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 3ae2_1_B DATA FIRST_RESID 9 DATA SEQUENCE PRIKKFAIYR WDPDKTGDKP HMQTYEIDLN NCGPMVLDAL IKIKNEIDST DATA SEQUENCE LTFRRSCREG ICGSCAMNIN GGNTLACTRR IDTNLDKVSK IYPLPHMYVI DATA SEQUENCE KDLVPDLSNF YAQYKSIEPY LKKKDESQEG KQQYLQSIEE REKLDGLYEC DATA SEQUENCE ILCACCSTSC PSYWWNGDKY LGPAVLMQAY RWMIDSRDDF TEERLAKLQD DATA SEQUENCE PFSLYRCHTI MNCTGTCPKG LNPGKAIAEI KKMMATYKE 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 9 P HA 0.000 nan 4.420 nan 0.000 0.216 9 P C 0.000 177.308 177.300 0.014 0.000 1.155 9 P CA 0.000 63.108 63.100 0.014 0.000 0.800 9 P CB 0.000 31.707 31.700 0.012 0.000 0.726 10 R N 2.094 122.605 120.500 0.018 0.000 3.189 10 R HA 0.341 4.680 4.340 -0.002 0.000 0.222 10 R C -0.978 175.336 176.300 0.024 0.000 1.735 10 R CA -0.316 55.794 56.100 0.017 0.000 1.129 10 R CB 0.365 30.674 30.300 0.015 0.000 1.549 10 R HN 0.442 nan 8.270 nan 0.000 0.525 11 I N 2.860 123.443 120.570 0.021 0.000 2.496 11 I HA 0.148 4.317 4.170 -0.002 0.000 0.285 11 I C 0.181 176.304 176.117 0.009 0.000 1.080 11 I CA 0.007 61.325 61.300 0.029 0.000 1.404 11 I CB 0.922 38.938 38.000 0.027 0.000 1.403 11 I HN 0.209 nan 8.210 nan 0.000 0.539 12 K N 7.044 127.457 120.400 0.021 0.000 2.324 12 K HA 0.439 4.758 4.320 -0.002 0.000 0.253 12 K C -1.054 175.485 176.600 -0.102 0.000 0.932 12 K CA -0.658 55.584 56.287 -0.076 0.000 0.799 12 K CB 1.295 33.730 32.500 -0.108 0.000 1.154 12 K HN 0.327 nan 8.250 nan 0.000 0.425 13 K N 3.198 123.474 120.400 -0.206 0.000 2.143 13 K HA 0.379 4.698 4.320 -0.002 0.000 0.272 13 K C -0.984 175.395 176.600 -0.368 0.000 1.001 13 K CA -0.506 55.696 56.287 -0.142 0.000 0.915 13 K CB 0.713 33.163 32.500 -0.084 0.000 1.047 13 K HN 0.415 nan 8.250 nan 0.000 0.458 14 F N 0.766 120.740 119.950 0.040 0.000 2.529 14 F HA 0.388 4.914 4.527 -0.002 0.000 0.320 14 F C -0.074 175.742 175.800 0.026 0.000 1.118 14 F CA -0.872 57.154 58.000 0.043 0.000 0.915 14 F CB 1.985 41.031 39.000 0.077 0.000 1.161 14 F HN 0.438 nan 8.300 nan 0.000 0.445 15 A N 5.511 128.414 122.820 0.138 0.000 2.256 15 A HA 0.809 5.128 4.320 -0.002 0.000 0.317 15 A C -0.752 176.823 177.584 -0.014 0.000 1.318 15 A CA -0.414 51.639 52.037 0.027 0.000 0.894 15 A CB 0.004 18.994 19.000 -0.016 0.000 1.165 15 A HN 0.735 nan 8.150 nan 0.000 0.525 16 I N 1.851 122.414 120.570 -0.012 0.000 2.474 16 I HA 0.210 4.379 4.170 -0.002 0.000 0.294 16 I C -0.548 175.504 176.117 -0.109 0.000 1.005 16 I CA -0.848 60.437 61.300 -0.026 0.000 1.113 16 I CB 1.779 39.859 38.000 0.133 0.000 1.289 16 I HN 0.718 nan 8.210 nan 0.000 0.436 17 Y N 6.831 126.952 120.300 -0.298 0.000 2.569 17 Y HA 0.224 4.773 4.550 -0.002 0.000 0.332 17 Y C -0.160 175.683 175.900 -0.095 0.000 1.120 17 Y CA 0.138 58.096 58.100 -0.237 0.000 1.416 17 Y CB 0.189 38.522 38.460 -0.212 0.000 1.210 17 Y HN 0.412 nan 8.280 nan 0.000 0.528 18 R N 5.353 125.569 120.500 -0.472 0.000 2.670 18 R HA 0.343 4.682 4.340 -0.002 0.000 0.289 18 R C -2.006 174.182 176.300 -0.186 0.000 0.965 18 R CA -0.939 54.989 56.100 -0.288 0.000 0.899 18 R CB 1.747 31.800 30.300 -0.412 0.000 1.173 18 R HN 0.909 nan 8.270 nan 0.000 0.456 19 W N 2.233 123.466 121.300 -0.112 0.000 3.775 19 W HA 0.182 4.841 4.660 -0.002 0.000 0.315 19 W C -1.590 174.967 176.519 0.062 0.000 1.169 19 W CA -0.599 56.745 57.345 -0.001 0.000 1.266 19 W CB 1.313 30.780 29.460 0.011 0.000 1.269 19 W HN 0.438 nan 8.180 nan 0.000 0.471 20 D N 7.683 127.754 120.400 -0.548 0.000 2.392 20 D HA 0.401 5.040 4.640 -0.002 0.000 0.228 20 D C -1.185 174.469 176.300 -1.077 0.000 1.074 20 D CA -2.339 51.312 54.000 -0.582 0.000 0.838 20 D CB 2.389 43.026 40.800 -0.273 0.000 1.067 20 D HN 0.132 nan 8.370 nan 0.000 0.511 21 P HA -0.058 nan 4.420 nan 0.000 0.223 21 P C 0.324 177.369 177.300 -0.424 0.000 1.151 21 P CA 0.675 63.170 63.100 -1.008 0.000 0.787 21 P CB 0.578 31.946 31.700 -0.553 0.000 0.788 22 D N -0.330 119.881 120.400 -0.317 0.000 2.347 22 D HA 0.023 4.662 4.640 -0.002 0.000 0.213 22 D C 0.680 176.894 176.300 -0.143 0.000 0.985 22 D CA 0.558 54.455 54.000 -0.172 0.000 0.879 22 D CB 0.285 41.010 40.800 -0.126 0.000 0.919 22 D HN 0.278 nan 8.370 nan 0.000 0.526 23 K N 1.149 121.437 120.400 -0.186 0.000 2.205 23 K HA 0.181 4.500 4.320 -0.002 0.000 0.279 23 K C -0.207 176.343 176.600 -0.085 0.000 1.027 23 K CA -0.145 56.067 56.287 -0.124 0.000 0.932 23 K CB 1.157 33.579 32.500 -0.130 0.000 1.032 23 K HN -0.175 nan 8.250 nan 0.000 0.466 24 T N 1.896 116.423 114.554 -0.045 0.000 2.765 24 T HA 0.080 4.430 4.350 -0.002 0.000 0.284 24 T C 0.916 175.620 174.700 0.006 0.000 0.946 24 T CA 0.499 62.591 62.100 -0.013 0.000 1.185 24 T CB 0.209 69.071 68.868 -0.009 0.000 0.887 24 T HN 0.864 nan 8.240 nan 0.000 0.532 25 G N 3.442 112.267 108.800 0.042 0.000 2.356 25 G HA2 -0.239 3.720 3.960 -0.002 0.000 0.296 25 G HA3 -0.239 3.720 3.960 -0.002 0.000 0.296 25 G C -0.165 174.786 174.900 0.086 0.000 1.022 25 G CA 0.024 45.171 45.100 0.077 0.000 0.961 25 G HN 0.854 nan 8.290 nan 0.000 0.510 26 D N 0.183 120.642 120.400 0.099 0.000 2.304 26 D HA 0.515 5.154 4.640 -0.002 0.000 0.250 26 D C 0.669 177.184 176.300 0.359 0.000 1.107 26 D CA -0.203 53.865 54.000 0.113 0.000 0.885 26 D CB 0.538 41.324 40.800 -0.023 0.000 1.192 26 D HN 0.597 nan 8.370 nan 0.000 0.436 27 K N 2.570 123.123 120.400 0.255 0.000 2.281 27 K HA 0.650 4.969 4.320 -0.002 0.000 0.242 27 K C -2.765 174.000 176.600 0.274 0.000 0.971 27 K CA -1.938 54.500 56.287 0.252 0.000 0.834 27 K CB 1.550 34.111 32.500 0.101 0.000 1.181 27 K HN 0.092 nan 8.250 nan 0.000 0.435 28 P HA -0.010 nan 4.420 nan 0.000 0.264 28 P C -1.227 176.104 177.300 0.052 0.000 1.193 28 P CA 0.402 63.496 63.100 -0.010 0.000 0.763 28 P CB 0.224 31.833 31.700 -0.152 0.000 0.810 29 H N 1.725 120.664 119.070 -0.218 0.000 2.977 29 H HA 0.529 5.084 4.556 -0.001 0.000 0.350 29 H C -1.069 174.152 175.328 -0.177 0.000 1.238 29 H CA -1.107 54.860 56.048 -0.135 0.000 1.124 29 H CB 0.627 30.351 29.762 -0.063 0.000 1.866 29 H HN 0.099 nan 8.280 nan 0.000 0.550 30 M N 1.357 120.861 119.600 -0.159 0.000 2.367 30 M HA 0.360 4.839 4.480 -0.002 0.000 0.339 30 M C -0.145 176.016 176.300 -0.231 0.000 1.177 30 M CA -0.294 54.878 55.300 -0.214 0.000 1.068 30 M CB 1.444 33.990 32.600 -0.089 0.000 1.602 30 M HN 0.730 nan 8.290 nan 0.000 0.457 31 Q N 0.761 120.404 119.800 -0.261 0.000 2.347 31 Q HA 0.516 4.855 4.340 -0.002 0.000 0.271 31 Q C -1.350 174.420 176.000 -0.382 0.000 1.064 31 Q CA -0.385 55.233 55.803 -0.308 0.000 0.800 31 Q CB 2.172 30.693 28.738 -0.362 0.000 1.304 31 Q HN 0.743 nan 8.270 nan 0.000 0.438 32 T N 3.054 117.364 114.554 -0.406 0.000 2.799 32 T HA 0.502 4.851 4.350 -0.002 0.000 0.286 32 T C -1.090 173.320 174.700 -0.484 0.000 0.973 32 T CA -0.167 61.755 62.100 -0.296 0.000 1.035 32 T CB 0.295 69.083 68.868 -0.134 0.000 0.932 32 T HN 0.342 nan 8.240 nan 0.000 0.469 33 Y N 0.828 121.178 120.300 0.085 0.000 2.570 33 Y HA 0.522 5.072 4.550 -0.001 0.000 0.345 33 Y C 0.403 176.394 175.900 0.152 0.000 1.014 33 Y CA -1.307 56.849 58.100 0.093 0.000 1.063 33 Y CB 1.839 40.337 38.460 0.064 0.000 1.272 33 Y HN 0.633 nan 8.280 nan 0.000 0.477 34 E N 2.218 122.588 120.200 0.284 0.000 2.256 34 E HA 0.636 4.985 4.350 -0.002 0.000 0.268 34 E C -1.695 175.019 176.600 0.190 0.000 0.877 34 E CA -0.836 55.692 56.400 0.214 0.000 0.757 34 E CB 2.402 32.171 29.700 0.115 0.000 1.183 34 E HN 0.310 nan 8.360 nan 0.000 0.418 35 I N 2.200 122.897 120.570 0.212 0.000 2.533 35 I HA 0.202 4.371 4.170 -0.002 0.000 0.290 35 I C -0.603 175.588 176.117 0.123 0.000 1.056 35 I CA -0.859 60.540 61.300 0.164 0.000 1.057 35 I CB 1.779 39.903 38.000 0.207 0.000 1.240 35 I HN 0.720 nan 8.210 nan 0.000 0.423 36 D N 6.223 126.669 120.400 0.078 0.000 2.358 36 D HA 0.140 4.779 4.640 -0.002 0.000 0.258 36 D C 1.055 177.391 176.300 0.059 0.000 1.223 36 D CA 0.061 54.096 54.000 0.057 0.000 0.886 36 D CB 1.023 41.847 40.800 0.039 0.000 1.120 36 D HN 0.432 nan 8.370 nan 0.000 0.482 37 L N 3.501 124.761 121.223 0.061 0.000 2.465 37 L HA -0.065 4.274 4.340 -0.002 0.000 0.224 37 L C 1.530 178.423 176.870 0.038 0.000 1.145 37 L CA 0.458 55.334 54.840 0.060 0.000 0.834 37 L CB -0.225 41.870 42.059 0.060 0.000 0.944 37 L HN 0.374 nan 8.230 nan 0.000 0.451 38 N N 0.277 118.995 118.700 0.030 0.000 2.494 38 N HA -0.089 4.650 4.740 -0.002 0.000 0.182 38 N C 0.222 175.743 175.510 0.018 0.000 1.076 38 N CA 0.539 53.602 53.050 0.021 0.000 0.908 38 N CB 0.083 38.581 38.487 0.018 0.000 0.967 38 N HN 0.425 nan 8.380 nan 0.000 0.449 39 N N -0.291 118.421 118.700 0.020 0.000 2.535 39 N HA 0.269 5.008 4.740 -0.002 0.000 0.294 39 N C -1.556 173.960 175.510 0.011 0.000 1.408 39 N CA -0.220 52.839 53.050 0.014 0.000 0.927 39 N CB 0.909 39.404 38.487 0.013 0.000 1.276 39 N HN 0.037 nan 8.380 nan 0.000 0.505 40 C N -0.000 119.308 119.300 0.014 0.000 2.985 40 C HA 0.676 5.135 4.460 -0.002 0.000 0.332 40 C C 0.864 175.859 174.990 0.010 0.000 1.164 40 C CA -0.545 58.478 59.018 0.009 0.000 1.347 40 C CB 0.245 27.996 27.740 0.019 0.000 1.764 40 C HN 0.558 nan 8.230 nan 0.000 0.489 41 G N 4.550 113.349 108.800 -0.000 0.000 2.690 41 G HA2 0.350 4.310 3.960 -0.002 0.000 0.239 41 G HA3 0.350 4.310 3.960 -0.002 0.000 0.239 41 G C -1.182 173.723 174.900 0.010 0.000 1.233 41 G CA -0.230 44.871 45.100 0.002 0.000 0.847 41 G HN 0.663 nan 8.290 nan 0.000 0.588 42 P HA 0.011 nan 4.420 nan 0.000 0.225 42 P C 0.582 177.896 177.300 0.024 0.000 1.156 42 P CA 0.799 63.911 63.100 0.020 0.000 0.787 42 P CB 0.245 31.954 31.700 0.015 0.000 0.802 43 M N -0.759 118.846 119.600 0.009 0.000 2.291 43 M HA 0.096 4.575 4.480 -0.002 0.000 0.324 43 M C 1.735 178.028 176.300 -0.010 0.000 1.148 43 M CA -0.829 54.473 55.300 0.003 0.000 1.104 43 M CB 0.569 33.164 32.600 -0.008 0.000 1.483 43 M HN -0.325 nan 8.290 nan 0.000 0.467 44 V N 1.623 121.532 119.914 -0.009 0.000 2.332 44 V HA -0.258 3.861 4.120 -0.002 0.000 0.248 44 V C 2.153 178.149 176.094 -0.164 0.000 1.055 44 V CA 1.534 63.809 62.300 -0.042 0.000 1.038 44 V CB -0.809 31.011 31.823 -0.004 0.000 0.651 44 V HN 0.793 nan 8.190 nan 0.000 0.450 45 L N 0.391 121.531 121.223 -0.138 0.000 2.079 45 L HA -0.212 4.127 4.340 -0.002 0.000 0.210 45 L C 2.182 178.950 176.870 -0.170 0.000 1.081 45 L CA 2.052 56.783 54.840 -0.182 0.000 0.752 45 L CB -0.808 41.198 42.059 -0.088 0.000 0.896 45 L HN 0.345 nan 8.230 nan 0.000 0.433 46 D N -0.117 120.217 120.400 -0.111 0.000 2.123 46 D HA -0.233 4.406 4.640 -0.002 0.000 0.196 46 D C 2.147 178.359 176.300 -0.146 0.000 0.992 46 D CA 1.618 55.565 54.000 -0.089 0.000 0.833 46 D CB -0.221 40.550 40.800 -0.049 0.000 0.954 46 D HN 0.539 nan 8.370 nan 0.000 0.455 47 A N 1.197 123.881 122.820 -0.226 0.000 1.845 47 A HA -0.142 4.177 4.320 -0.002 0.000 0.215 47 A C 2.494 179.809 177.584 -0.448 0.000 1.195 47 A CA 0.996 52.801 52.037 -0.386 0.000 0.616 47 A CB -0.983 17.590 19.000 -0.711 0.000 0.832 47 A HN 0.182 nan 8.150 nan 0.000 0.443 48 L N -0.316 120.594 121.223 -0.522 0.000 2.021 48 L HA -0.264 4.075 4.340 -0.002 0.000 0.215 48 L C 2.565 179.234 176.870 -0.334 0.000 1.074 48 L CA 1.380 55.854 54.840 -0.610 0.000 0.760 48 L CB -0.629 40.836 42.059 -0.990 0.000 0.889 48 L HN 0.378 nan 8.230 nan 0.000 0.433 49 I N -0.043 120.435 120.570 -0.153 0.000 2.208 49 I HA -0.319 3.850 4.170 -0.002 0.000 0.245 49 I C 2.603 178.710 176.117 -0.016 0.000 1.097 49 I CA 1.597 62.939 61.300 0.070 0.000 1.363 49 I CB -0.849 37.187 38.000 0.059 0.000 1.051 49 I HN 0.373 nan 8.210 nan 0.000 0.413 50 K N 1.148 121.493 120.400 -0.092 0.000 2.026 50 K HA -0.208 4.111 4.320 -0.002 0.000 0.208 50 K C 2.184 178.718 176.600 -0.110 0.000 1.048 50 K CA 1.760 57.995 56.287 -0.086 0.000 0.929 50 K CB -0.156 32.290 32.500 -0.090 0.000 0.713 50 K HN 0.342 nan 8.250 nan 0.000 0.439 51 I N -0.068 120.384 120.570 -0.195 0.000 2.394 51 I HA -0.150 4.019 4.170 -0.002 0.000 0.251 51 I C 2.026 178.011 176.117 -0.219 0.000 1.136 51 I CA 1.506 62.648 61.300 -0.263 0.000 1.425 51 I CB -0.316 37.381 38.000 -0.504 0.000 1.079 51 I HN -0.021 nan 8.210 nan 0.000 0.425 52 K N 1.439 121.763 120.400 -0.126 0.000 2.026 52 K HA -0.171 4.148 4.320 -0.002 0.000 0.208 52 K C 1.837 178.418 176.600 -0.032 0.000 1.048 52 K CA 2.089 58.362 56.287 -0.023 0.000 0.929 52 K CB -0.414 32.182 32.500 0.160 0.000 0.713 52 K HN 0.392 nan 8.250 nan 0.000 0.439 53 N N 0.237 118.921 118.700 -0.026 0.000 2.300 53 N HA -0.054 4.685 4.740 -0.002 0.000 0.179 53 N C 0.954 176.450 175.510 -0.024 0.000 1.016 53 N CA 1.259 54.295 53.050 -0.022 0.000 0.876 53 N CB 0.252 38.731 38.487 -0.015 0.000 0.979 53 N HN 0.461 nan 8.380 nan 0.000 0.432 54 E N -1.053 119.128 120.200 -0.032 0.000 2.391 54 E HA 0.179 4.529 4.350 -0.002 0.000 0.206 54 E C 1.051 177.646 176.600 -0.009 0.000 0.851 54 E CA 0.067 56.456 56.400 -0.018 0.000 1.059 54 E CB 0.802 30.493 29.700 -0.015 0.000 1.065 54 E HN 0.126 nan 8.360 nan 0.000 0.512 55 I N 0.442 120.997 120.570 -0.024 0.000 3.132 55 I HA 0.138 4.307 4.170 -0.002 0.000 0.255 55 I C 0.244 176.375 176.117 0.024 0.000 1.118 55 I CA 0.667 61.975 61.300 0.014 0.000 1.463 55 I CB -0.243 37.780 38.000 0.039 0.000 1.356 55 I HN -0.100 nan 8.210 nan 0.000 0.463 56 D N 0.301 120.677 120.400 -0.040 0.000 2.476 56 D HA 0.248 4.887 4.640 -0.002 0.000 0.251 56 D C 0.419 176.698 176.300 -0.036 0.000 1.291 56 D CA -0.039 53.960 54.000 -0.001 0.000 0.939 56 D CB 1.221 42.074 40.800 0.088 0.000 1.221 56 D HN 0.005 nan 8.370 nan 0.000 0.567 57 S N 0.989 116.681 115.700 -0.014 0.000 2.650 57 S HA -0.010 4.459 4.470 -0.002 0.000 0.219 57 S C 1.299 175.887 174.600 -0.020 0.000 0.960 57 S CA -0.110 58.076 58.200 -0.024 0.000 0.925 57 S CB 0.082 63.266 63.200 -0.026 0.000 0.775 57 S HN 0.450 nan 8.310 nan 0.000 0.525 58 T N 1.870 116.426 114.554 0.004 0.000 3.081 58 T HA 0.235 4.584 4.350 -0.002 0.000 0.255 58 T C 0.377 175.094 174.700 0.027 0.000 1.113 58 T CA -0.185 61.923 62.100 0.012 0.000 1.082 58 T CB -0.256 68.631 68.868 0.032 0.000 0.939 58 T HN 0.301 nan 8.240 nan 0.000 0.506 59 L N 3.218 124.463 121.223 0.037 0.000 2.462 59 L HA 0.245 4.584 4.340 -0.002 0.000 0.272 59 L C -0.330 176.595 176.870 0.092 0.000 1.166 59 L CA 0.790 55.688 54.840 0.096 0.000 0.880 59 L CB 0.235 42.342 42.059 0.080 0.000 1.142 59 L HN -0.043 nan 8.230 nan 0.000 0.473 60 T N 6.573 121.203 114.554 0.127 0.000 2.812 60 T HA 0.707 5.056 4.350 -0.002 0.000 0.282 60 T C -0.882 173.909 174.700 0.151 0.000 0.990 60 T CA -0.183 61.916 62.100 -0.001 0.000 0.960 60 T CB 0.658 69.526 68.868 -0.000 0.000 0.948 60 T HN 0.419 nan 8.240 nan 0.000 0.438 61 F N -0.613 119.340 119.950 0.005 0.000 2.693 61 F HA 0.672 5.198 4.527 -0.002 0.000 0.309 61 F C -0.774 175.031 175.800 0.008 0.000 1.129 61 F CA -1.598 56.407 58.000 0.009 0.000 0.948 61 F CB 1.295 40.289 39.000 -0.010 0.000 1.315 61 F HN 0.196 nan 8.300 nan 0.000 0.447 62 R N 2.376 122.993 120.500 0.194 0.000 2.297 62 R HA 0.677 5.016 4.340 -0.002 0.000 0.308 62 R C -0.595 175.809 176.300 0.172 0.000 1.029 62 R CA -0.873 55.293 56.100 0.109 0.000 0.929 62 R CB 1.360 31.717 30.300 0.096 0.000 1.046 62 R HN 0.857 nan 8.270 nan 0.000 0.461 63 R N 0.479 121.043 120.500 0.106 0.000 2.634 63 R HA 0.300 4.639 4.340 -0.002 0.000 0.263 63 R C -1.156 175.179 176.300 0.058 0.000 1.060 63 R CA -0.640 55.529 56.100 0.115 0.000 0.898 63 R CB 1.416 31.837 30.300 0.203 0.000 1.253 63 R HN 0.628 nan 8.270 nan 0.000 0.461 64 S N 0.166 115.896 115.700 0.051 0.000 3.984 64 S HA 0.007 4.476 4.470 -0.002 0.000 0.221 64 S C 1.372 175.989 174.600 0.029 0.000 1.149 64 S CA 0.623 58.842 58.200 0.032 0.000 0.950 64 S CB -0.605 62.612 63.200 0.028 0.000 1.216 64 S HN 0.833 nan 8.310 nan 0.000 0.547 65 C N 3.615 122.932 119.300 0.029 0.000 2.533 65 C HA 0.477 4.936 4.460 -0.002 0.000 0.272 65 C C 1.446 176.448 174.990 0.020 0.000 1.371 65 C CA 0.858 59.890 59.018 0.022 0.000 1.758 65 C CB -1.510 26.243 27.740 0.021 0.000 1.972 65 C HN 0.890 nan 8.230 nan 0.000 0.522 66 R N 1.269 121.783 120.500 0.024 0.000 3.591 66 R HA -0.280 4.059 4.340 -0.002 0.000 0.268 66 R C 0.280 176.587 176.300 0.011 0.000 1.102 66 R CA 1.924 58.035 56.100 0.018 0.000 0.732 66 R CB -2.937 27.374 30.300 0.018 0.000 1.117 66 R HN 0.805 nan 8.270 nan 0.000 0.472 67 E N -1.252 118.954 120.200 0.011 0.000 2.603 67 E HA 0.170 4.519 4.350 -0.002 0.000 0.218 67 E C 0.792 177.395 176.600 0.006 0.000 0.878 67 E CA 0.323 56.728 56.400 0.008 0.000 1.348 67 E CB 0.532 30.238 29.700 0.011 0.000 1.318 67 E HN 0.673 nan 8.360 nan 0.000 0.673 68 G N 1.861 110.665 108.800 0.006 0.000 2.204 68 G HA2 -0.211 3.748 3.960 -0.002 0.000 0.244 68 G HA3 -0.211 3.748 3.960 -0.002 0.000 0.244 68 G C 0.371 175.271 174.900 0.001 0.000 1.062 68 G CA 0.665 45.766 45.100 0.001 0.000 0.798 68 G HN 0.288 nan 8.290 nan 0.000 0.496 69 I N -2.147 118.428 120.570 0.008 0.000 4.624 69 I HA 0.175 4.344 4.170 -0.002 0.000 0.327 69 I C 2.519 178.647 176.117 0.019 0.000 1.295 69 I CA 0.633 61.939 61.300 0.011 0.000 1.267 69 I CB -0.717 37.292 38.000 0.016 0.000 1.249 69 I HN 0.416 nan 8.210 nan 0.000 0.440 70 C N 1.190 120.503 119.300 0.023 0.000 2.486 70 C HA 0.583 5.042 4.460 -0.002 0.000 0.279 70 C C 2.137 177.148 174.990 0.035 0.000 1.302 70 C CA 0.354 59.391 59.018 0.031 0.000 1.720 70 C CB -0.820 26.939 27.740 0.033 0.000 2.030 70 C HN 0.841 nan 8.230 nan 0.000 0.490 71 G N 0.327 109.143 108.800 0.027 0.000 2.141 71 G HA2 -0.255 3.704 3.960 -0.002 0.000 0.242 71 G HA3 -0.255 3.704 3.960 -0.002 0.000 0.242 71 G C 0.905 175.823 174.900 0.031 0.000 0.982 71 G CA 0.713 45.825 45.100 0.021 0.000 0.662 71 G HN 0.582 nan 8.290 nan 0.000 0.527 72 S N -0.744 114.982 115.700 0.044 0.000 2.406 72 S HA -0.070 4.399 4.470 -0.002 0.000 0.228 72 S C 2.391 177.028 174.600 0.060 0.000 1.020 72 S CA 1.612 59.849 58.200 0.060 0.000 0.965 72 S CB -0.247 62.992 63.200 0.064 0.000 0.798 72 S HN 1.474 nan 8.310 nan 0.000 0.488 73 C N 2.037 121.368 119.300 0.051 0.000 2.525 73 C HA 0.773 5.232 4.460 -0.002 0.000 0.313 73 C C 0.957 175.957 174.990 0.018 0.000 1.311 73 C CA -1.530 57.521 59.018 0.054 0.000 1.725 73 C CB -2.100 25.669 27.740 0.049 0.000 1.926 73 C HN 0.386 nan 8.230 nan 0.000 0.595 74 A N 2.437 125.257 122.820 0.000 0.000 2.545 74 A HA 0.548 4.867 4.320 -0.002 0.000 0.253 74 A C 0.088 177.659 177.584 -0.020 0.000 1.074 74 A CA 0.834 52.855 52.037 -0.026 0.000 0.760 74 A CB -0.222 18.739 19.000 -0.066 0.000 1.005 74 A HN 1.019 nan 8.150 nan 0.000 0.506 75 M N 1.455 121.046 119.600 -0.015 0.000 2.880 75 M HA 0.432 4.911 4.480 -0.002 0.000 0.269 75 M C -1.026 175.281 176.300 0.011 0.000 1.248 75 M CA -0.917 54.382 55.300 -0.003 0.000 0.821 75 M CB 1.584 34.187 32.600 0.005 0.000 1.650 75 M HN 0.437 nan 8.290 nan 0.000 0.479 76 N N 2.265 120.988 118.700 0.038 0.000 2.500 76 N HA 0.363 5.102 4.740 -0.002 0.000 0.236 76 N C -1.607 173.966 175.510 0.104 0.000 1.022 76 N CA -0.238 52.850 53.050 0.064 0.000 0.935 76 N CB 0.541 39.066 38.487 0.063 0.000 1.147 76 N HN 0.627 nan 8.380 nan 0.000 0.512 77 I N 2.665 123.279 120.570 0.074 0.000 2.321 77 I HA 0.203 4.372 4.170 -0.002 0.000 0.291 77 I C 0.517 176.684 176.117 0.082 0.000 0.998 77 I CA -0.471 60.879 61.300 0.084 0.000 1.227 77 I CB 0.718 38.755 38.000 0.060 0.000 1.368 77 I HN 0.474 nan 8.210 nan 0.000 0.466 78 N N 5.004 123.766 118.700 0.103 0.000 2.727 78 N HA -0.207 4.532 4.740 -0.002 0.000 0.249 78 N C 1.043 176.592 175.510 0.065 0.000 1.048 78 N CA 1.132 54.231 53.050 0.081 0.000 0.714 78 N CB -0.942 37.574 38.487 0.049 0.000 0.959 78 N HN 1.186 nan 8.380 nan 0.000 0.544 79 G N -2.223 106.621 108.800 0.073 0.000 2.143 79 G HA2 -0.132 3.827 3.960 -0.002 0.000 0.249 79 G HA3 -0.132 3.827 3.960 -0.002 0.000 0.249 79 G C 0.285 175.206 174.900 0.036 0.000 0.981 79 G CA 0.530 45.652 45.100 0.037 0.000 0.665 79 G HN 0.981 nan 8.290 nan 0.000 0.528 80 G N -0.619 108.205 108.800 0.040 0.000 2.638 80 G HA2 0.554 4.513 3.960 -0.002 0.000 0.302 80 G HA3 0.554 4.513 3.960 -0.002 0.000 0.302 80 G C -0.798 174.119 174.900 0.027 0.000 1.365 80 G CA -0.732 44.386 45.100 0.031 0.000 0.987 80 G HN 0.191 nan 8.290 nan 0.000 0.495 81 N N 1.372 120.082 118.700 0.018 0.000 2.408 81 N HA 0.506 5.245 4.740 -0.002 0.000 0.257 81 N C 0.412 175.917 175.510 -0.009 0.000 1.064 81 N CA -0.012 53.040 53.050 0.004 0.000 0.952 81 N CB 1.658 40.142 38.487 -0.005 0.000 1.093 81 N HN 0.763 nan 8.380 nan 0.000 0.490 82 T N -1.658 112.890 114.554 -0.009 0.000 2.598 82 T HA 0.553 4.902 4.350 -0.002 0.000 0.289 82 T C -0.423 174.267 174.700 -0.016 0.000 1.056 82 T CA -0.829 61.263 62.100 -0.014 0.000 1.088 82 T CB 0.644 69.508 68.868 -0.006 0.000 1.519 82 T HN 0.139 nan 8.240 nan 0.000 0.488 83 L N 1.370 122.585 121.223 -0.014 0.000 2.282 83 L HA 0.660 4.999 4.340 -0.002 0.000 0.288 83 L C 1.661 178.523 176.870 -0.013 0.000 1.033 83 L CA -1.067 53.766 54.840 -0.013 0.000 0.807 83 L CB 1.411 43.464 42.059 -0.011 0.000 1.209 83 L HN 0.999 nan 8.230 nan 0.000 0.423 84 A N 2.048 124.855 122.820 -0.022 0.000 1.972 84 A HA -0.179 4.140 4.320 -0.002 0.000 0.219 84 A C 2.109 179.672 177.584 -0.035 0.000 1.169 84 A CA 1.760 53.773 52.037 -0.041 0.000 0.635 84 A CB -0.783 18.164 19.000 -0.088 0.000 0.810 84 A HN 0.999 nan 8.150 nan 0.000 0.446 85 C N -3.234 116.054 119.300 -0.022 0.000 2.491 85 C HA 0.177 4.636 4.460 -0.002 0.000 0.277 85 C C 2.106 177.091 174.990 -0.008 0.000 1.455 85 C CA 1.224 60.234 59.018 -0.013 0.000 1.758 85 C CB -1.478 26.263 27.740 0.001 0.000 1.745 85 C HN 0.430 nan 8.230 nan 0.000 0.558 86 T N -0.668 113.882 114.554 -0.007 0.000 2.954 86 T HA 0.203 4.552 4.350 -0.002 0.000 0.252 86 T C 0.551 175.251 174.700 -0.001 0.000 0.983 86 T CA -0.134 61.964 62.100 -0.004 0.000 0.941 86 T CB -0.099 68.765 68.868 -0.006 0.000 1.141 86 T HN 0.482 nan 8.240 nan 0.000 0.500 87 R N 3.457 123.958 120.500 0.000 0.000 2.234 87 R HA 0.315 4.654 4.340 -0.002 0.000 0.324 87 R C -0.007 176.303 176.300 0.016 0.000 1.054 87 R CA -0.566 55.539 56.100 0.009 0.000 0.912 87 R CB 0.226 30.534 30.300 0.013 0.000 1.030 87 R HN 0.287 nan 8.270 nan 0.000 0.455 88 R N 4.401 124.912 120.500 0.018 0.000 2.582 88 R HA 0.289 4.628 4.340 -0.002 0.000 0.271 88 R C -0.191 176.133 176.300 0.041 0.000 1.078 88 R CA -0.600 55.515 56.100 0.026 0.000 1.127 88 R CB 0.430 30.741 30.300 0.019 0.000 1.038 88 R HN 0.466 nan 8.270 nan 0.000 0.500 89 I N 1.406 122.013 120.570 0.061 0.000 2.588 89 I HA -0.044 4.125 4.170 -0.002 0.000 0.283 89 I C 0.386 176.524 176.117 0.035 0.000 1.119 89 I CA -0.243 61.107 61.300 0.083 0.000 1.419 89 I CB 0.441 38.536 38.000 0.159 0.000 1.394 89 I HN 0.597 nan 8.210 nan 0.000 0.562 90 D N 4.672 125.077 120.400 0.008 0.000 2.363 90 D HA -0.031 4.608 4.640 -0.002 0.000 0.263 90 D C 1.411 177.695 176.300 -0.027 0.000 1.258 90 D CA -0.050 53.942 54.000 -0.013 0.000 0.907 90 D CB 0.960 41.744 40.800 -0.026 0.000 1.107 90 D HN 0.696 nan 8.370 nan 0.000 0.495 91 T N 1.156 115.703 114.554 -0.012 0.000 3.051 91 T HA -0.167 4.183 4.350 -0.002 0.000 0.269 91 T C 1.024 175.710 174.700 -0.024 0.000 1.127 91 T CA -0.189 61.904 62.100 -0.012 0.000 1.107 91 T CB -0.232 68.635 68.868 -0.001 0.000 0.898 91 T HN 0.266 nan 8.240 nan 0.000 0.517 92 N N 1.666 120.348 118.700 -0.030 0.000 2.423 92 N HA 0.062 4.801 4.740 -0.002 0.000 0.275 92 N C 0.816 176.294 175.510 -0.052 0.000 1.283 92 N CA -0.153 52.877 53.050 -0.034 0.000 0.932 92 N CB 0.169 38.638 38.487 -0.029 0.000 1.185 92 N HN 0.412 nan 8.380 nan 0.000 0.483 93 L N 2.174 123.370 121.223 -0.044 0.000 2.240 93 L HA -0.035 4.305 4.340 -0.002 0.000 0.211 93 L C 1.407 178.242 176.870 -0.058 0.000 1.106 93 L CA 0.621 55.428 54.840 -0.055 0.000 0.793 93 L CB -0.109 41.930 42.059 -0.035 0.000 0.927 93 L HN 0.427 nan 8.230 nan 0.000 0.446 94 D N 0.589 120.963 120.400 -0.044 0.000 2.219 94 D HA -0.068 4.572 4.640 -0.002 0.000 0.205 94 D C 0.824 177.096 176.300 -0.047 0.000 0.970 94 D CA 0.977 54.954 54.000 -0.038 0.000 0.851 94 D CB 0.104 40.889 40.800 -0.026 0.000 0.943 94 D HN 0.335 nan 8.370 nan 0.000 0.488 95 K N 0.459 120.824 120.400 -0.057 0.000 2.126 95 K HA 0.361 4.680 4.320 -0.002 0.000 0.257 95 K C -0.473 176.063 176.600 -0.107 0.000 1.007 95 K CA -0.415 55.834 56.287 -0.065 0.000 0.928 95 K CB 2.606 35.072 32.500 -0.056 0.000 1.013 95 K HN -0.207 nan 8.250 nan 0.000 0.473 96 V N 1.817 121.671 119.914 -0.100 0.000 2.407 96 V HA 0.193 4.312 4.120 -0.002 0.000 0.291 96 V C -0.704 175.309 176.094 -0.134 0.000 1.018 96 V CA -0.455 61.758 62.300 -0.145 0.000 0.842 96 V CB 1.631 33.399 31.823 -0.091 0.000 0.996 96 V HN 0.750 nan 8.190 nan 0.000 0.426 97 S N 6.488 122.042 115.700 -0.244 0.000 2.525 97 S HA 0.228 4.697 4.470 -0.002 0.000 0.285 97 S C -0.068 174.542 174.600 0.016 0.000 1.283 97 S CA 0.121 58.254 58.200 -0.113 0.000 1.072 97 S CB 0.030 63.145 63.200 -0.142 0.000 0.867 97 S HN 0.715 nan 8.310 nan 0.000 0.492 98 K N 3.319 123.757 120.400 0.063 0.000 2.334 98 K HA 0.365 4.684 4.320 -0.002 0.000 0.265 98 K C -1.021 175.641 176.600 0.104 0.000 1.039 98 K CA -0.417 55.922 56.287 0.087 0.000 0.920 98 K CB 0.771 33.376 32.500 0.176 0.000 1.160 98 K HN 0.383 nan 8.250 nan 0.000 0.451 99 I N 3.606 124.177 120.570 0.002 0.000 2.336 99 I HA 0.279 4.448 4.170 -0.002 0.000 0.292 99 I C -0.700 175.326 176.117 -0.152 0.000 0.991 99 I CA -0.298 61.003 61.300 0.003 0.000 1.227 99 I CB 0.569 38.578 38.000 0.016 0.000 1.366 99 I HN 0.440 nan 8.210 nan 0.000 0.466 100 Y N 6.247 126.557 120.300 0.018 0.000 2.553 100 Y HA 0.539 5.088 4.550 -0.002 0.000 0.347 100 Y C -2.332 173.500 175.900 -0.112 0.000 1.019 100 Y CA -2.210 55.857 58.100 -0.055 0.000 1.032 100 Y CB 2.088 40.492 38.460 -0.095 0.000 1.284 100 Y HN 0.395 nan 8.280 nan 0.000 0.466 101 P HA 0.140 nan 4.420 nan 0.000 0.274 101 P C -0.761 176.490 177.300 -0.080 0.000 1.246 101 P CA -0.372 62.681 63.100 -0.079 0.000 0.795 101 P CB 0.666 32.259 31.700 -0.178 0.000 1.006 102 L N 2.342 123.528 121.223 -0.062 0.000 2.578 102 L HA 0.052 4.391 4.340 -0.002 0.000 0.279 102 L C -1.827 174.989 176.870 -0.091 0.000 1.227 102 L CA -1.294 53.512 54.840 -0.057 0.000 0.900 102 L CB -0.779 41.244 42.059 -0.061 0.000 1.144 102 L HN 0.250 nan 8.230 nan 0.000 0.496 103 P HA -0.099 nan 4.420 nan 0.000 0.266 103 P C 0.205 177.371 177.300 -0.224 0.000 1.195 103 P CA 0.236 63.197 63.100 -0.232 0.000 0.768 103 P CB 0.222 31.805 31.700 -0.194 0.000 0.838 104 H N 0.335 119.083 119.070 -0.537 0.000 2.776 104 H HA -0.171 4.384 4.556 -0.002 0.000 0.300 104 H C -0.705 174.464 175.328 -0.265 0.000 1.161 104 H CA 0.661 56.423 56.048 -0.476 0.000 1.147 104 H CB -0.711 28.663 29.762 -0.646 0.000 1.366 104 H HN 0.282 nan 8.280 nan 0.000 0.397 105 M N 0.225 119.707 119.600 -0.196 0.000 2.578 105 M HA 0.213 4.692 4.480 -0.002 0.000 0.321 105 M C 0.293 176.451 176.300 -0.235 0.000 1.182 105 M CA -0.770 54.461 55.300 -0.115 0.000 0.965 105 M CB 0.762 33.355 32.600 -0.011 0.000 1.694 105 M HN 0.005 nan 8.290 nan 0.000 0.461 106 Y N 0.538 120.805 120.300 -0.055 0.000 2.465 106 Y HA 0.185 4.734 4.550 -0.002 0.000 0.331 106 Y C 0.478 176.369 175.900 -0.015 0.000 1.102 106 Y CA -0.044 58.022 58.100 -0.056 0.000 1.358 106 Y CB 0.327 38.777 38.460 -0.016 0.000 1.213 106 Y HN 0.244 nan 8.280 nan 0.000 0.525 107 V N 6.609 126.579 119.914 0.093 0.000 2.385 107 V HA 0.031 4.150 4.120 -0.002 0.000 0.269 107 V C 1.092 177.370 176.094 0.307 0.000 1.043 107 V CA -0.055 62.339 62.300 0.157 0.000 0.906 107 V CB 0.440 32.358 31.823 0.158 0.000 0.995 107 V HN 0.834 nan 8.190 nan 0.000 0.467 108 I N 3.153 123.900 120.570 0.296 0.000 2.163 108 I HA 0.008 4.177 4.170 -0.002 0.000 0.240 108 I C 1.125 177.481 176.117 0.400 0.000 1.081 108 I CA 1.269 62.758 61.300 0.314 0.000 1.353 108 I CB 0.066 38.184 38.000 0.197 0.000 1.054 108 I HN 0.538 nan 8.210 nan 0.000 0.407 109 K N 0.243 120.851 120.400 0.347 0.000 2.583 109 K HA 0.133 4.452 4.320 -0.002 0.000 0.260 109 K C -1.085 175.698 176.600 0.305 0.000 0.931 109 K CA -0.557 55.915 56.287 0.307 0.000 0.849 109 K CB 1.379 33.949 32.500 0.116 0.000 1.347 109 K HN -0.045 nan 8.250 nan 0.000 0.425 110 D N 1.034 121.645 120.400 0.352 0.000 3.584 110 D HA -0.298 4.341 4.640 -0.002 0.000 0.153 110 D C 0.733 177.247 176.300 0.356 0.000 0.949 110 D CA 2.173 56.372 54.000 0.331 0.000 1.011 110 D CB -0.432 40.498 40.800 0.216 0.000 0.476 110 D HN 0.580 nan 8.370 nan 0.000 0.460 111 L N 0.450 121.828 121.223 0.258 0.000 2.688 111 L HA 0.214 4.553 4.340 -0.002 0.000 0.234 111 L C 0.079 177.037 176.870 0.148 0.000 1.192 111 L CA -0.171 54.779 54.840 0.184 0.000 0.984 111 L CB 0.175 42.330 42.059 0.160 0.000 1.232 111 L HN -0.017 nan 8.230 nan 0.000 0.465 112 V N 1.597 121.608 119.914 0.162 0.000 2.294 112 V HA 0.337 4.456 4.120 -0.002 0.000 0.272 112 V C -2.194 173.975 176.094 0.125 0.000 1.027 112 V CA -1.496 60.883 62.300 0.132 0.000 0.823 112 V CB 0.933 32.832 31.823 0.126 0.000 1.030 112 V HN 0.041 nan 8.190 nan 0.000 0.457 113 P HA 0.261 nan 4.420 nan 0.000 0.290 113 P C -0.735 176.616 177.300 0.084 0.000 1.275 113 P CA -0.578 62.565 63.100 0.071 0.000 0.841 113 P CB 1.036 32.744 31.700 0.012 0.000 1.042 114 D N 2.618 123.090 120.400 0.120 0.000 2.342 114 D HA 0.051 4.690 4.640 -0.002 0.000 0.260 114 D C 0.481 176.833 176.300 0.088 0.000 1.278 114 D CA 0.148 54.224 54.000 0.125 0.000 0.910 114 D CB 0.118 41.008 40.800 0.149 0.000 1.079 114 D HN 0.277 nan 8.370 nan 0.000 0.496 115 L N 2.797 124.036 121.223 0.028 0.000 2.653 115 L HA 0.045 4.384 4.340 -0.002 0.000 0.231 115 L C 2.189 178.983 176.870 -0.127 0.000 1.153 115 L CA -0.218 54.528 54.840 -0.157 0.000 0.933 115 L CB 0.069 41.837 42.059 -0.484 0.000 1.175 115 L HN 0.210 nan 8.230 nan 0.000 0.473 116 S N 0.664 116.438 115.700 0.124 0.000 2.370 116 S HA -0.231 4.238 4.470 -0.002 0.000 0.226 116 S C 1.774 176.498 174.600 0.207 0.000 1.033 116 S CA 2.092 60.438 58.200 0.244 0.000 1.011 116 S CB -0.300 63.012 63.200 0.187 0.000 0.852 116 S HN 0.575 nan 8.310 nan 0.000 0.457 117 N N 0.771 119.570 118.700 0.164 0.000 2.188 117 N HA -0.080 4.659 4.740 -0.002 0.000 0.184 117 N C 1.487 177.111 175.510 0.191 0.000 1.018 117 N CA 1.077 54.224 53.050 0.161 0.000 0.858 117 N CB -0.390 38.189 38.487 0.153 0.000 0.989 117 N HN 0.365 nan 8.380 nan 0.000 0.426 118 F N 0.017 119.988 119.950 0.034 0.000 2.095 118 F HA -0.186 4.340 4.527 -0.002 0.000 0.298 118 F C 1.438 177.265 175.800 0.045 0.000 1.104 118 F CA 1.450 59.449 58.000 -0.001 0.000 1.232 118 F CB -0.483 38.410 39.000 -0.179 0.000 0.987 118 F HN 0.078 nan 8.300 nan 0.000 0.475 119 Y N 0.389 120.811 120.300 0.204 0.000 2.242 119 Y HA -0.047 4.503 4.550 -0.001 0.000 0.291 119 Y C 2.616 178.568 175.900 0.086 0.000 1.137 119 Y CA 0.749 58.927 58.100 0.130 0.000 1.181 119 Y CB -1.574 37.005 38.460 0.199 0.000 0.989 119 Y HN 0.170 nan 8.280 nan 0.000 0.527 120 A N -0.032 122.925 122.820 0.227 0.000 1.898 120 A HA -0.231 4.088 4.320 -0.002 0.000 0.216 120 A C 2.146 179.769 177.584 0.065 0.000 1.181 120 A CA 1.633 53.748 52.037 0.131 0.000 0.620 120 A CB -0.691 18.376 19.000 0.112 0.000 0.819 120 A HN 0.523 nan 8.150 nan 0.000 0.442 121 Q N -1.905 117.918 119.800 0.038 0.000 2.096 121 Q HA -0.229 4.110 4.340 -0.002 0.000 0.204 121 Q C 2.022 178.013 176.000 -0.015 0.000 0.982 121 Q CA 1.808 57.606 55.803 -0.007 0.000 0.850 121 Q CB -0.403 28.319 28.738 -0.026 0.000 0.901 121 Q HN 0.814 nan 8.270 nan 0.000 0.422 122 Y N 1.849 122.037 120.300 -0.185 0.000 2.128 122 Y HA -0.264 4.285 4.550 -0.002 0.000 0.284 122 Y C 2.219 178.084 175.900 -0.058 0.000 1.154 122 Y CA 1.714 59.727 58.100 -0.145 0.000 1.149 122 Y CB -0.167 38.202 38.460 -0.152 0.000 0.976 122 Y HN -0.091 nan 8.280 nan 0.000 0.505 123 K N -0.092 120.241 120.400 -0.111 0.000 2.152 123 K HA -0.156 4.163 4.320 -0.002 0.000 0.206 123 K C 1.906 178.416 176.600 -0.151 0.000 1.048 123 K CA 1.591 57.781 56.287 -0.162 0.000 0.933 123 K CB -0.318 32.163 32.500 -0.030 0.000 0.721 123 K HN 0.476 nan 8.250 nan 0.000 0.447 124 S N 0.256 115.896 115.700 -0.100 0.000 2.607 124 S HA -0.022 4.447 4.470 -0.002 0.000 0.224 124 S C 1.550 176.084 174.600 -0.110 0.000 0.969 124 S CA 0.393 58.547 58.200 -0.078 0.000 0.927 124 S CB -0.530 62.650 63.200 -0.033 0.000 0.772 124 S HN 0.534 nan 8.310 nan 0.000 0.533 125 I N -2.210 118.255 120.570 -0.174 0.000 4.082 125 I HA 0.412 4.581 4.170 -0.002 0.000 0.337 125 I C -0.435 175.467 176.117 -0.358 0.000 1.352 125 I CA -0.477 60.710 61.300 -0.189 0.000 1.097 125 I CB -0.405 37.528 38.000 -0.111 0.000 1.048 125 I HN 0.027 nan 8.210 nan 0.000 0.393 126 E N 2.215 122.127 120.200 -0.480 0.000 2.313 126 E HA -0.119 4.230 4.350 -0.002 0.000 0.190 126 E C -2.161 173.625 176.600 -1.357 0.000 1.406 126 E CA 0.073 55.906 56.400 -0.944 0.000 0.668 126 E CB -0.994 28.140 29.700 -0.943 0.000 1.135 126 E HN 0.444 nan 8.360 nan 0.000 0.375 127 P HA -0.001 nan 4.420 nan 0.000 0.235 127 P C -1.138 175.637 177.300 -0.875 0.000 1.765 127 P CA 0.636 63.260 63.100 -0.792 0.000 1.034 127 P CB -0.752 30.706 31.700 -0.403 0.000 1.984 128 Y N -1.564 117.845 120.300 -1.484 0.000 2.641 128 Y HA 0.479 5.028 4.550 -0.002 0.000 0.333 128 Y C -0.982 174.144 175.900 -1.290 0.000 1.174 128 Y CA -2.183 55.178 58.100 -1.232 0.000 1.057 128 Y CB 0.217 38.358 38.460 -0.532 0.000 1.322 128 Y HN -0.208 nan 8.280 nan 0.000 0.457 129 L N 3.054 123.986 121.223 -0.485 0.000 2.455 129 L HA 0.342 4.681 4.340 -0.002 0.000 0.272 129 L C -0.602 176.213 176.870 -0.092 0.000 1.174 129 L CA 0.267 55.034 54.840 -0.122 0.000 0.869 129 L CB 0.248 42.422 42.059 0.192 0.000 1.130 129 L HN 0.659 nan 8.230 nan 0.000 0.474 130 K N 5.585 125.894 120.400 -0.153 0.000 2.376 130 K HA 0.468 4.787 4.320 -0.002 0.000 0.257 130 K C -0.931 175.626 176.600 -0.071 0.000 0.939 130 K CA -0.957 55.173 56.287 -0.261 0.000 0.809 130 K CB 1.920 33.971 32.500 -0.750 0.000 1.121 130 K HN 0.409 nan 8.250 nan 0.000 0.425 131 K N 2.160 122.552 120.400 -0.013 0.000 2.259 131 K HA 0.301 4.620 4.320 -0.002 0.000 0.249 131 K C 0.609 177.341 176.600 0.219 0.000 0.942 131 K CA -0.764 55.581 56.287 0.097 0.000 0.816 131 K CB 1.892 34.403 32.500 0.019 0.000 1.155 131 K HN 0.332 nan 8.250 nan 0.000 0.428 132 K N 0.599 121.141 120.400 0.237 0.000 2.148 132 K HA -0.124 4.195 4.320 -0.002 0.000 0.204 132 K C 0.017 176.690 176.600 0.121 0.000 1.050 132 K CA 1.237 57.650 56.287 0.209 0.000 0.942 132 K CB 0.117 32.662 32.500 0.075 0.000 0.724 132 K HN 0.597 nan 8.250 nan 0.000 0.446 133 D N 0.894 121.343 120.400 0.082 0.000 2.404 133 D HA 0.075 4.714 4.640 -0.002 0.000 0.267 133 D C -0.299 176.042 176.300 0.068 0.000 1.194 133 D CA -0.066 53.971 54.000 0.063 0.000 0.910 133 D CB 0.678 41.506 40.800 0.046 0.000 1.090 133 D HN -0.069 nan 8.370 nan 0.000 0.511 134 E N 0.969 121.208 120.200 0.065 0.000 2.403 134 E HA -0.016 4.333 4.350 -0.002 0.000 0.187 134 E C 1.205 177.837 176.600 0.054 0.000 1.073 134 E CA 0.018 56.459 56.400 0.067 0.000 0.888 134 E CB 0.345 30.069 29.700 0.040 0.000 1.035 134 E HN 0.467 nan 8.360 nan 0.000 0.471 135 S N 0.007 115.737 115.700 0.049 0.000 2.527 135 S HA -0.018 4.451 4.470 -0.002 0.000 0.222 135 S C 1.594 176.218 174.600 0.039 0.000 0.985 135 S CA 0.258 58.479 58.200 0.035 0.000 0.921 135 S CB 0.240 63.457 63.200 0.029 0.000 0.772 135 S HN 0.090 nan 8.310 nan 0.000 0.529 136 Q N 1.427 121.265 119.800 0.063 0.000 2.282 136 Q HA 0.226 4.565 4.340 -0.002 0.000 0.206 136 Q C 0.297 176.336 176.000 0.064 0.000 0.878 136 Q CA 0.092 55.935 55.803 0.066 0.000 0.944 136 Q CB 0.353 29.144 28.738 0.089 0.000 1.100 136 Q HN 0.955 nan 8.270 nan 0.000 0.509 137 E N -0.971 119.268 120.200 0.066 0.000 2.392 137 E HA 0.349 4.698 4.350 -0.002 0.000 0.259 137 E C 0.620 177.196 176.600 -0.039 0.000 1.108 137 E CA 0.376 56.793 56.400 0.028 0.000 0.916 137 E CB 0.500 30.244 29.700 0.074 0.000 0.989 137 E HN 0.128 nan 8.360 nan 0.000 0.432 138 G N 2.401 111.139 108.800 -0.104 0.000 2.159 138 G HA2 -0.373 3.586 3.960 -0.002 0.000 0.256 138 G HA3 -0.373 3.586 3.960 -0.002 0.000 0.256 138 G C 0.619 175.468 174.900 -0.085 0.000 0.977 138 G CA 0.882 45.926 45.100 -0.092 0.000 0.652 138 G HN 0.725 nan 8.290 nan 0.000 0.531 139 K N -2.071 118.275 120.400 -0.090 0.000 2.504 139 K HA 0.359 4.678 4.320 -0.002 0.000 0.203 139 K C 0.455 177.011 176.600 -0.073 0.000 1.350 139 K CA -0.208 56.041 56.287 -0.064 0.000 0.953 139 K CB 0.407 32.886 32.500 -0.034 0.000 1.243 139 K HN 0.209 nan 8.250 nan 0.000 0.534 140 Q N 2.746 122.485 119.800 -0.101 0.000 2.331 140 Q HA 0.148 4.487 4.340 -0.002 0.000 0.267 140 Q C -1.060 174.821 176.000 -0.198 0.000 1.006 140 Q CA -0.381 55.368 55.803 -0.090 0.000 0.818 140 Q CB 2.153 30.883 28.738 -0.014 0.000 1.276 140 Q HN 0.370 nan 8.270 nan 0.000 0.450 141 Q N 1.926 121.641 119.800 -0.141 0.000 2.311 141 Q HA 0.163 4.502 4.340 -0.002 0.000 0.272 141 Q C -0.869 175.096 176.000 -0.057 0.000 1.012 141 Q CA 0.211 55.918 55.803 -0.159 0.000 0.891 141 Q CB 0.203 28.896 28.738 -0.075 0.000 1.201 141 Q HN 0.460 nan 8.270 nan 0.000 0.391 142 Y N 2.109 122.415 120.300 0.010 0.000 2.411 142 Y HA 0.157 4.707 4.550 -0.000 0.000 0.333 142 Y C 0.346 176.250 175.900 0.006 0.000 1.186 142 Y CA -0.971 57.136 58.100 0.012 0.000 1.381 142 Y CB 0.693 39.166 38.460 0.021 0.000 1.273 142 Y HN 0.459 nan 8.280 nan 0.000 0.546 143 L N 3.835 125.165 121.223 0.177 0.000 2.305 143 L HA 0.310 4.649 4.340 -0.002 0.000 0.281 143 L C -0.252 176.659 176.870 0.068 0.000 1.085 143 L CA -0.157 54.737 54.840 0.090 0.000 0.813 143 L CB 1.082 43.178 42.059 0.061 0.000 1.157 143 L HN 0.617 nan 8.230 nan 0.000 0.436 144 Q N 2.393 122.219 119.800 0.044 0.000 2.263 144 Q HA 0.302 4.641 4.340 -0.002 0.000 0.266 144 Q C -0.798 175.207 176.000 0.008 0.000 1.002 144 Q CA -0.553 55.264 55.803 0.022 0.000 0.790 144 Q CB 2.213 30.963 28.738 0.019 0.000 1.272 144 Q HN 0.773 nan 8.270 nan 0.000 0.435 145 S N 2.871 118.573 115.700 0.004 0.000 2.603 145 S HA 0.187 4.656 4.470 -0.002 0.000 0.268 145 S C 1.556 176.153 174.600 -0.005 0.000 1.317 145 S CA -0.292 57.909 58.200 0.001 0.000 1.012 145 S CB 0.337 63.538 63.200 0.002 0.000 0.926 145 S HN 0.738 nan 8.310 nan 0.000 0.539 146 I N -0.982 119.586 120.570 -0.004 0.000 2.185 146 I HA -0.214 3.955 4.170 -0.002 0.000 0.246 146 I C 2.436 178.550 176.117 -0.005 0.000 1.088 146 I CA 2.054 63.350 61.300 -0.006 0.000 1.347 146 I CB -0.637 37.362 38.000 -0.002 0.000 1.041 146 I HN 0.842 nan 8.210 nan 0.000 0.415 147 E N 1.369 121.567 120.200 -0.003 0.000 2.047 147 E HA -0.229 4.120 4.350 -0.002 0.000 0.191 147 E C 2.132 178.728 176.600 -0.006 0.000 0.987 147 E CA 1.292 57.691 56.400 -0.001 0.000 0.799 147 E CB -0.037 29.663 29.700 0.001 0.000 0.752 147 E HN 0.614 nan 8.360 nan 0.000 0.449 148 E N -0.072 120.122 120.200 -0.010 0.000 2.265 148 E HA -0.217 4.132 4.350 -0.002 0.000 0.196 148 E C 2.064 178.646 176.600 -0.030 0.000 0.996 148 E CA 0.685 57.074 56.400 -0.019 0.000 0.832 148 E CB 0.051 29.742 29.700 -0.016 0.000 0.756 148 E HN -0.015 nan 8.360 nan 0.000 0.491 149 R N 1.311 121.795 120.500 -0.027 0.000 2.080 149 R HA -0.042 4.297 4.340 -0.002 0.000 0.222 149 R C 1.577 177.862 176.300 -0.025 0.000 1.107 149 R CA 1.287 57.363 56.100 -0.040 0.000 0.980 149 R CB -0.051 30.225 30.300 -0.041 0.000 0.879 149 R HN 0.062 nan 8.270 nan 0.000 0.439 150 E N 0.296 120.492 120.200 -0.006 0.000 2.171 150 E HA -0.207 4.142 4.350 -0.002 0.000 0.197 150 E C 1.602 178.212 176.600 0.017 0.000 0.997 150 E CA 1.360 57.769 56.400 0.014 0.000 0.810 150 E CB -0.016 29.693 29.700 0.014 0.000 0.738 150 E HN 0.250 nan 8.360 nan 0.000 0.467 151 K N 0.144 120.542 120.400 -0.003 0.000 2.360 151 K HA -0.105 4.214 4.320 -0.002 0.000 0.201 151 K C 1.607 178.192 176.600 -0.025 0.000 1.046 151 K CA 0.682 56.960 56.287 -0.015 0.000 0.940 151 K CB 0.110 32.584 32.500 -0.043 0.000 0.748 151 K HN 0.142 nan 8.250 nan 0.000 0.465 152 L N 0.177 121.393 121.223 -0.012 0.000 2.477 152 L HA 0.045 4.384 4.340 -0.002 0.000 0.220 152 L C 0.083 177.055 176.870 0.170 0.000 1.106 152 L CA -0.215 54.635 54.840 0.018 0.000 0.851 152 L CB -0.019 42.014 42.059 -0.043 0.000 0.994 152 L HN 0.028 nan 8.230 nan 0.000 0.462 153 D N 1.070 121.563 120.400 0.155 0.000 2.472 153 D HA 0.186 4.825 4.640 -0.002 0.000 0.237 153 D C 1.274 177.594 176.300 0.033 0.000 1.141 153 D CA 1.416 55.507 54.000 0.152 0.000 0.875 153 D CB 0.951 41.814 40.800 0.105 0.000 1.192 153 D HN 0.260 nan 8.370 nan 0.000 0.450 154 G N 1.233 109.989 108.800 -0.074 0.000 2.168 154 G HA2 -0.274 3.685 3.960 -0.002 0.000 0.263 154 G HA3 -0.274 3.685 3.960 -0.002 0.000 0.263 154 G C 0.785 175.638 174.900 -0.077 0.000 0.977 154 G CA 0.658 45.705 45.100 -0.088 0.000 0.659 154 G HN 0.488 nan 8.290 nan 0.000 0.533 155 L N -2.119 119.054 121.223 -0.084 0.000 2.713 155 L HA 0.203 4.542 4.340 -0.002 0.000 0.223 155 L C 2.272 179.096 176.870 -0.075 0.000 1.040 155 L CA 0.626 55.440 54.840 -0.044 0.000 0.894 155 L CB -0.530 41.531 42.059 0.002 0.000 1.361 155 L HN 0.287 nan 8.230 nan 0.000 0.490 156 Y N 0.831 121.074 120.300 -0.096 0.000 2.439 156 Y HA 0.008 4.558 4.550 -0.001 0.000 0.292 156 Y C 1.807 177.676 175.900 -0.052 0.000 1.130 156 Y CA 0.740 58.777 58.100 -0.105 0.000 1.254 156 Y CB -0.686 37.700 38.460 -0.124 0.000 1.000 156 Y HN 0.083 nan 8.280 nan 0.000 0.554 157 E N 0.518 120.305 120.200 -0.689 0.000 2.347 157 E HA -0.044 4.305 4.350 -0.002 0.000 0.196 157 E C 0.869 177.350 176.600 -0.199 0.000 1.008 157 E CA 0.557 56.642 56.400 -0.524 0.000 0.852 157 E CB -0.370 29.004 29.700 -0.543 0.000 0.783 157 E HN 0.465 nan 8.360 nan 0.000 0.505 158 C N 0.805 120.022 119.300 -0.138 0.000 2.502 158 C HA -0.080 4.379 4.460 -0.002 0.000 0.404 158 C C 1.583 176.548 174.990 -0.042 0.000 1.409 158 C CA -0.300 58.674 59.018 -0.073 0.000 1.648 158 C CB -0.428 27.284 27.740 -0.048 0.000 2.571 158 C HN 0.343 nan 8.230 nan 0.000 0.601 159 I N 4.985 125.537 120.570 -0.031 0.000 3.783 159 I HA 0.187 4.356 4.170 -0.002 0.000 0.310 159 I C 1.591 177.716 176.117 0.013 0.000 1.274 159 I CA 0.587 61.881 61.300 -0.009 0.000 1.294 159 I CB -0.772 37.221 38.000 -0.013 0.000 1.051 159 I HN 0.869 nan 8.210 nan 0.000 0.435 160 L N 0.337 121.571 121.223 0.019 0.000 3.608 160 L HA -0.291 4.049 4.340 -0.002 0.000 0.422 160 L C 1.765 178.680 176.870 0.075 0.000 1.260 160 L CA 0.252 55.159 54.840 0.113 0.000 0.889 160 L CB -2.352 39.769 42.059 0.103 0.000 1.821 160 L HN 0.427 nan 8.230 nan 0.000 0.884 161 C N -2.033 117.253 119.300 -0.023 0.000 2.468 161 C HA 0.545 5.005 4.460 -0.002 0.000 0.277 161 C C 2.126 176.963 174.990 -0.254 0.000 1.400 161 C CA 0.365 59.328 59.018 -0.092 0.000 1.770 161 C CB -0.074 27.628 27.740 -0.063 0.000 1.905 161 C HN 1.625 nan 8.230 nan 0.000 0.519 162 A N -1.233 121.376 122.820 -0.351 0.000 3.021 162 A HA -0.264 4.055 4.320 -0.002 0.000 0.257 162 A C 1.396 178.768 177.584 -0.352 0.000 1.277 162 A CA 1.013 52.657 52.037 -0.655 0.000 1.012 162 A CB -2.618 15.592 19.000 -1.316 0.000 1.147 162 A HN 0.804 nan 8.150 nan 0.000 0.861 163 C N -0.655 118.525 119.300 -0.200 0.000 2.432 163 C HA -0.203 4.256 4.460 -0.002 0.000 0.277 163 C C 2.987 177.911 174.990 -0.111 0.000 1.249 163 C CA 1.631 60.576 59.018 -0.123 0.000 1.725 163 C CB -1.746 25.946 27.740 -0.080 0.000 2.028 163 C HN 1.230 nan 8.230 nan 0.000 0.477 164 C N 0.054 119.283 119.300 -0.118 0.000 2.496 164 C HA -0.060 4.399 4.460 -0.002 0.000 0.281 164 C C 2.845 177.738 174.990 -0.162 0.000 1.250 164 C CA 1.398 60.349 59.018 -0.112 0.000 1.717 164 C CB -1.581 26.104 27.740 -0.091 0.000 2.082 164 C HN 0.534 nan 8.230 nan 0.000 0.472 165 S N 0.394 115.951 115.700 -0.238 0.000 2.387 165 S HA -0.186 4.283 4.470 -0.002 0.000 0.230 165 S C 1.903 176.277 174.600 -0.377 0.000 1.035 165 S CA 2.129 60.051 58.200 -0.462 0.000 1.014 165 S CB -0.830 61.917 63.200 -0.755 0.000 0.836 165 S HN 0.794 nan 8.310 nan 0.000 0.466 166 T N 1.142 115.578 114.554 -0.198 0.000 3.148 166 T HA 0.072 4.421 4.350 -0.002 0.000 0.253 166 T C 1.597 176.445 174.700 0.247 0.000 1.134 166 T CA 0.888 63.041 62.100 0.088 0.000 1.051 166 T CB -0.238 68.630 68.868 -0.001 0.000 0.959 166 T HN 0.520 nan 8.240 nan 0.000 0.525 167 S N -1.319 114.392 115.700 0.018 0.000 2.540 167 S HA 0.175 4.644 4.470 -0.002 0.000 0.222 167 S C 0.759 175.106 174.600 -0.421 0.000 1.008 167 S CA -0.538 57.642 58.200 -0.034 0.000 0.939 167 S CB -0.394 62.787 63.200 -0.033 0.000 0.865 167 S HN 0.408 nan 8.310 nan 0.000 0.499 168 C N 3.870 122.899 119.300 -0.451 0.000 2.464 168 C HA 0.559 5.018 4.460 -0.002 0.000 0.370 168 C C -1.236 173.153 174.990 -1.003 0.000 1.267 168 C CA -1.685 57.029 59.018 -0.506 0.000 1.781 168 C CB 0.680 28.329 27.740 -0.151 0.000 2.431 168 C HN 0.351 nan 8.230 nan 0.000 0.556 169 P HA -0.094 nan 4.420 nan 0.000 0.218 169 P C 1.734 178.571 177.300 -0.772 0.000 1.148 169 P CA 1.439 63.775 63.100 -1.273 0.000 0.822 169 P CB 0.123 31.463 31.700 -0.600 0.000 0.784 170 S N -1.850 113.662 115.700 -0.314 0.000 2.382 170 S HA -0.197 4.272 4.470 -0.002 0.000 0.228 170 S C 1.746 176.373 174.600 0.045 0.000 1.027 170 S CA 0.973 59.114 58.200 -0.098 0.000 0.991 170 S CB -1.095 61.940 63.200 -0.276 0.000 0.823 170 S HN 0.199 nan 8.310 nan 0.000 0.469 171 Y N 0.445 120.718 120.300 -0.044 0.000 2.439 171 Y HA -0.080 4.469 4.550 -0.001 0.000 0.292 171 Y C 1.639 177.511 175.900 -0.047 0.000 1.130 171 Y CA 0.761 58.905 58.100 0.074 0.000 1.254 171 Y CB -0.065 38.412 38.460 0.029 0.000 1.000 171 Y HN 0.276 nan 8.280 nan 0.000 0.554 172 W N -0.879 120.147 121.300 -0.456 0.000 2.413 172 W HA -0.125 4.534 4.660 -0.002 0.000 0.315 172 W C 2.045 178.023 176.519 -0.902 0.000 1.186 172 W CA 0.689 57.409 57.345 -1.041 0.000 1.326 172 W CB -1.688 26.935 29.460 -1.395 0.000 1.153 172 W HN 0.158 nan 8.180 nan 0.000 0.489 173 W N -0.086 121.192 121.300 -0.036 0.000 2.425 173 W HA -0.120 4.540 4.660 -0.001 0.000 0.277 173 W C 0.771 177.303 176.519 0.020 0.000 1.231 173 W CA 0.691 58.038 57.345 0.003 0.000 1.248 173 W CB -0.768 28.732 29.460 0.067 0.000 1.117 173 W HN -0.113 nan 8.180 nan 0.000 0.568 174 N N -1.018 117.793 118.700 0.185 0.000 2.466 174 N HA 0.136 4.875 4.740 -0.002 0.000 0.272 174 N C 1.281 176.815 175.510 0.041 0.000 1.455 174 N CA 0.149 53.302 53.050 0.171 0.000 0.875 174 N CB 0.674 39.356 38.487 0.325 0.000 1.372 174 N HN 0.014 nan 8.380 nan 0.000 0.492 175 G N 1.048 109.735 108.800 -0.189 0.000 2.485 175 G HA2 -0.327 3.632 3.960 -0.002 0.000 0.221 175 G HA3 -0.327 3.632 3.960 -0.002 0.000 0.221 175 G C 1.350 176.097 174.900 -0.256 0.000 1.115 175 G CA 1.355 46.115 45.100 -0.567 0.000 0.751 175 G HN 0.460 nan 8.290 nan 0.000 0.567 176 D N 0.891 121.241 120.400 -0.084 0.000 2.097 176 D HA -0.066 4.573 4.640 -0.002 0.000 0.197 176 D C 1.992 178.272 176.300 -0.033 0.000 0.984 176 D CA 1.149 55.126 54.000 -0.038 0.000 0.826 176 D CB -0.394 40.390 40.800 -0.026 0.000 0.973 176 D HN 0.346 nan 8.370 nan 0.000 0.460 177 K N -1.766 118.612 120.400 -0.037 0.000 2.367 177 K HA 0.073 4.393 4.320 -0.002 0.000 0.195 177 K C -0.197 176.524 176.600 0.202 0.000 1.060 177 K CA -0.330 55.946 56.287 -0.018 0.000 1.022 177 K CB 0.504 32.798 32.500 -0.343 0.000 0.894 177 K HN 0.090 nan 8.250 nan 0.000 0.540 178 Y N 1.343 121.707 120.300 0.107 0.000 2.326 178 Y HA 0.171 4.720 4.550 -0.001 0.000 0.337 178 Y C 0.704 176.721 175.900 0.194 0.000 1.023 178 Y CA -1.012 57.189 58.100 0.169 0.000 1.143 178 Y CB 0.597 39.168 38.460 0.185 0.000 1.183 178 Y HN -0.128 nan 8.280 nan 0.000 0.485 179 L N 5.109 126.129 121.223 -0.338 0.000 2.156 179 L HA 0.122 4.461 4.340 -0.002 0.000 0.208 179 L C 1.239 177.869 176.870 -0.400 0.000 1.095 179 L CA 0.984 55.664 54.840 -0.265 0.000 0.770 179 L CB -0.893 41.069 42.059 -0.162 0.000 0.914 179 L HN 1.018 nan 8.230 nan 0.000 0.439 180 G N -0.771 107.380 108.800 -1.082 0.000 2.712 180 G HA2 -0.167 3.792 3.960 -0.002 0.000 0.686 180 G HA3 -0.167 3.792 3.960 -0.002 0.000 0.686 180 G C -2.118 172.576 174.900 -0.342 0.000 1.321 180 G CA -0.372 44.310 45.100 -0.696 0.000 0.813 180 G HN -0.014 nan 8.290 nan 0.000 0.599 181 P HA -0.156 nan 4.420 nan 0.000 0.215 181 P C 2.191 179.444 177.300 -0.079 0.000 1.157 181 P CA 2.987 66.032 63.100 -0.093 0.000 0.874 181 P CB -0.211 31.445 31.700 -0.073 0.000 0.790 182 A N 0.119 122.895 122.820 -0.073 0.000 1.859 182 A HA -0.206 4.113 4.320 -0.002 0.000 0.218 182 A C 2.548 180.104 177.584 -0.048 0.000 1.209 182 A CA 2.903 54.931 52.037 -0.015 0.000 0.639 182 A CB -1.798 17.291 19.000 0.150 0.000 0.835 182 A HN 0.092 nan 8.150 nan 0.000 0.450 183 V N -0.013 119.834 119.914 -0.112 0.000 2.427 183 V HA -0.230 3.889 4.120 -0.002 0.000 0.248 183 V C 2.563 178.658 176.094 0.001 0.000 1.051 183 V CA 1.824 64.089 62.300 -0.057 0.000 1.048 183 V CB -0.797 30.951 31.823 -0.125 0.000 0.666 183 V HN 0.540 nan 8.190 nan 0.000 0.456 184 L N -1.054 120.142 121.223 -0.046 0.000 2.046 184 L HA -0.228 4.111 4.340 -0.002 0.000 0.208 184 L C 2.536 179.434 176.870 0.047 0.000 1.077 184 L CA 1.902 56.733 54.840 -0.014 0.000 0.747 184 L CB -0.450 41.582 42.059 -0.046 0.000 0.896 184 L HN 0.333 nan 8.230 nan 0.000 0.432 185 M N -0.886 118.736 119.600 0.037 0.000 2.202 185 M HA -0.233 4.246 4.480 -0.002 0.000 0.262 185 M C 2.241 178.622 176.300 0.134 0.000 1.063 185 M CA 1.551 56.901 55.300 0.083 0.000 1.097 185 M CB 0.002 32.624 32.600 0.037 0.000 1.382 185 M HN 0.276 nan 8.290 nan 0.000 0.413 186 Q N -0.469 119.410 119.800 0.131 0.000 2.137 186 Q HA 0.025 4.364 4.340 -0.002 0.000 0.198 186 Q C 2.110 178.269 176.000 0.264 0.000 0.960 186 Q CA 1.571 57.492 55.803 0.198 0.000 0.847 186 Q CB -0.546 28.393 28.738 0.334 0.000 0.915 186 Q HN 0.621 nan 8.270 nan 0.000 0.448 187 A N 0.030 122.978 122.820 0.213 0.000 1.933 187 A HA -0.215 4.104 4.320 -0.002 0.000 0.218 187 A C 1.971 179.673 177.584 0.197 0.000 1.175 187 A CA 1.405 53.556 52.037 0.190 0.000 0.628 187 A CB -0.784 18.274 19.000 0.097 0.000 0.814 187 A HN 0.399 nan 8.150 nan 0.000 0.444 188 Y N 0.226 120.553 120.300 0.044 0.000 2.242 188 Y HA -0.129 4.420 4.550 -0.001 0.000 0.291 188 Y C 2.479 178.374 175.900 -0.008 0.000 1.137 188 Y CA 1.716 59.824 58.100 0.013 0.000 1.181 188 Y CB -0.293 38.164 38.460 -0.006 0.000 0.989 188 Y HN 0.259 nan 8.280 nan 0.000 0.527 189 R N -0.445 120.008 120.500 -0.079 0.000 2.117 189 R HA -0.237 4.102 4.340 -0.002 0.000 0.243 189 R C 1.667 177.715 176.300 -0.420 0.000 1.143 189 R CA 2.344 58.263 56.100 -0.303 0.000 0.968 189 R CB -0.890 29.212 30.300 -0.332 0.000 0.863 189 R HN 0.535 nan 8.270 nan 0.000 0.444 190 W N -0.318 120.930 121.300 -0.086 0.000 2.640 190 W HA 0.140 4.799 4.660 -0.002 0.000 0.268 190 W C 2.302 178.754 176.519 -0.112 0.000 1.263 190 W CA -0.101 57.190 57.345 -0.090 0.000 1.344 190 W CB -0.153 29.250 29.460 -0.095 0.000 1.093 190 W HN -0.014 nan 8.180 nan 0.000 0.603 191 M N 0.524 120.156 119.600 0.054 0.000 2.065 191 M HA -0.200 4.279 4.480 -0.002 0.000 0.259 191 M C 2.007 178.246 176.300 -0.102 0.000 1.069 191 M CA 1.555 56.842 55.300 -0.022 0.000 1.110 191 M CB -0.637 31.951 32.600 -0.020 0.000 1.328 191 M HN -0.028 nan 8.290 nan 0.000 0.405 192 I N -1.612 118.798 120.570 -0.266 0.000 3.793 192 I HA 0.100 4.269 4.170 -0.002 0.000 0.315 192 I C 0.084 176.102 176.117 -0.165 0.000 1.275 192 I CA 0.420 61.571 61.300 -0.247 0.000 1.214 192 I CB -1.307 36.453 38.000 -0.400 0.000 1.018 192 I HN -0.003 nan 8.210 nan 0.000 0.439 193 D N 2.292 122.615 120.400 -0.128 0.000 2.346 193 D HA 0.007 4.646 4.640 -0.002 0.000 0.260 193 D C 1.517 177.806 176.300 -0.018 0.000 1.252 193 D CA 0.588 54.540 54.000 -0.080 0.000 0.895 193 D CB 1.318 42.077 40.800 -0.068 0.000 1.097 193 D HN 0.390 nan 8.370 nan 0.000 0.489 194 S N 4.096 119.778 115.700 -0.029 0.000 2.440 194 S HA -0.184 4.285 4.470 -0.002 0.000 0.238 194 S C 1.537 176.129 174.600 -0.014 0.000 1.010 194 S CA 0.684 58.873 58.200 -0.019 0.000 0.972 194 S CB -0.044 63.144 63.200 -0.020 0.000 0.774 194 S HN 0.541 nan 8.310 nan 0.000 0.501 195 R N 0.926 121.426 120.500 0.000 0.000 2.240 195 R HA 0.226 4.565 4.340 -0.002 0.000 0.203 195 R C 0.012 176.300 176.300 -0.020 0.000 1.011 195 R CA 0.644 56.723 56.100 -0.035 0.000 1.007 195 R CB -0.259 30.051 30.300 0.018 0.000 0.911 195 R HN 0.460 nan 8.270 nan 0.000 0.468 196 D N 0.395 120.831 120.400 0.061 0.000 2.312 196 D HA 0.014 4.653 4.640 -0.002 0.000 0.252 196 D C -0.051 176.305 176.300 0.092 0.000 1.150 196 D CA -0.075 53.987 54.000 0.103 0.000 0.870 196 D CB 1.043 41.950 40.800 0.179 0.000 1.153 196 D HN -0.122 nan 8.370 nan 0.000 0.457 197 D N 2.750 123.244 120.400 0.157 0.000 2.349 197 D HA 0.036 4.675 4.640 -0.002 0.000 0.214 197 D C 0.141 176.542 176.300 0.169 0.000 1.063 197 D CA 0.160 54.249 54.000 0.149 0.000 0.847 197 D CB 0.143 41.032 40.800 0.148 0.000 0.933 197 D HN 0.388 nan 8.370 nan 0.000 0.513 198 F N 0.409 120.333 119.950 -0.043 0.000 2.772 198 F HA 0.147 4.673 4.527 -0.002 0.000 0.302 198 F C 1.828 177.590 175.800 -0.064 0.000 1.136 198 F CA -0.137 57.830 58.000 -0.054 0.000 1.322 198 F CB 0.045 39.002 39.000 -0.072 0.000 0.967 198 F HN -0.219 nan 8.300 nan 0.000 0.513 199 T N -1.020 113.560 114.554 0.044 0.000 2.684 199 T HA -0.267 4.082 4.350 -0.002 0.000 0.267 199 T C 2.003 176.640 174.700 -0.105 0.000 1.036 199 T CA 1.862 63.953 62.100 -0.015 0.000 1.148 199 T CB -0.117 68.738 68.868 -0.022 0.000 0.863 199 T HN 0.425 nan 8.240 nan 0.000 0.436 200 E N 0.899 121.019 120.200 -0.133 0.000 2.051 200 E HA -0.198 4.151 4.350 -0.002 0.000 0.192 200 E C 2.338 178.814 176.600 -0.207 0.000 0.991 200 E CA 1.285 57.552 56.400 -0.222 0.000 0.799 200 E CB 0.015 29.665 29.700 -0.083 0.000 0.748 200 E HN 0.620 nan 8.360 nan 0.000 0.449 201 E N 0.420 120.558 120.200 -0.103 0.000 2.274 201 E HA -0.170 4.179 4.350 -0.002 0.000 0.194 201 E C 1.974 178.563 176.600 -0.019 0.000 0.996 201 E CA 0.559 56.937 56.400 -0.037 0.000 0.840 201 E CB -0.298 29.404 29.700 0.004 0.000 0.772 201 E HN 0.259 nan 8.360 nan 0.000 0.491 202 R N 0.325 120.808 120.500 -0.027 0.000 2.115 202 R HA 0.106 4.445 4.340 -0.002 0.000 0.226 202 R C 2.507 178.765 176.300 -0.071 0.000 1.100 202 R CA 0.704 56.785 56.100 -0.032 0.000 0.980 202 R CB -0.144 30.151 30.300 -0.009 0.000 0.875 202 R HN 0.167 nan 8.270 nan 0.000 0.445 203 L N -0.365 120.760 121.223 -0.164 0.000 2.131 203 L HA 0.013 4.352 4.340 -0.002 0.000 0.206 203 L C 2.472 179.266 176.870 -0.127 0.000 1.087 203 L CA 0.750 55.456 54.840 -0.224 0.000 0.767 203 L CB -0.327 41.395 42.059 -0.562 0.000 0.917 203 L HN 0.176 nan 8.230 nan 0.000 0.441 204 A N -0.039 122.718 122.820 -0.106 0.000 2.070 204 A HA -0.236 4.083 4.320 -0.002 0.000 0.220 204 A C 2.230 179.844 177.584 0.050 0.000 1.159 204 A CA 1.665 53.727 52.037 0.043 0.000 0.656 204 A CB -0.336 18.700 19.000 0.060 0.000 0.800 204 A HN 0.232 nan 8.150 nan 0.000 0.453 205 K N -0.067 120.342 120.400 0.016 0.000 2.283 205 K HA 0.063 4.382 4.320 -0.002 0.000 0.202 205 K C 1.164 177.785 176.600 0.035 0.000 1.048 205 K CA 0.991 57.292 56.287 0.023 0.000 0.948 205 K CB -0.344 32.155 32.500 -0.001 0.000 0.742 205 K HN 0.490 nan 8.250 nan 0.000 0.458 206 L N 0.870 122.110 121.223 0.027 0.000 2.611 206 L HA 0.150 4.489 4.340 -0.002 0.000 0.229 206 L C 0.368 177.285 176.870 0.078 0.000 1.137 206 L CA -0.195 54.656 54.840 0.019 0.000 0.901 206 L CB 0.071 42.096 42.059 -0.056 0.000 1.098 206 L HN 0.025 nan 8.230 nan 0.000 0.456 207 Q N 2.702 122.578 119.800 0.128 0.000 3.159 207 Q HA 0.095 4.434 4.340 -0.002 0.000 0.280 207 Q C -0.651 175.458 176.000 0.181 0.000 1.403 207 Q CA 0.393 56.309 55.803 0.188 0.000 0.957 207 Q CB -0.309 28.531 28.738 0.171 0.000 1.729 207 Q HN 0.522 nan 8.270 nan 0.000 0.551 208 D N -1.410 119.123 120.400 0.221 0.000 2.643 208 D HA 0.220 4.859 4.640 -0.002 0.000 0.283 208 D C -2.401 174.056 176.300 0.262 0.000 1.242 208 D CA -1.398 52.730 54.000 0.213 0.000 0.863 208 D CB 1.432 42.354 40.800 0.204 0.000 1.382 208 D HN -0.133 nan 8.370 nan 0.000 0.444 209 P HA 0.103 nan 4.420 nan 0.000 0.233 209 P C 0.698 177.945 177.300 -0.089 0.000 1.167 209 P CA 0.549 63.662 63.100 0.022 0.000 0.770 209 P CB 0.073 31.682 31.700 -0.152 0.000 0.837 210 F N -0.398 119.651 119.950 0.165 0.000 2.514 210 F HA 0.121 4.647 4.527 -0.002 0.000 0.281 210 F C 2.563 178.491 175.800 0.213 0.000 1.060 210 F CA 0.553 58.648 58.000 0.157 0.000 1.397 210 F CB -0.683 38.398 39.000 0.136 0.000 1.129 210 F HN -0.244 nan 8.300 nan 0.000 0.620 211 S N 0.636 116.539 115.700 0.339 0.000 2.359 211 S HA -0.189 4.280 4.470 -0.002 0.000 0.224 211 S C 1.796 176.521 174.600 0.208 0.000 1.035 211 S CA 2.005 60.343 58.200 0.231 0.000 1.018 211 S CB -0.389 62.886 63.200 0.125 0.000 0.876 211 S HN 0.339 nan 8.310 nan 0.000 0.448 212 L N -1.482 119.780 121.223 0.065 0.000 2.653 212 L HA 0.399 4.739 4.340 -0.002 0.000 0.230 212 L C 0.977 177.784 176.870 -0.105 0.000 1.055 212 L CA 0.785 55.584 54.840 -0.069 0.000 0.880 212 L CB -0.179 41.642 42.059 -0.396 0.000 1.195 212 L HN 0.110 nan 8.230 nan 0.000 0.492 213 Y N -0.277 120.038 120.300 0.025 0.000 2.502 213 Y HA 0.180 4.729 4.550 -0.001 0.000 0.295 213 Y C 1.833 177.542 175.900 -0.319 0.000 1.193 213 Y CA 0.064 58.095 58.100 -0.115 0.000 1.295 213 Y CB -0.339 38.070 38.460 -0.085 0.000 1.059 213 Y HN 0.115 nan 8.280 nan 0.000 0.514 214 R N -0.489 119.806 120.500 -0.341 0.000 2.275 214 R HA 0.035 4.375 4.340 -0.002 0.000 0.199 214 R C 0.340 175.984 176.300 -1.092 0.000 0.989 214 R CA -0.232 55.425 56.100 -0.737 0.000 1.016 214 R CB -0.772 29.066 30.300 -0.770 0.000 0.918 214 R HN 0.249 nan 8.270 nan 0.000 0.473 215 C N 1.777 120.632 119.300 -0.742 0.000 2.651 215 C HA 0.081 4.540 4.460 -0.002 0.000 0.410 215 C C 0.655 175.344 174.990 -0.502 0.000 1.372 215 C CA -0.342 58.396 59.018 -0.467 0.000 1.707 215 C CB -0.441 27.231 27.740 -0.114 0.000 2.501 215 C HN 0.537 nan 8.230 nan 0.000 0.598 216 H N 3.199 122.220 119.070 -0.082 0.000 2.581 216 H HA 0.145 4.700 4.556 -0.001 0.000 0.275 216 H C 0.847 176.153 175.328 -0.037 0.000 1.126 216 H CA 0.610 56.629 56.048 -0.050 0.000 1.097 216 H CB -0.235 29.495 29.762 -0.052 0.000 1.626 216 H HN 0.895 nan 8.280 nan 0.000 0.565 217 T N 1.086 115.654 114.554 0.024 0.000 3.655 217 T HA -0.154 4.195 4.350 -0.002 0.000 0.396 217 T C 1.295 175.999 174.700 0.007 0.000 0.764 217 T CA 0.501 62.606 62.100 0.008 0.000 2.058 217 T CB -2.086 66.788 68.868 0.010 0.000 1.737 217 T HN 0.397 nan 8.240 nan 0.000 0.746 218 I N -0.063 120.503 120.570 -0.007 0.000 2.716 218 I HA 0.075 4.244 4.170 -0.002 0.000 0.259 218 I C 1.833 177.927 176.117 -0.038 0.000 1.172 218 I CA 0.405 61.691 61.300 -0.024 0.000 1.478 218 I CB -0.046 37.922 38.000 -0.052 0.000 1.104 218 I HN 0.498 nan 8.210 nan 0.000 0.439 219 M N 0.101 119.675 119.600 -0.042 0.000 2.872 219 M HA -0.293 4.186 4.480 -0.002 0.000 0.200 219 M C 0.816 177.086 176.300 -0.049 0.000 0.582 219 M CA 0.599 55.875 55.300 -0.041 0.000 0.706 219 M CB -2.453 30.129 32.600 -0.029 0.000 2.560 219 M HN 0.450 nan 8.290 nan 0.000 0.476 220 N N -0.076 118.581 118.700 -0.070 0.000 2.188 220 N HA -0.123 4.616 4.740 -0.002 0.000 0.184 220 N C 1.685 177.153 175.510 -0.070 0.000 1.018 220 N CA 1.711 54.716 53.050 -0.075 0.000 0.858 220 N CB 0.091 38.508 38.487 -0.117 0.000 0.989 220 N HN 0.846 nan 8.380 nan 0.000 0.426 221 C N 0.163 119.416 119.300 -0.078 0.000 2.386 221 C HA -0.097 4.362 4.460 -0.002 0.000 0.279 221 C C 2.705 177.662 174.990 -0.056 0.000 1.208 221 C CA 0.823 59.798 59.018 -0.072 0.000 1.747 221 C CB -1.426 26.272 27.740 -0.070 0.000 2.046 221 C HN 0.279 nan 8.230 nan 0.000 0.453 222 T N 1.124 115.649 114.554 -0.048 0.000 2.720 222 T HA 0.014 4.363 4.350 -0.002 0.000 0.268 222 T C 2.049 176.728 174.700 -0.036 0.000 1.037 222 T CA 2.170 64.246 62.100 -0.041 0.000 1.144 222 T CB -1.021 67.825 68.868 -0.037 0.000 0.864 222 T HN 0.816 nan 8.240 nan 0.000 0.444 223 G N -0.296 108.484 108.800 -0.034 0.000 2.501 223 G HA2 -0.169 3.790 3.960 -0.002 0.000 0.220 223 G HA3 -0.169 3.790 3.960 -0.002 0.000 0.220 223 G C 1.513 176.397 174.900 -0.025 0.000 1.114 223 G CA 1.433 46.517 45.100 -0.027 0.000 0.757 223 G HN 0.514 nan 8.290 nan 0.000 0.559 224 T N -1.192 113.343 114.554 -0.031 0.000 2.985 224 T HA 0.102 4.451 4.350 -0.002 0.000 0.254 224 T C 1.073 175.753 174.700 -0.033 0.000 1.021 224 T CA -0.158 61.925 62.100 -0.028 0.000 0.957 224 T CB -0.474 68.377 68.868 -0.028 0.000 1.047 224 T HN 0.216 nan 8.240 nan 0.000 0.511 225 C N 4.393 123.670 119.300 -0.038 0.000 2.638 225 C HA 0.275 4.734 4.460 -0.002 0.000 0.410 225 C C -0.840 174.129 174.990 -0.036 0.000 1.404 225 C CA -1.435 57.558 59.018 -0.042 0.000 1.651 225 C CB 0.526 28.239 27.740 -0.045 0.000 2.495 225 C HN 0.359 nan 8.230 nan 0.000 0.606 226 P HA -0.038 nan 4.420 nan 0.000 0.226 226 P C 0.934 178.215 177.300 -0.032 0.000 1.153 226 P CA 1.286 64.368 63.100 -0.029 0.000 0.777 226 P CB -0.007 31.676 31.700 -0.028 0.000 0.794 227 K N -1.726 118.650 120.400 -0.041 0.000 2.358 227 K HA 0.283 4.602 4.320 -0.002 0.000 0.197 227 K C 1.344 177.913 176.600 -0.051 0.000 1.025 227 K CA 0.640 56.897 56.287 -0.049 0.000 1.104 227 K CB -0.210 32.252 32.500 -0.064 0.000 0.855 227 K HN 0.177 nan 8.250 nan 0.000 0.531 228 G N 1.801 110.576 108.800 -0.043 0.000 2.159 228 G HA2 -0.262 3.697 3.960 -0.002 0.000 0.256 228 G HA3 -0.262 3.697 3.960 -0.002 0.000 0.256 228 G C 0.230 175.104 174.900 -0.044 0.000 0.977 228 G CA 0.203 45.280 45.100 -0.039 0.000 0.652 228 G HN 0.201 nan 8.290 nan 0.000 0.531 229 L N -0.553 120.639 121.223 -0.053 0.000 2.476 229 L HA 0.396 4.735 4.340 -0.002 0.000 0.255 229 L C 1.055 177.900 176.870 -0.042 0.000 1.218 229 L CA -0.162 54.646 54.840 -0.053 0.000 0.819 229 L CB 0.538 42.559 42.059 -0.065 0.000 1.119 229 L HN 0.225 nan 8.230 nan 0.000 0.485 230 N N 0.338 119.016 118.700 -0.036 0.000 2.813 230 N HA 0.221 4.960 4.740 -0.002 0.000 0.282 230 N C -1.968 173.518 175.510 -0.040 0.000 1.748 230 N CA -1.239 51.790 53.050 -0.035 0.000 0.860 230 N CB 0.907 39.377 38.487 -0.029 0.000 1.204 230 N HN 0.352 nan 8.380 nan 0.000 0.490 231 P HA -0.073 nan 4.420 nan 0.000 0.217 231 P C 1.467 178.731 177.300 -0.060 0.000 1.150 231 P CA 1.099 64.173 63.100 -0.044 0.000 0.832 231 P CB 0.164 31.838 31.700 -0.043 0.000 0.787 232 G N 0.788 109.555 108.800 -0.055 0.000 2.422 232 G HA2 -0.276 3.683 3.960 -0.002 0.000 0.218 232 G HA3 -0.276 3.683 3.960 -0.002 0.000 0.218 232 G C 1.719 176.573 174.900 -0.077 0.000 1.146 232 G CA 1.263 46.329 45.100 -0.056 0.000 0.769 232 G HN 0.311 nan 8.290 nan 0.000 0.547 233 K N 1.131 121.484 120.400 -0.079 0.000 2.148 233 K HA 0.209 4.528 4.320 -0.002 0.000 0.204 233 K C 2.520 179.009 176.600 -0.185 0.000 1.050 233 K CA 1.581 57.809 56.287 -0.097 0.000 0.942 233 K CB -0.496 31.965 32.500 -0.064 0.000 0.724 233 K HN 0.158 nan 8.250 nan 0.000 0.446 234 A N 0.844 123.534 122.820 -0.217 0.000 1.930 234 A HA -0.025 4.294 4.320 -0.002 0.000 0.217 234 A C 2.193 179.479 177.584 -0.498 0.000 1.175 234 A CA 1.464 53.223 52.037 -0.463 0.000 0.627 234 A CB -0.599 18.270 19.000 -0.218 0.000 0.815 234 A HN 0.353 nan 8.150 nan 0.000 0.443 235 I N -0.059 120.368 120.570 -0.240 0.000 2.163 235 I HA -0.328 3.841 4.170 -0.002 0.000 0.243 235 I C 2.985 179.005 176.117 -0.161 0.000 1.085 235 I CA 1.212 62.415 61.300 -0.162 0.000 1.347 235 I CB -0.366 37.590 38.000 -0.075 0.000 1.044 235 I HN 0.359 nan 8.210 nan 0.000 0.408 236 A N 0.076 122.811 122.820 -0.142 0.000 1.940 236 A HA -0.269 4.050 4.320 -0.002 0.000 0.219 236 A C 2.184 179.695 177.584 -0.121 0.000 1.176 236 A CA 2.052 54.030 52.037 -0.098 0.000 0.631 236 A CB -0.536 18.419 19.000 -0.075 0.000 0.814 236 A HN 0.389 nan 8.150 nan 0.000 0.446 237 E N -0.252 119.803 120.200 -0.242 0.000 2.152 237 E HA -0.028 4.321 4.350 -0.002 0.000 0.192 237 E C 1.713 178.204 176.600 -0.182 0.000 0.983 237 E CA 0.735 56.985 56.400 -0.251 0.000 0.818 237 E CB -0.255 29.170 29.700 -0.458 0.000 0.758 237 E HN 0.693 nan 8.360 nan 0.000 0.467 238 I N 0.388 120.811 120.570 -0.246 0.000 2.163 238 I HA -0.280 3.889 4.170 -0.002 0.000 0.240 238 I C 2.123 178.241 176.117 0.000 0.000 1.081 238 I CA 1.131 62.395 61.300 -0.061 0.000 1.353 238 I CB -0.197 37.759 38.000 -0.073 0.000 1.054 238 I HN 0.011 nan 8.210 nan 0.000 0.407 239 K N 0.811 121.201 120.400 -0.017 0.000 2.160 239 K HA -0.219 4.100 4.320 -0.002 0.000 0.206 239 K C 2.104 178.767 176.600 0.105 0.000 1.047 239 K CA 1.424 57.752 56.287 0.068 0.000 0.930 239 K CB -0.100 32.450 32.500 0.084 0.000 0.720 239 K HN 0.305 nan 8.250 nan 0.000 0.450 240 K N 0.226 120.665 120.400 0.065 0.000 2.062 240 K HA -0.023 4.296 4.320 -0.002 0.000 0.205 240 K C 2.168 178.838 176.600 0.115 0.000 1.051 240 K CA 1.201 57.534 56.287 0.077 0.000 0.941 240 K CB -0.034 32.496 32.500 0.050 0.000 0.719 240 K HN 0.152 nan 8.250 nan 0.000 0.440 241 M N 0.225 119.902 119.600 0.128 0.000 2.159 241 M HA -0.133 4.346 4.480 -0.002 0.000 0.263 241 M C 2.228 178.698 176.300 0.283 0.000 1.063 241 M CA 1.259 56.663 55.300 0.173 0.000 1.110 241 M CB -0.267 32.421 32.600 0.146 0.000 1.374 241 M HN 0.138 nan 8.290 nan 0.000 0.411 242 M N -0.050 119.703 119.600 0.254 0.000 2.149 242 M HA -0.145 4.335 4.480 -0.002 0.000 0.261 242 M C 2.263 178.766 176.300 0.338 0.000 1.064 242 M CA 1.673 57.198 55.300 0.375 0.000 1.102 242 M CB -1.135 31.631 32.600 0.277 0.000 1.369 242 M HN 0.335 nan 8.290 nan 0.000 0.408 243 A N -0.576 122.366 122.820 0.204 0.000 2.132 243 A HA -0.002 4.317 4.320 -0.002 0.000 0.213 243 A C 2.030 179.639 177.584 0.042 0.000 1.154 243 A CA 1.492 53.587 52.037 0.097 0.000 0.753 243 A CB -0.526 18.521 19.000 0.079 0.000 0.826 243 A HN 0.575 nan 8.150 nan 0.000 0.469 244 T N -3.550 111.062 114.554 0.096 0.000 2.969 244 T HA 0.188 4.537 4.350 -0.002 0.000 0.250 244 T C 0.632 175.374 174.700 0.072 0.000 1.021 244 T CA 0.137 62.276 62.100 0.065 0.000 1.003 244 T CB -0.662 68.255 68.868 0.082 0.000 1.040 244 T HN 0.487 nan 8.240 nan 0.000 0.492 245 Y N 2.882 123.204 120.300 0.036 0.000 2.442 245 Y HA 0.601 5.151 4.550 -0.001 0.000 0.330 245 Y C -0.090 175.823 175.900 0.022 0.000 1.129 245 Y CA -1.408 56.709 58.100 0.029 0.000 1.365 245 Y CB 0.590 39.069 38.460 0.033 0.000 1.233 245 Y HN -0.244 nan 8.280 nan 0.000 0.529 246 K N 3.303 123.680 120.400 -0.039 0.000 2.168 246 K HA 0.286 4.605 4.320 -0.002 0.000 0.239 246 K C -0.271 176.308 176.600 -0.035 0.000 0.999 246 K CA -0.786 55.431 56.287 -0.115 0.000 0.900 246 K CB 1.232 33.704 32.500 -0.047 0.000 1.111 246 K HN 1.066 nan 8.250 nan 0.000 0.452 247 E N 0.000 120.168 120.200 -0.053 0.000 2.725 247 E HA 0.000 4.349 4.350 -0.002 0.000 0.291 247 E CA 0.000 56.398 56.400 -0.003 0.000 0.976 247 E CB 0.000 29.712 29.700 0.021 0.000 0.812 247 E HN 0.000 nan 8.360 nan 0.000 0.440