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 1a4k_1_B DATA FIRST_RESID 1 DATA SEQUENCE QVQLLESGPE LKKPGETVKI ScKASGYTFT NYGMNWVKQA PGKGLKWMGW DATA SEQUENCE INYTGEPTYA DDFKGRFAFS LETSASTAYL QIKNEDTATY FcVQAERLRR DATA SEQUENCE DYWGAGTTVT VSSASTKGPS VFPLAPSSKS TSGGTAALGc LVKDYFPEPV DATA SEQUENCE TVSWNSGALT SGVHTFPAVL QSSGLYSLSS VVTVPSSSLG TQTYIcNVNH DATA SEQUENCE KPSNTKVDKK VEPXXXXXXX XXXXXXXXXX XXXXXXXXXX XXXXXXXXXX DATA SEQUENCE XXXXXXXXXX XXXXXXXXXX XXXXXXXXXX XXXXXXXXXX XXXXXXXXXX DATA SEQUENCE XXXXXXXXXX XXXXXXXXXX XXXXXXXXXX XXXXXXXXXX XXXXXXXXXX DATA SEQUENCE XXXXXXXXXX XXXXXXXXXX XXXXXXXXXX XXXXXXXXXX XXXXXXXXXX DATA SEQUENCE XXXXXXXXXX XXXXXXXXXX XXXXXXXXXX XXXXXXXXXX XXXXXXXXXX DATA SEQUENCE XXXXXXXXXX XXXXXXXXXX XXXXXXXXXX XXXXXXXXXX XXXXXXXXXX DATA SEQUENCE XXXXXXXXXX XXXXXXXXXX XXXXXXXXXX XXXXXXXXXX XXXXXXXXXX DATA SEQUENCE XXXXXXXXXX XXXXXXXXXX XXXXXXXXXX XXXXXXXXXX XXXXXXXXXX DATA SEQUENCE XXXXXXXXXX XXXXXXXXXX XXXXXXXXXX XXXXXXXXXX XXXXXXXXXX DATA SEQUENCE XXXXXXXXXX XXXXXXXXXX XXXXXXXXXX XXXXXXXXXX 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SEQUENCE XXXXXXXXXX XXXXXXXXXX XXXXXXXXXX XXXXXXXXXX XXXXXXXXXX DATA SEQUENCE XXXXXXXXXX XXXXXXXXXX XXXXXXXXXX XXXXXXXXXX XXXXXXXXXX DATA SEQUENCE XXXXXXXXXX XXXXXXXXXX XXXXXXXXXX XXXXXXXXXX XXXXXXXXXX DATA SEQUENCE XXXXXXXXXX XXXXXXXXXX XXXXXXXXXX XXXXXXXXXX XXXXXXXXXX DATA SEQUENCE XXXXXXXXXX XXXXXXXXXX XXXXXXXXXX XL VARS RESID RESNAME ATOMNAME SS_SHIFT SHIFT RC_SHIFT HM_SHIFT EF_SHIFT SIGMA FORMAT %4d %4s %4s %9.3f %9.3f %9.3f %9.3f %9.3f %9.3f 1 Q HA 0.000 nan 4.340 nan 0.000 0.214 1 Q C 0.000 175.973 176.000 -0.045 0.000 1.003 1 Q CA 0.000 55.777 55.803 -0.043 0.000 1.022 1 Q CB 0.000 28.699 28.738 -0.065 0.000 1.108 2 V N 4.982 124.877 119.914 -0.031 0.000 2.481 2 V HA 0.215 4.543 4.120 0.347 0.000 0.286 2 V C 1.496 177.534 176.094 -0.094 0.000 1.042 2 V CA 0.055 62.343 62.300 -0.020 0.000 0.928 2 V CB 1.744 33.604 31.823 0.062 0.000 0.986 2 V HN 0.962 nan 8.190 nan 0.000 0.462 3 Q N 3.738 123.384 119.800 -0.257 0.000 2.152 3 Q HA -0.104 4.444 4.340 0.347 0.000 0.206 3 Q C 0.045 175.915 176.000 -0.215 0.000 0.985 3 Q CA 1.609 57.167 55.803 -0.409 0.000 0.863 3 Q CB 0.112 28.239 28.738 -1.019 0.000 0.904 3 Q HN 0.628 nan 8.270 nan 0.000 0.422 4 L N 0.901 122.117 121.223 -0.012 0.000 2.385 4 L HA 0.430 4.979 4.340 0.347 0.000 0.273 4 L C -1.120 175.821 176.870 0.117 0.000 0.990 4 L CA -0.611 54.299 54.840 0.118 0.000 0.821 4 L CB 2.072 44.306 42.059 0.291 0.000 1.279 4 L HN 0.120 nan 8.230 nan 0.000 0.412 5 L N 4.433 125.690 121.223 0.057 0.000 2.337 5 L HA 0.394 4.942 4.340 0.347 0.000 0.269 5 L C -0.215 176.687 176.870 0.053 0.000 1.018 5 L CA -0.519 54.352 54.840 0.050 0.000 0.876 5 L CB 1.146 43.218 42.059 0.021 0.000 1.236 5 L HN 0.626 nan 8.230 nan 0.000 0.436 6 E N 2.041 122.285 120.200 0.073 0.000 2.390 6 E HA 0.174 4.733 4.350 0.347 0.000 0.261 6 E C 0.145 176.789 176.600 0.073 0.000 1.076 6 E CA -0.181 56.271 56.400 0.087 0.000 0.905 6 E CB 1.188 30.947 29.700 0.099 0.000 0.984 6 E HN 0.598 nan 8.360 nan 0.000 0.427 7 S N 0.229 115.982 115.700 0.088 0.000 2.645 7 S HA 0.485 5.163 4.470 0.347 0.000 0.266 7 S C 0.693 175.325 174.600 0.053 0.000 1.258 7 S CA -0.552 57.690 58.200 0.071 0.000 0.990 7 S CB 1.056 64.309 63.200 0.088 0.000 0.967 7 S HN 0.577 nan 8.310 nan 0.000 0.556 8 G N 0.470 109.292 108.800 0.035 0.000 2.684 8 G HA2 0.473 4.641 3.960 0.347 0.000 0.255 8 G HA3 0.473 4.641 3.960 0.347 0.000 0.255 8 G C -2.591 172.317 174.900 0.014 0.000 1.219 8 G CA -1.392 43.718 45.100 0.017 0.000 0.901 8 G HN 0.650 nan 8.290 nan 0.000 0.548 9 P HA 0.202 nan 4.420 nan 0.000 0.271 9 P C -0.665 176.630 177.300 -0.007 0.000 1.216 9 P CA 0.158 63.252 63.100 -0.009 0.000 0.771 9 P CB 1.287 32.964 31.700 -0.037 0.000 0.864 10 E N 2.104 122.308 120.200 0.007 0.000 2.199 10 E HA 0.404 4.962 4.350 0.347 0.000 0.269 10 E C -0.776 175.834 176.600 0.017 0.000 0.899 10 E CA -0.979 55.427 56.400 0.010 0.000 0.772 10 E CB 2.358 32.064 29.700 0.011 0.000 1.155 10 E HN 0.425 nan 8.360 nan 0.000 0.408 11 L N 3.287 124.524 121.223 0.023 0.000 2.296 11 L HA 0.450 4.999 4.340 0.347 0.000 0.286 11 L C -0.836 176.070 176.870 0.060 0.000 1.023 11 L CA -0.341 54.528 54.840 0.049 0.000 0.812 11 L CB 0.608 42.704 42.059 0.061 0.000 1.223 11 L HN 0.364 nan 8.230 nan 0.000 0.421 12 K N 4.506 124.948 120.400 0.072 0.000 2.527 12 K HA 0.433 4.962 4.320 0.347 0.000 0.260 12 K C -1.361 175.279 176.600 0.067 0.000 0.937 12 K CA -0.980 55.340 56.287 0.055 0.000 0.826 12 K CB 3.070 35.587 32.500 0.028 0.000 1.359 12 K HN 0.514 nan 8.250 nan 0.000 0.434 13 K N 1.276 121.705 120.400 0.050 0.000 2.098 13 K HA 0.379 4.907 4.320 0.347 0.000 0.257 13 K C -2.573 174.043 176.600 0.027 0.000 0.999 13 K CA -1.990 54.324 56.287 0.045 0.000 0.924 13 K CB 0.005 32.524 32.500 0.032 0.000 1.028 13 K HN 0.152 nan 8.250 nan 0.000 0.466 14 P HA -0.123 nan 4.420 nan 0.000 0.263 14 P C 0.720 178.017 177.300 -0.005 0.000 1.175 14 P CA 1.231 64.338 63.100 0.012 0.000 0.761 14 P CB 0.359 32.067 31.700 0.013 0.000 0.794 15 G N 1.523 110.312 108.800 -0.019 0.000 2.284 15 G HA2 -0.244 3.924 3.960 0.347 0.000 0.247 15 G HA3 -0.244 3.924 3.960 0.347 0.000 0.247 15 G C 0.315 175.191 174.900 -0.040 0.000 1.012 15 G CA -0.119 44.961 45.100 -0.033 0.000 0.618 15 G HN 0.559 nan 8.290 nan 0.000 0.521 16 E N 0.441 120.623 120.200 -0.029 0.000 2.435 16 E HA 0.487 5.045 4.350 0.347 0.000 0.254 16 E C -0.033 176.535 176.600 -0.053 0.000 1.289 16 E CA 0.591 56.971 56.400 -0.033 0.000 0.983 16 E CB 0.366 30.056 29.700 -0.016 0.000 1.010 16 E HN 0.208 nan 8.360 nan 0.000 0.509 17 T N 0.209 114.728 114.554 -0.057 0.000 2.907 17 T HA 0.506 5.064 4.350 0.347 0.000 0.292 17 T C -0.793 173.864 174.700 -0.072 0.000 1.043 17 T CA -0.758 61.294 62.100 -0.080 0.000 1.003 17 T CB 1.522 70.337 68.868 -0.089 0.000 1.084 17 T HN 0.291 nan 8.240 nan 0.000 0.483 18 V N 0.783 120.641 119.914 -0.093 0.000 2.962 18 V HA 0.774 5.102 4.120 0.347 0.000 0.313 18 V C -0.751 175.284 176.094 -0.097 0.000 1.099 18 V CA -1.159 61.091 62.300 -0.083 0.000 0.971 18 V CB 2.068 33.837 31.823 -0.091 0.000 1.028 18 V HN 0.797 nan 8.190 nan 0.000 0.430 19 K N 2.816 123.178 120.400 -0.065 0.000 2.664 19 K HA 0.617 5.145 4.320 0.347 0.000 0.234 19 K C -1.211 175.405 176.600 0.026 0.000 0.980 19 K CA -0.381 55.882 56.287 -0.040 0.000 0.996 19 K CB 0.939 33.410 32.500 -0.049 0.000 1.190 19 K HN 0.756 nan 8.250 nan 0.000 0.479 20 I N 2.461 123.021 120.570 -0.017 0.000 2.581 20 I HA 0.173 4.551 4.170 0.347 0.000 0.288 20 I C 0.434 176.659 176.117 0.179 0.000 1.047 20 I CA -0.238 61.089 61.300 0.046 0.000 1.374 20 I CB 1.520 39.505 38.000 -0.024 0.000 1.423 20 I HN 0.584 nan 8.210 nan 0.000 0.549 21 S N 5.052 120.882 115.700 0.216 0.000 2.566 21 S HA 0.665 5.343 4.470 0.347 0.000 0.298 21 S C -0.948 173.733 174.600 0.135 0.000 1.083 21 S CA -0.731 57.562 58.200 0.155 0.000 0.978 21 S CB 1.995 65.295 63.200 0.167 0.000 1.073 21 S HN 0.787 nan 8.310 nan 0.000 0.491 22 c N 2.652 121.271 118.600 0.032 0.000 2.516 22 c HA 0.764 5.542 4.570 0.347 0.000 0.338 22 c C -0.920 173.132 174.090 -0.063 0.000 1.132 22 c CA -0.491 55.851 56.329 0.021 0.000 1.310 22 c CB 0.441 42.944 42.510 -0.010 0.000 1.898 22 c HN 1.130 nan 8.230 nan 0.000 0.452 23 K N 4.553 124.927 120.400 -0.043 0.000 2.293 23 K HA 0.749 5.277 4.320 0.347 0.000 0.267 23 K C -0.122 176.456 176.600 -0.037 0.000 1.010 23 K CA -0.069 56.178 56.287 -0.068 0.000 0.875 23 K CB 1.317 33.779 32.500 -0.064 0.000 1.106 23 K HN 0.873 nan 8.250 nan 0.000 0.450 24 A N 3.156 125.966 122.820 -0.017 0.000 2.363 24 A HA 0.232 4.760 4.320 0.347 0.000 0.270 24 A C -0.053 177.515 177.584 -0.026 0.000 1.121 24 A CA -0.252 51.809 52.037 0.039 0.000 0.800 24 A CB 0.167 19.326 19.000 0.266 0.000 1.052 24 A HN 0.895 nan 8.150 nan 0.000 0.493 25 S N 3.347 119.011 115.700 -0.060 0.000 2.671 25 S HA 0.381 5.059 4.470 0.347 0.000 0.331 25 S C 1.308 175.818 174.600 -0.150 0.000 1.182 25 S CA 0.145 58.275 58.200 -0.115 0.000 1.276 25 S CB -1.153 61.956 63.200 -0.151 0.000 1.360 25 S HN 2.438 nan 8.310 nan 0.000 0.563 26 G N 3.933 112.636 108.800 -0.160 0.000 2.752 26 G HA2 -0.398 3.770 3.960 0.347 0.000 0.349 26 G HA3 -0.398 3.770 3.960 0.347 0.000 0.349 26 G C 0.338 175.242 174.900 0.006 0.000 1.181 26 G CA 1.085 46.070 45.100 -0.192 0.000 0.949 26 G HN 0.775 nan 8.290 nan 0.000 0.562 27 Y N 1.559 121.897 120.300 0.064 0.000 2.695 27 Y HA 0.248 4.804 4.550 0.010 0.000 0.485 27 Y C 2.688 178.680 175.900 0.153 0.000 1.363 27 Y CA 1.653 59.813 58.100 0.100 0.000 2.129 27 Y CB -1.276 37.224 38.460 0.067 0.000 1.790 27 Y HN 1.649 nan 8.280 nan 0.000 0.690 28 T N -3.860 110.917 114.554 0.371 0.000 10.479 28 T HA -0.438 4.120 4.350 0.347 0.000 0.411 28 T C 1.225 176.157 174.700 0.386 0.000 1.504 28 T CA 1.559 63.887 62.100 0.379 0.000 2.475 28 T CB -2.162 66.879 68.868 0.290 0.000 2.895 28 T HN 0.485 nan 8.240 nan 0.000 1.096 29 F N 3.683 123.739 119.950 0.176 0.000 2.043 29 F HA -0.042 4.687 4.527 0.337 0.000 0.297 29 F C 2.629 178.523 175.800 0.157 0.000 1.121 29 F CA 3.075 61.158 58.000 0.140 0.000 1.199 29 F CB -0.803 38.257 39.000 0.101 0.000 0.968 29 F HN 0.636 nan 8.300 nan 0.000 0.478 30 T N -3.029 111.556 114.554 0.051 0.000 3.144 30 T HA 0.096 4.654 4.350 0.347 0.000 0.249 30 T C 1.041 175.705 174.700 -0.060 0.000 1.089 30 T CA 0.563 62.633 62.100 -0.049 0.000 0.989 30 T CB -0.823 68.120 68.868 0.125 0.000 0.992 30 T HN 0.309 nan 8.240 nan 0.000 0.540 31 N N -0.081 118.577 118.700 -0.070 0.000 2.336 31 N HA 0.241 5.190 4.740 0.347 0.000 0.189 31 N C -0.945 174.190 175.510 -0.624 0.000 1.113 31 N CA 0.012 52.874 53.050 -0.313 0.000 0.858 31 N CB 0.250 38.535 38.487 -0.337 0.000 0.970 31 N HN 0.427 nan 8.380 nan 0.000 0.471 32 Y N -1.212 119.040 120.300 -0.080 0.000 2.615 32 Y HA 0.565 5.317 4.550 0.337 0.000 0.341 32 Y C 0.370 176.226 175.900 -0.073 0.000 1.089 32 Y CA -1.519 56.530 58.100 -0.085 0.000 1.049 32 Y CB 1.346 39.766 38.460 -0.067 0.000 1.296 32 Y HN -0.237 nan 8.280 nan 0.000 0.470 33 G N 0.999 109.876 108.800 0.129 0.000 2.356 33 G HA2 0.549 4.717 3.960 0.347 0.000 0.322 33 G HA3 0.549 4.717 3.960 0.347 0.000 0.322 33 G C -1.176 173.826 174.900 0.169 0.000 1.125 33 G CA -0.749 44.488 45.100 0.229 0.000 0.885 33 G HN 0.490 nan 8.290 nan 0.000 0.467 34 M N 2.648 122.337 119.600 0.150 0.000 2.084 34 M HA 0.215 4.904 4.480 0.347 0.000 0.351 34 M C 0.105 176.298 176.300 -0.180 0.000 1.240 34 M CA -0.176 55.059 55.300 -0.108 0.000 1.083 34 M CB 0.574 33.054 32.600 -0.201 0.000 1.593 34 M HN 0.474 nan 8.290 nan 0.000 0.463 35 N N 2.526 121.065 118.700 -0.269 0.000 2.430 35 N HA 0.445 5.393 4.740 0.347 0.000 0.298 35 N C -1.747 173.373 175.510 -0.649 0.000 1.130 35 N CA -0.471 52.448 53.050 -0.219 0.000 0.894 35 N CB 1.573 40.191 38.487 0.218 0.000 1.209 35 N HN 0.519 nan 8.380 nan 0.000 0.503 36 W N 1.123 122.175 121.300 -0.413 0.000 2.538 36 W HA 0.463 5.333 4.660 0.351 0.000 0.322 36 W C -0.285 176.028 176.519 -0.344 0.000 1.028 36 W CA -0.796 56.326 57.345 -0.372 0.000 1.228 36 W CB 1.303 30.476 29.460 -0.479 0.000 1.356 36 W HN 0.067 nan 8.180 nan 0.000 0.452 37 V N 3.550 123.485 119.914 0.035 0.000 2.656 37 V HA 0.615 4.943 4.120 0.347 0.000 0.307 37 V C -0.778 175.409 176.094 0.155 0.000 1.051 37 V CA -1.224 61.099 62.300 0.039 0.000 0.893 37 V CB 1.610 33.434 31.823 0.003 0.000 0.999 37 V HN 0.524 nan 8.190 nan 0.000 0.426 38 K N 4.703 125.121 120.400 0.030 0.000 2.159 38 K HA 0.556 5.084 4.320 0.347 0.000 0.266 38 K C -0.661 175.938 176.600 -0.001 0.000 0.975 38 K CA -0.559 55.654 56.287 -0.122 0.000 0.865 38 K CB 1.470 33.889 32.500 -0.135 0.000 1.087 38 K HN 0.912 nan 8.250 nan 0.000 0.446 39 Q N 3.667 123.428 119.800 -0.065 0.000 2.464 39 Q HA 0.382 4.930 4.340 0.347 0.000 0.256 39 Q C -1.338 174.638 176.000 -0.039 0.000 1.020 39 Q CA -0.635 55.198 55.803 0.051 0.000 0.716 39 Q CB 1.516 30.394 28.738 0.234 0.000 1.230 39 Q HN 0.774 nan 8.270 nan 0.000 0.494 40 A N 4.790 127.605 122.820 -0.008 0.000 2.425 40 A HA 0.403 4.931 4.320 0.347 0.000 0.242 40 A C -2.130 175.464 177.584 0.017 0.000 1.077 40 A CA -1.080 50.956 52.037 -0.001 0.000 0.781 40 A CB -0.249 18.778 19.000 0.045 0.000 1.020 40 A HN 0.671 nan 8.150 nan 0.000 0.494 41 P HA 0.045 nan 4.420 nan 0.000 0.255 41 P C 0.747 178.071 177.300 0.040 0.000 1.173 41 P CA 1.849 64.968 63.100 0.031 0.000 0.780 41 P CB -0.218 31.508 31.700 0.044 0.000 0.758 42 G N 2.131 110.954 108.800 0.038 0.000 2.295 42 G HA2 -0.225 3.943 3.960 0.347 0.000 0.287 42 G HA3 -0.225 3.943 3.960 0.347 0.000 0.287 42 G C -0.052 174.873 174.900 0.041 0.000 1.055 42 G CA 0.022 45.145 45.100 0.038 0.000 0.922 42 G HN 0.538 nan 8.290 nan 0.000 0.503 43 K N -0.805 119.621 120.400 0.044 0.000 2.466 43 K HA 0.724 5.252 4.320 0.347 0.000 0.260 43 K C 0.869 177.502 176.600 0.056 0.000 1.011 43 K CA -0.121 56.197 56.287 0.051 0.000 0.871 43 K CB 1.385 33.920 32.500 0.058 0.000 1.404 43 K HN 0.429 nan 8.250 nan 0.000 0.450 44 G N 0.414 109.252 108.800 0.063 0.000 2.684 44 G HA2 0.330 4.498 3.960 0.347 0.000 0.255 44 G HA3 0.330 4.498 3.960 0.347 0.000 0.255 44 G C -0.283 174.673 174.900 0.094 0.000 1.219 44 G CA -0.543 44.599 45.100 0.069 0.000 0.901 44 G HN 0.342 nan 8.290 nan 0.000 0.548 45 L N -0.002 121.282 121.223 0.101 0.000 2.349 45 L HA 0.398 4.946 4.340 0.347 0.000 0.275 45 L C 0.110 177.083 176.870 0.171 0.000 1.115 45 L CA -0.284 54.641 54.840 0.141 0.000 0.820 45 L CB 1.298 43.439 42.059 0.137 0.000 1.135 45 L HN 0.320 nan 8.230 nan 0.000 0.445 46 K N 2.622 123.137 120.400 0.193 0.000 2.463 46 K HA 0.222 4.750 4.320 0.347 0.000 0.255 46 K C -1.241 175.497 176.600 0.230 0.000 0.942 46 K CA -0.420 56.019 56.287 0.253 0.000 0.814 46 K CB 1.257 33.949 32.500 0.320 0.000 1.122 46 K HN 0.330 nan 8.250 nan 0.000 0.425 47 W N 5.640 126.994 121.300 0.089 0.000 2.308 47 W HA 0.044 4.911 4.660 0.345 0.000 0.324 47 W C 0.344 176.862 176.519 -0.002 0.000 1.387 47 W CA 0.253 57.619 57.345 0.033 0.000 1.250 47 W CB 0.452 29.977 29.460 0.110 0.000 1.257 47 W HN 0.701 nan 8.180 nan 0.000 0.554 48 M N 4.740 123.919 119.600 -0.700 0.000 2.486 48 M HA 0.278 4.967 4.480 0.347 0.000 0.264 48 M C 1.130 177.019 176.300 -0.685 0.000 1.125 48 M CA 1.176 55.932 55.300 -0.906 0.000 1.144 48 M CB -0.016 32.090 32.600 -0.823 0.000 1.353 48 M HN 0.636 nan 8.290 nan 0.000 0.466 49 G N -0.006 107.914 108.800 -1.467 0.000 2.340 49 G HA2 0.136 4.304 3.960 0.347 0.000 0.282 49 G HA3 0.136 4.304 3.960 0.347 0.000 0.282 49 G C -2.542 172.055 174.900 -0.505 0.000 1.312 49 G CA -0.557 43.811 45.100 -1.220 0.000 0.942 49 G HN 0.377 nan 8.290 nan 0.000 0.495 50 W N -0.754 120.420 121.300 -0.210 0.000 3.146 50 W HA 0.752 5.618 4.660 0.344 0.000 0.319 50 W C -2.009 174.498 176.519 -0.021 0.000 1.258 50 W CA -1.552 55.721 57.345 -0.120 0.000 1.189 50 W CB 0.800 30.364 29.460 0.172 0.000 1.412 50 W HN 0.935 nan 8.180 nan 0.000 0.567 51 I N 2.698 123.182 120.570 -0.143 0.000 2.530 51 I HA 0.369 4.748 4.170 0.347 0.000 0.297 51 I C -0.124 175.841 176.117 -0.253 0.000 1.011 51 I CA -0.570 60.564 61.300 -0.276 0.000 1.107 51 I CB 1.936 39.948 38.000 0.020 0.000 1.285 51 I HN 0.663 nan 8.210 nan 0.000 0.436 52 N N 3.492 121.943 118.700 -0.415 0.000 2.366 52 N HA 0.093 5.041 4.740 0.347 0.000 0.277 52 N C 0.703 176.192 175.510 -0.035 0.000 1.275 52 N CA 0.345 53.300 53.050 -0.160 0.000 0.964 52 N CB 0.346 38.728 38.487 -0.175 0.000 1.167 52 N HN 0.688 nan 8.380 nan 0.000 0.568 53 Y N -1.243 119.009 120.300 -0.079 0.000 2.868 53 Y HA -0.466 4.289 4.550 0.342 0.000 0.500 53 Y C 1.558 177.464 175.900 0.009 0.000 0.871 53 Y CA 2.879 60.965 58.100 -0.022 0.000 3.273 53 Y CB -1.551 36.904 38.460 -0.008 0.000 0.727 53 Y HN 0.610 nan 8.280 nan 0.000 0.564 54 T N -1.380 113.251 114.554 0.128 0.000 3.010 54 T HA 0.321 4.879 4.350 0.347 0.000 0.252 54 T C 1.511 176.223 174.700 0.019 0.000 1.047 54 T CA 1.405 63.530 62.100 0.041 0.000 1.140 54 T CB -0.148 68.772 68.868 0.087 0.000 0.885 54 T HN 1.176 nan 8.240 nan 0.000 0.464 55 G N 2.570 111.385 108.800 0.024 0.000 2.141 55 G HA2 -0.207 3.961 3.960 0.347 0.000 0.231 55 G HA3 -0.207 3.961 3.960 0.347 0.000 0.231 55 G C -0.223 174.679 174.900 0.004 0.000 0.984 55 G CA 0.117 45.238 45.100 0.034 0.000 0.660 55 G HN 0.634 nan 8.290 nan 0.000 0.525 56 E N 0.887 121.055 120.200 -0.055 0.000 2.175 56 E HA 0.674 5.232 4.350 0.347 0.000 0.278 56 E C -2.525 173.948 176.600 -0.212 0.000 0.969 56 E CA -2.458 53.891 56.400 -0.086 0.000 0.796 56 E CB 2.254 31.916 29.700 -0.064 0.000 1.104 56 E HN 0.222 nan 8.360 nan 0.000 0.395 57 P HA 0.170 nan 4.420 nan 0.000 0.286 57 P C -0.782 176.260 177.300 -0.430 0.000 1.261 57 P CA -0.597 62.322 63.100 -0.301 0.000 0.821 57 P CB 1.375 32.940 31.700 -0.225 0.000 1.013 58 T N 2.736 116.980 114.554 -0.517 0.000 2.809 58 T HA 0.426 4.984 4.350 0.347 0.000 0.284 58 T C -0.792 173.760 174.700 -0.247 0.000 0.992 58 T CA -0.067 61.866 62.100 -0.279 0.000 0.957 58 T CB 0.082 68.880 68.868 -0.116 0.000 0.942 58 T HN 0.149 nan 8.240 nan 0.000 0.439 59 Y N 1.453 121.813 120.300 0.100 0.000 2.361 59 Y HA 0.635 5.394 4.550 0.348 0.000 0.332 59 Y C 0.705 176.692 175.900 0.145 0.000 1.101 59 Y CA -1.123 57.014 58.100 0.062 0.000 1.137 59 Y CB 0.958 39.389 38.460 -0.048 0.000 1.207 59 Y HN 0.748 nan 8.280 nan 0.000 0.463 60 A N 1.886 124.871 122.820 0.274 0.000 2.386 60 A HA 0.141 4.670 4.320 0.347 0.000 0.248 60 A C 0.887 178.675 177.584 0.339 0.000 1.082 60 A CA -0.429 51.840 52.037 0.386 0.000 0.789 60 A CB 0.202 19.464 19.000 0.437 0.000 1.025 60 A HN 0.893 nan 8.150 nan 0.000 0.490 61 D N 0.898 121.467 120.400 0.281 0.000 2.137 61 D HA -0.178 4.670 4.640 0.347 0.000 0.189 61 D C 0.985 177.335 176.300 0.082 0.000 0.998 61 D CA 2.228 56.330 54.000 0.169 0.000 0.839 61 D CB -0.314 40.570 40.800 0.141 0.000 0.962 61 D HN 0.670 nan 8.370 nan 0.000 0.446 62 D N -1.016 119.391 120.400 0.010 0.000 2.357 62 D HA -0.138 4.710 4.640 0.347 0.000 0.216 62 D C 0.644 176.583 176.300 -0.602 0.000 0.973 62 D CA 0.548 54.376 54.000 -0.286 0.000 0.912 62 D CB -0.254 40.295 40.800 -0.418 0.000 0.900 62 D HN 0.313 nan 8.370 nan 0.000 0.501 63 F N -0.022 119.898 119.950 -0.050 0.000 2.805 63 F HA 0.283 5.019 4.527 0.349 0.000 0.317 63 F C 0.332 176.120 175.800 -0.020 0.000 1.146 63 F CA -0.602 57.263 58.000 -0.225 0.000 1.265 63 F CB 0.328 38.991 39.000 -0.561 0.000 0.992 63 F HN -0.428 nan 8.300 nan 0.000 0.511 64 K N 0.677 121.138 120.400 0.102 0.000 2.262 64 K HA 0.618 5.146 4.320 0.347 0.000 0.282 64 K C 0.719 177.308 176.600 -0.018 0.000 1.066 64 K CA 0.221 56.501 56.287 -0.013 0.000 0.901 64 K CB 1.194 33.708 32.500 0.023 0.000 1.089 64 K HN 0.364 nan 8.250 nan 0.000 0.476 65 G N 2.761 111.487 108.800 -0.123 0.000 1.828 65 G HA2 -0.225 3.943 3.960 0.347 0.000 0.128 65 G HA3 -0.225 3.943 3.960 0.347 0.000 0.128 65 G C 0.297 175.087 174.900 -0.185 0.000 2.299 65 G CA -0.718 44.313 45.100 -0.114 0.000 1.389 65 G HN 0.550 nan 8.290 nan 0.000 0.437 66 R N 0.522 120.886 120.500 -0.227 0.000 2.313 66 R HA 0.388 4.936 4.340 0.347 0.000 0.199 66 R C -0.147 175.722 176.300 -0.718 0.000 0.958 66 R CA 0.341 56.152 56.100 -0.482 0.000 1.047 66 R CB -0.123 29.830 30.300 -0.578 0.000 0.955 66 R HN 0.244 nan 8.270 nan 0.000 0.481 67 F N 0.735 120.534 119.950 -0.252 0.000 2.480 67 F HA 0.628 5.363 4.527 0.347 0.000 0.329 67 F C 0.170 175.678 175.800 -0.487 0.000 1.091 67 F CA -1.304 56.518 58.000 -0.296 0.000 0.972 67 F CB 1.772 40.663 39.000 -0.181 0.000 1.150 67 F HN -0.150 nan 8.300 nan 0.000 0.467 68 A N 2.734 125.457 122.820 -0.161 0.000 2.429 68 A HA 0.752 5.280 4.320 0.347 0.000 0.289 68 A C -1.774 175.842 177.584 0.053 0.000 1.043 68 A CA -0.525 51.445 52.037 -0.112 0.000 0.722 68 A CB 0.406 19.356 19.000 -0.084 0.000 1.243 68 A HN 0.450 nan 8.150 nan 0.000 0.415 69 F N 1.746 121.833 119.950 0.229 0.000 2.404 69 F HA 0.752 5.488 4.527 0.349 0.000 0.339 69 F C 1.005 176.889 175.800 0.140 0.000 1.105 69 F CA -0.813 57.243 58.000 0.094 0.000 1.087 69 F CB 1.887 40.916 39.000 0.047 0.000 1.143 69 F HN 0.643 nan 8.300 nan 0.000 0.491 70 S N 2.868 118.806 115.700 0.396 0.000 2.651 70 S HA 0.879 5.558 4.470 0.347 0.000 0.279 70 S C -1.362 173.481 174.600 0.405 0.000 1.148 70 S CA -0.937 57.459 58.200 0.326 0.000 0.837 70 S CB 2.036 65.382 63.200 0.244 0.000 1.138 70 S HN 0.557 nan 8.310 nan 0.000 0.478 71 L N 0.418 121.848 121.223 0.344 0.000 2.333 71 L HA 0.712 5.261 4.340 0.347 0.000 0.263 71 L C -0.916 176.161 176.870 0.345 0.000 1.014 71 L CA -0.554 54.496 54.840 0.351 0.000 0.820 71 L CB 2.173 44.413 42.059 0.302 0.000 1.352 71 L HN 0.771 nan 8.230 nan 0.000 0.421 72 E N 0.501 120.868 120.200 0.279 0.000 3.352 72 E HA 0.186 4.744 4.350 0.347 0.000 0.254 72 E C 0.367 176.976 176.600 0.014 0.000 1.229 72 E CA -0.151 56.368 56.400 0.198 0.000 0.949 72 E CB 0.798 30.685 29.700 0.310 0.000 1.373 72 E HN 0.590 nan 8.360 nan 0.000 0.392 73 T N 0.018 114.612 114.554 0.067 0.000 2.565 73 T HA -0.256 4.302 4.350 0.347 0.000 0.265 73 T C 1.744 176.382 174.700 -0.104 0.000 1.082 73 T CA 2.614 64.727 62.100 0.021 0.000 1.173 73 T CB -0.169 68.772 68.868 0.123 0.000 0.864 73 T HN 0.498 nan 8.240 nan 0.000 0.425 74 S N 1.651 117.331 115.700 -0.034 0.000 2.420 74 S HA -0.056 4.623 4.470 0.347 0.000 0.237 74 S C 1.994 176.541 174.600 -0.090 0.000 1.023 74 S CA 1.143 59.319 58.200 -0.041 0.000 0.991 74 S CB -0.421 62.774 63.200 -0.008 0.000 0.792 74 S HN 0.583 nan 8.310 nan 0.000 0.488 75 A N 0.356 123.101 122.820 -0.126 0.000 2.348 75 A HA 0.591 5.120 4.320 0.347 0.000 0.224 75 A C 1.081 178.474 177.584 -0.318 0.000 1.227 75 A CA 0.338 52.285 52.037 -0.151 0.000 0.885 75 A CB -0.336 18.628 19.000 -0.060 0.000 0.933 75 A HN 0.928 nan 8.150 nan 0.000 0.506 76 S N -0.004 115.325 115.700 -0.618 0.000 3.614 76 S HA -0.140 4.539 4.470 0.347 0.000 0.360 76 S C 0.212 174.302 174.600 -0.849 0.000 1.023 76 S CA 1.045 58.447 58.200 -1.331 0.000 1.114 76 S CB -2.352 60.416 63.200 -0.718 0.000 0.907 76 S HN 0.692 nan 8.310 nan 0.000 0.470 77 T N 1.233 115.472 114.554 -0.524 0.000 2.863 77 T HA 0.763 5.321 4.350 0.347 0.000 0.285 77 T C 0.016 174.596 174.700 -0.200 0.000 1.009 77 T CA 0.076 61.997 62.100 -0.298 0.000 0.989 77 T CB 1.930 70.595 68.868 -0.340 0.000 1.004 77 T HN 0.662 nan 8.240 nan 0.000 0.455 78 A N 2.434 125.146 122.820 -0.179 0.000 2.350 78 A HA 0.849 5.377 4.320 0.347 0.000 0.324 78 A C -1.732 175.806 177.584 -0.077 0.000 1.118 78 A CA -0.675 51.384 52.037 0.037 0.000 0.783 78 A CB 0.823 19.966 19.000 0.238 0.000 1.236 78 A HN 0.803 nan 8.150 nan 0.000 0.457 79 Y N 0.670 121.200 120.300 0.383 0.000 2.462 79 Y HA 0.583 5.342 4.550 0.350 0.000 0.346 79 Y C -0.217 175.628 175.900 -0.092 0.000 0.976 79 Y CA -0.788 57.421 58.100 0.181 0.000 1.044 79 Y CB 2.046 40.561 38.460 0.092 0.000 1.230 79 Y HN 0.610 nan 8.280 nan 0.000 0.455 80 L N 3.967 124.992 121.223 -0.330 0.000 2.305 80 L HA 0.532 5.080 4.340 0.347 0.000 0.284 80 L C -1.131 175.589 176.870 -0.250 0.000 1.013 80 L CA -0.542 53.928 54.840 -0.617 0.000 0.819 80 L CB 1.706 42.948 42.059 -1.361 0.000 1.227 80 L HN 0.846 nan 8.230 nan 0.000 0.417 81 Q N 4.898 124.619 119.800 -0.132 0.000 2.353 81 Q HA 0.669 5.218 4.340 0.347 0.000 0.268 81 Q C -1.465 174.433 176.000 -0.169 0.000 1.045 81 Q CA -0.505 55.219 55.803 -0.131 0.000 0.811 81 Q CB 2.429 31.109 28.738 -0.097 0.000 1.305 81 Q HN 0.741 nan 8.270 nan 0.000 0.447 82 I N 1.530 121.968 120.570 -0.221 0.000 4.092 82 I HA 0.625 5.003 4.170 0.347 0.000 0.245 82 I C -0.819 175.131 176.117 -0.278 0.000 1.044 82 I CA -1.229 59.862 61.300 -0.349 0.000 1.433 82 I CB 1.629 39.431 38.000 -0.331 0.000 1.312 82 I HN 0.721 nan 8.210 nan 0.000 0.417 83 K N 0.190 120.598 120.400 0.014 0.000 10.631 83 K HA -0.047 4.481 4.320 0.347 0.000 1.177 83 K C -0.515 176.123 176.600 0.064 0.000 0.896 83 K CA -0.408 55.899 56.287 0.033 0.000 0.701 83 K CB -0.602 31.922 32.500 0.039 0.000 1.323 83 K HN 0.423 nan 8.250 nan 0.000 0.493 84 N N 1.320 120.059 118.700 0.066 0.000 2.396 84 N HA -0.075 4.873 4.740 0.347 0.000 0.180 84 N C 0.805 176.376 175.510 0.101 0.000 1.028 84 N CA 1.363 54.462 53.050 0.082 0.000 0.893 84 N CB 0.065 38.594 38.487 0.070 0.000 0.967 84 N HN 0.358 nan 8.380 nan 0.000 0.440 85 E N 0.609 120.870 120.200 0.102 0.000 2.268 85 E HA -0.087 4.471 4.350 0.347 0.000 0.195 85 E C 0.561 177.270 176.600 0.182 0.000 0.995 85 E CA 0.745 57.219 56.400 0.123 0.000 0.836 85 E CB -0.022 29.743 29.700 0.109 0.000 0.763 85 E HN 0.299 nan 8.360 nan 0.000 0.491 86 D N 0.196 120.724 120.400 0.212 0.000 2.349 86 D HA -0.025 4.823 4.640 0.347 0.000 0.224 86 D C -0.124 176.367 176.300 0.319 0.000 1.029 86 D CA 0.440 54.640 54.000 0.333 0.000 0.879 86 D CB -0.131 40.844 40.800 0.292 0.000 0.906 86 D HN -0.014 nan 8.370 nan 0.000 0.528 87 T N 1.348 116.023 114.554 0.200 0.000 2.769 87 T HA 0.482 5.040 4.350 0.347 0.000 0.293 87 T C 0.254 175.017 174.700 0.104 0.000 0.931 87 T CA 0.031 62.227 62.100 0.160 0.000 1.139 87 T CB 0.657 69.600 68.868 0.124 0.000 0.881 87 T HN 0.213 nan 8.240 nan 0.000 0.532 88 A N 3.562 126.421 122.820 0.066 0.000 2.375 88 A HA 0.643 5.171 4.320 0.347 0.000 0.299 88 A C -0.669 176.786 177.584 -0.216 0.000 1.044 88 A CA -1.029 50.934 52.037 -0.124 0.000 0.585 88 A CB 0.600 19.430 19.000 -0.282 0.000 1.438 88 A HN 0.531 nan 8.150 nan 0.000 0.574 89 T N 0.933 115.271 114.554 -0.360 0.000 2.794 89 T HA 0.622 5.180 4.350 0.347 0.000 0.280 89 T C -1.443 172.861 174.700 -0.659 0.000 0.987 89 T CA 0.267 62.120 62.100 -0.411 0.000 0.993 89 T CB 0.406 69.008 68.868 -0.442 0.000 0.939 89 T HN 0.365 nan 8.240 nan 0.000 0.449 90 Y N 2.050 122.185 120.300 -0.275 0.000 2.334 90 Y HA 0.511 5.269 4.550 0.346 0.000 0.336 90 Y C -0.356 175.453 175.900 -0.153 0.000 0.960 90 Y CA -1.255 56.776 58.100 -0.115 0.000 1.164 90 Y CB 0.646 39.128 38.460 0.037 0.000 1.155 90 Y HN 0.551 nan 8.280 nan 0.000 0.478 91 F N 2.140 122.229 119.950 0.230 0.000 2.404 91 F HA 0.392 5.127 4.527 0.346 0.000 0.339 91 F C 0.324 176.115 175.800 -0.015 0.000 1.105 91 F CA -0.942 57.141 58.000 0.140 0.000 1.087 91 F CB 0.876 39.995 39.000 0.198 0.000 1.143 91 F HN 0.401 nan 8.300 nan 0.000 0.491 92 c N 5.292 123.900 118.600 0.014 0.000 2.285 92 c HA 0.825 5.603 4.570 0.347 0.000 0.335 92 c C -0.567 173.275 174.090 -0.414 0.000 1.267 92 c CA -0.436 55.583 56.329 -0.516 0.000 1.762 92 c CB -0.945 41.262 42.510 -0.505 0.000 2.365 92 c HN 0.582 nan 8.230 nan 0.000 0.527 93 V N 7.423 126.989 119.914 -0.580 0.000 2.487 93 V HA 0.401 4.729 4.120 0.347 0.000 0.298 93 V C -0.261 175.622 176.094 -0.352 0.000 1.028 93 V CA -0.403 61.553 62.300 -0.572 0.000 0.860 93 V CB 1.514 32.729 31.823 -1.014 0.000 0.991 93 V HN 0.856 nan 8.190 nan 0.000 0.427 94 Q N 2.658 122.301 119.800 -0.262 0.000 2.294 94 Q HA 0.683 5.231 4.340 0.347 0.000 0.257 94 Q C -0.101 175.841 176.000 -0.097 0.000 0.955 94 Q CA -0.148 55.531 55.803 -0.208 0.000 0.936 94 Q CB 1.681 30.139 28.738 -0.467 0.000 1.188 94 Q HN 0.961 nan 8.270 nan 0.000 0.420 95 A N 3.050 125.895 122.820 0.042 0.000 2.355 95 A HA 0.440 4.969 4.320 0.347 0.000 0.324 95 A C -0.824 176.826 177.584 0.109 0.000 1.117 95 A CA -0.642 51.395 52.037 0.000 0.000 0.785 95 A CB 1.430 20.307 19.000 -0.204 0.000 1.254 95 A HN 0.626 nan 8.150 nan 0.000 0.453 96 E N 1.212 121.426 120.200 0.023 0.000 2.175 96 E HA 0.216 4.775 4.350 0.347 0.000 0.278 96 E C 0.769 177.254 176.600 -0.191 0.000 0.969 96 E CA -0.490 55.870 56.400 -0.068 0.000 0.796 96 E CB 1.296 30.979 29.700 -0.029 0.000 1.104 96 E HN 0.753 nan 8.360 nan 0.000 0.395 97 R N 3.569 123.937 120.500 -0.219 0.000 2.073 97 R HA -0.152 4.396 4.340 0.347 0.000 0.234 97 R C 1.746 177.928 176.300 -0.197 0.000 1.134 97 R CA 1.122 57.081 56.100 -0.235 0.000 0.952 97 R CB 0.003 30.176 30.300 -0.211 0.000 0.850 97 R HN 0.406 nan 8.270 nan 0.000 0.433 98 L N 0.895 122.021 121.223 -0.163 0.000 2.046 98 L HA -0.110 4.438 4.340 0.347 0.000 0.208 98 L C 2.234 179.026 176.870 -0.130 0.000 1.077 98 L CA 1.787 56.546 54.840 -0.133 0.000 0.747 98 L CB -0.577 41.414 42.059 -0.113 0.000 0.896 98 L HN 0.195 nan 8.230 nan 0.000 0.432 99 R N -1.051 119.369 120.500 -0.133 0.000 2.280 99 R HA 0.180 4.728 4.340 0.347 0.000 0.195 99 R C -0.038 176.156 176.300 -0.177 0.000 0.935 99 R CA -0.262 55.762 56.100 -0.127 0.000 1.033 99 R CB 0.181 30.424 30.300 -0.095 0.000 0.964 99 R HN 0.154 nan 8.270 nan 0.000 0.489 100 R N 1.275 121.636 120.500 -0.232 0.000 2.994 100 R HA -0.202 4.346 4.340 0.347 0.000 0.267 100 R C -1.068 174.979 176.300 -0.420 0.000 0.914 100 R CA 0.587 56.484 56.100 -0.339 0.000 0.668 100 R CB -0.933 29.184 30.300 -0.305 0.000 1.524 100 R HN 0.357 nan 8.270 nan 0.000 0.478 101 D N -1.581 118.893 120.400 0.123 0.000 2.020 101 D HA -0.003 4.846 4.640 0.347 0.000 0.321 101 D C -0.866 175.560 176.300 0.209 0.000 1.334 101 D CA 0.263 54.351 54.000 0.147 0.000 1.243 101 D CB -0.104 40.767 40.800 0.119 0.000 2.339 101 D HN 0.254 nan 8.370 nan 0.000 0.357 102 Y N 0.571 120.835 120.300 -0.060 0.000 2.331 102 Y HA 0.492 5.259 4.550 0.361 0.000 0.334 102 Y C -1.557 174.326 175.900 -0.028 0.000 0.960 102 Y CA -1.016 57.073 58.100 -0.018 0.000 1.130 102 Y CB 0.932 39.291 38.460 -0.168 0.000 1.164 102 Y HN -0.190 nan 8.280 nan 0.000 0.458 103 W N 4.788 125.733 121.300 -0.592 0.000 2.433 103 W HA 0.633 5.501 4.660 0.346 0.000 0.315 103 W C 0.480 176.693 176.519 -0.509 0.000 1.087 103 W CA -0.696 56.386 57.345 -0.437 0.000 1.205 103 W CB 1.496 30.704 29.460 -0.421 0.000 1.288 103 W HN 0.815 nan 8.180 nan 0.000 0.504 104 G N 0.885 109.697 108.800 0.021 0.000 2.651 104 G HA2 0.392 4.561 3.960 0.347 0.000 0.260 104 G HA3 0.392 4.561 3.960 0.347 0.000 0.260 104 G C 0.844 175.870 174.900 0.210 0.000 1.216 104 G CA -0.095 45.060 45.100 0.093 0.000 0.913 104 G HN 0.704 nan 8.290 nan 0.000 0.535 105 A N -0.873 122.045 122.820 0.164 0.000 2.067 105 A HA 0.459 4.987 4.320 0.347 0.000 0.219 105 A C 1.604 179.313 177.584 0.209 0.000 1.158 105 A CA 1.680 53.822 52.037 0.174 0.000 0.661 105 A CB -0.965 18.094 19.000 0.099 0.000 0.801 105 A HN 2.623 nan 8.150 nan 0.000 0.452 106 G N -2.494 106.396 108.800 0.150 0.000 2.719 106 G HA2 0.081 4.249 3.960 0.347 0.000 0.686 106 G HA3 0.081 4.249 3.960 0.347 0.000 0.686 106 G C -0.450 174.395 174.900 -0.093 0.000 1.201 106 G CA -0.322 44.677 45.100 -0.167 0.000 0.768 106 G HN 0.687 nan 8.290 nan 0.000 0.629 107 T N 2.295 116.815 114.554 -0.058 0.000 2.792 107 T HA 0.707 5.265 4.350 0.347 0.000 0.280 107 T C 0.435 175.155 174.700 0.034 0.000 0.990 107 T CA 0.045 62.160 62.100 0.025 0.000 0.960 107 T CB 1.482 70.410 68.868 0.100 0.000 0.939 107 T HN 0.862 nan 8.240 nan 0.000 0.439 108 T N 2.430 116.990 114.554 0.010 0.000 2.845 108 T HA 0.548 5.106 4.350 0.347 0.000 0.288 108 T C -0.070 174.678 174.700 0.080 0.000 0.980 108 T CA -0.654 61.460 62.100 0.024 0.000 1.071 108 T CB 1.063 69.914 68.868 -0.028 0.000 0.941 108 T HN 0.312 nan 8.240 nan 0.000 0.487 109 V N 3.504 123.508 119.914 0.150 0.000 2.448 109 V HA 0.491 4.819 4.120 0.347 0.000 0.295 109 V C 0.001 176.166 176.094 0.118 0.000 1.025 109 V CA -0.807 61.582 62.300 0.149 0.000 0.859 109 V CB 1.814 33.784 31.823 0.246 0.000 0.988 109 V HN 1.075 nan 8.190 nan 0.000 0.431 110 T N 3.771 118.373 114.554 0.080 0.000 2.809 110 T HA 0.468 5.026 4.350 0.347 0.000 0.296 110 T C -0.369 174.399 174.700 0.114 0.000 1.015 110 T CA -0.463 61.687 62.100 0.084 0.000 0.954 110 T CB 1.368 70.253 68.868 0.028 0.000 0.950 110 T HN 0.279 nan 8.240 nan 0.000 0.450 111 V N 4.291 124.282 119.914 0.128 0.000 2.320 111 V HA 0.654 4.982 4.120 0.347 0.000 0.265 111 V C 0.253 176.431 176.094 0.141 0.000 1.048 111 V CA -0.375 61.997 62.300 0.119 0.000 0.865 111 V CB 0.130 32.013 31.823 0.099 0.000 1.043 111 V HN 1.082 nan 8.190 nan 0.000 0.474 112 S N 2.523 118.320 115.700 0.161 0.000 2.570 112 S HA 0.420 5.098 4.470 0.347 0.000 0.270 112 S C 0.422 175.085 174.600 0.104 0.000 1.149 112 S CA -0.187 58.106 58.200 0.156 0.000 0.837 112 S CB 2.054 65.426 63.200 0.288 0.000 1.124 112 S HN 0.372 nan 8.310 nan 0.000 0.465 113 S N 0.850 116.574 115.700 0.040 0.000 2.496 113 S HA 0.358 5.036 4.470 0.347 0.000 0.224 113 S C 1.147 175.736 174.600 -0.018 0.000 0.996 113 S CA 0.298 58.505 58.200 0.012 0.000 0.927 113 S CB -0.497 62.698 63.200 -0.009 0.000 0.774 113 S HN 1.164 nan 8.310 nan 0.000 0.524 114 A N 1.725 124.494 122.820 -0.084 0.000 2.425 114 A HA 0.522 5.050 4.320 0.347 0.000 0.242 114 A C 0.595 178.149 177.584 -0.049 0.000 1.077 114 A CA -0.153 51.759 52.037 -0.208 0.000 0.781 114 A CB 0.258 18.872 19.000 -0.644 0.000 1.020 114 A HN 0.243 nan 8.150 nan 0.000 0.494 115 S N -0.844 114.835 115.700 -0.036 0.000 2.730 115 S HA 0.574 5.253 4.470 0.347 0.000 0.284 115 S C 0.687 175.425 174.600 0.230 0.000 1.153 115 S CA -0.373 57.886 58.200 0.098 0.000 0.995 115 S CB 0.565 63.798 63.200 0.056 0.000 1.058 115 S HN 0.846 nan 8.310 nan 0.000 0.552 116 T N 2.437 117.155 114.554 0.274 0.000 2.701 116 T HA 0.315 4.874 4.350 0.347 0.000 0.303 116 T C -0.262 174.609 174.700 0.285 0.000 1.030 116 T CA -0.205 62.115 62.100 0.368 0.000 1.010 116 T CB 0.171 69.199 68.868 0.267 0.000 1.007 116 T HN 0.491 nan 8.240 nan 0.000 0.532 117 K N 0.115 120.701 120.400 0.310 0.000 2.578 117 K HA 0.333 4.862 4.320 0.347 0.000 0.263 117 K C -0.272 176.379 176.600 0.085 0.000 0.973 117 K CA -0.409 55.983 56.287 0.175 0.000 0.909 117 K CB 1.077 33.661 32.500 0.139 0.000 1.326 117 K HN 0.865 nan 8.250 nan 0.000 0.440 118 G N 3.820 112.655 108.800 0.060 0.000 2.606 118 G HA2 0.369 4.537 3.960 0.347 0.000 0.252 118 G HA3 0.369 4.537 3.960 0.347 0.000 0.252 118 G C -2.473 172.396 174.900 -0.051 0.000 1.206 118 G CA -0.674 44.412 45.100 -0.023 0.000 0.861 118 G HN 0.357 nan 8.290 nan 0.000 0.561 119 P HA 0.355 nan 4.420 nan 0.000 0.285 119 P C -0.770 176.458 177.300 -0.120 0.000 1.269 119 P CA -0.613 62.464 63.100 -0.038 0.000 0.844 119 P CB 1.873 33.532 31.700 -0.068 0.000 1.094 120 S N 0.236 115.818 115.700 -0.197 0.000 2.442 120 S HA 0.384 5.063 4.470 0.347 0.000 0.297 120 S C -0.066 174.113 174.600 -0.701 0.000 1.131 120 S CA -0.615 57.322 58.200 -0.437 0.000 1.092 120 S CB 0.652 63.559 63.200 -0.488 0.000 0.998 120 S HN 0.186 nan 8.310 nan 0.000 0.478 121 V N 4.736 124.295 119.914 -0.591 0.000 2.350 121 V HA 0.475 4.804 4.120 0.347 0.000 0.276 121 V C -0.912 174.920 176.094 -0.437 0.000 1.028 121 V CA -0.521 61.511 62.300 -0.447 0.000 0.860 121 V CB -0.216 31.474 31.823 -0.223 0.000 0.990 121 V HN 0.679 nan 8.190 nan 0.000 0.453 122 F N 6.008 125.982 119.950 0.040 0.000 2.492 122 F HA 0.706 5.442 4.527 0.347 0.000 0.327 122 F C -2.119 173.719 175.800 0.063 0.000 1.079 122 F CA -3.103 54.925 58.000 0.046 0.000 0.967 122 F CB 1.349 40.377 39.000 0.046 0.000 1.169 122 F HN 0.292 nan 8.300 nan 0.000 0.472 123 P HA 0.281 nan 4.420 nan 0.000 0.276 123 P C -0.899 176.511 177.300 0.183 0.000 1.261 123 P CA -0.353 62.867 63.100 0.201 0.000 0.800 123 P CB 0.987 32.787 31.700 0.167 0.000 1.066 124 L N 0.582 121.908 121.223 0.171 0.000 2.529 124 L HA 0.417 4.965 4.340 0.347 0.000 0.246 124 L C 0.026 176.960 176.870 0.106 0.000 1.394 124 L CA -1.192 53.727 54.840 0.132 0.000 0.906 124 L CB -0.602 41.543 42.059 0.145 0.000 1.170 124 L HN 0.402 nan 8.230 nan 0.000 0.501 125 A N 3.836 126.711 122.820 0.091 0.000 2.598 125 A HA 0.257 4.785 4.320 0.347 0.000 0.239 125 A C -1.713 175.900 177.584 0.048 0.000 1.032 125 A CA -0.311 51.771 52.037 0.075 0.000 0.760 125 A CB -0.592 18.446 19.000 0.063 0.000 0.946 125 A HN 0.470 nan 8.150 nan 0.000 0.512 126 P HA 0.145 nan 4.420 nan 0.000 0.252 126 P C -0.611 176.697 177.300 0.013 0.000 1.694 126 P CA 0.378 63.481 63.100 0.005 0.000 1.163 126 P CB -0.911 30.783 31.700 -0.009 0.000 1.934 127 S N 0.368 116.076 115.700 0.013 0.000 3.098 127 S HA -0.140 4.539 4.470 0.347 0.000 0.854 127 S C 1.111 175.723 174.600 0.019 0.000 1.004 127 S CA 0.327 58.534 58.200 0.012 0.000 1.292 127 S CB -1.611 61.593 63.200 0.007 0.000 0.932 127 S HN 0.675 nan 8.310 nan 0.000 0.283 128 S N 1.878 117.589 115.700 0.018 0.000 2.496 128 S HA 0.137 4.815 4.470 0.347 0.000 0.224 128 S C 0.925 175.535 174.600 0.017 0.000 0.996 128 S CA 0.808 59.020 58.200 0.020 0.000 0.927 128 S CB -0.002 63.208 63.200 0.017 0.000 0.774 128 S HN 0.705 nan 8.310 nan 0.000 0.524 129 K N 0.176 120.584 120.400 0.014 0.000 2.554 129 K HA 0.264 4.792 4.320 0.347 0.000 0.211 129 K C -0.308 176.298 176.600 0.011 0.000 1.226 129 K CA 0.012 56.306 56.287 0.012 0.000 1.025 129 K CB 1.193 33.698 32.500 0.009 0.000 1.021 129 K HN 0.158 nan 8.250 nan 0.000 0.600 130 S N 1.479 117.185 115.700 0.011 0.000 2.475 130 S HA 0.315 4.993 4.470 0.347 0.000 0.249 130 S C -0.745 173.861 174.600 0.010 0.000 1.298 130 S CA -0.270 57.935 58.200 0.008 0.000 1.125 130 S CB 0.398 63.601 63.200 0.005 0.000 1.054 130 S HN 0.033 nan 8.310 nan 0.000 0.484 131 T N 2.857 117.419 114.554 0.012 0.000 2.912 131 T HA 0.642 5.200 4.350 0.347 0.000 0.288 131 T C -0.889 173.819 174.700 0.013 0.000 1.030 131 T CA -0.398 61.712 62.100 0.016 0.000 1.020 131 T CB 1.455 70.336 68.868 0.022 0.000 1.056 131 T HN 0.670 nan 8.240 nan 0.000 0.480 132 S N 0.496 116.204 115.700 0.014 0.000 3.179 132 S HA 0.207 4.886 4.470 0.347 0.000 0.739 132 S C 0.329 174.933 174.600 0.007 0.000 0.754 132 S CA 0.131 58.338 58.200 0.011 0.000 1.436 132 S CB -1.293 61.914 63.200 0.012 0.000 1.035 132 S HN 1.725 nan 8.310 nan 0.000 0.743 133 G N 0.815 109.618 108.800 0.005 0.000 2.525 133 G HA2 0.567 4.735 3.960 0.347 0.000 0.234 133 G HA3 0.567 4.735 3.960 0.347 0.000 0.234 133 G C 0.836 175.735 174.900 -0.002 0.000 3.352 133 G CA 0.907 46.008 45.100 0.002 0.000 0.863 133 G HN 2.259 nan 8.290 nan 0.000 0.529 134 G N 0.284 109.082 108.800 -0.002 0.000 2.588 134 G HA2 0.289 4.457 3.960 0.347 0.000 0.273 134 G HA3 0.289 4.457 3.960 0.347 0.000 0.273 134 G C 0.613 175.506 174.900 -0.012 0.000 1.211 134 G CA 0.947 46.044 45.100 -0.006 0.000 0.958 134 G HN 2.437 nan 8.290 nan 0.000 0.543 135 T N -1.269 113.273 114.554 -0.020 0.000 2.885 135 T HA 0.933 5.491 4.350 0.347 0.000 0.285 135 T C 0.026 174.701 174.700 -0.041 0.000 1.019 135 T CA 0.731 62.809 62.100 -0.036 0.000 1.010 135 T CB 1.948 70.789 68.868 -0.046 0.000 1.022 135 T HN 2.218 nan 8.240 nan 0.000 0.466 136 A N 1.383 124.165 122.820 -0.063 0.000 2.313 136 A HA 0.935 5.464 4.320 0.347 0.000 0.323 136 A C 1.268 178.800 177.584 -0.087 0.000 1.133 136 A CA -0.495 51.505 52.037 -0.061 0.000 0.847 136 A CB 0.578 19.548 19.000 -0.050 0.000 1.308 136 A HN 1.403 nan 8.150 nan 0.000 0.475 137 A N -0.038 122.746 122.820 -0.059 0.000 2.546 137 A HA 0.294 4.822 4.320 0.347 0.000 0.190 137 A C 1.007 178.532 177.584 -0.099 0.000 1.102 137 A CA 1.528 53.534 52.037 -0.052 0.000 0.909 137 A CB -1.203 17.786 19.000 -0.019 0.000 0.818 137 A HN 2.188 nan 8.150 nan 0.000 0.557 138 L N -3.075 118.103 121.223 -0.076 0.000 2.619 138 L HA 0.036 4.584 4.340 0.347 0.000 0.533 138 L C -0.047 176.769 176.870 -0.090 0.000 1.002 138 L CA 0.142 54.916 54.840 -0.110 0.000 1.266 138 L CB -0.839 41.045 42.059 -0.293 0.000 1.549 138 L HN 1.551 nan 8.230 nan 0.000 0.778 139 G N 2.742 111.591 108.800 0.082 0.000 2.561 139 G HA2 0.686 4.854 3.960 0.347 0.000 0.310 139 G HA3 0.686 4.854 3.960 0.347 0.000 0.310 139 G C -1.733 173.423 174.900 0.426 0.000 1.292 139 G CA 0.106 45.351 45.100 0.242 0.000 0.811 139 G HN 0.766 nan 8.290 nan 0.000 0.482 140 c N -0.790 118.062 118.600 0.419 0.000 2.880 140 c HA 0.699 5.478 4.570 0.347 0.000 0.320 140 c C -1.152 173.069 174.090 0.219 0.000 1.176 140 c CA -0.558 55.940 56.329 0.281 0.000 1.390 140 c CB 0.962 43.569 42.510 0.162 0.000 1.846 140 c HN 0.840 nan 8.230 nan 0.000 0.478 141 L N 4.663 125.997 121.223 0.184 0.000 2.316 141 L HA 0.786 5.334 4.340 0.347 0.000 0.280 141 L C -0.485 176.455 176.870 0.117 0.000 1.006 141 L CA -0.006 54.946 54.840 0.186 0.000 0.836 141 L CB 1.388 43.591 42.059 0.239 0.000 1.221 141 L HN 0.531 nan 8.230 nan 0.000 0.418 142 V N 6.701 126.679 119.914 0.106 0.000 2.334 142 V HA 0.666 4.994 4.120 0.347 0.000 0.281 142 V C -0.604 175.601 176.094 0.183 0.000 1.016 142 V CA -0.203 62.124 62.300 0.045 0.000 0.832 142 V CB 0.868 32.678 31.823 -0.021 0.000 0.999 142 V HN 0.942 nan 8.190 nan 0.000 0.439 143 K N 3.392 123.870 120.400 0.130 0.000 2.444 143 K HA 0.662 5.190 4.320 0.347 0.000 0.252 143 K C -0.914 175.776 176.600 0.151 0.000 0.993 143 K CA -0.636 55.767 56.287 0.194 0.000 0.847 143 K CB 1.697 34.308 32.500 0.185 0.000 1.340 143 K HN 0.399 nan 8.250 nan 0.000 0.446 144 D N 0.542 120.989 120.400 0.079 0.000 2.760 144 D HA -0.173 4.676 4.640 0.347 0.000 0.244 144 D C -1.180 175.158 176.300 0.064 0.000 1.123 144 D CA 1.378 55.393 54.000 0.026 0.000 0.719 144 D CB -1.540 39.292 40.800 0.054 0.000 1.045 144 D HN 0.600 nan 8.370 nan 0.000 0.426 145 Y N -1.455 118.862 120.300 0.029 0.000 2.633 145 Y HA 0.833 5.591 4.550 0.347 0.000 0.339 145 Y C -0.947 175.068 175.900 0.190 0.000 1.045 145 Y CA -1.816 56.244 58.100 -0.066 0.000 1.098 145 Y CB 1.629 39.892 38.460 -0.329 0.000 1.296 145 Y HN -0.029 nan 8.280 nan 0.000 0.494 146 F N 2.123 122.169 119.950 0.161 0.000 2.680 146 F HA 0.604 5.339 4.527 0.348 0.000 0.315 146 F C -3.225 172.851 175.800 0.461 0.000 1.099 146 F CA -1.727 56.463 58.000 0.317 0.000 1.033 146 F CB 1.992 41.086 39.000 0.157 0.000 1.285 146 F HN 0.456 nan 8.300 nan 0.000 0.457 147 P HA 0.324 nan 4.420 nan 0.000 0.314 147 P C -1.040 176.249 177.300 -0.017 0.000 1.306 147 P CA -0.304 62.279 63.100 -0.860 0.000 0.782 147 P CB 1.150 32.074 31.700 -1.293 0.000 1.337 148 E N 0.100 120.166 120.200 -0.222 0.000 2.409 148 E HA 0.178 4.736 4.350 0.347 0.000 0.257 148 E C -1.819 174.726 176.600 -0.092 0.000 1.150 148 E CA -0.892 55.450 56.400 -0.096 0.000 0.942 148 E CB -0.442 29.041 29.700 -0.362 0.000 0.979 148 E HN 0.447 nan 8.360 nan 0.000 0.447 149 P HA 0.365 nan 4.420 nan 0.000 0.295 149 P C -1.119 176.148 177.300 -0.055 0.000 1.303 149 P CA -0.631 62.448 63.100 -0.035 0.000 0.907 149 P CB 1.324 32.984 31.700 -0.067 0.000 1.322 150 V N -0.290 119.535 119.914 -0.148 0.000 2.864 150 V HA 0.646 4.974 4.120 0.347 0.000 0.314 150 V C -0.311 175.698 176.094 -0.143 0.000 1.073 150 V CA -0.347 61.805 62.300 -0.246 0.000 0.956 150 V CB 2.157 33.616 31.823 -0.607 0.000 1.023 150 V HN 0.908 nan 8.190 nan 0.000 0.435 151 T N 1.311 115.789 114.554 -0.127 0.000 2.848 151 T HA 0.782 5.340 4.350 0.347 0.000 0.285 151 T C -1.139 173.498 174.700 -0.106 0.000 0.995 151 T CA -0.632 61.414 62.100 -0.090 0.000 0.970 151 T CB 1.443 70.266 68.868 -0.075 0.000 0.976 151 T HN 0.380 nan 8.240 nan 0.000 0.441 152 V N 3.509 123.371 119.914 -0.087 0.000 2.483 152 V HA 0.733 5.061 4.120 0.347 0.000 0.297 152 V C 0.229 176.255 176.094 -0.113 0.000 1.027 152 V CA -0.721 61.497 62.300 -0.137 0.000 0.855 152 V CB 1.404 33.161 31.823 -0.111 0.000 0.995 152 V HN 1.237 nan 8.190 nan 0.000 0.424 153 S N 2.912 118.500 115.700 -0.186 0.000 2.689 153 S HA 0.821 5.500 4.470 0.347 0.000 0.306 153 S C -1.549 172.918 174.600 -0.222 0.000 1.104 153 S CA -0.783 57.367 58.200 -0.082 0.000 0.973 153 S CB 1.902 65.079 63.200 -0.039 0.000 1.121 153 S HN 0.532 nan 8.310 nan 0.000 0.523 154 W N 0.642 121.949 121.300 0.012 0.000 2.619 154 W HA 0.560 5.428 4.660 0.347 0.000 0.327 154 W C 0.135 176.680 176.519 0.042 0.000 1.027 154 W CA -0.303 57.063 57.345 0.035 0.000 1.233 154 W CB 0.732 30.215 29.460 0.039 0.000 1.370 154 W HN 1.002 nan 8.180 nan 0.000 0.453 155 N N 2.669 121.516 118.700 0.245 0.000 2.754 155 N HA -0.265 4.683 4.740 0.347 0.000 0.248 155 N C 0.132 175.693 175.510 0.085 0.000 1.093 155 N CA 0.859 54.005 53.050 0.159 0.000 0.699 155 N CB -0.835 37.765 38.487 0.189 0.000 1.016 155 N HN 0.519 nan 8.380 nan 0.000 0.552 156 S N -2.962 112.765 115.700 0.045 0.000 3.586 156 S HA -0.179 4.499 4.470 0.347 0.000 0.309 156 S C 1.262 175.881 174.600 0.033 0.000 1.195 156 S CA 1.564 59.775 58.200 0.018 0.000 0.895 156 S CB -1.684 61.523 63.200 0.010 0.000 0.983 156 S HN 1.314 nan 8.310 nan 0.000 0.563 157 G N -0.466 108.372 108.800 0.063 0.000 2.195 157 G HA2 -0.046 4.122 3.960 0.347 0.000 0.224 157 G HA3 -0.046 4.122 3.960 0.347 0.000 0.224 157 G C 0.928 175.870 174.900 0.070 0.000 0.990 157 G CA 0.945 46.082 45.100 0.062 0.000 0.639 157 G HN 1.653 nan 8.290 nan 0.000 0.514 158 A N -0.163 122.705 122.820 0.080 0.000 1.858 158 A HA 0.388 4.916 4.320 0.347 0.000 0.216 158 A C 1.388 179.024 177.584 0.087 0.000 1.190 158 A CA 1.452 53.533 52.037 0.073 0.000 0.617 158 A CB -0.110 18.933 19.000 0.071 0.000 0.827 158 A HN 0.985 nan 8.150 nan 0.000 0.443 159 L N 0.505 121.812 121.223 0.140 0.000 2.278 159 L HA 0.273 4.821 4.340 0.347 0.000 0.287 159 L C 0.443 177.372 176.870 0.098 0.000 1.072 159 L CA 0.133 55.048 54.840 0.125 0.000 0.819 159 L CB 1.343 43.516 42.059 0.190 0.000 1.176 159 L HN 0.285 nan 8.230 nan 0.000 0.435 160 T N 0.847 115.417 114.554 0.027 0.000 2.969 160 T HA 0.070 4.629 4.350 0.347 0.000 0.258 160 T C 0.600 175.261 174.700 -0.065 0.000 0.962 160 T CA 0.001 62.102 62.100 0.002 0.000 0.903 160 T CB 0.397 69.270 68.868 0.008 0.000 1.177 160 T HN 0.444 nan 8.240 nan 0.000 0.511 161 S N 0.531 116.184 115.700 -0.079 0.000 2.499 161 S HA 0.471 5.150 4.470 0.347 0.000 0.275 161 S C 1.353 175.841 174.600 -0.187 0.000 1.257 161 S CA 0.575 58.706 58.200 -0.115 0.000 1.050 161 S CB 0.616 63.770 63.200 -0.077 0.000 0.937 161 S HN 0.681 nan 8.310 nan 0.000 0.490 162 G N 2.725 111.384 108.800 -0.235 0.000 2.212 162 G HA2 -0.249 3.919 3.960 0.347 0.000 0.266 162 G HA3 -0.249 3.919 3.960 0.347 0.000 0.266 162 G C 0.248 174.889 174.900 -0.432 0.000 0.978 162 G CA 0.220 45.138 45.100 -0.303 0.000 0.632 162 G HN 0.763 nan 8.290 nan 0.000 0.537 163 V N 0.784 120.465 119.914 -0.388 0.000 2.599 163 V HA 0.367 4.695 4.120 0.347 0.000 0.300 163 V C 0.499 176.354 176.094 -0.399 0.000 1.034 163 V CA 0.527 62.624 62.300 -0.339 0.000 1.115 163 V CB 0.781 32.507 31.823 -0.161 0.000 0.934 163 V HN 0.449 nan 8.190 nan 0.000 0.485 164 H N 1.764 120.744 119.070 -0.149 0.000 3.078 164 H HA 0.338 5.103 4.556 0.347 0.000 0.319 164 H C -0.420 174.684 175.328 -0.373 0.000 0.995 164 H CA -0.521 55.341 56.048 -0.310 0.000 1.417 164 H CB 1.266 30.777 29.762 -0.418 0.000 1.598 164 H HN 0.645 nan 8.280 nan 0.000 0.515 165 T N 4.640 119.115 114.554 -0.133 0.000 2.733 165 T HA 0.232 4.790 4.350 0.347 0.000 0.294 165 T C -0.128 174.472 174.700 -0.166 0.000 0.956 165 T CA -0.480 61.602 62.100 -0.031 0.000 0.987 165 T CB 0.084 68.991 68.868 0.065 0.000 0.920 165 T HN 0.190 nan 8.240 nan 0.000 0.470 166 F N 3.285 123.303 119.950 0.114 0.000 2.370 166 F HA 0.437 5.172 4.527 0.348 0.000 0.324 166 F C -1.637 174.212 175.800 0.082 0.000 1.116 166 F CA -2.588 55.460 58.000 0.080 0.000 1.123 166 F CB -0.211 38.830 39.000 0.070 0.000 1.238 166 F HN 0.330 nan 8.300 nan 0.000 0.536 167 P HA 0.140 nan 4.420 nan 0.000 0.268 167 P C -1.006 176.416 177.300 0.203 0.000 1.208 167 P CA -0.296 62.908 63.100 0.173 0.000 0.777 167 P CB 0.355 32.140 31.700 0.140 0.000 0.875 168 A N 2.365 125.294 122.820 0.182 0.000 2.354 168 A HA 0.382 4.910 4.320 0.347 0.000 0.269 168 A C -0.224 177.513 177.584 0.255 0.000 1.109 168 A CA -0.325 51.858 52.037 0.244 0.000 0.800 168 A CB 0.261 19.420 19.000 0.265 0.000 1.045 168 A HN 0.409 nan 8.150 nan 0.000 0.489 169 V N 3.347 123.404 119.914 0.239 0.000 2.483 169 V HA 0.350 4.678 4.120 0.347 0.000 0.295 169 V C -0.468 175.714 176.094 0.146 0.000 1.035 169 V CA -0.623 61.784 62.300 0.178 0.000 0.896 169 V CB 1.502 33.383 31.823 0.096 0.000 0.986 169 V HN 0.837 nan 8.190 nan 0.000 0.447 170 L N 6.778 128.037 121.223 0.060 0.000 2.278 170 L HA 0.409 4.957 4.340 0.347 0.000 0.287 170 L C 0.311 177.077 176.870 -0.174 0.000 1.072 170 L CA 0.526 55.216 54.840 -0.251 0.000 0.819 170 L CB 0.837 42.730 42.059 -0.277 0.000 1.176 170 L HN 0.718 nan 8.230 nan 0.000 0.435 171 Q N 2.061 121.738 119.800 -0.204 0.000 2.407 171 Q HA 0.176 4.725 4.340 0.347 0.000 0.214 171 Q C 1.314 177.240 176.000 -0.124 0.000 1.043 171 Q CA 0.352 56.080 55.803 -0.125 0.000 0.983 171 Q CB 0.645 29.321 28.738 -0.104 0.000 1.211 171 Q HN 0.835 nan 8.270 nan 0.000 0.564 172 S N -0.702 114.948 115.700 -0.083 0.000 2.447 172 S HA -0.158 4.521 4.470 0.347 0.000 0.233 172 S C 1.719 176.267 174.600 -0.086 0.000 1.006 172 S CA 1.224 59.380 58.200 -0.073 0.000 0.957 172 S CB -0.344 62.826 63.200 -0.050 0.000 0.773 172 S HN 0.639 nan 8.310 nan 0.000 0.507 173 S N 0.647 116.289 115.700 -0.097 0.000 2.515 173 S HA 0.352 5.031 4.470 0.347 0.000 0.231 173 S C 1.685 176.196 174.600 -0.148 0.000 0.987 173 S CA 0.497 58.635 58.200 -0.104 0.000 0.936 173 S CB -0.885 62.262 63.200 -0.089 0.000 0.766 173 S HN 1.514 nan 8.310 nan 0.000 0.528 174 G N 0.067 108.759 108.800 -0.180 0.000 2.141 174 G HA2 -0.188 3.980 3.960 0.347 0.000 0.242 174 G HA3 -0.188 3.980 3.960 0.347 0.000 0.242 174 G C -0.303 174.419 174.900 -0.297 0.000 0.982 174 G CA 0.221 45.182 45.100 -0.231 0.000 0.662 174 G HN 0.453 nan 8.290 nan 0.000 0.527 175 L N -0.307 120.748 121.223 -0.279 0.000 2.334 175 L HA 0.797 5.345 4.340 0.347 0.000 0.272 175 L C 0.256 176.865 176.870 -0.435 0.000 1.020 175 L CA -1.747 52.938 54.840 -0.258 0.000 0.812 175 L CB 1.045 43.016 42.059 -0.146 0.000 1.264 175 L HN 0.121 nan 8.230 nan 0.000 0.439 176 Y N 0.293 120.380 120.300 -0.355 0.000 2.335 176 Y HA 0.601 5.360 4.550 0.348 0.000 0.323 176 Y C 0.471 176.059 175.900 -0.520 0.000 1.224 176 Y CA -0.015 57.762 58.100 -0.538 0.000 1.241 176 Y CB 1.808 39.722 38.460 -0.911 0.000 1.235 176 Y HN 0.490 nan 8.280 nan 0.000 0.492 177 S N 2.579 118.278 115.700 -0.001 0.000 2.572 177 S HA 0.761 5.440 4.470 0.347 0.000 0.274 177 S C -1.823 172.925 174.600 0.247 0.000 1.150 177 S CA -0.639 57.646 58.200 0.141 0.000 0.944 177 S CB 0.401 63.652 63.200 0.085 0.000 1.071 177 S HN 0.579 nan 8.310 nan 0.000 0.479 178 L N 1.906 123.318 121.223 0.315 0.000 2.409 178 L HA 1.014 5.562 4.340 0.347 0.000 0.255 178 L C -0.867 176.148 176.870 0.242 0.000 1.027 178 L CA -0.496 54.510 54.840 0.276 0.000 0.834 178 L CB 1.798 44.041 42.059 0.307 0.000 1.426 178 L HN 0.515 nan 8.230 nan 0.000 0.411 179 S N -0.028 115.837 115.700 0.275 0.000 2.570 179 S HA 0.856 5.534 4.470 0.347 0.000 0.286 179 S C -0.672 174.201 174.600 0.455 0.000 1.099 179 S CA -0.585 57.793 58.200 0.298 0.000 0.913 179 S CB 1.515 64.837 63.200 0.204 0.000 1.085 179 S HN 0.981 nan 8.310 nan 0.000 0.480 180 S N 1.141 117.090 115.700 0.415 0.000 2.733 180 S HA 0.651 5.329 4.470 0.347 0.000 0.294 180 S C -0.616 174.282 174.600 0.497 0.000 1.149 180 S CA -0.600 57.872 58.200 0.452 0.000 1.034 180 S CB 0.295 63.750 63.200 0.424 0.000 1.015 180 S HN 1.338 nan 8.310 nan 0.000 0.486 181 V N 2.622 122.757 119.914 0.367 0.000 2.919 181 V HA 0.990 5.318 4.120 0.347 0.000 0.316 181 V C -0.918 175.097 176.094 -0.132 0.000 1.077 181 V CA -0.699 61.697 62.300 0.161 0.000 0.977 181 V CB 1.733 33.693 31.823 0.227 0.000 1.039 181 V HN 0.622 nan 8.190 nan 0.000 0.441 182 V N 1.458 121.139 119.914 -0.388 0.000 2.686 182 V HA 0.546 4.874 4.120 0.347 0.000 0.306 182 V C 0.048 175.907 176.094 -0.391 0.000 1.065 182 V CA -0.073 61.910 62.300 -0.528 0.000 0.894 182 V CB 1.624 32.870 31.823 -0.962 0.000 1.004 182 V HN 1.172 nan 8.190 nan 0.000 0.424 183 T N 4.312 118.702 114.554 -0.273 0.000 2.806 183 T HA 0.713 5.272 4.350 0.347 0.000 0.290 183 T C -0.533 174.029 174.700 -0.229 0.000 0.966 183 T CA -0.154 61.825 62.100 -0.201 0.000 1.060 183 T CB 0.834 69.635 68.868 -0.112 0.000 0.927 183 T HN 1.186 nan 8.240 nan 0.000 0.485 184 V N 2.825 122.605 119.914 -0.223 0.000 3.114 184 V HA 0.804 5.132 4.120 0.347 0.000 0.308 184 V C -2.932 173.105 176.094 -0.096 0.000 1.168 184 V CA -2.877 59.312 62.300 -0.185 0.000 1.015 184 V CB 1.887 33.514 31.823 -0.326 0.000 1.050 184 V HN 0.691 nan 8.190 nan 0.000 0.433 185 P HA 0.144 nan 4.420 nan 0.000 0.266 185 P C 0.861 178.168 177.300 0.012 0.000 1.215 185 P CA 0.445 63.542 63.100 -0.006 0.000 0.763 185 P CB 1.349 33.056 31.700 0.012 0.000 0.806 186 S N 2.434 118.136 115.700 0.003 0.000 2.423 186 S HA -0.163 4.516 4.470 0.347 0.000 0.238 186 S C 1.860 176.480 174.600 0.034 0.000 1.028 186 S CA 1.851 60.059 58.200 0.014 0.000 1.000 186 S CB -0.409 62.795 63.200 0.007 0.000 0.797 186 S HN 0.554 nan 8.310 nan 0.000 0.487 187 S N 1.056 116.775 115.700 0.032 0.000 2.380 187 S HA -0.120 4.558 4.470 0.347 0.000 0.217 187 S C 1.970 176.602 174.600 0.055 0.000 1.036 187 S CA 1.275 59.496 58.200 0.035 0.000 1.050 187 S CB -0.876 62.340 63.200 0.027 0.000 1.016 187 S HN 0.498 nan 8.310 nan 0.000 0.419 188 S N 1.271 117.016 115.700 0.073 0.000 2.512 188 S HA -0.011 4.667 4.470 0.347 0.000 0.253 188 S C 1.539 176.227 174.600 0.147 0.000 0.984 188 S CA 0.285 58.544 58.200 0.099 0.000 0.962 188 S CB -0.769 62.518 63.200 0.144 0.000 0.747 188 S HN 0.321 nan 8.310 nan 0.000 0.525 189 L N -0.106 121.212 121.223 0.158 0.000 2.151 189 L HA -0.219 4.330 4.340 0.347 0.000 0.215 189 L C 2.339 179.285 176.870 0.126 0.000 1.084 189 L CA 1.558 56.510 54.840 0.188 0.000 0.764 189 L CB -0.598 41.525 42.059 0.106 0.000 0.891 189 L HN 0.490 nan 8.230 nan 0.000 0.435 190 G N -2.572 106.268 108.800 0.066 0.000 2.742 190 G HA2 -0.090 4.078 3.960 0.347 0.000 0.204 190 G HA3 -0.090 4.078 3.960 0.347 0.000 0.204 190 G C 1.394 176.292 174.900 -0.004 0.000 1.126 190 G CA 0.593 45.711 45.100 0.030 0.000 0.829 190 G HN 0.201 nan 8.290 nan 0.000 0.574 191 T N 0.292 114.843 114.554 -0.004 0.000 2.929 191 T HA 0.006 4.564 4.350 0.347 0.000 0.271 191 T C 1.020 175.679 174.700 -0.068 0.000 1.085 191 T CA 1.161 63.247 62.100 -0.024 0.000 1.125 191 T CB 0.025 68.888 68.868 -0.009 0.000 0.874 191 T HN 0.311 nan 8.240 nan 0.000 0.494 192 Q N 0.549 120.278 119.800 -0.117 0.000 2.345 192 Q HA 0.510 5.058 4.340 0.347 0.000 0.268 192 Q C -0.655 175.042 176.000 -0.504 0.000 1.054 192 Q CA -0.467 55.163 55.803 -0.289 0.000 0.835 192 Q CB 2.003 30.546 28.738 -0.325 0.000 1.339 192 Q HN 0.069 nan 8.270 nan 0.000 0.447 193 T N 2.394 116.636 114.554 -0.520 0.000 2.867 193 T HA 0.644 5.202 4.350 0.347 0.000 0.282 193 T C -1.511 172.835 174.700 -0.590 0.000 1.000 193 T CA -0.163 61.685 62.100 -0.420 0.000 1.042 193 T CB 0.255 69.027 68.868 -0.160 0.000 0.973 193 T HN 0.434 nan 8.240 nan 0.000 0.465 194 Y N 3.794 124.167 120.300 0.122 0.000 2.326 194 Y HA 0.656 5.414 4.550 0.347 0.000 0.329 194 Y C -0.126 175.937 175.900 0.271 0.000 0.973 194 Y CA -1.041 57.191 58.100 0.220 0.000 1.162 194 Y CB 1.224 39.806 38.460 0.203 0.000 1.147 194 Y HN 0.497 nan 8.280 nan 0.000 0.456 195 I N 3.626 124.435 120.570 0.399 0.000 2.533 195 I HA 0.434 4.813 4.170 0.347 0.000 0.290 195 I C -0.827 175.235 176.117 -0.092 0.000 1.056 195 I CA -0.724 60.669 61.300 0.155 0.000 1.057 195 I CB 1.484 39.519 38.000 0.057 0.000 1.240 195 I HN 0.763 nan 8.210 nan 0.000 0.423 196 c N 4.220 122.525 118.600 -0.491 0.000 2.273 196 c HA 0.601 5.379 4.570 0.347 0.000 0.328 196 c C -0.502 173.263 174.090 -0.541 0.000 1.275 196 c CA -0.842 54.832 56.329 -1.092 0.000 1.704 196 c CB -0.112 41.443 42.510 -1.593 0.000 2.326 196 c HN 0.685 nan 8.230 nan 0.000 0.517 197 N N 3.983 122.415 118.700 -0.446 0.000 2.462 197 N HA 0.387 5.335 4.740 0.347 0.000 0.242 197 N C -0.295 175.069 175.510 -0.244 0.000 1.010 197 N CA -0.216 52.679 53.050 -0.258 0.000 0.939 197 N CB 1.461 39.848 38.487 -0.167 0.000 1.127 197 N HN 0.652 nan 8.380 nan 0.000 0.509 198 V N 2.074 121.861 119.914 -0.211 0.000 2.743 198 V HA 0.420 4.748 4.120 0.347 0.000 0.301 198 V C 0.277 176.291 176.094 -0.133 0.000 1.057 198 V CA -0.718 61.473 62.300 -0.182 0.000 1.006 198 V CB 1.348 33.060 31.823 -0.185 0.000 1.024 198 V HN 0.691 nan 8.190 nan 0.000 0.473 199 N N 0.853 119.481 118.700 -0.120 0.000 2.503 199 N HA 0.240 5.188 4.740 0.347 0.000 0.287 199 N C -1.293 174.183 175.510 -0.056 0.000 1.096 199 N CA -0.510 52.492 53.050 -0.079 0.000 0.936 199 N CB 1.275 39.716 38.487 -0.077 0.000 1.570 199 N HN 0.852 nan 8.380 nan 0.000 0.504 200 H N 3.150 122.133 119.070 -0.144 0.000 2.551 200 H HA 0.294 5.059 4.556 0.348 0.000 0.321 200 H C 0.012 175.293 175.328 -0.079 0.000 1.028 200 H CA -0.374 55.589 56.048 -0.143 0.000 1.215 200 H CB 1.261 30.942 29.762 -0.135 0.000 1.414 200 H HN 0.529 nan 8.280 nan 0.000 0.480 201 K N 4.014 124.227 120.400 -0.311 0.000 2.116 201 K HA 0.048 4.576 4.320 0.347 0.000 0.203 201 K C -1.150 175.285 176.600 -0.274 0.000 1.052 201 K CA 0.658 56.809 56.287 -0.228 0.000 0.952 201 K CB -0.519 31.879 32.500 -0.170 0.000 0.729 201 K HN 0.474 nan 8.250 nan 0.000 0.446 202 P HA -0.150 nan 4.420 nan 0.000 0.224 202 P C 0.527 177.771 177.300 -0.093 0.000 1.142 202 P CA 1.370 64.289 63.100 -0.301 0.000 0.778 202 P CB 0.137 31.612 31.700 -0.374 0.000 0.764 203 S N -3.749 111.931 115.700 -0.033 0.000 2.687 203 S HA 0.120 4.798 4.470 0.347 0.000 0.247 203 S C 0.832 175.479 174.600 0.078 0.000 1.050 203 S CA -0.237 58.046 58.200 0.138 0.000 1.063 203 S CB -0.818 62.589 63.200 0.345 0.000 1.039 203 S HN 0.016 nan 8.310 nan 0.000 0.580 204 N N 1.143 119.856 118.700 0.021 0.000 2.776 204 N HA -0.121 4.828 4.740 0.347 0.000 0.250 204 N C -1.122 174.402 175.510 0.023 0.000 1.112 204 N CA 1.041 54.095 53.050 0.007 0.000 0.733 204 N CB -1.438 37.053 38.487 0.007 0.000 1.097 204 N HN 0.553 nan 8.380 nan 0.000 0.558 205 T N 1.167 115.754 114.554 0.056 0.000 2.832 205 T HA 0.221 4.779 4.350 0.347 0.000 0.296 205 T C 0.576 175.276 174.700 0.000 0.000 0.968 205 T CA 0.133 62.255 62.100 0.036 0.000 1.107 205 T CB 1.960 70.861 68.868 0.055 0.000 0.916 205 T HN 0.030 nan 8.240 nan 0.000 0.517 206 K N 3.336 123.722 120.400 -0.022 0.000 2.895 206 K HA 0.311 4.839 4.320 0.347 0.000 0.191 206 K C -0.809 175.760 176.600 -0.052 0.000 1.117 206 K CA -0.283 55.979 56.287 -0.042 0.000 0.988 206 K CB 1.315 33.794 32.500 -0.035 0.000 1.181 206 K HN 0.555 nan 8.250 nan 0.000 0.598 207 V N 0.438 120.309 119.914 -0.071 0.000 2.837 207 V HA 0.586 4.914 4.120 0.347 0.000 0.310 207 V C -1.070 174.964 176.094 -0.099 0.000 1.059 207 V CA -0.209 62.045 62.300 -0.078 0.000 1.004 207 V CB 1.666 33.437 31.823 -0.087 0.000 1.045 207 V HN 0.506 nan 8.190 nan 0.000 0.465 208 D N 3.353 123.701 120.400 -0.087 0.000 2.780 208 D HA 0.558 5.407 4.640 0.347 0.000 0.242 208 D C -1.078 175.176 176.300 -0.078 0.000 1.135 208 D CA -0.557 53.383 54.000 -0.100 0.000 0.859 208 D CB 1.759 42.515 40.800 -0.073 0.000 1.530 208 D HN 0.502 nan 8.370 nan 0.000 0.493 209 K N 1.489 121.833 120.400 -0.093 0.000 2.378 209 K HA 0.357 4.885 4.320 0.347 0.000 0.252 209 K C -1.047 175.560 176.600 0.011 0.000 0.931 209 K CA -0.782 55.483 56.287 -0.037 0.000 0.794 209 K CB 2.386 34.865 32.500 -0.036 0.000 1.181 209 K HN 0.327 nan 8.250 nan 0.000 0.425 210 K N 2.611 123.044 120.400 0.055 0.000 2.201 210 K HA 0.286 4.814 4.320 0.347 0.000 0.278 210 K C -0.896 175.790 176.600 0.143 0.000 1.027 210 K CA -0.484 55.865 56.287 0.104 0.000 0.909 210 K CB 1.055 33.602 32.500 0.079 0.000 1.062 210 K HN 0.230 nan 8.250 nan 0.000 0.465 211 V N 4.733 124.777 119.914 0.216 0.000 2.326 211 V HA 0.271 4.599 4.120 0.347 0.000 0.281 211 V C -0.563 175.653 176.094 0.204 0.000 1.015 211 V CA -0.779 61.653 62.300 0.220 0.000 0.823 211 V CB 1.202 33.202 31.823 0.295 0.000 1.009 211 V HN 0.704 nan 8.190 nan 0.000 0.436 212 E N 4.500 124.788 120.200 0.147 0.000 2.256 212 E HA 0.619 5.177 4.350 0.347 0.000 0.267 212 E C -2.314 174.344 176.600 0.097 0.000 0.892 212 E CA -2.239 54.236 56.400 0.125 0.000 0.775 212 E CB 1.714 31.472 29.700 0.096 0.000 1.207 212 E HN 0.357 nan 8.360 nan 0.000 0.420 3082 L N 0.000 121.173 121.223 -0.083 0.000 2.949 3082 L HA 0.000 4.548 4.340 0.347 0.000 0.249 3082 L CA 0.000 54.814 54.840 -0.043 0.000 0.813 3082 L CB 0.000 42.047 42.059 -0.020 0.000 0.961 3082 L HN 0.000 nan 8.230 nan 0.000 0.502