 -0.588 0.000 2.097 154 K HA -0.073 4.249 4.320 0.004 0.000 0.206 154 K C 1.556 177.614 176.600 -0.903 0.000 1.049 154 K CA 1.764 57.713 56.287 -0.562 0.000 0.933 154 K CB -0.681 31.632 32.500 -0.311 0.000 0.717 154 K HN 0.628 nan 8.250 nan 0.000 0.442 155 G N 0.185 107.867 108.800 -1.863 0.000 2.776 155 G HA2 -0.091 3.872 3.960 0.004 0.000 0.209 155 G HA3 -0.091 3.872 3.960 0.004 0.000 0.209 155 G C 0.962 175.041 174.900 -1.369 0.000 1.145 155 G CA 0.239 44.182 45.100 -1.928 0.000 0.791 155 G HN 0.323 nan 8.290 nan 0.000 0.530 156 S N 1.105 116.227 115.700 -0.963 0.000 2.339 156 S HA 0.020 4.492 4.470 0.004 0.000 0.213 156 S C 0.262 174.476 174.600 -0.642 0.000 1.033 156 S CA 0.926 58.659 58.200 -0.777 0.000 0.950 156 S CB -0.339 62.176 63.200 -1.142 0.000 0.893 156 S HN 0.315 nan 8.310 nan 0.000 0.492 157 P HA -0.070 nan 4.420 nan 0.000 0.218 157 P C 1.178 178.448 177.300 -0.050 0.000 1.148 157 P CA 1.457 64.550 63.100 -0.012 0.000 0.822 157 P CB -0.088 31.632 31.700 0.033 0.000 0.784 158 A N 0.673 123.322 122.820 -0.285 0.000 1.845 158 A HA -0.148 4.174 4.320 0.004 0.000 0.215 158 A C 2.371 179.751 177.584 -0.340 0.000 1.195 158 A CA 1.534 53.360 52.037 -0.352 0.000 0.616 158 A CB -1.650 16.890 19.000 -0.766 0.000 0.832 158 A HN 0.122 nan 8.150 nan 0.000 0.443 159 I N -1.917 118.370 120.570 -0.472 0.000 2.850 159 I HA -0.175 3.997 4.170 0.004 0.000 0.266 159 I C 1.606 177.705 176.117 -0.030 0.000 1.257 159 I CA 1.030 62.157 61.300 -0.290 0.000 1.465 159 I CB -0.048 37.776 38.000 -0.294 0.000 1.091 159 I HN 0.451 nan 8.210 nan 0.000 0.467 160 F N 0.066 119.938 119.950 -0.130 0.000 2.668 160 F HA 0.132 4.661 4.527 0.004 0.000 0.301 160 F C 1.897 177.684 175.800 -0.021 0.000 1.106 160 F CA -0.181 57.809 58.000 -0.016 0.000 1.289 160 F CB 0.112 39.195 39.000 0.138 0.000 1.006 160 F HN -0.106 nan 8.300 nan 0.000 0.535 161 Q N 0.636 120.457 119.800 0.036 0.000 2.079 161 Q HA -0.139 4.203 4.340 0.004 0.000 0.200 161 Q C 2.420 178.371 176.000 -0.082 0.000 0.974 161 Q CA 2.302 58.109 55.803 0.007 0.000 0.840 161 Q CB -0.302 28.447 28.738 0.017 0.000 0.898 161 Q HN 0.477 nan 8.270 nan 0.000 0.430 162 S N -0.950 114.681 115.700 -0.114 0.000 2.351 162 S HA -0.158 4.315 4.470 0.004 0.000 0.220 162 S C 2.150 176.617 174.600 -0.221 0.000 1.035 162 S CA 1.465 59.591 58.200 -0.123 0.000 1.031 162 S CB -0.891 62.250 63.200 -0.099 0.000 0.928 162 S HN 0.333 nan 8.310 nan 0.000 0.433 163 S N 1.735 117.203 115.700 -0.387 0.000 2.402 163 S HA -0.096 4.376 4.470 0.004 0.000 0.233 163 S C 1.797 176.016 174.600 -0.635 0.000 1.030 163 S CA 1.686 59.530 58.200 -0.595 0.000 1.003 163 S CB -0.541 62.048 63.200 -1.017 0.000 0.813 163 S HN 0.502 nan 8.310 nan 0.000 0.477 164 M N 2.431 121.714 119.600 -0.529 0.000 2.098 164 M HA -0.074 4.408 4.480 0.004 0.000 0.262 164 M C 2.370 178.573 176.300 -0.163 0.000 1.072 164 M CA 2.083 57.242 55.300 -0.236 0.000 1.133 164 M CB -1.497 31.141 32.600 0.064 0.000 1.344 164 M HN 0.436 nan 8.290 nan 0.000 0.414 165 T N -1.274 113.218 114.554 -0.104 0.000 2.635 165 T HA -0.242 4.110 4.350 0.004 0.000 0.267 165 T C 1.892 176.550 174.700 -0.070 0.000 1.040 165 T CA 1.990 64.060 62.100 -0.051 0.000 1.156 165 T CB -0.662 68.192 68.868 -0.023 0.000 0.863 165 T HN 0.446 nan 8.240 nan 0.000 0.430 166 K N 1.274 121.613 120.400 -0.102 0.000 1.990 166 K HA -0.139 4.184 4.320 0.004 0.000 0.225 166 K C 2.370 178.911 176.600 -0.099 0.000 1.053 166 K CA 2.223 58.465 56.287 -0.076 0.000 0.982 166 K CB -0.828 31.618 32.500 -0.090 0.000 0.734 166 K HN 0.664 nan 8.250 nan 0.000 0.448 167 I N -0.065 120.326 120.570 -0.299 0.000 2.597 167 I HA -0.277 3.895 4.170 0.004 0.000 0.262 167 I C 1.489 177.462 176.117 -0.241 0.000 1.194 167 I CA 1.434 62.428 61.300 -0.511 0.000 1.437 167 I CB -0.081 37.248 38.000 -1.118 0.000 1.096 167 I HN 0.155 nan 8.210 nan 0.000 0.451 168 L N 0.391 121.541 121.223 -0.121 0.000 2.200 168 L HA 0.021 4.364 4.340 0.004 0.000 0.200 168 L C 2.460 179.424 176.870 0.156 0.000 1.072 168 L CA 0.652 55.489 54.840 -0.005 0.000 0.787 168 L CB -0.615 41.430 42.059 -0.023 0.000 0.957 168 L HN 0.183 nan 8.230 nan 0.000 0.459 169 E N 0.661 120.927 120.200 0.110 0.000 2.164 169 E HA -0.306 4.047 4.350 0.004 0.000 0.233 169 E C -0.623 176.071 176.600 0.158 0.000 1.073 169 E CA 2.282 58.752 56.400 0.117 0.000 0.941 169 E CB -1.548 28.201 29.700 0.081 0.000 0.820 169 E HN 0.353 nan 8.360 nan 0.000 0.486 170 P HA -0.220 nan 4.420 nan 0.000 0.219 170 P C 1.085 178.475 177.300 0.150 0.000 1.151 170 P CA 1.346 64.530 63.100 0.140 0.000 0.850 170 P CB -0.110 31.669 31.700 0.132 0.000 0.784 171 F N -0.833 119.215 119.950 0.163 0.000 2.473 171 F HA 0.068 4.597 4.527 0.004 0.000 0.294 171 F C 2.166 178.022 175.800 0.094 0.000 1.103 171 F CA 0.721 58.816 58.000 0.158 0.000 1.442 171 F CB 0.015 39.185 39.000 0.283 0.000 1.097 171 F HN -0.298 nan 8.300 nan 0.000 0.547 172 R N 0.034 120.656 120.500 0.204 0.000 2.073 172 R HA -0.085 4.258 4.340 0.004 0.000 0.229 172 R C 1.967 178.269 176.300 0.005 0.000 1.120 172 R CA 1.307 57.476 56.100 0.116 0.000 0.967 172 R CB -0.171 30.209 30.300 0.133 0.000 0.862 172 R HN 0.038 nan 8.270 nan 0.000 0.436 173 K N 0.867 121.270 120.400 0.005 0.000 2.057 173 K HA -0.106 4.217 4.320 0.004 0.000 0.206 173 K C 2.068 178.626 176.600 -0.070 0.000 1.050 173 K CA 1.401 57.677 56.287 -0.019 0.000 0.935 173 K CB -0.164 32.337 32.500 0.000 0.000 0.715 173 K HN 0.196 nan 8.250 nan 0.000 0.439 174 Q N 0.196 119.922 119.800 -0.123 0.000 2.084 174 Q HA -0.077 4.266 4.340 0.004 0.000 0.202 174 Q C -0.289 175.575 176.000 -0.226 0.000 0.978 174 Q CA 1.217 56.910 55.803 -0.184 0.000 0.844 174 Q CB -0.097 28.482 28.738 -0.264 0.000 0.898 174 Q HN 0.301 nan 8.270 nan 0.000 0.426 175 N N 0.347 118.870 118.700 -0.294 0.000 2.716 175 N HA 0.121 4.863 4.740 0.004 0.000 0.253 175 N C -2.376 173.077 175.510 -0.096 0.000 1.170 175 N CA -1.025 51.891 53.050 -0.223 0.000 0.807 175 N CB 1.601 39.876 38.487 -0.353 0.000 1.183 175 N HN 0.000 nan 8.380 nan 0.000 0.524 176 P HA 0.029 nan 4.420 nan 0.000 0.255 176 P C -0.008 177.296 177.300 0.006 0.000 1.248 176 P CA 0.584 63.678 63.100 -0.009 0.000 0.807 176 P CB 0.543 32.236 31.700 -0.013 0.000 1.150 177 D N -0.395 120.007 120.400 0.003 0.000 2.339 177 D HA 0.109 4.751 4.640 0.004 0.000 0.217 177 D C 0.421 176.746 176.300 0.040 0.000 1.050 177 D CA 0.142 54.151 54.000 0.015 0.000 0.856 177 D CB -0.106 40.699 40.800 0.010 0.000 0.922 177 D HN 0.106 nan 8.370 nan 0.000 0.518 178 I N 1.111 121.718 120.570 0.062 0.000 2.354 178 I HA 0.252 4.424 4.170 0.004 0.000 0.292 178 I C -0.521 175.671 176.117 0.125 0.000 0.989 178 I CA -0.964 60.407 61.300 0.118 0.000 1.188 178 I CB 2.058 40.170 38.000 0.188 0.000 1.342 178 I HN -0.261 nan 8.210 nan 0.000 0.457 179 V N 7.412 127.396 119.914 0.117 0.000 2.532 179 V HA 0.500 4.622 4.120 0.004 0.000 0.295 179 V C -0.024 176.161 176.094 0.152 0.000 1.041 179 V CA -0.526 61.839 62.300 0.109 0.000 0.926 179 V CB 2.001 33.859 31.823 0.058 0.000 0.992 179 V HN 0.461 nan 8.190 nan 0.000 0.457 180 I N 4.246 124.912 120.570 0.161 0.000 2.499 180 I HA 0.454 4.627 4.170 0.004 0.000 0.288 180 I C -1.375 174.900 176.117 0.262 0.000 1.048 180 I CA -0.569 60.844 61.300 0.188 0.000 1.062 180 I CB 1.888 39.971 38.000 0.138 0.000 1.238 180 I HN 0.693 nan 8.210 nan 0.000 0.426 181 Y N 6.131 126.529 120.300 0.163 0.000 2.391 181 Y HA 0.423 4.975 4.550 0.004 0.000 0.341 181 Y C -0.893 175.180 175.900 0.289 0.000 0.965 181 Y CA -0.740 57.477 58.100 0.196 0.000 1.067 181 Y CB 1.850 40.420 38.460 0.185 0.000 1.199 181 Y HN 0.529 nan 8.280 nan 0.000 0.450 182 Q N 6.089 125.944 119.800 0.092 0.000 2.340 182 Q HA 0.222 4.564 4.340 0.004 0.000 0.259 182 Q C -2.225 173.634 176.000 -0.236 0.000 0.964 182 Q CA -0.801 54.966 55.803 -0.059 0.000 0.900 182 Q CB 1.186 29.979 28.738 0.092 0.000 1.228 182 Q HN 0.801 nan 8.270 nan 0.000 0.449 183 Y N 7.034 127.205 120.300 -0.216 0.000 2.338 183 Y HA 0.223 4.776 4.550 0.004 0.000 0.328 183 Y C 0.206 176.196 175.900 0.149 0.000 0.965 183 Y CA -0.475 57.588 58.100 -0.061 0.000 1.208 183 Y CB 0.639 39.069 38.460 -0.051 0.000 1.132 183 Y HN 0.861 nan 8.280 nan 0.000 0.469 184 M N 1.549 120.951 119.600 -0.329 0.000 7.319 184 M HA -0.412 4.070 4.480 0.004 0.000 0.312 184 M C 0.617 177.005 176.300 0.147 0.000 0.480 184 M CA 2.162 57.416 55.300 -0.077 0.000 1.311 184 M CB -1.466 31.171 32.600 0.062 0.000 0.421 184 M HN 0.696 nan 8.290 nan 0.000 0.740 185 D N 0.751 121.288 120.400 0.229 0.000 2.355 185 D HA 0.121 4.763 4.640 0.004 0.000 0.218 185 D C 0.025 176.365 176.300 0.067 0.000 1.004 185 D CA 0.654 54.757 54.000 0.171 0.000 0.880 185 D CB -0.133 40.763 40.800 0.161 0.000 0.911 185 D HN 0.353 nan 8.370 nan 0.000 0.528 186 D N 0.122 120.608 120.400 0.144 0.000 2.253 186 D HA 0.387 5.029 4.640 0.004 0.000 0.249 186 D C -0.383 175.884 176.300 -0.056 0.000 1.049 186 D CA -0.443 53.569 54.000 0.019 0.000 0.929 186 D CB 1.731 42.574 40.800 0.072 0.000 1.176 186 D HN -0.129 nan 8.370 nan 0.000 0.437 187 L N 2.095 123.196 121.223 -0.204 0.000 2.372 187 L HA 0.305 4.647 4.340 0.004 0.000 0.274 187 L C -1.569 175.159 176.870 -0.237 0.000 0.988 187 L CA -0.595 54.167 54.840 -0.130 0.000 0.833 187 L CB 0.998 42.993 42.059 -0.107 0.000 1.236 187 L HN 0.270 nan 8.230 nan 0.000 0.410 188 Y N 4.151 124.482 120.300 0.051 0.000 2.385 188 Y HA 0.536 5.088 4.550 0.004 0.000 0.341 188 Y C -0.105 175.861 175.900 0.111 0.000 0.965 188 Y CA -0.744 57.415 58.100 0.098 0.000 1.180 188 Y CB 1.396 39.944 38.460 0.146 0.000 1.139 188 Y HN 0.195 nan 8.280 nan 0.000 0.502 189 V N 3.192 123.214 119.914 0.180 0.000 2.370 189 V HA 0.747 4.869 4.120 0.004 0.000 0.283 189 V C 0.351 176.570 176.094 0.208 0.000 1.023 189 V CA -0.767 61.633 62.300 0.167 0.000 0.857 189 V CB 1.332 33.211 31.823 0.094 0.000 0.985 189 V HN 0.907 nan 8.190 nan 0.000 0.443 190 G N 2.814 111.723 108.800 0.182 0.000 2.609 190 G HA2 0.679 4.642 3.960 0.004 0.000 0.308 190 G HA3 0.679 4.642 3.960 0.004 0.000 0.308 190 G C -0.428 174.545 174.900 0.121 0.000 1.369 190 G CA -0.059 45.120 45.100 0.131 0.000 0.958 190 G HN 0.929 nan 8.290 nan 0.000 0.499 191 S N 0.399 116.166 115.700 0.112 0.000 2.806 191 S HA 0.633 5.105 4.470 0.004 0.000 0.306 191 S C -0.420 174.197 174.600 0.030 0.000 1.167 191 S CA -0.646 57.620 58.200 0.110 0.000 0.847 191 S CB 2.254 65.596 63.200 0.237 0.000 1.216 191 S HN 0.284 nan 8.310 nan 0.000 0.532 192 D N 0.133 120.556 120.400 0.039 0.000 2.500 192 D HA 0.343 4.985 4.640 0.004 0.000 0.217 192 D C 0.040 176.356 176.300 0.027 0.000 1.159 192 D CA -0.225 53.780 54.000 0.009 0.000 0.828 192 D CB 0.069 40.869 40.800 0.001 0.000 1.039 192 D HN 0.431 nan 8.370 nan 0.000 0.512 193 L N 1.425 122.691 121.223 0.071 0.000 2.479 193 L HA 0.202 4.544 4.340 0.004 0.000 0.270 193 L C 0.989 177.908 176.870 0.081 0.000 1.236 193 L CA -0.444 54.447 54.840 0.086 0.000 0.823 193 L CB -0.016 42.123 42.059 0.133 0.000 1.098 193 L HN 0.069 nan 8.230 nan 0.000 0.500 194 E N 0.719 120.962 120.200 0.073 0.000 2.392 194 E HA 0.038 4.390 4.350 0.004 0.000 0.259 194 E C 0.851 177.518 176.600 0.111 0.000 1.108 194 E CA -0.446 55.992 56.400 0.063 0.000 0.916 194 E CB 0.697 30.424 29.700 0.045 0.000 0.989 194 E HN 0.470 nan 8.360 nan 0.000 0.432 195 I N 2.859 123.488 120.570 0.099 0.000 2.132 195 I HA -0.309 3.863 4.170 0.004 0.000 0.238 195 I C 1.843 178.060 176.117 0.167 0.000 1.012 195 I CA 2.931 64.319 61.300 0.147 0.000 1.288 195 I CB -1.024 37.040 38.000 0.106 0.000 0.997 195 I HN 0.817 nan 8.210 nan 0.000 0.402 196 G N -1.211 107.653 108.800 0.106 0.000 2.421 196 G HA2 -0.282 3.680 3.960 0.004 0.000 0.216 196 G HA3 -0.282 3.680 3.960 0.004 0.000 0.216 196 G C 1.517 176.467 174.900 0.082 0.000 1.171 196 G CA 0.913 46.062 45.100 0.083 0.000 0.775 196 G HN 0.621 nan 8.290 nan 0.000 0.543 197 Q N -0.842 119.011 119.800 0.089 0.000 2.224 197 Q HA -0.047 4.295 4.340 0.004 0.000 0.203 197 Q C 2.132 178.196 176.000 0.106 0.000 0.970 197 Q CA 1.254 57.105 55.803 0.080 0.000 0.865 197 Q CB -0.143 28.638 28.738 0.072 0.000 0.922 197 Q HN 0.789 nan 8.270 nan 0.000 0.445 198 H N 0.917 120.021 119.070 0.057 0.000 2.268 198 H HA 0.037 4.596 4.556 0.004 0.000 0.304 198 H C 1.908 177.280 175.328 0.073 0.000 1.064 198 H CA 1.553 57.642 56.048 0.069 0.000 1.316 198 H CB 0.166 29.969 29.762 0.068 0.000 1.386 198 H HN -0.038 nan 8.280 nan 0.000 0.496 199 R N -0.330 120.109 120.500 -0.102 0.000 2.117 199 R HA -0.132 4.211 4.340 0.004 0.000 0.243 199 R C 2.446 178.691 176.300 -0.092 0.000 1.143 199 R CA 1.938 57.952 56.100 -0.143 0.000 0.968 199 R CB -0.609 29.716 30.300 0.042 0.000 0.863 199 R HN 0.658 nan 8.270 nan 0.000 0.444 200 T N -0.677 113.862 114.554 -0.024 0.000 2.821 200 T HA -0.124 4.228 4.350 0.004 0.000 0.267 200 T C 1.854 176.562 174.700 0.014 0.000 1.046 200 T CA 1.141 63.244 62.100 0.004 0.000 1.139 200 T CB -0.074 68.809 68.868 0.026 0.000 0.871 200 T HN 0.010 nan 8.240 nan 0.000 0.454 201 K N 0.539 120.945 120.400 0.009 0.000 2.283 201 K HA 0.164 4.486 4.320 0.004 0.000 0.202 201 K C 1.955 178.627 176.600 0.119 0.000 1.048 201 K CA 0.506 56.847 56.287 0.091 0.000 0.948 201 K CB -0.483 32.073 32.500 0.093 0.000 0.742 201 K HN 0.324 nan 8.250 nan 0.000 0.458 202 I N 0.806 121.327 120.570 -0.081 0.000 2.333 202 I HA -0.129 4.043 4.170 0.004 0.000 0.246 202 I C 2.064 178.127 176.117 -0.090 0.000 1.106 202 I CA 1.094 62.312 61.300 -0.138 0.000 1.411 202 I CB -0.781 37.068 38.000 -0.252 0.000 1.082 202 I HN 0.279 nan 8.210 nan 0.000 0.420 203 E N 0.915 121.087 120.200 -0.046 0.000 2.153 203 E HA -0.248 4.104 4.350 0.004 0.000 0.194 203 E C 1.971 178.589 176.600 0.031 0.000 0.988 203 E CA 0.866 57.257 56.400 -0.015 0.000 0.811 203 E CB 0.013 29.713 29.700 -0.001 0.000 0.746 203 E HN 0.503 nan 8.360 nan 0.000 0.466 204 E N 0.059 120.315 120.200 0.094 0.000 2.204 204 E HA -0.140 4.213 4.350 0.004 0.000 0.194 204 E C 2.020 178.763 176.600 0.238 0.000 0.989 204 E CA 0.340 56.865 56.400 0.208 0.000 0.824 204 E CB 0.063 29.942 29.700 0.298 0.000 0.756 204 E HN 0.167 nan 8.360 nan 0.000 0.477 205 L N 0.857 122.048 121.223 -0.054 0.000 2.127 205 L HA -0.033 4.309 4.340 0.004 0.000 0.203 205 L C 2.446 179.157 176.870 -0.265 0.000 1.080 205 L CA 1.387 55.875 54.840 -0.587 0.000 0.768 205 L CB -0.736 40.698 42.059 -1.041 0.000 0.924 205 L HN 0.093 nan 8.230 nan 0.000 0.444 206 R N -0.000 120.405 120.500 -0.157 0.000 2.088 206 R HA -0.228 4.114 4.340 0.004 0.000 0.232 206 R C 2.337 178.635 176.300 -0.003 0.000 1.136 206 R CA 2.249 58.292 56.100 -0.094 0.000 0.926 206 R CB -0.326 29.935 30.300 -0.066 0.000 0.837 206 R HN 0.452 nan 8.270 nan 0.000 0.429 207 Q N -0.836 118.991 119.800 0.046 0.000 2.142 207 Q HA -0.333 4.009 4.340 0.004 0.000 0.213 207 Q C 2.123 178.242 176.000 0.198 0.000 1.004 207 Q CA 2.347 58.212 55.803 0.104 0.000 0.883 207 Q CB -0.436 28.364 28.738 0.104 0.000 0.939 207 Q HN 0.642 nan 8.270 nan 0.000 0.413 208 H N -0.574 118.555 119.070 0.100 0.000 2.319 208 H HA -0.173 4.386 4.556 0.004 0.000 0.299 208 H C 1.949 177.429 175.328 0.254 0.000 1.092 208 H CA 0.995 57.154 56.048 0.186 0.000 1.302 208 H CB 0.201 30.067 29.762 0.174 0.000 1.373 208 H HN 0.156 nan 8.280 nan 0.000 0.497 209 L N 0.701 121.934 121.223 0.017 0.000 2.027 209 L HA -0.137 4.206 4.340 0.004 0.000 0.206 209 L C 2.527 179.519 176.870 0.204 0.000 1.074 209 L CA 1.012 55.796 54.840 -0.094 0.000 0.745 209 L CB -1.134 40.805 42.059 -0.200 0.000 0.898 209 L HN 0.373 nan 8.230 nan 0.000 0.433 210 L N 0.699 122.020 121.223 0.163 0.000 2.263 210 L HA -0.170 4.173 4.340 0.004 0.000 0.216 210 L C 2.134 179.140 176.870 0.226 0.000 1.111 210 L CA 1.347 56.283 54.840 0.160 0.000 0.773 210 L CB -0.675 41.437 42.059 0.088 0.000 0.906 210 L HN 0.433 nan 8.230 nan 0.000 0.439 211 R N -2.997 117.697 120.500 0.324 0.000 3.192 211 R HA 0.068 4.410 4.340 0.004 0.000 0.264 211 R C 0.069 176.345 176.300 -0.041 0.000 1.464 211 R CA 0.357 56.531 56.100 0.124 0.000 1.309 211 R CB -0.613 29.702 30.300 0.026 0.000 1.283 211 R HN 0.380 nan 8.270 nan 0.000 0.584 212 W N -1.130 120.216 121.300 0.076 0.000 4.862 212 W HA 0.342 5.004 4.660 0.004 0.000 0.164 212 W C 0.643 177.230 176.519 0.114 0.000 1.072 212 W CA 0.250 57.649 57.345 0.090 0.000 1.730 212 W CB 0.578 30.092 29.460 0.089 0.000 0.542 212 W HN 0.208 nan 8.180 nan 0.000 1.046 213 G N 1.046 110.063 108.800 0.362 0.000 3.181 213 G HA2 0.242 4.204 3.960 0.004 0.000 0.230 213 G HA3 0.242 4.204 3.960 0.004 0.000 0.230 213 G C -0.956 174.031 174.900 0.146 0.000 2.154 213 G CA -0.671 44.582 45.100 0.255 0.000 1.020 213 G HN 0.015 nan 8.290 nan 0.000 0.494 214 L N -0.854 120.420 121.223 0.085 0.000 2.225 214 L HA 0.881 5.223 4.340 0.004 0.000 0.257 214 L C 1.428 178.280 176.870 -0.030 0.000 1.101 214 L CA -0.257 54.578 54.840 -0.009 0.000 1.073 214 L CB 1.962 43.988 42.059 -0.055 0.000 1.627 214 L HN 0.286 nan 8.230 nan 0.000 0.518 215 T N -5.253 109.264 114.554 -0.062 0.000 3.521 215 T HA 0.087 4.440 4.350 0.004 0.000 0.284 215 T C 0.021 174.684 174.700 -0.061 0.000 0.876 215 T CA 0.191 62.257 62.100 -0.056 0.000 0.803 215 T CB 0.301 69.132 68.868 -0.062 0.000 1.232 215 T HN 0.567 nan 8.240 nan 0.000 0.814 234 L N 0.984 122.108 121.223 -0.165 0.000 2.399 234 L HA 0.490 4.832 4.340 0.004 0.000 0.265 234 L C 0.320 176.882 176.870 -0.513 0.000 1.089 234 L CA -0.366 54.404 54.840 -0.116 0.000 0.802 234 L CB 0.224 42.394 42.059 0.184 0.000 1.180 234 L HN 0.349 nan 8.230 nan 0.000 0.454 235 H N 0.536 119.602 119.070 -0.006 0.000 2.379 235 H HA 0.241 4.799 4.556 0.004 0.000 0.229 235 H C -1.930 173.061 175.328 -0.561 0.000 1.423 235 H CA -1.158 54.776 56.048 -0.190 0.000 1.375 235 H CB 0.515 30.231 29.762 -0.077 0.000 1.592 235 H HN 0.438 nan 8.280 nan 0.000 0.507 236 P HA -0.270 nan 4.420 nan 0.000 0.218 236 P C 1.531 178.290 177.300 -0.902 0.000 1.152 236 P CA 1.690 63.840 63.100 -1.583 0.000 0.857 236 P CB 0.312 31.428 31.700 -0.972 0.000 0.787 237 D N 0.401 120.529 120.400 -0.453 0.000 2.310 237 D HA -0.170 4.473 4.640 0.004 0.000 0.212 237 D C 1.441 177.651 176.300 -0.150 0.000 0.965 237 D CA 1.128 54.985 54.000 -0.238 0.000 0.879 237 D CB -0.489 40.222 40.800 -0.148 0.000 0.921 237 D HN 0.321 nan 8.370 nan 0.000 0.510 238 K N -1.072 119.234 120.400 -0.157 0.000 2.400 238 K HA 0.024 4.346 4.320 0.004 0.000 0.194 238 K C 0.244 176.945 176.600 0.168 0.000 1.033 238 K CA -0.382 55.909 56.287 0.007 0.000 1.021 238 K CB -0.261 32.269 32.500 0.051 0.000 0.808 238 K HN -0.115 nan 8.250 nan 0.000 0.505 239 W N 4.402 125.734 121.300 0.052 0.000 2.724 239 W HA 0.105 4.768 4.660 0.004 0.000 0.347 239 W C -0.099 176.446 176.519 0.043 0.000 1.338 239 W CA -0.601 56.779 57.345 0.058 0.000 1.450 239 W CB -0.965 28.529 29.460 0.056 0.000 1.534 239 W HN 0.059 nan 8.180 nan 0.000 0.508 240 T N -0.883 113.824 114.554 0.256 0.000 2.909 240 T HA 0.479 4.831 4.350 0.004 0.000 0.289 240 T C -0.178 174.602 174.700 0.133 0.000 1.005 240 T CA -0.893 61.302 62.100 0.158 0.000 1.084 240 T CB 1.906 70.842 68.868 0.114 0.000 0.975 240 T HN 0.026 nan 8.240 nan 0.000 0.509 241 V N 4.104 124.083 119.914 0.109 0.000 2.387 241 V HA 0.208 4.330 4.120 0.004 0.000 0.260 241 V C 0.194 176.339 176.094 0.085 0.000 1.054 241 V CA -0.430 61.927 62.300 0.094 0.000 0.967 241 V CB 0.286 32.167 31.823 0.096 0.000 1.036 241 V HN 0.803 nan 8.190 nan 0.000 0.481 242 Q N 7.097 126.941 119.800 0.074 0.000 2.257 242 Q HA 0.451 4.793 4.340 0.004 0.000 0.255 242 Q C -2.148 173.901 176.000 0.082 0.000 0.920 242 Q CA -1.825 54.019 55.803 0.068 0.000 0.927 242 Q CB 2.213 30.983 28.738 0.053 0.000 1.229 242 Q HN 0.477 nan 8.270 nan 0.000 0.433 243 P HA 0.307 nan 4.420 nan 0.000 0.279 243 P C -0.425 176.886 177.300 0.018 0.000 1.282 243 P CA -0.545 62.598 63.100 0.073 0.000 0.788 243 P CB 1.078 32.807 31.700 0.048 0.000 1.139 244 I N 0.636 121.198 120.570 -0.013 0.000 2.353 244 I HA 0.215 4.387 4.170 0.004 0.000 0.293 244 I C 0.461 176.494 176.117 -0.141 0.000 0.992 244 I CA -0.775 60.417 61.300 -0.181 0.000 1.268 244 I CB 0.957 38.765 38.000 -0.321 0.000 1.387 244 I HN 0.145 nan 8.210 nan 0.000 0.478 245 V N 5.594 125.411 119.914 -0.161 0.000 2.555 245 V HA 0.654 4.776 4.120 0.004 0.000 0.302 245 V C -0.369 175.662 176.094 -0.104 0.000 1.038 245 V CA -0.862 61.383 62.300 -0.092 0.000 0.887 245 V CB 1.881 33.669 31.823 -0.058 0.000 0.991 245 V HN 0.490 nan 8.190 nan 0.000 0.434 246 L N 5.029 126.231 121.223 -0.035 0.000 2.360 246 L HA 0.589 4.931 4.340 0.004 0.000 0.271 246 L C -1.841 175.068 176.870 0.065 0.000 1.057 246 L CA -1.809 53.042 54.840 0.019 0.000 0.803 246 L CB 1.568 43.672 42.059 0.076 0.000 1.207 246 L HN 0.538 nan 8.230 nan 0.000 0.445 247 P HA 0.068 nan 4.420 nan 0.000 0.267 247 P C -1.117 176.277 177.300 0.155 0.000 1.200 247 P CA -0.060 63.078 63.100 0.063 0.000 0.772 247 P CB 0.778 32.481 31.700 0.004 0.000 0.855 248 E N 1.638 121.853 120.200 0.024 0.000 2.210 248 E HA 0.439 4.791 4.350 0.004 0.000 0.266 248 E C -0.528 175.990 176.600 -0.135 0.000 0.883 248 E CA -0.728 55.720 56.400 0.081 0.000 0.761 248 E CB 2.358 32.099 29.700 0.070 0.000 1.156 248 E HN 0.357 nan 8.360 nan 0.000 0.412 249 K N 1.452 121.734 120.400 -0.197 0.000 2.508 249 K HA 0.182 4.505 4.320 0.004 0.000 0.260 249 K C -0.346 176.154 176.600 -0.168 0.000 0.949 249 K CA -0.659 55.386 56.287 -0.403 0.000 0.834 249 K CB 1.745 33.632 32.500 -1.021 0.000 1.365 249 K HN 0.294 nan 8.250 nan 0.000 0.437 250 D N 0.223 120.540 120.400 -0.138 0.000 2.078 250 D HA -0.061 4.581 4.640 0.004 0.000 0.193 250 D C 0.047 176.346 176.300 -0.002 0.000 0.990 250 D CA 1.423 55.401 54.000 -0.037 0.000 0.827 250 D CB 0.211 40.983 40.800 -0.045 0.000 0.975 250 D HN 0.184 nan 8.370 nan 0.000 0.451 251 S N -1.116 114.532 115.700 -0.087 0.000 2.536 251 S HA 0.472 4.944 4.470 0.004 0.000 0.298 251 S C -1.280 173.225 174.600 -0.158 0.000 1.083 251 S CA -0.735 57.458 58.200 -0.013 0.000 0.995 251 S CB 1.273 64.469 63.200 -0.007 0.000 1.058 251 S HN 0.096 nan 8.310 nan 0.000 0.488 252 W N 1.879 123.178 121.300 -0.002 0.000 2.529 252 W HA 0.472 5.134 4.660 0.004 0.000 0.321 252 W C 0.638 177.157 176.519 -0.001 0.000 1.047 252 W CA -0.578 56.766 57.345 -0.001 0.000 1.216 252 W CB 1.053 30.513 29.460 0.000 0.000 1.357 252 W HN 0.653 nan 8.180 nan 0.000 0.489 253 T N -1.816 112.831 114.554 0.156 0.000 2.897 253 T HA 0.290 4.642 4.350 0.004 0.000 0.278 253 T C 0.875 175.655 174.700 0.134 0.000 0.981 253 T CA -0.773 61.392 62.100 0.108 0.000 0.973 253 T CB 1.191 70.085 68.868 0.044 0.000 1.092 253 T HN 0.190 nan 8.240 nan 0.000 0.543 254 V N 1.410 121.376 119.914 0.088 0.000 2.392 254 V HA -0.200 3.922 4.120 0.004 0.000 0.249 254 V C 2.808 178.951 176.094 0.081 0.000 1.059 254 V CA 2.261 64.607 62.300 0.077 0.000 1.051 254 V CB -1.128 30.725 31.823 0.049 0.000 0.658 254 V HN 0.983 nan 8.190 nan 0.000 0.455 255 N N -0.165 118.576 118.700 0.068 0.000 2.062 255 N HA -0.205 4.537 4.740 0.004 0.000 0.191 255 N C 1.603 177.167 175.510 0.091 0.000 1.042 255 N CA 1.675 54.761 53.050 0.060 0.000 0.845 255 N CB -0.092 38.415 38.487 0.035 0.000 1.024 255 N HN 0.413 nan 8.380 nan 0.000 0.424 256 D N 1.182 121.645 120.400 0.105 0.000 2.154 256 D HA -0.190 4.452 4.640 0.004 0.000 0.190 256 D C 2.036 178.519 176.300 0.304 0.000 1.003 256 D CA 1.065 55.159 54.000 0.156 0.000 0.849 256 D CB -0.441 40.428 40.800 0.115 0.000 0.942 256 D HN 0.429 nan 8.370 nan 0.000 0.446 257 I N 0.644 121.404 120.570 0.316 0.000 2.226 257 I HA -0.285 3.888 4.170 0.004 0.000 0.245 257 I C 2.498 178.694 176.117 0.131 0.000 1.100 257 I CA 1.009 62.443 61.300 0.222 0.000 1.374 257 I CB -0.274 37.803 38.000 0.128 0.000 1.057 257 I HN 0.064 nan 8.210 nan 0.000 0.413 258 Q N 1.070 120.934 119.800 0.106 0.000 1.921 258 Q HA -0.241 4.102 4.340 0.004 0.000 0.208 258 Q C 2.232 178.285 176.000 0.089 0.000 0.994 258 Q CA 1.677 57.526 55.803 0.076 0.000 0.857 258 Q CB -0.248 28.526 28.738 0.060 0.000 0.925 258 Q HN 0.403 nan 8.270 nan 0.000 0.421 259 K N 0.418 120.873 120.400 0.092 0.000 2.071 259 K HA -0.261 4.061 4.320 0.004 0.000 0.217 259 K C 2.169 178.843 176.600 0.124 0.000 1.054 259 K CA 1.706 58.048 56.287 0.091 0.000 0.937 259 K CB -0.567 31.978 32.500 0.074 0.000 0.719 259 K HN 0.122 nan 8.250 nan 0.000 0.454 260 L N 1.205 122.528 121.223 0.166 0.000 1.989 260 L HA -0.175 4.167 4.340 0.004 0.000 0.211 260 L C 2.134 179.088 176.870 0.140 0.000 1.071 260 L CA 1.575 56.527 54.840 0.187 0.000 0.749 260 L CB -0.580 41.629 42.059 0.249 0.000 0.890 260 L HN -0.045 nan 8.230 nan 0.000 0.431 261 V N 0.450 120.421 119.914 0.096 0.000 2.688 261 V HA -0.231 3.892 4.120 0.004 0.000 0.256 261 V C 2.470 178.613 176.094 0.082 0.000 1.084 261 V CA 1.706 64.045 62.300 0.064 0.000 1.103 261 V CB -1.279 30.566 31.823 0.037 0.000 0.688 261 V HN 0.719 nan 8.190 nan 0.000 0.480 262 G N -0.538 108.323 108.800 0.101 0.000 2.404 262 G HA2 -0.178 3.785 3.960 0.004 0.000 0.213 262 G HA3 -0.178 3.785 3.960 0.004 0.000 0.213 262 G C 1.612 176.612 174.900 0.167 0.000 1.189 262 G CA 0.587 45.753 45.100 0.109 0.000 0.796 262 G HN 0.443 nan 8.290 nan 0.000 0.532 263 K N 0.104 120.637 120.400 0.222 0.000 2.032 263 K HA 0.028 4.350 4.320 0.004 0.000 0.209 263 K C 2.477 179.299 176.600 0.370 0.000 1.048 263 K CA 0.936 57.467 56.287 0.407 0.000 0.927 263 K CB -0.370 32.419 32.500 0.481 0.000 0.712 263 K HN 0.223 nan 8.250 nan 0.000 0.441 264 L N 0.869 122.257 121.223 0.276 0.000 2.012 264 L HA -0.262 4.081 4.340 0.004 0.000 0.210 264 L C 2.309 179.183 176.870 0.006 0.000 1.073 264 L CA 1.298 56.225 54.840 0.144 0.000 0.748 264 L CB -0.595 41.528 42.059 0.107 0.000 0.891 264 L HN 0.295 nan 8.230 nan 0.000 0.431 265 N N -0.350 118.373 118.700 0.039 0.000 2.000 265 N HA -0.293 4.449 4.740 0.004 0.000 0.198 265 N C 1.592 177.070 175.510 -0.054 0.000 1.057 265 N CA 2.008 55.054 53.050 -0.006 0.000 0.858 265 N CB -0.486 38.022 38.487 0.034 0.000 1.057 265 N HN 0.337 nan 8.380 nan 0.000 0.423 266 W N 1.309 122.505 121.300 -0.174 0.000 2.301 266 W HA -0.254 4.409 4.660 0.005 0.000 0.325 266 W C 2.311 178.576 176.519 -0.423 0.000 1.250 266 W CA 2.963 60.167 57.345 -0.235 0.000 1.261 266 W CB -0.966 28.393 29.460 -0.169 0.000 1.157 266 W HN 0.213 nan 8.180 nan 0.000 0.473 267 A N 0.168 122.709 122.820 -0.465 0.000 2.084 267 A HA -0.286 4.036 4.320 0.004 0.000 0.221 267 A C 1.989 179.231 177.584 -0.571 0.000 1.161 267 A CA 2.565 54.041 52.037 -0.935 0.000 0.653 267 A CB -1.607 16.577 19.000 -1.360 0.000 0.802 267 A HN 0.522 nan 8.150 nan 0.000 0.457 268 S N -0.729 114.731 115.700 -0.399 0.000 2.537 268 S HA -0.175 4.297 4.470 0.004 0.000 0.240 268 S C 1.552 175.902 174.600 -0.417 0.000 0.981 268 S CA 1.164 59.188 58.200 -0.292 0.000 0.948 268 S CB -0.440 62.636 63.200 -0.206 0.000 0.759 268 S HN 0.731 nan 8.310 nan 0.000 0.531 269 Q N 0.016 119.412 119.800 -0.674 0.000 2.378 269 Q HA 0.216 4.558 4.340 0.004 0.000 0.205 269 Q C 1.635 177.127 176.000 -0.846 0.000 0.954 269 Q CA 0.984 56.236 55.803 -0.919 0.000 0.901 269 Q CB -0.122 27.707 28.738 -1.515 0.000 0.981 269 Q HN 0.681 nan 8.270 nan 0.000 0.483 270 I N -1.762 118.429 120.570 -0.632 0.000 3.132 270 I HA -0.021 4.151 4.170 0.004 0.000 0.255 270 I C -0.126 175.676 176.117 -0.525 0.000 1.118 270 I CA 0.162 61.141 61.300 -0.535 0.000 1.463 270 I CB 0.469 38.149 38.000 -0.534 0.000 1.356 270 I HN -0.022 nan 8.210 nan 0.000 0.463 271 Y N 1.778 121.944 120.300 -0.223 0.000 2.434 271 Y HA 0.302 4.854 4.550 0.004 0.000 0.341 271 Y C -2.009 173.782 175.900 -0.182 0.000 0.965 271 Y CA -2.248 55.754 58.100 -0.162 0.000 1.205 271 Y CB 0.321 38.718 38.460 -0.106 0.000 1.121 271 Y HN -0.036 nan 8.280 nan 0.000 0.507 272 P HA 0.005 nan 4.420 nan 0.000 0.245 272 P C 1.368 178.636 177.300 -0.053 0.000 1.212 272 P CA 0.731 63.776 63.100 -0.090 0.000 0.774 272 P CB 0.540 32.173 31.700 -0.112 0.000 0.999 273 G N -0.492 108.298 108.800 -0.016 0.000 2.777 273 G HA2 0.008 3.970 3.960 0.004 0.000 0.211 273 G HA3 0.008 3.970 3.960 0.004 0.000 0.211 273 G C 0.565 175.448 174.900 -0.028 0.000 1.149 273 G CA -0.166 44.921 45.100 -0.021 0.000 0.785 273 G HN 0.222 nan 8.290 nan 0.000 0.536 274 I N 1.341 121.897 120.570 -0.024 0.000 2.664 274 I HA 0.092 4.265 4.170 0.004 0.000 0.284 274 I C 0.082 176.174 176.117 -0.041 0.000 1.154 274 I CA 0.480 61.762 61.300 -0.031 0.000 1.402 274 I CB 0.642 38.628 38.000 -0.024 0.000 1.395 274 I HN -0.065 nan 8.210 nan 0.000 0.545 275 K N 4.918 125.296 120.400 -0.037 0.000 2.259 275 K HA 0.445 4.767 4.320 0.004 0.000 0.252 275 K C 0.227 176.805 176.600 -0.038 0.000 0.936 275 K CA -0.571 55.692 56.287 -0.040 0.000 0.810 275 K CB 2.343 34.819 32.500 -0.039 0.000 1.143 275 K HN 0.482 nan 8.250 nan 0.000 0.427 276 V N 0.425 120.317 119.914 -0.037 0.000 3.159 276 V HA 0.107 4.229 4.120 0.004 0.000 0.333 276 V C 1.441 177.513 176.094 -0.037 0.000 1.424 276 V CA -0.287 61.992 62.300 -0.035 0.000 1.125 276 V CB -0.214 31.596 31.823 -0.022 0.000 1.075 276 V HN 0.734 nan 8.190 nan 0.000 0.482 277 R N 0.208 120.685 120.500 -0.038 0.000 2.075 277 R HA -0.097 4.245 4.340 0.004 0.000 0.230 277 R C 1.779 178.056 176.300 -0.039 0.000 1.140 277 R CA 1.571 57.650 56.100 -0.035 0.000 0.928 277 R CB -1.037 29.244 30.300 -0.032 0.000 0.834 277 R HN 0.456 nan 8.270 nan 0.000 0.429 278 Q N 1.178 120.951 119.800 -0.045 0.000 2.133 278 Q HA -0.075 4.268 4.340 0.004 0.000 0.208 278 Q C 2.459 178.421 176.000 -0.063 0.000 0.991 278 Q CA 1.551 57.322 55.803 -0.052 0.000 0.867 278 Q CB -0.458 28.245 28.738 -0.059 0.000 0.911 278 Q HN 0.456 nan 8.270 nan 0.000 0.417 279 L N -0.865 120.314 121.223 -0.073 0.000 2.005 279 L HA -0.181 4.162 4.340 0.004 0.000 0.207 279 L C 2.616 179.455 176.870 -0.052 0.000 1.072 279 L CA 0.904 55.693 54.840 -0.085 0.000 0.744 279 L CB -0.637 41.364 42.059 -0.097 0.000 0.895 279 L HN 0.217 nan 8.230 nan 0.000 0.433 280 C N 0.117 119.396 119.300 -0.036 0.000 2.413 280 C HA -0.141 4.321 4.460 0.004 0.000 0.292 280 C C 2.754 177.733 174.990 -0.019 0.000 1.435 280 C CA 0.808 59.814 59.018 -0.021 0.000 1.791 280 C CB -0.985 26.745 27.740 -0.017 0.000 1.784 280 C HN 0.368 nan 8.230 nan 0.000 0.548 281 K N 0.231 120.615 120.400 -0.026 0.000 2.044 281 K HA 0.000 4.322 4.320 0.004 0.000 0.204 281 K C 1.793 178.382 176.600 -0.019 0.000 1.049 281 K CA 0.997 57.270 56.287 -0.022 0.000 0.945 281 K CB -0.318 32.167 32.500 -0.026 0.000 0.724 281 K HN 0.438 nan 8.250 nan 0.000 0.440 282 L N 1.004 122.211 121.223 -0.026 0.000 2.197 282 L HA -0.222 4.120 4.340 0.004 0.000 0.215 282 L C 1.937 178.804 176.870 -0.005 0.000 1.095 282 L CA 0.705 55.534 54.840 -0.020 0.000 0.764 282 L CB -0.434 41.605 42.059 -0.034 0.000 0.897 282 L HN 0.108 nan 8.230 nan 0.000 0.436 283 L N -0.582 120.639 121.223 -0.003 0.000 2.554 283 L HA 0.055 4.397 4.340 0.004 0.000 0.226 283 L C 1.477 178.351 176.870 0.006 0.000 1.137 283 L CA 0.681 55.525 54.840 0.007 0.000 0.863 283 L CB -0.876 41.189 42.059 0.010 0.000 0.985 283 L HN 0.182 nan 8.230 nan 0.000 0.451 284 R N 0.488 120.989 120.500 0.001 0.000 2.697 284 R HA 0.332 4.675 4.340 0.004 0.000 0.265 284 R C 0.338 176.640 176.300 0.004 0.000 1.009 284 R CA 0.999 57.100 56.100 0.001 0.000 1.099 284 R CB 0.036 30.335 30.300 -0.003 0.000 0.965 284 R HN 0.304 nan 8.270 nan 0.000 0.428 285 G N 1.274 110.077 108.800 0.004 0.000 2.707 285 G HA2 -0.227 3.735 3.960 0.004 0.000 0.686 285 G HA3 -0.227 3.735 3.960 0.004 0.000 0.686 285 G C -0.297 174.608 174.900 0.008 0.000 1.315 285 G CA -0.174 44.929 45.100 0.006 0.000 0.832 285 G HN 0.864 nan 8.290 nan 0.000 0.573 286 T N -1.250 113.309 114.554 0.008 0.000 3.375 286 T HA 0.600 4.952 4.350 0.004 0.000 0.363 286 T C 0.321 175.028 174.700 0.011 0.000 1.837 286 T CA 0.153 62.258 62.100 0.009 0.000 1.445 286 T CB 0.045 68.917 68.868 0.008 0.000 1.089 286 T HN 0.884 nan 8.240 nan 0.000 0.722 287 K N 1.282 121.690 120.400 0.013 0.000 2.118 287 K HA 0.772 5.094 4.320 0.004 0.000 0.254 287 K C 0.048 176.657 176.600 0.016 0.000 0.961 287 K CA -1.047 55.249 56.287 0.014 0.000 0.876 287 K CB 1.546 34.055 32.500 0.016 0.000 1.077 287 K HN 0.321 nan 8.250 nan 0.000 0.440 288 A N 2.424 125.253 122.820 0.015 0.000 2.567 288 A HA 0.006 4.328 4.320 0.004 0.000 0.240 288 A C 1.102 178.697 177.584 0.019 0.000 1.053 288 A CA -0.424 51.622 52.037 0.014 0.000 0.755 288 A CB -0.209 18.798 19.000 0.012 0.000 0.978 288 A HN 0.708 nan 8.150 nan 0.000 0.507 289 L N 2.869 124.103 121.223 0.018 0.000 2.137 289 L HA -0.214 4.128 4.340 0.004 0.000 0.213 289 L C 2.867 179.751 176.870 0.023 0.000 1.085 289 L CA 2.803 57.656 54.840 0.022 0.000 0.760 289 L CB -1.027 41.043 42.059 0.018 0.000 0.893 289 L HN 0.937 nan 8.230 nan 0.000 0.434 290 T N -3.547 111.016 114.554 0.016 0.000 3.035 290 T HA -0.104 4.248 4.350 0.004 0.000 0.268 290 T C 0.879 175.589 174.700 0.016 0.000 1.109 290 T CA -0.025 62.082 62.100 0.012 0.000 1.119 290 T CB -0.461 68.410 68.868 0.006 0.000 0.900 290 T HN 0.381 nan 8.240 nan 0.000 0.503 291 E N 1.550 121.763 120.200 0.022 0.000 2.414 291 E HA 0.224 4.577 4.350 0.004 0.000 0.263 291 E C -0.779 175.844 176.600 0.038 0.000 1.000 291 E CA -0.449 55.966 56.400 0.025 0.000 0.914 291 E CB 0.599 30.313 29.700 0.024 0.000 0.948 291 E HN 0.112 nan 8.360 nan 0.000 0.444 292 V N 6.355 126.291 119.914 0.037 0.000 2.461 292 V HA 0.160 4.282 4.120 0.004 0.000 0.275 292 V C 0.345 176.477 176.094 0.063 0.000 1.047 292 V CA -0.437 61.896 62.300 0.056 0.000 0.955 292 V CB 0.742 32.593 31.823 0.046 0.000 0.988 292 V HN 0.593 nan 8.190 nan 0.000 0.471 293 I N 7.061 127.685 120.570 0.091 0.000 2.437 293 I HA 0.456 4.628 4.170 0.004 0.000 0.298 293 I C -2.145 174.023 176.117 0.085 0.000 0.984 293 I CA -2.174 59.171 61.300 0.074 0.000 1.214 293 I CB 1.983 40.023 38.000 0.067 0.000 1.365 293 I HN 0.444 nan 8.210 nan 0.000 0.469 294 P HA 0.349 nan 4.420 nan 0.000 0.290 294 P C -0.915 176.393 177.300 0.013 0.000 1.276 294 P CA -0.551 62.577 63.100 0.046 0.000 0.808 294 P CB 1.530 33.248 31.700 0.030 0.000 0.966 295 L N 3.227 124.450 121.223 -0.001 0.000 2.278 295 L HA 0.184 4.526 4.340 0.004 0.000 0.287 295 L C 1.454 178.294 176.870 -0.051 0.000 1.072 295 L CA -0.358 54.443 54.840 -0.064 0.000 0.819 295 L CB 0.703 42.681 42.059 -0.135 0.000 1.176 295 L HN 0.497 nan 8.230 nan 0.000 0.435 296 T N -0.975 113.546 114.554 -0.055 0.000 2.903 296 T HA 0.015 4.368 4.350 0.004 0.000 0.314 296 T C 1.119 175.790 174.700 -0.049 0.000 1.078 296 T CA -0.591 61.483 62.100 -0.043 0.000 1.114 296 T CB 1.229 70.072 68.868 -0.042 0.000 0.987 296 T HN 0.534 nan 8.240 nan 0.000 0.548 297 E N 1.757 121.936 120.200 -0.035 0.000 2.110 297 E HA -0.160 4.192 4.350 0.004 0.000 0.193 297 E C 1.977 178.551 176.600 -0.042 0.000 0.988 297 E CA 1.575 57.954 56.400 -0.034 0.000 0.804 297 E CB -0.072 29.614 29.700 -0.023 0.000 0.745 297 E HN 0.819 nan 8.360 nan 0.000 0.458 298 E N 1.125 121.301 120.200 -0.041 0.000 2.051 298 E HA -0.137 4.215 4.350 0.004 0.000 0.192 298 E C 2.013 178.577 176.600 -0.059 0.000 0.991 298 E CA 1.244 57.618 56.400 -0.043 0.000 0.799 298 E CB -0.368 29.309 29.700 -0.038 0.000 0.748 298 E HN 0.259 nan 8.360 nan 0.000 0.449 299 A N 1.144 123.920 122.820 -0.073 0.000 1.908 299 A HA -0.298 4.024 4.320 0.004 0.000 0.218 299 A C 2.043 179.552 177.584 -0.124 0.000 1.181 299 A CA 1.880 53.853 52.037 -0.105 0.000 0.627 299 A CB -0.572 18.352 19.000 -0.127 0.000 0.818 299 A HN 0.228 nan 8.150 nan 0.000 0.445 300 E N -0.991 119.145 120.200 -0.107 0.000 2.110 300 E HA -0.178 4.174 4.350 0.004 0.000 0.193 300 E C 1.931 178.487 176.600 -0.074 0.000 0.988 300 E CA 1.132 57.472 56.400 -0.100 0.000 0.804 300 E CB -0.214 29.445 29.700 -0.068 0.000 0.745 300 E HN 0.529 nan 8.360 nan 0.000 0.458 301 L N 1.533 122.721 121.223 -0.058 0.000 1.994 301 L HA -0.207 4.135 4.340 0.004 0.000 0.208 301 L C 2.261 179.101 176.870 -0.051 0.000 1.071 301 L CA 2.014 56.828 54.840 -0.044 0.000 0.745 301 L CB -0.474 41.563 42.059 -0.036 0.000 0.892 301 L HN 0.069 nan 8.230 nan 0.000 0.431 302 E N -0.527 119.638 120.200 -0.060 0.000 2.086 302 E HA -0.299 4.054 4.350 0.004 0.000 0.200 302 E C 2.305 178.866 176.600 -0.065 0.000 1.012 302 E CA 2.155 58.519 56.400 -0.061 0.000 0.812 302 E CB -0.356 29.302 29.700 -0.070 0.000 0.743 302 E HN 0.588 nan 8.360 nan 0.000 0.453 303 L N -0.000 121.169 121.223 -0.089 0.000 1.994 303 L HA -0.202 4.140 4.340 0.004 0.000 0.208 303 L C 2.623 179.463 176.870 -0.050 0.000 1.071 303 L CA 1.308 56.095 54.840 -0.088 0.000 0.745 303 L CB -0.496 41.476 42.059 -0.144 0.000 0.892 303 L HN 0.292 nan 8.230 nan 0.000 0.431 304 A N -0.443 122.350 122.820 -0.046 0.000 1.892 304 A HA -0.298 4.024 4.320 0.004 0.000 0.218 304 A C 2.080 179.647 177.584 -0.028 0.000 1.188 304 A CA 2.101 54.122 52.037 -0.027 0.000 0.631 304 A CB -0.673 18.312 19.000 -0.024 0.000 0.822 304 A HN 0.522 nan 8.150 nan 0.000 0.447 305 E N -0.409 119.771 120.200 -0.033 0.000 2.085 305 E HA -0.198 4.154 4.350 0.004 0.000 0.194 305 E C 1.771 178.346 176.600 -0.042 0.000 0.994 305 E CA 1.232 57.612 56.400 -0.033 0.000 0.801 305 E CB -0.212 29.468 29.700 -0.033 0.000 0.743 305 E HN 0.602 nan 8.360 nan 0.000 0.453 306 N N 0.655 119.331 118.700 -0.040 0.000 2.188 306 N HA -0.102 4.641 4.740 0.004 0.000 0.184 306 N C 1.688 177.170 175.510 -0.046 0.000 1.018 306 N CA 0.770 53.795 53.050 -0.041 0.000 0.858 306 N CB -0.236 38.241 38.487 -0.018 0.000 0.989 306 N HN 0.143 nan 8.380 nan 0.000 0.426 307 R N 0.866 121.348 120.500 -0.029 0.000 2.096 307 R HA -0.040 4.302 4.340 0.004 0.000 0.235 307 R C 1.748 178.018 176.300 -0.050 0.000 1.127 307 R CA 0.821 56.904 56.100 -0.027 0.000 0.968 307 R CB -0.040 30.255 30.300 -0.009 0.000 0.861 307 R HN 0.214 nan 8.270 nan 0.000 0.440 308 E N 0.899 121.071 120.200 -0.046 0.000 2.051 308 E HA -0.155 4.197 4.350 0.004 0.000 0.192 308 E C 2.052 178.603 176.600 -0.081 0.000 0.991 308 E CA 1.106 57.479 56.400 -0.046 0.000 0.799 308 E CB -0.157 29.525 29.700 -0.030 0.000 0.748 308 E HN 0.349 nan 8.360 nan 0.000 0.449 309 I N 0.866 121.364 120.570 -0.119 0.000 2.163 309 I HA -0.286 3.886 4.170 0.004 0.000 0.243 309 I C 2.259 178.139 176.117 -0.395 0.000 1.085 309 I CA 0.955 62.132 61.300 -0.204 0.000 1.347 309 I CB -0.293 37.580 38.000 -0.211 0.000 1.044 309 I HN 0.054 nan 8.210 nan 0.000 0.408 310 L N 0.281 121.268 121.223 -0.393 0.000 2.456 310 L HA -0.138 4.204 4.340 0.004 0.000 0.224 310 L C 2.148 178.918 176.870 -0.166 0.000 1.148 310 L CA 0.772 55.363 54.840 -0.415 0.000 0.825 310 L CB -0.625 41.330 42.059 -0.173 0.000 0.937 310 L HN 0.162 nan 8.230 nan 0.000 0.450 311 K N 0.319 120.658 120.400 -0.101 0.000 2.442 311 K HA -0.055 4.267 4.320 0.004 0.000 0.198 311 K C 0.010 176.627 176.600 0.028 0.000 1.044 311 K CA 0.842 57.116 56.287 -0.021 0.000 0.948 311 K CB 0.143 32.637 32.500 -0.010 0.000 0.762 311 K HN 0.426 nan 8.250 nan 0.000 0.472 312 E N -0.834 119.394 120.200 0.046 0.000 2.390 312 E HA 0.260 4.613 4.350 0.004 0.000 0.277 312 E C -2.724 174.017 176.600 0.234 0.000 0.939 312 E CA -2.340 54.138 56.400 0.130 0.000 0.769 312 E CB 1.986 31.774 29.700 0.147 0.000 1.251 312 E HN -0.196 nan 8.360 nan 0.000 0.450 313 P HA -0.040 nan 4.420 nan 0.000 0.269 313 P C -0.577 176.864 177.300 0.236 0.000 1.217 313 P CA -0.310 62.948 63.100 0.264 0.000 0.783 313 P CB 0.456 32.257 31.700 0.168 0.000 0.898 314 V N 2.968 122.911 119.914 0.049 0.000 2.763 314 V HA -0.043 4.079 4.120 0.004 0.000 0.306 314 V C 0.590 176.689 176.094 0.008 0.000 1.059 314 V CA 0.371 62.591 62.300 -0.134 0.000 1.138 314 V CB -0.451 31.117 31.823 -0.426 0.000 0.940 314 V HN 0.492 nan 8.190 nan 0.000 0.489 315 H N 3.955 123.016 119.070 -0.015 0.000 2.598 315 H HA 0.391 4.950 4.556 0.004 0.000 0.371 315 H C 1.342 176.608 175.328 -0.104 0.000 1.468 315 H CA -0.089 55.935 56.048 -0.040 0.000 1.454 315 H CB 0.360 30.128 29.762 0.011 0.000 1.579 315 H HN 1.032 nan 8.280 nan 0.000 0.611 316 G N -0.136 108.662 108.800 -0.003 0.000 2.179 316 G HA2 -0.270 3.692 3.960 0.004 0.000 0.257 316 G HA3 -0.270 3.692 3.960 0.004 0.000 0.257 316 G C -0.259 174.507 174.900 -0.223 0.000 1.010 316 G CA 0.419 45.482 45.100 -0.062 0.000 0.736 316 G HN 0.390 nan 8.290 nan 0.000 0.513 317 V N 0.594 120.252 119.914 -0.428 0.000 2.347 317 V HA 0.689 4.811 4.120 0.004 0.000 0.280 317 V C -0.408 175.399 176.094 -0.478 0.000 1.021 317 V CA -0.751 61.385 62.300 -0.273 0.000 0.847 317 V CB 0.968 32.726 31.823 -0.108 0.000 0.990 317 V HN 0.261 nan 8.190 nan 0.000 0.444 318 Y N 2.979 123.349 120.300 0.117 0.000 2.477 318 Y HA 0.431 4.983 4.550 0.004 0.000 0.347 318 Y C -0.306 175.703 175.900 0.182 0.000 0.981 318 Y CA -1.235 56.956 58.100 0.152 0.000 1.033 318 Y CB 1.603 40.124 38.460 0.101 0.000 1.245 318 Y HN 0.648 nan 8.280 nan 0.000 0.455 319 Y N 3.038 123.518 120.300 0.300 0.000 2.442 319 Y HA 0.206 4.758 4.550 0.004 0.000 0.330 319 Y C -0.229 175.742 175.900 0.117 0.000 1.129 319 Y CA 0.112 58.328 58.100 0.193 0.000 1.365 319 Y CB 0.546 39.225 38.460 0.365 0.000 1.233 319 Y HN 0.598 nan 8.280 nan 0.000 0.529 320 D N 8.383 128.378 120.400 -0.674 0.000 2.414 320 D HA 0.285 4.927 4.640 0.004 0.000 0.232 320 D C -2.291 173.378 176.300 -1.052 0.000 1.070 320 D CA -2.650 50.982 54.000 -0.613 0.000 0.839 320 D CB 2.054 42.675 40.800 -0.299 0.000 1.079 320 D HN 0.332 nan 8.370 nan 0.000 0.521 321 P HA -0.089 nan 4.420 nan 0.000 0.225 321 P C 1.081 178.226 177.300 -0.259 0.000 1.148 321 P CA 0.825 63.630 63.100 -0.491 0.000 0.779 321 P CB 0.250 31.888 31.700 -0.103 0.000 0.780 322 S N -2.793 112.761 115.700 -0.244 0.000 2.558 322 S HA 0.104 4.576 4.470 0.004 0.000 0.217 322 S C 0.850 175.369 174.600 -0.135 0.000 0.975 322 S CA 0.075 58.190 58.200 -0.143 0.000 0.912 322 S CB -0.365 62.768 63.200 -0.110 0.000 0.776 322 S HN 0.009 nan 8.310 nan 0.000 0.526 323 K N 1.122 121.405 120.400 -0.196 0.000 2.166 323 K HA 0.354 4.677 4.320 0.004 0.000 0.245 323 K C -0.879 175.633 176.600 -0.146 0.000 0.967 323 K CA -0.802 55.392 56.287 -0.156 0.000 0.863 323 K CB 0.841 33.241 32.500 -0.167 0.000 1.107 323 K HN 0.178 nan 8.250 nan 0.000 0.436 324 D N 1.183 121.512 120.400 -0.118 0.000 2.360 324 D HA 0.101 4.744 4.640 0.004 0.000 0.242 324 D C -0.461 175.729 176.300 -0.184 0.000 1.184 324 D CA -0.121 53.804 54.000 -0.125 0.000 0.930 324 D CB 0.727 41.460 40.800 -0.111 0.000 1.161 324 D HN 0.029 nan 8.370 nan 0.000 0.447 325 L N 1.307 122.394 121.223 -0.226 0.000 2.307 325 L HA 0.438 4.780 4.340 0.004 0.000 0.284 325 L C -0.394 176.229 176.870 -0.412 0.000 1.023 325 L CA -0.392 54.241 54.840 -0.344 0.000 0.810 325 L CB 1.112 42.939 42.059 -0.387 0.000 1.231 325 L HN 0.246 nan 8.230 nan 0.000 0.423 326 I N 3.413 123.639 120.570 -0.572 0.000 2.465 326 I HA 0.642 4.814 4.170 0.004 0.000 0.291 326 I C -0.343 175.268 176.117 -0.843 0.000 1.014 326 I CA -0.777 60.087 61.300 -0.726 0.000 1.093 326 I CB 1.992 39.444 38.000 -0.913 0.000 1.267 326 I HN 0.661 nan 8.210 nan 0.000 0.431 327 A N 5.636 127.991 122.820 -0.776 0.000 2.291 327 A HA 0.575 4.897 4.320 0.004 0.000 0.311 327 A C -0.645 176.646 177.584 -0.489 0.000 1.224 327 A CA -0.457 51.131 52.037 -0.748 0.000 0.821 327 A CB 0.975 19.124 19.000 -1.419 0.000 1.172 327 A HN 0.776 nan 8.150 nan 0.000 0.494 328 E N 2.321 122.400 120.200 -0.203 0.000 2.207 328 E HA 0.722 5.074 4.350 0.004 0.000 0.270 328 E C -1.355 175.298 176.600 0.087 0.000 0.927 328 E CA -0.527 55.866 56.400 -0.012 0.000 0.799 328 E CB 1.368 31.138 29.700 0.117 0.000 1.172 328 E HN 0.655 nan 8.360 nan 0.000 0.404 329 I N 2.673 123.322 120.570 0.132 0.000 2.582 329 I HA 0.248 4.421 4.170 0.004 0.000 0.292 329 I C -1.106 175.137 176.117 0.210 0.000 1.066 329 I CA -0.908 60.520 61.300 0.213 0.000 1.053 329 I CB 2.119 40.260 38.000 0.235 0.000 1.241 329 I HN 0.398 nan 8.210 nan 0.000 0.421 330 Q N 4.212 124.142 119.800 0.216 0.000 2.353 330 Q HA 0.373 4.715 4.340 0.004 0.000 0.268 330 Q C -0.720 175.316 176.000 0.060 0.000 1.045 330 Q CA -0.854 55.030 55.803 0.136 0.000 0.811 330 Q CB 2.327 31.122 28.738 0.096 0.000 1.305 330 Q HN 0.396 nan 8.270 nan 0.000 0.447 331 K N 2.307 122.627 120.400 -0.133 0.000 2.273 331 K HA 0.109 4.431 4.320 0.004 0.000 0.287 331 K C -0.004 176.310 176.600 -0.478 0.000 1.089 331 K CA -0.184 55.683 56.287 -0.700 0.000 0.909 331 K CB 0.671 32.646 32.500 -0.874 0.000 1.123 331 K HN 0.476 nan 8.250 nan 0.000 0.473 332 Q N 2.586 122.106 119.800 -0.466 0.000 2.488 332 Q HA 0.044 4.386 4.340 0.004 0.000 0.211 332 Q C 0.680 176.521 176.000 -0.265 0.000 0.967 332 Q CA 0.938 56.584 55.803 -0.262 0.000 0.926 332 Q CB 0.068 28.711 28.738 -0.157 0.000 0.992 332 Q HN 1.024 nan 8.270 nan 0.000 0.506 333 G N 0.740 109.303 108.800 -0.395 0.000 2.756 333 G HA2 -0.239 3.723 3.960 0.004 0.000 0.678 333 G HA3 -0.239 3.723 3.960 0.004 0.000 0.678 333 G C -0.329 174.468 174.900 -0.171 0.000 1.349 333 G CA -0.246 44.705 45.100 -0.247 0.000 0.847 333 G HN 0.121 nan 8.290 nan 0.000 0.548 334 Q N -1.540 118.208 119.800 -0.087 0.000 2.450 334 Q HA -0.251 4.091 4.340 0.004 0.000 0.255 334 Q C 1.967 177.960 176.000 -0.012 0.000 1.003 334 Q CA 3.167 58.945 55.803 -0.041 0.000 1.097 334 Q CB -1.763 26.945 28.738 -0.048 0.000 1.544 334 Q HN 2.941 nan 8.270 nan 0.000 0.531 335 G N -1.222 107.586 108.800 0.014 0.000 2.179 335 G HA2 -0.316 3.647 3.960 0.004 0.000 0.260 335 G HA3 -0.316 3.647 3.960 0.004 0.000 0.260 335 G C -0.007 175.032 174.900 0.232 0.000 0.977 335 G CA 0.610 45.821 45.100 0.185 0.000 0.641 335 G HN 0.334 nan 8.290 nan 0.000 0.533 336 Q N -1.016 118.770 119.800 -0.022 0.000 2.222 336 Q HA 0.725 5.068 4.340 0.004 0.000 0.252 336 Q C -0.542 175.346 176.000 -0.186 0.000 0.926 336 Q CA -0.107 55.725 55.803 0.047 0.000 0.899 336 Q CB 0.888 29.619 28.738 -0.011 0.000 1.250 336 Q HN 0.420 nan 8.270 nan 0.000 0.441 337 W N 0.098 121.508 121.300 0.185 0.000 3.022 337 W HA 0.565 5.227 4.660 0.003 0.000 0.335 337 W C -0.697 175.947 176.519 0.209 0.000 1.133 337 W CA -0.703 56.752 57.345 0.183 0.000 1.219 337 W CB 1.516 31.088 29.460 0.187 0.000 1.409 337 W HN 0.536 nan 8.180 nan 0.000 0.507 338 T N -0.096 114.660 114.554 0.336 0.000 2.887 338 T HA 0.816 5.168 4.350 0.004 0.000 0.288 338 T C -1.221 173.647 174.700 0.279 0.000 1.021 338 T CA -0.720 61.532 62.100 0.253 0.000 1.000 338 T CB 1.836 70.777 68.868 0.122 0.000 1.034 338 T HN 0.455 nan 8.240 nan 0.000 0.467 339 Y N -0.383 119.902 120.300 -0.024 0.000 2.597 339 Y HA 0.815 5.367 4.550 0.004 0.000 0.340 339 Y C -1.575 174.237 175.900 -0.147 0.000 1.097 339 Y CA -1.456 56.608 58.100 -0.062 0.000 1.037 339 Y CB 1.502 39.963 38.460 0.002 0.000 1.305 339 Y HN 0.620 nan 8.280 nan 0.000 0.463 340 Q N 2.539 122.292 119.800 -0.078 0.000 2.331 340 Q HA 0.663 5.006 4.340 0.004 0.000 0.272 340 Q C -1.483 174.523 176.000 0.009 0.000 1.062 340 Q CA -0.563 55.177 55.803 -0.105 0.000 0.806 340 Q CB 3.220 31.925 28.738 -0.055 0.000 1.312 340 Q HN 0.765 nan 8.270 nan 0.000 0.431 341 I N 3.454 124.026 120.570 0.003 0.000 2.378 341 I HA 0.602 4.774 4.170 0.004 0.000 0.291 341 I C -1.021 175.075 176.117 -0.036 0.000 0.992 341 I CA -1.054 60.175 61.300 -0.119 0.000 1.154 341 I CB 0.650 38.620 38.000 -0.050 0.000 1.315 341 I HN 0.672 nan 8.210 nan 0.000 0.448 342 Y N 3.293 123.499 120.300 -0.158 0.000 2.689 342 Y HA 0.459 5.011 4.550 0.003 0.000 0.333 342 Y C -0.390 175.418 175.900 -0.152 0.000 1.208 342 Y CA -0.950 57.073 58.100 -0.128 0.000 1.055 342 Y CB 1.106 39.498 38.460 -0.113 0.000 1.304 342 Y HN 0.468 nan 8.280 nan 0.000 0.455 343 Q N -0.403 119.488 119.800 0.151 0.000 2.471 343 Q HA 0.249 4.591 4.340 0.004 0.000 0.259 343 Q C -0.664 175.442 176.000 0.176 0.000 0.850 343 Q CA 0.068 55.900 55.803 0.047 0.000 0.981 343 Q CB 1.144 29.854 28.738 -0.048 0.000 1.180 343 Q HN 0.563 nan 8.270 nan 0.000 0.571 344 E N 1.751 122.049 120.200 0.163 0.000 2.171 344 E HA 0.331 4.683 4.350 0.004 0.000 0.271 344 E C -2.580 173.987 176.600 -0.054 0.000 0.916 344 E CA -2.488 53.953 56.400 0.069 0.000 0.774 344 E CB 1.408 31.125 29.700 0.029 0.000 1.128 344 E HN -0.060 nan 8.360 nan 0.000 0.403 345 P HA -0.059 nan 4.420 nan 0.000 0.260 345 P C -0.356 176.784 177.300 -0.268 0.000 1.172 345 P CA 0.440 63.229 63.100 -0.518 0.000 0.760 345 P CB -0.070 31.499 31.700 -0.217 0.000 0.773 346 F N 0.489 120.196 119.950 -0.405 0.000 2.825 346 F HA -0.254 4.275 4.527 0.004 0.000 0.358 346 F C 0.623 176.294 175.800 -0.216 0.000 0.639 346 F CA 0.946 58.769 58.000 -0.294 0.000 1.153 346 F CB -1.897 36.894 39.000 -0.349 0.000 1.610 346 F HN 0.342 nan 8.300 nan 0.000 0.305 347 K N 1.316 121.684 120.400 -0.053 0.000 2.533 347 K HA 0.260 4.582 4.320 0.004 0.000 0.207 347 K C -0.296 176.325 176.600 0.034 0.000 1.052 347 K CA -0.491 55.786 56.287 -0.015 0.000 1.030 347 K CB 0.363 32.861 32.500 -0.004 0.000 1.522 347 K HN 0.010 nan 8.250 nan 0.000 0.543 348 N N 2.494 121.222 118.700 0.046 0.000 2.470 348 N HA 0.069 4.811 4.740 0.004 0.000 0.268 348 N C 0.979 176.561 175.510 0.121 0.000 1.136 348 N CA 0.045 53.159 53.050 0.107 0.000 0.961 348 N CB 1.146 39.697 38.487 0.108 0.000 1.067 348 N HN 0.315 nan 8.380 nan 0.000 0.468 349 L N 1.352 122.674 121.223 0.164 0.000 2.131 349 L HA 0.059 4.401 4.340 0.004 0.000 0.206 349 L C 0.992 178.021 176.870 0.265 0.000 1.087 349 L CA 1.030 56.027 54.840 0.261 0.000 0.767 349 L CB 0.013 42.272 42.059 0.334 0.000 0.917 349 L HN 0.541 nan 8.230 nan 0.000 0.441 350 K N -0.858 119.660 120.400 0.196 0.000 2.597 350 K HA 0.373 4.695 4.320 0.004 0.000 0.282 350 K C -1.379 175.197 176.600 -0.041 0.000 0.975 350 K CA -0.499 55.859 56.287 0.118 0.000 0.867 350 K CB 1.908 34.522 32.500 0.190 0.000 1.465 350 K HN -0.076 nan 8.250 nan 0.000 0.417 351 T N -0.858 113.597 114.554 -0.165 0.000 2.900 351 T HA 0.870 5.222 4.350 0.004 0.000 0.303 351 T C -0.273 174.068 174.700 -0.599 0.000 1.142 351 T CA -0.397 61.446 62.100 -0.429 0.000 1.007 351 T CB 1.874 70.613 68.868 -0.216 0.000 1.156 351 T HN 0.815 nan 8.240 nan 0.000 0.490 352 G N 0.384 108.555 108.800 -1.049 0.000 2.606 352 G HA2 0.651 4.613 3.960 0.004 0.000 0.300 352 G HA3 0.651 4.613 3.960 0.004 0.000 0.300 352 G C -2.061 172.763 174.900 -0.127 0.000 1.360 352 G CA -1.012 43.743 45.100 -0.575 0.000 0.783 352 G HN 0.853 nan 8.290 nan 0.000 0.484 353 K N -1.222 119.328 120.400 0.251 0.000 2.482 353 K HA 0.695 5.017 4.320 0.004 0.000 0.257 353 K C -2.190 174.674 176.600 0.441 0.000 0.969 353 K CA -1.037 55.442 56.287 0.319 0.000 0.842 353 K CB 2.574 35.178 32.500 0.173 0.000 1.359 353 K HN 0.663 nan 8.250 nan 0.000 0.441 354 Y N 1.256 121.725 120.300 0.281 0.000 2.361 354 Y HA 0.589 5.141 4.550 0.003 0.000 0.328 354 Y C -1.771 174.276 175.900 0.245 0.000 1.044 354 Y CA -0.599 57.622 58.100 0.202 0.000 1.085 354 Y CB 1.808 40.340 38.460 0.119 0.000 1.194 354 Y HN 0.668 nan 8.280 nan 0.000 0.438 355 A N 6.930 129.668 122.820 -0.137 0.000 2.292 355 A HA 0.572 4.895 4.320 0.004 0.000 0.319 355 A C -0.368 177.058 177.584 -0.263 0.000 1.206 355 A CA -0.886 51.121 52.037 -0.050 0.000 0.835 355 A CB 0.454 19.430 19.000 -0.039 0.000 1.164 355 A HN 0.985 nan 8.150 nan 0.000 0.505 356 R N 2.469 122.997 120.500 0.047 0.000 2.598 356 R HA 0.111 4.453 4.340 0.004 0.000 0.266 356 R C -0.517 175.738 176.300 -0.076 0.000 0.977 356 R CA 0.728 56.864 56.100 0.061 0.000 1.097 356 R CB -0.044 30.359 30.300 0.172 0.000 0.911 356 R HN 0.628 nan 8.270 nan 0.000 0.419 357 M N 2.216 121.791 119.600 -0.042 0.000 2.359 357 M HA 0.275 4.757 4.480 0.004 0.000 0.322 357 M C 0.472 176.768 176.300 -0.007 0.000 1.166 357 M CA -0.765 54.509 55.300 -0.044 0.000 1.067 357 M CB 1.379 33.970 32.600 -0.014 0.000 1.523 357 M HN 0.612 nan 8.290 nan 0.000 0.467 358 R N 0.810 121.304 120.500 -0.010 0.000 2.504 358 R HA 0.100 4.442 4.340 0.004 0.000 0.291 358 R C 0.758 177.067 176.300 0.015 0.000 0.974 358 R CA 1.605 57.706 56.100 0.002 0.000 1.077 358 R CB -0.226 30.073 30.300 -0.002 0.000 0.926 358 R HN 0.944 nan 8.270 nan 0.000 0.407 359 G N 2.434 111.252 108.800 0.030 0.000 2.308 359 G HA2 -0.338 3.624 3.960 0.004 0.000 0.221 359 G HA3 -0.338 3.624 3.960 0.004 0.000 0.221 359 G C 0.630 175.553 174.900 0.038 0.000 1.032 359 G CA 0.190 45.311 45.100 0.035 0.000 0.623 359 G HN 0.828 nan 8.290 nan 0.000 0.506 360 A N 0.453 123.293 122.820 0.033 0.000 2.259 360 A HA 0.384 4.707 4.320 0.004 0.000 0.208 360 A C 1.360 178.994 177.584 0.083 0.000 1.201 360 A CA 1.594 53.638 52.037 0.011 0.000 0.824 360 A CB -0.849 18.144 19.000 -0.012 0.000 0.838 360 A HN 0.910 nan 8.150 nan 0.000 0.485 361 H N 1.087 120.154 119.070 -0.004 0.000 2.278 361 H HA -0.242 4.317 4.556 0.004 0.000 0.287 361 H C 1.715 177.045 175.328 0.003 0.000 1.107 361 H CA 1.946 57.999 56.048 0.008 0.000 1.192 361 H CB 0.080 29.844 29.762 0.002 0.000 1.346 361 H HN 0.529 nan 8.280 nan 0.000 0.478 362 T N -1.489 113.006 114.554 -0.099 0.000 3.366 362 T HA 0.085 4.437 4.350 0.004 0.000 0.249 362 T C 0.202 174.843 174.700 -0.099 0.000 1.028 362 T CA -0.304 61.680 62.100 -0.193 0.000 0.938 362 T CB -0.217 68.499 68.868 -0.254 0.000 1.046 362 T HN 0.208 nan 8.240 nan 0.000 0.587 363 N N 0.835 119.505 118.700 -0.050 0.000 2.607 363 N HA 0.201 4.943 4.740 0.004 0.000 0.271 363 N C -0.410 175.068 175.510 -0.054 0.000 1.142 363 N CA -0.277 52.709 53.050 -0.107 0.000 0.810 363 N CB 1.860 40.214 38.487 -0.222 0.000 1.306 363 N HN -0.045 nan 8.380 nan 0.000 0.536 364 D N 1.668 122.087 120.400 0.032 0.000 2.097 364 D HA -0.112 4.531 4.640 0.004 0.000 0.195 364 D C 1.857 178.175 176.300 0.029 0.000 0.989 364 D CA 1.177 55.285 54.000 0.180 0.000 0.827 364 D CB 0.361 41.309 40.800 0.247 0.000 0.966 364 D HN 0.311 nan 8.370 nan 0.000 0.456 365 V N 0.979 120.873 119.914 -0.033 0.000 2.324 365 V HA -0.269 3.853 4.120 0.004 0.000 0.250 365 V C 2.455 178.413 176.094 -0.227 0.000 1.060 365 V CA 1.777 64.055 62.300 -0.036 0.000 1.042 365 V CB -0.413 31.413 31.823 0.006 0.000 0.650 365 V HN 0.212 nan 8.190 nan 0.000 0.450 366 K N -0.321 119.748 120.400 -0.552 0.000 2.001 366 K HA -0.233 4.089 4.320 0.004 0.000 0.208 366 K C 2.302 178.684 176.600 -0.364 0.000 1.048 366 K CA 1.764 57.575 56.287 -0.793 0.000 0.932 366 K CB -0.141 31.768 32.500 -0.984 0.000 0.715 366 K HN 0.527 nan 8.250 nan 0.000 0.437 367 Q N 0.728 120.362 119.800 -0.276 0.000 2.096 367 Q HA -0.172 4.171 4.340 0.004 0.000 0.204 367 Q C 2.198 177.814 176.000 -0.640 0.000 0.982 367 Q CA 1.515 57.149 55.803 -0.281 0.000 0.850 367 Q CB -0.123 28.527 28.738 -0.146 0.000 0.901 367 Q HN 0.343 nan 8.270 nan 0.000 0.422 368 L N 0.607 121.411 121.223 -0.699 0.000 1.976 368 L HA -0.202 4.141 4.340 0.004 0.000 0.209 368 L C 2.624 179.350 176.870 -0.240 0.000 1.071 368 L CA 2.228 56.670 54.840 -0.663 0.000 0.746 368 L CB -0.972 40.881 42.059 -0.343 0.000 0.890 368 L HN 0.487 nan 8.230 nan 0.000 0.432 369 T N -3.303 111.298 114.554 0.078 0.000 2.699 369 T HA -0.280 4.072 4.350 0.004 0.000 0.268 369 T C 1.582 176.320 174.700 0.064 0.000 1.036 369 T CA 1.721 64.007 62.100 0.310 0.000 1.147 369 T CB -0.422 68.653 68.868 0.345 0.000 0.862 369 T HN 0.387 nan 8.240 nan 0.000 0.446 370 E N 1.324 121.450 120.200 -0.123 0.000 2.017 370 E HA -0.001 4.351 4.350 0.004 0.000 0.193 370 E C 2.725 179.075 176.600 -0.416 0.000 0.997 370 E CA 1.104 57.395 56.400 -0.181 0.000 0.804 370 E CB -0.506 29.149 29.700 -0.076 0.000 0.757 370 E HN 0.649 nan 8.360 nan 0.000 0.448 371 A N 0.678 122.970 122.820 -0.880 0.000 1.873 371 A HA -0.227 4.095 4.320 0.004 0.000 0.218 371 A C 2.493 179.777 177.584 -0.501 0.000 1.193 371 A CA 1.736 53.098 52.037 -1.125 0.000 0.629 371 A CB -1.032 17.261 19.000 -1.178 0.000 0.826 371 A HN 0.183 nan 8.150 nan 0.000 0.447 372 V N 0.111 119.827 119.914 -0.330 0.000 2.282 372 V HA -0.382 3.741 4.120 0.004 0.000 0.249 372 V C 2.747 178.799 176.094 -0.070 0.000 1.057 372 V CA 2.509 64.650 62.300 -0.264 0.000 1.032 372 V CB -0.912 30.714 31.823 -0.327 0.000 0.645 372 V HN 0.685 nan 8.190 nan 0.000 0.447 373 Q N -0.467 119.322 119.800 -0.017 0.000 2.061 373 Q HA -0.306 4.036 4.340 0.004 0.000 0.204 373 Q C 2.323 178.400 176.000 0.128 0.000 0.984 373 Q CA 2.117 57.969 55.803 0.083 0.000 0.846 373 Q CB -0.291 28.302 28.738 -0.241 0.000 0.902 373 Q HN 0.607 nan 8.270 nan 0.000 0.421 374 K N 1.075 121.459 120.400 -0.028 0.000 1.977 374 K HA -0.186 4.136 4.320 0.004 0.000 0.218 374 K C 2.048 178.585 176.600 -0.105 0.000 1.051 374 K CA 1.605 57.866 56.287 -0.042 0.000 0.953 374 K CB -0.241 32.217 32.500 -0.070 0.000 0.727 374 K HN 0.112 nan 8.250 nan 0.000 0.445 375 I N 0.827 121.278 120.570 -0.199 0.000 2.185 375 I HA -0.341 3.831 4.170 0.004 0.000 0.246 375 I C 2.163 178.273 176.117 -0.012 0.000 1.088 375 I CA 1.785 62.964 61.300 -0.202 0.000 1.347 375 I CB -0.725 37.167 38.000 -0.180 0.000 1.041 375 I HN 0.364 nan 8.210 nan 0.000 0.415 376 T N -0.048 114.570 114.554 0.107 0.000 2.821 376 T HA -0.151 4.201 4.350 0.004 0.000 0.267 376 T C 1.970 176.512 174.700 -0.265 0.000 1.046 376 T CA 1.983 64.070 62.100 -0.022 0.000 1.139 376 T CB -0.468 68.347 68.868 -0.087 0.000 0.871 376 T HN 0.617 nan 8.240 nan 0.000 0.454 377 T N 0.592 115.072 114.554 -0.123 0.000 2.812 377 T HA -0.011 4.341 4.350 0.004 0.000 0.264 377 T C 1.756 176.420 174.700 -0.060 0.000 1.042 377 T CA 1.066 63.138 62.100 -0.046 0.000 1.140 377 T CB -0.327 68.676 68.868 0.225 0.000 0.870 377 T HN 0.390 nan 8.240 nan 0.000 0.445 378 E N 1.051 121.191 120.200 -0.100 0.000 2.049 378 E HA -0.157 4.195 4.350 0.004 0.000 0.198 378 E C 2.489 179.082 176.600 -0.012 0.000 1.007 378 E CA 1.459 57.760 56.400 -0.165 0.000 0.809 378 E CB -0.358 29.042 29.700 -0.499 0.000 0.749 378 E HN 0.557 nan 8.360 nan 0.000 0.450 379 S N 0.246 115.956 115.700 0.015 0.000 2.387 379 S HA -0.187 4.285 4.470 0.004 0.000 0.230 379 S C 1.952 176.550 174.600 -0.003 0.000 1.035 379 S CA 1.170 59.475 58.200 0.174 0.000 1.014 379 S CB -0.335 62.892 63.200 0.044 0.000 0.836 379 S HN 0.217 nan 8.310 nan 0.000 0.466 380 I N 0.749 121.172 120.570 -0.245 0.000 2.179 380 I HA -0.120 4.052 4.170 0.004 0.000 0.242 380 I C 2.373 178.350 176.117 -0.233 0.000 1.088 380 I CA 1.066 62.120 61.300 -0.411 0.000 1.357 380 I CB -0.776 36.770 38.000 -0.758 0.000 1.051 380 I HN 0.199 nan 8.210 nan 0.000 0.409 381 V N 1.503 121.308 119.914 -0.183 0.000 2.282 381 V HA -0.294 3.828 4.120 0.004 0.000 0.249 381 V C 2.324 178.456 176.094 0.062 0.000 1.057 381 V CA 2.094 64.392 62.300 -0.004 0.000 1.032 381 V CB -0.339 31.586 31.823 0.171 0.000 0.645 381 V HN 0.330 nan 8.190 nan 0.000 0.447 382 I N -1.955 118.544 120.570 -0.119 0.000 2.277 382 I HA -0.160 4.012 4.170 0.004 0.000 0.243 382 I C 1.884 177.569 176.117 -0.720 0.000 1.094 382 I CA 1.515 62.535 61.300 -0.466 0.000 1.393 382 I CB -0.183 37.175 38.000 -1.070 0.000 1.078 382 I HN 0.399 nan 8.210 nan 0.000 0.417 383 W N 0.063 120.981 121.300 -0.637 0.000 2.534 383 W HA 0.372 5.034 4.660 0.004 0.000 0.339 383 W C 1.093 177.075 176.519 -0.895 0.000 0.961 383 W CA 0.298 57.108 57.345 -0.893 0.000 1.545 383 W CB 0.147 29.092 29.460 -0.858 0.000 1.104 383 W HN 0.251 nan 8.180 nan 0.000 0.538 384 G N 3.275 111.735 108.800 -0.566 0.000 2.246 384 G HA2 -0.310 3.653 3.960 0.004 0.000 0.273 384 G HA3 -0.310 3.653 3.960 0.004 0.000 0.273 384 G C 0.000 174.965 174.900 0.108 0.000 1.055 384 G CA 1.045 46.119 45.100 -0.044 0.000 0.851 384 G HN 0.376 nan 8.290 nan 0.000 0.500 385 K N -1.826 118.529 120.400 -0.075 0.000 2.587 385 K HA 0.655 4.977 4.320 0.004 0.000 0.276 385 K C -0.284 176.196 176.600 -0.200 0.000 0.956 385 K CA -0.529 55.746 56.287 -0.020 0.000 0.857 385 K CB 0.660 33.207 32.500 0.078 0.000 1.431 385 K HN 0.390 nan 8.250 nan 0.000 0.420 386 T N 0.216 114.668 114.554 -0.170 0.000 2.909 386 T HA 0.470 4.823 4.350 0.004 0.000 0.289 386 T C -2.087 172.553 174.700 -0.099 0.000 1.005 386 T CA -1.381 60.610 62.100 -0.181 0.000 1.084 386 T CB 0.926 69.724 68.868 -0.117 0.000 0.975 386 T HN 0.486 nan 8.240 nan 0.000 0.509 387 P HA 0.346 nan 4.420 nan 0.000 0.281 387 P C -0.858 176.355 177.300 -0.145 0.000 1.264 387 P CA -0.843 62.108 63.100 -0.248 0.000 0.824 387 P CB 0.940 32.352 31.700 -0.479 0.000 1.092 388 K N 1.542 121.800 120.400 -0.236 0.000 2.183 388 K HA 0.361 4.684 4.320 0.004 0.000 0.274 388 K C -1.137 175.332 176.600 -0.218 0.000 1.009 388 K CA -0.584 55.636 56.287 -0.113 0.000 0.888 388 K CB -0.011 32.406 32.500 -0.139 0.000 1.078 388 K HN 0.315 nan 8.250 nan 0.000 0.459 389 F N 2.202 122.071 119.950 -0.134 0.000 2.425 389 F HA 0.401 4.930 4.527 0.004 0.000 0.331 389 F C 0.602 176.289 175.800 -0.188 0.000 1.085 389 F CA -0.516 57.395 58.000 -0.147 0.000 1.028 389 F CB 1.432 40.361 39.000 -0.118 0.000 1.177 389 F HN 0.230 nan 8.300 nan 0.000 0.487 390 K N 4.098 124.489 120.400 -0.014 0.000 2.449 390 K HA 0.526 4.849 4.320 0.004 0.000 0.257 390 K C -1.366 175.196 176.600 -0.063 0.000 0.989 390 K CA -0.332 55.913 56.287 -0.070 0.000 0.916 390 K CB 1.145 33.625 32.500 -0.033 0.000 1.136 390 K HN 0.475 nan 8.250 nan 0.000 0.439 391 L N 4.612 125.711 121.223 -0.206 0.000 2.307 391 L HA 0.442 4.784 4.340 0.004 0.000 0.284 391 L C -1.951 174.898 176.870 -0.035 0.000 1.023 391 L CA -2.124 52.595 54.840 -0.202 0.000 0.810 391 L CB 1.459 43.166 42.059 -0.588 0.000 1.231 391 L HN 0.383 nan 8.230 nan 0.000 0.423 392 P HA 0.260 nan 4.420 nan 0.000 0.219 392 P C -0.641 176.768 177.300 0.182 0.000 1.832 392 P CA 0.282 63.466 63.100 0.140 0.000 1.014 392 P CB 0.557 32.356 31.700 0.166 0.000 1.939 393 I N -0.404 120.281 120.570 0.193 0.000 2.841 393 I HA 0.249 4.421 4.170 0.004 0.000 0.298 393 I C -0.974 175.269 176.117 0.210 0.000 1.304 393 I CA -1.196 60.237 61.300 0.222 0.000 1.019 393 I CB 3.310 41.474 38.000 0.273 0.000 1.282 393 I HN -0.074 nan 8.210 nan 0.000 0.432 394 Q N 5.776 125.643 119.800 0.111 0.000 2.304 394 Q HA 0.100 4.442 4.340 0.004 0.000 0.260 394 Q C 0.893 176.727 176.000 -0.277 0.000 0.965 394 Q CA -0.005 55.781 55.803 -0.028 0.000 0.898 394 Q CB 1.408 30.149 28.738 0.004 0.000 1.196 394 Q HN 0.666 nan 8.270 nan 0.000 0.402 395 K N 3.197 123.156 120.400 -0.736 0.000 2.107 395 K HA -0.311 4.012 4.320 0.004 0.000 0.211 395 K C 0.866 177.164 176.600 -0.504 0.000 1.049 395 K CA 2.299 57.824 56.287 -1.270 0.000 0.927 395 K CB 0.235 32.155 32.500 -0.967 0.000 0.714 395 K HN 0.648 nan 8.250 nan 0.000 0.452 396 E N -0.116 119.922 120.200 -0.270 0.000 2.028 396 E HA -0.101 4.252 4.350 0.004 0.000 0.191 396 E C 2.040 178.561 176.600 -0.132 0.000 0.988 396 E CA 1.931 58.227 56.400 -0.174 0.000 0.799 396 E CB -0.534 29.091 29.700 -0.125 0.000 0.755 396 E HN 0.338 nan 8.360 nan 0.000 0.447 397 T N 0.810 115.358 114.554 -0.010 0.000 2.635 397 T HA -0.220 4.132 4.350 0.004 0.000 0.267 397 T C 1.394 176.230 174.700 0.226 0.000 1.040 397 T CA 1.461 63.672 62.100 0.185 0.000 1.156 397 T CB -0.534 68.510 68.868 0.293 0.000 0.863 397 T HN 0.401 nan 8.240 nan 0.000 0.430 398 W N 2.052 123.337 121.300 -0.025 0.000 2.358 398 W HA -0.105 4.557 4.660 0.003 0.000 0.303 398 W C 1.840 178.351 176.519 -0.013 0.000 1.208 398 W CA 1.319 58.653 57.345 -0.018 0.000 1.274 398 W CB -0.243 29.171 29.460 -0.076 0.000 1.138 398 W HN 0.429 nan 8.180 nan 0.000 0.515 399 E N -0.590 119.581 120.200 -0.049 0.000 2.150 399 E HA -0.150 4.202 4.350 0.004 0.000 0.193 399 E C 2.021 178.414 176.600 -0.344 0.000 0.985 399 E CA 1.709 58.025 56.400 -0.140 0.000 0.814 399 E CB -0.259 29.365 29.700 -0.126 0.000 0.752 399 E HN 0.062 nan 8.360 nan 0.000 0.466 400 T N -0.557 113.765 114.554 -0.387 0.000 2.995 400 T HA -0.079 4.274 4.350 0.004 0.000 0.269 400 T C 0.470 174.757 174.700 -0.688 0.000 1.091 400 T CA 0.718 62.419 62.100 -0.665 0.000 1.128 400 T CB 0.048 68.284 68.868 -1.053 0.000 0.891 400 T HN 0.332 nan 8.240 nan 0.000 0.492 401 W N -0.585 120.535 121.300 -0.301 0.000 1.807 401 W HA 0.271 4.933 4.660 0.002 0.000 0.251 401 W C 1.331 177.613 176.519 -0.395 0.000 0.848 401 W CA -1.069 56.093 57.345 -0.306 0.000 1.157 401 W CB -0.538 28.863 29.460 -0.098 0.000 0.992 401 W HN 0.387 nan 8.180 nan 0.000 0.506 402 W N 1.867 122.791 121.300 -0.627 0.000 2.392 402 W HA -0.164 4.498 4.660 0.003 0.000 0.279 402 W C 1.402 177.658 176.519 -0.438 0.000 1.225 402 W CA 1.967 58.790 57.345 -0.870 0.000 1.233 402 W CB -1.698 26.659 29.460 -1.839 0.000 1.122 402 W HN -0.220 nan 8.180 nan 0.000 0.561 403 T N 0.233 114.105 114.554 -1.137 0.000 2.708 403 T HA -0.255 4.098 4.350 0.004 0.000 0.266 403 T C 1.448 175.928 174.700 -0.367 0.000 1.037 403 T CA 1.638 63.153 62.100 -0.975 0.000 1.146 403 T CB -0.803 67.459 68.868 -1.010 0.000 0.865 403 T HN -0.026 nan 8.240 nan 0.000 0.435 404 E N 1.348 121.269 120.200 -0.465 0.000 2.352 404 E HA -0.159 4.194 4.350 0.004 0.000 0.203 404 E C 0.882 177.056 176.600 -0.709 0.000 1.024 404 E CA 1.338 57.359 56.400 -0.632 0.000 0.842 404 E CB -0.435 28.647 29.700 -1.030 0.000 0.753 404 E HN 0.890 nan 8.360 nan 0.000 0.508 405 Y N -2.989 117.344 120.300 0.054 0.000 2.672 405 Y HA 0.192 4.744 4.550 0.003 0.000 0.252 405 Y C 0.714 176.713 175.900 0.165 0.000 1.132 405 Y CA -1.017 57.129 58.100 0.076 0.000 1.228 405 Y CB -0.024 38.457 38.460 0.034 0.000 1.310 405 Y HN -0.014 nan 8.280 nan 0.000 0.549 406 W N 3.468 124.833 121.300 0.109 0.000 2.190 406 W HA 0.145 4.807 4.660 0.003 0.000 0.330 406 W C 0.062 176.647 176.519 0.111 0.000 1.299 406 W CA 0.713 58.170 57.345 0.187 0.000 1.215 406 W CB 1.023 30.664 29.460 0.302 0.000 1.147 406 W HN 0.256 nan 8.180 nan 0.000 0.563 407 Q N 2.803 122.313 119.800 -0.482 0.000 2.081 407 Q HA 0.202 4.544 4.340 0.004 0.000 0.220 407 Q C 0.165 175.863 176.000 -0.503 0.000 0.775 407 Q CA -0.255 55.344 55.803 -0.340 0.000 0.983 407 Q CB 1.391 29.989 28.738 -0.233 0.000 1.188 407 Q HN 0.380 nan 8.270 nan 0.000 0.458 408 A N 0.389 122.628 122.820 -0.968 0.000 2.256 408 A HA 0.431 4.753 4.320 0.004 0.000 0.318 408 A C 1.123 178.385 177.584 -0.537 0.000 1.103 408 A CA 0.045 51.494 52.037 -0.979 0.000 0.860 408 A CB 0.551 18.328 19.000 -2.037 0.000 1.182 408 A HN 0.201 nan 8.150 nan 0.000 0.501 409 T N -2.171 112.039 114.554 -0.574 0.000 3.035 409 T HA 0.066 4.418 4.350 0.004 0.000 0.259 409 T C 0.705 175.457 174.700 0.087 0.000 1.078 409 T CA 0.381 62.398 62.100 -0.138 0.000 1.132 409 T CB -0.329 68.519 68.868 -0.033 0.000 0.900 409 T HN 0.680 nan 8.240 nan 0.000 0.480 410 W N 1.131 122.707 121.300 0.461 0.000 2.260 410 W HA 0.728 5.390 4.660 0.004 0.000 0.366 410 W C -0.676 176.242 176.519 0.664 0.000 1.315 410 W CA -1.543 56.100 57.345 0.497 0.000 1.458 410 W CB 0.345 30.118 29.460 0.521 0.000 1.255 410 W HN -0.031 nan 8.180 nan 0.000 0.671 411 I N 2.444 123.544 120.570 0.884 0.000 2.534 411 I HA 0.159 4.332 4.170 0.004 0.000 0.286 411 I C -1.945 174.392 176.117 0.368 0.000 1.094 411 I CA -2.147 59.527 61.300 0.623 0.000 1.055 411 I CB 2.056 40.209 38.000 0.255 0.000 1.225 411 I HN -0.018 nan 8.210 nan 0.000 0.435 412 P HA 0.149 nan 4.420 nan 0.000 0.282 412 P C -0.805 176.350 177.300 -0.241 0.000 1.286 412 P CA -0.127 63.073 63.100 0.166 0.000 0.777 412 P CB 0.981 32.851 31.700 0.284 0.000 1.184 413 E N -0.636 119.465 120.200 -0.164 0.000 2.204 413 E HA 0.377 4.730 4.350 0.004 0.000 0.276 413 E C -0.708 175.752 176.600 -0.234 0.000 0.974 413 E CA -0.106 56.065 56.400 -0.382 0.000 0.815 413 E CB 1.108 30.698 29.700 -0.183 0.000 1.119 413 E HN 0.478 nan 8.360 nan 0.000 0.393 414 W N 0.847 122.022 121.300 -0.207 0.000 3.062 414 W HA 0.567 5.230 4.660 0.005 0.000 0.336 414 W C -0.971 175.232 176.519 -0.526 0.000 1.224 414 W CA -1.099 56.016 57.345 -0.383 0.000 1.159 414 W CB 0.354 29.423 29.460 -0.651 0.000 1.454 414 W HN 0.435 nan 8.180 nan 0.000 0.569 415 E N 0.607 120.600 120.200 -0.345 0.000 2.343 415 E HA 0.608 4.960 4.350 0.004 0.000 0.278 415 E C -1.901 174.300 176.600 -0.665 0.000 0.910 415 E CA -0.918 55.226 56.400 -0.427 0.000 0.757 415 E CB 1.983 31.600 29.700 -0.138 0.000 1.218 415 E HN 0.277 nan 8.360 nan 0.000 0.435 416 F N 1.586 121.534 119.950 -0.003 0.000 2.394 416 F HA 0.524 5.053 4.527 0.004 0.000 0.340 416 F C 0.462 176.263 175.800 0.001 0.000 1.105 416 F CA -0.618 57.359 58.000 -0.038 0.000 1.124 416 F CB 1.689 40.665 39.000 -0.041 0.000 1.145 416 F HN 0.460 nan 8.300 nan 0.000 0.505 417 V N -0.339 119.651 119.914 0.126 0.000 3.167 417 V HA 0.635 4.757 4.120 0.004 0.000 0.310 417 V C -1.174 174.978 176.094 0.098 0.000 1.207 417 V CA -1.129 61.230 62.300 0.097 0.000 1.059 417 V CB 2.356 34.215 31.823 0.061 0.000 1.079 417 V HN 0.618 nan 8.190 nan 0.000 0.446 418 N N 1.201 119.950 118.700 0.082 0.000 2.699 418 N HA 0.330 5.072 4.740 0.004 0.000 0.232 418 N C -0.248 175.302 175.510 0.066 0.000 1.027 418 N CA -0.259 52.835 53.050 0.073 0.000 0.920 418 N CB 0.916 39.442 38.487 0.064 0.000 1.148 418 N HN 0.866 nan 8.380 nan 0.000 0.509 419 T N 3.136 117.729 114.554 0.066 0.000 2.596 419 T HA -0.014 4.338 4.350 0.004 0.000 0.252 419 T C -2.101 172.626 174.700 0.045 0.000 1.033 419 T CA -0.122 62.014 62.100 0.059 0.000 1.215 419 T CB -0.309 68.590 68.868 0.051 0.000 1.011 419 T HN 0.212 nan 8.240 nan 0.000 0.498 420 P HA 0.175 nan 4.420 nan 0.000 0.271 420 P C -1.775 175.522 177.300 -0.004 0.000 1.233 420 P CA -1.405 61.720 63.100 0.040 0.000 0.764 420 P CB 0.470 32.216 31.700 0.076 0.000 0.825 421 P HA -0.133 nan 4.420 nan 0.000 0.222 421 P C 0.913 178.150 177.300 -0.104 0.000 1.142 421 P CA 1.183 64.257 63.100 -0.043 0.000 0.788 421 P CB 0.061 31.747 31.700 -0.023 0.000 0.767 422 L N -2.128 118.990 121.223 -0.175 0.000 2.357 422 L HA -0.017 4.325 4.340 0.004 0.000 0.211 422 L C 2.148 178.586 176.870 -0.719 0.000 1.075 422 L CA 0.454 55.062 54.840 -0.386 0.000 0.830 422 L CB -0.433 41.378 42.059 -0.413 0.000 0.996 422 L HN -0.216 nan 8.230 nan 0.000 0.467 423 V N 0.240 119.815 119.914 -0.565 0.000 2.490 423 V HA -0.259 3.864 4.120 0.004 0.000 0.250 423 V C 2.567 178.582 176.094 -0.131 0.000 1.061 423 V CA 1.488 63.496 62.300 -0.486 0.000 1.064 423 V CB -0.630 31.242 31.823 0.082 0.000 0.670 423 V HN 0.390 nan 8.190 nan 0.000 0.461 424 K N 0.564 120.916 120.400 -0.080 0.000 1.967 424 K HA -0.154 4.168 4.320 0.004 0.000 0.212 424 K C 2.133 178.702 176.600 -0.052 0.000 1.044 424 K CA 1.614 57.900 56.287 -0.002 0.000 0.942 424 K CB -0.755 31.727 32.500 -0.029 0.000 0.726 424 K HN 0.268 nan 8.250 nan 0.000 0.440 425 L N 1.224 122.379 121.223 -0.113 0.000 2.089 425 L HA -0.227 4.115 4.340 0.004 0.000 0.213 425 L C 2.324 179.127 176.870 -0.111 0.000 1.079 425 L CA 1.736 56.515 54.840 -0.102 0.000 0.758 425 L CB -1.171 40.830 42.059 -0.096 0.000 0.891 425 L HN 0.483 nan 8.230 nan 0.000 0.433 426 W N -1.224 119.827 121.300 -0.415 0.000 2.409 426 W HA -0.237 4.425 4.660 0.003 0.000 0.299 426 W C 2.106 178.396 176.519 -0.382 0.000 1.203 426 W CA 0.952 58.021 57.345 -0.461 0.000 1.298 426 W CB -0.268 28.673 29.460 -0.864 0.000 1.127 426 W HN 0.166 nan 8.180 nan 0.000 0.528 427 Y N 1.030 121.253 120.300 -0.128 0.000 2.516 427 Y HA -0.106 4.446 4.550 0.003 0.000 0.291 427 Y C 2.625 178.432 175.900 -0.154 0.000 1.131 427 Y CA 1.622 59.634 58.100 -0.147 0.000 1.281 427 Y CB -0.987 37.481 38.460 0.013 0.000 1.013 427 Y HN 0.148 nan 8.280 nan 0.000 0.554 428 Q N -0.220 119.559 119.800 -0.034 0.000 2.515 428 Q HA -0.091 4.251 4.340 0.004 0.000 0.212 428 Q C 0.873 176.805 176.000 -0.113 0.000 0.970 428 Q CA 0.496 56.269 55.803 -0.050 0.000 0.941 428 Q CB -0.073 28.630 28.738 -0.058 0.000 0.998 428 Q HN 0.376 nan 8.270 nan 0.000 0.518 429 L N 1.178 122.266 121.223 -0.225 0.000 2.653 429 L HA 0.268 4.610 4.340 0.004 0.000 0.231 429 L C 0.017 176.724 176.870 -0.272 0.000 1.153 429 L CA 0.456 55.115 54.840 -0.302 0.000 0.933 429 L CB 0.182 41.916 42.059 -0.543 0.000 1.175 429 L HN 0.146 nan 8.230 nan 0.000 0.473 430 E N 0.333 120.439 120.200 -0.156 0.000 2.343 430 E HA 0.120 4.473 4.350 0.004 0.000 0.269 430 E C 0.128 176.698 176.600 -0.049 0.000 1.047 430 E CA -0.211 56.142 56.400 -0.078 0.000 0.874 430 E CB 0.912 30.622 29.700 0.017 0.000 1.033 430 E HN 0.088 nan 8.360 nan 0.000 0.409 431 K N 0.000 120.382 120.400 -0.030 0.000 2.780 431 K HA 0.000 4.322 4.320 0.004 0.000 0.191 431 K CA 0.000 56.278 56.287 -0.015 0.000 0.838 431 K CB 0.000 32.495 32.500 -0.008 0.000 1.064 431 K HN 0.000 nan 8.250 nan 0.000 0.543