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 2dso_1_D DATA FIRST_RESID 5 DATA SEQUENCE QQDLPTLFYS GKSNSAVPII SESELQTITA EPWLEISKKG LQLEGLNFDR DATA SEQUENCE QGQLFLLDVF EGNIFKINPE TKEIKRPFVS HKANPAAIKI HKDGRLFVCY DATA SEQUENCE LGDFKSTGGI FAATENGDNL QDIIEDLSTA YCINDMVFDS KGGFYFTDFR DATA SEQUENCE GYSTNPLGGV YYVSPDFRTV TPIIQNISVA NGIALSTDEK VLWVTETTAN DATA SEQUENCE RLHRIALEDD GVTIQPFGAT IPYYFTGHEG PDSCCIDSDD NLYVAMYGQG DATA SEQUENCE RVLVFNKRGY PIGQILIPGR DEGHMLRSTH PQFIPGTNQL IICSNDIEMG DATA SEQUENCE GGSMLYTVNG FAKGHQSFQF Q 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 5 Q HA 0.000 nan 4.340 nan 0.000 0.214 5 Q C 0.000 176.001 176.000 0.001 0.000 1.003 5 Q CA 0.000 55.812 55.803 0.015 0.000 1.022 5 Q CB 0.000 28.759 28.738 0.036 0.000 1.108 6 Q N 1.779 121.585 119.800 0.010 0.000 2.436 6 Q HA 0.017 4.357 4.340 0.000 0.000 0.209 6 Q C -0.389 175.625 176.000 0.023 0.000 0.965 6 Q CA 1.140 56.951 55.803 0.014 0.000 0.910 6 Q CB 0.428 29.180 28.738 0.024 0.000 0.980 6 Q HN 0.635 nan 8.270 nan 0.000 0.491 7 D N -0.174 120.240 120.400 0.022 0.000 2.340 7 D HA 0.142 4.782 4.640 0.000 0.000 0.217 7 D C -0.002 176.311 176.300 0.022 0.000 1.081 7 D CA -0.008 54.010 54.000 0.029 0.000 0.842 7 D CB 0.396 41.214 40.800 0.030 0.000 0.934 7 D HN 0.087 nan 8.370 nan 0.000 0.511 8 L N 1.120 122.346 121.223 0.005 0.000 2.436 8 L HA 0.318 4.658 4.340 0.000 0.000 0.265 8 L C -1.946 174.908 176.870 -0.027 0.000 1.168 8 L CA -2.022 52.813 54.840 -0.008 0.000 0.815 8 L CB 0.315 42.356 42.059 -0.030 0.000 1.109 8 L HN -0.269 nan 8.230 nan 0.000 0.462 9 P HA 0.026 nan 4.420 nan 0.000 0.264 9 P C -1.004 176.223 177.300 -0.122 0.000 1.183 9 P CA 0.356 63.433 63.100 -0.039 0.000 0.763 9 P CB 0.518 32.199 31.700 -0.032 0.000 0.807 10 T N 3.267 117.714 114.554 -0.180 0.000 2.907 10 T HA 0.507 4.857 4.350 0.000 0.000 0.292 10 T C -0.344 173.976 174.700 -0.634 0.000 1.043 10 T CA -0.620 61.207 62.100 -0.455 0.000 1.003 10 T CB 0.851 69.322 68.868 -0.662 0.000 1.084 10 T HN 0.121 nan 8.240 nan 0.000 0.483 11 L N 2.741 123.478 121.223 -0.810 0.000 2.282 11 L HA 0.596 4.936 4.340 0.000 0.000 0.288 11 L C -1.038 175.214 176.870 -1.030 0.000 1.033 11 L CA -0.611 53.662 54.840 -0.945 0.000 0.807 11 L CB 0.512 41.679 42.059 -1.486 0.000 1.209 11 L HN 0.554 nan 8.230 nan 0.000 0.423 12 F N 1.006 120.770 119.950 -0.310 0.000 2.575 12 F HA 0.345 4.872 4.527 0.000 0.000 0.330 12 F C -0.233 175.653 175.800 0.143 0.000 1.056 12 F CA -0.660 57.296 58.000 -0.074 0.000 0.964 12 F CB 0.958 39.960 39.000 0.003 0.000 1.258 12 F HN 0.180 nan 8.300 nan 0.000 0.484 13 Y N 1.294 121.878 120.300 0.474 0.000 2.735 13 Y HA 0.292 4.842 4.550 0.000 0.000 0.354 13 Y C 0.423 176.445 175.900 0.204 0.000 1.288 13 Y CA -0.619 57.666 58.100 0.309 0.000 1.836 13 Y CB -0.729 37.846 38.460 0.192 0.000 1.920 13 Y HN 0.427 nan 8.280 nan 0.000 0.438 14 S N -1.085 114.806 115.700 0.319 0.000 2.638 14 S HA 0.877 5.347 4.470 0.000 0.000 0.302 14 S C 0.639 175.323 174.600 0.141 0.000 1.096 14 S CA -0.429 57.882 58.200 0.184 0.000 0.953 14 S CB 1.880 65.154 63.200 0.122 0.000 1.107 14 S HN 0.855 nan 8.310 nan 0.000 0.503 15 G N 1.945 110.796 108.800 0.086 0.000 2.594 15 G HA2 -0.329 3.631 3.960 0.000 0.000 0.297 15 G HA3 -0.329 3.631 3.960 0.000 0.000 0.297 15 G C 0.390 175.326 174.900 0.060 0.000 1.273 15 G CA 0.597 45.734 45.100 0.062 0.000 0.974 15 G HN 0.862 nan 8.290 nan 0.000 0.552 16 K N 0.366 120.794 120.400 0.047 0.000 2.515 16 K HA 0.101 4.421 4.320 0.000 0.000 0.196 16 K C 2.711 179.331 176.600 0.034 0.000 1.038 16 K CA 1.036 57.340 56.287 0.028 0.000 0.967 16 K CB -0.142 32.371 32.500 0.022 0.000 0.780 16 K HN 0.279 nan 8.250 nan 0.000 0.483 17 S N 1.093 116.840 115.700 0.077 0.000 2.481 17 S HA -0.082 4.388 4.470 0.000 0.000 0.231 17 S C 1.322 175.984 174.600 0.104 0.000 0.996 17 S CA 0.897 59.146 58.200 0.081 0.000 0.942 17 S CB -0.111 63.215 63.200 0.209 0.000 0.768 17 S HN 0.331 nan 8.310 nan 0.000 0.520 18 N N 1.060 119.832 118.700 0.120 0.000 2.230 18 N HA 0.141 4.881 4.740 0.000 0.000 0.202 18 N C 0.096 175.598 175.510 -0.013 0.000 1.119 18 N CA -0.082 53.025 53.050 0.095 0.000 0.851 18 N CB 0.304 38.858 38.487 0.112 0.000 0.990 18 N HN 0.134 nan 8.380 nan 0.000 0.497 19 S N -1.153 114.529 115.700 -0.029 0.000 2.610 19 S HA 0.579 5.049 4.470 0.000 0.000 0.273 19 S C 1.259 175.789 174.600 -0.116 0.000 1.274 19 S CA -0.191 57.964 58.200 -0.075 0.000 1.023 19 S CB 1.260 64.412 63.200 -0.081 0.000 0.962 19 S HN 0.286 nan 8.310 nan 0.000 0.523 20 A N 2.779 125.516 122.820 -0.140 0.000 1.968 20 A HA 0.152 4.472 4.320 0.000 0.000 0.217 20 A C 0.997 178.394 177.584 -0.312 0.000 1.169 20 A CA 1.370 53.313 52.037 -0.156 0.000 0.638 20 A CB -0.422 18.507 19.000 -0.119 0.000 0.812 20 A HN 1.551 nan 8.150 nan 0.000 0.446 21 V N -2.869 116.771 119.914 -0.456 0.000 2.570 21 V HA 0.323 4.443 4.120 0.000 0.000 0.271 21 V C -3.020 172.673 176.094 -0.668 0.000 1.005 21 V CA -1.968 59.709 62.300 -1.038 0.000 1.111 21 V CB 0.465 31.816 31.823 -0.787 0.000 1.259 21 V HN 0.247 nan 8.190 nan 0.000 0.571 22 P HA 0.277 nan 4.420 nan 0.000 0.264 22 P C -0.217 177.105 177.300 0.037 0.000 1.193 22 P CA 0.383 63.422 63.100 -0.102 0.000 0.763 22 P CB 1.479 33.162 31.700 -0.030 0.000 0.810 23 I N 5.469 126.065 120.570 0.043 0.000 2.291 23 I HA 0.421 4.591 4.170 0.000 0.000 0.290 23 I C 0.648 176.815 176.117 0.083 0.000 1.050 23 I CA -0.288 61.069 61.300 0.095 0.000 1.245 23 I CB 0.365 38.402 38.000 0.061 0.000 1.405 23 I HN 0.351 nan 8.210 nan 0.000 0.478 24 I N 3.903 124.539 120.570 0.111 0.000 2.908 24 I HA 0.344 4.514 4.170 0.000 0.000 0.300 24 I C -0.766 175.411 176.117 0.100 0.000 1.385 24 I CA -0.119 61.232 61.300 0.085 0.000 1.004 24 I CB 2.315 40.355 38.000 0.068 0.000 1.309 24 I HN 0.354 nan 8.210 nan 0.000 0.449 25 S N 3.244 118.991 115.700 0.078 0.000 2.654 25 S HA 0.307 4.777 4.470 0.000 0.000 0.283 25 S C 0.690 175.338 174.600 0.080 0.000 1.180 25 S CA -0.608 57.642 58.200 0.083 0.000 1.021 25 S CB 1.759 64.995 63.200 0.060 0.000 1.018 25 S HN 0.701 nan 8.310 nan 0.000 0.532 26 E N 1.301 121.561 120.200 0.099 0.000 2.118 26 E HA -0.163 4.188 4.350 0.000 0.000 0.195 26 E C 2.025 178.656 176.600 0.052 0.000 0.992 26 E CA 1.493 57.943 56.400 0.084 0.000 0.804 26 E CB -0.108 29.666 29.700 0.123 0.000 0.741 26 E HN 0.708 nan 8.360 nan 0.000 0.458 27 S N 1.080 116.810 115.700 0.050 0.000 2.442 27 S HA -0.177 4.293 4.470 0.000 0.000 0.236 27 S C 1.578 176.197 174.600 0.030 0.000 1.007 27 S CA 1.276 59.498 58.200 0.037 0.000 0.965 27 S CB -0.330 62.890 63.200 0.034 0.000 0.773 27 S HN 0.421 nan 8.310 nan 0.000 0.504 28 E N 0.617 120.837 120.200 0.033 0.000 2.476 28 E HA 0.320 4.670 4.350 0.000 0.000 0.196 28 E C 0.073 176.689 176.600 0.028 0.000 1.029 28 E CA -0.462 55.956 56.400 0.029 0.000 0.896 28 E CB -0.174 29.544 29.700 0.031 0.000 1.012 28 E HN 0.434 nan 8.360 nan 0.000 0.475 29 L N 2.119 123.355 121.223 0.022 0.000 2.467 29 L HA 0.033 4.373 4.340 0.000 0.000 0.270 29 L C 0.772 177.655 176.870 0.021 0.000 1.205 29 L CA -0.155 54.693 54.840 0.014 0.000 0.828 29 L CB 0.565 42.615 42.059 -0.016 0.000 1.101 29 L HN 0.237 nan 8.230 nan 0.000 0.479 30 Q N 1.793 121.617 119.800 0.039 0.000 2.244 30 Q HA 0.063 4.403 4.340 0.000 0.000 0.278 30 Q C -1.091 174.917 176.000 0.015 0.000 1.093 30 Q CA 0.235 56.066 55.803 0.047 0.000 0.916 30 Q CB 0.480 29.273 28.738 0.092 0.000 1.159 30 Q HN 0.586 nan 8.270 nan 0.000 0.384 31 T N 5.975 120.533 114.554 0.007 0.000 2.841 31 T HA 0.642 4.992 4.350 0.000 0.000 0.283 31 T C -0.339 174.352 174.700 -0.015 0.000 1.000 31 T CA -0.649 61.444 62.100 -0.011 0.000 0.977 31 T CB 0.771 69.636 68.868 -0.004 0.000 0.979 31 T HN 0.644 nan 8.240 nan 0.000 0.446 32 I N -1.109 119.441 120.570 -0.034 0.000 2.934 32 I HA 0.758 4.928 4.170 0.000 0.000 0.306 32 I C -0.837 175.259 176.117 -0.035 0.000 1.110 32 I CA -0.991 60.289 61.300 -0.033 0.000 1.019 32 I CB 2.556 40.520 38.000 -0.059 0.000 1.227 32 I HN 0.349 nan 8.210 nan 0.000 0.434 33 T N 3.068 117.607 114.554 -0.024 0.000 2.771 33 T HA 0.645 4.995 4.350 0.000 0.000 0.281 33 T C 0.215 174.905 174.700 -0.016 0.000 0.982 33 T CA -0.351 61.733 62.100 -0.027 0.000 0.978 33 T CB 1.398 70.258 68.868 -0.013 0.000 0.930 33 T HN 0.822 nan 8.240 nan 0.000 0.447 34 A N 3.416 126.219 122.820 -0.029 0.000 2.425 34 A HA 0.407 4.727 4.320 0.000 0.000 0.242 34 A C 0.431 178.092 177.584 0.127 0.000 1.077 34 A CA -0.293 51.760 52.037 0.027 0.000 0.781 34 A CB 0.249 19.258 19.000 0.015 0.000 1.020 34 A HN 0.703 nan 8.150 nan 0.000 0.494 35 E N 0.891 121.192 120.200 0.168 0.000 2.204 35 E HA 0.378 4.728 4.350 0.000 0.000 0.276 35 E C -2.573 174.186 176.600 0.265 0.000 0.974 35 E CA -1.871 54.645 56.400 0.192 0.000 0.815 35 E CB 1.091 30.862 29.700 0.117 0.000 1.119 35 E HN 0.320 nan 8.360 nan 0.000 0.393 36 P HA -0.015 nan 4.420 nan 0.000 0.268 36 P C -0.272 177.054 177.300 0.043 0.000 1.204 36 P CA 0.190 63.250 63.100 -0.067 0.000 0.768 36 P CB 0.498 32.159 31.700 -0.064 0.000 0.842 37 W N 5.643 126.806 121.300 -0.229 0.000 3.033 37 W HA 0.408 5.068 4.660 0.000 0.000 0.250 37 W C -0.931 175.502 176.519 -0.143 0.000 1.105 37 W CA 0.504 57.769 57.345 -0.133 0.000 1.655 37 W CB 0.336 29.741 29.460 -0.092 0.000 1.001 37 W HN 0.168 nan 8.180 nan 0.000 0.653 38 L N 1.498 122.619 121.223 -0.171 0.000 2.588 38 L HA 0.318 4.658 4.340 0.000 0.000 0.263 38 L C -1.002 175.725 176.870 -0.237 0.000 0.935 38 L CA -0.720 53.918 54.840 -0.337 0.000 0.891 38 L CB 1.540 43.261 42.059 -0.562 0.000 1.318 38 L HN -0.005 nan 8.230 nan 0.000 0.409 39 E N 4.581 124.644 120.200 -0.228 0.000 2.223 39 E HA 0.207 4.557 4.350 0.000 0.000 0.282 39 E C 0.399 176.876 176.600 -0.204 0.000 1.046 39 E CA -0.505 55.780 56.400 -0.192 0.000 0.857 39 E CB 0.773 30.381 29.700 -0.154 0.000 1.055 39 E HN 0.677 nan 8.360 nan 0.000 0.409 40 I N 2.352 122.793 120.570 -0.215 0.000 2.333 40 I HA -0.032 4.138 4.170 0.000 0.000 0.246 40 I C 1.139 177.103 176.117 -0.255 0.000 1.106 40 I CA 0.857 61.971 61.300 -0.308 0.000 1.411 40 I CB -0.632 37.128 38.000 -0.399 0.000 1.082 40 I HN 0.377 nan 8.210 nan 0.000 0.420 41 S N -0.725 114.880 115.700 -0.159 0.000 2.552 41 S HA 0.331 4.801 4.470 0.000 0.000 0.272 41 S C 0.261 174.831 174.600 -0.050 0.000 1.150 41 S CA -0.667 57.478 58.200 -0.091 0.000 0.849 41 S CB 1.466 64.632 63.200 -0.058 0.000 1.113 41 S HN 0.097 nan 8.310 nan 0.000 0.458 42 K N 1.004 121.387 120.400 -0.029 0.000 2.365 42 K HA 0.156 4.477 4.320 0.000 0.000 0.197 42 K C 0.234 176.841 176.600 0.011 0.000 1.042 42 K CA 0.438 56.717 56.287 -0.013 0.000 0.987 42 K CB 0.040 32.532 32.500 -0.014 0.000 0.779 42 K HN 0.400 nan 8.250 nan 0.000 0.484 43 K N 0.738 121.150 120.400 0.021 0.000 2.126 43 K HA 0.159 4.479 4.320 0.000 0.000 0.257 43 K C 0.337 176.972 176.600 0.059 0.000 1.007 43 K CA -0.431 55.882 56.287 0.044 0.000 0.928 43 K CB 0.957 33.489 32.500 0.053 0.000 1.013 43 K HN -0.003 nan 8.250 nan 0.000 0.473 44 G N 2.108 110.957 108.800 0.082 0.000 2.365 44 G HA2 0.361 4.321 3.960 0.000 0.000 0.293 44 G HA3 0.361 4.321 3.960 0.000 0.000 0.293 44 G C -0.528 174.454 174.900 0.136 0.000 1.128 44 G CA -0.417 44.747 45.100 0.107 0.000 0.971 44 G HN 0.307 nan 8.290 nan 0.000 0.422 45 L N 1.731 123.025 121.223 0.119 0.000 2.365 45 L HA 0.341 4.682 4.340 0.000 0.000 0.273 45 L C 0.110 177.031 176.870 0.084 0.000 1.000 45 L CA -1.031 53.884 54.840 0.124 0.000 0.819 45 L CB 2.532 44.665 42.059 0.123 0.000 1.284 45 L HN 0.454 nan 8.230 nan 0.000 0.418 46 Q N 3.407 123.208 119.800 0.003 0.000 2.664 46 Q HA 0.298 4.638 4.340 0.000 0.000 0.223 46 Q C -0.831 175.106 176.000 -0.104 0.000 1.298 46 Q CA 0.017 55.747 55.803 -0.121 0.000 0.965 46 Q CB -0.141 28.222 28.738 -0.625 0.000 1.510 46 Q HN 0.461 nan 8.270 nan 0.000 0.567 47 L N 2.328 123.553 121.223 0.003 0.000 2.485 47 L HA 0.246 4.586 4.340 0.000 0.000 0.275 47 L C 0.658 177.533 176.870 0.008 0.000 1.207 47 L CA 0.447 55.299 54.840 0.021 0.000 0.855 47 L CB 0.346 42.430 42.059 0.040 0.000 1.114 47 L HN 0.575 nan 8.230 nan 0.000 0.485 48 E N 0.631 120.826 120.200 -0.010 0.000 2.442 48 E HA 0.253 4.603 4.350 0.000 0.000 0.278 48 E C -0.332 176.206 176.600 -0.104 0.000 1.082 48 E CA 0.029 56.419 56.400 -0.016 0.000 0.861 48 E CB 1.877 31.549 29.700 -0.046 0.000 1.462 48 E HN 0.637 nan 8.360 nan 0.000 0.458 49 G N 1.674 110.348 108.800 -0.209 0.000 2.372 49 G HA2 -0.253 3.707 3.960 0.000 0.000 0.297 49 G HA3 -0.253 3.707 3.960 0.000 0.000 0.297 49 G C 0.028 174.665 174.900 -0.438 0.000 1.005 49 G CA 0.848 45.705 45.100 -0.405 0.000 1.173 49 G HN 0.183 nan 8.290 nan 0.000 0.511 50 L N 0.446 121.269 121.223 -0.667 0.000 2.416 50 L HA 0.406 4.747 4.340 0.000 0.000 0.272 50 L C 0.798 177.530 176.870 -0.229 0.000 1.161 50 L CA -0.176 54.456 54.840 -0.346 0.000 0.845 50 L CB 0.845 42.770 42.059 -0.222 0.000 1.119 50 L HN 0.456 nan 8.230 nan 0.000 0.464 51 N N 2.252 120.853 118.700 -0.166 0.000 2.635 51 N HA 0.296 5.036 4.740 0.000 0.000 0.260 51 N C -1.627 173.887 175.510 0.007 0.000 1.078 51 N CA -0.516 52.546 53.050 0.020 0.000 1.012 51 N CB 1.407 39.929 38.487 0.059 0.000 1.677 51 N HN 0.188 nan 8.380 nan 0.000 0.514 52 F N 1.506 121.606 119.950 0.250 0.000 2.399 52 F HA 0.253 4.780 4.527 0.000 0.000 0.334 52 F C 1.065 177.014 175.800 0.248 0.000 1.097 52 F CA -0.386 57.794 58.000 0.300 0.000 1.076 52 F CB 0.864 40.080 39.000 0.360 0.000 1.162 52 F HN 0.436 nan 8.300 nan 0.000 0.495 53 D N 1.046 121.720 120.400 0.457 0.000 2.451 53 D HA 0.180 4.820 4.640 0.000 0.000 0.259 53 D C 1.204 177.661 176.300 0.262 0.000 1.201 53 D CA -0.660 53.505 54.000 0.275 0.000 1.028 53 D CB 0.463 41.489 40.800 0.377 0.000 1.095 53 D HN 0.519 nan 8.370 nan 0.000 0.539 54 R N -1.048 119.525 120.500 0.122 0.000 2.139 54 R HA -0.202 4.139 4.340 0.000 0.000 0.243 54 R C 1.256 177.706 176.300 0.250 0.000 1.145 54 R CA 1.476 57.688 56.100 0.187 0.000 0.976 54 R CB -0.026 30.319 30.300 0.074 0.000 0.866 54 R HN 0.380 nan 8.270 nan 0.000 0.449 55 Q N -1.108 118.819 119.800 0.213 0.000 2.444 55 Q HA 0.156 4.496 4.340 0.000 0.000 0.206 55 Q C 0.771 176.892 176.000 0.202 0.000 0.948 55 Q CA 0.830 56.739 55.803 0.176 0.000 0.946 55 Q CB 0.803 29.627 28.738 0.144 0.000 1.027 55 Q HN 0.589 nan 8.270 nan 0.000 0.513 56 G N -0.470 108.509 108.800 0.298 0.000 2.143 56 G HA2 -0.249 3.711 3.960 0.000 0.000 0.249 56 G HA3 -0.249 3.711 3.960 0.000 0.000 0.249 56 G C -0.111 175.036 174.900 0.410 0.000 0.981 56 G CA -0.082 45.207 45.100 0.314 0.000 0.665 56 G HN 0.205 nan 8.290 nan 0.000 0.528 57 Q N -0.558 119.437 119.800 0.326 0.000 2.259 57 Q HA 0.610 4.950 4.340 0.000 0.000 0.249 57 Q C 0.187 176.248 176.000 0.102 0.000 0.914 57 Q CA -0.765 55.145 55.803 0.179 0.000 0.904 57 Q CB 1.870 30.616 28.738 0.014 0.000 1.213 57 Q HN 0.438 nan 8.270 nan 0.000 0.428 58 L N 2.578 123.737 121.223 -0.107 0.000 2.276 58 L HA 0.434 4.774 4.340 0.000 0.000 0.286 58 L C -1.324 175.281 176.870 -0.441 0.000 1.061 58 L CA 0.094 54.667 54.840 -0.446 0.000 0.807 58 L CB 0.188 41.991 42.059 -0.427 0.000 1.177 58 L HN 0.380 nan 8.230 nan 0.000 0.429 59 F N 5.896 125.718 119.950 -0.214 0.000 2.492 59 F HA 0.778 5.305 4.527 0.000 0.000 0.327 59 F C 0.054 175.777 175.800 -0.127 0.000 1.079 59 F CA -0.401 57.541 58.000 -0.096 0.000 0.967 59 F CB 1.709 40.679 39.000 -0.050 0.000 1.169 59 F HN 0.560 nan 8.300 nan 0.000 0.472 60 L N 1.393 122.705 121.223 0.148 0.000 3.041 60 L HA 0.879 5.219 4.340 0.000 0.000 0.278 60 L C -2.135 174.804 176.870 0.116 0.000 1.051 60 L CA -1.331 53.549 54.840 0.066 0.000 0.957 60 L CB 2.088 44.163 42.059 0.027 0.000 1.538 60 L HN 0.540 nan 8.230 nan 0.000 0.393 61 L N -1.539 119.731 121.223 0.079 0.000 2.654 61 L HA 0.875 5.215 4.340 0.000 0.000 0.257 61 L C -1.661 175.253 176.870 0.074 0.000 1.093 61 L CA -0.416 54.446 54.840 0.037 0.000 0.903 61 L CB 1.290 43.290 42.059 -0.099 0.000 1.520 61 L HN 0.810 nan 8.230 nan 0.000 0.402 62 D N -1.433 118.981 120.400 0.023 0.000 2.629 62 D HA 0.549 5.189 4.640 0.000 0.000 0.250 62 D C 0.481 176.710 176.300 -0.118 0.000 1.126 62 D CA -0.812 53.184 54.000 -0.006 0.000 0.852 62 D CB 2.061 42.929 40.800 0.114 0.000 1.335 62 D HN 0.343 nan 8.370 nan 0.000 0.518 63 V N 1.802 121.556 119.914 -0.268 0.000 2.255 63 V HA -0.256 3.865 4.120 0.000 0.000 0.247 63 V C 1.577 177.592 176.094 -0.132 0.000 1.051 63 V CA 1.489 63.608 62.300 -0.303 0.000 1.018 63 V CB -0.867 30.630 31.823 -0.544 0.000 0.641 63 V HN 0.592 nan 8.190 nan 0.000 0.445 64 F N 0.358 120.361 119.950 0.089 0.000 2.407 64 F HA 0.039 4.566 4.527 0.000 0.000 0.299 64 F C 2.295 178.124 175.800 0.048 0.000 1.097 64 F CA 0.631 58.684 58.000 0.088 0.000 1.422 64 F CB -0.618 38.445 39.000 0.106 0.000 1.067 64 F HN 0.265 nan 8.300 nan 0.000 0.539 65 E N -1.084 119.210 120.200 0.157 0.000 2.447 65 E HA 0.226 4.576 4.350 0.000 0.000 0.204 65 E C 1.721 178.319 176.600 -0.004 0.000 0.977 65 E CA 0.474 56.921 56.400 0.080 0.000 0.950 65 E CB 0.273 30.018 29.700 0.075 0.000 0.975 65 E HN 0.317 nan 8.360 nan 0.000 0.496 66 G N 2.539 111.318 108.800 -0.035 0.000 2.155 66 G HA2 -0.246 3.714 3.960 0.000 0.000 0.257 66 G HA3 -0.246 3.714 3.960 0.000 0.000 0.257 66 G C 0.002 174.785 174.900 -0.196 0.000 0.983 66 G CA 0.071 45.115 45.100 -0.093 0.000 0.676 66 G HN 0.146 nan 8.290 nan 0.000 0.528 67 N N 0.275 118.818 118.700 -0.262 0.000 2.492 67 N HA 0.338 5.078 4.740 0.000 0.000 0.260 67 N C 0.308 175.424 175.510 -0.657 0.000 1.215 67 N CA 0.231 52.971 53.050 -0.517 0.000 0.923 67 N CB 0.777 38.817 38.487 -0.744 0.000 1.092 67 N HN 0.121 nan 8.380 nan 0.000 0.448 68 I N 3.023 123.150 120.570 -0.738 0.000 2.362 68 I HA 0.338 4.508 4.170 0.000 0.000 0.289 68 I C -0.296 175.518 176.117 -0.504 0.000 0.994 68 I CA -0.446 60.501 61.300 -0.589 0.000 1.158 68 I CB 0.106 37.589 38.000 -0.862 0.000 1.315 68 I HN 0.219 nan 8.210 nan 0.000 0.451 69 F N 4.932 124.851 119.950 -0.051 0.000 2.458 69 F HA 0.531 5.058 4.527 0.000 0.000 0.330 69 F C 0.510 176.256 175.800 -0.089 0.000 1.082 69 F CA -0.769 57.199 58.000 -0.053 0.000 0.995 69 F CB 1.567 40.524 39.000 -0.071 0.000 1.170 69 F HN 0.272 nan 8.300 nan 0.000 0.478 70 K N 3.648 124.062 120.400 0.023 0.000 2.463 70 K HA 0.678 4.998 4.320 0.000 0.000 0.255 70 K C -1.637 174.842 176.600 -0.202 0.000 0.942 70 K CA -0.311 55.764 56.287 -0.353 0.000 0.814 70 K CB 1.174 33.421 32.500 -0.422 0.000 1.122 70 K HN 0.669 nan 8.250 nan 0.000 0.425 71 I N 2.787 123.218 120.570 -0.232 0.000 2.569 71 I HA 0.234 4.404 4.170 0.000 0.000 0.296 71 I C -0.370 175.710 176.117 -0.063 0.000 1.028 71 I CA -1.120 60.109 61.300 -0.118 0.000 1.082 71 I CB 1.923 39.877 38.000 -0.076 0.000 1.264 71 I HN 0.559 nan 8.210 nan 0.000 0.429 72 N N 7.085 125.762 118.700 -0.038 0.000 2.437 72 N HA 0.249 4.990 4.740 0.000 0.000 0.243 72 N C -2.102 173.443 175.510 0.058 0.000 1.041 72 N CA -1.856 51.204 53.050 0.017 0.000 0.940 72 N CB 1.865 40.348 38.487 -0.008 0.000 1.133 72 N HN 0.240 nan 8.380 nan 0.000 0.506 73 P HA -0.153 nan 4.420 nan 0.000 0.216 73 P C 0.977 178.400 177.300 0.204 0.000 1.150 73 P CA 1.181 64.499 63.100 0.363 0.000 0.843 73 P CB 0.455 32.428 31.700 0.454 0.000 0.787 74 E N -0.719 119.552 120.200 0.119 0.000 2.046 74 E HA -0.134 4.216 4.350 0.000 0.000 0.190 74 E C 1.623 178.222 176.600 -0.002 0.000 0.982 74 E CA 1.927 58.366 56.400 0.065 0.000 0.800 74 E CB -0.281 29.450 29.700 0.053 0.000 0.756 74 E HN 0.244 nan 8.360 nan 0.000 0.449 75 T N -2.183 112.356 114.554 -0.025 0.000 3.065 75 T HA 0.117 4.467 4.350 0.000 0.000 0.252 75 T C 0.714 175.341 174.700 -0.121 0.000 1.099 75 T CA 0.144 62.208 62.100 -0.060 0.000 1.063 75 T CB 0.282 69.125 68.868 -0.042 0.000 0.948 75 T HN 0.031 nan 8.240 nan 0.000 0.506 76 K N 0.694 120.993 120.400 -0.168 0.000 3.341 76 K HA -0.163 4.158 4.320 0.000 0.000 0.305 76 K C 0.013 176.491 176.600 -0.203 0.000 1.270 76 K CA 0.873 56.990 56.287 -0.283 0.000 0.897 76 K CB -2.064 30.220 32.500 -0.360 0.000 1.264 76 K HN 0.845 nan 8.250 nan 0.000 0.468 77 E N 0.832 120.955 120.200 -0.128 0.000 2.360 77 E HA 0.288 4.638 4.350 0.000 0.000 0.269 77 E C -0.326 176.217 176.600 -0.096 0.000 1.022 77 E CA -0.128 56.214 56.400 -0.096 0.000 0.887 77 E CB 0.500 30.165 29.700 -0.060 0.000 0.990 77 E HN 0.201 nan 8.360 nan 0.000 0.426 78 I N 4.213 124.733 120.570 -0.083 0.000 2.433 78 I HA 0.361 4.531 4.170 0.000 0.000 0.292 78 I C -0.118 176.004 176.117 0.008 0.000 1.001 78 I CA -0.697 60.566 61.300 -0.061 0.000 1.119 78 I CB 1.708 39.640 38.000 -0.112 0.000 1.289 78 I HN 0.383 nan 8.210 nan 0.000 0.438 79 K N 4.558 124.991 120.400 0.055 0.000 2.443 79 K HA 0.559 4.879 4.320 0.000 0.000 0.251 79 K C -0.662 176.034 176.600 0.159 0.000 0.972 79 K CA -1.112 55.225 56.287 0.084 0.000 0.833 79 K CB 2.485 35.011 32.500 0.044 0.000 1.317 79 K HN 0.277 nan 8.250 nan 0.000 0.441 80 R N 2.697 123.265 120.500 0.114 0.000 2.477 80 R HA 0.228 4.569 4.340 0.000 0.000 0.285 80 R C -2.191 174.128 176.300 0.032 0.000 1.415 80 R CA -1.983 54.127 56.100 0.018 0.000 1.446 80 R CB 0.227 30.511 30.300 -0.028 0.000 1.110 80 R HN 0.464 nan 8.270 nan 0.000 0.590 81 P HA -0.151 nan 4.420 nan 0.000 0.214 81 P C -0.057 177.450 177.300 0.344 0.000 1.169 81 P CA 1.559 64.815 63.100 0.260 0.000 0.908 81 P CB 0.071 32.042 31.700 0.451 0.000 0.791 82 F N -5.468 114.476 119.950 -0.011 0.000 2.831 82 F HA 0.637 5.165 4.527 0.000 0.000 0.318 82 F C -1.758 174.006 175.800 -0.061 0.000 1.174 82 F CA -1.782 56.201 58.000 -0.029 0.000 0.918 82 F CB 0.441 39.437 39.000 -0.006 0.000 1.364 82 F HN -0.462 nan 8.300 nan 0.000 0.475 83 V N 1.407 121.331 119.914 0.017 0.000 2.540 83 V HA 0.540 4.660 4.120 0.000 0.000 0.302 83 V C -0.032 176.075 176.094 0.020 0.000 1.035 83 V CA -0.848 61.383 62.300 -0.115 0.000 0.873 83 V CB 1.426 33.215 31.823 -0.056 0.000 0.992 83 V HN 1.004 nan 8.190 nan 0.000 0.428 84 S N 2.963 118.630 115.700 -0.054 0.000 2.552 84 S HA 0.008 4.478 4.470 0.000 0.000 0.289 84 S C 1.234 175.812 174.600 -0.036 0.000 1.304 84 S CA -0.067 58.169 58.200 0.061 0.000 1.063 84 S CB 0.125 63.348 63.200 0.038 0.000 0.848 84 S HN 0.955 nan 8.310 nan 0.000 0.499 85 H N 2.926 121.823 119.070 -0.288 0.000 2.553 85 H HA 0.378 4.934 4.556 0.000 0.000 0.265 85 H C -0.275 174.836 175.328 -0.361 0.000 0.964 85 H CA -0.210 55.657 56.048 -0.301 0.000 1.156 85 H CB 0.025 29.581 29.762 -0.342 0.000 1.411 85 H HN 0.285 nan 8.280 nan 0.000 0.558 86 K N 1.487 121.377 120.400 -0.850 0.000 2.182 86 K HA 0.554 4.874 4.320 0.000 0.000 0.262 86 K C -0.188 176.140 176.600 -0.454 0.000 0.957 86 K CA -0.702 55.067 56.287 -0.864 0.000 0.842 86 K CB 2.563 34.079 32.500 -1.640 0.000 1.099 86 K HN 0.245 nan 8.250 nan 0.000 0.438 87 A N 3.025 125.659 122.820 -0.310 0.000 2.477 87 A HA 0.122 4.442 4.320 0.000 0.000 0.246 87 A C 0.154 177.683 177.584 -0.092 0.000 1.078 87 A CA -0.061 51.885 52.037 -0.153 0.000 0.770 87 A CB -0.285 18.639 19.000 -0.127 0.000 1.011 87 A HN 0.858 nan 8.150 nan 0.000 0.494 88 N N 0.105 118.783 118.700 -0.036 0.000 2.671 88 N HA -0.108 4.632 4.740 0.000 0.000 0.261 88 N C -2.640 172.886 175.510 0.027 0.000 1.053 88 N CA 1.077 54.135 53.050 0.013 0.000 0.732 88 N CB -1.478 36.957 38.487 -0.086 0.000 0.887 88 N HN 0.586 nan 8.380 nan 0.000 0.546 89 P HA 0.189 nan 4.420 nan 0.000 0.271 89 P C 0.147 177.423 177.300 -0.040 0.000 1.218 89 P CA -0.096 63.026 63.100 0.035 0.000 0.780 89 P CB 1.213 32.920 31.700 0.012 0.000 0.901 90 A N 1.536 124.318 122.820 -0.063 0.000 2.498 90 A HA 0.635 4.956 4.320 0.000 0.000 0.238 90 A C 0.538 178.070 177.584 -0.086 0.000 1.225 90 A CA 0.508 52.480 52.037 -0.108 0.000 0.978 90 A CB 0.212 19.107 19.000 -0.174 0.000 1.142 90 A HN 0.716 nan 8.150 nan 0.000 0.552 91 A N -0.526 122.241 122.820 -0.087 0.000 2.605 91 A HA 0.689 5.009 4.320 0.000 0.000 0.294 91 A C -1.673 175.845 177.584 -0.110 0.000 1.062 91 A CA -0.329 51.660 52.037 -0.079 0.000 0.682 91 A CB 0.597 19.587 19.000 -0.017 0.000 1.278 91 A HN 0.283 nan 8.150 nan 0.000 0.410 92 I N 1.002 121.510 120.570 -0.102 0.000 2.447 92 I HA 0.458 4.628 4.170 0.000 0.000 0.287 92 I C -0.718 175.378 176.117 -0.035 0.000 1.023 92 I CA -0.647 60.600 61.300 -0.089 0.000 1.083 92 I CB 2.242 40.194 38.000 -0.080 0.000 1.245 92 I HN 0.484 nan 8.210 nan 0.000 0.434 93 K N 6.404 126.805 120.400 0.001 0.000 2.376 93 K HA 0.617 4.937 4.320 0.000 0.000 0.257 93 K C -0.930 175.785 176.600 0.191 0.000 0.939 93 K CA -0.310 56.028 56.287 0.085 0.000 0.809 93 K CB 1.745 34.234 32.500 -0.018 0.000 1.121 93 K HN 0.440 nan 8.250 nan 0.000 0.425 94 I N 3.531 124.189 120.570 0.146 0.000 2.342 94 I HA 0.168 4.338 4.170 0.000 0.000 0.291 94 I C 0.645 176.777 176.117 0.025 0.000 1.010 94 I CA -0.777 60.572 61.300 0.081 0.000 1.308 94 I CB 0.781 38.760 38.000 -0.036 0.000 1.400 94 I HN 0.543 nan 8.210 nan 0.000 0.488 95 H N 6.576 125.573 119.070 -0.122 0.000 2.607 95 H HA 0.073 4.629 4.556 0.000 0.000 0.367 95 H C 0.794 175.873 175.328 -0.415 0.000 1.181 95 H CA 0.351 56.152 56.048 -0.412 0.000 1.402 95 H CB 1.267 30.909 29.762 -0.199 0.000 1.474 95 H HN 0.616 nan 8.280 nan 0.000 0.596 96 K N 1.328 121.244 120.400 -0.807 0.000 2.152 96 K HA -0.162 4.158 4.320 0.000 0.000 0.206 96 K C 0.795 177.304 176.600 -0.151 0.000 1.048 96 K CA 1.905 57.725 56.287 -0.778 0.000 0.933 96 K CB -0.034 31.626 32.500 -1.400 0.000 0.721 96 K HN 0.658 nan 8.250 nan 0.000 0.447 97 D N -1.582 118.980 120.400 0.270 0.000 2.349 97 D HA 0.014 4.654 4.640 0.000 0.000 0.224 97 D C 1.098 177.403 176.300 0.008 0.000 1.029 97 D CA 0.924 54.955 54.000 0.051 0.000 0.879 97 D CB 0.297 41.060 40.800 -0.060 0.000 0.906 97 D HN 0.419 nan 8.370 nan 0.000 0.528 98 G N -0.170 108.643 108.800 0.021 0.000 2.232 98 G HA2 -0.287 3.673 3.960 0.000 0.000 0.226 98 G HA3 -0.287 3.673 3.960 0.000 0.000 0.226 98 G C 0.415 175.327 174.900 0.021 0.000 0.996 98 G CA -0.155 44.948 45.100 0.005 0.000 0.626 98 G HN 0.445 nan 8.290 nan 0.000 0.509 99 R N -0.355 120.192 120.500 0.078 0.000 2.738 99 R HA 0.522 4.862 4.340 0.000 0.000 0.268 99 R C -0.226 176.182 176.300 0.180 0.000 1.062 99 R CA -0.194 55.971 56.100 0.108 0.000 1.158 99 R CB 0.383 30.784 30.300 0.169 0.000 1.046 99 R HN 0.136 nan 8.270 nan 0.000 0.493 100 L N 2.721 123.987 121.223 0.071 0.000 2.282 100 L HA 0.329 4.669 4.340 0.000 0.000 0.288 100 L C -0.807 176.118 176.870 0.093 0.000 1.033 100 L CA 0.163 55.030 54.840 0.046 0.000 0.807 100 L CB 0.819 42.809 42.059 -0.115 0.000 1.209 100 L HN 0.357 nan 8.230 nan 0.000 0.423 101 F N 3.195 123.060 119.950 -0.140 0.000 2.404 101 F HA 0.499 5.026 4.527 0.000 0.000 0.354 101 F C 0.037 175.598 175.800 -0.400 0.000 1.122 101 F CA -0.833 57.006 58.000 -0.269 0.000 1.080 101 F CB 1.526 40.376 39.000 -0.251 0.000 1.131 101 F HN -0.001 nan 8.300 nan 0.000 0.471 102 V N 3.635 123.206 119.914 -0.573 0.000 2.357 102 V HA 0.270 4.390 4.120 0.000 0.000 0.284 102 V C -0.283 175.566 176.094 -0.408 0.000 1.018 102 V CA -0.918 61.014 62.300 -0.614 0.000 0.841 102 V CB 1.081 32.218 31.823 -1.144 0.000 0.991 102 V HN 0.805 nan 8.190 nan 0.000 0.437 103 C N 6.185 125.343 119.300 -0.237 0.000 2.527 103 C HA 0.675 5.135 4.460 0.000 0.000 0.396 103 C C -0.087 174.866 174.990 -0.061 0.000 1.289 103 C CA -0.656 58.238 59.018 -0.206 0.000 2.047 103 C CB -0.829 26.800 27.740 -0.184 0.000 2.568 103 C HN 0.879 nan 8.230 nan 0.000 0.573 104 Y N 0.091 120.313 120.300 -0.129 0.000 2.553 104 Y HA 0.666 5.216 4.550 0.000 0.000 0.347 104 Y C -0.065 175.784 175.900 -0.086 0.000 1.019 104 Y CA -1.405 56.638 58.100 -0.095 0.000 1.032 104 Y CB 0.485 38.916 38.460 -0.050 0.000 1.284 104 Y HN 0.421 nan 8.280 nan 0.000 0.466 105 L N 2.483 123.730 121.223 0.040 0.000 2.477 105 L HA 0.333 4.673 4.340 0.000 0.000 0.220 105 L C 1.607 178.417 176.870 -0.100 0.000 1.106 105 L CA 0.596 55.422 54.840 -0.023 0.000 0.851 105 L CB -0.548 41.533 42.059 0.035 0.000 0.994 105 L HN 1.210 nan 8.230 nan 0.000 0.462 106 G N 2.180 110.964 108.800 -0.026 0.000 2.591 106 G HA2 -0.438 3.522 3.960 0.000 0.000 0.298 106 G HA3 -0.438 3.522 3.960 0.000 0.000 0.298 106 G C 0.409 175.103 174.900 -0.344 0.000 1.195 106 G CA 0.558 45.619 45.100 -0.066 0.000 0.989 106 G HN 0.524 nan 8.290 nan 0.000 0.551 107 D N 0.337 120.625 120.400 -0.187 0.000 2.319 107 D HA 0.310 4.950 4.640 0.000 0.000 0.230 107 D C 1.244 177.547 176.300 0.005 0.000 1.094 107 D CA 0.591 54.507 54.000 -0.139 0.000 0.856 107 D CB -0.360 40.443 40.800 0.004 0.000 0.915 107 D HN 0.790 nan 8.370 nan 0.000 0.517 108 F N -0.651 119.385 119.950 0.144 0.000 2.825 108 F HA -0.299 4.228 4.527 0.000 0.000 0.358 108 F C 1.487 177.372 175.800 0.141 0.000 0.639 108 F CA 0.945 59.049 58.000 0.173 0.000 1.153 108 F CB -1.765 37.341 39.000 0.175 0.000 1.610 108 F HN 0.171 nan 8.300 nan 0.000 0.305 109 K N -0.860 119.675 120.400 0.225 0.000 2.325 109 K HA 0.330 4.650 4.320 0.000 0.000 0.203 109 K C 1.588 178.254 176.600 0.111 0.000 1.128 109 K CA 1.124 57.507 56.287 0.160 0.000 0.931 109 K CB 0.534 33.109 32.500 0.125 0.000 1.125 109 K HN 0.249 nan 8.250 nan 0.000 0.487 110 S N -0.782 114.964 115.700 0.077 0.000 2.551 110 S HA -0.060 4.411 4.470 0.000 0.000 0.236 110 S C 0.857 175.466 174.600 0.016 0.000 0.915 110 S CA -0.065 58.158 58.200 0.039 0.000 1.525 110 S CB -0.108 63.098 63.200 0.009 0.000 1.256 110 S HN 0.154 nan 8.310 nan 0.000 0.641 111 T N 0.445 115.015 114.554 0.027 0.000 3.366 111 T HA 0.534 4.884 4.350 0.000 0.000 0.249 111 T C 0.866 175.606 174.700 0.066 0.000 1.028 111 T CA 0.265 62.386 62.100 0.035 0.000 0.938 111 T CB -0.189 68.699 68.868 0.034 0.000 1.046 111 T HN 0.578 nan 8.240 nan 0.000 0.587 112 G N -0.678 108.114 108.800 -0.013 0.000 2.547 112 G HA2 0.698 4.658 3.960 0.000 0.000 0.291 112 G HA3 0.698 4.658 3.960 0.000 0.000 0.291 112 G C 0.021 174.637 174.900 -0.472 0.000 1.211 112 G CA -0.302 44.678 45.100 -0.199 0.000 0.950 112 G HN 0.740 nan 8.290 nan 0.000 0.504 113 G N -1.597 106.488 108.800 -1.191 0.000 2.393 113 G HA2 0.467 4.427 3.960 0.000 0.000 0.264 113 G HA3 0.467 4.427 3.960 0.000 0.000 0.264 113 G C -1.751 172.526 174.900 -1.040 0.000 1.221 113 G CA -0.698 43.856 45.100 -0.909 0.000 0.912 113 G HN 0.793 nan 8.290 nan 0.000 0.483 114 I N 0.786 121.079 120.570 -0.463 0.000 2.644 114 I HA 0.502 4.672 4.170 0.000 0.000 0.291 114 I C -1.057 175.079 176.117 0.031 0.000 1.180 114 I CA -0.694 60.461 61.300 -0.242 0.000 1.040 114 I CB 2.203 39.999 38.000 -0.340 0.000 1.255 114 I HN 0.636 nan 8.210 nan 0.000 0.422 115 F N 4.412 124.369 119.950 0.012 0.000 2.598 115 F HA 0.999 5.526 4.527 0.000 0.000 0.327 115 F C -0.540 175.096 175.800 -0.273 0.000 1.057 115 F CA -0.843 57.111 58.000 -0.077 0.000 0.957 115 F CB 1.492 40.530 39.000 0.062 0.000 1.278 115 F HN 0.409 nan 8.300 nan 0.000 0.484 116 A N 1.286 123.989 122.820 -0.195 0.000 2.384 116 A HA 1.030 5.350 4.320 0.000 0.000 0.312 116 A C -1.039 176.514 177.584 -0.053 0.000 1.113 116 A CA -0.287 51.458 52.037 -0.485 0.000 0.779 116 A CB 1.242 19.607 19.000 -1.059 0.000 1.307 116 A HN 2.031 nan 8.150 nan 0.000 0.436 117 A N -0.222 122.552 122.820 -0.076 0.000 2.540 117 A HA 0.801 5.121 4.320 0.000 0.000 0.291 117 A C -0.059 177.460 177.584 -0.108 0.000 1.083 117 A CA 0.138 52.139 52.037 -0.060 0.000 0.650 117 A CB 0.112 19.112 19.000 0.001 0.000 1.292 117 A HN 2.051 nan 8.150 nan 0.000 0.435 118 T N -1.576 112.875 114.554 -0.170 0.000 2.849 118 T HA 0.415 4.765 4.350 0.000 0.000 0.284 118 T C 0.935 175.536 174.700 -0.164 0.000 1.004 118 T CA 0.446 62.464 62.100 -0.137 0.000 1.021 118 T CB 0.865 69.659 68.868 -0.123 0.000 1.013 118 T HN 0.986 nan 8.240 nan 0.000 0.527 119 E N 0.660 120.820 120.200 -0.067 0.000 2.455 119 E HA -0.185 4.165 4.350 0.000 0.000 0.202 119 E C 0.992 177.682 176.600 0.150 0.000 1.045 119 E CA 0.856 57.291 56.400 0.058 0.000 0.872 119 E CB -0.264 29.555 29.700 0.197 0.000 0.792 119 E HN 0.544 nan 8.360 nan 0.000 0.542 120 N N 0.155 118.807 118.700 -0.080 0.000 2.254 120 N HA 0.074 4.814 4.740 0.000 0.000 0.190 120 N C 0.869 176.090 175.510 -0.482 0.000 1.107 120 N CA 0.845 53.832 53.050 -0.105 0.000 0.869 120 N CB 1.384 39.834 38.487 -0.063 0.000 0.983 120 N HN 0.417 nan 8.380 nan 0.000 0.487 121 G N 0.989 109.154 108.800 -1.059 0.000 2.131 121 G HA2 -0.181 3.779 3.960 0.000 0.000 0.223 121 G HA3 -0.181 3.779 3.960 0.000 0.000 0.223 121 G C -0.459 174.070 174.900 -0.619 0.000 0.990 121 G CA -0.198 44.020 45.100 -1.470 0.000 0.671 121 G HN 0.229 nan 8.290 nan 0.000 0.521 122 D N 0.346 120.503 120.400 -0.405 0.000 2.437 122 D HA 0.414 5.054 4.640 0.000 0.000 0.259 122 D C 0.903 177.078 176.300 -0.208 0.000 1.118 122 D CA -0.370 53.478 54.000 -0.253 0.000 1.017 122 D CB 0.301 40.997 40.800 -0.174 0.000 1.120 122 D HN 0.078 nan 8.370 nan 0.000 0.541 123 N N 0.230 118.834 118.700 -0.159 0.000 2.725 123 N HA -0.189 4.551 4.740 0.000 0.000 0.251 123 N C -0.401 175.035 175.510 -0.124 0.000 1.031 123 N CA 0.355 53.331 53.050 -0.123 0.000 0.720 123 N CB -1.438 36.992 38.487 -0.094 0.000 0.930 123 N HN 0.418 nan 8.380 nan 0.000 0.543 124 L N 0.593 121.715 121.223 -0.168 0.000 2.559 124 L HA -0.063 4.277 4.340 0.000 0.000 0.274 124 L C 0.968 177.789 176.870 -0.081 0.000 1.205 124 L CA 0.950 55.699 54.840 -0.153 0.000 0.907 124 L CB 0.137 41.977 42.059 -0.364 0.000 1.153 124 L HN 0.134 nan 8.230 nan 0.000 0.490 125 Q N 2.618 122.411 119.800 -0.012 0.000 2.375 125 Q HA 0.354 4.694 4.340 0.000 0.000 0.271 125 Q C -1.370 174.652 176.000 0.037 0.000 1.074 125 Q CA -0.919 54.875 55.803 -0.014 0.000 0.808 125 Q CB 2.813 31.517 28.738 -0.057 0.000 1.327 125 Q HN 0.436 nan 8.270 nan 0.000 0.441 126 D N 2.737 123.161 120.400 0.042 0.000 2.347 126 D HA 0.147 4.787 4.640 0.000 0.000 0.235 126 D C 0.607 176.919 176.300 0.020 0.000 1.149 126 D CA -0.034 54.009 54.000 0.071 0.000 0.850 126 D CB 1.270 42.113 40.800 0.072 0.000 1.061 126 D HN 0.424 nan 8.370 nan 0.000 0.487 127 I N 1.672 122.215 120.570 -0.045 0.000 2.385 127 I HA 0.031 4.201 4.170 0.000 0.000 0.244 127 I C 0.993 177.100 176.117 -0.016 0.000 1.089 127 I CA 0.758 61.996 61.300 -0.102 0.000 1.410 127 I CB 0.025 37.842 38.000 -0.305 0.000 1.117 127 I HN 0.271 nan 8.210 nan 0.000 0.429 128 I N 2.049 122.589 120.570 -0.049 0.000 2.410 128 I HA 0.232 4.402 4.170 0.000 0.000 0.286 128 I C 0.347 176.450 176.117 -0.023 0.000 1.009 128 I CA -0.761 60.507 61.300 -0.053 0.000 1.111 128 I CB 1.343 39.209 38.000 -0.224 0.000 1.262 128 I HN 0.084 nan 8.210 nan 0.000 0.443 129 E N 4.402 124.617 120.200 0.025 0.000 2.418 129 E HA -0.040 4.310 4.350 0.000 0.000 0.261 129 E C 0.466 177.081 176.600 0.024 0.000 1.070 129 E CA 0.182 56.607 56.400 0.041 0.000 0.931 129 E CB 1.392 31.112 29.700 0.033 0.000 0.954 129 E HN 0.541 nan 8.360 nan 0.000 0.439 130 D N 1.726 122.167 120.400 0.069 0.000 2.369 130 D HA -0.089 4.551 4.640 0.000 0.000 0.231 130 D C 1.802 178.117 176.300 0.024 0.000 0.967 130 D CA 0.600 54.641 54.000 0.068 0.000 0.905 130 D CB -0.305 40.641 40.800 0.244 0.000 1.044 130 D HN 0.289 nan 8.370 nan 0.000 0.487 131 L N 1.122 122.358 121.223 0.022 0.000 2.341 131 L HA 0.065 4.405 4.340 0.000 0.000 0.214 131 L C 2.169 179.025 176.870 -0.025 0.000 1.115 131 L CA 1.044 55.883 54.840 -0.001 0.000 0.820 131 L CB -0.286 41.775 42.059 0.004 0.000 0.944 131 L HN 0.113 nan 8.230 nan 0.000 0.452 132 S N -1.782 113.901 115.700 -0.028 0.000 2.593 132 S HA 0.015 4.485 4.470 0.000 0.000 0.217 132 S C 0.910 175.451 174.600 -0.098 0.000 0.966 132 S CA -0.019 58.154 58.200 -0.046 0.000 0.914 132 S CB -0.507 62.679 63.200 -0.024 0.000 0.776 132 S HN 0.435 nan 8.310 nan 0.000 0.523 133 T N -2.371 112.101 114.554 -0.136 0.000 2.912 133 T HA 0.805 5.155 4.350 0.000 0.000 0.288 133 T C 0.745 175.246 174.700 -0.332 0.000 1.030 133 T CA -0.366 61.545 62.100 -0.315 0.000 1.020 133 T CB 1.724 70.396 68.868 -0.327 0.000 1.056 133 T HN 0.097 nan 8.240 nan 0.000 0.480 134 A N 0.947 123.463 122.820 -0.507 0.000 2.208 134 A HA 0.280 4.600 4.320 0.000 0.000 0.209 134 A C 0.374 177.850 177.584 -0.180 0.000 1.161 134 A CA -0.188 51.675 52.037 -0.290 0.000 0.782 134 A CB -0.936 17.919 19.000 -0.241 0.000 0.816 134 A HN 0.842 nan 8.150 nan 0.000 0.477 135 Y N -1.701 118.577 120.300 -0.038 0.000 2.457 135 Y HA 0.282 4.833 4.550 0.000 0.000 0.341 135 Y C 0.442 176.325 175.900 -0.028 0.000 1.240 135 Y CA -0.604 57.486 58.100 -0.017 0.000 1.437 135 Y CB 0.348 38.774 38.460 -0.057 0.000 1.328 135 Y HN 0.064 nan 8.280 nan 0.000 0.588 136 C N 4.465 123.899 119.300 0.224 0.000 2.654 136 C HA 0.429 4.889 4.460 0.000 0.000 0.315 136 C C -0.213 174.878 174.990 0.168 0.000 1.054 136 C CA -1.099 58.008 59.018 0.149 0.000 1.419 136 C CB -1.135 26.756 27.740 0.251 0.000 1.889 136 C HN 0.612 nan 8.230 nan 0.000 0.447 137 I N 3.608 124.163 120.570 -0.025 0.000 2.342 137 I HA 0.210 4.381 4.170 0.000 0.000 0.291 137 I C 1.129 177.212 176.117 -0.057 0.000 1.010 137 I CA 0.143 61.419 61.300 -0.040 0.000 1.308 137 I CB 0.823 38.630 38.000 -0.322 0.000 1.400 137 I HN 0.670 nan 8.210 nan 0.000 0.488 138 N N 3.462 122.167 118.700 0.008 0.000 2.439 138 N HA 0.015 4.756 4.740 0.000 0.000 0.176 138 N C 0.026 175.500 175.510 -0.060 0.000 1.029 138 N CA 0.801 53.770 53.050 -0.135 0.000 0.886 138 N CB 0.730 39.055 38.487 -0.270 0.000 1.057 138 N HN 0.669 nan 8.380 nan 0.000 0.437 139 D N -0.688 119.733 120.400 0.035 0.000 2.677 139 D HA 0.382 5.022 4.640 0.000 0.000 0.298 139 D C -0.979 175.382 176.300 0.102 0.000 1.250 139 D CA -0.303 53.730 54.000 0.055 0.000 0.888 139 D CB 2.036 42.888 40.800 0.087 0.000 1.397 139 D HN 0.146 nan 8.370 nan 0.000 0.461 140 M N -0.921 118.720 119.600 0.068 0.000 2.833 140 M HA 0.640 5.120 4.480 0.000 0.000 0.270 140 M C -1.976 174.346 176.300 0.036 0.000 1.209 140 M CA -0.940 54.407 55.300 0.078 0.000 0.826 140 M CB 2.388 34.913 32.600 -0.124 0.000 1.657 140 M HN 0.087 nan 8.290 nan 0.000 0.492 141 V N 1.850 121.812 119.914 0.081 0.000 2.697 141 V HA 0.578 4.698 4.120 0.000 0.000 0.300 141 V C -1.795 174.388 176.094 0.148 0.000 1.115 141 V CA -0.377 61.998 62.300 0.124 0.000 0.912 141 V CB 2.063 34.022 31.823 0.225 0.000 1.024 141 V HN 0.777 nan 8.190 nan 0.000 0.431 142 F N 5.226 125.237 119.950 0.103 0.000 2.443 142 F HA 0.444 4.971 4.527 0.000 0.000 0.353 142 F C 0.837 176.631 175.800 -0.009 0.000 1.101 142 F CA -0.047 57.911 58.000 -0.071 0.000 1.226 142 F CB 0.803 39.539 39.000 -0.439 0.000 1.140 142 F HN 0.767 nan 8.300 nan 0.000 0.557 143 D N -0.370 120.145 120.400 0.192 0.000 2.466 143 D HA 0.150 4.791 4.640 0.000 0.000 0.262 143 D C 0.965 177.278 176.300 0.021 0.000 1.177 143 D CA -0.386 53.734 54.000 0.199 0.000 1.035 143 D CB 0.255 41.224 40.800 0.283 0.000 1.105 143 D HN 0.366 nan 8.370 nan 0.000 0.551 144 S N -1.184 114.598 115.700 0.137 0.000 2.507 144 S HA -0.117 4.353 4.470 0.000 0.000 0.235 144 S C 1.136 175.835 174.600 0.164 0.000 0.988 144 S CA 0.453 58.774 58.200 0.201 0.000 0.944 144 S CB -0.455 62.866 63.200 0.201 0.000 0.762 144 S HN 0.491 nan 8.310 nan 0.000 0.526 145 K N 0.489 120.925 120.400 0.061 0.000 2.404 145 K HA 0.303 4.623 4.320 0.000 0.000 0.194 145 K C 1.266 177.861 176.600 -0.009 0.000 1.023 145 K CA 0.382 56.710 56.287 0.068 0.000 1.094 145 K CB 0.078 32.625 32.500 0.078 0.000 0.841 145 K HN 0.515 nan 8.250 nan 0.000 0.523 146 G N 0.944 109.543 108.800 -0.334 0.000 2.175 146 G HA2 -0.222 3.738 3.960 0.000 0.000 0.244 146 G HA3 -0.222 3.738 3.960 0.000 0.000 0.244 146 G C 0.403 175.303 174.900 0.000 0.000 0.982 146 G CA -0.221 44.593 45.100 -0.478 0.000 0.641 146 G HN 0.487 nan 8.290 nan 0.000 0.527 147 G N -0.321 108.506 108.800 0.045 0.000 2.557 147 G HA2 0.892 4.853 3.960 0.000 0.000 0.292 147 G HA3 0.892 4.853 3.960 0.000 0.000 0.292 147 G C -0.320 174.668 174.900 0.146 0.000 1.237 147 G CA -0.237 44.885 45.100 0.037 0.000 0.978 147 G HN 1.470 nan 8.290 nan 0.000 0.498 148 F N -2.979 116.755 119.950 -0.361 0.000 2.693 148 F HA 0.652 5.179 4.527 0.000 0.000 0.309 148 F C -2.061 173.532 175.800 -0.345 0.000 1.129 148 F CA -2.115 55.710 58.000 -0.291 0.000 0.948 148 F CB 1.147 39.836 39.000 -0.518 0.000 1.315 148 F HN 0.414 nan 8.300 nan 0.000 0.447 149 Y N 2.341 122.789 120.300 0.246 0.000 2.377 149 Y HA 0.666 5.216 4.550 0.000 0.000 0.339 149 Y C -0.430 175.622 175.900 0.253 0.000 1.011 149 Y CA -1.056 57.137 58.100 0.155 0.000 1.093 149 Y CB 1.725 40.258 38.460 0.122 0.000 1.201 149 Y HN 0.676 nan 8.280 nan 0.000 0.455 150 F N -0.730 119.355 119.950 0.225 0.000 2.603 150 F HA 0.844 5.371 4.527 0.000 0.000 0.317 150 F C -0.635 175.246 175.800 0.135 0.000 1.066 150 F CA -1.235 56.861 58.000 0.161 0.000 0.941 150 F CB 1.446 40.523 39.000 0.128 0.000 1.291 150 F HN 0.368 nan 8.300 nan 0.000 0.472 151 T N -0.411 114.377 114.554 0.389 0.000 2.767 151 T HA 0.284 4.634 4.350 0.000 0.000 0.284 151 T C -1.000 173.948 174.700 0.412 0.000 0.973 151 T CA -0.656 61.612 62.100 0.280 0.000 0.996 151 T CB 1.221 70.218 68.868 0.216 0.000 0.927 151 T HN 0.689 nan 8.240 nan 0.000 0.456 152 D N 2.387 123.012 120.400 0.375 0.000 2.365 152 D HA 0.153 4.793 4.640 0.000 0.000 0.237 152 D C -0.995 175.514 176.300 0.348 0.000 1.190 152 D CA -1.031 53.220 54.000 0.418 0.000 0.867 152 D CB 0.148 41.246 40.800 0.497 0.000 1.050 152 D HN 0.533 nan 8.370 nan 0.000 0.491 153 F N 5.333 125.390 119.950 0.177 0.000 2.626 153 F HA 0.279 4.806 4.527 0.000 0.000 0.353 153 F C 0.079 175.969 175.800 0.151 0.000 1.230 153 F CA -0.243 57.841 58.000 0.141 0.000 1.298 153 F CB -0.269 38.811 39.000 0.133 0.000 1.670 153 F HN 0.150 nan 8.300 nan 0.000 0.633 154 R N 1.517 122.032 120.500 0.026 0.000 2.808 154 R HA 0.712 5.052 4.340 0.000 0.000 0.272 154 R C 0.139 176.402 176.300 -0.062 0.000 0.995 154 R CA -0.604 55.504 56.100 0.013 0.000 0.917 154 R CB 1.836 32.199 30.300 0.105 0.000 1.217 154 R HN 0.597 nan 8.270 nan 0.000 0.471 155 G N 0.626 109.402 108.800 -0.040 0.000 2.508 155 G HA2 -0.224 3.736 3.960 0.000 0.000 0.220 155 G HA3 -0.224 3.736 3.960 0.000 0.000 0.220 155 G C -1.337 173.548 174.900 -0.024 0.000 1.287 155 G CA 0.056 45.088 45.100 -0.113 0.000 0.916 155 G HN 0.796 nan 8.290 nan 0.000 0.574 156 Y N -3.806 116.473 120.300 -0.035 0.000 2.871 156 Y HA 0.612 5.163 4.550 0.000 0.000 0.331 156 Y C 1.655 177.554 175.900 -0.001 0.000 1.378 156 Y CA 0.429 58.512 58.100 -0.029 0.000 1.079 156 Y CB 0.135 38.588 38.460 -0.012 0.000 1.441 156 Y HN 1.739 nan 8.280 nan 0.000 0.446 157 S N 0.230 116.112 115.700 0.302 0.000 2.412 157 S HA -0.340 4.130 4.470 0.000 0.000 0.246 157 S C 1.394 176.068 174.600 0.122 0.000 1.073 157 S CA 2.741 61.057 58.200 0.194 0.000 1.186 157 S CB -1.807 61.513 63.200 0.200 0.000 1.084 157 S HN 1.337 nan 8.310 nan 0.000 0.434 158 T N -1.901 112.754 114.554 0.169 0.000 3.186 158 T HA 0.362 4.712 4.350 0.000 0.000 0.257 158 T C 0.110 174.745 174.700 -0.109 0.000 1.029 158 T CA 0.019 62.156 62.100 0.061 0.000 0.916 158 T CB -0.581 68.366 68.868 0.131 0.000 1.041 158 T HN 0.464 nan 8.240 nan 0.000 0.562 159 N N 2.366 120.838 118.700 -0.380 0.000 2.750 159 N HA 0.307 5.047 4.740 0.000 0.000 0.253 159 N C -3.075 172.222 175.510 -0.356 0.000 1.408 159 N CA -1.949 50.795 53.050 -0.510 0.000 0.780 159 N CB 1.456 39.267 38.487 -1.126 0.000 1.191 159 N HN 0.029 nan 8.380 nan 0.000 0.511 160 P HA 0.103 nan 4.420 nan 0.000 0.249 160 P C 0.408 177.668 177.300 -0.068 0.000 1.737 160 P CA -0.041 63.001 63.100 -0.097 0.000 1.128 160 P CB 0.159 31.831 31.700 -0.046 0.000 1.942 161 L N 0.546 121.725 121.223 -0.074 0.000 2.418 161 L HA 0.138 4.478 4.340 0.000 0.000 0.218 161 L C 1.704 178.607 176.870 0.054 0.000 1.125 161 L CA 0.315 55.148 54.840 -0.012 0.000 0.835 161 L CB -0.392 41.656 42.059 -0.018 0.000 0.953 161 L HN 0.273 nan 8.230 nan 0.000 0.454 162 G N -0.632 108.188 108.800 0.035 0.000 2.588 162 G HA2 0.543 4.503 3.960 0.000 0.000 0.281 162 G HA3 0.543 4.503 3.960 0.000 0.000 0.281 162 G C -0.156 174.783 174.900 0.066 0.000 1.236 162 G CA 0.395 45.547 45.100 0.088 0.000 0.969 162 G HN 0.263 nan 8.290 nan 0.000 0.504 163 G N -2.786 106.058 108.800 0.073 0.000 2.321 163 G HA2 0.496 4.456 3.960 0.000 0.000 0.296 163 G HA3 0.496 4.456 3.960 0.000 0.000 0.296 163 G C -1.996 172.797 174.900 -0.178 0.000 1.287 163 G CA -0.178 44.854 45.100 -0.113 0.000 0.846 163 G HN 1.108 nan 8.290 nan 0.000 0.508 164 V N 0.297 119.925 119.914 -0.476 0.000 2.656 164 V HA 0.758 4.878 4.120 0.000 0.000 0.307 164 V C -1.262 174.346 176.094 -0.810 0.000 1.051 164 V CA -0.627 61.414 62.300 -0.433 0.000 0.893 164 V CB 1.410 33.088 31.823 -0.242 0.000 0.999 164 V HN 0.672 nan 8.190 nan 0.000 0.426 165 Y N 2.639 122.556 120.300 -0.638 0.000 2.570 165 Y HA 0.627 5.177 4.550 0.000 0.000 0.345 165 Y C -0.815 174.783 175.900 -0.502 0.000 1.014 165 Y CA -1.067 56.645 58.100 -0.646 0.000 1.063 165 Y CB 1.849 39.679 38.460 -1.051 0.000 1.272 165 Y HN 0.619 nan 8.280 nan 0.000 0.477 166 Y N 1.210 121.325 120.300 -0.308 0.000 2.341 166 Y HA 0.710 5.260 4.550 0.000 0.000 0.338 166 Y C -1.345 174.310 175.900 -0.409 0.000 0.965 166 Y CA -1.349 56.465 58.100 -0.478 0.000 1.108 166 Y CB 1.160 39.325 38.460 -0.492 0.000 1.180 166 Y HN 0.388 nan 8.280 nan 0.000 0.458 167 V N 6.419 125.525 119.914 -1.346 0.000 2.398 167 V HA 0.321 4.442 4.120 0.000 0.000 0.286 167 V C -0.101 175.283 176.094 -1.182 0.000 1.026 167 V CA -0.786 60.875 62.300 -1.065 0.000 0.868 167 V CB 1.183 32.235 31.823 -1.286 0.000 0.982 167 V HN 0.932 nan 8.190 nan 0.000 0.443 168 S N 5.146 120.489 115.700 -0.595 0.000 2.576 168 S HA 0.167 4.637 4.470 0.000 0.000 0.272 168 S C -1.709 172.774 174.600 -0.195 0.000 1.352 168 S CA -0.677 57.331 58.200 -0.320 0.000 1.021 168 S CB 0.504 63.649 63.200 -0.091 0.000 0.887 168 S HN 0.558 nan 8.310 nan 0.000 0.542 169 P HA -0.155 nan 4.420 nan 0.000 0.217 169 P C 0.725 177.706 177.300 -0.531 0.000 1.148 169 P CA 1.639 64.622 63.100 -0.195 0.000 0.834 169 P CB -0.181 31.468 31.700 -0.085 0.000 0.783 170 D N -2.300 117.905 120.400 -0.324 0.000 2.336 170 D HA -0.095 4.546 4.640 0.000 0.000 0.229 170 D C 0.178 176.371 176.300 -0.179 0.000 1.061 170 D CA -0.221 53.590 54.000 -0.315 0.000 0.875 170 D CB -1.117 39.615 40.800 -0.114 0.000 0.904 170 D HN 0.090 nan 8.370 nan 0.000 0.525 171 F N -0.325 119.667 119.950 0.069 0.000 3.069 171 F HA -0.253 4.275 4.527 0.000 0.000 0.285 171 F C 1.180 177.001 175.800 0.035 0.000 0.827 171 F CA 0.159 58.204 58.000 0.075 0.000 1.108 171 F CB -1.759 37.366 39.000 0.209 0.000 1.252 171 F HN 0.181 nan 8.300 nan 0.000 0.483 172 R N -0.998 119.585 120.500 0.139 0.000 2.282 172 R HA 0.264 4.604 4.340 0.000 0.000 0.195 172 R C 0.556 176.891 176.300 0.058 0.000 0.909 172 R CA 0.583 56.739 56.100 0.094 0.000 1.039 172 R CB 0.170 30.507 30.300 0.062 0.000 1.015 172 R HN 0.208 nan 8.270 nan 0.000 0.513 173 T N 1.121 115.690 114.554 0.026 0.000 2.807 173 T HA 0.498 4.848 4.350 0.000 0.000 0.279 173 T C -0.609 174.078 174.700 -0.021 0.000 0.993 173 T CA -0.402 61.706 62.100 0.013 0.000 0.970 173 T CB 2.755 71.630 68.868 0.012 0.000 0.950 173 T HN -0.291 nan 8.240 nan 0.000 0.441 174 V N 3.594 123.522 119.914 0.024 0.000 2.444 174 V HA 0.542 4.663 4.120 0.000 0.000 0.294 174 V C -0.056 176.089 176.094 0.086 0.000 1.022 174 V CA -0.709 61.610 62.300 0.031 0.000 0.850 174 V CB 1.855 33.740 31.823 0.105 0.000 0.992 174 V HN 0.985 nan 8.190 nan 0.000 0.426 175 T N 7.105 121.710 114.554 0.084 0.000 2.812 175 T HA 0.463 4.814 4.350 0.000 0.000 0.282 175 T C -2.795 171.970 174.700 0.108 0.000 0.990 175 T CA -1.433 60.733 62.100 0.111 0.000 0.960 175 T CB 2.037 70.966 68.868 0.100 0.000 0.948 175 T HN 0.350 nan 8.240 nan 0.000 0.438 176 P HA 0.249 nan 4.420 nan 0.000 0.271 176 P C 0.342 177.523 177.300 -0.198 0.000 1.220 176 P CA -0.387 62.621 63.100 -0.152 0.000 0.768 176 P CB 0.611 32.281 31.700 -0.050 0.000 0.848 177 I N 3.060 123.440 120.570 -0.317 0.000 2.685 177 I HA 0.255 4.425 4.170 0.000 0.000 0.251 177 I C 1.123 177.112 176.117 -0.215 0.000 1.102 177 I CA 0.801 61.988 61.300 -0.188 0.000 1.442 177 I CB -0.242 37.686 38.000 -0.119 0.000 1.194 177 I HN 0.314 nan 8.210 nan 0.000 0.448 178 I N -0.078 120.313 120.570 -0.298 0.000 2.752 178 I HA 0.271 4.441 4.170 0.000 0.000 0.295 178 I C -1.187 174.759 176.117 -0.286 0.000 1.219 178 I CA -0.348 60.809 61.300 -0.237 0.000 1.030 178 I CB 2.341 40.224 38.000 -0.195 0.000 1.259 178 I HN 0.104 nan 8.210 nan 0.000 0.423 179 Q N 3.800 123.486 119.800 -0.190 0.000 3.017 179 Q HA 0.516 4.857 4.340 0.000 0.000 0.299 179 Q C -0.573 175.377 176.000 -0.083 0.000 1.046 179 Q CA -0.988 54.729 55.803 -0.145 0.000 0.821 179 Q CB 1.282 29.965 28.738 -0.091 0.000 1.481 179 Q HN 0.687 nan 8.270 nan 0.000 0.494 180 N N 0.320 118.994 118.700 -0.043 0.000 2.727 180 N HA -0.176 4.564 4.740 0.000 0.000 0.251 180 N C -1.430 174.062 175.510 -0.029 0.000 1.040 180 N CA 0.774 53.809 53.050 -0.026 0.000 0.712 180 N CB -1.032 37.447 38.487 -0.013 0.000 0.912 180 N HN 0.415 nan 8.380 nan 0.000 0.545 181 I N 0.565 121.105 120.570 -0.050 0.000 2.406 181 I HA 0.115 4.285 4.170 0.000 0.000 0.290 181 I C 0.430 176.525 176.117 -0.037 0.000 0.999 181 I CA -0.539 60.724 61.300 -0.062 0.000 1.124 181 I CB 1.802 39.705 38.000 -0.161 0.000 1.289 181 I HN -0.081 nan 8.210 nan 0.000 0.441 182 S N 5.245 120.939 115.700 -0.010 0.000 3.517 182 S HA 0.188 4.658 4.470 0.000 0.000 0.284 182 S C -0.126 174.444 174.600 -0.049 0.000 1.260 182 S CA -0.323 57.861 58.200 -0.028 0.000 0.975 182 S CB -0.431 62.776 63.200 0.012 0.000 1.540 182 S HN 0.503 nan 8.310 nan 0.000 0.506 183 V N 0.554 120.412 119.914 -0.093 0.000 4.700 183 V HA -0.208 3.912 4.120 0.000 0.000 0.388 183 V C 0.614 176.678 176.094 -0.051 0.000 0.654 183 V CA 0.222 62.407 62.300 -0.191 0.000 1.587 183 V CB -2.470 29.122 31.823 -0.385 0.000 1.932 183 V HN 0.890 nan 8.190 nan 0.000 0.480 184 A N 3.041 125.887 122.820 0.043 0.000 2.440 184 A HA 0.679 4.999 4.320 0.000 0.000 0.251 184 A C 0.859 178.603 177.584 0.267 0.000 1.089 184 A CA 0.832 52.926 52.037 0.095 0.000 0.779 184 A CB 0.703 19.738 19.000 0.058 0.000 1.022 184 A HN 0.847 nan 8.150 nan 0.000 0.492 185 N N 1.664 120.502 118.700 0.230 0.000 3.420 185 N HA 0.145 4.885 4.740 0.000 0.000 0.211 185 N C 0.869 176.457 175.510 0.131 0.000 1.201 185 N CA 0.868 54.079 53.050 0.270 0.000 1.134 185 N CB -0.050 38.604 38.487 0.279 0.000 1.366 185 N HN 0.737 nan 8.380 nan 0.000 0.606 186 G N 1.173 110.024 108.800 0.086 0.000 2.503 186 G HA2 0.515 4.476 3.960 0.000 0.000 0.257 186 G HA3 0.515 4.476 3.960 0.000 0.000 0.257 186 G C -0.653 174.303 174.900 0.092 0.000 1.214 186 G CA -0.165 44.966 45.100 0.053 0.000 0.839 186 G HN 0.416 nan 8.290 nan 0.000 0.559 187 I N 0.081 120.712 120.570 0.101 0.000 2.787 187 I HA 0.649 4.819 4.170 0.000 0.000 0.294 187 I C -0.852 175.357 176.117 0.154 0.000 1.365 187 I CA -0.703 60.673 61.300 0.127 0.000 1.029 187 I CB 2.027 40.101 38.000 0.123 0.000 1.313 187 I HN 0.865 nan 8.210 nan 0.000 0.431 188 A N 6.925 129.856 122.820 0.185 0.000 2.589 188 A HA 0.735 5.055 4.320 0.000 0.000 0.296 188 A C -2.188 175.524 177.584 0.214 0.000 1.062 188 A CA -0.501 51.667 52.037 0.218 0.000 0.686 188 A CB 1.587 20.728 19.000 0.235 0.000 1.282 188 A HN 0.622 nan 8.150 nan 0.000 0.404 189 L N 1.917 123.245 121.223 0.176 0.000 2.325 189 L HA 0.537 4.878 4.340 0.000 0.000 0.278 189 L C 1.133 178.083 176.870 0.134 0.000 1.023 189 L CA -0.606 54.291 54.840 0.095 0.000 0.811 189 L CB 2.085 44.193 42.059 0.082 0.000 1.249 189 L HN 0.981 nan 8.230 nan 0.000 0.431 190 S N -0.601 115.161 115.700 0.105 0.000 2.596 190 S HA 0.012 4.482 4.470 0.000 0.000 0.260 190 S C 1.318 175.893 174.600 -0.042 0.000 1.336 190 S CA -0.006 58.256 58.200 0.104 0.000 0.993 190 S CB 0.919 64.177 63.200 0.097 0.000 0.923 190 S HN 0.818 nan 8.310 nan 0.000 0.567 191 T N -1.532 112.950 114.554 -0.121 0.000 2.833 191 T HA -0.178 4.172 4.350 0.000 0.000 0.269 191 T C 1.021 175.709 174.700 -0.020 0.000 1.054 191 T CA 1.471 63.438 62.100 -0.222 0.000 1.135 191 T CB -0.976 67.809 68.868 -0.138 0.000 0.869 191 T HN 0.825 nan 8.240 nan 0.000 0.466 192 D N 0.843 121.246 120.400 0.006 0.000 2.340 192 D HA 0.049 4.690 4.640 0.000 0.000 0.220 192 D C 0.793 177.108 176.300 0.026 0.000 1.039 192 D CA 0.161 54.177 54.000 0.028 0.000 0.866 192 D CB -0.624 40.186 40.800 0.016 0.000 0.913 192 D HN 0.644 nan 8.370 nan 0.000 0.523 193 E N -1.010 119.200 120.200 0.017 0.000 3.286 193 E HA -0.250 4.100 4.350 0.000 0.000 0.292 193 E C 0.557 177.129 176.600 -0.046 0.000 0.928 193 E CA 0.772 57.178 56.400 0.010 0.000 0.982 193 E CB -0.990 28.751 29.700 0.069 0.000 1.500 193 E HN 0.371 nan 8.360 nan 0.000 0.441 194 K N 0.129 120.491 120.400 -0.063 0.000 2.374 194 K HA 0.165 4.485 4.320 0.000 0.000 0.196 194 K C -0.135 176.368 176.600 -0.162 0.000 1.023 194 K CA 0.280 56.509 56.287 -0.096 0.000 1.103 194 K CB 1.172 33.630 32.500 -0.069 0.000 0.848 194 K HN -0.107 nan 8.250 nan 0.000 0.528 195 V N 1.967 121.764 119.914 -0.195 0.000 2.577 195 V HA 0.283 4.403 4.120 0.000 0.000 0.303 195 V C -1.196 174.662 176.094 -0.393 0.000 1.042 195 V CA -1.032 61.066 62.300 -0.336 0.000 0.872 195 V CB 1.958 33.554 31.823 -0.378 0.000 0.998 195 V HN -0.005 nan 8.190 nan 0.000 0.423 196 L N 5.033 125.969 121.223 -0.478 0.000 2.305 196 L HA 0.667 5.008 4.340 0.000 0.000 0.284 196 L C -1.269 175.362 176.870 -0.398 0.000 1.013 196 L CA -0.164 54.435 54.840 -0.401 0.000 0.819 196 L CB 1.302 43.093 42.059 -0.446 0.000 1.227 196 L HN 0.648 nan 8.230 nan 0.000 0.417 197 W N 5.103 126.346 121.300 -0.095 0.000 2.433 197 W HA 0.720 5.380 4.660 0.000 0.000 0.315 197 W C -0.779 175.720 176.519 -0.032 0.000 1.087 197 W CA -0.622 56.690 57.345 -0.054 0.000 1.205 197 W CB 1.750 31.190 29.460 -0.034 0.000 1.288 197 W HN 0.223 nan 8.180 nan 0.000 0.504 198 V N 2.364 122.419 119.914 0.235 0.000 2.808 198 V HA 0.507 4.627 4.120 0.000 0.000 0.308 198 V C -0.093 176.122 176.094 0.202 0.000 1.099 198 V CA -1.091 61.295 62.300 0.142 0.000 0.920 198 V CB 1.822 33.641 31.823 -0.008 0.000 1.014 198 V HN 0.535 nan 8.190 nan 0.000 0.425 199 T N 0.193 114.845 114.554 0.164 0.000 2.867 199 T HA 0.675 5.025 4.350 0.000 0.000 0.282 199 T C -0.534 174.260 174.700 0.157 0.000 1.000 199 T CA -0.612 61.603 62.100 0.191 0.000 1.042 199 T CB 1.978 70.902 68.868 0.093 0.000 0.973 199 T HN 0.818 nan 8.240 nan 0.000 0.465 200 E N 2.333 122.658 120.200 0.208 0.000 2.149 200 E HA 0.289 4.639 4.350 0.000 0.000 0.255 200 E C 0.497 177.173 176.600 0.128 0.000 0.888 200 E CA -0.629 55.864 56.400 0.154 0.000 0.742 200 E CB 0.749 30.590 29.700 0.234 0.000 1.164 200 E HN 0.755 nan 8.360 nan 0.000 0.422 201 T N 1.914 116.517 114.554 0.082 0.000 2.643 201 T HA -0.194 4.156 4.350 0.000 0.000 0.264 201 T C 1.777 176.523 174.700 0.077 0.000 1.045 201 T CA 2.134 64.274 62.100 0.067 0.000 1.155 201 T CB -0.328 68.586 68.868 0.077 0.000 0.863 201 T HN 0.685 nan 8.240 nan 0.000 0.420 202 T N -0.212 114.377 114.554 0.058 0.000 3.113 202 T HA 0.346 4.696 4.350 0.000 0.000 0.263 202 T C 1.605 176.377 174.700 0.120 0.000 1.143 202 T CA 0.706 62.859 62.100 0.088 0.000 1.090 202 T CB -0.182 68.733 68.868 0.078 0.000 0.922 202 T HN 0.340 nan 8.240 nan 0.000 0.521 203 A N 0.854 123.752 122.820 0.130 0.000 2.469 203 A HA 0.398 4.719 4.320 0.000 0.000 0.245 203 A C 0.782 178.483 177.584 0.195 0.000 1.221 203 A CA -0.324 51.806 52.037 0.154 0.000 0.946 203 A CB -0.074 19.015 19.000 0.147 0.000 1.049 203 A HN 0.352 nan 8.150 nan 0.000 0.529 204 N N 0.374 119.198 118.700 0.206 0.000 2.714 204 N HA -0.131 4.610 4.740 0.000 0.000 0.253 204 N C -0.657 175.081 175.510 0.380 0.000 1.024 204 N CA 0.939 54.169 53.050 0.300 0.000 0.726 204 N CB -0.831 37.830 38.487 0.291 0.000 0.908 204 N HN 0.699 nan 8.380 nan 0.000 0.542 205 R N -0.106 120.586 120.500 0.319 0.000 2.744 205 R HA 0.561 4.901 4.340 0.000 0.000 0.279 205 R C -0.529 175.918 176.300 0.245 0.000 0.977 205 R CA -0.977 55.173 56.100 0.083 0.000 0.906 205 R CB 1.700 31.879 30.300 -0.202 0.000 1.197 205 R HN 0.073 nan 8.270 nan 0.000 0.463 206 L N 2.365 123.582 121.223 -0.010 0.000 2.296 206 L HA 0.372 4.712 4.340 0.000 0.000 0.286 206 L C -0.767 176.052 176.870 -0.084 0.000 1.023 206 L CA -0.132 54.764 54.840 0.093 0.000 0.812 206 L CB 0.945 42.901 42.059 -0.171 0.000 1.223 206 L HN 0.523 nan 8.230 nan 0.000 0.421 207 H N 4.731 123.818 119.070 0.028 0.000 2.472 207 H HA 0.455 5.011 4.556 0.000 0.000 0.338 207 H C -0.788 174.502 175.328 -0.063 0.000 1.133 207 H CA -0.725 55.298 56.048 -0.041 0.000 1.216 207 H CB 1.989 31.721 29.762 -0.049 0.000 1.497 207 H HN 0.521 nan 8.280 nan 0.000 0.500 208 R N 3.610 124.040 120.500 -0.116 0.000 2.476 208 R HA 0.420 4.760 4.340 0.000 0.000 0.305 208 R C -1.409 174.687 176.300 -0.341 0.000 0.965 208 R CA -0.588 55.242 56.100 -0.450 0.000 0.867 208 R CB 0.712 30.670 30.300 -0.570 0.000 1.176 208 R HN 0.550 nan 8.270 nan 0.000 0.447 209 I N 3.932 124.263 120.570 -0.398 0.000 2.411 209 I HA 0.370 4.540 4.170 0.000 0.000 0.284 209 I C -0.105 175.828 176.117 -0.306 0.000 1.012 209 I CA -0.887 60.243 61.300 -0.282 0.000 1.119 209 I CB 2.007 39.868 38.000 -0.232 0.000 1.261 209 I HN 0.654 nan 8.210 nan 0.000 0.448 210 A N 8.100 130.779 122.820 -0.236 0.000 2.354 210 A HA 0.702 5.022 4.320 0.000 0.000 0.281 210 A C -0.362 177.119 177.584 -0.172 0.000 1.174 210 A CA -0.198 51.718 52.037 -0.201 0.000 0.828 210 A CB 0.207 19.118 19.000 -0.149 0.000 1.099 210 A HN 0.709 nan 8.150 nan 0.000 0.516 211 L N 2.114 123.234 121.223 -0.172 0.000 2.344 211 L HA 0.422 4.762 4.340 0.000 0.000 0.272 211 L C 0.542 177.343 176.870 -0.114 0.000 1.035 211 L CA -0.908 53.843 54.840 -0.147 0.000 0.807 211 L CB 1.027 42.989 42.059 -0.163 0.000 1.237 211 L HN 0.627 nan 8.230 nan 0.000 0.442 212 E N 0.544 120.682 120.200 -0.103 0.000 2.376 212 E HA 0.017 4.367 4.350 0.000 0.000 0.254 212 E C 0.139 176.694 176.600 -0.074 0.000 1.213 212 E CA -0.277 56.073 56.400 -0.083 0.000 0.945 212 E CB 0.605 30.257 29.700 -0.080 0.000 1.057 212 E HN 0.483 nan 8.360 nan 0.000 0.479 213 D N 0.796 121.161 120.400 -0.058 0.000 2.263 213 D HA -0.158 4.482 4.640 0.000 0.000 0.208 213 D C 1.087 177.355 176.300 -0.054 0.000 0.971 213 D CA 0.950 54.922 54.000 -0.047 0.000 0.867 213 D CB -0.063 40.717 40.800 -0.033 0.000 0.929 213 D HN 0.425 nan 8.370 nan 0.000 0.492 214 D N -0.396 119.965 120.400 -0.065 0.000 2.348 214 D HA -0.017 4.623 4.640 0.000 0.000 0.216 214 D C 1.674 177.897 176.300 -0.128 0.000 0.970 214 D CA 1.021 54.975 54.000 -0.077 0.000 0.889 214 D CB -0.440 40.319 40.800 -0.068 0.000 0.912 214 D HN 0.208 nan 8.370 nan 0.000 0.524 215 G N -0.133 108.591 108.800 -0.127 0.000 2.184 215 G HA2 -0.324 3.636 3.960 0.000 0.000 0.264 215 G HA3 -0.324 3.636 3.960 0.000 0.000 0.264 215 G C 0.969 175.748 174.900 -0.201 0.000 0.975 215 G CA 1.230 46.233 45.100 -0.162 0.000 0.642 215 G HN 1.017 nan 8.290 nan 0.000 0.536 216 V N -4.075 115.735 119.914 -0.172 0.000 3.485 216 V HA 0.479 4.600 4.120 0.000 0.000 0.280 216 V C 0.762 176.801 176.094 -0.092 0.000 1.495 216 V CA 0.983 63.204 62.300 -0.131 0.000 1.018 216 V CB 0.613 32.362 31.823 -0.124 0.000 0.818 216 V HN 0.264 nan 8.190 nan 0.000 0.436 217 T N 3.170 117.667 114.554 -0.096 0.000 2.767 217 T HA 0.655 5.005 4.350 0.000 0.000 0.288 217 T C -0.068 174.567 174.700 -0.108 0.000 0.963 217 T CA -0.029 62.014 62.100 -0.093 0.000 1.019 217 T CB 1.656 70.473 68.868 -0.085 0.000 0.923 217 T HN 0.237 nan 8.240 nan 0.000 0.468 218 I N 3.240 123.740 120.570 -0.116 0.000 2.474 218 I HA 0.136 4.306 4.170 0.000 0.000 0.287 218 I C 1.064 177.097 176.117 -0.141 0.000 1.048 218 I CA -0.611 60.610 61.300 -0.130 0.000 1.383 218 I CB 0.739 38.661 38.000 -0.129 0.000 1.412 218 I HN 0.496 nan 8.210 nan 0.000 0.531 219 Q N 6.448 126.166 119.800 -0.137 0.000 2.432 219 Q HA 0.133 4.473 4.340 0.000 0.000 0.264 219 Q C -2.192 173.688 176.000 -0.200 0.000 1.035 219 Q CA -1.528 54.191 55.803 -0.140 0.000 0.908 219 Q CB -0.054 28.621 28.738 -0.105 0.000 1.280 219 Q HN 0.336 nan 8.270 nan 0.000 0.455 220 P HA -0.138 nan 4.420 nan 0.000 0.260 220 P C -0.970 176.001 177.300 -0.548 0.000 1.172 220 P CA 0.551 63.275 63.100 -0.626 0.000 0.760 220 P CB 0.029 31.364 31.700 -0.609 0.000 0.773 221 F N 1.156 121.080 119.950 -0.044 0.000 3.100 221 F HA -0.209 4.318 4.527 0.000 0.000 0.284 221 F C 1.575 177.339 175.800 -0.060 0.000 0.875 221 F CA 0.980 58.953 58.000 -0.045 0.000 1.039 221 F CB -2.608 36.370 39.000 -0.037 0.000 1.111 221 F HN 0.466 nan 8.300 nan 0.000 0.575 222 G N -0.497 108.288 108.800 -0.025 0.000 2.712 222 G HA2 0.352 4.312 3.960 0.000 0.000 0.212 222 G HA3 0.352 4.312 3.960 0.000 0.000 0.212 222 G C 0.635 175.488 174.900 -0.079 0.000 1.142 222 G CA 0.444 45.510 45.100 -0.056 0.000 0.789 222 G HN 0.802 nan 8.290 nan 0.000 0.535 223 A N 1.044 123.831 122.820 -0.055 0.000 2.253 223 A HA 0.681 5.001 4.320 0.000 0.000 0.316 223 A C 0.364 177.926 177.584 -0.035 0.000 1.327 223 A CA -0.006 51.998 52.037 -0.056 0.000 0.917 223 A CB 0.406 19.384 19.000 -0.036 0.000 1.162 223 A HN 0.390 nan 8.150 nan 0.000 0.535 224 T N -0.932 113.576 114.554 -0.076 0.000 2.888 224 T HA 0.704 5.054 4.350 0.000 0.000 0.288 224 T C -0.530 174.059 174.700 -0.184 0.000 1.063 224 T CA -0.707 61.335 62.100 -0.097 0.000 1.010 224 T CB 1.131 69.948 68.868 -0.085 0.000 1.214 224 T HN 0.287 nan 8.240 nan 0.000 0.533 225 I N 2.944 123.381 120.570 -0.222 0.000 2.557 225 I HA 0.291 4.461 4.170 0.000 0.000 0.277 225 I C -1.502 174.453 176.117 -0.270 0.000 1.106 225 I CA -2.618 58.461 61.300 -0.368 0.000 1.180 225 I CB 0.702 38.410 38.000 -0.487 0.000 1.392 225 I HN 0.613 nan 8.210 nan 0.000 0.506 226 P HA -0.089 nan 4.420 nan 0.000 0.226 226 P C -0.217 177.010 177.300 -0.122 0.000 1.153 226 P CA 0.969 63.974 63.100 -0.159 0.000 0.777 226 P CB 0.546 32.177 31.700 -0.115 0.000 0.794 227 Y N -0.985 119.065 120.300 -0.417 0.000 2.519 227 Y HA 0.424 4.974 4.550 0.000 0.000 0.336 227 Y C -1.408 174.147 175.900 -0.575 0.000 1.089 227 Y CA -1.328 56.511 58.100 -0.436 0.000 1.025 227 Y CB 1.234 39.354 38.460 -0.568 0.000 1.318 227 Y HN -0.311 nan 8.280 nan 0.000 0.452 228 Y N 5.734 125.570 120.300 -0.774 0.000 2.356 228 Y HA 0.434 4.984 4.550 0.000 0.000 0.334 228 Y C -0.568 174.946 175.900 -0.643 0.000 0.958 228 Y CA -0.666 57.132 58.100 -0.504 0.000 1.196 228 Y CB 0.548 38.815 38.460 -0.322 0.000 1.137 228 Y HN 0.451 nan 8.280 nan 0.000 0.485 229 F N 0.961 120.913 119.950 0.002 0.000 2.426 229 F HA 0.416 4.943 4.527 0.000 0.000 0.309 229 F C 0.943 176.800 175.800 0.094 0.000 1.246 229 F CA 0.085 58.173 58.000 0.147 0.000 1.229 229 F CB 0.750 39.889 39.000 0.231 0.000 1.255 229 F HN 0.237 nan 8.300 nan 0.000 0.558 230 T N -0.539 114.225 114.554 0.350 0.000 2.900 230 T HA 0.610 4.960 4.350 0.000 0.000 0.303 230 T C -0.689 174.128 174.700 0.195 0.000 1.142 230 T CA 0.093 62.319 62.100 0.209 0.000 1.007 230 T CB 1.123 70.071 68.868 0.132 0.000 1.156 230 T HN 1.329 nan 8.240 nan 0.000 0.490 231 G N 2.169 111.061 108.800 0.153 0.000 2.690 231 G HA2 -0.024 3.936 3.960 0.000 0.000 0.686 231 G HA3 -0.024 3.936 3.960 0.000 0.000 0.686 231 G C -0.905 174.095 174.900 0.167 0.000 1.277 231 G CA -0.450 44.735 45.100 0.142 0.000 0.799 231 G HN 1.116 nan 8.290 nan 0.000 0.613 232 H N 0.965 120.064 119.070 0.048 0.000 2.548 232 H HA 0.366 4.922 4.556 0.000 0.000 0.331 232 H C 1.207 176.546 175.328 0.018 0.000 1.093 232 H CA 0.374 56.447 56.048 0.040 0.000 1.367 232 H CB 1.007 30.782 29.762 0.021 0.000 1.455 232 H HN 0.680 nan 8.280 nan 0.000 0.519 233 E N 2.651 122.637 120.200 -0.356 0.000 2.099 233 E HA 0.205 4.555 4.350 0.000 0.000 0.191 233 E C 0.556 177.142 176.600 -0.023 0.000 0.962 233 E CA 0.344 56.502 56.400 -0.402 0.000 0.826 233 E CB 0.754 30.218 29.700 -0.393 0.000 0.788 233 E HN 0.828 nan 8.360 nan 0.000 0.461 234 G N 1.075 109.879 108.800 0.006 0.000 2.320 234 G HA2 0.095 4.055 3.960 0.000 0.000 0.297 234 G HA3 0.095 4.055 3.960 0.000 0.000 0.297 234 G C -3.079 171.763 174.900 -0.097 0.000 1.344 234 G CA -1.038 44.063 45.100 0.002 0.000 0.851 234 G HN -0.208 nan 8.290 nan 0.000 0.567 235 P HA 0.258 nan 4.420 nan 0.000 0.271 235 P C -0.851 176.370 177.300 -0.132 0.000 1.218 235 P CA 0.360 63.198 63.100 -0.437 0.000 0.780 235 P CB 2.236 33.370 31.700 -0.942 0.000 0.901 236 D N 0.654 121.003 120.400 -0.086 0.000 2.730 236 D HA 0.188 4.828 4.640 0.000 0.000 0.202 236 D C 0.016 176.280 176.300 -0.061 0.000 1.283 236 D CA -0.315 53.668 54.000 -0.027 0.000 1.159 236 D CB 0.520 41.323 40.800 0.005 0.000 1.167 236 D HN 0.248 nan 8.370 nan 0.000 0.557 237 S N -0.809 114.816 115.700 -0.124 0.000 2.584 237 S HA 0.399 4.869 4.470 0.000 0.000 0.270 237 S C 0.364 174.824 174.600 -0.233 0.000 1.346 237 S CA -0.382 57.653 58.200 -0.276 0.000 1.018 237 S CB 0.370 63.120 63.200 -0.750 0.000 0.899 237 S HN 0.587 nan 8.310 nan 0.000 0.542 238 C N -0.245 118.935 119.300 -0.200 0.000 3.291 238 C HA 0.957 5.417 4.460 0.000 0.000 0.316 238 C C -0.379 174.635 174.990 0.040 0.000 1.391 238 C CA -1.271 57.723 59.018 -0.040 0.000 1.394 238 C CB 0.267 28.027 27.740 0.034 0.000 1.744 238 C HN 1.206 nan 8.230 nan 0.000 0.461 239 C N 0.938 120.328 119.300 0.151 0.000 3.288 239 C HA 0.897 5.357 4.460 0.000 0.000 0.318 239 C C -0.559 174.629 174.990 0.331 0.000 1.356 239 C CA -0.647 58.516 59.018 0.242 0.000 1.359 239 C CB 0.541 28.438 27.740 0.261 0.000 1.688 239 C HN 1.442 nan 8.230 nan 0.000 0.467 240 I N -0.042 120.736 120.570 0.347 0.000 3.133 240 I HA 0.944 5.114 4.170 0.000 0.000 0.311 240 I C -0.792 175.572 176.117 0.411 0.000 1.072 240 I CA -0.391 61.127 61.300 0.363 0.000 1.015 240 I CB 1.943 40.055 38.000 0.187 0.000 1.233 240 I HN 0.897 nan 8.210 nan 0.000 0.473 241 D N 0.419 121.031 120.400 0.353 0.000 2.525 241 D HA 0.270 4.911 4.640 0.000 0.000 0.249 241 D C 0.730 177.063 176.300 0.056 0.000 1.072 241 D CA -0.298 53.738 54.000 0.061 0.000 1.067 241 D CB 1.277 42.118 40.800 0.069 0.000 1.282 241 D HN 0.625 nan 8.370 nan 0.000 0.587 242 S N -1.125 114.560 115.700 -0.026 0.000 2.469 242 S HA -0.158 4.312 4.470 0.000 0.000 0.238 242 S C 0.558 175.195 174.600 0.062 0.000 0.998 242 S CA 0.796 59.025 58.200 0.049 0.000 0.957 242 S CB -0.383 62.822 63.200 0.009 0.000 0.764 242 S HN 0.455 nan 8.310 nan 0.000 0.514 243 D N 1.189 121.642 120.400 0.087 0.000 2.340 243 D HA 0.168 4.808 4.640 0.000 0.000 0.217 243 D C -0.048 176.302 176.300 0.083 0.000 1.081 243 D CA 0.105 54.163 54.000 0.096 0.000 0.842 243 D CB -0.153 40.748 40.800 0.169 0.000 0.934 243 D HN 0.222 nan 8.370 nan 0.000 0.511 244 D N 0.474 120.924 120.400 0.083 0.000 3.041 244 D HA -0.149 4.491 4.640 0.000 0.000 0.220 244 D C -0.341 175.998 176.300 0.065 0.000 1.157 244 D CA 0.495 54.546 54.000 0.085 0.000 0.876 244 D CB -0.965 39.892 40.800 0.096 0.000 1.107 244 D HN 0.293 nan 8.370 nan 0.000 0.422 245 N N 0.511 119.254 118.700 0.072 0.000 2.513 245 N HA 0.394 5.134 4.740 0.000 0.000 0.274 245 N C 0.070 175.542 175.510 -0.062 0.000 1.189 245 N CA -0.216 52.804 53.050 -0.050 0.000 0.975 245 N CB 1.260 39.698 38.487 -0.082 0.000 1.157 245 N HN 0.171 nan 8.380 nan 0.000 0.465 246 L N 2.278 123.345 121.223 -0.259 0.000 2.313 246 L HA 0.400 4.741 4.340 0.000 0.000 0.283 246 L C -1.467 175.316 176.870 -0.145 0.000 1.013 246 L CA -0.574 54.135 54.840 -0.217 0.000 0.816 246 L CB 0.576 42.250 42.059 -0.642 0.000 1.236 246 L HN 0.394 nan 8.230 nan 0.000 0.419 247 Y N 4.435 124.769 120.300 0.056 0.000 2.342 247 Y HA 0.589 5.139 4.550 0.000 0.000 0.338 247 Y C -0.282 175.651 175.900 0.054 0.000 0.965 247 Y CA -0.851 57.288 58.100 0.065 0.000 1.159 247 Y CB 1.687 40.165 38.460 0.030 0.000 1.157 247 Y HN 0.245 nan 8.280 nan 0.000 0.486 248 V N 3.771 123.805 119.914 0.201 0.000 2.378 248 V HA 0.598 4.718 4.120 0.000 0.000 0.288 248 V C 0.067 176.209 176.094 0.080 0.000 1.016 248 V CA -1.091 61.297 62.300 0.146 0.000 0.840 248 V CB 1.187 33.168 31.823 0.263 0.000 0.994 248 V HN 0.888 nan 8.190 nan 0.000 0.431 249 A N 7.191 130.023 122.820 0.021 0.000 2.409 249 A HA 0.683 5.003 4.320 0.000 0.000 0.262 249 A C 0.029 177.609 177.584 -0.006 0.000 1.113 249 A CA -0.240 51.808 52.037 0.017 0.000 0.790 249 A CB 0.155 19.166 19.000 0.019 0.000 1.046 249 A HN 0.692 nan 8.150 nan 0.000 0.496 250 M N 3.395 122.997 119.600 0.004 0.000 2.055 250 M HA 0.146 4.626 4.480 0.000 0.000 0.347 250 M C -0.759 175.562 176.300 0.035 0.000 1.123 250 M CA -0.571 54.718 55.300 -0.018 0.000 1.035 250 M CB 0.180 32.773 32.600 -0.011 0.000 1.484 250 M HN 0.677 nan 8.290 nan 0.000 0.428 251 Y N 2.373 122.632 120.300 -0.069 0.000 2.569 251 Y HA 0.349 4.899 4.550 0.000 0.000 0.332 251 Y C 1.323 177.178 175.900 -0.075 0.000 1.120 251 Y CA 1.834 59.904 58.100 -0.050 0.000 1.416 251 Y CB 0.412 38.853 38.460 -0.032 0.000 1.210 251 Y HN 1.001 nan 8.280 nan 0.000 0.528 252 G N 4.338 112.788 108.800 -0.585 0.000 2.176 252 G HA2 -0.292 3.668 3.960 0.000 0.000 0.253 252 G HA3 -0.292 3.668 3.960 0.000 0.000 0.253 252 G C 0.649 175.431 174.900 -0.196 0.000 0.979 252 G CA 0.542 45.360 45.100 -0.470 0.000 0.641 252 G HN 0.638 nan 8.290 nan 0.000 0.530 253 Q N -0.582 119.143 119.800 -0.124 0.000 2.189 253 Q HA 0.417 4.758 4.340 0.000 0.000 0.223 253 Q C 1.569 177.541 176.000 -0.046 0.000 0.828 253 Q CA 0.179 55.951 55.803 -0.051 0.000 0.967 253 Q CB 1.069 29.802 28.738 -0.008 0.000 1.139 253 Q HN 1.425 nan 8.270 nan 0.000 0.497 254 G N 3.144 111.904 108.800 -0.067 0.000 2.371 254 G HA2 -0.324 3.636 3.960 0.000 0.000 0.299 254 G HA3 -0.324 3.636 3.960 0.000 0.000 0.299 254 G C -0.086 174.773 174.900 -0.068 0.000 1.014 254 G CA 1.182 46.239 45.100 -0.072 0.000 1.097 254 G HN 0.423 nan 8.290 nan 0.000 0.512 255 R N -2.902 117.572 120.500 -0.043 0.000 2.728 255 R HA 0.742 5.082 4.340 0.000 0.000 0.274 255 R C -1.611 174.687 176.300 -0.005 0.000 1.030 255 R CA -1.140 54.942 56.100 -0.030 0.000 0.876 255 R CB 1.201 31.495 30.300 -0.010 0.000 1.259 255 R HN 0.403 nan 8.270 nan 0.000 0.468 256 V N 1.840 121.755 119.914 0.002 0.000 2.638 256 V HA 0.482 4.603 4.120 0.000 0.000 0.306 256 V C -0.574 175.530 176.094 0.018 0.000 1.052 256 V CA -0.803 61.515 62.300 0.030 0.000 0.885 256 V CB 1.840 33.689 31.823 0.044 0.000 0.999 256 V HN 0.545 nan 8.190 nan 0.000 0.424 257 L N 4.405 125.649 121.223 0.035 0.000 2.325 257 L HA 0.730 5.070 4.340 0.000 0.000 0.278 257 L C -0.786 175.948 176.870 -0.226 0.000 1.023 257 L CA -0.796 53.981 54.840 -0.103 0.000 0.811 257 L CB 2.127 44.171 42.059 -0.025 0.000 1.249 257 L HN 0.383 nan 8.230 nan 0.000 0.431 258 V N 2.466 122.098 119.914 -0.471 0.000 2.495 258 V HA 0.492 4.612 4.120 0.000 0.000 0.298 258 V C -0.629 175.018 176.094 -0.746 0.000 1.031 258 V CA -0.572 61.417 62.300 -0.518 0.000 0.871 258 V CB 1.570 33.166 31.823 -0.378 0.000 0.988 258 V HN 0.391 nan 8.190 nan 0.000 0.432 259 F N 2.572 122.286 119.950 -0.394 0.000 2.538 259 F HA 0.581 5.108 4.527 0.000 0.000 0.325 259 F C 0.535 176.127 175.800 -0.347 0.000 1.066 259 F CA -0.878 56.902 58.000 -0.366 0.000 0.946 259 F CB 1.606 40.333 39.000 -0.455 0.000 1.199 259 F HN 0.643 nan 8.300 nan 0.000 0.473 260 N N 0.748 119.421 118.700 -0.044 0.000 2.364 260 N HA 0.150 4.890 4.740 0.000 0.000 0.264 260 N C 0.563 176.092 175.510 0.031 0.000 1.263 260 N CA -0.723 52.296 53.050 -0.052 0.000 0.959 260 N CB 0.278 38.753 38.487 -0.021 0.000 1.204 260 N HN 0.692 nan 8.380 nan 0.000 0.550 261 K N -0.595 119.852 120.400 0.077 0.000 2.281 261 K HA -0.126 4.194 4.320 0.000 0.000 0.203 261 K C 0.929 177.732 176.600 0.339 0.000 1.046 261 K CA 1.179 57.585 56.287 0.198 0.000 0.938 261 K CB -0.153 32.435 32.500 0.146 0.000 0.737 261 K HN 0.430 nan 8.250 nan 0.000 0.458 262 R N 0.098 120.773 120.500 0.292 0.000 2.317 262 R HA 0.070 4.410 4.340 0.000 0.000 0.208 262 R C 0.547 177.083 176.300 0.394 0.000 0.914 262 R CA 0.437 56.751 56.100 0.357 0.000 1.060 262 R CB 0.452 30.977 30.300 0.376 0.000 1.015 262 R HN 0.558 nan 8.270 nan 0.000 0.498 263 G N 0.444 109.449 108.800 0.342 0.000 2.137 263 G HA2 -0.297 3.664 3.960 0.000 0.000 0.237 263 G HA3 -0.297 3.664 3.960 0.000 0.000 0.237 263 G C -0.410 174.504 174.900 0.022 0.000 1.002 263 G CA -0.265 44.911 45.100 0.126 0.000 0.702 263 G HN 0.291 nan 8.290 nan 0.000 0.515 264 Y N 0.987 121.373 120.300 0.143 0.000 2.342 264 Y HA 0.507 5.057 4.550 0.000 0.000 0.334 264 Y C -1.648 174.262 175.900 0.017 0.000 1.067 264 Y CA -2.256 55.912 58.100 0.113 0.000 1.128 264 Y CB 1.826 40.316 38.460 0.050 0.000 1.200 264 Y HN -0.005 nan 8.280 nan 0.000 0.464 265 P HA 0.086 nan 4.420 nan 0.000 0.271 265 P C 0.139 177.301 177.300 -0.231 0.000 1.226 265 P CA 0.427 63.234 63.100 -0.487 0.000 0.765 265 P CB 0.846 32.213 31.700 -0.555 0.000 0.835 266 I N 0.219 120.620 120.570 -0.281 0.000 4.439 266 I HA 0.531 4.701 4.170 0.000 0.000 0.331 266 I C 0.422 176.552 176.117 0.023 0.000 1.345 266 I CA -0.322 60.895 61.300 -0.138 0.000 1.193 266 I CB 0.913 38.752 38.000 -0.268 0.000 1.221 266 I HN 0.298 nan 8.210 nan 0.000 0.429 267 G N 1.077 109.844 108.800 -0.054 0.000 2.698 267 G HA2 0.582 4.542 3.960 0.000 0.000 0.293 267 G HA3 0.582 4.542 3.960 0.000 0.000 0.293 267 G C -2.163 172.684 174.900 -0.088 0.000 1.437 267 G CA -0.437 44.688 45.100 0.042 0.000 0.852 267 G HN 0.166 nan 8.290 nan 0.000 0.499 268 Q N 0.116 119.882 119.800 -0.057 0.000 2.268 268 Q HA 0.596 4.936 4.340 0.000 0.000 0.266 268 Q C -1.587 174.385 176.000 -0.046 0.000 1.006 268 Q CA -0.646 55.123 55.803 -0.057 0.000 0.824 268 Q CB 2.088 30.801 28.738 -0.040 0.000 1.306 268 Q HN 0.521 nan 8.270 nan 0.000 0.424 269 I N 4.946 125.492 120.570 -0.039 0.000 2.382 269 I HA 0.362 4.533 4.170 0.000 0.000 0.286 269 I C -0.680 175.407 176.117 -0.051 0.000 1.002 269 I CA -0.611 60.662 61.300 -0.046 0.000 1.135 269 I CB 1.298 39.275 38.000 -0.038 0.000 1.288 269 I HN 0.448 nan 8.210 nan 0.000 0.448 270 L N 6.099 127.287 121.223 -0.059 0.000 2.325 270 L HA 0.527 4.867 4.340 0.000 0.000 0.279 270 L C -0.341 176.449 176.870 -0.133 0.000 1.054 270 L CA -0.940 53.856 54.840 -0.074 0.000 0.804 270 L CB 1.428 43.456 42.059 -0.050 0.000 1.200 270 L HN 0.371 nan 8.230 nan 0.000 0.436 271 I N 3.028 123.487 120.570 -0.185 0.000 2.331 271 I HA 0.316 4.486 4.170 0.000 0.000 0.292 271 I C -2.068 173.900 176.117 -0.249 0.000 0.998 271 I CA -2.621 58.462 61.300 -0.362 0.000 1.267 271 I CB 0.962 38.709 38.000 -0.420 0.000 1.386 271 I HN 0.216 nan 8.210 nan 0.000 0.476 272 P HA 0.146 nan 4.420 nan 0.000 0.264 272 P C 0.880 178.164 177.300 -0.027 0.000 1.183 272 P CA 0.765 63.822 63.100 -0.070 0.000 0.763 272 P CB 0.584 32.294 31.700 0.017 0.000 0.807 273 G N 3.178 111.991 108.800 0.023 0.000 2.217 273 G HA2 -0.336 3.624 3.960 0.000 0.000 0.246 273 G HA3 -0.336 3.624 3.960 0.000 0.000 0.246 273 G C 1.294 176.247 174.900 0.089 0.000 0.990 273 G CA 0.436 45.592 45.100 0.093 0.000 0.627 273 G HN 0.655 nan 8.290 nan 0.000 0.522 274 R N 0.442 120.952 120.500 0.018 0.000 2.103 274 R HA -0.105 4.235 4.340 0.000 0.000 0.242 274 R C 1.613 177.911 176.300 -0.003 0.000 1.142 274 R CA 2.024 58.120 56.100 -0.005 0.000 0.960 274 R CB -0.703 29.579 30.300 -0.031 0.000 0.858 274 R HN 0.286 nan 8.270 nan 0.000 0.439 275 D N 0.977 121.381 120.400 0.008 0.000 2.182 275 D HA -0.133 4.507 4.640 0.000 0.000 0.201 275 D C 1.114 177.413 176.300 -0.001 0.000 0.986 275 D CA 1.334 55.337 54.000 0.006 0.000 0.847 275 D CB -0.090 40.718 40.800 0.014 0.000 0.942 275 D HN 0.432 nan 8.370 nan 0.000 0.467 276 E N -1.051 119.157 120.200 0.014 0.000 2.479 276 E HA 0.298 4.648 4.350 0.000 0.000 0.193 276 E C 1.319 177.812 176.600 -0.178 0.000 1.049 276 E CA 0.429 56.817 56.400 -0.019 0.000 0.870 276 E CB 0.393 30.160 29.700 0.111 0.000 0.944 276 E HN 0.234 nan 8.360 nan 0.000 0.492 277 G N 0.561 109.277 108.800 -0.140 0.000 2.157 277 G HA2 -0.245 3.715 3.960 0.000 0.000 0.239 277 G HA3 -0.245 3.715 3.960 0.000 0.000 0.239 277 G C -0.059 174.702 174.900 -0.232 0.000 0.982 277 G CA -0.198 44.789 45.100 -0.189 0.000 0.650 277 G HN 0.336 nan 8.290 nan 0.000 0.527 278 H N -0.102 118.967 119.070 -0.003 0.000 2.481 278 H HA 0.445 5.001 4.556 0.000 0.000 0.339 278 H C 1.598 176.922 175.328 -0.006 0.000 1.131 278 H CA 0.235 56.287 56.048 0.006 0.000 1.301 278 H CB 0.848 30.621 29.762 0.019 0.000 1.476 278 H HN 0.183 nan 8.280 nan 0.000 0.529 279 M N 2.118 121.810 119.600 0.153 0.000 2.393 279 M HA -0.238 4.242 4.480 0.000 0.000 0.201 279 M C 0.689 176.992 176.300 0.005 0.000 0.403 279 M CA 0.390 55.742 55.300 0.087 0.000 0.471 279 M CB -1.833 30.816 32.600 0.081 0.000 1.669 279 M HN 0.606 nan 8.290 nan 0.000 0.864 280 L N -1.001 120.208 121.223 -0.023 0.000 2.313 280 L HA -0.070 4.270 4.340 0.000 0.000 0.214 280 L C 1.533 178.315 176.870 -0.146 0.000 1.119 280 L CA 0.762 55.550 54.840 -0.087 0.000 0.809 280 L CB -0.214 41.778 42.059 -0.111 0.000 0.933 280 L HN 0.344 nan 8.230 nan 0.000 0.449 281 R N 1.188 121.624 120.500 -0.107 0.000 4.792 281 R HA 0.073 4.413 4.340 0.000 0.000 0.205 281 R C 0.192 176.555 176.300 0.104 0.000 1.875 281 R CA -0.223 55.821 56.100 -0.093 0.000 1.588 281 R CB -0.325 30.004 30.300 0.049 0.000 1.401 281 R HN 0.191 nan 8.270 nan 0.000 0.834 282 S N -0.224 115.514 115.700 0.063 0.000 2.455 282 S HA 0.061 4.531 4.470 0.000 0.000 0.278 282 S C 1.265 175.968 174.600 0.173 0.000 1.216 282 S CA -0.591 57.667 58.200 0.097 0.000 1.055 282 S CB 1.375 64.592 63.200 0.028 0.000 0.939 282 S HN 0.472 nan 8.310 nan 0.000 0.494 283 T N -1.114 113.546 114.554 0.178 0.000 2.955 283 T HA 0.274 4.624 4.350 0.000 0.000 0.251 283 T C 0.075 174.849 174.700 0.123 0.000 1.002 283 T CA 0.027 62.222 62.100 0.159 0.000 0.970 283 T CB -0.304 68.647 68.868 0.138 0.000 1.091 283 T HN 0.780 nan 8.240 nan 0.000 0.495 284 H N 1.645 120.744 119.070 0.048 0.000 3.026 284 H HA 0.526 5.083 4.556 0.000 0.000 0.352 284 H C -3.197 172.143 175.328 0.021 0.000 1.090 284 H CA -1.396 54.672 56.048 0.034 0.000 1.268 284 H CB 2.976 32.751 29.762 0.022 0.000 1.816 284 H HN 0.031 nan 8.280 nan 0.000 0.518 285 P HA 0.330 nan 4.420 nan 0.000 0.298 285 P C -1.540 175.833 177.300 0.121 0.000 1.334 285 P CA -0.891 62.242 63.100 0.055 0.000 0.942 285 P CB 2.963 34.651 31.700 -0.020 0.000 1.162 286 Q N 1.157 120.935 119.800 -0.036 0.000 2.468 286 Q HA 0.478 4.818 4.340 0.000 0.000 0.263 286 Q C -1.946 174.035 176.000 -0.032 0.000 0.979 286 Q CA -0.307 55.551 55.803 0.092 0.000 0.932 286 Q CB 1.108 30.017 28.738 0.285 0.000 1.462 286 Q HN 0.246 nan 8.270 nan 0.000 0.403 287 F N 2.786 122.759 119.950 0.039 0.000 2.384 287 F HA 0.478 5.006 4.527 0.000 0.000 0.338 287 F C 0.566 176.096 175.800 -0.451 0.000 1.103 287 F CA -0.533 57.367 58.000 -0.166 0.000 1.157 287 F CB 0.829 39.714 39.000 -0.192 0.000 1.167 287 F HN 0.423 nan 8.300 nan 0.000 0.529 288 I N 5.178 125.499 120.570 -0.414 0.000 2.517 288 I HA 0.103 4.274 4.170 0.000 0.000 0.285 288 I C -2.068 173.697 176.117 -0.587 0.000 1.106 288 I CA -1.738 59.012 61.300 -0.916 0.000 1.402 288 I CB 0.415 38.127 38.000 -0.480 0.000 1.399 288 I HN 0.259 nan 8.210 nan 0.000 0.535 289 P HA -0.068 nan 4.420 nan 0.000 0.263 289 P C 0.793 177.859 177.300 -0.390 0.000 1.175 289 P CA 0.820 63.589 63.100 -0.551 0.000 0.761 289 P CB 0.432 31.781 31.700 -0.584 0.000 0.794 290 G N 1.343 109.921 108.800 -0.371 0.000 2.184 290 G HA2 -0.217 3.743 3.960 0.000 0.000 0.264 290 G HA3 -0.217 3.743 3.960 0.000 0.000 0.264 290 G C 0.311 175.095 174.900 -0.193 0.000 0.975 290 G CA 0.568 45.517 45.100 -0.252 0.000 0.642 290 G HN 0.888 nan 8.290 nan 0.000 0.536 291 T N -2.931 111.501 114.554 -0.203 0.000 2.804 291 T HA 0.607 4.957 4.350 0.000 0.000 0.290 291 T C 0.552 175.170 174.700 -0.137 0.000 1.099 291 T CA 0.220 62.234 62.100 -0.143 0.000 1.011 291 T CB 1.579 70.377 68.868 -0.116 0.000 1.291 291 T HN 0.497 nan 8.240 nan 0.000 0.523 292 N N -0.383 118.276 118.700 -0.068 0.000 2.238 292 N HA 0.066 4.806 4.740 0.000 0.000 0.222 292 N C 0.028 175.648 175.510 0.183 0.000 1.133 292 N CA -0.457 52.601 53.050 0.013 0.000 0.854 292 N CB 0.179 38.644 38.487 -0.037 0.000 1.041 292 N HN 0.772 nan 8.380 nan 0.000 0.510 293 Q N 1.188 121.029 119.800 0.069 0.000 2.307 293 Q HA 0.237 4.577 4.340 0.000 0.000 0.259 293 Q C -1.122 174.777 176.000 -0.169 0.000 0.998 293 Q CA -0.604 55.153 55.803 -0.076 0.000 0.923 293 Q CB 0.681 29.326 28.738 -0.155 0.000 1.196 293 Q HN 0.284 nan 8.270 nan 0.000 0.416 294 L N 5.233 126.238 121.223 -0.363 0.000 2.334 294 L HA 0.436 4.776 4.340 0.000 0.000 0.277 294 L C -1.066 175.545 176.870 -0.432 0.000 1.075 294 L CA -0.300 54.153 54.840 -0.645 0.000 0.804 294 L CB 1.068 42.634 42.059 -0.822 0.000 1.174 294 L HN 0.592 nan 8.230 nan 0.000 0.438 295 I N 6.062 126.419 120.570 -0.356 0.000 2.441 295 I HA 0.431 4.601 4.170 0.000 0.000 0.295 295 I C -0.303 175.746 176.117 -0.113 0.000 0.994 295 I CA -0.411 60.734 61.300 -0.258 0.000 1.144 295 I CB 1.583 39.450 38.000 -0.220 0.000 1.314 295 I HN 0.526 nan 8.210 nan 0.000 0.445 296 I N 5.399 125.960 120.570 -0.014 0.000 2.499 296 I HA 0.342 4.512 4.170 0.000 0.000 0.288 296 I C -0.234 175.981 176.117 0.164 0.000 1.048 296 I CA -0.629 60.713 61.300 0.070 0.000 1.062 296 I CB 2.116 40.154 38.000 0.064 0.000 1.238 296 I HN 0.617 nan 8.210 nan 0.000 0.426 297 C N 2.899 122.288 119.300 0.149 0.000 2.358 297 C HA 0.911 5.371 4.460 0.000 0.000 0.342 297 C C 0.206 175.305 174.990 0.182 0.000 1.234 297 C CA -0.431 58.684 59.018 0.161 0.000 1.969 297 C CB 0.858 28.659 27.740 0.100 0.000 2.346 297 C HN 0.832 nan 8.230 nan 0.000 0.525 298 S N 1.389 117.219 115.700 0.217 0.000 2.671 298 S HA 0.863 5.333 4.470 0.000 0.000 0.277 298 S C -1.313 173.393 174.600 0.177 0.000 1.165 298 S CA -0.535 57.780 58.200 0.191 0.000 0.822 298 S CB 1.716 65.025 63.200 0.180 0.000 1.150 298 S HN 1.243 nan 8.310 nan 0.000 0.479 299 N N 0.019 118.808 118.700 0.149 0.000 2.591 299 N HA 0.439 5.180 4.740 0.000 0.000 0.263 299 N C -1.703 173.882 175.510 0.124 0.000 1.308 299 N CA -0.618 52.511 53.050 0.132 0.000 0.837 299 N CB 1.401 39.961 38.487 0.121 0.000 1.548 299 N HN 0.337 nan 8.380 nan 0.000 0.493 300 D N 0.386 120.860 120.400 0.123 0.000 2.643 300 D HA 0.361 5.001 4.640 0.000 0.000 0.244 300 D C 0.888 177.259 176.300 0.119 0.000 1.257 300 D CA -0.370 53.708 54.000 0.131 0.000 0.831 300 D CB -0.206 40.687 40.800 0.155 0.000 1.043 300 D HN 0.632 nan 8.370 nan 0.000 0.488 301 I N 0.322 120.964 120.570 0.121 0.000 2.185 301 I HA -0.322 3.848 4.170 0.000 0.000 0.246 301 I C 1.925 178.102 176.117 0.099 0.000 1.088 301 I CA 1.296 62.672 61.300 0.126 0.000 1.347 301 I CB -0.010 38.096 38.000 0.178 0.000 1.041 301 I HN 0.173 nan 8.210 nan 0.000 0.415 302 E N 0.042 120.291 120.200 0.082 0.000 2.160 302 E HA -0.207 4.143 4.350 0.000 0.000 0.195 302 E C 1.635 178.259 176.600 0.040 0.000 0.991 302 E CA 1.075 57.505 56.400 0.050 0.000 0.810 302 E CB -0.020 29.691 29.700 0.018 0.000 0.742 302 E HN 0.432 nan 8.360 nan 0.000 0.466 303 M N -0.855 118.784 119.600 0.065 0.000 2.404 303 M HA 0.200 4.680 4.480 0.000 0.000 0.271 303 M C 0.889 177.252 176.300 0.106 0.000 1.128 303 M CA 0.343 55.691 55.300 0.080 0.000 0.982 303 M CB 0.639 33.320 32.600 0.134 0.000 1.445 303 M HN 0.198 nan 8.290 nan 0.000 0.495 304 G N 0.994 109.847 108.800 0.088 0.000 2.176 304 G HA2 -0.180 3.780 3.960 0.000 0.000 0.252 304 G HA3 -0.180 3.780 3.960 0.000 0.000 0.252 304 G C 0.405 175.353 174.900 0.081 0.000 1.024 304 G CA 0.109 45.255 45.100 0.077 0.000 0.755 304 G HN 0.644 nan 8.290 nan 0.000 0.507 305 G N -1.037 107.822 108.800 0.098 0.000 2.671 305 G HA2 0.843 4.803 3.960 0.000 0.000 0.275 305 G HA3 0.843 4.803 3.960 0.000 0.000 0.275 305 G C 0.816 175.758 174.900 0.069 0.000 1.368 305 G CA 0.030 45.179 45.100 0.081 0.000 1.044 305 G HN 1.078 nan 8.290 nan 0.000 0.543 306 G N -1.214 107.616 108.800 0.050 0.000 2.574 306 G HA2 0.477 4.438 3.960 0.000 0.000 0.248 306 G HA3 0.477 4.438 3.960 0.000 0.000 0.248 306 G C -0.519 174.409 174.900 0.047 0.000 1.422 306 G CA -0.184 44.938 45.100 0.037 0.000 1.051 306 G HN 0.751 nan 8.290 nan 0.000 0.560 307 S N -0.501 115.207 115.700 0.014 0.000 2.561 307 S HA 0.592 5.062 4.470 0.000 0.000 0.303 307 S C -0.647 173.931 174.600 -0.037 0.000 1.110 307 S CA -0.358 57.849 58.200 0.012 0.000 1.034 307 S CB 1.625 64.820 63.200 -0.008 0.000 1.010 307 S HN 0.597 nan 8.310 nan 0.000 0.482 308 M N 3.370 122.966 119.600 -0.008 0.000 2.572 308 M HA 0.622 5.102 4.480 0.000 0.000 0.299 308 M C -2.239 173.993 176.300 -0.114 0.000 1.205 308 M CA -0.608 54.607 55.300 -0.141 0.000 0.876 308 M CB 1.437 33.855 32.600 -0.303 0.000 1.728 308 M HN 0.604 nan 8.290 nan 0.000 0.458 309 L N 4.244 125.361 121.223 -0.176 0.000 2.296 309 L HA 0.526 4.867 4.340 0.000 0.000 0.286 309 L C -1.435 175.371 176.870 -0.107 0.000 1.023 309 L CA -0.658 54.191 54.840 0.015 0.000 0.812 309 L CB 1.122 43.314 42.059 0.222 0.000 1.223 309 L HN 0.692 nan 8.230 nan 0.000 0.421 310 Y N 0.896 121.258 120.300 0.104 0.000 2.602 310 Y HA 0.670 5.220 4.550 0.000 0.000 0.330 310 Y C 0.491 176.377 175.900 -0.024 0.000 1.114 310 Y CA -0.604 57.540 58.100 0.074 0.000 1.182 310 Y CB 2.254 40.731 38.460 0.029 0.000 1.305 310 Y HN 0.419 nan 8.280 nan 0.000 0.502 311 T N 0.812 115.435 114.554 0.115 0.000 2.853 311 T HA 0.727 5.078 4.350 0.000 0.000 0.311 311 T C -1.740 172.921 174.700 -0.066 0.000 1.307 311 T CA -0.458 61.587 62.100 -0.093 0.000 1.019 311 T CB 0.878 69.571 68.868 -0.291 0.000 1.264 311 T HN 0.902 nan 8.240 nan 0.000 0.497 312 V N 0.945 120.775 119.914 -0.141 0.000 3.279 312 V HA 0.732 4.852 4.120 0.000 0.000 0.296 312 V C -1.601 174.391 176.094 -0.170 0.000 1.470 312 V CA -1.261 60.961 62.300 -0.130 0.000 1.065 312 V CB 2.053 33.800 31.823 -0.126 0.000 1.124 312 V HN 0.818 nan 8.190 nan 0.000 0.461 313 N N 1.127 119.722 118.700 -0.174 0.000 2.421 313 N HA 0.682 5.422 4.740 0.000 0.000 0.285 313 N C 0.180 175.571 175.510 -0.199 0.000 1.027 313 N CA 0.480 53.430 53.050 -0.166 0.000 0.918 313 N CB 2.004 40.379 38.487 -0.186 0.000 1.152 313 N HN 1.224 nan 8.380 nan 0.000 0.485 314 G N 0.280 109.053 108.800 -0.045 0.000 2.543 314 G HA2 0.289 4.249 3.960 0.000 0.000 0.290 314 G HA3 0.289 4.249 3.960 0.000 0.000 0.290 314 G C 0.568 175.419 174.900 -0.083 0.000 1.310 314 G CA -0.362 44.763 45.100 0.042 0.000 1.025 314 G HN 0.425 nan 8.290 nan 0.000 0.502 315 F N 0.599 120.592 119.950 0.073 0.000 2.171 315 F HA 0.261 4.788 4.527 0.000 0.000 0.300 315 F C 1.707 177.467 175.800 -0.067 0.000 1.090 315 F CA 1.680 59.561 58.000 -0.198 0.000 1.293 315 F CB -0.033 38.756 39.000 -0.353 0.000 1.013 315 F HN 0.511 nan 8.300 nan 0.000 0.486 316 A N -1.093 121.848 122.820 0.203 0.000 2.583 316 A HA 0.521 4.841 4.320 0.000 0.000 0.289 316 A C -0.602 176.863 177.584 -0.198 0.000 1.151 316 A CA -1.006 51.068 52.037 0.061 0.000 0.695 316 A CB 0.816 19.895 19.000 0.132 0.000 1.290 316 A HN -0.051 nan 8.150 nan 0.000 0.419 317 K N 0.369 120.632 120.400 -0.228 0.000 2.319 317 K HA 0.381 4.701 4.320 0.000 0.000 0.265 317 K C 0.769 176.971 176.600 -0.663 0.000 1.000 317 K CA 0.484 56.537 56.287 -0.391 0.000 0.943 317 K CB 0.546 32.911 32.500 -0.225 0.000 0.950 317 K HN 0.858 nan 8.250 nan 0.000 0.485 318 G N 1.048 109.309 108.800 -0.899 0.000 2.554 318 G HA2 -0.077 3.883 3.960 0.000 0.000 0.238 318 G HA3 -0.077 3.883 3.960 0.000 0.000 0.238 318 G C -0.554 174.182 174.900 -0.274 0.000 1.259 318 G CA -0.098 44.524 45.100 -0.797 0.000 0.843 318 G HN 0.696 nan 8.290 nan 0.000 0.582 319 H N 0.564 119.541 119.070 -0.155 0.000 2.652 319 H HA 0.238 4.794 4.556 0.000 0.000 0.349 319 H C 0.196 175.546 175.328 0.036 0.000 1.099 319 H CA -0.181 55.855 56.048 -0.021 0.000 1.417 319 H CB 0.869 30.680 29.762 0.082 0.000 1.457 319 H HN 0.208 nan 8.280 nan 0.000 0.568 320 Q N 3.935 123.418 119.800 -0.528 0.000 2.402 320 Q HA 0.147 4.487 4.340 0.000 0.000 0.238 320 Q C 0.048 175.855 176.000 -0.321 0.000 1.126 320 Q CA -0.210 55.408 55.803 -0.308 0.000 0.904 320 Q CB 0.283 28.896 28.738 -0.210 0.000 1.357 320 Q HN 0.804 nan 8.270 nan 0.000 0.491 321 S N 0.739 116.532 115.700 0.155 0.000 2.640 321 S HA 0.207 4.677 4.470 0.000 0.000 0.262 321 S C 1.071 175.804 174.600 0.222 0.000 1.232 321 S CA -0.671 57.665 58.200 0.226 0.000 0.988 321 S CB 0.278 63.703 63.200 0.374 0.000 1.034 321 S HN 0.538 nan 8.310 nan 0.000 0.569 322 F N 2.630 122.613 119.950 0.055 0.000 2.111 322 F HA -0.232 4.295 4.527 0.000 0.000 0.300 322 F C 2.825 178.485 175.800 -0.233 0.000 1.088 322 F CA 2.444 60.392 58.000 -0.088 0.000 1.243 322 F CB -0.653 38.263 39.000 -0.141 0.000 0.996 322 F HN 0.748 nan 8.300 nan 0.000 0.483 323 Q N -0.939 118.631 119.800 -0.383 0.000 2.291 323 Q HA -0.206 4.134 4.340 0.000 0.000 0.206 323 Q C 1.745 177.372 176.000 -0.622 0.000 0.976 323 Q CA 1.657 57.090 55.803 -0.616 0.000 0.875 323 Q CB -1.189 27.171 28.738 -0.629 0.000 0.927 323 Q HN 0.475 nan 8.270 nan 0.000 0.450 324 F N 1.341 121.222 119.950 -0.114 0.000 2.714 324 F HA 0.247 4.774 4.527 0.000 0.000 0.294 324 F C 1.363 177.091 175.800 -0.120 0.000 1.120 324 F CA -0.373 57.572 58.000 -0.092 0.000 1.398 324 F CB -0.047 38.913 39.000 -0.067 0.000 1.120 324 F HN -0.025 nan 8.300 nan 0.000 0.589 325 Q N 0.000 119.782 119.800 -0.030 0.000 2.315 325 Q HA 0.000 4.340 4.340 0.000 0.000 0.214 325 Q CA 0.000 55.773 55.803 -0.050 0.000 1.022 325 Q CB 0.000 28.707 28.738 -0.051 0.000 1.108 325 Q HN 0.000 nan 8.270 nan 0.000 0.481