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 1qj1_1_B DATA FIRST_RESID 16 DATA SEQUENCE IVEGSDAEIG MSPWQVMLFR KPQELLcGAS LISDRWVLTA AHcLTENDLL DATA SEQUENCE VRIGKHSRTR YRNIEKISML EKIYIHPRYN WENLDRDIAL MKLKKPVAFS DATA SEQUENCE DYIHPVCLPD RETLLQAGYK GRVTGWGNLK ETWKGQPSVL QVVNLPIVER DATA SEQUENCE PVcKDSTRIR ITDNMFcAYK KRGDAcEGDS 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 0.000 176.173 176.117 0.093 0.000 1.063 16 I CA 0.000 61.360 61.300 0.099 0.000 1.566 16 I CB 0.000 38.039 38.000 0.065 0.000 1.214 17 V N 5.977 125.955 119.914 0.106 0.000 2.439 17 V HA 0.387 4.508 4.120 0.001 0.000 0.282 17 V C 0.655 176.799 176.094 0.083 0.000 1.039 17 V CA -0.204 62.150 62.300 0.090 0.000 0.913 17 V CB 1.246 33.125 31.823 0.093 0.000 0.983 17 V HN 0.901 nan 8.190 nan 0.000 0.460 18 E N 1.630 121.867 120.200 0.062 0.000 2.791 18 E HA -0.186 4.164 4.350 0.001 0.000 0.271 18 E C 0.613 177.245 176.600 0.055 0.000 1.044 18 E CA 1.003 57.434 56.400 0.052 0.000 0.814 18 E CB -1.240 28.489 29.700 0.049 0.000 1.400 18 E HN 0.983 nan 8.360 nan 0.000 0.423 19 G N 0.036 108.868 108.800 0.053 0.000 2.782 19 G HA2 0.685 4.645 3.960 0.001 0.000 0.201 19 G HA3 0.685 4.645 3.960 0.001 0.000 0.201 19 G C 0.024 174.941 174.900 0.028 0.000 1.374 19 G CA 0.417 45.545 45.100 0.046 0.000 1.039 19 G HN 0.365 nan 8.290 nan 0.000 0.576 20 S N -1.479 114.231 115.700 0.017 0.000 2.685 20 S HA 0.493 4.964 4.470 0.001 0.000 0.282 20 S C -1.687 172.912 174.600 -0.002 0.000 1.159 20 S CA -0.778 57.429 58.200 0.011 0.000 0.833 20 S CB 1.808 65.018 63.200 0.016 0.000 1.151 20 S HN 0.315 nan 8.310 nan 0.000 0.485 21 D N 1.752 122.156 120.400 0.007 0.000 2.425 21 D HA 0.524 5.165 4.640 0.001 0.000 0.247 21 D C 0.510 176.824 176.300 0.023 0.000 1.147 21 D CA 0.535 54.541 54.000 0.009 0.000 0.879 21 D CB 0.867 41.692 40.800 0.040 0.000 1.179 21 D HN 0.863 nan 8.370 nan 0.000 0.456 22 A N 3.032 125.862 122.820 0.017 0.000 2.425 22 A HA 0.127 4.447 4.320 0.001 0.000 0.242 22 A C 0.546 178.190 177.584 0.100 0.000 1.077 22 A CA -0.332 51.722 52.037 0.028 0.000 0.781 22 A CB 0.195 19.178 19.000 -0.029 0.000 1.020 22 A HN 0.572 nan 8.150 nan 0.000 0.494 23 E N 0.413 120.617 120.200 0.008 0.000 2.408 23 E HA 0.177 4.527 4.350 0.001 0.000 0.259 23 E C -0.507 176.029 176.600 -0.106 0.000 1.110 23 E CA 0.001 56.379 56.400 -0.036 0.000 0.929 23 E CB 0.520 30.189 29.700 -0.052 0.000 0.971 23 E HN 0.544 nan 8.360 nan 0.000 0.438 24 I N 1.506 121.957 120.570 -0.198 0.000 2.618 24 I HA -0.004 4.167 4.170 0.001 0.000 0.284 24 I C 1.416 177.475 176.117 -0.098 0.000 1.146 24 I CA 0.939 62.096 61.300 -0.240 0.000 1.425 24 I CB 0.325 38.178 38.000 -0.245 0.000 1.383 24 I HN 0.873 nan 8.210 nan 0.000 0.562 25 G N 5.022 113.792 108.800 -0.051 0.000 2.168 25 G HA2 -0.356 3.604 3.960 0.001 0.000 0.263 25 G HA3 -0.356 3.604 3.960 0.001 0.000 0.263 25 G C 0.964 175.711 174.900 -0.255 0.000 0.977 25 G CA 0.612 45.643 45.100 -0.115 0.000 0.659 25 G HN 0.685 nan 8.290 nan 0.000 0.533 26 M N 0.071 119.524 119.600 -0.245 0.000 2.358 26 M HA 0.142 4.622 4.480 0.001 0.000 0.264 26 M C 1.464 177.421 176.300 -0.571 0.000 1.064 26 M CA 1.929 57.038 55.300 -0.319 0.000 1.093 26 M CB 0.176 32.645 32.600 -0.219 0.000 1.401 26 M HN 0.411 nan 8.290 nan 0.000 0.440 27 S N 0.071 115.380 115.700 -0.652 0.000 2.359 27 S HA 0.324 4.794 4.470 0.001 0.000 0.148 27 S C -2.124 171.792 174.600 -1.140 0.000 1.610 27 S CA -1.119 56.442 58.200 -1.065 0.000 1.274 27 S CB 0.530 63.383 63.200 -0.579 0.000 1.380 27 S HN 0.201 nan 8.310 nan 0.000 0.380 28 P HA 0.117 nan 4.420 nan 0.000 0.245 28 P C 0.578 177.664 177.300 -0.355 0.000 1.212 28 P CA 0.094 62.852 63.100 -0.570 0.000 0.774 28 P CB -0.424 31.040 31.700 -0.393 0.000 0.999 29 W N -0.706 120.575 121.300 -0.031 0.000 3.290 29 W HA 0.393 5.053 4.660 0.001 0.000 0.287 29 W C 0.620 177.161 176.519 0.036 0.000 1.288 29 W CA -0.606 56.732 57.345 -0.012 0.000 1.725 29 W CB -1.350 28.090 29.460 -0.033 0.000 1.103 29 W HN -0.137 nan 8.180 nan 0.000 0.670 30 Q N 2.255 122.053 119.800 -0.003 0.000 2.313 30 Q HA 0.342 4.683 4.340 0.001 0.000 0.266 30 Q C -0.766 175.370 176.000 0.227 0.000 0.989 30 Q CA 0.130 56.004 55.803 0.118 0.000 0.890 30 Q CB 1.076 29.763 28.738 -0.085 0.000 1.200 30 Q HN 0.103 nan 8.270 nan 0.000 0.396 31 V N 5.588 125.673 119.914 0.284 0.000 2.628 31 V HA 0.445 4.566 4.120 0.001 0.000 0.306 31 V C -0.315 176.011 176.094 0.387 0.000 1.045 31 V CA -0.899 61.579 62.300 0.297 0.000 0.905 31 V CB 1.824 33.783 31.823 0.226 0.000 0.997 31 V HN 0.976 nan 8.190 nan 0.000 0.436 32 M N 4.344 124.115 119.600 0.284 0.000 2.180 32 M HA 0.568 5.049 4.480 0.001 0.000 0.350 32 M C -1.718 174.673 176.300 0.151 0.000 1.125 32 M CA -0.745 54.670 55.300 0.192 0.000 1.031 32 M CB 1.243 33.716 32.600 -0.212 0.000 1.623 32 M HN 0.510 nan 8.290 nan 0.000 0.451 33 L N 6.077 127.405 121.223 0.175 0.000 2.265 33 L HA 0.476 4.817 4.340 0.001 0.000 0.288 33 L C -1.515 175.465 176.870 0.183 0.000 1.058 33 L CA 0.358 55.287 54.840 0.150 0.000 0.809 33 L CB 0.836 42.958 42.059 0.106 0.000 1.179 33 L HN 0.645 nan 8.230 nan 0.000 0.429 34 F N 4.747 124.688 119.950 -0.016 0.000 2.536 34 F HA 0.565 5.092 4.527 0.001 0.000 0.322 34 F C 0.034 175.815 175.800 -0.031 0.000 1.144 34 F CA -0.886 57.092 58.000 -0.037 0.000 0.924 34 F CB 1.017 39.983 39.000 -0.057 0.000 1.181 34 F HN 0.561 nan 8.300 nan 0.000 0.438 35 R N 4.121 124.356 120.500 -0.442 0.000 2.500 35 R HA 0.412 4.752 4.340 0.001 0.000 0.275 35 R C 0.152 176.226 176.300 -0.377 0.000 1.051 35 R CA -0.628 55.284 56.100 -0.314 0.000 1.088 35 R CB 0.955 31.122 30.300 -0.221 0.000 1.063 35 R HN 0.682 nan 8.270 nan 0.000 0.511 36 K N 0.707 121.024 120.400 -0.138 0.000 2.515 36 K HA 0.032 4.352 4.320 0.001 0.000 0.196 36 K C -1.404 175.140 176.600 -0.094 0.000 1.038 36 K CA -0.063 56.186 56.287 -0.063 0.000 0.967 36 K CB -0.818 31.670 32.500 -0.021 0.000 0.780 36 K HN 0.614 nan 8.250 nan 0.000 0.483 37 P HA -0.119 nan 4.420 nan 0.000 0.265 37 P C -0.833 176.345 177.300 -0.203 0.000 1.187 37 P CA 0.512 63.543 63.100 -0.116 0.000 0.766 37 P CB 0.434 32.078 31.700 -0.094 0.000 0.820 38 Q N 2.352 122.038 119.800 -0.190 0.000 2.256 38 Q HA 0.005 4.345 4.340 0.001 0.000 0.281 38 Q C 0.493 176.169 176.000 -0.541 0.000 1.162 38 Q CA 0.876 56.452 55.803 -0.377 0.000 0.943 38 Q CB -0.273 28.457 28.738 -0.013 0.000 1.195 38 Q HN 0.556 nan 8.270 nan 0.000 0.403 39 E N 1.215 120.840 120.200 -0.958 0.000 2.392 39 E HA 0.402 4.753 4.350 0.001 0.000 0.279 39 E C -1.363 174.882 176.600 -0.591 0.000 0.964 39 E CA -1.099 54.936 56.400 -0.610 0.000 0.777 39 E CB 0.941 30.477 29.700 -0.272 0.000 1.249 39 E HN 0.309 nan 8.360 nan 0.000 0.449 40 L N 2.889 124.034 121.223 -0.131 0.000 2.418 40 L HA 0.152 4.493 4.340 0.001 0.000 0.274 40 L C -0.032 176.828 176.870 -0.017 0.000 1.135 40 L CA 0.131 54.995 54.840 0.040 0.000 0.870 40 L CB 0.211 42.334 42.059 0.107 0.000 1.154 40 L HN 0.790 nan 8.230 nan 0.000 0.462 41 L N 3.978 125.196 121.223 -0.008 0.000 2.145 41 L HA 0.155 4.495 4.340 0.001 0.000 0.201 41 L C 0.462 177.346 176.870 0.023 0.000 1.075 41 L CA 0.334 55.166 54.840 -0.014 0.000 0.773 41 L CB -0.006 42.037 42.059 -0.027 0.000 0.936 41 L HN 0.636 nan 8.230 nan 0.000 0.451 42 c N -2.056 116.586 118.600 0.070 0.000 3.275 42 c HA 0.531 5.102 4.570 0.001 0.000 0.340 42 c C 0.411 174.601 174.090 0.167 0.000 1.366 42 c CA -1.161 55.221 56.329 0.088 0.000 1.227 42 c CB 0.892 43.413 42.510 0.020 0.000 1.512 42 c HN 0.452 nan 8.230 nan 0.000 0.461 43 G N 0.224 109.134 108.800 0.183 0.000 2.557 43 G HA2 0.840 4.800 3.960 0.001 0.000 0.292 43 G HA3 0.840 4.800 3.960 0.001 0.000 0.292 43 G C -0.474 174.539 174.900 0.188 0.000 1.237 43 G CA 0.509 45.750 45.100 0.235 0.000 0.978 43 G HN 1.714 nan 8.290 nan 0.000 0.498 44 A N -1.093 121.856 122.820 0.216 0.000 2.511 44 A HA 0.829 5.150 4.320 0.001 0.000 0.293 44 A C -0.404 177.315 177.584 0.226 0.000 1.098 44 A CA 0.189 52.345 52.037 0.198 0.000 0.643 44 A CB 0.966 20.075 19.000 0.182 0.000 1.302 44 A HN 2.122 nan 8.150 nan 0.000 0.446 45 S N -0.322 115.513 115.700 0.224 0.000 2.549 45 S HA 0.715 5.186 4.470 0.001 0.000 0.280 45 S C -1.089 173.654 174.600 0.238 0.000 1.109 45 S CA -0.638 57.713 58.200 0.251 0.000 0.905 45 S CB 1.510 64.850 63.200 0.233 0.000 1.081 45 S HN 1.190 nan 8.310 nan 0.000 0.477 46 L N 3.726 125.106 121.223 0.262 0.000 2.260 46 L HA 0.469 4.809 4.340 0.001 0.000 0.289 46 L C 0.603 177.584 176.870 0.184 0.000 1.057 46 L CA -0.585 54.391 54.840 0.227 0.000 0.811 46 L CB 0.852 43.038 42.059 0.211 0.000 1.184 46 L HN 0.980 nan 8.230 nan 0.000 0.429 47 I N 0.782 121.466 120.570 0.191 0.000 4.035 47 I HA 0.205 4.376 4.170 0.001 0.000 0.321 47 I C 0.643 176.852 176.117 0.152 0.000 1.289 47 I CA -0.017 61.364 61.300 0.135 0.000 1.236 47 I CB 0.608 38.682 38.000 0.124 0.000 1.076 47 I HN 0.547 nan 8.210 nan 0.000 0.418 48 S N 0.583 116.434 115.700 0.251 0.000 2.800 48 S HA 0.216 4.687 4.470 0.001 0.000 0.293 48 S C 0.129 174.965 174.600 0.393 0.000 1.209 48 S CA 0.077 58.457 58.200 0.300 0.000 0.884 48 S CB 0.787 64.173 63.200 0.309 0.000 1.244 48 S HN 0.270 nan 8.310 nan 0.000 0.540 49 D N 0.363 120.991 120.400 0.380 0.000 2.310 49 D HA -0.108 4.533 4.640 0.001 0.000 0.212 49 D C 1.182 177.544 176.300 0.103 0.000 0.965 49 D CA 1.034 55.160 54.000 0.209 0.000 0.879 49 D CB -0.317 40.414 40.800 -0.115 0.000 0.921 49 D HN 0.723 nan 8.370 nan 0.000 0.510 50 R N -1.728 118.829 120.500 0.094 0.000 2.590 50 R HA 0.252 4.593 4.340 0.001 0.000 0.410 50 R C -1.064 175.080 176.300 -0.259 0.000 1.010 50 R CA -0.717 55.320 56.100 -0.105 0.000 1.155 50 R CB -0.585 29.580 30.300 -0.225 0.000 1.455 50 R HN -0.005 nan 8.270 nan 0.000 0.567 51 W N 0.951 122.315 121.300 0.107 0.000 2.739 51 W HA 0.535 5.196 4.660 0.001 0.000 0.331 51 W C -0.752 175.837 176.519 0.116 0.000 1.049 51 W CA -0.798 56.608 57.345 0.102 0.000 1.234 51 W CB 2.265 31.770 29.460 0.075 0.000 1.404 51 W HN -0.286 nan 8.180 nan 0.000 0.477 52 V N 4.706 124.862 119.914 0.403 0.000 2.555 52 V HA 0.438 4.558 4.120 0.001 0.000 0.302 52 V C -0.836 175.442 176.094 0.306 0.000 1.038 52 V CA -1.061 61.418 62.300 0.299 0.000 0.887 52 V CB 1.554 33.507 31.823 0.217 0.000 0.991 52 V HN 0.326 nan 8.190 nan 0.000 0.434 53 L N 4.193 125.568 121.223 0.253 0.000 2.295 53 L HA 0.852 5.192 4.340 0.001 0.000 0.285 53 L C 0.012 177.003 176.870 0.202 0.000 1.035 53 L CA 0.959 55.939 54.840 0.233 0.000 0.806 53 L CB 1.734 43.917 42.059 0.207 0.000 1.214 53 L HN 0.877 nan 8.230 nan 0.000 0.426 54 T N 2.799 117.464 114.554 0.186 0.000 2.681 54 T HA 0.803 5.153 4.350 0.001 0.000 0.296 54 T C -1.368 173.378 174.700 0.077 0.000 1.157 54 T CA -0.073 62.101 62.100 0.124 0.000 1.025 54 T CB 1.236 70.159 68.868 0.091 0.000 1.441 54 T HN 0.815 nan 8.240 nan 0.000 0.504 55 A N 0.754 123.565 122.820 -0.014 0.000 2.328 55 A HA 0.695 5.015 4.320 0.001 0.000 0.284 55 A C 1.496 178.946 177.584 -0.223 0.000 1.160 55 A CA 0.265 52.242 52.037 -0.099 0.000 0.818 55 A CB 0.219 19.118 19.000 -0.168 0.000 1.087 55 A HN 1.186 nan 8.150 nan 0.000 0.504 56 A N 1.569 124.219 122.820 -0.283 0.000 1.978 56 A HA -0.194 4.126 4.320 0.001 0.000 0.220 56 A C 1.799 179.127 177.584 -0.427 0.000 1.170 56 A CA 1.883 53.632 52.037 -0.481 0.000 0.636 56 A CB -0.987 17.393 19.000 -1.033 0.000 0.810 56 A HN 1.100 nan 8.150 nan 0.000 0.448 57 H N -1.795 117.124 119.070 -0.252 0.000 2.521 57 H HA -0.070 4.486 4.556 0.001 0.000 0.286 57 H C 1.822 177.146 175.328 -0.007 0.000 1.034 57 H CA 1.321 57.369 56.048 -0.001 0.000 1.278 57 H CB -0.888 28.954 29.762 0.134 0.000 1.386 57 H HN 0.421 nan 8.280 nan 0.000 0.567 58 c N 1.255 119.553 118.600 -0.504 0.000 2.419 58 c HA 0.084 4.655 4.570 0.001 0.000 0.281 58 c C 1.590 175.617 174.090 -0.106 0.000 1.336 58 c CA 0.120 56.294 56.329 -0.257 0.000 1.770 58 c CB -0.922 41.443 42.510 -0.241 0.000 1.929 58 c HN 0.348 nan 8.230 nan 0.000 0.509 59 L N -0.064 121.103 121.223 -0.094 0.000 2.331 59 L HA 0.444 4.784 4.340 0.001 0.000 0.268 59 L C 0.761 177.609 176.870 -0.038 0.000 1.015 59 L CA -0.246 54.563 54.840 -0.052 0.000 0.807 59 L CB 0.953 42.988 42.059 -0.041 0.000 1.293 59 L HN 0.105 nan 8.230 nan 0.000 0.451 60 T N -3.657 110.876 114.554 -0.036 0.000 2.910 60 T HA 0.270 4.620 4.350 0.001 0.000 0.279 60 T C 0.761 175.441 174.700 -0.034 0.000 0.989 60 T CA -0.622 61.457 62.100 -0.035 0.000 0.968 60 T CB 1.307 70.154 68.868 -0.036 0.000 1.135 60 T HN 0.537 nan 8.240 nan 0.000 0.562 61 E N 0.616 120.793 120.200 -0.040 0.000 2.070 61 E HA -0.155 4.195 4.350 0.001 0.000 0.197 61 E C 1.856 178.439 176.600 -0.028 0.000 1.004 61 E CA 1.880 58.258 56.400 -0.037 0.000 0.805 61 E CB -0.548 29.122 29.700 -0.051 0.000 0.744 61 E HN 0.738 nan 8.360 nan 0.000 0.451 62 N N 0.270 118.951 118.700 -0.031 0.000 2.571 62 N HA -0.075 4.665 4.740 0.001 0.000 0.189 62 N C 0.258 175.753 175.510 -0.024 0.000 1.154 62 N CA 0.511 53.545 53.050 -0.026 0.000 0.907 62 N CB 0.215 38.686 38.487 -0.027 0.000 0.977 62 N HN 0.127 nan 8.380 nan 0.000 0.449 63 D N -0.013 120.371 120.400 -0.028 0.000 2.347 63 D HA 0.084 4.724 4.640 0.001 0.000 0.213 63 D C -0.072 176.211 176.300 -0.029 0.000 0.985 63 D CA 0.637 54.617 54.000 -0.033 0.000 0.879 63 D CB 0.394 41.170 40.800 -0.040 0.000 0.919 63 D HN 0.216 nan 8.370 nan 0.000 0.526 64 L N 0.359 121.575 121.223 -0.011 0.000 2.381 64 L HA 0.475 4.815 4.340 0.001 0.000 0.268 64 L C -0.582 176.313 176.870 0.042 0.000 0.997 64 L CA -0.781 54.065 54.840 0.010 0.000 0.818 64 L CB 2.458 44.524 42.059 0.012 0.000 1.310 64 L HN -0.290 nan 8.230 nan 0.000 0.416 65 L N 2.290 123.569 121.223 0.094 0.000 2.342 65 L HA 0.596 4.936 4.340 0.001 0.000 0.271 65 L C -0.595 176.346 176.870 0.118 0.000 1.008 65 L CA -0.977 53.929 54.840 0.109 0.000 0.818 65 L CB 2.477 44.624 42.059 0.147 0.000 1.296 65 L HN 0.237 nan 8.230 nan 0.000 0.427 66 V N 3.173 123.136 119.914 0.080 0.000 2.407 66 V HA 0.393 4.513 4.120 0.001 0.000 0.278 66 V C -0.112 176.016 176.094 0.057 0.000 1.037 66 V CA -0.406 61.945 62.300 0.084 0.000 0.900 66 V CB 1.422 33.294 31.823 0.080 0.000 0.983 66 V HN 0.664 nan 8.190 nan 0.000 0.459 67 R N 6.180 126.703 120.500 0.037 0.000 2.343 67 R HA 0.666 5.006 4.340 0.001 0.000 0.320 67 R C -1.040 175.282 176.300 0.036 0.000 0.956 67 R CA -0.440 55.652 56.100 -0.013 0.000 0.836 67 R CB 1.692 31.902 30.300 -0.150 0.000 1.151 67 R HN 0.584 nan 8.270 nan 0.000 0.450 68 I N 0.708 121.313 120.570 0.059 0.000 2.493 68 I HA 0.468 4.639 4.170 0.001 0.000 0.298 68 I C 0.995 177.169 176.117 0.094 0.000 0.998 68 I CA -0.575 60.790 61.300 0.107 0.000 1.137 68 I CB 2.040 40.116 38.000 0.126 0.000 1.310 68 I HN 0.909 nan 8.210 nan 0.000 0.445 69 G N 3.577 112.451 108.800 0.123 0.000 2.176 69 G HA2 -0.194 3.766 3.960 0.001 0.000 0.232 69 G HA3 -0.194 3.766 3.960 0.001 0.000 0.232 69 G C 0.096 175.042 174.900 0.077 0.000 0.986 69 G CA -0.499 44.670 45.100 0.115 0.000 0.643 69 G HN 0.586 nan 8.290 nan 0.000 0.522 70 K N -0.855 119.624 120.400 0.133 0.000 2.154 70 K HA 0.606 4.926 4.320 0.001 0.000 0.264 70 K C 0.706 177.532 176.600 0.377 0.000 1.008 70 K CA -0.247 56.134 56.287 0.156 0.000 0.937 70 K CB 1.279 33.790 32.500 0.018 0.000 1.002 70 K HN 0.312 nan 8.250 nan 0.000 0.469 71 H N -0.206 118.969 119.070 0.175 0.000 2.027 71 H HA 0.114 4.670 4.556 0.001 0.000 0.209 71 H C 0.068 175.603 175.328 0.344 0.000 0.903 71 H CA 0.240 56.422 56.048 0.224 0.000 1.078 71 H CB 0.220 30.004 29.762 0.037 0.000 1.248 71 H HN 0.481 nan 8.280 nan 0.000 0.432 72 S N 1.116 116.857 115.700 0.069 0.000 2.546 72 S HA 0.004 4.474 4.470 0.001 0.000 0.290 72 S C 1.536 176.066 174.600 -0.117 0.000 1.290 72 S CA 0.076 58.266 58.200 -0.015 0.000 1.069 72 S CB 0.427 63.607 63.200 -0.033 0.000 0.846 72 S HN 0.538 nan 8.310 nan 0.000 0.495 73 R N 2.358 122.780 120.500 -0.130 0.000 2.073 73 R HA -0.101 4.240 4.340 0.001 0.000 0.234 73 R C 2.067 178.167 176.300 -0.333 0.000 1.134 73 R CA 2.270 58.105 56.100 -0.441 0.000 0.952 73 R CB -0.644 29.591 30.300 -0.109 0.000 0.850 73 R HN 0.853 nan 8.270 nan 0.000 0.433 74 T N -2.299 112.161 114.554 -0.157 0.000 3.015 74 T HA 0.129 4.480 4.350 0.001 0.000 0.250 74 T C 1.000 175.646 174.700 -0.091 0.000 1.057 74 T CA -0.412 61.627 62.100 -0.101 0.000 1.066 74 T CB -0.034 68.815 68.868 -0.032 0.000 0.959 74 T HN 0.089 nan 8.240 nan 0.000 0.488 75 R N 0.547 120.991 120.500 -0.093 0.000 2.590 75 R HA 0.176 4.516 4.340 0.001 0.000 0.274 75 R C 0.175 176.426 176.300 -0.081 0.000 1.061 75 R CA -0.411 55.649 56.100 -0.067 0.000 1.081 75 R CB 0.186 30.442 30.300 -0.072 0.000 0.984 75 R HN 0.384 nan 8.270 nan 0.000 0.448 76 Y N 3.449 123.671 120.300 -0.131 0.000 2.804 76 Y HA 0.063 4.614 4.550 0.001 0.000 0.480 76 Y C 1.527 177.360 175.900 -0.113 0.000 1.449 76 Y CA 0.491 58.506 58.100 -0.142 0.000 2.066 76 Y CB 0.303 38.693 38.460 -0.117 0.000 1.795 76 Y HN 0.710 nan 8.280 nan 0.000 0.662 77 R N -1.022 119.098 120.500 -0.634 0.000 3.350 77 R HA 0.250 4.590 4.340 0.001 0.000 0.148 77 R C 0.121 176.270 176.300 -0.251 0.000 0.732 77 R CA 0.452 56.260 56.100 -0.486 0.000 1.152 77 R CB -0.067 30.146 30.300 -0.146 0.000 1.613 77 R HN 0.714 nan 8.270 nan 0.000 0.529 78 N N 0.169 118.761 118.700 -0.179 0.000 2.321 78 N HA 0.281 5.022 4.740 0.001 0.000 0.242 78 N C 0.341 175.789 175.510 -0.102 0.000 1.141 78 N CA -0.059 52.930 53.050 -0.101 0.000 0.864 78 N CB 0.901 39.362 38.487 -0.043 0.000 1.100 78 N HN 0.211 nan 8.380 nan 0.000 0.510 79 I N -0.211 120.248 120.570 -0.185 0.000 3.650 79 I HA 0.015 4.185 4.170 0.001 0.000 0.261 79 I C 0.788 176.833 176.117 -0.121 0.000 1.154 79 I CA -0.057 61.123 61.300 -0.200 0.000 1.418 79 I CB 0.269 38.026 38.000 -0.404 0.000 1.539 79 I HN 0.169 nan 8.210 nan 0.000 0.449 80 E N 3.271 123.359 120.200 -0.187 0.000 2.390 80 E HA 0.261 4.612 4.350 0.001 0.000 0.261 80 E C -0.769 175.805 176.600 -0.043 0.000 1.076 80 E CA -0.327 56.008 56.400 -0.107 0.000 0.905 80 E CB 0.928 30.531 29.700 -0.162 0.000 0.984 80 E HN 0.126 nan 8.360 nan 0.000 0.427 81 K N 2.247 122.656 120.400 0.016 0.000 2.316 81 K HA 0.462 4.782 4.320 0.001 0.000 0.251 81 K C -0.680 175.947 176.600 0.044 0.000 0.934 81 K CA -0.710 55.604 56.287 0.045 0.000 0.802 81 K CB 1.709 34.245 32.500 0.060 0.000 1.171 81 K HN 0.489 nan 8.250 nan 0.000 0.426 82 I N 1.640 122.242 120.570 0.053 0.000 2.377 82 I HA 0.292 4.463 4.170 0.001 0.000 0.293 82 I C -0.291 175.844 176.117 0.030 0.000 0.987 82 I CA -0.494 60.828 61.300 0.037 0.000 1.185 82 I CB 1.934 39.954 38.000 0.033 0.000 1.341 82 I HN 0.503 nan 8.210 nan 0.000 0.455 83 S N 6.062 121.780 115.700 0.029 0.000 2.599 83 S HA 0.666 5.136 4.470 0.001 0.000 0.294 83 S C -0.526 174.083 174.600 0.015 0.000 1.094 83 S CA -0.865 57.346 58.200 0.018 0.000 0.931 83 S CB 2.375 65.585 63.200 0.018 0.000 1.093 83 S HN 0.462 nan 8.310 nan 0.000 0.488 84 M N 1.790 121.388 119.600 -0.003 0.000 2.537 84 M HA 0.493 4.973 4.480 0.001 0.000 0.324 84 M C -1.232 175.053 176.300 -0.026 0.000 1.187 84 M CA -0.610 54.684 55.300 -0.010 0.000 0.993 84 M CB 1.063 33.652 32.600 -0.019 0.000 1.666 84 M HN 0.400 nan 8.290 nan 0.000 0.461 85 L N 1.473 122.681 121.223 -0.026 0.000 2.276 85 L HA 0.259 4.599 4.340 0.001 0.000 0.286 85 L C 1.141 177.972 176.870 -0.065 0.000 1.061 85 L CA -0.146 54.667 54.840 -0.044 0.000 0.807 85 L CB 0.920 42.962 42.059 -0.027 0.000 1.177 85 L HN 0.846 nan 8.230 nan 0.000 0.429 86 E N 2.208 122.350 120.200 -0.096 0.000 2.051 86 E HA -0.068 4.283 4.350 0.001 0.000 0.189 86 E C 0.061 176.599 176.600 -0.102 0.000 0.979 86 E CA 0.970 57.309 56.400 -0.102 0.000 0.803 86 E CB 0.569 30.191 29.700 -0.131 0.000 0.761 86 E HN 0.411 nan 8.360 nan 0.000 0.451 87 K N 0.067 120.398 120.400 -0.115 0.000 2.557 87 K HA 0.366 4.686 4.320 0.001 0.000 0.257 87 K C -1.652 174.826 176.600 -0.204 0.000 0.933 87 K CA -0.250 55.929 56.287 -0.180 0.000 0.820 87 K CB 1.344 33.737 32.500 -0.179 0.000 1.330 87 K HN -0.048 nan 8.250 nan 0.000 0.432 88 I N 4.492 124.904 120.570 -0.263 0.000 2.385 88 I HA 0.347 4.517 4.170 0.001 0.000 0.294 88 I C -0.770 175.121 176.117 -0.377 0.000 0.988 88 I CA -0.891 60.311 61.300 -0.164 0.000 1.265 88 I CB 0.903 38.867 38.000 -0.059 0.000 1.388 88 I HN 0.546 nan 8.210 nan 0.000 0.480 89 Y N 6.109 126.570 120.300 0.268 0.000 2.338 89 Y HA 0.476 5.027 4.550 0.000 0.000 0.328 89 Y C 0.118 176.275 175.900 0.428 0.000 0.965 89 Y CA -0.699 57.609 58.100 0.348 0.000 1.208 89 Y CB 1.199 39.900 38.460 0.402 0.000 1.132 89 Y HN 0.267 nan 8.280 nan 0.000 0.469 90 I N 2.950 123.761 120.570 0.402 0.000 2.499 90 I HA 0.135 4.305 4.170 0.001 0.000 0.296 90 I C 0.596 176.773 176.117 0.099 0.000 0.992 90 I CA -0.814 60.627 61.300 0.234 0.000 1.297 90 I CB 0.960 39.050 38.000 0.148 0.000 1.410 90 I HN 0.623 nan 8.210 nan 0.000 0.507 91 H N 7.971 126.763 119.070 -0.464 0.000 3.034 91 H HA 0.033 4.589 4.556 0.001 0.000 0.324 91 H C -1.588 173.597 175.328 -0.239 0.000 1.015 91 H CA -0.875 54.656 56.048 -0.863 0.000 1.429 91 H CB 1.332 30.518 29.762 -0.960 0.000 1.429 91 H HN 0.333 nan 8.280 nan 0.000 0.585 92 P HA -0.103 nan 4.420 nan 0.000 0.222 92 P C 0.406 177.789 177.300 0.138 0.000 1.147 92 P CA 1.207 64.325 63.100 0.029 0.000 0.790 92 P CB 0.249 31.946 31.700 -0.005 0.000 0.780 93 R N -1.404 119.279 120.500 0.305 0.000 2.515 93 R HA 0.120 4.460 4.340 0.001 0.000 0.294 93 R C 0.228 176.591 176.300 0.104 0.000 1.021 93 R CA -0.734 55.472 56.100 0.177 0.000 1.081 93 R CB -0.611 29.766 30.300 0.127 0.000 1.263 93 R HN 0.109 nan 8.270 nan 0.000 0.557 94 Y N 2.639 122.963 120.300 0.040 0.000 2.852 94 Y HA -0.119 4.431 4.550 0.001 0.000 0.343 94 Y C 0.065 175.967 175.900 0.004 0.000 1.280 94 Y CA -0.494 57.611 58.100 0.009 0.000 1.604 94 Y CB -0.078 38.440 38.460 0.098 0.000 1.216 94 Y HN -0.038 nan 8.280 nan 0.000 0.541 95 N N 8.688 127.226 118.700 -0.270 0.000 2.918 95 N HA 0.022 4.762 4.740 0.001 0.000 0.247 95 N C -0.268 174.893 175.510 -0.582 0.000 1.117 95 N CA -0.630 52.138 53.050 -0.470 0.000 1.005 95 N CB -0.297 38.019 38.487 -0.285 0.000 1.297 95 N HN 0.762 nan 8.380 nan 0.000 0.513 96 W N 3.497 124.310 121.300 -0.813 0.000 2.423 96 W HA 0.199 4.860 4.660 0.001 0.000 0.447 96 W C 0.815 177.150 176.519 -0.306 0.000 0.711 96 W CA -0.658 56.334 57.345 -0.587 0.000 2.283 96 W CB -0.757 28.350 29.460 -0.588 0.000 0.914 96 W HN 0.493 nan 8.180 nan 0.000 0.641 97 E N 3.048 123.054 120.200 -0.324 0.000 2.360 97 E HA -0.368 3.983 4.350 0.001 0.000 0.251 97 E C 1.199 177.637 176.600 -0.270 0.000 1.042 97 E CA 3.187 59.437 56.400 -0.250 0.000 1.063 97 E CB -0.283 29.277 29.700 -0.233 0.000 0.970 97 E HN 0.448 nan 8.360 nan 0.000 0.513 98 N N -0.572 117.960 118.700 -0.280 0.000 2.197 98 N HA 0.077 4.818 4.740 0.001 0.000 0.228 98 N C 0.238 175.518 175.510 -0.384 0.000 1.212 98 N CA 0.183 53.003 53.050 -0.382 0.000 0.883 98 N CB 0.121 38.430 38.487 -0.297 0.000 1.107 98 N HN 0.400 nan 8.380 nan 0.000 0.519 99 L N -0.321 120.779 121.223 -0.206 0.000 3.865 99 L HA -0.235 4.105 4.340 0.001 0.000 0.408 99 L C -0.614 176.345 176.870 0.148 0.000 1.209 99 L CA 0.551 55.415 54.840 0.039 0.000 0.940 99 L CB -1.829 40.270 42.059 0.067 0.000 1.971 99 L HN 0.219 nan 8.230 nan 0.000 0.899 100 D N 1.298 121.724 120.400 0.043 0.000 2.424 100 D HA 0.263 4.903 4.640 0.001 0.000 0.244 100 D C 0.916 177.257 176.300 0.069 0.000 1.134 100 D CA 0.292 54.325 54.000 0.055 0.000 0.881 100 D CB 0.456 41.240 40.800 -0.026 0.000 1.191 100 D HN 0.198 nan 8.370 nan 0.000 0.445 101 R N 1.753 122.261 120.500 0.013 0.000 3.423 101 R HA -0.208 4.133 4.340 0.001 0.000 0.271 101 R C -0.782 175.534 176.300 0.027 0.000 1.093 101 R CA 0.420 56.449 56.100 -0.119 0.000 0.730 101 R CB -1.745 28.268 30.300 -0.478 0.000 1.190 101 R HN 0.449 nan 8.270 nan 0.000 0.437 102 D N 1.383 121.859 120.400 0.127 0.000 2.545 102 D HA 0.335 4.975 4.640 0.001 0.000 0.227 102 D C -0.192 176.109 176.300 0.002 0.000 1.150 102 D CA 0.245 54.299 54.000 0.089 0.000 1.046 102 D CB 0.124 41.087 40.800 0.270 0.000 1.098 102 D HN 0.380 nan 8.370 nan 0.000 0.502 103 I N 1.034 121.545 120.570 -0.098 0.000 2.775 103 I HA 0.655 4.825 4.170 0.001 0.000 0.295 103 I C -1.877 174.244 176.117 0.007 0.000 1.287 103 I CA -0.592 60.715 61.300 0.012 0.000 1.029 103 I CB 1.718 39.782 38.000 0.106 0.000 1.282 103 I HN 0.259 nan 8.210 nan 0.000 0.426 104 A N 7.136 130.068 122.820 0.187 0.000 2.574 104 A HA 0.779 5.100 4.320 0.001 0.000 0.297 104 A C -2.083 175.758 177.584 0.427 0.000 1.062 104 A CA -0.490 51.745 52.037 0.330 0.000 0.686 104 A CB 1.632 20.723 19.000 0.152 0.000 1.285 104 A HN 0.621 nan 8.150 nan 0.000 0.403 105 L N 1.620 123.184 121.223 0.568 0.000 2.325 105 L HA 0.678 5.018 4.340 0.001 0.000 0.278 105 L C -0.330 176.874 176.870 0.556 0.000 1.023 105 L CA -0.258 54.883 54.840 0.502 0.000 0.811 105 L CB 1.830 44.117 42.059 0.380 0.000 1.249 105 L HN 0.759 nan 8.230 nan 0.000 0.431 106 M N 3.461 123.359 119.600 0.495 0.000 2.253 106 M HA 0.383 4.863 4.480 0.001 0.000 0.314 106 M C -0.671 175.749 176.300 0.200 0.000 1.019 106 M CA -0.443 55.053 55.300 0.327 0.000 0.932 106 M CB 2.131 34.843 32.600 0.186 0.000 1.606 106 M HN 0.339 nan 8.290 nan 0.000 0.430 107 K N 3.936 124.289 120.400 -0.078 0.000 2.248 107 K HA 0.529 4.850 4.320 0.001 0.000 0.281 107 K C -1.102 175.292 176.600 -0.344 0.000 1.054 107 K CA -0.372 55.529 56.287 -0.643 0.000 0.903 107 K CB 0.792 32.839 32.500 -0.755 0.000 1.077 107 K HN 0.699 nan 8.250 nan 0.000 0.474 108 L N 4.388 125.404 121.223 -0.344 0.000 2.395 108 L HA 0.151 4.491 4.340 0.001 0.000 0.269 108 L C 1.619 178.387 176.870 -0.169 0.000 1.133 108 L CA -0.206 54.529 54.840 -0.175 0.000 0.812 108 L CB 0.815 42.807 42.059 -0.110 0.000 1.125 108 L HN 0.728 nan 8.230 nan 0.000 0.452 109 K N 1.081 121.417 120.400 -0.107 0.000 2.103 109 K HA -0.076 4.244 4.320 0.001 0.000 0.207 109 K C -0.059 176.489 176.600 -0.088 0.000 1.048 109 K CA 1.509 57.740 56.287 -0.094 0.000 0.930 109 K CB 0.211 32.673 32.500 -0.063 0.000 0.716 109 K HN 0.483 nan 8.250 nan 0.000 0.444 110 K N 0.003 120.358 120.400 -0.075 0.000 2.469 110 K HA 0.319 4.639 4.320 0.001 0.000 0.254 110 K C -2.783 173.778 176.600 -0.064 0.000 0.939 110 K CA -2.121 54.127 56.287 -0.065 0.000 0.812 110 K CB 2.035 34.508 32.500 -0.045 0.000 1.301 110 K HN -0.239 nan 8.250 nan 0.000 0.433 111 P HA -0.037 nan 4.420 nan 0.000 0.268 111 P C -0.667 176.599 177.300 -0.058 0.000 1.205 111 P CA -0.567 62.492 63.100 -0.068 0.000 0.771 111 P CB 0.447 32.095 31.700 -0.088 0.000 0.858 112 V N -0.113 119.782 119.914 -0.031 0.000 2.686 112 V HA 0.705 4.826 4.120 0.001 0.000 0.295 112 V C 0.154 176.176 176.094 -0.118 0.000 1.057 112 V CA -1.122 61.175 62.300 -0.005 0.000 1.012 112 V CB 0.698 32.587 31.823 0.111 0.000 1.006 112 V HN 0.606 nan 8.190 nan 0.000 0.477 113 A N 3.626 126.411 122.820 -0.059 0.000 2.327 113 A HA 0.753 5.073 4.320 0.001 0.000 0.283 113 A C -0.335 177.300 177.584 0.085 0.000 1.127 113 A CA -0.443 51.526 52.037 -0.114 0.000 0.810 113 A CB 0.007 18.981 19.000 -0.043 0.000 1.066 113 A HN 0.672 nan 8.150 nan 0.000 0.492 114 F N 1.343 121.330 119.950 0.061 0.000 2.406 114 F HA 0.550 5.078 4.527 0.001 0.000 0.327 114 F C 1.298 177.140 175.800 0.070 0.000 1.153 114 F CA -0.138 57.914 58.000 0.086 0.000 1.218 114 F CB 0.907 39.984 39.000 0.129 0.000 1.215 114 F HN 0.771 nan 8.300 nan 0.000 0.570 115 S N -0.722 115.146 115.700 0.281 0.000 2.757 115 S HA 0.323 4.793 4.470 0.001 0.000 0.285 115 S C 0.022 174.583 174.600 -0.065 0.000 1.196 115 S CA -0.750 57.507 58.200 0.095 0.000 0.856 115 S CB 1.130 64.400 63.200 0.115 0.000 1.212 115 S HN 0.342 nan 8.310 nan 0.000 0.516 116 D N 0.026 120.240 120.400 -0.310 0.000 2.263 116 D HA 0.023 4.663 4.640 0.001 0.000 0.208 116 D C 0.705 176.612 176.300 -0.655 0.000 0.971 116 D CA 1.529 55.181 54.000 -0.580 0.000 0.867 116 D CB -0.298 39.946 40.800 -0.926 0.000 0.929 116 D HN 0.591 nan 8.370 nan 0.000 0.492 117 Y N -0.668 119.614 120.300 -0.030 0.000 2.444 117 Y HA 0.364 4.914 4.550 0.001 0.000 0.249 117 Y C 0.681 176.557 175.900 -0.040 0.000 1.134 117 Y CA -0.222 57.844 58.100 -0.056 0.000 1.261 117 Y CB 0.803 39.240 38.460 -0.039 0.000 1.143 117 Y HN -0.187 nan 8.280 nan 0.000 0.523 118 I N 0.482 121.109 120.570 0.095 0.000 2.497 118 I HA 0.328 4.498 4.170 0.001 0.000 0.284 118 I C -1.380 174.777 176.117 0.067 0.000 1.060 118 I CA -0.494 60.879 61.300 0.122 0.000 1.071 118 I CB 1.527 39.662 38.000 0.226 0.000 1.216 118 I HN 0.012 nan 8.210 nan 0.000 0.442 119 H N 7.121 126.068 119.070 -0.205 0.000 3.129 119 H HA 0.391 4.947 4.556 0.001 0.000 0.342 119 H C -2.952 172.266 175.328 -0.183 0.000 1.092 119 H CA -0.884 54.912 56.048 -0.420 0.000 1.310 119 H CB 3.090 32.716 29.762 -0.227 0.000 1.932 119 H HN 0.208 nan 8.280 nan 0.000 0.507 120 P HA 0.128 nan 4.420 nan 0.000 0.277 120 P C -0.486 176.809 177.300 -0.008 0.000 1.240 120 P CA -0.347 62.633 63.100 -0.199 0.000 0.798 120 P CB 1.860 33.398 31.700 -0.270 0.000 0.979 121 V N 2.621 122.520 119.914 -0.025 0.000 2.904 121 V HA 0.198 4.318 4.120 0.001 0.000 0.305 121 V C 0.040 175.965 176.094 -0.283 0.000 1.067 121 V CA -0.342 61.704 62.300 -0.424 0.000 1.044 121 V CB 1.102 32.378 31.823 -0.911 0.000 1.050 121 V HN 0.703 nan 8.190 nan 0.000 0.475 122 C N 5.268 124.343 119.300 -0.376 0.000 2.459 122 C HA 0.497 4.957 4.460 0.001 0.000 0.374 122 C C 0.185 175.126 174.990 -0.081 0.000 1.241 122 C CA -0.851 57.998 59.018 -0.282 0.000 2.352 122 C CB -0.030 27.316 27.740 -0.657 0.000 2.490 122 C HN 0.708 nan 8.230 nan 0.000 0.583 123 L N 4.566 125.836 121.223 0.078 0.000 2.325 123 L HA 0.430 4.770 4.340 0.001 0.000 0.279 123 L C -1.828 175.255 176.870 0.356 0.000 1.054 123 L CA -1.354 53.611 54.840 0.207 0.000 0.804 123 L CB 0.976 43.127 42.059 0.153 0.000 1.200 123 L HN 0.475 nan 8.230 nan 0.000 0.436 124 P HA 0.113 nan 4.420 nan 0.000 0.275 124 P C -1.499 175.881 177.300 0.133 0.000 1.228 124 P CA -0.467 62.717 63.100 0.140 0.000 0.786 124 P CB 0.942 32.666 31.700 0.039 0.000 0.927 125 D N 0.195 120.543 120.400 -0.086 0.000 2.432 125 D HA 0.197 4.837 4.640 0.001 0.000 0.258 125 D C 1.510 177.442 176.300 -0.614 0.000 1.146 125 D CA -0.893 53.026 54.000 -0.134 0.000 1.015 125 D CB 0.896 41.653 40.800 -0.073 0.000 1.107 125 D HN 0.206 nan 8.370 nan 0.000 0.529 126 R N -0.212 119.905 120.500 -0.638 0.000 2.096 126 R HA -0.258 4.082 4.340 0.001 0.000 0.240 126 R C 1.587 177.572 176.300 -0.524 0.000 1.139 126 R CA 1.777 57.362 56.100 -0.859 0.000 0.952 126 R CB -0.199 29.929 30.300 -0.287 0.000 0.854 126 R HN 0.656 nan 8.270 nan 0.000 0.436 127 E N 0.001 120.007 120.200 -0.323 0.000 2.152 127 E HA -0.036 4.314 4.350 0.001 0.000 0.192 127 E C -0.242 176.193 176.600 -0.276 0.000 0.983 127 E CA 0.851 57.105 56.400 -0.243 0.000 0.818 127 E CB 0.070 29.675 29.700 -0.160 0.000 0.758 127 E HN 0.190 nan 8.360 nan 0.000 0.467 128 T N 1.627 115.968 114.554 -0.355 0.000 2.784 128 T HA 0.121 4.472 4.350 0.001 0.000 0.291 128 T C 0.378 174.858 174.700 -0.367 0.000 0.942 128 T CA 0.168 62.020 62.100 -0.413 0.000 1.161 128 T CB 0.664 69.127 68.868 -0.676 0.000 0.885 128 T HN 0.158 nan 8.240 nan 0.000 0.534 129 L N 2.613 123.785 121.223 -0.085 0.000 2.208 129 L HA -0.129 4.212 4.340 0.001 0.000 0.478 129 L C 0.711 177.527 176.870 -0.090 0.000 0.724 129 L CA 0.891 55.746 54.840 0.026 0.000 2.975 129 L CB -1.150 40.889 42.059 -0.035 0.000 0.837 129 L HN 0.656 nan 8.230 nan 0.000 0.703 130 L N 1.935 123.031 121.223 -0.210 0.000 2.384 130 L HA 0.171 4.511 4.340 0.001 0.000 0.258 130 L C 0.335 176.989 176.870 -0.361 0.000 1.266 130 L CA 0.517 55.169 54.840 -0.315 0.000 1.162 130 L CB -0.194 41.661 42.059 -0.340 0.000 1.375 130 L HN 0.273 nan 8.230 nan 0.000 0.420 131 Q N 1.568 121.076 119.800 -0.487 0.000 2.347 131 Q HA 0.514 4.854 4.340 0.001 0.000 0.271 131 Q C -0.319 175.391 176.000 -0.484 0.000 1.064 131 Q CA -0.840 54.599 55.803 -0.607 0.000 0.800 131 Q CB 2.707 30.803 28.738 -1.070 0.000 1.304 131 Q HN 0.543 nan 8.270 nan 0.000 0.438 132 A N 0.788 123.419 122.820 -0.316 0.000 2.567 132 A HA 0.393 4.713 4.320 0.001 0.000 0.240 132 A C 1.220 178.729 177.584 -0.125 0.000 1.053 132 A CA 1.331 53.252 52.037 -0.194 0.000 0.755 132 A CB -0.586 18.326 19.000 -0.146 0.000 0.978 132 A HN 1.082 nan 8.150 nan 0.000 0.507 133 G N 0.701 109.477 108.800 -0.040 0.000 2.268 133 G HA2 -0.228 3.732 3.960 0.001 0.000 0.240 133 G HA3 -0.228 3.732 3.960 0.001 0.000 0.240 133 G C 0.100 175.136 174.900 0.226 0.000 1.010 133 G CA 0.377 45.520 45.100 0.072 0.000 0.618 133 G HN 0.799 nan 8.290 nan 0.000 0.516 134 Y N 1.972 122.231 120.300 -0.067 0.000 2.359 134 Y HA 0.536 5.087 4.550 0.001 0.000 0.330 134 Y C 1.160 177.037 175.900 -0.039 0.000 1.143 134 Y CA -0.895 57.170 58.100 -0.059 0.000 1.318 134 Y CB 0.625 39.039 38.460 -0.078 0.000 1.234 134 Y HN 0.113 nan 8.280 nan 0.000 0.522 135 K N 1.896 122.350 120.400 0.091 0.000 2.172 135 K HA 0.594 4.914 4.320 0.001 0.000 0.276 135 K C 0.414 177.007 176.600 -0.011 0.000 1.013 135 K CA -0.413 55.899 56.287 0.042 0.000 0.913 135 K CB 1.239 33.747 32.500 0.014 0.000 1.055 135 K HN 0.878 nan 8.250 nan 0.000 0.461 136 G N 1.346 110.089 108.800 -0.093 0.000 3.108 136 G HA2 0.545 4.505 3.960 0.001 0.000 0.268 136 G HA3 0.545 4.505 3.960 0.001 0.000 0.268 136 G C -1.314 173.255 174.900 -0.551 0.000 1.361 136 G CA -0.617 44.153 45.100 -0.551 0.000 1.047 136 G HN 0.527 nan 8.290 nan 0.000 0.540 137 R N -0.754 119.345 120.500 -0.669 0.000 2.574 137 R HA 0.589 4.929 4.340 0.001 0.000 0.288 137 R C -1.729 174.426 176.300 -0.242 0.000 1.004 137 R CA -0.420 55.522 56.100 -0.265 0.000 0.895 137 R CB 2.149 32.424 30.300 -0.041 0.000 1.191 137 R HN 0.355 nan 8.270 nan 0.000 0.444 138 V N 2.842 122.725 119.914 -0.052 0.000 2.628 138 V HA 0.568 4.689 4.120 0.001 0.000 0.306 138 V C -0.155 175.964 176.094 0.042 0.000 1.045 138 V CA -0.691 61.658 62.300 0.083 0.000 0.905 138 V CB 1.886 33.859 31.823 0.251 0.000 0.997 138 V HN 0.974 nan 8.190 nan 0.000 0.436 139 T N 0.282 114.853 114.554 0.028 0.000 2.900 139 T HA 0.955 5.306 4.350 0.001 0.000 0.295 139 T C -0.184 174.440 174.700 -0.127 0.000 1.044 139 T CA -0.298 61.750 62.100 -0.086 0.000 0.995 139 T CB 2.065 70.838 68.868 -0.157 0.000 1.072 139 T HN 1.473 nan 8.240 nan 0.000 0.473 140 G N -0.024 108.618 108.800 -0.263 0.000 2.328 140 G HA2 0.404 4.365 3.960 0.001 0.000 0.295 140 G HA3 0.404 4.365 3.960 0.001 0.000 0.295 140 G C -1.180 173.533 174.900 -0.311 0.000 1.413 140 G CA -0.855 44.075 45.100 -0.283 0.000 0.817 140 G HN 0.662 nan 8.290 nan 0.000 0.546 141 W N 1.005 122.331 121.300 0.042 0.000 3.102 141 W HA 0.381 5.041 4.660 0.001 0.000 0.401 141 W C 1.046 177.589 176.519 0.040 0.000 1.070 141 W CA -0.077 57.284 57.345 0.026 0.000 1.921 141 W CB 0.815 30.288 29.460 0.022 0.000 1.118 141 W HN 0.790 nan 8.180 nan 0.000 0.647 142 G N 1.169 110.101 108.800 0.220 0.000 2.588 142 G HA2 0.092 4.052 3.960 0.001 0.000 0.278 142 G HA3 0.092 4.052 3.960 0.001 0.000 0.278 142 G C 0.053 175.039 174.900 0.143 0.000 1.307 142 G CA -0.696 44.508 45.100 0.172 0.000 1.016 142 G HN 0.081 nan 8.290 nan 0.000 0.503 143 N N -0.897 117.882 118.700 0.130 0.000 2.395 143 N HA 0.034 4.774 4.740 0.001 0.000 0.246 143 N C 1.077 176.658 175.510 0.118 0.000 1.246 143 N CA -0.299 52.824 53.050 0.122 0.000 0.879 143 N CB 1.149 39.713 38.487 0.128 0.000 1.098 143 N HN 0.286 nan 8.380 nan 0.000 0.444 144 L N 0.565 121.847 121.223 0.099 0.000 2.509 144 L HA 0.138 4.478 4.340 0.001 0.000 0.222 144 L C 0.309 177.228 176.870 0.082 0.000 1.123 144 L CA 0.826 55.716 54.840 0.084 0.000 0.856 144 L CB -0.170 41.930 42.059 0.067 0.000 0.985 144 L HN 0.481 nan 8.230 nan 0.000 0.456 145 K N -0.381 120.073 120.400 0.091 0.000 2.551 145 K HA 0.149 4.470 4.320 0.001 0.000 0.269 145 K C -0.741 175.923 176.600 0.108 0.000 0.949 145 K CA -0.731 55.606 56.287 0.084 0.000 0.849 145 K CB 1.962 34.500 32.500 0.063 0.000 1.411 145 K HN -0.206 nan 8.250 nan 0.000 0.432 146 E N 1.585 121.844 120.200 0.099 0.000 2.710 146 E HA -0.091 4.259 4.350 0.001 0.000 0.299 146 E C 0.297 176.984 176.600 0.145 0.000 1.132 146 E CA 0.275 56.751 56.400 0.127 0.000 1.220 146 E CB -0.051 29.679 29.700 0.050 0.000 1.058 146 E HN 0.457 nan 8.360 nan 0.000 0.472 147 T N 2.282 116.937 114.554 0.167 0.000 3.072 147 T HA -0.112 4.238 4.350 0.001 0.000 0.266 147 T C 0.912 175.751 174.700 0.231 0.000 1.127 147 T CA 0.290 62.484 62.100 0.157 0.000 1.107 147 T CB -0.143 68.793 68.868 0.112 0.000 0.910 147 T HN 0.587 nan 8.240 nan 0.000 0.513 148 W N 3.308 124.633 121.300 0.042 0.000 2.468 148 W HA -0.131 4.529 4.660 0.001 0.000 0.262 148 W C 1.797 178.338 176.519 0.037 0.000 1.241 148 W CA 1.020 58.391 57.345 0.043 0.000 1.232 148 W CB -0.426 29.066 29.460 0.053 0.000 1.124 148 W HN 0.525 nan 8.180 nan 0.000 0.597 149 K N -1.322 119.098 120.400 0.034 0.000 3.607 149 K HA -0.391 3.929 4.320 0.001 0.000 0.199 149 K C 1.466 178.092 176.600 0.044 0.000 0.890 149 K CA 2.472 58.782 56.287 0.037 0.000 0.605 149 K CB -1.950 30.572 32.500 0.036 0.000 1.960 149 K HN 0.368 nan 8.250 nan 0.000 0.554 150 G N 1.139 109.969 108.800 0.050 0.000 4.610 150 G HA2 -0.395 3.566 3.960 0.001 0.000 0.323 150 G HA3 -0.395 3.566 3.960 0.001 0.000 0.323 150 G C -0.180 174.761 174.900 0.068 0.000 1.377 150 G CA 0.935 46.070 45.100 0.058 0.000 1.023 150 G HN 0.577 nan 8.290 nan 0.000 0.755 151 Q N 1.354 121.193 119.800 0.065 0.000 2.372 151 Q HA 0.554 4.895 4.340 0.001 0.000 0.273 151 Q C -2.626 173.421 176.000 0.079 0.000 1.078 151 Q CA -1.791 54.059 55.803 0.080 0.000 0.806 151 Q CB 3.310 32.093 28.738 0.076 0.000 1.332 151 Q HN 0.493 nan 8.270 nan 0.000 0.435 152 P HA 0.018 nan 4.420 nan 0.000 0.276 152 P C 0.086 177.440 177.300 0.090 0.000 1.244 152 P CA -0.212 62.942 63.100 0.089 0.000 0.801 152 P CB 1.285 33.044 31.700 0.100 0.000 1.006 153 S N 0.054 115.789 115.700 0.058 0.000 2.458 153 S HA 0.110 4.581 4.470 0.001 0.000 0.223 153 S C 0.801 175.427 174.600 0.043 0.000 1.019 153 S CA 0.215 58.442 58.200 0.045 0.000 0.937 153 S CB -0.160 63.054 63.200 0.023 0.000 0.788 153 S HN 0.287 nan 8.310 nan 0.000 0.511 154 V N 1.433 121.355 119.914 0.014 0.000 3.001 154 V HA 0.492 4.612 4.120 0.001 0.000 0.314 154 V C -0.422 175.626 176.094 -0.076 0.000 1.099 154 V CA -1.269 60.961 62.300 -0.118 0.000 0.989 154 V CB 1.906 33.557 31.823 -0.286 0.000 1.040 154 V HN 0.491 nan 8.190 nan 0.000 0.434 155 L N 3.855 124.941 121.223 -0.230 0.000 2.615 155 L HA 0.062 4.402 4.340 0.001 0.000 0.284 155 L C 0.149 176.822 176.870 -0.329 0.000 1.237 155 L CA 1.115 55.594 54.840 -0.602 0.000 0.905 155 L CB 0.139 41.815 42.059 -0.638 0.000 1.149 155 L HN 0.620 nan 8.230 nan 0.000 0.499 156 Q N 3.751 123.368 119.800 -0.304 0.000 2.248 156 Q HA 0.628 4.968 4.340 0.001 0.000 0.263 156 Q C -1.075 174.846 176.000 -0.132 0.000 1.007 156 Q CA -0.615 55.102 55.803 -0.144 0.000 0.877 156 Q CB 2.304 31.001 28.738 -0.067 0.000 1.315 156 Q HN 0.546 nan 8.270 nan 0.000 0.454 157 V N 0.646 120.521 119.914 -0.065 0.000 2.841 157 V HA 0.740 4.861 4.120 0.001 0.000 0.310 157 V C -1.498 174.601 176.094 0.008 0.000 1.090 157 V CA -0.663 61.610 62.300 -0.045 0.000 0.930 157 V CB 2.277 34.065 31.823 -0.058 0.000 1.014 157 V HN 0.529 nan 8.190 nan 0.000 0.425 158 V N 5.726 125.660 119.914 0.033 0.000 2.971 158 V HA 0.681 4.802 4.120 0.001 0.000 0.309 158 V C -1.198 174.941 176.094 0.075 0.000 1.130 158 V CA -0.712 61.633 62.300 0.075 0.000 0.964 158 V CB 2.744 34.634 31.823 0.112 0.000 1.029 158 V HN 0.998 nan 8.190 nan 0.000 0.427 159 N N 5.696 124.457 118.700 0.101 0.000 2.419 159 N HA 0.680 5.420 4.740 0.001 0.000 0.277 159 N C -1.189 174.397 175.510 0.127 0.000 1.006 159 N CA -0.172 52.928 53.050 0.082 0.000 0.923 159 N CB 1.788 40.329 38.487 0.089 0.000 1.140 159 N HN 0.560 nan 8.380 nan 0.000 0.488 160 L N 2.784 124.040 121.223 0.056 0.000 2.408 160 L HA 0.552 4.893 4.340 0.001 0.000 0.268 160 L C -2.346 174.486 176.870 -0.063 0.000 0.986 160 L CA -1.961 52.863 54.840 -0.027 0.000 0.820 160 L CB 3.028 45.160 42.059 0.122 0.000 1.303 160 L HN 0.258 nan 8.230 nan 0.000 0.411 161 P HA 0.234 nan 4.420 nan 0.000 0.279 161 P C -0.439 176.820 177.300 -0.069 0.000 1.239 161 P CA -0.244 62.775 63.100 -0.136 0.000 0.789 161 P CB 1.088 32.648 31.700 -0.233 0.000 0.933 162 I N 1.932 122.496 120.570 -0.010 0.000 2.692 162 I HA 0.061 4.232 4.170 0.001 0.000 0.284 162 I C 0.643 176.673 176.117 -0.145 0.000 1.159 162 I CA -0.064 61.182 61.300 -0.089 0.000 1.423 162 I CB 0.508 38.416 38.000 -0.153 0.000 1.380 162 I HN 0.062 nan 8.210 nan 0.000 0.580 163 V N 5.225 125.017 119.914 -0.202 0.000 2.630 163 V HA 0.199 4.319 4.120 0.001 0.000 0.305 163 V C -0.127 175.834 176.094 -0.220 0.000 1.046 163 V CA -0.929 61.211 62.300 -0.268 0.000 0.934 163 V CB 1.711 33.222 31.823 -0.519 0.000 1.003 163 V HN 0.661 nan 8.190 nan 0.000 0.451 164 E N 2.690 122.780 120.200 -0.183 0.000 2.452 164 E HA 0.064 4.414 4.350 0.001 0.000 0.261 164 E C 1.092 177.623 176.600 -0.115 0.000 0.987 164 E CA 0.059 56.381 56.400 -0.130 0.000 0.926 164 E CB 0.337 29.980 29.700 -0.096 0.000 0.934 164 E HN 0.409 nan 8.360 nan 0.000 0.452 165 R N 3.466 123.928 120.500 -0.063 0.000 2.113 165 R HA -0.175 4.165 4.340 0.001 0.000 0.244 165 R C -0.778 175.523 176.300 0.002 0.000 1.142 165 R CA 1.594 57.685 56.100 -0.015 0.000 0.953 165 R CB -1.497 28.817 30.300 0.023 0.000 0.860 165 R HN 0.478 nan 8.270 nan 0.000 0.438 166 P HA -0.192 nan 4.420 nan 0.000 0.216 166 P C 1.681 178.990 177.300 0.015 0.000 1.153 166 P CA 1.229 64.336 63.100 0.012 0.000 0.858 166 P CB -0.077 31.624 31.700 0.001 0.000 0.789 167 V N -1.397 118.499 119.914 -0.030 0.000 2.548 167 V HA -0.215 3.905 4.120 0.001 0.000 0.249 167 V C 1.928 177.998 176.094 -0.040 0.000 1.055 167 V CA 1.901 64.180 62.300 -0.036 0.000 1.065 167 V CB -1.366 30.406 31.823 -0.085 0.000 0.681 167 V HN 0.143 nan 8.190 nan 0.000 0.462 168 c N 1.600 120.135 118.600 -0.108 0.000 2.413 168 c HA -0.112 4.458 4.570 0.001 0.000 0.277 168 c C 2.716 176.965 174.090 0.265 0.000 1.228 168 c CA 1.818 58.151 56.329 0.007 0.000 1.731 168 c CB -1.239 41.245 42.510 -0.045 0.000 2.042 168 c HN 0.863 nan 8.230 nan 0.000 0.468 169 K N 1.261 121.775 120.400 0.190 0.000 2.148 169 K HA -0.092 4.228 4.320 0.001 0.000 0.204 169 K C 1.037 177.734 176.600 0.162 0.000 1.050 169 K CA 2.144 58.547 56.287 0.193 0.000 0.942 169 K CB -0.537 32.044 32.500 0.136 0.000 0.724 169 K HN 0.276 nan 8.250 nan 0.000 0.446 170 D N 0.593 121.074 120.400 0.135 0.000 2.378 170 D HA -0.043 4.597 4.640 0.001 0.000 0.227 170 D C 1.091 177.483 176.300 0.154 0.000 1.012 170 D CA 1.053 55.126 54.000 0.122 0.000 0.905 170 D CB 0.212 41.069 40.800 0.095 0.000 0.895 170 D HN 0.523 nan 8.370 nan 0.000 0.532 171 S N -1.915 113.922 115.700 0.229 0.000 2.524 171 S HA 0.065 4.535 4.470 0.001 0.000 0.216 171 S C 0.993 175.718 174.600 0.209 0.000 0.987 171 S CA -0.159 58.191 58.200 0.250 0.000 0.909 171 S CB 0.638 64.084 63.200 0.409 0.000 0.781 171 S HN 0.081 nan 8.310 nan 0.000 0.521 172 T N 0.103 114.782 114.554 0.209 0.000 2.883 172 T HA 0.512 4.862 4.350 0.001 0.000 0.296 172 T C -0.074 174.686 174.700 0.101 0.000 1.117 172 T CA -0.822 61.378 62.100 0.166 0.000 1.006 172 T CB 1.698 70.701 68.868 0.224 0.000 1.191 172 T HN 0.121 nan 8.240 nan 0.000 0.508 173 R N 1.007 121.540 120.500 0.055 0.000 2.300 173 R HA 0.303 4.644 4.340 0.001 0.000 0.199 173 R C 0.501 176.789 176.300 -0.019 0.000 0.920 173 R CA -0.077 56.032 56.100 0.015 0.000 1.046 173 R CB 0.137 30.433 30.300 -0.008 0.000 0.984 173 R HN 0.455 nan 8.270 nan 0.000 0.493 174 I N 1.973 122.521 120.570 -0.036 0.000 2.588 174 I HA 0.021 4.192 4.170 0.001 0.000 0.283 174 I C 0.792 176.874 176.117 -0.058 0.000 1.119 174 I CA -0.111 61.112 61.300 -0.128 0.000 1.419 174 I CB 0.538 38.339 38.000 -0.333 0.000 1.394 174 I HN 0.039 nan 8.210 nan 0.000 0.562 175 R N 6.178 126.630 120.500 -0.080 0.000 2.351 175 R HA 0.186 4.526 4.340 0.001 0.000 0.318 175 R C -0.598 175.709 176.300 0.010 0.000 1.055 175 R CA -0.501 55.583 56.100 -0.028 0.000 0.968 175 R CB 0.281 30.552 30.300 -0.048 0.000 0.974 175 R HN 0.364 nan 8.270 nan 0.000 0.439 176 I N 4.746 125.363 120.570 0.080 0.000 2.395 176 I HA 0.074 4.244 4.170 0.001 0.000 0.289 176 I C 1.148 177.340 176.117 0.125 0.000 1.023 176 I CA 0.060 61.453 61.300 0.156 0.000 1.350 176 I CB 0.906 39.051 38.000 0.241 0.000 1.409 176 I HN 0.686 nan 8.210 nan 0.000 0.507 177 T N 0.963 115.601 114.554 0.139 0.000 2.937 177 T HA 0.326 4.676 4.350 0.001 0.000 0.283 177 T C 0.707 175.477 174.700 0.117 0.000 1.012 177 T CA -0.649 61.508 62.100 0.095 0.000 0.997 177 T CB 1.623 70.526 68.868 0.059 0.000 1.136 177 T HN 0.452 nan 8.240 nan 0.000 0.551 178 D N 0.506 120.950 120.400 0.073 0.000 2.350 178 D HA -0.036 4.605 4.640 0.001 0.000 0.216 178 D C 1.082 177.421 176.300 0.066 0.000 0.968 178 D CA 0.617 54.657 54.000 0.066 0.000 0.894 178 D CB -0.159 40.644 40.800 0.005 0.000 0.909 178 D HN 0.482 nan 8.370 nan 0.000 0.520 179 N N 0.048 118.795 118.700 0.078 0.000 2.434 179 N HA 0.047 4.788 4.740 0.001 0.000 0.196 179 N C 0.251 175.907 175.510 0.244 0.000 1.183 179 N CA 0.275 53.397 53.050 0.119 0.000 0.849 179 N CB 0.400 38.917 38.487 0.051 0.000 0.992 179 N HN 0.299 nan 8.380 nan 0.000 0.460 180 M N 0.124 119.893 119.600 0.281 0.000 2.591 180 M HA 0.462 4.942 4.480 0.001 0.000 0.306 180 M C -1.063 175.437 176.300 0.334 0.000 1.190 180 M CA -1.062 54.401 55.300 0.272 0.000 0.889 180 M CB 2.405 35.196 32.600 0.318 0.000 1.728 180 M HN -0.064 nan 8.290 nan 0.000 0.458 181 F N -0.019 120.007 119.950 0.127 0.000 2.620 181 F HA 0.904 5.431 4.527 0.000 0.000 0.320 181 F C -0.741 174.964 175.800 -0.159 0.000 1.069 181 F CA -1.447 56.539 58.000 -0.023 0.000 0.953 181 F CB 0.772 39.684 39.000 -0.146 0.000 1.322 181 F HN 0.798 nan 8.300 nan 0.000 0.479 182 c N 1.655 120.148 118.600 -0.178 0.000 2.595 182 c HA 1.023 5.594 4.570 0.001 0.000 0.338 182 c C -0.450 173.506 174.090 -0.224 0.000 1.219 182 c CA -0.080 55.933 56.329 -0.527 0.000 1.811 182 c CB 0.720 42.488 42.510 -1.235 0.000 2.313 182 c HN 1.540 nan 8.230 nan 0.000 0.499 183 A N 1.296 124.029 122.820 -0.144 0.000 2.517 183 A HA 0.681 5.001 4.320 0.001 0.000 0.297 183 A C -1.508 176.145 177.584 0.115 0.000 1.050 183 A CA -0.438 51.580 52.037 -0.030 0.000 0.694 183 A CB 0.505 19.466 19.000 -0.066 0.000 1.277 183 A HN 0.897 nan 8.150 nan 0.000 0.400 184 Y N 1.980 122.399 120.300 0.198 0.000 2.411 184 Y HA 0.162 4.712 4.550 0.000 0.000 0.333 184 Y C 1.746 177.778 175.900 0.221 0.000 1.186 184 Y CA 0.081 58.282 58.100 0.169 0.000 1.381 184 Y CB 0.899 39.419 38.460 0.100 0.000 1.273 184 Y HN 0.687 nan 8.280 nan 0.000 0.546 185 K N 1.913 122.533 120.400 0.366 0.000 2.280 185 K HA -0.119 4.201 4.320 0.001 0.000 0.202 185 K C 0.157 176.869 176.600 0.186 0.000 1.047 185 K CA 0.704 57.164 56.287 0.289 0.000 0.942 185 K CB -0.207 32.419 32.500 0.210 0.000 0.739 185 K HN 0.736 nan 8.250 nan 0.000 0.457 186 K N 0.808 121.008 120.400 -0.333 0.000 4.127 186 K HA -0.273 4.047 4.320 0.001 0.000 0.554 186 K C 0.514 176.774 176.600 -0.566 0.000 2.533 186 K CA 1.303 57.236 56.287 -0.590 0.000 1.971 186 K CB -0.074 31.725 32.500 -1.167 0.000 1.601 186 K HN 0.412 nan 8.250 nan 0.000 0.443 187 R N 0.106 120.416 120.500 -0.316 0.000 3.080 187 R HA 0.818 5.159 4.340 0.001 0.000 0.248 187 R C -0.350 176.031 176.300 0.135 0.000 1.324 187 R CA -0.680 55.405 56.100 -0.025 0.000 1.036 187 R CB 1.618 31.924 30.300 0.009 0.000 1.360 187 R HN 0.938 nan 8.270 nan 0.000 0.479 188 G N 0.238 109.140 108.800 0.170 0.000 2.379 188 G HA2 0.282 4.242 3.960 0.001 0.000 0.609 188 G HA3 0.282 4.242 3.960 0.001 0.000 0.609 188 G C -2.072 172.944 174.900 0.194 0.000 1.484 188 G CA -0.180 45.027 45.100 0.178 0.000 0.921 188 G HN 0.767 nan 8.290 nan 0.000 0.658 189 D N -0.694 119.806 120.400 0.167 0.000 2.694 189 D HA 0.744 5.385 4.640 0.001 0.000 0.260 189 D C 0.401 176.812 176.300 0.185 0.000 1.250 189 D CA 0.671 54.778 54.000 0.178 0.000 0.763 189 D CB 1.611 42.492 40.800 0.135 0.000 1.311 189 D HN 1.244 nan 8.370 nan 0.000 0.420 190 A N 0.181 123.130 122.820 0.214 0.000 2.346 190 A HA 0.636 4.957 4.320 0.001 0.000 0.252 190 A C 0.132 177.864 177.584 0.247 0.000 1.089 190 A CA -0.055 52.107 52.037 0.210 0.000 0.797 190 A CB 0.421 19.544 19.000 0.206 0.000 1.047 190 A HN 0.670 nan 8.150 nan 0.000 0.494 191 c N -0.971 117.780 118.600 0.252 0.000 3.293 191 c HA 0.514 5.085 4.570 0.001 0.000 0.362 191 c C -0.447 173.767 174.090 0.206 0.000 1.539 191 c CA -0.558 55.974 56.329 0.338 0.000 1.201 191 c CB 1.104 43.775 42.510 0.269 0.000 1.770 191 c HN 0.980 nan 8.230 nan 0.000 0.440 192 E N 0.120 120.421 120.200 0.169 0.000 2.502 192 E HA 0.348 4.699 4.350 0.001 0.000 0.261 192 E C 1.067 177.682 176.600 0.026 0.000 0.974 192 E CA 1.776 58.148 56.400 -0.046 0.000 0.936 192 E CB 0.549 30.224 29.700 -0.041 0.000 0.926 192 E HN 1.448 nan 8.360 nan 0.000 0.459 193 G N 4.886 113.690 108.800 0.007 0.000 2.241 193 G HA2 -0.268 3.692 3.960 0.001 0.000 0.244 193 G HA3 -0.268 3.692 3.960 0.001 0.000 0.244 193 G C 0.741 175.717 174.900 0.127 0.000 0.998 193 G CA 0.401 45.548 45.100 0.078 0.000 0.621 193 G HN 0.580 nan 8.290 nan 0.000 0.519 194 D N 1.236 121.704 120.400 0.115 0.000 2.289 194 D HA 0.133 4.774 4.640 0.001 0.000 0.207 194 D C 1.627 178.005 176.300 0.131 0.000 0.966 194 D CA 0.973 55.053 54.000 0.134 0.000 0.868 194 D CB -0.103 40.781 40.800 0.139 0.000 0.943 194 D HN 0.522 nan 8.370 nan 0.000 0.514 195 S N -0.398 115.367 115.700 0.109 0.000 2.554 195 S HA 0.286 4.756 4.470 0.001 0.000 0.290 195 S C 1.637 176.286 174.600 0.081 0.000 1.309 195 S CA 0.425 58.703 58.200 0.131 0.000 1.047 195 S CB 0.967 64.308 63.200 0.234 0.000 0.828 195 S HN 0.442 nan 8.310 nan 0.000 0.509 196 G N 1.399 110.246 108.800 0.078 0.000 2.253 196 G HA2 -0.175 3.785 3.960 0.001 0.000 0.251 196 G HA3 -0.175 3.785 3.960 0.001 0.000 0.251 196 G C 0.421 175.405 174.900 0.139 0.000 0.998 196 G CA 0.096 45.234 45.100 0.063 0.000 0.621 196 G HN 1.213 nan 8.290 nan 0.000 0.524 197 G N 0.592 109.493 108.800 0.168 0.000 2.543 197 G HA2 0.686 4.646 3.960 0.001 0.000 0.290 197 G HA3 0.686 4.646 3.960 0.001 0.000 0.290 197 G C -2.370 172.674 174.900 0.239 0.000 1.310 197 G CA -0.514 44.703 45.100 0.195 0.000 1.025 197 G HN 0.313 nan 8.290 nan 0.000 0.502 198 P HA 0.227 nan 4.420 nan 0.000 0.280 198 P C -1.355 176.124 177.300 0.297 0.000 1.244 198 P CA -0.297 62.955 63.100 0.254 0.000 0.784 198 P CB 1.200 33.032 31.700 0.219 0.000 0.913 199 F N 5.658 125.706 119.950 0.164 0.000 2.385 199 F HA 0.381 4.908 4.527 0.001 0.000 0.360 199 F C -0.364 175.496 175.800 0.100 0.000 1.122 199 F CA -0.478 57.572 58.000 0.084 0.000 1.090 199 F CB 0.757 39.706 39.000 -0.085 0.000 1.150 199 F HN 0.185 nan 8.300 nan 0.000 0.472 200 V N 4.598 124.392 119.914 -0.199 0.000 2.960 200 V HA 0.720 4.841 4.120 0.001 0.000 0.315 200 V C -0.700 175.394 176.094 0.001 0.000 1.087 200 V CA -0.983 61.320 62.300 0.005 0.000 0.982 200 V CB 2.058 33.929 31.823 0.081 0.000 1.039 200 V HN 0.861 nan 8.190 nan 0.000 0.437 201 M N 2.162 121.849 119.600 0.145 0.000 2.572 201 M HA 0.548 5.028 4.480 0.001 0.000 0.299 201 M C -0.873 175.389 176.300 -0.063 0.000 1.205 201 M CA -0.618 54.717 55.300 0.058 0.000 0.876 201 M CB 2.833 35.432 32.600 -0.002 0.000 1.728 201 M HN 0.778 nan 8.290 nan 0.000 0.458 202 K N 0.950 121.075 120.400 -0.458 0.000 2.234 202 K HA 0.358 4.678 4.320 0.001 0.000 0.277 202 K C 0.218 176.595 176.600 -0.371 0.000 1.038 202 K CA -0.157 55.647 56.287 -0.805 0.000 0.888 202 K CB 1.549 33.213 32.500 -1.394 0.000 1.091 202 K HN 0.745 nan 8.250 nan 0.000 0.467 203 S N 3.734 119.331 115.700 -0.171 0.000 2.154 203 S HA -0.163 4.307 4.470 0.001 0.000 0.154 203 S C 0.836 175.346 174.600 -0.150 0.000 1.392 203 S CA 1.263 59.398 58.200 -0.107 0.000 2.418 203 S CB -0.452 62.766 63.200 0.030 0.000 0.325 203 S HN 1.027 nan 8.310 nan 0.000 0.348 204 N N 0.657 119.349 118.700 -0.014 0.000 2.231 204 N HA -0.368 4.373 4.740 0.001 0.000 0.232 204 N C -0.363 175.139 175.510 -0.014 0.000 1.357 204 N CA 1.131 54.184 53.050 0.004 0.000 0.795 204 N CB -1.643 36.871 38.487 0.046 0.000 1.266 204 N HN 0.625 nan 8.380 nan 0.000 0.616 205 N N -1.163 117.502 118.700 -0.058 0.000 2.693 205 N HA -0.195 4.545 4.740 0.001 0.000 0.249 205 N C -0.779 174.644 175.510 -0.145 0.000 1.119 205 N CA 1.481 54.462 53.050 -0.116 0.000 0.717 205 N CB -0.933 37.509 38.487 -0.075 0.000 1.071 205 N HN 0.628 nan 8.380 nan 0.000 0.555 206 R N -1.036 119.394 120.500 -0.116 0.000 2.643 206 R HA 0.431 4.772 4.340 0.001 0.000 0.272 206 R C -0.310 175.815 176.300 -0.293 0.000 0.995 206 R CA -0.624 55.380 56.100 -0.159 0.000 1.032 206 R CB 0.744 30.909 30.300 -0.225 0.000 1.126 206 R HN 0.099 nan 8.270 nan 0.000 0.505 207 W N 1.274 122.430 121.300 -0.240 0.000 2.316 207 W HA 0.279 4.939 4.660 0.000 0.000 0.311 207 W C -0.480 175.705 176.519 -0.557 0.000 1.217 207 W CA 0.029 57.193 57.345 -0.302 0.000 1.199 207 W CB 0.515 29.747 29.460 -0.380 0.000 1.202 207 W HN 0.382 nan 8.180 nan 0.000 0.528 208 Y N 1.182 121.467 120.300 -0.025 0.000 2.409 208 Y HA 0.204 4.754 4.550 0.001 0.000 0.343 208 Y C 0.166 176.029 175.900 -0.062 0.000 0.973 208 Y CA -1.365 56.691 58.100 -0.073 0.000 1.064 208 Y CB 1.848 40.281 38.460 -0.046 0.000 1.207 208 Y HN 0.307 nan 8.280 nan 0.000 0.452 209 Q N 3.540 123.368 119.800 0.047 0.000 2.344 209 Q HA 0.159 4.499 4.340 0.001 0.000 0.253 209 Q C 0.138 176.268 176.000 0.218 0.000 1.050 209 Q CA -0.252 55.608 55.803 0.095 0.000 0.912 209 Q CB 0.561 29.325 28.738 0.042 0.000 1.258 209 Q HN 0.754 nan 8.270 nan 0.000 0.443 210 M N 1.994 121.764 119.600 0.283 0.000 2.435 210 M HA 0.245 4.726 4.480 0.001 0.000 0.265 210 M C 0.771 177.312 176.300 0.401 0.000 1.104 210 M CA 0.532 55.998 55.300 0.277 0.000 1.140 210 M CB -0.038 32.674 32.600 0.186 0.000 1.372 210 M HN 0.551 nan 8.290 nan 0.000 0.456 211 G N 0.362 109.477 108.800 0.526 0.000 2.642 211 G HA2 0.724 4.685 3.960 0.001 0.000 0.293 211 G HA3 0.724 4.685 3.960 0.001 0.000 0.293 211 G C -1.291 173.826 174.900 0.363 0.000 1.341 211 G CA -0.606 44.750 45.100 0.427 0.000 0.916 211 G HN 0.127 nan 8.290 nan 0.000 0.474 212 I N 0.752 121.497 120.570 0.291 0.000 2.404 212 I HA 0.247 4.417 4.170 0.001 0.000 0.293 212 I C 0.104 176.390 176.117 0.281 0.000 0.992 212 I CA -1.051 60.418 61.300 0.281 0.000 1.149 212 I CB 2.212 40.336 38.000 0.207 0.000 1.315 212 I HN 0.086 nan 8.210 nan 0.000 0.446 213 V N 5.127 125.214 119.914 0.288 0.000 2.493 213 V HA -0.040 4.080 4.120 0.001 0.000 0.292 213 V C 0.883 177.012 176.094 0.059 0.000 1.016 213 V CA 0.694 63.038 62.300 0.072 0.000 1.097 213 V CB 0.717 32.631 31.823 0.152 0.000 0.947 213 V HN 0.986 nan 8.190 nan 0.000 0.479 214 S N 5.018 120.661 115.700 -0.094 0.000 2.979 214 S HA 0.302 4.772 4.470 0.001 0.000 0.243 214 S C -0.020 174.733 174.600 0.255 0.000 1.036 214 S CA -0.047 58.268 58.200 0.191 0.000 0.846 214 S CB 0.541 63.861 63.200 0.200 0.000 0.806 214 S HN 0.889 nan 8.310 nan 0.000 0.568 215 W N 0.018 121.315 121.300 -0.004 0.000 3.066 215 W HA 0.640 5.300 4.660 0.000 0.000 0.330 215 W C -0.692 175.971 176.519 0.239 0.000 1.253 215 W CA -0.622 56.780 57.345 0.096 0.000 1.187 215 W CB 0.403 29.862 29.460 -0.001 0.000 1.434 215 W HN 0.450 nan 8.180 nan 0.000 0.572 216 G N 0.559 109.744 108.800 0.642 0.000 2.576 216 G HA2 0.491 4.452 3.960 0.001 0.000 0.290 216 G HA3 0.491 4.452 3.960 0.001 0.000 0.290 216 G C -1.987 173.006 174.900 0.154 0.000 1.442 216 G CA -0.842 44.430 45.100 0.287 0.000 0.792 216 G HN 0.505 nan 8.290 nan 0.000 0.491 220 c N 1.015 119.465 118.600 -0.250 0.000 2.955 220 c HA 0.750 5.320 4.570 0.001 0.000 0.229 220 c C 0.079 174.158 174.090 -0.020 0.000 1.842 220 c CA -0.649 55.661 56.329 -0.031 0.000 1.539 220 c CB -1.511 41.073 42.510 0.125 0.000 2.869 220 c HN 0.550 nan 8.230 nan 0.000 0.503 221 R N 0.569 121.018 120.500 -0.084 0.000 2.979 221 R HA 0.121 4.461 4.340 0.001 0.000 0.245 221 R C -1.953 174.280 176.300 -0.112 0.000 1.104 221 R CA -0.477 55.567 56.100 -0.094 0.000 1.056 221 R CB 0.718 30.948 30.300 -0.118 0.000 1.265 221 R HN 0.277 nan 8.270 nan 0.000 0.470 222 D N 0.698 121.049 120.400 -0.081 0.000 2.472 222 D HA 0.084 4.724 4.640 0.001 0.000 0.237 222 D C 1.388 177.612 176.300 -0.127 0.000 1.141 222 D CA 2.183 56.131 54.000 -0.086 0.000 0.875 222 D CB 0.704 41.478 40.800 -0.043 0.000 1.192 222 D HN 0.781 nan 8.370 nan 0.000 0.450 223 G N 1.508 110.207 108.800 -0.169 0.000 2.186 223 G HA2 -0.279 3.682 3.960 0.001 0.000 0.266 223 G HA3 -0.279 3.682 3.960 0.001 0.000 0.266 223 G C 0.374 175.063 174.900 -0.350 0.000 0.982 223 G CA 0.581 45.564 45.100 -0.196 0.000 0.670 223 G HN 0.415 nan 8.290 nan 0.000 0.533 224 K N -0.862 119.253 120.400 -0.475 0.000 2.221 224 K HA 0.741 5.061 4.320 0.001 0.000 0.243 224 K C -0.761 175.346 176.600 -0.821 0.000 0.968 224 K CA -0.671 55.337 56.287 -0.465 0.000 0.846 224 K CB 1.582 33.965 32.500 -0.194 0.000 1.141 224 K HN 0.160 nan 8.250 nan 0.000 0.434 225 Y N -1.454 118.848 120.300 0.003 0.000 2.576 225 Y HA 0.430 4.980 4.550 0.000 0.000 0.346 225 Y C 0.800 176.583 175.900 -0.196 0.000 1.018 225 Y CA -1.079 56.935 58.100 -0.142 0.000 1.050 225 Y CB 1.741 39.995 38.460 -0.343 0.000 1.280 225 Y HN 0.686 nan 8.280 nan 0.000 0.474 226 G N 1.030 109.795 108.800 -0.058 0.000 2.390 226 G HA2 0.459 4.420 3.960 0.001 0.000 0.270 226 G HA3 0.459 4.420 3.960 0.001 0.000 0.270 226 G C -1.442 173.096 174.900 -0.604 0.000 1.211 226 G CA -0.125 44.844 45.100 -0.218 0.000 0.842 226 G HN 0.303 nan 8.290 nan 0.000 0.519 227 F N 0.571 120.013 119.950 -0.846 0.000 2.480 227 F HA 0.568 5.096 4.527 0.000 0.000 0.329 227 F C -0.391 174.755 175.800 -1.090 0.000 1.091 227 F CA -0.523 56.906 58.000 -0.951 0.000 0.972 227 F CB 2.052 40.125 39.000 -1.545 0.000 1.150 227 F HN 0.340 nan 8.300 nan 0.000 0.467 228 Y N -0.217 119.727 120.300 -0.594 0.000 2.499 228 Y HA 0.416 4.966 4.550 0.000 0.000 0.347 228 Y C 0.141 175.760 175.900 -0.469 0.000 0.987 228 Y CA -1.404 56.319 58.100 -0.628 0.000 1.044 228 Y CB 1.722 39.425 38.460 -1.261 0.000 1.245 228 Y HN 0.433 nan 8.280 nan 0.000 0.461 229 T N 2.480 117.015 114.554 -0.031 0.000 2.888 229 T HA -0.045 4.305 4.350 0.001 0.000 0.301 229 T C -0.200 174.607 174.700 0.179 0.000 1.001 229 T CA -0.060 62.099 62.100 0.099 0.000 1.147 229 T CB -0.118 68.842 68.868 0.153 0.000 0.931 229 T HN 0.463 nan 8.240 nan 0.000 0.541 230 H N 4.105 123.293 119.070 0.195 0.000 3.067 230 H HA 0.179 4.736 4.556 0.000 0.000 0.265 230 H C 0.882 176.373 175.328 0.272 0.000 1.234 230 H CA -0.476 55.785 56.048 0.356 0.000 1.452 230 H CB 0.047 29.988 29.762 0.298 0.000 1.527 230 H HN 0.389 nan 8.280 nan 0.000 0.486 231 V N 6.021 126.202 119.914 0.445 0.000 2.358 231 V HA -0.253 3.867 4.120 0.001 0.000 0.246 231 V C 2.200 178.508 176.094 0.356 0.000 1.047 231 V CA 1.550 64.064 62.300 0.356 0.000 1.035 231 V CB -0.865 31.138 31.823 0.300 0.000 0.658 231 V HN 0.588 nan 8.190 nan 0.000 0.452 232 F N 1.448 121.611 119.950 0.354 0.000 2.154 232 F HA -0.189 4.338 4.527 0.000 0.000 0.301 232 F C 2.503 178.414 175.800 0.185 0.000 1.087 232 F CA 1.671 59.826 58.000 0.258 0.000 1.274 232 F CB -0.284 38.853 39.000 0.229 0.000 1.009 232 F HN 0.000 nan 8.300 nan 0.000 0.485 233 R N -0.135 120.320 120.500 -0.074 0.000 2.285 233 R HA -0.025 4.315 4.340 0.001 0.000 0.213 233 R C 1.437 177.628 176.300 -0.182 0.000 1.068 233 R CA 0.903 56.814 56.100 -0.313 0.000 1.004 233 R CB -0.310 29.783 30.300 -0.344 0.000 0.873 233 R HN 0.363 nan 8.270 nan 0.000 0.467 234 L N -0.221 120.980 121.223 -0.036 0.000 2.728 234 L HA 0.142 4.482 4.340 0.001 0.000 0.238 234 L C 1.980 178.932 176.870 0.138 0.000 1.143 234 L CA -0.013 54.885 54.840 0.095 0.000 0.937 234 L CB 0.146 42.309 42.059 0.175 0.000 1.225 234 L HN -0.056 nan 8.230 nan 0.000 0.507 235 K N 1.174 121.542 120.400 -0.052 0.000 2.097 235 K HA -0.225 4.095 4.320 0.001 0.000 0.206 235 K C 2.143 178.721 176.600 -0.038 0.000 1.049 235 K CA 1.283 57.543 56.287 -0.045 0.000 0.933 235 K CB 0.125 32.542 32.500 -0.137 0.000 0.717 235 K HN 0.181 nan 8.250 nan 0.000 0.442 236 K N -0.005 120.362 120.400 -0.055 0.000 2.059 236 K HA -0.237 4.083 4.320 0.001 0.000 0.212 236 K C 1.961 178.572 176.600 0.019 0.000 1.050 236 K CA 2.028 58.306 56.287 -0.015 0.000 0.927 236 K CB -0.410 32.092 32.500 0.002 0.000 0.714 236 K HN 0.314 nan 8.250 nan 0.000 0.447 237 W N 1.683 122.959 121.300 -0.040 0.000 2.358 237 W HA -0.156 4.504 4.660 0.001 0.000 0.303 237 W C 1.682 178.143 176.519 -0.097 0.000 1.208 237 W CA 1.662 58.973 57.345 -0.057 0.000 1.274 237 W CB -0.312 29.157 29.460 0.015 0.000 1.138 237 W HN 0.045 nan 8.180 nan 0.000 0.515 238 I N 0.775 121.209 120.570 -0.225 0.000 2.118 238 I HA -0.438 3.732 4.170 0.001 0.000 0.241 238 I C 2.578 178.385 176.117 -0.516 0.000 1.070 238 I CA 2.093 63.106 61.300 -0.477 0.000 1.327 238 I CB -0.948 36.964 38.000 -0.147 0.000 1.034 238 I HN 0.128 nan 8.210 nan 0.000 0.405 239 Q N 0.739 120.353 119.800 -0.309 0.000 2.096 239 Q HA -0.237 4.103 4.340 0.001 0.000 0.204 239 Q C 2.209 178.017 176.000 -0.320 0.000 0.982 239 Q CA 1.532 57.170 55.803 -0.275 0.000 0.850 239 Q CB -0.201 28.447 28.738 -0.150 0.000 0.901 239 Q HN 0.485 nan 8.270 nan 0.000 0.422 240 K N 0.326 120.536 120.400 -0.316 0.000 2.015 240 K HA -0.212 4.108 4.320 0.001 0.000 0.216 240 K C 2.285 178.613 176.600 -0.454 0.000 1.052 240 K CA 1.951 58.041 56.287 -0.330 0.000 0.937 240 K CB -0.754 31.584 32.500 -0.271 0.000 0.719 240 K HN 0.225 nan 8.250 nan 0.000 0.446 241 V N 2.298 121.770 119.914 -0.737 0.000 2.427 241 V HA -0.158 3.962 4.120 0.001 0.000 0.248 241 V C 2.044 177.691 176.094 -0.746 0.000 1.051 241 V CA 1.731 63.546 62.300 -0.809 0.000 1.048 241 V CB -0.615 30.519 31.823 -1.149 0.000 0.666 241 V HN 0.431 nan 8.190 nan 0.000 0.456 242 I N -1.858 118.216 120.570 -0.826 0.000 2.617 242 I HA -0.018 4.152 4.170 0.001 0.000 0.256 242 I C 2.015 177.944 176.117 -0.313 0.000 1.167 242 I CA 1.697 62.536 61.300 -0.767 0.000 1.469 242 I CB -0.860 36.461 38.000 -1.132 0.000 1.098 242 I HN 0.183 nan 8.210 nan 0.000 0.436 243 D N 1.372 121.603 120.400 -0.281 0.000 2.097 243 D HA -0.151 4.490 4.640 0.001 0.000 0.197 243 D C 2.288 178.494 176.300 -0.158 0.000 0.984 243 D CA 1.160 55.056 54.000 -0.173 0.000 0.826 243 D CB -0.296 40.408 40.800 -0.161 0.000 0.973 243 D HN 0.365 nan 8.370 nan 0.000 0.460 244 Q N -1.087 118.603 119.800 -0.182 0.000 2.291 244 Q HA -0.032 4.309 4.340 0.001 0.000 0.205 244 Q C -0.155 175.762 176.000 -0.138 0.000 0.970 244 Q CA 0.659 56.359 55.803 -0.171 0.000 0.876 244 Q CB 0.241 28.901 28.738 -0.128 0.000 0.935 244 Q HN 0.227 nan 8.270 nan 0.000 0.455 245 F N -0.823 119.122 119.950 -0.009 0.000 3.282 245 F HA 0.388 4.916 4.527 0.001 0.000 0.398 245 F C -0.058 175.870 175.800 0.214 0.000 1.205 245 F CA -0.089 57.964 58.000 0.089 0.000 1.273 245 F CB 1.479 40.543 39.000 0.106 0.000 2.153 245 F HN 0.005 nan 8.300 nan 0.000 0.680 246 G N 2.512 111.601 108.800 0.482 0.000 2.462 246 G HA2 0.257 4.217 3.960 0.001 0.000 0.124 246 G HA3 0.257 4.217 3.960 0.001 0.000 0.124 246 G C -0.748 174.306 174.900 0.256 0.000 1.062 246 G CA -0.058 45.199 45.100 0.263 0.000 0.764 246 G HN 0.698 nan 8.290 nan 0.000 0.485 247 E N 0.000 120.352 120.200 0.254 0.000 2.725 247 E HA 0.000 4.350 4.350 0.001 0.000 0.291 247 E CA 0.000 56.505 56.400 0.175 0.000 0.976 247 E CB 0.000 29.810 29.700 0.183 0.000 0.812 247 E HN 0.000 nan 8.360 nan 0.000 0.440