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 2pi8_1_D DATA FIRST_RESID 3 DATA SEQUENCE SKPTDRGQQY KDGKFTQPFS LVNQPDAVGA PINAGDFAEQ INHIRNSSPR DATA SEQUENCE LYGNQSNVYN AVQEWLRAGG DTRNXRQFGI DAWQXEGADN YGNVQFTGYY DATA SEQUENCE TPVIQARHTR QGEFQYPIYR XPPKRGRLSS RAEIYAGALS DKYILAYSNS DATA SEQUENCE LXDNFIXDVQ GSGYIDFGDG SPLNFFSYAG KNGHAYRSIG KVLIDRGEVK DATA SEQUENCE KEDXSXQAIR HWGETHSEAE VRELLEQNPS FVFFKPQSFA PVKGASAVPL DATA SEQUENCE VGRASVASDR SIIPPGTTLI AEVPLLDNNG KFNGQYELRL XVALDVGGAI DATA SEQUENCE KGQHFAIYQG IGPEAGHRAG WYNHYGRVWV LKTAP 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 S HA 0.000 nan 4.470 nan 0.000 0.327 3 S C 0.000 174.469 174.600 -0.219 0.000 1.055 3 S CA 0.000 58.084 58.200 -0.193 0.000 1.107 3 S CB 0.000 63.136 63.200 -0.106 0.000 0.593 4 K N 2.598 122.855 120.400 -0.238 0.000 2.263 4 K HA 0.475 4.795 4.320 -0.000 0.000 0.282 4 K C -2.596 173.941 176.600 -0.105 0.000 1.089 4 K CA -1.794 54.364 56.287 -0.214 0.000 0.907 4 K CB 0.250 32.599 32.500 -0.252 0.000 1.148 4 K HN 0.433 nan 8.250 nan 0.000 0.470 5 P HA -0.040 nan 4.420 nan 0.000 0.265 5 P C -0.168 177.129 177.300 -0.005 0.000 1.222 5 P CA -0.123 62.957 63.100 -0.033 0.000 0.767 5 P CB 0.526 32.202 31.700 -0.040 0.000 0.801 6 T N -1.117 113.474 114.554 0.061 0.000 3.565 6 T HA -0.043 4.307 4.350 -0.000 0.000 0.248 6 T C 1.011 175.804 174.700 0.155 0.000 1.033 6 T CA -0.192 61.985 62.100 0.128 0.000 0.952 6 T CB -0.842 68.191 68.868 0.274 0.000 1.072 6 T HN 0.448 nan 8.240 nan 0.000 0.609 7 D N 1.398 121.841 120.400 0.071 0.000 2.269 7 D HA -0.141 4.498 4.640 -0.000 0.000 0.208 7 D C 1.453 177.766 176.300 0.022 0.000 0.963 7 D CA 0.450 54.495 54.000 0.076 0.000 0.864 7 D CB 0.009 40.827 40.800 0.031 0.000 0.936 7 D HN 0.428 nan 8.370 nan 0.000 0.505 8 R N -0.211 120.236 120.500 -0.089 0.000 2.659 8 R HA 0.333 4.673 4.340 -0.000 0.000 0.418 8 R C 0.110 176.231 176.300 -0.298 0.000 1.076 8 R CA 0.184 56.134 56.100 -0.250 0.000 1.093 8 R CB 1.297 31.480 30.300 -0.195 0.000 1.400 8 R HN 0.169 nan 8.270 nan 0.000 0.583 9 G N 2.075 110.436 108.800 -0.730 0.000 2.587 9 G HA2 -0.262 3.698 3.960 -0.000 0.000 0.274 9 G HA3 -0.262 3.698 3.960 -0.000 0.000 0.274 9 G C -0.602 174.262 174.900 -0.061 0.000 1.046 9 G CA -0.373 44.112 45.100 -1.024 0.000 1.308 9 G HN 0.279 nan 8.290 nan 0.000 0.529 10 Q N 0.401 120.246 119.800 0.076 0.000 2.558 10 Q HA 0.441 4.781 4.340 -0.000 0.000 0.252 10 Q C 0.264 176.396 176.000 0.219 0.000 1.015 10 Q CA -0.353 55.531 55.803 0.135 0.000 0.720 10 Q CB 1.465 30.177 28.738 -0.043 0.000 1.215 10 Q HN 0.730 nan 8.270 nan 0.000 0.500 11 Q N 0.884 120.869 119.800 0.309 0.000 2.318 11 Q HA 0.291 4.630 4.340 -0.000 0.000 0.222 11 Q C -0.941 175.230 176.000 0.284 0.000 1.003 11 Q CA -0.272 55.689 55.803 0.264 0.000 0.936 11 Q CB 0.737 29.530 28.738 0.091 0.000 1.204 11 Q HN 0.785 nan 8.270 nan 0.000 0.524 12 Y N 0.558 120.911 120.300 0.087 0.000 2.919 12 Y HA 0.283 4.833 4.550 -0.000 0.000 0.245 12 Y C -1.024 174.926 175.900 0.084 0.000 0.959 12 Y CA -0.338 57.812 58.100 0.083 0.000 1.118 12 Y CB 0.701 39.196 38.460 0.058 0.000 1.224 12 Y HN 0.485 nan 8.280 nan 0.000 0.658 13 K N 1.995 122.412 120.400 0.029 0.000 2.559 13 K HA 0.197 4.517 4.320 -0.000 0.000 0.236 13 K C -0.527 176.079 176.600 0.011 0.000 1.185 13 K CA 0.312 56.591 56.287 -0.014 0.000 1.157 13 K CB 0.175 32.700 32.500 0.042 0.000 1.782 13 K HN 0.607 nan 8.250 nan 0.000 0.419 14 D N -1.830 118.531 120.400 -0.065 0.000 1.979 14 D HA 0.101 4.740 4.640 -0.000 0.000 0.399 14 D C 0.946 177.247 176.300 0.003 0.000 1.016 14 D CA 0.125 54.190 54.000 0.110 0.000 0.928 14 D CB 0.574 41.567 40.800 0.322 0.000 1.739 14 D HN 0.296 nan 8.370 nan 0.000 0.537 15 G N 0.015 108.598 108.800 -0.362 0.000 2.013 15 G HA2 0.169 4.128 3.960 -0.000 0.000 0.076 15 G HA3 0.169 4.128 3.960 -0.000 0.000 0.076 15 G C -1.501 172.995 174.900 -0.674 0.000 1.053 15 G CA -0.263 44.510 45.100 -0.546 0.000 1.230 15 G HN 0.270 nan 8.290 nan 0.000 0.431 16 K N 0.532 120.384 120.400 -0.913 0.000 2.762 16 K HA 0.534 4.854 4.320 -0.000 0.000 0.272 16 K C -2.018 174.165 176.600 -0.694 0.000 1.093 16 K CA -0.411 55.573 56.287 -0.505 0.000 1.048 16 K CB 0.277 32.640 32.500 -0.228 0.000 1.304 16 K HN 0.311 nan 8.250 nan 0.000 0.511 17 F N 1.497 121.455 119.950 0.014 0.000 2.445 17 F HA 0.323 4.850 4.527 -0.001 0.000 0.348 17 F C 1.393 177.186 175.800 -0.011 0.000 1.125 17 F CA -0.665 57.339 58.000 0.006 0.000 0.983 17 F CB 2.118 41.135 39.000 0.028 0.000 1.198 17 F HN 0.223 nan 8.300 nan 0.000 0.436 18 T N 0.127 114.745 114.554 0.108 0.000 3.031 18 T HA -0.037 4.313 4.350 -0.000 0.000 0.254 18 T C 0.820 175.570 174.700 0.084 0.000 1.060 18 T CA 0.065 62.187 62.100 0.037 0.000 1.135 18 T CB -0.114 68.730 68.868 -0.041 0.000 0.896 18 T HN 0.623 nan 8.240 nan 0.000 0.472 19 Q N 1.755 121.630 119.800 0.125 0.000 2.386 19 Q HA 0.082 4.422 4.340 -0.000 0.000 0.282 19 Q C -2.173 173.929 176.000 0.170 0.000 1.050 19 Q CA -1.230 54.652 55.803 0.132 0.000 0.918 19 Q CB 0.173 29.004 28.738 0.155 0.000 1.266 19 Q HN 0.021 nan 8.270 nan 0.000 0.423 20 P HA -0.162 nan 4.420 nan 0.000 0.214 20 P C -0.491 177.111 177.300 0.502 0.000 1.169 20 P CA 1.343 64.569 63.100 0.211 0.000 0.908 20 P CB 0.138 31.863 31.700 0.042 0.000 0.791 21 F N -0.618 119.417 119.950 0.142 0.000 2.307 21 F HA 0.261 4.788 4.527 -0.000 0.000 0.369 21 F C 0.239 176.258 175.800 0.366 0.000 1.076 21 F CA -1.387 56.780 58.000 0.280 0.000 1.149 21 F CB -0.248 38.901 39.000 0.249 0.000 1.410 21 F HN -0.302 nan 8.300 nan 0.000 0.481 22 S N 4.057 119.930 115.700 0.287 0.000 2.494 22 S HA 0.142 4.612 4.470 -0.000 0.000 0.312 22 S C 0.017 174.513 174.600 -0.174 0.000 1.121 22 S CA -0.416 57.805 58.200 0.035 0.000 1.068 22 S CB 0.035 63.170 63.200 -0.109 0.000 1.141 22 S HN 0.428 nan 8.310 nan 0.000 0.527 23 L N 7.309 128.352 121.223 -0.299 0.000 2.536 23 L HA 0.211 4.551 4.340 -0.000 0.000 0.282 23 L C 0.084 176.650 176.870 -0.507 0.000 1.147 23 L CA 0.035 54.438 54.840 -0.729 0.000 0.936 23 L CB -0.476 40.858 42.059 -1.209 0.000 1.279 23 L HN 0.452 nan 8.230 nan 0.000 0.461 24 V N 2.112 121.762 119.914 -0.440 0.000 2.863 24 V HA 0.434 4.554 4.120 -0.000 0.000 0.307 24 V C 1.248 177.171 176.094 -0.286 0.000 1.061 24 V CA -0.231 61.853 62.300 -0.360 0.000 1.024 24 V CB 1.139 32.780 31.823 -0.304 0.000 1.049 24 V HN 0.768 nan 8.190 nan 0.000 0.471 25 N N 1.581 120.160 118.700 -0.203 0.000 2.028 25 N HA -0.093 4.647 4.740 -0.000 0.000 0.194 25 N C 0.505 175.894 175.510 -0.201 0.000 1.050 25 N CA 1.830 54.775 53.050 -0.175 0.000 0.848 25 N CB 0.049 38.470 38.487 -0.111 0.000 1.038 25 N HN 0.896 nan 8.380 nan 0.000 0.423 26 Q N -0.462 119.221 119.800 -0.194 0.000 2.281 26 Q HA 0.337 4.677 4.340 -0.000 0.000 0.263 26 Q C -2.626 173.202 176.000 -0.286 0.000 0.989 26 Q CA -1.694 53.960 55.803 -0.248 0.000 0.852 26 Q CB 2.730 31.360 28.738 -0.180 0.000 1.337 26 Q HN 0.272 nan 8.270 nan 0.000 0.418 27 P HA -0.097 nan 4.420 nan 0.000 0.270 27 P C -0.726 176.324 177.300 -0.417 0.000 1.221 27 P CA 0.061 62.703 63.100 -0.764 0.000 0.788 27 P CB 0.672 31.281 31.700 -1.819 0.000 0.904 28 D N 0.219 120.470 120.400 -0.249 0.000 2.339 28 D HA 0.500 5.140 4.640 -0.000 0.000 0.241 28 D C -0.890 175.355 176.300 -0.091 0.000 1.183 28 D CA -0.046 53.909 54.000 -0.074 0.000 0.859 28 D CB -0.195 40.648 40.800 0.073 0.000 1.067 28 D HN 0.559 nan 8.370 nan 0.000 0.484 29 A N 2.520 125.292 122.820 -0.080 0.000 2.590 29 A HA 0.495 4.815 4.320 -0.000 0.000 0.294 29 A C -1.687 175.884 177.584 -0.022 0.000 1.046 29 A CA -0.792 51.220 52.037 -0.042 0.000 0.684 29 A CB 1.073 20.031 19.000 -0.070 0.000 1.279 29 A HN 0.278 nan 8.150 nan 0.000 0.415 30 V N 1.687 121.600 119.914 -0.001 0.000 2.417 30 V HA 0.796 4.916 4.120 -0.000 0.000 0.291 30 V C 0.920 177.008 176.094 -0.010 0.000 1.024 30 V CA 0.763 63.061 62.300 -0.003 0.000 0.861 30 V CB 0.558 32.385 31.823 0.008 0.000 0.985 30 V HN 2.683 nan 8.190 nan 0.000 0.436 31 G N 3.919 112.704 108.800 -0.024 0.000 2.760 31 G HA2 0.284 4.244 3.960 -0.000 0.000 0.246 31 G HA3 0.284 4.244 3.960 -0.000 0.000 0.246 31 G C -0.139 174.715 174.900 -0.077 0.000 1.359 31 G CA -0.174 44.898 45.100 -0.046 0.000 0.861 31 G HN 1.563 nan 8.290 nan 0.000 0.541 32 A N 0.364 123.111 122.820 -0.122 0.000 2.286 32 A HA 0.867 5.186 4.320 -0.000 0.000 0.286 32 A C -1.683 175.805 177.584 -0.160 0.000 1.097 32 A CA -0.700 51.212 52.037 -0.208 0.000 0.821 32 A CB 0.219 19.062 19.000 -0.262 0.000 1.076 32 A HN 0.735 nan 8.150 nan 0.000 0.490 33 P HA 0.095 nan 4.420 nan 0.000 0.269 33 P C 0.733 177.976 177.300 -0.095 0.000 1.209 33 P CA -0.237 62.790 63.100 -0.121 0.000 0.776 33 P CB 0.440 32.047 31.700 -0.155 0.000 0.876 34 I N 2.175 122.716 120.570 -0.048 0.000 2.439 34 I HA -0.120 4.050 4.170 -0.000 0.000 0.251 34 I C 0.662 176.763 176.117 -0.027 0.000 1.139 34 I CA 1.222 62.502 61.300 -0.033 0.000 1.438 34 I CB -0.417 37.576 38.000 -0.011 0.000 1.085 34 I HN 0.299 nan 8.210 nan 0.000 0.427 35 N N 0.589 119.279 118.700 -0.017 0.000 3.170 35 N HA 0.306 5.046 4.740 -0.000 0.000 0.305 35 N C 0.586 176.115 175.510 0.032 0.000 1.499 35 N CA 0.370 53.429 53.050 0.014 0.000 1.110 35 N CB 0.203 38.716 38.487 0.043 0.000 1.390 35 N HN 0.216 nan 8.380 nan 0.000 0.508 36 A N 0.850 123.663 122.820 -0.012 0.000 1.843 36 A HA 0.180 4.500 4.320 -0.000 0.000 0.213 36 A C 2.007 179.630 177.584 0.064 0.000 1.202 36 A CA 1.346 53.377 52.037 -0.009 0.000 0.607 36 A CB -1.134 17.807 19.000 -0.097 0.000 0.847 36 A HN 0.485 nan 8.150 nan 0.000 0.445 37 G N -0.228 108.584 108.800 0.021 0.000 2.443 37 G HA2 -0.138 3.821 3.960 -0.000 0.000 0.219 37 G HA3 -0.138 3.821 3.960 -0.000 0.000 0.219 37 G C 0.895 175.811 174.900 0.027 0.000 1.131 37 G CA 1.272 46.382 45.100 0.017 0.000 0.775 37 G HN 0.566 nan 8.290 nan 0.000 0.547 38 D N -0.415 120.014 120.400 0.049 0.000 2.224 38 D HA -0.037 4.603 4.640 -0.000 0.000 0.205 38 D C 1.741 178.089 176.300 0.080 0.000 0.965 38 D CA 0.225 54.255 54.000 0.050 0.000 0.852 38 D CB -0.154 40.678 40.800 0.054 0.000 0.947 38 D HN 0.296 nan 8.370 nan 0.000 0.494 39 F N 1.568 121.498 119.950 -0.033 0.000 2.234 39 F HA 0.029 4.556 4.527 -0.001 0.000 0.299 39 F C 2.145 177.907 175.800 -0.065 0.000 1.087 39 F CA 0.844 58.823 58.000 -0.036 0.000 1.340 39 F CB -0.220 38.771 39.000 -0.015 0.000 1.031 39 F HN -0.053 nan 8.300 nan 0.000 0.500 40 A N 0.022 122.798 122.820 -0.072 0.000 1.902 40 A HA -0.234 4.085 4.320 -0.000 0.000 0.217 40 A C 2.292 179.725 177.584 -0.252 0.000 1.181 40 A CA 1.783 53.716 52.037 -0.173 0.000 0.623 40 A CB -0.998 17.967 19.000 -0.058 0.000 0.818 40 A HN 0.552 nan 8.150 nan 0.000 0.443 41 E N -0.946 119.139 120.200 -0.193 0.000 2.077 41 E HA -0.252 4.097 4.350 -0.000 0.000 0.193 41 E C 2.213 178.647 176.600 -0.275 0.000 0.989 41 E CA 1.194 57.451 56.400 -0.239 0.000 0.800 41 E CB -0.175 29.450 29.700 -0.126 0.000 0.746 41 E HN 0.550 nan 8.360 nan 0.000 0.452 42 Q N 0.452 120.134 119.800 -0.197 0.000 2.061 42 Q HA -0.163 4.176 4.340 -0.000 0.000 0.204 42 Q C 2.225 178.046 176.000 -0.298 0.000 0.984 42 Q CA 1.091 56.798 55.803 -0.159 0.000 0.846 42 Q CB -0.133 28.492 28.738 -0.189 0.000 0.902 42 Q HN 0.390 nan 8.270 nan 0.000 0.421 43 I N 0.929 121.174 120.570 -0.540 0.000 2.252 43 I HA -0.230 3.940 4.170 -0.000 0.000 0.245 43 I C 2.128 178.019 176.117 -0.377 0.000 1.102 43 I CA 1.165 62.102 61.300 -0.604 0.000 1.385 43 I CB -1.474 36.053 38.000 -0.789 0.000 1.064 43 I HN 0.266 nan 8.210 nan 0.000 0.414 44 N N 0.537 119.017 118.700 -0.366 0.000 2.149 44 N HA -0.235 4.505 4.740 -0.000 0.000 0.188 44 N C 1.956 177.273 175.510 -0.322 0.000 1.019 44 N CA 1.420 54.255 53.050 -0.360 0.000 0.857 44 N CB -0.094 38.167 38.487 -0.377 0.000 0.997 44 N HN 0.326 nan 8.380 nan 0.000 0.426 45 H N -0.113 118.837 119.070 -0.200 0.000 2.423 45 H HA 0.036 4.591 4.556 -0.000 0.000 0.297 45 H C 1.962 177.205 175.328 -0.142 0.000 1.075 45 H CA 1.121 57.074 56.048 -0.158 0.000 1.342 45 H CB -0.153 29.523 29.762 -0.144 0.000 1.395 45 H HN 0.349 nan 8.280 nan 0.000 0.530 46 I N 0.395 120.946 120.570 -0.033 0.000 2.394 46 I HA -0.218 3.951 4.170 -0.000 0.000 0.251 46 I C 2.813 178.921 176.117 -0.015 0.000 1.136 46 I CA 0.801 62.106 61.300 0.008 0.000 1.425 46 I CB -0.168 37.864 38.000 0.054 0.000 1.079 46 I HN 0.113 nan 8.210 nan 0.000 0.425 47 R N 1.324 121.686 120.500 -0.230 0.000 2.066 47 R HA -0.141 4.199 4.340 -0.000 0.000 0.232 47 R C 1.838 178.024 176.300 -0.191 0.000 1.131 47 R CA 1.671 57.492 56.100 -0.465 0.000 0.955 47 R CB -0.058 29.747 30.300 -0.825 0.000 0.851 47 R HN 0.383 nan 8.270 nan 0.000 0.432 48 N N -0.420 118.203 118.700 -0.129 0.000 2.395 48 N HA -0.004 4.736 4.740 -0.000 0.000 0.175 48 N C 1.390 176.891 175.510 -0.015 0.000 1.029 48 N CA 0.877 53.892 53.050 -0.058 0.000 0.897 48 N CB 0.363 38.820 38.487 -0.049 0.000 0.991 48 N HN 0.122 nan 8.380 nan 0.000 0.441 49 S N -0.521 115.177 115.700 -0.003 0.000 2.486 49 S HA 0.084 4.554 4.470 -0.000 0.000 0.220 49 S C 0.805 175.415 174.600 0.017 0.000 1.011 49 S CA 0.028 58.230 58.200 0.003 0.000 0.921 49 S CB 0.437 63.631 63.200 -0.011 0.000 0.785 49 S HN 0.107 nan 8.310 nan 0.000 0.517 50 S N 1.633 117.354 115.700 0.035 0.000 2.386 50 S HA 0.274 4.744 4.470 -0.000 0.000 0.152 50 S C -2.342 172.318 174.600 0.099 0.000 1.511 50 S CA -1.172 57.064 58.200 0.060 0.000 1.246 50 S CB 0.855 64.095 63.200 0.067 0.000 1.338 50 S HN 0.052 nan 8.310 nan 0.000 0.409 51 P HA -0.120 nan 4.420 nan 0.000 0.221 51 P C 1.201 178.587 177.300 0.143 0.000 1.145 51 P CA 0.612 63.787 63.100 0.125 0.000 0.795 51 P CB 0.205 31.952 31.700 0.078 0.000 0.775 52 R N -0.723 119.837 120.500 0.100 0.000 2.140 52 R HA 0.030 4.369 4.340 -0.000 0.000 0.213 52 R C 2.275 178.621 176.300 0.077 0.000 1.059 52 R CA 0.289 56.433 56.100 0.074 0.000 1.000 52 R CB -0.537 29.791 30.300 0.048 0.000 0.910 52 R HN 0.078 nan 8.270 nan 0.000 0.455 53 L N 0.157 121.444 121.223 0.107 0.000 2.156 53 L HA -0.119 4.221 4.340 -0.000 0.000 0.208 53 L C 1.845 178.811 176.870 0.161 0.000 1.095 53 L CA 1.556 56.465 54.840 0.115 0.000 0.770 53 L CB -0.590 41.547 42.059 0.130 0.000 0.914 53 L HN 0.149 nan 8.230 nan 0.000 0.439 54 Y N 0.074 120.428 120.300 0.090 0.000 2.220 54 Y HA 0.009 4.559 4.550 -0.000 0.000 0.291 54 Y C 2.296 178.220 175.900 0.039 0.000 1.129 54 Y CA 1.513 59.689 58.100 0.127 0.000 1.161 54 Y CB -0.822 37.711 38.460 0.122 0.000 0.997 54 Y HN 0.160 nan 8.280 nan 0.000 0.522 55 G N -0.037 108.745 108.800 -0.030 0.000 2.450 55 G HA2 -0.318 3.642 3.960 -0.000 0.000 0.220 55 G HA3 -0.318 3.642 3.960 -0.000 0.000 0.220 55 G C 1.347 176.146 174.900 -0.168 0.000 1.130 55 G CA 1.173 46.195 45.100 -0.130 0.000 0.760 55 G HN 0.420 nan 8.290 nan 0.000 0.557 56 N N -0.060 118.565 118.700 -0.125 0.000 2.409 56 N HA 0.034 4.774 4.740 -0.000 0.000 0.179 56 N C 1.520 176.903 175.510 -0.211 0.000 1.032 56 N CA 0.641 53.616 53.050 -0.126 0.000 0.898 56 N CB 0.224 38.670 38.487 -0.068 0.000 0.971 56 N HN 0.189 nan 8.380 nan 0.000 0.441 57 Q N -0.750 118.845 119.800 -0.342 0.000 2.141 57 Q HA 0.345 4.685 4.340 -0.000 0.000 0.248 57 Q C 0.685 176.213 176.000 -0.787 0.000 0.834 57 Q CA -0.078 55.367 55.803 -0.598 0.000 1.096 57 Q CB 0.651 28.875 28.738 -0.857 0.000 1.189 57 Q HN 0.143 nan 8.270 nan 0.000 0.471 58 S N 2.576 117.927 115.700 -0.582 0.000 2.351 58 S HA -0.167 4.303 4.470 -0.000 0.000 0.220 58 S C 1.695 176.147 174.600 -0.247 0.000 1.035 58 S CA 1.874 59.734 58.200 -0.567 0.000 1.031 58 S CB -0.140 62.754 63.200 -0.510 0.000 0.928 58 S HN 0.628 nan 8.310 nan 0.000 0.433 59 N N 2.076 120.670 118.700 -0.176 0.000 2.205 59 N HA -0.095 4.645 4.740 -0.000 0.000 0.186 59 N C 1.494 177.001 175.510 -0.005 0.000 1.015 59 N CA 1.293 54.310 53.050 -0.055 0.000 0.862 59 N CB -1.028 37.428 38.487 -0.052 0.000 0.986 59 N HN 0.347 nan 8.380 nan 0.000 0.429 60 V N 0.147 120.003 119.914 -0.097 0.000 2.323 60 V HA -0.183 3.937 4.120 -0.000 0.000 0.244 60 V C 2.008 178.206 176.094 0.173 0.000 1.041 60 V CA 1.293 63.582 62.300 -0.019 0.000 1.025 60 V CB -0.842 30.896 31.823 -0.142 0.000 0.656 60 V HN 0.099 nan 8.190 nan 0.000 0.451 61 Y N 1.072 121.453 120.300 0.135 0.000 2.200 61 Y HA -0.087 4.463 4.550 -0.000 0.000 0.290 61 Y C 2.566 178.589 175.900 0.205 0.000 1.137 61 Y CA 0.676 58.899 58.100 0.205 0.000 1.163 61 Y CB -1.146 37.418 38.460 0.173 0.000 0.988 61 Y HN 0.315 nan 8.280 nan 0.000 0.518 62 N N 0.032 118.918 118.700 0.309 0.000 2.223 62 N HA -0.118 4.621 4.740 -0.000 0.000 0.185 62 N C 1.980 177.641 175.510 0.252 0.000 1.016 62 N CA 1.187 54.384 53.050 0.245 0.000 0.863 62 N CB -0.408 38.193 38.487 0.190 0.000 0.983 62 N HN 0.362 nan 8.380 nan 0.000 0.429 63 A N 1.041 124.037 122.820 0.293 0.000 1.855 63 A HA -0.083 4.236 4.320 -0.000 0.000 0.215 63 A C 2.424 180.126 177.584 0.197 0.000 1.191 63 A CA 1.804 54.069 52.037 0.380 0.000 0.613 63 A CB -0.927 18.300 19.000 0.378 0.000 0.829 63 A HN 0.184 nan 8.150 nan 0.000 0.442 64 V N -2.492 117.578 119.914 0.260 0.000 2.720 64 V HA -0.233 3.887 4.120 -0.000 0.000 0.256 64 V C 2.078 178.355 176.094 0.305 0.000 1.082 64 V CA 2.036 64.537 62.300 0.334 0.000 1.101 64 V CB -1.023 31.013 31.823 0.355 0.000 0.693 64 V HN 0.466 nan 8.190 nan 0.000 0.479 65 Q N 0.695 120.627 119.800 0.219 0.000 2.084 65 Q HA -0.208 4.132 4.340 -0.000 0.000 0.202 65 Q C 2.304 178.297 176.000 -0.011 0.000 0.978 65 Q CA 2.292 58.174 55.803 0.132 0.000 0.844 65 Q CB -0.269 28.549 28.738 0.133 0.000 0.898 65 Q HN 0.819 nan 8.270 nan 0.000 0.426 66 E N -0.106 120.007 120.200 -0.145 0.000 2.107 66 E HA -0.154 4.196 4.350 -0.000 0.000 0.191 66 E C 1.553 177.996 176.600 -0.262 0.000 0.982 66 E CA 0.915 57.123 56.400 -0.320 0.000 0.809 66 E CB -0.370 28.861 29.700 -0.782 0.000 0.756 66 E HN 0.394 nan 8.360 nan 0.000 0.459 67 W N 0.607 121.674 121.300 -0.389 0.000 2.363 67 W HA -0.108 4.552 4.660 -0.000 0.000 0.296 67 W C 1.368 177.798 176.519 -0.148 0.000 1.212 67 W CA 1.505 58.707 57.345 -0.238 0.000 1.260 67 W CB -0.329 29.035 29.460 -0.161 0.000 1.131 67 W HN 0.118 nan 8.180 nan 0.000 0.530 68 L N 0.430 121.456 121.223 -0.328 0.000 2.131 68 L HA -0.069 4.270 4.340 -0.000 0.000 0.206 68 L C 2.643 179.337 176.870 -0.293 0.000 1.087 68 L CA 0.860 55.420 54.840 -0.467 0.000 0.767 68 L CB -0.782 41.116 42.059 -0.268 0.000 0.917 68 L HN -0.221 nan 8.230 nan 0.000 0.441 69 R N 0.093 120.483 120.500 -0.183 0.000 2.236 69 R HA 0.065 4.405 4.340 -0.000 0.000 0.208 69 R C 1.934 178.159 176.300 -0.126 0.000 1.036 69 R CA 1.014 57.036 56.100 -0.130 0.000 1.001 69 R CB -0.431 29.817 30.300 -0.086 0.000 0.896 69 R HN 0.325 nan 8.270 nan 0.000 0.464 70 A N -0.791 121.939 122.820 -0.150 0.000 1.901 70 A HA 0.273 4.593 4.320 -0.000 0.000 0.210 70 A C 1.754 179.265 177.584 -0.121 0.000 1.208 70 A CA 1.338 53.312 52.037 -0.106 0.000 0.644 70 A CB -0.010 18.948 19.000 -0.071 0.000 0.863 70 A HN 0.368 nan 8.150 nan 0.000 0.454 71 G N -3.667 105.014 108.800 -0.199 0.000 2.920 71 G HA2 0.412 4.371 3.960 -0.000 0.000 0.215 71 G HA3 0.412 4.371 3.960 -0.000 0.000 0.215 71 G C 1.104 175.799 174.900 -0.342 0.000 1.523 71 G CA 1.054 46.035 45.100 -0.200 0.000 0.667 71 G HN 1.716 nan 8.290 nan 0.000 1.029 72 G N 0.243 108.673 108.800 -0.616 0.000 2.194 72 G HA2 -0.213 3.747 3.960 -0.000 0.000 0.236 72 G HA3 -0.213 3.747 3.960 -0.000 0.000 0.236 72 G C -0.176 174.348 174.900 -0.626 0.000 0.987 72 G CA 0.388 44.884 45.100 -1.006 0.000 0.635 72 G HN 0.604 nan 8.290 nan 0.000 0.520 73 D N 1.105 121.381 120.400 -0.207 0.000 2.424 73 D HA 0.427 5.067 4.640 -0.000 0.000 0.244 73 D C 1.763 178.236 176.300 0.288 0.000 1.134 73 D CA 0.952 54.963 54.000 0.019 0.000 0.881 73 D CB 1.024 41.831 40.800 0.012 0.000 1.191 73 D HN 0.272 nan 8.370 nan 0.000 0.445 74 T N -0.460 114.216 114.554 0.205 0.000 3.427 74 T HA -0.017 4.333 4.350 -0.000 0.000 0.256 74 T C 0.983 175.683 174.700 0.000 0.000 1.172 74 T CA 0.358 62.537 62.100 0.132 0.000 1.018 74 T CB -0.123 68.697 68.868 -0.082 0.000 0.981 74 T HN 0.319 nan 8.240 nan 0.000 0.555 75 R N -0.256 120.284 120.500 0.066 0.000 2.509 75 R HA 0.325 4.665 4.340 -0.000 0.000 0.297 75 R C -0.058 176.270 176.300 0.048 0.000 0.951 75 R CA -0.222 55.885 56.100 0.013 0.000 1.103 75 R CB 0.402 30.706 30.300 0.007 0.000 1.283 75 R HN 0.441 nan 8.270 nan 0.000 0.534 79 Q N -0.790 119.026 119.800 0.027 0.000 2.500 79 Q HA 0.079 4.419 4.340 -0.000 0.000 0.213 79 Q C 0.072 176.172 176.000 0.167 0.000 0.974 79 Q CA 1.094 56.947 55.803 0.084 0.000 0.918 79 Q CB 0.132 28.937 28.738 0.112 0.000 0.980 79 Q HN 0.203 nan 8.270 nan 0.000 0.505 80 F N -0.737 119.200 119.950 -0.021 0.000 2.815 80 F HA 0.333 4.860 4.527 -0.000 0.000 0.323 80 F C 0.768 176.555 175.800 -0.023 0.000 1.151 80 F CA 0.270 58.270 58.000 -0.001 0.000 1.191 80 F CB 1.136 40.160 39.000 0.040 0.000 1.069 80 F HN 0.050 nan 8.300 nan 0.000 0.514 81 G N 1.934 110.716 108.800 -0.030 0.000 2.143 81 G HA2 -0.302 3.658 3.960 -0.000 0.000 0.248 81 G HA3 -0.302 3.658 3.960 -0.000 0.000 0.248 81 G C 0.193 175.083 174.900 -0.016 0.000 0.991 81 G CA 0.281 45.348 45.100 -0.055 0.000 0.689 81 G HN 0.352 nan 8.290 nan 0.000 0.522 82 I N 1.198 121.753 120.570 -0.025 0.000 2.365 82 I HA 0.321 4.491 4.170 -0.000 0.000 0.291 82 I C -0.408 175.638 176.117 -0.119 0.000 1.004 82 I CA -0.478 60.778 61.300 -0.073 0.000 1.311 82 I CB 0.996 38.879 38.000 -0.197 0.000 1.401 82 I HN -0.022 nan 8.210 nan 0.000 0.491 83 D N 6.178 126.545 120.400 -0.054 0.000 2.308 83 D HA 0.436 5.076 4.640 -0.000 0.000 0.242 83 D C -0.513 175.727 176.300 -0.099 0.000 1.059 83 D CA -0.324 53.606 54.000 -0.116 0.000 0.830 83 D CB 2.367 43.150 40.800 -0.028 0.000 1.161 83 D HN 0.545 nan 8.370 nan 0.000 0.494 84 A N 2.759 125.436 122.820 -0.239 0.000 2.252 84 A HA 0.379 4.699 4.320 -0.000 0.000 0.309 84 A C -1.011 176.502 177.584 -0.119 0.000 1.285 84 A CA -0.657 51.320 52.037 -0.100 0.000 0.900 84 A CB 0.167 19.042 19.000 -0.208 0.000 1.157 84 A HN 0.525 nan 8.150 nan 0.000 0.536 85 W N 2.723 124.002 121.300 -0.035 0.000 2.309 85 W HA 0.416 5.076 4.660 -0.000 0.000 0.332 85 W C 0.767 177.159 176.519 -0.212 0.000 0.962 85 W CA -0.255 56.999 57.345 -0.152 0.000 1.497 85 W CB 0.453 29.698 29.460 -0.360 0.000 1.308 85 W HN 0.836 nan 8.180 nan 0.000 0.384 89 G N 1.746 110.581 108.800 0.058 0.000 2.568 89 G HA2 -0.132 3.828 3.960 -0.000 0.000 0.222 89 G HA3 -0.132 3.828 3.960 -0.000 0.000 0.222 89 G C 0.902 175.838 174.900 0.060 0.000 1.321 89 G CA 0.679 45.813 45.100 0.057 0.000 0.893 89 G HN 0.915 nan 8.290 nan 0.000 0.569 90 A N -0.414 122.460 122.820 0.090 0.000 1.826 90 A HA 0.167 4.487 4.320 -0.000 0.000 0.214 90 A C 2.073 179.684 177.584 0.044 0.000 1.212 90 A CA 2.575 54.656 52.037 0.074 0.000 0.605 90 A CB -0.703 18.381 19.000 0.139 0.000 0.861 90 A HN 1.562 nan 8.150 nan 0.000 0.447 91 D N -1.132 119.285 120.400 0.029 0.000 2.378 91 D HA -0.088 4.552 4.640 -0.000 0.000 0.227 91 D C 0.042 176.459 176.300 0.195 0.000 1.012 91 D CA 0.842 54.895 54.000 0.088 0.000 0.905 91 D CB -0.577 40.238 40.800 0.026 0.000 0.895 91 D HN 0.390 nan 8.370 nan 0.000 0.532 92 N N -1.106 117.663 118.700 0.115 0.000 2.936 92 N HA -0.258 4.482 4.740 -0.000 0.000 0.236 92 N C 0.126 175.651 175.510 0.024 0.000 0.930 92 N CA 1.169 54.252 53.050 0.054 0.000 0.966 92 N CB -1.777 36.701 38.487 -0.015 0.000 1.090 92 N HN 0.395 nan 8.380 nan 0.000 0.592 93 Y N -0.220 120.107 120.300 0.044 0.000 2.448 93 Y HA 0.341 4.890 4.550 -0.000 0.000 0.289 93 Y C 1.910 177.949 175.900 0.231 0.000 1.114 93 Y CA 1.244 59.417 58.100 0.122 0.000 1.235 93 Y CB 0.539 38.965 38.460 -0.056 0.000 1.045 93 Y HN 0.245 nan 8.280 nan 0.000 0.554 94 G N 0.372 109.343 108.800 0.285 0.000 2.465 94 G HA2 -0.126 3.833 3.960 -0.000 0.000 0.230 94 G HA3 -0.126 3.833 3.960 -0.000 0.000 0.230 94 G C -1.154 173.853 174.900 0.178 0.000 1.324 94 G CA -0.865 44.367 45.100 0.219 0.000 0.878 94 G HN 0.107 nan 8.290 nan 0.000 0.497 95 N N 0.633 119.422 118.700 0.148 0.000 2.648 95 N HA 0.369 5.108 4.740 -0.000 0.000 0.261 95 N C -0.275 175.401 175.510 0.277 0.000 1.138 95 N CA -0.249 52.909 53.050 0.180 0.000 0.804 95 N CB 2.275 40.751 38.487 -0.019 0.000 1.237 95 N HN 0.115 nan 8.380 nan 0.000 0.532 96 V N 1.552 121.607 119.914 0.235 0.000 2.432 96 V HA 0.210 4.330 4.120 -0.000 0.000 0.275 96 V C 0.860 176.905 176.094 -0.081 0.000 1.043 96 V CA -0.635 61.691 62.300 0.042 0.000 0.925 96 V CB 1.540 33.301 31.823 -0.104 0.000 0.985 96 V HN 0.493 nan 8.190 nan 0.000 0.466 97 Q N 2.877 122.575 119.800 -0.171 0.000 2.361 97 Q HA 0.264 4.603 4.340 -0.000 0.000 0.276 97 Q C -1.641 174.185 176.000 -0.290 0.000 1.022 97 Q CA 0.218 55.774 55.803 -0.411 0.000 0.898 97 Q CB 0.455 28.911 28.738 -0.469 0.000 1.246 97 Q HN 0.619 nan 8.270 nan 0.000 0.410 98 F N 1.790 121.820 119.950 0.132 0.000 2.539 98 F HA 0.316 4.843 4.527 -0.000 0.000 0.328 98 F C 0.328 176.321 175.800 0.322 0.000 1.148 98 F CA -0.432 57.728 58.000 0.267 0.000 0.940 98 F CB 2.171 41.324 39.000 0.255 0.000 1.194 98 F HN 0.461 nan 8.300 nan 0.000 0.438 99 T N 1.383 116.236 114.554 0.498 0.000 2.841 99 T HA 0.926 5.275 4.350 -0.000 0.000 0.276 99 T C -0.437 174.464 174.700 0.335 0.000 1.003 99 T CA -0.588 61.776 62.100 0.439 0.000 0.995 99 T CB 1.704 70.824 68.868 0.421 0.000 1.260 99 T HN 0.800 nan 8.240 nan 0.000 0.581 100 G N 0.333 109.336 108.800 0.339 0.000 2.704 100 G HA2 0.665 4.625 3.960 -0.000 0.000 0.293 100 G HA3 0.665 4.625 3.960 -0.000 0.000 0.293 100 G C -2.104 173.028 174.900 0.385 0.000 1.421 100 G CA -0.704 44.571 45.100 0.292 0.000 0.870 100 G HN 0.864 nan 8.290 nan 0.000 0.492 101 Y N -0.630 119.762 120.300 0.154 0.000 2.609 101 Y HA 0.834 5.384 4.550 -0.000 0.000 0.336 101 Y C -1.217 174.826 175.900 0.238 0.000 1.129 101 Y CA -2.199 56.028 58.100 0.212 0.000 1.040 101 Y CB 1.154 39.708 38.460 0.156 0.000 1.310 101 Y HN 1.103 nan 8.280 nan 0.000 0.460 102 Y N -1.564 118.719 120.300 -0.028 0.000 2.818 102 Y HA 0.863 5.413 4.550 -0.000 0.000 0.322 102 Y C -1.429 174.513 175.900 0.070 0.000 1.323 102 Y CA -2.088 55.896 58.100 -0.193 0.000 1.090 102 Y CB 1.021 39.359 38.460 -0.202 0.000 1.328 102 Y HN 0.607 nan 8.280 nan 0.000 0.482 103 T N 4.474 118.960 114.554 -0.113 0.000 2.947 103 T HA 0.399 4.749 4.350 -0.000 0.000 0.337 103 T C -2.872 171.731 174.700 -0.161 0.000 1.139 103 T CA -1.284 60.770 62.100 -0.077 0.000 0.992 103 T CB 0.735 69.731 68.868 0.212 0.000 1.043 103 T HN 0.407 nan 8.240 nan 0.000 0.498 104 P HA 0.345 nan 4.420 nan 0.000 0.277 104 P C -0.801 176.493 177.300 -0.010 0.000 1.240 104 P CA -0.438 62.547 63.100 -0.193 0.000 0.798 104 P CB 1.100 32.613 31.700 -0.312 0.000 0.979 105 V N 3.865 123.811 119.914 0.052 0.000 2.417 105 V HA 0.418 4.537 4.120 -0.000 0.000 0.291 105 V C 0.496 176.581 176.094 -0.016 0.000 1.024 105 V CA -0.460 61.864 62.300 0.039 0.000 0.861 105 V CB 1.068 32.923 31.823 0.054 0.000 0.985 105 V HN 0.390 nan 8.190 nan 0.000 0.436 106 I N 3.565 124.082 120.570 -0.088 0.000 2.689 106 I HA 0.484 4.654 4.170 -0.000 0.000 0.299 106 I C -0.245 175.790 176.117 -0.137 0.000 1.059 106 I CA -0.656 60.590 61.300 -0.090 0.000 1.055 106 I CB 2.220 40.148 38.000 -0.120 0.000 1.243 106 I HN 0.583 nan 8.210 nan 0.000 0.425 107 Q N 3.644 123.419 119.800 -0.041 0.000 2.235 107 Q HA 0.777 5.117 4.340 -0.000 0.000 0.250 107 Q C -1.167 174.820 176.000 -0.023 0.000 0.909 107 Q CA -0.414 55.366 55.803 -0.038 0.000 0.910 107 Q CB 1.817 30.630 28.738 0.125 0.000 1.223 107 Q HN 0.843 nan 8.270 nan 0.000 0.432 108 A N 3.070 125.724 122.820 -0.276 0.000 2.586 108 A HA 0.776 5.095 4.320 -0.000 0.000 0.290 108 A C -1.638 175.678 177.584 -0.446 0.000 1.086 108 A CA -0.879 50.966 52.037 -0.320 0.000 0.665 108 A CB 1.576 20.406 19.000 -0.283 0.000 1.279 108 A HN 0.672 nan 8.150 nan 0.000 0.423 109 R N -0.676 119.645 120.500 -0.300 0.000 2.807 109 R HA 0.454 4.794 4.340 -0.000 0.000 0.276 109 R C 0.081 176.469 176.300 0.147 0.000 0.979 109 R CA -0.584 55.435 56.100 -0.134 0.000 0.928 109 R CB 0.819 30.912 30.300 -0.344 0.000 1.191 109 R HN 0.948 nan 8.270 nan 0.000 0.471 110 H N -0.515 118.676 119.070 0.201 0.000 2.423 110 H HA -0.032 4.524 4.556 -0.000 0.000 0.297 110 H C 0.470 175.962 175.328 0.273 0.000 1.075 110 H CA 1.681 57.834 56.048 0.175 0.000 1.342 110 H CB 0.368 30.108 29.762 -0.036 0.000 1.395 110 H HN 0.540 nan 8.280 nan 0.000 0.530 111 T N -0.747 113.967 114.554 0.267 0.000 2.887 111 T HA 0.407 4.757 4.350 -0.000 0.000 0.288 111 T C -0.310 174.283 174.700 -0.179 0.000 1.021 111 T CA -1.388 60.763 62.100 0.086 0.000 1.000 111 T CB 2.256 71.141 68.868 0.028 0.000 1.034 111 T HN 0.312 nan 8.240 nan 0.000 0.467 112 R N 2.426 122.491 120.500 -0.726 0.000 2.489 112 R HA 0.435 4.775 4.340 -0.000 0.000 0.287 112 R C -0.367 175.802 176.300 -0.218 0.000 1.053 112 R CA -0.490 55.210 56.100 -0.666 0.000 1.036 112 R CB -0.003 29.722 30.300 -0.959 0.000 0.966 112 R HN 0.895 nan 8.270 nan 0.000 0.432 113 Q N 2.021 121.806 119.800 -0.026 0.000 2.378 113 Q HA 0.390 4.729 4.340 -0.000 0.000 0.262 113 Q C -0.161 175.917 176.000 0.129 0.000 0.978 113 Q CA -0.615 55.217 55.803 0.049 0.000 0.918 113 Q CB 1.682 30.465 28.738 0.075 0.000 1.415 113 Q HN 0.789 nan 8.270 nan 0.000 0.409 114 G N 2.933 111.749 108.800 0.027 0.000 2.602 114 G HA2 -0.384 3.576 3.960 -0.000 0.000 0.310 114 G HA3 -0.384 3.576 3.960 -0.000 0.000 0.310 114 G C 0.556 175.388 174.900 -0.112 0.000 1.183 114 G CA 0.641 45.727 45.100 -0.024 0.000 0.979 114 G HN 0.694 nan 8.290 nan 0.000 0.545 115 E N 0.717 120.762 120.200 -0.260 0.000 2.427 115 E HA 0.096 4.446 4.350 -0.000 0.000 0.196 115 E C 0.823 177.188 176.600 -0.392 0.000 1.028 115 E CA 0.411 56.598 56.400 -0.355 0.000 0.864 115 E CB -0.054 29.372 29.700 -0.455 0.000 0.813 115 E HN 0.384 nan 8.360 nan 0.000 0.514 116 F N 1.787 121.723 119.950 -0.023 0.000 2.462 116 F HA 0.163 4.690 4.527 -0.001 0.000 0.354 116 F C 1.321 177.054 175.800 -0.112 0.000 1.192 116 F CA -0.016 57.984 58.000 -0.001 0.000 1.173 116 F CB 0.532 39.559 39.000 0.046 0.000 1.402 116 F HN -0.236 nan 8.300 nan 0.000 0.595 117 Q N 1.824 121.511 119.800 -0.189 0.000 2.093 117 Q HA 0.138 4.478 4.340 -0.000 0.000 0.217 117 Q C -1.075 174.715 176.000 -0.350 0.000 0.785 117 Q CA -0.011 55.597 55.803 -0.325 0.000 1.038 117 Q CB 0.674 29.116 28.738 -0.495 0.000 1.190 117 Q HN 0.558 nan 8.270 nan 0.000 0.468 118 Y N 1.238 121.712 120.300 0.291 0.000 2.478 118 Y HA 0.425 4.974 4.550 -0.000 0.000 0.329 118 Y C -2.201 173.817 175.900 0.198 0.000 0.967 118 Y CA -3.055 55.175 58.100 0.218 0.000 1.255 118 Y CB 0.964 39.505 38.460 0.135 0.000 1.103 118 Y HN -0.077 nan 8.280 nan 0.000 0.497 119 P HA 0.143 nan 4.420 nan 0.000 0.268 119 P C -0.422 176.866 177.300 -0.021 0.000 1.205 119 P CA 0.204 63.179 63.100 -0.209 0.000 0.771 119 P CB 0.921 32.388 31.700 -0.389 0.000 0.858 120 I N 3.463 123.959 120.570 -0.124 0.000 2.382 120 I HA 0.293 4.463 4.170 -0.000 0.000 0.286 120 I C -0.298 175.906 176.117 0.145 0.000 1.002 120 I CA -0.779 60.638 61.300 0.195 0.000 1.135 120 I CB 0.764 38.908 38.000 0.240 0.000 1.288 120 I HN 0.291 nan 8.210 nan 0.000 0.448 121 Y N 5.386 125.974 120.300 0.480 0.000 2.354 121 Y HA 0.530 5.080 4.550 -0.000 0.000 0.322 121 Y C 0.758 176.926 175.900 0.448 0.000 1.253 121 Y CA -0.606 57.776 58.100 0.469 0.000 1.272 121 Y CB 0.922 39.743 38.460 0.602 0.000 1.255 121 Y HN 0.525 nan 8.280 nan 0.000 0.500 125 P HA 0.105 nan 4.420 nan 0.000 0.280 125 P C 0.687 177.866 177.300 -0.202 0.000 1.278 125 P CA -0.074 62.901 63.100 -0.208 0.000 0.787 125 P CB 0.950 32.575 31.700 -0.124 0.000 1.163 126 K N 0.343 120.667 120.400 -0.126 0.000 2.009 126 K HA -0.168 4.151 4.320 -0.000 0.000 0.210 126 K C 2.180 178.720 176.600 -0.101 0.000 1.049 126 K CA 2.111 58.337 56.287 -0.102 0.000 0.929 126 K CB -0.633 31.827 32.500 -0.067 0.000 0.714 126 K HN 0.518 nan 8.250 nan 0.000 0.440 127 R N -0.555 119.891 120.500 -0.091 0.000 2.276 127 R HA 0.081 4.421 4.340 -0.000 0.000 0.203 127 R C 1.903 178.144 176.300 -0.099 0.000 1.017 127 R CA 1.284 57.337 56.100 -0.077 0.000 1.010 127 R CB -0.290 29.978 30.300 -0.054 0.000 0.900 127 R HN 0.192 nan 8.270 nan 0.000 0.469 128 G N 1.007 109.711 108.800 -0.161 0.000 2.551 128 G HA2 -0.092 3.867 3.960 -0.000 0.000 0.216 128 G HA3 -0.092 3.867 3.960 -0.000 0.000 0.216 128 G C 1.343 176.118 174.900 -0.208 0.000 1.137 128 G CA -0.323 44.647 45.100 -0.216 0.000 0.798 128 G HN 0.226 nan 8.290 nan 0.000 0.536 129 R N -0.273 120.118 120.500 -0.181 0.000 2.313 129 R HA 0.285 4.625 4.340 -0.000 0.000 0.199 129 R C 1.883 178.206 176.300 0.039 0.000 0.958 129 R CA -0.113 55.945 56.100 -0.070 0.000 1.047 129 R CB -0.070 30.176 30.300 -0.089 0.000 0.955 129 R HN 0.329 nan 8.270 nan 0.000 0.481 130 L N 0.001 121.223 121.223 -0.002 0.000 2.179 130 L HA 0.014 4.354 4.340 -0.000 0.000 0.208 130 L C 0.689 177.634 176.870 0.125 0.000 1.096 130 L CA 0.378 55.233 54.840 0.024 0.000 0.779 130 L CB -0.114 41.938 42.059 -0.012 0.000 0.922 130 L HN -0.020 nan 8.230 nan 0.000 0.443 131 S N 0.551 116.287 115.700 0.060 0.000 2.558 131 S HA 0.086 4.556 4.470 -0.000 0.000 0.288 131 S C 0.553 175.138 174.600 -0.025 0.000 1.318 131 S CA -0.382 57.825 58.200 0.012 0.000 1.056 131 S CB 0.763 63.909 63.200 -0.090 0.000 0.853 131 S HN 0.396 nan 8.310 nan 0.000 0.505 132 S N 2.681 118.246 115.700 -0.225 0.000 2.681 132 S HA 0.346 4.816 4.470 -0.000 0.000 0.270 132 S C 1.166 175.526 174.600 -0.399 0.000 1.209 132 S CA -0.855 57.040 58.200 -0.509 0.000 0.988 132 S CB 0.733 63.450 63.200 -0.804 0.000 1.006 132 S HN 0.770 nan 8.310 nan 0.000 0.558 133 R N 0.311 120.582 120.500 -0.380 0.000 2.083 133 R HA -0.135 4.205 4.340 -0.000 0.000 0.237 133 R C 2.327 178.220 176.300 -0.678 0.000 1.137 133 R CA 1.650 57.463 56.100 -0.479 0.000 0.951 133 R CB -1.188 28.950 30.300 -0.271 0.000 0.851 133 R HN 0.835 nan 8.270 nan 0.000 0.434 134 A N 0.942 123.495 122.820 -0.444 0.000 1.940 134 A HA -0.196 4.124 4.320 -0.000 0.000 0.219 134 A C 1.896 179.392 177.584 -0.147 0.000 1.176 134 A CA 1.767 53.646 52.037 -0.262 0.000 0.631 134 A CB -0.415 18.501 19.000 -0.141 0.000 0.814 134 A HN 0.571 nan 8.150 nan 0.000 0.446 135 E N -0.400 119.688 120.200 -0.187 0.000 2.107 135 E HA -0.077 4.273 4.350 -0.000 0.000 0.191 135 E C 1.819 178.343 176.600 -0.127 0.000 0.982 135 E CA 1.025 57.352 56.400 -0.121 0.000 0.809 135 E CB -0.245 29.378 29.700 -0.128 0.000 0.756 135 E HN 0.700 nan 8.360 nan 0.000 0.459 136 I N 0.461 120.873 120.570 -0.264 0.000 2.394 136 I HA -0.240 3.929 4.170 -0.000 0.000 0.251 136 I C 1.911 178.018 176.117 -0.017 0.000 1.136 136 I CA 0.785 61.884 61.300 -0.335 0.000 1.425 136 I CB -0.168 37.340 38.000 -0.821 0.000 1.079 136 I HN 0.124 nan 8.210 nan 0.000 0.425 137 Y N 0.867 121.121 120.300 -0.076 0.000 2.293 137 Y HA -0.089 4.460 4.550 -0.000 0.000 0.291 137 Y C 2.613 178.560 175.900 0.077 0.000 1.137 137 Y CA 0.653 58.793 58.100 0.068 0.000 1.202 137 Y CB -0.989 37.526 38.460 0.090 0.000 0.990 137 Y HN 0.129 nan 8.280 nan 0.000 0.537 138 A N -0.951 121.985 122.820 0.193 0.000 2.169 138 A HA 0.378 4.698 4.320 -0.000 0.000 0.212 138 A C 1.727 179.373 177.584 0.103 0.000 1.153 138 A CA 0.990 53.103 52.037 0.126 0.000 0.756 138 A CB -0.710 18.337 19.000 0.078 0.000 0.813 138 A HN 0.538 nan 8.150 nan 0.000 0.471 139 G N -2.047 106.812 108.800 0.099 0.000 2.327 139 G HA2 0.147 4.107 3.960 -0.000 0.000 0.159 139 G HA3 0.147 4.107 3.960 -0.000 0.000 0.159 139 G C 0.760 175.687 174.900 0.045 0.000 1.056 139 G CA 0.476 45.635 45.100 0.099 0.000 0.751 139 G HN 1.148 nan 8.290 nan 0.000 0.488 140 A N -0.764 122.042 122.820 -0.023 0.000 1.968 140 A HA 0.551 4.871 4.320 -0.000 0.000 0.217 140 A C 1.366 178.922 177.584 -0.046 0.000 1.169 140 A CA 1.010 53.017 52.037 -0.050 0.000 0.638 140 A CB 0.038 18.976 19.000 -0.103 0.000 0.812 140 A HN 0.737 nan 8.150 nan 0.000 0.446 141 L N -0.110 121.067 121.223 -0.077 0.000 2.357 141 L HA 0.333 4.673 4.340 -0.000 0.000 0.273 141 L C 0.743 177.732 176.870 0.199 0.000 1.080 141 L CA -0.558 54.275 54.840 -0.012 0.000 0.803 141 L CB 1.562 43.507 42.059 -0.191 0.000 1.174 141 L HN 0.193 nan 8.230 nan 0.000 0.443 142 S N 0.195 116.086 115.700 0.317 0.000 2.579 142 S HA 0.003 4.473 4.470 -0.000 0.000 0.275 142 S C 0.615 175.416 174.600 0.334 0.000 1.345 142 S CA -0.490 57.892 58.200 0.303 0.000 1.031 142 S CB 0.670 64.034 63.200 0.274 0.000 0.892 142 S HN 0.636 nan 8.310 nan 0.000 0.529 143 D N 1.766 122.291 120.400 0.208 0.000 2.310 143 D HA -0.067 4.573 4.640 -0.000 0.000 0.212 143 D C 1.675 178.020 176.300 0.076 0.000 0.965 143 D CA 0.966 55.070 54.000 0.174 0.000 0.879 143 D CB 0.024 40.914 40.800 0.150 0.000 0.921 143 D HN 0.754 nan 8.370 nan 0.000 0.510 144 K N -0.496 119.879 120.400 -0.041 0.000 2.486 144 K HA -0.079 4.240 4.320 -0.000 0.000 0.194 144 K C 0.560 176.979 176.600 -0.300 0.000 1.033 144 K CA 0.701 56.863 56.287 -0.208 0.000 1.004 144 K CB -0.121 32.180 32.500 -0.333 0.000 0.798 144 K HN 0.168 nan 8.250 nan 0.000 0.495 145 Y N 1.380 121.744 120.300 0.107 0.000 2.457 145 Y HA 0.337 4.887 4.550 -0.000 0.000 0.263 145 Y C 0.473 176.448 175.900 0.126 0.000 1.164 145 Y CA -0.808 57.373 58.100 0.136 0.000 1.274 145 Y CB 0.218 38.794 38.460 0.194 0.000 1.097 145 Y HN -0.070 nan 8.280 nan 0.000 0.523 146 I N 0.787 121.396 120.570 0.065 0.000 2.428 146 I HA 0.029 4.199 4.170 -0.000 0.000 0.289 146 I C 0.710 176.783 176.117 -0.074 0.000 1.019 146 I CA 0.142 61.315 61.300 -0.211 0.000 1.351 146 I CB 1.530 39.283 38.000 -0.413 0.000 1.412 146 I HN 0.144 nan 8.210 nan 0.000 0.513 147 L N 5.487 126.694 121.223 -0.026 0.000 2.425 147 L HA 0.438 4.778 4.340 -0.000 0.000 0.215 147 L C 0.712 177.723 176.870 0.235 0.000 1.065 147 L CA 0.267 55.185 54.840 0.131 0.000 0.842 147 L CB 0.071 42.224 42.059 0.155 0.000 1.033 147 L HN 0.781 nan 8.230 nan 0.000 0.474 148 A N -1.718 121.148 122.820 0.075 0.000 2.540 148 A HA 0.630 4.950 4.320 -0.000 0.000 0.291 148 A C -2.184 175.302 177.584 -0.162 0.000 1.083 148 A CA -0.425 51.669 52.037 0.095 0.000 0.650 148 A CB 0.626 19.767 19.000 0.235 0.000 1.292 148 A HN -0.009 nan 8.150 nan 0.000 0.435 149 Y N 1.193 121.554 120.300 0.103 0.000 2.326 149 Y HA 0.539 5.089 4.550 -0.000 0.000 0.331 149 Y C 0.948 176.969 175.900 0.201 0.000 0.962 149 Y CA -0.040 58.139 58.100 0.131 0.000 1.167 149 Y CB 2.089 40.621 38.460 0.120 0.000 1.148 149 Y HN 0.842 nan 8.280 nan 0.000 0.463 150 S N 0.577 116.501 115.700 0.373 0.000 2.681 150 S HA 0.206 4.676 4.470 -0.000 0.000 0.270 150 S C 0.610 175.538 174.600 0.547 0.000 1.209 150 S CA -0.608 57.837 58.200 0.408 0.000 0.988 150 S CB 0.887 64.226 63.200 0.232 0.000 1.006 150 S HN 0.727 nan 8.310 nan 0.000 0.558 151 N N -0.422 118.522 118.700 0.407 0.000 2.270 151 N HA 0.178 4.918 4.740 -0.000 0.000 0.198 151 N C -0.373 175.274 175.510 0.228 0.000 1.117 151 N CA -0.238 52.900 53.050 0.147 0.000 0.845 151 N CB 0.296 38.633 38.487 -0.250 0.000 0.980 151 N HN 0.458 nan 8.380 nan 0.000 0.486 152 S N 0.026 115.845 115.700 0.198 0.000 2.649 152 S HA 0.426 4.895 4.470 -0.000 0.000 0.274 152 S C -0.940 173.488 174.600 -0.287 0.000 1.176 152 S CA -0.866 57.279 58.200 -0.091 0.000 0.988 152 S CB 0.418 63.608 63.200 -0.016 0.000 1.071 152 S HN 0.192 nan 8.310 nan 0.000 0.478 156 N N 0.675 119.428 118.700 0.087 0.000 2.166 156 N HA -0.045 4.694 4.740 -0.000 0.000 0.186 156 N C 1.534 177.129 175.510 0.142 0.000 1.019 156 N CA 0.733 53.847 53.050 0.107 0.000 0.856 156 N CB -0.314 38.279 38.487 0.176 0.000 0.993 156 N HN 0.175 nan 8.380 nan 0.000 0.426 157 F N 1.378 121.369 119.950 0.068 0.000 2.146 157 F HA 0.101 4.628 4.527 -0.001 0.000 0.298 157 F C 1.111 176.953 175.800 0.071 0.000 1.096 157 F CA 0.519 58.570 58.000 0.084 0.000 1.275 157 F CB -0.030 39.031 39.000 0.102 0.000 1.008 157 F HN -0.143 nan 8.300 nan 0.000 0.480 161 V N 2.252 122.044 119.914 -0.204 0.000 2.453 161 V HA -0.140 3.980 4.120 -0.000 0.000 0.247 161 V C 2.395 178.429 176.094 -0.100 0.000 1.048 161 V CA 1.458 63.645 62.300 -0.188 0.000 1.049 161 V CB -0.215 31.537 31.823 -0.118 0.000 0.672 161 V HN 0.212 nan 8.190 nan 0.000 0.457 162 Q N 0.052 119.838 119.800 -0.023 0.000 2.167 162 Q HA 0.019 4.358 4.340 -0.000 0.000 0.202 162 Q C 2.091 178.130 176.000 0.064 0.000 0.970 162 Q CA 1.354 57.183 55.803 0.042 0.000 0.855 162 Q CB -0.357 28.369 28.738 -0.019 0.000 0.911 162 Q HN 0.764 nan 8.270 nan 0.000 0.438 163 G N 0.209 109.074 108.800 0.109 0.000 2.259 163 G HA2 -0.245 3.715 3.960 -0.000 0.000 0.217 163 G HA3 -0.245 3.715 3.960 -0.000 0.000 0.217 163 G C 0.373 175.510 174.900 0.394 0.000 1.001 163 G CA 0.523 45.760 45.100 0.228 0.000 0.627 163 G HN 0.685 nan 8.290 nan 0.000 0.501 164 S N -1.673 114.173 115.700 0.244 0.000 2.703 164 S HA 0.927 5.397 4.470 -0.000 0.000 0.273 164 S C -0.302 174.208 174.600 -0.150 0.000 1.178 164 S CA 0.344 58.573 58.200 0.048 0.000 0.838 164 S CB 1.643 64.822 63.200 -0.035 0.000 1.178 164 S HN 2.277 nan 8.310 nan 0.000 0.494 165 G N -0.528 108.082 108.800 -0.317 0.000 2.404 165 G HA2 0.461 4.421 3.960 -0.000 0.000 0.298 165 G HA3 0.461 4.421 3.960 -0.000 0.000 0.298 165 G C -2.318 172.424 174.900 -0.262 0.000 1.577 165 G CA -0.824 44.134 45.100 -0.236 0.000 0.847 165 G HN 0.612 nan 8.290 nan 0.000 0.598 166 Y N 0.623 120.906 120.300 -0.027 0.000 2.319 166 Y HA 0.514 5.063 4.550 -0.000 0.000 0.328 166 Y C 0.836 176.563 175.900 -0.289 0.000 1.133 166 Y CA -0.491 57.589 58.100 -0.033 0.000 1.265 166 Y CB 1.213 39.716 38.460 0.072 0.000 1.218 166 Y HN 0.231 nan 8.280 nan 0.000 0.508 167 I N 3.476 123.879 120.570 -0.280 0.000 2.330 167 I HA 0.098 4.268 4.170 -0.000 0.000 0.289 167 I C -0.484 175.332 176.117 -0.502 0.000 1.001 167 I CA -0.786 60.135 61.300 -0.631 0.000 1.193 167 I CB 1.076 38.318 38.000 -1.263 0.000 1.345 167 I HN 0.610 nan 8.210 nan 0.000 0.461 168 D N 5.077 125.224 120.400 -0.421 0.000 2.359 168 D HA 0.289 4.928 4.640 -0.000 0.000 0.230 168 D C 0.418 176.492 176.300 -0.378 0.000 1.118 168 D CA -0.231 53.605 54.000 -0.273 0.000 0.844 168 D CB 0.657 41.379 40.800 -0.129 0.000 1.059 168 D HN 0.268 nan 8.370 nan 0.000 0.493 169 F N 2.470 122.346 119.950 -0.124 0.000 2.811 169 F HA 0.226 4.753 4.527 -0.000 0.000 0.301 169 F C 2.151 177.865 175.800 -0.143 0.000 1.151 169 F CA 0.342 58.230 58.000 -0.187 0.000 1.412 169 F CB -0.082 38.795 39.000 -0.204 0.000 1.113 169 F HN 0.658 nan 8.300 nan 0.000 0.579 170 G N 1.603 110.426 108.800 0.039 0.000 2.356 170 G HA2 -0.335 3.624 3.960 -0.000 0.000 0.296 170 G HA3 -0.335 3.624 3.960 -0.000 0.000 0.296 170 G C 0.364 175.289 174.900 0.041 0.000 1.022 170 G CA 0.877 45.994 45.100 0.029 0.000 0.961 170 G HN 0.531 nan 8.290 nan 0.000 0.510 171 D N -2.751 117.685 120.400 0.060 0.000 2.525 171 D HA 0.383 5.023 4.640 -0.000 0.000 0.231 171 D C 1.598 177.916 176.300 0.030 0.000 1.216 171 D CA 0.842 54.869 54.000 0.045 0.000 0.813 171 D CB -0.231 40.601 40.800 0.053 0.000 1.108 171 D HN 1.420 nan 8.370 nan 0.000 0.524 172 G N 0.860 109.676 108.800 0.027 0.000 2.541 172 G HA2 -0.205 3.755 3.960 -0.000 0.000 0.201 172 G HA3 -0.205 3.755 3.960 -0.000 0.000 0.201 172 G C 0.387 175.284 174.900 -0.005 0.000 1.026 172 G CA 0.106 45.208 45.100 0.003 0.000 0.687 172 G HN 0.813 nan 8.290 nan 0.000 0.492 173 S N 2.161 117.876 115.700 0.026 0.000 2.563 173 S HA 0.525 4.995 4.470 -0.000 0.000 0.284 173 S C -1.678 172.930 174.600 0.013 0.000 1.331 173 S CA -0.230 57.989 58.200 0.031 0.000 1.047 173 S CB 0.934 64.183 63.200 0.081 0.000 0.859 173 S HN 0.361 nan 8.310 nan 0.000 0.514 174 P HA 0.192 nan 4.420 nan 0.000 0.270 174 P C -0.783 176.529 177.300 0.019 0.000 1.227 174 P CA -0.533 62.447 63.100 -0.200 0.000 0.788 174 P CB 0.207 31.682 31.700 -0.374 0.000 0.926 175 L N 2.578 123.812 121.223 0.019 0.000 2.418 175 L HA 0.114 4.454 4.340 -0.000 0.000 0.274 175 L C 0.876 178.035 176.870 0.482 0.000 1.135 175 L CA 0.573 55.536 54.840 0.206 0.000 0.870 175 L CB -0.810 41.301 42.059 0.087 0.000 1.154 175 L HN 0.324 nan 8.230 nan 0.000 0.462 176 N N 3.036 121.990 118.700 0.422 0.000 2.422 176 N HA 0.050 4.789 4.740 -0.000 0.000 0.264 176 N C -0.962 174.863 175.510 0.524 0.000 1.063 176 N CA -0.389 52.975 53.050 0.523 0.000 0.959 176 N CB 0.492 39.350 38.487 0.619 0.000 1.087 176 N HN 0.300 nan 8.380 nan 0.000 0.483 177 F N 5.489 125.643 119.950 0.341 0.000 2.438 177 F HA 0.316 4.843 4.527 -0.000 0.000 0.360 177 F C -0.690 175.262 175.800 0.254 0.000 1.118 177 F CA -0.876 57.139 58.000 0.025 0.000 1.164 177 F CB -0.110 38.771 39.000 -0.199 0.000 1.131 177 F HN 0.280 nan 8.300 nan 0.000 0.527 178 F N 5.321 124.869 119.950 -0.671 0.000 2.462 178 F HA 0.199 4.726 4.527 -0.000 0.000 0.354 178 F C 0.801 176.144 175.800 -0.762 0.000 1.192 178 F CA -0.929 56.737 58.000 -0.557 0.000 1.173 178 F CB -0.567 38.105 39.000 -0.547 0.000 1.402 178 F HN 0.436 nan 8.300 nan 0.000 0.595 179 S N 2.397 117.764 115.700 -0.555 0.000 2.593 179 S HA 0.165 4.635 4.470 -0.000 0.000 0.269 179 S C -0.468 174.179 174.600 0.078 0.000 1.334 179 S CA -0.633 57.352 58.200 -0.359 0.000 1.015 179 S CB 0.511 63.655 63.200 -0.092 0.000 0.912 179 S HN 0.458 nan 8.310 nan 0.000 0.541 180 Y N 1.695 122.002 120.300 0.012 0.000 2.697 180 Y HA 0.387 4.936 4.550 -0.000 0.000 0.349 180 Y C 0.962 176.836 175.900 -0.042 0.000 1.120 180 Y CA 0.037 58.122 58.100 -0.026 0.000 1.468 180 Y CB -0.195 38.242 38.460 -0.038 0.000 1.182 180 Y HN 0.856 nan 8.280 nan 0.000 0.525 181 A N 3.871 126.526 122.820 -0.275 0.000 2.014 181 A HA 0.574 4.894 4.320 -0.000 0.000 0.210 181 A C 1.052 178.499 177.584 -0.228 0.000 1.188 181 A CA 0.918 52.861 52.037 -0.158 0.000 0.731 181 A CB -0.258 18.683 19.000 -0.100 0.000 0.858 181 A HN 0.960 nan 8.150 nan 0.000 0.464 182 G N -1.419 107.065 108.800 -0.528 0.000 2.340 182 G HA2 0.473 4.433 3.960 -0.000 0.000 0.299 182 G HA3 0.473 4.433 3.960 -0.000 0.000 0.299 182 G C -1.439 173.217 174.900 -0.406 0.000 1.291 182 G CA -0.115 44.784 45.100 -0.336 0.000 0.841 182 G HN 0.313 nan 8.290 nan 0.000 0.500 183 K N -0.686 119.684 120.400 -0.051 0.000 2.522 183 K HA 0.458 4.778 4.320 -0.000 0.000 0.275 183 K C -0.622 176.087 176.600 0.181 0.000 1.006 183 K CA -0.815 55.436 56.287 -0.060 0.000 0.890 183 K CB 1.761 34.237 32.500 -0.039 0.000 1.475 183 K HN 0.795 nan 8.250 nan 0.000 0.441 184 N N -0.690 118.091 118.700 0.135 0.000 2.405 184 N HA 0.146 4.886 4.740 -0.000 0.000 0.269 184 N C 0.392 175.980 175.510 0.130 0.000 1.249 184 N CA -0.315 52.877 53.050 0.237 0.000 0.974 184 N CB 0.381 39.008 38.487 0.234 0.000 1.204 184 N HN 0.600 nan 8.380 nan 0.000 0.565 185 G N -1.109 107.742 108.800 0.084 0.000 3.452 185 G HA2 0.088 4.048 3.960 -0.000 0.000 0.258 185 G HA3 0.088 4.048 3.960 -0.000 0.000 0.258 185 G C -0.387 174.347 174.900 -0.276 0.000 1.305 185 G CA -0.197 44.856 45.100 -0.079 0.000 1.514 185 G HN 0.578 nan 8.290 nan 0.000 0.593 186 H N -0.204 118.875 119.070 0.015 0.000 2.679 186 H HA 0.477 5.033 4.556 -0.000 0.000 0.360 186 H C -0.191 175.152 175.328 0.024 0.000 1.105 186 H CA -0.711 55.342 56.048 0.009 0.000 1.196 186 H CB 2.159 31.918 29.762 -0.005 0.000 1.636 186 H HN 0.232 nan 8.280 nan 0.000 0.531 187 A N 2.907 125.799 122.820 0.121 0.000 2.462 187 A HA 0.079 4.398 4.320 -0.000 0.000 0.243 187 A C -0.535 177.121 177.584 0.120 0.000 1.076 187 A CA -0.151 51.947 52.037 0.103 0.000 0.773 187 A CB -0.104 18.934 19.000 0.063 0.000 1.010 187 A HN 0.649 nan 8.150 nan 0.000 0.493 188 Y N 2.142 122.454 120.300 0.020 0.000 2.425 188 Y HA 0.415 4.965 4.550 -0.000 0.000 0.331 188 Y C 0.527 176.438 175.900 0.018 0.000 1.157 188 Y CA 0.579 58.685 58.100 0.010 0.000 1.372 188 Y CB 0.465 38.919 38.460 -0.011 0.000 1.253 188 Y HN 0.655 nan 8.280 nan 0.000 0.536 189 R N 3.755 123.830 120.500 -0.709 0.000 2.575 189 R HA 0.332 4.672 4.340 -0.000 0.000 0.293 189 R C -0.815 175.093 176.300 -0.654 0.000 0.983 189 R CA -0.966 54.847 56.100 -0.479 0.000 0.887 189 R CB 1.755 31.919 30.300 -0.225 0.000 1.184 189 R HN 0.639 nan 8.270 nan 0.000 0.445 190 S N 3.181 118.672 115.700 -0.348 0.000 2.596 190 S HA -0.002 4.468 4.470 -0.000 0.000 0.298 190 S C 1.524 176.041 174.600 -0.139 0.000 1.255 190 S CA -0.088 58.011 58.200 -0.167 0.000 1.083 190 S CB 0.235 63.418 63.200 -0.028 0.000 0.837 190 S HN 0.446 nan 8.310 nan 0.000 0.499 191 I N 3.190 123.718 120.570 -0.070 0.000 2.585 191 I HA 0.020 4.190 4.170 -0.000 0.000 0.254 191 I C 2.453 178.481 176.117 -0.147 0.000 1.129 191 I CA 0.905 62.143 61.300 -0.103 0.000 1.455 191 I CB -1.681 36.287 38.000 -0.053 0.000 1.111 191 I HN 0.783 nan 8.210 nan 0.000 0.433 192 G N 0.943 109.698 108.800 -0.075 0.000 2.432 192 G HA2 -0.276 3.684 3.960 -0.000 0.000 0.219 192 G HA3 -0.276 3.684 3.960 -0.000 0.000 0.219 192 G C 1.776 176.613 174.900 -0.105 0.000 1.135 192 G CA 0.633 45.675 45.100 -0.096 0.000 0.767 192 G HN 0.337 nan 8.290 nan 0.000 0.550 193 K N 0.252 120.604 120.400 -0.079 0.000 2.097 193 K HA -0.027 4.293 4.320 -0.000 0.000 0.205 193 K C 2.442 178.982 176.600 -0.100 0.000 1.050 193 K CA 1.098 57.343 56.287 -0.070 0.000 0.938 193 K CB -0.150 32.318 32.500 -0.052 0.000 0.718 193 K HN 0.197 nan 8.250 nan 0.000 0.442 194 V N 1.833 121.663 119.914 -0.140 0.000 2.594 194 V HA -0.223 3.897 4.120 -0.000 0.000 0.253 194 V C 2.190 178.164 176.094 -0.201 0.000 1.069 194 V CA 1.334 63.538 62.300 -0.161 0.000 1.082 194 V CB -0.396 31.311 31.823 -0.193 0.000 0.680 194 V HN 0.315 nan 8.190 nan 0.000 0.469 195 L N -0.717 120.345 121.223 -0.268 0.000 2.156 195 L HA -0.076 4.263 4.340 -0.000 0.000 0.208 195 L C 2.248 179.038 176.870 -0.133 0.000 1.095 195 L CA 1.462 56.115 54.840 -0.312 0.000 0.770 195 L CB -0.354 41.459 42.059 -0.409 0.000 0.914 195 L HN 0.278 nan 8.230 nan 0.000 0.439 196 I N -0.666 119.848 120.570 -0.092 0.000 2.716 196 I HA -0.164 4.005 4.170 -0.000 0.000 0.259 196 I C 1.765 177.866 176.117 -0.027 0.000 1.172 196 I CA 0.553 61.830 61.300 -0.038 0.000 1.478 196 I CB -0.268 37.716 38.000 -0.027 0.000 1.104 196 I HN 0.183 nan 8.210 nan 0.000 0.439 197 D N 1.316 121.689 120.400 -0.044 0.000 2.144 197 D HA -0.128 4.511 4.640 -0.000 0.000 0.200 197 D C 1.995 178.287 176.300 -0.014 0.000 0.978 197 D CA 1.161 55.143 54.000 -0.030 0.000 0.833 197 D CB -0.073 40.701 40.800 -0.043 0.000 0.961 197 D HN 0.179 nan 8.370 nan 0.000 0.470 198 R N -0.654 119.839 120.500 -0.013 0.000 2.334 198 R HA 0.350 4.690 4.340 -0.000 0.000 0.216 198 R C 0.885 177.212 176.300 0.044 0.000 0.905 198 R CA 0.418 56.529 56.100 0.019 0.000 1.064 198 R CB 0.403 30.721 30.300 0.029 0.000 1.046 198 R HN 0.083 nan 8.270 nan 0.000 0.508 199 G N 1.099 109.921 108.800 0.036 0.000 2.341 199 G HA2 -0.226 3.733 3.960 -0.000 0.000 0.278 199 G HA3 -0.226 3.733 3.960 -0.000 0.000 0.278 199 G C 0.306 175.267 174.900 0.102 0.000 1.111 199 G CA 0.153 45.287 45.100 0.058 0.000 0.982 199 G HN 0.248 nan 8.290 nan 0.000 0.502 200 E N -1.528 118.739 120.200 0.111 0.000 2.330 200 E HA 0.238 4.587 4.350 -0.000 0.000 0.200 200 E C 1.029 177.755 176.600 0.209 0.000 0.922 200 E CA 0.726 57.263 56.400 0.227 0.000 0.935 200 E CB 0.916 30.813 29.700 0.329 0.000 0.917 200 E HN 0.474 nan 8.360 nan 0.000 0.491 201 V N 1.845 121.817 119.914 0.098 0.000 2.876 201 V HA 0.252 4.371 4.120 -0.000 0.000 0.312 201 V C -0.268 175.865 176.094 0.066 0.000 1.085 201 V CA -1.013 61.344 62.300 0.096 0.000 0.945 201 V CB 2.559 34.410 31.823 0.046 0.000 1.017 201 V HN -0.068 nan 8.190 nan 0.000 0.428 202 K N 2.185 122.633 120.400 0.079 0.000 2.326 202 K HA 0.269 4.589 4.320 -0.000 0.000 0.275 202 K C 0.698 177.330 176.600 0.054 0.000 1.018 202 K CA -0.333 55.993 56.287 0.064 0.000 0.962 202 K CB 1.091 33.634 32.500 0.072 0.000 0.953 202 K HN 0.521 nan 8.250 nan 0.000 0.475 203 K N 1.679 122.104 120.400 0.042 0.000 2.026 203 K HA -0.215 4.104 4.320 -0.000 0.000 0.208 203 K C 1.793 178.422 176.600 0.048 0.000 1.048 203 K CA 1.506 57.815 56.287 0.036 0.000 0.929 203 K CB 0.037 32.553 32.500 0.026 0.000 0.713 203 K HN 0.483 nan 8.250 nan 0.000 0.439 204 E N 1.386 121.616 120.200 0.051 0.000 2.208 204 E HA -0.063 4.287 4.350 -0.000 0.000 0.193 204 E C -0.379 176.273 176.600 0.087 0.000 0.988 204 E CA 1.059 57.494 56.400 0.059 0.000 0.828 204 E CB 0.127 29.856 29.700 0.048 0.000 0.763 204 E HN 0.246 nan 8.360 nan 0.000 0.478 210 A N 1.687 124.537 122.820 0.050 0.000 1.897 210 A HA 0.072 4.391 4.320 -0.000 0.000 0.215 210 A C 2.014 179.705 177.584 0.178 0.000 1.181 210 A CA 1.487 53.611 52.037 0.144 0.000 0.620 210 A CB -0.555 18.507 19.000 0.104 0.000 0.821 210 A HN 0.385 nan 8.150 nan 0.000 0.443 211 I N -1.021 119.605 120.570 0.093 0.000 2.252 211 I HA -0.213 3.957 4.170 -0.000 0.000 0.245 211 I C 2.699 178.910 176.117 0.157 0.000 1.102 211 I CA 1.632 62.978 61.300 0.077 0.000 1.385 211 I CB -0.325 37.690 38.000 0.025 0.000 1.064 211 I HN 0.365 nan 8.210 nan 0.000 0.414 212 R N 0.235 120.822 120.500 0.146 0.000 2.092 212 R HA -0.234 4.105 4.340 -0.000 0.000 0.231 212 R C 2.521 178.938 176.300 0.196 0.000 1.119 212 R CA 1.623 57.815 56.100 0.154 0.000 0.970 212 R CB -0.297 30.080 30.300 0.129 0.000 0.864 212 R HN 0.359 nan 8.270 nan 0.000 0.440 213 H N -0.934 118.211 119.070 0.125 0.000 2.389 213 H HA -0.155 4.400 4.556 -0.000 0.000 0.299 213 H C 1.598 177.027 175.328 0.168 0.000 1.081 213 H CA 2.054 58.174 56.048 0.120 0.000 1.345 213 H CB -0.462 29.365 29.762 0.108 0.000 1.393 213 H HN 0.384 nan 8.280 nan 0.000 0.520 214 W N 1.071 122.343 121.300 -0.048 0.000 2.358 214 W HA -0.077 4.583 4.660 -0.001 0.000 0.303 214 W C 2.591 179.074 176.519 -0.060 0.000 1.208 214 W CA 2.203 59.492 57.345 -0.093 0.000 1.274 214 W CB -0.643 28.748 29.460 -0.115 0.000 1.138 214 W HN 0.267 nan 8.180 nan 0.000 0.515 215 G N -0.118 108.867 108.800 0.308 0.000 2.432 215 G HA2 -0.271 3.688 3.960 -0.000 0.000 0.219 215 G HA3 -0.271 3.688 3.960 -0.000 0.000 0.219 215 G C 1.216 176.108 174.900 -0.013 0.000 1.135 215 G CA 1.157 46.363 45.100 0.176 0.000 0.767 215 G HN 0.440 nan 8.290 nan 0.000 0.550 216 E N -0.325 119.852 120.200 -0.039 0.000 2.299 216 E HA -0.009 4.340 4.350 -0.000 0.000 0.193 216 E C 2.506 179.009 176.600 -0.161 0.000 0.998 216 E CA 0.926 57.283 56.400 -0.072 0.000 0.851 216 E CB 0.071 29.760 29.700 -0.018 0.000 0.795 216 E HN 0.310 nan 8.360 nan 0.000 0.492 217 T N -0.106 114.291 114.554 -0.263 0.000 2.978 217 T HA -0.016 4.334 4.350 -0.000 0.000 0.262 217 T C 0.292 174.726 174.700 -0.442 0.000 1.063 217 T CA 0.835 62.726 62.100 -0.348 0.000 1.140 217 T CB -0.022 68.592 68.868 -0.422 0.000 0.886 217 T HN 0.123 nan 8.240 nan 0.000 0.470 218 H N 0.925 119.644 119.070 -0.584 0.000 2.544 218 H HA 0.575 5.131 4.556 -0.000 0.000 0.342 218 H C 0.536 175.677 175.328 -0.312 0.000 1.185 218 H CA -0.986 54.731 56.048 -0.553 0.000 1.264 218 H CB 0.669 29.825 29.762 -1.010 0.000 1.607 218 H HN 0.124 nan 8.280 nan 0.000 0.550 219 S N -0.031 115.607 115.700 -0.103 0.000 2.608 219 S HA -0.005 4.464 4.470 -0.000 0.000 0.261 219 S C 1.400 175.995 174.600 -0.009 0.000 1.314 219 S CA -0.454 57.714 58.200 -0.053 0.000 0.992 219 S CB 1.098 64.274 63.200 -0.040 0.000 0.935 219 S HN 0.794 nan 8.310 nan 0.000 0.564 220 E N 1.319 121.524 120.200 0.008 0.000 2.085 220 E HA -0.141 4.208 4.350 -0.000 0.000 0.194 220 E C 2.059 178.688 176.600 0.048 0.000 0.994 220 E CA 1.980 58.398 56.400 0.031 0.000 0.801 220 E CB -0.987 28.745 29.700 0.053 0.000 0.743 220 E HN 0.788 nan 8.360 nan 0.000 0.453 221 A N 0.543 123.392 122.820 0.049 0.000 1.933 221 A HA -0.200 4.120 4.320 -0.000 0.000 0.218 221 A C 2.051 179.686 177.584 0.085 0.000 1.175 221 A CA 1.749 53.824 52.037 0.063 0.000 0.628 221 A CB -0.556 18.475 19.000 0.051 0.000 0.814 221 A HN 0.389 nan 8.150 nan 0.000 0.444 222 E N -0.475 119.780 120.200 0.091 0.000 2.152 222 E HA -0.062 4.288 4.350 -0.000 0.000 0.192 222 E C 1.910 178.666 176.600 0.262 0.000 0.983 222 E CA 1.004 57.499 56.400 0.160 0.000 0.818 222 E CB -0.129 29.648 29.700 0.128 0.000 0.758 222 E HN 0.439 nan 8.360 nan 0.000 0.467 223 V N 1.186 121.217 119.914 0.196 0.000 2.346 223 V HA -0.202 3.918 4.120 -0.000 0.000 0.244 223 V C 2.423 178.579 176.094 0.104 0.000 1.037 223 V CA 1.678 64.118 62.300 0.234 0.000 1.029 223 V CB -0.449 31.446 31.823 0.120 0.000 0.663 223 V HN 0.171 nan 8.190 nan 0.000 0.454 224 R N 0.222 120.769 120.500 0.078 0.000 2.091 224 R HA -0.225 4.114 4.340 -0.000 0.000 0.238 224 R C 2.425 178.805 176.300 0.133 0.000 1.136 224 R CA 1.931 58.089 56.100 0.097 0.000 0.959 224 R CB -0.345 30.006 30.300 0.084 0.000 0.856 224 R HN 0.541 nan 8.270 nan 0.000 0.437 225 E N 0.769 121.032 120.200 0.105 0.000 2.077 225 E HA -0.215 4.134 4.350 -0.000 0.000 0.193 225 E C 1.941 178.553 176.600 0.020 0.000 0.989 225 E CA 1.253 57.700 56.400 0.077 0.000 0.800 225 E CB -0.140 29.609 29.700 0.081 0.000 0.746 225 E HN 0.348 nan 8.360 nan 0.000 0.452 226 L N 0.814 122.029 121.223 -0.013 0.000 2.027 226 L HA -0.103 4.237 4.340 -0.000 0.000 0.206 226 L C 2.439 179.180 176.870 -0.215 0.000 1.074 226 L CA 1.349 56.091 54.840 -0.163 0.000 0.745 226 L CB -0.456 41.401 42.059 -0.337 0.000 0.898 226 L HN 0.130 nan 8.230 nan 0.000 0.433 227 L N -0.753 120.343 121.223 -0.211 0.000 2.201 227 L HA -0.166 4.174 4.340 -0.000 0.000 0.212 227 L C 2.268 179.121 176.870 -0.028 0.000 1.105 227 L CA 1.092 55.730 54.840 -0.337 0.000 0.775 227 L CB -0.662 41.238 42.059 -0.265 0.000 0.913 227 L HN 0.380 nan 8.230 nan 0.000 0.440 228 E N -0.316 119.904 120.200 0.033 0.000 2.418 228 E HA -0.153 4.197 4.350 -0.000 0.000 0.197 228 E C 1.884 178.454 176.600 -0.050 0.000 1.026 228 E CA 0.227 56.620 56.400 -0.011 0.000 0.862 228 E CB 0.103 29.816 29.700 0.021 0.000 0.799 228 E HN 0.442 nan 8.360 nan 0.000 0.518 229 Q N 0.508 120.272 119.800 -0.060 0.000 2.437 229 Q HA -0.074 4.266 4.340 -0.000 0.000 0.210 229 Q C 0.375 176.328 176.000 -0.079 0.000 0.972 229 Q CA 0.627 56.383 55.803 -0.078 0.000 0.903 229 Q CB -0.324 28.351 28.738 -0.105 0.000 0.967 229 Q HN 0.067 nan 8.270 nan 0.000 0.486 230 N N 1.525 120.207 118.700 -0.029 0.000 2.609 230 N HA 0.102 4.842 4.740 -0.000 0.000 0.234 230 N C -1.945 173.552 175.510 -0.022 0.000 1.001 230 N CA -2.023 51.009 53.050 -0.031 0.000 0.926 230 N CB 1.188 39.757 38.487 0.136 0.000 1.130 230 N HN -0.179 nan 8.380 nan 0.000 0.510 231 P HA -0.079 nan 4.420 nan 0.000 0.225 231 P C 0.201 177.461 177.300 -0.067 0.000 1.148 231 P CA 0.425 63.438 63.100 -0.145 0.000 0.779 231 P CB 0.335 31.946 31.700 -0.149 0.000 0.780 232 S N -0.509 115.215 115.700 0.039 0.000 2.565 232 S HA 0.376 4.845 4.470 -0.000 0.000 0.276 232 S C -0.869 173.768 174.600 0.063 0.000 1.326 232 S CA -0.427 57.827 58.200 0.090 0.000 1.045 232 S CB -0.384 62.909 63.200 0.155 0.000 0.918 232 S HN -0.002 nan 8.310 nan 0.000 0.505 233 F N 4.298 124.118 119.950 -0.216 0.000 2.574 233 F HA 0.555 5.082 4.527 -0.000 0.000 0.313 233 F C -0.896 174.498 175.800 -0.677 0.000 1.130 233 F CA -0.680 57.082 58.000 -0.396 0.000 0.936 233 F CB 1.422 40.160 39.000 -0.437 0.000 1.219 233 F HN 0.351 nan 8.300 nan 0.000 0.445 234 V N 5.801 125.085 119.914 -1.051 0.000 2.532 234 V HA 0.402 4.522 4.120 -0.000 0.000 0.295 234 V C -0.714 174.520 176.094 -1.433 0.000 1.041 234 V CA -0.516 61.114 62.300 -1.117 0.000 0.926 234 V CB 1.482 32.760 31.823 -0.908 0.000 0.992 234 V HN 0.518 nan 8.190 nan 0.000 0.457 235 F N 3.695 123.167 119.950 -0.795 0.000 2.469 235 F HA 0.716 5.242 4.527 -0.000 0.000 0.332 235 F C -0.167 175.155 175.800 -0.796 0.000 1.103 235 F CA -0.733 56.926 58.000 -0.568 0.000 0.979 235 F CB 1.213 40.064 39.000 -0.249 0.000 1.137 235 F HN 0.263 nan 8.300 nan 0.000 0.463 236 F N 0.925 120.890 119.950 0.025 0.000 2.557 236 F HA 0.614 5.141 4.527 -0.000 0.000 0.336 236 F C -0.150 175.538 175.800 -0.187 0.000 1.058 236 F CA -1.196 56.737 58.000 -0.111 0.000 0.988 236 F CB 1.543 40.507 39.000 -0.060 0.000 1.275 236 F HN 0.211 nan 8.300 nan 0.000 0.488 237 K N 1.960 122.336 120.400 -0.041 0.000 2.613 237 K HA 0.440 4.759 4.320 -0.000 0.000 0.248 237 K C -3.055 173.411 176.600 -0.224 0.000 0.959 237 K CA -2.005 54.197 56.287 -0.142 0.000 0.855 237 K CB 1.822 34.289 32.500 -0.056 0.000 1.143 237 K HN 0.128 nan 8.250 nan 0.000 0.437 238 P HA 0.010 nan 4.420 nan 0.000 0.264 238 P C -0.299 177.020 177.300 0.032 0.000 1.193 238 P CA -0.010 62.966 63.100 -0.208 0.000 0.763 238 P CB 0.919 32.500 31.700 -0.199 0.000 0.810 239 Q N 1.350 121.251 119.800 0.169 0.000 2.316 239 Q HA 0.072 4.412 4.340 -0.000 0.000 0.235 239 Q C -0.015 176.135 176.000 0.249 0.000 0.863 239 Q CA 0.239 56.169 55.803 0.212 0.000 0.939 239 Q CB 0.043 28.967 28.738 0.309 0.000 1.108 239 Q HN 0.523 nan 8.270 nan 0.000 0.522 240 S N 0.808 116.701 115.700 0.322 0.000 3.590 240 S HA -0.224 4.245 4.470 -0.000 0.000 0.527 240 S C -0.178 174.671 174.600 0.414 0.000 0.745 240 S CA 0.380 58.788 58.200 0.346 0.000 1.392 240 S CB -1.740 61.608 63.200 0.246 0.000 0.906 240 S HN 0.451 nan 8.310 nan 0.000 0.760 241 F N -0.530 119.600 119.950 0.301 0.000 2.866 241 F HA -0.111 4.415 4.527 -0.001 0.000 0.254 241 F C 0.286 176.213 175.800 0.211 0.000 1.009 241 F CA 1.542 59.703 58.000 0.268 0.000 0.907 241 F CB -1.219 37.874 39.000 0.155 0.000 0.859 241 F HN 1.129 nan 8.300 nan 0.000 0.842 242 A N 3.313 126.189 122.820 0.093 0.000 2.356 242 A HA 0.877 5.197 4.320 -0.000 0.000 0.323 242 A C -2.307 175.115 177.584 -0.269 0.000 1.119 242 A CA -1.307 50.680 52.037 -0.084 0.000 0.790 242 A CB 1.152 20.183 19.000 0.052 0.000 1.273 242 A HN 0.201 nan 8.150 nan 0.000 0.452 243 P HA 0.141 nan 4.420 nan 0.000 0.269 243 P C -0.263 176.638 177.300 -0.664 0.000 1.215 243 P CA -0.001 62.858 63.100 -0.402 0.000 0.780 243 P CB 0.499 31.985 31.700 -0.357 0.000 0.898 244 V N 3.685 123.172 119.914 -0.711 0.000 2.434 244 V HA -0.025 4.094 4.120 -0.000 0.000 0.281 244 V C 1.033 176.817 176.094 -0.516 0.000 1.005 244 V CA 0.734 62.490 62.300 -0.907 0.000 1.089 244 V CB -1.161 30.390 31.823 -0.453 0.000 0.978 244 V HN 0.470 nan 8.190 nan 0.000 0.474 245 K N 3.646 123.848 120.400 -0.330 0.000 2.207 245 K HA 0.681 5.001 4.320 -0.000 0.000 0.255 245 K C 0.595 177.198 176.600 0.005 0.000 0.941 245 K CA -0.401 55.809 56.287 -0.128 0.000 0.825 245 K CB 2.349 34.817 32.500 -0.053 0.000 1.119 245 K HN 0.699 nan 8.250 nan 0.000 0.430 246 G N 0.174 108.949 108.800 -0.041 0.000 2.849 246 G HA2 0.358 4.317 3.960 -0.000 0.000 0.174 246 G HA3 0.358 4.317 3.960 -0.000 0.000 0.174 246 G C 0.700 175.596 174.900 -0.005 0.000 1.370 246 G CA 0.047 45.142 45.100 -0.010 0.000 1.040 246 G HN 0.560 nan 8.290 nan 0.000 0.582 247 A N -0.722 122.078 122.820 -0.033 0.000 1.969 247 A HA 0.096 4.416 4.320 -0.000 0.000 0.218 247 A C 2.375 179.956 177.584 -0.006 0.000 1.169 247 A CA 2.170 54.189 52.037 -0.030 0.000 0.635 247 A CB -0.523 18.442 19.000 -0.059 0.000 0.810 247 A HN 0.410 nan 8.150 nan 0.000 0.445 248 S N -1.105 114.592 115.700 -0.005 0.000 2.607 248 S HA 0.344 4.814 4.470 -0.000 0.000 0.224 248 S C 1.171 175.774 174.600 0.005 0.000 0.969 248 S CA 0.820 59.024 58.200 0.006 0.000 0.927 248 S CB -0.223 62.986 63.200 0.014 0.000 0.772 248 S HN 1.637 nan 8.310 nan 0.000 0.533 249 A N 0.185 123.004 122.820 -0.001 0.000 2.860 249 A HA -0.144 4.176 4.320 -0.000 0.000 0.267 249 A C 0.206 177.773 177.584 -0.028 0.000 1.421 249 A CA 0.541 52.577 52.037 -0.002 0.000 0.831 249 A CB -2.211 16.797 19.000 0.013 0.000 1.041 249 A HN 0.343 nan 8.150 nan 0.000 0.623 250 V N 1.245 121.128 119.914 -0.052 0.000 2.495 250 V HA 0.514 4.633 4.120 -0.000 0.000 0.298 250 V C -2.047 173.947 176.094 -0.167 0.000 1.031 250 V CA -1.539 60.712 62.300 -0.081 0.000 0.871 250 V CB 1.906 33.705 31.823 -0.041 0.000 0.988 250 V HN 0.376 nan 8.190 nan 0.000 0.432 251 P HA 0.072 nan 4.420 nan 0.000 0.261 251 P C -0.534 176.540 177.300 -0.376 0.000 1.203 251 P CA 0.219 63.074 63.100 -0.409 0.000 0.767 251 P CB 0.438 31.739 31.700 -0.665 0.000 0.785 252 L N 4.027 125.018 121.223 -0.386 0.000 2.380 252 L HA 0.243 4.583 4.340 -0.000 0.000 0.273 252 L C 0.679 177.425 176.870 -0.206 0.000 1.138 252 L CA -0.628 53.964 54.840 -0.412 0.000 0.832 252 L CB 0.624 42.126 42.059 -0.929 0.000 1.124 252 L HN 0.139 nan 8.230 nan 0.000 0.454 253 V N 1.732 121.637 119.914 -0.016 0.000 2.472 253 V HA 0.362 4.482 4.120 -0.000 0.000 0.290 253 V C 0.831 177.080 176.094 0.257 0.000 1.037 253 V CA -0.755 61.619 62.300 0.123 0.000 0.908 253 V CB 1.588 33.465 31.823 0.090 0.000 0.985 253 V HN 0.898 nan 8.190 nan 0.000 0.454 254 G N 3.279 112.201 108.800 0.205 0.000 2.192 254 G HA2 0.220 4.180 3.960 -0.000 0.000 0.258 254 G HA3 0.220 4.180 3.960 -0.000 0.000 0.258 254 G C 0.689 175.611 174.900 0.036 0.000 1.185 254 G CA 0.039 45.176 45.100 0.062 0.000 0.976 254 G HN 0.891 nan 8.290 nan 0.000 0.446 255 R N 0.146 120.653 120.500 0.011 0.000 3.875 255 R HA -0.266 4.074 4.340 -0.000 0.000 0.321 255 R C 1.274 177.602 176.300 0.047 0.000 1.196 255 R CA 1.015 57.112 56.100 -0.005 0.000 0.868 255 R CB -1.632 28.644 30.300 -0.041 0.000 1.333 255 R HN 0.826 nan 8.270 nan 0.000 0.522 256 A N -0.147 122.731 122.820 0.095 0.000 2.545 256 A HA 0.358 4.678 4.320 -0.000 0.000 0.263 256 A C 0.166 177.823 177.584 0.121 0.000 1.202 256 A CA 0.557 52.670 52.037 0.127 0.000 0.959 256 A CB 0.637 19.712 19.000 0.126 0.000 1.124 256 A HN 0.303 nan 8.150 nan 0.000 0.543 257 S N -0.743 115.021 115.700 0.108 0.000 2.556 257 S HA 0.757 5.227 4.470 -0.000 0.000 0.271 257 S C -0.755 173.914 174.600 0.114 0.000 1.135 257 S CA -0.093 58.160 58.200 0.087 0.000 0.858 257 S CB 1.543 64.763 63.200 0.034 0.000 1.114 257 S HN 1.363 nan 8.310 nan 0.000 0.468 258 V N -1.803 118.175 119.914 0.106 0.000 3.159 258 V HA 1.025 5.145 4.120 -0.000 0.000 0.308 258 V C -0.195 176.021 176.094 0.203 0.000 1.190 258 V CA -0.953 61.450 62.300 0.171 0.000 1.037 258 V CB 1.133 33.001 31.823 0.074 0.000 1.060 258 V HN 1.623 nan 8.190 nan 0.000 0.437 259 A N 1.861 124.842 122.820 0.268 0.000 2.306 259 A HA 0.974 5.294 4.320 -0.000 0.000 0.314 259 A C 0.248 177.938 177.584 0.176 0.000 1.164 259 A CA 0.242 52.364 52.037 0.141 0.000 0.822 259 A CB 0.813 19.793 19.000 -0.033 0.000 1.130 259 A HN 2.162 nan 8.150 nan 0.000 0.496 260 S N 0.565 116.347 115.700 0.137 0.000 2.705 260 S HA 0.569 5.039 4.470 -0.000 0.000 0.280 260 S C -1.294 173.327 174.600 0.036 0.000 1.174 260 S CA -0.723 57.577 58.200 0.167 0.000 0.823 260 S CB 1.382 64.829 63.200 0.412 0.000 1.162 260 S HN 0.579 nan 8.310 nan 0.000 0.487 261 D N 0.573 120.974 120.400 0.001 0.000 2.365 261 D HA 0.258 4.898 4.640 -0.000 0.000 0.237 261 D C 1.588 177.897 176.300 0.016 0.000 1.190 261 D CA -0.724 53.264 54.000 -0.019 0.000 0.867 261 D CB 0.813 41.583 40.800 -0.049 0.000 1.050 261 D HN 0.633 nan 8.370 nan 0.000 0.491 262 R N 1.900 122.406 120.500 0.011 0.000 2.200 262 R HA -0.170 4.169 4.340 -0.000 0.000 0.234 262 R C 1.422 177.727 176.300 0.009 0.000 1.127 262 R CA 1.596 57.708 56.100 0.019 0.000 0.989 262 R CB -0.515 29.788 30.300 0.006 0.000 0.869 262 R HN 0.360 nan 8.270 nan 0.000 0.459 263 S N 0.581 116.277 115.700 -0.007 0.000 2.387 263 S HA -0.014 4.455 4.470 -0.000 0.000 0.226 263 S C 1.931 176.515 174.600 -0.026 0.000 1.026 263 S CA 0.619 58.807 58.200 -0.020 0.000 0.972 263 S CB -0.037 63.147 63.200 -0.028 0.000 0.814 263 S HN 0.230 nan 8.310 nan 0.000 0.477 264 I N 1.051 121.613 120.570 -0.013 0.000 2.499 264 I HA 0.337 4.507 4.170 -0.000 0.000 0.243 264 I C 0.281 176.433 176.117 0.058 0.000 1.085 264 I CA 0.465 61.759 61.300 -0.010 0.000 1.422 264 I CB -0.876 37.118 38.000 -0.011 0.000 1.165 264 I HN 0.236 nan 8.210 nan 0.000 0.440 265 I N 3.679 124.318 120.570 0.115 0.000 2.388 265 I HA 0.258 4.428 4.170 -0.000 0.000 0.281 265 I C -2.276 173.931 176.117 0.150 0.000 1.046 265 I CA -1.901 59.523 61.300 0.207 0.000 1.187 265 I CB 0.733 38.950 38.000 0.361 0.000 1.351 265 I HN -0.023 nan 8.210 nan 0.000 0.472 266 P HA 0.177 nan 4.420 nan 0.000 0.272 266 P C -2.595 174.761 177.300 0.093 0.000 1.230 266 P CA -1.398 61.748 63.100 0.076 0.000 0.788 266 P CB -0.183 31.546 31.700 0.049 0.000 0.949 267 P HA 0.026 nan 4.420 nan 0.000 0.268 267 P C 0.838 178.199 177.300 0.102 0.000 1.205 267 P CA 0.895 64.045 63.100 0.082 0.000 0.771 267 P CB 0.051 31.787 31.700 0.059 0.000 0.858 268 G N 1.690 110.571 108.800 0.136 0.000 2.176 268 G HA2 -0.183 3.777 3.960 -0.000 0.000 0.232 268 G HA3 -0.183 3.777 3.960 -0.000 0.000 0.232 268 G C 0.192 175.233 174.900 0.234 0.000 0.986 268 G CA -0.088 45.135 45.100 0.205 0.000 0.643 268 G HN 0.626 nan 8.290 nan 0.000 0.522 269 T N 2.692 117.352 114.554 0.176 0.000 2.779 269 T HA 0.472 4.822 4.350 -0.000 0.000 0.296 269 T C 0.632 175.457 174.700 0.207 0.000 0.938 269 T CA 0.746 62.947 62.100 0.168 0.000 1.119 269 T CB 1.085 70.041 68.868 0.147 0.000 0.891 269 T HN 0.250 nan 8.240 nan 0.000 0.526 270 T N 5.490 120.198 114.554 0.257 0.000 2.814 270 T HA 0.399 4.749 4.350 -0.000 0.000 0.297 270 T C 0.030 174.825 174.700 0.159 0.000 0.956 270 T CA -0.309 61.972 62.100 0.302 0.000 1.123 270 T CB -0.005 69.100 68.868 0.395 0.000 0.902 270 T HN 0.341 nan 8.240 nan 0.000 0.528 271 L N 4.249 125.543 121.223 0.117 0.000 2.406 271 L HA 0.580 4.920 4.340 -0.000 0.000 0.272 271 L C -0.407 176.506 176.870 0.072 0.000 0.980 271 L CA -0.763 54.111 54.840 0.057 0.000 0.831 271 L CB 1.942 43.954 42.059 -0.079 0.000 1.253 271 L HN 0.583 nan 8.230 nan 0.000 0.406 272 I N 3.166 123.818 120.570 0.138 0.000 2.321 272 I HA 0.782 4.952 4.170 -0.000 0.000 0.291 272 I C -0.358 175.959 176.117 0.333 0.000 0.998 272 I CA -0.048 61.354 61.300 0.170 0.000 1.227 272 I CB 1.160 39.243 38.000 0.138 0.000 1.368 272 I HN 0.773 nan 8.210 nan 0.000 0.466 273 A N 6.585 129.562 122.820 0.261 0.000 2.515 273 A HA 0.568 4.888 4.320 -0.000 0.000 0.296 273 A C -1.020 176.709 177.584 0.241 0.000 1.094 273 A CA -0.645 51.586 52.037 0.324 0.000 0.718 273 A CB 1.546 20.722 19.000 0.293 0.000 1.307 273 A HN 0.640 nan 8.150 nan 0.000 0.408 274 E N 1.641 122.019 120.200 0.297 0.000 1.998 274 E HA 0.282 4.632 4.350 -0.000 0.000 0.257 274 E C -0.732 176.002 176.600 0.223 0.000 1.038 274 E CA -0.118 56.439 56.400 0.261 0.000 0.869 274 E CB 0.893 30.729 29.700 0.227 0.000 1.135 274 E HN 0.367 nan 8.360 nan 0.000 0.430 275 V N 6.061 125.999 119.914 0.040 0.000 2.439 275 V HA 0.079 4.198 4.120 -0.000 0.000 0.271 275 V C -1.774 174.416 176.094 0.160 0.000 1.040 275 V CA -1.327 60.899 62.300 -0.123 0.000 1.002 275 V CB 0.404 32.088 31.823 -0.231 0.000 1.000 275 V HN 0.371 nan 8.190 nan 0.000 0.477 276 P HA 0.118 nan 4.420 nan 0.000 0.267 276 P C -0.398 176.966 177.300 0.106 0.000 1.209 276 P CA 0.051 63.190 63.100 0.066 0.000 0.763 276 P CB 0.789 32.484 31.700 -0.009 0.000 0.816 277 L N 4.211 125.463 121.223 0.048 0.000 2.418 277 L HA 0.430 4.770 4.340 -0.000 0.000 0.265 277 L C 0.495 177.317 176.870 -0.079 0.000 1.143 277 L CA -0.671 54.164 54.840 -0.008 0.000 0.809 277 L CB 0.382 42.414 42.059 -0.044 0.000 1.124 277 L HN 0.323 nan 8.230 nan 0.000 0.456 278 L N -1.219 119.909 121.223 -0.159 0.000 2.505 278 L HA 0.505 4.845 4.340 -0.000 0.000 0.259 278 L C -0.797 175.925 176.870 -0.247 0.000 0.952 278 L CA -1.035 53.662 54.840 -0.239 0.000 0.840 278 L CB 1.230 43.059 42.059 -0.383 0.000 1.358 278 L HN 0.569 nan 8.230 nan 0.000 0.409 279 D N 0.239 120.477 120.400 -0.269 0.000 2.356 279 D HA 0.152 4.792 4.640 -0.000 0.000 0.258 279 D C 0.375 176.482 176.300 -0.322 0.000 1.279 279 D CA -0.084 53.771 54.000 -0.243 0.000 1.016 279 D CB 0.308 40.980 40.800 -0.213 0.000 1.107 279 D HN 0.660 nan 8.370 nan 0.000 0.544 280 N N -0.997 117.567 118.700 -0.225 0.000 2.289 280 N HA -0.103 4.636 4.740 -0.000 0.000 0.184 280 N C 0.571 175.881 175.510 -0.333 0.000 1.016 280 N CA 0.703 53.654 53.050 -0.165 0.000 0.872 280 N CB -0.221 38.223 38.487 -0.071 0.000 0.973 280 N HN 0.307 nan 8.380 nan 0.000 0.433 281 N N -0.160 118.225 118.700 -0.525 0.000 2.322 281 N HA 0.096 4.836 4.740 -0.000 0.000 0.194 281 N C 0.821 175.369 175.510 -1.604 0.000 1.126 281 N CA 0.594 53.191 53.050 -0.756 0.000 0.845 281 N CB 0.577 38.846 38.487 -0.364 0.000 0.976 281 N HN 0.281 nan 8.380 nan 0.000 0.475 282 G N 1.487 109.210 108.800 -1.795 0.000 2.168 282 G HA2 -0.335 3.625 3.960 -0.000 0.000 0.257 282 G HA3 -0.335 3.625 3.960 -0.000 0.000 0.257 282 G C 0.170 174.738 174.900 -0.553 0.000 0.997 282 G CA 0.421 44.596 45.100 -1.542 0.000 0.708 282 G HN 0.433 nan 8.290 nan 0.000 0.520 283 K N -0.099 120.049 120.400 -0.420 0.000 2.276 283 K HA 0.468 4.788 4.320 -0.000 0.000 0.283 283 K C -0.043 176.525 176.600 -0.053 0.000 1.044 283 K CA -1.028 55.170 56.287 -0.148 0.000 0.944 283 K CB 0.151 32.561 32.500 -0.150 0.000 1.012 283 K HN 0.037 nan 8.250 nan 0.000 0.472 284 F N 5.986 125.898 119.950 -0.062 0.000 2.487 284 F HA 0.033 4.560 4.527 -0.000 0.000 0.364 284 F C 0.888 176.637 175.800 -0.084 0.000 1.126 284 F CA -0.511 57.451 58.000 -0.063 0.000 1.135 284 F CB 0.043 39.077 39.000 0.058 0.000 1.127 284 F HN 0.681 nan 8.300 nan 0.000 0.559 285 N N 3.275 121.649 118.700 -0.543 0.000 2.270 285 N HA 0.083 4.822 4.740 -0.000 0.000 0.181 285 N C 1.477 176.561 175.510 -0.711 0.000 1.016 285 N CA 1.264 54.016 53.050 -0.497 0.000 0.870 285 N CB -0.380 37.907 38.487 -0.333 0.000 0.979 285 N HN 0.766 nan 8.380 nan 0.000 0.431 286 G N -1.200 106.758 108.800 -1.404 0.000 2.421 286 G HA2 -0.195 3.764 3.960 -0.000 0.000 0.188 286 G HA3 -0.195 3.764 3.960 -0.000 0.000 0.188 286 G C -0.336 174.221 174.900 -0.572 0.000 1.001 286 G CA 0.066 44.527 45.100 -1.066 0.000 0.693 286 G HN 0.662 nan 8.290 nan 0.000 0.479 287 Q N -0.099 119.418 119.800 -0.473 0.000 2.193 287 Q HA 0.790 5.130 4.340 -0.000 0.000 0.246 287 Q C -0.549 175.355 176.000 -0.159 0.000 0.959 287 Q CA -0.924 54.799 55.803 -0.133 0.000 0.904 287 Q CB 1.488 30.186 28.738 -0.067 0.000 1.238 287 Q HN 0.327 nan 8.270 nan 0.000 0.469 288 Y N -0.801 119.575 120.300 0.127 0.000 2.772 288 Y HA 0.519 5.068 4.550 -0.000 0.000 0.324 288 Y C -0.497 175.460 175.900 0.096 0.000 1.169 288 Y CA -1.069 57.128 58.100 0.161 0.000 1.198 288 Y CB 1.896 40.471 38.460 0.192 0.000 1.402 288 Y HN 0.755 nan 8.280 nan 0.000 0.577 289 E N 0.762 121.126 120.200 0.274 0.000 2.291 289 E HA 0.355 4.705 4.350 -0.000 0.000 0.276 289 E C -2.177 174.497 176.600 0.123 0.000 0.896 289 E CA -0.835 55.651 56.400 0.144 0.000 0.774 289 E CB 1.672 31.424 29.700 0.088 0.000 1.227 289 E HN 0.493 nan 8.360 nan 0.000 0.413 290 L N 4.787 126.064 121.223 0.090 0.000 2.278 290 L HA 0.440 4.780 4.340 -0.000 0.000 0.287 290 L C -0.769 176.123 176.870 0.037 0.000 1.072 290 L CA 0.379 55.264 54.840 0.075 0.000 0.819 290 L CB 0.269 42.359 42.059 0.051 0.000 1.176 290 L HN 0.518 nan 8.230 nan 0.000 0.435 291 R N 4.588 125.112 120.500 0.039 0.000 2.686 291 R HA 0.613 4.953 4.340 -0.000 0.000 0.283 291 R C -1.119 175.184 176.300 0.005 0.000 0.978 291 R CA -0.916 55.190 56.100 0.011 0.000 0.897 291 R CB 1.998 32.297 30.300 -0.002 0.000 1.192 291 R HN 0.558 nan 8.270 nan 0.000 0.457 295 A N 4.684 127.552 122.820 0.080 0.000 2.438 295 A HA 0.711 5.031 4.320 -0.000 0.000 0.280 295 A C 0.188 177.820 177.584 0.081 0.000 1.160 295 A CA 0.294 52.379 52.037 0.081 0.000 0.821 295 A CB -0.214 18.855 19.000 0.115 0.000 1.101 295 A HN 0.938 nan 8.150 nan 0.000 0.515 296 L N 1.751 123.010 121.223 0.060 0.000 3.439 296 L HA 0.338 4.678 4.340 -0.000 0.000 0.313 296 L C -0.427 176.452 176.870 0.015 0.000 1.292 296 L CA 0.001 54.860 54.840 0.032 0.000 1.020 296 L CB 0.376 42.436 42.059 0.002 0.000 1.424 296 L HN 0.690 nan 8.230 nan 0.000 0.612 297 D N -0.151 120.267 120.400 0.030 0.000 2.639 297 D HA 0.544 5.183 4.640 -0.000 0.000 0.271 297 D C -1.081 175.202 176.300 -0.028 0.000 1.254 297 D CA -0.170 53.828 54.000 -0.003 0.000 0.810 297 D CB 2.810 43.628 40.800 0.030 0.000 1.351 297 D HN -0.158 nan 8.370 nan 0.000 0.427 298 V N -1.783 118.071 119.914 -0.101 0.000 3.164 298 V HA 1.104 5.224 4.120 -0.000 0.000 0.313 298 V C -0.067 175.892 176.094 -0.225 0.000 1.188 298 V CA -0.318 61.906 62.300 -0.126 0.000 1.058 298 V CB 1.541 33.298 31.823 -0.109 0.000 1.110 298 V HN 0.783 nan 8.190 nan 0.000 0.453 299 G N -0.956 107.718 108.800 -0.210 0.000 2.742 299 G HA2 0.555 4.514 3.960 -0.000 0.000 0.296 299 G HA3 0.555 4.514 3.960 -0.000 0.000 0.296 299 G C 0.353 175.141 174.900 -0.187 0.000 1.436 299 G CA -0.022 44.923 45.100 -0.258 0.000 0.928 299 G HN 1.315 nan 8.290 nan 0.000 0.520 300 G N 0.071 108.753 108.800 -0.197 0.000 2.422 300 G HA2 0.228 4.188 3.960 -0.000 0.000 0.218 300 G HA3 0.228 4.188 3.960 -0.000 0.000 0.218 300 G C 1.404 176.253 174.900 -0.085 0.000 1.140 300 G CA 1.768 46.791 45.100 -0.128 0.000 0.775 300 G HN 1.352 nan 8.290 nan 0.000 0.545 301 A N -0.070 122.691 122.820 -0.098 0.000 2.387 301 A HA 0.482 4.802 4.320 -0.000 0.000 0.234 301 A C 0.429 178.042 177.584 0.048 0.000 1.253 301 A CA -0.188 51.837 52.037 -0.020 0.000 0.894 301 A CB 0.208 19.195 19.000 -0.021 0.000 0.963 301 A HN 0.180 nan 8.150 nan 0.000 0.508 302 I N 1.727 122.282 120.570 -0.025 0.000 2.316 302 I HA 0.331 4.501 4.170 -0.000 0.000 0.286 302 I C -0.691 175.406 176.117 -0.033 0.000 1.107 302 I CA -0.060 61.216 61.300 -0.041 0.000 1.219 302 I CB -0.090 37.802 38.000 -0.181 0.000 1.455 302 I HN 0.023 nan 8.210 nan 0.000 0.498 303 K N 3.118 123.531 120.400 0.022 0.000 2.375 303 K HA 0.738 5.058 4.320 -0.000 0.000 0.249 303 K C 0.552 177.133 176.600 -0.031 0.000 0.942 303 K CA -0.327 55.950 56.287 -0.018 0.000 0.806 303 K CB 2.500 34.993 32.500 -0.012 0.000 1.227 303 K HN 0.648 nan 8.250 nan 0.000 0.430 304 G N 2.037 110.802 108.800 -0.059 0.000 2.547 304 G HA2 -0.281 3.678 3.960 -0.000 0.000 0.271 304 G HA3 -0.281 3.678 3.960 -0.000 0.000 0.271 304 G C -0.612 174.201 174.900 -0.146 0.000 1.209 304 G CA -0.322 44.733 45.100 -0.074 0.000 0.959 304 G HN 0.504 nan 8.290 nan 0.000 0.563 305 Q N 1.802 121.523 119.800 -0.131 0.000 3.004 305 Q HA 0.322 4.662 4.340 -0.000 0.000 0.256 305 Q C 0.011 175.858 176.000 -0.255 0.000 1.387 305 Q CA 0.585 56.260 55.803 -0.213 0.000 0.962 305 Q CB -0.044 28.638 28.738 -0.093 0.000 1.676 305 Q HN 0.690 nan 8.270 nan 0.000 0.568 306 H N 0.560 119.271 119.070 -0.599 0.000 3.029 306 H HA 0.496 5.052 4.556 -0.000 0.000 0.358 306 H C -1.854 173.082 175.328 -0.654 0.000 1.129 306 H CA -0.945 54.788 56.048 -0.524 0.000 1.230 306 H CB 0.663 30.266 29.762 -0.266 0.000 1.827 306 H HN 0.069 nan 8.280 nan 0.000 0.530 307 F N 2.033 121.759 119.950 -0.373 0.000 2.563 307 F HA 0.716 5.243 4.527 -0.000 0.000 0.316 307 F C -0.147 175.500 175.800 -0.256 0.000 1.076 307 F CA -0.576 57.253 58.000 -0.285 0.000 0.921 307 F CB 2.270 41.224 39.000 -0.077 0.000 1.209 307 F HN 0.690 nan 8.300 nan 0.000 0.462 308 A N 4.017 126.913 122.820 0.127 0.000 2.399 308 A HA 0.655 4.975 4.320 -0.000 0.000 0.327 308 A C -0.498 177.327 177.584 0.401 0.000 1.367 308 A CA -0.502 51.663 52.037 0.213 0.000 0.842 308 A CB -0.414 18.638 19.000 0.086 0.000 1.142 308 A HN 0.695 nan 8.150 nan 0.000 0.495 309 I N 2.578 123.312 120.570 0.274 0.000 2.581 309 I HA -0.046 4.124 4.170 -0.000 0.000 0.285 309 I C 0.011 176.127 176.117 -0.002 0.000 1.129 309 I CA -0.000 61.369 61.300 0.116 0.000 1.397 309 I CB 0.215 38.159 38.000 -0.094 0.000 1.399 309 I HN 0.675 nan 8.210 nan 0.000 0.537 310 Y N 7.557 127.730 120.300 -0.212 0.000 2.531 310 Y HA 0.024 4.574 4.550 -0.000 0.000 0.347 310 Y C 1.291 177.025 175.900 -0.275 0.000 1.024 310 Y CA -0.066 57.711 58.100 -0.539 0.000 1.306 310 Y CB 0.451 38.656 38.460 -0.425 0.000 1.149 310 Y HN 0.561 nan 8.280 nan 0.000 0.527 311 Q N 4.516 123.926 119.800 -0.650 0.000 2.096 311 Q HA 0.208 4.548 4.340 -0.000 0.000 0.197 311 Q C 1.043 176.716 176.000 -0.545 0.000 0.964 311 Q CA 1.170 56.706 55.803 -0.445 0.000 0.838 311 Q CB 0.010 28.596 28.738 -0.254 0.000 0.906 311 Q HN 1.034 nan 8.270 nan 0.000 0.444 312 G N -0.297 107.944 108.800 -0.931 0.000 2.347 312 G HA2 0.138 4.098 3.960 -0.000 0.000 0.224 312 G HA3 0.138 4.098 3.960 -0.000 0.000 0.224 312 G C -1.512 173.227 174.900 -0.268 0.000 1.318 312 G CA -0.768 43.977 45.100 -0.593 0.000 1.016 312 G HN 0.057 nan 8.290 nan 0.000 0.469 313 I N 1.360 121.916 120.570 -0.024 0.000 2.465 313 I HA 0.680 4.849 4.170 -0.000 0.000 0.291 313 I C 0.667 176.846 176.117 0.103 0.000 1.014 313 I CA 0.185 61.556 61.300 0.118 0.000 1.093 313 I CB 1.493 39.592 38.000 0.165 0.000 1.267 313 I HN 1.972 nan 8.210 nan 0.000 0.431 314 G N 5.977 114.884 108.800 0.178 0.000 2.462 314 G HA2 -0.088 3.872 3.960 -0.000 0.000 0.685 314 G HA3 -0.088 3.872 3.960 -0.000 0.000 0.685 314 G C -2.852 172.067 174.900 0.032 0.000 1.295 314 G CA -0.888 44.272 45.100 0.100 0.000 0.941 314 G HN 0.407 nan 8.290 nan 0.000 0.554 315 P HA 0.027 nan 4.420 nan 0.000 0.214 315 P C 1.610 178.500 177.300 -0.683 0.000 1.162 315 P CA 1.901 64.801 63.100 -0.333 0.000 0.879 315 P CB 0.009 31.623 31.700 -0.144 0.000 0.786 316 E N -0.411 119.598 120.200 -0.317 0.000 2.160 316 E HA -0.175 4.175 4.350 -0.000 0.000 0.195 316 E C 1.991 178.462 176.600 -0.215 0.000 0.991 316 E CA 1.270 57.566 56.400 -0.174 0.000 0.810 316 E CB -0.529 29.154 29.700 -0.028 0.000 0.742 316 E HN 0.185 nan 8.360 nan 0.000 0.466 317 A N 0.873 123.540 122.820 -0.256 0.000 2.016 317 A HA 0.018 4.337 4.320 -0.000 0.000 0.217 317 A C 2.317 179.568 177.584 -0.554 0.000 1.162 317 A CA 1.260 53.138 52.037 -0.264 0.000 0.662 317 A CB -0.511 18.397 19.000 -0.154 0.000 0.812 317 A HN 0.336 nan 8.150 nan 0.000 0.450 318 G N -1.363 106.824 108.800 -1.022 0.000 2.408 318 G HA2 -0.115 3.845 3.960 -0.000 0.000 0.215 318 G HA3 -0.115 3.845 3.960 -0.000 0.000 0.215 318 G C 1.427 175.931 174.900 -0.660 0.000 1.156 318 G CA 0.847 44.963 45.100 -1.640 0.000 0.793 318 G HN 0.590 nan 8.290 nan 0.000 0.535 319 H N 0.279 119.154 119.070 -0.326 0.000 2.353 319 H HA 0.002 4.558 4.556 -0.000 0.000 0.300 319 H C 2.480 177.787 175.328 -0.035 0.000 1.090 319 H CA 1.349 57.307 56.048 -0.150 0.000 1.327 319 H CB -0.240 29.526 29.762 0.006 0.000 1.383 319 H HN 0.329 nan 8.280 nan 0.000 0.508 320 R N 0.652 121.235 120.500 0.138 0.000 2.115 320 R HA -0.016 4.323 4.340 -0.000 0.000 0.230 320 R C 2.222 178.694 176.300 0.287 0.000 1.111 320 R CA 0.977 57.229 56.100 0.253 0.000 0.976 320 R CB 0.008 30.401 30.300 0.154 0.000 0.870 320 R HN 0.275 nan 8.270 nan 0.000 0.445 321 A N -0.230 122.634 122.820 0.073 0.000 1.970 321 A HA 0.062 4.382 4.320 -0.000 0.000 0.216 321 A C 2.213 179.882 177.584 0.142 0.000 1.170 321 A CA 1.108 53.227 52.037 0.136 0.000 0.645 321 A CB -0.695 18.323 19.000 0.029 0.000 0.816 321 A HN 0.512 nan 8.150 nan 0.000 0.447 322 G N -1.365 107.389 108.800 -0.076 0.000 2.470 322 G HA2 -0.193 3.767 3.960 -0.000 0.000 0.220 322 G HA3 -0.193 3.767 3.960 -0.000 0.000 0.220 322 G C 1.300 176.102 174.900 -0.164 0.000 1.121 322 G CA 0.821 45.813 45.100 -0.180 0.000 0.766 322 G HN 0.706 nan 8.290 nan 0.000 0.553 323 W N -0.818 120.540 121.300 0.098 0.000 2.523 323 W HA 0.305 4.964 4.660 -0.000 0.000 0.278 323 W C 0.239 176.813 176.519 0.091 0.000 1.236 323 W CA -0.831 56.540 57.345 0.044 0.000 1.306 323 W CB -0.131 29.269 29.460 -0.100 0.000 1.101 323 W HN -0.044 nan 8.180 nan 0.000 0.577 324 Y N 2.922 123.425 120.300 0.339 0.000 2.828 324 Y HA -0.076 4.474 4.550 -0.001 0.000 0.359 324 Y C 1.067 177.175 175.900 0.348 0.000 1.258 324 Y CA 0.776 59.065 58.100 0.314 0.000 1.652 324 Y CB -0.531 38.063 38.460 0.223 0.000 1.232 324 Y HN -0.033 nan 8.280 nan 0.000 0.513 325 N N 1.773 120.829 118.700 0.594 0.000 2.453 325 N HA 0.024 4.764 4.740 -0.000 0.000 0.267 325 N C -0.830 174.745 175.510 0.107 0.000 1.482 325 N CA -0.083 53.130 53.050 0.273 0.000 0.841 325 N CB -0.184 38.387 38.487 0.141 0.000 1.408 325 N HN 0.522 nan 8.380 nan 0.000 0.490 326 H N -0.892 118.238 119.070 0.099 0.000 2.645 326 H HA 0.530 5.085 4.556 -0.000 0.000 0.308 326 H C -0.545 174.754 175.328 -0.050 0.000 1.495 326 H CA 0.144 56.220 56.048 0.048 0.000 1.518 326 H CB 0.459 30.270 29.762 0.081 0.000 1.752 326 H HN -0.005 nan 8.280 nan 0.000 0.797 327 Y N -1.789 118.730 120.300 0.365 0.000 2.662 327 Y HA 0.648 5.197 4.550 -0.000 0.000 0.335 327 Y C 0.576 176.809 175.900 0.554 0.000 1.066 327 Y CA -0.448 57.882 58.100 0.383 0.000 1.116 327 Y CB 2.200 40.768 38.460 0.180 0.000 1.308 327 Y HN 0.876 nan 8.280 nan 0.000 0.502 328 G N 0.416 109.672 108.800 0.761 0.000 2.338 328 G HA2 0.500 4.459 3.960 -0.000 0.000 0.295 328 G HA3 0.500 4.459 3.960 -0.000 0.000 0.295 328 G C -2.071 173.141 174.900 0.520 0.000 1.461 328 G CA -1.385 44.125 45.100 0.683 0.000 0.817 328 G HN 0.428 nan 8.290 nan 0.000 0.556 329 R N -1.352 119.311 120.500 0.272 0.000 2.500 329 R HA 0.771 5.111 4.340 -0.000 0.000 0.275 329 R C -0.351 175.885 176.300 -0.107 0.000 1.051 329 R CA -0.635 55.425 56.100 -0.068 0.000 1.088 329 R CB 1.898 31.995 30.300 -0.339 0.000 1.063 329 R HN 0.758 nan 8.270 nan 0.000 0.511 330 V N 2.384 122.040 119.914 -0.430 0.000 2.851 330 V HA 0.518 4.638 4.120 -0.000 0.000 0.307 330 V C -1.775 174.091 176.094 -0.379 0.000 1.129 330 V CA -0.612 61.607 62.300 -0.134 0.000 0.932 330 V CB 1.607 33.576 31.823 0.244 0.000 1.024 330 V HN 0.701 nan 8.190 nan 0.000 0.426 331 W N 5.448 126.782 121.300 0.058 0.000 2.471 331 W HA 0.518 5.178 4.660 -0.000 0.000 0.318 331 W C -0.599 175.892 176.519 -0.045 0.000 1.034 331 W CA -0.815 56.519 57.345 -0.018 0.000 1.224 331 W CB 2.044 31.473 29.460 -0.052 0.000 1.335 331 W HN 0.410 nan 8.180 nan 0.000 0.452 332 V N 5.618 125.555 119.914 0.037 0.000 2.397 332 V HA 0.031 4.151 4.120 -0.000 0.000 0.262 332 V C 0.522 176.673 176.094 0.094 0.000 1.047 332 V CA -0.094 62.170 62.300 -0.060 0.000 1.003 332 V CB -0.057 31.463 31.823 -0.506 0.000 1.037 332 V HN 0.290 nan 8.190 nan 0.000 0.480 333 L N 6.808 128.092 121.223 0.101 0.000 2.361 333 L HA 0.424 4.764 4.340 -0.000 0.000 0.278 333 L C 0.282 177.223 176.870 0.119 0.000 1.113 333 L CA 0.131 55.033 54.840 0.104 0.000 0.849 333 L CB 0.257 42.337 42.059 0.036 0.000 1.155 333 L HN 0.594 nan 8.230 nan 0.000 0.452 334 K N 1.589 122.098 120.400 0.183 0.000 2.426 334 K HA 0.488 4.808 4.320 -0.000 0.000 0.251 334 K C -0.434 176.253 176.600 0.146 0.000 0.941 334 K CA -0.794 55.583 56.287 0.149 0.000 0.808 334 K CB 2.502 35.096 32.500 0.157 0.000 1.265 334 K HN 0.577 nan 8.250 nan 0.000 0.432 335 T N -1.398 113.207 114.554 0.086 0.000 2.922 335 T HA 0.546 4.896 4.350 -0.000 0.000 0.285 335 T C 0.251 174.991 174.700 0.067 0.000 1.005 335 T CA -0.996 61.142 62.100 0.063 0.000 1.061 335 T CB 1.400 70.291 68.868 0.038 0.000 1.007 335 T HN 0.574 nan 8.240 nan 0.000 0.502 336 A N 3.914 126.758 122.820 0.039 0.000 2.454 336 A HA 0.538 4.858 4.320 -0.000 0.000 0.260 336 A C -0.772 176.820 177.584 0.013 0.000 1.106 336 A CA -1.149 50.908 52.037 0.032 0.000 0.780 336 A CB -0.945 18.054 19.000 -0.002 0.000 1.044 336 A HN 0.888 nan 8.150 nan 0.000 0.498 337 P HA 0.000 nan 4.420 nan 0.000 0.216 337 P CA 0.000 63.104 63.100 0.006 0.000 0.800 337 P CB 0.000 31.710 31.700 0.017 0.000 0.726