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 2afa_1_B DATA FIRST_RESID 3 DATA SEQUENCE LKWFNTLSHN RWLEQETDRI FNFGKNAVVP TGFGWLGNKG QIKEEXGTHL DATA SEQUENCE WITARXLHVY SVAASXGRPG AYDLVDHGIK AXNGALRDKK YGGWYACVND DATA SEQUENCE QGVVDASKQG YQHFFALLGA ASAVTTGHPE ARKLLDYTIE VIEKYFWSEE DATA SEQUENCE EQXCLESWDE AFSQTEDYRG GNANXHAVEA FLIVYDVTHD KKWLDRALRI DATA SEQUENCE ASVIIHDVAR NGDYRVNEHF DSQWNPIRDY NKDNPAHRFR AYGGTPGHWI DATA SEQUENCE EWGRLXLHLH AALEARFETP PAWLLEDAKG LFHATIRDAW APDGADGFVY DATA SEQUENCE SVXDWDGKPI VRERVRWPIV EAXGTAYALY TLTDDSQYEE WYQKWWDYCI DATA SEQUENCE KYLXDYENGS WWQELDADNK VTTXXXXGKQ DIYHLLHCLV IPRLPLAPGL DATA SEQUENCE APAVAAGLLD INA 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 3 L HA 0.000 nan 4.340 nan 0.000 0.249 3 L C 0.000 176.715 176.870 -0.258 0.000 1.165 3 L CA 0.000 54.692 54.840 -0.247 0.000 0.813 3 L CB 0.000 41.986 42.059 -0.121 0.000 0.961 4 K N 0.572 120.932 120.400 -0.068 0.000 2.334 4 K HA 0.292 4.612 4.320 0.000 0.000 0.265 4 K C -0.770 175.958 176.600 0.213 0.000 1.039 4 K CA -0.410 55.880 56.287 0.005 0.000 0.920 4 K CB 1.046 33.580 32.500 0.057 0.000 1.160 4 K HN 0.251 nan 8.250 nan 0.000 0.451 5 W N 1.286 122.426 121.300 -0.267 0.000 3.298 5 W HA 0.208 4.868 4.660 0.000 0.000 0.239 5 W C 0.192 176.649 176.519 -0.103 0.000 1.082 5 W CA -0.549 56.604 57.345 -0.320 0.000 1.711 5 W CB -0.317 28.704 29.460 -0.731 0.000 0.944 5 W HN 0.311 nan 8.180 nan 0.000 0.712 6 F N 2.701 122.701 119.950 0.083 0.000 2.629 6 F HA -0.051 4.476 4.527 0.000 0.000 0.377 6 F C 1.297 177.190 175.800 0.154 0.000 1.101 6 F CA 0.436 58.474 58.000 0.063 0.000 1.301 6 F CB -0.864 38.006 39.000 -0.218 0.000 1.062 6 F HN 0.159 nan 8.300 nan 0.000 0.583 7 N N -1.305 117.650 118.700 0.425 0.000 2.714 7 N HA -0.196 4.544 4.740 0.000 0.000 0.250 7 N C -0.600 175.049 175.510 0.232 0.000 1.117 7 N CA 0.789 54.017 53.050 0.296 0.000 0.719 7 N CB -1.173 37.484 38.487 0.283 0.000 1.081 7 N HN 0.723 nan 8.380 nan 0.000 0.557 8 T N -2.655 112.046 114.554 0.245 0.000 2.797 8 T HA 0.547 4.897 4.350 0.000 0.000 0.279 8 T C 1.144 175.938 174.700 0.157 0.000 0.991 8 T CA -1.008 61.200 62.100 0.180 0.000 0.979 8 T CB 1.815 70.785 68.868 0.170 0.000 0.943 8 T HN 0.089 nan 8.240 nan 0.000 0.444 9 L N 2.293 123.581 121.223 0.108 0.000 2.131 9 L HA -0.116 4.224 4.340 0.000 0.000 0.210 9 L C 3.070 179.976 176.870 0.061 0.000 1.092 9 L CA 1.586 56.473 54.840 0.079 0.000 0.759 9 L CB -0.697 41.398 42.059 0.059 0.000 0.903 9 L HN 0.926 nan 8.230 nan 0.000 0.435 10 S N -1.028 114.706 115.700 0.057 0.000 2.348 10 S HA -0.315 4.155 4.470 0.000 0.000 0.221 10 S C 1.950 176.565 174.600 0.024 0.000 1.033 10 S CA 1.516 59.732 58.200 0.027 0.000 1.010 10 S CB -0.745 62.457 63.200 0.004 0.000 0.891 10 S HN 0.526 nan 8.310 nan 0.000 0.442 11 H N 2.572 121.593 119.070 -0.081 0.000 2.353 11 H HA 0.047 4.603 4.556 0.000 0.000 0.300 11 H C 1.853 177.197 175.328 0.027 0.000 1.090 11 H CA 2.029 57.993 56.048 -0.140 0.000 1.327 11 H CB -0.641 29.029 29.762 -0.154 0.000 1.383 11 H HN 0.357 nan 8.280 nan 0.000 0.508 12 N N 0.150 118.842 118.700 -0.014 0.000 2.244 12 N HA -0.079 4.661 4.740 0.000 0.000 0.183 12 N C 1.864 177.343 175.510 -0.052 0.000 1.016 12 N CA 0.874 53.899 53.050 -0.042 0.000 0.866 12 N CB -0.173 38.349 38.487 0.057 0.000 0.980 12 N HN 0.380 nan 8.380 nan 0.000 0.430 13 R N -1.057 119.429 120.500 -0.023 0.000 2.092 13 R HA -0.113 4.227 4.340 0.000 0.000 0.231 13 R C 1.870 178.126 176.300 -0.073 0.000 1.119 13 R CA 1.034 57.114 56.100 -0.034 0.000 0.970 13 R CB -0.302 29.990 30.300 -0.012 0.000 0.864 13 R HN 0.350 nan 8.270 nan 0.000 0.440 14 W N 1.448 122.605 121.300 -0.237 0.000 2.355 14 W HA -0.157 4.503 4.660 0.000 0.000 0.309 14 W C 1.635 177.979 176.519 -0.291 0.000 1.206 14 W CA 1.344 58.521 57.345 -0.281 0.000 1.284 14 W CB -0.311 28.910 29.460 -0.399 0.000 1.145 14 W HN -0.047 nan 8.180 nan 0.000 0.502 15 L N 0.237 121.395 121.223 -0.109 0.000 2.042 15 L HA -0.261 4.079 4.340 0.000 0.000 0.210 15 L C 2.485 179.230 176.870 -0.208 0.000 1.076 15 L CA 2.098 56.858 54.840 -0.133 0.000 0.749 15 L CB -1.139 40.890 42.059 -0.051 0.000 0.893 15 L HN 0.117 nan 8.230 nan 0.000 0.432 16 E N 0.067 120.168 120.200 -0.164 0.000 2.077 16 E HA -0.269 4.081 4.350 0.000 0.000 0.193 16 E C 2.221 178.703 176.600 -0.197 0.000 0.989 16 E CA 1.290 57.608 56.400 -0.138 0.000 0.800 16 E CB 0.038 29.697 29.700 -0.069 0.000 0.746 16 E HN 0.495 nan 8.360 nan 0.000 0.452 17 Q N -0.049 119.592 119.800 -0.265 0.000 2.124 17 Q HA -0.220 4.121 4.340 0.000 0.000 0.202 17 Q C 2.047 177.842 176.000 -0.342 0.000 0.977 17 Q CA 1.589 57.224 55.803 -0.280 0.000 0.850 17 Q CB -0.047 28.499 28.738 -0.320 0.000 0.901 17 Q HN 0.178 nan 8.270 nan 0.000 0.429 18 E N 0.089 119.970 120.200 -0.532 0.000 2.150 18 E HA -0.124 4.226 4.350 0.000 0.000 0.193 18 E C 1.670 178.106 176.600 -0.272 0.000 0.985 18 E CA 1.632 57.764 56.400 -0.447 0.000 0.814 18 E CB -0.146 29.160 29.700 -0.656 0.000 0.752 18 E HN 0.206 nan 8.360 nan 0.000 0.466 19 T N 0.981 115.347 114.554 -0.312 0.000 2.746 19 T HA -0.134 4.216 4.350 0.000 0.000 0.267 19 T C 1.214 175.597 174.700 -0.528 0.000 1.039 19 T CA 1.394 63.208 62.100 -0.477 0.000 1.142 19 T CB -0.402 68.180 68.868 -0.477 0.000 0.866 19 T HN 0.211 nan 8.240 nan 0.000 0.444 20 D N 0.606 120.868 120.400 -0.231 0.000 2.144 20 D HA -0.065 4.575 4.640 0.000 0.000 0.199 20 D C 2.269 178.581 176.300 0.021 0.000 0.984 20 D CA 0.797 54.796 54.000 -0.002 0.000 0.834 20 D CB -0.222 40.604 40.800 0.044 0.000 0.955 20 D HN 0.297 nan 8.370 nan 0.000 0.465 21 R N 0.026 120.499 120.500 -0.045 0.000 2.096 21 R HA -0.115 4.225 4.340 0.000 0.000 0.235 21 R C 2.116 178.448 176.300 0.052 0.000 1.127 21 R CA 0.764 56.876 56.100 0.020 0.000 0.968 21 R CB -0.080 30.224 30.300 0.005 0.000 0.861 21 R HN 0.056 nan 8.270 nan 0.000 0.440 22 I N -0.133 120.407 120.570 -0.051 0.000 2.286 22 I HA -0.177 3.993 4.170 0.000 0.000 0.245 22 I C 1.624 177.816 176.117 0.125 0.000 1.104 22 I CA 1.039 62.316 61.300 -0.039 0.000 1.397 22 I CB -0.343 37.522 38.000 -0.224 0.000 1.072 22 I HN 0.059 nan 8.210 nan 0.000 0.417 23 F N 1.117 121.104 119.950 0.061 0.000 2.126 23 F HA -0.218 4.309 4.527 0.000 0.000 0.299 23 F C 2.399 178.334 175.800 0.225 0.000 1.096 23 F CA 1.129 59.202 58.000 0.121 0.000 1.255 23 F CB -1.366 37.699 39.000 0.110 0.000 0.997 23 F HN 0.179 nan 8.300 nan 0.000 0.479 24 N N -0.254 118.662 118.700 0.360 0.000 2.120 24 N HA -0.213 4.527 4.740 0.000 0.000 0.188 24 N C 1.943 177.590 175.510 0.229 0.000 1.024 24 N CA 1.137 54.333 53.050 0.243 0.000 0.852 24 N CB -1.036 37.557 38.487 0.177 0.000 1.003 24 N HN 0.241 nan 8.380 nan 0.000 0.424 25 F N 1.594 121.607 119.950 0.105 0.000 2.069 25 F HA -0.087 4.440 4.527 0.000 0.000 0.298 25 F C 2.288 178.144 175.800 0.092 0.000 1.113 25 F CA 1.889 59.931 58.000 0.071 0.000 1.214 25 F CB -0.759 38.263 39.000 0.037 0.000 0.978 25 F HN 0.058 nan 8.300 nan 0.000 0.474 26 G N 0.308 109.287 108.800 0.299 0.000 2.498 26 G HA2 -0.289 3.671 3.960 0.000 0.000 0.219 26 G HA3 -0.289 3.671 3.960 0.000 0.000 0.219 26 G C 1.515 176.520 174.900 0.176 0.000 1.119 26 G CA 0.830 46.060 45.100 0.217 0.000 0.766 26 G HN 0.560 nan 8.290 nan 0.000 0.552 27 K N 0.213 120.695 120.400 0.137 0.000 2.439 27 K HA 0.062 4.383 4.320 0.000 0.000 0.197 27 K C 1.343 177.901 176.600 -0.070 0.000 1.041 27 K CA 0.744 57.005 56.287 -0.042 0.000 0.970 27 K CB -0.088 32.347 32.500 -0.107 0.000 0.773 27 K HN 0.051 nan 8.250 nan 0.000 0.479 28 N N 1.116 119.756 118.700 -0.100 0.000 2.521 28 N HA 0.000 4.740 4.740 0.000 0.000 0.188 28 N C 1.058 176.513 175.510 -0.091 0.000 1.146 28 N CA 0.778 53.750 53.050 -0.129 0.000 0.893 28 N CB 0.486 38.848 38.487 -0.207 0.000 0.975 28 N HN 0.413 nan 8.380 nan 0.000 0.451 29 A N 0.122 122.931 122.820 -0.018 0.000 2.251 29 A HA 0.122 4.442 4.320 0.000 0.000 0.209 29 A C 0.776 178.403 177.584 0.072 0.000 1.187 29 A CA -0.134 51.943 52.037 0.066 0.000 0.823 29 A CB 0.133 19.221 19.000 0.147 0.000 0.846 29 A HN -0.010 nan 8.150 nan 0.000 0.486 30 V N 1.836 121.711 119.914 -0.064 0.000 2.485 30 V HA 0.286 4.406 4.120 0.000 0.000 0.287 30 V C 0.368 176.292 176.094 -0.284 0.000 1.022 30 V CA 0.229 62.301 62.300 -0.380 0.000 1.067 30 V CB 0.096 31.595 31.823 -0.541 0.000 0.967 30 V HN 0.408 nan 8.190 nan 0.000 0.479 31 V N 3.170 122.932 119.914 -0.252 0.000 3.074 31 V HA 0.571 4.691 4.120 0.000 0.000 0.314 31 V C -2.134 173.953 176.094 -0.012 0.000 1.117 31 V CA -2.141 60.098 62.300 -0.101 0.000 1.014 31 V CB 1.701 33.498 31.823 -0.044 0.000 1.057 31 V HN 0.471 nan 8.190 nan 0.000 0.438 32 P HA -0.138 nan 4.420 nan 0.000 0.216 32 P C 1.475 178.757 177.300 -0.030 0.000 1.154 32 P CA 2.605 65.716 63.100 0.019 0.000 0.865 32 P CB -0.048 31.645 31.700 -0.012 0.000 0.789 33 T N -5.673 108.859 114.554 -0.038 0.000 3.100 33 T HA 0.451 4.801 4.350 0.000 0.000 0.253 33 T C 1.056 175.700 174.700 -0.093 0.000 1.118 33 T CA 0.546 62.611 62.100 -0.057 0.000 1.058 33 T CB 0.005 68.864 68.868 -0.015 0.000 0.953 33 T HN 0.277 nan 8.240 nan 0.000 0.515 34 G N 0.918 109.655 108.800 -0.106 0.000 2.374 34 G HA2 0.284 4.244 3.960 0.000 0.000 0.067 34 G HA3 0.284 4.244 3.960 0.000 0.000 0.067 34 G C -1.699 173.002 174.900 -0.331 0.000 1.023 34 G CA -0.944 44.053 45.100 -0.170 0.000 1.131 34 G HN 0.242 nan 8.290 nan 0.000 0.436 35 F N 2.221 122.205 119.950 0.056 0.000 2.493 35 F HA 0.674 5.201 4.527 0.000 0.000 0.329 35 F C 1.011 176.806 175.800 -0.009 0.000 1.126 35 F CA 0.167 58.169 58.000 0.004 0.000 0.937 35 F CB 2.085 41.063 39.000 -0.036 0.000 1.146 35 F HN 0.686 nan 8.300 nan 0.000 0.442 36 G N 1.284 110.179 108.800 0.158 0.000 2.588 36 G HA2 0.056 4.016 3.960 0.000 0.000 0.278 36 G HA3 0.056 4.016 3.960 0.000 0.000 0.278 36 G C -1.526 173.481 174.900 0.178 0.000 1.307 36 G CA -0.439 44.754 45.100 0.156 0.000 1.016 36 G HN 0.677 nan 8.290 nan 0.000 0.503 37 W N 1.230 122.536 121.300 0.009 0.000 2.308 37 W HA 0.517 5.177 4.660 0.000 0.000 0.311 37 W C -0.942 175.582 176.519 0.010 0.000 1.088 37 W CA -0.891 56.444 57.345 -0.017 0.000 1.309 37 W CB 0.348 29.817 29.460 0.015 0.000 1.229 37 W HN 0.165 nan 8.180 nan 0.000 0.427 38 L N 6.154 127.439 121.223 0.103 0.000 2.371 38 L HA 0.447 4.787 4.340 0.000 0.000 0.272 38 L C 1.136 178.148 176.870 0.236 0.000 1.124 38 L CA -0.177 54.731 54.840 0.112 0.000 0.816 38 L CB 0.713 42.759 42.059 -0.022 0.000 1.129 38 L HN 0.486 nan 8.230 nan 0.000 0.448 39 G N 0.793 109.734 108.800 0.235 0.000 2.702 39 G HA2 0.092 4.052 3.960 0.000 0.000 0.254 39 G HA3 0.092 4.052 3.960 0.000 0.000 0.254 39 G C 0.501 175.573 174.900 0.285 0.000 1.380 39 G CA -0.423 44.845 45.100 0.280 0.000 1.042 39 G HN 0.613 nan 8.290 nan 0.000 0.557 40 N N -0.668 118.188 118.700 0.260 0.000 2.364 40 N HA -0.045 4.695 4.740 0.000 0.000 0.183 40 N C 1.535 177.155 175.510 0.183 0.000 1.022 40 N CA 0.880 54.071 53.050 0.235 0.000 0.883 40 N CB 0.106 38.770 38.487 0.294 0.000 0.965 40 N HN 0.412 nan 8.380 nan 0.000 0.438 41 K N -1.433 119.082 120.400 0.191 0.000 2.413 41 K HA 0.296 4.616 4.320 0.000 0.000 0.204 41 K C 0.543 177.233 176.600 0.150 0.000 1.041 41 K CA 0.236 56.620 56.287 0.162 0.000 1.082 41 K CB 0.962 33.529 32.500 0.112 0.000 0.871 41 K HN 0.078 nan 8.250 nan 0.000 0.535 42 G N 2.303 111.179 108.800 0.127 0.000 2.143 42 G HA2 -0.267 3.693 3.960 0.000 0.000 0.249 42 G HA3 -0.267 3.693 3.960 0.000 0.000 0.249 42 G C -0.039 174.732 174.900 -0.216 0.000 0.981 42 G CA 0.315 45.200 45.100 -0.358 0.000 0.665 42 G HN 0.338 nan 8.290 nan 0.000 0.528 43 Q N 0.783 120.560 119.800 -0.039 0.000 2.260 43 Q HA 0.615 4.955 4.340 0.000 0.000 0.242 43 Q C 0.304 176.316 176.000 0.020 0.000 0.932 43 Q CA -0.880 54.915 55.803 -0.014 0.000 0.891 43 Q CB 1.304 30.058 28.738 0.027 0.000 1.222 43 Q HN 0.262 nan 8.270 nan 0.000 0.453 44 I N 1.831 122.412 120.570 0.018 0.000 2.529 44 I HA 0.092 4.262 4.170 0.000 0.000 0.284 44 I C 0.571 176.736 176.117 0.079 0.000 1.082 44 I CA 0.053 61.386 61.300 0.055 0.000 1.406 44 I CB 0.313 38.332 38.000 0.031 0.000 1.405 44 I HN 0.592 nan 8.210 nan 0.000 0.548 45 K N 6.041 126.517 120.400 0.125 0.000 2.526 45 K HA 0.146 4.466 4.320 0.000 0.000 0.214 45 K C 1.059 177.685 176.600 0.044 0.000 1.088 45 K CA -0.167 56.167 56.287 0.078 0.000 1.058 45 K CB 0.421 32.972 32.500 0.085 0.000 1.653 45 K HN 0.504 nan 8.250 nan 0.000 0.521 46 E N 0.979 121.201 120.200 0.037 0.000 2.301 46 E HA -0.266 4.084 4.350 0.000 0.000 0.202 46 E C -0.060 176.540 176.600 -0.000 0.000 1.017 46 E CA 1.099 57.513 56.400 0.024 0.000 0.831 46 E CB -0.362 29.345 29.700 0.012 0.000 0.742 46 E HN 0.593 nan 8.360 nan 0.000 0.491 50 T N 1.397 115.976 114.554 0.041 0.000 2.947 50 T HA 0.536 4.886 4.350 0.000 0.000 0.337 50 T C -0.513 174.214 174.700 0.045 0.000 1.139 50 T CA -0.231 61.919 62.100 0.084 0.000 0.992 50 T CB 0.279 69.174 68.868 0.046 0.000 1.043 50 T HN 0.462 nan 8.240 nan 0.000 0.498 51 H N 1.464 120.551 119.070 0.029 0.000 2.607 51 H HA 0.261 4.817 4.556 0.000 0.000 0.367 51 H C 1.152 176.443 175.328 -0.061 0.000 1.181 51 H CA -0.869 55.190 56.048 0.019 0.000 1.402 51 H CB 0.741 30.456 29.762 -0.078 0.000 1.474 51 H HN 0.343 nan 8.280 nan 0.000 0.596 52 L N 2.194 123.513 121.223 0.159 0.000 2.044 52 L HA -0.097 4.243 4.340 0.000 0.000 0.205 52 L C 2.020 178.873 176.870 -0.029 0.000 1.075 52 L CA 1.265 56.134 54.840 0.048 0.000 0.747 52 L CB -0.625 41.476 42.059 0.070 0.000 0.903 52 L HN 0.823 nan 8.230 nan 0.000 0.435 53 W N -0.013 121.227 121.300 -0.099 0.000 2.338 53 W HA -0.183 4.477 4.660 -0.000 0.000 0.304 53 W C 2.055 178.358 176.519 -0.361 0.000 1.212 53 W CA 1.211 58.395 57.345 -0.268 0.000 1.264 53 W CB -1.452 27.871 29.460 -0.228 0.000 1.142 53 W HN 0.188 nan 8.180 nan 0.000 0.512 54 I N 1.411 121.394 120.570 -0.978 0.000 2.315 54 I HA -0.243 3.927 4.170 0.000 0.000 0.248 54 I C 2.538 178.404 176.117 -0.418 0.000 1.117 54 I CA 1.964 62.716 61.300 -0.912 0.000 1.404 54 I CB -0.776 36.622 38.000 -1.003 0.000 1.071 54 I HN -0.066 nan 8.210 nan 0.000 0.419 55 T N 0.671 115.102 114.554 -0.205 0.000 2.821 55 T HA -0.075 4.275 4.350 0.000 0.000 0.267 55 T C 2.038 176.698 174.700 -0.067 0.000 1.046 55 T CA 1.342 63.471 62.100 0.047 0.000 1.139 55 T CB -0.157 68.767 68.868 0.093 0.000 0.871 55 T HN 0.452 nan 8.240 nan 0.000 0.454 56 A N 1.639 124.351 122.820 -0.180 0.000 1.898 56 A HA 0.032 4.352 4.320 0.000 0.000 0.216 56 A C 1.605 179.072 177.584 -0.195 0.000 1.181 56 A CA 0.776 52.702 52.037 -0.184 0.000 0.620 56 A CB -0.304 18.584 19.000 -0.186 0.000 0.819 56 A HN 0.383 nan 8.150 nan 0.000 0.442 60 H N 0.151 119.165 119.070 -0.095 0.000 2.299 60 H HA 0.001 4.557 4.556 0.000 0.000 0.302 60 H C 1.799 177.083 175.328 -0.074 0.000 1.078 60 H CA 3.028 59.048 56.048 -0.047 0.000 1.323 60 H CB -0.215 29.545 29.762 -0.004 0.000 1.381 60 H HN 0.094 nan 8.280 nan 0.000 0.498 61 V N 0.278 120.028 119.914 -0.273 0.000 2.252 61 V HA -0.316 3.804 4.120 0.000 0.000 0.249 61 V C 1.959 177.716 176.094 -0.561 0.000 1.056 61 V CA 2.215 64.249 62.300 -0.444 0.000 1.022 61 V CB -0.824 30.710 31.823 -0.481 0.000 0.641 61 V HN 0.512 nan 8.190 nan 0.000 0.445 62 Y N -0.006 120.165 120.300 -0.215 0.000 2.616 62 Y HA -0.032 4.518 4.550 0.000 0.000 0.296 62 Y C 2.611 178.406 175.900 -0.175 0.000 1.154 62 Y CA 0.835 58.790 58.100 -0.241 0.000 1.325 62 Y CB -0.474 37.882 38.460 -0.173 0.000 1.007 62 Y HN 0.153 nan 8.280 nan 0.000 0.542 63 S N -0.960 114.695 115.700 -0.075 0.000 2.395 63 S HA -0.101 4.369 4.470 0.000 0.000 0.225 63 S C 2.193 176.744 174.600 -0.081 0.000 1.027 63 S CA 0.985 59.169 58.200 -0.027 0.000 0.965 63 S CB -0.332 62.854 63.200 -0.024 0.000 0.812 63 S HN 0.224 nan 8.310 nan 0.000 0.482 64 V N 2.080 121.885 119.914 -0.180 0.000 2.270 64 V HA -0.139 3.981 4.120 0.000 0.000 0.245 64 V C 2.675 178.687 176.094 -0.136 0.000 1.043 64 V CA 1.675 63.897 62.300 -0.130 0.000 1.014 64 V CB -1.196 30.550 31.823 -0.128 0.000 0.645 64 V HN 0.513 nan 8.190 nan 0.000 0.447 65 A N 0.101 122.691 122.820 -0.383 0.000 1.948 65 A HA -0.196 4.124 4.320 0.000 0.000 0.220 65 A C 2.401 179.828 177.584 -0.262 0.000 1.177 65 A CA 2.347 53.968 52.037 -0.694 0.000 0.636 65 A CB -0.797 17.388 19.000 -1.359 0.000 0.815 65 A HN 0.594 nan 8.150 nan 0.000 0.449 66 A N -0.586 122.160 122.820 -0.124 0.000 1.898 66 A HA 0.107 4.427 4.320 0.000 0.000 0.216 66 A C 1.816 179.383 177.584 -0.029 0.000 1.181 66 A CA 1.364 53.390 52.037 -0.018 0.000 0.620 66 A CB -0.689 18.372 19.000 0.101 0.000 0.819 66 A HN 0.446 nan 8.150 nan 0.000 0.442 70 R N 2.531 123.023 120.500 -0.014 0.000 2.216 70 R HA 0.484 4.824 4.340 0.000 0.000 0.332 70 R C -2.083 174.212 176.300 -0.008 0.000 1.056 70 R CA -1.922 54.173 56.100 -0.007 0.000 0.901 70 R CB 0.719 31.000 30.300 -0.033 0.000 1.039 70 R HN 0.155 nan 8.270 nan 0.000 0.456 71 P HA 0.089 nan 4.420 nan 0.000 0.269 71 P C 0.517 177.819 177.300 0.003 0.000 1.215 71 P CA 0.368 63.473 63.100 0.008 0.000 0.780 71 P CB 1.017 32.721 31.700 0.006 0.000 0.898 72 G N 1.624 110.431 108.800 0.012 0.000 2.383 72 G HA2 -0.381 3.579 3.960 0.000 0.000 0.229 72 G HA3 -0.381 3.579 3.960 0.000 0.000 0.229 72 G C 1.267 176.146 174.900 -0.035 0.000 1.089 72 G CA 0.883 45.971 45.100 -0.019 0.000 0.640 72 G HN 0.711 nan 8.290 nan 0.000 0.510 73 A N -0.208 122.602 122.820 -0.017 0.000 1.903 73 A HA -0.021 4.299 4.320 0.000 0.000 0.219 73 A C 2.069 179.705 177.584 0.088 0.000 1.191 73 A CA 2.550 54.591 52.037 0.006 0.000 0.638 73 A CB -0.737 18.263 19.000 -0.001 0.000 0.823 73 A HN 1.383 nan 8.150 nan 0.000 0.451 74 Y N 0.750 121.044 120.300 -0.009 0.000 2.274 74 Y HA -0.189 4.361 4.550 0.000 0.000 0.290 74 Y C 1.934 177.866 175.900 0.053 0.000 1.145 74 Y CA 1.739 59.859 58.100 0.033 0.000 1.203 74 Y CB -0.471 38.005 38.460 0.027 0.000 0.984 74 Y HN 0.425 nan 8.280 nan 0.000 0.533 75 D N -0.315 120.094 120.400 0.014 0.000 2.097 75 D HA -0.179 4.461 4.640 0.000 0.000 0.195 75 D C 2.211 178.470 176.300 -0.068 0.000 0.989 75 D CA 1.508 55.471 54.000 -0.063 0.000 0.827 75 D CB -0.277 40.500 40.800 -0.038 0.000 0.966 75 D HN 0.378 nan 8.370 nan 0.000 0.456 76 L N -0.301 120.876 121.223 -0.076 0.000 2.131 76 L HA -0.114 4.226 4.340 0.000 0.000 0.210 76 L C 2.356 179.314 176.870 0.146 0.000 1.092 76 L CA 0.435 55.271 54.840 -0.006 0.000 0.759 76 L CB -0.350 41.547 42.059 -0.269 0.000 0.903 76 L HN 0.026 nan 8.230 nan 0.000 0.435 77 V N 0.171 120.111 119.914 0.044 0.000 2.358 77 V HA -0.297 3.823 4.120 0.000 0.000 0.246 77 V C 2.209 178.226 176.094 -0.130 0.000 1.047 77 V CA 2.153 64.457 62.300 0.006 0.000 1.035 77 V CB -0.431 31.390 31.823 -0.003 0.000 0.658 77 V HN 0.468 nan 8.190 nan 0.000 0.452 78 D N -0.713 119.561 120.400 -0.210 0.000 2.117 78 D HA -0.265 4.375 4.640 0.000 0.000 0.197 78 D C 2.192 178.426 176.300 -0.110 0.000 0.987 78 D CA 1.546 55.427 54.000 -0.199 0.000 0.829 78 D CB -0.251 40.479 40.800 -0.117 0.000 0.961 78 D HN 0.563 nan 8.370 nan 0.000 0.460 79 H N -0.436 118.555 119.070 -0.131 0.000 2.387 79 H HA -0.050 4.506 4.556 0.000 0.000 0.299 79 H C 1.993 177.248 175.328 -0.122 0.000 1.090 79 H CA 1.791 57.753 56.048 -0.144 0.000 1.332 79 H CB -0.396 29.247 29.762 -0.200 0.000 1.386 79 H HN 0.298 nan 8.280 nan 0.000 0.516 80 G N 1.053 109.914 108.800 0.101 0.000 2.418 80 G HA2 -0.180 3.780 3.960 0.000 0.000 0.217 80 G HA3 -0.180 3.780 3.960 0.000 0.000 0.217 80 G C 2.034 176.909 174.900 -0.043 0.000 1.158 80 G CA 0.833 46.033 45.100 0.166 0.000 0.771 80 G HN 0.412 nan 8.290 nan 0.000 0.545 81 I N 0.249 120.742 120.570 -0.128 0.000 2.179 81 I HA -0.140 4.030 4.170 0.000 0.000 0.242 81 I C 2.810 178.853 176.117 -0.123 0.000 1.088 81 I CA 1.181 62.384 61.300 -0.162 0.000 1.357 81 I CB -0.167 37.629 38.000 -0.339 0.000 1.051 81 I HN 0.109 nan 8.210 nan 0.000 0.409 82 K N 1.032 121.335 120.400 -0.162 0.000 2.103 82 K HA -0.075 4.245 4.320 0.000 0.000 0.207 82 K C 1.204 177.717 176.600 -0.144 0.000 1.048 82 K CA 0.965 57.166 56.287 -0.143 0.000 0.930 82 K CB -0.218 32.174 32.500 -0.179 0.000 0.716 82 K HN 0.303 nan 8.250 nan 0.000 0.444 86 G N 0.320 109.149 108.800 0.049 0.000 3.271 86 G HA2 0.595 4.556 3.960 0.000 0.000 0.174 86 G HA3 0.595 4.556 3.960 0.000 0.000 0.174 86 G C 1.161 176.103 174.900 0.071 0.000 1.385 86 G CA 0.372 45.487 45.100 0.026 0.000 0.979 86 G HN 0.119 nan 8.290 nan 0.000 0.610 87 A N -0.491 122.372 122.820 0.071 0.000 1.917 87 A HA -0.046 4.274 4.320 0.000 0.000 0.219 87 A C 2.447 180.180 177.584 0.248 0.000 1.182 87 A CA 1.666 53.778 52.037 0.125 0.000 0.633 87 A CB -0.688 18.357 19.000 0.074 0.000 0.819 87 A HN 0.388 nan 8.150 nan 0.000 0.448 88 L N -1.148 120.219 121.223 0.239 0.000 2.191 88 L HA -0.089 4.252 4.340 0.000 0.000 0.212 88 L C 1.686 178.762 176.870 0.342 0.000 1.103 88 L CA 0.521 55.573 54.840 0.354 0.000 0.769 88 L CB -0.241 41.999 42.059 0.301 0.000 0.908 88 L HN 0.372 nan 8.230 nan 0.000 0.438 89 R N 1.103 121.720 120.500 0.195 0.000 2.298 89 R HA -0.009 4.331 4.340 0.000 0.000 0.310 89 R C -0.232 175.859 176.300 -0.349 0.000 1.068 89 R CA -0.340 55.630 56.100 -0.217 0.000 0.957 89 R CB 0.481 30.662 30.300 -0.199 0.000 1.003 89 R HN -0.088 nan 8.270 nan 0.000 0.454 90 D N 4.546 124.553 120.400 -0.654 0.000 2.416 90 D HA 0.010 4.650 4.640 0.000 0.000 0.240 90 D C -0.096 176.066 176.300 -0.230 0.000 1.250 90 D CA 0.162 53.807 54.000 -0.593 0.000 0.967 90 D CB 0.735 41.178 40.800 -0.595 0.000 1.059 90 D HN 0.513 nan 8.370 nan 0.000 0.512 91 K N 2.742 123.068 120.400 -0.124 0.000 2.569 91 K HA -0.049 4.271 4.320 0.000 0.000 0.193 91 K C 1.347 177.879 176.600 -0.113 0.000 1.026 91 K CA 0.223 56.442 56.287 -0.113 0.000 1.093 91 K CB 0.679 33.129 32.500 -0.082 0.000 0.849 91 K HN 0.302 nan 8.250 nan 0.000 0.509 92 K N -0.424 119.887 120.400 -0.149 0.000 2.312 92 K HA 0.035 4.355 4.320 0.000 0.000 0.206 92 K C 0.671 177.057 176.600 -0.357 0.000 1.121 92 K CA 0.348 56.445 56.287 -0.317 0.000 0.923 92 K CB 0.378 32.576 32.500 -0.504 0.000 1.162 92 K HN -0.002 nan 8.250 nan 0.000 0.478 93 Y N 0.317 120.644 120.300 0.046 0.000 2.467 93 Y HA 0.353 4.903 4.550 0.000 0.000 0.250 93 Y C 0.581 176.608 175.900 0.212 0.000 1.155 93 Y CA 0.139 58.308 58.100 0.114 0.000 1.249 93 Y CB 1.225 39.734 38.460 0.082 0.000 1.146 93 Y HN 0.328 nan 8.280 nan 0.000 0.524 94 G N -0.218 108.711 108.800 0.216 0.000 2.746 94 G HA2 0.329 4.289 3.960 0.000 0.000 0.685 94 G HA3 0.329 4.289 3.960 0.000 0.000 0.685 94 G C 0.240 175.259 174.900 0.199 0.000 1.350 94 G CA -0.498 44.728 45.100 0.211 0.000 0.837 94 G HN 1.105 nan 8.290 nan 0.000 0.564 95 G N -0.879 107.894 108.800 -0.044 0.000 2.645 95 G HA2 0.072 4.032 3.960 0.000 0.000 0.239 95 G HA3 0.072 4.032 3.960 0.000 0.000 0.239 95 G C 0.109 174.711 174.900 -0.496 0.000 1.331 95 G CA 0.524 45.591 45.100 -0.056 0.000 0.890 95 G HN 1.816 nan 8.290 nan 0.000 0.572 96 W N -1.026 120.389 121.300 0.191 0.000 2.915 96 W HA 0.553 5.213 4.660 0.000 0.000 0.337 96 W C -0.595 175.918 176.519 -0.009 0.000 1.102 96 W CA -1.053 56.240 57.345 -0.086 0.000 1.224 96 W CB 1.355 30.724 29.460 -0.151 0.000 1.416 96 W HN 0.506 nan 8.180 nan 0.000 0.503 97 Y N 0.760 121.246 120.300 0.309 0.000 2.457 97 Y HA 0.141 4.691 4.550 -0.000 0.000 0.341 97 Y C 1.428 177.454 175.900 0.210 0.000 1.240 97 Y CA 0.450 58.673 58.100 0.206 0.000 1.437 97 Y CB 0.265 38.802 38.460 0.128 0.000 1.328 97 Y HN 0.554 nan 8.280 nan 0.000 0.588 98 A N 0.842 123.868 122.820 0.343 0.000 2.066 98 A HA 0.101 4.421 4.320 0.000 0.000 0.218 98 A C 0.552 178.261 177.584 0.208 0.000 1.157 98 A CA 1.194 53.391 52.037 0.267 0.000 0.670 98 A CB -0.316 18.828 19.000 0.240 0.000 0.804 98 A HN 0.712 nan 8.150 nan 0.000 0.453 99 C N -1.269 118.117 119.300 0.144 0.000 3.254 99 C HA 0.499 4.959 4.460 0.000 0.000 0.405 99 C C -0.964 174.017 174.990 -0.014 0.000 1.027 99 C CA -0.234 58.772 59.018 -0.019 0.000 1.192 99 C CB 0.633 28.220 27.740 -0.254 0.000 1.567 99 C HN 1.125 nan 8.230 nan 0.000 0.582 100 V N 3.122 123.024 119.914 -0.020 0.000 3.165 100 V HA 0.959 5.079 4.120 0.000 0.000 0.309 100 V C -1.019 175.055 176.094 -0.033 0.000 1.267 100 V CA -0.344 61.940 62.300 -0.027 0.000 1.067 100 V CB 2.106 33.946 31.823 0.028 0.000 1.082 100 V HN 1.344 nan 8.190 nan 0.000 0.451 101 N N -1.913 116.768 118.700 -0.032 0.000 3.243 101 N HA 0.399 5.139 4.740 0.000 0.000 0.280 101 N C -0.080 175.417 175.510 -0.022 0.000 1.545 101 N CA -0.262 52.773 53.050 -0.024 0.000 0.854 101 N CB 0.351 38.820 38.487 -0.030 0.000 1.612 101 N HN 0.531 nan 8.380 nan 0.000 0.577 102 D N -0.700 119.689 120.400 -0.019 0.000 2.309 102 D HA -0.086 4.554 4.640 0.000 0.000 0.212 102 D C 0.281 176.568 176.300 -0.023 0.000 0.968 102 D CA 1.327 55.316 54.000 -0.019 0.000 0.882 102 D CB 0.114 40.904 40.800 -0.017 0.000 0.918 102 D HN 0.467 nan 8.370 nan 0.000 0.503 103 Q N -0.414 119.369 119.800 -0.029 0.000 2.282 103 Q HA 0.372 4.712 4.340 0.000 0.000 0.206 103 Q C 0.744 176.718 176.000 -0.043 0.000 0.878 103 Q CA 0.002 55.785 55.803 -0.032 0.000 0.944 103 Q CB 1.465 30.184 28.738 -0.031 0.000 1.100 103 Q HN 0.217 nan 8.270 nan 0.000 0.509 104 G N -1.270 107.499 108.800 -0.052 0.000 2.316 104 G HA2 -0.085 3.875 3.960 0.000 0.000 0.349 104 G HA3 -0.085 3.875 3.960 0.000 0.000 0.349 104 G C -1.401 173.428 174.900 -0.117 0.000 1.274 104 G CA -0.811 44.241 45.100 -0.079 0.000 1.018 104 G HN -0.087 nan 8.290 nan 0.000 0.486 105 V N 0.816 120.610 119.914 -0.199 0.000 2.508 105 V HA 0.344 4.464 4.120 0.000 0.000 0.281 105 V C 1.473 177.461 176.094 -0.176 0.000 1.041 105 V CA 0.261 62.386 62.300 -0.292 0.000 1.016 105 V CB 1.073 32.541 31.823 -0.592 0.000 0.984 105 V HN 0.831 nan 8.190 nan 0.000 0.478 106 V N 2.199 122.037 119.914 -0.127 0.000 2.949 106 V HA 0.177 4.297 4.120 0.000 0.000 0.245 106 V C 0.496 176.556 176.094 -0.057 0.000 1.086 106 V CA 0.962 63.212 62.300 -0.084 0.000 1.097 106 V CB 0.165 31.938 31.823 -0.083 0.000 0.762 106 V HN 0.954 nan 8.190 nan 0.000 0.470 107 D N -0.383 119.996 120.400 -0.035 0.000 2.479 107 D HA 0.459 5.099 4.640 0.000 0.000 0.246 107 D C 0.343 176.698 176.300 0.092 0.000 1.336 107 D CA 0.191 54.208 54.000 0.029 0.000 0.967 107 D CB 1.931 42.767 40.800 0.061 0.000 1.275 107 D HN 0.096 nan 8.370 nan 0.000 0.577 108 A N 2.573 125.441 122.820 0.080 0.000 2.251 108 A HA 0.152 4.472 4.320 0.000 0.000 0.209 108 A C 1.013 178.732 177.584 0.225 0.000 1.187 108 A CA 0.121 52.290 52.037 0.220 0.000 0.823 108 A CB -0.243 18.828 19.000 0.119 0.000 0.846 108 A HN 0.504 nan 8.150 nan 0.000 0.486 109 S N 0.573 116.367 115.700 0.157 0.000 2.568 109 S HA 0.266 4.736 4.470 0.000 0.000 0.282 109 S C -0.173 174.534 174.600 0.178 0.000 1.338 109 S CA -0.250 58.030 58.200 0.132 0.000 1.045 109 S CB 0.599 63.882 63.200 0.139 0.000 0.873 109 S HN 0.189 nan 8.310 nan 0.000 0.516 110 K N 2.980 123.460 120.400 0.133 0.000 2.300 110 K HA 0.245 4.565 4.320 0.000 0.000 0.264 110 K C -0.324 176.494 176.600 0.364 0.000 1.083 110 K CA 0.029 56.442 56.287 0.210 0.000 0.958 110 K CB 0.841 33.284 32.500 -0.094 0.000 1.318 110 K HN 0.719 nan 8.250 nan 0.000 0.448 111 Q N 0.412 120.421 119.800 0.349 0.000 2.279 111 Q HA 0.180 4.520 4.340 0.000 0.000 0.256 111 Q C 1.366 177.447 176.000 0.135 0.000 0.937 111 Q CA -0.279 55.698 55.803 0.291 0.000 0.933 111 Q CB 1.238 30.076 28.738 0.166 0.000 1.189 111 Q HN 0.711 nan 8.270 nan 0.000 0.417 112 G N 2.254 111.188 108.800 0.223 0.000 2.480 112 G HA2 -0.341 3.619 3.960 0.000 0.000 0.216 112 G HA3 -0.341 3.619 3.960 0.000 0.000 0.216 112 G C 1.200 176.105 174.900 0.007 0.000 1.200 112 G CA 1.391 46.437 45.100 -0.090 0.000 0.782 112 G HN 0.877 nan 8.290 nan 0.000 0.554 113 Y N 0.541 121.005 120.300 0.272 0.000 2.151 113 Y HA -0.134 4.416 4.550 0.000 0.000 0.284 113 Y C 2.710 178.738 175.900 0.213 0.000 1.166 113 Y CA 1.935 60.206 58.100 0.284 0.000 1.163 113 Y CB -0.608 38.022 38.460 0.283 0.000 0.974 113 Y HN 0.291 nan 8.280 nan 0.000 0.511 114 Q N -0.366 119.093 119.800 -0.568 0.000 2.167 114 Q HA -0.176 4.164 4.340 0.000 0.000 0.202 114 Q C 2.066 177.978 176.000 -0.147 0.000 0.970 114 Q CA 1.461 57.082 55.803 -0.303 0.000 0.855 114 Q CB -0.354 28.180 28.738 -0.339 0.000 0.911 114 Q HN 0.747 nan 8.270 nan 0.000 0.438 115 H N -1.012 117.851 119.070 -0.345 0.000 2.428 115 H HA -0.058 4.498 4.556 0.000 0.000 0.296 115 H C 1.623 176.717 175.328 -0.390 0.000 1.062 115 H CA 0.875 56.667 56.048 -0.427 0.000 1.350 115 H CB 0.195 29.441 29.762 -0.860 0.000 1.403 115 H HN 0.222 nan 8.280 nan 0.000 0.533 116 F N -0.309 119.582 119.950 -0.099 0.000 2.325 116 F HA -0.103 4.425 4.527 0.000 0.000 0.299 116 F C 2.078 177.754 175.800 -0.207 0.000 1.090 116 F CA 0.529 58.453 58.000 -0.127 0.000 1.392 116 F CB -0.511 38.389 39.000 -0.166 0.000 1.053 116 F HN 0.036 nan 8.300 nan 0.000 0.521 117 F N -0.051 119.875 119.950 -0.040 0.000 2.259 117 F HA -0.030 4.497 4.527 0.000 0.000 0.298 117 F C 2.402 178.066 175.800 -0.226 0.000 1.088 117 F CA 0.754 58.648 58.000 -0.176 0.000 1.358 117 F CB -1.052 37.810 39.000 -0.229 0.000 1.040 117 F HN -0.067 nan 8.300 nan 0.000 0.505 118 A N -0.383 122.363 122.820 -0.124 0.000 1.930 118 A HA -0.150 4.170 4.320 0.000 0.000 0.217 118 A C 2.119 179.567 177.584 -0.226 0.000 1.175 118 A CA 1.416 53.238 52.037 -0.359 0.000 0.627 118 A CB -0.986 17.551 19.000 -0.771 0.000 0.815 118 A HN 0.323 nan 8.150 nan 0.000 0.443 119 L N -0.681 120.481 121.223 -0.103 0.000 2.027 119 L HA -0.086 4.254 4.340 0.000 0.000 0.206 119 L C 2.254 179.105 176.870 -0.032 0.000 1.074 119 L CA 1.998 56.822 54.840 -0.026 0.000 0.745 119 L CB -0.649 41.475 42.059 0.109 0.000 0.898 119 L HN 0.372 nan 8.230 nan 0.000 0.433 120 L N -0.132 121.080 121.223 -0.019 0.000 2.012 120 L HA -0.052 4.288 4.340 0.000 0.000 0.210 120 L C 2.338 179.211 176.870 0.006 0.000 1.073 120 L CA 2.237 57.063 54.840 -0.024 0.000 0.748 120 L CB -1.517 40.504 42.059 -0.064 0.000 0.891 120 L HN 0.298 nan 8.230 nan 0.000 0.431 121 G N -1.039 107.756 108.800 -0.009 0.000 2.446 121 G HA2 -0.298 3.662 3.960 0.000 0.000 0.217 121 G HA3 -0.298 3.662 3.960 0.000 0.000 0.217 121 G C 1.590 176.485 174.900 -0.008 0.000 1.168 121 G CA 1.017 46.119 45.100 0.004 0.000 0.771 121 G HN 0.689 nan 8.290 nan 0.000 0.551 122 A N 1.038 123.831 122.820 -0.046 0.000 1.898 122 A HA 0.318 4.638 4.320 0.000 0.000 0.216 122 A C 2.828 180.402 177.584 -0.016 0.000 1.181 122 A CA 2.219 54.237 52.037 -0.031 0.000 0.620 122 A CB -0.784 18.200 19.000 -0.026 0.000 0.819 122 A HN 0.793 nan 8.150 nan 0.000 0.442 123 A N -0.509 122.294 122.820 -0.029 0.000 1.877 123 A HA -0.077 4.243 4.320 0.000 0.000 0.216 123 A C 2.460 180.047 177.584 0.006 0.000 1.186 123 A CA 2.113 54.127 52.037 -0.038 0.000 0.620 123 A CB -0.953 18.006 19.000 -0.068 0.000 0.822 123 A HN 0.445 nan 8.150 nan 0.000 0.443 124 S N -0.099 115.637 115.700 0.060 0.000 2.368 124 S HA -0.059 4.411 4.470 0.000 0.000 0.225 124 S C 2.281 176.912 174.600 0.052 0.000 1.030 124 S CA 1.178 59.434 58.200 0.093 0.000 0.999 124 S CB -0.501 62.836 63.200 0.229 0.000 0.844 124 S HN 0.811 nan 8.310 nan 0.000 0.459 125 A N 0.971 123.817 122.820 0.044 0.000 2.024 125 A HA -0.059 4.261 4.320 0.000 0.000 0.220 125 A C 2.244 179.866 177.584 0.064 0.000 1.164 125 A CA 1.332 53.394 52.037 0.042 0.000 0.643 125 A CB -0.767 18.233 19.000 0.001 0.000 0.806 125 A HN 0.361 nan 8.150 nan 0.000 0.451 126 V N 0.628 120.567 119.914 0.041 0.000 2.626 126 V HA -0.207 3.914 4.120 0.000 0.000 0.252 126 V C 2.901 179.018 176.094 0.038 0.000 1.067 126 V CA 2.229 64.553 62.300 0.040 0.000 1.081 126 V CB -1.247 30.578 31.823 0.004 0.000 0.686 126 V HN 0.867 nan 8.190 nan 0.000 0.468 127 T N -1.720 112.851 114.554 0.029 0.000 3.007 127 T HA -0.181 4.169 4.350 0.000 0.000 0.270 127 T C 1.775 176.497 174.700 0.038 0.000 1.107 127 T CA 1.700 63.812 62.100 0.020 0.000 1.118 127 T CB -0.600 68.276 68.868 0.013 0.000 0.889 127 T HN 0.629 nan 8.240 nan 0.000 0.506 128 T N -2.102 112.499 114.554 0.078 0.000 3.067 128 T HA 0.383 4.733 4.350 0.000 0.000 0.261 128 T C 2.042 176.809 174.700 0.111 0.000 1.110 128 T CA 0.832 62.998 62.100 0.111 0.000 1.113 128 T CB -0.674 68.338 68.868 0.240 0.000 0.917 128 T HN 0.979 nan 8.240 nan 0.000 0.499 129 G N 1.097 109.967 108.800 0.116 0.000 2.179 129 G HA2 -0.291 3.669 3.960 0.000 0.000 0.260 129 G HA3 -0.291 3.669 3.960 0.000 0.000 0.260 129 G C 0.041 175.042 174.900 0.168 0.000 0.977 129 G CA 0.233 45.390 45.100 0.096 0.000 0.641 129 G HN 0.939 nan 8.290 nan 0.000 0.533 130 H N 2.693 121.882 119.070 0.198 0.000 3.167 130 H HA 0.078 4.634 4.556 0.000 0.000 0.306 130 H C -0.287 175.110 175.328 0.115 0.000 0.965 130 H CA 0.067 56.254 56.048 0.232 0.000 1.408 130 H CB 1.230 31.078 29.762 0.145 0.000 1.406 130 H HN 0.228 nan 8.280 nan 0.000 0.576 131 P HA -0.140 nan 4.420 nan 0.000 0.223 131 P C 0.509 177.915 177.300 0.176 0.000 1.144 131 P CA 1.084 64.214 63.100 0.049 0.000 0.783 131 P CB 0.508 32.175 31.700 -0.055 0.000 0.771 132 E N -1.145 119.320 120.200 0.440 0.000 2.489 132 E HA 0.201 4.551 4.350 0.000 0.000 0.204 132 E C 1.945 178.638 176.600 0.155 0.000 1.006 132 E CA 0.230 56.786 56.400 0.260 0.000 0.936 132 E CB -0.143 29.703 29.700 0.242 0.000 1.002 132 E HN 0.169 nan 8.360 nan 0.000 0.488 133 A N 1.617 124.542 122.820 0.176 0.000 1.877 133 A HA -0.213 4.107 4.320 0.000 0.000 0.216 133 A C 2.242 179.869 177.584 0.070 0.000 1.186 133 A CA 1.855 53.935 52.037 0.073 0.000 0.620 133 A CB -0.300 18.751 19.000 0.086 0.000 0.822 133 A HN 0.078 nan 8.150 nan 0.000 0.443 134 R N 0.299 120.847 120.500 0.079 0.000 2.081 134 R HA -0.095 4.245 4.340 0.000 0.000 0.235 134 R C 1.944 178.290 176.300 0.075 0.000 1.131 134 R CA 2.183 58.319 56.100 0.060 0.000 0.960 134 R CB -0.471 29.861 30.300 0.053 0.000 0.856 134 R HN 0.565 nan 8.270 nan 0.000 0.436 135 K N -0.266 120.186 120.400 0.086 0.000 2.147 135 K HA -0.124 4.196 4.320 0.000 0.000 0.205 135 K C 1.890 178.573 176.600 0.138 0.000 1.049 135 K CA 1.330 57.676 56.287 0.098 0.000 0.936 135 K CB -0.279 32.268 32.500 0.078 0.000 0.722 135 K HN 0.114 nan 8.250 nan 0.000 0.446 136 L N 1.081 122.382 121.223 0.130 0.000 2.056 136 L HA -0.102 4.238 4.340 0.000 0.000 0.207 136 L C 1.974 178.967 176.870 0.205 0.000 1.078 136 L CA 1.298 56.249 54.840 0.184 0.000 0.749 136 L CB -0.422 41.704 42.059 0.112 0.000 0.901 136 L HN 0.093 nan 8.230 nan 0.000 0.433 137 L N -0.491 120.801 121.223 0.115 0.000 2.056 137 L HA -0.158 4.182 4.340 0.000 0.000 0.207 137 L C 2.024 178.953 176.870 0.098 0.000 1.078 137 L CA 1.832 56.714 54.840 0.069 0.000 0.749 137 L CB -1.008 41.052 42.059 0.003 0.000 0.901 137 L HN 0.290 nan 8.230 nan 0.000 0.433 138 D N -1.273 119.200 120.400 0.121 0.000 2.104 138 D HA -0.264 4.376 4.640 0.000 0.000 0.194 138 D C 1.997 178.407 176.300 0.182 0.000 0.994 138 D CA 1.759 55.839 54.000 0.134 0.000 0.830 138 D CB -0.369 40.506 40.800 0.124 0.000 0.959 138 D HN 0.484 nan 8.370 nan 0.000 0.452 139 Y N 1.925 122.294 120.300 0.114 0.000 2.114 139 Y HA -0.220 4.331 4.550 0.000 0.000 0.284 139 Y C 2.370 178.392 175.900 0.203 0.000 1.143 139 Y CA 1.842 60.018 58.100 0.128 0.000 1.135 139 Y CB -0.717 37.819 38.460 0.125 0.000 0.980 139 Y HN -0.114 nan 8.280 nan 0.000 0.499 140 T N 1.724 116.390 114.554 0.187 0.000 2.737 140 T HA -0.198 4.152 4.350 0.000 0.000 0.269 140 T C 1.908 176.675 174.700 0.111 0.000 1.040 140 T CA 1.650 63.873 62.100 0.205 0.000 1.142 140 T CB -0.341 68.649 68.868 0.205 0.000 0.861 140 T HN 0.259 nan 8.240 nan 0.000 0.456 141 I N 1.630 122.261 120.570 0.103 0.000 2.179 141 I HA -0.126 4.044 4.170 0.000 0.000 0.242 141 I C 2.442 178.647 176.117 0.147 0.000 1.088 141 I CA 1.396 62.805 61.300 0.181 0.000 1.357 141 I CB -1.280 36.851 38.000 0.218 0.000 1.051 141 I HN 0.428 nan 8.210 nan 0.000 0.409 142 E N 0.665 120.880 120.200 0.025 0.000 2.038 142 E HA -0.191 4.159 4.350 0.000 0.000 0.195 142 E C 2.326 178.845 176.600 -0.134 0.000 1.000 142 E CA 1.612 57.975 56.400 -0.061 0.000 0.803 142 E CB -0.261 29.379 29.700 -0.099 0.000 0.750 142 E HN 0.284 nan 8.360 nan 0.000 0.448 143 V N 1.969 121.765 119.914 -0.196 0.000 2.282 143 V HA -0.288 3.832 4.120 0.000 0.000 0.249 143 V C 2.363 178.537 176.094 0.134 0.000 1.057 143 V CA 1.444 63.693 62.300 -0.086 0.000 1.032 143 V CB -0.518 31.329 31.823 0.040 0.000 0.645 143 V HN 0.264 nan 8.190 nan 0.000 0.447 144 I N 0.191 120.925 120.570 0.274 0.000 2.099 144 I HA -0.224 3.946 4.170 0.000 0.000 0.239 144 I C 2.602 178.960 176.117 0.401 0.000 1.066 144 I CA 1.807 63.373 61.300 0.442 0.000 1.324 144 I CB -1.314 36.972 38.000 0.476 0.000 1.037 144 I HN 0.467 nan 8.210 nan 0.000 0.401 145 E N 0.369 120.737 120.200 0.281 0.000 2.204 145 E HA -0.255 4.095 4.350 0.000 0.000 0.195 145 E C 2.088 178.714 176.600 0.042 0.000 0.990 145 E CA 1.038 57.578 56.400 0.233 0.000 0.821 145 E CB -0.009 29.773 29.700 0.137 0.000 0.750 145 E HN 0.319 nan 8.360 nan 0.000 0.477 146 K N 0.161 120.446 120.400 -0.192 0.000 2.044 146 K HA -0.112 4.208 4.320 0.000 0.000 0.204 146 K C 0.988 177.136 176.600 -0.752 0.000 1.049 146 K CA 1.308 57.240 56.287 -0.591 0.000 0.945 146 K CB 0.067 31.960 32.500 -1.012 0.000 0.724 146 K HN 0.083 nan 8.250 nan 0.000 0.440 147 Y N -2.216 117.829 120.300 -0.426 0.000 2.453 147 Y HA 0.298 4.848 4.550 -0.000 0.000 0.247 147 Y C 0.595 176.181 175.900 -0.523 0.000 1.124 147 Y CA -0.449 57.191 58.100 -0.767 0.000 1.243 147 Y CB 0.542 37.982 38.460 -1.701 0.000 1.213 147 Y HN -0.050 nan 8.280 nan 0.000 0.523 148 F N -2.461 117.685 119.950 0.327 0.000 2.789 148 F HA 0.198 4.725 4.527 0.000 0.000 0.320 148 F C 0.535 176.713 175.800 0.630 0.000 1.079 148 F CA -0.611 57.659 58.000 0.449 0.000 1.205 148 F CB 0.434 39.540 39.000 0.176 0.000 1.046 148 F HN 0.018 nan 8.300 nan 0.000 0.586 149 W N 2.511 124.125 121.300 0.524 0.000 2.282 149 W HA 0.449 5.109 4.660 -0.000 0.000 0.322 149 W C -0.196 176.496 176.519 0.288 0.000 1.011 149 W CA -0.873 56.751 57.345 0.465 0.000 1.392 149 W CB 1.213 30.927 29.460 0.423 0.000 1.215 149 W HN -0.236 nan 8.180 nan 0.000 0.394 150 S N 3.843 119.387 115.700 -0.260 0.000 2.443 150 S HA -0.080 4.390 4.470 0.000 0.000 0.284 150 S C 1.084 175.305 174.600 -0.631 0.000 1.206 150 S CA 0.299 58.329 58.200 -0.284 0.000 1.074 150 S CB 0.931 64.060 63.200 -0.118 0.000 0.963 150 S HN 0.646 nan 8.310 nan 0.000 0.501 151 E N 3.646 123.626 120.200 -0.368 0.000 2.150 151 E HA -0.136 4.214 4.350 0.000 0.000 0.193 151 E C 2.027 178.512 176.600 -0.192 0.000 0.985 151 E CA 1.635 57.876 56.400 -0.265 0.000 0.814 151 E CB -0.034 29.636 29.700 -0.050 0.000 0.752 151 E HN 0.871 nan 8.360 nan 0.000 0.466 152 E N 0.591 120.708 120.200 -0.137 0.000 2.072 152 E HA -0.205 4.145 4.350 0.000 0.000 0.191 152 E C 1.511 178.047 176.600 -0.106 0.000 0.985 152 E CA 1.311 57.660 56.400 -0.085 0.000 0.801 152 E CB -0.400 29.278 29.700 -0.038 0.000 0.750 152 E HN 0.426 nan 8.360 nan 0.000 0.452 153 E N 0.228 120.341 120.200 -0.145 0.000 2.385 153 E HA -0.002 4.348 4.350 0.000 0.000 0.194 153 E C 0.097 176.528 176.600 -0.283 0.000 1.013 153 E CA -0.138 56.183 56.400 -0.133 0.000 0.866 153 E CB 0.210 29.917 29.700 0.012 0.000 0.832 153 E HN 0.102 nan 8.360 nan 0.000 0.500 157 L N 1.696 123.258 121.223 0.566 0.000 2.468 157 L HA 0.345 4.685 4.340 0.000 0.000 0.254 157 L C 1.423 178.609 176.870 0.527 0.000 1.171 157 L CA 0.083 55.181 54.840 0.431 0.000 0.809 157 L CB 0.647 42.932 42.059 0.376 0.000 1.155 157 L HN 0.850 nan 8.230 nan 0.000 0.473 158 E N 0.585 121.004 120.200 0.366 0.000 2.045 158 E HA 0.003 4.353 4.350 0.000 0.000 0.190 158 E C -0.063 176.843 176.600 0.510 0.000 0.968 158 E CA 0.808 57.470 56.400 0.436 0.000 0.813 158 E CB 0.442 30.383 29.700 0.401 0.000 0.780 158 E HN 0.662 nan 8.360 nan 0.000 0.455 159 S N -2.653 113.266 115.700 0.365 0.000 2.615 159 S HA 0.586 5.056 4.470 0.000 0.000 0.268 159 S C -1.594 173.099 174.600 0.155 0.000 1.146 159 S CA -1.105 57.358 58.200 0.437 0.000 0.818 159 S CB 0.314 63.730 63.200 0.361 0.000 1.111 159 S HN 0.173 nan 8.310 nan 0.000 0.465 160 W N 1.001 122.368 121.300 0.112 0.000 2.975 160 W HA 0.544 5.204 4.660 0.000 0.000 0.342 160 W C -0.401 176.047 176.519 -0.118 0.000 1.168 160 W CA -0.360 56.964 57.345 -0.035 0.000 1.141 160 W CB 0.843 30.241 29.460 -0.104 0.000 1.445 160 W HN 0.874 nan 8.180 nan 0.000 0.560 161 D N 0.268 120.739 120.400 0.118 0.000 2.371 161 D HA -0.023 4.617 4.640 0.000 0.000 0.242 161 D C 0.877 177.068 176.300 -0.182 0.000 1.218 161 D CA -0.136 53.857 54.000 -0.012 0.000 0.945 161 D CB 0.888 41.676 40.800 -0.020 0.000 1.137 161 D HN 0.694 nan 8.370 nan 0.000 0.464 162 E N 0.331 120.435 120.200 -0.160 0.000 2.114 162 E HA -0.264 4.086 4.350 0.000 0.000 0.199 162 E C 1.500 177.791 176.600 -0.515 0.000 1.008 162 E CA 1.596 57.869 56.400 -0.212 0.000 0.810 162 E CB -0.213 29.484 29.700 -0.005 0.000 0.739 162 E HN 0.584 nan 8.360 nan 0.000 0.456 163 A N -0.427 122.010 122.820 -0.638 0.000 2.337 163 A HA 0.134 4.454 4.320 0.000 0.000 0.227 163 A C 0.009 177.271 177.584 -0.537 0.000 1.259 163 A CA -0.096 51.276 52.037 -1.109 0.000 0.870 163 A CB -0.396 17.907 19.000 -1.162 0.000 0.927 163 A HN 0.421 nan 8.150 nan 0.000 0.497 164 F N -0.471 119.237 119.950 -0.402 0.000 3.090 164 F HA -0.285 4.242 4.527 -0.000 0.000 0.282 164 F C 1.795 177.517 175.800 -0.131 0.000 0.923 164 F CA 0.835 58.525 58.000 -0.517 0.000 0.977 164 F CB -2.312 35.872 39.000 -1.360 0.000 0.954 164 F HN 0.424 nan 8.300 nan 0.000 0.695 165 S N -1.871 113.947 115.700 0.197 0.000 2.483 165 S HA 0.223 4.694 4.470 0.000 0.000 0.221 165 S C 0.587 175.372 174.600 0.308 0.000 1.030 165 S CA 0.652 58.975 58.200 0.205 0.000 0.925 165 S CB 0.570 63.803 63.200 0.054 0.000 0.795 165 S HN 0.449 nan 8.310 nan 0.000 0.511 166 Q N 1.002 120.971 119.800 0.282 0.000 2.271 166 Q HA 0.542 4.882 4.340 0.000 0.000 0.268 166 Q C -0.909 174.930 176.000 -0.270 0.000 1.021 166 Q CA -0.272 55.543 55.803 0.019 0.000 0.802 166 Q CB 2.050 30.783 28.738 -0.008 0.000 1.282 166 Q HN 0.169 nan 8.270 nan 0.000 0.431 167 T N 1.910 115.945 114.554 -0.865 0.000 2.934 167 T HA 0.324 4.674 4.350 0.000 0.000 0.283 167 T C -0.538 173.865 174.700 -0.496 0.000 1.005 167 T CA -0.478 60.901 62.100 -1.203 0.000 1.041 167 T CB 0.832 68.529 68.868 -1.952 0.000 1.042 167 T HN 0.720 nan 8.240 nan 0.000 0.505 168 E N 1.566 121.582 120.200 -0.307 0.000 2.392 168 E HA -0.002 4.348 4.350 0.000 0.000 0.264 168 E C -0.531 176.033 176.600 -0.059 0.000 1.024 168 E CA -0.154 56.193 56.400 -0.090 0.000 0.903 168 E CB 0.484 30.212 29.700 0.046 0.000 0.963 168 E HN 0.580 nan 8.360 nan 0.000 0.432 169 D N 3.782 124.179 120.400 -0.005 0.000 2.994 169 D HA 0.080 4.720 4.640 0.000 0.000 0.240 169 D C -1.589 174.772 176.300 0.102 0.000 1.195 169 D CA 0.251 54.255 54.000 0.007 0.000 0.957 169 D CB -0.421 40.385 40.800 0.009 0.000 1.105 169 D HN 0.330 nan 8.370 nan 0.000 0.477 170 Y N -0.125 120.123 120.300 -0.087 0.000 2.592 170 Y HA 0.520 5.070 4.550 0.000 0.000 0.334 170 Y C -1.764 174.034 175.900 -0.170 0.000 1.136 170 Y CA -1.118 56.928 58.100 -0.090 0.000 1.042 170 Y CB 1.152 39.602 38.460 -0.015 0.000 1.325 170 Y HN -0.197 nan 8.280 nan 0.000 0.457 171 R N 2.870 122.769 120.500 -1.001 0.000 2.538 171 R HA 0.661 5.001 4.340 0.000 0.000 0.292 171 R C -0.942 174.769 176.300 -0.981 0.000 1.008 171 R CA -0.702 54.820 56.100 -0.963 0.000 0.896 171 R CB 1.656 30.976 30.300 -1.633 0.000 1.187 171 R HN 0.955 nan 8.270 nan 0.000 0.440 172 G N -0.481 108.087 108.800 -0.387 0.000 2.533 172 G HA2 0.475 4.435 3.960 0.000 0.000 0.304 172 G HA3 0.475 4.435 3.960 0.000 0.000 0.304 172 G C 0.552 175.575 174.900 0.205 0.000 1.263 172 G CA -0.388 44.697 45.100 -0.024 0.000 0.964 172 G HN 0.460 nan 8.290 nan 0.000 0.479 173 G N -0.043 108.922 108.800 0.276 0.000 2.403 173 G HA2 -0.183 3.777 3.960 0.000 0.000 0.216 173 G HA3 -0.183 3.777 3.960 0.000 0.000 0.216 173 G C 1.488 176.524 174.900 0.225 0.000 1.154 173 G CA 0.992 46.299 45.100 0.346 0.000 0.784 173 G HN 0.603 nan 8.290 nan 0.000 0.538 174 N N 1.445 120.175 118.700 0.049 0.000 2.069 174 N HA -0.155 4.585 4.740 0.000 0.000 0.191 174 N C 2.496 177.994 175.510 -0.020 0.000 1.031 174 N CA 1.606 54.563 53.050 -0.154 0.000 0.852 174 N CB -0.227 38.185 38.487 -0.125 0.000 1.018 174 N HN 0.226 nan 8.380 nan 0.000 0.423 175 A N 0.559 123.493 122.820 0.189 0.000 1.933 175 A HA -0.080 4.240 4.320 0.000 0.000 0.218 175 A C 1.268 178.908 177.584 0.092 0.000 1.175 175 A CA 0.849 53.082 52.037 0.328 0.000 0.628 175 A CB -0.522 18.768 19.000 0.484 0.000 0.814 175 A HN 0.433 nan 8.150 nan 0.000 0.444 179 A N 1.002 123.286 122.820 -0.894 0.000 1.872 179 A HA 0.001 4.321 4.320 0.000 0.000 0.214 179 A C 2.311 179.123 177.584 -1.286 0.000 1.187 179 A CA 1.745 52.830 52.037 -1.588 0.000 0.614 179 A CB -0.600 17.208 19.000 -1.986 0.000 0.826 179 A HN 0.070 nan 8.150 nan 0.000 0.442 180 V N 0.468 119.890 119.914 -0.819 0.000 2.255 180 V HA -0.326 3.794 4.120 0.000 0.000 0.247 180 V C 2.601 178.523 176.094 -0.287 0.000 1.051 180 V CA 2.490 64.523 62.300 -0.445 0.000 1.018 180 V CB -0.810 30.822 31.823 -0.318 0.000 0.641 180 V HN 0.830 nan 8.190 nan 0.000 0.445 181 E N 0.342 120.341 120.200 -0.335 0.000 2.070 181 E HA -0.290 4.060 4.350 0.000 0.000 0.197 181 E C 2.129 178.651 176.600 -0.130 0.000 1.004 181 E CA 1.852 58.130 56.400 -0.203 0.000 0.805 181 E CB -0.263 29.323 29.700 -0.190 0.000 0.744 181 E HN 0.565 nan 8.360 nan 0.000 0.451 182 A N 0.335 123.055 122.820 -0.166 0.000 1.897 182 A HA -0.085 4.235 4.320 0.000 0.000 0.215 182 A C 1.924 179.588 177.584 0.134 0.000 1.181 182 A CA 0.987 53.007 52.037 -0.030 0.000 0.620 182 A CB -0.695 18.314 19.000 0.015 0.000 0.821 182 A HN 0.352 nan 8.150 nan 0.000 0.443 183 F N 0.312 120.222 119.950 -0.067 0.000 2.120 183 F HA -0.163 4.364 4.527 0.000 0.000 0.300 183 F C 2.121 177.943 175.800 0.035 0.000 1.095 183 F CA 0.728 58.733 58.000 0.007 0.000 1.249 183 F CB -1.293 37.755 39.000 0.080 0.000 0.995 183 F HN 0.104 nan 8.300 nan 0.000 0.480 184 L N -0.591 120.759 121.223 0.213 0.000 2.043 184 L HA -0.271 4.069 4.340 0.000 0.000 0.212 184 L C 2.411 179.373 176.870 0.154 0.000 1.075 184 L CA 0.871 55.811 54.840 0.166 0.000 0.752 184 L CB -0.598 41.498 42.059 0.062 0.000 0.891 184 L HN 0.041 nan 8.230 nan 0.000 0.432 185 I N -1.163 119.443 120.570 0.060 0.000 2.286 185 I HA -0.162 4.008 4.170 0.000 0.000 0.245 185 I C 2.548 178.631 176.117 -0.057 0.000 1.104 185 I CA 1.063 62.368 61.300 0.010 0.000 1.397 185 I CB -1.140 36.862 38.000 0.003 0.000 1.072 185 I HN 0.039 nan 8.210 nan 0.000 0.417 186 V N 0.789 120.621 119.914 -0.136 0.000 2.343 186 V HA -0.320 3.800 4.120 0.000 0.000 0.247 186 V C 2.489 178.428 176.094 -0.258 0.000 1.051 186 V CA 1.856 63.932 62.300 -0.374 0.000 1.036 186 V CB -1.061 30.203 31.823 -0.931 0.000 0.654 186 V HN 0.350 nan 8.190 nan 0.000 0.451 187 Y N 1.749 121.965 120.300 -0.141 0.000 2.128 187 Y HA -0.269 4.281 4.550 0.000 0.000 0.284 187 Y C 2.348 178.252 175.900 0.007 0.000 1.154 187 Y CA 2.036 60.176 58.100 0.066 0.000 1.149 187 Y CB -0.562 37.994 38.460 0.159 0.000 0.976 187 Y HN 0.318 nan 8.280 nan 0.000 0.505 188 D N -0.313 119.997 120.400 -0.150 0.000 2.182 188 D HA -0.139 4.501 4.640 0.000 0.000 0.201 188 D C 1.948 178.000 176.300 -0.413 0.000 0.986 188 D CA 1.965 55.795 54.000 -0.283 0.000 0.847 188 D CB -0.304 40.452 40.800 -0.073 0.000 0.942 188 D HN 0.446 nan 8.370 nan 0.000 0.467 189 V N -2.002 117.735 119.914 -0.294 0.000 3.542 189 V HA 0.230 4.350 4.120 0.000 0.000 0.296 189 V C 1.454 177.397 176.094 -0.252 0.000 1.364 189 V CA 1.002 63.148 62.300 -0.257 0.000 1.118 189 V CB 0.090 31.822 31.823 -0.152 0.000 0.972 189 V HN 0.145 nan 8.190 nan 0.000 0.430 190 T N -4.367 110.014 114.554 -0.287 0.000 3.250 190 T HA 0.196 4.546 4.350 0.000 0.000 0.265 190 T C 0.747 175.417 174.700 -0.050 0.000 0.973 190 T CA 0.851 62.881 62.100 -0.117 0.000 1.040 190 T CB -0.246 68.645 68.868 0.038 0.000 1.167 190 T HN 0.444 nan 8.240 nan 0.000 0.471 191 H N 1.676 120.656 119.070 -0.150 0.000 2.903 191 H HA -0.103 4.453 4.556 0.000 0.000 0.285 191 H C -0.971 174.412 175.328 0.091 0.000 1.231 191 H CA 0.359 56.295 56.048 -0.186 0.000 1.135 191 H CB -1.112 28.545 29.762 -0.175 0.000 1.328 191 H HN 0.430 nan 8.280 nan 0.000 0.388 192 D N 0.944 121.549 120.400 0.342 0.000 2.380 192 D HA 0.098 4.738 4.640 0.000 0.000 0.230 192 D C 1.150 177.612 176.300 0.270 0.000 1.154 192 D CA -0.185 53.973 54.000 0.263 0.000 0.859 192 D CB 0.872 41.846 40.800 0.290 0.000 1.045 192 D HN 0.339 nan 8.370 nan 0.000 0.495 193 K N 3.302 123.810 120.400 0.181 0.000 2.163 193 K HA -0.266 4.055 4.320 0.000 0.000 0.210 193 K C 1.990 178.566 176.600 -0.039 0.000 1.048 193 K CA 1.948 58.305 56.287 0.117 0.000 0.928 193 K CB 0.156 32.683 32.500 0.046 0.000 0.716 193 K HN 0.484 nan 8.250 nan 0.000 0.459 194 K N -0.695 119.581 120.400 -0.205 0.000 2.074 194 K HA -0.212 4.108 4.320 0.000 0.000 0.209 194 K C 1.757 178.025 176.600 -0.553 0.000 1.048 194 K CA 1.928 57.953 56.287 -0.437 0.000 0.926 194 K CB -0.684 31.424 32.500 -0.653 0.000 0.713 194 K HN 0.283 nan 8.250 nan 0.000 0.444 195 W N 1.096 122.248 121.300 -0.247 0.000 2.358 195 W HA -0.090 4.570 4.660 -0.000 0.000 0.303 195 W C 2.183 178.572 176.519 -0.217 0.000 1.208 195 W CA -0.005 57.110 57.345 -0.382 0.000 1.274 195 W CB -0.422 28.913 29.460 -0.208 0.000 1.138 195 W HN 0.093 nan 8.180 nan 0.000 0.515 196 L N 0.384 121.595 121.223 -0.020 0.000 2.109 196 L HA -0.130 4.210 4.340 0.000 0.000 0.207 196 L C 1.826 178.635 176.870 -0.102 0.000 1.086 196 L CA 1.928 56.654 54.840 -0.191 0.000 0.760 196 L CB -0.849 40.831 42.059 -0.631 0.000 0.910 196 L HN -0.154 nan 8.230 nan 0.000 0.437 197 D N -0.467 119.866 120.400 -0.113 0.000 2.117 197 D HA -0.173 4.467 4.640 0.000 0.000 0.197 197 D C 2.282 178.570 176.300 -0.021 0.000 0.987 197 D CA 1.136 55.098 54.000 -0.062 0.000 0.829 197 D CB -0.060 40.695 40.800 -0.075 0.000 0.961 197 D HN 0.335 nan 8.370 nan 0.000 0.460 198 R N 0.772 121.203 120.500 -0.116 0.000 2.091 198 R HA -0.065 4.275 4.340 0.000 0.000 0.238 198 R C 2.343 178.732 176.300 0.149 0.000 1.136 198 R CA 1.244 57.273 56.100 -0.118 0.000 0.959 198 R CB -0.271 29.620 30.300 -0.682 0.000 0.856 198 R HN 0.095 nan 8.270 nan 0.000 0.437 199 A N 1.349 124.299 122.820 0.216 0.000 1.877 199 A HA -0.141 4.179 4.320 0.000 0.000 0.216 199 A C 2.199 179.889 177.584 0.177 0.000 1.186 199 A CA 1.185 53.348 52.037 0.210 0.000 0.620 199 A CB -0.589 18.519 19.000 0.179 0.000 0.822 199 A HN 0.169 nan 8.150 nan 0.000 0.443 200 L N -0.989 120.319 121.223 0.142 0.000 2.012 200 L HA -0.242 4.098 4.340 0.000 0.000 0.210 200 L C 2.777 179.797 176.870 0.249 0.000 1.073 200 L CA 1.902 56.866 54.840 0.206 0.000 0.748 200 L CB -0.546 41.604 42.059 0.152 0.000 0.891 200 L HN 0.466 nan 8.230 nan 0.000 0.431 201 R N 1.136 121.740 120.500 0.175 0.000 2.094 201 R HA -0.197 4.143 4.340 0.000 0.000 0.239 201 R C 2.053 178.416 176.300 0.106 0.000 1.137 201 R CA 1.927 58.108 56.100 0.135 0.000 0.943 201 R CB -0.876 29.536 30.300 0.186 0.000 0.850 201 R HN 0.291 nan 8.270 nan 0.000 0.433 202 I N 0.489 121.161 120.570 0.170 0.000 2.163 202 I HA -0.295 3.875 4.170 0.000 0.000 0.243 202 I C 2.439 178.628 176.117 0.121 0.000 1.085 202 I CA 1.547 62.924 61.300 0.127 0.000 1.347 202 I CB -0.598 37.517 38.000 0.191 0.000 1.044 202 I HN 0.412 nan 8.210 nan 0.000 0.408 203 A N 1.006 123.981 122.820 0.258 0.000 1.858 203 A HA -0.250 4.070 4.320 0.000 0.000 0.216 203 A C 2.521 180.205 177.584 0.167 0.000 1.190 203 A CA 2.430 54.660 52.037 0.321 0.000 0.617 203 A CB -1.070 18.234 19.000 0.507 0.000 0.827 203 A HN 0.538 nan 8.150 nan 0.000 0.443 204 S N -0.445 115.323 115.700 0.113 0.000 2.402 204 S HA -0.161 4.309 4.470 0.000 0.000 0.233 204 S C 1.722 176.168 174.600 -0.255 0.000 1.030 204 S CA 1.746 59.746 58.200 -0.334 0.000 1.003 204 S CB -0.917 62.093 63.200 -0.317 0.000 0.813 204 S HN 0.268 nan 8.310 nan 0.000 0.477 205 V N 1.783 121.570 119.914 -0.210 0.000 2.300 205 V HA 0.070 4.190 4.120 0.000 0.000 0.241 205 V C 2.465 178.394 176.094 -0.275 0.000 1.034 205 V CA 1.497 63.632 62.300 -0.276 0.000 1.021 205 V CB -0.592 30.999 31.823 -0.387 0.000 0.662 205 V HN 0.456 nan 8.190 nan 0.000 0.458 206 I N -0.487 119.896 120.570 -0.312 0.000 2.394 206 I HA -0.168 4.002 4.170 0.000 0.000 0.251 206 I C 2.068 177.951 176.117 -0.391 0.000 1.136 206 I CA 1.212 62.309 61.300 -0.337 0.000 1.425 206 I CB -0.110 37.618 38.000 -0.454 0.000 1.079 206 I HN 0.245 nan 8.210 nan 0.000 0.425 207 I N -0.492 119.855 120.570 -0.371 0.000 2.962 207 I HA -0.113 4.057 4.170 0.000 0.000 0.246 207 I C 2.520 178.583 176.117 -0.090 0.000 1.091 207 I CA 1.227 62.381 61.300 -0.242 0.000 1.469 207 I CB -1.462 36.468 38.000 -0.116 0.000 1.324 207 I HN 0.151 nan 8.210 nan 0.000 0.461 208 H N 1.624 120.589 119.070 -0.174 0.000 2.387 208 H HA -0.138 4.418 4.556 0.000 0.000 0.299 208 H C 1.580 176.729 175.328 -0.298 0.000 1.090 208 H CA 2.023 57.907 56.048 -0.273 0.000 1.332 208 H CB 0.169 29.476 29.762 -0.759 0.000 1.386 208 H HN 0.264 nan 8.280 nan 0.000 0.516 209 D N -1.055 119.142 120.400 -0.338 0.000 2.255 209 D HA -0.059 4.581 4.640 0.000 0.000 0.224 209 D C 2.445 178.578 176.300 -0.278 0.000 0.997 209 D CA 1.224 55.022 54.000 -0.335 0.000 0.906 209 D CB -0.531 40.118 40.800 -0.251 0.000 1.047 209 D HN 0.204 nan 8.370 nan 0.000 0.458 210 V N 2.009 121.802 119.914 -0.201 0.000 2.221 210 V HA -0.180 3.940 4.120 0.000 0.000 0.240 210 V C 2.594 178.546 176.094 -0.235 0.000 1.041 210 V CA 2.065 64.268 62.300 -0.161 0.000 0.991 210 V CB -1.171 30.649 31.823 -0.005 0.000 0.634 210 V HN 0.193 nan 8.190 nan 0.000 0.450 211 A N 0.215 122.893 122.820 -0.236 0.000 1.915 211 A HA -0.360 3.960 4.320 0.000 0.000 0.220 211 A C 2.408 179.735 177.584 -0.427 0.000 1.198 211 A CA 2.775 54.639 52.037 -0.288 0.000 0.647 211 A CB -0.788 18.055 19.000 -0.262 0.000 0.825 211 A HN 0.522 nan 8.150 nan 0.000 0.456 212 R N -0.499 119.691 120.500 -0.517 0.000 2.120 212 R HA -0.130 4.210 4.340 0.000 0.000 0.234 212 R C 1.400 177.292 176.300 -0.679 0.000 1.123 212 R CA 1.615 57.163 56.100 -0.921 0.000 0.975 212 R CB -0.278 29.637 30.300 -0.642 0.000 0.866 212 R HN 0.569 nan 8.270 nan 0.000 0.446 213 N N -0.436 117.998 118.700 -0.442 0.000 2.494 213 N HA -0.035 4.705 4.740 0.000 0.000 0.182 213 N C 0.541 175.884 175.510 -0.278 0.000 1.076 213 N CA 1.071 53.927 53.050 -0.324 0.000 0.908 213 N CB 0.624 38.953 38.487 -0.264 0.000 0.967 213 N HN 0.287 nan 8.380 nan 0.000 0.449 214 G N 0.525 109.142 108.800 -0.306 0.000 4.637 214 G HA2 0.111 4.071 3.960 0.000 0.000 0.308 214 G HA3 0.111 4.071 3.960 0.000 0.000 0.308 214 G C -0.485 174.294 174.900 -0.201 0.000 1.377 214 G CA -0.364 44.594 45.100 -0.236 0.000 1.176 214 G HN -0.045 nan 8.290 nan 0.000 0.601 215 D N 0.016 120.296 120.400 -0.199 0.000 2.751 215 D HA -0.245 4.395 4.640 0.000 0.000 0.233 215 D C 0.226 176.484 176.300 -0.070 0.000 1.149 215 D CA 0.999 54.946 54.000 -0.089 0.000 0.682 215 D CB -1.644 39.158 40.800 0.003 0.000 1.068 215 D HN 0.703 nan 8.370 nan 0.000 0.429 216 Y N -2.403 117.778 120.300 -0.198 0.000 3.721 216 Y HA -0.355 4.195 4.550 0.000 0.000 0.218 216 Y C 0.941 176.411 175.900 -0.715 0.000 1.188 216 Y CA 0.923 58.836 58.100 -0.311 0.000 1.607 216 Y CB -1.250 37.114 38.460 -0.160 0.000 1.496 216 Y HN 0.217 nan 8.280 nan 0.000 0.626 217 R N 0.492 120.626 120.500 -0.609 0.000 2.198 217 R HA 0.445 4.785 4.340 0.000 0.000 0.339 217 R C -0.209 175.786 176.300 -0.507 0.000 1.020 217 R CA -0.759 54.730 56.100 -1.020 0.000 0.864 217 R CB 1.286 31.456 30.300 -0.216 0.000 1.105 217 R HN -0.052 nan 8.270 nan 0.000 0.463 218 V N 4.028 123.533 119.914 -0.681 0.000 2.529 218 V HA -0.059 4.061 4.120 0.000 0.000 0.292 218 V C 0.848 177.067 176.094 0.208 0.000 1.028 218 V CA -0.031 62.198 62.300 -0.119 0.000 1.074 218 V CB 0.497 32.350 31.823 0.050 0.000 0.958 218 V HN 0.695 nan 8.190 nan 0.000 0.481 219 N N 4.687 123.441 118.700 0.090 0.000 2.419 219 N HA 0.132 4.872 4.740 0.000 0.000 0.264 219 N C 0.670 176.173 175.510 -0.012 0.000 1.031 219 N CA -0.419 52.661 53.050 0.052 0.000 0.951 219 N CB 1.394 39.700 38.487 -0.300 0.000 1.101 219 N HN 0.665 nan 8.380 nan 0.000 0.488 220 E N 1.978 122.117 120.200 -0.101 0.000 2.140 220 E HA -0.004 4.346 4.350 0.000 0.000 0.191 220 E C -0.148 176.245 176.600 -0.345 0.000 0.973 220 E CA 0.785 57.069 56.400 -0.193 0.000 0.829 220 E CB 0.153 29.603 29.700 -0.416 0.000 0.781 220 E HN 0.641 nan 8.360 nan 0.000 0.466 221 H N -0.078 118.853 119.070 -0.232 0.000 2.467 221 H HA 0.405 4.961 4.556 0.000 0.000 0.326 221 H C -0.424 174.494 175.328 -0.683 0.000 1.094 221 H CA -0.190 55.618 56.048 -0.401 0.000 1.253 221 H CB 0.325 29.879 29.762 -0.346 0.000 1.439 221 H HN -0.134 nan 8.280 nan 0.000 0.479 222 F N 0.675 120.347 119.950 -0.463 0.000 2.613 222 F HA 0.159 4.687 4.527 0.000 0.000 0.314 222 F C 0.200 175.724 175.800 -0.461 0.000 1.075 222 F CA -1.204 56.557 58.000 -0.399 0.000 0.945 222 F CB 1.295 39.983 39.000 -0.519 0.000 1.310 222 F HN 0.444 nan 8.300 nan 0.000 0.467 223 D N -1.250 119.097 120.400 -0.090 0.000 2.423 223 D HA 0.249 4.889 4.640 0.000 0.000 0.255 223 D C 0.929 177.083 176.300 -0.242 0.000 1.174 223 D CA -0.421 53.518 54.000 -0.101 0.000 1.008 223 D CB 0.663 41.455 40.800 -0.013 0.000 1.101 223 D HN 0.437 nan 8.370 nan 0.000 0.516 224 S N -0.876 114.716 115.700 -0.180 0.000 2.528 224 S HA -0.206 4.264 4.470 0.000 0.000 0.244 224 S C 0.883 175.390 174.600 -0.155 0.000 0.982 224 S CA 0.600 58.672 58.200 -0.214 0.000 0.953 224 S CB -0.468 62.666 63.200 -0.110 0.000 0.754 224 S HN 0.487 nan 8.310 nan 0.000 0.529 225 Q N -0.702 119.051 119.800 -0.079 0.000 2.188 225 Q HA 0.217 4.557 4.340 0.000 0.000 0.212 225 Q C -0.653 175.438 176.000 0.153 0.000 0.846 225 Q CA -0.347 55.481 55.803 0.042 0.000 0.989 225 Q CB -0.955 27.808 28.738 0.041 0.000 1.114 225 Q HN 0.723 nan 8.270 nan 0.000 0.488 226 W N 1.656 122.958 121.300 0.004 0.000 5.538 226 W HA -0.233 4.427 4.660 0.000 0.000 0.377 226 W C -0.540 176.077 176.519 0.162 0.000 1.406 226 W CA 0.199 57.554 57.345 0.018 0.000 0.940 226 W CB -1.846 27.543 29.460 -0.119 0.000 2.536 226 W HN 0.089 nan 8.180 nan 0.000 1.504 227 N N 1.792 120.645 118.700 0.255 0.000 2.419 227 N HA 0.297 5.037 4.740 0.000 0.000 0.277 227 N C -2.088 173.497 175.510 0.126 0.000 1.006 227 N CA -1.463 51.697 53.050 0.183 0.000 0.923 227 N CB 0.970 39.502 38.487 0.075 0.000 1.140 227 N HN -0.175 nan 8.380 nan 0.000 0.488 228 P HA 0.107 nan 4.420 nan 0.000 0.268 228 P C -0.152 177.018 177.300 -0.216 0.000 1.204 228 P CA 0.151 63.018 63.100 -0.389 0.000 0.768 228 P CB 0.828 32.255 31.700 -0.454 0.000 0.842 229 I N 4.324 124.784 120.570 -0.184 0.000 2.448 229 I HA 0.181 4.351 4.170 0.000 0.000 0.284 229 I C 1.760 177.961 176.117 0.139 0.000 1.135 229 I CA -0.692 60.630 61.300 0.038 0.000 1.207 229 I CB 0.258 38.371 38.000 0.189 0.000 1.548 229 I HN 0.153 nan 8.210 nan 0.000 0.543 230 R N 1.550 122.067 120.500 0.028 0.000 2.133 230 R HA -0.219 4.121 4.340 0.000 0.000 0.247 230 R C 1.588 178.185 176.300 0.495 0.000 1.151 230 R CA 1.448 57.621 56.100 0.121 0.000 0.971 230 R CB -0.384 29.782 30.300 -0.223 0.000 0.866 230 R HN 0.589 nan 8.270 nan 0.000 0.447 231 D N -0.008 120.601 120.400 0.348 0.000 2.183 231 D HA -0.149 4.491 4.640 0.000 0.000 0.203 231 D C 0.021 176.549 176.300 0.380 0.000 0.969 231 D CA -0.043 54.173 54.000 0.361 0.000 0.842 231 D CB -0.060 40.842 40.800 0.170 0.000 0.957 231 D HN 0.090 nan 8.370 nan 0.000 0.484 232 Y N 2.160 122.592 120.300 0.219 0.000 2.996 232 Y HA -0.278 4.272 4.550 0.000 0.000 0.367 232 Y C 1.255 177.217 175.900 0.103 0.000 1.251 232 Y CA 1.116 59.268 58.100 0.086 0.000 1.614 232 Y CB -0.117 38.319 38.460 -0.039 0.000 1.123 232 Y HN 0.131 nan 8.280 nan 0.000 0.571 233 N N 2.137 120.679 118.700 -0.263 0.000 2.828 233 N HA -0.325 4.415 4.740 0.000 0.000 0.248 233 N C 1.409 176.865 175.510 -0.091 0.000 1.044 233 N CA 1.215 54.178 53.050 -0.145 0.000 0.851 233 N CB -0.690 37.849 38.487 0.085 0.000 1.136 233 N HN 0.770 nan 8.380 nan 0.000 0.572 234 K N 2.005 122.276 120.400 -0.214 0.000 1.988 234 K HA -0.191 4.129 4.320 0.000 0.000 0.221 234 K C 1.519 177.853 176.600 -0.444 0.000 1.053 234 K CA 2.629 58.514 56.287 -0.669 0.000 0.959 234 K CB -0.563 31.669 32.500 -0.447 0.000 0.728 234 K HN 0.439 nan 8.250 nan 0.000 0.447 235 D N -0.563 119.678 120.400 -0.265 0.000 2.357 235 D HA -0.195 4.445 4.640 0.000 0.000 0.216 235 D C -0.282 175.936 176.300 -0.137 0.000 0.973 235 D CA 1.001 54.894 54.000 -0.179 0.000 0.912 235 D CB -0.659 40.055 40.800 -0.143 0.000 0.900 235 D HN 0.438 nan 8.370 nan 0.000 0.501 236 N N 0.679 119.287 118.700 -0.153 0.000 2.918 236 N HA 0.186 4.926 4.740 0.000 0.000 0.270 236 N C -2.217 173.366 175.510 0.122 0.000 1.536 236 N CA -1.405 51.590 53.050 -0.091 0.000 0.877 236 N CB 1.853 40.035 38.487 -0.508 0.000 1.190 236 N HN -0.036 nan 8.380 nan 0.000 0.492 237 P HA -0.150 nan 4.420 nan 0.000 0.210 237 P C 1.352 178.793 177.300 0.235 0.000 1.191 237 P CA 1.028 64.243 63.100 0.191 0.000 0.917 237 P CB 0.239 32.009 31.700 0.117 0.000 0.778 238 A N -0.910 122.015 122.820 0.176 0.000 2.194 238 A HA -0.196 4.124 4.320 0.000 0.000 0.220 238 A C 0.894 178.512 177.584 0.057 0.000 1.162 238 A CA 1.091 53.179 52.037 0.085 0.000 0.674 238 A CB -1.661 17.340 19.000 0.002 0.000 0.789 238 A HN 0.316 nan 8.150 nan 0.000 0.470 239 H N -0.452 118.678 119.070 0.101 0.000 2.848 239 H HA 0.172 4.728 4.556 0.000 0.000 0.317 239 H C 0.861 176.294 175.328 0.176 0.000 1.046 239 H CA 0.089 56.214 56.048 0.127 0.000 1.470 239 H CB 0.633 30.474 29.762 0.130 0.000 1.483 239 H HN 0.394 nan 8.280 nan 0.000 0.548 240 R N 2.239 122.880 120.500 0.235 0.000 2.189 240 R HA -0.022 4.318 4.340 0.000 0.000 0.203 240 R C 0.369 176.897 176.300 0.378 0.000 1.012 240 R CA 0.041 56.299 56.100 0.263 0.000 1.015 240 R CB 0.280 30.605 30.300 0.042 0.000 0.938 240 R HN 0.297 nan 8.270 nan 0.000 0.472 241 F N 2.913 122.996 119.950 0.222 0.000 2.494 241 F HA 0.061 4.588 4.527 0.000 0.000 0.369 241 F C 0.347 176.306 175.800 0.264 0.000 1.098 241 F CA -0.239 57.888 58.000 0.213 0.000 1.154 241 F CB -0.069 39.035 39.000 0.173 0.000 1.103 241 F HN 0.025 nan 8.300 nan 0.000 0.549 242 R N 3.181 123.587 120.500 -0.156 0.000 3.423 242 R HA -0.184 4.156 4.340 0.000 0.000 0.271 242 R C 0.191 176.678 176.300 0.311 0.000 1.093 242 R CA 0.307 56.426 56.100 0.031 0.000 0.730 242 R CB -1.971 28.135 30.300 -0.324 0.000 1.190 242 R HN 0.793 nan 8.270 nan 0.000 0.437 243 A N 0.790 123.815 122.820 0.340 0.000 2.609 243 A HA -0.039 4.281 4.320 0.000 0.000 0.232 243 A C 0.228 178.049 177.584 0.396 0.000 1.041 243 A CA 0.436 52.688 52.037 0.357 0.000 0.753 243 A CB 0.026 19.239 19.000 0.354 0.000 0.966 243 A HN 0.364 nan 8.150 nan 0.000 0.510 244 Y N 2.437 122.871 120.300 0.223 0.000 2.497 244 Y HA 0.407 4.957 4.550 0.000 0.000 0.334 244 Y C 1.083 177.009 175.900 0.044 0.000 1.199 244 Y CA 1.026 59.236 58.100 0.183 0.000 1.425 244 Y CB -0.007 38.514 38.460 0.102 0.000 1.291 244 Y HN 1.927 nan 8.280 nan 0.000 0.562 245 G N 3.234 111.478 108.800 -0.926 0.000 2.498 245 G HA2 -0.045 3.915 3.960 0.000 0.000 0.245 245 G HA3 -0.045 3.915 3.960 0.000 0.000 0.245 245 G C -0.022 174.347 174.900 -0.885 0.000 1.204 245 G CA -0.332 43.925 45.100 -1.404 0.000 0.933 245 G HN 1.514 nan 8.290 nan 0.000 0.574 246 G N -0.864 107.453 108.800 -0.806 0.000 2.388 246 G HA2 0.674 4.634 3.960 0.000 0.000 0.330 246 G HA3 0.674 4.634 3.960 0.000 0.000 0.330 246 G C -0.106 174.612 174.900 -0.304 0.000 1.142 246 G CA 1.063 46.029 45.100 -0.224 0.000 0.908 246 G HN 1.521 nan 8.290 nan 0.000 0.473 247 T N 2.558 116.935 114.554 -0.295 0.000 3.053 247 T HA 0.476 4.826 4.350 0.000 0.000 0.363 247 T C -1.381 172.721 174.700 -0.996 0.000 1.239 247 T CA -1.604 60.130 62.100 -0.609 0.000 1.071 247 T CB 1.411 70.019 68.868 -0.432 0.000 1.089 247 T HN 0.151 nan 8.240 nan 0.000 0.527 248 P HA -0.116 nan 4.420 nan 0.000 0.218 248 P C 1.725 178.468 177.300 -0.929 0.000 1.152 248 P CA 1.443 63.461 63.100 -1.802 0.000 0.857 248 P CB -0.053 30.882 31.700 -1.274 0.000 0.787 249 G N -0.826 107.446 108.800 -0.881 0.000 2.505 249 G HA2 -0.308 3.652 3.960 0.000 0.000 0.220 249 G HA3 -0.308 3.652 3.960 0.000 0.000 0.220 249 G C 1.419 176.277 174.900 -0.071 0.000 1.145 249 G CA 1.039 45.689 45.100 -0.750 0.000 0.761 249 G HN 0.331 nan 8.290 nan 0.000 0.571 250 H N -0.554 118.593 119.070 0.128 0.000 2.389 250 H HA -0.044 4.512 4.556 0.000 0.000 0.299 250 H C 2.395 178.030 175.328 0.511 0.000 1.081 250 H CA 1.072 57.332 56.048 0.353 0.000 1.345 250 H CB -0.292 29.697 29.762 0.379 0.000 1.393 250 H HN 0.483 nan 8.280 nan 0.000 0.520 251 W N 0.942 122.425 121.300 0.305 0.000 2.332 251 W HA -0.131 4.529 4.660 0.000 0.000 0.321 251 W C 2.659 179.310 176.519 0.221 0.000 1.219 251 W CA 0.261 57.754 57.345 0.247 0.000 1.277 251 W CB -1.498 28.021 29.460 0.099 0.000 1.161 251 W HN 0.126 nan 8.180 nan 0.000 0.476 252 I N 0.252 121.012 120.570 0.317 0.000 2.361 252 I HA -0.284 3.886 4.170 0.000 0.000 0.251 252 I C 2.526 178.772 176.117 0.216 0.000 1.133 252 I CA 1.759 63.170 61.300 0.186 0.000 1.413 252 I CB -0.336 37.617 38.000 -0.080 0.000 1.073 252 I HN 0.035 nan 8.210 nan 0.000 0.424 253 E N -0.092 120.247 120.200 0.232 0.000 2.077 253 E HA -0.277 4.073 4.350 0.000 0.000 0.193 253 E C 2.043 178.729 176.600 0.144 0.000 0.989 253 E CA 1.547 58.050 56.400 0.173 0.000 0.800 253 E CB -0.245 29.570 29.700 0.191 0.000 0.746 253 E HN 0.546 nan 8.360 nan 0.000 0.452 254 W N 0.455 121.837 121.300 0.136 0.000 2.342 254 W HA -0.091 4.569 4.660 0.000 0.000 0.297 254 W C 2.302 178.869 176.519 0.081 0.000 1.213 254 W CA 1.285 58.689 57.345 0.099 0.000 1.251 254 W CB -0.569 28.972 29.460 0.134 0.000 1.136 254 W HN 0.229 nan 8.180 nan 0.000 0.526 255 G N 0.080 109.080 108.800 0.334 0.000 2.459 255 G HA2 -0.325 3.635 3.960 0.000 0.000 0.217 255 G HA3 -0.325 3.635 3.960 0.000 0.000 0.217 255 G C 1.465 176.411 174.900 0.076 0.000 1.183 255 G CA 1.299 46.514 45.100 0.191 0.000 0.776 255 G HN 0.231 nan 8.290 nan 0.000 0.552 256 R N -0.156 120.379 120.500 0.058 0.000 2.070 256 R HA 0.059 4.399 4.340 0.000 0.000 0.233 256 R C 1.432 177.689 176.300 -0.072 0.000 1.137 256 R CA 0.298 56.362 56.100 -0.059 0.000 0.945 256 R CB -0.577 29.711 30.300 -0.019 0.000 0.845 256 R HN 0.315 nan 8.270 nan 0.000 0.430 260 H N 0.861 119.912 119.070 -0.031 0.000 2.428 260 H HA 0.092 4.648 4.556 0.000 0.000 0.296 260 H C 2.134 177.463 175.328 0.000 0.000 1.062 260 H CA 1.423 57.468 56.048 -0.006 0.000 1.350 260 H CB 0.448 30.209 29.762 -0.001 0.000 1.403 260 H HN 0.256 nan 8.280 nan 0.000 0.533 261 L N -0.429 120.848 121.223 0.090 0.000 2.056 261 L HA -0.176 4.165 4.340 0.000 0.000 0.207 261 L C 2.601 179.450 176.870 -0.035 0.000 1.078 261 L CA 1.218 56.058 54.840 0.001 0.000 0.749 261 L CB -0.452 41.580 42.059 -0.045 0.000 0.901 261 L HN 0.290 nan 8.230 nan 0.000 0.433 262 H N -0.082 118.900 119.070 -0.148 0.000 2.265 262 H HA -0.257 4.299 4.556 0.000 0.000 0.295 262 H C 2.167 177.420 175.328 -0.124 0.000 1.084 262 H CA 2.135 58.077 56.048 -0.177 0.000 1.261 262 H CB 0.034 29.674 29.762 -0.203 0.000 1.360 262 H HN 0.318 nan 8.280 nan 0.000 0.487 263 A N 0.762 123.677 122.820 0.157 0.000 1.940 263 A HA -0.125 4.195 4.320 0.000 0.000 0.219 263 A C 2.599 180.204 177.584 0.036 0.000 1.176 263 A CA 1.695 53.789 52.037 0.096 0.000 0.631 263 A CB -1.333 17.716 19.000 0.082 0.000 0.814 263 A HN 0.681 nan 8.150 nan 0.000 0.446 264 A N -0.204 122.647 122.820 0.051 0.000 1.908 264 A HA -0.070 4.250 4.320 0.000 0.000 0.218 264 A C 2.167 179.755 177.584 0.008 0.000 1.181 264 A CA 1.570 53.654 52.037 0.078 0.000 0.627 264 A CB -0.584 18.449 19.000 0.056 0.000 0.818 264 A HN 0.485 nan 8.150 nan 0.000 0.445 265 L N -1.050 120.121 121.223 -0.086 0.000 2.056 265 L HA -0.168 4.172 4.340 0.000 0.000 0.207 265 L C 2.592 179.382 176.870 -0.133 0.000 1.078 265 L CA 1.516 56.282 54.840 -0.124 0.000 0.749 265 L CB -0.544 41.397 42.059 -0.197 0.000 0.901 265 L HN 0.450 nan 8.230 nan 0.000 0.433 266 E N 0.168 120.266 120.200 -0.169 0.000 2.110 266 E HA -0.206 4.144 4.350 0.000 0.000 0.193 266 E C 2.257 178.712 176.600 -0.242 0.000 0.988 266 E CA 1.021 57.311 56.400 -0.183 0.000 0.804 266 E CB -0.114 29.505 29.700 -0.135 0.000 0.745 266 E HN 0.483 nan 8.360 nan 0.000 0.458 267 A N 1.724 124.443 122.820 -0.169 0.000 2.070 267 A HA -0.180 4.140 4.320 0.000 0.000 0.220 267 A C 1.819 179.255 177.584 -0.248 0.000 1.159 267 A CA 1.185 53.100 52.037 -0.203 0.000 0.656 267 A CB -0.454 18.521 19.000 -0.042 0.000 0.800 267 A HN 0.224 nan 8.150 nan 0.000 0.453 268 R N -2.622 117.806 120.500 -0.120 0.000 2.609 268 R HA 0.411 4.751 4.340 0.000 0.000 0.326 268 R C -0.596 175.827 176.300 0.205 0.000 1.090 268 R CA -0.421 55.713 56.100 0.057 0.000 1.072 268 R CB -0.761 29.586 30.300 0.078 0.000 1.330 268 R HN 0.115 nan 8.270 nan 0.000 0.572 269 F N 0.498 120.436 119.950 -0.020 0.000 3.091 269 F HA -0.274 4.253 4.527 0.000 0.000 0.288 269 F C 0.003 175.780 175.800 -0.038 0.000 0.907 269 F CA 1.174 59.159 58.000 -0.026 0.000 1.028 269 F CB -1.488 37.500 39.000 -0.020 0.000 1.022 269 F HN 0.465 nan 8.300 nan 0.000 0.665 270 E N 0.100 120.320 120.200 0.033 0.000 2.187 270 E HA 0.391 4.741 4.350 0.000 0.000 0.268 270 E C -0.213 176.342 176.600 -0.076 0.000 0.896 270 E CA -0.634 55.762 56.400 -0.006 0.000 0.766 270 E CB 1.473 31.160 29.700 -0.022 0.000 1.142 270 E HN 0.074 nan 8.360 nan 0.000 0.408 271 T N 5.938 120.451 114.554 -0.067 0.000 2.799 271 T HA 0.209 4.559 4.350 0.000 0.000 0.296 271 T C -2.300 172.300 174.700 -0.167 0.000 0.947 271 T CA -0.949 61.086 62.100 -0.109 0.000 1.141 271 T CB 0.618 69.448 68.868 -0.063 0.000 0.891 271 T HN 0.327 nan 8.240 nan 0.000 0.533 272 P HA 0.305 nan 4.420 nan 0.000 0.277 272 P C -2.370 174.763 177.300 -0.279 0.000 1.240 272 P CA -1.707 61.170 63.100 -0.372 0.000 0.798 272 P CB -0.241 31.012 31.700 -0.746 0.000 0.979 273 P HA 0.055 nan 4.420 nan 0.000 0.271 273 P C 0.210 177.353 177.300 -0.261 0.000 1.216 273 P CA -0.063 62.926 63.100 -0.184 0.000 0.776 273 P CB 0.776 32.406 31.700 -0.116 0.000 0.881 274 A N 4.501 127.274 122.820 -0.079 0.000 2.070 274 A HA -0.134 4.186 4.320 0.000 0.000 0.220 274 A C 1.898 179.470 177.584 -0.021 0.000 1.159 274 A CA 0.918 52.936 52.037 -0.032 0.000 0.656 274 A CB -1.390 17.632 19.000 0.037 0.000 0.800 274 A HN 0.838 nan 8.150 nan 0.000 0.453 275 W N 0.050 121.304 121.300 -0.077 0.000 2.392 275 W HA -0.113 4.547 4.660 0.000 0.000 0.279 275 W C 1.216 177.713 176.519 -0.037 0.000 1.225 275 W CA 0.765 58.048 57.345 -0.102 0.000 1.233 275 W CB -1.137 28.035 29.460 -0.479 0.000 1.122 275 W HN 0.264 nan 8.180 nan 0.000 0.561 276 L N 0.876 121.691 121.223 -0.680 0.000 1.970 276 L HA -0.273 4.067 4.340 0.000 0.000 0.212 276 L C 2.854 179.618 176.870 -0.176 0.000 1.071 276 L CA 1.674 56.181 54.840 -0.554 0.000 0.751 276 L CB -1.258 40.459 42.059 -0.569 0.000 0.889 276 L HN 0.032 nan 8.230 nan 0.000 0.432 277 L N -0.231 120.916 121.223 -0.126 0.000 2.056 277 L HA -0.187 4.153 4.340 0.000 0.000 0.207 277 L C 2.382 179.211 176.870 -0.069 0.000 1.078 277 L CA 1.683 56.440 54.840 -0.138 0.000 0.749 277 L CB -0.499 41.463 42.059 -0.163 0.000 0.901 277 L HN 0.208 nan 8.230 nan 0.000 0.433 278 E N -0.436 119.767 120.200 0.005 0.000 2.058 278 E HA -0.234 4.116 4.350 0.000 0.000 0.194 278 E C 1.748 178.384 176.600 0.061 0.000 0.997 278 E CA 1.523 57.961 56.400 0.065 0.000 0.801 278 E CB -0.195 29.600 29.700 0.158 0.000 0.746 278 E HN 0.572 nan 8.360 nan 0.000 0.450 279 D N 0.244 120.740 120.400 0.159 0.000 2.178 279 D HA -0.082 4.558 4.640 0.000 0.000 0.202 279 D C 1.841 178.114 176.300 -0.046 0.000 0.974 279 D CA 0.998 55.094 54.000 0.160 0.000 0.841 279 D CB -0.188 40.894 40.800 0.470 0.000 0.953 279 D HN 0.146 nan 8.370 nan 0.000 0.478 280 A N 1.513 124.326 122.820 -0.012 0.000 1.877 280 A HA -0.231 4.089 4.320 0.000 0.000 0.216 280 A C 2.080 179.646 177.584 -0.030 0.000 1.186 280 A CA 1.527 53.552 52.037 -0.020 0.000 0.620 280 A CB -0.417 18.530 19.000 -0.088 0.000 0.822 280 A HN 0.143 nan 8.150 nan 0.000 0.443 281 K N -0.764 119.594 120.400 -0.070 0.000 2.103 281 K HA -0.109 4.211 4.320 0.000 0.000 0.207 281 K C 2.121 178.713 176.600 -0.013 0.000 1.048 281 K CA 1.100 57.392 56.287 0.009 0.000 0.930 281 K CB -0.474 32.031 32.500 0.009 0.000 0.716 281 K HN 0.482 nan 8.250 nan 0.000 0.444 282 G N 1.581 110.169 108.800 -0.353 0.000 2.421 282 G HA2 -0.231 3.729 3.960 0.000 0.000 0.216 282 G HA3 -0.231 3.729 3.960 0.000 0.000 0.216 282 G C 1.501 176.100 174.900 -0.500 0.000 1.171 282 G CA 0.660 45.237 45.100 -0.872 0.000 0.775 282 G HN 0.090 nan 8.290 nan 0.000 0.543 283 L N -0.898 120.132 121.223 -0.322 0.000 2.046 283 L HA 0.014 4.354 4.340 0.000 0.000 0.208 283 L C 2.556 179.542 176.870 0.193 0.000 1.077 283 L CA 0.966 55.830 54.840 0.040 0.000 0.747 283 L CB -0.494 41.659 42.059 0.157 0.000 0.896 283 L HN 0.212 nan 8.230 nan 0.000 0.432 284 F N 0.335 120.322 119.950 0.062 0.000 2.046 284 F HA -0.317 4.210 4.527 0.000 0.000 0.297 284 F C 2.907 178.790 175.800 0.138 0.000 1.123 284 F CA 2.169 60.238 58.000 0.115 0.000 1.199 284 F CB -0.499 38.585 39.000 0.140 0.000 0.972 284 F HN 0.150 nan 8.300 nan 0.000 0.474 285 H N 0.232 119.457 119.070 0.259 0.000 2.352 285 H HA -0.149 4.407 4.556 0.000 0.000 0.299 285 H C 2.068 177.460 175.328 0.106 0.000 1.097 285 H CA 1.511 57.654 56.048 0.157 0.000 1.311 285 H CB -0.389 29.477 29.762 0.173 0.000 1.377 285 H HN 0.373 nan 8.280 nan 0.000 0.504 286 A N 0.260 123.132 122.820 0.086 0.000 1.940 286 A HA -0.152 4.168 4.320 0.000 0.000 0.219 286 A C 2.618 180.363 177.584 0.269 0.000 1.176 286 A CA 2.067 54.176 52.037 0.119 0.000 0.631 286 A CB -0.985 18.095 19.000 0.132 0.000 0.814 286 A HN 0.554 nan 8.150 nan 0.000 0.446 287 T N 0.224 114.923 114.554 0.241 0.000 2.857 287 T HA -0.043 4.307 4.350 0.000 0.000 0.266 287 T C 1.771 176.505 174.700 0.057 0.000 1.048 287 T CA 1.222 63.405 62.100 0.138 0.000 1.139 287 T CB -0.204 68.602 68.868 -0.103 0.000 0.874 287 T HN 0.318 nan 8.240 nan 0.000 0.455 288 I N 1.298 121.807 120.570 -0.101 0.000 2.233 288 I HA -0.052 4.118 4.170 0.000 0.000 0.243 288 I C 2.613 178.721 176.117 -0.015 0.000 1.093 288 I CA 1.159 62.394 61.300 -0.109 0.000 1.380 288 I CB -1.102 36.673 38.000 -0.375 0.000 1.067 288 I HN 0.215 nan 8.210 nan 0.000 0.413 289 R N 1.086 121.511 120.500 -0.126 0.000 2.115 289 R HA -0.234 4.106 4.340 0.000 0.000 0.239 289 R C 1.763 178.080 176.300 0.028 0.000 1.133 289 R CA 2.528 58.579 56.100 -0.082 0.000 0.935 289 R CB -0.088 30.093 30.300 -0.199 0.000 0.853 289 R HN 0.371 nan 8.270 nan 0.000 0.433 290 D N -1.074 119.374 120.400 0.079 0.000 2.216 290 D HA 0.015 4.655 4.640 0.000 0.000 0.208 290 D C 1.448 177.747 176.300 -0.000 0.000 0.960 290 D CA 1.192 55.235 54.000 0.072 0.000 0.861 290 D CB 0.075 40.976 40.800 0.168 0.000 0.985 290 D HN 0.402 nan 8.370 nan 0.000 0.493 291 A N -0.023 122.803 122.820 0.009 0.000 2.115 291 A HA 0.008 4.328 4.320 0.000 0.000 0.211 291 A C 0.750 178.335 177.584 0.002 0.000 1.169 291 A CA -0.310 51.729 52.037 0.003 0.000 0.787 291 A CB -0.243 18.758 19.000 0.003 0.000 0.858 291 A HN 0.273 nan 8.150 nan 0.000 0.474 292 W N 0.857 122.022 121.300 -0.224 0.000 2.345 292 W HA 0.385 5.045 4.660 0.000 0.000 0.308 292 W C 0.449 176.808 176.519 -0.267 0.000 1.273 292 W CA -0.316 56.722 57.345 -0.511 0.000 1.243 292 W CB 0.317 29.444 29.460 -0.554 0.000 1.260 292 W HN 0.635 nan 8.180 nan 0.000 0.509 293 A N 6.760 128.839 122.820 -1.235 0.000 2.462 293 A HA -0.241 4.079 4.320 0.000 0.000 0.294 293 A C -1.358 175.993 177.584 -0.388 0.000 1.461 293 A CA 1.004 52.519 52.037 -0.871 0.000 0.765 293 A CB -1.521 16.882 19.000 -0.994 0.000 1.071 293 A HN 0.611 nan 8.150 nan 0.000 0.401 294 P HA 0.028 nan 4.420 nan 0.000 0.240 294 P C 0.145 177.372 177.300 -0.122 0.000 1.190 294 P CA 1.364 64.378 63.100 -0.143 0.000 0.781 294 P CB -0.035 31.601 31.700 -0.108 0.000 0.931 295 D N -1.439 118.868 120.400 -0.156 0.000 2.772 295 D HA 0.343 4.983 4.640 0.000 0.000 0.272 295 D C 0.983 177.213 176.300 -0.116 0.000 1.314 295 D CA -0.683 53.247 54.000 -0.118 0.000 0.835 295 D CB -0.672 40.062 40.800 -0.112 0.000 1.080 295 D HN 0.078 nan 8.370 nan 0.000 0.482 296 G N -0.660 108.069 108.800 -0.119 0.000 2.198 296 G HA2 0.133 4.093 3.960 0.000 0.000 0.257 296 G HA3 0.133 4.093 3.960 0.000 0.000 0.257 296 G C 0.189 175.020 174.900 -0.116 0.000 1.042 296 G CA -0.064 44.978 45.100 -0.097 0.000 0.791 296 G HN 1.198 nan 8.290 nan 0.000 0.502 297 A N -0.695 122.018 122.820 -0.178 0.000 2.565 297 A HA 0.600 4.920 4.320 0.000 0.000 0.298 297 A C -0.387 176.999 177.584 -0.329 0.000 1.062 297 A CA -0.299 51.624 52.037 -0.189 0.000 0.723 297 A CB 0.967 19.862 19.000 -0.174 0.000 1.282 297 A HN 0.141 nan 8.150 nan 0.000 0.400 298 D N 0.420 120.654 120.400 -0.277 0.000 2.362 298 D HA 0.493 5.133 4.640 0.000 0.000 0.238 298 D C 0.838 176.707 176.300 -0.719 0.000 1.212 298 D CA 2.086 55.755 54.000 -0.553 0.000 0.902 298 D CB 0.915 41.738 40.800 0.038 0.000 1.180 298 D HN 1.715 nan 8.370 nan 0.000 0.445 299 G N -0.611 107.233 108.800 -1.595 0.000 2.515 299 G HA2 -0.034 3.926 3.960 0.000 0.000 0.686 299 G HA3 -0.034 3.926 3.960 0.000 0.000 0.686 299 G C -1.286 173.073 174.900 -0.902 0.000 1.274 299 G CA -1.038 43.423 45.100 -1.064 0.000 0.874 299 G HN 0.249 nan 8.290 nan 0.000 0.631 300 F N 0.651 120.388 119.950 -0.355 0.000 2.415 300 F HA 0.533 5.060 4.527 0.000 0.000 0.348 300 F C 1.346 176.969 175.800 -0.295 0.000 1.119 300 F CA -0.326 57.501 58.000 -0.288 0.000 1.069 300 F CB 1.839 40.639 39.000 -0.332 0.000 1.124 300 F HN 0.558 nan 8.300 nan 0.000 0.472 301 V N 1.675 121.530 119.914 -0.099 0.000 3.051 301 V HA 0.018 4.139 4.120 0.000 0.000 0.306 301 V C 0.556 176.554 176.094 -0.160 0.000 1.083 301 V CA -0.386 61.841 62.300 -0.121 0.000 1.104 301 V CB 0.557 32.299 31.823 -0.134 0.000 1.027 301 V HN 0.862 nan 8.190 nan 0.000 0.483 302 Y N 2.623 122.785 120.300 -0.230 0.000 2.153 302 Y HA 0.110 4.660 4.550 0.000 0.000 0.289 302 Y C 1.623 177.349 175.900 -0.290 0.000 1.127 302 Y CA 1.452 59.384 58.100 -0.280 0.000 1.131 302 Y CB 0.111 38.460 38.460 -0.186 0.000 0.995 302 Y HN 0.982 nan 8.280 nan 0.000 0.505 303 S N -1.017 114.590 115.700 -0.155 0.000 2.634 303 S HA 0.731 5.201 4.470 0.000 0.000 0.296 303 S C -1.115 173.353 174.600 -0.221 0.000 1.104 303 S CA -0.537 57.519 58.200 -0.240 0.000 0.920 303 S CB 2.022 65.197 63.200 -0.040 0.000 1.111 303 S HN 0.079 nan 8.310 nan 0.000 0.493 307 W N -0.033 121.268 121.300 0.001 0.000 3.077 307 W HA 0.193 4.853 4.660 -0.000 0.000 0.245 307 W C 0.677 177.218 176.519 0.037 0.000 1.316 307 W CA -0.021 57.335 57.345 0.017 0.000 1.537 307 W CB 0.258 29.721 29.460 0.005 0.000 1.131 307 W HN 0.207 nan 8.180 nan 0.000 0.695 308 D N -0.765 119.753 120.400 0.197 0.000 2.398 308 D HA 0.119 4.759 4.640 0.000 0.000 0.210 308 D C 1.902 178.271 176.300 0.116 0.000 1.094 308 D CA 0.867 54.955 54.000 0.146 0.000 0.839 308 D CB 0.467 41.336 40.800 0.114 0.000 0.963 308 D HN 0.200 nan 8.370 nan 0.000 0.506 309 G N 2.289 111.159 108.800 0.116 0.000 2.159 309 G HA2 -0.308 3.652 3.960 0.000 0.000 0.256 309 G HA3 -0.308 3.652 3.960 0.000 0.000 0.256 309 G C 0.423 175.352 174.900 0.049 0.000 0.977 309 G CA 0.386 45.555 45.100 0.115 0.000 0.652 309 G HN 0.397 nan 8.290 nan 0.000 0.531 310 K N 1.170 121.587 120.400 0.027 0.000 2.276 310 K HA 0.525 4.846 4.320 0.000 0.000 0.283 310 K C -2.163 174.422 176.600 -0.026 0.000 1.044 310 K CA -1.861 54.430 56.287 0.006 0.000 0.944 310 K CB 1.124 33.638 32.500 0.023 0.000 1.012 310 K HN 0.033 nan 8.250 nan 0.000 0.472 311 P HA -0.080 nan 4.420 nan 0.000 0.270 311 P C -0.133 177.149 177.300 -0.030 0.000 1.227 311 P CA -0.161 62.906 63.100 -0.056 0.000 0.788 311 P CB 0.474 32.137 31.700 -0.062 0.000 0.926 312 I N -0.793 119.762 120.570 -0.025 0.000 3.474 312 I HA 0.062 4.232 4.170 0.000 0.000 0.278 312 I C 0.095 176.225 176.117 0.021 0.000 0.889 312 I CA 0.392 61.704 61.300 0.019 0.000 2.435 312 I CB -0.599 37.431 38.000 0.050 0.000 1.593 312 I HN -0.084 nan 8.210 nan 0.000 0.477 313 V N 3.941 123.881 119.914 0.044 0.000 2.370 313 V HA 0.199 4.319 4.120 0.000 0.000 0.257 313 V C 1.347 177.453 176.094 0.020 0.000 1.064 313 V CA 0.081 62.410 62.300 0.048 0.000 0.975 313 V CB 0.009 31.901 31.823 0.115 0.000 1.067 313 V HN 0.338 nan 8.190 nan 0.000 0.485 314 R N 1.759 122.247 120.500 -0.019 0.000 2.310 314 R HA 0.096 4.436 4.340 0.000 0.000 0.202 314 R C 0.292 176.558 176.300 -0.056 0.000 0.933 314 R CA -0.158 55.913 56.100 -0.049 0.000 1.054 314 R CB 0.209 30.471 30.300 -0.063 0.000 0.985 314 R HN 0.620 nan 8.270 nan 0.000 0.489 315 E N 1.406 121.581 120.200 -0.042 0.000 2.415 315 E HA 0.004 4.354 4.350 0.000 0.000 0.262 315 E C -0.168 176.409 176.600 -0.039 0.000 1.038 315 E CA 0.312 56.680 56.400 -0.053 0.000 0.921 315 E CB 0.534 30.194 29.700 -0.066 0.000 0.950 315 E HN -0.134 nan 8.360 nan 0.000 0.438 316 R N 2.089 122.567 120.500 -0.037 0.000 2.230 316 R HA 0.273 4.613 4.340 0.000 0.000 0.337 316 R C -0.772 175.538 176.300 0.016 0.000 1.063 316 R CA -0.528 55.568 56.100 -0.006 0.000 0.935 316 R CB -0.186 30.141 30.300 0.045 0.000 1.121 316 R HN 0.203 nan 8.270 nan 0.000 0.486 317 V N 3.485 123.385 119.914 -0.023 0.000 2.644 317 V HA 0.233 4.353 4.120 0.000 0.000 0.295 317 V C 2.068 178.125 176.094 -0.061 0.000 1.053 317 V CA -0.559 61.721 62.300 -0.032 0.000 0.987 317 V CB 1.835 33.624 31.823 -0.057 0.000 1.006 317 V HN 0.698 nan 8.190 nan 0.000 0.472 318 R N 3.120 123.651 120.500 0.052 0.000 2.088 318 R HA -0.152 4.188 4.340 0.000 0.000 0.232 318 R C 2.278 178.569 176.300 -0.015 0.000 1.136 318 R CA 2.606 58.775 56.100 0.115 0.000 0.926 318 R CB -0.293 30.137 30.300 0.217 0.000 0.837 318 R HN 0.938 nan 8.270 nan 0.000 0.429 319 W N 0.448 121.654 121.300 -0.156 0.000 2.341 319 W HA -0.061 4.599 4.660 0.000 0.000 0.283 319 W C -1.416 174.914 176.519 -0.314 0.000 1.215 319 W CA 0.492 57.603 57.345 -0.391 0.000 1.211 319 W CB -1.862 27.036 29.460 -0.937 0.000 1.131 319 W HN 0.185 nan 8.180 nan 0.000 0.552 320 P HA -0.175 nan 4.420 nan 0.000 0.215 320 P C 2.128 179.012 177.300 -0.694 0.000 1.157 320 P CA 2.126 64.635 63.100 -0.984 0.000 0.863 320 P CB -0.371 30.659 31.700 -1.117 0.000 0.787 321 I N -1.233 119.068 120.570 -0.449 0.000 2.617 321 I HA -0.136 4.034 4.170 0.000 0.000 0.256 321 I C 1.718 177.680 176.117 -0.259 0.000 1.167 321 I CA 0.877 61.948 61.300 -0.383 0.000 1.469 321 I CB 0.009 37.987 38.000 -0.038 0.000 1.098 321 I HN -0.224 nan 8.210 nan 0.000 0.436 322 V N 1.091 120.931 119.914 -0.122 0.000 2.307 322 V HA -0.210 3.910 4.120 0.000 0.000 0.245 322 V C 2.447 178.552 176.094 0.018 0.000 1.045 322 V CA 1.703 63.973 62.300 -0.049 0.000 1.024 322 V CB -0.611 31.175 31.823 -0.062 0.000 0.651 322 V HN 0.410 nan 8.190 nan 0.000 0.449 323 E N 0.466 120.683 120.200 0.028 0.000 2.106 323 E HA -0.015 4.335 4.350 0.000 0.000 0.192 323 E C 1.389 177.998 176.600 0.015 0.000 0.984 323 E CA 0.922 57.390 56.400 0.114 0.000 0.806 323 E CB -0.534 29.285 29.700 0.199 0.000 0.750 323 E HN 0.594 nan 8.360 nan 0.000 0.458 327 T N 2.081 116.820 114.554 0.309 0.000 2.904 327 T HA 0.194 4.544 4.350 0.000 0.000 0.267 327 T C 2.680 177.505 174.700 0.208 0.000 1.059 327 T CA 1.958 64.199 62.100 0.235 0.000 1.137 327 T CB -0.193 68.865 68.868 0.316 0.000 0.879 327 T HN 0.530 nan 8.240 nan 0.000 0.467 328 A N 0.951 124.084 122.820 0.521 0.000 1.883 328 A HA -0.136 4.184 4.320 0.000 0.000 0.217 328 A C 2.081 179.789 177.584 0.207 0.000 1.186 328 A CA 1.677 53.995 52.037 0.468 0.000 0.624 328 A CB -1.075 18.477 19.000 0.920 0.000 0.822 328 A HN 0.576 nan 8.150 nan 0.000 0.444 329 Y N 0.721 121.069 120.300 0.080 0.000 2.145 329 Y HA -0.118 4.432 4.550 0.000 0.000 0.286 329 Y C 2.654 178.354 175.900 -0.333 0.000 1.145 329 Y CA 1.371 59.220 58.100 -0.418 0.000 1.148 329 Y CB -0.750 37.503 38.460 -0.346 0.000 0.981 329 Y HN 0.307 nan 8.280 nan 0.000 0.507 330 A N 0.513 123.116 122.820 -0.361 0.000 1.883 330 A HA -0.196 4.124 4.320 0.000 0.000 0.217 330 A C 2.381 179.624 177.584 -0.569 0.000 1.186 330 A CA 2.056 53.788 52.037 -0.507 0.000 0.624 330 A CB -1.252 17.540 19.000 -0.346 0.000 0.822 330 A HN 0.578 nan 8.150 nan 0.000 0.444 331 L N -2.198 118.670 121.223 -0.592 0.000 2.093 331 L HA -0.174 4.166 4.340 0.000 0.000 0.208 331 L C 2.591 179.023 176.870 -0.730 0.000 1.085 331 L CA 1.688 56.020 54.840 -0.847 0.000 0.755 331 L CB -0.574 40.578 42.059 -1.513 0.000 0.904 331 L HN 0.637 nan 8.230 nan 0.000 0.435 332 Y N 0.918 120.853 120.300 -0.607 0.000 2.128 332 Y HA -0.302 4.248 4.550 0.000 0.000 0.284 332 Y C 2.594 178.276 175.900 -0.364 0.000 1.154 332 Y CA 2.215 60.152 58.100 -0.272 0.000 1.149 332 Y CB -0.620 37.745 38.460 -0.158 0.000 0.976 332 Y HN 0.047 nan 8.280 nan 0.000 0.505 333 T N 1.145 115.342 114.554 -0.595 0.000 2.849 333 T HA -0.166 4.184 4.350 0.000 0.000 0.270 333 T C 1.741 176.145 174.700 -0.493 0.000 1.066 333 T CA 1.792 63.531 62.100 -0.601 0.000 1.130 333 T CB -0.340 68.112 68.868 -0.694 0.000 0.864 333 T HN 0.355 nan 8.240 nan 0.000 0.481 334 L N 0.712 121.644 121.223 -0.485 0.000 2.554 334 L HA 0.147 4.487 4.340 0.000 0.000 0.225 334 L C 2.385 179.054 176.870 -0.335 0.000 1.104 334 L CA 0.896 55.488 54.840 -0.412 0.000 0.866 334 L CB -0.027 41.733 42.059 -0.498 0.000 1.047 334 L HN 0.389 nan 8.230 nan 0.000 0.468 335 T N -6.978 107.375 114.554 -0.336 0.000 2.969 335 T HA 0.081 4.431 4.350 0.000 0.000 0.258 335 T C 0.730 175.302 174.700 -0.214 0.000 0.962 335 T CA 0.308 62.285 62.100 -0.206 0.000 0.903 335 T CB 0.362 69.184 68.868 -0.076 0.000 1.177 335 T HN 0.077 nan 8.240 nan 0.000 0.511 336 D N 1.295 121.444 120.400 -0.419 0.000 3.039 336 D HA -0.155 4.485 4.640 0.000 0.000 0.222 336 D C -0.624 175.577 176.300 -0.165 0.000 1.179 336 D CA 1.067 54.757 54.000 -0.517 0.000 0.880 336 D CB -1.104 39.513 40.800 -0.306 0.000 1.115 336 D HN 0.585 nan 8.370 nan 0.000 0.416 337 D N -0.828 119.578 120.400 0.010 0.000 2.325 337 D HA 0.245 4.885 4.640 0.000 0.000 0.251 337 D C 0.854 177.292 176.300 0.230 0.000 1.196 337 D CA 0.023 54.088 54.000 0.109 0.000 0.866 337 D CB 1.034 41.903 40.800 0.115 0.000 1.101 337 D HN 0.022 nan 8.370 nan 0.000 0.476 338 S N 2.911 118.702 115.700 0.152 0.000 2.442 338 S HA -0.235 4.235 4.470 0.000 0.000 0.236 338 S C 1.811 176.415 174.600 0.006 0.000 1.007 338 S CA 1.144 59.432 58.200 0.145 0.000 0.965 338 S CB -0.153 63.077 63.200 0.049 0.000 0.773 338 S HN 0.745 nan 8.310 nan 0.000 0.504 339 Q N 0.162 119.891 119.800 -0.119 0.000 2.181 339 Q HA -0.195 4.145 4.340 0.000 0.000 0.205 339 Q C 1.454 177.393 176.000 -0.101 0.000 0.980 339 Q CA 1.732 57.406 55.803 -0.215 0.000 0.862 339 Q CB -0.786 27.782 28.738 -0.284 0.000 0.905 339 Q HN 0.636 nan 8.270 nan 0.000 0.429 340 Y N 1.251 121.661 120.300 0.183 0.000 2.200 340 Y HA -0.178 4.372 4.550 0.000 0.000 0.290 340 Y C 2.507 178.557 175.900 0.249 0.000 1.137 340 Y CA 1.349 59.589 58.100 0.234 0.000 1.163 340 Y CB -0.046 38.499 38.460 0.141 0.000 0.988 340 Y HN 0.279 nan 8.280 nan 0.000 0.518 341 E N 0.773 121.150 120.200 0.294 0.000 2.077 341 E HA -0.233 4.117 4.350 0.000 0.000 0.193 341 E C 1.798 178.246 176.600 -0.253 0.000 0.989 341 E CA 1.492 57.826 56.400 -0.110 0.000 0.800 341 E CB -0.037 29.434 29.700 -0.382 0.000 0.746 341 E HN 0.523 nan 8.360 nan 0.000 0.452 342 E N -0.395 119.641 120.200 -0.273 0.000 2.085 342 E HA -0.216 4.134 4.350 0.000 0.000 0.194 342 E C 1.779 178.051 176.600 -0.547 0.000 0.994 342 E CA 1.409 57.536 56.400 -0.455 0.000 0.801 342 E CB -0.252 29.145 29.700 -0.504 0.000 0.743 342 E HN 0.472 nan 8.360 nan 0.000 0.453 343 W N 0.022 121.032 121.300 -0.482 0.000 2.358 343 W HA -0.199 4.461 4.660 0.000 0.000 0.303 343 W C 2.280 178.196 176.519 -1.006 0.000 1.208 343 W CA 0.874 57.604 57.345 -1.024 0.000 1.274 343 W CB -0.490 28.311 29.460 -1.097 0.000 1.138 343 W HN 0.167 nan 8.180 nan 0.000 0.515 344 Y N 1.551 121.713 120.300 -0.229 0.000 2.081 344 Y HA -0.379 4.171 4.550 0.000 0.000 0.280 344 Y C 2.337 178.241 175.900 0.008 0.000 1.163 344 Y CA 2.480 60.636 58.100 0.093 0.000 1.135 344 Y CB -0.759 37.796 38.460 0.159 0.000 0.970 344 Y HN 0.047 nan 8.280 nan 0.000 0.498 345 Q N 0.010 119.610 119.800 -0.333 0.000 2.079 345 Q HA -0.206 4.134 4.340 0.000 0.000 0.200 345 Q C 2.330 178.157 176.000 -0.288 0.000 0.974 345 Q CA 1.767 57.179 55.803 -0.652 0.000 0.840 345 Q CB -0.268 27.720 28.738 -1.250 0.000 0.898 345 Q HN 0.448 nan 8.270 nan 0.000 0.430 346 K N 0.174 120.369 120.400 -0.342 0.000 2.063 346 K HA -0.179 4.141 4.320 0.000 0.000 0.208 346 K C 1.648 178.294 176.600 0.076 0.000 1.048 346 K CA 1.408 57.566 56.287 -0.215 0.000 0.928 346 K CB -0.007 32.218 32.500 -0.459 0.000 0.713 346 K HN 0.260 nan 8.250 nan 0.000 0.442 347 W N -0.230 121.081 121.300 0.019 0.000 2.402 347 W HA -0.101 4.559 4.660 0.000 0.000 0.286 347 W C 1.797 178.385 176.519 0.115 0.000 1.221 347 W CA 0.114 57.493 57.345 0.056 0.000 1.257 347 W CB -1.236 28.219 29.460 -0.008 0.000 1.120 347 W HN 0.260 nan 8.180 nan 0.000 0.551 348 W N 1.011 122.457 121.300 0.243 0.000 2.388 348 W HA -0.193 4.467 4.660 0.000 0.000 0.294 348 W C 1.973 178.585 176.519 0.155 0.000 1.212 348 W CA 1.187 58.640 57.345 0.180 0.000 1.271 348 W CB -0.268 29.279 29.460 0.144 0.000 1.126 348 W HN -0.261 nan 8.180 nan 0.000 0.535 349 D N -1.337 119.308 120.400 0.409 0.000 2.144 349 D HA -0.237 4.403 4.640 0.000 0.000 0.200 349 D C 1.536 177.988 176.300 0.253 0.000 0.978 349 D CA 1.279 55.433 54.000 0.256 0.000 0.833 349 D CB -0.797 40.108 40.800 0.174 0.000 0.961 349 D HN 0.240 nan 8.370 nan 0.000 0.470 350 Y N 0.790 121.242 120.300 0.253 0.000 2.163 350 Y HA -0.226 4.324 4.550 0.000 0.000 0.288 350 Y C 2.285 178.332 175.900 0.245 0.000 1.136 350 Y CA 1.302 59.591 58.100 0.315 0.000 1.147 350 Y CB -0.353 38.401 38.460 0.491 0.000 0.987 350 Y HN -0.033 nan 8.280 nan 0.000 0.509 351 C N 0.355 119.892 119.300 0.395 0.000 2.429 351 C HA -0.185 4.275 4.460 0.000 0.000 0.277 351 C C 2.745 177.655 174.990 -0.134 0.000 1.262 351 C CA 1.392 60.485 59.018 0.125 0.000 1.733 351 C CB -1.417 26.363 27.740 0.068 0.000 2.010 351 C HN 0.751 nan 8.230 nan 0.000 0.483 352 I N 0.399 120.965 120.570 -0.005 0.000 2.617 352 I HA -0.125 4.045 4.170 0.000 0.000 0.256 352 I C 2.487 178.528 176.117 -0.127 0.000 1.167 352 I CA 1.290 62.550 61.300 -0.068 0.000 1.469 352 I CB -0.397 37.640 38.000 0.060 0.000 1.098 352 I HN 0.305 nan 8.210 nan 0.000 0.436 353 K N -0.086 120.186 120.400 -0.212 0.000 2.116 353 K HA -0.144 4.176 4.320 0.000 0.000 0.203 353 K C 1.310 177.569 176.600 -0.567 0.000 1.052 353 K CA 1.623 57.644 56.287 -0.444 0.000 0.952 353 K CB 0.028 32.124 32.500 -0.672 0.000 0.729 353 K HN 0.414 nan 8.250 nan 0.000 0.446 354 Y N -0.647 119.511 120.300 -0.236 0.000 2.512 354 Y HA 0.253 4.803 4.550 0.000 0.000 0.268 354 Y C 0.678 176.538 175.900 -0.065 0.000 1.102 354 Y CA -0.810 57.158 58.100 -0.219 0.000 1.261 354 Y CB 0.711 38.911 38.460 -0.433 0.000 1.250 354 Y HN -0.158 nan 8.280 nan 0.000 0.506 358 Y N 1.187 121.421 120.300 -0.109 0.000 2.457 358 Y HA 0.005 4.555 4.550 0.000 0.000 0.292 358 Y C 2.135 178.010 175.900 -0.042 0.000 1.125 358 Y CA 0.586 58.647 58.100 -0.066 0.000 1.254 358 Y CB 0.477 38.916 38.460 -0.035 0.000 1.012 358 Y HN 0.359 nan 8.280 nan 0.000 0.555 359 E N 0.497 120.765 120.200 0.113 0.000 2.072 359 E HA -0.122 4.228 4.350 0.000 0.000 0.190 359 E C 1.353 177.981 176.600 0.047 0.000 0.982 359 E CA 1.416 57.868 56.400 0.087 0.000 0.803 359 E CB -0.015 29.751 29.700 0.111 0.000 0.755 359 E HN 0.321 nan 8.360 nan 0.000 0.453 360 N N -0.770 117.910 118.700 -0.034 0.000 2.250 360 N HA 0.199 4.939 4.740 0.000 0.000 0.190 360 N C -0.032 175.477 175.510 -0.001 0.000 1.116 360 N CA 0.812 53.846 53.050 -0.026 0.000 0.881 360 N CB 1.540 39.970 38.487 -0.094 0.000 1.006 360 N HN 0.181 nan 8.380 nan 0.000 0.491 361 G N 0.800 109.538 108.800 -0.104 0.000 2.587 361 G HA2 0.019 3.979 3.960 0.000 0.000 0.686 361 G HA3 0.019 3.979 3.960 0.000 0.000 0.686 361 G C -0.154 174.412 174.900 -0.557 0.000 1.236 361 G CA -0.218 44.806 45.100 -0.127 0.000 0.820 361 G HN 0.272 nan 8.290 nan 0.000 0.645 362 S N -1.341 113.985 115.700 -0.624 0.000 3.118 362 S HA -0.156 4.314 4.470 0.000 0.000 0.631 362 S C 0.117 174.603 174.600 -0.189 0.000 2.944 362 S CA 2.085 59.898 58.200 -0.645 0.000 3.398 362 S CB -0.951 61.272 63.200 -1.628 0.000 0.312 362 S HN 1.990 nan 8.310 nan 0.000 1.625 363 W N -0.034 120.958 121.300 -0.514 0.000 2.781 363 W HA 0.647 5.307 4.660 0.000 0.000 0.345 363 W C -0.572 175.791 176.519 -0.260 0.000 1.085 363 W CA -1.225 55.924 57.345 -0.326 0.000 1.198 363 W CB -0.064 29.324 29.460 -0.121 0.000 1.423 363 W HN 0.669 nan 8.180 nan 0.000 0.532 364 W N 1.426 122.823 121.300 0.163 0.000 2.158 364 W HA 0.169 4.829 4.660 0.000 0.000 0.339 364 W C 1.617 178.231 176.519 0.158 0.000 1.294 364 W CA 0.005 57.421 57.345 0.119 0.000 1.231 364 W CB 0.561 30.071 29.460 0.083 0.000 1.143 364 W HN 0.406 nan 8.180 nan 0.000 0.571 365 Q N 0.557 120.599 119.800 0.403 0.000 2.408 365 Q HA 0.038 4.378 4.340 0.000 0.000 0.205 365 Q C -0.076 176.063 176.000 0.231 0.000 0.919 365 Q CA 0.740 56.712 55.803 0.282 0.000 0.932 365 Q CB 0.499 29.379 28.738 0.238 0.000 1.058 365 Q HN 0.577 nan 8.270 nan 0.000 0.517 366 E N -0.549 119.782 120.200 0.219 0.000 2.380 366 E HA 0.397 4.747 4.350 0.000 0.000 0.281 366 E C -1.847 174.781 176.600 0.046 0.000 0.999 366 E CA -0.446 56.022 56.400 0.112 0.000 0.800 366 E CB 1.212 30.955 29.700 0.072 0.000 1.228 366 E HN 0.121 nan 8.360 nan 0.000 0.436 367 L N 2.163 123.389 121.223 0.004 0.000 2.371 367 L HA 0.481 4.821 4.340 0.000 0.000 0.262 367 L C -0.414 176.410 176.870 -0.075 0.000 1.006 367 L CA -1.199 53.602 54.840 -0.065 0.000 0.818 367 L CB 1.759 43.772 42.059 -0.076 0.000 1.354 367 L HN 0.655 nan 8.230 nan 0.000 0.415 368 D N 0.774 121.113 120.400 -0.102 0.000 2.393 368 D HA 0.199 4.839 4.640 0.000 0.000 0.246 368 D C 1.029 177.265 176.300 -0.107 0.000 1.275 368 D CA -0.103 53.842 54.000 -0.093 0.000 0.979 368 D CB 0.717 41.463 40.800 -0.091 0.000 1.101 368 D HN 0.580 nan 8.370 nan 0.000 0.505 369 A N -0.488 122.272 122.820 -0.099 0.000 2.234 369 A HA -0.129 4.191 4.320 0.000 0.000 0.216 369 A C 0.961 178.461 177.584 -0.140 0.000 1.167 369 A CA 1.144 53.113 52.037 -0.113 0.000 0.698 369 A CB -0.500 18.442 19.000 -0.096 0.000 0.779 369 A HN 0.536 nan 8.150 nan 0.000 0.475 370 D N -0.120 120.193 120.400 -0.145 0.000 2.424 370 D HA 0.063 4.703 4.640 0.000 0.000 0.220 370 D C -0.260 175.887 176.300 -0.255 0.000 1.150 370 D CA -0.158 53.741 54.000 -0.167 0.000 0.831 370 D CB -0.060 40.668 40.800 -0.121 0.000 0.981 370 D HN 0.330 nan 8.370 nan 0.000 0.500 371 N N 1.339 119.866 118.700 -0.289 0.000 2.747 371 N HA -0.168 4.572 4.740 0.000 0.000 0.249 371 N C -0.405 174.894 175.510 -0.351 0.000 1.107 371 N CA 0.861 53.642 53.050 -0.448 0.000 0.707 371 N CB -1.028 36.841 38.487 -1.030 0.000 1.054 371 N HN 0.439 nan 8.380 nan 0.000 0.555 372 K N 0.323 120.594 120.400 -0.214 0.000 2.138 372 K HA 0.489 4.809 4.320 0.000 0.000 0.263 372 K C 0.360 176.834 176.600 -0.211 0.000 0.965 372 K CA -0.805 55.380 56.287 -0.170 0.000 0.868 372 K CB 1.975 34.396 32.500 -0.131 0.000 1.083 372 K HN -0.180 nan 8.250 nan 0.000 0.443 373 V N 3.136 122.865 119.914 -0.309 0.000 2.540 373 V HA -0.116 4.004 4.120 0.000 0.000 0.297 373 V C 1.726 177.619 176.094 -0.335 0.000 1.024 373 V CA 0.387 62.393 62.300 -0.490 0.000 1.105 373 V CB 0.408 31.628 31.823 -1.005 0.000 0.938 373 V HN 1.037 nan 8.190 nan 0.000 0.482 374 T N 2.462 116.873 114.554 -0.238 0.000 2.613 374 T HA -0.014 4.336 4.350 0.000 0.000 0.248 374 T C 0.858 175.486 174.700 -0.120 0.000 1.107 374 T CA 0.981 62.999 62.100 -0.136 0.000 1.238 374 T CB -0.288 68.539 68.868 -0.068 0.000 0.899 374 T HN 0.774 nan 8.240 nan 0.000 0.400 381 K N 1.882 122.424 120.400 0.238 0.000 2.861 381 K HA 0.123 4.443 4.320 0.000 0.000 0.210 381 K C 0.885 177.568 176.600 0.138 0.000 1.112 381 K CA -0.561 55.841 56.287 0.192 0.000 1.076 381 K CB 0.709 33.352 32.500 0.238 0.000 0.853 381 K HN 0.694 nan 8.250 nan 0.000 0.463 382 Q N 1.414 121.161 119.800 -0.090 0.000 2.394 382 Q HA 0.083 4.423 4.340 0.000 0.000 0.248 382 Q C -0.521 175.375 176.000 -0.174 0.000 0.992 382 Q CA 0.165 55.791 55.803 -0.295 0.000 0.888 382 Q CB 0.724 28.884 28.738 -0.964 0.000 1.257 382 Q HN 0.292 nan 8.270 nan 0.000 0.462 383 D N 0.239 120.540 120.400 -0.165 0.000 10.375 383 D HA -0.169 4.472 4.640 0.000 0.000 0.304 383 D C -0.281 176.009 176.300 -0.015 0.000 2.977 383 D CA 0.930 54.885 54.000 -0.075 0.000 2.717 383 D CB -0.512 40.314 40.800 0.043 0.000 1.143 383 D HN 0.757 nan 8.370 nan 0.000 0.875 384 I N 1.026 121.575 120.570 -0.035 0.000 4.779 384 I HA 0.169 4.339 4.170 0.000 0.000 0.339 384 I C 1.730 177.768 176.117 -0.131 0.000 1.293 384 I CA -0.598 60.643 61.300 -0.098 0.000 1.324 384 I CB -0.465 37.499 38.000 -0.060 0.000 1.424 384 I HN 0.525 nan 8.210 nan 0.000 0.489 385 Y N 3.084 123.254 120.300 -0.217 0.000 2.102 385 Y HA -0.329 4.222 4.550 0.000 0.000 0.280 385 Y C 2.629 178.286 175.900 -0.404 0.000 1.178 385 Y CA 2.291 60.235 58.100 -0.259 0.000 1.146 385 Y CB -0.685 37.602 38.460 -0.288 0.000 0.968 385 Y HN 0.184 nan 8.280 nan 0.000 0.504 386 H N 0.372 119.042 119.070 -0.667 0.000 2.353 386 H HA -0.157 4.399 4.556 0.000 0.000 0.300 386 H C 2.431 177.387 175.328 -0.619 0.000 1.090 386 H CA 2.014 57.594 56.048 -0.780 0.000 1.327 386 H CB -0.470 29.163 29.762 -0.214 0.000 1.383 386 H HN 0.426 nan 8.280 nan 0.000 0.508 387 L N 0.623 121.633 121.223 -0.356 0.000 2.129 387 L HA -0.222 4.118 4.340 0.000 0.000 0.212 387 L C 2.587 179.299 176.870 -0.263 0.000 1.087 387 L CA 0.742 55.343 54.840 -0.398 0.000 0.757 387 L CB -0.480 41.255 42.059 -0.540 0.000 0.896 387 L HN 0.212 nan 8.230 nan 0.000 0.434 388 L N -1.162 119.876 121.223 -0.308 0.000 2.265 388 L HA -0.235 4.105 4.340 0.000 0.000 0.215 388 L C 2.234 179.114 176.870 0.017 0.000 1.117 388 L CA 1.159 55.906 54.840 -0.155 0.000 0.782 388 L CB -0.841 41.143 42.059 -0.125 0.000 0.914 388 L HN 0.426 nan 8.230 nan 0.000 0.441 389 H N -1.117 117.933 119.070 -0.034 0.000 2.524 389 H HA -0.101 4.455 4.556 0.000 0.000 0.282 389 H C 2.121 177.534 175.328 0.141 0.000 1.016 389 H CA 0.999 57.077 56.048 0.050 0.000 1.270 389 H CB 0.170 29.947 29.762 0.025 0.000 1.394 389 H HN 0.602 nan 8.280 nan 0.000 0.568 390 C N -1.528 117.921 119.300 0.248 0.000 3.392 390 C HA 0.362 4.822 4.460 0.000 0.000 0.301 390 C C 1.679 176.985 174.990 0.527 0.000 1.354 390 C CA -0.605 58.638 59.018 0.374 0.000 1.732 390 C CB -0.580 27.277 27.740 0.195 0.000 2.269 390 C HN 0.381 nan 8.230 nan 0.000 0.673 391 L N 0.504 121.919 121.223 0.321 0.000 2.500 391 L HA 0.221 4.561 4.340 0.000 0.000 0.219 391 L C 2.296 179.250 176.870 0.140 0.000 1.057 391 L CA 0.639 55.641 54.840 0.271 0.000 0.854 391 L CB 0.160 42.282 42.059 0.105 0.000 1.078 391 L HN 0.195 nan 8.230 nan 0.000 0.480 392 V N -1.045 118.930 119.914 0.102 0.000 3.048 392 V HA 0.018 4.138 4.120 0.000 0.000 0.241 392 V C 2.275 178.409 176.094 0.067 0.000 1.129 392 V CA 0.112 62.455 62.300 0.072 0.000 1.128 392 V CB 0.441 32.304 31.823 0.068 0.000 0.849 392 V HN 0.112 nan 8.190 nan 0.000 0.475 393 I N 1.162 121.794 120.570 0.104 0.000 2.151 393 I HA -0.161 4.009 4.170 0.000 0.000 0.243 393 I C -0.185 175.788 176.117 -0.239 0.000 1.080 393 I CA 2.057 63.407 61.300 0.083 0.000 1.339 393 I CB -2.357 35.763 38.000 0.201 0.000 1.039 393 I HN 0.329 nan 8.210 nan 0.000 0.409 394 P HA -0.093 nan 4.420 nan 0.000 0.231 394 P C 1.101 178.057 177.300 -0.574 0.000 1.158 394 P CA 1.224 63.651 63.100 -1.121 0.000 0.763 394 P CB -0.091 31.483 31.700 -0.209 0.000 0.805 395 R N -1.474 118.917 120.500 -0.180 0.000 2.393 395 R HA 0.315 4.655 4.340 0.000 0.000 0.244 395 R C 0.189 176.521 176.300 0.053 0.000 0.920 395 R CA 0.021 56.118 56.100 -0.004 0.000 1.076 395 R CB 0.121 30.443 30.300 0.037 0.000 1.119 395 R HN 0.222 nan 8.270 nan 0.000 0.524 396 L N 0.541 121.806 121.223 0.070 0.000 2.376 396 L HA 0.532 4.872 4.340 0.000 0.000 0.258 396 L C -2.359 174.658 176.870 0.244 0.000 1.013 396 L CA -2.548 52.380 54.840 0.146 0.000 0.822 396 L CB 2.349 44.485 42.059 0.127 0.000 1.388 396 L HN -0.172 nan 8.230 nan 0.000 0.413 397 P HA 0.148 nan 4.420 nan 0.000 0.274 397 P C 0.318 177.733 177.300 0.191 0.000 1.260 397 P CA -0.315 62.878 63.100 0.155 0.000 0.793 397 P CB 0.994 32.751 31.700 0.094 0.000 1.048 398 L N -1.078 120.229 121.223 0.140 0.000 2.492 398 L HA 0.201 4.541 4.340 0.000 0.000 0.223 398 L C 1.131 178.171 176.870 0.283 0.000 1.132 398 L CA 0.531 55.511 54.840 0.233 0.000 0.850 398 L CB -0.307 41.763 42.059 0.018 0.000 0.966 398 L HN 0.387 nan 8.230 nan 0.000 0.454 399 A N 0.268 123.181 122.820 0.155 0.000 2.427 399 A HA 0.681 5.001 4.320 0.000 0.000 0.298 399 A C -2.493 175.145 177.584 0.091 0.000 1.036 399 A CA -1.028 51.084 52.037 0.125 0.000 0.701 399 A CB 1.092 20.154 19.000 0.104 0.000 1.250 399 A HN -0.182 nan 8.150 nan 0.000 0.412 400 P HA 0.367 nan 4.420 nan 0.000 0.277 400 P C 0.731 178.068 177.300 0.062 0.000 1.276 400 P CA 0.069 63.220 63.100 0.086 0.000 0.788 400 P CB 0.436 32.172 31.700 0.061 0.000 1.114 401 G N -0.519 108.295 108.800 0.023 0.000 2.750 401 G HA2 0.049 4.009 3.960 0.000 0.000 0.250 401 G HA3 0.049 4.009 3.960 0.000 0.000 0.250 401 G C 0.930 175.826 174.900 -0.007 0.000 1.230 401 G CA -0.374 44.689 45.100 -0.061 0.000 0.883 401 G HN 0.558 nan 8.290 nan 0.000 0.573 402 L N 1.531 122.747 121.223 -0.012 0.000 1.978 402 L HA -0.266 4.074 4.340 0.000 0.000 0.235 402 L C 3.041 179.956 176.870 0.074 0.000 1.094 402 L CA 3.454 58.340 54.840 0.077 0.000 0.814 402 L CB -1.116 41.042 42.059 0.166 0.000 0.911 402 L HN 0.652 nan 8.230 nan 0.000 0.442 403 A N -0.636 122.236 122.820 0.088 0.000 1.883 403 A HA -0.136 4.184 4.320 0.000 0.000 0.217 403 A C 0.208 177.809 177.584 0.029 0.000 1.186 403 A CA 2.125 54.186 52.037 0.039 0.000 0.624 403 A CB -2.159 16.872 19.000 0.052 0.000 0.822 403 A HN 0.544 nan 8.150 nan 0.000 0.444 404 P HA -0.122 nan 4.420 nan 0.000 0.215 404 P C 1.819 179.132 177.300 0.023 0.000 1.157 404 P CA 1.969 65.076 63.100 0.012 0.000 0.868 404 P CB -0.143 31.557 31.700 0.000 0.000 0.788 405 A N -0.545 122.298 122.820 0.037 0.000 1.883 405 A HA -0.189 4.131 4.320 0.000 0.000 0.217 405 A C 2.339 179.949 177.584 0.044 0.000 1.186 405 A CA 2.151 54.217 52.037 0.049 0.000 0.624 405 A CB -1.802 17.239 19.000 0.069 0.000 0.822 405 A HN 0.032 nan 8.150 nan 0.000 0.444 406 V N -0.210 119.730 119.914 0.043 0.000 2.343 406 V HA -0.226 3.894 4.120 0.000 0.000 0.247 406 V C 2.996 179.105 176.094 0.025 0.000 1.051 406 V CA 1.900 64.223 62.300 0.038 0.000 1.036 406 V CB -1.248 30.598 31.823 0.038 0.000 0.654 406 V HN 0.616 nan 8.190 nan 0.000 0.451 407 A N -0.097 122.734 122.820 0.018 0.000 2.067 407 A HA 0.044 4.365 4.320 0.000 0.000 0.219 407 A C 2.220 179.810 177.584 0.010 0.000 1.158 407 A CA 1.571 53.614 52.037 0.009 0.000 0.661 407 A CB -0.493 18.511 19.000 0.005 0.000 0.801 407 A HN 0.579 nan 8.150 nan 0.000 0.452 408 A N -1.542 121.289 122.820 0.017 0.000 2.238 408 A HA 0.409 4.729 4.320 0.000 0.000 0.208 408 A C 1.704 179.302 177.584 0.024 0.000 1.177 408 A CA 1.099 53.148 52.037 0.020 0.000 0.804 408 A CB -0.948 18.067 19.000 0.026 0.000 0.823 408 A HN 1.842 nan 8.150 nan 0.000 0.482 409 G N -0.832 107.983 108.800 0.025 0.000 2.160 409 G HA2 -0.225 3.735 3.960 0.000 0.000 0.244 409 G HA3 -0.225 3.735 3.960 0.000 0.000 0.244 409 G C 0.445 175.367 174.900 0.036 0.000 1.022 409 G CA 0.407 45.523 45.100 0.027 0.000 0.741 409 G HN 0.546 nan 8.290 nan 0.000 0.508 410 L N -0.723 120.526 121.223 0.043 0.000 2.611 410 L HA 0.361 4.701 4.340 0.000 0.000 0.229 410 L C 1.354 178.261 176.870 0.061 0.000 1.137 410 L CA -0.629 54.243 54.840 0.053 0.000 0.901 410 L CB 0.052 42.146 42.059 0.059 0.000 1.098 410 L HN 0.269 nan 8.230 nan 0.000 0.456 411 L N 1.522 122.778 121.223 0.056 0.000 2.584 411 L HA -0.021 4.319 4.340 0.000 0.000 0.272 411 L C 0.535 177.441 176.870 0.061 0.000 1.195 411 L CA 0.969 55.844 54.840 0.059 0.000 0.920 411 L CB -0.343 41.748 42.059 0.052 0.000 1.173 411 L HN 0.221 nan 8.230 nan 0.000 0.489 412 D N 2.561 123.003 120.400 0.070 0.000 3.076 412 D HA -0.327 4.313 4.640 0.000 0.000 0.218 412 D C 1.452 177.800 176.300 0.080 0.000 1.156 412 D CA 1.320 55.367 54.000 0.078 0.000 0.921 412 D CB -1.188 39.651 40.800 0.066 0.000 1.113 412 D HN 0.703 nan 8.370 nan 0.000 0.418 413 I N 0.346 120.963 120.570 0.078 0.000 2.264 413 I HA -0.273 3.897 4.170 0.000 0.000 0.248 413 I C 1.546 177.711 176.117 0.080 0.000 1.111 413 I CA 1.434 62.777 61.300 0.072 0.000 1.382 413 I CB 0.106 38.146 38.000 0.066 0.000 1.060 413 I HN -0.000 nan 8.210 nan 0.000 0.418 414 N N 1.139 119.900 118.700 0.101 0.000 2.398 414 N HA 0.150 4.890 4.740 0.000 0.000 0.188 414 N C 0.315 175.898 175.510 0.123 0.000 1.122 414 N CA 0.567 53.683 53.050 0.110 0.000 0.866 414 N CB 0.089 38.655 38.487 0.132 0.000 0.970 414 N HN 0.338 nan 8.380 nan 0.000 0.462 415 A N 0.000 122.892 122.820 0.119 0.000 2.254 415 A HA 0.000 4.320 4.320 0.000 0.000 0.244 415 A CA 0.000 52.110 52.037 0.122 0.000 0.836 415 A CB 0.000 19.076 19.000 0.127 0.000 0.831 415 A HN 0.000 nan 8.150 nan 0.000 0.486