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 2wo2_1_A DATA FIRST_RESID 28 DATA SEQUENCE TGEVTLLDSR SVQGELGWIA SPLEGGWEEV SIMDEKNTPI RTYQVcNVME DATA SEQUENCE PSQNNWLRTD WITREGAQRV YIEIKFTLRD cNSLPGVMGT cKETFNLYYY DATA SEQUENCE ESDNDKERFI RENQFVKIDT IAADESFTQV DIGDRIMKLN TEIRDVGPLS DATA SEQUENCE KKGFYLAFQD VGAcIALVSV RVFYKRTK 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 28 T HA 0.000 nan 4.350 nan 0.000 0.228 28 T C 0.000 174.636 174.700 -0.106 0.000 1.109 28 T CA 0.000 62.029 62.100 -0.118 0.000 1.349 28 T CB 0.000 68.818 68.868 -0.084 0.000 0.612 29 G N 1.925 110.653 108.800 -0.119 0.000 5.001 29 G HA2 0.592 4.552 3.960 -0.000 0.000 0.304 29 G HA3 0.592 4.552 3.960 -0.000 0.000 0.304 29 G C -0.587 174.244 174.900 -0.115 0.000 1.400 29 G CA -0.628 44.416 45.100 -0.093 0.000 1.029 29 G HN 0.761 nan 8.290 nan 0.000 0.584 30 E N -0.575 119.525 120.200 -0.166 0.000 2.388 30 E HA 0.355 4.704 4.350 -0.000 0.000 0.289 30 E C -1.578 174.868 176.600 -0.256 0.000 0.944 30 E CA -0.892 55.390 56.400 -0.198 0.000 0.792 30 E CB 1.702 31.254 29.700 -0.246 0.000 1.239 30 E HN -0.065 nan 8.360 nan 0.000 0.412 31 V N 2.151 121.809 119.914 -0.427 0.000 2.407 31 V HA 0.264 4.384 4.120 -0.000 0.000 0.278 31 V C 0.244 176.207 176.094 -0.218 0.000 1.037 31 V CA -0.477 61.568 62.300 -0.426 0.000 0.900 31 V CB 1.369 32.747 31.823 -0.742 0.000 0.983 31 V HN 0.757 nan 8.190 nan 0.000 0.459 32 T N 6.617 121.134 114.554 -0.062 0.000 2.779 32 T HA 0.306 4.656 4.350 -0.000 0.000 0.296 32 T C 1.157 175.913 174.700 0.093 0.000 0.938 32 T CA -0.017 62.119 62.100 0.060 0.000 1.119 32 T CB 0.604 69.494 68.868 0.037 0.000 0.891 32 T HN 0.463 nan 8.240 nan 0.000 0.526 33 L N 2.962 124.277 121.223 0.153 0.000 2.354 33 L HA 0.413 4.753 4.340 -0.000 0.000 0.212 33 L C 0.199 177.105 176.870 0.060 0.000 1.091 33 L CA 0.319 55.230 54.840 0.118 0.000 0.828 33 L CB 0.159 42.312 42.059 0.157 0.000 0.973 33 L HN 0.399 nan 8.230 nan 0.000 0.461 34 L N -0.750 120.535 121.223 0.103 0.000 2.549 34 L HA 0.493 4.833 4.340 -0.000 0.000 0.259 34 L C -2.114 174.850 176.870 0.156 0.000 0.934 34 L CA -0.307 54.599 54.840 0.109 0.000 0.865 34 L CB 2.174 44.282 42.059 0.082 0.000 1.352 34 L HN -0.244 nan 8.230 nan 0.000 0.410 35 D N 1.175 121.664 120.400 0.148 0.000 2.575 35 D HA 0.314 4.954 4.640 -0.000 0.000 0.250 35 D C 0.689 177.079 176.300 0.150 0.000 1.279 35 D CA 0.359 54.447 54.000 0.147 0.000 0.925 35 D CB 2.020 42.876 40.800 0.094 0.000 1.261 35 D HN 0.585 nan 8.370 nan 0.000 0.567 36 S N 3.434 119.249 115.700 0.192 0.000 2.442 36 S HA -0.153 4.317 4.470 -0.000 0.000 0.236 36 S C 1.565 176.187 174.600 0.036 0.000 1.007 36 S CA 0.571 58.853 58.200 0.136 0.000 0.965 36 S CB -0.051 63.237 63.200 0.147 0.000 0.773 36 S HN 0.499 nan 8.310 nan 0.000 0.504 37 R N 1.627 122.154 120.500 0.045 0.000 2.189 37 R HA 0.020 4.360 4.340 -0.000 0.000 0.218 37 R C 2.636 178.940 176.300 0.007 0.000 1.074 37 R CA 1.255 57.363 56.100 0.012 0.000 0.991 37 R CB -0.468 29.842 30.300 0.017 0.000 0.883 37 R HN 0.719 nan 8.270 nan 0.000 0.457 38 S N 0.093 115.809 115.700 0.025 0.000 2.461 38 S HA 0.015 4.485 4.470 -0.000 0.000 0.228 38 S C 0.986 175.594 174.600 0.013 0.000 1.005 38 S CA -0.039 58.173 58.200 0.021 0.000 0.942 38 S CB 0.025 63.245 63.200 0.034 0.000 0.776 38 S HN -0.059 nan 8.310 nan 0.000 0.514 39 V N 2.846 122.765 119.914 0.009 0.000 2.439 39 V HA 0.148 4.268 4.120 -0.000 0.000 0.271 39 V C 0.968 177.044 176.094 -0.031 0.000 1.040 39 V CA 0.060 62.356 62.300 -0.007 0.000 1.002 39 V CB 0.791 32.602 31.823 -0.020 0.000 1.000 39 V HN 0.507 nan 8.190 nan 0.000 0.477 40 Q N 3.427 123.214 119.800 -0.022 0.000 2.349 40 Q HA 0.133 4.473 4.340 -0.000 0.000 0.209 40 Q C 1.972 177.950 176.000 -0.036 0.000 0.920 40 Q CA 0.771 56.557 55.803 -0.029 0.000 0.901 40 Q CB 0.257 28.985 28.738 -0.017 0.000 1.021 40 Q HN 0.928 nan 8.270 nan 0.000 0.519 41 G N 2.119 110.901 108.800 -0.030 0.000 2.629 41 G HA2 -0.045 3.914 3.960 -0.000 0.000 0.213 41 G HA3 -0.045 3.914 3.960 -0.000 0.000 0.213 41 G C 0.148 175.015 174.900 -0.056 0.000 1.425 41 G CA 0.355 45.437 45.100 -0.031 0.000 0.929 41 G HN 0.357 nan 8.290 nan 0.000 0.527 42 E N -1.280 118.886 120.200 -0.057 0.000 2.392 42 E HA 0.393 4.743 4.350 -0.000 0.000 0.279 42 E C 0.391 176.926 176.600 -0.109 0.000 0.964 42 E CA -0.730 55.609 56.400 -0.102 0.000 0.777 42 E CB 1.263 30.909 29.700 -0.089 0.000 1.249 42 E HN 0.120 nan 8.360 nan 0.000 0.449 43 L N 1.683 122.765 121.223 -0.235 0.000 2.056 43 L HA 0.107 4.447 4.340 -0.000 0.000 0.207 43 L C 1.560 178.352 176.870 -0.130 0.000 1.078 43 L CA 1.221 55.849 54.840 -0.354 0.000 0.749 43 L CB -0.647 40.813 42.059 -0.997 0.000 0.901 43 L HN 1.038 nan 8.230 nan 0.000 0.433 44 G N -0.540 108.231 108.800 -0.048 0.000 2.366 44 G HA2 -0.239 3.721 3.960 -0.000 0.000 0.299 44 G HA3 -0.239 3.721 3.960 -0.000 0.000 0.299 44 G C -0.271 174.821 174.900 0.320 0.000 1.020 44 G CA -0.250 44.931 45.100 0.136 0.000 1.026 44 G HN 0.133 nan 8.290 nan 0.000 0.512 45 W N -0.089 121.357 121.300 0.242 0.000 2.184 45 W HA 0.573 5.234 4.660 0.000 0.000 0.338 45 W C 1.324 177.884 176.519 0.067 0.000 1.257 45 W CA -1.695 55.719 57.345 0.117 0.000 1.243 45 W CB 0.183 29.642 29.460 -0.001 0.000 1.122 45 W HN 0.493 nan 8.180 nan 0.000 0.585 46 I N 1.216 121.939 120.570 0.256 0.000 2.519 46 I HA 0.692 4.862 4.170 -0.000 0.000 0.287 46 I C -0.132 176.052 176.117 0.112 0.000 1.047 46 I CA -0.444 60.948 61.300 0.153 0.000 1.381 46 I CB 1.080 39.135 38.000 0.091 0.000 1.417 46 I HN 0.304 nan 8.210 nan 0.000 0.540 47 A N 4.313 127.213 122.820 0.133 0.000 2.449 47 A HA 0.662 4.982 4.320 -0.000 0.000 0.302 47 A C -0.740 176.951 177.584 0.179 0.000 1.048 47 A CA -0.567 51.564 52.037 0.157 0.000 0.708 47 A CB 1.841 20.961 19.000 0.200 0.000 1.274 47 A HN 0.741 nan 8.150 nan 0.000 0.410 48 S N 3.358 119.191 115.700 0.221 0.000 2.707 48 S HA 0.691 5.161 4.470 -0.000 0.000 0.312 48 S C -2.771 171.973 174.600 0.239 0.000 1.116 48 S CA -1.443 56.870 58.200 0.188 0.000 1.078 48 S CB 0.981 64.252 63.200 0.118 0.000 0.997 48 S HN 0.567 nan 8.310 nan 0.000 0.477 49 P HA 0.130 nan 4.420 nan 0.000 0.272 49 P C 0.765 178.156 177.300 0.151 0.000 1.230 49 P CA -0.597 62.583 63.100 0.132 0.000 0.788 49 P CB 0.693 32.453 31.700 0.100 0.000 0.949 50 L N 0.495 121.795 121.223 0.128 0.000 2.217 50 L HA 0.093 4.433 4.340 -0.000 0.000 0.211 50 L C 0.589 177.540 176.870 0.135 0.000 1.107 50 L CA 1.687 56.610 54.840 0.139 0.000 0.783 50 L CB -0.627 41.502 42.059 0.118 0.000 0.919 50 L HN 0.416 nan 8.230 nan 0.000 0.442 51 E N -2.386 117.879 120.200 0.108 0.000 2.293 51 E HA 0.533 4.883 4.350 -0.000 0.000 0.270 51 E C 0.359 177.005 176.600 0.076 0.000 0.879 51 E CA -0.004 56.451 56.400 0.092 0.000 0.756 51 E CB 1.479 31.221 29.700 0.070 0.000 1.208 51 E HN 0.039 nan 8.360 nan 0.000 0.428 52 G N 1.582 110.422 108.800 0.065 0.000 2.175 52 G HA2 -0.227 3.733 3.960 -0.000 0.000 0.244 52 G HA3 -0.227 3.733 3.960 -0.000 0.000 0.244 52 G C 0.459 175.374 174.900 0.024 0.000 0.982 52 G CA 0.016 45.139 45.100 0.038 0.000 0.641 52 G HN 0.781 nan 8.290 nan 0.000 0.527 53 G N -0.895 107.939 108.800 0.056 0.000 3.341 53 G HA2 0.492 4.452 3.960 -0.000 0.000 0.177 53 G HA3 0.492 4.452 3.960 -0.000 0.000 0.177 53 G C -0.098 174.823 174.900 0.036 0.000 1.236 53 G CA -0.491 44.618 45.100 0.015 0.000 0.888 53 G HN 0.313 nan 8.290 nan 0.000 0.644 54 W N 2.177 123.528 121.300 0.085 0.000 2.231 54 W HA 0.420 5.079 4.660 -0.001 0.000 0.341 54 W C 0.685 177.339 176.519 0.226 0.000 1.298 54 W CA 0.299 57.721 57.345 0.129 0.000 1.266 54 W CB 0.325 29.821 29.460 0.059 0.000 1.172 54 W HN 0.534 nan 8.180 nan 0.000 0.568 55 E N 0.657 121.186 120.200 0.549 0.000 2.383 55 E HA 0.382 4.732 4.350 -0.000 0.000 0.275 55 E C -1.555 175.130 176.600 0.142 0.000 0.918 55 E CA -1.212 55.394 56.400 0.343 0.000 0.764 55 E CB 1.881 31.677 29.700 0.159 0.000 1.252 55 E HN 0.435 nan 8.360 nan 0.000 0.449 56 E N 1.626 121.738 120.200 -0.146 0.000 2.197 56 E HA 0.452 4.802 4.350 -0.000 0.000 0.281 56 E C -1.225 175.210 176.600 -0.275 0.000 0.995 56 E CA -0.787 55.273 56.400 -0.568 0.000 0.808 56 E CB 1.535 30.832 29.700 -0.672 0.000 1.093 56 E HN 0.386 nan 8.360 nan 0.000 0.394 57 V N 2.190 121.946 119.914 -0.264 0.000 3.087 57 V HA 0.314 4.434 4.120 -0.000 0.000 0.306 57 V C -0.447 175.554 176.094 -0.154 0.000 1.187 57 V CA -1.033 61.177 62.300 -0.151 0.000 0.999 57 V CB 2.293 34.067 31.823 -0.082 0.000 1.049 57 V HN 0.660 nan 8.190 nan 0.000 0.431 58 S N 2.770 118.403 115.700 -0.111 0.000 2.616 58 S HA 0.841 5.310 4.470 -0.000 0.000 0.277 58 S C -0.291 174.266 174.600 -0.071 0.000 1.234 58 S CA -0.416 57.726 58.200 -0.097 0.000 1.028 58 S CB 1.187 64.338 63.200 -0.081 0.000 0.988 58 S HN 0.738 nan 8.310 nan 0.000 0.522 59 I N -1.817 118.713 120.570 -0.066 0.000 3.174 59 I HA 0.613 4.783 4.170 -0.000 0.000 0.313 59 I C -1.173 174.915 176.117 -0.049 0.000 1.155 59 I CA -1.263 60.005 61.300 -0.053 0.000 0.977 59 I CB 1.528 39.496 38.000 -0.053 0.000 1.248 59 I HN 0.291 nan 8.210 nan 0.000 0.453 60 M N 3.777 123.350 119.600 -0.044 0.000 2.061 60 M HA 0.302 4.782 4.480 -0.000 0.000 0.346 60 M C -0.630 175.644 176.300 -0.044 0.000 1.112 60 M CA -0.420 54.856 55.300 -0.040 0.000 1.021 60 M CB 0.313 32.892 32.600 -0.035 0.000 1.530 60 M HN 0.774 nan 8.290 nan 0.000 0.437 61 D N 2.821 123.197 120.400 -0.040 0.000 2.440 61 D HA 0.081 4.721 4.640 -0.000 0.000 0.269 61 D C 0.816 177.092 176.300 -0.040 0.000 1.249 61 D CA -0.200 53.776 54.000 -0.041 0.000 1.055 61 D CB 0.496 41.276 40.800 -0.034 0.000 1.104 61 D HN 0.651 nan 8.370 nan 0.000 0.561 62 E N -0.395 119.782 120.200 -0.039 0.000 2.160 62 E HA -0.207 4.143 4.350 -0.000 0.000 0.195 62 E C 0.977 177.558 176.600 -0.031 0.000 0.991 62 E CA 0.877 57.255 56.400 -0.037 0.000 0.810 62 E CB -0.322 29.357 29.700 -0.035 0.000 0.742 62 E HN 0.276 nan 8.360 nan 0.000 0.466 63 K N 0.809 121.192 120.400 -0.028 0.000 2.469 63 K HA 0.085 4.405 4.320 -0.000 0.000 0.201 63 K C -0.213 176.372 176.600 -0.024 0.000 1.028 63 K CA -0.110 56.162 56.287 -0.025 0.000 1.170 63 K CB -0.064 32.422 32.500 -0.023 0.000 0.874 63 K HN 0.070 nan 8.250 nan 0.000 0.507 64 N N 1.379 120.063 118.700 -0.027 0.000 2.725 64 N HA -0.129 4.610 4.740 -0.000 0.000 0.251 64 N C -1.053 174.442 175.510 -0.025 0.000 1.031 64 N CA 1.101 54.135 53.050 -0.026 0.000 0.720 64 N CB -1.562 36.911 38.487 -0.023 0.000 0.930 64 N HN 0.162 nan 8.380 nan 0.000 0.543 65 T N 0.754 115.292 114.554 -0.027 0.000 2.848 65 T HA 0.429 4.779 4.350 -0.000 0.000 0.285 65 T C -2.604 172.078 174.700 -0.031 0.000 0.995 65 T CA -1.190 60.895 62.100 -0.026 0.000 0.970 65 T CB 3.042 71.896 68.868 -0.023 0.000 0.976 65 T HN -0.090 nan 8.240 nan 0.000 0.441 66 P HA 0.359 nan 4.420 nan 0.000 0.276 66 P C -0.688 176.585 177.300 -0.044 0.000 1.243 66 P CA -0.309 62.768 63.100 -0.039 0.000 0.768 66 P CB 0.303 31.981 31.700 -0.038 0.000 0.856 67 I N 0.417 120.955 120.570 -0.054 0.000 3.206 67 I HA 0.659 4.829 4.170 -0.000 0.000 0.313 67 I C -0.398 175.663 176.117 -0.095 0.000 1.103 67 I CA -1.712 59.550 61.300 -0.063 0.000 0.985 67 I CB 2.342 40.313 38.000 -0.048 0.000 1.240 67 I HN -0.029 nan 8.210 nan 0.000 0.464 68 R N 2.123 122.549 120.500 -0.124 0.000 2.338 68 R HA 0.544 4.884 4.340 -0.000 0.000 0.317 68 R C -0.687 175.475 176.300 -0.230 0.000 0.968 68 R CA -0.327 55.651 56.100 -0.202 0.000 0.849 68 R CB 1.725 31.879 30.300 -0.243 0.000 1.128 68 R HN 0.968 nan 8.270 nan 0.000 0.448 69 T N -0.803 113.594 114.554 -0.261 0.000 2.901 69 T HA 0.602 4.952 4.350 -0.000 0.000 0.293 69 T C -0.932 173.587 174.700 -0.302 0.000 1.084 69 T CA -0.657 61.327 62.100 -0.193 0.000 1.008 69 T CB 1.556 70.373 68.868 -0.085 0.000 1.170 69 T HN 0.354 nan 8.240 nan 0.000 0.509 70 Y N 0.847 121.118 120.300 -0.049 0.000 2.425 70 Y HA 0.579 5.129 4.550 0.000 0.000 0.344 70 Y C -0.018 176.038 175.900 0.260 0.000 0.969 70 Y CA -0.546 57.598 58.100 0.073 0.000 1.052 70 Y CB 2.326 40.776 38.460 -0.017 0.000 1.215 70 Y HN 0.947 nan 8.280 nan 0.000 0.451 71 Q N 1.426 121.534 119.800 0.514 0.000 2.462 71 Q HA 0.870 5.210 4.340 -0.000 0.000 0.285 71 Q C -2.293 173.741 176.000 0.056 0.000 1.035 71 Q CA -1.213 54.755 55.803 0.277 0.000 0.799 71 Q CB 3.080 31.893 28.738 0.126 0.000 1.452 71 Q HN 0.491 nan 8.270 nan 0.000 0.404 72 V N 0.221 119.970 119.914 -0.276 0.000 2.969 72 V HA 0.596 4.716 4.120 -0.000 0.000 0.304 72 V C -1.900 174.023 176.094 -0.284 0.000 1.192 72 V CA -0.382 61.674 62.300 -0.407 0.000 0.962 72 V CB 2.204 33.461 31.823 -0.942 0.000 1.045 72 V HN 1.068 nan 8.190 nan 0.000 0.428 73 c N 6.047 124.537 118.600 -0.184 0.000 3.319 73 c HA 0.493 5.063 4.570 -0.000 0.000 0.200 73 c C -0.070 173.961 174.090 -0.098 0.000 1.332 73 c CA -0.582 55.674 56.329 -0.122 0.000 1.170 73 c CB -1.044 41.423 42.510 -0.072 0.000 1.855 73 c HN 0.853 nan 8.230 nan 0.000 0.593 74 N N 1.348 119.979 118.700 -0.116 0.000 2.920 74 N HA 0.087 4.827 4.740 -0.000 0.000 0.310 74 N C 1.503 176.975 175.510 -0.064 0.000 1.384 74 N CA 0.181 53.183 53.050 -0.080 0.000 1.083 74 N CB 0.895 39.332 38.487 -0.083 0.000 1.389 74 N HN 0.687 nan 8.380 nan 0.000 0.521 75 V N -2.295 117.584 119.914 -0.058 0.000 2.548 75 V HA -0.050 4.070 4.120 -0.000 0.000 0.249 75 V C 1.686 177.761 176.094 -0.032 0.000 1.055 75 V CA 1.227 63.500 62.300 -0.045 0.000 1.065 75 V CB -0.457 31.339 31.823 -0.045 0.000 0.681 75 V HN 0.274 nan 8.190 nan 0.000 0.462 76 M N 0.100 119.682 119.600 -0.029 0.000 2.595 76 M HA 0.201 4.681 4.480 -0.000 0.000 0.248 76 M C 0.855 177.145 176.300 -0.016 0.000 1.119 76 M CA 0.597 55.885 55.300 -0.020 0.000 1.079 76 M CB 0.084 32.673 32.600 -0.019 0.000 1.472 76 M HN 0.488 nan 8.290 nan 0.000 0.501 77 E N 2.100 122.289 120.200 -0.019 0.000 2.197 77 E HA 0.256 4.606 4.350 -0.000 0.000 0.281 77 E C -2.241 174.354 176.600 -0.009 0.000 0.995 77 E CA -2.183 54.209 56.400 -0.013 0.000 0.808 77 E CB 1.484 31.174 29.700 -0.015 0.000 1.093 77 E HN -0.038 nan 8.360 nan 0.000 0.394 78 P HA 0.105 nan 4.420 nan 0.000 0.278 78 P C -0.875 176.430 177.300 0.009 0.000 1.266 78 P CA -0.371 62.731 63.100 0.003 0.000 0.807 78 P CB 0.821 32.524 31.700 0.005 0.000 1.094 79 S N -1.550 114.160 115.700 0.016 0.000 3.711 79 S HA -0.127 4.343 4.470 -0.000 0.000 0.374 79 S C 0.227 174.846 174.600 0.033 0.000 0.969 79 S CA 0.398 58.614 58.200 0.027 0.000 1.198 79 S CB -1.724 61.492 63.200 0.027 0.000 0.903 79 S HN 0.528 nan 8.310 nan 0.000 0.493 80 Q N 1.241 121.055 119.800 0.023 0.000 2.288 80 Q HA 0.458 4.798 4.340 -0.000 0.000 0.254 80 Q C 0.446 176.475 176.000 0.048 0.000 0.932 80 Q CA 0.012 55.827 55.803 0.019 0.000 0.902 80 Q CB 0.930 29.657 28.738 -0.018 0.000 1.203 80 Q HN 0.504 nan 8.270 nan 0.000 0.415 81 N N 2.836 121.586 118.700 0.083 0.000 2.716 81 N HA 0.083 4.822 4.740 -0.000 0.000 0.245 81 N C -1.611 174.039 175.510 0.234 0.000 1.495 81 N CA -0.176 52.972 53.050 0.162 0.000 0.759 81 N CB 0.347 38.976 38.487 0.237 0.000 1.261 81 N HN 0.297 nan 8.380 nan 0.000 0.515 82 N N 1.297 120.062 118.700 0.108 0.000 2.426 82 N HA 0.234 4.974 4.740 -0.000 0.000 0.257 82 N C -0.952 174.752 175.510 0.324 0.000 1.002 82 N CA -0.036 53.131 53.050 0.196 0.000 0.942 82 N CB 0.605 39.057 38.487 -0.059 0.000 1.112 82 N HN 0.328 nan 8.380 nan 0.000 0.499 83 W N 2.177 123.643 121.300 0.276 0.000 2.520 83 W HA 0.483 5.143 4.660 -0.000 0.000 0.323 83 W C -0.072 176.485 176.519 0.064 0.000 1.062 83 W CA -0.681 56.745 57.345 0.135 0.000 1.215 83 W CB 0.940 30.360 29.460 -0.067 0.000 1.340 83 W HN 0.226 nan 8.180 nan 0.000 0.516 84 L N 4.535 125.725 121.223 -0.056 0.000 2.365 84 L HA 0.673 5.013 4.340 -0.000 0.000 0.273 84 L C -0.912 175.861 176.870 -0.163 0.000 1.000 84 L CA -1.147 53.504 54.840 -0.314 0.000 0.819 84 L CB 1.538 42.949 42.059 -1.080 0.000 1.284 84 L HN 0.386 nan 8.230 nan 0.000 0.418 85 R N 2.463 122.884 120.500 -0.132 0.000 2.533 85 R HA 0.430 4.769 4.340 -0.000 0.000 0.288 85 R C -0.843 175.294 176.300 -0.272 0.000 1.039 85 R CA -0.065 55.941 56.100 -0.157 0.000 0.909 85 R CB 1.600 31.860 30.300 -0.067 0.000 1.195 85 R HN 0.942 nan 8.270 nan 0.000 0.438 86 T N 0.281 114.500 114.554 -0.559 0.000 2.748 86 T HA 0.160 4.510 4.350 -0.000 0.000 0.304 86 T C 0.352 174.853 174.700 -0.331 0.000 1.041 86 T CA -0.475 60.944 62.100 -1.135 0.000 1.033 86 T CB 0.578 68.842 68.868 -1.008 0.000 0.995 86 T HN 0.387 nan 8.240 nan 0.000 0.536 87 D N -0.296 119.964 120.400 -0.234 0.000 2.363 87 D HA 0.154 4.794 4.640 -0.000 0.000 0.240 87 D C -0.409 175.934 176.300 0.071 0.000 1.236 87 D CA -0.379 53.715 54.000 0.158 0.000 0.927 87 D CB 0.109 41.055 40.800 0.243 0.000 1.150 87 D HN 0.720 nan 8.370 nan 0.000 0.458 88 W N 1.037 122.255 121.300 -0.137 0.000 2.264 88 W HA 0.222 4.882 4.660 -0.000 0.000 0.331 88 W C -0.557 175.688 176.519 -0.456 0.000 1.364 88 W CA -0.043 56.906 57.345 -0.660 0.000 1.253 88 W CB 0.054 29.224 29.460 -0.483 0.000 1.215 88 W HN 0.139 nan 8.180 nan 0.000 0.561 89 I N 6.901 126.742 120.570 -1.215 0.000 2.362 89 I HA 0.174 4.344 4.170 -0.000 0.000 0.289 89 I C 0.627 175.892 176.117 -1.421 0.000 0.994 89 I CA -0.986 59.643 61.300 -1.118 0.000 1.158 89 I CB 1.262 38.575 38.000 -1.146 0.000 1.315 89 I HN 0.408 nan 8.210 nan 0.000 0.451 90 T N 2.093 115.998 114.554 -1.081 0.000 2.901 90 T HA 0.259 4.609 4.350 -0.000 0.000 0.301 90 T C 0.991 175.502 174.700 -0.315 0.000 1.012 90 T CA -0.431 61.181 62.100 -0.814 0.000 1.135 90 T CB 1.281 69.894 68.868 -0.425 0.000 0.936 90 T HN 0.580 nan 8.240 nan 0.000 0.539 91 R N 0.939 121.350 120.500 -0.149 0.000 2.115 91 R HA -0.019 4.320 4.340 -0.000 0.000 0.226 91 R C 0.429 176.698 176.300 -0.051 0.000 1.100 91 R CA 0.626 56.724 56.100 -0.003 0.000 0.980 91 R CB -0.155 30.130 30.300 -0.025 0.000 0.875 91 R HN 0.747 nan 8.270 nan 0.000 0.445 92 E N -0.929 119.236 120.200 -0.058 0.000 2.389 92 E HA -0.207 4.143 4.350 -0.000 0.000 0.243 92 E C 0.579 177.090 176.600 -0.148 0.000 1.154 92 E CA 1.023 57.388 56.400 -0.058 0.000 0.723 92 E CB -1.978 27.736 29.700 0.024 0.000 1.261 92 E HN 0.686 nan 8.360 nan 0.000 0.390 93 G N -1.125 107.606 108.800 -0.115 0.000 2.175 93 G HA2 -0.314 3.646 3.960 -0.000 0.000 0.265 93 G HA3 -0.314 3.646 3.960 -0.000 0.000 0.265 93 G C 0.426 175.210 174.900 -0.192 0.000 0.979 93 G CA 0.802 45.829 45.100 -0.122 0.000 0.663 93 G HN 1.096 nan 8.290 nan 0.000 0.533 94 A N 0.283 122.927 122.820 -0.293 0.000 2.302 94 A HA 0.637 4.957 4.320 -0.000 0.000 0.295 94 A C 1.312 178.779 177.584 -0.195 0.000 1.235 94 A CA 0.750 52.585 52.037 -0.338 0.000 0.876 94 A CB 0.393 19.021 19.000 -0.620 0.000 1.133 94 A HN 0.833 nan 8.150 nan 0.000 0.533 95 Q N 2.401 122.111 119.800 -0.150 0.000 2.245 95 Q HA -0.050 4.290 4.340 -0.000 0.000 0.201 95 Q C 0.843 176.744 176.000 -0.165 0.000 0.955 95 Q CA 0.935 56.657 55.803 -0.135 0.000 0.870 95 Q CB 0.032 28.710 28.738 -0.099 0.000 0.945 95 Q HN 0.657 nan 8.270 nan 0.000 0.461 96 R N 0.840 121.254 120.500 -0.142 0.000 2.343 96 R HA 0.517 4.857 4.340 -0.000 0.000 0.320 96 R C -1.793 174.411 176.300 -0.159 0.000 0.956 96 R CA -0.426 55.562 56.100 -0.187 0.000 0.836 96 R CB 1.825 32.046 30.300 -0.133 0.000 1.151 96 R HN 0.015 nan 8.270 nan 0.000 0.450 97 V N 5.358 125.084 119.914 -0.315 0.000 2.604 97 V HA 0.434 4.554 4.120 -0.000 0.000 0.305 97 V C -1.132 174.697 176.094 -0.443 0.000 1.043 97 V CA -0.748 61.410 62.300 -0.237 0.000 0.888 97 V CB 1.741 33.415 31.823 -0.248 0.000 0.995 97 V HN 0.664 nan 8.190 nan 0.000 0.429 98 Y N 4.147 124.148 120.300 -0.499 0.000 2.361 98 Y HA 0.678 5.228 4.550 -0.000 0.000 0.332 98 Y C 0.140 175.699 175.900 -0.568 0.000 1.101 98 Y CA -0.770 56.927 58.100 -0.672 0.000 1.137 98 Y CB 1.609 39.346 38.460 -1.204 0.000 1.207 98 Y HN 0.416 nan 8.280 nan 0.000 0.463 99 I N 2.633 123.122 120.570 -0.135 0.000 2.420 99 I HA 0.249 4.419 4.170 -0.000 0.000 0.282 99 I C -0.541 175.686 176.117 0.184 0.000 1.019 99 I CA -0.586 60.743 61.300 0.047 0.000 1.130 99 I CB 1.452 39.479 38.000 0.046 0.000 1.262 99 I HN 0.558 nan 8.210 nan 0.000 0.454 100 E N 7.554 127.939 120.200 0.309 0.000 2.115 100 E HA 0.513 4.863 4.350 -0.000 0.000 0.282 100 E C -1.146 175.647 176.600 0.322 0.000 0.987 100 E CA -0.583 56.024 56.400 0.344 0.000 0.797 100 E CB 1.113 31.061 29.700 0.414 0.000 1.086 100 E HN 0.539 nan 8.360 nan 0.000 0.397 101 I N 4.887 125.665 120.570 0.347 0.000 2.382 101 I HA 0.271 4.440 4.170 -0.000 0.000 0.286 101 I C -0.269 176.128 176.117 0.466 0.000 1.002 101 I CA -0.617 60.923 61.300 0.400 0.000 1.135 101 I CB 1.510 39.792 38.000 0.470 0.000 1.288 101 I HN 0.259 nan 8.210 nan 0.000 0.448 102 K N 7.366 127.975 120.400 0.348 0.000 2.240 102 K HA 0.657 4.977 4.320 -0.000 0.000 0.271 102 K C -1.043 175.748 176.600 0.318 0.000 1.018 102 K CA -0.432 56.011 56.287 0.260 0.000 0.874 102 K CB 1.262 33.837 32.500 0.125 0.000 1.098 102 K HN 0.490 nan 8.250 nan 0.000 0.458 103 F N -1.232 118.780 119.950 0.103 0.000 2.662 103 F HA 0.609 5.135 4.527 -0.000 0.000 0.312 103 F C -0.616 175.246 175.800 0.104 0.000 1.113 103 F CA -1.057 56.999 58.000 0.092 0.000 0.951 103 F CB 1.495 40.566 39.000 0.117 0.000 1.344 103 F HN 0.371 nan 8.300 nan 0.000 0.462 104 T N 0.321 114.996 114.554 0.203 0.000 2.907 104 T HA 0.736 5.086 4.350 -0.000 0.000 0.292 104 T C -1.778 173.144 174.700 0.370 0.000 1.043 104 T CA -0.745 61.458 62.100 0.170 0.000 1.003 104 T CB 1.932 70.835 68.868 0.058 0.000 1.084 104 T HN 0.985 nan 8.240 nan 0.000 0.483 105 L N 1.948 123.404 121.223 0.388 0.000 2.342 105 L HA 0.698 5.038 4.340 -0.000 0.000 0.276 105 L C -0.247 176.693 176.870 0.118 0.000 0.997 105 L CA -0.772 54.239 54.840 0.284 0.000 0.838 105 L CB 1.548 43.752 42.059 0.242 0.000 1.224 105 L HN 0.797 nan 8.230 nan 0.000 0.416 106 R N 2.936 123.367 120.500 -0.115 0.000 2.347 106 R HA 0.177 4.517 4.340 -0.000 0.000 0.304 106 R C -0.559 175.528 176.300 -0.355 0.000 1.072 106 R CA -0.126 55.558 56.100 -0.694 0.000 0.980 106 R CB 0.174 30.159 30.300 -0.525 0.000 0.986 106 R HN 0.641 nan 8.270 nan 0.000 0.448 107 D N 3.412 123.585 120.400 -0.378 0.000 2.451 107 D HA -0.090 4.550 4.640 -0.000 0.000 0.254 107 D C 1.141 177.350 176.300 -0.151 0.000 1.204 107 D CA 0.016 53.904 54.000 -0.187 0.000 0.896 107 D CB 0.425 41.131 40.800 -0.156 0.000 1.136 107 D HN 0.663 nan 8.370 nan 0.000 0.499 108 c N 3.684 122.227 118.600 -0.094 0.000 2.435 108 c HA -0.020 4.550 4.570 -0.000 0.000 0.279 108 c C 1.759 175.811 174.090 -0.064 0.000 1.321 108 c CA -0.093 56.191 56.329 -0.075 0.000 1.752 108 c CB -0.696 41.785 42.510 -0.048 0.000 1.959 108 c HN 0.596 nan 8.230 nan 0.000 0.500 109 N N 1.904 120.570 118.700 -0.056 0.000 2.571 109 N HA -0.053 4.687 4.740 -0.000 0.000 0.189 109 N C 1.776 177.255 175.510 -0.051 0.000 1.154 109 N CA 1.405 54.429 53.050 -0.044 0.000 0.907 109 N CB -0.158 38.310 38.487 -0.033 0.000 0.977 109 N HN 0.887 nan 8.380 nan 0.000 0.449 110 S N -0.586 115.069 115.700 -0.074 0.000 2.558 110 S HA 0.139 4.608 4.470 -0.000 0.000 0.217 110 S C 0.784 175.344 174.600 -0.067 0.000 0.975 110 S CA -0.252 57.903 58.200 -0.076 0.000 0.912 110 S CB 0.008 63.139 63.200 -0.115 0.000 0.776 110 S HN 0.084 nan 8.310 nan 0.000 0.526 111 L N 2.618 123.802 121.223 -0.065 0.000 2.357 111 L HA 0.485 4.825 4.340 -0.000 0.000 0.273 111 L C -2.298 174.550 176.870 -0.036 0.000 1.080 111 L CA -2.626 52.183 54.840 -0.051 0.000 0.803 111 L CB 0.349 42.375 42.059 -0.055 0.000 1.174 111 L HN -0.003 nan 8.230 nan 0.000 0.443 112 P HA 0.041 nan 4.420 nan 0.000 0.267 112 P C 0.770 178.058 177.300 -0.019 0.000 1.205 112 P CA 0.641 63.728 63.100 -0.021 0.000 0.765 112 P CB 1.071 32.761 31.700 -0.016 0.000 0.828 113 G N 2.148 110.938 108.800 -0.017 0.000 2.396 113 G HA2 -0.268 3.692 3.960 -0.000 0.000 0.242 113 G HA3 -0.268 3.692 3.960 -0.000 0.000 0.242 113 G C 0.093 174.983 174.900 -0.016 0.000 1.069 113 G CA 0.142 45.233 45.100 -0.015 0.000 0.633 113 G HN 0.557 nan 8.290 nan 0.000 0.517 114 V N 3.533 123.435 119.914 -0.021 0.000 2.403 114 V HA 0.301 4.421 4.120 -0.000 0.000 0.265 114 V C 1.549 177.631 176.094 -0.020 0.000 1.034 114 V CA 0.819 63.106 62.300 -0.022 0.000 1.036 114 V CB 1.049 32.854 31.823 -0.029 0.000 1.032 114 V HN 0.375 nan 8.190 nan 0.000 0.478 115 M N 2.901 122.492 119.600 -0.015 0.000 2.534 115 M HA 0.232 4.712 4.480 -0.000 0.000 0.263 115 M C 1.328 177.621 176.300 -0.011 0.000 1.152 115 M CA 0.543 55.835 55.300 -0.013 0.000 1.145 115 M CB -0.290 32.305 32.600 -0.009 0.000 1.333 115 M HN 0.650 nan 8.290 nan 0.000 0.477 116 G N 0.689 109.482 108.800 -0.011 0.000 2.509 116 G HA2 0.286 4.246 3.960 -0.000 0.000 0.269 116 G HA3 0.286 4.246 3.960 -0.000 0.000 0.269 116 G C -0.597 174.299 174.900 -0.007 0.000 1.416 116 G CA -0.315 44.781 45.100 -0.007 0.000 1.052 116 G HN 0.179 nan 8.290 nan 0.000 0.542 117 T N -0.105 114.447 114.554 -0.003 0.000 2.884 117 T HA 0.299 4.649 4.350 -0.000 0.000 0.298 117 T C 0.143 174.842 174.700 -0.001 0.000 0.998 117 T CA -0.064 62.035 62.100 -0.000 0.000 1.124 117 T CB 0.311 69.181 68.868 0.004 0.000 0.931 117 T HN 0.486 nan 8.240 nan 0.000 0.531 118 c N 4.708 123.308 118.600 0.001 0.000 2.463 118 c HA 0.339 4.909 4.570 -0.000 0.000 0.380 118 c C 0.778 174.876 174.090 0.014 0.000 1.264 118 c CA -1.266 55.063 56.329 0.001 0.000 2.161 118 c CB 0.002 42.511 42.510 -0.003 0.000 2.515 118 c HN 0.674 nan 8.230 nan 0.000 0.565 119 K N 2.614 123.023 120.400 0.015 0.000 2.383 119 K HA 0.123 4.443 4.320 -0.000 0.000 0.286 119 K C 0.443 177.076 176.600 0.054 0.000 1.051 119 K CA 0.466 56.770 56.287 0.030 0.000 0.974 119 K CB 0.410 32.923 32.500 0.023 0.000 0.968 119 K HN 0.726 nan 8.250 nan 0.000 0.475 120 E N 0.660 120.902 120.200 0.071 0.000 2.693 120 E HA 0.024 4.374 4.350 -0.000 0.000 0.214 120 E C -0.246 176.439 176.600 0.142 0.000 0.990 120 E CA -0.088 56.378 56.400 0.110 0.000 1.047 120 E CB 0.980 30.733 29.700 0.088 0.000 1.039 120 E HN 0.690 nan 8.360 nan 0.000 0.475 121 T N -1.531 113.093 114.554 0.116 0.000 2.883 121 T HA 0.676 5.026 4.350 -0.000 0.000 0.296 121 T C -0.594 174.200 174.700 0.157 0.000 1.117 121 T CA -0.972 61.170 62.100 0.071 0.000 1.006 121 T CB 1.460 70.320 68.868 -0.014 0.000 1.191 121 T HN 0.085 nan 8.240 nan 0.000 0.508 122 F N -0.866 119.067 119.950 -0.027 0.000 2.675 122 F HA 0.829 5.356 4.527 0.000 0.000 0.324 122 F C -1.195 174.587 175.800 -0.031 0.000 1.106 122 F CA -1.349 56.648 58.000 -0.006 0.000 0.970 122 F CB 1.115 40.146 39.000 0.052 0.000 1.385 122 F HN 0.468 nan 8.300 nan 0.000 0.489 123 N N 1.364 120.118 118.700 0.091 0.000 2.362 123 N HA 0.536 5.276 4.740 -0.000 0.000 0.298 123 N C -1.859 173.637 175.510 -0.025 0.000 1.048 123 N CA -0.456 52.520 53.050 -0.123 0.000 0.858 123 N CB 2.357 40.772 38.487 -0.119 0.000 1.218 123 N HN 0.738 nan 8.380 nan 0.000 0.488 124 L N 2.542 123.619 121.223 -0.243 0.000 2.322 124 L HA 0.524 4.864 4.340 -0.000 0.000 0.281 124 L C -1.435 175.280 176.870 -0.258 0.000 1.014 124 L CA -0.429 54.332 54.840 -0.132 0.000 0.815 124 L CB 0.420 42.428 42.059 -0.085 0.000 1.247 124 L HN 0.467 nan 8.230 nan 0.000 0.421 125 Y N 3.999 124.278 120.300 -0.035 0.000 2.633 125 Y HA 0.660 5.209 4.550 -0.000 0.000 0.339 125 Y C -0.768 175.368 175.900 0.393 0.000 1.045 125 Y CA -0.646 57.579 58.100 0.208 0.000 1.098 125 Y CB 1.845 40.473 38.460 0.279 0.000 1.296 125 Y HN 0.606 nan 8.280 nan 0.000 0.494 126 Y N -1.018 119.595 120.300 0.522 0.000 2.655 126 Y HA 0.736 5.286 4.550 -0.000 0.000 0.336 126 Y C -2.301 173.891 175.900 0.486 0.000 1.154 126 Y CA -1.707 56.697 58.100 0.507 0.000 1.055 126 Y CB 2.115 40.727 38.460 0.254 0.000 1.295 126 Y HN 0.573 nan 8.280 nan 0.000 0.465 127 Y N 1.309 121.667 120.300 0.096 0.000 2.323 127 Y HA 0.376 4.926 4.550 -0.000 0.000 0.322 127 Y C -1.313 174.632 175.900 0.076 0.000 1.133 127 Y CA -1.054 56.904 58.100 -0.237 0.000 1.093 127 Y CB 1.707 39.749 38.460 -0.697 0.000 1.203 127 Y HN 0.816 nan 8.280 nan 0.000 0.427 128 E N 3.381 123.315 120.200 -0.445 0.000 2.338 128 E HA 0.458 4.808 4.350 -0.000 0.000 0.272 128 E C -0.797 175.490 176.600 -0.521 0.000 1.029 128 E CA -0.277 55.969 56.400 -0.256 0.000 0.872 128 E CB 1.497 31.094 29.700 -0.171 0.000 1.015 128 E HN 0.464 nan 8.360 nan 0.000 0.417 129 S N 1.560 117.211 115.700 -0.081 0.000 2.535 129 S HA 0.118 4.588 4.470 -0.000 0.000 0.272 129 S C -0.420 174.295 174.600 0.191 0.000 1.149 129 S CA -0.732 57.472 58.200 0.007 0.000 0.888 129 S CB 1.261 64.597 63.200 0.227 0.000 1.110 129 S HN 0.413 nan 8.310 nan 0.000 0.463 130 D N 1.684 122.119 120.400 0.058 0.000 2.194 130 D HA 0.016 4.656 4.640 -0.000 0.000 0.204 130 D C 0.541 176.702 176.300 -0.232 0.000 0.964 130 D CA 0.733 54.739 54.000 0.009 0.000 0.846 130 D CB -0.111 40.680 40.800 -0.015 0.000 0.962 130 D HN 0.495 nan 8.370 nan 0.000 0.490 131 N N 2.061 120.652 118.700 -0.181 0.000 2.438 131 N HA -0.065 4.675 4.740 -0.000 0.000 0.267 131 N C 0.266 175.461 175.510 -0.525 0.000 1.222 131 N CA 0.139 53.031 53.050 -0.263 0.000 0.930 131 N CB 0.810 39.256 38.487 -0.068 0.000 1.083 131 N HN 0.060 nan 8.380 nan 0.000 0.476 132 D N 2.177 122.088 120.400 -0.815 0.000 2.339 132 D HA 0.000 4.640 4.640 -0.000 0.000 0.217 132 D C -0.422 175.775 176.300 -0.172 0.000 1.050 132 D CA 0.434 53.843 54.000 -0.986 0.000 0.856 132 D CB 0.295 40.388 40.800 -1.178 0.000 0.922 132 D HN 0.224 nan 8.370 nan 0.000 0.518 133 K N 1.471 121.820 120.400 -0.085 0.000 3.146 133 K HA 0.167 4.487 4.320 -0.000 0.000 0.168 133 K C -0.348 176.222 176.600 -0.050 0.000 1.075 133 K CA -0.357 55.922 56.287 -0.015 0.000 0.843 133 K CB 1.196 33.659 32.500 -0.062 0.000 1.002 133 K HN 0.071 nan 8.250 nan 0.000 0.597 134 E N 1.318 121.506 120.200 -0.019 0.000 2.376 134 E HA 0.069 4.419 4.350 -0.000 0.000 0.266 134 E C 1.010 177.441 176.600 -0.281 0.000 1.009 134 E CA 0.155 56.445 56.400 -0.182 0.000 0.902 134 E CB 1.185 30.670 29.700 -0.359 0.000 0.972 134 E HN 0.184 nan 8.360 nan 0.000 0.439 135 R N 1.826 122.071 120.500 -0.425 0.000 2.062 135 R HA 0.047 4.387 4.340 -0.000 0.000 0.226 135 R C 0.296 176.081 176.300 -0.858 0.000 1.125 135 R CA 0.987 56.608 56.100 -0.799 0.000 0.966 135 R CB 0.202 29.665 30.300 -1.395 0.000 0.861 135 R HN 0.332 nan 8.270 nan 0.000 0.433 136 F N -0.437 119.450 119.950 -0.104 0.000 2.593 136 F HA 0.428 4.955 4.527 -0.000 0.000 0.320 136 F C 0.076 175.790 175.800 -0.144 0.000 1.060 136 F CA -1.234 56.703 58.000 -0.105 0.000 0.940 136 F CB 1.213 40.153 39.000 -0.101 0.000 1.268 136 F HN -0.260 nan 8.300 nan 0.000 0.475 137 I N 3.582 124.192 120.570 0.066 0.000 2.347 137 I HA 0.183 4.353 4.170 -0.000 0.000 0.294 137 I C -0.245 175.793 176.117 -0.132 0.000 1.090 137 I CA -0.333 60.943 61.300 -0.040 0.000 1.314 137 I CB 0.114 38.037 38.000 -0.127 0.000 1.423 137 I HN 0.332 nan 8.210 nan 0.000 0.503 138 R N 6.329 126.740 120.500 -0.149 0.000 2.391 138 R HA 0.108 4.448 4.340 -0.000 0.000 0.310 138 R C 0.893 177.031 176.300 -0.271 0.000 1.174 138 R CA -0.224 55.740 56.100 -0.226 0.000 1.118 138 R CB 0.388 30.539 30.300 -0.247 0.000 1.134 138 R HN 0.646 nan 8.270 nan 0.000 0.524 139 E N 2.759 122.701 120.200 -0.430 0.000 2.086 139 E HA -0.300 4.050 4.350 -0.000 0.000 0.200 139 E C 1.181 177.594 176.600 -0.311 0.000 1.012 139 E CA 2.198 58.200 56.400 -0.663 0.000 0.812 139 E CB 0.213 29.476 29.700 -0.728 0.000 0.743 139 E HN 0.537 nan 8.360 nan 0.000 0.453 140 N N 0.345 118.928 118.700 -0.194 0.000 2.453 140 N HA -0.193 4.547 4.740 -0.000 0.000 0.183 140 N C 1.261 176.731 175.510 -0.067 0.000 1.041 140 N CA 1.226 54.226 53.050 -0.085 0.000 0.900 140 N CB -0.341 38.104 38.487 -0.070 0.000 0.961 140 N HN 0.395 nan 8.380 nan 0.000 0.443 141 Q N -1.097 118.608 119.800 -0.158 0.000 2.432 141 Q HA 0.136 4.476 4.340 -0.000 0.000 0.205 141 Q C -0.389 175.478 176.000 -0.222 0.000 0.945 141 Q CA 0.189 55.848 55.803 -0.239 0.000 0.924 141 Q CB 0.040 28.455 28.738 -0.538 0.000 1.016 141 Q HN 0.316 nan 8.270 nan 0.000 0.503 142 F N 0.509 120.385 119.950 -0.122 0.000 2.399 142 F HA 0.161 4.688 4.527 -0.000 0.000 0.342 142 F C 0.118 176.043 175.800 0.209 0.000 1.106 142 F CA -0.686 57.344 58.000 0.051 0.000 1.196 142 F CB 0.946 39.949 39.000 0.005 0.000 1.163 142 F HN -0.297 nan 8.300 nan 0.000 0.547 143 V N 3.836 123.976 119.914 0.377 0.000 2.398 143 V HA 0.220 4.340 4.120 -0.000 0.000 0.286 143 V C -0.031 176.307 176.094 0.406 0.000 1.026 143 V CA -1.326 61.136 62.300 0.270 0.000 0.868 143 V CB 1.459 33.248 31.823 -0.056 0.000 0.982 143 V HN 0.565 nan 8.190 nan 0.000 0.443 144 K N 3.867 124.413 120.400 0.244 0.000 2.349 144 K HA 0.334 4.654 4.320 -0.000 0.000 0.289 144 K C 0.641 177.212 176.600 -0.048 0.000 1.064 144 K CA -0.194 55.991 56.287 -0.170 0.000 0.947 144 K CB 0.599 32.939 32.500 -0.267 0.000 1.007 144 K HN 0.620 nan 8.250 nan 0.000 0.478 145 I N 2.015 122.541 120.570 -0.073 0.000 2.235 145 I HA -0.083 4.087 4.170 -0.000 0.000 0.241 145 I C 0.491 176.530 176.117 -0.130 0.000 1.085 145 I CA 0.865 62.127 61.300 -0.062 0.000 1.378 145 I CB 0.085 38.027 38.000 -0.097 0.000 1.076 145 I HN 0.688 nan 8.210 nan 0.000 0.415 146 D N -1.590 118.689 120.400 -0.201 0.000 2.728 146 D HA 0.170 4.809 4.640 -0.000 0.000 0.249 146 D C -1.147 174.996 176.300 -0.262 0.000 1.225 146 D CA -0.338 53.546 54.000 -0.193 0.000 0.748 146 D CB 1.539 42.249 40.800 -0.149 0.000 1.326 146 D HN -0.242 nan 8.370 nan 0.000 0.426 147 T N 1.849 116.270 114.554 -0.222 0.000 2.729 147 T HA 0.470 4.820 4.350 -0.000 0.000 0.296 147 T C 0.075 174.597 174.700 -0.296 0.000 0.928 147 T CA -0.150 61.799 62.100 -0.252 0.000 1.045 147 T CB 0.008 68.782 68.868 -0.156 0.000 0.902 147 T HN 0.126 nan 8.240 nan 0.000 0.500 148 I N 3.522 123.771 120.570 -0.535 0.000 2.331 148 I HA 0.516 4.685 4.170 -0.000 0.000 0.292 148 I C 0.446 176.338 176.117 -0.375 0.000 0.998 148 I CA -0.403 60.571 61.300 -0.543 0.000 1.267 148 I CB 1.164 38.584 38.000 -0.967 0.000 1.386 148 I HN 0.669 nan 8.210 nan 0.000 0.476 149 A N 5.136 127.921 122.820 -0.060 0.000 2.324 149 A HA 0.869 5.189 4.320 -0.000 0.000 0.330 149 A C -0.137 177.639 177.584 0.320 0.000 1.165 149 A CA -0.698 51.393 52.037 0.089 0.000 0.813 149 A CB 0.873 19.908 19.000 0.058 0.000 1.197 149 A HN 0.796 nan 8.150 nan 0.000 0.484 150 A N 1.753 124.801 122.820 0.379 0.000 2.396 150 A HA 0.371 4.691 4.320 -0.000 0.000 0.279 150 A C 0.809 178.491 177.584 0.163 0.000 1.165 150 A CA 0.116 52.380 52.037 0.378 0.000 0.824 150 A CB -0.141 19.089 19.000 0.384 0.000 1.100 150 A HN 0.902 nan 8.150 nan 0.000 0.516 151 D N 1.728 122.182 120.400 0.090 0.000 2.178 151 D HA -0.101 4.539 4.640 -0.000 0.000 0.201 151 D C 0.608 176.931 176.300 0.038 0.000 0.980 151 D CA 1.779 55.809 54.000 0.049 0.000 0.842 151 D CB 0.355 41.167 40.800 0.019 0.000 0.948 151 D HN 0.765 nan 8.370 nan 0.000 0.472 152 E N -1.033 119.185 120.200 0.031 0.000 2.366 152 E HA 0.402 4.752 4.350 -0.000 0.000 0.278 152 E C -1.362 175.282 176.600 0.072 0.000 0.923 152 E CA -0.715 55.708 56.400 0.038 0.000 0.761 152 E CB 1.451 31.160 29.700 0.015 0.000 1.231 152 E HN 0.055 nan 8.360 nan 0.000 0.443 153 S N 2.189 117.942 115.700 0.088 0.000 2.677 153 S HA 0.824 5.294 4.470 -0.000 0.000 0.304 153 S C -0.719 173.984 174.600 0.171 0.000 1.108 153 S CA -0.774 57.498 58.200 0.120 0.000 0.944 153 S CB 0.992 64.217 63.200 0.041 0.000 1.127 153 S HN 0.502 nan 8.310 nan 0.000 0.511 154 F N -1.196 118.759 119.950 0.009 0.000 2.603 154 F HA 0.789 5.316 4.527 -0.000 0.000 0.317 154 F C 0.547 176.350 175.800 0.006 0.000 1.066 154 F CA -0.346 57.656 58.000 0.003 0.000 0.941 154 F CB 1.504 40.503 39.000 -0.002 0.000 1.291 154 F HN 0.716 nan 8.300 nan 0.000 0.472 155 T N -2.540 111.982 114.554 -0.054 0.000 2.959 155 T HA 0.243 4.592 4.350 -0.000 0.000 0.254 155 T C 0.085 174.790 174.700 0.008 0.000 1.003 155 T CA 0.099 62.112 62.100 -0.146 0.000 0.950 155 T CB 0.085 68.920 68.868 -0.056 0.000 1.090 155 T HN 0.749 nan 8.240 nan 0.000 0.503 156 Q N 1.275 121.222 119.800 0.245 0.000 2.323 156 Q HA 0.545 4.885 4.340 -0.000 0.000 0.271 156 Q C -1.351 174.845 176.000 0.327 0.000 1.048 156 Q CA -0.603 55.336 55.803 0.228 0.000 0.792 156 Q CB 2.965 31.776 28.738 0.120 0.000 1.280 156 Q HN 0.153 nan 8.270 nan 0.000 0.441 157 V N 3.091 123.153 119.914 0.247 0.000 2.763 157 V HA -0.069 4.050 4.120 -0.000 0.000 0.306 157 V C 0.145 176.250 176.094 0.019 0.000 1.059 157 V CA 0.418 62.780 62.300 0.104 0.000 1.138 157 V CB 1.079 32.953 31.823 0.084 0.000 0.940 157 V HN 0.781 nan 8.190 nan 0.000 0.489 158 D N 3.295 123.659 120.400 -0.059 0.000 2.317 158 D HA 0.252 4.892 4.640 -0.000 0.000 0.252 158 D C 0.734 177.013 176.300 -0.036 0.000 1.174 158 D CA 0.049 54.019 54.000 -0.051 0.000 0.866 158 D CB 0.795 41.542 40.800 -0.089 0.000 1.127 158 D HN 0.376 nan 8.370 nan 0.000 0.467 159 I N 2.815 123.373 120.570 -0.019 0.000 2.405 159 I HA 0.148 4.317 4.170 -0.000 0.000 0.236 159 I C 1.964 178.069 176.117 -0.020 0.000 1.071 159 I CA 0.497 61.788 61.300 -0.014 0.000 1.398 159 I CB -0.537 37.459 38.000 -0.006 0.000 1.162 159 I HN 0.516 nan 8.210 nan 0.000 0.432 160 G N 0.293 109.083 108.800 -0.018 0.000 3.056 160 G HA2 -0.021 3.939 3.960 -0.000 0.000 0.175 160 G HA3 -0.021 3.939 3.960 -0.000 0.000 0.175 160 G C -0.571 174.314 174.900 -0.024 0.000 1.894 160 G CA -0.035 45.054 45.100 -0.019 0.000 0.910 160 G HN 0.240 nan 8.290 nan 0.000 0.462 161 D N 0.760 121.146 120.400 -0.023 0.000 2.389 161 D HA 0.378 5.018 4.640 -0.000 0.000 0.247 161 D C 0.218 176.498 176.300 -0.034 0.000 1.128 161 D CA -0.125 53.859 54.000 -0.026 0.000 0.884 161 D CB 0.748 41.535 40.800 -0.022 0.000 1.194 161 D HN -0.080 nan 8.370 nan 0.000 0.441 162 R N 2.284 122.761 120.500 -0.039 0.000 2.404 162 R HA 0.241 4.581 4.340 -0.000 0.000 0.315 162 R C -0.289 175.983 176.300 -0.047 0.000 1.032 162 R CA -0.123 55.947 56.100 -0.050 0.000 0.992 162 R CB -0.509 29.760 30.300 -0.052 0.000 0.959 162 R HN 0.489 nan 8.270 nan 0.000 0.428 163 I N 3.877 124.415 120.570 -0.053 0.000 2.365 163 I HA 0.143 4.313 4.170 -0.000 0.000 0.291 163 I C 0.732 176.815 176.117 -0.055 0.000 1.004 163 I CA -0.507 60.765 61.300 -0.046 0.000 1.311 163 I CB 0.929 38.905 38.000 -0.039 0.000 1.401 163 I HN 0.155 nan 8.210 nan 0.000 0.491 164 M N 6.840 126.414 119.600 -0.045 0.000 3.042 164 M HA 0.088 4.568 4.480 -0.000 0.000 0.283 164 M C 0.262 176.533 176.300 -0.049 0.000 1.473 164 M CA 0.588 55.859 55.300 -0.048 0.000 1.583 164 M CB -1.160 31.419 32.600 -0.036 0.000 1.221 164 M HN 0.466 nan 8.290 nan 0.000 0.518 165 K N 1.103 121.464 120.400 -0.065 0.000 2.506 165 K HA 0.213 4.533 4.320 -0.000 0.000 0.204 165 K C -0.243 176.305 176.600 -0.087 0.000 1.045 165 K CA -0.305 55.946 56.287 -0.060 0.000 1.074 165 K CB 0.369 32.842 32.500 -0.046 0.000 0.842 165 K HN 0.345 nan 8.250 nan 0.000 0.514 166 L N -0.282 120.877 121.223 -0.106 0.000 2.452 166 L HA 0.289 4.628 4.340 -0.000 0.000 0.267 166 L C -0.118 176.637 176.870 -0.190 0.000 1.188 166 L CA -0.574 54.179 54.840 -0.146 0.000 0.821 166 L CB 0.017 42.007 42.059 -0.115 0.000 1.102 166 L HN -0.023 nan 8.230 nan 0.000 0.470 167 N N 0.702 119.175 118.700 -0.378 0.000 2.499 167 N HA 0.335 5.075 4.740 -0.000 0.000 0.281 167 N C -0.635 174.678 175.510 -0.327 0.000 1.098 167 N CA -0.165 52.583 53.050 -0.504 0.000 0.979 167 N CB 1.152 38.955 38.487 -1.139 0.000 1.121 167 N HN 0.735 nan 8.380 nan 0.000 0.466 168 T N 1.893 116.397 114.554 -0.083 0.000 2.809 168 T HA 0.305 4.654 4.350 -0.000 0.000 0.284 168 T C -0.516 174.294 174.700 0.183 0.000 0.992 168 T CA -0.686 61.467 62.100 0.089 0.000 0.957 168 T CB 1.485 70.394 68.868 0.069 0.000 0.942 168 T HN 0.251 nan 8.240 nan 0.000 0.439 169 E N 3.086 123.477 120.200 0.319 0.000 2.224 169 E HA 0.473 4.822 4.350 -0.000 0.000 0.265 169 E C -0.705 176.041 176.600 0.244 0.000 0.878 169 E CA -0.524 56.047 56.400 0.285 0.000 0.759 169 E CB 2.548 32.467 29.700 0.365 0.000 1.164 169 E HN 0.570 nan 8.360 nan 0.000 0.414 170 I N 2.956 123.639 120.570 0.188 0.000 2.433 170 I HA 0.459 4.629 4.170 -0.000 0.000 0.292 170 I C 0.182 176.365 176.117 0.111 0.000 1.001 170 I CA -0.840 60.572 61.300 0.187 0.000 1.119 170 I CB 1.222 39.368 38.000 0.242 0.000 1.289 170 I HN 0.065 nan 8.210 nan 0.000 0.438 171 R N 4.168 124.697 120.500 0.048 0.000 2.867 171 R HA 0.541 4.881 4.340 -0.000 0.000 0.268 171 R C -1.380 174.801 176.300 -0.198 0.000 1.014 171 R CA -0.834 55.228 56.100 -0.062 0.000 0.946 171 R CB 2.199 32.448 30.300 -0.085 0.000 1.208 171 R HN 0.734 nan 8.270 nan 0.000 0.477 172 D N -0.575 119.622 120.400 -0.340 0.000 2.490 172 D HA 0.506 5.146 4.640 -0.000 0.000 0.232 172 D C -0.506 175.492 176.300 -0.503 0.000 1.053 172 D CA -0.718 52.933 54.000 -0.581 0.000 0.914 172 D CB 2.184 42.389 40.800 -0.991 0.000 1.431 172 D HN 0.230 nan 8.370 nan 0.000 0.483 173 V N -3.300 116.261 119.914 -0.588 0.000 2.841 173 V HA 0.952 5.072 4.120 -0.000 0.000 0.310 173 V C -0.023 175.768 176.094 -0.505 0.000 1.090 173 V CA -0.055 61.865 62.300 -0.632 0.000 0.930 173 V CB 1.050 32.224 31.823 -1.082 0.000 1.014 173 V HN 1.239 nan 8.190 nan 0.000 0.425 174 G N 3.041 111.633 108.800 -0.347 0.000 2.350 174 G HA2 0.484 4.444 3.960 -0.000 0.000 0.305 174 G HA3 0.484 4.444 3.960 -0.000 0.000 0.305 174 G C -3.501 171.314 174.900 -0.142 0.000 1.479 174 G CA -0.429 44.532 45.100 -0.232 0.000 0.949 174 G HN 0.869 nan 8.290 nan 0.000 0.651 175 P HA 0.522 nan 4.420 nan 0.000 0.276 175 P C -0.174 177.071 177.300 -0.092 0.000 1.235 175 P CA -0.342 62.698 63.100 -0.099 0.000 0.772 175 P CB 0.727 32.386 31.700 -0.068 0.000 0.871 176 L N 1.664 122.815 121.223 -0.120 0.000 2.326 176 L HA 0.214 4.554 4.340 -0.000 0.000 0.278 176 L C 1.302 178.132 176.870 -0.066 0.000 1.092 176 L CA 0.046 54.824 54.840 -0.103 0.000 0.810 176 L CB 0.960 42.915 42.059 -0.174 0.000 1.153 176 L HN 0.401 nan 8.230 nan 0.000 0.439 177 S N 0.524 116.199 115.700 -0.042 0.000 2.499 177 S HA 0.154 4.624 4.470 -0.000 0.000 0.225 177 S C 0.538 175.130 174.600 -0.013 0.000 1.050 177 S CA 0.196 58.377 58.200 -0.031 0.000 0.928 177 S CB 0.364 63.545 63.200 -0.032 0.000 0.803 177 S HN 0.496 nan 8.310 nan 0.000 0.506 178 K N 1.024 121.424 120.400 0.001 0.000 2.210 178 K HA 0.374 4.694 4.320 -0.000 0.000 0.236 178 K C 0.621 177.276 176.600 0.091 0.000 1.016 178 K CA -0.532 55.778 56.287 0.038 0.000 0.913 178 K CB 0.701 33.217 32.500 0.027 0.000 1.141 178 K HN -0.126 nan 8.250 nan 0.000 0.462 179 K N 0.087 120.586 120.400 0.164 0.000 2.074 179 K HA -0.109 4.211 4.320 -0.000 0.000 0.209 179 K C 0.943 177.678 176.600 0.225 0.000 1.048 179 K CA 1.471 57.907 56.287 0.249 0.000 0.926 179 K CB -0.007 32.727 32.500 0.390 0.000 0.713 179 K HN 0.705 nan 8.250 nan 0.000 0.444 180 G N -0.769 108.208 108.800 0.295 0.000 2.682 180 G HA2 0.522 4.482 3.960 -0.000 0.000 0.303 180 G HA3 0.522 4.482 3.960 -0.000 0.000 0.303 180 G C -1.657 173.273 174.900 0.049 0.000 1.341 180 G CA -0.830 44.146 45.100 -0.206 0.000 0.784 180 G HN 0.132 nan 8.290 nan 0.000 0.497 181 F N -2.257 117.371 119.950 -0.537 0.000 2.713 181 F HA 0.817 5.344 4.527 -0.000 0.000 0.311 181 F C -2.206 173.391 175.800 -0.338 0.000 1.141 181 F CA -2.209 55.653 58.000 -0.230 0.000 0.939 181 F CB 1.089 40.069 39.000 -0.035 0.000 1.325 181 F HN 0.488 nan 8.300 nan 0.000 0.453 182 Y N 1.772 122.209 120.300 0.230 0.000 2.429 182 Y HA 0.716 5.266 4.550 -0.000 0.000 0.342 182 Y C -0.453 175.648 175.900 0.334 0.000 1.004 182 Y CA -1.026 57.175 58.100 0.169 0.000 1.075 182 Y CB 1.941 40.601 38.460 0.333 0.000 1.214 182 Y HN 0.530 nan 8.280 nan 0.000 0.455 183 L N 3.105 124.453 121.223 0.209 0.000 2.309 183 L HA 0.879 5.218 4.340 -0.000 0.000 0.282 183 L C -0.229 176.507 176.870 -0.222 0.000 1.036 183 L CA -0.878 53.986 54.840 0.040 0.000 0.806 183 L CB 1.481 43.431 42.059 -0.181 0.000 1.220 183 L HN 0.754 nan 8.230 nan 0.000 0.429 184 A N 2.780 125.382 122.820 -0.363 0.000 2.435 184 A HA 0.879 5.198 4.320 -0.000 0.000 0.304 184 A C -1.388 175.773 177.584 -0.705 0.000 1.064 184 A CA -0.396 51.306 52.037 -0.559 0.000 0.727 184 A CB 1.191 19.726 19.000 -0.775 0.000 1.284 184 A HN 0.481 nan 8.150 nan 0.000 0.415 185 F N 0.396 120.202 119.950 -0.239 0.000 2.507 185 F HA 0.577 5.104 4.527 -0.000 0.000 0.325 185 F C 0.337 175.971 175.800 -0.277 0.000 1.116 185 F CA -0.342 57.554 58.000 -0.173 0.000 0.930 185 F CB 2.269 41.031 39.000 -0.398 0.000 1.146 185 F HN 0.629 nan 8.300 nan 0.000 0.447 186 Q N 2.777 122.538 119.800 -0.064 0.000 2.333 186 Q HA 0.285 4.625 4.340 -0.000 0.000 0.265 186 Q C -1.647 174.411 176.000 0.096 0.000 0.989 186 Q CA -0.741 54.828 55.803 -0.390 0.000 0.842 186 Q CB 1.665 29.939 28.738 -0.775 0.000 1.262 186 Q HN 0.780 nan 8.270 nan 0.000 0.451 187 D N 2.215 122.705 120.400 0.150 0.000 2.177 187 D HA 0.241 4.881 4.640 -0.000 0.000 0.247 187 D C 0.197 176.480 176.300 -0.028 0.000 1.063 187 D CA -0.668 53.359 54.000 0.045 0.000 0.867 187 D CB 1.574 42.208 40.800 -0.276 0.000 1.168 187 D HN 0.320 nan 8.370 nan 0.000 0.445 188 V N 1.283 121.196 119.914 -0.000 0.000 3.085 188 V HA 0.640 4.760 4.120 -0.000 0.000 0.345 188 V C 0.880 176.968 176.094 -0.010 0.000 1.397 188 V CA 0.126 62.429 62.300 0.005 0.000 1.165 188 V CB -0.052 31.791 31.823 0.032 0.000 1.153 188 V HN 0.866 nan 8.190 nan 0.000 0.495 189 G N -0.381 108.392 108.800 -0.047 0.000 2.189 189 G HA2 0.254 4.214 3.960 -0.000 0.000 0.113 189 G HA3 0.254 4.214 3.960 -0.000 0.000 0.113 189 G C 0.088 174.959 174.900 -0.050 0.000 1.038 189 G CA 0.019 45.087 45.100 -0.053 0.000 0.704 189 G HN 1.393 nan 8.290 nan 0.000 0.490 190 A N -0.912 121.871 122.820 -0.061 0.000 2.256 190 A HA 0.748 5.068 4.320 -0.000 0.000 0.318 190 A C 0.663 178.199 177.584 -0.080 0.000 1.103 190 A CA 0.056 52.072 52.037 -0.035 0.000 0.860 190 A CB 1.380 20.398 19.000 0.030 0.000 1.182 190 A HN 1.475 nan 8.150 nan 0.000 0.501 191 c N 2.096 120.670 118.600 -0.044 0.000 2.184 191 c HA 0.701 5.271 4.570 -0.000 0.000 0.328 191 c C -0.292 173.801 174.090 0.004 0.000 1.081 191 c CA -0.379 55.917 56.329 -0.054 0.000 1.533 191 c CB -2.537 39.935 42.510 -0.063 0.000 1.905 191 c HN 0.626 nan 8.230 nan 0.000 0.439 192 I N 4.499 125.055 120.570 -0.023 0.000 2.730 192 I HA 0.782 4.952 4.170 -0.000 0.000 0.298 192 I C -0.580 175.591 176.117 0.089 0.000 1.089 192 I CA -0.267 61.074 61.300 0.068 0.000 1.041 192 I CB 2.033 40.052 38.000 0.032 0.000 1.235 192 I HN 0.587 nan 8.210 nan 0.000 0.423 193 A N 7.874 130.807 122.820 0.188 0.000 2.335 193 A HA 0.626 4.946 4.320 -0.000 0.000 0.304 193 A C -1.222 176.477 177.584 0.193 0.000 1.118 193 A CA -0.574 51.575 52.037 0.186 0.000 0.757 193 A CB 1.016 20.103 19.000 0.146 0.000 1.188 193 A HN 0.690 nan 8.150 nan 0.000 0.460 194 L N 4.065 125.379 121.223 0.151 0.000 2.342 194 L HA 0.152 4.492 4.340 -0.000 0.000 0.285 194 L C 1.065 177.978 176.870 0.072 0.000 1.095 194 L CA -0.488 54.381 54.840 0.050 0.000 0.843 194 L CB 0.806 42.747 42.059 -0.197 0.000 1.201 194 L HN 0.631 nan 8.230 nan 0.000 0.445 195 V N 1.537 121.510 119.914 0.098 0.000 2.407 195 V HA -0.076 4.044 4.120 -0.000 0.000 0.245 195 V C 1.016 177.139 176.094 0.048 0.000 1.041 195 V CA 1.401 63.732 62.300 0.051 0.000 1.040 195 V CB 0.045 31.889 31.823 0.035 0.000 0.671 195 V HN 0.916 nan 8.190 nan 0.000 0.455 196 S N -1.738 114.017 115.700 0.092 0.000 2.550 196 S HA 0.693 5.163 4.470 -0.000 0.000 0.270 196 S C -1.312 173.396 174.600 0.179 0.000 1.145 196 S CA -0.669 57.598 58.200 0.112 0.000 0.852 196 S CB 2.275 65.531 63.200 0.094 0.000 1.119 196 S HN -0.092 nan 8.310 nan 0.000 0.465 197 V N 1.954 122.009 119.914 0.235 0.000 2.487 197 V HA 0.686 4.806 4.120 -0.000 0.000 0.298 197 V C -0.184 176.081 176.094 0.286 0.000 1.028 197 V CA -0.554 61.930 62.300 0.307 0.000 0.860 197 V CB 1.589 33.672 31.823 0.433 0.000 0.991 197 V HN 0.966 nan 8.190 nan 0.000 0.427 198 R N 3.538 124.209 120.500 0.286 0.000 2.476 198 R HA 0.762 5.102 4.340 -0.000 0.000 0.305 198 R C -1.872 174.646 176.300 0.364 0.000 0.965 198 R CA -0.372 55.904 56.100 0.293 0.000 0.867 198 R CB 2.027 32.482 30.300 0.259 0.000 1.176 198 R HN 0.540 nan 8.270 nan 0.000 0.447 199 V N 6.410 126.512 119.914 0.313 0.000 2.417 199 V HA 0.618 4.738 4.120 -0.000 0.000 0.291 199 V C -0.660 175.633 176.094 0.331 0.000 1.024 199 V CA -0.494 61.961 62.300 0.258 0.000 0.861 199 V CB 1.052 32.995 31.823 0.201 0.000 0.985 199 V HN 0.704 nan 8.190 nan 0.000 0.436 200 F N 3.868 123.921 119.950 0.171 0.000 2.686 200 F HA 0.863 5.390 4.527 -0.000 0.000 0.311 200 F C -1.192 174.744 175.800 0.226 0.000 1.128 200 F CA -1.542 56.526 58.000 0.113 0.000 0.946 200 F CB 1.565 40.565 39.000 0.001 0.000 1.336 200 F HN 0.517 nan 8.300 nan 0.000 0.457 201 Y N -0.571 119.895 120.300 0.276 0.000 2.562 201 Y HA 0.706 5.255 4.550 -0.000 0.000 0.343 201 Y C -1.084 174.974 175.900 0.262 0.000 1.025 201 Y CA -1.765 56.461 58.100 0.210 0.000 1.082 201 Y CB 1.423 39.955 38.460 0.119 0.000 1.264 201 Y HN 0.567 nan 8.280 nan 0.000 0.478 202 K N 3.040 123.630 120.400 0.317 0.000 2.258 202 K HA 0.233 4.553 4.320 -0.000 0.000 0.284 202 K C 0.608 177.342 176.600 0.223 0.000 1.051 202 K CA -0.564 55.813 56.287 0.151 0.000 0.923 202 K CB 1.715 34.251 32.500 0.059 0.000 1.046 202 K HN 0.952 nan 8.250 nan 0.000 0.474 203 R N 0.824 121.383 120.500 0.097 0.000 2.075 203 R HA -0.048 4.291 4.340 -0.000 0.000 0.226 203 R C 1.221 177.597 176.300 0.128 0.000 1.114 203 R CA 1.090 57.283 56.100 0.155 0.000 0.972 203 R CB -0.003 30.325 30.300 0.047 0.000 0.869 203 R HN 0.372 nan 8.270 nan 0.000 0.437 204 T N -0.040 114.558 114.554 0.073 0.000 3.337 204 T HA 0.190 4.540 4.350 -0.000 0.000 0.299 204 T C -0.679 174.048 174.700 0.044 0.000 0.998 204 T CA -0.484 61.649 62.100 0.055 0.000 0.948 204 T CB -0.128 68.760 68.868 0.034 0.000 1.170 204 T HN 0.390 nan 8.240 nan 0.000 0.508 205 K N 0.000 120.433 120.400 0.055 0.000 2.780 205 K HA 0.000 4.320 4.320 -0.000 0.000 0.191 205 K CA 0.000 56.314 56.287 0.046 0.000 0.838 205 K CB 0.000 32.535 32.500 0.059 0.000 1.064 205 K HN 0.000 nan 8.250 nan 0.000 0.543