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 2yyb_1_A DATA FIRST_RESID 1 DATA SEQUENCE MDRDELVRYL DAYLRIQDFP QDPSLNGLQV EGKRTVRKVG AAVDAGEAIF DATA SEQUENCE RKALEEEVDF LIVHHGLFWG KPFPIVGHHK RRLETLFQGG INLYAAHLPL DATA SEQUENCE DAHEEVGNNF VLARELGLVD LTPWDVGVKG RFPQPTPLLQ VADRLGQLTG DATA SEQUENCE MQPLVHQGGL DHVETVILVS GSGTGLLPKV DADLFVTGEP KHSVFHETFE DATA SEQUENCE RGLNVIYAGH YDTETFGVKA LAAHLEARFG LPWVFLDHPT GL 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 0.000 176.201 176.300 -0.164 0.000 1.140 1 M CA 0.000 55.190 55.300 -0.183 0.000 0.988 1 M CB 0.000 32.410 32.600 -0.317 0.000 1.302 2 D N 3.227 123.528 120.400 -0.165 0.000 2.371 2 D HA 0.143 4.784 4.640 0.001 0.000 0.256 2 D C 0.939 177.156 176.300 -0.139 0.000 1.193 2 D CA 0.229 54.158 54.000 -0.117 0.000 0.881 2 D CB 1.059 41.802 40.800 -0.096 0.000 1.143 2 D HN 0.630 nan 8.370 nan 0.000 0.473 3 R N 3.584 124.043 120.500 -0.068 0.000 2.105 3 R HA -0.165 4.175 4.340 0.001 0.000 0.239 3 R C 0.358 176.659 176.300 0.002 0.000 1.135 3 R CA 1.350 57.441 56.100 -0.015 0.000 0.967 3 R CB -0.118 30.247 30.300 0.109 0.000 0.861 3 R HN 0.521 nan 8.270 nan 0.000 0.442 4 D N 0.710 121.110 120.400 0.001 0.000 2.219 4 D HA -0.121 4.519 4.640 0.001 0.000 0.205 4 D C 1.672 177.966 176.300 -0.009 0.000 0.970 4 D CA 1.108 55.119 54.000 0.019 0.000 0.851 4 D CB -0.035 40.775 40.800 0.016 0.000 0.943 4 D HN 0.527 nan 8.370 nan 0.000 0.488 5 E N 0.327 120.483 120.200 -0.073 0.000 2.112 5 E HA -0.009 4.341 4.350 0.001 0.000 0.190 5 E C 2.266 178.780 176.600 -0.144 0.000 0.979 5 E CA -0.044 56.299 56.400 -0.096 0.000 0.814 5 E CB 0.110 29.717 29.700 -0.155 0.000 0.762 5 E HN 0.183 nan 8.360 nan 0.000 0.460 6 L N 1.061 122.119 121.223 -0.275 0.000 2.046 6 L HA -0.180 4.161 4.340 0.001 0.000 0.208 6 L C 2.360 179.120 176.870 -0.184 0.000 1.077 6 L CA 1.145 55.743 54.840 -0.402 0.000 0.747 6 L CB -0.135 41.500 42.059 -0.707 0.000 0.896 6 L HN 0.079 nan 8.230 nan 0.000 0.432 7 V N -0.388 119.509 119.914 -0.029 0.000 2.343 7 V HA -0.286 3.834 4.120 0.001 0.000 0.247 7 V C 2.583 178.763 176.094 0.143 0.000 1.051 7 V CA 1.744 64.130 62.300 0.143 0.000 1.036 7 V CB -0.598 31.383 31.823 0.262 0.000 0.654 7 V HN 0.424 nan 8.190 nan 0.000 0.451 8 R N -1.171 119.392 120.500 0.105 0.000 2.073 8 R HA -0.199 4.141 4.340 0.001 0.000 0.234 8 R C 2.331 178.720 176.300 0.148 0.000 1.134 8 R CA 2.080 58.251 56.100 0.118 0.000 0.952 8 R CB -0.566 29.789 30.300 0.092 0.000 0.850 8 R HN 0.620 nan 8.270 nan 0.000 0.433 9 Y N 1.041 121.352 120.300 0.018 0.000 2.097 9 Y HA -0.247 4.303 4.550 0.000 0.000 0.282 9 Y C 1.777 177.744 175.900 0.112 0.000 1.152 9 Y CA 1.808 59.947 58.100 0.065 0.000 1.136 9 Y CB -0.441 38.044 38.460 0.042 0.000 0.975 9 Y HN 0.008 nan 8.280 nan 0.000 0.498 10 L N -0.065 121.179 121.223 0.035 0.000 2.013 10 L HA -0.286 4.054 4.340 0.001 0.000 0.212 10 L C 2.147 179.081 176.870 0.107 0.000 1.073 10 L CA 1.740 56.564 54.840 -0.026 0.000 0.753 10 L CB -0.733 41.169 42.059 -0.261 0.000 0.890 10 L HN 0.243 nan 8.230 nan 0.000 0.432 11 D N -0.011 120.499 120.400 0.183 0.000 2.178 11 D HA -0.153 4.487 4.640 0.001 0.000 0.201 11 D C 2.149 178.515 176.300 0.109 0.000 0.980 11 D CA 1.462 55.578 54.000 0.195 0.000 0.842 11 D CB -0.018 40.892 40.800 0.184 0.000 0.948 11 D HN 0.365 nan 8.370 nan 0.000 0.472 12 A N 0.192 123.046 122.820 0.057 0.000 1.840 12 A HA -0.187 4.134 4.320 0.001 0.000 0.214 12 A C 2.205 179.797 177.584 0.013 0.000 1.198 12 A CA 1.064 53.122 52.037 0.034 0.000 0.608 12 A CB -1.167 17.851 19.000 0.030 0.000 0.839 12 A HN 0.262 nan 8.150 nan 0.000 0.443 13 Y N 0.651 120.785 120.300 -0.276 0.000 2.207 13 Y HA -0.145 4.405 4.550 0.000 0.000 0.287 13 Y C 1.738 177.618 175.900 -0.034 0.000 1.156 13 Y CA 1.949 59.892 58.100 -0.262 0.000 1.182 13 Y CB -0.201 37.906 38.460 -0.590 0.000 0.979 13 Y HN 0.202 nan 8.280 nan 0.000 0.521 14 L N 0.876 122.070 121.223 -0.048 0.000 2.567 14 L HA 0.061 4.402 4.340 0.001 0.000 0.225 14 L C 0.545 177.477 176.870 0.104 0.000 1.119 14 L CA 0.421 55.245 54.840 -0.026 0.000 0.871 14 L CB -0.348 41.722 42.059 0.017 0.000 1.036 14 L HN 0.128 nan 8.230 nan 0.000 0.459 15 R N 0.906 121.470 120.500 0.106 0.000 3.038 15 R HA -0.201 4.139 4.340 0.001 0.000 0.242 15 R C 0.800 177.257 176.300 0.261 0.000 0.866 15 R CA 0.908 57.101 56.100 0.155 0.000 0.601 15 R CB -2.526 27.854 30.300 0.133 0.000 1.107 15 R HN 0.658 nan 8.270 nan 0.000 0.492 16 I N -1.527 119.155 120.570 0.187 0.000 3.083 16 I HA -0.232 3.938 4.170 0.001 0.000 0.273 16 I C 1.965 178.233 176.117 0.252 0.000 1.297 16 I CA 0.943 62.356 61.300 0.189 0.000 1.452 16 I CB -0.250 37.799 38.000 0.081 0.000 1.078 16 I HN 0.465 nan 8.210 nan 0.000 0.484 17 Q N 0.804 120.724 119.800 0.199 0.000 2.435 17 Q HA -0.120 4.221 4.340 0.001 0.000 0.207 17 Q C 0.626 176.701 176.000 0.125 0.000 0.956 17 Q CA 1.095 56.980 55.803 0.137 0.000 0.917 17 Q CB -0.539 28.250 28.738 0.085 0.000 0.997 17 Q HN 0.506 nan 8.270 nan 0.000 0.497 18 D N 0.153 120.653 120.400 0.167 0.000 2.355 18 D HA 0.045 4.685 4.640 0.001 0.000 0.218 18 D C -0.486 175.638 176.300 -0.294 0.000 1.004 18 D CA 0.387 54.322 54.000 -0.108 0.000 0.880 18 D CB 0.027 40.650 40.800 -0.295 0.000 0.911 18 D HN 0.229 nan 8.370 nan 0.000 0.528 19 F N 0.270 120.233 119.950 0.021 0.000 2.627 19 F HA 0.278 4.806 4.527 0.001 0.000 0.329 19 F C -1.548 174.270 175.800 0.029 0.000 1.378 19 F CA -2.256 55.758 58.000 0.025 0.000 1.134 19 F CB 0.937 39.955 39.000 0.029 0.000 1.229 19 F HN -0.157 nan 8.300 nan 0.000 0.537 20 P HA -0.177 nan 4.420 nan 0.000 0.228 20 P C 0.703 178.061 177.300 0.097 0.000 1.151 20 P CA 1.126 64.287 63.100 0.102 0.000 0.770 20 P CB 0.348 32.082 31.700 0.057 0.000 0.786 21 Q N -0.380 119.487 119.800 0.111 0.000 2.189 21 Q HA 0.143 4.484 4.340 0.001 0.000 0.221 21 Q C -0.454 175.631 176.000 0.141 0.000 0.848 21 Q CA -0.079 55.787 55.803 0.105 0.000 1.007 21 Q CB -0.652 28.134 28.738 0.079 0.000 1.116 21 Q HN 0.043 nan 8.270 nan 0.000 0.481 22 D N 2.874 123.372 120.400 0.165 0.000 2.280 22 D HA 0.180 4.821 4.640 0.001 0.000 0.243 22 D C -1.338 175.090 176.300 0.213 0.000 1.129 22 D CA -1.970 52.149 54.000 0.198 0.000 0.848 22 D CB 1.764 42.671 40.800 0.178 0.000 1.107 22 D HN 0.000 nan 8.370 nan 0.000 0.471 23 P HA -0.124 nan 4.420 nan 0.000 0.216 23 P C 0.428 177.883 177.300 0.258 0.000 1.150 23 P CA 0.504 63.783 63.100 0.298 0.000 0.837 23 P CB -0.029 31.905 31.700 0.390 0.000 0.786 24 S N 0.678 116.524 115.700 0.243 0.000 2.562 24 S HA 0.093 4.563 4.470 0.001 0.000 0.281 24 S C 0.314 174.837 174.600 -0.129 0.000 1.333 24 S CA -0.771 57.292 58.200 -0.229 0.000 1.052 24 S CB -0.001 62.800 63.200 -0.665 0.000 0.884 24 S HN -0.023 nan 8.310 nan 0.000 0.506 25 L N 3.811 124.933 121.223 -0.169 0.000 2.385 25 L HA 0.341 4.682 4.340 0.001 0.000 0.285 25 L C -0.120 176.664 176.870 -0.144 0.000 1.125 25 L CA -0.030 54.754 54.840 -0.094 0.000 0.890 25 L CB -1.341 40.688 42.059 -0.049 0.000 1.251 25 L HN 0.788 nan 8.230 nan 0.000 0.445 26 N N 3.206 121.829 118.700 -0.127 0.000 2.530 26 N HA 0.597 5.337 4.740 0.001 0.000 0.273 26 N C 0.530 175.896 175.510 -0.240 0.000 1.173 26 N CA 0.538 53.476 53.050 -0.188 0.000 0.967 26 N CB 0.801 39.217 38.487 -0.118 0.000 1.109 26 N HN 0.803 nan 8.380 nan 0.000 0.453 27 G N 0.494 108.985 108.800 -0.515 0.000 2.342 27 G HA2 -0.159 3.802 3.960 0.001 0.000 0.220 27 G HA3 -0.159 3.802 3.960 0.001 0.000 0.220 27 G C -1.314 173.190 174.900 -0.660 0.000 1.243 27 G CA -0.991 43.738 45.100 -0.618 0.000 1.083 27 G HN 0.502 nan 8.290 nan 0.000 0.500 28 L N 1.443 122.578 121.223 -0.147 0.000 2.456 28 L HA 0.458 4.798 4.340 0.001 0.000 0.277 28 L C 1.677 178.527 176.870 -0.032 0.000 1.124 28 L CA 0.730 55.576 54.840 0.010 0.000 0.880 28 L CB 0.579 42.733 42.059 0.157 0.000 1.192 28 L HN 0.666 nan 8.230 nan 0.000 0.463 29 Q N 3.297 123.079 119.800 -0.031 0.000 2.297 29 Q HA 0.199 4.539 4.340 0.001 0.000 0.203 29 Q C -0.473 175.619 176.000 0.154 0.000 0.931 29 Q CA 0.492 56.355 55.803 0.100 0.000 0.885 29 Q CB 0.719 29.539 28.738 0.137 0.000 0.991 29 Q HN 0.514 nan 8.270 nan 0.000 0.498 30 V N 1.312 121.266 119.914 0.066 0.000 2.623 30 V HA 0.181 4.301 4.120 0.001 0.000 0.304 30 V C -0.650 175.469 176.094 0.041 0.000 1.054 30 V CA -0.891 61.461 62.300 0.087 0.000 0.882 30 V CB 2.079 33.940 31.823 0.064 0.000 1.002 30 V HN 0.129 nan 8.190 nan 0.000 0.424 31 E N 2.497 122.736 120.200 0.065 0.000 2.343 31 E HA 0.625 4.975 4.350 0.001 0.000 0.269 31 E C 0.211 176.827 176.600 0.026 0.000 1.047 31 E CA 0.279 56.700 56.400 0.035 0.000 0.874 31 E CB 1.595 31.308 29.700 0.021 0.000 1.033 31 E HN 0.863 nan 8.360 nan 0.000 0.409 32 G N 2.865 111.675 108.800 0.016 0.000 3.195 32 G HA2 0.246 4.207 3.960 0.001 0.000 0.217 32 G HA3 0.246 4.207 3.960 0.001 0.000 0.217 32 G C -1.017 173.892 174.900 0.015 0.000 1.166 32 G CA -0.806 44.301 45.100 0.012 0.000 0.812 32 G HN 0.500 nan 8.290 nan 0.000 0.617 33 K N 0.179 120.594 120.400 0.025 0.000 2.527 33 K HA 0.071 4.392 4.320 0.001 0.000 0.278 33 K C 1.211 177.833 176.600 0.037 0.000 0.981 33 K CA 0.042 56.343 56.287 0.024 0.000 1.009 33 K CB 1.232 33.751 32.500 0.031 0.000 0.895 33 K HN 0.465 nan 8.250 nan 0.000 0.493 34 R N 0.906 121.417 120.500 0.018 0.000 2.193 34 R HA -0.030 4.310 4.340 0.001 0.000 0.213 34 R C -0.175 176.129 176.300 0.006 0.000 1.055 34 R CA 0.847 56.956 56.100 0.016 0.000 0.995 34 R CB 0.434 30.735 30.300 0.001 0.000 0.893 34 R HN 0.479 nan 8.270 nan 0.000 0.459 35 T N 1.349 115.907 114.554 0.005 0.000 2.801 35 T HA 0.284 4.634 4.350 0.001 0.000 0.306 35 T C -0.785 173.916 174.700 0.002 0.000 1.020 35 T CA -0.452 61.643 62.100 -0.009 0.000 0.948 35 T CB 1.710 70.571 68.868 -0.012 0.000 0.962 35 T HN -0.173 nan 8.240 nan 0.000 0.465 36 V N 5.182 125.085 119.914 -0.018 0.000 2.498 36 V HA 0.361 4.481 4.120 0.001 0.000 0.279 36 V C 1.020 177.102 176.094 -0.019 0.000 1.048 36 V CA -0.253 62.045 62.300 -0.003 0.000 0.967 36 V CB 1.210 32.996 31.823 -0.062 0.000 0.988 36 V HN 0.827 nan 8.190 nan 0.000 0.473 37 R N 2.393 122.903 120.500 0.017 0.000 2.517 37 R HA 0.340 4.680 4.340 0.001 0.000 0.265 37 R C 0.224 176.550 176.300 0.043 0.000 0.921 37 R CA -0.213 55.898 56.100 0.018 0.000 1.054 37 R CB 0.867 31.178 30.300 0.019 0.000 1.340 37 R HN 0.609 nan 8.270 nan 0.000 0.551 38 K N 1.079 121.523 120.400 0.073 0.000 2.587 38 K HA 0.232 4.552 4.320 0.001 0.000 0.256 38 K C -1.482 175.217 176.600 0.165 0.000 0.974 38 K CA -0.397 55.956 56.287 0.109 0.000 0.855 38 K CB 2.162 34.718 32.500 0.092 0.000 1.292 38 K HN -0.185 nan 8.250 nan 0.000 0.444 39 V N 2.455 122.498 119.914 0.215 0.000 2.567 39 V HA 0.612 4.732 4.120 0.001 0.000 0.289 39 V C 0.638 176.928 176.094 0.328 0.000 1.049 39 V CA -0.176 62.293 62.300 0.281 0.000 0.969 39 V CB 1.506 33.480 31.823 0.251 0.000 0.995 39 V HN 0.860 nan 8.190 nan 0.000 0.471 40 G N 2.474 111.453 108.800 0.299 0.000 2.452 40 G HA2 0.737 4.697 3.960 0.001 0.000 0.324 40 G HA3 0.737 4.697 3.960 0.001 0.000 0.324 40 G C -0.916 174.160 174.900 0.293 0.000 1.214 40 G CA -0.357 44.913 45.100 0.283 0.000 0.947 40 G HN 1.094 nan 8.290 nan 0.000 0.478 41 A N 0.326 123.353 122.820 0.344 0.000 2.356 41 A HA 0.999 5.319 4.320 0.001 0.000 0.310 41 A C -0.147 177.593 177.584 0.259 0.000 1.075 41 A CA -0.098 52.135 52.037 0.327 0.000 0.746 41 A CB 1.694 20.915 19.000 0.368 0.000 1.221 41 A HN 2.190 nan 8.150 nan 0.000 0.443 42 A N 1.448 124.403 122.820 0.225 0.000 2.604 42 A HA 0.621 4.942 4.320 0.001 0.000 0.295 42 A C 0.359 178.109 177.584 0.276 0.000 1.067 42 A CA -0.099 52.031 52.037 0.156 0.000 0.683 42 A CB 0.287 19.364 19.000 0.129 0.000 1.281 42 A HN 1.192 nan 8.150 nan 0.000 0.407 43 V N 0.530 120.641 119.914 0.328 0.000 2.283 43 V HA 0.008 4.128 4.120 0.001 0.000 0.243 43 V C 0.374 176.764 176.094 0.493 0.000 1.039 43 V CA 1.843 64.356 62.300 0.355 0.000 1.016 43 V CB -0.467 31.483 31.823 0.212 0.000 0.650 43 V HN 0.781 nan 8.190 nan 0.000 0.449 44 D N -0.618 120.180 120.400 0.664 0.000 2.481 44 D HA 0.586 5.226 4.640 0.001 0.000 0.244 44 D C -0.253 176.046 176.300 -0.002 0.000 1.057 44 D CA -0.094 54.107 54.000 0.335 0.000 0.848 44 D CB 2.151 43.107 40.800 0.261 0.000 1.388 44 D HN 0.259 nan 8.370 nan 0.000 0.475 45 A N 0.818 123.631 122.820 -0.011 0.000 2.407 45 A HA 0.669 4.989 4.320 0.001 0.000 0.248 45 A C 0.565 177.823 177.584 -0.544 0.000 1.082 45 A CA 0.314 52.232 52.037 -0.198 0.000 0.785 45 A CB 0.529 19.527 19.000 -0.003 0.000 1.020 45 A HN 0.705 nan 8.150 nan 0.000 0.489 46 G N 0.297 108.397 108.800 -1.166 0.000 2.361 46 G HA2 0.387 4.347 3.960 0.001 0.000 0.299 46 G HA3 0.387 4.347 3.960 0.001 0.000 0.299 46 G C -0.001 174.304 174.900 -0.992 0.000 1.544 46 G CA 0.281 44.874 45.100 -0.845 0.000 0.860 46 G HN 0.742 nan 8.290 nan 0.000 0.610 47 E N 0.654 120.552 120.200 -0.504 0.000 2.070 47 E HA -0.092 4.258 4.350 0.001 0.000 0.197 47 E C 2.628 179.125 176.600 -0.172 0.000 1.004 47 E CA 3.097 59.351 56.400 -0.244 0.000 0.805 47 E CB -0.249 29.380 29.700 -0.117 0.000 0.744 47 E HN 0.918 nan 8.360 nan 0.000 0.451 48 A N 0.894 123.593 122.820 -0.201 0.000 1.851 48 A HA -0.188 4.132 4.320 0.001 0.000 0.216 48 A C 2.261 179.789 177.584 -0.093 0.000 1.195 48 A CA 1.803 53.765 52.037 -0.125 0.000 0.622 48 A CB -0.822 18.098 19.000 -0.133 0.000 0.831 48 A HN 0.380 nan 8.150 nan 0.000 0.444 49 I N -0.721 119.739 120.570 -0.183 0.000 2.194 49 I HA -0.223 3.947 4.170 0.001 0.000 0.246 49 I C 2.348 178.554 176.117 0.147 0.000 1.093 49 I CA 1.402 62.663 61.300 -0.065 0.000 1.355 49 I CB -1.569 36.341 38.000 -0.150 0.000 1.046 49 I HN 0.269 nan 8.210 nan 0.000 0.413 50 F N 1.040 120.958 119.950 -0.054 0.000 2.171 50 F HA -0.126 4.401 4.527 0.000 0.000 0.300 50 F C 2.626 178.413 175.800 -0.022 0.000 1.090 50 F CA 0.927 58.906 58.000 -0.035 0.000 1.293 50 F CB -1.120 37.852 39.000 -0.046 0.000 1.013 50 F HN 0.105 nan 8.300 nan 0.000 0.486 51 R N 0.788 121.388 120.500 0.167 0.000 2.081 51 R HA -0.113 4.228 4.340 0.001 0.000 0.235 51 R C 2.091 178.431 176.300 0.068 0.000 1.131 51 R CA 0.898 57.051 56.100 0.087 0.000 0.960 51 R CB -0.597 29.730 30.300 0.045 0.000 0.856 51 R HN 0.318 nan 8.270 nan 0.000 0.436 52 K N 0.171 120.610 120.400 0.064 0.000 2.097 52 K HA -0.028 4.292 4.320 0.001 0.000 0.205 52 K C 2.082 178.719 176.600 0.061 0.000 1.050 52 K CA 1.267 57.584 56.287 0.049 0.000 0.938 52 K CB -0.105 32.416 32.500 0.035 0.000 0.718 52 K HN 0.097 nan 8.250 nan 0.000 0.442 53 A N 1.451 124.324 122.820 0.088 0.000 1.933 53 A HA -0.151 4.170 4.320 0.001 0.000 0.218 53 A C 2.088 179.706 177.584 0.058 0.000 1.175 53 A CA 1.070 53.155 52.037 0.080 0.000 0.628 53 A CB -0.429 18.625 19.000 0.091 0.000 0.814 53 A HN 0.216 nan 8.150 nan 0.000 0.444 54 L N -0.228 121.028 121.223 0.055 0.000 2.056 54 L HA -0.109 4.231 4.340 0.001 0.000 0.207 54 L C 2.244 179.137 176.870 0.038 0.000 1.078 54 L CA 2.621 57.485 54.840 0.041 0.000 0.749 54 L CB -0.467 41.618 42.059 0.043 0.000 0.901 54 L HN 0.490 nan 8.230 nan 0.000 0.433 55 E N -0.455 119.768 120.200 0.038 0.000 2.106 55 E HA -0.166 4.185 4.350 0.001 0.000 0.192 55 E C 1.648 178.267 176.600 0.031 0.000 0.984 55 E CA 1.067 57.486 56.400 0.031 0.000 0.806 55 E CB -0.036 29.681 29.700 0.028 0.000 0.750 55 E HN 0.438 nan 8.360 nan 0.000 0.458 56 E N 0.700 120.923 120.200 0.037 0.000 2.445 56 E HA -0.018 4.332 4.350 0.001 0.000 0.189 56 E C -0.515 176.111 176.600 0.044 0.000 1.069 56 E CA 0.172 56.596 56.400 0.039 0.000 0.871 56 E CB 0.046 29.774 29.700 0.047 0.000 0.991 56 E HN 0.361 nan 8.360 nan 0.000 0.481 57 E N 0.058 120.283 120.200 0.041 0.000 2.269 57 E HA -0.179 4.171 4.350 0.001 0.000 0.223 57 E C -0.484 176.150 176.600 0.056 0.000 1.244 57 E CA 0.101 56.526 56.400 0.042 0.000 0.713 57 E CB -1.503 28.218 29.700 0.035 0.000 1.178 57 E HN -0.019 nan 8.360 nan 0.000 0.370 58 V N 1.033 120.987 119.914 0.065 0.000 2.614 58 V HA -0.002 4.118 4.120 0.001 0.000 0.291 58 V C 1.286 177.428 176.094 0.081 0.000 1.049 58 V CA 0.340 62.694 62.300 0.089 0.000 1.038 58 V CB 1.409 33.293 31.823 0.101 0.000 0.980 58 V HN 0.249 nan 8.190 nan 0.000 0.481 59 D N 2.161 122.630 120.400 0.114 0.000 2.422 59 D HA 0.114 4.755 4.640 0.001 0.000 0.218 59 D C -0.023 176.383 176.300 0.175 0.000 1.047 59 D CA 0.864 54.935 54.000 0.117 0.000 0.885 59 D CB 0.725 41.595 40.800 0.118 0.000 1.035 59 D HN 0.435 nan 8.370 nan 0.000 0.502 60 F N 1.886 121.855 119.950 0.032 0.000 2.646 60 F HA 0.303 4.831 4.527 0.001 0.000 0.364 60 F C -1.141 174.700 175.800 0.068 0.000 1.137 60 F CA -1.062 56.961 58.000 0.037 0.000 1.085 60 F CB 1.140 40.147 39.000 0.011 0.000 1.331 60 F HN -0.308 nan 8.300 nan 0.000 0.472 61 L N 7.113 128.285 121.223 -0.085 0.000 2.265 61 L HA 0.552 4.893 4.340 0.001 0.000 0.288 61 L C -0.879 175.996 176.870 0.007 0.000 1.058 61 L CA -0.210 54.639 54.840 0.015 0.000 0.809 61 L CB 0.580 42.630 42.059 -0.014 0.000 1.179 61 L HN 0.441 nan 8.230 nan 0.000 0.429 62 I N 6.370 127.037 120.570 0.162 0.000 2.354 62 I HA 0.489 4.660 4.170 0.001 0.000 0.292 62 I C -0.454 175.790 176.117 0.211 0.000 0.989 62 I CA -0.812 60.623 61.300 0.226 0.000 1.188 62 I CB 1.660 39.830 38.000 0.282 0.000 1.342 62 I HN 0.489 nan 8.210 nan 0.000 0.457 63 V N 1.787 121.815 119.914 0.191 0.000 2.962 63 V HA 0.418 4.538 4.120 0.001 0.000 0.313 63 V C 0.275 176.466 176.094 0.161 0.000 1.099 63 V CA -0.539 61.875 62.300 0.189 0.000 0.971 63 V CB 1.837 33.769 31.823 0.181 0.000 1.028 63 V HN 0.768 nan 8.190 nan 0.000 0.430 64 H N 1.154 120.251 119.070 0.046 0.000 2.415 64 H HA 0.256 4.812 4.556 0.000 0.000 0.297 64 H C 0.597 175.819 175.328 -0.178 0.000 1.048 64 H CA 1.565 57.565 56.048 -0.080 0.000 1.365 64 H CB 0.219 29.879 29.762 -0.170 0.000 1.421 64 H HN 0.742 nan 8.280 nan 0.000 0.533 65 H N 0.441 119.574 119.070 0.105 0.000 2.691 65 H HA 0.338 4.894 4.556 0.001 0.000 0.281 65 H C 0.588 175.935 175.328 0.031 0.000 1.121 65 H CA 0.129 56.225 56.048 0.079 0.000 1.254 65 H CB 0.678 30.579 29.762 0.233 0.000 1.390 65 H HN 0.503 nan 8.280 nan 0.000 0.491 66 G N 1.229 109.957 108.800 -0.120 0.000 2.504 66 G HA2 0.222 4.182 3.960 0.001 0.000 0.257 66 G HA3 0.222 4.182 3.960 0.001 0.000 0.257 66 G C 1.088 175.860 174.900 -0.214 0.000 1.451 66 G CA -0.577 44.415 45.100 -0.180 0.000 1.059 66 G HN 0.540 nan 8.290 nan 0.000 0.550 67 L N -1.302 119.719 121.223 -0.337 0.000 2.416 67 L HA 0.305 4.645 4.340 0.001 0.000 0.216 67 L C 0.009 176.514 176.870 -0.608 0.000 1.098 67 L CA 0.180 54.747 54.840 -0.455 0.000 0.840 67 L CB -0.047 41.641 42.059 -0.620 0.000 0.981 67 L HN 0.122 nan 8.230 nan 0.000 0.462 68 F N -1.835 117.940 119.950 -0.292 0.000 2.450 68 F HA 0.272 4.800 4.527 0.000 0.000 0.332 68 F C -0.382 175.048 175.800 -0.617 0.000 1.093 68 F CA -0.825 57.044 58.000 -0.217 0.000 1.003 68 F CB 1.007 39.939 39.000 -0.112 0.000 1.151 68 F HN -0.101 nan 8.300 nan 0.000 0.474 69 W N 0.910 122.380 121.300 0.284 0.000 1.190 69 W HA 0.456 5.116 4.660 0.001 0.000 0.276 69 W C 0.933 177.545 176.519 0.155 0.000 0.867 69 W CA -0.428 57.017 57.345 0.167 0.000 2.129 69 W CB 0.734 30.252 29.460 0.097 0.000 1.207 69 W HN 0.812 nan 8.180 nan 0.000 0.477 70 G N 1.279 110.250 108.800 0.285 0.000 2.304 70 G HA2 -0.361 3.599 3.960 0.001 0.000 0.252 70 G HA3 -0.361 3.599 3.960 0.001 0.000 0.252 70 G C 0.570 175.586 174.900 0.192 0.000 1.014 70 G CA 0.498 45.714 45.100 0.192 0.000 0.619 70 G HN 0.315 nan 8.290 nan 0.000 0.525 71 K N 1.777 122.343 120.400 0.277 0.000 2.284 71 K HA 0.563 4.883 4.320 0.001 0.000 0.287 71 K C -2.520 174.263 176.600 0.305 0.000 1.081 71 K CA -1.487 54.952 56.287 0.253 0.000 0.910 71 K CB 1.640 34.297 32.500 0.262 0.000 1.088 71 K HN 0.230 nan 8.250 nan 0.000 0.478 72 P HA 0.100 nan 4.420 nan 0.000 0.282 72 P C -1.181 176.170 177.300 0.085 0.000 1.274 72 P CA -0.386 62.743 63.100 0.048 0.000 0.770 72 P CB 0.228 31.912 31.700 -0.026 0.000 0.867 73 F N 3.118 123.056 119.950 -0.019 0.000 2.522 73 F HA 0.724 5.252 4.527 0.000 0.000 0.324 73 F C -2.294 173.428 175.800 -0.129 0.000 1.077 73 F CA -3.442 54.483 58.000 -0.123 0.000 0.944 73 F CB -0.048 38.737 39.000 -0.359 0.000 1.175 73 F HN 0.120 nan 8.300 nan 0.000 0.468 74 P HA 0.151 nan 4.420 nan 0.000 0.271 74 P C -0.366 176.976 177.300 0.070 0.000 1.216 74 P CA -0.145 62.968 63.100 0.021 0.000 0.776 74 P CB 1.279 33.025 31.700 0.078 0.000 0.881 75 I N 3.325 123.907 120.570 0.020 0.000 2.382 75 I HA 0.044 4.215 4.170 0.001 0.000 0.297 75 I C 0.379 176.560 176.117 0.106 0.000 1.172 75 I CA 0.234 61.580 61.300 0.076 0.000 1.825 75 I CB -0.755 37.258 38.000 0.021 0.000 1.509 75 I HN 0.064 nan 8.210 nan 0.000 0.842 76 V N 2.699 122.718 119.914 0.175 0.000 3.102 76 V HA 0.842 4.962 4.120 0.001 0.000 0.312 76 V C 1.013 177.167 176.094 0.099 0.000 1.135 76 V CA -0.175 62.200 62.300 0.125 0.000 1.022 76 V CB 1.364 33.262 31.823 0.125 0.000 1.056 76 V HN 0.699 nan 8.190 nan 0.000 0.436 77 G N 1.904 110.736 108.800 0.054 0.000 2.685 77 G HA2 -0.381 3.579 3.960 0.001 0.000 0.329 77 G HA3 -0.381 3.579 3.960 0.001 0.000 0.329 77 G C 1.056 175.945 174.900 -0.019 0.000 1.271 77 G CA 1.288 46.404 45.100 0.027 0.000 1.003 77 G HN 1.467 nan 8.290 nan 0.000 0.549 78 H N 0.899 119.863 119.070 -0.177 0.000 2.491 78 H HA 0.006 4.562 4.556 0.001 0.000 0.290 78 H C 2.192 177.404 175.328 -0.193 0.000 1.050 78 H CA 2.097 58.015 56.048 -0.216 0.000 1.309 78 H CB -0.581 29.006 29.762 -0.293 0.000 1.392 78 H HN 0.808 nan 8.280 nan 0.000 0.554 79 H N 0.695 119.451 119.070 -0.524 0.000 2.395 79 H HA 0.011 4.568 4.556 0.001 0.000 0.299 79 H C 2.484 177.761 175.328 -0.085 0.000 1.070 79 H CA 1.277 57.146 56.048 -0.298 0.000 1.356 79 H CB 0.405 30.118 29.762 -0.082 0.000 1.401 79 H HN 0.240 nan 8.280 nan 0.000 0.524 80 K N 1.291 121.717 120.400 0.044 0.000 2.031 80 K HA -0.101 4.220 4.320 0.001 0.000 0.205 80 K C 2.065 178.645 176.600 -0.032 0.000 1.049 80 K CA 0.904 57.196 56.287 0.009 0.000 0.939 80 K CB 0.096 32.608 32.500 0.019 0.000 0.717 80 K HN 0.215 nan 8.250 nan 0.000 0.438 81 R N 0.327 120.817 120.500 -0.017 0.000 2.105 81 R HA -0.123 4.218 4.340 0.001 0.000 0.239 81 R C 2.492 178.794 176.300 0.004 0.000 1.135 81 R CA 1.509 57.604 56.100 -0.009 0.000 0.967 81 R CB -0.211 30.090 30.300 0.003 0.000 0.861 81 R HN 0.209 nan 8.270 nan 0.000 0.442 82 R N 0.511 121.028 120.500 0.029 0.000 2.073 82 R HA -0.097 4.243 4.340 0.001 0.000 0.234 82 R C 2.375 178.706 176.300 0.052 0.000 1.134 82 R CA 1.330 57.523 56.100 0.155 0.000 0.952 82 R CB -0.389 30.024 30.300 0.187 0.000 0.850 82 R HN 0.206 nan 8.270 nan 0.000 0.433 83 L N 0.522 121.664 121.223 -0.134 0.000 2.093 83 L HA -0.159 4.181 4.340 0.001 0.000 0.208 83 L C 2.201 178.663 176.870 -0.680 0.000 1.085 83 L CA 1.349 55.889 54.840 -0.499 0.000 0.755 83 L CB -0.484 41.218 42.059 -0.595 0.000 0.904 83 L HN 0.271 nan 8.230 nan 0.000 0.435 84 E N -0.246 119.749 120.200 -0.342 0.000 2.085 84 E HA -0.190 4.160 4.350 0.001 0.000 0.194 84 E C 2.103 178.665 176.600 -0.064 0.000 0.994 84 E CA 1.849 58.151 56.400 -0.163 0.000 0.801 84 E CB -0.117 29.555 29.700 -0.046 0.000 0.743 84 E HN 0.470 nan 8.360 nan 0.000 0.453 85 T N 1.620 116.144 114.554 -0.049 0.000 2.674 85 T HA -0.118 4.232 4.350 0.001 0.000 0.265 85 T C 2.012 176.687 174.700 -0.042 0.000 1.039 85 T CA 0.844 62.946 62.100 0.003 0.000 1.150 85 T CB -0.245 68.672 68.868 0.081 0.000 0.864 85 T HN 0.078 nan 8.240 nan 0.000 0.427 86 L N -0.116 121.013 121.223 -0.157 0.000 2.012 86 L HA -0.087 4.254 4.340 0.001 0.000 0.210 86 L C 2.541 179.460 176.870 0.082 0.000 1.073 86 L CA 1.332 56.068 54.840 -0.174 0.000 0.748 86 L CB -0.746 41.127 42.059 -0.309 0.000 0.891 86 L HN 0.169 nan 8.230 nan 0.000 0.431 87 F N 0.565 120.477 119.950 -0.064 0.000 2.043 87 F HA -0.306 4.222 4.527 0.000 0.000 0.297 87 F C 2.813 178.598 175.800 -0.025 0.000 1.121 87 F CA 1.552 59.531 58.000 -0.035 0.000 1.199 87 F CB -1.294 37.697 39.000 -0.015 0.000 0.968 87 F HN 0.202 nan 8.300 nan 0.000 0.478 88 Q N -0.269 119.648 119.800 0.196 0.000 2.197 88 Q HA -0.191 4.149 4.340 0.001 0.000 0.211 88 Q C 1.907 177.948 176.000 0.068 0.000 0.993 88 Q CA 1.783 57.649 55.803 0.104 0.000 0.883 88 Q CB -0.557 28.224 28.738 0.072 0.000 0.916 88 Q HN 0.448 nan 8.270 nan 0.000 0.418 89 G N -1.630 107.204 108.800 0.057 0.000 3.233 89 G HA2 0.282 4.242 3.960 0.001 0.000 0.234 89 G HA3 0.282 4.242 3.960 0.001 0.000 0.234 89 G C 0.685 175.603 174.900 0.030 0.000 1.137 89 G CA 0.185 45.306 45.100 0.034 0.000 0.763 89 G HN 0.536 nan 8.290 nan 0.000 0.549 90 G N 0.563 109.389 108.800 0.043 0.000 2.283 90 G HA2 -0.306 3.654 3.960 0.001 0.000 0.280 90 G HA3 -0.306 3.654 3.960 0.001 0.000 0.280 90 G C 0.330 175.243 174.900 0.021 0.000 1.029 90 G CA 0.311 45.428 45.100 0.028 0.000 0.840 90 G HN 0.524 nan 8.290 nan 0.000 0.505 91 I N 0.716 121.287 120.570 0.001 0.000 2.416 91 I HA 0.147 4.317 4.170 0.001 0.000 0.288 91 I C 0.398 176.467 176.117 -0.080 0.000 1.051 91 I CA -0.614 60.658 61.300 -0.047 0.000 1.375 91 I CB 0.576 38.506 38.000 -0.117 0.000 1.407 91 I HN 0.053 nan 8.210 nan 0.000 0.516 92 N N 6.222 124.861 118.700 -0.102 0.000 2.499 92 N HA 0.329 5.070 4.740 0.001 0.000 0.281 92 N C -0.936 174.368 175.510 -0.342 0.000 1.098 92 N CA -0.513 52.424 53.050 -0.190 0.000 0.979 92 N CB 2.202 40.565 38.487 -0.207 0.000 1.121 92 N HN 0.292 nan 8.380 nan 0.000 0.466 93 L N 3.603 124.666 121.223 -0.267 0.000 2.298 93 L HA 0.344 4.684 4.340 0.001 0.000 0.284 93 L C -1.429 175.333 176.870 -0.180 0.000 1.013 93 L CA -0.693 54.009 54.840 -0.229 0.000 0.824 93 L CB 0.489 42.448 42.059 -0.167 0.000 1.221 93 L HN 0.425 nan 8.230 nan 0.000 0.418 94 Y N 4.655 124.755 120.300 -0.333 0.000 2.328 94 Y HA 0.763 5.313 4.550 0.000 0.000 0.336 94 Y C -0.374 175.491 175.900 -0.059 0.000 0.960 94 Y CA -0.628 57.353 58.100 -0.197 0.000 1.134 94 Y CB 1.472 39.795 38.460 -0.229 0.000 1.166 94 Y HN 0.750 nan 8.280 nan 0.000 0.464 95 A N 4.403 126.981 122.820 -0.403 0.000 2.317 95 A HA 0.891 5.211 4.320 0.001 0.000 0.327 95 A C -1.180 176.219 177.584 -0.309 0.000 1.178 95 A CA -0.269 51.619 52.037 -0.247 0.000 0.817 95 A CB 0.614 19.470 19.000 -0.239 0.000 1.189 95 A HN 1.089 nan 8.150 nan 0.000 0.489 96 A N 1.834 124.602 122.820 -0.086 0.000 2.522 96 A HA 0.565 4.886 4.320 0.001 0.000 0.285 96 A C -0.010 177.581 177.584 0.010 0.000 1.198 96 A CA -0.344 51.684 52.037 -0.015 0.000 0.742 96 A CB 0.053 19.148 19.000 0.159 0.000 1.176 96 A HN 1.100 nan 8.150 nan 0.000 0.444 97 H N 2.376 121.317 119.070 -0.215 0.000 2.599 97 H HA 0.245 4.801 4.556 0.001 0.000 0.330 97 H C 1.207 176.484 175.328 -0.086 0.000 1.312 97 H CA 0.645 56.506 56.048 -0.313 0.000 1.985 97 H CB 0.164 29.817 29.762 -0.182 0.000 1.570 97 H HN 0.547 nan 8.280 nan 0.000 0.647 98 L N 1.085 122.154 121.223 -0.257 0.000 2.042 98 L HA -0.119 4.221 4.340 0.001 0.000 0.210 98 L C -0.614 176.036 176.870 -0.366 0.000 1.076 98 L CA 1.052 55.739 54.840 -0.253 0.000 0.749 98 L CB -1.438 40.548 42.059 -0.121 0.000 0.893 98 L HN 0.483 nan 8.230 nan 0.000 0.432 99 P HA -0.216 nan 4.420 nan 0.000 0.219 99 P C 1.865 179.010 177.300 -0.258 0.000 1.146 99 P CA 1.553 64.016 63.100 -1.062 0.000 0.808 99 P CB 0.083 31.186 31.700 -0.995 0.000 0.779 100 L N -0.707 120.485 121.223 -0.053 0.000 2.270 100 L HA -0.024 4.316 4.340 0.001 0.000 0.210 100 L C 1.986 178.931 176.870 0.126 0.000 1.104 100 L CA 1.257 56.150 54.840 0.089 0.000 0.804 100 L CB -0.482 41.703 42.059 0.211 0.000 0.937 100 L HN -0.139 nan 8.230 nan 0.000 0.450 101 D N 0.269 120.772 120.400 0.171 0.000 2.084 101 D HA -0.131 4.510 4.640 0.001 0.000 0.196 101 D C 2.079 178.495 176.300 0.193 0.000 0.985 101 D CA 1.559 55.663 54.000 0.173 0.000 0.826 101 D CB 0.264 41.197 40.800 0.222 0.000 0.978 101 D HN 0.386 nan 8.370 nan 0.000 0.456 102 A N -0.094 122.854 122.820 0.212 0.000 1.970 102 A HA -0.092 4.228 4.320 0.001 0.000 0.216 102 A C 0.855 178.593 177.584 0.256 0.000 1.170 102 A CA 0.314 52.529 52.037 0.297 0.000 0.645 102 A CB -0.757 18.498 19.000 0.424 0.000 0.816 102 A HN 0.292 nan 8.150 nan 0.000 0.447 103 H N 1.189 120.305 119.070 0.076 0.000 3.209 103 H HA -0.044 4.512 4.556 0.001 0.000 0.297 103 H C 1.680 176.911 175.328 -0.161 0.000 0.936 103 H CA 0.976 56.984 56.048 -0.068 0.000 1.392 103 H CB 0.680 30.358 29.762 -0.140 0.000 1.349 103 H HN 0.530 nan 8.280 nan 0.000 0.568 104 E N 4.098 123.839 120.200 -0.765 0.000 2.274 104 E HA -0.165 4.185 4.350 0.001 0.000 0.194 104 E C 0.647 176.828 176.600 -0.699 0.000 0.996 104 E CA 1.055 56.682 56.400 -1.288 0.000 0.840 104 E CB 0.194 29.096 29.700 -1.329 0.000 0.772 104 E HN 0.722 nan 8.360 nan 0.000 0.491 105 E N 0.613 120.646 120.200 -0.278 0.000 2.079 105 E HA -0.003 4.347 4.350 0.001 0.000 0.191 105 E C 2.049 178.723 176.600 0.124 0.000 0.961 105 E CA 1.617 58.021 56.400 0.007 0.000 0.823 105 E CB 0.604 30.376 29.700 0.120 0.000 0.789 105 E HN 0.315 nan 8.360 nan 0.000 0.459 106 V N -2.316 117.745 119.914 0.245 0.000 3.432 106 V HA 0.475 4.596 4.120 0.001 0.000 0.298 106 V C 0.891 177.057 176.094 0.121 0.000 1.464 106 V CA 0.063 62.426 62.300 0.106 0.000 1.046 106 V CB 0.192 32.027 31.823 0.019 0.000 0.887 106 V HN 0.014 nan 8.190 nan 0.000 0.441 107 G N 1.052 109.969 108.800 0.195 0.000 2.484 107 G HA2 0.070 4.030 3.960 0.001 0.000 0.235 107 G HA3 0.070 4.030 3.960 0.001 0.000 0.235 107 G C 0.490 175.489 174.900 0.165 0.000 1.282 107 G CA 0.662 45.880 45.100 0.196 0.000 0.857 107 G HN 0.473 nan 8.290 nan 0.000 0.571 108 N N 1.191 119.958 118.700 0.112 0.000 2.021 108 N HA -0.231 4.509 4.740 0.001 0.000 0.198 108 N C 2.127 177.689 175.510 0.086 0.000 1.041 108 N CA 2.067 55.174 53.050 0.095 0.000 0.862 108 N CB -0.097 38.396 38.487 0.011 0.000 1.048 108 N HN 0.713 nan 8.380 nan 0.000 0.427 109 N N -0.207 118.554 118.700 0.100 0.000 2.062 109 N HA -0.089 4.652 4.740 0.001 0.000 0.191 109 N C 1.489 177.015 175.510 0.026 0.000 1.042 109 N CA 0.957 54.036 53.050 0.048 0.000 0.845 109 N CB -0.263 38.272 38.487 0.081 0.000 1.024 109 N HN 0.092 nan 8.380 nan 0.000 0.424 110 F N 1.269 121.226 119.950 0.012 0.000 2.091 110 F HA -0.217 4.310 4.527 0.001 0.000 0.299 110 F C 2.332 178.080 175.800 -0.085 0.000 1.103 110 F CA 0.992 58.974 58.000 -0.030 0.000 1.228 110 F CB -0.619 38.375 39.000 -0.011 0.000 0.984 110 F HN -0.143 nan 8.300 nan 0.000 0.477 111 V N -0.034 119.966 119.914 0.142 0.000 2.255 111 V HA -0.308 3.812 4.120 0.001 0.000 0.247 111 V C 2.292 178.292 176.094 -0.156 0.000 1.051 111 V CA 1.865 64.180 62.300 0.025 0.000 1.018 111 V CB -0.855 31.013 31.823 0.075 0.000 0.641 111 V HN 0.325 nan 8.190 nan 0.000 0.445 112 L N 0.789 121.833 121.223 -0.298 0.000 2.042 112 L HA -0.107 4.234 4.340 0.001 0.000 0.210 112 L C 2.430 179.082 176.870 -0.363 0.000 1.076 112 L CA 2.321 56.810 54.840 -0.585 0.000 0.749 112 L CB -1.019 40.653 42.059 -0.644 0.000 0.893 112 L HN 0.226 nan 8.230 nan 0.000 0.432 113 A N 0.020 122.685 122.820 -0.257 0.000 1.859 113 A HA -0.284 4.036 4.320 0.001 0.000 0.217 113 A C 2.389 179.822 177.584 -0.252 0.000 1.198 113 A CA 2.270 54.150 52.037 -0.261 0.000 0.629 113 A CB -0.698 18.074 19.000 -0.379 0.000 0.830 113 A HN 0.537 nan 8.150 nan 0.000 0.446 114 R N -0.620 119.752 120.500 -0.213 0.000 2.094 114 R HA -0.137 4.204 4.340 0.001 0.000 0.239 114 R C 1.635 177.851 176.300 -0.140 0.000 1.137 114 R CA 1.376 57.382 56.100 -0.157 0.000 0.943 114 R CB -0.477 29.770 30.300 -0.089 0.000 0.850 114 R HN 0.427 nan 8.270 nan 0.000 0.433 115 E N 0.556 120.661 120.200 -0.159 0.000 2.533 115 E HA -0.116 4.235 4.350 0.001 0.000 0.203 115 E C 1.233 177.746 176.600 -0.145 0.000 1.101 115 E CA 0.571 56.887 56.400 -0.140 0.000 0.894 115 E CB 0.169 29.767 29.700 -0.170 0.000 0.843 115 E HN 0.160 nan 8.360 nan 0.000 0.552 116 L N -1.915 119.214 121.223 -0.157 0.000 2.600 116 L HA 0.292 4.632 4.340 0.001 0.000 0.213 116 L C 1.493 178.300 176.870 -0.104 0.000 1.045 116 L CA 1.521 56.281 54.840 -0.134 0.000 0.863 116 L CB 0.555 42.521 42.059 -0.156 0.000 1.189 116 L HN 0.162 nan 8.230 nan 0.000 0.484 117 G N -1.741 106.987 108.800 -0.120 0.000 3.345 117 G HA2 -0.065 3.896 3.960 0.001 0.000 0.199 117 G HA3 -0.065 3.896 3.960 0.001 0.000 0.199 117 G C -0.362 174.461 174.900 -0.128 0.000 1.057 117 G CA -0.127 44.914 45.100 -0.099 0.000 0.865 117 G HN -0.006 nan 8.290 nan 0.000 0.449 118 L N 2.123 123.249 121.223 -0.161 0.000 2.781 118 L HA 0.261 4.601 4.340 0.001 0.000 0.308 118 L C 1.224 177.901 176.870 -0.323 0.000 1.240 118 L CA 0.921 55.617 54.840 -0.240 0.000 0.873 118 L CB -0.608 41.177 42.059 -0.456 0.000 1.144 118 L HN 1.028 nan 8.230 nan 0.000 0.505 119 V N -1.281 118.495 119.914 -0.230 0.000 3.158 119 V HA 0.694 4.814 4.120 0.001 0.000 0.311 119 V C 0.027 176.063 176.094 -0.097 0.000 1.181 119 V CA -0.911 61.288 62.300 -0.168 0.000 1.054 119 V CB 2.029 33.812 31.823 -0.067 0.000 1.085 119 V HN 0.738 nan 8.190 nan 0.000 0.446 120 D N -0.081 120.300 120.400 -0.031 0.000 2.837 120 D HA -0.150 4.491 4.640 0.001 0.000 0.230 120 D C 0.125 176.524 176.300 0.164 0.000 1.152 120 D CA 1.179 55.221 54.000 0.071 0.000 0.736 120 D CB -1.408 39.460 40.800 0.113 0.000 1.084 120 D HN 0.710 nan 8.370 nan 0.000 0.429 121 L N -0.400 120.805 121.223 -0.030 0.000 2.514 121 L HA 0.214 4.554 4.340 0.001 0.000 0.280 121 L C 1.179 178.242 176.870 0.321 0.000 1.223 121 L CA 0.929 55.768 54.840 -0.002 0.000 0.864 121 L CB 0.526 42.374 42.059 -0.351 0.000 1.118 121 L HN 0.138 nan 8.230 nan 0.000 0.494 122 T N 3.322 118.145 114.554 0.448 0.000 3.159 122 T HA 0.367 4.717 4.350 0.001 0.000 0.343 122 T C -2.801 172.065 174.700 0.277 0.000 1.364 122 T CA -1.218 61.076 62.100 0.322 0.000 1.102 122 T CB 2.031 71.032 68.868 0.221 0.000 1.263 122 T HN 0.350 nan 8.240 nan 0.000 0.477 123 P HA 0.195 nan 4.420 nan 0.000 0.267 123 P C -1.308 176.146 177.300 0.255 0.000 1.200 123 P CA 0.055 63.336 63.100 0.302 0.000 0.772 123 P CB 0.449 32.336 31.700 0.311 0.000 0.855 124 W N 2.947 124.264 121.300 0.028 0.000 2.728 124 W HA 0.296 4.956 4.660 0.000 0.000 0.324 124 W C -0.570 175.967 176.519 0.029 0.000 1.012 124 W CA 0.411 57.750 57.345 -0.010 0.000 1.279 124 W CB 0.902 30.315 29.460 -0.078 0.000 1.289 124 W HN 0.660 nan 8.180 nan 0.000 0.418 125 D N 1.338 121.630 120.400 -0.179 0.000 10.226 125 D HA -0.239 4.401 4.640 0.001 0.000 0.359 125 D C 0.200 176.548 176.300 0.080 0.000 2.990 125 D CA 1.580 55.504 54.000 -0.126 0.000 2.347 125 D CB 0.195 40.933 40.800 -0.103 0.000 1.140 125 D HN 0.627 nan 8.370 nan 0.000 1.059 126 V N -0.405 119.563 119.914 0.089 0.000 3.681 126 V HA 0.496 4.617 4.120 0.001 0.000 0.298 126 V C 2.156 178.386 176.094 0.228 0.000 1.097 126 V CA 1.167 63.573 62.300 0.176 0.000 1.125 126 V CB 0.152 32.089 31.823 0.190 0.000 1.140 126 V HN 1.758 nan 8.190 nan 0.000 0.476 127 G N 0.091 109.048 108.800 0.261 0.000 2.719 127 G HA2 -0.245 3.715 3.960 0.001 0.000 0.243 127 G HA3 -0.245 3.715 3.960 0.001 0.000 0.243 127 G C 0.366 175.414 174.900 0.247 0.000 1.031 127 G CA 1.340 46.581 45.100 0.234 0.000 0.685 127 G HN 1.637 nan 8.290 nan 0.000 0.561 128 V N -1.628 118.446 119.914 0.265 0.000 3.119 128 V HA 0.820 4.941 4.120 0.001 0.000 0.309 128 V C 0.667 176.913 176.094 0.254 0.000 1.304 128 V CA 0.188 62.636 62.300 0.246 0.000 1.057 128 V CB 1.694 33.644 31.823 0.211 0.000 1.150 128 V HN 0.387 nan 8.190 nan 0.000 0.474 129 K N 0.083 120.550 120.400 0.112 0.000 2.585 129 K HA 0.547 4.867 4.320 0.001 0.000 0.198 129 K C 1.046 177.632 176.600 -0.023 0.000 1.403 129 K CA 0.576 56.896 56.287 0.055 0.000 1.021 129 K CB -0.917 31.296 32.500 -0.478 0.000 1.558 129 K HN 1.525 nan 8.250 nan 0.000 0.524 130 G N 3.166 111.878 108.800 -0.147 0.000 2.719 130 G HA2 -0.345 3.615 3.960 0.001 0.000 0.454 130 G HA3 -0.345 3.615 3.960 0.001 0.000 0.454 130 G C -0.769 173.094 174.900 -1.728 0.000 1.353 130 G CA 1.515 46.197 45.100 -0.697 0.000 0.923 130 G HN 1.049 nan 8.290 nan 0.000 0.554 131 R N -2.090 117.538 120.500 -1.453 0.000 1.669 131 R HA 0.031 4.372 4.340 0.001 0.000 0.371 131 R C -0.689 174.781 176.300 -1.382 0.000 1.277 131 R CA 1.574 56.997 56.100 -1.128 0.000 1.232 131 R CB -2.190 27.738 30.300 -0.621 0.000 3.486 131 R HN 2.162 nan 8.270 nan 0.000 0.481 132 F N -0.661 119.225 119.950 -0.108 0.000 2.616 132 F HA 0.355 4.882 4.527 0.000 0.000 0.303 132 F C -2.786 172.969 175.800 -0.076 0.000 0.953 132 F CA -1.961 55.991 58.000 -0.079 0.000 1.059 132 F CB -0.298 38.651 39.000 -0.084 0.000 1.340 132 F HN 0.373 nan 8.300 nan 0.000 0.608 133 P HA -0.040 nan 4.420 nan 0.000 0.276 133 P C -0.555 176.775 177.300 0.051 0.000 1.286 133 P CA 0.979 64.121 63.100 0.070 0.000 0.883 133 P CB 1.106 32.833 31.700 0.046 0.000 1.125 134 Q N -1.713 118.101 119.800 0.023 0.000 2.534 134 Q HA 0.261 4.601 4.340 0.001 0.000 0.207 134 Q C -1.742 174.258 176.000 0.001 0.000 0.735 134 Q CA 0.426 56.232 55.803 0.005 0.000 0.904 134 Q CB -0.745 27.995 28.738 0.003 0.000 1.294 134 Q HN 0.547 nan 8.270 nan 0.000 0.553 135 P HA 0.374 nan 4.420 nan 0.000 0.295 135 P C -1.198 176.112 177.300 0.018 0.000 1.319 135 P CA -0.138 62.970 63.100 0.012 0.000 0.940 135 P CB 1.826 33.533 31.700 0.011 0.000 1.192 136 T N 0.185 114.754 114.554 0.026 0.000 3.782 136 T HA -0.070 4.281 4.350 0.001 0.000 0.383 136 T C -2.130 172.620 174.700 0.083 0.000 0.762 136 T CA 0.125 62.255 62.100 0.050 0.000 2.005 136 T CB -2.062 66.826 68.868 0.035 0.000 1.765 136 T HN 0.561 nan 8.240 nan 0.000 0.774 137 P HA 0.669 nan 4.420 nan 0.000 0.292 137 P C 0.890 178.181 177.300 -0.014 0.000 1.308 137 P CA -1.291 61.835 63.100 0.043 0.000 0.933 137 P CB 1.147 32.846 31.700 -0.001 0.000 1.217 138 L N 0.227 121.375 121.223 -0.126 0.000 2.332 138 L HA 0.132 4.472 4.340 0.001 0.000 0.219 138 L C 1.136 177.847 176.870 -0.265 0.000 1.199 138 L CA -0.319 54.238 54.840 -0.471 0.000 0.830 138 L CB -0.643 41.170 42.059 -0.411 0.000 1.192 138 L HN 0.149 nan 8.230 nan 0.000 0.571 139 L N 0.153 121.218 121.223 -0.262 0.000 2.645 139 L HA 0.135 4.475 4.340 0.001 0.000 0.234 139 L C 1.124 177.930 176.870 -0.108 0.000 1.165 139 L CA 0.732 55.483 54.840 -0.148 0.000 0.944 139 L CB -0.779 41.209 42.059 -0.120 0.000 1.149 139 L HN 0.577 nan 8.230 nan 0.000 0.446 140 Q N -0.522 119.214 119.800 -0.106 0.000 2.297 140 Q HA 0.126 4.467 4.340 0.001 0.000 0.265 140 Q C 1.652 177.617 176.000 -0.059 0.000 0.904 140 Q CA 0.377 56.138 55.803 -0.070 0.000 0.969 140 Q CB -0.080 28.623 28.738 -0.058 0.000 1.115 140 Q HN 0.467 nan 8.270 nan 0.000 0.433 141 V N -3.681 116.192 119.914 -0.069 0.000 3.541 141 V HA 0.199 4.320 4.120 0.001 0.000 0.267 141 V C 1.653 177.710 176.094 -0.063 0.000 1.213 141 V CA 1.122 63.383 62.300 -0.065 0.000 1.149 141 V CB -0.303 31.475 31.823 -0.075 0.000 0.822 141 V HN 0.191 nan 8.190 nan 0.000 0.462 142 A N 0.280 123.065 122.820 -0.059 0.000 2.119 142 A HA -0.078 4.243 4.320 0.001 0.000 0.217 142 A C 1.919 179.485 177.584 -0.029 0.000 1.153 142 A CA 1.568 53.576 52.037 -0.048 0.000 0.692 142 A CB -0.434 18.542 19.000 -0.041 0.000 0.799 142 A HN 0.640 nan 8.150 nan 0.000 0.458 143 D N -0.642 119.741 120.400 -0.028 0.000 2.216 143 D HA -0.030 4.610 4.640 0.001 0.000 0.208 143 D C 2.079 178.371 176.300 -0.013 0.000 0.960 143 D CA 0.501 54.491 54.000 -0.015 0.000 0.861 143 D CB -0.123 40.668 40.800 -0.015 0.000 0.985 143 D HN 0.396 nan 8.370 nan 0.000 0.493 144 R N 0.532 121.017 120.500 -0.024 0.000 2.083 144 R HA -0.123 4.217 4.340 0.001 0.000 0.237 144 R C 2.251 178.541 176.300 -0.016 0.000 1.137 144 R CA 0.676 56.761 56.100 -0.024 0.000 0.951 144 R CB -0.320 29.956 30.300 -0.040 0.000 0.851 144 R HN 0.086 nan 8.270 nan 0.000 0.434 145 L N 0.221 121.429 121.223 -0.025 0.000 1.971 145 L HA -0.143 4.198 4.340 0.001 0.000 0.215 145 L C 2.551 179.434 176.870 0.023 0.000 1.072 145 L CA 2.286 57.119 54.840 -0.011 0.000 0.758 145 L CB -1.553 40.489 42.059 -0.029 0.000 0.889 145 L HN 0.327 nan 8.230 nan 0.000 0.433 146 G N -0.951 107.858 108.800 0.016 0.000 2.469 146 G HA2 -0.337 3.623 3.960 0.001 0.000 0.219 146 G HA3 -0.337 3.623 3.960 0.001 0.000 0.219 146 G C 1.347 176.268 174.900 0.034 0.000 1.150 146 G CA 1.112 46.229 45.100 0.028 0.000 0.763 146 G HN 0.602 nan 8.290 nan 0.000 0.561 147 Q N -0.417 119.398 119.800 0.027 0.000 2.389 147 Q HA 0.277 4.617 4.340 0.001 0.000 0.204 147 Q C 1.907 177.933 176.000 0.044 0.000 0.944 147 Q CA 0.542 56.362 55.803 0.029 0.000 0.908 147 Q CB -0.326 28.423 28.738 0.018 0.000 1.002 147 Q HN 0.375 nan 8.270 nan 0.000 0.493 148 L N -0.345 120.911 121.223 0.054 0.000 2.611 148 L HA 0.308 4.648 4.340 0.001 0.000 0.229 148 L C 0.662 177.626 176.870 0.157 0.000 1.137 148 L CA 0.884 55.780 54.840 0.095 0.000 0.901 148 L CB 0.335 42.432 42.059 0.064 0.000 1.098 148 L HN 0.308 nan 8.230 nan 0.000 0.456 149 T N -2.391 112.228 114.554 0.107 0.000 3.073 149 T HA 0.264 4.615 4.350 0.001 0.000 0.264 149 T C 1.060 175.804 174.700 0.073 0.000 0.893 149 T CA 0.448 62.612 62.100 0.106 0.000 0.863 149 T CB 0.450 69.389 68.868 0.118 0.000 1.247 149 T HN 0.306 nan 8.240 nan 0.000 0.546 150 G N 1.745 110.581 108.800 0.059 0.000 2.179 150 G HA2 -0.238 3.722 3.960 0.001 0.000 0.260 150 G HA3 -0.238 3.722 3.960 0.001 0.000 0.260 150 G C -0.110 174.819 174.900 0.048 0.000 0.977 150 G CA 0.840 45.969 45.100 0.049 0.000 0.641 150 G HN 0.507 nan 8.290 nan 0.000 0.533 151 M N 0.605 120.238 119.600 0.054 0.000 2.326 151 M HA 0.581 5.061 4.480 0.001 0.000 0.292 151 M C -0.501 175.826 176.300 0.045 0.000 1.081 151 M CA -1.113 54.217 55.300 0.050 0.000 0.919 151 M CB 1.801 34.439 32.600 0.062 0.000 1.634 151 M HN -0.005 nan 8.290 nan 0.000 0.451 152 Q N 5.854 125.676 119.800 0.037 0.000 2.271 152 Q HA 0.300 4.640 4.340 0.001 0.000 0.273 152 Q C -2.268 173.754 176.000 0.037 0.000 1.051 152 Q CA -0.964 54.858 55.803 0.032 0.000 0.901 152 Q CB 0.488 29.244 28.738 0.029 0.000 1.174 152 Q HN 0.489 nan 8.270 nan 0.000 0.385 153 P HA 0.126 nan 4.420 nan 0.000 0.274 153 P C -0.668 176.652 177.300 0.033 0.000 1.256 153 P CA -0.653 62.465 63.100 0.030 0.000 0.795 153 P CB 0.789 32.490 31.700 0.002 0.000 1.038 154 L N 1.719 122.970 121.223 0.047 0.000 2.289 154 L HA 0.471 4.811 4.340 0.001 0.000 0.285 154 L C -0.599 176.258 176.870 -0.021 0.000 1.049 154 L CA -0.585 54.285 54.840 0.049 0.000 0.804 154 L CB 1.109 43.220 42.059 0.087 0.000 1.195 154 L HN 0.217 nan 8.230 nan 0.000 0.428 155 V N 4.816 124.733 119.914 0.005 0.000 2.588 155 V HA 0.546 4.666 4.120 0.001 0.000 0.304 155 V C -1.171 175.009 176.094 0.143 0.000 1.042 155 V CA -0.286 62.002 62.300 -0.019 0.000 0.877 155 V CB 1.587 33.406 31.823 -0.006 0.000 0.996 155 V HN 0.899 nan 8.190 nan 0.000 0.425 156 H N 5.353 124.420 119.070 -0.005 0.000 2.718 156 H HA 0.367 4.924 4.556 0.001 0.000 0.295 156 H C -0.468 174.725 175.328 -0.224 0.000 1.051 156 H CA -0.388 55.637 56.048 -0.039 0.000 1.260 156 H CB 1.569 31.223 29.762 -0.180 0.000 1.403 156 H HN 0.804 nan 8.280 nan 0.000 0.488 157 Q N 3.242 123.087 119.800 0.074 0.000 2.390 157 Q HA 0.216 4.556 4.340 0.001 0.000 0.249 157 Q C 0.152 176.156 176.000 0.007 0.000 0.996 157 Q CA -0.571 55.232 55.803 -0.000 0.000 0.899 157 Q CB 0.890 29.663 28.738 0.058 0.000 1.216 157 Q HN 0.925 nan 8.270 nan 0.000 0.465 158 G N 2.499 111.195 108.800 -0.174 0.000 2.743 158 G HA2 0.217 4.178 3.960 0.001 0.000 0.206 158 G HA3 0.217 4.178 3.960 0.001 0.000 0.206 158 G C 0.404 175.292 174.900 -0.020 0.000 1.115 158 G CA 0.515 45.568 45.100 -0.079 0.000 0.782 158 G HN 0.687 nan 8.290 nan 0.000 0.524 159 G N 0.092 108.858 108.800 -0.055 0.000 3.019 159 G HA2 0.513 4.474 3.960 0.001 0.000 0.152 159 G HA3 0.513 4.474 3.960 0.001 0.000 0.152 159 G C 0.371 175.268 174.900 -0.004 0.000 1.320 159 G CA -0.837 44.246 45.100 -0.029 0.000 1.013 159 G HN 0.220 nan 8.290 nan 0.000 0.593 160 L N -0.599 120.624 121.223 -0.001 0.000 2.341 160 L HA -0.048 4.293 4.340 0.001 0.000 0.268 160 L C 1.287 178.180 176.870 0.037 0.000 1.313 160 L CA 0.815 55.672 54.840 0.029 0.000 0.810 160 L CB 0.032 42.111 42.059 0.033 0.000 1.046 160 L HN 0.558 nan 8.230 nan 0.000 0.645 161 D N -3.041 117.415 120.400 0.093 0.000 2.489 161 D HA 0.102 4.743 4.640 0.001 0.000 0.231 161 D C -0.375 175.853 176.300 -0.120 0.000 1.114 161 D CA 0.163 54.191 54.000 0.047 0.000 0.842 161 D CB 0.392 41.287 40.800 0.158 0.000 1.133 161 D HN 0.458 nan 8.370 nan 0.000 0.506 162 H N -0.596 118.464 119.070 -0.017 0.000 2.589 162 H HA 0.537 5.094 4.556 0.000 0.000 0.351 162 H C -0.441 174.870 175.328 -0.027 0.000 1.074 162 H CA -0.984 55.052 56.048 -0.020 0.000 1.203 162 H CB 1.940 31.692 29.762 -0.015 0.000 1.558 162 H HN -0.140 nan 8.280 nan 0.000 0.522 163 V N 0.442 120.376 119.914 0.033 0.000 2.919 163 V HA 0.590 4.710 4.120 0.001 0.000 0.316 163 V C 0.442 176.541 176.094 0.008 0.000 1.077 163 V CA -0.517 61.784 62.300 0.002 0.000 0.977 163 V CB 2.553 34.351 31.823 -0.041 0.000 1.039 163 V HN 0.961 nan 8.190 nan 0.000 0.441 164 E N 1.501 121.698 120.200 -0.006 0.000 3.441 164 E HA 0.190 4.540 4.350 0.001 0.000 0.195 164 E C 0.540 177.131 176.600 -0.015 0.000 1.172 164 E CA 0.569 56.968 56.400 -0.002 0.000 1.457 164 E CB 0.761 30.462 29.700 0.001 0.000 1.388 164 E HN 0.962 nan 8.360 nan 0.000 0.551 165 T N 0.564 115.092 114.554 -0.044 0.000 2.832 165 T HA 0.537 4.887 4.350 0.001 0.000 0.296 165 T C -0.132 174.489 174.700 -0.132 0.000 0.968 165 T CA -0.714 61.333 62.100 -0.089 0.000 1.107 165 T CB 1.528 70.325 68.868 -0.118 0.000 0.916 165 T HN -0.014 nan 8.240 nan 0.000 0.517 166 V N 4.475 124.287 119.914 -0.170 0.000 2.531 166 V HA 0.467 4.588 4.120 0.001 0.000 0.301 166 V C -0.143 175.722 176.094 -0.383 0.000 1.034 166 V CA -0.965 61.221 62.300 -0.189 0.000 0.865 166 V CB 1.710 33.500 31.823 -0.055 0.000 0.995 166 V HN 0.910 nan 8.190 nan 0.000 0.424 167 I N 5.334 125.680 120.570 -0.372 0.000 2.354 167 I HA 0.400 4.570 4.170 0.001 0.000 0.292 167 I C -0.841 175.111 176.117 -0.275 0.000 0.989 167 I CA -0.610 60.391 61.300 -0.498 0.000 1.188 167 I CB 1.679 39.233 38.000 -0.744 0.000 1.342 167 I HN 0.307 nan 8.210 nan 0.000 0.457 168 L N 8.187 129.276 121.223 -0.222 0.000 2.331 168 L HA 0.677 5.017 4.340 0.001 0.000 0.275 168 L C -0.663 176.150 176.870 -0.096 0.000 1.022 168 L CA -0.613 54.114 54.840 -0.187 0.000 0.812 168 L CB 1.830 43.831 42.059 -0.097 0.000 1.257 168 L HN 0.299 nan 8.230 nan 0.000 0.435 169 V N 3.459 123.286 119.914 -0.146 0.000 2.848 169 V HA 0.130 4.251 4.120 0.001 0.000 0.262 169 V C 0.054 176.117 176.094 -0.052 0.000 1.061 169 V CA -0.683 61.627 62.300 0.017 0.000 0.930 169 V CB 1.646 33.605 31.823 0.228 0.000 1.058 169 V HN 0.936 nan 8.190 nan 0.000 0.491 170 S N 2.979 118.669 115.700 -0.017 0.000 2.584 170 S HA 0.774 5.245 4.470 0.001 0.000 0.270 170 S C 0.971 175.540 174.600 -0.051 0.000 1.346 170 S CA 0.896 59.077 58.200 -0.032 0.000 1.018 170 S CB 1.598 64.803 63.200 0.009 0.000 0.899 170 S HN 2.387 nan 8.310 nan 0.000 0.542 171 G N 1.323 110.000 108.800 -0.206 0.000 2.527 171 G HA2 -0.215 3.745 3.960 0.001 0.000 0.262 171 G HA3 -0.215 3.745 3.960 0.001 0.000 0.262 171 G C -0.012 174.641 174.900 -0.412 0.000 1.153 171 G CA -0.030 44.646 45.100 -0.706 0.000 0.954 171 G HN 1.517 nan 8.290 nan 0.000 0.552 172 S N 1.707 117.329 115.700 -0.131 0.000 2.665 172 S HA 0.538 5.008 4.470 0.001 0.000 0.230 172 S C 1.097 175.799 174.600 0.170 0.000 1.326 172 S CA 0.710 58.969 58.200 0.098 0.000 1.055 172 S CB 0.791 64.107 63.200 0.194 0.000 1.178 172 S HN 1.469 nan 8.310 nan 0.000 0.489 173 G N 1.236 110.164 108.800 0.213 0.000 2.986 173 G HA2 -0.063 3.897 3.960 0.001 0.000 0.213 173 G HA3 -0.063 3.897 3.960 0.001 0.000 0.213 173 G C 1.478 176.633 174.900 0.425 0.000 1.156 173 G CA 0.455 45.763 45.100 0.345 0.000 0.763 173 G HN 0.669 nan 8.290 nan 0.000 0.547 174 T N -0.719 114.063 114.554 0.380 0.000 2.721 174 T HA -0.155 4.195 4.350 0.001 0.000 0.268 174 T C 2.462 177.279 174.700 0.195 0.000 1.038 174 T CA 1.729 64.025 62.100 0.327 0.000 1.145 174 T CB -0.796 68.229 68.868 0.261 0.000 0.858 174 T HN 0.213 nan 8.240 nan 0.000 0.459 175 G N 1.398 110.302 108.800 0.173 0.000 2.485 175 G HA2 -0.099 3.861 3.960 0.001 0.000 0.221 175 G HA3 -0.099 3.861 3.960 0.001 0.000 0.221 175 G C 1.399 176.359 174.900 0.100 0.000 1.115 175 G CA 0.778 45.952 45.100 0.123 0.000 0.751 175 G HN 0.579 nan 8.290 nan 0.000 0.567 176 L N -0.206 121.094 121.223 0.129 0.000 2.599 176 L HA 0.184 4.524 4.340 0.001 0.000 0.230 176 L C 2.405 179.247 176.870 -0.046 0.000 1.141 176 L CA -0.522 54.379 54.840 0.102 0.000 0.877 176 L CB -0.086 42.128 42.059 0.258 0.000 1.009 176 L HN 0.100 nan 8.230 nan 0.000 0.447 177 L N 1.387 122.543 121.223 -0.113 0.000 2.010 177 L HA -0.202 4.138 4.340 0.001 0.000 0.219 177 L C -0.137 176.643 176.870 -0.150 0.000 1.077 177 L CA 2.471 57.175 54.840 -0.226 0.000 0.773 177 L CB -1.421 40.592 42.059 -0.077 0.000 0.892 177 L HN 0.191 nan 8.230 nan 0.000 0.436 178 P HA -0.216 nan 4.420 nan 0.000 0.220 178 P C 0.971 178.264 177.300 -0.013 0.000 1.144 178 P CA 1.723 64.805 63.100 -0.030 0.000 0.800 178 P CB -0.040 31.655 31.700 -0.008 0.000 0.772 179 K N -0.805 119.610 120.400 0.025 0.000 2.361 179 K HA 0.140 4.460 4.320 0.001 0.000 0.194 179 K C 0.480 177.225 176.600 0.242 0.000 1.032 179 K CA -0.147 56.205 56.287 0.108 0.000 1.048 179 K CB 0.306 32.844 32.500 0.063 0.000 0.842 179 K HN -0.044 nan 8.250 nan 0.000 0.526 180 V N 4.332 124.270 119.914 0.040 0.000 2.539 180 V HA -0.093 4.028 4.120 0.001 0.000 0.300 180 V C 0.396 176.421 176.094 -0.115 0.000 1.019 180 V CA 0.844 63.018 62.300 -0.209 0.000 1.160 180 V CB 0.192 31.685 31.823 -0.550 0.000 0.901 180 V HN 0.397 nan 8.190 nan 0.000 0.481 181 D N 3.364 123.700 120.400 -0.107 0.000 2.895 181 D HA 0.449 5.090 4.640 0.001 0.000 0.350 181 D C -0.124 176.100 176.300 -0.126 0.000 1.389 181 D CA -0.005 53.955 54.000 -0.067 0.000 0.812 181 D CB 0.907 41.725 40.800 0.031 0.000 1.164 181 D HN 0.527 nan 8.370 nan 0.000 0.455 182 A N -0.092 122.612 122.820 -0.193 0.000 2.387 182 A HA 0.521 4.841 4.320 0.001 0.000 0.298 182 A C 0.488 177.990 177.584 -0.136 0.000 1.165 182 A CA -0.568 51.356 52.037 -0.188 0.000 0.814 182 A CB 1.253 20.084 19.000 -0.282 0.000 1.357 182 A HN -0.057 nan 8.150 nan 0.000 0.443 183 D N -0.877 119.456 120.400 -0.111 0.000 2.269 183 D HA 0.094 4.735 4.640 0.001 0.000 0.208 183 D C 0.052 176.300 176.300 -0.088 0.000 0.963 183 D CA 1.284 55.235 54.000 -0.081 0.000 0.864 183 D CB 0.026 40.793 40.800 -0.055 0.000 0.936 183 D HN 0.246 nan 8.370 nan 0.000 0.505 184 L N -0.818 120.343 121.223 -0.103 0.000 2.465 184 L HA 0.525 4.865 4.340 0.001 0.000 0.257 184 L C -2.073 174.754 176.870 -0.070 0.000 0.988 184 L CA -1.116 53.666 54.840 -0.096 0.000 0.827 184 L CB 2.408 44.404 42.059 -0.105 0.000 1.397 184 L HN -0.216 nan 8.230 nan 0.000 0.410 185 F N 4.317 124.109 119.950 -0.263 0.000 2.539 185 F HA 0.781 5.308 4.527 0.000 0.000 0.318 185 F C -1.426 174.205 175.800 -0.282 0.000 1.135 185 F CA -0.786 57.036 58.000 -0.295 0.000 0.915 185 F CB 1.826 40.655 39.000 -0.285 0.000 1.176 185 F HN 0.241 nan 8.300 nan 0.000 0.440 186 V N 5.600 125.052 119.914 -0.770 0.000 2.417 186 V HA 0.736 4.856 4.120 0.001 0.000 0.291 186 V C -0.147 175.412 176.094 -0.891 0.000 1.024 186 V CA -0.262 61.630 62.300 -0.681 0.000 0.861 186 V CB 1.345 32.940 31.823 -0.379 0.000 0.985 186 V HN 0.959 nan 8.190 nan 0.000 0.436 187 T N 2.496 116.643 114.554 -0.678 0.000 2.671 187 T HA 0.609 4.960 4.350 0.001 0.000 0.300 187 T C 0.840 175.470 174.700 -0.116 0.000 1.238 187 T CA 0.454 62.303 62.100 -0.419 0.000 1.020 187 T CB 1.709 70.323 68.868 -0.423 0.000 1.503 187 T HN 0.670 nan 8.240 nan 0.000 0.497 188 G N -0.216 108.584 108.800 0.000 0.000 2.662 188 G HA2 0.269 4.230 3.960 0.001 0.000 0.207 188 G HA3 0.269 4.230 3.960 0.001 0.000 0.207 188 G C 0.161 175.173 174.900 0.186 0.000 1.154 188 G CA 0.154 45.303 45.100 0.082 0.000 0.837 188 G HN 0.632 nan 8.290 nan 0.000 0.580 189 E N 1.624 121.910 120.200 0.144 0.000 2.156 189 E HA 0.357 4.707 4.350 0.001 0.000 0.279 189 E C -2.487 174.011 176.600 -0.170 0.000 0.965 189 E CA -2.284 54.157 56.400 0.069 0.000 0.789 189 E CB 2.381 32.176 29.700 0.157 0.000 1.098 189 E HN 0.115 nan 8.360 nan 0.000 0.397 190 P HA 0.223 nan 4.420 nan 0.000 0.290 190 P C -1.317 175.779 177.300 -0.340 0.000 1.276 190 P CA -0.499 61.958 63.100 -1.072 0.000 0.808 190 P CB 1.232 32.272 31.700 -1.101 0.000 0.966 191 K N 1.343 121.637 120.400 -0.176 0.000 2.292 191 K HA 0.177 4.497 4.320 0.001 0.000 0.257 191 K C 1.037 177.700 176.600 0.105 0.000 0.940 191 K CA -0.523 55.773 56.287 0.015 0.000 0.811 191 K CB 1.181 33.719 32.500 0.063 0.000 1.120 191 K HN 0.495 nan 8.250 nan 0.000 0.428 192 H N 1.780 120.878 119.070 0.046 0.000 2.353 192 H HA -0.170 4.387 4.556 0.001 0.000 0.298 192 H C 1.616 177.025 175.328 0.135 0.000 1.103 192 H CA 2.698 58.789 56.048 0.071 0.000 1.293 192 H CB 0.246 30.018 29.762 0.017 0.000 1.372 192 H HN 0.611 nan 8.280 nan 0.000 0.501 193 S N -0.116 115.640 115.700 0.094 0.000 2.528 193 S HA -0.114 4.356 4.470 0.001 0.000 0.244 193 S C 1.740 176.380 174.600 0.066 0.000 0.982 193 S CA 1.005 59.243 58.200 0.064 0.000 0.953 193 S CB -0.737 62.532 63.200 0.114 0.000 0.754 193 S HN 0.456 nan 8.310 nan 0.000 0.529 194 V N -3.643 116.329 119.914 0.095 0.000 3.528 194 V HA 0.435 4.555 4.120 0.001 0.000 0.294 194 V C 1.374 177.552 176.094 0.140 0.000 1.404 194 V CA -0.354 62.019 62.300 0.121 0.000 1.065 194 V CB -1.185 30.728 31.823 0.150 0.000 0.904 194 V HN 0.249 nan 8.190 nan 0.000 0.435 195 F N 2.438 122.364 119.950 -0.039 0.000 2.000 195 F HA -0.187 4.340 4.527 0.001 0.000 0.296 195 F C 2.713 178.507 175.800 -0.009 0.000 1.159 195 F CA 2.710 60.672 58.000 -0.064 0.000 1.183 195 F CB -0.494 38.319 39.000 -0.311 0.000 0.959 195 F HN 0.248 nan 8.300 nan 0.000 0.490 196 H N -0.155 119.022 119.070 0.178 0.000 2.390 196 H HA -0.190 4.366 4.556 0.001 0.000 0.298 196 H C 2.268 177.620 175.328 0.040 0.000 1.106 196 H CA 1.759 57.862 56.048 0.092 0.000 1.297 196 H CB -0.715 29.119 29.762 0.120 0.000 1.375 196 H HN 0.525 nan 8.280 nan 0.000 0.509 197 E N 0.435 120.711 120.200 0.126 0.000 2.051 197 E HA -0.145 4.205 4.350 0.001 0.000 0.192 197 E C 1.884 178.471 176.600 -0.022 0.000 0.991 197 E CA 1.485 57.919 56.400 0.056 0.000 0.799 197 E CB 0.171 29.899 29.700 0.046 0.000 0.748 197 E HN 0.297 nan 8.360 nan 0.000 0.449 198 T N 0.343 114.842 114.554 -0.091 0.000 2.665 198 T HA -0.186 4.165 4.350 0.001 0.000 0.268 198 T C 1.428 175.898 174.700 -0.384 0.000 1.035 198 T CA 1.769 63.718 62.100 -0.252 0.000 1.151 198 T CB -0.363 68.296 68.868 -0.348 0.000 0.862 198 T HN 0.184 nan 8.240 nan 0.000 0.438 199 F N 1.119 120.928 119.950 -0.234 0.000 2.149 199 F HA 0.097 4.624 4.527 0.001 0.000 0.294 199 F C 2.543 178.284 175.800 -0.098 0.000 1.095 199 F CA 0.717 58.601 58.000 -0.194 0.000 1.276 199 F CB -0.442 38.389 39.000 -0.282 0.000 1.023 199 F HN 0.143 nan 8.300 nan 0.000 0.480 200 E N -0.023 120.246 120.200 0.115 0.000 2.219 200 E HA -0.252 4.099 4.350 0.001 0.000 0.198 200 E C 1.793 178.407 176.600 0.024 0.000 0.998 200 E CA 1.002 57.444 56.400 0.071 0.000 0.818 200 E CB -0.218 29.525 29.700 0.072 0.000 0.741 200 E HN 0.258 nan 8.360 nan 0.000 0.477 201 R N -0.092 120.402 120.500 -0.011 0.000 2.388 201 R HA 0.072 4.413 4.340 0.001 0.000 0.247 201 R C 0.441 176.709 176.300 -0.053 0.000 0.931 201 R CA 0.509 56.590 56.100 -0.032 0.000 1.082 201 R CB 0.160 30.432 30.300 -0.046 0.000 1.135 201 R HN 0.157 nan 8.270 nan 0.000 0.525 202 G N 1.714 110.484 108.800 -0.050 0.000 2.395 202 G HA2 -0.271 3.690 3.960 0.001 0.000 0.300 202 G HA3 -0.271 3.690 3.960 0.001 0.000 0.300 202 G C -0.498 174.341 174.900 -0.103 0.000 0.998 202 G CA 0.233 45.297 45.100 -0.060 0.000 1.046 202 G HN 0.171 nan 8.290 nan 0.000 0.513 203 L N -0.070 121.053 121.223 -0.167 0.000 2.343 203 L HA 0.482 4.823 4.340 0.001 0.000 0.275 203 L C 0.552 177.295 176.870 -0.211 0.000 1.056 203 L CA -0.620 54.115 54.840 -0.175 0.000 0.804 203 L CB 1.382 43.331 42.059 -0.183 0.000 1.203 203 L HN 0.323 nan 8.230 nan 0.000 0.440 204 N N 1.289 119.897 118.700 -0.153 0.000 2.419 204 N HA 0.649 5.389 4.740 0.001 0.000 0.277 204 N C -1.496 173.927 175.510 -0.145 0.000 1.006 204 N CA -0.457 52.504 53.050 -0.148 0.000 0.923 204 N CB 1.686 40.109 38.487 -0.106 0.000 1.140 204 N HN 0.209 nan 8.380 nan 0.000 0.488 205 V N 3.638 123.436 119.914 -0.193 0.000 2.686 205 V HA 0.448 4.568 4.120 0.001 0.000 0.306 205 V C -0.743 175.089 176.094 -0.438 0.000 1.065 205 V CA -0.739 61.389 62.300 -0.287 0.000 0.894 205 V CB 1.993 33.637 31.823 -0.298 0.000 1.004 205 V HN 0.549 nan 8.190 nan 0.000 0.424 206 I N 4.196 124.455 120.570 -0.520 0.000 2.389 206 I HA 0.432 4.603 4.170 0.001 0.000 0.288 206 I C -1.180 174.596 176.117 -0.568 0.000 0.999 206 I CA -0.644 60.394 61.300 -0.437 0.000 1.129 206 I CB 1.675 39.521 38.000 -0.258 0.000 1.288 206 I HN 0.554 nan 8.210 nan 0.000 0.444 207 Y N 4.326 124.538 120.300 -0.147 0.000 2.434 207 Y HA 0.444 4.995 4.550 0.001 0.000 0.341 207 Y C 0.948 176.808 175.900 -0.066 0.000 0.965 207 Y CA -0.640 57.392 58.100 -0.113 0.000 1.205 207 Y CB 1.609 40.008 38.460 -0.102 0.000 1.121 207 Y HN 0.672 nan 8.280 nan 0.000 0.507 208 A N 2.844 125.702 122.820 0.062 0.000 2.423 208 A HA 0.567 4.888 4.320 0.001 0.000 0.246 208 A C 0.956 178.607 177.584 0.111 0.000 1.278 208 A CA 0.290 52.366 52.037 0.065 0.000 0.903 208 A CB -0.663 18.353 19.000 0.027 0.000 0.997 208 A HN 1.127 nan 8.150 nan 0.000 0.510 209 G N -1.372 107.512 108.800 0.139 0.000 2.907 209 G HA2 -0.126 3.834 3.960 0.001 0.000 0.686 209 G HA3 -0.126 3.834 3.960 0.001 0.000 0.686 209 G C 0.162 175.190 174.900 0.213 0.000 1.115 209 G CA 0.061 45.264 45.100 0.172 0.000 0.760 209 G HN 0.439 nan 8.290 nan 0.000 0.620 210 H N 1.331 120.495 119.070 0.156 0.000 2.363 210 H HA -0.074 4.482 4.556 0.001 0.000 0.301 210 H C 2.121 177.584 175.328 0.225 0.000 1.074 210 H CA 2.572 58.731 56.048 0.184 0.000 1.354 210 H CB -0.011 29.850 29.762 0.164 0.000 1.397 210 H HN 0.687 nan 8.280 nan 0.000 0.516 211 Y N 1.823 122.290 120.300 0.278 0.000 2.133 211 Y HA -0.152 4.399 4.550 0.001 0.000 0.287 211 Y C 2.114 178.077 175.900 0.105 0.000 1.134 211 Y CA 1.888 60.089 58.100 0.169 0.000 1.133 211 Y CB -0.291 38.194 38.460 0.043 0.000 0.987 211 Y HN 0.126 nan 8.280 nan 0.000 0.502 212 D N -0.784 119.739 120.400 0.204 0.000 2.311 212 D HA -0.141 4.499 4.640 0.001 0.000 0.212 212 D C 2.017 178.338 176.300 0.036 0.000 0.972 212 D CA 1.771 55.805 54.000 0.057 0.000 0.887 212 D CB -0.289 40.600 40.800 0.148 0.000 0.915 212 D HN 0.599 nan 8.370 nan 0.000 0.497 213 T N -2.759 111.864 114.554 0.115 0.000 3.040 213 T HA 0.088 4.439 4.350 0.001 0.000 0.252 213 T C 1.308 176.116 174.700 0.181 0.000 1.064 213 T CA -0.028 62.209 62.100 0.229 0.000 1.110 213 T CB 0.119 69.061 68.868 0.123 0.000 0.921 213 T HN -0.015 nan 8.240 nan 0.000 0.480 214 E N 0.728 120.951 120.200 0.038 0.000 2.370 214 E HA 0.176 4.526 4.350 0.001 0.000 0.194 214 E C 0.888 177.381 176.600 -0.178 0.000 1.057 214 E CA -0.168 56.200 56.400 -0.055 0.000 1.011 214 E CB 0.286 30.015 29.700 0.048 0.000 1.132 214 E HN 0.333 nan 8.360 nan 0.000 0.450 215 T N -0.618 113.731 114.554 -0.341 0.000 3.044 215 T HA 0.017 4.368 4.350 0.001 0.000 0.255 215 T C 1.106 175.494 174.700 -0.520 0.000 1.073 215 T CA 0.432 62.212 62.100 -0.533 0.000 1.125 215 T CB 0.055 68.411 68.868 -0.854 0.000 0.908 215 T HN 0.150 nan 8.240 nan 0.000 0.480 216 F N 1.114 120.983 119.950 -0.135 0.000 2.259 216 F HA 0.185 4.712 4.527 0.001 0.000 0.298 216 F C 2.454 178.208 175.800 -0.077 0.000 1.088 216 F CA 0.667 58.606 58.000 -0.102 0.000 1.358 216 F CB -0.896 38.058 39.000 -0.076 0.000 1.040 216 F HN 0.194 nan 8.300 nan 0.000 0.505 217 G N 0.742 109.579 108.800 0.062 0.000 2.454 217 G HA2 -0.183 3.778 3.960 0.001 0.000 0.214 217 G HA3 -0.183 3.778 3.960 0.001 0.000 0.214 217 G C 1.843 176.751 174.900 0.014 0.000 1.217 217 G CA 1.486 46.607 45.100 0.034 0.000 0.799 217 G HN 0.285 nan 8.290 nan 0.000 0.538 218 V N -0.029 119.900 119.914 0.026 0.000 2.278 218 V HA -0.274 3.846 4.120 0.001 0.000 0.251 218 V C 2.486 178.546 176.094 -0.056 0.000 1.062 218 V CA 2.667 65.001 62.300 0.057 0.000 1.038 218 V CB -0.968 30.959 31.823 0.172 0.000 0.646 218 V HN 0.341 nan 8.190 nan 0.000 0.447 219 K N 1.094 121.446 120.400 -0.080 0.000 2.009 219 K HA -0.098 4.222 4.320 0.001 0.000 0.210 219 K C 2.544 178.953 176.600 -0.319 0.000 1.049 219 K CA 1.767 57.917 56.287 -0.228 0.000 0.929 219 K CB -0.724 31.713 32.500 -0.106 0.000 0.714 219 K HN 0.590 nan 8.250 nan 0.000 0.440 220 A N 1.895 124.648 122.820 -0.111 0.000 1.859 220 A HA -0.211 4.109 4.320 0.001 0.000 0.217 220 A C 2.168 179.683 177.584 -0.116 0.000 1.198 220 A CA 1.411 53.410 52.037 -0.064 0.000 0.629 220 A CB -0.921 18.094 19.000 0.025 0.000 0.830 220 A HN 0.276 nan 8.150 nan 0.000 0.446 221 L N -0.849 120.324 121.223 -0.084 0.000 1.997 221 L HA -0.317 4.023 4.340 0.001 0.000 0.216 221 L C 3.017 179.792 176.870 -0.158 0.000 1.074 221 L CA 1.855 56.671 54.840 -0.039 0.000 0.763 221 L CB -0.544 41.523 42.059 0.014 0.000 0.890 221 L HN 0.491 nan 8.230 nan 0.000 0.434 222 A N -0.682 121.886 122.820 -0.420 0.000 1.902 222 A HA -0.197 4.123 4.320 0.001 0.000 0.217 222 A C 2.396 179.446 177.584 -0.891 0.000 1.181 222 A CA 1.782 53.380 52.037 -0.731 0.000 0.623 222 A CB -0.746 17.522 19.000 -1.220 0.000 0.818 222 A HN 0.561 nan 8.150 nan 0.000 0.443 223 A N -1.093 121.224 122.820 -0.838 0.000 1.972 223 A HA -0.142 4.178 4.320 0.001 0.000 0.219 223 A C 2.000 179.557 177.584 -0.046 0.000 1.169 223 A CA 2.083 53.978 52.037 -0.236 0.000 0.635 223 A CB -0.783 18.219 19.000 0.003 0.000 0.810 223 A HN 0.768 nan 8.150 nan 0.000 0.446 224 H N 0.193 119.160 119.070 -0.171 0.000 2.326 224 H HA 0.018 4.574 4.556 0.000 0.000 0.301 224 H C 1.646 176.880 175.328 -0.156 0.000 1.081 224 H CA 1.946 57.910 56.048 -0.140 0.000 1.334 224 H CB -0.357 29.313 29.762 -0.153 0.000 1.385 224 H HN 0.349 nan 8.280 nan 0.000 0.504 225 L N 0.120 121.226 121.223 -0.194 0.000 2.191 225 L HA -0.108 4.233 4.340 0.001 0.000 0.212 225 L C 2.489 179.306 176.870 -0.087 0.000 1.103 225 L CA 1.659 56.404 54.840 -0.158 0.000 0.769 225 L CB -0.372 41.663 42.059 -0.039 0.000 0.908 225 L HN 0.462 nan 8.230 nan 0.000 0.438 226 E N 0.412 120.587 120.200 -0.040 0.000 2.285 226 E HA -0.130 4.220 4.350 0.001 0.000 0.194 226 E C 2.172 178.759 176.600 -0.023 0.000 0.997 226 E CA 0.787 57.222 56.400 0.058 0.000 0.845 226 E CB 0.159 30.005 29.700 0.243 0.000 0.782 226 E HN 0.441 nan 8.360 nan 0.000 0.491 227 A N 1.061 123.822 122.820 -0.098 0.000 1.970 227 A HA -0.039 4.282 4.320 0.001 0.000 0.216 227 A C 2.164 179.591 177.584 -0.261 0.000 1.170 227 A CA 0.930 52.893 52.037 -0.123 0.000 0.645 227 A CB -0.175 18.777 19.000 -0.079 0.000 0.816 227 A HN 0.132 nan 8.150 nan 0.000 0.447 228 R N -2.602 117.606 120.500 -0.486 0.000 2.290 228 R HA 0.191 4.531 4.340 0.001 0.000 0.197 228 R C -0.056 175.654 176.300 -0.983 0.000 0.913 228 R CA 0.496 56.112 56.100 -0.807 0.000 1.040 228 R CB 0.168 29.738 30.300 -1.217 0.000 0.992 228 R HN 0.445 nan 8.270 nan 0.000 0.500 229 F N -1.516 118.278 119.950 -0.261 0.000 2.915 229 F HA 0.364 4.891 4.527 0.001 0.000 0.347 229 F C 1.120 176.837 175.800 -0.139 0.000 1.104 229 F CA 0.176 58.043 58.000 -0.222 0.000 1.126 229 F CB 1.206 40.039 39.000 -0.279 0.000 1.145 229 F HN 0.114 nan 8.300 nan 0.000 0.541 230 G N 1.581 110.397 108.800 0.028 0.000 2.166 230 G HA2 -0.327 3.634 3.960 0.001 0.000 0.260 230 G HA3 -0.327 3.634 3.960 0.001 0.000 0.260 230 G C 0.237 175.174 174.900 0.063 0.000 0.986 230 G CA 0.103 45.224 45.100 0.035 0.000 0.683 230 G HN 0.299 nan 8.290 nan 0.000 0.527 231 L N 2.264 123.537 121.223 0.083 0.000 2.410 231 L HA 0.315 4.655 4.340 0.001 0.000 0.273 231 L C -1.095 175.868 176.870 0.156 0.000 1.144 231 L CA -1.700 53.189 54.840 0.081 0.000 0.863 231 L CB 0.660 42.743 42.059 0.040 0.000 1.140 231 L HN 0.040 nan 8.230 nan 0.000 0.463 232 P HA 0.157 nan 4.420 nan 0.000 0.276 232 P C -1.358 176.109 177.300 0.278 0.000 1.244 232 P CA -0.369 62.828 63.100 0.161 0.000 0.801 232 P CB 1.045 32.786 31.700 0.069 0.000 1.006 233 W N 0.759 122.095 121.300 0.059 0.000 3.075 233 W HA 0.648 5.308 4.660 0.001 0.000 0.334 233 W C -2.538 174.040 176.519 0.098 0.000 1.243 233 W CA -1.173 56.224 57.345 0.085 0.000 1.170 233 W CB 0.752 30.273 29.460 0.102 0.000 1.452 233 W HN 0.258 nan 8.180 nan 0.000 0.572 234 V N 2.676 122.739 119.914 0.249 0.000 2.925 234 V HA 0.660 4.780 4.120 0.001 0.000 0.311 234 V C -1.728 174.587 176.094 0.368 0.000 1.104 234 V CA -0.869 61.473 62.300 0.071 0.000 0.954 234 V CB 2.415 34.274 31.823 0.060 0.000 1.022 234 V HN 0.472 nan 8.190 nan 0.000 0.427 235 F N 6.452 126.484 119.950 0.137 0.000 2.410 235 F HA 0.649 5.177 4.527 0.001 0.000 0.349 235 F C -0.596 175.309 175.800 0.175 0.000 1.117 235 F CA -0.795 57.365 58.000 0.266 0.000 1.104 235 F CB 1.115 40.273 39.000 0.263 0.000 1.122 235 F HN 0.426 nan 8.300 nan 0.000 0.483 236 L N 6.056 126.980 121.223 -0.499 0.000 2.255 236 L HA 0.266 4.607 4.340 0.001 0.000 0.289 236 L C -0.646 175.801 176.870 -0.705 0.000 1.046 236 L CA -0.616 53.996 54.840 -0.379 0.000 0.816 236 L CB 0.685 42.676 42.059 -0.113 0.000 1.197 236 L HN 0.529 nan 8.230 nan 0.000 0.427 237 D N 2.610 122.770 120.400 -0.399 0.000 2.249 237 D HA 0.237 4.877 4.640 0.001 0.000 0.246 237 D C -0.294 176.041 176.300 0.057 0.000 1.114 237 D CA -0.131 53.790 54.000 -0.132 0.000 0.854 237 D CB 0.684 41.572 40.800 0.147 0.000 1.132 237 D HN 0.568 nan 8.370 nan 0.000 0.461 238 H N 1.330 120.434 119.070 0.055 0.000 2.514 238 H HA 0.419 4.975 4.556 0.001 0.000 0.226 238 H C -2.731 172.301 175.328 -0.493 0.000 1.421 238 H CA -1.736 54.242 56.048 -0.117 0.000 1.394 238 H CB 0.408 30.124 29.762 -0.077 0.000 1.701 238 H HN 0.076 nan 8.280 nan 0.000 0.515 239 P HA -0.004 nan 4.420 nan 0.000 0.267 239 P C 0.788 177.727 177.300 -0.602 0.000 1.205 239 P CA 0.240 62.722 63.100 -1.031 0.000 0.765 239 P CB 1.853 33.328 31.700 -0.376 0.000 0.828 240 T N -1.332 112.859 114.554 -0.605 0.000 3.015 240 T HA 0.262 4.612 4.350 0.001 0.000 0.250 240 T C 1.327 175.946 174.700 -0.135 0.000 1.057 240 T CA 0.712 62.667 62.100 -0.242 0.000 1.066 240 T CB -0.589 68.195 68.868 -0.140 0.000 0.959 240 T HN 0.613 nan 8.240 nan 0.000 0.488 241 G N 1.218 109.950 108.800 -0.113 0.000 2.141 241 G HA2 -0.143 3.817 3.960 0.001 0.000 0.242 241 G HA3 -0.143 3.817 3.960 0.001 0.000 0.242 241 G C -0.166 174.737 174.900 0.005 0.000 0.982 241 G CA 0.330 45.408 45.100 -0.037 0.000 0.662 241 G HN 0.648 nan 8.290 nan 0.000 0.527 242 L N 0.000 121.242 121.223 0.031 0.000 2.949 242 L HA 0.000 4.340 4.340 0.001 0.000 0.249 242 L CA 0.000 54.880 54.840 0.067 0.000 0.813 242 L CB 0.000 42.073 42.059 0.024 0.000 0.961 242 L HN 0.000 nan 8.230 nan 0.000 0.502