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 2av1_1_A DATA FIRST_RESID 1 DATA SEQUENCE GSHSMRYFFT SVSRPGRGEP RFIAVGYVDD TQFVRFDSDA ASQRMEPRAP DATA SEQUENCE WIEQEGPEYW DGQTRAVKAH SQTHRVDLGT LRGYYNQSEA GSHTVQRMYG DATA SEQUENCE cDVGSDWRFL RGYHQYAYDG KDYIALKEDL RSWTAADMAA QTTKHKWEAA DATA SEQUENCE HVAEQLRAYL EGTcVEWLRR YLENGKETLQ RTDAPKTHMT HHAVSDHEAT DATA SEQUENCE LRcWALSFYP AEITLTWQRD GEDQTQDTEL VETRPAGDGT FQKWAAVVVP DATA SEQUENCE SGQEQRYTcH VQHEGLPKPL TLRWE 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 G HA2 0.000 nan 3.960 nan 0.000 0.244 1 G HA3 0.000 3.886 3.960 -0.123 0.000 0.244 1 G C 0.000 174.852 174.900 -0.080 0.000 0.946 1 G CA 0.000 45.111 45.100 0.018 0.000 0.502 2 S N -0.442 115.139 115.700 -0.197 0.000 2.576 2 S HA 0.611 5.007 4.470 -0.123 0.000 0.276 2 S C -0.410 173.870 174.600 -0.534 0.000 1.339 2 S CA -0.316 57.754 58.200 -0.216 0.000 1.039 2 S CB 0.093 63.216 63.200 -0.128 0.000 0.902 2 S HN 0.507 nan 8.310 nan 0.000 0.516 3 H N 0.304 119.332 119.070 -0.069 0.000 2.985 3 H HA 0.561 5.041 4.556 -0.126 0.000 0.360 3 H C -0.769 174.523 175.328 -0.060 0.000 1.221 3 H CA -0.693 55.298 56.048 -0.095 0.000 1.121 3 H CB 1.731 31.352 29.762 -0.234 0.000 1.854 3 H HN 0.683 nan 8.280 nan 0.000 0.551 4 S N 0.785 116.555 115.700 0.117 0.000 2.579 4 S HA 0.634 5.031 4.470 -0.123 0.000 0.272 4 S C -0.798 173.884 174.600 0.137 0.000 1.141 4 S CA -0.947 57.319 58.200 0.110 0.000 0.843 4 S CB 2.825 66.085 63.200 0.099 0.000 1.122 4 S HN 0.603 nan 8.310 nan 0.000 0.468 5 M N 2.072 121.767 119.600 0.159 0.000 2.395 5 M HA 0.656 5.063 4.480 -0.123 0.000 0.307 5 M C -1.587 174.800 176.300 0.146 0.000 1.091 5 M CA -0.368 55.045 55.300 0.188 0.000 0.919 5 M CB 1.589 34.335 32.600 0.244 0.000 1.662 5 M HN 0.796 nan 8.290 nan 0.000 0.440 6 R N 3.172 123.695 120.500 0.039 0.000 2.698 6 R HA 0.464 4.731 4.340 -0.123 0.000 0.275 6 R C -2.089 173.941 176.300 -0.451 0.000 1.001 6 R CA -0.618 55.368 56.100 -0.189 0.000 0.896 6 R CB 1.975 32.023 30.300 -0.420 0.000 1.218 6 R HN 0.704 nan 8.270 nan 0.000 0.462 7 Y N 0.996 121.023 120.300 -0.456 0.000 2.409 7 Y HA 0.537 5.017 4.550 -0.116 0.000 0.339 7 Y C -0.284 174.992 175.900 -1.040 0.000 1.033 7 Y CA -0.503 57.193 58.100 -0.674 0.000 1.094 7 Y CB 1.574 39.597 38.460 -0.728 0.000 1.210 7 Y HN 0.370 nan 8.280 nan 0.000 0.456 8 F N 3.067 122.646 119.950 -0.617 0.000 2.529 8 F HA 0.600 5.128 4.527 0.001 0.000 0.320 8 F C -1.251 174.109 175.800 -0.732 0.000 1.118 8 F CA -1.039 56.689 58.000 -0.452 0.000 0.915 8 F CB 1.282 40.166 39.000 -0.194 0.000 1.161 8 F HN 0.186 nan 8.300 nan 0.000 0.445 9 F N 0.539 120.561 119.950 0.119 0.000 2.540 9 F HA 0.670 5.133 4.527 -0.106 0.000 0.317 9 F C -0.186 175.651 175.800 0.062 0.000 1.104 9 F CA -0.876 57.120 58.000 -0.007 0.000 0.913 9 F CB 2.478 41.502 39.000 0.039 0.000 1.170 9 F HN 0.218 nan 8.300 nan 0.000 0.450 10 T N 1.248 115.867 114.554 0.108 0.000 2.879 10 T HA 0.507 4.783 4.350 -0.123 0.000 0.290 10 T C -1.030 173.804 174.700 0.223 0.000 0.993 10 T CA -0.808 61.395 62.100 0.171 0.000 0.975 10 T CB 1.730 70.638 68.868 0.068 0.000 0.981 10 T HN 0.525 nan 8.240 nan 0.000 0.439 11 S N 2.263 118.190 115.700 0.378 0.000 2.532 11 S HA 0.736 5.132 4.470 -0.123 0.000 0.299 11 S C -1.065 173.702 174.600 0.279 0.000 1.105 11 S CA -0.516 57.934 58.200 0.416 0.000 1.018 11 S CB 0.759 64.339 63.200 0.632 0.000 1.021 11 S HN 0.490 nan 8.310 nan 0.000 0.483 12 V N 4.752 124.792 119.914 0.209 0.000 2.483 12 V HA 0.490 4.536 4.120 -0.123 0.000 0.297 12 V C 0.150 176.322 176.094 0.129 0.000 1.027 12 V CA -0.866 61.519 62.300 0.143 0.000 0.855 12 V CB 1.715 33.591 31.823 0.089 0.000 0.995 12 V HN 0.990 nan 8.190 nan 0.000 0.424 13 S N 5.113 120.890 115.700 0.128 0.000 2.580 13 S HA 0.565 4.961 4.470 -0.123 0.000 0.274 13 S C -0.004 174.637 174.600 0.068 0.000 1.329 13 S CA -0.674 57.593 58.200 0.112 0.000 1.036 13 S CB 0.819 64.103 63.200 0.140 0.000 0.919 13 S HN 0.710 nan 8.310 nan 0.000 0.515 14 R N 1.403 121.939 120.500 0.060 0.000 2.644 14 R HA 0.291 4.558 4.340 -0.123 0.000 0.271 14 R C -3.046 173.274 176.300 0.034 0.000 1.687 14 R CA -1.559 54.563 56.100 0.037 0.000 1.655 14 R CB 0.936 31.259 30.300 0.038 0.000 1.285 14 R HN 0.461 nan 8.270 nan 0.000 0.643 15 P HA -0.047 nan 4.420 nan 0.000 0.260 15 P C 0.840 178.153 177.300 0.022 0.000 1.185 15 P CA 1.290 64.409 63.100 0.032 0.000 0.763 15 P CB 0.735 32.454 31.700 0.031 0.000 0.776 16 G N 3.501 112.314 108.800 0.022 0.000 2.179 16 G HA2 -0.309 3.577 3.960 -0.123 0.000 0.260 16 G HA3 -0.309 3.577 3.960 -0.123 0.000 0.260 16 G C 0.710 175.619 174.900 0.015 0.000 0.977 16 G CA -0.190 44.920 45.100 0.017 0.000 0.641 16 G HN 0.574 nan 8.290 nan 0.000 0.533 17 R N -0.197 120.314 120.500 0.018 0.000 2.642 17 R HA 0.487 4.754 4.340 -0.123 0.000 0.435 17 R C 1.125 177.438 176.300 0.023 0.000 1.046 17 R CA 0.463 56.573 56.100 0.017 0.000 1.103 17 R CB 0.740 31.049 30.300 0.014 0.000 1.425 17 R HN 1.462 nan 8.270 nan 0.000 0.586 18 G N 1.178 109.993 108.800 0.026 0.000 2.512 18 G HA2 -0.216 3.670 3.960 -0.123 0.000 0.210 18 G HA3 -0.216 3.670 3.960 -0.123 0.000 0.210 18 G C -0.762 174.162 174.900 0.041 0.000 1.295 18 G CA -0.872 44.246 45.100 0.030 0.000 0.934 18 G HN 0.115 nan 8.290 nan 0.000 0.554 19 E N 1.249 121.478 120.200 0.047 0.000 2.408 19 E HA 0.387 4.664 4.350 -0.123 0.000 0.259 19 E C -1.931 174.718 176.600 0.082 0.000 1.110 19 E CA -1.160 55.277 56.400 0.061 0.000 0.929 19 E CB -0.160 29.578 29.700 0.064 0.000 0.971 19 E HN 0.311 nan 8.360 nan 0.000 0.438 20 P HA 0.059 nan 4.420 nan 0.000 0.268 20 P C -0.274 177.126 177.300 0.167 0.000 1.205 20 P CA -0.206 62.975 63.100 0.135 0.000 0.771 20 P CB 0.451 32.249 31.700 0.164 0.000 0.858 21 R N 3.360 123.949 120.500 0.148 0.000 2.484 21 R HA 0.237 4.503 4.340 -0.123 0.000 0.293 21 R C -1.306 175.137 176.300 0.238 0.000 1.023 21 R CA 0.335 56.523 56.100 0.146 0.000 1.037 21 R CB -1.137 29.214 30.300 0.085 0.000 0.951 21 R HN 0.398 nan 8.270 nan 0.000 0.418 22 F N 6.502 126.519 119.950 0.111 0.000 2.518 22 F HA 0.567 5.027 4.527 -0.111 0.000 0.323 22 F C -1.301 174.598 175.800 0.164 0.000 1.129 22 F CA -1.049 57.047 58.000 0.160 0.000 0.920 22 F CB 1.172 40.290 39.000 0.197 0.000 1.160 22 F HN 0.312 nan 8.300 nan 0.000 0.440 23 I N 5.590 125.778 120.570 -0.635 0.000 2.533 23 I HA 0.632 4.728 4.170 -0.123 0.000 0.290 23 I C -0.695 175.023 176.117 -0.664 0.000 1.056 23 I CA -0.778 60.237 61.300 -0.475 0.000 1.057 23 I CB 1.419 39.294 38.000 -0.209 0.000 1.240 23 I HN 0.784 nan 8.210 nan 0.000 0.423 24 A N 6.284 128.853 122.820 -0.419 0.000 2.365 24 A HA 0.896 5.143 4.320 -0.123 0.000 0.318 24 A C -0.676 176.799 177.584 -0.181 0.000 1.091 24 A CA -0.546 51.310 52.037 -0.302 0.000 0.763 24 A CB 2.018 21.027 19.000 0.014 0.000 1.248 24 A HN 0.617 nan 8.150 nan 0.000 0.442 25 V N -0.707 119.088 119.914 -0.200 0.000 2.925 25 V HA 0.976 5.022 4.120 -0.123 0.000 0.311 25 V C 0.025 176.070 176.094 -0.082 0.000 1.104 25 V CA -0.101 62.136 62.300 -0.105 0.000 0.954 25 V CB 1.463 33.279 31.823 -0.012 0.000 1.022 25 V HN 1.509 nan 8.190 nan 0.000 0.427 26 G N 1.762 110.381 108.800 -0.303 0.000 2.452 26 G HA2 0.721 4.608 3.960 -0.123 0.000 0.324 26 G HA3 0.721 4.608 3.960 -0.123 0.000 0.324 26 G C -2.006 172.730 174.900 -0.273 0.000 1.214 26 G CA -0.676 44.094 45.100 -0.550 0.000 0.947 26 G HN 0.690 nan 8.290 nan 0.000 0.478 27 Y N 0.001 120.369 120.300 0.114 0.000 2.512 27 Y HA 0.557 5.069 4.550 -0.063 0.000 0.348 27 Y C -0.159 175.985 175.900 0.408 0.000 0.990 27 Y CA -0.768 57.557 58.100 0.376 0.000 1.033 27 Y CB 2.925 41.577 38.460 0.321 0.000 1.259 27 Y HN 0.384 nan 8.280 nan 0.000 0.461 28 V N 3.966 124.180 119.914 0.500 0.000 2.448 28 V HA 0.295 4.342 4.120 -0.123 0.000 0.295 28 V C -0.270 176.028 176.094 0.339 0.000 1.025 28 V CA -0.823 61.644 62.300 0.278 0.000 0.859 28 V CB 1.126 32.984 31.823 0.059 0.000 0.988 28 V HN 0.985 nan 8.190 nan 0.000 0.431 29 D N 3.370 123.938 120.400 0.280 0.000 3.740 29 D HA -0.246 4.320 4.640 -0.123 0.000 0.147 29 D C 0.446 176.946 176.300 0.333 0.000 0.885 29 D CA 1.867 56.022 54.000 0.259 0.000 1.051 29 D CB -0.282 40.693 40.800 0.292 0.000 0.480 29 D HN 0.717 nan 8.370 nan 0.000 0.469 30 D N 0.682 121.322 120.400 0.399 0.000 2.491 30 D HA 0.183 4.750 4.640 -0.123 0.000 0.228 30 D C -0.366 176.384 176.300 0.751 0.000 1.183 30 D CA 0.350 54.643 54.000 0.488 0.000 0.827 30 D CB 0.238 41.204 40.800 0.278 0.000 0.989 30 D HN 0.034 nan 8.370 nan 0.000 0.494 31 T N 0.807 115.761 114.554 0.668 0.000 2.786 31 T HA 0.181 4.457 4.350 -0.123 0.000 0.283 31 T C -0.024 174.834 174.700 0.264 0.000 0.992 31 T CA -0.537 61.847 62.100 0.474 0.000 0.954 31 T CB 2.472 71.585 68.868 0.409 0.000 0.934 31 T HN -0.043 nan 8.240 nan 0.000 0.440 32 Q N 2.245 121.959 119.800 -0.143 0.000 2.352 32 Q HA 0.308 4.575 4.340 -0.123 0.000 0.260 32 Q C -0.108 175.795 176.000 -0.162 0.000 0.976 32 Q CA -0.011 55.415 55.803 -0.628 0.000 0.881 32 Q CB 0.371 28.711 28.738 -0.664 0.000 1.235 32 Q HN 0.827 nan 8.270 nan 0.000 0.419 33 F N 1.760 121.496 119.950 -0.357 0.000 2.856 33 F HA 0.295 4.744 4.527 -0.131 0.000 0.338 33 F C -0.555 175.097 175.800 -0.247 0.000 1.005 33 F CA -0.394 57.369 58.000 -0.394 0.000 1.155 33 F CB 0.321 38.975 39.000 -0.576 0.000 1.010 33 F HN 0.186 nan 8.300 nan 0.000 0.587 34 V N 0.731 120.210 119.914 -0.725 0.000 3.078 34 V HA 0.893 4.939 4.120 -0.123 0.000 0.311 34 V C -0.935 175.008 176.094 -0.253 0.000 1.138 34 V CA -1.170 60.901 62.300 -0.381 0.000 1.007 34 V CB 1.919 33.553 31.823 -0.316 0.000 1.045 34 V HN 0.598 nan 8.190 nan 0.000 0.432 35 R N 1.639 122.091 120.500 -0.080 0.000 2.680 35 R HA 0.815 5.082 4.340 -0.123 0.000 0.269 35 R C -2.197 174.168 176.300 0.108 0.000 1.026 35 R CA -0.608 55.467 56.100 -0.041 0.000 0.889 35 R CB 1.947 32.190 30.300 -0.095 0.000 1.241 35 R HN 0.856 nan 8.270 nan 0.000 0.463 36 F N 1.716 121.634 119.950 -0.053 0.000 2.547 36 F HA 0.470 4.921 4.527 -0.127 0.000 0.316 36 F C -1.576 174.207 175.800 -0.029 0.000 1.121 36 F CA -0.646 57.357 58.000 0.006 0.000 0.911 36 F CB 2.290 41.355 39.000 0.109 0.000 1.179 36 F HN 0.774 nan 8.300 nan 0.000 0.443 37 D N 2.591 122.613 120.400 -0.630 0.000 2.593 37 D HA 0.206 4.773 4.640 -0.123 0.000 0.251 37 D C 0.443 176.363 176.300 -0.634 0.000 1.140 37 D CA -0.232 53.504 54.000 -0.440 0.000 0.855 37 D CB 2.018 42.664 40.800 -0.256 0.000 1.267 37 D HN 0.460 nan 8.370 nan 0.000 0.532 38 S N 2.363 117.918 115.700 -0.242 0.000 2.500 38 S HA -0.124 4.272 4.470 -0.123 0.000 0.239 38 S C 0.860 175.420 174.600 -0.067 0.000 0.989 38 S CA 0.667 58.836 58.200 -0.052 0.000 0.951 38 S CB 0.066 63.431 63.200 0.274 0.000 0.759 38 S HN 0.412 nan 8.310 nan 0.000 0.523 39 D N 1.535 121.877 120.400 -0.097 0.000 2.367 39 D HA 0.445 5.011 4.640 -0.123 0.000 0.207 39 D C 0.868 177.112 176.300 -0.094 0.000 1.034 39 D CA 0.435 54.396 54.000 -0.064 0.000 0.861 39 D CB 0.278 41.052 40.800 -0.044 0.000 0.943 39 D HN 0.569 nan 8.370 nan 0.000 0.515 40 A N 0.295 123.019 122.820 -0.159 0.000 2.346 40 A HA 0.543 4.789 4.320 -0.123 0.000 0.252 40 A C 1.469 178.984 177.584 -0.116 0.000 1.089 40 A CA 0.347 52.296 52.037 -0.147 0.000 0.797 40 A CB 0.594 19.480 19.000 -0.191 0.000 1.047 40 A HN 0.123 nan 8.150 nan 0.000 0.494 41 A N 0.366 123.134 122.820 -0.086 0.000 2.014 41 A HA 0.028 4.274 4.320 -0.123 0.000 0.218 41 A C 2.327 179.881 177.584 -0.051 0.000 1.163 41 A CA 1.942 53.944 52.037 -0.058 0.000 0.652 41 A CB -0.912 18.060 19.000 -0.046 0.000 0.808 41 A HN 1.571 nan 8.150 nan 0.000 0.449 42 S N -1.690 113.969 115.700 -0.068 0.000 2.406 42 S HA -0.136 4.260 4.470 -0.123 0.000 0.228 42 S C 0.886 175.489 174.600 0.005 0.000 1.020 42 S CA 1.066 59.243 58.200 -0.038 0.000 0.965 42 S CB -0.254 62.916 63.200 -0.051 0.000 0.798 42 S HN 0.510 nan 8.310 nan 0.000 0.488 43 Q N 0.558 120.348 119.800 -0.017 0.000 2.475 43 Q HA -0.131 4.135 4.340 -0.123 0.000 0.280 43 Q C -0.731 175.470 176.000 0.335 0.000 1.234 43 Q CA 0.970 56.849 55.803 0.127 0.000 0.873 43 Q CB -1.450 27.379 28.738 0.151 0.000 1.256 43 Q HN 0.719 nan 8.270 nan 0.000 0.475 44 R N -0.501 120.154 120.500 0.257 0.000 2.795 44 R HA 0.561 4.828 4.340 -0.123 0.000 0.275 44 R C 0.253 176.806 176.300 0.423 0.000 0.981 44 R CA -1.352 54.935 56.100 0.313 0.000 0.917 44 R CB 0.831 31.215 30.300 0.139 0.000 1.202 44 R HN 0.135 nan 8.270 nan 0.000 0.469 45 M N 1.618 121.468 119.600 0.417 0.000 2.248 45 M HA 0.034 4.440 4.480 -0.123 0.000 0.345 45 M C -0.497 175.955 176.300 0.253 0.000 1.243 45 M CA 1.315 56.851 55.300 0.393 0.000 1.090 45 M CB 0.286 33.103 32.600 0.361 0.000 1.683 45 M HN 0.405 nan 8.290 nan 0.000 0.450 46 E N 6.196 126.468 120.200 0.120 0.000 2.288 46 E HA 0.515 4.791 4.350 -0.123 0.000 0.268 46 E C -2.538 173.977 176.600 -0.143 0.000 0.885 46 E CA -2.136 54.170 56.400 -0.156 0.000 0.767 46 E CB 1.550 31.166 29.700 -0.140 0.000 1.220 46 E HN 0.477 nan 8.360 nan 0.000 0.427 47 P HA 0.129 nan 4.420 nan 0.000 0.275 47 P C -0.279 176.925 177.300 -0.160 0.000 1.227 47 P CA -0.238 62.779 63.100 -0.138 0.000 0.781 47 P CB 1.037 32.592 31.700 -0.240 0.000 0.906 48 R N 0.579 120.979 120.500 -0.167 0.000 2.541 48 R HA 0.453 4.719 4.340 -0.123 0.000 0.332 48 R C 0.140 176.313 176.300 -0.212 0.000 0.951 48 R CA -0.225 55.764 56.100 -0.186 0.000 1.136 48 R CB 0.754 30.936 30.300 -0.197 0.000 1.449 48 R HN 0.547 nan 8.270 nan 0.000 0.531 49 A N 1.166 123.796 122.820 -0.316 0.000 2.435 49 A HA 0.648 4.894 4.320 -0.123 0.000 0.304 49 A C -2.210 175.102 177.584 -0.453 0.000 1.064 49 A CA -1.334 50.443 52.037 -0.434 0.000 0.727 49 A CB 1.928 20.431 19.000 -0.827 0.000 1.284 49 A HN -0.193 nan 8.150 nan 0.000 0.415 50 P HA -0.086 nan 4.420 nan 0.000 0.221 50 P C 1.331 178.596 177.300 -0.059 0.000 1.150 50 P CA 1.094 64.125 63.100 -0.115 0.000 0.800 50 P CB -0.053 31.640 31.700 -0.011 0.000 0.787 51 W N -0.860 120.451 121.300 0.018 0.000 2.465 51 W HA 0.056 4.636 4.660 -0.133 0.000 0.268 51 W C 1.278 177.816 176.519 0.032 0.000 1.242 51 W CA 0.041 57.395 57.345 0.014 0.000 1.248 51 W CB -1.460 27.991 29.460 -0.015 0.000 1.118 51 W HN -0.096 nan 8.180 nan 0.000 0.587 52 I N 1.719 122.136 120.570 -0.254 0.000 3.059 52 I HA -0.086 4.010 4.170 -0.123 0.000 0.270 52 I C 2.197 178.425 176.117 0.185 0.000 1.238 52 I CA 1.087 62.323 61.300 -0.106 0.000 1.478 52 I CB -0.321 37.443 38.000 -0.395 0.000 1.097 52 I HN -0.122 nan 8.210 nan 0.000 0.455 53 E N -0.066 120.207 120.200 0.122 0.000 2.265 53 E HA -0.210 4.067 4.350 -0.123 0.000 0.196 53 E C 1.160 177.896 176.600 0.227 0.000 0.996 53 E CA 0.659 57.159 56.400 0.167 0.000 0.832 53 E CB 0.014 29.728 29.700 0.023 0.000 0.756 53 E HN 0.448 nan 8.360 nan 0.000 0.491 54 Q N 0.209 120.120 119.800 0.184 0.000 2.280 54 Q HA 0.010 4.277 4.340 -0.123 0.000 0.202 54 Q C 1.152 177.257 176.000 0.174 0.000 0.903 54 Q CA 0.242 56.147 55.803 0.171 0.000 0.948 54 Q CB 0.535 29.347 28.738 0.123 0.000 1.058 54 Q HN 0.228 nan 8.270 nan 0.000 0.493 55 E N 0.418 120.725 120.200 0.178 0.000 2.150 55 E HA -0.016 4.260 4.350 -0.123 0.000 0.193 55 E C 0.655 177.338 176.600 0.140 0.000 0.985 55 E CA 1.033 57.446 56.400 0.021 0.000 0.814 55 E CB 0.143 29.543 29.700 -0.501 0.000 0.752 55 E HN 0.417 nan 8.360 nan 0.000 0.466 56 G N 0.364 109.359 108.800 0.325 0.000 2.662 56 G HA2 -0.149 3.737 3.960 -0.123 0.000 0.686 56 G HA3 -0.149 3.737 3.960 -0.123 0.000 0.686 56 G C -2.113 173.017 174.900 0.384 0.000 1.271 56 G CA -0.242 45.046 45.100 0.313 0.000 0.816 56 G HN -0.082 nan 8.290 nan 0.000 0.608 57 P HA -0.044 nan 4.420 nan 0.000 0.218 57 P C 1.335 178.771 177.300 0.228 0.000 1.149 57 P CA 1.636 64.922 63.100 0.309 0.000 0.817 57 P CB 0.223 32.045 31.700 0.203 0.000 0.785 58 E N -0.305 120.002 120.200 0.177 0.000 2.085 58 E HA -0.226 4.050 4.350 -0.123 0.000 0.194 58 E C 2.092 178.752 176.600 0.100 0.000 0.994 58 E CA 1.231 57.709 56.400 0.130 0.000 0.801 58 E CB -1.238 28.539 29.700 0.128 0.000 0.743 58 E HN 0.227 nan 8.360 nan 0.000 0.453 59 Y N -0.889 119.382 120.300 -0.049 0.000 2.089 59 Y HA -0.193 4.281 4.550 -0.126 0.000 0.282 59 Y C 1.874 177.591 175.900 -0.306 0.000 1.139 59 Y CA 2.291 60.249 58.100 -0.238 0.000 1.123 59 Y CB -0.599 37.615 38.460 -0.410 0.000 0.980 59 Y HN 0.111 nan 8.280 nan 0.000 0.493 60 W N 0.813 122.246 121.300 0.221 0.000 2.358 60 W HA -0.186 4.397 4.660 -0.128 0.000 0.303 60 W C 2.187 178.706 176.519 0.001 0.000 1.208 60 W CA 1.082 58.487 57.345 0.101 0.000 1.274 60 W CB -0.496 29.054 29.460 0.150 0.000 1.138 60 W HN 0.076 nan 8.180 nan 0.000 0.515 61 D N -0.477 120.047 120.400 0.206 0.000 2.104 61 D HA -0.139 4.427 4.640 -0.123 0.000 0.194 61 D C 2.394 178.694 176.300 -0.001 0.000 0.994 61 D CA 1.908 55.969 54.000 0.102 0.000 0.830 61 D CB -1.154 39.699 40.800 0.088 0.000 0.959 61 D HN 0.217 nan 8.370 nan 0.000 0.452 62 G N 0.325 109.081 108.800 -0.073 0.000 2.408 62 G HA2 -0.219 3.667 3.960 -0.123 0.000 0.217 62 G HA3 -0.219 3.667 3.960 -0.123 0.000 0.217 62 G C 1.538 176.300 174.900 -0.229 0.000 1.150 62 G CA 0.330 45.344 45.100 -0.142 0.000 0.776 62 G HN 0.132 nan 8.290 nan 0.000 0.542 63 Q N 0.390 119.979 119.800 -0.353 0.000 2.167 63 Q HA -0.043 4.223 4.340 -0.123 0.000 0.202 63 Q C 2.689 178.580 176.000 -0.182 0.000 0.970 63 Q CA 1.323 56.909 55.803 -0.361 0.000 0.855 63 Q CB -0.838 27.540 28.738 -0.600 0.000 0.911 63 Q HN 0.404 nan 8.270 nan 0.000 0.438 64 T N 0.748 115.261 114.554 -0.069 0.000 2.737 64 T HA -0.104 4.173 4.350 -0.123 0.000 0.265 64 T C 1.892 176.508 174.700 -0.141 0.000 1.038 64 T CA 1.033 63.105 62.100 -0.048 0.000 1.144 64 T CB -0.042 68.870 68.868 0.072 0.000 0.866 64 T HN 0.240 nan 8.240 nan 0.000 0.434 65 R N 0.578 121.014 120.500 -0.106 0.000 2.083 65 R HA -0.074 4.193 4.340 -0.123 0.000 0.237 65 R C 2.671 178.880 176.300 -0.152 0.000 1.137 65 R CA 1.488 57.521 56.100 -0.112 0.000 0.951 65 R CB -0.437 29.815 30.300 -0.080 0.000 0.851 65 R HN 0.378 nan 8.270 nan 0.000 0.434 66 A N -0.093 122.623 122.820 -0.173 0.000 1.902 66 A HA -0.125 4.122 4.320 -0.123 0.000 0.217 66 A C 2.199 179.656 177.584 -0.212 0.000 1.181 66 A CA 1.465 53.402 52.037 -0.166 0.000 0.623 66 A CB -0.641 18.235 19.000 -0.206 0.000 0.818 66 A HN 0.278 nan 8.150 nan 0.000 0.443 67 V N -0.143 119.574 119.914 -0.328 0.000 2.548 67 V HA -0.202 3.844 4.120 -0.123 0.000 0.249 67 V C 2.328 178.132 176.094 -0.482 0.000 1.055 67 V CA 2.422 64.484 62.300 -0.398 0.000 1.065 67 V CB -0.491 31.111 31.823 -0.367 0.000 0.681 67 V HN 0.615 nan 8.190 nan 0.000 0.462 68 K N 0.090 120.196 120.400 -0.491 0.000 2.097 68 K HA -0.044 4.202 4.320 -0.123 0.000 0.205 68 K C 2.245 178.671 176.600 -0.290 0.000 1.050 68 K CA 1.331 57.368 56.287 -0.417 0.000 0.938 68 K CB -0.404 31.944 32.500 -0.252 0.000 0.718 68 K HN 0.523 nan 8.250 nan 0.000 0.442 69 A N 1.098 123.803 122.820 -0.191 0.000 1.933 69 A HA -0.202 4.044 4.320 -0.123 0.000 0.218 69 A C 1.648 179.148 177.584 -0.140 0.000 1.175 69 A CA 1.603 53.562 52.037 -0.130 0.000 0.628 69 A CB -0.691 18.260 19.000 -0.082 0.000 0.814 69 A HN 0.267 nan 8.150 nan 0.000 0.444 70 H N -0.854 118.006 119.070 -0.350 0.000 2.389 70 H HA -0.046 4.436 4.556 -0.123 0.000 0.299 70 H C 2.579 177.509 175.328 -0.663 0.000 1.081 70 H CA 1.334 57.125 56.048 -0.429 0.000 1.345 70 H CB -0.320 29.147 29.762 -0.492 0.000 1.393 70 H HN 0.494 nan 8.280 nan 0.000 0.520 71 S N -0.234 114.933 115.700 -0.889 0.000 2.356 71 S HA -0.183 4.213 4.470 -0.123 0.000 0.223 71 S C 2.008 176.346 174.600 -0.436 0.000 1.032 71 S CA 1.150 58.615 58.200 -1.224 0.000 1.005 71 S CB 0.011 62.634 63.200 -0.962 0.000 0.867 71 S HN 0.397 nan 8.310 nan 0.000 0.449 72 Q N 0.415 120.049 119.800 -0.276 0.000 2.119 72 Q HA -0.080 4.187 4.340 -0.123 0.000 0.201 72 Q C 2.561 178.521 176.000 -0.067 0.000 0.972 72 Q CA 1.896 57.621 55.803 -0.130 0.000 0.847 72 Q CB -1.233 27.440 28.738 -0.109 0.000 0.903 72 Q HN 0.890 nan 8.270 nan 0.000 0.433 73 T N -2.123 112.394 114.554 -0.063 0.000 2.821 73 T HA -0.143 4.133 4.350 -0.123 0.000 0.267 73 T C 1.671 176.441 174.700 0.118 0.000 1.046 73 T CA 1.201 63.308 62.100 0.012 0.000 1.139 73 T CB -0.442 68.424 68.868 -0.004 0.000 0.871 73 T HN 0.391 nan 8.240 nan 0.000 0.454 74 H N 0.609 119.658 119.070 -0.035 0.000 2.423 74 H HA 0.095 4.576 4.556 -0.125 0.000 0.297 74 H C 2.714 178.069 175.328 0.045 0.000 1.075 74 H CA 1.226 57.312 56.048 0.063 0.000 1.342 74 H CB 0.088 29.936 29.762 0.143 0.000 1.395 74 H HN 0.364 nan 8.280 nan 0.000 0.530 75 R N 0.991 121.565 120.500 0.124 0.000 2.073 75 R HA -0.108 4.158 4.340 -0.123 0.000 0.234 75 R C 2.152 178.467 176.300 0.025 0.000 1.134 75 R CA 1.319 57.461 56.100 0.070 0.000 0.952 75 R CB -0.302 30.016 30.300 0.030 0.000 0.850 75 R HN 0.012 nan 8.270 nan 0.000 0.433 76 V N 1.664 121.578 119.914 -0.000 0.000 2.343 76 V HA -0.231 3.816 4.120 -0.123 0.000 0.247 76 V C 1.687 177.733 176.094 -0.079 0.000 1.051 76 V CA 2.114 64.391 62.300 -0.039 0.000 1.036 76 V CB -0.531 31.267 31.823 -0.042 0.000 0.654 76 V HN 0.400 nan 8.190 nan 0.000 0.451 77 D N 0.216 120.571 120.400 -0.074 0.000 2.123 77 D HA -0.164 4.403 4.640 -0.123 0.000 0.196 77 D C 2.144 178.328 176.300 -0.193 0.000 0.992 77 D CA 1.254 55.160 54.000 -0.157 0.000 0.833 77 D CB -0.343 40.360 40.800 -0.163 0.000 0.954 77 D HN 0.340 nan 8.370 nan 0.000 0.455 78 L N 0.518 121.695 121.223 -0.076 0.000 2.043 78 L HA -0.151 4.115 4.340 -0.123 0.000 0.212 78 L C 2.575 179.396 176.870 -0.082 0.000 1.075 78 L CA 1.625 56.452 54.840 -0.022 0.000 0.752 78 L CB -0.674 41.437 42.059 0.087 0.000 0.891 78 L HN 0.107 nan 8.230 nan 0.000 0.432 79 G N -1.337 107.408 108.800 -0.092 0.000 2.402 79 G HA2 -0.195 3.691 3.960 -0.123 0.000 0.216 79 G HA3 -0.195 3.691 3.960 -0.123 0.000 0.216 79 G C 1.562 176.327 174.900 -0.225 0.000 1.162 79 G CA 1.098 46.130 45.100 -0.114 0.000 0.777 79 G HN 0.293 nan 8.290 nan 0.000 0.539 80 T N 1.610 115.971 114.554 -0.321 0.000 2.674 80 T HA -0.079 4.198 4.350 -0.123 0.000 0.265 80 T C 2.439 176.623 174.700 -0.861 0.000 1.039 80 T CA 1.091 62.840 62.100 -0.585 0.000 1.150 80 T CB -0.288 68.236 68.868 -0.572 0.000 0.864 80 T HN 0.138 nan 8.240 nan 0.000 0.427 81 L N 0.516 121.329 121.223 -0.683 0.000 2.046 81 L HA -0.090 4.177 4.340 -0.123 0.000 0.208 81 L C 2.847 179.546 176.870 -0.283 0.000 1.077 81 L CA 1.339 55.812 54.840 -0.612 0.000 0.747 81 L CB -0.504 40.922 42.059 -1.054 0.000 0.896 81 L HN 0.162 nan 8.230 nan 0.000 0.432 82 R N 0.196 120.557 120.500 -0.233 0.000 2.083 82 R HA -0.172 4.094 4.340 -0.123 0.000 0.237 82 R C 2.252 178.518 176.300 -0.057 0.000 1.137 82 R CA 1.675 57.718 56.100 -0.095 0.000 0.951 82 R CB -0.569 29.692 30.300 -0.065 0.000 0.851 82 R HN 0.410 nan 8.270 nan 0.000 0.434 83 G N -0.226 108.490 108.800 -0.141 0.000 2.433 83 G HA2 -0.269 3.618 3.960 -0.123 0.000 0.216 83 G HA3 -0.269 3.618 3.960 -0.123 0.000 0.216 83 G C 1.001 175.897 174.900 -0.006 0.000 1.186 83 G CA 0.703 45.745 45.100 -0.096 0.000 0.779 83 G HN 0.299 nan 8.290 nan 0.000 0.543 84 Y N -0.061 120.145 120.300 -0.157 0.000 2.165 84 Y HA -0.080 4.396 4.550 -0.124 0.000 0.286 84 Y C 2.267 177.959 175.900 -0.346 0.000 1.155 84 Y CA 0.314 58.246 58.100 -0.279 0.000 1.164 84 Y CB -0.895 37.319 38.460 -0.409 0.000 0.978 84 Y HN 0.318 nan 8.280 nan 0.000 0.513 85 Y N -0.340 120.014 120.300 0.090 0.000 2.466 85 Y HA 0.108 4.585 4.550 -0.122 0.000 0.272 85 Y C 0.879 176.805 175.900 0.042 0.000 1.169 85 Y CA -0.126 58.015 58.100 0.068 0.000 1.285 85 Y CB -0.493 38.021 38.460 0.090 0.000 1.078 85 Y HN 0.088 nan 8.280 nan 0.000 0.523 86 N N 1.620 120.394 118.700 0.123 0.000 2.714 86 N HA -0.240 4.426 4.740 -0.123 0.000 0.253 86 N C -0.812 174.755 175.510 0.094 0.000 1.024 86 N CA 0.500 53.599 53.050 0.081 0.000 0.726 86 N CB -0.798 37.726 38.487 0.062 0.000 0.908 86 N HN 0.484 nan 8.380 nan 0.000 0.542 87 Q N -0.199 119.655 119.800 0.090 0.000 2.226 87 Q HA 0.491 4.758 4.340 -0.123 0.000 0.256 87 Q C 0.282 176.336 176.000 0.090 0.000 0.962 87 Q CA -0.581 55.278 55.803 0.092 0.000 0.887 87 Q CB 1.208 29.966 28.738 0.034 0.000 1.282 87 Q HN 0.527 nan 8.270 nan 0.000 0.449 88 S N 0.244 116.013 115.700 0.115 0.000 2.593 88 S HA 0.062 4.459 4.470 -0.123 0.000 0.269 88 S C 0.650 175.316 174.600 0.109 0.000 1.334 88 S CA -0.428 57.828 58.200 0.094 0.000 1.015 88 S CB 1.032 64.279 63.200 0.078 0.000 0.912 88 S HN 0.747 nan 8.310 nan 0.000 0.541 89 E N 0.852 121.097 120.200 0.075 0.000 2.338 89 E HA -0.062 4.215 4.350 -0.123 0.000 0.197 89 E C 2.044 178.687 176.600 0.072 0.000 1.007 89 E CA 0.801 57.244 56.400 0.071 0.000 0.849 89 E CB -0.318 29.409 29.700 0.045 0.000 0.774 89 E HN 0.815 nan 8.360 nan 0.000 0.506 90 A N 0.874 123.732 122.820 0.064 0.000 1.968 90 A HA 0.068 4.315 4.320 -0.123 0.000 0.217 90 A C 1.429 179.028 177.584 0.024 0.000 1.169 90 A CA 0.995 53.056 52.037 0.040 0.000 0.638 90 A CB -0.233 18.785 19.000 0.029 0.000 0.812 90 A HN 0.231 nan 8.150 nan 0.000 0.446 91 G N -0.516 108.306 108.800 0.036 0.000 2.400 91 G HA2 0.421 4.308 3.960 -0.123 0.000 0.301 91 G HA3 0.421 4.308 3.960 -0.123 0.000 0.301 91 G C -0.099 174.697 174.900 -0.173 0.000 1.154 91 G CA 0.324 45.370 45.100 -0.089 0.000 0.852 91 G HN 0.259 nan 8.290 nan 0.000 0.511 92 S N 0.692 116.238 115.700 -0.256 0.000 2.523 92 S HA 0.399 4.795 4.470 -0.123 0.000 0.275 92 S C -0.237 174.080 174.600 -0.473 0.000 1.281 92 S CA -0.596 57.472 58.200 -0.219 0.000 1.050 92 S CB 0.060 63.185 63.200 -0.124 0.000 0.937 92 S HN 0.582 nan 8.310 nan 0.000 0.492 93 H N 1.921 120.988 119.070 -0.004 0.000 2.907 93 H HA 0.484 4.966 4.556 -0.124 0.000 0.361 93 H C -0.694 174.620 175.328 -0.023 0.000 1.194 93 H CA -0.618 55.387 56.048 -0.071 0.000 1.152 93 H CB 1.919 31.669 29.762 -0.020 0.000 1.867 93 H HN 0.524 nan 8.280 nan 0.000 0.561 94 T N 1.782 116.351 114.554 0.025 0.000 2.841 94 T HA 0.325 4.601 4.350 -0.123 0.000 0.285 94 T C -0.261 174.536 174.700 0.161 0.000 0.991 94 T CA -0.614 61.534 62.100 0.079 0.000 0.966 94 T CB 1.420 70.300 68.868 0.020 0.000 0.962 94 T HN 0.170 nan 8.240 nan 0.000 0.438 95 V N 4.100 124.175 119.914 0.268 0.000 2.435 95 V HA 0.480 4.526 4.120 -0.123 0.000 0.290 95 V C -0.196 176.075 176.094 0.294 0.000 1.030 95 V CA -0.749 61.726 62.300 0.292 0.000 0.881 95 V CB 1.600 33.539 31.823 0.193 0.000 0.983 95 V HN 0.823 nan 8.190 nan 0.000 0.445 96 Q N 3.494 123.454 119.800 0.267 0.000 2.377 96 Q HA 0.708 4.975 4.340 -0.123 0.000 0.271 96 Q C -0.696 175.417 176.000 0.188 0.000 1.077 96 Q CA -0.756 55.207 55.803 0.266 0.000 0.820 96 Q CB 3.117 31.979 28.738 0.206 0.000 1.347 96 Q HN 0.656 nan 8.270 nan 0.000 0.444 97 R N 2.172 122.809 120.500 0.228 0.000 2.673 97 R HA 0.586 4.852 4.340 -0.123 0.000 0.281 97 R C -1.724 174.717 176.300 0.235 0.000 0.991 97 R CA -0.578 55.524 56.100 0.003 0.000 0.896 97 R CB 1.680 31.882 30.300 -0.164 0.000 1.201 97 R HN 0.623 nan 8.270 nan 0.000 0.457 98 M N 5.285 124.960 119.600 0.126 0.000 2.327 98 M HA 0.339 4.745 4.480 -0.123 0.000 0.298 98 M C -2.046 174.385 176.300 0.219 0.000 1.065 98 M CA -0.650 54.681 55.300 0.052 0.000 0.916 98 M CB 1.778 34.359 32.600 -0.032 0.000 1.630 98 M HN 0.734 nan 8.290 nan 0.000 0.442 99 Y N 1.946 122.396 120.300 0.250 0.000 2.609 99 Y HA 0.971 5.454 4.550 -0.113 0.000 0.342 99 Y C -0.331 175.797 175.900 0.381 0.000 1.058 99 Y CA -0.406 57.929 58.100 0.391 0.000 1.055 99 Y CB 1.318 40.123 38.460 0.575 0.000 1.292 99 Y HN 0.918 nan 8.280 nan 0.000 0.476 100 G N -0.682 108.557 108.800 0.732 0.000 2.344 100 G HA2 0.438 4.324 3.960 -0.123 0.000 0.282 100 G HA3 0.438 4.324 3.960 -0.123 0.000 0.282 100 G C -1.688 173.530 174.900 0.530 0.000 1.281 100 G CA -0.440 45.024 45.100 0.606 0.000 0.877 100 G HN 1.586 nan 8.290 nan 0.000 0.494 101 c N -0.856 117.975 118.600 0.385 0.000 2.994 101 c HA 0.881 5.377 4.570 -0.123 0.000 0.305 101 c C -1.374 172.831 174.090 0.191 0.000 1.251 101 c CA -1.260 55.237 56.329 0.280 0.000 1.478 101 c CB 1.675 44.333 42.510 0.247 0.000 1.922 101 c HN 0.722 nan 8.230 nan 0.000 0.472 102 D N 1.397 121.832 120.400 0.058 0.000 2.248 102 D HA 0.590 5.156 4.640 -0.123 0.000 0.246 102 D C -0.008 176.218 176.300 -0.123 0.000 1.027 102 D CA -0.096 53.901 54.000 -0.004 0.000 0.853 102 D CB 2.123 42.916 40.800 -0.010 0.000 1.243 102 D HN 0.853 nan 8.370 nan 0.000 0.462 103 V N -0.987 118.893 119.914 -0.055 0.000 2.732 103 V HA 0.921 4.967 4.120 -0.123 0.000 0.310 103 V C 0.720 176.807 176.094 -0.012 0.000 1.053 103 V CA -0.646 61.629 62.300 -0.042 0.000 0.957 103 V CB 1.423 33.246 31.823 -0.001 0.000 1.018 103 V HN 0.489 nan 8.190 nan 0.000 0.452 104 G N 1.655 110.465 108.800 0.018 0.000 2.508 104 G HA2 0.352 4.238 3.960 -0.123 0.000 0.278 104 G HA3 0.352 4.238 3.960 -0.123 0.000 0.278 104 G C 1.008 175.993 174.900 0.142 0.000 1.389 104 G CA 0.059 45.185 45.100 0.043 0.000 1.050 104 G HN 1.584 nan 8.290 nan 0.000 0.522 105 S N -0.922 114.850 115.700 0.119 0.000 2.555 105 S HA -0.098 4.298 4.470 -0.123 0.000 0.230 105 S C 1.316 176.039 174.600 0.205 0.000 0.978 105 S CA 1.452 59.758 58.200 0.178 0.000 0.934 105 S CB -0.142 63.108 63.200 0.083 0.000 0.766 105 S HN 0.614 nan 8.310 nan 0.000 0.533 106 D N -1.176 119.326 120.400 0.171 0.000 2.340 106 D HA -0.041 4.525 4.640 -0.123 0.000 0.220 106 D C 0.070 176.528 176.300 0.263 0.000 1.039 106 D CA -0.185 53.894 54.000 0.132 0.000 0.866 106 D CB -0.791 40.057 40.800 0.079 0.000 0.913 106 D HN 0.424 nan 8.370 nan 0.000 0.523 107 W N 0.759 122.082 121.300 0.040 0.000 2.869 107 W HA -0.241 4.349 4.660 -0.117 0.000 0.285 107 W C -0.251 176.292 176.519 0.041 0.000 1.098 107 W CA -0.505 56.868 57.345 0.047 0.000 0.571 107 W CB -2.438 27.038 29.460 0.027 0.000 2.131 107 W HN 0.064 nan 8.180 nan 0.000 1.367 108 R N 0.387 121.019 120.500 0.221 0.000 2.459 108 R HA 0.387 4.654 4.340 -0.123 0.000 0.281 108 R C 0.453 176.840 176.300 0.144 0.000 1.050 108 R CA -1.006 55.195 56.100 0.169 0.000 1.055 108 R CB 0.374 30.755 30.300 0.135 0.000 1.045 108 R HN -0.099 nan 8.270 nan 0.000 0.495 109 F N 2.608 122.581 119.950 0.038 0.000 2.623 109 F HA -0.161 4.293 4.527 -0.122 0.000 0.386 109 F C 0.665 176.473 175.800 0.015 0.000 1.068 109 F CA 0.422 58.432 58.000 0.017 0.000 1.265 109 F CB 0.477 39.477 39.000 -0.001 0.000 1.026 109 F HN 0.434 nan 8.300 nan 0.000 0.568 110 L N 5.156 125.824 121.223 -0.926 0.000 2.663 110 L HA 0.468 4.734 4.340 -0.123 0.000 0.218 110 L C -0.165 176.184 176.870 -0.868 0.000 1.043 110 L CA 0.595 55.059 54.840 -0.626 0.000 0.876 110 L CB -0.078 41.807 42.059 -0.291 0.000 1.263 110 L HN 0.712 nan 8.230 nan 0.000 0.486 111 R N -1.195 118.640 120.500 -1.109 0.000 2.629 111 R HA 0.593 4.860 4.340 -0.123 0.000 0.266 111 R C -1.184 174.775 176.300 -0.567 0.000 1.051 111 R CA -0.144 55.543 56.100 -0.688 0.000 0.895 111 R CB 1.654 31.706 30.300 -0.413 0.000 1.246 111 R HN 0.216 nan 8.270 nan 0.000 0.459 112 G N 1.475 110.098 108.800 -0.294 0.000 2.569 112 G HA2 0.672 4.559 3.960 -0.123 0.000 0.300 112 G HA3 0.672 4.559 3.960 -0.123 0.000 0.300 112 G C -1.895 172.762 174.900 -0.405 0.000 1.269 112 G CA -0.360 44.688 45.100 -0.087 0.000 0.959 112 G HN 0.372 nan 8.290 nan 0.000 0.478 113 Y N -0.632 119.833 120.300 0.274 0.000 2.562 113 Y HA 0.647 5.133 4.550 -0.107 0.000 0.345 113 Y C -0.296 175.865 175.900 0.436 0.000 1.045 113 Y CA -0.951 57.321 58.100 0.286 0.000 1.028 113 Y CB 2.831 41.432 38.460 0.236 0.000 1.297 113 Y HN 0.669 nan 8.280 nan 0.000 0.463 114 H N 2.590 121.954 119.070 0.490 0.000 3.235 114 H HA 0.273 4.757 4.556 -0.120 0.000 0.324 114 H C -2.001 173.681 175.328 0.590 0.000 1.059 114 H CA -0.511 55.855 56.048 0.528 0.000 1.497 114 H CB 1.474 31.506 29.762 0.450 0.000 1.986 114 H HN 0.935 nan 8.280 nan 0.000 0.444 115 Q N 4.003 123.943 119.800 0.235 0.000 2.418 115 Q HA 0.396 4.662 4.340 -0.123 0.000 0.282 115 Q C -1.976 174.202 176.000 0.297 0.000 1.044 115 Q CA -1.093 54.933 55.803 0.370 0.000 0.813 115 Q CB 2.644 31.595 28.738 0.355 0.000 1.428 115 Q HN 0.345 nan 8.270 nan 0.000 0.402 116 Y N -0.231 120.244 120.300 0.292 0.000 2.499 116 Y HA 0.805 5.286 4.550 -0.116 0.000 0.347 116 Y C -0.565 175.523 175.900 0.312 0.000 0.987 116 Y CA -0.513 57.765 58.100 0.297 0.000 1.044 116 Y CB 2.801 41.464 38.460 0.338 0.000 1.245 116 Y HN 0.912 nan 8.280 nan 0.000 0.461 117 A N 1.887 124.958 122.820 0.418 0.000 2.413 117 A HA 0.720 4.967 4.320 -0.123 0.000 0.307 117 A C -2.437 175.358 177.584 0.353 0.000 1.087 117 A CA -0.682 51.569 52.037 0.357 0.000 0.750 117 A CB 1.248 20.390 19.000 0.238 0.000 1.296 117 A HN 0.625 nan 8.150 nan 0.000 0.423 118 Y N 1.127 121.515 120.300 0.146 0.000 2.361 118 Y HA 0.425 4.901 4.550 -0.123 0.000 0.337 118 Y C -0.262 175.645 175.900 0.013 0.000 0.965 118 Y CA -0.994 57.121 58.100 0.024 0.000 1.091 118 Y CB 1.190 39.589 38.460 -0.101 0.000 1.182 118 Y HN 0.884 nan 8.280 nan 0.000 0.450 119 D N 4.643 124.789 120.400 -0.424 0.000 2.701 119 D HA -0.193 4.374 4.640 -0.123 0.000 0.235 119 D C 1.171 177.397 176.300 -0.123 0.000 1.155 119 D CA 1.972 55.769 54.000 -0.338 0.000 0.649 119 D CB -1.100 39.401 40.800 -0.499 0.000 1.050 119 D HN 1.276 nan 8.370 nan 0.000 0.425 120 G N -0.149 108.634 108.800 -0.027 0.000 2.176 120 G HA2 -0.348 3.538 3.960 -0.123 0.000 0.253 120 G HA3 -0.348 3.538 3.960 -0.123 0.000 0.253 120 G C 0.238 175.165 174.900 0.046 0.000 0.979 120 G CA 0.902 46.010 45.100 0.012 0.000 0.641 120 G HN 0.766 nan 8.290 nan 0.000 0.530 121 K N 0.577 121.021 120.400 0.073 0.000 2.371 121 K HA 0.547 4.793 4.320 -0.123 0.000 0.251 121 K C -0.961 175.751 176.600 0.187 0.000 0.934 121 K CA -0.841 55.512 56.287 0.110 0.000 0.798 121 K CB 1.549 34.101 32.500 0.087 0.000 1.204 121 K HN -0.113 nan 8.250 nan 0.000 0.427 122 D N 2.619 123.125 120.400 0.178 0.000 2.752 122 D HA -0.134 4.432 4.640 -0.123 0.000 0.225 122 D C -0.143 176.321 176.300 0.272 0.000 1.104 122 D CA 0.784 54.914 54.000 0.216 0.000 0.832 122 D CB 0.193 41.088 40.800 0.159 0.000 1.161 122 D HN 0.611 nan 8.370 nan 0.000 0.505 123 Y N 3.075 123.491 120.300 0.194 0.000 2.808 123 Y HA 0.387 4.863 4.550 -0.125 0.000 0.244 123 Y C 0.163 176.128 175.900 0.108 0.000 1.033 123 Y CA 0.014 58.215 58.100 0.168 0.000 1.415 123 Y CB 0.626 39.209 38.460 0.205 0.000 1.420 123 Y HN 0.427 nan 8.280 nan 0.000 0.484 124 I N 0.916 121.603 120.570 0.195 0.000 2.802 124 I HA 0.672 4.769 4.170 -0.123 0.000 0.298 124 I C -1.806 174.582 176.117 0.451 0.000 1.176 124 I CA -1.075 60.311 61.300 0.144 0.000 1.025 124 I CB 2.100 40.006 38.000 -0.158 0.000 1.243 124 I HN 0.212 nan 8.210 nan 0.000 0.424 125 A N 6.270 129.398 122.820 0.514 0.000 2.455 125 A HA 0.622 4.868 4.320 -0.123 0.000 0.300 125 A C -1.588 176.351 177.584 0.591 0.000 1.040 125 A CA -0.524 51.847 52.037 0.557 0.000 0.697 125 A CB 1.616 20.830 19.000 0.358 0.000 1.265 125 A HN 0.619 nan 8.150 nan 0.000 0.407 126 L N 1.893 123.406 121.223 0.485 0.000 2.455 126 L HA 0.257 4.523 4.340 -0.123 0.000 0.272 126 L C 0.569 177.420 176.870 -0.031 0.000 1.174 126 L CA 0.674 55.434 54.840 -0.134 0.000 0.869 126 L CB 0.093 42.053 42.059 -0.166 0.000 1.130 126 L HN 0.703 nan 8.230 nan 0.000 0.474 127 K N 3.323 123.634 120.400 -0.147 0.000 2.120 127 K HA 0.069 4.315 4.320 -0.123 0.000 0.245 127 K C 0.834 177.396 176.600 -0.063 0.000 1.024 127 K CA -0.410 55.847 56.287 -0.050 0.000 0.906 127 K CB 0.670 33.138 32.500 -0.054 0.000 1.051 127 K HN 0.675 nan 8.250 nan 0.000 0.491 128 E N 1.143 121.325 120.200 -0.030 0.000 2.204 128 E HA -0.196 4.081 4.350 -0.123 0.000 0.195 128 E C 0.866 177.447 176.600 -0.032 0.000 0.990 128 E CA 1.437 57.812 56.400 -0.043 0.000 0.821 128 E CB 0.102 29.786 29.700 -0.027 0.000 0.750 128 E HN 0.529 nan 8.360 nan 0.000 0.477 129 D N 0.003 120.381 120.400 -0.038 0.000 2.378 129 D HA -0.166 4.400 4.640 -0.123 0.000 0.222 129 D C 1.039 177.306 176.300 -0.055 0.000 0.980 129 D CA 0.276 54.256 54.000 -0.032 0.000 0.907 129 D CB -0.536 40.245 40.800 -0.032 0.000 0.899 129 D HN 0.247 nan 8.370 nan 0.000 0.527 130 L N -1.574 119.594 121.223 -0.092 0.000 3.839 130 L HA -0.304 3.963 4.340 -0.123 0.000 0.416 130 L C 1.082 177.840 176.870 -0.186 0.000 1.195 130 L CA 0.542 55.296 54.840 -0.143 0.000 0.946 130 L CB -1.585 40.426 42.059 -0.079 0.000 1.891 130 L HN 0.208 nan 8.230 nan 0.000 0.963 131 R N -1.289 119.094 120.500 -0.195 0.000 2.556 131 R HA 0.209 4.475 4.340 -0.123 0.000 0.276 131 R C 0.447 176.636 176.300 -0.184 0.000 0.931 131 R CA 0.749 56.763 56.100 -0.142 0.000 1.061 131 R CB 1.079 31.342 30.300 -0.062 0.000 1.432 131 R HN 0.479 nan 8.270 nan 0.000 0.547 132 S N -1.202 114.317 115.700 -0.301 0.000 2.651 132 S HA 0.580 4.976 4.470 -0.123 0.000 0.279 132 S C -1.395 172.959 174.600 -0.412 0.000 1.148 132 S CA -0.939 57.125 58.200 -0.227 0.000 0.837 132 S CB 1.456 64.629 63.200 -0.046 0.000 1.138 132 S HN 0.172 nan 8.310 nan 0.000 0.478 133 W N 0.164 121.526 121.300 0.102 0.000 2.761 133 W HA 0.628 5.212 4.660 -0.126 0.000 0.340 133 W C -0.516 176.041 176.519 0.064 0.000 1.072 133 W CA -0.492 56.923 57.345 0.116 0.000 1.215 133 W CB 2.275 31.808 29.460 0.122 0.000 1.420 133 W HN 0.570 nan 8.180 nan 0.000 0.519 134 T N 2.499 117.247 114.554 0.324 0.000 2.779 134 T HA 0.698 4.974 4.350 -0.123 0.000 0.280 134 T C -0.710 174.064 174.700 0.124 0.000 0.987 134 T CA -0.459 61.748 62.100 0.177 0.000 0.966 134 T CB 0.985 69.940 68.868 0.146 0.000 0.933 134 T HN 0.478 nan 8.240 nan 0.000 0.442 135 A N 1.836 124.666 122.820 0.016 0.000 2.411 135 A HA 0.753 4.999 4.320 -0.123 0.000 0.285 135 A C 0.822 178.341 177.584 -0.109 0.000 1.129 135 A CA -0.531 51.432 52.037 -0.124 0.000 0.736 135 A CB 0.832 19.692 19.000 -0.233 0.000 1.186 135 A HN 0.884 nan 8.150 nan 0.000 0.445 136 A N 1.844 124.612 122.820 -0.087 0.000 1.903 136 A HA 0.240 4.487 4.320 -0.123 0.000 0.213 136 A C 0.665 178.215 177.584 -0.057 0.000 1.185 136 A CA 0.889 52.902 52.037 -0.041 0.000 0.628 136 A CB -0.233 18.775 19.000 0.013 0.000 0.830 136 A HN 0.659 nan 8.150 nan 0.000 0.446 137 D N -1.059 119.294 120.400 -0.078 0.000 2.362 137 D HA 0.257 4.823 4.640 -0.123 0.000 0.242 137 D C 0.943 177.155 176.300 -0.148 0.000 1.132 137 D CA -0.165 53.808 54.000 -0.045 0.000 0.907 137 D CB 0.780 41.621 40.800 0.067 0.000 1.195 137 D HN 0.117 nan 8.370 nan 0.000 0.429 138 M N 2.150 121.677 119.600 -0.122 0.000 2.082 138 M HA -0.196 4.210 4.480 -0.123 0.000 0.258 138 M C 1.692 177.810 176.300 -0.305 0.000 1.069 138 M CA 1.816 57.007 55.300 -0.181 0.000 1.102 138 M CB -0.518 32.004 32.600 -0.130 0.000 1.336 138 M HN 0.511 nan 8.290 nan 0.000 0.404 139 A N -0.576 122.029 122.820 -0.359 0.000 1.933 139 A HA 0.023 4.270 4.320 -0.123 0.000 0.218 139 A C 2.313 179.554 177.584 -0.572 0.000 1.175 139 A CA 1.928 53.630 52.037 -0.559 0.000 0.628 139 A CB -1.368 17.130 19.000 -0.837 0.000 0.814 139 A HN 0.641 nan 8.150 nan 0.000 0.444 140 A N -1.086 121.427 122.820 -0.511 0.000 2.070 140 A HA -0.133 4.113 4.320 -0.123 0.000 0.220 140 A C 2.008 179.154 177.584 -0.730 0.000 1.159 140 A CA 1.512 53.041 52.037 -0.846 0.000 0.656 140 A CB -0.355 18.023 19.000 -1.036 0.000 0.800 140 A HN 0.500 nan 8.150 nan 0.000 0.453 141 Q N -0.442 118.994 119.800 -0.607 0.000 2.124 141 Q HA -0.116 4.151 4.340 -0.123 0.000 0.202 141 Q C 2.088 177.537 176.000 -0.918 0.000 0.977 141 Q CA 1.915 57.283 55.803 -0.726 0.000 0.850 141 Q CB -1.298 27.102 28.738 -0.563 0.000 0.901 141 Q HN 0.625 nan 8.270 nan 0.000 0.429 142 T N 1.060 115.200 114.554 -0.690 0.000 2.652 142 T HA -0.142 4.134 4.350 -0.123 0.000 0.267 142 T C 1.877 176.248 174.700 -0.549 0.000 1.039 142 T CA 2.002 63.763 62.100 -0.566 0.000 1.153 142 T CB -0.338 68.092 68.868 -0.731 0.000 0.863 142 T HN 0.367 nan 8.240 nan 0.000 0.428 143 T N 1.511 115.672 114.554 -0.655 0.000 2.684 143 T HA -0.122 4.155 4.350 -0.123 0.000 0.267 143 T C 1.968 176.070 174.700 -0.997 0.000 1.036 143 T CA 1.438 63.043 62.100 -0.825 0.000 1.148 143 T CB -0.206 68.153 68.868 -0.848 0.000 0.863 143 T HN 0.406 nan 8.240 nan 0.000 0.436 144 K N 0.135 120.035 120.400 -0.834 0.000 2.026 144 K HA -0.173 4.073 4.320 -0.123 0.000 0.208 144 K C 2.116 178.526 176.600 -0.318 0.000 1.048 144 K CA 1.640 57.554 56.287 -0.622 0.000 0.929 144 K CB -0.212 32.018 32.500 -0.451 0.000 0.713 144 K HN 0.601 nan 8.250 nan 0.000 0.439 145 H N -0.199 118.717 119.070 -0.256 0.000 2.353 145 H HA -0.073 4.410 4.556 -0.122 0.000 0.300 145 H C 2.149 177.400 175.328 -0.130 0.000 1.090 145 H CA 1.327 57.282 56.048 -0.156 0.000 1.327 145 H CB 0.149 29.821 29.762 -0.151 0.000 1.383 145 H HN 0.158 nan 8.280 nan 0.000 0.508 146 K N 0.160 120.524 120.400 -0.060 0.000 2.032 146 K HA -0.188 4.059 4.320 -0.123 0.000 0.209 146 K C 1.772 178.437 176.600 0.108 0.000 1.048 146 K CA 1.421 57.700 56.287 -0.013 0.000 0.927 146 K CB -0.039 32.425 32.500 -0.061 0.000 0.712 146 K HN 0.337 nan 8.250 nan 0.000 0.441 147 W N 1.429 122.587 121.300 -0.236 0.000 2.402 147 W HA -0.049 4.536 4.660 -0.126 0.000 0.286 147 W C 1.738 178.183 176.519 -0.123 0.000 1.221 147 W CA 0.516 57.700 57.345 -0.270 0.000 1.257 147 W CB -0.650 28.427 29.460 -0.637 0.000 1.120 147 W HN 0.226 nan 8.180 nan 0.000 0.551 148 E N -0.007 120.266 120.200 0.120 0.000 2.047 148 E HA -0.106 4.170 4.350 -0.123 0.000 0.191 148 E C 2.358 178.867 176.600 -0.153 0.000 0.987 148 E CA 1.474 57.932 56.400 0.097 0.000 0.799 148 E CB -0.400 29.373 29.700 0.121 0.000 0.752 148 E HN 0.086 nan 8.360 nan 0.000 0.449 149 A N 0.892 123.642 122.820 -0.116 0.000 2.015 149 A HA 0.006 4.252 4.320 -0.123 0.000 0.219 149 A C 2.140 179.594 177.584 -0.217 0.000 1.163 149 A CA 1.426 53.353 52.037 -0.184 0.000 0.646 149 A CB -0.221 18.743 19.000 -0.059 0.000 0.806 149 A HN 0.256 nan 8.150 nan 0.000 0.448 150 A N -1.821 120.935 122.820 -0.106 0.000 2.308 150 A HA 0.269 4.515 4.320 -0.123 0.000 0.217 150 A C 0.507 178.127 177.584 0.059 0.000 1.216 150 A CA 0.194 52.229 52.037 -0.003 0.000 0.864 150 A CB -0.511 18.505 19.000 0.028 0.000 0.902 150 A HN 0.596 nan 8.150 nan 0.000 0.499 151 H N -1.235 117.884 119.070 0.083 0.000 2.677 151 H HA -0.134 4.348 4.556 -0.123 0.000 0.321 151 H C 1.074 176.437 175.328 0.058 0.000 1.171 151 H CA 0.569 56.668 56.048 0.086 0.000 1.139 151 H CB -1.969 27.821 29.762 0.046 0.000 1.515 151 H HN 0.291 nan 8.280 nan 0.000 0.423 152 V N -0.105 119.885 119.914 0.126 0.000 2.453 152 V HA -0.227 3.819 4.120 -0.123 0.000 0.247 152 V C 2.632 178.801 176.094 0.125 0.000 1.048 152 V CA 1.931 64.233 62.300 0.004 0.000 1.049 152 V CB -0.522 31.133 31.823 -0.279 0.000 0.672 152 V HN 0.718 nan 8.190 nan 0.000 0.457 153 A N 0.128 123.150 122.820 0.338 0.000 1.883 153 A HA -0.264 3.983 4.320 -0.123 0.000 0.217 153 A C 2.112 179.714 177.584 0.028 0.000 1.186 153 A CA 2.084 54.206 52.037 0.140 0.000 0.624 153 A CB -0.535 18.462 19.000 -0.005 0.000 0.822 153 A HN 0.533 nan 8.150 nan 0.000 0.444 154 E N 0.054 120.296 120.200 0.071 0.000 2.085 154 E HA -0.211 4.066 4.350 -0.123 0.000 0.194 154 E C 2.280 178.878 176.600 -0.004 0.000 0.994 154 E CA 1.711 58.128 56.400 0.028 0.000 0.801 154 E CB -0.238 29.493 29.700 0.051 0.000 0.743 154 E HN 0.746 nan 8.360 nan 0.000 0.453 155 Q N -0.277 119.518 119.800 -0.008 0.000 2.083 155 Q HA -0.056 4.210 4.340 -0.123 0.000 0.198 155 Q C 2.364 178.337 176.000 -0.045 0.000 0.969 155 Q CA 0.843 56.622 55.803 -0.039 0.000 0.838 155 Q CB -0.100 28.593 28.738 -0.075 0.000 0.900 155 Q HN 0.322 nan 8.270 nan 0.000 0.436 156 L N 0.353 121.530 121.223 -0.076 0.000 2.046 156 L HA -0.190 4.076 4.340 -0.123 0.000 0.208 156 L C 2.724 179.599 176.870 0.009 0.000 1.077 156 L CA 1.079 55.879 54.840 -0.068 0.000 0.747 156 L CB -0.406 41.558 42.059 -0.157 0.000 0.896 156 L HN 0.198 nan 8.230 nan 0.000 0.432 157 R N 0.218 120.696 120.500 -0.036 0.000 2.080 157 R HA -0.215 4.052 4.340 -0.123 0.000 0.236 157 R C 2.356 178.603 176.300 -0.087 0.000 1.137 157 R CA 1.659 57.716 56.100 -0.072 0.000 0.943 157 R CB -0.317 29.930 30.300 -0.087 0.000 0.846 157 R HN 0.356 nan 8.270 nan 0.000 0.431 158 A N 0.124 122.915 122.820 -0.048 0.000 1.917 158 A HA -0.252 3.994 4.320 -0.123 0.000 0.219 158 A C 2.022 179.610 177.584 0.007 0.000 1.182 158 A CA 1.633 53.648 52.037 -0.037 0.000 0.633 158 A CB -0.926 18.066 19.000 -0.013 0.000 0.819 158 A HN 0.655 nan 8.150 nan 0.000 0.448 159 Y N 0.493 120.757 120.300 -0.060 0.000 2.089 159 Y HA -0.155 4.319 4.550 -0.126 0.000 0.282 159 Y C 1.969 177.885 175.900 0.026 0.000 1.139 159 Y CA 1.965 60.054 58.100 -0.019 0.000 1.123 159 Y CB -0.484 37.945 38.460 -0.052 0.000 0.980 159 Y HN 0.197 nan 8.280 nan 0.000 0.493 160 L N 0.146 121.312 121.223 -0.094 0.000 2.042 160 L HA -0.215 4.052 4.340 -0.123 0.000 0.210 160 L C 2.308 179.097 176.870 -0.135 0.000 1.076 160 L CA 1.935 56.718 54.840 -0.094 0.000 0.749 160 L CB -0.547 41.595 42.059 0.139 0.000 0.893 160 L HN 0.292 nan 8.230 nan 0.000 0.432 161 E N -0.644 119.345 120.200 -0.352 0.000 2.299 161 E HA -0.032 4.245 4.350 -0.123 0.000 0.193 161 E C 1.621 178.074 176.600 -0.246 0.000 0.998 161 E CA 0.565 56.610 56.400 -0.592 0.000 0.851 161 E CB 0.177 29.451 29.700 -0.709 0.000 0.795 161 E HN 0.548 nan 8.360 nan 0.000 0.492 162 G N -0.147 108.560 108.800 -0.156 0.000 2.560 162 G HA2 -0.062 3.824 3.960 -0.123 0.000 0.212 162 G HA3 -0.062 3.824 3.960 -0.123 0.000 0.212 162 G C 1.237 176.118 174.900 -0.031 0.000 2.038 162 G CA 0.387 45.447 45.100 -0.067 0.000 0.728 162 G HN 0.026 nan 8.290 nan 0.000 0.784 163 T N 0.649 115.208 114.554 0.008 0.000 2.624 163 T HA -0.321 3.955 4.350 -0.123 0.000 0.266 163 T C 2.285 177.018 174.700 0.054 0.000 1.050 163 T CA 1.886 64.062 62.100 0.126 0.000 1.163 163 T CB -0.839 68.143 68.868 0.189 0.000 0.861 163 T HN 0.404 nan 8.240 nan 0.000 0.443 164 c N 1.764 120.150 118.600 -0.355 0.000 2.413 164 c HA -0.080 4.416 4.570 -0.123 0.000 0.276 164 c C 2.941 177.043 174.090 0.020 0.000 1.236 164 c CA 1.282 57.447 56.329 -0.274 0.000 1.735 164 c CB -1.351 40.838 42.510 -0.535 0.000 2.031 164 c HN 0.575 nan 8.230 nan 0.000 0.474 165 V N -0.855 119.073 119.914 0.025 0.000 2.719 165 V HA -0.040 4.006 4.120 -0.123 0.000 0.252 165 V C 2.130 178.225 176.094 0.001 0.000 1.065 165 V CA 2.161 64.495 62.300 0.055 0.000 1.086 165 V CB -1.078 30.828 31.823 0.137 0.000 0.700 165 V HN 0.593 nan 8.190 nan 0.000 0.467 166 E N -0.080 120.125 120.200 0.008 0.000 2.077 166 E HA -0.176 4.100 4.350 -0.123 0.000 0.193 166 E C 1.821 178.285 176.600 -0.227 0.000 0.989 166 E CA 2.023 58.375 56.400 -0.080 0.000 0.800 166 E CB -0.283 29.383 29.700 -0.057 0.000 0.746 166 E HN 0.774 nan 8.360 nan 0.000 0.452 167 W N 0.510 121.686 121.300 -0.207 0.000 2.436 167 W HA -0.048 4.537 4.660 -0.125 0.000 0.284 167 W C 2.084 178.177 176.519 -0.710 0.000 1.225 167 W CA 0.191 57.270 57.345 -0.443 0.000 1.271 167 W CB -0.385 28.904 29.460 -0.286 0.000 1.114 167 W HN 0.117 nan 8.180 nan 0.000 0.559 168 L N 1.241 122.367 121.223 -0.162 0.000 2.012 168 L HA -0.186 4.080 4.340 -0.123 0.000 0.210 168 L C 2.254 178.925 176.870 -0.331 0.000 1.073 168 L CA 1.961 56.704 54.840 -0.161 0.000 0.748 168 L CB -0.815 41.205 42.059 -0.066 0.000 0.891 168 L HN -0.054 nan 8.230 nan 0.000 0.431 169 R N -0.881 119.430 120.500 -0.315 0.000 2.096 169 R HA -0.160 4.106 4.340 -0.123 0.000 0.235 169 R C 2.440 178.574 176.300 -0.278 0.000 1.127 169 R CA 1.468 57.371 56.100 -0.328 0.000 0.968 169 R CB -0.479 29.761 30.300 -0.100 0.000 0.861 169 R HN 0.415 nan 8.270 nan 0.000 0.440 170 R N 0.299 120.585 120.500 -0.356 0.000 2.080 170 R HA -0.193 4.073 4.340 -0.123 0.000 0.236 170 R C 1.849 178.020 176.300 -0.215 0.000 1.137 170 R CA 1.694 57.586 56.100 -0.347 0.000 0.943 170 R CB -0.281 29.656 30.300 -0.604 0.000 0.846 170 R HN 0.170 nan 8.270 nan 0.000 0.431 171 Y N 1.136 121.303 120.300 -0.222 0.000 2.128 171 Y HA -0.222 4.256 4.550 -0.121 0.000 0.284 171 Y C 2.303 177.818 175.900 -0.642 0.000 1.154 171 Y CA 1.072 58.931 58.100 -0.402 0.000 1.149 171 Y CB -0.967 37.232 38.460 -0.435 0.000 0.976 171 Y HN 0.065 nan 8.280 nan 0.000 0.505 172 L N -0.268 120.700 121.223 -0.426 0.000 2.013 172 L HA -0.244 4.022 4.340 -0.123 0.000 0.212 172 L C 2.490 179.194 176.870 -0.277 0.000 1.073 172 L CA 1.634 56.161 54.840 -0.522 0.000 0.753 172 L CB -0.552 40.974 42.059 -0.889 0.000 0.890 172 L HN 0.219 nan 8.230 nan 0.000 0.432 173 E N 0.163 120.283 120.200 -0.133 0.000 2.051 173 E HA -0.194 4.082 4.350 -0.123 0.000 0.192 173 E C 1.901 178.454 176.600 -0.078 0.000 0.991 173 E CA 1.426 57.812 56.400 -0.023 0.000 0.799 173 E CB -0.447 29.261 29.700 0.012 0.000 0.748 173 E HN 0.633 nan 8.360 nan 0.000 0.449 174 N N -0.071 118.571 118.700 -0.097 0.000 2.244 174 N HA -0.084 4.582 4.740 -0.123 0.000 0.183 174 N C 1.404 176.867 175.510 -0.078 0.000 1.016 174 N CA 0.824 53.856 53.050 -0.030 0.000 0.866 174 N CB 0.043 38.578 38.487 0.080 0.000 0.980 174 N HN 0.044 nan 8.380 nan 0.000 0.430 175 G N 0.826 109.393 108.800 -0.388 0.000 3.702 175 G HA2 0.007 3.894 3.960 -0.123 0.000 0.288 175 G HA3 0.007 3.894 3.960 -0.123 0.000 0.288 175 G C 0.904 175.561 174.900 -0.405 0.000 1.193 175 G CA -0.393 44.345 45.100 -0.603 0.000 0.952 175 G HN 0.128 nan 8.290 nan 0.000 0.544 176 K N 0.839 121.117 120.400 -0.202 0.000 2.063 176 K HA -0.148 4.098 4.320 -0.123 0.000 0.208 176 K C 1.876 178.441 176.600 -0.059 0.000 1.048 176 K CA 1.496 57.719 56.287 -0.105 0.000 0.928 176 K CB -0.088 32.394 32.500 -0.030 0.000 0.713 176 K HN 0.429 nan 8.250 nan 0.000 0.442 177 E N -0.317 119.861 120.200 -0.037 0.000 2.130 177 E HA -0.171 4.106 4.350 -0.123 0.000 0.196 177 E C 1.874 178.465 176.600 -0.015 0.000 0.998 177 E CA 1.854 58.251 56.400 -0.004 0.000 0.806 177 E CB -0.028 29.683 29.700 0.019 0.000 0.738 177 E HN 0.412 nan 8.360 nan 0.000 0.459 178 T N 0.888 115.414 114.554 -0.047 0.000 2.837 178 T HA 0.042 4.318 4.350 -0.123 0.000 0.248 178 T C 1.981 176.607 174.700 -0.123 0.000 1.033 178 T CA 0.467 62.530 62.100 -0.062 0.000 1.150 178 T CB -0.062 68.851 68.868 0.075 0.000 0.865 178 T HN 0.029 nan 8.240 nan 0.000 0.425 179 L N 0.775 121.888 121.223 -0.182 0.000 2.179 179 L HA 0.084 4.351 4.340 -0.123 0.000 0.208 179 L C 2.157 179.066 176.870 0.065 0.000 1.096 179 L CA 1.070 55.850 54.840 -0.099 0.000 0.779 179 L CB -0.408 41.458 42.059 -0.322 0.000 0.922 179 L HN 0.246 nan 8.230 nan 0.000 0.443 180 Q N 0.638 120.460 119.800 0.035 0.000 2.204 180 Q HA 0.097 4.363 4.340 -0.123 0.000 0.209 180 Q C 0.230 176.329 176.000 0.164 0.000 0.861 180 Q CA -0.220 55.672 55.803 0.148 0.000 0.971 180 Q CB 0.395 29.209 28.738 0.127 0.000 1.095 180 Q HN 0.459 nan 8.270 nan 0.000 0.486 181 R N 0.484 121.075 120.500 0.152 0.000 2.532 181 R HA 0.444 4.710 4.340 -0.123 0.000 0.272 181 R C -0.461 176.007 176.300 0.280 0.000 1.032 181 R CA -0.235 55.964 56.100 0.164 0.000 1.089 181 R CB 0.861 31.220 30.300 0.098 0.000 1.098 181 R HN -0.164 nan 8.270 nan 0.000 0.526 182 T N -0.874 113.836 114.554 0.259 0.000 2.841 182 T HA 0.326 4.602 4.350 -0.123 0.000 0.283 182 T C -0.932 173.951 174.700 0.305 0.000 1.000 182 T CA -1.065 61.244 62.100 0.347 0.000 0.977 182 T CB 1.751 70.793 68.868 0.289 0.000 0.979 182 T HN 0.522 nan 8.240 nan 0.000 0.446 183 D N 2.037 122.664 120.400 0.378 0.000 2.349 183 D HA 0.527 5.093 4.640 -0.123 0.000 0.232 183 D C 0.107 176.540 176.300 0.221 0.000 1.071 183 D CA -0.211 53.947 54.000 0.264 0.000 0.832 183 D CB 1.687 42.642 40.800 0.259 0.000 1.086 183 D HN 0.897 nan 8.370 nan 0.000 0.504 184 A N 4.015 126.922 122.820 0.145 0.000 2.407 184 A HA 0.446 4.692 4.320 -0.123 0.000 0.248 184 A C -2.178 175.417 177.584 0.017 0.000 1.082 184 A CA -1.007 51.063 52.037 0.054 0.000 0.785 184 A CB -0.033 19.014 19.000 0.080 0.000 1.020 184 A HN 0.303 nan 8.150 nan 0.000 0.489 185 P HA 0.184 nan 4.420 nan 0.000 0.268 185 P C -0.827 176.525 177.300 0.086 0.000 1.204 185 P CA 0.100 63.223 63.100 0.038 0.000 0.768 185 P CB 0.385 31.999 31.700 -0.144 0.000 0.842 186 K N 1.650 122.141 120.400 0.150 0.000 2.227 186 K HA 0.428 4.675 4.320 -0.123 0.000 0.280 186 K C 0.486 177.198 176.600 0.187 0.000 1.041 186 K CA -0.304 56.063 56.287 0.133 0.000 0.905 186 K CB 0.668 33.238 32.500 0.116 0.000 1.068 186 K HN 0.478 nan 8.250 nan 0.000 0.470 187 T N 0.261 114.915 114.554 0.167 0.000 2.912 187 T HA 0.553 4.830 4.350 -0.123 0.000 0.288 187 T C -0.513 174.365 174.700 0.297 0.000 1.030 187 T CA -0.882 61.342 62.100 0.207 0.000 1.020 187 T CB 1.292 70.222 68.868 0.103 0.000 1.056 187 T HN 0.779 nan 8.240 nan 0.000 0.480 188 H N 0.200 119.396 119.070 0.209 0.000 2.948 188 H HA 0.572 5.054 4.556 -0.124 0.000 0.315 188 H C -1.877 173.662 175.328 0.351 0.000 1.360 188 H CA -1.384 54.792 56.048 0.213 0.000 1.125 188 H CB 1.165 31.012 29.762 0.141 0.000 1.844 188 H HN 0.674 nan 8.280 nan 0.000 0.529 189 M N 1.399 121.225 119.600 0.377 0.000 2.602 189 M HA 0.432 4.838 4.480 -0.123 0.000 0.312 189 M C -0.522 176.129 176.300 0.584 0.000 1.181 189 M CA -0.769 54.798 55.300 0.446 0.000 0.910 189 M CB 2.619 35.604 32.600 0.642 0.000 1.723 189 M HN 0.822 nan 8.290 nan 0.000 0.459 190 T N -2.490 112.311 114.554 0.412 0.000 2.924 190 T HA 0.544 4.820 4.350 -0.123 0.000 0.291 190 T C -1.035 173.651 174.700 -0.023 0.000 1.045 190 T CA -0.731 61.551 62.100 0.303 0.000 1.015 190 T CB 1.961 70.991 68.868 0.269 0.000 1.103 190 T HN 0.726 nan 8.240 nan 0.000 0.496 191 H N 0.847 119.761 119.070 -0.260 0.000 2.840 191 H HA 0.382 4.864 4.556 -0.123 0.000 0.340 191 H C -1.713 173.523 175.328 -0.153 0.000 1.004 191 H CA -0.379 55.367 56.048 -0.502 0.000 1.288 191 H CB 1.321 30.428 29.762 -1.093 0.000 1.607 191 H HN 0.895 nan 8.280 nan 0.000 0.522 192 H N 3.033 121.894 119.070 -0.348 0.000 2.771 192 H HA 0.491 4.974 4.556 -0.122 0.000 0.361 192 H C -1.177 173.998 175.328 -0.255 0.000 1.108 192 H CA -0.631 55.311 56.048 -0.178 0.000 1.201 192 H CB 1.884 31.562 29.762 -0.139 0.000 1.681 192 H HN 0.764 nan 8.280 nan 0.000 0.534 193 A N 4.394 126.928 122.820 -0.477 0.000 2.404 193 A HA 0.250 4.496 4.320 -0.123 0.000 0.273 193 A C 0.880 178.203 177.584 -0.434 0.000 1.144 193 A CA -0.378 51.424 52.037 -0.392 0.000 0.806 193 A CB 0.413 19.264 19.000 -0.248 0.000 1.080 193 A HN 0.551 nan 8.150 nan 0.000 0.509 194 V N 2.604 122.325 119.914 -0.321 0.000 2.283 194 V HA -0.040 4.006 4.120 -0.123 0.000 0.243 194 V C 1.450 177.412 176.094 -0.220 0.000 1.039 194 V CA 2.272 64.422 62.300 -0.251 0.000 1.016 194 V CB -0.744 30.932 31.823 -0.245 0.000 0.650 194 V HN 1.098 nan 8.190 nan 0.000 0.449 195 S N -0.975 114.582 115.700 -0.240 0.000 2.929 195 S HA 0.227 4.623 4.470 -0.123 0.000 0.311 195 S C 0.224 174.738 174.600 -0.145 0.000 1.213 195 S CA -0.009 58.083 58.200 -0.179 0.000 0.908 195 S CB 0.921 63.995 63.200 -0.210 0.000 1.287 195 S HN 0.268 nan 8.310 nan 0.000 0.594 196 D N 0.796 121.167 120.400 -0.048 0.000 2.277 196 D HA -0.041 4.526 4.640 -0.123 0.000 0.208 196 D C 1.258 177.578 176.300 0.034 0.000 0.962 196 D CA 1.778 55.782 54.000 0.007 0.000 0.865 196 D CB -0.788 40.044 40.800 0.052 0.000 0.939 196 D HN 0.911 nan 8.370 nan 0.000 0.510 197 H N -0.828 118.214 119.070 -0.046 0.000 2.652 197 H HA 0.397 4.879 4.556 -0.122 0.000 0.274 197 H C -0.060 175.234 175.328 -0.056 0.000 1.021 197 H CA -0.490 55.534 56.048 -0.040 0.000 1.187 197 H CB 0.189 29.933 29.762 -0.031 0.000 1.505 197 H HN 0.191 nan 8.280 nan 0.000 0.530 198 E N 0.067 120.072 120.200 -0.324 0.000 2.407 198 E HA 0.718 4.994 4.350 -0.123 0.000 0.279 198 E C -1.653 174.761 176.600 -0.310 0.000 1.012 198 E CA -1.475 54.756 56.400 -0.282 0.000 0.800 198 E CB 1.758 31.271 29.700 -0.312 0.000 1.276 198 E HN 0.184 nan 8.360 nan 0.000 0.452 199 A N 0.886 123.492 122.820 -0.356 0.000 2.556 199 A HA 0.687 4.933 4.320 -0.123 0.000 0.294 199 A C -0.918 176.338 177.584 -0.546 0.000 1.091 199 A CA -0.763 50.985 52.037 -0.481 0.000 0.704 199 A CB 2.146 20.738 19.000 -0.680 0.000 1.300 199 A HN 0.453 nan 8.150 nan 0.000 0.406 200 T N 2.005 116.250 114.554 -0.515 0.000 2.744 200 T HA 0.487 4.764 4.350 -0.123 0.000 0.291 200 T C -0.371 174.002 174.700 -0.546 0.000 0.957 200 T CA 0.105 61.928 62.100 -0.460 0.000 1.002 200 T CB 0.000 68.683 68.868 -0.309 0.000 0.919 200 T HN 0.402 nan 8.240 nan 0.000 0.468 201 L N 4.141 125.007 121.223 -0.596 0.000 2.272 201 L HA 0.542 4.808 4.340 -0.123 0.000 0.289 201 L C 0.384 177.101 176.870 -0.256 0.000 1.032 201 L CA -0.667 53.881 54.840 -0.487 0.000 0.810 201 L CB 1.191 42.880 42.059 -0.617 0.000 1.205 201 L HN 0.437 nan 8.230 nan 0.000 0.422 202 R N 3.323 123.788 120.500 -0.058 0.000 2.437 202 R HA 0.406 4.673 4.340 -0.123 0.000 0.310 202 R C -1.295 175.092 176.300 0.144 0.000 0.955 202 R CA -0.439 55.635 56.100 -0.043 0.000 0.851 202 R CB 1.626 31.669 30.300 -0.428 0.000 1.161 202 R HN 0.653 nan 8.270 nan 0.000 0.446 203 c N 6.222 124.968 118.600 0.244 0.000 2.295 203 c HA 0.568 5.065 4.570 -0.123 0.000 0.331 203 c C -1.007 173.065 174.090 -0.031 0.000 1.280 203 c CA -0.599 55.783 56.329 0.089 0.000 1.746 203 c CB -0.352 42.058 42.510 -0.167 0.000 2.328 203 c HN 0.919 nan 8.230 nan 0.000 0.521 204 W N 4.001 125.266 121.300 -0.059 0.000 2.551 204 W HA 0.635 5.217 4.660 -0.129 0.000 0.330 204 W C -0.095 176.456 176.519 0.053 0.000 1.063 204 W CA -0.396 56.942 57.345 -0.011 0.000 1.222 204 W CB 1.646 30.919 29.460 -0.312 0.000 1.349 204 W HN 0.907 nan 8.180 nan 0.000 0.536 205 A N 4.384 127.480 122.820 0.461 0.000 2.353 205 A HA 0.840 5.086 4.320 -0.123 0.000 0.299 205 A C -1.476 176.483 177.584 0.625 0.000 1.089 205 A CA -0.560 51.711 52.037 0.390 0.000 0.736 205 A CB 0.638 19.713 19.000 0.125 0.000 1.195 205 A HN 0.670 nan 8.150 nan 0.000 0.447 206 L N 1.189 122.710 121.223 0.497 0.000 2.354 206 L HA 0.546 4.812 4.340 -0.123 0.000 0.264 206 L C 0.437 177.470 176.870 0.273 0.000 1.008 206 L CA -0.833 54.222 54.840 0.358 0.000 0.819 206 L CB 2.144 44.346 42.059 0.238 0.000 1.339 206 L HN 0.939 nan 8.230 nan 0.000 0.420 207 S N 0.772 116.522 115.700 0.085 0.000 3.682 207 S HA -0.211 4.185 4.470 -0.123 0.000 0.354 207 S C -0.395 174.275 174.600 0.116 0.000 1.034 207 S CA 0.830 59.055 58.200 0.042 0.000 1.084 207 S CB -2.211 61.024 63.200 0.059 0.000 0.903 207 S HN 0.552 nan 8.310 nan 0.000 0.470 208 F N -1.182 118.843 119.950 0.125 0.000 2.470 208 F HA 0.892 5.347 4.527 -0.121 0.000 0.329 208 F C -0.424 175.581 175.800 0.342 0.000 1.072 208 F CA -1.686 56.355 58.000 0.067 0.000 0.989 208 F CB 0.816 39.653 39.000 -0.272 0.000 1.193 208 F HN 0.091 nan 8.300 nan 0.000 0.481 209 Y N 2.896 123.476 120.300 0.467 0.000 2.482 209 Y HA 0.545 5.016 4.550 -0.132 0.000 0.334 209 Y C -2.953 173.267 175.900 0.534 0.000 1.091 209 Y CA -2.417 55.982 58.100 0.498 0.000 1.027 209 Y CB 2.448 41.103 38.460 0.324 0.000 1.306 209 Y HN 0.502 nan 8.280 nan 0.000 0.446 210 P HA 0.274 nan 4.420 nan 0.000 0.297 210 P C -0.213 177.013 177.300 -0.123 0.000 1.303 210 P CA 0.308 62.928 63.100 -0.800 0.000 0.753 210 P CB 0.933 32.210 31.700 -0.705 0.000 1.281 211 A N -1.210 121.324 122.820 -0.477 0.000 2.016 211 A HA -0.065 4.181 4.320 -0.123 0.000 0.217 211 A C 1.097 178.641 177.584 -0.067 0.000 1.162 211 A CA 0.894 52.616 52.037 -0.524 0.000 0.662 211 A CB -1.164 17.085 19.000 -1.252 0.000 0.812 211 A HN 0.592 nan 8.150 nan 0.000 0.450 212 E N 0.097 120.204 120.200 -0.155 0.000 2.480 212 E HA 0.327 4.604 4.350 -0.123 0.000 0.258 212 E C -0.531 176.012 176.600 -0.094 0.000 0.984 212 E CA 0.516 56.837 56.400 -0.132 0.000 0.930 212 E CB -0.023 29.570 29.700 -0.178 0.000 0.936 212 E HN 0.413 nan 8.360 nan 0.000 0.466 213 I N 3.158 123.677 120.570 -0.085 0.000 2.842 213 I HA 0.302 4.398 4.170 -0.123 0.000 0.297 213 I C -1.380 174.673 176.117 -0.108 0.000 1.380 213 I CA -0.409 60.818 61.300 -0.122 0.000 1.018 213 I CB 2.254 40.061 38.000 -0.322 0.000 1.311 213 I HN 0.491 nan 8.210 nan 0.000 0.439 214 T N 7.087 121.580 114.554 -0.101 0.000 2.786 214 T HA 0.551 4.828 4.350 -0.123 0.000 0.283 214 T C -1.020 173.633 174.700 -0.078 0.000 0.992 214 T CA -0.319 61.735 62.100 -0.076 0.000 0.954 214 T CB 1.301 70.135 68.868 -0.058 0.000 0.934 214 T HN 0.293 nan 8.240 nan 0.000 0.440 215 L N 4.785 125.965 121.223 -0.071 0.000 2.342 215 L HA 0.678 4.944 4.340 -0.123 0.000 0.276 215 L C 0.075 176.915 176.870 -0.050 0.000 0.997 215 L CA -0.025 54.766 54.840 -0.083 0.000 0.838 215 L CB 1.143 43.153 42.059 -0.082 0.000 1.224 215 L HN 0.867 nan 8.230 nan 0.000 0.416 216 T N -0.177 114.347 114.554 -0.050 0.000 2.887 216 T HA 0.664 4.941 4.350 -0.123 0.000 0.292 216 T C -0.964 173.750 174.700 0.023 0.000 1.087 216 T CA -0.717 61.401 62.100 0.030 0.000 1.009 216 T CB 1.221 70.117 68.868 0.046 0.000 1.203 216 T HN 0.429 nan 8.240 nan 0.000 0.518 217 W N 0.406 121.789 121.300 0.139 0.000 2.736 217 W HA 0.613 5.198 4.660 -0.124 0.000 0.335 217 W C -0.141 176.487 176.519 0.182 0.000 1.059 217 W CA -0.616 56.851 57.345 0.203 0.000 1.226 217 W CB 2.093 31.667 29.460 0.190 0.000 1.416 217 W HN 0.668 nan 8.180 nan 0.000 0.505 218 Q N 2.063 122.175 119.800 0.520 0.000 2.433 218 Q HA 0.573 4.840 4.340 -0.123 0.000 0.279 218 Q C -0.920 175.192 176.000 0.187 0.000 1.105 218 Q CA -1.404 54.562 55.803 0.270 0.000 0.815 218 Q CB 3.163 31.992 28.738 0.152 0.000 1.403 218 Q HN 0.374 nan 8.270 nan 0.000 0.435 219 R N 1.454 121.930 120.500 -0.039 0.000 2.451 219 R HA 0.154 4.420 4.340 -0.123 0.000 0.307 219 R C -1.113 175.087 176.300 -0.166 0.000 0.965 219 R CA -0.207 55.694 56.100 -0.332 0.000 0.865 219 R CB 0.639 30.607 30.300 -0.553 0.000 1.174 219 R HN 0.646 nan 8.270 nan 0.000 0.455 220 D N 3.677 124.003 120.400 -0.124 0.000 2.701 220 D HA -0.195 4.371 4.640 -0.123 0.000 0.235 220 D C 0.759 177.053 176.300 -0.009 0.000 1.155 220 D CA 1.887 55.861 54.000 -0.043 0.000 0.649 220 D CB -1.106 39.665 40.800 -0.049 0.000 1.050 220 D HN 1.080 nan 8.370 nan 0.000 0.425 221 G N -0.817 107.996 108.800 0.022 0.000 2.166 221 G HA2 -0.342 3.544 3.960 -0.123 0.000 0.260 221 G HA3 -0.342 3.544 3.960 -0.123 0.000 0.260 221 G C -0.034 174.857 174.900 -0.015 0.000 0.986 221 G CA 0.621 45.732 45.100 0.018 0.000 0.683 221 G HN 0.490 nan 8.290 nan 0.000 0.527 222 E N 1.115 121.305 120.200 -0.016 0.000 2.191 222 E HA 0.364 4.640 4.350 -0.123 0.000 0.278 222 E C -0.590 176.011 176.600 0.001 0.000 0.972 222 E CA -0.836 55.554 56.400 -0.017 0.000 0.804 222 E CB 1.301 30.989 29.700 -0.021 0.000 1.110 222 E HN 0.243 nan 8.360 nan 0.000 0.394 223 D N 1.964 122.363 120.400 -0.002 0.000 2.414 223 D HA 0.011 4.577 4.640 -0.123 0.000 0.242 223 D C 0.272 176.604 176.300 0.054 0.000 1.129 223 D CA 0.296 54.309 54.000 0.022 0.000 0.885 223 D CB 0.889 41.688 40.800 -0.001 0.000 1.198 223 D HN 0.199 nan 8.370 nan 0.000 0.437 224 Q N 1.402 121.266 119.800 0.107 0.000 2.404 224 Q HA 0.091 4.357 4.340 -0.123 0.000 0.368 224 Q C 0.888 176.950 176.000 0.103 0.000 0.939 224 Q CA -0.159 55.715 55.803 0.118 0.000 1.099 224 Q CB 0.652 29.509 28.738 0.199 0.000 1.284 224 Q HN 0.411 nan 8.270 nan 0.000 0.421 225 T N 0.430 115.025 114.554 0.069 0.000 2.708 225 T HA -0.174 4.103 4.350 -0.123 0.000 0.266 225 T C 1.659 176.385 174.700 0.043 0.000 1.037 225 T CA 1.425 63.558 62.100 0.056 0.000 1.146 225 T CB 0.267 69.154 68.868 0.032 0.000 0.865 225 T HN 0.315 nan 8.240 nan 0.000 0.435 226 Q N 0.469 120.289 119.800 0.033 0.000 2.291 226 Q HA -0.028 4.239 4.340 -0.123 0.000 0.205 226 Q C 0.938 176.951 176.000 0.022 0.000 0.970 226 Q CA 0.911 56.727 55.803 0.022 0.000 0.876 226 Q CB 0.303 29.050 28.738 0.016 0.000 0.935 226 Q HN 0.413 nan 8.270 nan 0.000 0.455 227 D N -0.555 119.865 120.400 0.033 0.000 2.501 227 D HA 0.097 4.663 4.640 -0.123 0.000 0.226 227 D C -0.620 175.689 176.300 0.015 0.000 1.198 227 D CA 0.183 54.195 54.000 0.020 0.000 0.830 227 D CB 0.855 41.672 40.800 0.029 0.000 1.014 227 D HN -0.008 nan 8.370 nan 0.000 0.496 228 T N 0.782 115.362 114.554 0.043 0.000 2.807 228 T HA 0.189 4.466 4.350 -0.123 0.000 0.279 228 T C -0.169 174.565 174.700 0.057 0.000 0.993 228 T CA -0.581 61.561 62.100 0.070 0.000 0.970 228 T CB 2.658 71.624 68.868 0.163 0.000 0.950 228 T HN -0.022 nan 8.240 nan 0.000 0.441 229 E N 3.177 123.420 120.200 0.072 0.000 2.167 229 E HA 0.435 4.711 4.350 -0.123 0.000 0.284 229 E C -1.285 175.322 176.600 0.011 0.000 1.016 229 E CA -0.714 55.722 56.400 0.060 0.000 0.817 229 E CB 0.556 30.334 29.700 0.131 0.000 1.080 229 E HN 0.255 nan 8.360 nan 0.000 0.397 230 L N 6.195 127.347 121.223 -0.120 0.000 2.362 230 L HA 0.399 4.665 4.340 -0.123 0.000 0.275 230 L C -0.946 175.683 176.870 -0.402 0.000 0.998 230 L CA -0.908 53.805 54.840 -0.211 0.000 0.820 230 L CB 1.718 43.721 42.059 -0.092 0.000 1.270 230 L HN 0.454 nan 8.230 nan 0.000 0.415 231 V N 1.380 120.888 119.914 -0.678 0.000 2.850 231 V HA 0.601 4.647 4.120 -0.123 0.000 0.315 231 V C 0.082 175.963 176.094 -0.354 0.000 1.064 231 V CA -0.905 61.022 62.300 -0.622 0.000 0.979 231 V CB 1.533 32.754 31.823 -1.002 0.000 1.039 231 V HN 0.905 nan 8.190 nan 0.000 0.452 232 E N 1.754 121.817 120.200 -0.229 0.000 2.452 232 E HA 0.087 4.363 4.350 -0.123 0.000 0.261 232 E C -0.050 176.506 176.600 -0.074 0.000 0.987 232 E CA -0.193 56.133 56.400 -0.124 0.000 0.926 232 E CB 0.494 30.143 29.700 -0.086 0.000 0.934 232 E HN 0.887 nan 8.360 nan 0.000 0.452 233 T N 5.508 120.054 114.554 -0.012 0.000 2.905 233 T HA 0.026 4.302 4.350 -0.123 0.000 0.299 233 T C 0.070 174.845 174.700 0.125 0.000 1.024 233 T CA 0.326 62.483 62.100 0.095 0.000 1.151 233 T CB 0.059 68.987 68.868 0.100 0.000 0.987 233 T HN 0.476 nan 8.240 nan 0.000 0.535 234 R N 3.236 123.853 120.500 0.195 0.000 2.795 234 R HA 0.633 4.899 4.340 -0.123 0.000 0.275 234 R C -3.263 173.161 176.300 0.206 0.000 0.981 234 R CA -2.492 53.714 56.100 0.176 0.000 0.917 234 R CB 1.447 31.814 30.300 0.111 0.000 1.202 234 R HN 0.268 nan 8.270 nan 0.000 0.469 235 P HA 0.131 nan 4.420 nan 0.000 0.285 235 P C -0.109 177.104 177.300 -0.145 0.000 1.259 235 P CA -0.304 62.693 63.100 -0.172 0.000 0.794 235 P CB 1.772 33.392 31.700 -0.133 0.000 0.940 236 A N 2.893 125.571 122.820 -0.236 0.000 2.067 236 A HA 0.281 4.528 4.320 -0.123 0.000 0.217 236 A C 1.654 179.167 177.584 -0.118 0.000 1.156 236 A CA 1.492 53.449 52.037 -0.134 0.000 0.683 236 A CB -1.246 17.669 19.000 -0.143 0.000 0.808 236 A HN 0.708 nan 8.150 nan 0.000 0.455 237 G N -0.159 108.547 108.800 -0.158 0.000 2.218 237 G HA2 -0.242 3.644 3.960 -0.123 0.000 0.216 237 G HA3 -0.242 3.644 3.960 -0.123 0.000 0.216 237 G C 0.308 175.139 174.900 -0.115 0.000 0.994 237 G CA 0.738 45.770 45.100 -0.114 0.000 0.637 237 G HN 0.811 nan 8.290 nan 0.000 0.505 238 D N -0.192 120.127 120.400 -0.136 0.000 2.462 238 D HA 0.456 5.022 4.640 -0.123 0.000 0.221 238 D C 1.654 177.879 176.300 -0.125 0.000 1.173 238 D CA 0.492 54.427 54.000 -0.109 0.000 0.831 238 D CB -0.199 40.550 40.800 -0.084 0.000 1.001 238 D HN 1.564 nan 8.370 nan 0.000 0.499 239 G N 0.034 108.725 108.800 -0.181 0.000 2.194 239 G HA2 -0.254 3.632 3.960 -0.123 0.000 0.236 239 G HA3 -0.254 3.632 3.960 -0.123 0.000 0.236 239 G C 0.507 175.283 174.900 -0.207 0.000 0.987 239 G CA 0.409 45.410 45.100 -0.164 0.000 0.635 239 G HN 0.823 nan 8.290 nan 0.000 0.520 240 T N -1.528 112.850 114.554 -0.293 0.000 2.923 240 T HA 0.818 5.094 4.350 -0.123 0.000 0.281 240 T C -0.158 174.103 174.700 -0.730 0.000 0.995 240 T CA -0.760 61.164 62.100 -0.294 0.000 0.985 240 T CB 2.179 70.981 68.868 -0.110 0.000 1.114 240 T HN 0.416 nan 8.240 nan 0.000 0.548 241 F N -0.401 119.289 119.950 -0.435 0.000 2.631 241 F HA 0.641 5.048 4.527 -0.200 0.000 0.328 241 F C 0.301 175.530 175.800 -0.951 0.000 1.067 241 F CA -0.981 56.628 58.000 -0.652 0.000 0.969 241 F CB 2.385 40.964 39.000 -0.702 0.000 1.332 241 F HN 0.562 nan 8.300 nan 0.000 0.490 242 Q N 1.173 120.861 119.800 -0.186 0.000 2.379 242 Q HA 0.585 4.852 4.340 -0.123 0.000 0.278 242 Q C -1.488 174.760 176.000 0.414 0.000 1.068 242 Q CA -1.237 54.691 55.803 0.208 0.000 0.816 242 Q CB 3.831 32.730 28.738 0.268 0.000 1.387 242 Q HN 0.558 nan 8.270 nan 0.000 0.413 243 K N 1.713 122.433 120.400 0.533 0.000 2.568 243 K HA 0.523 4.769 4.320 -0.123 0.000 0.273 243 K C -1.937 174.794 176.600 0.218 0.000 0.951 243 K CA -0.605 55.849 56.287 0.278 0.000 0.854 243 K CB 1.974 34.634 32.500 0.267 0.000 1.424 243 K HN 0.734 nan 8.250 nan 0.000 0.427 244 W N 0.814 122.025 121.300 -0.147 0.000 3.062 244 W HA 0.838 5.430 4.660 -0.112 0.000 0.336 244 W C -1.971 174.420 176.519 -0.213 0.000 1.224 244 W CA -1.112 56.005 57.345 -0.379 0.000 1.159 244 W CB 1.385 30.196 29.460 -1.082 0.000 1.454 244 W HN 0.695 nan 8.180 nan 0.000 0.569 245 A N 1.238 124.271 122.820 0.356 0.000 2.459 245 A HA 0.830 5.077 4.320 -0.123 0.000 0.296 245 A C -1.534 176.430 177.584 0.635 0.000 1.039 245 A CA -0.408 51.880 52.037 0.417 0.000 0.698 245 A CB 1.202 20.368 19.000 0.276 0.000 1.261 245 A HN 1.382 nan 8.150 nan 0.000 0.405 246 A N 1.285 124.385 122.820 0.467 0.000 2.435 246 A HA 0.889 5.135 4.320 -0.123 0.000 0.304 246 A C -0.451 177.004 177.584 -0.215 0.000 1.064 246 A CA -0.282 51.818 52.037 0.105 0.000 0.727 246 A CB 1.455 20.448 19.000 -0.012 0.000 1.284 246 A HN 2.101 nan 8.150 nan 0.000 0.415 247 V N -0.851 118.681 119.914 -0.637 0.000 3.040 247 V HA 0.811 4.857 4.120 -0.123 0.000 0.312 247 V C -0.461 175.275 176.094 -0.596 0.000 1.115 247 V CA -0.925 60.991 62.300 -0.639 0.000 0.998 247 V CB 1.495 32.723 31.823 -0.992 0.000 1.042 247 V HN 0.665 nan 8.190 nan 0.000 0.433 248 V N 2.278 121.930 119.914 -0.436 0.000 2.370 248 V HA 0.467 4.513 4.120 -0.123 0.000 0.279 248 V C -0.143 175.689 176.094 -0.437 0.000 1.029 248 V CA -0.375 61.689 62.300 -0.393 0.000 0.870 248 V CB 1.381 33.057 31.823 -0.245 0.000 0.984 248 V HN 0.695 nan 8.190 nan 0.000 0.451 249 V N 8.326 127.932 119.914 -0.514 0.000 2.334 249 V HA 0.372 4.419 4.120 -0.123 0.000 0.281 249 V C -2.207 173.750 176.094 -0.228 0.000 1.016 249 V CA -1.823 60.181 62.300 -0.492 0.000 0.832 249 V CB 1.735 33.154 31.823 -0.674 0.000 0.999 249 V HN 0.721 nan 8.190 nan 0.000 0.439 250 P HA 0.206 nan 4.420 nan 0.000 0.272 250 P C -0.114 177.193 177.300 0.012 0.000 1.240 250 P CA -0.235 62.856 63.100 -0.016 0.000 0.791 250 P CB 0.442 32.173 31.700 0.051 0.000 0.978 251 S N 0.609 116.327 115.700 0.030 0.000 2.544 251 S HA 0.331 4.727 4.470 -0.123 0.000 0.290 251 S C 1.384 176.022 174.600 0.063 0.000 1.276 251 S CA 1.031 59.258 58.200 0.044 0.000 1.075 251 S CB -0.911 62.321 63.200 0.054 0.000 0.849 251 S HN 0.927 nan 8.310 nan 0.000 0.494 252 G N 2.825 111.670 108.800 0.075 0.000 2.136 252 G HA2 -0.243 3.643 3.960 -0.123 0.000 0.242 252 G HA3 -0.243 3.643 3.960 -0.123 0.000 0.242 252 G C 0.252 175.216 174.900 0.107 0.000 0.989 252 G CA 0.235 45.387 45.100 0.086 0.000 0.682 252 G HN 0.692 nan 8.290 nan 0.000 0.522 253 Q N -1.122 118.755 119.800 0.129 0.000 2.189 253 Q HA 0.239 4.505 4.340 -0.123 0.000 0.223 253 Q C 1.786 177.952 176.000 0.277 0.000 0.828 253 Q CA 0.163 56.077 55.803 0.184 0.000 0.967 253 Q CB 0.383 29.249 28.738 0.213 0.000 1.139 253 Q HN 0.519 nan 8.270 nan 0.000 0.497 254 E N 1.720 122.056 120.200 0.227 0.000 2.147 254 E HA -0.286 3.990 4.350 -0.123 0.000 0.199 254 E C 1.835 178.648 176.600 0.355 0.000 1.005 254 E CA 1.770 58.337 56.400 0.279 0.000 0.810 254 E CB -0.064 29.817 29.700 0.301 0.000 0.736 254 E HN 0.425 nan 8.360 nan 0.000 0.460 255 Q N 0.605 120.567 119.800 0.270 0.000 2.364 255 Q HA -0.147 4.120 4.340 -0.123 0.000 0.209 255 Q C 1.613 177.726 176.000 0.187 0.000 0.977 255 Q CA 1.086 57.019 55.803 0.216 0.000 0.885 255 Q CB -0.063 28.763 28.738 0.148 0.000 0.941 255 Q HN 0.212 nan 8.270 nan 0.000 0.464 256 R N -0.753 119.855 120.500 0.180 0.000 2.193 256 R HA 0.050 4.316 4.340 -0.123 0.000 0.213 256 R C -0.153 176.142 176.300 -0.009 0.000 1.055 256 R CA 0.397 56.512 56.100 0.025 0.000 0.995 256 R CB 0.172 30.392 30.300 -0.133 0.000 0.893 256 R HN 0.237 nan 8.270 nan 0.000 0.459 257 Y N 0.689 121.105 120.300 0.193 0.000 2.330 257 Y HA 0.184 4.660 4.550 -0.123 0.000 0.336 257 Y C 0.425 176.577 175.900 0.422 0.000 1.036 257 Y CA -0.555 57.726 58.100 0.303 0.000 1.125 257 Y CB 1.796 40.382 38.460 0.210 0.000 1.194 257 Y HN -0.107 nan 8.280 nan 0.000 0.469 258 T N -0.407 114.481 114.554 0.556 0.000 2.876 258 T HA 0.445 4.721 4.350 -0.123 0.000 0.289 258 T C -0.856 173.866 174.700 0.037 0.000 1.014 258 T CA -0.887 61.372 62.100 0.266 0.000 0.986 258 T CB 1.114 70.029 68.868 0.078 0.000 1.021 258 T HN 0.757 nan 8.240 nan 0.000 0.458 259 c N 4.339 122.618 118.600 -0.536 0.000 2.319 259 c HA 0.558 5.055 4.570 -0.123 0.000 0.335 259 c C -0.274 173.453 174.090 -0.605 0.000 1.274 259 c CA -0.401 55.365 56.329 -0.938 0.000 1.806 259 c CB -0.849 40.767 42.510 -1.491 0.000 2.329 259 c HN 0.991 nan 8.230 nan 0.000 0.524 260 H N 4.414 123.304 119.070 -0.300 0.000 2.481 260 H HA 0.498 4.980 4.556 -0.124 0.000 0.333 260 H C -0.813 174.423 175.328 -0.153 0.000 1.066 260 H CA -0.303 55.651 56.048 -0.157 0.000 1.209 260 H CB 1.799 31.508 29.762 -0.089 0.000 1.445 260 H HN 0.543 nan 8.280 nan 0.000 0.488 261 V N 4.434 124.313 119.914 -0.057 0.000 2.378 261 V HA 0.213 4.259 4.120 -0.123 0.000 0.288 261 V C -0.217 175.859 176.094 -0.030 0.000 1.016 261 V CA -0.794 61.465 62.300 -0.069 0.000 0.840 261 V CB 1.707 33.474 31.823 -0.095 0.000 0.994 261 V HN 0.724 nan 8.190 nan 0.000 0.431 262 Q N 4.010 123.791 119.800 -0.031 0.000 2.316 262 Q HA 0.662 4.929 4.340 -0.123 0.000 0.264 262 Q C -0.942 175.057 176.000 -0.002 0.000 0.987 262 Q CA -0.589 55.205 55.803 -0.015 0.000 0.852 262 Q CB 2.468 31.189 28.738 -0.028 0.000 1.287 262 Q HN 0.812 nan 8.270 nan 0.000 0.448 263 H N 1.127 120.143 119.070 -0.091 0.000 3.121 263 H HA 0.022 4.501 4.556 -0.128 0.000 0.337 263 H C -0.311 174.990 175.328 -0.045 0.000 1.198 263 H CA -0.199 55.788 56.048 -0.102 0.000 1.274 263 H CB 1.810 31.475 29.762 -0.161 0.000 1.954 263 H HN 0.895 nan 8.280 nan 0.000 0.531 264 E N 2.417 122.365 120.200 -0.420 0.000 2.160 264 E HA -0.107 4.169 4.350 -0.123 0.000 0.195 264 E C 1.538 178.183 176.600 0.074 0.000 0.991 264 E CA 1.331 57.632 56.400 -0.164 0.000 0.810 264 E CB -0.109 29.450 29.700 -0.234 0.000 0.742 264 E HN 0.770 nan 8.360 nan 0.000 0.466 265 G N 0.441 109.458 108.800 0.361 0.000 2.598 265 G HA2 -0.043 3.843 3.960 -0.123 0.000 0.215 265 G HA3 -0.043 3.843 3.960 -0.123 0.000 0.215 265 G C 0.680 175.694 174.900 0.191 0.000 1.131 265 G CA -0.070 45.221 45.100 0.319 0.000 0.785 265 G HN 0.061 nan 8.290 nan 0.000 0.539 266 L N 1.090 122.412 121.223 0.165 0.000 2.312 266 L HA 0.255 4.521 4.340 -0.123 0.000 0.281 266 L C -0.749 176.159 176.870 0.064 0.000 1.070 266 L CA -1.763 53.133 54.840 0.092 0.000 0.805 266 L CB 1.907 44.010 42.059 0.072 0.000 1.174 266 L HN -0.043 nan 8.230 nan 0.000 0.434 267 P HA -0.080 nan 4.420 nan 0.000 0.223 267 P C -0.330 176.986 177.300 0.027 0.000 1.151 267 P CA 0.998 64.120 63.100 0.036 0.000 0.787 267 P CB 0.292 32.011 31.700 0.032 0.000 0.788 268 K N -0.421 119.994 120.400 0.026 0.000 2.562 268 K HA 0.414 4.660 4.320 -0.123 0.000 0.267 268 K C -3.165 173.447 176.600 0.019 0.000 0.938 268 K CA -1.899 54.399 56.287 0.020 0.000 0.840 268 K CB 1.937 34.447 32.500 0.016 0.000 1.390 268 K HN -0.338 nan 8.250 nan 0.000 0.428 269 P HA 0.056 nan 4.420 nan 0.000 0.266 269 P C -0.684 176.619 177.300 0.006 0.000 1.195 269 P CA -0.046 63.064 63.100 0.017 0.000 0.768 269 P CB 0.451 32.168 31.700 0.029 0.000 0.838 270 L N 2.132 123.344 121.223 -0.018 0.000 2.357 270 L HA 0.420 4.686 4.340 -0.123 0.000 0.273 270 L C 0.785 177.583 176.870 -0.121 0.000 1.080 270 L CA -0.162 54.647 54.840 -0.052 0.000 0.803 270 L CB 0.882 42.907 42.059 -0.057 0.000 1.174 270 L HN 0.293 nan 8.230 nan 0.000 0.443 271 T N 3.692 118.151 114.554 -0.158 0.000 2.833 271 T HA 0.567 4.843 4.350 -0.123 0.000 0.297 271 T C -0.347 174.226 174.700 -0.212 0.000 1.015 271 T CA -0.409 61.502 62.100 -0.315 0.000 0.963 271 T CB 0.648 69.390 68.868 -0.211 0.000 0.955 271 T HN 0.256 nan 8.240 nan 0.000 0.449 272 L N 3.005 124.077 121.223 -0.250 0.000 2.334 272 L HA 0.751 5.017 4.340 -0.123 0.000 0.273 272 L C 0.159 177.007 176.870 -0.036 0.000 1.013 272 L CA -1.088 53.682 54.840 -0.117 0.000 0.816 272 L CB 2.110 44.101 42.059 -0.112 0.000 1.278 272 L HN 0.390 nan 8.230 nan 0.000 0.431 273 R N 1.175 121.720 120.500 0.075 0.000 2.698 273 R HA 0.290 4.556 4.340 -0.123 0.000 0.275 273 R C -1.658 174.800 176.300 0.264 0.000 1.001 273 R CA -0.671 55.550 56.100 0.201 0.000 0.896 273 R CB 2.251 32.636 30.300 0.142 0.000 1.218 273 R HN 0.669 nan 8.270 nan 0.000 0.462 274 W N 5.931 127.348 121.300 0.196 0.000 2.358 274 W HA 0.234 4.820 4.660 -0.124 0.000 0.307 274 W C -0.941 175.649 176.519 0.119 0.000 1.203 274 W CA 0.279 57.724 57.345 0.167 0.000 1.279 274 W CB 0.593 30.182 29.460 0.215 0.000 1.264 274 W HN 0.812 nan 8.180 nan 0.000 0.474 275 E N 0.000 120.055 120.200 -0.242 0.000 2.725 275 E HA 0.000 4.276 4.350 -0.123 0.000 0.291 275 E CA 0.000 56.315 56.400 -0.141 0.000 0.976 275 E CB 0.000 29.692 29.700 -0.014 0.000 0.812 275 E HN 0.000 nan 8.360 nan 0.000 0.440