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 3dnm_1_B DATA FIRST_RESID 13 DATA SEQUENCE DTKMDPRDFL QLLKINAEKA EKNLPLDQKR AGMEALCERF PRAEGVELTL DATA SEQUENCE TDLGGVPCIR QATDGAGAAH ILYFHGGGYI SGSPSTHLVL TTQLAKQSSA DATA SEQUENCE TLWSLDYRLA PENPFPAAVD DCVAAYRALL KTAGSADRII IAGDSAGGGL DATA SEQUENCE TTASMLKAKE DGLPMPAGLV MLSPFVDLTL SRWSNSNLAD RDFLAEPDTL DATA SEQUENCE GEMSELYVGG EDRKNPLISP VYADLSGLPE MLIHVGSEEA LLSDSTTLAE DATA SEQUENCE RAGAAGVSVE LKIWPDMPHV FQMYGKFVNA ADISIKEICH WISARI 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 13 D HA 0.000 nan 4.640 nan 0.000 0.175 13 D C 0.000 176.294 176.300 -0.011 0.000 2.045 13 D CA 0.000 53.989 54.000 -0.018 0.000 0.868 13 D CB 0.000 40.784 40.800 -0.027 0.000 0.688 14 T N -0.209 114.342 114.554 -0.005 0.000 2.898 14 T HA 0.609 4.962 4.350 0.004 0.000 0.301 14 T C 0.175 174.882 174.700 0.012 0.000 1.049 14 T CA -0.428 61.678 62.100 0.009 0.000 1.095 14 T CB 1.355 70.234 68.868 0.019 0.000 0.976 14 T HN 0.004 nan 8.240 nan 0.000 0.539 15 K N 1.655 122.072 120.400 0.028 0.000 2.444 15 K HA 0.497 4.819 4.320 0.004 0.000 0.252 15 K C -0.146 176.499 176.600 0.074 0.000 0.993 15 K CA -1.070 55.242 56.287 0.042 0.000 0.847 15 K CB 1.832 34.347 32.500 0.026 0.000 1.340 15 K HN 0.565 nan 8.250 nan 0.000 0.446 16 M N 1.027 120.689 119.600 0.104 0.000 2.247 16 M HA 0.133 4.616 4.480 0.004 0.000 0.326 16 M C 0.263 176.629 176.300 0.110 0.000 1.134 16 M CA -0.362 55.016 55.300 0.130 0.000 1.136 16 M CB 0.453 33.169 32.600 0.194 0.000 1.454 16 M HN 0.464 nan 8.290 nan 0.000 0.467 17 D N 2.653 123.120 120.400 0.112 0.000 2.348 17 D HA 0.134 4.776 4.640 0.004 0.000 0.253 17 D C -1.828 174.554 176.300 0.137 0.000 1.161 17 D CA -1.568 52.490 54.000 0.097 0.000 0.876 17 D CB 1.406 42.252 40.800 0.077 0.000 1.160 17 D HN 0.181 nan 8.370 nan 0.000 0.459 18 P HA -0.201 nan 4.420 nan 0.000 0.219 18 P C 1.148 178.551 177.300 0.172 0.000 1.151 18 P CA 1.271 64.469 63.100 0.162 0.000 0.850 18 P CB 0.307 32.069 31.700 0.104 0.000 0.784 19 R N -0.476 120.093 120.500 0.115 0.000 2.093 19 R HA -0.044 4.298 4.340 0.004 0.000 0.224 19 R C 1.615 177.960 176.300 0.075 0.000 1.101 19 R CA 1.413 57.565 56.100 0.086 0.000 0.979 19 R CB -1.127 29.209 30.300 0.060 0.000 0.877 19 R HN 0.131 nan 8.270 nan 0.000 0.441 20 D N -0.874 119.578 120.400 0.088 0.000 2.317 20 D HA -0.114 4.528 4.640 0.004 0.000 0.211 20 D C 1.382 177.728 176.300 0.077 0.000 0.966 20 D CA 0.608 54.645 54.000 0.062 0.000 0.876 20 D CB -0.052 40.787 40.800 0.066 0.000 0.927 20 D HN 0.240 nan 8.370 nan 0.000 0.519 21 F N 0.999 120.937 119.950 -0.020 0.000 2.335 21 F HA 0.018 4.547 4.527 0.004 0.000 0.296 21 F C 2.020 177.774 175.800 -0.077 0.000 1.091 21 F CA 0.461 58.424 58.000 -0.062 0.000 1.399 21 F CB 0.091 39.080 39.000 -0.019 0.000 1.067 21 F HN -0.187 nan 8.300 nan 0.000 0.520 22 L N 0.300 121.414 121.223 -0.182 0.000 2.017 22 L HA -0.250 4.093 4.340 0.004 0.000 0.208 22 L C 2.523 179.249 176.870 -0.240 0.000 1.073 22 L CA 1.669 56.406 54.840 -0.171 0.000 0.745 22 L CB -0.759 41.347 42.059 0.077 0.000 0.894 22 L HN 0.222 nan 8.230 nan 0.000 0.432 23 Q N 0.135 119.823 119.800 -0.187 0.000 2.181 23 Q HA -0.249 4.093 4.340 0.004 0.000 0.205 23 Q C 1.979 177.790 176.000 -0.314 0.000 0.980 23 Q CA 1.640 57.300 55.803 -0.239 0.000 0.862 23 Q CB -0.258 28.402 28.738 -0.130 0.000 0.905 23 Q HN 0.391 nan 8.270 nan 0.000 0.429 24 L N -0.738 120.291 121.223 -0.323 0.000 2.072 24 L HA -0.003 4.339 4.340 0.004 0.000 0.205 24 L C 1.781 178.413 176.870 -0.396 0.000 1.079 24 L CA 1.469 56.117 54.840 -0.321 0.000 0.752 24 L CB -0.273 41.607 42.059 -0.298 0.000 0.906 24 L HN 0.334 nan 8.230 nan 0.000 0.436 25 L N -0.559 120.349 121.223 -0.525 0.000 2.275 25 L HA -0.173 4.170 4.340 0.004 0.000 0.215 25 L C 2.524 179.135 176.870 -0.431 0.000 1.119 25 L CA 1.042 55.631 54.840 -0.418 0.000 0.790 25 L CB -0.614 41.208 42.059 -0.395 0.000 0.919 25 L HN 0.349 nan 8.230 nan 0.000 0.443 26 K N 1.313 121.246 120.400 -0.779 0.000 1.967 26 K HA -0.150 4.172 4.320 0.004 0.000 0.212 26 K C 2.144 178.428 176.600 -0.526 0.000 1.044 26 K CA 1.309 56.894 56.287 -1.170 0.000 0.942 26 K CB -0.133 31.600 32.500 -1.277 0.000 0.726 26 K HN 0.075 nan 8.250 nan 0.000 0.440 27 I N 1.748 122.085 120.570 -0.388 0.000 2.121 27 I HA -0.447 3.725 4.170 0.004 0.000 0.243 27 I C 2.386 178.393 176.117 -0.184 0.000 1.047 27 I CA 1.944 63.103 61.300 -0.235 0.000 1.308 27 I CB -0.734 37.153 38.000 -0.188 0.000 1.015 27 I HN 0.462 nan 8.210 nan 0.000 0.410 28 N N 0.174 118.760 118.700 -0.190 0.000 2.060 28 N HA -0.243 4.499 4.740 0.004 0.000 0.195 28 N C 1.898 177.354 175.510 -0.089 0.000 1.028 28 N CA 1.484 54.459 53.050 -0.125 0.000 0.861 28 N CB -0.072 38.337 38.487 -0.129 0.000 1.029 28 N HN 0.424 nan 8.380 nan 0.000 0.428 29 A N 1.229 123.987 122.820 -0.104 0.000 1.858 29 A HA -0.173 4.150 4.320 0.004 0.000 0.216 29 A C 1.922 179.478 177.584 -0.047 0.000 1.190 29 A CA 1.346 53.359 52.037 -0.040 0.000 0.617 29 A CB -0.640 18.368 19.000 0.014 0.000 0.827 29 A HN 0.361 nan 8.150 nan 0.000 0.443 30 E N -0.314 119.833 120.200 -0.088 0.000 2.065 30 E HA -0.222 4.130 4.350 0.004 0.000 0.201 30 E C 0.755 177.326 176.600 -0.048 0.000 1.016 30 E CA 1.602 57.961 56.400 -0.069 0.000 0.818 30 E CB -0.145 29.497 29.700 -0.098 0.000 0.749 30 E HN 0.299 nan 8.360 nan 0.000 0.453 31 K N 0.193 120.560 120.400 -0.055 0.000 2.708 31 K HA 0.239 4.562 4.320 0.004 0.000 0.219 31 K C -0.647 175.938 176.600 -0.026 0.000 1.068 31 K CA -0.113 56.151 56.287 -0.039 0.000 1.212 31 K CB 0.768 33.241 32.500 -0.045 0.000 0.978 31 K HN 0.081 nan 8.250 nan 0.000 0.475 32 A N 0.657 123.466 122.820 -0.019 0.000 2.310 32 A HA 0.346 4.668 4.320 0.004 0.000 0.299 32 A C -0.548 177.037 177.584 0.002 0.000 1.147 32 A CA -0.697 51.337 52.037 -0.005 0.000 0.818 32 A CB 0.281 19.282 19.000 0.002 0.000 1.096 32 A HN 0.327 nan 8.150 nan 0.000 0.495 33 E N 2.196 122.400 120.200 0.008 0.000 2.603 33 E HA -0.047 4.305 4.350 0.004 0.000 0.242 33 E C 1.161 177.770 176.600 0.014 0.000 1.083 33 E CA 0.434 56.840 56.400 0.011 0.000 0.950 33 E CB 0.180 29.889 29.700 0.015 0.000 0.952 33 E HN 0.640 nan 8.360 nan 0.000 0.498 34 K N 3.305 123.711 120.400 0.011 0.000 1.980 34 K HA -0.215 4.108 4.320 0.004 0.000 0.223 34 K C 0.266 176.877 176.600 0.018 0.000 1.052 34 K CA 1.397 57.692 56.287 0.013 0.000 0.974 34 K CB -0.205 32.301 32.500 0.009 0.000 0.734 34 K HN 0.298 nan 8.250 nan 0.000 0.447 35 N N 1.399 120.109 118.700 0.018 0.000 2.761 35 N HA 0.156 4.898 4.740 0.004 0.000 0.317 35 N C -0.738 174.787 175.510 0.024 0.000 1.546 35 N CA -0.348 52.715 53.050 0.022 0.000 1.015 35 N CB 0.428 38.927 38.487 0.020 0.000 1.343 35 N HN 0.076 nan 8.380 nan 0.000 0.504 36 L N 1.797 123.036 121.223 0.026 0.000 2.490 36 L HA 0.238 4.580 4.340 0.004 0.000 0.274 36 L C -2.110 174.780 176.870 0.033 0.000 1.201 36 L CA -0.974 53.883 54.840 0.028 0.000 0.869 36 L CB 0.132 42.209 42.059 0.030 0.000 1.123 36 L HN 0.082 nan 8.230 nan 0.000 0.484 37 P HA -0.034 nan 4.420 nan 0.000 0.264 37 P C 0.486 177.811 177.300 0.040 0.000 1.193 37 P CA -0.242 62.878 63.100 0.034 0.000 0.763 37 P CB 0.631 32.348 31.700 0.029 0.000 0.810 38 L N 4.567 125.818 121.223 0.047 0.000 2.051 38 L HA -0.252 4.090 4.340 0.004 0.000 0.214 38 L C 1.753 178.654 176.870 0.052 0.000 1.076 38 L CA 2.253 57.126 54.840 0.056 0.000 0.758 38 L CB -1.017 41.081 42.059 0.065 0.000 0.890 38 L HN 0.459 nan 8.230 nan 0.000 0.433 39 D N -1.821 118.606 120.400 0.045 0.000 2.178 39 D HA -0.235 4.407 4.640 0.004 0.000 0.202 39 D C 1.809 178.130 176.300 0.036 0.000 0.974 39 D CA 1.261 55.285 54.000 0.040 0.000 0.841 39 D CB -0.501 40.319 40.800 0.034 0.000 0.953 39 D HN 0.563 nan 8.370 nan 0.000 0.478 40 Q N 0.271 120.092 119.800 0.035 0.000 2.049 40 Q HA -0.112 4.230 4.340 0.004 0.000 0.198 40 Q C 2.179 178.201 176.000 0.037 0.000 0.971 40 Q CA 1.148 56.971 55.803 0.032 0.000 0.833 40 Q CB -0.159 28.596 28.738 0.028 0.000 0.896 40 Q HN 0.193 nan 8.270 nan 0.000 0.434 41 K N 1.214 121.640 120.400 0.043 0.000 2.034 41 K HA -0.207 4.115 4.320 0.004 0.000 0.214 41 K C 2.056 178.688 176.600 0.053 0.000 1.051 41 K CA 1.638 57.956 56.287 0.050 0.000 0.931 41 K CB -0.036 32.499 32.500 0.058 0.000 0.715 41 K HN 0.072 nan 8.250 nan 0.000 0.446 42 R N -0.501 120.030 120.500 0.052 0.000 2.080 42 R HA -0.151 4.191 4.340 0.004 0.000 0.236 42 R C 2.416 178.739 176.300 0.038 0.000 1.137 42 R CA 1.506 57.635 56.100 0.049 0.000 0.943 42 R CB -0.650 29.677 30.300 0.044 0.000 0.846 42 R HN 0.314 nan 8.270 nan 0.000 0.431 43 A N 0.750 123.590 122.820 0.033 0.000 1.940 43 A HA -0.110 4.212 4.320 0.004 0.000 0.219 43 A C 2.385 179.987 177.584 0.030 0.000 1.176 43 A CA 1.856 53.909 52.037 0.027 0.000 0.631 43 A CB -1.044 17.970 19.000 0.024 0.000 0.814 43 A HN 0.511 nan 8.150 nan 0.000 0.446 44 G N -1.297 107.524 108.800 0.035 0.000 2.448 44 G HA2 -0.101 3.861 3.960 0.004 0.000 0.218 44 G HA3 -0.101 3.861 3.960 0.004 0.000 0.218 44 G C 1.572 176.502 174.900 0.049 0.000 1.135 44 G CA 0.942 46.064 45.100 0.038 0.000 0.784 44 G HN 0.473 nan 8.290 nan 0.000 0.543 45 M N 0.103 119.736 119.600 0.055 0.000 2.132 45 M HA -0.006 4.476 4.480 0.004 0.000 0.263 45 M C 2.469 178.805 176.300 0.060 0.000 1.065 45 M CA 1.205 56.545 55.300 0.067 0.000 1.122 45 M CB 0.003 32.644 32.600 0.069 0.000 1.365 45 M HN 0.101 nan 8.290 nan 0.000 0.411 46 E N 0.485 120.710 120.200 0.042 0.000 2.007 46 E HA -0.188 4.165 4.350 0.004 0.000 0.194 46 E C 2.054 178.676 176.600 0.037 0.000 0.999 46 E CA 1.565 57.983 56.400 0.032 0.000 0.811 46 E CB -0.737 28.974 29.700 0.017 0.000 0.762 46 E HN 0.604 nan 8.360 nan 0.000 0.450 47 A N 1.562 124.401 122.820 0.031 0.000 1.903 47 A HA -0.233 4.089 4.320 0.004 0.000 0.219 47 A C 2.279 179.880 177.584 0.027 0.000 1.191 47 A CA 1.867 53.918 52.037 0.023 0.000 0.638 47 A CB -0.814 18.197 19.000 0.018 0.000 0.823 47 A HN 0.230 nan 8.150 nan 0.000 0.451 48 L N -0.385 120.866 121.223 0.048 0.000 1.961 48 L HA -0.132 4.210 4.340 0.004 0.000 0.209 48 L C 2.385 179.318 176.870 0.105 0.000 1.075 48 L CA 2.365 57.240 54.840 0.058 0.000 0.749 48 L CB -1.015 41.105 42.059 0.101 0.000 0.890 48 L HN 0.425 nan 8.230 nan 0.000 0.433 49 C N 0.305 119.732 119.300 0.212 0.000 2.409 49 C HA -0.125 4.337 4.460 0.004 0.000 0.305 49 C C 2.510 177.641 174.990 0.236 0.000 1.488 49 C CA 1.017 60.255 59.018 0.367 0.000 1.765 49 C CB -1.850 25.980 27.740 0.151 0.000 1.649 49 C HN 0.622 nan 8.230 nan 0.000 0.581 50 E N 0.080 120.345 120.200 0.109 0.000 2.478 50 E HA -0.007 4.345 4.350 0.004 0.000 0.194 50 E C 1.688 178.301 176.600 0.023 0.000 1.045 50 E CA 0.242 56.675 56.400 0.054 0.000 0.868 50 E CB 0.109 29.823 29.700 0.024 0.000 0.885 50 E HN 0.349 nan 8.360 nan 0.000 0.505 51 R N -0.379 120.108 120.500 -0.022 0.000 2.552 51 R HA 0.239 4.581 4.340 0.004 0.000 0.314 51 R C -1.184 174.991 176.300 -0.207 0.000 1.041 51 R CA -0.083 55.948 56.100 -0.114 0.000 1.076 51 R CB -0.048 30.155 30.300 -0.162 0.000 1.290 51 R HN -0.049 nan 8.270 nan 0.000 0.563 52 F N 0.256 120.192 119.950 -0.023 0.000 2.443 52 F HA 0.419 4.948 4.527 0.003 0.000 0.335 52 F C -1.675 174.080 175.800 -0.074 0.000 1.104 52 F CA -2.966 55.005 58.000 -0.049 0.000 1.013 52 F CB 1.351 40.313 39.000 -0.064 0.000 1.136 52 F HN -0.099 nan 8.300 nan 0.000 0.470 53 P HA 0.033 nan 4.420 nan 0.000 0.260 53 P C -0.718 176.582 177.300 -0.000 0.000 1.207 53 P CA 0.049 63.163 63.100 0.024 0.000 0.780 53 P CB 0.202 31.895 31.700 -0.013 0.000 0.789 54 R N 3.227 123.719 120.500 -0.014 0.000 2.298 54 R HA 0.359 4.701 4.340 0.004 0.000 0.310 54 R C 0.329 176.599 176.300 -0.049 0.000 1.068 54 R CA -0.586 55.491 56.100 -0.038 0.000 0.957 54 R CB 0.472 30.751 30.300 -0.036 0.000 1.003 54 R HN 0.414 nan 8.270 nan 0.000 0.454 55 A N 3.627 126.408 122.820 -0.065 0.000 2.550 55 A HA -0.097 4.225 4.320 0.004 0.000 0.263 55 A C 0.746 178.299 177.584 -0.053 0.000 1.065 55 A CA 0.234 52.234 52.037 -0.061 0.000 0.786 55 A CB -0.219 18.739 19.000 -0.071 0.000 0.985 55 A HN 0.645 nan 8.150 nan 0.000 0.518 56 E N 2.269 122.442 120.200 -0.045 0.000 2.376 56 E HA 0.290 4.643 4.350 0.004 0.000 0.266 56 E C 1.233 177.809 176.600 -0.039 0.000 1.009 56 E CA 1.314 57.690 56.400 -0.039 0.000 0.902 56 E CB 0.394 30.074 29.700 -0.034 0.000 0.972 56 E HN 1.439 nan 8.360 nan 0.000 0.439 57 G N 3.179 111.956 108.800 -0.039 0.000 2.259 57 G HA2 -0.255 3.708 3.960 0.004 0.000 0.217 57 G HA3 -0.255 3.708 3.960 0.004 0.000 0.217 57 G C 0.105 174.977 174.900 -0.046 0.000 1.001 57 G CA 0.019 45.096 45.100 -0.039 0.000 0.627 57 G HN 0.509 nan 8.290 nan 0.000 0.501 58 V N 3.139 123.021 119.914 -0.054 0.000 2.381 58 V HA 0.311 4.434 4.120 0.004 0.000 0.257 58 V C 0.867 176.920 176.094 -0.068 0.000 1.057 58 V CA -0.100 62.161 62.300 -0.065 0.000 1.013 58 V CB 0.663 32.442 31.823 -0.074 0.000 1.069 58 V HN 0.431 nan 8.190 nan 0.000 0.484 59 E N 4.299 124.457 120.200 -0.070 0.000 2.408 59 E HA 0.419 4.771 4.350 0.004 0.000 0.259 59 E C -0.678 175.870 176.600 -0.087 0.000 1.110 59 E CA -0.217 56.141 56.400 -0.070 0.000 0.929 59 E CB 0.860 30.520 29.700 -0.067 0.000 0.971 59 E HN 0.497 nan 8.360 nan 0.000 0.438 60 L N 0.995 122.170 121.223 -0.080 0.000 2.370 60 L HA 0.513 4.855 4.340 0.004 0.000 0.266 60 L C -0.455 176.365 176.870 -0.085 0.000 1.002 60 L CA -0.677 54.109 54.840 -0.089 0.000 0.818 60 L CB 2.312 44.329 42.059 -0.070 0.000 1.325 60 L HN 0.470 nan 8.230 nan 0.000 0.418 61 T N 2.422 116.915 114.554 -0.102 0.000 2.952 61 T HA 0.419 4.771 4.350 0.004 0.000 0.305 61 T C -0.404 174.255 174.700 -0.068 0.000 1.064 61 T CA -0.557 61.492 62.100 -0.085 0.000 1.008 61 T CB 1.707 70.511 68.868 -0.107 0.000 1.078 61 T HN 0.508 nan 8.240 nan 0.000 0.459 62 L N 1.366 122.569 121.223 -0.032 0.000 2.449 62 L HA 0.660 5.002 4.340 0.004 0.000 0.255 62 L C 0.565 177.448 176.870 0.022 0.000 1.167 62 L CA -0.655 54.182 54.840 -0.004 0.000 1.090 62 L CB -0.316 41.745 42.059 0.002 0.000 1.385 62 L HN 0.538 nan 8.230 nan 0.000 0.411 63 T N 0.030 114.606 114.554 0.037 0.000 2.906 63 T HA 0.499 4.851 4.350 0.004 0.000 0.283 63 T C -0.814 173.973 174.700 0.145 0.000 1.098 63 T CA -0.046 62.108 62.100 0.089 0.000 0.960 63 T CB 1.227 70.162 68.868 0.113 0.000 1.776 63 T HN 0.843 nan 8.240 nan 0.000 0.594 64 D N -0.409 120.114 120.400 0.205 0.000 2.639 64 D HA 0.376 5.019 4.640 0.004 0.000 0.271 64 D C -1.612 174.820 176.300 0.220 0.000 1.254 64 D CA -0.582 53.540 54.000 0.204 0.000 0.810 64 D CB 0.897 41.775 40.800 0.130 0.000 1.351 64 D HN 0.517 nan 8.370 nan 0.000 0.427 65 L N 0.028 121.348 121.223 0.161 0.000 2.409 65 L HA 0.550 4.893 4.340 0.004 0.000 0.272 65 L C 1.119 178.020 176.870 0.051 0.000 0.980 65 L CA -0.402 54.475 54.840 0.062 0.000 0.826 65 L CB 2.097 44.165 42.059 0.015 0.000 1.268 65 L HN 0.907 nan 8.230 nan 0.000 0.407 66 G N 1.812 110.619 108.800 0.012 0.000 2.296 66 G HA2 -0.144 3.818 3.960 0.004 0.000 0.282 66 G HA3 -0.144 3.818 3.960 0.004 0.000 0.282 66 G C 0.966 175.887 174.900 0.036 0.000 1.014 66 G CA 0.824 45.933 45.100 0.015 0.000 0.812 66 G HN 1.500 nan 8.290 nan 0.000 0.508 67 G N -3.350 105.479 108.800 0.048 0.000 2.159 67 G HA2 -0.017 3.945 3.960 0.004 0.000 0.256 67 G HA3 -0.017 3.945 3.960 0.004 0.000 0.256 67 G C 0.286 175.227 174.900 0.069 0.000 0.977 67 G CA 0.525 45.657 45.100 0.052 0.000 0.652 67 G HN 1.640 nan 8.290 nan 0.000 0.531 68 V N 1.755 121.722 119.914 0.090 0.000 2.398 68 V HA 0.486 4.609 4.120 0.004 0.000 0.286 68 V C -1.530 174.646 176.094 0.137 0.000 1.026 68 V CA -1.773 60.595 62.300 0.114 0.000 0.868 68 V CB 1.834 33.739 31.823 0.136 0.000 0.982 68 V HN 0.075 nan 8.190 nan 0.000 0.443 69 P HA 0.285 nan 4.420 nan 0.000 0.270 69 P C -0.529 176.868 177.300 0.162 0.000 1.227 69 P CA 0.026 63.200 63.100 0.122 0.000 0.788 69 P CB 0.374 32.126 31.700 0.086 0.000 0.926 70 C N -1.498 117.893 119.300 0.152 0.000 3.034 70 C HA 0.500 4.963 4.460 0.004 0.000 0.336 70 C C -1.577 173.479 174.990 0.110 0.000 1.304 70 C CA -0.920 58.203 59.018 0.176 0.000 1.197 70 C CB -0.161 27.753 27.740 0.290 0.000 1.373 70 C HN 0.429 nan 8.230 nan 0.000 0.459 71 I N 1.815 122.429 120.570 0.074 0.000 2.390 71 I HA 0.456 4.629 4.170 0.004 0.000 0.283 71 I C 0.380 176.432 176.117 -0.108 0.000 1.016 71 I CA -0.245 61.044 61.300 -0.017 0.000 1.151 71 I CB 1.092 39.076 38.000 -0.028 0.000 1.293 71 I HN 0.675 nan 8.210 nan 0.000 0.458 72 R N 6.099 126.452 120.500 -0.246 0.000 2.389 72 R HA 0.306 4.649 4.340 0.004 0.000 0.295 72 R C -0.801 175.290 176.300 -0.348 0.000 1.075 72 R CA -0.032 55.744 56.100 -0.540 0.000 1.005 72 R CB 0.696 30.489 30.300 -0.845 0.000 0.987 72 R HN 0.596 nan 8.270 nan 0.000 0.452 73 Q N 2.367 121.971 119.800 -0.326 0.000 2.347 73 Q HA 0.735 5.077 4.340 0.004 0.000 0.271 73 Q C -1.409 174.477 176.000 -0.189 0.000 1.064 73 Q CA -0.921 54.757 55.803 -0.207 0.000 0.800 73 Q CB 2.469 31.114 28.738 -0.154 0.000 1.304 73 Q HN 0.743 nan 8.270 nan 0.000 0.438 74 A N 0.865 123.597 122.820 -0.147 0.000 2.410 74 A HA 0.811 5.133 4.320 0.004 0.000 0.300 74 A C -0.982 176.547 177.584 -0.091 0.000 1.077 74 A CA -0.217 51.749 52.037 -0.118 0.000 0.610 74 A CB 1.038 19.959 19.000 -0.133 0.000 1.371 74 A HN 0.737 nan 8.150 nan 0.000 0.510 75 T N -2.046 112.464 114.554 -0.073 0.000 2.693 75 T HA 0.643 4.995 4.350 0.004 0.000 0.278 75 T C -1.156 173.514 174.700 -0.049 0.000 0.994 75 T CA -0.483 61.583 62.100 -0.057 0.000 1.033 75 T CB 0.916 69.755 68.868 -0.048 0.000 1.342 75 T HN 0.459 nan 8.240 nan 0.000 0.538 76 D N 1.343 121.720 120.400 -0.039 0.000 2.451 76 D HA 0.428 5.070 4.640 0.004 0.000 0.254 76 D C 1.072 177.354 176.300 -0.030 0.000 1.204 76 D CA 1.865 55.846 54.000 -0.031 0.000 0.896 76 D CB -0.344 40.441 40.800 -0.025 0.000 1.136 76 D HN 1.162 nan 8.370 nan 0.000 0.499 77 G N 1.549 110.332 108.800 -0.029 0.000 2.978 77 G HA2 0.318 4.281 3.960 0.004 0.000 0.686 77 G HA3 0.318 4.281 3.960 0.004 0.000 0.686 77 G C -0.576 174.304 174.900 -0.034 0.000 1.288 77 G CA -0.295 44.789 45.100 -0.027 0.000 1.026 77 G HN 0.966 nan 8.290 nan 0.000 0.587 78 A N 1.461 124.259 122.820 -0.037 0.000 2.572 78 A HA 0.914 5.236 4.320 0.004 0.000 0.303 78 A C 0.664 178.218 177.584 -0.049 0.000 1.059 78 A CA 0.450 52.459 52.037 -0.047 0.000 0.788 78 A CB 0.506 19.466 19.000 -0.066 0.000 1.282 78 A HN 2.625 nan 8.150 nan 0.000 0.397 79 G N 0.329 109.104 108.800 -0.041 0.000 2.855 79 G HA2 0.503 4.465 3.960 0.004 0.000 0.248 79 G HA3 0.503 4.465 3.960 0.004 0.000 0.248 79 G C 1.195 176.062 174.900 -0.056 0.000 1.243 79 G CA 0.249 45.328 45.100 -0.035 0.000 0.881 79 G HN 2.179 nan 8.290 nan 0.000 0.598 80 A N -0.014 122.790 122.820 -0.027 0.000 2.277 80 A HA 0.445 4.768 4.320 0.004 0.000 0.208 80 A C 1.735 179.282 177.584 -0.061 0.000 1.202 80 A CA 1.167 53.195 52.037 -0.015 0.000 0.762 80 A CB -0.894 18.139 19.000 0.055 0.000 0.770 80 A HN 1.715 nan 8.150 nan 0.000 0.487 81 A N 0.523 123.295 122.820 -0.080 0.000 2.561 81 A HA 0.363 4.685 4.320 0.004 0.000 0.234 81 A C 0.073 177.558 177.584 -0.166 0.000 1.055 81 A CA 0.473 52.479 52.037 -0.052 0.000 0.756 81 A CB -0.109 18.873 19.000 -0.030 0.000 0.986 81 A HN 0.560 nan 8.150 nan 0.000 0.505 82 H N 1.242 120.387 119.070 0.125 0.000 2.782 82 H HA 0.421 4.980 4.556 0.004 0.000 0.347 82 H C -1.189 174.242 175.328 0.171 0.000 1.038 82 H CA -0.391 55.778 56.048 0.202 0.000 1.255 82 H CB 1.547 31.409 29.762 0.165 0.000 1.623 82 H HN 0.568 nan 8.280 nan 0.000 0.525 83 I N 4.447 125.225 120.570 0.346 0.000 2.382 83 I HA 0.042 4.214 4.170 0.004 0.000 0.285 83 I C -0.449 175.811 176.117 0.238 0.000 1.007 83 I CA -0.828 60.608 61.300 0.227 0.000 1.142 83 I CB 1.720 39.825 38.000 0.175 0.000 1.289 83 I HN 0.135 nan 8.210 nan 0.000 0.453 84 L N 8.528 129.793 121.223 0.069 0.000 2.283 84 L HA 0.328 4.670 4.340 0.004 0.000 0.287 84 L C -1.098 175.534 176.870 -0.397 0.000 1.073 84 L CA 0.075 54.860 54.840 -0.092 0.000 0.822 84 L CB 0.134 42.097 42.059 -0.160 0.000 1.186 84 L HN 0.365 nan 8.230 nan 0.000 0.436 85 Y N 5.198 125.259 120.300 -0.399 0.000 2.420 85 Y HA 0.655 5.207 4.550 0.003 0.000 0.334 85 Y C -1.197 174.447 175.900 -0.427 0.000 1.094 85 Y CA -0.742 57.105 58.100 -0.422 0.000 1.126 85 Y CB 1.359 39.747 38.460 -0.120 0.000 1.217 85 Y HN 0.470 nan 8.280 nan 0.000 0.462 86 F N 5.146 124.928 119.950 -0.280 0.000 2.553 86 F HA 0.249 4.778 4.527 0.004 0.000 0.335 86 F C 0.116 175.823 175.800 -0.156 0.000 1.148 86 F CA -1.334 56.616 58.000 -0.083 0.000 0.963 86 F CB 0.385 39.216 39.000 -0.282 0.000 1.217 86 F HN 0.550 nan 8.300 nan 0.000 0.441 87 H N 0.520 119.746 119.070 0.261 0.000 2.730 87 H HA 0.589 5.147 4.556 0.003 0.000 0.376 87 H C 0.062 175.319 175.328 -0.119 0.000 1.299 87 H CA -0.048 55.877 56.048 -0.204 0.000 1.447 87 H CB 0.728 30.043 29.762 -0.744 0.000 1.493 87 H HN 0.687 nan 8.280 nan 0.000 0.619 88 G N -2.309 106.419 108.800 -0.120 0.000 2.613 88 G HA2 0.478 4.440 3.960 0.004 0.000 0.303 88 G HA3 0.478 4.440 3.960 0.004 0.000 0.303 88 G C 0.221 175.239 174.900 0.197 0.000 1.312 88 G CA -0.769 44.345 45.100 0.025 0.000 1.036 88 G HN 1.174 nan 8.290 nan 0.000 0.513 89 G N -2.543 106.341 108.800 0.139 0.000 2.321 89 G HA2 0.415 4.377 3.960 0.004 0.000 0.219 89 G HA3 0.415 4.377 3.960 0.004 0.000 0.219 89 G C 0.972 175.949 174.900 0.129 0.000 1.057 89 G CA 0.721 45.928 45.100 0.178 0.000 0.849 89 G HN 2.313 nan 8.290 nan 0.000 0.520 90 G N -0.384 108.484 108.800 0.113 0.000 2.233 90 G HA2 -0.190 3.772 3.960 0.004 0.000 0.270 90 G HA3 -0.190 3.772 3.960 0.004 0.000 0.270 90 G C 0.922 176.025 174.900 0.337 0.000 1.011 90 G CA 1.382 46.643 45.100 0.269 0.000 0.762 90 G HN 1.915 nan 8.290 nan 0.000 0.511 91 Y N -3.166 117.164 120.300 0.051 0.000 4.784 91 Y HA -0.382 4.170 4.550 0.003 0.000 0.278 91 Y C 2.075 178.025 175.900 0.083 0.000 0.980 91 Y CA 2.162 60.229 58.100 -0.054 0.000 1.845 91 Y CB -1.748 36.407 38.460 -0.508 0.000 1.177 91 Y HN 0.924 nan 8.280 nan 0.000 0.460 92 I N -1.441 119.275 120.570 0.243 0.000 3.976 92 I HA 0.485 4.657 4.170 0.004 0.000 0.337 92 I C 0.689 176.898 176.117 0.153 0.000 1.359 92 I CA 0.658 62.080 61.300 0.203 0.000 1.098 92 I CB 0.351 38.468 38.000 0.194 0.000 1.027 92 I HN 0.169 nan 8.210 nan 0.000 0.394 93 S N -0.583 115.208 115.700 0.152 0.000 2.683 93 S HA 0.793 5.265 4.470 0.004 0.000 0.269 93 S C -0.109 174.610 174.600 0.199 0.000 1.165 93 S CA -0.251 58.032 58.200 0.139 0.000 0.840 93 S CB 0.995 64.271 63.200 0.128 0.000 1.169 93 S HN 1.265 nan 8.310 nan 0.000 0.490 94 G N -0.143 108.746 108.800 0.148 0.000 2.707 94 G HA2 0.435 4.397 3.960 0.004 0.000 0.686 94 G HA3 0.435 4.397 3.960 0.004 0.000 0.686 94 G C -0.317 174.339 174.900 -0.406 0.000 1.315 94 G CA 0.186 45.355 45.100 0.116 0.000 0.832 94 G HN 2.620 nan 8.290 nan 0.000 0.573 95 S N -0.959 114.192 115.700 -0.914 0.000 2.645 95 S HA 0.727 5.199 4.470 0.004 0.000 0.268 95 S C -2.318 171.960 174.600 -0.536 0.000 1.110 95 S CA -0.013 57.626 58.200 -0.936 0.000 0.823 95 S CB 1.512 64.515 63.200 -0.329 0.000 1.091 95 S HN 0.553 nan 8.310 nan 0.000 0.466 96 P HA -0.113 nan 4.420 nan 0.000 0.216 96 P C 1.455 178.725 177.300 -0.050 0.000 1.154 96 P CA 2.164 65.222 63.100 -0.070 0.000 0.865 96 P CB -0.117 31.579 31.700 -0.008 0.000 0.789 97 S N -0.495 115.168 115.700 -0.063 0.000 2.380 97 S HA -0.194 4.278 4.470 0.004 0.000 0.217 97 S C 2.078 176.668 174.600 -0.016 0.000 1.036 97 S CA 2.433 60.612 58.200 -0.035 0.000 1.050 97 S CB -1.832 61.349 63.200 -0.032 0.000 1.016 97 S HN 0.386 nan 8.310 nan 0.000 0.419 98 T N 0.290 114.840 114.554 -0.007 0.000 2.795 98 T HA -0.266 4.087 4.350 0.004 0.000 0.266 98 T C 1.115 175.748 174.700 -0.111 0.000 1.056 98 T CA 1.838 63.934 62.100 -0.007 0.000 1.141 98 T CB -0.764 68.129 68.868 0.042 0.000 0.840 98 T HN 0.601 nan 8.240 nan 0.000 0.493 99 H N -0.277 118.722 119.070 -0.118 0.000 2.594 99 H HA 0.392 4.951 4.556 0.004 0.000 0.279 99 H C 1.871 177.078 175.328 -0.201 0.000 1.042 99 H CA -0.186 55.771 56.048 -0.152 0.000 1.177 99 H CB 0.248 29.956 29.762 -0.091 0.000 1.524 99 H HN 0.322 nan 8.280 nan 0.000 0.537 100 L N 0.330 121.512 121.223 -0.069 0.000 2.051 100 L HA -0.214 4.128 4.340 0.004 0.000 0.214 100 L C 2.643 179.432 176.870 -0.135 0.000 1.076 100 L CA 1.128 55.908 54.840 -0.099 0.000 0.758 100 L CB -0.425 41.595 42.059 -0.064 0.000 0.890 100 L HN 0.154 nan 8.230 nan 0.000 0.433 101 V N 0.021 119.846 119.914 -0.148 0.000 2.380 101 V HA -0.289 3.834 4.120 0.004 0.000 0.251 101 V C 2.252 178.205 176.094 -0.234 0.000 1.063 101 V CA 2.232 64.425 62.300 -0.179 0.000 1.055 101 V CB -0.037 31.627 31.823 -0.264 0.000 0.657 101 V HN 0.400 nan 8.190 nan 0.000 0.455 102 L N 0.399 121.457 121.223 -0.274 0.000 2.145 102 L HA 0.027 4.369 4.340 0.004 0.000 0.201 102 L C 2.724 179.426 176.870 -0.280 0.000 1.075 102 L CA 2.719 57.391 54.840 -0.280 0.000 0.773 102 L CB -1.029 40.865 42.059 -0.274 0.000 0.936 102 L HN 0.586 nan 8.230 nan 0.000 0.451 103 T N -3.690 110.652 114.554 -0.353 0.000 2.904 103 T HA -0.150 4.203 4.350 0.004 0.000 0.267 103 T C 1.797 176.363 174.700 -0.222 0.000 1.059 103 T CA 1.461 63.328 62.100 -0.388 0.000 1.137 103 T CB -1.349 67.211 68.868 -0.514 0.000 0.879 103 T HN 0.540 nan 8.240 nan 0.000 0.467 104 T N -0.107 114.340 114.554 -0.177 0.000 2.867 104 T HA -0.098 4.254 4.350 0.004 0.000 0.268 104 T C 2.067 176.701 174.700 -0.111 0.000 1.057 104 T CA 0.734 62.758 62.100 -0.128 0.000 1.136 104 T CB -0.398 68.406 68.868 -0.106 0.000 0.874 104 T HN 0.238 nan 8.240 nan 0.000 0.466 105 Q N 0.825 120.552 119.800 -0.122 0.000 2.123 105 Q HA 0.188 4.530 4.340 0.004 0.000 0.199 105 Q C 2.529 178.480 176.000 -0.081 0.000 0.966 105 Q CA 0.833 56.577 55.803 -0.098 0.000 0.845 105 Q CB -0.433 28.237 28.738 -0.113 0.000 0.907 105 Q HN 0.540 nan 8.270 nan 0.000 0.439 106 L N 0.121 121.285 121.223 -0.098 0.000 1.994 106 L HA -0.163 4.179 4.340 0.004 0.000 0.208 106 L C 2.503 179.350 176.870 -0.038 0.000 1.071 106 L CA 1.231 56.036 54.840 -0.058 0.000 0.745 106 L CB -0.714 41.308 42.059 -0.062 0.000 0.892 106 L HN 0.116 nan 8.230 nan 0.000 0.431 107 A N 0.091 122.875 122.820 -0.061 0.000 1.908 107 A HA -0.273 4.049 4.320 0.004 0.000 0.218 107 A C 2.388 179.943 177.584 -0.048 0.000 1.181 107 A CA 2.143 54.148 52.037 -0.052 0.000 0.627 107 A CB -0.489 18.463 19.000 -0.079 0.000 0.818 107 A HN 0.371 nan 8.150 nan 0.000 0.445 108 K N -0.484 119.884 120.400 -0.053 0.000 2.026 108 K HA -0.188 4.134 4.320 0.004 0.000 0.208 108 K C 2.171 178.756 176.600 -0.026 0.000 1.048 108 K CA 1.744 58.005 56.287 -0.043 0.000 0.929 108 K CB -0.211 32.261 32.500 -0.047 0.000 0.713 108 K HN 0.654 nan 8.250 nan 0.000 0.439 109 Q N -0.075 119.714 119.800 -0.018 0.000 2.212 109 Q HA -0.040 4.302 4.340 0.004 0.000 0.199 109 Q C 1.949 177.959 176.000 0.018 0.000 0.950 109 Q CA 1.318 57.123 55.803 0.003 0.000 0.863 109 Q CB 0.232 28.977 28.738 0.011 0.000 0.944 109 Q HN 0.376 nan 8.270 nan 0.000 0.465 110 S N 0.151 115.861 115.700 0.016 0.000 2.607 110 S HA -0.001 4.472 4.470 0.004 0.000 0.224 110 S C 0.919 175.523 174.600 0.006 0.000 0.969 110 S CA 0.352 58.567 58.200 0.026 0.000 0.927 110 S CB 0.138 63.361 63.200 0.038 0.000 0.772 110 S HN 0.237 nan 8.310 nan 0.000 0.533 111 S N -0.114 115.582 115.700 -0.006 0.000 3.549 111 S HA -0.141 4.331 4.470 0.004 0.000 0.366 111 S C 0.196 174.776 174.600 -0.032 0.000 1.012 111 S CA 0.436 58.624 58.200 -0.020 0.000 1.141 111 S CB -1.872 61.320 63.200 -0.014 0.000 0.910 111 S HN 1.426 nan 8.310 nan 0.000 0.471 112 A N 0.290 123.090 122.820 -0.034 0.000 2.443 112 A HA 0.838 5.160 4.320 0.004 0.000 0.278 112 A C 0.108 177.649 177.584 -0.072 0.000 1.252 112 A CA -0.235 51.771 52.037 -0.051 0.000 0.816 112 A CB 1.118 20.113 19.000 -0.008 0.000 1.369 112 A HN 0.550 nan 8.150 nan 0.000 0.446 113 T N 1.774 116.271 114.554 -0.096 0.000 3.016 113 T HA 0.369 4.721 4.350 0.004 0.000 0.335 113 T C -0.309 174.412 174.700 0.036 0.000 1.176 113 T CA 0.130 62.166 62.100 -0.106 0.000 0.987 113 T CB -0.530 68.251 68.868 -0.146 0.000 1.073 113 T HN 0.439 nan 8.240 nan 0.000 0.547 114 L N 4.102 125.310 121.223 -0.025 0.000 2.313 114 L HA 0.414 4.756 4.340 0.004 0.000 0.282 114 L C -1.004 175.879 176.870 0.022 0.000 1.092 114 L CA -0.679 54.211 54.840 0.083 0.000 0.831 114 L CB 0.361 42.427 42.059 0.012 0.000 1.159 114 L HN 0.604 nan 8.230 nan 0.000 0.442 115 W N 4.253 125.598 121.300 0.075 0.000 2.291 115 W HA 0.311 4.973 4.660 0.003 0.000 0.312 115 W C 0.311 176.882 176.519 0.087 0.000 1.061 115 W CA -0.506 56.887 57.345 0.080 0.000 1.296 115 W CB 1.334 30.850 29.460 0.094 0.000 1.223 115 W HN 0.369 nan 8.180 nan 0.000 0.421 116 S N 4.508 120.354 115.700 0.243 0.000 2.415 116 S HA 0.332 4.804 4.470 0.004 0.000 0.313 116 S C -0.474 174.305 174.600 0.299 0.000 1.067 116 S CA -0.639 57.708 58.200 0.244 0.000 1.099 116 S CB -0.366 62.897 63.200 0.105 0.000 0.991 116 S HN 0.397 nan 8.310 nan 0.000 0.491 117 L N 4.565 126.039 121.223 0.418 0.000 2.416 117 L HA 0.353 4.695 4.340 0.004 0.000 0.272 117 L C 0.245 177.367 176.870 0.419 0.000 1.161 117 L CA 0.360 55.473 54.840 0.455 0.000 0.845 117 L CB 0.965 43.403 42.059 0.632 0.000 1.119 117 L HN 0.547 nan 8.230 nan 0.000 0.464 118 D N 3.109 123.665 120.400 0.260 0.000 2.781 118 D HA 0.131 4.774 4.640 0.004 0.000 0.254 118 D C -0.705 175.654 176.300 0.098 0.000 1.213 118 D CA -0.372 53.697 54.000 0.114 0.000 0.994 118 D CB -0.332 40.505 40.800 0.062 0.000 1.019 118 D HN 0.319 nan 8.370 nan 0.000 0.514 119 Y N -0.516 119.895 120.300 0.184 0.000 2.457 119 Y HA 0.370 4.923 4.550 0.004 0.000 0.341 119 Y C 0.610 176.572 175.900 0.104 0.000 1.240 119 Y CA -1.095 57.062 58.100 0.096 0.000 1.437 119 Y CB 0.449 38.905 38.460 -0.007 0.000 1.328 119 Y HN -0.110 nan 8.280 nan 0.000 0.588 120 R N 2.364 123.008 120.500 0.240 0.000 2.522 120 R HA 0.268 4.610 4.340 0.004 0.000 0.284 120 R C -0.575 175.869 176.300 0.240 0.000 1.032 120 R CA 0.023 56.227 56.100 0.174 0.000 1.049 120 R CB 0.048 30.439 30.300 0.151 0.000 0.956 120 R HN 0.673 nan 8.270 nan 0.000 0.422 121 L N 1.735 123.053 121.223 0.157 0.000 2.387 121 L HA 0.609 4.952 4.340 0.004 0.000 0.266 121 L C 0.389 177.396 176.870 0.228 0.000 1.059 121 L CA -1.088 53.870 54.840 0.197 0.000 0.801 121 L CB 1.471 43.599 42.059 0.116 0.000 1.223 121 L HN 0.645 nan 8.230 nan 0.000 0.456 122 A N 1.559 124.550 122.820 0.285 0.000 2.282 122 A HA 0.598 4.920 4.320 0.004 0.000 0.319 122 A C -1.912 175.787 177.584 0.192 0.000 1.121 122 A CA -1.341 50.860 52.037 0.273 0.000 0.836 122 A CB 0.607 19.849 19.000 0.404 0.000 1.146 122 A HN 0.600 nan 8.150 nan 0.000 0.494 123 P HA -0.065 nan 4.420 nan 0.000 0.230 123 P C 0.844 178.204 177.300 0.101 0.000 1.168 123 P CA 0.779 63.955 63.100 0.126 0.000 0.793 123 P CB 0.192 31.950 31.700 0.096 0.000 0.851 124 E N 1.375 121.631 120.200 0.093 0.000 2.233 124 E HA -0.184 4.168 4.350 0.004 0.000 0.199 124 E C -0.353 176.291 176.600 0.074 0.000 1.004 124 E CA 1.116 57.559 56.400 0.073 0.000 0.819 124 E CB -1.037 28.703 29.700 0.067 0.000 0.738 124 E HN 0.356 nan 8.360 nan 0.000 0.478 125 N N 1.270 120.031 118.700 0.103 0.000 2.594 125 N HA 0.320 5.063 4.740 0.004 0.000 0.280 125 N C -2.829 172.768 175.510 0.145 0.000 1.156 125 N CA -1.252 51.857 53.050 0.099 0.000 0.831 125 N CB 2.273 40.824 38.487 0.106 0.000 1.379 125 N HN -0.047 nan 8.380 nan 0.000 0.536 126 P HA 0.335 nan 4.420 nan 0.000 0.301 126 P C -0.599 176.667 177.300 -0.056 0.000 1.309 126 P CA -0.721 62.412 63.100 0.055 0.000 0.782 126 P CB 0.629 32.318 31.700 -0.019 0.000 1.282 127 F N 2.406 122.007 119.950 -0.580 0.000 2.629 127 F HA 0.104 4.633 4.527 0.003 0.000 0.369 127 F C -1.440 174.211 175.800 -0.247 0.000 1.125 127 F CA -1.053 56.617 58.000 -0.550 0.000 1.330 127 F CB -0.066 38.371 39.000 -0.938 0.000 1.071 127 F HN 0.234 nan 8.300 nan 0.000 0.595 128 P HA 0.163 nan 4.420 nan 0.000 0.249 128 P C 0.416 177.462 177.300 -0.422 0.000 1.544 128 P CA 0.637 62.906 63.100 -1.386 0.000 0.932 128 P CB -0.027 30.812 31.700 -1.435 0.000 1.524 129 A N 2.078 124.790 122.820 -0.180 0.000 1.848 129 A HA -0.201 4.122 4.320 0.004 0.000 0.217 129 A C 2.411 180.034 177.584 0.064 0.000 1.220 129 A CA 2.595 54.629 52.037 -0.006 0.000 0.645 129 A CB -1.565 17.492 19.000 0.095 0.000 0.842 129 A HN 0.289 nan 8.150 nan 0.000 0.451 130 A N -1.104 121.839 122.820 0.204 0.000 1.883 130 A HA -0.048 4.274 4.320 0.004 0.000 0.217 130 A C 2.270 179.809 177.584 -0.076 0.000 1.186 130 A CA 2.150 54.268 52.037 0.135 0.000 0.624 130 A CB -1.227 17.871 19.000 0.164 0.000 0.822 130 A HN 0.566 nan 8.150 nan 0.000 0.444 131 V N 0.772 120.672 119.914 -0.023 0.000 2.282 131 V HA -0.308 3.814 4.120 0.004 0.000 0.249 131 V C 2.197 178.226 176.094 -0.109 0.000 1.057 131 V CA 2.444 64.692 62.300 -0.086 0.000 1.032 131 V CB -0.844 30.996 31.823 0.029 0.000 0.645 131 V HN 0.531 nan 8.190 nan 0.000 0.447 132 D N -0.248 120.096 120.400 -0.093 0.000 2.178 132 D HA -0.157 4.485 4.640 0.004 0.000 0.201 132 D C 1.851 178.131 176.300 -0.033 0.000 0.980 132 D CA 1.511 55.471 54.000 -0.068 0.000 0.842 132 D CB -0.266 40.485 40.800 -0.081 0.000 0.948 132 D HN 0.553 nan 8.370 nan 0.000 0.472 133 D N -0.558 119.827 120.400 -0.024 0.000 2.117 133 D HA -0.086 4.557 4.640 0.004 0.000 0.198 133 D C 2.082 178.387 176.300 0.007 0.000 0.982 133 D CA 0.631 54.646 54.000 0.024 0.000 0.828 133 D CB -0.117 40.738 40.800 0.092 0.000 0.967 133 D HN 0.181 nan 8.370 nan 0.000 0.464 134 C N -0.057 119.158 119.300 -0.142 0.000 2.422 134 C HA -0.047 4.415 4.460 0.004 0.000 0.279 134 C C 2.732 177.751 174.990 0.048 0.000 1.305 134 C CA 0.224 59.118 59.018 -0.206 0.000 1.757 134 C CB -0.668 26.603 27.740 -0.781 0.000 1.962 134 C HN 0.205 nan 8.230 nan 0.000 0.499 135 V N 1.181 121.105 119.914 0.017 0.000 2.346 135 V HA -0.100 4.023 4.120 0.004 0.000 0.244 135 V C 2.721 178.882 176.094 0.112 0.000 1.037 135 V CA 1.988 64.345 62.300 0.094 0.000 1.029 135 V CB -1.301 30.548 31.823 0.043 0.000 0.663 135 V HN 0.540 nan 8.190 nan 0.000 0.454 136 A N 0.318 123.174 122.820 0.060 0.000 1.908 136 A HA -0.153 4.170 4.320 0.004 0.000 0.218 136 A C 2.416 180.029 177.584 0.049 0.000 1.181 136 A CA 2.267 54.329 52.037 0.042 0.000 0.627 136 A CB -0.796 18.222 19.000 0.031 0.000 0.818 136 A HN 0.562 nan 8.150 nan 0.000 0.445 137 A N -1.602 121.275 122.820 0.095 0.000 1.873 137 A HA -0.119 4.203 4.320 0.004 0.000 0.215 137 A C 2.170 179.794 177.584 0.067 0.000 1.186 137 A CA 1.559 53.653 52.037 0.095 0.000 0.616 137 A CB -0.886 18.233 19.000 0.198 0.000 0.823 137 A HN 0.736 nan 8.150 nan 0.000 0.442 138 Y N -0.009 120.299 120.300 0.013 0.000 2.128 138 Y HA -0.235 4.317 4.550 0.004 0.000 0.284 138 Y C 2.604 178.461 175.900 -0.072 0.000 1.154 138 Y CA 2.014 60.098 58.100 -0.027 0.000 1.149 138 Y CB -0.176 38.302 38.460 0.030 0.000 0.976 138 Y HN 0.244 nan 8.280 nan 0.000 0.505 139 R N 0.172 120.607 120.500 -0.107 0.000 2.170 139 R HA -0.211 4.131 4.340 0.004 0.000 0.242 139 R C 2.083 178.243 176.300 -0.233 0.000 1.145 139 R CA 1.096 57.073 56.100 -0.204 0.000 0.984 139 R CB -0.341 29.917 30.300 -0.069 0.000 0.869 139 R HN 0.512 nan 8.270 nan 0.000 0.455 140 A N 0.273 122.974 122.820 -0.199 0.000 1.911 140 A HA -0.063 4.259 4.320 0.004 0.000 0.212 140 A C 1.860 179.248 177.584 -0.326 0.000 1.189 140 A CA 0.327 52.238 52.037 -0.210 0.000 0.639 140 A CB -0.342 18.567 19.000 -0.151 0.000 0.839 140 A HN 0.294 nan 8.150 nan 0.000 0.449 141 L N 0.125 121.098 121.223 -0.417 0.000 2.127 141 L HA -0.094 4.248 4.340 0.004 0.000 0.211 141 L C 2.152 178.732 176.870 -0.484 0.000 1.089 141 L CA 1.448 55.940 54.840 -0.580 0.000 0.757 141 L CB -0.565 41.161 42.059 -0.555 0.000 0.899 141 L HN 0.403 nan 8.230 nan 0.000 0.434 142 L N -0.868 120.073 121.223 -0.469 0.000 2.017 142 L HA -0.266 4.076 4.340 0.004 0.000 0.208 142 L C 2.590 179.302 176.870 -0.263 0.000 1.073 142 L CA 1.630 56.236 54.840 -0.390 0.000 0.745 142 L CB -0.535 41.249 42.059 -0.458 0.000 0.894 142 L HN 0.236 nan 8.230 nan 0.000 0.432 143 K N -0.709 119.548 120.400 -0.240 0.000 2.032 143 K HA -0.156 4.166 4.320 0.004 0.000 0.209 143 K C 2.034 178.543 176.600 -0.151 0.000 1.048 143 K CA 1.966 58.155 56.287 -0.163 0.000 0.927 143 K CB -0.372 32.045 32.500 -0.138 0.000 0.712 143 K HN 0.267 nan 8.250 nan 0.000 0.441 144 T N 0.574 115.002 114.554 -0.210 0.000 2.904 144 T HA -0.058 4.295 4.350 0.004 0.000 0.267 144 T C 1.815 176.419 174.700 -0.161 0.000 1.059 144 T CA 1.271 63.265 62.100 -0.176 0.000 1.137 144 T CB -0.037 68.679 68.868 -0.254 0.000 0.879 144 T HN 0.314 nan 8.240 nan 0.000 0.467 145 A N -0.107 122.555 122.820 -0.264 0.000 2.195 145 A HA 0.557 4.879 4.320 0.004 0.000 0.210 145 A C 2.107 179.671 177.584 -0.033 0.000 1.165 145 A CA 1.170 53.121 52.037 -0.142 0.000 0.806 145 A CB -0.570 18.285 19.000 -0.243 0.000 0.847 145 A HN 0.595 nan 8.150 nan 0.000 0.482 146 G N -0.928 107.829 108.800 -0.073 0.000 3.329 146 G HA2 -0.258 3.704 3.960 0.004 0.000 0.220 146 G HA3 -0.258 3.704 3.960 0.004 0.000 0.220 146 G C 0.573 175.444 174.900 -0.048 0.000 1.358 146 G CA 0.709 45.783 45.100 -0.044 0.000 0.856 146 G HN 1.581 nan 8.290 nan 0.000 0.551 147 S N -0.121 115.562 115.700 -0.029 0.000 2.548 147 S HA 0.752 5.224 4.470 0.004 0.000 0.286 147 S C 1.073 175.668 174.600 -0.009 0.000 1.098 147 S CA 0.567 58.755 58.200 -0.020 0.000 0.930 147 S CB 1.616 64.816 63.200 -0.000 0.000 1.070 147 S HN 1.780 nan 8.310 nan 0.000 0.480 148 A N 2.478 125.300 122.820 0.002 0.000 2.121 148 A HA 0.028 4.350 4.320 0.004 0.000 0.218 148 A C 1.240 178.866 177.584 0.069 0.000 1.154 148 A CA 1.465 53.537 52.037 0.059 0.000 0.679 148 A CB -0.633 18.427 19.000 0.101 0.000 0.795 148 A HN 0.833 nan 8.150 nan 0.000 0.458 149 D N -0.879 119.545 120.400 0.040 0.000 2.350 149 D HA -0.044 4.598 4.640 0.004 0.000 0.216 149 D C 1.551 177.873 176.300 0.036 0.000 0.968 149 D CA 0.872 54.889 54.000 0.029 0.000 0.894 149 D CB -0.014 40.794 40.800 0.013 0.000 0.909 149 D HN 0.248 nan 8.370 nan 0.000 0.520 150 R N -0.397 120.140 120.500 0.062 0.000 2.546 150 R HA 0.384 4.726 4.340 0.004 0.000 0.320 150 R C -0.359 176.023 176.300 0.137 0.000 1.021 150 R CA -0.067 56.086 56.100 0.088 0.000 1.088 150 R CB 0.280 30.648 30.300 0.113 0.000 1.278 150 R HN 0.048 nan 8.270 nan 0.000 0.557 151 I N 0.304 120.950 120.570 0.125 0.000 2.603 151 I HA 0.407 4.579 4.170 0.004 0.000 0.300 151 I C -0.594 175.600 176.117 0.128 0.000 1.017 151 I CA -1.009 60.386 61.300 0.157 0.000 1.098 151 I CB 2.075 40.190 38.000 0.192 0.000 1.279 151 I HN -0.179 nan 8.210 nan 0.000 0.437 152 I N 5.763 126.405 120.570 0.121 0.000 2.582 152 I HA 0.403 4.575 4.170 0.004 0.000 0.292 152 I C -0.600 175.532 176.117 0.026 0.000 1.066 152 I CA -0.562 60.796 61.300 0.096 0.000 1.053 152 I CB 2.317 40.398 38.000 0.136 0.000 1.241 152 I HN 0.276 nan 8.210 nan 0.000 0.421 153 I N 4.710 125.259 120.570 -0.035 0.000 2.336 153 I HA 0.639 4.811 4.170 0.004 0.000 0.292 153 I C 0.379 176.391 176.117 -0.175 0.000 0.991 153 I CA -0.435 60.771 61.300 -0.156 0.000 1.227 153 I CB 1.159 39.072 38.000 -0.146 0.000 1.366 153 I HN 0.596 nan 8.210 nan 0.000 0.466 154 A N 4.290 126.920 122.820 -0.316 0.000 2.498 154 A HA 1.005 5.328 4.320 0.004 0.000 0.298 154 A C -0.259 176.842 177.584 -0.806 0.000 1.075 154 A CA -0.386 51.433 52.037 -0.364 0.000 0.714 154 A CB 2.204 21.117 19.000 -0.145 0.000 1.299 154 A HN 0.905 nan 8.150 nan 0.000 0.407 155 G N 0.412 108.772 108.800 -0.733 0.000 2.523 155 G HA2 0.586 4.549 3.960 0.004 0.000 0.291 155 G HA3 0.586 4.549 3.960 0.004 0.000 0.291 155 G C -2.190 172.472 174.900 -0.397 0.000 1.450 155 G CA -0.238 44.346 45.100 -0.860 0.000 0.790 155 G HN 0.983 nan 8.290 nan 0.000 0.496 156 D N -0.685 119.582 120.400 -0.222 0.000 2.433 156 D HA 0.691 5.333 4.640 0.004 0.000 0.236 156 D C 0.764 177.046 176.300 -0.030 0.000 1.026 156 D CA 0.197 54.160 54.000 -0.062 0.000 0.884 156 D CB 1.808 42.645 40.800 0.061 0.000 1.384 156 D HN 0.916 nan 8.370 nan 0.000 0.477 157 S N 0.844 116.545 115.700 0.002 0.000 4.110 157 S HA -0.412 4.060 4.470 0.004 0.000 0.573 157 S C 1.807 176.462 174.600 0.091 0.000 1.936 157 S CA 2.807 61.083 58.200 0.126 0.000 4.227 157 S CB -1.562 61.754 63.200 0.193 0.000 0.327 157 S HN 1.281 nan 8.310 nan 0.000 0.532 158 A N 1.050 123.869 122.820 -0.002 0.000 1.892 158 A HA 0.048 4.371 4.320 0.004 0.000 0.218 158 A C 2.704 180.044 177.584 -0.407 0.000 1.188 158 A CA 2.867 54.679 52.037 -0.375 0.000 0.631 158 A CB -1.849 16.565 19.000 -0.976 0.000 0.822 158 A HN 1.759 nan 8.150 nan 0.000 0.447 159 G N -0.677 107.938 108.800 -0.310 0.000 2.469 159 G HA2 -0.070 3.893 3.960 0.004 0.000 0.219 159 G HA3 -0.070 3.893 3.960 0.004 0.000 0.219 159 G C 1.575 176.376 174.900 -0.165 0.000 1.150 159 G CA 1.392 46.340 45.100 -0.253 0.000 0.763 159 G HN 0.809 nan 8.290 nan 0.000 0.561 160 G N 0.764 109.488 108.800 -0.127 0.000 2.442 160 G HA2 0.013 3.975 3.960 0.004 0.000 0.219 160 G HA3 0.013 3.975 3.960 0.004 0.000 0.219 160 G C 1.754 176.626 174.900 -0.047 0.000 1.141 160 G CA 1.449 46.499 45.100 -0.084 0.000 0.763 160 G HN 0.635 nan 8.290 nan 0.000 0.554 161 G N 0.830 109.613 108.800 -0.029 0.000 2.404 161 G HA2 -0.125 3.838 3.960 0.004 0.000 0.215 161 G HA3 -0.125 3.838 3.960 0.004 0.000 0.215 161 G C 1.798 176.674 174.900 -0.039 0.000 1.174 161 G CA 0.649 45.748 45.100 -0.001 0.000 0.780 161 G HN 0.413 nan 8.290 nan 0.000 0.537 162 L N 1.308 122.456 121.223 -0.125 0.000 2.127 162 L HA -0.142 4.200 4.340 0.004 0.000 0.211 162 L C 3.367 180.150 176.870 -0.146 0.000 1.089 162 L CA 1.740 56.437 54.840 -0.239 0.000 0.757 162 L CB -0.712 40.984 42.059 -0.604 0.000 0.899 162 L HN 0.490 nan 8.230 nan 0.000 0.434 163 T N -4.362 110.196 114.554 0.007 0.000 2.746 163 T HA -0.189 4.164 4.350 0.004 0.000 0.267 163 T C 1.773 176.471 174.700 -0.004 0.000 1.039 163 T CA 1.916 64.070 62.100 0.089 0.000 1.142 163 T CB -0.480 68.397 68.868 0.014 0.000 0.866 163 T HN 0.224 nan 8.240 nan 0.000 0.444 164 T N 1.696 116.234 114.554 -0.026 0.000 2.809 164 T HA 0.307 4.659 4.350 0.004 0.000 0.260 164 T C 2.501 177.184 174.700 -0.029 0.000 1.039 164 T CA 0.999 63.081 62.100 -0.029 0.000 1.141 164 T CB -0.873 67.980 68.868 -0.025 0.000 0.869 164 T HN 0.585 nan 8.240 nan 0.000 0.437 165 A N 2.379 125.183 122.820 -0.027 0.000 1.849 165 A HA -0.189 4.133 4.320 0.004 0.000 0.217 165 A C 2.602 180.173 177.584 -0.022 0.000 1.202 165 A CA 2.834 54.865 52.037 -0.008 0.000 0.629 165 A CB -1.349 17.662 19.000 0.018 0.000 0.834 165 A HN 0.616 nan 8.150 nan 0.000 0.447 166 S N -1.010 114.649 115.700 -0.069 0.000 2.387 166 S HA -0.241 4.231 4.470 0.004 0.000 0.230 166 S C 1.846 176.409 174.600 -0.062 0.000 1.035 166 S CA 2.114 60.264 58.200 -0.083 0.000 1.014 166 S CB -0.506 62.604 63.200 -0.151 0.000 0.836 166 S HN 0.347 nan 8.310 nan 0.000 0.466 167 M N 1.269 120.823 119.600 -0.076 0.000 2.200 167 M HA 0.272 4.754 4.480 0.004 0.000 0.265 167 M C 2.193 178.471 176.300 -0.036 0.000 1.066 167 M CA 0.745 55.989 55.300 -0.094 0.000 1.127 167 M CB -1.567 30.966 32.600 -0.112 0.000 1.379 167 M HN 0.335 nan 8.290 nan 0.000 0.420 168 L N -0.196 121.016 121.223 -0.019 0.000 1.970 168 L HA -0.257 4.085 4.340 0.004 0.000 0.212 168 L C 2.587 179.463 176.870 0.010 0.000 1.071 168 L CA 1.403 56.243 54.840 0.000 0.000 0.751 168 L CB -0.784 41.279 42.059 0.006 0.000 0.889 168 L HN 0.194 nan 8.230 nan 0.000 0.432 169 K N 0.537 120.945 120.400 0.013 0.000 2.032 169 K HA -0.186 4.136 4.320 0.004 0.000 0.209 169 K C 1.946 178.561 176.600 0.026 0.000 1.048 169 K CA 1.839 58.138 56.287 0.021 0.000 0.927 169 K CB -0.512 32.000 32.500 0.019 0.000 0.712 169 K HN 0.275 nan 8.250 nan 0.000 0.441 170 A N 1.104 123.941 122.820 0.029 0.000 1.883 170 A HA -0.227 4.095 4.320 0.004 0.000 0.217 170 A C 2.194 179.821 177.584 0.072 0.000 1.186 170 A CA 2.143 54.224 52.037 0.073 0.000 0.624 170 A CB -0.726 18.333 19.000 0.098 0.000 0.822 170 A HN 0.491 nan 8.150 nan 0.000 0.444 171 K N -0.126 120.302 120.400 0.048 0.000 2.063 171 K HA -0.261 4.061 4.320 0.004 0.000 0.208 171 K C 2.013 178.634 176.600 0.036 0.000 1.048 171 K CA 1.974 58.288 56.287 0.045 0.000 0.928 171 K CB -0.212 32.304 32.500 0.028 0.000 0.713 171 K HN 0.525 nan 8.250 nan 0.000 0.442 172 E N 0.956 121.173 120.200 0.029 0.000 2.130 172 E HA -0.204 4.148 4.350 0.004 0.000 0.196 172 E C 1.053 177.666 176.600 0.022 0.000 0.998 172 E CA 1.965 58.379 56.400 0.023 0.000 0.806 172 E CB -0.043 29.669 29.700 0.021 0.000 0.738 172 E HN 0.342 nan 8.360 nan 0.000 0.459 173 D N -1.057 119.360 120.400 0.028 0.000 2.378 173 D HA 0.015 4.657 4.640 0.004 0.000 0.227 173 D C 1.026 177.340 176.300 0.023 0.000 1.012 173 D CA 1.014 55.028 54.000 0.023 0.000 0.905 173 D CB 0.405 41.221 40.800 0.027 0.000 0.895 173 D HN 0.443 nan 8.370 nan 0.000 0.532 174 G N 0.690 109.507 108.800 0.027 0.000 2.157 174 G HA2 -0.264 3.698 3.960 0.004 0.000 0.239 174 G HA3 -0.264 3.698 3.960 0.004 0.000 0.239 174 G C 0.259 175.177 174.900 0.031 0.000 0.982 174 G CA -0.256 44.858 45.100 0.023 0.000 0.650 174 G HN 0.314 nan 8.290 nan 0.000 0.527 175 L N 2.267 123.521 121.223 0.053 0.000 2.395 175 L HA 0.439 4.781 4.340 0.004 0.000 0.269 175 L C -1.209 175.723 176.870 0.104 0.000 1.133 175 L CA -1.975 52.911 54.840 0.077 0.000 0.812 175 L CB 0.861 43.003 42.059 0.138 0.000 1.125 175 L HN 0.010 nan 8.230 nan 0.000 0.452 176 P HA 0.148 nan 4.420 nan 0.000 0.278 176 P C -0.802 176.607 177.300 0.182 0.000 1.238 176 P CA -0.585 62.576 63.100 0.101 0.000 0.794 176 P CB 0.936 32.671 31.700 0.058 0.000 0.955 177 M N 3.195 122.867 119.600 0.120 0.000 2.228 177 M HA 0.328 4.810 4.480 0.004 0.000 0.326 177 M C -1.773 174.607 176.300 0.134 0.000 1.122 177 M CA -2.572 52.789 55.300 0.101 0.000 1.161 177 M CB -0.730 31.898 32.600 0.047 0.000 1.437 177 M HN 0.312 nan 8.290 nan 0.000 0.465 178 P HA 0.307 nan 4.420 nan 0.000 0.281 178 P C -0.098 177.246 177.300 0.073 0.000 1.281 178 P CA -0.302 62.873 63.100 0.124 0.000 0.811 178 P CB 0.457 32.212 31.700 0.092 0.000 1.154 179 A N 0.161 123.022 122.820 0.068 0.000 1.986 179 A HA 0.154 4.477 4.320 0.004 0.000 0.220 179 A C 1.169 178.781 177.584 0.046 0.000 1.171 179 A CA 2.077 54.131 52.037 0.029 0.000 0.640 179 A CB -1.349 17.655 19.000 0.006 0.000 0.811 179 A HN 0.847 nan 8.150 nan 0.000 0.451 180 G N -3.086 105.779 108.800 0.108 0.000 2.349 180 G HA2 0.483 4.445 3.960 0.004 0.000 0.294 180 G HA3 0.483 4.445 3.960 0.004 0.000 0.294 180 G C -1.600 173.412 174.900 0.186 0.000 1.380 180 G CA -0.718 44.515 45.100 0.221 0.000 0.811 180 G HN 0.466 nan 8.290 nan 0.000 0.519 181 L N -0.238 121.097 121.223 0.186 0.000 2.386 181 L HA 0.761 5.103 4.340 0.004 0.000 0.271 181 L C -0.621 176.194 176.870 -0.091 0.000 0.993 181 L CA -1.200 53.656 54.840 0.027 0.000 0.819 181 L CB 2.345 44.400 42.059 -0.008 0.000 1.294 181 L HN 0.347 nan 8.230 nan 0.000 0.414 182 V N 3.369 123.194 119.914 -0.148 0.000 2.483 182 V HA 0.534 4.657 4.120 0.004 0.000 0.297 182 V C -0.229 175.735 176.094 -0.217 0.000 1.027 182 V CA -0.305 61.833 62.300 -0.270 0.000 0.855 182 V CB 1.825 33.507 31.823 -0.235 0.000 0.995 182 V HN 0.725 nan 8.190 nan 0.000 0.424 183 M N 5.780 125.259 119.600 -0.202 0.000 2.321 183 M HA 0.597 5.080 4.480 0.004 0.000 0.315 183 M C -1.613 174.629 176.300 -0.097 0.000 1.052 183 M CA -0.663 54.557 55.300 -0.134 0.000 0.936 183 M CB 2.193 34.745 32.600 -0.079 0.000 1.639 183 M HN 0.334 nan 8.290 nan 0.000 0.433 184 L N 2.539 123.707 121.223 -0.092 0.000 2.294 184 L HA 0.429 4.771 4.340 0.004 0.000 0.283 184 L C 0.309 177.147 176.870 -0.052 0.000 1.015 184 L CA 0.105 54.898 54.840 -0.078 0.000 0.831 184 L CB 1.280 43.257 42.059 -0.138 0.000 1.217 184 L HN 0.868 nan 8.230 nan 0.000 0.420 185 S N 2.846 118.561 115.700 0.025 0.000 3.628 185 S HA -0.102 4.370 4.470 0.004 0.000 0.373 185 S C -2.214 172.462 174.600 0.127 0.000 0.968 185 S CA -0.226 58.016 58.200 0.070 0.000 1.215 185 S CB -1.431 61.669 63.200 -0.166 0.000 0.912 185 S HN 0.541 nan 8.310 nan 0.000 0.495 186 P HA 0.076 nan 4.420 nan 0.000 0.264 186 P C -0.310 177.144 177.300 0.258 0.000 1.193 186 P CA 0.164 63.343 63.100 0.131 0.000 0.763 186 P CB 0.233 31.976 31.700 0.071 0.000 0.810 187 F N 5.302 125.299 119.950 0.078 0.000 2.334 187 F HA 0.184 4.713 4.527 0.003 0.000 0.365 187 F C 0.914 176.770 175.800 0.094 0.000 1.124 187 F CA -0.799 57.264 58.000 0.105 0.000 1.166 187 F CB 0.623 39.700 39.000 0.127 0.000 1.355 187 F HN 0.085 nan 8.300 nan 0.000 0.532 188 V N 0.050 120.051 119.914 0.146 0.000 3.477 188 V HA 0.251 4.373 4.120 0.004 0.000 0.297 188 V C -0.389 175.637 176.094 -0.114 0.000 1.433 188 V CA -0.023 62.254 62.300 -0.038 0.000 1.052 188 V CB 0.356 32.168 31.823 -0.018 0.000 0.895 188 V HN 0.596 nan 8.190 nan 0.000 0.438 189 D N 0.685 121.043 120.400 -0.070 0.000 2.404 189 D HA 0.356 4.998 4.640 0.004 0.000 0.267 189 D C 0.499 176.798 176.300 -0.001 0.000 1.194 189 D CA -0.447 53.535 54.000 -0.031 0.000 0.910 189 D CB 1.297 42.098 40.800 0.002 0.000 1.090 189 D HN 0.055 nan 8.370 nan 0.000 0.511 190 L N 2.409 123.550 121.223 -0.136 0.000 2.633 190 L HA -0.009 4.333 4.340 0.004 0.000 0.235 190 L C 2.479 179.377 176.870 0.047 0.000 1.163 190 L CA 1.207 55.978 54.840 -0.115 0.000 0.859 190 L CB -0.875 41.052 42.059 -0.219 0.000 0.973 190 L HN 0.513 nan 8.230 nan 0.000 0.451 191 T N -4.363 110.251 114.554 0.100 0.000 3.023 191 T HA -0.052 4.300 4.350 0.004 0.000 0.266 191 T C 1.218 175.984 174.700 0.109 0.000 1.093 191 T CA 0.009 62.165 62.100 0.094 0.000 1.129 191 T CB -0.276 68.665 68.868 0.121 0.000 0.899 191 T HN 0.219 nan 8.240 nan 0.000 0.491 192 L N 1.396 122.709 121.223 0.150 0.000 3.737 192 L HA -0.204 4.138 4.340 0.004 0.000 0.418 192 L C 1.424 178.353 176.870 0.098 0.000 1.216 192 L CA 0.417 55.343 54.840 0.143 0.000 0.915 192 L CB -2.684 39.454 42.059 0.132 0.000 1.834 192 L HN 0.636 nan 8.230 nan 0.000 0.943 193 S N -3.065 112.701 115.700 0.111 0.000 2.540 193 S HA 0.215 4.687 4.470 0.004 0.000 0.218 193 S C 0.924 175.585 174.600 0.101 0.000 0.977 193 S CA -0.533 57.722 58.200 0.092 0.000 0.918 193 S CB 0.496 63.755 63.200 0.098 0.000 0.806 193 S HN 0.431 nan 8.310 nan 0.000 0.496 194 R N 0.380 120.951 120.500 0.119 0.000 2.747 194 R HA 0.301 4.643 4.340 0.004 0.000 0.278 194 R C 0.865 177.265 176.300 0.166 0.000 1.153 194 R CA -0.013 56.176 56.100 0.149 0.000 1.206 194 R CB -0.192 30.200 30.300 0.153 0.000 1.161 194 R HN 0.444 nan 8.270 nan 0.000 0.589 195 W N 0.621 121.936 121.300 0.025 0.000 2.333 195 W HA -0.257 4.405 4.660 0.004 0.000 0.316 195 W C 2.177 178.702 176.519 0.010 0.000 1.215 195 W CA 2.453 59.807 57.345 0.016 0.000 1.278 195 W CB -0.591 28.876 29.460 0.012 0.000 1.154 195 W HN 0.675 nan 8.180 nan 0.000 0.486 196 S N 0.451 116.335 115.700 0.305 0.000 2.383 196 S HA -0.313 4.159 4.470 0.004 0.000 0.229 196 S C 1.711 176.227 174.600 -0.140 0.000 1.030 196 S CA 1.562 59.793 58.200 0.053 0.000 1.002 196 S CB -1.256 62.082 63.200 0.230 0.000 0.829 196 S HN 0.494 nan 8.310 nan 0.000 0.467 197 N N 2.003 120.670 118.700 -0.055 0.000 2.094 197 N HA -0.103 4.639 4.740 0.004 0.000 0.191 197 N C 1.895 177.315 175.510 -0.149 0.000 1.023 197 N CA 1.870 54.875 53.050 -0.074 0.000 0.857 197 N CB -0.452 38.029 38.487 -0.010 0.000 1.013 197 N HN 0.555 nan 8.380 nan 0.000 0.426 198 S N 1.508 117.080 115.700 -0.213 0.000 2.309 198 S HA 0.026 4.498 4.470 0.004 0.000 0.206 198 S C 1.562 175.949 174.600 -0.356 0.000 1.028 198 S CA 0.289 58.342 58.200 -0.245 0.000 0.972 198 S CB -0.528 62.530 63.200 -0.238 0.000 0.961 198 S HN 0.326 nan 8.310 nan 0.000 0.449 199 N N 1.451 119.775 118.700 -0.626 0.000 2.182 199 N HA -0.108 4.635 4.740 0.004 0.000 0.192 199 N C 1.375 176.617 175.510 -0.447 0.000 1.007 199 N CA 1.146 53.788 53.050 -0.680 0.000 0.873 199 N CB -0.256 37.394 38.487 -1.394 0.000 0.998 199 N HN 0.328 nan 8.380 nan 0.000 0.436 200 L N -0.178 120.805 121.223 -0.400 0.000 2.638 200 L HA 0.219 4.562 4.340 0.004 0.000 0.232 200 L C 2.222 178.964 176.870 -0.212 0.000 1.099 200 L CA -0.085 54.601 54.840 -0.257 0.000 0.883 200 L CB -0.069 41.879 42.059 -0.185 0.000 1.136 200 L HN -0.023 nan 8.230 nan 0.000 0.492 201 A N 0.504 123.204 122.820 -0.201 0.000 1.985 201 A HA -0.309 4.014 4.320 0.004 0.000 0.223 201 A C 1.700 179.171 177.584 -0.188 0.000 1.189 201 A CA 2.499 54.435 52.037 -0.169 0.000 0.658 201 A CB -0.426 18.495 19.000 -0.132 0.000 0.820 201 A HN 0.355 nan 8.150 nan 0.000 0.464 202 D N -1.679 118.614 120.400 -0.179 0.000 2.349 202 D HA 0.057 4.699 4.640 0.004 0.000 0.215 202 D C 1.881 178.021 176.300 -0.266 0.000 1.016 202 D CA 0.448 54.362 54.000 -0.142 0.000 0.870 202 D CB -0.032 40.722 40.800 -0.076 0.000 0.917 202 D HN 0.535 nan 8.370 nan 0.000 0.524 203 R N -0.139 120.125 120.500 -0.394 0.000 2.365 203 R HA 0.096 4.438 4.340 0.004 0.000 0.223 203 R C 0.099 175.803 176.300 -0.993 0.000 0.899 203 R CA -0.126 55.599 56.100 -0.625 0.000 1.059 203 R CB 0.922 31.050 30.300 -0.286 0.000 1.086 203 R HN -0.053 nan 8.270 nan 0.000 0.522 204 D N 0.365 120.334 120.400 -0.718 0.000 2.428 204 D HA 0.058 4.700 4.640 0.004 0.000 0.221 204 D C -0.235 175.767 176.300 -0.495 0.000 1.123 204 D CA -0.306 53.380 54.000 -0.523 0.000 0.869 204 D CB 0.494 41.125 40.800 -0.281 0.000 1.032 204 D HN -0.009 nan 8.370 nan 0.000 0.506 205 F N 2.510 122.420 119.950 -0.067 0.000 2.693 205 F HA 0.207 4.736 4.527 0.003 0.000 0.303 205 F C 1.653 177.415 175.800 -0.064 0.000 1.097 205 F CA -0.178 57.774 58.000 -0.079 0.000 1.330 205 F CB 0.173 39.104 39.000 -0.114 0.000 1.067 205 F HN 0.300 nan 8.300 nan 0.000 0.565 206 L N -0.871 120.386 121.223 0.056 0.000 2.547 206 L HA 0.417 4.759 4.340 0.004 0.000 0.218 206 L C 1.048 177.911 176.870 -0.013 0.000 1.048 206 L CA 0.237 55.120 54.840 0.071 0.000 0.859 206 L CB 0.176 42.333 42.059 0.163 0.000 1.128 206 L HN -0.007 nan 8.230 nan 0.000 0.483 207 A N 1.077 123.814 122.820 -0.139 0.000 2.938 207 A HA 0.401 4.724 4.320 0.004 0.000 0.344 207 A C -0.171 177.301 177.584 -0.186 0.000 1.142 207 A CA -0.521 51.366 52.037 -0.250 0.000 0.841 207 A CB -0.101 18.557 19.000 -0.571 0.000 1.083 207 A HN 0.170 nan 8.150 nan 0.000 0.479 208 E N 1.650 121.790 120.200 -0.099 0.000 2.376 208 E HA 0.151 4.503 4.350 0.004 0.000 0.254 208 E C -1.695 174.865 176.600 -0.067 0.000 1.213 208 E CA -1.814 54.544 56.400 -0.071 0.000 0.945 208 E CB 0.348 30.038 29.700 -0.017 0.000 1.057 208 E HN 0.219 nan 8.360 nan 0.000 0.479 209 P HA -0.233 nan 4.420 nan 0.000 0.208 209 P C 0.634 177.927 177.300 -0.011 0.000 1.180 209 P CA 1.420 64.500 63.100 -0.032 0.000 0.935 209 P CB 0.094 31.778 31.700 -0.026 0.000 0.785 210 D N -0.964 119.435 120.400 -0.001 0.000 2.108 210 D HA -0.176 4.467 4.640 0.004 0.000 0.190 210 D C 1.989 178.301 176.300 0.020 0.000 0.995 210 D CA 2.451 56.459 54.000 0.014 0.000 0.834 210 D CB -1.506 39.303 40.800 0.015 0.000 0.967 210 D HN 0.271 nan 8.370 nan 0.000 0.446 211 T N -0.310 114.251 114.554 0.012 0.000 2.718 211 T HA -0.224 4.128 4.350 0.004 0.000 0.266 211 T C 2.253 176.963 174.700 0.017 0.000 1.033 211 T CA 1.217 63.327 62.100 0.016 0.000 1.151 211 T CB -0.633 68.235 68.868 -0.000 0.000 0.853 211 T HN 0.124 nan 8.240 nan 0.000 0.466 212 L N 0.721 121.937 121.223 -0.011 0.000 2.121 212 L HA 0.299 4.641 4.340 0.004 0.000 0.200 212 L C 2.737 179.658 176.870 0.085 0.000 1.132 212 L CA 0.806 55.645 54.840 -0.003 0.000 0.782 212 L CB -1.484 40.526 42.059 -0.082 0.000 0.940 212 L HN 0.541 nan 8.230 nan 0.000 0.458 213 G N 0.080 108.917 108.800 0.063 0.000 3.304 213 G HA2 -0.422 3.540 3.960 0.004 0.000 0.859 213 G HA3 -0.422 3.540 3.960 0.004 0.000 0.859 213 G C 0.960 175.917 174.900 0.095 0.000 0.958 213 G CA 0.996 46.140 45.100 0.073 0.000 0.765 213 G HN 0.498 nan 8.290 nan 0.000 1.149 214 E N -0.040 120.202 120.200 0.071 0.000 2.516 214 E HA 0.024 4.377 4.350 0.004 0.000 0.199 214 E C 2.332 178.986 176.600 0.089 0.000 1.069 214 E CA 0.044 56.486 56.400 0.070 0.000 0.876 214 E CB -0.166 29.563 29.700 0.048 0.000 0.843 214 E HN 0.362 nan 8.360 nan 0.000 0.530 215 M N -0.006 119.655 119.600 0.103 0.000 2.619 215 M HA -0.056 4.426 4.480 0.004 0.000 0.251 215 M C 2.041 178.447 176.300 0.176 0.000 1.106 215 M CA 0.718 56.089 55.300 0.120 0.000 1.086 215 M CB -0.350 32.310 32.600 0.101 0.000 1.465 215 M HN 0.067 nan 8.290 nan 0.000 0.506 216 S N -1.343 114.480 115.700 0.204 0.000 2.483 216 S HA -0.022 4.450 4.470 0.004 0.000 0.221 216 S C 1.687 176.399 174.600 0.186 0.000 1.030 216 S CA 0.360 58.724 58.200 0.274 0.000 0.925 216 S CB -0.039 63.368 63.200 0.345 0.000 0.795 216 S HN 0.271 nan 8.310 nan 0.000 0.511 217 E N 2.178 122.452 120.200 0.124 0.000 2.171 217 E HA -0.066 4.287 4.350 0.004 0.000 0.197 217 E C 1.678 178.325 176.600 0.079 0.000 0.997 217 E CA 1.180 57.621 56.400 0.069 0.000 0.810 217 E CB -0.872 28.859 29.700 0.051 0.000 0.738 217 E HN 0.650 nan 8.360 nan 0.000 0.467 218 L N -0.526 120.770 121.223 0.122 0.000 2.349 218 L HA -0.192 4.151 4.340 0.004 0.000 0.220 218 L C 2.036 179.010 176.870 0.173 0.000 1.130 218 L CA 1.393 56.312 54.840 0.132 0.000 0.791 218 L CB -0.380 41.770 42.059 0.152 0.000 0.918 218 L HN 0.302 nan 8.230 nan 0.000 0.444 219 Y N -1.028 119.293 120.300 0.035 0.000 2.500 219 Y HA -0.017 4.535 4.550 0.003 0.000 0.284 219 Y C 2.245 178.119 175.900 -0.044 0.000 1.118 219 Y CA 0.438 58.536 58.100 -0.003 0.000 1.241 219 Y CB 0.325 38.722 38.460 -0.104 0.000 1.171 219 Y HN -0.169 nan 8.280 nan 0.000 0.540 220 V N 0.631 120.447 119.914 -0.163 0.000 2.358 220 V HA -0.078 4.045 4.120 0.004 0.000 0.246 220 V C 2.026 178.018 176.094 -0.170 0.000 1.047 220 V CA 1.491 63.637 62.300 -0.256 0.000 1.035 220 V CB -1.650 30.085 31.823 -0.147 0.000 0.658 220 V HN 0.755 nan 8.190 nan 0.000 0.452 221 G N 0.409 109.161 108.800 -0.081 0.000 2.622 221 G HA2 -0.255 3.707 3.960 0.004 0.000 0.307 221 G HA3 -0.255 3.707 3.960 0.004 0.000 0.307 221 G C 0.592 175.465 174.900 -0.046 0.000 1.226 221 G CA 0.095 45.168 45.100 -0.045 0.000 0.997 221 G HN 1.392 nan 8.290 nan 0.000 0.551 222 G N 0.555 109.332 108.800 -0.038 0.000 3.161 222 G HA2 0.571 4.534 3.960 0.004 0.000 0.328 222 G HA3 0.571 4.534 3.960 0.004 0.000 0.328 222 G C -0.375 174.501 174.900 -0.041 0.000 1.037 222 G CA 0.377 45.457 45.100 -0.034 0.000 1.416 222 G HN 0.587 nan 8.290 nan 0.000 0.486 223 E N 0.655 120.812 120.200 -0.072 0.000 2.412 223 E HA 0.118 4.470 4.350 0.004 0.000 0.279 223 E C -1.667 174.855 176.600 -0.130 0.000 0.984 223 E CA -0.831 55.511 56.400 -0.097 0.000 0.788 223 E CB 2.243 31.860 29.700 -0.137 0.000 1.277 223 E HN 0.294 nan 8.360 nan 0.000 0.455 224 D N 1.044 121.362 120.400 -0.136 0.000 2.339 224 D HA 0.086 4.728 4.640 0.004 0.000 0.256 224 D C 1.000 177.190 176.300 -0.182 0.000 1.214 224 D CA 0.187 54.103 54.000 -0.141 0.000 0.877 224 D CB 0.506 41.228 40.800 -0.129 0.000 1.111 224 D HN 0.286 nan 8.370 nan 0.000 0.478 225 R N 2.710 123.116 120.500 -0.156 0.000 2.204 225 R HA -0.169 4.174 4.340 0.004 0.000 0.253 225 R C 1.445 177.661 176.300 -0.140 0.000 1.172 225 R CA 1.162 57.172 56.100 -0.151 0.000 0.994 225 R CB 0.132 30.378 30.300 -0.091 0.000 0.874 225 R HN 0.444 nan 8.270 nan 0.000 0.462 226 K N 0.528 120.823 120.400 -0.176 0.000 2.418 226 K HA -0.040 4.282 4.320 0.004 0.000 0.195 226 K C 0.337 176.870 176.600 -0.112 0.000 1.035 226 K CA -0.049 56.112 56.287 -0.209 0.000 1.003 226 K CB -0.283 31.949 32.500 -0.446 0.000 0.793 226 K HN 0.275 nan 8.250 nan 0.000 0.494 227 N N 2.905 121.506 118.700 -0.165 0.000 2.223 227 N HA -0.084 4.658 4.740 0.004 0.000 0.271 227 N C -1.566 173.868 175.510 -0.127 0.000 1.315 227 N CA -0.798 52.152 53.050 -0.167 0.000 0.835 227 N CB 0.881 39.195 38.487 -0.288 0.000 1.066 227 N HN -0.095 nan 8.380 nan 0.000 0.486 228 P HA -0.223 nan 4.420 nan 0.000 0.216 228 P C 1.083 178.358 177.300 -0.042 0.000 1.154 228 P CA 1.195 64.292 63.100 -0.005 0.000 0.865 228 P CB 0.131 31.841 31.700 0.016 0.000 0.789 229 L N -1.617 119.570 121.223 -0.060 0.000 2.622 229 L HA 0.022 4.364 4.340 0.004 0.000 0.233 229 L C 2.422 179.200 176.870 -0.154 0.000 1.156 229 L CA 1.107 55.939 54.840 -0.012 0.000 0.866 229 L CB -0.913 41.273 42.059 0.212 0.000 0.980 229 L HN -0.028 nan 8.230 nan 0.000 0.448 230 I N -2.977 117.393 120.570 -0.334 0.000 3.194 230 I HA 0.045 4.217 4.170 0.004 0.000 0.271 230 I C 0.577 176.568 176.117 -0.211 0.000 1.150 230 I CA 0.325 61.395 61.300 -0.384 0.000 1.440 230 I CB 0.292 37.948 38.000 -0.574 0.000 1.276 230 I HN -0.112 nan 8.210 nan 0.000 0.457 231 S N 1.792 117.415 115.700 -0.127 0.000 2.150 231 S HA 0.283 4.755 4.470 0.004 0.000 0.171 231 S C -1.873 172.699 174.600 -0.047 0.000 1.620 231 S CA -0.985 57.180 58.200 -0.058 0.000 1.190 231 S CB 0.948 64.223 63.200 0.124 0.000 1.102 231 S HN -0.052 nan 8.310 nan 0.000 0.464 232 P HA -0.162 nan 4.420 nan 0.000 0.218 232 P C 1.516 178.760 177.300 -0.095 0.000 1.147 232 P CA 0.818 63.883 63.100 -0.058 0.000 0.827 232 P CB 0.123 31.795 31.700 -0.046 0.000 0.778 233 V N -1.772 118.026 119.914 -0.193 0.000 2.332 233 V HA -0.246 3.877 4.120 0.004 0.000 0.248 233 V C 1.606 177.502 176.094 -0.329 0.000 1.055 233 V CA 1.807 63.923 62.300 -0.306 0.000 1.038 233 V CB -1.303 30.230 31.823 -0.482 0.000 0.651 233 V HN 0.125 nan 8.190 nan 0.000 0.450 234 Y N 0.022 120.305 120.300 -0.029 0.000 2.477 234 Y HA 0.498 5.050 4.550 0.004 0.000 0.303 234 Y C 0.960 176.844 175.900 -0.028 0.000 1.202 234 Y CA -0.074 58.009 58.100 -0.029 0.000 1.282 234 Y CB -0.920 37.516 38.460 -0.042 0.000 1.071 234 Y HN 0.226 nan 8.280 nan 0.000 0.510 235 A N -0.399 122.448 122.820 0.045 0.000 2.261 235 A HA 0.379 4.701 4.320 0.004 0.000 0.323 235 A C -0.489 177.107 177.584 0.020 0.000 1.107 235 A CA -0.644 51.413 52.037 0.033 0.000 0.883 235 A CB 0.402 19.409 19.000 0.012 0.000 1.251 235 A HN 0.109 nan 8.150 nan 0.000 0.502 236 D N 0.850 121.261 120.400 0.019 0.000 2.468 236 D HA 0.279 4.921 4.640 0.004 0.000 0.218 236 D C 0.614 176.919 176.300 0.009 0.000 1.155 236 D CA -0.082 53.927 54.000 0.015 0.000 0.924 236 D CB -0.053 40.757 40.800 0.016 0.000 1.029 236 D HN 0.388 nan 8.370 nan 0.000 0.515 237 L N 2.027 123.252 121.223 0.004 0.000 2.465 237 L HA -0.038 4.304 4.340 0.004 0.000 0.224 237 L C 1.382 178.256 176.870 0.007 0.000 1.145 237 L CA 0.044 54.885 54.840 0.002 0.000 0.834 237 L CB -0.635 41.421 42.059 -0.004 0.000 0.944 237 L HN 0.303 nan 8.230 nan 0.000 0.451 238 S N 0.195 115.901 115.700 0.009 0.000 2.554 238 S HA 0.201 4.674 4.470 0.004 0.000 0.290 238 S C 1.400 176.007 174.600 0.013 0.000 1.309 238 S CA 0.058 58.265 58.200 0.012 0.000 1.047 238 S CB 0.835 64.042 63.200 0.012 0.000 0.828 238 S HN 0.553 nan 8.310 nan 0.000 0.509 239 G N 1.705 110.514 108.800 0.015 0.000 2.284 239 G HA2 -0.241 3.722 3.960 0.004 0.000 0.247 239 G HA3 -0.241 3.722 3.960 0.004 0.000 0.247 239 G C 0.089 175.000 174.900 0.019 0.000 1.012 239 G CA 0.148 45.258 45.100 0.017 0.000 0.618 239 G HN 0.845 nan 8.290 nan 0.000 0.521 240 L N 3.028 124.261 121.223 0.017 0.000 2.467 240 L HA 0.339 4.681 4.340 0.004 0.000 0.270 240 L C -0.662 176.226 176.870 0.029 0.000 1.205 240 L CA -1.508 53.342 54.840 0.016 0.000 0.828 240 L CB 0.097 42.162 42.059 0.010 0.000 1.101 240 L HN 0.130 nan 8.230 nan 0.000 0.479 241 P HA 0.079 nan 4.420 nan 0.000 0.277 241 P C -0.871 176.483 177.300 0.090 0.000 1.276 241 P CA -0.605 62.529 63.100 0.056 0.000 0.788 241 P CB 0.410 32.144 31.700 0.056 0.000 1.114 242 E N 0.001 120.279 120.200 0.131 0.000 2.452 242 E HA 0.070 4.422 4.350 0.004 0.000 0.261 242 E C 0.016 176.785 176.600 0.282 0.000 0.987 242 E CA 0.567 57.095 56.400 0.214 0.000 0.926 242 E CB 0.004 29.863 29.700 0.265 0.000 0.934 242 E HN 0.348 nan 8.360 nan 0.000 0.452 243 M N 2.524 122.241 119.600 0.194 0.000 2.578 243 M HA 0.444 4.927 4.480 0.004 0.000 0.321 243 M C -0.902 175.335 176.300 -0.105 0.000 1.182 243 M CA -1.096 54.229 55.300 0.042 0.000 0.965 243 M CB 1.435 34.038 32.600 0.005 0.000 1.694 243 M HN 0.323 nan 8.290 nan 0.000 0.461 244 L N 3.436 124.406 121.223 -0.423 0.000 2.438 244 L HA 0.702 5.045 4.340 0.004 0.000 0.270 244 L C -1.848 174.810 176.870 -0.354 0.000 0.972 244 L CA -0.154 54.294 54.840 -0.653 0.000 0.831 244 L CB 1.508 42.585 42.059 -1.636 0.000 1.273 244 L HN 0.665 nan 8.230 nan 0.000 0.405 245 I N 4.577 125.075 120.570 -0.121 0.000 2.466 245 I HA 0.421 4.593 4.170 0.004 0.000 0.289 245 I C -1.042 175.255 176.117 0.299 0.000 1.026 245 I CA -0.662 60.652 61.300 0.024 0.000 1.078 245 I CB 1.717 39.741 38.000 0.040 0.000 1.249 245 I HN 0.564 nan 8.210 nan 0.000 0.429 246 H N 4.350 123.478 119.070 0.097 0.000 2.524 246 H HA 0.814 5.372 4.556 0.004 0.000 0.353 246 H C -0.985 174.529 175.328 0.309 0.000 1.136 246 H CA -0.894 55.342 56.048 0.313 0.000 1.193 246 H CB 2.452 32.381 29.762 0.279 0.000 1.558 246 H HN 0.309 nan 8.280 nan 0.000 0.515 247 V N 1.917 122.184 119.914 0.589 0.000 3.023 247 V HA 0.633 4.755 4.120 0.004 0.000 0.294 247 V C -0.092 176.301 176.094 0.498 0.000 1.324 247 V CA -0.284 62.292 62.300 0.461 0.000 0.979 247 V CB 2.102 34.093 31.823 0.280 0.000 1.093 247 V HN 0.943 nan 8.190 nan 0.000 0.434 248 G N 2.474 111.532 108.800 0.430 0.000 2.599 248 G HA2 0.430 4.392 3.960 0.004 0.000 0.264 248 G HA3 0.430 4.392 3.960 0.004 0.000 0.264 248 G C 1.087 176.087 174.900 0.166 0.000 1.200 248 G CA 0.263 45.510 45.100 0.244 0.000 0.896 248 G HN 1.558 nan 8.290 nan 0.000 0.536 249 S N -0.702 115.055 115.700 0.096 0.000 2.377 249 S HA -0.025 4.447 4.470 0.004 0.000 0.223 249 S C 0.958 175.598 174.600 0.066 0.000 1.030 249 S CA 0.756 59.002 58.200 0.076 0.000 0.970 249 S CB 0.033 63.260 63.200 0.045 0.000 0.830 249 S HN 0.471 nan 8.310 nan 0.000 0.473 250 E N 2.522 122.748 120.200 0.042 0.000 2.594 250 E HA 0.295 4.647 4.350 0.004 0.000 0.300 250 E C -0.599 175.990 176.600 -0.018 0.000 1.568 250 E CA 0.165 56.552 56.400 -0.022 0.000 1.811 250 E CB -0.431 29.231 29.700 -0.064 0.000 1.458 250 E HN 0.685 nan 8.360 nan 0.000 0.470 251 E N 0.050 120.272 120.200 0.037 0.000 2.199 251 E HA 0.409 4.761 4.350 0.004 0.000 0.265 251 E C 0.304 176.907 176.600 0.006 0.000 0.882 251 E CA -0.528 55.904 56.400 0.053 0.000 0.759 251 E CB 1.876 31.678 29.700 0.170 0.000 1.148 251 E HN 0.152 nan 8.360 nan 0.000 0.412 252 A N 3.780 126.557 122.820 -0.073 0.000 2.015 252 A HA -0.059 4.263 4.320 0.004 0.000 0.219 252 A C 1.509 179.079 177.584 -0.024 0.000 1.163 252 A CA 0.911 52.895 52.037 -0.087 0.000 0.646 252 A CB -0.138 18.776 19.000 -0.144 0.000 0.806 252 A HN 0.591 nan 8.150 nan 0.000 0.448 253 L N -0.088 121.130 121.223 -0.008 0.000 2.653 253 L HA 0.092 4.434 4.340 0.004 0.000 0.232 253 L C 1.882 178.834 176.870 0.137 0.000 1.169 253 L CA -0.338 54.542 54.840 0.067 0.000 0.951 253 L CB -0.078 42.004 42.059 0.039 0.000 1.181 253 L HN 0.368 nan 8.230 nan 0.000 0.460 254 L N -0.025 121.282 121.223 0.140 0.000 1.990 254 L HA -0.228 4.114 4.340 0.004 0.000 0.213 254 L C 2.458 179.420 176.870 0.154 0.000 1.072 254 L CA 1.962 56.900 54.840 0.163 0.000 0.755 254 L CB -0.605 41.565 42.059 0.184 0.000 0.889 254 L HN 0.137 nan 8.230 nan 0.000 0.432 255 S N -0.427 115.379 115.700 0.177 0.000 2.462 255 S HA -0.195 4.277 4.470 0.004 0.000 0.243 255 S C 1.454 176.119 174.600 0.107 0.000 1.003 255 S CA 1.259 59.551 58.200 0.152 0.000 0.970 255 S CB -0.604 62.718 63.200 0.202 0.000 0.762 255 S HN 0.574 nan 8.310 nan 0.000 0.510 256 D N 0.779 121.253 120.400 0.122 0.000 2.144 256 D HA 0.014 4.656 4.640 0.004 0.000 0.200 256 D C 2.100 178.446 176.300 0.077 0.000 0.978 256 D CA 0.864 54.926 54.000 0.104 0.000 0.833 256 D CB -0.173 40.731 40.800 0.175 0.000 0.961 256 D HN 0.232 nan 8.370 nan 0.000 0.470 257 S N -0.607 115.150 115.700 0.096 0.000 2.377 257 S HA -0.106 4.366 4.470 0.004 0.000 0.223 257 S C 2.151 176.782 174.600 0.051 0.000 1.030 257 S CA 1.495 59.743 58.200 0.079 0.000 0.970 257 S CB -0.407 62.859 63.200 0.109 0.000 0.830 257 S HN 0.492 nan 8.310 nan 0.000 0.473 258 T N 0.133 114.718 114.554 0.051 0.000 2.821 258 T HA -0.072 4.280 4.350 0.004 0.000 0.267 258 T C 1.840 176.544 174.700 0.006 0.000 1.046 258 T CA 1.714 63.828 62.100 0.022 0.000 1.139 258 T CB -0.927 67.948 68.868 0.012 0.000 0.871 258 T HN 0.257 nan 8.240 nan 0.000 0.454 259 T N 1.988 116.546 114.554 0.007 0.000 2.737 259 T HA 0.165 4.517 4.350 0.004 0.000 0.265 259 T C 1.855 176.535 174.700 -0.033 0.000 1.038 259 T CA 0.844 62.932 62.100 -0.020 0.000 1.144 259 T CB -0.530 68.316 68.868 -0.037 0.000 0.866 259 T HN 0.228 nan 8.240 nan 0.000 0.434 260 L N 0.716 121.923 121.223 -0.027 0.000 2.013 260 L HA -0.206 4.136 4.340 0.004 0.000 0.212 260 L C 2.844 179.705 176.870 -0.015 0.000 1.073 260 L CA 1.716 56.538 54.840 -0.030 0.000 0.753 260 L CB -0.663 41.387 42.059 -0.014 0.000 0.890 260 L HN 0.296 nan 8.230 nan 0.000 0.432 261 A N -0.264 122.554 122.820 -0.002 0.000 1.873 261 A HA -0.331 3.991 4.320 0.004 0.000 0.218 261 A C 2.175 179.757 177.584 -0.002 0.000 1.193 261 A CA 2.166 54.205 52.037 0.003 0.000 0.629 261 A CB -0.764 18.242 19.000 0.009 0.000 0.826 261 A HN 0.632 nan 8.150 nan 0.000 0.447 262 E N -0.896 119.299 120.200 -0.009 0.000 2.038 262 E HA -0.264 4.088 4.350 0.004 0.000 0.195 262 E C 2.256 178.849 176.600 -0.012 0.000 1.000 262 E CA 1.288 57.681 56.400 -0.012 0.000 0.803 262 E CB -0.115 29.575 29.700 -0.017 0.000 0.750 262 E HN 0.371 nan 8.360 nan 0.000 0.448 263 R N 0.453 120.939 120.500 -0.022 0.000 2.070 263 R HA -0.044 4.298 4.340 0.004 0.000 0.233 263 R C 2.376 178.669 176.300 -0.012 0.000 1.137 263 R CA 1.397 57.484 56.100 -0.022 0.000 0.945 263 R CB -1.473 28.801 30.300 -0.044 0.000 0.845 263 R HN 0.347 nan 8.270 nan 0.000 0.430 264 A N 0.928 123.741 122.820 -0.012 0.000 1.883 264 A HA -0.105 4.217 4.320 0.004 0.000 0.217 264 A C 2.452 180.040 177.584 0.006 0.000 1.186 264 A CA 2.088 54.124 52.037 -0.002 0.000 0.624 264 A CB -1.344 17.656 19.000 0.001 0.000 0.822 264 A HN 0.423 nan 8.150 nan 0.000 0.444 265 G N -0.296 108.508 108.800 0.006 0.000 2.586 265 G HA2 -0.146 3.816 3.960 0.004 0.000 0.218 265 G HA3 -0.146 3.816 3.960 0.004 0.000 0.218 265 G C 1.830 176.735 174.900 0.009 0.000 1.216 265 G CA 2.120 47.227 45.100 0.011 0.000 0.786 265 G HN 1.050 nan 8.290 nan 0.000 0.583 266 A N 0.844 123.667 122.820 0.004 0.000 1.997 266 A HA 0.162 4.484 4.320 0.004 0.000 0.221 266 A C 2.520 180.108 177.584 0.007 0.000 1.172 266 A CA 2.343 54.383 52.037 0.004 0.000 0.645 266 A CB -0.623 18.378 19.000 0.002 0.000 0.813 266 A HN 1.161 nan 8.150 nan 0.000 0.454 267 A N -1.172 121.652 122.820 0.007 0.000 2.291 267 A HA 0.436 4.758 4.320 0.004 0.000 0.220 267 A C 1.542 179.133 177.584 0.012 0.000 1.262 267 A CA 0.907 52.950 52.037 0.009 0.000 0.867 267 A CB -1.422 17.582 19.000 0.007 0.000 0.888 267 A HN 1.953 nan 8.150 nan 0.000 0.487 268 G N -0.836 107.972 108.800 0.013 0.000 2.323 268 G HA2 -0.162 3.801 3.960 0.004 0.000 0.292 268 G HA3 -0.162 3.801 3.960 0.004 0.000 0.292 268 G C -0.045 174.868 174.900 0.022 0.000 1.040 268 G CA 0.434 45.544 45.100 0.017 0.000 0.942 268 G HN 0.797 nan 8.290 nan 0.000 0.506 269 V N 0.335 120.263 119.914 0.025 0.000 2.459 269 V HA 0.634 4.756 4.120 0.004 0.000 0.295 269 V C 1.006 177.126 176.094 0.044 0.000 1.029 269 V CA -0.043 62.277 62.300 0.033 0.000 0.874 269 V CB 1.792 33.632 31.823 0.028 0.000 0.985 269 V HN 0.689 nan 8.190 nan 0.000 0.438 270 S N 4.563 120.299 115.700 0.061 0.000 2.537 270 S HA 0.353 4.825 4.470 0.004 0.000 0.286 270 S C -0.543 174.113 174.600 0.094 0.000 1.299 270 S CA -0.183 58.066 58.200 0.081 0.000 1.067 270 S CB 0.237 63.499 63.200 0.102 0.000 0.864 270 S HN 0.557 nan 8.310 nan 0.000 0.494 271 V N 5.675 125.640 119.914 0.084 0.000 2.612 271 V HA 0.440 4.562 4.120 0.004 0.000 0.301 271 V C -0.617 175.523 176.094 0.077 0.000 1.059 271 V CA -0.723 61.620 62.300 0.071 0.000 0.886 271 V CB 1.877 33.724 31.823 0.039 0.000 1.007 271 V HN 0.915 nan 8.190 nan 0.000 0.426 272 E N 4.716 124.963 120.200 0.078 0.000 2.155 272 E HA 0.538 4.891 4.350 0.004 0.000 0.264 272 E C -1.348 175.278 176.600 0.044 0.000 0.886 272 E CA -0.577 55.871 56.400 0.081 0.000 0.752 272 E CB 2.441 32.229 29.700 0.147 0.000 1.133 272 E HN 0.373 nan 8.360 nan 0.000 0.414 273 L N 3.443 124.696 121.223 0.050 0.000 2.362 273 L HA 0.556 4.898 4.340 0.004 0.000 0.275 273 L C -1.321 175.569 176.870 0.033 0.000 0.998 273 L CA -0.510 54.366 54.840 0.060 0.000 0.820 273 L CB 1.514 43.595 42.059 0.037 0.000 1.270 273 L HN 0.525 nan 8.230 nan 0.000 0.415 274 K N 5.714 126.147 120.400 0.056 0.000 2.507 274 K HA 0.558 4.881 4.320 0.004 0.000 0.252 274 K C -1.379 175.126 176.600 -0.158 0.000 0.943 274 K CA -0.566 55.620 56.287 -0.169 0.000 0.808 274 K CB 1.770 34.043 32.500 -0.377 0.000 1.142 274 K HN 0.631 nan 8.250 nan 0.000 0.426 275 I N 3.918 124.348 120.570 -0.234 0.000 2.336 275 I HA 0.311 4.483 4.170 0.004 0.000 0.292 275 I C -0.892 175.057 176.117 -0.280 0.000 0.991 275 I CA -0.783 60.464 61.300 -0.088 0.000 1.227 275 I CB 0.827 38.800 38.000 -0.045 0.000 1.366 275 I HN 0.483 nan 8.210 nan 0.000 0.466 276 W N 7.613 128.829 121.300 -0.140 0.000 2.314 276 W HA 0.438 5.101 4.660 0.004 0.000 0.310 276 W C -2.349 174.029 176.519 -0.236 0.000 1.075 276 W CA -2.217 54.968 57.345 -0.265 0.000 1.253 276 W CB 0.280 29.388 29.460 -0.588 0.000 1.238 276 W HN 0.183 nan 8.180 nan 0.000 0.440 277 P HA -0.123 nan 4.420 nan 0.000 0.265 277 P C 0.333 177.632 177.300 -0.002 0.000 1.187 277 P CA 0.935 64.030 63.100 -0.009 0.000 0.766 277 P CB 0.558 32.246 31.700 -0.019 0.000 0.820 278 D N -0.747 119.661 120.400 0.015 0.000 3.044 278 D HA -0.182 4.460 4.640 0.004 0.000 0.223 278 D C 0.045 176.368 176.300 0.039 0.000 1.191 278 D CA 1.218 55.238 54.000 0.034 0.000 0.881 278 D CB -0.654 40.175 40.800 0.049 0.000 1.115 278 D HN 0.306 nan 8.370 nan 0.000 0.408 279 M N 0.178 119.766 119.600 -0.019 0.000 2.277 279 M HA 0.310 4.792 4.480 0.004 0.000 0.350 279 M C -1.821 174.552 176.300 0.121 0.000 1.180 279 M CA -1.776 53.503 55.300 -0.035 0.000 1.103 279 M CB 0.819 33.091 32.600 -0.548 0.000 1.577 279 M HN -0.182 nan 8.290 nan 0.000 0.459 280 P HA 0.155 nan 4.420 nan 0.000 0.297 280 P C -0.711 176.795 177.300 0.344 0.000 1.307 280 P CA -0.420 62.810 63.100 0.217 0.000 0.773 280 P CB 0.358 32.142 31.700 0.139 0.000 1.265 281 H N 0.006 119.182 119.070 0.177 0.000 3.107 281 H HA 0.077 4.636 4.556 0.004 0.000 0.301 281 H C 0.249 175.726 175.328 0.248 0.000 0.981 281 H CA 0.743 56.898 56.048 0.178 0.000 1.443 281 H CB -1.105 28.706 29.762 0.082 0.000 1.479 281 H HN 0.122 nan 8.280 nan 0.000 0.564 282 V N 6.068 125.870 119.914 -0.187 0.000 5.820 282 V HA -0.377 3.745 4.120 0.004 0.000 0.300 282 V C 1.336 177.409 176.094 -0.035 0.000 0.585 282 V CA 1.307 63.466 62.300 -0.235 0.000 0.629 282 V CB -3.089 28.551 31.823 -0.304 0.000 0.291 282 V HN 0.851 nan 8.190 nan 0.000 0.887 283 F N -0.201 119.828 119.950 0.133 0.000 2.307 283 F HA -0.097 4.433 4.527 0.004 0.000 0.301 283 F C 1.788 177.648 175.800 0.101 0.000 1.076 283 F CA 1.589 59.770 58.000 0.301 0.000 1.383 283 F CB -0.487 38.620 39.000 0.178 0.000 1.055 283 F HN 0.398 nan 8.300 nan 0.000 0.526 284 Q N 0.642 119.908 119.800 -0.890 0.000 2.576 284 Q HA -0.030 4.312 4.340 0.004 0.000 0.218 284 Q C 1.130 176.846 176.000 -0.473 0.000 0.983 284 Q CA 1.039 56.437 55.803 -0.674 0.000 0.920 284 Q CB -0.563 27.781 28.738 -0.656 0.000 0.973 284 Q HN 0.615 nan 8.270 nan 0.000 0.528 285 M N -1.057 118.177 119.600 -0.610 0.000 2.484 285 M HA 0.166 4.648 4.480 0.004 0.000 0.307 285 M C -0.668 174.927 176.300 -1.174 0.000 1.149 285 M CA 0.101 54.845 55.300 -0.927 0.000 0.972 285 M CB 0.755 32.711 32.600 -1.074 0.000 1.400 285 M HN 0.159 nan 8.290 nan 0.000 0.508 286 Y N -1.352 118.895 120.300 -0.088 0.000 2.629 286 Y HA 0.364 4.916 4.550 0.003 0.000 0.282 286 Y C 1.558 177.403 175.900 -0.092 0.000 0.994 286 Y CA -0.674 57.438 58.100 0.020 0.000 1.126 286 Y CB -0.124 38.390 38.460 0.091 0.000 1.187 286 Y HN 0.188 nan 8.280 nan 0.000 0.600 287 G N 0.401 109.149 108.800 -0.087 0.000 2.471 287 G HA2 -0.245 3.718 3.960 0.004 0.000 0.219 287 G HA3 -0.245 3.718 3.960 0.004 0.000 0.219 287 G C 1.668 176.469 174.900 -0.166 0.000 1.125 287 G CA 0.675 45.716 45.100 -0.099 0.000 0.775 287 G HN 0.387 nan 8.290 nan 0.000 0.548 288 K N -0.545 119.682 120.400 -0.289 0.000 2.211 288 K HA 0.041 4.363 4.320 0.004 0.000 0.203 288 K C 1.524 177.706 176.600 -0.697 0.000 1.050 288 K CA 0.988 56.948 56.287 -0.545 0.000 0.945 288 K CB -0.136 31.887 32.500 -0.795 0.000 0.732 288 K HN 0.433 nan 8.250 nan 0.000 0.451 289 F N -0.292 119.601 119.950 -0.095 0.000 2.637 289 F HA 0.129 4.658 4.527 0.004 0.000 0.284 289 F C 0.473 176.122 175.800 -0.251 0.000 1.105 289 F CA -0.790 57.081 58.000 -0.216 0.000 1.356 289 F CB 0.659 39.381 39.000 -0.464 0.000 1.096 289 F HN -0.220 nan 8.300 nan 0.000 0.616 290 V N -0.563 119.295 119.914 -0.094 0.000 2.604 290 V HA 0.379 4.501 4.120 0.004 0.000 0.305 290 V C 0.097 176.192 176.094 0.001 0.000 1.043 290 V CA -0.742 61.531 62.300 -0.046 0.000 0.888 290 V CB 1.466 33.263 31.823 -0.044 0.000 0.995 290 V HN 0.457 nan 8.190 nan 0.000 0.429 291 N N 3.093 121.805 118.700 0.020 0.000 2.336 291 N HA 0.100 4.843 4.740 0.004 0.000 0.189 291 N C 1.448 176.990 175.510 0.053 0.000 1.113 291 N CA 0.446 53.512 53.050 0.025 0.000 0.858 291 N CB 0.606 39.108 38.487 0.025 0.000 0.970 291 N HN 0.831 nan 8.380 nan 0.000 0.471 292 A N 1.506 124.368 122.820 0.069 0.000 1.933 292 A HA 0.059 4.381 4.320 0.004 0.000 0.218 292 A C 2.540 180.156 177.584 0.054 0.000 1.175 292 A CA 1.367 53.446 52.037 0.070 0.000 0.628 292 A CB -0.771 18.230 19.000 0.001 0.000 0.814 292 A HN 0.442 nan 8.150 nan 0.000 0.444 293 A N 0.476 123.391 122.820 0.157 0.000 1.859 293 A HA -0.264 4.058 4.320 0.004 0.000 0.217 293 A C 1.812 179.366 177.584 -0.051 0.000 1.198 293 A CA 2.072 54.170 52.037 0.102 0.000 0.629 293 A CB -0.805 18.230 19.000 0.058 0.000 0.830 293 A HN 0.457 nan 8.150 nan 0.000 0.446 294 D N -0.116 120.267 120.400 -0.030 0.000 2.123 294 D HA -0.128 4.515 4.640 0.004 0.000 0.196 294 D C 1.865 178.164 176.300 -0.002 0.000 0.992 294 D CA 1.292 55.273 54.000 -0.033 0.000 0.833 294 D CB -0.393 40.394 40.800 -0.022 0.000 0.954 294 D HN 0.556 nan 8.370 nan 0.000 0.455 295 I N 0.414 121.002 120.570 0.030 0.000 2.286 295 I HA -0.243 3.929 4.170 0.004 0.000 0.248 295 I C 2.526 178.708 176.117 0.108 0.000 1.115 295 I CA 0.773 62.135 61.300 0.103 0.000 1.392 295 I CB -0.230 37.890 38.000 0.200 0.000 1.065 295 I HN -0.041 nan 8.210 nan 0.000 0.418 296 S N 1.426 117.049 115.700 -0.128 0.000 2.348 296 S HA -0.155 4.317 4.470 0.004 0.000 0.221 296 S C 2.115 176.741 174.600 0.045 0.000 1.033 296 S CA 1.254 59.362 58.200 -0.152 0.000 1.010 296 S CB -0.329 62.565 63.200 -0.510 0.000 0.891 296 S HN 0.333 nan 8.310 nan 0.000 0.442 297 I N 2.018 122.552 120.570 -0.060 0.000 2.151 297 I HA -0.229 3.943 4.170 0.004 0.000 0.243 297 I C 2.832 178.971 176.117 0.037 0.000 1.080 297 I CA 1.680 62.953 61.300 -0.046 0.000 1.339 297 I CB -0.549 37.401 38.000 -0.084 0.000 1.039 297 I HN 0.390 nan 8.210 nan 0.000 0.409 298 K N 1.782 122.221 120.400 0.065 0.000 2.001 298 K HA -0.252 4.070 4.320 0.004 0.000 0.214 298 K C 1.810 178.516 176.600 0.176 0.000 1.050 298 K CA 2.079 58.429 56.287 0.104 0.000 0.934 298 K CB -0.373 32.185 32.500 0.096 0.000 0.718 298 K HN 0.412 nan 8.250 nan 0.000 0.443 299 E N 0.429 120.772 120.200 0.238 0.000 2.118 299 E HA -0.183 4.169 4.350 0.004 0.000 0.195 299 E C 2.248 179.039 176.600 0.318 0.000 0.992 299 E CA 1.539 58.137 56.400 0.330 0.000 0.804 299 E CB -0.218 29.767 29.700 0.475 0.000 0.741 299 E HN 0.410 nan 8.360 nan 0.000 0.458 300 I N 0.776 121.453 120.570 0.178 0.000 2.113 300 I HA -0.320 3.852 4.170 0.004 0.000 0.238 300 I C 2.612 178.844 176.117 0.192 0.000 1.070 300 I CA 0.831 62.173 61.300 0.070 0.000 1.332 300 I CB -0.535 37.410 38.000 -0.092 0.000 1.044 300 I HN 0.211 nan 8.210 nan 0.000 0.402 301 C N 0.152 119.539 119.300 0.145 0.000 2.403 301 C HA -0.262 4.201 4.460 0.004 0.000 0.277 301 C C 2.862 177.958 174.990 0.175 0.000 1.248 301 C CA 1.627 60.728 59.018 0.138 0.000 1.762 301 C CB -1.555 26.241 27.740 0.094 0.000 2.014 301 C HN 0.567 nan 8.230 nan 0.000 0.486 302 H N -1.410 117.745 119.070 0.142 0.000 2.321 302 H HA -0.217 4.341 4.556 0.004 0.000 0.300 302 H C 2.064 177.491 175.328 0.165 0.000 1.087 302 H CA 2.331 58.459 56.048 0.134 0.000 1.319 302 H CB -0.474 29.373 29.762 0.141 0.000 1.379 302 H HN 0.664 nan 8.280 nan 0.000 0.501 303 W N 0.813 122.110 121.300 -0.004 0.000 2.355 303 W HA -0.166 4.497 4.660 0.004 0.000 0.309 303 W C 2.102 178.576 176.519 -0.076 0.000 1.206 303 W CA 2.087 59.406 57.345 -0.044 0.000 1.284 303 W CB -0.362 29.121 29.460 0.039 0.000 1.145 303 W HN 0.230 nan 8.180 nan 0.000 0.502 304 I N 0.637 121.419 120.570 0.353 0.000 2.076 304 I HA -0.402 3.770 4.170 0.004 0.000 0.237 304 I C 2.705 178.805 176.117 -0.028 0.000 1.059 304 I CA 2.191 63.617 61.300 0.211 0.000 1.317 304 I CB -1.201 36.925 38.000 0.211 0.000 1.037 304 I HN 0.094 nan 8.210 nan 0.000 0.398 305 S N 1.242 116.921 115.700 -0.034 0.000 2.447 305 S HA -0.065 4.408 4.470 0.004 0.000 0.233 305 S C 2.054 176.558 174.600 -0.160 0.000 1.006 305 S CA 0.767 58.921 58.200 -0.077 0.000 0.957 305 S CB -0.436 62.739 63.200 -0.041 0.000 0.773 305 S HN 0.424 nan 8.310 nan 0.000 0.507 306 A N 1.175 123.832 122.820 -0.272 0.000 2.121 306 A HA 0.143 4.465 4.320 0.004 0.000 0.218 306 A C 2.299 179.709 177.584 -0.291 0.000 1.154 306 A CA 1.063 52.908 52.037 -0.320 0.000 0.679 306 A CB -0.326 18.402 19.000 -0.454 0.000 0.795 306 A HN 0.562 nan 8.150 nan 0.000 0.458 307 R N -1.127 119.185 120.500 -0.312 0.000 2.098 307 R HA 0.370 4.712 4.340 0.004 0.000 0.203 307 R C 0.583 176.792 176.300 -0.153 0.000 1.166 307 R CA -0.025 55.906 56.100 -0.282 0.000 1.090 307 R CB -0.071 29.972 30.300 -0.428 0.000 0.992 307 R HN 0.432 nan 8.270 nan 0.000 0.477 308 I N 0.000 120.505 120.570 -0.109 0.000 2.984 308 I HA 0.000 4.172 4.170 0.004 0.000 0.288 308 I CA 0.000 61.275 61.300 -0.042 0.000 1.566 308 I CB 0.000 37.999 38.000 -0.002 0.000 1.214 308 I HN 0.000 nan 8.210 nan 0.000 0.494