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 2wm1_1_A DATA FIRST_RESID 1 DATA SEQUENCE MKIDIHSHIL PKEWPDLKKR FGYGGWVQLQ HHSKGEAKLL KDGKVFRVVR DATA SEQUENCE ENCWDPEVRI REMDQKGVTV QALSTVPVMF SYWAKPEDTL NLCQLLNNDL DATA SEQUENCE ASTVVSYPRR FVGLGTLPMQ APELAVKEME RCVKELGFPG VQIGTHVNEW DATA SEQUENCE DLNAQELFPV YAAAERLKCS LFVHPWDMQM DGRMAKYWLP WLVGMPAETT DATA SEQUENCE IAICSMIMGG VFEKFPKLKV CFAHGGGAFP FTVGRISHGF SMRPDLCAQD DATA SEQUENCE NPMNPKKYLG SFYTDALVHD PLSLKLLTDV IGKDKVILGT DYPFPLGELE DATA SEQUENCE PGKLIESMEE FDEETKNKLK AGNALAFLGL ER 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 1 M HA 0.000 nan 4.480 nan 0.000 0.227 1 M C 0.000 176.289 176.300 -0.018 0.000 1.140 1 M CA 0.000 55.296 55.300 -0.007 0.000 0.988 1 M CB 0.000 32.600 32.600 -0.000 0.000 1.302 2 K N 0.727 121.114 120.400 -0.021 0.000 2.788 2 K HA 0.570 4.905 4.320 0.026 0.000 0.247 2 K C 0.089 176.664 176.600 -0.042 0.000 1.667 2 K CA 0.250 56.519 56.287 -0.029 0.000 0.923 2 K CB 0.809 33.298 32.500 -0.018 0.000 2.066 2 K HN 0.288 nan 8.250 nan 0.000 0.357 3 I N 2.212 122.761 120.570 -0.035 0.000 2.493 3 I HA 0.199 4.384 4.170 0.026 0.000 0.298 3 I C -0.805 175.285 176.117 -0.045 0.000 0.998 3 I CA -0.709 60.565 61.300 -0.044 0.000 1.137 3 I CB 1.793 39.773 38.000 -0.034 0.000 1.310 3 I HN 0.184 nan 8.210 nan 0.000 0.445 4 D N 5.512 125.877 120.400 -0.059 0.000 2.461 4 D HA 0.202 4.857 4.640 0.026 0.000 0.240 4 D C 0.358 176.607 176.300 -0.085 0.000 1.094 4 D CA -0.431 53.533 54.000 -0.060 0.000 0.868 4 D CB 1.330 42.088 40.800 -0.071 0.000 1.062 4 D HN 0.376 nan 8.370 nan 0.000 0.530 5 I N 3.186 123.689 120.570 -0.111 0.000 3.001 5 I HA -0.014 4.172 4.170 0.026 0.000 0.268 5 I C 0.171 176.049 176.117 -0.397 0.000 1.267 5 I CA 0.930 62.083 61.300 -0.245 0.000 1.472 5 I CB -0.401 37.424 38.000 -0.292 0.000 1.089 5 I HN 0.485 nan 8.210 nan 0.000 0.468 6 H N 0.407 119.287 119.070 -0.316 0.000 2.854 6 H HA 0.537 5.108 4.556 0.026 0.000 0.275 6 H C -0.941 174.274 175.328 -0.188 0.000 1.198 6 H CA -0.314 55.571 56.048 -0.271 0.000 1.489 6 H CB 0.355 30.114 29.762 -0.004 0.000 1.519 6 H HN 0.173 nan 8.280 nan 0.000 0.503 7 S N 4.185 119.848 115.700 -0.063 0.000 2.537 7 S HA 0.386 4.872 4.470 0.026 0.000 0.270 7 S C -1.624 172.841 174.600 -0.225 0.000 1.142 7 S CA -1.015 57.116 58.200 -0.116 0.000 0.870 7 S CB 2.174 65.372 63.200 -0.004 0.000 1.112 7 S HN 0.595 nan 8.310 nan 0.000 0.466 8 H N 1.214 120.303 119.070 0.030 0.000 2.572 8 H HA 0.735 5.307 4.556 0.026 0.000 0.359 8 H C -0.860 174.444 175.328 -0.042 0.000 1.134 8 H CA -0.600 55.450 56.048 0.003 0.000 1.187 8 H CB 1.882 31.638 29.762 -0.010 0.000 1.597 8 H HN 0.794 nan 8.280 nan 0.000 0.524 9 I N 2.369 123.024 120.570 0.142 0.000 2.913 9 I HA 0.342 4.528 4.170 0.026 0.000 0.302 9 I C -1.548 174.666 176.117 0.162 0.000 1.246 9 I CA -0.661 60.706 61.300 0.111 0.000 1.010 9 I CB 2.424 40.430 38.000 0.011 0.000 1.259 9 I HN 0.350 nan 8.210 nan 0.000 0.434 10 L N 5.501 126.869 121.223 0.243 0.000 2.309 10 L HA 0.647 5.002 4.340 0.026 0.000 0.261 10 L C -2.465 174.598 176.870 0.321 0.000 1.021 10 L CA -1.951 53.052 54.840 0.272 0.000 0.823 10 L CB 2.123 44.430 42.059 0.413 0.000 1.366 10 L HN 0.364 nan 8.230 nan 0.000 0.423 11 P HA 0.028 nan 4.420 nan 0.000 0.269 11 P C 0.038 177.535 177.300 0.330 0.000 1.209 11 P CA -0.419 62.875 63.100 0.324 0.000 0.776 11 P CB 0.433 32.346 31.700 0.355 0.000 0.876 12 K N 2.612 123.116 120.400 0.174 0.000 2.030 12 K HA -0.219 4.117 4.320 0.026 0.000 0.222 12 K C -0.053 176.458 176.600 -0.148 0.000 1.056 12 K CA 1.780 57.993 56.287 -0.123 0.000 0.957 12 K CB -0.440 32.019 32.500 -0.069 0.000 0.727 12 K HN 0.545 nan 8.250 nan 0.000 0.452 13 E N -1.146 119.048 120.200 -0.011 0.000 2.408 13 E HA 0.464 4.829 4.350 0.026 0.000 0.275 13 E C -1.517 175.154 176.600 0.119 0.000 0.935 13 E CA -1.025 55.302 56.400 -0.120 0.000 0.775 13 E CB 1.654 31.275 29.700 -0.132 0.000 1.277 13 E HN 0.420 nan 8.360 nan 0.000 0.455 14 W N -0.136 121.141 121.300 -0.037 0.000 3.047 14 W HA 0.714 5.385 4.660 0.017 0.000 0.341 14 W C -2.852 173.628 176.519 -0.064 0.000 1.225 14 W CA -2.039 55.282 57.345 -0.040 0.000 1.150 14 W CB -1.028 28.420 29.460 -0.019 0.000 1.470 14 W HN 0.252 nan 8.180 nan 0.000 0.578 15 P HA -0.024 nan 4.420 nan 0.000 0.270 15 P C -0.311 176.964 177.300 -0.042 0.000 1.227 15 P CA -0.019 63.069 63.100 -0.020 0.000 0.788 15 P CB 0.515 32.178 31.700 -0.063 0.000 0.926 16 D N 1.327 121.664 120.400 -0.104 0.000 2.346 16 D HA -0.017 4.638 4.640 0.026 0.000 0.267 16 D C 1.025 177.218 176.300 -0.179 0.000 1.320 16 D CA 0.277 54.217 54.000 -0.099 0.000 0.951 16 D CB 0.329 41.073 40.800 -0.093 0.000 1.079 16 D HN 0.260 nan 8.370 nan 0.000 0.509 17 L N 3.810 124.939 121.223 -0.157 0.000 2.156 17 L HA -0.105 4.251 4.340 0.026 0.000 0.208 17 L C 2.519 179.059 176.870 -0.551 0.000 1.095 17 L CA 0.641 55.176 54.840 -0.507 0.000 0.770 17 L CB -0.226 41.539 42.059 -0.490 0.000 0.914 17 L HN 0.383 nan 8.230 nan 0.000 0.439 18 K N 0.890 121.194 120.400 -0.159 0.000 2.057 18 K HA -0.201 4.135 4.320 0.026 0.000 0.207 18 K C 2.089 178.637 176.600 -0.087 0.000 1.049 18 K CA 1.431 57.718 56.287 -0.000 0.000 0.931 18 K CB 0.110 32.690 32.500 0.134 0.000 0.714 18 K HN 0.217 nan 8.250 nan 0.000 0.440 19 K N 0.190 120.516 120.400 -0.124 0.000 2.057 19 K HA -0.154 4.181 4.320 0.026 0.000 0.206 19 K C 2.345 178.822 176.600 -0.205 0.000 1.050 19 K CA 1.265 57.480 56.287 -0.120 0.000 0.935 19 K CB -0.167 32.270 32.500 -0.104 0.000 0.715 19 K HN 0.164 nan 8.250 nan 0.000 0.439 20 R N 0.341 120.603 120.500 -0.397 0.000 2.096 20 R HA -0.118 4.237 4.340 0.026 0.000 0.235 20 R C 1.482 177.484 176.300 -0.497 0.000 1.127 20 R CA 1.597 57.348 56.100 -0.582 0.000 0.968 20 R CB -0.025 29.661 30.300 -1.024 0.000 0.861 20 R HN 0.189 nan 8.270 nan 0.000 0.440 21 F N -1.902 117.882 119.950 -0.277 0.000 2.727 21 F HA 0.329 4.868 4.527 0.020 0.000 0.302 21 F C 1.345 177.055 175.800 -0.150 0.000 1.107 21 F CA 0.043 57.880 58.000 -0.272 0.000 1.277 21 F CB 1.317 40.000 39.000 -0.528 0.000 1.079 21 F HN 0.308 nan 8.300 nan 0.000 0.594 22 G N 0.787 109.607 108.800 0.033 0.000 2.141 22 G HA2 -0.275 3.701 3.960 0.026 0.000 0.231 22 G HA3 -0.275 3.701 3.960 0.026 0.000 0.231 22 G C -0.428 174.671 174.900 0.331 0.000 0.984 22 G CA 0.102 45.305 45.100 0.170 0.000 0.660 22 G HN 0.514 nan 8.290 nan 0.000 0.525 23 Y N -2.740 117.775 120.300 0.358 0.000 2.604 23 Y HA 0.700 5.264 4.550 0.023 0.000 0.331 23 Y C 0.547 176.749 175.900 0.502 0.000 1.158 23 Y CA -1.154 57.162 58.100 0.360 0.000 1.056 23 Y CB 0.221 38.879 38.460 0.330 0.000 1.330 23 Y HN 0.618 nan 8.280 nan 0.000 0.457 24 G N -0.038 109.054 108.800 0.486 0.000 2.508 24 G HA2 0.465 4.441 3.960 0.026 0.000 0.278 24 G HA3 0.465 4.441 3.960 0.026 0.000 0.278 24 G C 0.766 175.869 174.900 0.337 0.000 1.389 24 G CA -0.500 44.843 45.100 0.404 0.000 1.050 24 G HN 2.050 nan 8.290 nan 0.000 0.522 25 G N -2.830 106.059 108.800 0.148 0.000 2.179 25 G HA2 -0.198 3.777 3.960 0.026 0.000 0.220 25 G HA3 -0.198 3.777 3.960 0.026 0.000 0.220 25 G C 0.168 175.046 174.900 -0.037 0.000 0.990 25 G CA 0.224 45.208 45.100 -0.193 0.000 0.646 25 G HN 0.535 nan 8.290 nan 0.000 0.517 26 W N -0.325 121.184 121.300 0.349 0.000 2.298 26 W HA 0.684 5.363 4.660 0.031 0.000 0.358 26 W C 0.684 177.413 176.519 0.349 0.000 1.241 26 W CA -0.172 57.434 57.345 0.434 0.000 1.385 26 W CB 0.897 30.602 29.460 0.409 0.000 1.225 26 W HN 0.466 nan 8.180 nan 0.000 0.654 27 V N 1.388 121.708 119.914 0.676 0.000 2.732 27 V HA 0.611 4.747 4.120 0.026 0.000 0.310 27 V C -0.686 175.826 176.094 0.698 0.000 1.053 27 V CA -0.573 62.092 62.300 0.608 0.000 0.957 27 V CB 1.640 33.845 31.823 0.637 0.000 1.018 27 V HN 0.549 nan 8.190 nan 0.000 0.452 28 Q N 3.090 123.162 119.800 0.453 0.000 2.456 28 Q HA 0.545 4.901 4.340 0.026 0.000 0.284 28 Q C -1.686 174.234 176.000 -0.133 0.000 1.061 28 Q CA -0.653 55.209 55.803 0.099 0.000 0.799 28 Q CB 2.605 31.318 28.738 -0.043 0.000 1.445 28 Q HN 0.816 nan 8.270 nan 0.000 0.411 29 L N 1.445 122.300 121.223 -0.614 0.000 2.313 29 L HA 0.379 4.735 4.340 0.026 0.000 0.283 29 L C -0.998 175.581 176.870 -0.484 0.000 1.013 29 L CA 0.056 54.581 54.840 -0.525 0.000 0.816 29 L CB 1.387 43.003 42.059 -0.739 0.000 1.236 29 L HN 0.417 nan 8.230 nan 0.000 0.419 30 Q N 4.424 124.010 119.800 -0.356 0.000 2.327 30 Q HA 0.309 4.665 4.340 0.026 0.000 0.270 30 Q C -1.200 174.693 176.000 -0.178 0.000 1.022 30 Q CA -0.545 55.112 55.803 -0.242 0.000 0.773 30 Q CB 1.691 30.343 28.738 -0.143 0.000 1.251 30 Q HN 0.586 nan 8.270 nan 0.000 0.457 31 H N 4.173 123.216 119.070 -0.045 0.000 3.067 31 H HA 0.026 4.597 4.556 0.025 0.000 0.265 31 H C 1.133 176.506 175.328 0.074 0.000 1.234 31 H CA 0.280 56.340 56.048 0.020 0.000 1.452 31 H CB 0.412 30.125 29.762 -0.082 0.000 1.527 31 H HN 0.659 nan 8.280 nan 0.000 0.486 32 H N 0.997 120.099 119.070 0.054 0.000 2.465 32 H HA 0.128 4.700 4.556 0.026 0.000 0.289 32 H C 0.295 175.651 175.328 0.047 0.000 1.022 32 H CA -0.061 56.005 56.048 0.030 0.000 1.340 32 H CB 0.739 30.500 29.762 -0.000 0.000 1.437 32 H HN 0.346 nan 8.280 nan 0.000 0.539 33 S N 0.173 115.590 115.700 -0.471 0.000 2.607 33 S HA 0.366 4.851 4.470 0.026 0.000 0.273 33 S C -1.183 173.313 174.600 -0.174 0.000 1.148 33 S CA -0.959 57.033 58.200 -0.346 0.000 0.833 33 S CB 1.542 64.426 63.200 -0.526 0.000 1.130 33 S HN 0.141 nan 8.310 nan 0.000 0.470 34 K N 1.580 121.931 120.400 -0.081 0.000 2.447 34 K HA 0.267 4.602 4.320 0.026 0.000 0.281 34 K C 1.201 177.807 176.600 0.011 0.000 1.031 34 K CA 1.117 57.398 56.287 -0.011 0.000 1.019 34 K CB -0.239 32.257 32.500 -0.008 0.000 0.918 34 K HN 1.259 nan 8.250 nan 0.000 0.476 35 G N 2.586 111.439 108.800 0.089 0.000 2.179 35 G HA2 -0.296 3.680 3.960 0.026 0.000 0.257 35 G HA3 -0.296 3.680 3.960 0.026 0.000 0.257 35 G C -0.233 174.725 174.900 0.097 0.000 1.010 35 G CA 0.387 45.536 45.100 0.081 0.000 0.736 35 G HN 0.607 nan 8.290 nan 0.000 0.513 36 E N -0.893 119.388 120.200 0.136 0.000 2.331 36 E HA 0.710 5.075 4.350 0.026 0.000 0.275 36 E C -0.236 176.497 176.600 0.222 0.000 0.895 36 E CA -0.259 56.204 56.400 0.105 0.000 0.753 36 E CB 2.173 31.806 29.700 -0.112 0.000 1.216 36 E HN 0.906 nan 8.360 nan 0.000 0.434 37 A N 2.362 125.396 122.820 0.357 0.000 2.572 37 A HA 0.642 4.977 4.320 0.026 0.000 0.295 37 A C -1.319 176.338 177.584 0.120 0.000 1.072 37 A CA -0.818 51.371 52.037 0.254 0.000 0.691 37 A CB 1.513 20.488 19.000 -0.041 0.000 1.291 37 A HN 0.450 nan 8.150 nan 0.000 0.404 38 K N 0.972 121.329 120.400 -0.071 0.000 2.182 38 K HA 0.636 4.971 4.320 0.026 0.000 0.262 38 K C -1.169 175.298 176.600 -0.221 0.000 0.957 38 K CA -0.320 55.842 56.287 -0.210 0.000 0.842 38 K CB 1.802 34.117 32.500 -0.309 0.000 1.099 38 K HN 0.569 nan 8.250 nan 0.000 0.438 39 L N 5.275 126.308 121.223 -0.317 0.000 2.275 39 L HA 0.456 4.811 4.340 0.026 0.000 0.288 39 L C -0.559 176.024 176.870 -0.478 0.000 1.046 39 L CA -0.882 53.718 54.840 -0.400 0.000 0.805 39 L CB 0.345 42.012 42.059 -0.653 0.000 1.193 39 L HN 0.421 nan 8.230 nan 0.000 0.426 40 L N 1.854 123.023 121.223 -0.091 0.000 2.354 40 L HA 0.678 5.034 4.340 0.026 0.000 0.264 40 L C -0.604 176.500 176.870 0.391 0.000 1.008 40 L CA -0.839 54.084 54.840 0.139 0.000 0.819 40 L CB 1.833 43.925 42.059 0.056 0.000 1.339 40 L HN 0.393 nan 8.230 nan 0.000 0.420 41 K N 1.181 121.828 120.400 0.412 0.000 2.507 41 K HA 0.328 4.663 4.320 0.026 0.000 0.253 41 K C -1.176 175.514 176.600 0.150 0.000 0.969 41 K CA -0.416 56.031 56.287 0.266 0.000 0.908 41 K CB 0.783 33.359 32.500 0.128 0.000 1.127 41 K HN 0.727 nan 8.250 nan 0.000 0.437 42 D N 3.835 124.325 120.400 0.149 0.000 3.688 42 D HA -0.202 4.453 4.640 0.026 0.000 0.214 42 D C 0.984 177.331 176.300 0.077 0.000 1.071 42 D CA 2.317 56.379 54.000 0.104 0.000 1.124 42 D CB -0.439 40.406 40.800 0.075 0.000 0.760 42 D HN 0.981 nan 8.370 nan 0.000 0.383 43 G N 2.882 111.722 108.800 0.068 0.000 5.431 43 G HA2 -0.449 3.527 3.960 0.026 0.000 0.322 43 G HA3 -0.449 3.527 3.960 0.026 0.000 0.322 43 G C 0.414 175.340 174.900 0.044 0.000 1.370 43 G CA 0.635 45.760 45.100 0.042 0.000 0.963 43 G HN 0.657 nan 8.290 nan 0.000 0.797 44 K N 1.207 121.642 120.400 0.058 0.000 2.472 44 K HA 0.395 4.730 4.320 0.026 0.000 0.280 44 K C 0.488 177.143 176.600 0.091 0.000 1.028 44 K CA -0.096 56.228 56.287 0.063 0.000 1.045 44 K CB 1.214 33.755 32.500 0.067 0.000 0.902 44 K HN 0.268 nan 8.250 nan 0.000 0.478 45 V N 6.063 125.988 119.914 0.019 0.000 2.485 45 V HA -0.071 4.065 4.120 0.026 0.000 0.287 45 V C 0.627 176.741 176.094 0.032 0.000 1.022 45 V CA 0.478 62.751 62.300 -0.046 0.000 1.067 45 V CB -0.441 31.315 31.823 -0.111 0.000 0.967 45 V HN 0.739 nan 8.190 nan 0.000 0.479 46 F N 3.561 123.501 119.950 -0.018 0.000 2.706 46 F HA 0.605 5.146 4.527 0.023 0.000 0.313 46 F C 0.431 176.212 175.800 -0.032 0.000 1.096 46 F CA -0.678 57.316 58.000 -0.011 0.000 1.219 46 F CB 0.225 39.242 39.000 0.028 0.000 1.051 46 F HN 0.375 nan 8.300 nan 0.000 0.568 47 R N 0.778 120.996 120.500 -0.468 0.000 2.644 47 R HA 0.581 4.937 4.340 0.026 0.000 0.257 47 R C -2.365 173.766 176.300 -0.282 0.000 1.082 47 R CA -0.638 55.255 56.100 -0.346 0.000 0.927 47 R CB 2.154 32.219 30.300 -0.392 0.000 1.258 47 R HN -0.028 nan 8.270 nan 0.000 0.459 48 V N 4.458 124.270 119.914 -0.170 0.000 2.459 48 V HA 0.615 4.751 4.120 0.026 0.000 0.295 48 V C -0.046 176.041 176.094 -0.011 0.000 1.029 48 V CA -0.614 61.633 62.300 -0.088 0.000 0.874 48 V CB 1.414 33.202 31.823 -0.060 0.000 0.985 48 V HN 0.571 nan 8.190 nan 0.000 0.438 49 V N 2.477 122.430 119.914 0.065 0.000 3.074 49 V HA 0.738 4.873 4.120 0.026 0.000 0.314 49 V C -0.400 175.769 176.094 0.125 0.000 1.117 49 V CA -1.135 61.241 62.300 0.127 0.000 1.014 49 V CB 2.137 34.087 31.823 0.211 0.000 1.057 49 V HN 0.790 nan 8.190 nan 0.000 0.438 50 R N 0.098 120.628 120.500 0.050 0.000 2.691 50 R HA 0.411 4.766 4.340 0.026 0.000 0.259 50 R C 1.133 177.305 176.300 -0.215 0.000 1.048 50 R CA -0.265 55.815 56.100 -0.034 0.000 1.086 50 R CB 1.319 31.574 30.300 -0.075 0.000 1.166 50 R HN 1.004 nan 8.270 nan 0.000 0.526 51 E N 1.227 121.220 120.200 -0.344 0.000 2.136 51 E HA -0.326 4.039 4.350 0.026 0.000 0.208 51 E C 1.181 177.237 176.600 -0.907 0.000 1.035 51 E CA 2.315 58.192 56.400 -0.873 0.000 0.838 51 E CB -0.033 29.380 29.700 -0.478 0.000 0.748 51 E HN 0.585 nan 8.360 nan 0.000 0.459 52 N N 0.161 118.597 118.700 -0.440 0.000 2.635 52 N HA -0.147 4.609 4.740 0.026 0.000 0.191 52 N C 1.460 176.828 175.510 -0.236 0.000 1.155 52 N CA 1.016 53.911 53.050 -0.259 0.000 0.927 52 N CB -0.984 37.434 38.487 -0.116 0.000 0.976 52 N HN 0.204 nan 8.380 nan 0.000 0.448 53 C N -0.224 118.872 119.300 -0.339 0.000 2.563 53 C HA 0.236 4.712 4.460 0.026 0.000 0.268 53 C C 1.301 176.316 174.990 0.042 0.000 1.365 53 C CA 0.025 58.970 59.018 -0.122 0.000 1.754 53 C CB -1.078 26.691 27.740 0.048 0.000 1.932 53 C HN 0.767 nan 8.230 nan 0.000 0.536 54 W N -1.877 119.485 121.300 0.103 0.000 2.520 54 W HA 0.353 5.030 4.660 0.030 0.000 0.272 54 W C -0.082 176.483 176.519 0.078 0.000 0.984 54 W CA -0.198 57.212 57.345 0.108 0.000 1.314 54 W CB -0.740 28.821 29.460 0.168 0.000 0.945 54 W HN 0.109 nan 8.180 nan 0.000 0.596 55 D N 3.559 123.942 120.400 -0.027 0.000 2.396 55 D HA 0.219 4.875 4.640 0.026 0.000 0.225 55 D C -1.607 174.698 176.300 0.008 0.000 1.121 55 D CA -2.210 51.824 54.000 0.057 0.000 0.853 55 D CB 2.187 42.913 40.800 -0.124 0.000 1.043 55 D HN -0.262 nan 8.370 nan 0.000 0.500 56 P HA -0.110 nan 4.420 nan 0.000 0.217 56 P C 0.896 178.132 177.300 -0.107 0.000 1.150 56 P CA 1.049 64.123 63.100 -0.043 0.000 0.832 56 P CB 0.485 32.174 31.700 -0.018 0.000 0.787 57 E N -0.465 119.716 120.200 -0.032 0.000 2.058 57 E HA -0.125 4.240 4.350 0.026 0.000 0.194 57 E C 2.002 178.587 176.600 -0.025 0.000 0.997 57 E CA 1.182 57.574 56.400 -0.013 0.000 0.801 57 E CB -0.771 28.978 29.700 0.082 0.000 0.746 57 E HN 0.029 nan 8.360 nan 0.000 0.450 58 V N 1.334 121.233 119.914 -0.025 0.000 2.343 58 V HA -0.275 3.860 4.120 0.026 0.000 0.247 58 V C 2.245 178.337 176.094 -0.003 0.000 1.051 58 V CA 1.900 64.180 62.300 -0.032 0.000 1.036 58 V CB -0.532 31.237 31.823 -0.091 0.000 0.654 58 V HN 0.204 nan 8.190 nan 0.000 0.451 59 R N -0.395 120.113 120.500 0.013 0.000 2.073 59 R HA -0.115 4.241 4.340 0.026 0.000 0.234 59 R C 2.219 178.491 176.300 -0.047 0.000 1.134 59 R CA 1.622 57.747 56.100 0.043 0.000 0.952 59 R CB -0.525 29.834 30.300 0.098 0.000 0.850 59 R HN 0.375 nan 8.270 nan 0.000 0.433 60 I N 0.724 121.247 120.570 -0.078 0.000 2.264 60 I HA -0.288 3.897 4.170 0.026 0.000 0.248 60 I C 2.666 178.722 176.117 -0.101 0.000 1.111 60 I CA 1.397 62.602 61.300 -0.157 0.000 1.382 60 I CB -0.306 37.555 38.000 -0.233 0.000 1.060 60 I HN 0.106 nan 8.210 nan 0.000 0.418 61 R N 0.828 121.294 120.500 -0.057 0.000 2.075 61 R HA -0.169 4.186 4.340 0.026 0.000 0.232 61 R C 2.113 178.396 176.300 -0.029 0.000 1.126 61 R CA 1.606 57.686 56.100 -0.033 0.000 0.963 61 R CB -0.151 30.141 30.300 -0.013 0.000 0.858 61 R HN 0.414 nan 8.270 nan 0.000 0.435 62 E N 0.107 120.298 120.200 -0.016 0.000 2.150 62 E HA -0.182 4.183 4.350 0.026 0.000 0.193 62 E C 2.102 178.668 176.600 -0.057 0.000 0.985 62 E CA 1.452 57.855 56.400 0.005 0.000 0.814 62 E CB -0.073 29.692 29.700 0.109 0.000 0.752 62 E HN 0.417 nan 8.360 nan 0.000 0.466 63 M N 0.948 120.468 119.600 -0.134 0.000 2.117 63 M HA -0.171 4.324 4.480 0.026 0.000 0.262 63 M C 1.617 177.853 176.300 -0.106 0.000 1.065 63 M CA 1.218 56.419 55.300 -0.165 0.000 1.114 63 M CB -0.152 32.318 32.600 -0.217 0.000 1.361 63 M HN -0.032 nan 8.290 nan 0.000 0.408 64 D N 0.395 120.743 120.400 -0.087 0.000 2.097 64 D HA -0.166 4.489 4.640 0.026 0.000 0.195 64 D C 2.058 178.334 176.300 -0.040 0.000 0.989 64 D CA 1.308 55.271 54.000 -0.062 0.000 0.827 64 D CB -0.445 40.325 40.800 -0.050 0.000 0.966 64 D HN 0.458 nan 8.370 nan 0.000 0.456 65 Q N -0.146 119.636 119.800 -0.030 0.000 2.197 65 Q HA -0.121 4.234 4.340 0.026 0.000 0.207 65 Q C 1.443 177.436 176.000 -0.012 0.000 0.984 65 Q CA 0.947 56.742 55.803 -0.013 0.000 0.869 65 Q CB 0.147 28.884 28.738 -0.001 0.000 0.906 65 Q HN 0.096 nan 8.270 nan 0.000 0.426 66 K N -1.264 119.123 120.400 -0.022 0.000 2.358 66 K HA 0.134 4.470 4.320 0.026 0.000 0.197 66 K C 0.772 177.357 176.600 -0.025 0.000 1.025 66 K CA 0.682 56.959 56.287 -0.015 0.000 1.104 66 K CB 1.298 33.791 32.500 -0.011 0.000 0.855 66 K HN 0.307 nan 8.250 nan 0.000 0.531 67 G N 1.493 110.271 108.800 -0.037 0.000 2.149 67 G HA2 -0.214 3.762 3.960 0.026 0.000 0.235 67 G HA3 -0.214 3.762 3.960 0.026 0.000 0.235 67 G C -0.074 174.795 174.900 -0.051 0.000 1.018 67 G CA 0.132 45.209 45.100 -0.037 0.000 0.728 67 G HN 0.080 nan 8.290 nan 0.000 0.508 68 V N 0.956 120.825 119.914 -0.076 0.000 2.383 68 V HA 0.469 4.604 4.120 0.026 0.000 0.275 68 V C 1.514 177.538 176.094 -0.117 0.000 1.036 68 V CA 0.504 62.747 62.300 -0.096 0.000 0.889 68 V CB 1.250 32.996 31.823 -0.129 0.000 0.985 68 V HN 0.362 nan 8.190 nan 0.000 0.459 69 T N 3.635 118.128 114.554 -0.102 0.000 2.814 69 T HA 0.044 4.409 4.350 0.026 0.000 0.254 69 T C 0.511 175.121 174.700 -0.151 0.000 1.037 69 T CA 1.235 63.268 62.100 -0.112 0.000 1.143 69 T CB 0.302 69.124 68.868 -0.077 0.000 0.866 69 T HN 0.659 nan 8.240 nan 0.000 0.431 70 V N 0.373 120.213 119.914 -0.124 0.000 2.709 70 V HA 0.617 4.752 4.120 0.026 0.000 0.308 70 V C -1.728 174.318 176.094 -0.081 0.000 1.062 70 V CA -1.071 61.154 62.300 -0.126 0.000 0.901 70 V CB 2.135 33.910 31.823 -0.081 0.000 1.003 70 V HN 0.229 nan 8.190 nan 0.000 0.425 71 Q N 3.517 123.310 119.800 -0.013 0.000 2.271 71 Q HA 0.738 5.093 4.340 0.026 0.000 0.258 71 Q C -0.044 176.005 176.000 0.082 0.000 0.936 71 Q CA -0.502 55.332 55.803 0.050 0.000 0.909 71 Q CB 2.140 30.951 28.738 0.121 0.000 1.253 71 Q HN 1.151 nan 8.270 nan 0.000 0.440 72 A N 4.210 127.012 122.820 -0.030 0.000 2.347 72 A HA 0.358 4.694 4.320 0.026 0.000 0.287 72 A C -0.349 177.170 177.584 -0.109 0.000 1.199 72 A CA -0.372 51.617 52.037 -0.080 0.000 0.851 72 A CB -0.057 18.855 19.000 -0.148 0.000 1.118 72 A HN 0.703 nan 8.150 nan 0.000 0.525 73 L N 3.350 124.499 121.223 -0.125 0.000 2.292 73 L HA 0.528 4.883 4.340 0.026 0.000 0.284 73 L C 0.593 177.385 176.870 -0.131 0.000 1.065 73 L CA -0.195 54.557 54.840 -0.148 0.000 0.806 73 L CB 1.373 43.291 42.059 -0.234 0.000 1.175 73 L HN 0.839 nan 8.230 nan 0.000 0.431 74 S N 0.411 116.090 115.700 -0.035 0.000 2.627 74 S HA 0.488 4.974 4.470 0.026 0.000 0.283 74 S C -0.409 174.289 174.600 0.164 0.000 1.127 74 S CA -0.768 57.472 58.200 0.067 0.000 0.863 74 S CB 1.942 65.245 63.200 0.171 0.000 1.121 74 S HN 0.510 nan 8.310 nan 0.000 0.479 75 T N 0.576 115.228 114.554 0.163 0.000 2.766 75 T HA 0.371 4.736 4.350 0.026 0.000 0.295 75 T C -0.087 174.696 174.700 0.139 0.000 1.024 75 T CA -0.367 61.809 62.100 0.127 0.000 1.018 75 T CB 0.121 69.022 68.868 0.055 0.000 1.002 75 T HN 0.608 nan 8.240 nan 0.000 0.532 76 V N 6.081 126.024 119.914 0.049 0.000 2.521 76 V HA 0.142 4.278 4.120 0.026 0.000 0.286 76 V C -1.294 174.588 176.094 -0.355 0.000 1.034 76 V CA -1.036 61.214 62.300 -0.082 0.000 1.045 76 V CB 0.907 32.813 31.823 0.139 0.000 0.974 76 V HN 0.825 nan 8.190 nan 0.000 0.480 77 P HA -0.136 nan 4.420 nan 0.000 0.218 77 P C 1.650 178.444 177.300 -0.843 0.000 1.146 77 P CA 0.825 63.143 63.100 -1.302 0.000 0.813 77 P CB 0.227 31.404 31.700 -0.872 0.000 0.778 78 V N -1.004 118.780 119.914 -0.217 0.000 2.867 78 V HA -0.189 3.947 4.120 0.026 0.000 0.260 78 V C 1.764 177.902 176.094 0.073 0.000 1.099 78 V CA 1.521 63.862 62.300 0.069 0.000 1.122 78 V CB -0.927 30.986 31.823 0.150 0.000 0.708 78 V HN 0.060 nan 8.190 nan 0.000 0.490 79 M N -1.344 118.206 119.600 -0.083 0.000 2.557 79 M HA -0.004 4.491 4.480 0.026 0.000 0.259 79 M C 1.927 178.193 176.300 -0.056 0.000 1.086 79 M CA 0.900 56.179 55.300 -0.034 0.000 1.096 79 M CB -1.213 31.329 32.600 -0.096 0.000 1.424 79 M HN 0.331 nan 8.290 nan 0.000 0.488 80 F N 1.944 121.663 119.950 -0.385 0.000 2.087 80 F HA -0.218 4.324 4.527 0.024 0.000 0.299 80 F C 1.634 177.058 175.800 -0.627 0.000 1.100 80 F CA 0.950 58.435 58.000 -0.859 0.000 1.226 80 F CB -1.479 36.269 39.000 -2.087 0.000 0.983 80 F HN 0.239 nan 8.300 nan 0.000 0.479 81 S N -1.450 114.163 115.700 -0.145 0.000 3.682 81 S HA -0.239 4.246 4.470 0.026 0.000 0.354 81 S C 0.551 174.930 174.600 -0.368 0.000 1.034 81 S CA 0.525 58.566 58.200 -0.265 0.000 1.084 81 S CB -2.266 60.801 63.200 -0.222 0.000 0.903 81 S HN 0.351 nan 8.310 nan 0.000 0.470 82 Y N 0.073 120.358 120.300 -0.025 0.000 2.497 82 Y HA -0.030 4.535 4.550 0.024 0.000 0.292 82 Y C 2.070 177.919 175.900 -0.085 0.000 1.137 82 Y CA 0.290 58.364 58.100 -0.043 0.000 1.285 82 Y CB -0.725 37.809 38.460 0.124 0.000 0.991 82 Y HN 0.896 nan 8.280 nan 0.000 0.556 83 W N 0.072 121.471 121.300 0.165 0.000 2.595 83 W HA 0.397 5.068 4.660 0.018 0.000 0.257 83 W C 0.672 177.157 176.519 -0.058 0.000 1.267 83 W CA 0.339 57.694 57.345 0.016 0.000 1.300 83 W CB -0.934 28.503 29.460 -0.038 0.000 1.120 83 W HN -0.025 nan 8.180 nan 0.000 0.618 84 A N 2.156 124.445 122.820 -0.884 0.000 2.250 84 A HA 0.343 4.679 4.320 0.026 0.000 0.283 84 A C 0.249 177.678 177.584 -0.258 0.000 1.206 84 A CA -0.682 50.872 52.037 -0.805 0.000 0.840 84 A CB 0.272 18.541 19.000 -1.217 0.000 1.220 84 A HN 0.132 nan 8.150 nan 0.000 0.505 85 K N 0.304 120.651 120.400 -0.088 0.000 2.436 85 K HA 0.155 4.491 4.320 0.026 0.000 0.275 85 K C -1.928 174.626 176.600 -0.076 0.000 0.999 85 K CA -1.087 55.170 56.287 -0.050 0.000 0.980 85 K CB 0.311 32.831 32.500 0.033 0.000 0.919 85 K HN 0.288 nan 8.250 nan 0.000 0.484 86 P HA -0.204 nan 4.420 nan 0.000 0.216 86 P C 0.553 177.816 177.300 -0.062 0.000 1.153 86 P CA 1.282 64.345 63.100 -0.062 0.000 0.858 86 P CB 0.279 31.955 31.700 -0.041 0.000 0.789 87 E N -0.694 119.474 120.200 -0.054 0.000 2.158 87 E HA -0.116 4.250 4.350 0.026 0.000 0.191 87 E C 1.422 177.952 176.600 -0.118 0.000 0.982 87 E CA 0.934 57.302 56.400 -0.052 0.000 0.823 87 E CB -0.608 29.081 29.700 -0.017 0.000 0.766 87 E HN 0.356 nan 8.360 nan 0.000 0.468 88 D N 0.393 120.655 120.400 -0.230 0.000 2.103 88 D HA -0.079 4.577 4.640 0.026 0.000 0.199 88 D C 1.894 177.892 176.300 -0.503 0.000 0.978 88 D CA 1.198 54.787 54.000 -0.685 0.000 0.829 88 D CB -0.545 39.697 40.800 -0.930 0.000 0.981 88 D HN 0.070 nan 8.370 nan 0.000 0.464 89 T N 1.587 116.024 114.554 -0.196 0.000 2.720 89 T HA -0.148 4.217 4.350 0.026 0.000 0.268 89 T C 1.948 176.623 174.700 -0.041 0.000 1.037 89 T CA 0.722 62.783 62.100 -0.064 0.000 1.144 89 T CB -0.351 68.476 68.868 -0.068 0.000 0.864 89 T HN 0.050 nan 8.240 nan 0.000 0.444 90 L N 2.139 123.331 121.223 -0.052 0.000 2.046 90 L HA -0.048 4.307 4.340 0.026 0.000 0.208 90 L C 2.163 179.032 176.870 -0.002 0.000 1.077 90 L CA 1.752 56.580 54.840 -0.020 0.000 0.747 90 L CB -0.877 41.170 42.059 -0.021 0.000 0.896 90 L HN 0.208 nan 8.230 nan 0.000 0.432 91 N N -0.087 118.610 118.700 -0.006 0.000 2.069 91 N HA -0.245 4.511 4.740 0.026 0.000 0.191 91 N C 2.008 177.574 175.510 0.093 0.000 1.031 91 N CA 2.025 55.115 53.050 0.067 0.000 0.852 91 N CB -0.255 38.327 38.487 0.159 0.000 1.018 91 N HN 0.426 nan 8.380 nan 0.000 0.423 92 L N 1.598 122.883 121.223 0.104 0.000 2.042 92 L HA -0.132 4.223 4.340 0.026 0.000 0.210 92 L C 2.679 179.566 176.870 0.027 0.000 1.076 92 L CA 1.490 56.373 54.840 0.071 0.000 0.749 92 L CB -1.098 41.012 42.059 0.085 0.000 0.893 92 L HN 0.261 nan 8.230 nan 0.000 0.432 93 C N -0.496 118.824 119.300 0.032 0.000 2.398 93 C HA -0.219 4.256 4.460 0.026 0.000 0.276 93 C C 2.722 177.735 174.990 0.038 0.000 1.222 93 C CA 1.251 60.292 59.018 0.038 0.000 1.746 93 C CB -1.013 26.749 27.740 0.037 0.000 2.039 93 C HN 0.635 nan 8.230 nan 0.000 0.470 94 Q N -0.010 119.808 119.800 0.029 0.000 2.084 94 Q HA -0.178 4.177 4.340 0.026 0.000 0.202 94 Q C 2.239 178.256 176.000 0.029 0.000 0.978 94 Q CA 1.305 57.121 55.803 0.023 0.000 0.844 94 Q CB -0.316 28.431 28.738 0.015 0.000 0.898 94 Q HN 0.731 nan 8.270 nan 0.000 0.426 95 L N 0.521 121.761 121.223 0.027 0.000 2.017 95 L HA -0.194 4.161 4.340 0.026 0.000 0.208 95 L C 2.028 178.915 176.870 0.029 0.000 1.073 95 L CA 1.197 56.052 54.840 0.025 0.000 0.745 95 L CB -0.090 41.978 42.059 0.015 0.000 0.894 95 L HN 0.226 nan 8.230 nan 0.000 0.432 96 L N -0.372 120.858 121.223 0.012 0.000 2.056 96 L HA -0.195 4.161 4.340 0.026 0.000 0.207 96 L C 2.160 179.087 176.870 0.096 0.000 1.078 96 L CA 1.805 56.658 54.840 0.021 0.000 0.749 96 L CB -0.913 41.137 42.059 -0.014 0.000 0.901 96 L HN 0.377 nan 8.230 nan 0.000 0.433 97 N N 0.103 118.879 118.700 0.126 0.000 2.084 97 N HA -0.175 4.580 4.740 0.026 0.000 0.190 97 N C 1.605 177.233 175.510 0.197 0.000 1.030 97 N CA 1.220 54.408 53.050 0.229 0.000 0.849 97 N CB -0.140 38.446 38.487 0.164 0.000 1.012 97 N HN 0.309 nan 8.380 nan 0.000 0.423 98 N N 1.072 119.827 118.700 0.091 0.000 2.120 98 N HA -0.168 4.587 4.740 0.026 0.000 0.188 98 N C 1.274 176.848 175.510 0.106 0.000 1.024 98 N CA 1.088 54.180 53.050 0.070 0.000 0.852 98 N CB -0.539 37.970 38.487 0.037 0.000 1.003 98 N HN 0.324 nan 8.380 nan 0.000 0.424 99 D N 0.107 120.570 120.400 0.106 0.000 2.104 99 D HA -0.120 4.536 4.640 0.026 0.000 0.194 99 D C 1.905 178.280 176.300 0.125 0.000 0.994 99 D CA 0.645 54.710 54.000 0.108 0.000 0.830 99 D CB -0.108 40.752 40.800 0.100 0.000 0.959 99 D HN 0.015 nan 8.370 nan 0.000 0.452 100 L N 0.325 121.640 121.223 0.154 0.000 2.056 100 L HA 0.067 4.423 4.340 0.026 0.000 0.207 100 L C 2.298 179.304 176.870 0.226 0.000 1.078 100 L CA 1.862 56.784 54.840 0.136 0.000 0.749 100 L CB -1.005 41.125 42.059 0.118 0.000 0.901 100 L HN 0.147 nan 8.230 nan 0.000 0.433 101 A N -1.858 121.192 122.820 0.383 0.000 1.933 101 A HA -0.200 4.135 4.320 0.026 0.000 0.218 101 A C 2.429 180.132 177.584 0.198 0.000 1.175 101 A CA 1.956 54.207 52.037 0.356 0.000 0.628 101 A CB -0.847 18.257 19.000 0.174 0.000 0.814 101 A HN 0.470 nan 8.150 nan 0.000 0.444 102 S N -0.394 115.394 115.700 0.147 0.000 2.359 102 S HA -0.159 4.326 4.470 0.026 0.000 0.224 102 S C 2.082 176.768 174.600 0.143 0.000 1.035 102 S CA 1.937 60.209 58.200 0.120 0.000 1.018 102 S CB -0.627 62.635 63.200 0.103 0.000 0.876 102 S HN 0.713 nan 8.310 nan 0.000 0.448 103 T N 2.015 116.657 114.554 0.146 0.000 2.720 103 T HA -0.080 4.286 4.350 0.026 0.000 0.268 103 T C 1.919 176.779 174.700 0.267 0.000 1.037 103 T CA 1.318 63.520 62.100 0.171 0.000 1.144 103 T CB -0.467 68.413 68.868 0.019 0.000 0.864 103 T HN 0.183 nan 8.240 nan 0.000 0.444 104 V N 1.237 121.282 119.914 0.218 0.000 2.343 104 V HA -0.156 3.979 4.120 0.026 0.000 0.247 104 V C 2.674 178.912 176.094 0.240 0.000 1.051 104 V CA 1.325 63.791 62.300 0.277 0.000 1.036 104 V CB -0.721 31.241 31.823 0.232 0.000 0.654 104 V HN 0.324 nan 8.190 nan 0.000 0.451 105 V N 0.077 120.095 119.914 0.173 0.000 2.332 105 V HA -0.263 3.873 4.120 0.026 0.000 0.248 105 V C 2.492 178.625 176.094 0.065 0.000 1.055 105 V CA 2.385 64.749 62.300 0.106 0.000 1.038 105 V CB -0.808 31.061 31.823 0.077 0.000 0.651 105 V HN 0.588 nan 8.190 nan 0.000 0.450 106 S N -1.780 113.966 115.700 0.077 0.000 2.447 106 S HA -0.080 4.405 4.470 0.026 0.000 0.233 106 S C 0.575 174.953 174.600 -0.370 0.000 1.006 106 S CA 1.120 59.247 58.200 -0.121 0.000 0.957 106 S CB -0.226 62.939 63.200 -0.058 0.000 0.773 106 S HN 0.723 nan 8.310 nan 0.000 0.507 107 Y N -0.066 120.326 120.300 0.154 0.000 2.512 107 Y HA 0.298 4.864 4.550 0.025 0.000 0.326 107 Y C -2.299 173.623 175.900 0.036 0.000 1.008 107 Y CA -1.847 56.301 58.100 0.080 0.000 1.139 107 Y CB 0.834 39.339 38.460 0.075 0.000 1.137 107 Y HN 0.079 nan 8.280 nan 0.000 0.630 108 P HA -0.105 nan 4.420 nan 0.000 0.237 108 P C 0.904 178.230 177.300 0.043 0.000 1.178 108 P CA 0.974 64.132 63.100 0.097 0.000 0.766 108 P CB 0.259 31.997 31.700 0.063 0.000 0.876 109 R N -1.175 119.328 120.500 0.004 0.000 2.362 109 R HA 0.256 4.611 4.340 0.026 0.000 0.227 109 R C 1.179 177.412 176.300 -0.113 0.000 0.905 109 R CA -0.182 55.895 56.100 -0.038 0.000 1.067 109 R CB 0.053 30.334 30.300 -0.031 0.000 1.078 109 R HN -0.044 nan 8.270 nan 0.000 0.516 110 R N -0.067 120.302 120.500 -0.218 0.000 2.316 110 R HA 0.307 4.662 4.340 0.026 0.000 0.201 110 R C -0.491 175.442 176.300 -0.613 0.000 0.888 110 R CA 0.330 56.126 56.100 -0.506 0.000 1.041 110 R CB 0.310 30.113 30.300 -0.828 0.000 1.115 110 R HN 0.044 nan 8.270 nan 0.000 0.559 111 F N -0.117 119.834 119.950 0.001 0.000 2.588 111 F HA 0.526 5.070 4.527 0.027 0.000 0.314 111 F C 0.229 176.014 175.800 -0.025 0.000 1.069 111 F CA -1.828 56.156 58.000 -0.027 0.000 0.931 111 F CB 1.704 40.700 39.000 -0.005 0.000 1.260 111 F HN -0.299 nan 8.300 nan 0.000 0.465 112 V N -1.082 118.925 119.914 0.155 0.000 3.141 112 V HA 1.065 5.200 4.120 0.026 0.000 0.312 112 V C -0.535 175.487 176.094 -0.120 0.000 1.157 112 V CA -0.999 61.319 62.300 0.030 0.000 1.041 112 V CB 1.564 33.384 31.823 -0.005 0.000 1.071 112 V HN 1.001 nan 8.190 nan 0.000 0.441 113 G N 1.187 109.791 108.800 -0.327 0.000 2.461 113 G HA2 0.694 4.669 3.960 0.026 0.000 0.323 113 G HA3 0.694 4.669 3.960 0.026 0.000 0.323 113 G C -1.241 173.157 174.900 -0.837 0.000 1.229 113 G CA -0.857 43.740 45.100 -0.838 0.000 0.941 113 G HN 0.853 nan 8.290 nan 0.000 0.477 114 L N 2.575 123.462 121.223 -0.560 0.000 2.316 114 L HA 0.516 4.871 4.340 0.026 0.000 0.280 114 L C 0.977 177.768 176.870 -0.131 0.000 1.006 114 L CA -0.842 53.856 54.840 -0.236 0.000 0.836 114 L CB 1.643 43.666 42.059 -0.060 0.000 1.221 114 L HN 0.667 nan 8.230 nan 0.000 0.418 115 G N 1.130 109.975 108.800 0.076 0.000 2.588 115 G HA2 0.431 4.407 3.960 0.026 0.000 0.281 115 G HA3 0.431 4.407 3.960 0.026 0.000 0.281 115 G C -0.590 174.412 174.900 0.170 0.000 1.236 115 G CA -0.147 45.106 45.100 0.254 0.000 0.969 115 G HN 0.386 nan 8.290 nan 0.000 0.504 116 T N -0.627 114.023 114.554 0.159 0.000 2.887 116 T HA 0.639 5.004 4.350 0.026 0.000 0.288 116 T C -0.582 174.162 174.700 0.073 0.000 1.021 116 T CA -0.500 61.669 62.100 0.115 0.000 1.000 116 T CB 0.698 69.661 68.868 0.157 0.000 1.034 116 T HN 0.311 nan 8.240 nan 0.000 0.467 117 L N 4.964 126.209 121.223 0.036 0.000 2.354 117 L HA 0.552 4.908 4.340 0.026 0.000 0.264 117 L C -2.120 174.776 176.870 0.044 0.000 1.008 117 L CA -2.595 52.254 54.840 0.015 0.000 0.819 117 L CB 2.629 44.666 42.059 -0.036 0.000 1.339 117 L HN 0.470 nan 8.230 nan 0.000 0.420 118 P HA 0.108 nan 4.420 nan 0.000 0.237 118 P C 0.543 177.790 177.300 -0.087 0.000 1.788 118 P CA -0.269 62.835 63.100 0.007 0.000 1.061 118 P CB 0.421 32.113 31.700 -0.013 0.000 1.967 119 M N 0.929 120.382 119.600 -0.244 0.000 2.358 119 M HA -0.145 4.350 4.480 0.026 0.000 0.264 119 M C 2.012 178.174 176.300 -0.230 0.000 1.064 119 M CA 1.507 56.574 55.300 -0.388 0.000 1.093 119 M CB -1.022 31.070 32.600 -0.845 0.000 1.401 119 M HN 0.329 nan 8.290 nan 0.000 0.440 120 Q N 0.489 120.150 119.800 -0.231 0.000 2.437 120 Q HA 0.036 4.391 4.340 0.026 0.000 0.210 120 Q C -0.053 175.940 176.000 -0.011 0.000 0.972 120 Q CA 1.059 56.769 55.803 -0.156 0.000 0.903 120 Q CB -0.194 28.427 28.738 -0.195 0.000 0.967 120 Q HN 0.365 nan 8.270 nan 0.000 0.486 121 A N 1.652 124.473 122.820 0.002 0.000 2.545 121 A HA 0.519 4.855 4.320 0.026 0.000 0.300 121 A C -2.291 175.297 177.584 0.006 0.000 1.252 121 A CA -1.418 50.638 52.037 0.031 0.000 0.753 121 A CB 1.461 20.458 19.000 -0.005 0.000 1.144 121 A HN -0.024 nan 8.150 nan 0.000 0.457 122 P HA -0.186 nan 4.420 nan 0.000 0.218 122 P C 1.329 178.593 177.300 -0.060 0.000 1.148 122 P CA 1.345 64.409 63.100 -0.059 0.000 0.822 122 P CB 0.441 32.078 31.700 -0.105 0.000 0.784 123 E N -0.217 119.961 120.200 -0.035 0.000 2.072 123 E HA -0.137 4.228 4.350 0.026 0.000 0.191 123 E C 1.858 178.440 176.600 -0.031 0.000 0.985 123 E CA 0.866 57.246 56.400 -0.032 0.000 0.801 123 E CB -0.480 29.208 29.700 -0.020 0.000 0.750 123 E HN 0.142 nan 8.360 nan 0.000 0.452 124 L N 0.213 121.420 121.223 -0.027 0.000 2.093 124 L HA -0.103 4.252 4.340 0.026 0.000 0.208 124 L C 2.652 179.501 176.870 -0.035 0.000 1.085 124 L CA 0.889 55.713 54.840 -0.027 0.000 0.755 124 L CB -0.508 41.536 42.059 -0.024 0.000 0.904 124 L HN 0.203 nan 8.230 nan 0.000 0.435 125 A N -0.136 122.655 122.820 -0.048 0.000 1.898 125 A HA -0.119 4.216 4.320 0.026 0.000 0.216 125 A C 2.366 179.914 177.584 -0.060 0.000 1.181 125 A CA 1.458 53.458 52.037 -0.061 0.000 0.620 125 A CB -0.725 18.216 19.000 -0.097 0.000 0.819 125 A HN 0.167 nan 8.150 nan 0.000 0.442 126 V N 0.386 120.262 119.914 -0.063 0.000 2.343 126 V HA -0.247 3.888 4.120 0.026 0.000 0.247 126 V C 2.546 178.616 176.094 -0.040 0.000 1.051 126 V CA 2.196 64.462 62.300 -0.056 0.000 1.036 126 V CB -0.532 31.259 31.823 -0.054 0.000 0.654 126 V HN 0.464 nan 8.190 nan 0.000 0.451 127 K N -0.313 120.066 120.400 -0.035 0.000 2.097 127 K HA -0.190 4.145 4.320 0.026 0.000 0.205 127 K C 2.175 178.757 176.600 -0.030 0.000 1.050 127 K CA 1.440 57.709 56.287 -0.029 0.000 0.938 127 K CB -0.105 32.381 32.500 -0.024 0.000 0.718 127 K HN 0.430 nan 8.250 nan 0.000 0.442 128 E N 1.160 121.343 120.200 -0.028 0.000 2.158 128 E HA -0.076 4.289 4.350 0.026 0.000 0.191 128 E C 1.888 178.473 176.600 -0.026 0.000 0.982 128 E CA 0.795 57.180 56.400 -0.025 0.000 0.823 128 E CB -0.046 29.645 29.700 -0.013 0.000 0.766 128 E HN 0.164 nan 8.360 nan 0.000 0.468 129 M N 0.156 119.742 119.600 -0.024 0.000 2.086 129 M HA -0.199 4.297 4.480 0.026 0.000 0.261 129 M C 1.771 178.055 176.300 -0.027 0.000 1.067 129 M CA 1.865 57.155 55.300 -0.017 0.000 1.116 129 M CB -0.105 32.480 32.600 -0.024 0.000 1.348 129 M HN 0.088 nan 8.290 nan 0.000 0.407 130 E N -0.267 119.914 120.200 -0.032 0.000 2.097 130 E HA -0.285 4.080 4.350 0.026 0.000 0.196 130 E C 2.140 178.710 176.600 -0.051 0.000 1.000 130 E CA 1.464 57.843 56.400 -0.035 0.000 0.804 130 E CB -0.294 29.388 29.700 -0.030 0.000 0.740 130 E HN 0.501 nan 8.360 nan 0.000 0.454 131 R N 0.404 120.867 120.500 -0.061 0.000 2.066 131 R HA -0.128 4.228 4.340 0.026 0.000 0.232 131 R C 2.371 178.579 176.300 -0.154 0.000 1.131 131 R CA 1.517 57.563 56.100 -0.089 0.000 0.955 131 R CB -0.402 29.852 30.300 -0.077 0.000 0.851 131 R HN 0.250 nan 8.270 nan 0.000 0.432 132 C N -0.061 119.141 119.300 -0.163 0.000 2.413 132 C HA -0.076 4.399 4.460 0.026 0.000 0.276 132 C C 2.679 177.523 174.990 -0.243 0.000 1.248 132 C CA 0.634 59.470 59.018 -0.303 0.000 1.742 132 C CB -0.634 27.060 27.740 -0.077 0.000 2.017 132 C HN 0.364 nan 8.230 nan 0.000 0.481 133 V N 0.869 120.728 119.914 -0.091 0.000 2.255 133 V HA -0.145 3.990 4.120 0.026 0.000 0.243 133 V C 2.506 178.566 176.094 -0.058 0.000 1.038 133 V CA 1.660 63.935 62.300 -0.042 0.000 1.008 133 V CB -0.546 31.268 31.823 -0.015 0.000 0.645 133 V HN 0.474 nan 8.190 nan 0.000 0.449 134 K N 0.081 120.444 120.400 -0.062 0.000 2.103 134 K HA -0.085 4.251 4.320 0.026 0.000 0.204 134 K C 1.929 178.488 176.600 -0.068 0.000 1.052 134 K CA 1.317 57.572 56.287 -0.053 0.000 0.945 134 K CB -0.075 32.400 32.500 -0.042 0.000 0.722 134 K HN 0.609 nan 8.250 nan 0.000 0.443 135 E N 0.189 120.328 120.200 -0.102 0.000 2.244 135 E HA 0.082 4.447 4.350 0.026 0.000 0.196 135 E C 2.024 178.535 176.600 -0.148 0.000 0.939 135 E CA 0.196 56.532 56.400 -0.106 0.000 0.884 135 E CB 0.207 29.847 29.700 -0.099 0.000 0.850 135 E HN 0.123 nan 8.360 nan 0.000 0.481 136 L N 0.026 121.090 121.223 -0.265 0.000 2.477 136 L HA 0.224 4.580 4.340 0.026 0.000 0.220 136 L C 1.348 178.061 176.870 -0.261 0.000 1.106 136 L CA 0.501 55.101 54.840 -0.400 0.000 0.851 136 L CB 0.122 41.623 42.059 -0.930 0.000 0.994 136 L HN 0.303 nan 8.230 nan 0.000 0.462 137 G N 0.139 108.846 108.800 -0.154 0.000 2.143 137 G HA2 -0.275 3.701 3.960 0.026 0.000 0.248 137 G HA3 -0.275 3.701 3.960 0.026 0.000 0.248 137 G C 0.085 175.098 174.900 0.188 0.000 0.991 137 G CA -0.389 44.721 45.100 0.015 0.000 0.689 137 G HN 0.075 nan 8.290 nan 0.000 0.522 138 F N 0.463 120.411 119.950 -0.004 0.000 2.518 138 F HA 0.333 4.875 4.527 0.025 0.000 0.359 138 F C -0.153 175.628 175.800 -0.032 0.000 1.118 138 F CA -1.932 56.062 58.000 -0.010 0.000 1.287 138 F CB 0.588 39.586 39.000 -0.004 0.000 1.132 138 F HN -0.048 nan 8.300 nan 0.000 0.587 139 P HA 0.185 nan 4.420 nan 0.000 0.245 139 P C 0.333 177.600 177.300 -0.055 0.000 1.206 139 P CA 0.683 63.784 63.100 0.001 0.000 0.781 139 P CB 0.841 32.508 31.700 -0.054 0.000 0.994 140 G N -0.816 107.987 108.800 0.004 0.000 2.428 140 G HA2 0.483 4.459 3.960 0.026 0.000 0.304 140 G HA3 0.483 4.459 3.960 0.026 0.000 0.304 140 G C -1.768 173.167 174.900 0.057 0.000 1.303 140 G CA -0.199 44.888 45.100 -0.023 0.000 0.825 140 G HN 0.031 nan 8.290 nan 0.000 0.484 141 V N -2.837 117.119 119.914 0.070 0.000 3.078 141 V HA 0.845 4.980 4.120 0.026 0.000 0.311 141 V C -0.607 175.578 176.094 0.151 0.000 1.138 141 V CA -0.943 61.420 62.300 0.104 0.000 1.007 141 V CB 1.664 33.536 31.823 0.081 0.000 1.045 141 V HN 1.030 nan 8.190 nan 0.000 0.432 142 Q N 2.557 122.462 119.800 0.176 0.000 2.290 142 Q HA 0.761 5.116 4.340 0.026 0.000 0.259 142 Q C -0.922 175.096 176.000 0.030 0.000 0.941 142 Q CA -0.687 55.260 55.803 0.240 0.000 0.912 142 Q CB 1.706 30.690 28.738 0.410 0.000 1.244 142 Q HN 0.938 nan 8.270 nan 0.000 0.441 143 I N -0.104 120.413 120.570 -0.089 0.000 3.002 143 I HA 0.822 5.007 4.170 0.026 0.000 0.310 143 I C 0.135 176.045 176.117 -0.345 0.000 1.087 143 I CA -1.295 59.784 61.300 -0.369 0.000 1.017 143 I CB 1.835 39.711 38.000 -0.207 0.000 1.226 143 I HN 0.603 nan 8.210 nan 0.000 0.443 144 G N 0.781 109.253 108.800 -0.547 0.000 2.537 144 G HA2 0.368 4.344 3.960 0.026 0.000 0.273 144 G HA3 0.368 4.344 3.960 0.026 0.000 0.273 144 G C 0.851 175.833 174.900 0.137 0.000 1.189 144 G CA 0.125 45.154 45.100 -0.118 0.000 0.881 144 G HN 0.884 nan 8.290 nan 0.000 0.535 145 T N -2.121 112.636 114.554 0.338 0.000 2.962 145 T HA -0.025 4.340 4.350 0.026 0.000 0.270 145 T C 0.833 175.750 174.700 0.362 0.000 1.088 145 T CA 1.580 63.875 62.100 0.325 0.000 1.127 145 T CB -0.526 68.556 68.868 0.357 0.000 0.883 145 T HN 0.870 nan 8.240 nan 0.000 0.493 146 H N -1.967 117.352 119.070 0.415 0.000 3.017 146 H HA 0.602 5.173 4.556 0.026 0.000 0.346 146 H C -2.186 173.400 175.328 0.430 0.000 1.286 146 H CA -1.242 55.004 56.048 0.329 0.000 1.120 146 H CB 1.603 31.511 29.762 0.242 0.000 1.860 146 H HN -0.009 nan 8.280 nan 0.000 0.542 147 V N 2.842 122.966 119.914 0.349 0.000 2.385 147 V HA 0.135 4.270 4.120 0.026 0.000 0.277 147 V C 0.193 176.378 176.094 0.152 0.000 1.012 147 V CA -0.165 62.245 62.300 0.183 0.000 0.832 147 V CB -0.216 31.570 31.823 -0.063 0.000 1.028 147 V HN 1.054 nan 8.190 nan 0.000 0.436 148 N N 2.690 121.564 118.700 0.290 0.000 1.347 148 N HA -0.359 4.396 4.740 0.026 0.000 0.141 148 N C 1.230 176.806 175.510 0.110 0.000 0.677 148 N CA 1.675 54.809 53.050 0.139 0.000 1.016 148 N CB -0.513 37.922 38.487 -0.085 0.000 1.268 148 N HN 0.799 nan 8.380 nan 0.000 0.487 149 E N 0.426 120.579 120.200 -0.077 0.000 2.489 149 E HA 0.036 4.402 4.350 0.026 0.000 0.193 149 E C -0.743 175.930 176.600 0.122 0.000 1.057 149 E CA 0.107 56.498 56.400 -0.015 0.000 0.866 149 E CB 0.167 29.839 29.700 -0.047 0.000 0.916 149 E HN 0.330 nan 8.360 nan 0.000 0.500 150 W N 2.238 123.581 121.300 0.072 0.000 2.345 150 W HA 0.326 5.003 4.660 0.028 0.000 0.308 150 W C 0.228 176.809 176.519 0.103 0.000 1.273 150 W CA -1.229 56.143 57.345 0.045 0.000 1.243 150 W CB 0.186 29.642 29.460 -0.006 0.000 1.260 150 W HN 0.004 nan 8.180 nan 0.000 0.509 151 D N 1.410 121.987 120.400 0.295 0.000 2.451 151 D HA 0.093 4.749 4.640 0.026 0.000 0.259 151 D C 0.997 177.416 176.300 0.199 0.000 1.201 151 D CA -0.412 53.729 54.000 0.236 0.000 1.028 151 D CB 1.639 42.531 40.800 0.154 0.000 1.095 151 D HN 0.034 nan 8.370 nan 0.000 0.539 152 L N 1.600 122.929 121.223 0.176 0.000 2.610 152 L HA -0.070 4.285 4.340 0.026 0.000 0.232 152 L C 1.890 178.871 176.870 0.185 0.000 1.149 152 L CA 0.606 55.558 54.840 0.187 0.000 0.872 152 L CB -1.270 40.890 42.059 0.168 0.000 0.992 152 L HN 0.377 nan 8.230 nan 0.000 0.447 153 N N 0.223 118.996 118.700 0.121 0.000 2.512 153 N HA -0.053 4.703 4.740 0.026 0.000 0.183 153 N C 0.856 176.413 175.510 0.077 0.000 1.073 153 N CA 0.591 53.720 53.050 0.132 0.000 0.911 153 N CB -0.175 38.358 38.487 0.077 0.000 0.964 153 N HN 0.187 nan 8.380 nan 0.000 0.447 154 A N 1.312 124.105 122.820 -0.045 0.000 2.545 154 A HA 0.001 4.336 4.320 0.026 0.000 0.253 154 A C 1.229 178.446 177.584 -0.611 0.000 1.074 154 A CA -0.272 51.561 52.037 -0.341 0.000 0.760 154 A CB 0.018 18.691 19.000 -0.545 0.000 1.005 154 A HN 0.362 nan 8.150 nan 0.000 0.506 155 Q N 1.369 120.665 119.800 -0.840 0.000 2.248 155 Q HA -0.237 4.119 4.340 0.026 0.000 0.208 155 Q C 1.087 176.565 176.000 -0.870 0.000 0.984 155 Q CA 2.082 57.115 55.803 -1.284 0.000 0.875 155 Q CB -0.050 28.183 28.738 -0.842 0.000 0.910 155 Q HN 0.922 nan 8.270 nan 0.000 0.433 156 E N 0.284 119.994 120.200 -0.818 0.000 2.333 156 E HA -0.116 4.249 4.350 0.026 0.000 0.198 156 E C 1.366 177.563 176.600 -0.672 0.000 1.007 156 E CA 0.723 56.656 56.400 -0.779 0.000 0.845 156 E CB 0.054 29.013 29.700 -1.233 0.000 0.766 156 E HN 0.339 nan 8.360 nan 0.000 0.507 157 L N -0.586 120.243 121.223 -0.656 0.000 2.585 157 L HA 0.092 4.447 4.340 0.026 0.000 0.226 157 L C 1.130 177.663 176.870 -0.561 0.000 1.113 157 L CA -0.240 54.247 54.840 -0.588 0.000 0.876 157 L CB -0.033 41.658 42.059 -0.614 0.000 1.072 157 L HN 0.089 nan 8.230 nan 0.000 0.468 158 F N 1.253 120.913 119.950 -0.483 0.000 2.154 158 F HA -0.112 4.430 4.527 0.026 0.000 0.301 158 F C -0.086 175.557 175.800 -0.262 0.000 1.087 158 F CA 0.814 58.658 58.000 -0.260 0.000 1.274 158 F CB -2.263 36.809 39.000 0.119 0.000 1.009 158 F HN 0.130 nan 8.300 nan 0.000 0.485 159 P HA -0.117 nan 4.420 nan 0.000 0.218 159 P C 2.060 179.266 177.300 -0.158 0.000 1.148 159 P CA 1.176 64.239 63.100 -0.062 0.000 0.822 159 P CB 0.012 31.669 31.700 -0.073 0.000 0.784 160 V N -1.607 118.121 119.914 -0.309 0.000 2.358 160 V HA -0.249 3.886 4.120 0.026 0.000 0.246 160 V C 2.111 178.025 176.094 -0.300 0.000 1.047 160 V CA 1.754 63.861 62.300 -0.322 0.000 1.035 160 V CB -1.501 30.068 31.823 -0.423 0.000 0.658 160 V HN 0.033 nan 8.190 nan 0.000 0.452 161 Y N 0.876 120.937 120.300 -0.399 0.000 2.242 161 Y HA -0.040 4.526 4.550 0.027 0.000 0.291 161 Y C 2.550 178.155 175.900 -0.491 0.000 1.137 161 Y CA 0.590 58.294 58.100 -0.660 0.000 1.181 161 Y CB -1.423 36.186 38.460 -1.418 0.000 0.989 161 Y HN 0.188 nan 8.280 nan 0.000 0.527 162 A N 0.283 122.996 122.820 -0.178 0.000 1.877 162 A HA -0.088 4.248 4.320 0.026 0.000 0.216 162 A C 2.535 180.151 177.584 0.053 0.000 1.186 162 A CA 1.934 54.047 52.037 0.128 0.000 0.620 162 A CB -1.245 17.891 19.000 0.226 0.000 0.822 162 A HN 0.371 nan 8.150 nan 0.000 0.443 163 A N -0.118 122.697 122.820 -0.009 0.000 1.940 163 A HA 0.098 4.434 4.320 0.026 0.000 0.219 163 A C 2.488 180.068 177.584 -0.007 0.000 1.176 163 A CA 2.260 54.290 52.037 -0.012 0.000 0.631 163 A CB -0.996 17.983 19.000 -0.035 0.000 0.814 163 A HN 1.079 nan 8.150 nan 0.000 0.446 164 A N -0.383 122.428 122.820 -0.016 0.000 1.902 164 A HA -0.173 4.162 4.320 0.026 0.000 0.217 164 A C 1.944 179.536 177.584 0.013 0.000 1.181 164 A CA 1.609 53.643 52.037 -0.005 0.000 0.623 164 A CB -0.545 18.454 19.000 -0.001 0.000 0.818 164 A HN 0.629 nan 8.150 nan 0.000 0.443 165 E N -0.479 119.746 120.200 0.043 0.000 2.058 165 E HA -0.225 4.141 4.350 0.026 0.000 0.194 165 E C 2.387 179.016 176.600 0.048 0.000 0.997 165 E CA 1.381 57.824 56.400 0.070 0.000 0.801 165 E CB -0.198 29.584 29.700 0.138 0.000 0.746 165 E HN 0.543 nan 8.360 nan 0.000 0.450 166 R N 0.303 120.829 120.500 0.044 0.000 2.073 166 R HA -0.067 4.289 4.340 0.026 0.000 0.234 166 R C 2.368 178.676 176.300 0.014 0.000 1.134 166 R CA 0.920 57.037 56.100 0.029 0.000 0.952 166 R CB -0.256 30.059 30.300 0.026 0.000 0.850 166 R HN 0.174 nan 8.270 nan 0.000 0.433 167 L N 0.893 122.119 121.223 0.006 0.000 2.610 167 L HA 0.025 4.381 4.340 0.026 0.000 0.232 167 L C 0.167 177.032 176.870 -0.008 0.000 1.149 167 L CA 0.352 55.190 54.840 -0.003 0.000 0.872 167 L CB -0.194 41.860 42.059 -0.008 0.000 0.992 167 L HN 0.142 nan 8.230 nan 0.000 0.447 168 K N -0.337 120.060 120.400 -0.006 0.000 3.148 168 K HA -0.241 4.095 4.320 0.026 0.000 0.267 168 K C -0.179 176.392 176.600 -0.048 0.000 0.996 168 K CA 0.267 56.541 56.287 -0.021 0.000 0.737 168 K CB -1.945 30.543 32.500 -0.021 0.000 1.308 168 K HN 0.360 nan 8.250 nan 0.000 0.470 169 C N 1.584 120.859 119.300 -0.042 0.000 2.265 169 C HA 0.376 4.852 4.460 0.026 0.000 0.332 169 C C 0.835 175.768 174.990 -0.096 0.000 1.248 169 C CA -0.451 58.533 59.018 -0.055 0.000 1.727 169 C CB 0.236 27.964 27.740 -0.020 0.000 2.348 169 C HN 0.490 nan 8.230 nan 0.000 0.519 170 S N 5.275 120.854 115.700 -0.202 0.000 2.585 170 S HA 0.489 4.974 4.470 0.026 0.000 0.273 170 S C -0.427 174.116 174.600 -0.096 0.000 1.339 170 S CA -0.257 57.740 58.200 -0.339 0.000 1.028 170 S CB 0.521 63.120 63.200 -1.001 0.000 0.906 170 S HN 0.718 nan 8.310 nan 0.000 0.528 171 L N 2.847 124.111 121.223 0.068 0.000 2.325 171 L HA 0.496 4.852 4.340 0.026 0.000 0.281 171 L C -0.976 176.096 176.870 0.337 0.000 1.004 171 L CA -0.556 54.373 54.840 0.148 0.000 0.823 171 L CB 0.953 43.040 42.059 0.048 0.000 1.236 171 L HN 0.559 nan 8.230 nan 0.000 0.415 172 F N 4.533 124.569 119.950 0.143 0.000 2.361 172 F HA 0.476 5.018 4.527 0.025 0.000 0.364 172 F C -0.300 175.499 175.800 -0.001 0.000 1.120 172 F CA -0.704 57.340 58.000 0.074 0.000 1.102 172 F CB 1.164 40.228 39.000 0.107 0.000 1.183 172 F HN 0.047 nan 8.300 nan 0.000 0.476 173 V N 6.853 126.476 119.914 -0.486 0.000 2.406 173 V HA 0.198 4.333 4.120 0.026 0.000 0.272 173 V C -0.299 175.553 176.094 -0.404 0.000 1.043 173 V CA -0.491 61.595 62.300 -0.357 0.000 0.915 173 V CB 0.715 32.350 31.823 -0.314 0.000 0.988 173 V HN 0.640 nan 8.190 nan 0.000 0.466 174 H N 7.286 126.221 119.070 -0.226 0.000 2.505 174 H HA 0.440 5.012 4.556 0.027 0.000 0.338 174 H C -2.647 172.800 175.328 0.197 0.000 1.057 174 H CA -2.238 53.754 56.048 -0.094 0.000 1.202 174 H CB 2.811 32.600 29.762 0.045 0.000 1.466 174 H HN 0.373 nan 8.280 nan 0.000 0.499 175 P HA 0.005 nan 4.420 nan 0.000 0.268 175 P C -0.289 177.366 177.300 0.591 0.000 1.205 175 P CA 0.184 63.506 63.100 0.371 0.000 0.771 175 P CB 0.882 32.701 31.700 0.198 0.000 0.858 176 W N 2.346 123.757 121.300 0.185 0.000 2.937 176 W HA 0.251 4.924 4.660 0.023 0.000 0.360 176 W C -1.195 175.362 176.519 0.065 0.000 1.215 176 W CA -0.723 56.675 57.345 0.088 0.000 1.183 176 W CB -0.305 29.239 29.460 0.140 0.000 1.458 176 W HN 0.485 nan 8.180 nan 0.000 0.574 177 D N 1.155 121.091 120.400 -0.774 0.000 2.689 177 D HA -0.234 4.421 4.640 0.026 0.000 0.237 177 D C -0.372 175.697 176.300 -0.384 0.000 1.148 177 D CA 1.302 54.740 54.000 -0.936 0.000 0.656 177 D CB -0.818 38.895 40.800 -1.812 0.000 1.050 177 D HN 0.353 nan 8.370 nan 0.000 0.426 178 M N 0.403 119.823 119.600 -0.300 0.000 2.226 178 M HA 0.174 4.669 4.480 0.026 0.000 0.324 178 M C 0.878 177.053 176.300 -0.208 0.000 1.112 178 M CA 0.228 55.398 55.300 -0.217 0.000 1.176 178 M CB 0.529 32.965 32.600 -0.273 0.000 1.430 178 M HN 0.181 nan 8.290 nan 0.000 0.462 179 Q N 1.400 121.107 119.800 -0.154 0.000 2.286 179 Q HA -0.010 4.346 4.340 0.026 0.000 0.290 179 Q C -0.189 175.748 176.000 -0.104 0.000 1.049 179 Q CA 0.460 56.188 55.803 -0.124 0.000 0.923 179 Q CB 0.539 29.222 28.738 -0.091 0.000 1.183 179 Q HN 0.664 nan 8.270 nan 0.000 0.383 180 M N 2.097 121.645 119.600 -0.086 0.000 2.304 180 M HA 0.126 4.622 4.480 0.026 0.000 0.281 180 M C -0.420 175.875 176.300 -0.009 0.000 1.014 180 M CA 0.138 55.417 55.300 -0.034 0.000 1.054 180 M CB 0.023 32.599 32.600 -0.040 0.000 1.551 180 M HN 0.636 nan 8.290 nan 0.000 0.548 181 D N -0.615 119.765 120.400 -0.033 0.000 2.621 181 D HA 0.635 5.291 4.640 0.026 0.000 0.255 181 D C 0.839 177.123 176.300 -0.028 0.000 1.122 181 D CA 0.193 54.175 54.000 -0.030 0.000 1.096 181 D CB 0.607 41.380 40.800 -0.045 0.000 1.282 181 D HN 0.142 nan 8.370 nan 0.000 0.619 182 G N 0.436 109.218 108.800 -0.029 0.000 2.583 182 G HA2 -0.381 3.594 3.960 0.026 0.000 0.292 182 G HA3 -0.381 3.594 3.960 0.026 0.000 0.292 182 G C 0.902 175.788 174.900 -0.024 0.000 1.203 182 G CA 0.637 45.721 45.100 -0.027 0.000 0.987 182 G HN 0.619 nan 8.290 nan 0.000 0.554 183 R N -0.269 120.220 120.500 -0.018 0.000 2.193 183 R HA 0.092 4.447 4.340 0.026 0.000 0.229 183 R C 2.559 178.858 176.300 -0.003 0.000 1.110 183 R CA 1.553 57.647 56.100 -0.011 0.000 0.988 183 R CB -0.224 30.076 30.300 0.000 0.000 0.871 183 R HN 0.394 nan 8.270 nan 0.000 0.458 184 M N -0.333 119.268 119.600 0.001 0.000 2.556 184 M HA 0.119 4.615 4.480 0.026 0.000 0.245 184 M C 1.052 177.377 176.300 0.041 0.000 1.128 184 M CA 0.231 55.546 55.300 0.025 0.000 1.069 184 M CB -0.104 32.503 32.600 0.012 0.000 1.469 184 M HN -0.035 nan 8.290 nan 0.000 0.494 185 A N 2.457 125.282 122.820 0.008 0.000 2.810 185 A HA 0.202 4.537 4.320 0.026 0.000 0.247 185 A C 0.458 178.013 177.584 -0.048 0.000 1.576 185 A CA 0.003 52.042 52.037 0.004 0.000 1.294 185 A CB -0.995 17.994 19.000 -0.017 0.000 0.976 185 A HN 0.531 nan 8.150 nan 0.000 0.631 186 K N -2.531 117.837 120.400 -0.053 0.000 2.597 186 K HA 0.445 4.781 4.320 0.026 0.000 0.282 186 K C -0.407 176.160 176.600 -0.056 0.000 0.975 186 K CA -0.933 55.220 56.287 -0.223 0.000 0.867 186 K CB 0.465 32.636 32.500 -0.549 0.000 1.465 186 K HN 0.130 nan 8.250 nan 0.000 0.417 187 Y N -0.720 119.648 120.300 0.113 0.000 4.324 187 Y HA -0.275 4.291 4.550 0.026 0.000 0.224 187 Y C -0.453 175.621 175.900 0.291 0.000 1.113 187 Y CA 0.788 58.976 58.100 0.148 0.000 1.887 187 Y CB -1.457 37.068 38.460 0.108 0.000 1.602 187 Y HN 0.850 nan 8.280 nan 0.000 0.654 188 W N -0.443 120.955 121.300 0.164 0.000 4.551 188 W HA -0.343 4.332 4.660 0.025 0.000 0.343 188 W C 0.799 177.459 176.519 0.235 0.000 1.269 188 W CA 0.740 58.194 57.345 0.182 0.000 0.799 188 W CB -1.603 27.929 29.460 0.121 0.000 2.352 188 W HN 0.417 nan 8.180 nan 0.000 1.462 189 L N 0.240 121.672 121.223 0.348 0.000 2.079 189 L HA -0.183 4.173 4.340 0.026 0.000 0.210 189 L C 0.127 177.066 176.870 0.116 0.000 1.081 189 L CA 1.737 56.695 54.840 0.196 0.000 0.752 189 L CB -1.793 40.361 42.059 0.159 0.000 0.896 189 L HN -0.082 nan 8.230 nan 0.000 0.433 190 P HA -0.216 nan 4.420 nan 0.000 0.216 190 P C 1.416 178.601 177.300 -0.191 0.000 1.153 190 P CA 1.610 64.689 63.100 -0.035 0.000 0.858 190 P CB -0.090 31.572 31.700 -0.063 0.000 0.789 191 W N -0.926 120.249 121.300 -0.210 0.000 2.494 191 W HA 0.099 4.773 4.660 0.024 0.000 0.286 191 W C 2.003 178.263 176.519 -0.433 0.000 1.218 191 W CA 0.707 57.798 57.345 -0.423 0.000 1.313 191 W CB -0.586 28.308 29.460 -0.944 0.000 1.105 191 W HN -0.077 nan 8.180 nan 0.000 0.561 192 L N -0.803 120.313 121.223 -0.179 0.000 2.179 192 L HA -0.103 4.253 4.340 0.026 0.000 0.208 192 L C 1.853 178.677 176.870 -0.077 0.000 1.096 192 L CA 0.668 55.420 54.840 -0.147 0.000 0.779 192 L CB -0.752 41.263 42.059 -0.074 0.000 0.922 192 L HN -0.230 nan 8.230 nan 0.000 0.443 193 V N -1.313 118.573 119.914 -0.046 0.000 3.090 193 V HA 0.175 4.311 4.120 0.026 0.000 0.237 193 V C 2.345 178.415 176.094 -0.039 0.000 1.209 193 V CA 0.981 63.267 62.300 -0.024 0.000 1.209 193 V CB 0.079 31.907 31.823 0.009 0.000 0.971 193 V HN 0.345 nan 8.190 nan 0.000 0.477 194 G N 0.039 108.801 108.800 -0.065 0.000 2.418 194 G HA2 -0.246 3.730 3.960 0.026 0.000 0.217 194 G HA3 -0.246 3.730 3.960 0.026 0.000 0.217 194 G C 1.574 176.420 174.900 -0.090 0.000 1.158 194 G CA 1.162 46.211 45.100 -0.085 0.000 0.771 194 G HN 0.340 nan 8.290 nan 0.000 0.545 195 M N 0.638 120.154 119.600 -0.140 0.000 2.067 195 M HA -0.050 4.446 4.480 0.026 0.000 0.260 195 M C -0.162 176.128 176.300 -0.016 0.000 1.069 195 M CA 1.807 57.046 55.300 -0.103 0.000 1.117 195 M CB -0.870 31.610 32.600 -0.201 0.000 1.334 195 M HN 0.105 nan 8.290 nan 0.000 0.407 196 P HA -0.097 nan 4.420 nan 0.000 0.216 196 P C 0.963 178.292 177.300 0.048 0.000 1.150 196 P CA 1.790 64.912 63.100 0.035 0.000 0.837 196 P CB -0.186 31.531 31.700 0.028 0.000 0.786 197 A N -0.063 122.774 122.820 0.028 0.000 1.898 197 A HA -0.204 4.131 4.320 0.026 0.000 0.216 197 A C 2.245 179.855 177.584 0.043 0.000 1.181 197 A CA 1.418 53.476 52.037 0.036 0.000 0.620 197 A CB -1.134 17.878 19.000 0.019 0.000 0.819 197 A HN 0.052 nan 8.150 nan 0.000 0.442 198 E N -0.295 119.933 120.200 0.047 0.000 2.085 198 E HA -0.154 4.212 4.350 0.026 0.000 0.194 198 E C 2.150 178.813 176.600 0.104 0.000 0.994 198 E CA 1.840 58.297 56.400 0.094 0.000 0.801 198 E CB -0.700 29.082 29.700 0.137 0.000 0.743 198 E HN 0.596 nan 8.360 nan 0.000 0.453 199 T N 0.612 115.219 114.554 0.090 0.000 2.788 199 T HA -0.097 4.268 4.350 0.026 0.000 0.268 199 T C 1.894 176.559 174.700 -0.059 0.000 1.044 199 T CA 1.753 63.889 62.100 0.060 0.000 1.139 199 T CB -0.292 68.628 68.868 0.086 0.000 0.867 199 T HN 0.204 nan 8.240 nan 0.000 0.454 200 T N 2.024 116.576 114.554 -0.003 0.000 2.821 200 T HA 0.092 4.457 4.350 0.026 0.000 0.267 200 T C 1.981 176.663 174.700 -0.030 0.000 1.046 200 T CA 0.727 62.827 62.100 -0.000 0.000 1.139 200 T CB -0.341 68.591 68.868 0.107 0.000 0.871 200 T HN 0.325 nan 8.240 nan 0.000 0.454 201 I N 1.491 122.066 120.570 0.010 0.000 2.286 201 I HA -0.184 4.001 4.170 0.026 0.000 0.248 201 I C 2.889 179.005 176.117 -0.001 0.000 1.115 201 I CA 1.082 62.395 61.300 0.021 0.000 1.392 201 I CB -0.415 37.613 38.000 0.047 0.000 1.065 201 I HN 0.205 nan 8.210 nan 0.000 0.418 202 A N 0.812 123.632 122.820 -0.001 0.000 1.898 202 A HA -0.129 4.206 4.320 0.026 0.000 0.216 202 A C 2.288 179.779 177.584 -0.155 0.000 1.181 202 A CA 1.346 53.400 52.037 0.029 0.000 0.620 202 A CB -0.669 18.440 19.000 0.183 0.000 0.819 202 A HN 0.366 nan 8.150 nan 0.000 0.442 203 I N -0.770 119.499 120.570 -0.502 0.000 2.202 203 I HA -0.282 3.903 4.170 0.026 0.000 0.242 203 I C 2.449 178.298 176.117 -0.447 0.000 1.091 203 I CA 0.942 61.710 61.300 -0.886 0.000 1.368 203 I CB -0.444 36.705 38.000 -1.418 0.000 1.058 203 I HN 0.358 nan 8.210 nan 0.000 0.410 204 C N 0.083 119.238 119.300 -0.241 0.000 2.413 204 C HA -0.154 4.321 4.460 0.026 0.000 0.277 204 C C 3.205 178.176 174.990 -0.031 0.000 1.265 204 C CA 1.249 60.235 59.018 -0.053 0.000 1.752 204 C CB -0.947 26.817 27.740 0.041 0.000 1.998 204 C HN 0.485 nan 8.230 nan 0.000 0.489 205 S N 0.356 116.034 115.700 -0.036 0.000 2.368 205 S HA -0.077 4.409 4.470 0.026 0.000 0.224 205 S C 1.810 176.384 174.600 -0.042 0.000 1.029 205 S CA 1.374 59.574 58.200 0.000 0.000 0.988 205 S CB -0.259 62.964 63.200 0.039 0.000 0.838 205 S HN 0.587 nan 8.310 nan 0.000 0.462 206 M N 0.394 119.922 119.600 -0.119 0.000 2.200 206 M HA 0.016 4.511 4.480 0.026 0.000 0.265 206 M C 1.866 177.975 176.300 -0.319 0.000 1.066 206 M CA 1.159 56.274 55.300 -0.309 0.000 1.127 206 M CB -0.493 31.806 32.600 -0.503 0.000 1.379 206 M HN 0.262 nan 8.290 nan 0.000 0.420 207 I N 0.277 120.771 120.570 -0.126 0.000 2.110 207 I HA -0.304 3.881 4.170 0.026 0.000 0.236 207 I C 2.410 178.452 176.117 -0.126 0.000 1.068 207 I CA 1.561 62.781 61.300 -0.134 0.000 1.333 207 I CB -0.248 37.720 38.000 -0.053 0.000 1.054 207 I HN 0.280 nan 8.210 nan 0.000 0.402 208 M N 0.181 119.782 119.600 0.001 0.000 2.394 208 M HA -0.044 4.452 4.480 0.026 0.000 0.264 208 M C 1.957 178.311 176.300 0.090 0.000 1.073 208 M CA 1.274 56.640 55.300 0.111 0.000 1.111 208 M CB -0.492 32.218 32.600 0.183 0.000 1.401 208 M HN 0.343 nan 8.290 nan 0.000 0.448 209 G N -0.558 108.268 108.800 0.043 0.000 2.848 209 G HA2 0.210 4.185 3.960 0.026 0.000 0.208 209 G HA3 0.210 4.185 3.960 0.026 0.000 0.208 209 G C 1.146 176.108 174.900 0.103 0.000 1.152 209 G CA 0.472 45.625 45.100 0.088 0.000 0.789 209 G HN 0.614 nan 8.290 nan 0.000 0.531 210 G N -0.813 107.986 108.800 -0.001 0.000 2.148 210 G HA2 -0.329 3.647 3.960 0.026 0.000 0.254 210 G HA3 -0.329 3.647 3.960 0.026 0.000 0.254 210 G C 1.171 176.010 174.900 -0.102 0.000 0.981 210 G CA 0.531 45.615 45.100 -0.026 0.000 0.670 210 G HN 0.487 nan 8.290 nan 0.000 0.528 211 V N -0.283 119.504 119.914 -0.211 0.000 2.295 211 V HA -0.125 4.011 4.120 0.026 0.000 0.246 211 V C 2.457 178.382 176.094 -0.282 0.000 1.049 211 V CA 2.613 64.717 62.300 -0.327 0.000 1.024 211 V CB -0.704 30.701 31.823 -0.695 0.000 0.648 211 V HN 0.381 nan 8.190 nan 0.000 0.447 212 F N 0.495 120.360 119.950 -0.141 0.000 2.234 212 F HA -0.058 4.485 4.527 0.026 0.000 0.299 212 F C 2.409 178.240 175.800 0.053 0.000 1.087 212 F CA 1.458 59.435 58.000 -0.038 0.000 1.340 212 F CB -0.583 38.402 39.000 -0.026 0.000 1.031 212 F HN 0.187 nan 8.300 nan 0.000 0.500 213 E N 0.935 121.227 120.200 0.154 0.000 2.072 213 E HA -0.162 4.204 4.350 0.026 0.000 0.191 213 E C 1.843 178.445 176.600 0.004 0.000 0.985 213 E CA 1.420 57.932 56.400 0.186 0.000 0.801 213 E CB -0.013 29.804 29.700 0.194 0.000 0.750 213 E HN 0.039 nan 8.360 nan 0.000 0.452 214 K N -0.942 119.366 120.400 -0.153 0.000 2.305 214 K HA 0.102 4.438 4.320 0.026 0.000 0.199 214 K C -0.133 176.036 176.600 -0.719 0.000 1.047 214 K CA 0.482 56.485 56.287 -0.473 0.000 0.976 214 K CB 0.185 32.252 32.500 -0.721 0.000 0.765 214 K HN 0.088 nan 8.250 nan 0.000 0.474 215 F N 0.923 120.797 119.950 -0.127 0.000 2.471 215 F HA 0.266 4.809 4.527 0.027 0.000 0.318 215 F C -1.823 173.979 175.800 0.004 0.000 1.308 215 F CA -2.136 55.810 58.000 -0.089 0.000 1.162 215 F CB 1.310 40.214 39.000 -0.160 0.000 1.383 215 F HN -0.089 nan 8.300 nan 0.000 0.552 216 P HA -0.118 nan 4.420 nan 0.000 0.230 216 P C 0.702 178.095 177.300 0.155 0.000 1.158 216 P CA 1.090 64.286 63.100 0.159 0.000 0.769 216 P CB 0.274 32.035 31.700 0.102 0.000 0.807 217 K N -0.854 119.632 120.400 0.144 0.000 2.367 217 K HA 0.106 4.442 4.320 0.026 0.000 0.194 217 K C 0.687 177.371 176.600 0.140 0.000 1.027 217 K CA -0.498 55.865 56.287 0.126 0.000 1.075 217 K CB -0.061 32.494 32.500 0.092 0.000 0.845 217 K HN 0.099 nan 8.250 nan 0.000 0.529 218 L N 2.802 124.126 121.223 0.168 0.000 2.534 218 L HA -0.030 4.325 4.340 0.026 0.000 0.271 218 L C -0.407 176.584 176.870 0.202 0.000 1.178 218 L CA 0.754 55.675 54.840 0.135 0.000 0.907 218 L CB 0.119 42.218 42.059 0.068 0.000 1.164 218 L HN -0.079 nan 8.230 nan 0.000 0.482 219 K N 4.917 125.415 120.400 0.164 0.000 2.234 219 K HA 0.571 4.906 4.320 0.026 0.000 0.277 219 K C -1.235 175.584 176.600 0.365 0.000 1.038 219 K CA -0.653 55.800 56.287 0.278 0.000 0.888 219 K CB 1.622 34.188 32.500 0.110 0.000 1.091 219 K HN 0.392 nan 8.250 nan 0.000 0.467 220 V N 2.448 122.674 119.914 0.519 0.000 2.709 220 V HA 0.316 4.452 4.120 0.026 0.000 0.308 220 V C -0.815 175.438 176.094 0.265 0.000 1.062 220 V CA -1.013 61.484 62.300 0.329 0.000 0.901 220 V CB 1.828 33.721 31.823 0.117 0.000 1.003 220 V HN 0.944 nan 8.190 nan 0.000 0.425 221 C N 5.580 124.847 119.300 -0.055 0.000 2.441 221 C HA 0.799 5.274 4.460 0.026 0.000 0.318 221 C C -0.721 174.098 174.990 -0.284 0.000 1.222 221 C CA -0.643 58.255 59.018 -0.200 0.000 1.474 221 C CB 0.134 27.393 27.740 -0.801 0.000 2.125 221 C HN 0.713 nan 8.230 nan 0.000 0.479 222 F N 4.027 123.994 119.950 0.030 0.000 2.399 222 F HA 0.629 5.171 4.527 0.026 0.000 0.334 222 F C 0.989 176.708 175.800 -0.135 0.000 1.097 222 F CA -0.203 57.733 58.000 -0.107 0.000 1.076 222 F CB 1.196 40.154 39.000 -0.070 0.000 1.162 222 F HN 0.840 nan 8.300 nan 0.000 0.495 223 A N 1.401 124.096 122.820 -0.209 0.000 2.346 223 A HA 0.308 4.644 4.320 0.026 0.000 0.252 223 A C 0.066 177.620 177.584 -0.049 0.000 1.089 223 A CA -0.365 51.489 52.037 -0.306 0.000 0.797 223 A CB -0.196 18.299 19.000 -0.842 0.000 1.047 223 A HN 0.947 nan 8.150 nan 0.000 0.494 224 H N -0.557 118.624 119.070 0.186 0.000 2.692 224 H HA -0.193 4.379 4.556 0.025 0.000 0.316 224 H C 1.269 176.690 175.328 0.154 0.000 1.176 224 H CA 1.480 57.632 56.048 0.173 0.000 1.142 224 H CB -1.861 27.985 29.762 0.140 0.000 1.475 224 H HN 2.135 nan 8.280 nan 0.000 0.423 225 G N -0.886 108.052 108.800 0.231 0.000 2.258 225 G HA2 -0.084 3.892 3.960 0.026 0.000 0.274 225 G HA3 -0.084 3.892 3.960 0.026 0.000 0.274 225 G C 1.359 176.398 174.900 0.232 0.000 1.021 225 G CA 1.438 46.666 45.100 0.213 0.000 0.798 225 G HN 1.826 nan 8.290 nan 0.000 0.507 226 G N -2.159 106.781 108.800 0.233 0.000 2.148 226 G HA2 0.254 4.229 3.960 0.026 0.000 0.254 226 G HA3 0.254 4.229 3.960 0.026 0.000 0.254 226 G C 1.751 176.751 174.900 0.166 0.000 0.981 226 G CA 0.495 45.708 45.100 0.189 0.000 0.670 226 G HN 2.753 nan 8.290 nan 0.000 0.528 227 G N -0.129 108.779 108.800 0.180 0.000 2.596 227 G HA2 0.071 4.046 3.960 0.026 0.000 0.304 227 G HA3 0.071 4.046 3.960 0.026 0.000 0.304 227 G C 1.439 176.436 174.900 0.161 0.000 1.189 227 G CA 2.458 47.650 45.100 0.152 0.000 0.986 227 G HN 1.968 nan 8.290 nan 0.000 0.548 228 A N -1.029 121.888 122.820 0.162 0.000 2.178 228 A HA 0.550 4.885 4.320 0.026 0.000 0.211 228 A C 2.001 179.722 177.584 0.229 0.000 1.157 228 A CA 1.494 53.641 52.037 0.183 0.000 0.780 228 A CB -0.252 18.845 19.000 0.162 0.000 0.828 228 A HN 1.282 nan 8.150 nan 0.000 0.476 229 F N 1.991 121.992 119.950 0.084 0.000 2.120 229 F HA -0.127 4.416 4.527 0.026 0.000 0.300 229 F C -0.854 175.008 175.800 0.103 0.000 1.095 229 F CA 2.215 60.257 58.000 0.069 0.000 1.249 229 F CB -0.851 38.156 39.000 0.013 0.000 0.995 229 F HN 0.189 nan 8.300 nan 0.000 0.480 230 P HA -0.182 nan 4.420 nan 0.000 0.218 230 P C 1.487 178.813 177.300 0.044 0.000 1.149 230 P CA 1.464 64.611 63.100 0.079 0.000 0.817 230 P CB -0.278 31.532 31.700 0.183 0.000 0.785 231 F N 0.187 120.106 119.950 -0.050 0.000 2.387 231 F HA -0.012 4.530 4.527 0.026 0.000 0.294 231 F C 1.686 177.434 175.800 -0.087 0.000 1.093 231 F CA 1.444 59.413 58.000 -0.052 0.000 1.420 231 F CB -0.499 38.496 39.000 -0.008 0.000 1.086 231 F HN -0.118 nan 8.300 nan 0.000 0.531 232 T N -2.669 111.833 114.554 -0.087 0.000 3.086 232 T HA 0.069 4.434 4.350 0.026 0.000 0.250 232 T C 1.850 176.396 174.700 -0.257 0.000 1.074 232 T CA 0.712 62.712 62.100 -0.167 0.000 0.988 232 T CB -0.456 68.418 68.868 0.010 0.000 0.988 232 T HN 0.092 nan 8.240 nan 0.000 0.530 233 V N 1.950 121.589 119.914 -0.458 0.000 2.568 233 V HA 0.009 4.145 4.120 0.026 0.000 0.253 233 V C 2.441 178.371 176.094 -0.273 0.000 1.072 233 V CA 2.295 64.243 62.300 -0.586 0.000 1.084 233 V CB -1.064 30.235 31.823 -0.873 0.000 0.676 233 V HN 0.652 nan 8.190 nan 0.000 0.469 234 G N -0.536 108.122 108.800 -0.237 0.000 2.402 234 G HA2 -0.269 3.707 3.960 0.026 0.000 0.216 234 G HA3 -0.269 3.707 3.960 0.026 0.000 0.216 234 G C 1.665 176.525 174.900 -0.067 0.000 1.162 234 G CA 0.804 45.816 45.100 -0.146 0.000 0.777 234 G HN 0.529 nan 8.290 nan 0.000 0.539 235 R N 0.132 120.578 120.500 -0.090 0.000 2.073 235 R HA 0.015 4.370 4.340 0.026 0.000 0.234 235 R C 2.517 178.851 176.300 0.057 0.000 1.134 235 R CA 1.364 57.461 56.100 -0.005 0.000 0.952 235 R CB -0.388 29.896 30.300 -0.028 0.000 0.850 235 R HN 0.391 nan 8.270 nan 0.000 0.433 236 I N 0.427 121.012 120.570 0.024 0.000 2.226 236 I HA -0.278 3.907 4.170 0.026 0.000 0.245 236 I C 2.661 178.852 176.117 0.123 0.000 1.100 236 I CA 1.566 62.917 61.300 0.085 0.000 1.374 236 I CB -0.345 37.713 38.000 0.096 0.000 1.057 236 I HN 0.296 nan 8.210 nan 0.000 0.413 237 S N -0.182 115.562 115.700 0.073 0.000 2.368 237 S HA -0.288 4.197 4.470 0.026 0.000 0.224 237 S C 2.190 176.887 174.600 0.162 0.000 1.029 237 S CA 1.627 59.876 58.200 0.083 0.000 0.988 237 S CB -0.377 62.834 63.200 0.018 0.000 0.838 237 S HN 0.568 nan 8.310 nan 0.000 0.462 238 H N 0.382 119.485 119.070 0.054 0.000 2.353 238 H HA 0.053 4.625 4.556 0.026 0.000 0.300 238 H C 2.132 177.514 175.328 0.089 0.000 1.090 238 H CA 2.042 58.126 56.048 0.059 0.000 1.327 238 H CB -0.959 28.812 29.762 0.015 0.000 1.383 238 H HN 0.426 nan 8.280 nan 0.000 0.508 239 G N -0.666 108.165 108.800 0.053 0.000 2.418 239 G HA2 -0.296 3.680 3.960 0.026 0.000 0.217 239 G HA3 -0.296 3.680 3.960 0.026 0.000 0.217 239 G C 1.751 176.670 174.900 0.031 0.000 1.158 239 G CA 0.634 45.734 45.100 -0.000 0.000 0.771 239 G HN 0.523 nan 8.290 nan 0.000 0.545 240 F N 2.115 122.050 119.950 -0.024 0.000 2.095 240 F HA -0.139 4.404 4.527 0.026 0.000 0.298 240 F C 2.903 178.684 175.800 -0.031 0.000 1.104 240 F CA 1.964 59.963 58.000 -0.001 0.000 1.232 240 F CB -0.132 38.895 39.000 0.045 0.000 0.987 240 F HN 0.154 nan 8.300 nan 0.000 0.475 241 S N 0.298 116.140 115.700 0.237 0.000 2.383 241 S HA -0.194 4.292 4.470 0.026 0.000 0.229 241 S C 1.867 176.413 174.600 -0.090 0.000 1.030 241 S CA 1.563 59.813 58.200 0.083 0.000 1.002 241 S CB -0.234 63.007 63.200 0.068 0.000 0.829 241 S HN 0.332 nan 8.310 nan 0.000 0.467 242 M N 0.330 119.824 119.600 -0.177 0.000 2.334 242 M HA 0.155 4.651 4.480 0.026 0.000 0.266 242 M C 0.318 176.538 176.300 -0.133 0.000 1.082 242 M CA 1.029 56.220 55.300 -0.182 0.000 1.141 242 M CB -0.517 31.926 32.600 -0.261 0.000 1.380 242 M HN -0.002 nan 8.290 nan 0.000 0.440 243 R N 0.468 120.881 120.500 -0.146 0.000 2.681 243 R HA 0.272 4.628 4.340 0.026 0.000 0.277 243 R C -2.062 174.115 176.300 -0.206 0.000 1.563 243 R CA -1.364 54.655 56.100 -0.134 0.000 1.673 243 R CB 0.171 30.418 30.300 -0.088 0.000 1.258 243 R HN 0.065 nan 8.270 nan 0.000 0.650 244 P HA -0.166 nan 4.420 nan 0.000 0.220 244 P C 0.670 177.836 177.300 -0.223 0.000 1.148 244 P CA 1.133 64.016 63.100 -0.361 0.000 0.803 244 P CB 0.296 31.825 31.700 -0.285 0.000 0.782 245 D N 0.453 120.768 120.400 -0.142 0.000 2.182 245 D HA -0.158 4.498 4.640 0.026 0.000 0.201 245 D C 1.899 178.150 176.300 -0.081 0.000 0.986 245 D CA 1.074 55.019 54.000 -0.091 0.000 0.847 245 D CB -0.980 39.781 40.800 -0.065 0.000 0.942 245 D HN 0.271 nan 8.370 nan 0.000 0.467 246 L N -0.657 120.510 121.223 -0.093 0.000 2.408 246 L HA 0.130 4.486 4.340 0.026 0.000 0.215 246 L C 2.034 178.866 176.870 -0.063 0.000 1.081 246 L CA 0.324 55.127 54.840 -0.062 0.000 0.840 246 L CB 0.168 42.200 42.059 -0.045 0.000 1.002 246 L HN 0.110 nan 8.230 nan 0.000 0.468 247 C N -0.878 118.338 119.300 -0.139 0.000 3.097 247 C HA 0.398 4.873 4.460 0.026 0.000 0.335 247 C C 2.023 176.917 174.990 -0.159 0.000 1.283 247 C CA 0.201 59.146 59.018 -0.122 0.000 1.778 247 C CB 0.286 27.930 27.740 -0.160 0.000 2.365 247 C HN 0.469 nan 8.230 nan 0.000 0.627 248 A N 0.731 123.374 122.820 -0.296 0.000 2.538 248 A HA 0.174 4.510 4.320 0.026 0.000 0.269 248 A C 1.731 179.299 177.584 -0.027 0.000 1.231 248 A CA 0.355 52.265 52.037 -0.212 0.000 0.948 248 A CB -0.308 18.398 19.000 -0.491 0.000 1.110 248 A HN 0.610 nan 8.150 nan 0.000 0.529 249 Q N -0.112 119.677 119.800 -0.019 0.000 2.369 249 Q HA -0.078 4.278 4.340 0.026 0.000 0.206 249 Q C 0.350 176.374 176.000 0.039 0.000 0.963 249 Q CA 2.012 57.818 55.803 0.004 0.000 0.894 249 Q CB 0.013 28.748 28.738 -0.006 0.000 0.965 249 Q HN 0.367 nan 8.270 nan 0.000 0.475 250 D N -0.752 119.690 120.400 0.070 0.000 2.423 250 D HA 0.141 4.796 4.640 0.026 0.000 0.208 250 D C -0.494 175.877 176.300 0.118 0.000 1.068 250 D CA 0.272 54.325 54.000 0.088 0.000 0.860 250 D CB 0.399 41.252 40.800 0.089 0.000 0.992 250 D HN 0.248 nan 8.370 nan 0.000 0.504 251 N N 0.044 118.838 118.700 0.157 0.000 2.976 251 N HA 0.089 4.845 4.740 0.026 0.000 0.249 251 N C -2.486 173.217 175.510 0.323 0.000 1.258 251 N CA -0.726 52.445 53.050 0.201 0.000 0.864 251 N CB 1.846 40.436 38.487 0.171 0.000 1.551 251 N HN -0.318 nan 8.380 nan 0.000 0.607 252 P HA 0.044 nan 4.420 nan 0.000 0.237 252 P C -0.154 177.437 177.300 0.485 0.000 1.178 252 P CA 0.406 63.713 63.100 0.345 0.000 0.766 252 P CB 0.154 31.960 31.700 0.177 0.000 0.876 253 M N 0.870 120.684 119.600 0.357 0.000 2.217 253 M HA 0.121 4.617 4.480 0.026 0.000 0.354 253 M C 0.741 177.019 176.300 -0.036 0.000 1.225 253 M CA -0.498 54.928 55.300 0.209 0.000 1.137 253 M CB -0.668 32.040 32.600 0.181 0.000 1.576 253 M HN -0.172 nan 8.290 nan 0.000 0.461 254 N N 4.248 122.837 118.700 -0.184 0.000 2.412 254 N HA -0.008 4.747 4.740 0.026 0.000 0.258 254 N C -1.879 173.422 175.510 -0.348 0.000 1.236 254 N CA -0.804 51.910 53.050 -0.560 0.000 0.882 254 N CB 0.934 39.317 38.487 -0.173 0.000 1.066 254 N HN 0.316 nan 8.380 nan 0.000 0.465 255 P HA -0.154 nan 4.420 nan 0.000 0.217 255 P C 0.851 178.242 177.300 0.152 0.000 1.148 255 P CA 1.571 64.689 63.100 0.031 0.000 0.834 255 P CB 0.240 31.962 31.700 0.036 0.000 0.783 256 K N -0.328 120.078 120.400 0.011 0.000 2.280 256 K HA -0.128 4.208 4.320 0.026 0.000 0.202 256 K C 1.710 178.285 176.600 -0.042 0.000 1.047 256 K CA 1.168 57.462 56.287 0.012 0.000 0.942 256 K CB -0.151 32.330 32.500 -0.031 0.000 0.739 256 K HN 0.087 nan 8.250 nan 0.000 0.457 257 K N -0.847 119.465 120.400 -0.146 0.000 2.365 257 K HA -0.093 4.243 4.320 0.026 0.000 0.199 257 K C 0.715 177.058 176.600 -0.429 0.000 1.045 257 K CA 0.850 56.945 56.287 -0.320 0.000 0.962 257 K CB 0.150 32.384 32.500 -0.444 0.000 0.759 257 K HN 0.198 nan 8.250 nan 0.000 0.469 258 Y N 0.601 120.904 120.300 0.004 0.000 2.466 258 Y HA 0.150 4.716 4.550 0.026 0.000 0.272 258 Y C 0.250 176.103 175.900 -0.077 0.000 1.169 258 Y CA -0.321 57.778 58.100 -0.002 0.000 1.285 258 Y CB -0.042 38.460 38.460 0.071 0.000 1.078 258 Y HN -0.127 nan 8.280 nan 0.000 0.523 259 L N 0.336 121.560 121.223 0.001 0.000 2.418 259 L HA 0.293 4.648 4.340 0.026 0.000 0.274 259 L C 1.291 178.010 176.870 -0.252 0.000 1.135 259 L CA 0.789 55.542 54.840 -0.145 0.000 0.870 259 L CB 0.329 42.355 42.059 -0.055 0.000 1.154 259 L HN 0.515 nan 8.230 nan 0.000 0.462 260 G N 1.729 110.271 108.800 -0.430 0.000 2.195 260 G HA2 -0.268 3.708 3.960 0.026 0.000 0.224 260 G HA3 -0.268 3.708 3.960 0.026 0.000 0.224 260 G C 0.925 175.613 174.900 -0.352 0.000 0.990 260 G CA 0.323 45.209 45.100 -0.356 0.000 0.639 260 G HN 0.569 nan 8.290 nan 0.000 0.514 261 S N -0.369 115.104 115.700 -0.380 0.000 2.503 261 S HA 0.524 5.009 4.470 0.026 0.000 0.217 261 S C 0.392 174.882 174.600 -0.184 0.000 0.999 261 S CA 0.937 59.010 58.200 -0.211 0.000 0.914 261 S CB -0.042 63.096 63.200 -0.105 0.000 0.782 261 S HN 1.046 nan 8.310 nan 0.000 0.520 262 F N -1.418 118.345 119.950 -0.312 0.000 2.664 262 F HA 0.738 5.280 4.527 0.026 0.000 0.317 262 F C -1.051 174.676 175.800 -0.120 0.000 1.108 262 F CA -2.062 55.866 58.000 -0.120 0.000 0.957 262 F CB 0.614 39.573 39.000 -0.068 0.000 1.365 262 F HN -0.188 nan 8.300 nan 0.000 0.475 263 Y N -0.077 120.364 120.300 0.235 0.000 2.488 263 Y HA 0.686 5.252 4.550 0.026 0.000 0.325 263 Y C 0.526 176.575 175.900 0.248 0.000 1.204 263 Y CA -0.347 57.803 58.100 0.082 0.000 1.229 263 Y CB 2.172 40.554 38.460 -0.130 0.000 1.274 263 Y HN 0.846 nan 8.280 nan 0.000 0.493 264 T N -2.259 112.480 114.554 0.308 0.000 2.896 264 T HA 0.427 4.792 4.350 0.026 0.000 0.297 264 T C -0.966 173.842 174.700 0.180 0.000 1.108 264 T CA -1.135 61.136 62.100 0.285 0.000 1.004 264 T CB 1.650 70.695 68.868 0.295 0.000 1.159 264 T HN 0.576 nan 8.240 nan 0.000 0.499 265 D N 0.682 121.192 120.400 0.183 0.000 2.398 265 D HA 0.465 5.121 4.640 0.026 0.000 0.247 265 D C 0.804 177.187 176.300 0.139 0.000 1.227 265 D CA -0.577 53.514 54.000 0.152 0.000 0.980 265 D CB 0.406 41.337 40.800 0.218 0.000 1.106 265 D HN 0.798 nan 8.370 nan 0.000 0.493 266 A N -0.259 122.626 122.820 0.108 0.000 2.460 266 A HA 0.191 4.527 4.320 0.026 0.000 0.258 266 A C 0.578 178.200 177.584 0.064 0.000 1.300 266 A CA -0.436 51.656 52.037 0.093 0.000 0.913 266 A CB -0.539 18.509 19.000 0.079 0.000 1.031 266 A HN 0.374 nan 8.150 nan 0.000 0.512 267 L N 1.593 122.860 121.223 0.073 0.000 2.382 267 L HA 0.260 4.615 4.340 0.026 0.000 0.259 267 L C 0.781 177.632 176.870 -0.032 0.000 1.291 267 L CA 0.408 55.243 54.840 -0.008 0.000 1.176 267 L CB 0.233 42.343 42.059 0.086 0.000 1.373 267 L HN 0.316 nan 8.230 nan 0.000 0.426 268 V N -1.086 118.779 119.914 -0.082 0.000 3.337 268 V HA 0.318 4.453 4.120 0.026 0.000 0.307 268 V C 1.122 177.270 176.094 0.091 0.000 1.505 268 V CA 0.555 62.886 62.300 0.052 0.000 1.072 268 V CB -0.870 31.015 31.823 0.104 0.000 0.929 268 V HN 0.834 nan 8.190 nan 0.000 0.455 269 H N -0.232 118.890 119.070 0.088 0.000 5.017 269 H HA -0.187 4.384 4.556 0.026 0.000 0.071 269 H C 0.191 175.548 175.328 0.048 0.000 0.562 269 H CA 2.214 58.302 56.048 0.067 0.000 1.051 269 H CB -1.273 28.525 29.762 0.060 0.000 0.480 269 H HN 0.600 nan 8.280 nan 0.000 0.749 270 D N 1.293 121.780 120.400 0.144 0.000 2.163 270 D HA 0.154 4.810 4.640 0.026 0.000 0.248 270 D C -1.380 174.948 176.300 0.046 0.000 1.035 270 D CA -1.649 52.399 54.000 0.079 0.000 0.872 270 D CB 1.127 41.961 40.800 0.057 0.000 1.183 270 D HN 0.100 nan 8.370 nan 0.000 0.445 271 P HA -0.086 nan 4.420 nan 0.000 0.217 271 P C 1.628 178.919 177.300 -0.015 0.000 1.150 271 P CA 0.799 63.891 63.100 -0.013 0.000 0.832 271 P CB 0.545 32.221 31.700 -0.040 0.000 0.787 272 L N -0.638 120.582 121.223 -0.005 0.000 2.083 272 L HA -0.132 4.224 4.340 0.026 0.000 0.209 272 L C 2.605 179.490 176.870 0.025 0.000 1.083 272 L CA 1.466 56.307 54.840 0.002 0.000 0.752 272 L CB -0.907 41.152 42.059 0.000 0.000 0.899 272 L HN 0.001 nan 8.230 nan 0.000 0.433 273 S N -0.208 115.512 115.700 0.034 0.000 2.387 273 S HA -0.119 4.367 4.470 0.026 0.000 0.226 273 S C 1.795 176.445 174.600 0.082 0.000 1.026 273 S CA 0.832 59.065 58.200 0.055 0.000 0.972 273 S CB -0.174 63.060 63.200 0.058 0.000 0.814 273 S HN 0.246 nan 8.310 nan 0.000 0.477 274 L N 2.117 123.388 121.223 0.080 0.000 2.083 274 L HA -0.015 4.341 4.340 0.026 0.000 0.209 274 L C 2.048 179.014 176.870 0.160 0.000 1.083 274 L CA 1.806 56.718 54.840 0.120 0.000 0.752 274 L CB -0.529 41.601 42.059 0.119 0.000 0.899 274 L HN 0.041 nan 8.230 nan 0.000 0.433 275 K N -0.406 120.052 120.400 0.095 0.000 2.057 275 K HA -0.189 4.147 4.320 0.026 0.000 0.207 275 K C 2.033 178.709 176.600 0.126 0.000 1.049 275 K CA 1.912 58.268 56.287 0.115 0.000 0.931 275 K CB -0.788 31.717 32.500 0.008 0.000 0.714 275 K HN 0.336 nan 8.250 nan 0.000 0.440 276 L N 0.416 121.698 121.223 0.100 0.000 2.046 276 L HA -0.069 4.286 4.340 0.026 0.000 0.208 276 L C 2.038 178.972 176.870 0.106 0.000 1.077 276 L CA 1.480 56.381 54.840 0.101 0.000 0.747 276 L CB -0.780 41.349 42.059 0.116 0.000 0.896 276 L HN 0.317 nan 8.230 nan 0.000 0.432 277 L N -0.447 120.848 121.223 0.121 0.000 2.012 277 L HA -0.227 4.129 4.340 0.026 0.000 0.210 277 L C 2.655 179.582 176.870 0.095 0.000 1.073 277 L CA 2.706 57.619 54.840 0.122 0.000 0.748 277 L CB -1.267 40.874 42.059 0.135 0.000 0.891 277 L HN 0.660 nan 8.230 nan 0.000 0.431 278 T N -4.495 110.130 114.554 0.117 0.000 2.821 278 T HA -0.141 4.224 4.350 0.026 0.000 0.267 278 T C 1.693 176.418 174.700 0.042 0.000 1.046 278 T CA 1.097 63.238 62.100 0.068 0.000 1.139 278 T CB -0.645 68.270 68.868 0.079 0.000 0.871 278 T HN 0.317 nan 8.240 nan 0.000 0.454 279 D N 0.955 121.399 120.400 0.074 0.000 2.144 279 D HA -0.031 4.625 4.640 0.026 0.000 0.199 279 D C 2.203 178.509 176.300 0.010 0.000 0.984 279 D CA 0.796 54.822 54.000 0.044 0.000 0.834 279 D CB -0.172 40.661 40.800 0.054 0.000 0.955 279 D HN 0.378 nan 8.370 nan 0.000 0.465 280 V N 0.639 120.563 119.914 0.017 0.000 2.436 280 V HA -0.074 4.061 4.120 0.026 0.000 0.240 280 V C 2.233 178.310 176.094 -0.028 0.000 1.040 280 V CA 0.542 62.842 62.300 -0.001 0.000 1.052 280 V CB 0.127 31.962 31.823 0.020 0.000 0.707 280 V HN 0.086 nan 8.190 nan 0.000 0.469 281 I N 0.236 120.789 120.570 -0.028 0.000 2.500 281 I HA 0.266 4.451 4.170 0.026 0.000 0.252 281 I C 1.122 177.130 176.117 -0.181 0.000 1.142 281 I CA 1.540 62.764 61.300 -0.126 0.000 1.451 281 I CB -1.245 36.720 38.000 -0.060 0.000 1.093 281 I HN 0.499 nan 8.210 nan 0.000 0.430 282 G N 0.953 109.684 108.800 -0.115 0.000 2.697 282 G HA2 -0.135 3.840 3.960 0.026 0.000 0.684 282 G HA3 -0.135 3.840 3.960 0.026 0.000 0.684 282 G C 0.279 175.104 174.900 -0.125 0.000 1.274 282 G CA -0.484 44.539 45.100 -0.129 0.000 0.806 282 G HN 0.116 nan 8.290 nan 0.000 0.644 283 K N -0.275 120.047 120.400 -0.129 0.000 2.360 283 K HA -0.031 4.304 4.320 0.026 0.000 0.201 283 K C 1.184 177.703 176.600 -0.135 0.000 1.046 283 K CA 1.353 57.537 56.287 -0.171 0.000 0.945 283 K CB 0.118 32.493 32.500 -0.209 0.000 0.750 283 K HN 0.451 nan 8.250 nan 0.000 0.464 284 D N -0.002 120.327 120.400 -0.119 0.000 2.339 284 D HA 0.003 4.658 4.640 0.026 0.000 0.217 284 D C 0.898 177.143 176.300 -0.092 0.000 1.050 284 D CA 0.574 54.524 54.000 -0.084 0.000 0.856 284 D CB 0.544 41.288 40.800 -0.093 0.000 0.922 284 D HN -0.036 nan 8.370 nan 0.000 0.518 285 K N 0.216 120.527 120.400 -0.149 0.000 2.483 285 K HA 0.217 4.552 4.320 0.026 0.000 0.206 285 K C -0.268 176.336 176.600 0.006 0.000 1.086 285 K CA -0.073 56.051 56.287 -0.272 0.000 1.052 285 K CB 2.342 34.582 32.500 -0.432 0.000 0.904 285 K HN -0.083 nan 8.250 nan 0.000 0.557 286 V N 2.319 122.264 119.914 0.051 0.000 2.495 286 V HA 0.508 4.644 4.120 0.026 0.000 0.298 286 V C -0.251 175.892 176.094 0.081 0.000 1.031 286 V CA -0.775 61.569 62.300 0.073 0.000 0.871 286 V CB 2.174 34.018 31.823 0.036 0.000 0.988 286 V HN 0.017 nan 8.190 nan 0.000 0.432 287 I N 5.033 125.649 120.570 0.076 0.000 2.447 287 I HA 0.304 4.489 4.170 0.026 0.000 0.287 287 I C -0.459 175.676 176.117 0.030 0.000 1.023 287 I CA -0.981 60.339 61.300 0.034 0.000 1.083 287 I CB 1.893 39.871 38.000 -0.038 0.000 1.245 287 I HN 0.435 nan 8.210 nan 0.000 0.434 288 L N 6.409 127.646 121.223 0.023 0.000 2.700 288 L HA 0.275 4.630 4.340 0.026 0.000 0.276 288 L C 0.363 177.241 176.870 0.012 0.000 1.200 288 L CA 0.962 55.815 54.840 0.022 0.000 0.951 288 L CB -0.481 41.585 42.059 0.012 0.000 1.226 288 L HN 0.734 nan 8.230 nan 0.000 0.489 289 G N 2.710 111.533 108.800 0.038 0.000 2.660 289 G HA2 0.511 4.487 3.960 0.026 0.000 0.294 289 G HA3 0.511 4.487 3.960 0.026 0.000 0.294 289 G C -0.060 174.855 174.900 0.025 0.000 1.369 289 G CA 0.075 45.206 45.100 0.052 0.000 0.912 289 G HN 0.483 nan 8.290 nan 0.000 0.479 290 T N -0.555 113.983 114.554 -0.027 0.000 2.954 290 T HA 0.150 4.515 4.350 0.026 0.000 0.252 290 T C 0.870 175.510 174.700 -0.101 0.000 0.983 290 T CA 0.830 62.912 62.100 -0.031 0.000 0.941 290 T CB -0.097 68.786 68.868 0.025 0.000 1.141 290 T HN 0.715 nan 8.240 nan 0.000 0.500 291 D N 0.488 120.649 120.400 -0.398 0.000 2.911 291 D HA -0.206 4.450 4.640 0.026 0.000 0.227 291 D C -0.275 176.000 176.300 -0.043 0.000 1.164 291 D CA 0.290 54.051 54.000 -0.399 0.000 0.782 291 D CB -1.809 38.918 40.800 -0.122 0.000 1.094 291 D HN 0.637 nan 8.370 nan 0.000 0.425 292 Y N 0.023 120.231 120.300 -0.153 0.000 2.712 292 Y HA 0.227 4.793 4.550 0.026 0.000 0.333 292 Y C -1.501 174.219 175.900 -0.300 0.000 1.225 292 Y CA -0.465 57.548 58.100 -0.144 0.000 1.499 292 Y CB 0.942 39.340 38.460 -0.102 0.000 1.288 292 Y HN -0.006 nan 8.280 nan 0.000 0.575 293 P HA 0.120 nan 4.420 nan 0.000 0.254 293 P C -0.984 176.103 177.300 -0.356 0.000 1.620 293 P CA 0.110 62.595 63.100 -1.025 0.000 1.050 293 P CB -0.527 30.549 31.700 -1.040 0.000 1.539 294 F N 2.104 122.043 119.950 -0.018 0.000 2.389 294 F HA 0.261 4.803 4.527 0.025 0.000 0.337 294 F C -0.342 175.517 175.800 0.098 0.000 1.112 294 F CA -2.675 55.371 58.000 0.078 0.000 1.192 294 F CB 0.604 39.723 39.000 0.198 0.000 1.185 294 F HN -0.137 nan 8.300 nan 0.000 0.552 295 P HA -0.177 nan 4.420 nan 0.000 0.219 295 P C 1.466 178.940 177.300 0.291 0.000 1.146 295 P CA 1.242 64.487 63.100 0.241 0.000 0.808 295 P CB 0.347 32.161 31.700 0.190 0.000 0.779 296 L N -0.920 120.515 121.223 0.353 0.000 2.610 296 L HA 0.098 4.454 4.340 0.026 0.000 0.232 296 L C 1.296 178.382 176.870 0.360 0.000 1.149 296 L CA 0.110 55.115 54.840 0.275 0.000 0.872 296 L CB -0.744 41.403 42.059 0.147 0.000 0.992 296 L HN -0.013 nan 8.230 nan 0.000 0.447 297 G N -0.473 108.519 108.800 0.321 0.000 2.563 297 G HA2 0.036 4.011 3.960 0.026 0.000 0.283 297 G HA3 0.036 4.011 3.960 0.026 0.000 0.283 297 G C -0.484 174.566 174.900 0.250 0.000 1.309 297 G CA -0.468 44.792 45.100 0.268 0.000 1.022 297 G HN 0.185 nan 8.290 nan 0.000 0.501 298 E N -0.458 119.830 120.200 0.147 0.000 2.223 298 E HA 0.158 4.523 4.350 0.026 0.000 0.282 298 E C 1.010 177.682 176.600 0.121 0.000 1.046 298 E CA -0.377 56.095 56.400 0.121 0.000 0.857 298 E CB 0.725 30.453 29.700 0.048 0.000 1.055 298 E HN 0.345 nan 8.360 nan 0.000 0.409 299 L N 3.497 124.794 121.223 0.122 0.000 2.072 299 L HA -0.059 4.296 4.340 0.026 0.000 0.205 299 L C 0.654 177.575 176.870 0.085 0.000 1.079 299 L CA 0.871 55.773 54.840 0.104 0.000 0.752 299 L CB 0.043 42.158 42.059 0.094 0.000 0.906 299 L HN 0.461 nan 8.230 nan 0.000 0.436 300 E N 0.630 120.873 120.200 0.071 0.000 2.103 300 E HA 0.280 4.645 4.350 0.026 0.000 0.254 300 E C -2.319 174.308 176.600 0.046 0.000 0.940 300 E CA -2.318 54.114 56.400 0.053 0.000 0.771 300 E CB 0.500 30.227 29.700 0.045 0.000 1.153 300 E HN -0.006 nan 8.360 nan 0.000 0.428 301 P HA 0.011 nan 4.420 nan 0.000 0.264 301 P C 1.018 178.331 177.300 0.021 0.000 1.193 301 P CA 0.809 63.926 63.100 0.028 0.000 0.763 301 P CB 0.642 32.348 31.700 0.009 0.000 0.810 302 G N 2.878 111.693 108.800 0.025 0.000 2.225 302 G HA2 -0.355 3.620 3.960 0.026 0.000 0.254 302 G HA3 -0.355 3.620 3.960 0.026 0.000 0.254 302 G C 1.221 176.144 174.900 0.037 0.000 0.988 302 G CA 0.580 45.698 45.100 0.029 0.000 0.625 302 G HN 0.605 nan 8.290 nan 0.000 0.527 303 K N 0.062 120.484 120.400 0.036 0.000 2.063 303 K HA 0.025 4.360 4.320 0.026 0.000 0.208 303 K C 2.484 179.107 176.600 0.039 0.000 1.048 303 K CA 1.790 58.098 56.287 0.036 0.000 0.928 303 K CB -0.222 32.300 32.500 0.036 0.000 0.713 303 K HN 0.426 nan 8.250 nan 0.000 0.442 304 L N 1.752 123.000 121.223 0.042 0.000 2.012 304 L HA -0.167 4.188 4.340 0.026 0.000 0.210 304 L C 2.087 178.990 176.870 0.055 0.000 1.073 304 L CA 1.623 56.488 54.840 0.042 0.000 0.748 304 L CB -0.375 41.710 42.059 0.043 0.000 0.891 304 L HN 0.270 nan 8.230 nan 0.000 0.431 305 I N -0.573 120.048 120.570 0.085 0.000 2.163 305 I HA -0.312 3.873 4.170 0.026 0.000 0.243 305 I C 2.296 178.492 176.117 0.132 0.000 1.085 305 I CA 1.627 63.016 61.300 0.147 0.000 1.347 305 I CB -0.379 37.701 38.000 0.134 0.000 1.044 305 I HN 0.341 nan 8.210 nan 0.000 0.408 306 E N 0.121 120.370 120.200 0.081 0.000 2.338 306 E HA -0.156 4.210 4.350 0.026 0.000 0.197 306 E C 2.002 178.625 176.600 0.038 0.000 1.007 306 E CA 1.269 57.707 56.400 0.064 0.000 0.849 306 E CB -0.091 29.635 29.700 0.044 0.000 0.774 306 E HN 0.503 nan 8.360 nan 0.000 0.506 307 S N 0.081 115.793 115.700 0.020 0.000 2.603 307 S HA 0.053 4.539 4.470 0.026 0.000 0.220 307 S C 0.853 175.421 174.600 -0.054 0.000 0.967 307 S CA -0.132 58.063 58.200 -0.008 0.000 0.920 307 S CB 0.092 63.289 63.200 -0.005 0.000 0.773 307 S HN -0.023 nan 8.310 nan 0.000 0.529 308 M N 3.626 123.174 119.600 -0.087 0.000 2.201 308 M HA 0.224 4.719 4.480 0.026 0.000 0.345 308 M C 1.328 177.511 176.300 -0.197 0.000 1.352 308 M CA -0.202 54.939 55.300 -0.265 0.000 1.218 308 M CB 0.681 32.886 32.600 -0.659 0.000 1.512 308 M HN 0.469 nan 8.290 nan 0.000 0.447 309 E N 2.345 122.458 120.200 -0.145 0.000 2.268 309 E HA -0.189 4.177 4.350 0.026 0.000 0.195 309 E C 0.482 177.036 176.600 -0.078 0.000 0.995 309 E CA 1.314 57.668 56.400 -0.077 0.000 0.836 309 E CB -0.118 29.550 29.700 -0.054 0.000 0.763 309 E HN 0.702 nan 8.360 nan 0.000 0.491 310 E N -0.417 119.673 120.200 -0.183 0.000 2.418 310 E HA 0.032 4.397 4.350 0.026 0.000 0.197 310 E C -0.437 176.226 176.600 0.105 0.000 1.026 310 E CA 0.147 56.484 56.400 -0.105 0.000 0.862 310 E CB 0.056 29.644 29.700 -0.188 0.000 0.799 310 E HN 0.110 nan 8.360 nan 0.000 0.518 311 F N 1.705 121.660 119.950 0.008 0.000 2.436 311 F HA 0.175 4.717 4.527 0.026 0.000 0.340 311 F C 0.503 176.307 175.800 0.006 0.000 1.113 311 F CA -2.633 55.371 58.000 0.007 0.000 1.022 311 F CB 0.906 39.911 39.000 0.009 0.000 1.128 311 F HN -0.131 nan 8.300 nan 0.000 0.466 312 D N 0.538 121.052 120.400 0.191 0.000 2.414 312 D HA 0.084 4.739 4.640 0.026 0.000 0.251 312 D C 0.838 177.187 176.300 0.082 0.000 1.252 312 D CA -0.192 53.868 54.000 0.101 0.000 0.999 312 D CB 0.718 41.553 40.800 0.058 0.000 1.093 312 D HN 0.366 nan 8.370 nan 0.000 0.515 313 E N -0.940 119.291 120.200 0.052 0.000 2.152 313 E HA -0.146 4.219 4.350 0.026 0.000 0.192 313 E C 1.634 178.247 176.600 0.021 0.000 0.983 313 E CA 1.014 57.439 56.400 0.041 0.000 0.818 313 E CB -0.162 29.556 29.700 0.029 0.000 0.758 313 E HN 0.700 nan 8.360 nan 0.000 0.467 314 E N -0.802 119.404 120.200 0.009 0.000 2.107 314 E HA -0.131 4.234 4.350 0.026 0.000 0.191 314 E C 1.477 178.057 176.600 -0.033 0.000 0.982 314 E CA 1.463 57.858 56.400 -0.008 0.000 0.809 314 E CB 0.045 29.739 29.700 -0.010 0.000 0.756 314 E HN 0.153 nan 8.360 nan 0.000 0.459 315 T N 1.102 115.624 114.554 -0.054 0.000 2.708 315 T HA -0.119 4.247 4.350 0.026 0.000 0.266 315 T C 1.694 176.312 174.700 -0.138 0.000 1.037 315 T CA 1.466 63.477 62.100 -0.149 0.000 1.146 315 T CB -0.123 68.585 68.868 -0.266 0.000 0.865 315 T HN 0.175 nan 8.240 nan 0.000 0.435 316 K N 1.085 121.466 120.400 -0.031 0.000 2.113 316 K HA -0.128 4.207 4.320 0.026 0.000 0.208 316 K C 2.197 178.801 176.600 0.006 0.000 1.047 316 K CA 1.620 57.924 56.287 0.029 0.000 0.928 316 K CB -0.260 32.294 32.500 0.091 0.000 0.716 316 K HN 0.408 nan 8.250 nan 0.000 0.446 317 N N 0.442 119.140 118.700 -0.003 0.000 2.188 317 N HA -0.119 4.637 4.740 0.026 0.000 0.184 317 N C 1.584 177.088 175.510 -0.010 0.000 1.018 317 N CA 0.858 53.907 53.050 -0.003 0.000 0.858 317 N CB 0.096 38.582 38.487 -0.002 0.000 0.989 317 N HN 0.124 nan 8.380 nan 0.000 0.426 318 K N 0.815 121.199 120.400 -0.028 0.000 2.026 318 K HA -0.085 4.250 4.320 0.026 0.000 0.208 318 K C 1.902 178.492 176.600 -0.017 0.000 1.048 318 K CA 1.002 57.275 56.287 -0.024 0.000 0.929 318 K CB -0.140 32.329 32.500 -0.052 0.000 0.713 318 K HN 0.144 nan 8.250 nan 0.000 0.439 319 L N 0.965 122.164 121.223 -0.041 0.000 2.046 319 L HA -0.194 4.161 4.340 0.026 0.000 0.208 319 L C 2.194 179.069 176.870 0.008 0.000 1.077 319 L CA 1.364 56.193 54.840 -0.018 0.000 0.747 319 L CB -0.404 41.639 42.059 -0.027 0.000 0.896 319 L HN 0.099 nan 8.230 nan 0.000 0.432 320 K N -0.429 119.976 120.400 0.009 0.000 2.228 320 K HA 0.045 4.381 4.320 0.026 0.000 0.202 320 K C 1.567 178.167 176.600 -0.000 0.000 1.051 320 K CA 1.147 57.439 56.287 0.009 0.000 0.960 320 K CB 0.194 32.701 32.500 0.011 0.000 0.743 320 K HN 0.379 nan 8.250 nan 0.000 0.458 321 A N -0.527 122.294 122.820 0.001 0.000 1.660 321 A HA 0.178 4.514 4.320 0.026 0.000 0.204 321 A C 2.014 179.604 177.584 0.009 0.000 1.880 321 A CA 0.414 52.450 52.037 -0.001 0.000 1.437 321 A CB -0.544 18.453 19.000 -0.006 0.000 1.444 321 A HN 0.221 nan 8.150 nan 0.000 0.360 322 G N 0.961 109.769 108.800 0.013 0.000 2.422 322 G HA2 -0.195 3.780 3.960 0.026 0.000 0.218 322 G HA3 -0.195 3.780 3.960 0.026 0.000 0.218 322 G C 1.165 176.094 174.900 0.049 0.000 1.146 322 G CA 1.440 46.554 45.100 0.023 0.000 0.769 322 G HN 0.432 nan 8.290 nan 0.000 0.547 323 N N 1.259 119.997 118.700 0.063 0.000 2.188 323 N HA -0.033 4.722 4.740 0.026 0.000 0.184 323 N C 2.437 177.998 175.510 0.085 0.000 1.018 323 N CA 1.192 54.321 53.050 0.131 0.000 0.858 323 N CB -0.493 38.084 38.487 0.150 0.000 0.989 323 N HN 0.312 nan 8.380 nan 0.000 0.426 324 A N 1.029 123.871 122.820 0.037 0.000 1.902 324 A HA -0.037 4.299 4.320 0.026 0.000 0.217 324 A C 2.318 179.927 177.584 0.042 0.000 1.181 324 A CA 0.915 52.969 52.037 0.028 0.000 0.623 324 A CB -0.711 18.291 19.000 0.003 0.000 0.818 324 A HN 0.212 nan 8.150 nan 0.000 0.443 325 L N -0.841 120.398 121.223 0.025 0.000 2.093 325 L HA -0.155 4.201 4.340 0.026 0.000 0.208 325 L C 3.076 179.954 176.870 0.013 0.000 1.085 325 L CA 0.927 55.773 54.840 0.011 0.000 0.755 325 L CB -0.547 41.517 42.059 0.008 0.000 0.904 325 L HN 0.432 nan 8.230 nan 0.000 0.435 326 A N 0.152 123.000 122.820 0.048 0.000 1.858 326 A HA -0.272 4.064 4.320 0.026 0.000 0.216 326 A C 2.189 179.793 177.584 0.033 0.000 1.190 326 A CA 1.613 53.695 52.037 0.075 0.000 0.617 326 A CB -0.896 18.204 19.000 0.167 0.000 0.827 326 A HN 0.401 nan 8.150 nan 0.000 0.443 327 F N 0.519 120.307 119.950 -0.270 0.000 2.126 327 F HA -0.121 4.421 4.527 0.025 0.000 0.299 327 F C 1.714 177.377 175.800 -0.227 0.000 1.096 327 F CA 1.744 59.447 58.000 -0.495 0.000 1.255 327 F CB -0.230 38.242 39.000 -0.881 0.000 0.997 327 F HN 0.121 nan 8.300 nan 0.000 0.479 328 L N -0.222 120.818 121.223 -0.305 0.000 2.492 328 L HA 0.189 4.544 4.340 0.026 0.000 0.223 328 L C 1.637 178.387 176.870 -0.200 0.000 1.132 328 L CA 0.649 55.287 54.840 -0.336 0.000 0.850 328 L CB -0.901 41.069 42.059 -0.149 0.000 0.966 328 L HN 0.425 nan 8.230 nan 0.000 0.454 329 G N 0.973 109.697 108.800 -0.126 0.000 2.198 329 G HA2 -0.266 3.710 3.960 0.026 0.000 0.257 329 G HA3 -0.266 3.710 3.960 0.026 0.000 0.257 329 G C -0.061 174.813 174.900 -0.043 0.000 1.042 329 G CA -0.026 45.032 45.100 -0.069 0.000 0.791 329 G HN 0.221 nan 8.290 nan 0.000 0.502 330 L N -0.309 120.893 121.223 -0.036 0.000 2.334 330 L HA 0.522 4.878 4.340 0.026 0.000 0.272 330 L C 0.375 177.239 176.870 -0.010 0.000 1.020 330 L CA -1.194 53.633 54.840 -0.021 0.000 0.812 330 L CB 1.293 43.338 42.059 -0.023 0.000 1.264 330 L HN -0.023 nan 8.230 nan 0.000 0.439 331 E N 2.642 122.838 120.200 -0.007 0.000 2.299 331 E HA 0.118 4.484 4.350 0.026 0.000 0.272 331 E C -0.052 176.546 176.600 -0.004 0.000 1.043 331 E CA -0.004 56.394 56.400 -0.004 0.000 0.895 331 E CB 0.660 30.358 29.700 -0.002 0.000 1.011 331 E HN 0.386 nan 8.360 nan 0.000 0.432 332 R N 0.000 120.499 120.500 -0.002 0.000 2.786 332 R HA 0.000 4.356 4.340 0.026 0.000 0.208 332 R CA 0.000 56.099 56.100 -0.002 0.000 0.921 332 R CB 0.000 30.300 30.300 0.001 0.000 0.687 332 R HN 0.000 nan 8.270 nan 0.000 0.535