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 1v77_1_A DATA FIRST_RESID 7 DATA SEQUENCE VKFIEMDIRD KEAYELAKEW FDEVVVSIKF NEEVDKEKLR EARKEYGKVA DATA SEQUENCE ILLSNPKPSL VRDTVQKFKS YLIYVESNDL RVIRYSIEKG VDAIISPWVN DATA SEQUENCE RKDPGIDHVL AKLMVKKNVA LGFSLRPLLY SNPYERANLL RFMMKAWKLV DATA SEQUENCE EKYKVRRFLT SSAQEKWDVR YPRDLISLGV VIGMEIPQAK ASISMYPEII DATA SEQUENCE LK 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 7 V HA 0.000 nan 4.120 nan 0.000 0.244 7 V C 0.000 175.775 176.094 -0.532 0.000 1.182 7 V CA 0.000 62.063 62.300 -0.395 0.000 1.235 7 V CB 0.000 31.499 31.823 -0.540 0.000 1.184 8 K N 3.228 123.384 120.400 -0.407 0.000 2.281 8 K HA 0.622 4.942 4.320 0.001 0.000 0.272 8 K C -1.117 175.324 176.600 -0.264 0.000 1.048 8 K CA -0.128 55.990 56.287 -0.282 0.000 0.898 8 K CB 1.027 33.461 32.500 -0.111 0.000 1.128 8 K HN 0.473 nan 8.250 nan 0.000 0.460 9 F N 3.430 123.400 119.950 0.032 0.000 2.384 9 F HA 0.416 4.944 4.527 0.001 0.000 0.338 9 F C 0.599 176.573 175.800 0.290 0.000 1.103 9 F CA -0.791 57.280 58.000 0.118 0.000 1.157 9 F CB 0.874 39.857 39.000 -0.028 0.000 1.167 9 F HN 0.189 nan 8.300 nan 0.000 0.529 10 I N 2.212 123.096 120.570 0.523 0.000 2.582 10 I HA 0.233 4.404 4.170 0.001 0.000 0.292 10 I C -0.681 175.478 176.117 0.070 0.000 1.066 10 I CA -0.858 60.616 61.300 0.289 0.000 1.053 10 I CB 2.063 40.142 38.000 0.132 0.000 1.241 10 I HN 0.437 nan 8.210 nan 0.000 0.421 11 E N 6.381 126.417 120.200 -0.273 0.000 2.055 11 E HA 0.290 4.640 4.350 0.001 0.000 0.274 11 E C 0.278 176.745 176.600 -0.221 0.000 0.949 11 E CA -0.437 55.664 56.400 -0.499 0.000 0.775 11 E CB 1.300 30.439 29.700 -0.935 0.000 1.097 11 E HN 0.514 nan 8.360 nan 0.000 0.404 12 M N 1.235 120.729 119.600 -0.177 0.000 2.562 12 M HA -0.009 4.471 4.480 0.001 0.000 0.257 12 M C 0.111 176.404 176.300 -0.011 0.000 1.099 12 M CA 0.722 55.904 55.300 -0.197 0.000 1.099 12 M CB -0.285 31.887 32.600 -0.713 0.000 1.427 12 M HN 0.187 nan 8.290 nan 0.000 0.489 13 D N 0.722 121.131 120.400 0.014 0.000 2.411 13 D HA 0.278 4.918 4.640 0.001 0.000 0.239 13 D C -1.468 174.848 176.300 0.026 0.000 1.307 13 D CA -0.040 54.020 54.000 0.100 0.000 0.930 13 D CB 0.951 41.834 40.800 0.139 0.000 1.395 13 D HN -0.146 nan 8.370 nan 0.000 0.536 14 I N 3.096 123.666 120.570 -0.000 0.000 2.378 14 I HA 0.371 4.542 4.170 0.001 0.000 0.291 14 I C 0.948 177.046 176.117 -0.032 0.000 0.992 14 I CA -0.535 60.746 61.300 -0.031 0.000 1.154 14 I CB 1.791 39.768 38.000 -0.038 0.000 1.315 14 I HN 0.346 nan 8.210 nan 0.000 0.448 15 R N 2.721 123.196 120.500 -0.041 0.000 2.613 15 R HA 0.276 4.616 4.340 0.001 0.000 0.361 15 R C -0.762 175.502 176.300 -0.060 0.000 1.072 15 R CA -0.347 55.721 56.100 -0.052 0.000 1.089 15 R CB 0.485 30.752 30.300 -0.055 0.000 1.343 15 R HN 0.572 nan 8.270 nan 0.000 0.571 16 D N -0.263 120.105 120.400 -0.054 0.000 2.859 16 D HA 0.099 4.740 4.640 0.001 0.000 0.223 16 D C 0.389 176.683 176.300 -0.009 0.000 1.218 16 D CA -0.683 53.288 54.000 -0.048 0.000 0.850 16 D CB 1.766 42.512 40.800 -0.089 0.000 1.656 16 D HN -0.191 nan 8.370 nan 0.000 0.484 17 K N 1.529 121.946 120.400 0.028 0.000 2.057 17 K HA -0.142 4.178 4.320 0.001 0.000 0.207 17 K C 1.055 177.716 176.600 0.102 0.000 1.049 17 K CA 1.478 57.827 56.287 0.104 0.000 0.931 17 K CB 0.165 32.735 32.500 0.115 0.000 0.714 17 K HN 0.529 nan 8.250 nan 0.000 0.440 18 E N -0.299 119.916 120.200 0.025 0.000 2.152 18 E HA -0.129 4.221 4.350 0.001 0.000 0.192 18 E C 1.896 178.461 176.600 -0.058 0.000 0.983 18 E CA 0.770 57.165 56.400 -0.008 0.000 0.818 18 E CB -0.005 29.678 29.700 -0.028 0.000 0.758 18 E HN 0.410 nan 8.360 nan 0.000 0.467 19 A N 0.889 123.662 122.820 -0.077 0.000 1.930 19 A HA -0.200 4.120 4.320 0.001 0.000 0.217 19 A C 2.018 179.537 177.584 -0.108 0.000 1.175 19 A CA 1.172 53.142 52.037 -0.113 0.000 0.627 19 A CB -0.689 18.245 19.000 -0.110 0.000 0.815 19 A HN 0.409 nan 8.150 nan 0.000 0.443 20 Y N 1.015 121.206 120.300 -0.183 0.000 2.128 20 Y HA -0.210 4.340 4.550 0.000 0.000 0.284 20 Y C 2.234 178.020 175.900 -0.190 0.000 1.154 20 Y CA 2.195 60.156 58.100 -0.231 0.000 1.149 20 Y CB -0.118 38.128 38.460 -0.356 0.000 0.976 20 Y HN 0.321 nan 8.280 nan 0.000 0.505 21 E N 0.157 120.229 120.200 -0.213 0.000 2.110 21 E HA -0.197 4.153 4.350 0.001 0.000 0.193 21 E C 2.167 178.563 176.600 -0.341 0.000 0.988 21 E CA 1.264 57.500 56.400 -0.272 0.000 0.804 21 E CB -0.624 29.041 29.700 -0.059 0.000 0.745 21 E HN 0.503 nan 8.360 nan 0.000 0.458 22 L N 0.811 121.828 121.223 -0.342 0.000 2.044 22 L HA 0.025 4.366 4.340 0.001 0.000 0.205 22 L C 2.212 178.677 176.870 -0.675 0.000 1.075 22 L CA 1.919 56.442 54.840 -0.528 0.000 0.747 22 L CB -0.836 40.914 42.059 -0.514 0.000 0.903 22 L HN 0.026 nan 8.230 nan 0.000 0.435 23 A N -0.714 121.851 122.820 -0.425 0.000 1.978 23 A HA -0.198 4.122 4.320 0.001 0.000 0.220 23 A C 2.193 179.734 177.584 -0.072 0.000 1.170 23 A CA 1.553 53.496 52.037 -0.156 0.000 0.636 23 A CB -0.545 18.354 19.000 -0.168 0.000 0.810 23 A HN 0.387 nan 8.150 nan 0.000 0.448 24 K N 0.114 120.318 120.400 -0.326 0.000 2.280 24 K HA -0.120 4.201 4.320 0.001 0.000 0.202 24 K C 1.474 178.018 176.600 -0.094 0.000 1.047 24 K CA 1.314 57.446 56.287 -0.258 0.000 0.942 24 K CB -0.224 31.990 32.500 -0.477 0.000 0.739 24 K HN 0.729 nan 8.250 nan 0.000 0.457 25 E N -1.300 118.803 120.200 -0.161 0.000 2.371 25 E HA -0.099 4.252 4.350 0.001 0.000 0.194 25 E C 1.005 177.785 176.600 0.300 0.000 1.012 25 E CA 0.412 56.797 56.400 -0.025 0.000 0.860 25 E CB 0.116 29.716 29.700 -0.167 0.000 0.811 25 E HN 0.347 nan 8.360 nan 0.000 0.502 26 W N -0.610 120.761 121.300 0.119 0.000 2.975 26 W HA 0.311 4.972 4.660 0.001 0.000 0.316 26 W C 0.100 176.391 176.519 -0.380 0.000 1.131 26 W CA -0.477 56.858 57.345 -0.017 0.000 1.624 26 W CB 0.073 29.570 29.460 0.062 0.000 1.038 26 W HN -0.151 nan 8.180 nan 0.000 0.571 27 F N 0.729 120.784 119.950 0.175 0.000 2.593 27 F HA 0.207 4.734 4.527 0.000 0.000 0.320 27 F C 1.575 177.423 175.800 0.080 0.000 1.060 27 F CA -1.278 56.795 58.000 0.121 0.000 0.940 27 F CB 1.150 40.207 39.000 0.094 0.000 1.268 27 F HN -0.302 nan 8.300 nan 0.000 0.475 28 D N 0.446 120.995 120.400 0.248 0.000 2.178 28 D HA -0.127 4.513 4.640 0.001 0.000 0.202 28 D C -0.011 176.365 176.300 0.128 0.000 0.974 28 D CA 1.218 55.300 54.000 0.137 0.000 0.841 28 D CB 0.409 41.258 40.800 0.080 0.000 0.953 28 D HN 0.669 nan 8.370 nan 0.000 0.478 29 E N -0.428 119.870 120.200 0.164 0.000 2.331 29 E HA 0.426 4.777 4.350 0.001 0.000 0.275 29 E C -1.854 174.791 176.600 0.075 0.000 0.895 29 E CA -0.761 55.700 56.400 0.102 0.000 0.753 29 E CB 2.490 32.234 29.700 0.074 0.000 1.216 29 E HN -0.184 nan 8.360 nan 0.000 0.434 30 V N 3.742 123.680 119.914 0.040 0.000 2.577 30 V HA 0.395 4.516 4.120 0.001 0.000 0.303 30 V C -0.607 175.512 176.094 0.042 0.000 1.042 30 V CA -0.816 61.477 62.300 -0.011 0.000 0.872 30 V CB 1.820 33.607 31.823 -0.061 0.000 0.998 30 V HN 0.553 nan 8.190 nan 0.000 0.423 31 V N 5.364 125.276 119.914 -0.003 0.000 2.427 31 V HA 0.469 4.589 4.120 0.001 0.000 0.286 31 V C -0.089 175.998 176.094 -0.011 0.000 1.034 31 V CA -0.589 61.714 62.300 0.005 0.000 0.893 31 V CB 1.916 33.749 31.823 0.016 0.000 0.982 31 V HN 0.606 nan 8.190 nan 0.000 0.452 32 V N 3.919 123.798 119.914 -0.058 0.000 2.394 32 V HA 0.367 4.487 4.120 0.001 0.000 0.282 32 V C 0.344 176.419 176.094 -0.032 0.000 1.031 32 V CA -0.211 62.031 62.300 -0.097 0.000 0.881 32 V CB 1.850 33.506 31.823 -0.280 0.000 0.982 32 V HN 0.912 nan 8.190 nan 0.000 0.451 33 S N 5.962 121.655 115.700 -0.012 0.000 2.457 33 S HA 0.552 5.022 4.470 0.001 0.000 0.289 33 S C -0.295 174.264 174.600 -0.068 0.000 1.163 33 S CA -0.431 57.761 58.200 -0.013 0.000 1.078 33 S CB 0.583 63.838 63.200 0.092 0.000 0.987 33 S HN 0.435 nan 8.310 nan 0.000 0.482 34 I N 3.583 124.086 120.570 -0.112 0.000 2.312 34 I HA 0.314 4.484 4.170 0.001 0.000 0.290 34 I C 0.414 176.273 176.117 -0.430 0.000 1.008 34 I CA -0.544 60.596 61.300 -0.266 0.000 1.226 34 I CB 0.982 38.832 38.000 -0.250 0.000 1.371 34 I HN 0.559 nan 8.210 nan 0.000 0.468 35 K N 6.480 126.605 120.400 -0.459 0.000 2.298 35 K HA 0.504 4.825 4.320 0.001 0.000 0.280 35 K C -1.580 174.616 176.600 -0.674 0.000 1.032 35 K CA 0.018 56.073 56.287 -0.387 0.000 0.958 35 K CB 0.684 33.051 32.500 -0.222 0.000 0.978 35 K HN 0.312 nan 8.250 nan 0.000 0.472 36 F N 2.501 122.400 119.950 -0.086 0.000 2.601 36 F HA 0.275 4.802 4.527 0.000 0.000 0.309 36 F C 0.358 176.120 175.800 -0.063 0.000 1.089 36 F CA -0.816 57.132 58.000 -0.087 0.000 0.940 36 F CB 2.246 41.171 39.000 -0.125 0.000 1.273 36 F HN 0.594 nan 8.300 nan 0.000 0.450 37 N N -0.161 118.622 118.700 0.138 0.000 2.503 37 N HA 0.051 4.792 4.740 0.001 0.000 0.210 37 N C 0.999 176.543 175.510 0.055 0.000 1.077 37 N CA 0.197 53.288 53.050 0.067 0.000 0.855 37 N CB 0.462 38.966 38.487 0.029 0.000 1.323 37 N HN 0.475 nan 8.380 nan 0.000 0.452 38 E N 0.370 120.607 120.200 0.061 0.000 2.228 38 E HA 0.251 4.602 4.350 0.001 0.000 0.197 38 E C -0.266 176.344 176.600 0.016 0.000 0.909 38 E CA 0.726 57.147 56.400 0.033 0.000 0.911 38 E CB 0.791 30.508 29.700 0.028 0.000 0.887 38 E HN 0.306 nan 8.360 nan 0.000 0.481 39 E N 0.305 120.513 120.200 0.013 0.000 2.356 39 E HA 0.394 4.745 4.350 0.001 0.000 0.275 39 E C -1.261 175.213 176.600 -0.209 0.000 0.904 39 E CA -0.522 55.843 56.400 -0.058 0.000 0.757 39 E CB 3.285 32.965 29.700 -0.032 0.000 1.232 39 E HN -0.216 nan 8.360 nan 0.000 0.442 40 V N 2.304 121.970 119.914 -0.413 0.000 2.406 40 V HA 0.080 4.201 4.120 0.001 0.000 0.272 40 V C -0.157 175.532 176.094 -0.676 0.000 1.043 40 V CA -0.323 61.343 62.300 -1.057 0.000 0.915 40 V CB 1.145 32.312 31.823 -1.094 0.000 0.988 40 V HN 0.616 nan 8.190 nan 0.000 0.466 41 D N 4.401 124.366 120.400 -0.725 0.000 2.339 41 D HA 0.125 4.766 4.640 0.001 0.000 0.241 41 D C 0.925 177.130 176.300 -0.158 0.000 1.183 41 D CA -0.425 53.453 54.000 -0.203 0.000 0.859 41 D CB 1.559 42.389 40.800 0.051 0.000 1.067 41 D HN 0.461 nan 8.370 nan 0.000 0.484 42 K N 3.308 123.701 120.400 -0.011 0.000 2.103 42 K HA -0.157 4.164 4.320 0.001 0.000 0.207 42 K C 1.369 178.003 176.600 0.056 0.000 1.048 42 K CA 1.460 57.805 56.287 0.096 0.000 0.930 42 K CB 0.184 32.773 32.500 0.148 0.000 0.716 42 K HN 0.334 nan 8.250 nan 0.000 0.444 43 E N 0.420 120.643 120.200 0.038 0.000 2.072 43 E HA -0.151 4.199 4.350 0.001 0.000 0.190 43 E C 1.881 178.502 176.600 0.034 0.000 0.982 43 E CA 0.968 57.390 56.400 0.036 0.000 0.803 43 E CB -0.163 29.551 29.700 0.024 0.000 0.755 43 E HN 0.390 nan 8.360 nan 0.000 0.453 44 K N 0.661 121.090 120.400 0.049 0.000 2.147 44 K HA -0.086 4.235 4.320 0.001 0.000 0.205 44 K C 2.200 178.834 176.600 0.056 0.000 1.049 44 K CA 0.737 57.061 56.287 0.061 0.000 0.936 44 K CB -0.006 32.580 32.500 0.143 0.000 0.722 44 K HN 0.037 nan 8.250 nan 0.000 0.446 45 L N 0.043 121.296 121.223 0.051 0.000 2.049 45 L HA -0.064 4.277 4.340 0.001 0.000 0.203 45 L C 2.726 179.668 176.870 0.120 0.000 1.074 45 L CA 0.995 55.853 54.840 0.030 0.000 0.749 45 L CB -0.487 41.430 42.059 -0.238 0.000 0.907 45 L HN 0.212 nan 8.230 nan 0.000 0.439 46 R N 0.941 121.516 120.500 0.125 0.000 2.134 46 R HA -0.271 4.069 4.340 0.001 0.000 0.248 46 R C 2.177 178.517 176.300 0.065 0.000 1.143 46 R CA 2.467 58.646 56.100 0.132 0.000 0.957 46 R CB -0.276 30.079 30.300 0.092 0.000 0.867 46 R HN 0.612 nan 8.270 nan 0.000 0.441 47 E N -0.273 119.937 120.200 0.017 0.000 2.072 47 E HA -0.143 4.207 4.350 0.001 0.000 0.191 47 E C 1.979 178.529 176.600 -0.084 0.000 0.985 47 E CA 0.996 57.374 56.400 -0.037 0.000 0.801 47 E CB -0.363 29.301 29.700 -0.061 0.000 0.750 47 E HN 0.434 nan 8.360 nan 0.000 0.452 48 A N 1.942 124.716 122.820 -0.078 0.000 1.917 48 A HA -0.215 4.106 4.320 0.001 0.000 0.219 48 A C 2.300 179.864 177.584 -0.035 0.000 1.182 48 A CA 1.727 53.685 52.037 -0.131 0.000 0.633 48 A CB -0.578 18.411 19.000 -0.018 0.000 0.819 48 A HN 0.158 nan 8.150 nan 0.000 0.448 49 R N -0.796 119.736 120.500 0.054 0.000 2.082 49 R HA -0.151 4.190 4.340 0.001 0.000 0.234 49 R C 2.414 178.722 176.300 0.014 0.000 1.136 49 R CA 1.588 57.717 56.100 0.049 0.000 0.935 49 R CB -0.336 29.991 30.300 0.046 0.000 0.842 49 R HN 0.368 nan 8.270 nan 0.000 0.430 50 K N 1.316 121.715 120.400 -0.002 0.000 2.032 50 K HA -0.218 4.103 4.320 0.001 0.000 0.209 50 K C 1.827 178.417 176.600 -0.017 0.000 1.048 50 K CA 1.726 58.007 56.287 -0.009 0.000 0.927 50 K CB -0.187 32.304 32.500 -0.015 0.000 0.712 50 K HN 0.266 nan 8.250 nan 0.000 0.441 51 E N -0.787 119.370 120.200 -0.071 0.000 1.996 51 E HA -0.178 4.172 4.350 0.001 0.000 0.197 51 E C 2.146 178.746 176.600 0.000 0.000 1.002 51 E CA 1.277 57.606 56.400 -0.118 0.000 0.840 51 E CB -0.364 29.131 29.700 -0.342 0.000 0.786 51 E HN 0.440 nan 8.360 nan 0.000 0.469 52 Y N -0.444 119.803 120.300 -0.088 0.000 2.314 52 Y HA -0.048 4.503 4.550 0.001 0.000 0.293 52 Y C 1.930 177.818 175.900 -0.020 0.000 1.129 52 Y CA 0.041 58.068 58.100 -0.122 0.000 1.201 52 Y CB 0.428 38.718 38.460 -0.282 0.000 0.999 52 Y HN 0.562 nan 8.280 nan 0.000 0.541 53 G N 0.008 108.890 108.800 0.137 0.000 4.890 53 G HA2 -0.296 3.665 3.960 0.001 0.000 0.221 53 G HA3 -0.296 3.665 3.960 0.001 0.000 0.221 53 G C -0.145 174.787 174.900 0.052 0.000 1.472 53 G CA -0.002 45.145 45.100 0.078 0.000 0.962 53 G HN 0.145 nan 8.290 nan 0.000 0.671 54 K N 1.224 121.665 120.400 0.068 0.000 2.263 54 K HA 0.659 4.980 4.320 0.001 0.000 0.272 54 K C -0.042 176.585 176.600 0.046 0.000 1.033 54 K CA 0.083 56.390 56.287 0.033 0.000 0.884 54 K CB 2.028 34.543 32.500 0.025 0.000 1.107 54 K HN 1.254 nan 8.250 nan 0.000 0.460 55 V N -0.471 119.477 119.914 0.057 0.000 2.789 55 V HA 0.949 5.070 4.120 0.001 0.000 0.311 55 V C -0.732 175.393 176.094 0.050 0.000 1.073 55 V CA -1.154 61.193 62.300 0.078 0.000 0.921 55 V CB 1.887 33.807 31.823 0.161 0.000 1.009 55 V HN 0.657 nan 8.190 nan 0.000 0.426 56 A N 4.663 127.432 122.820 -0.086 0.000 2.340 56 A HA 0.895 5.216 4.320 0.001 0.000 0.331 56 A C -0.436 177.021 177.584 -0.212 0.000 1.140 56 A CA -0.881 50.982 52.037 -0.291 0.000 0.801 56 A CB 1.105 19.584 19.000 -0.868 0.000 1.234 56 A HN 0.967 nan 8.150 nan 0.000 0.469 57 I N 2.119 122.561 120.570 -0.214 0.000 2.312 57 I HA 0.162 4.332 4.170 0.001 0.000 0.291 57 I C -0.578 175.497 176.117 -0.070 0.000 1.031 57 I CA -0.286 60.947 61.300 -0.112 0.000 1.293 57 I CB 1.092 38.949 38.000 -0.238 0.000 1.403 57 I HN 0.514 nan 8.210 nan 0.000 0.484 58 L N 8.931 130.166 121.223 0.021 0.000 2.264 58 L HA 0.434 4.775 4.340 0.001 0.000 0.287 58 L C -0.679 176.240 176.870 0.081 0.000 1.039 58 L CA -0.065 54.816 54.840 0.068 0.000 0.829 58 L CB 0.545 42.639 42.059 0.059 0.000 1.211 58 L HN 0.419 nan 8.230 nan 0.000 0.427 59 L N 4.257 125.527 121.223 0.078 0.000 2.281 59 L HA 0.386 4.726 4.340 0.001 0.000 0.285 59 L C 0.462 177.354 176.870 0.036 0.000 1.074 59 L CA -0.145 54.734 54.840 0.065 0.000 0.817 59 L CB 1.234 43.321 42.059 0.047 0.000 1.168 59 L HN 0.667 nan 8.230 nan 0.000 0.434 60 S N 4.337 120.051 115.700 0.023 0.000 2.422 60 S HA 0.247 4.717 4.470 0.001 0.000 0.308 60 S C 0.298 174.894 174.600 -0.005 0.000 1.097 60 S CA -0.594 57.602 58.200 -0.006 0.000 1.099 60 S CB 0.100 63.286 63.200 -0.022 0.000 0.976 60 S HN 0.746 nan 8.310 nan 0.000 0.471 61 N N 2.896 121.586 118.700 -0.016 0.000 2.705 61 N HA -0.097 4.643 4.740 0.001 0.000 0.255 61 N C -2.504 173.008 175.510 0.003 0.000 1.008 61 N CA 0.732 53.774 53.050 -0.013 0.000 0.742 61 N CB -1.036 37.440 38.487 -0.019 0.000 0.906 61 N HN 0.556 nan 8.380 nan 0.000 0.541 62 P HA 0.177 nan 4.420 nan 0.000 0.276 62 P C 0.134 177.452 177.300 0.029 0.000 1.252 62 P CA -0.143 62.973 63.100 0.027 0.000 0.802 62 P CB 1.297 33.020 31.700 0.039 0.000 1.035 63 K N 1.343 121.759 120.400 0.027 0.000 2.098 63 K HA 0.234 4.555 4.320 0.001 0.000 0.257 63 K C -1.673 174.955 176.600 0.047 0.000 0.999 63 K CA -1.630 54.667 56.287 0.017 0.000 0.924 63 K CB 0.042 32.543 32.500 0.002 0.000 1.028 63 K HN 0.214 nan 8.250 nan 0.000 0.466 64 P HA -0.249 nan 4.420 nan 0.000 0.216 64 P C 1.254 178.646 177.300 0.154 0.000 1.153 64 P CA 1.557 64.692 63.100 0.057 0.000 0.858 64 P CB 0.136 31.621 31.700 -0.358 0.000 0.789 65 S N -0.673 115.054 115.700 0.046 0.000 2.383 65 S HA -0.196 4.275 4.470 0.001 0.000 0.229 65 S C 1.980 176.626 174.600 0.078 0.000 1.030 65 S CA 1.136 59.372 58.200 0.060 0.000 1.002 65 S CB -1.703 61.507 63.200 0.017 0.000 0.829 65 S HN 0.091 nan 8.310 nan 0.000 0.467 66 L N 1.118 122.380 121.223 0.065 0.000 2.056 66 L HA -0.049 4.291 4.340 0.001 0.000 0.207 66 L C 2.511 179.421 176.870 0.067 0.000 1.078 66 L CA 1.286 56.156 54.840 0.050 0.000 0.749 66 L CB -0.389 41.690 42.059 0.034 0.000 0.901 66 L HN 0.260 nan 8.230 nan 0.000 0.433 67 V N -0.036 119.939 119.914 0.103 0.000 2.295 67 V HA -0.312 3.809 4.120 0.001 0.000 0.246 67 V C 2.676 178.811 176.094 0.068 0.000 1.049 67 V CA 2.127 64.478 62.300 0.085 0.000 1.024 67 V CB -0.788 31.104 31.823 0.114 0.000 0.648 67 V HN 0.501 nan 8.190 nan 0.000 0.447 68 R N 0.071 120.651 120.500 0.135 0.000 2.083 68 R HA -0.245 4.095 4.340 0.001 0.000 0.237 68 R C 2.175 178.513 176.300 0.063 0.000 1.137 68 R CA 2.434 58.593 56.100 0.098 0.000 0.951 68 R CB -0.516 29.895 30.300 0.184 0.000 0.851 68 R HN 0.607 nan 8.270 nan 0.000 0.434 69 D N -0.839 119.602 120.400 0.067 0.000 2.104 69 D HA -0.132 4.509 4.640 0.001 0.000 0.194 69 D C 1.519 177.867 176.300 0.080 0.000 0.994 69 D CA 2.122 56.153 54.000 0.052 0.000 0.830 69 D CB -0.041 40.787 40.800 0.046 0.000 0.959 69 D HN 0.213 nan 8.370 nan 0.000 0.452 70 T N -0.201 114.419 114.554 0.111 0.000 2.708 70 T HA -0.169 4.182 4.350 0.001 0.000 0.266 70 T C 2.123 176.935 174.700 0.188 0.000 1.037 70 T CA 2.024 64.244 62.100 0.200 0.000 1.146 70 T CB -0.622 68.282 68.868 0.059 0.000 0.865 70 T HN 0.237 nan 8.240 nan 0.000 0.435 71 V N 0.422 120.389 119.914 0.088 0.000 2.720 71 V HA -0.184 3.937 4.120 0.001 0.000 0.256 71 V C 2.058 178.183 176.094 0.051 0.000 1.082 71 V CA 1.384 63.721 62.300 0.062 0.000 1.101 71 V CB -0.967 30.861 31.823 0.009 0.000 0.693 71 V HN 0.456 nan 8.190 nan 0.000 0.479 72 Q N 0.281 120.102 119.800 0.035 0.000 2.061 72 Q HA -0.013 4.327 4.340 0.001 0.000 0.195 72 Q C 2.377 178.350 176.000 -0.046 0.000 0.967 72 Q CA 1.250 57.051 55.803 -0.003 0.000 0.829 72 Q CB -0.149 28.582 28.738 -0.012 0.000 0.900 72 Q HN 0.607 nan 8.270 nan 0.000 0.450 73 K N 0.590 120.928 120.400 -0.103 0.000 1.965 73 K HA -0.075 4.246 4.320 0.001 0.000 0.214 73 K C 0.413 176.785 176.600 -0.380 0.000 1.046 73 K CA 0.962 57.039 56.287 -0.350 0.000 0.944 73 K CB -0.130 31.956 32.500 -0.691 0.000 0.726 73 K HN 0.057 nan 8.250 nan 0.000 0.441 74 F N 2.162 122.113 119.950 0.002 0.000 2.567 74 F HA 0.174 4.702 4.527 0.000 0.000 0.352 74 F C 1.079 176.949 175.800 0.116 0.000 1.229 74 F CA -0.174 57.881 58.000 0.093 0.000 1.228 74 F CB 0.309 39.318 39.000 0.015 0.000 1.568 74 F HN -0.095 nan 8.300 nan 0.000 0.634 75 K N 0.162 120.666 120.400 0.174 0.000 2.305 75 K HA -0.065 4.255 4.320 0.001 0.000 0.199 75 K C 1.886 178.544 176.600 0.096 0.000 1.047 75 K CA 1.110 57.462 56.287 0.109 0.000 0.976 75 K CB 0.077 32.603 32.500 0.043 0.000 0.765 75 K HN 0.520 nan 8.250 nan 0.000 0.474 76 S N -0.321 115.436 115.700 0.095 0.000 2.593 76 S HA 0.036 4.506 4.470 0.001 0.000 0.217 76 S C 0.203 174.729 174.600 -0.123 0.000 0.966 76 S CA -0.307 57.867 58.200 -0.044 0.000 0.914 76 S CB -0.179 62.940 63.200 -0.135 0.000 0.776 76 S HN 0.083 nan 8.310 nan 0.000 0.523 77 Y N 1.158 121.488 120.300 0.049 0.000 2.361 77 Y HA 0.559 5.109 4.550 0.001 0.000 0.332 77 Y C 0.321 176.196 175.900 -0.042 0.000 1.101 77 Y CA -1.247 56.852 58.100 -0.001 0.000 1.137 77 Y CB 0.916 39.372 38.460 -0.007 0.000 1.207 77 Y HN 0.039 nan 8.280 nan 0.000 0.463 78 L N 4.341 125.594 121.223 0.050 0.000 2.426 78 L HA 0.258 4.599 4.340 0.001 0.000 0.271 78 L C -0.531 176.251 176.870 -0.147 0.000 1.169 78 L CA 0.170 54.969 54.840 -0.067 0.000 0.836 78 L CB 0.353 42.291 42.059 -0.201 0.000 1.112 78 L HN 0.499 nan 8.230 nan 0.000 0.465 79 I N 3.193 123.723 120.570 -0.066 0.000 2.418 79 I HA 0.334 4.504 4.170 0.001 0.000 0.287 79 I C -0.807 175.388 176.117 0.130 0.000 1.008 79 I CA -0.426 60.852 61.300 -0.038 0.000 1.104 79 I CB 1.137 39.153 38.000 0.026 0.000 1.264 79 I HN 0.435 nan 8.210 nan 0.000 0.438 80 Y N 4.841 125.161 120.300 0.035 0.000 2.446 80 Y HA 0.686 5.237 4.550 0.001 0.000 0.338 80 Y C -0.173 175.730 175.900 0.005 0.000 1.055 80 Y CA -1.372 56.749 58.100 0.035 0.000 1.101 80 Y CB 2.575 41.063 38.460 0.048 0.000 1.221 80 Y HN 0.144 nan 8.280 nan 0.000 0.460 81 V N 2.637 122.639 119.914 0.147 0.000 2.588 81 V HA 0.274 4.395 4.120 0.001 0.000 0.304 81 V C -0.743 175.336 176.094 -0.025 0.000 1.042 81 V CA -0.892 61.437 62.300 0.049 0.000 0.877 81 V CB 1.854 33.690 31.823 0.021 0.000 0.996 81 V HN 0.769 nan 8.190 nan 0.000 0.425 82 E N 2.347 122.524 120.200 -0.039 0.000 2.185 82 E HA 0.668 5.019 4.350 0.001 0.000 0.261 82 E C -1.005 175.542 176.600 -0.087 0.000 0.879 82 E CA -0.162 56.176 56.400 -0.103 0.000 0.756 82 E CB 2.055 31.695 29.700 -0.100 0.000 1.152 82 E HN 0.633 nan 8.360 nan 0.000 0.416 83 S N 2.263 117.895 115.700 -0.113 0.000 2.550 83 S HA 0.239 4.709 4.470 0.001 0.000 0.270 83 S C -0.651 173.885 174.600 -0.107 0.000 1.145 83 S CA -0.769 57.380 58.200 -0.084 0.000 0.852 83 S CB 0.856 64.025 63.200 -0.050 0.000 1.119 83 S HN 0.644 nan 8.310 nan 0.000 0.465 84 N N 1.978 120.628 118.700 -0.083 0.000 2.204 84 N HA 0.125 4.866 4.740 0.001 0.000 0.219 84 N C -0.842 174.631 175.510 -0.062 0.000 1.151 84 N CA -0.253 52.747 53.050 -0.084 0.000 0.867 84 N CB 0.321 38.766 38.487 -0.069 0.000 1.043 84 N HN 0.533 nan 8.380 nan 0.000 0.516 85 D N 1.231 121.601 120.400 -0.051 0.000 2.392 85 D HA 0.102 4.742 4.640 0.001 0.000 0.228 85 D C 0.975 177.255 176.300 -0.033 0.000 1.074 85 D CA -0.607 53.371 54.000 -0.036 0.000 0.838 85 D CB 1.518 42.303 40.800 -0.024 0.000 1.067 85 D HN -0.094 nan 8.370 nan 0.000 0.511 86 L N 5.277 126.480 121.223 -0.035 0.000 2.129 86 L HA -0.127 4.213 4.340 0.001 0.000 0.212 86 L C 2.380 179.244 176.870 -0.010 0.000 1.087 86 L CA 1.669 56.491 54.840 -0.030 0.000 0.757 86 L CB -0.435 41.606 42.059 -0.030 0.000 0.896 86 L HN 0.497 nan 8.230 nan 0.000 0.434 87 R N -1.316 119.180 120.500 -0.007 0.000 2.081 87 R HA -0.125 4.215 4.340 0.001 0.000 0.235 87 R C 1.985 178.310 176.300 0.042 0.000 1.131 87 R CA 1.864 57.967 56.100 0.005 0.000 0.960 87 R CB -0.269 30.020 30.300 -0.018 0.000 0.856 87 R HN 0.308 nan 8.270 nan 0.000 0.436 88 V N 1.152 121.086 119.914 0.034 0.000 2.453 88 V HA -0.193 3.928 4.120 0.001 0.000 0.247 88 V C 2.350 178.490 176.094 0.077 0.000 1.048 88 V CA 1.567 63.913 62.300 0.077 0.000 1.049 88 V CB -0.301 31.546 31.823 0.040 0.000 0.672 88 V HN 0.310 nan 8.190 nan 0.000 0.457 89 I N -0.222 120.360 120.570 0.020 0.000 2.142 89 I HA -0.261 3.909 4.170 0.001 0.000 0.240 89 I C 2.762 178.885 176.117 0.009 0.000 1.078 89 I CA 1.814 63.108 61.300 -0.010 0.000 1.343 89 I CB -0.436 37.536 38.000 -0.047 0.000 1.046 89 I HN 0.195 nan 8.210 nan 0.000 0.405 90 R N 0.077 120.593 120.500 0.027 0.000 2.083 90 R HA -0.264 4.076 4.340 0.001 0.000 0.237 90 R C 2.577 178.922 176.300 0.075 0.000 1.137 90 R CA 2.000 58.122 56.100 0.036 0.000 0.951 90 R CB -0.506 29.818 30.300 0.040 0.000 0.851 90 R HN 0.302 nan 8.270 nan 0.000 0.434 91 Y N 1.067 121.356 120.300 -0.019 0.000 2.181 91 Y HA -0.166 4.385 4.550 0.001 0.000 0.288 91 Y C 2.320 178.217 175.900 -0.005 0.000 1.146 91 Y CA 1.888 59.981 58.100 -0.011 0.000 1.164 91 Y CB -0.307 38.147 38.460 -0.011 0.000 0.982 91 Y HN 0.060 nan 8.280 nan 0.000 0.515 92 S N 0.383 116.043 115.700 -0.067 0.000 2.382 92 S HA -0.181 4.289 4.470 0.001 0.000 0.228 92 S C 2.095 176.617 174.600 -0.131 0.000 1.027 92 S CA 1.638 59.755 58.200 -0.139 0.000 0.991 92 S CB -0.490 62.690 63.200 -0.033 0.000 0.823 92 S HN 0.490 nan 8.310 nan 0.000 0.469 93 I N 1.610 122.133 120.570 -0.077 0.000 2.226 93 I HA -0.157 4.014 4.170 0.001 0.000 0.245 93 I C 2.549 178.620 176.117 -0.077 0.000 1.100 93 I CA 1.104 62.370 61.300 -0.057 0.000 1.374 93 I CB -0.323 37.656 38.000 -0.036 0.000 1.057 93 I HN 0.221 nan 8.210 nan 0.000 0.413 94 E N 0.936 121.076 120.200 -0.101 0.000 2.153 94 E HA -0.179 4.171 4.350 0.001 0.000 0.194 94 E C 1.909 178.413 176.600 -0.161 0.000 0.988 94 E CA 0.897 57.237 56.400 -0.100 0.000 0.811 94 E CB -0.133 29.534 29.700 -0.055 0.000 0.746 94 E HN 0.426 nan 8.360 nan 0.000 0.466 95 K N -0.325 119.902 120.400 -0.289 0.000 2.486 95 K HA 0.007 4.327 4.320 0.001 0.000 0.194 95 K C 0.968 177.490 176.600 -0.131 0.000 1.033 95 K CA 0.693 56.815 56.287 -0.275 0.000 1.004 95 K CB 0.307 32.542 32.500 -0.442 0.000 0.798 95 K HN 0.247 nan 8.250 nan 0.000 0.495 96 G N 2.303 111.048 108.800 -0.091 0.000 2.212 96 G HA2 -0.248 3.712 3.960 0.001 0.000 0.255 96 G HA3 -0.248 3.712 3.960 0.001 0.000 0.255 96 G C 0.326 175.223 174.900 -0.004 0.000 1.062 96 G CA 0.333 45.414 45.100 -0.033 0.000 0.815 96 G HN 0.205 nan 8.290 nan 0.000 0.497 97 V N -3.063 116.846 119.914 -0.008 0.000 3.432 97 V HA 0.352 4.472 4.120 0.001 0.000 0.304 97 V C 1.359 177.504 176.094 0.084 0.000 1.107 97 V CA 0.746 63.068 62.300 0.038 0.000 1.153 97 V CB 0.800 32.646 31.823 0.039 0.000 1.072 97 V HN 0.203 nan 8.190 nan 0.000 0.485 98 D N 1.458 121.944 120.400 0.144 0.000 2.194 98 D HA 0.269 4.910 4.640 0.001 0.000 0.204 98 D C 0.681 177.121 176.300 0.234 0.000 0.964 98 D CA 1.886 56.003 54.000 0.194 0.000 0.846 98 D CB 0.615 41.555 40.800 0.234 0.000 0.962 98 D HN 0.940 nan 8.370 nan 0.000 0.490 99 A N 0.356 123.333 122.820 0.260 0.000 2.589 99 A HA 0.506 4.827 4.320 0.001 0.000 0.296 99 A C -1.492 176.119 177.584 0.045 0.000 1.062 99 A CA -0.605 51.525 52.037 0.156 0.000 0.686 99 A CB 1.655 20.753 19.000 0.164 0.000 1.282 99 A HN -0.057 nan 8.150 nan 0.000 0.404 100 I N 2.222 122.750 120.570 -0.070 0.000 2.362 100 I HA 0.402 4.573 4.170 0.001 0.000 0.289 100 I C -0.472 175.473 176.117 -0.288 0.000 0.994 100 I CA -0.329 60.884 61.300 -0.145 0.000 1.158 100 I CB 1.049 38.956 38.000 -0.155 0.000 1.315 100 I HN 0.502 nan 8.210 nan 0.000 0.451 101 I N 4.791 125.178 120.570 -0.306 0.000 2.354 101 I HA 0.186 4.356 4.170 0.001 0.000 0.292 101 I C 0.639 176.396 176.117 -0.600 0.000 0.989 101 I CA -0.468 60.574 61.300 -0.430 0.000 1.188 101 I CB 1.367 39.190 38.000 -0.294 0.000 1.342 101 I HN 0.593 nan 8.210 nan 0.000 0.457 102 S N 6.527 121.654 115.700 -0.955 0.000 3.336 102 S HA -0.100 4.370 4.470 0.001 0.000 0.362 102 S C -1.303 172.423 174.600 -1.456 0.000 0.941 102 S CA 0.003 57.176 58.200 -1.712 0.000 1.297 102 S CB -0.912 61.688 63.200 -0.998 0.000 0.915 102 S HN 0.663 nan 8.310 nan 0.000 0.527 103 P HA -0.091 nan 4.420 nan 0.000 0.228 103 P C 1.202 178.256 177.300 -0.411 0.000 1.151 103 P CA 1.144 63.900 63.100 -0.573 0.000 0.770 103 P CB -0.243 31.242 31.700 -0.358 0.000 0.786 104 W N -0.207 121.008 121.300 -0.142 0.000 2.678 104 W HA 0.207 4.867 4.660 0.001 0.000 0.256 104 W C 0.297 176.773 176.519 -0.072 0.000 1.280 104 W CA -0.372 56.888 57.345 -0.141 0.000 1.345 104 W CB -1.655 27.770 29.460 -0.057 0.000 1.118 104 W HN -0.387 nan 8.180 nan 0.000 0.629 105 V N 4.538 124.350 119.914 -0.171 0.000 2.599 105 V HA -0.093 4.027 4.120 0.001 0.000 0.300 105 V C 0.829 176.910 176.094 -0.021 0.000 1.034 105 V CA 0.376 62.668 62.300 -0.014 0.000 1.115 105 V CB -0.103 31.639 31.823 -0.135 0.000 0.934 105 V HN 0.447 nan 8.190 nan 0.000 0.485 106 N N 3.189 121.916 118.700 0.044 0.000 2.776 106 N HA -0.162 4.578 4.740 0.001 0.000 0.250 106 N C 0.118 175.630 175.510 0.003 0.000 1.112 106 N CA 1.016 54.079 53.050 0.023 0.000 0.733 106 N CB -0.488 37.993 38.487 -0.009 0.000 1.097 106 N HN 0.743 nan 8.380 nan 0.000 0.558 107 R N -0.242 120.259 120.500 0.001 0.000 2.905 107 R HA 0.389 4.730 4.340 0.001 0.000 0.260 107 R C 0.476 176.713 176.300 -0.104 0.000 1.086 107 R CA -0.821 55.237 56.100 -0.071 0.000 0.978 107 R CB 0.959 31.177 30.300 -0.137 0.000 1.215 107 R HN -0.195 nan 8.270 nan 0.000 0.480 108 K N 1.199 121.495 120.400 -0.173 0.000 2.514 108 K HA 0.169 4.490 4.320 0.001 0.000 0.207 108 K C -0.888 175.413 176.600 -0.499 0.000 1.035 108 K CA 0.146 56.349 56.287 -0.139 0.000 1.113 108 K CB 0.089 32.602 32.500 0.021 0.000 0.846 108 K HN 0.646 nan 8.250 nan 0.000 0.491 109 D N -3.156 116.700 120.400 -0.907 0.000 2.643 109 D HA 0.232 4.872 4.640 0.001 0.000 0.283 109 D C -2.554 173.268 176.300 -0.797 0.000 1.242 109 D CA -1.604 51.892 54.000 -0.840 0.000 0.863 109 D CB 1.091 41.717 40.800 -0.290 0.000 1.382 109 D HN -0.361 nan 8.370 nan 0.000 0.444 110 P HA 0.073 nan 4.420 nan 0.000 0.223 110 P C 1.069 178.427 177.300 0.096 0.000 1.144 110 P CA 2.197 65.294 63.100 -0.004 0.000 0.783 110 P CB 0.041 31.778 31.700 0.062 0.000 0.771 111 G N -0.959 107.813 108.800 -0.047 0.000 2.162 111 G HA2 -0.271 3.689 3.960 0.001 0.000 0.260 111 G HA3 -0.271 3.689 3.960 0.001 0.000 0.260 111 G C 0.080 174.957 174.900 -0.038 0.000 0.976 111 G CA 0.174 45.242 45.100 -0.054 0.000 0.655 111 G HN 0.514 nan 8.290 nan 0.000 0.533 112 I N 0.256 120.819 120.570 -0.011 0.000 2.841 112 I HA 0.598 4.768 4.170 0.001 0.000 0.298 112 I C -1.400 174.698 176.117 -0.032 0.000 1.304 112 I CA -0.612 60.676 61.300 -0.020 0.000 1.019 112 I CB 1.864 39.865 38.000 0.003 0.000 1.282 112 I HN 0.205 nan 8.210 nan 0.000 0.432 113 D N 3.187 123.556 120.400 -0.051 0.000 2.798 113 D HA 0.346 4.986 4.640 0.001 0.000 0.308 113 D C 0.569 176.802 176.300 -0.112 0.000 1.187 113 D CA -0.361 53.596 54.000 -0.072 0.000 1.033 113 D CB 0.600 41.397 40.800 -0.004 0.000 1.445 113 D HN 0.439 nan 8.370 nan 0.000 0.550 114 H N -0.725 118.334 119.070 -0.018 0.000 2.290 114 H HA -0.078 4.479 4.556 0.001 0.000 0.298 114 H C 1.976 177.152 175.328 -0.255 0.000 1.087 114 H CA 1.910 57.895 56.048 -0.106 0.000 1.291 114 H CB -0.131 29.629 29.762 -0.004 0.000 1.369 114 H HN 0.132 nan 8.280 nan 0.000 0.492 115 V N 1.496 121.403 119.914 -0.012 0.000 2.287 115 V HA -0.246 3.874 4.120 0.001 0.000 0.248 115 V C 2.905 178.939 176.094 -0.101 0.000 1.053 115 V CA 1.482 63.741 62.300 -0.067 0.000 1.027 115 V CB -0.702 31.106 31.823 -0.024 0.000 0.646 115 V HN 0.247 nan 8.190 nan 0.000 0.447 116 L N -0.080 121.095 121.223 -0.081 0.000 2.056 116 L HA -0.132 4.209 4.340 0.001 0.000 0.207 116 L C 2.737 179.546 176.870 -0.102 0.000 1.078 116 L CA 1.466 56.261 54.840 -0.075 0.000 0.749 116 L CB -0.798 41.228 42.059 -0.055 0.000 0.901 116 L HN 0.368 nan 8.230 nan 0.000 0.433 117 A N 0.182 122.913 122.820 -0.148 0.000 1.902 117 A HA -0.214 4.106 4.320 0.001 0.000 0.217 117 A C 2.321 179.781 177.584 -0.207 0.000 1.181 117 A CA 1.609 53.556 52.037 -0.149 0.000 0.623 117 A CB -0.318 18.602 19.000 -0.133 0.000 0.818 117 A HN 0.313 nan 8.150 nan 0.000 0.443 118 K N -1.008 119.177 120.400 -0.359 0.000 2.097 118 K HA -0.088 4.232 4.320 0.001 0.000 0.206 118 K C 1.884 178.416 176.600 -0.112 0.000 1.049 118 K CA 1.291 57.414 56.287 -0.274 0.000 0.933 118 K CB -0.322 32.000 32.500 -0.296 0.000 0.717 118 K HN 0.387 nan 8.250 nan 0.000 0.442 119 L N 1.173 122.339 121.223 -0.095 0.000 2.093 119 L HA -0.094 4.247 4.340 0.001 0.000 0.208 119 L C 2.088 178.940 176.870 -0.029 0.000 1.085 119 L CA 1.510 56.321 54.840 -0.049 0.000 0.755 119 L CB -0.223 41.811 42.059 -0.042 0.000 0.904 119 L HN 0.172 nan 8.230 nan 0.000 0.435 120 M N -1.195 118.386 119.600 -0.032 0.000 2.108 120 M HA -0.195 4.286 4.480 0.001 0.000 0.261 120 M C 2.167 178.480 176.300 0.021 0.000 1.066 120 M CA 2.191 57.488 55.300 -0.005 0.000 1.107 120 M CB -0.541 32.055 32.600 -0.006 0.000 1.356 120 M HN 0.382 nan 8.290 nan 0.000 0.406 121 V N -1.487 118.442 119.914 0.025 0.000 2.427 121 V HA -0.223 3.897 4.120 0.001 0.000 0.248 121 V C 2.128 178.250 176.094 0.047 0.000 1.051 121 V CA 2.027 64.361 62.300 0.056 0.000 1.048 121 V CB -1.042 30.828 31.823 0.077 0.000 0.666 121 V HN 0.457 nan 8.190 nan 0.000 0.456 122 K N 0.049 120.463 120.400 0.024 0.000 2.097 122 K HA -0.108 4.212 4.320 0.001 0.000 0.205 122 K C 1.922 178.535 176.600 0.022 0.000 1.050 122 K CA 1.227 57.527 56.287 0.021 0.000 0.938 122 K CB -0.022 32.482 32.500 0.007 0.000 0.718 122 K HN 0.337 nan 8.250 nan 0.000 0.442 123 K N 1.080 121.491 120.400 0.017 0.000 2.417 123 K HA 0.056 4.376 4.320 0.001 0.000 0.196 123 K C -0.152 176.467 176.600 0.032 0.000 1.023 123 K CA 0.075 56.372 56.287 0.016 0.000 1.122 123 K CB 0.100 32.599 32.500 -0.001 0.000 0.850 123 K HN 0.242 nan 8.250 nan 0.000 0.521 124 N N 0.713 119.442 118.700 0.049 0.000 2.740 124 N HA -0.156 4.584 4.740 0.001 0.000 0.248 124 N C -0.876 174.682 175.510 0.081 0.000 1.062 124 N CA 0.510 53.603 53.050 0.073 0.000 0.704 124 N CB -1.565 36.965 38.487 0.071 0.000 0.968 124 N HN -0.070 nan 8.380 nan 0.000 0.547 125 V N 0.070 120.025 119.914 0.068 0.000 2.427 125 V HA 0.735 4.856 4.120 0.001 0.000 0.286 125 V C 0.798 176.942 176.094 0.084 0.000 1.034 125 V CA -0.753 61.589 62.300 0.071 0.000 0.893 125 V CB 1.834 33.676 31.823 0.032 0.000 0.982 125 V HN 0.392 nan 8.190 nan 0.000 0.452 126 A N 4.504 127.397 122.820 0.123 0.000 2.282 126 A HA 0.841 5.162 4.320 0.001 0.000 0.319 126 A C -0.879 176.715 177.584 0.016 0.000 1.121 126 A CA -0.509 51.608 52.037 0.133 0.000 0.836 126 A CB 1.043 20.227 19.000 0.307 0.000 1.146 126 A HN 0.744 nan 8.150 nan 0.000 0.494 127 L N 1.460 122.640 121.223 -0.071 0.000 2.305 127 L HA 0.664 5.005 4.340 0.001 0.000 0.284 127 L C 0.420 176.960 176.870 -0.551 0.000 1.013 127 L CA 0.081 54.769 54.840 -0.254 0.000 0.819 127 L CB 1.292 43.255 42.059 -0.161 0.000 1.227 127 L HN 0.719 nan 8.230 nan 0.000 0.417 128 G N 4.130 112.423 108.800 -0.845 0.000 2.335 128 G HA2 0.464 4.424 3.960 0.001 0.000 0.316 128 G HA3 0.464 4.424 3.960 0.001 0.000 0.316 128 G C -1.164 173.352 174.900 -0.640 0.000 1.129 128 G CA -0.310 44.010 45.100 -1.300 0.000 0.899 128 G HN 0.403 nan 8.290 nan 0.000 0.448 129 F N 1.754 121.520 119.950 -0.307 0.000 2.371 129 F HA 0.360 4.887 4.527 0.001 0.000 0.363 129 F C 0.881 176.720 175.800 0.066 0.000 1.122 129 F CA -0.388 57.677 58.000 0.109 0.000 1.129 129 F CB 1.732 40.793 39.000 0.103 0.000 1.173 129 F HN 0.214 nan 8.300 nan 0.000 0.489 130 S N 4.092 119.936 115.700 0.239 0.000 2.525 130 S HA 0.215 4.686 4.470 0.001 0.000 0.278 130 S C 0.826 175.547 174.600 0.202 0.000 1.234 130 S CA -0.673 57.620 58.200 0.155 0.000 1.058 130 S CB 1.485 64.711 63.200 0.043 0.000 0.983 130 S HN 0.690 nan 8.310 nan 0.000 0.495 131 L N 4.418 125.733 121.223 0.154 0.000 2.162 131 L HA 0.196 4.537 4.340 0.001 0.000 0.205 131 L C 2.329 179.291 176.870 0.153 0.000 1.086 131 L CA 1.429 56.359 54.840 0.149 0.000 0.778 131 L CB -0.486 41.653 42.059 0.133 0.000 0.928 131 L HN 0.700 nan 8.230 nan 0.000 0.446 132 R N 0.009 120.584 120.500 0.125 0.000 2.133 132 R HA -0.223 4.118 4.340 0.001 0.000 0.245 132 R C -0.352 176.029 176.300 0.135 0.000 1.137 132 R CA 2.644 58.815 56.100 0.119 0.000 0.947 132 R CB -1.616 28.657 30.300 -0.044 0.000 0.865 132 R HN 0.335 nan 8.270 nan 0.000 0.437 133 P HA -0.177 nan 4.420 nan 0.000 0.216 133 P C 1.118 178.525 177.300 0.178 0.000 1.153 133 P CA 1.425 64.593 63.100 0.112 0.000 0.858 133 P CB -0.083 31.707 31.700 0.150 0.000 0.789 134 L N -1.819 119.507 121.223 0.173 0.000 2.093 134 L HA -0.146 4.195 4.340 0.001 0.000 0.208 134 L C 2.402 179.372 176.870 0.166 0.000 1.085 134 L CA 1.216 56.141 54.840 0.141 0.000 0.755 134 L CB -0.897 41.226 42.059 0.107 0.000 0.904 134 L HN -0.018 nan 8.230 nan 0.000 0.435 135 L N -1.776 119.587 121.223 0.232 0.000 2.141 135 L HA -0.196 4.145 4.340 0.001 0.000 0.209 135 L C 2.242 179.245 176.870 0.223 0.000 1.094 135 L CA 1.123 56.101 54.840 0.230 0.000 0.763 135 L CB -0.487 41.741 42.059 0.282 0.000 0.908 135 L HN 0.209 nan 8.230 nan 0.000 0.437 136 Y N -0.337 120.019 120.300 0.094 0.000 2.523 136 Y HA 0.098 4.648 4.550 0.001 0.000 0.279 136 Y C 1.595 177.540 175.900 0.076 0.000 1.139 136 Y CA -0.445 57.709 58.100 0.091 0.000 1.296 136 Y CB -0.205 38.307 38.460 0.087 0.000 1.045 136 Y HN -0.000 nan 8.280 nan 0.000 0.538 137 S N 1.047 116.877 115.700 0.216 0.000 2.617 137 S HA 0.180 4.651 4.470 0.001 0.000 0.269 137 S C 0.221 174.883 174.600 0.104 0.000 1.292 137 S CA -0.894 57.392 58.200 0.143 0.000 1.010 137 S CB 0.513 63.782 63.200 0.115 0.000 0.944 137 S HN 0.455 nan 8.310 nan 0.000 0.536 138 N N 1.271 120.029 118.700 0.097 0.000 2.364 138 N HA 0.300 5.040 4.740 0.001 0.000 0.264 138 N C -2.390 173.170 175.510 0.083 0.000 1.263 138 N CA -1.510 51.591 53.050 0.085 0.000 0.959 138 N CB -0.814 37.730 38.487 0.095 0.000 1.204 138 N HN 0.080 nan 8.380 nan 0.000 0.550 139 P HA -0.167 nan 4.420 nan 0.000 0.215 139 P C 0.964 178.324 177.300 0.101 0.000 1.157 139 P CA 1.319 64.464 63.100 0.076 0.000 0.874 139 P CB -0.162 31.580 31.700 0.071 0.000 0.790 140 Y N 1.091 121.394 120.300 0.005 0.000 2.163 140 Y HA -0.180 4.371 4.550 0.001 0.000 0.288 140 Y C 2.080 177.977 175.900 -0.004 0.000 1.136 140 Y CA 1.599 59.698 58.100 -0.003 0.000 1.147 140 Y CB -0.803 37.659 38.460 0.004 0.000 0.987 140 Y HN 0.002 nan 8.280 nan 0.000 0.509 141 E N -0.184 119.999 120.200 -0.029 0.000 2.110 141 E HA -0.259 4.091 4.350 0.001 0.000 0.193 141 E C 2.329 178.864 176.600 -0.109 0.000 0.988 141 E CA 1.199 57.540 56.400 -0.098 0.000 0.804 141 E CB -0.277 29.450 29.700 0.045 0.000 0.745 141 E HN 0.405 nan 8.360 nan 0.000 0.458 142 R N 0.884 121.356 120.500 -0.048 0.000 2.081 142 R HA -0.145 4.195 4.340 0.001 0.000 0.235 142 R C 2.283 178.516 176.300 -0.110 0.000 1.131 142 R CA 1.328 57.405 56.100 -0.038 0.000 0.960 142 R CB -0.205 30.096 30.300 0.002 0.000 0.856 142 R HN 0.162 nan 8.270 nan 0.000 0.436 143 A N 1.266 123.995 122.820 -0.152 0.000 1.902 143 A HA -0.177 4.144 4.320 0.001 0.000 0.217 143 A C 1.772 179.172 177.584 -0.307 0.000 1.181 143 A CA 1.633 53.555 52.037 -0.192 0.000 0.623 143 A CB -0.546 18.357 19.000 -0.162 0.000 0.818 143 A HN 0.423 nan 8.150 nan 0.000 0.443 144 N N 0.113 118.561 118.700 -0.419 0.000 2.142 144 N HA -0.060 4.680 4.740 0.001 0.000 0.186 144 N C 1.720 176.872 175.510 -0.595 0.000 1.023 144 N CA 1.246 53.949 53.050 -0.579 0.000 0.852 144 N CB -0.468 37.694 38.487 -0.542 0.000 0.998 144 N HN 0.494 nan 8.380 nan 0.000 0.424 145 L N 0.896 121.955 121.223 -0.272 0.000 2.017 145 L HA -0.120 4.221 4.340 0.001 0.000 0.208 145 L C 2.314 179.040 176.870 -0.240 0.000 1.073 145 L CA 0.846 55.616 54.840 -0.117 0.000 0.745 145 L CB -0.477 41.597 42.059 0.026 0.000 0.894 145 L HN 0.115 nan 8.230 nan 0.000 0.432 146 L N -0.641 120.451 121.223 -0.218 0.000 2.042 146 L HA -0.250 4.091 4.340 0.001 0.000 0.210 146 L C 2.867 179.597 176.870 -0.234 0.000 1.076 146 L CA 1.213 55.932 54.840 -0.200 0.000 0.749 146 L CB -0.531 41.442 42.059 -0.144 0.000 0.893 146 L HN 0.281 nan 8.230 nan 0.000 0.432 147 R N 0.162 120.475 120.500 -0.312 0.000 2.083 147 R HA -0.189 4.151 4.340 0.001 0.000 0.237 147 R C 2.366 178.549 176.300 -0.195 0.000 1.137 147 R CA 1.813 57.735 56.100 -0.297 0.000 0.951 147 R CB -0.336 29.691 30.300 -0.455 0.000 0.851 147 R HN 0.268 nan 8.270 nan 0.000 0.434 148 F N 0.095 119.929 119.950 -0.195 0.000 2.186 148 F HA -0.151 4.377 4.527 0.001 0.000 0.299 148 F C 2.529 178.069 175.800 -0.433 0.000 1.090 148 F CA 0.600 58.465 58.000 -0.226 0.000 1.307 148 F CB -0.130 38.772 39.000 -0.164 0.000 1.019 148 F HN 0.019 nan 8.300 nan 0.000 0.489 149 M N -0.446 118.852 119.600 -0.504 0.000 2.159 149 M HA -0.234 4.247 4.480 0.001 0.000 0.263 149 M C 2.230 178.453 176.300 -0.129 0.000 1.063 149 M CA 1.663 56.550 55.300 -0.689 0.000 1.110 149 M CB -0.434 31.820 32.600 -0.577 0.000 1.374 149 M HN 0.196 nan 8.290 nan 0.000 0.411 150 M N -0.147 119.408 119.600 -0.075 0.000 2.086 150 M HA -0.212 4.269 4.480 0.001 0.000 0.261 150 M C 2.058 178.424 176.300 0.111 0.000 1.067 150 M CA 1.755 57.087 55.300 0.053 0.000 1.116 150 M CB -0.489 32.115 32.600 0.006 0.000 1.348 150 M HN 0.151 nan 8.290 nan 0.000 0.407 151 K N 0.336 120.771 120.400 0.060 0.000 2.097 151 K HA -0.093 4.228 4.320 0.001 0.000 0.206 151 K C 2.095 178.737 176.600 0.070 0.000 1.049 151 K CA 1.418 57.743 56.287 0.062 0.000 0.933 151 K CB -0.265 32.288 32.500 0.087 0.000 0.717 151 K HN 0.302 nan 8.250 nan 0.000 0.442 152 A N 1.540 124.425 122.820 0.107 0.000 1.898 152 A HA -0.179 4.142 4.320 0.001 0.000 0.216 152 A C 1.919 179.696 177.584 0.320 0.000 1.181 152 A CA 1.010 53.155 52.037 0.181 0.000 0.620 152 A CB -0.924 18.180 19.000 0.172 0.000 0.819 152 A HN 0.661 nan 8.150 nan 0.000 0.442 153 W N 1.143 122.583 121.300 0.234 0.000 2.355 153 W HA -0.188 4.472 4.660 0.001 0.000 0.309 153 W C 1.457 178.001 176.519 0.041 0.000 1.206 153 W CA 1.820 59.241 57.345 0.126 0.000 1.284 153 W CB -0.144 29.242 29.460 -0.123 0.000 1.145 153 W HN 0.169 nan 8.180 nan 0.000 0.502 154 K N 1.009 121.203 120.400 -0.344 0.000 2.103 154 K HA -0.165 4.156 4.320 0.001 0.000 0.207 154 K C 2.111 178.475 176.600 -0.393 0.000 1.048 154 K CA 1.466 57.463 56.287 -0.482 0.000 0.930 154 K CB -1.160 31.224 32.500 -0.192 0.000 0.716 154 K HN 0.382 nan 8.250 nan 0.000 0.444 155 L N 0.378 121.480 121.223 -0.202 0.000 2.056 155 L HA -0.134 4.207 4.340 0.001 0.000 0.207 155 L C 2.443 179.288 176.870 -0.043 0.000 1.078 155 L CA 0.639 55.423 54.840 -0.093 0.000 0.749 155 L CB -0.458 41.575 42.059 -0.044 0.000 0.901 155 L HN -0.121 nan 8.230 nan 0.000 0.433 156 V N 0.029 119.897 119.914 -0.077 0.000 2.343 156 V HA -0.308 3.813 4.120 0.001 0.000 0.247 156 V C 2.491 178.445 176.094 -0.232 0.000 1.051 156 V CA 2.060 64.338 62.300 -0.038 0.000 1.036 156 V CB -0.379 31.540 31.823 0.159 0.000 0.654 156 V HN 0.519 nan 8.190 nan 0.000 0.451 157 E N 0.298 120.108 120.200 -0.650 0.000 2.047 157 E HA -0.278 4.073 4.350 0.001 0.000 0.191 157 E C 2.344 178.709 176.600 -0.392 0.000 0.987 157 E CA 1.507 57.477 56.400 -0.715 0.000 0.799 157 E CB -0.139 28.794 29.700 -1.278 0.000 0.752 157 E HN 0.559 nan 8.360 nan 0.000 0.449 158 K N -0.393 119.755 120.400 -0.419 0.000 2.063 158 K HA -0.192 4.129 4.320 0.001 0.000 0.208 158 K C 1.182 177.465 176.600 -0.529 0.000 1.048 158 K CA 1.687 57.685 56.287 -0.480 0.000 0.928 158 K CB -0.145 31.988 32.500 -0.611 0.000 0.713 158 K HN 0.254 nan 8.250 nan 0.000 0.442 159 Y N 0.275 120.527 120.300 -0.080 0.000 2.485 159 Y HA 0.225 4.775 4.550 0.001 0.000 0.260 159 Y C -0.186 175.708 175.900 -0.009 0.000 1.173 159 Y CA -0.276 57.808 58.100 -0.028 0.000 1.252 159 Y CB 0.561 39.013 38.460 -0.013 0.000 1.123 159 Y HN -0.014 nan 8.280 nan 0.000 0.524 160 K N -0.368 120.069 120.400 0.062 0.000 3.117 160 K HA -0.156 4.165 4.320 0.001 0.000 0.269 160 K C -0.604 176.067 176.600 0.118 0.000 1.098 160 K CA 0.215 56.557 56.287 0.093 0.000 0.785 160 K CB -2.086 30.483 32.500 0.116 0.000 1.242 160 K HN 0.047 nan 8.250 nan 0.000 0.491 161 V N 1.449 121.413 119.914 0.084 0.000 2.637 161 V HA 0.045 4.165 4.120 0.001 0.000 0.296 161 V C 1.227 177.325 176.094 0.006 0.000 1.046 161 V CA -0.124 62.220 62.300 0.074 0.000 1.066 161 V CB 0.853 32.717 31.823 0.069 0.000 0.968 161 V HN 0.240 nan 8.190 nan 0.000 0.483 162 R N 4.822 125.353 120.500 0.052 0.000 2.640 162 R HA 0.334 4.675 4.340 0.001 0.000 0.270 162 R C 0.216 176.454 176.300 -0.103 0.000 1.024 162 R CA -0.056 56.027 56.100 -0.029 0.000 1.085 162 R CB 0.313 30.755 30.300 0.236 0.000 0.963 162 R HN 0.752 nan 8.270 nan 0.000 0.426 163 R N 2.329 122.643 120.500 -0.310 0.000 2.734 163 R HA 0.414 4.754 4.340 0.001 0.000 0.271 163 R C -1.573 174.827 176.300 0.166 0.000 1.021 163 R CA -0.938 55.157 56.100 -0.009 0.000 0.893 163 R CB 0.996 31.379 30.300 0.138 0.000 1.244 163 R HN 0.566 nan 8.270 nan 0.000 0.464 164 F N -0.778 119.270 119.950 0.163 0.000 2.654 164 F HA 0.675 5.203 4.527 0.002 0.000 0.308 164 F C -1.667 174.245 175.800 0.187 0.000 1.108 164 F CA -1.309 56.779 58.000 0.147 0.000 0.957 164 F CB 1.360 40.432 39.000 0.120 0.000 1.309 164 F HN 0.303 nan 8.300 nan 0.000 0.446 165 L N 1.870 123.282 121.223 0.316 0.000 2.334 165 L HA 0.837 5.178 4.340 0.001 0.000 0.275 165 L C -0.086 176.958 176.870 0.291 0.000 1.036 165 L CA -0.607 54.360 54.840 0.211 0.000 0.807 165 L CB 2.052 44.164 42.059 0.089 0.000 1.231 165 L HN 0.982 nan 8.230 nan 0.000 0.438 166 T N -1.187 113.501 114.554 0.225 0.000 2.885 166 T HA 0.181 4.531 4.350 0.001 0.000 0.322 166 T C 0.607 175.379 174.700 0.120 0.000 1.387 166 T CA 0.042 62.249 62.100 0.178 0.000 1.041 166 T CB 1.539 70.561 68.868 0.257 0.000 1.287 166 T HN 0.676 nan 8.240 nan 0.000 0.491 167 S N 1.665 117.411 115.700 0.076 0.000 2.436 167 S HA 0.086 4.556 4.470 0.001 0.000 0.228 167 S C 1.165 175.799 174.600 0.057 0.000 1.014 167 S CA 0.972 59.222 58.200 0.082 0.000 0.950 167 S CB -0.473 62.775 63.200 0.079 0.000 0.784 167 S HN 1.321 nan 8.310 nan 0.000 0.504 168 S N 1.164 116.885 115.700 0.036 0.000 3.581 168 S HA -0.153 4.317 4.470 0.001 0.000 0.354 168 S C 0.439 175.029 174.600 -0.016 0.000 1.059 168 S CA 0.349 58.556 58.200 0.011 0.000 1.060 168 S CB -2.357 60.841 63.200 -0.002 0.000 0.908 168 S HN 1.253 nan 8.310 nan 0.000 0.475 169 A N 0.191 123.005 122.820 -0.011 0.000 2.546 169 A HA 0.238 4.558 4.320 0.001 0.000 0.243 169 A C 1.026 178.569 177.584 -0.068 0.000 1.063 169 A CA 0.412 52.432 52.037 -0.029 0.000 0.757 169 A CB 0.175 19.154 19.000 -0.035 0.000 0.991 169 A HN 0.648 nan 8.150 nan 0.000 0.503 170 Q N 0.132 119.883 119.800 -0.083 0.000 2.280 170 Q HA 0.118 4.459 4.340 0.001 0.000 0.228 170 Q C -0.322 175.568 176.000 -0.182 0.000 0.857 170 Q CA 0.320 56.062 55.803 -0.102 0.000 0.939 170 Q CB 0.655 29.344 28.738 -0.080 0.000 1.114 170 Q HN 0.809 nan 8.270 nan 0.000 0.514 171 E N -0.212 119.800 120.200 -0.314 0.000 2.393 171 E HA 0.158 4.509 4.350 0.001 0.000 0.273 171 E C -0.435 175.778 176.600 -0.645 0.000 0.918 171 E CA -0.374 55.598 56.400 -0.714 0.000 0.773 171 E CB 1.588 30.427 29.700 -1.435 0.000 1.275 171 E HN -0.112 nan 8.360 nan 0.000 0.451 172 K N 1.054 121.075 120.400 -0.632 0.000 2.113 172 K HA -0.155 4.166 4.320 0.001 0.000 0.208 172 K C 1.413 177.965 176.600 -0.080 0.000 1.047 172 K CA 2.031 58.168 56.287 -0.250 0.000 0.928 172 K CB -0.123 32.336 32.500 -0.069 0.000 0.716 172 K HN 0.533 nan 8.250 nan 0.000 0.446 173 W N 0.392 121.730 121.300 0.063 0.000 3.077 173 W HA 0.109 4.770 4.660 0.001 0.000 0.245 173 W C 0.348 176.932 176.519 0.109 0.000 1.316 173 W CA -0.126 57.267 57.345 0.081 0.000 1.537 173 W CB 0.045 29.533 29.460 0.047 0.000 1.131 173 W HN -0.058 nan 8.180 nan 0.000 0.695 174 D N 0.720 121.137 120.400 0.028 0.000 2.367 174 D HA 0.020 4.660 4.640 0.001 0.000 0.207 174 D C 0.618 177.007 176.300 0.148 0.000 1.034 174 D CA 0.316 54.390 54.000 0.124 0.000 0.861 174 D CB 0.154 41.003 40.800 0.083 0.000 0.943 174 D HN 0.003 nan 8.370 nan 0.000 0.515 175 V N 1.992 121.994 119.914 0.146 0.000 2.686 175 V HA 0.210 4.331 4.120 0.001 0.000 0.295 175 V C 0.619 176.961 176.094 0.413 0.000 1.055 175 V CA -0.124 62.308 62.300 0.221 0.000 1.050 175 V CB 1.208 33.109 31.823 0.129 0.000 0.984 175 V HN -0.025 nan 8.190 nan 0.000 0.482 176 R N 1.937 122.715 120.500 0.462 0.000 2.744 176 R HA 0.387 4.727 4.340 0.001 0.000 0.279 176 R C -1.025 175.604 176.300 0.549 0.000 0.977 176 R CA -0.917 55.449 56.100 0.444 0.000 0.906 176 R CB 1.812 32.264 30.300 0.253 0.000 1.197 176 R HN 0.672 nan 8.270 nan 0.000 0.463 177 Y N 3.012 123.332 120.300 0.033 0.000 2.357 177 Y HA 0.098 4.648 4.550 0.001 0.000 0.340 177 Y C -1.266 174.484 175.900 -0.251 0.000 1.260 177 Y CA -1.049 56.875 58.100 -0.294 0.000 1.425 177 Y CB 0.573 38.609 38.460 -0.706 0.000 1.326 177 Y HN 0.426 nan 8.280 nan 0.000 0.580 178 P HA -0.258 nan 4.420 nan 0.000 0.216 178 P C 1.446 178.424 177.300 -0.536 0.000 1.154 178 P CA 2.417 64.980 63.100 -0.895 0.000 0.865 178 P CB 0.017 30.654 31.700 -1.771 0.000 0.789 179 R N 0.047 120.321 120.500 -0.376 0.000 2.096 179 R HA -0.193 4.147 4.340 0.001 0.000 0.240 179 R C 1.370 177.610 176.300 -0.099 0.000 1.139 179 R CA 2.214 58.224 56.100 -0.149 0.000 0.952 179 R CB -0.710 29.600 30.300 0.018 0.000 0.854 179 R HN 0.148 nan 8.270 nan 0.000 0.436 180 D N 0.216 120.584 120.400 -0.053 0.000 2.249 180 D HA -0.064 4.576 4.640 0.001 0.000 0.205 180 D C 1.973 178.265 176.300 -0.013 0.000 0.962 180 D CA 0.612 54.599 54.000 -0.021 0.000 0.860 180 D CB 0.028 40.836 40.800 0.014 0.000 0.955 180 D HN 0.309 nan 8.370 nan 0.000 0.505 181 L N 0.443 121.658 121.223 -0.013 0.000 2.156 181 L HA -0.030 4.310 4.340 0.001 0.000 0.208 181 L C 2.396 179.235 176.870 -0.053 0.000 1.095 181 L CA 0.493 55.338 54.840 0.009 0.000 0.770 181 L CB -0.137 41.963 42.059 0.068 0.000 0.914 181 L HN -0.020 nan 8.230 nan 0.000 0.439 182 I N -0.748 119.761 120.570 -0.100 0.000 2.226 182 I HA -0.278 3.893 4.170 0.001 0.000 0.245 182 I C 2.557 178.612 176.117 -0.103 0.000 1.100 182 I CA 1.122 62.357 61.300 -0.109 0.000 1.374 182 I CB -0.180 37.748 38.000 -0.120 0.000 1.057 182 I HN 0.154 nan 8.210 nan 0.000 0.413 183 S N 0.778 116.428 115.700 -0.082 0.000 2.399 183 S HA -0.165 4.305 4.470 0.001 0.000 0.231 183 S C 1.884 176.434 174.600 -0.084 0.000 1.022 183 S CA 1.144 59.300 58.200 -0.074 0.000 0.983 183 S CB -0.358 62.811 63.200 -0.052 0.000 0.803 183 S HN 0.334 nan 8.310 nan 0.000 0.480 184 L N 2.198 123.378 121.223 -0.073 0.000 2.056 184 L HA 0.057 4.397 4.340 0.001 0.000 0.207 184 L C 2.225 179.002 176.870 -0.154 0.000 1.078 184 L CA 2.040 56.834 54.840 -0.076 0.000 0.749 184 L CB -1.322 40.719 42.059 -0.030 0.000 0.901 184 L HN 0.268 nan 8.230 nan 0.000 0.433 185 G N -0.825 107.856 108.800 -0.198 0.000 2.440 185 G HA2 -0.214 3.746 3.960 0.001 0.000 0.218 185 G HA3 -0.214 3.746 3.960 0.001 0.000 0.218 185 G C 1.510 176.188 174.900 -0.370 0.000 1.154 185 G CA 1.162 46.054 45.100 -0.346 0.000 0.767 185 G HN 0.346 nan 8.290 nan 0.000 0.552 186 V N 0.498 120.267 119.914 -0.241 0.000 2.343 186 V HA -0.170 3.950 4.120 0.001 0.000 0.247 186 V C 3.031 179.021 176.094 -0.174 0.000 1.051 186 V CA 1.454 63.637 62.300 -0.196 0.000 1.036 186 V CB -0.440 31.309 31.823 -0.123 0.000 0.654 186 V HN 0.246 nan 8.190 nan 0.000 0.451 187 V N 1.140 120.965 119.914 -0.148 0.000 2.392 187 V HA -0.249 3.871 4.120 0.001 0.000 0.249 187 V C 2.128 178.140 176.094 -0.137 0.000 1.059 187 V CA 2.437 64.668 62.300 -0.116 0.000 1.051 187 V CB -0.660 31.110 31.823 -0.089 0.000 0.658 187 V HN 0.732 nan 8.190 nan 0.000 0.455 188 I N -1.869 118.578 120.570 -0.205 0.000 3.564 188 I HA 0.394 4.564 4.170 0.001 0.000 0.294 188 I C 1.400 177.389 176.117 -0.214 0.000 1.289 188 I CA 1.036 62.209 61.300 -0.212 0.000 1.325 188 I CB -0.197 37.637 38.000 -0.277 0.000 1.039 188 I HN 0.329 nan 8.210 nan 0.000 0.474 189 G N 0.987 109.641 108.800 -0.243 0.000 2.229 189 G HA2 -0.157 3.804 3.960 0.001 0.000 0.189 189 G HA3 -0.157 3.804 3.960 0.001 0.000 0.189 189 G C 0.157 174.914 174.900 -0.239 0.000 1.000 189 G CA -0.190 44.836 45.100 -0.124 0.000 0.663 189 G HN 0.300 nan 8.290 nan 0.000 0.493 190 M N 1.369 120.576 119.600 -0.656 0.000 2.241 190 M HA 0.409 4.889 4.480 0.001 0.000 0.335 190 M C 0.450 176.614 176.300 -0.227 0.000 1.122 190 M CA -0.123 54.797 55.300 -0.633 0.000 1.164 190 M CB 0.507 32.545 32.600 -0.936 0.000 1.459 190 M HN 0.031 nan 8.290 nan 0.000 0.461 191 E N 1.375 121.527 120.200 -0.080 0.000 2.345 191 E HA 0.179 4.530 4.350 0.001 0.000 0.259 191 E C 1.052 177.617 176.600 -0.059 0.000 1.117 191 E CA -0.121 56.262 56.400 -0.028 0.000 0.913 191 E CB 0.891 30.613 29.700 0.036 0.000 1.057 191 E HN 0.629 nan 8.360 nan 0.000 0.432 192 I N 1.547 122.095 120.570 -0.037 0.000 2.151 192 I HA -0.256 3.915 4.170 0.001 0.000 0.243 192 I C -0.799 175.314 176.117 -0.007 0.000 1.080 192 I CA 1.370 62.650 61.300 -0.033 0.000 1.339 192 I CB -1.199 36.791 38.000 -0.017 0.000 1.039 192 I HN 0.392 nan 8.210 nan 0.000 0.409 193 P HA -0.161 nan 4.420 nan 0.000 0.217 193 P C 1.481 178.820 177.300 0.065 0.000 1.150 193 P CA 1.339 64.466 63.100 0.046 0.000 0.832 193 P CB -0.018 31.712 31.700 0.050 0.000 0.787 194 Q N -0.730 119.102 119.800 0.054 0.000 2.079 194 Q HA -0.096 4.245 4.340 0.001 0.000 0.200 194 Q C 2.223 178.217 176.000 -0.011 0.000 0.974 194 Q CA 1.569 57.417 55.803 0.076 0.000 0.840 194 Q CB -0.673 28.114 28.738 0.082 0.000 0.898 194 Q HN 0.172 nan 8.270 nan 0.000 0.430 195 A N 1.385 124.145 122.820 -0.100 0.000 1.898 195 A HA -0.209 4.112 4.320 0.001 0.000 0.216 195 A C 1.993 179.581 177.584 0.006 0.000 1.181 195 A CA 1.489 53.450 52.037 -0.127 0.000 0.620 195 A CB -0.365 18.539 19.000 -0.160 0.000 0.819 195 A HN 0.182 nan 8.150 nan 0.000 0.442 196 K N -0.331 120.105 120.400 0.059 0.000 2.057 196 K HA -0.087 4.233 4.320 0.001 0.000 0.207 196 K C 2.130 178.863 176.600 0.221 0.000 1.049 196 K CA 1.176 57.563 56.287 0.167 0.000 0.931 196 K CB -0.303 32.296 32.500 0.165 0.000 0.714 196 K HN 0.375 nan 8.250 nan 0.000 0.440 197 A N 0.367 123.297 122.820 0.183 0.000 1.972 197 A HA -0.096 4.224 4.320 0.001 0.000 0.219 197 A C 2.004 179.798 177.584 0.349 0.000 1.169 197 A CA 1.800 53.971 52.037 0.222 0.000 0.635 197 A CB -0.396 18.740 19.000 0.228 0.000 0.810 197 A HN 0.313 nan 8.150 nan 0.000 0.446 198 S N -0.505 115.377 115.700 0.303 0.000 2.507 198 S HA -0.017 4.454 4.470 0.001 0.000 0.235 198 S C 1.231 176.017 174.600 0.311 0.000 0.988 198 S CA 1.240 59.618 58.200 0.296 0.000 0.944 198 S CB -0.439 62.816 63.200 0.090 0.000 0.762 198 S HN 0.804 nan 8.310 nan 0.000 0.526 199 I N -1.687 119.062 120.570 0.300 0.000 3.966 199 I HA 0.414 4.584 4.170 0.001 0.000 0.324 199 I C 0.721 177.083 176.117 0.409 0.000 1.517 199 I CA -0.229 61.275 61.300 0.339 0.000 1.117 199 I CB 0.463 38.647 38.000 0.305 0.000 1.190 199 I HN 0.174 nan 8.210 nan 0.000 0.466 200 S N 0.124 116.004 115.700 0.300 0.000 4.640 200 S HA 0.200 4.670 4.470 0.001 0.000 0.157 200 S C 1.444 176.102 174.600 0.097 0.000 0.963 200 S CA 0.217 58.519 58.200 0.169 0.000 1.235 200 S CB -0.103 63.133 63.200 0.060 0.000 1.848 200 S HN 0.271 nan 8.310 nan 0.000 0.751 201 M N 0.633 120.266 119.600 0.054 0.000 2.080 201 M HA -0.071 4.410 4.480 0.001 0.000 0.260 201 M C 1.964 178.231 176.300 -0.056 0.000 1.068 201 M CA 1.948 57.221 55.300 -0.046 0.000 1.109 201 M CB -0.356 32.160 32.600 -0.141 0.000 1.342 201 M HN 0.535 nan 8.290 nan 0.000 0.405 202 Y N -0.508 119.863 120.300 0.119 0.000 2.200 202 Y HA -0.116 4.435 4.550 0.001 0.000 0.290 202 Y C -0.651 175.319 175.900 0.116 0.000 1.137 202 Y CA 1.558 59.743 58.100 0.141 0.000 1.163 202 Y CB -1.671 36.912 38.460 0.204 0.000 0.988 202 Y HN 0.295 nan 8.280 nan 0.000 0.518 203 P HA -0.203 nan 4.420 nan 0.000 0.218 203 P C 1.219 178.559 177.300 0.065 0.000 1.148 203 P CA 1.908 65.063 63.100 0.091 0.000 0.822 203 P CB 0.001 31.740 31.700 0.064 0.000 0.784 204 E N -0.223 120.016 120.200 0.064 0.000 2.077 204 E HA -0.165 4.186 4.350 0.001 0.000 0.193 204 E C 1.867 178.488 176.600 0.035 0.000 0.989 204 E CA 1.030 57.449 56.400 0.032 0.000 0.800 204 E CB -0.472 29.232 29.700 0.007 0.000 0.746 204 E HN 0.150 nan 8.360 nan 0.000 0.452 205 I N 0.830 121.428 120.570 0.047 0.000 2.226 205 I HA -0.269 3.901 4.170 0.001 0.000 0.245 205 I C 2.356 178.527 176.117 0.090 0.000 1.100 205 I CA 0.901 62.236 61.300 0.058 0.000 1.374 205 I CB -0.209 37.829 38.000 0.064 0.000 1.057 205 I HN 0.199 nan 8.210 nan 0.000 0.413 206 I N 0.520 121.162 120.570 0.121 0.000 2.226 206 I HA -0.277 3.893 4.170 0.001 0.000 0.245 206 I C 2.288 178.450 176.117 0.075 0.000 1.100 206 I CA 1.422 62.793 61.300 0.117 0.000 1.374 206 I CB -0.266 37.808 38.000 0.123 0.000 1.057 206 I HN 0.202 nan 8.210 nan 0.000 0.413 207 L N -0.153 121.099 121.223 0.049 0.000 2.376 207 L HA -0.045 4.295 4.340 0.001 0.000 0.219 207 L C 0.432 177.318 176.870 0.025 0.000 1.133 207 L CA 0.483 55.340 54.840 0.029 0.000 0.816 207 L CB -0.316 41.753 42.059 0.017 0.000 0.933 207 L HN 0.239 nan 8.230 nan 0.000 0.449 208 K N 0.000 120.419 120.400 0.032 0.000 2.780 208 K HA 0.000 4.321 4.320 0.001 0.000 0.191 208 K CA 0.000 56.302 56.287 0.025 0.000 0.838 208 K CB 0.000 32.511 32.500 0.018 0.000 1.064 208 K HN 0.000 nan 8.250 nan 0.000 0.543