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 3buw_1_D DATA FIRST_RESID 47 DATA SEQUENCE PPGTVDKKMV EKCWKLMDKV VRLCQNPKLA LKNSPPYILD LLPDTYQHLR DATA SEQUENCE TILSRYEGKM ETLGENEYFR VFMENLMKKT KQTISLFKEG KERMYEENSQ DATA SEQUENCE PRRNLTKLSL IFSHMLAELK GIFPSGLFQG DTFRITKADA AEFWRKAFGE DATA SEQUENCE KTIVPWKSFR QALHEVHPIS SGLEAMALKS TIDLTCNDYI SVFEFDIFTR DATA SEQUENCE LFQPWSSLLR NWNSLAVTHP GYMAFLTYDE VKARLQKFIH KPGSYIFRLS DATA SEQUENCE CTRLGQWAIG YVTADGNILQ TIPHNKPLFQ ALIDGFREGF YLFPDGRNQN DATA SEQUENCE PDLTG 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 47 P HA 0.000 nan 4.420 nan 0.000 0.216 47 P C 0.000 177.324 177.300 0.040 0.000 1.155 47 P CA 0.000 63.152 63.100 0.086 0.000 0.800 47 P CB 0.000 31.724 31.700 0.040 0.000 0.726 48 P HA 0.379 nan 4.420 nan 0.000 0.267 48 P C 0.248 177.525 177.300 -0.039 0.000 1.200 48 P CA 0.125 63.207 63.100 -0.030 0.000 0.772 48 P CB 0.192 31.838 31.700 -0.091 0.000 0.855 49 G N 1.499 110.276 108.800 -0.038 0.000 2.732 49 G HA2 0.133 4.090 3.960 -0.005 0.000 0.244 49 G HA3 0.133 4.090 3.960 -0.005 0.000 0.244 49 G C -0.191 174.682 174.900 -0.045 0.000 1.226 49 G CA -0.415 44.664 45.100 -0.035 0.000 0.860 49 G HN 0.491 nan 8.290 nan 0.000 0.583 50 T N -0.164 114.371 114.554 -0.031 0.000 2.940 50 T HA 0.220 4.567 4.350 -0.005 0.000 0.309 50 T C 0.486 175.166 174.700 -0.034 0.000 1.056 50 T CA -0.101 61.984 62.100 -0.024 0.000 1.137 50 T CB 1.064 69.924 68.868 -0.013 0.000 0.976 50 T HN 0.278 nan 8.240 nan 0.000 0.547 51 V N 5.761 125.666 119.914 -0.014 0.000 2.348 51 V HA 0.295 4.412 4.120 -0.005 0.000 0.270 51 V C 0.288 176.389 176.094 0.011 0.000 1.037 51 V CA -0.725 61.565 62.300 -0.016 0.000 0.872 51 V CB 0.749 32.581 31.823 0.015 0.000 1.002 51 V HN 0.953 nan 8.190 nan 0.000 0.464 52 D N 4.407 124.790 120.400 -0.028 0.000 2.374 52 D HA 0.258 4.895 4.640 -0.005 0.000 0.239 52 D C 0.804 177.069 176.300 -0.058 0.000 0.991 52 D CA -0.907 53.076 54.000 -0.029 0.000 0.960 52 D CB 1.570 42.353 40.800 -0.029 0.000 1.284 52 D HN 0.014 nan 8.370 nan 0.000 0.512 53 K N 0.127 120.495 120.400 -0.052 0.000 2.189 53 K HA -0.189 4.128 4.320 -0.005 0.000 0.207 53 K C 1.467 177.999 176.600 -0.115 0.000 1.046 53 K CA 1.211 57.449 56.287 -0.081 0.000 0.928 53 K CB -0.077 32.402 32.500 -0.036 0.000 0.720 53 K HN 0.368 nan 8.250 nan 0.000 0.458 54 K N 0.539 120.890 120.400 -0.082 0.000 1.965 54 K HA -0.172 4.145 4.320 -0.005 0.000 0.218 54 K C 2.226 178.754 176.600 -0.119 0.000 1.048 54 K CA 2.013 58.251 56.287 -0.080 0.000 0.960 54 K CB -0.780 31.687 32.500 -0.055 0.000 0.732 54 K HN 0.421 nan 8.250 nan 0.000 0.444 55 M N 0.329 119.857 119.600 -0.120 0.000 2.260 55 M HA -0.139 4.338 4.480 -0.005 0.000 0.261 55 M C 1.887 178.053 176.300 -0.223 0.000 1.066 55 M CA 1.693 56.907 55.300 -0.143 0.000 1.082 55 M CB -0.740 31.780 32.600 -0.132 0.000 1.388 55 M HN -0.161 nan 8.290 nan 0.000 0.419 56 V N 1.376 121.112 119.914 -0.297 0.000 2.343 56 V HA -0.205 3.912 4.120 -0.005 0.000 0.247 56 V C 2.666 178.317 176.094 -0.737 0.000 1.051 56 V CA 2.094 64.069 62.300 -0.540 0.000 1.036 56 V CB -0.905 30.563 31.823 -0.590 0.000 0.654 56 V HN 0.524 nan 8.190 nan 0.000 0.451 57 E N 0.367 120.302 120.200 -0.442 0.000 2.051 57 E HA -0.252 4.095 4.350 -0.005 0.000 0.192 57 E C 2.185 178.745 176.600 -0.067 0.000 0.991 57 E CA 1.303 57.589 56.400 -0.191 0.000 0.799 57 E CB -0.336 29.333 29.700 -0.050 0.000 0.748 57 E HN 0.442 nan 8.360 nan 0.000 0.449 58 K N 1.247 121.592 120.400 -0.092 0.000 2.152 58 K HA -0.123 4.194 4.320 -0.005 0.000 0.206 58 K C 2.185 178.763 176.600 -0.036 0.000 1.048 58 K CA 1.099 57.358 56.287 -0.048 0.000 0.933 58 K CB -0.814 31.649 32.500 -0.062 0.000 0.721 58 K HN 0.189 nan 8.250 nan 0.000 0.447 59 C N -0.406 118.834 119.300 -0.099 0.000 2.453 59 C HA -0.077 4.380 4.460 -0.005 0.000 0.277 59 C C 2.129 177.185 174.990 0.109 0.000 1.262 59 C CA 0.649 59.633 59.018 -0.055 0.000 1.718 59 C CB -1.283 26.361 27.740 -0.159 0.000 2.031 59 C HN 0.683 nan 8.230 nan 0.000 0.480 60 W N 1.320 122.644 121.300 0.040 0.000 2.363 60 W HA -0.021 4.636 4.660 -0.005 0.000 0.296 60 W C 2.477 178.960 176.519 -0.060 0.000 1.212 60 W CA 1.090 58.451 57.345 0.026 0.000 1.260 60 W CB -1.084 28.427 29.460 0.086 0.000 1.131 60 W HN 0.495 nan 8.180 nan 0.000 0.530 61 K N -0.059 120.447 120.400 0.176 0.000 2.097 61 K HA -0.103 4.214 4.320 -0.005 0.000 0.205 61 K C 2.058 178.672 176.600 0.023 0.000 1.050 61 K CA 1.023 57.348 56.287 0.063 0.000 0.938 61 K CB -0.639 31.888 32.500 0.045 0.000 0.718 61 K HN 0.164 nan 8.250 nan 0.000 0.442 62 L N 0.541 121.783 121.223 0.033 0.000 2.027 62 L HA -0.140 4.197 4.340 -0.005 0.000 0.206 62 L C 2.579 179.448 176.870 -0.003 0.000 1.074 62 L CA 1.168 56.016 54.840 0.013 0.000 0.745 62 L CB -0.308 41.762 42.059 0.019 0.000 0.898 62 L HN 0.215 nan 8.230 nan 0.000 0.433 63 M N -0.797 118.812 119.600 0.016 0.000 2.159 63 M HA -0.241 4.236 4.480 -0.005 0.000 0.263 63 M C 1.869 178.113 176.300 -0.093 0.000 1.063 63 M CA 1.527 56.801 55.300 -0.042 0.000 1.110 63 M CB -0.493 32.116 32.600 0.015 0.000 1.374 63 M HN 0.255 nan 8.290 nan 0.000 0.411 64 D N 0.465 120.817 120.400 -0.081 0.000 2.123 64 D HA -0.191 4.446 4.640 -0.005 0.000 0.196 64 D C 1.890 178.120 176.300 -0.116 0.000 0.992 64 D CA 1.340 55.267 54.000 -0.122 0.000 0.833 64 D CB -0.076 40.655 40.800 -0.114 0.000 0.954 64 D HN 0.333 nan 8.370 nan 0.000 0.455 65 K N 0.543 120.888 120.400 -0.092 0.000 2.097 65 K HA -0.098 4.219 4.320 -0.005 0.000 0.205 65 K C 2.112 178.623 176.600 -0.149 0.000 1.050 65 K CA 0.657 56.881 56.287 -0.105 0.000 0.938 65 K CB 0.072 32.529 32.500 -0.073 0.000 0.718 65 K HN -0.085 nan 8.250 nan 0.000 0.442 66 V N 0.712 120.548 119.914 -0.130 0.000 2.343 66 V HA -0.240 3.877 4.120 -0.005 0.000 0.247 66 V C 2.280 178.258 176.094 -0.194 0.000 1.051 66 V CA 1.551 63.762 62.300 -0.149 0.000 1.036 66 V CB -0.197 31.562 31.823 -0.108 0.000 0.654 66 V HN 0.168 nan 8.190 nan 0.000 0.451 67 V N 1.360 121.166 119.914 -0.180 0.000 2.295 67 V HA -0.294 3.823 4.120 -0.005 0.000 0.246 67 V C 2.692 178.685 176.094 -0.169 0.000 1.049 67 V CA 2.591 64.785 62.300 -0.177 0.000 1.024 67 V CB -0.945 30.775 31.823 -0.172 0.000 0.648 67 V HN 0.718 nan 8.190 nan 0.000 0.447 68 R N -0.012 120.389 120.500 -0.165 0.000 2.096 68 R HA -0.155 4.182 4.340 -0.005 0.000 0.235 68 R C 2.166 178.348 176.300 -0.197 0.000 1.127 68 R CA 1.581 57.590 56.100 -0.150 0.000 0.968 68 R CB -0.675 29.548 30.300 -0.128 0.000 0.861 68 R HN 0.346 nan 8.270 nan 0.000 0.440 69 L N 1.254 122.288 121.223 -0.314 0.000 2.046 69 L HA -0.102 4.235 4.340 -0.005 0.000 0.208 69 L C 2.124 178.691 176.870 -0.506 0.000 1.077 69 L CA 1.268 55.762 54.840 -0.576 0.000 0.747 69 L CB -0.539 40.910 42.059 -1.017 0.000 0.896 69 L HN 0.383 nan 8.230 nan 0.000 0.432 70 C N -1.224 117.902 119.300 -0.291 0.000 2.522 70 C HA -0.023 4.434 4.460 -0.005 0.000 0.271 70 C C 2.352 177.348 174.990 0.011 0.000 1.425 70 C CA -0.046 58.959 59.018 -0.021 0.000 1.751 70 C CB -0.921 26.831 27.740 0.019 0.000 1.775 70 C HN 0.539 nan 8.230 nan 0.000 0.557 71 Q N 0.699 120.471 119.800 -0.048 0.000 2.444 71 Q HA 0.028 4.365 4.340 -0.005 0.000 0.206 71 Q C 0.609 176.612 176.000 0.005 0.000 0.948 71 Q CA -0.086 55.706 55.803 -0.018 0.000 0.946 71 Q CB -0.138 28.571 28.738 -0.049 0.000 1.027 71 Q HN 0.549 nan 8.270 nan 0.000 0.513 72 N N 2.099 120.810 118.700 0.018 0.000 2.414 72 N HA -0.045 4.692 4.740 -0.005 0.000 0.268 72 N C -1.968 173.557 175.510 0.026 0.000 1.286 72 N CA -0.999 52.067 53.050 0.027 0.000 0.896 72 N CB 1.059 39.608 38.487 0.104 0.000 1.093 72 N HN -0.071 nan 8.380 nan 0.000 0.480 73 P HA -0.176 nan 4.420 nan 0.000 0.217 73 P C 0.808 178.087 177.300 -0.034 0.000 1.148 73 P CA 1.617 64.707 63.100 -0.018 0.000 0.834 73 P CB 0.260 31.937 31.700 -0.038 0.000 0.783 74 K N -0.755 119.568 120.400 -0.129 0.000 2.152 74 K HA -0.105 4.212 4.320 -0.005 0.000 0.206 74 K C 1.994 178.619 176.600 0.042 0.000 1.048 74 K CA 1.041 57.200 56.287 -0.213 0.000 0.933 74 K CB -0.649 31.343 32.500 -0.846 0.000 0.721 74 K HN 0.236 nan 8.250 nan 0.000 0.447 75 L N 0.422 121.754 121.223 0.181 0.000 2.141 75 L HA -0.066 4.271 4.340 -0.005 0.000 0.209 75 L C 1.128 178.095 176.870 0.161 0.000 1.094 75 L CA 0.576 55.576 54.840 0.266 0.000 0.763 75 L CB -0.476 41.765 42.059 0.302 0.000 0.908 75 L HN 0.256 nan 8.230 nan 0.000 0.437 76 A N 0.258 123.146 122.820 0.113 0.000 2.783 76 A HA -0.220 4.097 4.320 -0.005 0.000 0.292 76 A C 0.401 178.046 177.584 0.101 0.000 1.495 76 A CA 0.275 52.364 52.037 0.086 0.000 0.787 76 A CB -2.439 16.600 19.000 0.065 0.000 1.017 76 A HN 0.319 nan 8.150 nan 0.000 0.516 77 L N 0.239 121.548 121.223 0.143 0.000 2.534 77 L HA 0.174 4.511 4.340 -0.005 0.000 0.271 77 L C 0.852 177.800 176.870 0.130 0.000 1.178 77 L CA 0.250 55.195 54.840 0.175 0.000 0.907 77 L CB 0.327 42.546 42.059 0.267 0.000 1.164 77 L HN 0.511 nan 8.230 nan 0.000 0.482 78 K N 2.447 122.879 120.400 0.053 0.000 2.218 78 K HA 0.098 4.415 4.320 -0.005 0.000 0.276 78 K C 0.033 176.452 176.600 -0.303 0.000 1.022 78 K CA -0.391 55.856 56.287 -0.067 0.000 0.946 78 K CB 0.181 32.656 32.500 -0.041 0.000 1.000 78 K HN 0.387 nan 8.250 nan 0.000 0.468 79 N N 1.616 120.009 118.700 -0.513 0.000 2.892 79 N HA -0.040 4.697 4.740 -0.005 0.000 0.300 79 N C -1.078 174.096 175.510 -0.560 0.000 1.211 79 N CA -0.135 52.305 53.050 -1.017 0.000 1.158 79 N CB 0.072 38.165 38.487 -0.657 0.000 1.455 79 N HN 0.571 nan 8.380 nan 0.000 0.524 80 S N 2.439 117.893 115.700 -0.411 0.000 2.547 80 S HA 0.463 4.930 4.470 -0.005 0.000 0.281 80 S C -2.822 171.761 174.600 -0.029 0.000 1.118 80 S CA -1.478 56.620 58.200 -0.170 0.000 0.947 80 S CB 1.437 64.578 63.200 -0.099 0.000 1.053 80 S HN 0.187 nan 8.310 nan 0.000 0.482 81 P HA 0.235 nan 4.420 nan 0.000 0.267 81 P C -2.548 174.810 177.300 0.095 0.000 1.205 81 P CA -0.887 62.258 63.100 0.074 0.000 0.765 81 P CB 0.000 31.726 31.700 0.044 0.000 0.828 82 P HA 0.093 nan 4.420 nan 0.000 0.287 82 P C -1.418 176.016 177.300 0.224 0.000 1.281 82 P CA -0.133 63.055 63.100 0.146 0.000 0.781 82 P CB 0.376 32.141 31.700 0.109 0.000 0.903 83 Y N 4.758 125.091 120.300 0.055 0.000 2.478 83 Y HA 0.206 4.752 4.550 -0.006 0.000 0.329 83 Y C 1.188 177.116 175.900 0.045 0.000 0.967 83 Y CA -1.320 56.809 58.100 0.048 0.000 1.255 83 Y CB 0.480 38.959 38.460 0.032 0.000 1.103 83 Y HN 0.215 nan 8.280 nan 0.000 0.497 84 I N 4.563 125.113 120.570 -0.034 0.000 2.315 84 I HA -0.258 3.909 4.170 -0.005 0.000 0.251 84 I C 1.502 177.402 176.117 -0.361 0.000 1.125 84 I CA 1.500 62.711 61.300 -0.148 0.000 1.392 84 I CB -0.201 37.773 38.000 -0.043 0.000 1.065 84 I HN 0.646 nan 8.210 nan 0.000 0.424 85 L N -0.063 120.727 121.223 -0.722 0.000 2.353 85 L HA -0.165 4.173 4.340 -0.005 0.000 0.220 85 L C 1.762 178.334 176.870 -0.495 0.000 1.133 85 L CA 1.556 55.983 54.840 -0.689 0.000 0.798 85 L CB -1.126 40.387 42.059 -0.910 0.000 0.922 85 L HN 0.287 nan 8.230 nan 0.000 0.445 86 D N -2.031 118.103 120.400 -0.443 0.000 2.394 86 D HA 0.069 4.706 4.640 -0.005 0.000 0.226 86 D C 2.306 178.570 176.300 -0.060 0.000 0.990 86 D CA 0.349 54.273 54.000 -0.127 0.000 0.902 86 D CB 0.144 40.985 40.800 0.067 0.000 1.038 86 D HN 0.142 nan 8.370 nan 0.000 0.499 87 L N 0.605 121.792 121.223 -0.060 0.000 2.012 87 L HA -0.131 4.206 4.340 -0.005 0.000 0.210 87 L C 2.469 179.315 176.870 -0.041 0.000 1.073 87 L CA 0.928 55.764 54.840 -0.007 0.000 0.748 87 L CB -0.384 41.694 42.059 0.033 0.000 0.891 87 L HN 0.030 nan 8.230 nan 0.000 0.431 88 L N -0.693 120.440 121.223 -0.150 0.000 2.027 88 L HA -0.138 4.199 4.340 -0.005 0.000 0.206 88 L C -0.071 176.782 176.870 -0.029 0.000 1.074 88 L CA 1.391 56.137 54.840 -0.156 0.000 0.745 88 L CB -1.710 40.180 42.059 -0.281 0.000 0.898 88 L HN 0.200 nan 8.230 nan 0.000 0.433 89 P HA -0.131 nan 4.420 nan 0.000 0.217 89 P C 0.812 178.170 177.300 0.097 0.000 1.150 89 P CA 1.260 64.373 63.100 0.023 0.000 0.832 89 P CB 0.021 31.703 31.700 -0.029 0.000 0.787 90 D N -1.637 118.800 120.400 0.061 0.000 2.178 90 D HA -0.096 4.541 4.640 -0.005 0.000 0.202 90 D C 1.812 178.182 176.300 0.118 0.000 0.974 90 D CA 1.322 55.369 54.000 0.079 0.000 0.841 90 D CB -0.932 39.908 40.800 0.066 0.000 0.953 90 D HN 0.144 nan 8.370 nan 0.000 0.478 91 T N -0.134 114.504 114.554 0.141 0.000 2.812 91 T HA -0.167 4.180 4.350 -0.005 0.000 0.264 91 T C 1.762 176.613 174.700 0.252 0.000 1.042 91 T CA 0.791 63.019 62.100 0.214 0.000 1.140 91 T CB -0.461 68.552 68.868 0.243 0.000 0.870 91 T HN 0.213 nan 8.240 nan 0.000 0.445 92 Y N 2.205 122.560 120.300 0.092 0.000 2.165 92 Y HA -0.226 4.321 4.550 -0.005 0.000 0.286 92 Y C 2.597 178.457 175.900 -0.067 0.000 1.155 92 Y CA 1.691 59.785 58.100 -0.010 0.000 1.164 92 Y CB -0.541 37.774 38.460 -0.242 0.000 0.978 92 Y HN 0.065 nan 8.280 nan 0.000 0.513 93 Q N -0.565 119.078 119.800 -0.262 0.000 2.079 93 Q HA -0.214 4.123 4.340 -0.005 0.000 0.200 93 Q C 2.388 178.289 176.000 -0.164 0.000 0.974 93 Q CA 2.187 57.795 55.803 -0.325 0.000 0.840 93 Q CB -0.848 27.839 28.738 -0.086 0.000 0.898 93 Q HN 0.715 nan 8.270 nan 0.000 0.430 94 H N -0.516 118.508 119.070 -0.077 0.000 2.423 94 H HA -0.033 4.520 4.556 -0.005 0.000 0.297 94 H C 1.830 177.143 175.328 -0.026 0.000 1.075 94 H CA 1.353 57.382 56.048 -0.032 0.000 1.342 94 H CB 0.183 29.951 29.762 0.010 0.000 1.395 94 H HN 0.274 nan 8.280 nan 0.000 0.530 95 L N 0.156 121.436 121.223 0.095 0.000 2.046 95 L HA -0.184 4.153 4.340 -0.005 0.000 0.208 95 L C 2.954 179.887 176.870 0.105 0.000 1.077 95 L CA 1.049 55.990 54.840 0.167 0.000 0.747 95 L CB -0.281 42.068 42.059 0.484 0.000 0.896 95 L HN 0.200 nan 8.230 nan 0.000 0.432 96 R N -0.684 119.787 120.500 -0.048 0.000 2.091 96 R HA -0.144 4.193 4.340 -0.005 0.000 0.238 96 R C 2.263 178.505 176.300 -0.097 0.000 1.136 96 R CA 1.933 57.970 56.100 -0.104 0.000 0.959 96 R CB -0.712 29.317 30.300 -0.451 0.000 0.856 96 R HN 0.356 nan 8.270 nan 0.000 0.437 97 T N 1.485 115.933 114.554 -0.177 0.000 2.720 97 T HA -0.124 4.223 4.350 -0.005 0.000 0.268 97 T C 1.927 176.539 174.700 -0.147 0.000 1.037 97 T CA 1.293 63.284 62.100 -0.182 0.000 1.144 97 T CB -0.174 68.522 68.868 -0.288 0.000 0.864 97 T HN 0.165 nan 8.240 nan 0.000 0.444 98 I N 0.751 121.196 120.570 -0.209 0.000 2.179 98 I HA -0.146 4.021 4.170 -0.005 0.000 0.242 98 I C 2.314 178.415 176.117 -0.025 0.000 1.088 98 I CA 1.277 62.479 61.300 -0.164 0.000 1.357 98 I CB -0.467 37.261 38.000 -0.453 0.000 1.051 98 I HN 0.198 nan 8.210 nan 0.000 0.409 99 L N -0.140 121.058 121.223 -0.041 0.000 2.127 99 L HA -0.238 4.099 4.340 -0.005 0.000 0.211 99 L C 2.734 179.646 176.870 0.069 0.000 1.089 99 L CA 1.287 56.141 54.840 0.024 0.000 0.757 99 L CB -0.611 41.500 42.059 0.086 0.000 0.899 99 L HN 0.276 nan 8.230 nan 0.000 0.434 100 S N -0.053 115.669 115.700 0.037 0.000 2.368 100 S HA -0.165 4.302 4.470 -0.005 0.000 0.225 100 S C 2.118 176.727 174.600 0.016 0.000 1.030 100 S CA 1.137 59.349 58.200 0.020 0.000 0.999 100 S CB -0.069 63.122 63.200 -0.014 0.000 0.844 100 S HN 0.335 nan 8.310 nan 0.000 0.459 101 R N -0.986 119.529 120.500 0.025 0.000 2.148 101 R HA -0.027 4.310 4.340 -0.005 0.000 0.227 101 R C 0.527 176.707 176.300 -0.201 0.000 1.103 101 R CA 1.098 57.158 56.100 -0.067 0.000 0.983 101 R CB -0.185 30.081 30.300 -0.057 0.000 0.874 101 R HN 0.502 nan 8.270 nan 0.000 0.451 102 Y N 0.486 120.762 120.300 -0.041 0.000 2.746 102 Y HA 0.152 4.700 4.550 -0.005 0.000 0.312 102 Y C -0.119 175.763 175.900 -0.029 0.000 1.117 102 Y CA -0.789 57.289 58.100 -0.037 0.000 1.324 102 Y CB -0.130 38.288 38.460 -0.071 0.000 1.173 102 Y HN -0.122 nan 8.280 nan 0.000 0.529 103 E N 0.649 120.880 120.200 0.052 0.000 2.585 103 E HA 0.223 4.570 4.350 -0.005 0.000 0.252 103 E C 1.426 178.045 176.600 0.032 0.000 0.981 103 E CA 1.475 57.897 56.400 0.037 0.000 0.943 103 E CB -0.065 29.641 29.700 0.011 0.000 0.923 103 E HN 0.637 nan 8.360 nan 0.000 0.486 104 G N 4.798 113.621 108.800 0.038 0.000 2.708 104 G HA2 -0.436 3.521 3.960 -0.005 0.000 0.229 104 G HA3 -0.436 3.521 3.960 -0.005 0.000 0.229 104 G C 0.548 175.473 174.900 0.042 0.000 1.236 104 G CA 0.647 45.766 45.100 0.031 0.000 0.749 104 G HN 0.621 nan 8.290 nan 0.000 0.515 105 K N 1.187 121.622 120.400 0.059 0.000 2.968 105 K HA 0.519 4.836 4.320 -0.005 0.000 0.249 105 K C 1.813 178.487 176.600 0.122 0.000 1.062 105 K CA 0.002 56.340 56.287 0.084 0.000 1.215 105 K CB 0.033 32.584 32.500 0.086 0.000 1.097 105 K HN 0.256 nan 8.250 nan 0.000 0.462 106 M N 1.059 120.704 119.600 0.076 0.000 2.267 106 M HA -0.165 4.312 4.480 -0.005 0.000 0.263 106 M C 1.914 178.221 176.300 0.012 0.000 1.063 106 M CA 1.573 56.895 55.300 0.038 0.000 1.090 106 M CB -0.702 31.910 32.600 0.018 0.000 1.392 106 M HN 0.568 nan 8.290 nan 0.000 0.422 107 E N -0.164 120.053 120.200 0.027 0.000 2.077 107 E HA -0.167 4.180 4.350 -0.005 0.000 0.193 107 E C 1.648 178.256 176.600 0.013 0.000 0.989 107 E CA 1.836 58.247 56.400 0.017 0.000 0.800 107 E CB 0.187 29.900 29.700 0.022 0.000 0.746 107 E HN 0.412 nan 8.360 nan 0.000 0.452 108 T N 1.410 115.990 114.554 0.043 0.000 2.708 108 T HA -0.179 4.168 4.350 -0.005 0.000 0.266 108 T C 1.763 176.437 174.700 -0.043 0.000 1.037 108 T CA 1.257 63.386 62.100 0.049 0.000 1.146 108 T CB -0.272 68.687 68.868 0.152 0.000 0.865 108 T HN 0.133 nan 8.240 nan 0.000 0.435 109 L N 1.351 122.484 121.223 -0.150 0.000 2.056 109 L HA 0.171 4.508 4.340 -0.005 0.000 0.207 109 L C 2.565 179.321 176.870 -0.190 0.000 1.078 109 L CA 1.928 56.498 54.840 -0.449 0.000 0.749 109 L CB -1.131 40.444 42.059 -0.806 0.000 0.901 109 L HN 0.291 nan 8.230 nan 0.000 0.433 110 G N -1.361 107.401 108.800 -0.064 0.000 2.498 110 G HA2 -0.198 3.759 3.960 -0.005 0.000 0.219 110 G HA3 -0.198 3.759 3.960 -0.005 0.000 0.219 110 G C 1.350 176.269 174.900 0.032 0.000 1.119 110 G CA 0.744 45.870 45.100 0.043 0.000 0.766 110 G HN 0.571 nan 8.290 nan 0.000 0.552 111 E N -0.014 120.183 120.200 -0.005 0.000 2.400 111 E HA 0.007 4.354 4.350 -0.005 0.000 0.195 111 E C 0.715 177.300 176.600 -0.025 0.000 1.012 111 E CA -0.531 55.863 56.400 -0.010 0.000 0.875 111 E CB 0.125 29.819 29.700 -0.011 0.000 0.859 111 E HN 0.269 nan 8.360 nan 0.000 0.498 112 N N 2.520 121.189 118.700 -0.051 0.000 2.411 112 N HA -0.129 4.608 4.740 -0.005 0.000 0.265 112 N C 0.734 176.227 175.510 -0.029 0.000 1.266 112 N CA 0.465 53.448 53.050 -0.113 0.000 0.889 112 N CB 0.983 39.340 38.487 -0.217 0.000 1.069 112 N HN 0.189 nan 8.380 nan 0.000 0.476 113 E N 3.990 124.166 120.200 -0.041 0.000 2.049 113 E HA -0.305 4.042 4.350 -0.005 0.000 0.198 113 E C 1.220 177.826 176.600 0.009 0.000 1.007 113 E CA 1.508 57.903 56.400 -0.008 0.000 0.809 113 E CB -0.197 29.516 29.700 0.022 0.000 0.749 113 E HN 0.781 nan 8.360 nan 0.000 0.450 114 Y N -0.073 120.226 120.300 -0.002 0.000 2.181 114 Y HA -0.245 4.302 4.550 -0.005 0.000 0.288 114 Y C 1.956 177.963 175.900 0.178 0.000 1.146 114 Y CA 1.873 60.024 58.100 0.086 0.000 1.164 114 Y CB -0.578 38.003 38.460 0.202 0.000 0.982 114 Y HN 0.174 nan 8.280 nan 0.000 0.515 115 F N 1.192 121.096 119.950 -0.075 0.000 2.134 115 F HA -0.162 4.362 4.527 -0.004 0.000 0.299 115 F C 2.345 178.053 175.800 -0.153 0.000 1.097 115 F CA 1.814 59.745 58.000 -0.114 0.000 1.264 115 F CB -0.445 38.542 39.000 -0.021 0.000 1.001 115 F HN -0.035 nan 8.300 nan 0.000 0.479 116 R N -0.560 119.853 120.500 -0.146 0.000 2.096 116 R HA -0.123 4.214 4.340 -0.005 0.000 0.235 116 R C 2.136 178.268 176.300 -0.281 0.000 1.127 116 R CA 1.608 57.577 56.100 -0.220 0.000 0.968 116 R CB -0.786 29.448 30.300 -0.111 0.000 0.861 116 R HN 0.233 nan 8.270 nan 0.000 0.440 117 V N 0.662 120.388 119.914 -0.313 0.000 2.358 117 V HA -0.235 3.882 4.120 -0.005 0.000 0.246 117 V C 1.929 177.823 176.094 -0.334 0.000 1.047 117 V CA 1.654 63.733 62.300 -0.367 0.000 1.035 117 V CB -0.575 30.917 31.823 -0.552 0.000 0.658 117 V HN 0.196 nan 8.190 nan 0.000 0.452 118 F N 0.164 119.772 119.950 -0.571 0.000 2.102 118 F HA -0.224 4.301 4.527 -0.004 0.000 0.298 118 F C 2.432 177.995 175.800 -0.394 0.000 1.105 118 F CA 1.881 59.583 58.000 -0.497 0.000 1.239 118 F CB -0.173 38.441 39.000 -0.645 0.000 0.991 118 F HN 0.025 nan 8.300 nan 0.000 0.474 119 M N 0.283 119.631 119.600 -0.420 0.000 2.159 119 M HA -0.208 4.269 4.480 -0.005 0.000 0.263 119 M C 2.208 178.301 176.300 -0.345 0.000 1.063 119 M CA 1.679 56.718 55.300 -0.435 0.000 1.110 119 M CB -1.536 30.730 32.600 -0.557 0.000 1.374 119 M HN 0.390 nan 8.290 nan 0.000 0.411 120 E N 0.278 120.301 120.200 -0.294 0.000 2.077 120 E HA -0.243 4.104 4.350 -0.005 0.000 0.193 120 E C 1.826 178.308 176.600 -0.197 0.000 0.989 120 E CA 1.487 57.767 56.400 -0.201 0.000 0.800 120 E CB -0.032 29.581 29.700 -0.145 0.000 0.746 120 E HN 0.429 nan 8.360 nan 0.000 0.452 121 N N 0.173 118.718 118.700 -0.258 0.000 2.188 121 N HA -0.159 4.578 4.740 -0.005 0.000 0.184 121 N C 1.818 177.160 175.510 -0.279 0.000 1.018 121 N CA 0.791 53.694 53.050 -0.244 0.000 0.858 121 N CB -0.226 38.105 38.487 -0.260 0.000 0.989 121 N HN 0.210 nan 8.380 nan 0.000 0.426 122 L N -0.054 120.924 121.223 -0.407 0.000 2.046 122 L HA -0.001 4.336 4.340 -0.005 0.000 0.208 122 L C 1.948 178.759 176.870 -0.098 0.000 1.077 122 L CA 1.616 56.293 54.840 -0.271 0.000 0.747 122 L CB -0.728 41.116 42.059 -0.360 0.000 0.896 122 L HN 0.175 nan 8.230 nan 0.000 0.432 123 M N -0.697 118.826 119.600 -0.129 0.000 2.117 123 M HA -0.150 4.327 4.480 -0.005 0.000 0.262 123 M C 2.171 178.442 176.300 -0.048 0.000 1.065 123 M CA 1.449 56.706 55.300 -0.073 0.000 1.114 123 M CB -0.631 31.913 32.600 -0.093 0.000 1.361 123 M HN 0.062 nan 8.290 nan 0.000 0.408 124 K N 0.168 120.524 120.400 -0.075 0.000 2.026 124 K HA -0.121 4.196 4.320 -0.005 0.000 0.208 124 K C 1.893 178.464 176.600 -0.049 0.000 1.048 124 K CA 1.270 57.520 56.287 -0.061 0.000 0.929 124 K CB -0.123 32.330 32.500 -0.078 0.000 0.713 124 K HN 0.196 nan 8.250 nan 0.000 0.439 125 K N 0.191 120.548 120.400 -0.071 0.000 2.057 125 K HA -0.085 4.232 4.320 -0.005 0.000 0.207 125 K C 2.175 178.844 176.600 0.115 0.000 1.049 125 K CA 1.839 58.074 56.287 -0.086 0.000 0.931 125 K CB -0.730 31.594 32.500 -0.292 0.000 0.714 125 K HN 0.457 nan 8.250 nan 0.000 0.440 126 T N -0.644 114.034 114.554 0.207 0.000 2.777 126 T HA -0.070 4.277 4.350 -0.005 0.000 0.266 126 T C 1.896 176.671 174.700 0.124 0.000 1.040 126 T CA 0.960 63.200 62.100 0.233 0.000 1.141 126 T CB -0.053 68.898 68.868 0.139 0.000 0.868 126 T HN 0.158 nan 8.240 nan 0.000 0.444 127 K N 1.097 121.535 120.400 0.064 0.000 2.057 127 K HA -0.093 4.224 4.320 -0.005 0.000 0.207 127 K C 2.812 179.439 176.600 0.046 0.000 1.049 127 K CA 1.539 57.850 56.287 0.039 0.000 0.931 127 K CB -0.224 32.282 32.500 0.010 0.000 0.714 127 K HN 0.528 nan 8.250 nan 0.000 0.440 128 Q N -0.035 119.785 119.800 0.033 0.000 2.096 128 Q HA -0.141 4.196 4.340 -0.005 0.000 0.204 128 Q C 2.078 178.113 176.000 0.058 0.000 0.982 128 Q CA 1.909 57.722 55.803 0.018 0.000 0.850 128 Q CB -0.233 28.489 28.738 -0.026 0.000 0.901 128 Q HN 0.317 nan 8.270 nan 0.000 0.422 129 T N 1.277 115.905 114.554 0.123 0.000 2.777 129 T HA -0.086 4.261 4.350 -0.005 0.000 0.266 129 T C 1.907 176.770 174.700 0.271 0.000 1.040 129 T CA 0.924 63.147 62.100 0.206 0.000 1.141 129 T CB -0.164 68.896 68.868 0.320 0.000 0.868 129 T HN 0.196 nan 8.240 nan 0.000 0.444 130 I N 1.208 121.892 120.570 0.190 0.000 2.226 130 I HA -0.167 4.000 4.170 -0.005 0.000 0.245 130 I C 2.656 178.868 176.117 0.158 0.000 1.100 130 I CA 0.974 62.372 61.300 0.163 0.000 1.374 130 I CB -0.363 37.679 38.000 0.071 0.000 1.057 130 I HN 0.178 nan 8.210 nan 0.000 0.413 131 S N 0.792 116.550 115.700 0.097 0.000 2.382 131 S HA -0.153 4.314 4.470 -0.005 0.000 0.228 131 S C 1.910 176.540 174.600 0.049 0.000 1.027 131 S CA 1.014 59.249 58.200 0.059 0.000 0.991 131 S CB -0.378 62.837 63.200 0.025 0.000 0.823 131 S HN 0.295 nan 8.310 nan 0.000 0.469 132 L N 0.920 122.169 121.223 0.042 0.000 2.012 132 L HA -0.061 4.276 4.340 -0.005 0.000 0.210 132 L C 1.830 178.642 176.870 -0.097 0.000 1.073 132 L CA 1.807 56.615 54.840 -0.052 0.000 0.748 132 L CB -0.731 41.266 42.059 -0.103 0.000 0.891 132 L HN 0.209 nan 8.230 nan 0.000 0.431 133 F N 0.348 120.278 119.950 -0.034 0.000 2.146 133 F HA -0.205 4.320 4.527 -0.003 0.000 0.298 133 F C 2.463 178.235 175.800 -0.046 0.000 1.096 133 F CA 1.990 59.962 58.000 -0.048 0.000 1.275 133 F CB -0.513 38.475 39.000 -0.019 0.000 1.008 133 F HN 0.204 nan 8.300 nan 0.000 0.480 134 K N 0.302 120.799 120.400 0.162 0.000 2.097 134 K HA -0.144 4.173 4.320 -0.005 0.000 0.205 134 K C 1.515 178.134 176.600 0.032 0.000 1.050 134 K CA 1.950 58.288 56.287 0.084 0.000 0.938 134 K CB -0.434 32.104 32.500 0.064 0.000 0.718 134 K HN 0.257 nan 8.250 nan 0.000 0.442 135 E N 0.263 120.467 120.200 0.006 0.000 2.276 135 E HA 0.034 4.381 4.350 -0.005 0.000 0.193 135 E C 2.041 178.610 176.600 -0.051 0.000 0.983 135 E CA 0.518 56.906 56.400 -0.021 0.000 0.861 135 E CB 0.261 29.946 29.700 -0.024 0.000 0.817 135 E HN 0.566 nan 8.360 nan 0.000 0.485 136 G N 1.159 109.906 108.800 -0.089 0.000 2.464 136 G HA2 -0.149 3.808 3.960 -0.005 0.000 0.217 136 G HA3 -0.149 3.808 3.960 -0.005 0.000 0.217 136 G C 0.389 175.204 174.900 -0.142 0.000 1.138 136 G CA 0.610 45.625 45.100 -0.142 0.000 0.793 136 G HN 0.095 nan 8.290 nan 0.000 0.539 137 K N -0.392 119.943 120.400 -0.109 0.000 1.867 137 K HA -0.279 4.038 4.320 -0.005 0.000 0.140 137 K C 1.873 178.352 176.600 -0.203 0.000 1.408 137 K CA 1.651 57.890 56.287 -0.081 0.000 0.461 137 K CB -1.019 31.464 32.500 -0.029 0.000 0.594 137 K HN 0.360 nan 8.250 nan 0.000 0.888 138 E N 2.420 122.566 120.200 -0.089 0.000 2.265 138 E HA -0.181 4.166 4.350 -0.005 0.000 0.196 138 E C 1.667 178.160 176.600 -0.179 0.000 0.996 138 E CA 1.532 57.901 56.400 -0.051 0.000 0.832 138 E CB -0.246 29.513 29.700 0.099 0.000 0.756 138 E HN 0.411 nan 8.360 nan 0.000 0.491 139 R N -0.244 120.148 120.500 -0.180 0.000 2.193 139 R HA 0.030 4.367 4.340 -0.005 0.000 0.229 139 R C 2.259 178.410 176.300 -0.249 0.000 1.110 139 R CA 1.195 57.199 56.100 -0.160 0.000 0.988 139 R CB -0.257 29.968 30.300 -0.125 0.000 0.871 139 R HN 0.210 nan 8.270 nan 0.000 0.458 140 M N -0.291 119.031 119.600 -0.463 0.000 2.202 140 M HA -0.158 4.319 4.480 -0.005 0.000 0.262 140 M C 1.410 177.509 176.300 -0.336 0.000 1.063 140 M CA 1.654 56.642 55.300 -0.521 0.000 1.097 140 M CB -0.636 31.516 32.600 -0.746 0.000 1.382 140 M HN 0.118 nan 8.290 nan 0.000 0.413 141 Y N 0.214 120.515 120.300 0.002 0.000 2.523 141 Y HA 0.159 4.707 4.550 -0.003 0.000 0.279 141 Y C 0.567 176.473 175.900 0.009 0.000 1.139 141 Y CA -0.552 57.562 58.100 0.022 0.000 1.296 141 Y CB -0.843 37.639 38.460 0.036 0.000 1.045 141 Y HN 0.276 nan 8.280 nan 0.000 0.538 142 E N 1.928 122.169 120.200 0.068 0.000 2.070 142 E HA 0.087 4.434 4.350 -0.005 0.000 0.282 142 E C -0.208 176.402 176.600 0.016 0.000 1.104 142 E CA -0.410 56.015 56.400 0.041 0.000 0.876 142 E CB 0.486 30.192 29.700 0.009 0.000 1.055 142 E HN 0.084 nan 8.360 nan 0.000 0.401 143 E N 3.205 123.423 120.200 0.031 0.000 2.437 143 E HA -0.113 4.234 4.350 -0.005 0.000 0.263 143 E C 0.070 176.671 176.600 0.002 0.000 1.030 143 E CA 0.599 57.010 56.400 0.019 0.000 0.934 143 E CB 0.193 29.909 29.700 0.026 0.000 0.943 143 E HN 0.497 nan 8.360 nan 0.000 0.444 144 N N 0.483 119.180 118.700 -0.005 0.000 2.965 144 N HA -0.201 4.536 4.740 -0.005 0.000 0.232 144 N C -0.649 174.847 175.510 -0.023 0.000 0.913 144 N CA 1.164 54.207 53.050 -0.013 0.000 0.981 144 N CB -1.978 36.502 38.487 -0.011 0.000 1.077 144 N HN 0.547 nan 8.380 nan 0.000 0.589 145 S N 0.010 115.691 115.700 -0.031 0.000 2.603 145 S HA 0.297 4.764 4.470 -0.005 0.000 0.268 145 S C 1.329 175.895 174.600 -0.057 0.000 1.317 145 S CA -0.412 57.761 58.200 -0.046 0.000 1.012 145 S CB 2.082 65.246 63.200 -0.060 0.000 0.926 145 S HN 0.033 nan 8.310 nan 0.000 0.539 146 Q N 0.833 120.597 119.800 -0.060 0.000 2.084 146 Q HA -0.010 4.327 4.340 -0.005 0.000 0.202 146 Q C -0.589 175.358 176.000 -0.089 0.000 0.978 146 Q CA 1.772 57.536 55.803 -0.065 0.000 0.844 146 Q CB -2.003 26.700 28.738 -0.059 0.000 0.898 146 Q HN 0.638 nan 8.270 nan 0.000 0.426 147 P HA -0.141 nan 4.420 nan 0.000 0.216 147 P C 1.227 178.417 177.300 -0.183 0.000 1.150 147 P CA 1.380 64.382 63.100 -0.164 0.000 0.837 147 P CB -0.020 31.559 31.700 -0.200 0.000 0.786 148 R N 0.166 120.576 120.500 -0.150 0.000 2.075 148 R HA -0.098 4.239 4.340 -0.005 0.000 0.232 148 R C 2.298 178.555 176.300 -0.073 0.000 1.126 148 R CA 1.538 57.566 56.100 -0.120 0.000 0.963 148 R CB -1.148 29.106 30.300 -0.076 0.000 0.858 148 R HN -0.120 nan 8.270 nan 0.000 0.435 149 R N 0.814 121.278 120.500 -0.059 0.000 2.096 149 R HA -0.010 4.327 4.340 -0.005 0.000 0.235 149 R C 1.523 177.796 176.300 -0.046 0.000 1.127 149 R CA 1.968 58.046 56.100 -0.037 0.000 0.968 149 R CB -0.725 29.555 30.300 -0.034 0.000 0.861 149 R HN 0.324 nan 8.270 nan 0.000 0.440 150 N N 0.464 119.119 118.700 -0.074 0.000 2.166 150 N HA -0.163 4.574 4.740 -0.005 0.000 0.186 150 N C 1.556 177.024 175.510 -0.070 0.000 1.019 150 N CA 1.343 54.342 53.050 -0.084 0.000 0.856 150 N CB -0.361 38.065 38.487 -0.102 0.000 0.993 150 N HN 0.223 nan 8.380 nan 0.000 0.426 151 L N 1.340 122.517 121.223 -0.077 0.000 2.083 151 L HA -0.062 4.275 4.340 -0.005 0.000 0.209 151 L C 1.968 178.860 176.870 0.036 0.000 1.083 151 L CA 1.655 56.477 54.840 -0.030 0.000 0.752 151 L CB -1.082 40.928 42.059 -0.081 0.000 0.899 151 L HN 0.045 nan 8.230 nan 0.000 0.433 152 T N -0.454 114.115 114.554 0.024 0.000 2.708 152 T HA -0.235 4.112 4.350 -0.005 0.000 0.266 152 T C 1.877 176.612 174.700 0.059 0.000 1.037 152 T CA 1.788 63.923 62.100 0.058 0.000 1.146 152 T CB -0.196 68.703 68.868 0.051 0.000 0.865 152 T HN 0.351 nan 8.240 nan 0.000 0.435 153 K N 0.556 120.968 120.400 0.019 0.000 2.057 153 K HA -0.047 4.270 4.320 -0.005 0.000 0.207 153 K C 2.138 178.718 176.600 -0.034 0.000 1.049 153 K CA 0.917 57.205 56.287 0.000 0.000 0.931 153 K CB -0.190 32.253 32.500 -0.095 0.000 0.714 153 K HN 0.161 nan 8.250 nan 0.000 0.440 154 L N 1.092 122.285 121.223 -0.049 0.000 2.083 154 L HA -0.140 4.197 4.340 -0.005 0.000 0.209 154 L C 2.302 179.189 176.870 0.028 0.000 1.083 154 L CA 1.534 56.314 54.840 -0.099 0.000 0.752 154 L CB -1.133 40.910 42.059 -0.027 0.000 0.899 154 L HN 0.245 nan 8.230 nan 0.000 0.433 155 S N 0.154 115.955 115.700 0.169 0.000 2.370 155 S HA -0.165 4.302 4.470 -0.005 0.000 0.226 155 S C 1.960 176.647 174.600 0.145 0.000 1.033 155 S CA 1.029 59.379 58.200 0.250 0.000 1.011 155 S CB -0.199 63.114 63.200 0.187 0.000 0.852 155 S HN 0.204 nan 8.310 nan 0.000 0.457 156 L N 1.499 122.753 121.223 0.052 0.000 2.046 156 L HA -0.062 4.275 4.340 -0.005 0.000 0.208 156 L C 2.136 178.852 176.870 -0.257 0.000 1.077 156 L CA 1.236 56.015 54.840 -0.101 0.000 0.747 156 L CB -0.815 41.262 42.059 0.030 0.000 0.896 156 L HN 0.268 nan 8.230 nan 0.000 0.432 157 I N -1.166 119.360 120.570 -0.074 0.000 2.163 157 I HA -0.310 3.857 4.170 -0.005 0.000 0.243 157 I C 2.519 178.605 176.117 -0.052 0.000 1.085 157 I CA 1.638 62.906 61.300 -0.053 0.000 1.347 157 I CB -1.157 36.720 38.000 -0.205 0.000 1.044 157 I HN 0.141 nan 8.210 nan 0.000 0.408 158 F N 1.016 120.982 119.950 0.028 0.000 2.171 158 F HA -0.189 4.335 4.527 -0.005 0.000 0.300 158 F C 3.009 178.853 175.800 0.074 0.000 1.090 158 F CA 1.616 59.648 58.000 0.053 0.000 1.293 158 F CB -1.100 37.923 39.000 0.040 0.000 1.013 158 F HN 0.025 nan 8.300 nan 0.000 0.486 159 S N -1.031 114.783 115.700 0.190 0.000 2.356 159 S HA -0.200 4.267 4.470 -0.005 0.000 0.223 159 S C 2.136 176.866 174.600 0.218 0.000 1.032 159 S CA 1.336 59.619 58.200 0.139 0.000 1.005 159 S CB -0.366 62.856 63.200 0.037 0.000 0.867 159 S HN 0.365 nan 8.310 nan 0.000 0.449 160 H N 1.049 120.247 119.070 0.214 0.000 2.387 160 H HA 0.050 4.603 4.556 -0.005 0.000 0.299 160 H C 2.170 177.638 175.328 0.233 0.000 1.090 160 H CA 1.540 57.726 56.048 0.230 0.000 1.332 160 H CB -0.671 29.229 29.762 0.229 0.000 1.386 160 H HN 0.464 nan 8.280 nan 0.000 0.516 161 M N -0.414 119.402 119.600 0.360 0.000 2.117 161 M HA -0.132 4.345 4.480 -0.005 0.000 0.262 161 M C 2.337 178.872 176.300 0.392 0.000 1.065 161 M CA 1.143 56.682 55.300 0.399 0.000 1.114 161 M CB -0.253 32.553 32.600 0.343 0.000 1.361 161 M HN 0.143 nan 8.290 nan 0.000 0.408 162 L N 0.770 122.173 121.223 0.299 0.000 2.046 162 L HA -0.063 4.274 4.340 -0.005 0.000 0.208 162 L C 2.554 179.433 176.870 0.015 0.000 1.077 162 L CA 2.081 57.022 54.840 0.168 0.000 0.747 162 L CB -0.921 41.229 42.059 0.152 0.000 0.896 162 L HN 0.201 nan 8.230 nan 0.000 0.432 163 A N -0.813 122.045 122.820 0.063 0.000 1.908 163 A HA -0.286 4.031 4.320 -0.005 0.000 0.218 163 A C 2.346 179.640 177.584 -0.483 0.000 1.181 163 A CA 1.932 53.966 52.037 -0.004 0.000 0.627 163 A CB -0.778 18.383 19.000 0.268 0.000 0.818 163 A HN 0.631 nan 8.150 nan 0.000 0.445 164 E N -0.667 119.133 120.200 -0.666 0.000 2.051 164 E HA -0.203 4.144 4.350 -0.005 0.000 0.192 164 E C 1.951 178.204 176.600 -0.577 0.000 0.991 164 E CA 1.356 57.023 56.400 -1.222 0.000 0.799 164 E CB -0.206 29.283 29.700 -0.353 0.000 0.748 164 E HN 0.445 nan 8.360 nan 0.000 0.449 165 L N 1.517 122.602 121.223 -0.231 0.000 2.042 165 L HA -0.188 4.149 4.340 -0.005 0.000 0.210 165 L C 2.091 178.892 176.870 -0.116 0.000 1.076 165 L CA 1.880 56.622 54.840 -0.164 0.000 0.749 165 L CB -0.191 41.635 42.059 -0.389 0.000 0.893 165 L HN -0.017 nan 8.230 nan 0.000 0.432 166 K N -1.012 119.204 120.400 -0.308 0.000 2.217 166 K HA -0.019 4.298 4.320 -0.005 0.000 0.202 166 K C 1.939 178.492 176.600 -0.078 0.000 1.051 166 K CA 0.902 57.007 56.287 -0.305 0.000 0.952 166 K CB -0.439 31.856 32.500 -0.341 0.000 0.736 166 K HN 0.544 nan 8.250 nan 0.000 0.453 167 G N 1.133 109.838 108.800 -0.159 0.000 2.421 167 G HA2 -0.140 3.817 3.960 -0.005 0.000 0.217 167 G HA3 -0.140 3.817 3.960 -0.005 0.000 0.217 167 G C 1.366 176.297 174.900 0.053 0.000 1.143 167 G CA 0.267 45.385 45.100 0.030 0.000 0.784 167 G HN 0.052 nan 8.290 nan 0.000 0.541 168 I N -0.504 119.975 120.570 -0.153 0.000 2.703 168 I HA 0.247 4.414 4.170 -0.005 0.000 0.259 168 I C 0.483 176.422 176.117 -0.298 0.000 1.151 168 I CA 0.297 61.417 61.300 -0.299 0.000 1.470 168 I CB -0.553 37.076 38.000 -0.619 0.000 1.112 168 I HN 0.016 nan 8.210 nan 0.000 0.437 169 F N 3.322 123.301 119.950 0.049 0.000 2.664 169 F HA 0.325 4.848 4.527 -0.005 0.000 0.322 169 F C -2.062 173.861 175.800 0.206 0.000 1.324 169 F CA -2.304 55.801 58.000 0.174 0.000 1.154 169 F CB 0.106 39.270 39.000 0.273 0.000 1.236 169 F HN -0.101 nan 8.300 nan 0.000 0.532 170 P HA 0.009 nan 4.420 nan 0.000 0.267 170 P C 0.405 177.813 177.300 0.180 0.000 1.209 170 P CA 0.774 63.982 63.100 0.180 0.000 0.763 170 P CB 1.445 33.190 31.700 0.075 0.000 0.816 171 S N 2.455 118.275 115.700 0.200 0.000 3.261 171 S HA -0.187 4.280 4.470 -0.005 0.000 0.287 171 S C 1.206 175.847 174.600 0.068 0.000 1.281 171 S CA 1.603 59.869 58.200 0.110 0.000 1.053 171 S CB -1.955 61.284 63.200 0.065 0.000 1.251 171 S HN 1.049 nan 8.310 nan 0.000 0.659 172 G N -0.830 108.034 108.800 0.106 0.000 2.194 172 G HA2 -0.255 3.702 3.960 -0.005 0.000 0.236 172 G HA3 -0.255 3.702 3.960 -0.005 0.000 0.236 172 G C -0.221 174.903 174.900 0.374 0.000 0.987 172 G CA 0.245 45.385 45.100 0.066 0.000 0.635 172 G HN 1.038 nan 8.290 nan 0.000 0.520 173 L N 1.108 122.541 121.223 0.351 0.000 2.307 173 L HA 0.816 5.153 4.340 -0.005 0.000 0.284 173 L C 0.253 177.307 176.870 0.306 0.000 1.023 173 L CA -1.476 53.598 54.840 0.390 0.000 0.810 173 L CB 0.807 42.939 42.059 0.122 0.000 1.231 173 L HN 0.179 nan 8.230 nan 0.000 0.423 174 F N 4.355 124.371 119.950 0.109 0.000 2.602 174 F HA 0.149 4.673 4.527 -0.005 0.000 0.385 174 F C 0.645 176.305 175.800 -0.233 0.000 1.063 174 F CA 0.589 58.288 58.000 -0.502 0.000 1.233 174 F CB 0.439 39.219 39.000 -0.367 0.000 1.067 174 F HN 0.566 nan 8.300 nan 0.000 0.564 175 Q N 4.615 123.831 119.800 -0.974 0.000 2.086 175 Q HA 0.189 4.526 4.340 -0.005 0.000 0.220 175 Q C 1.773 177.275 176.000 -0.830 0.000 0.792 175 Q CA 0.516 55.903 55.803 -0.692 0.000 1.062 175 Q CB 0.676 29.230 28.738 -0.307 0.000 1.198 175 Q HN 0.952 nan 8.270 nan 0.000 0.466 176 G N 2.326 110.123 108.800 -1.673 0.000 2.469 176 G HA2 -0.283 3.674 3.960 -0.005 0.000 0.220 176 G HA3 -0.283 3.674 3.960 -0.005 0.000 0.220 176 G C 1.099 175.782 174.900 -0.361 0.000 1.136 176 G CA 1.356 45.905 45.100 -0.918 0.000 0.759 176 G HN 0.463 nan 8.290 nan 0.000 0.562 177 D N 0.546 120.743 120.400 -0.338 0.000 2.263 177 D HA -0.118 4.519 4.640 -0.005 0.000 0.208 177 D C 1.855 178.150 176.300 -0.008 0.000 0.971 177 D CA 1.601 55.591 54.000 -0.015 0.000 0.867 177 D CB -0.736 40.110 40.800 0.076 0.000 0.929 177 D HN 0.455 nan 8.370 nan 0.000 0.492 178 T N -3.143 111.363 114.554 -0.081 0.000 3.132 178 T HA 0.181 4.528 4.350 -0.005 0.000 0.274 178 T C 0.307 174.982 174.700 -0.042 0.000 1.011 178 T CA -0.891 61.182 62.100 -0.046 0.000 0.899 178 T CB -0.966 67.858 68.868 -0.074 0.000 1.089 178 T HN -0.001 nan 8.240 nan 0.000 0.543 179 F N 3.475 123.327 119.950 -0.164 0.000 2.623 179 F HA 0.214 4.738 4.527 -0.005 0.000 0.383 179 F C 0.733 176.473 175.800 -0.100 0.000 1.077 179 F CA -0.411 57.498 58.000 -0.152 0.000 1.268 179 F CB 0.442 39.330 39.000 -0.187 0.000 1.053 179 F HN 0.014 nan 8.300 nan 0.000 0.571 180 R N 7.665 127.686 120.500 -0.799 0.000 2.235 180 R HA 0.329 4.666 4.340 -0.005 0.000 0.338 180 R C -0.495 175.519 176.300 -0.477 0.000 1.087 180 R CA -0.536 55.266 56.100 -0.496 0.000 0.948 180 R CB 0.338 30.405 30.300 -0.389 0.000 1.099 180 R HN 0.622 nan 8.270 nan 0.000 0.483 181 I N 2.544 123.049 120.570 -0.107 0.000 2.533 181 I HA -0.083 4.084 4.170 -0.005 0.000 0.284 181 I C 1.619 177.718 176.117 -0.030 0.000 1.109 181 I CA 0.197 61.521 61.300 0.039 0.000 1.412 181 I CB 1.384 39.496 38.000 0.188 0.000 1.396 181 I HN 0.641 nan 8.210 nan 0.000 0.543 182 T N 4.749 119.275 114.554 -0.046 0.000 2.580 182 T HA -0.126 4.221 4.350 -0.005 0.000 0.265 182 T C 0.812 175.497 174.700 -0.025 0.000 1.063 182 T CA 1.154 63.221 62.100 -0.056 0.000 1.170 182 T CB -0.079 68.749 68.868 -0.066 0.000 0.863 182 T HN 0.388 nan 8.240 nan 0.000 0.418 183 K N 1.801 122.197 120.400 -0.006 0.000 2.349 183 K HA 0.508 4.825 4.320 -0.005 0.000 0.288 183 K C 1.217 177.822 176.600 0.007 0.000 1.058 183 K CA -0.090 56.205 56.287 0.014 0.000 0.953 183 K CB 0.779 33.306 32.500 0.045 0.000 0.997 183 K HN 0.211 nan 8.250 nan 0.000 0.477 184 A N 4.089 126.912 122.820 0.005 0.000 1.892 184 A HA -0.240 4.077 4.320 -0.005 0.000 0.218 184 A C 1.422 178.980 177.584 -0.042 0.000 1.188 184 A CA 1.902 53.937 52.037 -0.004 0.000 0.631 184 A CB -0.245 18.759 19.000 0.007 0.000 0.822 184 A HN 0.769 nan 8.150 nan 0.000 0.447 185 D N 0.160 120.514 120.400 -0.076 0.000 2.117 185 D HA -0.100 4.537 4.640 -0.005 0.000 0.197 185 D C 2.207 178.148 176.300 -0.599 0.000 0.987 185 D CA 1.553 55.402 54.000 -0.252 0.000 0.829 185 D CB -0.511 40.188 40.800 -0.168 0.000 0.961 185 D HN 0.485 nan 8.370 nan 0.000 0.460 186 A N 1.490 124.023 122.820 -0.479 0.000 1.898 186 A HA -0.010 4.307 4.320 -0.005 0.000 0.216 186 A C 2.410 180.095 177.584 0.169 0.000 1.181 186 A CA 2.108 53.916 52.037 -0.382 0.000 0.620 186 A CB -0.704 18.252 19.000 -0.073 0.000 0.819 186 A HN 0.245 nan 8.150 nan 0.000 0.442 187 A N -0.264 122.638 122.820 0.137 0.000 1.908 187 A HA -0.194 4.123 4.320 -0.005 0.000 0.218 187 A C 1.959 179.639 177.584 0.159 0.000 1.181 187 A CA 1.665 53.824 52.037 0.204 0.000 0.627 187 A CB -0.508 18.555 19.000 0.104 0.000 0.818 187 A HN 0.588 nan 8.150 nan 0.000 0.445 188 E N -1.260 118.966 120.200 0.045 0.000 2.077 188 E HA -0.200 4.147 4.350 -0.005 0.000 0.193 188 E C 1.825 178.438 176.600 0.022 0.000 0.989 188 E CA 1.383 57.794 56.400 0.019 0.000 0.800 188 E CB -0.344 29.346 29.700 -0.015 0.000 0.746 188 E HN 0.755 nan 8.360 nan 0.000 0.452 189 F N 0.992 120.867 119.950 -0.124 0.000 2.102 189 F HA -0.226 4.298 4.527 -0.005 0.000 0.298 189 F C 2.269 178.028 175.800 -0.067 0.000 1.105 189 F CA 1.501 59.451 58.000 -0.084 0.000 1.239 189 F CB -0.256 38.693 39.000 -0.086 0.000 0.991 189 F HN 0.123 nan 8.300 nan 0.000 0.474 190 W N 2.222 123.404 121.300 -0.197 0.000 2.335 190 W HA -0.248 4.408 4.660 -0.006 0.000 0.311 190 W C 2.616 178.989 176.519 -0.242 0.000 1.213 190 W CA 2.228 59.407 57.345 -0.277 0.000 1.274 190 W CB -0.688 28.729 29.460 -0.072 0.000 1.148 190 W HN 0.128 nan 8.180 nan 0.000 0.498 191 R N 0.927 121.464 120.500 0.062 0.000 2.073 191 R HA -0.186 4.151 4.340 -0.005 0.000 0.234 191 R C 2.394 178.573 176.300 -0.201 0.000 1.134 191 R CA 2.061 58.158 56.100 -0.005 0.000 0.952 191 R CB -0.395 29.933 30.300 0.048 0.000 0.850 191 R HN 0.055 nan 8.270 nan 0.000 0.433 192 K N -0.200 120.029 120.400 -0.285 0.000 2.002 192 K HA -0.113 4.204 4.320 -0.005 0.000 0.209 192 K C 2.124 178.406 176.600 -0.530 0.000 1.048 192 K CA 1.620 57.705 56.287 -0.336 0.000 0.930 192 K CB -0.167 32.159 32.500 -0.290 0.000 0.714 192 K HN 0.258 nan 8.250 nan 0.000 0.438 193 A N 0.226 122.476 122.820 -0.950 0.000 1.930 193 A HA -0.034 4.283 4.320 -0.005 0.000 0.215 193 A C 1.248 178.054 177.584 -1.297 0.000 1.176 193 A CA 1.130 52.372 52.037 -1.325 0.000 0.632 193 A CB -0.099 17.595 19.000 -2.178 0.000 0.819 193 A HN 0.263 nan 8.150 nan 0.000 0.445 194 F N -1.478 118.073 119.950 -0.664 0.000 2.781 194 F HA 0.440 4.964 4.527 -0.005 0.000 0.322 194 F C 1.639 177.249 175.800 -0.318 0.000 1.108 194 F CA -0.296 57.359 58.000 -0.574 0.000 1.179 194 F CB -0.307 38.094 39.000 -0.999 0.000 1.072 194 F HN 0.404 nan 8.300 nan 0.000 0.545 195 G N 1.506 110.231 108.800 -0.126 0.000 2.622 195 G HA2 -0.360 3.597 3.960 -0.005 0.000 0.307 195 G HA3 -0.360 3.597 3.960 -0.005 0.000 0.307 195 G C 0.910 175.895 174.900 0.142 0.000 1.226 195 G CA 0.703 45.805 45.100 0.004 0.000 0.997 195 G HN 0.401 nan 8.290 nan 0.000 0.551 196 E N 1.254 121.551 120.200 0.162 0.000 2.465 196 E HA 0.159 4.506 4.350 -0.005 0.000 0.195 196 E C 0.534 177.309 176.600 0.291 0.000 1.028 196 E CA -0.195 56.340 56.400 0.226 0.000 0.899 196 E CB 0.219 30.010 29.700 0.151 0.000 1.032 196 E HN 0.417 nan 8.360 nan 0.000 0.468 197 K N 0.653 121.235 120.400 0.302 0.000 2.485 197 K HA 0.032 4.349 4.320 -0.005 0.000 0.277 197 K C 0.846 177.723 176.600 0.462 0.000 0.990 197 K CA 0.346 56.818 56.287 0.308 0.000 0.994 197 K CB 0.746 33.356 32.500 0.185 0.000 0.906 197 K HN -0.089 nan 8.250 nan 0.000 0.488 198 T N 1.727 116.486 114.554 0.342 0.000 3.044 198 T HA 0.136 4.483 4.350 -0.005 0.000 0.255 198 T C 0.446 175.306 174.700 0.267 0.000 1.073 198 T CA 0.355 62.604 62.100 0.249 0.000 1.125 198 T CB 0.069 69.081 68.868 0.239 0.000 0.908 198 T HN 0.498 nan 8.240 nan 0.000 0.480 199 I N 1.545 122.292 120.570 0.295 0.000 2.752 199 I HA 0.542 4.709 4.170 -0.005 0.000 0.295 199 I C -1.925 174.286 176.117 0.156 0.000 1.219 199 I CA -1.195 60.262 61.300 0.261 0.000 1.030 199 I CB 2.092 40.237 38.000 0.241 0.000 1.259 199 I HN -0.076 nan 8.210 nan 0.000 0.423 200 V N 3.277 123.275 119.914 0.139 0.000 2.925 200 V HA 0.728 4.845 4.120 -0.005 0.000 0.311 200 V C -2.905 173.335 176.094 0.243 0.000 1.104 200 V CA -2.258 60.059 62.300 0.028 0.000 0.954 200 V CB 1.518 33.035 31.823 -0.510 0.000 1.022 200 V HN 0.529 nan 8.190 nan 0.000 0.427 201 P HA 0.040 nan 4.420 nan 0.000 0.269 201 P C 0.569 177.918 177.300 0.082 0.000 1.209 201 P CA -0.028 63.099 63.100 0.045 0.000 0.776 201 P CB 0.447 32.136 31.700 -0.018 0.000 0.876 202 W N 3.537 124.793 121.300 -0.073 0.000 2.304 202 W HA -0.296 4.362 4.660 -0.003 0.000 0.315 202 W C 0.932 177.510 176.519 0.097 0.000 1.233 202 W CA 1.610 58.979 57.345 0.041 0.000 1.261 202 W CB -0.474 28.976 29.460 -0.017 0.000 1.150 202 W HN 0.244 nan 8.180 nan 0.000 0.494 203 K N 0.677 120.945 120.400 -0.221 0.000 2.074 203 K HA -0.217 4.100 4.320 -0.005 0.000 0.209 203 K C 2.410 178.855 176.600 -0.260 0.000 1.048 203 K CA 2.095 58.198 56.287 -0.306 0.000 0.926 203 K CB -1.251 31.197 32.500 -0.087 0.000 0.713 203 K HN 0.084 nan 8.250 nan 0.000 0.444 204 S N -0.434 115.196 115.700 -0.117 0.000 2.368 204 S HA -0.113 4.354 4.470 -0.005 0.000 0.224 204 S C 1.788 176.405 174.600 0.028 0.000 1.029 204 S CA 0.839 59.025 58.200 -0.024 0.000 0.988 204 S CB -0.387 62.829 63.200 0.027 0.000 0.838 204 S HN 0.336 nan 8.310 nan 0.000 0.462 205 F N 2.979 122.835 119.950 -0.156 0.000 2.102 205 F HA 0.030 4.554 4.527 -0.006 0.000 0.298 205 F C 2.515 178.214 175.800 -0.169 0.000 1.105 205 F CA 1.847 59.824 58.000 -0.037 0.000 1.239 205 F CB -0.523 38.440 39.000 -0.061 0.000 0.991 205 F HN 0.107 nan 8.300 nan 0.000 0.474 206 R N 0.539 120.645 120.500 -0.656 0.000 2.083 206 R HA -0.215 4.122 4.340 -0.005 0.000 0.237 206 R C 2.165 178.250 176.300 -0.357 0.000 1.137 206 R CA 2.287 57.959 56.100 -0.714 0.000 0.951 206 R CB -0.656 29.049 30.300 -0.991 0.000 0.851 206 R HN 0.462 nan 8.270 nan 0.000 0.434 207 Q N -0.327 119.311 119.800 -0.269 0.000 2.061 207 Q HA -0.146 4.191 4.340 -0.005 0.000 0.204 207 Q C 2.203 178.160 176.000 -0.071 0.000 0.984 207 Q CA 1.887 57.609 55.803 -0.134 0.000 0.846 207 Q CB -0.216 28.458 28.738 -0.106 0.000 0.902 207 Q HN 0.452 nan 8.270 nan 0.000 0.421 208 A N 0.907 123.671 122.820 -0.093 0.000 1.877 208 A HA -0.187 4.130 4.320 -0.005 0.000 0.216 208 A C 2.075 179.714 177.584 0.092 0.000 1.186 208 A CA 1.294 53.286 52.037 -0.074 0.000 0.620 208 A CB -0.682 18.182 19.000 -0.226 0.000 0.822 208 A HN 0.338 nan 8.150 nan 0.000 0.443 209 L N -0.656 120.523 121.223 -0.074 0.000 2.046 209 L HA -0.196 4.141 4.340 -0.005 0.000 0.208 209 L C 2.389 179.208 176.870 -0.084 0.000 1.077 209 L CA 2.593 57.323 54.840 -0.184 0.000 0.747 209 L CB -0.819 40.942 42.059 -0.498 0.000 0.896 209 L HN 0.649 nan 8.230 nan 0.000 0.432 210 H N -0.528 118.461 119.070 -0.135 0.000 2.426 210 H HA -0.161 4.393 4.556 -0.005 0.000 0.298 210 H C 1.729 177.026 175.328 -0.050 0.000 1.107 210 H CA 1.638 57.639 56.048 -0.078 0.000 1.298 210 H CB 0.371 30.087 29.762 -0.077 0.000 1.377 210 H HN 0.434 nan 8.280 nan 0.000 0.519 211 E N 0.127 120.308 120.200 -0.032 0.000 2.204 211 E HA -0.087 4.260 4.350 -0.005 0.000 0.195 211 E C 2.292 178.831 176.600 -0.102 0.000 0.990 211 E CA 0.735 57.099 56.400 -0.060 0.000 0.821 211 E CB 0.154 29.856 29.700 0.003 0.000 0.750 211 E HN 0.387 nan 8.360 nan 0.000 0.477 212 V N -0.408 119.441 119.914 -0.108 0.000 3.048 212 V HA 0.007 4.124 4.120 -0.005 0.000 0.241 212 V C 0.426 176.251 176.094 -0.448 0.000 1.129 212 V CA 0.443 62.615 62.300 -0.214 0.000 1.128 212 V CB 0.196 31.954 31.823 -0.109 0.000 0.849 212 V HN 0.150 nan 8.190 nan 0.000 0.475 213 H N 0.563 119.494 119.070 -0.232 0.000 2.675 213 H HA 0.358 4.911 4.556 -0.005 0.000 0.258 213 H C -2.696 172.503 175.328 -0.215 0.000 1.271 213 H CA -2.550 53.347 56.048 -0.253 0.000 1.462 213 H CB 0.989 30.541 29.762 -0.350 0.000 1.467 213 H HN 0.238 nan 8.280 nan 0.000 0.501 214 P HA -0.026 nan 4.420 nan 0.000 0.262 214 P C 0.235 177.573 177.300 0.064 0.000 1.182 214 P CA 0.481 63.432 63.100 -0.249 0.000 0.761 214 P CB 0.677 32.246 31.700 -0.218 0.000 0.795 215 I N 2.424 123.195 120.570 0.335 0.000 2.315 215 I HA 0.076 4.243 4.170 -0.005 0.000 0.291 215 I C 1.358 177.622 176.117 0.246 0.000 1.006 215 I CA 0.116 61.586 61.300 0.284 0.000 1.265 215 I CB 1.058 39.215 38.000 0.261 0.000 1.387 215 I HN 0.310 nan 8.210 nan 0.000 0.475 216 S N 3.122 118.929 115.700 0.179 0.000 2.428 216 S HA -0.040 4.427 4.470 -0.005 0.000 0.230 216 S C 0.638 175.305 174.600 0.112 0.000 1.014 216 S CA 0.770 59.051 58.200 0.136 0.000 0.957 216 S CB -0.068 63.195 63.200 0.106 0.000 0.784 216 S HN 0.872 nan 8.310 nan 0.000 0.499 217 S N -1.747 114.024 115.700 0.119 0.000 2.615 217 S HA 0.618 5.085 4.470 -0.005 0.000 0.269 217 S C 0.867 175.528 174.600 0.102 0.000 1.161 217 S CA -0.326 57.929 58.200 0.092 0.000 0.817 217 S CB 0.954 64.203 63.200 0.082 0.000 1.131 217 S HN 0.090 nan 8.310 nan 0.000 0.467 218 G N 0.433 109.281 108.800 0.081 0.000 2.418 218 G HA2 -0.019 3.938 3.960 -0.005 0.000 0.217 218 G HA3 -0.019 3.938 3.960 -0.005 0.000 0.217 218 G C 1.129 176.096 174.900 0.112 0.000 1.158 218 G CA 0.801 45.956 45.100 0.090 0.000 0.771 218 G HN 0.640 nan 8.290 nan 0.000 0.545 219 L N 0.085 121.366 121.223 0.096 0.000 2.083 219 L HA -0.048 4.289 4.340 -0.005 0.000 0.209 219 L C 2.762 179.721 176.870 0.148 0.000 1.083 219 L CA 1.404 56.304 54.840 0.100 0.000 0.752 219 L CB -0.287 41.817 42.059 0.074 0.000 0.899 219 L HN 0.363 nan 8.230 nan 0.000 0.433 220 E N 0.328 120.632 120.200 0.174 0.000 2.072 220 E HA -0.235 4.112 4.350 -0.005 0.000 0.191 220 E C 2.226 179.030 176.600 0.340 0.000 0.985 220 E CA 1.087 57.653 56.400 0.276 0.000 0.801 220 E CB 0.034 29.894 29.700 0.267 0.000 0.750 220 E HN 0.459 nan 8.360 nan 0.000 0.452 221 A N 0.982 123.961 122.820 0.265 0.000 1.902 221 A HA -0.192 4.125 4.320 -0.005 0.000 0.217 221 A C 2.136 179.883 177.584 0.270 0.000 1.181 221 A CA 1.568 53.799 52.037 0.323 0.000 0.623 221 A CB -0.378 18.817 19.000 0.325 0.000 0.818 221 A HN 0.275 nan 8.150 nan 0.000 0.443 222 M N -0.455 119.247 119.600 0.170 0.000 2.175 222 M HA -0.048 4.429 4.480 -0.005 0.000 0.264 222 M C 2.452 178.789 176.300 0.062 0.000 1.063 222 M CA 1.419 56.746 55.300 0.046 0.000 1.119 222 M CB -1.579 31.050 32.600 0.047 0.000 1.377 222 M HN 0.483 nan 8.290 nan 0.000 0.415 223 A N 0.006 122.949 122.820 0.204 0.000 1.930 223 A HA -0.121 4.196 4.320 -0.005 0.000 0.217 223 A C 2.225 180.069 177.584 0.434 0.000 1.175 223 A CA 1.149 53.382 52.037 0.327 0.000 0.627 223 A CB -0.784 18.447 19.000 0.384 0.000 0.815 223 A HN 0.403 nan 8.150 nan 0.000 0.443 224 L N 0.070 121.460 121.223 0.278 0.000 2.027 224 L HA -0.109 4.228 4.340 -0.005 0.000 0.206 224 L C 2.291 179.023 176.870 -0.229 0.000 1.074 224 L CA 2.630 57.335 54.840 -0.225 0.000 0.745 224 L CB -0.613 41.247 42.059 -0.331 0.000 0.898 224 L HN 0.448 nan 8.230 nan 0.000 0.433 225 K N -0.676 119.480 120.400 -0.407 0.000 2.044 225 K HA -0.217 4.100 4.320 -0.005 0.000 0.210 225 K C 2.210 178.604 176.600 -0.343 0.000 1.049 225 K CA 1.863 57.632 56.287 -0.865 0.000 0.927 225 K CB -0.280 31.334 32.500 -1.478 0.000 0.713 225 K HN 0.615 nan 8.250 nan 0.000 0.443 226 S N -0.542 115.081 115.700 -0.127 0.000 2.399 226 S HA -0.133 4.334 4.470 -0.005 0.000 0.231 226 S C 1.852 176.601 174.600 0.250 0.000 1.022 226 S CA 1.765 60.012 58.200 0.078 0.000 0.983 226 S CB -0.590 62.697 63.200 0.144 0.000 0.803 226 S HN 0.348 nan 8.310 nan 0.000 0.480 227 T N 2.438 117.130 114.554 0.230 0.000 2.851 227 T HA 0.258 4.605 4.350 -0.005 0.000 0.262 227 T C 1.780 176.618 174.700 0.231 0.000 1.043 227 T CA 1.283 63.584 62.100 0.335 0.000 1.140 227 T CB -0.330 68.841 68.868 0.506 0.000 0.872 227 T HN 0.438 nan 8.240 nan 0.000 0.446 228 I N 0.861 121.440 120.570 0.016 0.000 2.584 228 I HA 0.025 4.192 4.170 -0.005 0.000 0.255 228 I C 1.078 177.207 176.117 0.019 0.000 1.145 228 I CA 0.551 61.823 61.300 -0.046 0.000 1.462 228 I CB -0.143 37.639 38.000 -0.364 0.000 1.102 228 I HN 0.064 nan 8.210 nan 0.000 0.433 229 D N 1.785 122.197 120.400 0.020 0.000 2.600 229 D HA 0.057 4.694 4.640 -0.005 0.000 0.226 229 D C 1.132 177.552 176.300 0.200 0.000 1.119 229 D CA 0.057 54.100 54.000 0.073 0.000 1.051 229 D CB 0.334 41.122 40.800 -0.020 0.000 1.106 229 D HN 0.005 nan 8.370 nan 0.000 0.491 230 L N 1.321 122.666 121.223 0.203 0.000 2.131 230 L HA -0.105 4.232 4.340 -0.005 0.000 0.210 230 L C 2.584 179.689 176.870 0.391 0.000 1.092 230 L CA 1.572 56.588 54.840 0.292 0.000 0.759 230 L CB -0.935 41.136 42.059 0.021 0.000 0.903 230 L HN 0.418 nan 8.230 nan 0.000 0.435 231 T N -6.043 108.669 114.554 0.264 0.000 3.129 231 T HA -0.003 4.344 4.350 -0.005 0.000 0.251 231 T C 0.981 175.732 174.700 0.085 0.000 1.117 231 T CA 0.163 62.379 62.100 0.194 0.000 1.034 231 T CB -1.017 67.967 68.868 0.193 0.000 0.968 231 T HN 0.260 nan 8.240 nan 0.000 0.526 232 C N 3.535 122.890 119.300 0.092 0.000 3.899 232 C HA -0.116 4.341 4.460 -0.005 0.000 0.297 232 C C 1.158 176.142 174.990 -0.011 0.000 1.371 232 C CA 0.673 59.692 59.018 0.001 0.000 2.088 232 C CB -2.871 24.815 27.740 -0.091 0.000 1.346 232 C HN 0.956 nan 8.230 nan 0.000 0.658 233 N N -1.082 117.649 118.700 0.052 0.000 2.197 233 N HA 0.117 4.854 4.740 -0.005 0.000 0.228 233 N C 0.155 175.741 175.510 0.127 0.000 1.212 233 N CA 0.551 53.658 53.050 0.096 0.000 0.883 233 N CB 0.095 38.670 38.487 0.147 0.000 1.107 233 N HN 0.576 nan 8.380 nan 0.000 0.519 234 D N -0.895 119.520 120.400 0.024 0.000 3.076 234 D HA -0.215 4.422 4.640 -0.005 0.000 0.218 234 D C -1.056 175.169 176.300 -0.125 0.000 1.156 234 D CA 1.042 54.998 54.000 -0.074 0.000 0.921 234 D CB -1.530 39.176 40.800 -0.157 0.000 1.113 234 D HN 0.444 nan 8.370 nan 0.000 0.418 235 Y N -0.721 119.653 120.300 0.124 0.000 2.570 235 Y HA 0.572 5.120 4.550 -0.005 0.000 0.345 235 Y C 0.488 176.474 175.900 0.143 0.000 1.014 235 Y CA -1.094 57.093 58.100 0.146 0.000 1.063 235 Y CB 1.421 39.951 38.460 0.116 0.000 1.272 235 Y HN -0.215 nan 8.280 nan 0.000 0.477 236 I N 2.209 122.965 120.570 0.309 0.000 2.411 236 I HA 0.251 4.418 4.170 -0.005 0.000 0.284 236 I C -0.089 176.165 176.117 0.228 0.000 1.012 236 I CA -0.724 60.671 61.300 0.158 0.000 1.119 236 I CB 1.026 38.947 38.000 -0.133 0.000 1.261 236 I HN 0.643 nan 8.210 nan 0.000 0.448 237 S N 4.776 120.588 115.700 0.188 0.000 2.632 237 S HA 0.311 4.778 4.470 -0.005 0.000 0.271 237 S C 1.130 175.636 174.600 -0.157 0.000 1.260 237 S CA -0.544 57.728 58.200 0.120 0.000 1.010 237 S CB 2.240 65.526 63.200 0.142 0.000 0.965 237 S HN 0.427 nan 8.310 nan 0.000 0.534 238 V N 1.818 121.438 119.914 -0.490 0.000 2.568 238 V HA -0.079 4.038 4.120 -0.005 0.000 0.253 238 V C 1.689 177.357 176.094 -0.710 0.000 1.072 238 V CA 2.190 63.836 62.300 -1.091 0.000 1.084 238 V CB -1.130 30.051 31.823 -1.071 0.000 0.676 238 V HN 0.889 nan 8.190 nan 0.000 0.469 239 F N 1.346 120.796 119.950 -0.834 0.000 2.113 239 F HA -0.124 4.400 4.527 -0.006 0.000 0.297 239 F C 2.300 177.974 175.800 -0.210 0.000 1.103 239 F CA 2.341 59.954 58.000 -0.645 0.000 1.248 239 F CB -0.237 38.447 39.000 -0.527 0.000 0.999 239 F HN 0.249 nan 8.300 nan 0.000 0.475 240 E N -0.524 119.685 120.200 0.015 0.000 2.110 240 E HA -0.245 4.102 4.350 -0.005 0.000 0.193 240 E C 2.061 178.662 176.600 0.001 0.000 0.988 240 E CA 1.452 57.855 56.400 0.005 0.000 0.804 240 E CB -0.485 29.275 29.700 0.100 0.000 0.745 240 E HN 0.513 nan 8.360 nan 0.000 0.458 241 F N 2.125 121.990 119.950 -0.142 0.000 2.134 241 F HA -0.203 4.320 4.527 -0.005 0.000 0.299 241 F C 1.895 177.741 175.800 0.077 0.000 1.097 241 F CA 1.889 59.898 58.000 0.016 0.000 1.264 241 F CB -0.175 38.832 39.000 0.012 0.000 1.001 241 F HN -0.076 nan 8.300 nan 0.000 0.479 242 D N 0.326 120.687 120.400 -0.065 0.000 2.104 242 D HA -0.219 4.418 4.640 -0.005 0.000 0.194 242 D C 2.250 178.427 176.300 -0.205 0.000 0.994 242 D CA 2.069 56.001 54.000 -0.115 0.000 0.830 242 D CB -0.345 40.477 40.800 0.038 0.000 0.959 242 D HN 0.426 nan 8.370 nan 0.000 0.452 243 I N -0.433 119.964 120.570 -0.287 0.000 2.163 243 I HA -0.223 3.944 4.170 -0.005 0.000 0.243 243 I C 2.148 178.162 176.117 -0.172 0.000 1.085 243 I CA 0.882 62.007 61.300 -0.293 0.000 1.347 243 I CB -0.411 37.369 38.000 -0.366 0.000 1.044 243 I HN 0.063 nan 8.210 nan 0.000 0.408 244 F N 2.013 121.857 119.950 -0.178 0.000 2.102 244 F HA -0.289 4.234 4.527 -0.006 0.000 0.298 244 F C 2.850 178.667 175.800 0.028 0.000 1.105 244 F CA 2.235 60.229 58.000 -0.010 0.000 1.239 244 F CB -0.522 38.503 39.000 0.042 0.000 0.991 244 F HN 0.140 nan 8.300 nan 0.000 0.474 245 T N -1.740 112.819 114.554 0.007 0.000 2.915 245 T HA -0.171 4.176 4.350 -0.005 0.000 0.269 245 T C 2.166 176.832 174.700 -0.057 0.000 1.071 245 T CA 1.229 63.320 62.100 -0.015 0.000 1.132 245 T CB -0.542 68.249 68.868 -0.128 0.000 0.878 245 T HN 0.368 nan 8.240 nan 0.000 0.479 246 R N 0.495 120.913 120.500 -0.136 0.000 2.075 246 R HA 0.189 4.526 4.340 -0.005 0.000 0.226 246 R C 2.453 178.636 176.300 -0.195 0.000 1.114 246 R CA 0.747 56.765 56.100 -0.138 0.000 0.972 246 R CB -0.355 29.844 30.300 -0.167 0.000 0.869 246 R HN 0.407 nan 8.270 nan 0.000 0.437 247 L N -0.340 120.656 121.223 -0.378 0.000 2.093 247 L HA -0.101 4.236 4.340 -0.005 0.000 0.208 247 L C 0.982 177.529 176.870 -0.539 0.000 1.085 247 L CA 1.127 55.607 54.840 -0.600 0.000 0.755 247 L CB -0.064 41.309 42.059 -1.144 0.000 0.904 247 L HN 0.146 nan 8.230 nan 0.000 0.435 248 F N -0.297 119.540 119.950 -0.189 0.000 2.750 248 F HA 0.156 4.680 4.527 -0.005 0.000 0.297 248 F C 1.139 176.903 175.800 -0.060 0.000 1.138 248 F CA -0.935 56.964 58.000 -0.169 0.000 1.346 248 F CB -0.458 38.269 39.000 -0.456 0.000 0.965 248 F HN 0.129 nan 8.300 nan 0.000 0.514 249 Q N 2.111 121.963 119.800 0.087 0.000 2.524 249 Q HA 0.225 4.562 4.340 -0.005 0.000 0.246 249 Q C -2.504 173.611 176.000 0.191 0.000 1.063 249 Q CA -1.740 54.149 55.803 0.142 0.000 0.945 249 Q CB -0.143 28.658 28.738 0.106 0.000 1.292 249 Q HN 0.043 nan 8.270 nan 0.000 0.518 250 P HA -0.101 nan 4.420 nan 0.000 0.278 250 P C -0.062 177.372 177.300 0.223 0.000 1.238 250 P CA -0.460 62.756 63.100 0.194 0.000 0.794 250 P CB 0.570 32.365 31.700 0.159 0.000 0.955 251 W N 3.754 125.120 121.300 0.110 0.000 2.325 251 W HA -0.228 4.429 4.660 -0.005 0.000 0.299 251 W C 1.623 178.271 176.519 0.215 0.000 1.215 251 W CA 2.604 60.041 57.345 0.153 0.000 1.244 251 W CB -0.997 28.574 29.460 0.185 0.000 1.140 251 W HN 0.470 nan 8.180 nan 0.000 0.523 252 S N 0.625 116.480 115.700 0.259 0.000 2.407 252 S HA -0.239 4.228 4.470 -0.005 0.000 0.235 252 S C 1.459 176.110 174.600 0.084 0.000 1.036 252 S CA 1.824 60.127 58.200 0.172 0.000 1.013 252 S CB -1.033 62.265 63.200 0.164 0.000 0.820 252 S HN 0.304 nan 8.310 nan 0.000 0.476 253 S N -0.077 115.624 115.700 0.001 0.000 2.809 253 S HA 0.433 4.900 4.470 -0.005 0.000 0.248 253 S C 0.800 175.308 174.600 -0.154 0.000 1.071 253 S CA -0.245 57.927 58.200 -0.047 0.000 1.059 253 S CB 0.090 63.295 63.200 0.007 0.000 0.923 253 S HN 0.254 nan 8.310 nan 0.000 0.516 254 L N 1.916 122.884 121.223 -0.425 0.000 2.026 254 L HA -0.187 4.150 4.340 -0.005 0.000 0.231 254 L C 2.002 178.759 176.870 -0.188 0.000 1.095 254 L CA 2.219 56.815 54.840 -0.405 0.000 0.810 254 L CB -0.601 40.932 42.059 -0.876 0.000 0.909 254 L HN 0.546 nan 8.230 nan 0.000 0.444 255 L N -1.516 119.535 121.223 -0.287 0.000 2.217 255 L HA -0.135 4.202 4.340 -0.005 0.000 0.211 255 L C 2.697 179.668 176.870 0.167 0.000 1.107 255 L CA 0.883 55.762 54.840 0.065 0.000 0.783 255 L CB -0.497 41.591 42.059 0.048 0.000 0.919 255 L HN 0.300 nan 8.230 nan 0.000 0.442 256 R N 0.105 120.641 120.500 0.061 0.000 2.075 256 R HA -0.101 4.236 4.340 -0.005 0.000 0.232 256 R C 2.118 178.511 176.300 0.155 0.000 1.126 256 R CA 1.311 57.463 56.100 0.085 0.000 0.963 256 R CB -0.267 30.061 30.300 0.047 0.000 0.858 256 R HN 0.452 nan 8.270 nan 0.000 0.435 257 N N 0.237 119.067 118.700 0.217 0.000 2.084 257 N HA -0.220 4.517 4.740 -0.005 0.000 0.190 257 N C 1.412 177.053 175.510 0.218 0.000 1.030 257 N CA 1.200 54.473 53.050 0.372 0.000 0.849 257 N CB -0.585 38.151 38.487 0.414 0.000 1.012 257 N HN 0.349 nan 8.380 nan 0.000 0.423 258 W N 2.394 123.631 121.300 -0.104 0.000 2.363 258 W HA -0.101 4.555 4.660 -0.006 0.000 0.296 258 W C 1.997 178.383 176.519 -0.221 0.000 1.212 258 W CA 1.260 58.331 57.345 -0.457 0.000 1.260 258 W CB -0.698 28.340 29.460 -0.703 0.000 1.131 258 W HN 0.055 nan 8.180 nan 0.000 0.530 259 N N -0.453 118.076 118.700 -0.285 0.000 2.120 259 N HA -0.175 4.562 4.740 -0.005 0.000 0.188 259 N C 1.866 177.220 175.510 -0.259 0.000 1.024 259 N CA 2.330 55.111 53.050 -0.449 0.000 0.852 259 N CB -0.449 37.935 38.487 -0.172 0.000 1.003 259 N HN 0.056 nan 8.380 nan 0.000 0.424 260 S N -0.478 115.185 115.700 -0.062 0.000 2.414 260 S HA 0.099 4.566 4.470 -0.005 0.000 0.227 260 S C 1.690 176.336 174.600 0.077 0.000 1.022 260 S CA 0.514 58.743 58.200 0.048 0.000 0.958 260 S CB 0.028 63.354 63.200 0.210 0.000 0.797 260 S HN 0.285 nan 8.310 nan 0.000 0.493 261 L N -0.176 121.027 121.223 -0.034 0.000 2.416 261 L HA 0.262 4.599 4.340 -0.005 0.000 0.216 261 L C 2.029 178.891 176.870 -0.013 0.000 1.098 261 L CA 0.714 55.515 54.840 -0.065 0.000 0.840 261 L CB -0.139 41.770 42.059 -0.249 0.000 0.981 261 L HN 0.331 nan 8.230 nan 0.000 0.462 262 A N -1.355 121.321 122.820 -0.240 0.000 1.853 262 A HA 0.134 4.451 4.320 -0.005 0.000 0.204 262 A C 1.882 179.261 177.584 -0.342 0.000 1.724 262 A CA 0.168 51.919 52.037 -0.477 0.000 1.105 262 A CB -0.198 18.274 19.000 -0.880 0.000 1.101 262 A HN -0.066 nan 8.150 nan 0.000 0.495 263 V N 1.474 121.025 119.914 -0.604 0.000 2.343 263 V HA -0.162 3.955 4.120 -0.005 0.000 0.247 263 V C 2.360 178.333 176.094 -0.201 0.000 1.051 263 V CA 2.463 64.479 62.300 -0.473 0.000 1.036 263 V CB -0.857 30.530 31.823 -0.728 0.000 0.654 263 V HN 0.792 nan 8.190 nan 0.000 0.451 264 T N -4.018 110.447 114.554 -0.149 0.000 3.132 264 T HA 0.154 4.501 4.350 -0.005 0.000 0.274 264 T C 0.375 175.061 174.700 -0.023 0.000 1.011 264 T CA -0.268 61.788 62.100 -0.073 0.000 0.899 264 T CB -0.243 68.574 68.868 -0.084 0.000 1.089 264 T HN 0.416 nan 8.240 nan 0.000 0.543 265 H N 3.168 122.212 119.070 -0.044 0.000 2.556 265 H HA 0.327 4.880 4.556 -0.005 0.000 0.310 265 H C -1.812 173.503 175.328 -0.022 0.000 1.057 265 H CA -2.141 53.911 56.048 0.007 0.000 1.264 265 H CB 2.331 32.153 29.762 0.101 0.000 1.404 265 H HN 0.024 nan 8.280 nan 0.000 0.462 266 P HA -0.068 nan 4.420 nan 0.000 0.225 266 P C 1.274 178.569 177.300 -0.009 0.000 1.148 266 P CA 0.925 64.043 63.100 0.029 0.000 0.779 266 P CB 0.150 31.828 31.700 -0.036 0.000 0.780 267 G N -1.426 107.456 108.800 0.137 0.000 2.511 267 G HA2 -0.176 3.781 3.960 -0.005 0.000 0.217 267 G HA3 -0.176 3.781 3.960 -0.005 0.000 0.217 267 G C 0.277 174.590 174.900 -0.979 0.000 1.133 267 G CA -0.116 44.760 45.100 -0.374 0.000 0.792 267 G HN 0.255 nan 8.290 nan 0.000 0.539 268 Y N 1.697 121.375 120.300 -1.037 0.000 2.442 268 Y HA 0.443 4.990 4.550 -0.005 0.000 0.330 268 Y C -0.105 175.562 175.900 -0.389 0.000 1.129 268 Y CA -0.767 56.761 58.100 -0.952 0.000 1.365 268 Y CB 0.542 38.765 38.460 -0.395 0.000 1.233 268 Y HN -0.122 nan 8.280 nan 0.000 0.529 269 M N 7.635 126.652 119.600 -0.972 0.000 2.018 269 M HA 0.354 4.831 4.480 -0.005 0.000 0.311 269 M C 0.592 176.416 176.300 -0.793 0.000 0.928 269 M CA -0.685 54.213 55.300 -0.670 0.000 0.911 269 M CB 0.502 32.901 32.600 -0.335 0.000 1.447 269 M HN 0.890 nan 8.290 nan 0.000 0.407 270 A N 3.212 125.588 122.820 -0.740 0.000 3.286 270 A HA -0.030 4.287 4.320 -0.005 0.000 0.228 270 A C 0.255 177.761 177.584 -0.129 0.000 0.638 270 A CA 1.092 52.937 52.037 -0.321 0.000 1.328 270 A CB -0.693 18.399 19.000 0.153 0.000 0.823 270 A HN 0.640 nan 8.150 nan 0.000 0.491 271 F N 0.603 120.553 119.950 0.001 0.000 2.588 271 F HA 0.259 4.783 4.527 -0.004 0.000 0.367 271 F C 0.279 176.084 175.800 0.008 0.000 1.228 271 F CA 0.533 58.559 58.000 0.043 0.000 1.289 271 F CB -0.838 38.195 39.000 0.055 0.000 1.738 271 F HN 0.089 nan 8.300 nan 0.000 0.680 272 L N 0.799 122.063 121.223 0.070 0.000 2.334 272 L HA 0.491 4.828 4.340 -0.005 0.000 0.273 272 L C 0.530 177.443 176.870 0.071 0.000 1.013 272 L CA -0.739 54.132 54.840 0.051 0.000 0.816 272 L CB 2.267 44.316 42.059 -0.017 0.000 1.278 272 L HN 0.297 nan 8.230 nan 0.000 0.431 273 T N -2.063 112.542 114.554 0.086 0.000 2.936 273 T HA 0.158 4.505 4.350 -0.005 0.000 0.282 273 T C 0.903 175.688 174.700 0.141 0.000 1.003 273 T CA -0.360 61.813 62.100 0.123 0.000 1.005 273 T CB 1.019 69.966 68.868 0.131 0.000 1.097 273 T HN 0.504 nan 8.240 nan 0.000 0.532 274 Y N 0.975 121.306 120.300 0.053 0.000 2.114 274 Y HA -0.175 4.372 4.550 -0.005 0.000 0.282 274 Y C 2.040 177.965 175.900 0.041 0.000 1.165 274 Y CA 2.334 60.465 58.100 0.051 0.000 1.148 274 Y CB -0.528 37.961 38.460 0.049 0.000 0.972 274 Y HN 0.702 nan 8.280 nan 0.000 0.504 275 D N -0.042 120.533 120.400 0.292 0.000 2.144 275 D HA -0.154 4.483 4.640 -0.005 0.000 0.200 275 D C 1.969 178.307 176.300 0.063 0.000 0.978 275 D CA 1.558 55.664 54.000 0.177 0.000 0.833 275 D CB -0.238 40.654 40.800 0.154 0.000 0.961 275 D HN 0.588 nan 8.370 nan 0.000 0.470 276 E N 0.260 120.494 120.200 0.056 0.000 2.110 276 E HA -0.099 4.248 4.350 -0.005 0.000 0.193 276 E C 2.247 178.843 176.600 -0.007 0.000 0.988 276 E CA 0.392 56.806 56.400 0.024 0.000 0.804 276 E CB 0.194 29.913 29.700 0.032 0.000 0.745 276 E HN 0.066 nan 8.360 nan 0.000 0.458 277 V N 1.387 121.282 119.914 -0.032 0.000 2.358 277 V HA -0.262 3.855 4.120 -0.005 0.000 0.246 277 V C 2.314 178.368 176.094 -0.068 0.000 1.047 277 V CA 1.865 64.130 62.300 -0.058 0.000 1.035 277 V CB -0.322 31.442 31.823 -0.099 0.000 0.658 277 V HN 0.130 nan 8.190 nan 0.000 0.452 278 K N 0.980 121.312 120.400 -0.114 0.000 2.063 278 K HA -0.144 4.173 4.320 -0.005 0.000 0.208 278 K C 2.042 178.621 176.600 -0.036 0.000 1.048 278 K CA 1.886 58.121 56.287 -0.087 0.000 0.928 278 K CB -0.673 31.782 32.500 -0.075 0.000 0.713 278 K HN 0.394 nan 8.250 nan 0.000 0.442 279 A N 0.604 123.411 122.820 -0.022 0.000 1.898 279 A HA -0.142 4.175 4.320 -0.005 0.000 0.216 279 A C 2.237 179.802 177.584 -0.032 0.000 1.181 279 A CA 1.701 53.725 52.037 -0.021 0.000 0.620 279 A CB -0.568 18.427 19.000 -0.009 0.000 0.819 279 A HN 0.387 nan 8.150 nan 0.000 0.442 280 R N -0.505 119.985 120.500 -0.017 0.000 2.115 280 R HA 0.040 4.378 4.340 -0.005 0.000 0.230 280 R C 1.616 177.932 176.300 0.026 0.000 1.111 280 R CA 1.107 57.203 56.100 -0.006 0.000 0.976 280 R CB -0.271 30.040 30.300 0.018 0.000 0.870 280 R HN 0.525 nan 8.270 nan 0.000 0.445 281 L N 0.491 121.752 121.223 0.063 0.000 2.492 281 L HA -0.042 4.295 4.340 -0.005 0.000 0.223 281 L C 2.238 179.141 176.870 0.054 0.000 1.132 281 L CA 0.224 55.161 54.840 0.162 0.000 0.850 281 L CB -0.161 41.987 42.059 0.148 0.000 0.966 281 L HN 0.202 nan 8.230 nan 0.000 0.454 282 Q N 1.965 121.739 119.800 -0.044 0.000 2.135 282 Q HA -0.239 4.098 4.340 -0.005 0.000 0.204 282 Q C 2.012 177.910 176.000 -0.170 0.000 0.981 282 Q CA 1.919 57.668 55.803 -0.090 0.000 0.856 282 Q CB -0.128 28.559 28.738 -0.084 0.000 0.902 282 Q HN 0.579 nan 8.270 nan 0.000 0.425 283 K N -1.504 118.711 120.400 -0.307 0.000 2.362 283 K HA -0.089 4.228 4.320 -0.005 0.000 0.200 283 K C 0.244 176.538 176.600 -0.509 0.000 1.046 283 K CA 1.019 57.026 56.287 -0.466 0.000 0.952 283 K CB -0.110 31.988 32.500 -0.670 0.000 0.753 283 K HN 0.151 nan 8.250 nan 0.000 0.466 284 F N 0.342 120.280 119.950 -0.020 0.000 2.668 284 F HA 0.277 4.800 4.527 -0.006 0.000 0.301 284 F C 1.195 176.986 175.800 -0.017 0.000 1.106 284 F CA -1.316 56.687 58.000 0.005 0.000 1.289 284 F CB 0.025 39.055 39.000 0.050 0.000 1.006 284 F HN -0.084 nan 8.300 nan 0.000 0.535 285 I N 0.084 120.646 120.570 -0.015 0.000 2.530 285 I HA -0.273 3.894 4.170 -0.005 0.000 0.257 285 I C 1.699 177.735 176.117 -0.135 0.000 1.179 285 I CA 2.012 63.239 61.300 -0.122 0.000 1.440 285 I CB -0.449 37.385 38.000 -0.277 0.000 1.087 285 I HN 0.235 nan 8.210 nan 0.000 0.440 286 H N -1.063 118.071 119.070 0.106 0.000 2.529 286 H HA 0.227 4.780 4.556 -0.005 0.000 0.277 286 H C 0.588 175.983 175.328 0.111 0.000 1.004 286 H CA -0.065 56.037 56.048 0.090 0.000 1.167 286 H CB 0.197 29.995 29.762 0.060 0.000 1.445 286 H HN 0.083 nan 8.280 nan 0.000 0.554 287 K N 2.390 122.931 120.400 0.236 0.000 2.682 287 K HA 0.183 4.500 4.320 -0.005 0.000 0.189 287 K C -2.851 173.919 176.600 0.284 0.000 1.062 287 K CA -2.279 54.137 56.287 0.215 0.000 0.997 287 K CB 0.708 33.305 32.500 0.162 0.000 1.405 287 K HN 0.019 nan 8.250 nan 0.000 0.588 288 P HA -0.036 nan 4.420 nan 0.000 0.265 288 P C 0.588 178.124 177.300 0.394 0.000 1.187 288 P CA 1.244 64.521 63.100 0.294 0.000 0.766 288 P CB 0.932 32.768 31.700 0.227 0.000 0.820 289 G N 1.437 110.480 108.800 0.405 0.000 2.213 289 G HA2 -0.210 3.747 3.960 -0.005 0.000 0.226 289 G HA3 -0.210 3.747 3.960 -0.005 0.000 0.226 289 G C 0.250 175.434 174.900 0.473 0.000 0.992 289 G CA -0.064 45.234 45.100 0.331 0.000 0.632 289 G HN 0.610 nan 8.290 nan 0.000 0.511 290 S N 0.893 116.912 115.700 0.532 0.000 2.533 290 S HA 0.599 5.066 4.470 -0.005 0.000 0.282 290 S C -0.256 174.629 174.600 0.476 0.000 1.304 290 S CA 0.636 59.084 58.200 0.413 0.000 1.063 290 S CB 0.505 63.805 63.200 0.166 0.000 0.881 290 S HN 1.303 nan 8.310 nan 0.000 0.493 291 Y N 0.996 121.428 120.300 0.221 0.000 2.638 291 Y HA 0.819 5.367 4.550 -0.003 0.000 0.335 291 Y C -1.102 174.886 175.900 0.146 0.000 1.155 291 Y CA -1.723 56.516 58.100 0.232 0.000 1.046 291 Y CB 0.862 39.496 38.460 0.290 0.000 1.303 291 Y HN 0.609 nan 8.280 nan 0.000 0.460 292 I N 0.201 120.817 120.570 0.077 0.000 3.102 292 I HA 0.894 5.061 4.170 -0.005 0.000 0.310 292 I C -1.858 174.344 176.117 0.142 0.000 1.246 292 I CA -1.323 59.925 61.300 -0.087 0.000 0.979 292 I CB 2.825 40.750 38.000 -0.125 0.000 1.267 292 I HN 0.767 nan 8.210 nan 0.000 0.451 293 F N 1.027 120.960 119.950 -0.029 0.000 2.643 293 F HA 0.927 5.452 4.527 -0.003 0.000 0.314 293 F C -0.637 175.251 175.800 0.147 0.000 1.096 293 F CA -0.786 57.242 58.000 0.047 0.000 0.953 293 F CB 1.594 40.569 39.000 -0.041 0.000 1.345 293 F HN 0.926 nan 8.300 nan 0.000 0.468 294 R N 0.565 121.350 120.500 0.475 0.000 2.741 294 R HA 0.662 4.999 4.340 -0.005 0.000 0.274 294 R C -2.262 174.222 176.300 0.307 0.000 1.029 294 R CA -1.156 55.142 56.100 0.331 0.000 0.880 294 R CB 0.955 31.294 30.300 0.064 0.000 1.264 294 R HN 0.606 nan 8.270 nan 0.000 0.465 295 L N 1.634 122.871 121.223 0.024 0.000 2.410 295 L HA 0.226 4.563 4.340 -0.005 0.000 0.273 295 L C 0.563 177.414 176.870 -0.031 0.000 1.152 295 L CA 0.555 55.280 54.840 -0.192 0.000 0.855 295 L CB 1.349 43.246 42.059 -0.271 0.000 1.129 295 L HN 0.703 nan 8.230 nan 0.000 0.463 296 S N 2.146 117.823 115.700 -0.038 0.000 2.549 296 S HA 0.040 4.507 4.470 -0.005 0.000 0.283 296 S C 1.331 175.976 174.600 0.074 0.000 1.320 296 S CA -0.286 57.944 58.200 0.050 0.000 1.058 296 S CB 0.412 63.636 63.200 0.040 0.000 0.882 296 S HN 0.864 nan 8.310 nan 0.000 0.498 297 C N 3.312 122.689 119.300 0.128 0.000 2.512 297 C HA 0.168 4.625 4.460 -0.005 0.000 0.276 297 C C 2.430 177.508 174.990 0.148 0.000 1.368 297 C CA 0.746 59.870 59.018 0.175 0.000 1.755 297 C CB -1.798 26.029 27.740 0.146 0.000 2.008 297 C HN 0.959 nan 8.230 nan 0.000 0.511 298 T N -2.390 112.228 114.554 0.106 0.000 3.067 298 T HA 0.196 4.543 4.350 -0.005 0.000 0.257 298 T C 1.112 175.856 174.700 0.074 0.000 1.105 298 T CA 0.370 62.523 62.100 0.088 0.000 1.104 298 T CB -0.301 68.604 68.868 0.062 0.000 0.925 298 T HN 0.590 nan 8.240 nan 0.000 0.498 299 R N 1.387 121.922 120.500 0.058 0.000 2.835 299 R HA 0.393 4.730 4.340 -0.005 0.000 0.290 299 R C -0.633 175.659 176.300 -0.013 0.000 1.410 299 R CA -0.369 55.747 56.100 0.027 0.000 1.590 299 R CB 0.322 30.633 30.300 0.018 0.000 1.288 299 R HN 0.380 nan 8.270 nan 0.000 0.637 300 L N 0.755 121.986 121.223 0.012 0.000 2.601 300 L HA -0.083 4.254 4.340 -0.005 0.000 0.277 300 L C 1.276 178.050 176.870 -0.160 0.000 1.219 300 L CA 1.370 56.176 54.840 -0.057 0.000 0.915 300 L CB 0.374 42.453 42.059 0.034 0.000 1.160 300 L HN 0.885 nan 8.230 nan 0.000 0.494 301 G N 2.532 111.169 108.800 -0.271 0.000 2.201 301 G HA2 -0.182 3.775 3.960 -0.005 0.000 0.212 301 G HA3 -0.182 3.775 3.960 -0.005 0.000 0.212 301 G C 0.060 174.749 174.900 -0.350 0.000 0.994 301 G CA -0.385 44.523 45.100 -0.319 0.000 0.644 301 G HN 0.562 nan 8.290 nan 0.000 0.508 302 Q N -1.185 118.426 119.800 -0.315 0.000 2.399 302 Q HA 0.602 4.939 4.340 -0.005 0.000 0.276 302 Q C -0.869 174.944 176.000 -0.312 0.000 1.098 302 Q CA -1.003 54.647 55.803 -0.255 0.000 0.827 302 Q CB 1.625 30.309 28.738 -0.089 0.000 1.386 302 Q HN 0.299 nan 8.270 nan 0.000 0.443 303 W N 0.459 121.706 121.300 -0.088 0.000 2.381 303 W HA 0.594 5.251 4.660 -0.006 0.000 0.329 303 W C -0.242 176.277 176.519 -0.002 0.000 1.157 303 W CA -0.477 56.835 57.345 -0.054 0.000 1.240 303 W CB 1.201 30.589 29.460 -0.121 0.000 1.199 303 W HN 0.559 nan 8.180 nan 0.000 0.579 304 A N 4.544 127.563 122.820 0.331 0.000 2.310 304 A HA 0.629 4.946 4.320 -0.005 0.000 0.304 304 A C -1.066 176.663 177.584 0.242 0.000 1.231 304 A CA -0.658 51.520 52.037 0.236 0.000 0.799 304 A CB 0.198 19.318 19.000 0.200 0.000 1.162 304 A HN 0.483 nan 8.150 nan 0.000 0.486 305 I N 2.783 123.452 120.570 0.164 0.000 2.321 305 I HA 0.434 4.601 4.170 -0.005 0.000 0.291 305 I C 0.805 177.028 176.117 0.177 0.000 0.998 305 I CA -0.099 61.265 61.300 0.107 0.000 1.227 305 I CB 0.938 38.822 38.000 -0.193 0.000 1.368 305 I HN 0.654 nan 8.210 nan 0.000 0.466 306 G N 6.565 115.487 108.800 0.203 0.000 2.379 306 G HA2 0.611 4.568 3.960 -0.005 0.000 0.327 306 G HA3 0.611 4.568 3.960 -0.005 0.000 0.327 306 G C -1.354 173.781 174.900 0.392 0.000 1.145 306 G CA -0.243 44.984 45.100 0.213 0.000 0.905 306 G HN 0.609 nan 8.290 nan 0.000 0.466 307 Y N -0.375 120.041 120.300 0.193 0.000 2.609 307 Y HA 0.668 5.215 4.550 -0.005 0.000 0.336 307 Y C -1.252 174.773 175.900 0.208 0.000 1.129 307 Y CA -1.735 56.535 58.100 0.283 0.000 1.040 307 Y CB 1.066 39.789 38.460 0.439 0.000 1.310 307 Y HN 0.434 nan 8.280 nan 0.000 0.460 308 V N 3.385 123.408 119.914 0.182 0.000 2.406 308 V HA 0.409 4.526 4.120 -0.005 0.000 0.272 308 V C 0.496 176.631 176.094 0.068 0.000 1.043 308 V CA 0.028 62.359 62.300 0.053 0.000 0.915 308 V CB 0.813 32.746 31.823 0.183 0.000 0.988 308 V HN 1.013 nan 8.190 nan 0.000 0.466 309 T N 2.519 117.014 114.554 -0.098 0.000 2.816 309 T HA 0.493 4.840 4.350 -0.005 0.000 0.282 309 T C 1.372 176.147 174.700 0.126 0.000 0.993 309 T CA 0.045 62.175 62.100 0.051 0.000 0.994 309 T CB 1.551 70.395 68.868 -0.040 0.000 1.025 309 T HN 0.715 nan 8.240 nan 0.000 0.529 310 A N 0.928 123.845 122.820 0.162 0.000 2.019 310 A HA -0.018 4.299 4.320 -0.005 0.000 0.219 310 A C 1.624 179.267 177.584 0.098 0.000 1.164 310 A CA 1.615 53.730 52.037 0.131 0.000 0.644 310 A CB -1.077 17.995 19.000 0.119 0.000 0.805 310 A HN 0.992 nan 8.150 nan 0.000 0.449 311 D N -2.499 117.948 120.400 0.078 0.000 2.336 311 D HA 0.363 5.000 4.640 -0.005 0.000 0.228 311 D C 0.937 177.265 176.300 0.047 0.000 1.120 311 D CA 0.560 54.596 54.000 0.060 0.000 0.839 311 D CB -0.497 40.332 40.800 0.048 0.000 0.932 311 D HN 0.609 nan 8.370 nan 0.000 0.509 312 G N -0.098 108.731 108.800 0.047 0.000 2.182 312 G HA2 -0.288 3.669 3.960 -0.005 0.000 0.248 312 G HA3 -0.288 3.669 3.960 -0.005 0.000 0.248 312 G C -0.491 174.402 174.900 -0.012 0.000 1.042 312 G CA -0.317 44.797 45.100 0.023 0.000 0.775 312 G HN 0.467 nan 8.290 nan 0.000 0.501 313 N N -0.792 117.888 118.700 -0.034 0.000 2.370 313 N HA 0.698 5.435 4.740 -0.005 0.000 0.303 313 N C -0.076 175.358 175.510 -0.126 0.000 1.103 313 N CA -0.686 52.326 53.050 -0.065 0.000 0.848 313 N CB 1.497 39.947 38.487 -0.062 0.000 1.235 313 N HN 0.168 nan 8.380 nan 0.000 0.496 314 I N 2.854 123.360 120.570 -0.107 0.000 2.330 314 I HA 0.283 4.450 4.170 -0.005 0.000 0.286 314 I C -0.702 175.323 176.117 -0.154 0.000 1.025 314 I CA -0.373 60.846 61.300 -0.136 0.000 1.197 314 I CB 0.283 38.237 38.000 -0.076 0.000 1.358 314 I HN 0.251 nan 8.210 nan 0.000 0.467 315 L N 6.304 127.368 121.223 -0.265 0.000 2.334 315 L HA 0.573 4.910 4.340 -0.005 0.000 0.272 315 L C -0.374 176.496 176.870 0.001 0.000 1.020 315 L CA -0.765 53.991 54.840 -0.139 0.000 0.812 315 L CB 1.565 43.520 42.059 -0.172 0.000 1.264 315 L HN 0.518 nan 8.230 nan 0.000 0.439 316 Q N 0.963 120.814 119.800 0.086 0.000 2.347 316 Q HA 0.556 4.893 4.340 -0.005 0.000 0.271 316 Q C -0.963 175.157 176.000 0.200 0.000 1.064 316 Q CA -0.703 55.183 55.803 0.139 0.000 0.800 316 Q CB 2.918 31.660 28.738 0.007 0.000 1.304 316 Q HN 0.744 nan 8.270 nan 0.000 0.438 317 T N -1.196 113.480 114.554 0.203 0.000 2.906 317 T HA 0.721 5.068 4.350 -0.005 0.000 0.295 317 T C -0.526 174.265 174.700 0.152 0.000 1.061 317 T CA -0.708 61.495 62.100 0.170 0.000 1.000 317 T CB 0.916 69.876 68.868 0.155 0.000 1.103 317 T HN 0.464 nan 8.240 nan 0.000 0.486 318 I N 2.684 123.335 120.570 0.135 0.000 2.359 318 I HA 0.329 4.496 4.170 -0.005 0.000 0.284 318 I C -2.239 173.946 176.117 0.113 0.000 1.018 318 I CA -2.324 59.051 61.300 0.125 0.000 1.173 318 I CB 1.329 39.394 38.000 0.107 0.000 1.326 318 I HN 0.495 nan 8.210 nan 0.000 0.462 319 P HA -0.174 nan 4.420 nan 0.000 0.262 319 P C -0.525 176.841 177.300 0.110 0.000 1.151 319 P CA 0.616 63.774 63.100 0.097 0.000 0.757 319 P CB 0.129 31.867 31.700 0.064 0.000 0.754 320 H N 4.929 124.016 119.070 0.027 0.000 2.597 320 H HA 0.187 4.740 4.556 -0.005 0.000 0.303 320 H C 0.124 175.462 175.328 0.017 0.000 1.057 320 H CA -0.380 55.681 56.048 0.022 0.000 1.261 320 H CB -0.456 29.317 29.762 0.018 0.000 1.397 320 H HN 0.530 nan 8.280 nan 0.000 0.461 321 N N 4.240 122.874 118.700 -0.109 0.000 2.727 321 N HA -0.237 4.500 4.740 -0.005 0.000 0.251 321 N C -1.182 174.360 175.510 0.054 0.000 1.040 321 N CA 0.891 53.929 53.050 -0.020 0.000 0.712 321 N CB -0.591 37.935 38.487 0.065 0.000 0.912 321 N HN 0.736 nan 8.380 nan 0.000 0.545 322 K N -1.633 118.790 120.400 0.038 0.000 2.580 322 K HA 0.376 4.693 4.320 -0.005 0.000 0.258 322 K C -3.299 173.319 176.600 0.029 0.000 0.936 322 K CA -1.427 54.886 56.287 0.042 0.000 0.852 322 K CB 1.793 34.324 32.500 0.053 0.000 1.329 322 K HN -0.253 nan 8.250 nan 0.000 0.430 323 P HA -0.031 nan 4.420 nan 0.000 0.269 323 P C 0.752 178.011 177.300 -0.067 0.000 1.215 323 P CA -0.649 62.464 63.100 0.022 0.000 0.780 323 P CB 0.750 32.503 31.700 0.089 0.000 0.898 324 L N 2.092 123.172 121.223 -0.239 0.000 2.051 324 L HA -0.213 4.124 4.340 -0.005 0.000 0.214 324 L C 2.319 178.936 176.870 -0.422 0.000 1.076 324 L CA 1.841 56.354 54.840 -0.545 0.000 0.758 324 L CB -1.437 39.931 42.059 -1.152 0.000 0.890 324 L HN 0.236 nan 8.230 nan 0.000 0.433 325 F N -0.433 119.368 119.950 -0.249 0.000 2.063 325 F HA -0.334 4.190 4.527 -0.005 0.000 0.298 325 F C 2.782 178.506 175.800 -0.127 0.000 1.109 325 F CA 2.076 59.971 58.000 -0.174 0.000 1.212 325 F CB -1.043 37.896 39.000 -0.101 0.000 0.973 325 F HN 0.216 nan 8.300 nan 0.000 0.480 326 Q N 0.194 120.063 119.800 0.115 0.000 2.084 326 Q HA -0.090 4.247 4.340 -0.005 0.000 0.202 326 Q C 2.198 178.212 176.000 0.023 0.000 0.978 326 Q CA 1.787 57.625 55.803 0.058 0.000 0.844 326 Q CB -0.644 28.124 28.738 0.050 0.000 0.898 326 Q HN 0.337 nan 8.270 nan 0.000 0.426 327 A N -0.044 122.766 122.820 -0.018 0.000 1.902 327 A HA -0.137 4.180 4.320 -0.005 0.000 0.217 327 A C 2.096 179.710 177.584 0.051 0.000 1.181 327 A CA 1.436 53.474 52.037 0.002 0.000 0.623 327 A CB -0.740 18.228 19.000 -0.055 0.000 0.818 327 A HN 0.437 nan 8.150 nan 0.000 0.443 328 L N -0.708 120.470 121.223 -0.075 0.000 2.056 328 L HA -0.135 4.202 4.340 -0.005 0.000 0.207 328 L C 2.500 179.413 176.870 0.072 0.000 1.078 328 L CA 1.103 55.913 54.840 -0.050 0.000 0.749 328 L CB -0.518 41.391 42.059 -0.250 0.000 0.901 328 L HN 0.370 nan 8.230 nan 0.000 0.433 329 I N -0.072 120.533 120.570 0.058 0.000 2.179 329 I HA -0.298 3.869 4.170 -0.005 0.000 0.242 329 I C 2.134 178.313 176.117 0.103 0.000 1.088 329 I CA 1.281 62.637 61.300 0.093 0.000 1.357 329 I CB -0.395 37.645 38.000 0.067 0.000 1.051 329 I HN 0.280 nan 8.210 nan 0.000 0.409 330 D N 0.908 121.338 120.400 0.050 0.000 2.117 330 D HA -0.121 4.516 4.640 -0.005 0.000 0.198 330 D C 2.198 178.462 176.300 -0.059 0.000 0.982 330 D CA 1.603 55.604 54.000 0.003 0.000 0.828 330 D CB -0.568 40.232 40.800 -0.000 0.000 0.967 330 D HN 0.394 nan 8.370 nan 0.000 0.464 331 G N 0.099 108.859 108.800 -0.067 0.000 2.432 331 G HA2 -0.265 3.692 3.960 -0.005 0.000 0.219 331 G HA3 -0.265 3.692 3.960 -0.005 0.000 0.219 331 G C 1.454 176.174 174.900 -0.300 0.000 1.135 331 G CA 0.257 45.135 45.100 -0.371 0.000 0.767 331 G HN 0.217 nan 8.290 nan 0.000 0.550 332 F N 1.597 121.420 119.950 -0.212 0.000 2.075 332 F HA 0.036 4.560 4.527 -0.005 0.000 0.297 332 F C 2.826 178.495 175.800 -0.219 0.000 1.113 332 F CA 1.461 59.342 58.000 -0.198 0.000 1.218 332 F CB -0.263 38.673 39.000 -0.106 0.000 0.984 332 F HN -0.000 nan 8.300 nan 0.000 0.472 333 R N 0.384 120.732 120.500 -0.254 0.000 2.083 333 R HA -0.172 4.165 4.340 -0.005 0.000 0.237 333 R C 2.173 178.227 176.300 -0.411 0.000 1.137 333 R CA 2.001 57.890 56.100 -0.352 0.000 0.951 333 R CB -0.589 29.624 30.300 -0.144 0.000 0.851 333 R HN 0.432 nan 8.270 nan 0.000 0.434 334 E N -1.127 118.834 120.200 -0.399 0.000 2.118 334 E HA -0.129 4.218 4.350 -0.005 0.000 0.195 334 E C 1.142 177.293 176.600 -0.748 0.000 0.992 334 E CA 1.069 57.143 56.400 -0.544 0.000 0.804 334 E CB 0.040 29.392 29.700 -0.580 0.000 0.741 334 E HN 0.628 nan 8.360 nan 0.000 0.458 335 G N -0.736 107.627 108.800 -0.729 0.000 2.205 335 G HA2 -0.205 3.752 3.960 -0.005 0.000 0.180 335 G HA3 -0.205 3.752 3.960 -0.005 0.000 0.180 335 G C 0.592 175.169 174.900 -0.537 0.000 1.004 335 G CA 0.032 44.758 45.100 -0.623 0.000 0.670 335 G HN 0.158 nan 8.290 nan 0.000 0.496 336 F N 0.287 119.959 119.950 -0.463 0.000 2.234 336 F HA 0.340 4.864 4.527 -0.005 0.000 0.296 336 F C 1.140 176.702 175.800 -0.396 0.000 1.089 336 F CA 0.258 57.902 58.000 -0.594 0.000 1.343 336 F CB -0.116 38.120 39.000 -1.274 0.000 1.040 336 F HN 0.210 nan 8.300 nan 0.000 0.498 337 Y N 0.632 120.792 120.300 -0.234 0.000 2.915 337 Y HA 0.400 4.947 4.550 -0.005 0.000 0.350 337 Y C 0.673 176.408 175.900 -0.275 0.000 1.061 337 Y CA -1.266 56.474 58.100 -0.600 0.000 1.179 337 Y CB -0.403 37.376 38.460 -1.136 0.000 1.180 337 Y HN -0.044 nan 8.280 nan 0.000 0.605 338 L N -0.134 121.101 121.223 0.020 0.000 2.388 338 L HA 0.247 4.584 4.340 -0.005 0.000 0.209 338 L C -0.338 176.389 176.870 -0.238 0.000 1.061 338 L CA 0.567 55.265 54.840 -0.237 0.000 0.834 338 L CB 0.260 41.724 42.059 -0.992 0.000 1.029 338 L HN 0.182 nan 8.230 nan 0.000 0.473 339 F N 1.782 121.998 119.950 0.443 0.000 2.359 339 F HA 0.367 4.891 4.527 -0.005 0.000 0.369 339 F C -2.284 173.497 175.800 -0.033 0.000 1.084 339 F CA -3.432 54.674 58.000 0.175 0.000 1.096 339 F CB 0.278 39.284 39.000 0.009 0.000 1.335 339 F HN -0.217 nan 8.300 nan 0.000 0.457 340 P HA -0.015 nan 4.420 nan 0.000 0.266 340 P C 0.125 177.254 177.300 -0.284 0.000 1.215 340 P CA 0.411 63.228 63.100 -0.471 0.000 0.763 340 P CB 0.983 32.581 31.700 -0.171 0.000 0.806 341 D N 3.712 123.916 120.400 -0.328 0.000 2.811 341 D HA -0.207 4.430 4.640 -0.005 0.000 0.231 341 D C 1.193 177.225 176.300 -0.448 0.000 1.157 341 D CA 2.123 56.004 54.000 -0.198 0.000 0.716 341 D CB -1.594 39.156 40.800 -0.084 0.000 1.077 341 D HN 0.781 nan 8.370 nan 0.000 0.428 342 G N -0.813 107.510 108.800 -0.796 0.000 2.184 342 G HA2 -0.402 3.555 3.960 -0.005 0.000 0.264 342 G HA3 -0.402 3.555 3.960 -0.005 0.000 0.264 342 G C 0.472 175.060 174.900 -0.519 0.000 0.975 342 G CA 0.500 44.765 45.100 -1.392 0.000 0.642 342 G HN 0.632 nan 8.290 nan 0.000 0.536 343 R N 0.182 120.560 120.500 -0.205 0.000 2.490 343 R HA 0.369 4.706 4.340 -0.005 0.000 0.280 343 R C 1.442 177.803 176.300 0.102 0.000 1.077 343 R CA 0.269 56.341 56.100 -0.047 0.000 1.065 343 R CB 0.227 30.515 30.300 -0.019 0.000 1.003 343 R HN 0.410 nan 8.270 nan 0.000 0.470 344 N N 0.879 119.613 118.700 0.056 0.000 2.149 344 N HA -0.158 4.579 4.740 -0.005 0.000 0.188 344 N C -0.024 175.660 175.510 0.290 0.000 1.019 344 N CA 0.862 54.013 53.050 0.168 0.000 0.857 344 N CB 0.201 38.716 38.487 0.047 0.000 0.997 344 N HN 0.386 nan 8.380 nan 0.000 0.426 345 Q N 1.198 121.091 119.800 0.155 0.000 2.274 345 Q HA 0.173 4.510 4.340 -0.005 0.000 0.256 345 Q C -0.967 175.077 176.000 0.073 0.000 0.927 345 Q CA 0.007 55.874 55.803 0.106 0.000 0.939 345 Q CB 1.286 30.048 28.738 0.040 0.000 1.201 345 Q HN 0.270 nan 8.270 nan 0.000 0.426 346 N N 3.505 122.232 118.700 0.044 0.000 2.400 346 N HA 0.357 5.094 4.740 -0.005 0.000 0.288 346 N C -2.394 173.014 175.510 -0.169 0.000 1.024 346 N CA -1.570 51.458 53.050 -0.036 0.000 0.894 346 N CB 1.428 39.892 38.487 -0.038 0.000 1.173 346 N HN 0.145 nan 8.380 nan 0.000 0.487 347 P HA -0.020 nan 4.420 nan 0.000 0.265 347 P C -0.847 176.332 177.300 -0.202 0.000 1.187 347 P CA 0.113 63.067 63.100 -0.243 0.000 0.766 347 P CB 0.473 31.922 31.700 -0.419 0.000 0.820 348 D N 3.095 123.405 120.400 -0.149 0.000 2.494 348 D HA 0.057 4.694 4.640 -0.005 0.000 0.217 348 D C 0.819 177.076 176.300 -0.073 0.000 1.153 348 D CA -0.002 53.915 54.000 -0.139 0.000 0.954 348 D CB 0.206 40.946 40.800 -0.100 0.000 1.034 348 D HN 0.288 nan 8.370 nan 0.000 0.518 349 L N 1.693 122.889 121.223 -0.045 0.000 2.395 349 L HA -0.015 4.322 4.340 -0.005 0.000 0.218 349 L C 1.330 178.179 176.870 -0.035 0.000 1.130 349 L CA 0.556 55.427 54.840 0.052 0.000 0.826 349 L CB -0.133 42.056 42.059 0.217 0.000 0.941 349 L HN 0.206 nan 8.230 nan 0.000 0.451 350 T N 1.402 115.923 114.554 -0.056 0.000 4.647 350 T HA 0.411 4.758 4.350 -0.005 0.000 0.224 350 T C 0.509 175.166 174.700 -0.073 0.000 0.928 350 T CA 0.318 62.381 62.100 -0.062 0.000 0.969 350 T CB -0.523 68.325 68.868 -0.033 0.000 1.425 350 T HN 0.527 nan 8.240 nan 0.000 1.045 351 G N 0.000 108.737 108.800 -0.105 0.000 5.446 351 G HA2 0.000 3.957 3.960 -0.005 0.000 0.244 351 G HA3 0.000 3.957 3.960 -0.005 0.000 0.244 351 G CA 0.000 45.044 45.100 -0.093 0.000 0.502 351 G HN 0.000 nan 8.290 nan 0.000 0.925