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 1zc2_1_A DATA FIRST_RESID 4 DATA SEQUENCE TEQQIADIVN RTITPLMQEQ AIPGMAVAVI YQGKPYYFTW GKADIANNHP DATA SEQUENCE VTQQTLFELG SVSKTFNGVL GGDAIARGEI KLSDPVTKYW PELTGKQWQG DATA SEQUENCE IRLLHLATYT AGGLPLQIPD DVRDKAALLH FYQNWQPQWT PGAKRLYANS DATA SEQUENCE SIGLFGALAV KPSGMSYEEA MTRRVLQPLK LAHTWITVPQ NEQKDYAWGY DATA SEQUENCE REGKPVHVSP GQLDAEAYGV KSSVIDMARW VQANMDASHV QEKTLQQGIA DATA SEQUENCE LAQSRYWRIG DMYQGLGWEM LNWPLKADSI INGSDSKVAL AALPAVEVNP DATA SEQUENCE PAPAVKASWV HKTGSTGGFG SYVAFVPEKN LGIVMLANKS YPNPVRVEAA DATA SEQUENCE WRILEKLQ 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 4 T HA 0.000 nan 4.350 nan 0.000 0.228 4 T C 0.000 174.668 174.700 -0.053 0.000 1.109 4 T CA 0.000 62.097 62.100 -0.004 0.000 1.349 4 T CB 0.000 68.874 68.868 0.011 0.000 0.612 5 E N 1.753 121.977 120.200 0.041 0.000 2.112 5 E HA -0.024 4.327 4.350 0.002 0.000 0.190 5 E C 1.861 178.496 176.600 0.058 0.000 0.979 5 E CA 1.482 57.931 56.400 0.083 0.000 0.814 5 E CB -0.496 29.349 29.700 0.242 0.000 0.762 5 E HN 0.591 nan 8.360 nan 0.000 0.460 6 Q N 0.756 120.585 119.800 0.048 0.000 2.084 6 Q HA -0.112 4.229 4.340 0.002 0.000 0.202 6 Q C 2.194 178.203 176.000 0.015 0.000 0.978 6 Q CA 2.019 57.852 55.803 0.049 0.000 0.844 6 Q CB -0.258 28.505 28.738 0.041 0.000 0.898 6 Q HN 0.543 nan 8.270 nan 0.000 0.426 7 Q N -0.436 119.346 119.800 -0.030 0.000 2.045 7 Q HA -0.182 4.159 4.340 0.002 0.000 0.206 7 Q C 2.109 178.040 176.000 -0.114 0.000 0.991 7 Q CA 1.952 57.710 55.803 -0.074 0.000 0.851 7 Q CB -0.255 28.423 28.738 -0.099 0.000 0.911 7 Q HN 0.454 nan 8.270 nan 0.000 0.418 8 I N 0.421 120.883 120.570 -0.180 0.000 2.163 8 I HA -0.317 3.854 4.170 0.002 0.000 0.243 8 I C 2.443 178.504 176.117 -0.094 0.000 1.085 8 I CA 1.053 62.216 61.300 -0.228 0.000 1.347 8 I CB -0.512 37.230 38.000 -0.429 0.000 1.044 8 I HN 0.197 nan 8.210 nan 0.000 0.408 9 A N 0.648 123.521 122.820 0.088 0.000 1.892 9 A HA -0.287 4.034 4.320 0.002 0.000 0.218 9 A C 1.988 179.594 177.584 0.037 0.000 1.188 9 A CA 2.373 54.530 52.037 0.200 0.000 0.631 9 A CB -0.742 18.456 19.000 0.329 0.000 0.822 9 A HN 0.384 nan 8.150 nan 0.000 0.447 10 D N 0.081 120.490 120.400 0.016 0.000 2.087 10 D HA -0.151 4.490 4.640 0.002 0.000 0.192 10 D C 1.980 178.253 176.300 -0.044 0.000 0.993 10 D CA 1.286 55.285 54.000 -0.001 0.000 0.828 10 D CB -0.442 40.354 40.800 -0.007 0.000 0.968 10 D HN 0.302 nan 8.370 nan 0.000 0.448 11 I N 0.997 121.518 120.570 -0.082 0.000 2.113 11 I HA -0.256 3.915 4.170 0.002 0.000 0.242 11 I C 2.604 178.644 176.117 -0.127 0.000 1.057 11 I CA 0.969 62.204 61.300 -0.108 0.000 1.314 11 I CB -1.330 36.584 38.000 -0.144 0.000 1.022 11 I HN -0.059 nan 8.210 nan 0.000 0.408 12 V N 0.914 120.704 119.914 -0.205 0.000 2.379 12 V HA -0.203 3.918 4.120 0.002 0.000 0.245 12 V C 2.325 178.325 176.094 -0.157 0.000 1.044 12 V CA 1.542 63.681 62.300 -0.268 0.000 1.036 12 V CB -0.671 30.738 31.823 -0.691 0.000 0.664 12 V HN 0.434 nan 8.190 nan 0.000 0.453 13 N N 0.309 118.964 118.700 -0.075 0.000 2.084 13 N HA -0.141 4.600 4.740 0.002 0.000 0.190 13 N C 2.017 177.498 175.510 -0.049 0.000 1.030 13 N CA 1.302 54.356 53.050 0.008 0.000 0.849 13 N CB -0.213 38.342 38.487 0.113 0.000 1.012 13 N HN 0.450 nan 8.380 nan 0.000 0.423 14 R N -0.043 120.430 120.500 -0.045 0.000 2.127 14 R HA -0.064 4.277 4.340 0.002 0.000 0.238 14 R C 1.830 178.091 176.300 -0.065 0.000 1.134 14 R CA 1.373 57.446 56.100 -0.045 0.000 0.975 14 R CB -0.190 30.090 30.300 -0.034 0.000 0.865 14 R HN 0.232 nan 8.270 nan 0.000 0.447 15 T N 0.413 114.916 114.554 -0.085 0.000 2.953 15 T HA 0.069 4.419 4.350 0.002 0.000 0.247 15 T C 1.680 176.285 174.700 -0.158 0.000 1.029 15 T CA 0.359 62.405 62.100 -0.089 0.000 1.144 15 T CB 0.145 68.979 68.868 -0.056 0.000 0.870 15 T HN -0.025 nan 8.240 nan 0.000 0.446 16 I N 2.013 122.429 120.570 -0.256 0.000 2.406 16 I HA -0.052 4.119 4.170 0.002 0.000 0.249 16 I C 2.558 178.369 176.117 -0.511 0.000 1.122 16 I CA 1.144 62.170 61.300 -0.456 0.000 1.431 16 I CB -1.690 35.811 38.000 -0.832 0.000 1.087 16 I HN 0.226 nan 8.210 nan 0.000 0.424 17 T N 2.607 116.914 114.554 -0.412 0.000 2.597 17 T HA -0.138 4.213 4.350 0.002 0.000 0.267 17 T C -0.297 174.284 174.700 -0.198 0.000 1.053 17 T CA 2.129 64.060 62.100 -0.282 0.000 1.165 17 T CB -1.525 67.266 68.868 -0.128 0.000 0.863 17 T HN 0.239 nan 8.240 nan 0.000 0.427 18 P HA 0.027 nan 4.420 nan 0.000 0.219 18 P C 1.673 178.894 177.300 -0.132 0.000 1.150 18 P CA 0.517 63.552 63.100 -0.110 0.000 0.814 18 P CB -0.215 31.439 31.700 -0.078 0.000 0.787 19 L N -0.775 120.346 121.223 -0.171 0.000 1.976 19 L HA -0.115 4.226 4.340 0.002 0.000 0.209 19 L C 2.476 179.191 176.870 -0.258 0.000 1.071 19 L CA 2.082 56.799 54.840 -0.204 0.000 0.746 19 L CB -1.348 40.578 42.059 -0.223 0.000 0.890 19 L HN -0.167 nan 8.230 nan 0.000 0.432 20 M N -1.260 118.168 119.600 -0.287 0.000 2.159 20 M HA -0.248 4.233 4.480 0.002 0.000 0.263 20 M C 2.276 178.477 176.300 -0.166 0.000 1.063 20 M CA 1.806 56.958 55.300 -0.247 0.000 1.110 20 M CB -0.360 32.090 32.600 -0.250 0.000 1.374 20 M HN 0.392 nan 8.290 nan 0.000 0.411 21 Q N 0.212 119.928 119.800 -0.141 0.000 2.020 21 Q HA -0.228 4.113 4.340 0.002 0.000 0.202 21 Q C 1.980 177.929 176.000 -0.085 0.000 0.982 21 Q CA 1.916 57.663 55.803 -0.094 0.000 0.838 21 Q CB -0.320 28.374 28.738 -0.074 0.000 0.899 21 Q HN 0.650 nan 8.270 nan 0.000 0.423 22 E N 0.086 120.232 120.200 -0.090 0.000 2.208 22 E HA -0.174 4.177 4.350 0.002 0.000 0.193 22 E C 1.464 178.021 176.600 -0.071 0.000 0.988 22 E CA 0.715 57.073 56.400 -0.069 0.000 0.828 22 E CB 0.117 29.784 29.700 -0.054 0.000 0.763 22 E HN 0.228 nan 8.360 nan 0.000 0.478 23 Q N -0.021 119.709 119.800 -0.117 0.000 2.319 23 Q HA 0.228 4.569 4.340 0.002 0.000 0.202 23 Q C 0.633 176.577 176.000 -0.092 0.000 0.896 23 Q CA 0.664 56.396 55.803 -0.118 0.000 0.942 23 Q CB 1.027 29.600 28.738 -0.275 0.000 1.083 23 Q HN 0.436 nan 8.270 nan 0.000 0.510 24 A N 1.004 123.770 122.820 -0.090 0.000 2.869 24 A HA -0.205 4.116 4.320 0.002 0.000 0.280 24 A C 0.075 177.617 177.584 -0.071 0.000 1.458 24 A CA 0.359 52.355 52.037 -0.069 0.000 0.776 24 A CB -2.363 16.611 19.000 -0.043 0.000 1.028 24 A HN 0.365 nan 8.150 nan 0.000 0.547 25 I N -0.424 120.092 120.570 -0.091 0.000 2.325 25 I HA 0.216 4.387 4.170 0.002 0.000 0.291 25 I C -0.973 175.129 176.117 -0.024 0.000 1.019 25 I CA -2.168 59.099 61.300 -0.054 0.000 1.302 25 I CB 1.456 39.390 38.000 -0.110 0.000 1.401 25 I HN 0.051 nan 8.210 nan 0.000 0.485 26 P HA -0.029 nan 4.420 nan 0.000 0.217 26 P C 0.258 177.614 177.300 0.093 0.000 1.150 26 P CA 0.482 63.558 63.100 -0.040 0.000 0.832 26 P CB 0.322 31.907 31.700 -0.191 0.000 0.787 27 G N -1.137 107.775 108.800 0.187 0.000 2.740 27 G HA2 0.659 4.620 3.960 0.002 0.000 0.296 27 G HA3 0.659 4.620 3.960 0.002 0.000 0.296 27 G C -1.278 173.891 174.900 0.447 0.000 1.439 27 G CA -0.339 44.958 45.100 0.328 0.000 1.066 27 G HN -0.161 nan 8.290 nan 0.000 0.527 28 M N 0.638 120.544 119.600 0.510 0.000 2.658 28 M HA 0.762 5.243 4.480 0.002 0.000 0.295 28 M C -0.672 176.026 176.300 0.663 0.000 1.248 28 M CA -0.974 54.647 55.300 0.536 0.000 0.843 28 M CB 2.878 35.721 32.600 0.405 0.000 1.749 28 M HN 0.727 nan 8.290 nan 0.000 0.464 29 A N 1.635 124.726 122.820 0.452 0.000 2.429 29 A HA 0.689 5.010 4.320 0.002 0.000 0.289 29 A C -1.236 176.587 177.584 0.400 0.000 1.043 29 A CA -0.687 51.582 52.037 0.387 0.000 0.722 29 A CB 1.244 20.393 19.000 0.249 0.000 1.243 29 A HN 0.769 nan 8.150 nan 0.000 0.415 30 V N 0.274 120.537 119.914 0.581 0.000 2.815 30 V HA 1.001 5.122 4.120 0.002 0.000 0.314 30 V C 0.054 176.467 176.094 0.532 0.000 1.064 30 V CA -0.173 62.425 62.300 0.498 0.000 0.952 30 V CB 1.487 33.596 31.823 0.476 0.000 1.020 30 V HN 1.974 nan 8.190 nan 0.000 0.439 31 A N 3.598 126.670 122.820 0.421 0.000 2.355 31 A HA 0.891 5.212 4.320 0.002 0.000 0.324 31 A C -0.818 176.955 177.584 0.315 0.000 1.117 31 A CA -0.723 51.545 52.037 0.385 0.000 0.785 31 A CB 1.955 21.164 19.000 0.349 0.000 1.254 31 A HN 1.369 nan 8.150 nan 0.000 0.453 32 V N 2.615 122.721 119.914 0.321 0.000 2.448 32 V HA 0.334 4.455 4.120 0.002 0.000 0.295 32 V C -0.739 175.490 176.094 0.225 0.000 1.025 32 V CA -0.171 62.283 62.300 0.257 0.000 0.859 32 V CB 1.355 33.337 31.823 0.264 0.000 0.988 32 V HN 0.702 nan 8.190 nan 0.000 0.431 33 I N 5.738 126.396 120.570 0.147 0.000 2.291 33 I HA 0.299 4.470 4.170 0.002 0.000 0.292 33 I C -0.652 175.556 176.117 0.152 0.000 1.064 33 I CA 0.024 61.394 61.300 0.116 0.000 1.269 33 I CB 0.312 38.311 38.000 -0.002 0.000 1.418 33 I HN 0.604 nan 8.210 nan 0.000 0.485 34 Y N 6.150 126.508 120.300 0.096 0.000 2.388 34 Y HA 0.304 4.855 4.550 0.001 0.000 0.328 34 Y C -0.015 175.927 175.900 0.069 0.000 0.963 34 Y CA -0.676 57.442 58.100 0.030 0.000 1.240 34 Y CB 0.644 39.047 38.460 -0.096 0.000 1.118 34 Y HN 0.609 nan 8.280 nan 0.000 0.484 35 Q N 4.370 123.904 119.800 -0.443 0.000 2.453 35 Q HA -0.257 4.084 4.340 0.002 0.000 0.330 35 Q C 1.161 177.075 176.000 -0.144 0.000 1.417 35 Q CA 0.905 56.514 55.803 -0.324 0.000 0.902 35 Q CB -1.698 26.792 28.738 -0.414 0.000 1.154 35 Q HN 1.291 nan 8.270 nan 0.000 0.395 36 G N -0.112 108.620 108.800 -0.114 0.000 2.249 36 G HA2 -0.389 3.572 3.960 0.002 0.000 0.269 36 G HA3 -0.389 3.572 3.960 0.002 0.000 0.269 36 G C 0.136 175.000 174.900 -0.060 0.000 0.979 36 G CA 1.282 46.328 45.100 -0.090 0.000 0.644 36 G HN 0.410 nan 8.290 nan 0.000 0.546 37 K N 1.290 121.686 120.400 -0.008 0.000 2.156 37 K HA 0.485 4.805 4.320 0.002 0.000 0.271 37 K C -2.733 173.843 176.600 -0.040 0.000 0.995 37 K CA -1.835 54.422 56.287 -0.050 0.000 0.890 37 K CB 2.283 34.749 32.500 -0.057 0.000 1.073 37 K HN 0.087 nan 8.250 nan 0.000 0.454 38 P HA 0.238 nan 4.420 nan 0.000 0.294 38 P C -1.433 175.388 177.300 -0.798 0.000 1.294 38 P CA -0.433 62.452 63.100 -0.358 0.000 0.827 38 P CB 0.501 31.969 31.700 -0.386 0.000 0.992 39 Y N 1.631 121.615 120.300 -0.527 0.000 2.429 39 Y HA 0.526 5.076 4.550 0.001 0.000 0.342 39 Y C -0.087 175.351 175.900 -0.770 0.000 1.004 39 Y CA -0.455 57.304 58.100 -0.567 0.000 1.075 39 Y CB 1.737 40.095 38.460 -0.170 0.000 1.214 39 Y HN 0.296 nan 8.280 nan 0.000 0.455 40 Y N 2.107 122.129 120.300 -0.463 0.000 2.462 40 Y HA 0.652 5.203 4.550 0.002 0.000 0.346 40 Y C -1.209 174.207 175.900 -0.806 0.000 0.976 40 Y CA -1.893 55.988 58.100 -0.366 0.000 1.044 40 Y CB 1.463 39.805 38.460 -0.197 0.000 1.230 40 Y HN 0.386 nan 8.280 nan 0.000 0.455 41 F N 0.397 120.372 119.950 0.042 0.000 2.581 41 F HA 0.665 5.193 4.527 0.001 0.000 0.311 41 F C -0.443 175.005 175.800 -0.588 0.000 1.113 41 F CA -0.962 56.821 58.000 -0.362 0.000 0.935 41 F CB 2.542 41.310 39.000 -0.386 0.000 1.232 41 F HN 0.384 nan 8.300 nan 0.000 0.445 42 T N -1.029 113.124 114.554 -0.667 0.000 2.916 42 T HA 0.610 4.961 4.350 0.002 0.000 0.298 42 T C -1.553 172.773 174.700 -0.623 0.000 1.031 42 T CA -0.728 61.115 62.100 -0.427 0.000 0.993 42 T CB 1.441 70.264 68.868 -0.074 0.000 1.045 42 T HN 0.563 nan 8.240 nan 0.000 0.454 43 W N 1.080 122.500 121.300 0.199 0.000 2.915 43 W HA 0.580 5.240 4.660 0.001 0.000 0.337 43 W C 0.773 177.384 176.519 0.154 0.000 1.102 43 W CA -0.265 57.172 57.345 0.154 0.000 1.224 43 W CB 1.763 31.299 29.460 0.128 0.000 1.416 43 W HN 1.411 nan 8.180 nan 0.000 0.503 44 G N 2.123 111.129 108.800 0.344 0.000 2.568 44 G HA2 -0.224 3.737 3.960 0.002 0.000 0.222 44 G HA3 -0.224 3.737 3.960 0.002 0.000 0.222 44 G C -1.129 173.889 174.900 0.196 0.000 1.321 44 G CA -0.628 44.617 45.100 0.242 0.000 0.893 44 G HN 0.401 nan 8.290 nan 0.000 0.569 45 K N -0.097 120.399 120.400 0.160 0.000 2.259 45 K HA 0.685 5.006 4.320 0.002 0.000 0.252 45 K C 1.073 177.793 176.600 0.200 0.000 0.936 45 K CA -0.134 56.243 56.287 0.151 0.000 0.810 45 K CB 1.694 34.243 32.500 0.081 0.000 1.143 45 K HN 0.870 nan 8.250 nan 0.000 0.427 46 A N 1.811 124.765 122.820 0.223 0.000 2.021 46 A HA 0.001 4.322 4.320 0.002 0.000 0.216 46 A C 0.170 177.948 177.584 0.323 0.000 1.163 46 A CA 1.149 53.326 52.037 0.234 0.000 0.676 46 A CB 0.204 19.301 19.000 0.162 0.000 0.818 46 A HN 0.657 nan 8.150 nan 0.000 0.453 47 D N -1.158 119.428 120.400 0.310 0.000 2.470 47 D HA 0.374 5.014 4.640 0.002 0.000 0.233 47 D C 0.570 176.969 176.300 0.165 0.000 1.372 47 D CA -0.375 53.827 54.000 0.336 0.000 0.994 47 D CB 0.755 41.776 40.800 0.367 0.000 1.377 47 D HN 0.119 nan 8.370 nan 0.000 0.586 48 I N 1.817 122.494 120.570 0.177 0.000 2.193 48 I HA -0.136 4.035 4.170 0.002 0.000 0.240 48 I C 2.492 178.594 176.117 -0.025 0.000 1.084 48 I CA 0.987 62.298 61.300 0.020 0.000 1.365 48 I CB -0.137 37.821 38.000 -0.070 0.000 1.064 48 I HN 0.393 nan 8.210 nan 0.000 0.410 49 A N 1.070 123.868 122.820 -0.037 0.000 1.972 49 A HA -0.161 4.160 4.320 0.002 0.000 0.219 49 A C 1.812 179.316 177.584 -0.134 0.000 1.169 49 A CA 1.747 53.721 52.037 -0.106 0.000 0.635 49 A CB -0.529 18.366 19.000 -0.175 0.000 0.810 49 A HN 0.478 nan 8.150 nan 0.000 0.446 50 N N -0.490 118.098 118.700 -0.185 0.000 2.236 50 N HA -0.010 4.731 4.740 0.002 0.000 0.196 50 N C -0.086 175.146 175.510 -0.464 0.000 1.114 50 N CA 0.371 53.216 53.050 -0.342 0.000 0.859 50 N CB -0.082 38.127 38.487 -0.464 0.000 0.982 50 N HN 0.459 nan 8.380 nan 0.000 0.493 51 N N 1.613 120.169 118.700 -0.240 0.000 2.641 51 N HA -0.224 4.517 4.740 0.002 0.000 0.267 51 N C -1.567 173.896 175.510 -0.078 0.000 1.087 51 N CA 0.747 53.726 53.050 -0.118 0.000 0.731 51 N CB -1.811 36.633 38.487 -0.072 0.000 0.886 51 N HN 0.494 nan 8.380 nan 0.000 0.547 52 H N 0.242 119.363 119.070 0.085 0.000 2.547 52 H HA 0.456 5.013 4.556 0.001 0.000 0.342 52 H C -2.185 173.200 175.328 0.095 0.000 1.048 52 H CA -1.973 54.128 56.048 0.088 0.000 1.204 52 H CB 1.654 31.480 29.762 0.107 0.000 1.493 52 H HN 0.194 nan 8.280 nan 0.000 0.511 53 P HA 0.018 nan 4.420 nan 0.000 0.276 53 P C -0.134 177.266 177.300 0.167 0.000 1.244 53 P CA -0.487 62.708 63.100 0.159 0.000 0.801 53 P CB 1.239 33.010 31.700 0.118 0.000 1.006 54 V N 1.849 121.874 119.914 0.185 0.000 2.637 54 V HA 0.250 4.371 4.120 0.002 0.000 0.296 54 V C 1.187 177.371 176.094 0.150 0.000 1.046 54 V CA 0.695 63.122 62.300 0.212 0.000 1.066 54 V CB 0.351 32.369 31.823 0.325 0.000 0.968 54 V HN 0.893 nan 8.190 nan 0.000 0.483 55 T N 1.456 116.087 114.554 0.127 0.000 2.831 55 T HA 0.372 4.723 4.350 0.002 0.000 0.287 55 T C 0.365 175.102 174.700 0.061 0.000 1.070 55 T CA -0.743 61.393 62.100 0.061 0.000 1.010 55 T CB 1.699 70.578 68.868 0.018 0.000 1.264 55 T HN 0.446 nan 8.240 nan 0.000 0.532 56 Q N -0.459 119.322 119.800 -0.031 0.000 2.472 56 Q HA 0.035 4.376 4.340 0.002 0.000 0.208 56 Q C 1.348 177.268 176.000 -0.135 0.000 0.958 56 Q CA 0.768 56.505 55.803 -0.110 0.000 0.932 56 Q CB -0.031 28.546 28.738 -0.268 0.000 1.007 56 Q HN 0.545 nan 8.270 nan 0.000 0.508 57 Q N -0.636 119.109 119.800 -0.092 0.000 2.319 57 Q HA 0.090 4.431 4.340 0.002 0.000 0.209 57 Q C 0.014 176.026 176.000 0.020 0.000 0.884 57 Q CA 0.289 56.023 55.803 -0.114 0.000 0.938 57 Q CB 0.901 29.584 28.738 -0.092 0.000 1.098 57 Q HN 0.081 nan 8.270 nan 0.000 0.517 58 T N 1.346 115.941 114.554 0.069 0.000 2.940 58 T HA 0.185 4.535 4.350 0.002 0.000 0.309 58 T C -0.037 174.714 174.700 0.085 0.000 1.056 58 T CA 0.188 62.310 62.100 0.036 0.000 1.137 58 T CB 0.240 69.094 68.868 -0.024 0.000 0.976 58 T HN 0.125 nan 8.240 nan 0.000 0.547 59 L N 3.572 124.800 121.223 0.008 0.000 2.295 59 L HA 0.579 4.920 4.340 0.002 0.000 0.285 59 L C -0.516 176.317 176.870 -0.061 0.000 1.035 59 L CA -0.691 54.171 54.840 0.036 0.000 0.806 59 L CB 0.559 42.550 42.059 -0.113 0.000 1.214 59 L HN 0.533 nan 8.230 nan 0.000 0.426 60 F N 0.271 120.228 119.950 0.013 0.000 2.522 60 F HA 0.376 4.904 4.527 0.002 0.000 0.324 60 F C 0.411 175.953 175.800 -0.431 0.000 1.077 60 F CA -0.832 57.125 58.000 -0.072 0.000 0.944 60 F CB 1.695 40.826 39.000 0.218 0.000 1.175 60 F HN 0.445 nan 8.300 nan 0.000 0.468 61 E N 2.281 121.946 120.200 -0.892 0.000 2.313 61 E HA 0.146 4.496 4.350 0.002 0.000 0.276 61 E C -0.066 176.459 176.600 -0.125 0.000 1.031 61 E CA -0.379 55.721 56.400 -0.502 0.000 0.857 61 E CB 1.095 30.478 29.700 -0.527 0.000 1.040 61 E HN 0.445 nan 8.360 nan 0.000 0.408 62 L N 2.401 123.606 121.223 -0.030 0.000 2.375 62 L HA 0.137 4.478 4.340 0.002 0.000 0.215 62 L C 1.206 178.150 176.870 0.123 0.000 1.108 62 L CA 1.674 56.559 54.840 0.075 0.000 0.830 62 L CB -1.189 40.891 42.059 0.035 0.000 0.959 62 L HN 0.933 nan 8.230 nan 0.000 0.457 63 G N -0.831 108.044 108.800 0.125 0.000 2.539 63 G HA2 -0.353 3.608 3.960 0.002 0.000 0.256 63 G HA3 -0.353 3.608 3.960 0.002 0.000 0.256 63 G C 0.999 176.022 174.900 0.205 0.000 1.233 63 G CA 0.197 45.410 45.100 0.188 0.000 0.936 63 G HN 0.105 nan 8.290 nan 0.000 0.571 64 S N -0.290 115.544 115.700 0.224 0.000 2.465 64 S HA -0.085 4.386 4.470 0.002 0.000 0.241 64 S C 2.523 177.235 174.600 0.187 0.000 1.000 64 S CA 1.912 60.262 58.200 0.250 0.000 0.964 64 S CB -0.286 63.098 63.200 0.307 0.000 0.763 64 S HN 1.798 nan 8.310 nan 0.000 0.512 65 V N 1.461 121.467 119.914 0.154 0.000 2.982 65 V HA -0.125 3.996 4.120 0.002 0.000 0.265 65 V C 1.626 177.807 176.094 0.145 0.000 1.122 65 V CA 1.913 64.282 62.300 0.116 0.000 1.143 65 V CB -0.764 31.142 31.823 0.139 0.000 0.726 65 V HN 0.431 nan 8.190 nan 0.000 0.507 66 S N 0.055 115.842 115.700 0.144 0.000 2.474 66 S HA -0.066 4.405 4.470 0.002 0.000 0.235 66 S C 1.690 176.396 174.600 0.178 0.000 0.997 66 S CA 1.366 59.644 58.200 0.130 0.000 0.949 66 S CB -0.264 62.952 63.200 0.026 0.000 0.766 66 S HN 0.761 nan 8.310 nan 0.000 0.517 67 K N 0.965 121.447 120.400 0.138 0.000 2.365 67 K HA -0.005 4.316 4.320 0.002 0.000 0.197 67 K C 2.228 178.863 176.600 0.057 0.000 1.042 67 K CA 1.334 57.698 56.287 0.128 0.000 0.987 67 K CB -0.207 32.395 32.500 0.170 0.000 0.779 67 K HN 0.512 nan 8.250 nan 0.000 0.484 68 T N -1.487 113.003 114.554 -0.107 0.000 3.014 68 T HA -0.014 4.337 4.350 0.002 0.000 0.263 68 T C 1.665 176.362 174.700 -0.004 0.000 1.078 68 T CA 0.446 62.339 62.100 -0.345 0.000 1.135 68 T CB -0.273 67.905 68.868 -1.149 0.000 0.895 68 T HN -0.021 nan 8.240 nan 0.000 0.480 69 F N 2.502 122.464 119.950 0.021 0.000 2.146 69 F HA 0.083 4.611 4.527 0.002 0.000 0.298 69 F C 2.668 178.521 175.800 0.087 0.000 1.096 69 F CA 0.692 58.684 58.000 -0.014 0.000 1.275 69 F CB -0.828 37.977 39.000 -0.325 0.000 1.008 69 F HN 0.170 nan 8.300 nan 0.000 0.480 70 N N 1.108 119.996 118.700 0.313 0.000 2.011 70 N HA -0.187 4.554 4.740 0.002 0.000 0.199 70 N C 2.213 177.914 175.510 0.319 0.000 1.047 70 N CA 2.085 55.341 53.050 0.344 0.000 0.863 70 N CB -1.032 37.642 38.487 0.313 0.000 1.056 70 N HN 0.304 nan 8.380 nan 0.000 0.427 71 G N 0.617 109.577 108.800 0.267 0.000 2.442 71 G HA2 -0.184 3.777 3.960 0.002 0.000 0.219 71 G HA3 -0.184 3.777 3.960 0.002 0.000 0.219 71 G C 1.868 176.933 174.900 0.274 0.000 1.141 71 G CA 1.177 46.441 45.100 0.273 0.000 0.763 71 G HN 0.288 nan 8.290 nan 0.000 0.554 72 V N 0.878 120.955 119.914 0.271 0.000 2.332 72 V HA -0.157 3.964 4.120 0.002 0.000 0.248 72 V C 2.680 178.886 176.094 0.187 0.000 1.055 72 V CA 1.521 63.977 62.300 0.260 0.000 1.038 72 V CB -0.452 31.595 31.823 0.374 0.000 0.651 72 V HN 0.350 nan 8.190 nan 0.000 0.450 73 L N 0.372 121.687 121.223 0.153 0.000 2.005 73 L HA -0.095 4.246 4.340 0.002 0.000 0.207 73 L C 2.504 179.384 176.870 0.017 0.000 1.072 73 L CA 2.386 57.248 54.840 0.038 0.000 0.744 73 L CB -1.400 40.612 42.059 -0.078 0.000 0.895 73 L HN 0.439 nan 8.230 nan 0.000 0.433 74 G N -0.435 108.412 108.800 0.079 0.000 2.599 74 G HA2 -0.344 3.617 3.960 0.002 0.000 0.219 74 G HA3 -0.344 3.617 3.960 0.002 0.000 0.219 74 G C 1.482 176.490 174.900 0.179 0.000 1.193 74 G CA 0.968 46.155 45.100 0.144 0.000 0.778 74 G HN 0.552 nan 8.290 nan 0.000 0.589 75 G N 0.483 109.402 108.800 0.197 0.000 2.418 75 G HA2 -0.223 3.738 3.960 0.002 0.000 0.217 75 G HA3 -0.223 3.738 3.960 0.002 0.000 0.217 75 G C 1.456 176.416 174.900 0.101 0.000 1.158 75 G CA 1.457 46.653 45.100 0.158 0.000 0.771 75 G HN 0.559 nan 8.290 nan 0.000 0.545 76 D N 0.600 121.049 120.400 0.082 0.000 2.097 76 D HA 0.006 4.647 4.640 0.002 0.000 0.195 76 D C 2.697 179.010 176.300 0.022 0.000 0.989 76 D CA 1.619 55.646 54.000 0.046 0.000 0.827 76 D CB -0.317 40.504 40.800 0.035 0.000 0.966 76 D HN 0.235 nan 8.370 nan 0.000 0.456 77 A N 0.238 123.059 122.820 0.001 0.000 1.903 77 A HA -0.221 4.099 4.320 0.002 0.000 0.219 77 A C 2.357 179.950 177.584 0.014 0.000 1.191 77 A CA 1.872 53.897 52.037 -0.019 0.000 0.638 77 A CB -1.061 17.889 19.000 -0.082 0.000 0.823 77 A HN 0.438 nan 8.150 nan 0.000 0.451 78 I N -0.283 120.314 120.570 0.046 0.000 2.113 78 I HA -0.294 3.877 4.170 0.002 0.000 0.238 78 I C 2.990 179.138 176.117 0.052 0.000 1.070 78 I CA 1.244 62.581 61.300 0.063 0.000 1.332 78 I CB -0.487 37.569 38.000 0.095 0.000 1.044 78 I HN 0.347 nan 8.210 nan 0.000 0.402 79 A N 0.735 123.585 122.820 0.050 0.000 1.958 79 A HA -0.271 4.050 4.320 0.002 0.000 0.221 79 A C 2.346 179.945 177.584 0.025 0.000 1.178 79 A CA 1.943 54.002 52.037 0.036 0.000 0.642 79 A CB -0.757 18.263 19.000 0.033 0.000 0.816 79 A HN 0.390 nan 8.150 nan 0.000 0.453 80 R N -1.819 118.693 120.500 0.021 0.000 2.235 80 R HA 0.125 4.466 4.340 0.002 0.000 0.213 80 R C 1.550 177.862 176.300 0.020 0.000 1.059 80 R CA 0.630 56.739 56.100 0.014 0.000 0.997 80 R CB -0.255 30.048 30.300 0.006 0.000 0.884 80 R HN 0.782 nan 8.270 nan 0.000 0.462 81 G N 0.784 109.601 108.800 0.029 0.000 2.179 81 G HA2 -0.341 3.620 3.960 0.002 0.000 0.260 81 G HA3 -0.341 3.620 3.960 0.002 0.000 0.260 81 G C 0.604 175.532 174.900 0.047 0.000 0.977 81 G CA 0.640 45.762 45.100 0.037 0.000 0.641 81 G HN 0.455 nan 8.290 nan 0.000 0.533 82 E N -0.248 119.976 120.200 0.040 0.000 2.152 82 E HA 0.184 4.535 4.350 0.002 0.000 0.192 82 E C 1.614 178.269 176.600 0.092 0.000 0.983 82 E CA 1.193 57.626 56.400 0.054 0.000 0.818 82 E CB 0.119 29.832 29.700 0.023 0.000 0.758 82 E HN 0.912 nan 8.360 nan 0.000 0.467 83 I N -2.607 117.998 120.570 0.058 0.000 3.042 83 I HA 0.509 4.680 4.170 0.002 0.000 0.310 83 I C -1.223 174.952 176.117 0.097 0.000 1.117 83 I CA -1.211 60.135 61.300 0.077 0.000 1.003 83 I CB 2.295 40.227 38.000 -0.113 0.000 1.228 83 I HN -0.333 nan 8.210 nan 0.000 0.443 84 K N 3.392 123.873 120.400 0.135 0.000 2.443 84 K HA 0.461 4.782 4.320 0.002 0.000 0.252 84 K C 0.317 176.990 176.600 0.120 0.000 0.933 84 K CA -0.743 55.614 56.287 0.115 0.000 0.792 84 K CB 2.786 35.352 32.500 0.110 0.000 1.185 84 K HN 0.651 nan 8.250 nan 0.000 0.425 85 L N 1.047 122.322 121.223 0.087 0.000 2.189 85 L HA -0.244 4.097 4.340 0.002 0.000 0.214 85 L C 2.073 178.970 176.870 0.045 0.000 1.097 85 L CA 1.655 56.521 54.840 0.044 0.000 0.764 85 L CB -0.473 41.559 42.059 -0.044 0.000 0.900 85 L HN 0.702 nan 8.230 nan 0.000 0.436 86 S N -2.467 113.271 115.700 0.063 0.000 2.522 86 S HA -0.041 4.430 4.470 0.002 0.000 0.227 86 S C 0.605 175.276 174.600 0.118 0.000 0.986 86 S CA -0.170 58.072 58.200 0.069 0.000 0.929 86 S CB -0.432 62.805 63.200 0.062 0.000 0.769 86 S HN 0.245 nan 8.310 nan 0.000 0.529 87 D N 4.554 125.053 120.400 0.165 0.000 2.455 87 D HA 0.225 4.866 4.640 0.002 0.000 0.241 87 D C -2.250 174.197 176.300 0.245 0.000 1.138 87 D CA -1.393 52.741 54.000 0.224 0.000 0.877 87 D CB 0.635 41.668 40.800 0.388 0.000 1.187 87 D HN 0.236 nan 8.370 nan 0.000 0.451 88 P HA -0.054 nan 4.420 nan 0.000 0.267 88 P C 1.002 178.477 177.300 0.292 0.000 1.200 88 P CA -0.298 62.938 63.100 0.226 0.000 0.772 88 P CB 0.893 32.691 31.700 0.164 0.000 0.855 89 V N 2.181 122.287 119.914 0.321 0.000 2.490 89 V HA -0.219 3.902 4.120 0.002 0.000 0.250 89 V C 2.564 178.797 176.094 0.231 0.000 1.061 89 V CA 2.834 65.325 62.300 0.318 0.000 1.064 89 V CB -1.913 30.097 31.823 0.311 0.000 0.670 89 V HN 0.715 nan 8.190 nan 0.000 0.461 90 T N -1.633 113.021 114.554 0.166 0.000 3.035 90 T HA -0.193 4.158 4.350 0.002 0.000 0.268 90 T C 1.764 176.480 174.700 0.027 0.000 1.109 90 T CA 1.280 63.427 62.100 0.079 0.000 1.119 90 T CB -0.319 68.589 68.868 0.067 0.000 0.900 90 T HN 0.538 nan 8.240 nan 0.000 0.503 91 K N 0.303 120.687 120.400 -0.027 0.000 2.152 91 K HA -0.147 4.174 4.320 0.002 0.000 0.206 91 K C 1.144 177.485 176.600 -0.431 0.000 1.048 91 K CA 1.345 57.477 56.287 -0.258 0.000 0.933 91 K CB -0.249 32.007 32.500 -0.407 0.000 0.721 91 K HN 0.555 nan 8.250 nan 0.000 0.447 92 Y N -2.572 117.772 120.300 0.074 0.000 2.444 92 Y HA 0.127 4.678 4.550 0.001 0.000 0.249 92 Y C 0.115 176.077 175.900 0.104 0.000 1.134 92 Y CA -0.569 57.560 58.100 0.049 0.000 1.261 92 Y CB 0.718 39.181 38.460 0.005 0.000 1.143 92 Y HN 0.128 nan 8.280 nan 0.000 0.523 93 W N 3.046 124.343 121.300 -0.005 0.000 1.851 93 W HA 0.375 5.036 4.660 0.001 0.000 0.303 93 W C -2.554 173.913 176.519 -0.086 0.000 0.969 93 W CA -3.208 54.096 57.345 -0.067 0.000 1.537 93 W CB 0.843 30.216 29.460 -0.145 0.000 1.682 93 W HN -0.177 nan 8.180 nan 0.000 0.367 94 P HA -0.107 nan 4.420 nan 0.000 0.233 94 P C 0.758 178.017 177.300 -0.068 0.000 1.167 94 P CA 1.324 64.432 63.100 0.014 0.000 0.770 94 P CB 0.518 32.232 31.700 0.024 0.000 0.837 95 E N -0.315 119.812 120.200 -0.121 0.000 2.418 95 E HA 0.027 4.378 4.350 0.002 0.000 0.197 95 E C 0.938 177.292 176.600 -0.410 0.000 1.026 95 E CA 0.242 56.513 56.400 -0.216 0.000 0.862 95 E CB -0.548 29.053 29.700 -0.164 0.000 0.799 95 E HN 0.267 nan 8.360 nan 0.000 0.518 96 L N 2.591 123.460 121.223 -0.591 0.000 2.423 96 L HA 0.119 4.460 4.340 0.002 0.000 0.249 96 L C 0.240 176.959 176.870 -0.252 0.000 1.276 96 L CA -0.390 54.078 54.840 -0.620 0.000 1.199 96 L CB -0.585 40.916 42.059 -0.931 0.000 1.407 96 L HN 0.177 nan 8.230 nan 0.000 0.410 97 T N -1.379 113.088 114.554 -0.145 0.000 2.788 97 T HA 0.715 5.066 4.350 0.002 0.000 0.280 97 T C 0.407 175.128 174.700 0.035 0.000 0.984 97 T CA -0.077 62.003 62.100 -0.034 0.000 0.972 97 T CB 1.853 70.700 68.868 -0.036 0.000 1.039 97 T HN 0.628 nan 8.240 nan 0.000 0.530 98 G N 0.710 109.545 108.800 0.059 0.000 3.326 98 G HA2 0.114 4.075 3.960 0.002 0.000 0.681 98 G HA3 0.114 4.075 3.960 0.002 0.000 0.681 98 G C -0.069 174.902 174.900 0.118 0.000 1.255 98 G CA 0.008 45.165 45.100 0.095 0.000 0.976 98 G HN 0.975 nan 8.290 nan 0.000 0.563 99 K N 1.566 121.992 120.400 0.044 0.000 2.288 99 K HA -0.072 4.249 4.320 0.002 0.000 0.201 99 K C 2.273 178.873 176.600 0.000 0.000 1.048 99 K CA 2.193 58.494 56.287 0.022 0.000 0.956 99 K CB 0.050 32.544 32.500 -0.009 0.000 0.746 99 K HN 0.656 nan 8.250 nan 0.000 0.461 100 Q N -0.362 119.406 119.800 -0.053 0.000 2.230 100 Q HA -0.155 4.186 4.340 0.002 0.000 0.202 100 Q C 1.288 177.153 176.000 -0.225 0.000 0.963 100 Q CA 1.297 56.976 55.803 -0.207 0.000 0.866 100 Q CB -0.698 27.810 28.738 -0.383 0.000 0.931 100 Q HN 0.551 nan 8.270 nan 0.000 0.452 101 W N 1.853 123.186 121.300 0.055 0.000 2.678 101 W HA 0.121 4.782 4.660 0.001 0.000 0.256 101 W C 1.023 177.592 176.519 0.083 0.000 1.280 101 W CA -0.246 57.161 57.345 0.103 0.000 1.345 101 W CB 0.297 29.802 29.460 0.074 0.000 1.118 101 W HN 0.144 nan 8.180 nan 0.000 0.629 102 Q N 0.682 120.609 119.800 0.213 0.000 2.244 102 Q HA 0.188 4.529 4.340 0.002 0.000 0.278 102 Q C 1.085 177.162 176.000 0.129 0.000 1.093 102 Q CA 1.321 57.215 55.803 0.150 0.000 0.916 102 Q CB 0.271 29.062 28.738 0.089 0.000 1.159 102 Q HN 0.444 nan 8.270 nan 0.000 0.384 103 G N 3.779 112.677 108.800 0.162 0.000 2.176 103 G HA2 -0.269 3.692 3.960 0.002 0.000 0.232 103 G HA3 -0.269 3.692 3.960 0.002 0.000 0.232 103 G C -0.018 175.018 174.900 0.227 0.000 0.986 103 G CA 0.087 45.284 45.100 0.162 0.000 0.643 103 G HN 0.659 nan 8.290 nan 0.000 0.522 104 I N 1.484 122.221 120.570 0.278 0.000 2.353 104 I HA 0.770 4.941 4.170 0.002 0.000 0.293 104 I C 0.108 176.510 176.117 0.476 0.000 0.992 104 I CA -1.217 60.321 61.300 0.398 0.000 1.268 104 I CB 0.608 38.782 38.000 0.291 0.000 1.387 104 I HN -0.003 nan 8.210 nan 0.000 0.478 105 R N 6.052 126.901 120.500 0.581 0.000 2.643 105 R HA 0.385 4.726 4.340 0.002 0.000 0.272 105 R C 0.939 177.387 176.300 0.246 0.000 0.995 105 R CA -0.851 55.425 56.100 0.292 0.000 1.032 105 R CB 0.854 31.207 30.300 0.087 0.000 1.126 105 R HN 0.817 nan 8.270 nan 0.000 0.505 106 L N 1.044 122.400 121.223 0.222 0.000 2.085 106 L HA -0.310 4.031 4.340 0.002 0.000 0.218 106 L C 2.269 179.158 176.870 0.032 0.000 1.080 106 L CA 1.456 56.423 54.840 0.211 0.000 0.776 106 L CB -0.578 41.630 42.059 0.248 0.000 0.891 106 L HN 0.448 nan 8.230 nan 0.000 0.437 107 L N -0.505 120.669 121.223 -0.082 0.000 2.043 107 L HA -0.281 4.060 4.340 0.002 0.000 0.212 107 L C 2.341 179.135 176.870 -0.126 0.000 1.075 107 L CA 2.026 56.741 54.840 -0.208 0.000 0.752 107 L CB -0.636 41.294 42.059 -0.214 0.000 0.891 107 L HN 0.257 nan 8.230 nan 0.000 0.432 108 H N -1.371 117.758 119.070 0.098 0.000 2.389 108 H HA -0.055 4.502 4.556 0.001 0.000 0.299 108 H C 2.231 177.555 175.328 -0.007 0.000 1.081 108 H CA 1.433 57.529 56.048 0.080 0.000 1.345 108 H CB -0.022 29.823 29.762 0.139 0.000 1.393 108 H HN 0.309 nan 8.280 nan 0.000 0.520 109 L N 0.001 121.298 121.223 0.123 0.000 2.056 109 L HA -0.121 4.220 4.340 0.002 0.000 0.207 109 L C 2.724 179.509 176.870 -0.141 0.000 1.078 109 L CA 0.900 55.785 54.840 0.075 0.000 0.749 109 L CB -0.494 41.678 42.059 0.190 0.000 0.901 109 L HN 0.353 nan 8.230 nan 0.000 0.433 110 A N -0.285 122.296 122.820 -0.400 0.000 1.969 110 A HA -0.162 4.159 4.320 0.002 0.000 0.218 110 A C 2.069 179.208 177.584 -0.742 0.000 1.169 110 A CA 2.093 53.615 52.037 -0.857 0.000 0.635 110 A CB -0.561 17.429 19.000 -1.683 0.000 0.810 110 A HN 0.523 nan 8.150 nan 0.000 0.445 111 T N -6.960 107.262 114.554 -0.553 0.000 3.091 111 T HA 0.316 4.667 4.350 0.002 0.000 0.277 111 T C 0.180 174.617 174.700 -0.439 0.000 0.996 111 T CA 0.288 62.097 62.100 -0.485 0.000 0.897 111 T CB -0.411 68.454 68.868 -0.004 0.000 1.109 111 T HN 0.693 nan 8.240 nan 0.000 0.534 112 Y N 1.193 121.434 120.300 -0.099 0.000 4.032 112 Y HA -0.246 4.304 4.550 0.001 0.000 0.230 112 Y C 1.200 177.031 175.900 -0.115 0.000 1.202 112 Y CA 0.503 58.556 58.100 -0.078 0.000 1.878 112 Y CB -3.115 35.312 38.460 -0.056 0.000 1.586 112 Y HN 0.587 nan 8.280 nan 0.000 0.673 113 T N -4.480 110.024 114.554 -0.084 0.000 3.129 113 T HA 0.642 4.993 4.350 0.002 0.000 0.267 113 T C 1.616 176.312 174.700 -0.006 0.000 1.018 113 T CA 0.210 62.197 62.100 -0.188 0.000 0.903 113 T CB 0.546 69.014 68.868 -0.667 0.000 1.067 113 T HN 0.510 nan 8.240 nan 0.000 0.549 114 A N 1.644 124.516 122.820 0.086 0.000 2.019 114 A HA 0.479 4.800 4.320 0.002 0.000 0.219 114 A C 1.945 179.623 177.584 0.157 0.000 1.164 114 A CA 1.010 53.090 52.037 0.072 0.000 0.644 114 A CB -0.876 18.161 19.000 0.061 0.000 0.805 114 A HN 1.433 nan 8.150 nan 0.000 0.449 115 G N -3.635 105.340 108.800 0.291 0.000 2.223 115 G HA2 0.437 4.398 3.960 0.002 0.000 0.200 115 G HA3 0.437 4.398 3.960 0.002 0.000 0.200 115 G C 0.971 176.166 174.900 0.492 0.000 1.061 115 G CA 0.406 45.763 45.100 0.427 0.000 0.790 115 G HN 1.939 nan 8.290 nan 0.000 0.498 116 G N -0.459 108.670 108.800 0.549 0.000 2.165 116 G HA2 -0.149 3.812 3.960 0.002 0.000 0.226 116 G HA3 -0.149 3.812 3.960 0.002 0.000 0.226 116 G C 0.466 175.569 174.900 0.338 0.000 1.035 116 G CA 0.072 45.401 45.100 0.382 0.000 0.744 116 G HN 1.261 nan 8.290 nan 0.000 0.501 117 L N 1.814 123.112 121.223 0.124 0.000 2.540 117 L HA 0.208 4.548 4.340 0.002 0.000 0.276 117 L C -0.785 176.126 176.870 0.068 0.000 1.212 117 L CA -1.152 53.567 54.840 -0.201 0.000 0.893 117 L CB 0.389 42.233 42.059 -0.359 0.000 1.138 117 L HN 0.121 nan 8.230 nan 0.000 0.491 118 P HA -0.026 nan 4.420 nan 0.000 0.274 118 P C 0.789 178.161 177.300 0.119 0.000 1.246 118 P CA -0.394 62.799 63.100 0.154 0.000 0.795 118 P CB 1.165 32.985 31.700 0.201 0.000 1.006 119 L N -0.266 121.020 121.223 0.106 0.000 2.012 119 L HA -0.148 4.193 4.340 0.002 0.000 0.210 119 L C 1.089 177.997 176.870 0.064 0.000 1.073 119 L CA 2.045 56.938 54.840 0.088 0.000 0.748 119 L CB -0.083 42.038 42.059 0.103 0.000 0.891 119 L HN 0.520 nan 8.230 nan 0.000 0.431 120 Q N -1.001 118.827 119.800 0.048 0.000 2.351 120 Q HA 0.447 4.788 4.340 0.002 0.000 0.273 120 Q C -0.710 175.253 176.000 -0.063 0.000 1.077 120 Q CA -0.575 55.233 55.803 0.008 0.000 0.843 120 Q CB 2.526 31.254 28.738 -0.016 0.000 1.367 120 Q HN 0.134 nan 8.270 nan 0.000 0.449 121 I N 3.621 124.110 120.570 -0.136 0.000 2.517 121 I HA 0.146 4.317 4.170 0.002 0.000 0.285 121 I C -1.954 173.984 176.117 -0.298 0.000 1.106 121 I CA -1.698 59.354 61.300 -0.414 0.000 1.402 121 I CB 0.446 38.236 38.000 -0.349 0.000 1.399 121 I HN 0.350 nan 8.210 nan 0.000 0.535 122 P HA -0.012 nan 4.420 nan 0.000 0.266 122 P C -0.081 177.144 177.300 -0.124 0.000 1.195 122 P CA -0.111 62.899 63.100 -0.149 0.000 0.768 122 P CB 0.419 32.066 31.700 -0.088 0.000 0.838 123 D N 0.660 121.023 120.400 -0.061 0.000 2.347 123 D HA -0.150 4.491 4.640 0.002 0.000 0.215 123 D C 0.713 176.997 176.300 -0.027 0.000 0.976 123 D CA 0.585 54.561 54.000 -0.039 0.000 0.884 123 D CB -0.688 40.102 40.800 -0.018 0.000 0.915 123 D HN 0.335 nan 8.370 nan 0.000 0.526 124 D N 0.307 120.693 120.400 -0.024 0.000 2.363 124 D HA -0.079 4.561 4.640 0.002 0.000 0.226 124 D C 0.171 176.463 176.300 -0.013 0.000 1.020 124 D CA -0.160 53.834 54.000 -0.010 0.000 0.892 124 D CB -0.245 40.558 40.800 0.005 0.000 0.900 124 D HN 0.101 nan 8.370 nan 0.000 0.531 125 V N 1.226 121.114 119.914 -0.043 0.000 2.339 125 V HA 0.274 4.395 4.120 0.002 0.000 0.261 125 V C 1.097 177.176 176.094 -0.026 0.000 1.058 125 V CA -0.302 61.972 62.300 -0.043 0.000 0.897 125 V CB 0.715 32.453 31.823 -0.142 0.000 1.052 125 V HN 0.085 nan 8.190 nan 0.000 0.480 126 R N 2.248 122.750 120.500 0.002 0.000 2.487 126 R HA 0.238 4.579 4.340 0.002 0.000 0.272 126 R C -0.433 175.876 176.300 0.014 0.000 0.928 126 R CA 0.074 56.177 56.100 0.005 0.000 1.077 126 R CB 0.844 31.147 30.300 0.004 0.000 1.265 126 R HN 0.928 nan 8.270 nan 0.000 0.537 127 D N -2.324 118.094 120.400 0.030 0.000 2.643 127 D HA 0.150 4.791 4.640 0.002 0.000 0.283 127 D C 0.255 176.598 176.300 0.072 0.000 1.242 127 D CA -0.809 53.214 54.000 0.037 0.000 0.863 127 D CB 0.729 41.549 40.800 0.033 0.000 1.382 127 D HN -0.450 nan 8.370 nan 0.000 0.444 128 K N 0.183 120.629 120.400 0.077 0.000 2.097 128 K HA 0.007 4.328 4.320 0.002 0.000 0.206 128 K C 1.921 178.643 176.600 0.204 0.000 1.049 128 K CA 1.725 58.091 56.287 0.131 0.000 0.933 128 K CB -1.034 31.523 32.500 0.094 0.000 0.717 128 K HN 0.563 nan 8.250 nan 0.000 0.442 129 A N 1.404 124.315 122.820 0.151 0.000 1.865 129 A HA -0.149 4.172 4.320 0.002 0.000 0.217 129 A C 2.438 180.135 177.584 0.187 0.000 1.191 129 A CA 2.508 54.639 52.037 0.158 0.000 0.623 129 A CB -0.856 18.201 19.000 0.095 0.000 0.826 129 A HN 0.302 nan 8.150 nan 0.000 0.444 130 A N -0.843 122.065 122.820 0.147 0.000 1.933 130 A HA -0.038 4.283 4.320 0.002 0.000 0.218 130 A C 2.163 179.904 177.584 0.263 0.000 1.175 130 A CA 1.745 53.877 52.037 0.158 0.000 0.628 130 A CB -0.610 18.440 19.000 0.084 0.000 0.814 130 A HN 0.652 nan 8.150 nan 0.000 0.444 131 L N -0.723 120.660 121.223 0.267 0.000 2.017 131 L HA -0.125 4.216 4.340 0.002 0.000 0.208 131 L C 2.295 179.500 176.870 0.559 0.000 1.073 131 L CA 1.996 57.064 54.840 0.380 0.000 0.745 131 L CB -0.534 41.751 42.059 0.376 0.000 0.894 131 L HN 0.407 nan 8.230 nan 0.000 0.432 132 L N -0.719 120.818 121.223 0.523 0.000 1.971 132 L HA -0.307 4.034 4.340 0.002 0.000 0.215 132 L C 2.660 179.632 176.870 0.171 0.000 1.072 132 L CA 2.369 57.386 54.840 0.296 0.000 0.758 132 L CB -1.277 40.923 42.059 0.236 0.000 0.889 132 L HN 0.512 nan 8.230 nan 0.000 0.433 133 H N -1.194 117.953 119.070 0.128 0.000 2.353 133 H HA -0.285 4.273 4.556 0.002 0.000 0.298 133 H C 2.145 177.550 175.328 0.128 0.000 1.103 133 H CA 2.454 58.563 56.048 0.102 0.000 1.293 133 H CB -0.346 29.477 29.762 0.102 0.000 1.372 133 H HN 0.543 nan 8.280 nan 0.000 0.501 134 F N 0.855 120.879 119.950 0.123 0.000 2.095 134 F HA -0.262 4.266 4.527 0.001 0.000 0.298 134 F C 1.898 177.699 175.800 0.002 0.000 1.104 134 F CA 1.561 59.563 58.000 0.003 0.000 1.232 134 F CB -0.867 38.076 39.000 -0.094 0.000 0.987 134 F HN 0.057 nan 8.300 nan 0.000 0.475 135 Y N 0.591 120.854 120.300 -0.062 0.000 2.263 135 Y HA -0.148 4.403 4.550 0.001 0.000 0.292 135 Y C 2.627 178.649 175.900 0.205 0.000 1.130 135 Y CA 1.358 59.454 58.100 -0.007 0.000 1.179 135 Y CB -0.982 37.451 38.460 -0.046 0.000 0.998 135 Y HN 0.117 nan 8.280 nan 0.000 0.532 136 Q N 0.133 120.003 119.800 0.118 0.000 2.135 136 Q HA -0.169 4.172 4.340 0.002 0.000 0.204 136 Q C 1.178 177.205 176.000 0.045 0.000 0.981 136 Q CA 1.297 57.145 55.803 0.075 0.000 0.856 136 Q CB -0.314 28.384 28.738 -0.068 0.000 0.902 136 Q HN 0.593 nan 8.270 nan 0.000 0.425 137 N N -1.006 117.649 118.700 -0.074 0.000 2.299 137 N HA -0.038 4.702 4.740 0.002 0.000 0.187 137 N C 0.022 175.476 175.510 -0.094 0.000 1.099 137 N CA -0.142 52.831 53.050 -0.128 0.000 0.867 137 N CB 0.122 38.458 38.487 -0.251 0.000 0.974 137 N HN 0.211 nan 8.380 nan 0.000 0.477 138 W N 3.192 124.358 121.300 -0.223 0.000 2.347 138 W HA 0.058 4.719 4.660 0.001 0.000 0.333 138 W C -0.187 176.207 176.519 -0.209 0.000 1.383 138 W CA 0.132 57.322 57.345 -0.258 0.000 1.283 138 W CB 0.394 29.685 29.460 -0.282 0.000 1.253 138 W HN -0.154 nan 8.180 nan 0.000 0.563 139 Q N 8.151 127.352 119.800 -0.998 0.000 2.348 139 Q HA 0.413 4.754 4.340 0.002 0.000 0.265 139 Q C -2.221 172.969 176.000 -1.350 0.000 0.998 139 Q CA -2.584 52.623 55.803 -0.993 0.000 0.831 139 Q CB 1.177 29.606 28.738 -0.515 0.000 1.251 139 Q HN 0.222 nan 8.270 nan 0.000 0.456 140 P HA -0.012 nan 4.420 nan 0.000 0.264 140 P C -0.166 176.758 177.300 -0.627 0.000 1.183 140 P CA 0.265 62.770 63.100 -0.991 0.000 0.763 140 P CB 0.756 32.036 31.700 -0.700 0.000 0.807 141 Q N 0.961 120.366 119.800 -0.659 0.000 2.230 141 Q HA -0.014 4.327 4.340 0.002 0.000 0.202 141 Q C 0.016 175.506 176.000 -0.851 0.000 0.963 141 Q CA 1.222 56.458 55.803 -0.944 0.000 0.866 141 Q CB 0.150 27.936 28.738 -1.585 0.000 0.931 141 Q HN 0.563 nan 8.270 nan 0.000 0.452 142 W N -0.916 120.338 121.300 -0.077 0.000 3.062 142 W HA 0.293 4.954 4.660 0.002 0.000 0.336 142 W C -0.201 176.268 176.519 -0.084 0.000 1.224 142 W CA -1.087 56.221 57.345 -0.063 0.000 1.159 142 W CB 0.275 29.715 29.460 -0.033 0.000 1.454 142 W HN -0.296 nan 8.180 nan 0.000 0.569 143 T N 1.024 115.692 114.554 0.190 0.000 2.918 143 T HA 0.307 4.658 4.350 0.002 0.000 0.302 143 T C -2.218 172.507 174.700 0.042 0.000 1.045 143 T CA -1.034 61.104 62.100 0.064 0.000 1.114 143 T CB 0.871 69.762 68.868 0.038 0.000 0.965 143 T HN -0.098 nan 8.240 nan 0.000 0.540 144 P HA 0.246 nan 4.420 nan 0.000 0.264 144 P C 1.035 178.254 177.300 -0.136 0.000 1.183 144 P CA 1.151 64.096 63.100 -0.258 0.000 0.763 144 P CB 0.182 31.534 31.700 -0.579 0.000 0.807 145 G N 2.247 111.005 108.800 -0.070 0.000 2.199 145 G HA2 -0.304 3.657 3.960 0.002 0.000 0.254 145 G HA3 -0.304 3.657 3.960 0.002 0.000 0.254 145 G C 1.041 175.973 174.900 0.053 0.000 0.982 145 G CA 0.425 45.619 45.100 0.157 0.000 0.632 145 G HN 0.680 nan 8.290 nan 0.000 0.529 146 A N -0.420 122.390 122.820 -0.016 0.000 1.887 146 A HA 0.498 4.819 4.320 0.002 0.000 0.212 146 A C 1.227 178.697 177.584 -0.190 0.000 1.198 146 A CA 1.757 53.767 52.037 -0.045 0.000 0.628 146 A CB 0.142 19.133 19.000 -0.016 0.000 0.847 146 A HN 0.401 nan 8.150 nan 0.000 0.449 147 K N -0.409 119.806 120.400 -0.307 0.000 2.422 147 K HA 0.421 4.742 4.320 0.002 0.000 0.251 147 K C -1.006 175.386 176.600 -0.348 0.000 0.933 147 K CA -0.718 55.291 56.287 -0.463 0.000 0.798 147 K CB 2.552 34.438 32.500 -1.025 0.000 1.238 147 K HN 0.241 nan 8.250 nan 0.000 0.428 148 R N 2.731 123.060 120.500 -0.285 0.000 2.196 148 R HA 0.207 4.547 4.340 0.002 0.000 0.340 148 R C -1.080 175.183 176.300 -0.061 0.000 1.043 148 R CA -0.594 55.416 56.100 -0.150 0.000 0.883 148 R CB 0.279 30.524 30.300 -0.092 0.000 1.078 148 R HN 0.388 nan 8.270 nan 0.000 0.462 149 L N 6.448 127.710 121.223 0.066 0.000 2.277 149 L HA 0.226 4.567 4.340 0.002 0.000 0.284 149 L C -1.102 175.821 176.870 0.088 0.000 1.028 149 L CA -0.739 54.184 54.840 0.137 0.000 0.835 149 L CB 0.523 42.778 42.059 0.325 0.000 1.215 149 L HN 0.557 nan 8.230 nan 0.000 0.425 150 Y N 4.972 125.156 120.300 -0.193 0.000 2.916 150 Y HA 0.274 4.825 4.550 0.002 0.000 0.344 150 Y C 0.014 175.722 175.900 -0.320 0.000 1.282 150 Y CA 0.900 58.656 58.100 -0.575 0.000 1.604 150 Y CB 0.111 38.281 38.460 -0.484 0.000 1.207 150 Y HN 0.790 nan 8.280 nan 0.000 0.561 151 A N 5.650 128.011 122.820 -0.766 0.000 2.520 151 A HA 0.383 4.704 4.320 0.002 0.000 0.298 151 A C 0.038 177.482 177.584 -0.233 0.000 1.051 151 A CA -0.920 50.934 52.037 -0.305 0.000 0.690 151 A CB 1.098 20.094 19.000 -0.005 0.000 1.281 151 A HN 0.761 nan 8.150 nan 0.000 0.402 152 N N 0.871 119.516 118.700 -0.090 0.000 2.300 152 N HA -0.118 4.623 4.740 0.002 0.000 0.179 152 N C 1.866 177.440 175.510 0.106 0.000 1.016 152 N CA 1.754 54.829 53.050 0.041 0.000 0.876 152 N CB -0.087 38.492 38.487 0.152 0.000 0.979 152 N HN 0.788 nan 8.380 nan 0.000 0.432 153 S N -0.935 114.845 115.700 0.134 0.000 2.515 153 S HA 0.045 4.516 4.470 0.002 0.000 0.231 153 S C 1.929 176.733 174.600 0.340 0.000 0.987 153 S CA 0.802 59.157 58.200 0.260 0.000 0.936 153 S CB 0.069 63.432 63.200 0.272 0.000 0.766 153 S HN 0.202 nan 8.310 nan 0.000 0.528 154 S N 1.073 116.895 115.700 0.203 0.000 2.432 154 S HA 0.284 4.755 4.470 0.002 0.000 0.203 154 S C 1.590 176.273 174.600 0.138 0.000 0.987 154 S CA 0.272 58.573 58.200 0.168 0.000 0.908 154 S CB -0.595 62.706 63.200 0.169 0.000 0.883 154 S HN 0.514 nan 8.310 nan 0.000 0.577 155 I N 1.521 122.162 120.570 0.118 0.000 2.493 155 I HA -0.001 4.170 4.170 0.002 0.000 0.254 155 I C 2.177 178.363 176.117 0.115 0.000 1.160 155 I CA 1.069 62.429 61.300 0.099 0.000 1.445 155 I CB -0.784 37.232 38.000 0.027 0.000 1.086 155 I HN 0.531 nan 8.210 nan 0.000 0.433 156 G N 1.316 110.154 108.800 0.063 0.000 2.529 156 G HA2 -0.337 3.624 3.960 0.002 0.000 0.219 156 G HA3 -0.337 3.624 3.960 0.002 0.000 0.219 156 G C 1.517 176.388 174.900 -0.048 0.000 1.177 156 G CA 1.006 46.090 45.100 -0.027 0.000 0.773 156 G HN 0.357 nan 8.290 nan 0.000 0.573 157 L N -0.068 121.169 121.223 0.024 0.000 2.056 157 L HA 0.129 4.470 4.340 0.002 0.000 0.207 157 L C 2.515 179.363 176.870 -0.037 0.000 1.078 157 L CA 1.668 56.468 54.840 -0.067 0.000 0.749 157 L CB -0.949 41.024 42.059 -0.144 0.000 0.901 157 L HN 0.311 nan 8.230 nan 0.000 0.433 158 F N 0.025 119.918 119.950 -0.095 0.000 2.115 158 F HA -0.261 4.267 4.527 0.002 0.000 0.300 158 F C 2.053 177.792 175.800 -0.102 0.000 1.092 158 F CA 2.035 59.977 58.000 -0.098 0.000 1.245 158 F CB -0.611 38.339 39.000 -0.085 0.000 0.995 158 F HN 0.144 nan 8.300 nan 0.000 0.481 159 G N -0.826 107.839 108.800 -0.226 0.000 2.408 159 G HA2 -0.075 3.886 3.960 0.002 0.000 0.215 159 G HA3 -0.075 3.886 3.960 0.002 0.000 0.215 159 G C 1.694 176.456 174.900 -0.230 0.000 1.156 159 G CA 0.499 45.438 45.100 -0.267 0.000 0.793 159 G HN 0.604 nan 8.290 nan 0.000 0.535 160 A N 0.398 123.043 122.820 -0.291 0.000 2.014 160 A HA 0.230 4.551 4.320 0.002 0.000 0.218 160 A C 2.310 179.733 177.584 -0.268 0.000 1.163 160 A CA 0.843 52.721 52.037 -0.264 0.000 0.652 160 A CB -0.223 18.592 19.000 -0.308 0.000 0.808 160 A HN 0.350 nan 8.150 nan 0.000 0.449 161 L N -1.325 119.710 121.223 -0.313 0.000 2.270 161 L HA 0.027 4.368 4.340 0.002 0.000 0.210 161 L C 2.922 179.510 176.870 -0.471 0.000 1.104 161 L CA 0.683 55.333 54.840 -0.317 0.000 0.804 161 L CB -0.446 41.479 42.059 -0.223 0.000 0.937 161 L HN 0.371 nan 8.230 nan 0.000 0.450 162 A N 0.581 123.049 122.820 -0.586 0.000 1.898 162 A HA -0.139 4.182 4.320 0.002 0.000 0.216 162 A C 2.248 179.603 177.584 -0.381 0.000 1.181 162 A CA 1.811 53.451 52.037 -0.662 0.000 0.620 162 A CB -0.756 17.668 19.000 -0.960 0.000 0.819 162 A HN 0.293 nan 8.150 nan 0.000 0.442 163 V N -2.977 116.785 119.914 -0.254 0.000 3.217 163 V HA -0.066 4.055 4.120 0.002 0.000 0.264 163 V C 1.819 177.844 176.094 -0.114 0.000 1.135 163 V CA 1.493 63.696 62.300 -0.161 0.000 1.142 163 V CB -0.682 31.075 31.823 -0.111 0.000 0.754 163 V HN 0.294 nan 8.190 nan 0.000 0.484 164 K N 1.243 121.578 120.400 -0.109 0.000 2.044 164 K HA -0.110 4.211 4.320 0.002 0.000 0.210 164 K C 0.419 177.019 176.600 -0.001 0.000 1.049 164 K CA 2.136 58.398 56.287 -0.042 0.000 0.927 164 K CB -1.969 30.540 32.500 0.016 0.000 0.713 164 K HN 0.457 nan 8.250 nan 0.000 0.443 165 P HA -0.160 nan 4.420 nan 0.000 0.217 165 P C 1.561 178.862 177.300 0.001 0.000 1.148 165 P CA 1.760 64.882 63.100 0.036 0.000 0.828 165 P CB -0.087 31.653 31.700 0.067 0.000 0.783 166 S N -1.126 114.559 115.700 -0.025 0.000 2.402 166 S HA -0.112 4.358 4.470 0.002 0.000 0.233 166 S C 1.894 176.476 174.600 -0.030 0.000 1.030 166 S CA 1.353 59.532 58.200 -0.035 0.000 1.003 166 S CB -1.774 61.390 63.200 -0.060 0.000 0.813 166 S HN 0.324 nan 8.310 nan 0.000 0.477 167 G N 0.670 109.453 108.800 -0.027 0.000 2.155 167 G HA2 -0.276 3.685 3.960 0.002 0.000 0.257 167 G HA3 -0.276 3.685 3.960 0.002 0.000 0.257 167 G C -0.039 174.840 174.900 -0.034 0.000 0.983 167 G CA 0.801 45.885 45.100 -0.026 0.000 0.676 167 G HN 0.599 nan 8.290 nan 0.000 0.528 168 M N 0.578 120.151 119.600 -0.045 0.000 2.777 168 M HA 0.585 5.066 4.480 0.002 0.000 0.307 168 M C 1.033 177.303 176.300 -0.051 0.000 1.228 168 M CA -0.378 54.893 55.300 -0.048 0.000 0.871 168 M CB 1.923 34.487 32.600 -0.060 0.000 1.721 168 M HN 0.397 nan 8.290 nan 0.000 0.487 169 S N -0.247 115.427 115.700 -0.042 0.000 2.584 169 S HA 0.049 4.520 4.470 0.002 0.000 0.270 169 S C 0.705 175.301 174.600 -0.006 0.000 1.346 169 S CA -0.355 57.830 58.200 -0.026 0.000 1.018 169 S CB 0.316 63.503 63.200 -0.020 0.000 0.899 169 S HN 0.759 nan 8.310 nan 0.000 0.542 170 Y N 1.084 121.310 120.300 -0.124 0.000 2.114 170 Y HA -0.231 4.320 4.550 0.002 0.000 0.282 170 Y C 2.602 178.433 175.900 -0.113 0.000 1.165 170 Y CA 2.389 60.410 58.100 -0.130 0.000 1.148 170 Y CB -0.334 38.038 38.460 -0.147 0.000 0.972 170 Y HN 0.985 nan 8.280 nan 0.000 0.504 171 E N 0.069 120.317 120.200 0.079 0.000 2.058 171 E HA -0.313 4.038 4.350 0.002 0.000 0.194 171 E C 2.227 178.769 176.600 -0.097 0.000 0.997 171 E CA 1.669 58.060 56.400 -0.016 0.000 0.801 171 E CB -0.328 29.380 29.700 0.014 0.000 0.746 171 E HN 0.697 nan 8.360 nan 0.000 0.450 172 E N -0.174 119.980 120.200 -0.077 0.000 2.051 172 E HA -0.219 4.132 4.350 0.002 0.000 0.192 172 E C 2.021 178.547 176.600 -0.124 0.000 0.991 172 E CA 1.036 57.385 56.400 -0.084 0.000 0.799 172 E CB -0.230 29.436 29.700 -0.057 0.000 0.748 172 E HN 0.368 nan 8.360 nan 0.000 0.449 173 A N 0.970 123.699 122.820 -0.152 0.000 1.892 173 A HA -0.277 4.044 4.320 0.002 0.000 0.218 173 A C 2.156 179.598 177.584 -0.236 0.000 1.188 173 A CA 2.159 54.085 52.037 -0.185 0.000 0.631 173 A CB -0.702 18.173 19.000 -0.209 0.000 0.822 173 A HN 0.437 nan 8.150 nan 0.000 0.447 174 M N -0.035 119.352 119.600 -0.355 0.000 2.065 174 M HA -0.139 4.342 4.480 0.002 0.000 0.259 174 M C 2.313 178.484 176.300 -0.215 0.000 1.069 174 M CA 2.882 57.974 55.300 -0.347 0.000 1.110 174 M CB -0.968 31.360 32.600 -0.453 0.000 1.328 174 M HN 0.543 nan 8.290 nan 0.000 0.405 175 T N -0.715 113.723 114.554 -0.194 0.000 2.746 175 T HA -0.150 4.201 4.350 0.002 0.000 0.267 175 T C 2.018 176.640 174.700 -0.130 0.000 1.039 175 T CA 1.836 63.833 62.100 -0.171 0.000 1.142 175 T CB -0.177 68.595 68.868 -0.160 0.000 0.866 175 T HN 0.559 nan 8.240 nan 0.000 0.444 176 R N -0.658 119.778 120.500 -0.108 0.000 2.140 176 R HA 0.288 4.629 4.340 0.002 0.000 0.213 176 R C 2.755 179.015 176.300 -0.066 0.000 1.059 176 R CA 0.627 56.680 56.100 -0.078 0.000 1.000 176 R CB 0.035 30.295 30.300 -0.067 0.000 0.910 176 R HN 0.276 nan 8.270 nan 0.000 0.455 177 R N -0.581 119.873 120.500 -0.077 0.000 2.223 177 R HA 0.094 4.435 4.340 0.002 0.000 0.198 177 R C 1.591 177.877 176.300 -0.022 0.000 0.984 177 R CA 0.394 56.463 56.100 -0.052 0.000 1.018 177 R CB 0.606 30.866 30.300 -0.066 0.000 0.945 177 R HN -0.007 nan 8.270 nan 0.000 0.479 178 V N -0.622 119.278 119.914 -0.023 0.000 2.950 178 V HA 0.028 4.149 4.120 0.002 0.000 0.231 178 V C 1.707 177.828 176.094 0.045 0.000 1.205 178 V CA 0.488 62.818 62.300 0.051 0.000 1.239 178 V CB -0.050 31.834 31.823 0.100 0.000 1.050 178 V HN 0.101 nan 8.190 nan 0.000 0.498 179 L N -0.128 121.073 121.223 -0.037 0.000 2.027 179 L HA -0.182 4.159 4.340 0.002 0.000 0.206 179 L C 2.592 179.407 176.870 -0.092 0.000 1.074 179 L CA 1.752 56.537 54.840 -0.092 0.000 0.745 179 L CB -0.706 41.206 42.059 -0.244 0.000 0.898 179 L HN 0.376 nan 8.230 nan 0.000 0.433 180 Q N -0.057 119.684 119.800 -0.100 0.000 2.050 180 Q HA -0.166 4.175 4.340 0.002 0.000 0.202 180 Q C -0.129 175.847 176.000 -0.039 0.000 0.980 180 Q CA 1.594 57.347 55.803 -0.082 0.000 0.840 180 Q CB -1.036 27.654 28.738 -0.081 0.000 0.898 180 Q HN 0.414 nan 8.270 nan 0.000 0.424 181 P HA -0.145 nan 4.420 nan 0.000 0.216 181 P C 0.735 178.047 177.300 0.020 0.000 1.150 181 P CA 1.162 64.264 63.100 0.004 0.000 0.837 181 P CB 0.069 31.778 31.700 0.015 0.000 0.786 182 L N -1.983 119.266 121.223 0.044 0.000 2.592 182 L HA 0.138 4.479 4.340 0.002 0.000 0.227 182 L C 0.210 177.111 176.870 0.053 0.000 1.127 182 L CA 0.102 54.986 54.840 0.073 0.000 0.884 182 L CB -0.577 41.579 42.059 0.163 0.000 1.065 182 L HN -0.095 nan 8.230 nan 0.000 0.457 183 K N 0.107 120.514 120.400 0.012 0.000 3.161 183 K HA -0.171 4.150 4.320 0.002 0.000 0.270 183 K C -0.552 176.046 176.600 -0.004 0.000 1.115 183 K CA 0.251 56.535 56.287 -0.005 0.000 0.789 183 K CB -1.317 31.189 32.500 0.010 0.000 1.256 183 K HN 0.010 nan 8.250 nan 0.000 0.492 184 L N 0.127 121.328 121.223 -0.038 0.000 2.536 184 L HA 0.264 4.605 4.340 0.002 0.000 0.242 184 L C 1.502 178.245 176.870 -0.212 0.000 1.280 184 L CA 0.707 55.506 54.840 -0.069 0.000 1.221 184 L CB 0.060 42.089 42.059 -0.051 0.000 1.449 184 L HN 0.353 nan 8.230 nan 0.000 0.405 185 A N -0.023 122.709 122.820 -0.146 0.000 2.209 185 A HA -0.053 4.268 4.320 0.002 0.000 0.212 185 A C 1.135 178.405 177.584 -0.525 0.000 1.158 185 A CA 0.907 52.748 52.037 -0.327 0.000 0.742 185 A CB -0.504 18.352 19.000 -0.240 0.000 0.790 185 A HN 0.637 nan 8.150 nan 0.000 0.472 186 H N -0.617 118.279 119.070 -0.289 0.000 2.528 186 H HA 0.229 4.786 4.556 0.002 0.000 0.256 186 H C -0.901 174.229 175.328 -0.330 0.000 1.204 186 H CA 0.027 55.981 56.048 -0.156 0.000 0.955 186 H CB 0.363 30.123 29.762 -0.003 0.000 1.817 186 H HN 0.177 nan 8.280 nan 0.000 0.579 187 T N 0.954 115.080 114.554 -0.713 0.000 2.881 187 T HA 0.337 4.688 4.350 0.002 0.000 0.290 187 T C -1.095 173.039 174.700 -0.943 0.000 1.000 187 T CA -0.506 61.235 62.100 -0.600 0.000 0.978 187 T CB 1.524 70.118 68.868 -0.455 0.000 0.997 187 T HN 0.270 nan 8.240 nan 0.000 0.443 188 W N 2.177 123.284 121.300 -0.322 0.000 3.167 188 W HA 0.542 5.203 4.660 0.002 0.000 0.324 188 W C 0.659 176.982 176.519 -0.327 0.000 1.230 188 W CA -0.916 56.247 57.345 -0.305 0.000 1.184 188 W CB 0.909 30.193 29.460 -0.293 0.000 1.414 188 W HN 0.428 nan 8.180 nan 0.000 0.551 189 I N 0.470 121.030 120.570 -0.016 0.000 2.296 189 I HA -0.001 4.170 4.170 0.002 0.000 0.242 189 I C 0.567 176.647 176.117 -0.060 0.000 1.087 189 I CA 0.969 62.228 61.300 -0.067 0.000 1.393 189 I CB -0.614 37.353 38.000 -0.055 0.000 1.093 189 I HN 0.245 nan 8.210 nan 0.000 0.421 190 T N 3.441 117.985 114.554 -0.016 0.000 2.749 190 T HA 0.386 4.737 4.350 0.002 0.000 0.287 190 T C -0.103 174.474 174.700 -0.206 0.000 0.970 190 T CA -0.315 61.730 62.100 -0.093 0.000 0.980 190 T CB 2.172 70.995 68.868 -0.075 0.000 0.924 190 T HN -0.169 nan 8.240 nan 0.000 0.456 191 V N 6.801 126.505 119.914 -0.349 0.000 2.439 191 V HA 0.192 4.313 4.120 0.002 0.000 0.271 191 V C -1.904 173.840 176.094 -0.584 0.000 1.040 191 V CA -1.678 60.237 62.300 -0.642 0.000 1.002 191 V CB -0.027 31.420 31.823 -0.626 0.000 1.000 191 V HN 0.697 nan 8.190 nan 0.000 0.477 192 P HA 0.100 nan 4.420 nan 0.000 0.269 192 P C 0.810 177.892 177.300 -0.363 0.000 1.215 192 P CA -0.295 62.480 63.100 -0.542 0.000 0.780 192 P CB 0.506 31.806 31.700 -0.666 0.000 0.898 193 Q N 1.852 121.520 119.800 -0.220 0.000 2.197 193 Q HA -0.174 4.167 4.340 0.002 0.000 0.207 193 Q C 1.240 177.166 176.000 -0.123 0.000 0.984 193 Q CA 1.605 57.330 55.803 -0.130 0.000 0.869 193 Q CB -0.755 27.935 28.738 -0.081 0.000 0.906 193 Q HN 0.614 nan 8.270 nan 0.000 0.426 194 N N -0.069 118.539 118.700 -0.153 0.000 2.461 194 N HA -0.079 4.662 4.740 0.002 0.000 0.188 194 N C 0.697 176.130 175.510 -0.127 0.000 1.134 194 N CA 0.389 53.371 53.050 -0.113 0.000 0.878 194 N CB 0.275 38.706 38.487 -0.093 0.000 0.972 194 N HN 0.096 nan 8.380 nan 0.000 0.456 195 E N 0.545 120.617 120.200 -0.213 0.000 2.460 195 E HA 0.072 4.423 4.350 0.002 0.000 0.200 195 E C 1.640 178.164 176.600 -0.127 0.000 1.011 195 E CA 0.069 56.346 56.400 -0.204 0.000 0.912 195 E CB 0.116 29.555 29.700 -0.436 0.000 0.953 195 E HN 0.387 nan 8.360 nan 0.000 0.494 196 Q N 0.939 120.683 119.800 -0.094 0.000 2.135 196 Q HA -0.178 4.163 4.340 0.002 0.000 0.204 196 Q C 1.884 177.924 176.000 0.066 0.000 0.981 196 Q CA 1.287 57.103 55.803 0.022 0.000 0.856 196 Q CB -0.340 28.422 28.738 0.041 0.000 0.902 196 Q HN 0.426 nan 8.270 nan 0.000 0.425 197 K N 0.351 120.759 120.400 0.014 0.000 2.218 197 K HA -0.165 4.156 4.320 0.002 0.000 0.205 197 K C 0.886 177.416 176.600 -0.118 0.000 1.046 197 K CA 1.646 57.903 56.287 -0.050 0.000 0.933 197 K CB 0.004 32.454 32.500 -0.085 0.000 0.728 197 K HN 0.012 nan 8.250 nan 0.000 0.454 198 D N -0.626 119.758 120.400 -0.026 0.000 2.349 198 D HA -0.021 4.620 4.640 0.002 0.000 0.214 198 D C -0.661 175.684 176.300 0.075 0.000 1.063 198 D CA 0.101 54.102 54.000 0.001 0.000 0.847 198 D CB 0.117 40.940 40.800 0.038 0.000 0.933 198 D HN 0.153 nan 8.370 nan 0.000 0.513 199 Y N 2.440 122.695 120.300 -0.075 0.000 2.452 199 Y HA 0.489 5.040 4.550 0.001 0.000 0.348 199 Y C 0.166 176.038 175.900 -0.046 0.000 0.985 199 Y CA -1.885 56.140 58.100 -0.125 0.000 1.214 199 Y CB -0.202 38.121 38.460 -0.228 0.000 1.136 199 Y HN -0.143 nan 8.280 nan 0.000 0.523 200 A N 5.761 128.731 122.820 0.249 0.000 2.475 200 A HA 0.154 4.475 4.320 0.002 0.000 0.239 200 A C -0.750 176.936 177.584 0.170 0.000 1.087 200 A CA -0.104 52.058 52.037 0.208 0.000 0.779 200 A CB 0.160 19.224 19.000 0.108 0.000 1.036 200 A HN 0.868 nan 8.150 nan 0.000 0.506 201 W N -0.619 120.738 121.300 0.095 0.000 2.512 201 W HA 0.529 5.189 4.660 0.001 0.000 0.335 201 W C 0.716 176.923 176.519 -0.519 0.000 1.088 201 W CA 0.420 57.613 57.345 -0.253 0.000 1.236 201 W CB 1.530 30.680 29.460 -0.517 0.000 1.307 201 W HN 0.948 nan 8.180 nan 0.000 0.567 202 G N 0.867 109.440 108.800 -0.379 0.000 2.502 202 G HA2 0.556 4.517 3.960 0.002 0.000 0.305 202 G HA3 0.556 4.517 3.960 0.002 0.000 0.305 202 G C -2.182 172.330 174.900 -0.647 0.000 1.190 202 G CA -0.488 44.186 45.100 -0.710 0.000 0.933 202 G HN 0.417 nan 8.290 nan 0.000 0.503 203 Y N -0.431 119.816 120.300 -0.089 0.000 2.373 203 Y HA 0.432 4.983 4.550 0.002 0.000 0.327 203 Y C 0.327 176.228 175.900 0.002 0.000 1.036 203 Y CA -0.767 57.317 58.100 -0.026 0.000 1.265 203 Y CB 1.881 40.322 38.460 -0.032 0.000 1.108 203 Y HN 0.450 nan 8.280 nan 0.000 0.471 204 R N 4.022 124.582 120.500 0.100 0.000 2.275 204 R HA 0.225 4.566 4.340 0.002 0.000 0.326 204 R C -0.330 176.017 176.300 0.077 0.000 0.973 204 R CA -0.323 55.827 56.100 0.083 0.000 0.854 204 R CB 0.410 30.747 30.300 0.062 0.000 1.156 204 R HN 0.890 nan 8.270 nan 0.000 0.487 205 E N 2.655 122.903 120.200 0.079 0.000 2.210 205 E HA -0.270 4.081 4.350 0.002 0.000 0.201 205 E C 0.387 177.025 176.600 0.064 0.000 1.339 205 E CA 0.634 57.070 56.400 0.060 0.000 0.699 205 E CB -1.859 27.865 29.700 0.040 0.000 1.126 205 E HN 1.080 nan 8.360 nan 0.000 0.355 206 G N 0.238 109.098 108.800 0.101 0.000 2.184 206 G HA2 -0.425 3.536 3.960 0.002 0.000 0.264 206 G HA3 -0.425 3.536 3.960 0.002 0.000 0.264 206 G C 0.212 175.203 174.900 0.153 0.000 0.975 206 G CA 0.912 46.075 45.100 0.105 0.000 0.642 206 G HN 0.770 nan 8.290 nan 0.000 0.536 207 K N 1.313 121.788 120.400 0.125 0.000 2.164 207 K HA 0.707 5.028 4.320 0.002 0.000 0.258 207 K C -2.655 173.907 176.600 -0.064 0.000 0.951 207 K CA -2.379 53.925 56.287 0.028 0.000 0.844 207 K CB 2.396 34.896 32.500 0.000 0.000 1.099 207 K HN 0.031 nan 8.250 nan 0.000 0.435 208 P HA 0.178 nan 4.420 nan 0.000 0.292 208 P C -1.170 176.020 177.300 -0.182 0.000 1.287 208 P CA -0.585 62.233 63.100 -0.471 0.000 0.800 208 P CB 1.252 32.527 31.700 -0.708 0.000 0.945 209 V N 0.825 120.716 119.914 -0.037 0.000 3.007 209 V HA 0.652 4.772 4.120 0.002 0.000 0.311 209 V C -0.808 175.386 176.094 0.167 0.000 1.120 209 V CA -0.821 61.551 62.300 0.121 0.000 0.980 209 V CB 1.944 33.819 31.823 0.087 0.000 1.033 209 V HN 0.595 nan 8.190 nan 0.000 0.429 210 H N 0.124 119.291 119.070 0.160 0.000 2.821 210 H HA 0.692 5.249 4.556 0.001 0.000 0.373 210 H C -0.783 174.604 175.328 0.098 0.000 1.165 210 H CA -1.159 54.907 56.048 0.030 0.000 1.154 210 H CB 2.367 31.959 29.762 -0.284 0.000 1.765 210 H HN 0.723 nan 8.280 nan 0.000 0.549 211 V N 2.317 122.379 119.914 0.246 0.000 2.694 211 V HA -0.049 4.072 4.120 0.002 0.000 0.306 211 V C 0.199 176.389 176.094 0.160 0.000 1.054 211 V CA 0.398 62.810 62.300 0.187 0.000 1.161 211 V CB 0.723 32.659 31.823 0.189 0.000 0.916 211 V HN 0.691 nan 8.190 nan 0.000 0.490 212 S N 5.383 121.168 115.700 0.141 0.000 2.616 212 S HA 0.485 4.955 4.470 0.002 0.000 0.277 212 S C -2.212 172.461 174.600 0.121 0.000 1.234 212 S CA -0.938 57.332 58.200 0.116 0.000 1.028 212 S CB 0.914 64.169 63.200 0.091 0.000 0.988 212 S HN 0.718 nan 8.310 nan 0.000 0.522 213 P HA 0.362 nan 4.420 nan 0.000 0.264 213 P C -0.042 177.305 177.300 0.078 0.000 1.183 213 P CA 0.170 63.307 63.100 0.061 0.000 0.763 213 P CB 0.175 31.894 31.700 0.032 0.000 0.807 214 G N 0.903 109.750 108.800 0.079 0.000 2.660 214 G HA2 0.321 4.282 3.960 0.002 0.000 0.290 214 G HA3 0.321 4.282 3.960 0.002 0.000 0.290 214 G C -1.481 173.425 174.900 0.011 0.000 1.432 214 G CA -0.588 44.556 45.100 0.072 0.000 0.807 214 G HN 0.288 nan 8.290 nan 0.000 0.485 215 Q N 0.504 120.302 119.800 -0.005 0.000 2.263 215 Q HA 0.178 4.519 4.340 0.002 0.000 0.289 215 Q C 1.114 177.074 176.000 -0.066 0.000 1.061 215 Q CA 0.384 56.166 55.803 -0.036 0.000 0.927 215 Q CB 0.542 29.264 28.738 -0.026 0.000 1.154 215 Q HN 0.702 nan 8.270 nan 0.000 0.378 216 L N 1.467 122.608 121.223 -0.137 0.000 4.496 216 L HA -0.344 3.997 4.340 0.002 0.000 0.419 216 L C 0.988 177.618 176.870 -0.400 0.000 1.139 216 L CA 0.699 55.399 54.840 -0.233 0.000 0.975 216 L CB -1.600 40.373 42.059 -0.143 0.000 2.099 216 L HN 0.591 nan 8.230 nan 0.000 0.818 217 D N 0.784 120.916 120.400 -0.446 0.000 2.123 217 D HA -0.158 4.483 4.640 0.002 0.000 0.196 217 D C 1.975 177.832 176.300 -0.739 0.000 0.992 217 D CA 1.601 55.060 54.000 -0.901 0.000 0.833 217 D CB -0.144 40.355 40.800 -0.501 0.000 0.954 217 D HN 0.480 nan 8.370 nan 0.000 0.455 218 A N 0.800 123.361 122.820 -0.433 0.000 1.908 218 A HA -0.222 4.099 4.320 0.002 0.000 0.218 218 A C 2.146 179.519 177.584 -0.351 0.000 1.181 218 A CA 1.962 53.827 52.037 -0.287 0.000 0.627 218 A CB -0.729 18.184 19.000 -0.146 0.000 0.818 218 A HN 0.214 nan 8.150 nan 0.000 0.445 219 E N -0.273 119.534 120.200 -0.655 0.000 2.106 219 E HA 0.043 4.394 4.350 0.002 0.000 0.192 219 E C 2.048 178.470 176.600 -0.297 0.000 0.984 219 E CA 1.361 57.319 56.400 -0.736 0.000 0.806 219 E CB -0.260 28.954 29.700 -0.811 0.000 0.750 219 E HN 0.607 nan 8.360 nan 0.000 0.458 220 A N -0.478 122.140 122.820 -0.336 0.000 1.973 220 A HA 0.080 4.401 4.320 0.002 0.000 0.210 220 A C 0.906 178.485 177.584 -0.008 0.000 1.200 220 A CA 0.860 52.813 52.037 -0.139 0.000 0.707 220 A CB -0.019 18.971 19.000 -0.016 0.000 0.862 220 A HN 0.449 nan 8.150 nan 0.000 0.461 221 Y N -4.846 115.450 120.300 -0.007 0.000 3.159 221 Y HA 0.417 4.967 4.550 0.001 0.000 0.294 221 Y C 0.875 176.760 175.900 -0.024 0.000 1.027 221 Y CA -0.257 57.850 58.100 0.011 0.000 1.298 221 Y CB -0.412 38.072 38.460 0.040 0.000 1.336 221 Y HN 0.011 nan 8.280 nan 0.000 0.597 222 G N 0.812 109.491 108.800 -0.201 0.000 3.126 222 G HA2 0.348 4.309 3.960 0.002 0.000 0.224 222 G HA3 0.348 4.309 3.960 0.002 0.000 0.224 222 G C -0.130 174.679 174.900 -0.151 0.000 1.142 222 G CA 0.095 45.103 45.100 -0.153 0.000 0.759 222 G HN 0.104 nan 8.290 nan 0.000 0.550 223 V N 0.671 120.479 119.914 -0.177 0.000 2.614 223 V HA 0.364 4.485 4.120 0.002 0.000 0.291 223 V C -0.059 175.885 176.094 -0.250 0.000 1.049 223 V CA -0.128 62.003 62.300 -0.283 0.000 1.038 223 V CB 1.227 32.747 31.823 -0.505 0.000 0.980 223 V HN 0.180 nan 8.190 nan 0.000 0.481 224 K N 2.373 122.607 120.400 -0.276 0.000 2.375 224 K HA 0.805 5.126 4.320 0.002 0.000 0.249 224 K C -0.697 175.793 176.600 -0.183 0.000 0.942 224 K CA -0.306 55.829 56.287 -0.255 0.000 0.806 224 K CB 2.144 34.401 32.500 -0.405 0.000 1.227 224 K HN 0.705 nan 8.250 nan 0.000 0.430 225 S N 0.251 115.916 115.700 -0.060 0.000 2.567 225 S HA 0.477 4.948 4.470 0.002 0.000 0.270 225 S C -1.339 173.360 174.600 0.166 0.000 1.152 225 S CA -0.772 57.433 58.200 0.007 0.000 0.835 225 S CB 0.920 64.090 63.200 -0.049 0.000 1.115 225 S HN 0.640 nan 8.310 nan 0.000 0.459 226 S N 1.183 116.973 115.700 0.150 0.000 2.707 226 S HA 0.489 4.960 4.470 0.002 0.000 0.276 226 S C 1.547 176.241 174.600 0.156 0.000 1.179 226 S CA -0.094 58.217 58.200 0.185 0.000 0.992 226 S CB 0.612 63.831 63.200 0.032 0.000 1.030 226 S HN 1.121 nan 8.310 nan 0.000 0.554 227 V N -0.070 119.932 119.914 0.146 0.000 2.515 227 V HA -0.096 4.025 4.120 0.002 0.000 0.250 227 V C 2.137 178.291 176.094 0.100 0.000 1.058 227 V CA 1.324 63.708 62.300 0.141 0.000 1.064 227 V CB -1.415 30.504 31.823 0.160 0.000 0.675 227 V HN 0.833 nan 8.190 nan 0.000 0.461 228 I N 0.671 121.180 120.570 -0.101 0.000 2.315 228 I HA -0.178 3.993 4.170 0.002 0.000 0.248 228 I C 2.316 178.458 176.117 0.043 0.000 1.117 228 I CA 1.754 62.951 61.300 -0.171 0.000 1.404 228 I CB -0.448 37.307 38.000 -0.409 0.000 1.071 228 I HN 0.277 nan 8.210 nan 0.000 0.419 229 D N 0.443 120.878 120.400 0.059 0.000 2.097 229 D HA -0.130 4.511 4.640 0.002 0.000 0.197 229 D C 2.261 178.702 176.300 0.234 0.000 0.984 229 D CA 1.172 55.248 54.000 0.126 0.000 0.826 229 D CB -0.079 40.771 40.800 0.083 0.000 0.973 229 D HN 0.077 nan 8.370 nan 0.000 0.460 230 M N 0.472 120.222 119.600 0.250 0.000 2.159 230 M HA -0.052 4.429 4.480 0.002 0.000 0.263 230 M C 2.238 178.736 176.300 0.329 0.000 1.063 230 M CA 0.903 56.412 55.300 0.348 0.000 1.110 230 M CB -1.195 31.577 32.600 0.286 0.000 1.374 230 M HN -0.002 nan 8.290 nan 0.000 0.411 231 A N 0.068 123.056 122.820 0.279 0.000 1.902 231 A HA -0.159 4.162 4.320 0.002 0.000 0.217 231 A C 2.359 180.043 177.584 0.167 0.000 1.181 231 A CA 1.509 53.692 52.037 0.244 0.000 0.623 231 A CB -0.577 18.655 19.000 0.387 0.000 0.818 231 A HN 0.446 nan 8.150 nan 0.000 0.443 232 R N -1.603 119.009 120.500 0.186 0.000 2.081 232 R HA -0.170 4.171 4.340 0.002 0.000 0.235 232 R C 2.165 178.544 176.300 0.131 0.000 1.131 232 R CA 1.483 57.661 56.100 0.131 0.000 0.960 232 R CB -0.385 30.000 30.300 0.142 0.000 0.856 232 R HN 0.862 nan 8.270 nan 0.000 0.436 233 W N 0.837 122.156 121.300 0.030 0.000 2.358 233 W HA -0.195 4.466 4.660 0.002 0.000 0.303 233 W C 1.403 177.882 176.519 -0.067 0.000 1.208 233 W CA 1.264 58.608 57.345 -0.000 0.000 1.274 233 W CB 0.049 29.548 29.460 0.066 0.000 1.138 233 W HN -0.082 nan 8.180 nan 0.000 0.515 234 V N 0.902 120.756 119.914 -0.099 0.000 2.379 234 V HA -0.290 3.831 4.120 0.002 0.000 0.245 234 V C 2.345 178.089 176.094 -0.583 0.000 1.044 234 V CA 1.993 64.060 62.300 -0.388 0.000 1.036 234 V CB -0.851 30.867 31.823 -0.174 0.000 0.664 234 V HN 0.185 nan 8.190 nan 0.000 0.453 235 Q N -0.277 119.334 119.800 -0.315 0.000 2.079 235 Q HA -0.151 4.190 4.340 0.002 0.000 0.200 235 Q C 2.423 178.215 176.000 -0.347 0.000 0.974 235 Q CA 1.709 57.333 55.803 -0.298 0.000 0.840 235 Q CB -0.368 28.281 28.738 -0.149 0.000 0.898 235 Q HN 0.668 nan 8.270 nan 0.000 0.430 236 A N 1.221 123.855 122.820 -0.310 0.000 1.933 236 A HA -0.191 4.130 4.320 0.002 0.000 0.218 236 A C 1.703 179.021 177.584 -0.444 0.000 1.175 236 A CA 1.490 53.347 52.037 -0.299 0.000 0.628 236 A CB -0.419 18.447 19.000 -0.223 0.000 0.814 236 A HN 0.343 nan 8.150 nan 0.000 0.444 237 N N -1.504 116.773 118.700 -0.704 0.000 2.424 237 N HA 0.029 4.770 4.740 0.002 0.000 0.178 237 N C 1.670 176.708 175.510 -0.786 0.000 1.060 237 N CA 0.878 53.489 53.050 -0.731 0.000 0.901 237 N CB -0.003 37.958 38.487 -0.876 0.000 0.979 237 N HN 0.595 nan 8.380 nan 0.000 0.451 238 M N 0.372 119.351 119.600 -1.035 0.000 2.200 238 M HA -0.070 4.411 4.480 0.002 0.000 0.265 238 M C -0.565 175.531 176.300 -0.340 0.000 1.066 238 M CA 1.364 56.217 55.300 -0.746 0.000 1.127 238 M CB 0.485 32.643 32.600 -0.737 0.000 1.379 238 M HN -0.192 nan 8.290 nan 0.000 0.420 239 D N -0.379 119.839 120.400 -0.304 0.000 2.365 239 D HA 0.320 4.961 4.640 0.002 0.000 0.235 239 D C -0.809 175.403 176.300 -0.148 0.000 1.368 239 D CA -0.015 53.875 54.000 -0.183 0.000 1.001 239 D CB 1.280 42.000 40.800 -0.133 0.000 1.364 239 D HN 0.186 nan 8.370 nan 0.000 0.577 240 A N 2.461 125.194 122.820 -0.145 0.000 2.411 240 A HA 0.181 4.502 4.320 0.002 0.000 0.251 240 A C 1.747 179.267 177.584 -0.107 0.000 1.317 240 A CA 0.535 52.501 52.037 -0.119 0.000 0.904 240 A CB -0.323 18.605 19.000 -0.120 0.000 0.993 240 A HN 0.471 nan 8.150 nan 0.000 0.504 241 S N -0.548 115.071 115.700 -0.135 0.000 2.423 241 S HA -0.165 4.306 4.470 0.002 0.000 0.231 241 S C 1.037 175.399 174.600 -0.396 0.000 1.014 241 S CA 1.416 59.461 58.200 -0.259 0.000 0.965 241 S CB -0.619 62.401 63.200 -0.301 0.000 0.785 241 S HN 0.688 nan 8.310 nan 0.000 0.495 242 H N 0.295 119.327 119.070 -0.063 0.000 2.507 242 H HA 0.495 5.052 4.556 0.001 0.000 0.294 242 H C -0.632 174.671 175.328 -0.042 0.000 1.064 242 H CA -0.314 55.705 56.048 -0.049 0.000 1.138 242 H CB 0.225 29.958 29.762 -0.048 0.000 1.515 242 H HN 0.191 nan 8.280 nan 0.000 0.547 243 V N 2.340 122.260 119.914 0.010 0.000 2.389 243 V HA -0.025 4.096 4.120 0.002 0.000 0.264 243 V C 0.963 177.054 176.094 -0.005 0.000 1.049 243 V CA -0.210 62.093 62.300 0.005 0.000 0.932 243 V CB 1.374 33.188 31.823 -0.014 0.000 1.011 243 V HN 0.502 nan 8.190 nan 0.000 0.475 244 Q N 2.437 122.241 119.800 0.008 0.000 2.167 244 Q HA -0.077 4.264 4.340 0.002 0.000 0.202 244 Q C 0.550 176.547 176.000 -0.006 0.000 0.970 244 Q CA 0.789 56.592 55.803 -0.000 0.000 0.855 244 Q CB 0.084 28.826 28.738 0.005 0.000 0.911 244 Q HN 0.815 nan 8.270 nan 0.000 0.438 245 E N 1.095 121.294 120.200 -0.002 0.000 2.105 245 E HA 0.139 4.490 4.350 0.002 0.000 0.285 245 E C 0.294 176.891 176.600 -0.005 0.000 1.055 245 E CA -0.181 56.217 56.400 -0.002 0.000 0.843 245 E CB 0.914 30.615 29.700 0.001 0.000 1.067 245 E HN -0.115 nan 8.360 nan 0.000 0.398 246 K N 1.315 121.711 120.400 -0.008 0.000 2.097 246 K HA -0.116 4.205 4.320 0.002 0.000 0.206 246 K C 1.827 178.425 176.600 -0.004 0.000 1.049 246 K CA 1.706 57.986 56.287 -0.010 0.000 0.933 246 K CB -0.203 32.290 32.500 -0.011 0.000 0.717 246 K HN 0.679 nan 8.250 nan 0.000 0.442 247 T N -0.883 113.672 114.554 0.002 0.000 2.962 247 T HA -0.066 4.285 4.350 0.002 0.000 0.270 247 T C 1.642 176.352 174.700 0.017 0.000 1.088 247 T CA 0.753 62.859 62.100 0.009 0.000 1.127 247 T CB -0.074 68.799 68.868 0.008 0.000 0.883 247 T HN 0.123 nan 8.240 nan 0.000 0.493 248 L N -0.080 121.153 121.223 0.016 0.000 2.200 248 L HA 0.124 4.465 4.340 0.002 0.000 0.200 248 L C 2.798 179.679 176.870 0.019 0.000 1.072 248 L CA 1.168 56.025 54.840 0.029 0.000 0.787 248 L CB -0.674 41.403 42.059 0.030 0.000 0.957 248 L HN 0.312 nan 8.230 nan 0.000 0.459 249 Q N -0.080 119.720 119.800 -0.001 0.000 2.082 249 Q HA -0.373 3.968 4.340 0.002 0.000 0.211 249 Q C 2.129 178.119 176.000 -0.016 0.000 1.002 249 Q CA 2.995 58.786 55.803 -0.021 0.000 0.868 249 Q CB -0.065 28.654 28.738 -0.031 0.000 0.931 249 Q HN 0.533 nan 8.270 nan 0.000 0.414 250 Q N -0.712 119.086 119.800 -0.002 0.000 2.020 250 Q HA -0.068 4.273 4.340 0.002 0.000 0.198 250 Q C 1.914 177.933 176.000 0.031 0.000 0.974 250 Q CA 2.040 57.848 55.803 0.007 0.000 0.829 250 Q CB -0.936 27.809 28.738 0.011 0.000 0.894 250 Q HN 0.453 nan 8.270 nan 0.000 0.433 251 G N 1.422 110.249 108.800 0.046 0.000 2.574 251 G HA2 -0.302 3.659 3.960 0.002 0.000 0.220 251 G HA3 -0.302 3.659 3.960 0.002 0.000 0.220 251 G C 1.287 176.245 174.900 0.096 0.000 1.173 251 G CA 1.376 46.523 45.100 0.079 0.000 0.772 251 G HN 0.397 nan 8.290 nan 0.000 0.585 252 I N 2.236 122.842 120.570 0.060 0.000 2.091 252 I HA -0.291 3.880 4.170 0.002 0.000 0.240 252 I C 3.291 179.424 176.117 0.028 0.000 1.046 252 I CA 1.183 62.497 61.300 0.024 0.000 1.306 252 I CB -1.555 36.405 38.000 -0.067 0.000 1.018 252 I HN 0.292 nan 8.210 nan 0.000 0.404 253 A N 0.502 123.325 122.820 0.005 0.000 1.883 253 A HA -0.177 4.144 4.320 0.002 0.000 0.217 253 A C 2.377 179.985 177.584 0.040 0.000 1.186 253 A CA 1.661 53.697 52.037 -0.002 0.000 0.624 253 A CB -1.022 17.968 19.000 -0.018 0.000 0.822 253 A HN 0.487 nan 8.150 nan 0.000 0.444 254 L N -0.828 120.444 121.223 0.081 0.000 2.265 254 L HA -0.164 4.177 4.340 0.002 0.000 0.215 254 L C 2.866 179.885 176.870 0.249 0.000 1.117 254 L CA 0.723 55.653 54.840 0.150 0.000 0.782 254 L CB -0.572 41.595 42.059 0.180 0.000 0.914 254 L HN 0.458 nan 8.230 nan 0.000 0.441 255 A N -0.571 122.391 122.820 0.238 0.000 2.067 255 A HA -0.157 4.164 4.320 0.002 0.000 0.219 255 A C 2.025 179.836 177.584 0.379 0.000 1.158 255 A CA 1.142 53.388 52.037 0.349 0.000 0.661 255 A CB -0.160 19.097 19.000 0.428 0.000 0.801 255 A HN 0.508 nan 8.150 nan 0.000 0.452 256 Q N -0.312 119.613 119.800 0.208 0.000 2.194 256 Q HA 0.216 4.557 4.340 0.002 0.000 0.214 256 Q C -0.292 175.708 176.000 -0.000 0.000 0.838 256 Q CA -0.322 55.541 55.803 0.100 0.000 0.972 256 Q CB 0.696 29.419 28.738 -0.025 0.000 1.131 256 Q HN 0.457 nan 8.270 nan 0.000 0.498 257 S N 1.302 116.970 115.700 -0.053 0.000 2.568 257 S HA 0.165 4.636 4.470 0.002 0.000 0.282 257 S C 0.074 174.426 174.600 -0.413 0.000 1.338 257 S CA 0.030 58.039 58.200 -0.318 0.000 1.045 257 S CB 0.462 63.355 63.200 -0.512 0.000 0.873 257 S HN 0.239 nan 8.310 nan 0.000 0.516 258 R N 1.899 122.175 120.500 -0.373 0.000 2.196 258 R HA 0.226 4.567 4.340 0.002 0.000 0.340 258 R C -0.342 175.791 176.300 -0.278 0.000 1.043 258 R CA -0.143 55.841 56.100 -0.193 0.000 0.883 258 R CB 0.351 30.565 30.300 -0.143 0.000 1.078 258 R HN 0.688 nan 8.270 nan 0.000 0.462 259 Y N 0.757 121.089 120.300 0.054 0.000 2.479 259 Y HA 0.141 4.692 4.550 0.002 0.000 0.283 259 Y C 0.053 175.722 175.900 -0.385 0.000 1.109 259 Y CA 0.216 58.219 58.100 -0.161 0.000 1.239 259 Y CB 0.514 38.925 38.460 -0.082 0.000 1.108 259 Y HN 0.479 nan 8.280 nan 0.000 0.548 260 W N -0.752 120.692 121.300 0.240 0.000 3.167 260 W HA 0.560 5.221 4.660 0.002 0.000 0.324 260 W C -0.718 175.904 176.519 0.171 0.000 1.230 260 W CA -1.424 56.026 57.345 0.175 0.000 1.184 260 W CB 0.928 30.474 29.460 0.143 0.000 1.414 260 W HN -0.534 nan 8.180 nan 0.000 0.551 261 R N 2.685 123.362 120.500 0.295 0.000 2.295 261 R HA 0.572 4.913 4.340 0.002 0.000 0.324 261 R C -1.065 175.242 176.300 0.012 0.000 0.968 261 R CA -0.449 55.654 56.100 0.006 0.000 0.837 261 R CB 0.579 30.854 30.300 -0.041 0.000 1.133 261 R HN 0.452 nan 8.270 nan 0.000 0.450 262 I N 4.814 125.344 120.570 -0.066 0.000 2.521 262 I HA 0.275 4.446 4.170 0.002 0.000 0.277 262 I C 0.950 177.014 176.117 -0.088 0.000 1.054 262 I CA -0.264 61.016 61.300 -0.034 0.000 1.117 262 I CB 0.337 38.344 38.000 0.011 0.000 1.217 262 I HN 0.985 nan 8.210 nan 0.000 0.469 263 G N 6.666 115.408 108.800 -0.096 0.000 2.565 263 G HA2 -0.337 3.624 3.960 0.002 0.000 0.295 263 G HA3 -0.337 3.624 3.960 0.002 0.000 0.295 263 G C 0.376 175.170 174.900 -0.176 0.000 1.165 263 G CA 0.822 45.859 45.100 -0.105 0.000 0.977 263 G HN 0.674 nan 8.290 nan 0.000 0.546 264 D N 0.055 120.365 120.400 -0.151 0.000 2.349 264 D HA 0.308 4.949 4.640 0.002 0.000 0.214 264 D C 1.168 177.354 176.300 -0.189 0.000 1.063 264 D CA 0.252 54.155 54.000 -0.162 0.000 0.847 264 D CB 0.132 40.888 40.800 -0.074 0.000 0.933 264 D HN 0.461 nan 8.370 nan 0.000 0.513 265 M N 0.933 120.412 119.600 -0.202 0.000 2.363 265 M HA 0.364 4.845 4.480 0.002 0.000 0.343 265 M C -1.656 174.522 176.300 -0.204 0.000 1.165 265 M CA -0.559 54.699 55.300 -0.069 0.000 1.046 265 M CB 1.374 34.017 32.600 0.070 0.000 1.648 265 M HN -0.117 nan 8.290 nan 0.000 0.452 266 Y N 2.020 122.423 120.300 0.172 0.000 2.361 266 Y HA 0.329 4.880 4.550 0.001 0.000 0.337 266 Y C -0.292 175.755 175.900 0.246 0.000 0.965 266 Y CA -0.967 57.246 58.100 0.188 0.000 1.091 266 Y CB 1.498 40.034 38.460 0.126 0.000 1.182 266 Y HN 0.535 nan 8.280 nan 0.000 0.450 267 Q N 2.563 122.630 119.800 0.444 0.000 2.361 267 Q HA 0.444 4.784 4.340 0.002 0.000 0.250 267 Q C 0.198 176.491 176.000 0.488 0.000 1.023 267 Q CA -0.205 55.861 55.803 0.439 0.000 0.915 267 Q CB 0.855 29.859 28.738 0.443 0.000 1.238 267 Q HN 0.891 nan 8.270 nan 0.000 0.451 268 G N 2.855 111.920 108.800 0.442 0.000 2.489 268 G HA2 0.346 4.307 3.960 0.002 0.000 0.271 268 G HA3 0.346 4.307 3.960 0.002 0.000 0.271 268 G C -0.684 174.447 174.900 0.386 0.000 1.427 268 G CA -0.725 44.667 45.100 0.487 0.000 1.057 268 G HN 0.628 nan 8.290 nan 0.000 0.532 269 L N 1.007 122.417 121.223 0.312 0.000 2.270 269 L HA 0.412 4.753 4.340 0.002 0.000 0.286 269 L C 1.490 178.430 176.870 0.115 0.000 1.059 269 L CA 0.371 55.243 54.840 0.055 0.000 0.839 269 L CB 0.469 42.540 42.059 0.020 0.000 1.221 269 L HN 1.018 nan 8.230 nan 0.000 0.431 270 G N 2.131 110.969 108.800 0.063 0.000 2.855 270 G HA2 -0.320 3.641 3.960 0.002 0.000 0.231 270 G HA3 -0.320 3.641 3.960 0.002 0.000 0.231 270 G C 0.118 175.095 174.900 0.128 0.000 1.242 270 G CA 0.002 45.151 45.100 0.082 0.000 0.789 270 G HN 0.540 nan 8.290 nan 0.000 0.517 271 W N 1.842 123.279 121.300 0.228 0.000 2.137 271 W HA 0.585 5.246 4.660 0.002 0.000 0.344 271 W C 0.794 177.461 176.519 0.246 0.000 1.286 271 W CA -0.285 57.189 57.345 0.214 0.000 1.240 271 W CB 0.429 29.982 29.460 0.155 0.000 1.141 271 W HN 0.269 nan 8.180 nan 0.000 0.579 272 E N 1.284 121.834 120.200 0.585 0.000 2.317 272 E HA 0.524 4.875 4.350 0.002 0.000 0.270 272 E C -0.920 175.951 176.600 0.451 0.000 0.885 272 E CA -1.123 55.570 56.400 0.488 0.000 0.760 272 E CB 1.957 31.948 29.700 0.485 0.000 1.227 272 E HN 0.173 nan 8.360 nan 0.000 0.434 273 M N 1.760 121.580 119.600 0.367 0.000 2.644 273 M HA 0.547 5.027 4.480 0.002 0.000 0.304 273 M C -1.546 174.961 176.300 0.345 0.000 1.215 273 M CA -0.502 54.961 55.300 0.272 0.000 0.871 273 M CB 1.630 34.333 32.600 0.171 0.000 1.740 273 M HN 0.318 nan 8.290 nan 0.000 0.464 274 L N 0.661 122.060 121.223 0.293 0.000 2.415 274 L HA 0.559 4.900 4.340 0.002 0.000 0.256 274 L C -0.734 176.301 176.870 0.275 0.000 1.010 274 L CA -0.731 54.301 54.840 0.319 0.000 0.826 274 L CB 1.701 43.862 42.059 0.170 0.000 1.405 274 L HN 0.543 nan 8.230 nan 0.000 0.410 275 N N 0.863 119.719 118.700 0.260 0.000 2.497 275 N HA 0.087 4.828 4.740 0.002 0.000 0.268 275 N C -1.216 174.433 175.510 0.233 0.000 1.171 275 N CA -0.135 53.031 53.050 0.193 0.000 0.948 275 N CB 0.999 39.576 38.487 0.149 0.000 1.069 275 N HN 0.523 nan 8.380 nan 0.000 0.460 276 W N 4.592 125.941 121.300 0.081 0.000 2.433 276 W HA 0.389 5.050 4.660 0.001 0.000 0.315 276 W C -2.468 174.094 176.519 0.072 0.000 1.087 276 W CA -1.655 55.753 57.345 0.105 0.000 1.205 276 W CB 0.975 30.519 29.460 0.140 0.000 1.288 276 W HN 0.408 nan 8.180 nan 0.000 0.504 277 P HA 0.381 nan 4.420 nan 0.000 0.276 277 P C -0.743 176.306 177.300 -0.418 0.000 1.244 277 P CA -0.245 62.283 63.100 -0.954 0.000 0.801 277 P CB 1.365 32.637 31.700 -0.713 0.000 1.006 278 L N -1.687 119.291 121.223 -0.408 0.000 2.251 278 L HA 0.762 5.103 4.340 0.002 0.000 0.244 278 L C -0.864 175.831 176.870 -0.292 0.000 1.095 278 L CA -1.179 53.513 54.840 -0.246 0.000 0.910 278 L CB 1.393 43.340 42.059 -0.186 0.000 1.516 278 L HN -0.054 nan 8.230 nan 0.000 0.429 279 K N 0.430 120.655 120.400 -0.291 0.000 2.182 279 K HA 0.527 4.848 4.320 0.002 0.000 0.262 279 K C 0.586 176.849 176.600 -0.562 0.000 0.957 279 K CA -0.039 56.035 56.287 -0.356 0.000 0.842 279 K CB 1.980 34.340 32.500 -0.234 0.000 1.099 279 K HN 0.831 nan 8.250 nan 0.000 0.438 280 A N 2.793 125.102 122.820 -0.851 0.000 1.940 280 A HA -0.221 4.100 4.320 0.002 0.000 0.219 280 A C 1.553 178.729 177.584 -0.680 0.000 1.176 280 A CA 2.143 53.451 52.037 -1.215 0.000 0.631 280 A CB -0.455 17.571 19.000 -1.623 0.000 0.814 280 A HN 0.884 nan 8.150 nan 0.000 0.446 281 D N 0.211 120.346 120.400 -0.441 0.000 2.182 281 D HA -0.155 4.486 4.640 0.002 0.000 0.201 281 D C 1.803 177.957 176.300 -0.243 0.000 0.986 281 D CA 1.518 55.349 54.000 -0.281 0.000 0.847 281 D CB -0.760 39.924 40.800 -0.194 0.000 0.942 281 D HN 0.365 nan 8.370 nan 0.000 0.467 282 S N 1.223 116.764 115.700 -0.264 0.000 2.380 282 S HA -0.210 4.261 4.470 0.002 0.000 0.229 282 S C 2.320 176.808 174.600 -0.187 0.000 1.050 282 S CA 2.056 60.130 58.200 -0.209 0.000 1.100 282 S CB -0.500 62.562 63.200 -0.230 0.000 0.984 282 S HN 0.632 nan 8.310 nan 0.000 0.434 283 I N -0.956 119.449 120.570 -0.276 0.000 2.494 283 I HA 0.106 4.277 4.170 0.002 0.000 0.250 283 I C 2.022 178.077 176.117 -0.104 0.000 1.112 283 I CA 0.678 61.879 61.300 -0.166 0.000 1.438 283 I CB -0.514 37.286 38.000 -0.333 0.000 1.111 283 I HN 0.119 nan 8.210 nan 0.000 0.431 284 I N 2.382 122.830 120.570 -0.202 0.000 2.099 284 I HA -0.283 3.888 4.170 0.002 0.000 0.239 284 I C 2.343 178.394 176.117 -0.110 0.000 1.066 284 I CA 1.793 63.002 61.300 -0.152 0.000 1.324 284 I CB -0.711 37.178 38.000 -0.185 0.000 1.037 284 I HN 0.306 nan 8.210 nan 0.000 0.401 285 N N 1.112 119.742 118.700 -0.118 0.000 2.120 285 N HA -0.130 4.611 4.740 0.002 0.000 0.188 285 N C 1.854 177.324 175.510 -0.067 0.000 1.024 285 N CA 1.620 54.619 53.050 -0.085 0.000 0.852 285 N CB -0.953 37.485 38.487 -0.082 0.000 1.003 285 N HN 0.450 nan 8.380 nan 0.000 0.424 286 G N 0.192 108.956 108.800 -0.060 0.000 2.443 286 G HA2 -0.205 3.755 3.960 0.002 0.000 0.219 286 G HA3 -0.205 3.755 3.960 0.002 0.000 0.219 286 G C 1.562 176.446 174.900 -0.027 0.000 1.131 286 G CA 1.141 46.222 45.100 -0.031 0.000 0.775 286 G HN 0.501 nan 8.290 nan 0.000 0.547 287 S N -0.035 115.647 115.700 -0.029 0.000 2.469 287 S HA -0.078 4.393 4.470 0.002 0.000 0.238 287 S C 0.873 175.427 174.600 -0.077 0.000 0.998 287 S CA 0.458 58.626 58.200 -0.054 0.000 0.957 287 S CB -0.244 62.918 63.200 -0.063 0.000 0.764 287 S HN 0.328 nan 8.310 nan 0.000 0.514 288 D N 1.629 121.989 120.400 -0.066 0.000 2.424 288 D HA 0.114 4.755 4.640 0.002 0.000 0.244 288 D C 1.041 177.302 176.300 -0.065 0.000 1.134 288 D CA 0.462 54.425 54.000 -0.061 0.000 0.881 288 D CB 1.536 42.307 40.800 -0.050 0.000 1.191 288 D HN 0.398 nan 8.370 nan 0.000 0.445 289 S N 4.346 120.008 115.700 -0.062 0.000 2.387 289 S HA -0.196 4.275 4.470 0.002 0.000 0.230 289 S C 1.681 176.254 174.600 -0.046 0.000 1.035 289 S CA 0.719 58.881 58.200 -0.062 0.000 1.014 289 S CB 0.026 63.199 63.200 -0.045 0.000 0.836 289 S HN 0.527 nan 8.310 nan 0.000 0.466 290 K N 0.901 121.281 120.400 -0.034 0.000 2.074 290 K HA -0.022 4.299 4.320 0.002 0.000 0.209 290 K C 2.163 178.747 176.600 -0.025 0.000 1.048 290 K CA 1.170 57.443 56.287 -0.023 0.000 0.926 290 K CB -0.721 31.767 32.500 -0.021 0.000 0.713 290 K HN 0.396 nan 8.250 nan 0.000 0.444 291 V N 0.580 120.472 119.914 -0.037 0.000 2.403 291 V HA -0.020 4.101 4.120 0.002 0.000 0.239 291 V C 2.318 178.383 176.094 -0.049 0.000 1.041 291 V CA 1.404 63.681 62.300 -0.039 0.000 1.051 291 V CB -0.607 31.191 31.823 -0.041 0.000 0.704 291 V HN 0.216 nan 8.190 nan 0.000 0.472 292 A N -0.313 122.463 122.820 -0.073 0.000 2.024 292 A HA -0.110 4.211 4.320 0.002 0.000 0.220 292 A C 1.984 179.487 177.584 -0.135 0.000 1.164 292 A CA 1.596 53.562 52.037 -0.118 0.000 0.643 292 A CB -0.471 18.426 19.000 -0.171 0.000 0.806 292 A HN 0.524 nan 8.150 nan 0.000 0.451 293 L N -1.073 120.099 121.223 -0.085 0.000 2.667 293 L HA 0.275 4.616 4.340 0.002 0.000 0.232 293 L C 1.035 177.917 176.870 0.019 0.000 1.138 293 L CA -0.181 54.639 54.840 -0.034 0.000 0.921 293 L CB -0.164 41.881 42.059 -0.024 0.000 1.180 293 L HN 0.363 nan 8.230 nan 0.000 0.487 294 A N 0.839 123.661 122.820 0.002 0.000 2.388 294 A HA 0.610 4.931 4.320 0.002 0.000 0.257 294 A C 0.518 178.106 177.584 0.007 0.000 1.095 294 A CA -0.150 51.895 52.037 0.013 0.000 0.791 294 A CB 0.436 19.429 19.000 -0.012 0.000 1.029 294 A HN 0.230 nan 8.150 nan 0.000 0.489 295 A N 2.364 125.194 122.820 0.017 0.000 2.395 295 A HA 0.520 4.841 4.320 0.002 0.000 0.286 295 A C -0.437 177.015 177.584 -0.220 0.000 1.193 295 A CA -0.002 51.958 52.037 -0.127 0.000 0.852 295 A CB -0.473 18.422 19.000 -0.176 0.000 1.118 295 A HN 0.646 nan 8.150 nan 0.000 0.524 296 L N 4.672 125.761 121.223 -0.223 0.000 2.365 296 L HA 0.529 4.870 4.340 0.002 0.000 0.273 296 L C -2.298 174.443 176.870 -0.214 0.000 1.000 296 L CA -2.321 52.415 54.840 -0.174 0.000 0.819 296 L CB 1.519 43.518 42.059 -0.099 0.000 1.284 296 L HN 0.366 nan 8.230 nan 0.000 0.418 297 P HA 0.241 nan 4.420 nan 0.000 0.268 297 P C -1.208 176.041 177.300 -0.085 0.000 1.208 297 P CA -0.139 62.867 63.100 -0.156 0.000 0.777 297 P CB 0.641 32.282 31.700 -0.098 0.000 0.875 298 A N 2.269 125.062 122.820 -0.043 0.000 2.374 298 A HA 0.554 4.875 4.320 0.002 0.000 0.305 298 A C -1.007 176.726 177.584 0.248 0.000 1.053 298 A CA -0.590 51.486 52.037 0.066 0.000 0.726 298 A CB 1.087 20.020 19.000 -0.112 0.000 1.229 298 A HN 0.280 nan 8.150 nan 0.000 0.431 299 V N 2.484 122.569 119.914 0.286 0.000 2.370 299 V HA 0.298 4.419 4.120 0.002 0.000 0.279 299 V C 0.512 176.799 176.094 0.321 0.000 1.029 299 V CA -0.530 61.926 62.300 0.260 0.000 0.870 299 V CB 1.160 33.061 31.823 0.130 0.000 0.984 299 V HN 0.989 nan 8.190 nan 0.000 0.451 300 E N 2.969 123.298 120.200 0.215 0.000 2.383 300 E HA 0.386 4.737 4.350 0.002 0.000 0.264 300 E C -1.167 175.330 176.600 -0.172 0.000 1.050 300 E CA -0.313 55.945 56.400 -0.237 0.000 0.896 300 E CB 1.482 30.904 29.700 -0.464 0.000 0.982 300 E HN 0.519 nan 8.360 nan 0.000 0.424 301 V N 5.410 125.147 119.914 -0.294 0.000 2.320 301 V HA 0.220 4.341 4.120 0.002 0.000 0.268 301 V C -0.370 175.608 176.094 -0.194 0.000 1.021 301 V CA -0.796 61.410 62.300 -0.156 0.000 0.813 301 V CB 0.783 32.551 31.823 -0.091 0.000 1.054 301 V HN 0.534 nan 8.190 nan 0.000 0.444 302 N N 4.796 123.408 118.700 -0.147 0.000 2.491 302 N HA 0.533 5.274 4.740 0.002 0.000 0.274 302 N C -2.537 172.928 175.510 -0.074 0.000 1.023 302 N CA -0.883 52.093 53.050 -0.124 0.000 0.902 302 N CB 2.895 41.304 38.487 -0.130 0.000 1.267 302 N HN 0.363 nan 8.380 nan 0.000 0.503 303 P HA 0.411 nan 4.420 nan 0.000 0.274 303 P C -2.725 174.507 177.300 -0.113 0.000 1.246 303 P CA -1.080 61.977 63.100 -0.071 0.000 0.795 303 P CB -0.360 31.311 31.700 -0.048 0.000 1.006 304 P HA 0.089 nan 4.420 nan 0.000 0.262 304 P C -0.426 176.725 177.300 -0.248 0.000 1.199 304 P CA 0.146 63.078 63.100 -0.280 0.000 0.763 304 P CB -0.062 31.356 31.700 -0.470 0.000 0.790 305 A N 6.917 129.602 122.820 -0.225 0.000 2.567 305 A HA 0.226 4.546 4.320 0.002 0.000 0.240 305 A C -1.749 175.714 177.584 -0.203 0.000 1.053 305 A CA -0.686 51.240 52.037 -0.185 0.000 0.755 305 A CB -1.263 17.625 19.000 -0.187 0.000 0.978 305 A HN 0.405 nan 8.150 nan 0.000 0.507 306 P HA 0.156 nan 4.420 nan 0.000 0.271 306 P C 0.128 177.343 177.300 -0.141 0.000 1.233 306 P CA 0.337 63.356 63.100 -0.134 0.000 0.795 306 P CB 0.304 31.948 31.700 -0.093 0.000 0.936 307 A N 1.025 123.775 122.820 -0.116 0.000 2.546 307 A HA 0.188 4.509 4.320 0.002 0.000 0.243 307 A C 0.020 177.541 177.584 -0.105 0.000 1.063 307 A CA 0.023 51.996 52.037 -0.107 0.000 0.757 307 A CB -0.572 18.380 19.000 -0.079 0.000 0.991 307 A HN 0.326 nan 8.150 nan 0.000 0.503 308 V N 5.429 125.274 119.914 -0.115 0.000 2.364 308 V HA 0.122 4.243 4.120 0.002 0.000 0.272 308 V C 1.015 177.064 176.094 -0.075 0.000 1.036 308 V CA -0.663 61.578 62.300 -0.099 0.000 0.880 308 V CB 1.146 32.895 31.823 -0.124 0.000 0.991 308 V HN 1.003 nan 8.190 nan 0.000 0.460 309 K N 3.916 124.280 120.400 -0.061 0.000 2.044 309 K HA -0.109 4.212 4.320 0.002 0.000 0.210 309 K C 1.394 177.970 176.600 -0.040 0.000 1.049 309 K CA 1.579 57.832 56.287 -0.055 0.000 0.927 309 K CB -0.436 32.035 32.500 -0.049 0.000 0.713 309 K HN 0.755 nan 8.250 nan 0.000 0.443 310 A N 2.235 125.060 122.820 0.008 0.000 3.048 310 A HA 0.214 4.535 4.320 0.002 0.000 0.264 310 A C -0.355 177.316 177.584 0.146 0.000 1.796 310 A CA 0.069 52.168 52.037 0.103 0.000 1.445 310 A CB -0.379 18.719 19.000 0.164 0.000 1.074 310 A HN 0.090 nan 8.150 nan 0.000 0.621 311 S N 0.429 116.175 115.700 0.076 0.000 2.599 311 S HA 0.548 5.019 4.470 0.002 0.000 0.287 311 S C -0.973 173.699 174.600 0.119 0.000 1.105 311 S CA -0.583 57.679 58.200 0.103 0.000 0.899 311 S CB 1.196 64.376 63.200 -0.033 0.000 1.100 311 S HN 0.690 nan 8.310 nan 0.000 0.482 312 W N 3.503 124.808 121.300 0.009 0.000 2.316 312 W HA 0.574 5.235 4.660 0.001 0.000 0.308 312 W C -1.811 174.544 176.519 -0.273 0.000 1.106 312 W CA -0.480 56.797 57.345 -0.114 0.000 1.262 312 W CB 0.668 30.149 29.460 0.034 0.000 1.233 312 W HN 0.337 nan 8.180 nan 0.000 0.447 313 V N 7.358 126.872 119.914 -0.667 0.000 2.459 313 V HA 0.466 4.587 4.120 0.002 0.000 0.295 313 V C -0.197 175.485 176.094 -0.687 0.000 1.029 313 V CA -0.444 61.405 62.300 -0.752 0.000 0.874 313 V CB 1.489 32.385 31.823 -1.545 0.000 0.985 313 V HN 0.660 nan 8.190 nan 0.000 0.438 314 H N 2.280 121.289 119.070 -0.101 0.000 2.987 314 H HA 0.845 5.402 4.556 0.002 0.000 0.316 314 H C -1.381 174.218 175.328 0.453 0.000 1.380 314 H CA -1.226 54.900 56.048 0.130 0.000 1.160 314 H CB 2.112 31.942 29.762 0.114 0.000 1.865 314 H HN 0.468 nan 8.280 nan 0.000 0.521 315 K N 1.186 121.749 120.400 0.272 0.000 2.561 315 K HA 0.294 4.615 4.320 0.002 0.000 0.254 315 K C -1.485 175.209 176.600 0.157 0.000 0.942 315 K CA -0.373 55.992 56.287 0.130 0.000 0.818 315 K CB 2.834 35.374 32.500 0.066 0.000 1.306 315 K HN 0.732 nan 8.250 nan 0.000 0.435 316 T N 1.448 116.125 114.554 0.205 0.000 2.909 316 T HA 0.794 5.145 4.350 0.002 0.000 0.286 316 T C -0.465 174.323 174.700 0.146 0.000 1.002 316 T CA 0.105 62.362 62.100 0.262 0.000 1.074 316 T CB 0.733 69.691 68.868 0.149 0.000 0.984 316 T HN 0.688 nan 8.240 nan 0.000 0.495 317 G N 1.547 110.438 108.800 0.152 0.000 2.742 317 G HA2 0.593 4.554 3.960 0.002 0.000 0.296 317 G HA3 0.593 4.554 3.960 0.002 0.000 0.296 317 G C -1.599 173.381 174.900 0.132 0.000 1.436 317 G CA -0.579 44.602 45.100 0.135 0.000 0.928 317 G HN 0.786 nan 8.290 nan 0.000 0.520 318 S N -0.639 115.136 115.700 0.124 0.000 2.537 318 S HA 0.847 5.318 4.470 0.002 0.000 0.270 318 S C -0.053 174.635 174.600 0.146 0.000 1.142 318 S CA -0.502 57.782 58.200 0.141 0.000 0.870 318 S CB 1.999 65.247 63.200 0.079 0.000 1.112 318 S HN 1.296 nan 8.310 nan 0.000 0.466 319 T N -1.530 113.152 114.554 0.214 0.000 2.841 319 T HA 0.696 5.047 4.350 0.002 0.000 0.276 319 T C 1.558 176.366 174.700 0.180 0.000 1.003 319 T CA -0.196 62.012 62.100 0.181 0.000 0.995 319 T CB 0.601 69.616 68.868 0.246 0.000 1.260 319 T HN 0.656 nan 8.240 nan 0.000 0.581 320 G N 0.288 109.174 108.800 0.143 0.000 2.679 320 G HA2 -0.097 3.864 3.960 0.002 0.000 0.222 320 G HA3 -0.097 3.864 3.960 0.002 0.000 0.222 320 G C 1.210 176.204 174.900 0.157 0.000 1.164 320 G CA 1.049 46.226 45.100 0.128 0.000 0.769 320 G HN 1.273 nan 8.290 nan 0.000 0.610 321 G N -1.657 107.283 108.800 0.233 0.000 3.228 321 G HA2 0.486 4.447 3.960 0.002 0.000 0.245 321 G HA3 0.486 4.447 3.960 0.002 0.000 0.245 321 G C -0.350 174.551 174.900 0.001 0.000 1.051 321 G CA -0.480 44.691 45.100 0.118 0.000 0.809 321 G HN 0.230 nan 8.290 nan 0.000 0.531 322 F N -0.300 119.786 119.950 0.225 0.000 2.588 322 F HA 0.678 5.206 4.527 0.001 0.000 0.310 322 F C 0.288 176.227 175.800 0.232 0.000 1.082 322 F CA -1.111 57.059 58.000 0.283 0.000 0.929 322 F CB 2.506 41.692 39.000 0.310 0.000 1.254 322 F HN 0.015 nan 8.300 nan 0.000 0.455 323 G N 0.953 110.025 108.800 0.453 0.000 2.666 323 G HA2 0.620 4.580 3.960 0.002 0.000 0.303 323 G HA3 0.620 4.580 3.960 0.002 0.000 0.303 323 G C -1.547 173.524 174.900 0.286 0.000 1.412 323 G CA -0.657 44.604 45.100 0.268 0.000 0.979 323 G HN 0.606 nan 8.290 nan 0.000 0.507 324 S N 0.397 116.232 115.700 0.224 0.000 2.634 324 S HA 0.823 5.294 4.470 0.002 0.000 0.296 324 S C -1.614 173.158 174.600 0.287 0.000 1.104 324 S CA -0.838 57.508 58.200 0.243 0.000 0.920 324 S CB 2.202 65.536 63.200 0.223 0.000 1.111 324 S HN 0.754 nan 8.310 nan 0.000 0.493 325 Y N -0.145 120.249 120.300 0.157 0.000 2.552 325 Y HA 0.653 5.204 4.550 0.001 0.000 0.337 325 Y C -1.962 174.083 175.900 0.241 0.000 1.094 325 Y CA -1.018 57.188 58.100 0.176 0.000 1.028 325 Y CB 1.275 39.844 38.460 0.181 0.000 1.321 325 Y HN 0.592 nan 8.280 nan 0.000 0.456 326 V N 4.062 123.809 119.914 -0.277 0.000 2.733 326 V HA 0.953 5.074 4.120 0.002 0.000 0.306 326 V C -0.994 174.869 176.094 -0.386 0.000 1.084 326 V CA -0.191 62.044 62.300 -0.108 0.000 0.905 326 V CB 1.534 33.520 31.823 0.272 0.000 1.010 326 V HN 1.044 nan 8.190 nan 0.000 0.424 327 A N 4.719 127.358 122.820 -0.303 0.000 2.572 327 A HA 1.059 5.380 4.320 0.002 0.000 0.295 327 A C -1.387 175.977 177.584 -0.367 0.000 1.072 327 A CA -0.548 51.210 52.037 -0.464 0.000 0.691 327 A CB 2.002 20.587 19.000 -0.691 0.000 1.291 327 A HN 1.633 nan 8.150 nan 0.000 0.404 328 F N -0.965 118.528 119.950 -0.761 0.000 2.665 328 F HA 0.671 5.199 4.527 0.001 0.000 0.308 328 F C -1.587 173.827 175.800 -0.643 0.000 1.112 328 F CA -1.050 56.567 58.000 -0.639 0.000 0.972 328 F CB 1.387 40.095 39.000 -0.487 0.000 1.295 328 F HN 0.284 nan 8.300 nan 0.000 0.440 329 V N 4.096 123.803 119.914 -0.345 0.000 2.250 329 V HA 0.277 4.397 4.120 0.002 0.000 0.268 329 V C -1.871 174.075 176.094 -0.248 0.000 1.043 329 V CA -1.536 60.497 62.300 -0.445 0.000 0.814 329 V CB 0.899 32.260 31.823 -0.770 0.000 1.072 329 V HN 0.687 nan 8.190 nan 0.000 0.451 330 P HA -0.223 nan 4.420 nan 0.000 0.216 330 P C 1.664 178.883 177.300 -0.135 0.000 1.157 330 P CA 1.381 64.435 63.100 -0.077 0.000 0.880 330 P CB 0.485 32.157 31.700 -0.046 0.000 0.791 331 E N -0.740 119.369 120.200 -0.151 0.000 2.171 331 E HA -0.252 4.098 4.350 0.002 0.000 0.197 331 E C 1.753 178.272 176.600 -0.135 0.000 0.997 331 E CA 1.412 57.745 56.400 -0.112 0.000 0.810 331 E CB -0.113 29.552 29.700 -0.058 0.000 0.738 331 E HN -0.024 nan 8.360 nan 0.000 0.467 332 K N -0.112 120.153 120.400 -0.225 0.000 2.356 332 K HA 0.106 4.427 4.320 0.002 0.000 0.195 332 K C -0.007 176.480 176.600 -0.188 0.000 1.037 332 K CA 0.516 56.676 56.287 -0.211 0.000 1.014 332 K CB 0.359 32.657 32.500 -0.337 0.000 0.815 332 K HN 0.106 nan 8.250 nan 0.000 0.507 333 N N -0.523 118.068 118.700 -0.183 0.000 2.754 333 N HA -0.208 4.532 4.740 0.002 0.000 0.248 333 N C -1.733 173.679 175.510 -0.162 0.000 1.093 333 N CA 0.663 53.611 53.050 -0.170 0.000 0.699 333 N CB -0.670 37.720 38.487 -0.161 0.000 1.016 333 N HN 0.082 nan 8.380 nan 0.000 0.552 334 L N -0.219 120.906 121.223 -0.163 0.000 2.410 334 L HA 0.890 5.231 4.340 0.002 0.000 0.270 334 L C 0.233 177.036 176.870 -0.112 0.000 0.983 334 L CA -0.151 54.622 54.840 -0.112 0.000 0.822 334 L CB 1.759 43.742 42.059 -0.127 0.000 1.285 334 L HN 0.040 nan 8.230 nan 0.000 0.409 335 G N 4.196 112.967 108.800 -0.049 0.000 2.682 335 G HA2 0.631 4.592 3.960 0.002 0.000 0.290 335 G HA3 0.631 4.592 3.960 0.002 0.000 0.290 335 G C -2.164 172.752 174.900 0.026 0.000 1.425 335 G CA -0.528 44.543 45.100 -0.048 0.000 0.807 335 G HN 0.768 nan 8.290 nan 0.000 0.482 336 I N 0.003 120.599 120.570 0.042 0.000 2.722 336 I HA 0.643 4.814 4.170 0.002 0.000 0.295 336 I C -1.194 175.013 176.117 0.150 0.000 1.161 336 I CA -1.022 60.355 61.300 0.128 0.000 1.032 336 I CB 2.271 40.373 38.000 0.170 0.000 1.244 336 I HN 0.327 nan 8.210 nan 0.000 0.421 337 V N 7.525 127.564 119.914 0.209 0.000 2.459 337 V HA 0.503 4.624 4.120 0.002 0.000 0.295 337 V C -0.299 175.949 176.094 0.256 0.000 1.029 337 V CA -0.425 62.012 62.300 0.228 0.000 0.874 337 V CB 1.690 33.658 31.823 0.242 0.000 0.985 337 V HN 0.664 nan 8.190 nan 0.000 0.438 338 M N 6.157 125.914 119.600 0.263 0.000 2.053 338 M HA 0.550 5.031 4.480 0.002 0.000 0.297 338 M C -1.347 175.068 176.300 0.192 0.000 0.921 338 M CA -0.053 55.408 55.300 0.268 0.000 0.918 338 M CB 1.498 34.311 32.600 0.355 0.000 1.499 338 M HN 0.410 nan 8.290 nan 0.000 0.422 339 L N 3.090 124.329 121.223 0.026 0.000 2.319 339 L HA 0.933 5.274 4.340 0.002 0.000 0.281 339 L C -0.389 176.324 176.870 -0.261 0.000 1.005 339 L CA -0.694 53.965 54.840 -0.301 0.000 0.828 339 L CB 1.505 43.022 42.059 -0.903 0.000 1.227 339 L HN 0.724 nan 8.230 nan 0.000 0.415 340 A N 2.295 125.220 122.820 0.175 0.000 2.414 340 A HA 0.551 4.872 4.320 0.002 0.000 0.306 340 A C -0.173 177.771 177.584 0.600 0.000 1.054 340 A CA -0.753 51.526 52.037 0.404 0.000 0.724 340 A CB 1.259 20.489 19.000 0.383 0.000 1.267 340 A HN 0.743 nan 8.150 nan 0.000 0.418 341 N N 1.133 120.126 118.700 0.488 0.000 2.802 341 N HA 0.221 4.962 4.740 0.002 0.000 0.288 341 N C -0.583 174.936 175.510 0.016 0.000 1.268 341 N CA -0.120 52.912 53.050 -0.031 0.000 1.035 341 N CB 0.057 38.502 38.487 -0.071 0.000 1.353 341 N HN 0.551 nan 8.380 nan 0.000 0.522 342 K N -0.906 119.577 120.400 0.138 0.000 2.570 342 K HA 0.276 4.597 4.320 0.002 0.000 0.256 342 K C -1.237 175.539 176.600 0.293 0.000 0.939 342 K CA -0.499 55.890 56.287 0.170 0.000 0.833 342 K CB 1.493 34.081 32.500 0.147 0.000 1.318 342 K HN 0.004 nan 8.250 nan 0.000 0.433 343 S N 2.483 118.334 115.700 0.252 0.000 2.579 343 S HA 0.457 4.928 4.470 0.002 0.000 0.275 343 S C -0.864 173.955 174.600 0.364 0.000 1.345 343 S CA -0.054 58.306 58.200 0.267 0.000 1.031 343 S CB 0.105 63.404 63.200 0.165 0.000 0.892 343 S HN 0.480 nan 8.310 nan 0.000 0.529 344 Y N 0.353 120.698 120.300 0.075 0.000 2.677 344 Y HA 0.762 5.313 4.550 0.002 0.000 0.334 344 Y C -3.130 172.788 175.900 0.032 0.000 1.154 344 Y CA -3.263 54.864 58.100 0.046 0.000 1.070 344 Y CB -0.680 37.802 38.460 0.037 0.000 1.294 344 Y HN 0.381 nan 8.280 nan 0.000 0.475 345 P HA 0.191 nan 4.420 nan 0.000 0.268 345 P C 0.212 177.438 177.300 -0.123 0.000 1.204 345 P CA -0.004 63.086 63.100 -0.017 0.000 0.768 345 P CB 0.807 32.525 31.700 0.030 0.000 0.842 346 N N 3.553 122.167 118.700 -0.143 0.000 2.166 346 N HA -0.090 4.651 4.740 0.002 0.000 0.186 346 N C -0.981 174.434 175.510 -0.159 0.000 1.019 346 N CA 1.541 54.473 53.050 -0.197 0.000 0.856 346 N CB -1.618 36.771 38.487 -0.165 0.000 0.993 346 N HN 0.410 nan 8.380 nan 0.000 0.426 347 P HA -0.103 nan 4.420 nan 0.000 0.216 347 P C 1.786 179.065 177.300 -0.035 0.000 1.153 347 P CA 0.790 63.850 63.100 -0.066 0.000 0.858 347 P CB 0.033 31.706 31.700 -0.045 0.000 0.789 348 V N -0.254 119.665 119.914 0.009 0.000 2.392 348 V HA -0.252 3.869 4.120 0.002 0.000 0.249 348 V C 2.677 178.844 176.094 0.121 0.000 1.059 348 V CA 2.037 64.391 62.300 0.090 0.000 1.051 348 V CB -0.955 30.984 31.823 0.193 0.000 0.658 348 V HN 0.087 nan 8.190 nan 0.000 0.455 349 R N -0.348 120.158 120.500 0.011 0.000 2.062 349 R HA -0.072 4.269 4.340 0.002 0.000 0.226 349 R C 2.203 178.422 176.300 -0.135 0.000 1.125 349 R CA 1.288 57.373 56.100 -0.026 0.000 0.966 349 R CB -0.195 29.851 30.300 -0.423 0.000 0.861 349 R HN 0.365 nan 8.270 nan 0.000 0.433 350 V N 1.470 121.219 119.914 -0.276 0.000 2.295 350 V HA -0.240 3.881 4.120 0.002 0.000 0.246 350 V C 2.306 178.450 176.094 0.083 0.000 1.049 350 V CA 2.225 64.407 62.300 -0.196 0.000 1.024 350 V CB -0.666 31.074 31.823 -0.137 0.000 0.648 350 V HN 0.493 nan 8.190 nan 0.000 0.447 351 E N 0.475 120.711 120.200 0.059 0.000 2.086 351 E HA -0.311 4.040 4.350 0.002 0.000 0.200 351 E C 2.208 178.944 176.600 0.226 0.000 1.012 351 E CA 1.810 58.288 56.400 0.129 0.000 0.812 351 E CB -0.264 29.480 29.700 0.074 0.000 0.743 351 E HN 0.567 nan 8.360 nan 0.000 0.453 352 A N 1.130 124.057 122.820 0.178 0.000 1.877 352 A HA -0.105 4.216 4.320 0.002 0.000 0.216 352 A C 2.447 180.170 177.584 0.231 0.000 1.186 352 A CA 2.028 54.170 52.037 0.175 0.000 0.620 352 A CB -0.939 18.156 19.000 0.159 0.000 0.822 352 A HN 0.447 nan 8.150 nan 0.000 0.443 353 A N -1.238 121.775 122.820 0.321 0.000 1.940 353 A HA -0.216 4.105 4.320 0.002 0.000 0.219 353 A C 2.128 180.016 177.584 0.508 0.000 1.176 353 A CA 1.482 53.792 52.037 0.456 0.000 0.631 353 A CB -0.938 18.497 19.000 0.724 0.000 0.814 353 A HN 0.900 nan 8.150 nan 0.000 0.446 354 W N 0.730 122.218 121.300 0.314 0.000 2.381 354 W HA -0.151 4.510 4.660 0.002 0.000 0.301 354 W C 2.176 178.809 176.519 0.191 0.000 1.205 354 W CA 1.496 59.001 57.345 0.267 0.000 1.285 354 W CB -0.279 29.243 29.460 0.102 0.000 1.133 354 W HN 0.318 nan 8.180 nan 0.000 0.521 355 R N 0.205 120.800 120.500 0.158 0.000 2.083 355 R HA -0.207 4.134 4.340 0.002 0.000 0.237 355 R C 2.233 178.491 176.300 -0.070 0.000 1.137 355 R CA 2.339 58.435 56.100 -0.007 0.000 0.951 355 R CB -0.739 29.604 30.300 0.071 0.000 0.851 355 R HN 0.283 nan 8.270 nan 0.000 0.434 356 I N 0.780 121.356 120.570 0.011 0.000 2.113 356 I HA -0.295 3.876 4.170 0.002 0.000 0.238 356 I C 2.272 178.366 176.117 -0.038 0.000 1.070 356 I CA 1.411 62.702 61.300 -0.014 0.000 1.332 356 I CB -0.397 37.620 38.000 0.028 0.000 1.044 356 I HN 0.150 nan 8.210 nan 0.000 0.402 357 L N 0.741 121.979 121.223 0.025 0.000 2.201 357 L HA -0.174 4.167 4.340 0.002 0.000 0.212 357 L C 2.610 179.424 176.870 -0.094 0.000 1.105 357 L CA 1.211 56.072 54.840 0.035 0.000 0.775 357 L CB -0.650 41.541 42.059 0.221 0.000 0.913 357 L HN 0.438 nan 8.230 nan 0.000 0.440 358 E N 0.183 120.157 120.200 -0.377 0.000 2.358 358 E HA -0.158 4.193 4.350 0.002 0.000 0.195 358 E C 1.402 177.866 176.600 -0.227 0.000 1.010 358 E CA 0.526 56.619 56.400 -0.512 0.000 0.856 358 E CB 0.170 29.226 29.700 -1.074 0.000 0.795 358 E HN 0.226 nan 8.360 nan 0.000 0.504 359 K N 0.313 120.612 120.400 -0.169 0.000 2.458 359 K HA 0.105 4.426 4.320 0.002 0.000 0.194 359 K C 0.254 176.807 176.600 -0.079 0.000 1.024 359 K CA 0.105 56.327 56.287 -0.109 0.000 1.108 359 K CB 0.601 33.036 32.500 -0.108 0.000 0.846 359 K HN 0.180 nan 8.250 nan 0.000 0.518 360 L N -0.016 121.183 121.223 -0.039 0.000 3.631 360 L HA 0.149 4.490 4.340 0.002 0.000 0.346 360 L C 0.051 177.014 176.870 0.155 0.000 1.329 360 L CA 0.133 54.981 54.840 0.012 0.000 1.018 360 L CB 0.364 42.395 42.059 -0.046 0.000 1.412 360 L HN 0.048 nan 8.230 nan 0.000 0.618 361 Q N 0.000 119.869 119.800 0.115 0.000 2.315 361 Q HA 0.000 4.341 4.340 0.002 0.000 0.214 361 Q CA 0.000 55.908 55.803 0.175 0.000 1.022 361 Q CB 0.000 28.893 28.738 0.259 0.000 1.108 361 Q HN 0.000 nan 8.270 nan 0.000 0.481