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 1sva_1_3 DATA FIRST_RESID 14 DATA SEQUENCE PKKPKEPVQV PKLVIKGGIE VLGVKTGVDS FTEVECFLNP QMGNPDEHQK DATA SEQUENCE GLSKSLAAEK QFTDDSPDKE QLPCYSVARI PLPNINEDLT CGNILMWEAV DATA SEQUENCE TVKTEVIGVT AMLNLHSGTQ KTHENGAGKP IQGSNFHFFA VGGEPLELQG DATA SEQUENCE VLANYRTKYP AQTVTPKNAT VDSQQMNTDH KAVLDKDNAY PVECWVPDPS DATA SEQUENCE KNENTRYFGT YTGGENVPPV LHITNTATTV LLDEQGVGPL CKADSLYVSA DATA SEQUENCE VDICGLFTNT SGTQQWKGLP RYFKITLRKR SVKNPYPISF LLSDLINRRT DATA SEQUENCE QRVDGQPMIG MSSQVEEVRV YEDTEELPGD PDMIRYIDEF GQ 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 14 P HA 0.000 nan 4.420 nan 0.000 0.216 14 P C 0.000 177.300 177.300 0.000 0.000 1.155 14 P CA 0.000 63.100 63.100 -0.000 0.000 0.800 14 P CB 0.000 31.700 31.700 -0.000 0.000 0.726 15 K N 1.287 121.687 120.400 0.000 0.000 2.130 15 K HA 0.579 4.899 4.320 -0.000 0.000 0.268 15 K C -0.232 176.368 176.600 0.000 0.000 0.983 15 K CA -0.919 55.368 56.287 0.000 0.000 0.893 15 K CB 1.932 34.432 32.500 0.000 0.000 1.066 15 K HN 0.236 nan 8.250 nan 0.000 0.450 16 K N 3.511 123.911 120.400 0.000 0.000 2.227 16 K HA 0.213 4.533 4.320 -0.000 0.000 0.280 16 K C -2.069 174.532 176.600 0.001 0.000 1.041 16 K CA -1.712 54.576 56.287 0.001 0.000 0.905 16 K CB 0.652 33.152 32.500 0.001 0.000 1.068 16 K HN 0.394 nan 8.250 nan 0.000 0.470 17 P HA 0.099 nan 4.420 nan 0.000 0.275 17 P C -1.130 176.171 177.300 0.002 0.000 1.276 17 P CA -0.276 62.824 63.100 0.001 0.000 0.782 17 P CB 0.732 32.433 31.700 0.001 0.000 0.851 18 K N 1.879 122.280 120.400 0.002 0.000 2.339 18 K HA 0.029 4.349 4.320 -0.000 0.000 0.260 18 K C 0.785 177.386 176.600 0.003 0.000 0.989 18 K CA -0.145 56.144 56.287 0.002 0.000 0.888 18 K CB 0.276 32.778 32.500 0.003 0.000 0.983 18 K HN 0.466 nan 8.250 nan 0.000 0.515 19 E N 1.659 121.861 120.200 0.003 0.000 2.373 19 E HA 0.106 4.456 4.350 -0.000 0.000 0.267 19 E C -2.176 174.427 176.600 0.005 0.000 1.032 19 E CA -1.773 54.630 56.400 0.004 0.000 0.889 19 E CB -0.256 29.447 29.700 0.004 0.000 0.984 19 E HN 0.315 nan 8.360 nan 0.000 0.425 20 P HA 0.004 nan 4.420 nan 0.000 0.271 20 P C -0.197 177.108 177.300 0.008 0.000 1.218 20 P CA -0.385 62.718 63.100 0.006 0.000 0.780 20 P CB 0.457 32.161 31.700 0.006 0.000 0.901 21 V N -0.091 119.828 119.914 0.009 0.000 3.432 21 V HA 0.104 4.224 4.120 -0.000 0.000 0.304 21 V C 0.488 176.591 176.094 0.014 0.000 1.107 21 V CA -0.443 61.864 62.300 0.011 0.000 1.153 21 V CB -0.244 31.586 31.823 0.012 0.000 1.072 21 V HN 0.406 nan 8.190 nan 0.000 0.485 22 Q N 0.421 120.231 119.800 0.017 0.000 2.259 22 Q HA 0.675 5.015 4.340 -0.000 0.000 0.246 22 Q C -0.825 175.192 176.000 0.028 0.000 0.920 22 Q CA -0.045 55.770 55.803 0.021 0.000 0.895 22 Q CB 1.566 30.317 28.738 0.021 0.000 1.220 22 Q HN 0.759 nan 8.270 nan 0.000 0.439 23 V N 4.296 124.229 119.914 0.032 0.000 3.049 23 V HA 0.514 4.634 4.120 -0.000 0.000 0.309 23 V C -2.254 173.871 176.094 0.052 0.000 1.148 23 V CA -1.549 60.778 62.300 0.044 0.000 0.990 23 V CB 2.089 33.933 31.823 0.036 0.000 1.039 23 V HN 0.928 nan 8.190 nan 0.000 0.430 24 P HA 0.102 nan 4.420 nan 0.000 0.265 24 P C -0.803 176.506 177.300 0.014 0.000 1.193 24 P CA -0.224 62.922 63.100 0.076 0.000 0.765 24 P CB 0.664 32.473 31.700 0.181 0.000 0.823 25 K N 3.428 123.820 120.400 -0.014 0.000 2.349 25 K HA 0.134 4.454 4.320 -0.000 0.000 0.288 25 K C -0.121 176.437 176.600 -0.070 0.000 1.058 25 K CA -0.714 55.554 56.287 -0.032 0.000 0.953 25 K CB 0.156 32.642 32.500 -0.024 0.000 0.997 25 K HN 0.321 nan 8.250 nan 0.000 0.477 26 L N 5.961 127.152 121.223 -0.055 0.000 2.410 26 L HA 0.028 4.368 4.340 -0.000 0.000 0.273 26 L C 0.364 177.197 176.870 -0.062 0.000 1.144 26 L CA 0.469 55.268 54.840 -0.069 0.000 0.863 26 L CB 1.296 43.331 42.059 -0.041 0.000 1.140 26 L HN 0.667 nan 8.230 nan 0.000 0.463 27 V N 6.198 126.065 119.914 -0.078 0.000 2.575 27 V HA 0.276 4.396 4.120 -0.000 0.000 0.242 27 V C 0.700 176.770 176.094 -0.041 0.000 1.045 27 V CA 1.146 63.412 62.300 -0.057 0.000 1.065 27 V CB 0.081 31.865 31.823 -0.064 0.000 0.717 27 V HN 0.783 nan 8.190 nan 0.000 0.467 28 I N -0.437 120.106 120.570 -0.045 0.000 2.842 28 I HA 0.395 4.565 4.170 -0.000 0.000 0.296 28 I C -1.755 174.343 176.117 -0.033 0.000 1.538 28 I CA -0.678 60.603 61.300 -0.031 0.000 0.994 28 I CB 1.941 39.927 38.000 -0.024 0.000 1.372 28 I HN 0.079 nan 8.210 nan 0.000 0.478 29 K N 5.227 125.613 120.400 -0.024 0.000 2.464 29 K HA 0.887 5.207 4.320 -0.000 0.000 0.253 29 K C -0.957 175.633 176.600 -0.016 0.000 0.933 29 K CA 0.023 56.297 56.287 -0.020 0.000 0.801 29 K CB 2.377 34.869 32.500 -0.014 0.000 1.271 29 K HN 1.006 nan 8.250 nan 0.000 0.430 30 G N 1.493 110.282 108.800 -0.017 0.000 2.441 30 G HA2 0.350 4.310 3.960 -0.000 0.000 0.225 30 G HA3 0.350 4.310 3.960 -0.000 0.000 0.225 30 G C -0.672 174.216 174.900 -0.020 0.000 1.200 30 G CA -0.348 44.742 45.100 -0.015 0.000 0.947 30 G HN 0.786 nan 8.290 nan 0.000 0.484 31 G N -1.008 107.778 108.800 -0.023 0.000 2.531 31 G HA2 0.519 4.479 3.960 -0.000 0.000 0.281 31 G HA3 0.519 4.479 3.960 -0.000 0.000 0.281 31 G C 1.144 176.016 174.900 -0.047 0.000 1.382 31 G CA 0.278 45.359 45.100 -0.031 0.000 1.045 31 G HN 1.101 nan 8.290 nan 0.000 0.533 32 I N -0.096 120.438 120.570 -0.060 0.000 2.399 32 I HA -0.183 3.987 4.170 -0.000 0.000 0.254 32 I C 2.390 178.469 176.117 -0.064 0.000 1.146 32 I CA 1.718 62.971 61.300 -0.079 0.000 1.412 32 I CB -0.384 37.559 38.000 -0.096 0.000 1.076 32 I HN 0.596 nan 8.210 nan 0.000 0.432 33 E N 0.103 120.275 120.200 -0.046 0.000 2.097 33 E HA -0.209 4.141 4.350 -0.000 0.000 0.196 33 E C 2.198 178.781 176.600 -0.028 0.000 1.000 33 E CA 1.804 58.184 56.400 -0.033 0.000 0.804 33 E CB -0.888 28.797 29.700 -0.025 0.000 0.740 33 E HN 0.419 nan 8.360 nan 0.000 0.454 34 V N 1.309 121.205 119.914 -0.030 0.000 2.546 34 V HA -0.267 3.853 4.120 -0.000 0.000 0.254 34 V C 2.189 178.271 176.094 -0.020 0.000 1.076 34 V CA 1.365 63.651 62.300 -0.024 0.000 1.087 34 V CB -0.602 31.204 31.823 -0.029 0.000 0.674 34 V HN 0.306 nan 8.190 nan 0.000 0.470 35 L N 0.626 121.828 121.223 -0.036 0.000 2.081 35 L HA -0.186 4.154 4.340 -0.000 0.000 0.212 35 L C 2.565 179.450 176.870 0.027 0.000 1.080 35 L CA 1.858 56.679 54.840 -0.032 0.000 0.754 35 L CB -1.089 40.918 42.059 -0.086 0.000 0.893 35 L HN 0.518 nan 8.230 nan 0.000 0.433 36 G N -0.572 108.238 108.800 0.015 0.000 2.537 36 G HA2 -0.145 3.815 3.960 -0.000 0.000 0.220 36 G HA3 -0.145 3.815 3.960 -0.000 0.000 0.220 36 G C 0.744 175.666 174.900 0.037 0.000 1.111 36 G CA 0.024 45.142 45.100 0.030 0.000 0.748 36 G HN 0.172 nan 8.290 nan 0.000 0.564 37 V N 0.812 120.746 119.914 0.032 0.000 2.637 37 V HA 0.104 4.224 4.120 -0.000 0.000 0.296 37 V C 0.523 176.645 176.094 0.046 0.000 1.046 37 V CA -0.260 62.057 62.300 0.029 0.000 1.066 37 V CB 1.249 33.082 31.823 0.016 0.000 0.968 37 V HN 0.218 nan 8.190 nan 0.000 0.483 38 K N 3.684 124.104 120.400 0.033 0.000 2.349 38 K HA 0.344 4.664 4.320 -0.000 0.000 0.288 38 K C 0.367 176.982 176.600 0.025 0.000 1.058 38 K CA -0.139 56.168 56.287 0.033 0.000 0.953 38 K CB 0.713 33.224 32.500 0.018 0.000 0.997 38 K HN 0.924 nan 8.250 nan 0.000 0.477 39 T N -0.804 113.771 114.554 0.034 0.000 2.949 39 T HA 0.506 4.856 4.350 -0.000 0.000 0.287 39 T C 0.791 175.494 174.700 0.005 0.000 1.034 39 T CA -1.037 61.077 62.100 0.024 0.000 1.018 39 T CB 1.641 70.541 68.868 0.052 0.000 1.135 39 T HN 0.501 nan 8.240 nan 0.000 0.532 40 G N -0.552 108.249 108.800 0.002 0.000 2.529 40 G HA2 0.336 4.296 3.960 -0.000 0.000 0.277 40 G HA3 0.336 4.296 3.960 -0.000 0.000 0.277 40 G C 0.836 175.727 174.900 -0.014 0.000 1.383 40 G CA -0.186 44.911 45.100 -0.005 0.000 1.050 40 G HN 0.672 nan 8.290 nan 0.000 0.526 41 V N -0.530 119.375 119.914 -0.015 0.000 2.878 41 V HA 0.036 4.156 4.120 -0.000 0.000 0.250 41 V C 1.402 177.497 176.094 0.001 0.000 1.075 41 V CA 1.417 63.699 62.300 -0.029 0.000 1.096 41 V CB -0.172 31.633 31.823 -0.031 0.000 0.724 41 V HN 0.574 nan 8.190 nan 0.000 0.467 42 D N 0.212 120.631 120.400 0.031 0.000 2.325 42 D HA 0.106 4.746 4.640 -0.000 0.000 0.225 42 D C 1.142 177.520 176.300 0.130 0.000 1.096 42 D CA 0.452 54.497 54.000 0.075 0.000 0.844 42 D CB 0.328 41.168 40.800 0.066 0.000 0.925 42 D HN 0.546 nan 8.370 nan 0.000 0.513 43 S N 0.784 116.542 115.700 0.097 0.000 2.626 43 S HA 0.414 4.884 4.470 -0.000 0.000 0.257 43 S C -0.142 174.619 174.600 0.268 0.000 1.288 43 S CA -0.430 57.827 58.200 0.095 0.000 0.980 43 S CB 0.658 63.893 63.200 0.058 0.000 0.975 43 S HN 0.181 nan 8.310 nan 0.000 0.577 44 F N -1.893 118.134 119.950 0.128 0.000 2.708 44 F HA 0.651 5.178 4.527 -0.000 0.000 0.309 44 F C -0.869 175.007 175.800 0.127 0.000 1.120 44 F CA -0.295 57.801 58.000 0.159 0.000 0.978 44 F CB 1.055 40.121 39.000 0.109 0.000 1.283 44 F HN 0.902 nan 8.300 nan 0.000 0.439 45 T N -0.432 114.370 114.554 0.413 0.000 2.901 45 T HA 0.720 5.070 4.350 -0.000 0.000 0.293 45 T C -1.547 173.275 174.700 0.203 0.000 1.084 45 T CA -0.634 61.573 62.100 0.178 0.000 1.008 45 T CB 2.338 71.215 68.868 0.014 0.000 1.170 45 T HN 0.825 nan 8.240 nan 0.000 0.509 46 E N 1.131 121.395 120.200 0.105 0.000 2.191 46 E HA 0.574 4.924 4.350 -0.000 0.000 0.263 46 E C -1.249 175.355 176.600 0.006 0.000 0.881 46 E CA -0.966 55.487 56.400 0.089 0.000 0.757 46 E CB 2.403 32.180 29.700 0.128 0.000 1.147 46 E HN 0.459 nan 8.360 nan 0.000 0.414 47 V N 3.161 123.061 119.914 -0.024 0.000 2.384 47 V HA 0.222 4.342 4.120 -0.000 0.000 0.287 47 V C -0.356 175.689 176.094 -0.082 0.000 1.020 47 V CA -0.645 61.611 62.300 -0.074 0.000 0.850 47 V CB 1.490 33.238 31.823 -0.126 0.000 0.987 47 V HN 0.659 nan 8.190 nan 0.000 0.436 48 E N 3.759 123.898 120.200 -0.102 0.000 2.113 48 E HA 0.574 4.924 4.350 -0.000 0.000 0.273 48 E C -0.431 176.057 176.600 -0.187 0.000 0.924 48 E CA -0.344 55.937 56.400 -0.198 0.000 0.764 48 E CB 1.401 31.028 29.700 -0.122 0.000 1.104 48 E HN 0.939 nan 8.360 nan 0.000 0.406 49 C N 1.631 120.798 119.300 -0.222 0.000 3.308 49 C HA 0.924 5.384 4.460 -0.000 0.000 0.360 49 C C -1.125 173.866 174.990 0.002 0.000 1.695 49 C CA -1.060 57.874 59.018 -0.139 0.000 1.366 49 C CB 0.435 28.053 27.740 -0.203 0.000 2.121 49 C HN 0.767 nan 8.230 nan 0.000 0.442 50 F N -1.395 118.537 119.950 -0.029 0.000 2.773 50 F HA 0.854 5.381 4.527 -0.000 0.000 0.314 50 F C -2.177 173.686 175.800 0.105 0.000 1.160 50 F CA -1.535 56.514 58.000 0.081 0.000 0.920 50 F CB 0.796 39.810 39.000 0.022 0.000 1.323 50 F HN 0.673 nan 8.300 nan 0.000 0.457 51 L N 2.591 124.099 121.223 0.476 0.000 2.431 51 L HA 0.449 4.789 4.340 -0.000 0.000 0.266 51 L C -0.923 176.174 176.870 0.378 0.000 0.978 51 L CA -0.889 54.125 54.840 0.290 0.000 0.822 51 L CB 2.215 44.425 42.059 0.251 0.000 1.310 51 L HN 0.666 nan 8.230 nan 0.000 0.409 52 N N 2.996 121.878 118.700 0.303 0.000 2.515 52 N HA 0.432 5.172 4.740 -0.000 0.000 0.279 52 N C -2.490 173.127 175.510 0.179 0.000 1.164 52 N CA -1.055 52.142 53.050 0.246 0.000 0.982 52 N CB 1.560 40.181 38.487 0.223 0.000 1.170 52 N HN 0.325 nan 8.380 nan 0.000 0.474 53 P HA 0.197 nan 4.420 nan 0.000 0.286 53 P C -1.074 176.295 177.300 0.116 0.000 1.261 53 P CA -0.382 62.797 63.100 0.131 0.000 0.821 53 P CB 1.096 32.867 31.700 0.118 0.000 1.013 54 Q N 2.812 122.677 119.800 0.109 0.000 2.706 54 Q HA 0.253 4.593 4.340 -0.000 0.000 0.250 54 Q C 0.590 176.647 176.000 0.095 0.000 1.120 54 Q CA -0.532 55.333 55.803 0.103 0.000 0.972 54 Q CB 1.126 29.929 28.738 0.109 0.000 1.173 54 Q HN 0.402 nan 8.270 nan 0.000 0.522 55 M N -0.881 118.782 119.600 0.106 0.000 2.492 55 M HA 0.097 4.577 4.480 -0.000 0.000 0.262 55 M C 1.175 177.570 176.300 0.159 0.000 1.090 55 M CA 0.933 56.309 55.300 0.126 0.000 1.110 55 M CB -0.155 32.546 32.600 0.168 0.000 1.407 55 M HN 0.652 nan 8.290 nan 0.000 0.470 56 G N -0.740 108.140 108.800 0.134 0.000 3.876 56 G HA2 -0.173 3.787 3.960 -0.000 0.000 0.203 56 G HA3 -0.173 3.787 3.960 -0.000 0.000 0.203 56 G C -0.017 174.947 174.900 0.106 0.000 1.162 56 G CA -0.286 44.891 45.100 0.130 0.000 0.903 56 G HN 0.259 nan 8.290 nan 0.000 0.390 57 N N 1.477 120.242 118.700 0.107 0.000 2.642 57 N HA -0.121 4.619 4.740 -0.000 0.000 0.269 57 N C -0.858 174.698 175.510 0.076 0.000 1.073 57 N CA 1.210 54.313 53.050 0.088 0.000 0.748 57 N CB -0.348 38.184 38.487 0.075 0.000 0.894 57 N HN 0.497 nan 8.380 nan 0.000 0.548 58 P HA -0.208 nan 4.420 nan 0.000 0.210 58 P C 0.528 177.863 177.300 0.060 0.000 1.185 58 P CA 1.701 64.843 63.100 0.070 0.000 0.924 58 P CB 0.218 31.963 31.700 0.074 0.000 0.786 59 D N -0.634 119.806 120.400 0.068 0.000 2.570 59 D HA 0.056 4.696 4.640 -0.000 0.000 0.266 59 D C 0.705 177.012 176.300 0.012 0.000 1.182 59 D CA -0.350 53.682 54.000 0.053 0.000 1.088 59 D CB -0.375 40.488 40.800 0.105 0.000 1.186 59 D HN 0.133 nan 8.370 nan 0.000 0.618 60 E N -1.047 119.106 120.200 -0.079 0.000 2.609 60 E HA 0.114 4.464 4.350 -0.000 0.000 0.208 60 E C -0.253 176.166 176.600 -0.302 0.000 1.013 60 E CA -0.151 56.148 56.400 -0.169 0.000 1.093 60 E CB -0.495 29.084 29.700 -0.203 0.000 1.129 60 E HN 0.621 nan 8.360 nan 0.000 0.450 61 H N -0.081 119.013 119.070 0.041 0.000 3.067 61 H HA 0.251 4.807 4.556 -0.000 0.000 0.241 61 H C 0.072 175.429 175.328 0.047 0.000 0.961 61 H CA -0.048 56.024 56.048 0.040 0.000 1.123 61 H CB 0.897 30.682 29.762 0.039 0.000 1.448 61 H HN 0.039 nan 8.280 nan 0.000 0.457 62 Q N 1.980 121.884 119.800 0.173 0.000 2.569 62 Q HA 0.260 4.599 4.340 -0.000 0.000 0.226 62 Q C -0.722 175.341 176.000 0.106 0.000 1.136 62 Q CA -0.175 55.710 55.803 0.137 0.000 0.947 62 Q CB 1.335 30.158 28.738 0.142 0.000 1.218 62 Q HN 0.161 nan 8.270 nan 0.000 0.547 63 K N -0.208 120.245 120.400 0.088 0.000 2.098 63 K HA 0.450 4.770 4.320 -0.000 0.000 0.258 63 K C 0.692 177.343 176.600 0.085 0.000 0.973 63 K CA -0.202 56.132 56.287 0.079 0.000 0.898 63 K CB 1.363 33.900 32.500 0.062 0.000 1.057 63 K HN 0.720 nan 8.250 nan 0.000 0.447 64 G N 1.376 110.233 108.800 0.094 0.000 2.198 64 G HA2 -0.259 3.701 3.960 -0.000 0.000 0.260 64 G HA3 -0.259 3.701 3.960 -0.000 0.000 0.260 64 G C -0.360 174.616 174.900 0.127 0.000 1.025 64 G CA 0.158 45.318 45.100 0.101 0.000 0.769 64 G HN 0.396 nan 8.290 nan 0.000 0.507 65 L N 0.478 121.788 121.223 0.145 0.000 2.431 65 L HA 0.628 4.968 4.340 -0.000 0.000 0.266 65 L C 0.831 177.814 176.870 0.188 0.000 0.978 65 L CA -0.501 54.449 54.840 0.183 0.000 0.822 65 L CB 2.201 44.366 42.059 0.177 0.000 1.310 65 L HN 0.344 nan 8.230 nan 0.000 0.409 66 S N 1.581 117.422 115.700 0.235 0.000 2.655 66 S HA 0.388 4.858 4.470 -0.000 0.000 0.265 66 S C -0.231 174.455 174.600 0.144 0.000 1.240 66 S CA -0.703 57.636 58.200 0.232 0.000 0.986 66 S CB 1.454 64.878 63.200 0.373 0.000 0.985 66 S HN 0.604 nan 8.310 nan 0.000 0.562 67 K N 0.250 120.719 120.400 0.116 0.000 2.180 67 K HA 0.206 4.526 4.320 -0.000 0.000 0.251 67 K C -0.274 176.341 176.600 0.025 0.000 1.014 67 K CA -0.399 55.928 56.287 0.067 0.000 0.913 67 K CB 0.206 32.741 32.500 0.059 0.000 1.008 67 K HN 0.695 nan 8.250 nan 0.000 0.490 68 S N 1.832 117.529 115.700 -0.006 0.000 2.573 68 S HA -0.042 4.428 4.470 -0.000 0.000 0.297 68 S C 0.201 174.755 174.600 -0.076 0.000 1.280 68 S CA -0.178 57.988 58.200 -0.056 0.000 1.061 68 S CB -0.025 63.143 63.200 -0.054 0.000 0.812 68 S HN 0.385 nan 8.310 nan 0.000 0.500 69 L N 2.439 123.577 121.223 -0.143 0.000 2.371 69 L HA 0.424 4.764 4.340 -0.000 0.000 0.272 69 L C 0.832 177.627 176.870 -0.125 0.000 1.124 69 L CA -0.618 54.121 54.840 -0.169 0.000 0.816 69 L CB 0.566 42.419 42.059 -0.343 0.000 1.129 69 L HN 0.798 nan 8.230 nan 0.000 0.448 70 A N 2.486 125.252 122.820 -0.089 0.000 2.425 70 A HA 0.545 4.865 4.320 -0.000 0.000 0.242 70 A C 0.457 177.992 177.584 -0.081 0.000 1.077 70 A CA 0.547 52.544 52.037 -0.068 0.000 0.781 70 A CB 0.749 19.723 19.000 -0.043 0.000 1.020 70 A HN 0.944 nan 8.150 nan 0.000 0.494 71 A N 0.830 123.608 122.820 -0.070 0.000 2.284 71 A HA 0.388 4.708 4.320 -0.000 0.000 0.219 71 A C 0.921 178.470 177.584 -0.059 0.000 2.353 71 A CA 0.399 52.396 52.037 -0.067 0.000 1.164 71 A CB -0.170 18.794 19.000 -0.061 0.000 1.293 71 A HN 0.726 nan 8.150 nan 0.000 0.586 72 E N 1.044 121.215 120.200 -0.049 0.000 2.423 72 E HA 0.151 4.501 4.350 -0.000 0.000 0.198 72 E C -0.647 175.926 176.600 -0.045 0.000 1.038 72 E CA -0.407 55.968 56.400 -0.041 0.000 1.011 72 E CB 0.316 30.003 29.700 -0.020 0.000 1.118 72 E HN 0.217 nan 8.360 nan 0.000 0.451 73 K N 1.704 122.063 120.400 -0.068 0.000 2.600 73 K HA -0.111 4.209 4.320 -0.000 0.000 0.280 73 K C 0.373 176.930 176.600 -0.071 0.000 0.971 73 K CA 0.606 56.848 56.287 -0.076 0.000 1.053 73 K CB 0.366 32.802 32.500 -0.107 0.000 0.856 73 K HN 0.096 nan 8.250 nan 0.000 0.495 74 Q N 2.413 122.199 119.800 -0.023 0.000 2.261 74 Q HA 0.066 4.406 4.340 -0.000 0.000 0.252 74 Q C 0.381 176.415 176.000 0.056 0.000 0.915 74 Q CA 0.203 56.045 55.803 0.064 0.000 0.915 74 Q CB 0.483 29.259 28.738 0.064 0.000 1.204 74 Q HN 0.425 nan 8.270 nan 0.000 0.421 75 F N 1.354 121.257 119.950 -0.078 0.000 2.048 75 F HA -0.367 4.160 4.527 -0.000 0.000 0.296 75 F C 2.077 177.791 175.800 -0.143 0.000 1.109 75 F CA 2.474 60.407 58.000 -0.112 0.000 1.214 75 F CB -1.234 37.703 39.000 -0.105 0.000 0.963 75 F HN 0.694 nan 8.300 nan 0.000 0.491 76 T N -2.705 111.917 114.554 0.113 0.000 2.759 76 T HA -0.192 4.158 4.350 -0.000 0.000 0.269 76 T C 0.909 175.584 174.700 -0.040 0.000 1.042 76 T CA 1.479 63.578 62.100 -0.002 0.000 1.140 76 T CB -0.249 68.617 68.868 -0.004 0.000 0.864 76 T HN 0.048 nan 8.240 nan 0.000 0.455 77 D N 1.591 121.973 120.400 -0.031 0.000 2.634 77 D HA 0.258 4.898 4.640 -0.000 0.000 0.318 77 D C -1.429 174.822 176.300 -0.082 0.000 1.226 77 D CA -0.509 53.458 54.000 -0.056 0.000 0.899 77 D CB 0.063 40.841 40.800 -0.037 0.000 1.025 77 D HN 0.105 nan 8.370 nan 0.000 0.501 78 D N 0.399 120.722 120.400 -0.128 0.000 2.464 78 D HA 0.201 4.841 4.640 -0.000 0.000 0.243 78 D C -1.256 174.926 176.300 -0.198 0.000 1.104 78 D CA -0.422 53.477 54.000 -0.169 0.000 0.883 78 D CB 0.613 41.270 40.800 -0.237 0.000 1.050 78 D HN -0.059 nan 8.370 nan 0.000 0.524 79 S N 5.218 120.833 115.700 -0.143 0.000 2.653 79 S HA 0.523 4.993 4.470 -0.000 0.000 0.272 79 S C -2.702 171.850 174.600 -0.080 0.000 1.221 79 S CA -1.134 56.984 58.200 -0.137 0.000 1.149 79 S CB 1.000 64.143 63.200 -0.096 0.000 1.029 79 S HN 0.300 nan 8.310 nan 0.000 0.481 80 P HA 0.470 nan 4.420 nan 0.000 0.279 80 P C -1.125 176.198 177.300 0.038 0.000 1.276 80 P CA -0.476 62.626 63.100 0.003 0.000 0.801 80 P CB 0.818 32.543 31.700 0.042 0.000 1.127 81 D N -0.132 120.301 120.400 0.054 0.000 2.198 81 D HA 0.112 4.752 4.640 -0.000 0.000 0.247 81 D C 1.085 177.437 176.300 0.086 0.000 1.010 81 D CA -0.441 53.595 54.000 0.060 0.000 0.880 81 D CB 2.122 42.949 40.800 0.044 0.000 1.209 81 D HN 0.367 nan 8.370 nan 0.000 0.451 82 K N 1.250 121.700 120.400 0.083 0.000 2.089 82 K HA -0.248 4.072 4.320 -0.000 0.000 0.210 82 K C 1.032 177.689 176.600 0.096 0.000 1.048 82 K CA 1.706 58.047 56.287 0.089 0.000 0.926 82 K CB 0.152 32.694 32.500 0.070 0.000 0.714 82 K HN 0.155 nan 8.250 nan 0.000 0.448 83 E N 0.459 120.709 120.200 0.084 0.000 2.396 83 E HA -0.179 4.171 4.350 -0.000 0.000 0.200 83 E C 0.878 177.546 176.600 0.114 0.000 1.023 83 E CA 1.321 57.775 56.400 0.090 0.000 0.857 83 E CB -0.015 29.727 29.700 0.071 0.000 0.775 83 E HN 0.670 nan 8.360 nan 0.000 0.525 84 Q N -0.234 119.639 119.800 0.123 0.000 2.172 84 Q HA 0.271 4.611 4.340 -0.000 0.000 0.217 84 Q C -0.221 175.918 176.000 0.233 0.000 0.832 84 Q CA -0.062 55.837 55.803 0.159 0.000 1.010 84 Q CB 0.504 29.302 28.738 0.099 0.000 1.133 84 Q HN 0.109 nan 8.270 nan 0.000 0.489 85 L N 2.485 123.823 121.223 0.192 0.000 2.366 85 L HA 0.519 4.859 4.340 -0.000 0.000 0.266 85 L C -2.561 174.385 176.870 0.126 0.000 1.010 85 L CA -2.078 52.865 54.840 0.171 0.000 0.879 85 L CB 1.315 43.458 42.059 0.139 0.000 1.228 85 L HN -0.108 nan 8.230 nan 0.000 0.439 86 P HA 0.107 nan 4.420 nan 0.000 0.268 86 P C -0.757 176.554 177.300 0.019 0.000 1.204 86 P CA -0.143 62.962 63.100 0.009 0.000 0.768 86 P CB 0.737 32.327 31.700 -0.183 0.000 0.842 87 C N 2.617 121.958 119.300 0.068 0.000 2.667 87 C HA 0.426 4.886 4.460 -0.000 0.000 0.323 87 C C -0.243 174.838 174.990 0.153 0.000 1.214 87 C CA -0.593 58.518 59.018 0.155 0.000 1.721 87 C CB 0.465 28.326 27.740 0.202 0.000 2.275 87 C HN 0.492 nan 8.230 nan 0.000 0.491 88 Y N 1.250 121.622 120.300 0.120 0.000 2.511 88 Y HA 0.209 4.759 4.550 -0.000 0.000 0.332 88 Y C 1.065 177.038 175.900 0.122 0.000 1.177 88 Y CA 0.838 59.014 58.100 0.126 0.000 1.422 88 Y CB 0.408 38.898 38.460 0.049 0.000 1.271 88 Y HN 0.605 nan 8.280 nan 0.000 0.550 89 S N 2.794 118.657 115.700 0.271 0.000 2.442 89 S HA 0.589 5.059 4.470 -0.000 0.000 0.297 89 S C -0.543 174.173 174.600 0.193 0.000 1.131 89 S CA -0.733 57.587 58.200 0.200 0.000 1.092 89 S CB 1.455 64.764 63.200 0.182 0.000 0.998 89 S HN 0.461 nan 8.310 nan 0.000 0.478 90 V N 1.664 121.653 119.914 0.124 0.000 3.155 90 V HA 1.028 5.148 4.120 -0.000 0.000 0.313 90 V C -0.951 175.156 176.094 0.023 0.000 1.162 90 V CA -0.472 61.876 62.300 0.081 0.000 1.048 90 V CB 2.121 33.975 31.823 0.052 0.000 1.092 90 V HN 1.112 nan 8.190 nan 0.000 0.447 91 A N 2.778 125.589 122.820 -0.016 0.000 2.590 91 A HA 0.783 5.103 4.320 -0.000 0.000 0.294 91 A C -1.280 176.217 177.584 -0.145 0.000 1.046 91 A CA -0.590 51.396 52.037 -0.085 0.000 0.684 91 A CB 1.460 20.377 19.000 -0.139 0.000 1.279 91 A HN 0.898 nan 8.150 nan 0.000 0.415 92 R N 1.564 121.938 120.500 -0.211 0.000 2.561 92 R HA 0.726 5.066 4.340 -0.000 0.000 0.297 92 R C -1.797 174.301 176.300 -0.336 0.000 0.969 92 R CA -0.626 55.244 56.100 -0.384 0.000 0.879 92 R CB 1.041 31.020 30.300 -0.535 0.000 1.178 92 R HN 0.660 nan 8.270 nan 0.000 0.445 93 I N 6.140 126.491 120.570 -0.365 0.000 2.312 93 I HA 0.324 4.494 4.170 -0.000 0.000 0.290 93 I C -2.154 173.787 176.117 -0.293 0.000 1.008 93 I CA -2.554 58.571 61.300 -0.292 0.000 1.226 93 I CB 2.068 39.903 38.000 -0.275 0.000 1.371 93 I HN 0.398 nan 8.210 nan 0.000 0.468 94 P HA 0.289 nan 4.420 nan 0.000 0.282 94 P C -0.938 176.259 177.300 -0.172 0.000 1.262 94 P CA -0.010 62.985 63.100 -0.176 0.000 0.773 94 P CB 0.596 32.218 31.700 -0.131 0.000 0.879 95 L N 5.462 126.600 121.223 -0.142 0.000 2.333 95 L HA 0.571 4.911 4.340 -0.000 0.000 0.269 95 L C -2.289 174.638 176.870 0.096 0.000 1.010 95 L CA -2.898 51.840 54.840 -0.170 0.000 0.818 95 L CB 1.624 43.383 42.059 -0.499 0.000 1.306 95 L HN 0.101 nan 8.230 nan 0.000 0.430 96 P HA 0.001 nan 4.420 nan 0.000 0.267 96 P C -0.650 176.855 177.300 0.342 0.000 1.205 96 P CA -0.183 63.081 63.100 0.274 0.000 0.765 96 P CB 0.285 32.170 31.700 0.307 0.000 0.828 97 N N 3.461 122.259 118.700 0.164 0.000 2.454 97 N HA 0.005 4.745 4.740 -0.000 0.000 0.260 97 N C 0.816 176.343 175.510 0.028 0.000 1.218 97 N CA 0.367 53.475 53.050 0.096 0.000 0.904 97 N CB 0.451 38.964 38.487 0.044 0.000 1.065 97 N HN 0.307 nan 8.380 nan 0.000 0.462 98 I N 2.119 122.639 120.570 -0.083 0.000 2.400 98 I HA -0.162 4.008 4.170 -0.000 0.000 0.248 98 I C 0.102 176.149 176.117 -0.117 0.000 1.109 98 I CA 0.427 61.615 61.300 -0.187 0.000 1.425 98 I CB -0.156 37.562 38.000 -0.470 0.000 1.094 98 I HN 0.572 nan 8.210 nan 0.000 0.425 99 N N 1.293 119.942 118.700 -0.085 0.000 2.434 99 N HA 0.145 4.885 4.740 -0.000 0.000 0.272 99 N C 0.165 175.659 175.510 -0.027 0.000 1.040 99 N CA -0.453 52.565 53.050 -0.055 0.000 0.956 99 N CB 1.174 39.634 38.487 -0.044 0.000 1.108 99 N HN 0.057 nan 8.380 nan 0.000 0.481 100 E N 1.141 121.328 120.200 -0.022 0.000 2.086 100 E HA -0.061 4.289 4.350 -0.000 0.000 0.223 100 E C -0.493 176.104 176.600 -0.005 0.000 0.881 100 E CA 0.764 57.158 56.400 -0.010 0.000 1.137 100 E CB -0.149 29.546 29.700 -0.010 0.000 0.985 100 E HN 0.618 nan 8.360 nan 0.000 0.559 101 D N 0.959 121.356 120.400 -0.004 0.000 2.393 101 D HA 0.115 4.755 4.640 -0.000 0.000 0.232 101 D C -0.168 176.132 176.300 0.001 0.000 1.192 101 D CA 0.046 54.047 54.000 0.001 0.000 0.882 101 D CB 0.187 40.988 40.800 0.002 0.000 1.038 101 D HN 0.092 nan 8.370 nan 0.000 0.499 102 L N 0.832 122.059 121.223 0.006 0.000 2.862 102 L HA 0.248 4.588 4.340 -0.000 0.000 0.240 102 L C 1.403 178.281 176.870 0.014 0.000 1.283 102 L CA -0.358 54.487 54.840 0.008 0.000 1.117 102 L CB -0.530 41.539 42.059 0.018 0.000 1.444 102 L HN 0.055 nan 8.230 nan 0.000 0.456 103 T N -1.621 112.940 114.554 0.010 0.000 2.822 103 T HA -0.114 4.236 4.350 -0.000 0.000 0.270 103 T C 0.766 175.472 174.700 0.011 0.000 1.064 103 T CA 0.956 63.063 62.100 0.012 0.000 1.131 103 T CB -0.274 68.599 68.868 0.008 0.000 0.858 103 T HN 0.563 nan 8.240 nan 0.000 0.483 104 C N 0.366 119.671 119.300 0.007 0.000 2.446 104 C HA 0.631 5.091 4.460 -0.000 0.000 0.329 104 C C 1.893 176.883 174.990 0.001 0.000 1.166 104 C CA -0.773 58.248 59.018 0.005 0.000 1.341 104 C CB 0.657 28.398 27.740 0.003 0.000 1.970 104 C HN 0.708 nan 8.230 nan 0.000 0.452 105 G N 4.878 113.679 108.800 0.002 0.000 3.517 105 G HA2 -0.355 3.605 3.960 -0.000 0.000 0.372 105 G HA3 -0.355 3.605 3.960 -0.000 0.000 0.372 105 G C 0.218 175.112 174.900 -0.009 0.000 1.874 105 G CA 1.319 46.417 45.100 -0.003 0.000 2.017 105 G HN 0.874 nan 8.290 nan 0.000 0.877 106 N N 2.086 120.778 118.700 -0.013 0.000 2.508 106 N HA 0.483 5.223 4.740 -0.000 0.000 0.253 106 N C 0.569 176.065 175.510 -0.023 0.000 1.145 106 N CA 0.147 53.185 53.050 -0.019 0.000 0.973 106 N CB 0.460 38.936 38.487 -0.019 0.000 1.305 106 N HN 0.800 nan 8.380 nan 0.000 0.506 107 I N -1.306 119.250 120.570 -0.024 0.000 3.514 107 I HA 0.528 4.698 4.170 -0.000 0.000 0.300 107 I C -0.796 175.292 176.117 -0.049 0.000 1.194 107 I CA -1.008 60.274 61.300 -0.030 0.000 0.968 107 I CB 1.015 39.008 38.000 -0.011 0.000 1.418 107 I HN 0.108 nan 8.210 nan 0.000 0.614 108 L N 2.392 123.570 121.223 -0.075 0.000 2.362 108 L HA 0.559 4.899 4.340 -0.000 0.000 0.275 108 L C -0.482 176.303 176.870 -0.142 0.000 0.998 108 L CA -0.526 54.242 54.840 -0.120 0.000 0.820 108 L CB 1.807 43.754 42.059 -0.186 0.000 1.270 108 L HN 0.647 nan 8.230 nan 0.000 0.415 109 M N 0.685 120.220 119.600 -0.108 0.000 2.724 109 M HA 0.400 4.880 4.480 -0.000 0.000 0.310 109 M C -1.301 174.966 176.300 -0.054 0.000 1.217 109 M CA -0.510 54.759 55.300 -0.052 0.000 0.894 109 M CB 2.460 35.089 32.600 0.049 0.000 1.719 109 M HN 0.418 nan 8.290 nan 0.000 0.479 110 W N 1.205 122.531 121.300 0.042 0.000 2.316 110 W HA 0.323 4.983 4.660 -0.000 0.000 0.311 110 W C 0.200 176.745 176.519 0.043 0.000 1.217 110 W CA -0.047 57.323 57.345 0.041 0.000 1.199 110 W CB 0.573 30.053 29.460 0.035 0.000 1.202 110 W HN 0.502 nan 8.180 nan 0.000 0.528 111 E N 2.519 122.906 120.200 0.312 0.000 2.158 111 E HA 0.574 4.924 4.350 -0.000 0.000 0.271 111 E C -0.826 175.876 176.600 0.170 0.000 0.911 111 E CA -0.779 55.735 56.400 0.190 0.000 0.767 111 E CB 1.117 30.892 29.700 0.124 0.000 1.120 111 E HN 0.490 nan 8.360 nan 0.000 0.405 112 A N 4.078 126.978 122.820 0.133 0.000 2.354 112 A HA 0.309 4.629 4.320 -0.000 0.000 0.281 112 A C 0.438 178.079 177.584 0.095 0.000 1.174 112 A CA -0.447 51.655 52.037 0.108 0.000 0.828 112 A CB 0.917 19.980 19.000 0.105 0.000 1.099 112 A HN 0.568 nan 8.150 nan 0.000 0.516 113 V N 2.104 122.065 119.914 0.079 0.000 2.908 113 V HA 0.150 4.270 4.120 -0.000 0.000 0.240 113 V C 1.105 177.234 176.094 0.057 0.000 1.117 113 V CA 1.592 63.925 62.300 0.055 0.000 1.133 113 V CB 0.176 32.011 31.823 0.020 0.000 0.857 113 V HN 0.818 nan 8.190 nan 0.000 0.478 114 T N -0.448 114.142 114.554 0.059 0.000 2.883 114 T HA 0.685 5.035 4.350 -0.000 0.000 0.301 114 T C -1.811 172.940 174.700 0.085 0.000 1.158 114 T CA -0.207 61.929 62.100 0.060 0.000 1.007 114 T CB 2.444 71.325 68.868 0.021 0.000 1.186 114 T HN 0.026 nan 8.240 nan 0.000 0.499 115 V N 2.381 122.345 119.914 0.084 0.000 2.969 115 V HA 0.683 4.803 4.120 -0.000 0.000 0.304 115 V C -1.872 174.238 176.094 0.027 0.000 1.192 115 V CA -0.674 61.683 62.300 0.095 0.000 0.962 115 V CB 2.088 34.014 31.823 0.172 0.000 1.045 115 V HN 0.804 nan 8.190 nan 0.000 0.428 116 K N 3.023 123.440 120.400 0.030 0.000 2.259 116 K HA 0.788 5.108 4.320 -0.000 0.000 0.252 116 K C -0.954 175.595 176.600 -0.086 0.000 0.936 116 K CA -0.545 55.715 56.287 -0.045 0.000 0.810 116 K CB 2.142 34.635 32.500 -0.012 0.000 1.143 116 K HN 0.845 nan 8.250 nan 0.000 0.427 117 T N 0.652 115.036 114.554 -0.284 0.000 2.843 117 T HA 0.417 4.767 4.350 -0.000 0.000 0.302 117 T C -1.926 172.512 174.700 -0.436 0.000 1.232 117 T CA -0.553 61.275 62.100 -0.452 0.000 1.009 117 T CB 1.794 70.036 68.868 -1.043 0.000 1.254 117 T HN 0.749 nan 8.240 nan 0.000 0.504 118 E N 1.069 121.020 120.200 -0.415 0.000 2.409 118 E HA 0.493 4.843 4.350 -0.000 0.000 0.280 118 E C -1.833 174.615 176.600 -0.253 0.000 1.079 118 E CA -0.754 55.449 56.400 -0.329 0.000 0.840 118 E CB 1.759 31.243 29.700 -0.359 0.000 1.309 118 E HN 0.488 nan 8.360 nan 0.000 0.447 119 V N 3.157 122.946 119.914 -0.209 0.000 2.385 119 V HA 0.279 4.399 4.120 -0.000 0.000 0.269 119 V C 0.053 176.077 176.094 -0.115 0.000 1.043 119 V CA -0.444 61.766 62.300 -0.151 0.000 0.906 119 V CB 0.607 32.330 31.823 -0.166 0.000 0.995 119 V HN 0.446 nan 8.190 nan 0.000 0.467 120 I N 4.692 125.217 120.570 -0.075 0.000 2.517 120 I HA 0.469 4.639 4.170 -0.000 0.000 0.285 120 I C 1.203 177.278 176.117 -0.070 0.000 1.106 120 I CA 1.119 62.375 61.300 -0.073 0.000 1.402 120 I CB 0.431 38.389 38.000 -0.070 0.000 1.399 120 I HN 0.898 nan 8.210 nan 0.000 0.535 121 G N 3.845 112.599 108.800 -0.076 0.000 2.203 121 G HA2 -0.188 3.772 3.960 -0.000 0.000 0.231 121 G HA3 -0.188 3.772 3.960 -0.000 0.000 0.231 121 G C 0.711 175.572 174.900 -0.066 0.000 1.058 121 G CA 0.191 45.251 45.100 -0.066 0.000 0.781 121 G HN 0.867 nan 8.290 nan 0.000 0.496 122 V N -1.043 118.825 119.914 -0.077 0.000 2.407 122 V HA -0.136 3.984 4.120 -0.000 0.000 0.248 122 V C 2.842 178.895 176.094 -0.068 0.000 1.055 122 V CA 3.350 65.603 62.300 -0.079 0.000 1.049 122 V CB -1.125 30.637 31.823 -0.102 0.000 0.662 122 V HN 1.171 nan 8.190 nan 0.000 0.455 123 T N -0.640 113.875 114.554 -0.065 0.000 2.803 123 T HA -0.129 4.221 4.350 -0.000 0.000 0.269 123 T C 2.078 176.745 174.700 -0.055 0.000 1.052 123 T CA 1.717 63.784 62.100 -0.055 0.000 1.136 123 T CB -1.088 67.751 68.868 -0.048 0.000 0.864 123 T HN 1.075 nan 8.240 nan 0.000 0.467 124 A N 1.705 124.490 122.820 -0.059 0.000 2.104 124 A HA -0.041 4.279 4.320 -0.000 0.000 0.223 124 A C 2.140 179.671 177.584 -0.090 0.000 1.164 124 A CA 1.631 53.628 52.037 -0.067 0.000 0.659 124 A CB -1.041 17.920 19.000 -0.065 0.000 0.808 124 A HN 0.646 nan 8.150 nan 0.000 0.465 125 M N -0.502 119.049 119.600 -0.083 0.000 2.608 125 M HA 0.221 4.701 4.480 -0.000 0.000 0.224 125 M C 0.420 176.666 176.300 -0.089 0.000 1.204 125 M CA 0.298 55.540 55.300 -0.097 0.000 0.984 125 M CB 0.010 32.569 32.600 -0.069 0.000 1.691 125 M HN 0.276 nan 8.290 nan 0.000 0.469 126 L N -0.815 120.361 121.223 -0.079 0.000 2.667 126 L HA 0.159 4.499 4.340 -0.000 0.000 0.232 126 L C 0.538 177.367 176.870 -0.068 0.000 1.138 126 L CA -0.027 54.781 54.840 -0.054 0.000 0.921 126 L CB -0.359 41.685 42.059 -0.026 0.000 1.180 126 L HN 0.316 nan 8.230 nan 0.000 0.487 127 N N 1.050 119.649 118.700 -0.169 0.000 2.807 127 N HA 0.139 4.879 4.740 -0.000 0.000 0.259 127 N C 0.650 175.919 175.510 -0.403 0.000 1.149 127 N CA -0.185 52.619 53.050 -0.410 0.000 1.042 127 N CB 0.350 38.536 38.487 -0.502 0.000 1.367 127 N HN 0.285 nan 8.380 nan 0.000 0.516 128 L N 3.039 124.152 121.223 -0.183 0.000 2.645 128 L HA 0.064 4.404 4.340 -0.000 0.000 0.234 128 L C 1.023 177.876 176.870 -0.030 0.000 1.165 128 L CA 0.023 54.813 54.840 -0.083 0.000 0.944 128 L CB -0.555 41.502 42.059 -0.004 0.000 1.149 128 L HN 0.693 nan 8.230 nan 0.000 0.446 129 H N -2.871 116.194 119.070 -0.008 0.000 2.662 129 H HA 0.285 4.841 4.556 -0.000 0.000 0.268 129 H C 0.823 176.158 175.328 0.012 0.000 1.152 129 H CA 0.227 56.275 56.048 0.001 0.000 1.072 129 H CB 0.264 30.020 29.762 -0.008 0.000 1.660 129 H HN 0.246 nan 8.280 nan 0.000 0.584 130 S N 0.325 115.948 115.700 -0.128 0.000 3.997 130 S HA 0.277 4.747 4.470 -0.000 0.000 0.204 130 S C 2.056 176.713 174.600 0.095 0.000 1.001 130 S CA 0.123 58.325 58.200 0.004 0.000 1.662 130 S CB -0.525 62.634 63.200 -0.068 0.000 0.765 130 S HN 0.237 nan 8.310 nan 0.000 0.681 131 G N 1.720 110.628 108.800 0.180 0.000 2.564 131 G HA2 0.053 4.013 3.960 -0.000 0.000 0.217 131 G HA3 0.053 4.013 3.960 -0.000 0.000 0.217 131 G C 0.546 175.599 174.900 0.256 0.000 1.120 131 G CA 0.984 46.237 45.100 0.255 0.000 0.752 131 G HN 0.856 nan 8.290 nan 0.000 0.558 132 T N -0.095 114.644 114.554 0.308 0.000 2.704 132 T HA -0.017 4.333 4.350 -0.000 0.000 0.251 132 T C 0.315 175.075 174.700 0.101 0.000 1.019 132 T CA 0.531 62.775 62.100 0.241 0.000 1.146 132 T CB 0.584 69.519 68.868 0.112 0.000 1.043 132 T HN 0.596 nan 8.240 nan 0.000 0.466 133 Q N 1.252 121.089 119.800 0.062 0.000 2.199 133 Q HA 0.350 4.690 4.340 -0.000 0.000 0.232 133 Q C -0.053 175.952 176.000 0.008 0.000 0.969 133 Q CA -1.017 54.787 55.803 0.001 0.000 0.925 133 Q CB 0.847 29.566 28.738 -0.032 0.000 1.198 133 Q HN 0.616 nan 8.270 nan 0.000 0.494 134 K N 0.600 120.994 120.400 -0.010 0.000 2.298 134 K HA 0.109 4.429 4.320 -0.000 0.000 0.280 134 K C 0.316 176.890 176.600 -0.044 0.000 1.032 134 K CA 0.074 56.341 56.287 -0.034 0.000 0.958 134 K CB 0.884 33.364 32.500 -0.033 0.000 0.978 134 K HN 0.732 nan 8.250 nan 0.000 0.472 135 T N 3.547 118.034 114.554 -0.111 0.000 2.821 135 T HA -0.080 4.270 4.350 -0.000 0.000 0.267 135 T C -0.084 174.597 174.700 -0.031 0.000 1.046 135 T CA 1.045 63.088 62.100 -0.095 0.000 1.139 135 T CB -0.345 68.409 68.868 -0.190 0.000 0.871 135 T HN 0.826 nan 8.240 nan 0.000 0.454 136 H N -2.510 116.567 119.070 0.013 0.000 2.893 136 H HA 0.110 4.666 4.556 -0.000 0.000 0.251 136 H C -0.094 175.239 175.328 0.009 0.000 1.388 136 H CA -0.409 55.644 56.048 0.009 0.000 1.321 136 H CB 0.211 29.978 29.762 0.008 0.000 1.828 136 H HN -0.212 nan 8.280 nan 0.000 0.455 137 E N 1.022 121.339 120.200 0.194 0.000 3.044 137 E HA -0.337 4.013 4.350 -0.000 0.000 0.196 137 E C 0.338 176.969 176.600 0.053 0.000 0.925 137 E CA 3.072 59.549 56.400 0.129 0.000 1.720 137 E CB -0.957 28.846 29.700 0.171 0.000 1.674 137 E HN 0.828 nan 8.360 nan 0.000 0.402 138 N N -0.796 117.933 118.700 0.049 0.000 2.232 138 N HA 0.337 5.077 4.740 -0.000 0.000 0.240 138 N C 0.276 175.741 175.510 -0.074 0.000 1.307 138 N CA 0.495 53.541 53.050 -0.006 0.000 0.859 138 N CB 1.045 39.550 38.487 0.029 0.000 1.260 138 N HN 0.249 nan 8.380 nan 0.000 0.501 139 G N 0.088 108.724 108.800 -0.273 0.000 2.651 139 G HA2 0.553 4.513 3.960 -0.000 0.000 0.260 139 G HA3 0.553 4.513 3.960 -0.000 0.000 0.260 139 G C 0.411 175.165 174.900 -0.244 0.000 1.216 139 G CA -0.123 44.720 45.100 -0.428 0.000 0.913 139 G HN 0.290 nan 8.290 nan 0.000 0.535 140 A N -0.789 121.933 122.820 -0.164 0.000 2.256 140 A HA 0.670 4.990 4.320 -0.000 0.000 0.276 140 A C 1.118 178.657 177.584 -0.075 0.000 1.259 140 A CA 0.399 52.392 52.037 -0.073 0.000 0.813 140 A CB -0.452 18.531 19.000 -0.028 0.000 1.200 140 A HN 1.410 nan 8.150 nan 0.000 0.506 141 G N -1.193 107.594 108.800 -0.020 0.000 2.537 141 G HA2 0.458 4.418 3.960 -0.000 0.000 0.273 141 G HA3 0.458 4.418 3.960 -0.000 0.000 0.273 141 G C -0.157 174.748 174.900 0.008 0.000 1.189 141 G CA -0.555 44.544 45.100 -0.001 0.000 0.881 141 G HN 0.761 nan 8.290 nan 0.000 0.535 142 K N 1.917 122.338 120.400 0.035 0.000 2.316 142 K HA 0.225 4.545 4.320 -0.000 0.000 0.289 142 K C -1.816 174.829 176.600 0.075 0.000 1.070 142 K CA -1.394 54.923 56.287 0.049 0.000 0.928 142 K CB 0.712 33.242 32.500 0.051 0.000 1.039 142 K HN 0.240 nan 8.250 nan 0.000 0.480 143 P HA -0.045 nan 4.420 nan 0.000 0.271 143 P C -0.021 177.318 177.300 0.065 0.000 1.233 143 P CA -0.005 63.114 63.100 0.033 0.000 0.789 143 P CB 0.647 32.358 31.700 0.018 0.000 0.951 144 I N 1.488 122.086 120.570 0.047 0.000 2.648 144 I HA 0.010 4.180 4.170 -0.000 0.000 0.284 144 I C 1.190 177.355 176.117 0.080 0.000 1.153 144 I CA 0.788 62.141 61.300 0.088 0.000 1.426 144 I CB 0.043 38.076 38.000 0.055 0.000 1.381 144 I HN 0.501 nan 8.210 nan 0.000 0.571 145 Q N 4.912 124.771 119.800 0.098 0.000 2.832 145 Q HA 0.686 5.026 4.340 -0.000 0.000 0.322 145 Q C -0.400 175.657 176.000 0.095 0.000 0.842 145 Q CA -0.746 55.107 55.803 0.083 0.000 0.780 145 Q CB 1.976 30.749 28.738 0.059 0.000 1.411 145 Q HN 0.808 nan 8.270 nan 0.000 0.490 146 G N 0.321 109.168 108.800 0.079 0.000 2.685 146 G HA2 -0.149 3.811 3.960 -0.000 0.000 0.387 146 G HA3 -0.149 3.811 3.960 -0.000 0.000 0.387 146 G C -0.629 174.333 174.900 0.102 0.000 1.324 146 G CA -0.422 44.729 45.100 0.084 0.000 0.878 146 G HN 0.840 nan 8.290 nan 0.000 0.527 147 S N 0.996 116.762 115.700 0.111 0.000 2.952 147 S HA 0.272 4.741 4.470 -0.000 0.000 0.351 147 S C 0.630 175.269 174.600 0.065 0.000 1.211 147 S CA 1.395 59.628 58.200 0.055 0.000 1.002 147 S CB -0.323 63.011 63.200 0.224 0.000 0.702 147 S HN 1.665 nan 8.310 nan 0.000 0.495 148 N N 1.150 119.770 118.700 -0.133 0.000 2.591 148 N HA 0.675 5.415 4.740 -0.000 0.000 0.263 148 N C -1.552 173.879 175.510 -0.132 0.000 1.308 148 N CA -0.986 51.987 53.050 -0.128 0.000 0.837 148 N CB 0.820 39.263 38.487 -0.073 0.000 1.548 148 N HN 0.423 nan 8.380 nan 0.000 0.493 149 F N 0.527 120.199 119.950 -0.463 0.000 2.605 149 F HA 0.469 4.996 4.527 -0.000 0.000 0.320 149 F C -1.768 173.760 175.800 -0.453 0.000 1.159 149 F CA -0.316 57.503 58.000 -0.301 0.000 0.999 149 F CB 1.372 40.306 39.000 -0.109 0.000 1.258 149 F HN 0.542 nan 8.300 nan 0.000 0.464 150 H N 6.627 125.489 119.070 -0.346 0.000 2.600 150 H HA 0.609 5.165 4.556 -0.000 0.000 0.357 150 H C -1.600 173.448 175.328 -0.467 0.000 1.106 150 H CA -0.587 55.297 56.048 -0.274 0.000 1.193 150 H CB 2.395 32.107 29.762 -0.084 0.000 1.594 150 H HN 0.720 nan 8.280 nan 0.000 0.526 151 F N 4.170 123.925 119.950 -0.324 0.000 2.703 151 F HA 0.519 5.046 4.527 -0.000 0.000 0.308 151 F C -2.254 173.686 175.800 0.233 0.000 1.126 151 F CA -1.036 56.843 58.000 -0.200 0.000 0.959 151 F CB 1.515 40.179 39.000 -0.559 0.000 1.297 151 F HN 0.443 nan 8.300 nan 0.000 0.441 152 F N 2.081 121.258 119.950 -1.289 0.000 2.817 152 F HA 0.974 5.501 4.527 -0.000 0.000 0.317 152 F C -1.808 173.589 175.800 -0.670 0.000 1.168 152 F CA -0.782 56.737 58.000 -0.801 0.000 0.911 152 F CB 1.215 40.180 39.000 -0.059 0.000 1.337 152 F HN 1.072 nan 8.300 nan 0.000 0.464 153 A N 1.061 123.919 122.820 0.063 0.000 2.594 153 A HA 0.699 5.019 4.320 -0.000 0.000 0.296 153 A C -2.414 175.374 177.584 0.339 0.000 1.056 153 A CA -0.653 51.446 52.037 0.103 0.000 0.693 153 A CB 1.391 20.453 19.000 0.103 0.000 1.278 153 A HN 1.282 nan 8.150 nan 0.000 0.408 154 V N 0.751 120.857 119.914 0.320 0.000 2.656 154 V HA 0.924 5.044 4.120 -0.000 0.000 0.307 154 V C 0.503 176.696 176.094 0.165 0.000 1.051 154 V CA 0.434 62.877 62.300 0.238 0.000 0.893 154 V CB 1.933 33.941 31.823 0.308 0.000 0.999 154 V HN 1.873 nan 8.190 nan 0.000 0.426 155 G N 1.991 110.876 108.800 0.141 0.000 2.601 155 G HA2 0.508 4.468 3.960 -0.000 0.000 0.291 155 G HA3 0.508 4.468 3.960 -0.000 0.000 0.291 155 G C 0.302 175.303 174.900 0.168 0.000 1.456 155 G CA 0.086 45.256 45.100 0.117 0.000 0.804 155 G HN 0.946 nan 8.290 nan 0.000 0.499 156 G N -1.073 107.805 108.800 0.130 0.000 3.026 156 G HA2 0.467 4.427 3.960 -0.000 0.000 0.208 156 G HA3 0.467 4.427 3.960 -0.000 0.000 0.208 156 G C 0.281 175.277 174.900 0.161 0.000 1.169 156 G CA 0.477 45.688 45.100 0.185 0.000 0.788 156 G HN 0.669 nan 8.290 nan 0.000 0.533 157 E N -1.021 119.111 120.200 -0.114 0.000 2.447 157 E HA 0.285 4.635 4.350 -0.000 0.000 0.279 157 E C -3.074 172.912 176.600 -1.024 0.000 1.053 157 E CA -2.126 53.909 56.400 -0.607 0.000 0.840 157 E CB 1.196 30.722 29.700 -0.290 0.000 1.409 157 E HN -0.141 nan 8.360 nan 0.000 0.461 158 P HA 0.054 nan 4.420 nan 0.000 0.272 158 P C -0.898 176.187 177.300 -0.359 0.000 1.240 158 P CA -0.593 62.091 63.100 -0.693 0.000 0.791 158 P CB 0.405 31.815 31.700 -0.484 0.000 0.978 159 L N 2.018 123.087 121.223 -0.257 0.000 2.433 159 L HA 0.115 4.455 4.340 -0.000 0.000 0.275 159 L C 0.005 176.706 176.870 -0.282 0.000 1.128 159 L CA 0.375 55.092 54.840 -0.204 0.000 0.875 159 L CB -0.833 41.137 42.059 -0.148 0.000 1.171 159 L HN 0.302 nan 8.230 nan 0.000 0.463 160 E N 5.810 125.879 120.200 -0.219 0.000 2.259 160 E HA 0.418 4.768 4.350 -0.000 0.000 0.281 160 E C -0.751 175.702 176.600 -0.244 0.000 1.037 160 E CA -0.178 56.092 56.400 -0.217 0.000 0.854 160 E CB 0.896 30.517 29.700 -0.131 0.000 1.051 160 E HN 0.572 nan 8.360 nan 0.000 0.409 161 L N 1.844 122.890 121.223 -0.294 0.000 2.260 161 L HA 0.607 4.947 4.340 -0.000 0.000 0.265 161 L C -0.434 176.435 176.870 -0.002 0.000 1.015 161 L CA -1.271 53.423 54.840 -0.243 0.000 0.826 161 L CB 1.130 42.888 42.059 -0.502 0.000 1.373 161 L HN 0.371 nan 8.230 nan 0.000 0.450 162 Q N -0.090 119.834 119.800 0.206 0.000 2.268 162 Q HA 0.564 4.904 4.340 -0.000 0.000 0.266 162 Q C -1.021 175.210 176.000 0.385 0.000 1.006 162 Q CA -0.282 55.696 55.803 0.291 0.000 0.824 162 Q CB 2.105 30.913 28.738 0.115 0.000 1.306 162 Q HN 0.740 nan 8.270 nan 0.000 0.424 163 G N 1.493 110.451 108.800 0.263 0.000 2.420 163 G HA2 0.671 4.631 3.960 -0.000 0.000 0.284 163 G HA3 0.671 4.631 3.960 -0.000 0.000 0.284 163 G C -1.104 173.717 174.900 -0.131 0.000 1.177 163 G CA -0.356 44.534 45.100 -0.349 0.000 0.841 163 G HN 0.597 nan 8.290 nan 0.000 0.527 164 V N 1.739 121.516 119.914 -0.229 0.000 3.000 164 V HA 0.618 4.738 4.120 -0.000 0.000 0.300 164 V C -0.725 175.273 176.094 -0.161 0.000 1.251 164 V CA -0.683 61.551 62.300 -0.109 0.000 0.972 164 V CB 1.573 33.353 31.823 -0.071 0.000 1.065 164 V HN 1.042 nan 8.190 nan 0.000 0.431 165 L N 1.180 122.355 121.223 -0.080 0.000 2.765 165 L HA 1.115 5.455 4.340 -0.000 0.000 0.263 165 L C -0.401 176.477 176.870 0.013 0.000 1.068 165 L CA -1.007 53.802 54.840 -0.052 0.000 0.903 165 L CB 1.377 43.411 42.059 -0.041 0.000 1.512 165 L HN 0.858 nan 8.230 nan 0.000 0.404 166 A N 0.716 123.547 122.820 0.019 0.000 2.340 166 A HA 0.744 5.064 4.320 -0.000 0.000 0.331 166 A C -0.044 177.573 177.584 0.056 0.000 1.140 166 A CA -0.186 51.881 52.037 0.050 0.000 0.801 166 A CB 0.614 19.621 19.000 0.011 0.000 1.234 166 A HN 1.308 nan 8.150 nan 0.000 0.469 167 N N 0.138 118.926 118.700 0.148 0.000 2.525 167 N HA -0.232 4.508 4.740 -0.000 0.000 0.283 167 N C -0.045 175.487 175.510 0.036 0.000 1.259 167 N CA 1.255 54.365 53.050 0.100 0.000 0.689 167 N CB -1.384 36.974 38.487 -0.213 0.000 0.899 167 N HN 1.011 nan 8.380 nan 0.000 0.541 168 Y N 1.166 121.493 120.300 0.045 0.000 2.497 168 Y HA 0.136 4.686 4.550 -0.000 0.000 0.292 168 Y C 1.697 177.588 175.900 -0.015 0.000 1.137 168 Y CA 0.935 59.045 58.100 0.017 0.000 1.285 168 Y CB -0.359 38.125 38.460 0.039 0.000 0.991 168 Y HN 0.354 nan 8.280 nan 0.000 0.556 169 R N 0.532 120.608 120.500 -0.706 0.000 2.339 169 R HA 0.071 4.411 4.340 -0.000 0.000 0.199 169 R C 0.119 176.224 176.300 -0.325 0.000 1.018 169 R CA 0.498 56.279 56.100 -0.531 0.000 1.036 169 R CB -0.682 29.309 30.300 -0.514 0.000 0.899 169 R HN 0.141 nan 8.270 nan 0.000 0.473 170 T N 1.992 116.339 114.554 -0.346 0.000 2.834 170 T HA 0.098 4.448 4.350 -0.000 0.000 0.298 170 T C 0.054 174.379 174.700 -0.625 0.000 0.966 170 T CA -0.056 61.749 62.100 -0.492 0.000 1.141 170 T CB 0.677 69.178 68.868 -0.612 0.000 0.905 170 T HN 0.099 nan 8.240 nan 0.000 0.535 171 K N 3.197 123.307 120.400 -0.483 0.000 2.276 171 K HA 0.269 4.589 4.320 -0.000 0.000 0.285 171 K C -0.970 175.385 176.600 -0.407 0.000 1.062 171 K CA -0.462 55.619 56.287 -0.343 0.000 0.918 171 K CB 0.548 32.936 32.500 -0.185 0.000 1.055 171 K HN 0.482 nan 8.250 nan 0.000 0.477 172 Y N 2.836 123.112 120.300 -0.041 0.000 2.326 172 Y HA 0.209 4.759 4.550 -0.000 0.000 0.337 172 Y C -1.884 174.005 175.900 -0.019 0.000 1.023 172 Y CA -2.725 55.356 58.100 -0.032 0.000 1.143 172 Y CB 0.405 38.841 38.460 -0.040 0.000 1.183 172 Y HN 0.504 nan 8.280 nan 0.000 0.485 173 P HA -0.133 nan 4.420 nan 0.000 0.265 173 P C 0.388 177.737 177.300 0.081 0.000 1.167 173 P CA 0.763 63.926 63.100 0.105 0.000 0.760 173 P CB 0.789 32.556 31.700 0.112 0.000 0.783 174 A N 3.851 126.701 122.820 0.050 0.000 1.927 174 A HA -0.272 4.048 4.320 -0.000 0.000 0.220 174 A C 1.850 179.447 177.584 0.022 0.000 1.185 174 A CA 1.585 53.642 52.037 0.033 0.000 0.639 174 A CB -0.765 18.249 19.000 0.024 0.000 0.820 174 A HN 0.576 nan 8.150 nan 0.000 0.451 175 Q N -0.088 119.726 119.800 0.023 0.000 2.435 175 Q HA -0.018 4.322 4.340 -0.000 0.000 0.207 175 Q C 1.252 177.243 176.000 -0.015 0.000 0.956 175 Q CA 1.018 56.826 55.803 0.009 0.000 0.917 175 Q CB -0.656 28.093 28.738 0.019 0.000 0.997 175 Q HN 0.843 nan 8.270 nan 0.000 0.497 176 T N -2.334 112.213 114.554 -0.013 0.000 2.732 176 T HA 0.373 4.723 4.350 -0.000 0.000 0.287 176 T C 0.261 174.880 174.700 -0.135 0.000 0.993 176 T CA -0.642 61.421 62.100 -0.062 0.000 0.966 176 T CB 1.276 70.123 68.868 -0.036 0.000 1.047 176 T HN -0.140 nan 8.240 nan 0.000 0.527 177 V N 2.257 122.020 119.914 -0.252 0.000 2.409 177 V HA 0.552 4.672 4.120 -0.000 0.000 0.290 177 V C 0.362 176.412 176.094 -0.073 0.000 1.017 177 V CA -0.637 61.468 62.300 -0.325 0.000 0.841 177 V CB 1.154 32.409 31.823 -0.947 0.000 1.003 177 V HN 1.338 nan 8.190 nan 0.000 0.426 178 T N 3.245 117.802 114.554 0.005 0.000 2.926 178 T HA 0.689 5.039 4.350 -0.000 0.000 0.289 178 T C -2.940 171.746 174.700 -0.023 0.000 1.054 178 T CA -2.301 59.767 62.100 -0.053 0.000 1.015 178 T CB 2.112 70.836 68.868 -0.240 0.000 1.167 178 T HN 0.422 nan 8.240 nan 0.000 0.526 179 P HA 0.220 nan 4.420 nan 0.000 0.267 179 P C -0.768 176.360 177.300 -0.286 0.000 1.205 179 P CA -0.345 62.430 63.100 -0.542 0.000 0.765 179 P CB 0.503 31.420 31.700 -1.305 0.000 0.828 180 K N 3.012 123.384 120.400 -0.046 0.000 2.172 180 K HA 0.188 4.508 4.320 -0.000 0.000 0.276 180 K C 0.562 177.271 176.600 0.182 0.000 1.013 180 K CA -0.429 55.902 56.287 0.073 0.000 0.913 180 K CB 0.295 32.855 32.500 0.101 0.000 1.055 180 K HN 0.547 nan 8.250 nan 0.000 0.461 181 N N 0.115 118.901 118.700 0.143 0.000 2.815 181 N HA -0.195 4.545 4.740 -0.000 0.000 0.248 181 N C -0.599 175.045 175.510 0.224 0.000 1.110 181 N CA 0.298 53.443 53.050 0.159 0.000 0.699 181 N CB -0.724 37.842 38.487 0.132 0.000 1.040 181 N HN 0.707 nan 8.380 nan 0.000 0.555 182 A N 0.918 123.870 122.820 0.220 0.000 2.565 182 A HA 0.333 4.653 4.320 -0.000 0.000 0.237 182 A C 1.053 178.784 177.584 0.244 0.000 1.053 182 A CA 1.302 53.510 52.037 0.284 0.000 0.755 182 A CB 0.275 19.427 19.000 0.253 0.000 0.980 182 A HN 0.451 nan 8.150 nan 0.000 0.506 183 T N -1.541 113.028 114.554 0.025 0.000 2.773 183 T HA 0.456 4.806 4.350 -0.000 0.000 0.278 183 T C 0.863 174.990 174.700 -0.954 0.000 1.011 183 T CA 0.071 61.994 62.100 -0.296 0.000 1.014 183 T CB 0.538 69.297 68.868 -0.181 0.000 1.293 183 T HN 0.609 nan 8.240 nan 0.000 0.554 184 V N 0.984 120.291 119.914 -1.010 0.000 2.626 184 V HA -0.038 4.082 4.120 -0.000 0.000 0.252 184 V C 2.250 178.094 176.094 -0.416 0.000 1.067 184 V CA 1.691 63.421 62.300 -0.950 0.000 1.081 184 V CB -0.924 30.626 31.823 -0.456 0.000 0.686 184 V HN 0.807 nan 8.190 nan 0.000 0.468 185 D N 0.530 120.755 120.400 -0.292 0.000 2.263 185 D HA -0.097 4.543 4.640 -0.000 0.000 0.208 185 D C 2.327 178.556 176.300 -0.119 0.000 0.971 185 D CA 1.313 55.212 54.000 -0.167 0.000 0.867 185 D CB -0.075 40.635 40.800 -0.150 0.000 0.929 185 D HN 0.415 nan 8.370 nan 0.000 0.492 186 S N 0.481 116.118 115.700 -0.106 0.000 2.474 186 S HA -0.110 4.360 4.470 -0.000 0.000 0.235 186 S C 1.677 176.300 174.600 0.038 0.000 0.997 186 S CA 0.516 58.749 58.200 0.054 0.000 0.949 186 S CB -0.041 63.291 63.200 0.220 0.000 0.766 186 S HN 0.405 nan 8.310 nan 0.000 0.517 187 Q N 0.591 120.393 119.800 0.002 0.000 2.472 187 Q HA -0.005 4.335 4.340 -0.000 0.000 0.208 187 Q C 1.156 177.161 176.000 0.007 0.000 0.958 187 Q CA 0.469 56.297 55.803 0.040 0.000 0.932 187 Q CB 0.041 28.829 28.738 0.084 0.000 1.007 187 Q HN 0.776 nan 8.270 nan 0.000 0.508 188 Q N -1.420 118.372 119.800 -0.015 0.000 3.232 188 Q HA 0.373 4.713 4.340 -0.000 0.000 0.348 188 Q C -0.637 175.349 176.000 -0.024 0.000 0.877 188 Q CA -0.981 54.810 55.803 -0.020 0.000 0.835 188 Q CB 0.454 29.177 28.738 -0.025 0.000 1.450 188 Q HN -0.064 nan 8.270 nan 0.000 0.471 189 M N 2.714 122.298 119.600 -0.027 0.000 2.612 189 M HA 0.129 4.609 4.480 -0.000 0.000 0.336 189 M C -1.006 175.258 176.300 -0.060 0.000 1.699 189 M CA 0.733 56.015 55.300 -0.030 0.000 1.284 189 M CB -1.139 31.448 32.600 -0.023 0.000 1.957 189 M HN 0.632 nan 8.290 nan 0.000 0.456 190 N N 2.728 121.383 118.700 -0.076 0.000 2.816 190 N HA 0.146 4.886 4.740 -0.000 0.000 0.236 190 N C 0.178 175.559 175.510 -0.216 0.000 1.076 190 N CA -0.178 52.758 53.050 -0.190 0.000 0.902 190 N CB 0.642 38.941 38.487 -0.313 0.000 1.149 190 N HN 0.729 nan 8.380 nan 0.000 0.506 191 T N 0.432 114.906 114.554 -0.133 0.000 2.882 191 T HA -0.195 4.155 4.350 -0.000 0.000 0.268 191 T C 0.810 175.455 174.700 -0.091 0.000 1.104 191 T CA 1.091 63.141 62.100 -0.084 0.000 1.118 191 T CB -0.041 68.789 68.868 -0.063 0.000 0.831 191 T HN 0.555 nan 8.240 nan 0.000 0.529 192 D N 0.702 120.978 120.400 -0.208 0.000 2.162 192 D HA -0.057 4.583 4.640 -0.000 0.000 0.203 192 D C 0.886 177.203 176.300 0.027 0.000 0.967 192 D CA 0.770 54.689 54.000 -0.135 0.000 0.840 192 D CB -0.305 40.367 40.800 -0.213 0.000 0.972 192 D HN 0.454 nan 8.370 nan 0.000 0.482 193 H N 1.730 120.832 119.070 0.053 0.000 4.313 193 H HA 0.096 4.652 4.556 -0.000 0.000 0.194 193 H C 0.135 175.607 175.328 0.239 0.000 1.339 193 H CA 0.385 56.500 56.048 0.113 0.000 1.317 193 H CB -0.764 28.987 29.762 -0.019 0.000 1.521 193 H HN -0.113 nan 8.280 nan 0.000 0.809 194 K N 0.989 121.557 120.400 0.280 0.000 2.211 194 K HA 0.687 5.007 4.320 -0.000 0.000 0.275 194 K C 0.245 176.939 176.600 0.158 0.000 1.024 194 K CA -0.421 55.980 56.287 0.189 0.000 0.887 194 K CB 2.488 35.039 32.500 0.086 0.000 1.084 194 K HN 0.352 nan 8.250 nan 0.000 0.463 195 A N 1.558 124.393 122.820 0.026 0.000 2.525 195 A HA 0.773 5.093 4.320 -0.000 0.000 0.291 195 A C -1.401 175.998 177.584 -0.308 0.000 1.268 195 A CA -0.686 51.253 52.037 -0.163 0.000 0.712 195 A CB 1.771 20.513 19.000 -0.430 0.000 1.320 195 A HN 0.400 nan 8.150 nan 0.000 0.456 196 V N 0.091 119.768 119.914 -0.395 0.000 2.711 196 V HA 0.549 4.669 4.120 -0.000 0.000 0.304 196 V C -1.684 173.997 176.094 -0.687 0.000 1.097 196 V CA -0.627 61.406 62.300 -0.445 0.000 0.906 196 V CB 1.547 33.213 31.823 -0.261 0.000 1.015 196 V HN 1.122 nan 8.190 nan 0.000 0.427 197 L N 6.996 127.742 121.223 -0.795 0.000 2.600 197 L HA 0.461 4.801 4.340 -0.000 0.000 0.278 197 L C 0.531 177.123 176.870 -0.464 0.000 1.139 197 L CA 1.045 55.335 54.840 -0.916 0.000 0.933 197 L CB 0.250 41.937 42.059 -0.622 0.000 1.266 197 L HN 0.916 nan 8.230 nan 0.000 0.471 198 D N 1.360 121.559 120.400 -0.336 0.000 2.525 198 D HA 0.169 4.809 4.640 -0.000 0.000 0.231 198 D C -0.098 176.241 176.300 0.064 0.000 1.216 198 D CA -0.243 53.721 54.000 -0.061 0.000 0.813 198 D CB 0.219 41.009 40.800 -0.018 0.000 1.108 198 D HN 0.138 nan 8.370 nan 0.000 0.524 199 K N 1.006 121.496 120.400 0.150 0.000 2.565 199 K HA 0.355 4.675 4.320 -0.000 0.000 0.249 199 K C -1.688 175.022 176.600 0.184 0.000 0.958 199 K CA -0.551 55.847 56.287 0.186 0.000 0.806 199 K CB 1.836 34.469 32.500 0.222 0.000 1.194 199 K HN -0.114 nan 8.250 nan 0.000 0.434 200 D N 2.499 122.968 120.400 0.115 0.000 2.423 200 D HA 0.039 4.679 4.640 -0.000 0.000 0.238 200 D C 0.223 176.601 176.300 0.131 0.000 1.142 200 D CA 1.219 55.287 54.000 0.114 0.000 0.884 200 D CB 0.420 41.265 40.800 0.074 0.000 1.199 200 D HN 0.733 nan 8.370 nan 0.000 0.438 201 N N 1.353 120.141 118.700 0.146 0.000 2.710 201 N HA -0.338 4.402 4.740 -0.000 0.000 0.249 201 N C -0.158 175.434 175.510 0.136 0.000 1.059 201 N CA 0.409 53.540 53.050 0.135 0.000 0.720 201 N CB -0.675 37.871 38.487 0.099 0.000 0.983 201 N HN 0.402 nan 8.380 nan 0.000 0.544 202 A N -0.496 122.444 122.820 0.200 0.000 1.975 202 A HA 0.205 4.525 4.320 -0.000 0.000 0.197 202 A C -0.106 177.527 177.584 0.082 0.000 1.537 202 A CA 0.186 52.290 52.037 0.113 0.000 0.972 202 A CB 0.165 19.210 19.000 0.075 0.000 1.019 202 A HN 0.303 nan 8.150 nan 0.000 0.488 203 Y N 2.193 122.520 120.300 0.046 0.000 2.454 203 Y HA 0.371 4.921 4.550 -0.000 0.000 0.345 203 Y C -2.364 173.704 175.900 0.280 0.000 0.970 203 Y CA -3.446 54.704 58.100 0.083 0.000 1.204 203 Y CB 0.267 38.556 38.460 -0.285 0.000 1.122 203 Y HN 0.189 nan 8.280 nan 0.000 0.514 204 P HA -0.081 nan 4.420 nan 0.000 0.263 204 P C 1.057 178.551 177.300 0.323 0.000 1.195 204 P CA 0.306 63.538 63.100 0.220 0.000 0.762 204 P CB 1.376 33.080 31.700 0.007 0.000 0.799 205 V N 2.148 122.171 119.914 0.183 0.000 2.688 205 V HA -0.228 3.892 4.120 -0.000 0.000 0.256 205 V C 1.737 177.830 176.094 -0.002 0.000 1.084 205 V CA 2.009 64.356 62.300 0.079 0.000 1.103 205 V CB -1.687 29.912 31.823 -0.374 0.000 0.688 205 V HN 0.585 nan 8.190 nan 0.000 0.480 206 E N -0.969 119.205 120.200 -0.043 0.000 2.494 206 E HA 0.023 4.373 4.350 -0.000 0.000 0.193 206 E C 1.401 177.918 176.600 -0.139 0.000 1.074 206 E CA 0.899 57.242 56.400 -0.095 0.000 0.867 206 E CB -0.330 29.350 29.700 -0.033 0.000 0.924 206 E HN 0.653 nan 8.360 nan 0.000 0.502 207 C N -0.785 118.403 119.300 -0.187 0.000 3.580 207 C HA 0.369 4.829 4.460 -0.000 0.000 0.337 207 C C -0.389 174.210 174.990 -0.651 0.000 1.412 207 C CA -0.765 57.936 59.018 -0.529 0.000 1.797 207 C CB -0.870 26.329 27.740 -0.902 0.000 2.470 207 C HN 0.474 nan 8.230 nan 0.000 0.691 208 W N -0.069 121.197 121.300 -0.056 0.000 2.950 208 W HA 0.651 5.311 4.660 -0.000 0.000 0.340 208 W C -0.670 175.780 176.519 -0.116 0.000 1.139 208 W CA -0.811 56.464 57.345 -0.117 0.000 1.188 208 W CB 1.176 30.495 29.460 -0.235 0.000 1.426 208 W HN -0.168 nan 8.180 nan 0.000 0.531 209 V N 0.726 120.712 119.914 0.120 0.000 2.932 209 V HA 0.652 4.772 4.120 -0.000 0.000 0.307 209 V C -2.696 173.299 176.094 -0.165 0.000 1.147 209 V CA -3.036 59.234 62.300 -0.049 0.000 0.951 209 V CB 2.174 33.964 31.823 -0.057 0.000 1.031 209 V HN 0.367 nan 8.190 nan 0.000 0.426 210 P HA 0.061 nan 4.420 nan 0.000 0.261 210 P C -0.721 176.412 177.300 -0.279 0.000 1.183 210 P CA 0.493 63.318 63.100 -0.459 0.000 0.761 210 P CB 0.373 31.480 31.700 -0.988 0.000 0.785 211 D N 6.157 126.462 120.400 -0.157 0.000 2.338 211 D HA 0.046 4.686 4.640 -0.000 0.000 0.255 211 D C -1.052 175.251 176.300 0.004 0.000 1.237 211 D CA -2.328 51.643 54.000 -0.049 0.000 0.883 211 D CB 0.594 41.378 40.800 -0.026 0.000 1.087 211 D HN 0.216 nan 8.370 nan 0.000 0.485 212 P HA -0.184 nan 4.420 nan 0.000 0.217 212 P C 1.361 178.705 177.300 0.073 0.000 1.150 212 P CA 0.862 64.039 63.100 0.128 0.000 0.832 212 P CB 0.097 31.871 31.700 0.123 0.000 0.787 213 S N 1.158 116.884 115.700 0.043 0.000 2.419 213 S HA -0.154 4.316 4.470 -0.000 0.000 0.235 213 S C 1.585 176.197 174.600 0.020 0.000 1.019 213 S CA 1.440 59.656 58.200 0.027 0.000 0.982 213 S CB -0.866 62.345 63.200 0.018 0.000 0.789 213 S HN 0.430 nan 8.310 nan 0.000 0.490 214 K N -0.808 119.604 120.400 0.021 0.000 2.562 214 K HA 0.294 4.614 4.320 -0.000 0.000 0.201 214 K C -0.419 176.186 176.600 0.007 0.000 1.131 214 K CA -0.478 55.814 56.287 0.007 0.000 1.059 214 K CB -0.045 32.450 32.500 -0.009 0.000 0.913 214 K HN 0.039 nan 8.250 nan 0.000 0.563 215 N N 2.455 121.180 118.700 0.041 0.000 3.124 215 N HA 0.037 4.777 4.740 -0.000 0.000 0.284 215 N C -0.317 175.204 175.510 0.019 0.000 1.209 215 N CA 0.249 53.322 53.050 0.039 0.000 1.149 215 N CB 1.211 39.765 38.487 0.112 0.000 1.434 215 N HN 0.281 nan 8.380 nan 0.000 0.529 216 E N 0.146 120.344 120.200 -0.003 0.000 2.274 216 E HA -0.058 4.292 4.350 -0.000 0.000 0.194 216 E C 0.804 177.397 176.600 -0.012 0.000 0.996 216 E CA 0.763 57.156 56.400 -0.011 0.000 0.840 216 E CB 0.156 29.847 29.700 -0.014 0.000 0.772 216 E HN 0.261 nan 8.360 nan 0.000 0.491 217 N N -0.363 118.330 118.700 -0.011 0.000 2.235 217 N HA 0.035 4.775 4.740 -0.000 0.000 0.231 217 N C -1.181 174.336 175.510 0.011 0.000 1.177 217 N CA 0.040 53.089 53.050 -0.001 0.000 0.874 217 N CB 0.812 39.297 38.487 -0.003 0.000 1.097 217 N HN 0.039 nan 8.380 nan 0.000 0.518 218 T N -1.334 113.226 114.554 0.009 0.000 2.883 218 T HA 0.562 4.912 4.350 -0.000 0.000 0.301 218 T C -1.592 173.104 174.700 -0.006 0.000 1.158 218 T CA -0.789 61.328 62.100 0.029 0.000 1.007 218 T CB 1.164 70.055 68.868 0.040 0.000 1.186 218 T HN -0.070 nan 8.240 nan 0.000 0.499 219 R N 2.182 122.660 120.500 -0.036 0.000 2.621 219 R HA 0.574 4.914 4.340 -0.000 0.000 0.292 219 R C -1.366 174.671 176.300 -0.439 0.000 0.969 219 R CA -0.677 55.245 56.100 -0.296 0.000 0.887 219 R CB 1.545 31.721 30.300 -0.205 0.000 1.180 219 R HN 0.857 nan 8.270 nan 0.000 0.450 220 Y N -0.238 119.507 120.300 -0.924 0.000 2.644 220 Y HA 0.850 5.400 4.550 -0.000 0.000 0.338 220 Y C -1.328 173.707 175.900 -1.441 0.000 1.119 220 Y CA -1.641 55.895 58.100 -0.941 0.000 1.060 220 Y CB 1.507 39.895 38.460 -0.120 0.000 1.294 220 Y HN 0.408 nan 8.280 nan 0.000 0.472 221 F N -0.546 119.308 119.950 -0.160 0.000 2.725 221 F HA 0.809 5.336 4.527 -0.000 0.000 0.309 221 F C -0.049 175.749 175.800 -0.004 0.000 1.132 221 F CA -0.934 57.004 58.000 -0.103 0.000 0.957 221 F CB 1.994 40.759 39.000 -0.392 0.000 1.286 221 F HN 0.966 nan 8.300 nan 0.000 0.440 222 G N -0.089 108.955 108.800 0.407 0.000 2.387 222 G HA2 0.596 4.556 3.960 -0.000 0.000 0.294 222 G HA3 0.596 4.556 3.960 -0.000 0.000 0.294 222 G C -1.889 173.176 174.900 0.274 0.000 1.509 222 G CA -0.293 44.975 45.100 0.280 0.000 0.806 222 G HN 1.089 nan 8.290 nan 0.000 0.546 223 T N -1.674 112.981 114.554 0.169 0.000 2.923 223 T HA 0.681 5.031 4.350 -0.000 0.000 0.311 223 T C -1.708 173.276 174.700 0.474 0.000 1.183 223 T CA -0.629 61.660 62.100 0.315 0.000 1.020 223 T CB 1.864 70.869 68.868 0.227 0.000 1.165 223 T HN 1.439 nan 8.240 nan 0.000 0.482 224 Y N 1.884 122.421 120.300 0.396 0.000 2.446 224 Y HA 0.687 5.237 4.550 -0.000 0.000 0.338 224 Y C -0.764 175.256 175.900 0.200 0.000 1.055 224 Y CA -0.457 57.858 58.100 0.358 0.000 1.101 224 Y CB 2.327 40.920 38.460 0.221 0.000 1.221 224 Y HN 0.827 nan 8.280 nan 0.000 0.460 225 T N 4.953 119.128 114.554 -0.633 0.000 3.078 225 T HA 0.438 4.788 4.350 -0.000 0.000 0.328 225 T C -0.117 174.116 174.700 -0.779 0.000 0.987 225 T CA -0.519 61.334 62.100 -0.411 0.000 1.049 225 T CB 0.644 69.419 68.868 -0.154 0.000 1.011 225 T HN 1.008 nan 8.240 nan 0.000 0.463 226 G N 0.830 109.259 108.800 -0.618 0.000 2.537 226 G HA2 0.734 4.694 3.960 -0.000 0.000 0.273 226 G HA3 0.734 4.694 3.960 -0.000 0.000 0.273 226 G C 0.042 174.921 174.900 -0.035 0.000 1.189 226 G CA -0.350 44.614 45.100 -0.227 0.000 0.881 226 G HN 1.048 nan 8.290 nan 0.000 0.535 227 G N -0.643 108.178 108.800 0.035 0.000 2.282 227 G HA2 0.164 4.124 3.960 -0.000 0.000 0.274 227 G HA3 0.164 4.124 3.960 -0.000 0.000 0.274 227 G C 0.143 175.074 174.900 0.052 0.000 1.718 227 G CA 0.085 45.210 45.100 0.042 0.000 0.927 227 G HN 0.623 nan 8.290 nan 0.000 0.733 228 E N 0.265 120.495 120.200 0.049 0.000 2.150 228 E HA -0.070 4.280 4.350 -0.000 0.000 0.193 228 E C 0.911 177.532 176.600 0.035 0.000 0.985 228 E CA 1.335 57.759 56.400 0.040 0.000 0.814 228 E CB -0.073 29.645 29.700 0.031 0.000 0.752 228 E HN 0.635 nan 8.360 nan 0.000 0.466 229 N N -0.680 118.041 118.700 0.036 0.000 2.732 229 N HA 0.123 4.863 4.740 -0.000 0.000 0.230 229 N C -0.862 174.669 175.510 0.034 0.000 1.487 229 N CA -0.454 52.618 53.050 0.036 0.000 0.765 229 N CB 0.946 39.452 38.487 0.031 0.000 1.384 229 N HN -0.135 nan 8.380 nan 0.000 0.530 230 V N -1.132 118.801 119.914 0.033 0.000 2.509 230 V HA 0.649 4.769 4.120 -0.000 0.000 0.284 230 V C -2.319 173.794 176.094 0.032 0.000 1.047 230 V CA -1.916 60.400 62.300 0.026 0.000 0.952 230 V CB 1.202 33.032 31.823 0.012 0.000 0.988 230 V HN 0.301 nan 8.190 nan 0.000 0.469 231 P HA 0.345 nan 4.420 nan 0.000 0.287 231 P C -2.490 174.825 177.300 0.025 0.000 1.294 231 P CA -1.358 61.757 63.100 0.026 0.000 0.776 231 P CB 0.796 32.506 31.700 0.018 0.000 0.889 232 P HA 0.124 nan 4.420 nan 0.000 0.269 232 P C -0.625 176.666 177.300 -0.015 0.000 1.209 232 P CA 0.042 63.166 63.100 0.040 0.000 0.776 232 P CB 0.833 32.571 31.700 0.062 0.000 0.876 233 V N 3.812 123.699 119.914 -0.046 0.000 2.686 233 V HA 0.464 4.584 4.120 -0.000 0.000 0.306 233 V C -0.078 175.867 176.094 -0.249 0.000 1.065 233 V CA -0.535 61.677 62.300 -0.146 0.000 0.894 233 V CB 1.917 33.667 31.823 -0.122 0.000 1.004 233 V HN 0.429 nan 8.190 nan 0.000 0.424 234 L N 4.485 125.482 121.223 -0.378 0.000 2.472 234 L HA 0.634 4.974 4.340 -0.000 0.000 0.260 234 L C -1.475 175.099 176.870 -0.494 0.000 0.963 234 L CA -0.691 53.911 54.840 -0.396 0.000 0.829 234 L CB 2.721 44.622 42.059 -0.265 0.000 1.348 234 L HN 0.707 nan 8.230 nan 0.000 0.408 235 H N 2.081 121.080 119.070 -0.119 0.000 2.524 235 H HA 0.678 5.234 4.556 -0.000 0.000 0.353 235 H C -1.107 174.140 175.328 -0.134 0.000 1.136 235 H CA -0.488 55.496 56.048 -0.108 0.000 1.193 235 H CB 2.616 32.322 29.762 -0.094 0.000 1.558 235 H HN 0.413 nan 8.280 nan 0.000 0.515 236 I N 2.228 122.794 120.570 -0.005 0.000 2.436 236 I HA 0.511 4.681 4.170 -0.000 0.000 0.289 236 I C -1.086 174.984 176.117 -0.078 0.000 1.010 236 I CA 0.113 61.364 61.300 -0.082 0.000 1.098 236 I CB 1.043 38.984 38.000 -0.097 0.000 1.266 236 I HN 0.720 nan 8.210 nan 0.000 0.434 237 T N 4.704 119.185 114.554 -0.122 0.000 3.087 237 T HA 0.195 4.545 4.350 -0.000 0.000 0.351 237 T C -0.200 174.404 174.700 -0.161 0.000 1.520 237 T CA -0.762 61.266 62.100 -0.120 0.000 1.111 237 T CB 1.129 69.936 68.868 -0.102 0.000 1.353 237 T HN 0.647 nan 8.240 nan 0.000 0.481 238 N N -0.289 118.326 118.700 -0.143 0.000 2.235 238 N HA 0.024 4.764 4.740 -0.000 0.000 0.209 238 N C 1.023 176.468 175.510 -0.109 0.000 1.122 238 N CA -0.110 52.846 53.050 -0.156 0.000 0.845 238 N CB -0.055 38.347 38.487 -0.141 0.000 1.004 238 N HN 0.697 nan 8.380 nan 0.000 0.499 239 T N -4.121 110.375 114.554 -0.097 0.000 3.069 239 T HA 0.533 4.883 4.350 -0.000 0.000 0.252 239 T C 0.547 175.201 174.700 -0.077 0.000 1.053 239 T CA -0.360 61.696 62.100 -0.075 0.000 0.964 239 T CB 0.086 68.915 68.868 -0.064 0.000 1.005 239 T HN 0.297 nan 8.240 nan 0.000 0.532 240 A N 1.266 124.028 122.820 -0.096 0.000 2.318 240 A HA 0.715 5.035 4.320 -0.000 0.000 0.324 240 A C -0.047 177.483 177.584 -0.090 0.000 1.170 240 A CA -0.625 51.355 52.037 -0.094 0.000 0.810 240 A CB 1.096 20.028 19.000 -0.113 0.000 1.198 240 A HN 0.312 nan 8.150 nan 0.000 0.484 241 T N 1.226 115.739 114.554 -0.068 0.000 2.924 241 T HA 0.724 5.074 4.350 -0.000 0.000 0.291 241 T C -0.362 174.310 174.700 -0.046 0.000 1.045 241 T CA -0.409 61.660 62.100 -0.051 0.000 1.015 241 T CB 1.781 70.631 68.868 -0.031 0.000 1.103 241 T HN 0.564 nan 8.240 nan 0.000 0.496 242 T N 1.575 116.111 114.554 -0.029 0.000 2.848 242 T HA 0.554 4.904 4.350 -0.000 0.000 0.285 242 T C -0.247 174.477 174.700 0.039 0.000 0.995 242 T CA -0.541 61.550 62.100 -0.016 0.000 0.970 242 T CB 1.369 70.207 68.868 -0.051 0.000 0.976 242 T HN 0.383 nan 8.240 nan 0.000 0.441 243 V N 4.184 124.130 119.914 0.052 0.000 2.644 243 V HA 0.374 4.494 4.120 -0.000 0.000 0.295 243 V C 0.637 176.804 176.094 0.122 0.000 1.053 243 V CA -0.504 61.838 62.300 0.070 0.000 0.987 243 V CB 1.361 33.211 31.823 0.045 0.000 1.006 243 V HN 0.815 nan 8.190 nan 0.000 0.472 244 L N 3.837 125.127 121.223 0.112 0.000 2.959 244 L HA 0.338 4.678 4.340 -0.000 0.000 0.259 244 L C 0.224 177.140 176.870 0.077 0.000 1.185 244 L CA 0.057 54.975 54.840 0.130 0.000 0.998 244 L CB 0.043 42.188 42.059 0.143 0.000 1.337 244 L HN 0.418 nan 8.230 nan 0.000 0.555 245 L N 1.081 122.338 121.223 0.057 0.000 2.452 245 L HA 0.157 4.497 4.340 -0.000 0.000 0.267 245 L C 0.134 177.019 176.870 0.025 0.000 1.188 245 L CA -0.035 54.827 54.840 0.035 0.000 0.821 245 L CB 0.530 42.603 42.059 0.024 0.000 1.102 245 L HN 0.209 nan 8.230 nan 0.000 0.470 246 D N 0.338 120.747 120.400 0.014 0.000 2.549 246 D HA 0.103 4.743 4.640 -0.000 0.000 0.270 246 D C 0.527 176.827 176.300 0.001 0.000 1.181 246 D CA -0.582 53.419 54.000 0.002 0.000 1.070 246 D CB 0.633 41.431 40.800 -0.004 0.000 1.154 246 D HN 0.409 nan 8.370 nan 0.000 0.602 247 E N -0.962 119.235 120.200 -0.005 0.000 2.219 247 E HA -0.181 4.169 4.350 -0.000 0.000 0.198 247 E C 1.436 178.034 176.600 -0.003 0.000 0.998 247 E CA 1.393 57.790 56.400 -0.004 0.000 0.818 247 E CB -0.107 29.589 29.700 -0.007 0.000 0.741 247 E HN 0.367 nan 8.360 nan 0.000 0.477 248 Q N -0.868 118.931 119.800 -0.003 0.000 2.360 248 Q HA 0.193 4.533 4.340 -0.000 0.000 0.202 248 Q C 0.840 176.840 176.000 0.000 0.000 0.915 248 Q CA 0.703 56.505 55.803 -0.002 0.000 0.943 248 Q CB 0.941 29.676 28.738 -0.004 0.000 1.064 248 Q HN 0.312 nan 8.270 nan 0.000 0.511 249 G N 1.244 110.046 108.800 0.003 0.000 2.248 249 G HA2 -0.203 3.757 3.960 -0.000 0.000 0.252 249 G HA3 -0.203 3.757 3.960 -0.000 0.000 0.252 249 G C -0.084 174.822 174.900 0.009 0.000 1.085 249 G CA 0.325 45.428 45.100 0.005 0.000 0.845 249 G HN 0.456 nan 8.290 nan 0.000 0.494 250 V N -1.826 118.096 119.914 0.013 0.000 2.962 250 V HA 1.047 5.167 4.120 -0.000 0.000 0.313 250 V C 0.517 176.628 176.094 0.029 0.000 1.099 250 V CA 0.358 62.670 62.300 0.020 0.000 0.971 250 V CB 2.124 33.957 31.823 0.015 0.000 1.028 250 V HN 1.374 nan 8.190 nan 0.000 0.430 251 G N 2.548 111.373 108.800 0.043 0.000 2.795 251 G HA2 0.746 4.706 3.960 -0.000 0.000 0.267 251 G HA3 0.746 4.706 3.960 -0.000 0.000 0.267 251 G C -3.036 171.901 174.900 0.061 0.000 1.362 251 G CA -1.962 43.171 45.100 0.055 0.000 1.048 251 G HN 0.701 nan 8.290 nan 0.000 0.547 252 P HA 0.173 nan 4.420 nan 0.000 0.267 252 P C -0.610 176.748 177.300 0.096 0.000 1.200 252 P CA 0.317 63.464 63.100 0.078 0.000 0.772 252 P CB 0.562 32.320 31.700 0.095 0.000 0.855 253 L N 3.006 124.286 121.223 0.094 0.000 2.325 253 L HA 0.318 4.658 4.340 -0.000 0.000 0.281 253 L C -0.337 176.622 176.870 0.148 0.000 1.004 253 L CA -0.820 54.089 54.840 0.115 0.000 0.823 253 L CB 1.409 43.516 42.059 0.079 0.000 1.236 253 L HN 0.364 nan 8.230 nan 0.000 0.415 254 C N 3.770 123.189 119.300 0.197 0.000 2.428 254 C HA 0.078 4.538 4.460 -0.000 0.000 0.362 254 C C 1.778 176.894 174.990 0.211 0.000 1.114 254 C CA -0.601 58.549 59.018 0.220 0.000 1.473 254 C CB -1.075 26.814 27.740 0.248 0.000 2.003 254 C HN 0.879 nan 8.230 nan 0.000 0.526 255 K N 2.330 122.848 120.400 0.196 0.000 1.965 255 K HA -0.087 4.233 4.320 -0.000 0.000 0.218 255 K C 1.180 177.902 176.600 0.203 0.000 1.048 255 K CA 1.478 57.901 56.287 0.228 0.000 0.960 255 K CB -0.101 32.532 32.500 0.221 0.000 0.732 255 K HN 0.705 nan 8.250 nan 0.000 0.444 256 A N 2.429 125.339 122.820 0.150 0.000 2.362 256 A HA 0.051 4.371 4.320 -0.000 0.000 0.276 256 A C -0.773 176.883 177.584 0.120 0.000 1.153 256 A CA -0.368 51.709 52.037 0.067 0.000 0.813 256 A CB 0.183 19.234 19.000 0.085 0.000 1.081 256 A HN 0.267 nan 8.150 nan 0.000 0.507 257 D N 2.796 123.257 120.400 0.102 0.000 2.551 257 D HA 0.112 4.752 4.640 -0.000 0.000 0.248 257 D C -0.259 176.082 176.300 0.068 0.000 1.238 257 D CA 1.093 55.189 54.000 0.160 0.000 1.236 257 D CB -0.368 40.549 40.800 0.194 0.000 1.133 257 D HN 0.366 nan 8.370 nan 0.000 0.504 258 S N 0.889 116.616 115.700 0.046 0.000 2.537 258 S HA 0.504 4.974 4.470 -0.000 0.000 0.270 258 S C -0.884 173.632 174.600 -0.139 0.000 1.142 258 S CA -0.914 57.198 58.200 -0.147 0.000 0.870 258 S CB 2.399 65.450 63.200 -0.247 0.000 1.112 258 S HN 0.249 nan 8.310 nan 0.000 0.466 259 L N 2.267 123.295 121.223 -0.325 0.000 2.362 259 L HA 0.721 5.061 4.340 -0.000 0.000 0.275 259 L C -2.131 174.535 176.870 -0.340 0.000 0.998 259 L CA -0.362 54.369 54.840 -0.182 0.000 0.820 259 L CB 0.793 42.736 42.059 -0.193 0.000 1.270 259 L HN 0.706 nan 8.230 nan 0.000 0.415 260 Y N 3.980 124.235 120.300 -0.075 0.000 2.364 260 Y HA 0.733 5.283 4.550 -0.000 0.000 0.340 260 Y C -0.312 175.519 175.900 -0.114 0.000 0.975 260 Y CA -0.878 57.169 58.100 -0.089 0.000 1.089 260 Y CB 2.140 40.565 38.460 -0.057 0.000 1.192 260 Y HN 0.329 nan 8.280 nan 0.000 0.454 261 V N 2.826 122.710 119.914 -0.050 0.000 2.656 261 V HA 0.750 4.870 4.120 -0.000 0.000 0.307 261 V C -0.914 175.135 176.094 -0.075 0.000 1.051 261 V CA -0.783 61.395 62.300 -0.204 0.000 0.893 261 V CB 2.147 33.616 31.823 -0.590 0.000 0.999 261 V HN 0.846 nan 8.190 nan 0.000 0.426 262 S N 2.281 118.006 115.700 0.041 0.000 2.541 262 S HA 0.985 5.455 4.470 -0.000 0.000 0.271 262 S C -0.594 174.224 174.600 0.364 0.000 1.133 262 S CA -0.427 57.902 58.200 0.214 0.000 0.876 262 S CB 2.144 65.505 63.200 0.268 0.000 1.105 262 S HN 1.461 nan 8.310 nan 0.000 0.470 263 A N 1.013 124.100 122.820 0.444 0.000 2.586 263 A HA 0.879 5.199 4.320 -0.000 0.000 0.290 263 A C -1.836 176.010 177.584 0.435 0.000 1.086 263 A CA -0.841 51.489 52.037 0.488 0.000 0.665 263 A CB 1.160 20.478 19.000 0.529 0.000 1.279 263 A HN 1.190 nan 8.150 nan 0.000 0.423 264 V N 0.897 121.043 119.914 0.387 0.000 2.817 264 V HA 0.524 4.644 4.120 -0.000 0.000 0.303 264 V C -1.630 174.561 176.094 0.162 0.000 1.151 264 V CA -0.651 61.777 62.300 0.214 0.000 0.929 264 V CB 2.308 34.218 31.823 0.144 0.000 1.030 264 V HN 0.875 nan 8.190 nan 0.000 0.427 265 D N 4.056 124.534 120.400 0.130 0.000 2.735 265 D HA 0.301 4.941 4.640 -0.000 0.000 0.291 265 D C -0.623 175.700 176.300 0.037 0.000 1.205 265 D CA -0.239 53.864 54.000 0.171 0.000 0.777 265 D CB 1.688 42.672 40.800 0.306 0.000 1.234 265 D HN 0.322 nan 8.370 nan 0.000 0.520 266 I N 1.498 121.982 120.570 -0.144 0.000 2.471 266 I HA -0.037 4.133 4.170 -0.000 0.000 0.294 266 I C 1.687 177.708 176.117 -0.160 0.000 1.123 266 I CA -0.016 61.192 61.300 -0.153 0.000 1.336 266 I CB 0.259 38.051 38.000 -0.347 0.000 1.430 266 I HN 0.333 nan 8.210 nan 0.000 0.533 267 C N 4.152 123.513 119.300 0.102 0.000 2.446 267 C HA 0.406 4.866 4.460 -0.000 0.000 0.279 267 C C 1.425 176.512 174.990 0.162 0.000 1.366 267 C CA 0.546 59.709 59.018 0.241 0.000 1.763 267 C CB -1.802 26.076 27.740 0.231 0.000 1.929 267 C HN 1.025 nan 8.230 nan 0.000 0.509 268 G N -0.809 108.107 108.800 0.193 0.000 2.373 268 G HA2 0.280 4.239 3.960 -0.000 0.000 0.250 268 G HA3 0.280 4.239 3.960 -0.000 0.000 0.250 268 G C -1.869 173.274 174.900 0.405 0.000 1.304 268 G CA -0.792 44.473 45.100 0.276 0.000 0.948 268 G HN 0.091 nan 8.290 nan 0.000 0.474 269 L N 0.754 122.139 121.223 0.271 0.000 2.313 269 L HA 0.570 4.910 4.340 -0.000 0.000 0.283 269 L C -0.750 176.240 176.870 0.201 0.000 1.013 269 L CA -0.839 54.104 54.840 0.171 0.000 0.816 269 L CB 1.732 43.785 42.059 -0.010 0.000 1.236 269 L HN 0.497 nan 8.230 nan 0.000 0.419 270 F N 2.828 122.784 119.950 0.010 0.000 2.424 270 F HA 0.315 4.842 4.527 -0.000 0.000 0.356 270 F C 0.114 175.892 175.800 -0.037 0.000 1.110 270 F CA -0.782 57.216 58.000 -0.004 0.000 1.161 270 F CB 0.996 40.001 39.000 0.009 0.000 1.115 270 F HN 0.300 nan 8.300 nan 0.000 0.507 271 T N 6.834 121.392 114.554 0.006 0.000 2.832 271 T HA 0.226 4.576 4.350 -0.000 0.000 0.313 271 T C 0.319 174.677 174.700 -0.569 0.000 1.035 271 T CA -0.716 61.226 62.100 -0.264 0.000 0.950 271 T CB -0.143 68.683 68.868 -0.070 0.000 0.984 271 T HN 0.464 nan 8.240 nan 0.000 0.486 272 N N 1.869 120.064 118.700 -0.843 0.000 2.297 272 N HA 0.008 4.748 4.740 -0.000 0.000 0.232 272 N C 1.771 177.104 175.510 -0.295 0.000 1.311 272 N CA 0.183 52.808 53.050 -0.708 0.000 0.897 272 N CB 0.711 38.897 38.487 -0.502 0.000 1.137 272 N HN 0.555 nan 8.380 nan 0.000 0.449 273 T N -0.734 113.717 114.554 -0.170 0.000 2.699 273 T HA -0.171 4.179 4.350 -0.000 0.000 0.268 273 T C 1.901 176.549 174.700 -0.086 0.000 1.036 273 T CA 1.866 63.917 62.100 -0.081 0.000 1.147 273 T CB -0.450 68.392 68.868 -0.042 0.000 0.862 273 T HN 0.495 nan 8.240 nan 0.000 0.446 274 S N 1.212 116.849 115.700 -0.105 0.000 2.370 274 S HA 0.141 4.611 4.470 -0.000 0.000 0.226 274 S C 2.160 176.706 174.600 -0.090 0.000 1.033 274 S CA 1.232 59.379 58.200 -0.088 0.000 1.011 274 S CB -0.788 62.356 63.200 -0.094 0.000 0.852 274 S HN 0.996 nan 8.310 nan 0.000 0.457 275 G N 0.701 109.428 108.800 -0.122 0.000 2.260 275 G HA2 -0.169 3.791 3.960 -0.000 0.000 0.179 275 G HA3 -0.169 3.791 3.960 -0.000 0.000 0.179 275 G C 0.238 175.058 174.900 -0.134 0.000 1.002 275 G CA -0.089 44.946 45.100 -0.108 0.000 0.677 275 G HN 0.852 nan 8.290 nan 0.000 0.486 276 T N -0.563 113.896 114.554 -0.158 0.000 2.898 276 T HA 0.640 4.990 4.350 -0.000 0.000 0.301 276 T C -0.048 174.511 174.700 -0.235 0.000 1.049 276 T CA 0.128 62.125 62.100 -0.171 0.000 1.095 276 T CB 2.022 70.797 68.868 -0.156 0.000 0.976 276 T HN 0.431 nan 8.240 nan 0.000 0.539 277 Q N 1.053 120.717 119.800 -0.225 0.000 2.413 277 Q HA 0.523 4.863 4.340 -0.000 0.000 0.276 277 Q C -0.868 174.982 176.000 -0.250 0.000 1.099 277 Q CA -1.036 54.616 55.803 -0.252 0.000 0.814 277 Q CB 2.503 31.102 28.738 -0.232 0.000 1.379 277 Q HN 0.855 nan 8.270 nan 0.000 0.436 278 Q N 0.043 119.732 119.800 -0.184 0.000 2.418 278 Q HA 0.402 4.742 4.340 -0.000 0.000 0.282 278 Q C -1.451 174.576 176.000 0.044 0.000 1.044 278 Q CA -0.898 54.833 55.803 -0.119 0.000 0.813 278 Q CB 1.427 30.167 28.738 0.004 0.000 1.428 278 Q HN 0.539 nan 8.270 nan 0.000 0.402 279 W N 1.681 123.036 121.300 0.092 0.000 2.253 279 W HA 0.319 4.979 4.660 -0.000 0.000 0.322 279 W C 0.358 176.940 176.519 0.104 0.000 1.342 279 W CA -0.214 57.185 57.345 0.091 0.000 1.218 279 W CB 0.808 30.310 29.460 0.071 0.000 1.205 279 W HN 0.491 nan 8.180 nan 0.000 0.551 280 K N 2.421 123.049 120.400 0.380 0.000 2.207 280 K HA 0.758 5.078 4.320 -0.000 0.000 0.255 280 K C -0.091 176.615 176.600 0.177 0.000 0.941 280 K CA -0.588 55.834 56.287 0.226 0.000 0.825 280 K CB 1.338 33.920 32.500 0.137 0.000 1.119 280 K HN 0.595 nan 8.250 nan 0.000 0.430 281 G N 2.777 111.658 108.800 0.135 0.000 2.605 281 G HA2 0.648 4.608 3.960 -0.000 0.000 0.296 281 G HA3 0.648 4.608 3.960 -0.000 0.000 0.296 281 G C -1.556 173.401 174.900 0.095 0.000 1.304 281 G CA -0.739 44.430 45.100 0.115 0.000 0.941 281 G HN 0.488 nan 8.290 nan 0.000 0.475 282 L N 0.742 122.023 121.223 0.096 0.000 2.327 282 L HA 0.583 4.923 4.340 -0.000 0.000 0.258 282 L C -2.200 174.716 176.870 0.076 0.000 1.024 282 L CA -2.081 52.797 54.840 0.062 0.000 0.825 282 L CB 3.184 45.261 42.059 0.030 0.000 1.386 282 L HN 0.355 nan 8.230 nan 0.000 0.417 283 P HA 0.284 nan 4.420 nan 0.000 0.278 283 P C -1.539 175.807 177.300 0.077 0.000 1.258 283 P CA -0.604 62.560 63.100 0.106 0.000 0.811 283 P CB 1.562 33.319 31.700 0.096 0.000 1.063 284 R N 0.778 121.355 120.500 0.129 0.000 2.740 284 R HA 0.457 4.797 4.340 -0.000 0.000 0.282 284 R C -1.482 174.861 176.300 0.071 0.000 0.969 284 R CA -0.756 55.347 56.100 0.004 0.000 0.918 284 R CB 1.114 31.355 30.300 -0.098 0.000 1.175 284 R HN 0.450 nan 8.270 nan 0.000 0.464 285 Y N 3.215 123.345 120.300 -0.283 0.000 2.457 285 Y HA 0.597 5.147 4.550 -0.000 0.000 0.333 285 Y C -1.750 173.851 175.900 -0.497 0.000 1.119 285 Y CA -1.070 56.930 58.100 -0.167 0.000 1.143 285 Y CB 1.154 39.515 38.460 -0.165 0.000 1.230 285 Y HN 0.525 nan 8.280 nan 0.000 0.469 286 F N 3.485 123.211 119.950 -0.373 0.000 2.581 286 F HA 0.440 4.967 4.527 -0.000 0.000 0.311 286 F C -0.867 174.719 175.800 -0.357 0.000 1.113 286 F CA -1.138 56.748 58.000 -0.190 0.000 0.935 286 F CB 2.153 41.056 39.000 -0.161 0.000 1.232 286 F HN 0.364 nan 8.300 nan 0.000 0.445 287 K N 4.339 124.844 120.400 0.176 0.000 2.535 287 K HA 0.702 5.022 4.320 -0.000 0.000 0.253 287 K C -1.757 174.913 176.600 0.116 0.000 0.953 287 K CA -0.236 56.130 56.287 0.132 0.000 0.863 287 K CB 0.844 33.517 32.500 0.288 0.000 1.111 287 K HN 0.697 nan 8.250 nan 0.000 0.431 288 I N 3.577 124.186 120.570 0.065 0.000 2.378 288 I HA 0.247 4.417 4.170 -0.000 0.000 0.291 288 I C -0.330 175.817 176.117 0.050 0.000 0.992 288 I CA -0.944 60.392 61.300 0.060 0.000 1.154 288 I CB 2.128 40.145 38.000 0.029 0.000 1.315 288 I HN 0.510 nan 8.210 nan 0.000 0.448 289 T N 7.326 121.919 114.554 0.065 0.000 2.767 289 T HA 0.648 4.998 4.350 -0.000 0.000 0.288 289 T C -0.151 174.599 174.700 0.083 0.000 0.963 289 T CA -0.406 61.741 62.100 0.079 0.000 1.019 289 T CB 0.951 69.840 68.868 0.034 0.000 0.923 289 T HN 0.293 nan 8.240 nan 0.000 0.468 290 L N 3.566 124.870 121.223 0.135 0.000 2.354 290 L HA 0.769 5.109 4.340 -0.000 0.000 0.264 290 L C 0.154 177.225 176.870 0.336 0.000 1.008 290 L CA -1.266 53.689 54.840 0.192 0.000 0.819 290 L CB 2.029 44.144 42.059 0.093 0.000 1.339 290 L HN 0.635 nan 8.230 nan 0.000 0.420 291 R N 0.225 120.939 120.500 0.357 0.000 2.836 291 R HA 0.590 4.930 4.340 -0.000 0.000 0.269 291 R C -1.409 175.043 176.300 0.253 0.000 1.010 291 R CA -1.148 55.144 56.100 0.320 0.000 0.930 291 R CB 1.797 32.193 30.300 0.160 0.000 1.218 291 R HN 0.368 nan 8.270 nan 0.000 0.473 292 K N 1.571 122.017 120.400 0.076 0.000 2.284 292 K HA 0.209 4.529 4.320 -0.000 0.000 0.287 292 K C -0.451 176.112 176.600 -0.063 0.000 1.081 292 K CA -0.636 55.559 56.287 -0.153 0.000 0.910 292 K CB 1.006 33.356 32.500 -0.250 0.000 1.088 292 K HN 0.299 nan 8.250 nan 0.000 0.478 293 R N 1.649 122.116 120.500 -0.054 0.000 2.460 293 R HA 0.194 4.534 4.340 -0.000 0.000 0.303 293 R C -0.807 175.468 176.300 -0.042 0.000 0.968 293 R CA -0.416 55.672 56.100 -0.021 0.000 0.889 293 R CB 1.627 31.937 30.300 0.017 0.000 1.123 293 R HN 0.446 nan 8.270 nan 0.000 0.455 294 S N 3.764 119.445 115.700 -0.032 0.000 2.439 294 S HA 0.507 4.977 4.470 -0.000 0.000 0.282 294 S C -0.025 174.559 174.600 -0.026 0.000 1.170 294 S CA -0.354 57.826 58.200 -0.034 0.000 1.054 294 S CB -0.252 62.931 63.200 -0.029 0.000 0.956 294 S HN 0.440 nan 8.310 nan 0.000 0.490 295 V N 2.883 122.780 119.914 -0.029 0.000 3.184 295 V HA 0.713 4.833 4.120 -0.000 0.000 0.308 295 V C -0.492 175.581 176.094 -0.035 0.000 1.243 295 V CA -1.079 61.203 62.300 -0.031 0.000 1.058 295 V CB 1.417 33.221 31.823 -0.033 0.000 1.183 295 V HN 0.723 nan 8.190 nan 0.000 0.471 296 K N 2.164 122.536 120.400 -0.046 0.000 2.419 296 K HA 0.329 4.649 4.320 -0.000 0.000 0.244 296 K C -0.035 176.525 176.600 -0.066 0.000 1.045 296 K CA -0.558 55.700 56.287 -0.047 0.000 1.004 296 K CB 0.063 32.535 32.500 -0.046 0.000 1.376 296 K HN 0.804 nan 8.250 nan 0.000 0.460 297 N N 5.365 124.036 118.700 -0.047 0.000 1.960 297 N HA -0.125 4.615 4.740 -0.000 0.000 0.295 297 N C -1.546 173.904 175.510 -0.100 0.000 1.364 297 N CA -0.644 52.378 53.050 -0.046 0.000 0.887 297 N CB 0.734 39.223 38.487 0.003 0.000 1.226 297 N HN 0.455 nan 8.380 nan 0.000 0.492 298 P HA -0.110 nan 4.420 nan 0.000 0.215 298 P C 0.884 177.971 177.300 -0.355 0.000 1.157 298 P CA 1.110 63.987 63.100 -0.372 0.000 0.856 298 P CB -0.062 31.269 31.700 -0.616 0.000 0.786 299 Y N 1.022 121.266 120.300 -0.094 0.000 2.207 299 Y HA -0.056 4.494 4.550 -0.000 0.000 0.287 299 Y C -0.684 175.227 175.900 0.017 0.000 1.156 299 Y CA 0.236 58.281 58.100 -0.092 0.000 1.182 299 Y CB -3.005 35.419 38.460 -0.060 0.000 0.979 299 Y HN 0.169 nan 8.280 nan 0.000 0.521 300 P HA -0.168 nan 4.420 nan 0.000 0.273 300 P C 1.214 178.609 177.300 0.159 0.000 1.237 300 P CA 0.386 63.572 63.100 0.143 0.000 0.813 300 P CB 0.705 32.459 31.700 0.089 0.000 0.930 301 I N -0.966 119.673 120.570 0.115 0.000 4.355 301 I HA -0.409 3.761 4.170 -0.000 0.000 0.106 301 I C 2.457 178.631 176.117 0.095 0.000 0.652 301 I CA 2.609 63.964 61.300 0.090 0.000 0.801 301 I CB -2.740 35.296 38.000 0.059 0.000 0.691 301 I HN 0.437 nan 8.210 nan 0.000 0.213 302 S N -0.475 115.282 115.700 0.095 0.000 2.383 302 S HA -0.152 4.318 4.470 -0.000 0.000 0.229 302 S C 1.917 176.552 174.600 0.059 0.000 1.030 302 S CA 1.541 59.779 58.200 0.062 0.000 1.002 302 S CB -0.435 62.799 63.200 0.056 0.000 0.829 302 S HN 0.380 nan 8.310 nan 0.000 0.467 303 F N 1.720 121.693 119.950 0.038 0.000 2.234 303 F HA 0.046 4.573 4.527 -0.000 0.000 0.299 303 F C 1.741 177.568 175.800 0.046 0.000 1.087 303 F CA 1.083 59.112 58.000 0.049 0.000 1.340 303 F CB -0.089 38.957 39.000 0.077 0.000 1.031 303 F HN 0.210 nan 8.300 nan 0.000 0.500 304 L N -1.524 119.806 121.223 0.178 0.000 2.179 304 L HA -0.159 4.181 4.340 -0.000 0.000 0.208 304 L C 2.331 179.219 176.870 0.031 0.000 1.096 304 L CA 0.094 54.997 54.840 0.105 0.000 0.779 304 L CB -0.869 41.245 42.059 0.091 0.000 0.922 304 L HN 0.113 nan 8.230 nan 0.000 0.443 305 L N 0.417 121.648 121.223 0.014 0.000 1.955 305 L HA -0.194 4.146 4.340 -0.000 0.000 0.213 305 L C 2.696 179.532 176.870 -0.057 0.000 1.072 305 L CA 2.041 56.871 54.840 -0.016 0.000 0.755 305 L CB -0.952 41.098 42.059 -0.015 0.000 0.888 305 L HN 0.235 nan 8.230 nan 0.000 0.432 306 S N -0.115 115.511 115.700 -0.123 0.000 2.359 306 S HA -0.266 4.204 4.470 -0.000 0.000 0.224 306 S C 1.560 176.076 174.600 -0.140 0.000 1.035 306 S CA 1.466 59.559 58.200 -0.179 0.000 1.018 306 S CB -0.576 62.413 63.200 -0.352 0.000 0.876 306 S HN 0.681 nan 8.310 nan 0.000 0.448 307 D N 1.550 121.874 120.400 -0.127 0.000 2.191 307 D HA -0.217 4.423 4.640 -0.000 0.000 0.190 307 D C 1.855 178.141 176.300 -0.023 0.000 1.007 307 D CA 1.792 55.769 54.000 -0.038 0.000 0.865 307 D CB -0.421 40.405 40.800 0.045 0.000 0.929 307 D HN 0.375 nan 8.370 nan 0.000 0.447 308 L N 0.203 121.414 121.223 -0.020 0.000 2.007 308 L HA 0.038 4.378 4.340 -0.000 0.000 0.205 308 L C 2.351 179.209 176.870 -0.021 0.000 1.073 308 L CA 1.522 56.355 54.840 -0.013 0.000 0.744 308 L CB -0.874 41.182 42.059 -0.006 0.000 0.898 308 L HN 0.234 nan 8.230 nan 0.000 0.435 309 I N 0.550 121.101 120.570 -0.032 0.000 2.399 309 I HA -0.314 3.856 4.170 -0.000 0.000 0.254 309 I C 2.063 178.161 176.117 -0.030 0.000 1.146 309 I CA 1.487 62.768 61.300 -0.031 0.000 1.412 309 I CB -0.982 36.996 38.000 -0.037 0.000 1.076 309 I HN 0.524 nan 8.210 nan 0.000 0.432 310 N N 1.077 119.755 118.700 -0.037 0.000 2.396 310 N HA -0.097 4.643 4.740 -0.000 0.000 0.180 310 N C 1.877 177.377 175.510 -0.017 0.000 1.028 310 N CA 0.826 53.858 53.050 -0.030 0.000 0.893 310 N CB 0.094 38.559 38.487 -0.037 0.000 0.967 310 N HN 0.450 nan 8.380 nan 0.000 0.440 311 R N 0.352 120.844 120.500 -0.014 0.000 2.161 311 R HA 0.103 4.443 4.340 -0.000 0.000 0.213 311 R C 2.261 178.557 176.300 -0.006 0.000 1.055 311 R CA 0.347 56.443 56.100 -0.007 0.000 0.996 311 R CB 0.019 30.317 30.300 -0.003 0.000 0.901 311 R HN 0.056 nan 8.270 nan 0.000 0.456 312 R N 1.433 121.928 120.500 -0.009 0.000 2.093 312 R HA -0.023 4.317 4.340 -0.000 0.000 0.224 312 R C 0.449 176.744 176.300 -0.008 0.000 1.101 312 R CA 1.587 57.682 56.100 -0.008 0.000 0.979 312 R CB -0.020 30.275 30.300 -0.009 0.000 0.877 312 R HN 0.237 nan 8.270 nan 0.000 0.441 313 T N -1.151 113.396 114.554 -0.011 0.000 2.910 313 T HA 0.369 4.719 4.350 -0.000 0.000 0.279 313 T C 0.031 174.726 174.700 -0.009 0.000 0.989 313 T CA -0.940 61.154 62.100 -0.010 0.000 0.968 313 T CB 1.678 70.539 68.868 -0.013 0.000 1.135 313 T HN -0.038 nan 8.240 nan 0.000 0.562 314 Q N 0.172 119.967 119.800 -0.007 0.000 2.180 314 Q HA 0.504 4.844 4.340 -0.000 0.000 0.241 314 Q C -0.716 175.280 176.000 -0.006 0.000 0.970 314 Q CA -0.673 55.127 55.803 -0.005 0.000 0.919 314 Q CB 1.060 29.796 28.738 -0.003 0.000 1.222 314 Q HN 0.590 nan 8.270 nan 0.000 0.482 315 R N -0.243 120.255 120.500 -0.004 0.000 2.338 315 R HA 0.527 4.867 4.340 -0.000 0.000 0.317 315 R C -0.742 175.557 176.300 -0.001 0.000 0.968 315 R CA -0.450 55.649 56.100 -0.003 0.000 0.849 315 R CB 1.064 31.364 30.300 -0.000 0.000 1.128 315 R HN 0.175 nan 8.270 nan 0.000 0.448 316 V N 2.128 122.041 119.914 -0.001 0.000 2.384 316 V HA 0.166 4.286 4.120 -0.000 0.000 0.287 316 V C -0.294 175.800 176.094 0.001 0.000 1.020 316 V CA -0.811 61.489 62.300 -0.000 0.000 0.850 316 V CB 1.621 33.443 31.823 -0.001 0.000 0.987 316 V HN 0.745 nan 8.190 nan 0.000 0.436 317 D N 4.125 124.526 120.400 0.002 0.000 2.402 317 D HA 0.505 5.145 4.640 -0.000 0.000 0.235 317 D C 0.436 176.737 176.300 0.002 0.000 1.226 317 D CA 0.261 54.263 54.000 0.003 0.000 0.918 317 D CB 0.463 41.265 40.800 0.003 0.000 1.043 317 D HN 0.708 nan 8.370 nan 0.000 0.506 318 G N 2.479 111.280 108.800 0.002 0.000 3.013 318 G HA2 0.315 4.275 3.960 -0.000 0.000 0.278 318 G HA3 0.315 4.275 3.960 -0.000 0.000 0.278 318 G C -0.670 174.231 174.900 0.002 0.000 1.353 318 G CA -0.792 44.309 45.100 0.002 0.000 1.043 318 G HN 0.486 nan 8.290 nan 0.000 0.523 319 Q N 0.043 119.844 119.800 0.002 0.000 2.395 319 Q HA 0.158 4.498 4.340 -0.000 0.000 0.271 319 Q C -2.148 173.853 176.000 0.002 0.000 1.026 319 Q CA -1.013 54.791 55.803 0.001 0.000 0.900 319 Q CB 0.435 29.174 28.738 0.001 0.000 1.266 319 Q HN 0.153 nan 8.270 nan 0.000 0.430 320 P HA -0.070 nan 4.420 nan 0.000 0.254 320 P C -0.428 176.873 177.300 0.002 0.000 1.186 320 P CA 0.616 63.717 63.100 0.002 0.000 0.868 320 P CB 0.294 31.994 31.700 0.000 0.000 0.856 321 M N 3.557 123.158 119.600 0.002 0.000 2.549 321 M HA 0.325 4.805 4.480 -0.000 0.000 0.273 321 M C 0.134 176.436 176.300 0.003 0.000 1.213 321 M CA -0.133 55.169 55.300 0.003 0.000 0.976 321 M CB -0.551 32.051 32.600 0.003 0.000 1.457 321 M HN 0.304 nan 8.290 nan 0.000 0.485 322 I N -1.488 119.084 120.570 0.003 0.000 2.908 322 I HA 0.591 4.761 4.170 -0.000 0.000 0.300 322 I C 0.591 176.709 176.117 0.002 0.000 1.385 322 I CA -0.151 61.151 61.300 0.003 0.000 1.004 322 I CB 2.115 40.118 38.000 0.006 0.000 1.309 322 I HN 0.469 nan 8.210 nan 0.000 0.449 323 G N 4.396 113.196 108.800 0.001 0.000 2.528 323 G HA2 -0.331 3.629 3.960 -0.000 0.000 0.262 323 G HA3 -0.331 3.629 3.960 -0.000 0.000 0.262 323 G C 0.403 175.300 174.900 -0.005 0.000 1.200 323 G CA 0.481 45.581 45.100 -0.001 0.000 0.951 323 G HN 0.568 nan 8.290 nan 0.000 0.566 324 M N 0.815 120.411 119.600 -0.008 0.000 2.213 324 M HA 0.089 4.569 4.480 -0.000 0.000 0.263 324 M C 2.292 178.586 176.300 -0.011 0.000 1.062 324 M CA 2.672 57.965 55.300 -0.012 0.000 1.105 324 M CB -0.339 32.252 32.600 -0.014 0.000 1.385 324 M HN 0.547 nan 8.290 nan 0.000 0.417 325 S N -1.583 114.112 115.700 -0.007 0.000 2.602 325 S HA 0.200 4.670 4.470 -0.000 0.000 0.240 325 S C 0.549 175.146 174.600 -0.005 0.000 0.992 325 S CA -0.327 57.869 58.200 -0.007 0.000 0.971 325 S CB -0.163 63.034 63.200 -0.006 0.000 0.855 325 S HN 0.388 nan 8.310 nan 0.000 0.481 326 S N 2.237 117.935 115.700 -0.004 0.000 2.626 326 S HA -0.035 4.435 4.470 -0.000 0.000 0.303 326 S C 0.888 175.487 174.600 -0.002 0.000 1.256 326 S CA 0.025 58.224 58.200 -0.002 0.000 1.069 326 S CB 0.258 63.457 63.200 -0.001 0.000 0.807 326 S HN 0.505 nan 8.310 nan 0.000 0.500 327 Q N 3.090 122.890 119.800 -0.000 0.000 2.225 327 Q HA 0.198 4.538 4.340 -0.000 0.000 0.222 327 Q C -0.647 175.355 176.000 0.002 0.000 0.887 327 Q CA -0.144 55.659 55.803 0.000 0.000 0.958 327 Q CB 0.388 29.126 28.738 0.000 0.000 1.058 327 Q HN 0.421 nan 8.270 nan 0.000 0.459 328 V N 1.731 121.647 119.914 0.002 0.000 2.328 328 V HA 0.059 4.179 4.120 -0.000 0.000 0.278 328 V C 0.810 176.906 176.094 0.004 0.000 1.021 328 V CA -0.130 62.173 62.300 0.005 0.000 0.838 328 V CB 1.304 33.130 31.823 0.005 0.000 0.999 328 V HN 0.339 nan 8.190 nan 0.000 0.447 329 E N 3.415 123.618 120.200 0.006 0.000 2.170 329 E HA 0.098 4.448 4.350 -0.000 0.000 0.191 329 E C 0.518 177.122 176.600 0.008 0.000 0.981 329 E CA 0.387 56.790 56.400 0.006 0.000 0.830 329 E CB 0.988 30.692 29.700 0.007 0.000 0.775 329 E HN 0.761 nan 8.360 nan 0.000 0.470 330 E N -0.072 120.134 120.200 0.011 0.000 2.388 330 E HA 0.282 4.632 4.350 -0.000 0.000 0.282 330 E C -1.987 174.620 176.600 0.012 0.000 1.026 330 E CA -0.381 56.025 56.400 0.011 0.000 0.820 330 E CB 2.267 31.976 29.700 0.015 0.000 1.226 330 E HN -0.159 nan 8.360 nan 0.000 0.432 331 V N 3.247 123.163 119.914 0.003 0.000 2.638 331 V HA 0.600 4.720 4.120 -0.000 0.000 0.306 331 V C -0.492 175.583 176.094 -0.031 0.000 1.052 331 V CA -0.700 61.599 62.300 -0.002 0.000 0.885 331 V CB 1.856 33.676 31.823 -0.005 0.000 0.999 331 V HN 0.608 nan 8.190 nan 0.000 0.424 332 R N 2.512 122.987 120.500 -0.041 0.000 2.740 332 R HA 0.893 5.233 4.340 -0.000 0.000 0.282 332 R C -1.620 174.543 176.300 -0.229 0.000 0.969 332 R CA -0.722 55.276 56.100 -0.170 0.000 0.918 332 R CB 2.613 32.826 30.300 -0.145 0.000 1.175 332 R HN 0.513 nan 8.270 nan 0.000 0.464 333 V N 2.993 122.660 119.914 -0.412 0.000 2.638 333 V HA 0.448 4.568 4.120 -0.000 0.000 0.306 333 V C -1.326 174.504 176.094 -0.440 0.000 1.052 333 V CA -0.931 61.205 62.300 -0.273 0.000 0.885 333 V CB 1.563 33.309 31.823 -0.130 0.000 0.999 333 V HN 0.622 nan 8.190 nan 0.000 0.424 334 Y N 1.643 121.947 120.300 0.005 0.000 2.468 334 Y HA 0.566 5.116 4.550 -0.000 0.000 0.342 334 Y C 0.871 176.772 175.900 0.003 0.000 1.021 334 Y CA -0.564 57.538 58.100 0.004 0.000 1.079 334 Y CB 2.622 41.084 38.460 0.003 0.000 1.226 334 Y HN 0.675 nan 8.280 nan 0.000 0.460 335 E N 0.139 120.435 120.200 0.159 0.000 2.949 335 E HA 0.068 4.418 4.350 -0.000 0.000 0.182 335 E C -0.200 176.447 176.600 0.079 0.000 1.154 335 E CA 0.103 56.559 56.400 0.092 0.000 1.205 335 E CB 0.522 30.251 29.700 0.048 0.000 1.865 335 E HN 0.736 nan 8.360 nan 0.000 0.516 336 D N 0.156 120.595 120.400 0.065 0.000 2.387 336 D HA 0.153 4.793 4.640 -0.000 0.000 0.264 336 D C 0.219 176.549 176.300 0.050 0.000 1.216 336 D CA 0.394 54.422 54.000 0.046 0.000 1.138 336 D CB 0.229 41.047 40.800 0.030 0.000 1.176 336 D HN 0.215 nan 8.370 nan 0.000 0.522 337 T N -2.182 112.392 114.554 0.034 0.000 2.906 337 T HA 0.671 5.021 4.350 -0.000 0.000 0.295 337 T C -0.657 174.060 174.700 0.028 0.000 1.075 337 T CA -0.867 61.249 62.100 0.027 0.000 1.005 337 T CB 2.934 71.809 68.868 0.011 0.000 1.136 337 T HN 0.300 nan 8.240 nan 0.000 0.498 338 E N -0.115 120.102 120.200 0.028 0.000 2.408 338 E HA 0.324 4.674 4.350 -0.000 0.000 0.275 338 E C -1.046 175.564 176.600 0.017 0.000 0.935 338 E CA -0.787 55.627 56.400 0.025 0.000 0.775 338 E CB 1.870 31.593 29.700 0.038 0.000 1.277 338 E HN 0.733 nan 8.360 nan 0.000 0.455 339 E N 1.681 121.888 120.200 0.012 0.000 2.392 339 E HA 0.045 4.395 4.350 -0.000 0.000 0.264 339 E C -0.119 176.487 176.600 0.011 0.000 1.024 339 E CA -0.343 56.062 56.400 0.009 0.000 0.903 339 E CB 0.632 30.335 29.700 0.006 0.000 0.963 339 E HN 0.290 nan 8.360 nan 0.000 0.432 340 L N 5.088 126.316 121.223 0.008 0.000 2.700 340 L HA 0.050 4.390 4.340 -0.000 0.000 0.272 340 L C -2.272 174.605 176.870 0.011 0.000 1.176 340 L CA -0.772 54.074 54.840 0.010 0.000 0.961 340 L CB -0.477 41.585 42.059 0.005 0.000 1.249 340 L HN 0.289 nan 8.230 nan 0.000 0.487 341 P HA 0.198 nan 4.420 nan 0.000 0.267 341 P C 0.718 178.027 177.300 0.014 0.000 1.205 341 P CA 0.207 63.317 63.100 0.017 0.000 0.765 341 P CB 1.071 32.786 31.700 0.025 0.000 0.828 342 G N 2.076 110.883 108.800 0.011 0.000 2.394 342 G HA2 -0.115 3.845 3.960 -0.000 0.000 0.215 342 G HA3 -0.115 3.845 3.960 -0.000 0.000 0.215 342 G C 0.231 175.138 174.900 0.012 0.000 1.165 342 G CA 0.416 45.522 45.100 0.009 0.000 0.784 342 G HN 0.510 nan 8.290 nan 0.000 0.535 343 D N 0.118 120.526 120.400 0.013 0.000 2.454 343 D HA 0.331 4.971 4.640 -0.000 0.000 0.225 343 D C -1.581 174.731 176.300 0.021 0.000 1.081 343 D CA -1.902 52.107 54.000 0.015 0.000 0.864 343 D CB 1.844 42.652 40.800 0.012 0.000 1.040 343 D HN -0.061 nan 8.370 nan 0.000 0.517 344 P HA -0.086 nan 4.420 nan 0.000 0.218 344 P C -0.224 177.098 177.300 0.037 0.000 1.146 344 P CA 0.946 64.066 63.100 0.034 0.000 0.813 344 P CB 0.316 32.035 31.700 0.032 0.000 0.778 345 D N 0.303 120.722 120.400 0.031 0.000 2.557 345 D HA 0.094 4.734 4.640 -0.000 0.000 0.236 345 D C 0.229 176.546 176.300 0.028 0.000 1.154 345 D CA -0.080 53.940 54.000 0.033 0.000 0.985 345 D CB -0.026 40.794 40.800 0.033 0.000 1.010 345 D HN 0.048 nan 8.370 nan 0.000 0.516 346 M N 1.552 121.167 119.600 0.026 0.000 2.694 346 M HA -0.082 4.398 4.480 -0.000 0.000 0.421 346 M C 0.720 177.030 176.300 0.017 0.000 1.751 346 M CA 0.514 55.824 55.300 0.016 0.000 1.081 346 M CB -0.887 31.718 32.600 0.009 0.000 2.117 346 M HN 0.259 nan 8.290 nan 0.000 0.489 347 I N 4.222 124.799 120.570 0.012 0.000 2.680 347 I HA -0.134 4.036 4.170 -0.000 0.000 0.286 347 I C 1.324 177.440 176.117 -0.001 0.000 1.144 347 I CA 0.224 61.533 61.300 0.015 0.000 1.370 347 I CB 0.303 38.306 38.000 0.006 0.000 1.420 347 I HN 0.608 nan 8.210 nan 0.000 0.540 348 R N 5.665 126.173 120.500 0.014 0.000 2.062 348 R HA 0.131 4.471 4.340 -0.000 0.000 0.218 348 R C -0.417 175.809 176.300 -0.124 0.000 1.161 348 R CA 1.176 57.248 56.100 -0.047 0.000 0.994 348 R CB -0.264 30.035 30.300 -0.002 0.000 0.888 348 R HN 0.426 nan 8.270 nan 0.000 0.442 349 Y N -0.028 120.257 120.300 -0.025 0.000 2.354 349 Y HA 0.232 4.782 4.550 -0.000 0.000 0.322 349 Y C 1.363 177.220 175.900 -0.070 0.000 1.253 349 Y CA -0.397 57.677 58.100 -0.043 0.000 1.272 349 Y CB 0.852 39.290 38.460 -0.036 0.000 1.255 349 Y HN -0.059 nan 8.280 nan 0.000 0.500 350 I N -0.057 120.544 120.570 0.051 0.000 3.812 350 I HA 0.059 4.229 4.170 -0.000 0.000 0.320 350 I C -0.574 175.485 176.117 -0.098 0.000 1.276 350 I CA 0.233 61.518 61.300 -0.025 0.000 1.164 350 I CB -0.298 37.681 38.000 -0.035 0.000 1.009 350 I HN 0.542 nan 8.210 nan 0.000 0.431 351 D N 1.545 121.834 120.400 -0.185 0.000 2.846 351 D HA -0.171 4.469 4.640 -0.000 0.000 0.231 351 D C 0.087 176.037 176.300 -0.583 0.000 1.102 351 D CA 0.567 54.294 54.000 -0.454 0.000 0.744 351 D CB -1.207 39.429 40.800 -0.274 0.000 1.092 351 D HN 0.603 nan 8.370 nan 0.000 0.437 352 E N -0.210 119.688 120.200 -0.503 0.000 2.046 352 E HA 0.327 4.677 4.350 -0.000 0.000 0.279 352 E C 0.019 176.429 176.600 -0.316 0.000 0.989 352 E CA -0.328 55.874 56.400 -0.331 0.000 0.798 352 E CB 0.484 30.108 29.700 -0.126 0.000 1.086 352 E HN -0.065 nan 8.360 nan 0.000 0.399 353 F N 1.249 121.197 119.950 -0.004 0.000 2.362 353 F HA 0.314 4.841 4.527 -0.000 0.000 0.264 353 F C 1.664 177.459 175.800 -0.008 0.000 0.905 353 F CA 0.133 58.126 58.000 -0.012 0.000 1.142 353 F CB 0.154 39.145 39.000 -0.016 0.000 1.250 353 F HN 0.490 nan 8.300 nan 0.000 0.771 354 G N 0.469 109.390 108.800 0.203 0.000 4.864 354 G HA2 0.476 4.436 3.960 -0.000 0.000 0.280 354 G HA3 0.476 4.436 3.960 -0.000 0.000 0.280 354 G C -0.442 174.494 174.900 0.060 0.000 1.239 354 G CA 0.026 45.189 45.100 0.105 0.000 0.951 354 G HN 0.123 nan 8.290 nan 0.000 0.583 355 Q N 0.000 119.819 119.800 0.032 0.000 2.315 355 Q HA 0.000 4.340 4.340 -0.000 0.000 0.214 355 Q CA 0.000 55.807 55.803 0.007 0.000 1.022 355 Q CB 0.000 28.726 28.738 -0.019 0.000 1.108 355 Q HN 0.000 nan 8.270 nan 0.000 0.481