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 1hlt_1_K DATA FIRST_RESID 16 DATA SEQUENCE IVEGSDAEIG MSPWQVMLFR SPQELLcGAS LISDRWVLTA AHcLTENDLL DATA SEQUENCE VRIGKHSRTR YRNIEKISML EKIYIHPRYN WENLDRDIAL MKLKKPVAFS DATA SEQUENCE DYIHPVCLPD RETLLQAGYK GRVTGWGNLK ETWTGQPSVL QVVNLPIVER DATA SEQUENCE PVcKDSTRIR ITDNMFcAYK KRGDAcEGDS GGPFVMKSNN RWYQMGIVSW DATA SEQUENCE GEXGcRDGKY GFYTHVFRLK KWIQKVIDQ 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 16 I HA 0.000 nan 4.170 nan 0.000 0.288 16 I C 0.000 176.149 176.117 0.054 0.000 1.063 16 I CA 0.000 61.334 61.300 0.056 0.000 1.566 16 I CB 0.000 38.020 38.000 0.032 0.000 1.214 17 V N 6.425 126.377 119.914 0.064 0.000 2.461 17 V HA 0.402 4.514 4.120 -0.013 0.000 0.275 17 V C 0.593 176.723 176.094 0.060 0.000 1.047 17 V CA -0.031 62.303 62.300 0.058 0.000 0.955 17 V CB 1.064 32.922 31.823 0.058 0.000 0.988 17 V HN 0.875 nan 8.190 nan 0.000 0.471 18 E N 2.207 122.436 120.200 0.049 0.000 3.057 18 E HA -0.145 4.198 4.350 -0.013 0.000 0.296 18 E C 0.571 177.201 176.600 0.049 0.000 0.943 18 E CA 1.026 57.455 56.400 0.048 0.000 0.965 18 E CB -1.268 28.469 29.700 0.062 0.000 1.485 18 E HN 1.028 nan 8.360 nan 0.000 0.417 19 G N -0.873 107.950 108.800 0.037 0.000 2.494 19 G HA2 0.642 4.594 3.960 -0.013 0.000 0.270 19 G HA3 0.642 4.594 3.960 -0.013 0.000 0.270 19 G C 0.047 174.957 174.900 0.016 0.000 1.423 19 G CA 0.409 45.524 45.100 0.025 0.000 1.055 19 G HN 0.245 nan 8.290 nan 0.000 0.536 20 S N -1.563 114.139 115.700 0.004 0.000 2.806 20 S HA 0.523 4.985 4.470 -0.013 0.000 0.306 20 S C -1.676 172.915 174.600 -0.014 0.000 1.167 20 S CA -0.771 57.431 58.200 0.003 0.000 0.847 20 S CB 1.819 65.023 63.200 0.007 0.000 1.216 20 S HN 0.443 nan 8.310 nan 0.000 0.532 21 D N 1.164 121.562 120.400 -0.003 0.000 2.255 21 D HA 0.622 5.254 4.640 -0.013 0.000 0.249 21 D C -0.103 176.198 176.300 0.002 0.000 1.078 21 D CA 0.033 54.028 54.000 -0.008 0.000 0.896 21 D CB 1.260 42.076 40.800 0.027 0.000 1.194 21 D HN 0.743 nan 8.370 nan 0.000 0.429 22 A N 2.732 125.537 122.820 -0.024 0.000 2.425 22 A HA 0.258 4.570 4.320 -0.013 0.000 0.249 22 A C 0.234 177.923 177.584 0.174 0.000 1.084 22 A CA -0.386 51.664 52.037 0.023 0.000 0.781 22 A CB 0.199 19.165 19.000 -0.056 0.000 1.019 22 A HN 0.557 nan 8.150 nan 0.000 0.490 23 E N 1.880 122.125 120.200 0.074 0.000 2.349 23 E HA 0.279 4.621 4.350 -0.013 0.000 0.265 23 E C -0.258 176.329 176.600 -0.020 0.000 1.064 23 E CA -0.824 55.597 56.400 0.035 0.000 0.886 23 E CB 0.642 30.337 29.700 -0.007 0.000 1.036 23 E HN 0.464 nan 8.360 nan 0.000 0.413 24 I N 1.644 122.135 120.570 -0.131 0.000 2.815 24 I HA -0.067 4.095 4.170 -0.013 0.000 0.291 24 I C 1.663 177.741 176.117 -0.065 0.000 1.209 24 I CA 1.007 62.206 61.300 -0.168 0.000 1.431 24 I CB -0.661 37.236 38.000 -0.172 0.000 1.351 24 I HN 0.980 nan 8.210 nan 0.000 0.585 25 G N 5.018 113.811 108.800 -0.010 0.000 2.187 25 G HA2 -0.352 3.600 3.960 -0.013 0.000 0.261 25 G HA3 -0.352 3.600 3.960 -0.013 0.000 0.261 25 G C 1.005 175.782 174.900 -0.206 0.000 1.000 25 G CA 0.744 45.794 45.100 -0.083 0.000 0.718 25 G HN 0.666 nan 8.290 nan 0.000 0.519 26 M N -0.408 119.079 119.600 -0.189 0.000 2.394 26 M HA 0.198 4.670 4.480 -0.013 0.000 0.264 26 M C 1.201 177.235 176.300 -0.444 0.000 1.073 26 M CA 1.543 56.688 55.300 -0.258 0.000 1.111 26 M CB 0.294 32.802 32.600 -0.154 0.000 1.401 26 M HN 0.187 nan 8.290 nan 0.000 0.448 27 S N -0.143 115.263 115.700 -0.489 0.000 2.359 27 S HA 0.268 4.730 4.470 -0.013 0.000 0.148 27 S C -2.013 172.004 174.600 -0.972 0.000 1.610 27 S CA -1.186 56.546 58.200 -0.781 0.000 1.274 27 S CB 0.567 63.516 63.200 -0.419 0.000 1.380 27 S HN 0.109 nan 8.310 nan 0.000 0.380 28 P HA -0.130 nan 4.420 nan 0.000 0.216 28 P C 1.223 178.215 177.300 -0.514 0.000 1.157 28 P CA 1.490 64.161 63.100 -0.716 0.000 0.880 28 P CB -0.240 31.125 31.700 -0.560 0.000 0.791 29 W N -0.154 121.122 121.300 -0.041 0.000 2.467 29 W HA 0.115 4.769 4.660 -0.010 0.000 0.275 29 W C 0.850 177.387 176.519 0.029 0.000 1.239 29 W CA -0.346 56.984 57.345 -0.026 0.000 1.266 29 W CB -2.213 27.221 29.460 -0.044 0.000 1.112 29 W HN -0.086 nan 8.180 nan 0.000 0.576 30 Q N 1.854 121.696 119.800 0.070 0.000 2.368 30 Q HA 0.164 4.496 4.340 -0.013 0.000 0.331 30 Q C -0.830 175.291 176.000 0.202 0.000 1.086 30 Q CA 0.647 56.536 55.803 0.143 0.000 1.031 30 Q CB 0.548 29.279 28.738 -0.012 0.000 1.125 30 Q HN 0.135 nan 8.270 nan 0.000 0.389 31 V N 5.890 125.961 119.914 0.263 0.000 2.709 31 V HA 0.418 4.530 4.120 -0.013 0.000 0.308 31 V C -0.414 175.866 176.094 0.311 0.000 1.062 31 V CA -0.837 61.616 62.300 0.254 0.000 0.901 31 V CB 1.920 33.864 31.823 0.201 0.000 1.003 31 V HN 0.965 nan 8.190 nan 0.000 0.425 32 M N 5.049 124.787 119.600 0.231 0.000 2.363 32 M HA 0.669 5.141 4.480 -0.013 0.000 0.343 32 M C -1.536 174.840 176.300 0.126 0.000 1.165 32 M CA -0.565 54.821 55.300 0.143 0.000 1.046 32 M CB 1.402 33.900 32.600 -0.169 0.000 1.648 32 M HN 0.670 nan 8.290 nan 0.000 0.452 33 L N 5.592 126.908 121.223 0.154 0.000 2.345 33 L HA 0.514 4.846 4.340 -0.013 0.000 0.274 33 L C -2.013 174.958 176.870 0.169 0.000 0.999 33 L CA -0.418 54.508 54.840 0.145 0.000 0.849 33 L CB 0.938 43.071 42.059 0.123 0.000 1.220 33 L HN 0.750 nan 8.230 nan 0.000 0.422 34 F N 4.936 124.869 119.950 -0.028 0.000 2.436 34 F HA 0.529 5.050 4.527 -0.011 0.000 0.340 34 F C 0.566 176.342 175.800 -0.040 0.000 1.113 34 F CA -0.370 57.601 58.000 -0.049 0.000 1.022 34 F CB 1.226 40.176 39.000 -0.084 0.000 1.128 34 F HN 0.495 nan 8.300 nan 0.000 0.466 35 R N 1.721 122.015 120.500 -0.343 0.000 2.745 35 R HA 0.270 4.602 4.340 -0.013 0.000 0.251 35 R C -0.071 176.034 176.300 -0.326 0.000 1.257 35 R CA -0.170 55.763 56.100 -0.279 0.000 1.102 35 R CB 0.635 30.771 30.300 -0.273 0.000 1.151 35 R HN 0.689 nan 8.270 nan 0.000 0.571 36 S N 2.014 117.647 115.700 -0.111 0.000 2.509 36 S HA 0.113 4.575 4.470 -0.013 0.000 0.287 36 S C -2.026 172.516 174.600 -0.096 0.000 1.248 36 S CA -1.375 56.770 58.200 -0.093 0.000 1.089 36 S CB 0.259 63.428 63.200 -0.053 0.000 0.900 36 S HN 0.338 nan 8.310 nan 0.000 0.496 37 P HA 0.099 nan 4.420 nan 0.000 0.267 37 P C -0.625 176.552 177.300 -0.206 0.000 1.205 37 P CA -0.107 62.924 63.100 -0.116 0.000 0.765 37 P CB 0.251 31.893 31.700 -0.096 0.000 0.828 38 Q N 2.790 122.478 119.800 -0.188 0.000 2.257 38 Q HA 0.076 4.408 4.340 -0.013 0.000 0.273 38 Q C 0.282 175.968 176.000 -0.524 0.000 1.153 38 Q CA 0.637 56.221 55.803 -0.365 0.000 0.922 38 Q CB -0.152 28.593 28.738 0.012 0.000 1.242 38 Q HN 0.548 nan 8.270 nan 0.000 0.409 39 E N 1.670 121.298 120.200 -0.954 0.000 2.380 39 E HA 0.336 4.678 4.350 -0.013 0.000 0.281 39 E C -1.269 174.933 176.600 -0.663 0.000 0.999 39 E CA -0.931 55.096 56.400 -0.621 0.000 0.800 39 E CB 0.844 30.374 29.700 -0.283 0.000 1.228 39 E HN 0.405 nan 8.360 nan 0.000 0.436 40 L N 2.593 123.666 121.223 -0.250 0.000 2.514 40 L HA 0.042 4.374 4.340 -0.013 0.000 0.280 40 L C -0.164 176.678 176.870 -0.048 0.000 1.223 40 L CA -0.136 54.686 54.840 -0.031 0.000 0.864 40 L CB 0.733 42.834 42.059 0.071 0.000 1.118 40 L HN 0.816 nan 8.230 nan 0.000 0.494 41 L N 4.643 125.872 121.223 0.010 0.000 2.586 41 L HA 0.410 4.742 4.340 -0.013 0.000 0.204 41 L C 0.191 177.109 176.870 0.081 0.000 1.053 41 L CA 0.873 55.727 54.840 0.024 0.000 0.856 41 L CB 0.467 42.526 42.059 -0.001 0.000 1.192 41 L HN 0.818 nan 8.230 nan 0.000 0.484 42 c N -2.442 116.227 118.600 0.115 0.000 3.279 42 c HA 0.708 5.270 4.570 -0.013 0.000 0.362 42 c C 0.269 174.481 174.090 0.202 0.000 1.706 42 c CA -0.530 55.887 56.329 0.146 0.000 1.128 42 c CB 0.898 43.464 42.510 0.094 0.000 1.990 42 c HN 0.515 nan 8.230 nan 0.000 0.416 43 G N -0.296 108.625 108.800 0.201 0.000 2.735 43 G HA2 0.951 4.903 3.960 -0.013 0.000 0.301 43 G HA3 0.951 4.903 3.960 -0.013 0.000 0.301 43 G C -1.083 173.935 174.900 0.197 0.000 1.279 43 G CA 0.283 45.530 45.100 0.246 0.000 1.019 43 G HN 1.729 nan 8.290 nan 0.000 0.497 44 A N -0.821 122.130 122.820 0.217 0.000 2.586 44 A HA 0.842 5.154 4.320 -0.013 0.000 0.290 44 A C -0.483 177.232 177.584 0.218 0.000 1.086 44 A CA 0.115 52.269 52.037 0.195 0.000 0.665 44 A CB 1.134 20.242 19.000 0.180 0.000 1.279 44 A HN 2.076 nan 8.150 nan 0.000 0.423 45 S N -0.323 115.506 115.700 0.214 0.000 2.536 45 S HA 0.682 5.144 4.470 -0.013 0.000 0.287 45 S C -0.979 173.761 174.600 0.234 0.000 1.101 45 S CA -0.579 57.773 58.200 0.253 0.000 0.950 45 S CB 1.405 64.740 63.200 0.224 0.000 1.056 45 S HN 1.907 nan 8.310 nan 0.000 0.481 46 L N 3.864 125.240 121.223 0.255 0.000 2.281 46 L HA 0.540 4.872 4.340 -0.013 0.000 0.285 46 L C 0.568 177.541 176.870 0.172 0.000 1.074 46 L CA -0.329 54.633 54.840 0.203 0.000 0.817 46 L CB 0.345 42.508 42.059 0.174 0.000 1.168 46 L HN 0.881 nan 8.230 nan 0.000 0.434 47 I N 1.259 121.927 120.570 0.163 0.000 4.035 47 I HA 0.350 4.512 4.170 -0.013 0.000 0.321 47 I C 0.644 176.825 176.117 0.106 0.000 1.289 47 I CA 0.344 61.708 61.300 0.106 0.000 1.236 47 I CB 0.096 38.154 38.000 0.096 0.000 1.076 47 I HN 0.644 nan 8.210 nan 0.000 0.418 48 S N 1.080 116.896 115.700 0.194 0.000 2.790 48 S HA 0.235 4.697 4.470 -0.013 0.000 0.292 48 S C -0.153 174.680 174.600 0.388 0.000 1.197 48 S CA 0.099 58.462 58.200 0.272 0.000 0.851 48 S CB 1.146 64.505 63.200 0.265 0.000 1.217 48 S HN 0.296 nan 8.310 nan 0.000 0.526 49 D N -0.158 120.487 120.400 0.407 0.000 2.347 49 D HA 0.053 4.686 4.640 -0.013 0.000 0.213 49 D C 1.080 177.472 176.300 0.154 0.000 0.985 49 D CA 0.666 54.852 54.000 0.309 0.000 0.879 49 D CB -0.318 40.449 40.800 -0.055 0.000 0.919 49 D HN 0.729 nan 8.370 nan 0.000 0.526 50 R N -2.847 117.729 120.500 0.126 0.000 2.504 50 R HA 0.313 4.645 4.340 -0.013 0.000 0.396 50 R C -1.119 175.066 176.300 -0.192 0.000 0.896 50 R CA -0.754 55.323 56.100 -0.038 0.000 1.152 50 R CB -0.773 29.460 30.300 -0.110 0.000 1.681 50 R HN -0.035 nan 8.270 nan 0.000 0.537 51 W N 0.778 122.124 121.300 0.077 0.000 2.736 51 W HA 0.681 5.334 4.660 -0.013 0.000 0.335 51 W C -0.739 175.829 176.519 0.081 0.000 1.059 51 W CA -0.789 56.591 57.345 0.059 0.000 1.226 51 W CB 2.349 31.820 29.460 0.017 0.000 1.416 51 W HN -0.239 nan 8.180 nan 0.000 0.505 52 V N 4.131 124.270 119.914 0.375 0.000 2.841 52 V HA 0.529 4.641 4.120 -0.013 0.000 0.310 52 V C -1.375 174.883 176.094 0.272 0.000 1.090 52 V CA -1.141 61.321 62.300 0.269 0.000 0.930 52 V CB 2.226 34.164 31.823 0.191 0.000 1.014 52 V HN 0.352 nan 8.190 nan 0.000 0.425 53 L N 4.030 125.386 121.223 0.223 0.000 2.349 53 L HA 0.851 5.183 4.340 -0.013 0.000 0.278 53 L C -0.331 176.647 176.870 0.179 0.000 0.996 53 L CA 0.648 55.612 54.840 0.207 0.000 0.825 53 L CB 1.961 44.130 42.059 0.185 0.000 1.243 53 L HN 0.731 nan 8.230 nan 0.000 0.412 54 T N 3.339 117.992 114.554 0.164 0.000 2.916 54 T HA 0.824 5.166 4.350 -0.013 0.000 0.292 54 T C -0.723 174.013 174.700 0.060 0.000 1.064 54 T CA -0.152 62.014 62.100 0.111 0.000 1.011 54 T CB 1.475 70.398 68.868 0.091 0.000 1.152 54 T HN 0.860 nan 8.240 nan 0.000 0.510 55 A N 1.416 124.226 122.820 -0.016 0.000 2.366 55 A HA 0.644 4.956 4.320 -0.013 0.000 0.272 55 A C 1.506 178.932 177.584 -0.263 0.000 1.135 55 A CA 0.193 52.156 52.037 -0.123 0.000 0.804 55 A CB 0.040 18.952 19.000 -0.147 0.000 1.064 55 A HN 1.098 nan 8.150 nan 0.000 0.499 56 A N 1.690 124.310 122.820 -0.333 0.000 1.940 56 A HA -0.175 4.137 4.320 -0.013 0.000 0.219 56 A C 1.749 179.038 177.584 -0.492 0.000 1.176 56 A CA 1.756 53.488 52.037 -0.509 0.000 0.631 56 A CB -0.988 17.444 19.000 -0.946 0.000 0.814 56 A HN 1.093 nan 8.150 nan 0.000 0.446 57 H N -1.963 116.961 119.070 -0.243 0.000 2.563 57 H HA -0.007 4.541 4.556 -0.013 0.000 0.272 57 H C 1.586 176.928 175.328 0.024 0.000 1.005 57 H CA 1.044 57.105 56.048 0.022 0.000 1.171 57 H CB -0.685 29.180 29.762 0.172 0.000 1.351 57 H HN 0.437 nan 8.280 nan 0.000 0.602 58 c N 0.704 119.116 118.600 -0.314 0.000 2.464 58 c HA 0.132 4.694 4.570 -0.013 0.000 0.278 58 c C 1.046 175.120 174.090 -0.027 0.000 1.375 58 c CA -0.272 55.984 56.329 -0.122 0.000 1.761 58 c CB -0.677 41.758 42.510 -0.125 0.000 1.944 58 c HN 0.299 nan 8.230 nan 0.000 0.509 59 L N 0.041 121.238 121.223 -0.044 0.000 2.331 59 L HA 0.443 4.775 4.340 -0.013 0.000 0.268 59 L C 0.667 177.536 176.870 -0.002 0.000 1.015 59 L CA 0.484 55.314 54.840 -0.015 0.000 0.807 59 L CB 0.723 42.774 42.059 -0.014 0.000 1.293 59 L HN 0.027 nan 8.230 nan 0.000 0.451 60 T N -1.005 113.538 114.554 -0.018 0.000 2.880 60 T HA 0.221 4.563 4.350 -0.013 0.000 0.279 60 T C 0.785 175.475 174.700 -0.017 0.000 0.990 60 T CA -0.610 61.479 62.100 -0.019 0.000 0.938 60 T CB 0.587 69.441 68.868 -0.024 0.000 1.206 60 T HN 0.556 nan 8.240 nan 0.000 0.573 61 E N 0.638 120.823 120.200 -0.025 0.000 2.505 61 E HA -0.032 4.310 4.350 -0.013 0.000 0.197 61 E C -0.015 176.573 176.600 -0.021 0.000 1.111 61 E CA 0.504 56.888 56.400 -0.026 0.000 0.887 61 E CB -0.430 29.245 29.700 -0.043 0.000 0.913 61 E HN 0.418 nan 8.360 nan 0.000 0.517 62 N N 0.360 119.049 118.700 -0.018 0.000 2.184 62 N HA 0.070 4.802 4.740 -0.013 0.000 0.234 62 N C -0.601 174.900 175.510 -0.015 0.000 1.282 62 N CA 0.025 53.066 53.050 -0.016 0.000 0.877 62 N CB 0.991 39.467 38.487 -0.019 0.000 1.184 62 N HN 0.066 nan 8.380 nan 0.000 0.510 63 D N -0.940 119.452 120.400 -0.014 0.000 2.520 63 D HA 0.155 4.787 4.640 -0.013 0.000 0.223 63 D C -0.637 175.654 176.300 -0.016 0.000 1.186 63 D CA -0.073 53.915 54.000 -0.020 0.000 0.821 63 D CB 1.163 41.946 40.800 -0.028 0.000 1.072 63 D HN -0.060 nan 8.370 nan 0.000 0.518 64 L N 1.067 122.290 121.223 0.001 0.000 2.334 64 L HA 0.553 4.885 4.340 -0.013 0.000 0.276 64 L C -0.802 176.095 176.870 0.046 0.000 1.014 64 L CA -1.007 53.847 54.840 0.024 0.000 0.815 64 L CB 1.594 43.667 42.059 0.023 0.000 1.268 64 L HN -0.034 nan 8.230 nan 0.000 0.428 65 L N 2.373 123.650 121.223 0.091 0.000 2.346 65 L HA 0.624 4.956 4.340 -0.013 0.000 0.274 65 L C -0.483 176.434 176.870 0.079 0.000 1.007 65 L CA -0.412 54.476 54.840 0.080 0.000 0.818 65 L CB 2.199 44.325 42.059 0.112 0.000 1.284 65 L HN 0.218 nan 8.230 nan 0.000 0.424 66 V N 4.267 124.210 119.914 0.048 0.000 2.394 66 V HA 0.504 4.616 4.120 -0.013 0.000 0.282 66 V C 0.019 176.129 176.094 0.027 0.000 1.031 66 V CA -0.736 61.599 62.300 0.058 0.000 0.881 66 V CB 1.381 33.241 31.823 0.063 0.000 0.982 66 V HN 0.566 nan 8.190 nan 0.000 0.451 67 R N 5.601 126.109 120.500 0.014 0.000 2.275 67 R HA 0.557 4.889 4.340 -0.013 0.000 0.326 67 R C -0.952 175.362 176.300 0.023 0.000 0.973 67 R CA -0.363 55.712 56.100 -0.042 0.000 0.854 67 R CB 1.349 31.542 30.300 -0.179 0.000 1.156 67 R HN 0.613 nan 8.270 nan 0.000 0.487 68 I N -0.304 120.298 120.570 0.053 0.000 2.498 68 I HA 0.390 4.552 4.170 -0.013 0.000 0.301 68 I C 1.118 177.296 176.117 0.100 0.000 0.984 68 I CA -0.621 60.739 61.300 0.100 0.000 1.204 68 I CB 1.702 39.775 38.000 0.120 0.000 1.362 68 I HN 0.745 nan 8.210 nan 0.000 0.471 69 G N 2.970 111.847 108.800 0.128 0.000 2.298 69 G HA2 -0.210 3.742 3.960 -0.013 0.000 0.287 69 G HA3 -0.210 3.742 3.960 -0.013 0.000 0.287 69 G C -0.096 174.868 174.900 0.106 0.000 1.075 69 G CA -0.231 44.948 45.100 0.132 0.000 0.960 69 G HN 0.642 nan 8.290 nan 0.000 0.502 70 K N -1.779 118.725 120.400 0.174 0.000 2.210 70 K HA 0.704 5.016 4.320 -0.013 0.000 0.236 70 K C 0.659 177.493 176.600 0.391 0.000 1.016 70 K CA -0.604 55.803 56.287 0.199 0.000 0.913 70 K CB 1.516 34.067 32.500 0.084 0.000 1.141 70 K HN 0.337 nan 8.250 nan 0.000 0.462 71 H N -1.191 118.042 119.070 0.272 0.000 1.762 71 H HA 0.111 4.660 4.556 -0.013 0.000 0.147 71 H C -0.308 175.256 175.328 0.394 0.000 1.063 71 H CA 0.071 56.299 56.048 0.300 0.000 1.081 71 H CB 0.436 30.267 29.762 0.115 0.000 0.814 71 H HN 0.415 nan 8.280 nan 0.000 0.296 72 S N 1.690 117.547 115.700 0.261 0.000 2.481 72 S HA 0.120 4.582 4.470 -0.013 0.000 0.276 72 S C 1.382 175.938 174.600 -0.073 0.000 1.247 72 S CA -0.329 57.936 58.200 0.108 0.000 1.053 72 S CB 0.571 63.812 63.200 0.069 0.000 0.925 72 S HN 0.476 nan 8.310 nan 0.000 0.491 73 R N 2.549 122.958 120.500 -0.152 0.000 2.091 73 R HA -0.118 4.215 4.340 -0.013 0.000 0.238 73 R C 1.799 177.919 176.300 -0.301 0.000 1.136 73 R CA 2.382 58.193 56.100 -0.481 0.000 0.959 73 R CB -0.643 29.558 30.300 -0.165 0.000 0.856 73 R HN 0.878 nan 8.270 nan 0.000 0.437 74 T N -2.443 112.034 114.554 -0.128 0.000 3.087 74 T HA 0.070 4.412 4.350 -0.013 0.000 0.237 74 T C 1.081 175.749 174.700 -0.054 0.000 0.990 74 T CA -0.393 61.667 62.100 -0.067 0.000 1.160 74 T CB -0.247 68.616 68.868 -0.008 0.000 0.923 74 T HN 0.144 nan 8.240 nan 0.000 0.442 75 R N 1.263 121.748 120.500 -0.024 0.000 2.504 75 R HA 0.025 4.357 4.340 -0.013 0.000 0.291 75 R C 0.284 176.602 176.300 0.030 0.000 0.974 75 R CA -0.337 55.766 56.100 0.005 0.000 1.077 75 R CB -0.118 30.184 30.300 0.004 0.000 0.926 75 R HN 0.437 nan 8.270 nan 0.000 0.407 76 Y N 3.947 124.181 120.300 -0.109 0.000 2.557 76 Y HA 0.123 4.670 4.550 -0.005 0.000 0.436 76 Y C 1.044 176.879 175.900 -0.108 0.000 1.403 76 Y CA -0.189 57.830 58.100 -0.134 0.000 1.960 76 Y CB 0.416 38.805 38.460 -0.118 0.000 1.785 76 Y HN 0.754 nan 8.280 nan 0.000 0.640 77 R N -1.159 118.971 120.500 -0.618 0.000 3.071 77 R HA 0.146 4.478 4.340 -0.013 0.000 0.138 77 R C 1.106 177.203 176.300 -0.339 0.000 0.826 77 R CA 0.579 56.226 56.100 -0.754 0.000 1.659 77 R CB -0.156 29.757 30.300 -0.645 0.000 1.678 77 R HN 0.674 nan 8.270 nan 0.000 0.514 78 N N -0.043 118.514 118.700 -0.239 0.000 2.373 78 N HA 0.179 4.911 4.740 -0.013 0.000 0.181 78 N C 1.189 176.623 175.510 -0.127 0.000 1.082 78 N CA 0.557 53.517 53.050 -0.150 0.000 0.885 78 N CB 0.552 38.965 38.487 -0.122 0.000 0.977 78 N HN 0.184 nan 8.380 nan 0.000 0.462 79 I N 0.334 120.794 120.570 -0.183 0.000 2.810 79 I HA -0.021 4.141 4.170 -0.013 0.000 0.262 79 I C 0.593 176.648 176.117 -0.104 0.000 1.131 79 I CA 0.247 61.406 61.300 -0.236 0.000 1.453 79 I CB 0.191 37.908 38.000 -0.472 0.000 1.161 79 I HN 0.153 nan 8.210 nan 0.000 0.444 80 E N 1.671 121.829 120.200 -0.070 0.000 2.319 80 E HA 0.359 4.701 4.350 -0.013 0.000 0.268 80 E C -0.553 176.078 176.600 0.052 0.000 1.050 80 E CA -0.693 55.714 56.400 0.011 0.000 0.878 80 E CB 1.103 30.821 29.700 0.030 0.000 1.066 80 E HN -0.046 nan 8.360 nan 0.000 0.406 81 K N 2.547 122.984 120.400 0.063 0.000 2.559 81 K HA 0.348 4.660 4.320 -0.013 0.000 0.249 81 K C -1.029 175.597 176.600 0.044 0.000 0.958 81 K CA -0.285 56.041 56.287 0.064 0.000 0.901 81 K CB 0.977 33.521 32.500 0.074 0.000 1.124 81 K HN 0.503 nan 8.250 nan 0.000 0.437 82 I N 1.618 122.204 120.570 0.027 0.000 2.575 82 I HA 0.165 4.327 4.170 -0.013 0.000 0.285 82 I C 0.388 176.504 176.117 -0.002 0.000 1.085 82 I CA 0.223 61.511 61.300 -0.020 0.000 1.403 82 I CB 1.532 39.481 38.000 -0.085 0.000 1.409 82 I HN 0.510 nan 8.210 nan 0.000 0.557 83 S N 5.435 121.135 115.700 -0.000 0.000 2.720 83 S HA 0.747 5.210 4.470 -0.013 0.000 0.287 83 S C -0.852 173.747 174.600 -0.000 0.000 1.168 83 S CA -0.809 57.393 58.200 0.003 0.000 0.832 83 S CB 1.969 65.177 63.200 0.013 0.000 1.166 83 S HN 0.447 nan 8.310 nan 0.000 0.493 84 M N 1.731 121.326 119.600 -0.008 0.000 2.550 84 M HA 0.479 4.951 4.480 -0.013 0.000 0.292 84 M C -1.727 174.558 176.300 -0.025 0.000 1.221 84 M CA -0.709 54.584 55.300 -0.011 0.000 0.873 84 M CB 1.606 34.197 32.600 -0.014 0.000 1.727 84 M HN 0.363 nan 8.290 nan 0.000 0.459 85 L N 1.283 122.493 121.223 -0.022 0.000 2.367 85 L HA 0.240 4.572 4.340 -0.013 0.000 0.275 85 L C 1.247 178.086 176.870 -0.052 0.000 1.129 85 L CA 0.195 55.012 54.840 -0.038 0.000 0.839 85 L CB 0.140 42.187 42.059 -0.020 0.000 1.133 85 L HN 0.806 nan 8.230 nan 0.000 0.453 86 E N 1.063 121.216 120.200 -0.078 0.000 2.162 86 E HA 0.029 4.371 4.350 -0.013 0.000 0.193 86 E C -0.165 176.383 176.600 -0.086 0.000 0.953 86 E CA 0.418 56.770 56.400 -0.081 0.000 0.849 86 E CB 0.707 30.346 29.700 -0.100 0.000 0.810 86 E HN 0.319 nan 8.360 nan 0.000 0.470 87 K N -0.344 119.996 120.400 -0.100 0.000 2.572 87 K HA 0.443 4.755 4.320 -0.013 0.000 0.263 87 K C -1.792 174.748 176.600 -0.100 0.000 0.932 87 K CA -0.528 55.667 56.287 -0.153 0.000 0.838 87 K CB 1.380 33.735 32.500 -0.242 0.000 1.366 87 K HN 0.111 nan 8.250 nan 0.000 0.425 88 I N 3.549 124.029 120.570 -0.150 0.000 2.406 88 I HA 0.527 4.689 4.170 -0.013 0.000 0.290 88 I C -1.162 174.948 176.117 -0.013 0.000 0.999 88 I CA -0.841 60.473 61.300 0.023 0.000 1.124 88 I CB 1.433 39.447 38.000 0.022 0.000 1.289 88 I HN 0.645 nan 8.210 nan 0.000 0.441 89 Y N 6.543 126.977 120.300 0.223 0.000 2.331 89 Y HA 0.572 5.114 4.550 -0.014 0.000 0.334 89 Y C -0.196 175.951 175.900 0.411 0.000 0.960 89 Y CA -0.717 57.559 58.100 0.293 0.000 1.130 89 Y CB 1.349 39.974 38.460 0.276 0.000 1.164 89 Y HN 0.322 nan 8.280 nan 0.000 0.458 90 I N 3.434 124.284 120.570 0.467 0.000 2.377 90 I HA 0.176 4.338 4.170 -0.013 0.000 0.293 90 I C 0.143 176.406 176.117 0.244 0.000 0.987 90 I CA -0.968 60.523 61.300 0.318 0.000 1.185 90 I CB 0.918 39.025 38.000 0.178 0.000 1.341 90 I HN 0.624 nan 8.210 nan 0.000 0.455 91 H N 8.953 127.858 119.070 -0.275 0.000 3.192 91 H HA -0.019 4.529 4.556 -0.013 0.000 0.295 91 H C -1.684 173.538 175.328 -0.176 0.000 0.943 91 H CA -0.938 54.665 56.048 -0.742 0.000 1.416 91 H CB 1.012 30.251 29.762 -0.871 0.000 1.434 91 H HN 0.345 nan 8.280 nan 0.000 0.565 92 P HA -0.118 nan 4.420 nan 0.000 0.219 92 P C 0.321 177.755 177.300 0.223 0.000 1.146 92 P CA 1.417 64.612 63.100 0.158 0.000 0.808 92 P CB 0.221 31.965 31.700 0.073 0.000 0.779 93 R N -1.427 119.289 120.500 0.360 0.000 2.696 93 R HA 0.157 4.489 4.340 -0.013 0.000 0.355 93 R C 0.006 176.270 176.300 -0.059 0.000 1.138 93 R CA -0.701 55.427 56.100 0.047 0.000 1.059 93 R CB -0.486 29.808 30.300 -0.010 0.000 1.380 93 R HN 0.124 nan 8.270 nan 0.000 0.578 94 Y N 1.992 122.264 120.300 -0.045 0.000 2.544 94 Y HA 0.040 4.582 4.550 -0.013 0.000 0.330 94 Y C -0.039 175.845 175.900 -0.027 0.000 1.136 94 Y CA -1.009 57.069 58.100 -0.037 0.000 1.417 94 Y CB 0.257 38.764 38.460 0.077 0.000 1.229 94 Y HN -0.034 nan 8.280 nan 0.000 0.532 95 N N 8.345 126.839 118.700 -0.343 0.000 2.767 95 N HA 0.040 4.772 4.740 -0.013 0.000 0.238 95 N C 0.086 175.228 175.510 -0.613 0.000 1.083 95 N CA -0.625 52.130 53.050 -0.492 0.000 0.964 95 N CB -0.218 38.096 38.487 -0.288 0.000 1.252 95 N HN 0.793 nan 8.380 nan 0.000 0.512 96 W N 2.660 123.500 121.300 -0.767 0.000 3.315 96 W HA 0.095 4.747 4.660 -0.013 0.000 0.263 96 W C 0.944 177.287 176.519 -0.293 0.000 1.336 96 W CA -0.519 56.507 57.345 -0.532 0.000 1.544 96 W CB -1.005 28.197 29.460 -0.431 0.000 1.068 96 W HN 0.525 nan 8.180 nan 0.000 0.741 97 E N 3.001 123.015 120.200 -0.309 0.000 2.351 97 E HA -0.340 4.002 4.350 -0.013 0.000 0.249 97 E C 0.782 177.222 176.600 -0.267 0.000 1.062 97 E CA 2.960 59.209 56.400 -0.252 0.000 1.066 97 E CB -0.388 29.174 29.700 -0.229 0.000 0.955 97 E HN 0.394 nan 8.360 nan 0.000 0.504 98 N N -0.889 117.640 118.700 -0.286 0.000 2.536 98 N HA 0.098 4.830 4.740 -0.013 0.000 0.286 98 N C 0.254 175.547 175.510 -0.362 0.000 1.577 98 N CA 0.029 52.844 53.050 -0.391 0.000 0.883 98 N CB -0.035 38.236 38.487 -0.361 0.000 1.390 98 N HN 0.375 nan 8.380 nan 0.000 0.491 99 L N -0.895 120.189 121.223 -0.231 0.000 4.367 99 L HA -0.250 4.082 4.340 -0.013 0.000 0.424 99 L C -0.410 176.500 176.870 0.067 0.000 1.152 99 L CA 0.876 55.705 54.840 -0.019 0.000 0.974 99 L CB -1.008 41.010 42.059 -0.070 0.000 2.012 99 L HN 0.292 nan 8.230 nan 0.000 0.922 100 D N 1.931 122.312 120.400 -0.031 0.000 2.472 100 D HA 0.126 4.758 4.640 -0.013 0.000 0.248 100 D C 0.600 176.916 176.300 0.026 0.000 1.174 100 D CA 0.593 54.591 54.000 -0.002 0.000 0.883 100 D CB 0.313 41.071 40.800 -0.070 0.000 1.149 100 D HN 0.220 nan 8.370 nan 0.000 0.488 101 R N 2.272 122.785 120.500 0.022 0.000 3.022 101 R HA -0.161 4.171 4.340 -0.013 0.000 0.268 101 R C -0.962 175.375 176.300 0.063 0.000 0.964 101 R CA 0.096 56.152 56.100 -0.074 0.000 0.653 101 R CB -1.586 28.465 30.300 -0.415 0.000 1.382 101 R HN 0.414 nan 8.270 nan 0.000 0.428 102 D N 1.870 122.332 120.400 0.103 0.000 2.508 102 D HA 0.333 4.965 4.640 -0.013 0.000 0.224 102 D C -0.397 175.879 176.300 -0.039 0.000 1.171 102 D CA -0.001 54.023 54.000 0.040 0.000 1.006 102 D CB 0.229 41.137 40.800 0.180 0.000 1.073 102 D HN 0.364 nan 8.370 nan 0.000 0.513 103 I N 1.319 121.822 120.570 -0.111 0.000 2.692 103 I HA 0.678 4.840 4.170 -0.013 0.000 0.293 103 I C -1.799 174.339 176.117 0.036 0.000 1.200 103 I CA -0.436 60.868 61.300 0.008 0.000 1.036 103 I CB 1.861 39.891 38.000 0.050 0.000 1.258 103 I HN 0.214 nan 8.210 nan 0.000 0.421 104 A N 7.053 129.986 122.820 0.189 0.000 2.587 104 A HA 0.902 5.214 4.320 -0.013 0.000 0.293 104 A C -2.112 175.696 177.584 0.373 0.000 1.087 104 A CA -0.579 51.633 52.037 0.293 0.000 0.692 104 A CB 1.686 20.774 19.000 0.147 0.000 1.291 104 A HN 0.702 nan 8.150 nan 0.000 0.407 105 L N 1.407 122.891 121.223 0.436 0.000 2.470 105 L HA 0.629 4.961 4.340 -0.013 0.000 0.268 105 L C -1.205 175.967 176.870 0.503 0.000 0.964 105 L CA -0.410 54.684 54.840 0.423 0.000 0.839 105 L CB 2.026 44.238 42.059 0.255 0.000 1.276 105 L HN 0.915 nan 8.230 nan 0.000 0.403 106 M N 3.950 123.793 119.600 0.404 0.000 2.263 106 M HA 0.501 4.973 4.480 -0.013 0.000 0.295 106 M C -0.877 175.470 176.300 0.078 0.000 1.028 106 M CA -0.631 54.813 55.300 0.241 0.000 0.921 106 M CB 1.998 34.689 32.600 0.151 0.000 1.601 106 M HN 0.316 nan 8.290 nan 0.000 0.440 107 K N 4.721 124.964 120.400 -0.262 0.000 2.307 107 K HA 0.693 5.006 4.320 -0.013 0.000 0.263 107 K C -1.372 174.990 176.600 -0.396 0.000 0.973 107 K CA -0.615 55.194 56.287 -0.795 0.000 0.846 107 K CB 1.319 32.713 32.500 -1.843 0.000 1.100 107 K HN 0.897 nan 8.250 nan 0.000 0.438 108 L N 3.382 124.428 121.223 -0.294 0.000 2.473 108 L HA 0.127 4.459 4.340 -0.013 0.000 0.268 108 L C 1.540 178.312 176.870 -0.162 0.000 1.215 108 L CA -0.435 54.310 54.840 -0.159 0.000 0.823 108 L CB 0.318 42.323 42.059 -0.090 0.000 1.099 108 L HN 0.741 nan 8.230 nan 0.000 0.483 109 K N 0.521 120.863 120.400 -0.098 0.000 2.155 109 K HA 0.019 4.331 4.320 -0.013 0.000 0.203 109 K C 0.145 176.704 176.600 -0.068 0.000 1.052 109 K CA 1.228 57.469 56.287 -0.077 0.000 0.948 109 K CB 0.132 32.601 32.500 -0.051 0.000 0.728 109 K HN 0.450 nan 8.250 nan 0.000 0.448 110 K N -0.108 120.254 120.400 -0.062 0.000 2.508 110 K HA 0.288 4.600 4.320 -0.013 0.000 0.260 110 K C -2.802 173.769 176.600 -0.049 0.000 0.949 110 K CA -2.115 54.141 56.287 -0.051 0.000 0.834 110 K CB 2.392 34.870 32.500 -0.037 0.000 1.365 110 K HN -0.243 nan 8.250 nan 0.000 0.437 111 P HA 0.108 nan 4.420 nan 0.000 0.272 111 P C -0.971 176.305 177.300 -0.040 0.000 1.240 111 P CA -0.552 62.519 63.100 -0.049 0.000 0.791 111 P CB 0.518 32.172 31.700 -0.076 0.000 0.978 112 V N -0.173 119.727 119.914 -0.023 0.000 2.435 112 V HA 0.521 4.633 4.120 -0.013 0.000 0.290 112 V C 0.560 176.599 176.094 -0.091 0.000 1.030 112 V CA -1.312 61.003 62.300 0.024 0.000 0.881 112 V CB 0.816 32.738 31.823 0.166 0.000 0.983 112 V HN 0.692 nan 8.190 nan 0.000 0.445 113 A N 4.954 127.763 122.820 -0.018 0.000 2.524 113 A HA 0.320 4.632 4.320 -0.013 0.000 0.271 113 A C -0.218 177.444 177.584 0.130 0.000 1.097 113 A CA 0.191 52.223 52.037 -0.007 0.000 0.791 113 A CB -0.870 18.160 19.000 0.049 0.000 1.028 113 A HN 0.517 nan 8.150 nan 0.000 0.518 114 F N 2.492 122.482 119.950 0.067 0.000 2.472 114 F HA 0.295 4.813 4.527 -0.015 0.000 0.364 114 F C 1.103 176.953 175.800 0.083 0.000 1.090 114 F CA -0.361 57.695 58.000 0.092 0.000 1.188 114 F CB 0.365 39.437 39.000 0.120 0.000 1.105 114 F HN 0.528 nan 8.300 nan 0.000 0.536 115 S N 1.481 117.340 115.700 0.266 0.000 2.677 115 S HA 0.251 4.713 4.470 -0.013 0.000 0.290 115 S C 0.437 175.014 174.600 -0.037 0.000 1.124 115 S CA -0.766 57.528 58.200 0.157 0.000 1.017 115 S CB 0.832 64.221 63.200 0.316 0.000 1.215 115 S HN 0.488 nan 8.310 nan 0.000 0.524 116 D N -0.456 119.739 120.400 -0.341 0.000 2.349 116 D HA 0.121 4.753 4.640 -0.013 0.000 0.224 116 D C 0.528 176.328 176.300 -0.833 0.000 1.029 116 D CA 0.780 54.398 54.000 -0.637 0.000 0.879 116 D CB -0.044 40.274 40.800 -0.803 0.000 0.906 116 D HN 0.473 nan 8.370 nan 0.000 0.528 117 Y N -0.484 119.789 120.300 -0.044 0.000 2.607 117 Y HA 0.341 4.883 4.550 -0.013 0.000 0.276 117 Y C 1.019 176.891 175.900 -0.047 0.000 1.117 117 Y CA -0.330 57.733 58.100 -0.063 0.000 1.273 117 Y CB 0.468 38.911 38.460 -0.028 0.000 1.282 117 Y HN -0.208 nan 8.280 nan 0.000 0.514 118 I N 1.547 122.207 120.570 0.151 0.000 2.287 118 I HA 0.245 4.407 4.170 -0.013 0.000 0.290 118 I C -0.945 175.193 176.117 0.035 0.000 1.069 118 I CA 0.036 61.418 61.300 0.137 0.000 1.237 118 I CB 0.290 38.442 38.000 0.254 0.000 1.418 118 I HN 0.162 nan 8.210 nan 0.000 0.481 119 H N 7.411 126.328 119.070 -0.255 0.000 2.947 119 H HA 0.466 5.013 4.556 -0.013 0.000 0.354 119 H C -2.809 172.379 175.328 -0.234 0.000 1.085 119 H CA -1.586 54.194 56.048 -0.448 0.000 1.253 119 H CB 2.613 32.213 29.762 -0.270 0.000 1.757 119 H HN 0.189 nan 8.280 nan 0.000 0.523 120 P HA 0.097 nan 4.420 nan 0.000 0.274 120 P C -0.776 176.572 177.300 0.080 0.000 1.231 120 P CA -0.361 62.619 63.100 -0.200 0.000 0.790 120 P CB 1.372 32.878 31.700 -0.323 0.000 0.951 121 V N 2.247 122.181 119.914 0.033 0.000 2.713 121 V HA 0.311 4.423 4.120 -0.013 0.000 0.307 121 V C -0.341 175.604 176.094 -0.248 0.000 1.052 121 V CA -0.511 61.565 62.300 -0.374 0.000 0.967 121 V CB 1.224 32.510 31.823 -0.895 0.000 1.019 121 V HN 0.685 nan 8.190 nan 0.000 0.459 122 C N 6.018 125.117 119.300 -0.334 0.000 2.405 122 C HA 0.588 5.040 4.460 -0.013 0.000 0.365 122 C C 0.135 175.088 174.990 -0.061 0.000 1.233 122 C CA -1.029 57.855 59.018 -0.224 0.000 2.230 122 C CB 0.027 27.523 27.740 -0.406 0.000 2.443 122 C HN 0.728 nan 8.230 nan 0.000 0.556 123 L N 3.726 125.010 121.223 0.101 0.000 2.357 123 L HA 0.426 4.758 4.340 -0.013 0.000 0.273 123 L C -1.967 175.140 176.870 0.394 0.000 1.080 123 L CA -1.278 53.694 54.840 0.220 0.000 0.803 123 L CB 0.535 42.672 42.059 0.131 0.000 1.174 123 L HN 0.435 nan 8.230 nan 0.000 0.443 124 P HA 0.120 nan 4.420 nan 0.000 0.274 124 P C -1.535 175.906 177.300 0.236 0.000 1.237 124 P CA -0.485 62.745 63.100 0.218 0.000 0.793 124 P CB 0.433 32.237 31.700 0.173 0.000 0.977 125 D N 1.052 121.446 120.400 -0.010 0.000 2.340 125 D HA 0.116 4.748 4.640 -0.013 0.000 0.251 125 D C 1.065 177.198 176.300 -0.278 0.000 1.080 125 D CA -0.695 53.293 54.000 -0.019 0.000 0.971 125 D CB 0.917 41.680 40.800 -0.062 0.000 1.137 125 D HN 0.253 nan 8.370 nan 0.000 0.475 126 R N 0.450 120.804 120.500 -0.243 0.000 2.193 126 R HA -0.139 4.193 4.340 -0.013 0.000 0.229 126 R C 0.905 176.862 176.300 -0.572 0.000 1.110 126 R CA 1.219 56.938 56.100 -0.635 0.000 0.988 126 R CB 0.100 30.306 30.300 -0.156 0.000 0.871 126 R HN 0.543 nan 8.270 nan 0.000 0.458 127 E N -0.949 119.036 120.200 -0.359 0.000 2.307 127 E HA 0.006 4.348 4.350 -0.013 0.000 0.195 127 E C 0.303 176.729 176.600 -0.290 0.000 0.975 127 E CA 0.123 56.359 56.400 -0.273 0.000 0.878 127 E CB -0.411 29.186 29.700 -0.172 0.000 0.845 127 E HN -0.080 nan 8.360 nan 0.000 0.488 128 T N 1.596 115.944 114.554 -0.344 0.000 2.727 128 T HA 0.394 4.736 4.350 -0.013 0.000 0.295 128 T C 0.841 175.317 174.700 -0.373 0.000 0.915 128 T CA 0.160 62.018 62.100 -0.403 0.000 1.066 128 T CB -0.186 68.275 68.868 -0.678 0.000 0.891 128 T HN 0.294 nan 8.240 nan 0.000 0.516 129 L N 3.467 124.567 121.223 -0.206 0.000 1.988 129 L HA -0.132 4.200 4.340 -0.013 0.000 0.490 129 L C 0.772 177.449 176.870 -0.321 0.000 0.728 129 L CA 0.277 55.022 54.840 -0.159 0.000 3.008 129 L CB -0.925 41.083 42.059 -0.086 0.000 0.828 129 L HN 0.517 nan 8.230 nan 0.000 0.711 130 L N 3.160 124.195 121.223 -0.313 0.000 2.416 130 L HA 0.117 4.449 4.340 -0.013 0.000 0.243 130 L C 0.155 176.763 176.870 -0.437 0.000 1.373 130 L CA 0.898 55.517 54.840 -0.368 0.000 1.227 130 L CB -0.263 41.626 42.059 -0.284 0.000 1.428 130 L HN 0.274 nan 8.230 nan 0.000 0.425 131 Q N 1.043 120.463 119.800 -0.633 0.000 2.337 131 Q HA 0.472 4.804 4.340 -0.013 0.000 0.270 131 Q C -0.119 175.611 176.000 -0.450 0.000 1.043 131 Q CA -0.660 54.766 55.803 -0.628 0.000 0.794 131 Q CB 2.859 31.022 28.738 -0.959 0.000 1.281 131 Q HN 0.488 nan 8.270 nan 0.000 0.446 132 A N 0.883 123.550 122.820 -0.255 0.000 2.587 132 A HA 0.357 4.669 4.320 -0.013 0.000 0.233 132 A C 1.214 178.795 177.584 -0.004 0.000 1.049 132 A CA 1.408 53.367 52.037 -0.130 0.000 0.754 132 A CB -0.414 18.521 19.000 -0.107 0.000 0.977 132 A HN 1.080 nan 8.150 nan 0.000 0.509 133 G N 0.247 109.078 108.800 0.051 0.000 2.279 133 G HA2 -0.211 3.741 3.960 -0.013 0.000 0.223 133 G HA3 -0.211 3.741 3.960 -0.013 0.000 0.223 133 G C 0.090 175.112 174.900 0.203 0.000 1.015 133 G CA 0.274 45.450 45.100 0.128 0.000 0.621 133 G HN 0.819 nan 8.290 nan 0.000 0.506 134 Y N 1.927 122.187 120.300 -0.067 0.000 2.425 134 Y HA 0.583 5.125 4.550 -0.013 0.000 0.331 134 Y C 1.079 176.941 175.900 -0.062 0.000 1.157 134 Y CA -0.389 57.672 58.100 -0.065 0.000 1.372 134 Y CB 0.684 39.096 38.460 -0.079 0.000 1.253 134 Y HN 0.142 nan 8.280 nan 0.000 0.536 135 K N 1.282 121.698 120.400 0.028 0.000 2.118 135 K HA 0.629 4.941 4.320 -0.013 0.000 0.267 135 K C 0.351 176.894 176.600 -0.094 0.000 0.991 135 K CA -0.329 55.936 56.287 -0.037 0.000 0.916 135 K CB 1.088 33.562 32.500 -0.044 0.000 1.041 135 K HN 0.852 nan 8.250 nan 0.000 0.455 136 G N 0.700 109.331 108.800 -0.282 0.000 2.788 136 G HA2 0.612 4.564 3.960 -0.013 0.000 0.293 136 G HA3 0.612 4.564 3.960 -0.013 0.000 0.293 136 G C -1.448 173.072 174.900 -0.633 0.000 1.305 136 G CA -0.690 43.947 45.100 -0.772 0.000 1.005 136 G HN 0.546 nan 8.290 nan 0.000 0.496 137 R N -0.565 119.565 120.500 -0.615 0.000 2.574 137 R HA 0.624 4.956 4.340 -0.013 0.000 0.288 137 R C -1.766 174.381 176.300 -0.254 0.000 1.004 137 R CA -0.480 55.462 56.100 -0.262 0.000 0.895 137 R CB 2.146 32.431 30.300 -0.024 0.000 1.191 137 R HN 0.377 nan 8.270 nan 0.000 0.444 138 V N 2.419 122.252 119.914 -0.136 0.000 2.769 138 V HA 0.667 4.779 4.120 -0.013 0.000 0.312 138 V C -0.331 175.750 176.094 -0.023 0.000 1.058 138 V CA -0.603 61.685 62.300 -0.021 0.000 0.952 138 V CB 2.024 33.900 31.823 0.089 0.000 1.019 138 V HN 1.019 nan 8.190 nan 0.000 0.445 139 T N -0.350 114.194 114.554 -0.017 0.000 2.982 139 T HA 0.876 5.218 4.350 -0.013 0.000 0.321 139 T C -0.395 174.214 174.700 -0.150 0.000 1.229 139 T CA -0.242 61.788 62.100 -0.118 0.000 1.044 139 T CB 1.835 70.599 68.868 -0.174 0.000 1.184 139 T HN 1.544 nan 8.240 nan 0.000 0.477 140 G N 0.219 108.854 108.800 -0.275 0.000 2.368 140 G HA2 0.449 4.401 3.960 -0.013 0.000 0.293 140 G HA3 0.449 4.401 3.960 -0.013 0.000 0.293 140 G C -1.399 173.377 174.900 -0.206 0.000 1.467 140 G CA -0.928 44.028 45.100 -0.240 0.000 0.804 140 G HN 0.721 nan 8.290 nan 0.000 0.535 141 W N 1.535 122.862 121.300 0.045 0.000 2.616 141 W HA 0.446 5.098 4.660 -0.014 0.000 0.419 141 W C 0.776 177.324 176.519 0.048 0.000 0.835 141 W CA -0.335 57.030 57.345 0.032 0.000 2.483 141 W CB 0.950 30.426 29.460 0.027 0.000 1.289 141 W HN 0.796 nan 8.180 nan 0.000 0.755 142 G N 1.278 110.224 108.800 0.244 0.000 2.509 142 G HA2 0.079 4.031 3.960 -0.013 0.000 0.269 142 G HA3 0.079 4.031 3.960 -0.013 0.000 0.269 142 G C -0.071 174.911 174.900 0.137 0.000 1.416 142 G CA -0.642 44.567 45.100 0.181 0.000 1.052 142 G HN -0.082 nan 8.290 nan 0.000 0.542 143 N N -0.609 118.157 118.700 0.109 0.000 2.356 143 N HA 0.016 4.748 4.740 -0.013 0.000 0.252 143 N C 1.104 176.660 175.510 0.076 0.000 1.241 143 N CA -0.281 52.820 53.050 0.085 0.000 0.861 143 N CB 1.183 39.713 38.487 0.073 0.000 1.075 143 N HN 0.224 nan 8.380 nan 0.000 0.461 144 L N 2.214 123.476 121.223 0.066 0.000 2.162 144 L HA 0.132 4.464 4.340 -0.013 0.000 0.205 144 L C 0.346 177.245 176.870 0.049 0.000 1.086 144 L CA 1.646 56.520 54.840 0.055 0.000 0.778 144 L CB -0.026 42.064 42.059 0.052 0.000 0.928 144 L HN 0.491 nan 8.230 nan 0.000 0.446 145 K N -1.049 119.379 120.400 0.047 0.000 2.375 145 K HA 0.146 4.458 4.320 -0.013 0.000 0.249 145 K C 0.616 177.241 176.600 0.042 0.000 0.942 145 K CA -0.428 55.883 56.287 0.041 0.000 0.806 145 K CB 2.286 34.807 32.500 0.034 0.000 1.227 145 K HN -0.108 nan 8.250 nan 0.000 0.430 146 E N 0.988 121.212 120.200 0.039 0.000 2.113 146 E HA -0.242 4.100 4.350 -0.013 0.000 0.210 146 E C -0.040 176.582 176.600 0.037 0.000 1.040 146 E CA 1.555 57.979 56.400 0.039 0.000 0.847 146 E CB 0.169 29.890 29.700 0.034 0.000 0.755 146 E HN 0.382 nan 8.360 nan 0.000 0.459 147 T N -2.103 112.470 114.554 0.032 0.000 2.977 147 T HA 0.434 4.776 4.350 -0.013 0.000 0.346 147 T C -0.691 174.025 174.700 0.028 0.000 1.140 147 T CA 0.259 62.376 62.100 0.029 0.000 1.040 147 T CB 0.484 69.367 68.868 0.024 0.000 1.046 147 T HN 0.421 nan 8.240 nan 0.000 0.494 148 W N 1.267 122.586 121.300 0.031 0.000 1.189 148 W HA 0.384 5.036 4.660 -0.013 0.000 0.167 148 W C 1.436 177.974 176.519 0.032 0.000 0.719 148 W CA 0.222 57.585 57.345 0.031 0.000 0.700 148 W CB -0.906 28.574 29.460 0.034 0.000 0.783 148 W HN 1.052 nan 8.180 nan 0.000 0.469 149 T N 0.882 115.456 114.554 0.033 0.000 3.224 149 T HA 0.142 4.484 4.350 -0.013 0.000 0.363 149 T C 1.485 176.203 174.700 0.031 0.000 0.812 149 T CA 2.518 64.638 62.100 0.033 0.000 2.219 149 T CB -1.333 nan 68.868 nan 0.000 1.710 149 T HN 1.863 nan 8.240 nan 0.000 0.588 150 G N -1.513 107.311 108.800 0.040 0.000 3.341 150 G HA2 0.580 4.532 3.960 -0.013 0.000 0.177 150 G HA3 0.580 4.532 3.960 -0.013 0.000 0.177 150 G C -0.496 174.438 174.900 0.057 0.000 1.236 150 G CA -0.219 44.908 45.100 0.044 0.000 0.888 150 G HN 0.481 nan 8.290 nan 0.000 0.644 151 Q N 0.999 120.836 119.800 0.063 0.000 2.312 151 Q HA 0.350 4.682 4.340 -0.013 0.000 0.263 151 Q C -2.442 173.614 176.000 0.093 0.000 0.995 151 Q CA -1.632 54.222 55.803 0.086 0.000 0.853 151 Q CB 2.385 31.174 28.738 0.085 0.000 1.300 151 Q HN 0.229 nan 8.270 nan 0.000 0.448 152 P HA -0.010 nan 4.420 nan 0.000 0.268 152 P C 0.215 177.603 177.300 0.147 0.000 1.205 152 P CA 0.218 63.391 63.100 0.122 0.000 0.771 152 P CB 0.945 32.719 31.700 0.122 0.000 0.858 153 S N 1.063 116.824 115.700 0.103 0.000 2.446 153 S HA 0.109 4.571 4.470 -0.013 0.000 0.225 153 S C 0.674 175.334 174.600 0.101 0.000 1.016 153 S CA 0.281 58.533 58.200 0.086 0.000 0.943 153 S CB 0.061 63.296 63.200 0.057 0.000 0.786 153 S HN 0.290 nan 8.310 nan 0.000 0.508 154 V N 1.137 121.103 119.914 0.086 0.000 3.130 154 V HA 0.458 4.570 4.120 -0.013 0.000 0.310 154 V C -0.538 175.513 176.094 -0.073 0.000 1.158 154 V CA -1.186 61.085 62.300 -0.049 0.000 1.029 154 V CB 1.864 33.530 31.823 -0.261 0.000 1.057 154 V HN 0.369 nan 8.190 nan 0.000 0.436 155 L N 2.527 123.542 121.223 -0.348 0.000 2.517 155 L HA 0.143 4.475 4.340 -0.013 0.000 0.294 155 L C -0.139 176.469 176.870 -0.436 0.000 1.264 155 L CA 0.971 55.314 54.840 -0.828 0.000 0.839 155 L CB 0.091 41.669 42.059 -0.802 0.000 1.098 155 L HN 0.651 nan 8.230 nan 0.000 0.525 156 Q N 3.493 123.053 119.800 -0.401 0.000 2.333 156 Q HA 0.524 4.856 4.340 -0.013 0.000 0.268 156 Q C -0.793 175.109 176.000 -0.164 0.000 1.007 156 Q CA -0.487 55.199 55.803 -0.195 0.000 0.810 156 Q CB 1.780 30.447 28.738 -0.119 0.000 1.264 156 Q HN 0.639 nan 8.270 nan 0.000 0.452 157 V N -0.071 119.783 119.914 -0.101 0.000 3.096 157 V HA 0.944 5.056 4.120 -0.013 0.000 0.319 157 V C -0.408 175.669 176.094 -0.029 0.000 1.103 157 V CA -0.809 61.444 62.300 -0.078 0.000 1.016 157 V CB 2.245 34.027 31.823 -0.069 0.000 1.090 157 V HN 0.439 nan 8.190 nan 0.000 0.449 158 V N 1.906 121.813 119.914 -0.011 0.000 2.903 158 V HA 0.447 4.559 4.120 -0.013 0.000 0.289 158 V C -1.259 174.845 176.094 0.015 0.000 1.355 158 V CA -0.445 61.870 62.300 0.025 0.000 0.953 158 V CB 2.056 33.910 31.823 0.051 0.000 1.102 158 V HN 1.139 nan 8.190 nan 0.000 0.435 159 N N 6.478 125.201 118.700 0.039 0.000 2.430 159 N HA 0.776 5.508 4.740 -0.013 0.000 0.292 159 N C -1.347 174.169 175.510 0.009 0.000 1.051 159 N CA -0.536 52.514 53.050 0.000 0.000 0.917 159 N CB 2.103 40.606 38.487 0.028 0.000 1.164 159 N HN 0.468 nan 8.380 nan 0.000 0.484 160 L N 1.993 123.159 121.223 -0.096 0.000 2.409 160 L HA 0.560 4.892 4.340 -0.013 0.000 0.262 160 L C -2.572 174.182 176.870 -0.194 0.000 0.992 160 L CA -2.107 52.611 54.840 -0.203 0.000 0.817 160 L CB 2.530 44.563 42.059 -0.044 0.000 1.350 160 L HN 0.290 nan 8.230 nan 0.000 0.411 161 P HA 0.264 nan 4.420 nan 0.000 0.277 161 P C -0.718 176.554 177.300 -0.045 0.000 1.240 161 P CA -0.176 62.824 63.100 -0.166 0.000 0.798 161 P CB 0.857 32.420 31.700 -0.229 0.000 0.979 162 I N 2.079 122.650 120.570 0.002 0.000 2.371 162 I HA 0.129 4.291 4.170 -0.013 0.000 0.290 162 I C 0.742 176.791 176.117 -0.115 0.000 1.028 162 I CA -0.451 60.819 61.300 -0.051 0.000 1.345 162 I CB 0.985 38.892 38.000 -0.154 0.000 1.407 162 I HN 0.042 nan 8.210 nan 0.000 0.501 163 V N 6.413 126.230 119.914 -0.162 0.000 3.369 163 V HA 0.184 4.297 4.120 -0.013 0.000 0.309 163 V C -0.082 175.883 176.094 -0.214 0.000 1.069 163 V CA -0.598 61.554 62.300 -0.247 0.000 1.042 163 V CB 1.657 33.194 31.823 -0.477 0.000 1.192 163 V HN 0.666 nan 8.190 nan 0.000 0.447 164 E N 0.593 120.671 120.200 -0.203 0.000 2.214 164 E HA 0.431 4.773 4.350 -0.013 0.000 0.274 164 E C 0.759 177.302 176.600 -0.095 0.000 0.977 164 E CA -0.671 55.651 56.400 -0.130 0.000 0.827 164 E CB 0.731 30.375 29.700 -0.092 0.000 1.130 164 E HN 0.284 nan 8.360 nan 0.000 0.394 165 R N 2.067 122.542 120.500 -0.042 0.000 2.196 165 R HA -0.195 4.137 4.340 -0.013 0.000 0.244 165 R C -0.953 175.360 176.300 0.021 0.000 1.121 165 R CA 2.220 58.328 56.100 0.014 0.000 0.930 165 R CB -1.960 28.359 30.300 0.031 0.000 0.890 165 R HN 0.532 nan 8.270 nan 0.000 0.435 166 P HA -0.151 nan 4.420 nan 0.000 0.205 166 P C 1.736 179.046 177.300 0.016 0.000 1.164 166 P CA 1.499 64.607 63.100 0.014 0.000 0.938 166 P CB -0.424 31.277 31.700 0.002 0.000 0.777 167 V N -0.256 119.640 119.914 -0.030 0.000 2.280 167 V HA -0.380 3.732 4.120 -0.013 0.000 0.258 167 V C 2.731 178.813 176.094 -0.019 0.000 1.081 167 V CA 2.488 64.753 62.300 -0.059 0.000 1.070 167 V CB -2.085 29.614 31.823 -0.207 0.000 0.666 167 V HN 0.223 nan 8.190 nan 0.000 0.450 168 c N -0.217 118.353 118.600 -0.049 0.000 2.442 168 c HA -0.146 4.416 4.570 -0.013 0.000 0.279 168 c C 2.747 177.014 174.090 0.295 0.000 1.237 168 c CA 1.183 57.577 56.329 0.109 0.000 1.722 168 c CB -1.053 41.520 42.510 0.104 0.000 2.056 168 c HN 0.572 nan 8.230 nan 0.000 0.469 169 K N 1.043 121.567 120.400 0.207 0.000 2.020 169 K HA -0.178 4.134 4.320 -0.013 0.000 0.212 169 K C 1.471 178.164 176.600 0.155 0.000 1.050 169 K CA 1.923 58.316 56.287 0.176 0.000 0.929 169 K CB -0.377 32.192 32.500 0.115 0.000 0.714 169 K HN 0.477 nan 8.250 nan 0.000 0.443 170 D N 0.254 120.732 120.400 0.129 0.000 2.264 170 D HA -0.104 4.528 4.640 -0.013 0.000 0.208 170 D C 1.869 178.264 176.300 0.159 0.000 0.966 170 D CA 0.838 54.908 54.000 0.117 0.000 0.864 170 D CB -0.191 40.663 40.800 0.091 0.000 0.933 170 D HN 0.111 nan 8.370 nan 0.000 0.499 171 S N -0.929 114.905 115.700 0.224 0.000 2.419 171 S HA -0.110 4.352 4.470 -0.013 0.000 0.235 171 S C 1.142 175.896 174.600 0.257 0.000 1.019 171 S CA 1.370 59.752 58.200 0.303 0.000 0.982 171 S CB 0.070 63.560 63.200 0.484 0.000 0.789 171 S HN 0.281 nan 8.310 nan 0.000 0.490 172 T N -1.164 113.536 114.554 0.243 0.000 2.831 172 T HA 0.498 4.841 4.350 -0.013 0.000 0.287 172 T C 0.295 175.071 174.700 0.127 0.000 1.070 172 T CA -0.838 61.385 62.100 0.205 0.000 1.010 172 T CB 1.678 70.716 68.868 0.284 0.000 1.264 172 T HN 0.174 nan 8.240 nan 0.000 0.532 173 R N 0.193 120.747 120.500 0.091 0.000 2.307 173 R HA 0.392 4.724 4.340 -0.013 0.000 0.200 173 R C 0.461 176.758 176.300 -0.005 0.000 0.893 173 R CA -0.073 56.049 56.100 0.037 0.000 1.042 173 R CB 0.084 30.396 30.300 0.019 0.000 1.059 173 R HN 0.624 nan 8.270 nan 0.000 0.530 174 I N 1.664 122.223 120.570 -0.018 0.000 2.882 174 I HA 0.029 4.191 4.170 -0.013 0.000 0.286 174 I C 0.643 176.710 176.117 -0.083 0.000 1.139 174 I CA -0.035 61.182 61.300 -0.137 0.000 1.379 174 I CB 0.531 38.299 38.000 -0.386 0.000 1.410 174 I HN 0.019 nan 8.210 nan 0.000 0.594 175 R N 4.233 124.657 120.500 -0.125 0.000 2.316 175 R HA 0.285 4.617 4.340 -0.013 0.000 0.314 175 R C -0.523 175.754 176.300 -0.040 0.000 1.069 175 R CA -0.531 55.525 56.100 -0.073 0.000 0.959 175 R CB 0.374 30.614 30.300 -0.100 0.000 0.987 175 R HN 0.360 nan 8.270 nan 0.000 0.446 176 I N 2.267 122.849 120.570 0.020 0.000 2.834 176 I HA 0.227 4.389 4.170 -0.013 0.000 0.305 176 I C 1.135 177.293 176.117 0.068 0.000 1.008 176 I CA 0.022 61.367 61.300 0.075 0.000 1.273 176 I CB 1.490 39.573 38.000 0.139 0.000 1.432 176 I HN 0.700 nan 8.210 nan 0.000 0.557 177 T N -1.074 113.542 114.554 0.103 0.000 2.804 177 T HA 0.386 4.728 4.350 -0.013 0.000 0.290 177 T C 0.202 174.973 174.700 0.117 0.000 1.099 177 T CA -0.542 61.605 62.100 0.078 0.000 1.011 177 T CB 1.544 70.435 68.868 0.038 0.000 1.291 177 T HN 0.349 nan 8.240 nan 0.000 0.523 178 D N 0.145 120.596 120.400 0.084 0.000 2.363 178 D HA 0.131 4.763 4.640 -0.013 0.000 0.220 178 D C 0.696 177.074 176.300 0.130 0.000 0.994 178 D CA 0.451 54.507 54.000 0.094 0.000 0.890 178 D CB -0.027 40.797 40.800 0.040 0.000 0.906 178 D HN 0.420 nan 8.370 nan 0.000 0.530 179 N N -0.180 118.600 118.700 0.133 0.000 2.279 179 N HA 0.175 4.907 4.740 -0.013 0.000 0.226 179 N C 0.003 175.661 175.510 0.248 0.000 1.126 179 N CA 0.135 53.286 53.050 0.168 0.000 0.846 179 N CB 0.624 39.145 38.487 0.058 0.000 1.050 179 N HN 0.237 nan 8.380 nan 0.000 0.502 180 M N -0.124 119.651 119.600 0.292 0.000 2.744 180 M HA 0.575 5.047 4.480 -0.013 0.000 0.283 180 M C -1.397 175.081 176.300 0.297 0.000 1.275 180 M CA -1.033 54.422 55.300 0.259 0.000 0.796 180 M CB 2.419 35.231 32.600 0.354 0.000 1.739 180 M HN -0.037 nan 8.290 nan 0.000 0.454 181 F N -0.405 119.606 119.950 0.101 0.000 2.744 181 F HA 0.707 5.226 4.527 -0.013 0.000 0.311 181 F C -1.485 174.126 175.800 -0.315 0.000 1.144 181 F CA -1.817 56.128 58.000 -0.092 0.000 0.938 181 F CB 0.380 39.239 39.000 -0.235 0.000 1.292 181 F HN 0.872 nan 8.300 nan 0.000 0.444 182 c N 2.012 120.543 118.600 -0.115 0.000 2.562 182 c HA 1.037 5.600 4.570 -0.013 0.000 0.332 182 c C -0.528 173.534 174.090 -0.046 0.000 1.201 182 c CA 0.058 56.085 56.329 -0.504 0.000 1.803 182 c CB 0.763 42.741 42.510 -0.887 0.000 2.328 182 c HN 1.883 nan 8.230 nan 0.000 0.500 183 A N 2.118 124.971 122.820 0.054 0.000 2.429 183 A HA 0.697 5.009 4.320 -0.013 0.000 0.289 183 A C -1.355 176.340 177.584 0.184 0.000 1.043 183 A CA -0.423 51.726 52.037 0.186 0.000 0.722 183 A CB 0.422 19.670 19.000 0.413 0.000 1.243 183 A HN 0.892 nan 8.150 nan 0.000 0.415 184 Y N 1.119 121.536 120.300 0.195 0.000 2.300 184 Y HA 0.350 4.892 4.550 -0.014 0.000 0.328 184 Y C 1.462 177.504 175.900 0.235 0.000 1.270 184 Y CA -0.155 58.049 58.100 0.173 0.000 1.352 184 Y CB 0.989 39.507 38.460 0.096 0.000 1.286 184 Y HN 0.743 nan 8.280 nan 0.000 0.536 185 K N 0.647 121.278 120.400 0.385 0.000 2.366 185 K HA -0.024 4.288 4.320 -0.013 0.000 0.198 185 K C -0.196 176.520 176.600 0.192 0.000 1.044 185 K CA 0.450 56.925 56.287 0.315 0.000 0.973 185 K CB -0.018 32.622 32.500 0.234 0.000 0.767 185 K HN 0.401 nan 8.250 nan 0.000 0.475 186 K N 0.244 120.462 120.400 -0.303 0.000 2.682 186 K HA -0.244 4.068 4.320 -0.013 0.000 0.590 186 K C -0.228 176.183 176.600 -0.315 0.000 2.569 186 K CA 1.177 57.157 56.287 -0.511 0.000 1.990 186 K CB -0.271 31.422 32.500 -1.345 0.000 2.662 186 K HN 0.261 nan 8.250 nan 0.000 0.269 187 R N -0.942 119.478 120.500 -0.133 0.000 3.041 187 R HA 0.768 5.100 4.340 -0.013 0.000 0.254 187 R C -0.157 176.287 176.300 0.240 0.000 1.244 187 R CA -0.653 55.513 56.100 0.109 0.000 1.023 187 R CB 1.637 31.970 30.300 0.054 0.000 1.332 187 R HN 0.962 nan 8.270 nan 0.000 0.463 188 G N 0.864 109.774 108.800 0.183 0.000 2.535 188 G HA2 0.238 4.190 3.960 -0.013 0.000 0.662 188 G HA3 0.238 4.190 3.960 -0.013 0.000 0.662 188 G C -2.024 172.964 174.900 0.145 0.000 1.417 188 G CA -0.647 44.548 45.100 0.159 0.000 0.866 188 G HN 0.535 nan 8.290 nan 0.000 0.647 189 D N -0.372 120.098 120.400 0.116 0.000 2.599 189 D HA 0.824 5.456 4.640 -0.013 0.000 0.252 189 D C 0.350 176.724 176.300 0.123 0.000 1.232 189 D CA 0.662 54.732 54.000 0.117 0.000 0.819 189 D CB 1.950 42.797 40.800 0.077 0.000 1.401 189 D HN 1.105 nan 8.370 nan 0.000 0.429 190 A N 0.044 122.951 122.820 0.145 0.000 2.252 190 A HA 0.777 5.089 4.320 -0.013 0.000 0.305 190 A C -0.057 177.588 177.584 0.100 0.000 1.097 190 A CA -0.196 51.928 52.037 0.145 0.000 0.849 190 A CB 0.771 19.891 19.000 0.200 0.000 1.142 190 A HN 0.721 nan 8.150 nan 0.000 0.499 191 c N -0.864 117.799 118.600 0.104 0.000 3.276 191 c HA 0.614 5.176 4.570 -0.013 0.000 0.370 191 c C -0.691 173.463 174.090 0.106 0.000 1.624 191 c CA -0.491 55.892 56.329 0.091 0.000 1.179 191 c CB 0.025 42.582 42.510 0.079 0.000 1.909 191 c HN 1.009 nan 8.230 nan 0.000 0.434 192 E N 0.437 120.695 120.200 0.096 0.000 2.508 192 E HA 0.375 4.717 4.350 -0.013 0.000 0.266 192 E C 1.129 177.800 176.600 0.119 0.000 1.010 192 E CA 2.174 58.636 56.400 0.103 0.000 0.955 192 E CB -0.007 29.742 29.700 0.081 0.000 0.946 192 E HN 1.651 nan 8.360 nan 0.000 0.454 193 G N 2.223 111.104 108.800 0.134 0.000 2.168 193 G HA2 -0.356 3.596 3.960 -0.013 0.000 0.263 193 G HA3 -0.356 3.596 3.960 -0.013 0.000 0.263 193 G C 0.670 175.675 174.900 0.175 0.000 0.977 193 G CA 0.612 45.799 45.100 0.145 0.000 0.659 193 G HN 0.613 nan 8.290 nan 0.000 0.533 194 D N 0.110 120.614 120.400 0.172 0.000 2.388 194 D HA 0.251 4.883 4.640 -0.013 0.000 0.208 194 D C 1.621 178.032 176.300 0.185 0.000 1.035 194 D CA 0.727 54.833 54.000 0.176 0.000 0.875 194 D CB 0.272 41.165 40.800 0.155 0.000 0.984 194 D HN 0.433 nan 8.370 nan 0.000 0.508 195 S N -0.576 115.243 115.700 0.199 0.000 2.549 195 S HA 0.280 4.742 4.470 -0.013 0.000 0.278 195 S C 1.644 176.322 174.600 0.129 0.000 1.344 195 S CA 0.575 58.885 58.200 0.184 0.000 1.025 195 S CB 0.509 63.823 63.200 0.190 0.000 0.851 195 S HN 0.482 nan 8.310 nan 0.000 0.530 196 G N 1.014 109.876 108.800 0.103 0.000 2.396 196 G HA2 -0.225 3.727 3.960 -0.013 0.000 0.242 196 G HA3 -0.225 3.727 3.960 -0.013 0.000 0.242 196 G C 0.531 175.526 174.900 0.158 0.000 1.069 196 G CA 0.247 45.411 45.100 0.107 0.000 0.633 196 G HN 1.323 nan 8.290 nan 0.000 0.517 197 G N 1.573 110.479 108.800 0.178 0.000 2.630 197 G HA2 0.458 4.410 3.960 -0.013 0.000 0.236 197 G HA3 0.458 4.410 3.960 -0.013 0.000 0.236 197 G C -1.908 173.110 174.900 0.197 0.000 1.248 197 G CA 0.309 45.519 45.100 0.183 0.000 0.844 197 G HN 0.479 nan 8.290 nan 0.000 0.588 198 P HA 0.300 nan 4.420 nan 0.000 0.292 198 P C -1.193 176.234 177.300 0.211 0.000 1.283 198 P CA -0.660 62.559 63.100 0.198 0.000 0.835 198 P CB 1.360 33.169 31.700 0.182 0.000 1.017 199 F N 5.028 125.001 119.950 0.038 0.000 2.332 199 F HA 0.430 4.949 4.527 -0.013 0.000 0.368 199 F C -0.651 175.175 175.800 0.044 0.000 1.110 199 F CA -0.789 57.187 58.000 -0.040 0.000 1.087 199 F CB 0.459 39.312 39.000 -0.246 0.000 1.235 199 F HN 0.165 nan 8.300 nan 0.000 0.470 200 V N 3.942 123.875 119.914 0.031 0.000 3.019 200 V HA 0.708 4.820 4.120 -0.013 0.000 0.317 200 V C -0.749 175.397 176.094 0.087 0.000 1.094 200 V CA -1.022 61.358 62.300 0.133 0.000 1.000 200 V CB 2.139 34.024 31.823 0.103 0.000 1.060 200 V HN 0.818 nan 8.190 nan 0.000 0.443 201 M N 1.972 121.688 119.600 0.193 0.000 2.446 201 M HA 0.524 4.996 4.480 -0.013 0.000 0.294 201 M C -0.959 175.304 176.300 -0.063 0.000 1.158 201 M CA -0.579 54.760 55.300 0.064 0.000 0.899 201 M CB 2.577 35.225 32.600 0.081 0.000 1.687 201 M HN 0.867 nan 8.290 nan 0.000 0.455 202 K N 1.485 121.584 120.400 -0.501 0.000 2.234 202 K HA 0.398 4.711 4.320 -0.013 0.000 0.277 202 K C 0.089 176.475 176.600 -0.356 0.000 1.038 202 K CA -0.205 55.569 56.287 -0.856 0.000 0.888 202 K CB 1.510 33.033 32.500 -1.627 0.000 1.091 202 K HN 0.676 nan 8.250 nan 0.000 0.467 203 S N 3.944 119.553 115.700 -0.151 0.000 2.110 203 S HA -0.136 4.326 4.470 -0.013 0.000 0.152 203 S C 0.728 175.272 174.600 -0.094 0.000 1.404 203 S CA 1.256 59.429 58.200 -0.044 0.000 2.390 203 S CB -0.428 62.854 63.200 0.137 0.000 0.276 203 S HN 1.031 nan 8.310 nan 0.000 0.349 204 N N 1.347 120.059 118.700 0.019 0.000 2.328 204 N HA -0.429 4.303 4.740 -0.013 0.000 0.230 204 N C 0.371 175.892 175.510 0.019 0.000 1.344 204 N CA 1.718 54.789 53.050 0.035 0.000 0.865 204 N CB -2.098 36.437 38.487 0.080 0.000 1.288 204 N HN 0.949 nan 8.380 nan 0.000 0.616 205 N N -1.141 117.551 118.700 -0.012 0.000 2.714 205 N HA -0.326 4.406 4.740 -0.013 0.000 0.250 205 N C -0.863 174.593 175.510 -0.090 0.000 1.117 205 N CA 0.836 53.843 53.050 -0.071 0.000 0.719 205 N CB -0.751 37.707 38.487 -0.049 0.000 1.081 205 N HN 0.596 nan 8.380 nan 0.000 0.557 206 R N -0.922 119.542 120.500 -0.059 0.000 2.607 206 R HA 0.404 4.736 4.340 -0.013 0.000 0.261 206 R C -0.691 175.462 176.300 -0.244 0.000 1.051 206 R CA -0.435 55.609 56.100 -0.093 0.000 1.110 206 R CB 0.474 30.689 30.300 -0.142 0.000 1.158 206 R HN 0.137 nan 8.270 nan 0.000 0.543 207 W N 0.703 121.849 121.300 -0.256 0.000 2.390 207 W HA 0.309 4.962 4.660 -0.012 0.000 0.312 207 W C -0.581 175.565 176.519 -0.621 0.000 1.123 207 W CA -0.010 57.147 57.345 -0.313 0.000 1.202 207 W CB 0.607 29.864 29.460 -0.337 0.000 1.251 207 W HN 0.363 nan 8.180 nan 0.000 0.511 208 Y N 1.228 121.522 120.300 -0.012 0.000 2.487 208 Y HA 0.278 4.820 4.550 -0.012 0.000 0.337 208 Y C 0.221 176.105 175.900 -0.028 0.000 1.076 208 Y CA -1.183 56.892 58.100 -0.041 0.000 1.115 208 Y CB 1.714 40.174 38.460 0.001 0.000 1.235 208 Y HN 0.279 nan 8.280 nan 0.000 0.468 209 Q N 2.879 122.740 119.800 0.101 0.000 2.303 209 Q HA 0.287 4.619 4.340 -0.013 0.000 0.257 209 Q C -0.231 175.926 176.000 0.261 0.000 0.941 209 Q CA -0.405 55.475 55.803 0.128 0.000 0.931 209 Q CB 0.791 29.563 28.738 0.058 0.000 1.215 209 Q HN 0.799 nan 8.270 nan 0.000 0.437 210 M N 1.854 121.656 119.600 0.337 0.000 2.858 210 M HA 0.303 4.775 4.480 -0.013 0.000 0.255 210 M C 0.801 177.331 176.300 0.383 0.000 1.336 210 M CA 0.628 56.148 55.300 0.366 0.000 1.220 210 M CB 0.002 32.826 32.600 0.374 0.000 1.252 210 M HN 0.611 nan 8.290 nan 0.000 0.538 211 G N 0.474 109.473 108.800 0.331 0.000 2.685 211 G HA2 0.765 4.717 3.960 -0.013 0.000 0.298 211 G HA3 0.765 4.717 3.960 -0.013 0.000 0.298 211 G C -1.214 173.740 174.900 0.091 0.000 1.277 211 G CA -0.516 44.550 45.100 -0.057 0.000 0.986 211 G HN 0.140 nan 8.290 nan 0.000 0.487 212 I N 0.013 120.624 120.570 0.069 0.000 2.608 212 I HA 0.243 4.405 4.170 -0.013 0.000 0.295 212 I C -0.341 175.912 176.117 0.227 0.000 1.049 212 I CA -1.025 60.370 61.300 0.160 0.000 1.063 212 I CB 2.629 40.702 38.000 0.122 0.000 1.248 212 I HN 0.083 nan 8.210 nan 0.000 0.424 213 V N 4.953 125.031 119.914 0.273 0.000 2.421 213 V HA 0.016 4.128 4.120 -0.013 0.000 0.271 213 V C 0.829 177.004 176.094 0.135 0.000 1.031 213 V CA 0.726 63.162 62.300 0.227 0.000 1.032 213 V CB 0.856 32.833 31.823 0.257 0.000 1.009 213 V HN 0.940 nan 8.190 nan 0.000 0.477 214 S N 5.748 121.478 115.700 0.050 0.000 2.655 214 S HA 0.281 4.743 4.470 -0.013 0.000 0.231 214 S C 0.157 175.000 174.600 0.405 0.000 1.044 214 S CA -0.028 58.330 58.200 0.264 0.000 0.910 214 S CB 0.385 63.755 63.200 0.284 0.000 0.833 214 S HN 0.847 nan 8.310 nan 0.000 0.581 215 W N -0.251 121.059 121.300 0.016 0.000 2.961 215 W HA 0.650 5.302 4.660 -0.013 0.000 0.368 215 W C -0.508 176.036 176.519 0.041 0.000 1.213 215 W CA -0.521 56.827 57.345 0.006 0.000 1.173 215 W CB 0.370 29.819 29.460 -0.019 0.000 1.487 215 W HN 0.448 nan 8.180 nan 0.000 0.585 216 G N 0.175 109.250 108.800 0.458 0.000 2.451 216 G HA2 0.461 4.414 3.960 -0.013 0.000 0.292 216 G HA3 0.461 4.414 3.960 -0.013 0.000 0.292 216 G C -1.962 173.151 174.900 0.355 0.000 1.427 216 G CA -0.840 44.421 45.100 0.268 0.000 0.792 216 G HN 0.535 nan 8.290 nan 0.000 0.498 220 c N 0.058 118.681 118.600 0.039 0.000 2.616 220 c HA 0.785 5.348 4.570 -0.013 0.000 0.243 220 c C -0.168 173.939 174.090 0.029 0.000 1.108 220 c CA -0.607 55.745 56.329 0.039 0.000 0.879 220 c CB -1.062 41.478 42.510 0.050 0.000 1.791 220 c HN 0.809 nan 8.230 nan 0.000 0.716 221 R N -0.263 120.223 120.500 -0.025 0.000 3.329 221 R HA 0.268 4.600 4.340 -0.013 0.000 0.251 221 R C -2.052 174.202 176.300 -0.076 0.000 1.023 221 R CA -0.696 55.383 56.100 -0.035 0.000 1.009 221 R CB 0.993 31.279 30.300 -0.024 0.000 1.250 221 R HN 0.469 nan 8.270 nan 0.000 0.518 222 D N 1.108 121.477 120.400 -0.051 0.000 2.412 222 D HA 0.333 4.965 4.640 -0.013 0.000 0.257 222 D C 1.167 177.404 176.300 -0.104 0.000 1.217 222 D CA 2.222 56.186 54.000 -0.060 0.000 0.897 222 D CB 0.659 41.446 40.800 -0.023 0.000 1.132 222 D HN 1.023 nan 8.370 nan 0.000 0.493 223 G N 2.473 111.156 108.800 -0.194 0.000 2.359 223 G HA2 -0.292 3.660 3.960 -0.013 0.000 0.298 223 G HA3 -0.292 3.660 3.960 -0.013 0.000 0.298 223 G C 0.107 174.763 174.900 -0.408 0.000 1.030 223 G CA 0.333 45.250 45.100 -0.305 0.000 1.149 223 G HN 0.486 nan 8.290 nan 0.000 0.512 224 K N -0.497 119.521 120.400 -0.637 0.000 2.535 224 K HA 0.689 5.001 4.320 -0.013 0.000 0.251 224 K C -0.572 175.676 176.600 -0.586 0.000 0.942 224 K CA -0.801 55.267 56.287 -0.365 0.000 0.798 224 K CB 1.266 33.701 32.500 -0.109 0.000 1.267 224 K HN 0.206 nan 8.250 nan 0.000 0.434 225 Y N -0.157 120.109 120.300 -0.056 0.000 2.621 225 Y HA 0.694 5.236 4.550 -0.013 0.000 0.334 225 Y C 1.008 176.694 175.900 -0.356 0.000 1.074 225 Y CA -1.157 56.827 58.100 -0.193 0.000 1.149 225 Y CB 1.552 39.866 38.460 -0.243 0.000 1.302 225 Y HN 0.611 nan 8.280 nan 0.000 0.501 226 G N 0.227 108.865 108.800 -0.271 0.000 2.400 226 G HA2 0.505 4.457 3.960 -0.013 0.000 0.301 226 G HA3 0.505 4.457 3.960 -0.013 0.000 0.301 226 G C -1.678 172.558 174.900 -1.107 0.000 1.154 226 G CA -0.371 44.416 45.100 -0.521 0.000 0.852 226 G HN 0.327 nan 8.290 nan 0.000 0.511 227 F N 0.588 119.874 119.950 -1.107 0.000 2.415 227 F HA 0.464 4.983 4.527 -0.013 0.000 0.348 227 F C -0.317 174.798 175.800 -1.141 0.000 1.119 227 F CA -0.322 56.986 58.000 -1.153 0.000 1.069 227 F CB 1.608 39.503 39.000 -1.842 0.000 1.124 227 F HN 0.311 nan 8.300 nan 0.000 0.472 228 Y N 0.739 120.650 120.300 -0.648 0.000 2.446 228 Y HA 0.390 4.932 4.550 -0.013 0.000 0.338 228 Y C 0.646 176.203 175.900 -0.571 0.000 1.055 228 Y CA -1.133 56.534 58.100 -0.723 0.000 1.101 228 Y CB 1.297 38.981 38.460 -1.293 0.000 1.221 228 Y HN 0.439 nan 8.280 nan 0.000 0.460 229 T N 2.267 116.734 114.554 -0.144 0.000 2.932 229 T HA -0.065 4.277 4.350 -0.013 0.000 0.312 229 T C -0.339 174.344 174.700 -0.029 0.000 1.071 229 T CA 0.077 62.170 62.100 -0.011 0.000 1.128 229 T CB -0.098 68.811 68.868 0.068 0.000 0.984 229 T HN 0.432 nan 8.240 nan 0.000 0.549 230 H N 3.379 122.473 119.070 0.041 0.000 2.872 230 H HA 0.291 4.839 4.556 -0.013 0.000 0.273 230 H C 0.838 176.250 175.328 0.141 0.000 1.205 230 H CA -0.617 55.531 56.048 0.166 0.000 1.342 230 H CB 0.166 30.054 29.762 0.209 0.000 1.469 230 H HN 0.368 nan 8.280 nan 0.000 0.487 231 V N 5.795 125.968 119.914 0.432 0.000 2.379 231 V HA -0.222 3.890 4.120 -0.013 0.000 0.245 231 V C 2.114 178.340 176.094 0.221 0.000 1.044 231 V CA 1.552 64.022 62.300 0.285 0.000 1.036 231 V CB -0.726 31.242 31.823 0.242 0.000 0.664 231 V HN 0.653 nan 8.190 nan 0.000 0.453 232 F N 1.519 121.678 119.950 0.348 0.000 2.091 232 F HA -0.242 4.277 4.527 -0.014 0.000 0.299 232 F C 2.405 178.237 175.800 0.053 0.000 1.103 232 F CA 2.273 60.375 58.000 0.169 0.000 1.228 232 F CB -0.305 38.786 39.000 0.152 0.000 0.984 232 F HN -0.012 nan 8.300 nan 0.000 0.477 233 R N -0.173 120.089 120.500 -0.396 0.000 2.339 233 R HA 0.106 4.438 4.340 -0.013 0.000 0.199 233 R C 1.133 177.306 176.300 -0.212 0.000 1.018 233 R CA 0.591 56.464 56.100 -0.379 0.000 1.036 233 R CB -0.140 29.914 30.300 -0.409 0.000 0.899 233 R HN 0.429 nan 8.270 nan 0.000 0.473 234 L N -0.731 120.422 121.223 -0.116 0.000 3.016 234 L HA 0.163 4.495 4.340 -0.013 0.000 0.267 234 L C 1.594 178.515 176.870 0.084 0.000 1.182 234 L CA -0.114 54.750 54.840 0.040 0.000 0.997 234 L CB 0.240 42.362 42.059 0.106 0.000 1.354 234 L HN 0.027 nan 8.230 nan 0.000 0.569 235 K N 0.842 121.173 120.400 -0.115 0.000 2.280 235 K HA -0.160 4.152 4.320 -0.013 0.000 0.202 235 K C 1.398 177.947 176.600 -0.085 0.000 1.047 235 K CA 1.061 57.271 56.287 -0.128 0.000 0.942 235 K CB 0.368 32.675 32.500 -0.322 0.000 0.739 235 K HN 0.071 nan 8.250 nan 0.000 0.457 236 K N -0.786 119.576 120.400 -0.062 0.000 2.305 236 K HA -0.084 4.228 4.320 -0.013 0.000 0.199 236 K C 1.191 177.803 176.600 0.020 0.000 1.047 236 K CA 0.639 56.906 56.287 -0.032 0.000 0.976 236 K CB -0.430 32.054 32.500 -0.026 0.000 0.765 236 K HN 0.306 nan 8.250 nan 0.000 0.474 237 W N 1.159 122.397 121.300 -0.103 0.000 2.418 237 W HA 0.005 4.657 4.660 -0.013 0.000 0.292 237 W C 1.309 177.730 176.519 -0.165 0.000 1.213 237 W CA 0.993 58.263 57.345 -0.125 0.000 1.283 237 W CB -0.079 29.308 29.460 -0.122 0.000 1.119 237 W HN -0.075 nan 8.180 nan 0.000 0.542 238 I N 0.914 121.407 120.570 -0.128 0.000 2.099 238 I HA -0.389 3.773 4.170 -0.013 0.000 0.239 238 I C 2.471 178.294 176.117 -0.490 0.000 1.066 238 I CA 1.957 63.014 61.300 -0.404 0.000 1.324 238 I CB -0.975 36.933 38.000 -0.153 0.000 1.037 238 I HN 0.014 nan 8.210 nan 0.000 0.401 239 Q N 0.184 119.810 119.800 -0.290 0.000 2.248 239 Q HA -0.216 4.116 4.340 -0.013 0.000 0.208 239 Q C 2.340 178.160 176.000 -0.301 0.000 0.984 239 Q CA 1.617 57.269 55.803 -0.252 0.000 0.875 239 Q CB -0.125 28.527 28.738 -0.144 0.000 0.910 239 Q HN 0.252 nan 8.270 nan 0.000 0.433 240 K N -0.353 119.841 120.400 -0.343 0.000 2.017 240 K HA -0.054 4.258 4.320 -0.013 0.000 0.207 240 K C 2.120 178.438 176.600 -0.471 0.000 1.035 240 K CA 1.022 57.112 56.287 -0.329 0.000 0.947 240 K CB -0.726 31.628 32.500 -0.244 0.000 0.749 240 K HN 0.290 nan 8.250 nan 0.000 0.443 241 V N 0.342 119.802 119.914 -0.757 0.000 2.511 241 V HA -0.118 3.994 4.120 -0.013 0.000 0.257 241 V C 1.769 177.391 176.094 -0.787 0.000 1.088 241 V CA 1.727 63.515 62.300 -0.853 0.000 1.098 241 V CB -1.002 30.039 31.823 -1.303 0.000 0.674 241 V HN 0.385 nan 8.190 nan 0.000 0.470 242 I N 2.891 122.986 120.570 -0.791 0.000 2.664 242 I HA 0.226 4.388 4.170 -0.013 0.000 0.291 242 I C -0.271 175.640 176.117 -0.343 0.000 1.120 242 I CA 0.090 60.960 61.300 -0.718 0.000 1.503 242 I CB -0.420 37.049 38.000 -0.886 0.000 1.506 242 I HN 0.610 nan 8.210 nan 0.000 0.621 243 D N 3.030 123.283 120.400 -0.245 0.000 2.484 243 D HA 0.389 5.021 4.640 -0.013 0.000 0.223 243 D C -0.590 175.662 176.300 -0.081 0.000 1.350 243 D CA 0.114 54.043 54.000 -0.118 0.000 0.940 243 D CB -0.081 40.656 40.800 -0.105 0.000 1.525 243 D HN 0.306 nan 8.370 nan 0.000 0.504 244 Q N 0.000 119.790 119.800 -0.017 0.000 2.315 244 Q HA 0.000 4.332 4.340 -0.013 0.000 0.214 244 Q CA 0.000 55.827 55.803 0.040 0.000 1.022 244 Q CB 0.000 nan 28.738 nan 0.000 1.108 244 Q HN 0.000 nan 8.270 nan 0.000 0.481