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 3a2m_1_B DATA FIRST_RESID 6 DATA SEQUENCE EIEIRRAPVL GSSMAYRETG AQDAPVVLFL HGNPTSSHIW RNILPLVSPV DATA SEQUENCE AHCIAPDLIG FGQSGKPDIA YRFFDHVRYL DAFIEQRGVT SAYLVAQDWG DATA SEQUENCE TALAFHLAAR RPDFVRGLAF MEFIRPMPTW QDFHHTEVAE EQDHAEAARA DATA SEQUENCE VFRKFRTPGE GEAMILEANA FVERVLPGGI VRKLGDEEMA PYRTPFPTPE DATA SEQUENCE SRRPVLAFPR ELPIAGEPAD VYEALQSAHA ALAASSYPKL LFTGEPGALV DATA SEQUENCE SPEFAERFAA SLTRCALIRL GAGLHYLQED HADAIGRSVA GWIAGIEAVR 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 6 E HA 0.000 nan 4.350 nan 0.000 0.291 6 E C 0.000 176.614 176.600 0.024 0.000 1.382 6 E CA 0.000 56.411 56.400 0.018 0.000 0.976 6 E CB 0.000 29.709 29.700 0.015 0.000 0.812 7 I N 3.159 123.740 120.570 0.018 0.000 2.382 7 I HA 0.306 4.478 4.170 0.003 0.000 0.285 7 I C -0.259 175.864 176.117 0.010 0.000 1.007 7 I CA -0.363 60.950 61.300 0.021 0.000 1.142 7 I CB 1.569 39.578 38.000 0.014 0.000 1.289 7 I HN -0.001 nan 8.210 nan 0.000 0.453 8 E N 6.752 126.958 120.200 0.011 0.000 2.204 8 E HA 0.549 4.901 4.350 0.003 0.000 0.276 8 E C -0.697 175.870 176.600 -0.055 0.000 0.974 8 E CA -0.769 55.620 56.400 -0.018 0.000 0.815 8 E CB 2.899 32.590 29.700 -0.015 0.000 1.119 8 E HN 0.482 nan 8.360 nan 0.000 0.393 9 I N 3.246 123.769 120.570 -0.078 0.000 2.321 9 I HA 0.330 4.502 4.170 0.003 0.000 0.291 9 I C 0.424 176.423 176.117 -0.196 0.000 0.998 9 I CA -0.346 60.879 61.300 -0.124 0.000 1.227 9 I CB 0.842 38.801 38.000 -0.068 0.000 1.368 9 I HN 0.272 nan 8.210 nan 0.000 0.466 10 R N 4.868 125.124 120.500 -0.407 0.000 2.950 10 R HA 0.722 5.064 4.340 0.003 0.000 0.253 10 R C -0.757 175.352 176.300 -0.318 0.000 1.168 10 R CA -1.120 54.716 56.100 -0.439 0.000 1.014 10 R CB 2.416 32.310 30.300 -0.676 0.000 1.228 10 R HN 0.498 nan 8.270 nan 0.000 0.487 11 R N 0.146 120.626 120.500 -0.033 0.000 2.621 11 R HA 0.643 4.984 4.340 0.003 0.000 0.284 11 R C -1.913 174.612 176.300 0.375 0.000 0.998 11 R CA -0.423 55.801 56.100 0.208 0.000 0.895 11 R CB 2.188 32.561 30.300 0.123 0.000 1.195 11 R HN 0.735 nan 8.270 nan 0.000 0.450 12 A N 5.004 128.110 122.820 0.478 0.000 2.355 12 A HA 0.635 4.957 4.320 0.003 0.000 0.317 12 A C -2.584 175.158 177.584 0.263 0.000 1.094 12 A CA -1.954 50.304 52.037 0.368 0.000 0.764 12 A CB 1.417 20.637 19.000 0.367 0.000 1.230 12 A HN 0.559 nan 8.150 nan 0.000 0.448 13 P HA 0.345 nan 4.420 nan 0.000 0.276 13 P C -0.831 176.552 177.300 0.138 0.000 1.243 13 P CA 0.057 63.241 63.100 0.139 0.000 0.768 13 P CB 1.096 32.851 31.700 0.092 0.000 0.856 14 V N 5.521 125.530 119.914 0.158 0.000 2.567 14 V HA 0.147 4.269 4.120 0.003 0.000 0.298 14 V C 0.864 177.010 176.094 0.086 0.000 1.047 14 V CA -0.762 61.624 62.300 0.143 0.000 0.880 14 V CB 1.265 33.249 31.823 0.269 0.000 1.009 14 V HN 0.490 nan 8.190 nan 0.000 0.429 15 L N 4.657 125.856 121.223 -0.040 0.000 3.737 15 L HA -0.291 4.051 4.340 0.003 0.000 0.418 15 L C 1.462 178.328 176.870 -0.005 0.000 1.216 15 L CA 0.909 55.676 54.840 -0.123 0.000 0.915 15 L CB -1.488 40.298 42.059 -0.454 0.000 1.834 15 L HN 1.244 nan 8.230 nan 0.000 0.943 16 G N -2.035 106.787 108.800 0.036 0.000 2.225 16 G HA2 -0.330 3.632 3.960 0.003 0.000 0.254 16 G HA3 -0.330 3.632 3.960 0.003 0.000 0.254 16 G C 0.346 175.302 174.900 0.093 0.000 0.988 16 G CA 0.721 45.855 45.100 0.056 0.000 0.625 16 G HN 0.623 nan 8.290 nan 0.000 0.527 17 S N -0.996 114.794 115.700 0.150 0.000 3.012 17 S HA 0.887 5.359 4.470 0.003 0.000 0.254 17 S C 0.182 174.885 174.600 0.171 0.000 1.030 17 S CA 1.066 59.363 58.200 0.162 0.000 1.053 17 S CB 1.453 64.777 63.200 0.205 0.000 1.286 17 S HN 1.878 nan 8.310 nan 0.000 0.633 18 S N -0.053 115.757 115.700 0.183 0.000 2.550 18 S HA 0.688 5.160 4.470 0.003 0.000 0.270 18 S C -1.339 173.390 174.600 0.216 0.000 1.145 18 S CA -0.845 57.473 58.200 0.197 0.000 0.852 18 S CB 1.127 64.421 63.200 0.156 0.000 1.119 18 S HN 0.608 nan 8.310 nan 0.000 0.465 19 M N 2.376 122.138 119.600 0.270 0.000 2.321 19 M HA 0.667 5.148 4.480 0.003 0.000 0.315 19 M C 0.023 176.506 176.300 0.304 0.000 1.052 19 M CA -0.588 54.857 55.300 0.241 0.000 0.936 19 M CB 2.176 34.884 32.600 0.179 0.000 1.639 19 M HN 0.992 nan 8.290 nan 0.000 0.433 20 A N 3.003 125.957 122.820 0.222 0.000 2.304 20 A HA 0.750 5.071 4.320 0.003 0.000 0.271 20 A C -1.204 176.568 177.584 0.313 0.000 1.091 20 A CA -0.139 52.031 52.037 0.221 0.000 0.812 20 A CB 0.322 19.384 19.000 0.103 0.000 1.056 20 A HN 0.859 nan 8.150 nan 0.000 0.489 21 Y N -1.435 118.942 120.300 0.127 0.000 2.558 21 Y HA 0.686 5.238 4.550 0.003 0.000 0.333 21 Y C -0.589 175.399 175.900 0.146 0.000 1.125 21 Y CA -1.281 56.903 58.100 0.140 0.000 1.039 21 Y CB 1.071 39.681 38.460 0.249 0.000 1.331 21 Y HN 0.653 nan 8.280 nan 0.000 0.456 22 R N 2.000 122.627 120.500 0.212 0.000 2.428 22 R HA 0.506 4.847 4.340 0.003 0.000 0.294 22 R C -1.116 175.322 176.300 0.230 0.000 1.000 22 R CA -0.852 55.319 56.100 0.117 0.000 0.960 22 R CB 1.953 32.310 30.300 0.095 0.000 1.076 22 R HN 0.871 nan 8.270 nan 0.000 0.475 23 E N 1.243 121.545 120.200 0.171 0.000 2.290 23 E HA 0.308 4.660 4.350 0.003 0.000 0.274 23 E C -1.672 175.038 176.600 0.184 0.000 0.889 23 E CA -0.444 56.117 56.400 0.268 0.000 0.760 23 E CB 2.420 32.342 29.700 0.369 0.000 1.206 23 E HN 0.492 nan 8.360 nan 0.000 0.419 24 T N 2.081 116.762 114.554 0.212 0.000 2.885 24 T HA 0.721 5.073 4.350 0.003 0.000 0.322 24 T C -0.785 174.025 174.700 0.183 0.000 1.387 24 T CA 0.517 62.704 62.100 0.144 0.000 1.041 24 T CB 1.325 70.243 68.868 0.084 0.000 1.287 24 T HN 1.038 nan 8.240 nan 0.000 0.491 25 G N 1.103 109.968 108.800 0.109 0.000 2.497 25 G HA2 0.484 4.445 3.960 0.003 0.000 0.686 25 G HA3 0.484 4.445 3.960 0.003 0.000 0.686 25 G C -0.262 174.642 174.900 0.005 0.000 1.288 25 G CA -0.185 44.972 45.100 0.094 0.000 0.899 25 G HN 1.450 nan 8.290 nan 0.000 0.608 26 A N 0.108 122.928 122.820 0.001 0.000 2.440 26 A HA 0.570 4.892 4.320 0.003 0.000 0.251 26 A C 1.332 178.839 177.584 -0.128 0.000 1.089 26 A CA 0.574 52.581 52.037 -0.050 0.000 0.779 26 A CB 0.406 19.399 19.000 -0.010 0.000 1.022 26 A HN 0.722 nan 8.150 nan 0.000 0.492 27 Q N 1.067 120.744 119.800 -0.205 0.000 2.488 27 Q HA -0.106 4.236 4.340 0.003 0.000 0.211 27 Q C 0.167 176.121 176.000 -0.077 0.000 0.967 27 Q CA 1.163 56.795 55.803 -0.286 0.000 0.926 27 Q CB 0.144 28.740 28.738 -0.236 0.000 0.992 27 Q HN 0.972 nan 8.270 nan 0.000 0.506 28 D N -0.706 119.673 120.400 -0.035 0.000 2.340 28 D HA 0.147 4.789 4.640 0.003 0.000 0.217 28 D C 0.244 176.560 176.300 0.026 0.000 1.081 28 D CA -0.125 53.876 54.000 0.002 0.000 0.842 28 D CB 0.155 40.952 40.800 -0.005 0.000 0.934 28 D HN 0.005 nan 8.370 nan 0.000 0.511 29 A N 1.300 124.151 122.820 0.051 0.000 2.269 29 A HA 0.618 4.940 4.320 0.003 0.000 0.319 29 A C -2.374 175.271 177.584 0.103 0.000 1.110 29 A CA -1.412 50.669 52.037 0.072 0.000 0.847 29 A CB 0.349 19.399 19.000 0.083 0.000 1.161 29 A HN 0.019 nan 8.150 nan 0.000 0.497 30 P HA 0.182 nan 4.420 nan 0.000 0.267 30 P C -0.430 176.946 177.300 0.126 0.000 1.200 30 P CA 0.043 63.204 63.100 0.101 0.000 0.772 30 P CB 0.362 32.175 31.700 0.189 0.000 0.855 31 V N 3.147 123.089 119.914 0.046 0.000 2.649 31 V HA 0.144 4.266 4.120 0.003 0.000 0.292 31 V C 0.573 176.688 176.094 0.035 0.000 1.055 31 V CA -0.130 62.162 62.300 -0.014 0.000 1.023 31 V CB 1.365 33.109 31.823 -0.132 0.000 0.992 31 V HN 0.263 nan 8.190 nan 0.000 0.480 32 V N 6.172 126.102 119.914 0.026 0.000 2.483 32 V HA 0.437 4.559 4.120 0.003 0.000 0.297 32 V C -0.317 175.719 176.094 -0.097 0.000 1.027 32 V CA -0.486 61.786 62.300 -0.046 0.000 0.855 32 V CB 1.692 33.449 31.823 -0.109 0.000 0.995 32 V HN 0.618 nan 8.190 nan 0.000 0.424 33 L N 5.218 126.353 121.223 -0.146 0.000 2.272 33 L HA 0.576 4.918 4.340 0.003 0.000 0.289 33 L C -0.989 175.733 176.870 -0.248 0.000 1.032 33 L CA -0.183 54.630 54.840 -0.045 0.000 0.810 33 L CB 1.200 43.302 42.059 0.072 0.000 1.205 33 L HN 0.489 nan 8.230 nan 0.000 0.422 34 F N 4.588 124.412 119.950 -0.209 0.000 2.427 34 F HA 0.483 5.012 4.527 0.003 0.000 0.346 34 F C -0.105 175.554 175.800 -0.234 0.000 1.120 34 F CA -0.501 57.153 58.000 -0.576 0.000 1.033 34 F CB 1.237 39.537 39.000 -1.167 0.000 1.126 34 F HN 0.178 nan 8.300 nan 0.000 0.462 35 L N 4.600 125.895 121.223 0.121 0.000 2.342 35 L HA 0.385 4.727 4.340 0.003 0.000 0.276 35 L C -0.248 176.950 176.870 0.546 0.000 0.997 35 L CA -0.967 54.042 54.840 0.281 0.000 0.838 35 L CB 1.073 43.200 42.059 0.113 0.000 1.224 35 L HN 0.692 nan 8.230 nan 0.000 0.416 36 H N 1.194 120.597 119.070 0.554 0.000 2.534 36 H HA 0.812 5.370 4.556 0.003 0.000 0.364 36 H C 0.226 175.624 175.328 0.117 0.000 1.328 36 H CA -0.111 56.139 56.048 0.337 0.000 1.415 36 H CB 1.200 31.096 29.762 0.222 0.000 1.573 36 H HN 0.498 nan 8.280 nan 0.000 0.601 37 G N -0.468 108.434 108.800 0.170 0.000 3.264 37 G HA2 0.178 4.140 3.960 0.003 0.000 0.168 37 G HA3 0.178 4.140 3.960 0.003 0.000 0.168 37 G C -0.847 174.112 174.900 0.099 0.000 1.145 37 G CA -0.964 44.133 45.100 -0.005 0.000 0.855 37 G HN 0.745 nan 8.290 nan 0.000 0.629 38 N N 1.209 119.975 118.700 0.110 0.000 2.456 38 N HA 0.502 5.244 4.740 0.003 0.000 0.288 38 N C -2.341 173.407 175.510 0.396 0.000 1.059 38 N CA -2.043 51.124 53.050 0.196 0.000 0.946 38 N CB 2.166 40.685 38.487 0.052 0.000 1.150 38 N HN 0.067 nan 8.380 nan 0.000 0.479 39 P HA 0.179 nan 4.420 nan 0.000 0.215 39 P C -0.535 177.070 177.300 0.509 0.000 1.872 39 P CA -0.246 63.090 63.100 0.395 0.000 0.996 39 P CB -0.148 31.665 31.700 0.189 0.000 1.772 40 T N -2.365 112.444 114.554 0.425 0.000 2.898 40 T HA 0.740 5.092 4.350 0.003 0.000 0.283 40 T C 0.402 175.099 174.700 -0.006 0.000 1.059 40 T CA -0.441 61.862 62.100 0.338 0.000 0.958 40 T CB 0.911 69.936 68.868 0.262 0.000 1.594 40 T HN 0.260 nan 8.240 nan 0.000 0.598 41 S N -1.155 114.343 115.700 -0.336 0.000 2.757 41 S HA 0.381 4.853 4.470 0.003 0.000 0.285 41 S C 1.224 175.614 174.600 -0.350 0.000 1.196 41 S CA 0.019 57.743 58.200 -0.795 0.000 0.856 41 S CB 0.579 63.649 63.200 -0.217 0.000 1.212 41 S HN 1.304 nan 8.310 nan 0.000 0.516 42 S N 0.021 115.709 115.700 -0.020 0.000 2.469 42 S HA -0.195 4.277 4.470 0.003 0.000 0.238 42 S C 1.573 176.253 174.600 0.134 0.000 0.998 42 S CA 1.812 60.167 58.200 0.258 0.000 0.957 42 S CB -1.150 62.209 63.200 0.265 0.000 0.764 42 S HN 0.929 nan 8.310 nan 0.000 0.514 43 H N 1.744 120.747 119.070 -0.112 0.000 2.394 43 H HA -0.010 4.546 4.556 0.000 0.000 0.297 43 H C 1.690 176.893 175.328 -0.208 0.000 1.113 43 H CA 1.911 57.828 56.048 -0.217 0.000 1.277 43 H CB -0.539 28.964 29.762 -0.431 0.000 1.370 43 H HN 0.520 nan 8.280 nan 0.000 0.506 44 I N -0.671 119.732 120.570 -0.278 0.000 2.756 44 I HA -0.200 3.972 4.170 0.003 0.000 0.262 44 I C 0.850 176.709 176.117 -0.430 0.000 1.225 44 I CA 0.881 61.961 61.300 -0.367 0.000 1.472 44 I CB -0.083 37.718 38.000 -0.333 0.000 1.094 44 I HN 0.368 nan 8.210 nan 0.000 0.454 45 W N 1.022 122.275 121.300 -0.078 0.000 3.278 45 W HA 0.135 4.800 4.660 0.009 0.000 0.308 45 W C 2.361 178.765 176.519 -0.191 0.000 1.253 45 W CA -0.423 56.843 57.345 -0.133 0.000 1.759 45 W CB -0.059 29.283 29.460 -0.196 0.000 1.093 45 W HN 0.048 nan 8.180 nan 0.000 0.648 46 R N 0.802 121.281 120.500 -0.035 0.000 2.105 46 R HA -0.141 4.200 4.340 0.003 0.000 0.239 46 R C 0.770 177.042 176.300 -0.046 0.000 1.135 46 R CA 1.942 58.007 56.100 -0.058 0.000 0.967 46 R CB -0.984 29.245 30.300 -0.119 0.000 0.861 46 R HN 0.248 nan 8.270 nan 0.000 0.442 47 N N -0.170 118.502 118.700 -0.047 0.000 2.336 47 N HA 0.197 4.938 4.740 0.003 0.000 0.189 47 N C 1.218 176.733 175.510 0.009 0.000 1.113 47 N CA 0.076 53.112 53.050 -0.023 0.000 0.858 47 N CB 0.377 38.843 38.487 -0.034 0.000 0.970 47 N HN 0.229 nan 8.380 nan 0.000 0.471 48 I N -0.029 120.560 120.570 0.030 0.000 2.810 48 I HA -0.046 4.125 4.170 0.003 0.000 0.262 48 I C 1.648 177.756 176.117 -0.015 0.000 1.131 48 I CA 0.330 61.669 61.300 0.064 0.000 1.453 48 I CB 0.099 38.223 38.000 0.206 0.000 1.161 48 I HN 0.079 nan 8.210 nan 0.000 0.444 49 L N 1.385 122.527 121.223 -0.135 0.000 2.021 49 L HA -0.185 4.157 4.340 0.003 0.000 0.215 49 L C -0.435 176.410 176.870 -0.041 0.000 1.074 49 L CA 1.840 56.564 54.840 -0.194 0.000 0.760 49 L CB -2.125 39.811 42.059 -0.204 0.000 0.889 49 L HN 0.219 nan 8.230 nan 0.000 0.433 50 P HA -0.132 nan 4.420 nan 0.000 0.222 50 P C 1.687 179.007 177.300 0.034 0.000 1.147 50 P CA 1.257 64.366 63.100 0.014 0.000 0.790 50 P CB 0.056 31.762 31.700 0.010 0.000 0.780 51 L N -2.080 119.169 121.223 0.044 0.000 2.446 51 L HA 0.014 4.356 4.340 0.003 0.000 0.219 51 L C 1.885 178.808 176.870 0.088 0.000 1.116 51 L CA 0.614 55.492 54.840 0.064 0.000 0.844 51 L CB -0.331 41.770 42.059 0.070 0.000 0.970 51 L HN -0.150 nan 8.230 nan 0.000 0.457 52 V N -1.331 118.649 119.914 0.109 0.000 3.263 52 V HA -0.080 4.042 4.120 0.003 0.000 0.248 52 V C 2.487 178.655 176.094 0.124 0.000 1.145 52 V CA 1.170 63.559 62.300 0.148 0.000 1.107 52 V CB 0.430 32.419 31.823 0.277 0.000 0.797 52 V HN 0.505 nan 8.190 nan 0.000 0.467 53 S N 1.285 117.046 115.700 0.102 0.000 2.419 53 S HA -0.108 4.363 4.470 0.003 0.000 0.235 53 S C -0.207 174.440 174.600 0.078 0.000 1.019 53 S CA 1.323 59.582 58.200 0.098 0.000 0.982 53 S CB -1.637 61.609 63.200 0.077 0.000 0.789 53 S HN 0.491 nan 8.310 nan 0.000 0.490 54 P HA 0.030 nan 4.420 nan 0.000 0.222 54 P C 1.402 178.730 177.300 0.047 0.000 1.147 54 P CA 1.080 64.209 63.100 0.048 0.000 0.790 54 P CB -0.128 31.598 31.700 0.043 0.000 0.780 55 V N -6.302 113.645 119.914 0.054 0.000 3.477 55 V HA 0.732 4.854 4.120 0.003 0.000 0.297 55 V C 0.368 176.491 176.094 0.048 0.000 1.433 55 V CA 0.142 62.465 62.300 0.039 0.000 1.052 55 V CB -0.234 31.600 31.823 0.020 0.000 0.895 55 V HN -0.005 nan 8.190 nan 0.000 0.438 56 A N -0.534 122.338 122.820 0.085 0.000 2.612 56 A HA 0.590 4.912 4.320 0.003 0.000 0.293 56 A C -1.077 176.626 177.584 0.198 0.000 1.075 56 A CA -0.531 51.580 52.037 0.122 0.000 0.680 56 A CB 0.810 19.868 19.000 0.097 0.000 1.279 56 A HN 0.553 nan 8.150 nan 0.000 0.411 57 H N 0.904 120.028 119.070 0.090 0.000 2.911 57 H HA 0.380 4.938 4.556 0.003 0.000 0.273 57 H C -0.674 174.746 175.328 0.153 0.000 1.157 57 H CA -0.394 55.717 56.048 0.104 0.000 1.402 57 H CB 0.082 29.891 29.762 0.079 0.000 1.463 57 H HN 0.667 nan 8.280 nan 0.000 0.475 58 C N 7.338 126.835 119.300 0.328 0.000 2.369 58 C HA 0.388 4.850 4.460 0.003 0.000 0.358 58 C C 0.329 175.469 174.990 0.250 0.000 1.274 58 C CA -0.585 58.620 59.018 0.312 0.000 1.935 58 C CB -0.736 27.184 27.740 0.300 0.000 2.431 58 C HN 0.721 nan 8.230 nan 0.000 0.545 59 I N 3.078 123.800 120.570 0.254 0.000 2.478 59 I HA 0.509 4.681 4.170 0.003 0.000 0.287 59 I C 0.046 176.365 176.117 0.337 0.000 1.042 59 I CA -0.132 61.333 61.300 0.275 0.000 1.067 59 I CB 1.340 39.435 38.000 0.159 0.000 1.233 59 I HN 0.707 nan 8.210 nan 0.000 0.431 60 A N 8.611 131.625 122.820 0.323 0.000 2.586 60 A HA 0.669 4.991 4.320 0.003 0.000 0.320 60 A C -2.701 175.053 177.584 0.283 0.000 1.281 60 A CA -1.457 50.744 52.037 0.273 0.000 0.775 60 A CB 0.266 19.369 19.000 0.171 0.000 1.122 60 A HN 0.333 nan 8.150 nan 0.000 0.470 61 P HA 0.262 nan 4.420 nan 0.000 0.277 61 P C -1.048 176.364 177.300 0.186 0.000 1.240 61 P CA -0.088 62.998 63.100 -0.024 0.000 0.798 61 P CB 1.143 32.456 31.700 -0.644 0.000 0.979 62 D N 1.941 122.453 120.400 0.185 0.000 2.295 62 D HA 0.244 4.886 4.640 0.003 0.000 0.248 62 D C 0.624 177.120 176.300 0.328 0.000 1.154 62 D CA -0.166 54.035 54.000 0.334 0.000 0.857 62 D CB 0.407 41.338 40.800 0.218 0.000 1.117 62 D HN 0.245 nan 8.370 nan 0.000 0.468 63 L N 1.977 123.493 121.223 0.488 0.000 2.499 63 L HA -0.019 4.322 4.340 0.003 0.000 0.281 63 L C 0.984 178.135 176.870 0.468 0.000 1.234 63 L CA -0.453 54.580 54.840 0.322 0.000 0.839 63 L CB 0.185 42.282 42.059 0.062 0.000 1.104 63 L HN 0.326 nan 8.230 nan 0.000 0.500 64 I N 2.243 123.032 120.570 0.365 0.000 2.826 64 I HA 0.063 4.235 4.170 0.003 0.000 0.295 64 I C 1.147 177.526 176.117 0.436 0.000 1.213 64 I CA 1.652 63.073 61.300 0.201 0.000 1.436 64 I CB 0.394 38.191 38.000 -0.338 0.000 1.348 64 I HN 0.777 nan 8.210 nan 0.000 0.570 65 G N 4.903 113.865 108.800 0.269 0.000 2.179 65 G HA2 -0.290 3.672 3.960 0.003 0.000 0.260 65 G HA3 -0.290 3.672 3.960 0.003 0.000 0.260 65 G C 0.174 174.963 174.900 -0.184 0.000 0.977 65 G CA 0.201 45.303 45.100 0.004 0.000 0.641 65 G HN 0.514 nan 8.290 nan 0.000 0.533 66 F N -0.101 119.922 119.950 0.122 0.000 2.575 66 F HA 0.612 5.140 4.527 0.001 0.000 0.330 66 F C 1.544 177.314 175.800 -0.050 0.000 1.056 66 F CA 0.265 58.321 58.000 0.094 0.000 0.964 66 F CB 1.349 40.552 39.000 0.340 0.000 1.258 66 F HN 0.655 nan 8.300 nan 0.000 0.484 67 G N 1.279 110.078 108.800 -0.002 0.000 2.672 67 G HA2 -0.348 3.613 3.960 0.003 0.000 0.324 67 G HA3 -0.348 3.613 3.960 0.003 0.000 0.324 67 G C 0.428 175.260 174.900 -0.113 0.000 1.286 67 G CA 0.647 45.694 45.100 -0.089 0.000 1.004 67 G HN 0.673 nan 8.290 nan 0.000 0.548 68 Q N 0.547 120.323 119.800 -0.041 0.000 2.222 68 Q HA 0.412 4.754 4.340 0.003 0.000 0.206 68 Q C 0.834 176.847 176.000 0.021 0.000 0.877 68 Q CA 0.088 55.872 55.803 -0.032 0.000 0.958 68 Q CB 0.549 29.271 28.738 -0.027 0.000 1.075 68 Q HN 0.355 nan 8.270 nan 0.000 0.483 69 S N 0.281 116.016 115.700 0.058 0.000 2.614 69 S HA 0.365 4.837 4.470 0.003 0.000 0.265 69 S C 0.623 175.263 174.600 0.067 0.000 1.303 69 S CA -0.509 57.750 58.200 0.099 0.000 1.000 69 S CB 0.836 64.129 63.200 0.156 0.000 0.935 69 S HN 0.462 nan 8.310 nan 0.000 0.551 70 G N 0.492 109.343 108.800 0.085 0.000 2.664 70 G HA2 0.233 4.195 3.960 0.003 0.000 0.242 70 G HA3 0.233 4.195 3.960 0.003 0.000 0.242 70 G C -0.630 174.307 174.900 0.063 0.000 1.225 70 G CA -0.371 44.769 45.100 0.068 0.000 0.849 70 G HN 0.615 nan 8.290 nan 0.000 0.581 71 K N 2.127 122.562 120.400 0.058 0.000 2.800 71 K HA 0.214 4.536 4.320 0.003 0.000 0.185 71 K C -2.167 174.500 176.600 0.111 0.000 1.082 71 K CA -1.079 55.266 56.287 0.097 0.000 0.978 71 K CB 1.428 33.949 32.500 0.035 0.000 1.364 71 K HN 0.431 nan 8.250 nan 0.000 0.592 72 P HA 0.006 nan 4.420 nan 0.000 0.272 72 P C -0.556 176.731 177.300 -0.022 0.000 1.240 72 P CA -0.216 62.888 63.100 0.005 0.000 0.791 72 P CB 0.778 32.458 31.700 -0.033 0.000 0.978 73 D N 1.318 121.702 120.400 -0.027 0.000 2.470 73 D HA 0.253 4.894 4.640 0.003 0.000 0.226 73 D C 0.098 176.329 176.300 -0.115 0.000 1.196 73 D CA -0.053 53.928 54.000 -0.031 0.000 0.979 73 D CB -0.595 40.202 40.800 -0.005 0.000 1.059 73 D HN 0.321 nan 8.370 nan 0.000 0.515 74 I N -1.793 118.614 120.570 -0.272 0.000 3.264 74 I HA 0.615 4.787 4.170 0.003 0.000 0.315 74 I C 0.702 176.598 176.117 -0.368 0.000 1.154 74 I CA -1.182 59.895 61.300 -0.371 0.000 0.962 74 I CB 1.745 39.414 38.000 -0.552 0.000 1.265 74 I HN -0.060 nan 8.210 nan 0.000 0.463 75 A N 0.835 123.499 122.820 -0.259 0.000 2.123 75 A HA 0.154 4.475 4.320 0.003 0.000 0.214 75 A C 0.660 178.220 177.584 -0.039 0.000 1.152 75 A CA 0.401 52.381 52.037 -0.095 0.000 0.728 75 A CB -0.853 18.119 19.000 -0.046 0.000 0.814 75 A HN 0.855 nan 8.150 nan 0.000 0.464 76 Y N -0.709 119.464 120.300 -0.210 0.000 3.589 76 Y HA -0.252 4.300 4.550 0.004 0.000 0.218 76 Y C 0.880 176.589 175.900 -0.319 0.000 1.234 76 Y CA 0.588 58.479 58.100 -0.348 0.000 1.576 76 Y CB -2.200 36.080 38.460 -0.300 0.000 1.487 76 Y HN 0.418 nan 8.280 nan 0.000 0.616 77 R N -0.332 120.101 120.500 -0.112 0.000 2.726 77 R HA 0.173 4.514 4.340 0.003 0.000 0.272 77 R C 1.460 177.741 176.300 -0.031 0.000 1.097 77 R CA -0.054 56.015 56.100 -0.051 0.000 1.198 77 R CB 0.037 30.367 30.300 0.050 0.000 1.114 77 R HN 0.226 nan 8.270 nan 0.000 0.550 78 F N 1.007 120.841 119.950 -0.194 0.000 2.095 78 F HA -0.209 4.320 4.527 0.002 0.000 0.298 78 F C 1.491 177.205 175.800 -0.142 0.000 1.104 78 F CA 1.532 59.415 58.000 -0.195 0.000 1.232 78 F CB -0.192 38.589 39.000 -0.365 0.000 0.987 78 F HN 0.387 nan 8.300 nan 0.000 0.475 79 F N 1.005 120.918 119.950 -0.060 0.000 2.293 79 F HA -0.147 4.383 4.527 0.004 0.000 0.300 79 F C 2.337 178.061 175.800 -0.126 0.000 1.086 79 F CA 1.233 59.127 58.000 -0.178 0.000 1.375 79 F CB -1.075 37.915 39.000 -0.016 0.000 1.045 79 F HN 0.036 nan 8.300 nan 0.000 0.516 80 D N -0.819 119.599 120.400 0.030 0.000 2.097 80 D HA -0.177 4.465 4.640 0.003 0.000 0.195 80 D C 2.182 178.479 176.300 -0.006 0.000 0.989 80 D CA 1.369 55.357 54.000 -0.020 0.000 0.827 80 D CB -0.530 40.147 40.800 -0.206 0.000 0.966 80 D HN 0.346 nan 8.370 nan 0.000 0.456 81 H N 0.544 119.601 119.070 -0.022 0.000 2.387 81 H HA -0.062 4.496 4.556 0.004 0.000 0.299 81 H C 2.460 177.785 175.328 -0.006 0.000 1.099 81 H CA 0.543 56.599 56.048 0.013 0.000 1.315 81 H CB -0.231 29.541 29.762 0.016 0.000 1.380 81 H HN 0.011 nan 8.280 nan 0.000 0.513 82 V N 1.249 121.122 119.914 -0.067 0.000 2.255 82 V HA -0.290 3.831 4.120 0.003 0.000 0.247 82 V C 2.600 178.728 176.094 0.056 0.000 1.051 82 V CA 1.884 64.155 62.300 -0.048 0.000 1.018 82 V CB -0.397 31.371 31.823 -0.092 0.000 0.641 82 V HN 0.357 nan 8.190 nan 0.000 0.445 83 R N -1.314 119.223 120.500 0.061 0.000 2.083 83 R HA -0.178 4.164 4.340 0.003 0.000 0.237 83 R C 2.329 178.610 176.300 -0.032 0.000 1.137 83 R CA 2.124 58.223 56.100 -0.002 0.000 0.951 83 R CB -0.565 29.703 30.300 -0.053 0.000 0.851 83 R HN 0.529 nan 8.270 nan 0.000 0.434 84 Y N 0.462 120.768 120.300 0.010 0.000 2.181 84 Y HA -0.213 4.339 4.550 0.004 0.000 0.288 84 Y C 2.238 178.201 175.900 0.105 0.000 1.146 84 Y CA 1.063 59.193 58.100 0.051 0.000 1.164 84 Y CB -0.228 38.258 38.460 0.044 0.000 0.982 84 Y HN 0.055 nan 8.280 nan 0.000 0.515 85 L N 0.131 121.495 121.223 0.235 0.000 2.056 85 L HA -0.182 4.160 4.340 0.003 0.000 0.207 85 L C 1.671 178.635 176.870 0.155 0.000 1.078 85 L CA 1.862 56.819 54.840 0.194 0.000 0.749 85 L CB -0.772 41.370 42.059 0.139 0.000 0.901 85 L HN 0.051 nan 8.230 nan 0.000 0.433 86 D N 0.057 120.496 120.400 0.064 0.000 2.104 86 D HA -0.190 4.451 4.640 0.003 0.000 0.194 86 D C 2.205 178.499 176.300 -0.009 0.000 0.994 86 D CA 1.696 55.686 54.000 -0.016 0.000 0.830 86 D CB -0.260 40.514 40.800 -0.044 0.000 0.959 86 D HN 0.498 nan 8.370 nan 0.000 0.452 87 A N 0.032 122.855 122.820 0.006 0.000 1.933 87 A HA -0.159 4.163 4.320 0.003 0.000 0.218 87 A C 2.119 179.732 177.584 0.049 0.000 1.175 87 A CA 1.029 53.059 52.037 -0.010 0.000 0.628 87 A CB -0.936 18.019 19.000 -0.075 0.000 0.814 87 A HN 0.289 nan 8.150 nan 0.000 0.444 88 F N 0.651 120.594 119.950 -0.012 0.000 2.102 88 F HA -0.137 4.392 4.527 0.004 0.000 0.298 88 F C 1.928 177.698 175.800 -0.050 0.000 1.105 88 F CA 1.671 59.663 58.000 -0.013 0.000 1.239 88 F CB -0.238 38.777 39.000 0.025 0.000 0.991 88 F HN 0.177 nan 8.300 nan 0.000 0.474 89 I N 0.425 120.982 120.570 -0.022 0.000 2.163 89 I HA -0.319 3.852 4.170 0.003 0.000 0.243 89 I C 2.531 178.551 176.117 -0.162 0.000 1.085 89 I CA 2.015 63.247 61.300 -0.114 0.000 1.347 89 I CB -0.645 37.328 38.000 -0.045 0.000 1.044 89 I HN 0.295 nan 8.210 nan 0.000 0.408 90 E N 0.539 120.667 120.200 -0.119 0.000 2.051 90 E HA -0.294 4.058 4.350 0.003 0.000 0.192 90 E C 2.283 178.808 176.600 -0.126 0.000 0.991 90 E CA 1.157 57.498 56.400 -0.098 0.000 0.799 90 E CB -0.064 29.590 29.700 -0.075 0.000 0.748 90 E HN 0.343 nan 8.360 nan 0.000 0.449 91 Q N 0.367 120.068 119.800 -0.164 0.000 2.124 91 Q HA -0.150 4.191 4.340 0.003 0.000 0.202 91 Q C 1.838 177.704 176.000 -0.223 0.000 0.977 91 Q CA 1.204 56.909 55.803 -0.163 0.000 0.850 91 Q CB 0.048 28.706 28.738 -0.133 0.000 0.901 91 Q HN 0.166 nan 8.270 nan 0.000 0.429 92 R N -0.820 119.444 120.500 -0.393 0.000 2.307 92 R HA 0.065 4.407 4.340 0.003 0.000 0.199 92 R C 1.196 177.391 176.300 -0.175 0.000 1.000 92 R CA 0.724 56.609 56.100 -0.359 0.000 1.023 92 R CB -0.627 29.300 30.300 -0.621 0.000 0.908 92 R HN 0.417 nan 8.270 nan 0.000 0.473 93 G N 0.953 109.673 108.800 -0.134 0.000 2.198 93 G HA2 -0.255 3.706 3.960 0.003 0.000 0.260 93 G HA3 -0.255 3.706 3.960 0.003 0.000 0.260 93 G C 0.032 174.917 174.900 -0.025 0.000 1.025 93 G CA 0.334 45.399 45.100 -0.058 0.000 0.769 93 G HN 0.161 nan 8.290 nan 0.000 0.507 94 V N 1.034 120.937 119.914 -0.018 0.000 2.455 94 V HA 0.460 4.581 4.120 0.003 0.000 0.273 94 V C 1.668 177.856 176.094 0.157 0.000 1.045 94 V CA 0.903 63.227 62.300 0.039 0.000 0.976 94 V CB 1.156 33.019 31.823 0.067 0.000 0.993 94 V HN 0.727 nan 8.190 nan 0.000 0.475 95 T N -0.178 114.405 114.554 0.049 0.000 3.015 95 T HA 0.204 4.556 4.350 0.003 0.000 0.250 95 T C 0.580 175.205 174.700 -0.124 0.000 1.057 95 T CA 0.467 62.608 62.100 0.069 0.000 1.066 95 T CB 0.303 69.175 68.868 0.006 0.000 0.959 95 T HN 0.802 nan 8.240 nan 0.000 0.488 96 S N -0.157 115.254 115.700 -0.483 0.000 2.547 96 S HA 0.809 5.281 4.470 0.003 0.000 0.270 96 S C -1.418 172.606 174.600 -0.961 0.000 1.150 96 S CA -0.450 57.146 58.200 -1.007 0.000 0.850 96 S CB 1.612 64.484 63.200 -0.547 0.000 1.118 96 S HN 1.140 nan 8.310 nan 0.000 0.461 97 A N 1.047 123.193 122.820 -1.123 0.000 2.604 97 A HA 0.696 5.018 4.320 0.003 0.000 0.295 97 A C -1.753 175.524 177.584 -0.513 0.000 1.067 97 A CA -0.837 50.836 52.037 -0.607 0.000 0.683 97 A CB 0.514 19.286 19.000 -0.381 0.000 1.281 97 A HN 0.826 nan 8.150 nan 0.000 0.407 98 Y N 0.539 120.699 120.300 -0.233 0.000 2.480 98 Y HA 0.437 4.989 4.550 0.003 0.000 0.338 98 Y C 0.450 176.265 175.900 -0.140 0.000 1.220 98 Y CA 0.634 58.644 58.100 -0.149 0.000 1.430 98 Y CB 0.553 38.954 38.460 -0.098 0.000 1.311 98 Y HN 0.476 nan 8.280 nan 0.000 0.575 99 L N 3.530 124.797 121.223 0.073 0.000 2.322 99 L HA 0.628 4.970 4.340 0.003 0.000 0.281 99 L C -1.057 175.798 176.870 -0.026 0.000 1.014 99 L CA -1.000 53.833 54.840 -0.011 0.000 0.815 99 L CB 1.450 43.516 42.059 0.013 0.000 1.247 99 L HN 0.279 nan 8.230 nan 0.000 0.421 100 V N 2.340 122.106 119.914 -0.246 0.000 2.444 100 V HA 0.845 4.967 4.120 0.003 0.000 0.294 100 V C -0.132 175.884 176.094 -0.129 0.000 1.022 100 V CA -0.359 61.789 62.300 -0.254 0.000 0.850 100 V CB 1.500 32.902 31.823 -0.702 0.000 0.992 100 V HN 0.896 nan 8.190 nan 0.000 0.426 101 A N 4.281 127.201 122.820 0.166 0.000 2.549 101 A HA 0.901 5.223 4.320 0.003 0.000 0.297 101 A C -1.211 176.599 177.584 0.377 0.000 1.061 101 A CA -0.565 51.642 52.037 0.284 0.000 0.690 101 A CB 2.445 21.502 19.000 0.094 0.000 1.287 101 A HN 0.628 nan 8.150 nan 0.000 0.402 102 Q N 1.204 121.209 119.800 0.342 0.000 2.416 102 Q HA 0.491 4.833 4.340 0.003 0.000 0.281 102 Q C -0.385 175.641 176.000 0.044 0.000 1.067 102 Q CA 0.373 56.270 55.803 0.155 0.000 0.809 102 Q CB 2.250 31.025 28.738 0.062 0.000 1.418 102 Q HN 1.083 nan 8.270 nan 0.000 0.411 103 D N 0.862 121.238 120.400 -0.041 0.000 3.497 103 D HA -0.292 4.350 4.640 0.003 0.000 0.178 103 D C 0.096 176.284 176.300 -0.186 0.000 1.185 103 D CA 2.261 56.219 54.000 -0.070 0.000 1.091 103 D CB -1.087 39.737 40.800 0.040 0.000 0.574 103 D HN 0.707 nan 8.370 nan 0.000 0.650 104 W N 0.295 121.457 121.300 -0.230 0.000 2.387 104 W HA 0.082 4.743 4.660 0.001 0.000 0.272 104 W C 2.449 178.848 176.519 -0.200 0.000 1.224 104 W CA 0.904 58.041 57.345 -0.348 0.000 1.210 104 W CB -0.575 28.312 29.460 -0.956 0.000 1.125 104 W HN 0.443 nan 8.180 nan 0.000 0.572 105 G N -0.127 108.687 108.800 0.025 0.000 2.450 105 G HA2 -0.338 3.623 3.960 0.003 0.000 0.220 105 G HA3 -0.338 3.623 3.960 0.003 0.000 0.220 105 G C 1.496 176.373 174.900 -0.037 0.000 1.130 105 G CA 1.829 46.951 45.100 0.037 0.000 0.760 105 G HN 0.336 nan 8.290 nan 0.000 0.557 106 T N -1.006 113.462 114.554 -0.144 0.000 2.857 106 T HA 0.250 4.602 4.350 0.003 0.000 0.266 106 T C 2.582 176.839 174.700 -0.738 0.000 1.048 106 T CA 1.577 63.359 62.100 -0.529 0.000 1.139 106 T CB -0.336 68.276 68.868 -0.427 0.000 0.874 106 T HN 0.317 nan 8.240 nan 0.000 0.455 107 A N 1.870 124.538 122.820 -0.254 0.000 1.877 107 A HA 0.136 4.458 4.320 0.003 0.000 0.216 107 A C 2.439 180.210 177.584 0.310 0.000 1.186 107 A CA 1.476 53.522 52.037 0.014 0.000 0.620 107 A CB -0.995 17.986 19.000 -0.031 0.000 0.822 107 A HN 0.536 nan 8.150 nan 0.000 0.443 108 L N -0.763 120.687 121.223 0.378 0.000 2.046 108 L HA -0.202 4.140 4.340 0.003 0.000 0.208 108 L C 3.087 180.077 176.870 0.199 0.000 1.077 108 L CA 1.158 56.217 54.840 0.365 0.000 0.747 108 L CB -0.530 41.673 42.059 0.240 0.000 0.896 108 L HN 0.433 nan 8.230 nan 0.000 0.432 109 A N -0.207 122.625 122.820 0.020 0.000 1.898 109 A HA -0.179 4.143 4.320 0.003 0.000 0.216 109 A C 2.015 179.642 177.584 0.071 0.000 1.181 109 A CA 1.404 53.427 52.037 -0.024 0.000 0.620 109 A CB -0.686 18.227 19.000 -0.145 0.000 0.819 109 A HN 0.290 nan 8.150 nan 0.000 0.442 110 F N -0.588 119.395 119.950 0.055 0.000 2.186 110 F HA -0.076 4.452 4.527 0.003 0.000 0.299 110 F C 2.244 178.115 175.800 0.118 0.000 1.090 110 F CA 1.303 59.301 58.000 -0.003 0.000 1.307 110 F CB -1.312 37.621 39.000 -0.112 0.000 1.019 110 F HN 0.481 nan 8.300 nan 0.000 0.489 111 H N -0.179 119.078 119.070 0.311 0.000 2.357 111 H HA -0.097 4.461 4.556 0.003 0.000 0.301 111 H C 2.100 177.533 175.328 0.175 0.000 1.082 111 H CA 1.388 57.611 56.048 0.293 0.000 1.342 111 H CB -0.403 29.635 29.762 0.461 0.000 1.389 111 H HN 0.123 nan 8.280 nan 0.000 0.511 112 L N 0.471 121.755 121.223 0.101 0.000 2.012 112 L HA -0.061 4.280 4.340 0.003 0.000 0.210 112 L C 2.405 179.248 176.870 -0.044 0.000 1.073 112 L CA 2.164 56.976 54.840 -0.046 0.000 0.748 112 L CB -1.344 40.689 42.059 -0.042 0.000 0.891 112 L HN 0.337 nan 8.230 nan 0.000 0.431 113 A N -0.669 122.172 122.820 0.036 0.000 1.972 113 A HA -0.042 4.280 4.320 0.003 0.000 0.219 113 A C 2.406 180.035 177.584 0.075 0.000 1.169 113 A CA 1.638 53.705 52.037 0.049 0.000 0.635 113 A CB -1.066 17.989 19.000 0.092 0.000 0.810 113 A HN 0.596 nan 8.150 nan 0.000 0.446 114 A N -0.342 122.517 122.820 0.065 0.000 1.968 114 A HA -0.077 4.244 4.320 0.003 0.000 0.217 114 A C 2.242 179.822 177.584 -0.007 0.000 1.169 114 A CA 1.326 53.391 52.037 0.046 0.000 0.638 114 A CB -0.303 18.742 19.000 0.074 0.000 0.812 114 A HN 0.554 nan 8.150 nan 0.000 0.446 115 R N -1.174 119.280 120.500 -0.076 0.000 2.112 115 R HA 0.144 4.485 4.340 0.003 0.000 0.216 115 R C 0.328 176.593 176.300 -0.059 0.000 1.080 115 R CA 0.691 56.734 56.100 -0.095 0.000 0.996 115 R CB 0.120 30.308 30.300 -0.186 0.000 0.902 115 R HN 0.255 nan 8.270 nan 0.000 0.449 116 R N 0.769 121.238 120.500 -0.053 0.000 2.738 116 R HA 0.184 4.526 4.340 0.003 0.000 0.280 116 R C -2.141 174.183 176.300 0.039 0.000 1.456 116 R CA -1.208 54.878 56.100 -0.023 0.000 1.612 116 R CB 1.291 31.537 30.300 -0.090 0.000 1.286 116 R HN 0.064 nan 8.270 nan 0.000 0.660 117 P HA -0.202 nan 4.420 nan 0.000 0.222 117 P C 0.515 177.854 177.300 0.065 0.000 1.147 117 P CA 1.255 64.407 63.100 0.086 0.000 0.790 117 P CB 0.243 32.016 31.700 0.122 0.000 0.780 118 D N -0.809 119.626 120.400 0.058 0.000 2.310 118 D HA -0.185 4.457 4.640 0.003 0.000 0.212 118 D C 1.715 178.035 176.300 0.033 0.000 0.965 118 D CA 0.471 54.492 54.000 0.035 0.000 0.879 118 D CB -1.045 39.773 40.800 0.031 0.000 0.921 118 D HN 0.195 nan 8.370 nan 0.000 0.510 119 F N 1.561 121.448 119.950 -0.106 0.000 2.512 119 F HA 0.095 4.623 4.527 0.002 0.000 0.296 119 F C 0.559 176.239 175.800 -0.201 0.000 1.110 119 F CA 0.113 58.034 58.000 -0.131 0.000 1.446 119 F CB 0.428 39.363 39.000 -0.109 0.000 1.092 119 F HN -0.305 nan 8.300 nan 0.000 0.554 120 V N 3.091 122.929 119.914 -0.127 0.000 2.389 120 V HA 0.157 4.279 4.120 0.003 0.000 0.264 120 V C 0.951 176.776 176.094 -0.448 0.000 1.049 120 V CA -0.164 61.924 62.300 -0.354 0.000 0.932 120 V CB 0.931 32.396 31.823 -0.597 0.000 1.011 120 V HN 0.250 nan 8.190 nan 0.000 0.475 121 R N 3.199 123.340 120.500 -0.599 0.000 2.153 121 R HA 0.283 4.624 4.340 0.003 0.000 0.218 121 R C 0.931 176.875 176.300 -0.594 0.000 1.072 121 R CA 0.826 56.465 56.100 -0.768 0.000 0.990 121 R CB 0.263 29.700 30.300 -1.438 0.000 0.889 121 R HN 0.814 nan 8.270 nan 0.000 0.452 122 G N 0.130 108.715 108.800 -0.359 0.000 2.387 122 G HA2 0.377 4.339 3.960 0.003 0.000 0.294 122 G HA3 0.377 4.339 3.960 0.003 0.000 0.294 122 G C -2.417 172.708 174.900 0.375 0.000 1.509 122 G CA -0.855 44.377 45.100 0.221 0.000 0.806 122 G HN -0.002 nan 8.290 nan 0.000 0.546 123 L N 1.010 122.599 121.223 0.610 0.000 2.372 123 L HA 0.893 5.235 4.340 0.003 0.000 0.274 123 L C 0.035 177.197 176.870 0.487 0.000 0.988 123 L CA -0.628 54.477 54.840 0.442 0.000 0.833 123 L CB 1.493 43.737 42.059 0.307 0.000 1.236 123 L HN 1.241 nan 8.230 nan 0.000 0.410 124 A N 5.530 128.553 122.820 0.337 0.000 2.288 124 A HA 0.832 5.154 4.320 0.003 0.000 0.320 124 A C -0.979 176.864 177.584 0.431 0.000 1.217 124 A CA -0.385 51.766 52.037 0.191 0.000 0.840 124 A CB 0.229 19.244 19.000 0.024 0.000 1.179 124 A HN 0.824 nan 8.150 nan 0.000 0.504 125 F N 0.574 120.642 119.950 0.196 0.000 2.685 125 F HA 0.880 5.409 4.527 0.004 0.000 0.315 125 F C -0.839 175.168 175.800 0.346 0.000 1.126 125 F CA -1.281 56.864 58.000 0.242 0.000 0.950 125 F CB 1.726 40.840 39.000 0.190 0.000 1.360 125 F HN 0.724 nan 8.300 nan 0.000 0.469 126 M N 0.222 120.030 119.600 0.347 0.000 2.605 126 M HA 0.404 4.885 4.480 0.003 0.000 0.281 126 M C -1.343 175.082 176.300 0.208 0.000 1.166 126 M CA -0.668 54.767 55.300 0.224 0.000 0.875 126 M CB 2.177 34.876 32.600 0.166 0.000 1.732 126 M HN 0.781 nan 8.290 nan 0.000 0.504 127 E N 1.908 122.147 120.200 0.065 0.000 2.183 127 E HA -0.182 4.170 4.350 0.003 0.000 0.196 127 E C -1.361 175.224 176.600 -0.025 0.000 1.364 127 E CA 1.222 57.568 56.400 -0.091 0.000 0.700 127 E CB -1.694 27.880 29.700 -0.210 0.000 1.106 127 E HN 0.590 nan 8.360 nan 0.000 0.347 128 F N -1.664 118.324 119.950 0.062 0.000 2.408 128 F HA 0.673 5.202 4.527 0.004 0.000 0.325 128 F C 0.760 176.560 175.800 -0.000 0.000 1.082 128 F CA -1.437 56.626 58.000 0.104 0.000 1.032 128 F CB 0.716 39.978 39.000 0.435 0.000 1.259 128 F HN -0.071 nan 8.300 nan 0.000 0.503 129 I N 2.422 123.112 120.570 0.200 0.000 2.396 129 I HA 0.440 4.612 4.170 0.003 0.000 0.292 129 I C -0.132 176.138 176.117 0.255 0.000 0.999 129 I CA -0.733 60.534 61.300 -0.054 0.000 1.310 129 I CB 1.310 39.032 38.000 -0.464 0.000 1.404 129 I HN 0.791 nan 8.210 nan 0.000 0.496 130 R N 5.329 125.790 120.500 -0.065 0.000 2.808 130 R HA 0.656 4.998 4.340 0.003 0.000 0.272 130 R C -3.095 172.987 176.300 -0.362 0.000 0.995 130 R CA -2.151 53.773 56.100 -0.294 0.000 0.917 130 R CB 1.056 31.114 30.300 -0.402 0.000 1.217 130 R HN 0.123 nan 8.270 nan 0.000 0.471 131 P HA 0.048 nan 4.420 nan 0.000 0.264 131 P C -0.922 176.185 177.300 -0.321 0.000 1.193 131 P CA 0.274 63.018 63.100 -0.593 0.000 0.763 131 P CB 0.461 31.670 31.700 -0.819 0.000 0.810 132 M N 6.052 125.560 119.600 -0.154 0.000 2.006 132 M HA 0.261 4.743 4.480 0.003 0.000 0.314 132 M C -1.843 174.498 176.300 0.069 0.000 0.926 132 M CA -1.911 53.344 55.300 -0.076 0.000 0.906 132 M CB 2.321 34.839 32.600 -0.136 0.000 1.422 132 M HN 0.176 nan 8.290 nan 0.000 0.397 133 P HA -0.103 nan 4.420 nan 0.000 0.218 133 P C 0.260 177.558 177.300 -0.003 0.000 1.148 133 P CA 1.240 64.394 63.100 0.090 0.000 0.822 133 P CB 0.104 31.845 31.700 0.069 0.000 0.784 134 T N -7.001 107.544 114.554 -0.016 0.000 2.887 134 T HA 0.259 4.611 4.350 0.003 0.000 0.292 134 T C 0.092 174.772 174.700 -0.033 0.000 1.087 134 T CA -0.829 61.267 62.100 -0.005 0.000 1.009 134 T CB 0.315 69.225 68.868 0.069 0.000 1.203 134 T HN -0.076 nan 8.240 nan 0.000 0.518 135 W N 0.567 121.896 121.300 0.049 0.000 2.364 135 W HA -0.020 4.641 4.660 0.001 0.000 0.281 135 W C 2.336 178.917 176.519 0.103 0.000 1.219 135 W CA 0.786 58.169 57.345 0.064 0.000 1.220 135 W CB -0.322 29.154 29.460 0.026 0.000 1.127 135 W HN 0.676 nan 8.180 nan 0.000 0.556 136 Q N -0.304 119.657 119.800 0.268 0.000 2.364 136 Q HA -0.127 4.214 4.340 0.003 0.000 0.207 136 Q C 1.280 177.397 176.000 0.195 0.000 0.970 136 Q CA 1.240 57.169 55.803 0.209 0.000 0.888 136 Q CB -0.438 28.398 28.738 0.164 0.000 0.951 136 Q HN 0.275 nan 8.270 nan 0.000 0.469 137 D N -0.965 119.503 120.400 0.113 0.000 2.355 137 D HA -0.039 4.603 4.640 0.003 0.000 0.218 137 D C -0.434 175.851 176.300 -0.025 0.000 1.004 137 D CA 0.150 54.150 54.000 -0.000 0.000 0.880 137 D CB 0.113 40.859 40.800 -0.090 0.000 0.911 137 D HN 0.150 nan 8.370 nan 0.000 0.528 138 F N 2.067 121.969 119.950 -0.080 0.000 2.424 138 F HA 0.151 4.679 4.527 0.003 0.000 0.356 138 F C 1.018 176.830 175.800 0.020 0.000 1.110 138 F CA -0.440 57.497 58.000 -0.105 0.000 1.161 138 F CB 0.108 39.059 39.000 -0.082 0.000 1.115 138 F HN 0.078 nan 8.300 nan 0.000 0.507 139 H N 4.502 123.097 119.070 -0.793 0.000 2.791 139 H HA -0.264 4.292 4.556 0.001 0.000 0.302 139 H C -0.117 175.056 175.328 -0.259 0.000 1.198 139 H CA 0.811 56.522 56.048 -0.561 0.000 1.145 139 H CB -1.407 28.026 29.762 -0.548 0.000 1.385 139 H HN 0.773 nan 8.280 nan 0.000 0.409 140 H N 0.881 119.810 119.070 -0.235 0.000 3.004 140 H HA 0.230 4.788 4.556 0.003 0.000 0.316 140 H C -0.097 175.154 175.328 -0.128 0.000 1.014 140 H CA 1.708 57.662 56.048 -0.156 0.000 1.454 140 H CB 0.704 30.330 29.762 -0.228 0.000 1.472 140 H HN 0.401 nan 8.280 nan 0.000 0.571 141 T N 4.755 118.955 114.554 -0.590 0.000 2.928 141 T HA 0.061 4.413 4.350 0.003 0.000 0.296 141 T C 0.966 175.391 174.700 -0.457 0.000 1.000 141 T CA -0.823 61.058 62.100 -0.364 0.000 0.989 141 T CB 0.892 69.686 68.868 -0.124 0.000 1.005 141 T HN 0.785 nan 8.240 nan 0.000 0.442 142 E N 3.713 123.773 120.200 -0.233 0.000 2.338 142 E HA -0.016 4.335 4.350 0.003 0.000 0.197 142 E C 0.486 177.054 176.600 -0.055 0.000 1.007 142 E CA 0.546 56.899 56.400 -0.077 0.000 0.849 142 E CB -0.427 29.300 29.700 0.045 0.000 0.774 142 E HN 0.402 nan 8.360 nan 0.000 0.506 143 V N 2.302 122.181 119.914 -0.059 0.000 2.408 143 V HA 0.265 4.387 4.120 0.003 0.000 0.267 143 V C 1.588 177.663 176.094 -0.031 0.000 1.047 143 V CA 0.189 62.470 62.300 -0.032 0.000 0.937 143 V CB 0.777 32.586 31.823 -0.023 0.000 0.999 143 V HN 0.288 nan 8.190 nan 0.000 0.472 144 A N 4.126 126.933 122.820 -0.022 0.000 1.958 144 A HA -0.230 4.092 4.320 0.003 0.000 0.221 144 A C 2.069 179.644 177.584 -0.014 0.000 1.178 144 A CA 2.158 54.185 52.037 -0.018 0.000 0.642 144 A CB -0.294 18.700 19.000 -0.012 0.000 0.816 144 A HN 0.960 nan 8.150 nan 0.000 0.453 145 E N -0.899 119.294 120.200 -0.012 0.000 2.481 145 E HA -0.090 4.262 4.350 0.003 0.000 0.195 145 E C 0.820 177.418 176.600 -0.003 0.000 1.047 145 E CA 0.619 57.014 56.400 -0.008 0.000 0.867 145 E CB 0.003 29.697 29.700 -0.010 0.000 0.858 145 E HN 0.551 nan 8.360 nan 0.000 0.513 146 E N 0.336 120.535 120.200 -0.001 0.000 2.452 146 E HA -0.019 4.333 4.350 0.003 0.000 0.197 146 E C 1.689 178.307 176.600 0.030 0.000 1.022 146 E CA 0.066 56.480 56.400 0.024 0.000 0.890 146 E CB 0.314 30.027 29.700 0.023 0.000 0.918 146 E HN 0.319 nan 8.360 nan 0.000 0.496 147 Q N 0.871 120.669 119.800 -0.003 0.000 2.124 147 Q HA -0.139 4.203 4.340 0.003 0.000 0.202 147 Q C 1.321 177.306 176.000 -0.025 0.000 0.977 147 Q CA 1.120 56.910 55.803 -0.022 0.000 0.850 147 Q CB -0.126 28.595 28.738 -0.029 0.000 0.901 147 Q HN 0.299 nan 8.270 nan 0.000 0.429 148 D N -0.569 119.825 120.400 -0.010 0.000 2.123 148 D HA -0.123 4.519 4.640 0.003 0.000 0.200 148 D C 1.892 178.166 176.300 -0.044 0.000 0.976 148 D CA 1.070 55.055 54.000 -0.025 0.000 0.831 148 D CB -0.267 40.527 40.800 -0.010 0.000 0.974 148 D HN 0.399 nan 8.370 nan 0.000 0.469 149 H N 0.740 119.751 119.070 -0.097 0.000 2.357 149 H HA 0.041 4.600 4.556 0.004 0.000 0.301 149 H C 1.894 177.051 175.328 -0.286 0.000 1.082 149 H CA 1.905 57.867 56.048 -0.142 0.000 1.342 149 H CB -0.018 29.687 29.762 -0.096 0.000 1.389 149 H HN 0.046 nan 8.280 nan 0.000 0.511 150 A N 0.838 123.518 122.820 -0.234 0.000 1.908 150 A HA -0.184 4.138 4.320 0.003 0.000 0.218 150 A C 2.307 179.736 177.584 -0.258 0.000 1.181 150 A CA 1.808 53.621 52.037 -0.374 0.000 0.627 150 A CB -0.382 18.590 19.000 -0.046 0.000 0.818 150 A HN 0.481 nan 8.150 nan 0.000 0.445 151 E N -0.178 119.927 120.200 -0.159 0.000 2.077 151 E HA -0.116 4.235 4.350 0.003 0.000 0.193 151 E C 2.388 178.888 176.600 -0.168 0.000 0.989 151 E CA 1.180 57.508 56.400 -0.119 0.000 0.800 151 E CB -0.545 29.102 29.700 -0.088 0.000 0.746 151 E HN 0.549 nan 8.360 nan 0.000 0.452 152 A N 1.380 124.063 122.820 -0.228 0.000 1.908 152 A HA -0.155 4.167 4.320 0.003 0.000 0.218 152 A C 2.421 179.852 177.584 -0.255 0.000 1.181 152 A CA 2.257 54.145 52.037 -0.248 0.000 0.627 152 A CB -0.617 18.212 19.000 -0.285 0.000 0.818 152 A HN 0.280 nan 8.150 nan 0.000 0.445 153 A N -0.218 122.401 122.820 -0.335 0.000 1.902 153 A HA -0.169 4.153 4.320 0.003 0.000 0.217 153 A C 2.229 179.914 177.584 0.169 0.000 1.181 153 A CA 1.600 53.558 52.037 -0.132 0.000 0.623 153 A CB -0.451 18.322 19.000 -0.378 0.000 0.818 153 A HN 0.570 nan 8.150 nan 0.000 0.443 154 R N -0.432 120.138 120.500 0.116 0.000 2.096 154 R HA -0.046 4.296 4.340 0.003 0.000 0.235 154 R C 2.451 178.579 176.300 -0.287 0.000 1.127 154 R CA 1.202 57.367 56.100 0.108 0.000 0.968 154 R CB -0.473 29.898 30.300 0.119 0.000 0.861 154 R HN 0.505 nan 8.270 nan 0.000 0.440 155 A N 0.671 123.338 122.820 -0.255 0.000 1.902 155 A HA -0.107 4.215 4.320 0.003 0.000 0.217 155 A C 2.352 179.736 177.584 -0.333 0.000 1.181 155 A CA 1.334 53.182 52.037 -0.315 0.000 0.623 155 A CB -0.511 18.348 19.000 -0.236 0.000 0.818 155 A HN 0.112 nan 8.150 nan 0.000 0.443 156 V N -1.416 118.310 119.914 -0.313 0.000 2.295 156 V HA -0.231 3.891 4.120 0.003 0.000 0.246 156 V C 2.293 177.886 176.094 -0.836 0.000 1.049 156 V CA 2.093 64.057 62.300 -0.560 0.000 1.024 156 V CB -0.912 30.587 31.823 -0.541 0.000 0.648 156 V HN 0.560 nan 8.190 nan 0.000 0.447 157 F N 0.098 119.729 119.950 -0.532 0.000 2.259 157 F HA -0.024 4.503 4.527 -0.000 0.000 0.298 157 F C 2.534 178.264 175.800 -0.116 0.000 1.088 157 F CA 1.132 58.963 58.000 -0.281 0.000 1.358 157 F CB -0.403 38.530 39.000 -0.112 0.000 1.040 157 F HN -0.035 nan 8.300 nan 0.000 0.505 158 R N 0.382 120.702 120.500 -0.299 0.000 2.091 158 R HA -0.176 4.166 4.340 0.003 0.000 0.238 158 R C 2.100 178.320 176.300 -0.134 0.000 1.136 158 R CA 1.585 57.463 56.100 -0.370 0.000 0.959 158 R CB -0.315 29.552 30.300 -0.722 0.000 0.856 158 R HN 0.258 nan 8.270 nan 0.000 0.437 159 K N -0.259 120.019 120.400 -0.203 0.000 2.026 159 K HA -0.111 4.211 4.320 0.003 0.000 0.208 159 K C 1.932 178.571 176.600 0.065 0.000 1.048 159 K CA 1.302 57.525 56.287 -0.107 0.000 0.929 159 K CB -0.197 32.199 32.500 -0.173 0.000 0.713 159 K HN 0.023 nan 8.250 nan 0.000 0.439 160 F N 1.469 121.378 119.950 -0.068 0.000 2.154 160 F HA -0.177 4.350 4.527 0.000 0.000 0.301 160 F C 1.964 177.794 175.800 0.050 0.000 1.087 160 F CA 1.341 59.322 58.000 -0.031 0.000 1.274 160 F CB -0.596 38.354 39.000 -0.085 0.000 1.009 160 F HN -0.021 nan 8.300 nan 0.000 0.485 161 R N -1.045 119.629 120.500 0.290 0.000 2.313 161 R HA 0.052 4.394 4.340 0.003 0.000 0.199 161 R C 0.308 176.703 176.300 0.158 0.000 0.958 161 R CA 0.335 56.580 56.100 0.241 0.000 1.047 161 R CB -0.321 30.161 30.300 0.303 0.000 0.955 161 R HN 0.035 nan 8.270 nan 0.000 0.481 162 T N 2.978 117.602 114.554 0.117 0.000 2.780 162 T HA 0.217 4.569 4.350 0.003 0.000 0.294 162 T C -2.433 172.305 174.700 0.065 0.000 0.949 162 T CA -1.594 60.549 62.100 0.072 0.000 1.074 162 T CB 1.558 70.445 68.868 0.032 0.000 0.910 162 T HN -0.136 nan 8.240 nan 0.000 0.501 163 P HA 0.176 nan 4.420 nan 0.000 0.264 163 P C 1.172 178.491 177.300 0.032 0.000 1.183 163 P CA 0.903 64.029 63.100 0.043 0.000 0.763 163 P CB 0.337 32.059 31.700 0.037 0.000 0.807 164 G N 2.994 111.811 108.800 0.028 0.000 2.640 164 G HA2 -0.311 3.651 3.960 0.003 0.000 0.226 164 G HA3 -0.311 3.651 3.960 0.003 0.000 0.226 164 G C 1.268 176.182 174.900 0.023 0.000 1.222 164 G CA 0.142 45.254 45.100 0.020 0.000 0.729 164 G HN 0.488 nan 8.290 nan 0.000 0.516 165 E N 0.953 121.172 120.200 0.031 0.000 2.047 165 E HA -0.026 4.325 4.350 0.003 0.000 0.191 165 E C 2.718 179.360 176.600 0.070 0.000 0.987 165 E CA 1.562 57.984 56.400 0.038 0.000 0.799 165 E CB -0.952 28.765 29.700 0.028 0.000 0.752 165 E HN 0.650 nan 8.360 nan 0.000 0.449 166 G N 1.328 110.183 108.800 0.092 0.000 2.422 166 G HA2 -0.269 3.693 3.960 0.003 0.000 0.218 166 G HA3 -0.269 3.693 3.960 0.003 0.000 0.218 166 G C 1.435 176.353 174.900 0.029 0.000 1.146 166 G CA 0.792 45.963 45.100 0.118 0.000 0.769 166 G HN 0.210 nan 8.290 nan 0.000 0.547 167 E N 0.854 121.062 120.200 0.013 0.000 2.058 167 E HA -0.030 4.321 4.350 0.003 0.000 0.194 167 E C 2.820 179.412 176.600 -0.014 0.000 0.997 167 E CA 1.338 57.729 56.400 -0.014 0.000 0.801 167 E CB -0.438 29.257 29.700 -0.008 0.000 0.746 167 E HN 0.371 nan 8.360 nan 0.000 0.450 168 A N 0.177 123.000 122.820 0.005 0.000 1.902 168 A HA -0.186 4.136 4.320 0.003 0.000 0.217 168 A C 2.165 179.755 177.584 0.011 0.000 1.181 168 A CA 1.683 53.724 52.037 0.005 0.000 0.623 168 A CB -0.425 18.582 19.000 0.011 0.000 0.818 168 A HN 0.179 nan 8.150 nan 0.000 0.443 169 M N -1.167 118.456 119.600 0.037 0.000 2.160 169 M HA 0.054 4.535 4.480 0.003 0.000 0.264 169 M C 1.998 178.298 176.300 0.001 0.000 1.073 169 M CA 1.435 56.777 55.300 0.070 0.000 1.142 169 M CB -0.249 32.482 32.600 0.218 0.000 1.358 169 M HN 0.361 nan 8.290 nan 0.000 0.422 170 I N -0.552 119.970 120.570 -0.079 0.000 2.628 170 I HA -0.128 4.044 4.170 0.003 0.000 0.255 170 I C 2.046 178.079 176.117 -0.139 0.000 1.119 170 I CA 0.629 61.827 61.300 -0.169 0.000 1.448 170 I CB -0.046 37.767 38.000 -0.312 0.000 1.133 170 I HN 0.215 nan 8.210 nan 0.000 0.438 171 L N 0.071 121.227 121.223 -0.111 0.000 2.068 171 L HA -0.062 4.280 4.340 0.003 0.000 0.204 171 L C 2.563 179.395 176.870 -0.063 0.000 1.076 171 L CA 1.047 55.827 54.840 -0.100 0.000 0.753 171 L CB -0.556 41.454 42.059 -0.082 0.000 0.910 171 L HN 0.168 nan 8.230 nan 0.000 0.439 172 E N 0.651 120.826 120.200 -0.041 0.000 2.042 172 E HA -0.049 4.303 4.350 0.003 0.000 0.189 172 E C 2.152 178.741 176.600 -0.018 0.000 0.974 172 E CA 1.352 57.737 56.400 -0.024 0.000 0.806 172 E CB -0.152 29.539 29.700 -0.015 0.000 0.769 172 E HN 0.366 nan 8.360 nan 0.000 0.451 173 A N 1.026 123.838 122.820 -0.014 0.000 2.218 173 A HA -0.026 4.295 4.320 0.003 0.000 0.209 173 A C 0.783 178.364 177.584 -0.005 0.000 1.168 173 A CA 0.536 52.571 52.037 -0.003 0.000 0.804 173 A CB -0.337 18.668 19.000 0.008 0.000 0.834 173 A HN 0.252 nan 8.150 nan 0.000 0.482 174 N N -2.065 116.620 118.700 -0.024 0.000 2.721 174 N HA -0.245 4.497 4.740 0.003 0.000 0.249 174 N C 0.759 176.269 175.510 0.000 0.000 1.072 174 N CA 1.103 54.135 53.050 -0.030 0.000 0.710 174 N CB -1.459 37.023 38.487 -0.009 0.000 0.993 174 N HN 0.575 nan 8.380 nan 0.000 0.547 175 A N -0.913 121.912 122.820 0.008 0.000 2.019 175 A HA -0.042 4.279 4.320 0.003 0.000 0.219 175 A C 1.978 179.591 177.584 0.050 0.000 1.164 175 A CA 1.347 53.410 52.037 0.043 0.000 0.644 175 A CB -0.595 18.465 19.000 0.101 0.000 0.805 175 A HN 0.461 nan 8.150 nan 0.000 0.449 176 F N -0.299 119.594 119.950 -0.095 0.000 2.146 176 F HA -0.142 4.388 4.527 0.004 0.000 0.298 176 F C 2.345 178.136 175.800 -0.015 0.000 1.096 176 F CA 1.711 59.674 58.000 -0.061 0.000 1.275 176 F CB 0.131 39.017 39.000 -0.190 0.000 1.008 176 F HN 0.066 nan 8.300 nan 0.000 0.480 177 V N -0.484 119.534 119.914 0.174 0.000 2.379 177 V HA -0.183 3.939 4.120 0.003 0.000 0.245 177 V C 2.001 178.127 176.094 0.053 0.000 1.044 177 V CA 1.675 64.039 62.300 0.107 0.000 1.036 177 V CB -0.381 31.509 31.823 0.112 0.000 0.664 177 V HN 0.233 nan 8.190 nan 0.000 0.453 178 E N -0.265 119.964 120.200 0.049 0.000 2.318 178 E HA 0.020 4.371 4.350 0.003 0.000 0.193 178 E C 2.161 178.775 176.600 0.024 0.000 0.998 178 E CA 0.606 57.025 56.400 0.033 0.000 0.859 178 E CB 0.256 29.974 29.700 0.030 0.000 0.812 178 E HN 0.591 nan 8.360 nan 0.000 0.492 179 R N -0.608 119.908 120.500 0.026 0.000 2.306 179 R HA 0.170 4.512 4.340 0.003 0.000 0.183 179 R C 2.351 178.669 176.300 0.030 0.000 0.937 179 R CA 0.260 56.374 56.100 0.023 0.000 1.118 179 R CB -0.056 30.255 30.300 0.018 0.000 1.224 179 R HN -0.115 nan 8.270 nan 0.000 0.597 180 V N 2.444 122.363 119.914 0.007 0.000 2.343 180 V HA -0.218 3.904 4.120 0.003 0.000 0.247 180 V C 2.243 178.433 176.094 0.160 0.000 1.051 180 V CA 1.672 63.988 62.300 0.026 0.000 1.036 180 V CB -0.434 31.218 31.823 -0.285 0.000 0.654 180 V HN 0.179 nan 8.190 nan 0.000 0.451 181 L N 1.575 122.838 121.223 0.066 0.000 1.961 181 L HA -0.039 4.303 4.340 0.003 0.000 0.210 181 L C -0.138 176.658 176.870 -0.123 0.000 1.072 181 L CA 2.519 57.244 54.840 -0.192 0.000 0.749 181 L CB -1.929 39.895 42.059 -0.391 0.000 0.889 181 L HN 0.259 nan 8.230 nan 0.000 0.432 182 P HA -0.078 nan 4.420 nan 0.000 0.220 182 P C 1.657 178.989 177.300 0.053 0.000 1.148 182 P CA 1.756 64.845 63.100 -0.019 0.000 0.803 182 P CB -0.527 31.169 31.700 -0.006 0.000 0.782 183 G N -0.035 108.820 108.800 0.091 0.000 2.462 183 G HA2 -0.174 3.787 3.960 0.003 0.000 0.220 183 G HA3 -0.174 3.787 3.960 0.003 0.000 0.220 183 G C 1.456 176.472 174.900 0.193 0.000 1.121 183 G CA 0.864 46.045 45.100 0.135 0.000 0.758 183 G HN 0.448 nan 8.290 nan 0.000 0.559 184 G N -0.375 108.598 108.800 0.288 0.000 3.434 184 G HA2 0.467 4.429 3.960 0.003 0.000 0.258 184 G HA3 0.467 4.429 3.960 0.003 0.000 0.258 184 G C 0.014 175.097 174.900 0.305 0.000 1.128 184 G CA -0.420 44.899 45.100 0.365 0.000 0.792 184 G HN 0.341 nan 8.290 nan 0.000 0.539 185 I N 0.453 121.129 120.570 0.176 0.000 2.436 185 I HA 0.191 4.363 4.170 0.003 0.000 0.289 185 I C 1.203 177.347 176.117 0.046 0.000 1.010 185 I CA -0.821 60.535 61.300 0.094 0.000 1.098 185 I CB 2.381 40.406 38.000 0.042 0.000 1.266 185 I HN -0.185 nan 8.210 nan 0.000 0.434 186 V N 5.013 124.938 119.914 0.019 0.000 2.270 186 V HA -0.141 3.981 4.120 0.003 0.000 0.245 186 V C 1.483 177.571 176.094 -0.010 0.000 1.043 186 V CA 1.384 63.685 62.300 0.001 0.000 1.014 186 V CB -0.703 31.115 31.823 -0.010 0.000 0.645 186 V HN 0.832 nan 8.190 nan 0.000 0.447 187 R N 1.926 122.411 120.500 -0.026 0.000 2.707 187 R HA 0.192 4.534 4.340 0.003 0.000 0.270 187 R C 0.121 176.417 176.300 -0.006 0.000 1.083 187 R CA -0.483 55.604 56.100 -0.022 0.000 1.182 187 R CB 0.525 30.802 30.300 -0.037 0.000 1.084 187 R HN 0.227 nan 8.270 nan 0.000 0.528 188 K N 2.604 123.003 120.400 -0.002 0.000 2.248 188 K HA 0.204 4.526 4.320 0.003 0.000 0.281 188 K C -0.403 176.204 176.600 0.013 0.000 1.054 188 K CA -0.501 55.791 56.287 0.007 0.000 0.903 188 K CB 0.724 33.229 32.500 0.008 0.000 1.077 188 K HN 0.508 nan 8.250 nan 0.000 0.474 189 L N 3.282 124.520 121.223 0.024 0.000 2.456 189 L HA 0.144 4.486 4.340 0.003 0.000 0.272 189 L C 1.188 178.082 176.870 0.040 0.000 1.189 189 L CA -0.294 54.571 54.840 0.042 0.000 0.846 189 L CB 0.525 42.632 42.059 0.081 0.000 1.111 189 L HN 0.823 nan 8.230 nan 0.000 0.475 190 G N 0.916 109.740 108.800 0.038 0.000 2.544 190 G HA2 -0.002 3.960 3.960 0.003 0.000 0.242 190 G HA3 -0.002 3.960 3.960 0.003 0.000 0.242 190 G C 0.436 175.362 174.900 0.043 0.000 1.247 190 G CA -0.438 44.681 45.100 0.033 0.000 0.840 190 G HN 0.762 nan 8.290 nan 0.000 0.578 191 D N 0.133 120.551 120.400 0.031 0.000 2.133 191 D HA -0.159 4.483 4.640 0.003 0.000 0.195 191 D C 2.474 178.790 176.300 0.028 0.000 0.997 191 D CA 1.585 55.602 54.000 0.029 0.000 0.840 191 D CB 0.101 40.911 40.800 0.017 0.000 0.947 191 D HN 0.699 nan 8.370 nan 0.000 0.452 192 E N 1.262 121.475 120.200 0.022 0.000 2.268 192 E HA -0.184 4.168 4.350 0.003 0.000 0.195 192 E C 1.423 178.042 176.600 0.031 0.000 0.995 192 E CA 0.936 57.343 56.400 0.012 0.000 0.836 192 E CB -0.384 29.321 29.700 0.009 0.000 0.763 192 E HN 0.420 nan 8.360 nan 0.000 0.491 193 E N -0.121 120.120 120.200 0.070 0.000 2.170 193 E HA -0.037 4.314 4.350 0.003 0.000 0.191 193 E C 1.937 178.670 176.600 0.220 0.000 0.981 193 E CA 0.927 57.413 56.400 0.144 0.000 0.830 193 E CB -0.128 29.639 29.700 0.112 0.000 0.775 193 E HN 0.163 nan 8.360 nan 0.000 0.470 194 M N 0.966 120.667 119.600 0.169 0.000 2.288 194 M HA 0.061 4.543 4.480 0.003 0.000 0.266 194 M C 2.026 178.402 176.300 0.128 0.000 1.072 194 M CA 1.124 56.560 55.300 0.228 0.000 1.132 194 M CB -0.048 32.637 32.600 0.142 0.000 1.386 194 M HN 0.045 nan 8.290 nan 0.000 0.432 195 A N 0.817 123.646 122.820 0.016 0.000 1.908 195 A HA -0.057 4.265 4.320 0.003 0.000 0.218 195 A C -0.412 177.091 177.584 -0.134 0.000 1.181 195 A CA 1.575 53.588 52.037 -0.039 0.000 0.627 195 A CB -2.239 16.733 19.000 -0.048 0.000 0.818 195 A HN 0.483 nan 8.150 nan 0.000 0.445 196 P HA -0.081 nan 4.420 nan 0.000 0.230 196 P C 0.470 177.480 177.300 -0.484 0.000 1.158 196 P CA 0.743 63.514 63.100 -0.548 0.000 0.769 196 P CB -0.156 30.926 31.700 -1.030 0.000 0.807 197 Y N -0.336 119.846 120.300 -0.197 0.000 2.395 197 Y HA 0.024 4.574 4.550 0.000 0.000 0.293 197 Y C 2.370 178.288 175.900 0.030 0.000 1.123 197 Y CA 0.894 58.975 58.100 -0.030 0.000 1.227 197 Y CB -0.406 38.082 38.460 0.046 0.000 1.012 197 Y HN -0.105 nan 8.280 nan 0.000 0.552 198 R N -0.796 119.786 120.500 0.135 0.000 2.100 198 R HA -0.056 4.286 4.340 0.003 0.000 0.220 198 R C 2.235 178.546 176.300 0.018 0.000 1.091 198 R CA 1.576 57.745 56.100 0.115 0.000 0.986 198 R CB -0.637 29.707 30.300 0.072 0.000 0.888 198 R HN 0.380 nan 8.270 nan 0.000 0.444 199 T N -0.624 113.884 114.554 -0.078 0.000 2.881 199 T HA -0.017 4.335 4.350 0.003 0.000 0.270 199 T C -1.057 173.516 174.700 -0.211 0.000 1.068 199 T CA 0.481 62.507 62.100 -0.122 0.000 1.131 199 T CB -1.063 67.724 68.868 -0.135 0.000 0.871 199 T HN 0.107 nan 8.240 nan 0.000 0.479 200 P HA 0.093 nan 4.420 nan 0.000 0.228 200 P C -0.168 176.696 177.300 -0.727 0.000 1.151 200 P CA 0.636 63.324 63.100 -0.687 0.000 0.770 200 P CB -0.188 30.816 31.700 -1.160 0.000 0.786 201 F N -0.913 118.990 119.950 -0.079 0.000 2.577 201 F HA 0.308 4.835 4.527 0.000 0.000 0.342 201 F C -1.628 174.131 175.800 -0.068 0.000 1.479 201 F CA -2.528 55.414 58.000 -0.095 0.000 1.110 201 F CB 0.567 39.510 39.000 -0.095 0.000 1.306 201 F HN -0.059 nan 8.300 nan 0.000 0.554 202 P HA -0.009 nan 4.420 nan 0.000 0.229 202 P C 0.402 177.719 177.300 0.028 0.000 1.160 202 P CA 0.982 64.101 63.100 0.032 0.000 0.777 202 P CB 0.341 32.039 31.700 -0.004 0.000 0.814 203 T N -5.925 108.648 114.554 0.030 0.000 2.916 203 T HA 0.457 4.809 4.350 0.003 0.000 0.292 203 T C -2.434 172.262 174.700 -0.006 0.000 1.055 203 T CA -2.328 59.776 62.100 0.007 0.000 1.009 203 T CB 2.053 70.920 68.868 -0.002 0.000 1.118 203 T HN -0.365 nan 8.240 nan 0.000 0.497 204 P HA -0.145 nan 4.420 nan 0.000 0.216 204 P C 1.400 178.664 177.300 -0.060 0.000 1.157 204 P CA 1.230 64.303 63.100 -0.044 0.000 0.880 204 P CB 0.158 31.838 31.700 -0.033 0.000 0.791 205 E N -0.302 119.873 120.200 -0.042 0.000 2.150 205 E HA -0.143 4.209 4.350 0.003 0.000 0.193 205 E C 1.946 178.507 176.600 -0.065 0.000 0.985 205 E CA 1.505 57.876 56.400 -0.047 0.000 0.814 205 E CB -0.803 28.882 29.700 -0.025 0.000 0.752 205 E HN 0.197 nan 8.360 nan 0.000 0.466 206 S N -0.255 115.421 115.700 -0.039 0.000 2.442 206 S HA -0.139 4.332 4.470 0.003 0.000 0.236 206 S C 1.684 176.254 174.600 -0.049 0.000 1.007 206 S CA 0.709 58.901 58.200 -0.014 0.000 0.965 206 S CB -0.257 62.978 63.200 0.058 0.000 0.773 206 S HN 0.222 nan 8.310 nan 0.000 0.504 207 R N 0.600 121.001 120.500 -0.164 0.000 2.310 207 R HA 0.308 4.650 4.340 0.003 0.000 0.202 207 R C 2.284 178.337 176.300 -0.412 0.000 0.933 207 R CA -0.070 55.780 56.100 -0.417 0.000 1.054 207 R CB -0.100 29.978 30.300 -0.369 0.000 0.985 207 R HN 0.382 nan 8.270 nan 0.000 0.489 208 R N 0.738 121.050 120.500 -0.314 0.000 2.103 208 R HA -0.123 4.219 4.340 0.003 0.000 0.242 208 R C -0.834 175.240 176.300 -0.377 0.000 1.142 208 R CA 1.485 57.422 56.100 -0.272 0.000 0.960 208 R CB -1.116 29.091 30.300 -0.156 0.000 0.858 208 R HN 0.204 nan 8.270 nan 0.000 0.439 209 P HA -0.056 nan 4.420 nan 0.000 0.221 209 P C 1.364 178.441 177.300 -0.371 0.000 1.150 209 P CA 0.863 63.572 63.100 -0.651 0.000 0.800 209 P CB 0.042 31.093 31.700 -1.082 0.000 0.787 210 V N -0.440 119.186 119.914 -0.481 0.000 2.453 210 V HA -0.167 3.955 4.120 0.003 0.000 0.247 210 V C 2.290 178.189 176.094 -0.324 0.000 1.048 210 V CA 1.320 63.385 62.300 -0.393 0.000 1.049 210 V CB -1.121 30.300 31.823 -0.669 0.000 0.672 210 V HN 0.067 nan 8.190 nan 0.000 0.457 211 L N 0.961 122.017 121.223 -0.279 0.000 2.156 211 L HA 0.114 4.456 4.340 0.003 0.000 0.208 211 L C 2.408 179.232 176.870 -0.077 0.000 1.095 211 L CA 2.038 56.770 54.840 -0.181 0.000 0.770 211 L CB -0.867 41.098 42.059 -0.156 0.000 0.914 211 L HN 0.178 nan 8.230 nan 0.000 0.439 212 A N -0.720 122.035 122.820 -0.108 0.000 1.902 212 A HA -0.200 4.122 4.320 0.003 0.000 0.217 212 A C 2.097 179.664 177.584 -0.029 0.000 1.181 212 A CA 1.818 53.808 52.037 -0.078 0.000 0.623 212 A CB -1.015 17.908 19.000 -0.129 0.000 0.818 212 A HN 0.425 nan 8.150 nan 0.000 0.443 213 F N 0.623 120.516 119.950 -0.095 0.000 2.069 213 F HA -0.074 4.455 4.527 0.003 0.000 0.298 213 F C -0.158 175.744 175.800 0.170 0.000 1.113 213 F CA 1.617 59.493 58.000 -0.206 0.000 1.214 213 F CB -1.475 37.331 39.000 -0.324 0.000 0.978 213 F HN 0.214 nan 8.300 nan 0.000 0.474 214 P HA -0.178 nan 4.420 nan 0.000 0.218 214 P C 1.267 178.856 177.300 0.481 0.000 1.148 214 P CA 1.671 65.167 63.100 0.659 0.000 0.822 214 P CB -0.223 31.896 31.700 0.698 0.000 0.784 215 R N -0.343 120.354 120.500 0.328 0.000 2.280 215 R HA -0.022 4.320 4.340 0.003 0.000 0.207 215 R C 1.845 178.284 176.300 0.231 0.000 1.043 215 R CA 0.650 56.897 56.100 0.244 0.000 1.006 215 R CB -0.198 30.200 30.300 0.163 0.000 0.885 215 R HN 0.225 nan 8.270 nan 0.000 0.467 216 E N 0.360 120.726 120.200 0.277 0.000 2.447 216 E HA 0.056 4.408 4.350 0.003 0.000 0.195 216 E C 0.221 177.110 176.600 0.483 0.000 1.028 216 E CA 0.068 56.634 56.400 0.277 0.000 0.876 216 E CB 0.288 30.022 29.700 0.056 0.000 0.885 216 E HN 0.286 nan 8.360 nan 0.000 0.500 217 L N 4.083 125.642 121.223 0.559 0.000 2.525 217 L HA 0.016 4.358 4.340 0.003 0.000 0.278 217 L C -1.872 175.086 176.870 0.147 0.000 1.218 217 L CA -1.014 54.044 54.840 0.364 0.000 0.878 217 L CB -0.007 42.177 42.059 0.208 0.000 1.127 217 L HN -0.183 nan 8.230 nan 0.000 0.492 218 P HA 0.234 nan 4.420 nan 0.000 0.260 218 P C -0.730 176.636 177.300 0.110 0.000 1.651 218 P CA 0.222 63.376 63.100 0.089 0.000 1.139 218 P CB 0.016 31.608 31.700 -0.181 0.000 1.756 219 I N 1.844 122.454 120.570 0.067 0.000 2.447 219 I HA 0.423 4.594 4.170 0.003 0.000 0.287 219 I C 0.594 176.622 176.117 -0.147 0.000 1.023 219 I CA -1.004 60.192 61.300 -0.172 0.000 1.083 219 I CB 1.901 39.502 38.000 -0.664 0.000 1.245 219 I HN 0.226 nan 8.210 nan 0.000 0.434 220 A N 4.657 127.396 122.820 -0.136 0.000 2.783 220 A HA -0.089 4.232 4.320 0.003 0.000 0.292 220 A C 1.435 178.837 177.584 -0.303 0.000 1.495 220 A CA 1.109 53.034 52.037 -0.186 0.000 0.787 220 A CB -1.899 17.035 19.000 -0.110 0.000 1.017 220 A HN 1.975 nan 8.150 nan 0.000 0.516 221 G N -2.191 106.210 108.800 -0.667 0.000 2.179 221 G HA2 -0.036 3.925 3.960 0.003 0.000 0.260 221 G HA3 -0.036 3.925 3.960 0.003 0.000 0.260 221 G C -0.168 174.600 174.900 -0.220 0.000 0.977 221 G CA 1.277 45.928 45.100 -0.749 0.000 0.641 221 G HN 2.158 nan 8.290 nan 0.000 0.533 222 E N 1.005 121.174 120.200 -0.053 0.000 2.234 222 E HA 0.643 4.995 4.350 0.003 0.000 0.266 222 E C -2.553 174.123 176.600 0.127 0.000 0.877 222 E CA -2.422 54.010 56.400 0.054 0.000 0.758 222 E CB 2.370 32.097 29.700 0.046 0.000 1.170 222 E HN 0.096 nan 8.360 nan 0.000 0.415 223 P HA 0.116 nan 4.420 nan 0.000 0.275 223 P C -0.140 177.273 177.300 0.189 0.000 1.228 223 P CA -0.058 63.136 63.100 0.158 0.000 0.786 223 P CB 1.526 33.329 31.700 0.173 0.000 0.927 224 A N 3.419 126.332 122.820 0.155 0.000 1.902 224 A HA -0.204 4.118 4.320 0.003 0.000 0.217 224 A C 1.701 179.426 177.584 0.236 0.000 1.181 224 A CA 2.031 54.162 52.037 0.158 0.000 0.623 224 A CB -1.306 17.755 19.000 0.100 0.000 0.818 224 A HN 0.620 nan 8.150 nan 0.000 0.443 225 D N 0.181 120.740 120.400 0.266 0.000 2.097 225 D HA -0.129 4.513 4.640 0.003 0.000 0.195 225 D C 1.713 178.305 176.300 0.485 0.000 0.989 225 D CA 1.701 55.922 54.000 0.368 0.000 0.827 225 D CB -1.116 39.931 40.800 0.411 0.000 0.966 225 D HN 0.231 nan 8.370 nan 0.000 0.456 226 V N -0.170 119.969 119.914 0.376 0.000 2.358 226 V HA -0.245 3.877 4.120 0.003 0.000 0.246 226 V C 2.387 178.568 176.094 0.145 0.000 1.047 226 V CA 1.513 63.910 62.300 0.162 0.000 1.035 226 V CB -0.945 30.901 31.823 0.038 0.000 0.658 226 V HN 0.124 nan 8.190 nan 0.000 0.452 227 Y N 1.027 121.382 120.300 0.091 0.000 2.128 227 Y HA -0.311 4.241 4.550 0.003 0.000 0.284 227 Y C 2.760 178.714 175.900 0.090 0.000 1.154 227 Y CA 2.457 60.592 58.100 0.059 0.000 1.149 227 Y CB -0.069 38.418 38.460 0.044 0.000 0.976 227 Y HN 0.369 nan 8.280 nan 0.000 0.505 228 E N -0.184 120.214 120.200 0.329 0.000 2.031 228 E HA -0.262 4.090 4.350 0.003 0.000 0.193 228 E C 2.297 179.029 176.600 0.220 0.000 0.994 228 E CA 1.237 57.791 56.400 0.257 0.000 0.800 228 E CB -0.393 29.448 29.700 0.235 0.000 0.752 228 E HN 0.507 nan 8.360 nan 0.000 0.447 229 A N 1.160 124.147 122.820 0.279 0.000 1.908 229 A HA -0.175 4.146 4.320 0.003 0.000 0.218 229 A C 2.246 179.975 177.584 0.242 0.000 1.181 229 A CA 1.542 53.776 52.037 0.328 0.000 0.627 229 A CB -0.689 18.592 19.000 0.467 0.000 0.818 229 A HN 0.365 nan 8.150 nan 0.000 0.445 230 L N -1.337 119.950 121.223 0.106 0.000 2.240 230 L HA -0.141 4.200 4.340 0.003 0.000 0.211 230 L C 2.761 179.691 176.870 0.100 0.000 1.106 230 L CA 0.872 55.768 54.840 0.092 0.000 0.793 230 L CB -0.604 41.431 42.059 -0.041 0.000 0.927 230 L HN 0.490 nan 8.230 nan 0.000 0.446 231 Q N -0.384 119.420 119.800 0.007 0.000 2.061 231 Q HA -0.227 4.114 4.340 0.003 0.000 0.204 231 Q C 2.517 178.583 176.000 0.109 0.000 0.984 231 Q CA 2.048 57.871 55.803 0.034 0.000 0.846 231 Q CB -0.141 28.630 28.738 0.055 0.000 0.902 231 Q HN 0.369 nan 8.270 nan 0.000 0.421 232 S N -0.055 115.725 115.700 0.133 0.000 2.368 232 S HA -0.147 4.324 4.470 0.003 0.000 0.225 232 S C 1.979 176.655 174.600 0.127 0.000 1.030 232 S CA 1.105 59.385 58.200 0.133 0.000 0.999 232 S CB -0.192 63.106 63.200 0.163 0.000 0.844 232 S HN 0.445 nan 8.310 nan 0.000 0.459 233 A N 0.897 123.821 122.820 0.174 0.000 1.933 233 A HA -0.106 4.215 4.320 0.003 0.000 0.218 233 A C 2.069 179.623 177.584 -0.050 0.000 1.175 233 A CA 1.439 53.558 52.037 0.137 0.000 0.628 233 A CB -1.035 18.131 19.000 0.277 0.000 0.814 233 A HN 0.749 nan 8.150 nan 0.000 0.444 234 H N -0.781 118.258 119.070 -0.052 0.000 2.428 234 H HA 0.029 4.586 4.556 0.002 0.000 0.296 234 H C 2.517 177.783 175.328 -0.103 0.000 1.062 234 H CA 1.148 57.112 56.048 -0.140 0.000 1.350 234 H CB -0.049 29.663 29.762 -0.084 0.000 1.403 234 H HN 0.544 nan 8.280 nan 0.000 0.533 235 A N 1.109 123.954 122.820 0.043 0.000 1.902 235 A HA -0.103 4.218 4.320 0.003 0.000 0.217 235 A C 2.677 180.233 177.584 -0.047 0.000 1.181 235 A CA 1.555 53.596 52.037 0.006 0.000 0.623 235 A CB -0.726 18.291 19.000 0.029 0.000 0.818 235 A HN 0.422 nan 8.150 nan 0.000 0.443 236 A N -0.539 122.255 122.820 -0.043 0.000 1.902 236 A HA -0.026 4.295 4.320 0.003 0.000 0.217 236 A C 2.139 179.650 177.584 -0.122 0.000 1.181 236 A CA 1.708 53.714 52.037 -0.050 0.000 0.623 236 A CB -0.651 18.349 19.000 0.000 0.000 0.818 236 A HN 0.678 nan 8.150 nan 0.000 0.443 237 L N -0.088 121.012 121.223 -0.205 0.000 2.012 237 L HA -0.111 4.230 4.340 0.003 0.000 0.210 237 L C 2.673 179.344 176.870 -0.332 0.000 1.073 237 L CA 2.292 56.933 54.840 -0.332 0.000 0.748 237 L CB -0.743 40.937 42.059 -0.631 0.000 0.891 237 L HN 0.346 nan 8.230 nan 0.000 0.431 238 A N -0.783 121.875 122.820 -0.270 0.000 1.978 238 A HA -0.074 4.248 4.320 0.003 0.000 0.220 238 A C 2.289 179.744 177.584 -0.214 0.000 1.170 238 A CA 1.764 53.648 52.037 -0.254 0.000 0.636 238 A CB -0.959 17.938 19.000 -0.171 0.000 0.810 238 A HN 0.578 nan 8.150 nan 0.000 0.448 239 A N -0.112 122.602 122.820 -0.176 0.000 2.195 239 A HA 0.358 4.679 4.320 0.003 0.000 0.210 239 A C 1.411 178.886 177.584 -0.182 0.000 1.165 239 A CA 0.724 52.673 52.037 -0.147 0.000 0.806 239 A CB -0.627 18.316 19.000 -0.095 0.000 0.847 239 A HN 0.780 nan 8.150 nan 0.000 0.482 240 S N 0.412 115.951 115.700 -0.268 0.000 2.568 240 S HA 0.254 4.726 4.470 0.003 0.000 0.282 240 S C 0.884 175.231 174.600 -0.422 0.000 1.338 240 S CA 0.292 58.258 58.200 -0.390 0.000 1.045 240 S CB 1.120 63.881 63.200 -0.730 0.000 0.873 240 S HN 0.744 nan 8.310 nan 0.000 0.516 241 S N 0.379 115.876 115.700 -0.339 0.000 2.523 241 S HA 0.166 4.638 4.470 0.003 0.000 0.217 241 S C 0.284 174.794 174.600 -0.150 0.000 0.996 241 S CA -0.666 57.413 58.200 -0.201 0.000 0.921 241 S CB -0.749 62.398 63.200 -0.088 0.000 0.829 241 S HN 0.853 nan 8.310 nan 0.000 0.495 242 Y N 1.583 121.880 120.300 -0.005 0.000 2.457 242 Y HA 0.648 5.199 4.550 0.002 0.000 0.341 242 Y C -3.017 172.930 175.900 0.079 0.000 1.240 242 Y CA -3.412 54.696 58.100 0.013 0.000 1.437 242 Y CB -1.222 37.238 38.460 -0.000 0.000 1.328 242 Y HN -0.084 nan 8.280 nan 0.000 0.588 243 P HA 0.196 nan 4.420 nan 0.000 0.268 243 P C -1.191 176.512 177.300 0.671 0.000 1.205 243 P CA -0.196 63.142 63.100 0.396 0.000 0.771 243 P CB 0.633 32.514 31.700 0.302 0.000 0.858 244 K N 1.809 122.536 120.400 0.545 0.000 2.426 244 K HA 0.681 5.003 4.320 0.003 0.000 0.251 244 K C -1.404 175.259 176.600 0.106 0.000 0.941 244 K CA -0.928 55.634 56.287 0.459 0.000 0.808 244 K CB 1.946 34.674 32.500 0.380 0.000 1.265 244 K HN 0.182 nan 8.250 nan 0.000 0.432 245 L N 3.071 124.174 121.223 -0.200 0.000 2.406 245 L HA 0.402 4.744 4.340 0.003 0.000 0.270 245 L C -1.863 174.651 176.870 -0.593 0.000 0.982 245 L CA -0.780 53.672 54.840 -0.645 0.000 0.843 245 L CB 1.548 42.786 42.059 -1.368 0.000 1.225 245 L HN 0.533 nan 8.230 nan 0.000 0.412 246 L N 5.219 126.048 121.223 -0.657 0.000 2.287 246 L HA 0.634 4.976 4.340 0.003 0.000 0.287 246 L C -1.232 175.271 176.870 -0.612 0.000 1.022 246 L CA 0.204 54.579 54.840 -0.776 0.000 0.814 246 L CB 0.764 42.448 42.059 -0.626 0.000 1.217 246 L HN 0.386 nan 8.230 nan 0.000 0.420 247 F N 2.873 122.649 119.950 -0.291 0.000 2.397 247 F HA 0.652 5.182 4.527 0.005 0.000 0.331 247 F C 0.782 176.494 175.800 -0.146 0.000 1.090 247 F CA -0.278 57.613 58.000 -0.181 0.000 1.065 247 F CB 1.972 40.895 39.000 -0.129 0.000 1.184 247 F HN 0.482 nan 8.300 nan 0.000 0.499 248 T N 1.166 115.747 114.554 0.044 0.000 2.912 248 T HA 0.717 5.068 4.350 0.003 0.000 0.299 248 T C -0.292 174.380 174.700 -0.047 0.000 1.052 248 T CA -0.540 61.554 62.100 -0.010 0.000 0.996 248 T CB 1.179 70.031 68.868 -0.027 0.000 1.070 248 T HN 0.848 nan 8.240 nan 0.000 0.465 249 G N 1.829 110.597 108.800 -0.053 0.000 2.552 249 G HA2 0.665 4.626 3.960 0.003 0.000 0.324 249 G HA3 0.665 4.626 3.960 0.003 0.000 0.324 249 G C -1.245 173.634 174.900 -0.036 0.000 1.217 249 G CA -0.660 44.406 45.100 -0.057 0.000 0.989 249 G HN 0.705 nan 8.290 nan 0.000 0.490 250 E N 0.529 120.719 120.200 -0.017 0.000 2.155 250 E HA 0.268 4.620 4.350 0.003 0.000 0.264 250 E C -1.763 174.832 176.600 -0.008 0.000 0.886 250 E CA -1.685 54.706 56.400 -0.014 0.000 0.752 250 E CB 3.048 32.743 29.700 -0.009 0.000 1.133 250 E HN 0.268 nan 8.360 nan 0.000 0.414 251 P HA 0.068 nan 4.420 nan 0.000 0.255 251 P C 0.654 177.911 177.300 -0.072 0.000 1.248 251 P CA 0.526 63.601 63.100 -0.041 0.000 0.807 251 P CB 0.553 32.229 31.700 -0.041 0.000 1.150 252 G N 0.354 109.113 108.800 -0.068 0.000 2.601 252 G HA2 -0.072 3.890 3.960 0.003 0.000 0.252 252 G HA3 -0.072 3.890 3.960 0.003 0.000 0.252 252 G C 0.469 175.253 174.900 -0.193 0.000 1.294 252 G CA 0.195 45.230 45.100 -0.109 0.000 0.912 252 G HN 0.518 nan 8.290 nan 0.000 0.574 253 A N -2.806 119.822 122.820 -0.321 0.000 1.713 253 A HA 0.629 4.951 4.320 0.003 0.000 0.164 253 A C 2.110 179.181 177.584 -0.855 0.000 1.618 253 A CA 0.975 52.618 52.037 -0.656 0.000 1.267 253 A CB -0.347 18.441 19.000 -0.352 0.000 1.054 253 A HN 1.113 nan 8.150 nan 0.000 0.713 254 L N 0.706 121.571 121.223 -0.597 0.000 2.291 254 L HA 0.108 4.449 4.340 0.003 0.000 0.214 254 L C -0.376 176.138 176.870 -0.594 0.000 1.120 254 L CA 0.797 55.254 54.840 -0.639 0.000 0.799 254 L CB 0.258 41.995 42.059 -0.537 0.000 0.925 254 L HN 0.180 nan 8.230 nan 0.000 0.446 255 V N -0.162 119.480 119.914 -0.454 0.000 2.447 255 V HA 0.189 4.311 4.120 0.003 0.000 0.292 255 V C 0.091 176.089 176.094 -0.160 0.000 1.021 255 V CA -0.736 61.368 62.300 -0.327 0.000 0.850 255 V CB 1.652 33.279 31.823 -0.328 0.000 1.005 255 V HN 0.219 nan 8.190 nan 0.000 0.426 256 S N 5.019 120.677 115.700 -0.070 0.000 2.601 256 S HA 0.438 4.910 4.470 0.003 0.000 0.271 256 S C -1.770 172.864 174.600 0.057 0.000 1.305 256 S CA -1.104 57.089 58.200 -0.011 0.000 1.022 256 S CB 1.531 64.750 63.200 0.031 0.000 0.940 256 S HN 0.455 nan 8.310 nan 0.000 0.525 257 P HA -0.098 nan 4.420 nan 0.000 0.215 257 P C 0.965 178.293 177.300 0.046 0.000 1.153 257 P CA 1.306 64.420 63.100 0.022 0.000 0.853 257 P CB 0.010 31.713 31.700 0.004 0.000 0.788 258 E N -1.550 118.692 120.200 0.071 0.000 2.072 258 E HA -0.142 4.209 4.350 0.003 0.000 0.191 258 E C 1.741 178.410 176.600 0.116 0.000 0.985 258 E CA 0.831 57.279 56.400 0.080 0.000 0.801 258 E CB -1.142 28.613 29.700 0.091 0.000 0.750 258 E HN 0.217 nan 8.360 nan 0.000 0.452 259 F N 1.218 121.180 119.950 0.021 0.000 2.134 259 F HA -0.120 4.409 4.527 0.002 0.000 0.299 259 F C 2.107 177.955 175.800 0.081 0.000 1.097 259 F CA 1.338 59.354 58.000 0.027 0.000 1.264 259 F CB -0.423 38.555 39.000 -0.036 0.000 1.001 259 F HN 0.022 nan 8.300 nan 0.000 0.479 260 A N -0.038 122.812 122.820 0.050 0.000 1.908 260 A HA -0.259 4.062 4.320 0.003 0.000 0.218 260 A C 2.248 179.822 177.584 -0.018 0.000 1.181 260 A CA 1.877 53.923 52.037 0.016 0.000 0.627 260 A CB -1.042 17.982 19.000 0.040 0.000 0.818 260 A HN 0.603 nan 8.150 nan 0.000 0.445 261 E N -0.293 119.892 120.200 -0.026 0.000 2.047 261 E HA -0.207 4.145 4.350 0.003 0.000 0.191 261 E C 2.259 178.826 176.600 -0.054 0.000 0.987 261 E CA 1.089 57.468 56.400 -0.034 0.000 0.799 261 E CB -0.132 29.556 29.700 -0.020 0.000 0.752 261 E HN 0.606 nan 8.360 nan 0.000 0.449 262 R N -0.524 119.932 120.500 -0.074 0.000 2.075 262 R HA -0.110 4.231 4.340 0.003 0.000 0.232 262 R C 2.361 178.584 176.300 -0.128 0.000 1.126 262 R CA 1.321 57.366 56.100 -0.093 0.000 0.963 262 R CB -0.494 29.758 30.300 -0.081 0.000 0.858 262 R HN 0.230 nan 8.270 nan 0.000 0.435 263 F N 1.614 121.328 119.950 -0.392 0.000 2.069 263 F HA -0.239 4.290 4.527 0.004 0.000 0.298 263 F C 2.403 178.102 175.800 -0.169 0.000 1.113 263 F CA 1.675 59.465 58.000 -0.351 0.000 1.214 263 F CB -0.487 38.219 39.000 -0.490 0.000 0.978 263 F HN 0.005 nan 8.300 nan 0.000 0.474 264 A N 0.204 123.010 122.820 -0.023 0.000 1.908 264 A HA -0.120 4.202 4.320 0.003 0.000 0.218 264 A C 2.366 179.865 177.584 -0.140 0.000 1.181 264 A CA 1.962 53.950 52.037 -0.082 0.000 0.627 264 A CB -1.631 17.340 19.000 -0.049 0.000 0.818 264 A HN 0.511 nan 8.150 nan 0.000 0.445 265 A N 0.155 122.903 122.820 -0.119 0.000 2.019 265 A HA -0.076 4.246 4.320 0.003 0.000 0.219 265 A C 2.437 179.937 177.584 -0.140 0.000 1.164 265 A CA 2.226 54.198 52.037 -0.109 0.000 0.644 265 A CB -0.827 18.124 19.000 -0.081 0.000 0.805 265 A HN 1.047 nan 8.150 nan 0.000 0.449 266 S N -0.809 114.772 115.700 -0.199 0.000 2.461 266 S HA 0.177 4.648 4.470 0.003 0.000 0.228 266 S C 0.778 175.224 174.600 -0.257 0.000 1.005 266 S CA -0.036 58.031 58.200 -0.222 0.000 0.942 266 S CB -0.559 62.484 63.200 -0.261 0.000 0.776 266 S HN 0.390 nan 8.310 nan 0.000 0.514 267 L N 1.507 122.548 121.223 -0.303 0.000 2.468 267 L HA 0.364 4.706 4.340 0.003 0.000 0.254 267 L C 0.246 177.005 176.870 -0.186 0.000 1.171 267 L CA -0.611 54.058 54.840 -0.284 0.000 0.809 267 L CB 0.550 42.421 42.059 -0.313 0.000 1.155 267 L HN 0.043 nan 8.230 nan 0.000 0.473 268 T N 0.922 115.368 114.554 -0.180 0.000 2.806 268 T HA 0.256 4.608 4.350 0.003 0.000 0.290 268 T C 0.224 174.863 174.700 -0.102 0.000 0.966 268 T CA -0.388 61.633 62.100 -0.133 0.000 1.060 268 T CB 0.547 69.328 68.868 -0.144 0.000 0.927 268 T HN 0.539 nan 8.240 nan 0.000 0.485 269 R N -0.408 120.062 120.500 -0.051 0.000 3.422 269 R HA -0.159 4.183 4.340 0.003 0.000 0.267 269 R C -0.457 175.871 176.300 0.048 0.000 1.074 269 R CA 0.012 56.118 56.100 0.010 0.000 0.718 269 R CB -2.173 28.144 30.300 0.028 0.000 1.157 269 R HN 0.581 nan 8.270 nan 0.000 0.440 270 C N 0.878 120.180 119.300 0.003 0.000 2.298 270 C HA 0.757 5.218 4.460 0.003 0.000 0.323 270 C C 0.704 175.672 174.990 -0.037 0.000 1.284 270 C CA -0.102 58.921 59.018 0.009 0.000 1.577 270 C CB 0.550 28.282 27.740 -0.013 0.000 2.249 270 C HN 0.547 nan 8.230 nan 0.000 0.497 271 A N 5.246 128.024 122.820 -0.071 0.000 2.303 271 A HA 0.759 5.080 4.320 0.003 0.000 0.317 271 A C -0.936 176.510 177.584 -0.231 0.000 1.149 271 A CA -0.500 51.457 52.037 -0.132 0.000 0.822 271 A CB 0.785 19.705 19.000 -0.133 0.000 1.131 271 A HN 0.999 nan 8.150 nan 0.000 0.493 272 L N 2.992 124.094 121.223 -0.203 0.000 2.313 272 L HA 0.604 4.946 4.340 0.003 0.000 0.283 272 L C -1.196 175.525 176.870 -0.248 0.000 1.013 272 L CA -0.309 54.391 54.840 -0.234 0.000 0.816 272 L CB 1.289 43.264 42.059 -0.141 0.000 1.236 272 L HN 0.515 nan 8.230 nan 0.000 0.419 273 I N 5.346 125.709 120.570 -0.345 0.000 2.382 273 I HA 0.418 4.589 4.170 0.003 0.000 0.286 273 I C 0.011 176.055 176.117 -0.121 0.000 1.002 273 I CA -0.434 60.706 61.300 -0.266 0.000 1.135 273 I CB 1.401 39.127 38.000 -0.458 0.000 1.288 273 I HN 0.613 nan 8.210 nan 0.000 0.448 274 R N 5.733 126.190 120.500 -0.072 0.000 2.221 274 R HA 0.437 4.779 4.340 0.003 0.000 0.327 274 R C 0.747 177.011 176.300 -0.059 0.000 1.033 274 R CA -0.383 55.684 56.100 -0.055 0.000 0.887 274 R CB 1.606 31.877 30.300 -0.048 0.000 1.057 274 R HN 0.578 nan 8.270 nan 0.000 0.455 275 L N 2.010 123.158 121.223 -0.126 0.000 2.513 275 L HA 0.221 4.563 4.340 0.003 0.000 0.222 275 L C 1.202 177.906 176.870 -0.277 0.000 1.096 275 L CA 0.486 55.146 54.840 -0.301 0.000 0.857 275 L CB -0.019 41.624 42.059 -0.693 0.000 1.026 275 L HN 1.031 nan 8.230 nan 0.000 0.469 276 G N 0.329 109.049 108.800 -0.133 0.000 2.508 276 G HA2 -0.187 3.775 3.960 0.003 0.000 0.220 276 G HA3 -0.187 3.775 3.960 0.003 0.000 0.220 276 G C -0.080 174.844 174.900 0.040 0.000 1.287 276 G CA -0.467 44.624 45.100 -0.015 0.000 0.916 276 G HN 0.378 nan 8.290 nan 0.000 0.574 277 A N 0.178 123.071 122.820 0.120 0.000 2.545 277 A HA 0.659 4.981 4.320 0.003 0.000 0.253 277 A C 1.095 178.817 177.584 0.230 0.000 1.074 277 A CA 1.841 53.949 52.037 0.119 0.000 0.760 277 A CB -0.409 18.639 19.000 0.080 0.000 1.005 277 A HN 2.601 nan 8.150 nan 0.000 0.506 278 G N 0.886 109.771 108.800 0.143 0.000 2.547 278 G HA2 0.513 4.475 3.960 0.003 0.000 0.291 278 G HA3 0.513 4.475 3.960 0.003 0.000 0.291 278 G C -0.642 174.295 174.900 0.061 0.000 1.471 278 G CA -0.604 44.593 45.100 0.162 0.000 0.798 278 G HN 0.633 nan 8.290 nan 0.000 0.504 279 L N -1.338 119.919 121.223 0.057 0.000 2.756 279 L HA 0.483 4.824 4.340 0.003 0.000 0.220 279 L C 1.691 178.573 176.870 0.020 0.000 1.797 279 L CA -0.528 54.335 54.840 0.038 0.000 2.814 279 L CB 0.171 42.277 42.059 0.078 0.000 2.634 279 L HN 0.672 nan 8.230 nan 0.000 0.723 280 H N -1.025 117.981 119.070 -0.108 0.000 2.399 280 H HA 0.091 4.647 4.556 0.001 0.000 0.300 280 H C 0.092 175.180 175.328 -0.401 0.000 1.048 280 H CA 0.922 56.782 56.048 -0.315 0.000 1.370 280 H CB 0.189 29.677 29.762 -0.457 0.000 1.428 280 H HN 0.249 nan 8.280 nan 0.000 0.534 281 Y N 1.689 121.944 120.300 -0.076 0.000 2.767 281 Y HA 0.150 4.701 4.550 0.001 0.000 0.354 281 Y C 1.119 176.954 175.900 -0.108 0.000 1.292 281 Y CA -0.243 57.765 58.100 -0.153 0.000 1.749 281 Y CB -0.314 38.093 38.460 -0.088 0.000 1.841 281 Y HN 0.183 nan 8.280 nan 0.000 0.454 282 L N -0.258 120.935 121.223 -0.049 0.000 2.127 282 L HA -0.275 4.066 4.340 0.003 0.000 0.211 282 L C 1.883 178.779 176.870 0.044 0.000 1.089 282 L CA 1.232 56.104 54.840 0.053 0.000 0.757 282 L CB -0.227 41.849 42.059 0.028 0.000 0.899 282 L HN 0.444 nan 8.230 nan 0.000 0.434 283 Q N -0.219 119.551 119.800 -0.049 0.000 2.135 283 Q HA -0.211 4.130 4.340 0.003 0.000 0.204 283 Q C 2.130 178.094 176.000 -0.060 0.000 0.981 283 Q CA 1.349 57.106 55.803 -0.077 0.000 0.856 283 Q CB -0.123 28.480 28.738 -0.225 0.000 0.902 283 Q HN 0.368 nan 8.270 nan 0.000 0.425 284 E N 0.313 120.483 120.200 -0.049 0.000 2.208 284 E HA -0.119 4.233 4.350 0.003 0.000 0.193 284 E C 0.912 177.453 176.600 -0.098 0.000 0.988 284 E CA 0.831 57.200 56.400 -0.052 0.000 0.828 284 E CB 0.075 29.768 29.700 -0.013 0.000 0.763 284 E HN 0.440 nan 8.360 nan 0.000 0.478 285 D N -0.602 119.698 120.400 -0.167 0.000 2.346 285 D HA -0.012 4.630 4.640 0.003 0.000 0.206 285 D C 0.583 176.487 176.300 -0.659 0.000 1.001 285 D CA 0.561 54.314 54.000 -0.412 0.000 0.871 285 D CB 0.340 40.820 40.800 -0.533 0.000 0.943 285 D HN 0.266 nan 8.370 nan 0.000 0.518 286 H N -0.685 118.366 119.070 -0.031 0.000 2.750 286 H HA 0.389 4.951 4.556 0.009 0.000 0.239 286 H C 1.252 176.550 175.328 -0.049 0.000 1.210 286 H CA -0.201 55.825 56.048 -0.036 0.000 0.936 286 H CB 0.646 30.379 29.762 -0.048 0.000 2.074 286 H HN -0.031 nan 8.280 nan 0.000 0.622 287 A N 0.824 123.656 122.820 0.020 0.000 1.883 287 A HA -0.187 4.135 4.320 0.003 0.000 0.217 287 A C 2.028 179.635 177.584 0.038 0.000 1.186 287 A CA 1.840 53.890 52.037 0.022 0.000 0.624 287 A CB -0.068 18.933 19.000 0.001 0.000 0.822 287 A HN 0.291 nan 8.150 nan 0.000 0.444 288 D N -0.134 120.291 120.400 0.040 0.000 2.097 288 D HA -0.067 4.575 4.640 0.003 0.000 0.197 288 D C 2.317 178.656 176.300 0.066 0.000 0.984 288 D CA 1.469 55.498 54.000 0.050 0.000 0.826 288 D CB -0.300 40.526 40.800 0.043 0.000 0.973 288 D HN 0.445 nan 8.370 nan 0.000 0.460 289 A N 1.190 124.059 122.820 0.081 0.000 1.902 289 A HA -0.153 4.169 4.320 0.003 0.000 0.217 289 A C 2.349 179.978 177.584 0.075 0.000 1.181 289 A CA 0.964 53.057 52.037 0.094 0.000 0.623 289 A CB -0.713 18.356 19.000 0.114 0.000 0.818 289 A HN 0.155 nan 8.150 nan 0.000 0.443 290 I N -0.492 120.052 120.570 -0.043 0.000 2.202 290 I HA -0.177 3.994 4.170 0.003 0.000 0.242 290 I C 2.742 178.859 176.117 0.000 0.000 1.091 290 I CA 1.136 62.275 61.300 -0.269 0.000 1.368 290 I CB -0.685 37.056 38.000 -0.431 0.000 1.058 290 I HN 0.395 nan 8.210 nan 0.000 0.410 291 G N 0.800 109.639 108.800 0.065 0.000 2.421 291 G HA2 -0.207 3.754 3.960 0.003 0.000 0.216 291 G HA3 -0.207 3.754 3.960 0.003 0.000 0.216 291 G C 1.777 176.756 174.900 0.133 0.000 1.171 291 G CA 0.382 45.556 45.100 0.123 0.000 0.775 291 G HN 0.147 nan 8.290 nan 0.000 0.543 292 R N 0.854 121.422 120.500 0.114 0.000 2.081 292 R HA 0.005 4.347 4.340 0.003 0.000 0.235 292 R C 2.937 179.324 176.300 0.146 0.000 1.131 292 R CA 1.254 57.422 56.100 0.113 0.000 0.960 292 R CB -1.186 29.170 30.300 0.093 0.000 0.856 292 R HN 0.345 nan 8.270 nan 0.000 0.436 293 S N 0.723 116.535 115.700 0.186 0.000 2.353 293 S HA -0.097 4.375 4.470 0.003 0.000 0.222 293 S C 2.217 176.967 174.600 0.249 0.000 1.035 293 S CA 1.435 59.770 58.200 0.225 0.000 1.025 293 S CB -0.310 63.113 63.200 0.371 0.000 0.902 293 S HN 0.046 nan 8.310 nan 0.000 0.440 294 V N 2.013 122.098 119.914 0.285 0.000 2.343 294 V HA -0.204 3.917 4.120 0.003 0.000 0.247 294 V C 2.645 178.903 176.094 0.273 0.000 1.051 294 V CA 1.714 64.201 62.300 0.311 0.000 1.036 294 V CB -1.234 30.747 31.823 0.263 0.000 0.654 294 V HN 0.541 nan 8.190 nan 0.000 0.451 295 A N 0.491 123.423 122.820 0.186 0.000 1.877 295 A HA -0.111 4.210 4.320 0.003 0.000 0.216 295 A C 2.440 180.089 177.584 0.108 0.000 1.186 295 A CA 2.032 54.141 52.037 0.119 0.000 0.620 295 A CB -1.320 17.742 19.000 0.104 0.000 0.822 295 A HN 0.527 nan 8.150 nan 0.000 0.443 296 G N -1.585 107.299 108.800 0.140 0.000 2.440 296 G HA2 -0.302 3.660 3.960 0.003 0.000 0.218 296 G HA3 -0.302 3.660 3.960 0.003 0.000 0.218 296 G C 1.401 176.395 174.900 0.157 0.000 1.154 296 G CA 1.171 46.346 45.100 0.126 0.000 0.767 296 G HN 0.706 nan 8.290 nan 0.000 0.552 297 W N 1.299 122.589 121.300 -0.017 0.000 2.354 297 W HA -0.032 4.631 4.660 0.005 0.000 0.315 297 W C 2.365 178.834 176.519 -0.082 0.000 1.206 297 W CA 1.519 58.843 57.345 -0.034 0.000 1.290 297 W CB -0.339 29.109 29.460 -0.021 0.000 1.152 297 W HN 0.187 nan 8.180 nan 0.000 0.489 298 I N 0.872 121.327 120.570 -0.192 0.000 2.208 298 I HA -0.330 3.842 4.170 0.003 0.000 0.245 298 I C 2.631 178.599 176.117 -0.249 0.000 1.097 298 I CA 1.600 62.591 61.300 -0.515 0.000 1.363 298 I CB -1.115 36.539 38.000 -0.576 0.000 1.051 298 I HN 0.124 nan 8.210 nan 0.000 0.413 299 A N 0.879 123.633 122.820 -0.109 0.000 1.902 299 A HA -0.139 4.183 4.320 0.003 0.000 0.217 299 A C 2.438 179.991 177.584 -0.052 0.000 1.181 299 A CA 1.974 53.980 52.037 -0.052 0.000 0.623 299 A CB -1.429 17.567 19.000 -0.007 0.000 0.818 299 A HN 0.469 nan 8.150 nan 0.000 0.443 300 G N -0.033 108.736 108.800 -0.052 0.000 2.404 300 G HA2 -0.167 3.795 3.960 0.003 0.000 0.215 300 G HA3 -0.167 3.795 3.960 0.003 0.000 0.215 300 G C 1.541 176.396 174.900 -0.075 0.000 1.174 300 G CA 1.104 46.180 45.100 -0.040 0.000 0.780 300 G HN 0.468 nan 8.290 nan 0.000 0.537 301 I N 0.665 121.142 120.570 -0.155 0.000 2.179 301 I HA -0.119 4.052 4.170 0.003 0.000 0.242 301 I C 2.571 178.642 176.117 -0.078 0.000 1.088 301 I CA 1.063 62.274 61.300 -0.149 0.000 1.357 301 I CB -0.116 37.730 38.000 -0.256 0.000 1.051 301 I HN 0.096 nan 8.210 nan 0.000 0.409 302 E N 0.870 121.031 120.200 -0.065 0.000 2.347 302 E HA -0.095 4.256 4.350 0.003 0.000 0.196 302 E C 2.138 178.723 176.600 -0.026 0.000 1.008 302 E CA 1.003 57.386 56.400 -0.029 0.000 0.852 302 E CB -0.123 29.570 29.700 -0.012 0.000 0.783 302 E HN 0.497 nan 8.360 nan 0.000 0.505 303 A N 0.506 123.308 122.820 -0.030 0.000 2.119 303 A HA 0.002 4.323 4.320 0.003 0.000 0.216 303 A C 2.228 179.801 177.584 -0.019 0.000 1.152 303 A CA 0.707 52.732 52.037 -0.020 0.000 0.708 303 A CB 0.208 19.198 19.000 -0.015 0.000 0.805 303 A HN 0.123 nan 8.150 nan 0.000 0.460 304 V N -1.765 118.134 119.914 -0.024 0.000 3.484 304 V HA 0.256 4.378 4.120 0.003 0.000 0.252 304 V C 0.583 176.663 176.094 -0.024 0.000 1.282 304 V CA 0.705 62.992 62.300 -0.021 0.000 1.104 304 V CB -0.134 31.676 31.823 -0.021 0.000 0.868 304 V HN 0.844 nan 8.190 nan 0.000 0.457 305 R N 0.000 120.482 120.500 -0.030 0.000 2.786 305 R HA 0.000 4.342 4.340 0.003 0.000 0.208 305 R CA 0.000 56.080 56.100 -0.033 0.000 0.921 305 R CB 0.000 30.284 30.300 -0.027 0.000 0.687 305 R HN 0.000 nan 8.270 nan 0.000 0.535