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 2duo_1_B DATA FIRST_RESID 51 DATA SEQUENCE SEHLKREHSL IKPYQGVGSS SMPLWDFQGS TILTSQYVRL TPDERSKEGS DATA SEQUENCE IWNHQPCFLK DWEMHVHFKV HGTGKKNLHG DGIALWYTRD RLVPGPVFGS DATA SEQUENCE KDNFHGLAIF LDTYPNDETT ERVFPYISVM VNNGSLSYDH SKDGRWTELA DATA SEQUENCE GcTADFRNRD HDTFLAVRYS RGRLTVMTDL EDKNEWKNcI DITGVRLPTG DATA SEQUENCE YYFGASAGTG DLSDNHDIIS MKLFQLMVEH XXXXXXIDWT KIEPSVNFL 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 51 S HA 0.000 nan 4.470 nan 0.000 0.327 51 S C 0.000 174.679 174.600 0.131 0.000 1.055 51 S CA 0.000 58.329 58.200 0.215 0.000 1.107 51 S CB 0.000 63.263 63.200 0.105 0.000 0.593 52 E N 0.227 120.437 120.200 0.018 0.000 2.418 52 E HA 0.074 4.424 4.350 0.000 0.000 0.197 52 E C 0.571 177.035 176.600 -0.226 0.000 1.026 52 E CA 0.977 57.297 56.400 -0.134 0.000 0.862 52 E CB -0.051 29.510 29.700 -0.231 0.000 0.799 52 E HN 0.734 nan 8.360 nan 0.000 0.518 53 H N -1.081 118.104 119.070 0.190 0.000 2.592 53 H HA 0.172 4.728 4.556 0.000 0.000 0.279 53 H C -0.468 175.004 175.328 0.239 0.000 1.089 53 H CA -0.638 55.538 56.048 0.214 0.000 1.150 53 H CB 0.554 30.445 29.762 0.214 0.000 1.575 53 H HN -0.007 nan 8.280 nan 0.000 0.547 54 L N 2.299 123.656 121.223 0.223 0.000 2.462 54 L HA 0.092 4.432 4.340 0.000 0.000 0.272 54 L C -0.237 176.596 176.870 -0.062 0.000 1.166 54 L CA -0.191 54.552 54.840 -0.163 0.000 0.880 54 L CB 0.353 42.285 42.059 -0.211 0.000 1.142 54 L HN -0.074 nan 8.230 nan 0.000 0.473 55 K N 5.147 125.502 120.400 -0.075 0.000 2.231 55 K HA 0.119 4.439 4.320 0.000 0.000 0.275 55 K C 0.840 177.431 176.600 -0.013 0.000 1.105 55 K CA -0.287 56.011 56.287 0.020 0.000 0.931 55 K CB 0.930 33.520 32.500 0.149 0.000 1.296 55 K HN 0.517 nan 8.250 nan 0.000 0.446 56 R N 2.823 123.312 120.500 -0.018 0.000 2.152 56 R HA -0.150 4.190 4.340 0.000 0.000 0.232 56 R C 1.606 177.924 176.300 0.029 0.000 1.117 56 R CA 1.727 57.831 56.100 0.007 0.000 0.981 56 R CB 0.102 30.409 30.300 0.012 0.000 0.870 56 R HN 0.597 nan 8.270 nan 0.000 0.451 57 E N -0.961 119.194 120.200 -0.075 0.000 2.347 57 E HA -0.189 4.162 4.350 0.000 0.000 0.196 57 E C 0.220 176.664 176.600 -0.260 0.000 1.008 57 E CA 1.147 57.434 56.400 -0.187 0.000 0.852 57 E CB -0.184 29.322 29.700 -0.323 0.000 0.783 57 E HN 0.528 nan 8.360 nan 0.000 0.505 58 H N 0.139 119.268 119.070 0.097 0.000 2.581 58 H HA 0.432 4.988 4.556 0.000 0.000 0.275 58 H C -0.273 175.217 175.328 0.270 0.000 1.126 58 H CA -0.252 55.861 56.048 0.107 0.000 1.097 58 H CB 0.768 30.566 29.762 0.060 0.000 1.626 58 H HN -0.033 nan 8.280 nan 0.000 0.565 59 S N 1.149 117.104 115.700 0.425 0.000 2.536 59 S HA 0.429 4.900 4.470 0.000 0.000 0.298 59 S C -0.615 174.273 174.600 0.479 0.000 1.083 59 S CA -0.656 57.754 58.200 0.350 0.000 0.995 59 S CB 2.501 65.757 63.200 0.093 0.000 1.058 59 S HN 0.150 nan 8.310 nan 0.000 0.488 60 L N 3.636 124.916 121.223 0.095 0.000 2.316 60 L HA 0.668 5.009 4.340 0.000 0.000 0.280 60 L C -1.538 175.361 176.870 0.049 0.000 1.006 60 L CA -0.120 54.594 54.840 -0.210 0.000 0.836 60 L CB 0.225 41.693 42.059 -0.985 0.000 1.221 60 L HN 0.630 nan 8.230 nan 0.000 0.418 61 I N 4.458 125.087 120.570 0.097 0.000 2.647 61 I HA 0.402 4.572 4.170 0.000 0.000 0.295 61 I C -0.445 175.415 176.117 -0.429 0.000 1.078 61 I CA -1.095 60.192 61.300 -0.022 0.000 1.048 61 I CB 2.172 40.164 38.000 -0.015 0.000 1.239 61 I HN 0.554 nan 8.210 nan 0.000 0.421 62 K N 5.443 125.411 120.400 -0.720 0.000 2.414 62 K HA 0.209 4.529 4.320 0.000 0.000 0.272 62 K C -2.037 174.223 176.600 -0.565 0.000 0.993 62 K CA -0.842 54.730 56.287 -1.191 0.000 0.964 62 K CB 0.222 32.294 32.500 -0.714 0.000 0.925 62 K HN 0.321 nan 8.250 nan 0.000 0.487 63 P HA 0.019 nan 4.420 nan 0.000 0.253 63 P C -1.127 175.928 177.300 -0.408 0.000 1.459 63 P CA -0.323 62.458 63.100 -0.532 0.000 0.908 63 P CB -0.399 31.175 31.700 -0.210 0.000 1.470 64 Y N -1.106 119.179 120.300 -0.025 0.000 3.790 64 Y HA -0.168 4.382 4.550 0.000 0.000 0.226 64 Y C 1.102 177.034 175.900 0.054 0.000 1.257 64 Y CA -0.019 58.077 58.100 -0.007 0.000 1.765 64 Y CB -2.929 35.499 38.460 -0.053 0.000 1.552 64 Y HN 0.140 nan 8.280 nan 0.000 0.650 65 Q N 0.094 119.956 119.800 0.103 0.000 2.219 65 Q HA 0.261 4.601 4.340 0.000 0.000 0.209 65 Q C 1.334 177.401 176.000 0.111 0.000 0.854 65 Q CA 0.643 56.509 55.803 0.105 0.000 0.960 65 Q CB 0.892 29.660 28.738 0.049 0.000 1.116 65 Q HN 0.568 nan 8.270 nan 0.000 0.500 66 G N 1.361 110.246 108.800 0.143 0.000 2.353 66 G HA2 0.289 4.249 3.960 0.000 0.000 0.239 66 G HA3 0.289 4.249 3.960 0.000 0.000 0.239 66 G C 0.190 175.176 174.900 0.144 0.000 1.295 66 G CA 0.040 45.226 45.100 0.143 0.000 0.884 66 G HN 0.102 nan 8.290 nan 0.000 0.537 67 V N 0.733 120.703 119.914 0.093 0.000 3.001 67 V HA 0.984 5.104 4.120 0.000 0.000 0.314 67 V C 0.672 176.798 176.094 0.053 0.000 1.099 67 V CA -0.284 62.057 62.300 0.068 0.000 0.989 67 V CB 1.491 33.341 31.823 0.044 0.000 1.040 67 V HN 1.027 nan 8.190 nan 0.000 0.434 68 G N 0.903 109.729 108.800 0.044 0.000 2.510 68 G HA2 0.406 4.366 3.960 0.000 0.000 0.280 68 G HA3 0.406 4.366 3.960 0.000 0.000 0.280 68 G C 1.071 175.990 174.900 0.031 0.000 1.386 68 G CA 0.118 45.241 45.100 0.037 0.000 1.047 68 G HN 1.670 nan 8.290 nan 0.000 0.527 69 S N -1.506 114.211 115.700 0.028 0.000 2.442 69 S HA -0.055 4.415 4.470 0.000 0.000 0.236 69 S C 1.666 176.280 174.600 0.025 0.000 1.007 69 S CA 1.499 59.713 58.200 0.023 0.000 0.965 69 S CB -0.039 63.172 63.200 0.019 0.000 0.773 69 S HN 0.242 nan 8.310 nan 0.000 0.504 70 S N 1.077 116.796 115.700 0.032 0.000 2.583 70 S HA 0.381 4.851 4.470 0.000 0.000 0.239 70 S C 0.384 174.996 174.600 0.021 0.000 0.966 70 S CA 0.154 58.371 58.200 0.028 0.000 0.973 70 S CB -0.194 63.029 63.200 0.038 0.000 0.794 70 S HN 0.564 nan 8.310 nan 0.000 0.463 71 S N 1.380 117.092 115.700 0.019 0.000 3.445 71 S HA -0.145 4.325 4.470 0.000 0.000 0.319 71 S C 0.197 174.796 174.600 -0.001 0.000 1.209 71 S CA 0.792 59.000 58.200 0.013 0.000 0.934 71 S CB -1.242 61.965 63.200 0.012 0.000 0.999 71 S HN 0.470 nan 8.310 nan 0.000 0.582 72 M N 0.710 120.302 119.600 -0.013 0.000 2.277 72 M HA 0.385 4.865 4.480 0.000 0.000 0.350 72 M C -2.371 173.884 176.300 -0.076 0.000 1.180 72 M CA -2.597 52.657 55.300 -0.077 0.000 1.103 72 M CB -0.495 32.022 32.600 -0.139 0.000 1.577 72 M HN -0.225 nan 8.290 nan 0.000 0.459 73 P HA 0.009 nan 4.420 nan 0.000 0.263 73 P C 0.873 178.173 177.300 0.000 0.000 1.175 73 P CA 0.222 63.323 63.100 0.000 0.000 0.761 73 P CB 0.378 32.086 31.700 0.013 0.000 0.794 74 L N 0.520 121.818 121.223 0.126 0.000 2.201 74 L HA -0.059 4.281 4.340 0.000 0.000 0.212 74 L C 0.342 177.158 176.870 -0.089 0.000 1.105 74 L CA 1.368 56.256 54.840 0.080 0.000 0.775 74 L CB -0.210 41.980 42.059 0.219 0.000 0.913 74 L HN 0.464 nan 8.230 nan 0.000 0.440 75 W N -0.854 120.545 121.300 0.165 0.000 2.915 75 W HA 0.354 5.014 4.660 0.000 0.000 0.337 75 W C -0.791 175.820 176.519 0.153 0.000 1.102 75 W CA -0.810 56.656 57.345 0.201 0.000 1.224 75 W CB 1.207 30.792 29.460 0.208 0.000 1.416 75 W HN -0.237 nan 8.180 nan 0.000 0.503 76 D N 2.535 123.139 120.400 0.340 0.000 2.248 76 D HA 0.492 5.132 4.640 0.000 0.000 0.246 76 D C -0.759 175.670 176.300 0.215 0.000 1.027 76 D CA -0.394 53.664 54.000 0.097 0.000 0.853 76 D CB 1.905 42.727 40.800 0.037 0.000 1.243 76 D HN 0.164 nan 8.370 nan 0.000 0.462 77 F N -0.655 119.406 119.950 0.185 0.000 2.579 77 F HA 0.662 5.189 4.527 0.000 0.000 0.324 77 F C -0.383 175.497 175.800 0.135 0.000 1.058 77 F CA -0.944 57.155 58.000 0.164 0.000 0.944 77 F CB 1.695 40.758 39.000 0.105 0.000 1.245 77 F HN 0.013 nan 8.300 nan 0.000 0.477 78 Q N 1.240 121.260 119.800 0.367 0.000 2.418 78 Q HA 0.557 4.897 4.340 0.000 0.000 0.282 78 Q C -0.032 176.099 176.000 0.218 0.000 1.044 78 Q CA 0.069 56.015 55.803 0.238 0.000 0.813 78 Q CB 2.168 31.007 28.738 0.169 0.000 1.428 78 Q HN 1.476 nan 8.270 nan 0.000 0.402 79 G N 1.751 110.647 108.800 0.161 0.000 2.498 79 G HA2 -0.318 3.642 3.960 0.000 0.000 0.251 79 G HA3 -0.318 3.642 3.960 0.000 0.000 0.251 79 G C 0.458 175.427 174.900 0.115 0.000 1.170 79 G CA 0.619 45.791 45.100 0.121 0.000 0.944 79 G HN 1.221 nan 8.290 nan 0.000 0.567 80 S N -0.354 115.399 115.700 0.089 0.000 2.561 80 S HA 0.254 4.724 4.470 0.000 0.000 0.225 80 S C 1.119 175.746 174.600 0.045 0.000 0.977 80 S CA 1.530 59.768 58.200 0.063 0.000 0.926 80 S CB -0.278 62.953 63.200 0.052 0.000 0.769 80 S HN 1.233 nan 8.310 nan 0.000 0.533 81 T N 4.287 118.878 114.554 0.061 0.000 2.905 81 T HA 0.331 4.681 4.350 0.000 0.000 0.299 81 T C 0.130 174.737 174.700 -0.156 0.000 1.024 81 T CA 0.294 62.387 62.100 -0.012 0.000 1.151 81 T CB -0.254 68.647 68.868 0.055 0.000 0.987 81 T HN 0.574 nan 8.240 nan 0.000 0.535 82 I N 0.336 120.786 120.570 -0.199 0.000 2.730 82 I HA 0.631 4.801 4.170 0.000 0.000 0.298 82 I C -1.031 174.894 176.117 -0.320 0.000 1.089 82 I CA -1.526 59.596 61.300 -0.298 0.000 1.041 82 I CB 1.745 39.662 38.000 -0.138 0.000 1.235 82 I HN 0.380 nan 8.210 nan 0.000 0.423 83 L N 4.585 125.573 121.223 -0.392 0.000 2.275 83 L HA 0.589 4.929 4.340 0.000 0.000 0.288 83 L C 0.380 177.157 176.870 -0.155 0.000 1.046 83 L CA -0.379 54.297 54.840 -0.274 0.000 0.805 83 L CB 1.492 43.428 42.059 -0.204 0.000 1.193 83 L HN 0.855 nan 8.230 nan 0.000 0.426 84 T N -2.235 112.223 114.554 -0.160 0.000 2.926 84 T HA 0.236 4.586 4.350 0.000 0.000 0.289 84 T C 1.112 175.745 174.700 -0.112 0.000 1.054 84 T CA -0.082 61.889 62.100 -0.214 0.000 1.015 84 T CB 1.721 70.292 68.868 -0.496 0.000 1.167 84 T HN 0.594 nan 8.240 nan 0.000 0.526 85 S N 0.358 115.963 115.700 -0.158 0.000 2.402 85 S HA -0.174 4.297 4.470 0.000 0.000 0.233 85 S C 1.458 175.975 174.600 -0.140 0.000 1.030 85 S CA 0.932 59.054 58.200 -0.129 0.000 1.003 85 S CB -0.545 62.586 63.200 -0.116 0.000 0.813 85 S HN 0.693 nan 8.310 nan 0.000 0.477 86 Q N -0.157 119.509 119.800 -0.223 0.000 2.280 86 Q HA 0.336 4.676 4.340 0.000 0.000 0.228 86 Q C -0.538 175.496 176.000 0.057 0.000 0.857 86 Q CA 0.230 55.963 55.803 -0.117 0.000 0.939 86 Q CB 0.728 29.418 28.738 -0.080 0.000 1.114 86 Q HN 0.914 nan 8.270 nan 0.000 0.514 87 Y N -4.347 116.068 120.300 0.191 0.000 2.662 87 Y HA 0.548 5.098 4.550 0.000 0.000 0.334 87 Y C -0.880 174.912 175.900 -0.180 0.000 1.185 87 Y CA -1.604 56.527 58.100 0.051 0.000 1.074 87 Y CB 0.505 38.938 38.460 -0.046 0.000 1.330 87 Y HN -0.340 nan 8.280 nan 0.000 0.458 88 V N 2.888 122.648 119.914 -0.256 0.000 2.364 88 V HA 0.438 4.558 4.120 0.000 0.000 0.272 88 V C 0.008 176.086 176.094 -0.026 0.000 1.036 88 V CA -0.504 61.601 62.300 -0.324 0.000 0.880 88 V CB 0.954 32.432 31.823 -0.574 0.000 0.991 88 V HN 0.733 nan 8.190 nan 0.000 0.460 89 R N 4.507 125.048 120.500 0.068 0.000 2.230 89 R HA 0.403 4.743 4.340 0.000 0.000 0.337 89 R C 0.679 176.981 176.300 0.004 0.000 1.063 89 R CA -0.373 55.764 56.100 0.063 0.000 0.935 89 R CB 0.467 30.847 30.300 0.133 0.000 1.121 89 R HN 0.754 nan 8.270 nan 0.000 0.486 90 L N 2.101 123.332 121.223 0.013 0.000 2.027 90 L HA -0.034 4.306 4.340 0.000 0.000 0.206 90 L C 1.039 177.946 176.870 0.062 0.000 1.074 90 L CA 1.296 56.156 54.840 0.033 0.000 0.745 90 L CB -0.341 41.743 42.059 0.041 0.000 0.898 90 L HN 0.668 nan 8.230 nan 0.000 0.433 91 T N -3.581 111.030 114.554 0.096 0.000 2.912 91 T HA 0.521 4.871 4.350 0.000 0.000 0.299 91 T C -2.810 171.912 174.700 0.037 0.000 1.052 91 T CA -2.061 60.096 62.100 0.096 0.000 0.996 91 T CB 2.543 71.519 68.868 0.181 0.000 1.070 91 T HN -0.231 nan 8.240 nan 0.000 0.465 92 P HA 0.260 nan 4.420 nan 0.000 0.277 92 P C -0.473 176.794 177.300 -0.055 0.000 1.271 92 P CA -0.258 62.821 63.100 -0.036 0.000 0.795 92 P CB 0.562 32.254 31.700 -0.013 0.000 1.101 93 D N 0.398 120.738 120.400 -0.101 0.000 2.767 93 D HA 0.084 4.724 4.640 0.000 0.000 0.231 93 D C -0.435 175.836 176.300 -0.049 0.000 1.105 93 D CA 0.374 54.313 54.000 -0.101 0.000 1.024 93 D CB -0.664 40.053 40.800 -0.138 0.000 1.123 93 D HN 0.228 nan 8.370 nan 0.000 0.470 94 E N 0.326 120.513 120.200 -0.023 0.000 2.367 94 E HA 0.389 4.739 4.350 0.000 0.000 0.273 94 E C -0.134 176.465 176.600 -0.002 0.000 0.903 94 E CA -0.986 55.407 56.400 -0.012 0.000 0.764 94 E CB 2.036 31.733 29.700 -0.005 0.000 1.252 94 E HN 0.103 nan 8.360 nan 0.000 0.446 95 R N 0.532 121.026 120.500 -0.010 0.000 2.594 95 R HA 0.187 4.527 4.340 0.000 0.000 0.272 95 R C -0.226 176.071 176.300 -0.005 0.000 1.074 95 R CA 0.048 56.141 56.100 -0.013 0.000 1.105 95 R CB 0.451 30.736 30.300 -0.025 0.000 1.008 95 R HN 0.592 nan 8.270 nan 0.000 0.472 96 S N 1.003 116.698 115.700 -0.009 0.000 3.711 96 S HA -0.115 4.355 4.470 0.000 0.000 0.374 96 S C -0.559 174.045 174.600 0.007 0.000 0.969 96 S CA 0.975 59.170 58.200 -0.008 0.000 1.198 96 S CB -0.877 62.314 63.200 -0.014 0.000 0.903 96 S HN 0.458 nan 8.310 nan 0.000 0.493 97 K N 1.176 121.588 120.400 0.021 0.000 2.267 97 K HA 0.725 5.045 4.320 0.000 0.000 0.246 97 K C 0.115 176.741 176.600 0.045 0.000 0.954 97 K CA -0.573 55.735 56.287 0.036 0.000 0.824 97 K CB 1.629 34.157 32.500 0.047 0.000 1.167 97 K HN 0.439 nan 8.250 nan 0.000 0.431 98 E N -0.327 119.905 120.200 0.054 0.000 2.343 98 E HA 0.623 4.973 4.350 0.000 0.000 0.278 98 E C -0.923 175.727 176.600 0.084 0.000 0.910 98 E CA -0.924 55.517 56.400 0.069 0.000 0.757 98 E CB 2.466 32.208 29.700 0.070 0.000 1.218 98 E HN 0.710 nan 8.360 nan 0.000 0.435 99 G N 0.686 109.543 108.800 0.096 0.000 2.706 99 G HA2 0.613 4.573 3.960 0.000 0.000 0.297 99 G HA3 0.613 4.573 3.960 0.000 0.000 0.297 99 G C -1.097 173.875 174.900 0.121 0.000 1.403 99 G CA -0.428 44.737 45.100 0.108 0.000 0.954 99 G HN 0.335 nan 8.290 nan 0.000 0.500 100 S N -0.576 115.216 115.700 0.154 0.000 2.627 100 S HA 0.784 5.254 4.470 0.000 0.000 0.283 100 S C -1.095 173.587 174.600 0.137 0.000 1.127 100 S CA -0.638 57.636 58.200 0.122 0.000 0.863 100 S CB 2.020 65.372 63.200 0.252 0.000 1.121 100 S HN 0.845 nan 8.310 nan 0.000 0.479 101 I N 0.998 121.557 120.570 -0.019 0.000 2.644 101 I HA 0.550 4.720 4.170 0.000 0.000 0.291 101 I C -2.305 173.859 176.117 0.079 0.000 1.180 101 I CA -0.449 60.947 61.300 0.161 0.000 1.040 101 I CB 1.270 39.353 38.000 0.138 0.000 1.255 101 I HN 0.769 nan 8.210 nan 0.000 0.422 102 W N 6.279 127.844 121.300 0.441 0.000 2.839 102 W HA 0.418 5.078 4.660 0.000 0.000 0.334 102 W C -0.127 176.462 176.519 0.118 0.000 1.064 102 W CA -0.489 57.025 57.345 0.282 0.000 1.236 102 W CB 1.490 30.962 29.460 0.021 0.000 1.405 102 W HN 0.376 nan 8.180 nan 0.000 0.478 103 N N 2.001 120.660 118.700 -0.068 0.000 2.454 103 N HA -0.117 4.623 4.740 0.000 0.000 0.260 103 N C 1.123 176.581 175.510 -0.087 0.000 1.218 103 N CA 0.173 52.759 53.050 -0.773 0.000 0.904 103 N CB 0.613 38.708 38.487 -0.653 0.000 1.065 103 N HN 0.665 nan 8.380 nan 0.000 0.462 104 H N 2.675 121.619 119.070 -0.211 0.000 2.387 104 H HA -0.023 4.533 4.556 0.000 0.000 0.299 104 H C -0.032 175.374 175.328 0.130 0.000 1.090 104 H CA 1.655 57.686 56.048 -0.027 0.000 1.332 104 H CB 0.393 30.130 29.762 -0.041 0.000 1.386 104 H HN 0.599 nan 8.280 nan 0.000 0.516 105 Q N 1.028 120.872 119.800 0.074 0.000 2.282 105 Q HA 0.326 4.666 4.340 0.000 0.000 0.260 105 Q C -2.525 173.524 176.000 0.081 0.000 0.964 105 Q CA -2.481 53.370 55.803 0.080 0.000 0.880 105 Q CB 1.924 30.718 28.738 0.093 0.000 1.286 105 Q HN 0.228 nan 8.270 nan 0.000 0.445 106 P HA -0.031 nan 4.420 nan 0.000 0.269 106 P C -0.868 176.198 177.300 -0.391 0.000 1.209 106 P CA -0.374 62.316 63.100 -0.684 0.000 0.776 106 P CB 0.543 31.699 31.700 -0.906 0.000 0.876 107 C N 3.952 122.909 119.300 -0.572 0.000 2.307 107 C HA 0.444 4.904 4.460 0.000 0.000 0.340 107 C C 0.664 175.366 174.990 -0.480 0.000 1.275 107 C CA -0.227 58.484 59.018 -0.512 0.000 1.811 107 C CB -1.731 25.680 27.740 -0.547 0.000 2.372 107 C HN 0.555 nan 8.230 nan 0.000 0.531 108 F N 4.097 124.046 119.950 -0.001 0.000 2.678 108 F HA 0.341 4.868 4.527 0.000 0.000 0.305 108 F C 0.942 176.772 175.800 0.051 0.000 1.090 108 F CA -0.315 57.705 58.000 0.033 0.000 1.272 108 F CB -0.015 38.998 39.000 0.021 0.000 1.060 108 F HN 0.407 nan 8.300 nan 0.000 0.576 109 L N 1.315 122.663 121.223 0.208 0.000 2.499 109 L HA 0.011 4.351 4.340 0.000 0.000 0.273 109 L C 1.180 178.221 176.870 0.284 0.000 1.195 109 L CA 0.219 55.196 54.840 0.229 0.000 0.882 109 L CB 0.735 42.973 42.059 0.299 0.000 1.133 109 L HN 0.162 nan 8.230 nan 0.000 0.483 110 K N 1.002 121.454 120.400 0.088 0.000 2.243 110 K HA 0.053 4.374 4.320 0.000 0.000 0.201 110 K C -0.314 176.334 176.600 0.081 0.000 1.051 110 K CA 0.708 56.995 56.287 -0.001 0.000 0.970 110 K CB 0.274 32.432 32.500 -0.570 0.000 0.755 110 K HN 0.569 nan 8.250 nan 0.000 0.465 111 D N 0.586 121.045 120.400 0.099 0.000 2.505 111 D HA 0.158 4.798 4.640 0.000 0.000 0.250 111 D C -0.771 175.602 176.300 0.120 0.000 1.164 111 D CA -0.409 53.572 54.000 -0.031 0.000 0.870 111 D CB 1.074 41.857 40.800 -0.029 0.000 1.160 111 D HN 0.165 nan 8.370 nan 0.000 0.549 112 W N 0.794 122.147 121.300 0.088 0.000 3.118 112 W HA 0.606 5.266 4.660 0.000 0.000 0.328 112 W C -1.270 175.323 176.519 0.123 0.000 1.239 112 W CA -0.955 56.460 57.345 0.117 0.000 1.176 112 W CB 1.672 31.221 29.460 0.150 0.000 1.433 112 W HN 0.156 nan 8.180 nan 0.000 0.562 113 E N 2.174 122.701 120.200 0.545 0.000 2.265 113 E HA 0.379 4.729 4.350 0.000 0.000 0.262 113 E C -1.531 175.395 176.600 0.543 0.000 0.889 113 E CA -0.828 55.848 56.400 0.460 0.000 0.789 113 E CB 1.884 31.755 29.700 0.286 0.000 1.221 113 E HN 0.399 nan 8.360 nan 0.000 0.414 114 M N 4.593 124.497 119.600 0.507 0.000 2.113 114 M HA 0.274 4.754 4.480 0.000 0.000 0.352 114 M C -1.547 175.008 176.300 0.425 0.000 1.170 114 M CA -0.145 55.323 55.300 0.281 0.000 1.053 114 M CB 0.635 33.222 32.600 -0.023 0.000 1.601 114 M HN 0.470 nan 8.290 nan 0.000 0.459 115 H N 3.937 123.158 119.070 0.253 0.000 2.476 115 H HA 0.604 5.160 4.556 0.000 0.000 0.328 115 H C -1.127 174.387 175.328 0.311 0.000 1.073 115 H CA -1.053 55.192 56.048 0.329 0.000 1.229 115 H CB 1.270 31.322 29.762 0.484 0.000 1.432 115 H HN 0.434 nan 8.280 nan 0.000 0.477 116 V N 3.950 124.127 119.914 0.438 0.000 2.407 116 V HA 0.048 4.168 4.120 0.000 0.000 0.291 116 V C -0.164 176.267 176.094 0.561 0.000 1.018 116 V CA -0.665 61.862 62.300 0.378 0.000 0.842 116 V CB 1.383 33.329 31.823 0.205 0.000 0.996 116 V HN 0.807 nan 8.190 nan 0.000 0.426 117 H N 6.200 125.477 119.070 0.346 0.000 2.705 117 H HA 0.595 5.151 4.556 0.000 0.000 0.291 117 H C -1.010 174.343 175.328 0.042 0.000 1.085 117 H CA -0.664 55.423 56.048 0.064 0.000 1.357 117 H CB 0.653 30.467 29.762 0.087 0.000 1.419 117 H HN 0.632 nan 8.280 nan 0.000 0.462 118 F N 2.663 122.608 119.950 -0.008 0.000 2.620 118 F HA 0.581 5.108 4.527 0.000 0.000 0.320 118 F C -1.599 174.134 175.800 -0.112 0.000 1.069 118 F CA -1.432 56.501 58.000 -0.112 0.000 0.953 118 F CB 1.598 40.528 39.000 -0.117 0.000 1.322 118 F HN 0.277 nan 8.300 nan 0.000 0.479 119 K N 1.911 122.298 120.400 -0.021 0.000 2.565 119 K HA 0.652 4.972 4.320 0.000 0.000 0.249 119 K C -2.291 174.434 176.600 0.208 0.000 0.958 119 K CA -0.703 55.547 56.287 -0.063 0.000 0.806 119 K CB 2.364 34.745 32.500 -0.198 0.000 1.194 119 K HN 0.715 nan 8.250 nan 0.000 0.434 120 V N 5.060 125.133 119.914 0.266 0.000 2.357 120 V HA 0.454 4.574 4.120 0.000 0.000 0.284 120 V C -0.958 175.222 176.094 0.144 0.000 1.018 120 V CA -0.673 61.750 62.300 0.205 0.000 0.841 120 V CB 0.815 32.880 31.823 0.404 0.000 0.991 120 V HN 0.964 nan 8.190 nan 0.000 0.437 121 H N 2.016 120.995 119.070 -0.152 0.000 3.085 121 H HA 0.898 5.454 4.556 0.000 0.000 0.356 121 H C -0.376 174.857 175.328 -0.158 0.000 1.178 121 H CA -0.410 55.548 56.048 -0.149 0.000 1.214 121 H CB 2.097 31.772 29.762 -0.146 0.000 1.881 121 H HN 0.890 nan 8.280 nan 0.000 0.538 122 G N -0.325 108.402 108.800 -0.122 0.000 2.506 122 G HA2 0.376 4.336 3.960 0.000 0.000 0.292 122 G HA3 0.376 4.336 3.960 0.000 0.000 0.292 122 G C -0.017 174.851 174.900 -0.053 0.000 1.425 122 G CA -0.438 44.580 45.100 -0.137 0.000 0.788 122 G HN 1.005 nan 8.290 nan 0.000 0.490 123 T N -2.097 112.433 114.554 -0.040 0.000 3.069 123 T HA 0.396 4.746 4.350 0.000 0.000 0.252 123 T C 1.254 175.955 174.700 0.002 0.000 1.053 123 T CA 0.767 62.858 62.100 -0.014 0.000 0.964 123 T CB 0.321 69.179 68.868 -0.015 0.000 1.005 123 T HN 1.207 nan 8.240 nan 0.000 0.532 124 G N 1.798 110.607 108.800 0.014 0.000 2.272 124 G HA2 0.341 4.301 3.960 0.000 0.000 0.247 124 G HA3 0.341 4.301 3.960 0.000 0.000 0.247 124 G C -0.238 174.697 174.900 0.058 0.000 1.272 124 G CA -0.472 44.651 45.100 0.038 0.000 0.921 124 G HN 0.330 nan 8.290 nan 0.000 0.495 125 K N 1.936 122.358 120.400 0.036 0.000 2.219 125 K HA 0.266 4.586 4.320 0.000 0.000 0.258 125 K C 1.207 177.841 176.600 0.057 0.000 1.008 125 K CA -0.103 56.207 56.287 0.039 0.000 0.928 125 K CB 0.580 33.092 32.500 0.020 0.000 0.983 125 K HN 0.730 nan 8.250 nan 0.000 0.484 126 K N 0.192 120.627 120.400 0.059 0.000 1.751 126 K HA -0.292 4.028 4.320 0.000 0.000 0.134 126 K C 0.391 177.054 176.600 0.104 0.000 1.167 126 K CA 1.982 58.307 56.287 0.063 0.000 0.330 126 K CB -1.105 31.417 32.500 0.037 0.000 0.663 126 K HN 0.953 nan 8.250 nan 0.000 0.817 127 N N 1.879 120.612 118.700 0.056 0.000 2.275 127 N HA 0.128 4.868 4.740 0.000 0.000 0.236 127 N C 0.017 175.392 175.510 -0.225 0.000 1.154 127 N CA 0.057 53.089 53.050 -0.031 0.000 0.866 127 N CB 0.015 38.499 38.487 -0.005 0.000 1.093 127 N HN 0.337 nan 8.380 nan 0.000 0.515 128 L N 2.742 123.909 121.223 -0.092 0.000 2.423 128 L HA 0.238 4.578 4.340 0.000 0.000 0.249 128 L C 0.057 176.854 176.870 -0.122 0.000 1.276 128 L CA -0.176 54.576 54.840 -0.147 0.000 1.199 128 L CB -0.767 41.252 42.059 -0.067 0.000 1.407 128 L HN 0.361 nan 8.230 nan 0.000 0.410 129 H N -0.288 118.720 119.070 -0.104 0.000 2.990 129 H HA 0.873 5.429 4.556 0.000 0.000 0.336 129 H C -0.559 174.711 175.328 -0.097 0.000 1.306 129 H CA -0.751 55.252 56.048 -0.076 0.000 1.118 129 H CB 2.361 32.123 29.762 -0.001 0.000 1.856 129 H HN 0.236 nan 8.280 nan 0.000 0.538 130 G N -0.162 108.762 108.800 0.208 0.000 2.328 130 G HA2 0.156 4.116 3.960 0.000 0.000 0.295 130 G HA3 0.156 4.116 3.960 0.000 0.000 0.295 130 G C -1.158 173.947 174.900 0.341 0.000 1.413 130 G CA -0.362 44.880 45.100 0.237 0.000 0.817 130 G HN 0.504 nan 8.290 nan 0.000 0.546 131 D N -0.694 119.911 120.400 0.341 0.000 2.422 131 D HA 0.434 5.074 4.640 0.000 0.000 0.218 131 D C 1.282 177.914 176.300 0.554 0.000 1.047 131 D CA 1.571 55.772 54.000 0.335 0.000 0.885 131 D CB 1.465 42.358 40.800 0.155 0.000 1.035 131 D HN 1.358 nan 8.370 nan 0.000 0.502 132 G N 0.171 109.219 108.800 0.415 0.000 2.359 132 G HA2 0.126 4.086 3.960 0.000 0.000 0.303 132 G HA3 0.126 4.086 3.960 0.000 0.000 0.303 132 G C -1.620 173.173 174.900 -0.177 0.000 1.293 132 G CA -0.935 44.332 45.100 0.279 0.000 0.964 132 G HN 0.023 nan 8.290 nan 0.000 0.531 133 I N 0.711 121.100 120.570 -0.301 0.000 2.603 133 I HA 0.704 4.874 4.170 0.000 0.000 0.300 133 I C 0.537 176.287 176.117 -0.612 0.000 1.017 133 I CA -0.860 60.213 61.300 -0.380 0.000 1.098 133 I CB 2.095 39.901 38.000 -0.324 0.000 1.279 133 I HN 0.987 nan 8.210 nan 0.000 0.437 134 A N 6.704 129.240 122.820 -0.473 0.000 2.355 134 A HA 0.851 5.171 4.320 0.000 0.000 0.317 134 A C -1.060 176.054 177.584 -0.783 0.000 1.094 134 A CA -0.505 51.127 52.037 -0.676 0.000 0.764 134 A CB 1.006 19.656 19.000 -0.584 0.000 1.230 134 A HN 0.623 nan 8.150 nan 0.000 0.448 135 L N 0.913 121.616 121.223 -0.866 0.000 2.334 135 L HA 0.634 4.974 4.340 0.000 0.000 0.276 135 L C -1.118 175.337 176.870 -0.692 0.000 1.014 135 L CA -0.399 54.088 54.840 -0.588 0.000 0.815 135 L CB 1.619 43.479 42.059 -0.332 0.000 1.268 135 L HN 0.826 nan 8.230 nan 0.000 0.428 136 W N 1.689 122.924 121.300 -0.108 0.000 2.819 136 W HA 0.436 5.096 4.660 0.000 0.000 0.337 136 W C -1.070 175.539 176.519 0.150 0.000 1.077 136 W CA -0.552 56.767 57.345 -0.043 0.000 1.226 136 W CB 1.678 31.085 29.460 -0.088 0.000 1.419 136 W HN 0.232 nan 8.180 nan 0.000 0.502 137 Y N 3.713 124.160 120.300 0.245 0.000 2.488 137 Y HA 0.562 5.112 4.550 0.000 0.000 0.330 137 Y C -0.432 175.598 175.900 0.216 0.000 1.013 137 Y CA -0.652 57.466 58.100 0.031 0.000 1.304 137 Y CB 0.703 39.056 38.460 -0.178 0.000 1.098 137 Y HN 0.372 nan 8.280 nan 0.000 0.498 138 T N 1.470 115.931 114.554 -0.154 0.000 2.896 138 T HA 0.362 4.712 4.350 0.000 0.000 0.297 138 T C 0.688 174.821 174.700 -0.945 0.000 1.108 138 T CA -1.052 60.821 62.100 -0.378 0.000 1.004 138 T CB 2.237 71.090 68.868 -0.024 0.000 1.159 138 T HN 0.643 nan 8.240 nan 0.000 0.499 139 R N 0.329 119.967 120.500 -1.437 0.000 2.083 139 R HA -0.059 4.281 4.340 0.000 0.000 0.237 139 R C -0.364 175.693 176.300 -0.406 0.000 1.137 139 R CA 1.469 56.933 56.100 -1.061 0.000 0.951 139 R CB -0.255 29.613 30.300 -0.721 0.000 0.851 139 R HN 0.716 nan 8.270 nan 0.000 0.434 140 D N 0.628 120.772 120.400 -0.427 0.000 2.177 140 D HA 0.157 4.797 4.640 0.000 0.000 0.247 140 D C -0.470 175.290 176.300 -0.901 0.000 1.063 140 D CA -0.281 53.419 54.000 -0.500 0.000 0.867 140 D CB 1.640 42.202 40.800 -0.397 0.000 1.168 140 D HN 0.225 nan 8.370 nan 0.000 0.445 141 R N 0.123 119.926 120.500 -1.161 0.000 2.854 141 R HA 0.660 5.000 4.340 0.000 0.000 0.271 141 R C -0.006 175.455 176.300 -1.398 0.000 0.996 141 R CA -0.999 53.965 56.100 -1.894 0.000 0.961 141 R CB 0.697 30.064 30.300 -1.555 0.000 1.182 141 R HN 0.393 nan 8.270 nan 0.000 0.479 142 L N -0.563 119.675 121.223 -1.642 0.000 3.717 142 L HA -0.162 4.178 4.340 0.000 0.000 0.414 142 L C -1.026 175.592 176.870 -0.420 0.000 1.228 142 L CA 0.123 54.578 54.840 -0.642 0.000 0.918 142 L CB -1.435 40.398 42.059 -0.378 0.000 1.865 142 L HN 0.473 nan 8.230 nan 0.000 0.922 143 V N 0.322 119.966 119.914 -0.450 0.000 2.376 143 V HA 0.451 4.571 4.120 0.000 0.000 0.287 143 V C -1.563 174.452 176.094 -0.131 0.000 1.015 143 V CA -1.175 60.974 62.300 -0.253 0.000 0.834 143 V CB 1.660 33.322 31.823 -0.269 0.000 1.001 143 V HN -0.015 nan 8.190 nan 0.000 0.428 144 P HA 0.643 nan 4.420 nan 0.000 0.276 144 P C 0.117 177.425 177.300 0.013 0.000 1.261 144 P CA 0.178 63.291 63.100 0.021 0.000 0.800 144 P CB 1.742 33.464 31.700 0.036 0.000 1.066 145 G N -0.592 108.237 108.800 0.049 0.000 2.325 145 G HA2 0.278 4.238 3.960 0.000 0.000 0.295 145 G HA3 0.278 4.238 3.960 0.000 0.000 0.295 145 G C -2.765 172.187 174.900 0.087 0.000 1.274 145 G CA -0.554 44.581 45.100 0.058 0.000 0.857 145 G HN 0.235 nan 8.290 nan 0.000 0.499 146 P HA 0.169 nan 4.420 nan 0.000 0.245 146 P C 0.408 177.840 177.300 0.220 0.000 1.206 146 P CA 0.350 63.517 63.100 0.113 0.000 0.781 146 P CB 0.433 32.218 31.700 0.142 0.000 0.994 147 V N 2.014 122.068 119.914 0.232 0.000 2.267 147 V HA 0.184 4.304 4.120 0.000 0.000 0.254 147 V C 0.201 176.486 176.094 0.319 0.000 1.144 147 V CA -0.435 61.977 62.300 0.185 0.000 0.992 147 V CB -2.055 29.956 31.823 0.313 0.000 1.199 147 V HN 0.029 nan 8.190 nan 0.000 0.493 148 F N 3.254 123.282 119.950 0.129 0.000 3.048 148 F HA -0.223 4.304 4.527 0.000 0.000 0.269 148 F C 1.634 177.522 175.800 0.147 0.000 0.960 148 F CA 1.152 59.205 58.000 0.089 0.000 0.909 148 F CB -1.659 37.361 39.000 0.033 0.000 0.837 148 F HN 0.756 nan 8.300 nan 0.000 0.768 149 G N -1.330 107.602 108.800 0.221 0.000 2.195 149 G HA2 -0.176 3.784 3.960 0.000 0.000 0.246 149 G HA3 -0.176 3.784 3.960 0.000 0.000 0.246 149 G C 0.251 175.264 174.900 0.189 0.000 0.984 149 G CA 0.236 45.447 45.100 0.185 0.000 0.633 149 G HN 0.912 nan 8.290 nan 0.000 0.525 150 S N -0.160 115.674 115.700 0.223 0.000 2.689 150 S HA 0.656 5.126 4.470 0.000 0.000 0.306 150 S C 0.408 175.009 174.600 0.003 0.000 1.104 150 S CA 0.142 58.373 58.200 0.052 0.000 0.973 150 S CB 0.966 64.025 63.200 -0.236 0.000 1.121 150 S HN 0.855 nan 8.310 nan 0.000 0.523 151 K N 1.546 121.885 120.400 -0.102 0.000 2.414 151 K HA 0.161 4.481 4.320 0.000 0.000 0.272 151 K C -0.303 176.371 176.600 0.124 0.000 0.993 151 K CA -0.274 56.006 56.287 -0.011 0.000 0.964 151 K CB 0.280 32.742 32.500 -0.063 0.000 0.925 151 K HN 0.430 nan 8.250 nan 0.000 0.487 152 D N 1.208 121.732 120.400 0.206 0.000 2.411 152 D HA 0.076 4.716 4.640 0.000 0.000 0.251 152 D C -0.441 176.012 176.300 0.256 0.000 1.201 152 D CA -0.034 54.160 54.000 0.324 0.000 0.996 152 D CB 0.179 41.122 40.800 0.238 0.000 1.101 152 D HN 0.800 nan 8.370 nan 0.000 0.504 153 N N -0.595 118.196 118.700 0.152 0.000 2.735 153 N HA -0.252 4.488 4.740 0.000 0.000 0.248 153 N C -0.489 174.983 175.510 -0.063 0.000 1.083 153 N CA 0.557 53.580 53.050 -0.046 0.000 0.703 153 N CB -1.856 36.633 38.487 0.003 0.000 1.005 153 N HN 0.287 nan 8.380 nan 0.000 0.550 154 F N -0.891 119.080 119.950 0.035 0.000 2.403 154 F HA 0.442 4.969 4.527 0.000 0.000 0.320 154 F C 0.924 176.700 175.800 -0.039 0.000 1.176 154 F CA -0.724 57.295 58.000 0.032 0.000 1.206 154 F CB 0.636 39.670 39.000 0.057 0.000 1.235 154 F HN 0.029 nan 8.300 nan 0.000 0.565 155 H N 1.331 120.485 119.070 0.141 0.000 2.541 155 H HA 0.564 5.120 4.556 0.000 0.000 0.316 155 H C 0.509 175.954 175.328 0.194 0.000 1.043 155 H CA -0.018 56.089 56.048 0.098 0.000 1.232 155 H CB 0.798 30.561 29.762 0.002 0.000 1.406 155 H HN 1.084 nan 8.280 nan 0.000 0.469 156 G N 1.980 111.075 108.800 0.491 0.000 2.255 156 G HA2 -0.105 3.855 3.960 0.000 0.000 0.216 156 G HA3 -0.105 3.855 3.960 0.000 0.000 0.216 156 G C -1.842 173.394 174.900 0.561 0.000 1.307 156 G CA -0.874 44.580 45.100 0.590 0.000 1.162 156 G HN 0.486 nan 8.290 nan 0.000 0.494 157 L N 1.090 122.614 121.223 0.501 0.000 2.309 157 L HA 0.908 5.248 4.340 0.000 0.000 0.282 157 L C 0.417 177.388 176.870 0.167 0.000 1.036 157 L CA 0.143 55.184 54.840 0.336 0.000 0.806 157 L CB 1.217 43.438 42.059 0.270 0.000 1.220 157 L HN 1.840 nan 8.230 nan 0.000 0.429 158 A N 5.573 128.326 122.820 -0.112 0.000 2.355 158 A HA 0.820 5.140 4.320 0.000 0.000 0.317 158 A C -1.134 175.942 177.584 -0.847 0.000 1.094 158 A CA -0.438 51.105 52.037 -0.823 0.000 0.764 158 A CB 0.826 18.996 19.000 -1.382 0.000 1.230 158 A HN 0.602 nan 8.150 nan 0.000 0.448 159 I N 2.405 122.446 120.570 -0.882 0.000 2.382 159 I HA 0.402 4.572 4.170 0.000 0.000 0.286 159 I C -1.223 174.434 176.117 -0.767 0.000 1.002 159 I CA 0.034 60.947 61.300 -0.646 0.000 1.135 159 I CB 1.080 38.857 38.000 -0.372 0.000 1.288 159 I HN 0.436 nan 8.210 nan 0.000 0.448 160 F N 6.626 126.345 119.950 -0.386 0.000 2.410 160 F HA 0.463 4.991 4.527 0.000 0.000 0.349 160 F C -0.094 175.480 175.800 -0.377 0.000 1.117 160 F CA -0.930 56.763 58.000 -0.511 0.000 1.104 160 F CB 1.007 39.828 39.000 -0.298 0.000 1.122 160 F HN 0.154 nan 8.300 nan 0.000 0.483 161 L N 3.876 124.918 121.223 -0.303 0.000 2.417 161 L HA 0.275 4.615 4.340 0.000 0.000 0.258 161 L C -0.263 176.682 176.870 0.125 0.000 1.088 161 L CA -0.189 54.567 54.840 -0.140 0.000 0.975 161 L CB 0.041 41.767 42.059 -0.556 0.000 1.341 161 L HN 0.397 nan 8.230 nan 0.000 0.431 162 D N 0.494 121.093 120.400 0.332 0.000 2.280 162 D HA 0.189 4.829 4.640 0.000 0.000 0.243 162 D C 1.112 177.813 176.300 0.668 0.000 1.129 162 D CA -0.035 54.278 54.000 0.521 0.000 0.848 162 D CB 1.544 42.744 40.800 0.667 0.000 1.107 162 D HN 0.510 nan 8.370 nan 0.000 0.471 163 T N 0.956 115.870 114.554 0.600 0.000 3.040 163 T HA 0.100 4.450 4.350 0.000 0.000 0.250 163 T C 0.248 175.237 174.700 0.481 0.000 1.058 163 T CA -0.080 62.344 62.100 0.540 0.000 0.988 163 T CB -0.098 69.076 68.868 0.510 0.000 0.993 163 T HN 0.309 nan 8.240 nan 0.000 0.519 164 Y N 2.911 123.266 120.300 0.093 0.000 2.346 164 Y HA 0.491 5.041 4.550 0.000 0.000 0.332 164 Y C -2.901 172.595 175.900 -0.674 0.000 0.985 164 Y CA -3.128 54.822 58.100 -0.250 0.000 1.112 164 Y CB 2.238 40.626 38.460 -0.119 0.000 1.170 164 Y HN -0.082 nan 8.280 nan 0.000 0.447 165 P HA 0.136 nan 4.420 nan 0.000 0.274 165 P C -0.577 176.171 177.300 -0.919 0.000 1.291 165 P CA 0.348 62.560 63.100 -1.481 0.000 0.815 165 P CB 0.776 31.800 31.700 -1.126 0.000 0.897 166 N N 1.316 119.740 118.700 -0.459 0.000 2.331 166 N HA -0.110 4.630 4.740 0.000 0.000 0.180 166 N C 0.369 175.780 175.510 -0.166 0.000 1.019 166 N CA 1.163 54.098 53.050 -0.192 0.000 0.881 166 N CB -0.134 38.331 38.487 -0.036 0.000 0.972 166 N HN 0.430 nan 8.380 nan 0.000 0.435 167 D N -0.189 120.106 120.400 -0.176 0.000 2.460 167 D HA 0.148 4.788 4.640 0.000 0.000 0.232 167 D C -0.152 176.076 176.300 -0.119 0.000 1.079 167 D CA -0.310 53.626 54.000 -0.107 0.000 0.864 167 D CB 0.799 41.560 40.800 -0.066 0.000 1.048 167 D HN -0.028 nan 8.370 nan 0.000 0.523 168 E N 0.702 120.833 120.200 -0.115 0.000 2.358 168 E HA -0.042 4.308 4.350 0.000 0.000 0.195 168 E C 1.707 178.277 176.600 -0.050 0.000 1.010 168 E CA 0.828 57.167 56.400 -0.101 0.000 0.856 168 E CB -0.040 29.606 29.700 -0.090 0.000 0.795 168 E HN 0.539 nan 8.360 nan 0.000 0.504 169 T N -2.405 112.128 114.554 -0.035 0.000 3.129 169 T HA 0.097 4.447 4.350 0.000 0.000 0.251 169 T C 0.712 175.407 174.700 -0.009 0.000 1.117 169 T CA -0.063 62.028 62.100 -0.015 0.000 1.034 169 T CB -0.138 68.728 68.868 -0.003 0.000 0.968 169 T HN -0.078 nan 8.240 nan 0.000 0.526 170 T N 1.203 115.747 114.554 -0.017 0.000 2.919 170 T HA 0.395 4.745 4.350 0.000 0.000 0.282 170 T C 0.398 175.089 174.700 -0.015 0.000 1.020 170 T CA -0.875 61.212 62.100 -0.022 0.000 0.994 170 T CB 1.941 70.775 68.868 -0.057 0.000 1.180 170 T HN 0.135 nan 8.240 nan 0.000 0.566 171 E N -0.079 120.105 120.200 -0.027 0.000 2.465 171 E HA 0.079 4.429 4.350 0.000 0.000 0.191 171 E C 0.553 177.133 176.600 -0.033 0.000 1.053 171 E CA -0.231 56.158 56.400 -0.017 0.000 0.869 171 E CB 0.413 30.105 29.700 -0.013 0.000 0.977 171 E HN 0.270 nan 8.360 nan 0.000 0.483 172 R N 1.607 122.066 120.500 -0.069 0.000 2.522 172 R HA 0.065 4.405 4.340 0.000 0.000 0.284 172 R C -0.586 175.676 176.300 -0.063 0.000 1.032 172 R CA -0.026 55.970 56.100 -0.174 0.000 1.049 172 R CB 0.500 30.591 30.300 -0.348 0.000 0.956 172 R HN -0.150 nan 8.270 nan 0.000 0.422 173 V N 6.357 126.217 119.914 -0.091 0.000 2.439 173 V HA 0.348 4.468 4.120 0.000 0.000 0.282 173 V C -0.258 175.795 176.094 -0.067 0.000 1.039 173 V CA -0.309 62.003 62.300 0.021 0.000 0.913 173 V CB 0.932 32.780 31.823 0.041 0.000 0.983 173 V HN 0.567 nan 8.190 nan 0.000 0.460 174 F N 4.100 124.091 119.950 0.068 0.000 2.483 174 F HA 0.616 5.143 4.527 0.000 0.000 0.329 174 F C -1.826 173.997 175.800 0.039 0.000 1.064 174 F CA -2.432 55.625 58.000 0.096 0.000 0.986 174 F CB 1.002 40.051 39.000 0.082 0.000 1.218 174 F HN 0.324 nan 8.300 nan 0.000 0.484 175 P HA -0.002 nan 4.420 nan 0.000 0.267 175 P C -1.649 175.722 177.300 0.118 0.000 1.200 175 P CA 0.203 63.388 63.100 0.143 0.000 0.772 175 P CB 0.253 31.639 31.700 -0.524 0.000 0.855 176 Y N 2.119 122.424 120.300 0.009 0.000 2.361 176 Y HA 0.491 5.041 4.550 0.000 0.000 0.337 176 Y C -0.528 175.426 175.900 0.091 0.000 0.965 176 Y CA -0.755 57.264 58.100 -0.135 0.000 1.091 176 Y CB 1.024 39.135 38.460 -0.582 0.000 1.182 176 Y HN 0.198 nan 8.280 nan 0.000 0.450 177 I N 6.225 126.638 120.570 -0.261 0.000 2.315 177 I HA 0.382 4.553 4.170 0.000 0.000 0.291 177 I C -0.323 175.650 176.117 -0.240 0.000 1.006 177 I CA -0.261 60.951 61.300 -0.146 0.000 1.265 177 I CB 0.910 38.839 38.000 -0.118 0.000 1.387 177 I HN 0.657 nan 8.210 nan 0.000 0.475 178 S N 5.889 121.594 115.700 0.008 0.000 2.632 178 S HA 0.833 5.303 4.470 0.000 0.000 0.289 178 S C -0.597 174.007 174.600 0.006 0.000 1.115 178 S CA -0.771 57.482 58.200 0.088 0.000 0.889 178 S CB 2.174 65.589 63.200 0.358 0.000 1.116 178 S HN 0.425 nan 8.310 nan 0.000 0.486 179 V N -0.873 119.050 119.914 0.016 0.000 2.715 179 V HA 0.841 4.961 4.120 0.000 0.000 0.310 179 V C -0.569 175.552 176.094 0.044 0.000 1.054 179 V CA -0.836 61.430 62.300 -0.056 0.000 0.928 179 V CB 1.350 33.149 31.823 -0.041 0.000 1.007 179 V HN 1.132 nan 8.190 nan 0.000 0.437 180 M N 4.260 123.868 119.600 0.015 0.000 2.267 180 M HA 0.736 5.216 4.480 0.000 0.000 0.289 180 M C -2.098 174.328 176.300 0.211 0.000 1.043 180 M CA -0.450 54.961 55.300 0.184 0.000 0.928 180 M CB 2.165 35.009 32.600 0.407 0.000 1.613 180 M HN 0.639 nan 8.290 nan 0.000 0.450 181 V N 4.542 124.560 119.914 0.175 0.000 2.435 181 V HA 0.613 4.733 4.120 0.000 0.000 0.290 181 V C -0.580 175.570 176.094 0.092 0.000 1.030 181 V CA -0.609 61.796 62.300 0.175 0.000 0.881 181 V CB 1.837 33.737 31.823 0.128 0.000 0.983 181 V HN 0.876 nan 8.190 nan 0.000 0.445 182 N N 3.099 121.832 118.700 0.055 0.000 2.287 182 N HA 0.337 5.077 4.740 0.000 0.000 0.289 182 N C -0.228 175.188 175.510 -0.156 0.000 1.066 182 N CA -0.574 52.359 53.050 -0.195 0.000 0.841 182 N CB 1.976 40.010 38.487 -0.754 0.000 1.599 182 N HN 0.662 nan 8.380 nan 0.000 0.476 183 N N 2.099 120.673 118.700 -0.210 0.000 2.238 183 N HA 0.229 4.969 4.740 0.000 0.000 0.222 183 N C 0.899 176.073 175.510 -0.560 0.000 1.133 183 N CA 0.416 53.352 53.050 -0.191 0.000 0.854 183 N CB 0.199 38.663 38.487 -0.037 0.000 1.041 183 N HN 0.775 nan 8.380 nan 0.000 0.510 184 G N 0.055 108.397 108.800 -0.763 0.000 2.258 184 G HA2 -0.364 3.596 3.960 0.000 0.000 0.233 184 G HA3 -0.364 3.596 3.960 0.000 0.000 0.233 184 G C 1.058 175.767 174.900 -0.317 0.000 1.006 184 G CA 0.563 45.213 45.100 -0.749 0.000 0.620 184 G HN 0.723 nan 8.290 nan 0.000 0.511 185 S N -0.138 115.420 115.700 -0.236 0.000 2.489 185 S HA 0.451 4.921 4.470 0.000 0.000 0.228 185 S C 1.053 175.585 174.600 -0.113 0.000 0.995 185 S CA 0.428 58.550 58.200 -0.129 0.000 0.934 185 S CB 0.054 63.199 63.200 -0.092 0.000 0.771 185 S HN 0.573 nan 8.310 nan 0.000 0.522 186 L N 1.992 123.120 121.223 -0.158 0.000 2.307 186 L HA 0.524 4.864 4.340 0.000 0.000 0.282 186 L C 0.202 177.028 176.870 -0.074 0.000 1.051 186 L CA -0.538 54.239 54.840 -0.104 0.000 0.804 186 L CB 1.657 43.653 42.059 -0.104 0.000 1.197 186 L HN 0.128 nan 8.230 nan 0.000 0.431 187 S N 2.051 117.756 115.700 0.008 0.000 2.489 187 S HA 0.329 4.799 4.470 0.000 0.000 0.291 187 S C -0.788 173.895 174.600 0.139 0.000 1.151 187 S CA -0.482 57.766 58.200 0.078 0.000 1.082 187 S CB 0.597 63.836 63.200 0.065 0.000 1.019 187 S HN 0.370 nan 8.310 nan 0.000 0.492 188 Y N 3.831 124.189 120.300 0.096 0.000 2.402 188 Y HA 0.319 4.869 4.550 0.000 0.000 0.333 188 Y C 0.033 175.877 175.900 -0.093 0.000 1.076 188 Y CA -0.088 58.039 58.100 0.045 0.000 1.299 188 Y CB 0.640 39.148 38.460 0.078 0.000 1.197 188 Y HN 0.612 nan 8.280 nan 0.000 0.517 189 D N 4.682 124.711 120.400 -0.618 0.000 2.427 189 D HA 0.139 4.779 4.640 0.000 0.000 0.226 189 D C 0.338 176.281 176.300 -0.595 0.000 1.076 189 D CA -0.168 53.597 54.000 -0.392 0.000 0.849 189 D CB 0.379 41.080 40.800 -0.166 0.000 1.052 189 D HN 0.799 nan 8.370 nan 0.000 0.515 190 H N 0.918 119.845 119.070 -0.238 0.000 2.387 190 H HA -0.121 4.435 4.556 0.000 0.000 0.299 190 H C 2.106 177.368 175.328 -0.108 0.000 1.090 190 H CA 1.874 57.854 56.048 -0.113 0.000 1.332 190 H CB 0.234 29.999 29.762 0.004 0.000 1.386 190 H HN 0.403 nan 8.280 nan 0.000 0.516 191 S N 0.037 115.760 115.700 0.038 0.000 2.474 191 S HA -0.062 4.408 4.470 0.000 0.000 0.235 191 S C 1.396 175.978 174.600 -0.030 0.000 0.997 191 S CA 0.829 59.036 58.200 0.011 0.000 0.949 191 S CB 0.137 63.349 63.200 0.020 0.000 0.766 191 S HN 0.195 nan 8.310 nan 0.000 0.517 192 K N 0.976 121.330 120.400 -0.077 0.000 2.438 192 K HA 0.195 4.515 4.320 0.000 0.000 0.205 192 K C -0.460 176.047 176.600 -0.157 0.000 1.033 192 K CA 0.046 56.269 56.287 -0.107 0.000 1.089 192 K CB -0.027 32.422 32.500 -0.085 0.000 0.857 192 K HN 0.279 nan 8.250 nan 0.000 0.522 193 D N 1.110 121.440 120.400 -0.116 0.000 2.737 193 D HA -0.187 4.453 4.640 0.000 0.000 0.233 193 D C 0.740 176.960 176.300 -0.135 0.000 1.155 193 D CA 1.316 55.306 54.000 -0.017 0.000 0.667 193 D CB -1.254 39.661 40.800 0.192 0.000 1.060 193 D HN 0.526 nan 8.370 nan 0.000 0.427 194 G N 0.367 108.864 108.800 -0.506 0.000 2.187 194 G HA2 -0.460 3.501 3.960 0.000 0.000 0.261 194 G HA3 -0.460 3.501 3.960 0.000 0.000 0.261 194 G C 1.075 175.857 174.900 -0.198 0.000 1.000 194 G CA 0.935 45.718 45.100 -0.528 0.000 0.718 194 G HN 0.554 nan 8.290 nan 0.000 0.519 195 R N -0.920 119.389 120.500 -0.318 0.000 2.117 195 R HA -0.121 4.219 4.340 0.000 0.000 0.243 195 R C 2.062 178.064 176.300 -0.496 0.000 1.143 195 R CA 2.141 57.941 56.100 -0.500 0.000 0.968 195 R CB -0.256 29.547 30.300 -0.828 0.000 0.863 195 R HN 0.687 nan 8.270 nan 0.000 0.444 196 W N -0.757 120.530 121.300 -0.023 0.000 2.905 196 W HA 0.012 4.672 4.660 0.000 0.000 0.251 196 W C 1.772 178.293 176.519 0.004 0.000 1.305 196 W CA 0.708 58.046 57.345 -0.013 0.000 1.465 196 W CB 0.368 29.810 29.460 -0.030 0.000 1.122 196 W HN 0.162 nan 8.180 nan 0.000 0.659 197 T N -2.618 112.039 114.554 0.172 0.000 3.023 197 T HA 0.047 4.397 4.350 0.000 0.000 0.253 197 T C 0.597 175.408 174.700 0.185 0.000 1.038 197 T CA -0.338 61.860 62.100 0.163 0.000 0.962 197 T CB -0.278 68.689 68.868 0.165 0.000 1.018 197 T HN 0.181 nan 8.240 nan 0.000 0.521 198 E N 1.143 121.449 120.200 0.177 0.000 2.390 198 E HA 0.307 4.657 4.350 0.000 0.000 0.261 198 E C 0.318 177.002 176.600 0.140 0.000 1.076 198 E CA -0.642 55.871 56.400 0.189 0.000 0.905 198 E CB 0.962 30.782 29.700 0.200 0.000 0.984 198 E HN 0.253 nan 8.360 nan 0.000 0.427 199 L N 0.724 122.025 121.223 0.129 0.000 2.425 199 L HA 0.391 4.731 4.340 0.000 0.000 0.215 199 L C 0.653 177.582 176.870 0.099 0.000 1.065 199 L CA 0.541 55.445 54.840 0.107 0.000 0.842 199 L CB 0.290 42.406 42.059 0.095 0.000 1.033 199 L HN 0.765 nan 8.230 nan 0.000 0.474 200 A N -0.910 121.970 122.820 0.099 0.000 2.583 200 A HA 0.697 5.017 4.320 0.000 0.000 0.292 200 A C -0.911 176.722 177.584 0.081 0.000 1.045 200 A CA 0.137 52.223 52.037 0.082 0.000 0.672 200 A CB 0.856 19.884 19.000 0.048 0.000 1.283 200 A HN 0.072 nan 8.150 nan 0.000 0.419 201 G N -1.457 107.372 108.800 0.049 0.000 2.559 201 G HA2 0.774 4.735 3.960 0.000 0.000 0.291 201 G HA3 0.774 4.735 3.960 0.000 0.000 0.291 201 G C -0.720 173.970 174.900 -0.349 0.000 1.424 201 G CA 0.260 45.264 45.100 -0.161 0.000 0.786 201 G HN 2.576 nan 8.290 nan 0.000 0.485 202 c N -1.425 116.694 118.600 -0.802 0.000 3.170 202 c HA 0.866 5.436 4.570 0.000 0.000 0.319 202 c C 0.231 173.902 174.090 -0.699 0.000 1.260 202 c CA -0.612 55.403 56.329 -0.524 0.000 1.374 202 c CB 1.045 43.427 42.510 -0.213 0.000 1.739 202 c HN 0.939 nan 8.230 nan 0.000 0.479 203 T N 2.363 116.776 114.554 -0.236 0.000 2.907 203 T HA 0.603 4.953 4.350 0.000 0.000 0.298 203 T C 0.178 174.857 174.700 -0.036 0.000 1.017 203 T CA 0.566 62.625 62.100 -0.069 0.000 1.118 203 T CB 0.891 69.788 68.868 0.049 0.000 0.948 203 T HN 1.616 nan 8.240 nan 0.000 0.531 204 A N 2.286 125.116 122.820 0.017 0.000 2.437 204 A HA 0.506 4.826 4.320 0.000 0.000 0.293 204 A C -0.856 176.757 177.584 0.049 0.000 1.038 204 A CA -0.814 51.288 52.037 0.108 0.000 0.708 204 A CB 1.273 20.429 19.000 0.260 0.000 1.251 204 A HN 0.676 nan 8.150 nan 0.000 0.409 205 D N 2.500 122.936 120.400 0.061 0.000 2.522 205 D HA 0.366 5.007 4.640 0.000 0.000 0.218 205 D C 0.388 176.725 176.300 0.062 0.000 1.149 205 D CA -0.237 53.756 54.000 -0.012 0.000 0.981 205 D CB -0.443 40.369 40.800 0.020 0.000 1.041 205 D HN 0.428 nan 8.370 nan 0.000 0.518 206 F N 0.290 120.306 119.950 0.110 0.000 2.724 206 F HA 0.428 4.955 4.527 0.000 0.000 0.306 206 F C 0.727 176.560 175.800 0.055 0.000 1.100 206 F CA -0.857 57.216 58.000 0.122 0.000 1.255 206 F CB 0.043 39.245 39.000 0.337 0.000 1.072 206 F HN -0.187 nan 8.300 nan 0.000 0.589 207 R N 2.102 122.567 120.500 -0.059 0.000 2.490 207 R HA 0.107 4.447 4.340 0.000 0.000 0.280 207 R C -0.081 176.184 176.300 -0.058 0.000 1.077 207 R CA -0.197 55.883 56.100 -0.033 0.000 1.065 207 R CB 0.069 30.229 30.300 -0.234 0.000 1.003 207 R HN 0.181 nan 8.270 nan 0.000 0.470 208 N N 1.736 120.411 118.700 -0.041 0.000 2.725 208 N HA -0.174 4.566 4.740 0.000 0.000 0.251 208 N C -1.010 174.428 175.510 -0.120 0.000 1.031 208 N CA 1.027 54.038 53.050 -0.065 0.000 0.720 208 N CB -0.528 37.923 38.487 -0.060 0.000 0.930 208 N HN 0.397 nan 8.380 nan 0.000 0.543 209 R N 0.305 120.694 120.500 -0.185 0.000 2.457 209 R HA 0.222 4.562 4.340 0.000 0.000 0.284 209 R C 0.809 176.867 176.300 -0.403 0.000 1.024 209 R CA -0.512 55.384 56.100 -0.341 0.000 1.025 209 R CB 0.526 30.551 30.300 -0.459 0.000 1.063 209 R HN 0.032 nan 8.270 nan 0.000 0.493 210 D N 1.628 121.762 120.400 -0.445 0.000 2.324 210 D HA 0.006 4.646 4.640 0.000 0.000 0.235 210 D C 0.284 176.496 176.300 -0.146 0.000 1.095 210 D CA 0.792 54.661 54.000 -0.219 0.000 0.871 210 D CB 0.171 40.938 40.800 -0.056 0.000 0.906 210 D HN 0.514 nan 8.370 nan 0.000 0.522 211 H N -2.334 116.691 119.070 -0.076 0.000 2.981 211 H HA 0.226 4.782 4.556 0.000 0.000 0.327 211 H C -0.974 174.277 175.328 -0.129 0.000 1.342 211 H CA -0.857 55.145 56.048 -0.077 0.000 1.123 211 H CB 0.408 30.139 29.762 -0.051 0.000 1.851 211 H HN -0.323 nan 8.280 nan 0.000 0.531 212 D N 2.217 122.635 120.400 0.030 0.000 2.488 212 D HA 0.141 4.781 4.640 0.000 0.000 0.238 212 D C 0.369 176.443 176.300 -0.377 0.000 1.138 212 D CA 0.749 54.597 54.000 -0.253 0.000 0.873 212 D CB 0.900 41.446 40.800 -0.423 0.000 1.183 212 D HN 0.575 nan 8.370 nan 0.000 0.458 213 T N -0.500 113.642 114.554 -0.687 0.000 2.807 213 T HA 0.697 5.048 4.350 0.000 0.000 0.279 213 T C -0.437 173.699 174.700 -0.940 0.000 0.993 213 T CA -0.850 60.864 62.100 -0.643 0.000 0.970 213 T CB 0.578 69.022 68.868 -0.706 0.000 0.950 213 T HN 0.124 nan 8.240 nan 0.000 0.441 214 F N 1.326 121.219 119.950 -0.095 0.000 2.593 214 F HA 0.788 5.315 4.527 0.000 0.000 0.320 214 F C -0.410 175.690 175.800 0.500 0.000 1.060 214 F CA -1.421 56.695 58.000 0.193 0.000 0.940 214 F CB 2.121 41.186 39.000 0.109 0.000 1.268 214 F HN 0.652 nan 8.300 nan 0.000 0.475 215 L N 1.542 123.205 121.223 0.734 0.000 2.409 215 L HA 0.967 5.308 4.340 0.000 0.000 0.262 215 L C -1.550 175.408 176.870 0.147 0.000 0.992 215 L CA -0.579 54.512 54.840 0.417 0.000 0.817 215 L CB 1.968 44.133 42.059 0.175 0.000 1.350 215 L HN 0.783 nan 8.230 nan 0.000 0.411 216 A N 4.004 126.626 122.820 -0.330 0.000 2.356 216 A HA 0.774 5.094 4.320 0.000 0.000 0.310 216 A C -1.523 175.868 177.584 -0.322 0.000 1.075 216 A CA -0.501 51.181 52.037 -0.593 0.000 0.746 216 A CB 1.872 19.876 19.000 -1.660 0.000 1.221 216 A HN 0.446 nan 8.150 nan 0.000 0.443 217 V N 2.855 122.723 119.914 -0.076 0.000 2.378 217 V HA 0.535 4.655 4.120 0.000 0.000 0.288 217 V C 0.185 176.336 176.094 0.094 0.000 1.016 217 V CA -0.533 61.785 62.300 0.029 0.000 0.840 217 V CB 1.347 33.279 31.823 0.180 0.000 0.994 217 V HN 0.925 nan 8.190 nan 0.000 0.431 218 R N 3.572 124.034 120.500 -0.062 0.000 2.445 218 R HA 0.578 4.918 4.340 0.000 0.000 0.308 218 R C -2.031 174.109 176.300 -0.268 0.000 0.961 218 R CA -0.619 55.400 56.100 -0.135 0.000 0.862 218 R CB 1.570 31.781 30.300 -0.149 0.000 1.144 218 R HN 0.680 nan 8.270 nan 0.000 0.447 219 Y N 2.157 122.005 120.300 -0.754 0.000 2.361 219 Y HA 0.433 4.983 4.550 0.000 0.000 0.328 219 Y C -1.500 174.005 175.900 -0.658 0.000 1.044 219 Y CA -0.310 57.268 58.100 -0.870 0.000 1.085 219 Y CB 2.016 39.583 38.460 -1.488 0.000 1.194 219 Y HN 0.606 nan 8.280 nan 0.000 0.438 220 S N 5.703 120.832 115.700 -0.951 0.000 2.560 220 S HA 0.437 4.907 4.470 0.000 0.000 0.283 220 S C -1.209 173.082 174.600 -0.515 0.000 1.141 220 S CA -0.841 56.972 58.200 -0.644 0.000 0.902 220 S CB 0.734 63.724 63.200 -0.351 0.000 1.104 220 S HN 0.820 nan 8.310 nan 0.000 0.454 221 R N 2.777 123.082 120.500 -0.324 0.000 3.184 221 R HA -0.225 4.115 4.340 0.000 0.000 0.242 221 R C 1.170 177.366 176.300 -0.173 0.000 0.907 221 R CA 0.921 56.935 56.100 -0.142 0.000 0.618 221 R CB -2.260 27.964 30.300 -0.127 0.000 1.016 221 R HN 1.727 nan 8.270 nan 0.000 0.469 222 G N -0.206 108.437 108.800 -0.262 0.000 2.184 222 G HA2 -0.412 3.548 3.960 0.000 0.000 0.264 222 G HA3 -0.412 3.548 3.960 0.000 0.000 0.264 222 G C 0.181 175.057 174.900 -0.040 0.000 0.975 222 G CA 0.572 45.628 45.100 -0.074 0.000 0.642 222 G HN 0.525 nan 8.290 nan 0.000 0.536 223 R N -0.084 120.313 120.500 -0.171 0.000 2.229 223 R HA 0.621 4.961 4.340 0.000 0.000 0.328 223 R C -0.919 175.358 176.300 -0.039 0.000 1.009 223 R CA -0.824 55.224 56.100 -0.087 0.000 0.864 223 R CB 0.622 30.850 30.300 -0.121 0.000 1.085 223 R HN 0.215 nan 8.270 nan 0.000 0.453 224 L N 3.816 125.073 121.223 0.056 0.000 2.305 224 L HA 0.438 4.778 4.340 0.000 0.000 0.284 224 L C -1.167 175.696 176.870 -0.012 0.000 1.013 224 L CA 0.138 55.019 54.840 0.069 0.000 0.819 224 L CB 2.105 44.226 42.059 0.103 0.000 1.227 224 L HN 0.567 nan 8.230 nan 0.000 0.417 225 T N 4.491 119.011 114.554 -0.057 0.000 2.812 225 T HA 0.602 4.952 4.350 0.000 0.000 0.282 225 T C -0.783 173.850 174.700 -0.112 0.000 0.990 225 T CA -0.438 61.610 62.100 -0.087 0.000 0.960 225 T CB 1.547 70.344 68.868 -0.118 0.000 0.948 225 T HN 0.284 nan 8.240 nan 0.000 0.438 226 V N 5.244 125.095 119.914 -0.105 0.000 2.417 226 V HA 0.586 4.706 4.120 0.000 0.000 0.291 226 V C -0.122 175.891 176.094 -0.135 0.000 1.024 226 V CA -0.638 61.584 62.300 -0.129 0.000 0.861 226 V CB 1.321 33.081 31.823 -0.104 0.000 0.985 226 V HN 0.835 nan 8.190 nan 0.000 0.436 227 M N 3.591 123.070 119.600 -0.203 0.000 2.690 227 M HA 0.652 5.132 4.480 0.000 0.000 0.302 227 M C -0.267 176.074 176.300 0.068 0.000 1.234 227 M CA -0.527 54.714 55.300 -0.099 0.000 0.853 227 M CB 2.785 35.284 32.600 -0.167 0.000 1.748 227 M HN 0.709 nan 8.290 nan 0.000 0.469 228 T N -2.567 112.163 114.554 0.294 0.000 2.924 228 T HA 0.597 4.947 4.350 0.000 0.000 0.291 228 T C -1.310 173.686 174.700 0.494 0.000 1.045 228 T CA -0.685 61.665 62.100 0.417 0.000 1.015 228 T CB 2.264 71.299 68.868 0.279 0.000 1.103 228 T HN 0.641 nan 8.240 nan 0.000 0.496 229 D N 1.573 122.215 120.400 0.404 0.000 2.330 229 D HA 0.345 4.985 4.640 0.000 0.000 0.249 229 D C 0.052 176.471 176.300 0.197 0.000 1.306 229 D CA -0.588 53.501 54.000 0.148 0.000 0.956 229 D CB 0.377 41.027 40.800 -0.249 0.000 1.261 229 D HN 0.588 nan 8.370 nan 0.000 0.544 230 L N 1.613 122.936 121.223 0.166 0.000 3.086 230 L HA 0.325 4.665 4.340 0.000 0.000 0.274 230 L C 1.018 178.039 176.870 0.251 0.000 1.184 230 L CA -0.117 54.836 54.840 0.188 0.000 1.002 230 L CB 0.814 42.998 42.059 0.208 0.000 1.383 230 L HN 0.078 nan 8.230 nan 0.000 0.582 231 E N 0.106 120.384 120.200 0.130 0.000 2.558 231 E HA 0.047 4.397 4.350 0.000 0.000 0.205 231 E C -0.333 176.132 176.600 -0.226 0.000 1.006 231 E CA 0.045 56.478 56.400 0.055 0.000 0.961 231 E CB 0.432 30.149 29.700 0.029 0.000 1.044 231 E HN 0.142 nan 8.360 nan 0.000 0.465 232 D N 1.210 121.382 120.400 -0.381 0.000 2.911 232 D HA -0.196 4.444 4.640 0.000 0.000 0.227 232 D C 0.331 176.477 176.300 -0.257 0.000 1.164 232 D CA 0.952 54.660 54.000 -0.487 0.000 0.782 232 D CB -0.816 39.428 40.800 -0.928 0.000 1.094 232 D HN 0.145 nan 8.370 nan 0.000 0.425 233 K N 0.126 120.417 120.400 -0.183 0.000 2.372 233 K HA 0.128 4.448 4.320 0.000 0.000 0.200 233 K C 0.425 176.922 176.600 -0.172 0.000 1.022 233 K CA 0.117 56.316 56.287 -0.147 0.000 1.125 233 K CB 0.175 32.613 32.500 -0.105 0.000 0.855 233 K HN 0.212 nan 8.250 nan 0.000 0.524 234 N N 2.589 121.159 118.700 -0.218 0.000 2.716 234 N HA -0.227 4.513 4.740 0.000 0.000 0.250 234 N C -0.796 174.503 175.510 -0.352 0.000 1.033 234 N CA 1.531 54.403 53.050 -0.298 0.000 0.727 234 N CB -1.550 36.798 38.487 -0.233 0.000 0.950 234 N HN 0.657 nan 8.380 nan 0.000 0.541 235 E N -1.562 118.414 120.200 -0.373 0.000 2.392 235 E HA 0.437 4.787 4.350 0.000 0.000 0.279 235 E C -1.320 175.089 176.600 -0.319 0.000 0.964 235 E CA -0.983 55.210 56.400 -0.346 0.000 0.777 235 E CB 0.867 30.474 29.700 -0.155 0.000 1.249 235 E HN 0.162 nan 8.360 nan 0.000 0.449 236 W N 2.076 123.346 121.300 -0.050 0.000 2.315 236 W HA 0.356 5.016 4.660 0.000 0.000 0.316 236 W C 0.404 176.911 176.519 -0.021 0.000 1.211 236 W CA -0.601 56.721 57.345 -0.040 0.000 1.201 236 W CB 1.258 30.683 29.460 -0.058 0.000 1.184 236 W HN 0.361 nan 8.180 nan 0.000 0.544 237 K N 3.381 123.954 120.400 0.288 0.000 2.292 237 K HA 0.230 4.550 4.320 0.000 0.000 0.257 237 K C -0.002 176.672 176.600 0.123 0.000 0.940 237 K CA -0.635 55.747 56.287 0.159 0.000 0.811 237 K CB 0.695 33.269 32.500 0.123 0.000 1.120 237 K HN 0.525 nan 8.250 nan 0.000 0.428 238 N N 2.716 121.459 118.700 0.072 0.000 2.293 238 N HA -0.149 4.591 4.740 0.000 0.000 0.253 238 N C 0.058 175.580 175.510 0.019 0.000 1.248 238 N CA 0.063 53.132 53.050 0.032 0.000 0.845 238 N CB 0.567 39.066 38.487 0.020 0.000 1.073 238 N HN 0.605 nan 8.380 nan 0.000 0.464 239 c N 3.194 121.788 118.600 -0.011 0.000 2.958 239 c HA 0.418 4.988 4.570 0.000 0.000 0.402 239 c C -0.403 173.655 174.090 -0.054 0.000 1.718 239 c CA -0.037 56.269 56.329 -0.039 0.000 2.267 239 c CB -0.018 42.465 42.510 -0.046 0.000 2.382 239 c HN 0.670 nan 8.230 nan 0.000 0.598 240 I N 1.964 122.501 120.570 -0.055 0.000 2.582 240 I HA 0.486 4.656 4.170 0.000 0.000 0.292 240 I C -1.812 174.282 176.117 -0.039 0.000 1.066 240 I CA 0.043 61.316 61.300 -0.045 0.000 1.053 240 I CB 1.900 39.868 38.000 -0.054 0.000 1.241 240 I HN 0.289 nan 8.210 nan 0.000 0.421 241 D N 6.912 127.300 120.400 -0.021 0.000 2.318 241 D HA 0.411 5.051 4.640 0.000 0.000 0.233 241 D C -1.252 175.048 176.300 -0.001 0.000 1.348 241 D CA -0.185 53.803 54.000 -0.020 0.000 0.983 241 D CB 0.938 41.722 40.800 -0.025 0.000 1.416 241 D HN 0.446 nan 8.370 nan 0.000 0.558 242 I N -0.399 120.177 120.570 0.010 0.000 2.846 242 I HA 0.825 4.995 4.170 0.000 0.000 0.307 242 I C 0.034 176.170 176.117 0.031 0.000 1.053 242 I CA -0.764 60.553 61.300 0.028 0.000 1.050 242 I CB 2.266 40.295 38.000 0.048 0.000 1.239 242 I HN 0.182 nan 8.210 nan 0.000 0.439 243 T N -1.087 113.489 114.554 0.036 0.000 2.940 243 T HA 0.677 5.027 4.350 0.000 0.000 0.288 243 T C 0.706 175.439 174.700 0.055 0.000 1.045 243 T CA -0.298 61.821 62.100 0.031 0.000 1.018 243 T CB 1.190 70.064 68.868 0.010 0.000 1.151 243 T HN 1.793 nan 8.240 nan 0.000 0.529 244 G N -0.111 108.720 108.800 0.051 0.000 2.176 244 G HA2 -0.176 3.784 3.960 0.000 0.000 0.252 244 G HA3 -0.176 3.784 3.960 0.000 0.000 0.252 244 G C -0.058 174.905 174.900 0.105 0.000 1.024 244 G CA -0.030 45.110 45.100 0.065 0.000 0.755 244 G HN 1.116 nan 8.290 nan 0.000 0.507 245 V N 0.593 120.593 119.914 0.143 0.000 2.432 245 V HA 0.477 4.597 4.120 0.000 0.000 0.271 245 V C 0.884 177.131 176.094 0.255 0.000 1.046 245 V CA -0.243 62.175 62.300 0.197 0.000 0.945 245 V CB 1.135 33.105 31.823 0.245 0.000 0.992 245 V HN 0.390 nan 8.190 nan 0.000 0.471 246 R N 4.890 125.499 120.500 0.182 0.000 2.343 246 R HA 0.673 5.013 4.340 0.000 0.000 0.320 246 R C -1.509 174.878 176.300 0.145 0.000 0.956 246 R CA -0.763 55.440 56.100 0.171 0.000 0.836 246 R CB 1.466 31.814 30.300 0.080 0.000 1.151 246 R HN 0.384 nan 8.270 nan 0.000 0.450 247 L N 5.082 126.418 121.223 0.188 0.000 2.436 247 L HA 0.512 4.852 4.340 0.000 0.000 0.268 247 L C -2.241 174.706 176.870 0.130 0.000 0.974 247 L CA -2.513 52.389 54.840 0.102 0.000 0.826 247 L CB 1.931 43.944 42.059 -0.078 0.000 1.291 247 L HN 0.468 nan 8.230 nan 0.000 0.406 248 P HA 0.280 nan 4.420 nan 0.000 0.274 248 P C -0.449 176.835 177.300 -0.028 0.000 1.256 248 P CA -0.289 62.748 63.100 -0.105 0.000 0.795 248 P CB 0.451 31.947 31.700 -0.340 0.000 1.038 249 T N -4.452 110.160 114.554 0.096 0.000 2.816 249 T HA 0.465 4.816 4.350 0.000 0.000 0.282 249 T C 1.126 175.658 174.700 -0.280 0.000 0.993 249 T CA 0.227 62.357 62.100 0.051 0.000 0.994 249 T CB -0.029 68.974 68.868 0.224 0.000 1.025 249 T HN 0.817 nan 8.240 nan 0.000 0.529 250 G N -0.457 107.905 108.800 -0.730 0.000 2.143 250 G HA2 -0.195 3.765 3.960 0.000 0.000 0.249 250 G HA3 -0.195 3.765 3.960 0.000 0.000 0.249 250 G C -0.121 174.379 174.900 -0.668 0.000 0.981 250 G CA 0.068 44.503 45.100 -1.107 0.000 0.665 250 G HN 0.715 nan 8.290 nan 0.000 0.528 251 Y N -0.530 119.246 120.300 -0.873 0.000 2.340 251 Y HA 0.674 5.224 4.550 0.000 0.000 0.327 251 Y C 0.747 175.999 175.900 -1.080 0.000 1.321 251 Y CA -1.950 55.512 58.100 -1.063 0.000 1.433 251 Y CB 0.430 37.944 38.460 -1.577 0.000 1.373 251 Y HN 0.145 nan 8.280 nan 0.000 0.538 252 Y N 0.062 120.076 120.300 -0.477 0.000 2.360 252 Y HA 0.366 4.916 4.550 0.000 0.000 0.337 252 Y C -0.642 175.201 175.900 -0.096 0.000 1.039 252 Y CA -0.940 57.028 58.100 -0.220 0.000 1.109 252 Y CB 0.628 39.063 38.460 -0.042 0.000 1.201 252 Y HN 0.231 nan 8.280 nan 0.000 0.458 253 F N 1.492 121.597 119.950 0.258 0.000 2.429 253 F HA 0.570 5.097 4.527 0.000 0.000 0.348 253 F C 0.888 176.852 175.800 0.273 0.000 1.109 253 F CA -0.000 58.156 58.000 0.260 0.000 1.232 253 F CB 0.842 39.942 39.000 0.167 0.000 1.157 253 F HN 0.567 nan 8.300 nan 0.000 0.564 254 G N 0.213 109.141 108.800 0.214 0.000 2.708 254 G HA2 0.783 4.743 3.960 0.000 0.000 0.289 254 G HA3 0.783 4.743 3.960 0.000 0.000 0.289 254 G C -2.191 172.595 174.900 -0.191 0.000 1.416 254 G CA -0.683 44.163 45.100 -0.423 0.000 0.829 254 G HN 0.858 nan 8.290 nan 0.000 0.480 255 A N -0.436 122.211 122.820 -0.288 0.000 2.515 255 A HA 0.954 5.274 4.320 0.000 0.000 0.298 255 A C -0.226 177.305 177.584 -0.089 0.000 1.059 255 A CA 0.153 52.110 52.037 -0.135 0.000 0.698 255 A CB 1.714 20.631 19.000 -0.137 0.000 1.289 255 A HN 2.233 nan 8.150 nan 0.000 0.404 256 S N -0.043 115.685 115.700 0.048 0.000 2.596 256 S HA 0.968 5.438 4.470 0.000 0.000 0.270 256 S C -0.602 174.044 174.600 0.077 0.000 1.155 256 S CA -0.107 58.170 58.200 0.129 0.000 0.827 256 S CB 1.567 64.970 63.200 0.338 0.000 1.130 256 S HN 2.542 nan 8.310 nan 0.000 0.467 257 A N -0.087 122.775 122.820 0.070 0.000 2.606 257 A HA 0.978 5.298 4.320 0.000 0.000 0.293 257 A C -0.218 177.370 177.584 0.007 0.000 1.082 257 A CA -0.415 51.588 52.037 -0.057 0.000 0.685 257 A CB 1.179 20.028 19.000 -0.251 0.000 1.284 257 A HN 1.937 nan 8.150 nan 0.000 0.408 258 G N -0.355 108.427 108.800 -0.031 0.000 2.612 258 G HA2 0.774 4.734 3.960 0.000 0.000 0.298 258 G HA3 0.774 4.734 3.960 0.000 0.000 0.298 258 G C -0.575 174.346 174.900 0.034 0.000 1.336 258 G CA 0.136 45.248 45.100 0.021 0.000 0.953 258 G HN 1.538 nan 8.290 nan 0.000 0.482 259 T N -1.721 112.870 114.554 0.062 0.000 2.916 259 T HA 0.843 5.193 4.350 0.000 0.000 0.292 259 T C 0.518 175.220 174.700 0.003 0.000 1.055 259 T CA 0.131 62.276 62.100 0.074 0.000 1.009 259 T CB 2.102 71.028 68.868 0.097 0.000 1.118 259 T HN 1.170 nan 8.240 nan 0.000 0.497 260 G N 0.292 109.075 108.800 -0.029 0.000 3.364 260 G HA2 0.369 4.329 3.960 0.000 0.000 0.191 260 G HA3 0.369 4.329 3.960 0.000 0.000 0.191 260 G C 0.063 174.922 174.900 -0.068 0.000 1.352 260 G CA -0.326 44.737 45.100 -0.061 0.000 0.758 260 G HN 0.630 nan 8.290 nan 0.000 0.730 261 D N 0.292 120.636 120.400 -0.094 0.000 2.269 261 D HA 0.059 4.699 4.640 0.000 0.000 0.208 261 D C 0.901 177.128 176.300 -0.122 0.000 0.963 261 D CA 0.633 54.576 54.000 -0.095 0.000 0.864 261 D CB 0.234 40.975 40.800 -0.097 0.000 0.936 261 D HN 0.051 nan 8.370 nan 0.000 0.505 262 L N -0.010 121.108 121.223 -0.174 0.000 2.330 262 L HA 0.412 4.752 4.340 0.000 0.000 0.271 262 L C 0.460 177.283 176.870 -0.078 0.000 1.013 262 L CA -0.603 54.126 54.840 -0.184 0.000 0.816 262 L CB 1.963 43.786 42.059 -0.394 0.000 1.287 262 L HN -0.153 nan 8.230 nan 0.000 0.435 263 S N -0.644 115.041 115.700 -0.025 0.000 2.720 263 S HA 0.813 5.283 4.470 0.000 0.000 0.287 263 S C -1.571 173.039 174.600 0.017 0.000 1.168 263 S CA -0.792 57.425 58.200 0.027 0.000 0.832 263 S CB 2.960 66.159 63.200 -0.002 0.000 1.166 263 S HN 0.610 nan 8.310 nan 0.000 0.493 264 D N -0.261 120.103 120.400 -0.061 0.000 2.683 264 D HA 0.350 4.990 4.640 0.000 0.000 0.246 264 D C -1.660 174.389 176.300 -0.419 0.000 1.238 264 D CA -0.497 53.333 54.000 -0.283 0.000 0.759 264 D CB 1.507 42.043 40.800 -0.441 0.000 1.349 264 D HN 0.559 nan 8.370 nan 0.000 0.426 265 N N 0.713 119.093 118.700 -0.533 0.000 2.475 265 N HA 0.132 4.872 4.740 0.000 0.000 0.267 265 N C -0.709 174.450 175.510 -0.586 0.000 1.169 265 N CA 0.399 53.118 53.050 -0.552 0.000 0.947 265 N CB 0.304 38.237 38.487 -0.923 0.000 1.061 265 N HN 0.249 nan 8.380 nan 0.000 0.466 266 H N 0.541 119.549 119.070 -0.104 0.000 2.685 266 H HA 0.309 4.865 4.556 0.000 0.000 0.307 266 H C -0.866 174.439 175.328 -0.039 0.000 1.017 266 H CA -0.639 55.396 56.048 -0.022 0.000 1.237 266 H CB 0.817 30.588 29.762 0.015 0.000 1.409 266 H HN 0.313 nan 8.280 nan 0.000 0.488 267 D N 2.954 123.384 120.400 0.051 0.000 2.185 267 D HA 0.277 4.917 4.640 0.000 0.000 0.247 267 D C 0.068 176.376 176.300 0.013 0.000 1.027 267 D CA -0.508 53.482 54.000 -0.017 0.000 0.861 267 D CB 2.025 42.743 40.800 -0.136 0.000 1.202 267 D HN 0.346 nan 8.370 nan 0.000 0.453 268 I N 2.892 123.437 120.570 -0.043 0.000 2.355 268 I HA 0.186 4.356 4.170 0.000 0.000 0.288 268 I C 1.060 177.115 176.117 -0.103 0.000 0.999 268 I CA -0.407 60.851 61.300 -0.070 0.000 1.163 268 I CB 1.463 39.378 38.000 -0.143 0.000 1.316 268 I HN 0.290 nan 8.210 nan 0.000 0.454 269 I N 3.989 124.489 120.570 -0.116 0.000 2.494 269 I HA -0.052 4.118 4.170 0.000 0.000 0.250 269 I C 0.943 177.116 176.117 0.093 0.000 1.112 269 I CA 0.947 62.190 61.300 -0.095 0.000 1.438 269 I CB 0.075 37.731 38.000 -0.573 0.000 1.111 269 I HN 0.728 nan 8.210 nan 0.000 0.431 270 S N -0.385 115.370 115.700 0.093 0.000 2.547 270 S HA 0.707 5.177 4.470 0.000 0.000 0.270 270 S C -0.876 173.796 174.600 0.120 0.000 1.150 270 S CA -0.906 57.384 58.200 0.149 0.000 0.850 270 S CB 1.547 64.883 63.200 0.226 0.000 1.118 270 S HN -0.011 nan 8.310 nan 0.000 0.461 271 M N 1.876 121.498 119.600 0.038 0.000 2.142 271 M HA 0.476 4.956 4.480 0.000 0.000 0.299 271 M C -1.196 175.141 176.300 0.061 0.000 0.960 271 M CA -0.381 54.947 55.300 0.046 0.000 0.920 271 M CB 2.297 34.856 32.600 -0.069 0.000 1.541 271 M HN 0.609 nan 8.290 nan 0.000 0.429 272 K N 3.476 123.929 120.400 0.088 0.000 2.394 272 K HA 0.539 4.859 4.320 0.000 0.000 0.260 272 K C -1.449 175.008 176.600 -0.239 0.000 0.967 272 K CA -0.670 55.560 56.287 -0.096 0.000 0.855 272 K CB 2.302 34.774 32.500 -0.047 0.000 1.101 272 K HN 0.518 nan 8.250 nan 0.000 0.433 273 L N 5.171 126.195 121.223 -0.332 0.000 2.282 273 L HA 0.513 4.853 4.340 0.000 0.000 0.288 273 L C -1.434 175.235 176.870 -0.334 0.000 1.033 273 L CA -0.327 54.370 54.840 -0.239 0.000 0.807 273 L CB 0.304 42.232 42.059 -0.218 0.000 1.209 273 L HN 0.538 nan 8.230 nan 0.000 0.423 274 F N 2.979 122.975 119.950 0.077 0.000 2.469 274 F HA 0.387 4.914 4.527 0.000 0.000 0.332 274 F C 0.582 176.478 175.800 0.160 0.000 1.103 274 F CA -0.498 57.561 58.000 0.100 0.000 0.979 274 F CB 1.506 40.523 39.000 0.027 0.000 1.137 274 F HN 0.462 nan 8.300 nan 0.000 0.463 275 Q N 3.596 123.589 119.800 0.323 0.000 2.304 275 Q HA 0.432 4.772 4.340 0.000 0.000 0.260 275 Q C -1.260 174.806 176.000 0.110 0.000 0.965 275 Q CA -0.368 55.574 55.803 0.231 0.000 0.898 275 Q CB 0.794 29.649 28.738 0.195 0.000 1.196 275 Q HN 0.666 nan 8.270 nan 0.000 0.402 276 L N 3.659 124.921 121.223 0.065 0.000 2.307 276 L HA 0.339 4.679 4.340 0.000 0.000 0.282 276 L C -0.170 176.637 176.870 -0.105 0.000 1.051 276 L CA -0.885 53.923 54.840 -0.052 0.000 0.804 276 L CB 1.236 43.274 42.059 -0.035 0.000 1.197 276 L HN 0.582 nan 8.230 nan 0.000 0.431 277 M N 4.348 123.836 119.600 -0.185 0.000 2.557 277 M HA 0.276 4.756 4.480 0.000 0.000 0.328 277 M C -0.656 175.587 176.300 -0.096 0.000 1.423 277 M CA -0.087 55.129 55.300 -0.140 0.000 1.418 277 M CB -0.174 32.327 32.600 -0.166 0.000 1.381 277 M HN 0.204 nan 8.290 nan 0.000 0.467 278 V N 3.316 123.184 119.914 -0.076 0.000 2.656 278 V HA 0.366 4.486 4.120 0.000 0.000 0.307 278 V C 0.295 176.313 176.094 -0.127 0.000 1.051 278 V CA -1.034 61.194 62.300 -0.120 0.000 0.893 278 V CB 2.476 34.207 31.823 -0.154 0.000 0.999 278 V HN 0.589 nan 8.190 nan 0.000 0.426 279 E N 3.724 123.819 120.200 -0.176 0.000 2.373 279 E HA 0.439 4.789 4.350 0.000 0.000 0.263 279 E C -0.802 175.595 176.600 -0.339 0.000 1.073 279 E CA -0.276 56.039 56.400 -0.142 0.000 0.894 279 E CB 1.201 30.843 29.700 -0.096 0.000 1.008 279 E HN 0.645 nan 8.360 nan 0.000 0.420 288 D N 4.535 124.980 120.400 0.074 0.000 2.422 288 D HA 0.183 4.823 4.640 0.000 0.000 0.227 288 D C 0.382 176.759 176.300 0.128 0.000 1.190 288 D CA -0.050 54.030 54.000 0.132 0.000 0.905 288 D CB 0.469 41.316 40.800 0.077 0.000 1.034 288 D HN 0.391 nan 8.370 nan 0.000 0.507 289 W N 1.563 122.877 121.300 0.024 0.000 2.525 289 W HA -0.106 4.554 4.660 0.000 0.000 0.259 289 W C 2.506 179.038 176.519 0.021 0.000 1.253 289 W CA 1.240 58.601 57.345 0.026 0.000 1.262 289 W CB -0.526 28.951 29.460 0.028 0.000 1.122 289 W HN 0.458 nan 8.180 nan 0.000 0.607 290 T N -2.493 112.205 114.554 0.241 0.000 3.035 290 T HA -0.053 4.297 4.350 0.000 0.000 0.268 290 T C 1.439 176.172 174.700 0.056 0.000 1.109 290 T CA 0.848 63.032 62.100 0.140 0.000 1.119 290 T CB -0.115 68.871 68.868 0.196 0.000 0.900 290 T HN 0.103 nan 8.240 nan 0.000 0.503 291 K N 0.267 120.696 120.400 0.047 0.000 2.358 291 K HA 0.356 4.676 4.320 0.000 0.000 0.200 291 K C 0.082 176.678 176.600 -0.006 0.000 1.030 291 K CA -0.254 56.045 56.287 0.021 0.000 1.097 291 K CB 0.334 32.848 32.500 0.023 0.000 0.862 291 K HN 0.436 nan 8.250 nan 0.000 0.534 292 I N 2.832 123.382 120.570 -0.033 0.000 2.662 292 I HA -0.086 4.084 4.170 0.000 0.000 0.285 292 I C 0.781 176.892 176.117 -0.009 0.000 1.161 292 I CA 0.351 61.618 61.300 -0.054 0.000 1.415 292 I CB 0.151 38.097 38.000 -0.090 0.000 1.385 292 I HN 0.136 nan 8.210 nan 0.000 0.552 293 E N 9.088 129.299 120.200 0.019 0.000 2.316 293 E HA 0.205 4.555 4.350 0.000 0.000 0.275 293 E C -2.266 174.384 176.600 0.082 0.000 1.029 293 E CA -1.822 54.620 56.400 0.069 0.000 0.871 293 E CB 0.824 30.565 29.700 0.068 0.000 1.022 293 E HN 0.240 nan 8.360 nan 0.000 0.418 294 P HA -0.001 nan 4.420 nan 0.000 0.266 294 P C -1.239 176.125 177.300 0.106 0.000 1.215 294 P CA 0.223 63.409 63.100 0.144 0.000 0.763 294 P CB 0.765 32.606 31.700 0.235 0.000 0.806 295 S N 1.957 117.718 115.700 0.102 0.000 2.565 295 S HA 0.642 5.112 4.470 0.000 0.000 0.269 295 S C -1.391 173.280 174.600 0.119 0.000 1.153 295 S CA -0.732 57.528 58.200 0.099 0.000 0.835 295 S CB 1.243 64.502 63.200 0.098 0.000 1.122 295 S HN 0.120 nan 8.310 nan 0.000 0.462 296 V N 2.131 122.129 119.914 0.141 0.000 2.709 296 V HA 0.546 4.666 4.120 0.000 0.000 0.308 296 V C -0.807 175.456 176.094 0.283 0.000 1.062 296 V CA -0.850 61.554 62.300 0.174 0.000 0.901 296 V CB 2.013 33.924 31.823 0.146 0.000 1.003 296 V HN 0.975 nan 8.190 nan 0.000 0.425 297 N N 3.678 122.504 118.700 0.210 0.000 2.430 297 N HA 0.254 4.994 4.740 0.000 0.000 0.265 297 N C -0.195 175.436 175.510 0.203 0.000 1.100 297 N CA -0.091 53.062 53.050 0.171 0.000 0.961 297 N CB 0.904 39.415 38.487 0.041 0.000 1.075 297 N HN 0.620 nan 8.380 nan 0.000 0.478 298 F N 1.946 121.915 119.950 0.031 0.000 2.775 298 F HA 0.470 4.997 4.527 0.000 0.000 0.313 298 F C -0.625 175.193 175.800 0.029 0.000 1.121 298 F CA -0.744 57.278 58.000 0.035 0.000 1.206 298 F CB -0.219 38.806 39.000 0.042 0.000 1.052 298 F HN 0.096 nan 8.300 nan 0.000 0.524 299 L N 0.000 121.015 121.223 -0.346 0.000 2.949 299 L HA 0.000 4.340 4.340 0.000 0.000 0.249 299 L CA 0.000 54.676 54.840 -0.273 0.000 0.813 299 L CB 0.000 41.846 42.059 -0.356 0.000 0.961 299 L HN 0.000 nan 8.230 nan 0.000 0.502