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 3h9a_1_A DATA FIRST_RESID 2 DATA SEQUENCE KTKEDXQELY FPTPKLIEWE NGVRQYSTVR GDTEVLXSYV PPHTNVEPHQ DATA SEQUENCE HKEVQIGXVV SGELXXTVGD VTRKXTALES AYIAPPHVPH GARNDTDQEV DATA SEQUENCE IAIDIKRLKA DETYTSPEDY FLDIFKTRDL LPGXEVTFFV EDWVEIXLAK DATA SEQUENCE IPGNGGEXPF HKHRNEQIGI CIGGGYDXTV EGCTVEXKFG TAYFCEPRED DATA SEQUENCE HGAINRSEKE SKSINIFFPP RYNR 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 2 K HA 0.000 nan 4.320 nan 0.000 0.191 2 K C 0.000 176.620 176.600 0.033 0.000 0.988 2 K CA 0.000 56.304 56.287 0.029 0.000 0.838 2 K CB 0.000 32.528 32.500 0.047 0.000 1.064 3 T N 0.857 115.422 114.554 0.018 0.000 2.726 3 T HA 0.093 4.441 4.350 -0.004 0.000 0.294 3 T C 1.302 176.022 174.700 0.034 0.000 1.013 3 T CA 0.185 62.298 62.100 0.022 0.000 0.996 3 T CB 0.733 69.608 68.868 0.011 0.000 1.016 3 T HN 0.514 nan 8.240 nan 0.000 0.529 4 K N 0.715 121.138 120.400 0.039 0.000 2.001 4 K HA -0.057 4.260 4.320 -0.004 0.000 0.208 4 K C 2.317 178.947 176.600 0.051 0.000 1.048 4 K CA 1.768 58.088 56.287 0.055 0.000 0.932 4 K CB -0.194 32.333 32.500 0.046 0.000 0.715 4 K HN 0.682 nan 8.250 nan 0.000 0.437 5 E N 0.895 121.113 120.200 0.030 0.000 2.150 5 E HA -0.124 4.224 4.350 -0.004 0.000 0.193 5 E C 0.318 176.918 176.600 -0.001 0.000 0.985 5 E CA 0.675 57.088 56.400 0.022 0.000 0.814 5 E CB -0.780 28.927 29.700 0.013 0.000 0.752 5 E HN 0.220 nan 8.360 nan 0.000 0.466 9 E N 1.454 121.637 120.200 -0.027 0.000 2.204 9 E HA -0.001 4.347 4.350 -0.004 0.000 0.194 9 E C 2.056 178.571 176.600 -0.142 0.000 0.989 9 E CA 1.112 57.479 56.400 -0.056 0.000 0.824 9 E CB 0.261 29.923 29.700 -0.065 0.000 0.756 9 E HN 0.297 nan 8.360 nan 0.000 0.477 10 L N -0.384 120.662 121.223 -0.296 0.000 2.034 10 L HA -0.149 4.189 4.340 -0.004 0.000 0.203 10 L C 2.113 178.824 176.870 -0.265 0.000 1.074 10 L CA 1.095 55.694 54.840 -0.401 0.000 0.748 10 L CB -0.230 41.367 42.059 -0.770 0.000 0.905 10 L HN 0.176 nan 8.230 nan 0.000 0.439 11 Y N -1.728 118.506 120.300 -0.111 0.000 2.397 11 Y HA 0.048 4.596 4.550 -0.004 0.000 0.292 11 Y C 0.682 176.335 175.900 -0.412 0.000 1.115 11 Y CA -0.245 57.666 58.100 -0.315 0.000 1.208 11 Y CB -0.232 37.886 38.460 -0.570 0.000 1.046 11 Y HN -0.019 nan 8.280 nan 0.000 0.552 12 F N 1.961 122.078 119.950 0.278 0.000 2.523 12 F HA 0.431 4.956 4.527 -0.004 0.000 0.322 12 F C -2.608 173.280 175.800 0.146 0.000 1.361 12 F CA -3.415 54.728 58.000 0.238 0.000 1.151 12 F CB 0.147 39.254 39.000 0.178 0.000 1.391 12 F HN -0.194 nan 8.300 nan 0.000 0.566 13 P HA 0.055 nan 4.420 nan 0.000 0.269 13 P C 0.087 177.466 177.300 0.131 0.000 1.209 13 P CA 0.005 63.163 63.100 0.096 0.000 0.776 13 P CB 0.772 32.439 31.700 -0.054 0.000 0.876 14 T N 4.965 119.570 114.554 0.085 0.000 2.834 14 T HA 0.224 4.571 4.350 -0.004 0.000 0.298 14 T C -1.690 173.066 174.700 0.093 0.000 0.966 14 T CA -0.551 61.602 62.100 0.088 0.000 1.141 14 T CB -0.528 68.376 68.868 0.060 0.000 0.905 14 T HN 0.420 nan 8.240 nan 0.000 0.535 15 P HA 0.346 nan 4.420 nan 0.000 0.274 15 P C -0.670 176.712 177.300 0.137 0.000 1.246 15 P CA -0.633 62.563 63.100 0.161 0.000 0.795 15 P CB 0.964 32.809 31.700 0.242 0.000 1.006 16 K N 0.534 121.002 120.400 0.114 0.000 2.259 16 K HA 0.525 4.843 4.320 -0.004 0.000 0.249 16 K C -0.672 175.937 176.600 0.015 0.000 0.942 16 K CA -1.063 55.258 56.287 0.057 0.000 0.816 16 K CB 1.563 34.073 32.500 0.017 0.000 1.155 16 K HN 0.266 nan 8.250 nan 0.000 0.428 17 L N 3.564 124.751 121.223 -0.061 0.000 2.264 17 L HA 0.450 4.788 4.340 -0.004 0.000 0.289 17 L C -1.134 175.640 176.870 -0.159 0.000 1.044 17 L CA -0.046 54.654 54.840 -0.233 0.000 0.807 17 L CB 0.470 42.371 42.059 -0.262 0.000 1.192 17 L HN 0.521 nan 8.230 nan 0.000 0.425 18 I N 4.871 125.354 120.570 -0.145 0.000 2.404 18 I HA 0.414 4.582 4.170 -0.004 0.000 0.293 18 I C -0.308 175.788 176.117 -0.035 0.000 0.992 18 I CA -0.505 60.737 61.300 -0.096 0.000 1.149 18 I CB 1.487 39.460 38.000 -0.044 0.000 1.315 18 I HN 0.582 nan 8.210 nan 0.000 0.446 19 E N 5.273 125.424 120.200 -0.083 0.000 2.199 19 E HA 0.316 4.664 4.350 -0.004 0.000 0.265 19 E C -1.691 174.904 176.600 -0.008 0.000 0.882 19 E CA -0.704 55.717 56.400 0.034 0.000 0.759 19 E CB 2.084 31.783 29.700 -0.001 0.000 1.148 19 E HN 0.334 nan 8.360 nan 0.000 0.412 20 W N 1.319 122.604 121.300 -0.024 0.000 2.516 20 W HA 0.221 4.878 4.660 -0.004 0.000 0.343 20 W C 1.596 178.107 176.519 -0.012 0.000 1.094 20 W CA -0.605 56.729 57.345 -0.018 0.000 1.250 20 W CB 0.447 29.897 29.460 -0.017 0.000 1.308 20 W HN 0.668 nan 8.180 nan 0.000 0.588 21 E N 1.470 121.800 120.200 0.216 0.000 2.085 21 E HA -0.338 4.010 4.350 -0.004 0.000 0.194 21 E C 1.639 178.312 176.600 0.123 0.000 0.994 21 E CA 1.998 58.474 56.400 0.126 0.000 0.801 21 E CB -0.107 29.648 29.700 0.092 0.000 0.743 21 E HN 0.545 nan 8.360 nan 0.000 0.453 22 N N -0.073 118.716 118.700 0.148 0.000 2.519 22 N HA -0.086 4.652 4.740 -0.004 0.000 0.186 22 N C 1.318 176.869 175.510 0.069 0.000 1.062 22 N CA 1.592 54.691 53.050 0.081 0.000 0.910 22 N CB -0.059 38.450 38.487 0.036 0.000 0.958 22 N HN 0.381 nan 8.380 nan 0.000 0.445 23 G N -1.523 107.340 108.800 0.104 0.000 2.218 23 G HA2 -0.240 3.718 3.960 -0.004 0.000 0.216 23 G HA3 -0.240 3.718 3.960 -0.004 0.000 0.216 23 G C -0.217 174.739 174.900 0.094 0.000 0.994 23 G CA 0.026 45.178 45.100 0.086 0.000 0.637 23 G HN 0.329 nan 8.290 nan 0.000 0.505 24 V N 1.806 121.765 119.914 0.074 0.000 2.694 24 V HA 0.355 4.473 4.120 -0.004 0.000 0.306 24 V C 0.985 177.187 176.094 0.180 0.000 1.054 24 V CA 0.594 62.920 62.300 0.042 0.000 1.161 24 V CB 0.866 32.555 31.823 -0.224 0.000 0.916 24 V HN 0.433 nan 8.190 nan 0.000 0.490 25 R N 4.123 124.730 120.500 0.178 0.000 2.534 25 R HA 0.602 4.939 4.340 -0.004 0.000 0.301 25 R C -0.918 175.504 176.300 0.205 0.000 0.961 25 R CA -0.614 55.581 56.100 0.159 0.000 0.871 25 R CB 2.000 32.330 30.300 0.049 0.000 1.170 25 R HN 0.710 nan 8.270 nan 0.000 0.446 26 Q N 2.119 121.992 119.800 0.121 0.000 2.375 26 Q HA 0.349 4.687 4.340 -0.004 0.000 0.271 26 Q C -1.402 174.564 176.000 -0.056 0.000 1.074 26 Q CA -0.802 55.095 55.803 0.156 0.000 0.808 26 Q CB 2.632 31.521 28.738 0.251 0.000 1.327 26 Q HN 0.487 nan 8.270 nan 0.000 0.441 27 Y N 0.592 121.016 120.300 0.206 0.000 2.335 27 Y HA 0.345 4.894 4.550 -0.001 0.000 0.339 27 Y C 0.155 176.133 175.900 0.130 0.000 0.987 27 Y CA -0.400 57.794 58.100 0.157 0.000 1.140 27 Y CB 1.965 40.528 38.460 0.172 0.000 1.173 27 Y HN 0.424 nan 8.280 nan 0.000 0.486 28 S N 3.049 118.873 115.700 0.207 0.000 2.498 28 S HA 0.635 5.103 4.470 -0.004 0.000 0.317 28 S C -0.500 174.188 174.600 0.147 0.000 1.090 28 S CA -0.540 57.752 58.200 0.154 0.000 1.089 28 S CB 0.365 63.623 63.200 0.096 0.000 0.997 28 S HN 0.710 nan 8.310 nan 0.000 0.470 29 T N 1.374 116.031 114.554 0.173 0.000 2.841 29 T HA 0.778 5.126 4.350 -0.004 0.000 0.283 29 T C -0.838 173.915 174.700 0.088 0.000 1.000 29 T CA -0.666 61.535 62.100 0.168 0.000 0.977 29 T CB 1.325 70.385 68.868 0.320 0.000 0.979 29 T HN 0.438 nan 8.240 nan 0.000 0.446 30 V N 2.812 122.624 119.914 -0.169 0.000 2.709 30 V HA 0.748 4.866 4.120 -0.004 0.000 0.308 30 V C -0.318 175.362 176.094 -0.690 0.000 1.062 30 V CA -0.983 61.113 62.300 -0.340 0.000 0.901 30 V CB 2.089 33.810 31.823 -0.170 0.000 1.003 30 V HN 1.039 nan 8.190 nan 0.000 0.425 31 R N 2.302 122.299 120.500 -0.839 0.000 2.510 31 R HA 0.566 4.903 4.340 -0.004 0.000 0.294 31 R C 0.755 176.884 176.300 -0.286 0.000 1.056 31 R CA 0.528 56.269 56.100 -0.599 0.000 0.918 31 R CB 1.573 31.416 30.300 -0.761 0.000 1.187 31 R HN 1.104 nan 8.270 nan 0.000 0.437 32 G N 3.809 112.500 108.800 -0.182 0.000 2.692 32 G HA2 -0.400 3.558 3.960 -0.004 0.000 0.339 32 G HA3 -0.400 3.558 3.960 -0.004 0.000 0.339 32 G C 0.305 175.151 174.900 -0.089 0.000 1.226 32 G CA 0.816 45.853 45.100 -0.105 0.000 0.979 32 G HN 0.716 nan 8.290 nan 0.000 0.549 33 D N 1.642 122.003 120.400 -0.064 0.000 2.340 33 D HA 0.250 4.888 4.640 -0.004 0.000 0.220 33 D C 0.671 176.933 176.300 -0.063 0.000 1.039 33 D CA 1.152 55.117 54.000 -0.059 0.000 0.866 33 D CB 0.189 40.961 40.800 -0.047 0.000 0.913 33 D HN 0.322 nan 8.370 nan 0.000 0.523 34 T N 0.210 114.740 114.554 -0.039 0.000 2.881 34 T HA 0.328 4.676 4.350 -0.004 0.000 0.290 34 T C -0.527 174.227 174.700 0.090 0.000 1.000 34 T CA -0.735 61.380 62.100 0.025 0.000 0.978 34 T CB 2.889 71.816 68.868 0.099 0.000 0.997 34 T HN -0.114 nan 8.240 nan 0.000 0.443 35 E N 2.306 122.559 120.200 0.089 0.000 2.187 35 E HA 0.601 4.949 4.350 -0.004 0.000 0.268 35 E C -1.399 175.299 176.600 0.163 0.000 0.896 35 E CA -0.733 55.736 56.400 0.116 0.000 0.766 35 E CB 1.341 31.062 29.700 0.035 0.000 1.142 35 E HN 0.319 nan 8.360 nan 0.000 0.408 36 V N 5.836 125.894 119.914 0.238 0.000 2.417 36 V HA 0.419 4.537 4.120 -0.004 0.000 0.291 36 V C -0.120 176.049 176.094 0.125 0.000 1.024 36 V CA -0.466 61.914 62.300 0.133 0.000 0.861 36 V CB 1.130 32.990 31.823 0.062 0.000 0.985 36 V HN 0.645 nan 8.190 nan 0.000 0.436 40 Y N 1.129 121.496 120.300 0.112 0.000 2.402 40 Y HA 0.522 5.069 4.550 -0.004 0.000 0.332 40 Y C -0.173 175.751 175.900 0.040 0.000 0.960 40 Y CA -0.825 57.332 58.100 0.096 0.000 1.228 40 Y CB 1.224 39.764 38.460 0.135 0.000 1.120 40 Y HN 0.400 nan 8.280 nan 0.000 0.491 41 V N 6.525 126.500 119.914 0.102 0.000 2.347 41 V HA 0.339 4.457 4.120 -0.004 0.000 0.280 41 V C -2.231 173.889 176.094 0.043 0.000 1.021 41 V CA -2.405 59.918 62.300 0.038 0.000 0.847 41 V CB 1.143 32.955 31.823 -0.018 0.000 0.990 41 V HN 0.539 nan 8.190 nan 0.000 0.444 42 P HA 0.210 nan 4.420 nan 0.000 0.271 42 P C -2.604 174.695 177.300 -0.001 0.000 1.233 42 P CA -1.255 61.869 63.100 0.039 0.000 0.789 42 P CB -0.174 31.555 31.700 0.048 0.000 0.951 43 P HA -0.089 nan 4.420 nan 0.000 0.267 43 P C -0.258 177.002 177.300 -0.066 0.000 1.201 43 P CA 0.795 63.815 63.100 -0.134 0.000 0.775 43 P CB -0.314 31.345 31.700 -0.069 0.000 0.854 44 H N -1.383 117.692 119.070 0.008 0.000 2.415 44 H HA -0.143 4.412 4.556 -0.003 0.000 0.323 44 H C -0.478 174.850 175.328 -0.001 0.000 1.035 44 H CA 0.839 56.889 56.048 0.003 0.000 1.098 44 H CB -2.218 27.546 29.762 0.005 0.000 1.575 44 H HN 0.300 nan 8.280 nan 0.000 0.387 45 T N 2.225 116.807 114.554 0.048 0.000 2.881 45 T HA 0.241 4.589 4.350 -0.004 0.000 0.290 45 T C 0.491 175.186 174.700 -0.009 0.000 1.000 45 T CA -0.961 61.152 62.100 0.022 0.000 0.978 45 T CB 1.727 70.598 68.868 0.006 0.000 0.997 45 T HN 0.248 nan 8.240 nan 0.000 0.443 46 N N 1.545 120.236 118.700 -0.015 0.000 2.518 46 N HA 0.432 5.170 4.740 -0.004 0.000 0.283 46 N C -0.751 174.710 175.510 -0.082 0.000 1.119 46 N CA -0.364 52.663 53.050 -0.038 0.000 0.983 46 N CB 1.598 40.070 38.487 -0.026 0.000 1.139 46 N HN 0.278 nan 8.380 nan 0.000 0.465 47 V N 1.722 121.568 119.914 -0.113 0.000 2.334 47 V HA 0.125 4.243 4.120 -0.004 0.000 0.281 47 V C 0.296 176.287 176.094 -0.171 0.000 1.016 47 V CA -0.772 61.413 62.300 -0.191 0.000 0.832 47 V CB 1.096 32.774 31.823 -0.241 0.000 0.999 47 V HN 0.523 nan 8.190 nan 0.000 0.439 48 E N 6.680 126.785 120.200 -0.158 0.000 2.452 48 E HA 0.166 4.514 4.350 -0.004 0.000 0.261 48 E C -2.335 174.185 176.600 -0.133 0.000 0.987 48 E CA -1.095 55.242 56.400 -0.105 0.000 0.926 48 E CB 0.440 30.106 29.700 -0.057 0.000 0.934 48 E HN 0.426 nan 8.360 nan 0.000 0.452 49 P HA 0.037 nan 4.420 nan 0.000 0.265 49 P C -1.015 176.267 177.300 -0.030 0.000 1.187 49 P CA 0.741 63.789 63.100 -0.087 0.000 0.766 49 P CB 0.237 31.905 31.700 -0.054 0.000 0.820 50 H N -0.194 118.692 119.070 -0.306 0.000 2.905 50 H HA 0.703 5.257 4.556 -0.004 0.000 0.280 50 H C -1.494 173.583 175.328 -0.419 0.000 1.445 50 H CA -1.085 54.811 56.048 -0.253 0.000 1.165 50 H CB 1.407 31.092 29.762 -0.128 0.000 1.857 50 H HN 0.442 nan 8.280 nan 0.000 0.567 51 Q N 0.310 119.753 119.800 -0.595 0.000 2.472 51 Q HA 0.495 4.833 4.340 -0.004 0.000 0.281 51 Q C -1.889 173.800 176.000 -0.519 0.000 0.997 51 Q CA -1.069 54.361 55.803 -0.621 0.000 0.828 51 Q CB 2.937 31.531 28.738 -0.240 0.000 1.443 51 Q HN 0.924 nan 8.270 nan 0.000 0.390 52 H N -1.209 117.718 119.070 -0.239 0.000 2.990 52 H HA 0.339 4.892 4.556 -0.004 0.000 0.336 52 H C -0.228 174.894 175.328 -0.344 0.000 1.306 52 H CA -0.865 55.059 56.048 -0.207 0.000 1.118 52 H CB 0.881 30.532 29.762 -0.185 0.000 1.856 52 H HN 0.779 nan 8.280 nan 0.000 0.538 53 K N -0.111 120.200 120.400 -0.148 0.000 2.211 53 K HA -0.025 4.293 4.320 -0.004 0.000 0.203 53 K C -0.437 176.019 176.600 -0.240 0.000 1.050 53 K CA 1.092 57.146 56.287 -0.389 0.000 0.945 53 K CB -0.046 32.415 32.500 -0.065 0.000 0.732 53 K HN 0.486 nan 8.250 nan 0.000 0.451 54 E N 1.718 121.883 120.200 -0.059 0.000 2.383 54 E HA 0.081 4.429 4.350 -0.004 0.000 0.264 54 E C -0.645 175.885 176.600 -0.116 0.000 1.050 54 E CA -0.243 56.086 56.400 -0.118 0.000 0.896 54 E CB 1.484 31.085 29.700 -0.166 0.000 0.982 54 E HN 0.077 nan 8.360 nan 0.000 0.424 55 V N 2.520 122.192 119.914 -0.404 0.000 2.924 55 V HA 0.101 4.219 4.120 -0.004 0.000 0.305 55 V C -0.498 175.502 176.094 -0.158 0.000 1.073 55 V CA 0.163 62.220 62.300 -0.405 0.000 1.098 55 V CB 1.319 32.583 31.823 -0.932 0.000 1.000 55 V HN 0.718 nan 8.190 nan 0.000 0.484 56 Q N 4.669 124.427 119.800 -0.070 0.000 2.285 56 Q HA 0.566 4.904 4.340 -0.004 0.000 0.269 56 Q C -1.597 174.329 176.000 -0.123 0.000 1.030 56 Q CA -0.626 55.157 55.803 -0.035 0.000 0.788 56 Q CB 1.824 30.590 28.738 0.048 0.000 1.266 56 Q HN 0.783 nan 8.270 nan 0.000 0.438 57 I N 2.724 123.201 120.570 -0.155 0.000 2.377 57 I HA 0.711 4.879 4.170 -0.004 0.000 0.293 57 I C 0.425 176.224 176.117 -0.531 0.000 0.987 57 I CA -0.656 60.436 61.300 -0.346 0.000 1.185 57 I CB 1.916 39.816 38.000 -0.166 0.000 1.341 57 I HN 0.706 nan 8.210 nan 0.000 0.455 61 V N 1.836 121.747 119.914 -0.005 0.000 2.825 61 V HA 0.255 4.373 4.120 -0.004 0.000 0.246 61 V C 0.824 176.950 176.094 0.053 0.000 1.068 61 V CA 1.600 63.913 62.300 0.023 0.000 1.088 61 V CB 1.176 33.016 31.823 0.029 0.000 0.733 61 V HN 0.795 nan 8.190 nan 0.000 0.468 62 S N -1.485 114.236 115.700 0.035 0.000 2.546 62 S HA 0.617 5.085 4.470 -0.004 0.000 0.272 62 S C -0.191 174.416 174.600 0.012 0.000 1.140 62 S CA 0.253 58.472 58.200 0.032 0.000 0.920 62 S CB 1.276 64.499 63.200 0.038 0.000 1.083 62 S HN 1.163 nan 8.310 nan 0.000 0.476 63 G N 2.949 111.756 108.800 0.012 0.000 2.615 63 G HA2 -0.065 3.893 3.960 -0.004 0.000 0.218 63 G HA3 -0.065 3.893 3.960 -0.004 0.000 0.218 63 G C -0.756 174.146 174.900 0.005 0.000 1.339 63 G CA 0.117 45.218 45.100 0.003 0.000 0.884 63 G HN 0.927 nan 8.290 nan 0.000 0.559 64 E N -0.984 119.214 120.200 -0.004 0.000 2.275 64 E HA 0.661 5.009 4.350 -0.004 0.000 0.270 64 E C -1.023 175.574 176.600 -0.005 0.000 0.882 64 E CA -0.864 55.536 56.400 0.000 0.000 0.758 64 E CB 1.723 31.420 29.700 -0.004 0.000 1.195 64 E HN 0.816 nan 8.360 nan 0.000 0.419 69 V N 2.808 122.690 119.914 -0.054 0.000 2.483 69 V HA 0.825 4.943 4.120 -0.004 0.000 0.297 69 V C 1.132 177.066 176.094 -0.267 0.000 1.027 69 V CA 0.430 62.557 62.300 -0.289 0.000 0.855 69 V CB 0.919 32.393 31.823 -0.582 0.000 0.995 69 V HN 1.424 nan 8.190 nan 0.000 0.424 70 G N 5.220 113.864 108.800 -0.259 0.000 2.629 70 G HA2 -0.313 3.645 3.960 -0.004 0.000 0.313 70 G HA3 -0.313 3.645 3.960 -0.004 0.000 0.313 70 G C 0.291 175.226 174.900 0.058 0.000 1.217 70 G CA 0.869 45.938 45.100 -0.052 0.000 0.994 70 G HN 1.127 nan 8.290 nan 0.000 0.549 71 D N -0.323 120.169 120.400 0.154 0.000 2.538 71 D HA 0.408 5.046 4.640 -0.004 0.000 0.231 71 D C 0.312 176.700 176.300 0.147 0.000 1.229 71 D CA -0.001 54.071 54.000 0.119 0.000 0.828 71 D CB 0.358 41.218 40.800 0.100 0.000 1.035 71 D HN 0.551 nan 8.370 nan 0.000 0.495 72 V N 0.942 120.991 119.914 0.225 0.000 2.333 72 V HA 0.361 4.479 4.120 -0.004 0.000 0.274 72 V C 0.207 176.427 176.094 0.209 0.000 1.028 72 V CA -0.293 62.153 62.300 0.244 0.000 0.851 72 V CB 1.323 33.395 31.823 0.414 0.000 1.000 72 V HN 0.113 nan 8.190 nan 0.000 0.456 73 T N 5.706 120.313 114.554 0.089 0.000 2.829 73 T HA 0.693 5.041 4.350 -0.004 0.000 0.282 73 T C -0.260 174.382 174.700 -0.096 0.000 0.990 73 T CA -0.504 61.613 62.100 0.028 0.000 1.028 73 T CB 1.222 70.097 68.868 0.013 0.000 0.951 73 T HN 0.565 nan 8.240 nan 0.000 0.460 74 R N 1.913 122.293 120.500 -0.200 0.000 2.548 74 R HA 0.405 4.743 4.340 -0.004 0.000 0.280 74 R C -0.654 175.494 176.300 -0.254 0.000 1.061 74 R CA -0.763 55.085 56.100 -0.419 0.000 0.915 74 R CB 1.237 30.784 30.300 -1.254 0.000 1.210 74 R HN 0.585 nan 8.270 nan 0.000 0.442 78 A N 2.807 125.653 122.820 0.043 0.000 2.573 78 A HA 0.436 4.753 4.320 -0.004 0.000 0.250 78 A C 1.453 179.072 177.584 0.059 0.000 1.049 78 A CA 0.627 52.690 52.037 0.043 0.000 0.767 78 A CB -0.937 18.086 19.000 0.039 0.000 0.965 78 A HN 1.356 nan 8.150 nan 0.000 0.514 79 L N 0.350 121.603 121.223 0.051 0.000 4.625 79 L HA -0.272 4.066 4.340 -0.004 0.000 0.428 79 L C 1.044 178.029 176.870 0.193 0.000 1.129 79 L CA 1.479 56.367 54.840 0.080 0.000 0.978 79 L CB -1.727 40.382 42.059 0.082 0.000 2.043 79 L HN 0.913 nan 8.230 nan 0.000 0.847 80 E N -0.870 119.437 120.200 0.178 0.000 2.526 80 E HA 0.204 4.551 4.350 -0.004 0.000 0.208 80 E C 0.120 176.928 176.600 0.346 0.000 0.997 80 E CA 0.408 56.968 56.400 0.267 0.000 0.961 80 E CB 0.759 30.550 29.700 0.151 0.000 1.030 80 E HN 0.488 nan 8.360 nan 0.000 0.483 81 S N 0.073 115.895 115.700 0.203 0.000 2.556 81 S HA 0.792 5.259 4.470 -0.004 0.000 0.271 81 S C -0.903 173.628 174.600 -0.116 0.000 1.135 81 S CA -0.988 57.322 58.200 0.183 0.000 0.858 81 S CB 2.136 65.469 63.200 0.222 0.000 1.114 81 S HN 0.142 nan 8.310 nan 0.000 0.468 82 A N 1.047 123.806 122.820 -0.102 0.000 2.515 82 A HA 0.932 5.250 4.320 -0.004 0.000 0.296 82 A C -1.625 175.968 177.584 0.015 0.000 1.094 82 A CA -0.929 50.986 52.037 -0.204 0.000 0.718 82 A CB 1.143 19.828 19.000 -0.525 0.000 1.307 82 A HN 1.304 nan 8.150 nan 0.000 0.408 83 Y N -1.032 119.156 120.300 -0.187 0.000 2.570 83 Y HA 0.871 5.419 4.550 -0.004 0.000 0.345 83 Y C -1.086 174.684 175.900 -0.218 0.000 1.014 83 Y CA -1.606 56.265 58.100 -0.381 0.000 1.063 83 Y CB 1.212 39.109 38.460 -0.937 0.000 1.272 83 Y HN 0.496 nan 8.280 nan 0.000 0.477 84 I N 2.568 123.141 120.570 0.006 0.000 2.436 84 I HA 0.653 4.820 4.170 -0.004 0.000 0.289 84 I C -0.739 175.475 176.117 0.161 0.000 1.010 84 I CA -1.285 60.055 61.300 0.067 0.000 1.098 84 I CB 2.063 40.195 38.000 0.221 0.000 1.266 84 I HN 0.909 nan 8.210 nan 0.000 0.434 85 A N 8.285 131.139 122.820 0.056 0.000 2.322 85 A HA 0.695 5.013 4.320 -0.004 0.000 0.327 85 A C -2.555 174.980 177.584 -0.081 0.000 1.394 85 A CA -1.585 50.379 52.037 -0.122 0.000 0.921 85 A CB -0.071 18.685 19.000 -0.405 0.000 1.153 85 A HN 0.318 nan 8.150 nan 0.000 0.523 86 P HA 0.155 nan 4.420 nan 0.000 0.270 86 P C -2.559 174.699 177.300 -0.070 0.000 1.227 86 P CA -0.807 62.309 63.100 0.026 0.000 0.788 86 P CB -0.307 31.469 31.700 0.127 0.000 0.926 87 P HA -0.135 nan 4.420 nan 0.000 0.261 87 P C 0.124 177.309 177.300 -0.191 0.000 1.173 87 P CA 1.340 64.280 63.100 -0.268 0.000 0.760 87 P CB -0.340 31.244 31.700 -0.193 0.000 0.783 88 H N -1.832 117.193 119.070 -0.075 0.000 3.882 88 H HA -0.140 4.414 4.556 -0.003 0.000 0.165 88 H C 0.001 175.283 175.328 -0.076 0.000 0.896 88 H CA 0.479 56.482 56.048 -0.075 0.000 1.243 88 H CB -2.035 27.708 29.762 -0.032 0.000 0.958 88 H HN 0.197 nan 8.280 nan 0.000 0.400 89 V N 4.229 124.139 119.914 -0.005 0.000 2.470 89 V HA 0.132 4.250 4.120 -0.004 0.000 0.276 89 V C -1.651 174.435 176.094 -0.013 0.000 1.040 89 V CA -0.777 61.505 62.300 -0.030 0.000 1.008 89 V CB 1.043 32.804 31.823 -0.104 0.000 0.990 89 V HN -0.014 nan 8.190 nan 0.000 0.477 90 P HA 0.244 nan 4.420 nan 0.000 0.271 90 P C -0.750 176.543 177.300 -0.012 0.000 1.216 90 P CA 0.277 63.341 63.100 -0.061 0.000 0.776 90 P CB 0.391 32.059 31.700 -0.054 0.000 0.881 91 H N 0.132 119.145 119.070 -0.096 0.000 3.079 91 H HA 0.785 5.339 4.556 -0.004 0.000 0.356 91 H C -0.887 174.421 175.328 -0.033 0.000 1.221 91 H CA -1.062 54.917 56.048 -0.115 0.000 1.185 91 H CB 1.297 30.951 29.762 -0.180 0.000 1.882 91 H HN 0.629 nan 8.280 nan 0.000 0.543 92 G N -0.304 108.471 108.800 -0.043 0.000 2.606 92 G HA2 0.738 4.696 3.960 -0.004 0.000 0.300 92 G HA3 0.738 4.696 3.960 -0.004 0.000 0.300 92 G C -1.861 173.001 174.900 -0.062 0.000 1.360 92 G CA -0.267 44.782 45.100 -0.086 0.000 0.783 92 G HN 1.001 nan 8.290 nan 0.000 0.484 93 A N -0.723 122.054 122.820 -0.071 0.000 2.581 93 A HA 0.933 5.251 4.320 -0.004 0.000 0.290 93 A C -1.046 176.510 177.584 -0.047 0.000 1.119 93 A CA -0.539 51.469 52.037 -0.049 0.000 0.670 93 A CB 1.929 20.905 19.000 -0.039 0.000 1.280 93 A HN 1.139 nan 8.150 nan 0.000 0.425 94 R N 0.940 121.422 120.500 -0.030 0.000 2.538 94 R HA 0.375 4.713 4.340 -0.004 0.000 0.292 94 R C -1.486 174.801 176.300 -0.023 0.000 1.008 94 R CA -0.627 55.459 56.100 -0.025 0.000 0.896 94 R CB 1.258 31.553 30.300 -0.010 0.000 1.187 94 R HN 0.743 nan 8.270 nan 0.000 0.440 95 N N 2.828 121.509 118.700 -0.031 0.000 2.415 95 N HA -0.015 4.723 4.740 -0.004 0.000 0.250 95 N C -0.583 174.892 175.510 -0.059 0.000 1.127 95 N CA 0.131 53.153 53.050 -0.047 0.000 0.945 95 N CB 1.206 39.659 38.487 -0.057 0.000 1.196 95 N HN 0.630 nan 8.380 nan 0.000 0.499 96 D N 1.498 121.871 120.400 -0.045 0.000 2.336 96 D HA 0.038 4.676 4.640 -0.004 0.000 0.228 96 D C 0.109 176.371 176.300 -0.063 0.000 1.120 96 D CA 0.106 54.102 54.000 -0.008 0.000 0.839 96 D CB 0.278 41.089 40.800 0.019 0.000 0.932 96 D HN 0.610 nan 8.370 nan 0.000 0.509 97 T N -3.799 110.627 114.554 -0.213 0.000 2.938 97 T HA 0.274 4.622 4.350 -0.004 0.000 0.285 97 T C 0.737 175.090 174.700 -0.580 0.000 1.028 97 T CA -0.754 61.198 62.100 -0.248 0.000 1.005 97 T CB 1.481 70.274 68.868 -0.125 0.000 1.157 97 T HN -0.284 nan 8.240 nan 0.000 0.550 98 D N 0.564 120.793 120.400 -0.285 0.000 2.363 98 D HA 0.085 4.722 4.640 -0.004 0.000 0.226 98 D C 0.337 176.570 176.300 -0.111 0.000 1.020 98 D CA 0.637 54.540 54.000 -0.160 0.000 0.892 98 D CB 0.282 41.115 40.800 0.055 0.000 0.900 98 D HN 0.423 nan 8.370 nan 0.000 0.531 99 Q N 0.277 120.005 119.800 -0.120 0.000 2.387 99 Q HA 0.241 4.579 4.340 -0.004 0.000 0.273 99 Q C -0.104 175.866 176.000 -0.050 0.000 1.089 99 Q CA -0.572 55.198 55.803 -0.054 0.000 0.824 99 Q CB 2.103 30.824 28.738 -0.028 0.000 1.367 99 Q HN 0.144 nan 8.270 nan 0.000 0.443 100 E N 0.947 121.143 120.200 -0.005 0.000 2.392 100 E HA 0.203 4.551 4.350 -0.004 0.000 0.264 100 E C -0.960 175.649 176.600 0.015 0.000 1.024 100 E CA -0.211 56.204 56.400 0.024 0.000 0.903 100 E CB 0.813 30.564 29.700 0.084 0.000 0.963 100 E HN 0.231 nan 8.360 nan 0.000 0.432 101 V N 6.160 126.078 119.914 0.008 0.000 2.427 101 V HA 0.306 4.424 4.120 -0.004 0.000 0.286 101 V C 0.182 176.251 176.094 -0.043 0.000 1.034 101 V CA -0.532 61.761 62.300 -0.012 0.000 0.893 101 V CB 1.313 33.126 31.823 -0.017 0.000 0.982 101 V HN 0.598 nan 8.190 nan 0.000 0.452 102 I N 4.362 124.884 120.570 -0.080 0.000 2.339 102 I HA 0.752 4.920 4.170 -0.004 0.000 0.290 102 I C 0.239 176.286 176.117 -0.117 0.000 0.994 102 I CA -0.213 60.961 61.300 -0.209 0.000 1.191 102 I CB 1.586 39.473 38.000 -0.188 0.000 1.343 102 I HN 0.710 nan 8.210 nan 0.000 0.458 103 A N 6.480 129.224 122.820 -0.128 0.000 2.479 103 A HA 0.896 5.214 4.320 -0.004 0.000 0.296 103 A C -1.372 176.171 177.584 -0.068 0.000 1.121 103 A CA -0.519 51.480 52.037 -0.063 0.000 0.743 103 A CB 1.785 20.776 19.000 -0.016 0.000 1.323 103 A HN 0.549 nan 8.150 nan 0.000 0.415 104 I N 0.940 121.473 120.570 -0.061 0.000 2.498 104 I HA 0.440 4.607 4.170 -0.004 0.000 0.290 104 I C -1.348 174.730 176.117 -0.065 0.000 1.032 104 I CA -0.006 61.252 61.300 -0.070 0.000 1.073 104 I CB 2.050 39.983 38.000 -0.111 0.000 1.251 104 I HN 0.560 nan 8.210 nan 0.000 0.426 105 D N 6.777 127.157 120.400 -0.033 0.000 2.481 105 D HA 0.522 5.159 4.640 -0.004 0.000 0.244 105 D C -0.940 175.344 176.300 -0.028 0.000 1.057 105 D CA -0.175 53.803 54.000 -0.037 0.000 0.848 105 D CB 2.567 43.389 40.800 0.037 0.000 1.388 105 D HN 0.055 nan 8.370 nan 0.000 0.475 106 I N 1.434 121.978 120.570 -0.043 0.000 2.378 106 I HA 0.250 4.418 4.170 -0.004 0.000 0.291 106 I C 0.138 176.259 176.117 0.007 0.000 0.992 106 I CA -0.629 60.675 61.300 0.006 0.000 1.154 106 I CB 1.494 39.523 38.000 0.049 0.000 1.315 106 I HN 0.088 nan 8.210 nan 0.000 0.448 107 K N 6.510 126.910 120.400 0.000 0.000 2.292 107 K HA 0.787 5.105 4.320 -0.004 0.000 0.257 107 K C -0.786 175.763 176.600 -0.085 0.000 0.940 107 K CA -0.751 55.504 56.287 -0.053 0.000 0.811 107 K CB 1.500 33.947 32.500 -0.088 0.000 1.120 107 K HN 0.659 nan 8.250 nan 0.000 0.428 108 R N 3.915 124.318 120.500 -0.161 0.000 2.643 108 R HA 0.510 4.848 4.340 -0.004 0.000 0.269 108 R C -2.225 173.912 176.300 -0.272 0.000 1.037 108 R CA -0.842 55.141 56.100 -0.195 0.000 0.894 108 R CB 1.223 31.397 30.300 -0.210 0.000 1.238 108 R HN 0.495 nan 8.270 nan 0.000 0.459 109 L N 3.408 124.543 121.223 -0.146 0.000 2.611 109 L HA 0.473 4.811 4.340 -0.004 0.000 0.263 109 L C -1.826 175.054 176.870 0.017 0.000 0.969 109 L CA -0.163 54.644 54.840 -0.055 0.000 0.894 109 L CB 1.422 43.444 42.059 -0.062 0.000 1.229 109 L HN 0.725 nan 8.230 nan 0.000 0.416 110 K N 3.795 124.254 120.400 0.099 0.000 2.426 110 K HA 0.931 5.249 4.320 -0.004 0.000 0.251 110 K C -0.554 176.058 176.600 0.021 0.000 0.941 110 K CA -0.384 55.925 56.287 0.037 0.000 0.808 110 K CB 2.132 34.638 32.500 0.009 0.000 1.265 110 K HN 0.720 nan 8.250 nan 0.000 0.432 111 A N 2.541 125.360 122.820 -0.001 0.000 2.507 111 A HA 0.124 4.442 4.320 -0.004 0.000 0.235 111 A C -0.208 177.350 177.584 -0.043 0.000 1.070 111 A CA 0.923 52.948 52.037 -0.019 0.000 0.768 111 A CB -0.129 18.864 19.000 -0.011 0.000 1.011 111 A HN 1.027 nan 8.150 nan 0.000 0.502 112 D N -0.169 120.192 120.400 -0.065 0.000 2.870 112 D HA -0.115 4.522 4.640 -0.004 0.000 0.228 112 D C -0.244 175.976 176.300 -0.133 0.000 1.147 112 D CA 1.799 55.752 54.000 -0.077 0.000 0.757 112 D CB -1.107 39.671 40.800 -0.036 0.000 1.091 112 D HN 0.803 nan 8.370 nan 0.000 0.429 113 E N -0.287 119.759 120.200 -0.255 0.000 2.210 113 E HA 0.426 4.773 4.350 -0.004 0.000 0.266 113 E C -0.472 175.656 176.600 -0.786 0.000 0.883 113 E CA -0.484 55.613 56.400 -0.505 0.000 0.761 113 E CB 1.771 31.099 29.700 -0.621 0.000 1.156 113 E HN -0.150 nan 8.360 nan 0.000 0.412 114 T N 2.543 116.682 114.554 -0.692 0.000 2.758 114 T HA 0.277 4.625 4.350 -0.004 0.000 0.285 114 T C -0.843 173.332 174.700 -0.875 0.000 0.981 114 T CA -0.430 61.307 62.100 -0.604 0.000 0.965 114 T CB 0.068 68.777 68.868 -0.266 0.000 0.927 114 T HN 0.270 nan 8.240 nan 0.000 0.448 115 Y N 3.159 123.131 120.300 -0.547 0.000 2.676 115 Y HA 0.340 4.887 4.550 -0.004 0.000 0.338 115 Y C 1.581 177.301 175.900 -0.299 0.000 1.057 115 Y CA -1.034 56.545 58.100 -0.867 0.000 1.314 115 Y CB 0.079 38.086 38.460 -0.756 0.000 1.164 115 Y HN 0.600 nan 8.280 nan 0.000 0.509 116 T N -1.050 113.526 114.554 0.037 0.000 2.912 116 T HA 0.804 5.152 4.350 -0.004 0.000 0.280 116 T C 0.115 175.085 174.700 0.450 0.000 0.989 116 T CA -0.750 61.502 62.100 0.253 0.000 0.995 116 T CB 1.818 70.814 68.868 0.214 0.000 1.077 116 T HN 0.492 nan 8.240 nan 0.000 0.531 117 S N -0.617 115.260 115.700 0.294 0.000 2.596 117 S HA 0.705 5.173 4.470 -0.004 0.000 0.270 117 S C -3.293 171.389 174.600 0.137 0.000 1.155 117 S CA -1.376 56.983 58.200 0.265 0.000 0.827 117 S CB 0.635 64.028 63.200 0.323 0.000 1.130 117 S HN 0.603 nan 8.310 nan 0.000 0.467 118 P HA 0.224 nan 4.420 nan 0.000 0.269 118 P C 0.621 177.875 177.300 -0.076 0.000 1.217 118 P CA -0.127 62.999 63.100 0.044 0.000 0.783 118 P CB 0.292 32.044 31.700 0.087 0.000 0.898 119 E N 0.665 120.812 120.200 -0.088 0.000 2.160 119 E HA -0.216 4.132 4.350 -0.004 0.000 0.195 119 E C 0.437 176.809 176.600 -0.380 0.000 0.991 119 E CA 1.363 57.653 56.400 -0.183 0.000 0.810 119 E CB -0.008 29.640 29.700 -0.087 0.000 0.742 119 E HN 0.537 nan 8.360 nan 0.000 0.466 120 D N -2.351 117.912 120.400 -0.229 0.000 2.402 120 D HA -0.027 4.611 4.640 -0.004 0.000 0.216 120 D C -0.074 176.261 176.300 0.058 0.000 1.128 120 D CA -0.281 53.627 54.000 -0.154 0.000 0.833 120 D CB -0.354 40.489 40.800 0.073 0.000 0.971 120 D HN 0.308 nan 8.370 nan 0.000 0.503 121 Y N -1.943 118.450 120.300 0.155 0.000 3.296 121 Y HA -0.298 4.250 4.550 -0.004 0.000 0.436 121 Y C 0.058 175.935 175.900 -0.039 0.000 1.303 121 Y CA 0.612 58.732 58.100 0.033 0.000 2.243 121 Y CB -1.744 36.663 38.460 -0.088 0.000 0.885 121 Y HN 0.007 nan 8.280 nan 0.000 0.475 122 F N 2.115 122.217 119.950 0.253 0.000 2.385 122 F HA 0.518 5.041 4.527 -0.005 0.000 0.336 122 F C 0.327 176.233 175.800 0.177 0.000 1.100 122 F CA -0.852 57.280 58.000 0.221 0.000 1.116 122 F CB 0.840 39.950 39.000 0.184 0.000 1.166 122 F HN -0.271 nan 8.300 nan 0.000 0.511 123 L N 2.709 124.135 121.223 0.339 0.000 2.307 123 L HA 0.390 4.728 4.340 -0.004 0.000 0.284 123 L C -0.539 176.586 176.870 0.425 0.000 1.023 123 L CA -0.528 54.505 54.840 0.322 0.000 0.810 123 L CB 1.307 43.539 42.059 0.288 0.000 1.231 123 L HN 0.612 nan 8.230 nan 0.000 0.423 124 D N 1.585 122.200 120.400 0.358 0.000 2.387 124 D HA 0.434 5.072 4.640 -0.004 0.000 0.255 124 D C 0.371 176.805 176.300 0.223 0.000 1.081 124 D CA -0.546 53.652 54.000 0.330 0.000 0.994 124 D CB 1.441 42.356 40.800 0.191 0.000 1.127 124 D HN 0.309 nan 8.370 nan 0.000 0.513 125 I N 1.990 122.565 120.570 0.008 0.000 2.821 125 I HA -0.122 4.046 4.170 -0.004 0.000 0.294 125 I C 0.685 176.722 176.117 -0.132 0.000 1.210 125 I CA 0.425 61.490 61.300 -0.391 0.000 1.430 125 I CB 0.227 38.064 38.000 -0.271 0.000 1.356 125 I HN 0.484 nan 8.210 nan 0.000 0.563 126 F N 6.525 126.314 119.950 -0.268 0.000 2.219 126 F HA 0.073 4.597 4.527 -0.004 0.000 0.294 126 F C 0.939 176.693 175.800 -0.077 0.000 1.086 126 F CA 0.638 58.574 58.000 -0.106 0.000 1.330 126 F CB 0.397 39.362 39.000 -0.058 0.000 1.047 126 F HN 0.430 nan 8.300 nan 0.000 0.495 127 K N -0.113 120.222 120.400 -0.108 0.000 2.610 127 K HA 0.278 4.596 4.320 -0.004 0.000 0.267 127 K C -1.777 174.818 176.600 -0.008 0.000 0.943 127 K CA -0.406 55.797 56.287 -0.141 0.000 0.862 127 K CB 1.436 33.836 32.500 -0.167 0.000 1.376 127 K HN -0.111 nan 8.250 nan 0.000 0.412 128 T N 4.065 118.583 114.554 -0.060 0.000 2.812 128 T HA 0.788 5.136 4.350 -0.004 0.000 0.282 128 T C -1.117 173.560 174.700 -0.038 0.000 0.990 128 T CA -0.791 61.272 62.100 -0.061 0.000 0.960 128 T CB 0.786 69.603 68.868 -0.085 0.000 0.948 128 T HN 0.716 nan 8.240 nan 0.000 0.438 129 R N 0.793 121.274 120.500 -0.032 0.000 2.728 129 R HA 0.574 4.912 4.340 -0.004 0.000 0.274 129 R C -2.048 174.222 176.300 -0.049 0.000 1.030 129 R CA -1.055 55.029 56.100 -0.025 0.000 0.876 129 R CB 0.701 31.008 30.300 0.011 0.000 1.259 129 R HN 0.228 nan 8.270 nan 0.000 0.468 130 D N 1.295 121.668 120.400 -0.045 0.000 2.348 130 D HA 0.096 4.734 4.640 -0.004 0.000 0.253 130 D C 0.502 176.765 176.300 -0.061 0.000 1.161 130 D CA -0.300 53.666 54.000 -0.056 0.000 0.876 130 D CB 1.693 42.466 40.800 -0.044 0.000 1.160 130 D HN 0.431 nan 8.370 nan 0.000 0.459 131 L N 3.648 124.816 121.223 -0.091 0.000 2.102 131 L HA 0.192 4.529 4.340 -0.004 0.000 0.202 131 L C 0.036 176.860 176.870 -0.076 0.000 1.076 131 L CA 1.493 56.263 54.840 -0.117 0.000 0.761 131 L CB 0.030 41.981 42.059 -0.179 0.000 0.921 131 L HN 0.330 nan 8.230 nan 0.000 0.444 132 L N -0.503 120.685 121.223 -0.059 0.000 2.333 132 L HA 0.462 4.799 4.340 -0.004 0.000 0.263 132 L C -2.186 174.664 176.870 -0.034 0.000 1.014 132 L CA -2.164 52.653 54.840 -0.037 0.000 0.820 132 L CB 1.341 43.383 42.059 -0.027 0.000 1.352 132 L HN -0.176 nan 8.230 nan 0.000 0.421 133 P HA 0.135 nan 4.420 nan 0.000 0.260 133 P C 0.192 177.477 177.300 -0.025 0.000 1.172 133 P CA 0.801 63.888 63.100 -0.023 0.000 0.760 133 P CB 0.212 31.903 31.700 -0.016 0.000 0.773 137 V N 0.354 120.156 119.914 -0.187 0.000 2.960 137 V HA 0.874 4.992 4.120 -0.004 0.000 0.315 137 V C -0.507 175.372 176.094 -0.358 0.000 1.087 137 V CA -0.438 61.675 62.300 -0.313 0.000 0.982 137 V CB 1.958 33.483 31.823 -0.498 0.000 1.039 137 V HN 0.614 nan 8.190 nan 0.000 0.437 138 T N 3.086 117.395 114.554 -0.409 0.000 2.879 138 T HA 0.674 5.022 4.350 -0.004 0.000 0.290 138 T C -1.022 173.426 174.700 -0.421 0.000 0.993 138 T CA 0.046 61.945 62.100 -0.336 0.000 0.975 138 T CB 1.032 69.791 68.868 -0.182 0.000 0.981 138 T HN 0.528 nan 8.240 nan 0.000 0.439 139 F N 2.377 122.233 119.950 -0.158 0.000 2.421 139 F HA 0.675 5.204 4.527 0.004 0.000 0.337 139 F C -0.322 175.303 175.800 -0.291 0.000 1.105 139 F CA -0.961 56.996 58.000 -0.071 0.000 1.049 139 F CB 1.138 40.173 39.000 0.058 0.000 1.139 139 F HN 0.468 nan 8.300 nan 0.000 0.479 140 F N 2.195 122.284 119.950 0.231 0.000 2.507 140 F HA 0.676 5.199 4.527 -0.007 0.000 0.325 140 F C -0.712 175.102 175.800 0.023 0.000 1.116 140 F CA -1.149 56.925 58.000 0.123 0.000 0.930 140 F CB 1.777 40.806 39.000 0.048 0.000 1.146 140 F HN -0.022 nan 8.300 nan 0.000 0.447 141 V N 2.831 122.787 119.914 0.070 0.000 2.531 141 V HA 0.495 4.613 4.120 -0.004 0.000 0.301 141 V C -0.443 175.555 176.094 -0.159 0.000 1.034 141 V CA -0.648 61.568 62.300 -0.141 0.000 0.865 141 V CB 1.678 33.245 31.823 -0.426 0.000 0.995 141 V HN 0.675 nan 8.190 nan 0.000 0.424 142 E N 1.571 121.639 120.200 -0.221 0.000 2.404 142 E HA 0.376 4.723 4.350 -0.004 0.000 0.264 142 E C 0.019 176.515 176.600 -0.173 0.000 0.946 142 E CA -0.612 55.670 56.400 -0.197 0.000 0.806 142 E CB 1.984 31.516 29.700 -0.280 0.000 1.334 142 E HN 0.643 nan 8.360 nan 0.000 0.429 143 D N 0.373 120.767 120.400 -0.010 0.000 2.149 143 D HA -0.165 4.473 4.640 -0.004 0.000 0.198 143 D C 1.493 177.863 176.300 0.117 0.000 0.990 143 D CA 1.351 55.395 54.000 0.074 0.000 0.839 143 D CB 0.038 40.949 40.800 0.185 0.000 0.948 143 D HN 0.548 nan 8.370 nan 0.000 0.460 144 W N 0.031 121.358 121.300 0.045 0.000 2.998 144 W HA 0.469 5.129 4.660 -0.001 0.000 0.336 144 W C -0.167 176.450 176.519 0.163 0.000 1.112 144 W CA -0.273 57.128 57.345 0.093 0.000 1.682 144 W CB -0.005 29.511 29.460 0.092 0.000 1.065 144 W HN -0.249 nan 8.180 nan 0.000 0.570 145 V N 1.689 121.220 119.914 -0.638 0.000 2.888 145 V HA 0.521 4.638 4.120 -0.004 0.000 0.309 145 V C -1.367 174.467 176.094 -0.433 0.000 1.114 145 V CA -0.644 61.256 62.300 -0.667 0.000 0.940 145 V CB 2.587 33.704 31.823 -1.177 0.000 1.021 145 V HN 0.094 nan 8.190 nan 0.000 0.426 146 E N 5.477 125.510 120.200 -0.279 0.000 2.244 146 E HA 0.572 4.919 4.350 -0.004 0.000 0.260 146 E C -1.167 175.480 176.600 0.078 0.000 0.884 146 E CA -0.570 55.810 56.400 -0.034 0.000 0.777 146 E CB 1.646 31.389 29.700 0.072 0.000 1.197 146 E HN 0.722 nan 8.360 nan 0.000 0.416 150 A N 2.140 124.917 122.820 -0.073 0.000 2.393 150 A HA 0.871 5.189 4.320 -0.004 0.000 0.306 150 A C -0.918 176.613 177.584 -0.089 0.000 1.050 150 A CA -0.701 51.278 52.037 -0.096 0.000 0.724 150 A CB 1.468 20.420 19.000 -0.079 0.000 1.248 150 A HN 0.543 nan 8.150 nan 0.000 0.424 151 K N 2.433 122.779 120.400 -0.091 0.000 2.293 151 K HA 0.519 4.837 4.320 -0.004 0.000 0.267 151 K C -1.205 175.335 176.600 -0.100 0.000 1.010 151 K CA -0.022 56.217 56.287 -0.081 0.000 0.875 151 K CB 1.503 33.971 32.500 -0.054 0.000 1.106 151 K HN 0.625 nan 8.250 nan 0.000 0.450 152 I N 5.720 126.208 120.570 -0.137 0.000 2.307 152 I HA 0.219 4.387 4.170 -0.004 0.000 0.289 152 I C -2.196 173.870 176.117 -0.086 0.000 1.021 152 I CA -2.576 58.641 61.300 -0.139 0.000 1.224 152 I CB 1.260 39.109 38.000 -0.251 0.000 1.376 152 I HN 0.249 nan 8.210 nan 0.000 0.470 153 P HA 0.057 nan 4.420 nan 0.000 0.269 153 P C 0.399 177.691 177.300 -0.014 0.000 1.215 153 P CA -0.076 63.008 63.100 -0.027 0.000 0.780 153 P CB 0.608 32.295 31.700 -0.021 0.000 0.898 154 G N 1.232 110.032 108.800 0.001 0.000 2.525 154 G HA2 0.024 3.982 3.960 -0.004 0.000 0.276 154 G HA3 0.024 3.982 3.960 -0.004 0.000 0.276 154 G C 0.007 174.914 174.900 0.011 0.000 1.388 154 G CA -0.480 44.629 45.100 0.015 0.000 1.050 154 G HN 0.666 nan 8.290 nan 0.000 0.520 155 N N -0.849 117.860 118.700 0.015 0.000 2.721 155 N HA -0.223 4.515 4.740 -0.004 0.000 0.249 155 N C 1.182 176.699 175.510 0.011 0.000 1.072 155 N CA 1.974 55.032 53.050 0.012 0.000 0.710 155 N CB -1.254 37.238 38.487 0.008 0.000 0.993 155 N HN 1.903 nan 8.380 nan 0.000 0.547 156 G N -2.218 106.591 108.800 0.016 0.000 2.179 156 G HA2 -0.144 3.813 3.960 -0.004 0.000 0.220 156 G HA3 -0.144 3.813 3.960 -0.004 0.000 0.220 156 G C 0.488 175.396 174.900 0.013 0.000 0.990 156 G CA 0.404 45.513 45.100 0.016 0.000 0.646 156 G HN 0.892 nan 8.290 nan 0.000 0.517 157 G N 0.099 108.902 108.800 0.005 0.000 2.224 157 G HA2 0.416 4.374 3.960 -0.004 0.000 0.239 157 G HA3 0.416 4.374 3.960 -0.004 0.000 0.239 157 G C 0.006 174.907 174.900 0.001 0.000 1.240 157 G CA 1.290 46.385 45.100 -0.007 0.000 0.896 157 G HN 0.883 nan 8.290 nan 0.000 0.496 161 F N 4.050 124.038 119.950 0.063 0.000 2.541 161 F HA 0.344 4.867 4.527 -0.006 0.000 0.378 161 F C 0.872 176.673 175.800 0.002 0.000 1.068 161 F CA 0.962 58.952 58.000 -0.016 0.000 1.199 161 F CB 0.378 39.361 39.000 -0.028 0.000 1.091 161 F HN 0.311 nan 8.300 nan 0.000 0.555 162 H N 3.234 121.946 119.070 -0.597 0.000 2.933 162 H HA 0.648 5.201 4.556 -0.005 0.000 0.310 162 H C -1.831 173.089 175.328 -0.679 0.000 1.351 162 H CA -1.306 54.454 56.048 -0.481 0.000 1.137 162 H CB 1.592 31.207 29.762 -0.245 0.000 1.853 162 H HN 0.474 nan 8.280 nan 0.000 0.539 163 K N -0.385 119.793 120.400 -0.370 0.000 2.522 163 K HA 0.606 4.924 4.320 -0.004 0.000 0.275 163 K C -1.517 174.981 176.600 -0.170 0.000 1.006 163 K CA -0.811 55.206 56.287 -0.450 0.000 0.890 163 K CB 1.889 34.194 32.500 -0.326 0.000 1.475 163 K HN 1.008 nan 8.250 nan 0.000 0.441 164 H N -2.661 116.478 119.070 0.115 0.000 3.037 164 H HA 0.439 4.992 4.556 -0.005 0.000 0.336 164 H C -0.162 175.224 175.328 0.098 0.000 1.323 164 H CA -1.258 54.853 56.048 0.105 0.000 1.159 164 H CB 1.274 31.118 29.762 0.136 0.000 1.882 164 H HN 0.626 nan 8.280 nan 0.000 0.535 165 R N 0.278 120.917 120.500 0.232 0.000 2.148 165 R HA -0.020 4.317 4.340 -0.004 0.000 0.227 165 R C -0.672 175.770 176.300 0.237 0.000 1.103 165 R CA 0.656 56.859 56.100 0.171 0.000 0.983 165 R CB -0.309 30.055 30.300 0.107 0.000 0.874 165 R HN 0.686 nan 8.270 nan 0.000 0.451 166 N N 2.067 120.961 118.700 0.323 0.000 2.454 166 N HA -0.076 4.661 4.740 -0.004 0.000 0.260 166 N C -0.471 175.289 175.510 0.416 0.000 1.218 166 N CA 0.272 53.513 53.050 0.319 0.000 0.904 166 N CB 0.579 39.186 38.487 0.200 0.000 1.065 166 N HN 0.208 nan 8.380 nan 0.000 0.462 167 E N 1.374 121.775 120.200 0.336 0.000 2.398 167 E HA -0.039 4.309 4.350 -0.004 0.000 0.263 167 E C -0.721 176.063 176.600 0.307 0.000 1.046 167 E CA -0.172 56.418 56.400 0.317 0.000 0.908 167 E CB 0.581 30.481 29.700 0.333 0.000 0.963 167 E HN 0.524 nan 8.360 nan 0.000 0.431 168 Q N 4.312 124.219 119.800 0.178 0.000 2.263 168 Q HA 0.439 4.777 4.340 -0.004 0.000 0.266 168 Q C -1.581 174.366 176.000 -0.088 0.000 1.002 168 Q CA -0.574 55.209 55.803 -0.035 0.000 0.790 168 Q CB 1.095 29.829 28.738 -0.008 0.000 1.272 168 Q HN 0.625 nan 8.270 nan 0.000 0.435 169 I N 1.980 122.366 120.570 -0.306 0.000 2.828 169 I HA 0.870 5.038 4.170 -0.004 0.000 0.302 169 I C 0.104 175.622 176.117 -0.999 0.000 1.101 169 I CA -0.855 60.034 61.300 -0.684 0.000 1.031 169 I CB 2.619 40.370 38.000 -0.415 0.000 1.231 169 I HN 0.763 nan 8.210 nan 0.000 0.427 170 G N 3.741 111.591 108.800 -1.583 0.000 2.548 170 G HA2 0.730 4.688 3.960 -0.004 0.000 0.301 170 G HA3 0.730 4.688 3.960 -0.004 0.000 0.301 170 G C -2.147 172.355 174.900 -0.664 0.000 1.349 170 G CA -0.476 43.999 45.100 -1.041 0.000 0.792 170 G HN 0.623 nan 8.290 nan 0.000 0.481 171 I N -0.617 119.825 120.570 -0.213 0.000 2.731 171 I HA 0.443 4.611 4.170 -0.004 0.000 0.289 171 I C -0.632 175.484 176.117 -0.002 0.000 1.399 171 I CA -0.763 60.477 61.300 -0.100 0.000 1.048 171 I CB 1.559 39.448 38.000 -0.184 0.000 1.345 171 I HN 0.844 nan 8.210 nan 0.000 0.425 172 C N 7.835 127.157 119.300 0.036 0.000 2.585 172 C HA 0.512 4.969 4.460 -0.004 0.000 0.406 172 C C 1.185 176.092 174.990 -0.138 0.000 1.312 172 C CA -0.310 58.757 59.018 0.082 0.000 1.924 172 C CB -0.931 26.867 27.740 0.097 0.000 2.578 172 C HN 0.630 nan 8.230 nan 0.000 0.580 173 I N 4.220 124.754 120.570 -0.060 0.000 3.707 173 I HA 0.612 4.779 4.170 -0.004 0.000 0.330 173 I C 0.405 176.679 176.117 0.262 0.000 1.572 173 I CA 0.044 61.254 61.300 -0.149 0.000 1.104 173 I CB -0.307 37.642 38.000 -0.086 0.000 1.240 173 I HN 0.852 nan 8.210 nan 0.000 0.475 174 G N -0.284 108.700 108.800 0.306 0.000 2.378 174 G HA2 0.463 4.421 3.960 -0.004 0.000 0.302 174 G HA3 0.463 4.421 3.960 -0.004 0.000 0.302 174 G C -0.202 174.837 174.900 0.232 0.000 1.669 174 G CA -0.005 45.278 45.100 0.306 0.000 0.920 174 G HN 0.819 nan 8.290 nan 0.000 0.697 175 G N -0.202 108.709 108.800 0.186 0.000 2.575 175 G HA2 0.498 4.456 3.960 -0.004 0.000 0.267 175 G HA3 0.498 4.456 3.960 -0.004 0.000 0.267 175 G C 0.685 175.691 174.900 0.178 0.000 1.264 175 G CA 0.869 46.061 45.100 0.153 0.000 0.935 175 G HN 2.565 nan 8.290 nan 0.000 0.568 176 G N -1.909 107.006 108.800 0.191 0.000 2.704 176 G HA2 0.986 4.944 3.960 -0.004 0.000 0.293 176 G HA3 0.986 4.944 3.960 -0.004 0.000 0.293 176 G C -1.064 173.998 174.900 0.269 0.000 1.421 176 G CA 0.459 45.647 45.100 0.148 0.000 0.870 176 G HN 2.136 nan 8.290 nan 0.000 0.492 177 Y N -1.453 118.852 120.300 0.009 0.000 2.713 177 Y HA 0.723 5.274 4.550 0.002 0.000 0.335 177 Y C -1.136 174.756 175.900 -0.013 0.000 1.222 177 Y CA -1.577 56.526 58.100 0.005 0.000 1.061 177 Y CB 0.484 38.954 38.460 0.016 0.000 1.314 177 Y HN 0.439 nan 8.280 nan 0.000 0.453 181 V N 5.660 125.704 119.914 0.217 0.000 2.407 181 V HA 0.592 4.710 4.120 -0.004 0.000 0.291 181 V C 0.790 176.783 176.094 -0.169 0.000 1.018 181 V CA -0.366 61.865 62.300 -0.114 0.000 0.842 181 V CB 1.036 32.513 31.823 -0.576 0.000 0.996 181 V HN 1.146 nan 8.190 nan 0.000 0.426 182 E N 3.514 123.710 120.200 -0.007 0.000 3.304 182 E HA -0.293 4.054 4.350 -0.004 0.000 0.365 182 E C 1.437 178.139 176.600 0.170 0.000 1.512 182 E CA 1.783 58.248 56.400 0.109 0.000 1.642 182 E CB -1.092 28.581 29.700 -0.045 0.000 1.738 182 E HN 0.993 nan 8.360 nan 0.000 0.483 183 G N 0.289 109.187 108.800 0.165 0.000 3.327 183 G HA2 0.280 4.237 3.960 -0.004 0.000 0.240 183 G HA3 0.280 4.237 3.960 -0.004 0.000 0.240 183 G C 0.064 175.058 174.900 0.156 0.000 1.222 183 G CA 0.531 45.709 45.100 0.130 0.000 0.871 183 G HN 0.375 nan 8.290 nan 0.000 0.525 184 C N 1.165 120.596 119.300 0.219 0.000 2.381 184 C HA 0.718 5.176 4.460 -0.004 0.000 0.328 184 C C -0.074 175.094 174.990 0.297 0.000 1.190 184 C CA -0.400 58.791 59.018 0.289 0.000 1.369 184 C CB 0.464 28.490 27.740 0.477 0.000 2.029 184 C HN 0.153 nan 8.230 nan 0.000 0.448 185 T N 5.076 119.719 114.554 0.149 0.000 2.794 185 T HA 0.624 4.972 4.350 -0.004 0.000 0.280 185 T C -0.505 174.143 174.700 -0.086 0.000 0.987 185 T CA -0.330 61.803 62.100 0.054 0.000 0.993 185 T CB 1.467 70.338 68.868 0.005 0.000 0.939 185 T HN 0.578 nan 8.240 nan 0.000 0.449 186 V N 3.197 122.926 119.914 -0.309 0.000 2.735 186 V HA 0.387 4.505 4.120 -0.004 0.000 0.310 186 V C 0.217 176.085 176.094 -0.377 0.000 1.061 186 V CA -0.970 61.044 62.300 -0.475 0.000 0.913 186 V CB 2.172 33.344 31.823 -1.085 0.000 1.005 186 V HN 0.858 nan 8.190 nan 0.000 0.428 190 F N 1.567 121.513 119.950 -0.007 0.000 2.590 190 F HA 0.182 4.702 4.527 -0.011 0.000 0.389 190 F C 1.203 176.997 175.800 -0.010 0.000 1.049 190 F CA 2.451 60.458 58.000 0.011 0.000 1.199 190 F CB 0.138 39.149 39.000 0.019 0.000 1.058 190 F HN 0.792 nan 8.300 nan 0.000 0.556 191 G N 2.846 111.367 108.800 -0.466 0.000 2.234 191 G HA2 -0.260 3.697 3.960 -0.004 0.000 0.235 191 G HA3 -0.260 3.697 3.960 -0.004 0.000 0.235 191 G C 0.334 175.160 174.900 -0.123 0.000 0.997 191 G CA 0.003 44.923 45.100 -0.300 0.000 0.623 191 G HN 0.821 nan 8.290 nan 0.000 0.514 192 T N 1.944 116.456 114.554 -0.071 0.000 2.853 192 T HA 0.558 4.906 4.350 -0.004 0.000 0.298 192 T C 0.556 175.294 174.700 0.062 0.000 0.978 192 T CA 0.748 62.853 62.100 0.009 0.000 1.152 192 T CB 1.575 70.431 68.868 -0.021 0.000 0.914 192 T HN 1.381 nan 8.240 nan 0.000 0.539 193 A N 3.422 126.318 122.820 0.126 0.000 2.320 193 A HA 0.796 5.114 4.320 -0.004 0.000 0.334 193 A C -0.834 176.907 177.584 0.261 0.000 1.147 193 A CA -0.934 51.145 52.037 0.070 0.000 0.820 193 A CB 0.744 19.751 19.000 0.012 0.000 1.218 193 A HN 0.898 nan 8.150 nan 0.000 0.482 194 Y N -1.437 118.849 120.300 -0.024 0.000 2.512 194 Y HA 0.809 5.355 4.550 -0.006 0.000 0.348 194 Y C -1.719 173.991 175.900 -0.316 0.000 0.990 194 Y CA -2.219 55.880 58.100 -0.002 0.000 1.033 194 Y CB 1.217 39.722 38.460 0.076 0.000 1.259 194 Y HN 0.407 nan 8.280 nan 0.000 0.461 195 F N 2.173 122.141 119.950 0.031 0.000 2.539 195 F HA 0.574 5.101 4.527 -0.001 0.000 0.328 195 F C -0.941 174.888 175.800 0.047 0.000 1.148 195 F CA -0.787 57.209 58.000 -0.007 0.000 0.940 195 F CB 1.708 40.699 39.000 -0.014 0.000 1.194 195 F HN 0.631 nan 8.300 nan 0.000 0.438 196 C N 3.316 122.703 119.300 0.145 0.000 2.271 196 C HA 0.407 4.865 4.460 -0.004 0.000 0.323 196 C C 0.325 175.359 174.990 0.073 0.000 1.245 196 C CA -1.057 57.971 59.018 0.017 0.000 1.548 196 C CB 0.048 27.637 27.740 -0.251 0.000 2.214 196 C HN 0.645 nan 8.230 nan 0.000 0.477 197 E N 2.798 123.057 120.200 0.098 0.000 2.409 197 E HA 0.147 4.495 4.350 -0.004 0.000 0.257 197 E C -2.179 174.469 176.600 0.080 0.000 1.150 197 E CA -1.374 55.086 56.400 0.101 0.000 0.942 197 E CB 0.086 29.845 29.700 0.098 0.000 0.979 197 E HN 0.373 nan 8.360 nan 0.000 0.447 198 P HA -0.046 nan 4.420 nan 0.000 0.261 198 P C -0.330 176.998 177.300 0.047 0.000 1.173 198 P CA 0.782 63.942 63.100 0.100 0.000 0.760 198 P CB 0.310 32.069 31.700 0.099 0.000 0.783 199 R N -0.299 120.211 120.500 0.016 0.000 3.892 199 R HA -0.186 4.151 4.340 -0.004 0.000 0.441 199 R C -0.233 176.021 176.300 -0.076 0.000 1.052 199 R CA 0.857 56.938 56.100 -0.031 0.000 1.190 199 R CB -2.100 28.200 30.300 0.001 0.000 1.808 199 R HN 0.594 nan 8.270 nan 0.000 0.538 200 E N 1.889 122.039 120.200 -0.085 0.000 2.223 200 E HA 0.104 4.452 4.350 -0.004 0.000 0.282 200 E C -0.538 175.947 176.600 -0.190 0.000 1.046 200 E CA -0.464 55.856 56.400 -0.132 0.000 0.857 200 E CB 0.618 30.233 29.700 -0.143 0.000 1.055 200 E HN 0.062 nan 8.360 nan 0.000 0.409 201 D N 3.260 123.483 120.400 -0.295 0.000 2.423 201 D HA 0.054 4.692 4.640 -0.004 0.000 0.238 201 D C -0.049 175.898 176.300 -0.588 0.000 1.142 201 D CA 0.757 54.367 54.000 -0.650 0.000 0.884 201 D CB 0.440 40.721 40.800 -0.865 0.000 1.199 201 D HN 0.432 nan 8.370 nan 0.000 0.438 202 H N -1.028 117.462 119.070 -0.966 0.000 3.037 202 H HA 0.725 5.277 4.556 -0.005 0.000 0.336 202 H C -0.557 174.602 175.328 -0.280 0.000 1.323 202 H CA -1.270 54.513 56.048 -0.442 0.000 1.159 202 H CB 0.910 30.446 29.762 -0.377 0.000 1.882 202 H HN 0.552 nan 8.280 nan 0.000 0.535 203 G N -0.638 108.272 108.800 0.183 0.000 2.600 203 G HA2 0.709 4.666 3.960 -0.004 0.000 0.293 203 G HA3 0.709 4.666 3.960 -0.004 0.000 0.293 203 G C -1.942 173.090 174.900 0.221 0.000 1.408 203 G CA -0.317 44.917 45.100 0.223 0.000 0.782 203 G HN 0.967 nan 8.290 nan 0.000 0.482 204 A N -0.585 122.353 122.820 0.197 0.000 2.547 204 A HA 0.812 5.129 4.320 -0.004 0.000 0.297 204 A C -1.557 176.115 177.584 0.147 0.000 1.056 204 A CA -0.453 51.705 52.037 0.201 0.000 0.688 204 A CB 1.576 20.700 19.000 0.206 0.000 1.282 204 A HN 1.618 nan 8.150 nan 0.000 0.400 205 I N 1.731 122.397 120.570 0.160 0.000 2.607 205 I HA 0.432 4.600 4.170 -0.004 0.000 0.290 205 I C -1.413 174.785 176.117 0.134 0.000 1.129 205 I CA -0.587 60.777 61.300 0.106 0.000 1.042 205 I CB 2.023 40.066 38.000 0.071 0.000 1.242 205 I HN 0.651 nan 8.210 nan 0.000 0.421 206 N N 7.057 125.813 118.700 0.093 0.000 2.609 206 N HA 0.348 5.086 4.740 -0.004 0.000 0.234 206 N C -0.108 175.442 175.510 0.066 0.000 1.001 206 N CA -0.310 52.805 53.050 0.108 0.000 0.926 206 N CB 0.681 39.206 38.487 0.062 0.000 1.130 206 N HN 0.609 nan 8.380 nan 0.000 0.510 207 R N 0.772 121.310 120.500 0.063 0.000 2.356 207 R HA 0.090 4.428 4.340 -0.004 0.000 0.234 207 R C 0.683 177.004 176.300 0.036 0.000 0.929 207 R CA -0.164 55.960 56.100 0.039 0.000 1.084 207 R CB 0.122 30.440 30.300 0.030 0.000 1.105 207 R HN 0.588 nan 8.270 nan 0.000 0.515 208 S N 0.034 115.762 115.700 0.047 0.000 2.641 208 S HA 0.079 4.547 4.470 -0.004 0.000 0.261 208 S C 0.850 175.468 174.600 0.031 0.000 1.257 208 S CA -0.511 57.713 58.200 0.040 0.000 0.983 208 S CB 1.021 64.253 63.200 0.053 0.000 0.990 208 S HN 0.028 nan 8.310 nan 0.000 0.572 209 E N 0.438 120.654 120.200 0.026 0.000 2.465 209 E HA 0.179 4.526 4.350 -0.004 0.000 0.191 209 E C 0.036 176.648 176.600 0.019 0.000 1.053 209 E CA 0.184 56.595 56.400 0.019 0.000 0.869 209 E CB -0.163 29.546 29.700 0.015 0.000 0.977 209 E HN 0.743 nan 8.360 nan 0.000 0.483 210 K N 0.206 120.621 120.400 0.026 0.000 2.512 210 K HA 0.376 4.693 4.320 -0.004 0.000 0.263 210 K C -0.364 176.254 176.600 0.029 0.000 0.966 210 K CA -0.975 55.327 56.287 0.025 0.000 0.851 210 K CB 1.709 34.225 32.500 0.027 0.000 1.395 210 K HN -0.150 nan 8.250 nan 0.000 0.440 211 E N 0.964 121.175 120.200 0.019 0.000 2.404 211 E HA 0.193 4.540 4.350 -0.004 0.000 0.261 211 E C -0.676 175.943 176.600 0.030 0.000 1.074 211 E CA -0.655 55.751 56.400 0.010 0.000 0.917 211 E CB 0.871 30.569 29.700 -0.004 0.000 0.965 211 E HN 0.627 nan 8.360 nan 0.000 0.433 212 S N 1.769 117.477 115.700 0.013 0.000 2.600 212 S HA 0.558 5.026 4.470 -0.004 0.000 0.300 212 S C -0.632 173.962 174.600 -0.009 0.000 1.087 212 S CA -1.186 57.048 58.200 0.058 0.000 0.965 212 S CB 1.588 64.887 63.200 0.165 0.000 1.089 212 S HN 0.532 nan 8.310 nan 0.000 0.496 213 K N 0.941 121.375 120.400 0.056 0.000 2.318 213 K HA 0.735 5.053 4.320 -0.004 0.000 0.249 213 K C -0.921 175.714 176.600 0.058 0.000 0.942 213 K CA -0.689 55.613 56.287 0.025 0.000 0.808 213 K CB 2.133 34.664 32.500 0.052 0.000 1.189 213 K HN 0.902 nan 8.250 nan 0.000 0.428 214 S N 1.080 116.791 115.700 0.018 0.000 2.588 214 S HA 0.607 5.074 4.470 -0.004 0.000 0.275 214 S C -0.620 173.993 174.600 0.020 0.000 1.130 214 S CA -0.942 57.298 58.200 0.066 0.000 0.855 214 S CB 0.999 64.273 63.200 0.124 0.000 1.116 214 S HN 0.483 nan 8.310 nan 0.000 0.472 215 I N 2.262 122.832 120.570 0.001 0.000 2.354 215 I HA 0.438 4.606 4.170 -0.004 0.000 0.292 215 I C -0.665 175.410 176.117 -0.070 0.000 0.989 215 I CA -0.674 60.598 61.300 -0.047 0.000 1.188 215 I CB 1.372 39.314 38.000 -0.097 0.000 1.342 215 I HN 0.606 nan 8.210 nan 0.000 0.457 216 N N 8.056 126.708 118.700 -0.080 0.000 2.295 216 N HA 0.584 5.322 4.740 -0.004 0.000 0.293 216 N C -1.114 174.203 175.510 -0.322 0.000 1.040 216 N CA -0.470 52.479 53.050 -0.168 0.000 0.840 216 N CB 2.974 41.436 38.487 -0.042 0.000 1.468 216 N HN 0.400 nan 8.380 nan 0.000 0.478 217 I N 2.021 122.281 120.570 -0.518 0.000 2.418 217 I HA 0.410 4.578 4.170 -0.004 0.000 0.287 217 I C -0.946 174.695 176.117 -0.794 0.000 1.008 217 I CA -0.675 60.289 61.300 -0.560 0.000 1.104 217 I CB 1.037 38.744 38.000 -0.487 0.000 1.264 217 I HN 0.271 nan 8.210 nan 0.000 0.438 218 F N 5.777 125.449 119.950 -0.464 0.000 2.420 218 F HA 0.534 5.057 4.527 -0.007 0.000 0.342 218 F C -0.426 175.023 175.800 -0.585 0.000 1.113 218 F CA -0.538 57.246 58.000 -0.360 0.000 1.059 218 F CB 1.090 39.984 39.000 -0.177 0.000 1.128 218 F HN 0.173 nan 8.300 nan 0.000 0.475 219 F N 4.204 124.272 119.950 0.196 0.000 2.496 219 F HA 0.446 4.972 4.527 -0.002 0.000 0.341 219 F C -2.269 173.631 175.800 0.166 0.000 1.134 219 F CA -2.321 55.790 58.000 0.185 0.000 0.968 219 F CB 1.121 40.251 39.000 0.216 0.000 1.205 219 F HN 0.229 nan 8.300 nan 0.000 0.436 220 P HA 0.299 nan 4.420 nan 0.000 0.289 220 P C -2.756 174.574 177.300 0.051 0.000 1.299 220 P CA -1.895 61.313 63.100 0.181 0.000 0.766 220 P CB 0.145 31.925 31.700 0.134 0.000 1.226 221 P HA 0.044 nan 4.420 nan 0.000 0.265 221 P C 0.706 177.854 177.300 -0.254 0.000 1.187 221 P CA 0.533 63.550 63.100 -0.138 0.000 0.766 221 P CB 0.316 31.916 31.700 -0.166 0.000 0.820 222 R N 2.122 122.317 120.500 -0.509 0.000 2.191 222 R HA 0.075 4.413 4.340 -0.004 0.000 0.196 222 R C 0.962 176.766 176.300 -0.827 0.000 0.991 222 R CA 0.823 56.450 56.100 -0.787 0.000 1.075 222 R CB -0.049 29.442 30.300 -1.348 0.000 1.040 222 R HN 0.392 nan 8.270 nan 0.000 0.526 223 Y N -0.174 119.832 120.300 -0.490 0.000 2.500 223 Y HA 0.317 4.868 4.550 0.002 0.000 0.284 223 Y C 0.399 176.037 175.900 -0.437 0.000 1.118 223 Y CA -0.005 57.828 58.100 -0.446 0.000 1.241 223 Y CB 0.558 38.710 38.460 -0.514 0.000 1.171 223 Y HN -0.055 nan 8.280 nan 0.000 0.540 224 N N 1.743 120.233 118.700 -0.349 0.000 3.114 224 N HA 0.206 4.944 4.740 -0.004 0.000 0.289 224 N C -0.390 174.957 175.510 -0.272 0.000 1.519 224 N CA -0.085 52.765 53.050 -0.334 0.000 1.026 224 N CB 0.538 38.733 38.487 -0.487 0.000 1.306 224 N HN 0.234 nan 8.380 nan 0.000 0.495 225 R N 0.000 120.377 120.500 -0.205 0.000 2.786 225 R HA 0.000 4.338 4.340 -0.004 0.000 0.208 225 R CA 0.000 56.005 56.100 -0.158 0.000 0.921 225 R CB 0.000 30.219 30.300 -0.135 0.000 0.687 225 R HN 0.000 nan 8.270 nan 0.000 0.535