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 3nru_1_E DATA FIRST_RESID 31 DATA SEQUENCE AEVLLLDSKA QQXXXEWISS PPNGWEEISG LDENYTPIRT YQVcQVMEPN DATA SEQUENCE QNNWLRTNWI SKGNAQRIFV ELKFTLRDcN SLPGVXGTcK ETFNLYYYET DATA SEQUENCE DYDTGRNIRE NLYVKIDTIA ADESFTXXXX XXXKMKLNTE VREIGPLSKK DATA SEQUENCE GFYLAFQDVG AcIALVSVKV YYKK 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 31 A HA 0.000 nan 4.320 nan 0.000 0.244 31 A C 0.000 177.533 177.584 -0.086 0.000 1.274 31 A CA 0.000 52.008 52.037 -0.049 0.000 0.836 31 A CB 0.000 18.983 19.000 -0.029 0.000 0.831 32 E N 0.775 120.916 120.200 -0.099 0.000 2.331 32 E HA 0.506 4.856 4.350 0.000 0.000 0.272 32 E C -0.804 175.697 176.600 -0.164 0.000 1.036 32 E CA -0.289 56.036 56.400 -0.126 0.000 0.864 32 E CB 1.542 31.161 29.700 -0.134 0.000 1.035 32 E HN 0.892 nan 8.360 nan 0.000 0.408 33 V N 6.329 126.093 119.914 -0.252 0.000 2.525 33 V HA 0.356 4.476 4.120 0.000 0.000 0.299 33 V C -1.005 175.036 176.094 -0.090 0.000 1.034 33 V CA -0.706 61.454 62.300 -0.234 0.000 0.863 33 V CB 1.338 32.928 31.823 -0.389 0.000 0.999 33 V HN 0.653 nan 8.190 nan 0.000 0.423 34 L N 6.814 128.045 121.223 0.013 0.000 2.319 34 L HA 0.354 4.694 4.340 0.000 0.000 0.280 34 L C 0.933 177.881 176.870 0.130 0.000 1.099 34 L CA -0.061 54.844 54.840 0.109 0.000 0.828 34 L CB 1.275 43.381 42.059 0.079 0.000 1.150 34 L HN 0.683 nan 8.230 nan 0.000 0.442 35 L N 3.831 125.164 121.223 0.183 0.000 2.298 35 L HA 0.205 4.545 4.340 0.000 0.000 0.209 35 L C -0.079 176.837 176.870 0.078 0.000 1.084 35 L CA 0.459 55.380 54.840 0.135 0.000 0.816 35 L CB 0.323 42.482 42.059 0.167 0.000 0.967 35 L HN 0.425 nan 8.230 nan 0.000 0.460 36 L N -0.637 120.661 121.223 0.125 0.000 2.482 36 L HA 0.533 4.873 4.340 0.000 0.000 0.263 36 L C -2.017 174.961 176.870 0.181 0.000 0.957 36 L CA -0.253 54.666 54.840 0.131 0.000 0.836 36 L CB 2.112 44.232 42.059 0.102 0.000 1.324 36 L HN -0.214 nan 8.230 nan 0.000 0.406 37 D N 1.183 121.687 120.400 0.174 0.000 2.386 37 D HA 0.272 4.912 4.640 0.000 0.000 0.247 37 D C 0.659 177.061 176.300 0.171 0.000 1.336 37 D CA 0.417 54.514 54.000 0.162 0.000 0.976 37 D CB 1.781 42.644 40.800 0.105 0.000 1.257 37 D HN 0.586 nan 8.370 nan 0.000 0.570 38 S N 2.989 118.818 115.700 0.214 0.000 2.469 38 S HA -0.125 4.345 4.470 0.000 0.000 0.238 38 S C 1.302 175.941 174.600 0.066 0.000 0.998 38 S CA 0.748 59.049 58.200 0.168 0.000 0.957 38 S CB 0.037 63.357 63.200 0.199 0.000 0.764 38 S HN 0.386 nan 8.310 nan 0.000 0.514 39 K N 1.121 121.564 120.400 0.071 0.000 2.404 39 K HA 0.442 4.762 4.320 0.000 0.000 0.194 39 K C 0.697 177.318 176.600 0.036 0.000 1.023 39 K CA 0.230 56.540 56.287 0.038 0.000 1.094 39 K CB 0.279 32.801 32.500 0.036 0.000 0.841 39 K HN 0.501 nan 8.250 nan 0.000 0.523 40 A N 0.797 123.649 122.820 0.053 0.000 2.346 40 A HA 0.273 4.593 4.320 0.000 0.000 0.252 40 A C 1.562 179.170 177.584 0.040 0.000 1.089 40 A CA 0.468 52.534 52.037 0.048 0.000 0.797 40 A CB 0.036 19.074 19.000 0.064 0.000 1.047 40 A HN 0.359 nan 8.150 nan 0.000 0.494 41 Q N 0.263 120.084 119.800 0.036 0.000 2.290 41 Q HA -0.197 4.144 4.340 0.000 0.000 0.211 41 Q C 1.223 177.245 176.000 0.037 0.000 0.991 41 Q CA 2.071 57.894 55.803 0.032 0.000 0.893 41 Q CB -1.211 27.546 28.738 0.031 0.000 0.913 41 Q HN 0.865 nan 8.270 nan 0.000 0.428 47 W N 1.077 122.494 121.300 0.195 0.000 2.112 47 W HA 0.547 5.207 4.660 0.000 0.000 0.349 47 W C 0.896 177.441 176.519 0.044 0.000 1.289 47 W CA -0.982 56.375 57.345 0.020 0.000 1.256 47 W CB -0.013 29.288 29.460 -0.265 0.000 1.148 47 W HN 0.639 nan 8.180 nan 0.000 0.590 48 I N 2.083 122.793 120.570 0.233 0.000 2.395 48 I HA 0.125 4.296 4.170 0.000 0.000 0.289 48 I C 0.376 176.571 176.117 0.129 0.000 1.023 48 I CA -0.150 61.237 61.300 0.145 0.000 1.350 48 I CB 0.437 38.474 38.000 0.063 0.000 1.409 48 I HN 0.044 nan 8.210 nan 0.000 0.507 49 S N 3.863 119.665 115.700 0.169 0.000 2.509 49 S HA 0.535 5.005 4.470 0.000 0.000 0.297 49 S C -0.315 174.384 174.600 0.165 0.000 1.118 49 S CA -0.631 57.696 58.200 0.212 0.000 1.074 49 S CB 1.692 65.066 63.200 0.289 0.000 1.038 49 S HN 0.667 nan 8.310 nan 0.000 0.498 50 S N 3.584 119.400 115.700 0.195 0.000 2.776 50 S HA 0.501 4.972 4.470 0.000 0.000 0.284 50 S C -2.945 171.775 174.600 0.201 0.000 1.160 50 S CA -1.445 56.835 58.200 0.135 0.000 1.051 50 S CB 0.844 64.061 63.200 0.028 0.000 1.037 50 S HN 0.421 nan 8.310 nan 0.000 0.485 51 P HA 0.305 nan 4.420 nan 0.000 0.274 51 P C -2.334 175.046 177.300 0.133 0.000 1.237 51 P CA -1.287 61.879 63.100 0.110 0.000 0.793 51 P CB 0.158 31.908 31.700 0.083 0.000 0.977 52 P HA -0.086 nan 4.420 nan 0.000 0.220 52 P C 0.733 178.105 177.300 0.120 0.000 1.148 52 P CA 1.406 64.578 63.100 0.119 0.000 0.803 52 P CB -0.103 31.649 31.700 0.087 0.000 0.782 53 N N -1.026 117.729 118.700 0.091 0.000 2.313 53 N HA 0.069 4.809 4.740 0.000 0.000 0.207 53 N C 1.340 176.886 175.510 0.060 0.000 1.141 53 N CA 0.385 53.476 53.050 0.069 0.000 0.830 53 N CB -0.134 38.379 38.487 0.043 0.000 1.008 53 N HN 0.156 nan 8.380 nan 0.000 0.481 54 G N -0.356 108.502 108.800 0.098 0.000 2.568 54 G HA2 0.019 3.980 3.960 0.000 0.000 0.212 54 G HA3 0.019 3.980 3.960 0.000 0.000 0.212 54 G C -0.418 174.500 174.900 0.031 0.000 1.821 54 G CA -0.356 44.772 45.100 0.046 0.000 0.904 54 G HN 0.188 nan 8.290 nan 0.000 0.566 55 W N 2.038 123.397 121.300 0.100 0.000 2.308 55 W HA 0.509 5.169 4.660 0.000 0.000 0.324 55 W C 0.282 176.907 176.519 0.177 0.000 1.387 55 W CA -0.024 57.402 57.345 0.136 0.000 1.250 55 W CB 0.506 30.070 29.460 0.173 0.000 1.257 55 W HN 0.190 nan 8.180 nan 0.000 0.554 56 E N 1.913 122.334 120.200 0.367 0.000 2.248 56 E HA 0.068 4.419 4.350 0.000 0.000 0.267 56 E C -0.625 176.043 176.600 0.112 0.000 0.877 56 E CA -1.095 55.442 56.400 0.228 0.000 0.759 56 E CB 1.847 31.608 29.700 0.103 0.000 1.182 56 E HN 0.257 nan 8.360 nan 0.000 0.418 57 E N 3.772 123.943 120.200 -0.047 0.000 2.299 57 E HA 0.122 4.472 4.350 0.000 0.000 0.272 57 E C -0.958 175.484 176.600 -0.263 0.000 1.043 57 E CA 0.217 56.325 56.400 -0.486 0.000 0.895 57 E CB 0.343 29.754 29.700 -0.483 0.000 1.011 57 E HN 0.448 nan 8.360 nan 0.000 0.432 58 I N 3.450 123.854 120.570 -0.276 0.000 2.478 58 I HA 0.158 4.328 4.170 0.000 0.000 0.287 58 I C -0.076 175.942 176.117 -0.165 0.000 1.042 58 I CA -0.651 60.556 61.300 -0.156 0.000 1.067 58 I CB 1.913 39.861 38.000 -0.087 0.000 1.233 58 I HN 0.384 nan 8.210 nan 0.000 0.431 59 S N 3.624 119.248 115.700 -0.127 0.000 2.638 59 S HA 0.996 5.466 4.470 0.000 0.000 0.302 59 S C -0.284 174.275 174.600 -0.069 0.000 1.096 59 S CA -0.591 57.542 58.200 -0.110 0.000 0.953 59 S CB 2.588 65.719 63.200 -0.114 0.000 1.107 59 S HN 0.860 nan 8.310 nan 0.000 0.503 60 G N -0.136 108.629 108.800 -0.058 0.000 2.753 60 G HA2 0.648 4.608 3.960 0.000 0.000 0.303 60 G HA3 0.648 4.608 3.960 0.000 0.000 0.303 60 G C -1.998 172.882 174.900 -0.034 0.000 1.242 60 G CA -0.947 44.128 45.100 -0.041 0.000 0.810 60 G HN 0.783 nan 8.290 nan 0.000 0.515 61 L N 0.466 121.666 121.223 -0.039 0.000 2.422 61 L HA 0.418 4.758 4.340 0.000 0.000 0.264 61 L C -0.915 175.901 176.870 -0.090 0.000 0.984 61 L CA -1.015 53.797 54.840 -0.045 0.000 0.819 61 L CB 2.373 44.420 42.059 -0.020 0.000 1.330 61 L HN 0.380 nan 8.230 nan 0.000 0.410 62 D N 0.729 121.072 120.400 -0.095 0.000 2.372 62 D HA 0.009 4.649 4.640 0.000 0.000 0.243 62 D C 1.006 177.166 176.300 -0.233 0.000 1.297 62 D CA 0.031 53.958 54.000 -0.122 0.000 0.958 62 D CB 0.814 41.565 40.800 -0.082 0.000 1.114 62 D HN 0.537 nan 8.370 nan 0.000 0.496 63 E N -0.239 119.840 120.200 -0.202 0.000 2.204 63 E HA -0.149 4.201 4.350 0.000 0.000 0.195 63 E C 0.779 177.184 176.600 -0.326 0.000 0.990 63 E CA 0.634 56.877 56.400 -0.260 0.000 0.821 63 E CB 0.076 29.693 29.700 -0.139 0.000 0.750 63 E HN 0.262 nan 8.360 nan 0.000 0.477 64 N N -0.170 118.421 118.700 -0.182 0.000 2.398 64 N HA -0.022 4.718 4.740 0.000 0.000 0.188 64 N C -0.463 175.109 175.510 0.104 0.000 1.122 64 N CA 0.271 53.303 53.050 -0.029 0.000 0.866 64 N CB 0.216 38.709 38.487 0.010 0.000 0.970 64 N HN 0.220 nan 8.380 nan 0.000 0.462 65 Y N -1.346 118.949 120.300 -0.009 0.000 4.668 65 Y HA -0.269 4.281 4.550 0.000 0.000 0.234 65 Y C 0.005 175.898 175.900 -0.011 0.000 1.056 65 Y CA 0.442 58.536 58.100 -0.010 0.000 2.025 65 Y CB -2.654 35.801 38.460 -0.008 0.000 1.613 65 Y HN -0.126 nan 8.280 nan 0.000 0.653 66 T N 3.359 117.954 114.554 0.067 0.000 2.832 66 T HA 0.265 4.615 4.350 0.000 0.000 0.296 66 T C -2.046 172.662 174.700 0.014 0.000 0.968 66 T CA -1.146 60.977 62.100 0.039 0.000 1.107 66 T CB 1.172 70.051 68.868 0.018 0.000 0.916 66 T HN -0.048 nan 8.240 nan 0.000 0.517 67 P HA 0.270 nan 4.420 nan 0.000 0.271 67 P C -0.718 176.567 177.300 -0.026 0.000 1.216 67 P CA -0.170 62.925 63.100 -0.008 0.000 0.771 67 P CB 0.494 32.188 31.700 -0.009 0.000 0.864 68 I N 4.085 124.630 120.570 -0.040 0.000 2.362 68 I HA 0.353 4.523 4.170 0.000 0.000 0.289 68 I C 0.814 176.881 176.117 -0.083 0.000 0.994 68 I CA -0.624 60.646 61.300 -0.050 0.000 1.158 68 I CB 1.402 39.376 38.000 -0.044 0.000 1.315 68 I HN 0.069 nan 8.210 nan 0.000 0.451 69 R N 4.465 124.902 120.500 -0.105 0.000 2.310 69 R HA 0.537 4.877 4.340 0.000 0.000 0.324 69 R C -0.478 175.705 176.300 -0.194 0.000 0.955 69 R CA -0.582 55.403 56.100 -0.191 0.000 0.830 69 R CB 1.949 32.115 30.300 -0.222 0.000 1.154 69 R HN 0.681 nan 8.270 nan 0.000 0.458 70 T N -0.742 113.661 114.554 -0.251 0.000 2.924 70 T HA 0.537 4.887 4.350 0.000 0.000 0.291 70 T C -0.818 173.693 174.700 -0.316 0.000 1.045 70 T CA -0.718 61.295 62.100 -0.145 0.000 1.015 70 T CB 1.267 70.107 68.868 -0.046 0.000 1.103 70 T HN 0.391 nan 8.240 nan 0.000 0.496 71 Y N 0.575 120.903 120.300 0.047 0.000 2.350 71 Y HA 0.532 5.082 4.550 0.000 0.000 0.338 71 Y C 0.377 176.476 175.900 0.332 0.000 0.961 71 Y CA -0.776 57.433 58.100 0.181 0.000 1.100 71 Y CB 2.182 40.741 38.460 0.166 0.000 1.179 71 Y HN 0.619 nan 8.280 nan 0.000 0.454 72 Q N 2.329 122.347 119.800 0.363 0.000 2.397 72 Q HA 0.779 5.119 4.340 0.000 0.000 0.275 72 Q C -1.647 174.319 176.000 -0.056 0.000 1.090 72 Q CA -1.210 54.677 55.803 0.141 0.000 0.809 72 Q CB 3.685 32.449 28.738 0.044 0.000 1.362 72 Q HN 0.488 nan 8.270 nan 0.000 0.431 73 V N 0.833 120.545 119.914 -0.337 0.000 2.777 73 V HA 0.449 4.569 4.120 0.000 0.000 0.306 73 V C -1.735 174.160 176.094 -0.331 0.000 1.112 73 V CA -0.362 61.663 62.300 -0.458 0.000 0.917 73 V CB 1.967 33.204 31.823 -0.977 0.000 1.018 73 V HN 1.022 nan 8.190 nan 0.000 0.426 74 c N 6.865 125.339 118.600 -0.209 0.000 3.471 74 c HA 0.424 4.994 4.570 0.000 0.000 0.191 74 c C 0.273 174.297 174.090 -0.110 0.000 1.480 74 c CA -0.405 55.839 56.329 -0.142 0.000 1.281 74 c CB 0.124 42.579 42.510 -0.092 0.000 1.898 74 c HN 0.879 nan 8.230 nan 0.000 0.533 75 Q N 1.304 121.029 119.800 -0.126 0.000 2.399 75 Q HA 0.068 4.408 4.340 0.000 0.000 0.307 75 Q C 1.593 177.556 176.000 -0.061 0.000 0.933 75 Q CA 0.105 55.858 55.803 -0.085 0.000 0.995 75 Q CB 0.557 29.243 28.738 -0.087 0.000 1.191 75 Q HN 0.858 nan 8.270 nan 0.000 0.426 76 V N -3.347 116.534 119.914 -0.056 0.000 3.444 76 V HA -0.080 4.040 4.120 0.000 0.000 0.271 76 V C 1.512 177.590 176.094 -0.027 0.000 1.188 76 V CA 0.807 63.084 62.300 -0.038 0.000 1.168 76 V CB -0.365 31.437 31.823 -0.036 0.000 0.810 76 V HN 0.162 nan 8.190 nan 0.000 0.500 77 M N 0.268 119.852 119.600 -0.027 0.000 2.534 77 M HA 0.390 4.870 4.480 0.000 0.000 0.263 77 M C 0.767 177.059 176.300 -0.014 0.000 1.152 77 M CA 0.701 55.989 55.300 -0.020 0.000 1.145 77 M CB 0.076 32.664 32.600 -0.020 0.000 1.333 77 M HN 0.452 nan 8.290 nan 0.000 0.477 78 E N 0.864 121.055 120.200 -0.015 0.000 2.179 78 E HA 0.330 4.680 4.350 0.000 0.000 0.275 78 E C -2.317 174.281 176.600 -0.004 0.000 0.945 78 E CA -2.221 54.174 56.400 -0.008 0.000 0.792 78 E CB 1.417 31.112 29.700 -0.007 0.000 1.125 78 E HN 0.054 nan 8.360 nan 0.000 0.397 79 P HA 0.106 nan 4.420 nan 0.000 0.276 79 P C -1.042 176.267 177.300 0.014 0.000 1.261 79 P CA -0.275 62.830 63.100 0.008 0.000 0.800 79 P CB 0.372 32.078 31.700 0.010 0.000 1.066 80 N N -2.085 116.628 118.700 0.022 0.000 2.756 80 N HA -0.143 4.597 4.740 0.000 0.000 0.248 80 N C -0.372 175.161 175.510 0.039 0.000 1.062 80 N CA 0.190 53.259 53.050 0.033 0.000 0.696 80 N CB -1.195 37.310 38.487 0.031 0.000 0.946 80 N HN 0.437 nan 8.380 nan 0.000 0.548 81 Q N 0.825 120.644 119.800 0.032 0.000 2.332 81 Q HA 0.263 4.603 4.340 0.000 0.000 0.263 81 Q C 0.209 176.249 176.000 0.066 0.000 0.979 81 Q CA 0.348 56.169 55.803 0.031 0.000 0.885 81 Q CB 1.035 29.770 28.738 -0.004 0.000 1.218 81 Q HN 0.409 nan 8.270 nan 0.000 0.405 82 N N 2.783 121.544 118.700 0.102 0.000 2.697 82 N HA 0.077 4.817 4.740 0.000 0.000 0.253 82 N C -1.595 174.091 175.510 0.292 0.000 1.604 82 N CA -0.184 52.983 53.050 0.195 0.000 0.772 82 N CB 0.335 38.962 38.487 0.233 0.000 1.267 82 N HN 0.289 nan 8.380 nan 0.000 0.510 83 N N 1.204 120.014 118.700 0.184 0.000 2.422 83 N HA 0.259 4.999 4.740 0.000 0.000 0.266 83 N C -1.009 174.760 175.510 0.432 0.000 1.007 83 N CA -0.031 53.179 53.050 0.267 0.000 0.941 83 N CB 0.659 39.154 38.487 0.014 0.000 1.115 83 N HN 0.313 nan 8.380 nan 0.000 0.492 84 W N 1.914 123.396 121.300 0.302 0.000 2.606 84 W HA 0.545 5.205 4.660 0.000 0.000 0.332 84 W C -0.219 176.344 176.519 0.073 0.000 1.052 84 W CA -0.714 56.718 57.345 0.144 0.000 1.223 84 W CB 1.051 30.453 29.460 -0.097 0.000 1.383 84 W HN 0.225 nan 8.180 nan 0.000 0.524 85 L N 3.962 125.144 121.223 -0.068 0.000 2.410 85 L HA 0.611 4.951 4.340 0.000 0.000 0.270 85 L C -0.798 175.939 176.870 -0.222 0.000 0.983 85 L CA -1.016 53.680 54.840 -0.241 0.000 0.822 85 L CB 1.522 43.092 42.059 -0.816 0.000 1.285 85 L HN 0.463 nan 8.230 nan 0.000 0.409 86 R N 2.467 122.849 120.500 -0.196 0.000 2.534 86 R HA 0.583 4.923 4.340 0.000 0.000 0.301 86 R C -0.514 175.514 176.300 -0.453 0.000 0.961 86 R CA -0.150 55.765 56.100 -0.308 0.000 0.871 86 R CB 1.569 31.731 30.300 -0.230 0.000 1.170 86 R HN 0.883 nan 8.270 nan 0.000 0.446 87 T N 1.022 115.126 114.554 -0.749 0.000 2.748 87 T HA 0.052 4.402 4.350 0.000 0.000 0.304 87 T C 0.699 175.139 174.700 -0.433 0.000 1.041 87 T CA -0.757 60.570 62.100 -1.288 0.000 1.033 87 T CB 0.362 68.606 68.868 -1.041 0.000 0.995 87 T HN 0.721 nan 8.240 nan 0.000 0.536 88 N N -0.218 118.322 118.700 -0.266 0.000 2.307 88 N HA -0.100 4.640 4.740 0.000 0.000 0.230 88 N C -0.436 175.155 175.510 0.134 0.000 1.297 88 N CA -0.492 52.650 53.050 0.153 0.000 0.884 88 N CB 0.009 38.640 38.487 0.239 0.000 1.115 88 N HN 0.900 nan 8.380 nan 0.000 0.436 89 W N 1.107 122.400 121.300 -0.012 0.000 2.322 89 W HA 0.312 4.972 4.660 0.000 0.000 0.328 89 W C -0.524 175.772 176.519 -0.372 0.000 1.395 89 W CA -0.353 56.706 57.345 -0.477 0.000 1.267 89 W CB 0.043 29.259 29.460 -0.407 0.000 1.259 89 W HN 0.404 nan 8.180 nan 0.000 0.560 90 I N 6.646 126.456 120.570 -1.266 0.000 2.339 90 I HA 0.086 4.256 4.170 0.000 0.000 0.290 90 I C 0.484 175.693 176.117 -1.513 0.000 0.994 90 I CA -0.786 59.820 61.300 -1.156 0.000 1.191 90 I CB 1.345 38.631 38.000 -1.190 0.000 1.343 90 I HN 0.327 nan 8.210 nan 0.000 0.458 91 S N 4.881 119.901 115.700 -1.134 0.000 2.531 91 S HA 0.084 4.554 4.470 0.000 0.000 0.279 91 S C 1.223 175.616 174.600 -0.345 0.000 1.305 91 S CA -0.456 57.247 58.200 -0.828 0.000 1.058 91 S CB 0.541 63.543 63.200 -0.331 0.000 0.899 91 S HN 0.788 nan 8.310 nan 0.000 0.493 92 K N 4.310 124.587 120.400 -0.204 0.000 2.365 92 K HA 0.257 4.577 4.320 0.000 0.000 0.197 92 K C 1.355 177.906 176.600 -0.082 0.000 1.042 92 K CA 0.588 56.839 56.287 -0.059 0.000 0.987 92 K CB -0.681 31.780 32.500 -0.064 0.000 0.779 92 K HN 0.819 nan 8.250 nan 0.000 0.484 93 G N 2.255 111.022 108.800 -0.054 0.000 2.634 93 G HA2 -0.367 3.593 3.960 0.000 0.000 0.309 93 G HA3 -0.367 3.593 3.960 0.000 0.000 0.309 93 G C 0.150 174.998 174.900 -0.087 0.000 1.265 93 G CA 0.444 45.536 45.100 -0.012 0.000 0.998 93 G HN 0.439 nan 8.290 nan 0.000 0.551 94 N N 2.333 120.973 118.700 -0.100 0.000 2.276 94 N HA 0.420 5.160 4.740 0.000 0.000 0.212 94 N C 0.839 176.030 175.510 -0.532 0.000 1.127 94 N CA 0.754 53.701 53.050 -0.172 0.000 0.834 94 N CB 0.332 38.831 38.487 0.019 0.000 1.014 94 N HN 0.910 nan 8.380 nan 0.000 0.491 95 A N 0.361 122.653 122.820 -0.881 0.000 2.445 95 A HA 0.168 4.488 4.320 0.000 0.000 0.242 95 A C 1.051 178.343 177.584 -0.487 0.000 1.075 95 A CA 0.063 51.424 52.037 -1.126 0.000 0.777 95 A CB 0.935 19.420 19.000 -0.858 0.000 1.013 95 A HN 0.066 nan 8.150 nan 0.000 0.493 96 Q N 0.980 120.570 119.800 -0.349 0.000 2.453 96 Q HA 0.167 4.507 4.340 0.000 0.000 0.192 96 Q C 0.202 176.075 176.000 -0.212 0.000 0.965 96 Q CA 0.572 56.250 55.803 -0.208 0.000 0.836 96 Q CB -0.234 28.429 28.738 -0.124 0.000 1.069 96 Q HN 0.787 nan 8.270 nan 0.000 0.594 97 R N 0.767 121.161 120.500 -0.177 0.000 2.390 97 R HA 0.466 4.806 4.340 0.000 0.000 0.291 97 R C -0.267 175.861 176.300 -0.285 0.000 1.070 97 R CA -0.050 55.894 56.100 -0.260 0.000 1.014 97 R CB 0.584 30.720 30.300 -0.274 0.000 1.007 97 R HN 0.228 nan 8.270 nan 0.000 0.466 98 I N 3.129 123.457 120.570 -0.404 0.000 2.474 98 I HA 0.308 4.478 4.170 0.000 0.000 0.294 98 I C -0.655 175.152 176.117 -0.517 0.000 1.005 98 I CA -0.657 60.452 61.300 -0.319 0.000 1.113 98 I CB 1.381 39.215 38.000 -0.276 0.000 1.289 98 I HN 0.340 nan 8.210 nan 0.000 0.436 99 F N 5.022 124.746 119.950 -0.378 0.000 2.421 99 F HA 0.525 5.053 4.527 0.000 0.000 0.337 99 F C -0.001 175.497 175.800 -0.502 0.000 1.105 99 F CA -0.748 56.925 58.000 -0.545 0.000 1.049 99 F CB 1.648 40.083 39.000 -0.942 0.000 1.139 99 F HN -0.016 nan 8.300 nan 0.000 0.479 100 V N 2.943 122.816 119.914 -0.069 0.000 2.407 100 V HA 0.275 4.395 4.120 0.000 0.000 0.291 100 V C -0.435 175.769 176.094 0.182 0.000 1.018 100 V CA -0.855 61.487 62.300 0.071 0.000 0.842 100 V CB 1.426 33.290 31.823 0.067 0.000 0.996 100 V HN 0.725 nan 8.190 nan 0.000 0.426 101 E N 5.226 125.607 120.200 0.301 0.000 2.151 101 E HA 0.602 4.952 4.350 0.000 0.000 0.275 101 E C -1.492 175.283 176.600 0.291 0.000 0.936 101 E CA -0.575 56.015 56.400 0.317 0.000 0.777 101 E CB 1.358 31.290 29.700 0.386 0.000 1.108 101 E HN 0.608 nan 8.360 nan 0.000 0.401 102 L N 4.355 125.755 121.223 0.296 0.000 2.341 102 L HA 0.513 4.853 4.340 0.000 0.000 0.278 102 L C -0.218 176.892 176.870 0.399 0.000 1.005 102 L CA -0.814 54.232 54.840 0.343 0.000 0.818 102 L CB 1.636 43.926 42.059 0.385 0.000 1.259 102 L HN 0.330 nan 8.230 nan 0.000 0.418 103 K N 4.296 124.897 120.400 0.335 0.000 2.292 103 K HA 0.765 5.086 4.320 0.000 0.000 0.257 103 K C -1.205 175.605 176.600 0.350 0.000 0.940 103 K CA -0.530 55.909 56.287 0.253 0.000 0.811 103 K CB 2.153 34.727 32.500 0.124 0.000 1.120 103 K HN 0.467 nan 8.250 nan 0.000 0.428 104 F N -1.900 118.114 119.950 0.107 0.000 2.703 104 F HA 0.384 4.911 4.527 0.000 0.000 0.308 104 F C -0.731 175.135 175.800 0.110 0.000 1.126 104 F CA -1.135 56.929 58.000 0.107 0.000 0.959 104 F CB 1.046 40.136 39.000 0.150 0.000 1.297 104 F HN 0.399 nan 8.300 nan 0.000 0.441 105 T N 0.928 115.601 114.554 0.198 0.000 2.929 105 T HA 0.777 5.128 4.350 0.000 0.000 0.284 105 T C -1.231 173.660 174.700 0.317 0.000 1.014 105 T CA -0.755 61.427 62.100 0.137 0.000 1.051 105 T CB 1.941 70.868 68.868 0.098 0.000 1.028 105 T HN 1.035 nan 8.240 nan 0.000 0.485 106 L N 1.507 122.911 121.223 0.303 0.000 2.562 106 L HA 0.484 4.824 4.340 0.000 0.000 0.266 106 L C -0.457 176.590 176.870 0.296 0.000 0.949 106 L CA -0.855 54.199 54.840 0.357 0.000 0.879 106 L CB 1.766 44.157 42.059 0.553 0.000 1.278 106 L HN 0.717 nan 8.230 nan 0.000 0.404 107 R N 2.228 122.813 120.500 0.141 0.000 2.390 107 R HA 0.156 4.496 4.340 0.000 0.000 0.291 107 R C -0.611 175.588 176.300 -0.168 0.000 1.070 107 R CA -0.760 55.341 56.100 0.001 0.000 1.014 107 R CB 0.725 31.010 30.300 -0.026 0.000 1.007 107 R HN 0.479 nan 8.270 nan 0.000 0.466 108 D N 1.939 121.996 120.400 -0.571 0.000 2.472 108 D HA -0.070 4.570 4.640 0.000 0.000 0.248 108 D C 0.637 176.723 176.300 -0.357 0.000 1.174 108 D CA -0.120 53.350 54.000 -0.883 0.000 0.883 108 D CB 0.650 40.748 40.800 -1.171 0.000 1.149 108 D HN 0.457 nan 8.370 nan 0.000 0.488 109 c N 3.515 121.982 118.600 -0.220 0.000 2.403 109 c HA -0.164 4.406 4.570 0.000 0.000 0.279 109 c C 2.165 176.192 174.090 -0.105 0.000 1.269 109 c CA 0.731 56.994 56.329 -0.109 0.000 1.774 109 c CB -1.363 41.117 42.510 -0.048 0.000 1.993 109 c HN 0.732 nan 8.230 nan 0.000 0.496 110 N N 1.026 119.647 118.700 -0.131 0.000 2.309 110 N HA -0.114 4.626 4.740 0.000 0.000 0.182 110 N C 1.727 177.178 175.510 -0.097 0.000 1.018 110 N CA 1.417 54.409 53.050 -0.097 0.000 0.876 110 N CB -0.114 38.321 38.487 -0.086 0.000 0.972 110 N HN 0.663 nan 8.380 nan 0.000 0.434 111 S N -0.011 115.607 115.700 -0.136 0.000 2.562 111 S HA 0.101 4.571 4.470 0.000 0.000 0.221 111 S C 0.413 174.966 174.600 -0.078 0.000 0.975 111 S CA -0.019 58.117 58.200 -0.107 0.000 0.918 111 S CB -0.150 62.969 63.200 -0.135 0.000 0.772 111 S HN 0.105 nan 8.310 nan 0.000 0.531 112 L N 2.498 123.676 121.223 -0.075 0.000 2.296 112 L HA 0.557 4.897 4.340 0.000 0.000 0.286 112 L C -2.703 174.142 176.870 -0.042 0.000 1.023 112 L CA -2.367 52.441 54.840 -0.054 0.000 0.812 112 L CB 1.280 43.306 42.059 -0.054 0.000 1.223 112 L HN -0.011 nan 8.230 nan 0.000 0.421 113 P HA 0.270 nan 4.420 nan 0.000 0.282 113 P C 0.642 177.928 177.300 -0.022 0.000 1.249 113 P CA -0.082 63.002 63.100 -0.026 0.000 0.806 113 P CB 1.347 33.033 31.700 -0.022 0.000 0.984 114 G N 0.816 109.605 108.800 -0.019 0.000 2.160 114 G HA2 -0.191 3.769 3.960 0.000 0.000 0.251 114 G HA3 -0.191 3.769 3.960 0.000 0.000 0.251 114 G C 0.232 175.123 174.900 -0.016 0.000 1.008 114 G CA 0.184 45.274 45.100 -0.015 0.000 0.724 114 G HN 0.630 nan 8.290 nan 0.000 0.514 118 T N -3.179 111.377 114.554 0.003 0.000 3.129 118 T HA 0.333 4.683 4.350 0.000 0.000 0.267 118 T C 0.850 175.554 174.700 0.006 0.000 1.018 118 T CA -0.194 61.910 62.100 0.006 0.000 0.903 118 T CB 0.049 68.919 68.868 0.004 0.000 1.067 118 T HN 0.505 nan 8.240 nan 0.000 0.549 119 c N 2.835 121.438 118.600 0.004 0.000 2.401 119 c HA 0.722 5.292 4.570 0.000 0.000 0.365 119 c C -0.220 173.884 174.090 0.023 0.000 1.250 119 c CA -0.630 55.702 56.329 0.005 0.000 2.131 119 c CB 0.057 42.563 42.510 -0.007 0.000 2.445 119 c HN 0.412 nan 8.230 nan 0.000 0.550 120 K N 3.653 124.074 120.400 0.035 0.000 2.340 120 K HA 0.372 4.693 4.320 0.000 0.000 0.244 120 K C -0.263 176.394 176.600 0.096 0.000 0.973 120 K CA -0.394 55.930 56.287 0.062 0.000 0.828 120 K CB 1.600 34.140 32.500 0.066 0.000 1.226 120 K HN 0.706 nan 8.250 nan 0.000 0.437 121 E N 0.438 120.715 120.200 0.129 0.000 2.624 121 E HA 0.057 4.407 4.350 0.000 0.000 0.210 121 E C -0.490 176.240 176.600 0.216 0.000 0.997 121 E CA -0.089 56.432 56.400 0.202 0.000 0.999 121 E CB 1.054 30.903 29.700 0.248 0.000 1.040 121 E HN 0.672 nan 8.360 nan 0.000 0.469 122 T N -1.904 112.751 114.554 0.169 0.000 2.883 122 T HA 0.675 5.025 4.350 0.000 0.000 0.296 122 T C -0.589 174.228 174.700 0.196 0.000 1.117 122 T CA -0.986 61.187 62.100 0.122 0.000 1.006 122 T CB 1.358 70.244 68.868 0.030 0.000 1.191 122 T HN 0.095 nan 8.240 nan 0.000 0.508 123 F N -0.730 119.215 119.950 -0.009 0.000 2.650 123 F HA 0.788 5.316 4.527 0.000 0.000 0.320 123 F C -1.022 174.772 175.800 -0.010 0.000 1.091 123 F CA -1.339 56.664 58.000 0.005 0.000 0.962 123 F CB 1.332 40.362 39.000 0.049 0.000 1.363 123 F HN 0.442 nan 8.300 nan 0.000 0.482 124 N N 1.945 120.727 118.700 0.137 0.000 2.408 124 N HA 0.395 5.135 4.740 0.000 0.000 0.280 124 N C -1.613 173.932 175.510 0.059 0.000 1.002 124 N CA -0.440 52.596 53.050 -0.023 0.000 0.907 124 N CB 2.302 40.816 38.487 0.046 0.000 1.161 124 N HN 0.701 nan 8.380 nan 0.000 0.488 125 L N 3.345 124.503 121.223 -0.109 0.000 2.276 125 L HA 0.419 4.760 4.340 0.000 0.000 0.286 125 L C -1.280 175.508 176.870 -0.137 0.000 1.061 125 L CA -0.151 54.679 54.840 -0.017 0.000 0.807 125 L CB -0.101 41.942 42.059 -0.026 0.000 1.177 125 L HN 0.393 nan 8.230 nan 0.000 0.429 126 Y N 4.670 124.965 120.300 -0.008 0.000 2.598 126 Y HA 0.639 5.189 4.550 0.000 0.000 0.340 126 Y C -0.645 175.486 175.900 0.385 0.000 1.038 126 Y CA -0.351 57.877 58.100 0.213 0.000 1.100 126 Y CB 1.869 40.500 38.460 0.284 0.000 1.281 126 Y HN 0.614 nan 8.280 nan 0.000 0.488 127 Y N -0.571 120.022 120.300 0.488 0.000 2.597 127 Y HA 0.705 5.256 4.550 0.000 0.000 0.340 127 Y C -2.404 173.733 175.900 0.396 0.000 1.097 127 Y CA -1.555 56.811 58.100 0.444 0.000 1.037 127 Y CB 2.038 40.632 38.460 0.223 0.000 1.305 127 Y HN 0.562 nan 8.280 nan 0.000 0.463 128 Y N 1.682 121.935 120.300 -0.078 0.000 2.362 128 Y HA 0.400 4.950 4.550 0.000 0.000 0.326 128 Y C -1.283 174.540 175.900 -0.128 0.000 1.083 128 Y CA -1.256 56.597 58.100 -0.412 0.000 1.073 128 Y CB 1.931 39.874 38.460 -0.863 0.000 1.211 128 Y HN 0.814 nan 8.280 nan 0.000 0.433 129 E N 3.402 123.199 120.200 -0.671 0.000 2.313 129 E HA 0.428 4.778 4.350 0.000 0.000 0.276 129 E C -0.689 175.498 176.600 -0.688 0.000 1.031 129 E CA -0.232 55.888 56.400 -0.467 0.000 0.857 129 E CB 1.538 31.031 29.700 -0.346 0.000 1.040 129 E HN 0.579 nan 8.360 nan 0.000 0.408 130 T N 1.347 115.732 114.554 -0.281 0.000 2.894 130 T HA 0.096 4.446 4.350 0.000 0.000 0.309 130 T C -0.211 174.498 174.700 0.015 0.000 1.208 130 T CA -0.722 61.279 62.100 -0.165 0.000 1.016 130 T CB 1.385 70.220 68.868 -0.055 0.000 1.192 130 T HN 0.270 nan 8.240 nan 0.000 0.491 131 D N 1.066 121.388 120.400 -0.131 0.000 2.224 131 D HA 0.140 4.780 4.640 0.000 0.000 0.205 131 D C -0.273 175.546 176.300 -0.802 0.000 0.965 131 D CA 1.531 55.294 54.000 -0.394 0.000 0.852 131 D CB 0.188 40.689 40.800 -0.499 0.000 0.947 131 D HN 0.514 nan 8.370 nan 0.000 0.494 132 Y N -0.727 119.383 120.300 -0.316 0.000 2.597 132 Y HA 0.200 4.750 4.550 0.000 0.000 0.340 132 Y C -0.263 174.988 175.900 -1.082 0.000 1.097 132 Y CA -1.604 55.983 58.100 -0.854 0.000 1.037 132 Y CB 0.901 39.076 38.460 -0.476 0.000 1.305 132 Y HN -0.382 nan 8.280 nan 0.000 0.463 133 D N 0.980 120.646 120.400 -1.223 0.000 2.389 133 D HA 0.045 4.685 4.640 0.000 0.000 0.263 133 D C 0.897 177.132 176.300 -0.109 0.000 1.255 133 D CA 0.567 54.245 54.000 -0.536 0.000 0.914 133 D CB 0.840 41.481 40.800 -0.265 0.000 1.116 133 D HN 0.694 nan 8.370 nan 0.000 0.502 134 T N 0.954 115.581 114.554 0.121 0.000 3.086 134 T HA 0.469 4.819 4.350 0.000 0.000 0.250 134 T C 0.989 175.739 174.700 0.084 0.000 1.074 134 T CA 0.095 62.258 62.100 0.105 0.000 0.988 134 T CB -0.012 68.956 68.868 0.167 0.000 0.988 134 T HN 0.627 nan 8.240 nan 0.000 0.530 135 G N 1.340 110.206 108.800 0.111 0.000 2.423 135 G HA2 -0.025 3.935 3.960 0.000 0.000 0.684 135 G HA3 -0.025 3.935 3.960 0.000 0.000 0.684 135 G C -1.026 173.896 174.900 0.037 0.000 1.309 135 G CA -1.306 43.832 45.100 0.063 0.000 0.950 135 G HN 0.331 nan 8.290 nan 0.000 0.587 136 R N 1.021 121.539 120.500 0.029 0.000 3.268 136 R HA 0.353 4.693 4.340 0.000 0.000 0.217 136 R C -0.017 176.270 176.300 -0.021 0.000 1.568 136 R CA -0.147 55.961 56.100 0.013 0.000 1.322 136 R CB -0.100 30.227 30.300 0.046 0.000 1.280 136 R HN 0.470 nan 8.270 nan 0.000 0.667 137 N N 1.421 120.081 118.700 -0.066 0.000 2.371 137 N HA 0.263 5.003 4.740 0.000 0.000 0.280 137 N C -1.377 174.055 175.510 -0.130 0.000 1.084 137 N CA -0.575 52.426 53.050 -0.081 0.000 0.892 137 N CB 1.356 39.803 38.487 -0.066 0.000 1.653 137 N HN 0.174 nan 8.380 nan 0.000 0.480 138 I N 2.329 122.813 120.570 -0.143 0.000 2.337 138 I HA 0.336 4.506 4.170 0.000 0.000 0.285 138 I C 0.355 176.327 176.117 -0.241 0.000 1.041 138 I CA -0.561 60.619 61.300 -0.200 0.000 1.199 138 I CB 0.933 38.774 38.000 -0.265 0.000 1.370 138 I HN 0.311 nan 8.210 nan 0.000 0.470 139 R N 5.607 125.994 120.500 -0.190 0.000 2.296 139 R HA 0.179 4.519 4.340 0.000 0.000 0.327 139 R C 0.787 176.909 176.300 -0.296 0.000 1.137 139 R CA -0.159 55.797 56.100 -0.240 0.000 1.020 139 R CB 0.444 30.616 30.300 -0.213 0.000 1.110 139 R HN 0.607 nan 8.270 nan 0.000 0.499 140 E N 1.720 121.605 120.200 -0.526 0.000 2.118 140 E HA -0.234 4.116 4.350 0.000 0.000 0.195 140 E C 0.925 177.237 176.600 -0.481 0.000 0.992 140 E CA 1.157 57.012 56.400 -0.907 0.000 0.804 140 E CB 0.145 29.076 29.700 -1.283 0.000 0.741 140 E HN 0.581 nan 8.360 nan 0.000 0.458 141 N N 0.442 118.961 118.700 -0.301 0.000 2.364 141 N HA -0.113 4.627 4.740 0.000 0.000 0.183 141 N C 1.591 177.010 175.510 -0.151 0.000 1.022 141 N CA 0.756 53.704 53.050 -0.170 0.000 0.883 141 N CB -0.026 38.377 38.487 -0.139 0.000 0.965 141 N HN 0.222 nan 8.380 nan 0.000 0.438 142 L N -0.687 120.376 121.223 -0.266 0.000 2.395 142 L HA 0.002 4.342 4.340 0.000 0.000 0.218 142 L C 0.116 176.736 176.870 -0.417 0.000 1.130 142 L CA 0.226 54.780 54.840 -0.478 0.000 0.826 142 L CB -0.276 41.173 42.059 -1.016 0.000 0.941 142 L HN 0.047 nan 8.230 nan 0.000 0.451 143 Y N -0.247 119.935 120.300 -0.197 0.000 2.346 143 Y HA 0.209 4.759 4.550 0.000 0.000 0.330 143 Y C 0.291 176.383 175.900 0.320 0.000 1.178 143 Y CA -0.249 57.909 58.100 0.096 0.000 1.331 143 Y CB 0.808 39.354 38.460 0.143 0.000 1.253 143 Y HN -0.352 nan 8.280 nan 0.000 0.529 144 V N 4.193 124.398 119.914 0.485 0.000 2.417 144 V HA 0.238 4.358 4.120 0.000 0.000 0.291 144 V C -0.148 176.219 176.094 0.456 0.000 1.024 144 V CA -1.643 60.899 62.300 0.403 0.000 0.861 144 V CB 1.489 33.408 31.823 0.160 0.000 0.985 144 V HN 0.597 nan 8.190 nan 0.000 0.436 145 K N 3.313 123.782 120.400 0.116 0.000 2.412 145 K HA 0.314 4.634 4.320 0.000 0.000 0.281 145 K C 0.491 177.011 176.600 -0.134 0.000 1.027 145 K CA -0.049 55.987 56.287 -0.419 0.000 0.989 145 K CB 0.668 32.877 32.500 -0.485 0.000 0.935 145 K HN 0.604 nan 8.250 nan 0.000 0.475 146 I N 1.692 122.143 120.570 -0.198 0.000 2.364 146 I HA 0.035 4.205 4.170 0.000 0.000 0.241 146 I C 0.391 176.394 176.117 -0.189 0.000 1.082 146 I CA 0.487 61.670 61.300 -0.195 0.000 1.401 146 I CB 0.185 38.032 38.000 -0.255 0.000 1.126 146 I HN 0.700 nan 8.210 nan 0.000 0.429 147 D N -1.517 118.753 120.400 -0.216 0.000 2.694 147 D HA 0.175 4.815 4.640 0.000 0.000 0.260 147 D C -1.068 175.105 176.300 -0.213 0.000 1.250 147 D CA -0.349 53.542 54.000 -0.182 0.000 0.763 147 D CB 1.501 42.213 40.800 -0.147 0.000 1.311 147 D HN -0.216 nan 8.370 nan 0.000 0.420 148 T N 1.628 116.078 114.554 -0.173 0.000 2.884 148 T HA 0.412 4.762 4.350 0.000 0.000 0.298 148 T C 0.056 174.613 174.700 -0.237 0.000 0.998 148 T CA -0.285 61.704 62.100 -0.186 0.000 1.124 148 T CB 0.238 69.040 68.868 -0.110 0.000 0.931 148 T HN 0.155 nan 8.240 nan 0.000 0.531 149 I N 3.035 123.358 120.570 -0.412 0.000 2.354 149 I HA 0.532 4.702 4.170 0.000 0.000 0.286 149 I C 0.334 176.239 176.117 -0.353 0.000 1.007 149 I CA -0.982 60.006 61.300 -0.520 0.000 1.167 149 I CB 0.491 37.807 38.000 -1.139 0.000 1.320 149 I HN 0.637 nan 8.210 nan 0.000 0.458 150 A N 4.935 127.721 122.820 -0.057 0.000 2.340 150 A HA 0.897 5.217 4.320 0.000 0.000 0.331 150 A C 0.201 177.947 177.584 0.270 0.000 1.140 150 A CA -0.533 51.561 52.037 0.096 0.000 0.801 150 A CB 1.333 20.361 19.000 0.048 0.000 1.234 150 A HN 0.796 nan 8.150 nan 0.000 0.469 151 A N 1.246 124.247 122.820 0.301 0.000 2.346 151 A HA 0.478 4.798 4.320 0.000 0.000 0.252 151 A C -0.094 177.434 177.584 -0.093 0.000 1.089 151 A CA -0.312 51.812 52.037 0.146 0.000 0.797 151 A CB -0.191 18.904 19.000 0.159 0.000 1.047 151 A HN 0.818 nan 8.150 nan 0.000 0.494 152 D N 0.436 120.699 120.400 -0.228 0.000 2.419 152 D HA 0.021 4.661 4.640 0.000 0.000 0.236 152 D C 1.294 177.344 176.300 -0.417 0.000 1.165 152 D CA 0.037 53.880 54.000 -0.262 0.000 0.882 152 D CB 0.499 41.148 40.800 -0.251 0.000 1.201 152 D HN 0.641 nan 8.370 nan 0.000 0.443 153 E N 0.726 120.766 120.200 -0.266 0.000 2.130 153 E HA -0.188 4.162 4.350 0.000 0.000 0.196 153 E C 0.287 176.688 176.600 -0.333 0.000 0.998 153 E CA 0.818 57.078 56.400 -0.232 0.000 0.806 153 E CB 0.182 29.822 29.700 -0.100 0.000 0.738 153 E HN 0.275 nan 8.360 nan 0.000 0.459 154 S N -1.383 114.133 115.700 -0.307 0.000 2.541 154 S HA 0.285 4.755 4.470 0.000 0.000 0.283 154 S C 0.034 174.416 174.600 -0.363 0.000 1.196 154 S CA -0.641 57.430 58.200 -0.215 0.000 1.062 154 S CB 0.391 63.541 63.200 -0.084 0.000 1.009 154 S HN 0.130 nan 8.310 nan 0.000 0.502 155 F N 1.971 121.919 119.950 -0.002 0.000 2.678 155 F HA 0.221 4.748 4.527 0.000 0.000 0.305 155 F C 1.448 177.241 175.800 -0.011 0.000 1.090 155 F CA -0.219 57.779 58.000 -0.004 0.000 1.272 155 F CB 0.321 39.325 39.000 0.007 0.000 1.060 155 F HN 0.589 nan 8.300 nan 0.000 0.576 165 M N 1.893 121.504 119.600 0.020 0.000 2.249 165 M HA 0.024 4.504 4.480 0.000 0.000 0.340 165 M C 0.570 176.882 176.300 0.021 0.000 1.166 165 M CA 0.164 55.486 55.300 0.036 0.000 1.115 165 M CB 0.273 32.896 32.600 0.038 0.000 1.606 165 M HN 0.277 nan 8.290 nan 0.000 0.448 166 K N 3.371 123.790 120.400 0.031 0.000 2.383 166 K HA 0.170 4.490 4.320 0.000 0.000 0.286 166 K C -1.269 175.296 176.600 -0.060 0.000 1.051 166 K CA -0.155 56.118 56.287 -0.024 0.000 0.974 166 K CB 0.207 32.676 32.500 -0.052 0.000 0.968 166 K HN 0.463 nan 8.250 nan 0.000 0.475 167 L N 5.993 127.168 121.223 -0.081 0.000 2.261 167 L HA 0.326 4.666 4.340 0.000 0.000 0.289 167 L C -0.806 175.940 176.870 -0.207 0.000 1.059 167 L CA 0.162 54.929 54.840 -0.120 0.000 0.816 167 L CB 0.185 42.202 42.059 -0.069 0.000 1.191 167 L HN 0.655 nan 8.230 nan 0.000 0.431 168 N N 3.390 121.845 118.700 -0.409 0.000 2.529 168 N HA 0.288 5.028 4.740 0.000 0.000 0.278 168 N C -0.658 174.602 175.510 -0.416 0.000 1.146 168 N CA -0.130 52.587 53.050 -0.555 0.000 0.980 168 N CB 1.123 38.944 38.487 -1.111 0.000 1.124 168 N HN 0.550 nan 8.380 nan 0.000 0.458 169 T N 1.740 116.191 114.554 -0.172 0.000 2.840 169 T HA 0.282 4.632 4.350 0.000 0.000 0.287 169 T C -0.511 174.246 174.700 0.094 0.000 0.991 169 T CA -0.709 61.397 62.100 0.010 0.000 0.964 169 T CB 1.607 70.487 68.868 0.020 0.000 0.954 169 T HN 0.258 nan 8.240 nan 0.000 0.438 170 E N 2.363 122.702 120.200 0.232 0.000 2.210 170 E HA 0.536 4.886 4.350 0.000 0.000 0.266 170 E C -0.931 175.781 176.600 0.187 0.000 0.883 170 E CA -0.645 55.880 56.400 0.208 0.000 0.761 170 E CB 2.665 32.526 29.700 0.268 0.000 1.156 170 E HN 0.322 nan 8.360 nan 0.000 0.412 171 V N 3.793 123.794 119.914 0.145 0.000 2.495 171 V HA 0.504 4.624 4.120 0.000 0.000 0.298 171 V C -0.058 176.099 176.094 0.105 0.000 1.031 171 V CA -0.879 61.517 62.300 0.161 0.000 0.871 171 V CB 1.716 33.661 31.823 0.203 0.000 0.988 171 V HN 0.413 nan 8.190 nan 0.000 0.432 172 R N 2.894 123.433 120.500 0.065 0.000 2.621 172 R HA 0.504 4.844 4.340 0.000 0.000 0.292 172 R C -0.475 175.749 176.300 -0.127 0.000 0.969 172 R CA -0.710 55.369 56.100 -0.035 0.000 0.887 172 R CB 2.377 32.626 30.300 -0.086 0.000 1.180 172 R HN 1.011 nan 8.270 nan 0.000 0.450 173 E N 3.353 123.411 120.200 -0.236 0.000 2.151 173 E HA 0.563 4.914 4.350 0.000 0.000 0.275 173 E C -0.051 176.286 176.600 -0.439 0.000 0.936 173 E CA -0.747 55.343 56.400 -0.517 0.000 0.777 173 E CB 1.170 30.365 29.700 -0.843 0.000 1.108 173 E HN 0.569 nan 8.360 nan 0.000 0.401 174 I N -0.203 120.075 120.570 -0.486 0.000 3.264 174 I HA 0.908 5.078 4.170 0.000 0.000 0.309 174 I C 0.556 176.424 176.117 -0.414 0.000 1.099 174 I CA -0.613 60.410 61.300 -0.463 0.000 0.989 174 I CB 1.607 39.239 38.000 -0.612 0.000 1.250 174 I HN 0.867 nan 8.210 nan 0.000 0.478 175 G N 1.853 110.443 108.800 -0.348 0.000 2.698 175 G HA2 -0.090 3.870 3.960 0.000 0.000 0.225 175 G HA3 -0.090 3.870 3.960 0.000 0.000 0.225 175 G C -2.938 171.840 174.900 -0.203 0.000 1.345 175 G CA -0.710 44.230 45.100 -0.267 0.000 0.871 175 G HN 0.731 nan 8.290 nan 0.000 0.540 176 P HA 0.463 nan 4.420 nan 0.000 0.269 176 P C 0.178 177.386 177.300 -0.154 0.000 1.209 176 P CA -0.272 62.725 63.100 -0.171 0.000 0.776 176 P CB 0.375 31.995 31.700 -0.134 0.000 0.876 177 L N 1.425 122.544 121.223 -0.174 0.000 2.334 177 L HA 0.215 4.555 4.340 0.000 0.000 0.277 177 L C 1.489 178.288 176.870 -0.117 0.000 1.075 177 L CA -0.182 54.570 54.840 -0.147 0.000 0.804 177 L CB 1.121 43.065 42.059 -0.191 0.000 1.174 177 L HN 0.454 nan 8.230 nan 0.000 0.438 178 S N 0.586 116.226 115.700 -0.099 0.000 2.528 178 S HA 0.104 4.574 4.470 0.000 0.000 0.219 178 S C 0.616 175.162 174.600 -0.089 0.000 0.985 178 S CA -0.031 58.117 58.200 -0.086 0.000 0.914 178 S CB 0.096 63.252 63.200 -0.074 0.000 0.776 178 S HN 0.585 nan 8.310 nan 0.000 0.526 179 K N 0.632 120.972 120.400 -0.101 0.000 2.211 179 K HA 0.435 4.755 4.320 0.000 0.000 0.237 179 K C 0.296 176.850 176.600 -0.075 0.000 1.002 179 K CA -0.770 55.458 56.287 -0.099 0.000 0.885 179 K CB 0.956 33.381 32.500 -0.125 0.000 1.136 179 K HN -0.097 nan 8.250 nan 0.000 0.448 180 K N 0.119 120.482 120.400 -0.062 0.000 2.366 180 K HA 0.043 4.363 4.320 0.000 0.000 0.198 180 K C 0.714 177.329 176.600 0.025 0.000 1.044 180 K CA 0.377 56.652 56.287 -0.020 0.000 0.973 180 K CB 0.391 32.858 32.500 -0.053 0.000 0.767 180 K HN 0.699 nan 8.250 nan 0.000 0.475 181 G N 0.339 109.172 108.800 0.054 0.000 2.619 181 G HA2 0.551 4.511 3.960 0.000 0.000 0.305 181 G HA3 0.551 4.511 3.960 0.000 0.000 0.305 181 G C -1.677 173.187 174.900 -0.060 0.000 1.330 181 G CA -0.874 44.075 45.100 -0.251 0.000 0.789 181 G HN 0.138 nan 8.290 nan 0.000 0.487 182 F N -2.404 117.139 119.950 -0.677 0.000 2.770 182 F HA 0.719 5.246 4.527 0.000 0.000 0.313 182 F C -2.314 173.209 175.800 -0.462 0.000 1.154 182 F CA -1.845 55.912 58.000 -0.404 0.000 0.923 182 F CB 1.006 39.903 39.000 -0.171 0.000 1.301 182 F HN 0.528 nan 8.300 nan 0.000 0.449 183 Y N 2.078 122.409 120.300 0.053 0.000 2.446 183 Y HA 0.728 5.279 4.550 0.000 0.000 0.338 183 Y C -0.332 175.678 175.900 0.185 0.000 1.055 183 Y CA -1.066 57.040 58.100 0.010 0.000 1.101 183 Y CB 1.860 40.454 38.460 0.223 0.000 1.221 183 Y HN 0.511 nan 8.280 nan 0.000 0.460 184 L N 2.799 124.073 121.223 0.085 0.000 2.322 184 L HA 0.856 5.197 4.340 0.000 0.000 0.279 184 L C -0.255 176.356 176.870 -0.431 0.000 1.036 184 L CA -0.800 54.004 54.840 -0.060 0.000 0.807 184 L CB 1.465 43.408 42.059 -0.193 0.000 1.226 184 L HN 0.764 nan 8.230 nan 0.000 0.433 185 A N 2.699 125.212 122.820 -0.511 0.000 2.435 185 A HA 0.865 5.185 4.320 0.000 0.000 0.304 185 A C -1.410 175.648 177.584 -0.877 0.000 1.064 185 A CA -0.402 51.222 52.037 -0.688 0.000 0.727 185 A CB 1.125 19.899 19.000 -0.377 0.000 1.284 185 A HN 0.493 nan 8.150 nan 0.000 0.415 186 F N 0.773 120.580 119.950 -0.239 0.000 2.477 186 F HA 0.526 5.053 4.527 0.000 0.000 0.335 186 F C 0.289 175.918 175.800 -0.284 0.000 1.130 186 F CA -0.372 57.504 58.000 -0.205 0.000 0.948 186 F CB 2.110 40.845 39.000 -0.441 0.000 1.154 186 F HN 0.626 nan 8.300 nan 0.000 0.439 187 Q N 3.226 122.947 119.800 -0.131 0.000 2.325 187 Q HA 0.248 4.588 4.340 0.000 0.000 0.262 187 Q C -1.543 174.517 176.000 0.099 0.000 0.968 187 Q CA -0.696 54.849 55.803 -0.431 0.000 0.877 187 Q CB 1.692 29.762 28.738 -1.112 0.000 1.253 187 Q HN 0.788 nan 8.270 nan 0.000 0.448 188 D N 2.444 122.962 120.400 0.197 0.000 2.225 188 D HA 0.207 4.847 4.640 0.000 0.000 0.248 188 D C 0.339 176.648 176.300 0.016 0.000 1.096 188 D CA -0.594 53.460 54.000 0.091 0.000 0.863 188 D CB 1.477 42.147 40.800 -0.217 0.000 1.156 188 D HN 0.326 nan 8.370 nan 0.000 0.450 189 V N 1.222 121.159 119.914 0.038 0.000 3.276 189 V HA 0.635 4.755 4.120 0.000 0.000 0.319 189 V C 0.838 176.944 176.094 0.019 0.000 1.427 189 V CA 0.112 62.435 62.300 0.037 0.000 1.102 189 V CB -0.028 31.832 31.823 0.062 0.000 1.020 189 V HN 0.831 nan 8.190 nan 0.000 0.456 190 G N -0.376 108.418 108.800 -0.011 0.000 2.321 190 G HA2 0.427 4.387 3.960 0.000 0.000 0.177 190 G HA3 0.427 4.387 3.960 0.000 0.000 0.177 190 G C -0.190 174.701 174.900 -0.016 0.000 1.072 190 G CA 0.063 45.151 45.100 -0.020 0.000 0.768 190 G HN 1.354 nan 8.290 nan 0.000 0.481 191 A N -0.934 121.864 122.820 -0.035 0.000 2.387 191 A HA 0.821 5.141 4.320 0.000 0.000 0.303 191 A C 0.162 177.705 177.584 -0.068 0.000 1.145 191 A CA -0.251 51.781 52.037 -0.009 0.000 0.801 191 A CB 1.806 20.848 19.000 0.069 0.000 1.342 191 A HN 1.427 nan 8.150 nan 0.000 0.440 192 c N 2.149 120.733 118.600 -0.026 0.000 2.184 192 c HA 0.682 5.252 4.570 0.000 0.000 0.328 192 c C -0.595 173.490 174.090 -0.008 0.000 1.081 192 c CA -0.422 55.879 56.329 -0.047 0.000 1.533 192 c CB -2.822 39.670 42.510 -0.030 0.000 1.905 192 c HN 0.470 nan 8.230 nan 0.000 0.439 193 I N 4.300 124.823 120.570 -0.078 0.000 2.530 193 I HA 0.648 4.818 4.170 0.000 0.000 0.297 193 I C 0.183 176.305 176.117 0.009 0.000 1.011 193 I CA -0.426 60.866 61.300 -0.013 0.000 1.107 193 I CB 1.794 39.705 38.000 -0.147 0.000 1.285 193 I HN 0.550 nan 8.210 nan 0.000 0.436 194 A N 5.739 128.630 122.820 0.119 0.000 2.310 194 A HA 0.644 4.964 4.320 0.000 0.000 0.304 194 A C -1.036 176.670 177.584 0.202 0.000 1.231 194 A CA -0.475 51.647 52.037 0.142 0.000 0.799 194 A CB 0.961 20.019 19.000 0.096 0.000 1.162 194 A HN 0.621 nan 8.150 nan 0.000 0.486 195 L N 4.389 125.743 121.223 0.219 0.000 2.283 195 L HA 0.392 4.732 4.340 0.000 0.000 0.287 195 L C 0.407 177.356 176.870 0.132 0.000 1.073 195 L CA 0.470 55.383 54.840 0.121 0.000 0.822 195 L CB 1.054 43.032 42.059 -0.135 0.000 1.186 195 L HN 0.432 nan 8.230 nan 0.000 0.436 196 V N 2.796 122.795 119.914 0.142 0.000 3.125 196 V HA 0.255 4.375 4.120 0.000 0.000 0.249 196 V C 0.730 176.879 176.094 0.093 0.000 1.113 196 V CA 0.863 63.222 62.300 0.099 0.000 1.106 196 V CB 0.310 32.184 31.823 0.085 0.000 0.768 196 V HN 0.811 nan 8.190 nan 0.000 0.468 197 S N -0.626 115.151 115.700 0.128 0.000 2.543 197 S HA 0.632 5.102 4.470 0.000 0.000 0.273 197 S C -1.503 173.213 174.600 0.193 0.000 1.152 197 S CA -0.392 57.892 58.200 0.141 0.000 0.910 197 S CB 1.962 65.232 63.200 0.117 0.000 1.105 197 S HN -0.094 nan 8.310 nan 0.000 0.465 198 V N 5.197 125.261 119.914 0.250 0.000 2.482 198 V HA 0.573 4.693 4.120 0.000 0.000 0.295 198 V C -0.631 175.644 176.094 0.303 0.000 1.026 198 V CA -0.648 61.840 62.300 0.314 0.000 0.856 198 V CB 1.734 33.831 31.823 0.456 0.000 1.001 198 V HN 0.811 nan 8.190 nan 0.000 0.424 199 K N 3.585 124.164 120.400 0.300 0.000 2.397 199 K HA 0.800 5.121 4.320 0.000 0.000 0.253 199 K C -1.473 175.375 176.600 0.412 0.000 0.932 199 K CA -0.698 55.783 56.287 0.324 0.000 0.795 199 K CB 2.773 35.435 32.500 0.271 0.000 1.159 199 K HN 0.433 nan 8.250 nan 0.000 0.424 200 V N 4.340 124.478 119.914 0.374 0.000 2.487 200 V HA 0.529 4.650 4.120 0.000 0.000 0.298 200 V C -1.131 175.188 176.094 0.376 0.000 1.028 200 V CA -0.809 61.673 62.300 0.303 0.000 0.860 200 V CB 0.573 32.536 31.823 0.233 0.000 0.991 200 V HN 0.800 nan 8.190 nan 0.000 0.427 201 Y N 3.785 124.220 120.300 0.224 0.000 2.656 201 Y HA 0.850 5.400 4.550 0.000 0.000 0.334 201 Y C -1.211 174.891 175.900 0.338 0.000 1.179 201 Y CA -1.770 56.449 58.100 0.198 0.000 1.050 201 Y CB 1.510 40.022 38.460 0.086 0.000 1.308 201 Y HN 0.662 nan 8.280 nan 0.000 0.456 202 Y N -0.767 119.698 120.300 0.275 0.000 2.609 202 Y HA 0.825 5.375 4.550 0.000 0.000 0.342 202 Y C -1.247 174.800 175.900 0.245 0.000 1.058 202 Y CA -1.337 56.912 58.100 0.248 0.000 1.055 202 Y CB 1.581 40.114 38.460 0.121 0.000 1.292 202 Y HN 0.644 nan 8.280 nan 0.000 0.476 203 K N 1.031 121.626 120.400 0.326 0.000 2.156 203 K HA 0.716 5.036 4.320 0.000 0.000 0.254 203 K C -1.261 175.459 176.600 0.200 0.000 0.950 203 K CA -0.945 55.432 56.287 0.149 0.000 0.849 203 K CB 2.277 34.861 32.500 0.141 0.000 1.100 203 K HN 0.998 nan 8.250 nan 0.000 0.434 204 K N 0.000 120.454 120.400 0.089 0.000 2.780 204 K HA 0.000 4.320 4.320 0.000 0.000 0.191 204 K CA 0.000 56.359 56.287 0.120 0.000 0.838 204 K CB 0.000 32.548 32.500 0.080 0.000 1.064 204 K HN 0.000 nan 8.250 nan 0.000 0.543