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 2jl4_1_A DATA FIRST_RESID 1 DATA SEQUENCE MKLYNFWRSG TSHRLRIALN LKGVPYEYLA VHLGKEEHLK DAFKALNPQQ DATA SEQUENCE LVPALDTGAQ VLIQSPAIIE WLEEQYPTPA LLPADADGRQ RVRALAAIVG DATA SEQUENCE CDIHPINNRR ILEYLRKTFG ADEAAINAWC GTWISAGFDA YEALLAVDPK DATA SEQUENCE RGRYSFGDTP TLADCYLVPQ VESARRFQVD LTPYPLIRAV DAACGELDAF DATA SEQUENCE RRAAPAAQPD SA VARS RESID RESNAME ATOMNAME SS_SHIFT SHIFT RC_SHIFT HM_SHIFT EF_SHIFT SIGMA FORMAT %4d %4s %4s %9.3f %9.3f %9.3f %9.3f %9.3f %9.3f 1 M HA 0.000 nan 4.480 nan 0.000 0.227 1 M C 0.000 176.361 176.300 0.101 0.000 1.140 1 M CA 0.000 55.372 55.300 0.119 0.000 0.988 1 M CB 0.000 32.697 32.600 0.161 0.000 1.302 2 K N 2.482 122.912 120.400 0.051 0.000 2.413 2 K HA 0.642 4.961 4.320 -0.003 0.000 0.257 2 K C -1.547 174.988 176.600 -0.108 0.000 0.946 2 K CA -0.771 55.484 56.287 -0.054 0.000 0.823 2 K CB 2.352 34.761 32.500 -0.151 0.000 1.109 2 K HN 0.448 nan 8.250 nan 0.000 0.427 3 L N 4.357 125.497 121.223 -0.137 0.000 2.264 3 L HA 0.334 4.672 4.340 -0.003 0.000 0.287 3 L C -1.455 175.247 176.870 -0.281 0.000 1.039 3 L CA -0.262 54.460 54.840 -0.196 0.000 0.829 3 L CB 0.055 41.912 42.059 -0.336 0.000 1.211 3 L HN 0.467 nan 8.230 nan 0.000 0.427 4 Y N 6.428 126.696 120.300 -0.053 0.000 2.452 4 Y HA 0.404 4.953 4.550 -0.002 0.000 0.348 4 Y C 0.679 176.544 175.900 -0.059 0.000 0.985 4 Y CA -0.078 58.026 58.100 0.007 0.000 1.214 4 Y CB 0.210 38.809 38.460 0.231 0.000 1.136 4 Y HN 0.784 nan 8.280 nan 0.000 0.523 5 N N 1.935 120.601 118.700 -0.055 0.000 3.364 5 N HA 0.401 5.139 4.740 -0.003 0.000 0.294 5 N C -2.158 173.393 175.510 0.069 0.000 1.562 5 N CA -0.733 52.284 53.050 -0.056 0.000 0.862 5 N CB 1.637 40.030 38.487 -0.157 0.000 1.691 5 N HN 0.329 nan 8.380 nan 0.000 0.572 6 F N 0.807 120.737 119.950 -0.033 0.000 2.591 6 F HA 0.455 4.981 4.527 -0.002 0.000 0.309 6 F C 0.986 176.895 175.800 0.183 0.000 1.098 6 F CA -1.055 56.994 58.000 0.082 0.000 0.937 6 F CB 1.097 40.067 39.000 -0.050 0.000 1.250 6 F HN 0.611 nan 8.300 nan 0.000 0.447 7 W N 4.361 125.280 121.300 -0.636 0.000 2.335 7 W HA -0.067 4.591 4.660 -0.003 0.000 0.311 7 W C 0.671 176.965 176.519 -0.375 0.000 1.213 7 W CA 1.481 58.578 57.345 -0.413 0.000 1.274 7 W CB -0.841 28.358 29.460 -0.436 0.000 1.148 7 W HN 0.519 nan 8.180 nan 0.000 0.498 8 R N 1.126 120.872 120.500 -1.256 0.000 2.310 8 R HA 0.048 4.386 4.340 -0.003 0.000 0.202 8 R C 1.068 177.251 176.300 -0.194 0.000 0.933 8 R CA 0.407 56.028 56.100 -0.799 0.000 1.054 8 R CB -0.038 29.613 30.300 -1.082 0.000 0.985 8 R HN -0.012 nan 8.270 nan 0.000 0.489 9 S N 0.300 116.031 115.700 0.052 0.000 2.515 9 S HA 0.047 4.515 4.470 -0.003 0.000 0.285 9 S C 1.473 176.136 174.600 0.105 0.000 1.265 9 S CA -0.136 58.160 58.200 0.159 0.000 1.079 9 S CB 1.143 64.466 63.200 0.206 0.000 0.877 9 S HN 0.399 nan 8.310 nan 0.000 0.493 10 G N 3.584 112.463 108.800 0.132 0.000 2.418 10 G HA2 -0.215 3.744 3.960 -0.003 0.000 0.217 10 G HA3 -0.215 3.744 3.960 -0.003 0.000 0.217 10 G C 1.552 176.420 174.900 -0.053 0.000 1.158 10 G CA 1.247 46.409 45.100 0.104 0.000 0.771 10 G HN 0.888 nan 8.290 nan 0.000 0.545 11 T N -1.120 113.330 114.554 -0.174 0.000 2.777 11 T HA -0.071 4.277 4.350 -0.003 0.000 0.266 11 T C 2.516 177.141 174.700 -0.125 0.000 1.040 11 T CA 1.756 63.703 62.100 -0.254 0.000 1.141 11 T CB -0.456 68.236 68.868 -0.292 0.000 0.868 11 T HN 0.145 nan 8.240 nan 0.000 0.444 12 S N 0.747 116.428 115.700 -0.032 0.000 2.359 12 S HA -0.193 4.275 4.470 -0.003 0.000 0.224 12 S C 1.812 176.437 174.600 0.041 0.000 1.035 12 S CA 1.545 59.744 58.200 -0.002 0.000 1.018 12 S CB -0.774 62.455 63.200 0.048 0.000 0.876 12 S HN 0.799 nan 8.310 nan 0.000 0.448 13 H N 1.195 120.238 119.070 -0.044 0.000 2.352 13 H HA -0.066 4.488 4.556 -0.003 0.000 0.299 13 H C 2.630 177.912 175.328 -0.077 0.000 1.097 13 H CA 1.432 57.462 56.048 -0.029 0.000 1.311 13 H CB -0.009 29.749 29.762 -0.007 0.000 1.377 13 H HN 0.208 nan 8.280 nan 0.000 0.504 14 R N 0.257 120.684 120.500 -0.121 0.000 2.094 14 R HA -0.169 4.170 4.340 -0.003 0.000 0.239 14 R C 2.379 178.557 176.300 -0.204 0.000 1.137 14 R CA 1.764 57.706 56.100 -0.265 0.000 0.943 14 R CB -0.319 29.732 30.300 -0.414 0.000 0.850 14 R HN 0.349 nan 8.270 nan 0.000 0.433 15 L N 1.346 122.471 121.223 -0.164 0.000 2.093 15 L HA -0.099 4.240 4.340 -0.003 0.000 0.208 15 L C 2.301 179.082 176.870 -0.149 0.000 1.085 15 L CA 1.617 56.367 54.840 -0.150 0.000 0.755 15 L CB -0.498 41.473 42.059 -0.147 0.000 0.904 15 L HN 0.128 nan 8.230 nan 0.000 0.435 16 R N -0.506 119.935 120.500 -0.099 0.000 2.083 16 R HA -0.184 4.155 4.340 -0.003 0.000 0.237 16 R C 2.253 178.529 176.300 -0.039 0.000 1.137 16 R CA 2.101 58.179 56.100 -0.036 0.000 0.951 16 R CB -0.621 29.748 30.300 0.114 0.000 0.851 16 R HN 0.396 nan 8.270 nan 0.000 0.434 17 I N 0.570 121.079 120.570 -0.102 0.000 2.163 17 I HA -0.314 3.855 4.170 -0.003 0.000 0.243 17 I C 2.685 178.639 176.117 -0.273 0.000 1.085 17 I CA 1.512 62.630 61.300 -0.304 0.000 1.347 17 I CB -0.513 37.172 38.000 -0.524 0.000 1.044 17 I HN 0.212 nan 8.210 nan 0.000 0.408 18 A N 0.851 123.560 122.820 -0.186 0.000 1.902 18 A HA -0.167 4.151 4.320 -0.003 0.000 0.217 18 A C 2.319 179.848 177.584 -0.091 0.000 1.181 18 A CA 1.526 53.493 52.037 -0.118 0.000 0.623 18 A CB -0.907 18.056 19.000 -0.062 0.000 0.818 18 A HN 0.382 nan 8.150 nan 0.000 0.443 19 L N -0.311 120.859 121.223 -0.089 0.000 2.017 19 L HA -0.218 4.121 4.340 -0.003 0.000 0.208 19 L C 2.353 179.229 176.870 0.009 0.000 1.073 19 L CA 1.368 56.175 54.840 -0.055 0.000 0.745 19 L CB -0.617 41.370 42.059 -0.120 0.000 0.894 19 L HN 0.354 nan 8.230 nan 0.000 0.432 20 N N 0.026 118.740 118.700 0.023 0.000 2.120 20 N HA -0.149 4.589 4.740 -0.003 0.000 0.188 20 N C 1.920 177.404 175.510 -0.044 0.000 1.024 20 N CA 1.209 54.266 53.050 0.011 0.000 0.852 20 N CB -0.402 38.083 38.487 -0.003 0.000 1.003 20 N HN 0.252 nan 8.380 nan 0.000 0.424 21 L N 0.736 121.902 121.223 -0.095 0.000 2.083 21 L HA -0.103 4.235 4.340 -0.003 0.000 0.209 21 L C 1.829 178.673 176.870 -0.044 0.000 1.083 21 L CA 1.040 55.834 54.840 -0.077 0.000 0.752 21 L CB -0.191 41.803 42.059 -0.109 0.000 0.899 21 L HN 0.044 nan 8.230 nan 0.000 0.433 22 K N 0.219 120.584 120.400 -0.058 0.000 2.486 22 K HA 0.077 4.395 4.320 -0.003 0.000 0.194 22 K C 1.252 177.801 176.600 -0.085 0.000 1.033 22 K CA 0.816 57.064 56.287 -0.066 0.000 1.004 22 K CB -0.320 32.110 32.500 -0.117 0.000 0.798 22 K HN 0.376 nan 8.250 nan 0.000 0.495 23 G N 1.623 110.387 108.800 -0.061 0.000 2.249 23 G HA2 -0.241 3.717 3.960 -0.003 0.000 0.273 23 G HA3 -0.241 3.717 3.960 -0.003 0.000 0.273 23 G C 0.046 174.901 174.900 -0.075 0.000 1.036 23 G CA 0.308 45.380 45.100 -0.047 0.000 0.824 23 G HN 0.129 nan 8.290 nan 0.000 0.504 24 V N 2.367 122.213 119.914 -0.114 0.000 2.432 24 V HA 0.451 4.570 4.120 -0.003 0.000 0.275 24 V C -1.030 175.081 176.094 0.029 0.000 1.043 24 V CA -1.276 60.933 62.300 -0.152 0.000 0.925 24 V CB 1.488 33.081 31.823 -0.383 0.000 0.985 24 V HN 0.316 nan 8.190 nan 0.000 0.466 25 P HA 0.424 nan 4.420 nan 0.000 0.284 25 P C -1.525 175.826 177.300 0.085 0.000 1.253 25 P CA -0.153 62.928 63.100 -0.030 0.000 0.800 25 P CB 0.760 32.431 31.700 -0.048 0.000 0.961 26 Y N -2.189 118.107 120.300 -0.007 0.000 2.571 26 Y HA 0.512 5.060 4.550 -0.002 0.000 0.341 26 Y C -0.515 175.390 175.900 0.007 0.000 1.076 26 Y CA -1.533 56.566 58.100 -0.002 0.000 1.029 26 Y CB 1.183 39.638 38.460 -0.008 0.000 1.308 26 Y HN 0.329 nan 8.280 nan 0.000 0.461 27 E N 1.937 122.215 120.200 0.130 0.000 2.194 27 E HA 0.122 4.471 4.350 -0.003 0.000 0.284 27 E C -1.675 175.021 176.600 0.160 0.000 1.035 27 E CA -0.725 55.720 56.400 0.074 0.000 0.836 27 E CB 0.605 30.319 29.700 0.022 0.000 1.070 27 E HN 0.791 nan 8.360 nan 0.000 0.401 28 Y N 5.963 126.294 120.300 0.053 0.000 2.584 28 Y HA 0.178 4.726 4.550 -0.002 0.000 0.351 28 Y C -0.728 175.166 175.900 -0.012 0.000 1.030 28 Y CA -0.279 57.870 58.100 0.081 0.000 1.332 28 Y CB 0.283 38.784 38.460 0.068 0.000 1.148 28 Y HN 0.459 nan 8.280 nan 0.000 0.528 29 L N 7.045 128.169 121.223 -0.164 0.000 2.277 29 L HA 0.513 4.851 4.340 -0.003 0.000 0.284 29 L C 0.123 176.946 176.870 -0.078 0.000 1.028 29 L CA -0.846 53.909 54.840 -0.142 0.000 0.835 29 L CB 0.933 42.706 42.059 -0.477 0.000 1.215 29 L HN 0.701 nan 8.230 nan 0.000 0.425 30 A N 4.164 127.074 122.820 0.149 0.000 2.450 30 A HA 0.513 4.831 4.320 -0.003 0.000 0.255 30 A C -0.134 177.575 177.584 0.209 0.000 1.096 30 A CA -0.199 51.977 52.037 0.232 0.000 0.778 30 A CB 0.533 19.745 19.000 0.354 0.000 1.031 30 A HN 0.449 nan 8.150 nan 0.000 0.494 31 V N 4.982 125.008 119.914 0.186 0.000 2.325 31 V HA 0.150 4.269 4.120 -0.003 0.000 0.280 31 V C -0.029 176.129 176.094 0.106 0.000 1.016 31 V CA -0.537 61.805 62.300 0.071 0.000 0.818 31 V CB 0.909 32.606 31.823 -0.209 0.000 1.019 31 V HN 0.936 nan 8.190 nan 0.000 0.434 32 H N 5.410 124.538 119.070 0.096 0.000 3.015 32 H HA 0.245 4.800 4.556 -0.003 0.000 0.268 32 H C 0.858 176.053 175.328 -0.222 0.000 1.113 32 H CA 0.173 56.273 56.048 0.086 0.000 1.479 32 H CB 1.040 30.910 29.762 0.179 0.000 1.493 32 H HN 0.611 nan 8.280 nan 0.000 0.486 33 L N 3.554 124.331 121.223 -0.743 0.000 2.093 33 L HA -0.059 4.279 4.340 -0.003 0.000 0.208 33 L C 2.589 179.381 176.870 -0.131 0.000 1.085 33 L CA 1.115 55.578 54.840 -0.629 0.000 0.755 33 L CB -0.345 41.047 42.059 -1.112 0.000 0.904 33 L HN 0.605 nan 8.230 nan 0.000 0.435 34 G N 0.302 109.120 108.800 0.030 0.000 2.422 34 G HA2 -0.211 3.747 3.960 -0.003 0.000 0.218 34 G HA3 -0.211 3.747 3.960 -0.003 0.000 0.218 34 G C 1.637 176.632 174.900 0.159 0.000 1.146 34 G CA 0.367 45.595 45.100 0.214 0.000 0.769 34 G HN 0.323 nan 8.290 nan 0.000 0.547 35 K N 0.168 120.658 120.400 0.150 0.000 2.459 35 K HA 0.127 4.446 4.320 -0.003 0.000 0.193 35 K C 0.486 177.106 176.600 0.034 0.000 1.030 35 K CA 0.258 56.525 56.287 -0.034 0.000 1.026 35 K CB 0.199 32.578 32.500 -0.202 0.000 0.809 35 K HN 0.330 nan 8.250 nan 0.000 0.504 36 E N 0.107 120.375 120.200 0.112 0.000 2.513 36 E HA -0.253 4.096 4.350 -0.003 0.000 0.257 36 E C 0.033 176.621 176.600 -0.019 0.000 1.098 36 E CA 0.375 56.809 56.400 0.057 0.000 0.752 36 E CB -1.169 28.495 29.700 -0.060 0.000 1.324 36 E HN 0.421 nan 8.360 nan 0.000 0.403 37 E N -0.306 119.949 120.200 0.092 0.000 2.204 37 E HA -0.205 4.143 4.350 -0.003 0.000 0.195 37 E C 1.865 178.463 176.600 -0.004 0.000 0.990 37 E CA 1.256 57.682 56.400 0.042 0.000 0.821 37 E CB -0.180 29.563 29.700 0.071 0.000 0.750 37 E HN 0.594 nan 8.360 nan 0.000 0.477 38 H N 0.195 119.146 119.070 -0.198 0.000 2.524 38 H HA -0.006 4.548 4.556 -0.002 0.000 0.282 38 H C 1.666 177.024 175.328 0.051 0.000 1.016 38 H CA 0.638 56.543 56.048 -0.238 0.000 1.270 38 H CB -0.271 29.281 29.762 -0.349 0.000 1.394 38 H HN 0.187 nan 8.280 nan 0.000 0.568 39 L N 0.383 121.319 121.223 -0.478 0.000 2.592 39 L HA 0.160 4.498 4.340 -0.003 0.000 0.227 39 L C 0.369 177.176 176.870 -0.105 0.000 1.127 39 L CA 0.054 54.706 54.840 -0.312 0.000 0.884 39 L CB 0.082 41.904 42.059 -0.395 0.000 1.065 39 L HN 0.021 nan 8.230 nan 0.000 0.457 40 K N 0.050 120.428 120.400 -0.037 0.000 2.144 40 K HA 0.094 4.413 4.320 -0.003 0.000 0.270 40 K C 0.400 177.027 176.600 0.045 0.000 1.005 40 K CA -0.675 55.617 56.287 0.008 0.000 0.932 40 K CB 1.286 33.801 32.500 0.024 0.000 1.021 40 K HN -0.188 nan 8.250 nan 0.000 0.462 41 D N 1.612 122.023 120.400 0.020 0.000 2.190 41 D HA -0.210 4.428 4.640 -0.003 0.000 0.200 41 D C 1.661 177.971 176.300 0.017 0.000 0.992 41 D CA 1.500 55.506 54.000 0.010 0.000 0.854 41 D CB -0.132 40.667 40.800 -0.001 0.000 0.936 41 D HN 0.669 nan 8.370 nan 0.000 0.462 42 A N -0.037 122.809 122.820 0.043 0.000 1.940 42 A HA -0.197 4.121 4.320 -0.003 0.000 0.219 42 A C 2.063 179.687 177.584 0.067 0.000 1.176 42 A CA 1.099 53.168 52.037 0.053 0.000 0.631 42 A CB -0.822 18.225 19.000 0.078 0.000 0.814 42 A HN 0.286 nan 8.150 nan 0.000 0.446 43 F N 0.005 119.928 119.950 -0.046 0.000 2.335 43 F HA 0.108 4.634 4.527 -0.002 0.000 0.296 43 F C 2.005 177.751 175.800 -0.090 0.000 1.091 43 F CA 1.379 59.333 58.000 -0.077 0.000 1.399 43 F CB -0.093 38.890 39.000 -0.028 0.000 1.067 43 F HN 0.156 nan 8.300 nan 0.000 0.520 44 K N 0.320 120.672 120.400 -0.080 0.000 2.152 44 K HA -0.165 4.153 4.320 -0.003 0.000 0.206 44 K C 2.171 178.647 176.600 -0.207 0.000 1.048 44 K CA 1.092 57.293 56.287 -0.142 0.000 0.933 44 K CB -0.294 32.177 32.500 -0.049 0.000 0.721 44 K HN 0.302 nan 8.250 nan 0.000 0.447 45 A N 0.783 123.495 122.820 -0.180 0.000 1.972 45 A HA -0.128 4.190 4.320 -0.003 0.000 0.219 45 A C 1.975 179.403 177.584 -0.260 0.000 1.169 45 A CA 1.233 53.166 52.037 -0.173 0.000 0.635 45 A CB -0.350 18.581 19.000 -0.115 0.000 0.810 45 A HN 0.287 nan 8.150 nan 0.000 0.446 46 L N -1.405 119.556 121.223 -0.437 0.000 2.102 46 L HA 0.060 4.399 4.340 -0.003 0.000 0.202 46 L C 0.704 177.231 176.870 -0.573 0.000 1.076 46 L CA 0.780 55.281 54.840 -0.565 0.000 0.761 46 L CB -0.047 41.475 42.059 -0.894 0.000 0.921 46 L HN 0.437 nan 8.230 nan 0.000 0.444 47 N N -0.534 117.719 118.700 -0.745 0.000 2.549 47 N HA 0.176 4.914 4.740 -0.003 0.000 0.281 47 N C -2.149 173.177 175.510 -0.306 0.000 1.084 47 N CA -2.106 50.646 53.050 -0.496 0.000 0.862 47 N CB 1.608 39.790 38.487 -0.508 0.000 1.333 47 N HN -0.243 nan 8.380 nan 0.000 0.523 48 P HA -0.188 nan 4.420 nan 0.000 0.219 48 P C 0.927 178.198 177.300 -0.049 0.000 1.146 48 P CA 1.115 64.152 63.100 -0.105 0.000 0.808 48 P CB 0.563 32.213 31.700 -0.084 0.000 0.779 49 Q N -0.309 119.471 119.800 -0.034 0.000 2.297 49 Q HA -0.101 4.238 4.340 -0.003 0.000 0.204 49 Q C 0.292 176.341 176.000 0.082 0.000 0.962 49 Q CA 0.495 56.310 55.803 0.019 0.000 0.879 49 Q CB -0.291 28.460 28.738 0.022 0.000 0.947 49 Q HN 0.177 nan 8.270 nan 0.000 0.462 50 Q N -0.219 119.655 119.800 0.123 0.000 2.470 50 Q HA -0.183 4.156 4.340 -0.003 0.000 0.294 50 Q C -1.346 174.882 176.000 0.380 0.000 1.356 50 Q CA 0.340 56.334 55.803 0.318 0.000 0.805 50 Q CB -1.521 27.341 28.738 0.208 0.000 1.157 50 Q HN 0.337 nan 8.270 nan 0.000 0.431 51 L N -0.707 120.728 121.223 0.355 0.000 2.327 51 L HA 0.799 5.138 4.340 -0.003 0.000 0.258 51 L C 0.340 177.358 176.870 0.246 0.000 1.024 51 L CA -1.369 53.609 54.840 0.231 0.000 0.825 51 L CB 1.793 43.937 42.059 0.142 0.000 1.386 51 L HN 0.019 nan 8.230 nan 0.000 0.417 52 V N -1.299 118.658 119.914 0.073 0.000 2.834 52 V HA 0.713 4.831 4.120 -0.003 0.000 0.313 52 V C -2.510 173.613 176.094 0.049 0.000 1.060 52 V CA -1.720 60.628 62.300 0.080 0.000 0.989 52 V CB 1.082 32.895 31.823 -0.015 0.000 1.041 52 V HN 0.600 nan 8.190 nan 0.000 0.459 53 P HA 0.691 nan 4.420 nan 0.000 0.283 53 P C -1.000 176.364 177.300 0.106 0.000 1.271 53 P CA -0.592 62.547 63.100 0.065 0.000 0.841 53 P CB 1.878 33.569 31.700 -0.015 0.000 1.122 54 A N 1.225 124.149 122.820 0.173 0.000 2.393 54 A HA 0.619 4.937 4.320 -0.003 0.000 0.306 54 A C -1.516 176.153 177.584 0.141 0.000 1.050 54 A CA -0.640 51.466 52.037 0.115 0.000 0.724 54 A CB 0.978 20.016 19.000 0.063 0.000 1.248 54 A HN 0.485 nan 8.150 nan 0.000 0.424 55 L N 2.084 123.324 121.223 0.028 0.000 2.295 55 L HA 0.464 4.803 4.340 -0.003 0.000 0.281 55 L C -0.781 176.092 176.870 0.004 0.000 1.018 55 L CA -0.212 54.632 54.840 0.006 0.000 0.841 55 L CB 1.283 43.294 42.059 -0.080 0.000 1.218 55 L HN 0.681 nan 8.230 nan 0.000 0.424 56 D N 2.250 122.714 120.400 0.107 0.000 2.336 56 D HA 0.107 4.745 4.640 -0.003 0.000 0.249 56 D C 1.035 177.367 176.300 0.053 0.000 1.213 56 D CA 0.179 54.232 54.000 0.088 0.000 0.870 56 D CB 1.322 42.240 40.800 0.197 0.000 1.076 56 D HN 0.675 nan 8.370 nan 0.000 0.483 57 T N 0.751 115.315 114.554 0.017 0.000 3.129 57 T HA 0.332 4.681 4.350 -0.003 0.000 0.251 57 T C 1.385 176.145 174.700 0.101 0.000 1.117 57 T CA 0.397 62.542 62.100 0.076 0.000 1.034 57 T CB 0.194 69.100 68.868 0.063 0.000 0.968 57 T HN 0.539 nan 8.240 nan 0.000 0.526 58 G N 1.062 109.907 108.800 0.074 0.000 2.490 58 G HA2 -0.231 3.727 3.960 -0.003 0.000 0.214 58 G HA3 -0.231 3.727 3.960 -0.003 0.000 0.214 58 G C 1.203 176.134 174.900 0.053 0.000 1.151 58 G CA 0.129 45.271 45.100 0.070 0.000 0.684 58 G HN 1.079 nan 8.290 nan 0.000 0.518 59 A N 0.306 123.156 122.820 0.050 0.000 2.115 59 A HA 0.615 4.934 4.320 -0.003 0.000 0.211 59 A C 1.003 178.592 177.584 0.007 0.000 1.169 59 A CA 1.963 54.021 52.037 0.034 0.000 0.787 59 A CB -0.028 19.001 19.000 0.048 0.000 0.858 59 A HN 1.419 nan 8.150 nan 0.000 0.474 60 Q N -1.226 118.566 119.800 -0.012 0.000 2.435 60 Q HA 0.583 4.921 4.340 -0.003 0.000 0.282 60 Q C -1.934 174.020 176.000 -0.077 0.000 1.020 60 Q CA -0.796 54.975 55.803 -0.053 0.000 0.820 60 Q CB 1.620 30.311 28.738 -0.078 0.000 1.436 60 Q HN -0.058 nan 8.270 nan 0.000 0.395 61 V N 2.748 122.607 119.914 -0.092 0.000 2.364 61 V HA 0.335 4.454 4.120 -0.003 0.000 0.272 61 V C -0.043 175.959 176.094 -0.153 0.000 1.036 61 V CA -0.513 61.723 62.300 -0.107 0.000 0.880 61 V CB 0.717 32.465 31.823 -0.125 0.000 0.991 61 V HN 0.585 nan 8.190 nan 0.000 0.460 62 L N 6.748 127.859 121.223 -0.186 0.000 2.307 62 L HA 0.673 5.011 4.340 -0.003 0.000 0.282 62 L C -0.060 176.721 176.870 -0.149 0.000 1.051 62 L CA -0.356 54.348 54.840 -0.228 0.000 0.804 62 L CB 1.359 43.189 42.059 -0.382 0.000 1.197 62 L HN 0.652 nan 8.230 nan 0.000 0.431 63 I N -0.515 119.980 120.570 -0.125 0.000 3.067 63 I HA 0.542 4.710 4.170 -0.003 0.000 0.312 63 I C -1.168 174.914 176.117 -0.057 0.000 1.073 63 I CA -0.828 60.426 61.300 -0.076 0.000 1.016 63 I CB 1.946 39.905 38.000 -0.069 0.000 1.227 63 I HN 0.538 nan 8.210 nan 0.000 0.456 64 Q N 2.050 121.834 119.800 -0.027 0.000 2.344 64 Q HA -0.133 4.205 4.340 -0.003 0.000 0.320 64 Q C 0.935 176.926 176.000 -0.014 0.000 1.238 64 Q CA 0.810 56.606 55.803 -0.011 0.000 0.798 64 Q CB -0.956 27.781 28.738 -0.001 0.000 0.929 64 Q HN 1.180 nan 8.270 nan 0.000 0.314 65 S N 1.687 117.368 115.700 -0.032 0.000 2.387 65 S HA -0.093 4.376 4.470 -0.003 0.000 0.230 65 S C -0.790 173.806 174.600 -0.007 0.000 1.035 65 S CA 1.436 59.602 58.200 -0.056 0.000 1.014 65 S CB -0.432 62.685 63.200 -0.139 0.000 0.836 65 S HN 0.412 nan 8.310 nan 0.000 0.466 66 P HA 0.065 nan 4.420 nan 0.000 0.215 66 P C 1.784 179.160 177.300 0.126 0.000 1.153 66 P CA 1.772 64.971 63.100 0.164 0.000 0.853 66 P CB -0.331 31.477 31.700 0.180 0.000 0.788 67 A N -0.795 122.074 122.820 0.083 0.000 1.898 67 A HA -0.138 4.180 4.320 -0.003 0.000 0.216 67 A C 2.194 179.850 177.584 0.120 0.000 1.181 67 A CA 1.288 53.375 52.037 0.082 0.000 0.620 67 A CB -1.587 17.435 19.000 0.037 0.000 0.819 67 A HN 0.096 nan 8.150 nan 0.000 0.442 68 I N -0.280 120.337 120.570 0.079 0.000 2.226 68 I HA -0.257 3.911 4.170 -0.003 0.000 0.245 68 I C 2.239 178.511 176.117 0.260 0.000 1.100 68 I CA 1.304 62.676 61.300 0.120 0.000 1.374 68 I CB -0.294 37.713 38.000 0.013 0.000 1.057 68 I HN 0.296 nan 8.210 nan 0.000 0.413 69 I N 0.185 120.853 120.570 0.164 0.000 2.252 69 I HA -0.210 3.958 4.170 -0.003 0.000 0.245 69 I C 2.491 178.710 176.117 0.171 0.000 1.102 69 I CA 1.098 62.491 61.300 0.154 0.000 1.385 69 I CB -0.410 37.657 38.000 0.111 0.000 1.064 69 I HN 0.205 nan 8.210 nan 0.000 0.414 70 E N 0.027 120.329 120.200 0.170 0.000 2.153 70 E HA -0.273 4.076 4.350 -0.003 0.000 0.194 70 E C 1.810 178.510 176.600 0.167 0.000 0.988 70 E CA 1.344 57.827 56.400 0.138 0.000 0.811 70 E CB -0.262 29.507 29.700 0.116 0.000 0.746 70 E HN 0.615 nan 8.360 nan 0.000 0.466 71 W N 1.559 122.880 121.300 0.035 0.000 2.379 71 W HA -0.127 4.531 4.660 -0.002 0.000 0.307 71 W C 1.962 178.520 176.519 0.065 0.000 1.200 71 W CA 1.177 58.544 57.345 0.035 0.000 1.297 71 W CB -0.376 29.105 29.460 0.036 0.000 1.140 71 W HN -0.052 nan 8.180 nan 0.000 0.507 72 L N 0.472 121.813 121.223 0.198 0.000 2.083 72 L HA -0.204 4.135 4.340 -0.003 0.000 0.209 72 L C 2.466 179.353 176.870 0.029 0.000 1.083 72 L CA 1.925 56.828 54.840 0.104 0.000 0.752 72 L CB -1.020 41.168 42.059 0.216 0.000 0.899 72 L HN 0.013 nan 8.230 nan 0.000 0.433 73 E N 0.431 120.646 120.200 0.026 0.000 2.110 73 E HA -0.269 4.080 4.350 -0.003 0.000 0.193 73 E C 2.089 178.651 176.600 -0.064 0.000 0.988 73 E CA 1.375 57.776 56.400 0.003 0.000 0.804 73 E CB -0.058 29.653 29.700 0.019 0.000 0.745 73 E HN 0.313 nan 8.360 nan 0.000 0.458 74 E N -0.238 119.887 120.200 -0.125 0.000 2.076 74 E HA -0.152 4.197 4.350 -0.003 0.000 0.190 74 E C 1.863 178.274 176.600 -0.314 0.000 0.979 74 E CA 0.876 57.167 56.400 -0.181 0.000 0.807 74 E CB 0.041 29.645 29.700 -0.160 0.000 0.761 74 E HN 0.338 nan 8.360 nan 0.000 0.454 75 Q N -0.649 118.829 119.800 -0.537 0.000 2.172 75 Q HA -0.090 4.248 4.340 -0.003 0.000 0.200 75 Q C 0.133 175.598 176.000 -0.892 0.000 0.964 75 Q CA 0.888 56.169 55.803 -0.868 0.000 0.855 75 Q CB 0.148 28.007 28.738 -1.465 0.000 0.918 75 Q HN 0.310 nan 8.270 nan 0.000 0.444 76 Y N -0.597 119.561 120.300 -0.237 0.000 2.681 76 Y HA 0.264 4.812 4.550 -0.003 0.000 0.347 76 Y C -1.775 174.066 175.900 -0.098 0.000 1.029 76 Y CA -2.200 55.815 58.100 -0.142 0.000 1.279 76 Y CB 1.402 39.791 38.460 -0.119 0.000 1.096 76 Y HN 0.022 nan 8.280 nan 0.000 0.580 77 P HA -0.058 nan 4.420 nan 0.000 0.218 77 P C 0.064 177.376 177.300 0.020 0.000 1.149 77 P CA 1.329 64.425 63.100 -0.008 0.000 0.817 77 P CB 0.402 32.083 31.700 -0.031 0.000 0.785 78 T N 1.662 116.238 114.554 0.037 0.000 2.797 78 T HA 0.412 4.761 4.350 -0.003 0.000 0.279 78 T C -2.538 172.184 174.700 0.036 0.000 0.991 78 T CA -1.625 60.494 62.100 0.032 0.000 0.979 78 T CB 1.281 70.165 68.868 0.027 0.000 0.943 78 T HN -0.045 nan 8.240 nan 0.000 0.444 79 P HA 0.403 nan 4.420 nan 0.000 0.279 79 P C -0.716 176.599 177.300 0.024 0.000 1.239 79 P CA -0.608 62.507 63.100 0.024 0.000 0.789 79 P CB 0.548 32.261 31.700 0.022 0.000 0.933 80 A N 3.373 126.208 122.820 0.025 0.000 2.524 80 A HA 0.123 4.442 4.320 -0.003 0.000 0.250 80 A C 1.145 178.745 177.584 0.028 0.000 1.078 80 A CA -0.015 52.036 52.037 0.024 0.000 0.761 80 A CB -0.685 18.330 19.000 0.025 0.000 1.012 80 A HN 0.624 nan 8.150 nan 0.000 0.500 81 L N 2.414 123.651 121.223 0.023 0.000 2.616 81 L HA 0.263 4.602 4.340 -0.003 0.000 0.229 81 L C -0.125 176.753 176.870 0.013 0.000 1.110 81 L CA 0.255 55.111 54.840 0.028 0.000 0.884 81 L CB -0.251 41.826 42.059 0.031 0.000 1.115 81 L HN 0.550 nan 8.230 nan 0.000 0.481 82 L N 0.997 122.217 121.223 -0.004 0.000 2.365 82 L HA 0.492 4.831 4.340 -0.003 0.000 0.273 82 L C -2.163 174.685 176.870 -0.036 0.000 1.000 82 L CA -1.857 52.955 54.840 -0.046 0.000 0.819 82 L CB 2.346 44.376 42.059 -0.049 0.000 1.284 82 L HN -0.210 nan 8.230 nan 0.000 0.418 83 P HA 0.096 nan 4.420 nan 0.000 0.273 83 P C -0.055 177.239 177.300 -0.009 0.000 1.250 83 P CA -0.350 62.747 63.100 -0.005 0.000 0.793 83 P CB 1.071 32.766 31.700 -0.009 0.000 1.011 84 A N 0.173 123.008 122.820 0.025 0.000 2.021 84 A HA 0.012 4.330 4.320 -0.003 0.000 0.216 84 A C 0.888 178.477 177.584 0.008 0.000 1.163 84 A CA 0.710 52.756 52.037 0.014 0.000 0.676 84 A CB -0.689 18.326 19.000 0.024 0.000 0.818 84 A HN 0.714 nan 8.150 nan 0.000 0.453 85 D N -1.123 119.289 120.400 0.020 0.000 2.193 85 D HA 0.492 5.131 4.640 -0.003 0.000 0.249 85 D C 0.961 177.258 176.300 -0.004 0.000 1.034 85 D CA 0.153 54.164 54.000 0.018 0.000 0.902 85 D CB 1.770 42.597 40.800 0.044 0.000 1.182 85 D HN -0.002 nan 8.370 nan 0.000 0.436 86 A N 2.334 125.151 122.820 -0.006 0.000 1.883 86 A HA -0.282 4.036 4.320 -0.003 0.000 0.217 86 A C 1.800 179.369 177.584 -0.025 0.000 1.186 86 A CA 2.215 54.240 52.037 -0.019 0.000 0.624 86 A CB -0.785 18.208 19.000 -0.011 0.000 0.822 86 A HN 0.782 nan 8.150 nan 0.000 0.444 87 D N -0.767 119.632 120.400 -0.002 0.000 2.104 87 D HA -0.053 4.586 4.640 -0.003 0.000 0.194 87 D C 1.978 178.277 176.300 -0.002 0.000 0.994 87 D CA 1.896 55.901 54.000 0.010 0.000 0.830 87 D CB -0.583 40.240 40.800 0.040 0.000 0.959 87 D HN 0.288 nan 8.370 nan 0.000 0.452 88 G N -0.116 108.691 108.800 0.011 0.000 2.421 88 G HA2 -0.279 3.679 3.960 -0.003 0.000 0.216 88 G HA3 -0.279 3.679 3.960 -0.003 0.000 0.216 88 G C 1.878 176.529 174.900 -0.415 0.000 1.171 88 G CA 0.665 45.689 45.100 -0.126 0.000 0.775 88 G HN 0.231 nan 8.290 nan 0.000 0.543 89 R N -0.526 119.834 120.500 -0.233 0.000 2.080 89 R HA -0.096 4.243 4.340 -0.003 0.000 0.236 89 R C 2.714 178.896 176.300 -0.197 0.000 1.137 89 R CA 1.440 57.411 56.100 -0.215 0.000 0.943 89 R CB -0.365 29.864 30.300 -0.118 0.000 0.846 89 R HN 0.285 nan 8.270 nan 0.000 0.431 90 Q N 0.958 120.677 119.800 -0.136 0.000 2.135 90 Q HA -0.195 4.144 4.340 -0.003 0.000 0.204 90 Q C 1.908 177.831 176.000 -0.128 0.000 0.981 90 Q CA 1.748 57.488 55.803 -0.105 0.000 0.856 90 Q CB 0.012 28.711 28.738 -0.064 0.000 0.902 90 Q HN 0.321 nan 8.270 nan 0.000 0.425 91 R N -0.932 119.473 120.500 -0.157 0.000 2.075 91 R HA -0.026 4.313 4.340 -0.003 0.000 0.226 91 R C 2.482 178.659 176.300 -0.204 0.000 1.114 91 R CA 1.091 57.111 56.100 -0.135 0.000 0.972 91 R CB -0.124 30.160 30.300 -0.026 0.000 0.869 91 R HN 0.068 nan 8.270 nan 0.000 0.437 92 V N 1.164 120.863 119.914 -0.358 0.000 2.295 92 V HA -0.267 3.851 4.120 -0.003 0.000 0.246 92 V C 2.298 178.262 176.094 -0.217 0.000 1.049 92 V CA 1.762 63.877 62.300 -0.309 0.000 1.024 92 V CB -0.469 31.108 31.823 -0.410 0.000 0.648 92 V HN 0.298 nan 8.190 nan 0.000 0.447 93 R N -0.075 120.304 120.500 -0.202 0.000 2.105 93 R HA -0.163 4.176 4.340 -0.003 0.000 0.239 93 R C 2.412 178.608 176.300 -0.173 0.000 1.135 93 R CA 1.515 57.509 56.100 -0.178 0.000 0.967 93 R CB -0.594 29.628 30.300 -0.129 0.000 0.861 93 R HN 0.559 nan 8.270 nan 0.000 0.442 94 A N 1.184 123.917 122.820 -0.144 0.000 1.902 94 A HA -0.124 4.195 4.320 -0.003 0.000 0.217 94 A C 2.191 179.696 177.584 -0.133 0.000 1.181 94 A CA 1.077 53.044 52.037 -0.118 0.000 0.623 94 A CB -0.496 18.446 19.000 -0.097 0.000 0.818 94 A HN 0.167 nan 8.150 nan 0.000 0.443 95 L N -0.721 120.393 121.223 -0.182 0.000 2.017 95 L HA -0.217 4.122 4.340 -0.003 0.000 0.208 95 L C 3.125 179.973 176.870 -0.036 0.000 1.073 95 L CA 1.176 55.877 54.840 -0.232 0.000 0.745 95 L CB -0.556 41.275 42.059 -0.380 0.000 0.894 95 L HN 0.439 nan 8.230 nan 0.000 0.432 96 A N -0.099 122.604 122.820 -0.196 0.000 1.908 96 A HA -0.189 4.130 4.320 -0.003 0.000 0.218 96 A C 2.473 179.800 177.584 -0.429 0.000 1.181 96 A CA 1.817 53.524 52.037 -0.551 0.000 0.627 96 A CB -0.721 17.652 19.000 -1.045 0.000 0.818 96 A HN 0.422 nan 8.150 nan 0.000 0.445 97 A N -0.339 122.339 122.820 -0.237 0.000 2.014 97 A HA 0.028 4.347 4.320 -0.003 0.000 0.218 97 A C 2.041 179.635 177.584 0.017 0.000 1.163 97 A CA 1.204 53.187 52.037 -0.089 0.000 0.652 97 A CB -0.567 18.391 19.000 -0.071 0.000 0.808 97 A HN 0.503 nan 8.150 nan 0.000 0.449 98 I N -0.516 120.083 120.570 0.049 0.000 2.127 98 I HA -0.252 3.917 4.170 -0.003 0.000 0.241 98 I C 2.353 178.575 176.117 0.176 0.000 1.075 98 I CA 1.403 62.778 61.300 0.124 0.000 1.334 98 I CB -0.391 37.724 38.000 0.192 0.000 1.040 98 I HN 0.166 nan 8.210 nan 0.000 0.405 99 V N 0.823 120.880 119.914 0.239 0.000 2.270 99 V HA -0.186 3.932 4.120 -0.003 0.000 0.245 99 V C 2.540 178.803 176.094 0.281 0.000 1.043 99 V CA 2.227 64.693 62.300 0.275 0.000 1.014 99 V CB -1.374 30.658 31.823 0.349 0.000 0.645 99 V HN 0.574 nan 8.190 nan 0.000 0.447 100 G N -1.815 107.176 108.800 0.319 0.000 2.422 100 G HA2 -0.204 3.755 3.960 -0.003 0.000 0.218 100 G HA3 -0.204 3.755 3.960 -0.003 0.000 0.218 100 G C 1.538 176.567 174.900 0.214 0.000 1.140 100 G CA 1.390 46.700 45.100 0.351 0.000 0.775 100 G HN 0.553 nan 8.290 nan 0.000 0.545 101 C N -0.314 119.068 119.300 0.137 0.000 2.464 101 C HA 0.228 4.686 4.460 -0.003 0.000 0.348 101 C C 1.785 176.798 174.990 0.039 0.000 1.367 101 C CA 0.214 59.278 59.018 0.077 0.000 2.012 101 C CB 0.236 28.000 27.740 0.040 0.000 2.434 101 C HN 0.367 nan 8.230 nan 0.000 0.536 102 D N 0.291 120.719 120.400 0.047 0.000 2.398 102 D HA 0.269 4.907 4.640 -0.003 0.000 0.210 102 D C 1.397 177.699 176.300 0.003 0.000 1.094 102 D CA 0.549 54.550 54.000 0.001 0.000 0.839 102 D CB 0.478 41.290 40.800 0.020 0.000 0.963 102 D HN 0.466 nan 8.370 nan 0.000 0.506 103 I N -0.555 120.047 120.570 0.052 0.000 3.674 103 I HA -0.061 4.108 4.170 -0.003 0.000 0.248 103 I C 2.301 178.443 176.117 0.041 0.000 1.134 103 I CA -0.311 61.013 61.300 0.039 0.000 1.519 103 I CB -0.177 37.848 38.000 0.041 0.000 1.598 103 I HN -0.047 nan 8.210 nan 0.000 0.442 104 H N 3.572 122.670 119.070 0.046 0.000 2.289 104 H HA -0.142 4.412 4.556 -0.003 0.000 0.294 104 H C -0.902 174.453 175.328 0.045 0.000 1.095 104 H CA 2.395 58.477 56.048 0.058 0.000 1.256 104 H CB -1.273 28.534 29.762 0.074 0.000 1.359 104 H HN 0.111 nan 8.280 nan 0.000 0.487 105 P HA -0.087 nan 4.420 nan 0.000 0.223 105 P C 1.653 178.853 177.300 -0.167 0.000 1.151 105 P CA 0.860 63.860 63.100 -0.167 0.000 0.787 105 P CB -0.093 31.622 31.700 0.024 0.000 0.788 106 I N -1.036 119.439 120.570 -0.159 0.000 2.546 106 I HA -0.066 4.103 4.170 -0.003 0.000 0.255 106 I C 0.955 177.148 176.117 0.126 0.000 1.163 106 I CA 1.292 62.512 61.300 -0.133 0.000 1.457 106 I CB -1.387 36.308 38.000 -0.508 0.000 1.092 106 I HN 0.009 nan 8.210 nan 0.000 0.434 107 N N 1.005 119.710 118.700 0.008 0.000 2.230 107 N HA 0.022 4.761 4.740 -0.003 0.000 0.202 107 N C 0.482 175.990 175.510 -0.003 0.000 1.119 107 N CA -0.043 53.038 53.050 0.051 0.000 0.851 107 N CB -0.272 38.170 38.487 -0.075 0.000 0.990 107 N HN 0.231 nan 8.380 nan 0.000 0.497 108 N N 1.571 120.212 118.700 -0.099 0.000 2.395 108 N HA -0.032 4.707 4.740 -0.003 0.000 0.246 108 N C 1.348 176.871 175.510 0.022 0.000 1.246 108 N CA 0.105 53.105 53.050 -0.084 0.000 0.879 108 N CB 0.767 39.182 38.487 -0.120 0.000 1.098 108 N HN 0.056 nan 8.380 nan 0.000 0.444 109 R N 2.377 122.903 120.500 0.043 0.000 2.113 109 R HA -0.248 4.091 4.340 -0.003 0.000 0.244 109 R C 1.948 178.283 176.300 0.059 0.000 1.142 109 R CA 2.118 58.252 56.100 0.057 0.000 0.953 109 R CB -0.127 30.188 30.300 0.024 0.000 0.860 109 R HN 0.738 nan 8.270 nan 0.000 0.438 110 R N 0.045 120.583 120.500 0.064 0.000 2.096 110 R HA -0.118 4.221 4.340 -0.003 0.000 0.235 110 R C 2.037 178.384 176.300 0.078 0.000 1.127 110 R CA 1.560 57.708 56.100 0.080 0.000 0.968 110 R CB -0.547 29.804 30.300 0.085 0.000 0.861 110 R HN 0.218 nan 8.270 nan 0.000 0.440 111 I N 1.996 122.590 120.570 0.041 0.000 2.202 111 I HA -0.180 3.988 4.170 -0.003 0.000 0.242 111 I C 2.572 178.665 176.117 -0.040 0.000 1.091 111 I CA 1.122 62.426 61.300 0.007 0.000 1.368 111 I CB -1.108 36.903 38.000 0.019 0.000 1.058 111 I HN 0.179 nan 8.210 nan 0.000 0.410 112 L N 0.137 121.334 121.223 -0.043 0.000 2.083 112 L HA -0.159 4.179 4.340 -0.003 0.000 0.209 112 L C 2.602 179.459 176.870 -0.023 0.000 1.083 112 L CA 1.109 55.899 54.840 -0.084 0.000 0.752 112 L CB -0.671 41.388 42.059 0.001 0.000 0.899 112 L HN 0.225 nan 8.230 nan 0.000 0.433 113 E N -0.210 120.007 120.200 0.027 0.000 2.077 113 E HA -0.250 4.099 4.350 -0.003 0.000 0.193 113 E C 2.031 178.648 176.600 0.028 0.000 0.989 113 E CA 1.418 57.836 56.400 0.029 0.000 0.800 113 E CB -0.332 29.393 29.700 0.042 0.000 0.746 113 E HN 0.504 nan 8.360 nan 0.000 0.452 114 Y N 1.352 121.619 120.300 -0.054 0.000 2.145 114 Y HA -0.207 4.341 4.550 -0.003 0.000 0.286 114 Y C 2.345 178.226 175.900 -0.032 0.000 1.145 114 Y CA 1.400 59.469 58.100 -0.053 0.000 1.148 114 Y CB -0.175 38.267 38.460 -0.030 0.000 0.981 114 Y HN -0.046 nan 8.280 nan 0.000 0.507 115 L N -0.373 120.950 121.223 0.167 0.000 2.042 115 L HA -0.275 4.064 4.340 -0.003 0.000 0.210 115 L C 2.545 179.450 176.870 0.058 0.000 1.076 115 L CA 1.601 56.510 54.840 0.114 0.000 0.749 115 L CB -0.626 41.302 42.059 -0.218 0.000 0.893 115 L HN 0.172 nan 8.230 nan 0.000 0.432 116 R N 0.196 120.691 120.500 -0.008 0.000 2.070 116 R HA -0.176 4.163 4.340 -0.003 0.000 0.233 116 R C 2.357 178.622 176.300 -0.058 0.000 1.137 116 R CA 1.585 57.674 56.100 -0.019 0.000 0.945 116 R CB -0.215 30.075 30.300 -0.016 0.000 0.845 116 R HN 0.229 nan 8.270 nan 0.000 0.430 117 K N -0.848 119.480 120.400 -0.120 0.000 2.186 117 K HA 0.020 4.339 4.320 -0.003 0.000 0.202 117 K C 1.571 177.997 176.600 -0.291 0.000 1.052 117 K CA 1.145 57.322 56.287 -0.183 0.000 0.965 117 K CB 0.475 32.861 32.500 -0.191 0.000 0.746 117 K HN 0.091 nan 8.250 nan 0.000 0.457 118 T N -0.764 113.524 114.554 -0.444 0.000 3.042 118 T HA 0.094 4.442 4.350 -0.003 0.000 0.245 118 T C 0.698 175.023 174.700 -0.625 0.000 1.029 118 T CA 0.503 62.199 62.100 -0.674 0.000 1.120 118 T CB 0.095 68.258 68.868 -1.176 0.000 0.917 118 T HN 0.027 nan 8.240 nan 0.000 0.467 119 F N 0.780 120.676 119.950 -0.090 0.000 2.678 119 F HA 0.455 4.980 4.527 -0.003 0.000 0.305 119 F C 1.765 177.540 175.800 -0.042 0.000 1.090 119 F CA -0.576 57.400 58.000 -0.041 0.000 1.272 119 F CB -0.087 38.903 39.000 -0.016 0.000 1.060 119 F HN 0.245 nan 8.300 nan 0.000 0.576 120 G N 1.114 109.947 108.800 0.056 0.000 2.203 120 G HA2 -0.212 3.746 3.960 -0.003 0.000 0.263 120 G HA3 -0.212 3.746 3.960 -0.003 0.000 0.263 120 G C 0.521 175.447 174.900 0.043 0.000 1.012 120 G CA 0.039 45.156 45.100 0.028 0.000 0.749 120 G HN 0.676 nan 8.290 nan 0.000 0.512 121 A N 0.382 123.235 122.820 0.055 0.000 2.546 121 A HA 0.477 4.795 4.320 -0.003 0.000 0.243 121 A C 0.817 178.416 177.584 0.024 0.000 1.063 121 A CA 0.822 52.880 52.037 0.034 0.000 0.757 121 A CB 0.255 19.257 19.000 0.002 0.000 0.991 121 A HN 0.926 nan 8.150 nan 0.000 0.503 122 D N 1.488 121.906 120.400 0.029 0.000 2.478 122 D HA 0.244 4.883 4.640 -0.003 0.000 0.263 122 D C 0.567 176.892 176.300 0.042 0.000 1.153 122 D CA -0.569 53.450 54.000 0.032 0.000 1.038 122 D CB 0.349 41.167 40.800 0.030 0.000 1.120 122 D HN 0.355 nan 8.370 nan 0.000 0.564 123 E N 0.065 120.295 120.200 0.051 0.000 2.110 123 E HA -0.122 4.226 4.350 -0.003 0.000 0.193 123 E C 1.916 178.566 176.600 0.082 0.000 0.988 123 E CA 1.605 58.049 56.400 0.073 0.000 0.804 123 E CB -0.824 28.921 29.700 0.075 0.000 0.745 123 E HN 0.622 nan 8.360 nan 0.000 0.458 124 A N 1.355 124.214 122.820 0.064 0.000 1.940 124 A HA -0.118 4.201 4.320 -0.003 0.000 0.219 124 A C 2.402 180.022 177.584 0.060 0.000 1.176 124 A CA 2.191 54.264 52.037 0.060 0.000 0.631 124 A CB -0.562 18.465 19.000 0.044 0.000 0.814 124 A HN 0.274 nan 8.150 nan 0.000 0.446 125 A N -0.174 122.679 122.820 0.055 0.000 1.898 125 A HA 0.006 4.325 4.320 -0.003 0.000 0.216 125 A C 2.009 179.643 177.584 0.082 0.000 1.181 125 A CA 1.395 53.467 52.037 0.059 0.000 0.620 125 A CB -0.440 18.588 19.000 0.045 0.000 0.819 125 A HN 0.394 nan 8.150 nan 0.000 0.442 126 I N 0.940 121.549 120.570 0.066 0.000 2.163 126 I HA -0.243 3.925 4.170 -0.003 0.000 0.243 126 I C 1.860 178.038 176.117 0.102 0.000 1.085 126 I CA 1.628 62.968 61.300 0.067 0.000 1.347 126 I CB -1.645 36.402 38.000 0.079 0.000 1.044 126 I HN 0.311 nan 8.210 nan 0.000 0.408 127 N N 1.140 119.914 118.700 0.122 0.000 2.188 127 N HA -0.084 4.655 4.740 -0.003 0.000 0.184 127 N C 1.894 177.429 175.510 0.041 0.000 1.018 127 N CA 1.488 54.612 53.050 0.124 0.000 0.858 127 N CB -0.328 38.260 38.487 0.168 0.000 0.989 127 N HN 0.373 nan 8.380 nan 0.000 0.426 128 A N 0.788 123.633 122.820 0.042 0.000 1.930 128 A HA -0.141 4.177 4.320 -0.003 0.000 0.217 128 A C 2.039 179.579 177.584 -0.075 0.000 1.175 128 A CA 0.925 52.952 52.037 -0.016 0.000 0.627 128 A CB -0.970 18.029 19.000 -0.000 0.000 0.815 128 A HN 0.557 nan 8.150 nan 0.000 0.443 129 W N 0.628 121.813 121.300 -0.191 0.000 2.332 129 W HA -0.258 4.400 4.660 -0.003 0.000 0.321 129 W C 2.095 178.412 176.519 -0.336 0.000 1.219 129 W CA 2.126 59.340 57.345 -0.219 0.000 1.277 129 W CB -0.876 28.568 29.460 -0.027 0.000 1.161 129 W HN 0.398 nan 8.180 nan 0.000 0.476 130 C N 0.956 120.227 119.300 -0.047 0.000 2.413 130 C HA -0.131 4.328 4.460 -0.003 0.000 0.276 130 C C 3.050 177.846 174.990 -0.324 0.000 1.248 130 C CA 1.668 60.519 59.018 -0.278 0.000 1.742 130 C CB -1.850 25.386 27.740 -0.840 0.000 2.017 130 C HN 0.595 nan 8.230 nan 0.000 0.481 131 G N -0.054 108.587 108.800 -0.264 0.000 2.432 131 G HA2 -0.179 3.779 3.960 -0.003 0.000 0.219 131 G HA3 -0.179 3.779 3.960 -0.003 0.000 0.219 131 G C 1.635 176.324 174.900 -0.351 0.000 1.135 131 G CA 1.613 46.577 45.100 -0.226 0.000 0.767 131 G HN 0.521 nan 8.290 nan 0.000 0.550 132 T N 0.392 114.585 114.554 -0.603 0.000 2.708 132 T HA -0.156 4.192 4.350 -0.003 0.000 0.266 132 T C 2.036 176.258 174.700 -0.798 0.000 1.037 132 T CA 1.502 63.083 62.100 -0.866 0.000 1.146 132 T CB -0.307 67.702 68.868 -1.431 0.000 0.865 132 T HN 0.658 nan 8.240 nan 0.000 0.435 133 W N 0.811 121.895 121.300 -0.360 0.000 2.453 133 W HA 0.250 4.908 4.660 -0.002 0.000 0.289 133 W C 2.072 178.415 176.519 -0.294 0.000 1.215 133 W CA -0.375 56.770 57.345 -0.334 0.000 1.297 133 W CB -0.538 28.674 29.460 -0.414 0.000 1.113 133 W HN 0.159 nan 8.180 nan 0.000 0.551 134 I N 0.331 120.774 120.570 -0.211 0.000 2.142 134 I HA -0.318 3.851 4.170 -0.003 0.000 0.240 134 I C 2.415 178.249 176.117 -0.472 0.000 1.078 134 I CA 1.499 62.514 61.300 -0.474 0.000 1.343 134 I CB -0.802 36.871 38.000 -0.546 0.000 1.046 134 I HN -0.140 nan 8.210 nan 0.000 0.405 135 S N 0.745 116.300 115.700 -0.242 0.000 2.368 135 S HA -0.184 4.285 4.470 -0.003 0.000 0.225 135 S C 2.272 176.895 174.600 0.038 0.000 1.030 135 S CA 1.346 59.536 58.200 -0.016 0.000 0.999 135 S CB -0.459 62.768 63.200 0.045 0.000 0.844 135 S HN 0.544 nan 8.310 nan 0.000 0.459 136 A N 1.538 124.347 122.820 -0.018 0.000 1.883 136 A HA 0.003 4.321 4.320 -0.003 0.000 0.217 136 A C 2.343 179.978 177.584 0.085 0.000 1.186 136 A CA 1.887 53.951 52.037 0.046 0.000 0.624 136 A CB -1.462 17.575 19.000 0.062 0.000 0.822 136 A HN 0.529 nan 8.150 nan 0.000 0.444 137 G N -1.578 107.259 108.800 0.062 0.000 2.402 137 G HA2 -0.087 3.871 3.960 -0.003 0.000 0.216 137 G HA3 -0.087 3.871 3.960 -0.003 0.000 0.216 137 G C 1.312 176.368 174.900 0.259 0.000 1.162 137 G CA 0.947 46.127 45.100 0.133 0.000 0.777 137 G HN 0.356 nan 8.290 nan 0.000 0.539 138 F N 1.844 121.708 119.950 -0.143 0.000 2.234 138 F HA 0.032 4.557 4.527 -0.003 0.000 0.299 138 F C 2.320 178.005 175.800 -0.191 0.000 1.087 138 F CA 0.417 58.189 58.000 -0.380 0.000 1.340 138 F CB -0.593 37.782 39.000 -1.041 0.000 1.031 138 F HN 0.104 nan 8.300 nan 0.000 0.500 139 D N 0.099 120.632 120.400 0.222 0.000 2.116 139 D HA -0.178 4.461 4.640 -0.003 0.000 0.193 139 D C 2.363 178.791 176.300 0.213 0.000 0.998 139 D CA 1.657 55.845 54.000 0.313 0.000 0.836 139 D CB -0.489 40.452 40.800 0.235 0.000 0.951 139 D HN 0.218 nan 8.370 nan 0.000 0.449 140 A N -0.466 122.460 122.820 0.177 0.000 1.897 140 A HA -0.150 4.169 4.320 -0.003 0.000 0.215 140 A C 2.203 179.867 177.584 0.133 0.000 1.181 140 A CA 0.937 53.053 52.037 0.132 0.000 0.620 140 A CB -1.001 18.065 19.000 0.110 0.000 0.821 140 A HN 0.296 nan 8.150 nan 0.000 0.443 141 Y N 0.360 120.693 120.300 0.054 0.000 2.097 141 Y HA -0.261 4.287 4.550 -0.003 0.000 0.282 141 Y C 2.537 178.436 175.900 -0.000 0.000 1.152 141 Y CA 2.394 60.503 58.100 0.015 0.000 1.136 141 Y CB -0.108 38.340 38.460 -0.020 0.000 0.975 141 Y HN 0.459 nan 8.280 nan 0.000 0.498 142 E N 0.180 120.530 120.200 0.251 0.000 2.085 142 E HA -0.228 4.121 4.350 -0.003 0.000 0.194 142 E C 2.146 178.824 176.600 0.131 0.000 0.994 142 E CA 1.474 57.993 56.400 0.198 0.000 0.801 142 E CB -0.475 29.401 29.700 0.292 0.000 0.743 142 E HN 0.475 nan 8.360 nan 0.000 0.453 143 A N 0.307 123.198 122.820 0.118 0.000 1.940 143 A HA -0.151 4.167 4.320 -0.003 0.000 0.219 143 A C 2.239 179.842 177.584 0.031 0.000 1.176 143 A CA 1.476 53.556 52.037 0.071 0.000 0.631 143 A CB -0.644 18.398 19.000 0.069 0.000 0.814 143 A HN 0.361 nan 8.150 nan 0.000 0.446 144 L N -0.834 120.391 121.223 0.003 0.000 2.131 144 L HA -0.065 4.273 4.340 -0.003 0.000 0.206 144 L C 2.416 179.264 176.870 -0.036 0.000 1.087 144 L CA 0.561 55.376 54.840 -0.042 0.000 0.767 144 L CB -0.383 41.605 42.059 -0.118 0.000 0.917 144 L HN 0.356 nan 8.230 nan 0.000 0.441 145 L N -0.310 120.901 121.223 -0.019 0.000 2.083 145 L HA -0.182 4.157 4.340 -0.003 0.000 0.209 145 L C 2.795 179.668 176.870 0.006 0.000 1.083 145 L CA 1.103 55.947 54.840 0.006 0.000 0.752 145 L CB -0.716 41.378 42.059 0.058 0.000 0.899 145 L HN 0.252 nan 8.230 nan 0.000 0.433 146 A N -0.039 122.791 122.820 0.016 0.000 2.014 146 A HA -0.085 4.233 4.320 -0.003 0.000 0.218 146 A C 1.987 179.570 177.584 -0.001 0.000 1.163 146 A CA 1.492 53.536 52.037 0.011 0.000 0.652 146 A CB -0.487 18.527 19.000 0.023 0.000 0.808 146 A HN 0.344 nan 8.150 nan 0.000 0.449 147 V N -2.832 117.080 119.914 -0.004 0.000 3.596 147 V HA 0.205 4.323 4.120 -0.003 0.000 0.289 147 V C -0.003 176.081 176.094 -0.016 0.000 1.336 147 V CA 0.243 62.538 62.300 -0.008 0.000 1.137 147 V CB -0.268 31.553 31.823 -0.003 0.000 0.966 147 V HN 0.297 nan 8.190 nan 0.000 0.428 148 D N 1.907 122.292 120.400 -0.025 0.000 2.396 148 D HA 0.381 5.020 4.640 -0.003 0.000 0.225 148 D C -1.531 174.734 176.300 -0.059 0.000 1.121 148 D CA -1.998 51.975 54.000 -0.046 0.000 0.853 148 D CB 2.123 42.889 40.800 -0.057 0.000 1.043 148 D HN 0.186 nan 8.370 nan 0.000 0.500 149 P HA 0.015 nan 4.420 nan 0.000 0.218 149 P C 0.536 177.792 177.300 -0.074 0.000 1.152 149 P CA 0.793 63.860 63.100 -0.055 0.000 0.826 149 P CB 0.361 32.035 31.700 -0.043 0.000 0.790 150 K N -0.544 119.794 120.400 -0.103 0.000 2.437 150 K HA 0.098 4.416 4.320 -0.003 0.000 0.198 150 K C 0.832 177.333 176.600 -0.165 0.000 1.024 150 K CA -0.256 55.956 56.287 -0.125 0.000 1.148 150 K CB 0.180 32.600 32.500 -0.134 0.000 0.860 150 K HN 0.068 nan 8.250 nan 0.000 0.515 151 R N 0.897 121.303 120.500 -0.157 0.000 2.491 151 R HA 0.054 4.392 4.340 -0.003 0.000 0.283 151 R C 0.531 176.765 176.300 -0.110 0.000 1.072 151 R CA -0.020 55.988 56.100 -0.154 0.000 1.048 151 R CB 0.622 30.856 30.300 -0.111 0.000 0.983 151 R HN 0.194 nan 8.270 nan 0.000 0.450 152 G N 2.491 111.229 108.800 -0.102 0.000 3.329 152 G HA2 0.044 4.003 3.960 -0.003 0.000 0.180 152 G HA3 0.044 4.003 3.960 -0.003 0.000 0.180 152 G C 0.412 175.207 174.900 -0.174 0.000 1.640 152 G CA -0.315 44.718 45.100 -0.112 0.000 1.018 152 G HN 0.613 nan 8.290 nan 0.000 0.581 153 R N -1.243 119.055 120.500 -0.336 0.000 2.200 153 R HA 0.172 4.511 4.340 -0.003 0.000 0.208 153 R C 0.193 176.132 176.300 -0.602 0.000 1.033 153 R CA 0.516 56.269 56.100 -0.578 0.000 1.000 153 R CB -0.055 29.693 30.300 -0.920 0.000 0.906 153 R HN 0.442 nan 8.270 nan 0.000 0.462 154 Y N -1.458 118.842 120.300 -0.000 0.000 2.782 154 Y HA 0.255 4.803 4.550 -0.002 0.000 0.329 154 Y C 1.820 177.758 175.900 0.063 0.000 1.192 154 Y CA -1.008 57.106 58.100 0.024 0.000 1.216 154 Y CB 0.270 38.758 38.460 0.047 0.000 1.447 154 Y HN -0.295 nan 8.280 nan 0.000 0.616 155 S N -0.221 115.664 115.700 0.308 0.000 2.383 155 S HA -0.081 4.387 4.470 -0.003 0.000 0.227 155 S C -0.345 174.405 174.600 0.250 0.000 1.026 155 S CA 1.162 59.517 58.200 0.257 0.000 0.981 155 S CB -0.202 63.179 63.200 0.303 0.000 0.818 155 S HN 0.431 nan 8.310 nan 0.000 0.472 156 F N 0.278 120.292 119.950 0.106 0.000 2.585 156 F HA 0.530 5.056 4.527 -0.002 0.000 0.319 156 F C 0.380 176.236 175.800 0.093 0.000 1.165 156 F CA 0.268 58.305 58.000 0.063 0.000 0.949 156 F CB 0.771 39.791 39.000 0.034 0.000 1.218 156 F HN 0.338 nan 8.300 nan 0.000 0.453 157 G N 5.034 113.641 108.800 -0.322 0.000 2.569 157 G HA2 -0.322 3.636 3.960 -0.003 0.000 0.259 157 G HA3 -0.322 3.636 3.960 -0.003 0.000 0.259 157 G C -0.275 174.655 174.900 0.050 0.000 1.263 157 G CA 0.481 45.491 45.100 -0.151 0.000 0.928 157 G HN 0.885 nan 8.290 nan 0.000 0.572 158 D N 0.099 120.573 120.400 0.124 0.000 2.599 158 D HA 0.423 5.062 4.640 -0.003 0.000 0.249 158 D C 0.906 177.443 176.300 0.394 0.000 1.313 158 D CA 1.051 55.177 54.000 0.210 0.000 0.815 158 D CB 0.141 40.984 40.800 0.071 0.000 1.077 158 D HN 0.812 nan 8.370 nan 0.000 0.492 159 T N -2.321 112.426 114.554 0.321 0.000 2.908 159 T HA 0.705 5.054 4.350 -0.003 0.000 0.290 159 T C -2.860 171.814 174.700 -0.044 0.000 1.034 159 T CA -2.243 59.942 62.100 0.142 0.000 1.010 159 T CB 2.028 70.954 68.868 0.096 0.000 1.068 159 T HN -0.265 nan 8.240 nan 0.000 0.481 160 P HA 0.298 nan 4.420 nan 0.000 0.268 160 P C -0.004 177.299 177.300 0.004 0.000 1.204 160 P CA -0.044 62.887 63.100 -0.281 0.000 0.768 160 P CB 0.522 32.111 31.700 -0.185 0.000 0.842 161 T N -0.838 113.771 114.554 0.091 0.000 2.858 161 T HA 0.382 4.731 4.350 -0.003 0.000 0.285 161 T C 1.106 175.881 174.700 0.125 0.000 1.052 161 T CA -0.819 61.340 62.100 0.099 0.000 1.009 161 T CB 0.385 69.313 68.868 0.100 0.000 1.241 161 T HN 0.149 nan 8.240 nan 0.000 0.542 162 L N -0.247 121.036 121.223 0.100 0.000 2.191 162 L HA 0.261 4.599 4.340 -0.003 0.000 0.212 162 L C 2.679 179.696 176.870 0.245 0.000 1.103 162 L CA 1.748 56.688 54.840 0.167 0.000 0.769 162 L CB -1.868 40.284 42.059 0.156 0.000 0.908 162 L HN 0.793 nan 8.230 nan 0.000 0.438 163 A N 0.436 123.341 122.820 0.142 0.000 1.908 163 A HA -0.224 4.095 4.320 -0.003 0.000 0.218 163 A C 2.026 179.793 177.584 0.304 0.000 1.181 163 A CA 2.002 54.145 52.037 0.176 0.000 0.627 163 A CB -0.873 18.208 19.000 0.135 0.000 0.818 163 A HN 0.588 nan 8.150 nan 0.000 0.445 164 D N -0.328 120.241 120.400 0.282 0.000 2.178 164 D HA -0.125 4.514 4.640 -0.003 0.000 0.201 164 D C 2.001 178.511 176.300 0.350 0.000 0.980 164 D CA 1.442 55.621 54.000 0.298 0.000 0.842 164 D CB -0.554 40.424 40.800 0.296 0.000 0.948 164 D HN 0.480 nan 8.370 nan 0.000 0.472 165 C N 0.284 119.761 119.300 0.295 0.000 2.422 165 C HA -0.142 4.317 4.460 -0.003 0.000 0.279 165 C C 2.544 177.577 174.990 0.072 0.000 1.305 165 C CA 0.263 59.359 59.018 0.131 0.000 1.757 165 C CB -1.383 26.385 27.740 0.048 0.000 1.962 165 C HN 0.378 nan 8.230 nan 0.000 0.499 166 Y N -0.433 119.894 120.300 0.044 0.000 2.301 166 Y HA 0.010 4.559 4.550 -0.003 0.000 0.295 166 Y C 2.332 178.246 175.900 0.024 0.000 1.119 166 Y CA 0.508 58.627 58.100 0.032 0.000 1.162 166 Y CB -0.354 38.154 38.460 0.080 0.000 1.046 166 Y HN 0.136 nan 8.280 nan 0.000 0.538 167 L N -0.505 120.833 121.223 0.192 0.000 1.994 167 L HA -0.158 4.181 4.340 -0.003 0.000 0.208 167 L C 2.151 179.021 176.870 -0.000 0.000 1.071 167 L CA 1.486 56.318 54.840 -0.012 0.000 0.745 167 L CB -0.852 41.124 42.059 -0.139 0.000 0.892 167 L HN 0.011 nan 8.230 nan 0.000 0.431 168 V N 0.429 120.366 119.914 0.039 0.000 2.287 168 V HA -0.207 3.912 4.120 -0.003 0.000 0.248 168 V C -0.089 176.007 176.094 0.003 0.000 1.053 168 V CA 2.303 64.627 62.300 0.041 0.000 1.027 168 V CB -1.882 30.034 31.823 0.155 0.000 0.646 168 V HN 0.366 nan 8.190 nan 0.000 0.447 169 P HA -0.187 nan 4.420 nan 0.000 0.216 169 P C 1.687 179.054 177.300 0.112 0.000 1.150 169 P CA 1.329 64.373 63.100 -0.094 0.000 0.837 169 P CB 0.029 31.596 31.700 -0.221 0.000 0.786 170 Q N -0.280 119.597 119.800 0.127 0.000 2.083 170 Q HA -0.084 4.255 4.340 -0.003 0.000 0.198 170 Q C 1.949 178.123 176.000 0.290 0.000 0.969 170 Q CA 1.406 57.337 55.803 0.213 0.000 0.838 170 Q CB -1.281 27.618 28.738 0.267 0.000 0.900 170 Q HN -0.009 nan 8.270 nan 0.000 0.436 171 V N 0.944 121.041 119.914 0.305 0.000 2.332 171 V HA -0.239 3.880 4.120 -0.003 0.000 0.248 171 V C 2.275 178.491 176.094 0.203 0.000 1.055 171 V CA 2.058 64.530 62.300 0.287 0.000 1.038 171 V CB -0.707 31.186 31.823 0.117 0.000 0.651 171 V HN 0.419 nan 8.190 nan 0.000 0.450 172 E N 0.521 120.826 120.200 0.175 0.000 2.051 172 E HA -0.206 4.143 4.350 -0.003 0.000 0.192 172 E C 2.434 179.097 176.600 0.106 0.000 0.991 172 E CA 1.853 58.340 56.400 0.144 0.000 0.799 172 E CB -0.641 29.175 29.700 0.194 0.000 0.748 172 E HN 0.448 nan 8.360 nan 0.000 0.449 173 S N -0.635 115.148 115.700 0.139 0.000 2.359 173 S HA -0.168 4.301 4.470 -0.003 0.000 0.224 173 S C 2.065 176.789 174.600 0.208 0.000 1.035 173 S CA 1.646 59.938 58.200 0.152 0.000 1.018 173 S CB -0.705 62.637 63.200 0.237 0.000 0.876 173 S HN 0.470 nan 8.310 nan 0.000 0.448 174 A N 1.785 124.718 122.820 0.188 0.000 1.917 174 A HA -0.160 4.158 4.320 -0.003 0.000 0.219 174 A C 2.248 179.929 177.584 0.162 0.000 1.182 174 A CA 1.711 53.846 52.037 0.163 0.000 0.633 174 A CB -0.673 18.411 19.000 0.140 0.000 0.819 174 A HN 0.650 nan 8.150 nan 0.000 0.448 175 R N -1.279 119.297 120.500 0.127 0.000 2.115 175 R HA -0.038 4.300 4.340 -0.003 0.000 0.230 175 R C 2.288 178.601 176.300 0.022 0.000 1.111 175 R CA 0.961 57.110 56.100 0.083 0.000 0.976 175 R CB -0.236 30.109 30.300 0.075 0.000 0.870 175 R HN 0.342 nan 8.270 nan 0.000 0.445 176 R N 0.068 120.538 120.500 -0.051 0.000 2.092 176 R HA -0.062 4.276 4.340 -0.003 0.000 0.231 176 R C 1.386 177.518 176.300 -0.280 0.000 1.119 176 R CA 1.154 57.120 56.100 -0.223 0.000 0.970 176 R CB -0.316 29.741 30.300 -0.404 0.000 0.864 176 R HN 0.202 nan 8.270 nan 0.000 0.440 177 F N 2.127 122.094 119.950 0.028 0.000 2.664 177 F HA 0.119 4.645 4.527 -0.003 0.000 0.301 177 F C 0.448 176.264 175.800 0.026 0.000 1.126 177 F CA -0.167 57.851 58.000 0.029 0.000 1.373 177 F CB -0.094 38.923 39.000 0.030 0.000 1.042 177 F HN -0.065 nan 8.300 nan 0.000 0.535 178 Q N -1.270 118.617 119.800 0.145 0.000 2.481 178 Q HA -0.179 4.160 4.340 -0.003 0.000 0.272 178 Q C -0.298 175.767 176.000 0.109 0.000 1.157 178 Q CA 0.345 56.211 55.803 0.105 0.000 0.935 178 Q CB -2.568 26.224 28.738 0.089 0.000 1.338 178 Q HN 0.210 nan 8.270 nan 0.000 0.494 179 V N 1.746 121.737 119.914 0.127 0.000 2.470 179 V HA 0.092 4.211 4.120 -0.003 0.000 0.276 179 V C 0.754 176.927 176.094 0.130 0.000 1.040 179 V CA -0.157 62.209 62.300 0.110 0.000 1.008 179 V CB 1.183 33.058 31.823 0.088 0.000 0.990 179 V HN 0.196 nan 8.190 nan 0.000 0.477 180 D N 4.656 125.122 120.400 0.110 0.000 2.382 180 D HA 0.103 4.742 4.640 -0.003 0.000 0.259 180 D C 0.579 176.976 176.300 0.161 0.000 1.224 180 D CA 0.242 54.302 54.000 0.100 0.000 0.894 180 D CB 0.743 41.572 40.800 0.049 0.000 1.127 180 D HN 0.479 nan 8.370 nan 0.000 0.487 181 L N 3.253 124.582 121.223 0.178 0.000 2.700 181 L HA 0.081 4.419 4.340 -0.003 0.000 0.234 181 L C 1.954 178.884 176.870 0.099 0.000 1.156 181 L CA -0.169 54.842 54.840 0.285 0.000 0.946 181 L CB -0.110 42.141 42.059 0.320 0.000 1.216 181 L HN 0.397 nan 8.230 nan 0.000 0.493 182 T N 0.861 115.415 114.554 0.001 0.000 2.653 182 T HA -0.133 4.215 4.350 -0.003 0.000 0.268 182 T C -0.571 174.032 174.700 -0.160 0.000 1.035 182 T CA 1.505 63.572 62.100 -0.056 0.000 1.154 182 T CB -1.056 67.781 68.868 -0.051 0.000 0.862 182 T HN 0.261 nan 8.240 nan 0.000 0.441 183 P HA 0.015 nan 4.420 nan 0.000 0.239 183 P C -0.418 176.509 177.300 -0.622 0.000 1.184 183 P CA 0.755 63.523 63.100 -0.553 0.000 0.760 183 P CB -0.286 30.947 31.700 -0.779 0.000 0.884 184 Y N -1.062 119.260 120.300 0.038 0.000 2.553 184 Y HA 0.286 4.835 4.550 -0.002 0.000 0.369 184 Y C -1.414 174.476 175.900 -0.017 0.000 0.964 184 Y CA -3.058 55.048 58.100 0.010 0.000 1.156 184 Y CB 0.007 38.465 38.460 -0.004 0.000 1.218 184 Y HN 0.025 nan 8.280 nan 0.000 0.630 185 P HA -0.197 nan 4.420 nan 0.000 0.216 185 P C 1.367 178.685 177.300 0.030 0.000 1.153 185 P CA 1.544 64.664 63.100 0.033 0.000 0.858 185 P CB 0.589 32.294 31.700 0.009 0.000 0.789 186 L N -1.278 119.971 121.223 0.043 0.000 2.056 186 L HA -0.096 4.242 4.340 -0.003 0.000 0.207 186 L C 2.846 179.721 176.870 0.008 0.000 1.078 186 L CA 1.127 55.983 54.840 0.026 0.000 0.749 186 L CB -0.832 41.252 42.059 0.042 0.000 0.901 186 L HN -0.158 nan 8.230 nan 0.000 0.433 187 I N -0.408 120.155 120.570 -0.011 0.000 2.226 187 I HA -0.278 3.891 4.170 -0.003 0.000 0.245 187 I C 2.807 178.859 176.117 -0.107 0.000 1.100 187 I CA 1.273 62.489 61.300 -0.140 0.000 1.374 187 I CB -0.244 37.510 38.000 -0.411 0.000 1.057 187 I HN 0.188 nan 8.210 nan 0.000 0.413 188 R N 0.472 120.950 120.500 -0.037 0.000 2.096 188 R HA -0.129 4.209 4.340 -0.003 0.000 0.235 188 R C 2.395 178.681 176.300 -0.024 0.000 1.127 188 R CA 1.450 57.542 56.100 -0.013 0.000 0.968 188 R CB -0.369 29.946 30.300 0.026 0.000 0.861 188 R HN 0.370 nan 8.270 nan 0.000 0.440 189 A N 0.456 123.260 122.820 -0.028 0.000 1.929 189 A HA -0.074 4.244 4.320 -0.003 0.000 0.216 189 A C 2.299 179.844 177.584 -0.065 0.000 1.176 189 A CA 1.029 53.039 52.037 -0.045 0.000 0.628 189 A CB -0.345 18.627 19.000 -0.047 0.000 0.816 189 A HN 0.100 nan 8.150 nan 0.000 0.444 190 V N 0.608 120.491 119.914 -0.051 0.000 2.295 190 V HA -0.276 3.842 4.120 -0.003 0.000 0.246 190 V C 2.354 178.425 176.094 -0.039 0.000 1.049 190 V CA 2.551 64.832 62.300 -0.031 0.000 1.024 190 V CB -0.790 31.049 31.823 0.027 0.000 0.648 190 V HN 0.754 nan 8.190 nan 0.000 0.447 191 D N 0.177 120.541 120.400 -0.059 0.000 2.117 191 D HA -0.145 4.494 4.640 -0.003 0.000 0.197 191 D C 2.075 178.338 176.300 -0.060 0.000 0.987 191 D CA 1.498 55.459 54.000 -0.065 0.000 0.829 191 D CB -0.151 40.623 40.800 -0.043 0.000 0.961 191 D HN 0.374 nan 8.370 nan 0.000 0.460 192 A N 0.231 123.026 122.820 -0.042 0.000 1.930 192 A HA 0.119 4.437 4.320 -0.003 0.000 0.217 192 A C 2.328 179.888 177.584 -0.040 0.000 1.175 192 A CA 1.845 53.863 52.037 -0.031 0.000 0.627 192 A CB -0.888 18.098 19.000 -0.023 0.000 0.815 192 A HN 0.330 nan 8.150 nan 0.000 0.443 193 A N -1.046 121.740 122.820 -0.057 0.000 1.898 193 A HA -0.123 4.196 4.320 -0.003 0.000 0.216 193 A C 2.267 179.873 177.584 0.037 0.000 1.181 193 A CA 1.551 53.564 52.037 -0.040 0.000 0.620 193 A CB -1.182 17.705 19.000 -0.189 0.000 0.819 193 A HN 0.574 nan 8.150 nan 0.000 0.442 194 C N -0.901 118.342 119.300 -0.095 0.000 2.429 194 C HA 0.021 4.479 4.460 -0.003 0.000 0.277 194 C C 2.810 177.568 174.990 -0.387 0.000 1.262 194 C CA 0.622 59.305 59.018 -0.559 0.000 1.733 194 C CB -1.540 25.541 27.740 -1.099 0.000 2.010 194 C HN 0.695 nan 8.230 nan 0.000 0.483 195 G N -0.365 108.347 108.800 -0.148 0.000 2.708 195 G HA2 -0.133 3.825 3.960 -0.003 0.000 0.210 195 G HA3 -0.133 3.825 3.960 -0.003 0.000 0.210 195 G C 1.405 176.330 174.900 0.041 0.000 1.141 195 G CA 0.549 45.651 45.100 0.003 0.000 0.788 195 G HN 0.517 nan 8.290 nan 0.000 0.531 196 E N -0.480 119.736 120.200 0.028 0.000 2.447 196 E HA 0.208 4.556 4.350 -0.003 0.000 0.195 196 E C 0.824 177.475 176.600 0.084 0.000 1.028 196 E CA -0.139 56.292 56.400 0.052 0.000 0.876 196 E CB 0.031 29.759 29.700 0.046 0.000 0.885 196 E HN 0.328 nan 8.360 nan 0.000 0.500 197 L N 0.706 121.998 121.223 0.117 0.000 2.289 197 L HA 0.225 4.564 4.340 -0.003 0.000 0.285 197 L C 1.080 178.072 176.870 0.202 0.000 1.049 197 L CA -0.443 54.502 54.840 0.175 0.000 0.804 197 L CB 1.429 43.639 42.059 0.252 0.000 1.195 197 L HN -0.070 nan 8.230 nan 0.000 0.428 198 D N 2.732 123.215 120.400 0.139 0.000 2.133 198 D HA -0.254 4.384 4.640 -0.003 0.000 0.192 198 D C 1.974 178.344 176.300 0.116 0.000 1.001 198 D CA 2.087 56.150 54.000 0.106 0.000 0.844 198 D CB 0.396 41.236 40.800 0.067 0.000 0.944 198 D HN 0.691 nan 8.370 nan 0.000 0.447 199 A N -0.823 122.067 122.820 0.116 0.000 1.917 199 A HA -0.156 4.163 4.320 -0.003 0.000 0.219 199 A C 2.205 179.791 177.584 0.004 0.000 1.182 199 A CA 1.498 53.555 52.037 0.033 0.000 0.633 199 A CB -1.176 17.802 19.000 -0.037 0.000 0.819 199 A HN 0.392 nan 8.150 nan 0.000 0.448 200 F N -0.577 119.411 119.950 0.064 0.000 2.163 200 F HA -0.054 4.472 4.527 -0.002 0.000 0.297 200 F C 2.598 178.465 175.800 0.112 0.000 1.094 200 F CA 1.493 59.552 58.000 0.098 0.000 1.290 200 F CB -0.271 38.781 39.000 0.086 0.000 1.017 200 F HN 0.070 nan 8.300 nan 0.000 0.483 201 R N 0.119 120.778 120.500 0.264 0.000 2.091 201 R HA -0.164 4.175 4.340 -0.003 0.000 0.238 201 R C 2.189 178.549 176.300 0.100 0.000 1.136 201 R CA 1.546 57.740 56.100 0.157 0.000 0.959 201 R CB -0.427 29.941 30.300 0.114 0.000 0.856 201 R HN 0.236 nan 8.270 nan 0.000 0.437 202 R N -0.133 120.418 120.500 0.085 0.000 2.189 202 R HA -0.005 4.333 4.340 -0.003 0.000 0.218 202 R C 2.000 178.339 176.300 0.064 0.000 1.074 202 R CA 1.082 57.212 56.100 0.050 0.000 0.991 202 R CB -0.000 30.320 30.300 0.034 0.000 0.883 202 R HN 0.208 nan 8.270 nan 0.000 0.457 203 A N 0.867 123.744 122.820 0.096 0.000 2.132 203 A HA 0.296 4.615 4.320 -0.003 0.000 0.213 203 A C 0.980 178.568 177.584 0.008 0.000 1.154 203 A CA 0.238 52.349 52.037 0.123 0.000 0.753 203 A CB 0.072 19.164 19.000 0.153 0.000 0.826 203 A HN 0.289 nan 8.150 nan 0.000 0.469 204 A N 0.773 123.585 122.820 -0.013 0.000 2.540 204 A HA 0.385 4.704 4.320 -0.003 0.000 0.239 204 A C -0.953 176.501 177.584 -0.217 0.000 1.061 204 A CA -0.532 51.384 52.037 -0.200 0.000 0.758 204 A CB -0.080 18.918 19.000 -0.003 0.000 0.991 204 A HN 0.206 nan 8.150 nan 0.000 0.502 205 P HA -0.214 nan 4.420 nan 0.000 0.216 205 P C 1.545 178.966 177.300 0.202 0.000 1.153 205 P CA 2.395 65.454 63.100 -0.069 0.000 0.858 205 P CB 0.128 31.711 31.700 -0.195 0.000 0.789 206 A N -0.484 122.420 122.820 0.140 0.000 2.121 206 A HA 0.031 4.350 4.320 -0.003 0.000 0.218 206 A C 2.098 179.681 177.584 -0.001 0.000 1.154 206 A CA 1.585 53.704 52.037 0.137 0.000 0.679 206 A CB -1.275 17.782 19.000 0.096 0.000 0.795 206 A HN 0.215 nan 8.150 nan 0.000 0.458 207 A N -1.199 121.609 122.820 -0.021 0.000 2.251 207 A HA 0.244 4.562 4.320 -0.003 0.000 0.209 207 A C 0.784 178.291 177.584 -0.128 0.000 1.187 207 A CA -0.033 51.965 52.037 -0.064 0.000 0.823 207 A CB -0.030 18.950 19.000 -0.034 0.000 0.846 207 A HN 0.424 nan 8.150 nan 0.000 0.486 208 Q N -0.347 119.364 119.800 -0.148 0.000 2.306 208 Q HA 0.266 4.604 4.340 -0.003 0.000 0.241 208 Q C -1.874 173.858 176.000 -0.445 0.000 0.948 208 Q CA -2.432 53.186 55.803 -0.309 0.000 0.886 208 Q CB 0.253 28.892 28.738 -0.165 0.000 1.227 208 Q HN 0.080 nan 8.270 nan 0.000 0.457 209 P HA -0.127 nan 4.420 nan 0.000 0.218 209 P C 0.244 177.311 177.300 -0.388 0.000 1.149 209 P CA 1.207 64.031 63.100 -0.460 0.000 0.817 209 P CB 0.267 31.687 31.700 -0.467 0.000 0.785 210 D N -1.126 119.024 120.400 -0.415 0.000 2.336 210 D HA -0.001 4.638 4.640 -0.003 0.000 0.228 210 D C 0.039 175.755 176.300 -0.973 0.000 1.120 210 D CA -0.060 53.699 54.000 -0.402 0.000 0.839 210 D CB -0.682 40.057 40.800 -0.101 0.000 0.932 210 D HN 0.117 nan 8.370 nan 0.000 0.509 211 S N -0.443 114.605 115.700 -1.087 0.000 2.592 211 S HA 0.567 5.035 4.470 -0.003 0.000 0.271 211 S C 0.721 174.617 174.600 -1.174 0.000 1.326 211 S CA -0.586 56.536 58.200 -1.798 0.000 1.024 211 S CB 1.563 64.193 63.200 -0.950 0.000 0.921 211 S HN 0.368 nan 8.310 nan 0.000 0.527 212 A N 0.000 122.088 122.820 -1.220 0.000 2.254 212 A HA 0.000 4.318 4.320 -0.003 0.000 0.244 212 A CA 0.000 51.767 52.037 -0.450 0.000 0.836 212 A CB 0.000 18.924 19.000 -0.126 0.000 0.831 212 A HN 0.000 nan 8.150 nan 0.000 0.486