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 1dm4_1_B DATA FIRST_RESID 16 DATA SEQUENCE IVEGSDAEIG MSPWQVMLFR SPQELLcGAS LISDRWVLTA AHcLTENDLL DATA SEQUENCE VRIGKHSRTR YRNIEKISML EKIYIHPRYN WENLDRDIAL MKLKKPVAFS DATA SEQUENCE DYIHPVCLPD RETLLQAGYK GRVTGWGNLK ETXXGQPSVL QVVNLPIVER DATA SEQUENCE PVcKDSTRIR ITDNMFcAYK KRGDAcEGDA GGPFVMKSNN RWYQMGIVSW DATA SEQUENCE GEXGcRDGKY GFYTHVFRLK KWIQKVIDQF GE 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 0.000 176.151 176.117 0.057 0.000 1.063 16 I CA 0.000 61.337 61.300 0.062 0.000 1.566 16 I CB 0.000 38.023 38.000 0.039 0.000 1.214 17 V N 5.102 125.055 119.914 0.064 0.000 2.417 17 V HA 0.491 4.611 4.120 0.000 0.000 0.291 17 V C 0.521 176.650 176.094 0.059 0.000 1.024 17 V CA -0.299 62.034 62.300 0.056 0.000 0.861 17 V CB 1.479 33.336 31.823 0.056 0.000 0.985 17 V HN 0.884 nan 8.190 nan 0.000 0.436 18 E N 1.759 121.984 120.200 0.042 0.000 2.957 18 E HA -0.165 4.185 4.350 0.000 0.000 0.287 18 E C 0.445 177.068 176.600 0.039 0.000 0.976 18 E CA 1.117 57.539 56.400 0.035 0.000 0.907 18 E CB -1.152 28.573 29.700 0.041 0.000 1.456 18 E HN 1.026 nan 8.360 nan 0.000 0.421 19 G N -0.521 108.301 108.800 0.037 0.000 2.971 19 G HA2 0.763 4.723 3.960 0.000 0.000 0.235 19 G HA3 0.763 4.723 3.960 0.000 0.000 0.235 19 G C -0.118 174.790 174.900 0.014 0.000 1.351 19 G CA 0.351 45.471 45.100 0.032 0.000 1.039 19 G HN 0.379 nan 8.290 nan 0.000 0.563 20 S N -1.399 114.302 115.700 0.002 0.000 2.685 20 S HA 0.505 4.975 4.470 0.000 0.000 0.282 20 S C -1.628 172.960 174.600 -0.020 0.000 1.159 20 S CA -0.816 57.382 58.200 -0.003 0.000 0.833 20 S CB 1.741 64.942 63.200 0.003 0.000 1.151 20 S HN 0.337 nan 8.310 nan 0.000 0.485 21 D N 1.762 122.154 120.400 -0.013 0.000 2.493 21 D HA 0.513 5.153 4.640 0.000 0.000 0.240 21 D C 0.815 177.111 176.300 -0.007 0.000 1.142 21 D CA 0.569 54.558 54.000 -0.018 0.000 0.872 21 D CB 0.729 41.541 40.800 0.019 0.000 1.173 21 D HN 0.845 nan 8.370 nan 0.000 0.467 22 A N 3.302 126.101 122.820 -0.035 0.000 2.364 22 A HA 0.173 4.493 4.320 0.000 0.000 0.258 22 A C 0.426 178.079 177.584 0.116 0.000 1.131 22 A CA -0.064 51.968 52.037 -0.009 0.000 0.800 22 A CB 0.345 19.302 19.000 -0.072 0.000 1.086 22 A HN 0.586 nan 8.150 nan 0.000 0.508 23 E N -0.016 120.211 120.200 0.044 0.000 2.199 23 E HA 0.352 4.702 4.350 0.000 0.000 0.269 23 E C -0.711 175.840 176.600 -0.081 0.000 0.899 23 E CA -0.875 55.518 56.400 -0.011 0.000 0.772 23 E CB 1.373 31.046 29.700 -0.044 0.000 1.155 23 E HN 0.453 nan 8.360 nan 0.000 0.408 24 I N 1.769 122.216 120.570 -0.206 0.000 2.919 24 I HA -0.102 4.068 4.170 0.000 0.000 0.303 24 I C 1.594 177.665 176.117 -0.077 0.000 1.221 24 I CA 1.220 62.397 61.300 -0.205 0.000 1.444 24 I CB -0.792 37.089 38.000 -0.198 0.000 1.331 24 I HN 0.988 nan 8.210 nan 0.000 0.572 25 G N 5.311 114.094 108.800 -0.029 0.000 2.180 25 G HA2 -0.355 3.605 3.960 0.000 0.000 0.263 25 G HA3 -0.355 3.605 3.960 0.000 0.000 0.263 25 G C 0.952 175.688 174.900 -0.273 0.000 0.989 25 G CA 0.741 45.763 45.100 -0.130 0.000 0.692 25 G HN 0.719 nan 8.290 nan 0.000 0.526 26 M N -0.560 118.876 119.600 -0.272 0.000 2.388 26 M HA 0.305 4.785 4.480 0.000 0.000 0.265 26 M C 0.956 176.903 176.300 -0.588 0.000 1.088 26 M CA 1.739 56.833 55.300 -0.343 0.000 1.134 26 M CB 0.415 32.876 32.600 -0.231 0.000 1.384 26 M HN 0.120 nan 8.290 nan 0.000 0.447 27 S N 1.101 116.420 115.700 -0.636 0.000 2.300 27 S HA 0.322 4.792 4.470 0.000 0.000 0.172 27 S C -2.108 171.843 174.600 -1.082 0.000 1.484 27 S CA -1.024 56.576 58.200 -1.000 0.000 1.265 27 S CB 0.836 63.667 63.200 -0.615 0.000 1.313 27 S HN 0.235 nan 8.310 nan 0.000 0.387 28 P HA -0.045 nan 4.420 nan 0.000 0.226 28 P C 0.549 177.601 177.300 -0.412 0.000 1.146 28 P CA 0.820 63.535 63.100 -0.641 0.000 0.773 28 P CB -0.237 31.172 31.700 -0.486 0.000 0.772 29 W N -1.646 119.625 121.300 -0.049 0.000 3.220 29 W HA 0.433 5.093 4.660 0.000 0.000 0.328 29 W C 0.394 176.927 176.519 0.024 0.000 1.205 29 W CA -0.620 56.718 57.345 -0.013 0.000 1.773 29 W CB -1.395 28.054 29.460 -0.018 0.000 1.086 29 W HN -0.195 nan 8.180 nan 0.000 0.622 30 Q N 2.578 122.322 119.800 -0.094 0.000 2.244 30 Q HA 0.258 4.598 4.340 0.000 0.000 0.276 30 Q C -0.795 175.305 176.000 0.167 0.000 1.122 30 Q CA 0.331 56.146 55.803 0.020 0.000 0.920 30 Q CB 0.498 29.126 28.738 -0.184 0.000 1.186 30 Q HN 0.143 nan 8.270 nan 0.000 0.393 31 V N 5.942 126.000 119.914 0.241 0.000 2.581 31 V HA 0.438 4.558 4.120 0.000 0.000 0.303 31 V C -0.193 176.105 176.094 0.341 0.000 1.041 31 V CA -0.885 61.573 62.300 0.263 0.000 0.907 31 V CB 1.867 33.818 31.823 0.212 0.000 0.994 31 V HN 0.940 nan 8.190 nan 0.000 0.442 32 M N 5.493 125.277 119.600 0.306 0.000 2.149 32 M HA 0.509 4.989 4.480 0.000 0.000 0.342 32 M C -1.393 175.011 176.300 0.175 0.000 1.068 32 M CA -0.427 55.020 55.300 0.246 0.000 0.991 32 M CB 0.994 33.555 32.600 -0.065 0.000 1.596 32 M HN 0.576 nan 8.290 nan 0.000 0.439 33 L N 6.091 127.416 121.223 0.170 0.000 2.283 33 L HA 0.405 4.745 4.340 0.000 0.000 0.287 33 L C -1.640 175.313 176.870 0.140 0.000 1.073 33 L CA -0.203 54.717 54.840 0.134 0.000 0.822 33 L CB 0.474 42.589 42.059 0.093 0.000 1.186 33 L HN 0.791 nan 8.230 nan 0.000 0.436 34 F N 4.928 124.872 119.950 -0.010 0.000 2.480 34 F HA 0.481 5.008 4.527 0.000 0.000 0.329 34 F C 0.500 176.288 175.800 -0.020 0.000 1.091 34 F CA -0.526 57.457 58.000 -0.028 0.000 0.972 34 F CB 1.399 40.372 39.000 -0.045 0.000 1.150 34 F HN 0.462 nan 8.300 nan 0.000 0.467 35 R N 1.448 121.628 120.500 -0.534 0.000 2.519 35 R HA 0.412 4.752 4.340 0.000 0.000 0.244 35 R C -0.662 175.552 176.300 -0.142 0.000 1.241 35 R CA -0.602 55.307 56.100 -0.318 0.000 1.120 35 R CB 1.121 31.212 30.300 -0.349 0.000 1.333 35 R HN 0.626 nan 8.270 nan 0.000 0.587 36 S N 1.368 117.067 115.700 -0.001 0.000 2.448 36 S HA 0.285 4.755 4.470 0.000 0.000 0.279 36 S C -2.146 172.432 174.600 -0.036 0.000 1.195 36 S CA -1.465 56.729 58.200 -0.011 0.000 1.051 36 S CB 0.513 63.714 63.200 0.002 0.000 0.948 36 S HN 0.331 nan 8.310 nan 0.000 0.493 37 P HA 0.102 nan 4.420 nan 0.000 0.267 37 P C -0.744 176.493 177.300 -0.105 0.000 1.209 37 P CA -0.160 62.905 63.100 -0.059 0.000 0.763 37 P CB 0.225 31.885 31.700 -0.067 0.000 0.816 38 Q N 2.635 122.405 119.800 -0.051 0.000 2.318 38 Q HA 0.014 4.354 4.340 0.000 0.000 0.270 38 Q C 0.209 176.007 176.000 -0.336 0.000 1.237 38 Q CA 0.702 56.476 55.803 -0.049 0.000 0.937 38 Q CB -0.124 28.755 28.738 0.235 0.000 1.375 38 Q HN 0.526 nan 8.270 nan 0.000 0.452 39 E N 1.553 121.284 120.200 -0.782 0.000 2.408 39 E HA 0.512 4.862 4.350 0.000 0.000 0.275 39 E C -1.289 174.701 176.600 -1.017 0.000 0.935 39 E CA -1.127 54.874 56.400 -0.665 0.000 0.775 39 E CB 1.213 30.719 29.700 -0.325 0.000 1.277 39 E HN 0.275 nan 8.360 nan 0.000 0.455 40 L N 1.970 122.875 121.223 -0.531 0.000 2.305 40 L HA 0.340 4.680 4.340 0.000 0.000 0.281 40 L C -0.121 176.653 176.870 -0.161 0.000 1.085 40 L CA -0.219 54.455 54.840 -0.275 0.000 0.813 40 L CB 1.083 43.106 42.059 -0.060 0.000 1.157 40 L HN 0.837 nan 8.230 nan 0.000 0.436 41 L N 3.036 124.204 121.223 -0.093 0.000 2.717 41 L HA 0.603 4.943 4.340 0.000 0.000 0.239 41 L C 0.232 177.119 176.870 0.029 0.000 1.086 41 L CA 0.217 55.032 54.840 -0.042 0.000 0.897 41 L CB 0.268 42.281 42.059 -0.077 0.000 1.214 41 L HN 0.712 nan 8.230 nan 0.000 0.508 42 c N -1.446 117.192 118.600 0.064 0.000 3.255 42 c HA 0.811 5.381 4.570 0.000 0.000 0.370 42 c C 0.256 174.455 174.090 0.182 0.000 1.823 42 c CA -0.405 55.989 56.329 0.109 0.000 1.131 42 c CB 1.007 43.550 42.510 0.055 0.000 2.141 42 c HN 0.541 nan 8.230 nan 0.000 0.419 43 G N -0.525 108.393 108.800 0.196 0.000 2.730 43 G HA2 0.992 4.952 3.960 0.000 0.000 0.289 43 G HA3 0.992 4.952 3.960 0.000 0.000 0.289 43 G C -1.156 173.863 174.900 0.198 0.000 1.341 43 G CA 0.298 45.554 45.100 0.259 0.000 0.932 43 G HN 1.759 nan 8.290 nan 0.000 0.481 44 A N -0.706 122.243 122.820 0.215 0.000 2.467 44 A HA 0.922 5.242 4.320 0.000 0.000 0.301 44 A C -0.426 177.292 177.584 0.224 0.000 1.126 44 A CA 0.226 52.381 52.037 0.197 0.000 0.632 44 A CB 0.978 20.085 19.000 0.179 0.000 1.331 44 A HN 2.168 nan 8.150 nan 0.000 0.482 45 S N -0.689 115.149 115.700 0.229 0.000 2.627 45 S HA 0.770 5.240 4.470 0.000 0.000 0.283 45 S C -1.080 173.667 174.600 0.244 0.000 1.127 45 S CA -0.687 57.672 58.200 0.266 0.000 0.863 45 S CB 1.495 64.851 63.200 0.260 0.000 1.121 45 S HN 1.139 nan 8.310 nan 0.000 0.479 46 L N 2.401 123.780 121.223 0.260 0.000 2.264 46 L HA 0.509 4.849 4.340 0.000 0.000 0.289 46 L C 0.270 177.248 176.870 0.179 0.000 1.044 46 L CA -0.723 54.249 54.840 0.220 0.000 0.807 46 L CB 1.069 43.246 42.059 0.198 0.000 1.192 46 L HN 0.978 nan 8.230 nan 0.000 0.425 47 I N 0.033 120.716 120.570 0.187 0.000 4.181 47 I HA 0.239 4.409 4.170 0.000 0.000 0.331 47 I C 0.457 176.666 176.117 0.153 0.000 1.312 47 I CA -0.082 61.297 61.300 0.131 0.000 1.146 47 I CB 0.605 38.680 38.000 0.125 0.000 1.074 47 I HN 0.492 nan 8.210 nan 0.000 0.402 48 S N 0.757 116.605 115.700 0.247 0.000 3.121 48 S HA 0.280 4.750 4.470 0.000 0.000 0.324 48 S C -0.027 174.828 174.600 0.426 0.000 1.192 48 S CA 0.028 58.418 58.200 0.315 0.000 0.937 48 S CB 0.710 64.108 63.200 0.329 0.000 1.336 48 S HN 0.304 nan 8.310 nan 0.000 0.664 49 D N -0.210 120.418 120.400 0.380 0.000 2.350 49 D HA 0.084 4.724 4.640 0.000 0.000 0.213 49 D C 0.818 177.218 176.300 0.167 0.000 1.031 49 D CA 0.117 54.296 54.000 0.299 0.000 0.861 49 D CB -0.045 40.715 40.800 -0.066 0.000 0.926 49 D HN 0.498 nan 8.370 nan 0.000 0.520 50 R N -1.218 119.367 120.500 0.142 0.000 2.566 50 R HA 0.238 4.578 4.340 0.000 0.000 0.388 50 R C -0.833 175.363 176.300 -0.174 0.000 0.989 50 R CA -0.422 55.656 56.100 -0.036 0.000 1.164 50 R CB 0.428 30.640 30.300 -0.147 0.000 1.459 50 R HN -0.002 nan 8.270 nan 0.000 0.553 51 W N 0.536 121.913 121.300 0.127 0.000 2.739 51 W HA 0.508 5.168 4.660 -0.000 0.000 0.331 51 W C -0.683 175.917 176.519 0.134 0.000 1.049 51 W CA -0.676 56.746 57.345 0.128 0.000 1.234 51 W CB 1.980 31.507 29.460 0.111 0.000 1.404 51 W HN -0.334 nan 8.180 nan 0.000 0.477 52 V N 4.672 124.798 119.914 0.353 0.000 2.656 52 V HA 0.447 4.567 4.120 0.000 0.000 0.307 52 V C -0.971 175.301 176.094 0.296 0.000 1.051 52 V CA -1.051 61.413 62.300 0.273 0.000 0.893 52 V CB 1.820 33.757 31.823 0.189 0.000 0.999 52 V HN 0.337 nan 8.190 nan 0.000 0.426 53 L N 4.108 125.490 121.223 0.265 0.000 2.322 53 L HA 0.885 5.225 4.340 0.000 0.000 0.279 53 L C 0.017 177.014 176.870 0.213 0.000 1.036 53 L CA 0.976 55.970 54.840 0.257 0.000 0.807 53 L CB 1.839 44.043 42.059 0.242 0.000 1.226 53 L HN 0.873 nan 8.230 nan 0.000 0.433 54 T N 2.603 117.273 114.554 0.193 0.000 2.665 54 T HA 0.765 5.115 4.350 0.000 0.000 0.303 54 T C -1.513 173.239 174.700 0.086 0.000 1.334 54 T CA -0.056 62.121 62.100 0.129 0.000 1.011 54 T CB 1.051 69.978 68.868 0.099 0.000 1.573 54 T HN 0.843 nan 8.240 nan 0.000 0.492 55 A N 0.772 123.588 122.820 -0.005 0.000 2.331 55 A HA 0.721 5.041 4.320 0.000 0.000 0.283 55 A C 1.512 178.973 177.584 -0.205 0.000 1.142 55 A CA 0.296 52.280 52.037 -0.089 0.000 0.812 55 A CB 0.300 19.213 19.000 -0.145 0.000 1.074 55 A HN 1.233 nan 8.150 nan 0.000 0.497 56 A N 1.297 123.950 122.820 -0.279 0.000 1.940 56 A HA -0.200 4.120 4.320 0.000 0.000 0.219 56 A C 1.796 179.150 177.584 -0.383 0.000 1.176 56 A CA 1.874 53.626 52.037 -0.475 0.000 0.631 56 A CB -1.067 17.208 19.000 -1.209 0.000 0.814 56 A HN 1.127 nan 8.150 nan 0.000 0.446 57 H N -1.957 116.965 119.070 -0.246 0.000 2.567 57 H HA -0.045 4.511 4.556 0.000 0.000 0.276 57 H C 1.635 176.969 175.328 0.010 0.000 1.016 57 H CA 1.128 57.184 56.048 0.013 0.000 1.186 57 H CB -0.426 29.434 29.762 0.163 0.000 1.351 57 H HN 0.439 nan 8.280 nan 0.000 0.605 58 c N 0.928 119.279 118.600 -0.415 0.000 2.492 58 c HA 0.186 4.756 4.570 0.000 0.000 0.279 58 c C 1.454 175.496 174.090 -0.080 0.000 1.335 58 c CA -0.207 55.971 56.329 -0.253 0.000 1.734 58 c CB -0.458 41.913 42.510 -0.231 0.000 2.027 58 c HN 0.355 nan 8.230 nan 0.000 0.496 59 L N -0.142 121.036 121.223 -0.075 0.000 2.400 59 L HA 0.370 4.710 4.340 0.000 0.000 0.264 59 L C 0.442 177.303 176.870 -0.016 0.000 1.061 59 L CA -0.040 54.778 54.840 -0.037 0.000 0.799 59 L CB 0.206 42.247 42.059 -0.030 0.000 1.240 59 L HN -0.110 nan 8.230 nan 0.000 0.461 60 T N -0.207 114.330 114.554 -0.029 0.000 2.913 60 T HA 0.079 4.429 4.350 0.000 0.000 0.287 60 T C 0.951 175.625 174.700 -0.043 0.000 1.008 60 T CA -0.561 61.517 62.100 -0.038 0.000 1.067 60 T CB 0.880 69.729 68.868 -0.032 0.000 0.996 60 T HN 0.631 nan 8.240 nan 0.000 0.513 61 E N 2.052 122.215 120.200 -0.062 0.000 2.492 61 E HA -0.186 4.164 4.350 0.000 0.000 0.204 61 E C 0.862 177.435 176.600 -0.045 0.000 1.073 61 E CA 0.686 57.045 56.400 -0.068 0.000 0.887 61 E CB -0.072 29.566 29.700 -0.102 0.000 0.813 61 E HN 0.393 nan 8.360 nan 0.000 0.562 62 N N 0.893 119.572 118.700 -0.034 0.000 2.482 62 N HA -0.044 4.696 4.740 0.000 0.000 0.179 62 N C 0.808 176.311 175.510 -0.012 0.000 1.039 62 N CA 0.390 53.426 53.050 -0.023 0.000 0.884 62 N CB 0.377 38.850 38.487 -0.024 0.000 1.113 62 N HN 0.134 nan 8.380 nan 0.000 0.440 63 D N 0.531 120.922 120.400 -0.014 0.000 2.371 63 D HA 0.008 4.648 4.640 0.000 0.000 0.221 63 D C 0.273 176.574 176.300 0.002 0.000 0.986 63 D CA 0.460 54.453 54.000 -0.011 0.000 0.899 63 D CB 0.570 41.357 40.800 -0.021 0.000 0.902 63 D HN 0.154 nan 8.370 nan 0.000 0.530 64 L N -0.212 121.017 121.223 0.008 0.000 2.301 64 L HA 0.516 4.856 4.340 0.000 0.000 0.264 64 L C -0.713 176.189 176.870 0.053 0.000 1.016 64 L CA -0.921 53.938 54.840 0.032 0.000 0.821 64 L CB 1.951 44.019 42.059 0.014 0.000 1.346 64 L HN -0.245 nan 8.230 nan 0.000 0.429 65 L N 0.245 121.526 121.223 0.097 0.000 2.445 65 L HA 0.668 5.008 4.340 0.000 0.000 0.262 65 L C -1.094 175.845 176.870 0.115 0.000 0.974 65 L CA -0.339 54.561 54.840 0.099 0.000 0.822 65 L CB 2.400 44.546 42.059 0.145 0.000 1.339 65 L HN 0.230 nan 8.230 nan 0.000 0.409 66 V N 3.862 123.823 119.914 0.079 0.000 2.483 66 V HA 0.596 4.716 4.120 0.000 0.000 0.295 66 V C -0.387 175.743 176.094 0.061 0.000 1.035 66 V CA -0.613 61.741 62.300 0.090 0.000 0.896 66 V CB 1.858 33.731 31.823 0.083 0.000 0.986 66 V HN 0.650 nan 8.190 nan 0.000 0.447 67 R N 6.255 126.783 120.500 0.047 0.000 2.295 67 R HA 0.650 4.990 4.340 0.000 0.000 0.324 67 R C -1.140 175.182 176.300 0.037 0.000 0.968 67 R CA -0.431 55.659 56.100 -0.016 0.000 0.837 67 R CB 1.528 31.749 30.300 -0.131 0.000 1.133 67 R HN 0.575 nan 8.270 nan 0.000 0.450 68 I N 0.114 120.711 120.570 0.044 0.000 2.530 68 I HA 0.444 4.614 4.170 0.000 0.000 0.297 68 I C 0.937 177.095 176.117 0.068 0.000 1.011 68 I CA -0.724 60.628 61.300 0.086 0.000 1.107 68 I CB 2.112 40.180 38.000 0.113 0.000 1.285 68 I HN 0.862 nan 8.210 nan 0.000 0.436 69 G N 3.223 112.081 108.800 0.097 0.000 2.132 69 G HA2 -0.198 3.762 3.960 0.000 0.000 0.228 69 G HA3 -0.198 3.762 3.960 0.000 0.000 0.228 69 G C -0.005 174.944 174.900 0.081 0.000 1.000 69 G CA -0.422 44.737 45.100 0.097 0.000 0.693 69 G HN 0.613 nan 8.290 nan 0.000 0.515 70 K N -1.355 119.124 120.400 0.132 0.000 2.090 70 K HA 0.625 4.945 4.320 0.000 0.000 0.250 70 K C 0.736 177.538 176.600 0.337 0.000 1.004 70 K CA -0.474 55.916 56.287 0.173 0.000 0.919 70 K CB 1.208 33.798 32.500 0.150 0.000 1.045 70 K HN 0.258 nan 8.250 nan 0.000 0.471 71 H N -0.672 118.505 119.070 0.179 0.000 2.176 71 H HA 0.171 4.727 4.556 0.000 0.000 0.228 71 H C 0.103 175.611 175.328 0.299 0.000 0.879 71 H CA 0.315 56.472 56.048 0.183 0.000 1.027 71 H CB 0.570 30.353 29.762 0.035 0.000 1.356 71 H HN 0.451 nan 8.280 nan 0.000 0.425 72 S N 0.363 116.170 115.700 0.179 0.000 2.580 72 S HA 0.142 4.612 4.470 0.000 0.000 0.274 72 S C 1.297 175.870 174.600 -0.045 0.000 1.329 72 S CA -0.327 57.910 58.200 0.061 0.000 1.036 72 S CB 0.848 64.056 63.200 0.013 0.000 0.919 72 S HN 0.513 nan 8.310 nan 0.000 0.515 73 R N 1.931 122.372 120.500 -0.098 0.000 2.240 73 R HA 0.052 4.392 4.340 0.000 0.000 0.203 73 R C 1.194 177.331 176.300 -0.271 0.000 1.011 73 R CA 1.222 57.083 56.100 -0.397 0.000 1.007 73 R CB -0.022 30.221 30.300 -0.094 0.000 0.911 73 R HN 0.665 nan 8.270 nan 0.000 0.468 74 T N -0.899 113.573 114.554 -0.136 0.000 3.280 74 T HA 0.224 4.574 4.350 0.000 0.000 0.256 74 T C -0.091 174.576 174.700 -0.054 0.000 0.995 74 T CA -0.336 61.720 62.100 -0.074 0.000 1.144 74 T CB 0.315 69.168 68.868 -0.026 0.000 1.140 74 T HN 0.047 nan 8.240 nan 0.000 0.423 75 R N 0.903 121.381 120.500 -0.036 0.000 2.697 75 R HA 0.194 4.534 4.340 0.000 0.000 0.265 75 R C -0.219 176.068 176.300 -0.021 0.000 1.009 75 R CA 0.148 56.240 56.100 -0.014 0.000 1.099 75 R CB 0.092 30.384 30.300 -0.013 0.000 0.965 75 R HN 0.367 nan 8.270 nan 0.000 0.428 76 Y N 0.891 121.141 120.300 -0.083 0.000 2.488 76 Y HA 0.274 4.824 4.550 -0.000 0.000 0.385 76 Y C 0.853 176.706 175.900 -0.078 0.000 1.371 76 Y CA -0.039 58.001 58.100 -0.100 0.000 1.712 76 Y CB 0.691 39.093 38.460 -0.097 0.000 1.715 76 Y HN 0.485 nan 8.280 nan 0.000 0.607 77 R N -0.818 119.508 120.500 -0.291 0.000 4.999 77 R HA 0.247 4.587 4.340 0.000 0.000 0.115 77 R C 1.210 177.475 176.300 -0.059 0.000 1.404 77 R CA 0.385 56.464 56.100 -0.035 0.000 0.925 77 R CB -0.175 30.180 30.300 0.093 0.000 1.282 77 R HN 0.524 nan 8.270 nan 0.000 0.405 78 N N 0.604 119.265 118.700 -0.064 0.000 2.398 78 N HA 0.049 4.789 4.740 0.000 0.000 0.188 78 N C 1.210 176.673 175.510 -0.078 0.000 1.122 78 N CA 0.225 53.255 53.050 -0.035 0.000 0.866 78 N CB 0.419 38.905 38.487 -0.002 0.000 0.970 78 N HN 0.170 nan 8.380 nan 0.000 0.462 79 I N 0.679 121.142 120.570 -0.179 0.000 2.400 79 I HA -0.019 4.151 4.170 0.000 0.000 0.248 79 I C 0.947 176.955 176.117 -0.182 0.000 1.109 79 I CA 0.626 61.789 61.300 -0.228 0.000 1.425 79 I CB -0.067 37.668 38.000 -0.441 0.000 1.094 79 I HN 0.073 nan 8.210 nan 0.000 0.425 80 E N 1.643 121.679 120.200 -0.274 0.000 2.312 80 E HA 0.292 4.642 4.350 0.000 0.000 0.259 80 E C -0.819 175.714 176.600 -0.113 0.000 1.122 80 E CA -0.712 55.562 56.400 -0.211 0.000 0.922 80 E CB 0.808 30.307 29.700 -0.335 0.000 1.109 80 E HN 0.208 nan 8.360 nan 0.000 0.442 81 K N 1.670 122.047 120.400 -0.038 0.000 2.578 81 K HA 0.350 4.670 4.320 0.000 0.000 0.250 81 K C -0.982 175.633 176.600 0.026 0.000 0.955 81 K CA -0.484 55.816 56.287 0.021 0.000 0.825 81 K CB 1.507 34.039 32.500 0.054 0.000 1.151 81 K HN 0.438 nan 8.250 nan 0.000 0.432 82 I N 2.153 122.748 120.570 0.042 0.000 2.395 82 I HA 0.252 4.422 4.170 0.000 0.000 0.289 82 I C 0.096 176.229 176.117 0.027 0.000 1.023 82 I CA -0.025 61.292 61.300 0.027 0.000 1.350 82 I CB 1.336 39.356 38.000 0.034 0.000 1.409 82 I HN 0.509 nan 8.210 nan 0.000 0.507 83 S N 6.555 122.271 115.700 0.026 0.000 2.568 83 S HA 0.690 5.160 4.470 0.000 0.000 0.293 83 S C -0.282 174.326 174.600 0.014 0.000 1.089 83 S CA -0.725 57.488 58.200 0.022 0.000 0.945 83 S CB 2.080 65.298 63.200 0.031 0.000 1.077 83 S HN 0.385 nan 8.310 nan 0.000 0.485 84 M N 2.575 122.174 119.600 -0.001 0.000 2.598 84 M HA 0.506 4.986 4.480 0.000 0.000 0.317 84 M C -0.786 175.494 176.300 -0.033 0.000 1.201 84 M CA -0.515 54.778 55.300 -0.012 0.000 0.971 84 M CB 0.808 33.398 32.600 -0.016 0.000 1.657 84 M HN 0.435 nan 8.290 nan 0.000 0.470 85 L N 1.475 122.672 121.223 -0.044 0.000 2.292 85 L HA 0.205 4.545 4.340 0.000 0.000 0.284 85 L C 1.064 177.872 176.870 -0.104 0.000 1.065 85 L CA -0.204 54.589 54.840 -0.079 0.000 0.806 85 L CB 1.184 43.201 42.059 -0.070 0.000 1.175 85 L HN 0.714 nan 8.230 nan 0.000 0.431 86 E N 2.286 122.398 120.200 -0.146 0.000 2.045 86 E HA 0.114 4.464 4.350 0.000 0.000 0.190 86 E C 0.102 176.587 176.600 -0.190 0.000 0.968 86 E CA 1.187 57.499 56.400 -0.146 0.000 0.813 86 E CB 0.561 30.168 29.700 -0.155 0.000 0.780 86 E HN 0.269 nan 8.360 nan 0.000 0.455 87 K N 0.053 120.275 120.400 -0.298 0.000 2.512 87 K HA 0.419 4.739 4.320 0.000 0.000 0.263 87 K C -1.163 175.069 176.600 -0.613 0.000 0.966 87 K CA -0.688 55.301 56.287 -0.497 0.000 0.851 87 K CB 1.438 33.474 32.500 -0.772 0.000 1.395 87 K HN 0.040 nan 8.250 nan 0.000 0.440 88 I N 2.921 123.106 120.570 -0.641 0.000 2.509 88 I HA 0.341 4.511 4.170 0.000 0.000 0.293 88 I C -1.200 174.640 176.117 -0.462 0.000 1.020 88 I CA -0.913 60.158 61.300 -0.382 0.000 1.088 88 I CB 1.503 39.397 38.000 -0.176 0.000 1.267 88 I HN 0.520 nan 8.210 nan 0.000 0.430 89 Y N 6.002 126.408 120.300 0.176 0.000 2.332 89 Y HA 0.448 4.998 4.550 0.000 0.000 0.326 89 Y C 0.017 176.148 175.900 0.385 0.000 0.978 89 Y CA -0.952 57.295 58.100 0.245 0.000 1.205 89 Y CB 1.320 39.925 38.460 0.243 0.000 1.131 89 Y HN 0.213 nan 8.280 nan 0.000 0.462 90 I N 2.616 123.433 120.570 0.412 0.000 2.499 90 I HA 0.135 4.305 4.170 0.000 0.000 0.296 90 I C 0.574 176.862 176.117 0.284 0.000 0.992 90 I CA -0.662 60.807 61.300 0.281 0.000 1.297 90 I CB 0.785 38.882 38.000 0.161 0.000 1.410 90 I HN 0.662 nan 8.210 nan 0.000 0.507 91 H N 7.911 126.909 119.070 -0.120 0.000 3.004 91 H HA 0.073 4.629 4.556 0.000 0.000 0.316 91 H C -1.656 173.621 175.328 -0.085 0.000 1.014 91 H CA -1.310 54.442 56.048 -0.494 0.000 1.454 91 H CB 1.266 30.594 29.762 -0.722 0.000 1.472 91 H HN 0.286 nan 8.280 nan 0.000 0.571 92 P HA -0.132 nan 4.420 nan 0.000 0.218 92 P C -0.023 177.463 177.300 0.310 0.000 1.146 92 P CA 1.444 64.685 63.100 0.235 0.000 0.813 92 P CB 0.249 32.047 31.700 0.163 0.000 0.778 93 R N -1.337 119.479 120.500 0.528 0.000 2.881 93 R HA 0.222 4.562 4.340 0.000 0.000 0.331 93 R C -0.567 175.659 176.300 -0.124 0.000 1.207 93 R CA -0.630 55.510 56.100 0.068 0.000 1.265 93 R CB -0.172 30.127 30.300 -0.002 0.000 1.351 93 R HN 0.111 nan 8.270 nan 0.000 0.613 94 Y N 1.613 121.850 120.300 -0.104 0.000 2.383 94 Y HA 0.331 4.881 4.550 0.000 0.000 0.344 94 Y C -0.629 175.251 175.900 -0.033 0.000 0.986 94 Y CA -1.647 56.400 58.100 -0.089 0.000 1.175 94 Y CB 0.724 39.200 38.460 0.026 0.000 1.152 94 Y HN 0.055 nan 8.280 nan 0.000 0.511 95 N N 7.967 126.388 118.700 -0.465 0.000 2.501 95 N HA 0.086 4.826 4.740 0.000 0.000 0.245 95 N C -0.444 174.661 175.510 -0.674 0.000 0.974 95 N CA -0.900 51.797 53.050 -0.589 0.000 0.941 95 N CB 0.184 38.451 38.487 -0.367 0.000 1.122 95 N HN 0.883 nan 8.380 nan 0.000 0.507 96 W N 4.227 125.085 121.300 -0.736 0.000 3.040 96 W HA 0.265 4.925 4.660 0.000 0.000 0.444 96 W C 0.700 177.043 176.519 -0.293 0.000 0.793 96 W CA -0.601 56.462 57.345 -0.471 0.000 2.104 96 W CB -0.644 28.601 29.460 -0.357 0.000 1.060 96 W HN 0.652 nan 8.180 nan 0.000 0.842 97 E N 2.807 122.739 120.200 -0.446 0.000 2.661 97 E HA -0.409 3.941 4.350 0.000 0.000 0.250 97 E C 1.307 177.710 176.600 -0.328 0.000 1.059 97 E CA 3.439 59.639 56.400 -0.334 0.000 1.381 97 E CB -0.213 29.302 29.700 -0.308 0.000 1.255 97 E HN 0.501 nan 8.360 nan 0.000 0.469 98 N N -1.834 116.664 118.700 -0.336 0.000 2.011 98 N HA 0.048 4.788 4.740 0.000 0.000 0.228 98 N C 0.296 175.555 175.510 -0.418 0.000 1.378 98 N CA 0.591 53.414 53.050 -0.378 0.000 0.852 98 N CB 0.288 38.640 38.487 -0.226 0.000 1.111 98 N HN 0.233 nan 8.380 nan 0.000 0.497 99 L N 1.294 122.337 121.223 -0.301 0.000 3.938 99 L HA -0.183 4.157 4.340 0.000 0.000 0.405 99 L C -0.412 176.498 176.870 0.066 0.000 1.202 99 L CA 0.892 55.657 54.840 -0.124 0.000 0.920 99 L CB -1.590 40.320 42.059 -0.248 0.000 2.054 99 L HN 0.459 nan 8.230 nan 0.000 0.815 100 D N 1.932 122.326 120.400 -0.011 0.000 2.390 100 D HA 0.236 4.876 4.640 0.000 0.000 0.249 100 D C 0.646 176.966 176.300 0.033 0.000 1.144 100 D CA 0.016 54.035 54.000 0.031 0.000 0.880 100 D CB 0.511 41.294 40.800 -0.028 0.000 1.182 100 D HN 0.308 nan 8.370 nan 0.000 0.451 101 R N 2.077 122.595 120.500 0.029 0.000 3.246 101 R HA -0.169 4.171 4.340 0.000 0.000 0.260 101 R C -0.881 175.476 176.300 0.095 0.000 1.034 101 R CA 0.337 56.389 56.100 -0.079 0.000 0.691 101 R CB -1.671 28.366 30.300 -0.439 0.000 1.186 101 R HN 0.479 nan 8.270 nan 0.000 0.416 102 D N 1.475 121.980 120.400 0.176 0.000 2.483 102 D HA 0.428 5.068 4.640 0.000 0.000 0.220 102 D C -0.195 176.133 176.300 0.048 0.000 1.173 102 D CA 0.111 54.203 54.000 0.154 0.000 0.964 102 D CB 0.252 41.231 40.800 0.298 0.000 1.046 102 D HN 0.372 nan 8.370 nan 0.000 0.517 103 I N 1.409 121.943 120.570 -0.060 0.000 2.842 103 I HA 0.631 4.801 4.170 0.000 0.000 0.297 103 I C -1.975 174.174 176.117 0.053 0.000 1.380 103 I CA -0.524 60.799 61.300 0.038 0.000 1.018 103 I CB 1.689 39.743 38.000 0.089 0.000 1.311 103 I HN 0.353 nan 8.210 nan 0.000 0.439 104 A N 6.923 129.881 122.820 0.230 0.000 2.589 104 A HA 0.767 5.087 4.320 0.000 0.000 0.296 104 A C -2.156 175.694 177.584 0.444 0.000 1.062 104 A CA -0.474 51.782 52.037 0.366 0.000 0.686 104 A CB 1.641 20.744 19.000 0.171 0.000 1.282 104 A HN 0.604 nan 8.150 nan 0.000 0.404 105 L N 1.202 122.760 121.223 0.557 0.000 2.330 105 L HA 0.781 5.121 4.340 0.000 0.000 0.271 105 L C -0.366 176.796 176.870 0.486 0.000 1.013 105 L CA -0.526 54.641 54.840 0.545 0.000 0.816 105 L CB 1.988 44.389 42.059 0.569 0.000 1.287 105 L HN 0.801 nan 8.230 nan 0.000 0.435 106 M N 2.470 122.306 119.600 0.392 0.000 2.326 106 M HA 0.386 4.866 4.480 0.000 0.000 0.292 106 M C -0.981 175.275 176.300 -0.074 0.000 1.081 106 M CA -0.536 54.830 55.300 0.109 0.000 0.919 106 M CB 2.499 35.135 32.600 0.061 0.000 1.634 106 M HN 0.313 nan 8.290 nan 0.000 0.451 107 K N 3.669 123.852 120.400 -0.362 0.000 2.213 107 K HA 0.612 4.932 4.320 0.000 0.000 0.270 107 K C -1.322 175.065 176.600 -0.356 0.000 1.002 107 K CA -0.534 55.328 56.287 -0.709 0.000 0.868 107 K CB 1.073 32.967 32.500 -1.011 0.000 1.093 107 K HN 0.763 nan 8.250 nan 0.000 0.454 108 L N 5.150 126.193 121.223 -0.299 0.000 2.416 108 L HA 0.092 4.432 4.340 0.000 0.000 0.272 108 L C 1.370 178.153 176.870 -0.146 0.000 1.161 108 L CA -0.057 54.694 54.840 -0.149 0.000 0.845 108 L CB 0.824 42.833 42.059 -0.083 0.000 1.119 108 L HN 0.880 nan 8.230 nan 0.000 0.464 109 K N 1.847 122.189 120.400 -0.098 0.000 2.152 109 K HA -0.103 4.217 4.320 0.000 0.000 0.206 109 K C 0.012 176.575 176.600 -0.062 0.000 1.048 109 K CA 1.438 57.679 56.287 -0.077 0.000 0.933 109 K CB 0.137 32.606 32.500 -0.051 0.000 0.721 109 K HN 0.482 nan 8.250 nan 0.000 0.447 110 K N -0.058 120.311 120.400 -0.052 0.000 2.469 110 K HA 0.296 4.617 4.320 0.000 0.000 0.254 110 K C -2.823 173.760 176.600 -0.029 0.000 0.939 110 K CA -2.197 54.068 56.287 -0.036 0.000 0.812 110 K CB 2.210 34.698 32.500 -0.020 0.000 1.301 110 K HN -0.244 nan 8.250 nan 0.000 0.433 111 P HA 0.026 nan 4.420 nan 0.000 0.271 111 P C -0.627 176.669 177.300 -0.006 0.000 1.216 111 P CA -0.501 62.587 63.100 -0.019 0.000 0.776 111 P CB 0.829 32.500 31.700 -0.049 0.000 0.881 112 V N 2.175 122.117 119.914 0.047 0.000 2.904 112 V HA 0.615 4.735 4.120 0.000 0.000 0.305 112 V C -0.257 175.854 176.094 0.028 0.000 1.067 112 V CA -0.698 61.659 62.300 0.095 0.000 1.044 112 V CB 0.986 32.925 31.823 0.193 0.000 1.050 112 V HN 0.684 nan 8.190 nan 0.000 0.475 113 A N 5.807 128.667 122.820 0.067 0.000 2.249 113 A HA 0.677 4.997 4.320 0.000 0.000 0.314 113 A C -0.367 177.361 177.584 0.239 0.000 1.290 113 A CA -0.537 51.508 52.037 0.012 0.000 0.893 113 A CB -0.096 18.918 19.000 0.024 0.000 1.165 113 A HN 0.672 nan 8.150 nan 0.000 0.530 114 F N 1.804 121.786 119.950 0.052 0.000 2.628 114 F HA 0.335 4.862 4.527 -0.000 0.000 0.346 114 F C 1.455 177.297 175.800 0.070 0.000 1.188 114 F CA 0.532 58.578 58.000 0.076 0.000 1.376 114 F CB 0.132 39.178 39.000 0.077 0.000 1.104 114 F HN 0.798 nan 8.300 nan 0.000 0.616 115 S N -0.720 115.129 115.700 0.249 0.000 2.815 115 S HA 0.319 4.789 4.470 0.000 0.000 0.296 115 S C -0.097 174.455 174.600 -0.080 0.000 1.224 115 S CA -0.699 57.561 58.200 0.101 0.000 0.938 115 S CB 1.215 64.500 63.200 0.141 0.000 1.285 115 S HN 0.302 nan 8.310 nan 0.000 0.549 116 D N -0.045 120.151 120.400 -0.341 0.000 2.363 116 D HA 0.203 4.843 4.640 0.000 0.000 0.220 116 D C 0.429 176.164 176.300 -0.943 0.000 0.994 116 D CA 1.035 54.592 54.000 -0.738 0.000 0.890 116 D CB -0.219 39.937 40.800 -1.074 0.000 0.906 116 D HN 0.578 nan 8.370 nan 0.000 0.530 117 Y N -0.942 119.331 120.300 -0.045 0.000 2.471 117 Y HA 0.383 4.933 4.550 -0.000 0.000 0.249 117 Y C 0.578 176.438 175.900 -0.066 0.000 1.116 117 Y CA -0.328 57.725 58.100 -0.078 0.000 1.240 117 Y CB 1.082 39.506 38.460 -0.061 0.000 1.251 117 Y HN -0.221 nan 8.280 nan 0.000 0.527 118 I N 0.822 121.433 120.570 0.067 0.000 2.439 118 I HA 0.387 4.557 4.170 0.000 0.000 0.283 118 I C -0.958 175.170 176.117 0.020 0.000 1.023 118 I CA -0.390 60.956 61.300 0.076 0.000 1.100 118 I CB 1.422 39.528 38.000 0.175 0.000 1.238 118 I HN 0.151 nan 8.210 nan 0.000 0.445 119 H N 7.142 126.070 119.070 -0.238 0.000 3.024 119 H HA 0.486 5.042 4.556 0.000 0.000 0.324 119 H C -3.075 172.120 175.328 -0.221 0.000 1.347 119 H CA -1.273 54.470 56.048 -0.508 0.000 1.182 119 H CB 2.824 32.425 29.762 -0.268 0.000 1.889 119 H HN 0.167 nan 8.280 nan 0.000 0.528 120 P HA 0.207 nan 4.420 nan 0.000 0.290 120 P C -0.946 176.402 177.300 0.080 0.000 1.275 120 P CA -0.586 62.484 63.100 -0.051 0.000 0.841 120 P CB 1.936 33.496 31.700 -0.234 0.000 1.042 121 V N 2.577 122.403 119.914 -0.147 0.000 3.083 121 V HA 0.285 4.405 4.120 0.000 0.000 0.306 121 V C -0.367 175.497 176.094 -0.382 0.000 1.077 121 V CA -0.179 61.703 62.300 -0.697 0.000 1.073 121 V CB 0.853 31.921 31.823 -1.259 0.000 1.081 121 V HN 0.660 nan 8.190 nan 0.000 0.474 122 C N 4.728 123.770 119.300 -0.430 0.000 2.365 122 C HA 0.615 5.075 4.460 0.000 0.000 0.349 122 C C -0.079 174.840 174.990 -0.117 0.000 1.191 122 C CA -0.952 57.882 59.018 -0.307 0.000 2.114 122 C CB 0.500 27.915 27.740 -0.542 0.000 2.367 122 C HN 0.747 nan 8.230 nan 0.000 0.530 123 L N 3.519 124.759 121.223 0.028 0.000 2.322 123 L HA 0.462 4.802 4.340 0.000 0.000 0.279 123 L C -2.135 174.880 176.870 0.242 0.000 1.036 123 L CA -1.476 53.448 54.840 0.140 0.000 0.807 123 L CB 0.581 42.715 42.059 0.125 0.000 1.226 123 L HN 0.395 nan 8.230 nan 0.000 0.433 124 P HA 0.133 nan 4.420 nan 0.000 0.272 124 P C -1.498 175.707 177.300 -0.158 0.000 1.230 124 P CA -0.417 62.687 63.100 0.007 0.000 0.788 124 P CB 0.491 32.065 31.700 -0.209 0.000 0.949 125 D N -0.929 119.293 120.400 -0.296 0.000 2.268 125 D HA 0.256 4.896 4.640 0.000 0.000 0.249 125 D C 1.301 177.228 176.300 -0.620 0.000 1.008 125 D CA -0.949 52.871 54.000 -0.300 0.000 0.939 125 D CB 0.849 41.571 40.800 -0.130 0.000 1.170 125 D HN 0.253 nan 8.370 nan 0.000 0.468 126 R N 0.577 120.775 120.500 -0.504 0.000 2.227 126 R HA -0.337 4.003 4.340 0.000 0.000 0.246 126 R C 1.675 177.742 176.300 -0.388 0.000 1.119 126 R CA 2.677 58.534 56.100 -0.406 0.000 0.930 126 R CB -0.431 29.872 30.300 0.004 0.000 0.912 126 R HN 0.728 nan 8.270 nan 0.000 0.435 127 E N 0.251 120.295 120.200 -0.260 0.000 2.085 127 E HA -0.105 4.245 4.350 0.000 0.000 0.194 127 E C 0.554 176.990 176.600 -0.275 0.000 0.994 127 E CA 1.433 57.708 56.400 -0.209 0.000 0.801 127 E CB -1.121 28.487 29.700 -0.153 0.000 0.743 127 E HN 0.354 nan 8.360 nan 0.000 0.453 128 T N 2.172 116.493 114.554 -0.389 0.000 2.870 128 T HA 0.383 4.733 4.350 0.000 0.000 0.300 128 T C 1.230 175.695 174.700 -0.391 0.000 0.989 128 T CA 0.436 62.269 62.100 -0.445 0.000 1.139 128 T CB 0.815 69.236 68.868 -0.745 0.000 0.920 128 T HN 0.316 nan 8.240 nan 0.000 0.537 129 L N 0.287 121.414 121.223 -0.160 0.000 2.473 129 L HA -0.164 4.176 4.340 0.000 0.000 0.454 129 L C 0.657 177.380 176.870 -0.244 0.000 0.705 129 L CA 0.602 55.380 54.840 -0.103 0.000 3.161 129 L CB -1.263 40.748 42.059 -0.080 0.000 0.683 129 L HN 0.532 nan 8.230 nan 0.000 0.754 130 L N 2.926 123.974 121.223 -0.291 0.000 2.505 130 L HA 0.132 4.472 4.340 0.000 0.000 0.279 130 L C 0.232 176.864 176.870 -0.397 0.000 1.211 130 L CA 0.862 55.492 54.840 -0.349 0.000 1.059 130 L CB -0.050 41.812 42.059 -0.328 0.000 1.340 130 L HN 0.223 nan 8.230 nan 0.000 0.447 131 Q N 2.089 121.562 119.800 -0.545 0.000 2.289 131 Q HA 0.504 4.844 4.340 0.000 0.000 0.270 131 Q C -0.419 175.348 176.000 -0.388 0.000 1.038 131 Q CA -0.861 54.572 55.803 -0.616 0.000 0.812 131 Q CB 2.596 30.599 28.738 -1.224 0.000 1.300 131 Q HN 0.590 nan 8.270 nan 0.000 0.427 132 A N 0.919 123.606 122.820 -0.222 0.000 2.587 132 A HA 0.349 4.669 4.320 0.000 0.000 0.235 132 A C 1.271 178.862 177.584 0.012 0.000 1.044 132 A CA 1.529 53.502 52.037 -0.106 0.000 0.754 132 A CB -0.568 18.381 19.000 -0.084 0.000 0.968 132 A HN 1.142 nan 8.150 nan 0.000 0.509 133 G N 0.806 109.642 108.800 0.060 0.000 2.308 133 G HA2 -0.224 3.736 3.960 0.000 0.000 0.221 133 G HA3 -0.224 3.736 3.960 0.000 0.000 0.221 133 G C 0.146 175.184 174.900 0.231 0.000 1.032 133 G CA 0.273 45.459 45.100 0.143 0.000 0.623 133 G HN 0.862 nan 8.290 nan 0.000 0.506 134 Y N 2.385 122.651 120.300 -0.056 0.000 2.497 134 Y HA 0.511 5.061 4.550 0.000 0.000 0.334 134 Y C 1.330 177.212 175.900 -0.029 0.000 1.199 134 Y CA -0.391 57.680 58.100 -0.049 0.000 1.425 134 Y CB 0.486 38.907 38.460 -0.066 0.000 1.291 134 Y HN 0.174 nan 8.280 nan 0.000 0.562 135 K N 1.328 121.776 120.400 0.081 0.000 2.087 135 K HA 0.664 4.984 4.320 0.000 0.000 0.255 135 K C 0.273 176.863 176.600 -0.017 0.000 0.988 135 K CA -0.559 55.749 56.287 0.034 0.000 0.915 135 K CB 1.188 33.689 32.500 0.003 0.000 1.043 135 K HN 0.869 nan 8.250 nan 0.000 0.457 136 G N 0.671 109.373 108.800 -0.164 0.000 2.630 136 G HA2 0.553 4.513 3.960 0.000 0.000 0.296 136 G HA3 0.553 4.513 3.960 0.000 0.000 0.296 136 G C -1.495 173.017 174.900 -0.646 0.000 1.285 136 G CA -0.651 43.995 45.100 -0.758 0.000 0.958 136 G HN 0.434 nan 8.290 nan 0.000 0.479 137 R N -0.199 119.901 120.500 -0.667 0.000 2.439 137 R HA 0.623 4.963 4.340 0.000 0.000 0.310 137 R C -1.460 174.669 176.300 -0.284 0.000 0.955 137 R CA -0.347 55.587 56.100 -0.277 0.000 0.853 137 R CB 1.885 32.171 30.300 -0.024 0.000 1.171 137 R HN 0.332 nan 8.270 nan 0.000 0.449 138 V N 4.350 124.202 119.914 -0.104 0.000 2.444 138 V HA 0.482 4.602 4.120 0.000 0.000 0.294 138 V C -0.619 175.500 176.094 0.042 0.000 1.022 138 V CA -0.525 61.828 62.300 0.088 0.000 0.850 138 V CB 2.015 34.014 31.823 0.294 0.000 0.992 138 V HN 0.993 nan 8.190 nan 0.000 0.426 139 T N 1.488 116.054 114.554 0.019 0.000 2.887 139 T HA 0.943 5.293 4.350 0.000 0.000 0.288 139 T C -0.085 174.553 174.700 -0.103 0.000 1.021 139 T CA -0.561 61.483 62.100 -0.093 0.000 1.000 139 T CB 2.156 70.916 68.868 -0.180 0.000 1.034 139 T HN 1.110 nan 8.240 nan 0.000 0.467 140 G N 0.008 108.694 108.800 -0.190 0.000 2.601 140 G HA2 0.478 4.438 3.960 0.000 0.000 0.291 140 G HA3 0.478 4.438 3.960 0.000 0.000 0.291 140 G C -1.140 173.643 174.900 -0.195 0.000 1.456 140 G CA -0.836 44.181 45.100 -0.139 0.000 0.804 140 G HN 0.673 nan 8.290 nan 0.000 0.499 141 W N 1.238 122.559 121.300 0.036 0.000 2.966 141 W HA 0.345 5.005 4.660 -0.000 0.000 0.406 141 W C 1.060 177.597 176.519 0.030 0.000 1.027 141 W CA -0.266 57.091 57.345 0.019 0.000 1.930 141 W CB 0.900 30.372 29.460 0.020 0.000 1.144 141 W HN 0.794 nan 8.180 nan 0.000 0.626 142 G N 1.477 110.402 108.800 0.209 0.000 2.631 142 G HA2 -0.005 3.955 3.960 0.000 0.000 0.271 142 G HA3 -0.005 3.955 3.960 0.000 0.000 0.271 142 G C 0.329 175.296 174.900 0.113 0.000 1.302 142 G CA -0.424 44.766 45.100 0.151 0.000 1.002 142 G HN -0.088 nan 8.290 nan 0.000 0.519 143 N N -0.707 118.048 118.700 0.091 0.000 2.374 143 N HA 0.019 4.759 4.740 0.000 0.000 0.241 143 N C 1.286 176.834 175.510 0.064 0.000 1.262 143 N CA -0.189 52.904 53.050 0.071 0.000 0.880 143 N CB 1.067 39.590 38.487 0.059 0.000 1.105 143 N HN 0.304 nan 8.380 nan 0.000 0.438 144 L N -0.047 121.208 121.223 0.054 0.000 2.529 144 L HA 0.107 4.447 4.340 0.000 0.000 0.223 144 L C -0.168 176.726 176.870 0.040 0.000 1.113 144 L CA 0.775 55.642 54.840 0.045 0.000 0.861 144 L CB -0.073 42.010 42.059 0.040 0.000 1.012 144 L HN 0.461 nan 8.230 nan 0.000 0.461 145 K N -1.597 118.827 120.400 0.040 0.000 2.578 145 K HA 0.109 4.429 4.320 0.000 0.000 0.269 145 K C 0.208 176.829 176.600 0.036 0.000 0.941 145 K CA -0.518 55.790 56.287 0.035 0.000 0.847 145 K CB 1.638 34.155 32.500 0.028 0.000 1.397 145 K HN -0.201 nan 8.250 nan 0.000 0.422 146 E N 0.669 120.890 120.200 0.034 0.000 2.136 146 E HA -0.250 4.100 4.350 0.000 0.000 0.208 146 E C -0.101 176.517 176.600 0.030 0.000 1.035 146 E CA 1.948 58.368 56.400 0.033 0.000 0.838 146 E CB 0.229 29.946 29.700 0.029 0.000 0.748 146 E HN 0.526 nan 8.360 nan 0.000 0.459 151 Q N 1.550 121.381 119.800 0.051 0.000 2.226 151 Q HA 0.640 4.980 4.340 0.000 0.000 0.256 151 Q C -2.791 173.253 176.000 0.073 0.000 0.962 151 Q CA -1.950 53.898 55.803 0.073 0.000 0.887 151 Q CB 2.395 31.174 28.738 0.069 0.000 1.282 151 Q HN 0.241 nan 8.270 nan 0.000 0.449 152 P HA 0.104 nan 4.420 nan 0.000 0.282 152 P C -0.014 177.338 177.300 0.088 0.000 1.287 152 P CA -0.538 62.608 63.100 0.078 0.000 0.792 152 P CB 0.894 32.636 31.700 0.070 0.000 1.163 153 S N -1.464 114.272 115.700 0.059 0.000 2.486 153 S HA 0.184 4.654 4.470 0.000 0.000 0.220 153 S C 0.492 175.119 174.600 0.045 0.000 1.011 153 S CA 0.059 58.287 58.200 0.046 0.000 0.921 153 S CB -0.016 63.201 63.200 0.028 0.000 0.785 153 S HN 0.224 nan 8.310 nan 0.000 0.517 154 V N 1.596 121.523 119.914 0.021 0.000 3.007 154 V HA 0.466 4.586 4.120 0.000 0.000 0.311 154 V C -0.621 175.410 176.094 -0.106 0.000 1.120 154 V CA -1.143 61.086 62.300 -0.118 0.000 0.980 154 V CB 1.914 33.573 31.823 -0.273 0.000 1.033 154 V HN 0.374 nan 8.190 nan 0.000 0.429 155 L N 4.047 125.106 121.223 -0.273 0.000 2.578 155 L HA 0.121 4.461 4.340 0.000 0.000 0.279 155 L C 0.164 176.799 176.870 -0.393 0.000 1.227 155 L CA 1.065 55.503 54.840 -0.670 0.000 0.900 155 L CB 0.223 41.860 42.059 -0.704 0.000 1.144 155 L HN 0.626 nan 8.230 nan 0.000 0.496 156 Q N 4.111 123.713 119.800 -0.331 0.000 2.226 156 Q HA 0.621 4.961 4.340 0.000 0.000 0.256 156 Q C -1.005 174.905 176.000 -0.151 0.000 0.962 156 Q CA -0.683 55.020 55.803 -0.166 0.000 0.887 156 Q CB 2.224 30.912 28.738 -0.085 0.000 1.282 156 Q HN 0.559 nan 8.270 nan 0.000 0.449 157 V N 0.731 120.593 119.914 -0.087 0.000 2.789 157 V HA 0.648 4.768 4.120 0.000 0.000 0.311 157 V C -0.881 175.207 176.094 -0.010 0.000 1.073 157 V CA -0.837 61.424 62.300 -0.065 0.000 0.921 157 V CB 2.367 34.145 31.823 -0.074 0.000 1.009 157 V HN 0.524 nan 8.190 nan 0.000 0.426 158 V N 3.874 123.798 119.914 0.017 0.000 2.752 158 V HA 0.574 4.694 4.120 0.000 0.000 0.302 158 V C -1.342 174.790 176.094 0.064 0.000 1.133 158 V CA -0.510 61.829 62.300 0.064 0.000 0.919 158 V CB 2.346 34.230 31.823 0.101 0.000 1.026 158 V HN 0.927 nan 8.190 nan 0.000 0.429 159 N N 6.754 125.504 118.700 0.084 0.000 2.434 159 N HA 0.725 5.465 4.740 0.000 0.000 0.272 159 N C -0.971 174.615 175.510 0.127 0.000 1.040 159 N CA -0.052 53.035 53.050 0.062 0.000 0.956 159 N CB 1.644 40.177 38.487 0.076 0.000 1.108 159 N HN 0.652 nan 8.380 nan 0.000 0.481 160 L N 2.155 123.408 121.223 0.050 0.000 2.415 160 L HA 0.630 4.970 4.340 0.000 0.000 0.256 160 L C -2.585 174.263 176.870 -0.038 0.000 1.010 160 L CA -1.962 52.865 54.840 -0.022 0.000 0.826 160 L CB 2.810 44.932 42.059 0.105 0.000 1.405 160 L HN 0.269 nan 8.230 nan 0.000 0.410 161 P HA 0.377 nan 4.420 nan 0.000 0.292 161 P C -0.526 176.765 177.300 -0.015 0.000 1.283 161 P CA -0.455 62.604 63.100 -0.069 0.000 0.835 161 P CB 0.943 32.548 31.700 -0.159 0.000 1.017 162 I N 1.746 122.341 120.570 0.042 0.000 2.872 162 I HA 0.040 4.210 4.170 0.000 0.000 0.291 162 I C 0.576 176.620 176.117 -0.123 0.000 1.216 162 I CA 0.251 61.523 61.300 -0.048 0.000 1.424 162 I CB 0.210 38.137 38.000 -0.121 0.000 1.351 162 I HN 0.040 nan 8.210 nan 0.000 0.592 163 V N 4.505 124.303 119.914 -0.192 0.000 2.769 163 V HA 0.186 4.306 4.120 0.000 0.000 0.312 163 V C -0.249 175.716 176.094 -0.216 0.000 1.058 163 V CA -0.872 61.257 62.300 -0.285 0.000 0.952 163 V CB 1.932 33.403 31.823 -0.586 0.000 1.019 163 V HN 0.659 nan 8.190 nan 0.000 0.445 164 E N 2.817 122.903 120.200 -0.190 0.000 2.366 164 E HA 0.172 4.522 4.350 0.000 0.000 0.266 164 E C 0.943 177.482 176.600 -0.101 0.000 1.015 164 E CA -0.234 56.093 56.400 -0.122 0.000 0.906 164 E CB 0.314 29.959 29.700 -0.091 0.000 0.979 164 E HN 0.340 nan 8.360 nan 0.000 0.443 165 R N 4.398 124.865 120.500 -0.055 0.000 2.227 165 R HA -0.213 4.127 4.340 0.000 0.000 0.246 165 R C -0.838 175.467 176.300 0.008 0.000 1.119 165 R CA 2.159 58.254 56.100 -0.009 0.000 0.930 165 R CB -1.993 28.311 30.300 0.007 0.000 0.912 165 R HN 0.545 nan 8.270 nan 0.000 0.435 166 P HA -0.108 nan 4.420 nan 0.000 0.215 166 P C 1.665 178.976 177.300 0.019 0.000 1.157 166 P CA 1.533 64.643 63.100 0.017 0.000 0.874 166 P CB -0.320 31.385 31.700 0.008 0.000 0.790 167 V N -0.340 119.559 119.914 -0.025 0.000 2.332 167 V HA -0.295 3.825 4.120 0.000 0.000 0.248 167 V C 2.759 178.857 176.094 0.006 0.000 1.055 167 V CA 2.071 64.353 62.300 -0.030 0.000 1.038 167 V CB -2.092 29.658 31.823 -0.121 0.000 0.651 167 V HN 0.155 nan 8.190 nan 0.000 0.450 168 c N 0.245 118.814 118.600 -0.053 0.000 2.393 168 c HA -0.197 4.373 4.570 0.000 0.000 0.276 168 c C 2.827 177.077 174.090 0.267 0.000 1.215 168 c CA 1.370 57.734 56.329 0.059 0.000 1.743 168 c CB -1.088 41.423 42.510 0.002 0.000 2.044 168 c HN 0.544 nan 8.230 nan 0.000 0.464 169 K N 0.242 120.751 120.400 0.183 0.000 2.209 169 K HA -0.137 4.183 4.320 0.000 0.000 0.204 169 K C 1.197 177.887 176.600 0.150 0.000 1.048 169 K CA 1.250 57.639 56.287 0.171 0.000 0.940 169 K CB -0.268 32.300 32.500 0.113 0.000 0.729 169 K HN 0.501 nan 8.250 nan 0.000 0.451 170 D N -0.186 120.299 120.400 0.142 0.000 2.347 170 D HA -0.034 4.606 4.640 0.000 0.000 0.213 170 D C 1.722 178.117 176.300 0.159 0.000 0.985 170 D CA 0.708 54.784 54.000 0.127 0.000 0.879 170 D CB 0.295 41.157 40.800 0.104 0.000 0.919 170 D HN 0.153 nan 8.370 nan 0.000 0.526 171 S N -1.778 114.060 115.700 0.230 0.000 2.470 171 S HA 0.054 4.524 4.470 0.000 0.000 0.222 171 S C 1.129 175.848 174.600 0.200 0.000 1.024 171 S CA -0.003 58.342 58.200 0.242 0.000 0.931 171 S CB 0.569 63.997 63.200 0.380 0.000 0.791 171 S HN 0.034 nan 8.310 nan 0.000 0.513 172 T N 0.298 114.980 114.554 0.213 0.000 2.906 172 T HA 0.515 4.865 4.350 0.000 0.000 0.295 172 T C 0.184 174.946 174.700 0.104 0.000 1.061 172 T CA -0.804 61.392 62.100 0.160 0.000 1.000 172 T CB 1.732 70.713 68.868 0.187 0.000 1.103 172 T HN 0.126 nan 8.240 nan 0.000 0.486 173 R N 1.694 122.231 120.500 0.062 0.000 2.246 173 R HA 0.275 4.615 4.340 0.000 0.000 0.199 173 R C 0.842 177.136 176.300 -0.009 0.000 0.984 173 R CA 0.108 56.222 56.100 0.024 0.000 1.015 173 R CB 0.110 30.415 30.300 0.008 0.000 0.930 173 R HN 0.499 nan 8.270 nan 0.000 0.475 174 I N 1.314 121.872 120.570 -0.019 0.000 2.938 174 I HA -0.042 4.128 4.170 0.000 0.000 0.285 174 I C 0.929 177.020 176.117 -0.043 0.000 1.182 174 I CA 0.254 61.498 61.300 -0.093 0.000 1.388 174 I CB 0.332 38.213 38.000 -0.198 0.000 1.390 174 I HN 0.045 nan 8.210 nan 0.000 0.600 175 R N 3.478 123.935 120.500 -0.071 0.000 4.138 175 R HA 0.169 4.509 4.340 0.000 0.000 0.206 175 R C -0.511 175.792 176.300 0.005 0.000 1.667 175 R CA -0.900 55.180 56.100 -0.033 0.000 1.481 175 R CB -0.398 29.864 30.300 -0.063 0.000 1.388 175 R HN 0.322 nan 8.270 nan 0.000 0.776 176 I N 1.769 122.378 120.570 0.066 0.000 3.089 176 I HA -0.199 3.971 4.170 0.000 0.000 0.321 176 I C 1.358 177.546 176.117 0.118 0.000 1.222 176 I CA 1.142 62.533 61.300 0.152 0.000 1.452 176 I CB 0.113 38.245 38.000 0.221 0.000 1.321 176 I HN 0.410 nan 8.210 nan 0.000 0.539 177 T N 1.682 116.312 114.554 0.127 0.000 2.938 177 T HA 0.354 4.704 4.350 0.000 0.000 0.285 177 T C 0.804 175.562 174.700 0.096 0.000 1.028 177 T CA -0.696 61.449 62.100 0.076 0.000 1.005 177 T CB 1.240 70.126 68.868 0.030 0.000 1.157 177 T HN 0.478 nan 8.240 nan 0.000 0.550 178 D N 0.534 120.959 120.400 0.042 0.000 2.351 178 D HA -0.013 4.627 4.640 0.000 0.000 0.216 178 D C 0.821 177.117 176.300 -0.007 0.000 0.968 178 D CA 0.845 54.849 54.000 0.005 0.000 0.899 178 D CB -0.136 40.634 40.800 -0.051 0.000 0.907 178 D HN 0.456 nan 8.370 nan 0.000 0.514 179 N N -0.496 118.235 118.700 0.052 0.000 2.276 179 N HA 0.163 4.903 4.740 0.000 0.000 0.212 179 N C -0.130 175.524 175.510 0.241 0.000 1.127 179 N CA 0.150 53.263 53.050 0.104 0.000 0.834 179 N CB 0.349 38.864 38.487 0.048 0.000 1.014 179 N HN 0.237 nan 8.380 nan 0.000 0.491 180 M N -0.532 119.244 119.600 0.293 0.000 2.716 180 M HA 0.553 5.033 4.480 0.000 0.000 0.278 180 M C -1.339 175.183 176.300 0.371 0.000 1.281 180 M CA -1.065 54.413 55.300 0.297 0.000 0.814 180 M CB 2.368 35.174 32.600 0.344 0.000 1.719 180 M HN -0.026 nan 8.290 nan 0.000 0.457 181 F N -0.795 119.225 119.950 0.116 0.000 2.686 181 F HA 0.874 5.401 4.527 0.000 0.000 0.311 181 F C -1.276 174.361 175.800 -0.271 0.000 1.128 181 F CA -1.611 56.353 58.000 -0.060 0.000 0.946 181 F CB 0.849 39.780 39.000 -0.115 0.000 1.336 181 F HN 0.895 nan 8.300 nan 0.000 0.457 182 c N 1.614 120.077 118.600 -0.228 0.000 2.634 182 c HA 1.033 5.603 4.570 0.000 0.000 0.313 182 c C -0.651 173.295 174.090 -0.241 0.000 1.198 182 c CA -0.044 55.939 56.329 -0.577 0.000 1.605 182 c CB 0.715 42.483 42.510 -1.237 0.000 2.196 182 c HN 1.696 nan 8.230 nan 0.000 0.486 183 A N 1.977 124.747 122.820 -0.084 0.000 2.547 183 A HA 0.731 5.051 4.320 0.000 0.000 0.297 183 A C -1.308 176.388 177.584 0.186 0.000 1.056 183 A CA -0.514 51.535 52.037 0.020 0.000 0.688 183 A CB 0.564 19.545 19.000 -0.031 0.000 1.282 183 A HN 0.928 nan 8.150 nan 0.000 0.400 184 Y N 1.127 121.556 120.300 0.214 0.000 2.385 184 Y HA 0.158 4.708 4.550 0.000 0.000 0.346 184 Y C 1.672 177.735 175.900 0.273 0.000 1.270 184 Y CA 0.568 58.781 58.100 0.189 0.000 1.472 184 Y CB 0.779 39.306 38.460 0.112 0.000 1.354 184 Y HN 0.691 nan 8.280 nan 0.000 0.611 185 K N 0.577 121.188 120.400 0.352 0.000 2.393 185 K HA 0.048 4.368 4.320 0.000 0.000 0.193 185 K C -0.222 176.505 176.600 0.211 0.000 1.026 185 K CA -0.014 56.460 56.287 0.312 0.000 1.064 185 K CB 0.127 32.768 32.500 0.235 0.000 0.833 185 K HN 0.538 nan 8.250 nan 0.000 0.521 186 K N 1.949 122.204 120.400 -0.242 0.000 6.677 186 K HA -0.246 4.074 4.320 0.000 0.000 0.638 186 K C -0.276 175.990 176.600 -0.557 0.000 2.505 186 K CA 0.944 56.917 56.287 -0.523 0.000 1.869 186 K CB 0.071 31.999 32.500 -0.953 0.000 1.896 186 K HN 0.375 nan 8.250 nan 0.000 0.278 187 R N 1.440 121.752 120.500 -0.315 0.000 3.084 187 R HA 0.855 5.195 4.340 0.000 0.000 0.234 187 R C 0.081 176.428 176.300 0.079 0.000 1.433 187 R CA -0.764 55.314 56.100 -0.037 0.000 1.053 187 R CB 1.449 31.753 30.300 0.007 0.000 1.449 187 R HN 0.791 nan 8.270 nan 0.000 0.505 188 G N 0.069 108.959 108.800 0.150 0.000 2.348 188 G HA2 0.267 4.227 3.960 0.000 0.000 0.606 188 G HA3 0.267 4.227 3.960 0.000 0.000 0.606 188 G C -2.005 173.012 174.900 0.195 0.000 1.466 188 G CA -0.242 44.955 45.100 0.162 0.000 0.950 188 G HN 0.751 nan 8.290 nan 0.000 0.657 189 D N -0.767 119.727 120.400 0.157 0.000 2.755 189 D HA 0.715 5.355 4.640 0.000 0.000 0.277 189 D C -0.008 176.374 176.300 0.138 0.000 1.261 189 D CA 0.563 54.657 54.000 0.157 0.000 0.759 189 D CB 1.382 42.247 40.800 0.109 0.000 1.279 189 D HN 1.398 nan 8.370 nan 0.000 0.420 190 A N 0.204 123.105 122.820 0.135 0.000 2.302 190 A HA 0.704 5.024 4.320 0.000 0.000 0.285 190 A C 0.192 177.822 177.584 0.076 0.000 1.105 190 A CA -0.197 51.909 52.037 0.115 0.000 0.816 190 A CB 0.794 19.861 19.000 0.112 0.000 1.067 190 A HN 0.663 nan 8.150 nan 0.000 0.489 191 c N 0.112 118.760 118.600 0.081 0.000 3.567 191 c HA 0.601 5.171 4.570 0.000 0.000 0.347 191 c C 0.088 174.228 174.090 0.085 0.000 3.858 191 c CA -0.364 56.008 56.329 0.072 0.000 1.476 191 c CB 0.331 42.880 42.510 0.065 0.000 4.351 191 c HN 0.957 nan 8.230 nan 0.000 0.518 192 E N -0.439 119.810 120.200 0.080 0.000 2.366 192 E HA 0.416 4.766 4.350 0.000 0.000 0.266 192 E C 0.668 177.331 176.600 0.104 0.000 1.051 192 E CA 1.129 57.584 56.400 0.091 0.000 0.884 192 E CB 0.772 30.516 29.700 0.074 0.000 1.006 192 E HN 1.230 nan 8.360 nan 0.000 0.417 193 G N 3.518 112.391 108.800 0.121 0.000 2.157 193 G HA2 -0.210 3.750 3.960 0.000 0.000 0.239 193 G HA3 -0.210 3.750 3.960 0.000 0.000 0.239 193 G C 0.433 175.432 174.900 0.165 0.000 0.982 193 G CA 0.291 45.472 45.100 0.136 0.000 0.650 193 G HN 0.630 nan 8.290 nan 0.000 0.527 194 D N 0.300 120.792 120.400 0.154 0.000 2.379 194 D HA 0.374 5.014 4.640 0.000 0.000 0.218 194 D C 1.884 178.279 176.300 0.160 0.000 1.006 194 D CA 0.874 54.967 54.000 0.154 0.000 0.893 194 D CB -0.132 40.746 40.800 0.130 0.000 1.019 194 D HN 0.822 nan 8.370 nan 0.000 0.503 195 A N -0.058 122.863 122.820 0.169 0.000 2.561 195 A HA 0.398 4.718 4.320 0.000 0.000 0.234 195 A C 1.526 179.170 177.584 0.100 0.000 1.055 195 A CA 1.193 53.327 52.037 0.162 0.000 0.756 195 A CB -0.010 19.151 19.000 0.269 0.000 0.986 195 A HN 0.411 nan 8.150 nan 0.000 0.505 196 G N 1.390 110.254 108.800 0.107 0.000 2.349 196 G HA2 0.028 3.988 3.960 0.000 0.000 0.213 196 G HA3 0.028 3.988 3.960 0.000 0.000 0.213 196 G C 1.098 176.098 174.900 0.167 0.000 1.044 196 G CA 0.307 45.471 45.100 0.107 0.000 0.633 196 G HN 2.102 nan 8.290 nan 0.000 0.506 197 G N 1.759 110.666 108.800 0.177 0.000 2.690 197 G HA2 0.485 4.445 3.960 0.000 0.000 0.239 197 G HA3 0.485 4.445 3.960 0.000 0.000 0.239 197 G C -2.182 172.855 174.900 0.229 0.000 1.233 197 G CA 0.302 45.515 45.100 0.189 0.000 0.847 197 G HN 0.473 nan 8.290 nan 0.000 0.588 198 P HA 0.361 nan 4.420 nan 0.000 0.290 198 P C -1.304 176.178 177.300 0.303 0.000 1.283 198 P CA -0.789 62.473 63.100 0.270 0.000 0.869 198 P CB 1.478 33.332 31.700 0.257 0.000 1.100 199 F N 3.324 123.367 119.950 0.155 0.000 2.347 199 F HA 0.415 4.942 4.527 0.000 0.000 0.366 199 F C -0.407 175.472 175.800 0.131 0.000 1.107 199 F CA -0.606 57.447 58.000 0.088 0.000 1.058 199 F CB 0.572 39.537 39.000 -0.057 0.000 1.236 199 F HN 0.110 nan 8.300 nan 0.000 0.456 200 V N 4.987 124.882 119.914 -0.031 0.000 2.881 200 V HA 0.725 4.845 4.120 0.000 0.000 0.316 200 V C -0.578 175.570 176.094 0.090 0.000 1.070 200 V CA -0.960 61.416 62.300 0.127 0.000 0.976 200 V CB 1.975 33.958 31.823 0.266 0.000 1.038 200 V HN 0.746 nan 8.190 nan 0.000 0.446 201 M N 1.581 121.296 119.600 0.191 0.000 2.501 201 M HA 0.617 5.097 4.480 0.000 0.000 0.293 201 M C -1.106 175.160 176.300 -0.057 0.000 1.192 201 M CA -0.754 54.584 55.300 0.063 0.000 0.886 201 M CB 2.571 35.172 32.600 0.002 0.000 1.710 201 M HN 0.751 nan 8.290 nan 0.000 0.457 202 K N 1.598 121.739 120.400 -0.433 0.000 2.389 202 K HA 0.367 4.687 4.320 0.000 0.000 0.261 202 K C 0.164 176.541 176.600 -0.372 0.000 1.014 202 K CA -0.090 55.730 56.287 -0.777 0.000 0.920 202 K CB 1.752 33.355 32.500 -1.496 0.000 1.149 202 K HN 0.876 nan 8.250 nan 0.000 0.444 203 S N 4.013 119.609 115.700 -0.172 0.000 2.248 203 S HA -0.213 4.257 4.470 0.000 0.000 0.186 203 S C 1.063 175.587 174.600 -0.127 0.000 1.369 203 S CA 1.691 59.827 58.200 -0.107 0.000 2.325 203 S CB -0.473 62.733 63.200 0.011 0.000 0.513 203 S HN 1.012 nan 8.310 nan 0.000 0.352 204 N N 0.768 119.465 118.700 -0.004 0.000 2.146 204 N HA -0.417 4.323 4.740 0.000 0.000 0.226 204 N C 0.324 175.825 175.510 -0.014 0.000 1.399 204 N CA 1.488 54.544 53.050 0.009 0.000 0.856 204 N CB -1.457 37.059 38.487 0.049 0.000 1.327 204 N HN 0.729 nan 8.380 nan 0.000 0.636 205 N N -1.046 117.625 118.700 -0.047 0.000 2.829 205 N HA -0.152 4.588 4.740 0.000 0.000 0.250 205 N C -1.025 174.407 175.510 -0.130 0.000 1.090 205 N CA 1.117 54.104 53.050 -0.104 0.000 0.781 205 N CB -0.477 37.978 38.487 -0.054 0.000 1.124 205 N HN 0.473 nan 8.380 nan 0.000 0.559 206 R N -0.659 119.770 120.500 -0.119 0.000 2.536 206 R HA 0.374 4.714 4.340 0.000 0.000 0.279 206 R C -0.506 175.598 176.300 -0.326 0.000 1.001 206 R CA -0.414 55.574 56.100 -0.188 0.000 1.027 206 R CB 0.566 30.710 30.300 -0.260 0.000 1.096 206 R HN 0.092 nan 8.270 nan 0.000 0.502 207 W N 1.523 122.637 121.300 -0.310 0.000 2.365 207 W HA 0.303 4.963 4.660 -0.000 0.000 0.316 207 W C -0.393 175.796 176.519 -0.551 0.000 1.164 207 W CA -0.125 57.035 57.345 -0.309 0.000 1.204 207 W CB 0.368 29.651 29.460 -0.294 0.000 1.213 207 W HN 0.399 nan 8.180 nan 0.000 0.539 208 Y N 0.987 121.264 120.300 -0.039 0.000 2.409 208 Y HA 0.251 4.801 4.550 0.000 0.000 0.339 208 Y C 0.326 176.202 175.900 -0.040 0.000 1.033 208 Y CA -1.233 56.820 58.100 -0.079 0.000 1.094 208 Y CB 1.702 40.112 38.460 -0.083 0.000 1.210 208 Y HN 0.294 nan 8.280 nan 0.000 0.456 209 Q N 3.315 123.167 119.800 0.087 0.000 2.406 209 Q HA 0.196 4.536 4.340 0.000 0.000 0.242 209 Q C 0.040 176.164 176.000 0.206 0.000 1.036 209 Q CA -0.329 55.542 55.803 0.112 0.000 0.904 209 Q CB 0.524 29.302 28.738 0.067 0.000 1.244 209 Q HN 0.751 nan 8.270 nan 0.000 0.478 210 M N 1.467 121.231 119.600 0.273 0.000 2.509 210 M HA 0.268 4.748 4.480 0.000 0.000 0.250 210 M C 0.635 177.186 176.300 0.417 0.000 1.132 210 M CA 0.360 55.809 55.300 0.248 0.000 1.080 210 M CB 0.353 33.046 32.600 0.155 0.000 1.408 210 M HN 0.550 nan 8.290 nan 0.000 0.484 211 G N 0.384 109.480 108.800 0.493 0.000 2.559 211 G HA2 0.654 4.614 3.960 0.000 0.000 0.291 211 G HA3 0.654 4.614 3.960 0.000 0.000 0.291 211 G C -1.653 173.426 174.900 0.299 0.000 1.424 211 G CA -0.753 44.574 45.100 0.378 0.000 0.786 211 G HN 0.126 nan 8.290 nan 0.000 0.485 212 I N 0.696 121.404 120.570 0.230 0.000 2.436 212 I HA 0.293 4.463 4.170 0.000 0.000 0.289 212 I C 0.189 176.456 176.117 0.251 0.000 1.010 212 I CA -1.109 60.339 61.300 0.245 0.000 1.098 212 I CB 2.178 40.300 38.000 0.203 0.000 1.266 212 I HN 0.154 nan 8.210 nan 0.000 0.434 213 V N 5.470 125.556 119.914 0.287 0.000 2.486 213 V HA -0.090 4.030 4.120 0.000 0.000 0.290 213 V C 0.999 177.159 176.094 0.110 0.000 0.991 213 V CA 0.951 63.355 62.300 0.173 0.000 1.142 213 V CB 0.501 32.441 31.823 0.195 0.000 0.926 213 V HN 0.992 nan 8.190 nan 0.000 0.472 214 S N 6.014 121.716 115.700 0.003 0.000 2.998 214 S HA 0.359 4.829 4.470 0.000 0.000 0.208 214 S C 0.134 174.912 174.600 0.296 0.000 0.876 214 S CA 0.162 58.485 58.200 0.204 0.000 0.836 214 S CB 0.471 63.833 63.200 0.270 0.000 0.817 214 S HN 0.865 nan 8.310 nan 0.000 0.631 215 W N -0.338 120.937 121.300 -0.042 0.000 2.874 215 W HA 0.611 5.271 4.660 0.000 0.000 0.403 215 W C -0.482 176.032 176.519 -0.008 0.000 1.144 215 W CA -0.470 56.851 57.345 -0.041 0.000 1.175 215 W CB 0.341 29.760 29.460 -0.068 0.000 1.483 215 W HN 0.653 nan 8.180 nan 0.000 0.591 216 G N 0.406 109.467 108.800 0.435 0.000 2.322 216 G HA2 0.399 4.359 3.960 0.000 0.000 0.295 216 G HA3 0.399 4.359 3.960 0.000 0.000 0.295 216 G C -2.177 172.911 174.900 0.314 0.000 1.369 216 G CA -0.907 44.341 45.100 0.247 0.000 0.821 216 G HN 0.514 nan 8.290 nan 0.000 0.536 220 c N 0.286 118.905 118.600 0.032 0.000 2.971 220 c HA 0.759 5.329 4.570 0.000 0.000 0.239 220 c C -0.042 174.065 174.090 0.028 0.000 1.647 220 c CA -0.477 55.872 56.329 0.034 0.000 1.088 220 c CB -0.954 41.581 42.510 0.042 0.000 1.982 220 c HN 0.675 nan 8.230 nan 0.000 0.643 221 R N 0.845 121.332 120.500 -0.023 0.000 5.297 221 R HA 0.096 4.436 4.340 0.000 0.000 0.244 221 R C -1.957 174.291 176.300 -0.086 0.000 0.965 221 R CA -0.533 55.544 56.100 -0.039 0.000 1.454 221 R CB 0.583 30.863 30.300 -0.034 0.000 1.201 221 R HN 0.275 nan 8.270 nan 0.000 0.681 222 D N 0.941 121.308 120.400 -0.054 0.000 2.571 222 D HA 0.146 4.786 4.640 0.000 0.000 0.231 222 D C 1.495 177.734 176.300 -0.102 0.000 1.133 222 D CA 2.420 56.386 54.000 -0.057 0.000 0.862 222 D CB 0.691 41.482 40.800 -0.015 0.000 1.179 222 D HN 0.766 nan 8.370 nan 0.000 0.474 223 G N 1.278 109.992 108.800 -0.143 0.000 2.212 223 G HA2 -0.277 3.683 3.960 0.000 0.000 0.266 223 G HA3 -0.277 3.683 3.960 0.000 0.000 0.266 223 G C 0.381 175.092 174.900 -0.315 0.000 0.978 223 G CA 0.430 45.446 45.100 -0.140 0.000 0.632 223 G HN 0.428 nan 8.290 nan 0.000 0.537 224 K N -0.385 119.735 120.400 -0.466 0.000 2.208 224 K HA 0.719 5.039 4.320 0.000 0.000 0.247 224 K C -0.930 175.152 176.600 -0.864 0.000 0.953 224 K CA -0.793 55.216 56.287 -0.463 0.000 0.837 224 K CB 1.390 33.801 32.500 -0.148 0.000 1.131 224 K HN 0.234 nan 8.250 nan 0.000 0.431 225 Y N -0.943 119.383 120.300 0.042 0.000 2.376 225 Y HA 0.361 4.911 4.550 0.000 0.000 0.340 225 Y C 1.033 176.815 175.900 -0.197 0.000 0.965 225 Y CA -1.156 56.878 58.100 -0.109 0.000 1.078 225 Y CB 2.001 40.289 38.460 -0.286 0.000 1.193 225 Y HN 0.699 nan 8.280 nan 0.000 0.452 226 G N 2.645 111.415 108.800 -0.049 0.000 2.380 226 G HA2 0.269 4.229 3.960 0.000 0.000 0.242 226 G HA3 0.269 4.229 3.960 0.000 0.000 0.242 226 G C -1.112 173.425 174.900 -0.605 0.000 1.298 226 G CA -0.003 44.943 45.100 -0.257 0.000 0.878 226 G HN 0.382 nan 8.290 nan 0.000 0.542 227 F N 0.773 120.155 119.950 -0.945 0.000 2.450 227 F HA 0.585 5.112 4.527 0.000 0.000 0.332 227 F C -0.246 174.904 175.800 -1.084 0.000 1.093 227 F CA -0.388 57.004 58.000 -1.014 0.000 1.003 227 F CB 1.935 39.980 39.000 -1.592 0.000 1.151 227 F HN 0.380 nan 8.300 nan 0.000 0.474 228 Y N -0.435 119.513 120.300 -0.586 0.000 2.512 228 Y HA 0.441 4.991 4.550 0.000 0.000 0.348 228 Y C 0.043 175.632 175.900 -0.518 0.000 0.990 228 Y CA -1.431 56.278 58.100 -0.651 0.000 1.033 228 Y CB 1.481 39.209 38.460 -1.220 0.000 1.259 228 Y HN 0.373 nan 8.280 nan 0.000 0.461 229 T N 2.237 116.769 114.554 -0.036 0.000 2.884 229 T HA 0.005 4.355 4.350 0.000 0.000 0.298 229 T C -0.334 174.494 174.700 0.214 0.000 0.998 229 T CA -0.224 61.952 62.100 0.127 0.000 1.124 229 T CB -0.061 68.912 68.868 0.176 0.000 0.931 229 T HN 0.492 nan 8.240 nan 0.000 0.531 230 H N 4.080 123.303 119.070 0.255 0.000 3.004 230 H HA 0.167 4.723 4.556 0.000 0.000 0.267 230 H C 0.979 176.479 175.328 0.288 0.000 1.165 230 H CA -0.224 56.055 56.048 0.386 0.000 1.450 230 H CB 0.331 30.259 29.762 0.278 0.000 1.488 230 H HN 0.379 nan 8.280 nan 0.000 0.478 231 V N 6.401 126.539 119.914 0.373 0.000 2.343 231 V HA -0.269 3.851 4.120 0.000 0.000 0.247 231 V C 2.160 178.502 176.094 0.413 0.000 1.051 231 V CA 1.569 64.078 62.300 0.348 0.000 1.036 231 V CB -0.794 31.207 31.823 0.296 0.000 0.654 231 V HN 0.572 nan 8.190 nan 0.000 0.451 232 F N 1.516 121.641 119.950 0.291 0.000 2.026 232 F HA -0.186 4.341 4.527 0.000 0.000 0.296 232 F C 2.618 178.580 175.800 0.270 0.000 1.133 232 F CA 1.818 59.978 58.000 0.266 0.000 1.188 232 F CB -0.840 38.304 39.000 0.240 0.000 0.968 232 F HN -0.013 nan 8.300 nan 0.000 0.476 233 R N 0.334 120.856 120.500 0.036 0.000 2.140 233 R HA -0.194 4.146 4.340 0.000 0.000 0.250 233 R C 1.914 178.144 176.300 -0.117 0.000 1.150 233 R CA 2.011 57.938 56.100 -0.287 0.000 0.966 233 R CB -1.098 29.032 30.300 -0.284 0.000 0.869 233 R HN 0.378 nan 8.270 nan 0.000 0.445 234 L N 0.662 121.942 121.223 0.095 0.000 2.688 234 L HA 0.129 4.469 4.340 0.000 0.000 0.234 234 L C 2.003 179.018 176.870 0.242 0.000 1.192 234 L CA 0.034 54.979 54.840 0.175 0.000 0.984 234 L CB 0.008 42.199 42.059 0.219 0.000 1.232 234 L HN 0.025 nan 8.230 nan 0.000 0.465 235 K N 0.600 121.095 120.400 0.158 0.000 2.097 235 K HA -0.183 4.137 4.320 0.000 0.000 0.205 235 K C 1.995 178.678 176.600 0.139 0.000 1.050 235 K CA 1.030 57.429 56.287 0.187 0.000 0.938 235 K CB 0.255 32.904 32.500 0.248 0.000 0.718 235 K HN -0.014 nan 8.250 nan 0.000 0.442 236 K N 0.426 120.889 120.400 0.104 0.000 2.059 236 K HA -0.213 4.107 4.320 0.000 0.000 0.212 236 K C 1.521 178.183 176.600 0.104 0.000 1.050 236 K CA 1.842 58.177 56.287 0.080 0.000 0.927 236 K CB -0.727 31.813 32.500 0.067 0.000 0.714 236 K HN 0.418 nan 8.250 nan 0.000 0.447 237 W N 0.915 122.210 121.300 -0.009 0.000 2.378 237 W HA -0.086 4.574 4.660 0.000 0.000 0.313 237 W C 1.618 178.096 176.519 -0.068 0.000 1.197 237 W CA 1.554 58.870 57.345 -0.048 0.000 1.304 237 W CB -0.305 29.122 29.460 -0.056 0.000 1.148 237 W HN -0.008 nan 8.180 nan 0.000 0.494 238 I N 1.020 121.637 120.570 0.079 0.000 2.185 238 I HA -0.445 3.725 4.170 0.000 0.000 0.246 238 I C 2.353 178.228 176.117 -0.404 0.000 1.088 238 I CA 2.019 63.178 61.300 -0.234 0.000 1.347 238 I CB -0.978 37.040 38.000 0.030 0.000 1.041 238 I HN 0.245 nan 8.210 nan 0.000 0.415 239 Q N 0.585 120.250 119.800 -0.226 0.000 2.123 239 Q HA -0.210 4.130 4.340 0.000 0.000 0.199 239 Q C 2.187 178.000 176.000 -0.313 0.000 0.966 239 Q CA 1.278 56.941 55.803 -0.233 0.000 0.845 239 Q CB -0.179 28.494 28.738 -0.108 0.000 0.907 239 Q HN 0.462 nan 8.270 nan 0.000 0.439 240 K N 1.027 121.236 120.400 -0.319 0.000 1.973 240 K HA -0.168 4.152 4.320 0.000 0.000 0.212 240 K C 2.136 178.445 176.600 -0.485 0.000 1.047 240 K CA 1.533 57.621 56.287 -0.332 0.000 0.937 240 K CB -0.457 31.896 32.500 -0.244 0.000 0.721 240 K HN 0.143 nan 8.250 nan 0.000 0.440 241 V N 1.248 120.756 119.914 -0.677 0.000 2.469 241 V HA -0.218 3.902 4.120 0.000 0.000 0.251 241 V C 1.995 177.690 176.094 -0.666 0.000 1.064 241 V CA 1.768 63.668 62.300 -0.667 0.000 1.066 241 V CB -0.335 30.955 31.823 -0.889 0.000 0.667 241 V HN 0.416 nan 8.190 nan 0.000 0.461 242 I N 1.646 121.735 120.570 -0.801 0.000 2.113 242 I HA -0.153 4.017 4.170 0.000 0.000 0.238 242 I C 1.685 177.537 176.117 -0.441 0.000 1.070 242 I CA 2.168 62.914 61.300 -0.923 0.000 1.332 242 I CB -0.601 36.846 38.000 -0.922 0.000 1.044 242 I HN 0.593 nan 8.210 nan 0.000 0.402 243 D N -0.260 119.922 120.400 -0.364 0.000 2.676 243 D HA -0.060 4.580 4.640 0.000 0.000 0.239 243 D C 1.032 177.161 176.300 -0.286 0.000 1.213 243 D CA 0.052 53.911 54.000 -0.234 0.000 0.835 243 D CB 0.271 40.962 40.800 -0.183 0.000 1.009 243 D HN 0.424 nan 8.370 nan 0.000 0.479 244 Q N -0.938 118.615 119.800 -0.410 0.000 2.599 244 Q HA 0.224 4.564 4.340 0.000 0.000 0.229 244 Q C 0.314 175.915 176.000 -0.666 0.000 0.800 244 Q CA 0.016 55.381 55.803 -0.730 0.000 0.937 244 Q CB 0.317 28.312 28.738 -1.239 0.000 1.285 244 Q HN 0.305 nan 8.270 nan 0.000 0.600 245 F N -0.106 119.827 119.950 -0.030 0.000 2.688 245 F HA 0.549 5.076 4.527 -0.000 0.000 0.310 245 F C 0.635 176.662 175.800 0.377 0.000 1.098 245 F CA -0.043 58.049 58.000 0.153 0.000 1.228 245 F CB 1.956 40.999 39.000 0.073 0.000 1.042 245 F HN 0.160 nan 8.300 nan 0.000 0.557 246 G N -0.511 108.577 108.800 0.481 0.000 2.430 246 G HA2 0.452 4.412 3.960 0.000 0.000 0.300 246 G HA3 0.452 4.412 3.960 0.000 0.000 0.300 246 G C -1.172 173.949 174.900 0.369 0.000 1.330 246 G CA -0.411 45.007 45.100 0.530 0.000 0.813 246 G HN -0.084 nan 8.290 nan 0.000 0.487 247 E N 0.000 120.420 120.200 0.366 0.000 2.725 247 E HA 0.000 4.350 4.350 0.000 0.000 0.291 247 E CA 0.000 56.536 56.400 0.227 0.000 0.976 247 E CB 0.000 29.801 29.700 0.169 0.000 0.812 247 E HN 0.000 nan 8.360 nan 0.000 0.440