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 1ubu_1_S DATA FIRST_RESID 1 DATA SEQUENCE LMGPRRPSVV YLHNAECTGC SESVLRAFEP YIDTLILDTL SLDYHETIMA DATA SEQUENCE AAGDAAEAAL EQAVNSPHGF IAVVEGGIPT AANGIYGKVA NHTMLDICSR DATA SEQUENCE ILPKAQAVIA YGTCATFGGV QAAKPNPTGA KGVNDALKHL GVKAINIAGC DATA SEQUENCE PPNPYNLVGT IVYYLKNKAA PELDSLNRPT MFFGQTVHEQ CPRLPHFDAG DATA SEQUENCE EFAPSFESEE ARKGWCLYEL GCKGPVTMNN CPKIKFNQTN WPVDAGHPCI DATA SEQUENCE GCSEPDFWDA MTPFYQN 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 L HA 0.000 nan 4.340 nan 0.000 0.249 1 L C 0.000 176.883 176.870 0.022 0.000 1.165 1 L CA 0.000 54.858 54.840 0.030 0.000 0.813 1 L CB 0.000 42.086 42.059 0.046 0.000 0.961 2 M N -0.102 119.506 119.600 0.013 0.000 3.196 2 M HA 0.677 5.156 4.480 -0.000 0.000 0.279 2 M C -0.773 175.497 176.300 -0.049 0.000 1.173 2 M CA 0.487 55.780 55.300 -0.011 0.000 0.820 2 M CB 1.229 33.838 32.600 0.015 0.000 1.621 2 M HN 0.195 nan 8.290 nan 0.000 0.521 3 G N 0.968 109.666 108.800 -0.170 0.000 2.556 3 G HA2 0.232 4.192 3.960 -0.000 0.000 0.114 3 G HA3 0.232 4.192 3.960 -0.000 0.000 0.114 3 G C -2.964 171.422 174.900 -0.856 0.000 0.956 3 G CA 0.200 44.977 45.100 -0.538 0.000 1.263 3 G HN 0.548 nan 8.290 nan 0.000 0.486 4 P HA -0.021 nan 4.420 nan 0.000 0.283 4 P C 1.126 178.333 177.300 -0.156 0.000 1.388 4 P CA 0.645 63.563 63.100 -0.303 0.000 0.977 4 P CB 0.091 31.704 31.700 -0.145 0.000 1.287 5 R N -0.792 119.663 120.500 -0.074 0.000 2.301 5 R HA -0.238 4.102 4.340 -0.000 0.000 0.250 5 R C 0.707 176.993 176.300 -0.024 0.000 1.102 5 R CA 1.849 57.929 56.100 -0.035 0.000 0.933 5 R CB -1.472 28.814 30.300 -0.024 0.000 0.955 5 R HN 0.510 nan 8.270 nan 0.000 0.439 6 R N 1.752 122.238 120.500 -0.022 0.000 2.428 6 R HA 0.279 4.619 4.340 -0.000 0.000 0.294 6 R C -2.132 174.180 176.300 0.020 0.000 1.000 6 R CA -1.936 54.166 56.100 0.003 0.000 0.960 6 R CB 0.858 31.163 30.300 0.008 0.000 1.076 6 R HN 0.112 nan 8.270 nan 0.000 0.475 7 P HA -0.043 nan 4.420 nan 0.000 0.268 7 P C -0.591 176.769 177.300 0.100 0.000 1.204 7 P CA 0.007 63.154 63.100 0.080 0.000 0.768 7 P CB 1.197 32.955 31.700 0.096 0.000 0.842 8 S N 2.433 118.211 115.700 0.130 0.000 2.505 8 S HA 0.281 4.751 4.470 -0.000 0.000 0.276 8 S C -0.251 174.474 174.600 0.209 0.000 1.274 8 S CA -0.487 57.808 58.200 0.158 0.000 1.053 8 S CB -0.184 63.129 63.200 0.188 0.000 0.919 8 S HN 0.221 nan 8.310 nan 0.000 0.490 9 V N 6.120 126.148 119.914 0.189 0.000 2.448 9 V HA 0.464 4.583 4.120 -0.000 0.000 0.295 9 V C -0.434 175.797 176.094 0.229 0.000 1.025 9 V CA -0.736 61.694 62.300 0.217 0.000 0.859 9 V CB 1.865 33.799 31.823 0.185 0.000 0.988 9 V HN 0.728 nan 8.190 nan 0.000 0.431 10 V N 5.381 125.446 119.914 0.251 0.000 2.347 10 V HA 0.378 4.497 4.120 -0.000 0.000 0.280 10 V C -0.902 175.329 176.094 0.228 0.000 1.021 10 V CA -0.629 61.785 62.300 0.190 0.000 0.847 10 V CB 1.332 33.117 31.823 -0.063 0.000 0.990 10 V HN 0.800 nan 8.190 nan 0.000 0.444 11 Y N 6.014 126.402 120.300 0.146 0.000 2.334 11 Y HA 0.664 5.214 4.550 -0.000 0.000 0.336 11 Y C -0.455 175.455 175.900 0.018 0.000 0.960 11 Y CA -0.680 57.424 58.100 0.008 0.000 1.164 11 Y CB 1.138 39.548 38.460 -0.083 0.000 1.155 11 Y HN 0.495 nan 8.280 nan 0.000 0.478 12 L N 5.933 127.159 121.223 0.005 0.000 2.325 12 L HA 0.457 4.797 4.340 -0.000 0.000 0.278 12 L C -0.664 176.172 176.870 -0.057 0.000 1.023 12 L CA -0.899 53.998 54.840 0.095 0.000 0.811 12 L CB 1.495 43.576 42.059 0.036 0.000 1.249 12 L HN 0.595 nan 8.230 nan 0.000 0.431 13 H N 2.683 121.834 119.070 0.135 0.000 2.638 13 H HA 0.343 4.899 4.556 -0.000 0.000 0.317 13 H C -0.580 174.802 175.328 0.090 0.000 1.006 13 H CA -0.566 55.551 56.048 0.116 0.000 1.222 13 H CB 1.637 31.468 29.762 0.114 0.000 1.419 13 H HN 0.630 nan 8.280 nan 0.000 0.489 14 N N 1.405 120.196 118.700 0.151 0.000 2.129 14 N HA 0.190 4.930 4.740 -0.000 0.000 0.245 14 N C 0.236 175.814 175.510 0.113 0.000 1.262 14 N CA -0.374 52.744 53.050 0.114 0.000 0.910 14 N CB -0.091 38.438 38.487 0.070 0.000 1.215 14 N HN 0.532 nan 8.380 nan 0.000 0.366 15 A N 0.980 123.850 122.820 0.083 0.000 2.391 15 A HA 0.464 4.783 4.320 -0.000 0.000 0.316 15 A C -0.645 176.980 177.584 0.068 0.000 1.381 15 A CA -0.077 52.001 52.037 0.068 0.000 0.998 15 A CB -0.600 18.427 19.000 0.044 0.000 1.147 15 A HN 0.571 nan 8.150 nan 0.000 0.545 16 E N 0.103 120.356 120.200 0.088 0.000 2.430 16 E HA 0.430 4.779 4.350 -0.000 0.000 0.279 16 E C 0.009 176.671 176.600 0.102 0.000 1.003 16 E CA -0.259 56.205 56.400 0.107 0.000 0.801 16 E CB 0.340 30.137 29.700 0.161 0.000 1.313 16 E HN 0.586 nan 8.360 nan 0.000 0.459 17 C N -0.925 118.438 119.300 0.104 0.000 2.906 17 C HA 0.439 4.899 4.460 -0.000 0.000 0.274 17 C C 0.718 175.777 174.990 0.114 0.000 1.257 17 C CA 0.539 59.610 59.018 0.087 0.000 1.695 17 C CB -1.243 26.539 27.740 0.070 0.000 1.958 17 C HN 0.842 nan 8.230 nan 0.000 0.619 18 T N -0.093 114.563 114.554 0.170 0.000 6.412 18 T HA -0.177 4.172 4.350 -0.000 0.000 0.279 18 T C 1.212 176.022 174.700 0.184 0.000 2.177 18 T CA 1.363 63.591 62.100 0.214 0.000 3.599 18 T CB -2.038 66.924 68.868 0.157 0.000 1.259 18 T HN 0.893 nan 8.240 nan 0.000 1.146 19 G N -0.265 108.624 108.800 0.148 0.000 2.422 19 G HA2 -0.159 3.800 3.960 -0.000 0.000 0.218 19 G HA3 -0.159 3.800 3.960 -0.000 0.000 0.218 19 G C 1.723 176.723 174.900 0.167 0.000 1.140 19 G CA 1.330 46.507 45.100 0.129 0.000 0.775 19 G HN 0.694 nan 8.290 nan 0.000 0.545 20 C N 0.441 119.857 119.300 0.194 0.000 2.446 20 C HA 0.033 4.493 4.460 -0.000 0.000 0.277 20 C C 3.362 178.621 174.990 0.448 0.000 1.275 20 C CA 1.189 60.371 59.018 0.274 0.000 1.727 20 C CB -0.758 27.090 27.740 0.180 0.000 2.010 20 C HN 0.413 nan 8.230 nan 0.000 0.486 21 S N 0.490 116.429 115.700 0.398 0.000 2.370 21 S HA -0.171 4.299 4.470 -0.000 0.000 0.226 21 S C 1.829 176.564 174.600 0.224 0.000 1.033 21 S CA 1.279 59.679 58.200 0.333 0.000 1.011 21 S CB -0.334 63.087 63.200 0.368 0.000 0.852 21 S HN 0.621 nan 8.310 nan 0.000 0.457 22 E N 1.307 121.624 120.200 0.195 0.000 2.110 22 E HA -0.118 4.232 4.350 -0.000 0.000 0.193 22 E C 2.494 179.188 176.600 0.156 0.000 0.988 22 E CA 1.330 57.813 56.400 0.138 0.000 0.804 22 E CB -0.475 29.292 29.700 0.112 0.000 0.745 22 E HN 0.659 nan 8.360 nan 0.000 0.458 23 S N 0.584 116.410 115.700 0.211 0.000 2.400 23 S HA -0.117 4.352 4.470 -0.000 0.000 0.232 23 S C 2.226 176.962 174.600 0.227 0.000 1.025 23 S CA 1.325 59.667 58.200 0.237 0.000 0.993 23 S CB -0.562 62.820 63.200 0.303 0.000 0.808 23 S HN 0.057 nan 8.310 nan 0.000 0.478 24 V N 1.473 121.520 119.914 0.221 0.000 2.515 24 V HA -0.034 4.086 4.120 -0.000 0.000 0.250 24 V C 2.351 178.496 176.094 0.085 0.000 1.058 24 V CA 1.155 63.528 62.300 0.121 0.000 1.064 24 V CB -0.930 30.938 31.823 0.076 0.000 0.675 24 V HN 0.369 nan 8.190 nan 0.000 0.461 25 L N -0.004 121.268 121.223 0.082 0.000 2.353 25 L HA -0.050 4.290 4.340 -0.000 0.000 0.220 25 L C 2.216 179.149 176.870 0.105 0.000 1.133 25 L CA 1.502 56.381 54.840 0.066 0.000 0.798 25 L CB -0.787 41.299 42.059 0.046 0.000 0.922 25 L HN 0.241 nan 8.230 nan 0.000 0.445 26 R N 0.093 120.666 120.500 0.122 0.000 2.320 26 R HA 0.303 4.643 4.340 -0.000 0.000 0.211 26 R C 0.690 177.072 176.300 0.137 0.000 0.931 26 R CA 0.238 56.422 56.100 0.140 0.000 1.071 26 R CB -1.002 29.382 30.300 0.141 0.000 1.025 26 R HN 0.220 nan 8.270 nan 0.000 0.495 27 A N 1.671 124.555 122.820 0.107 0.000 2.587 27 A HA 0.077 4.397 4.320 -0.000 0.000 0.235 27 A C -0.410 177.158 177.584 -0.026 0.000 1.044 27 A CA 0.345 52.416 52.037 0.056 0.000 0.754 27 A CB -0.219 18.796 19.000 0.026 0.000 0.968 27 A HN 0.338 nan 8.150 nan 0.000 0.509 28 F N 2.079 121.858 119.950 -0.285 0.000 2.536 28 F HA 0.455 4.982 4.527 -0.000 0.000 0.322 28 F C 0.013 175.514 175.800 -0.497 0.000 1.144 28 F CA -0.384 57.245 58.000 -0.617 0.000 0.924 28 F CB 1.232 40.030 39.000 -0.338 0.000 1.181 28 F HN 0.756 nan 8.300 nan 0.000 0.438 29 E N 4.523 124.001 120.200 -1.203 0.000 2.393 29 E HA -0.153 4.197 4.350 -0.000 0.000 0.169 29 E C -2.379 174.056 176.600 -0.276 0.000 1.591 29 E CA 0.241 56.244 56.400 -0.661 0.000 0.661 29 E CB -1.247 28.015 29.700 -0.731 0.000 1.097 29 E HN 0.502 nan 8.360 nan 0.000 0.356 30 P HA 0.255 nan 4.420 nan 0.000 0.282 30 P C -0.094 177.091 177.300 -0.191 0.000 1.249 30 P CA -0.295 62.716 63.100 -0.148 0.000 0.806 30 P CB 0.548 32.217 31.700 -0.053 0.000 0.984 31 Y N 0.586 120.836 120.300 -0.083 0.000 2.295 31 Y HA 0.071 4.621 4.550 -0.000 0.000 0.331 31 Y C 2.022 177.912 175.900 -0.018 0.000 1.311 31 Y CA -0.293 57.787 58.100 -0.033 0.000 1.430 31 Y CB 0.309 38.745 38.460 -0.040 0.000 1.339 31 Y HN 0.220 nan 8.280 nan 0.000 0.552 32 I N 1.377 122.052 120.570 0.174 0.000 2.493 32 I HA -0.230 3.940 4.170 -0.000 0.000 0.254 32 I C 1.890 178.038 176.117 0.052 0.000 1.160 32 I CA 1.507 62.854 61.300 0.077 0.000 1.445 32 I CB -0.587 37.445 38.000 0.053 0.000 1.086 32 I HN 0.799 nan 8.210 nan 0.000 0.433 33 D N -1.136 119.301 120.400 0.062 0.000 2.117 33 D HA -0.182 4.457 4.640 -0.000 0.000 0.198 33 D C 1.879 178.193 176.300 0.024 0.000 0.982 33 D CA 1.888 55.901 54.000 0.021 0.000 0.828 33 D CB -1.240 39.559 40.800 -0.003 0.000 0.967 33 D HN 0.263 nan 8.370 nan 0.000 0.464 34 T N 1.188 115.769 114.554 0.045 0.000 2.720 34 T HA -0.095 4.255 4.350 -0.000 0.000 0.268 34 T C 1.871 176.585 174.700 0.022 0.000 1.037 34 T CA 0.735 62.854 62.100 0.032 0.000 1.144 34 T CB -0.165 68.731 68.868 0.048 0.000 0.864 34 T HN 0.042 nan 8.240 nan 0.000 0.444 35 L N 0.752 121.991 121.223 0.027 0.000 2.012 35 L HA -0.044 4.296 4.340 -0.000 0.000 0.210 35 L C 2.321 179.202 176.870 0.018 0.000 1.073 35 L CA 1.559 56.411 54.840 0.019 0.000 0.748 35 L CB -1.246 40.823 42.059 0.017 0.000 0.891 35 L HN 0.267 nan 8.230 nan 0.000 0.431 36 I N -1.391 119.186 120.570 0.012 0.000 2.617 36 I HA -0.151 4.019 4.170 -0.000 0.000 0.256 36 I C 2.204 178.325 176.117 0.006 0.000 1.167 36 I CA 0.811 62.115 61.300 0.006 0.000 1.469 36 I CB -0.737 37.256 38.000 -0.011 0.000 1.098 36 I HN 0.161 nan 8.210 nan 0.000 0.436 37 L N -0.370 120.855 121.223 0.004 0.000 2.357 37 L HA 0.063 4.403 4.340 -0.000 0.000 0.211 37 L C 1.733 178.604 176.870 0.002 0.000 1.075 37 L CA 1.425 56.265 54.840 0.001 0.000 0.830 37 L CB -0.416 41.641 42.059 -0.004 0.000 0.996 37 L HN 0.118 nan 8.230 nan 0.000 0.467 38 D N -2.322 118.081 120.400 0.005 0.000 2.716 38 D HA 0.058 4.698 4.640 -0.000 0.000 0.273 38 D C 1.837 178.141 176.300 0.007 0.000 1.024 38 D CA 1.049 55.051 54.000 0.004 0.000 0.944 38 D CB 0.409 41.210 40.800 0.002 0.000 1.186 38 D HN 0.097 nan 8.370 nan 0.000 0.485 39 T N 0.872 115.432 114.554 0.011 0.000 2.937 39 T HA 0.089 4.439 4.350 -0.000 0.000 0.260 39 T C 0.629 175.345 174.700 0.026 0.000 1.051 39 T CA 0.499 62.608 62.100 0.015 0.000 1.141 39 T CB 0.506 69.383 68.868 0.015 0.000 0.879 39 T HN -0.109 nan 8.240 nan 0.000 0.459 40 L N -0.255 120.987 121.223 0.031 0.000 2.327 40 L HA 0.610 4.950 4.340 -0.000 0.000 0.258 40 L C -0.326 176.570 176.870 0.043 0.000 1.024 40 L CA -0.958 53.910 54.840 0.047 0.000 0.825 40 L CB 1.909 44.004 42.059 0.060 0.000 1.386 40 L HN -0.084 nan 8.230 nan 0.000 0.417 41 S N 1.228 116.961 115.700 0.056 0.000 2.520 41 S HA 0.492 4.961 4.470 -0.000 0.000 0.324 41 S C -0.869 173.777 174.600 0.078 0.000 1.069 41 S CA -0.431 57.800 58.200 0.052 0.000 1.121 41 S CB 0.145 63.370 63.200 0.041 0.000 0.971 41 S HN 0.436 nan 8.310 nan 0.000 0.463 42 L N 5.476 126.741 121.223 0.071 0.000 2.385 42 L HA 0.465 4.805 4.340 -0.000 0.000 0.285 42 L C 0.238 177.171 176.870 0.105 0.000 1.125 42 L CA 0.520 55.420 54.840 0.101 0.000 0.890 42 L CB 0.357 42.460 42.059 0.072 0.000 1.251 42 L HN 0.595 nan 8.230 nan 0.000 0.445 43 D N 3.588 124.071 120.400 0.138 0.000 2.367 43 D HA 0.053 4.693 4.640 -0.000 0.000 0.207 43 D C -0.844 175.580 176.300 0.207 0.000 1.034 43 D CA 0.752 54.829 54.000 0.129 0.000 0.861 43 D CB 0.320 41.179 40.800 0.098 0.000 0.943 43 D HN 0.454 nan 8.370 nan 0.000 0.515 44 Y N 0.348 120.700 120.300 0.086 0.000 2.442 44 Y HA 0.367 4.916 4.550 -0.000 0.000 0.330 44 Y C -1.733 174.289 175.900 0.204 0.000 1.100 44 Y CA -0.815 57.345 58.100 0.100 0.000 1.034 44 Y CB 1.301 39.784 38.460 0.038 0.000 1.285 44 Y HN -0.127 nan 8.280 nan 0.000 0.440 45 H N 5.280 124.115 119.070 -0.392 0.000 3.267 45 H HA 0.217 4.773 4.556 -0.000 0.000 0.319 45 H C -0.365 174.778 175.328 -0.308 0.000 1.191 45 H CA -0.295 55.637 56.048 -0.195 0.000 1.562 45 H CB 1.261 30.944 29.762 -0.133 0.000 2.076 45 H HN 0.984 nan 8.280 nan 0.000 0.429 46 E N 1.601 121.699 120.200 -0.171 0.000 2.265 46 E HA -0.096 4.254 4.350 -0.000 0.000 0.196 46 E C 1.116 177.653 176.600 -0.104 0.000 0.996 46 E CA 1.803 58.072 56.400 -0.220 0.000 0.832 46 E CB 0.524 30.093 29.700 -0.219 0.000 0.756 46 E HN 0.563 nan 8.360 nan 0.000 0.491 47 T N 0.633 115.238 114.554 0.085 0.000 2.942 47 T HA -0.034 4.316 4.350 -0.000 0.000 0.265 47 T C 1.869 176.531 174.700 -0.062 0.000 1.062 47 T CA 1.088 63.186 62.100 -0.004 0.000 1.139 47 T CB -0.014 68.911 68.868 0.095 0.000 0.883 47 T HN 0.347 nan 8.240 nan 0.000 0.468 48 I N -1.607 118.903 120.570 -0.100 0.000 4.338 48 I HA 0.420 4.590 4.170 -0.000 0.000 0.329 48 I C 0.499 176.547 176.117 -0.114 0.000 1.378 48 I CA -0.742 60.466 61.300 -0.153 0.000 1.170 48 I CB -0.069 37.774 38.000 -0.261 0.000 1.206 48 I HN 0.067 nan 8.210 nan 0.000 0.432 49 M N 0.882 120.422 119.600 -0.100 0.000 2.240 49 M HA 0.585 5.065 4.480 -0.000 0.000 0.333 49 M C 1.147 177.410 176.300 -0.062 0.000 1.110 49 M CA 0.565 55.814 55.300 -0.085 0.000 1.173 49 M CB 1.329 33.858 32.600 -0.118 0.000 1.458 49 M HN 0.052 nan 8.290 nan 0.000 0.458 50 A N 2.840 125.635 122.820 -0.041 0.000 1.872 50 A HA 0.305 4.624 4.320 -0.000 0.000 0.214 50 A C 1.333 178.907 177.584 -0.017 0.000 1.187 50 A CA 1.159 53.180 52.037 -0.026 0.000 0.614 50 A CB -0.841 18.149 19.000 -0.017 0.000 0.826 50 A HN 1.018 nan 8.150 nan 0.000 0.442 51 A N -0.633 122.182 122.820 -0.008 0.000 2.407 51 A HA 0.595 4.915 4.320 -0.000 0.000 0.248 51 A C 0.345 177.933 177.584 0.007 0.000 1.082 51 A CA 0.340 52.383 52.037 0.009 0.000 0.785 51 A CB -0.034 18.985 19.000 0.032 0.000 1.020 51 A HN 1.466 nan 8.150 nan 0.000 0.489 52 A N 0.686 123.517 122.820 0.018 0.000 2.485 52 A HA 0.906 5.226 4.320 -0.000 0.000 0.292 52 A C 0.877 178.486 177.584 0.041 0.000 1.147 52 A CA 0.232 52.283 52.037 0.023 0.000 0.750 52 A CB 0.460 19.465 19.000 0.009 0.000 1.331 52 A HN 2.838 nan 8.150 nan 0.000 0.419 53 G N 0.383 109.212 108.800 0.049 0.000 2.596 53 G HA2 -0.306 3.653 3.960 -0.000 0.000 0.295 53 G HA3 -0.306 3.653 3.960 -0.000 0.000 0.295 53 G C 0.495 175.434 174.900 0.064 0.000 1.240 53 G CA 0.879 46.009 45.100 0.051 0.000 0.985 53 G HN 0.778 nan 8.290 nan 0.000 0.555 54 D N 0.585 121.015 120.400 0.050 0.000 2.149 54 D HA -0.014 4.626 4.640 -0.000 0.000 0.198 54 D C 2.787 179.118 176.300 0.052 0.000 0.990 54 D CA 2.199 56.228 54.000 0.049 0.000 0.839 54 D CB -0.696 40.125 40.800 0.036 0.000 0.948 54 D HN 0.781 nan 8.370 nan 0.000 0.460 55 A N 0.986 123.836 122.820 0.049 0.000 1.930 55 A HA -0.005 4.314 4.320 -0.000 0.000 0.217 55 A C 2.327 179.956 177.584 0.075 0.000 1.175 55 A CA 1.986 54.053 52.037 0.049 0.000 0.627 55 A CB -0.524 18.498 19.000 0.037 0.000 0.815 55 A HN 0.240 nan 8.150 nan 0.000 0.443 56 A N 0.030 122.910 122.820 0.099 0.000 1.873 56 A HA -0.155 4.164 4.320 -0.000 0.000 0.215 56 A C 1.905 179.629 177.584 0.234 0.000 1.186 56 A CA 1.516 53.662 52.037 0.182 0.000 0.616 56 A CB -0.559 18.544 19.000 0.171 0.000 0.823 56 A HN 0.612 nan 8.150 nan 0.000 0.442 57 E N -0.125 120.160 120.200 0.142 0.000 2.118 57 E HA -0.167 4.182 4.350 -0.000 0.000 0.195 57 E C 2.256 178.866 176.600 0.016 0.000 0.992 57 E CA 1.020 57.457 56.400 0.062 0.000 0.804 57 E CB -0.302 29.429 29.700 0.052 0.000 0.741 57 E HN 0.625 nan 8.360 nan 0.000 0.458 58 A N 1.539 124.381 122.820 0.037 0.000 1.930 58 A HA -0.028 4.291 4.320 -0.000 0.000 0.217 58 A C 2.410 180.004 177.584 0.017 0.000 1.175 58 A CA 1.441 53.488 52.037 0.017 0.000 0.627 58 A CB -0.470 18.545 19.000 0.025 0.000 0.815 58 A HN 0.279 nan 8.150 nan 0.000 0.443 59 A N -0.404 122.453 122.820 0.062 0.000 1.933 59 A HA -0.041 4.279 4.320 -0.000 0.000 0.218 59 A C 2.120 179.728 177.584 0.041 0.000 1.175 59 A CA 1.746 53.833 52.037 0.084 0.000 0.628 59 A CB -0.567 18.526 19.000 0.155 0.000 0.814 59 A HN 0.661 nan 8.150 nan 0.000 0.444 60 L N 0.378 121.578 121.223 -0.038 0.000 2.027 60 L HA -0.150 4.190 4.340 -0.000 0.000 0.206 60 L C 2.451 179.170 176.870 -0.252 0.000 1.074 60 L CA 2.712 57.360 54.840 -0.321 0.000 0.745 60 L CB -0.658 40.960 42.059 -0.735 0.000 0.898 60 L HN 0.604 nan 8.230 nan 0.000 0.433 61 E N -0.311 119.787 120.200 -0.170 0.000 2.077 61 E HA -0.343 4.007 4.350 -0.000 0.000 0.193 61 E C 2.033 178.572 176.600 -0.101 0.000 0.989 61 E CA 1.923 58.242 56.400 -0.135 0.000 0.800 61 E CB -0.408 29.241 29.700 -0.085 0.000 0.746 61 E HN 0.797 nan 8.360 nan 0.000 0.452 62 Q N 0.054 119.816 119.800 -0.063 0.000 2.119 62 Q HA -0.110 4.230 4.340 -0.000 0.000 0.201 62 Q C 2.068 178.044 176.000 -0.040 0.000 0.972 62 Q CA 1.529 57.314 55.803 -0.029 0.000 0.847 62 Q CB -0.143 28.594 28.738 -0.002 0.000 0.903 62 Q HN 0.358 nan 8.270 nan 0.000 0.433 63 A N 0.424 123.191 122.820 -0.088 0.000 1.897 63 A HA -0.094 4.226 4.320 -0.000 0.000 0.215 63 A C 2.138 179.570 177.584 -0.254 0.000 1.181 63 A CA 1.381 53.347 52.037 -0.117 0.000 0.620 63 A CB -0.769 18.153 19.000 -0.130 0.000 0.821 63 A HN 0.442 nan 8.150 nan 0.000 0.443 64 V N -2.076 117.598 119.914 -0.400 0.000 2.667 64 V HA -0.070 4.050 4.120 -0.000 0.000 0.252 64 V C 1.180 177.240 176.094 -0.057 0.000 1.065 64 V CA 2.060 64.020 62.300 -0.567 0.000 1.083 64 V CB -0.862 30.662 31.823 -0.499 0.000 0.692 64 V HN 0.435 nan 8.190 nan 0.000 0.468 65 N N 1.262 119.942 118.700 -0.033 0.000 2.322 65 N HA 0.126 4.866 4.740 -0.000 0.000 0.194 65 N C 0.827 176.380 175.510 0.071 0.000 1.126 65 N CA 0.767 53.840 53.050 0.039 0.000 0.845 65 N CB 0.223 38.715 38.487 0.008 0.000 0.976 65 N HN 0.615 nan 8.380 nan 0.000 0.475 66 S N 1.873 117.635 115.700 0.103 0.000 2.549 66 S HA 0.114 4.584 4.470 -0.000 0.000 0.286 66 S C -1.268 173.400 174.600 0.113 0.000 1.314 66 S CA -1.006 57.275 58.200 0.135 0.000 1.062 66 S CB 1.014 64.334 63.200 0.200 0.000 0.865 66 S HN 0.019 nan 8.310 nan 0.000 0.498 67 P HA -0.070 nan 4.420 nan 0.000 0.225 67 P C 0.682 177.896 177.300 -0.143 0.000 1.148 67 P CA 1.154 64.199 63.100 -0.091 0.000 0.779 67 P CB -0.099 31.482 31.700 -0.199 0.000 0.780 68 H N -1.156 117.954 119.070 0.066 0.000 2.548 68 H HA 0.266 4.821 4.556 -0.000 0.000 0.268 68 H C 1.187 176.564 175.328 0.081 0.000 0.975 68 H CA 1.007 57.093 56.048 0.064 0.000 1.195 68 H CB 0.029 29.829 29.762 0.063 0.000 1.397 68 H HN 0.139 nan 8.280 nan 0.000 0.572 69 G N 1.170 110.095 108.800 0.208 0.000 2.692 69 G HA2 -0.082 3.878 3.960 -0.000 0.000 0.686 69 G HA3 -0.082 3.878 3.960 -0.000 0.000 0.686 69 G C -0.816 174.239 174.900 0.258 0.000 1.243 69 G CA -0.347 44.850 45.100 0.161 0.000 0.782 69 G HN 0.347 nan 8.290 nan 0.000 0.625 70 F N -0.918 119.074 119.950 0.070 0.000 2.626 70 F HA 0.880 5.407 4.527 -0.000 0.000 0.311 70 F C -0.366 175.465 175.800 0.051 0.000 1.088 70 F CA -2.193 55.847 58.000 0.066 0.000 0.949 70 F CB 1.197 40.228 39.000 0.053 0.000 1.322 70 F HN 0.536 nan 8.300 nan 0.000 0.461 71 I N 2.315 122.961 120.570 0.127 0.000 2.392 71 I HA 0.655 4.825 4.170 -0.000 0.000 0.295 71 I C -0.123 176.107 176.117 0.188 0.000 0.985 71 I CA -1.011 60.292 61.300 0.005 0.000 1.221 71 I CB 1.687 39.701 38.000 0.023 0.000 1.366 71 I HN 0.915 nan 8.210 nan 0.000 0.467 72 A N 6.408 129.271 122.820 0.071 0.000 2.292 72 A HA 0.743 5.063 4.320 -0.000 0.000 0.319 72 A C -0.644 176.926 177.584 -0.024 0.000 1.206 72 A CA -0.476 51.647 52.037 0.144 0.000 0.835 72 A CB 1.004 20.113 19.000 0.181 0.000 1.164 72 A HN 0.460 nan 8.150 nan 0.000 0.505 73 V N 3.325 123.183 119.914 -0.094 0.000 2.417 73 V HA 0.449 4.569 4.120 -0.000 0.000 0.291 73 V C -0.414 175.387 176.094 -0.487 0.000 1.024 73 V CA -0.455 61.670 62.300 -0.291 0.000 0.861 73 V CB 1.474 33.084 31.823 -0.356 0.000 0.985 73 V HN 0.636 nan 8.190 nan 0.000 0.436 74 V N 4.331 124.033 119.914 -0.353 0.000 2.448 74 V HA 0.482 4.602 4.120 -0.000 0.000 0.295 74 V C -0.135 175.800 176.094 -0.265 0.000 1.025 74 V CA -0.609 61.512 62.300 -0.298 0.000 0.859 74 V CB 1.749 33.490 31.823 -0.137 0.000 0.988 74 V HN 0.966 nan 8.190 nan 0.000 0.431 75 E N 3.444 123.473 120.200 -0.284 0.000 2.166 75 E HA 0.658 5.008 4.350 -0.000 0.000 0.275 75 E C 0.021 176.605 176.600 -0.026 0.000 0.941 75 E CA 0.213 56.549 56.400 -0.107 0.000 0.784 75 E CB 1.771 31.440 29.700 -0.053 0.000 1.115 75 E HN 1.166 nan 8.360 nan 0.000 0.399 76 G N 1.929 110.735 108.800 0.010 0.000 2.675 76 G HA2 0.051 4.010 3.960 -0.000 0.000 0.686 76 G HA3 0.051 4.010 3.960 -0.000 0.000 0.686 76 G C 0.017 174.933 174.900 0.026 0.000 1.215 76 G CA -0.641 44.483 45.100 0.040 0.000 0.777 76 G HN 0.767 nan 8.290 nan 0.000 0.638 77 G N -0.820 108.003 108.800 0.038 0.000 2.537 77 G HA2 0.614 4.574 3.960 -0.000 0.000 0.273 77 G HA3 0.614 4.574 3.960 -0.000 0.000 0.273 77 G C 0.255 175.181 174.900 0.044 0.000 1.189 77 G CA -0.756 44.367 45.100 0.039 0.000 0.881 77 G HN 0.965 nan 8.290 nan 0.000 0.535 78 I N 2.294 122.893 120.570 0.048 0.000 2.307 78 I HA 0.224 4.394 4.170 -0.000 0.000 0.289 78 I C -2.051 174.104 176.117 0.062 0.000 1.021 78 I CA -2.019 59.315 61.300 0.057 0.000 1.224 78 I CB 2.159 40.193 38.000 0.058 0.000 1.376 78 I HN 0.204 nan 8.210 nan 0.000 0.470 79 P HA 0.114 nan 4.420 nan 0.000 0.276 79 P C 0.561 177.924 177.300 0.104 0.000 1.243 79 P CA -0.178 62.975 63.100 0.089 0.000 0.768 79 P CB 0.859 32.636 31.700 0.128 0.000 0.856 80 T N -0.689 113.921 114.554 0.093 0.000 2.985 80 T HA 0.372 4.722 4.350 -0.000 0.000 0.254 80 T C 0.854 175.612 174.700 0.097 0.000 1.021 80 T CA -0.066 62.085 62.100 0.084 0.000 0.957 80 T CB -0.101 68.802 68.868 0.059 0.000 1.047 80 T HN 0.362 nan 8.240 nan 0.000 0.511 81 A N 1.201 124.105 122.820 0.141 0.000 2.448 81 A HA 0.641 4.960 4.320 -0.000 0.000 0.239 81 A C 1.480 179.164 177.584 0.167 0.000 1.080 81 A CA 0.099 52.234 52.037 0.164 0.000 0.779 81 A CB -1.004 18.125 19.000 0.214 0.000 1.026 81 A HN 1.736 nan 8.150 nan 0.000 0.499 82 A N 1.083 123.964 122.820 0.102 0.000 2.704 82 A HA -0.177 4.143 4.320 -0.000 0.000 0.299 82 A C 0.849 178.422 177.584 -0.018 0.000 1.507 82 A CA 1.526 53.571 52.037 0.013 0.000 0.776 82 A CB -2.305 16.649 19.000 -0.077 0.000 1.027 82 A HN 2.348 nan 8.150 nan 0.000 0.475 83 N N -2.954 115.754 118.700 0.014 0.000 2.747 83 N HA -0.117 4.622 4.740 -0.000 0.000 0.249 83 N C 1.458 176.977 175.510 0.016 0.000 1.107 83 N CA 2.772 55.828 53.050 0.010 0.000 0.707 83 N CB -1.378 37.106 38.487 -0.006 0.000 1.054 83 N HN 2.462 nan 8.380 nan 0.000 0.555 84 G N -1.321 107.502 108.800 0.039 0.000 2.159 84 G HA2 -0.347 3.613 3.960 -0.000 0.000 0.256 84 G HA3 -0.347 3.613 3.960 -0.000 0.000 0.256 84 G C 0.984 175.903 174.900 0.031 0.000 0.977 84 G CA 0.323 45.458 45.100 0.058 0.000 0.652 84 G HN 0.420 nan 8.290 nan 0.000 0.531 85 I N -0.031 120.504 120.570 -0.057 0.000 2.530 85 I HA -0.002 4.168 4.170 -0.000 0.000 0.257 85 I C 2.214 178.240 176.117 -0.152 0.000 1.179 85 I CA 1.099 62.309 61.300 -0.150 0.000 1.440 85 I CB -0.351 37.485 38.000 -0.273 0.000 1.087 85 I HN 0.398 nan 8.210 nan 0.000 0.440 86 Y N -0.097 120.210 120.300 0.011 0.000 2.561 86 Y HA 0.265 4.814 4.550 -0.000 0.000 0.291 86 Y C 1.468 177.377 175.900 0.015 0.000 1.141 86 Y CA 0.369 58.474 58.100 0.009 0.000 1.303 86 Y CB -0.236 38.227 38.460 0.005 0.000 1.015 86 Y HN 0.076 nan 8.280 nan 0.000 0.547 87 G N 0.316 109.200 108.800 0.140 0.000 2.739 87 G HA2 0.592 4.552 3.960 -0.000 0.000 0.291 87 G HA3 0.592 4.552 3.960 -0.000 0.000 0.291 87 G C -1.177 173.769 174.900 0.077 0.000 1.478 87 G CA -0.841 44.321 45.100 0.104 0.000 1.062 87 G HN -0.060 nan 8.290 nan 0.000 0.532 88 K N 1.189 121.628 120.400 0.064 0.000 2.469 88 K HA 0.695 5.015 4.320 -0.000 0.000 0.254 88 K C -1.239 175.404 176.600 0.071 0.000 0.939 88 K CA -0.913 55.410 56.287 0.060 0.000 0.812 88 K CB 3.385 35.899 32.500 0.022 0.000 1.301 88 K HN 0.279 nan 8.250 nan 0.000 0.433 89 V N 1.234 121.207 119.914 0.099 0.000 2.588 89 V HA 0.459 4.579 4.120 -0.000 0.000 0.304 89 V C 0.284 176.456 176.094 0.130 0.000 1.042 89 V CA -0.528 61.839 62.300 0.111 0.000 0.877 89 V CB 1.278 33.185 31.823 0.140 0.000 0.996 89 V HN 1.037 nan 8.190 nan 0.000 0.425 90 A N 4.142 127.019 122.820 0.095 0.000 2.799 90 A HA -0.279 4.040 4.320 -0.000 0.000 0.287 90 A C 1.150 178.680 177.584 -0.090 0.000 1.484 90 A CA 1.351 53.437 52.037 0.082 0.000 0.813 90 A CB -2.239 16.885 19.000 0.207 0.000 1.009 90 A HN 1.605 nan 8.150 nan 0.000 0.545 91 N N -1.883 116.750 118.700 -0.112 0.000 2.741 91 N HA -0.225 4.515 4.740 -0.000 0.000 0.251 91 N C -0.236 175.047 175.510 -0.379 0.000 1.112 91 N CA 1.187 54.111 53.050 -0.210 0.000 0.750 91 N CB -0.829 37.527 38.487 -0.219 0.000 1.119 91 N HN 0.892 nan 8.380 nan 0.000 0.561 92 H N 0.272 119.349 119.070 0.013 0.000 2.492 92 H HA 0.217 4.773 4.556 -0.000 0.000 0.345 92 H C 0.462 175.801 175.328 0.018 0.000 1.136 92 H CA 0.191 56.246 56.048 0.011 0.000 1.202 92 H CB 1.602 31.369 29.762 0.008 0.000 1.524 92 H HN 0.187 nan 8.280 nan 0.000 0.506 93 T N -0.672 113.960 114.554 0.129 0.000 2.900 93 T HA 0.077 4.427 4.350 -0.000 0.000 0.307 93 T C 1.644 176.403 174.700 0.098 0.000 1.065 93 T CA -0.591 61.562 62.100 0.088 0.000 1.105 93 T CB 0.815 69.722 68.868 0.065 0.000 0.979 93 T HN 0.531 nan 8.240 nan 0.000 0.544 94 M N 1.254 120.907 119.600 0.088 0.000 2.213 94 M HA 0.011 4.491 4.480 -0.000 0.000 0.263 94 M C 2.228 178.569 176.300 0.069 0.000 1.062 94 M CA 1.208 56.557 55.300 0.082 0.000 1.105 94 M CB -0.471 32.180 32.600 0.084 0.000 1.385 94 M HN 0.627 nan 8.290 nan 0.000 0.417 95 L N 0.263 121.529 121.223 0.071 0.000 2.017 95 L HA -0.272 4.068 4.340 -0.000 0.000 0.208 95 L C 1.975 178.883 176.870 0.063 0.000 1.073 95 L CA 2.110 56.992 54.840 0.070 0.000 0.745 95 L CB -0.451 41.653 42.059 0.074 0.000 0.894 95 L HN 0.319 nan 8.230 nan 0.000 0.432 96 D N -0.181 120.257 120.400 0.063 0.000 2.117 96 D HA -0.201 4.439 4.640 -0.000 0.000 0.198 96 D C 2.144 178.456 176.300 0.019 0.000 0.982 96 D CA 1.305 55.335 54.000 0.050 0.000 0.828 96 D CB -0.058 40.784 40.800 0.069 0.000 0.967 96 D HN 0.388 nan 8.370 nan 0.000 0.464 97 I N -0.144 120.438 120.570 0.019 0.000 2.142 97 I HA -0.323 3.847 4.170 -0.000 0.000 0.240 97 I C 2.434 178.543 176.117 -0.014 0.000 1.078 97 I CA 0.843 62.130 61.300 -0.022 0.000 1.343 97 I CB -0.240 37.760 38.000 0.001 0.000 1.046 97 I HN 0.224 nan 8.210 nan 0.000 0.405 98 C N -0.161 119.147 119.300 0.012 0.000 2.440 98 C HA -0.097 4.363 4.460 -0.000 0.000 0.278 98 C C 3.145 178.139 174.990 0.006 0.000 1.295 98 C CA 0.902 59.927 59.018 0.012 0.000 1.738 98 C CB -0.926 26.826 27.740 0.020 0.000 1.987 98 C HN 0.478 nan 8.230 nan 0.000 0.492 99 S N 0.311 116.018 115.700 0.012 0.000 2.400 99 S HA -0.151 4.318 4.470 -0.000 0.000 0.232 99 S C 2.005 176.599 174.600 -0.010 0.000 1.025 99 S CA 1.291 59.491 58.200 0.000 0.000 0.993 99 S CB -0.239 62.981 63.200 0.032 0.000 0.808 99 S HN 0.642 nan 8.310 nan 0.000 0.478 100 R N -0.036 120.458 120.500 -0.010 0.000 2.112 100 R HA 0.256 4.596 4.340 -0.000 0.000 0.216 100 R C 2.032 178.333 176.300 0.002 0.000 1.080 100 R CA 0.722 56.812 56.100 -0.015 0.000 0.996 100 R CB -0.159 30.116 30.300 -0.043 0.000 0.902 100 R HN 0.393 nan 8.270 nan 0.000 0.449 101 I N 0.584 121.159 120.570 0.008 0.000 2.429 101 I HA -0.152 4.018 4.170 -0.000 0.000 0.247 101 I C 2.081 178.287 176.117 0.149 0.000 1.099 101 I CA 0.806 62.145 61.300 0.066 0.000 1.422 101 I CB -0.050 37.953 38.000 0.005 0.000 1.112 101 I HN 0.065 nan 8.210 nan 0.000 0.430 102 L N 0.956 122.224 121.223 0.075 0.000 2.093 102 L HA -0.096 4.244 4.340 -0.000 0.000 0.208 102 L C -0.440 176.429 176.870 -0.001 0.000 1.085 102 L CA 1.229 56.100 54.840 0.051 0.000 0.755 102 L CB -1.900 40.163 42.059 0.006 0.000 0.904 102 L HN 0.185 nan 8.230 nan 0.000 0.435 103 P HA -0.147 nan 4.420 nan 0.000 0.228 103 P C 1.020 178.301 177.300 -0.031 0.000 1.151 103 P CA 1.231 64.309 63.100 -0.036 0.000 0.770 103 P CB -0.008 31.670 31.700 -0.037 0.000 0.786 104 K N -1.009 119.402 120.400 0.018 0.000 2.426 104 K HA 0.233 4.552 4.320 -0.000 0.000 0.193 104 K C 0.922 177.391 176.600 -0.217 0.000 1.028 104 K CA -0.198 56.101 56.287 0.020 0.000 1.047 104 K CB 0.098 32.718 32.500 0.200 0.000 0.821 104 K HN 0.075 nan 8.250 nan 0.000 0.513 105 A N 1.174 123.753 122.820 -0.402 0.000 2.386 105 A HA 0.038 4.358 4.320 -0.000 0.000 0.248 105 A C 0.939 178.217 177.584 -0.511 0.000 1.082 105 A CA -0.308 51.170 52.037 -0.932 0.000 0.789 105 A CB 0.480 19.116 19.000 -0.606 0.000 1.025 105 A HN 0.079 nan 8.150 nan 0.000 0.490 106 Q N -0.200 119.316 119.800 -0.472 0.000 2.230 106 Q HA 0.154 4.493 4.340 -0.000 0.000 0.202 106 Q C 0.506 176.414 176.000 -0.153 0.000 0.963 106 Q CA 1.423 57.112 55.803 -0.191 0.000 0.866 106 Q CB -0.189 28.509 28.738 -0.066 0.000 0.931 106 Q HN 0.908 nan 8.270 nan 0.000 0.452 107 A N -0.449 122.214 122.820 -0.262 0.000 2.589 107 A HA 0.589 4.909 4.320 -0.000 0.000 0.296 107 A C -1.332 176.090 177.584 -0.271 0.000 1.062 107 A CA -0.598 51.256 52.037 -0.304 0.000 0.686 107 A CB 1.653 20.286 19.000 -0.611 0.000 1.282 107 A HN -0.069 nan 8.150 nan 0.000 0.404 108 V N 2.085 121.874 119.914 -0.208 0.000 2.540 108 V HA 0.523 4.643 4.120 -0.000 0.000 0.302 108 V C -0.575 175.437 176.094 -0.136 0.000 1.035 108 V CA -0.228 61.984 62.300 -0.146 0.000 0.873 108 V CB 1.521 33.283 31.823 -0.103 0.000 0.992 108 V HN 0.698 nan 8.190 nan 0.000 0.428 109 I N 3.774 124.273 120.570 -0.119 0.000 2.362 109 I HA 0.631 4.801 4.170 -0.000 0.000 0.289 109 I C 0.466 176.540 176.117 -0.072 0.000 0.994 109 I CA -0.583 60.666 61.300 -0.085 0.000 1.158 109 I CB 1.825 39.782 38.000 -0.072 0.000 1.315 109 I HN 0.686 nan 8.210 nan 0.000 0.451 110 A N 6.591 129.373 122.820 -0.062 0.000 2.302 110 A HA 0.349 4.668 4.320 -0.000 0.000 0.295 110 A C -1.163 176.410 177.584 -0.017 0.000 1.235 110 A CA -0.020 51.974 52.037 -0.073 0.000 0.876 110 A CB -0.031 18.902 19.000 -0.112 0.000 1.133 110 A HN 0.603 nan 8.150 nan 0.000 0.533 111 Y N 2.498 122.707 120.300 -0.151 0.000 2.334 111 Y HA 0.510 5.060 4.550 -0.000 0.000 0.336 111 Y C 0.468 176.332 175.900 -0.060 0.000 0.960 111 Y CA 0.265 58.308 58.100 -0.094 0.000 1.164 111 Y CB 0.969 39.376 38.460 -0.088 0.000 1.155 111 Y HN 1.572 nan 8.280 nan 0.000 0.478 112 G N 3.162 111.676 108.800 -0.476 0.000 2.675 112 G HA2 -0.209 3.751 3.960 -0.000 0.000 0.686 112 G HA3 -0.209 3.751 3.960 -0.000 0.000 0.686 112 G C 0.438 175.209 174.900 -0.215 0.000 1.215 112 G CA -0.374 44.511 45.100 -0.357 0.000 0.777 112 G HN 0.653 nan 8.290 nan 0.000 0.638 113 T N 0.396 114.888 114.554 -0.103 0.000 2.803 113 T HA -0.214 4.136 4.350 -0.000 0.000 0.269 113 T C 2.595 177.321 174.700 0.044 0.000 1.052 113 T CA 2.362 64.447 62.100 -0.025 0.000 1.136 113 T CB -0.343 68.690 68.868 0.276 0.000 0.864 113 T HN 0.741 nan 8.240 nan 0.000 0.467 114 C N 1.504 120.854 119.300 0.083 0.000 2.436 114 C HA 0.057 4.517 4.460 -0.000 0.000 0.277 114 C C 3.225 178.221 174.990 0.011 0.000 1.241 114 C CA 0.453 59.521 59.018 0.084 0.000 1.721 114 C CB -1.406 26.380 27.740 0.077 0.000 2.043 114 C HN 0.658 nan 8.230 nan 0.000 0.472 115 A N 0.934 123.726 122.820 -0.046 0.000 1.969 115 A HA -0.157 4.163 4.320 -0.000 0.000 0.218 115 A C 2.255 179.760 177.584 -0.132 0.000 1.169 115 A CA 2.486 54.481 52.037 -0.070 0.000 0.635 115 A CB -1.028 17.922 19.000 -0.084 0.000 0.810 115 A HN 0.718 nan 8.150 nan 0.000 0.445 116 T N -3.925 110.455 114.554 -0.290 0.000 2.851 116 T HA 0.024 4.373 4.350 -0.000 0.000 0.262 116 T C 0.998 175.504 174.700 -0.322 0.000 1.043 116 T CA 1.348 63.136 62.100 -0.520 0.000 1.140 116 T CB -0.319 67.845 68.868 -1.174 0.000 0.872 116 T HN 0.271 nan 8.240 nan 0.000 0.446 117 F N 0.546 120.523 119.950 0.044 0.000 2.798 117 F HA 0.630 5.157 4.527 -0.000 0.000 0.328 117 F C 1.848 177.692 175.800 0.073 0.000 1.098 117 F CA -0.793 57.241 58.000 0.057 0.000 1.172 117 F CB 0.519 39.565 39.000 0.077 0.000 1.072 117 F HN 0.464 nan 8.300 nan 0.000 0.555 118 G N -0.143 108.776 108.800 0.198 0.000 2.397 118 G HA2 0.097 4.057 3.960 -0.000 0.000 0.211 118 G HA3 0.097 4.057 3.960 -0.000 0.000 0.211 118 G C 1.039 176.026 174.900 0.145 0.000 1.077 118 G CA 0.121 45.307 45.100 0.143 0.000 0.649 118 G HN 1.119 nan 8.290 nan 0.000 0.511 119 G N -1.179 107.769 108.800 0.247 0.000 2.569 119 G HA2 0.001 3.961 3.960 -0.000 0.000 0.259 119 G HA3 0.001 3.961 3.960 -0.000 0.000 0.259 119 G C 1.293 176.260 174.900 0.112 0.000 1.263 119 G CA 1.974 47.265 45.100 0.319 0.000 0.928 119 G HN 1.754 nan 8.290 nan 0.000 0.572 120 V N 1.571 121.421 119.914 -0.108 0.000 2.358 120 V HA -0.118 4.002 4.120 -0.000 0.000 0.246 120 V C 2.911 178.712 176.094 -0.489 0.000 1.047 120 V CA 3.156 64.951 62.300 -0.842 0.000 1.035 120 V CB -0.465 30.830 31.823 -0.880 0.000 0.658 120 V HN 0.880 nan 8.190 nan 0.000 0.452 121 Q N 0.260 119.915 119.800 -0.242 0.000 2.435 121 Q HA 0.062 4.402 4.340 -0.000 0.000 0.207 121 Q C 1.842 177.759 176.000 -0.139 0.000 0.956 121 Q CA 1.476 57.168 55.803 -0.185 0.000 0.917 121 Q CB -0.530 28.137 28.738 -0.120 0.000 0.997 121 Q HN 0.637 nan 8.270 nan 0.000 0.497 122 A N 0.995 123.759 122.820 -0.093 0.000 2.208 122 A HA 0.463 4.783 4.320 -0.000 0.000 0.209 122 A C 1.238 178.794 177.584 -0.047 0.000 1.161 122 A CA 0.372 52.385 52.037 -0.040 0.000 0.782 122 A CB -0.268 18.750 19.000 0.030 0.000 0.816 122 A HN 0.447 nan 8.150 nan 0.000 0.477 123 A N 0.572 123.328 122.820 -0.107 0.000 2.507 123 A HA 0.326 4.646 4.320 -0.000 0.000 0.235 123 A C 0.404 177.942 177.584 -0.077 0.000 1.070 123 A CA -0.161 51.829 52.037 -0.079 0.000 0.768 123 A CB -0.016 18.883 19.000 -0.168 0.000 1.011 123 A HN 0.483 nan 8.150 nan 0.000 0.502 124 K N 1.564 121.935 120.400 -0.047 0.000 2.524 124 K HA 0.104 4.424 4.320 -0.000 0.000 0.279 124 K C -1.584 174.977 176.600 -0.064 0.000 0.993 124 K CA -0.364 55.894 56.287 -0.047 0.000 1.030 124 K CB 0.366 32.846 32.500 -0.034 0.000 0.891 124 K HN 0.552 nan 8.250 nan 0.000 0.488 125 P HA 0.008 nan 4.420 nan 0.000 0.254 125 P C -0.913 176.348 177.300 -0.065 0.000 1.494 125 P CA -0.022 63.046 63.100 -0.054 0.000 0.961 125 P CB -0.175 31.497 31.700 -0.047 0.000 1.493 126 N N 1.448 120.098 118.700 -0.083 0.000 2.667 126 N HA -0.117 4.623 4.740 -0.000 0.000 0.263 126 N C -1.403 174.037 175.510 -0.118 0.000 1.038 126 N CA -0.296 52.699 53.050 -0.092 0.000 0.749 126 N CB 0.033 38.486 38.487 -0.055 0.000 0.892 126 N HN 0.165 nan 8.380 nan 0.000 0.546 127 P HA -0.136 nan 4.420 nan 0.000 0.220 127 P C 1.118 178.200 177.300 -0.363 0.000 1.148 127 P CA 1.536 64.505 63.100 -0.219 0.000 0.803 127 P CB -0.084 31.473 31.700 -0.239 0.000 0.782 128 T N -5.195 109.132 114.554 -0.380 0.000 3.122 128 T HA 0.384 4.734 4.350 -0.000 0.000 0.250 128 T C 1.272 175.919 174.700 -0.089 0.000 1.067 128 T CA 0.229 62.069 62.100 -0.433 0.000 0.966 128 T CB -1.073 67.558 68.868 -0.395 0.000 1.002 128 T HN 0.222 nan 8.240 nan 0.000 0.542 129 G N 1.554 110.317 108.800 -0.061 0.000 2.323 129 G HA2 -0.030 3.930 3.960 -0.000 0.000 0.292 129 G HA3 -0.030 3.930 3.960 -0.000 0.000 0.292 129 G C 0.260 175.169 174.900 0.014 0.000 1.040 129 G CA -0.144 44.956 45.100 -0.000 0.000 0.942 129 G HN 1.217 nan 8.290 nan 0.000 0.506 130 A N -0.291 122.524 122.820 -0.007 0.000 2.477 130 A HA 0.655 4.975 4.320 -0.000 0.000 0.246 130 A C 0.652 178.256 177.584 0.034 0.000 1.078 130 A CA 0.511 52.555 52.037 0.013 0.000 0.770 130 A CB 0.510 19.505 19.000 -0.008 0.000 1.011 130 A HN 0.574 nan 8.150 nan 0.000 0.494 131 K N 1.328 121.757 120.400 0.049 0.000 2.477 131 K HA 0.551 4.871 4.320 -0.000 0.000 0.255 131 K C 0.347 176.989 176.600 0.069 0.000 0.952 131 K CA -0.538 55.788 56.287 0.064 0.000 0.826 131 K CB 2.151 34.690 32.500 0.064 0.000 1.331 131 K HN 0.818 nan 8.250 nan 0.000 0.437 132 G N 0.122 108.976 108.800 0.089 0.000 2.636 132 G HA2 0.134 4.093 3.960 -0.000 0.000 0.246 132 G HA3 0.134 4.093 3.960 -0.000 0.000 0.246 132 G C 1.022 175.952 174.900 0.051 0.000 1.216 132 G CA -0.580 44.563 45.100 0.072 0.000 0.854 132 G HN 0.305 nan 8.290 nan 0.000 0.572 133 V N 1.143 121.068 119.914 0.017 0.000 2.295 133 V HA -0.199 3.921 4.120 -0.000 0.000 0.246 133 V C 2.664 178.772 176.094 0.023 0.000 1.049 133 V CA 2.023 64.330 62.300 0.011 0.000 1.024 133 V CB -0.465 31.345 31.823 -0.021 0.000 0.648 133 V HN 0.646 nan 8.190 nan 0.000 0.447 134 N N -0.047 118.668 118.700 0.026 0.000 2.270 134 N HA -0.140 4.600 4.740 -0.000 0.000 0.181 134 N C 1.631 177.175 175.510 0.058 0.000 1.016 134 N CA 1.447 54.517 53.050 0.032 0.000 0.870 134 N CB -0.417 38.093 38.487 0.039 0.000 0.979 134 N HN 0.568 nan 8.380 nan 0.000 0.431 135 D N 0.754 121.199 120.400 0.076 0.000 2.097 135 D HA 0.002 4.641 4.640 -0.000 0.000 0.197 135 D C 1.747 178.106 176.300 0.098 0.000 0.984 135 D CA 1.319 55.369 54.000 0.084 0.000 0.826 135 D CB -0.197 40.655 40.800 0.087 0.000 0.973 135 D HN 0.154 nan 8.370 nan 0.000 0.460 136 A N -0.022 122.854 122.820 0.094 0.000 1.940 136 A HA -0.051 4.269 4.320 -0.000 0.000 0.219 136 A C 2.149 179.848 177.584 0.192 0.000 1.176 136 A CA 1.175 53.283 52.037 0.119 0.000 0.631 136 A CB -0.462 18.593 19.000 0.093 0.000 0.814 136 A HN 0.407 nan 8.150 nan 0.000 0.446 137 L N -1.701 119.587 121.223 0.108 0.000 3.014 137 L HA 0.158 4.498 4.340 -0.000 0.000 0.263 137 L C 1.642 178.466 176.870 -0.075 0.000 1.207 137 L CA -0.172 54.659 54.840 -0.015 0.000 1.017 137 L CB 0.048 42.071 42.059 -0.060 0.000 1.360 137 L HN 0.277 nan 8.230 nan 0.000 0.560 138 K N 0.958 121.408 120.400 0.083 0.000 2.077 138 K HA -0.256 4.064 4.320 -0.000 0.000 0.213 138 K C 1.933 178.563 176.600 0.050 0.000 1.051 138 K CA 2.577 58.907 56.287 0.073 0.000 0.929 138 K CB -0.213 32.357 32.500 0.117 0.000 0.715 138 K HN 0.639 nan 8.250 nan 0.000 0.451 139 H N -1.055 118.022 119.070 0.011 0.000 2.521 139 H HA 0.003 4.559 4.556 -0.000 0.000 0.286 139 H C 1.451 176.783 175.328 0.008 0.000 1.034 139 H CA 0.697 56.751 56.048 0.010 0.000 1.278 139 H CB -0.123 29.645 29.762 0.011 0.000 1.386 139 H HN 0.118 nan 8.280 nan 0.000 0.567 140 L N 0.185 121.143 121.223 -0.441 0.000 2.640 140 L HA 0.347 4.686 4.340 -0.000 0.000 0.230 140 L C 1.431 178.215 176.870 -0.142 0.000 1.123 140 L CA 0.343 55.005 54.840 -0.297 0.000 0.900 140 L CB 0.521 42.355 42.059 -0.376 0.000 1.146 140 L HN 0.722 nan 8.230 nan 0.000 0.484 141 G N 0.223 108.964 108.800 -0.098 0.000 2.176 141 G HA2 -0.256 3.704 3.960 -0.000 0.000 0.253 141 G HA3 -0.256 3.704 3.960 -0.000 0.000 0.253 141 G C 0.303 175.170 174.900 -0.055 0.000 0.979 141 G CA 0.045 45.112 45.100 -0.055 0.000 0.641 141 G HN 0.099 nan 8.290 nan 0.000 0.530 142 V N 1.520 121.391 119.914 -0.072 0.000 2.521 142 V HA 0.418 4.538 4.120 -0.000 0.000 0.286 142 V C 0.326 176.396 176.094 -0.039 0.000 1.034 142 V CA 0.188 62.453 62.300 -0.059 0.000 1.045 142 V CB 1.433 33.218 31.823 -0.064 0.000 0.974 142 V HN 0.191 nan 8.190 nan 0.000 0.480 143 K N 4.415 124.792 120.400 -0.038 0.000 2.579 143 K HA 0.552 4.872 4.320 -0.000 0.000 0.225 143 K C -0.147 176.428 176.600 -0.041 0.000 0.992 143 K CA -0.193 56.078 56.287 -0.027 0.000 1.018 143 K CB 1.694 34.184 32.500 -0.017 0.000 1.249 143 K HN 0.749 nan 8.250 nan 0.000 0.489 144 A N 3.831 126.626 122.820 -0.042 0.000 2.388 144 A HA 0.405 4.724 4.320 -0.000 0.000 0.257 144 A C 0.394 177.946 177.584 -0.053 0.000 1.095 144 A CA -0.445 51.557 52.037 -0.060 0.000 0.791 144 A CB 0.052 19.015 19.000 -0.061 0.000 1.029 144 A HN 0.702 nan 8.150 nan 0.000 0.489 145 I N 2.452 122.985 120.570 -0.061 0.000 2.618 145 I HA -0.025 4.145 4.170 -0.000 0.000 0.284 145 I C -0.051 176.035 176.117 -0.052 0.000 1.146 145 I CA 0.057 61.332 61.300 -0.042 0.000 1.425 145 I CB 0.246 38.228 38.000 -0.030 0.000 1.383 145 I HN 0.525 nan 8.210 nan 0.000 0.562 146 N N 7.859 126.512 118.700 -0.078 0.000 2.426 146 N HA 0.426 5.166 4.740 -0.000 0.000 0.257 146 N C -0.621 174.777 175.510 -0.187 0.000 1.002 146 N CA -0.235 52.712 53.050 -0.173 0.000 0.942 146 N CB 1.440 39.785 38.487 -0.236 0.000 1.112 146 N HN 0.419 nan 8.380 nan 0.000 0.499 147 I N 1.957 122.466 120.570 -0.102 0.000 2.388 147 I HA 0.352 4.522 4.170 -0.000 0.000 0.281 147 I C 0.471 176.523 176.117 -0.108 0.000 1.046 147 I CA -0.605 60.717 61.300 0.036 0.000 1.187 147 I CB 0.910 39.104 38.000 0.324 0.000 1.351 147 I HN 0.349 nan 8.210 nan 0.000 0.472 148 A N 4.731 127.382 122.820 -0.281 0.000 2.271 148 A HA 0.960 5.280 4.320 -0.000 0.000 0.288 148 A C 0.398 178.022 177.584 0.067 0.000 1.094 148 A CA 0.079 51.987 52.037 -0.216 0.000 0.828 148 A CB 0.917 19.759 19.000 -0.264 0.000 1.091 148 A HN 0.906 nan 8.150 nan 0.000 0.493 149 G N -2.299 106.503 108.800 0.004 0.000 2.334 149 G HA2 0.299 4.259 3.960 -0.000 0.000 0.566 149 G HA3 0.299 4.259 3.960 -0.000 0.000 0.566 149 G C -0.857 174.026 174.900 -0.029 0.000 1.413 149 G CA -0.087 45.022 45.100 0.014 0.000 0.993 149 G HN 1.830 nan 8.290 nan 0.000 0.642 150 C N 3.381 122.664 119.300 -0.029 0.000 3.335 150 C HA 0.689 5.149 4.460 -0.000 0.000 0.217 150 C C -1.457 173.541 174.990 0.014 0.000 1.330 150 C CA -0.935 58.116 59.018 0.056 0.000 1.470 150 C CB -0.988 26.879 27.740 0.213 0.000 1.806 150 C HN 0.781 nan 8.230 nan 0.000 0.468 151 P HA 0.575 nan 4.420 nan 0.000 0.280 151 P C -2.919 174.382 177.300 0.001 0.000 1.272 151 P CA -1.490 61.593 63.100 -0.029 0.000 0.819 151 P CB 0.480 32.193 31.700 0.021 0.000 1.122 152 P HA 0.079 nan 4.420 nan 0.000 0.273 152 P C 0.058 177.522 177.300 0.272 0.000 1.250 152 P CA -0.230 62.913 63.100 0.073 0.000 0.793 152 P CB 0.242 31.899 31.700 -0.072 0.000 1.011 153 N N 1.867 120.716 118.700 0.250 0.000 2.475 153 N HA 0.028 4.768 4.740 -0.000 0.000 0.267 153 N C -1.420 174.197 175.510 0.178 0.000 1.169 153 N CA -1.487 51.647 53.050 0.139 0.000 0.947 153 N CB 0.354 38.699 38.487 -0.237 0.000 1.061 153 N HN 0.225 nan 8.380 nan 0.000 0.466 154 P HA -0.148 nan 4.420 nan 0.000 0.222 154 P C 1.195 178.530 177.300 0.058 0.000 1.147 154 P CA 0.905 64.117 63.100 0.187 0.000 0.790 154 P CB -0.024 31.778 31.700 0.170 0.000 0.780 155 Y N 2.094 122.316 120.300 -0.130 0.000 2.256 155 Y HA -0.222 4.328 4.550 -0.000 0.000 0.288 155 Y C 1.909 177.562 175.900 -0.411 0.000 1.155 155 Y CA 1.773 59.740 58.100 -0.222 0.000 1.203 155 Y CB -0.700 37.604 38.460 -0.260 0.000 0.980 155 Y HN -0.099 nan 8.280 nan 0.000 0.530 156 N N 0.143 118.640 118.700 -0.339 0.000 2.270 156 N HA -0.127 4.613 4.740 -0.000 0.000 0.181 156 N C 1.736 177.066 175.510 -0.300 0.000 1.016 156 N CA 1.185 53.759 53.050 -0.794 0.000 0.870 156 N CB -0.573 37.608 38.487 -0.511 0.000 0.979 156 N HN 0.403 nan 8.380 nan 0.000 0.431 157 L N 0.796 121.977 121.223 -0.070 0.000 2.005 157 L HA -0.016 4.324 4.340 -0.000 0.000 0.207 157 L C 1.935 178.749 176.870 -0.095 0.000 1.072 157 L CA 1.298 56.088 54.840 -0.083 0.000 0.744 157 L CB -0.630 41.224 42.059 -0.342 0.000 0.895 157 L HN -0.121 nan 8.230 nan 0.000 0.433 158 V N 0.185 120.019 119.914 -0.133 0.000 2.343 158 V HA -0.188 3.932 4.120 -0.000 0.000 0.247 158 V C 2.613 178.657 176.094 -0.083 0.000 1.051 158 V CA 1.718 63.956 62.300 -0.103 0.000 1.036 158 V CB -1.590 30.161 31.823 -0.121 0.000 0.654 158 V HN 0.638 nan 8.190 nan 0.000 0.451 159 G N -0.609 108.085 108.800 -0.176 0.000 2.422 159 G HA2 -0.234 3.726 3.960 -0.000 0.000 0.218 159 G HA3 -0.234 3.726 3.960 -0.000 0.000 0.218 159 G C 1.688 176.730 174.900 0.236 0.000 1.146 159 G CA 1.549 46.659 45.100 0.016 0.000 0.769 159 G HN 0.475 nan 8.290 nan 0.000 0.547 160 T N 1.126 115.828 114.554 0.246 0.000 2.812 160 T HA 0.013 4.363 4.350 -0.000 0.000 0.264 160 T C 2.398 177.236 174.700 0.231 0.000 1.042 160 T CA 0.761 63.021 62.100 0.266 0.000 1.140 160 T CB -0.118 68.888 68.868 0.230 0.000 0.870 160 T HN 0.236 nan 8.240 nan 0.000 0.445 161 I N 0.821 121.480 120.570 0.148 0.000 2.179 161 I HA -0.159 4.010 4.170 -0.000 0.000 0.242 161 I C 2.447 178.682 176.117 0.197 0.000 1.088 161 I CA 0.974 62.372 61.300 0.163 0.000 1.357 161 I CB -0.382 37.668 38.000 0.083 0.000 1.051 161 I HN 0.083 nan 8.210 nan 0.000 0.409 162 V N 0.023 120.020 119.914 0.138 0.000 2.407 162 V HA -0.321 3.799 4.120 -0.000 0.000 0.248 162 V C 2.258 178.429 176.094 0.128 0.000 1.055 162 V CA 1.873 64.232 62.300 0.099 0.000 1.049 162 V CB -0.757 31.097 31.823 0.053 0.000 0.662 162 V HN 0.406 nan 8.190 nan 0.000 0.455 163 Y N -0.090 120.256 120.300 0.075 0.000 2.128 163 Y HA -0.345 4.205 4.550 -0.000 0.000 0.284 163 Y C 2.462 178.406 175.900 0.073 0.000 1.154 163 Y CA 2.256 60.396 58.100 0.066 0.000 1.149 163 Y CB -0.495 38.013 38.460 0.080 0.000 0.976 163 Y HN 0.376 nan 8.280 nan 0.000 0.505 164 Y N 0.163 120.599 120.300 0.228 0.000 2.181 164 Y HA -0.219 4.331 4.550 -0.000 0.000 0.288 164 Y C 1.929 177.845 175.900 0.027 0.000 1.146 164 Y CA 1.867 60.051 58.100 0.140 0.000 1.164 164 Y CB -0.536 37.998 38.460 0.124 0.000 0.982 164 Y HN 0.152 nan 8.280 nan 0.000 0.515 165 L N 0.325 121.534 121.223 -0.022 0.000 2.141 165 L HA -0.168 4.171 4.340 -0.000 0.000 0.209 165 L C 2.599 179.349 176.870 -0.200 0.000 1.094 165 L CA 1.634 56.382 54.840 -0.153 0.000 0.763 165 L CB -0.549 41.501 42.059 -0.015 0.000 0.908 165 L HN 0.144 nan 8.230 nan 0.000 0.437 166 K N 0.365 120.658 120.400 -0.178 0.000 2.007 166 K HA -0.113 4.207 4.320 -0.000 0.000 0.206 166 K C 1.547 177.987 176.600 -0.267 0.000 1.047 166 K CA 1.360 57.523 56.287 -0.207 0.000 0.937 166 K CB 0.096 32.463 32.500 -0.220 0.000 0.718 166 K HN 0.312 nan 8.250 nan 0.000 0.438 167 N N 0.597 119.077 118.700 -0.366 0.000 2.299 167 N HA -0.010 4.730 4.740 -0.000 0.000 0.187 167 N C -0.339 175.016 175.510 -0.258 0.000 1.099 167 N CA 0.281 53.122 53.050 -0.348 0.000 0.867 167 N CB 0.617 38.752 38.487 -0.587 0.000 0.974 167 N HN 0.075 nan 8.380 nan 0.000 0.477 168 K N -0.361 119.818 120.400 -0.369 0.000 3.160 168 K HA -0.169 4.150 4.320 -0.000 0.000 0.280 168 K C -0.786 175.696 176.600 -0.197 0.000 1.154 168 K CA 0.735 56.775 56.287 -0.413 0.000 0.822 168 K CB -1.406 30.956 32.500 -0.229 0.000 1.239 168 K HN 0.427 nan 8.250 nan 0.000 0.489 169 A N -1.372 121.431 122.820 -0.030 0.000 2.586 169 A HA 0.806 5.126 4.320 -0.000 0.000 0.291 169 A C -0.936 176.920 177.584 0.453 0.000 1.062 169 A CA -0.455 51.723 52.037 0.236 0.000 0.666 169 A CB 0.890 19.975 19.000 0.141 0.000 1.281 169 A HN 0.490 nan 8.150 nan 0.000 0.421 170 A N 1.634 124.659 122.820 0.341 0.000 2.386 170 A HA 0.700 5.019 4.320 -0.000 0.000 0.248 170 A C -1.923 175.767 177.584 0.177 0.000 1.082 170 A CA -0.904 51.282 52.037 0.247 0.000 0.789 170 A CB -0.546 18.514 19.000 0.100 0.000 1.025 170 A HN 0.641 nan 8.150 nan 0.000 0.490 171 P HA 0.126 nan 4.420 nan 0.000 0.279 171 P C -0.270 176.906 177.300 -0.206 0.000 1.282 171 P CA -0.596 62.162 63.100 -0.570 0.000 0.788 171 P CB 0.323 31.368 31.700 -1.092 0.000 1.139 172 E N -0.114 119.975 120.200 -0.185 0.000 2.529 172 E HA 0.066 4.416 4.350 -0.000 0.000 0.259 172 E C -0.913 175.640 176.600 -0.078 0.000 0.966 172 E CA -0.102 56.245 56.400 -0.088 0.000 0.937 172 E CB 0.037 29.693 29.700 -0.073 0.000 0.923 172 E HN 0.140 nan 8.360 nan 0.000 0.468 173 L N 4.571 125.775 121.223 -0.032 0.000 2.342 173 L HA 0.261 4.600 4.340 -0.000 0.000 0.271 173 L C 0.113 176.986 176.870 0.005 0.000 1.008 173 L CA -0.619 54.216 54.840 -0.010 0.000 0.818 173 L CB 1.414 43.470 42.059 -0.004 0.000 1.296 173 L HN 0.688 nan 8.230 nan 0.000 0.427 174 D N -0.233 120.179 120.400 0.019 0.000 2.440 174 D HA 0.076 4.715 4.640 -0.000 0.000 0.269 174 D C 0.969 177.279 176.300 0.017 0.000 1.249 174 D CA 0.143 54.156 54.000 0.023 0.000 1.055 174 D CB 0.273 41.099 40.800 0.042 0.000 1.104 174 D HN 0.438 nan 8.370 nan 0.000 0.561 175 S N -1.442 114.267 115.700 0.014 0.000 2.555 175 S HA -0.058 4.412 4.470 -0.000 0.000 0.230 175 S C 1.304 175.911 174.600 0.013 0.000 0.978 175 S CA -0.040 58.165 58.200 0.009 0.000 0.934 175 S CB -0.276 62.925 63.200 0.001 0.000 0.766 175 S HN 0.350 nan 8.310 nan 0.000 0.533 176 L N 1.600 122.837 121.223 0.023 0.000 2.741 176 L HA 0.443 4.783 4.340 -0.000 0.000 0.237 176 L C 0.560 177.493 176.870 0.105 0.000 1.178 176 L CA -0.003 54.879 54.840 0.070 0.000 0.973 176 L CB -1.541 40.556 42.059 0.064 0.000 1.255 176 L HN 0.270 nan 8.230 nan 0.000 0.498 177 N N 0.374 119.100 118.700 0.044 0.000 2.776 177 N HA -0.229 4.511 4.740 -0.000 0.000 0.250 177 N C 0.023 175.524 175.510 -0.016 0.000 1.112 177 N CA 0.641 53.703 53.050 0.019 0.000 0.733 177 N CB -0.568 37.933 38.487 0.023 0.000 1.097 177 N HN 0.349 nan 8.380 nan 0.000 0.558 178 R N 0.139 120.614 120.500 -0.041 0.000 2.368 178 R HA 0.436 4.775 4.340 -0.000 0.000 0.302 178 R C -2.427 173.912 176.300 0.065 0.000 1.002 178 R CA -1.716 54.314 56.100 -0.117 0.000 0.929 178 R CB 0.774 30.793 30.300 -0.469 0.000 1.073 178 R HN 0.021 nan 8.270 nan 0.000 0.464 179 P HA -0.057 nan 4.420 nan 0.000 0.263 179 P C 0.715 178.097 177.300 0.137 0.000 1.195 179 P CA 0.319 63.489 63.100 0.117 0.000 0.762 179 P CB 0.753 32.528 31.700 0.124 0.000 0.799 180 T N 0.384 114.936 114.554 -0.004 0.000 3.007 180 T HA -0.181 4.169 4.350 -0.000 0.000 0.270 180 T C 1.422 176.055 174.700 -0.112 0.000 1.107 180 T CA 0.943 63.043 62.100 -0.000 0.000 1.118 180 T CB -0.886 67.965 68.868 -0.028 0.000 0.889 180 T HN 0.427 nan 8.240 nan 0.000 0.506 181 M N -1.226 118.179 119.600 -0.325 0.000 2.460 181 M HA 0.217 4.697 4.480 -0.000 0.000 0.263 181 M C 0.940 176.907 176.300 -0.554 0.000 1.071 181 M CA 1.391 56.387 55.300 -0.507 0.000 1.096 181 M CB -0.686 31.466 32.600 -0.747 0.000 1.408 181 M HN 0.190 nan 8.290 nan 0.000 0.463 182 F N -1.260 118.660 119.950 -0.050 0.000 2.711 182 F HA 0.340 4.867 4.527 -0.000 0.000 0.296 182 F C 0.833 176.351 175.800 -0.471 0.000 1.096 182 F CA -0.341 57.493 58.000 -0.277 0.000 1.280 182 F CB 0.095 38.832 39.000 -0.439 0.000 1.060 182 F HN -0.052 nan 8.300 nan 0.000 0.608 183 F N -0.357 119.673 119.950 0.133 0.000 2.668 183 F HA 0.401 4.928 4.527 -0.000 0.000 0.301 183 F C 1.946 177.766 175.800 0.034 0.000 1.106 183 F CA -0.238 57.816 58.000 0.089 0.000 1.289 183 F CB -0.041 39.022 39.000 0.105 0.000 1.006 183 F HN -0.038 nan 8.300 nan 0.000 0.535 184 G N -0.517 108.343 108.800 0.101 0.000 2.813 184 G HA2 0.054 4.014 3.960 -0.000 0.000 0.209 184 G HA3 0.054 4.014 3.960 -0.000 0.000 0.209 184 G C 0.511 175.431 174.900 0.033 0.000 1.150 184 G CA 0.195 45.329 45.100 0.057 0.000 0.785 184 G HN 0.267 nan 8.290 nan 0.000 0.535 185 Q N 0.172 119.984 119.800 0.020 0.000 2.413 185 Q HA 0.416 4.756 4.340 -0.000 0.000 0.276 185 Q C -0.387 175.622 176.000 0.014 0.000 1.099 185 Q CA -0.725 55.078 55.803 0.000 0.000 0.814 185 Q CB 1.947 30.662 28.738 -0.039 0.000 1.379 185 Q HN 0.192 nan 8.270 nan 0.000 0.436 186 T N -2.294 112.273 114.554 0.022 0.000 2.898 186 T HA 0.077 4.427 4.350 -0.000 0.000 0.301 186 T C 1.267 175.976 174.700 0.017 0.000 1.049 186 T CA -0.291 61.835 62.100 0.044 0.000 1.095 186 T CB 0.892 69.805 68.868 0.075 0.000 0.976 186 T HN 0.537 nan 8.240 nan 0.000 0.539 187 V N 0.628 120.565 119.914 0.038 0.000 2.515 187 V HA -0.102 4.017 4.120 -0.000 0.000 0.250 187 V C 2.253 178.374 176.094 0.045 0.000 1.058 187 V CA 2.254 64.547 62.300 -0.013 0.000 1.064 187 V CB -1.532 30.294 31.823 0.004 0.000 0.675 187 V HN 1.093 nan 8.190 nan 0.000 0.461 188 H N 2.179 121.247 119.070 -0.003 0.000 2.353 188 H HA -0.177 4.379 4.556 -0.000 0.000 0.300 188 H C 2.230 177.514 175.328 -0.073 0.000 1.090 188 H CA 2.353 58.382 56.048 -0.032 0.000 1.327 188 H CB -0.299 29.402 29.762 -0.103 0.000 1.383 188 H HN 0.789 nan 8.280 nan 0.000 0.508 189 E N -0.117 120.011 120.200 -0.121 0.000 2.338 189 E HA -0.183 4.167 4.350 -0.000 0.000 0.197 189 E C 1.441 177.936 176.600 -0.175 0.000 1.007 189 E CA 1.040 57.320 56.400 -0.199 0.000 0.849 189 E CB -0.091 29.559 29.700 -0.084 0.000 0.774 189 E HN 0.661 nan 8.360 nan 0.000 0.506 190 Q N 0.196 119.906 119.800 -0.149 0.000 2.319 190 Q HA 0.148 4.488 4.340 -0.000 0.000 0.202 190 Q C 0.174 176.099 176.000 -0.125 0.000 0.896 190 Q CA -0.219 55.491 55.803 -0.156 0.000 0.942 190 Q CB 0.799 29.410 28.738 -0.211 0.000 1.083 190 Q HN 0.244 nan 8.270 nan 0.000 0.510 191 C N 1.628 120.886 119.300 -0.070 0.000 2.452 191 C HA 0.277 4.737 4.460 -0.000 0.000 0.379 191 C C -1.270 173.783 174.990 0.105 0.000 1.275 191 C CA -1.883 57.209 59.018 0.123 0.000 2.056 191 C CB 0.611 28.488 27.740 0.228 0.000 2.506 191 C HN 0.288 nan 8.230 nan 0.000 0.560 192 P HA -0.018 nan 4.420 nan 0.000 0.230 192 P C 0.933 178.300 177.300 0.112 0.000 1.158 192 P CA 1.174 64.351 63.100 0.128 0.000 0.769 192 P CB -0.101 31.705 31.700 0.177 0.000 0.807 193 R N -1.144 119.453 120.500 0.163 0.000 2.317 193 R HA 0.145 4.485 4.340 -0.000 0.000 0.208 193 R C 1.744 178.123 176.300 0.131 0.000 0.914 193 R CA -0.223 55.997 56.100 0.200 0.000 1.060 193 R CB -0.623 29.836 30.300 0.265 0.000 1.015 193 R HN 0.148 nan 8.270 nan 0.000 0.498 194 L N 2.369 123.607 121.223 0.025 0.000 2.043 194 L HA -0.109 4.231 4.340 -0.000 0.000 0.212 194 L C -1.030 175.841 176.870 0.002 0.000 1.075 194 L CA 2.044 56.856 54.840 -0.046 0.000 0.752 194 L CB -0.734 41.200 42.059 -0.208 0.000 0.891 194 L HN 0.012 nan 8.230 nan 0.000 0.432 195 P HA -0.150 nan 4.420 nan 0.000 0.218 195 P C 1.268 178.417 177.300 -0.252 0.000 1.148 195 P CA 1.537 64.529 63.100 -0.179 0.000 0.822 195 P CB -0.249 31.288 31.700 -0.271 0.000 0.784 196 H N -2.034 116.939 119.070 -0.162 0.000 2.357 196 H HA -0.065 4.491 4.556 -0.000 0.000 0.301 196 H C 1.954 177.073 175.328 -0.349 0.000 1.082 196 H CA 1.053 56.881 56.048 -0.366 0.000 1.342 196 H CB -1.081 28.425 29.762 -0.427 0.000 1.389 196 H HN 0.132 nan 8.280 nan 0.000 0.511 197 F N 2.496 122.371 119.950 -0.126 0.000 2.065 197 F HA -0.243 4.284 4.527 -0.000 0.000 0.298 197 F C 1.889 177.625 175.800 -0.106 0.000 1.112 197 F CA 1.691 59.653 58.000 -0.063 0.000 1.212 197 F CB -0.130 38.994 39.000 0.207 0.000 0.975 197 F HN -0.023 nan 8.300 nan 0.000 0.476 198 D N 0.364 120.846 120.400 0.137 0.000 2.182 198 D HA -0.147 4.493 4.640 -0.000 0.000 0.201 198 D C 2.032 178.240 176.300 -0.153 0.000 0.986 198 D CA 1.457 55.468 54.000 0.018 0.000 0.847 198 D CB -0.492 40.330 40.800 0.037 0.000 0.942 198 D HN 0.398 nan 8.370 nan 0.000 0.467 199 A N -0.494 122.183 122.820 -0.238 0.000 2.275 199 A HA 0.438 4.758 4.320 -0.000 0.000 0.212 199 A C 1.631 179.001 177.584 -0.357 0.000 1.201 199 A CA 0.784 52.660 52.037 -0.269 0.000 0.843 199 A CB -0.224 18.600 19.000 -0.293 0.000 0.873 199 A HN 0.200 nan 8.150 nan 0.000 0.492 200 G N 0.044 108.532 108.800 -0.519 0.000 2.249 200 G HA2 -0.251 3.709 3.960 -0.000 0.000 0.273 200 G HA3 -0.251 3.709 3.960 -0.000 0.000 0.273 200 G C -0.233 174.148 174.900 -0.865 0.000 1.036 200 G CA 0.406 45.121 45.100 -0.642 0.000 0.824 200 G HN 0.664 nan 8.290 nan 0.000 0.504 201 E N -0.176 119.389 120.200 -1.058 0.000 1.986 201 E HA 0.479 4.829 4.350 -0.000 0.000 0.264 201 E C -0.424 175.782 176.600 -0.656 0.000 1.023 201 E CA -0.383 55.436 56.400 -0.967 0.000 0.834 201 E CB 0.319 29.078 29.700 -1.568 0.000 1.111 201 E HN 0.312 nan 8.360 nan 0.000 0.417 202 F N 0.992 121.110 119.950 0.279 0.000 2.469 202 F HA 0.447 4.973 4.527 -0.000 0.000 0.332 202 F C 0.622 176.608 175.800 0.310 0.000 1.103 202 F CA -1.265 56.899 58.000 0.272 0.000 0.979 202 F CB 1.246 40.348 39.000 0.169 0.000 1.137 202 F HN 0.264 nan 8.300 nan 0.000 0.463 203 A N 4.301 127.341 122.820 0.366 0.000 2.450 203 A HA 0.369 4.689 4.320 -0.000 0.000 0.255 203 A C -1.690 175.917 177.584 0.038 0.000 1.096 203 A CA -0.972 51.132 52.037 0.112 0.000 0.778 203 A CB -0.130 18.868 19.000 -0.003 0.000 1.031 203 A HN 0.591 nan 8.150 nan 0.000 0.494 204 P HA 0.047 nan 4.420 nan 0.000 0.245 204 P C 0.073 177.296 177.300 -0.127 0.000 1.203 204 P CA 0.939 64.014 63.100 -0.041 0.000 0.792 204 P CB 0.206 31.893 31.700 -0.022 0.000 0.997 205 S N -2.345 113.241 115.700 -0.191 0.000 2.587 205 S HA 0.366 4.836 4.470 -0.000 0.000 0.269 205 S C 0.101 174.527 174.600 -0.289 0.000 1.154 205 S CA -0.632 57.421 58.200 -0.245 0.000 0.824 205 S CB -0.147 62.991 63.200 -0.103 0.000 1.118 205 S HN -0.231 nan 8.310 nan 0.000 0.462 206 F N 1.878 121.807 119.950 -0.034 0.000 2.325 206 F HA 0.092 4.619 4.527 -0.000 0.000 0.299 206 F C 2.607 178.384 175.800 -0.038 0.000 1.090 206 F CA 1.214 59.195 58.000 -0.033 0.000 1.392 206 F CB -0.035 38.943 39.000 -0.037 0.000 1.053 206 F HN 0.822 nan 8.300 nan 0.000 0.521 207 E N 0.899 121.157 120.200 0.098 0.000 2.481 207 E HA -0.026 4.324 4.350 -0.000 0.000 0.195 207 E C 0.695 177.284 176.600 -0.018 0.000 1.047 207 E CA 0.489 56.912 56.400 0.038 0.000 0.867 207 E CB -0.725 28.989 29.700 0.023 0.000 0.858 207 E HN 0.337 nan 8.360 nan 0.000 0.513 208 S N 0.952 116.619 115.700 -0.055 0.000 2.593 208 S HA 0.076 4.546 4.470 -0.000 0.000 0.269 208 S C 0.942 175.459 174.600 -0.138 0.000 1.334 208 S CA -0.583 57.554 58.200 -0.105 0.000 1.015 208 S CB 1.366 64.481 63.200 -0.142 0.000 0.912 208 S HN -0.031 nan 8.310 nan 0.000 0.541 209 E N 1.482 121.576 120.200 -0.178 0.000 2.150 209 E HA -0.122 4.228 4.350 -0.000 0.000 0.193 209 E C 1.779 178.162 176.600 -0.361 0.000 0.985 209 E CA 1.258 57.529 56.400 -0.215 0.000 0.814 209 E CB -0.460 29.119 29.700 -0.202 0.000 0.752 209 E HN 0.803 nan 8.360 nan 0.000 0.466 210 E N 1.224 121.118 120.200 -0.509 0.000 2.077 210 E HA -0.132 4.218 4.350 -0.000 0.000 0.193 210 E C 1.990 178.336 176.600 -0.423 0.000 0.989 210 E CA 1.405 57.297 56.400 -0.848 0.000 0.800 210 E CB -0.364 28.860 29.700 -0.794 0.000 0.746 210 E HN 0.280 nan 8.360 nan 0.000 0.452 211 A N 0.962 123.658 122.820 -0.206 0.000 1.902 211 A HA -0.213 4.107 4.320 -0.000 0.000 0.217 211 A C 2.156 179.715 177.584 -0.043 0.000 1.181 211 A CA 1.757 53.755 52.037 -0.065 0.000 0.623 211 A CB -0.516 18.473 19.000 -0.019 0.000 0.818 211 A HN 0.152 nan 8.150 nan 0.000 0.443 212 R N 0.138 120.591 120.500 -0.077 0.000 2.091 212 R HA -0.148 4.192 4.340 -0.000 0.000 0.238 212 R C 1.523 177.800 176.300 -0.039 0.000 1.136 212 R CA 1.929 58.001 56.100 -0.047 0.000 0.959 212 R CB -0.229 30.034 30.300 -0.062 0.000 0.856 212 R HN 0.473 nan 8.270 nan 0.000 0.437 213 K N -0.988 119.353 120.400 -0.099 0.000 2.487 213 K HA 0.077 4.397 4.320 -0.000 0.000 0.192 213 K C 0.618 177.285 176.600 0.112 0.000 1.027 213 K CA 0.568 56.845 56.287 -0.016 0.000 1.054 213 K CB 0.555 33.001 32.500 -0.089 0.000 0.824 213 K HN 0.540 nan 8.250 nan 0.000 0.510 214 G N 0.950 109.802 108.800 0.087 0.000 2.132 214 G HA2 -0.187 3.773 3.960 -0.000 0.000 0.234 214 G HA3 -0.187 3.773 3.960 -0.000 0.000 0.234 214 G C -0.335 174.662 174.900 0.163 0.000 0.989 214 G CA -0.484 44.706 45.100 0.149 0.000 0.676 214 G HN 0.119 nan 8.290 nan 0.000 0.522 215 W N -0.383 120.730 121.300 -0.313 0.000 2.034 215 W HA 0.581 5.241 4.660 -0.000 0.000 0.357 215 W C 1.555 178.019 176.519 -0.091 0.000 1.326 215 W CA -0.917 56.144 57.345 -0.473 0.000 1.318 215 W CB -0.200 29.035 29.460 -0.376 0.000 1.193 215 W HN 0.457 nan 8.180 nan 0.000 0.620 216 C N 2.893 122.315 119.300 0.204 0.000 2.657 216 C HA 0.148 4.608 4.460 -0.000 0.000 0.420 216 C C 1.394 176.628 174.990 0.406 0.000 1.323 216 C CA -0.312 58.917 59.018 0.351 0.000 1.894 216 C CB -0.964 27.039 27.740 0.439 0.000 2.681 216 C HN 0.559 nan 8.230 nan 0.000 0.613 217 L N 5.021 126.452 121.223 0.346 0.000 2.653 217 L HA 0.106 4.446 4.340 -0.000 0.000 0.231 217 L C 1.409 178.421 176.870 0.238 0.000 1.153 217 L CA 0.071 55.046 54.840 0.225 0.000 0.933 217 L CB -0.762 41.389 42.059 0.152 0.000 1.175 217 L HN 0.911 nan 8.230 nan 0.000 0.473 218 Y N 1.474 121.940 120.300 0.276 0.000 2.181 218 Y HA -0.309 4.241 4.550 -0.000 0.000 0.288 218 Y C 2.499 178.383 175.900 -0.026 0.000 1.146 218 Y CA 2.069 60.259 58.100 0.150 0.000 1.164 218 Y CB 0.229 38.832 38.460 0.238 0.000 0.982 218 Y HN 0.279 nan 8.280 nan 0.000 0.515 219 E N -0.516 119.676 120.200 -0.014 0.000 2.268 219 E HA -0.152 4.198 4.350 -0.000 0.000 0.195 219 E C 1.125 177.648 176.600 -0.129 0.000 0.995 219 E CA 0.624 56.939 56.400 -0.141 0.000 0.836 219 E CB -0.098 29.558 29.700 -0.073 0.000 0.763 219 E HN 0.362 nan 8.360 nan 0.000 0.491 220 L N -0.282 120.881 121.223 -0.099 0.000 2.629 220 L HA 0.270 4.610 4.340 -0.000 0.000 0.230 220 L C 1.250 178.127 176.870 0.012 0.000 1.151 220 L CA 1.151 55.938 54.840 -0.089 0.000 0.924 220 L CB 0.338 42.201 42.059 -0.327 0.000 1.137 220 L HN 0.316 nan 8.230 nan 0.000 0.457 221 G N -1.967 106.762 108.800 -0.119 0.000 2.184 221 G HA2 -0.257 3.703 3.960 -0.000 0.000 0.206 221 G HA3 -0.257 3.703 3.960 -0.000 0.000 0.206 221 G C 0.541 175.355 174.900 -0.144 0.000 0.995 221 G CA -0.075 44.941 45.100 -0.141 0.000 0.651 221 G HN 0.313 nan 8.290 nan 0.000 0.511 222 C N 1.882 121.127 119.300 -0.092 0.000 2.596 222 C HA 0.481 4.941 4.460 -0.000 0.000 0.414 222 C C 1.572 176.575 174.990 0.022 0.000 1.396 222 C CA 0.394 59.423 59.018 0.018 0.000 1.698 222 C CB 0.164 27.991 27.740 0.145 0.000 2.572 222 C HN 0.350 nan 8.230 nan 0.000 0.604 223 K N 4.217 124.647 120.400 0.050 0.000 2.410 223 K HA 0.144 4.464 4.320 -0.000 0.000 0.200 223 K C 1.871 178.521 176.600 0.084 0.000 1.023 223 K CA 0.687 57.008 56.287 0.056 0.000 1.149 223 K CB -0.407 32.123 32.500 0.050 0.000 0.859 223 K HN 0.994 nan 8.250 nan 0.000 0.514 224 G N 2.971 111.851 108.800 0.134 0.000 2.556 224 G HA2 -0.240 3.720 3.960 -0.000 0.000 0.220 224 G HA3 -0.240 3.720 3.960 -0.000 0.000 0.220 224 G C -1.057 173.907 174.900 0.106 0.000 1.156 224 G CA 0.677 45.880 45.100 0.173 0.000 0.766 224 G HN 0.284 nan 8.290 nan 0.000 0.583 225 P HA 0.019 nan 4.420 nan 0.000 0.225 225 P C 1.409 178.692 177.300 -0.029 0.000 1.148 225 P CA 1.353 64.336 63.100 -0.195 0.000 0.779 225 P CB 0.018 31.503 31.700 -0.360 0.000 0.780 226 V N -6.441 113.486 119.914 0.022 0.000 3.176 226 V HA 0.336 4.456 4.120 -0.000 0.000 0.332 226 V C 0.065 176.181 176.094 0.037 0.000 1.414 226 V CA -0.117 62.201 62.300 0.030 0.000 1.133 226 V CB -0.445 31.398 31.823 0.034 0.000 1.088 226 V HN -0.183 nan 8.190 nan 0.000 0.473 227 T N 3.941 118.525 114.554 0.050 0.000 2.824 227 T HA 0.675 5.025 4.350 -0.000 0.000 0.282 227 T C -0.396 174.353 174.700 0.081 0.000 0.993 227 T CA -0.270 61.862 62.100 0.053 0.000 0.967 227 T CB 1.686 70.578 68.868 0.040 0.000 0.960 227 T HN 0.145 nan 8.240 nan 0.000 0.441 228 M N 3.814 123.486 119.600 0.119 0.000 2.129 228 M HA 0.506 4.986 4.480 -0.000 0.000 0.348 228 M C 0.083 176.542 176.300 0.265 0.000 1.116 228 M CA -0.348 55.055 55.300 0.172 0.000 1.022 228 M CB 0.109 32.839 32.600 0.216 0.000 1.599 228 M HN 0.739 nan 8.290 nan 0.000 0.449 229 N N 1.558 120.322 118.700 0.107 0.000 3.348 229 N HA 0.214 4.954 4.740 -0.000 0.000 0.233 229 N C -0.923 174.478 175.510 -0.182 0.000 1.440 229 N CA -0.504 52.527 53.050 -0.031 0.000 0.887 229 N CB 1.589 40.119 38.487 0.071 0.000 1.410 229 N HN 0.789 nan 8.380 nan 0.000 0.502 230 N N -0.161 118.357 118.700 -0.303 0.000 2.328 230 N HA 0.186 4.926 4.740 -0.000 0.000 0.247 230 N C 0.431 175.685 175.510 -0.426 0.000 1.165 230 N CA -0.444 52.410 53.050 -0.327 0.000 0.873 230 N CB 0.083 38.391 38.487 -0.299 0.000 1.125 230 N HN 0.315 nan 8.380 nan 0.000 0.513 231 C N 1.111 120.176 119.300 -0.392 0.000 2.398 231 C HA -0.057 4.403 4.460 -0.000 0.000 0.276 231 C C -0.196 174.265 174.990 -0.883 0.000 1.222 231 C CA 0.788 59.527 59.018 -0.465 0.000 1.746 231 C CB -1.396 26.320 27.740 -0.040 0.000 2.039 231 C HN 0.456 nan 8.230 nan 0.000 0.470 232 P HA -0.085 nan 4.420 nan 0.000 0.223 232 P C 1.508 178.391 177.300 -0.695 0.000 1.151 232 P CA 1.326 63.562 63.100 -1.440 0.000 0.787 232 P CB -0.139 30.915 31.700 -1.076 0.000 0.788 233 K N -0.256 119.825 120.400 -0.532 0.000 2.063 233 K HA -0.002 4.318 4.320 -0.000 0.000 0.204 233 K C 1.661 178.027 176.600 -0.390 0.000 1.039 233 K CA 1.012 57.076 56.287 -0.372 0.000 0.957 233 K CB -0.151 32.160 32.500 -0.315 0.000 0.764 233 K HN -0.102 nan 8.250 nan 0.000 0.447 234 I N 1.606 121.877 120.570 -0.499 0.000 2.703 234 I HA -0.012 4.158 4.170 -0.000 0.000 0.259 234 I C 0.457 176.285 176.117 -0.481 0.000 1.151 234 I CA 0.750 61.708 61.300 -0.571 0.000 1.470 234 I CB -0.888 36.637 38.000 -0.791 0.000 1.112 234 I HN 0.293 nan 8.210 nan 0.000 0.437 235 K N -0.497 119.602 120.400 -0.500 0.000 1.016 235 K HA -0.231 4.088 4.320 -0.000 0.000 0.786 235 K C -0.865 175.432 176.600 -0.505 0.000 1.947 235 K CA 0.750 56.841 56.287 -0.326 0.000 1.330 235 K CB -0.881 31.566 32.500 -0.088 0.000 2.468 235 K HN -0.034 nan 8.250 nan 0.000 0.366 236 F N 0.556 120.500 119.950 -0.011 0.000 2.508 236 F HA 0.280 4.807 4.527 -0.000 0.000 0.325 236 F C 0.671 176.449 175.800 -0.036 0.000 1.090 236 F CA -0.302 57.690 58.000 -0.014 0.000 0.945 236 F CB 1.678 40.695 39.000 0.029 0.000 1.156 236 F HN 0.676 nan 8.300 nan 0.000 0.463 237 N N 1.159 119.922 118.700 0.105 0.000 2.714 237 N HA -0.286 4.454 4.740 -0.000 0.000 0.250 237 N C -0.209 175.235 175.510 -0.110 0.000 1.117 237 N CA 0.847 53.906 53.050 0.015 0.000 0.719 237 N CB -1.180 37.347 38.487 0.068 0.000 1.081 237 N HN 0.647 nan 8.380 nan 0.000 0.557 238 Q N -3.967 115.717 119.800 -0.194 0.000 2.489 238 Q HA -0.227 4.113 4.340 -0.000 0.000 0.259 238 Q C 0.825 176.739 176.000 -0.143 0.000 0.934 238 Q CA 1.899 57.528 55.803 -0.289 0.000 1.131 238 Q CB -2.223 26.172 28.738 -0.571 0.000 1.472 238 Q HN 0.669 nan 8.270 nan 0.000 0.560 239 T N -3.286 111.241 114.554 -0.045 0.000 3.172 239 T HA 0.234 4.584 4.350 -0.000 0.000 0.261 239 T C -0.422 174.325 174.700 0.078 0.000 0.854 239 T CA 0.574 62.678 62.100 0.007 0.000 0.848 239 T CB 0.280 69.147 68.868 -0.001 0.000 1.267 239 T HN 0.233 nan 8.240 nan 0.000 0.581 240 N N 0.153 118.943 118.700 0.149 0.000 3.020 240 N HA 0.583 5.322 4.740 -0.000 0.000 0.248 240 N C -2.128 173.634 175.510 0.419 0.000 1.480 240 N CA -0.437 52.744 53.050 0.218 0.000 0.874 240 N CB 1.800 40.357 38.487 0.116 0.000 1.433 240 N HN 0.335 nan 8.380 nan 0.000 0.530 241 W N -0.450 120.923 121.300 0.121 0.000 3.066 241 W HA 0.448 5.108 4.660 -0.000 0.000 0.330 241 W C -2.584 173.993 176.519 0.096 0.000 1.253 241 W CA -1.054 56.404 57.345 0.189 0.000 1.187 241 W CB -0.478 29.118 29.460 0.227 0.000 1.434 241 W HN 0.325 nan 8.180 nan 0.000 0.572 242 P HA -0.261 nan 4.420 nan 0.000 0.215 242 P C 1.825 178.821 177.300 -0.506 0.000 1.163 242 P CA 3.567 66.535 63.100 -0.221 0.000 0.894 242 P CB -0.009 31.655 31.700 -0.060 0.000 0.791 243 V N -1.916 117.310 119.914 -1.146 0.000 2.871 243 V HA -0.093 4.027 4.120 -0.000 0.000 0.256 243 V C 1.459 177.160 176.094 -0.655 0.000 1.082 243 V CA 1.894 63.745 62.300 -0.748 0.000 1.105 243 V CB -1.218 30.299 31.823 -0.510 0.000 0.713 243 V HN -0.069 nan 8.190 nan 0.000 0.473 244 D N 1.493 121.307 120.400 -0.977 0.000 2.310 244 D HA 0.059 4.699 4.640 -0.000 0.000 0.212 244 D C 1.929 178.106 176.300 -0.205 0.000 0.965 244 D CA 1.503 55.264 54.000 -0.398 0.000 0.879 244 D CB -0.043 40.601 40.800 -0.261 0.000 0.921 244 D HN 0.649 nan 8.370 nan 0.000 0.510 245 A N -0.589 122.100 122.820 -0.217 0.000 2.278 245 A HA 0.445 4.765 4.320 -0.000 0.000 0.212 245 A C 1.736 179.297 177.584 -0.039 0.000 1.213 245 A CA 0.854 52.833 52.037 -0.095 0.000 0.840 245 A CB -0.175 18.774 19.000 -0.086 0.000 0.866 245 A HN 0.207 nan 8.150 nan 0.000 0.489 246 G N -1.455 107.318 108.800 -0.044 0.000 2.157 246 G HA2 -0.245 3.715 3.960 -0.000 0.000 0.248 246 G HA3 -0.245 3.715 3.960 -0.000 0.000 0.248 246 G C 0.068 175.060 174.900 0.154 0.000 0.979 246 G CA 0.374 45.509 45.100 0.058 0.000 0.650 246 G HN 0.809 nan 8.290 nan 0.000 0.529 247 H N 1.345 120.412 119.070 -0.004 0.000 2.492 247 H HA 0.496 5.051 4.556 -0.000 0.000 0.345 247 H C -2.378 172.972 175.328 0.038 0.000 1.136 247 H CA -1.437 54.646 56.048 0.058 0.000 1.202 247 H CB 2.675 32.395 29.762 -0.070 0.000 1.524 247 H HN 0.117 nan 8.280 nan 0.000 0.506 248 P HA -0.067 nan 4.420 nan 0.000 0.269 248 P C 0.196 177.579 177.300 0.138 0.000 1.215 248 P CA -0.165 62.963 63.100 0.047 0.000 0.780 248 P CB 0.698 32.376 31.700 -0.036 0.000 0.898 249 C N 4.065 123.420 119.300 0.091 0.000 2.642 249 C HA 0.134 4.594 4.460 -0.000 0.000 0.420 249 C C 2.009 176.988 174.990 -0.018 0.000 1.349 249 C CA -0.172 58.887 59.018 0.068 0.000 1.821 249 C CB -1.976 25.851 27.740 0.145 0.000 2.637 249 C HN 0.606 nan 8.230 nan 0.000 0.605 250 I N 3.271 123.756 120.570 -0.141 0.000 3.976 250 I HA 0.398 4.568 4.170 -0.000 0.000 0.337 250 I C 1.238 177.262 176.117 -0.155 0.000 1.359 250 I CA 0.494 61.662 61.300 -0.220 0.000 1.098 250 I CB -0.498 37.079 38.000 -0.705 0.000 1.027 250 I HN 0.930 nan 8.210 nan 0.000 0.394 251 G N 2.254 110.922 108.800 -0.220 0.000 2.149 251 G HA2 -0.307 3.653 3.960 -0.000 0.000 0.235 251 G HA3 -0.307 3.653 3.960 -0.000 0.000 0.235 251 G C 0.734 175.216 174.900 -0.697 0.000 1.018 251 G CA 0.180 45.136 45.100 -0.241 0.000 0.728 251 G HN 0.807 nan 8.290 nan 0.000 0.508 252 C N -0.102 118.625 119.300 -0.955 0.000 2.539 252 C HA 0.485 4.945 4.460 -0.000 0.000 0.271 252 C C 2.504 177.012 174.990 -0.803 0.000 1.412 252 C CA 1.103 59.084 59.018 -1.728 0.000 1.729 252 C CB -1.039 26.087 27.740 -1.022 0.000 1.739 252 C HN 1.200 nan 8.230 nan 0.000 0.570 253 S N -0.795 114.715 115.700 -0.317 0.000 2.597 253 S HA 0.242 4.712 4.470 -0.000 0.000 0.224 253 S C 0.010 174.695 174.600 0.140 0.000 0.955 253 S CA -0.086 58.121 58.200 0.011 0.000 0.933 253 S CB -0.260 63.059 63.200 0.198 0.000 0.788 253 S HN 0.678 nan 8.310 nan 0.000 0.488 254 E N 2.903 123.133 120.200 0.050 0.000 2.202 254 E HA 0.448 4.798 4.350 -0.000 0.000 0.272 254 E C -2.876 173.806 176.600 0.136 0.000 0.951 254 E CA -2.797 53.650 56.400 0.079 0.000 0.813 254 E CB 0.962 30.672 29.700 0.017 0.000 1.151 254 E HN 0.142 nan 8.360 nan 0.000 0.398 255 P HA 0.000 nan 4.420 nan 0.000 0.269 255 P C -0.408 176.897 177.300 0.008 0.000 1.209 255 P CA 0.132 63.011 63.100 -0.369 0.000 0.776 255 P CB 0.338 31.513 31.700 -0.875 0.000 0.876 256 D N 0.308 120.789 120.400 0.134 0.000 2.911 256 D HA -0.234 4.406 4.640 -0.000 0.000 0.227 256 D C 0.736 177.095 176.300 0.098 0.000 1.164 256 D CA 0.925 54.991 54.000 0.109 0.000 0.782 256 D CB -1.985 38.835 40.800 0.035 0.000 1.094 256 D HN 0.565 nan 8.370 nan 0.000 0.425 257 F N -2.059 117.888 119.950 -0.005 0.000 2.293 257 F HA 0.009 4.536 4.527 -0.000 0.000 0.300 257 F C 2.098 177.846 175.800 -0.086 0.000 1.086 257 F CA 0.267 58.210 58.000 -0.094 0.000 1.375 257 F CB -0.869 38.025 39.000 -0.177 0.000 1.045 257 F HN 0.035 nan 8.300 nan 0.000 0.516 258 W N 1.563 122.516 121.300 -0.577 0.000 2.364 258 W HA -0.147 4.512 4.660 -0.000 0.000 0.281 258 W C 1.788 178.155 176.519 -0.254 0.000 1.219 258 W CA 1.293 58.385 57.345 -0.422 0.000 1.220 258 W CB -0.286 28.925 29.460 -0.415 0.000 1.127 258 W HN 0.106 nan 8.180 nan 0.000 0.556 259 D N -1.287 119.129 120.400 0.027 0.000 2.379 259 D HA 0.084 4.724 4.640 -0.000 0.000 0.218 259 D C 2.134 178.412 176.300 -0.038 0.000 1.006 259 D CA 0.982 54.971 54.000 -0.018 0.000 0.893 259 D CB -0.334 40.468 40.800 0.002 0.000 1.019 259 D HN 0.095 nan 8.370 nan 0.000 0.503 260 A N 0.809 123.627 122.820 -0.005 0.000 1.970 260 A HA -0.033 4.287 4.320 -0.000 0.000 0.216 260 A C 1.885 179.466 177.584 -0.004 0.000 1.170 260 A CA 0.948 52.987 52.037 0.002 0.000 0.645 260 A CB -0.102 18.914 19.000 0.027 0.000 0.816 260 A HN 0.057 nan 8.150 nan 0.000 0.447 261 M N 0.674 120.278 119.600 0.007 0.000 2.371 261 M HA 0.095 4.575 4.480 -0.000 0.000 0.246 261 M C 0.411 176.621 176.300 -0.149 0.000 1.103 261 M CA 0.481 55.799 55.300 0.031 0.000 1.010 261 M CB -0.883 31.868 32.600 0.252 0.000 1.457 261 M HN 0.425 nan 8.290 nan 0.000 0.486 262 T N -0.108 114.250 114.554 -0.326 0.000 2.922 262 T HA 0.576 4.926 4.350 -0.000 0.000 0.285 262 T C -2.507 172.062 174.700 -0.218 0.000 1.005 262 T CA -1.546 60.257 62.100 -0.495 0.000 1.061 262 T CB 0.717 69.235 68.868 -0.582 0.000 1.007 262 T HN -0.010 nan 8.240 nan 0.000 0.502 263 P HA 0.212 nan 4.420 nan 0.000 0.268 263 P C 0.034 177.276 177.300 -0.097 0.000 1.204 263 P CA -0.465 62.555 63.100 -0.134 0.000 0.768 263 P CB 0.184 31.885 31.700 0.002 0.000 0.842 264 F N 0.210 120.154 119.950 -0.011 0.000 2.365 264 F HA -0.047 4.480 4.527 -0.000 0.000 0.300 264 F C 1.340 176.935 175.800 -0.341 0.000 1.090 264 F CA 1.130 59.013 58.000 -0.195 0.000 1.408 264 F CB -0.739 38.088 39.000 -0.290 0.000 1.060 264 F HN 0.389 nan 8.300 nan 0.000 0.534 265 Y N -0.440 119.980 120.300 0.201 0.000 2.571 265 Y HA 0.271 4.821 4.550 -0.000 0.000 0.275 265 Y C 0.344 176.254 175.900 0.017 0.000 1.179 265 Y CA -0.331 57.839 58.100 0.117 0.000 1.242 265 Y CB -0.470 38.083 38.460 0.155 0.000 1.126 265 Y HN -0.014 nan 8.280 nan 0.000 0.524 266 Q N 0.157 119.993 119.800 0.060 0.000 2.377 266 Q HA 0.425 4.765 4.340 -0.000 0.000 0.271 266 Q C -0.901 175.023 176.000 -0.128 0.000 1.077 266 Q CA -0.660 55.126 55.803 -0.029 0.000 0.820 266 Q CB 2.327 31.055 28.738 -0.016 0.000 1.347 266 Q HN 0.322 nan 8.270 nan 0.000 0.444 267 N N 0.000 118.570 118.700 -0.216 0.000 1.763 267 N HA 0.000 4.740 4.740 -0.000 0.000 0.220 267 N CA 0.000 52.883 53.050 -0.279 0.000 0.885 267 N CB 0.000 38.012 38.487 -0.792 0.000 1.341 267 N HN 0.000 nan 8.380 nan 0.000 0.667