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 1ung_1_A DATA FIRST_RESID 1 DATA SEQUENCE MQKYEKLEKI XXXXYGTVFK AKNRETHEIV ALKRVRLDDD DEGVPSSALR DATA SEQUENCE EICLLKELKH KNIVRLHDVL HSDKKLTLVF EFCDQDLKKY FDSCNGDLDP DATA SEQUENCE EIVKSFLFQL LKGLGFCHSR NVLHRDLKPQ NLLINRNGEL KLANFGLARA DATA SEQUENCE FGIPVRCYSA EVVTLWYRPP DVLFGAKLYS TSIDMWSAGC IFAELANAGR DATA SEQUENCE PLFPGNDVDD QLKRIFRLLG TPTEEQWPSM TKLPDYKPYP MYPATTSLVN DATA SEQUENCE VVPKLNATGR DLLQNLLKCN PVQRISAEEA LQHPYFSDFC PP VARS RESID RESNAME ATOMNAME SS_SHIFT SHIFT RC_SHIFT HM_SHIFT EF_SHIFT SIGMA FORMAT %4d %4s %4s %9.3f %9.3f %9.3f %9.3f %9.3f %9.3f 1 M HA 0.000 nan 4.480 nan 0.000 0.227 1 M C 0.000 176.346 176.300 0.077 0.000 1.140 1 M CA 0.000 55.344 55.300 0.073 0.000 0.988 1 M CB 0.000 32.682 32.600 0.137 0.000 1.302 2 Q N 1.377 121.189 119.800 0.019 0.000 2.226 2 Q HA -0.314 4.027 4.340 0.002 0.000 0.220 2 Q C 1.111 177.077 176.000 -0.057 0.000 1.037 2 Q CA 2.747 58.540 55.803 -0.017 0.000 0.940 2 Q CB -0.930 27.793 28.738 -0.025 0.000 1.037 2 Q HN 0.806 nan 8.270 nan 0.000 0.420 3 K N -0.320 120.021 120.400 -0.098 0.000 2.147 3 K HA -0.073 4.249 4.320 0.002 0.000 0.205 3 K C -0.006 176.302 176.600 -0.488 0.000 1.049 3 K CA 0.830 56.925 56.287 -0.321 0.000 0.936 3 K CB 0.160 32.390 32.500 -0.450 0.000 0.722 3 K HN 0.237 nan 8.250 nan 0.000 0.446 4 Y N 0.352 120.640 120.300 -0.021 0.000 2.409 4 Y HA 0.257 4.808 4.550 0.002 0.000 0.339 4 Y C -0.529 175.343 175.900 -0.047 0.000 1.033 4 Y CA -1.080 57.004 58.100 -0.026 0.000 1.094 4 Y CB 1.727 40.175 38.460 -0.019 0.000 1.210 4 Y HN -0.065 nan 8.280 nan 0.000 0.456 5 E N 3.590 123.852 120.200 0.104 0.000 2.133 5 E HA 0.258 4.610 4.350 0.002 0.000 0.274 5 E C -1.116 175.498 176.600 0.022 0.000 0.930 5 E CA -0.907 55.509 56.400 0.026 0.000 0.770 5 E CB 0.706 30.397 29.700 -0.014 0.000 1.104 5 E HN 0.452 nan 8.360 nan 0.000 0.403 6 K N 5.011 125.396 120.400 -0.026 0.000 2.339 6 K HA 0.132 4.453 4.320 0.002 0.000 0.286 6 K C 0.588 177.201 176.600 0.022 0.000 1.050 6 K CA -0.007 56.256 56.287 -0.040 0.000 0.956 6 K CB 1.196 33.583 32.500 -0.188 0.000 0.990 6 K HN 0.685 nan 8.250 nan 0.000 0.475 7 L N 1.234 122.494 121.223 0.062 0.000 2.286 7 L HA 0.029 4.370 4.340 0.002 0.000 0.203 7 L C 0.586 177.506 176.870 0.083 0.000 1.068 7 L CA 0.629 55.492 54.840 0.038 0.000 0.811 7 L CB 0.300 42.346 42.059 -0.022 0.000 0.989 7 L HN 0.753 nan 8.230 nan 0.000 0.467 8 E N -0.662 119.634 120.200 0.160 0.000 2.401 8 E HA 0.170 4.521 4.350 0.002 0.000 0.283 8 E C -1.247 175.466 176.600 0.188 0.000 1.053 8 E CA -0.846 55.650 56.400 0.160 0.000 0.842 8 E CB 1.336 31.080 29.700 0.073 0.000 1.222 8 E HN -0.093 nan 8.360 nan 0.000 0.429 9 K N 2.888 123.311 120.400 0.039 0.000 2.295 9 K HA 0.459 4.780 4.320 0.002 0.000 0.270 9 K C -0.070 176.432 176.600 -0.163 0.000 1.011 9 K CA -0.281 55.799 56.287 -0.345 0.000 0.953 9 K CB 0.545 32.789 32.500 -0.427 0.000 0.956 9 K HN 0.563 nan 8.250 nan 0.000 0.477 16 G N 0.441 109.132 108.800 -0.182 0.000 2.782 16 G HA2 0.544 4.505 3.960 0.002 0.000 0.304 16 G HA3 0.544 4.505 3.960 0.002 0.000 0.304 16 G C -1.373 173.489 174.900 -0.063 0.000 1.315 16 G CA -0.566 44.512 45.100 -0.037 0.000 0.791 16 G HN 0.065 nan 8.290 nan 0.000 0.519 17 T N 0.420 114.972 114.554 -0.004 0.000 2.799 17 T HA 0.550 4.902 4.350 0.002 0.000 0.286 17 T C -0.288 174.371 174.700 -0.069 0.000 0.973 17 T CA -0.293 61.768 62.100 -0.065 0.000 1.035 17 T CB 1.719 70.586 68.868 -0.002 0.000 0.932 17 T HN 0.394 nan 8.240 nan 0.000 0.469 18 V N 4.052 123.838 119.914 -0.213 0.000 2.398 18 V HA 0.567 4.689 4.120 0.002 0.000 0.286 18 V C -0.776 175.139 176.094 -0.298 0.000 1.026 18 V CA -0.751 61.470 62.300 -0.133 0.000 0.868 18 V CB 0.617 32.373 31.823 -0.111 0.000 0.982 18 V HN 0.772 nan 8.190 nan 0.000 0.443 19 F N 2.789 122.771 119.950 0.053 0.000 2.532 19 F HA 0.532 5.060 4.527 0.002 0.000 0.321 19 F C 0.189 176.043 175.800 0.090 0.000 1.089 19 F CA -0.873 57.162 58.000 0.058 0.000 0.926 19 F CB 1.970 40.990 39.000 0.035 0.000 1.168 19 F HN 0.352 nan 8.300 nan 0.000 0.459 20 K N 2.277 122.833 120.400 0.261 0.000 2.234 20 K HA 0.808 5.129 4.320 0.002 0.000 0.282 20 K C -1.060 175.579 176.600 0.065 0.000 1.039 20 K CA -0.168 56.173 56.287 0.089 0.000 0.928 20 K CB 0.914 33.344 32.500 -0.117 0.000 1.039 20 K HN 0.806 nan 8.250 nan 0.000 0.470 21 A N 3.725 126.559 122.820 0.024 0.000 2.564 21 A HA 0.535 4.857 4.320 0.002 0.000 0.288 21 A C -1.576 176.041 177.584 0.056 0.000 1.164 21 A CA -0.912 51.156 52.037 0.051 0.000 0.712 21 A CB 1.466 20.520 19.000 0.089 0.000 1.303 21 A HN 0.731 nan 8.150 nan 0.000 0.418 22 K N 0.943 121.399 120.400 0.094 0.000 2.345 22 K HA 0.279 4.601 4.320 0.002 0.000 0.255 22 K C -0.793 175.893 176.600 0.143 0.000 0.934 22 K CA -0.645 55.692 56.287 0.084 0.000 0.801 22 K CB 1.053 33.547 32.500 -0.010 0.000 1.137 22 K HN 0.744 nan 8.250 nan 0.000 0.424 23 N N 3.631 122.410 118.700 0.131 0.000 2.452 23 N HA 0.015 4.757 4.740 0.002 0.000 0.266 23 N C 0.361 175.839 175.510 -0.053 0.000 1.209 23 N CA 0.361 53.368 53.050 -0.072 0.000 0.929 23 N CB 0.727 39.198 38.487 -0.026 0.000 1.063 23 N HN 0.624 nan 8.380 nan 0.000 0.472 24 R N 2.433 122.850 120.500 -0.138 0.000 2.235 24 R HA -0.076 4.265 4.340 0.002 0.000 0.213 24 R C 1.172 177.506 176.300 0.057 0.000 1.059 24 R CA 0.760 56.835 56.100 -0.042 0.000 0.997 24 R CB 0.245 30.495 30.300 -0.082 0.000 0.884 24 R HN 0.708 nan 8.270 nan 0.000 0.462 25 E N -0.213 119.971 120.200 -0.027 0.000 2.216 25 E HA -0.063 4.288 4.350 0.002 0.000 0.192 25 E C 1.096 177.666 176.600 -0.050 0.000 0.973 25 E CA 1.235 57.614 56.400 -0.035 0.000 0.851 25 E CB 0.471 30.117 29.700 -0.090 0.000 0.804 25 E HN 0.300 nan 8.360 nan 0.000 0.477 26 T N -4.231 110.308 114.554 -0.025 0.000 2.975 26 T HA 0.108 4.459 4.350 0.002 0.000 0.257 26 T C 0.425 175.113 174.700 -0.019 0.000 1.003 26 T CA 0.283 62.336 62.100 -0.079 0.000 0.932 26 T CB -0.154 68.684 68.868 -0.051 0.000 1.087 26 T HN 0.335 nan 8.240 nan 0.000 0.512 27 H N 0.449 119.496 119.070 -0.039 0.000 3.395 27 H HA -0.147 4.410 4.556 0.002 0.000 0.222 27 H C 0.312 175.634 175.328 -0.010 0.000 1.099 27 H CA 0.631 56.664 56.048 -0.025 0.000 1.182 27 H CB -1.371 28.378 29.762 -0.022 0.000 1.188 27 H HN 0.638 nan 8.280 nan 0.000 0.317 28 E N 1.371 121.636 120.200 0.109 0.000 2.398 28 E HA 0.144 4.495 4.350 0.002 0.000 0.263 28 E C 0.180 176.832 176.600 0.086 0.000 1.046 28 E CA -0.398 56.049 56.400 0.078 0.000 0.908 28 E CB 0.550 30.280 29.700 0.050 0.000 0.963 28 E HN 0.142 nan 8.360 nan 0.000 0.431 29 I N 5.087 125.695 120.570 0.064 0.000 2.365 29 I HA 0.162 4.333 4.170 0.002 0.000 0.291 29 I C 0.411 176.596 176.117 0.113 0.000 1.004 29 I CA -0.315 60.994 61.300 0.016 0.000 1.311 29 I CB 0.628 38.560 38.000 -0.113 0.000 1.401 29 I HN 0.375 nan 8.210 nan 0.000 0.491 30 V N 2.628 122.622 119.914 0.133 0.000 3.158 30 V HA 0.985 5.106 4.120 0.002 0.000 0.311 30 V C -0.320 175.949 176.094 0.292 0.000 1.181 30 V CA -1.091 61.359 62.300 0.251 0.000 1.054 30 V CB 1.624 33.582 31.823 0.225 0.000 1.085 30 V HN 0.781 nan 8.190 nan 0.000 0.446 31 A N 1.612 124.654 122.820 0.370 0.000 2.317 31 A HA 0.876 5.197 4.320 0.002 0.000 0.327 31 A C -0.711 177.029 177.584 0.261 0.000 1.178 31 A CA -0.689 51.560 52.037 0.354 0.000 0.817 31 A CB 0.760 19.961 19.000 0.335 0.000 1.189 31 A HN 0.930 nan 8.150 nan 0.000 0.489 32 L N 2.325 123.676 121.223 0.213 0.000 2.298 32 L HA 0.456 4.797 4.340 0.002 0.000 0.284 32 L C 0.147 177.171 176.870 0.255 0.000 1.013 32 L CA -0.478 54.452 54.840 0.150 0.000 0.824 32 L CB 1.663 43.737 42.059 0.025 0.000 1.221 32 L HN 0.793 nan 8.230 nan 0.000 0.418 33 K N 4.604 125.167 120.400 0.272 0.000 2.234 33 K HA 0.410 4.731 4.320 0.002 0.000 0.277 33 K C -0.598 176.120 176.600 0.197 0.000 1.038 33 K CA -0.647 55.779 56.287 0.231 0.000 0.888 33 K CB 0.887 33.542 32.500 0.258 0.000 1.091 33 K HN 0.513 nan 8.250 nan 0.000 0.467 34 R N 2.960 123.583 120.500 0.206 0.000 2.297 34 R HA 0.319 4.660 4.340 0.002 0.000 0.308 34 R C -0.888 175.517 176.300 0.174 0.000 1.029 34 R CA -0.753 55.455 56.100 0.180 0.000 0.929 34 R CB 1.609 32.034 30.300 0.209 0.000 1.046 34 R HN 0.325 nan 8.270 nan 0.000 0.461 35 V N 4.776 124.792 119.914 0.170 0.000 2.376 35 V HA 0.312 4.434 4.120 0.002 0.000 0.287 35 V C 0.433 176.607 176.094 0.132 0.000 1.015 35 V CA -0.857 61.554 62.300 0.186 0.000 0.834 35 V CB 1.582 33.546 31.823 0.235 0.000 1.001 35 V HN 0.601 nan 8.190 nan 0.000 0.428 36 R N 4.084 124.656 120.500 0.120 0.000 2.442 36 R HA 0.329 4.670 4.340 0.002 0.000 0.291 36 R C 0.527 176.873 176.300 0.076 0.000 1.069 36 R CA -0.191 55.965 56.100 0.093 0.000 1.022 36 R CB 0.975 31.326 30.300 0.084 0.000 0.976 36 R HN 0.659 nan 8.270 nan 0.000 0.443 37 L N 1.654 122.919 121.223 0.070 0.000 2.463 37 L HA -0.016 4.325 4.340 0.002 0.000 0.219 37 L C 0.735 177.632 176.870 0.046 0.000 1.088 37 L CA 0.535 55.407 54.840 0.053 0.000 0.849 37 L CB -0.032 42.067 42.059 0.066 0.000 1.012 37 L HN 0.610 nan 8.230 nan 0.000 0.468 38 D N -1.784 118.646 120.400 0.049 0.000 2.722 38 D HA 0.050 4.691 4.640 0.002 0.000 0.239 38 D C 0.208 176.530 176.300 0.037 0.000 1.249 38 D CA -0.414 53.610 54.000 0.040 0.000 0.830 38 D CB -0.274 40.550 40.800 0.040 0.000 1.025 38 D HN -0.059 nan 8.370 nan 0.000 0.486 39 D N 0.252 120.674 120.400 0.038 0.000 2.362 39 D HA -0.022 4.620 4.640 0.002 0.000 0.238 39 D C 0.570 176.888 176.300 0.029 0.000 1.212 39 D CA -0.153 53.870 54.000 0.037 0.000 0.902 39 D CB 1.285 42.110 40.800 0.042 0.000 1.180 39 D HN 0.072 nan 8.370 nan 0.000 0.445 40 D N -0.681 119.736 120.400 0.028 0.000 2.216 40 D HA -0.084 4.557 4.640 0.002 0.000 0.208 40 D C -0.208 176.105 176.300 0.021 0.000 0.960 40 D CA 0.316 54.330 54.000 0.023 0.000 0.861 40 D CB 0.245 41.059 40.800 0.023 0.000 0.985 40 D HN 0.370 nan 8.370 nan 0.000 0.493 41 D N 1.020 121.434 120.400 0.024 0.000 2.500 41 D HA 0.018 4.659 4.640 0.002 0.000 0.219 41 D C -0.563 175.749 176.300 0.020 0.000 1.137 41 D CA -0.385 53.628 54.000 0.022 0.000 0.946 41 D CB 0.184 40.999 40.800 0.026 0.000 1.022 41 D HN -0.061 nan 8.370 nan 0.000 0.518 42 E N 2.116 122.325 120.200 0.015 0.000 2.953 42 E HA 0.112 4.463 4.350 0.002 0.000 0.283 42 E C 1.013 177.616 176.600 0.004 0.000 0.931 42 E CA 1.564 57.969 56.400 0.008 0.000 0.979 42 E CB 0.812 30.516 29.700 0.006 0.000 0.976 42 E HN 0.800 nan 8.360 nan 0.000 0.486 43 G N 0.982 109.778 108.800 -0.006 0.000 2.083 43 G HA2 -0.299 3.662 3.960 0.002 0.000 0.199 43 G HA3 -0.299 3.662 3.960 0.002 0.000 0.199 43 G C 0.988 175.859 174.900 -0.049 0.000 2.367 43 G CA 0.093 45.181 45.100 -0.020 0.000 1.555 43 G HN 0.390 nan 8.290 nan 0.000 0.490 44 V N 2.636 122.525 119.914 -0.042 0.000 2.408 44 V HA -0.361 3.760 4.120 0.002 0.000 0.236 44 V C 0.573 176.558 176.094 -0.182 0.000 1.064 44 V CA 3.839 66.090 62.300 -0.081 0.000 1.095 44 V CB -2.221 29.627 31.823 0.041 0.000 0.921 44 V HN 0.558 nan 8.190 nan 0.000 0.474 45 P HA -0.165 nan 4.420 nan 0.000 0.216 45 P C 2.058 179.271 177.300 -0.146 0.000 1.153 45 P CA 2.252 65.291 63.100 -0.102 0.000 0.858 45 P CB -0.202 31.466 31.700 -0.052 0.000 0.789 46 S N -0.875 114.751 115.700 -0.124 0.000 2.372 46 S HA -0.194 4.278 4.470 0.002 0.000 0.227 46 S C 1.993 176.500 174.600 -0.155 0.000 1.044 46 S CA 2.225 60.358 58.200 -0.111 0.000 1.050 46 S CB -1.023 62.130 63.200 -0.078 0.000 0.901 46 S HN 0.111 nan 8.310 nan 0.000 0.447 47 S N 1.248 116.794 115.700 -0.256 0.000 2.414 47 S HA 0.213 4.684 4.470 0.002 0.000 0.227 47 S C 2.208 176.548 174.600 -0.433 0.000 1.022 47 S CA 0.759 58.767 58.200 -0.320 0.000 0.958 47 S CB -0.563 62.422 63.200 -0.360 0.000 0.797 47 S HN 0.698 nan 8.310 nan 0.000 0.493 48 A N 1.890 124.351 122.820 -0.598 0.000 1.902 48 A HA 0.033 4.355 4.320 0.002 0.000 0.217 48 A C 2.088 179.623 177.584 -0.082 0.000 1.181 48 A CA 1.061 52.902 52.037 -0.326 0.000 0.623 48 A CB -0.728 18.182 19.000 -0.150 0.000 0.818 48 A HN 0.444 nan 8.150 nan 0.000 0.443 49 L N -1.069 120.094 121.223 -0.100 0.000 2.093 49 L HA -0.158 4.183 4.340 0.002 0.000 0.208 49 L C 2.765 179.617 176.870 -0.030 0.000 1.085 49 L CA 1.708 56.516 54.840 -0.053 0.000 0.755 49 L CB -0.408 41.615 42.059 -0.060 0.000 0.904 49 L HN 0.511 nan 8.230 nan 0.000 0.435 50 R N 0.552 121.030 120.500 -0.037 0.000 2.092 50 R HA -0.212 4.130 4.340 0.002 0.000 0.231 50 R C 2.186 178.507 176.300 0.035 0.000 1.119 50 R CA 1.651 57.749 56.100 -0.004 0.000 0.970 50 R CB -0.131 30.164 30.300 -0.008 0.000 0.864 50 R HN 0.363 nan 8.270 nan 0.000 0.440 51 E N 0.529 120.764 120.200 0.059 0.000 2.051 51 E HA -0.201 4.151 4.350 0.002 0.000 0.192 51 E C 1.928 178.584 176.600 0.092 0.000 0.991 51 E CA 1.695 58.182 56.400 0.144 0.000 0.799 51 E CB -0.129 29.736 29.700 0.274 0.000 0.748 51 E HN 0.463 nan 8.360 nan 0.000 0.449 52 I N 0.607 121.213 120.570 0.060 0.000 2.163 52 I HA -0.381 3.791 4.170 0.002 0.000 0.243 52 I C 2.592 178.703 176.117 -0.010 0.000 1.085 52 I CA 0.947 62.253 61.300 0.010 0.000 1.347 52 I CB -0.335 37.660 38.000 -0.008 0.000 1.044 52 I HN 0.369 nan 8.210 nan 0.000 0.408 53 C N 0.488 119.785 119.300 -0.004 0.000 2.429 53 C HA -0.131 4.331 4.460 0.002 0.000 0.277 53 C C 2.743 177.725 174.990 -0.014 0.000 1.262 53 C CA 0.670 59.682 59.018 -0.009 0.000 1.733 53 C CB -0.953 26.785 27.740 -0.004 0.000 2.010 53 C HN 0.445 nan 8.230 nan 0.000 0.483 54 L N -0.356 120.863 121.223 -0.007 0.000 2.044 54 L HA -0.104 4.237 4.340 0.002 0.000 0.205 54 L C 2.455 179.266 176.870 -0.099 0.000 1.075 54 L CA 0.893 55.717 54.840 -0.027 0.000 0.747 54 L CB -0.641 41.431 42.059 0.022 0.000 0.903 54 L HN 0.238 nan 8.230 nan 0.000 0.435 55 L N 0.070 121.219 121.223 -0.123 0.000 2.201 55 L HA -0.154 4.188 4.340 0.002 0.000 0.212 55 L C 2.358 179.173 176.870 -0.092 0.000 1.105 55 L CA 1.597 56.336 54.840 -0.168 0.000 0.775 55 L CB -0.809 41.191 42.059 -0.098 0.000 0.913 55 L HN 0.153 nan 8.230 nan 0.000 0.440 56 K N -0.598 119.767 120.400 -0.059 0.000 2.280 56 K HA -0.117 4.204 4.320 0.002 0.000 0.202 56 K C 1.128 177.720 176.600 -0.012 0.000 1.047 56 K CA 0.830 57.096 56.287 -0.036 0.000 0.942 56 K CB 0.136 32.620 32.500 -0.027 0.000 0.739 56 K HN 0.202 nan 8.250 nan 0.000 0.457 57 E N -0.076 120.118 120.200 -0.010 0.000 2.501 57 E HA 0.132 4.483 4.350 0.002 0.000 0.201 57 E C -0.279 176.371 176.600 0.083 0.000 1.016 57 E CA 0.201 56.613 56.400 0.021 0.000 0.920 57 E CB 0.670 30.368 29.700 -0.003 0.000 1.023 57 E HN 0.195 nan 8.360 nan 0.000 0.474 58 L N 1.372 122.638 121.223 0.072 0.000 2.488 58 L HA 0.332 4.673 4.340 0.002 0.000 0.250 58 L C -0.437 176.483 176.870 0.084 0.000 1.280 58 L CA -0.231 54.725 54.840 0.192 0.000 0.929 58 L CB 0.799 42.860 42.059 0.004 0.000 1.200 58 L HN -0.343 nan 8.230 nan 0.000 0.495 59 K N 2.152 122.603 120.400 0.085 0.000 2.292 59 K HA 0.482 4.804 4.320 0.002 0.000 0.270 59 K C -0.782 175.634 176.600 -0.306 0.000 1.062 59 K CA -0.450 55.791 56.287 -0.077 0.000 0.916 59 K CB 1.163 33.643 32.500 -0.033 0.000 1.166 59 K HN 0.295 nan 8.250 nan 0.000 0.458 60 H N 2.303 121.109 119.070 -0.440 0.000 3.046 60 H HA 0.060 4.617 4.556 0.002 0.000 0.363 60 H C 0.176 175.324 175.328 -0.300 0.000 1.203 60 H CA -0.526 55.172 56.048 -0.584 0.000 1.169 60 H CB 1.654 30.855 29.762 -0.934 0.000 1.851 60 H HN 0.565 nan 8.280 nan 0.000 0.546 61 K N 1.911 121.934 120.400 -0.628 0.000 2.280 61 K HA -0.067 4.255 4.320 0.002 0.000 0.202 61 K C -0.031 176.506 176.600 -0.104 0.000 1.047 61 K CA 1.306 57.412 56.287 -0.301 0.000 0.942 61 K CB 0.197 32.514 32.500 -0.306 0.000 0.739 61 K HN 0.320 nan 8.250 nan 0.000 0.457 62 N N 0.719 119.480 118.700 0.101 0.000 2.251 62 N HA 0.209 4.951 4.740 0.002 0.000 0.217 62 N C -0.356 175.198 175.510 0.073 0.000 1.124 62 N CA 0.136 53.245 53.050 0.099 0.000 0.843 62 N CB 0.619 39.164 38.487 0.096 0.000 1.024 62 N HN 0.224 nan 8.380 nan 0.000 0.501 63 I N 0.686 121.300 120.570 0.075 0.000 2.433 63 I HA 0.166 4.337 4.170 0.002 0.000 0.292 63 I C 0.231 176.361 176.117 0.022 0.000 1.001 63 I CA -0.959 60.384 61.300 0.071 0.000 1.119 63 I CB 2.823 40.861 38.000 0.063 0.000 1.289 63 I HN -0.274 nan 8.210 nan 0.000 0.438 64 V N 6.367 126.308 119.914 0.046 0.000 2.617 64 V HA -0.006 4.116 4.120 0.002 0.000 0.304 64 V C 0.270 176.397 176.094 0.055 0.000 1.040 64 V CA 0.341 62.652 62.300 0.019 0.000 1.149 64 V CB 0.624 32.430 31.823 -0.029 0.000 0.914 64 V HN 0.672 nan 8.190 nan 0.000 0.487 65 R N 5.603 126.114 120.500 0.018 0.000 2.207 65 R HA 0.423 4.764 4.340 0.002 0.000 0.334 65 R C -0.908 175.302 176.300 -0.150 0.000 1.013 65 R CA -0.514 55.528 56.100 -0.097 0.000 0.858 65 R CB 0.815 30.981 30.300 -0.222 0.000 1.094 65 R HN 0.721 nan 8.270 nan 0.000 0.457 66 L N 4.903 126.032 121.223 -0.156 0.000 2.313 66 L HA 0.240 4.582 4.340 0.002 0.000 0.282 66 L C 0.197 176.883 176.870 -0.306 0.000 1.092 66 L CA 0.640 55.244 54.840 -0.393 0.000 0.831 66 L CB 0.547 42.400 42.059 -0.344 0.000 1.159 66 L HN 0.851 nan 8.230 nan 0.000 0.442 67 H N 1.760 120.736 119.070 -0.158 0.000 2.486 67 H HA 0.260 4.818 4.556 0.002 0.000 0.287 67 H C -0.216 175.066 175.328 -0.077 0.000 1.010 67 H CA 0.446 56.451 56.048 -0.072 0.000 1.324 67 H CB 0.615 30.368 29.762 -0.014 0.000 1.446 67 H HN 0.637 nan 8.280 nan 0.000 0.537 68 D N -1.092 119.295 120.400 -0.022 0.000 2.755 68 D HA 0.206 4.848 4.640 0.002 0.000 0.277 68 D C -1.684 174.568 176.300 -0.080 0.000 1.261 68 D CA -0.476 53.515 54.000 -0.014 0.000 0.759 68 D CB 1.810 42.649 40.800 0.064 0.000 1.279 68 D HN -0.164 nan 8.370 nan 0.000 0.420 69 V N 1.672 121.566 119.914 -0.033 0.000 2.612 69 V HA 0.525 4.646 4.120 0.002 0.000 0.301 69 V C -0.509 175.600 176.094 0.026 0.000 1.059 69 V CA -0.589 61.692 62.300 -0.032 0.000 0.886 69 V CB 1.615 33.415 31.823 -0.038 0.000 1.007 69 V HN 0.429 nan 8.190 nan 0.000 0.426 70 L N 4.073 125.324 121.223 0.046 0.000 2.334 70 L HA 0.600 4.942 4.340 0.002 0.000 0.276 70 L C -0.233 176.722 176.870 0.141 0.000 1.014 70 L CA -0.494 54.400 54.840 0.090 0.000 0.815 70 L CB 1.737 43.854 42.059 0.097 0.000 1.268 70 L HN 0.711 nan 8.230 nan 0.000 0.428 71 H N 2.678 121.762 119.070 0.023 0.000 2.718 71 H HA 0.605 5.162 4.556 0.002 0.000 0.295 71 H C -1.457 173.884 175.328 0.022 0.000 1.051 71 H CA -0.447 55.614 56.048 0.021 0.000 1.260 71 H CB 0.987 30.759 29.762 0.016 0.000 1.403 71 H HN 0.722 nan 8.280 nan 0.000 0.488 72 S N 3.400 119.104 115.700 0.007 0.000 2.537 72 S HA 0.257 4.728 4.470 0.002 0.000 0.270 72 S C -0.610 173.967 174.600 -0.039 0.000 1.142 72 S CA -0.624 57.521 58.200 -0.092 0.000 0.870 72 S CB 2.433 65.615 63.200 -0.030 0.000 1.112 72 S HN 1.017 nan 8.310 nan 0.000 0.466 73 D N 0.834 121.195 120.400 -0.065 0.000 3.824 73 D HA -0.223 4.418 4.640 0.002 0.000 0.275 73 D C -0.540 175.774 176.300 0.023 0.000 2.108 73 D CA 0.993 54.982 54.000 -0.019 0.000 1.125 73 D CB -0.074 40.728 40.800 0.003 0.000 0.951 73 D HN 0.440 nan 8.370 nan 0.000 1.140 74 K N 0.740 121.170 120.400 0.049 0.000 3.041 74 K HA 0.198 4.520 4.320 0.002 0.000 0.243 74 K C -0.395 176.268 176.600 0.106 0.000 1.167 74 K CA 0.280 56.617 56.287 0.083 0.000 1.235 74 K CB -0.807 31.730 32.500 0.061 0.000 1.205 74 K HN 0.462 nan 8.250 nan 0.000 0.448 75 K N -0.692 119.788 120.400 0.132 0.000 2.508 75 K HA 0.390 4.712 4.320 0.002 0.000 0.260 75 K C -1.051 175.657 176.600 0.179 0.000 0.949 75 K CA -1.132 55.236 56.287 0.135 0.000 0.834 75 K CB 1.394 33.954 32.500 0.100 0.000 1.365 75 K HN -0.190 nan 8.250 nan 0.000 0.437 76 L N 1.536 122.836 121.223 0.129 0.000 2.276 76 L HA 0.315 4.656 4.340 0.002 0.000 0.286 76 L C -0.587 176.342 176.870 0.099 0.000 1.061 76 L CA 0.373 55.275 54.840 0.103 0.000 0.807 76 L CB 1.461 43.556 42.059 0.060 0.000 1.177 76 L HN 0.751 nan 8.230 nan 0.000 0.429 77 T N 5.912 120.512 114.554 0.076 0.000 2.821 77 T HA 0.455 4.806 4.350 0.002 0.000 0.307 77 T C -0.047 174.648 174.700 -0.008 0.000 1.034 77 T CA -0.420 61.705 62.100 0.043 0.000 0.953 77 T CB 0.119 68.996 68.868 0.015 0.000 0.968 77 T HN 0.276 nan 8.240 nan 0.000 0.462 78 L N 3.807 125.031 121.223 0.002 0.000 2.313 78 L HA 0.442 4.783 4.340 0.002 0.000 0.282 78 L C -0.001 176.731 176.870 -0.230 0.000 1.092 78 L CA -0.882 53.868 54.840 -0.149 0.000 0.831 78 L CB 0.543 42.523 42.059 -0.130 0.000 1.159 78 L HN 0.279 nan 8.230 nan 0.000 0.442 79 V N 4.281 123.999 119.914 -0.326 0.000 2.364 79 V HA 0.380 4.501 4.120 0.002 0.000 0.272 79 V C -0.050 175.878 176.094 -0.276 0.000 1.036 79 V CA -0.196 61.974 62.300 -0.217 0.000 0.880 79 V CB 0.674 32.404 31.823 -0.155 0.000 0.991 79 V HN 0.399 nan 8.190 nan 0.000 0.460 80 F N 1.869 121.834 119.950 0.025 0.000 2.594 80 F HA 0.496 5.024 4.527 0.002 0.000 0.335 80 F C 0.800 176.644 175.800 0.073 0.000 1.058 80 F CA -1.134 56.841 58.000 -0.042 0.000 0.981 80 F CB 1.120 40.094 39.000 -0.043 0.000 1.289 80 F HN 0.613 nan 8.300 nan 0.000 0.490 81 E N 0.695 120.991 120.200 0.160 0.000 2.415 81 E HA 0.047 4.399 4.350 0.002 0.000 0.262 81 E C -1.186 175.566 176.600 0.253 0.000 1.038 81 E CA -0.321 56.247 56.400 0.280 0.000 0.921 81 E CB 0.696 30.485 29.700 0.148 0.000 0.950 81 E HN 0.512 nan 8.360 nan 0.000 0.438 82 F N 2.550 122.577 119.950 0.130 0.000 2.410 82 F HA 0.352 4.880 4.527 0.002 0.000 0.348 82 F C -0.904 174.918 175.800 0.037 0.000 1.106 82 F CA -0.649 57.398 58.000 0.079 0.000 1.163 82 F CB 0.709 39.759 39.000 0.084 0.000 1.129 82 F HN 0.486 nan 8.300 nan 0.000 0.516 83 C N 5.973 124.732 119.300 -0.901 0.000 2.455 83 C HA 0.269 4.730 4.460 0.002 0.000 0.320 83 C C 0.990 175.315 174.990 -1.109 0.000 1.226 83 C CA -0.672 57.888 59.018 -0.763 0.000 1.569 83 C CB 1.329 28.829 27.740 -0.401 0.000 2.200 83 C HN 0.878 nan 8.230 nan 0.000 0.491 84 D N 0.410 120.416 120.400 -0.656 0.000 2.178 84 D HA -0.058 4.584 4.640 0.002 0.000 0.202 84 D C 0.919 177.111 176.300 -0.179 0.000 0.974 84 D CA 1.379 55.196 54.000 -0.306 0.000 0.841 84 D CB 0.213 41.010 40.800 -0.006 0.000 0.953 84 D HN 0.827 nan 8.370 nan 0.000 0.478 85 Q N 0.113 119.800 119.800 -0.188 0.000 2.534 85 Q HA 0.321 4.662 4.340 0.002 0.000 0.290 85 Q C -1.895 174.009 176.000 -0.159 0.000 0.991 85 Q CA -1.022 54.714 55.803 -0.113 0.000 0.783 85 Q CB 1.748 30.481 28.738 -0.008 0.000 1.470 85 Q HN -0.040 nan 8.270 nan 0.000 0.406 86 D N 0.550 120.870 120.400 -0.133 0.000 2.385 86 D HA 0.177 4.819 4.640 0.002 0.000 0.254 86 D C 0.679 176.874 176.300 -0.175 0.000 1.053 86 D CA -0.888 53.007 54.000 -0.175 0.000 0.992 86 D CB 1.054 41.760 40.800 -0.157 0.000 1.145 86 D HN 0.524 nan 8.370 nan 0.000 0.523 87 L N 0.009 121.068 121.223 -0.273 0.000 2.131 87 L HA -0.080 4.261 4.340 0.002 0.000 0.210 87 L C 1.924 178.556 176.870 -0.396 0.000 1.092 87 L CA 1.829 56.420 54.840 -0.416 0.000 0.759 87 L CB -0.722 41.025 42.059 -0.520 0.000 0.903 87 L HN 0.389 nan 8.230 nan 0.000 0.435 88 K N 0.146 120.455 120.400 -0.151 0.000 2.032 88 K HA -0.213 4.109 4.320 0.002 0.000 0.209 88 K C 2.250 178.897 176.600 0.079 0.000 1.048 88 K CA 1.697 58.011 56.287 0.044 0.000 0.927 88 K CB -0.301 32.236 32.500 0.061 0.000 0.712 88 K HN 0.266 nan 8.250 nan 0.000 0.441 89 K N -1.099 119.320 120.400 0.031 0.000 2.097 89 K HA -0.170 4.151 4.320 0.002 0.000 0.205 89 K C 2.162 178.807 176.600 0.075 0.000 1.050 89 K CA 1.314 57.631 56.287 0.050 0.000 0.938 89 K CB -0.237 32.276 32.500 0.021 0.000 0.718 89 K HN 0.179 nan 8.250 nan 0.000 0.442 90 Y N 0.436 120.697 120.300 -0.064 0.000 2.181 90 Y HA -0.237 4.314 4.550 0.003 0.000 0.288 90 Y C 1.712 177.653 175.900 0.069 0.000 1.146 90 Y CA 1.813 59.891 58.100 -0.036 0.000 1.164 90 Y CB -0.330 38.063 38.460 -0.113 0.000 0.982 90 Y HN 0.026 nan 8.280 nan 0.000 0.515 91 F N 0.163 120.250 119.950 0.228 0.000 2.126 91 F HA -0.300 4.228 4.527 0.002 0.000 0.299 91 F C 2.218 178.032 175.800 0.023 0.000 1.096 91 F CA 0.970 59.050 58.000 0.134 0.000 1.255 91 F CB -0.252 38.827 39.000 0.132 0.000 0.997 91 F HN 0.097 nan 8.300 nan 0.000 0.479 92 D N -0.062 120.467 120.400 0.215 0.000 2.117 92 D HA -0.140 4.502 4.640 0.002 0.000 0.197 92 D C 2.253 178.567 176.300 0.025 0.000 0.987 92 D CA 1.360 55.419 54.000 0.098 0.000 0.829 92 D CB -0.432 40.415 40.800 0.078 0.000 0.961 92 D HN 0.096 nan 8.370 nan 0.000 0.460 93 S N -0.272 115.408 115.700 -0.033 0.000 2.442 93 S HA -0.118 4.353 4.470 0.002 0.000 0.236 93 S C 1.863 176.390 174.600 -0.122 0.000 1.007 93 S CA 1.017 59.160 58.200 -0.096 0.000 0.965 93 S CB -0.096 63.006 63.200 -0.163 0.000 0.773 93 S HN 0.540 nan 8.310 nan 0.000 0.504 94 C N 0.415 119.642 119.300 -0.122 0.000 2.859 94 C HA 0.598 5.059 4.460 0.002 0.000 0.256 94 C C 0.381 175.359 174.990 -0.021 0.000 1.660 94 C CA -0.919 58.036 59.018 -0.106 0.000 1.755 94 C CB -1.437 26.177 27.740 -0.209 0.000 3.127 94 C HN 0.416 nan 8.230 nan 0.000 0.494 95 N N 1.027 119.725 118.700 -0.002 0.000 2.741 95 N HA -0.131 4.610 4.740 0.002 0.000 0.250 95 N C 1.036 176.550 175.510 0.006 0.000 1.115 95 N CA 1.840 54.891 53.050 0.002 0.000 0.724 95 N CB -1.491 36.990 38.487 -0.010 0.000 1.090 95 N HN 1.990 nan 8.380 nan 0.000 0.558 96 G N -0.394 108.435 108.800 0.050 0.000 2.225 96 G HA2 -0.301 3.660 3.960 0.002 0.000 0.267 96 G HA3 -0.301 3.660 3.960 0.002 0.000 0.267 96 G C -0.365 174.544 174.900 0.015 0.000 1.024 96 G CA 0.532 45.644 45.100 0.020 0.000 0.784 96 G HN 0.752 nan 8.290 nan 0.000 0.507 97 D N -0.094 120.344 120.400 0.064 0.000 2.432 97 D HA 0.507 5.148 4.640 0.002 0.000 0.265 97 D C 0.079 176.430 176.300 0.085 0.000 1.160 97 D CA -0.600 53.425 54.000 0.042 0.000 0.911 97 D CB 0.305 41.111 40.800 0.010 0.000 1.052 97 D HN 0.038 nan 8.370 nan 0.000 0.508 98 L N 2.463 123.762 121.223 0.126 0.000 2.334 98 L HA 0.296 4.638 4.340 0.002 0.000 0.277 98 L C 0.858 177.768 176.870 0.066 0.000 1.075 98 L CA -0.409 54.513 54.840 0.136 0.000 0.804 98 L CB 1.114 43.288 42.059 0.191 0.000 1.174 98 L HN 0.320 nan 8.230 nan 0.000 0.438 99 D N 4.155 124.582 120.400 0.044 0.000 2.443 99 D HA -0.001 4.640 4.640 0.002 0.000 0.239 99 D C -1.739 174.575 176.300 0.024 0.000 1.136 99 D CA -1.042 52.973 54.000 0.025 0.000 0.879 99 D CB 1.728 42.538 40.800 0.016 0.000 1.195 99 D HN 0.310 nan 8.370 nan 0.000 0.443 100 P HA -0.128 nan 4.420 nan 0.000 0.219 100 P C 0.901 178.225 177.300 0.040 0.000 1.146 100 P CA 0.884 64.013 63.100 0.049 0.000 0.808 100 P CB 0.318 32.042 31.700 0.041 0.000 0.779 101 E N -0.809 119.406 120.200 0.025 0.000 2.107 101 E HA -0.055 4.296 4.350 0.002 0.000 0.191 101 E C 2.058 178.678 176.600 0.034 0.000 0.982 101 E CA 0.774 57.202 56.400 0.046 0.000 0.809 101 E CB -0.548 29.184 29.700 0.054 0.000 0.756 101 E HN 0.329 nan 8.360 nan 0.000 0.459 102 I N 0.391 120.925 120.570 -0.059 0.000 2.252 102 I HA -0.226 3.946 4.170 0.002 0.000 0.245 102 I C 2.352 178.276 176.117 -0.321 0.000 1.102 102 I CA 0.497 61.631 61.300 -0.276 0.000 1.385 102 I CB -0.248 37.553 38.000 -0.332 0.000 1.064 102 I HN -0.081 nan 8.210 nan 0.000 0.414 103 V N 1.314 121.179 119.914 -0.082 0.000 2.250 103 V HA -0.401 3.720 4.120 0.002 0.000 0.250 103 V C 2.550 178.768 176.094 0.207 0.000 1.060 103 V CA 2.450 64.818 62.300 0.112 0.000 1.030 103 V CB -0.810 31.145 31.823 0.219 0.000 0.643 103 V HN 0.453 nan 8.190 nan 0.000 0.445 104 K N -0.130 120.360 120.400 0.149 0.000 2.026 104 K HA -0.210 4.112 4.320 0.002 0.000 0.208 104 K C 2.506 179.144 176.600 0.063 0.000 1.048 104 K CA 1.782 58.093 56.287 0.041 0.000 0.929 104 K CB -0.410 31.832 32.500 -0.431 0.000 0.713 104 K HN 0.397 nan 8.250 nan 0.000 0.439 105 S N -0.318 115.477 115.700 0.158 0.000 2.374 105 S HA -0.151 4.320 4.470 0.002 0.000 0.227 105 S C 1.820 176.702 174.600 0.469 0.000 1.037 105 S CA 1.230 59.699 58.200 0.448 0.000 1.024 105 S CB -0.382 63.034 63.200 0.360 0.000 0.861 105 S HN 0.359 nan 8.310 nan 0.000 0.456 106 F N 1.000 121.042 119.950 0.153 0.000 2.163 106 F HA 0.141 4.669 4.527 0.002 0.000 0.297 106 F C 2.124 177.960 175.800 0.060 0.000 1.094 106 F CA 0.211 58.248 58.000 0.061 0.000 1.290 106 F CB -1.428 37.566 39.000 -0.010 0.000 1.017 106 F HN 0.264 nan 8.300 nan 0.000 0.483 107 L N -0.554 120.852 121.223 0.304 0.000 2.046 107 L HA -0.219 4.123 4.340 0.002 0.000 0.208 107 L C 2.334 179.277 176.870 0.122 0.000 1.077 107 L CA 1.505 56.436 54.840 0.152 0.000 0.747 107 L CB -1.207 40.846 42.059 -0.010 0.000 0.896 107 L HN 0.065 nan 8.230 nan 0.000 0.432 108 F N 0.217 120.151 119.950 -0.027 0.000 2.069 108 F HA -0.295 4.233 4.527 0.002 0.000 0.298 108 F C 2.504 178.195 175.800 -0.182 0.000 1.113 108 F CA 2.166 59.919 58.000 -0.412 0.000 1.214 108 F CB -0.355 38.431 39.000 -0.356 0.000 0.978 108 F HN 0.228 nan 8.300 nan 0.000 0.474 109 Q N -0.375 119.444 119.800 0.031 0.000 2.079 109 Q HA -0.191 4.150 4.340 0.002 0.000 0.200 109 Q C 2.184 178.103 176.000 -0.134 0.000 0.974 109 Q CA 1.573 57.347 55.803 -0.048 0.000 0.840 109 Q CB -0.539 28.246 28.738 0.078 0.000 0.898 109 Q HN 0.476 nan 8.270 nan 0.000 0.430 110 L N 0.853 122.012 121.223 -0.107 0.000 2.012 110 L HA -0.184 4.157 4.340 0.002 0.000 0.210 110 L C 1.922 178.677 176.870 -0.192 0.000 1.073 110 L CA 1.702 56.455 54.840 -0.145 0.000 0.748 110 L CB -0.470 41.520 42.059 -0.114 0.000 0.891 110 L HN 0.179 nan 8.230 nan 0.000 0.431 111 L N -0.777 120.308 121.223 -0.230 0.000 2.141 111 L HA -0.169 4.173 4.340 0.002 0.000 0.209 111 L C 2.655 179.342 176.870 -0.305 0.000 1.094 111 L CA 1.014 55.702 54.840 -0.254 0.000 0.763 111 L CB -0.718 41.189 42.059 -0.254 0.000 0.908 111 L HN 0.237 nan 8.230 nan 0.000 0.437 112 K N 0.242 120.406 120.400 -0.394 0.000 2.026 112 K HA -0.098 4.223 4.320 0.002 0.000 0.208 112 K C 2.141 178.540 176.600 -0.336 0.000 1.048 112 K CA 1.511 57.594 56.287 -0.339 0.000 0.929 112 K CB -0.604 31.720 32.500 -0.293 0.000 0.713 112 K HN 0.387 nan 8.250 nan 0.000 0.439 113 G N 1.556 110.194 108.800 -0.270 0.000 2.418 113 G HA2 -0.225 3.737 3.960 0.002 0.000 0.217 113 G HA3 -0.225 3.737 3.960 0.002 0.000 0.217 113 G C 1.514 176.294 174.900 -0.200 0.000 1.158 113 G CA 0.352 45.297 45.100 -0.259 0.000 0.771 113 G HN 0.109 nan 8.290 nan 0.000 0.545 114 L N 1.521 122.599 121.223 -0.243 0.000 2.056 114 L HA 0.190 4.531 4.340 0.002 0.000 0.207 114 L C 2.945 179.529 176.870 -0.477 0.000 1.078 114 L CA 1.926 56.545 54.840 -0.369 0.000 0.749 114 L CB -1.121 40.735 42.059 -0.338 0.000 0.901 114 L HN 0.207 nan 8.230 nan 0.000 0.433 115 G N -1.245 107.386 108.800 -0.281 0.000 2.476 115 G HA2 -0.385 3.576 3.960 0.002 0.000 0.218 115 G HA3 -0.385 3.576 3.960 0.002 0.000 0.218 115 G C 1.652 176.492 174.900 -0.101 0.000 1.164 115 G CA 1.032 46.040 45.100 -0.153 0.000 0.768 115 G HN 0.393 nan 8.290 nan 0.000 0.560 116 F N 1.191 120.965 119.950 -0.293 0.000 2.069 116 F HA -0.179 4.349 4.527 0.003 0.000 0.298 116 F C 2.941 178.672 175.800 -0.116 0.000 1.113 116 F CA 1.625 59.473 58.000 -0.254 0.000 1.214 116 F CB -0.641 38.044 39.000 -0.525 0.000 0.978 116 F HN 0.229 nan 8.300 nan 0.000 0.474 117 C N 0.052 119.353 119.300 0.002 0.000 2.393 117 C HA -0.269 4.193 4.460 0.002 0.000 0.276 117 C C 2.748 177.800 174.990 0.103 0.000 1.215 117 C CA 1.486 60.542 59.018 0.064 0.000 1.743 117 C CB -1.652 26.191 27.740 0.171 0.000 2.044 117 C HN 0.532 nan 8.230 nan 0.000 0.464 118 H N 1.089 120.204 119.070 0.075 0.000 2.387 118 H HA -0.084 4.473 4.556 0.002 0.000 0.299 118 H C 2.547 177.910 175.328 0.059 0.000 1.090 118 H CA 1.995 58.132 56.048 0.148 0.000 1.332 118 H CB -0.931 28.902 29.762 0.117 0.000 1.386 118 H HN 0.641 nan 8.280 nan 0.000 0.516 119 S N 0.526 116.254 115.700 0.046 0.000 2.474 119 S HA -0.056 4.415 4.470 0.002 0.000 0.235 119 S C 1.709 176.198 174.600 -0.186 0.000 0.997 119 S CA 0.473 58.631 58.200 -0.070 0.000 0.949 119 S CB 0.158 63.287 63.200 -0.118 0.000 0.766 119 S HN 0.123 nan 8.310 nan 0.000 0.517 120 R N 1.243 121.594 120.500 -0.250 0.000 2.359 120 R HA 0.307 4.649 4.340 0.002 0.000 0.231 120 R C -0.118 176.058 176.300 -0.207 0.000 0.913 120 R CA 0.073 56.011 56.100 -0.270 0.000 1.075 120 R CB -1.528 28.560 30.300 -0.353 0.000 1.087 120 R HN 0.564 nan 8.270 nan 0.000 0.515 121 N N -0.810 117.762 118.700 -0.213 0.000 2.783 121 N HA -0.146 4.596 4.740 0.002 0.000 0.247 121 N C -1.463 173.880 175.510 -0.279 0.000 1.089 121 N CA 0.657 53.345 53.050 -0.604 0.000 0.690 121 N CB -0.830 37.206 38.487 -0.751 0.000 0.991 121 N HN -0.083 nan 8.380 nan 0.000 0.552 122 V N 0.840 120.869 119.914 0.191 0.000 2.540 122 V HA 0.483 4.605 4.120 0.002 0.000 0.302 122 V C 0.388 176.791 176.094 0.516 0.000 1.035 122 V CA -0.750 61.751 62.300 0.334 0.000 0.873 122 V CB 1.925 33.892 31.823 0.241 0.000 0.992 122 V HN 0.109 nan 8.190 nan 0.000 0.428 123 L N 3.953 125.421 121.223 0.408 0.000 2.289 123 L HA 0.463 4.805 4.340 0.002 0.000 0.285 123 L C 1.386 178.369 176.870 0.189 0.000 1.049 123 L CA -0.551 54.436 54.840 0.245 0.000 0.804 123 L CB 0.995 43.074 42.059 0.033 0.000 1.195 123 L HN 0.756 nan 8.230 nan 0.000 0.428 124 H N 4.525 123.646 119.070 0.085 0.000 2.343 124 H HA 0.019 4.577 4.556 0.002 0.000 0.303 124 H C 0.789 176.046 175.328 -0.117 0.000 1.068 124 H CA 1.329 57.304 56.048 -0.122 0.000 1.359 124 H CB 0.541 30.150 29.762 -0.254 0.000 1.402 124 H HN 0.624 nan 8.280 nan 0.000 0.515 125 R N -0.373 120.171 120.500 0.073 0.000 3.977 125 R HA -0.186 4.155 4.340 0.002 0.000 0.428 125 R C -0.480 175.826 176.300 0.011 0.000 1.079 125 R CA 1.173 57.274 56.100 0.001 0.000 1.269 125 R CB -1.539 28.738 30.300 -0.038 0.000 1.856 125 R HN 0.332 nan 8.270 nan 0.000 0.551 126 D N 0.228 120.713 120.400 0.141 0.000 2.914 126 D HA 0.205 4.846 4.640 0.002 0.000 0.349 126 D C -0.548 175.800 176.300 0.079 0.000 1.540 126 D CA -0.235 53.806 54.000 0.069 0.000 0.778 126 D CB 0.376 41.150 40.800 -0.044 0.000 1.213 126 D HN 0.110 nan 8.370 nan 0.000 0.451 127 L N 2.183 123.410 121.223 0.008 0.000 2.500 127 L HA 0.199 4.541 4.340 0.002 0.000 0.272 127 L C 0.078 176.736 176.870 -0.353 0.000 1.149 127 L CA 0.655 55.364 54.840 -0.217 0.000 0.897 127 L CB -0.032 41.918 42.059 -0.183 0.000 1.178 127 L HN 0.152 nan 8.230 nan 0.000 0.473 128 K N 3.064 123.201 120.400 -0.438 0.000 2.607 128 K HA 0.422 4.743 4.320 0.002 0.000 0.287 128 K C -2.826 173.555 176.600 -0.366 0.000 0.996 128 K CA -1.531 54.326 56.287 -0.716 0.000 0.876 128 K CB 1.288 33.339 32.500 -0.749 0.000 1.496 128 K HN -0.061 nan 8.250 nan 0.000 0.415 129 P HA -0.238 nan 4.420 nan 0.000 0.218 129 P C 0.878 178.089 177.300 -0.150 0.000 1.148 129 P CA 1.348 64.376 63.100 -0.120 0.000 0.822 129 P CB 0.131 31.879 31.700 0.079 0.000 0.784 130 Q N -1.513 118.215 119.800 -0.120 0.000 2.488 130 Q HA -0.029 4.312 4.340 0.002 0.000 0.211 130 Q C 0.556 176.464 176.000 -0.153 0.000 0.967 130 Q CA 1.084 56.816 55.803 -0.119 0.000 0.926 130 Q CB -0.871 27.820 28.738 -0.079 0.000 0.992 130 Q HN 0.286 nan 8.270 nan 0.000 0.506 131 N N 0.231 118.825 118.700 -0.176 0.000 2.268 131 N HA 0.163 4.905 4.740 0.002 0.000 0.204 131 N C -0.918 174.464 175.510 -0.213 0.000 1.124 131 N CA 0.046 52.993 53.050 -0.171 0.000 0.838 131 N CB 0.489 38.900 38.487 -0.126 0.000 0.994 131 N HN 0.095 nan 8.380 nan 0.000 0.489 132 L N 1.298 122.379 121.223 -0.237 0.000 2.325 132 L HA 0.492 4.833 4.340 0.002 0.000 0.281 132 L C -0.365 176.326 176.870 -0.298 0.000 1.004 132 L CA -0.527 54.147 54.840 -0.277 0.000 0.823 132 L CB 1.472 43.347 42.059 -0.307 0.000 1.236 132 L HN -0.105 nan 8.230 nan 0.000 0.415 133 L N 4.490 125.541 121.223 -0.287 0.000 2.322 133 L HA 0.635 4.977 4.340 0.002 0.000 0.279 133 L C -0.553 176.113 176.870 -0.339 0.000 1.036 133 L CA -0.644 54.021 54.840 -0.291 0.000 0.807 133 L CB 1.908 43.811 42.059 -0.260 0.000 1.226 133 L HN 0.302 nan 8.230 nan 0.000 0.433 134 I N 1.926 122.297 120.570 -0.333 0.000 2.466 134 I HA 0.312 4.483 4.170 0.002 0.000 0.289 134 I C -0.172 175.828 176.117 -0.195 0.000 1.026 134 I CA -0.497 60.593 61.300 -0.350 0.000 1.078 134 I CB 1.601 39.328 38.000 -0.455 0.000 1.249 134 I HN 0.691 nan 8.210 nan 0.000 0.429 135 N N 3.970 122.590 118.700 -0.134 0.000 2.467 135 N HA 0.211 4.952 4.740 0.002 0.000 0.262 135 N C 1.173 176.695 175.510 0.019 0.000 1.234 135 N CA -0.543 52.474 53.050 -0.055 0.000 0.952 135 N CB 1.544 40.019 38.487 -0.020 0.000 1.158 135 N HN 0.465 nan 8.380 nan 0.000 0.463 136 R N 0.923 121.456 120.500 0.054 0.000 2.193 136 R HA -0.070 4.272 4.340 0.002 0.000 0.229 136 R C 0.473 176.827 176.300 0.089 0.000 1.110 136 R CA 1.022 57.176 56.100 0.091 0.000 0.988 136 R CB -0.044 30.314 30.300 0.097 0.000 0.871 136 R HN 0.569 nan 8.270 nan 0.000 0.458 137 N N -0.289 118.453 118.700 0.070 0.000 2.515 137 N HA -0.037 4.704 4.740 0.002 0.000 0.185 137 N C 0.892 176.452 175.510 0.082 0.000 1.109 137 N CA 1.201 54.290 53.050 0.065 0.000 0.903 137 N CB 0.676 39.191 38.487 0.047 0.000 0.969 137 N HN 0.469 nan 8.380 nan 0.000 0.450 138 G N 0.819 109.682 108.800 0.105 0.000 2.141 138 G HA2 -0.237 3.724 3.960 0.002 0.000 0.231 138 G HA3 -0.237 3.724 3.960 0.002 0.000 0.231 138 G C -0.346 174.647 174.900 0.156 0.000 0.984 138 G CA -0.312 44.896 45.100 0.179 0.000 0.660 138 G HN 0.392 nan 8.290 nan 0.000 0.525 139 E N -0.087 120.138 120.200 0.041 0.000 2.200 139 E HA 0.578 4.930 4.350 0.002 0.000 0.283 139 E C 0.101 176.627 176.600 -0.124 0.000 1.015 139 E CA -0.565 55.831 56.400 -0.006 0.000 0.819 139 E CB 1.991 31.683 29.700 -0.014 0.000 1.081 139 E HN 0.366 nan 8.360 nan 0.000 0.397 140 L N 3.075 124.198 121.223 -0.168 0.000 2.322 140 L HA 0.460 4.801 4.340 0.002 0.000 0.279 140 L C -1.024 175.734 176.870 -0.186 0.000 1.036 140 L CA -0.530 54.127 54.840 -0.306 0.000 0.807 140 L CB 0.712 42.507 42.059 -0.440 0.000 1.226 140 L HN 0.377 nan 8.230 nan 0.000 0.433 141 K N 4.233 124.514 120.400 -0.198 0.000 2.397 141 K HA 0.432 4.754 4.320 0.002 0.000 0.253 141 K C -1.289 175.233 176.600 -0.131 0.000 0.932 141 K CA -0.617 55.595 56.287 -0.124 0.000 0.795 141 K CB 2.048 34.488 32.500 -0.099 0.000 1.159 141 K HN 0.388 nan 8.250 nan 0.000 0.424 142 L N 2.750 123.929 121.223 -0.074 0.000 2.410 142 L HA 0.506 4.848 4.340 0.002 0.000 0.273 142 L C -0.581 176.349 176.870 0.100 0.000 1.152 142 L CA 0.758 55.547 54.840 -0.085 0.000 0.855 142 L CB 0.386 42.392 42.059 -0.087 0.000 1.129 142 L HN 0.816 nan 8.230 nan 0.000 0.463 143 A N 3.554 126.393 122.820 0.033 0.000 2.483 143 A HA 0.674 4.996 4.320 0.002 0.000 0.286 143 A C -0.410 177.265 177.584 0.152 0.000 1.207 143 A CA -0.614 51.497 52.037 0.124 0.000 0.764 143 A CB 0.857 19.797 19.000 -0.101 0.000 1.341 143 A HN 0.763 nan 8.150 nan 0.000 0.428 144 N N -0.891 117.890 118.700 0.136 0.000 2.621 144 N HA -0.134 4.607 4.740 0.002 0.000 0.269 144 N C -0.772 174.721 175.510 -0.029 0.000 1.154 144 N CA 0.674 53.758 53.050 0.057 0.000 0.696 144 N CB -1.075 37.381 38.487 -0.051 0.000 0.878 144 N HN 0.544 nan 8.380 nan 0.000 0.550 145 F N -0.244 119.703 119.950 -0.006 0.000 2.676 145 F HA 0.251 4.779 4.527 0.002 0.000 0.300 145 F C 2.151 177.920 175.800 -0.052 0.000 1.160 145 F CA 0.130 58.064 58.000 -0.111 0.000 1.401 145 F CB 0.105 39.107 39.000 0.002 0.000 1.037 145 F HN 0.413 nan 8.300 nan 0.000 0.522 146 G N -0.391 108.482 108.800 0.121 0.000 2.509 146 G HA2 -0.133 3.828 3.960 0.002 0.000 0.218 146 G HA3 -0.133 3.828 3.960 0.002 0.000 0.218 146 G C 1.383 176.295 174.900 0.020 0.000 1.124 146 G CA 0.573 45.762 45.100 0.147 0.000 0.776 146 G HN 0.218 nan 8.290 nan 0.000 0.547 147 L N 0.060 121.239 121.223 -0.074 0.000 2.766 147 L HA 0.463 4.804 4.340 0.002 0.000 0.242 147 L C 1.502 178.315 176.870 -0.097 0.000 1.136 147 L CA -0.520 54.271 54.840 -0.080 0.000 0.933 147 L CB -0.565 41.433 42.059 -0.102 0.000 1.241 147 L HN 0.195 nan 8.230 nan 0.000 0.522 148 A N 1.477 124.230 122.820 -0.113 0.000 2.313 148 A HA 0.623 4.945 4.320 0.002 0.000 0.261 148 A C 0.455 178.060 177.584 0.035 0.000 1.090 148 A CA -0.167 51.839 52.037 -0.053 0.000 0.807 148 A CB 0.513 19.550 19.000 0.062 0.000 1.055 148 A HN 0.438 nan 8.150 nan 0.000 0.492 149 R N -0.429 120.111 120.500 0.067 0.000 2.663 149 R HA 0.642 4.983 4.340 0.002 0.000 0.267 149 R C -0.588 175.786 176.300 0.124 0.000 1.038 149 R CA -0.234 55.907 56.100 0.069 0.000 0.886 149 R CB 1.020 31.327 30.300 0.011 0.000 1.249 149 R HN 1.162 nan 8.270 nan 0.000 0.463 150 A N 2.287 125.163 122.820 0.093 0.000 2.483 150 A HA 0.478 4.799 4.320 0.002 0.000 0.238 150 A C -0.407 177.258 177.584 0.135 0.000 1.070 150 A CA -0.022 52.056 52.037 0.068 0.000 0.770 150 A CB -0.224 18.779 19.000 0.003 0.000 1.008 150 A HN 0.625 nan 8.150 nan 0.000 0.497 151 F N -1.473 118.471 119.950 -0.010 0.000 2.629 151 F HA 0.805 5.334 4.527 0.002 0.000 0.316 151 F C 0.651 176.475 175.800 0.040 0.000 1.081 151 F CA -0.381 57.630 58.000 0.018 0.000 0.954 151 F CB 1.326 40.309 39.000 -0.028 0.000 1.337 151 F HN 1.221 nan 8.300 nan 0.000 0.474 152 G N 0.782 109.679 108.800 0.161 0.000 3.134 152 G HA2 -0.071 3.891 3.960 0.002 0.000 0.195 152 G HA3 -0.071 3.891 3.960 0.002 0.000 0.195 152 G C -0.133 174.810 174.900 0.072 0.000 1.054 152 G CA -0.240 44.885 45.100 0.042 0.000 0.828 152 G HN 0.770 nan 8.290 nan 0.000 0.462 153 I N 3.476 124.092 120.570 0.076 0.000 2.938 153 I HA 0.268 4.439 4.170 0.002 0.000 0.285 153 I C -1.476 174.673 176.117 0.054 0.000 1.182 153 I CA -1.394 59.938 61.300 0.052 0.000 1.388 153 I CB 0.873 38.901 38.000 0.047 0.000 1.390 153 I HN 0.032 nan 8.210 nan 0.000 0.600 154 P HA 0.198 nan 4.420 nan 0.000 0.282 154 P C -1.082 176.201 177.300 -0.028 0.000 1.274 154 P CA -0.040 63.057 63.100 -0.005 0.000 0.770 154 P CB 0.703 32.398 31.700 -0.009 0.000 0.867 155 V N 0.981 120.845 119.914 -0.082 0.000 2.925 155 V HA 0.473 4.594 4.120 0.002 0.000 0.311 155 V C 1.154 177.139 176.094 -0.182 0.000 1.104 155 V CA -1.080 61.146 62.300 -0.125 0.000 0.954 155 V CB 2.478 34.208 31.823 -0.155 0.000 1.022 155 V HN 0.298 nan 8.190 nan 0.000 0.427 156 R N 0.964 121.380 120.500 -0.140 0.000 2.148 156 R HA 0.195 4.537 4.340 0.002 0.000 0.227 156 R C 0.596 176.780 176.300 -0.192 0.000 1.103 156 R CA 1.635 57.655 56.100 -0.133 0.000 0.983 156 R CB -0.193 30.059 30.300 -0.080 0.000 0.874 156 R HN 1.075 nan 8.270 nan 0.000 0.451 157 C N -4.686 114.449 119.300 -0.276 0.000 3.176 157 C HA 0.415 4.876 4.460 0.002 0.000 0.343 157 C C -1.012 173.748 174.990 -0.385 0.000 1.332 157 C CA -1.856 56.954 59.018 -0.347 0.000 1.200 157 C CB 0.319 27.969 27.740 -0.149 0.000 1.440 157 C HN 0.220 nan 8.230 nan 0.000 0.458 158 Y N 0.150 120.376 120.300 -0.123 0.000 2.699 158 Y HA 0.670 5.221 4.550 0.002 0.000 0.326 158 Y C 1.121 177.029 175.900 0.012 0.000 1.141 158 Y CA -0.475 57.566 58.100 -0.100 0.000 1.246 158 Y CB 1.031 39.325 38.460 -0.277 0.000 1.426 158 Y HN 0.864 nan 8.280 nan 0.000 0.559 159 S N 0.452 116.313 115.700 0.268 0.000 2.488 159 S HA 0.220 4.691 4.470 0.002 0.000 0.278 159 S C 0.856 175.616 174.600 0.267 0.000 1.259 159 S CA -0.081 58.240 58.200 0.201 0.000 1.061 159 S CB 0.387 63.676 63.200 0.150 0.000 0.910 159 S HN 0.750 nan 8.310 nan 0.000 0.491 160 A N 3.974 126.911 122.820 0.195 0.000 2.248 160 A HA 0.074 4.396 4.320 0.002 0.000 0.210 160 A C 0.931 178.590 177.584 0.124 0.000 1.174 160 A CA 0.876 53.025 52.037 0.188 0.000 0.750 160 A CB -0.245 18.830 19.000 0.124 0.000 0.780 160 A HN 0.762 nan 8.150 nan 0.000 0.478 161 E N -0.046 120.217 120.200 0.105 0.000 3.037 161 E HA 0.441 4.792 4.350 0.002 0.000 0.220 161 E C -0.972 175.651 176.600 0.038 0.000 1.142 161 E CA -0.224 56.207 56.400 0.052 0.000 0.888 161 E CB 0.617 30.343 29.700 0.043 0.000 1.329 161 E HN 0.411 nan 8.360 nan 0.000 0.409 162 V N -0.362 119.558 119.914 0.011 0.000 2.969 162 V HA 0.815 4.937 4.120 0.002 0.000 0.304 162 V C -0.554 175.511 176.094 -0.048 0.000 1.192 162 V CA -1.130 61.164 62.300 -0.011 0.000 0.962 162 V CB 1.663 33.487 31.823 0.002 0.000 1.045 162 V HN 0.299 nan 8.190 nan 0.000 0.428 163 V N 0.807 120.705 119.914 -0.027 0.000 3.345 163 V HA -0.123 3.998 4.120 0.002 0.000 0.481 163 V C 0.431 176.540 176.094 0.024 0.000 0.682 163 V CA 0.461 62.766 62.300 0.009 0.000 2.024 163 V CB -1.678 30.159 31.823 0.022 0.000 2.475 163 V HN 1.426 nan 8.190 nan 0.000 0.501 164 T N 5.713 120.293 114.554 0.043 0.000 2.946 164 T HA 0.195 4.547 4.350 0.002 0.000 0.312 164 T C 1.201 175.934 174.700 0.054 0.000 1.066 164 T CA 0.525 62.632 62.100 0.011 0.000 1.138 164 T CB 0.736 69.616 68.868 0.020 0.000 1.014 164 T HN 1.051 nan 8.240 nan 0.000 0.544 165 L N 2.690 123.875 121.223 -0.064 0.000 2.021 165 L HA -0.123 4.219 4.340 0.002 0.000 0.215 165 L C 1.860 178.809 176.870 0.131 0.000 1.074 165 L CA 1.946 56.779 54.840 -0.010 0.000 0.760 165 L CB -0.614 41.418 42.059 -0.045 0.000 0.889 165 L HN 0.745 nan 8.230 nan 0.000 0.433 166 W N -1.268 120.012 121.300 -0.032 0.000 2.468 166 W HA -0.120 4.542 4.660 0.002 0.000 0.262 166 W C 1.648 177.939 176.519 -0.379 0.000 1.241 166 W CA 0.564 57.769 57.345 -0.232 0.000 1.232 166 W CB -1.059 28.161 29.460 -0.400 0.000 1.124 166 W HN 0.315 nan 8.180 nan 0.000 0.597 167 Y N -0.986 119.517 120.300 0.338 0.000 2.500 167 Y HA 0.253 4.805 4.550 0.002 0.000 0.246 167 Y C 1.261 177.348 175.900 0.312 0.000 1.146 167 Y CA -0.698 57.599 58.100 0.327 0.000 1.230 167 Y CB -0.196 38.389 38.460 0.209 0.000 1.214 167 Y HN -0.330 nan 8.280 nan 0.000 0.526 168 R N 3.238 123.876 120.500 0.231 0.000 2.340 168 R HA 0.233 4.574 4.340 0.002 0.000 0.300 168 R C -2.786 173.335 176.300 -0.298 0.000 1.069 168 R CA -1.677 54.426 56.100 0.006 0.000 0.984 168 R CB 0.518 30.787 30.300 -0.051 0.000 1.003 168 R HN -0.067 nan 8.270 nan 0.000 0.459 169 P HA 0.180 nan 4.420 nan 0.000 0.276 169 P C -2.432 174.360 177.300 -0.847 0.000 1.244 169 P CA -1.670 60.643 63.100 -1.311 0.000 0.801 169 P CB 0.747 31.944 31.700 -0.838 0.000 1.006 170 P HA -0.191 nan 4.420 nan 0.000 0.216 170 P C 1.143 178.380 177.300 -0.105 0.000 1.150 170 P CA 1.624 64.400 63.100 -0.540 0.000 0.837 170 P CB -0.211 31.327 31.700 -0.270 0.000 0.786 171 D N -0.655 119.832 120.400 0.145 0.000 2.117 171 D HA -0.099 4.543 4.640 0.002 0.000 0.198 171 D C 1.844 178.264 176.300 0.200 0.000 0.982 171 D CA 1.058 55.316 54.000 0.431 0.000 0.828 171 D CB -1.136 39.910 40.800 0.411 0.000 0.967 171 D HN 0.057 nan 8.370 nan 0.000 0.464 172 V N 1.123 121.037 119.914 -0.000 0.000 2.358 172 V HA -0.174 3.947 4.120 0.002 0.000 0.246 172 V C 2.811 178.879 176.094 -0.043 0.000 1.047 172 V CA 0.967 63.250 62.300 -0.028 0.000 1.035 172 V CB -0.564 31.152 31.823 -0.178 0.000 0.658 172 V HN 0.137 nan 8.190 nan 0.000 0.452 173 L N -1.260 119.863 121.223 -0.167 0.000 2.131 173 L HA -0.128 4.213 4.340 0.002 0.000 0.210 173 L C 2.070 178.884 176.870 -0.094 0.000 1.092 173 L CA 1.654 56.368 54.840 -0.210 0.000 0.759 173 L CB -0.471 41.331 42.059 -0.428 0.000 0.903 173 L HN 0.272 nan 8.230 nan 0.000 0.435 174 F N -0.340 119.610 119.950 0.001 0.000 2.773 174 F HA 0.146 4.674 4.527 0.002 0.000 0.304 174 F C 1.631 177.464 175.800 0.055 0.000 1.129 174 F CA 0.180 58.206 58.000 0.044 0.000 1.378 174 F CB 0.201 39.243 39.000 0.070 0.000 1.095 174 F HN 0.226 nan 8.300 nan 0.000 0.565 175 G N 0.947 109.872 108.800 0.209 0.000 2.137 175 G HA2 -0.220 3.741 3.960 0.002 0.000 0.237 175 G HA3 -0.220 3.741 3.960 0.002 0.000 0.237 175 G C 0.239 175.238 174.900 0.164 0.000 1.002 175 G CA -0.178 45.016 45.100 0.157 0.000 0.702 175 G HN 0.571 nan 8.290 nan 0.000 0.515 176 A N -0.190 122.751 122.820 0.202 0.000 2.548 176 A HA 0.504 4.826 4.320 0.002 0.000 0.247 176 A C 1.356 179.077 177.584 0.229 0.000 1.067 176 A CA 1.314 53.477 52.037 0.210 0.000 0.757 176 A CB 0.177 19.336 19.000 0.265 0.000 0.996 176 A HN 0.655 nan 8.150 nan 0.000 0.504 177 K N 2.230 122.712 120.400 0.138 0.000 2.314 177 K HA 0.225 4.547 4.320 0.002 0.000 0.198 177 K C -0.199 176.371 176.600 -0.050 0.000 1.045 177 K CA 0.498 56.834 56.287 0.081 0.000 0.988 177 K CB 0.004 32.511 32.500 0.011 0.000 0.783 177 K HN 0.620 nan 8.250 nan 0.000 0.484 178 L N 1.564 122.757 121.223 -0.051 0.000 2.346 178 L HA 0.454 4.795 4.340 0.002 0.000 0.276 178 L C -1.005 175.883 176.870 0.030 0.000 1.006 178 L CA -1.385 53.340 54.840 -0.193 0.000 0.817 178 L CB 1.210 43.166 42.059 -0.171 0.000 1.272 178 L HN 0.066 nan 8.230 nan 0.000 0.421 179 Y N 0.283 120.704 120.300 0.203 0.000 2.670 179 Y HA 0.774 5.326 4.550 0.002 0.000 0.334 179 Y C -0.335 175.581 175.900 0.027 0.000 1.185 179 Y CA -1.134 57.023 58.100 0.095 0.000 1.053 179 Y CB 1.043 39.539 38.460 0.059 0.000 1.298 179 Y HN 0.526 nan 8.280 nan 0.000 0.459 180 S N -1.270 114.493 115.700 0.105 0.000 2.894 180 S HA 0.327 4.799 4.470 0.002 0.000 0.298 180 S C 0.922 175.353 174.600 -0.282 0.000 1.054 180 S CA -0.056 58.026 58.200 -0.197 0.000 0.903 180 S CB 0.488 63.601 63.200 -0.146 0.000 1.356 180 S HN 1.126 nan 8.310 nan 0.000 0.626 181 T N -0.048 114.208 114.554 -0.497 0.000 2.946 181 T HA -0.132 4.220 4.350 0.002 0.000 0.271 181 T C 1.982 176.492 174.700 -0.317 0.000 1.104 181 T CA 1.670 63.389 62.100 -0.635 0.000 1.114 181 T CB -1.303 67.046 68.868 -0.865 0.000 0.867 181 T HN 0.828 nan 8.240 nan 0.000 0.513 182 S N 1.803 117.419 115.700 -0.140 0.000 2.387 182 S HA -0.154 4.318 4.470 0.002 0.000 0.230 182 S C 1.958 176.574 174.600 0.026 0.000 1.035 182 S CA 1.025 59.212 58.200 -0.023 0.000 1.014 182 S CB -0.998 62.201 63.200 -0.003 0.000 0.836 182 S HN 0.619 nan 8.310 nan 0.000 0.466 183 I N 1.937 122.495 120.570 -0.019 0.000 2.264 183 I HA -0.230 3.941 4.170 0.002 0.000 0.248 183 I C 1.496 177.650 176.117 0.062 0.000 1.111 183 I CA 2.076 63.346 61.300 -0.050 0.000 1.382 183 I CB -0.231 37.612 38.000 -0.261 0.000 1.060 183 I HN 0.202 nan 8.210 nan 0.000 0.418 184 D N 0.063 120.513 120.400 0.083 0.000 2.234 184 D HA -0.109 4.532 4.640 0.002 0.000 0.205 184 D C 2.185 178.581 176.300 0.160 0.000 0.962 184 D CA 0.912 55.002 54.000 0.149 0.000 0.855 184 D CB -0.046 40.910 40.800 0.260 0.000 0.951 184 D HN 0.306 nan 8.370 nan 0.000 0.500 185 M N -0.390 119.311 119.600 0.167 0.000 2.132 185 M HA -0.109 4.372 4.480 0.002 0.000 0.263 185 M C 2.091 178.474 176.300 0.138 0.000 1.065 185 M CA 0.749 56.130 55.300 0.136 0.000 1.122 185 M CB -1.291 31.380 32.600 0.118 0.000 1.365 185 M HN 0.280 nan 8.290 nan 0.000 0.411 186 W N 1.579 122.896 121.300 0.030 0.000 2.315 186 W HA -0.242 4.419 4.660 0.002 0.000 0.323 186 W C 2.079 178.656 176.519 0.096 0.000 1.233 186 W CA 2.260 59.631 57.345 0.044 0.000 1.267 186 W CB -0.639 28.825 29.460 0.007 0.000 1.160 186 W HN 0.232 nan 8.180 nan 0.000 0.474 187 S N 0.865 116.745 115.700 0.299 0.000 2.400 187 S HA -0.164 4.308 4.470 0.002 0.000 0.232 187 S C 2.033 176.705 174.600 0.119 0.000 1.025 187 S CA 1.614 59.972 58.200 0.263 0.000 0.993 187 S CB -0.766 62.566 63.200 0.220 0.000 0.808 187 S HN 0.397 nan 8.310 nan 0.000 0.478 188 A N 1.455 124.307 122.820 0.053 0.000 1.930 188 A HA 0.160 4.481 4.320 0.002 0.000 0.217 188 A C 2.313 179.909 177.584 0.021 0.000 1.175 188 A CA 1.496 53.541 52.037 0.014 0.000 0.627 188 A CB -1.250 17.743 19.000 -0.011 0.000 0.815 188 A HN 0.512 nan 8.150 nan 0.000 0.443 189 G N -0.694 108.078 108.800 -0.048 0.000 2.402 189 G HA2 -0.242 3.719 3.960 0.002 0.000 0.216 189 G HA3 -0.242 3.719 3.960 0.002 0.000 0.216 189 G C 1.573 176.411 174.900 -0.103 0.000 1.162 189 G CA 1.287 46.335 45.100 -0.086 0.000 0.777 189 G HN 0.512 nan 8.290 nan 0.000 0.539 190 C N 0.413 119.623 119.300 -0.150 0.000 2.401 190 C HA -0.032 4.429 4.460 0.002 0.000 0.276 190 C C 2.818 177.868 174.990 0.100 0.000 1.233 190 C CA 0.597 59.589 59.018 -0.043 0.000 1.753 190 C CB -1.026 26.787 27.740 0.122 0.000 2.029 190 C HN 0.470 nan 8.230 nan 0.000 0.478 191 I N -0.317 120.370 120.570 0.194 0.000 2.252 191 I HA -0.164 4.008 4.170 0.002 0.000 0.245 191 I C 2.448 178.717 176.117 0.254 0.000 1.102 191 I CA 1.259 62.698 61.300 0.233 0.000 1.385 191 I CB -0.534 37.557 38.000 0.151 0.000 1.064 191 I HN 0.209 nan 8.210 nan 0.000 0.414 192 F N 2.214 122.171 119.950 0.012 0.000 2.091 192 F HA -0.310 4.218 4.527 0.002 0.000 0.299 192 F C 2.495 178.260 175.800 -0.059 0.000 1.103 192 F CA 1.380 59.367 58.000 -0.021 0.000 1.228 192 F CB -0.914 38.026 39.000 -0.101 0.000 0.984 192 F HN 0.062 nan 8.300 nan 0.000 0.477 193 A N 0.067 122.833 122.820 -0.090 0.000 1.940 193 A HA -0.229 4.092 4.320 0.002 0.000 0.219 193 A C 2.149 179.625 177.584 -0.180 0.000 1.176 193 A CA 1.878 53.757 52.037 -0.264 0.000 0.631 193 A CB -0.835 17.971 19.000 -0.324 0.000 0.814 193 A HN 0.592 nan 8.150 nan 0.000 0.446 194 E N -0.607 119.560 120.200 -0.056 0.000 2.047 194 E HA -0.165 4.186 4.350 0.002 0.000 0.191 194 E C 1.831 178.386 176.600 -0.075 0.000 0.987 194 E CA 1.035 57.383 56.400 -0.087 0.000 0.799 194 E CB -0.297 29.452 29.700 0.081 0.000 0.752 194 E HN 0.408 nan 8.360 nan 0.000 0.449 195 L N 0.814 122.159 121.223 0.203 0.000 2.046 195 L HA -0.118 4.224 4.340 0.002 0.000 0.208 195 L C 2.265 179.210 176.870 0.125 0.000 1.077 195 L CA 1.751 56.786 54.840 0.326 0.000 0.747 195 L CB -1.087 41.225 42.059 0.422 0.000 0.896 195 L HN 0.069 nan 8.230 nan 0.000 0.432 196 A N -1.642 121.175 122.820 -0.005 0.000 2.235 196 A HA -0.032 4.289 4.320 0.002 0.000 0.208 196 A C 1.816 179.316 177.584 -0.141 0.000 1.172 196 A CA 0.950 52.918 52.037 -0.115 0.000 0.786 196 A CB -0.390 18.393 19.000 -0.361 0.000 0.804 196 A HN 0.518 nan 8.150 nan 0.000 0.479 197 N N -1.630 116.982 118.700 -0.146 0.000 3.327 197 N HA 0.390 5.132 4.740 0.002 0.000 0.196 197 N C 0.569 175.984 175.510 -0.160 0.000 1.296 197 N CA 1.296 54.248 53.050 -0.164 0.000 1.122 197 N CB 0.340 38.704 38.487 -0.205 0.000 1.279 197 N HN 0.188 nan 8.380 nan 0.000 0.559 198 A N -1.277 121.404 122.820 -0.232 0.000 2.574 198 A HA 0.524 4.846 4.320 0.002 0.000 0.246 198 A C 0.672 178.016 177.584 -0.400 0.000 1.025 198 A CA 0.596 52.497 52.037 -0.228 0.000 1.043 198 A CB -0.437 18.466 19.000 -0.162 0.000 1.177 198 A HN 0.915 nan 8.150 nan 0.000 0.526 199 G N 0.224 108.642 108.800 -0.636 0.000 2.198 199 G HA2 -0.236 3.726 3.960 0.002 0.000 0.260 199 G HA3 -0.236 3.726 3.960 0.002 0.000 0.260 199 G C 0.023 174.509 174.900 -0.689 0.000 1.025 199 G CA 0.432 44.744 45.100 -1.314 0.000 0.769 199 G HN 0.492 nan 8.290 nan 0.000 0.507 200 R N -0.265 120.010 120.500 -0.376 0.000 2.604 200 R HA 0.477 4.818 4.340 0.002 0.000 0.287 200 R C -2.518 173.653 176.300 -0.216 0.000 0.970 200 R CA -2.398 53.564 56.100 -0.231 0.000 0.946 200 R CB 0.647 30.817 30.300 -0.217 0.000 1.127 200 R HN 0.023 nan 8.270 nan 0.000 0.473 201 P HA -0.077 nan 4.420 nan 0.000 0.262 201 P C 0.867 177.923 177.300 -0.407 0.000 1.182 201 P CA -0.052 62.891 63.100 -0.262 0.000 0.761 201 P CB 0.468 31.913 31.700 -0.425 0.000 0.795 202 L N 4.254 125.198 121.223 -0.466 0.000 2.046 202 L HA 0.002 4.344 4.340 0.002 0.000 0.208 202 L C 0.553 176.953 176.870 -0.783 0.000 1.077 202 L CA 1.965 56.373 54.840 -0.719 0.000 0.747 202 L CB -0.561 40.876 42.059 -1.037 0.000 0.896 202 L HN 0.230 nan 8.230 nan 0.000 0.432 203 F N 1.055 120.805 119.950 -0.334 0.000 2.523 203 F HA 0.394 4.922 4.527 0.002 0.000 0.322 203 F C -2.070 173.414 175.800 -0.526 0.000 1.361 203 F CA -2.846 54.964 58.000 -0.317 0.000 1.151 203 F CB 0.173 39.071 39.000 -0.169 0.000 1.391 203 F HN 0.039 nan 8.300 nan 0.000 0.566 204 P HA 0.158 nan 4.420 nan 0.000 0.225 204 P C 0.580 177.583 177.300 -0.496 0.000 1.813 204 P CA 0.224 62.517 63.100 -1.346 0.000 1.013 204 P CB 0.417 31.388 31.700 -1.214 0.000 1.961 205 G N 1.950 110.693 108.800 -0.096 0.000 2.527 205 G HA2 -0.011 3.951 3.960 0.002 0.000 0.248 205 G HA3 -0.011 3.951 3.960 0.002 0.000 0.248 205 G C 0.709 175.771 174.900 0.271 0.000 1.231 205 G CA -0.547 44.609 45.100 0.093 0.000 0.838 205 G HN 0.299 nan 8.290 nan 0.000 0.570 206 N N -0.215 118.578 118.700 0.156 0.000 2.463 206 N HA 0.120 4.861 4.740 0.002 0.000 0.181 206 N C -0.236 175.337 175.510 0.105 0.000 1.078 206 N CA 0.710 53.853 53.050 0.155 0.000 0.902 206 N CB 0.280 38.825 38.487 0.097 0.000 0.970 206 N HN 0.752 nan 8.380 nan 0.000 0.451 207 D N -2.605 117.842 120.400 0.079 0.000 2.779 207 D HA 0.075 4.716 4.640 0.002 0.000 0.331 207 D C 0.543 176.856 176.300 0.022 0.000 1.331 207 D CA -0.738 53.288 54.000 0.044 0.000 0.866 207 D CB 0.710 41.531 40.800 0.035 0.000 1.409 207 D HN -0.298 nan 8.370 nan 0.000 0.486 208 V N -0.053 119.861 119.914 0.001 0.000 2.295 208 V HA -0.189 3.932 4.120 0.002 0.000 0.246 208 V C 1.921 177.985 176.094 -0.049 0.000 1.049 208 V CA 2.573 64.850 62.300 -0.039 0.000 1.024 208 V CB -0.849 30.959 31.823 -0.024 0.000 0.648 208 V HN 0.783 nan 8.190 nan 0.000 0.447 209 D N 0.018 120.437 120.400 0.031 0.000 2.084 209 D HA -0.238 4.404 4.640 0.002 0.000 0.194 209 D C 1.890 178.239 176.300 0.083 0.000 0.990 209 D CA 1.731 55.805 54.000 0.123 0.000 0.826 209 D CB -0.278 40.595 40.800 0.121 0.000 0.971 209 D HN 0.450 nan 8.370 nan 0.000 0.453 210 D N -0.832 119.592 120.400 0.040 0.000 2.133 210 D HA -0.223 4.418 4.640 0.002 0.000 0.195 210 D C 1.940 178.201 176.300 -0.065 0.000 0.997 210 D CA 1.280 55.287 54.000 0.012 0.000 0.840 210 D CB -0.249 40.567 40.800 0.026 0.000 0.947 210 D HN 0.151 nan 8.370 nan 0.000 0.452 211 Q N -0.131 119.613 119.800 -0.094 0.000 2.030 211 Q HA -0.083 4.259 4.340 0.002 0.000 0.204 211 Q C 2.280 178.026 176.000 -0.422 0.000 0.986 211 Q CA 1.394 57.088 55.803 -0.181 0.000 0.843 211 Q CB -0.479 28.178 28.738 -0.136 0.000 0.904 211 Q HN 0.412 nan 8.270 nan 0.000 0.420 212 L N 0.118 121.002 121.223 -0.566 0.000 2.012 212 L HA -0.251 4.091 4.340 0.002 0.000 0.210 212 L C 2.399 178.686 176.870 -0.973 0.000 1.073 212 L CA 1.748 55.947 54.840 -1.068 0.000 0.748 212 L CB -0.417 40.848 42.059 -1.324 0.000 0.891 212 L HN 0.189 nan 8.230 nan 0.000 0.431 213 K N -0.386 119.785 120.400 -0.383 0.000 2.063 213 K HA -0.200 4.121 4.320 0.002 0.000 0.208 213 K C 2.255 178.684 176.600 -0.285 0.000 1.048 213 K CA 1.455 57.673 56.287 -0.115 0.000 0.928 213 K CB -0.157 32.416 32.500 0.122 0.000 0.713 213 K HN 0.260 nan 8.250 nan 0.000 0.442 214 R N 0.430 120.764 120.500 -0.276 0.000 2.092 214 R HA -0.035 4.306 4.340 0.002 0.000 0.231 214 R C 2.304 178.441 176.300 -0.271 0.000 1.119 214 R CA 1.105 57.099 56.100 -0.178 0.000 0.970 214 R CB -0.256 30.029 30.300 -0.025 0.000 0.864 214 R HN 0.183 nan 8.270 nan 0.000 0.440 215 I N -0.005 120.154 120.570 -0.685 0.000 2.133 215 I HA -0.271 3.901 4.170 0.002 0.000 0.238 215 I C 1.788 177.779 176.117 -0.211 0.000 1.074 215 I CA 1.254 62.041 61.300 -0.855 0.000 1.342 215 I CB -0.273 37.152 38.000 -0.958 0.000 1.053 215 I HN 0.026 nan 8.210 nan 0.000 0.404 216 F N 0.894 120.706 119.950 -0.230 0.000 2.171 216 F HA -0.162 4.367 4.527 0.002 0.000 0.300 216 F C 2.635 178.317 175.800 -0.197 0.000 1.090 216 F CA 1.162 59.118 58.000 -0.072 0.000 1.293 216 F CB -1.166 37.910 39.000 0.126 0.000 1.013 216 F HN 0.040 nan 8.300 nan 0.000 0.486 217 R N 0.174 120.437 120.500 -0.394 0.000 2.096 217 R HA -0.165 4.176 4.340 0.002 0.000 0.235 217 R C 2.156 178.384 176.300 -0.121 0.000 1.127 217 R CA 1.167 56.897 56.100 -0.618 0.000 0.968 217 R CB -0.453 29.443 30.300 -0.673 0.000 0.861 217 R HN 0.305 nan 8.270 nan 0.000 0.440 218 L N -0.012 121.216 121.223 0.008 0.000 2.127 218 L HA 0.008 4.349 4.340 0.002 0.000 0.203 218 L C 1.454 178.398 176.870 0.122 0.000 1.080 218 L CA 1.436 56.335 54.840 0.098 0.000 0.768 218 L CB -0.033 42.157 42.059 0.217 0.000 0.924 218 L HN 0.160 nan 8.230 nan 0.000 0.444 219 L N -0.252 121.073 121.223 0.169 0.000 2.590 219 L HA 0.500 4.842 4.340 0.002 0.000 0.227 219 L C 0.810 177.782 176.870 0.170 0.000 1.099 219 L CA 0.611 55.558 54.840 0.179 0.000 0.872 219 L CB -0.769 41.436 42.059 0.244 0.000 1.088 219 L HN 0.360 nan 8.230 nan 0.000 0.479 220 G N -0.409 108.507 108.800 0.193 0.000 2.719 220 G HA2 -0.179 3.782 3.960 0.002 0.000 0.686 220 G HA3 -0.179 3.782 3.960 0.002 0.000 0.686 220 G C -0.201 174.796 174.900 0.162 0.000 1.201 220 G CA -0.509 44.704 45.100 0.189 0.000 0.768 220 G HN -0.009 nan 8.290 nan 0.000 0.629 221 T N 4.250 118.863 114.554 0.098 0.000 2.832 221 T HA 0.535 4.887 4.350 0.002 0.000 0.296 221 T C -1.865 172.747 174.700 -0.147 0.000 0.968 221 T CA -0.340 61.631 62.100 -0.216 0.000 1.107 221 T CB 1.291 70.081 68.868 -0.130 0.000 0.916 221 T HN 0.550 nan 8.240 nan 0.000 0.517 222 P HA 0.200 nan 4.420 nan 0.000 0.271 222 P C 0.371 177.690 177.300 0.033 0.000 1.216 222 P CA -0.431 62.697 63.100 0.046 0.000 0.771 222 P CB 0.280 32.155 31.700 0.291 0.000 0.864 223 T N -1.496 113.091 114.554 0.056 0.000 2.810 223 T HA 0.153 4.505 4.350 0.002 0.000 0.277 223 T C 1.185 175.913 174.700 0.046 0.000 0.973 223 T CA -0.447 61.672 62.100 0.031 0.000 0.949 223 T CB 0.742 69.626 68.868 0.027 0.000 1.075 223 T HN 0.482 nan 8.240 nan 0.000 0.537 224 E N -0.177 120.026 120.200 0.004 0.000 2.106 224 E HA -0.189 4.163 4.350 0.002 0.000 0.192 224 E C 1.941 178.558 176.600 0.028 0.000 0.984 224 E CA 1.183 57.572 56.400 -0.018 0.000 0.806 224 E CB -0.070 29.601 29.700 -0.048 0.000 0.750 224 E HN 0.842 nan 8.360 nan 0.000 0.458 225 E N -0.046 120.176 120.200 0.036 0.000 2.152 225 E HA -0.172 4.179 4.350 0.002 0.000 0.192 225 E C 1.966 178.610 176.600 0.074 0.000 0.983 225 E CA 1.012 57.439 56.400 0.045 0.000 0.818 225 E CB 0.169 29.888 29.700 0.032 0.000 0.758 225 E HN 0.379 nan 8.360 nan 0.000 0.467 226 Q N -1.256 118.603 119.800 0.099 0.000 2.331 226 Q HA -0.062 4.279 4.340 0.002 0.000 0.203 226 Q C 0.082 176.200 176.000 0.197 0.000 0.944 226 Q CA 0.356 56.227 55.803 0.115 0.000 0.892 226 Q CB 0.391 29.192 28.738 0.105 0.000 0.983 226 Q HN 0.246 nan 8.270 nan 0.000 0.482 227 W N 0.885 122.180 121.300 -0.009 0.000 1.752 227 W HA 0.335 4.996 4.660 0.002 0.000 0.308 227 W C -2.921 173.571 176.519 -0.045 0.000 0.978 227 W CA -2.637 54.702 57.345 -0.011 0.000 1.401 227 W CB 0.925 30.390 29.460 0.008 0.000 1.522 227 W HN -0.072 nan 8.180 nan 0.000 0.359 228 P HA -0.152 nan 4.420 nan 0.000 0.217 228 P C 1.647 178.902 177.300 -0.075 0.000 1.150 228 P CA 2.271 65.389 63.100 0.030 0.000 0.832 228 P CB 0.092 31.820 31.700 0.048 0.000 0.787 229 S N -2.420 113.267 115.700 -0.020 0.000 2.593 229 S HA 0.081 4.552 4.470 0.002 0.000 0.217 229 S C 1.772 176.119 174.600 -0.421 0.000 0.966 229 S CA -0.215 57.906 58.200 -0.131 0.000 0.914 229 S CB -1.078 62.135 63.200 0.022 0.000 0.776 229 S HN -0.036 nan 8.310 nan 0.000 0.523 230 M N 2.772 121.859 119.600 -0.855 0.000 2.082 230 M HA -0.165 4.316 4.480 0.002 0.000 0.258 230 M C 2.336 177.950 176.300 -1.142 0.000 1.071 230 M CA 2.423 56.905 55.300 -1.363 0.000 1.103 230 M CB -0.918 30.765 32.600 -1.529 0.000 1.307 230 M HN 0.623 nan 8.290 nan 0.000 0.409 231 T N -2.268 111.587 114.554 -1.164 0.000 3.155 231 T HA -0.075 4.277 4.350 0.002 0.000 0.264 231 T C 1.332 175.571 174.700 -0.768 0.000 1.160 231 T CA 0.999 62.177 62.100 -1.537 0.000 1.075 231 T CB -0.389 67.863 68.868 -1.026 0.000 0.921 231 T HN 0.484 nan 8.240 nan 0.000 0.533 232 K N -0.004 120.089 120.400 -0.511 0.000 2.367 232 K HA 0.350 4.671 4.320 0.002 0.000 0.194 232 K C 0.360 176.853 176.600 -0.177 0.000 1.027 232 K CA -0.233 55.895 56.287 -0.266 0.000 1.075 232 K CB 0.149 32.536 32.500 -0.188 0.000 0.845 232 K HN 0.394 nan 8.250 nan 0.000 0.529 233 L N 1.569 122.663 121.223 -0.216 0.000 2.467 233 L HA 0.033 4.374 4.340 0.002 0.000 0.270 233 L C -1.479 175.392 176.870 0.003 0.000 1.205 233 L CA -1.381 53.414 54.840 -0.075 0.000 0.828 233 L CB 0.230 42.257 42.059 -0.052 0.000 1.101 233 L HN -0.128 nan 8.230 nan 0.000 0.479 234 P HA -0.139 nan 4.420 nan 0.000 0.216 234 P C 0.177 177.521 177.300 0.073 0.000 1.150 234 P CA 1.304 64.434 63.100 0.050 0.000 0.837 234 P CB 0.205 31.939 31.700 0.057 0.000 0.786 235 D N -2.612 117.861 120.400 0.120 0.000 2.559 235 D HA 0.063 4.704 4.640 0.002 0.000 0.234 235 D C -0.046 176.365 176.300 0.186 0.000 1.226 235 D CA -0.468 53.618 54.000 0.144 0.000 0.830 235 D CB -0.443 40.452 40.800 0.159 0.000 1.028 235 D HN 0.172 nan 8.370 nan 0.000 0.492 236 Y N 2.961 123.217 120.300 -0.075 0.000 2.497 236 Y HA 0.085 4.636 4.550 0.003 0.000 0.334 236 Y C 0.275 176.112 175.900 -0.104 0.000 1.199 236 Y CA 0.019 57.914 58.100 -0.342 0.000 1.425 236 Y CB 0.551 38.684 38.460 -0.545 0.000 1.291 236 Y HN -0.159 nan 8.280 nan 0.000 0.562 237 K N 6.821 126.499 120.400 -1.203 0.000 2.527 237 K HA 0.540 4.861 4.320 0.002 0.000 0.260 237 K C -3.378 172.634 176.600 -0.981 0.000 0.937 237 K CA -2.145 53.673 56.287 -0.782 0.000 0.826 237 K CB 2.278 34.645 32.500 -0.221 0.000 1.359 237 K HN 0.287 nan 8.250 nan 0.000 0.434 238 P HA 0.068 nan 4.420 nan 0.000 0.267 238 P C -1.409 175.752 177.300 -0.232 0.000 1.205 238 P CA 0.165 63.139 63.100 -0.210 0.000 0.765 238 P CB 0.045 31.686 31.700 -0.097 0.000 0.828 239 Y N 3.600 123.926 120.300 0.043 0.000 2.528 239 Y HA 0.441 4.992 4.550 0.002 0.000 0.335 239 Y C -1.469 174.446 175.900 0.025 0.000 1.093 239 Y CA -2.101 56.084 58.100 0.142 0.000 1.134 239 Y CB 0.397 39.112 38.460 0.425 0.000 1.253 239 Y HN 0.358 nan 8.280 nan 0.000 0.478 240 P HA 0.113 nan 4.420 nan 0.000 0.270 240 P C -0.857 176.290 177.300 -0.255 0.000 1.223 240 P CA -0.133 62.836 63.100 -0.218 0.000 0.785 240 P CB 0.512 31.919 31.700 -0.489 0.000 0.923 241 M N 1.927 121.383 119.600 -0.240 0.000 2.151 241 M HA 0.234 4.715 4.480 0.002 0.000 0.349 241 M C -0.573 175.632 176.300 -0.158 0.000 1.284 241 M CA -0.509 54.716 55.300 -0.125 0.000 1.173 241 M CB -1.023 31.540 32.600 -0.063 0.000 1.469 241 M HN 0.293 nan 8.290 nan 0.000 0.439 242 Y N 4.327 124.673 120.300 0.078 0.000 2.301 242 Y HA 0.392 4.943 4.550 0.002 0.000 0.325 242 Y C -1.591 174.347 175.900 0.063 0.000 1.203 242 Y CA -1.796 56.356 58.100 0.086 0.000 1.255 242 Y CB 0.190 38.729 38.460 0.132 0.000 1.232 242 Y HN 0.478 nan 8.280 nan 0.000 0.501 243 P HA 0.101 nan 4.420 nan 0.000 0.274 243 P C -0.351 177.022 177.300 0.122 0.000 1.231 243 P CA -0.254 62.921 63.100 0.125 0.000 0.790 243 P CB 1.309 33.066 31.700 0.095 0.000 0.951 244 A N 1.862 124.736 122.820 0.090 0.000 2.259 244 A HA 0.019 4.340 4.320 0.002 0.000 0.208 244 A C 1.419 179.041 177.584 0.063 0.000 1.201 244 A CA 1.017 53.102 52.037 0.080 0.000 0.824 244 A CB -1.196 17.843 19.000 0.066 0.000 0.838 244 A HN 0.633 nan 8.150 nan 0.000 0.485 245 T N -3.678 110.911 114.554 0.059 0.000 3.122 245 T HA 0.144 4.495 4.350 0.002 0.000 0.250 245 T C 0.502 175.224 174.700 0.037 0.000 1.067 245 T CA 0.195 62.320 62.100 0.043 0.000 0.966 245 T CB -0.363 68.529 68.868 0.039 0.000 1.002 245 T HN 0.116 nan 8.240 nan 0.000 0.542 246 T N 2.956 117.537 114.554 0.044 0.000 2.832 246 T HA 0.375 4.727 4.350 0.002 0.000 0.296 246 T C 0.269 174.976 174.700 0.013 0.000 0.968 246 T CA -0.183 61.935 62.100 0.031 0.000 1.107 246 T CB 1.207 70.099 68.868 0.039 0.000 0.916 246 T HN 0.364 nan 8.240 nan 0.000 0.517 247 S N 2.588 118.288 115.700 -0.001 0.000 2.562 247 S HA 0.183 4.654 4.470 0.002 0.000 0.281 247 S C 1.268 175.847 174.600 -0.035 0.000 1.333 247 S CA -0.717 57.473 58.200 -0.017 0.000 1.052 247 S CB 0.059 63.246 63.200 -0.021 0.000 0.884 247 S HN 0.623 nan 8.310 nan 0.000 0.506 248 L N 5.105 126.298 121.223 -0.050 0.000 2.567 248 L HA 0.041 4.382 4.340 0.002 0.000 0.225 248 L C 2.003 178.811 176.870 -0.103 0.000 1.119 248 L CA 0.154 54.943 54.840 -0.084 0.000 0.871 248 L CB -0.413 41.587 42.059 -0.098 0.000 1.036 248 L HN 0.561 nan 8.230 nan 0.000 0.459 249 V N 0.573 120.440 119.914 -0.080 0.000 2.282 249 V HA -0.324 3.798 4.120 0.002 0.000 0.249 249 V C 2.028 178.067 176.094 -0.091 0.000 1.057 249 V CA 2.006 64.258 62.300 -0.080 0.000 1.032 249 V CB -0.519 31.270 31.823 -0.056 0.000 0.645 249 V HN 0.561 nan 8.190 nan 0.000 0.447 250 N N -0.500 118.148 118.700 -0.086 0.000 2.446 250 N HA -0.010 4.731 4.740 0.002 0.000 0.179 250 N C 1.556 176.995 175.510 -0.118 0.000 1.054 250 N CA 0.668 53.664 53.050 -0.090 0.000 0.905 250 N CB 0.145 38.587 38.487 -0.074 0.000 0.973 250 N HN 0.381 nan 8.380 nan 0.000 0.448 251 V N 0.391 120.223 119.914 -0.138 0.000 2.453 251 V HA -0.059 4.062 4.120 0.002 0.000 0.247 251 V C 1.124 177.091 176.094 -0.212 0.000 1.048 251 V CA 1.029 63.220 62.300 -0.180 0.000 1.049 251 V CB -0.210 31.498 31.823 -0.191 0.000 0.672 251 V HN 0.206 nan 8.190 nan 0.000 0.457 252 V N -2.388 117.400 119.914 -0.209 0.000 2.405 252 V HA 0.415 4.537 4.120 0.002 0.000 0.253 252 V C -1.574 174.410 176.094 -0.183 0.000 0.963 252 V CA -1.292 60.864 62.300 -0.240 0.000 1.003 252 V CB 0.698 32.308 31.823 -0.355 0.000 1.251 252 V HN 0.218 nan 8.190 nan 0.000 0.520 253 P HA -0.089 nan 4.420 nan 0.000 0.222 253 P C 1.084 178.336 177.300 -0.081 0.000 1.147 253 P CA 1.109 64.150 63.100 -0.099 0.000 0.790 253 P CB 0.308 31.957 31.700 -0.084 0.000 0.780 254 K N -1.036 119.313 120.400 -0.085 0.000 2.486 254 K HA 0.079 4.400 4.320 0.002 0.000 0.194 254 K C 0.592 177.176 176.600 -0.027 0.000 1.033 254 K CA 0.129 56.392 56.287 -0.041 0.000 1.004 254 K CB -0.161 32.330 32.500 -0.015 0.000 0.798 254 K HN 0.223 nan 8.250 nan 0.000 0.495 255 L N 2.224 123.401 121.223 -0.077 0.000 2.317 255 L HA 0.178 4.520 4.340 0.002 0.000 0.281 255 L C 0.313 177.157 176.870 -0.043 0.000 1.024 255 L CA -0.909 53.891 54.840 -0.067 0.000 0.810 255 L CB 1.314 43.240 42.059 -0.222 0.000 1.240 255 L HN 0.138 nan 8.230 nan 0.000 0.427 256 N N 2.048 120.754 118.700 0.010 0.000 2.431 256 N HA 0.335 5.076 4.740 0.002 0.000 0.289 256 N C 0.886 176.395 175.510 -0.002 0.000 1.277 256 N CA 0.058 53.112 53.050 0.007 0.000 0.972 256 N CB 0.085 38.590 38.487 0.030 0.000 1.143 256 N HN 0.528 nan 8.380 nan 0.000 0.578 257 A N -0.834 121.989 122.820 0.005 0.000 1.948 257 A HA -0.168 4.154 4.320 0.002 0.000 0.220 257 A C 1.997 179.601 177.584 0.033 0.000 1.177 257 A CA 2.207 54.247 52.037 0.006 0.000 0.636 257 A CB -1.650 17.356 19.000 0.010 0.000 0.815 257 A HN 0.794 nan 8.150 nan 0.000 0.449 258 T N -0.506 114.092 114.554 0.074 0.000 2.746 258 T HA -0.029 4.322 4.350 0.002 0.000 0.267 258 T C 1.935 176.724 174.700 0.148 0.000 1.039 258 T CA 1.476 63.668 62.100 0.153 0.000 1.142 258 T CB -0.509 68.460 68.868 0.169 0.000 0.866 258 T HN 0.597 nan 8.240 nan 0.000 0.444 259 G N 1.146 109.966 108.800 0.034 0.000 2.403 259 G HA2 -0.134 3.827 3.960 0.002 0.000 0.216 259 G HA3 -0.134 3.827 3.960 0.002 0.000 0.216 259 G C 1.717 176.456 174.900 -0.269 0.000 1.154 259 G CA 0.101 45.025 45.100 -0.294 0.000 0.784 259 G HN 0.393 nan 8.290 nan 0.000 0.538 260 R N 0.279 120.672 120.500 -0.179 0.000 2.073 260 R HA -0.073 4.268 4.340 0.002 0.000 0.234 260 R C 2.221 178.457 176.300 -0.107 0.000 1.134 260 R CA 1.316 57.313 56.100 -0.172 0.000 0.952 260 R CB -0.495 29.734 30.300 -0.117 0.000 0.850 260 R HN 0.356 nan 8.270 nan 0.000 0.433 261 D N 0.932 121.313 120.400 -0.032 0.000 2.126 261 D HA -0.210 4.432 4.640 0.002 0.000 0.190 261 D C 1.917 178.203 176.300 -0.023 0.000 1.001 261 D CA 1.326 55.347 54.000 0.035 0.000 0.841 261 D CB 0.080 40.976 40.800 0.160 0.000 0.949 261 D HN 0.033 nan 8.370 nan 0.000 0.446 262 L N 0.929 122.026 121.223 -0.210 0.000 2.042 262 L HA -0.170 4.172 4.340 0.002 0.000 0.210 262 L C 2.466 179.253 176.870 -0.139 0.000 1.076 262 L CA 1.386 55.959 54.840 -0.444 0.000 0.749 262 L CB -1.059 40.497 42.059 -0.839 0.000 0.893 262 L HN 0.160 nan 8.230 nan 0.000 0.432 263 L N -0.516 120.668 121.223 -0.065 0.000 2.017 263 L HA -0.249 4.092 4.340 0.002 0.000 0.208 263 L C 2.495 179.315 176.870 -0.084 0.000 1.073 263 L CA 1.868 56.678 54.840 -0.050 0.000 0.745 263 L CB -0.678 41.219 42.059 -0.271 0.000 0.894 263 L HN 0.448 nan 8.230 nan 0.000 0.432 264 Q N -0.792 118.963 119.800 -0.076 0.000 2.224 264 Q HA -0.154 4.188 4.340 0.002 0.000 0.203 264 Q C 1.903 177.896 176.000 -0.012 0.000 0.970 264 Q CA 1.341 57.122 55.803 -0.038 0.000 0.865 264 Q CB -0.248 28.480 28.738 -0.015 0.000 0.922 264 Q HN 0.611 nan 8.270 nan 0.000 0.445 265 N N 0.326 119.018 118.700 -0.014 0.000 2.309 265 N HA -0.090 4.652 4.740 0.002 0.000 0.182 265 N C 1.664 177.178 175.510 0.007 0.000 1.018 265 N CA 0.927 53.983 53.050 0.010 0.000 0.876 265 N CB 0.113 38.617 38.487 0.028 0.000 0.972 265 N HN 0.274 nan 8.380 nan 0.000 0.434 266 L N 0.404 121.613 121.223 -0.024 0.000 2.127 266 L HA 0.075 4.416 4.340 0.002 0.000 0.203 266 L C 1.227 178.059 176.870 -0.064 0.000 1.080 266 L CA 0.468 55.291 54.840 -0.029 0.000 0.768 266 L CB -0.055 41.975 42.059 -0.049 0.000 0.924 266 L HN 0.005 nan 8.230 nan 0.000 0.444 267 L N 1.204 122.335 121.223 -0.153 0.000 2.955 267 L HA 0.112 4.454 4.340 0.002 0.000 0.238 267 L C -0.064 176.875 176.870 0.116 0.000 1.359 267 L CA -0.127 54.532 54.840 -0.302 0.000 1.214 267 L CB -0.452 41.358 42.059 -0.415 0.000 1.600 267 L HN 0.043 nan 8.230 nan 0.000 0.442 268 K N -0.380 120.145 120.400 0.207 0.000 2.234 268 K HA 0.172 4.494 4.320 0.002 0.000 0.282 268 K C 0.824 177.568 176.600 0.241 0.000 1.039 268 K CA -0.235 56.160 56.287 0.180 0.000 0.928 268 K CB 1.950 34.485 32.500 0.059 0.000 1.039 268 K HN 0.203 nan 8.250 nan 0.000 0.470 269 C N 1.569 120.939 119.300 0.117 0.000 2.446 269 C HA -0.095 4.366 4.460 0.002 0.000 0.277 269 C C 1.426 175.956 174.990 -0.767 0.000 1.275 269 C CA 0.221 59.149 59.018 -0.150 0.000 1.727 269 C CB -0.764 27.032 27.740 0.094 0.000 2.010 269 C HN 0.813 nan 8.230 nan 0.000 0.486 270 N N 1.860 120.017 118.700 -0.905 0.000 2.431 270 N HA 0.040 4.782 4.740 0.002 0.000 0.265 270 N C -1.369 173.795 175.510 -0.577 0.000 1.184 270 N CA -0.975 51.285 53.050 -1.316 0.000 0.943 270 N CB 1.089 39.037 38.487 -0.898 0.000 1.080 270 N HN 0.233 nan 8.380 nan 0.000 0.477 271 P HA -0.159 nan 4.420 nan 0.000 0.218 271 P C 1.141 178.386 177.300 -0.092 0.000 1.148 271 P CA 0.972 63.977 63.100 -0.158 0.000 0.822 271 P CB 0.230 31.895 31.700 -0.059 0.000 0.784 272 V N 0.067 119.918 119.914 -0.105 0.000 2.970 272 V HA -0.135 3.987 4.120 0.002 0.000 0.260 272 V C 2.407 178.478 176.094 -0.038 0.000 1.100 272 V CA 1.540 63.815 62.300 -0.042 0.000 1.122 272 V CB -1.237 30.579 31.823 -0.012 0.000 0.721 272 V HN 0.187 nan 8.190 nan 0.000 0.483 273 Q N -0.665 119.093 119.800 -0.070 0.000 2.392 273 Q HA 0.131 4.473 4.340 0.002 0.000 0.203 273 Q C 0.847 176.844 176.000 -0.005 0.000 0.917 273 Q CA -0.130 55.652 55.803 -0.035 0.000 0.939 273 Q CB 0.303 29.009 28.738 -0.055 0.000 1.063 273 Q HN 0.550 nan 8.270 nan 0.000 0.516 274 R N 1.207 121.708 120.500 0.000 0.000 2.537 274 R HA 0.156 4.498 4.340 0.002 0.000 0.280 274 R C 0.001 176.326 176.300 0.042 0.000 1.058 274 R CA -0.093 56.030 56.100 0.039 0.000 1.057 274 R CB 0.559 30.899 30.300 0.066 0.000 0.973 274 R HN 0.167 nan 8.270 nan 0.000 0.438 275 I N 2.318 122.918 120.570 0.050 0.000 2.692 275 I HA -0.059 4.113 4.170 0.002 0.000 0.284 275 I C 0.508 176.665 176.117 0.067 0.000 1.159 275 I CA 0.365 61.701 61.300 0.060 0.000 1.423 275 I CB 0.778 38.817 38.000 0.065 0.000 1.380 275 I HN 0.745 nan 8.210 nan 0.000 0.580 276 S N 5.719 121.464 115.700 0.074 0.000 2.632 276 S HA 0.387 4.858 4.470 0.002 0.000 0.267 276 S C 1.103 175.763 174.600 0.100 0.000 1.276 276 S CA -0.190 58.065 58.200 0.092 0.000 0.998 276 S CB 1.614 64.867 63.200 0.088 0.000 0.953 276 S HN 0.819 nan 8.310 nan 0.000 0.547 277 A N 0.702 123.599 122.820 0.129 0.000 1.908 277 A HA -0.161 4.160 4.320 0.002 0.000 0.218 277 A C 2.156 179.764 177.584 0.040 0.000 1.181 277 A CA 1.902 53.977 52.037 0.063 0.000 0.627 277 A CB -1.287 17.725 19.000 0.020 0.000 0.818 277 A HN 1.042 nan 8.150 nan 0.000 0.445 278 E N 0.008 120.243 120.200 0.059 0.000 2.077 278 E HA -0.240 4.111 4.350 0.002 0.000 0.193 278 E C 1.824 178.473 176.600 0.081 0.000 0.989 278 E CA 1.442 57.874 56.400 0.052 0.000 0.800 278 E CB -0.232 29.504 29.700 0.060 0.000 0.746 278 E HN 0.746 nan 8.360 nan 0.000 0.452 279 E N 0.468 120.726 120.200 0.095 0.000 2.077 279 E HA -0.172 4.179 4.350 0.002 0.000 0.193 279 E C 2.119 178.819 176.600 0.167 0.000 0.989 279 E CA 0.975 57.446 56.400 0.119 0.000 0.800 279 E CB -0.190 29.575 29.700 0.107 0.000 0.746 279 E HN 0.410 nan 8.360 nan 0.000 0.452 280 A N 1.212 124.124 122.820 0.152 0.000 1.933 280 A HA -0.151 4.170 4.320 0.002 0.000 0.218 280 A C 2.150 179.939 177.584 0.342 0.000 1.175 280 A CA 1.037 53.196 52.037 0.204 0.000 0.628 280 A CB -0.598 18.479 19.000 0.128 0.000 0.814 280 A HN 0.152 nan 8.150 nan 0.000 0.444 281 L N -1.081 120.264 121.223 0.203 0.000 2.362 281 L HA -0.159 4.183 4.340 0.002 0.000 0.219 281 L C 2.274 179.334 176.870 0.316 0.000 1.134 281 L CA 0.948 55.887 54.840 0.166 0.000 0.807 281 L CB -0.253 41.773 42.059 -0.055 0.000 0.927 281 L HN 0.493 nan 8.230 nan 0.000 0.447 282 Q N -1.978 117.992 119.800 0.283 0.000 2.282 282 Q HA 0.045 4.386 4.340 0.002 0.000 0.206 282 Q C 0.507 176.668 176.000 0.268 0.000 0.878 282 Q CA -0.198 55.749 55.803 0.241 0.000 0.944 282 Q CB 0.321 29.154 28.738 0.158 0.000 1.100 282 Q HN 0.377 nan 8.270 nan 0.000 0.509 283 H N 1.591 120.808 119.070 0.245 0.000 2.871 283 H HA -0.004 4.553 4.556 0.002 0.000 0.355 283 H C -1.752 173.675 175.328 0.165 0.000 1.092 283 H CA -1.124 55.032 56.048 0.181 0.000 1.420 283 H CB 1.255 31.113 29.762 0.160 0.000 1.400 283 H HN -0.073 nan 8.280 nan 0.000 0.604 284 P HA -0.183 nan 4.420 nan 0.000 0.219 284 P C 1.206 178.575 177.300 0.115 0.000 1.146 284 P CA 1.081 64.151 63.100 -0.050 0.000 0.808 284 P CB -0.291 31.301 31.700 -0.181 0.000 0.779 285 Y N -0.332 120.066 120.300 0.162 0.000 2.298 285 Y HA -0.181 4.370 4.550 0.002 0.000 0.287 285 Y C 1.255 176.946 175.900 -0.348 0.000 1.164 285 Y CA 1.507 59.520 58.100 -0.146 0.000 1.229 285 Y CB -0.716 37.524 38.460 -0.366 0.000 0.977 285 Y HN -0.140 nan 8.280 nan 0.000 0.538 286 F N -1.602 118.381 119.950 0.055 0.000 2.641 286 F HA 0.226 4.755 4.527 0.002 0.000 0.302 286 F C 2.240 178.036 175.800 -0.007 0.000 1.098 286 F CA 0.319 58.253 58.000 -0.109 0.000 1.318 286 F CB -0.563 38.488 39.000 0.085 0.000 1.035 286 F HN -0.097 nan 8.300 nan 0.000 0.551 287 S N -0.134 115.650 115.700 0.139 0.000 2.370 287 S HA -0.167 4.304 4.470 0.002 0.000 0.226 287 S C 1.824 176.484 174.600 0.100 0.000 1.033 287 S CA 1.923 60.192 58.200 0.116 0.000 1.011 287 S CB -0.057 63.179 63.200 0.060 0.000 0.852 287 S HN 0.328 nan 8.310 nan 0.000 0.457 288 D N -1.121 119.328 120.400 0.081 0.000 2.435 288 D HA 0.209 4.851 4.640 0.002 0.000 0.257 288 D C 0.744 177.113 176.300 0.115 0.000 1.290 288 D CA 0.382 54.423 54.000 0.068 0.000 0.994 288 D CB -0.313 40.509 40.800 0.037 0.000 1.014 288 D HN 0.253 nan 8.370 nan 0.000 0.378 289 F N -0.382 119.499 119.950 -0.114 0.000 2.044 289 F HA -0.399 4.129 4.527 0.002 0.000 0.285 289 F C 1.002 176.694 175.800 -0.180 0.000 0.130 289 F CA -0.121 57.773 58.000 -0.178 0.000 0.824 289 F CB -0.751 38.095 39.000 -0.256 0.000 3.705 289 F HN 0.314 nan 8.300 nan 0.000 0.324 290 C N -1.069 117.570 119.300 -1.102 0.000 3.115 290 C HA 0.201 4.663 4.460 0.002 0.000 0.281 290 C C -1.188 173.474 174.990 -0.546 0.000 2.312 290 C CA 1.072 59.664 59.018 -0.710 0.000 1.650 290 C CB -0.493 26.868 27.740 -0.631 0.000 1.514 290 C HN 0.707 nan 8.230 nan 0.000 0.707 291 P HA -0.039 nan 4.420 nan 0.000 0.224 291 P C -2.016 175.301 177.300 0.028 0.000 1.138 291 P CA 1.396 64.366 63.100 -0.217 0.000 0.780 291 P CB -1.603 30.074 31.700 -0.039 0.000 0.755 292 P HA 0.000 nan 4.420 nan 0.000 0.216 292 P CA 0.000 63.191 63.100 0.152 0.000 0.800 292 P CB 0.000 31.768 31.700 0.114 0.000 0.726