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 3mfe_1_W DATA FIRST_RESID 14 DATA SEQUENCE RERSELARKG IARAKSVVAL AYAGGVLFVA ENPSRSLQKI SELYDRVGFA DATA SEQUENCE AAGKFNEFDN LRRGGIQFAD TRGYAYDRRD VTGRQLANVY AQTLGTIFTE DATA SEQUENCE QAKPYEVELC VAEVAHYGET KRPELYRITY DGSIADEPHF VVMGGTTEPI DATA SEQUENCE ANALKESYAE NASLTDALRI AVAALRAGSX XXXXXXXXXX XVASLEVAVL DATA SEQUENCE DANRPRRAFR RITGSALQAL L 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 14 R HA 0.000 nan 4.340 nan 0.000 0.208 14 R C 0.000 176.349 176.300 0.081 0.000 0.893 14 R CA 0.000 56.160 56.100 0.100 0.000 0.921 14 R CB 0.000 30.395 30.300 0.157 0.000 0.687 15 E N 1.495 121.721 120.200 0.044 0.000 2.077 15 E HA -0.133 4.217 4.350 -0.000 0.000 0.193 15 E C 0.840 177.457 176.600 0.030 0.000 0.989 15 E CA 1.617 58.033 56.400 0.027 0.000 0.800 15 E CB 0.199 29.903 29.700 0.008 0.000 0.746 15 E HN 0.492 nan 8.360 nan 0.000 0.452 16 R N -0.166 120.347 120.500 0.022 0.000 2.081 16 R HA -0.087 4.253 4.340 -0.000 0.000 0.235 16 R C 2.658 179.051 176.300 0.155 0.000 1.131 16 R CA 1.341 57.448 56.100 0.013 0.000 0.960 16 R CB -0.431 29.770 30.300 -0.164 0.000 0.856 16 R HN 0.060 nan 8.270 nan 0.000 0.436 17 S N 0.621 116.500 115.700 0.298 0.000 2.368 17 S HA -0.156 4.314 4.470 -0.000 0.000 0.224 17 S C 1.870 176.495 174.600 0.041 0.000 1.029 17 S CA 1.223 59.664 58.200 0.401 0.000 0.988 17 S CB -0.036 63.467 63.200 0.505 0.000 0.838 17 S HN 0.164 nan 8.310 nan 0.000 0.462 18 E N 1.028 121.263 120.200 0.058 0.000 2.077 18 E HA -0.074 4.276 4.350 -0.000 0.000 0.193 18 E C 1.927 178.499 176.600 -0.047 0.000 0.989 18 E CA 0.975 57.377 56.400 0.004 0.000 0.800 18 E CB -0.633 29.082 29.700 0.025 0.000 0.746 18 E HN 0.478 nan 8.360 nan 0.000 0.452 19 L N 0.137 121.340 121.223 -0.034 0.000 2.046 19 L HA -0.059 4.281 4.340 -0.000 0.000 0.208 19 L C 2.096 178.912 176.870 -0.091 0.000 1.077 19 L CA 2.267 57.082 54.840 -0.041 0.000 0.747 19 L CB -0.952 41.098 42.059 -0.015 0.000 0.896 19 L HN 0.122 nan 8.230 nan 0.000 0.432 20 A N -0.630 122.090 122.820 -0.166 0.000 1.902 20 A HA -0.217 4.103 4.320 -0.000 0.000 0.217 20 A C 2.534 179.895 177.584 -0.372 0.000 1.181 20 A CA 1.672 53.537 52.037 -0.287 0.000 0.623 20 A CB -0.629 18.071 19.000 -0.499 0.000 0.818 20 A HN 0.466 nan 8.150 nan 0.000 0.443 21 R N -0.119 120.116 120.500 -0.442 0.000 2.081 21 R HA -0.127 4.213 4.340 -0.000 0.000 0.235 21 R C 2.103 178.341 176.300 -0.103 0.000 1.131 21 R CA 1.803 57.750 56.100 -0.255 0.000 0.960 21 R CB -0.233 29.984 30.300 -0.139 0.000 0.856 21 R HN 0.563 nan 8.270 nan 0.000 0.436 22 K N -1.052 119.300 120.400 -0.079 0.000 2.057 22 K HA -0.074 4.246 4.320 -0.000 0.000 0.207 22 K C 2.075 178.660 176.600 -0.025 0.000 1.049 22 K CA 1.294 57.560 56.287 -0.035 0.000 0.931 22 K CB -0.275 32.211 32.500 -0.024 0.000 0.714 22 K HN 0.273 nan 8.250 nan 0.000 0.440 23 G N 1.878 110.656 108.800 -0.037 0.000 2.418 23 G HA2 -0.223 3.737 3.960 -0.000 0.000 0.217 23 G HA3 -0.223 3.737 3.960 -0.000 0.000 0.217 23 G C 1.521 176.424 174.900 0.006 0.000 1.158 23 G CA 0.757 45.850 45.100 -0.012 0.000 0.771 23 G HN 0.152 nan 8.290 nan 0.000 0.545 24 I N 1.326 121.892 120.570 -0.007 0.000 2.286 24 I HA -0.132 4.038 4.170 -0.000 0.000 0.248 24 I C 3.259 179.392 176.117 0.027 0.000 1.115 24 I CA 0.989 62.303 61.300 0.024 0.000 1.392 24 I CB -0.520 37.498 38.000 0.030 0.000 1.065 24 I HN 0.231 nan 8.210 nan 0.000 0.418 25 A N 1.134 123.962 122.820 0.014 0.000 1.933 25 A HA -0.220 4.100 4.320 -0.000 0.000 0.218 25 A C 2.460 180.058 177.584 0.022 0.000 1.175 25 A CA 1.497 53.545 52.037 0.019 0.000 0.628 25 A CB -0.679 18.328 19.000 0.012 0.000 0.814 25 A HN 0.338 nan 8.150 nan 0.000 0.444 26 R N -0.537 119.974 120.500 0.020 0.000 2.285 26 R HA 0.110 4.450 4.340 -0.000 0.000 0.213 26 R C 0.803 177.124 176.300 0.034 0.000 1.068 26 R CA 0.540 56.653 56.100 0.023 0.000 1.004 26 R CB -0.296 30.015 30.300 0.018 0.000 0.873 26 R HN 0.537 nan 8.270 nan 0.000 0.467 27 A N 0.777 123.624 122.820 0.045 0.000 2.252 27 A HA 0.341 4.661 4.320 -0.000 0.000 0.305 27 A C -0.475 177.142 177.584 0.054 0.000 1.097 27 A CA -0.656 51.419 52.037 0.063 0.000 0.849 27 A CB 0.577 19.631 19.000 0.090 0.000 1.142 27 A HN 0.028 nan 8.150 nan 0.000 0.499 28 K N 0.713 121.151 120.400 0.063 0.000 2.276 28 K HA 0.276 4.596 4.320 -0.000 0.000 0.259 28 K C 0.068 176.692 176.600 0.039 0.000 1.001 28 K CA 0.179 56.496 56.287 0.050 0.000 0.927 28 K CB 0.596 33.131 32.500 0.058 0.000 0.969 28 K HN 0.611 nan 8.250 nan 0.000 0.490 29 S N 0.494 116.212 115.700 0.031 0.000 2.585 29 S HA 0.431 4.901 4.470 -0.000 0.000 0.277 29 S C -0.251 174.364 174.600 0.025 0.000 1.241 29 S CA -0.865 57.350 58.200 0.026 0.000 1.041 29 S CB 1.143 64.357 63.200 0.024 0.000 0.987 29 S HN 0.269 nan 8.310 nan 0.000 0.512 30 V N 2.639 122.566 119.914 0.023 0.000 2.789 30 V HA 0.617 4.736 4.120 -0.000 0.000 0.311 30 V C -0.637 175.489 176.094 0.053 0.000 1.073 30 V CA -0.709 61.611 62.300 0.034 0.000 0.921 30 V CB 1.935 33.760 31.823 0.003 0.000 1.009 30 V HN 0.635 nan 8.190 nan 0.000 0.426 31 V N 2.413 122.372 119.914 0.074 0.000 2.656 31 V HA 0.904 5.024 4.120 -0.000 0.000 0.307 31 V C -0.087 176.060 176.094 0.088 0.000 1.051 31 V CA -0.427 61.920 62.300 0.078 0.000 0.893 31 V CB 2.016 33.867 31.823 0.047 0.000 0.999 31 V HN 1.106 nan 8.190 nan 0.000 0.426 32 A N 6.030 128.888 122.820 0.064 0.000 2.353 32 A HA 0.960 5.280 4.320 -0.000 0.000 0.299 32 A C -1.015 176.566 177.584 -0.005 0.000 1.089 32 A CA -0.478 51.513 52.037 -0.078 0.000 0.736 32 A CB 1.224 20.161 19.000 -0.106 0.000 1.195 32 A HN 1.190 nan 8.150 nan 0.000 0.447 33 L N 0.175 121.384 121.223 -0.023 0.000 2.434 33 L HA 0.998 5.338 4.340 -0.000 0.000 0.260 33 L C -0.158 176.806 176.870 0.157 0.000 0.983 33 L CA -1.035 53.899 54.840 0.157 0.000 0.820 33 L CB 2.033 44.251 42.059 0.266 0.000 1.361 33 L HN 0.742 nan 8.230 nan 0.000 0.410 34 A N 1.995 124.971 122.820 0.260 0.000 2.363 34 A HA 0.669 4.989 4.320 -0.000 0.000 0.270 34 A C -0.772 176.966 177.584 0.256 0.000 1.121 34 A CA -0.118 52.048 52.037 0.216 0.000 0.800 34 A CB 0.097 19.217 19.000 0.201 0.000 1.052 34 A HN 0.934 nan 8.150 nan 0.000 0.493 35 Y N -1.012 119.293 120.300 0.007 0.000 2.944 35 Y HA 0.693 5.243 4.550 -0.000 0.000 0.312 35 Y C 1.186 177.074 175.900 -0.019 0.000 1.417 35 Y CA -0.320 57.758 58.100 -0.037 0.000 1.105 35 Y CB 0.672 39.097 38.460 -0.057 0.000 1.364 35 Y HN 0.597 nan 8.280 nan 0.000 0.540 36 A N 0.583 123.356 122.820 -0.079 0.000 1.877 36 A HA 0.063 4.383 4.320 -0.000 0.000 0.216 36 A C 1.885 179.241 177.584 -0.379 0.000 1.186 36 A CA 1.773 53.715 52.037 -0.157 0.000 0.620 36 A CB -1.680 17.324 19.000 0.007 0.000 0.822 36 A HN 1.132 nan 8.150 nan 0.000 0.443 37 G N -2.252 106.084 108.800 -0.773 0.000 3.088 37 G HA2 0.453 4.413 3.960 -0.000 0.000 0.212 37 G HA3 0.453 4.413 3.960 -0.000 0.000 0.212 37 G C 0.691 175.156 174.900 -0.724 0.000 1.173 37 G CA 0.801 45.538 45.100 -0.605 0.000 0.779 37 G HN 1.412 nan 8.290 nan 0.000 0.540 38 G N -1.314 106.889 108.800 -0.994 0.000 2.350 38 G HA2 0.183 4.143 3.960 -0.000 0.000 0.085 38 G HA3 0.183 4.143 3.960 -0.000 0.000 0.085 38 G C -1.456 173.269 174.900 -0.291 0.000 1.159 38 G CA 0.048 44.868 45.100 -0.467 0.000 1.146 38 G HN 0.595 nan 8.290 nan 0.000 0.449 39 V N 0.851 120.763 119.914 -0.002 0.000 2.656 39 V HA 0.746 4.866 4.120 -0.000 0.000 0.307 39 V C -0.842 175.336 176.094 0.140 0.000 1.051 39 V CA -0.570 61.763 62.300 0.055 0.000 0.893 39 V CB 1.620 33.374 31.823 -0.115 0.000 0.999 39 V HN 0.986 nan 8.190 nan 0.000 0.426 40 L N 4.851 126.100 121.223 0.042 0.000 2.313 40 L HA 0.717 5.057 4.340 -0.000 0.000 0.283 40 L C -1.398 175.356 176.870 -0.193 0.000 1.013 40 L CA 0.179 54.997 54.840 -0.037 0.000 0.816 40 L CB 1.260 43.240 42.059 -0.130 0.000 1.236 40 L HN 0.458 nan 8.230 nan 0.000 0.419 41 F N 4.951 124.942 119.950 0.068 0.000 2.426 41 F HA 0.665 5.192 4.527 -0.000 0.000 0.348 41 F C -0.339 175.480 175.800 0.033 0.000 1.124 41 F CA -0.633 57.408 58.000 0.068 0.000 1.008 41 F CB 1.954 41.022 39.000 0.112 0.000 1.139 41 F HN 0.169 nan 8.300 nan 0.000 0.452 42 V N 2.464 122.489 119.914 0.185 0.000 2.577 42 V HA 0.902 5.022 4.120 -0.000 0.000 0.303 42 V C -0.488 175.665 176.094 0.098 0.000 1.042 42 V CA -0.971 61.393 62.300 0.106 0.000 0.872 42 V CB 1.348 33.196 31.823 0.041 0.000 0.998 42 V HN 0.871 nan 8.190 nan 0.000 0.423 43 A N 2.660 125.530 122.820 0.083 0.000 2.435 43 A HA 0.754 5.073 4.320 -0.000 0.000 0.304 43 A C -0.459 177.155 177.584 0.050 0.000 1.064 43 A CA -0.657 51.418 52.037 0.064 0.000 0.727 43 A CB 1.560 20.599 19.000 0.066 0.000 1.284 43 A HN 0.891 nan 8.150 nan 0.000 0.415 44 E N 1.909 122.134 120.200 0.042 0.000 1.932 44 E HA 0.196 4.546 4.350 -0.000 0.000 0.275 44 E C -0.862 175.765 176.600 0.045 0.000 1.159 44 E CA -0.155 56.267 56.400 0.036 0.000 0.905 44 E CB 0.140 29.858 29.700 0.030 0.000 1.059 44 E HN 0.496 nan 8.360 nan 0.000 0.400 45 N N 5.488 124.215 118.700 0.045 0.000 2.397 45 N HA 0.237 4.977 4.740 -0.000 0.000 0.291 45 N C -2.334 173.196 175.510 0.035 0.000 1.065 45 N CA -2.012 51.068 53.050 0.051 0.000 0.884 45 N CB 2.018 40.548 38.487 0.072 0.000 1.551 45 N HN 0.185 nan 8.380 nan 0.000 0.487 46 P HA 0.006 nan 4.420 nan 0.000 0.220 46 P C 0.493 177.797 177.300 0.006 0.000 1.154 46 P CA 0.324 63.431 63.100 0.013 0.000 0.830 46 P CB 0.271 31.975 31.700 0.007 0.000 0.803 47 S N 0.712 116.412 115.700 0.000 0.000 2.560 47 S HA 0.022 4.492 4.470 -0.000 0.000 0.284 47 S C 1.485 176.086 174.600 0.001 0.000 1.327 47 S CA -0.398 57.793 58.200 -0.015 0.000 1.055 47 S CB 0.303 63.472 63.200 -0.051 0.000 0.868 47 S HN 0.132 nan 8.310 nan 0.000 0.506 48 R N 1.891 122.389 120.500 -0.004 0.000 2.280 48 R HA 0.128 4.468 4.340 -0.000 0.000 0.195 48 R C 1.413 177.722 176.300 0.015 0.000 0.935 48 R CA 0.848 56.954 56.100 0.010 0.000 1.033 48 R CB -0.247 30.056 30.300 0.006 0.000 0.964 48 R HN 0.624 nan 8.270 nan 0.000 0.489 49 S N 0.259 115.956 115.700 -0.005 0.000 2.554 49 S HA 0.272 4.742 4.470 -0.000 0.000 0.227 49 S C 0.682 175.282 174.600 0.000 0.000 1.050 49 S CA -0.613 57.588 58.200 0.001 0.000 0.927 49 S CB 0.190 63.379 63.200 -0.017 0.000 0.859 49 S HN 0.067 nan 8.310 nan 0.000 0.494 50 L N 2.349 123.534 121.223 -0.063 0.000 2.265 50 L HA 0.512 4.852 4.340 -0.000 0.000 0.288 50 L C -0.439 176.520 176.870 0.149 0.000 1.058 50 L CA -0.277 54.493 54.840 -0.116 0.000 0.809 50 L CB 1.166 42.895 42.059 -0.550 0.000 1.179 50 L HN 0.210 nan 8.230 nan 0.000 0.429 51 Q N 2.237 122.261 119.800 0.372 0.000 2.316 51 Q HA 0.271 4.611 4.340 -0.000 0.000 0.264 51 Q C 0.025 176.301 176.000 0.459 0.000 0.987 51 Q CA -0.479 55.529 55.803 0.343 0.000 0.852 51 Q CB 2.455 31.340 28.738 0.245 0.000 1.287 51 Q HN 0.396 nan 8.270 nan 0.000 0.448 52 K N 1.572 122.156 120.400 0.306 0.000 2.393 52 K HA 0.250 4.570 4.320 -0.000 0.000 0.193 52 K C -0.099 176.526 176.600 0.041 0.000 1.026 52 K CA 0.476 56.843 56.287 0.133 0.000 1.064 52 K CB 0.568 33.078 32.500 0.018 0.000 0.833 52 K HN 0.476 nan 8.250 nan 0.000 0.521 53 I N -0.011 120.631 120.570 0.120 0.000 2.545 53 I HA 0.211 4.380 4.170 -0.000 0.000 0.292 53 I C -0.501 175.688 176.117 0.120 0.000 1.040 53 I CA -0.688 60.650 61.300 0.064 0.000 1.068 53 I CB 2.139 40.175 38.000 0.061 0.000 1.251 53 I HN -0.160 nan 8.210 nan 0.000 0.424 54 S N 3.797 119.478 115.700 -0.032 0.000 2.625 54 S HA 0.331 4.801 4.470 -0.000 0.000 0.271 54 S C -1.345 172.723 174.600 -0.888 0.000 1.161 54 S CA -0.674 57.302 58.200 -0.374 0.000 0.820 54 S CB 1.920 65.011 63.200 -0.182 0.000 1.137 54 S HN 0.679 nan 8.310 nan 0.000 0.470 55 E N 1.366 120.838 120.200 -1.213 0.000 2.331 55 E HA 0.409 4.759 4.350 -0.000 0.000 0.272 55 E C 0.060 176.485 176.600 -0.293 0.000 1.036 55 E CA -0.284 55.599 56.400 -0.862 0.000 0.864 55 E CB 0.709 30.002 29.700 -0.678 0.000 1.035 55 E HN 0.623 nan 8.360 nan 0.000 0.408 56 L N 3.414 124.592 121.223 -0.074 0.000 2.515 56 L HA 0.286 4.626 4.340 -0.000 0.000 0.202 56 L C -0.117 176.879 176.870 0.209 0.000 1.056 56 L CA -0.019 54.862 54.840 0.068 0.000 0.847 56 L CB 0.492 42.648 42.059 0.161 0.000 1.131 56 L HN 0.588 nan 8.230 nan 0.000 0.484 57 Y N -0.863 119.454 120.300 0.029 0.000 2.764 57 Y HA 0.125 4.675 4.550 -0.000 0.000 0.331 57 Y C 0.351 176.290 175.900 0.065 0.000 1.280 57 Y CA -1.138 56.991 58.100 0.048 0.000 1.065 57 Y CB 0.715 39.217 38.460 0.070 0.000 1.319 57 Y HN -0.073 nan 8.280 nan 0.000 0.453 58 D N 0.296 120.601 120.400 -0.158 0.000 2.268 58 D HA -0.224 4.415 4.640 -0.000 0.000 0.189 58 D C 1.135 177.470 176.300 0.058 0.000 1.010 58 D CA 1.995 55.959 54.000 -0.059 0.000 0.862 58 D CB 0.146 40.927 40.800 -0.032 0.000 0.943 58 D HN 0.367 nan 8.370 nan 0.000 0.451 59 R N -0.531 120.025 120.500 0.094 0.000 2.508 59 R HA 0.247 4.587 4.340 -0.000 0.000 0.300 59 R C -0.382 176.010 176.300 0.153 0.000 0.970 59 R CA -0.027 56.107 56.100 0.057 0.000 1.102 59 R CB 1.317 31.532 30.300 -0.143 0.000 1.246 59 R HN 0.054 nan 8.270 nan 0.000 0.539 60 V N 0.335 120.379 119.914 0.216 0.000 2.459 60 V HA 0.674 4.794 4.120 -0.000 0.000 0.295 60 V C 0.478 176.731 176.094 0.265 0.000 1.029 60 V CA -0.908 61.544 62.300 0.255 0.000 0.874 60 V CB 1.840 33.815 31.823 0.253 0.000 0.985 60 V HN 0.237 nan 8.190 nan 0.000 0.438 61 G N 2.317 111.319 108.800 0.337 0.000 2.511 61 G HA2 0.750 4.710 3.960 -0.000 0.000 0.318 61 G HA3 0.750 4.710 3.960 -0.000 0.000 0.318 61 G C -1.791 173.252 174.900 0.237 0.000 1.210 61 G CA -0.550 44.715 45.100 0.275 0.000 0.969 61 G HN 0.531 nan 8.290 nan 0.000 0.484 62 F N 0.508 120.338 119.950 -0.200 0.000 2.565 62 F HA 0.749 5.276 4.527 -0.000 0.000 0.313 62 F C -0.274 175.306 175.800 -0.367 0.000 1.091 62 F CA -0.717 57.184 58.000 -0.165 0.000 0.915 62 F CB 2.256 41.200 39.000 -0.093 0.000 1.208 62 F HN 0.759 nan 8.300 nan 0.000 0.453 63 A N 3.906 126.209 122.820 -0.863 0.000 2.488 63 A HA 0.952 5.272 4.320 -0.000 0.000 0.298 63 A C -1.780 175.281 177.584 -0.871 0.000 1.044 63 A CA -0.098 51.575 52.037 -0.606 0.000 0.693 63 A CB 1.276 20.193 19.000 -0.138 0.000 1.272 63 A HN 1.555 nan 8.150 nan 0.000 0.402 64 A N 0.451 122.838 122.820 -0.723 0.000 2.566 64 A HA 1.022 5.342 4.320 -0.000 0.000 0.292 64 A C -0.489 176.683 177.584 -0.686 0.000 1.112 64 A CA -0.085 51.485 52.037 -0.779 0.000 0.707 64 A CB 1.508 19.936 19.000 -0.953 0.000 1.302 64 A HN 2.593 nan 8.150 nan 0.000 0.409 65 A N -0.268 122.290 122.820 -0.437 0.000 2.422 65 A HA 0.988 5.308 4.320 -0.000 0.000 0.302 65 A C 0.231 177.847 177.584 0.054 0.000 1.041 65 A CA 0.314 52.250 52.037 -0.169 0.000 0.708 65 A CB 1.150 20.108 19.000 -0.070 0.000 1.257 65 A HN 2.859 nan 8.150 nan 0.000 0.414 66 G N 0.710 109.647 108.800 0.229 0.000 2.236 66 G HA2 0.167 4.127 3.960 -0.000 0.000 0.231 66 G HA3 0.167 4.127 3.960 -0.000 0.000 0.231 66 G C -0.595 174.509 174.900 0.341 0.000 1.334 66 G CA -0.312 44.949 45.100 0.270 0.000 1.137 66 G HN 0.887 nan 8.290 nan 0.000 0.482 67 K N 0.576 121.082 120.400 0.177 0.000 2.349 67 K HA 0.458 4.778 4.320 -0.000 0.000 0.289 67 K C 1.236 177.673 176.600 -0.272 0.000 1.064 67 K CA -0.283 56.008 56.287 0.007 0.000 0.947 67 K CB 0.187 32.645 32.500 -0.069 0.000 1.007 67 K HN 0.420 nan 8.250 nan 0.000 0.478 68 F N 4.973 124.630 119.950 -0.489 0.000 2.043 68 F HA -0.371 4.156 4.527 -0.000 0.000 0.297 68 F C 1.765 177.050 175.800 -0.859 0.000 1.118 68 F CA 2.704 60.107 58.000 -0.996 0.000 1.202 68 F CB -0.411 38.333 39.000 -0.426 0.000 0.965 68 F HN 0.853 nan 8.300 nan 0.000 0.482 69 N N -0.607 117.872 118.700 -0.368 0.000 2.334 69 N HA -0.212 4.528 4.740 -0.000 0.000 0.187 69 N C 1.359 176.587 175.510 -0.469 0.000 1.016 69 N CA 1.860 54.703 53.050 -0.345 0.000 0.879 69 N CB -0.496 37.909 38.487 -0.137 0.000 0.965 69 N HN 0.592 nan 8.380 nan 0.000 0.438 70 E N -0.692 119.163 120.200 -0.575 0.000 2.127 70 E HA -0.023 4.327 4.350 -0.000 0.000 0.191 70 E C 1.138 177.549 176.600 -0.315 0.000 0.964 70 E CA 0.732 56.744 56.400 -0.647 0.000 0.832 70 E CB -0.143 29.000 29.700 -0.929 0.000 0.790 70 E HN 0.656 nan 8.360 nan 0.000 0.465 71 F N 0.536 120.368 119.950 -0.196 0.000 2.710 71 F HA 0.198 4.725 4.527 -0.000 0.000 0.298 71 F C 1.392 177.103 175.800 -0.147 0.000 1.137 71 F CA 0.426 58.391 58.000 -0.059 0.000 1.444 71 F CB -0.290 38.723 39.000 0.021 0.000 1.111 71 F HN -0.151 nan 8.300 nan 0.000 0.580 72 D N 0.337 120.464 120.400 -0.455 0.000 2.213 72 D HA -0.140 4.500 4.640 -0.000 0.000 0.205 72 D C 2.049 178.202 176.300 -0.244 0.000 0.961 72 D CA 0.807 54.536 54.000 -0.452 0.000 0.853 72 D CB -0.318 39.865 40.800 -1.030 0.000 0.967 72 D HN 0.187 nan 8.370 nan 0.000 0.496 73 N N -0.092 118.492 118.700 -0.193 0.000 2.223 73 N HA -0.117 4.623 4.740 -0.000 0.000 0.185 73 N C 1.397 176.935 175.510 0.048 0.000 1.016 73 N CA 0.548 53.571 53.050 -0.045 0.000 0.863 73 N CB 0.061 38.561 38.487 0.021 0.000 0.983 73 N HN 0.183 nan 8.380 nan 0.000 0.429 74 L N 1.267 122.544 121.223 0.090 0.000 2.209 74 L HA 0.078 4.418 4.340 -0.000 0.000 0.207 74 L C 2.468 179.368 176.870 0.050 0.000 1.094 74 L CA 0.917 55.859 54.840 0.171 0.000 0.790 74 L CB -0.900 41.273 42.059 0.189 0.000 0.932 74 L HN 0.112 nan 8.230 nan 0.000 0.447 75 R N -0.408 119.940 120.500 -0.254 0.000 2.092 75 R HA -0.114 4.226 4.340 -0.000 0.000 0.231 75 R C 2.321 178.458 176.300 -0.272 0.000 1.119 75 R CA 1.119 56.827 56.100 -0.654 0.000 0.970 75 R CB 0.060 29.907 30.300 -0.755 0.000 0.864 75 R HN 0.286 nan 8.270 nan 0.000 0.440 76 R N -0.872 119.545 120.500 -0.138 0.000 2.062 76 R HA -0.017 4.323 4.340 -0.000 0.000 0.229 76 R C 2.365 178.660 176.300 -0.009 0.000 1.128 76 R CA 1.228 57.288 56.100 -0.066 0.000 0.960 76 R CB -0.478 29.793 30.300 -0.047 0.000 0.855 76 R HN 0.311 nan 8.270 nan 0.000 0.432 77 G N 0.183 109.001 108.800 0.030 0.000 2.470 77 G HA2 -0.195 3.765 3.960 -0.000 0.000 0.220 77 G HA3 -0.195 3.765 3.960 -0.000 0.000 0.220 77 G C 1.380 176.313 174.900 0.054 0.000 1.121 77 G CA 0.816 45.950 45.100 0.057 0.000 0.766 77 G HN 0.453 nan 8.290 nan 0.000 0.553 78 G N 0.802 109.629 108.800 0.045 0.000 2.408 78 G HA2 -0.045 3.915 3.960 -0.000 0.000 0.215 78 G HA3 -0.045 3.915 3.960 -0.000 0.000 0.215 78 G C 1.702 176.641 174.900 0.064 0.000 1.156 78 G CA 0.471 45.566 45.100 -0.009 0.000 0.793 78 G HN 0.427 nan 8.290 nan 0.000 0.535 79 I N 0.179 120.771 120.570 0.038 0.000 2.353 79 I HA -0.128 4.042 4.170 -0.000 0.000 0.248 79 I C 2.779 178.937 176.117 0.069 0.000 1.119 79 I CA 1.122 62.455 61.300 0.056 0.000 1.417 79 I CB -0.011 37.993 38.000 0.006 0.000 1.078 79 I HN 0.173 nan 8.210 nan 0.000 0.421 80 Q N 0.936 120.770 119.800 0.058 0.000 2.084 80 Q HA -0.247 4.093 4.340 -0.000 0.000 0.202 80 Q C 2.057 178.101 176.000 0.074 0.000 0.978 80 Q CA 1.965 57.800 55.803 0.054 0.000 0.844 80 Q CB -0.490 28.278 28.738 0.050 0.000 0.898 80 Q HN 0.468 nan 8.270 nan 0.000 0.426 81 F N 0.243 120.159 119.950 -0.057 0.000 2.075 81 F HA -0.093 4.434 4.527 -0.000 0.000 0.297 81 F C 1.983 177.728 175.800 -0.092 0.000 1.113 81 F CA 1.740 59.692 58.000 -0.080 0.000 1.218 81 F CB -0.771 38.146 39.000 -0.138 0.000 0.984 81 F HN 0.150 nan 8.300 nan 0.000 0.472 82 A N -0.020 122.805 122.820 0.008 0.000 1.908 82 A HA -0.223 4.097 4.320 -0.000 0.000 0.218 82 A C 1.969 179.396 177.584 -0.261 0.000 1.181 82 A CA 2.134 54.040 52.037 -0.218 0.000 0.627 82 A CB -1.073 17.882 19.000 -0.075 0.000 0.818 82 A HN 0.478 nan 8.150 nan 0.000 0.445 83 D N -0.940 119.466 120.400 0.010 0.000 2.178 83 D HA -0.061 4.579 4.640 -0.000 0.000 0.202 83 D C 1.995 178.318 176.300 0.038 0.000 0.974 83 D CA 1.667 55.743 54.000 0.127 0.000 0.841 83 D CB -0.478 40.392 40.800 0.116 0.000 0.953 83 D HN 0.400 nan 8.370 nan 0.000 0.478 84 T N 0.958 115.476 114.554 -0.062 0.000 2.737 84 T HA -0.074 4.276 4.350 -0.000 0.000 0.265 84 T C 1.938 176.587 174.700 -0.085 0.000 1.038 84 T CA 0.680 62.746 62.100 -0.058 0.000 1.144 84 T CB 0.189 68.997 68.868 -0.100 0.000 0.866 84 T HN 0.022 nan 8.240 nan 0.000 0.434 85 R N 0.859 121.192 120.500 -0.279 0.000 2.081 85 R HA 0.026 4.366 4.340 -0.000 0.000 0.235 85 R C 2.792 179.080 176.300 -0.019 0.000 1.131 85 R CA 1.421 57.397 56.100 -0.205 0.000 0.960 85 R CB -1.307 28.691 30.300 -0.503 0.000 0.856 85 R HN 0.486 nan 8.270 nan 0.000 0.436 86 G N -0.555 108.192 108.800 -0.087 0.000 2.448 86 G HA2 -0.291 3.669 3.960 -0.000 0.000 0.219 86 G HA3 -0.291 3.669 3.960 -0.000 0.000 0.219 86 G C 1.330 176.339 174.900 0.183 0.000 1.127 86 G CA 0.375 45.518 45.100 0.071 0.000 0.766 86 G HN 0.349 nan 8.290 nan 0.000 0.552 87 Y N 1.448 121.758 120.300 0.018 0.000 2.365 87 Y HA 0.360 4.910 4.550 -0.000 0.000 0.293 87 Y C 2.704 178.565 175.900 -0.065 0.000 1.119 87 Y CA 0.652 58.750 58.100 -0.003 0.000 1.203 87 Y CB -0.059 38.394 38.460 -0.013 0.000 1.026 87 Y HN 0.195 nan 8.280 nan 0.000 0.549 88 A N -1.396 121.349 122.820 -0.124 0.000 2.067 88 A HA 0.048 4.368 4.320 -0.000 0.000 0.217 88 A C 0.664 177.867 177.584 -0.634 0.000 1.156 88 A CA 1.144 52.942 52.037 -0.399 0.000 0.683 88 A CB -0.478 18.290 19.000 -0.387 0.000 0.808 88 A HN 0.548 nan 8.150 nan 0.000 0.455 89 Y N -1.910 118.317 120.300 -0.122 0.000 2.560 89 Y HA 0.516 5.066 4.550 -0.000 0.000 0.101 89 Y C 0.021 175.877 175.900 -0.074 0.000 0.908 89 Y CA -0.353 57.689 58.100 -0.096 0.000 1.810 89 Y CB 0.268 38.679 38.460 -0.082 0.000 1.135 89 Y HN 0.157 nan 8.280 nan 0.000 0.244 90 D N -1.502 119.002 120.400 0.172 0.000 2.596 90 D HA 0.362 5.002 4.640 -0.000 0.000 0.234 90 D C 0.251 176.636 176.300 0.141 0.000 1.181 90 D CA -0.528 53.538 54.000 0.111 0.000 0.856 90 D CB 1.616 42.462 40.800 0.077 0.000 1.498 90 D HN 0.186 nan 8.370 nan 0.000 0.446 91 R N 0.493 121.112 120.500 0.198 0.000 2.091 91 R HA -0.046 4.294 4.340 -0.000 0.000 0.238 91 R C 1.652 178.136 176.300 0.306 0.000 1.136 91 R CA 1.022 57.334 56.100 0.353 0.000 0.959 91 R CB -0.048 30.455 30.300 0.339 0.000 0.856 91 R HN 0.301 nan 8.270 nan 0.000 0.437 92 R N 0.630 121.236 120.500 0.177 0.000 2.285 92 R HA -0.055 4.285 4.340 -0.000 0.000 0.213 92 R C 0.825 177.169 176.300 0.073 0.000 1.068 92 R CA 0.731 56.894 56.100 0.104 0.000 1.004 92 R CB 0.036 30.300 30.300 -0.060 0.000 0.873 92 R HN 0.333 nan 8.270 nan 0.000 0.467 93 D N 0.273 120.705 120.400 0.053 0.000 2.340 93 D HA 0.005 4.645 4.640 -0.000 0.000 0.220 93 D C 0.075 176.342 176.300 -0.056 0.000 1.039 93 D CA 0.467 54.454 54.000 -0.020 0.000 0.866 93 D CB 0.534 41.303 40.800 -0.051 0.000 0.913 93 D HN -0.055 nan 8.370 nan 0.000 0.523 94 V N 1.486 121.380 119.914 -0.033 0.000 2.465 94 V HA 0.285 4.405 4.120 -0.000 0.000 0.279 94 V C 0.640 176.746 176.094 0.021 0.000 1.045 94 V CA -0.218 62.010 62.300 -0.119 0.000 0.938 94 V CB 1.580 33.134 31.823 -0.448 0.000 0.986 94 V HN 0.131 nan 8.190 nan 0.000 0.467 95 T N 0.987 115.554 114.554 0.022 0.000 2.906 95 T HA 0.546 4.896 4.350 -0.000 0.000 0.295 95 T C 1.104 175.846 174.700 0.070 0.000 1.075 95 T CA 0.036 62.182 62.100 0.077 0.000 1.005 95 T CB 1.831 70.739 68.868 0.066 0.000 1.136 95 T HN 0.664 nan 8.240 nan 0.000 0.498 96 G N 0.486 109.360 108.800 0.124 0.000 2.422 96 G HA2 -0.184 3.776 3.960 -0.000 0.000 0.218 96 G HA3 -0.184 3.776 3.960 -0.000 0.000 0.218 96 G C 1.404 176.253 174.900 -0.084 0.000 1.146 96 G CA 0.818 46.001 45.100 0.139 0.000 0.769 96 G HN 0.893 nan 8.290 nan 0.000 0.547 97 R N 0.230 120.626 120.500 -0.174 0.000 2.096 97 R HA -0.093 4.247 4.340 -0.000 0.000 0.235 97 R C 2.568 178.693 176.300 -0.292 0.000 1.127 97 R CA 1.696 57.516 56.100 -0.466 0.000 0.968 97 R CB -0.312 29.845 30.300 -0.239 0.000 0.861 97 R HN 0.456 nan 8.270 nan 0.000 0.440 98 Q N 0.220 119.939 119.800 -0.135 0.000 2.084 98 Q HA -0.152 4.188 4.340 -0.000 0.000 0.202 98 Q C 2.279 178.167 176.000 -0.186 0.000 0.978 98 Q CA 1.564 57.316 55.803 -0.085 0.000 0.844 98 Q CB -0.075 28.704 28.738 0.069 0.000 0.898 98 Q HN 0.337 nan 8.270 nan 0.000 0.426 99 L N 0.153 121.283 121.223 -0.154 0.000 2.056 99 L HA -0.172 4.168 4.340 -0.000 0.000 0.207 99 L C 2.462 179.169 176.870 -0.271 0.000 1.078 99 L CA 1.194 55.869 54.840 -0.274 0.000 0.749 99 L CB -0.507 41.508 42.059 -0.075 0.000 0.901 99 L HN 0.195 nan 8.230 nan 0.000 0.433 100 A N -0.347 122.370 122.820 -0.172 0.000 1.902 100 A HA -0.231 4.089 4.320 -0.000 0.000 0.217 100 A C 2.164 179.663 177.584 -0.141 0.000 1.181 100 A CA 1.908 53.881 52.037 -0.107 0.000 0.623 100 A CB -0.620 18.134 19.000 -0.409 0.000 0.818 100 A HN 0.425 nan 8.150 nan 0.000 0.443 101 N N -0.063 118.495 118.700 -0.237 0.000 2.120 101 N HA -0.125 4.615 4.740 -0.000 0.000 0.188 101 N C 1.773 177.143 175.510 -0.232 0.000 1.024 101 N CA 1.539 54.467 53.050 -0.204 0.000 0.852 101 N CB -0.437 37.933 38.487 -0.195 0.000 1.003 101 N HN 0.230 nan 8.380 nan 0.000 0.424 102 V N 0.319 119.996 119.914 -0.395 0.000 2.427 102 V HA -0.206 3.914 4.120 -0.000 0.000 0.248 102 V C 1.606 177.502 176.094 -0.330 0.000 1.051 102 V CA 1.445 63.426 62.300 -0.530 0.000 1.048 102 V CB -0.527 30.624 31.823 -1.119 0.000 0.666 102 V HN 0.227 nan 8.190 nan 0.000 0.456 103 Y N 0.803 120.987 120.300 -0.194 0.000 2.181 103 Y HA -0.073 4.477 4.550 -0.000 0.000 0.288 103 Y C 2.560 178.410 175.900 -0.085 0.000 1.146 103 Y CA 1.185 59.229 58.100 -0.095 0.000 1.164 103 Y CB -1.261 37.189 38.460 -0.016 0.000 0.982 103 Y HN 0.314 nan 8.280 nan 0.000 0.515 104 A N -0.368 122.484 122.820 0.054 0.000 1.902 104 A HA -0.269 4.051 4.320 -0.000 0.000 0.217 104 A C 2.246 179.809 177.584 -0.034 0.000 1.181 104 A CA 1.832 53.864 52.037 -0.009 0.000 0.623 104 A CB -0.795 18.179 19.000 -0.043 0.000 0.818 104 A HN 0.530 nan 8.150 nan 0.000 0.443 105 Q N -0.771 118.993 119.800 -0.060 0.000 2.084 105 Q HA -0.154 4.186 4.340 -0.000 0.000 0.202 105 Q C 2.039 178.012 176.000 -0.046 0.000 0.978 105 Q CA 2.101 57.866 55.803 -0.064 0.000 0.844 105 Q CB -0.217 28.462 28.738 -0.097 0.000 0.898 105 Q HN 0.657 nan 8.270 nan 0.000 0.426 106 T N 1.355 115.883 114.554 -0.043 0.000 2.777 106 T HA -0.108 4.242 4.350 -0.000 0.000 0.266 106 T C 1.720 176.396 174.700 -0.039 0.000 1.040 106 T CA 0.717 62.796 62.100 -0.035 0.000 1.141 106 T CB -0.094 68.772 68.868 -0.004 0.000 0.868 106 T HN 0.139 nan 8.240 nan 0.000 0.444 107 L N 1.388 122.608 121.223 -0.004 0.000 2.046 107 L HA 0.064 4.404 4.340 -0.000 0.000 0.208 107 L C 2.897 179.787 176.870 0.033 0.000 1.077 107 L CA 1.881 56.721 54.840 -0.000 0.000 0.747 107 L CB -1.842 40.228 42.059 0.019 0.000 0.896 107 L HN 0.390 nan 8.230 nan 0.000 0.432 108 G N -1.594 107.213 108.800 0.011 0.000 2.418 108 G HA2 -0.242 3.718 3.960 -0.000 0.000 0.217 108 G HA3 -0.242 3.718 3.960 -0.000 0.000 0.217 108 G C 1.582 176.541 174.900 0.099 0.000 1.158 108 G CA 1.243 46.374 45.100 0.052 0.000 0.771 108 G HN 0.364 nan 8.290 nan 0.000 0.545 109 T N 1.262 115.834 114.554 0.031 0.000 2.746 109 T HA -0.022 4.328 4.350 -0.000 0.000 0.267 109 T C 2.379 177.083 174.700 0.007 0.000 1.039 109 T CA 0.871 62.979 62.100 0.014 0.000 1.142 109 T CB -0.131 68.727 68.868 -0.017 0.000 0.866 109 T HN 0.228 nan 8.240 nan 0.000 0.444 110 I N 0.237 120.792 120.570 -0.025 0.000 2.252 110 I HA -0.116 4.054 4.170 -0.000 0.000 0.245 110 I C 2.125 178.256 176.117 0.023 0.000 1.102 110 I CA 1.237 62.490 61.300 -0.079 0.000 1.385 110 I CB -0.340 37.493 38.000 -0.278 0.000 1.064 110 I HN 0.163 nan 8.210 nan 0.000 0.414 111 F N 1.494 121.419 119.950 -0.040 0.000 2.134 111 F HA -0.238 4.288 4.527 -0.000 0.000 0.299 111 F C 2.420 178.232 175.800 0.021 0.000 1.097 111 F CA 2.022 60.037 58.000 0.025 0.000 1.264 111 F CB -0.353 38.675 39.000 0.047 0.000 1.001 111 F HN -0.074 nan 8.300 nan 0.000 0.479 112 T N -0.836 113.747 114.554 0.048 0.000 2.901 112 T HA -0.078 4.272 4.350 -0.000 0.000 0.252 112 T C 1.810 176.473 174.700 -0.063 0.000 1.035 112 T CA 1.002 63.071 62.100 -0.052 0.000 1.142 112 T CB -0.213 68.689 68.868 0.056 0.000 0.869 112 T HN 0.285 nan 8.240 nan 0.000 0.442 113 E N 0.824 121.008 120.200 -0.026 0.000 2.072 113 E HA -0.047 4.303 4.350 -0.000 0.000 0.191 113 E C 0.775 177.352 176.600 -0.038 0.000 0.985 113 E CA 0.780 57.162 56.400 -0.029 0.000 0.801 113 E CB 0.197 29.885 29.700 -0.020 0.000 0.750 113 E HN 0.523 nan 8.360 nan 0.000 0.452 114 Q N -1.173 118.601 119.800 -0.043 0.000 2.249 114 Q HA 0.328 4.668 4.340 -0.000 0.000 0.226 114 Q C 0.784 176.761 176.000 -0.037 0.000 0.983 114 Q CA -0.126 55.659 55.803 -0.031 0.000 0.930 114 Q CB 1.395 30.122 28.738 -0.020 0.000 1.193 114 Q HN 0.164 nan 8.270 nan 0.000 0.508 115 A N 1.543 124.354 122.820 -0.015 0.000 1.877 115 A HA -0.119 4.201 4.320 -0.000 0.000 0.216 115 A C 0.698 178.271 177.584 -0.017 0.000 1.186 115 A CA 1.443 53.470 52.037 -0.018 0.000 0.620 115 A CB 0.061 19.061 19.000 -0.001 0.000 0.822 115 A HN 0.512 nan 8.150 nan 0.000 0.443 116 K N 0.271 120.685 120.400 0.023 0.000 2.292 116 K HA 0.419 4.739 4.320 -0.000 0.000 0.257 116 K C -3.005 173.665 176.600 0.116 0.000 0.940 116 K CA -2.417 53.900 56.287 0.050 0.000 0.811 116 K CB 1.804 34.346 32.500 0.069 0.000 1.120 116 K HN 0.088 nan 8.250 nan 0.000 0.428 117 P HA 0.080 nan 4.420 nan 0.000 0.276 117 P C -0.991 176.539 177.300 0.384 0.000 1.244 117 P CA -0.334 62.923 63.100 0.262 0.000 0.801 117 P CB 0.417 32.322 31.700 0.341 0.000 1.006 118 Y N 0.464 120.867 120.300 0.172 0.000 2.359 118 Y HA 0.082 4.632 4.550 -0.000 0.000 0.334 118 Y C 1.315 177.291 175.900 0.127 0.000 1.058 118 Y CA -0.314 57.863 58.100 0.128 0.000 1.244 118 Y CB 0.028 38.564 38.460 0.125 0.000 1.187 118 Y HN 0.376 nan 8.280 nan 0.000 0.510 119 E N 3.377 123.669 120.200 0.153 0.000 2.346 119 E HA 0.269 4.618 4.350 -0.000 0.000 0.317 119 E C -0.574 176.101 176.600 0.124 0.000 1.404 119 E CA -0.258 56.194 56.400 0.086 0.000 1.534 119 E CB -0.096 29.621 29.700 0.028 0.000 1.309 119 E HN 0.389 nan 8.360 nan 0.000 0.499 120 V N -2.128 117.900 119.914 0.191 0.000 3.130 120 V HA 0.600 4.720 4.120 -0.000 0.000 0.310 120 V C -0.724 175.462 176.094 0.153 0.000 1.158 120 V CA -1.047 61.371 62.300 0.196 0.000 1.029 120 V CB 2.469 34.444 31.823 0.255 0.000 1.057 120 V HN 0.205 nan 8.190 nan 0.000 0.436 121 E N 1.333 121.574 120.200 0.067 0.000 2.274 121 E HA 0.622 4.972 4.350 -0.000 0.000 0.269 121 E C -2.147 174.390 176.600 -0.106 0.000 0.891 121 E CA -0.657 55.751 56.400 0.013 0.000 0.784 121 E CB 2.021 31.736 29.700 0.026 0.000 1.225 121 E HN 0.698 nan 8.360 nan 0.000 0.412 122 L N 2.789 123.928 121.223 -0.139 0.000 2.334 122 L HA 0.541 4.881 4.340 -0.000 0.000 0.273 122 L C -0.758 175.985 176.870 -0.212 0.000 1.013 122 L CA -0.823 53.840 54.840 -0.294 0.000 0.816 122 L CB 1.693 43.549 42.059 -0.338 0.000 1.278 122 L HN 0.662 nan 8.230 nan 0.000 0.431 123 C N 3.119 122.242 119.300 -0.295 0.000 2.364 123 C HA 0.815 5.275 4.460 -0.000 0.000 0.324 123 C C -0.712 174.281 174.990 0.005 0.000 1.234 123 C CA -0.509 58.466 59.018 -0.072 0.000 1.417 123 C CB 0.689 28.444 27.740 0.026 0.000 2.101 123 C HN 0.518 nan 8.230 nan 0.000 0.466 124 V N 5.935 125.963 119.914 0.190 0.000 2.417 124 V HA 0.812 4.932 4.120 -0.000 0.000 0.291 124 V C 0.503 176.821 176.094 0.375 0.000 1.024 124 V CA -0.013 62.481 62.300 0.324 0.000 0.861 124 V CB 1.342 33.390 31.823 0.375 0.000 0.985 124 V HN 1.131 nan 8.190 nan 0.000 0.436 125 A N 4.251 127.312 122.820 0.402 0.000 2.374 125 A HA 0.900 5.220 4.320 -0.000 0.000 0.317 125 A C -0.673 177.092 177.584 0.303 0.000 1.094 125 A CA -0.612 51.614 52.037 0.316 0.000 0.765 125 A CB 1.728 20.910 19.000 0.304 0.000 1.268 125 A HN 0.794 nan 8.150 nan 0.000 0.438 126 E N 0.797 121.120 120.200 0.205 0.000 2.292 126 E HA 0.573 4.923 4.350 -0.000 0.000 0.272 126 E C -1.176 175.483 176.600 0.099 0.000 0.881 126 E CA -0.669 55.835 56.400 0.174 0.000 0.754 126 E CB 2.097 31.914 29.700 0.195 0.000 1.201 126 E HN 0.775 nan 8.360 nan 0.000 0.425 127 V N 0.269 120.227 119.914 0.073 0.000 3.096 127 V HA 0.915 5.035 4.120 -0.000 0.000 0.319 127 V C 0.221 176.313 176.094 -0.004 0.000 1.103 127 V CA -0.687 61.630 62.300 0.027 0.000 1.016 127 V CB 1.213 33.050 31.823 0.023 0.000 1.090 127 V HN 0.801 nan 8.190 nan 0.000 0.449 128 A N 0.585 123.408 122.820 0.006 0.000 2.366 128 A HA 0.419 4.738 4.320 -0.000 0.000 0.249 128 A C 0.374 177.965 177.584 0.012 0.000 1.084 128 A CA -0.330 51.729 52.037 0.036 0.000 0.794 128 A CB -0.363 18.666 19.000 0.049 0.000 1.034 128 A HN 1.002 nan 8.150 nan 0.000 0.491 129 H N -0.682 118.439 119.070 0.086 0.000 2.671 129 H HA 0.056 4.612 4.556 -0.000 0.000 0.372 129 H C -0.517 174.892 175.328 0.136 0.000 1.227 129 H CA 0.503 56.622 56.048 0.117 0.000 1.426 129 H CB 0.338 30.164 29.762 0.106 0.000 1.480 129 H HN 0.668 nan 8.280 nan 0.000 0.611 130 Y N 0.477 120.863 120.300 0.144 0.000 2.805 130 Y HA 0.016 4.566 4.550 -0.000 0.000 0.331 130 Y C 1.368 177.313 175.900 0.075 0.000 1.241 130 Y CA 1.168 59.317 58.100 0.083 0.000 1.546 130 Y CB -0.139 38.363 38.460 0.070 0.000 1.248 130 Y HN 0.956 nan 8.280 nan 0.000 0.559 131 G N 3.803 112.331 108.800 -0.452 0.000 2.155 131 G HA2 -0.314 3.646 3.960 -0.000 0.000 0.257 131 G HA3 -0.314 3.646 3.960 -0.000 0.000 0.257 131 G C 0.093 174.913 174.900 -0.134 0.000 0.983 131 G CA 0.358 45.229 45.100 -0.381 0.000 0.676 131 G HN 0.671 nan 8.290 nan 0.000 0.528 132 E N -0.344 119.830 120.200 -0.043 0.000 2.212 132 E HA 0.612 4.962 4.350 -0.000 0.000 0.270 132 E C -0.357 176.243 176.600 -0.000 0.000 0.956 132 E CA -0.349 56.055 56.400 0.007 0.000 0.825 132 E CB 1.320 31.069 29.700 0.081 0.000 1.167 132 E HN 0.056 nan 8.360 nan 0.000 0.400 133 T N 3.190 117.745 114.554 0.002 0.000 2.821 133 T HA 0.374 4.724 4.350 -0.000 0.000 0.307 133 T C -1.178 173.529 174.700 0.011 0.000 1.034 133 T CA -0.458 61.640 62.100 -0.002 0.000 0.953 133 T CB 0.064 68.924 68.868 -0.013 0.000 0.968 133 T HN 0.356 nan 8.240 nan 0.000 0.462 134 K N 4.197 124.605 120.400 0.014 0.000 2.557 134 K HA 0.371 4.691 4.320 -0.000 0.000 0.257 134 K C -0.650 175.955 176.600 0.008 0.000 0.933 134 K CA -0.827 55.471 56.287 0.020 0.000 0.820 134 K CB 1.599 34.126 32.500 0.044 0.000 1.330 134 K HN 0.543 nan 8.250 nan 0.000 0.432 135 R N 2.992 123.493 120.500 0.002 0.000 2.543 135 R HA 0.176 4.516 4.340 -0.000 0.000 0.277 135 R C -2.224 174.069 176.300 -0.013 0.000 1.074 135 R CA -1.479 54.618 56.100 -0.006 0.000 1.076 135 R CB 0.159 30.454 30.300 -0.008 0.000 0.993 135 R HN 0.362 nan 8.270 nan 0.000 0.459 136 P HA -0.040 nan 4.420 nan 0.000 0.267 136 P C -0.958 176.306 177.300 -0.061 0.000 1.200 136 P CA 0.354 63.440 63.100 -0.024 0.000 0.772 136 P CB 0.576 32.262 31.700 -0.024 0.000 0.855 137 E N 1.486 121.643 120.200 -0.071 0.000 2.187 137 E HA 0.472 4.822 4.350 -0.000 0.000 0.268 137 E C -0.978 175.448 176.600 -0.290 0.000 0.896 137 E CA -0.567 55.708 56.400 -0.207 0.000 0.766 137 E CB 1.037 30.642 29.700 -0.158 0.000 1.142 137 E HN 0.285 nan 8.360 nan 0.000 0.408 138 L N 3.481 124.433 121.223 -0.451 0.000 2.356 138 L HA 0.493 4.833 4.340 -0.000 0.000 0.277 138 L C -1.256 175.309 176.870 -0.508 0.000 0.996 138 L CA -0.843 53.794 54.840 -0.338 0.000 0.822 138 L CB 0.828 42.770 42.059 -0.196 0.000 1.256 138 L HN 0.491 nan 8.230 nan 0.000 0.413 139 Y N 1.822 122.131 120.300 0.015 0.000 2.364 139 Y HA 0.542 5.092 4.550 -0.000 0.000 0.340 139 Y C -0.026 175.869 175.900 -0.008 0.000 0.975 139 Y CA -0.691 57.410 58.100 0.002 0.000 1.089 139 Y CB 1.831 40.309 38.460 0.030 0.000 1.192 139 Y HN 0.437 nan 8.280 nan 0.000 0.454 140 R N 3.718 124.280 120.500 0.103 0.000 2.295 140 R HA 0.638 4.978 4.340 -0.000 0.000 0.324 140 R C -1.792 174.525 176.300 0.029 0.000 0.968 140 R CA -0.732 55.388 56.100 0.033 0.000 0.837 140 R CB 0.533 30.824 30.300 -0.015 0.000 1.133 140 R HN 0.692 nan 8.270 nan 0.000 0.450 141 I N 3.515 124.089 120.570 0.006 0.000 2.389 141 I HA 0.195 4.365 4.170 -0.000 0.000 0.288 141 I C 0.739 176.833 176.117 -0.039 0.000 0.999 141 I CA -0.472 60.821 61.300 -0.012 0.000 1.129 141 I CB 1.897 39.909 38.000 0.019 0.000 1.288 141 I HN 0.586 nan 8.210 nan 0.000 0.444 142 T N 1.552 116.055 114.554 -0.085 0.000 2.824 142 T HA 0.260 4.610 4.350 -0.000 0.000 0.277 142 T C 1.318 175.936 174.700 -0.136 0.000 0.975 142 T CA -0.162 61.869 62.100 -0.116 0.000 0.966 142 T CB 0.450 69.167 68.868 -0.251 0.000 1.054 142 T HN 0.607 nan 8.240 nan 0.000 0.533 143 Y N 0.534 120.790 120.300 -0.073 0.000 2.207 143 Y HA -0.059 4.491 4.550 -0.000 0.000 0.287 143 Y C 1.849 177.610 175.900 -0.233 0.000 1.156 143 Y CA 1.366 59.433 58.100 -0.055 0.000 1.182 143 Y CB -1.026 37.448 38.460 0.024 0.000 0.979 143 Y HN 0.634 nan 8.280 nan 0.000 0.521 144 D N -0.530 119.279 120.400 -0.984 0.000 2.349 144 D HA 0.120 4.760 4.640 -0.000 0.000 0.224 144 D C 1.785 177.780 176.300 -0.508 0.000 1.029 144 D CA 0.772 54.087 54.000 -1.140 0.000 0.879 144 D CB -0.089 39.909 40.800 -1.337 0.000 0.906 144 D HN 0.620 nan 8.370 nan 0.000 0.528 145 G N -0.379 108.229 108.800 -0.319 0.000 2.179 145 G HA2 -0.238 3.722 3.960 -0.000 0.000 0.220 145 G HA3 -0.238 3.722 3.960 -0.000 0.000 0.220 145 G C 0.178 174.981 174.900 -0.161 0.000 0.990 145 G CA 0.069 45.067 45.100 -0.170 0.000 0.646 145 G HN 0.370 nan 8.290 nan 0.000 0.517 146 S N 0.152 115.719 115.700 -0.222 0.000 2.549 146 S HA 0.554 5.024 4.470 -0.000 0.000 0.283 146 S C 0.204 174.742 174.600 -0.103 0.000 1.320 146 S CA 0.232 58.333 58.200 -0.165 0.000 1.058 146 S CB 1.543 64.622 63.200 -0.202 0.000 0.882 146 S HN 0.773 nan 8.310 nan 0.000 0.498 147 I N 2.313 122.845 120.570 -0.064 0.000 2.436 147 I HA 0.700 4.869 4.170 -0.000 0.000 0.289 147 I C -0.709 175.409 176.117 0.002 0.000 1.010 147 I CA -0.689 60.601 61.300 -0.016 0.000 1.098 147 I CB 1.158 39.150 38.000 -0.013 0.000 1.266 147 I HN 0.670 nan 8.210 nan 0.000 0.434 148 A N 4.989 127.823 122.820 0.024 0.000 2.371 148 A HA 0.508 4.828 4.320 -0.000 0.000 0.311 148 A C -1.410 176.189 177.584 0.025 0.000 1.068 148 A CA -0.577 51.461 52.037 0.002 0.000 0.744 148 A CB 1.424 20.399 19.000 -0.042 0.000 1.239 148 A HN 0.703 nan 8.150 nan 0.000 0.435 149 D N 1.870 122.264 120.400 -0.011 0.000 2.396 149 D HA 0.311 4.951 4.640 -0.000 0.000 0.225 149 D C -0.464 175.719 176.300 -0.195 0.000 1.121 149 D CA 0.093 54.033 54.000 -0.100 0.000 0.853 149 D CB 0.648 41.419 40.800 -0.048 0.000 1.043 149 D HN 0.373 nan 8.370 nan 0.000 0.500 150 E N 4.351 124.394 120.200 -0.261 0.000 2.216 150 E HA 0.210 4.560 4.350 -0.000 0.000 0.279 150 E C -1.639 174.751 176.600 -0.351 0.000 0.997 150 E CA -1.727 54.488 56.400 -0.308 0.000 0.817 150 E CB 1.807 31.321 29.700 -0.311 0.000 1.096 150 E HN 0.409 nan 8.360 nan 0.000 0.393 151 P HA 0.071 nan 4.420 nan 0.000 0.238 151 P C 0.481 177.482 177.300 -0.497 0.000 1.183 151 P CA 0.902 63.711 63.100 -0.485 0.000 0.813 151 P CB 0.646 31.980 31.700 -0.610 0.000 0.944 152 H N -1.115 117.768 119.070 -0.312 0.000 2.326 152 H HA 0.287 4.843 4.556 -0.000 0.000 0.272 152 H C 0.396 175.658 175.328 -0.111 0.000 0.949 152 H CA -0.016 55.847 56.048 -0.308 0.000 1.175 152 H CB 0.322 29.626 29.762 -0.764 0.000 1.462 152 H HN 0.072 nan 8.280 nan 0.000 0.514 153 F N -0.932 118.952 119.950 -0.110 0.000 2.645 153 F HA 0.684 5.211 4.527 -0.000 0.000 0.310 153 F C -1.768 173.993 175.800 -0.066 0.000 1.102 153 F CA -1.439 56.527 58.000 -0.055 0.000 0.952 153 F CB 1.310 40.294 39.000 -0.027 0.000 1.326 153 F HN -0.306 nan 8.300 nan 0.000 0.456 154 V N 2.133 122.128 119.914 0.136 0.000 2.638 154 V HA 0.694 4.814 4.120 -0.000 0.000 0.306 154 V C -1.092 175.091 176.094 0.149 0.000 1.052 154 V CA -0.801 61.536 62.300 0.061 0.000 0.885 154 V CB 1.879 33.705 31.823 0.005 0.000 0.999 154 V HN 0.801 nan 8.190 nan 0.000 0.424 155 V N 5.804 125.799 119.914 0.135 0.000 2.531 155 V HA 0.621 4.741 4.120 -0.000 0.000 0.301 155 V C -0.308 175.822 176.094 0.061 0.000 1.034 155 V CA -0.353 62.015 62.300 0.112 0.000 0.865 155 V CB 1.722 33.628 31.823 0.138 0.000 0.995 155 V HN 0.876 nan 8.190 nan 0.000 0.424 156 M N 2.892 122.515 119.600 0.038 0.000 2.518 156 M HA 0.798 5.278 4.480 -0.000 0.000 0.300 156 M C 0.329 176.639 176.300 0.016 0.000 1.175 156 M CA -0.330 54.980 55.300 0.016 0.000 0.890 156 M CB 2.388 34.977 32.600 -0.019 0.000 1.710 156 M HN 0.930 nan 8.290 nan 0.000 0.453 157 G N 0.996 109.810 108.800 0.023 0.000 2.757 157 G HA2 0.281 4.241 3.960 -0.000 0.000 0.686 157 G HA3 0.281 4.241 3.960 -0.000 0.000 0.686 157 G C 0.129 175.047 174.900 0.031 0.000 1.452 157 G CA -0.087 45.030 45.100 0.028 0.000 0.922 157 G HN 1.624 nan 8.290 nan 0.000 0.588 158 G N -0.046 108.773 108.800 0.032 0.000 2.552 158 G HA2 0.175 4.135 3.960 -0.000 0.000 0.265 158 G HA3 0.175 4.135 3.960 -0.000 0.000 0.265 158 G C 0.437 175.353 174.900 0.027 0.000 1.234 158 G CA 0.762 45.879 45.100 0.028 0.000 0.944 158 G HN 2.358 nan 8.290 nan 0.000 0.568 159 T N 1.137 115.705 114.554 0.023 0.000 2.863 159 T HA 0.470 4.820 4.350 -0.000 0.000 0.299 159 T C 1.787 176.502 174.700 0.025 0.000 0.973 159 T CA 0.800 62.914 62.100 0.022 0.000 0.994 159 T CB 0.737 69.616 68.868 0.017 0.000 0.961 159 T HN 1.202 nan 8.240 nan 0.000 0.552 160 T N 0.898 115.471 114.554 0.032 0.000 2.812 160 T HA -0.109 4.241 4.350 -0.000 0.000 0.264 160 T C 1.619 176.345 174.700 0.042 0.000 1.042 160 T CA 0.670 62.794 62.100 0.040 0.000 1.140 160 T CB -0.203 68.693 68.868 0.047 0.000 0.870 160 T HN 0.413 nan 8.240 nan 0.000 0.445 161 E N 2.484 122.706 120.200 0.037 0.000 2.097 161 E HA -0.039 4.311 4.350 -0.000 0.000 0.196 161 E C -0.377 176.239 176.600 0.026 0.000 1.000 161 E CA 1.610 58.032 56.400 0.035 0.000 0.804 161 E CB -1.471 28.247 29.700 0.029 0.000 0.740 161 E HN 0.492 nan 8.360 nan 0.000 0.454 162 P HA -0.072 nan 4.420 nan 0.000 0.219 162 P C 0.997 178.292 177.300 -0.007 0.000 1.150 162 P CA 1.013 64.116 63.100 0.004 0.000 0.814 162 P CB 0.091 31.793 31.700 0.003 0.000 0.787 163 I N -0.864 119.704 120.570 -0.003 0.000 2.286 163 I HA -0.150 4.020 4.170 -0.000 0.000 0.245 163 I C 2.286 178.377 176.117 -0.044 0.000 1.104 163 I CA 1.204 62.491 61.300 -0.022 0.000 1.397 163 I CB -0.838 37.161 38.000 -0.002 0.000 1.072 163 I HN -0.106 nan 8.210 nan 0.000 0.417 164 A N 1.082 123.913 122.820 0.018 0.000 1.930 164 A HA -0.158 4.162 4.320 -0.000 0.000 0.217 164 A C 2.071 179.668 177.584 0.022 0.000 1.175 164 A CA 1.565 53.654 52.037 0.085 0.000 0.627 164 A CB -0.526 18.577 19.000 0.172 0.000 0.815 164 A HN 0.394 nan 8.150 nan 0.000 0.443 165 N N 0.206 118.911 118.700 0.008 0.000 2.300 165 N HA -0.012 4.728 4.740 -0.000 0.000 0.179 165 N C 1.794 177.276 175.510 -0.046 0.000 1.016 165 N CA 1.245 54.294 53.050 -0.001 0.000 0.876 165 N CB -0.343 38.150 38.487 0.010 0.000 0.979 165 N HN 0.453 nan 8.380 nan 0.000 0.432 166 A N 0.626 123.404 122.820 -0.070 0.000 2.066 166 A HA 0.055 4.375 4.320 -0.000 0.000 0.218 166 A C 2.274 179.772 177.584 -0.143 0.000 1.157 166 A CA 0.594 52.580 52.037 -0.084 0.000 0.670 166 A CB -0.310 18.649 19.000 -0.070 0.000 0.804 166 A HN 0.161 nan 8.150 nan 0.000 0.453 167 L N -1.239 119.829 121.223 -0.259 0.000 2.168 167 L HA 0.006 4.346 4.340 -0.000 0.000 0.203 167 L C 2.465 179.074 176.870 -0.434 0.000 1.078 167 L CA 0.976 55.535 54.840 -0.468 0.000 0.780 167 L CB -0.187 41.310 42.059 -0.937 0.000 0.939 167 L HN 0.304 nan 8.230 nan 0.000 0.451 168 K N -0.172 120.046 120.400 -0.302 0.000 2.280 168 K HA -0.227 4.093 4.320 -0.000 0.000 0.202 168 K C 1.908 178.513 176.600 0.007 0.000 1.047 168 K CA 1.214 57.493 56.287 -0.014 0.000 0.942 168 K CB 0.166 32.739 32.500 0.122 0.000 0.739 168 K HN 0.283 nan 8.250 nan 0.000 0.457 169 E N -0.279 119.901 120.200 -0.032 0.000 2.166 169 E HA -0.058 4.292 4.350 -0.000 0.000 0.192 169 E C 1.335 177.924 176.600 -0.018 0.000 0.967 169 E CA 0.985 57.376 56.400 -0.015 0.000 0.840 169 E CB 0.299 29.985 29.700 -0.022 0.000 0.795 169 E HN 0.293 nan 8.360 nan 0.000 0.470 170 S N -0.772 114.903 115.700 -0.041 0.000 2.540 170 S HA 0.024 4.494 4.470 -0.000 0.000 0.218 170 S C 0.542 175.122 174.600 -0.033 0.000 0.977 170 S CA -0.630 57.544 58.200 -0.043 0.000 0.918 170 S CB -0.435 62.726 63.200 -0.066 0.000 0.806 170 S HN 0.275 nan 8.310 nan 0.000 0.496 171 Y N 2.906 123.119 120.300 -0.144 0.000 2.610 171 Y HA 0.409 4.959 4.550 -0.000 0.000 0.332 171 Y C 0.009 175.855 175.900 -0.091 0.000 1.201 171 Y CA -0.136 57.888 58.100 -0.128 0.000 1.465 171 Y CB 0.190 38.572 38.460 -0.129 0.000 1.283 171 Y HN 0.328 nan 8.280 nan 0.000 0.563 172 A N 6.535 128.884 122.820 -0.785 0.000 2.343 172 A HA 0.267 4.587 4.320 -0.000 0.000 0.308 172 A C 0.712 177.829 177.584 -0.778 0.000 1.092 172 A CA -0.652 51.046 52.037 -0.564 0.000 0.751 172 A CB 1.198 20.028 19.000 -0.284 0.000 1.203 172 A HN 0.915 nan 8.150 nan 0.000 0.452 173 E N 1.971 121.938 120.200 -0.388 0.000 2.077 173 E HA -0.136 4.214 4.350 -0.000 0.000 0.193 173 E C 0.534 177.086 176.600 -0.079 0.000 0.989 173 E CA 1.238 57.561 56.400 -0.128 0.000 0.800 173 E CB 0.112 29.857 29.700 0.075 0.000 0.746 173 E HN 0.822 nan 8.360 nan 0.000 0.452 174 N N 0.095 118.748 118.700 -0.079 0.000 2.276 174 N HA 0.147 4.886 4.740 -0.000 0.000 0.212 174 N C -0.433 175.059 175.510 -0.030 0.000 1.127 174 N CA -0.396 52.633 53.050 -0.036 0.000 0.834 174 N CB 0.693 39.166 38.487 -0.023 0.000 1.014 174 N HN 0.024 nan 8.380 nan 0.000 0.491 175 A N 0.834 123.612 122.820 -0.071 0.000 2.531 175 A HA 0.108 4.428 4.320 -0.000 0.000 0.236 175 A C 0.723 178.338 177.584 0.051 0.000 1.062 175 A CA 0.230 52.234 52.037 -0.056 0.000 0.760 175 A CB 0.451 19.363 19.000 -0.146 0.000 0.995 175 A HN 0.182 nan 8.150 nan 0.000 0.501 176 S N 0.294 116.003 115.700 0.016 0.000 2.600 176 S HA 0.217 4.687 4.470 -0.000 0.000 0.265 176 S C 1.362 175.925 174.600 -0.061 0.000 1.325 176 S CA -0.178 58.049 58.200 0.045 0.000 1.002 176 S CB 0.341 63.543 63.200 0.003 0.000 0.921 176 S HN 1.035 nan 8.310 nan 0.000 0.554 177 L N 3.921 125.077 121.223 -0.111 0.000 2.046 177 L HA -0.042 4.298 4.340 -0.000 0.000 0.208 177 L C 2.257 178.966 176.870 -0.269 0.000 1.077 177 L CA 2.463 57.049 54.840 -0.424 0.000 0.747 177 L CB -1.570 40.325 42.059 -0.273 0.000 0.896 177 L HN 0.868 nan 8.230 nan 0.000 0.432 178 T N -0.486 113.982 114.554 -0.142 0.000 2.708 178 T HA -0.147 4.203 4.350 -0.000 0.000 0.266 178 T C 1.413 176.047 174.700 -0.110 0.000 1.037 178 T CA 1.517 63.553 62.100 -0.108 0.000 1.146 178 T CB -0.587 68.241 68.868 -0.066 0.000 0.865 178 T HN 0.406 nan 8.240 nan 0.000 0.435 179 D N 2.014 122.352 120.400 -0.103 0.000 2.117 179 D HA 0.054 4.694 4.640 -0.000 0.000 0.198 179 D C 2.344 178.569 176.300 -0.125 0.000 0.982 179 D CA 1.139 55.080 54.000 -0.098 0.000 0.828 179 D CB -0.671 40.079 40.800 -0.084 0.000 0.967 179 D HN 0.454 nan 8.370 nan 0.000 0.464 180 A N 0.515 123.235 122.820 -0.166 0.000 1.933 180 A HA -0.095 4.224 4.320 -0.000 0.000 0.218 180 A C 2.065 179.549 177.584 -0.166 0.000 1.175 180 A CA 0.910 52.837 52.037 -0.184 0.000 0.628 180 A CB -0.702 18.137 19.000 -0.267 0.000 0.814 180 A HN 0.232 nan 8.150 nan 0.000 0.444 181 L N -0.261 120.853 121.223 -0.181 0.000 2.056 181 L HA -0.080 4.260 4.340 -0.000 0.000 0.207 181 L C 2.415 179.229 176.870 -0.093 0.000 1.078 181 L CA 1.817 56.576 54.840 -0.135 0.000 0.749 181 L CB -0.527 41.452 42.059 -0.133 0.000 0.901 181 L HN 0.327 nan 8.230 nan 0.000 0.433 182 R N -0.671 119.775 120.500 -0.089 0.000 2.075 182 R HA -0.054 4.286 4.340 -0.000 0.000 0.232 182 R C 2.295 178.553 176.300 -0.070 0.000 1.126 182 R CA 1.710 57.768 56.100 -0.070 0.000 0.963 182 R CB -0.413 29.849 30.300 -0.064 0.000 0.858 182 R HN 0.385 nan 8.270 nan 0.000 0.435 183 I N 0.472 120.992 120.570 -0.083 0.000 2.361 183 I HA -0.259 3.911 4.170 -0.000 0.000 0.251 183 I C 2.452 178.520 176.117 -0.082 0.000 1.133 183 I CA 1.168 62.417 61.300 -0.085 0.000 1.413 183 I CB -0.225 37.713 38.000 -0.103 0.000 1.073 183 I HN 0.207 nan 8.210 nan 0.000 0.424 184 A N 0.094 122.869 122.820 -0.075 0.000 1.874 184 A HA -0.062 4.257 4.320 -0.000 0.000 0.214 184 A C 2.348 179.905 177.584 -0.045 0.000 1.189 184 A CA 1.005 53.007 52.037 -0.059 0.000 0.615 184 A CB -0.732 18.239 19.000 -0.048 0.000 0.830 184 A HN 0.187 nan 8.150 nan 0.000 0.443 185 V N 0.081 119.969 119.914 -0.044 0.000 2.515 185 V HA -0.199 3.921 4.120 -0.000 0.000 0.250 185 V C 2.959 179.033 176.094 -0.032 0.000 1.058 185 V CA 1.781 64.062 62.300 -0.032 0.000 1.064 185 V CB -1.076 30.728 31.823 -0.032 0.000 0.675 185 V HN 0.584 nan 8.190 nan 0.000 0.461 186 A N -0.007 122.789 122.820 -0.041 0.000 1.929 186 A HA 0.033 4.353 4.320 -0.000 0.000 0.216 186 A C 2.361 179.920 177.584 -0.042 0.000 1.176 186 A CA 1.663 53.676 52.037 -0.040 0.000 0.628 186 A CB -0.566 18.407 19.000 -0.046 0.000 0.816 186 A HN 0.538 nan 8.150 nan 0.000 0.444 187 A N -0.793 121.994 122.820 -0.054 0.000 2.014 187 A HA 0.155 4.475 4.320 -0.000 0.000 0.218 187 A C 2.054 179.614 177.584 -0.039 0.000 1.163 187 A CA 1.081 53.081 52.037 -0.061 0.000 0.652 187 A CB -0.402 18.540 19.000 -0.096 0.000 0.808 187 A HN 0.441 nan 8.150 nan 0.000 0.449 188 L N -1.165 120.041 121.223 -0.028 0.000 2.240 188 L HA -0.025 4.314 4.340 -0.000 0.000 0.211 188 L C 2.677 179.541 176.870 -0.010 0.000 1.106 188 L CA 0.570 55.403 54.840 -0.013 0.000 0.793 188 L CB -0.183 41.872 42.059 -0.006 0.000 0.927 188 L HN 0.295 nan 8.230 nan 0.000 0.446 189 R N -0.425 120.067 120.500 -0.014 0.000 2.148 189 R HA -0.043 4.297 4.340 -0.000 0.000 0.223 189 R C 2.108 178.401 176.300 -0.011 0.000 1.088 189 R CA 1.067 57.160 56.100 -0.011 0.000 0.985 189 R CB -0.250 30.041 30.300 -0.014 0.000 0.880 189 R HN 0.302 nan 8.270 nan 0.000 0.451 190 A N 0.262 123.074 122.820 -0.015 0.000 2.168 190 A HA -0.003 4.317 4.320 -0.000 0.000 0.215 190 A C 1.851 179.431 177.584 -0.006 0.000 1.152 190 A CA 1.362 53.391 52.037 -0.013 0.000 0.716 190 A CB -0.174 18.814 19.000 -0.020 0.000 0.794 190 A HN 0.384 nan 8.150 nan 0.000 0.465 191 G N -1.367 107.431 108.800 -0.003 0.000 3.337 191 G HA2 0.434 4.394 3.960 -0.000 0.000 0.246 191 G HA3 0.434 4.394 3.960 -0.000 0.000 0.246 191 G C 0.231 175.134 174.900 0.005 0.000 1.131 191 G CA 0.575 45.677 45.100 0.003 0.000 0.773 191 G HN 0.359 nan 8.290 nan 0.000 0.544 206 A N 0.231 123.053 122.820 0.003 0.000 2.275 206 A HA 0.383 4.702 4.320 -0.000 0.000 0.212 206 A C 1.767 179.357 177.584 0.010 0.000 1.201 206 A CA 1.174 53.215 52.037 0.006 0.000 0.843 206 A CB -0.127 18.876 19.000 0.004 0.000 0.873 206 A HN 1.449 nan 8.150 nan 0.000 0.492 207 S N -0.502 115.204 115.700 0.009 0.000 2.575 207 S HA 0.358 4.828 4.470 -0.000 0.000 0.215 207 S C 0.292 174.903 174.600 0.019 0.000 0.966 207 S CA -0.134 58.073 58.200 0.013 0.000 0.911 207 S CB -0.397 62.809 63.200 0.009 0.000 0.780 207 S HN 0.440 nan 8.310 nan 0.000 0.514 208 L N 1.783 123.017 121.223 0.019 0.000 2.329 208 L HA 0.552 4.892 4.340 -0.000 0.000 0.279 208 L C -0.154 176.736 176.870 0.034 0.000 1.014 208 L CA -0.546 54.309 54.840 0.025 0.000 0.814 208 L CB 1.815 43.883 42.059 0.015 0.000 1.257 208 L HN 0.095 nan 8.230 nan 0.000 0.424 209 E N 2.543 122.773 120.200 0.049 0.000 2.134 209 E HA 0.496 4.846 4.350 -0.000 0.000 0.278 209 E C -1.611 175.031 176.600 0.069 0.000 0.959 209 E CA -0.538 55.901 56.400 0.064 0.000 0.783 209 E CB 1.691 31.443 29.700 0.086 0.000 1.095 209 E HN 0.306 nan 8.360 nan 0.000 0.399 210 V N 3.214 123.159 119.914 0.052 0.000 2.540 210 V HA 0.808 4.928 4.120 -0.000 0.000 0.302 210 V C -0.452 175.654 176.094 0.020 0.000 1.035 210 V CA -0.446 61.881 62.300 0.044 0.000 0.873 210 V CB 1.396 33.223 31.823 0.007 0.000 0.992 210 V HN 0.819 nan 8.190 nan 0.000 0.428 211 A N 4.128 126.978 122.820 0.050 0.000 2.587 211 A HA 1.002 5.322 4.320 -0.000 0.000 0.293 211 A C -1.049 176.567 177.584 0.055 0.000 1.087 211 A CA -0.455 51.533 52.037 -0.081 0.000 0.692 211 A CB 2.343 21.216 19.000 -0.211 0.000 1.291 211 A HN 1.707 nan 8.150 nan 0.000 0.407 212 V N -1.360 118.514 119.914 -0.067 0.000 3.049 212 V HA 0.753 4.873 4.120 -0.000 0.000 0.309 212 V C -1.089 175.074 176.094 0.116 0.000 1.148 212 V CA -0.832 61.546 62.300 0.130 0.000 0.990 212 V CB 1.644 33.561 31.823 0.158 0.000 1.039 212 V HN 0.806 nan 8.190 nan 0.000 0.430 213 L N 2.769 124.142 121.223 0.250 0.000 2.259 213 L HA 0.506 4.846 4.340 -0.000 0.000 0.288 213 L C -0.484 176.466 176.870 0.134 0.000 1.051 213 L CA -0.075 54.905 54.840 0.233 0.000 0.824 213 L CB 0.916 43.147 42.059 0.287 0.000 1.206 213 L HN 0.774 nan 8.230 nan 0.000 0.429 214 D N 2.493 122.955 120.400 0.103 0.000 2.347 214 D HA 0.297 4.937 4.640 -0.000 0.000 0.235 214 D C 0.849 177.186 176.300 0.062 0.000 1.149 214 D CA -0.147 53.896 54.000 0.072 0.000 0.850 214 D CB 1.988 42.833 40.800 0.075 0.000 1.061 214 D HN 0.540 nan 8.370 nan 0.000 0.487 215 A N 4.186 127.022 122.820 0.027 0.000 2.019 215 A HA -0.208 4.112 4.320 -0.000 0.000 0.219 215 A C 1.899 179.569 177.584 0.144 0.000 1.164 215 A CA 1.191 53.259 52.037 0.052 0.000 0.644 215 A CB -0.389 18.607 19.000 -0.008 0.000 0.805 215 A HN 0.631 nan 8.150 nan 0.000 0.449 216 N N -0.534 118.249 118.700 0.138 0.000 2.396 216 N HA -0.024 4.716 4.740 -0.000 0.000 0.180 216 N C 0.581 176.221 175.510 0.217 0.000 1.028 216 N CA 0.251 53.450 53.050 0.248 0.000 0.893 216 N CB -0.084 38.503 38.487 0.167 0.000 0.967 216 N HN 0.418 nan 8.380 nan 0.000 0.440 217 R N 0.498 121.053 120.500 0.091 0.000 2.590 217 R HA 0.040 4.380 4.340 -0.000 0.000 0.274 217 R C -1.611 174.612 176.300 -0.128 0.000 1.061 217 R CA -1.181 54.902 56.100 -0.029 0.000 1.081 217 R CB 0.345 30.648 30.300 0.005 0.000 0.984 217 R HN 0.108 nan 8.270 nan 0.000 0.448 218 P HA -0.126 nan 4.420 nan 0.000 0.215 218 P C 0.791 178.023 177.300 -0.113 0.000 1.157 218 P CA 1.435 64.265 63.100 -0.449 0.000 0.863 218 P CB 0.270 31.729 31.700 -0.402 0.000 0.787 219 R N -1.908 118.557 120.500 -0.058 0.000 2.411 219 R HA 0.225 4.565 4.340 -0.000 0.000 0.176 219 R C 0.293 176.598 176.300 0.009 0.000 1.072 219 R CA -0.062 56.039 56.100 0.002 0.000 1.132 219 R CB 0.520 30.814 30.300 -0.011 0.000 1.203 219 R HN -0.108 nan 8.270 nan 0.000 0.537 220 R N 1.009 121.510 120.500 0.003 0.000 2.220 220 R HA 0.282 4.622 4.340 -0.000 0.000 0.340 220 R C 0.470 176.817 176.300 0.077 0.000 1.076 220 R CA 0.181 56.302 56.100 0.035 0.000 0.920 220 R CB 1.556 31.878 30.300 0.035 0.000 1.062 220 R HN 0.347 nan 8.270 nan 0.000 0.469 221 A N 4.534 127.418 122.820 0.108 0.000 1.930 221 A HA -0.130 4.189 4.320 -0.000 0.000 0.217 221 A C 0.625 178.319 177.584 0.184 0.000 1.175 221 A CA 0.627 52.742 52.037 0.131 0.000 0.627 221 A CB -0.146 18.935 19.000 0.135 0.000 0.815 221 A HN 0.642 nan 8.150 nan 0.000 0.443 222 F N 0.761 120.758 119.950 0.078 0.000 2.543 222 F HA 0.426 4.953 4.527 -0.000 0.000 0.375 222 F C 0.631 176.477 175.800 0.076 0.000 1.075 222 F CA 0.092 58.149 58.000 0.096 0.000 1.225 222 F CB 0.300 39.349 39.000 0.082 0.000 1.099 222 F HN 0.182 nan 8.300 nan 0.000 0.561 223 R N 6.269 126.501 120.500 -0.447 0.000 2.510 223 R HA 0.367 4.707 4.340 -0.000 0.000 0.287 223 R C -1.102 174.926 176.300 -0.453 0.000 1.084 223 R CA -0.798 55.130 56.100 -0.286 0.000 0.934 223 R CB 1.109 31.349 30.300 -0.100 0.000 1.201 223 R HN 0.733 nan 8.270 nan 0.000 0.431 224 R N 4.034 124.359 120.500 -0.292 0.000 2.441 224 R HA 0.353 4.693 4.340 -0.000 0.000 0.284 224 R C -0.222 176.023 176.300 -0.091 0.000 1.070 224 R CA -0.226 55.761 56.100 -0.188 0.000 1.047 224 R CB 0.944 31.226 30.300 -0.031 0.000 1.016 224 R HN 0.469 nan 8.270 nan 0.000 0.477 225 I N 1.937 122.465 120.570 -0.070 0.000 2.330 225 I HA 0.157 4.327 4.170 -0.000 0.000 0.286 225 I C 0.258 176.365 176.117 -0.017 0.000 1.025 225 I CA -0.098 61.178 61.300 -0.040 0.000 1.197 225 I CB 1.716 39.690 38.000 -0.044 0.000 1.358 225 I HN 0.493 nan 8.210 nan 0.000 0.467 226 T N 3.552 118.101 114.554 -0.008 0.000 2.916 226 T HA 0.685 5.035 4.350 -0.000 0.000 0.292 226 T C 0.773 175.473 174.700 0.001 0.000 1.064 226 T CA 0.584 62.686 62.100 0.003 0.000 1.011 226 T CB 1.549 70.425 68.868 0.014 0.000 1.152 226 T HN 0.897 nan 8.240 nan 0.000 0.510 227 G N 2.598 111.400 108.800 0.004 0.000 2.690 227 G HA2 -0.388 3.572 3.960 -0.000 0.000 0.334 227 G HA3 -0.388 3.572 3.960 -0.000 0.000 0.334 227 G C 1.517 176.416 174.900 -0.001 0.000 1.250 227 G CA 2.147 47.248 45.100 0.002 0.000 0.994 227 G HN 1.763 nan 8.290 nan 0.000 0.549 228 S N 0.539 116.239 115.700 -0.001 0.000 2.370 228 S HA 0.094 4.564 4.470 -0.000 0.000 0.226 228 S C 2.675 177.272 174.600 -0.006 0.000 1.033 228 S CA 2.586 60.784 58.200 -0.003 0.000 1.011 228 S CB -0.764 62.435 63.200 -0.002 0.000 0.852 228 S HN 1.966 nan 8.310 nan 0.000 0.457 229 A N 1.285 124.101 122.820 -0.006 0.000 2.015 229 A HA 0.164 4.484 4.320 -0.000 0.000 0.219 229 A C 2.174 179.749 177.584 -0.015 0.000 1.163 229 A CA 1.325 53.356 52.037 -0.009 0.000 0.646 229 A CB -0.645 18.349 19.000 -0.009 0.000 0.806 229 A HN 0.493 nan 8.150 nan 0.000 0.448 230 L N -0.870 120.345 121.223 -0.014 0.000 2.131 230 L HA -0.028 4.312 4.340 -0.000 0.000 0.206 230 L C 2.325 179.184 176.870 -0.019 0.000 1.087 230 L CA 2.279 57.108 54.840 -0.019 0.000 0.767 230 L CB -0.660 41.391 42.059 -0.013 0.000 0.917 230 L HN 0.427 nan 8.230 nan 0.000 0.441 231 Q N 0.027 119.818 119.800 -0.014 0.000 2.050 231 Q HA -0.070 4.270 4.340 -0.000 0.000 0.202 231 Q C 2.084 178.074 176.000 -0.016 0.000 0.980 231 Q CA 1.983 57.778 55.803 -0.013 0.000 0.840 231 Q CB -0.429 28.304 28.738 -0.009 0.000 0.898 231 Q HN 0.569 nan 8.270 nan 0.000 0.424 232 A N -0.894 121.917 122.820 -0.015 0.000 2.216 232 A HA -0.038 4.282 4.320 -0.000 0.000 0.214 232 A C 1.647 179.219 177.584 -0.021 0.000 1.160 232 A CA 0.808 52.836 52.037 -0.015 0.000 0.725 232 A CB -0.222 18.771 19.000 -0.012 0.000 0.784 232 A HN 0.408 nan 8.150 nan 0.000 0.472 233 L N -1.766 119.441 121.223 -0.026 0.000 2.500 233 L HA 0.345 4.685 4.340 -0.000 0.000 0.219 233 L C 0.758 177.604 176.870 -0.041 0.000 1.057 233 L CA 0.440 55.258 54.840 -0.036 0.000 0.854 233 L CB -0.005 42.028 42.059 -0.045 0.000 1.078 233 L HN 0.370 nan 8.230 nan 0.000 0.480 234 L N 0.000 121.202 121.223 -0.035 0.000 2.949 234 L HA 0.000 4.340 4.340 -0.000 0.000 0.249 234 L CA 0.000 54.819 54.840 -0.035 0.000 0.813 234 L CB 0.000 42.041 42.059 -0.030 0.000 0.961 234 L HN 0.000 nan 8.230 nan 0.000 0.502