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 2al4_1_A DATA FIRST_RESID 4 DATA SEQUENCE KTVVVTTILE SPYVMMKKNH EMLEGNERYE GYCVDLAAEI AKHCGFKYKL DATA SEQUENCE TIVGDGKYGA RDADTKIWNG MVGELVYGKA DIAIAPLTIT LVREEVIDFS DATA SEQUENCE KPFMSLGISI MIKKGTPIES AEDLSKQTEI AYGTLDSGST KEFFRRSKIA DATA SEQUENCE VFDKMWTYMR SAEPSVFVRT TAEGVARVRK SKGKYAYLLE STMNEYIEQR DATA SEQUENCE KPcDTMKVGG NLDSKGYGIA TPKGSSLGNA VNLAVLKLNE QGLLDKLKNK DATA SEQUENCE WWYDKGEc 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 K HA 0.000 nan 4.320 nan 0.000 0.191 4 K C 0.000 176.615 176.600 0.025 0.000 0.988 4 K CA 0.000 56.296 56.287 0.014 0.000 0.838 4 K CB 0.000 nan 32.500 nan 0.000 1.064 5 T N 2.836 117.406 114.554 0.028 0.000 2.829 5 T HA 0.434 4.783 4.350 -0.001 0.000 0.293 5 T C 0.179 174.892 174.700 0.021 0.000 0.970 5 T CA 0.134 62.263 62.100 0.047 0.000 1.168 5 T CB 0.705 69.591 68.868 0.030 0.000 0.911 5 T HN 0.351 nan 8.240 nan 0.000 0.535 6 V N 5.593 125.527 119.914 0.032 0.000 2.470 6 V HA 0.100 4.220 4.120 -0.001 0.000 0.276 6 V C 0.547 176.647 176.094 0.010 0.000 1.040 6 V CA -0.511 61.742 62.300 -0.080 0.000 1.008 6 V CB 0.979 32.577 31.823 -0.375 0.000 0.990 6 V HN 0.646 nan 8.190 nan 0.000 0.477 7 V N 6.787 126.684 119.914 -0.028 0.000 2.427 7 V HA 0.194 4.313 4.120 -0.001 0.000 0.268 7 V C 0.181 176.268 176.094 -0.012 0.000 1.046 7 V CA -0.187 62.112 62.300 -0.001 0.000 0.970 7 V CB 1.332 33.144 31.823 -0.018 0.000 1.001 7 V HN 0.610 nan 8.190 nan 0.000 0.476 8 V N 4.481 124.417 119.914 0.036 0.000 2.370 8 V HA 0.361 4.480 4.120 -0.001 0.000 0.283 8 V C 0.403 176.480 176.094 -0.028 0.000 1.023 8 V CA -0.258 62.048 62.300 0.010 0.000 0.857 8 V CB 1.771 33.640 31.823 0.077 0.000 0.985 8 V HN 0.907 nan 8.190 nan 0.000 0.443 9 T N 3.763 118.280 114.554 -0.061 0.000 2.837 9 T HA 0.613 4.962 4.350 -0.001 0.000 0.285 9 T C -0.233 174.402 174.700 -0.108 0.000 0.984 9 T CA 0.063 62.114 62.100 -0.082 0.000 1.049 9 T CB 1.290 70.111 68.868 -0.079 0.000 0.947 9 T HN 0.918 nan 8.240 nan 0.000 0.472 10 T N 3.537 118.004 114.554 -0.146 0.000 2.681 10 T HA 0.700 5.050 4.350 -0.001 0.000 0.296 10 T C -1.657 172.910 174.700 -0.221 0.000 1.157 10 T CA -0.680 61.313 62.100 -0.178 0.000 1.025 10 T CB 1.181 69.940 68.868 -0.181 0.000 1.441 10 T HN 0.675 nan 8.240 nan 0.000 0.504 11 I N 1.374 121.795 120.570 -0.247 0.000 2.647 11 I HA 0.525 4.694 4.170 -0.001 0.000 0.295 11 I C -1.099 174.903 176.117 -0.191 0.000 1.078 11 I CA -1.283 59.856 61.300 -0.267 0.000 1.048 11 I CB 1.737 39.460 38.000 -0.461 0.000 1.239 11 I HN 0.571 nan 8.210 nan 0.000 0.421 12 L N 6.136 127.272 121.223 -0.144 0.000 2.462 12 L HA 0.264 4.603 4.340 -0.001 0.000 0.283 12 L C -0.644 176.208 176.870 -0.031 0.000 1.166 12 L CA 0.332 55.124 54.840 -0.080 0.000 0.964 12 L CB -0.272 41.758 42.059 -0.049 0.000 1.294 12 L HN 0.476 nan 8.230 nan 0.000 0.449 13 E N 1.898 122.100 120.200 0.003 0.000 2.281 13 E HA 0.292 4.642 4.350 -0.001 0.000 0.266 13 E C -1.003 175.648 176.600 0.086 0.000 0.893 13 E CA -0.378 56.081 56.400 0.098 0.000 0.798 13 E CB 1.515 31.312 29.700 0.160 0.000 1.245 13 E HN 0.302 nan 8.360 nan 0.000 0.410 14 S N 5.639 121.317 115.700 -0.036 0.000 2.564 14 S HA 0.275 4.744 4.470 -0.001 0.000 0.278 14 S C -1.892 172.194 174.600 -0.856 0.000 1.333 14 S CA -0.839 57.155 58.200 -0.344 0.000 1.048 14 S CB 0.960 64.053 63.200 -0.179 0.000 0.900 14 S HN 0.516 nan 8.310 nan 0.000 0.505 15 P HA 0.202 nan 4.420 nan 0.000 0.259 15 P C -0.138 176.636 177.300 -0.877 0.000 1.530 15 P CA -0.078 62.336 63.100 -1.143 0.000 1.022 15 P CB -0.048 30.838 31.700 -1.357 0.000 1.514 16 Y N 0.022 120.069 120.300 -0.422 0.000 2.153 16 Y HA 0.014 4.564 4.550 -0.001 0.000 0.289 16 Y C 1.414 177.144 175.900 -0.282 0.000 1.127 16 Y CA 0.963 58.923 58.100 -0.234 0.000 1.131 16 Y CB -0.275 38.124 38.460 -0.101 0.000 0.995 16 Y HN -0.243 nan 8.280 nan 0.000 0.505 17 V N 1.258 121.119 119.914 -0.088 0.000 2.612 17 V HA 0.371 4.491 4.120 -0.001 0.000 0.301 17 V C -0.651 175.387 176.094 -0.094 0.000 1.059 17 V CA -0.958 61.265 62.300 -0.127 0.000 0.886 17 V CB 1.744 33.481 31.823 -0.143 0.000 1.007 17 V HN 0.099 nan 8.190 nan 0.000 0.426 18 M N 4.519 124.085 119.600 -0.056 0.000 2.593 18 M HA 0.653 5.132 4.480 -0.001 0.000 0.290 18 M C -1.009 175.342 176.300 0.085 0.000 1.244 18 M CA -0.804 54.497 55.300 0.002 0.000 0.857 18 M CB 2.460 35.047 32.600 -0.022 0.000 1.738 18 M HN 0.333 nan 8.290 nan 0.000 0.461 19 M N 1.833 121.463 119.600 0.050 0.000 2.200 19 M HA 0.314 4.794 4.480 -0.001 0.000 0.355 19 M C -0.237 176.096 176.300 0.056 0.000 1.283 19 M CA 0.131 55.416 55.300 -0.025 0.000 1.124 19 M CB 0.045 32.506 32.600 -0.232 0.000 1.625 19 M HN 0.527 nan 8.290 nan 0.000 0.463 20 K N 2.039 122.484 120.400 0.075 0.000 2.355 20 K HA 0.127 4.447 4.320 -0.001 0.000 0.270 20 K C 1.399 178.100 176.600 0.168 0.000 1.003 20 K CA 0.193 56.551 56.287 0.117 0.000 0.957 20 K CB 0.507 33.061 32.500 0.090 0.000 0.939 20 K HN 0.710 nan 8.250 nan 0.000 0.482 21 K N 2.206 122.678 120.400 0.120 0.000 2.113 21 K HA -0.174 4.146 4.320 -0.001 0.000 0.208 21 K C 1.040 177.672 176.600 0.052 0.000 1.047 21 K CA 2.212 58.558 56.287 0.098 0.000 0.928 21 K CB -0.868 nan 32.500 nan 0.000 0.716 21 K HN 0.853 nan 8.250 nan 0.000 0.446 22 N N 0.341 119.057 118.700 0.026 0.000 2.380 22 N HA 0.019 4.758 4.740 -0.001 0.000 0.255 22 N C 0.898 176.359 175.510 -0.081 0.000 1.158 22 N CA 0.476 53.496 53.050 -0.049 0.000 0.878 22 N CB -0.518 37.953 38.487 -0.026 0.000 1.138 22 N HN 0.776 nan 8.380 nan 0.000 0.509 23 H N -1.061 117.980 119.070 -0.048 0.000 2.422 23 H HA -0.038 4.517 4.556 -0.001 0.000 0.298 23 H C 1.842 177.119 175.328 -0.085 0.000 1.098 23 H CA 2.012 58.004 56.048 -0.093 0.000 1.315 23 H CB -0.518 29.164 29.762 -0.133 0.000 1.382 23 H HN 0.344 nan 8.280 nan 0.000 0.523 24 E N 1.640 121.478 120.200 -0.604 0.000 2.209 24 E HA -0.061 4.289 4.350 -0.001 0.000 0.196 24 E C 1.875 178.386 176.600 -0.148 0.000 0.993 24 E CA 1.599 57.794 56.400 -0.342 0.000 0.819 24 E CB -0.458 29.027 29.700 -0.358 0.000 0.745 24 E HN 0.538 nan 8.360 nan 0.000 0.477 25 M N -0.464 119.061 119.600 -0.125 0.000 2.383 25 M HA 0.391 4.870 4.480 -0.001 0.000 0.247 25 M C 0.034 176.304 176.300 -0.050 0.000 1.117 25 M CA 0.104 55.361 55.300 -0.072 0.000 0.995 25 M CB -0.289 32.274 32.600 -0.062 0.000 1.480 25 M HN 0.180 nan 8.290 nan 0.000 0.485 26 L N -0.362 120.831 121.223 -0.050 0.000 2.286 26 L HA 0.553 4.892 4.340 -0.001 0.000 0.265 26 L C 0.194 177.036 176.870 -0.046 0.000 1.012 26 L CA -0.855 53.960 54.840 -0.041 0.000 0.818 26 L CB 1.600 43.636 42.059 -0.039 0.000 1.337 26 L HN -0.045 nan 8.230 nan 0.000 0.438 27 E N 0.061 120.233 120.200 -0.046 0.000 2.277 27 E HA 0.490 4.839 4.350 -0.001 0.000 0.266 27 E C 0.179 176.748 176.600 -0.052 0.000 0.901 27 E CA 0.051 56.425 56.400 -0.044 0.000 0.782 27 E CB 1.973 31.655 29.700 -0.030 0.000 1.228 27 E HN 0.734 nan 8.360 nan 0.000 0.424 28 G N 3.114 111.891 108.800 -0.039 0.000 2.652 28 G HA2 -0.415 3.544 3.960 -0.001 0.000 0.318 28 G HA3 -0.415 3.544 3.960 -0.001 0.000 0.318 28 G C 0.827 175.729 174.900 0.003 0.000 1.295 28 G CA 0.652 45.744 45.100 -0.013 0.000 0.999 28 G HN 0.577 nan 8.290 nan 0.000 0.548 29 N N 1.507 120.222 118.700 0.026 0.000 2.348 29 N HA -0.047 4.692 4.740 -0.001 0.000 0.185 29 N C 1.873 177.433 175.510 0.083 0.000 1.019 29 N CA 1.429 54.548 53.050 0.115 0.000 0.880 29 N CB -0.224 38.261 38.487 -0.003 0.000 0.965 29 N HN 0.596 nan 8.380 nan 0.000 0.437 30 E N 0.679 120.874 120.200 -0.008 0.000 2.409 30 E HA -0.054 4.295 4.350 -0.001 0.000 0.198 30 E C 1.543 178.096 176.600 -0.079 0.000 1.024 30 E CA 0.261 56.652 56.400 -0.016 0.000 0.861 30 E CB -0.045 29.643 29.700 -0.019 0.000 0.788 30 E HN 0.448 nan 8.360 nan 0.000 0.521 31 R N -0.360 119.990 120.500 -0.249 0.000 2.235 31 R HA -0.026 4.313 4.340 -0.001 0.000 0.213 31 R C 0.210 176.210 176.300 -0.499 0.000 1.059 31 R CA 0.607 56.450 56.100 -0.429 0.000 0.997 31 R CB 0.089 29.950 30.300 -0.731 0.000 0.884 31 R HN 0.107 nan 8.270 nan 0.000 0.462 32 Y N 0.425 120.737 120.300 0.021 0.000 2.528 32 Y HA 0.328 4.877 4.550 -0.001 0.000 0.335 32 Y C 0.097 176.003 175.900 0.010 0.000 1.093 32 Y CA -1.509 56.588 58.100 -0.005 0.000 1.134 32 Y CB 1.269 39.715 38.460 -0.024 0.000 1.253 32 Y HN -0.015 nan 8.280 nan 0.000 0.478 33 E N -0.011 120.275 120.200 0.143 0.000 2.413 33 E HA 0.828 5.178 4.350 -0.001 0.000 0.277 33 E C -0.736 175.702 176.600 -0.271 0.000 0.958 33 E CA -1.231 55.201 56.400 0.053 0.000 0.779 33 E CB 2.634 32.452 29.700 0.196 0.000 1.278 33 E HN 0.931 nan 8.360 nan 0.000 0.456 34 G N 0.167 108.519 108.800 -0.746 0.000 2.369 34 G HA2 -0.119 3.841 3.960 -0.001 0.000 0.307 34 G HA3 -0.119 3.841 3.960 -0.001 0.000 0.307 34 G C -0.634 173.459 174.900 -1.347 0.000 1.327 34 G CA -0.325 43.824 45.100 -1.585 0.000 0.963 34 G HN 0.610 nan 8.290 nan 0.000 0.590 35 Y N -0.060 119.364 120.300 -1.460 0.000 2.128 35 Y HA -0.133 4.416 4.550 -0.001 0.000 0.284 35 Y C 2.956 178.748 175.900 -0.180 0.000 1.154 35 Y CA 3.109 60.874 58.100 -0.559 0.000 1.149 35 Y CB -0.410 38.010 38.460 -0.067 0.000 0.976 35 Y HN 0.547 nan 8.280 nan 0.000 0.505 36 C N -0.977 118.391 119.300 0.113 0.000 2.448 36 C HA -0.046 4.413 4.460 -0.001 0.000 0.280 36 C C 2.741 177.672 174.990 -0.097 0.000 1.398 36 C CA 0.756 59.798 59.018 0.040 0.000 1.774 36 C CB -1.138 26.667 27.740 0.108 0.000 1.888 36 C HN 0.503 nan 8.230 nan 0.000 0.519 37 V N 1.040 120.885 119.914 -0.116 0.000 2.379 37 V HA -0.154 3.965 4.120 -0.001 0.000 0.245 37 V C 2.087 178.165 176.094 -0.027 0.000 1.044 37 V CA 2.077 64.352 62.300 -0.041 0.000 1.036 37 V CB -0.599 31.218 31.823 -0.010 0.000 0.664 37 V HN 0.421 nan 8.190 nan 0.000 0.453 38 D N -0.030 120.336 120.400 -0.058 0.000 2.117 38 D HA -0.128 4.512 4.640 -0.001 0.000 0.198 38 D C 1.918 178.146 176.300 -0.119 0.000 0.982 38 D CA 1.014 55.004 54.000 -0.016 0.000 0.828 38 D CB -0.244 40.606 40.800 0.082 0.000 0.967 38 D HN 0.319 nan 8.370 nan 0.000 0.464 39 L N 0.817 121.893 121.223 -0.245 0.000 2.056 39 L HA -0.002 4.338 4.340 -0.001 0.000 0.207 39 L C 2.082 178.810 176.870 -0.236 0.000 1.078 39 L CA 1.567 56.233 54.840 -0.289 0.000 0.749 39 L CB -0.810 40.993 42.059 -0.427 0.000 0.901 39 L HN -0.032 nan 8.230 nan 0.000 0.433 40 A N -0.359 122.324 122.820 -0.229 0.000 1.908 40 A HA -0.157 4.162 4.320 -0.001 0.000 0.218 40 A C 2.466 179.778 177.584 -0.454 0.000 1.181 40 A CA 1.968 53.808 52.037 -0.329 0.000 0.627 40 A CB -1.216 17.611 19.000 -0.289 0.000 0.818 40 A HN 0.571 nan 8.150 nan 0.000 0.445 41 A N -0.658 122.032 122.820 -0.215 0.000 1.902 41 A HA -0.161 4.158 4.320 -0.001 0.000 0.217 41 A C 2.002 179.511 177.584 -0.124 0.000 1.181 41 A CA 1.747 53.739 52.037 -0.074 0.000 0.623 41 A CB -0.410 18.639 19.000 0.082 0.000 0.818 41 A HN 0.475 nan 8.150 nan 0.000 0.443 42 E N -0.152 119.989 120.200 -0.099 0.000 2.047 42 E HA -0.117 4.232 4.350 -0.001 0.000 0.191 42 E C 2.082 178.672 176.600 -0.017 0.000 0.987 42 E CA 0.800 57.192 56.400 -0.013 0.000 0.799 42 E CB -0.345 29.358 29.700 0.005 0.000 0.752 42 E HN 0.531 nan 8.360 nan 0.000 0.449 43 I N 1.192 121.676 120.570 -0.144 0.000 2.208 43 I HA -0.233 3.937 4.170 -0.001 0.000 0.245 43 I C 2.405 178.301 176.117 -0.368 0.000 1.097 43 I CA 1.117 62.323 61.300 -0.157 0.000 1.363 43 I CB -1.389 36.534 38.000 -0.129 0.000 1.051 43 I HN -0.051 nan 8.210 nan 0.000 0.413 44 A N 0.720 123.154 122.820 -0.642 0.000 1.902 44 A HA -0.205 4.114 4.320 -0.001 0.000 0.217 44 A C 2.367 179.526 177.584 -0.709 0.000 1.181 44 A CA 1.426 52.720 52.037 -1.238 0.000 0.623 44 A CB -0.451 18.027 19.000 -0.870 0.000 0.818 44 A HN 0.347 nan 8.150 nan 0.000 0.443 45 K N -1.066 119.118 120.400 -0.359 0.000 2.057 45 K HA -0.146 4.174 4.320 -0.001 0.000 0.207 45 K C 1.927 178.343 176.600 -0.306 0.000 1.049 45 K CA 1.476 57.598 56.287 -0.276 0.000 0.931 45 K CB -0.357 31.996 32.500 -0.245 0.000 0.714 45 K HN 0.623 nan 8.250 nan 0.000 0.440 46 H N -0.711 118.245 119.070 -0.190 0.000 2.462 46 H HA -0.004 4.552 4.556 -0.001 0.000 0.292 46 H C 1.819 177.081 175.328 -0.109 0.000 1.049 46 H CA 0.886 56.861 56.048 -0.122 0.000 1.334 46 H CB 0.190 29.896 29.762 -0.092 0.000 1.404 46 H HN 0.237 nan 8.280 nan 0.000 0.544 47 C N -0.272 118.977 119.300 -0.084 0.000 2.799 47 C HA 0.277 4.737 4.460 -0.001 0.000 0.267 47 C C 1.587 176.579 174.990 0.003 0.000 1.257 47 C CA 0.501 59.520 59.018 0.001 0.000 1.702 47 C CB -0.378 27.445 27.740 0.137 0.000 1.934 47 C HN 0.770 nan 8.230 nan 0.000 0.594 48 G N 1.890 110.607 108.800 -0.138 0.000 2.256 48 G HA2 -0.223 3.736 3.960 -0.001 0.000 0.272 48 G HA3 -0.223 3.736 3.960 -0.001 0.000 0.272 48 G C -0.349 174.584 174.900 0.056 0.000 1.076 48 G CA 0.530 45.596 45.100 -0.057 0.000 0.882 48 G HN 0.756 nan 8.290 nan 0.000 0.497 49 F N -2.524 117.451 119.950 0.042 0.000 2.588 49 F HA 0.955 5.482 4.527 -0.000 0.000 0.314 49 F C -0.146 175.732 175.800 0.129 0.000 1.069 49 F CA -1.759 56.279 58.000 0.063 0.000 0.931 49 F CB 0.749 39.779 39.000 0.050 0.000 1.260 49 F HN 0.389 nan 8.300 nan 0.000 0.465 50 K N 1.179 121.833 120.400 0.423 0.000 2.098 50 K HA 0.744 5.064 4.320 -0.001 0.000 0.261 50 K C -1.621 175.274 176.600 0.491 0.000 0.987 50 K CA 0.014 56.495 56.287 0.324 0.000 0.916 50 K CB 0.717 33.299 32.500 0.136 0.000 1.039 50 K HN 1.099 nan 8.250 nan 0.000 0.455 51 Y N -1.879 118.546 120.300 0.207 0.000 2.655 51 Y HA 0.715 5.265 4.550 -0.001 0.000 0.336 51 Y C -0.577 175.382 175.900 0.098 0.000 1.154 51 Y CA -1.667 56.540 58.100 0.179 0.000 1.055 51 Y CB 1.768 40.402 38.460 0.289 0.000 1.295 51 Y HN 0.587 nan 8.280 nan 0.000 0.465 52 K N 2.769 123.233 120.400 0.107 0.000 2.578 52 K HA 0.518 4.838 4.320 -0.001 0.000 0.250 52 K C -1.879 174.796 176.600 0.125 0.000 0.955 52 K CA -0.536 55.765 56.287 0.022 0.000 0.825 52 K CB 1.209 33.718 32.500 0.016 0.000 1.151 52 K HN 0.903 nan 8.250 nan 0.000 0.432 53 L N 3.634 124.941 121.223 0.139 0.000 2.380 53 L HA 0.286 4.625 4.340 -0.001 0.000 0.273 53 L C 0.282 177.157 176.870 0.008 0.000 1.138 53 L CA -0.052 54.840 54.840 0.087 0.000 0.832 53 L CB 1.116 43.208 42.059 0.055 0.000 1.124 53 L HN 0.782 nan 8.230 nan 0.000 0.454 54 T N 0.634 115.150 114.554 -0.064 0.000 2.916 54 T HA 0.532 4.882 4.350 -0.001 0.000 0.298 54 T C -0.487 174.132 174.700 -0.135 0.000 1.031 54 T CA -0.862 61.200 62.100 -0.064 0.000 0.993 54 T CB 1.597 70.453 68.868 -0.021 0.000 1.045 54 T HN 0.153 nan 8.240 nan 0.000 0.454 55 I N 3.408 123.897 120.570 -0.135 0.000 2.416 55 I HA 0.202 4.372 4.170 -0.001 0.000 0.288 55 I C 1.163 177.223 176.117 -0.094 0.000 1.051 55 I CA -0.997 60.213 61.300 -0.150 0.000 1.375 55 I CB 1.050 38.977 38.000 -0.122 0.000 1.407 55 I HN 0.700 nan 8.210 nan 0.000 0.516 56 V N 7.918 127.766 119.914 -0.111 0.000 2.625 56 V HA -0.017 4.103 4.120 -0.001 0.000 0.305 56 V C 1.659 177.722 176.094 -0.053 0.000 1.055 56 V CA 1.008 63.260 62.300 -0.081 0.000 1.209 56 V CB 0.843 32.600 31.823 -0.109 0.000 0.877 56 V HN 1.044 nan 8.190 nan 0.000 0.489 57 G N 5.185 113.969 108.800 -0.027 0.000 2.476 57 G HA2 -0.273 3.686 3.960 -0.001 0.000 0.218 57 G HA3 -0.273 3.686 3.960 -0.001 0.000 0.218 57 G C 0.874 175.770 174.900 -0.008 0.000 1.164 57 G CA 0.980 46.072 45.100 -0.012 0.000 0.768 57 G HN 1.039 nan 8.290 nan 0.000 0.560 58 D N -0.533 119.866 120.400 -0.003 0.000 2.328 58 D HA 0.234 4.874 4.640 -0.001 0.000 0.221 58 D C 1.678 177.977 176.300 -0.001 0.000 1.072 58 D CA 0.450 54.454 54.000 0.006 0.000 0.850 58 D CB -0.698 40.116 40.800 0.023 0.000 0.922 58 D HN 0.517 nan 8.370 nan 0.000 0.516 59 G N 0.295 109.078 108.800 -0.029 0.000 2.233 59 G HA2 -0.349 3.611 3.960 -0.001 0.000 0.270 59 G HA3 -0.349 3.611 3.960 -0.001 0.000 0.270 59 G C 0.074 174.940 174.900 -0.056 0.000 1.011 59 G CA 0.632 45.701 45.100 -0.051 0.000 0.762 59 G HN 0.504 nan 8.290 nan 0.000 0.511 60 K N -1.792 118.582 120.400 -0.043 0.000 2.221 60 K HA 0.609 4.928 4.320 -0.001 0.000 0.243 60 K C 0.631 177.200 176.600 -0.052 0.000 0.968 60 K CA -1.077 55.220 56.287 0.016 0.000 0.846 60 K CB 1.129 33.681 32.500 0.087 0.000 1.141 60 K HN -0.001 nan 8.250 nan 0.000 0.434 61 Y N 0.416 120.746 120.300 0.049 0.000 2.176 61 Y HA 0.095 4.645 4.550 -0.001 0.000 0.291 61 Y C 1.107 177.058 175.900 0.086 0.000 1.122 61 Y CA 1.093 59.219 58.100 0.044 0.000 1.128 61 Y CB 0.516 39.000 38.460 0.040 0.000 1.005 61 Y HN 0.782 nan 8.280 nan 0.000 0.509 62 G N -0.764 108.216 108.800 0.298 0.000 2.196 62 G HA2 0.492 4.452 3.960 -0.001 0.000 0.215 62 G HA3 0.492 4.452 3.960 -0.001 0.000 0.215 62 G C -1.776 173.358 174.900 0.389 0.000 1.640 62 G CA -0.442 44.851 45.100 0.322 0.000 0.946 62 G HN 0.438 nan 8.290 nan 0.000 0.710 63 A N 2.304 125.332 122.820 0.348 0.000 2.594 63 A HA 0.919 5.239 4.320 -0.001 0.000 0.295 63 A C -0.338 177.109 177.584 -0.228 0.000 1.071 63 A CA -0.785 51.323 52.037 0.117 0.000 0.685 63 A CB 1.794 20.817 19.000 0.039 0.000 1.285 63 A HN 1.145 nan 8.150 nan 0.000 0.405 64 R N 1.778 121.801 120.500 -0.794 0.000 2.207 64 R HA 0.218 4.557 4.340 -0.001 0.000 0.334 64 R C -0.887 175.126 176.300 -0.479 0.000 1.013 64 R CA -0.459 54.996 56.100 -1.075 0.000 0.858 64 R CB 0.588 29.880 30.300 -1.679 0.000 1.094 64 R HN 0.849 nan 8.270 nan 0.000 0.457 65 D N 3.487 123.706 120.400 -0.302 0.000 2.458 65 D HA -0.021 4.618 4.640 -0.001 0.000 0.243 65 D C -0.811 175.395 176.300 -0.157 0.000 1.146 65 D CA 0.217 54.117 54.000 -0.167 0.000 0.877 65 D CB 0.963 41.705 40.800 -0.097 0.000 1.176 65 D HN 0.620 nan 8.370 nan 0.000 0.461 66 A N 3.155 125.906 122.820 -0.114 0.000 2.395 66 A HA 0.532 4.851 4.320 -0.001 0.000 0.286 66 A C 0.936 178.485 177.584 -0.059 0.000 1.193 66 A CA 0.908 52.893 52.037 -0.086 0.000 0.852 66 A CB -0.148 18.816 19.000 -0.060 0.000 1.118 66 A HN 0.883 nan 8.150 nan 0.000 0.524 67 D N 0.821 121.189 120.400 -0.054 0.000 2.099 67 D HA -0.235 4.405 4.640 -0.001 0.000 0.258 67 D C 1.492 177.772 176.300 -0.034 0.000 0.640 67 D CA 1.368 55.346 54.000 -0.036 0.000 1.464 67 D CB -1.906 nan 40.800 nan 0.000 1.394 67 D HN 1.545 nan 8.370 nan 0.000 0.752 68 T N -2.772 111.758 114.554 -0.040 0.000 3.043 68 T HA 0.372 4.721 4.350 -0.001 0.000 0.263 68 T C 2.196 176.879 174.700 -0.029 0.000 1.094 68 T CA 3.393 65.475 62.100 -0.030 0.000 1.127 68 T CB 0.290 69.140 68.868 -0.030 0.000 0.905 68 T HN 2.289 nan 8.240 nan 0.000 0.490 69 K N 0.288 120.648 120.400 -0.066 0.000 3.274 69 K HA -0.149 4.170 4.320 -0.001 0.000 0.300 69 K C 0.276 176.836 176.600 -0.067 0.000 1.230 69 K CA 1.498 57.730 56.287 -0.091 0.000 0.884 69 K CB -2.937 29.547 32.500 -0.027 0.000 1.242 69 K HN 0.798 nan 8.250 nan 0.000 0.467 70 I N -0.438 120.113 120.570 -0.033 0.000 2.396 70 I HA 0.499 4.669 4.170 -0.001 0.000 0.292 70 I C 0.735 176.898 176.117 0.077 0.000 0.999 70 I CA -0.977 60.391 61.300 0.112 0.000 1.310 70 I CB 1.117 39.153 38.000 0.060 0.000 1.404 70 I HN 0.354 nan 8.210 nan 0.000 0.496 71 W N 5.830 127.295 121.300 0.275 0.000 2.365 71 W HA 0.231 4.890 4.660 -0.001 0.000 0.316 71 W C 0.361 177.005 176.519 0.208 0.000 1.164 71 W CA -0.154 57.297 57.345 0.176 0.000 1.204 71 W CB 0.737 30.233 29.460 0.061 0.000 1.213 71 W HN 0.513 nan 8.180 nan 0.000 0.539 72 N N 1.519 120.431 118.700 0.353 0.000 2.813 72 N HA 0.795 5.535 4.740 -0.001 0.000 0.320 72 N C 0.558 176.201 175.510 0.221 0.000 1.315 72 N CA 0.029 53.220 53.050 0.236 0.000 0.871 72 N CB -0.005 38.564 38.487 0.137 0.000 1.241 72 N HN 0.690 nan 8.380 nan 0.000 0.602 73 G N -0.763 108.118 108.800 0.136 0.000 2.641 73 G HA2 -0.308 3.651 3.960 -0.001 0.000 0.254 73 G HA3 -0.308 3.651 3.960 -0.001 0.000 0.254 73 G C 0.618 175.550 174.900 0.052 0.000 1.315 73 G CA 0.492 45.643 45.100 0.085 0.000 0.907 73 G HN 0.667 nan 8.290 nan 0.000 0.572 74 M N -0.532 119.067 119.600 -0.001 0.000 2.213 74 M HA -0.087 4.392 4.480 -0.001 0.000 0.263 74 M C 2.773 179.045 176.300 -0.046 0.000 1.062 74 M CA 1.895 57.170 55.300 -0.041 0.000 1.105 74 M CB -0.504 32.048 32.600 -0.080 0.000 1.385 74 M HN 0.377 nan 8.290 nan 0.000 0.417 75 V N 0.295 120.198 119.914 -0.019 0.000 2.295 75 V HA -0.207 3.913 4.120 -0.001 0.000 0.246 75 V C 2.597 178.597 176.094 -0.157 0.000 1.049 75 V CA 2.243 64.458 62.300 -0.142 0.000 1.024 75 V CB -1.660 30.081 31.823 -0.138 0.000 0.648 75 V HN 0.622 nan 8.190 nan 0.000 0.447 76 G N -0.370 108.461 108.800 0.052 0.000 2.442 76 G HA2 -0.220 3.740 3.960 -0.001 0.000 0.219 76 G HA3 -0.220 3.740 3.960 -0.001 0.000 0.219 76 G C 1.442 176.404 174.900 0.102 0.000 1.141 76 G CA 0.712 45.904 45.100 0.154 0.000 0.763 76 G HN 0.519 nan 8.290 nan 0.000 0.554 77 E N 0.408 120.640 120.200 0.054 0.000 2.118 77 E HA -0.075 4.274 4.350 -0.001 0.000 0.195 77 E C 2.639 179.213 176.600 -0.043 0.000 0.992 77 E CA 0.615 57.032 56.400 0.029 0.000 0.804 77 E CB -0.236 29.459 29.700 -0.008 0.000 0.741 77 E HN 0.466 nan 8.360 nan 0.000 0.458 78 L N 0.259 121.406 121.223 -0.127 0.000 2.068 78 L HA -0.101 4.238 4.340 -0.001 0.000 0.204 78 L C 2.591 179.315 176.870 -0.243 0.000 1.076 78 L CA 0.509 55.238 54.840 -0.185 0.000 0.753 78 L CB -0.451 41.462 42.059 -0.242 0.000 0.910 78 L HN -0.050 nan 8.230 nan 0.000 0.439 79 V N -0.946 118.743 119.914 -0.375 0.000 2.407 79 V HA -0.290 3.830 4.120 -0.001 0.000 0.248 79 V C 1.734 177.511 176.094 -0.529 0.000 1.055 79 V CA 1.738 63.706 62.300 -0.553 0.000 1.049 79 V CB -0.622 30.688 31.823 -0.855 0.000 0.662 79 V HN 0.373 nan 8.190 nan 0.000 0.455 80 Y N 0.183 120.458 120.300 -0.041 0.000 2.468 80 Y HA 0.472 5.021 4.550 -0.001 0.000 0.268 80 Y C 1.790 177.673 175.900 -0.029 0.000 1.177 80 Y CA -0.055 58.034 58.100 -0.018 0.000 1.265 80 Y CB -0.282 38.182 38.460 0.007 0.000 1.103 80 Y HN 0.297 nan 8.280 nan 0.000 0.522 81 G N -0.140 108.673 108.800 0.021 0.000 2.176 81 G HA2 -0.395 3.564 3.960 -0.001 0.000 0.252 81 G HA3 -0.395 3.564 3.960 -0.001 0.000 0.252 81 G C 1.197 176.103 174.900 0.010 0.000 1.024 81 G CA 0.734 45.833 45.100 -0.001 0.000 0.755 81 G HN 0.517 nan 8.290 nan 0.000 0.507 82 K N -1.602 118.812 120.400 0.022 0.000 2.262 82 K HA 0.797 5.117 4.320 -0.001 0.000 0.200 82 K C 1.238 177.830 176.600 -0.013 0.000 1.049 82 K CA 2.086 58.382 56.287 0.015 0.000 0.979 82 K CB 0.300 32.822 32.500 0.035 0.000 0.773 82 K HN 2.160 nan 8.250 nan 0.000 0.474 83 A N 0.334 123.133 122.820 -0.035 0.000 2.454 83 A HA 0.574 4.894 4.320 -0.001 0.000 0.302 83 A C -0.666 176.868 177.584 -0.083 0.000 1.079 83 A CA -0.232 51.772 52.037 -0.055 0.000 0.731 83 A CB 1.294 20.258 19.000 -0.060 0.000 1.299 83 A HN 0.111 nan 8.150 nan 0.000 0.413 84 D N 0.009 120.350 120.400 -0.098 0.000 2.366 84 D HA 0.220 4.860 4.640 -0.001 0.000 0.205 84 D C 0.020 176.226 176.300 -0.155 0.000 1.022 84 D CA 1.061 54.982 54.000 -0.132 0.000 0.868 84 D CB 0.789 41.494 40.800 -0.157 0.000 0.953 84 D HN 0.478 nan 8.370 nan 0.000 0.514 85 I N -0.381 120.107 120.570 -0.137 0.000 2.842 85 I HA 0.412 4.582 4.170 -0.001 0.000 0.296 85 I C -2.121 173.935 176.117 -0.102 0.000 1.538 85 I CA -0.776 60.444 61.300 -0.132 0.000 0.994 85 I CB 2.081 39.993 38.000 -0.146 0.000 1.372 85 I HN -0.205 nan 8.210 nan 0.000 0.478 86 A N 7.644 130.407 122.820 -0.094 0.000 2.319 86 A HA 0.789 5.109 4.320 -0.001 0.000 0.310 86 A C -1.133 176.433 177.584 -0.031 0.000 1.152 86 A CA -0.391 51.603 52.037 -0.072 0.000 0.783 86 A CB 0.732 19.683 19.000 -0.081 0.000 1.184 86 A HN 0.543 nan 8.150 nan 0.000 0.474 87 I N 2.678 123.220 120.570 -0.045 0.000 2.464 87 I HA 0.600 4.770 4.170 -0.001 0.000 0.277 87 I C 0.264 176.355 176.117 -0.043 0.000 1.040 87 I CA 0.096 61.365 61.300 -0.050 0.000 1.153 87 I CB 1.112 39.049 38.000 -0.105 0.000 1.274 87 I HN 0.803 nan 8.210 nan 0.000 0.469 88 A N 7.568 130.404 122.820 0.027 0.000 2.511 88 A HA 0.703 5.022 4.320 -0.001 0.000 0.293 88 A C -2.784 174.762 177.584 -0.063 0.000 1.098 88 A CA -0.883 51.129 52.037 -0.042 0.000 0.643 88 A CB 1.222 20.144 19.000 -0.131 0.000 1.302 88 A HN 0.325 nan 8.150 nan 0.000 0.446 89 P HA 0.275 nan 4.420 nan 0.000 0.226 89 P C -0.824 175.971 177.300 -0.841 0.000 1.783 89 P CA 0.177 62.491 63.100 -1.310 0.000 0.980 89 P CB -0.410 30.171 31.700 -1.865 0.000 1.967 90 L N 2.099 123.172 121.223 -0.249 0.000 2.260 90 L HA 0.306 4.646 4.340 -0.001 0.000 0.289 90 L C 0.126 177.092 176.870 0.160 0.000 1.057 90 L CA 0.143 55.044 54.840 0.102 0.000 0.811 90 L CB 0.706 42.922 42.059 0.261 0.000 1.184 90 L HN -0.037 nan 8.230 nan 0.000 0.429 91 T N 6.350 120.983 114.554 0.132 0.000 2.870 91 T HA 0.314 4.664 4.350 -0.001 0.000 0.300 91 T C 0.532 175.070 174.700 -0.270 0.000 0.989 91 T CA 0.033 62.151 62.100 0.031 0.000 1.139 91 T CB 0.043 68.908 68.868 -0.005 0.000 0.920 91 T HN 0.400 nan 8.240 nan 0.000 0.537 92 I N 4.483 124.718 120.570 -0.559 0.000 2.436 92 I HA 0.211 4.381 4.170 -0.001 0.000 0.289 92 I C 1.096 176.928 176.117 -0.475 0.000 1.083 92 I CA -0.069 60.614 61.300 -1.029 0.000 1.372 92 I CB 0.084 37.584 38.000 -0.834 0.000 1.408 92 I HN 0.710 nan 8.210 nan 0.000 0.516 93 T N 2.800 117.167 114.554 -0.311 0.000 2.906 93 T HA 0.330 4.679 4.350 -0.001 0.000 0.295 93 T C 0.481 175.180 174.700 -0.002 0.000 1.075 93 T CA -0.893 61.151 62.100 -0.093 0.000 1.005 93 T CB 1.916 70.784 68.868 -0.000 0.000 1.136 93 T HN 0.353 nan 8.240 nan 0.000 0.498 94 L N 2.752 123.982 121.223 0.012 0.000 1.989 94 L HA -0.029 4.311 4.340 -0.001 0.000 0.211 94 L C 2.717 179.643 176.870 0.093 0.000 1.071 94 L CA 2.633 57.497 54.840 0.042 0.000 0.749 94 L CB -1.034 41.038 42.059 0.023 0.000 0.890 94 L HN 0.801 nan 8.230 nan 0.000 0.431 95 V N -2.310 117.679 119.914 0.125 0.000 2.469 95 V HA -0.252 3.868 4.120 -0.001 0.000 0.251 95 V C 2.555 178.806 176.094 0.261 0.000 1.064 95 V CA 2.007 64.435 62.300 0.213 0.000 1.066 95 V CB -1.069 30.906 31.823 0.253 0.000 0.667 95 V HN 0.494 nan 8.190 nan 0.000 0.461 96 R N 0.302 120.929 120.500 0.211 0.000 2.093 96 R HA -0.019 4.321 4.340 -0.001 0.000 0.224 96 R C 2.403 178.753 176.300 0.083 0.000 1.101 96 R CA 1.335 57.487 56.100 0.087 0.000 0.979 96 R CB -0.319 30.147 30.300 0.277 0.000 0.877 96 R HN 0.607 nan 8.270 nan 0.000 0.441 97 E N 1.265 121.597 120.200 0.221 0.000 2.333 97 E HA -0.179 4.171 4.350 -0.001 0.000 0.198 97 E C 1.160 177.790 176.600 0.050 0.000 1.007 97 E CA 1.110 57.625 56.400 0.191 0.000 0.845 97 E CB 0.164 29.972 29.700 0.180 0.000 0.766 97 E HN 0.326 nan 8.360 nan 0.000 0.507 98 E N -0.898 119.326 120.200 0.040 0.000 2.285 98 E HA -0.093 4.257 4.350 -0.001 0.000 0.194 98 E C 1.708 178.287 176.600 -0.035 0.000 0.997 98 E CA 1.128 57.542 56.400 0.023 0.000 0.845 98 E CB 0.450 30.193 29.700 0.072 0.000 0.782 98 E HN 0.366 nan 8.360 nan 0.000 0.491 99 V N -1.641 118.194 119.914 -0.133 0.000 3.612 99 V HA 0.281 4.401 4.120 -0.001 0.000 0.268 99 V C 0.698 176.601 176.094 -0.318 0.000 1.365 99 V CA -0.323 61.830 62.300 -0.246 0.000 1.044 99 V CB -0.211 31.352 31.823 -0.434 0.000 0.820 99 V HN 0.109 nan 8.190 nan 0.000 0.444 100 I N -2.728 117.645 120.570 -0.329 0.000 3.174 100 I HA 0.743 4.913 4.170 -0.001 0.000 0.313 100 I C -1.585 174.337 176.117 -0.325 0.000 1.155 100 I CA -0.817 60.257 61.300 -0.377 0.000 0.977 100 I CB 2.242 39.917 38.000 -0.542 0.000 1.248 100 I HN -0.194 nan 8.210 nan 0.000 0.453 101 D N 1.925 122.129 120.400 -0.326 0.000 2.163 101 D HA 0.563 5.202 4.640 -0.001 0.000 0.248 101 D C -1.326 174.788 176.300 -0.311 0.000 1.035 101 D CA 0.245 54.121 54.000 -0.206 0.000 0.872 101 D CB 1.999 42.728 40.800 -0.118 0.000 1.183 101 D HN 0.289 nan 8.370 nan 0.000 0.445 102 F N 0.417 120.351 119.950 -0.027 0.000 2.532 102 F HA 0.246 4.773 4.527 -0.001 0.000 0.321 102 F C 1.034 176.845 175.800 0.018 0.000 1.089 102 F CA -0.789 57.211 58.000 0.000 0.000 0.926 102 F CB 1.594 40.593 39.000 -0.002 0.000 1.168 102 F HN 0.140 nan 8.300 nan 0.000 0.459 103 S N 2.209 118.071 115.700 0.270 0.000 2.634 103 S HA 0.425 4.894 4.470 -0.001 0.000 0.261 103 S C -0.067 174.634 174.600 0.168 0.000 1.271 103 S CA -1.020 57.288 58.200 0.181 0.000 0.985 103 S CB 0.646 63.956 63.200 0.184 0.000 0.968 103 S HN 0.391 nan 8.310 nan 0.000 0.568 104 K N 1.328 121.796 120.400 0.114 0.000 2.380 104 K HA 0.264 4.584 4.320 -0.001 0.000 0.267 104 K C -2.527 174.127 176.600 0.090 0.000 0.990 104 K CA -1.617 54.713 56.287 0.072 0.000 0.946 104 K CB -0.597 31.934 32.500 0.052 0.000 0.937 104 K HN 0.463 nan 8.250 nan 0.000 0.491 105 P HA -0.024 nan 4.420 nan 0.000 0.265 105 P C 0.120 177.444 177.300 0.039 0.000 1.193 105 P CA 0.154 63.221 63.100 -0.056 0.000 0.765 105 P CB 0.105 31.713 31.700 -0.154 0.000 0.823 106 F N 1.080 121.081 119.950 0.083 0.000 2.731 106 F HA 0.524 5.050 4.527 -0.001 0.000 0.298 106 F C 0.339 176.207 175.800 0.113 0.000 1.106 106 F CA -0.214 57.855 58.000 0.114 0.000 1.329 106 F CB 0.207 39.312 39.000 0.175 0.000 1.100 106 F HN 0.113 nan 8.300 nan 0.000 0.592 107 M N 1.501 120.915 119.600 -0.310 0.000 2.365 107 M HA 0.431 4.911 4.480 -0.001 0.000 0.287 107 M C -1.234 174.805 176.300 -0.435 0.000 1.154 107 M CA -0.611 54.533 55.300 -0.259 0.000 0.941 107 M CB 2.020 34.515 32.600 -0.174 0.000 1.704 107 M HN 0.117 nan 8.290 nan 0.000 0.479 108 S N 5.260 120.758 115.700 -0.337 0.000 2.617 108 S HA 0.933 5.403 4.470 -0.001 0.000 0.283 108 S C -0.758 173.595 174.600 -0.411 0.000 1.189 108 S CA -0.674 57.313 58.200 -0.354 0.000 1.036 108 S CB 1.731 64.796 63.200 -0.225 0.000 1.014 108 S HN 0.854 nan 8.310 nan 0.000 0.522 109 L N -2.036 118.939 121.223 -0.413 0.000 2.999 109 L HA 0.986 5.326 4.340 -0.001 0.000 0.274 109 L C -0.559 176.131 176.870 -0.300 0.000 1.044 109 L CA -0.516 54.108 54.840 -0.360 0.000 0.943 109 L CB 0.891 42.651 42.059 -0.498 0.000 1.522 109 L HN 1.075 nan 8.230 nan 0.000 0.400 110 G N 0.234 108.887 108.800 -0.245 0.000 2.704 110 G HA2 0.619 4.579 3.960 -0.001 0.000 0.293 110 G HA3 0.619 4.579 3.960 -0.001 0.000 0.293 110 G C -1.154 173.591 174.900 -0.259 0.000 1.421 110 G CA -0.814 44.129 45.100 -0.262 0.000 0.870 110 G HN 0.677 nan 8.290 nan 0.000 0.492 111 I N 1.536 121.884 120.570 -0.370 0.000 2.692 111 I HA 0.317 4.486 4.170 -0.001 0.000 0.284 111 I C 0.938 176.920 176.117 -0.225 0.000 1.159 111 I CA 0.474 61.569 61.300 -0.342 0.000 1.423 111 I CB 1.119 38.769 38.000 -0.583 0.000 1.380 111 I HN 0.625 nan 8.210 nan 0.000 0.580 112 S N 6.026 121.645 115.700 -0.134 0.000 2.685 112 S HA 0.697 5.166 4.470 -0.001 0.000 0.282 112 S C -0.807 173.766 174.600 -0.046 0.000 1.159 112 S CA -0.984 57.173 58.200 -0.072 0.000 0.833 112 S CB 1.691 64.868 63.200 -0.038 0.000 1.151 112 S HN 0.395 nan 8.310 nan 0.000 0.485 113 I N 1.520 122.078 120.570 -0.020 0.000 2.354 113 I HA 0.412 4.581 4.170 -0.001 0.000 0.292 113 I C -0.368 175.759 176.117 0.018 0.000 0.989 113 I CA -0.491 60.800 61.300 -0.015 0.000 1.188 113 I CB 1.715 39.700 38.000 -0.024 0.000 1.342 113 I HN 0.640 nan 8.210 nan 0.000 0.457 114 M N 8.659 128.286 119.600 0.045 0.000 2.149 114 M HA 0.616 5.095 4.480 -0.001 0.000 0.342 114 M C -1.142 175.211 176.300 0.087 0.000 1.068 114 M CA -0.503 54.855 55.300 0.097 0.000 0.991 114 M CB 1.213 33.924 32.600 0.186 0.000 1.596 114 M HN 0.620 nan 8.290 nan 0.000 0.439 115 I N 1.127 121.738 120.570 0.069 0.000 3.002 115 I HA 0.656 4.825 4.170 -0.001 0.000 0.310 115 I C -1.013 175.144 176.117 0.067 0.000 1.087 115 I CA -1.225 60.109 61.300 0.058 0.000 1.017 115 I CB 1.809 39.827 38.000 0.030 0.000 1.226 115 I HN 0.596 nan 8.210 nan 0.000 0.443 116 K N 2.977 123.418 120.400 0.068 0.000 2.298 116 K HA 0.249 4.568 4.320 -0.001 0.000 0.280 116 K C -0.466 176.160 176.600 0.045 0.000 1.032 116 K CA -0.070 56.254 56.287 0.061 0.000 0.958 116 K CB 0.702 33.241 32.500 0.065 0.000 0.978 116 K HN 0.562 nan 8.250 nan 0.000 0.472 117 K N 2.436 122.859 120.400 0.039 0.000 2.511 117 K HA 0.027 4.347 4.320 -0.001 0.000 0.280 117 K C 0.761 177.377 176.600 0.026 0.000 1.008 117 K CA 1.287 57.592 56.287 0.030 0.000 1.050 117 K CB 0.126 32.642 32.500 0.027 0.000 0.889 117 K HN 0.936 nan 8.250 nan 0.000 0.484 118 G N 2.170 110.983 108.800 0.022 0.000 2.213 118 G HA2 -0.245 3.714 3.960 -0.001 0.000 0.236 118 G HA3 -0.245 3.714 3.960 -0.001 0.000 0.236 118 G C 0.220 175.130 174.900 0.018 0.000 0.991 118 G CA -0.017 45.094 45.100 0.018 0.000 0.629 118 G HN 0.582 nan 8.290 nan 0.000 0.517 119 T N 4.127 118.693 114.554 0.021 0.000 2.867 119 T HA 0.430 4.779 4.350 -0.001 0.000 0.297 119 T C -1.407 173.297 174.700 0.008 0.000 0.989 119 T CA 0.316 62.427 62.100 0.018 0.000 1.159 119 T CB 1.509 70.390 68.868 0.022 0.000 0.928 119 T HN 0.238 nan 8.240 nan 0.000 0.538 120 P HA 0.230 nan 4.420 nan 0.000 0.232 120 P C -0.850 176.443 177.300 -0.012 0.000 1.738 120 P CA -0.012 63.087 63.100 -0.002 0.000 0.948 120 P CB -0.266 31.433 31.700 -0.001 0.000 1.943 121 I N 0.837 121.399 120.570 -0.014 0.000 2.569 121 I HA 0.291 4.461 4.170 -0.001 0.000 0.290 121 I C 1.001 177.105 176.117 -0.021 0.000 1.088 121 I CA -0.695 60.587 61.300 -0.029 0.000 1.047 121 I CB 1.812 39.785 38.000 -0.045 0.000 1.237 121 I HN 0.071 nan 8.210 nan 0.000 0.421 122 E N 3.416 123.603 120.200 -0.022 0.000 2.641 122 E HA 0.419 4.768 4.350 -0.001 0.000 0.224 122 E C 0.322 176.915 176.600 -0.011 0.000 0.951 122 E CA 0.577 56.969 56.400 -0.012 0.000 1.102 122 E CB 0.769 30.465 29.700 -0.008 0.000 1.091 122 E HN 0.730 nan 8.360 nan 0.000 0.507 123 S N -3.129 112.559 115.700 -0.020 0.000 2.636 123 S HA 0.691 5.161 4.470 -0.001 0.000 0.268 123 S C 1.302 175.893 174.600 -0.015 0.000 1.159 123 S CA 0.075 58.273 58.200 -0.004 0.000 0.815 123 S CB 0.975 64.178 63.200 0.006 0.000 1.130 123 S HN 0.897 nan 8.310 nan 0.000 0.471 124 A N 0.588 123.434 122.820 0.043 0.000 1.898 124 A HA 0.236 4.555 4.320 -0.001 0.000 0.216 124 A C 2.273 179.868 177.584 0.019 0.000 1.181 124 A CA 2.140 54.221 52.037 0.073 0.000 0.620 124 A CB -1.962 17.233 19.000 0.324 0.000 0.819 124 A HN 1.401 nan 8.150 nan 0.000 0.442 125 E N 0.450 120.661 120.200 0.019 0.000 2.085 125 E HA -0.301 4.049 4.350 -0.001 0.000 0.194 125 E C 1.630 178.207 176.600 -0.038 0.000 0.994 125 E CA 1.780 58.171 56.400 -0.015 0.000 0.801 125 E CB -0.995 28.691 29.700 -0.023 0.000 0.743 125 E HN 0.640 nan 8.360 nan 0.000 0.453 126 D N 0.211 120.583 120.400 -0.047 0.000 2.104 126 D HA -0.103 4.536 4.640 -0.001 0.000 0.194 126 D C 2.105 178.344 176.300 -0.102 0.000 0.994 126 D CA 1.169 55.133 54.000 -0.061 0.000 0.830 126 D CB -0.344 40.424 40.800 -0.054 0.000 0.959 126 D HN 0.437 nan 8.370 nan 0.000 0.452 127 L N 0.834 121.948 121.223 -0.182 0.000 2.042 127 L HA -0.191 4.149 4.340 -0.001 0.000 0.210 127 L C 2.538 179.253 176.870 -0.258 0.000 1.076 127 L CA 1.494 56.121 54.840 -0.355 0.000 0.749 127 L CB -0.567 41.034 42.059 -0.764 0.000 0.893 127 L HN 0.100 nan 8.230 nan 0.000 0.432 128 S N -0.522 115.091 115.700 -0.146 0.000 2.423 128 S HA -0.169 4.300 4.470 -0.001 0.000 0.231 128 S C 1.746 176.345 174.600 -0.002 0.000 1.014 128 S CA 0.797 58.997 58.200 -0.000 0.000 0.965 128 S CB -0.251 62.980 63.200 0.051 0.000 0.785 128 S HN 0.399 nan 8.310 nan 0.000 0.495 129 K N 0.915 121.298 120.400 -0.028 0.000 2.444 129 K HA 0.138 4.458 4.320 -0.001 0.000 0.193 129 K C 0.463 177.046 176.600 -0.027 0.000 1.024 129 K CA 0.099 56.373 56.287 -0.021 0.000 1.077 129 K CB 0.156 32.643 32.500 -0.022 0.000 0.833 129 K HN 0.712 nan 8.250 nan 0.000 0.517 130 Q N -2.314 117.461 119.800 -0.040 0.000 2.683 130 Q HA 0.515 4.855 4.340 -0.001 0.000 0.302 130 Q C 0.302 176.261 176.000 -0.068 0.000 1.042 130 Q CA -0.609 55.169 55.803 -0.042 0.000 0.773 130 Q CB 0.924 29.641 28.738 -0.036 0.000 1.508 130 Q HN -0.036 nan 8.270 nan 0.000 0.459 131 T N -2.190 112.325 114.554 -0.064 0.000 3.131 131 T HA 0.398 4.747 4.350 -0.001 0.000 0.283 131 T C 1.295 175.965 174.700 -0.050 0.000 0.906 131 T CA 0.620 62.659 62.100 -0.102 0.000 0.882 131 T CB -0.324 nan 68.868 nan 0.000 1.208 131 T HN 0.635 nan 8.240 nan 0.000 0.561 132 E N 0.950 121.139 120.200 -0.018 0.000 2.106 132 E HA 0.284 4.633 4.350 -0.001 0.000 0.192 132 E C 0.863 177.479 176.600 0.027 0.000 0.984 132 E CA 0.692 57.096 56.400 0.006 0.000 0.806 132 E CB -0.467 29.238 29.700 0.007 0.000 0.750 132 E HN 0.786 nan 8.360 nan 0.000 0.458 133 I N 0.881 121.468 120.570 0.029 0.000 2.312 133 I HA 0.531 4.701 4.170 -0.001 0.000 0.290 133 I C 0.433 176.620 176.117 0.116 0.000 1.008 133 I CA -0.922 60.419 61.300 0.068 0.000 1.226 133 I CB 1.606 39.635 38.000 0.047 0.000 1.371 133 I HN 0.317 nan 8.210 nan 0.000 0.468 134 A N 6.995 129.907 122.820 0.153 0.000 2.304 134 A HA 0.711 5.030 4.320 -0.001 0.000 0.271 134 A C -0.911 176.769 177.584 0.160 0.000 1.091 134 A CA -0.009 52.142 52.037 0.190 0.000 0.812 134 A CB 0.449 19.621 19.000 0.287 0.000 1.056 134 A HN 0.710 nan 8.150 nan 0.000 0.489 135 Y N -2.313 118.014 120.300 0.045 0.000 2.552 135 Y HA 0.739 5.288 4.550 -0.000 0.000 0.337 135 Y C -0.047 175.799 175.900 -0.091 0.000 1.094 135 Y CA -0.581 57.368 58.100 -0.252 0.000 1.028 135 Y CB 0.696 39.048 38.460 -0.180 0.000 1.321 135 Y HN 1.121 nan 8.280 nan 0.000 0.456 136 G N 0.052 108.849 108.800 -0.004 0.000 2.682 136 G HA2 0.665 4.625 3.960 -0.001 0.000 0.303 136 G HA3 0.665 4.625 3.960 -0.001 0.000 0.303 136 G C -1.282 173.757 174.900 0.231 0.000 1.341 136 G CA -0.414 44.698 45.100 0.020 0.000 0.784 136 G HN 1.220 nan 8.290 nan 0.000 0.497 137 T N -2.682 112.099 114.554 0.379 0.000 2.804 137 T HA 0.631 4.981 4.350 -0.001 0.000 0.290 137 T C -0.763 174.313 174.700 0.626 0.000 1.099 137 T CA -0.662 61.686 62.100 0.413 0.000 1.011 137 T CB 1.491 70.594 68.868 0.392 0.000 1.291 137 T HN 0.990 nan 8.240 nan 0.000 0.523 138 L N 2.147 123.642 121.223 0.453 0.000 2.513 138 L HA 0.250 4.590 4.340 -0.001 0.000 0.272 138 L C 1.412 178.483 176.870 0.335 0.000 1.187 138 L CA 0.432 55.520 54.840 0.413 0.000 0.895 138 L CB 0.013 42.239 42.059 0.278 0.000 1.147 138 L HN 0.874 nan 8.230 nan 0.000 0.483 139 D N 1.623 122.210 120.400 0.311 0.000 2.228 139 D HA -0.147 4.493 4.640 -0.001 0.000 0.203 139 D C 0.113 176.429 176.300 0.027 0.000 0.988 139 D CA 1.300 55.388 54.000 0.147 0.000 0.864 139 D CB 0.343 41.237 40.800 0.157 0.000 0.928 139 D HN 0.443 nan 8.370 nan 0.000 0.469 140 S N -1.514 114.247 115.700 0.101 0.000 2.677 140 S HA 0.662 5.132 4.470 -0.001 0.000 0.283 140 S C -0.390 174.284 174.600 0.123 0.000 1.159 140 S CA 0.072 58.323 58.200 0.085 0.000 1.001 140 S CB 1.096 64.355 63.200 0.099 0.000 1.032 140 S HN 0.417 nan 8.310 nan 0.000 0.487 141 G N 1.960 110.810 108.800 0.085 0.000 2.341 141 G HA2 0.226 4.185 3.960 -0.001 0.000 0.293 141 G HA3 0.226 4.185 3.960 -0.001 0.000 0.293 141 G C 0.526 175.443 174.900 0.028 0.000 1.298 141 G CA 0.118 45.250 45.100 0.053 0.000 0.868 141 G HN 1.221 nan 8.290 nan 0.000 0.540 142 S N -1.257 114.434 115.700 -0.015 0.000 2.423 142 S HA -0.048 4.422 4.470 -0.001 0.000 0.231 142 S C 2.074 176.674 174.600 -0.000 0.000 1.014 142 S CA 2.482 60.677 58.200 -0.009 0.000 0.965 142 S CB -0.411 62.764 63.200 -0.042 0.000 0.785 142 S HN 0.728 nan 8.310 nan 0.000 0.495 143 T N 2.210 116.764 114.554 -0.000 0.000 2.737 143 T HA -0.007 4.343 4.350 -0.001 0.000 0.265 143 T C 1.756 176.602 174.700 0.243 0.000 1.038 143 T CA 1.515 63.655 62.100 0.067 0.000 1.144 143 T CB -0.295 68.608 68.868 0.058 0.000 0.866 143 T HN 0.531 nan 8.240 nan 0.000 0.434 144 K N 0.771 121.288 120.400 0.195 0.000 2.063 144 K HA -0.148 4.172 4.320 -0.001 0.000 0.208 144 K C 2.241 178.834 176.600 -0.012 0.000 1.048 144 K CA 1.216 57.617 56.287 0.189 0.000 0.928 144 K CB 0.039 32.581 32.500 0.070 0.000 0.713 144 K HN 0.138 nan 8.250 nan 0.000 0.442 145 E N 0.125 120.299 120.200 -0.043 0.000 2.153 145 E HA -0.195 4.155 4.350 -0.001 0.000 0.194 145 E C 1.723 178.227 176.600 -0.160 0.000 0.988 145 E CA 0.834 57.154 56.400 -0.133 0.000 0.811 145 E CB -0.320 29.344 29.700 -0.060 0.000 0.746 145 E HN 0.364 nan 8.360 nan 0.000 0.466 146 F N 0.725 120.533 119.950 -0.236 0.000 2.069 146 F HA -0.240 4.287 4.527 -0.001 0.000 0.298 146 F C 1.994 177.535 175.800 -0.432 0.000 1.113 146 F CA 1.426 59.209 58.000 -0.361 0.000 1.214 146 F CB -0.390 38.311 39.000 -0.499 0.000 0.978 146 F HN -0.104 nan 8.300 nan 0.000 0.474 147 F N 0.460 120.286 119.950 -0.208 0.000 2.186 147 F HA -0.038 4.489 4.527 -0.001 0.000 0.299 147 F C 2.715 178.065 175.800 -0.750 0.000 1.090 147 F CA 1.595 59.425 58.000 -0.285 0.000 1.307 147 F CB -0.873 38.208 39.000 0.135 0.000 1.019 147 F HN -0.121 nan 8.300 nan 0.000 0.489 148 R N 0.820 120.686 120.500 -1.056 0.000 2.105 148 R HA -0.172 4.168 4.340 -0.001 0.000 0.239 148 R C 2.380 178.272 176.300 -0.680 0.000 1.135 148 R CA 1.759 56.937 56.100 -1.537 0.000 0.967 148 R CB -0.164 29.496 30.300 -1.068 0.000 0.861 148 R HN 0.265 nan 8.270 nan 0.000 0.442 149 R N 0.241 120.461 120.500 -0.466 0.000 2.312 149 R HA 0.120 4.459 4.340 -0.001 0.000 0.205 149 R C 0.884 177.020 176.300 -0.275 0.000 0.904 149 R CA 0.563 56.488 56.100 -0.292 0.000 1.052 149 R CB -0.393 29.770 30.300 -0.230 0.000 1.014 149 R HN 0.206 nan 8.270 nan 0.000 0.503 150 S N 0.394 115.866 115.700 -0.380 0.000 2.549 150 S HA 0.390 4.859 4.470 -0.001 0.000 0.286 150 S C 1.254 175.790 174.600 -0.107 0.000 1.314 150 S CA 0.669 58.675 58.200 -0.324 0.000 1.062 150 S CB 0.955 63.901 63.200 -0.424 0.000 0.865 150 S HN 0.708 nan 8.310 nan 0.000 0.498 151 K N 3.344 123.700 120.400 -0.074 0.000 2.358 151 K HA 0.375 4.695 4.320 -0.001 0.000 0.200 151 K C 0.327 176.920 176.600 -0.011 0.000 1.030 151 K CA 0.145 56.418 56.287 -0.024 0.000 1.097 151 K CB -0.138 32.345 32.500 -0.029 0.000 0.862 151 K HN 0.680 nan 8.250 nan 0.000 0.534 152 I N 1.731 122.298 120.570 -0.005 0.000 2.416 152 I HA 0.383 4.553 4.170 -0.001 0.000 0.288 152 I C 2.082 178.150 176.117 -0.081 0.000 1.051 152 I CA -0.491 60.772 61.300 -0.060 0.000 1.375 152 I CB -0.211 37.733 38.000 -0.093 0.000 1.407 152 I HN 0.561 nan 8.210 nan 0.000 0.516 153 A N 5.638 128.404 122.820 -0.090 0.000 1.881 153 A HA -0.175 4.145 4.320 -0.001 0.000 0.219 153 A C 2.272 179.824 177.584 -0.054 0.000 1.215 153 A CA 2.513 54.519 52.037 -0.053 0.000 0.648 153 A CB -0.901 nan 19.000 nan 0.000 0.832 153 A HN 0.749 nan 8.150 nan 0.000 0.455 154 V N -1.051 118.747 119.914 -0.193 0.000 2.287 154 V HA -0.272 3.847 4.120 -0.001 0.000 0.248 154 V C 2.385 178.523 176.094 0.073 0.000 1.053 154 V CA 2.320 64.526 62.300 -0.156 0.000 1.027 154 V CB -1.065 30.546 31.823 -0.353 0.000 0.646 154 V HN 0.562 nan 8.190 nan 0.000 0.447 155 F N 0.232 120.305 119.950 0.205 0.000 2.259 155 F HA -0.061 4.466 4.527 -0.001 0.000 0.298 155 F C 2.363 178.384 175.800 0.368 0.000 1.088 155 F CA 0.964 59.173 58.000 0.349 0.000 1.358 155 F CB -1.027 38.062 39.000 0.147 0.000 1.040 155 F HN 0.258 nan 8.300 nan 0.000 0.505 156 D N 0.888 121.505 120.400 0.363 0.000 2.117 156 D HA -0.213 4.427 4.640 -0.001 0.000 0.197 156 D C 2.163 178.668 176.300 0.342 0.000 0.987 156 D CA 1.166 55.362 54.000 0.326 0.000 0.829 156 D CB 0.080 40.991 40.800 0.185 0.000 0.961 156 D HN 0.131 nan 8.370 nan 0.000 0.460 157 K N 0.333 120.891 120.400 0.264 0.000 2.057 157 K HA -0.090 4.230 4.320 -0.001 0.000 0.207 157 K C 2.389 179.179 176.600 0.316 0.000 1.049 157 K CA 1.217 57.641 56.287 0.228 0.000 0.931 157 K CB -0.368 32.226 32.500 0.158 0.000 0.714 157 K HN 0.171 nan 8.250 nan 0.000 0.440 158 M N -0.991 118.863 119.600 0.423 0.000 2.117 158 M HA -0.153 4.327 4.480 -0.001 0.000 0.262 158 M C 2.102 178.683 176.300 0.469 0.000 1.065 158 M CA 1.676 57.291 55.300 0.525 0.000 1.114 158 M CB -0.500 32.430 32.600 0.549 0.000 1.361 158 M HN 0.382 nan 8.290 nan 0.000 0.408 159 W N 1.158 122.637 121.300 0.299 0.000 2.358 159 W HA -0.188 4.472 4.660 -0.001 0.000 0.303 159 W C 1.666 178.276 176.519 0.151 0.000 1.208 159 W CA 1.666 59.147 57.345 0.227 0.000 1.274 159 W CB -0.292 29.335 29.460 0.277 0.000 1.138 159 W HN 0.154 nan 8.180 nan 0.000 0.515 160 T N 0.458 115.053 114.554 0.068 0.000 2.759 160 T HA -0.322 4.028 4.350 -0.001 0.000 0.269 160 T C 1.284 175.896 174.700 -0.146 0.000 1.042 160 T CA 2.078 64.117 62.100 -0.101 0.000 1.140 160 T CB -0.824 68.077 68.868 0.055 0.000 0.864 160 T HN 0.404 nan 8.240 nan 0.000 0.455 161 Y N 1.537 121.761 120.300 -0.127 0.000 2.153 161 Y HA 0.016 4.566 4.550 -0.001 0.000 0.289 161 Y C 2.269 177.985 175.900 -0.306 0.000 1.127 161 Y CA 1.109 59.099 58.100 -0.184 0.000 1.131 161 Y CB -0.520 37.851 38.460 -0.148 0.000 0.995 161 Y HN 0.081 nan 8.280 nan 0.000 0.505 162 M N 0.967 120.106 119.600 -0.767 0.000 2.108 162 M HA -0.216 4.264 4.480 -0.001 0.000 0.261 162 M C 2.301 178.210 176.300 -0.651 0.000 1.066 162 M CA 2.364 57.129 55.300 -0.893 0.000 1.107 162 M CB -0.543 31.812 32.600 -0.410 0.000 1.356 162 M HN 0.367 nan 8.290 nan 0.000 0.406 163 R N -0.483 119.598 120.500 -0.699 0.000 2.193 163 R HA -0.022 4.317 4.340 -0.001 0.000 0.229 163 R C 1.184 177.267 176.300 -0.361 0.000 1.110 163 R CA 1.614 57.339 56.100 -0.625 0.000 0.988 163 R CB -0.393 29.171 30.300 -1.227 0.000 0.871 163 R HN 0.154 nan 8.270 nan 0.000 0.458 164 S N -0.048 115.412 115.700 -0.399 0.000 2.559 164 S HA 0.338 4.807 4.470 -0.001 0.000 0.226 164 S C 0.372 174.803 174.600 -0.282 0.000 1.000 164 S CA -0.114 57.924 58.200 -0.270 0.000 0.948 164 S CB 1.046 64.121 63.200 -0.209 0.000 0.870 164 S HN 0.510 nan 8.310 nan 0.000 0.497 165 A N 2.095 124.636 122.820 -0.464 0.000 2.511 165 A HA 0.369 4.689 4.320 -0.001 0.000 0.242 165 A C 0.084 177.523 177.584 -0.242 0.000 1.069 165 A CA 0.309 52.083 52.037 -0.438 0.000 0.763 165 A CB 0.175 18.699 19.000 -0.793 0.000 1.001 165 A HN 0.416 nan 8.150 nan 0.000 0.498 166 E N 2.211 122.324 120.200 -0.146 0.000 2.263 166 E HA 0.429 4.779 4.350 -0.001 0.000 0.268 166 E C -2.275 174.289 176.600 -0.060 0.000 0.884 166 E CA -1.543 54.804 56.400 -0.089 0.000 0.766 166 E CB 1.477 31.140 29.700 -0.063 0.000 1.196 166 E HN 0.767 nan 8.360 nan 0.000 0.416 167 P HA 0.031 nan 4.420 nan 0.000 0.273 167 P C -0.080 177.169 177.300 -0.086 0.000 1.250 167 P CA -0.484 62.581 63.100 -0.057 0.000 0.793 167 P CB 0.839 32.510 31.700 -0.047 0.000 1.011 168 S N -0.416 115.246 115.700 -0.063 0.000 2.558 168 S HA 0.006 4.475 4.470 -0.001 0.000 0.291 168 S C 1.095 175.612 174.600 -0.139 0.000 1.306 168 S CA -0.201 57.958 58.200 -0.068 0.000 1.056 168 S CB -0.178 63.058 63.200 0.060 0.000 0.836 168 S HN 0.359 nan 8.310 nan 0.000 0.504 169 V N 3.039 122.756 119.914 -0.328 0.000 3.621 169 V HA 0.460 4.580 4.120 -0.001 0.000 0.285 169 V C 0.012 175.957 176.094 -0.249 0.000 1.346 169 V CA -0.282 61.860 62.300 -0.263 0.000 1.104 169 V CB -1.137 30.473 31.823 -0.356 0.000 0.913 169 V HN 0.600 nan 8.190 nan 0.000 0.432 170 F N 1.580 121.591 119.950 0.102 0.000 2.377 170 F HA 0.729 5.256 4.527 -0.001 0.000 0.328 170 F C 0.308 176.180 175.800 0.118 0.000 1.094 170 F CA -0.817 57.276 58.000 0.154 0.000 1.093 170 F CB 1.667 40.742 39.000 0.125 0.000 1.214 170 F HN 0.039 nan 8.300 nan 0.000 0.518 171 V N -0.817 119.311 119.914 0.357 0.000 2.960 171 V HA 0.820 4.940 4.120 -0.001 0.000 0.315 171 V C 0.471 176.685 176.094 0.200 0.000 1.087 171 V CA -0.767 61.648 62.300 0.192 0.000 0.982 171 V CB 1.118 32.989 31.823 0.081 0.000 1.039 171 V HN 0.819 nan 8.190 nan 0.000 0.437 172 R N 1.004 121.582 120.500 0.130 0.000 2.119 172 R HA 0.358 4.698 4.340 -0.001 0.000 0.222 172 R C 1.145 177.531 176.300 0.143 0.000 1.088 172 R CA 1.568 57.742 56.100 0.124 0.000 0.984 172 R CB -1.027 29.322 30.300 0.082 0.000 0.884 172 R HN 1.344 nan 8.270 nan 0.000 0.447 173 T N -5.757 108.876 114.554 0.132 0.000 2.883 173 T HA 0.346 4.696 4.350 -0.001 0.000 0.301 173 T C 0.838 175.635 174.700 0.161 0.000 1.158 173 T CA 0.174 62.366 62.100 0.154 0.000 1.007 173 T CB 1.744 70.674 68.868 0.105 0.000 1.186 173 T HN 0.011 nan 8.240 nan 0.000 0.499 174 T N 1.333 116.021 114.554 0.224 0.000 2.720 174 T HA -0.074 4.276 4.350 -0.001 0.000 0.268 174 T C 2.394 177.162 174.700 0.112 0.000 1.037 174 T CA 1.786 64.041 62.100 0.259 0.000 1.144 174 T CB -0.835 68.218 68.868 0.309 0.000 0.864 174 T HN 0.865 nan 8.240 nan 0.000 0.444 175 A N 1.340 124.219 122.820 0.099 0.000 1.908 175 A HA -0.197 4.123 4.320 -0.001 0.000 0.218 175 A C 2.226 179.804 177.584 -0.011 0.000 1.181 175 A CA 2.015 54.085 52.037 0.055 0.000 0.627 175 A CB -0.659 18.377 19.000 0.060 0.000 0.818 175 A HN 0.617 nan 8.150 nan 0.000 0.445 176 E N -0.709 119.475 120.200 -0.027 0.000 2.077 176 E HA -0.131 4.219 4.350 -0.001 0.000 0.193 176 E C 2.093 178.582 176.600 -0.185 0.000 0.989 176 E CA 1.013 57.369 56.400 -0.075 0.000 0.800 176 E CB -0.385 29.290 29.700 -0.041 0.000 0.746 176 E HN 0.543 nan 8.360 nan 0.000 0.452 177 G N 0.450 109.045 108.800 -0.342 0.000 2.404 177 G HA2 -0.220 3.740 3.960 -0.001 0.000 0.215 177 G HA3 -0.220 3.740 3.960 -0.001 0.000 0.215 177 G C 1.656 176.289 174.900 -0.445 0.000 1.174 177 G CA 0.889 45.516 45.100 -0.787 0.000 0.780 177 G HN 0.218 nan 8.290 nan 0.000 0.537 178 V N 1.650 121.427 119.914 -0.227 0.000 2.295 178 V HA -0.149 3.970 4.120 -0.001 0.000 0.246 178 V C 3.342 179.431 176.094 -0.010 0.000 1.049 178 V CA 2.057 64.347 62.300 -0.018 0.000 1.024 178 V CB -0.921 30.935 31.823 0.055 0.000 0.648 178 V HN 0.472 nan 8.190 nan 0.000 0.447 179 A N -0.091 122.705 122.820 -0.040 0.000 1.933 179 A HA -0.272 4.048 4.320 -0.001 0.000 0.218 179 A C 2.401 179.957 177.584 -0.046 0.000 1.175 179 A CA 2.142 54.160 52.037 -0.031 0.000 0.628 179 A CB -0.577 18.400 19.000 -0.038 0.000 0.814 179 A HN 0.499 nan 8.150 nan 0.000 0.444 180 R N -0.489 119.949 120.500 -0.104 0.000 2.081 180 R HA -0.094 4.245 4.340 -0.001 0.000 0.235 180 R C 1.950 178.254 176.300 0.007 0.000 1.131 180 R CA 1.733 57.734 56.100 -0.166 0.000 0.960 180 R CB -0.420 29.602 30.300 -0.464 0.000 0.856 180 R HN 0.299 nan 8.270 nan 0.000 0.436 181 V N 0.966 120.976 119.914 0.161 0.000 2.295 181 V HA -0.252 3.867 4.120 -0.001 0.000 0.246 181 V C 2.360 178.529 176.094 0.126 0.000 1.049 181 V CA 2.054 64.502 62.300 0.248 0.000 1.024 181 V CB -0.501 31.458 31.823 0.227 0.000 0.648 181 V HN 0.385 nan 8.190 nan 0.000 0.447 182 R N 0.320 120.865 120.500 0.075 0.000 2.152 182 R HA -0.101 4.238 4.340 -0.001 0.000 0.232 182 R C 2.226 178.546 176.300 0.035 0.000 1.117 182 R CA 1.646 57.775 56.100 0.049 0.000 0.981 182 R CB -0.286 30.033 30.300 0.032 0.000 0.870 182 R HN 0.572 nan 8.270 nan 0.000 0.451 183 K N -0.037 120.377 120.400 0.023 0.000 2.358 183 K HA 0.160 4.480 4.320 -0.001 0.000 0.197 183 K C 1.239 177.849 176.600 0.016 0.000 1.025 183 K CA 0.336 56.629 56.287 0.010 0.000 1.104 183 K CB 0.515 33.008 32.500 -0.011 0.000 0.855 183 K HN 0.012 nan 8.250 nan 0.000 0.531 184 S N 0.559 116.285 115.700 0.042 0.000 2.597 184 S HA 0.287 4.757 4.470 -0.001 0.000 0.224 184 S C 1.204 175.843 174.600 0.065 0.000 0.955 184 S CA 0.538 58.773 58.200 0.058 0.000 0.933 184 S CB 0.029 63.297 63.200 0.113 0.000 0.788 184 S HN 0.885 nan 8.310 nan 0.000 0.488 185 K N 0.665 121.096 120.400 0.052 0.000 2.975 185 K HA -0.170 4.149 4.320 -0.001 0.000 0.257 185 K C 1.169 177.801 176.600 0.052 0.000 1.005 185 K CA 1.336 57.650 56.287 0.045 0.000 0.738 185 K CB -2.909 29.611 32.500 0.033 0.000 1.236 185 K HN 1.519 nan 8.250 nan 0.000 0.483 186 G N -1.662 107.180 108.800 0.070 0.000 2.157 186 G HA2 -0.239 3.721 3.960 -0.001 0.000 0.248 186 G HA3 -0.239 3.721 3.960 -0.001 0.000 0.248 186 G C 0.760 175.708 174.900 0.080 0.000 0.979 186 G CA 0.633 45.774 45.100 0.068 0.000 0.650 186 G HN 0.812 nan 8.290 nan 0.000 0.529 187 K N -0.784 119.678 120.400 0.104 0.000 2.387 187 K HA 0.304 4.624 4.320 -0.001 0.000 0.198 187 K C -0.211 176.509 176.600 0.201 0.000 1.022 187 K CA -0.167 56.191 56.287 0.117 0.000 1.128 187 K CB 0.363 32.919 32.500 0.094 0.000 0.853 187 K HN 0.583 nan 8.250 nan 0.000 0.523 188 Y N 0.114 120.454 120.300 0.067 0.000 2.396 188 Y HA 0.480 5.030 4.550 -0.001 0.000 0.332 188 Y C -1.511 174.462 175.900 0.122 0.000 1.034 188 Y CA -1.278 56.879 58.100 0.095 0.000 1.057 188 Y CB 1.514 40.013 38.460 0.065 0.000 1.220 188 Y HN -0.023 nan 8.280 nan 0.000 0.440 189 A N 4.969 127.551 122.820 -0.397 0.000 2.355 189 A HA 0.663 4.983 4.320 -0.001 0.000 0.324 189 A C -2.411 174.931 177.584 -0.403 0.000 1.117 189 A CA -0.574 51.324 52.037 -0.230 0.000 0.785 189 A CB 0.894 19.827 19.000 -0.113 0.000 1.254 189 A HN 0.694 nan 8.150 nan 0.000 0.453 190 Y N 1.737 121.899 120.300 -0.229 0.000 2.364 190 Y HA 0.605 5.154 4.550 -0.001 0.000 0.340 190 Y C -1.011 174.894 175.900 0.008 0.000 0.975 190 Y CA -1.225 56.817 58.100 -0.096 0.000 1.089 190 Y CB 1.388 39.920 38.460 0.120 0.000 1.192 190 Y HN 0.560 nan 8.280 nan 0.000 0.454 191 L N 8.143 129.158 121.223 -0.347 0.000 2.257 191 L HA 0.568 4.908 4.340 -0.001 0.000 0.290 191 L C -0.601 175.940 176.870 -0.549 0.000 1.044 191 L CA -0.421 54.251 54.840 -0.280 0.000 0.810 191 L CB 0.525 42.559 42.059 -0.041 0.000 1.193 191 L HN 0.678 nan 8.230 nan 0.000 0.425 192 L N -0.014 120.990 121.223 -0.365 0.000 2.600 192 L HA 0.613 4.952 4.340 -0.001 0.000 0.257 192 L C -0.901 175.902 176.870 -0.110 0.000 1.048 192 L CA -1.106 53.564 54.840 -0.284 0.000 0.869 192 L CB 1.897 43.795 42.059 -0.268 0.000 1.482 192 L HN 0.345 nan 8.230 nan 0.000 0.408 193 E N 0.712 120.884 120.200 -0.047 0.000 2.384 193 E HA 0.065 4.415 4.350 -0.001 0.000 0.266 193 E C 0.952 177.580 176.600 0.046 0.000 1.012 193 E CA 0.486 56.872 56.400 -0.024 0.000 0.901 193 E CB 1.253 30.971 29.700 0.029 0.000 0.967 193 E HN 0.753 nan 8.360 nan 0.000 0.435 194 S N 1.823 117.521 115.700 -0.003 0.000 2.392 194 S HA -0.285 4.185 4.470 -0.001 0.000 0.232 194 S C 1.934 176.626 174.600 0.152 0.000 1.041 194 S CA 1.929 60.156 58.200 0.044 0.000 1.026 194 S CB -0.885 62.303 63.200 -0.021 0.000 0.845 194 S HN 0.734 nan 8.310 nan 0.000 0.465 195 T N 0.496 115.161 114.554 0.184 0.000 2.708 195 T HA -0.064 4.285 4.350 -0.001 0.000 0.266 195 T C 1.751 176.816 174.700 0.608 0.000 1.037 195 T CA 1.624 63.958 62.100 0.390 0.000 1.146 195 T CB -0.606 68.533 68.868 0.451 0.000 0.865 195 T HN 0.306 nan 8.240 nan 0.000 0.435 196 M N 1.902 121.784 119.600 0.471 0.000 2.132 196 M HA 0.101 4.580 4.480 -0.001 0.000 0.263 196 M C 2.318 178.833 176.300 0.358 0.000 1.065 196 M CA 1.001 56.550 55.300 0.416 0.000 1.122 196 M CB -0.979 31.837 32.600 0.361 0.000 1.365 196 M HN 0.203 nan 8.290 nan 0.000 0.411 197 N N 0.609 119.477 118.700 0.280 0.000 2.043 197 N HA -0.182 4.558 4.740 -0.001 0.000 0.193 197 N C 1.529 177.176 175.510 0.228 0.000 1.037 197 N CA 1.672 54.853 53.050 0.218 0.000 0.851 197 N CB -0.098 38.478 38.487 0.150 0.000 1.027 197 N HN 0.469 nan 8.380 nan 0.000 0.422 198 E N -1.351 119.025 120.200 0.292 0.000 2.153 198 E HA -0.205 4.145 4.350 -0.001 0.000 0.194 198 E C 1.629 178.439 176.600 0.351 0.000 0.988 198 E CA 0.785 57.388 56.400 0.338 0.000 0.811 198 E CB -0.202 29.741 29.700 0.404 0.000 0.746 198 E HN 0.501 nan 8.360 nan 0.000 0.466 199 Y N 1.261 121.678 120.300 0.195 0.000 2.133 199 Y HA -0.180 4.369 4.550 -0.001 0.000 0.287 199 Y C 1.919 177.773 175.900 -0.077 0.000 1.134 199 Y CA 1.189 59.183 58.100 -0.176 0.000 1.133 199 Y CB -0.087 38.037 38.460 -0.560 0.000 0.987 199 Y HN -0.064 nan 8.280 nan 0.000 0.502 200 I N 1.063 121.539 120.570 -0.158 0.000 2.361 200 I HA -0.261 3.909 4.170 -0.001 0.000 0.251 200 I C 2.347 178.383 176.117 -0.136 0.000 1.133 200 I CA 1.664 62.838 61.300 -0.210 0.000 1.413 200 I CB -1.357 36.666 38.000 0.039 0.000 1.073 200 I HN 0.448 nan 8.210 nan 0.000 0.424 201 E N 0.615 120.799 120.200 -0.025 0.000 2.204 201 E HA -0.213 4.137 4.350 -0.001 0.000 0.195 201 E C 1.187 177.782 176.600 -0.008 0.000 0.990 201 E CA 0.871 57.283 56.400 0.021 0.000 0.821 201 E CB 0.267 30.022 29.700 0.092 0.000 0.750 201 E HN 0.396 nan 8.360 nan 0.000 0.477 202 Q N 0.390 120.148 119.800 -0.069 0.000 2.201 202 Q HA 0.154 4.494 4.340 -0.001 0.000 0.217 202 Q C -0.474 175.432 176.000 -0.157 0.000 0.860 202 Q CA 0.109 55.877 55.803 -0.059 0.000 0.984 202 Q CB 0.740 29.487 28.738 0.015 0.000 1.095 202 Q HN 0.026 nan 8.270 nan 0.000 0.477 203 R N 0.613 120.989 120.500 -0.208 0.000 2.562 203 R HA 0.412 4.751 4.340 -0.001 0.000 0.298 203 R C 0.053 176.293 176.300 -0.100 0.000 0.961 203 R CA -0.629 55.347 56.100 -0.206 0.000 0.881 203 R CB 1.658 31.754 30.300 -0.341 0.000 1.159 203 R HN -0.006 nan 8.270 nan 0.000 0.450 204 K N 2.807 123.169 120.400 -0.063 0.000 2.380 204 K HA 0.058 4.377 4.320 -0.001 0.000 0.267 204 K C -1.314 175.271 176.600 -0.026 0.000 0.990 204 K CA -0.983 55.286 56.287 -0.031 0.000 0.946 204 K CB 0.475 32.965 32.500 -0.016 0.000 0.937 204 K HN 0.320 nan 8.250 nan 0.000 0.491 205 P HA 0.037 nan 4.420 nan 0.000 0.256 205 P C -0.658 176.641 177.300 -0.002 0.000 1.335 205 P CA 0.076 63.174 63.100 -0.003 0.000 0.808 205 P CB -0.469 31.233 31.700 0.003 0.000 1.305 206 c N 1.091 119.686 118.600 -0.009 0.000 4.167 206 c HA -0.119 4.450 4.570 -0.001 0.000 0.302 206 c C 1.079 175.175 174.090 0.010 0.000 1.384 206 c CA 0.921 57.249 56.329 -0.002 0.000 2.041 206 c CB -3.148 39.363 42.510 0.002 0.000 1.303 206 c HN 0.520 nan 8.230 nan 0.000 0.718 207 D N -0.467 119.942 120.400 0.014 0.000 2.440 207 D HA 0.186 4.826 4.640 -0.001 0.000 0.216 207 D C 0.538 176.858 176.300 0.034 0.000 1.150 207 D CA 0.762 54.776 54.000 0.023 0.000 0.832 207 D CB 0.091 40.904 40.800 0.023 0.000 0.992 207 D HN 0.712 nan 8.370 nan 0.000 0.502 208 T N -1.895 112.680 114.554 0.036 0.000 2.916 208 T HA 0.743 5.093 4.350 -0.001 0.000 0.292 208 T C -0.084 174.647 174.700 0.051 0.000 1.064 208 T CA -0.970 61.161 62.100 0.052 0.000 1.011 208 T CB 2.356 71.264 68.868 0.068 0.000 1.152 208 T HN 0.240 nan 8.240 nan 0.000 0.510 209 M N -0.258 119.378 119.600 0.059 0.000 2.534 209 M HA 0.578 5.058 4.480 -0.001 0.000 0.280 209 M C -1.516 174.821 176.300 0.062 0.000 1.217 209 M CA -1.083 54.252 55.300 0.058 0.000 0.893 209 M CB 2.338 34.966 32.600 0.045 0.000 1.730 209 M HN 0.714 nan 8.290 nan 0.000 0.483 210 K N 2.462 122.901 120.400 0.064 0.000 2.258 210 K HA 0.638 4.957 4.320 -0.001 0.000 0.284 210 K C -1.143 175.479 176.600 0.037 0.000 1.051 210 K CA -0.596 55.725 56.287 0.057 0.000 0.923 210 K CB 1.116 33.657 32.500 0.069 0.000 1.046 210 K HN 0.703 nan 8.250 nan 0.000 0.474 211 V N 0.642 120.570 119.914 0.025 0.000 2.769 211 V HA 0.882 5.001 4.120 -0.001 0.000 0.312 211 V C 0.168 176.267 176.094 0.008 0.000 1.061 211 V CA 0.029 62.338 62.300 0.014 0.000 0.931 211 V CB 0.762 32.591 31.823 0.009 0.000 1.010 211 V HN 1.098 nan 8.190 nan 0.000 0.433 212 G N 1.888 110.692 108.800 0.007 0.000 2.829 212 G HA2 0.344 4.303 3.960 -0.001 0.000 0.628 212 G HA3 0.344 4.303 3.960 -0.001 0.000 0.628 212 G C 0.177 175.080 174.900 0.005 0.000 1.412 212 G CA -0.096 45.009 45.100 0.007 0.000 0.864 212 G HN 2.069 nan 8.290 nan 0.000 0.544 213 G N -0.375 108.429 108.800 0.007 0.000 2.547 213 G HA2 0.533 4.492 3.960 -0.001 0.000 0.291 213 G HA3 0.533 4.492 3.960 -0.001 0.000 0.291 213 G C 0.146 175.038 174.900 -0.014 0.000 1.211 213 G CA -0.197 44.901 45.100 -0.003 0.000 0.950 213 G HN 0.835 nan 8.290 nan 0.000 0.504 214 N N -0.807 117.869 118.700 -0.040 0.000 2.482 214 N HA 0.114 4.853 4.740 -0.001 0.000 0.260 214 N C 1.131 176.588 175.510 -0.089 0.000 1.236 214 N CA -0.586 52.413 53.050 -0.086 0.000 0.938 214 N CB 1.497 39.914 38.487 -0.116 0.000 1.128 214 N HN 0.147 nan 8.380 nan 0.000 0.448 215 L N 0.368 121.481 121.223 -0.183 0.000 2.341 215 L HA 0.053 4.393 4.340 -0.001 0.000 0.214 215 L C 0.614 177.333 176.870 -0.252 0.000 1.115 215 L CA 1.179 55.892 54.840 -0.212 0.000 0.820 215 L CB -0.624 41.104 42.059 -0.552 0.000 0.944 215 L HN 0.667 nan 8.230 nan 0.000 0.452 216 D N -3.826 116.372 120.400 -0.337 0.000 2.759 216 D HA 0.406 5.045 4.640 -0.001 0.000 0.321 216 D C -0.792 175.378 176.300 -0.217 0.000 1.267 216 D CA -0.741 53.104 54.000 -0.260 0.000 0.933 216 D CB 1.367 41.935 40.800 -0.387 0.000 1.431 216 D HN -0.263 nan 8.370 nan 0.000 0.504 217 S N -1.053 114.541 115.700 -0.177 0.000 2.733 217 S HA 0.640 5.110 4.470 -0.001 0.000 0.294 217 S C -1.024 173.465 174.600 -0.185 0.000 1.149 217 S CA -0.679 57.418 58.200 -0.172 0.000 1.034 217 S CB 0.146 63.273 63.200 -0.123 0.000 1.015 217 S HN 0.678 nan 8.310 nan 0.000 0.486 218 K N 2.499 122.759 120.400 -0.234 0.000 2.228 218 K HA 0.859 5.179 4.320 -0.001 0.000 0.261 218 K C -0.268 176.137 176.600 -0.325 0.000 0.941 218 K CA -1.207 54.930 56.287 -0.251 0.000 0.792 218 K CB 0.671 33.021 32.500 -0.250 0.000 1.495 218 K HN 0.658 nan 8.250 nan 0.000 0.387 219 G N -0.430 108.155 108.800 -0.358 0.000 2.684 219 G HA2 0.541 4.501 3.960 -0.001 0.000 0.290 219 G HA3 0.541 4.501 3.960 -0.001 0.000 0.290 219 G C -2.022 172.614 174.900 -0.439 0.000 1.425 219 G CA -0.652 44.172 45.100 -0.461 0.000 0.822 219 G HN 0.287 nan 8.290 nan 0.000 0.482 220 Y N -0.350 119.638 120.300 -0.521 0.000 2.334 220 Y HA 0.702 5.252 4.550 -0.001 0.000 0.328 220 Y C 0.917 176.453 175.900 -0.607 0.000 1.130 220 Y CA -0.817 56.923 58.100 -0.600 0.000 1.163 220 Y CB 2.012 39.954 38.460 -0.863 0.000 1.207 220 Y HN 0.727 nan 8.280 nan 0.000 0.471 221 G N 1.944 110.770 108.800 0.043 0.000 2.574 221 G HA2 0.627 4.586 3.960 -0.001 0.000 0.299 221 G HA3 0.627 4.586 3.960 -0.001 0.000 0.299 221 G C -1.377 173.904 174.900 0.635 0.000 1.298 221 G CA -0.958 44.350 45.100 0.347 0.000 0.952 221 G HN 0.555 nan 8.290 nan 0.000 0.477 222 I N 1.410 122.302 120.570 0.537 0.000 2.416 222 I HA 0.417 4.587 4.170 -0.001 0.000 0.288 222 I C 0.780 176.995 176.117 0.163 0.000 1.051 222 I CA -0.254 61.230 61.300 0.305 0.000 1.375 222 I CB 1.427 39.525 38.000 0.163 0.000 1.407 222 I HN 0.506 nan 8.210 nan 0.000 0.516 223 A N 5.133 127.951 122.820 -0.004 0.000 2.325 223 A HA 0.846 5.166 4.320 -0.001 0.000 0.333 223 A C -0.091 177.353 177.584 -0.233 0.000 1.155 223 A CA -0.389 51.472 52.037 -0.292 0.000 0.814 223 A CB 1.130 19.775 19.000 -0.591 0.000 1.206 223 A HN 0.726 nan 8.150 nan 0.000 0.482 224 T N -0.431 113.963 114.554 -0.267 0.000 2.896 224 T HA 0.730 5.079 4.350 -0.001 0.000 0.297 224 T C -3.204 171.355 174.700 -0.234 0.000 1.108 224 T CA -2.060 59.916 62.100 -0.207 0.000 1.004 224 T CB 1.477 70.258 68.868 -0.145 0.000 1.159 224 T HN 0.297 nan 8.240 nan 0.000 0.499 225 P HA 0.293 nan 4.420 nan 0.000 0.269 225 P C -0.469 176.729 177.300 -0.170 0.000 1.209 225 P CA -0.487 62.494 63.100 -0.198 0.000 0.776 225 P CB 0.339 31.944 31.700 -0.159 0.000 0.876 226 K N 2.365 122.661 120.400 -0.174 0.000 2.491 226 K HA 0.211 4.531 4.320 -0.001 0.000 0.279 226 K C 1.391 177.933 176.600 -0.096 0.000 1.026 226 K CA 1.760 57.968 56.287 -0.132 0.000 1.070 226 K CB -1.165 31.261 32.500 -0.124 0.000 0.887 226 K HN 0.723 nan 8.250 nan 0.000 0.481 227 G N 2.101 110.855 108.800 -0.077 0.000 2.179 227 G HA2 -0.307 3.653 3.960 -0.001 0.000 0.260 227 G HA3 -0.307 3.653 3.960 -0.001 0.000 0.260 227 G C 0.221 175.085 174.900 -0.059 0.000 0.977 227 G CA 0.432 45.498 45.100 -0.058 0.000 0.641 227 G HN 0.809 nan 8.290 nan 0.000 0.533 228 S N 0.370 116.025 115.700 -0.075 0.000 2.558 228 S HA 0.392 4.861 4.470 -0.001 0.000 0.288 228 S C 1.943 176.509 174.600 -0.057 0.000 1.318 228 S CA 1.028 59.182 58.200 -0.076 0.000 1.056 228 S CB 0.767 63.907 63.200 -0.100 0.000 0.853 228 S HN 1.596 nan 8.310 nan 0.000 0.505 229 S N 4.468 120.137 115.700 -0.053 0.000 2.522 229 S HA 0.066 4.535 4.470 -0.001 0.000 0.227 229 S C 1.534 176.117 174.600 -0.028 0.000 0.986 229 S CA 0.256 58.436 58.200 -0.034 0.000 0.929 229 S CB -0.386 62.796 63.200 -0.028 0.000 0.769 229 S HN 0.723 nan 8.310 nan 0.000 0.529 230 L N 1.000 122.192 121.223 -0.052 0.000 2.341 230 L HA 0.207 4.546 4.340 -0.001 0.000 0.214 230 L C 2.830 179.694 176.870 -0.010 0.000 1.115 230 L CA 0.558 55.373 54.840 -0.041 0.000 0.820 230 L CB -1.018 40.966 42.059 -0.126 0.000 0.944 230 L HN 0.492 nan 8.230 nan 0.000 0.452 231 G N 0.907 109.692 108.800 -0.026 0.000 2.574 231 G HA2 -0.431 3.528 3.960 -0.001 0.000 0.220 231 G HA3 -0.431 3.528 3.960 -0.001 0.000 0.220 231 G C 1.298 176.207 174.900 0.015 0.000 1.173 231 G CA 1.538 46.631 45.100 -0.012 0.000 0.772 231 G HN 0.400 nan 8.290 nan 0.000 0.585 232 N N 1.121 119.830 118.700 0.015 0.000 2.043 232 N HA -0.038 4.702 4.740 -0.001 0.000 0.193 232 N C 2.425 177.957 175.510 0.037 0.000 1.037 232 N CA 2.256 55.320 53.050 0.024 0.000 0.851 232 N CB -0.539 37.960 38.487 0.019 0.000 1.027 232 N HN 0.293 nan 8.380 nan 0.000 0.422 233 A N -0.075 122.774 122.820 0.049 0.000 1.902 233 A HA -0.072 4.248 4.320 -0.001 0.000 0.217 233 A C 2.471 180.099 177.584 0.073 0.000 1.181 233 A CA 1.648 53.724 52.037 0.066 0.000 0.623 233 A CB -0.950 18.105 19.000 0.093 0.000 0.818 233 A HN 0.214 nan 8.150 nan 0.000 0.443 234 V N 0.787 120.752 119.914 0.084 0.000 2.343 234 V HA -0.283 3.837 4.120 -0.001 0.000 0.247 234 V C 2.452 178.582 176.094 0.061 0.000 1.051 234 V CA 2.403 64.754 62.300 0.085 0.000 1.036 234 V CB -1.081 30.791 31.823 0.082 0.000 0.654 234 V HN 0.777 nan 8.190 nan 0.000 0.451 235 N N 0.211 118.945 118.700 0.057 0.000 2.084 235 N HA -0.144 4.596 4.740 -0.001 0.000 0.190 235 N C 1.677 177.211 175.510 0.040 0.000 1.030 235 N CA 1.621 54.706 53.050 0.057 0.000 0.849 235 N CB -0.290 38.228 38.487 0.051 0.000 1.012 235 N HN 0.441 nan 8.380 nan 0.000 0.423 236 L N -0.355 120.886 121.223 0.030 0.000 2.083 236 L HA -0.077 4.263 4.340 -0.001 0.000 0.209 236 L C 2.411 179.275 176.870 -0.008 0.000 1.083 236 L CA 1.140 55.989 54.840 0.015 0.000 0.752 236 L CB -0.621 41.450 42.059 0.020 0.000 0.899 236 L HN 0.255 nan 8.230 nan 0.000 0.433 237 A N -0.334 122.480 122.820 -0.011 0.000 1.930 237 A HA -0.124 4.196 4.320 -0.001 0.000 0.217 237 A C 2.343 179.873 177.584 -0.090 0.000 1.175 237 A CA 1.498 53.489 52.037 -0.076 0.000 0.627 237 A CB -0.704 18.272 19.000 -0.040 0.000 0.815 237 A HN 0.179 nan 8.150 nan 0.000 0.443 238 V N 0.233 120.137 119.914 -0.017 0.000 2.343 238 V HA -0.256 3.864 4.120 -0.001 0.000 0.247 238 V C 2.564 178.668 176.094 0.017 0.000 1.051 238 V CA 1.944 64.257 62.300 0.022 0.000 1.036 238 V CB -0.718 31.167 31.823 0.103 0.000 0.654 238 V HN 0.572 nan 8.190 nan 0.000 0.451 239 L N -0.249 120.980 121.223 0.011 0.000 2.046 239 L HA -0.209 4.131 4.340 -0.001 0.000 0.208 239 L C 2.580 179.438 176.870 -0.020 0.000 1.077 239 L CA 1.964 56.808 54.840 0.006 0.000 0.747 239 L CB -0.634 41.429 42.059 0.008 0.000 0.896 239 L HN 0.326 nan 8.230 nan 0.000 0.432 240 K N 0.796 121.164 120.400 -0.054 0.000 2.026 240 K HA -0.164 4.156 4.320 -0.001 0.000 0.208 240 K C 2.148 178.685 176.600 -0.105 0.000 1.048 240 K CA 1.262 57.498 56.287 -0.086 0.000 0.929 240 K CB -0.071 32.345 32.500 -0.140 0.000 0.713 240 K HN 0.219 nan 8.250 nan 0.000 0.439 241 L N 1.040 122.177 121.223 -0.142 0.000 2.131 241 L HA -0.178 4.162 4.340 -0.001 0.000 0.210 241 L C 2.351 179.203 176.870 -0.030 0.000 1.092 241 L CA 1.036 55.808 54.840 -0.115 0.000 0.759 241 L CB -0.601 41.380 42.059 -0.130 0.000 0.903 241 L HN 0.339 nan 8.230 nan 0.000 0.435 242 N N 0.524 119.223 118.700 -0.001 0.000 2.135 242 N HA -0.179 4.561 4.740 -0.001 0.000 0.186 242 N C 1.735 177.253 175.510 0.014 0.000 1.027 242 N CA 1.334 54.401 53.050 0.030 0.000 0.849 242 N CB 0.072 38.586 38.487 0.045 0.000 1.002 242 N HN 0.261 nan 8.380 nan 0.000 0.425 243 E N -0.529 119.672 120.200 0.001 0.000 2.204 243 E HA -0.116 4.233 4.350 -0.001 0.000 0.195 243 E C 1.240 177.841 176.600 0.001 0.000 0.990 243 E CA 0.695 57.096 56.400 0.000 0.000 0.821 243 E CB 0.056 29.753 29.700 -0.004 0.000 0.750 243 E HN 0.442 nan 8.360 nan 0.000 0.477 244 Q N -0.825 118.971 119.800 -0.006 0.000 2.444 244 Q HA 0.036 4.376 4.340 -0.001 0.000 0.206 244 Q C 1.231 177.238 176.000 0.011 0.000 0.948 244 Q CA 0.800 56.603 55.803 0.000 0.000 0.946 244 Q CB 1.103 29.836 28.738 -0.008 0.000 1.027 244 Q HN 0.431 nan 8.270 nan 0.000 0.513 245 G N 1.239 110.049 108.800 0.016 0.000 2.179 245 G HA2 -0.323 3.637 3.960 -0.001 0.000 0.260 245 G HA3 -0.323 3.637 3.960 -0.001 0.000 0.260 245 G C 0.709 175.633 174.900 0.040 0.000 0.977 245 G CA 0.550 45.667 45.100 0.029 0.000 0.641 245 G HN 0.401 nan 8.290 nan 0.000 0.533 246 L N 0.586 121.827 121.223 0.030 0.000 2.046 246 L HA 0.197 4.537 4.340 -0.001 0.000 0.208 246 L C 2.756 179.661 176.870 0.058 0.000 1.077 246 L CA 2.481 57.340 54.840 0.032 0.000 0.747 246 L CB -0.509 41.551 42.059 0.003 0.000 0.896 246 L HN 0.407 nan 8.230 nan 0.000 0.432 247 L N -0.659 120.611 121.223 0.079 0.000 2.042 247 L HA -0.224 4.115 4.340 -0.001 0.000 0.210 247 L C 2.259 179.253 176.870 0.207 0.000 1.076 247 L CA 1.484 56.423 54.840 0.166 0.000 0.749 247 L CB -0.991 41.189 42.059 0.202 0.000 0.893 247 L HN 0.318 nan 8.230 nan 0.000 0.432 248 D N 0.086 120.566 120.400 0.134 0.000 2.144 248 D HA -0.187 4.453 4.640 -0.001 0.000 0.200 248 D C 2.094 178.480 176.300 0.143 0.000 0.978 248 D CA 1.095 55.166 54.000 0.120 0.000 0.833 248 D CB -0.012 40.833 40.800 0.074 0.000 0.961 248 D HN 0.289 nan 8.370 nan 0.000 0.470 249 K N 0.816 121.290 120.400 0.123 0.000 2.026 249 K HA -0.080 4.239 4.320 -0.001 0.000 0.208 249 K C 2.293 178.994 176.600 0.169 0.000 1.048 249 K CA 0.673 57.030 56.287 0.117 0.000 0.929 249 K CB -0.090 32.456 32.500 0.077 0.000 0.713 249 K HN 0.074 nan 8.250 nan 0.000 0.439 250 L N 0.818 122.164 121.223 0.206 0.000 2.093 250 L HA -0.150 4.190 4.340 -0.001 0.000 0.208 250 L C 2.686 179.930 176.870 0.622 0.000 1.085 250 L CA 1.211 56.246 54.840 0.326 0.000 0.755 250 L CB -0.363 41.734 42.059 0.063 0.000 0.904 250 L HN 0.256 nan 8.230 nan 0.000 0.435 251 K N 0.217 120.937 120.400 0.532 0.000 2.057 251 K HA -0.149 4.171 4.320 -0.001 0.000 0.206 251 K C 1.914 178.741 176.600 0.378 0.000 1.050 251 K CA 1.210 57.709 56.287 0.354 0.000 0.935 251 K CB 0.083 32.548 32.500 -0.058 0.000 0.715 251 K HN 0.292 nan 8.250 nan 0.000 0.439 252 N N 1.288 120.177 118.700 0.316 0.000 2.166 252 N HA -0.189 4.551 4.740 -0.001 0.000 0.186 252 N C 1.629 177.294 175.510 0.258 0.000 1.019 252 N CA 1.030 54.287 53.050 0.345 0.000 0.856 252 N CB -0.108 38.528 38.487 0.249 0.000 0.993 252 N HN 0.298 nan 8.380 nan 0.000 0.426 253 K N -0.007 120.497 120.400 0.174 0.000 2.026 253 K HA -0.135 4.185 4.320 -0.001 0.000 0.208 253 K C 1.405 177.895 176.600 -0.182 0.000 1.048 253 K CA 1.244 57.490 56.287 -0.069 0.000 0.929 253 K CB -0.116 32.259 32.500 -0.208 0.000 0.713 253 K HN 0.173 nan 8.250 nan 0.000 0.439 254 W N -1.115 120.359 121.300 0.291 0.000 3.077 254 W HA 0.102 4.762 4.660 -0.001 0.000 0.266 254 W C 1.789 178.351 176.519 0.071 0.000 1.300 254 W CA -0.645 56.808 57.345 0.180 0.000 1.586 254 W CB 0.156 29.719 29.460 0.172 0.000 1.103 254 W HN 0.184 nan 8.180 nan 0.000 0.652 255 W N -2.276 119.027 121.300 0.005 0.000 2.728 255 W HA -0.003 4.657 4.660 -0.000 0.000 0.270 255 W C 1.276 177.495 176.519 -0.500 0.000 1.150 255 W CA 0.729 57.876 57.345 -0.330 0.000 1.518 255 W CB -0.465 28.477 29.460 -0.863 0.000 1.069 255 W HN -0.112 nan 8.180 nan 0.000 0.590 256 Y N -0.001 120.512 120.300 0.356 0.000 2.607 256 Y HA 0.049 4.599 4.550 -0.000 0.000 0.276 256 Y C 1.941 177.906 175.900 0.109 0.000 1.117 256 Y CA 0.120 58.336 58.100 0.195 0.000 1.273 256 Y CB -1.025 37.534 38.460 0.166 0.000 1.282 256 Y HN -0.260 nan 8.280 nan 0.000 0.514 257 D N 1.011 121.534 120.400 0.205 0.000 2.182 257 D HA -0.103 4.537 4.640 -0.001 0.000 0.201 257 D C 1.812 178.138 176.300 0.043 0.000 0.986 257 D CA 1.900 55.956 54.000 0.094 0.000 0.847 257 D CB -0.086 40.730 40.800 0.028 0.000 0.942 257 D HN 0.430 nan 8.370 nan 0.000 0.467 258 K N 0.864 121.282 120.400 0.030 0.000 2.440 258 K HA 0.417 4.736 4.320 -0.001 0.000 0.206 258 K C 0.906 177.524 176.600 0.030 0.000 1.025 258 K CA 0.241 56.533 56.287 0.008 0.000 1.135 258 K CB -0.167 nan 32.500 nan 0.000 0.856 258 K HN 0.194 nan 8.250 nan 0.000 0.502 259 G N 0.455 109.291 108.800 0.060 0.000 2.414 259 G HA2 0.234 4.194 3.960 -0.001 0.000 0.236 259 G HA3 0.234 4.194 3.960 -0.001 0.000 0.236 259 G C 0.230 175.143 174.900 0.023 0.000 1.293 259 G CA -0.191 44.937 45.100 0.047 0.000 0.869 259 G HN 0.573 nan 8.290 nan 0.000 0.556 260 E N 0.166 120.362 120.200 -0.007 0.000 2.501 260 E HA 0.136 4.485 4.350 -0.001 0.000 0.201 260 E C 0.279 176.879 176.600 0.000 0.000 1.016 260 E CA -0.305 56.091 56.400 -0.006 0.000 0.920 260 E CB 0.413 30.099 29.700 -0.023 0.000 1.023 260 E HN 0.414 nan 8.360 nan 0.000 0.474 261 c N 0.000 118.606 118.600 0.011 0.000 2.653 261 c HA 0.000 4.570 4.570 -0.001 0.000 0.325 261 c CA 0.000 56.339 56.329 0.017 0.000 1.963 261 c CB 0.000 42.519 42.510 0.015 0.000 2.134 261 c HN 0.000 nan 8.230 nan 0.000 0.568