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 2nli_1_B DATA FIRST_RESID 7 DATA SEQUENCE EYNAPSEIKY IDVVNTYDLE EEASKVVPHG GFNYIAGASG DEWTKRANDR DATA SEQUENCE AWKHKLLYPR LAQDVEAPDT STEILGHKIK APFIMAPIAA HGLAHTTKEA DATA SEQUENCE GTARAVSEFG TIMSISAYSG ATFEEISEGL NGGPRWFQIY MAKDDQQNRD DATA SEQUENCE ILDEAKSDGA TAIILTADSX XXXXXXXXXX XXXXXXXXXX XXXXXXXXXX DATA SEQUENCE XXXXXXXXXX XSKQKISPRD IEEIAGHSGL PVFVKGIQHP EDADMAIKRG DATA SEQUENCE ASGIWVSNHG ARQLYEAPGS FDTLPAIAER VNKRVPIVFD SGVRRGEHVA DATA SEQUENCE KALASGADVV ALGRPVLFGL ALGGWQGAYS VLDYFQKDLT RVMQLTGSQN DATA SEQUENCE VEDLKGLDLF DNPYGYEY 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 7 E HA 0.000 nan 4.350 nan 0.000 0.291 7 E C 0.000 176.658 176.600 0.097 0.000 1.382 7 E CA 0.000 56.443 56.400 0.072 0.000 0.976 7 E CB 0.000 29.728 29.700 0.046 0.000 0.812 8 Y N 2.396 122.698 120.300 0.003 0.000 2.383 8 Y HA 0.326 4.879 4.550 0.005 0.000 0.344 8 Y C -0.097 175.807 175.900 0.007 0.000 0.986 8 Y CA -0.377 57.728 58.100 0.009 0.000 1.175 8 Y CB 0.604 39.068 38.460 0.007 0.000 1.152 8 Y HN 0.429 nan 8.280 nan 0.000 0.511 9 N N 5.086 123.599 118.700 -0.311 0.000 3.083 9 N HA 0.324 5.068 4.740 0.005 0.000 0.260 9 N C -0.900 174.465 175.510 -0.241 0.000 1.163 9 N CA -0.161 52.773 53.050 -0.192 0.000 1.060 9 N CB -0.058 38.335 38.487 -0.156 0.000 1.345 9 N HN 0.687 nan 8.380 nan 0.000 0.515 10 A N 2.709 125.497 122.820 -0.054 0.000 2.386 10 A HA 0.452 4.776 4.320 0.005 0.000 0.248 10 A C -2.044 175.513 177.584 -0.045 0.000 1.082 10 A CA -0.954 51.114 52.037 0.052 0.000 0.789 10 A CB -0.184 18.980 19.000 0.273 0.000 1.025 10 A HN 0.479 nan 8.150 nan 0.000 0.490 11 P HA 0.083 nan 4.420 nan 0.000 0.268 11 P C 0.499 177.568 177.300 -0.386 0.000 1.208 11 P CA 0.532 63.572 63.100 -0.100 0.000 0.777 11 P CB 0.724 32.448 31.700 0.040 0.000 0.875 12 S N -1.257 114.251 115.700 -0.319 0.000 2.787 12 S HA 0.076 4.550 4.470 0.005 0.000 0.255 12 S C 0.303 174.871 174.600 -0.054 0.000 1.051 12 S CA -0.500 57.449 58.200 -0.419 0.000 1.124 12 S CB -0.540 62.551 63.200 -0.182 0.000 1.104 12 S HN 0.569 nan 8.310 nan 0.000 0.623 13 E N 1.774 122.017 120.200 0.071 0.000 2.383 13 E HA 0.489 4.843 4.350 0.005 0.000 0.264 13 E C -0.787 175.927 176.600 0.191 0.000 1.050 13 E CA -0.603 55.864 56.400 0.111 0.000 0.896 13 E CB 0.591 30.319 29.700 0.046 0.000 0.982 13 E HN 0.431 nan 8.360 nan 0.000 0.424 14 I N 2.919 123.519 120.570 0.050 0.000 2.382 14 I HA 0.337 4.511 4.170 0.005 0.000 0.286 14 I C -0.488 175.502 176.117 -0.212 0.000 1.002 14 I CA -0.700 60.535 61.300 -0.108 0.000 1.135 14 I CB 1.039 38.976 38.000 -0.105 0.000 1.288 14 I HN 0.658 nan 8.210 nan 0.000 0.448 15 K N 4.487 124.701 120.400 -0.309 0.000 2.587 15 K HA 0.444 4.767 4.320 0.005 0.000 0.276 15 K C -1.684 174.696 176.600 -0.366 0.000 0.956 15 K CA -1.008 55.107 56.287 -0.286 0.000 0.857 15 K CB 1.199 33.638 32.500 -0.101 0.000 1.431 15 K HN 0.149 nan 8.250 nan 0.000 0.420 16 Y N 1.807 122.003 120.300 -0.172 0.000 2.457 16 Y HA 0.269 4.822 4.550 0.005 0.000 0.341 16 Y C 0.813 176.676 175.900 -0.061 0.000 1.240 16 Y CA -0.161 57.870 58.100 -0.115 0.000 1.437 16 Y CB 0.595 39.000 38.460 -0.091 0.000 1.328 16 Y HN 0.520 nan 8.280 nan 0.000 0.588 17 I N -1.086 119.560 120.570 0.127 0.000 2.689 17 I HA 0.484 4.657 4.170 0.005 0.000 0.299 17 I C -1.146 175.008 176.117 0.062 0.000 1.059 17 I CA -1.246 60.091 61.300 0.060 0.000 1.055 17 I CB 2.197 40.205 38.000 0.014 0.000 1.243 17 I HN 0.343 nan 8.210 nan 0.000 0.425 18 D N 4.861 125.278 120.400 0.027 0.000 2.402 18 D HA 0.268 4.912 4.640 0.005 0.000 0.235 18 D C -0.564 175.721 176.300 -0.025 0.000 1.226 18 D CA -0.069 53.940 54.000 0.015 0.000 0.918 18 D CB 0.880 41.684 40.800 0.006 0.000 1.043 18 D HN 0.384 nan 8.370 nan 0.000 0.506 19 V N 5.417 125.309 119.914 -0.037 0.000 2.389 19 V HA 0.064 4.187 4.120 0.005 0.000 0.264 19 V C 1.638 177.616 176.094 -0.194 0.000 1.049 19 V CA -0.323 61.873 62.300 -0.173 0.000 0.932 19 V CB 0.901 32.565 31.823 -0.265 0.000 1.011 19 V HN 0.541 nan 8.190 nan 0.000 0.475 20 V N 1.918 121.709 119.914 -0.206 0.000 2.685 20 V HA 0.283 4.406 4.120 0.005 0.000 0.244 20 V C 0.638 176.592 176.094 -0.233 0.000 1.054 20 V CA 0.849 63.075 62.300 -0.124 0.000 1.076 20 V CB -0.305 31.480 31.823 -0.063 0.000 0.725 20 V HN 0.925 nan 8.190 nan 0.000 0.467 21 N N -0.323 118.147 118.700 -0.384 0.000 2.591 21 N HA 0.124 4.868 4.740 0.005 0.000 0.263 21 N C 0.370 175.593 175.510 -0.480 0.000 1.308 21 N CA 0.327 53.108 53.050 -0.448 0.000 0.837 21 N CB 1.664 40.103 38.487 -0.080 0.000 1.548 21 N HN 0.177 nan 8.380 nan 0.000 0.493 22 T N -2.643 111.606 114.554 -0.509 0.000 3.067 22 T HA 0.023 4.376 4.350 0.005 0.000 0.261 22 T C 1.227 175.785 174.700 -0.236 0.000 1.110 22 T CA 0.619 62.475 62.100 -0.406 0.000 1.113 22 T CB -0.642 67.984 68.868 -0.404 0.000 0.917 22 T HN 0.508 nan 8.240 nan 0.000 0.499 23 Y N 2.373 122.624 120.300 -0.082 0.000 2.181 23 Y HA -0.037 4.517 4.550 0.007 0.000 0.288 23 Y C 2.322 178.183 175.900 -0.065 0.000 1.146 23 Y CA 1.216 59.299 58.100 -0.028 0.000 1.164 23 Y CB -0.452 37.999 38.460 -0.015 0.000 0.982 23 Y HN 0.203 nan 8.280 nan 0.000 0.515 24 D N -0.013 120.420 120.400 0.055 0.000 2.309 24 D HA -0.122 4.521 4.640 0.005 0.000 0.212 24 D C 2.004 178.254 176.300 -0.084 0.000 0.968 24 D CA 0.863 54.849 54.000 -0.024 0.000 0.882 24 D CB -0.287 40.488 40.800 -0.042 0.000 0.918 24 D HN 0.356 nan 8.370 nan 0.000 0.503 25 L N 0.448 121.612 121.223 -0.098 0.000 2.141 25 L HA -0.121 4.223 4.340 0.005 0.000 0.209 25 L C 2.404 179.082 176.870 -0.320 0.000 1.094 25 L CA 0.890 55.665 54.840 -0.109 0.000 0.763 25 L CB -0.271 41.798 42.059 0.017 0.000 0.908 25 L HN 0.022 nan 8.230 nan 0.000 0.437 26 E N 0.596 120.516 120.200 -0.466 0.000 2.031 26 E HA -0.296 4.057 4.350 0.005 0.000 0.193 26 E C 2.121 178.499 176.600 -0.370 0.000 0.994 26 E CA 1.570 57.460 56.400 -0.851 0.000 0.800 26 E CB 0.015 29.465 29.700 -0.417 0.000 0.752 26 E HN 0.442 nan 8.360 nan 0.000 0.447 27 E N 0.150 120.229 120.200 -0.202 0.000 2.072 27 E HA -0.232 4.121 4.350 0.005 0.000 0.191 27 E C 1.916 178.388 176.600 -0.213 0.000 0.985 27 E CA 1.259 57.554 56.400 -0.176 0.000 0.801 27 E CB 0.050 29.691 29.700 -0.099 0.000 0.750 27 E HN 0.324 nan 8.360 nan 0.000 0.452 28 E N 0.225 120.323 120.200 -0.170 0.000 2.077 28 E HA -0.189 4.164 4.350 0.005 0.000 0.193 28 E C 2.029 178.544 176.600 -0.141 0.000 0.989 28 E CA 1.065 57.385 56.400 -0.133 0.000 0.800 28 E CB -0.158 29.487 29.700 -0.091 0.000 0.746 28 E HN 0.342 nan 8.360 nan 0.000 0.452 29 A N 1.321 124.050 122.820 -0.151 0.000 1.972 29 A HA -0.198 4.125 4.320 0.005 0.000 0.219 29 A C 2.275 179.742 177.584 -0.195 0.000 1.169 29 A CA 1.742 53.752 52.037 -0.045 0.000 0.635 29 A CB -0.649 18.420 19.000 0.116 0.000 0.810 29 A HN 0.330 nan 8.150 nan 0.000 0.446 30 S N -0.320 115.020 115.700 -0.601 0.000 2.469 30 S HA -0.113 4.361 4.470 0.005 0.000 0.238 30 S C 1.565 175.868 174.600 -0.494 0.000 0.998 30 S CA 1.214 58.731 58.200 -1.138 0.000 0.957 30 S CB -0.167 62.212 63.200 -1.368 0.000 0.764 30 S HN 0.489 nan 8.310 nan 0.000 0.514 31 K N 1.364 121.593 120.400 -0.285 0.000 2.305 31 K HA 0.172 4.495 4.320 0.005 0.000 0.199 31 K C 2.076 178.611 176.600 -0.108 0.000 1.047 31 K CA 1.181 57.368 56.287 -0.166 0.000 0.976 31 K CB -0.426 32.000 32.500 -0.123 0.000 0.765 31 K HN 0.625 nan 8.250 nan 0.000 0.474 32 V N -2.694 117.170 119.914 -0.083 0.000 3.570 32 V HA 0.203 4.326 4.120 0.005 0.000 0.257 32 V C 0.820 176.914 176.094 0.000 0.000 1.272 32 V CA -0.369 61.914 62.300 -0.029 0.000 1.079 32 V CB 0.321 32.147 31.823 0.005 0.000 0.829 32 V HN -0.204 nan 8.190 nan 0.000 0.454 33 V N 2.826 122.762 119.914 0.036 0.000 2.465 33 V HA 0.434 4.557 4.120 0.005 0.000 0.279 33 V C -2.170 173.969 176.094 0.075 0.000 1.045 33 V CA -1.717 60.658 62.300 0.125 0.000 0.938 33 V CB 0.761 32.786 31.823 0.337 0.000 0.986 33 V HN 0.315 nan 8.190 nan 0.000 0.467 34 P HA -0.047 nan 4.420 nan 0.000 0.264 34 P C 1.009 178.418 177.300 0.181 0.000 1.179 34 P CA 0.345 63.425 63.100 -0.033 0.000 0.763 34 P CB 0.290 31.767 31.700 -0.372 0.000 0.806 35 H N 2.904 122.026 119.070 0.087 0.000 2.289 35 H HA -0.194 4.365 4.556 0.005 0.000 0.294 35 H C 1.948 177.418 175.328 0.237 0.000 1.095 35 H CA 2.427 58.566 56.048 0.152 0.000 1.256 35 H CB -0.504 29.309 29.762 0.085 0.000 1.359 35 H HN 0.575 nan 8.280 nan 0.000 0.487 36 G N -0.449 108.449 108.800 0.162 0.000 2.459 36 G HA2 -0.274 3.689 3.960 0.005 0.000 0.217 36 G HA3 -0.274 3.689 3.960 0.005 0.000 0.217 36 G C 1.946 176.954 174.900 0.180 0.000 1.183 36 G CA 0.881 46.055 45.100 0.123 0.000 0.776 36 G HN 0.553 nan 8.290 nan 0.000 0.552 37 G N 0.146 109.146 108.800 0.333 0.000 2.422 37 G HA2 -0.158 3.805 3.960 0.005 0.000 0.218 37 G HA3 -0.158 3.805 3.960 0.005 0.000 0.218 37 G C 1.638 176.739 174.900 0.336 0.000 1.146 37 G CA 0.899 46.211 45.100 0.354 0.000 0.769 37 G HN 0.370 nan 8.290 nan 0.000 0.547 38 F N 2.183 122.246 119.950 0.190 0.000 2.134 38 F HA -0.063 4.467 4.527 0.005 0.000 0.299 38 F C 2.401 178.270 175.800 0.116 0.000 1.097 38 F CA 1.619 59.718 58.000 0.164 0.000 1.264 38 F CB -0.127 38.940 39.000 0.112 0.000 1.001 38 F HN 0.040 nan 8.300 nan 0.000 0.479 39 N N -0.373 118.350 118.700 0.038 0.000 2.166 39 N HA -0.250 4.494 4.740 0.005 0.000 0.186 39 N C 1.777 177.248 175.510 -0.065 0.000 1.019 39 N CA 1.542 54.545 53.050 -0.079 0.000 0.856 39 N CB -1.005 37.425 38.487 -0.094 0.000 0.993 39 N HN 0.510 nan 8.380 nan 0.000 0.426 40 Y N 1.501 121.750 120.300 -0.086 0.000 2.128 40 Y HA -0.103 4.450 4.550 0.005 0.000 0.284 40 Y C 2.109 177.951 175.900 -0.096 0.000 1.154 40 Y CA 1.407 59.468 58.100 -0.065 0.000 1.149 40 Y CB -0.384 38.055 38.460 -0.034 0.000 0.976 40 Y HN -0.029 nan 8.280 nan 0.000 0.505 41 I N -0.014 120.445 120.570 -0.184 0.000 2.193 41 I HA -0.234 3.940 4.170 0.005 0.000 0.240 41 I C 2.601 178.525 176.117 -0.321 0.000 1.084 41 I CA 1.301 62.420 61.300 -0.301 0.000 1.365 41 I CB -0.667 37.243 38.000 -0.150 0.000 1.064 41 I HN 0.303 nan 8.210 nan 0.000 0.410 42 A N 0.624 123.228 122.820 -0.359 0.000 2.016 42 A HA 0.179 4.502 4.320 0.005 0.000 0.217 42 A C 1.570 179.068 177.584 -0.143 0.000 1.162 42 A CA 0.861 52.754 52.037 -0.240 0.000 0.662 42 A CB -1.043 17.629 19.000 -0.547 0.000 0.812 42 A HN 0.391 nan 8.150 nan 0.000 0.450 43 G N -1.563 107.141 108.800 -0.161 0.000 2.599 43 G HA2 0.558 4.522 3.960 0.005 0.000 0.264 43 G HA3 0.558 4.522 3.960 0.005 0.000 0.264 43 G C -0.192 174.672 174.900 -0.060 0.000 1.200 43 G CA 0.334 45.387 45.100 -0.079 0.000 0.896 43 G HN 1.076 nan 8.290 nan 0.000 0.536 44 A N -0.485 122.331 122.820 -0.006 0.000 2.568 44 A HA 0.787 5.110 4.320 0.005 0.000 0.291 44 A C 0.067 177.685 177.584 0.057 0.000 1.159 44 A CA -0.490 51.563 52.037 0.027 0.000 0.679 44 A CB 0.677 19.711 19.000 0.056 0.000 1.285 44 A HN 0.945 nan 8.150 nan 0.000 0.428 45 S N -0.176 115.588 115.700 0.107 0.000 2.593 45 S HA 0.515 4.989 4.470 0.005 0.000 0.269 45 S C 1.175 175.802 174.600 0.045 0.000 1.334 45 S CA 0.699 58.960 58.200 0.101 0.000 1.015 45 S CB 0.628 63.936 63.200 0.180 0.000 0.912 45 S HN 2.440 nan 8.310 nan 0.000 0.541 46 G N 2.523 111.194 108.800 -0.215 0.000 2.596 46 G HA2 -0.321 3.643 3.960 0.005 0.000 0.295 46 G HA3 -0.321 3.643 3.960 0.005 0.000 0.295 46 G C 0.062 174.798 174.900 -0.273 0.000 1.240 46 G CA 0.576 45.302 45.100 -0.624 0.000 0.985 46 G HN 0.886 nan 8.290 nan 0.000 0.555 47 D N 1.001 121.274 120.400 -0.212 0.000 2.336 47 D HA 0.247 4.890 4.640 0.005 0.000 0.228 47 D C 0.917 177.326 176.300 0.182 0.000 1.120 47 D CA 0.833 54.858 54.000 0.041 0.000 0.839 47 D CB -0.222 40.629 40.800 0.085 0.000 0.932 47 D HN 0.933 nan 8.370 nan 0.000 0.509 48 E N -2.234 118.108 120.200 0.237 0.000 3.628 48 E HA -0.268 4.085 4.350 0.005 0.000 0.309 48 E C 0.277 177.052 176.600 0.293 0.000 0.839 48 E CA 0.615 57.156 56.400 0.236 0.000 1.123 48 E CB -2.128 27.649 29.700 0.129 0.000 1.568 48 E HN 0.556 nan 8.360 nan 0.000 0.440 49 W N 1.279 122.750 121.300 0.285 0.000 2.321 49 W HA -0.205 4.457 4.660 0.003 0.000 0.306 49 W C 2.306 178.854 176.519 0.048 0.000 1.217 49 W CA 2.334 59.771 57.345 0.154 0.000 1.257 49 W CB -0.143 29.411 29.460 0.156 0.000 1.145 49 W HN 0.043 nan 8.180 nan 0.000 0.509 50 T N 0.088 114.816 114.554 0.290 0.000 2.904 50 T HA -0.187 4.166 4.350 0.005 0.000 0.267 50 T C 1.703 176.378 174.700 -0.042 0.000 1.059 50 T CA 1.535 63.675 62.100 0.068 0.000 1.137 50 T CB -0.269 68.674 68.868 0.125 0.000 0.879 50 T HN 0.165 nan 8.240 nan 0.000 0.467 51 K N 1.133 121.549 120.400 0.027 0.000 2.057 51 K HA -0.056 4.268 4.320 0.005 0.000 0.207 51 K C 2.484 179.043 176.600 -0.068 0.000 1.049 51 K CA 1.049 57.336 56.287 0.001 0.000 0.931 51 K CB -0.042 32.485 32.500 0.045 0.000 0.714 51 K HN 0.117 nan 8.250 nan 0.000 0.440 52 R N 0.004 120.420 120.500 -0.140 0.000 2.096 52 R HA -0.099 4.244 4.340 0.005 0.000 0.235 52 R C 2.094 178.174 176.300 -0.367 0.000 1.127 52 R CA 1.289 57.246 56.100 -0.239 0.000 0.968 52 R CB -0.247 29.876 30.300 -0.295 0.000 0.861 52 R HN 0.281 nan 8.270 nan 0.000 0.440 53 A N 1.238 123.743 122.820 -0.526 0.000 1.902 53 A HA -0.182 4.141 4.320 0.005 0.000 0.217 53 A C 1.725 179.124 177.584 -0.309 0.000 1.181 53 A CA 1.606 53.321 52.037 -0.536 0.000 0.623 53 A CB -0.571 18.021 19.000 -0.679 0.000 0.818 53 A HN 0.386 nan 8.150 nan 0.000 0.443 54 N N 0.153 118.730 118.700 -0.205 0.000 2.149 54 N HA -0.169 4.574 4.740 0.005 0.000 0.188 54 N C 1.419 176.831 175.510 -0.163 0.000 1.019 54 N CA 1.792 54.754 53.050 -0.148 0.000 0.857 54 N CB -0.445 38.023 38.487 -0.032 0.000 0.997 54 N HN 0.666 nan 8.380 nan 0.000 0.426 55 D N 0.220 120.586 120.400 -0.058 0.000 2.137 55 D HA 0.054 4.697 4.640 0.005 0.000 0.202 55 D C 1.776 178.090 176.300 0.024 0.000 0.970 55 D CA 0.736 54.803 54.000 0.111 0.000 0.837 55 D CB 0.209 41.094 40.800 0.142 0.000 0.981 55 D HN 0.112 nan 8.370 nan 0.000 0.475 56 R N -0.039 120.360 120.500 -0.169 0.000 2.189 56 R HA 0.125 4.468 4.340 0.005 0.000 0.218 56 R C 2.180 178.300 176.300 -0.299 0.000 1.074 56 R CA 0.732 56.739 56.100 -0.155 0.000 0.991 56 R CB -0.106 30.043 30.300 -0.252 0.000 0.883 56 R HN 0.119 nan 8.270 nan 0.000 0.457 57 A N 0.539 123.043 122.820 -0.526 0.000 2.024 57 A HA -0.171 4.153 4.320 0.005 0.000 0.220 57 A C 1.459 178.738 177.584 -0.508 0.000 1.164 57 A CA 0.956 52.485 52.037 -0.846 0.000 0.643 57 A CB -0.782 17.914 19.000 -0.506 0.000 0.806 57 A HN 0.472 nan 8.150 nan 0.000 0.451 58 W N -0.399 120.765 121.300 -0.227 0.000 2.421 58 W HA -0.054 4.609 4.660 0.004 0.000 0.270 58 W C 1.765 178.270 176.519 -0.024 0.000 1.233 58 W CA 1.016 58.197 57.345 -0.273 0.000 1.226 58 W CB 0.077 29.242 29.460 -0.491 0.000 1.121 58 W HN 0.075 nan 8.180 nan 0.000 0.579 59 K N -0.588 119.946 120.400 0.223 0.000 2.487 59 K HA 0.004 4.327 4.320 0.005 0.000 0.192 59 K C 1.093 177.935 176.600 0.403 0.000 1.027 59 K CA 0.764 57.227 56.287 0.293 0.000 1.054 59 K CB -0.558 32.136 32.500 0.323 0.000 0.824 59 K HN 0.398 nan 8.250 nan 0.000 0.510 60 H N -0.520 118.720 119.070 0.282 0.000 2.502 60 H HA 0.104 4.663 4.556 0.005 0.000 0.283 60 H C -0.105 175.374 175.328 0.251 0.000 1.015 60 H CA 0.400 56.588 56.048 0.233 0.000 1.298 60 H CB 0.524 30.375 29.762 0.148 0.000 1.411 60 H HN -0.215 nan 8.280 nan 0.000 0.556 61 K N 1.464 122.135 120.400 0.452 0.000 2.507 61 K HA 0.371 4.694 4.320 0.005 0.000 0.252 61 K C -1.117 175.683 176.600 0.333 0.000 0.943 61 K CA -0.223 56.295 56.287 0.385 0.000 0.808 61 K CB 2.688 35.465 32.500 0.462 0.000 1.142 61 K HN 0.062 nan 8.250 nan 0.000 0.426 62 L N 3.378 124.769 121.223 0.280 0.000 2.334 62 L HA 0.546 4.890 4.340 0.005 0.000 0.273 62 L C 0.083 176.966 176.870 0.022 0.000 1.013 62 L CA -1.239 53.681 54.840 0.134 0.000 0.816 62 L CB 1.242 43.331 42.059 0.050 0.000 1.278 62 L HN 0.308 nan 8.230 nan 0.000 0.431 63 L N 1.761 122.980 121.223 -0.006 0.000 2.395 63 L HA 0.307 4.650 4.340 0.005 0.000 0.269 63 L C -0.889 175.945 176.870 -0.059 0.000 1.133 63 L CA -0.193 54.655 54.840 0.014 0.000 0.812 63 L CB 0.460 42.544 42.059 0.041 0.000 1.125 63 L HN 0.366 nan 8.230 nan 0.000 0.452 64 Y N 2.348 122.694 120.300 0.078 0.000 2.323 64 Y HA 0.326 4.880 4.550 0.006 0.000 0.331 64 Y C -1.804 174.114 175.900 0.030 0.000 1.092 64 Y CA -2.283 55.848 58.100 0.052 0.000 1.150 64 Y CB 0.811 39.319 38.460 0.079 0.000 1.200 64 Y HN 0.394 nan 8.280 nan 0.000 0.472 65 P HA 0.274 nan 4.420 nan 0.000 0.275 65 P C -0.773 176.591 177.300 0.106 0.000 1.227 65 P CA -0.291 62.872 63.100 0.105 0.000 0.781 65 P CB 1.012 32.749 31.700 0.062 0.000 0.906 66 R N 1.659 122.199 120.500 0.067 0.000 2.740 66 R HA 0.465 4.808 4.340 0.005 0.000 0.273 66 R C -0.107 176.207 176.300 0.024 0.000 0.998 66 R CA -1.189 54.935 56.100 0.039 0.000 0.900 66 R CB 1.270 31.590 30.300 0.032 0.000 1.223 66 R HN 0.420 nan 8.270 nan 0.000 0.466 67 L N 1.538 122.768 121.223 0.012 0.000 2.506 67 L HA 0.162 4.505 4.340 0.005 0.000 0.281 67 L C 1.038 177.913 176.870 0.008 0.000 1.228 67 L CA -0.030 54.815 54.840 0.008 0.000 0.850 67 L CB 0.220 42.281 42.059 0.003 0.000 1.110 67 L HN 0.661 nan 8.230 nan 0.000 0.496 68 A N 2.485 125.309 122.820 0.007 0.000 2.332 68 A HA 0.341 4.665 4.320 0.005 0.000 0.258 68 A C 0.320 177.907 177.584 0.004 0.000 1.087 68 A CA -0.190 51.851 52.037 0.007 0.000 0.802 68 A CB 0.586 19.589 19.000 0.005 0.000 1.042 68 A HN 0.872 nan 8.150 nan 0.000 0.489 69 Q N -0.527 119.276 119.800 0.005 0.000 2.093 69 Q HA 0.191 4.534 4.340 0.005 0.000 0.217 69 Q C -1.120 174.882 176.000 0.003 0.000 0.785 69 Q CA -0.080 55.725 55.803 0.003 0.000 1.038 69 Q CB 0.987 29.728 28.738 0.004 0.000 1.190 69 Q HN 0.806 nan 8.270 nan 0.000 0.468 70 D N -0.630 119.771 120.400 0.003 0.000 2.736 70 D HA 0.152 4.795 4.640 0.005 0.000 0.223 70 D C 0.249 176.549 176.300 0.001 0.000 1.231 70 D CA -0.342 53.659 54.000 0.002 0.000 0.818 70 D CB 2.836 43.637 40.800 0.002 0.000 1.587 70 D HN -0.167 nan 8.370 nan 0.000 0.463 71 V N 1.775 121.689 119.914 -0.000 0.000 3.354 71 V HA 0.044 4.167 4.120 0.005 0.000 0.258 71 V C 0.809 176.902 176.094 -0.002 0.000 1.159 71 V CA 0.622 62.922 62.300 -0.001 0.000 1.125 71 V CB -0.327 31.495 31.823 -0.001 0.000 0.774 71 V HN 0.424 nan 8.190 nan 0.000 0.464 72 E N 0.793 120.991 120.200 -0.002 0.000 2.390 72 E HA 0.478 4.832 4.350 0.005 0.000 0.261 72 E C 0.306 176.904 176.600 -0.003 0.000 1.076 72 E CA 0.064 56.462 56.400 -0.003 0.000 0.905 72 E CB 0.711 30.408 29.700 -0.004 0.000 0.984 72 E HN 0.408 nan 8.360 nan 0.000 0.427 73 A N 3.092 125.909 122.820 -0.005 0.000 2.406 73 A HA 0.273 4.596 4.320 0.005 0.000 0.243 73 A C -2.133 175.448 177.584 -0.005 0.000 1.082 73 A CA -1.148 50.886 52.037 -0.005 0.000 0.786 73 A CB -0.343 18.653 19.000 -0.006 0.000 1.029 73 A HN 0.347 nan 8.150 nan 0.000 0.495 74 P HA 0.238 nan 4.420 nan 0.000 0.271 74 P C -1.051 176.244 177.300 -0.008 0.000 1.218 74 P CA 0.019 63.117 63.100 -0.004 0.000 0.780 74 P CB 0.583 32.282 31.700 -0.002 0.000 0.901 75 D N 0.860 121.254 120.400 -0.010 0.000 2.549 75 D HA 0.155 4.798 4.640 0.005 0.000 0.251 75 D C 0.556 176.843 176.300 -0.021 0.000 1.153 75 D CA -0.389 53.599 54.000 -0.019 0.000 0.861 75 D CB 1.030 41.817 40.800 -0.021 0.000 1.207 75 D HN 0.270 nan 8.370 nan 0.000 0.543 76 T N -0.193 114.344 114.554 -0.028 0.000 3.129 76 T HA 0.098 4.451 4.350 0.005 0.000 0.251 76 T C 0.919 175.578 174.700 -0.069 0.000 1.117 76 T CA -0.246 61.834 62.100 -0.034 0.000 1.034 76 T CB -0.307 68.550 68.868 -0.019 0.000 0.968 76 T HN 0.279 nan 8.240 nan 0.000 0.526 77 S N 0.598 116.256 115.700 -0.070 0.000 2.576 77 S HA 0.531 5.005 4.470 0.005 0.000 0.276 77 S C 0.009 174.570 174.600 -0.066 0.000 1.339 77 S CA -0.475 57.673 58.200 -0.087 0.000 1.039 77 S CB 1.299 64.449 63.200 -0.083 0.000 0.902 77 S HN 0.398 nan 8.310 nan 0.000 0.516 78 T N 0.198 114.711 114.554 -0.069 0.000 2.647 78 T HA 0.533 4.886 4.350 0.005 0.000 0.295 78 T C -2.013 172.671 174.700 -0.027 0.000 1.126 78 T CA -0.696 61.382 62.100 -0.038 0.000 1.040 78 T CB 1.697 70.549 68.868 -0.027 0.000 1.472 78 T HN 0.864 nan 8.240 nan 0.000 0.500 79 E N 0.659 120.863 120.200 0.007 0.000 2.314 79 E HA 0.674 5.027 4.350 0.005 0.000 0.272 79 E C -1.724 174.928 176.600 0.086 0.000 0.884 79 E CA -0.706 55.715 56.400 0.035 0.000 0.753 79 E CB 1.987 31.700 29.700 0.022 0.000 1.213 79 E HN 0.565 nan 8.360 nan 0.000 0.432 80 I N 5.211 125.871 120.570 0.150 0.000 2.607 80 I HA 0.272 4.445 4.170 0.005 0.000 0.290 80 I C -0.530 175.771 176.117 0.307 0.000 1.129 80 I CA -0.615 60.821 61.300 0.227 0.000 1.042 80 I CB 1.014 39.173 38.000 0.265 0.000 1.242 80 I HN 0.844 nan 8.210 nan 0.000 0.421 81 L N 8.013 129.395 121.223 0.265 0.000 3.739 81 L HA -0.277 4.066 4.340 0.005 0.000 0.442 81 L C 1.127 178.125 176.870 0.214 0.000 1.241 81 L CA 0.891 55.870 54.840 0.233 0.000 0.819 81 L CB -1.823 40.413 42.059 0.296 0.000 1.679 81 L HN 1.157 nan 8.230 nan 0.000 0.889 82 G N -1.265 107.632 108.800 0.162 0.000 2.212 82 G HA2 -0.366 3.597 3.960 0.005 0.000 0.266 82 G HA3 -0.366 3.597 3.960 0.005 0.000 0.266 82 G C 0.103 175.084 174.900 0.134 0.000 0.978 82 G CA 0.648 45.821 45.100 0.123 0.000 0.632 82 G HN 0.741 nan 8.290 nan 0.000 0.537 83 H N 1.200 120.335 119.070 0.109 0.000 2.552 83 H HA 0.610 5.169 4.556 0.005 0.000 0.311 83 H C 0.464 175.813 175.328 0.036 0.000 1.071 83 H CA -0.452 55.642 56.048 0.078 0.000 1.307 83 H CB 0.519 30.341 29.762 0.100 0.000 1.416 83 H HN 0.225 nan 8.280 nan 0.000 0.464 84 K N 6.292 126.438 120.400 -0.423 0.000 2.339 84 K HA 0.249 4.572 4.320 0.005 0.000 0.286 84 K C -0.220 176.264 176.600 -0.193 0.000 1.050 84 K CA -0.223 55.918 56.287 -0.244 0.000 0.956 84 K CB 0.658 33.023 32.500 -0.225 0.000 0.990 84 K HN 0.566 nan 8.250 nan 0.000 0.475 85 I N -1.385 119.147 120.570 -0.063 0.000 2.892 85 I HA 0.310 4.484 4.170 0.005 0.000 0.306 85 I C 0.781 176.817 176.117 -0.136 0.000 1.078 85 I CA -1.084 60.189 61.300 -0.044 0.000 1.032 85 I CB 2.079 40.074 38.000 -0.009 0.000 1.229 85 I HN 0.501 nan 8.210 nan 0.000 0.435 86 K N 2.530 122.804 120.400 -0.209 0.000 2.211 86 K HA 0.246 4.569 4.320 0.005 0.000 0.203 86 K C 0.396 176.840 176.600 -0.260 0.000 1.050 86 K CA 1.310 57.412 56.287 -0.309 0.000 0.945 86 K CB 0.143 32.248 32.500 -0.658 0.000 0.732 86 K HN 0.861 nan 8.250 nan 0.000 0.451 87 A N 0.476 123.111 122.820 -0.309 0.000 2.606 87 A HA 0.406 4.729 4.320 0.005 0.000 0.293 87 A C -2.721 174.550 177.584 -0.522 0.000 1.082 87 A CA -1.240 50.539 52.037 -0.429 0.000 0.685 87 A CB 1.424 20.023 19.000 -0.668 0.000 1.284 87 A HN 0.035 nan 8.150 nan 0.000 0.408 88 P HA 0.325 nan 4.420 nan 0.000 0.228 88 P C -1.103 176.156 177.300 -0.069 0.000 1.748 88 P CA 0.421 63.428 63.100 -0.155 0.000 0.909 88 P CB -1.286 30.398 31.700 -0.027 0.000 1.882 89 F N -0.062 119.851 119.950 -0.061 0.000 2.619 89 F HA 0.699 5.230 4.527 0.007 0.000 0.308 89 F C -0.511 175.192 175.800 -0.161 0.000 1.097 89 F CA -2.197 55.713 58.000 -0.150 0.000 0.953 89 F CB 0.898 39.751 39.000 -0.246 0.000 1.287 89 F HN -0.130 nan 8.300 nan 0.000 0.446 90 I N 0.085 120.668 120.570 0.020 0.000 3.170 90 I HA 0.755 4.928 4.170 0.005 0.000 0.312 90 I C -0.938 175.148 176.117 -0.050 0.000 1.085 90 I CA -1.452 59.791 61.300 -0.095 0.000 0.999 90 I CB 2.096 39.901 38.000 -0.325 0.000 1.233 90 I HN 0.749 nan 8.210 nan 0.000 0.467 91 M N 3.421 122.989 119.600 -0.053 0.000 2.146 91 M HA 0.579 5.062 4.480 0.005 0.000 0.357 91 M C -0.097 176.249 176.300 0.077 0.000 1.261 91 M CA -0.089 55.205 55.300 -0.011 0.000 1.106 91 M CB 0.706 33.307 32.600 0.002 0.000 1.612 91 M HN 0.781 nan 8.290 nan 0.000 0.470 92 A N 7.576 130.462 122.820 0.110 0.000 2.445 92 A HA 0.561 4.884 4.320 0.005 0.000 0.242 92 A C -2.356 175.292 177.584 0.107 0.000 1.075 92 A CA -1.126 51.047 52.037 0.227 0.000 0.777 92 A CB -0.806 18.299 19.000 0.174 0.000 1.013 92 A HN 0.695 nan 8.150 nan 0.000 0.493 93 P HA 0.333 nan 4.420 nan 0.000 0.276 93 P C -0.936 176.361 177.300 -0.006 0.000 1.253 93 P CA 0.641 63.719 63.100 -0.036 0.000 0.766 93 P CB 0.380 31.971 31.700 -0.182 0.000 0.845 94 I N 2.347 122.982 120.570 0.109 0.000 2.533 94 I HA 0.419 4.592 4.170 0.005 0.000 0.290 94 I C 0.355 176.628 176.117 0.260 0.000 1.056 94 I CA -1.190 60.192 61.300 0.135 0.000 1.057 94 I CB 2.364 40.383 38.000 0.032 0.000 1.240 94 I HN 0.287 nan 8.210 nan 0.000 0.423 95 A N 4.749 127.704 122.820 0.224 0.000 2.386 95 A HA 0.626 4.950 4.320 0.005 0.000 0.248 95 A C 0.866 178.644 177.584 0.325 0.000 1.082 95 A CA 0.431 52.630 52.037 0.270 0.000 0.789 95 A CB 0.308 19.519 19.000 0.350 0.000 1.025 95 A HN 1.681 nan 8.150 nan 0.000 0.490 96 A N 1.038 123.987 122.820 0.216 0.000 2.578 96 A HA -0.174 4.149 4.320 0.005 0.000 0.298 96 A C 0.642 178.363 177.584 0.229 0.000 1.472 96 A CA 1.214 53.333 52.037 0.138 0.000 0.734 96 A CB -2.749 16.258 19.000 0.012 0.000 1.091 96 A HN 1.093 nan 8.150 nan 0.000 0.426 97 H N -0.392 118.705 119.070 0.045 0.000 2.521 97 H HA -0.002 4.558 4.556 0.006 0.000 0.286 97 H C 2.254 177.631 175.328 0.081 0.000 1.034 97 H CA 0.578 56.664 56.048 0.063 0.000 1.278 97 H CB 0.236 30.031 29.762 0.055 0.000 1.386 97 H HN 0.763 nan 8.280 nan 0.000 0.567 98 G N 0.862 109.760 108.800 0.163 0.000 2.498 98 G HA2 -0.170 3.793 3.960 0.005 0.000 0.219 98 G HA3 -0.170 3.793 3.960 0.005 0.000 0.219 98 G C 1.581 176.523 174.900 0.069 0.000 1.119 98 G CA 0.137 45.300 45.100 0.105 0.000 0.766 98 G HN 0.283 nan 8.290 nan 0.000 0.552 99 L N 0.044 121.273 121.223 0.009 0.000 2.275 99 L HA 0.047 4.390 4.340 0.005 0.000 0.215 99 L C 3.081 180.132 176.870 0.302 0.000 1.119 99 L CA 0.901 55.737 54.840 -0.008 0.000 0.790 99 L CB -0.098 41.936 42.059 -0.041 0.000 0.919 99 L HN 0.312 nan 8.230 nan 0.000 0.443 100 A N -2.488 120.484 122.820 0.253 0.000 1.973 100 A HA 0.062 4.385 4.320 0.005 0.000 0.210 100 A C 0.784 178.559 177.584 0.319 0.000 1.200 100 A CA 0.435 52.638 52.037 0.277 0.000 0.707 100 A CB 0.171 19.284 19.000 0.188 0.000 0.862 100 A HN 0.364 nan 8.150 nan 0.000 0.461 101 H N -1.233 117.941 119.070 0.173 0.000 3.085 101 H HA 0.163 4.722 4.556 0.005 0.000 0.356 101 H C 0.887 176.297 175.328 0.136 0.000 1.178 101 H CA 0.503 56.637 56.048 0.143 0.000 1.214 101 H CB 1.542 31.376 29.762 0.121 0.000 1.881 101 H HN 0.192 nan 8.280 nan 0.000 0.538 102 T N -0.356 114.116 114.554 -0.137 0.000 2.849 102 T HA -0.186 4.167 4.350 0.005 0.000 0.270 102 T C 1.638 176.427 174.700 0.148 0.000 1.066 102 T CA 1.887 63.990 62.100 0.004 0.000 1.130 102 T CB -0.531 68.287 68.868 -0.084 0.000 0.864 102 T HN 0.611 nan 8.240 nan 0.000 0.481 103 T N -0.086 114.691 114.554 0.373 0.000 3.113 103 T HA 0.153 4.506 4.350 0.005 0.000 0.256 103 T C 1.075 175.902 174.700 0.211 0.000 1.131 103 T CA 0.371 62.646 62.100 0.292 0.000 1.074 103 T CB -0.522 68.541 68.868 0.325 0.000 0.944 103 T HN 0.877 nan 8.240 nan 0.000 0.516 104 K N 0.739 121.286 120.400 0.244 0.000 2.086 104 K HA -0.382 3.941 4.320 0.005 0.000 0.169 104 K C 0.679 177.376 176.600 0.162 0.000 1.526 104 K CA 1.837 58.242 56.287 0.197 0.000 0.602 104 K CB -1.455 31.112 32.500 0.111 0.000 0.605 104 K HN 0.232 nan 8.250 nan 0.000 0.921 105 E N 0.682 120.878 120.200 -0.007 0.000 2.204 105 E HA -0.063 4.290 4.350 0.005 0.000 0.195 105 E C 2.066 178.642 176.600 -0.041 0.000 0.990 105 E CA 1.708 58.009 56.400 -0.165 0.000 0.821 105 E CB -0.251 29.225 29.700 -0.374 0.000 0.750 105 E HN 0.533 nan 8.360 nan 0.000 0.477 106 A N 0.730 123.541 122.820 -0.015 0.000 1.902 106 A HA -0.098 4.226 4.320 0.005 0.000 0.217 106 A C 2.431 180.026 177.584 0.019 0.000 1.181 106 A CA 1.765 53.790 52.037 -0.020 0.000 0.623 106 A CB -1.260 17.730 19.000 -0.018 0.000 0.818 106 A HN 0.368 nan 8.150 nan 0.000 0.443 107 G N -0.923 107.929 108.800 0.087 0.000 2.459 107 G HA2 -0.196 3.767 3.960 0.005 0.000 0.217 107 G HA3 -0.196 3.767 3.960 0.005 0.000 0.217 107 G C 1.600 176.592 174.900 0.153 0.000 1.183 107 G CA 1.725 46.907 45.100 0.136 0.000 0.776 107 G HN 0.432 nan 8.290 nan 0.000 0.552 108 T N 1.772 116.424 114.554 0.163 0.000 2.746 108 T HA -0.012 4.341 4.350 0.005 0.000 0.267 108 T C 2.800 177.571 174.700 0.119 0.000 1.039 108 T CA 1.617 63.819 62.100 0.171 0.000 1.142 108 T CB -0.431 68.612 68.868 0.291 0.000 0.866 108 T HN 0.390 nan 8.240 nan 0.000 0.444 109 A N 1.759 124.616 122.820 0.061 0.000 1.908 109 A HA -0.137 4.187 4.320 0.005 0.000 0.218 109 A C 2.267 179.848 177.584 -0.004 0.000 1.181 109 A CA 2.030 54.074 52.037 0.012 0.000 0.627 109 A CB -0.559 18.418 19.000 -0.037 0.000 0.818 109 A HN 0.345 nan 8.150 nan 0.000 0.445 110 R N 0.164 120.637 120.500 -0.044 0.000 2.073 110 R HA -0.045 4.298 4.340 0.005 0.000 0.234 110 R C 2.164 178.445 176.300 -0.031 0.000 1.134 110 R CA 2.019 58.008 56.100 -0.185 0.000 0.952 110 R CB -0.852 29.182 30.300 -0.444 0.000 0.850 110 R HN 0.388 nan 8.270 nan 0.000 0.433 111 A N -0.308 122.652 122.820 0.234 0.000 1.877 111 A HA -0.091 4.232 4.320 0.005 0.000 0.216 111 A C 2.341 180.157 177.584 0.385 0.000 1.186 111 A CA 1.786 54.121 52.037 0.496 0.000 0.620 111 A CB -0.741 18.515 19.000 0.427 0.000 0.822 111 A HN 0.195 nan 8.150 nan 0.000 0.443 112 V N 0.971 121.017 119.914 0.219 0.000 2.358 112 V HA -0.236 3.888 4.120 0.005 0.000 0.246 112 V C 3.010 179.227 176.094 0.205 0.000 1.047 112 V CA 2.408 64.822 62.300 0.190 0.000 1.035 112 V CB -0.900 30.978 31.823 0.092 0.000 0.658 112 V HN 0.809 nan 8.190 nan 0.000 0.452 113 S N -0.542 115.230 115.700 0.120 0.000 2.387 113 S HA -0.162 4.311 4.470 0.005 0.000 0.226 113 S C 1.820 176.492 174.600 0.121 0.000 1.026 113 S CA 1.042 59.290 58.200 0.080 0.000 0.972 113 S CB -0.386 62.817 63.200 0.005 0.000 0.814 113 S HN 0.596 nan 8.310 nan 0.000 0.477 114 E N 0.735 121.032 120.200 0.161 0.000 2.110 114 E HA -0.062 4.292 4.350 0.005 0.000 0.193 114 E C 1.676 178.545 176.600 0.449 0.000 0.988 114 E CA 0.873 57.411 56.400 0.229 0.000 0.804 114 E CB -0.394 29.432 29.700 0.211 0.000 0.745 114 E HN 0.690 nan 8.360 nan 0.000 0.458 115 F N 0.730 120.934 119.950 0.422 0.000 2.146 115 F HA 0.029 4.559 4.527 0.006 0.000 0.298 115 F C 1.248 177.133 175.800 0.143 0.000 1.096 115 F CA 1.878 60.054 58.000 0.293 0.000 1.275 115 F CB 0.211 39.240 39.000 0.048 0.000 1.008 115 F HN 0.113 nan 8.300 nan 0.000 0.480 116 G N 0.920 109.781 108.800 0.102 0.000 2.455 116 G HA2 -0.033 3.930 3.960 0.005 0.000 0.169 116 G HA3 -0.033 3.930 3.960 0.005 0.000 0.169 116 G C 0.016 174.940 174.900 0.041 0.000 1.074 116 G CA 0.144 45.225 45.100 -0.031 0.000 0.796 116 G HN 0.668 nan 8.290 nan 0.000 0.489 117 T N -1.051 113.606 114.554 0.173 0.000 2.626 117 T HA 0.764 5.117 4.350 0.005 0.000 0.279 117 T C -0.222 174.449 174.700 -0.048 0.000 0.983 117 T CA -0.566 61.582 62.100 0.081 0.000 1.059 117 T CB 1.129 70.073 68.868 0.127 0.000 1.396 117 T HN 0.497 nan 8.240 nan 0.000 0.519 118 I N 2.250 122.704 120.570 -0.193 0.000 2.353 118 I HA 0.430 4.603 4.170 0.005 0.000 0.293 118 I C -0.188 175.758 176.117 -0.286 0.000 0.992 118 I CA -0.669 60.399 61.300 -0.386 0.000 1.268 118 I CB 1.606 39.121 38.000 -0.808 0.000 1.387 118 I HN 0.515 nan 8.210 nan 0.000 0.478 119 M N 5.809 125.285 119.600 -0.207 0.000 2.144 119 M HA 0.302 4.785 4.480 0.005 0.000 0.356 119 M C -0.596 175.655 176.300 -0.081 0.000 1.217 119 M CA 0.315 55.557 55.300 -0.097 0.000 1.087 119 M CB 0.934 33.511 32.600 -0.039 0.000 1.609 119 M HN 0.421 nan 8.290 nan 0.000 0.467 120 S N 6.098 121.790 115.700 -0.014 0.000 2.442 120 S HA 0.614 5.087 4.470 0.005 0.000 0.297 120 S C -0.381 174.201 174.600 -0.030 0.000 1.131 120 S CA -0.608 57.628 58.200 0.059 0.000 1.092 120 S CB 0.272 63.566 63.200 0.156 0.000 0.998 120 S HN 0.680 nan 8.310 nan 0.000 0.478 121 I N 2.631 123.125 120.570 -0.126 0.000 2.312 121 I HA 0.236 4.410 4.170 0.005 0.000 0.290 121 I C 0.684 176.626 176.117 -0.291 0.000 1.008 121 I CA -0.333 60.796 61.300 -0.285 0.000 1.226 121 I CB 1.496 39.150 38.000 -0.576 0.000 1.371 121 I HN 0.518 nan 8.210 nan 0.000 0.468 122 S N 4.447 120.016 115.700 -0.218 0.000 2.573 122 S HA 0.218 4.691 4.470 0.005 0.000 0.277 122 S C 1.418 175.870 174.600 -0.247 0.000 1.346 122 S CA 0.162 58.236 58.200 -0.211 0.000 1.034 122 S CB 1.241 64.388 63.200 -0.089 0.000 0.879 122 S HN 0.730 nan 8.310 nan 0.000 0.528 123 A N 3.767 126.377 122.820 -0.350 0.000 1.972 123 A HA 0.010 4.333 4.320 0.005 0.000 0.219 123 A C 0.974 178.473 177.584 -0.142 0.000 1.169 123 A CA 1.091 52.925 52.037 -0.339 0.000 0.635 123 A CB -0.610 18.035 19.000 -0.592 0.000 0.810 123 A HN 0.918 nan 8.150 nan 0.000 0.446 124 Y N 0.307 120.621 120.300 0.024 0.000 2.839 124 Y HA 0.316 4.869 4.550 0.005 0.000 0.361 124 Y C 0.912 176.807 175.900 -0.009 0.000 1.008 124 Y CA -0.496 57.626 58.100 0.035 0.000 1.534 124 Y CB 0.294 38.804 38.460 0.084 0.000 1.395 124 Y HN 0.213 nan 8.280 nan 0.000 0.534 125 S N 0.117 115.861 115.700 0.073 0.000 2.565 125 S HA 0.230 4.703 4.470 0.005 0.000 0.276 125 S C 1.325 175.929 174.600 0.005 0.000 1.326 125 S CA -0.011 58.176 58.200 -0.022 0.000 1.045 125 S CB 1.158 64.294 63.200 -0.106 0.000 0.918 125 S HN 0.702 nan 8.310 nan 0.000 0.505 126 G N 2.636 111.426 108.800 -0.017 0.000 2.939 126 G HA2 0.451 4.415 3.960 0.005 0.000 0.210 126 G HA3 0.451 4.415 3.960 0.005 0.000 0.210 126 G C 0.371 175.265 174.900 -0.010 0.000 1.160 126 G CA 0.335 45.429 45.100 -0.009 0.000 0.770 126 G HN 1.003 nan 8.290 nan 0.000 0.543 127 A N 0.554 123.358 122.820 -0.027 0.000 2.295 127 A HA 0.672 4.995 4.320 0.005 0.000 0.318 127 A C 0.756 178.340 177.584 0.001 0.000 1.134 127 A CA 0.045 52.071 52.037 -0.019 0.000 0.827 127 A CB 0.435 19.410 19.000 -0.043 0.000 1.136 127 A HN 0.389 nan 8.150 nan 0.000 0.493 128 T N -1.265 113.298 114.554 0.015 0.000 2.813 128 T HA 0.262 4.615 4.350 0.005 0.000 0.297 128 T C 0.825 175.569 174.700 0.074 0.000 1.036 128 T CA 0.229 62.363 62.100 0.056 0.000 1.044 128 T CB 0.205 69.103 68.868 0.050 0.000 0.993 128 T HN 0.600 nan 8.240 nan 0.000 0.535 129 F N 0.650 120.611 119.950 0.019 0.000 2.126 129 F HA -0.064 4.466 4.527 0.005 0.000 0.299 129 F C 2.589 178.409 175.800 0.032 0.000 1.096 129 F CA 1.949 59.972 58.000 0.039 0.000 1.255 129 F CB -0.159 38.904 39.000 0.106 0.000 0.997 129 F HN 0.910 nan 8.300 nan 0.000 0.479 130 E N 0.310 120.441 120.200 -0.116 0.000 2.097 130 E HA -0.290 4.063 4.350 0.005 0.000 0.196 130 E C 2.021 178.489 176.600 -0.221 0.000 1.000 130 E CA 1.908 58.193 56.400 -0.193 0.000 0.804 130 E CB -0.222 29.457 29.700 -0.036 0.000 0.740 130 E HN 0.625 nan 8.360 nan 0.000 0.454 131 E N 0.111 120.227 120.200 -0.139 0.000 2.077 131 E HA -0.171 4.182 4.350 0.005 0.000 0.193 131 E C 2.232 178.738 176.600 -0.157 0.000 0.989 131 E CA 1.262 57.594 56.400 -0.112 0.000 0.800 131 E CB -0.059 29.608 29.700 -0.056 0.000 0.746 131 E HN 0.396 nan 8.360 nan 0.000 0.452 132 I N 0.450 120.897 120.570 -0.204 0.000 2.252 132 I HA -0.243 3.931 4.170 0.005 0.000 0.245 132 I C 2.656 178.599 176.117 -0.291 0.000 1.102 132 I CA 0.666 61.842 61.300 -0.207 0.000 1.385 132 I CB -0.305 37.604 38.000 -0.152 0.000 1.064 132 I HN 0.063 nan 8.210 nan 0.000 0.414 133 S N 0.501 115.866 115.700 -0.558 0.000 2.374 133 S HA -0.296 4.177 4.470 0.005 0.000 0.227 133 S C 2.027 176.469 174.600 -0.263 0.000 1.037 133 S CA 2.063 59.944 58.200 -0.531 0.000 1.024 133 S CB -0.274 62.411 63.200 -0.858 0.000 0.861 133 S HN 0.469 nan 8.310 nan 0.000 0.456 134 E N -0.177 119.887 120.200 -0.226 0.000 2.058 134 E HA -0.101 4.252 4.350 0.005 0.000 0.194 134 E C 2.153 178.669 176.600 -0.140 0.000 0.997 134 E CA 1.246 57.557 56.400 -0.148 0.000 0.801 134 E CB -0.783 28.845 29.700 -0.120 0.000 0.746 134 E HN 0.619 nan 8.360 nan 0.000 0.450 135 G N 0.853 109.566 108.800 -0.145 0.000 2.422 135 G HA2 -0.233 3.730 3.960 0.005 0.000 0.218 135 G HA3 -0.233 3.730 3.960 0.005 0.000 0.218 135 G C 1.555 176.373 174.900 -0.137 0.000 1.146 135 G CA 0.658 45.669 45.100 -0.149 0.000 0.769 135 G HN 0.205 nan 8.290 nan 0.000 0.547 136 L N -0.367 120.789 121.223 -0.112 0.000 2.093 136 L HA -0.006 4.337 4.340 0.005 0.000 0.208 136 L C 1.378 178.210 176.870 -0.063 0.000 1.085 136 L CA 0.528 55.325 54.840 -0.071 0.000 0.755 136 L CB -0.402 41.632 42.059 -0.042 0.000 0.904 136 L HN 0.234 nan 8.230 nan 0.000 0.435 137 N N 0.549 119.204 118.700 -0.076 0.000 2.714 137 N HA -0.223 4.521 4.740 0.005 0.000 0.252 137 N C 0.840 176.338 175.510 -0.021 0.000 1.014 137 N CA 0.999 54.015 53.050 -0.056 0.000 0.735 137 N CB -0.971 37.473 38.487 -0.072 0.000 0.924 137 N HN 0.648 nan 8.380 nan 0.000 0.540 138 G N -2.479 106.320 108.800 -0.002 0.000 2.199 138 G HA2 -0.189 3.774 3.960 0.005 0.000 0.254 138 G HA3 -0.189 3.774 3.960 0.005 0.000 0.254 138 G C 0.628 175.550 174.900 0.038 0.000 0.982 138 G CA 0.668 45.786 45.100 0.029 0.000 0.632 138 G HN 1.044 nan 8.290 nan 0.000 0.529 139 G N 0.964 109.775 108.800 0.019 0.000 2.614 139 G HA2 0.510 4.473 3.960 0.005 0.000 0.239 139 G HA3 0.510 4.473 3.960 0.005 0.000 0.239 139 G C -1.373 173.517 174.900 -0.017 0.000 1.240 139 G CA -0.022 45.083 45.100 0.008 0.000 0.842 139 G HN 0.334 nan 8.290 nan 0.000 0.584 140 P HA 0.205 nan 4.420 nan 0.000 0.271 140 P C -0.575 176.665 177.300 -0.101 0.000 1.216 140 P CA -0.039 62.956 63.100 -0.174 0.000 0.776 140 P CB 1.023 32.381 31.700 -0.570 0.000 0.881 141 R N 2.154 122.687 120.500 0.055 0.000 2.651 141 R HA 0.485 4.829 4.340 0.005 0.000 0.278 141 R C -1.865 174.695 176.300 0.432 0.000 1.010 141 R CA -0.529 55.658 56.100 0.145 0.000 0.896 141 R CB 0.560 30.999 30.300 0.231 0.000 1.211 141 R HN 0.320 nan 8.270 nan 0.000 0.456 142 W N 2.036 123.434 121.300 0.163 0.000 2.689 142 W HA 0.539 5.202 4.660 0.005 0.000 0.340 142 W C -0.825 175.835 176.519 0.236 0.000 1.060 142 W CA -1.405 56.065 57.345 0.208 0.000 1.218 142 W CB 1.018 30.564 29.460 0.143 0.000 1.410 142 W HN 0.375 nan 8.180 nan 0.000 0.528 143 F N 2.312 122.374 119.950 0.188 0.000 2.427 143 F HA 0.242 4.772 4.527 0.006 0.000 0.346 143 F C 0.661 176.448 175.800 -0.021 0.000 1.120 143 F CA -0.957 57.073 58.000 0.049 0.000 1.033 143 F CB 1.312 40.307 39.000 -0.008 0.000 1.126 143 F HN 0.050 nan 8.300 nan 0.000 0.462 144 Q N 6.114 125.896 119.800 -0.031 0.000 2.256 144 Q HA 0.507 4.850 4.340 0.005 0.000 0.254 144 Q C -0.892 174.952 176.000 -0.261 0.000 0.916 144 Q CA -0.366 55.325 55.803 -0.187 0.000 0.932 144 Q CB 1.442 29.988 28.738 -0.321 0.000 1.207 144 Q HN 0.842 nan 8.270 nan 0.000 0.426 145 I N 0.426 120.826 120.570 -0.284 0.000 2.892 145 I HA 0.528 4.701 4.170 0.005 0.000 0.306 145 I C -1.383 174.473 176.117 -0.434 0.000 1.078 145 I CA -1.151 59.974 61.300 -0.291 0.000 1.032 145 I CB 1.744 39.690 38.000 -0.090 0.000 1.229 145 I HN 0.377 nan 8.210 nan 0.000 0.435 146 Y N 2.582 122.799 120.300 -0.140 0.000 2.453 146 Y HA 0.537 5.090 4.550 0.005 0.000 0.326 146 Y C 0.270 176.137 175.900 -0.055 0.000 1.186 146 Y CA -1.012 57.021 58.100 -0.112 0.000 1.200 146 Y CB 1.456 39.836 38.460 -0.134 0.000 1.247 146 Y HN 0.563 nan 8.280 nan 0.000 0.482 147 M N 2.694 122.378 119.600 0.141 0.000 2.220 147 M HA 0.441 4.924 4.480 0.005 0.000 0.343 147 M C -0.279 176.066 176.300 0.074 0.000 1.470 147 M CA -0.245 55.102 55.300 0.078 0.000 1.161 147 M CB -0.445 32.190 32.600 0.059 0.000 1.737 147 M HN 0.658 nan 8.290 nan 0.000 0.464 148 A N 5.461 128.317 122.820 0.061 0.000 2.371 148 A HA 0.275 4.598 4.320 0.005 0.000 0.257 148 A C 0.818 178.424 177.584 0.036 0.000 1.089 148 A CA -0.328 51.740 52.037 0.051 0.000 0.794 148 A CB 0.355 19.383 19.000 0.046 0.000 1.029 148 A HN 0.978 nan 8.150 nan 0.000 0.488 149 K N 0.279 120.696 120.400 0.029 0.000 2.155 149 K HA -0.084 4.239 4.320 0.005 0.000 0.203 149 K C -0.020 176.591 176.600 0.017 0.000 1.052 149 K CA 0.999 57.298 56.287 0.021 0.000 0.948 149 K CB 0.033 32.542 32.500 0.015 0.000 0.728 149 K HN 0.783 nan 8.250 nan 0.000 0.448 150 D N 1.230 121.640 120.400 0.017 0.000 2.325 150 D HA -0.009 4.634 4.640 0.005 0.000 0.251 150 D C 0.164 176.470 176.300 0.009 0.000 1.196 150 D CA -0.073 53.934 54.000 0.011 0.000 0.866 150 D CB 1.062 41.868 40.800 0.010 0.000 1.101 150 D HN -0.080 nan 8.370 nan 0.000 0.476 151 D N 2.479 122.882 120.400 0.004 0.000 2.182 151 D HA -0.191 4.452 4.640 0.005 0.000 0.201 151 D C 1.473 177.761 176.300 -0.020 0.000 0.986 151 D CA 1.022 55.021 54.000 -0.002 0.000 0.847 151 D CB 0.194 40.990 40.800 -0.007 0.000 0.942 151 D HN 0.464 nan 8.370 nan 0.000 0.467 152 Q N 0.582 120.369 119.800 -0.022 0.000 2.119 152 Q HA -0.100 4.243 4.340 0.005 0.000 0.201 152 Q C 1.943 177.931 176.000 -0.020 0.000 0.972 152 Q CA 1.392 57.177 55.803 -0.030 0.000 0.847 152 Q CB -0.173 28.550 28.738 -0.025 0.000 0.903 152 Q HN 0.309 nan 8.270 nan 0.000 0.433 153 Q N -0.421 119.376 119.800 -0.005 0.000 2.135 153 Q HA -0.138 4.206 4.340 0.005 0.000 0.204 153 Q C 1.746 177.750 176.000 0.006 0.000 0.981 153 Q CA 1.385 57.192 55.803 0.006 0.000 0.856 153 Q CB -0.045 28.704 28.738 0.019 0.000 0.902 153 Q HN 0.448 nan 8.270 nan 0.000 0.425 154 N N 0.354 119.058 118.700 0.007 0.000 2.106 154 N HA -0.116 4.627 4.740 0.005 0.000 0.188 154 N C 1.602 177.109 175.510 -0.005 0.000 1.029 154 N CA 1.097 54.153 53.050 0.011 0.000 0.848 154 N CB -0.160 38.343 38.487 0.026 0.000 1.007 154 N HN 0.203 nan 8.380 nan 0.000 0.423 155 R N 0.666 121.150 120.500 -0.026 0.000 2.096 155 R HA -0.086 4.258 4.340 0.005 0.000 0.235 155 R C 1.313 177.586 176.300 -0.046 0.000 1.127 155 R CA 1.236 57.305 56.100 -0.051 0.000 0.968 155 R CB -0.089 30.154 30.300 -0.095 0.000 0.861 155 R HN 0.223 nan 8.270 nan 0.000 0.440 156 D N 0.497 120.875 120.400 -0.036 0.000 2.097 156 D HA -0.127 4.517 4.640 0.005 0.000 0.197 156 D C 1.787 178.062 176.300 -0.041 0.000 0.984 156 D CA 0.726 54.705 54.000 -0.036 0.000 0.826 156 D CB -0.158 40.629 40.800 -0.022 0.000 0.973 156 D HN 0.037 nan 8.370 nan 0.000 0.460 157 I N 0.946 121.502 120.570 -0.024 0.000 2.286 157 I HA -0.173 4.000 4.170 0.005 0.000 0.248 157 I C 2.144 178.220 176.117 -0.068 0.000 1.115 157 I CA 0.889 62.176 61.300 -0.022 0.000 1.392 157 I CB -0.550 37.459 38.000 0.014 0.000 1.065 157 I HN 0.025 nan 8.210 nan 0.000 0.418 158 L N -0.167 121.019 121.223 -0.061 0.000 2.093 158 L HA -0.201 4.142 4.340 0.005 0.000 0.208 158 L C 2.134 178.931 176.870 -0.122 0.000 1.085 158 L CA 1.067 55.857 54.840 -0.083 0.000 0.755 158 L CB -0.635 41.402 42.059 -0.037 0.000 0.904 158 L HN 0.167 nan 8.230 nan 0.000 0.435 159 D N -0.072 120.266 120.400 -0.102 0.000 2.097 159 D HA -0.219 4.424 4.640 0.005 0.000 0.197 159 D C 1.987 178.189 176.300 -0.163 0.000 0.984 159 D CA 1.209 55.142 54.000 -0.111 0.000 0.826 159 D CB -0.030 40.722 40.800 -0.080 0.000 0.973 159 D HN 0.366 nan 8.370 nan 0.000 0.460 160 E N 0.795 120.892 120.200 -0.171 0.000 2.058 160 E HA -0.208 4.145 4.350 0.005 0.000 0.194 160 E C 1.984 178.313 176.600 -0.452 0.000 0.997 160 E CA 1.284 57.545 56.400 -0.231 0.000 0.801 160 E CB -0.024 29.588 29.700 -0.147 0.000 0.746 160 E HN 0.147 nan 8.360 nan 0.000 0.450 161 A N 1.605 124.081 122.820 -0.574 0.000 1.883 161 A HA -0.213 4.110 4.320 0.005 0.000 0.217 161 A C 2.226 179.368 177.584 -0.737 0.000 1.186 161 A CA 1.682 53.048 52.037 -1.119 0.000 0.624 161 A CB -0.542 17.977 19.000 -0.801 0.000 0.822 161 A HN 0.108 nan 8.150 nan 0.000 0.444 162 K N 0.002 120.164 120.400 -0.396 0.000 2.057 162 K HA -0.082 4.241 4.320 0.005 0.000 0.207 162 K C 2.306 178.779 176.600 -0.212 0.000 1.049 162 K CA 1.604 57.747 56.287 -0.241 0.000 0.931 162 K CB -0.373 32.036 32.500 -0.151 0.000 0.714 162 K HN 0.477 nan 8.250 nan 0.000 0.440 163 S N 1.409 116.974 115.700 -0.225 0.000 2.402 163 S HA -0.106 4.368 4.470 0.005 0.000 0.229 163 S C 0.980 175.464 174.600 -0.193 0.000 1.021 163 S CA 1.140 59.240 58.200 -0.167 0.000 0.974 163 S CB -0.105 63.010 63.200 -0.142 0.000 0.800 163 S HN 0.285 nan 8.310 nan 0.000 0.484 164 D N 0.541 120.711 120.400 -0.383 0.000 2.352 164 D HA 0.218 4.861 4.640 0.005 0.000 0.232 164 D C 1.386 177.610 176.300 -0.128 0.000 1.055 164 D CA 0.609 54.307 54.000 -0.503 0.000 0.891 164 D CB -0.305 39.797 40.800 -1.162 0.000 0.897 164 D HN 0.456 nan 8.370 nan 0.000 0.529 165 G N 0.160 108.903 108.800 -0.095 0.000 2.143 165 G HA2 -0.243 3.720 3.960 0.005 0.000 0.249 165 G HA3 -0.243 3.720 3.960 0.005 0.000 0.249 165 G C 0.579 175.516 174.900 0.061 0.000 0.981 165 G CA 0.123 45.241 45.100 0.031 0.000 0.665 165 G HN 0.607 nan 8.290 nan 0.000 0.528 166 A N 0.153 122.942 122.820 -0.052 0.000 2.540 166 A HA 0.589 4.912 4.320 0.005 0.000 0.239 166 A C 1.508 179.148 177.584 0.095 0.000 1.061 166 A CA 1.627 53.708 52.037 0.073 0.000 0.758 166 A CB 0.235 19.136 19.000 -0.164 0.000 0.991 166 A HN 1.532 nan 8.150 nan 0.000 0.502 167 T N -1.219 113.479 114.554 0.241 0.000 3.044 167 T HA 0.590 4.943 4.350 0.005 0.000 0.260 167 T C 0.254 174.967 174.700 0.022 0.000 1.019 167 T CA 0.512 62.719 62.100 0.178 0.000 0.921 167 T CB -0.098 68.933 68.868 0.271 0.000 1.053 167 T HN 1.791 nan 8.240 nan 0.000 0.533 168 A N 0.943 123.698 122.820 -0.108 0.000 2.612 168 A HA 0.696 5.019 4.320 0.005 0.000 0.293 168 A C -1.783 175.728 177.584 -0.122 0.000 1.075 168 A CA -0.890 50.929 52.037 -0.363 0.000 0.680 168 A CB 1.076 19.376 19.000 -1.168 0.000 1.279 168 A HN 0.203 nan 8.150 nan 0.000 0.411 169 I N 1.173 121.704 120.570 -0.065 0.000 2.474 169 I HA 0.431 4.604 4.170 0.005 0.000 0.294 169 I C -0.615 175.544 176.117 0.071 0.000 1.005 169 I CA -0.556 60.760 61.300 0.027 0.000 1.113 169 I CB 1.362 39.359 38.000 -0.004 0.000 1.289 169 I HN 0.522 nan 8.210 nan 0.000 0.436 170 I N 6.449 127.053 120.570 0.057 0.000 2.330 170 I HA 0.201 4.375 4.170 0.005 0.000 0.286 170 I C -0.344 175.718 176.117 -0.093 0.000 1.025 170 I CA -0.679 60.623 61.300 0.004 0.000 1.197 170 I CB 1.353 39.264 38.000 -0.148 0.000 1.358 170 I HN 0.261 nan 8.210 nan 0.000 0.467 171 L N 7.147 128.346 121.223 -0.040 0.000 2.268 171 L HA 0.362 4.705 4.340 0.005 0.000 0.289 171 L C 0.173 176.995 176.870 -0.081 0.000 1.064 171 L CA 0.473 55.274 54.840 -0.065 0.000 0.824 171 L CB 0.731 42.783 42.059 -0.011 0.000 1.202 171 L HN 0.464 nan 8.230 nan 0.000 0.433 172 T N 5.212 119.668 114.554 -0.163 0.000 2.761 172 T HA 0.310 4.663 4.350 0.005 0.000 0.296 172 T C 1.359 176.085 174.700 0.042 0.000 0.934 172 T CA 0.266 62.299 62.100 -0.111 0.000 1.091 172 T CB 1.419 70.119 68.868 -0.281 0.000 0.896 172 T HN 0.768 nan 8.240 nan 0.000 0.515 173 A N 3.459 126.333 122.820 0.090 0.000 2.015 173 A HA 0.012 4.335 4.320 0.005 0.000 0.219 173 A C 0.784 178.430 177.584 0.105 0.000 1.163 173 A CA 0.828 52.928 52.037 0.104 0.000 0.646 173 A CB 0.054 19.125 19.000 0.118 0.000 0.806 173 A HN 0.780 nan 8.150 nan 0.000 0.448 174 D N -0.061 120.401 120.400 0.104 0.000 2.408 174 D HA 0.361 5.004 4.640 0.005 0.000 0.243 174 D C -0.531 175.759 176.300 -0.016 0.000 1.075 174 D CA -0.028 53.999 54.000 0.045 0.000 0.832 174 D CB 1.671 42.512 40.800 0.069 0.000 1.162 174 D HN 0.108 nan 8.370 nan 0.000 0.515 219 K N 1.609 122.015 120.400 0.011 0.000 2.368 219 K HA 0.184 4.508 4.320 0.005 0.000 0.282 219 K C 0.824 177.417 176.600 -0.012 0.000 1.035 219 K CA -0.169 56.121 56.287 0.005 0.000 0.973 219 K CB 0.451 32.963 32.500 0.020 0.000 0.957 219 K HN 0.564 nan 8.250 nan 0.000 0.474 220 Q N 1.346 121.135 119.800 -0.018 0.000 2.311 220 Q HA -0.094 4.249 4.340 0.005 0.000 0.203 220 Q C 0.033 176.030 176.000 -0.006 0.000 0.954 220 Q CA 1.084 56.869 55.803 -0.029 0.000 0.885 220 Q CB 0.247 28.970 28.738 -0.025 0.000 0.963 220 Q HN 0.301 nan 8.270 nan 0.000 0.471 221 K N 0.565 120.971 120.400 0.010 0.000 2.498 221 K HA 0.351 4.674 4.320 0.005 0.000 0.254 221 K C -1.260 175.357 176.600 0.028 0.000 0.933 221 K CA -0.580 55.722 56.287 0.025 0.000 0.806 221 K CB 1.441 33.954 32.500 0.022 0.000 1.301 221 K HN 0.066 nan 8.250 nan 0.000 0.432 222 I N 0.233 120.826 120.570 0.038 0.000 2.664 222 I HA 0.651 4.825 4.170 0.005 0.000 0.308 222 I C -0.263 175.870 176.117 0.026 0.000 0.984 222 I CA -0.539 60.782 61.300 0.034 0.000 1.213 222 I CB 1.958 39.983 38.000 0.041 0.000 1.379 222 I HN 0.675 nan 8.210 nan 0.000 0.501 223 S N 2.281 117.993 115.700 0.020 0.000 2.689 223 S HA 0.612 5.086 4.470 0.005 0.000 0.306 223 S C -2.134 172.472 174.600 0.011 0.000 1.104 223 S CA -1.406 56.802 58.200 0.013 0.000 0.973 223 S CB 1.638 64.844 63.200 0.009 0.000 1.121 223 S HN 0.536 nan 8.310 nan 0.000 0.523 224 P HA -0.143 nan 4.420 nan 0.000 0.216 224 P C 1.625 178.923 177.300 -0.004 0.000 1.154 224 P CA 1.176 64.277 63.100 0.002 0.000 0.865 224 P CB 0.011 31.711 31.700 -0.000 0.000 0.789 225 R N 0.276 120.775 120.500 -0.002 0.000 2.096 225 R HA -0.168 4.175 4.340 0.005 0.000 0.240 225 R C 1.805 178.104 176.300 -0.001 0.000 1.139 225 R CA 2.050 58.148 56.100 -0.003 0.000 0.952 225 R CB -1.458 28.843 30.300 0.002 0.000 0.854 225 R HN 0.126 nan 8.270 nan 0.000 0.436 226 D N -0.071 120.333 120.400 0.006 0.000 2.104 226 D HA -0.154 4.489 4.640 0.005 0.000 0.194 226 D C 2.005 178.307 176.300 0.003 0.000 0.994 226 D CA 1.745 55.752 54.000 0.012 0.000 0.830 226 D CB -0.214 40.598 40.800 0.020 0.000 0.959 226 D HN 0.332 nan 8.370 nan 0.000 0.452 227 I N 1.067 121.636 120.570 -0.001 0.000 2.208 227 I HA -0.246 3.927 4.170 0.005 0.000 0.245 227 I C 2.530 178.626 176.117 -0.034 0.000 1.097 227 I CA 1.119 62.412 61.300 -0.012 0.000 1.363 227 I CB -0.246 37.749 38.000 -0.007 0.000 1.051 227 I HN 0.020 nan 8.210 nan 0.000 0.413 228 E N 1.188 121.365 120.200 -0.038 0.000 2.077 228 E HA -0.260 4.093 4.350 0.005 0.000 0.193 228 E C 2.027 178.565 176.600 -0.104 0.000 0.989 228 E CA 1.437 57.798 56.400 -0.065 0.000 0.800 228 E CB 0.047 29.716 29.700 -0.052 0.000 0.746 228 E HN 0.507 nan 8.360 nan 0.000 0.452 229 E N 0.187 120.346 120.200 -0.068 0.000 2.051 229 E HA -0.196 4.158 4.350 0.005 0.000 0.192 229 E C 2.181 178.742 176.600 -0.064 0.000 0.991 229 E CA 1.101 57.462 56.400 -0.064 0.000 0.799 229 E CB -0.015 29.711 29.700 0.044 0.000 0.748 229 E HN 0.338 nan 8.360 nan 0.000 0.449 230 I N 1.064 121.622 120.570 -0.020 0.000 2.202 230 I HA -0.207 3.966 4.170 0.005 0.000 0.242 230 I C 2.523 178.608 176.117 -0.052 0.000 1.091 230 I CA 1.136 62.433 61.300 -0.006 0.000 1.368 230 I CB -1.434 36.565 38.000 -0.002 0.000 1.058 230 I HN 0.031 nan 8.210 nan 0.000 0.410 231 A N 0.964 123.734 122.820 -0.082 0.000 1.933 231 A HA -0.102 4.221 4.320 0.005 0.000 0.218 231 A C 2.463 179.967 177.584 -0.134 0.000 1.175 231 A CA 1.844 53.823 52.037 -0.097 0.000 0.628 231 A CB -1.282 17.663 19.000 -0.093 0.000 0.814 231 A HN 0.451 nan 8.150 nan 0.000 0.444 232 G N -1.815 106.847 108.800 -0.231 0.000 2.448 232 G HA2 -0.090 3.873 3.960 0.005 0.000 0.218 232 G HA3 -0.090 3.873 3.960 0.005 0.000 0.218 232 G C 1.173 175.876 174.900 -0.329 0.000 1.135 232 G CA 1.117 46.012 45.100 -0.342 0.000 0.784 232 G HN 0.791 nan 8.290 nan 0.000 0.543 233 H N -0.855 118.195 119.070 -0.032 0.000 2.755 233 H HA 0.158 4.717 4.556 0.005 0.000 0.273 233 H C 2.446 177.749 175.328 -0.042 0.000 1.055 233 H CA 0.412 56.439 56.048 -0.034 0.000 1.191 233 H CB 0.859 30.603 29.762 -0.029 0.000 1.536 233 H HN 0.437 nan 8.280 nan 0.000 0.529 234 S N -0.315 115.404 115.700 0.032 0.000 2.425 234 S HA 0.046 4.519 4.470 0.005 0.000 0.225 234 S C 2.114 176.698 174.600 -0.027 0.000 1.024 234 S CA 0.594 58.790 58.200 -0.007 0.000 0.951 234 S CB -0.131 63.050 63.200 -0.032 0.000 0.796 234 S HN 0.541 nan 8.310 nan 0.000 0.498 235 G N 0.919 109.703 108.800 -0.026 0.000 2.175 235 G HA2 -0.236 3.727 3.960 0.005 0.000 0.265 235 G HA3 -0.236 3.727 3.960 0.005 0.000 0.265 235 G C -0.106 174.768 174.900 -0.043 0.000 0.979 235 G CA 0.883 45.964 45.100 -0.032 0.000 0.663 235 G HN 0.600 nan 8.290 nan 0.000 0.533 236 L N 0.151 121.341 121.223 -0.055 0.000 2.393 236 L HA 0.522 4.865 4.340 0.005 0.000 0.260 236 L C -2.149 174.666 176.870 -0.092 0.000 1.002 236 L CA -2.632 52.168 54.840 -0.067 0.000 0.818 236 L CB 2.502 44.519 42.059 -0.071 0.000 1.369 236 L HN -0.180 nan 8.230 nan 0.000 0.412 237 P HA 0.064 nan 4.420 nan 0.000 0.267 237 P C -0.887 176.296 177.300 -0.195 0.000 1.205 237 P CA -0.051 62.938 63.100 -0.185 0.000 0.765 237 P CB 0.793 32.355 31.700 -0.230 0.000 0.828 238 V N 4.981 124.775 119.914 -0.200 0.000 2.370 238 V HA 0.287 4.410 4.120 0.005 0.000 0.283 238 V C 0.149 176.135 176.094 -0.181 0.000 1.023 238 V CA -0.413 61.815 62.300 -0.120 0.000 0.857 238 V CB 0.288 32.065 31.823 -0.077 0.000 0.985 238 V HN 0.323 nan 8.190 nan 0.000 0.443 239 F N 3.467 123.376 119.950 -0.068 0.000 2.396 239 F HA 0.463 4.993 4.527 0.006 0.000 0.343 239 F C 0.381 176.209 175.800 0.046 0.000 1.104 239 F CA -0.415 57.609 58.000 0.040 0.000 1.161 239 F CB 1.550 40.667 39.000 0.195 0.000 1.146 239 F HN 0.173 nan 8.300 nan 0.000 0.522 240 V N 4.139 124.188 119.914 0.224 0.000 2.350 240 V HA 0.261 4.384 4.120 0.005 0.000 0.276 240 V C -0.096 176.122 176.094 0.207 0.000 1.028 240 V CA -0.961 61.431 62.300 0.153 0.000 0.860 240 V CB 1.137 33.016 31.823 0.094 0.000 0.990 240 V HN 0.621 nan 8.190 nan 0.000 0.453 241 K N 3.408 123.867 120.400 0.099 0.000 2.159 241 K HA 0.649 4.972 4.320 0.005 0.000 0.266 241 K C 0.767 177.421 176.600 0.091 0.000 0.975 241 K CA 0.378 56.671 56.287 0.011 0.000 0.865 241 K CB 1.301 33.548 32.500 -0.422 0.000 1.087 241 K HN 0.889 nan 8.250 nan 0.000 0.446 242 G N 3.807 112.630 108.800 0.038 0.000 2.168 242 G HA2 -0.137 3.826 3.960 0.005 0.000 0.197 242 G HA3 -0.137 3.826 3.960 0.005 0.000 0.197 242 G C -0.075 174.830 174.900 0.009 0.000 0.997 242 G CA -0.413 44.641 45.100 -0.077 0.000 0.658 242 G HN 0.488 nan 8.290 nan 0.000 0.513 243 I N 1.133 121.750 120.570 0.077 0.000 2.598 243 I HA 0.193 4.366 4.170 0.005 0.000 0.284 243 I C 1.050 177.217 176.117 0.083 0.000 1.140 243 I CA 0.750 62.109 61.300 0.099 0.000 1.420 243 I CB 1.185 39.264 38.000 0.132 0.000 1.387 243 I HN 0.186 nan 8.210 nan 0.000 0.553 244 Q N 3.970 123.825 119.800 0.091 0.000 2.143 244 Q HA 0.134 4.478 4.340 0.005 0.000 0.242 244 Q C 0.070 176.129 176.000 0.099 0.000 0.790 244 Q CA 0.151 56.003 55.803 0.082 0.000 0.954 244 Q CB 1.215 29.990 28.738 0.062 0.000 1.155 244 Q HN 0.588 nan 8.270 nan 0.000 0.474 245 H N 2.089 121.178 119.070 0.033 0.000 2.489 245 H HA 0.208 4.768 4.556 0.005 0.000 0.343 245 H C -1.883 173.462 175.328 0.028 0.000 1.086 245 H CA -1.777 54.286 56.048 0.025 0.000 1.198 245 H CB 2.418 32.193 29.762 0.021 0.000 1.490 245 H HN -0.211 nan 8.280 nan 0.000 0.504 246 P HA -0.154 nan 4.420 nan 0.000 0.216 246 P C 1.058 178.435 177.300 0.128 0.000 1.150 246 P CA 0.990 64.082 63.100 -0.014 0.000 0.837 246 P CB 0.633 32.266 31.700 -0.112 0.000 0.786 247 E N 0.140 120.542 120.200 0.337 0.000 2.110 247 E HA -0.157 4.196 4.350 0.005 0.000 0.193 247 E C 1.662 178.351 176.600 0.149 0.000 0.988 247 E CA 1.020 57.559 56.400 0.231 0.000 0.804 247 E CB -0.647 29.184 29.700 0.218 0.000 0.745 247 E HN 0.281 nan 8.360 nan 0.000 0.458 248 D N 0.683 121.189 120.400 0.176 0.000 2.144 248 D HA -0.118 4.525 4.640 0.005 0.000 0.199 248 D C 1.830 178.182 176.300 0.086 0.000 0.984 248 D CA 1.357 55.416 54.000 0.098 0.000 0.834 248 D CB -0.236 40.624 40.800 0.100 0.000 0.955 248 D HN 0.154 nan 8.370 nan 0.000 0.465 249 A N 0.679 123.557 122.820 0.097 0.000 1.877 249 A HA -0.233 4.091 4.320 0.005 0.000 0.216 249 A C 2.011 179.626 177.584 0.052 0.000 1.186 249 A CA 2.116 54.198 52.037 0.075 0.000 0.620 249 A CB -0.748 18.296 19.000 0.073 0.000 0.822 249 A HN 0.196 nan 8.150 nan 0.000 0.443 250 D N -0.828 119.603 120.400 0.051 0.000 2.097 250 D HA -0.149 4.494 4.640 0.005 0.000 0.195 250 D C 2.044 178.358 176.300 0.025 0.000 0.989 250 D CA 1.729 55.749 54.000 0.034 0.000 0.827 250 D CB -0.200 40.622 40.800 0.036 0.000 0.966 250 D HN 0.445 nan 8.370 nan 0.000 0.456 251 M N -0.047 119.571 119.600 0.030 0.000 2.108 251 M HA -0.144 4.340 4.480 0.005 0.000 0.261 251 M C 2.320 178.627 176.300 0.012 0.000 1.066 251 M CA 1.535 56.846 55.300 0.018 0.000 1.107 251 M CB -0.249 32.362 32.600 0.018 0.000 1.356 251 M HN 0.126 nan 8.290 nan 0.000 0.406 252 A N 0.554 123.386 122.820 0.020 0.000 1.898 252 A HA -0.122 4.201 4.320 0.005 0.000 0.216 252 A C 2.040 179.621 177.584 -0.006 0.000 1.181 252 A CA 1.417 53.462 52.037 0.013 0.000 0.620 252 A CB -0.826 18.192 19.000 0.031 0.000 0.819 252 A HN 0.456 nan 8.150 nan 0.000 0.442 253 I N -0.629 119.938 120.570 -0.005 0.000 2.252 253 I HA -0.243 3.931 4.170 0.005 0.000 0.245 253 I C 2.344 178.446 176.117 -0.024 0.000 1.102 253 I CA 1.455 62.742 61.300 -0.022 0.000 1.385 253 I CB -0.227 37.765 38.000 -0.014 0.000 1.064 253 I HN 0.257 nan 8.210 nan 0.000 0.414 254 K N 0.634 121.026 120.400 -0.014 0.000 2.211 254 K HA -0.125 4.198 4.320 0.005 0.000 0.203 254 K C 2.402 178.988 176.600 -0.023 0.000 1.050 254 K CA 1.284 57.561 56.287 -0.016 0.000 0.945 254 K CB -0.222 32.273 32.500 -0.008 0.000 0.732 254 K HN 0.330 nan 8.250 nan 0.000 0.451 255 R N 0.650 121.136 120.500 -0.023 0.000 2.297 255 R HA 0.091 4.435 4.340 0.005 0.000 0.197 255 R C 1.411 177.685 176.300 -0.044 0.000 0.943 255 R CA 1.081 57.164 56.100 -0.029 0.000 1.038 255 R CB -0.453 29.835 30.300 -0.021 0.000 0.957 255 R HN 0.413 nan 8.270 nan 0.000 0.484 256 G N -2.602 106.169 108.800 -0.049 0.000 2.183 256 G HA2 0.246 4.209 3.960 0.005 0.000 0.168 256 G HA3 0.246 4.209 3.960 0.005 0.000 0.168 256 G C 0.464 175.316 174.900 -0.081 0.000 1.008 256 G CA 0.135 45.196 45.100 -0.065 0.000 0.677 256 G HN 1.393 nan 8.290 nan 0.000 0.498 257 A N 0.372 123.147 122.820 -0.075 0.000 2.498 257 A HA 0.637 4.960 4.320 0.005 0.000 0.239 257 A C 1.330 178.820 177.584 -0.156 0.000 1.068 257 A CA 1.260 53.234 52.037 -0.105 0.000 0.766 257 A CB 0.448 19.407 19.000 -0.068 0.000 1.003 257 A HN 0.919 nan 8.150 nan 0.000 0.497 258 S N 0.634 116.182 115.700 -0.253 0.000 2.557 258 S HA 0.441 4.914 4.470 0.005 0.000 0.223 258 S C 0.614 174.896 174.600 -0.530 0.000 0.969 258 S CA 0.458 58.465 58.200 -0.321 0.000 0.927 258 S CB 0.097 63.109 63.200 -0.313 0.000 0.806 258 S HN 1.413 nan 8.310 nan 0.000 0.489 259 G N 0.903 109.348 108.800 -0.592 0.000 2.667 259 G HA2 0.532 4.495 3.960 0.005 0.000 0.294 259 G HA3 0.532 4.495 3.960 0.005 0.000 0.294 259 G C -1.832 172.995 174.900 -0.122 0.000 1.467 259 G CA -0.559 44.133 45.100 -0.680 0.000 0.852 259 G HN 0.064 nan 8.290 nan 0.000 0.521 260 I N 1.033 121.702 120.570 0.165 0.000 2.436 260 I HA 0.425 4.598 4.170 0.005 0.000 0.289 260 I C -1.169 175.221 176.117 0.454 0.000 1.010 260 I CA -0.998 60.464 61.300 0.271 0.000 1.098 260 I CB 1.856 39.956 38.000 0.167 0.000 1.266 260 I HN 0.609 nan 8.210 nan 0.000 0.434 261 W N 8.231 129.679 121.300 0.247 0.000 2.363 261 W HA 0.438 5.101 4.660 0.005 0.000 0.314 261 W C -1.205 175.364 176.519 0.083 0.000 0.994 261 W CA -0.935 56.523 57.345 0.189 0.000 1.449 261 W CB 1.249 30.814 29.460 0.175 0.000 1.248 261 W HN 0.087 nan 8.180 nan 0.000 0.409 262 V N 5.948 126.072 119.914 0.350 0.000 2.479 262 V HA 0.314 4.437 4.120 0.005 0.000 0.281 262 V C 0.387 176.528 176.094 0.077 0.000 1.031 262 V CA 0.617 63.047 62.300 0.216 0.000 1.038 262 V CB 0.534 32.531 31.823 0.289 0.000 0.981 262 V HN 0.497 nan 8.190 nan 0.000 0.478 263 S N 3.535 119.224 115.700 -0.018 0.000 2.558 263 S HA 0.403 4.876 4.470 0.005 0.000 0.277 263 S C -0.375 174.033 174.600 -0.320 0.000 1.143 263 S CA -0.595 57.495 58.200 -0.183 0.000 0.865 263 S CB 1.423 64.548 63.200 -0.125 0.000 1.102 263 S HN 0.907 nan 8.310 nan 0.000 0.454 264 N N 1.871 120.388 118.700 -0.304 0.000 2.338 264 N HA 0.214 4.958 4.740 0.005 0.000 0.251 264 N C -0.303 175.059 175.510 -0.247 0.000 1.199 264 N CA -0.303 52.571 53.050 -0.295 0.000 0.879 264 N CB -0.518 37.914 38.487 -0.093 0.000 1.159 264 N HN 0.701 nan 8.380 nan 0.000 0.514 265 H N 0.013 119.070 119.070 -0.022 0.000 2.770 265 H HA -0.118 4.441 4.556 0.005 0.000 0.309 265 H C 1.192 176.498 175.328 -0.036 0.000 1.206 265 H CA 0.829 56.856 56.048 -0.035 0.000 1.147 265 H CB -1.888 27.860 29.762 -0.023 0.000 1.422 265 H HN 0.718 nan 8.280 nan 0.000 0.420 266 G N -0.827 107.978 108.800 0.009 0.000 2.249 266 G HA2 -0.010 3.953 3.960 0.005 0.000 0.273 266 G HA3 -0.010 3.953 3.960 0.005 0.000 0.273 266 G C 0.978 175.888 174.900 0.016 0.000 1.036 266 G CA 1.399 46.498 45.100 -0.001 0.000 0.824 266 G HN 1.950 nan 8.290 nan 0.000 0.504 267 A N -2.212 120.627 122.820 0.031 0.000 2.887 267 A HA -0.258 4.065 4.320 0.005 0.000 0.257 267 A C 1.628 179.263 177.584 0.084 0.000 1.372 267 A CA 2.274 54.347 52.037 0.061 0.000 0.879 267 A CB -1.696 17.341 19.000 0.062 0.000 1.082 267 A HN 1.152 nan 8.150 nan 0.000 0.703 268 R N -1.146 119.401 120.500 0.078 0.000 2.300 268 R HA 0.113 4.456 4.340 0.005 0.000 0.199 268 R C 1.707 178.059 176.300 0.086 0.000 0.920 268 R CA 0.842 56.976 56.100 0.057 0.000 1.046 268 R CB 0.060 30.365 30.300 0.008 0.000 0.984 268 R HN 0.696 nan 8.270 nan 0.000 0.493 269 Q N 0.113 119.991 119.800 0.129 0.000 2.991 269 Q HA 0.171 4.515 4.340 0.005 0.000 0.226 269 Q C 0.048 176.130 176.000 0.137 0.000 1.132 269 Q CA -0.433 55.450 55.803 0.133 0.000 0.378 269 Q CB -0.646 28.211 28.738 0.197 0.000 5.333 269 Q HN 0.043 nan 8.270 nan 0.000 0.348 270 L N 2.013 123.316 121.223 0.133 0.000 2.462 270 L HA 0.102 4.445 4.340 0.005 0.000 0.272 270 L C -0.653 176.315 176.870 0.163 0.000 1.166 270 L CA 0.179 55.097 54.840 0.131 0.000 0.880 270 L CB -0.178 41.938 42.059 0.095 0.000 1.142 270 L HN 0.242 nan 8.230 nan 0.000 0.473 271 Y N 4.413 124.757 120.300 0.073 0.000 2.335 271 Y HA 0.253 4.806 4.550 0.005 0.000 0.323 271 Y C 0.879 176.832 175.900 0.089 0.000 1.224 271 Y CA -0.200 57.955 58.100 0.092 0.000 1.241 271 Y CB 0.630 39.133 38.460 0.071 0.000 1.235 271 Y HN 0.874 nan 8.280 nan 0.000 0.492 272 E N 0.964 120.581 120.200 -0.971 0.000 2.513 272 E HA -0.224 4.130 4.350 0.005 0.000 0.257 272 E C -1.261 175.226 176.600 -0.188 0.000 1.098 272 E CA 0.420 56.437 56.400 -0.637 0.000 0.752 272 E CB -1.183 28.190 29.700 -0.545 0.000 1.324 272 E HN 0.686 nan 8.360 nan 0.000 0.403 273 A N 0.682 123.477 122.820 -0.043 0.000 2.322 273 A HA 0.793 5.117 4.320 0.005 0.000 0.327 273 A C -2.381 175.281 177.584 0.130 0.000 1.134 273 A CA -1.231 50.833 52.037 0.044 0.000 0.831 273 A CB 0.920 19.944 19.000 0.041 0.000 1.288 273 A HN 0.033 nan 8.150 nan 0.000 0.472 274 P HA 0.233 nan 4.420 nan 0.000 0.272 274 P C 0.389 177.710 177.300 0.035 0.000 1.230 274 P CA 0.190 63.347 63.100 0.096 0.000 0.788 274 P CB 0.318 32.053 31.700 0.058 0.000 0.949 275 G N 0.650 109.438 108.800 -0.019 0.000 2.353 275 G HA2 0.001 3.965 3.960 0.005 0.000 0.239 275 G HA3 0.001 3.965 3.960 0.005 0.000 0.239 275 G C 1.282 176.162 174.900 -0.033 0.000 1.295 275 G CA -0.026 45.025 45.100 -0.081 0.000 0.884 275 G HN 0.515 nan 8.290 nan 0.000 0.537 276 S N 2.090 117.793 115.700 0.005 0.000 2.374 276 S HA -0.236 4.238 4.470 0.005 0.000 0.227 276 S C 1.988 176.757 174.600 0.281 0.000 1.037 276 S CA 1.765 60.035 58.200 0.116 0.000 1.024 276 S CB -0.386 62.839 63.200 0.042 0.000 0.861 276 S HN 0.651 nan 8.310 nan 0.000 0.456 277 F N 2.526 122.452 119.950 -0.041 0.000 2.202 277 F HA -0.080 4.451 4.527 0.005 0.000 0.301 277 F C 1.788 177.433 175.800 -0.259 0.000 1.082 277 F CA 1.704 59.460 58.000 -0.407 0.000 1.313 277 F CB -0.569 37.728 39.000 -1.171 0.000 1.024 277 F HN 0.213 nan 8.300 nan 0.000 0.495 278 D N -0.497 119.739 120.400 -0.273 0.000 2.264 278 D HA -0.126 4.517 4.640 0.005 0.000 0.208 278 D C 2.346 178.517 176.300 -0.214 0.000 0.966 278 D CA 1.722 55.562 54.000 -0.267 0.000 0.864 278 D CB -0.426 40.342 40.800 -0.054 0.000 0.933 278 D HN 0.467 nan 8.370 nan 0.000 0.499 279 T N -1.635 112.848 114.554 -0.120 0.000 3.081 279 T HA -0.008 4.346 4.350 0.005 0.000 0.255 279 T C 1.875 176.534 174.700 -0.067 0.000 1.113 279 T CA -0.043 62.018 62.100 -0.065 0.000 1.082 279 T CB -0.062 68.812 68.868 0.010 0.000 0.939 279 T HN -0.003 nan 8.240 nan 0.000 0.506 280 L N 2.545 123.699 121.223 -0.115 0.000 2.005 280 L HA 0.220 4.563 4.340 0.005 0.000 0.207 280 L C -0.918 175.893 176.870 -0.097 0.000 1.072 280 L CA 1.680 56.482 54.840 -0.062 0.000 0.744 280 L CB -1.257 40.720 42.059 -0.137 0.000 0.895 280 L HN 0.084 nan 8.230 nan 0.000 0.433 281 P HA -0.152 nan 4.420 nan 0.000 0.215 281 P C 1.575 178.827 177.300 -0.080 0.000 1.153 281 P CA 2.108 65.134 63.100 -0.122 0.000 0.853 281 P CB -0.264 31.341 31.700 -0.158 0.000 0.788 282 A N -0.780 121.984 122.820 -0.094 0.000 1.933 282 A HA -0.175 4.148 4.320 0.005 0.000 0.218 282 A C 2.230 179.779 177.584 -0.058 0.000 1.175 282 A CA 1.465 53.451 52.037 -0.084 0.000 0.628 282 A CB -1.608 17.321 19.000 -0.118 0.000 0.814 282 A HN 0.123 nan 8.150 nan 0.000 0.444 283 I N -0.363 120.185 120.570 -0.038 0.000 2.202 283 I HA -0.247 3.927 4.170 0.005 0.000 0.242 283 I C 2.976 179.104 176.117 0.019 0.000 1.091 283 I CA 1.017 62.320 61.300 0.004 0.000 1.368 283 I CB -0.335 37.693 38.000 0.046 0.000 1.058 283 I HN 0.341 nan 8.210 nan 0.000 0.410 284 A N 0.473 123.303 122.820 0.018 0.000 1.908 284 A HA -0.242 4.081 4.320 0.005 0.000 0.218 284 A C 2.179 179.771 177.584 0.013 0.000 1.181 284 A CA 1.836 53.889 52.037 0.026 0.000 0.627 284 A CB -0.613 18.401 19.000 0.024 0.000 0.818 284 A HN 0.462 nan 8.150 nan 0.000 0.445 285 E N -1.235 118.963 120.200 -0.004 0.000 2.150 285 E HA -0.170 4.183 4.350 0.005 0.000 0.193 285 E C 2.247 178.846 176.600 -0.002 0.000 0.985 285 E CA 1.111 57.507 56.400 -0.006 0.000 0.814 285 E CB -0.055 29.634 29.700 -0.019 0.000 0.752 285 E HN 0.474 nan 8.360 nan 0.000 0.466 286 R N 0.467 120.966 120.500 -0.002 0.000 2.075 286 R HA -0.037 4.306 4.340 0.005 0.000 0.226 286 R C 2.030 178.338 176.300 0.014 0.000 1.114 286 R CA 0.741 56.844 56.100 0.004 0.000 0.972 286 R CB -0.426 29.876 30.300 0.004 0.000 0.869 286 R HN -0.008 nan 8.270 nan 0.000 0.437 287 V N 1.423 121.350 119.914 0.021 0.000 2.343 287 V HA -0.196 3.928 4.120 0.005 0.000 0.247 287 V C 0.719 176.824 176.094 0.018 0.000 1.051 287 V CA 1.575 63.890 62.300 0.025 0.000 1.036 287 V CB -0.894 30.952 31.823 0.039 0.000 0.654 287 V HN 0.668 nan 8.190 nan 0.000 0.451 288 N N 0.265 118.976 118.700 0.018 0.000 2.705 288 N HA -0.278 4.465 4.740 0.005 0.000 0.255 288 N C 0.559 176.078 175.510 0.015 0.000 1.008 288 N CA 1.251 54.310 53.050 0.014 0.000 0.742 288 N CB -1.084 37.408 38.487 0.009 0.000 0.906 288 N HN 0.794 nan 8.380 nan 0.000 0.541 289 K N -2.941 117.471 120.400 0.021 0.000 3.553 289 K HA -0.298 4.025 4.320 0.005 0.000 0.303 289 K C 1.187 177.795 176.600 0.013 0.000 1.327 289 K CA 1.432 57.731 56.287 0.021 0.000 0.983 289 K CB -1.081 31.430 32.500 0.019 0.000 1.275 289 K HN 0.440 nan 8.250 nan 0.000 0.453 290 R N 1.031 121.536 120.500 0.008 0.000 2.096 290 R HA -0.070 4.273 4.340 0.005 0.000 0.235 290 R C 1.181 177.471 176.300 -0.016 0.000 1.127 290 R CA 1.826 57.923 56.100 -0.004 0.000 0.968 290 R CB -0.019 30.277 30.300 -0.007 0.000 0.861 290 R HN 0.317 nan 8.270 nan 0.000 0.440 291 V N -3.408 116.499 119.914 -0.012 0.000 3.147 291 V HA 0.469 4.592 4.120 0.005 0.000 0.306 291 V C -2.807 173.291 176.094 0.006 0.000 1.209 291 V CA -2.825 59.452 62.300 -0.038 0.000 1.023 291 V CB 2.247 34.014 31.823 -0.093 0.000 1.059 291 V HN -0.131 nan 8.190 nan 0.000 0.435 292 P HA 0.425 nan 4.420 nan 0.000 0.269 292 P C -0.765 176.650 177.300 0.192 0.000 1.209 292 P CA 0.172 63.346 63.100 0.123 0.000 0.776 292 P CB 0.717 32.543 31.700 0.209 0.000 0.876 293 I N 1.745 122.431 120.570 0.194 0.000 2.406 293 I HA 0.239 4.413 4.170 0.005 0.000 0.290 293 I C -0.068 176.142 176.117 0.154 0.000 0.999 293 I CA -1.073 60.347 61.300 0.200 0.000 1.124 293 I CB 1.968 40.063 38.000 0.158 0.000 1.289 293 I HN -0.019 nan 8.210 nan 0.000 0.441 294 V N 6.698 126.653 119.914 0.068 0.000 2.427 294 V HA 0.338 4.462 4.120 0.005 0.000 0.286 294 V C -0.538 175.435 176.094 -0.202 0.000 1.034 294 V CA -0.568 61.552 62.300 -0.299 0.000 0.893 294 V CB 1.575 32.755 31.823 -1.071 0.000 0.982 294 V HN 0.451 nan 8.190 nan 0.000 0.452 295 F N 5.555 125.382 119.950 -0.205 0.000 2.469 295 F HA 0.763 5.293 4.527 0.005 0.000 0.332 295 F C -0.356 175.443 175.800 -0.001 0.000 1.103 295 F CA -0.443 57.543 58.000 -0.023 0.000 0.979 295 F CB 1.530 40.595 39.000 0.108 0.000 1.137 295 F HN 0.711 nan 8.300 nan 0.000 0.463 296 D N 1.345 121.139 120.400 -1.009 0.000 2.664 296 D HA 0.607 5.251 4.640 0.005 0.000 0.292 296 D C -1.491 174.335 176.300 -0.791 0.000 1.214 296 D CA -0.963 52.642 54.000 -0.658 0.000 0.932 296 D CB 1.621 42.391 40.800 -0.050 0.000 1.420 296 D HN 0.514 nan 8.370 nan 0.000 0.471 297 S N -1.241 114.311 115.700 -0.247 0.000 3.740 297 S HA 0.449 4.922 4.470 0.005 0.000 0.803 297 S C 0.466 175.125 174.600 0.097 0.000 0.431 297 S CA 0.410 58.557 58.200 -0.089 0.000 1.396 297 S CB -1.454 61.660 63.200 -0.143 0.000 0.780 297 S HN 1.879 nan 8.310 nan 0.000 1.076 298 G N -0.204 108.707 108.800 0.186 0.000 2.192 298 G HA2 -0.157 3.807 3.960 0.005 0.000 0.193 298 G HA3 -0.157 3.807 3.960 0.005 0.000 0.193 298 G C 0.009 175.224 174.900 0.525 0.000 0.999 298 G CA -0.267 45.041 45.100 0.347 0.000 0.659 298 G HN 1.441 nan 8.290 nan 0.000 0.503 299 V N 2.094 122.254 119.914 0.410 0.000 2.450 299 V HA 0.335 4.459 4.120 0.005 0.000 0.281 299 V C 1.400 177.637 176.094 0.237 0.000 1.019 299 V CA 0.443 62.899 62.300 0.259 0.000 1.062 299 V CB 1.033 32.914 31.823 0.097 0.000 0.979 299 V HN 0.370 nan 8.190 nan 0.000 0.477 300 R N 3.794 124.502 120.500 0.347 0.000 2.513 300 R HA 0.349 4.693 4.340 0.005 0.000 0.245 300 R C 0.459 176.695 176.300 -0.108 0.000 0.908 300 R CA 0.032 56.189 56.100 0.096 0.000 1.023 300 R CB 0.875 31.002 30.300 -0.288 0.000 1.338 300 R HN 0.563 nan 8.270 nan 0.000 0.575 301 R N -1.387 118.914 120.500 -0.332 0.000 2.808 301 R HA 0.389 4.732 4.340 0.005 0.000 0.272 301 R C 0.879 176.961 176.300 -0.363 0.000 0.995 301 R CA -0.264 55.520 56.100 -0.526 0.000 0.917 301 R CB 1.254 31.052 30.300 -0.837 0.000 1.217 301 R HN -0.009 nan 8.270 nan 0.000 0.471 302 G N 0.750 109.348 108.800 -0.337 0.000 2.442 302 G HA2 -0.285 3.678 3.960 0.005 0.000 0.219 302 G HA3 -0.285 3.678 3.960 0.005 0.000 0.219 302 G C 0.775 175.556 174.900 -0.198 0.000 1.141 302 G CA 0.908 45.897 45.100 -0.186 0.000 0.763 302 G HN 0.573 nan 8.290 nan 0.000 0.554 303 E N -0.041 119.981 120.200 -0.296 0.000 2.160 303 E HA -0.077 4.277 4.350 0.005 0.000 0.195 303 E C 2.067 178.525 176.600 -0.236 0.000 0.991 303 E CA 1.039 57.309 56.400 -0.217 0.000 0.810 303 E CB -0.309 29.278 29.700 -0.188 0.000 0.742 303 E HN 0.760 nan 8.360 nan 0.000 0.466 304 H N -0.977 117.762 119.070 -0.552 0.000 2.363 304 H HA -0.030 4.528 4.556 0.005 0.000 0.301 304 H C 2.018 176.975 175.328 -0.618 0.000 1.074 304 H CA 0.873 56.229 56.048 -1.153 0.000 1.354 304 H CB 0.209 28.939 29.762 -1.720 0.000 1.397 304 H HN -0.008 nan 8.280 nan 0.000 0.516 305 V N 1.275 121.085 119.914 -0.173 0.000 2.295 305 V HA -0.293 3.831 4.120 0.005 0.000 0.246 305 V C 2.730 178.829 176.094 0.008 0.000 1.049 305 V CA 1.697 63.987 62.300 -0.018 0.000 1.024 305 V CB -0.915 30.952 31.823 0.073 0.000 0.648 305 V HN 0.531 nan 8.190 nan 0.000 0.447 306 A N -0.153 122.659 122.820 -0.014 0.000 1.877 306 A HA -0.256 4.067 4.320 0.005 0.000 0.216 306 A C 2.307 179.924 177.584 0.055 0.000 1.186 306 A CA 2.134 54.185 52.037 0.024 0.000 0.620 306 A CB -0.477 18.530 19.000 0.012 0.000 0.822 306 A HN 0.555 nan 8.150 nan 0.000 0.443 307 K N -0.381 120.038 120.400 0.032 0.000 2.097 307 K HA -0.041 4.282 4.320 0.005 0.000 0.206 307 K C 2.304 179.040 176.600 0.227 0.000 1.049 307 K CA 1.054 57.416 56.287 0.126 0.000 0.933 307 K CB -0.317 32.209 32.500 0.043 0.000 0.717 307 K HN 0.451 nan 8.250 nan 0.000 0.442 308 A N 1.447 124.359 122.820 0.153 0.000 1.902 308 A HA -0.136 4.187 4.320 0.005 0.000 0.217 308 A C 2.127 179.786 177.584 0.126 0.000 1.181 308 A CA 1.236 53.353 52.037 0.133 0.000 0.623 308 A CB -0.630 18.414 19.000 0.073 0.000 0.818 308 A HN 0.149 nan 8.150 nan 0.000 0.443 309 L N -0.769 120.520 121.223 0.111 0.000 2.017 309 L HA -0.199 4.145 4.340 0.005 0.000 0.208 309 L C 3.055 179.984 176.870 0.098 0.000 1.073 309 L CA 1.108 56.005 54.840 0.096 0.000 0.745 309 L CB -0.511 41.595 42.059 0.078 0.000 0.894 309 L HN 0.435 nan 8.230 nan 0.000 0.432 310 A N -1.203 121.687 122.820 0.115 0.000 2.070 310 A HA -0.144 4.179 4.320 0.005 0.000 0.220 310 A C 2.243 179.896 177.584 0.115 0.000 1.159 310 A CA 1.868 53.976 52.037 0.117 0.000 0.656 310 A CB -0.324 18.760 19.000 0.141 0.000 0.800 310 A HN 0.399 nan 8.150 nan 0.000 0.453 311 S N -2.199 113.580 115.700 0.131 0.000 2.540 311 S HA 0.418 4.891 4.470 0.005 0.000 0.218 311 S C 1.207 175.835 174.600 0.047 0.000 0.977 311 S CA 0.632 58.883 58.200 0.085 0.000 0.918 311 S CB 0.518 63.784 63.200 0.110 0.000 0.806 311 S HN 1.466 nan 8.310 nan 0.000 0.496 312 G N 1.131 109.971 108.800 0.067 0.000 2.205 312 G HA2 -0.087 3.876 3.960 0.005 0.000 0.180 312 G HA3 -0.087 3.876 3.960 0.005 0.000 0.180 312 G C 0.167 175.118 174.900 0.084 0.000 1.004 312 G CA -0.318 44.819 45.100 0.062 0.000 0.670 312 G HN 0.739 nan 8.290 nan 0.000 0.496 313 A N 0.390 123.271 122.820 0.102 0.000 2.407 313 A HA 0.574 4.897 4.320 0.005 0.000 0.248 313 A C 1.101 178.749 177.584 0.105 0.000 1.082 313 A CA 0.788 52.903 52.037 0.130 0.000 0.785 313 A CB 0.360 19.466 19.000 0.177 0.000 1.020 313 A HN 0.168 nan 8.150 nan 0.000 0.489 314 D N -0.322 120.140 120.400 0.103 0.000 2.201 314 D HA 0.088 4.731 4.640 0.005 0.000 0.209 314 D C 0.799 177.139 176.300 0.066 0.000 0.961 314 D CA 2.048 56.100 54.000 0.087 0.000 0.861 314 D CB 0.203 41.067 40.800 0.108 0.000 0.997 314 D HN 0.537 nan 8.370 nan 0.000 0.486 315 V N -1.643 118.302 119.914 0.052 0.000 3.181 315 V HA 0.643 4.766 4.120 0.005 0.000 0.308 315 V C -0.250 175.858 176.094 0.023 0.000 1.214 315 V CA -1.104 61.207 62.300 0.019 0.000 1.053 315 V CB 2.024 33.820 31.823 -0.044 0.000 1.069 315 V HN -0.091 nan 8.190 nan 0.000 0.441 316 V N -1.065 118.879 119.914 0.049 0.000 3.093 316 V HA 1.056 5.179 4.120 0.005 0.000 0.320 316 V C 0.265 176.308 176.094 -0.085 0.000 1.093 316 V CA -0.221 62.112 62.300 0.055 0.000 1.016 316 V CB 1.351 33.280 31.823 0.178 0.000 1.096 316 V HN 2.116 nan 8.190 nan 0.000 0.452 317 A N 2.757 125.497 122.820 -0.133 0.000 2.337 317 A HA 0.858 5.181 4.320 0.005 0.000 0.329 317 A C -0.625 176.898 177.584 -0.103 0.000 1.146 317 A CA -0.829 51.143 52.037 -0.108 0.000 0.800 317 A CB 0.956 19.959 19.000 0.005 0.000 1.220 317 A HN 0.956 nan 8.150 nan 0.000 0.472 318 L N 2.145 123.265 121.223 -0.172 0.000 2.334 318 L HA 0.690 5.033 4.340 0.005 0.000 0.275 318 L C 1.051 177.827 176.870 -0.157 0.000 1.036 318 L CA -0.204 54.473 54.840 -0.270 0.000 0.807 318 L CB 1.811 43.565 42.059 -0.507 0.000 1.231 318 L HN 0.917 nan 8.230 nan 0.000 0.438 319 G N 0.790 109.494 108.800 -0.160 0.000 2.710 319 G HA2 0.156 4.119 3.960 0.005 0.000 0.198 319 G HA3 0.156 4.119 3.960 0.005 0.000 0.198 319 G C 1.012 175.759 174.900 -0.256 0.000 1.797 319 G CA -0.283 44.721 45.100 -0.160 0.000 0.759 319 G HN 0.523 nan 8.290 nan 0.000 0.808 320 R N 1.230 121.546 120.500 -0.307 0.000 2.113 320 R HA -0.114 4.229 4.340 0.005 0.000 0.244 320 R C -0.306 175.610 176.300 -0.640 0.000 1.142 320 R CA 2.272 58.014 56.100 -0.597 0.000 0.953 320 R CB -1.114 28.872 30.300 -0.524 0.000 0.860 320 R HN 0.285 nan 8.270 nan 0.000 0.438 321 P HA -0.117 nan 4.420 nan 0.000 0.216 321 P C 1.380 178.654 177.300 -0.044 0.000 1.150 321 P CA 1.103 64.200 63.100 -0.005 0.000 0.837 321 P CB 0.008 31.772 31.700 0.107 0.000 0.786 322 V N -0.325 119.515 119.914 -0.123 0.000 2.358 322 V HA -0.181 3.943 4.120 0.005 0.000 0.246 322 V C 2.478 178.495 176.094 -0.128 0.000 1.047 322 V CA 1.385 63.621 62.300 -0.106 0.000 1.035 322 V CB -1.183 30.563 31.823 -0.129 0.000 0.658 322 V HN 0.068 nan 8.190 nan 0.000 0.452 323 L N -0.915 120.153 121.223 -0.258 0.000 2.083 323 L HA -0.128 4.215 4.340 0.005 0.000 0.209 323 L C 2.476 179.294 176.870 -0.086 0.000 1.083 323 L CA 2.152 56.832 54.840 -0.267 0.000 0.752 323 L CB -1.198 40.605 42.059 -0.427 0.000 0.899 323 L HN 0.287 nan 8.230 nan 0.000 0.433 324 F N 0.245 120.187 119.950 -0.013 0.000 2.134 324 F HA -0.079 4.453 4.527 0.008 0.000 0.299 324 F C 2.598 178.406 175.800 0.013 0.000 1.097 324 F CA 0.930 58.949 58.000 0.030 0.000 1.264 324 F CB -1.645 37.373 39.000 0.030 0.000 1.001 324 F HN 0.085 nan 8.300 nan 0.000 0.479 325 G N -0.065 108.826 108.800 0.152 0.000 2.440 325 G HA2 -0.243 3.720 3.960 0.005 0.000 0.218 325 G HA3 -0.243 3.720 3.960 0.005 0.000 0.218 325 G C 1.762 176.681 174.900 0.031 0.000 1.154 325 G CA 0.865 46.005 45.100 0.065 0.000 0.767 325 G HN 0.323 nan 8.290 nan 0.000 0.552 326 L N 1.265 122.500 121.223 0.019 0.000 2.017 326 L HA 0.090 4.433 4.340 0.005 0.000 0.208 326 L C 3.153 180.052 176.870 0.048 0.000 1.073 326 L CA 2.162 56.985 54.840 -0.028 0.000 0.745 326 L CB -0.610 41.442 42.059 -0.011 0.000 0.894 326 L HN 0.242 nan 8.230 nan 0.000 0.432 327 A N -0.726 122.193 122.820 0.166 0.000 1.908 327 A HA -0.192 4.131 4.320 0.005 0.000 0.218 327 A C 2.213 179.927 177.584 0.215 0.000 1.181 327 A CA 2.143 54.332 52.037 0.253 0.000 0.627 327 A CB -0.893 18.276 19.000 0.282 0.000 0.818 327 A HN 0.504 nan 8.150 nan 0.000 0.445 328 L N -1.996 119.307 121.223 0.134 0.000 2.240 328 L HA 0.115 4.459 4.340 0.005 0.000 0.211 328 L C 1.848 178.744 176.870 0.044 0.000 1.106 328 L CA 0.890 55.777 54.840 0.078 0.000 0.793 328 L CB -0.026 42.061 42.059 0.046 0.000 0.927 328 L HN 0.512 nan 8.230 nan 0.000 0.446 329 G N -1.473 107.324 108.800 -0.005 0.000 4.956 329 G HA2 0.428 4.391 3.960 0.005 0.000 0.263 329 G HA3 0.428 4.391 3.960 0.005 0.000 0.263 329 G C 0.576 175.325 174.900 -0.252 0.000 0.958 329 G CA 0.184 45.225 45.100 -0.098 0.000 0.749 329 G HN 0.379 nan 8.290 nan 0.000 0.356 330 G N 0.756 109.283 108.800 -0.455 0.000 2.564 330 G HA2 -0.341 3.622 3.960 0.005 0.000 0.273 330 G HA3 -0.341 3.622 3.960 0.005 0.000 0.273 330 G C 1.319 176.022 174.900 -0.329 0.000 1.242 330 G CA 0.667 45.256 45.100 -0.852 0.000 0.951 330 G HN 1.028 nan 8.290 nan 0.000 0.564 331 W N 0.439 121.586 121.300 -0.255 0.000 2.363 331 W HA -0.086 4.578 4.660 0.006 0.000 0.296 331 W C 2.039 178.501 176.519 -0.096 0.000 1.212 331 W CA 1.663 58.938 57.345 -0.117 0.000 1.260 331 W CB -0.725 28.697 29.460 -0.064 0.000 1.131 331 W HN 0.686 nan 8.180 nan 0.000 0.530 332 Q N 0.759 119.908 119.800 -1.084 0.000 2.167 332 Q HA -0.035 4.309 4.340 0.005 0.000 0.202 332 Q C 2.756 178.450 176.000 -0.510 0.000 0.970 332 Q CA 1.669 56.679 55.803 -1.321 0.000 0.855 332 Q CB -0.607 26.863 28.738 -2.113 0.000 0.911 332 Q HN 0.462 nan 8.270 nan 0.000 0.438 333 G N 0.953 109.555 108.800 -0.330 0.000 2.404 333 G HA2 -0.225 3.739 3.960 0.005 0.000 0.215 333 G HA3 -0.225 3.739 3.960 0.005 0.000 0.215 333 G C 1.517 176.410 174.900 -0.012 0.000 1.174 333 G CA 0.813 45.843 45.100 -0.118 0.000 0.780 333 G HN 0.408 nan 8.290 nan 0.000 0.537 334 A N 0.018 122.838 122.820 0.001 0.000 1.902 334 A HA -0.081 4.242 4.320 0.005 0.000 0.217 334 A C 2.208 179.854 177.584 0.104 0.000 1.181 334 A CA 1.768 53.836 52.037 0.051 0.000 0.623 334 A CB -0.795 18.249 19.000 0.073 0.000 0.818 334 A HN 0.484 nan 8.150 nan 0.000 0.443 335 Y N 1.341 121.699 120.300 0.098 0.000 2.165 335 Y HA -0.254 4.299 4.550 0.005 0.000 0.286 335 Y C 2.764 178.769 175.900 0.175 0.000 1.155 335 Y CA 2.001 60.223 58.100 0.204 0.000 1.164 335 Y CB -0.330 38.329 38.460 0.332 0.000 0.978 335 Y HN 0.318 nan 8.280 nan 0.000 0.513 336 S N -0.697 115.190 115.700 0.311 0.000 2.387 336 S HA -0.217 4.256 4.470 0.005 0.000 0.230 336 S C 2.033 176.689 174.600 0.093 0.000 1.035 336 S CA 1.466 59.810 58.200 0.241 0.000 1.014 336 S CB -0.668 62.649 63.200 0.195 0.000 0.836 336 S HN 0.351 nan 8.310 nan 0.000 0.466 337 V N 1.885 121.821 119.914 0.038 0.000 2.379 337 V HA -0.100 4.024 4.120 0.005 0.000 0.245 337 V C 2.137 178.260 176.094 0.048 0.000 1.044 337 V CA 1.345 63.668 62.300 0.039 0.000 1.036 337 V CB -0.705 31.138 31.823 0.033 0.000 0.664 337 V HN 0.421 nan 8.190 nan 0.000 0.453 338 L N 0.104 121.224 121.223 -0.170 0.000 2.046 338 L HA -0.205 4.138 4.340 0.005 0.000 0.208 338 L C 2.403 179.052 176.870 -0.368 0.000 1.077 338 L CA 2.039 56.587 54.840 -0.488 0.000 0.747 338 L CB -0.707 40.781 42.059 -0.953 0.000 0.896 338 L HN 0.389 nan 8.230 nan 0.000 0.432 339 D N -0.600 119.663 120.400 -0.229 0.000 2.117 339 D HA -0.276 4.367 4.640 0.005 0.000 0.197 339 D C 2.066 178.427 176.300 0.102 0.000 0.987 339 D CA 1.189 55.224 54.000 0.057 0.000 0.829 339 D CB -0.123 40.736 40.800 0.099 0.000 0.961 339 D HN 0.310 nan 8.370 nan 0.000 0.460 340 Y N -0.014 120.254 120.300 -0.053 0.000 2.081 340 Y HA -0.277 4.277 4.550 0.006 0.000 0.280 340 Y C 1.967 177.764 175.900 -0.171 0.000 1.163 340 Y CA 1.911 59.928 58.100 -0.139 0.000 1.135 340 Y CB -0.809 37.497 38.460 -0.256 0.000 0.970 340 Y HN 0.011 nan 8.280 nan 0.000 0.498 341 F N 0.400 120.161 119.950 -0.314 0.000 2.171 341 F HA -0.245 4.285 4.527 0.006 0.000 0.300 341 F C 2.824 178.543 175.800 -0.136 0.000 1.090 341 F CA 1.889 59.618 58.000 -0.451 0.000 1.293 341 F CB -0.527 38.004 39.000 -0.782 0.000 1.013 341 F HN 0.168 nan 8.300 nan 0.000 0.486 342 Q N 1.071 121.064 119.800 0.321 0.000 2.084 342 Q HA -0.203 4.140 4.340 0.005 0.000 0.202 342 Q C 2.021 178.091 176.000 0.117 0.000 0.978 342 Q CA 1.639 57.664 55.803 0.370 0.000 0.844 342 Q CB -0.114 28.942 28.738 0.531 0.000 0.898 342 Q HN 0.387 nan 8.270 nan 0.000 0.426 343 K N 0.204 120.612 120.400 0.013 0.000 2.097 343 K HA -0.136 4.188 4.320 0.005 0.000 0.205 343 K C 1.827 178.341 176.600 -0.144 0.000 1.050 343 K CA 1.331 57.588 56.287 -0.049 0.000 0.938 343 K CB -0.079 32.399 32.500 -0.038 0.000 0.718 343 K HN 0.135 nan 8.250 nan 0.000 0.442 344 D N 0.790 120.993 120.400 -0.328 0.000 2.117 344 D HA -0.144 4.500 4.640 0.005 0.000 0.198 344 D C 1.724 177.902 176.300 -0.204 0.000 0.982 344 D CA 0.575 54.345 54.000 -0.383 0.000 0.828 344 D CB 0.052 40.383 40.800 -0.781 0.000 0.967 344 D HN -0.034 nan 8.370 nan 0.000 0.464 345 L N 0.247 121.399 121.223 -0.119 0.000 2.046 345 L HA -0.119 4.224 4.340 0.005 0.000 0.208 345 L C 2.174 179.032 176.870 -0.019 0.000 1.077 345 L CA 1.806 56.632 54.840 -0.023 0.000 0.747 345 L CB -1.035 41.079 42.059 0.091 0.000 0.896 345 L HN 0.010 nan 8.230 nan 0.000 0.432 346 T N -0.738 113.807 114.554 -0.016 0.000 2.720 346 T HA -0.257 4.097 4.350 0.005 0.000 0.268 346 T C 2.003 176.687 174.700 -0.025 0.000 1.037 346 T CA 1.736 63.829 62.100 -0.012 0.000 1.144 346 T CB -0.268 68.597 68.868 -0.005 0.000 0.864 346 T HN 0.257 nan 8.240 nan 0.000 0.444 347 R N 0.827 121.299 120.500 -0.047 0.000 2.081 347 R HA -0.043 4.300 4.340 0.005 0.000 0.235 347 R C 2.231 178.507 176.300 -0.040 0.000 1.131 347 R CA 1.217 57.289 56.100 -0.047 0.000 0.960 347 R CB -0.941 29.319 30.300 -0.067 0.000 0.856 347 R HN 0.252 nan 8.270 nan 0.000 0.436 348 V N 0.702 120.586 119.914 -0.050 0.000 2.407 348 V HA -0.275 3.848 4.120 0.005 0.000 0.248 348 V C 2.284 178.371 176.094 -0.011 0.000 1.055 348 V CA 2.153 64.431 62.300 -0.037 0.000 1.049 348 V CB -0.436 31.357 31.823 -0.051 0.000 0.662 348 V HN 0.374 nan 8.190 nan 0.000 0.455 349 M N -0.787 118.808 119.600 -0.007 0.000 2.117 349 M HA -0.259 4.225 4.480 0.005 0.000 0.262 349 M C 2.359 178.662 176.300 0.005 0.000 1.065 349 M CA 1.944 57.247 55.300 0.005 0.000 1.114 349 M CB -0.547 32.056 32.600 0.006 0.000 1.361 349 M HN 0.330 nan 8.290 nan 0.000 0.408 350 Q N 0.351 120.149 119.800 -0.002 0.000 2.061 350 Q HA -0.160 4.183 4.340 0.005 0.000 0.204 350 Q C 2.053 178.055 176.000 0.003 0.000 0.984 350 Q CA 1.361 57.163 55.803 -0.001 0.000 0.846 350 Q CB -0.298 28.436 28.738 -0.007 0.000 0.902 350 Q HN 0.535 nan 8.270 nan 0.000 0.421 351 L N 0.072 121.296 121.223 0.001 0.000 2.217 351 L HA -0.081 4.262 4.340 0.005 0.000 0.211 351 L C 2.323 179.208 176.870 0.024 0.000 1.107 351 L CA 1.293 56.137 54.840 0.007 0.000 0.783 351 L CB -0.359 41.699 42.059 -0.003 0.000 0.919 351 L HN 0.344 nan 8.230 nan 0.000 0.442 352 T N -3.785 110.786 114.554 0.029 0.000 3.107 352 T HA 0.229 4.582 4.350 0.005 0.000 0.249 352 T C 1.375 176.100 174.700 0.042 0.000 1.096 352 T CA 0.345 62.475 62.100 0.050 0.000 1.012 352 T CB 0.346 69.248 68.868 0.057 0.000 0.977 352 T HN 0.412 nan 8.240 nan 0.000 0.527 353 G N 1.003 109.819 108.800 0.027 0.000 2.176 353 G HA2 -0.229 3.734 3.960 0.005 0.000 0.252 353 G HA3 -0.229 3.734 3.960 0.005 0.000 0.252 353 G C -0.016 174.896 174.900 0.019 0.000 1.024 353 G CA 0.051 45.163 45.100 0.021 0.000 0.755 353 G HN 0.700 nan 8.290 nan 0.000 0.507 354 S N -0.040 115.672 115.700 0.020 0.000 2.429 354 S HA 0.478 4.951 4.470 0.005 0.000 0.302 354 S C 0.904 175.511 174.600 0.012 0.000 1.115 354 S CA -0.455 57.757 58.200 0.019 0.000 1.095 354 S CB 1.875 65.090 63.200 0.024 0.000 0.987 354 S HN 0.350 nan 8.310 nan 0.000 0.474 355 Q N 2.711 122.516 119.800 0.009 0.000 2.354 355 Q HA 0.049 4.392 4.340 0.005 0.000 0.203 355 Q C 0.117 176.119 176.000 0.002 0.000 0.933 355 Q CA 0.789 56.595 55.803 0.004 0.000 0.901 355 Q CB 0.231 28.971 28.738 0.003 0.000 1.007 355 Q HN 0.916 nan 8.270 nan 0.000 0.495 356 N N -3.026 115.677 118.700 0.005 0.000 2.934 356 N HA 0.091 4.835 4.740 0.005 0.000 0.253 356 N C 0.460 175.975 175.510 0.008 0.000 1.466 356 N CA -0.351 52.700 53.050 0.002 0.000 0.858 356 N CB 0.964 39.450 38.487 -0.001 0.000 1.459 356 N HN -0.262 nan 8.380 nan 0.000 0.532 357 V N 0.688 120.605 119.914 0.004 0.000 2.407 357 V HA -0.177 3.946 4.120 0.005 0.000 0.248 357 V C 2.237 178.343 176.094 0.021 0.000 1.055 357 V CA 1.645 63.952 62.300 0.012 0.000 1.049 357 V CB -0.741 31.083 31.823 0.001 0.000 0.662 357 V HN 0.615 nan 8.190 nan 0.000 0.455 358 E N 0.105 120.315 120.200 0.017 0.000 2.085 358 E HA -0.227 4.127 4.350 0.005 0.000 0.194 358 E C 1.978 178.594 176.600 0.026 0.000 0.994 358 E CA 1.462 57.875 56.400 0.022 0.000 0.801 358 E CB -0.513 29.197 29.700 0.017 0.000 0.743 358 E HN 0.592 nan 8.360 nan 0.000 0.453 359 D N 0.822 121.236 120.400 0.023 0.000 2.133 359 D HA -0.150 4.493 4.640 0.005 0.000 0.195 359 D C 2.198 178.520 176.300 0.037 0.000 0.997 359 D CA 0.662 54.678 54.000 0.027 0.000 0.840 359 D CB -0.382 40.431 40.800 0.022 0.000 0.947 359 D HN 0.167 nan 8.370 nan 0.000 0.452 360 L N 0.404 121.650 121.223 0.038 0.000 2.079 360 L HA -0.180 4.163 4.340 0.005 0.000 0.210 360 L C 2.255 179.161 176.870 0.060 0.000 1.081 360 L CA 1.204 56.073 54.840 0.050 0.000 0.752 360 L CB -0.313 41.774 42.059 0.046 0.000 0.896 360 L HN 0.005 nan 8.230 nan 0.000 0.433 361 K N -0.183 120.248 120.400 0.053 0.000 2.283 361 K HA -0.057 4.266 4.320 0.005 0.000 0.202 361 K C 1.831 178.465 176.600 0.057 0.000 1.048 361 K CA 1.014 57.335 56.287 0.057 0.000 0.948 361 K CB -0.226 32.303 32.500 0.049 0.000 0.742 361 K HN 0.376 nan 8.250 nan 0.000 0.458 362 G N 0.854 109.684 108.800 0.051 0.000 3.042 362 G HA2 0.090 4.053 3.960 0.005 0.000 0.212 362 G HA3 0.090 4.053 3.960 0.005 0.000 0.212 362 G C 0.361 175.299 174.900 0.062 0.000 1.166 362 G CA -0.306 44.824 45.100 0.050 0.000 0.767 362 G HN 0.013 nan 8.290 nan 0.000 0.546 363 L N 1.042 122.313 121.223 0.079 0.000 2.461 363 L HA 0.193 4.536 4.340 0.005 0.000 0.272 363 L C -0.234 176.712 176.870 0.128 0.000 1.197 363 L CA -0.486 54.417 54.840 0.105 0.000 0.836 363 L CB 0.602 42.734 42.059 0.123 0.000 1.105 363 L HN -0.011 nan 8.230 nan 0.000 0.477 364 D N 3.043 123.535 120.400 0.154 0.000 2.304 364 D HA 0.436 5.079 4.640 0.005 0.000 0.250 364 D C -0.236 176.271 176.300 0.345 0.000 1.107 364 D CA -0.032 54.090 54.000 0.204 0.000 0.885 364 D CB 1.530 42.420 40.800 0.151 0.000 1.192 364 D HN 0.228 nan 8.370 nan 0.000 0.436 365 L N 1.950 123.354 121.223 0.301 0.000 2.334 365 L HA 0.407 4.750 4.340 0.005 0.000 0.273 365 L C -0.002 177.050 176.870 0.303 0.000 1.013 365 L CA -1.165 53.849 54.840 0.290 0.000 0.816 365 L CB 1.439 43.638 42.059 0.233 0.000 1.278 365 L HN 0.270 nan 8.230 nan 0.000 0.431 366 F N 1.934 121.860 119.950 -0.041 0.000 2.445 366 F HA 0.171 4.701 4.527 0.005 0.000 0.359 366 F C 0.407 176.229 175.800 0.037 0.000 1.101 366 F CA -0.389 57.562 58.000 -0.082 0.000 1.177 366 F CB 0.646 39.373 39.000 -0.454 0.000 1.110 366 F HN 0.394 nan 8.300 nan 0.000 0.522 367 D N 5.701 125.874 120.400 -0.379 0.000 2.339 367 D HA 0.020 4.664 4.640 0.005 0.000 0.256 367 D C -0.532 175.589 176.300 -0.298 0.000 1.214 367 D CA 0.126 53.987 54.000 -0.232 0.000 0.877 367 D CB 0.231 40.900 40.800 -0.218 0.000 1.111 367 D HN 0.704 nan 8.370 nan 0.000 0.478 368 N N 5.049 123.812 118.700 0.105 0.000 2.589 368 N HA 0.172 4.916 4.740 0.005 0.000 0.232 368 N C -1.806 173.730 175.510 0.044 0.000 1.015 368 N CA -1.637 51.573 53.050 0.267 0.000 0.931 368 N CB 1.242 40.048 38.487 0.533 0.000 1.150 368 N HN 0.231 nan 8.380 nan 0.000 0.512 369 P HA -0.069 nan 4.420 nan 0.000 0.233 369 P C 0.309 177.407 177.300 -0.337 0.000 1.167 369 P CA 0.733 63.638 63.100 -0.324 0.000 0.770 369 P CB 0.018 31.435 31.700 -0.471 0.000 0.837 370 Y N 0.308 120.586 120.300 -0.037 0.000 2.475 370 Y HA 0.171 4.725 4.550 0.006 0.000 0.289 370 Y C 2.021 177.957 175.900 0.060 0.000 1.121 370 Y CA 0.724 58.804 58.100 -0.035 0.000 1.257 370 Y CB -0.654 37.707 38.460 -0.165 0.000 1.026 370 Y HN 0.080 nan 8.280 nan 0.000 0.555 371 G N 0.202 109.153 108.800 0.252 0.000 2.562 371 G HA2 -0.423 3.541 3.960 0.005 0.000 0.250 371 G HA3 -0.423 3.541 3.960 0.005 0.000 0.250 371 G C 0.404 175.553 174.900 0.415 0.000 1.269 371 G CA 0.401 45.692 45.100 0.318 0.000 0.919 371 G HN 0.274 nan 8.290 nan 0.000 0.574 372 Y N 1.370 121.836 120.300 0.277 0.000 2.200 372 Y HA 0.049 4.601 4.550 0.003 0.000 0.290 372 Y C 2.959 178.980 175.900 0.201 0.000 1.137 372 Y CA 2.591 60.822 58.100 0.217 0.000 1.163 372 Y CB 0.092 38.637 38.460 0.142 0.000 0.988 372 Y HN 0.455 nan 8.280 nan 0.000 0.518 373 E N -0.732 119.605 120.200 0.228 0.000 2.427 373 E HA -0.103 4.250 4.350 0.005 0.000 0.196 373 E C -0.182 176.510 176.600 0.153 0.000 1.028 373 E CA 0.518 57.001 56.400 0.139 0.000 0.864 373 E CB -0.523 29.278 29.700 0.168 0.000 0.813 373 E HN 0.532 nan 8.360 nan 0.000 0.514 374 Y N 0.000 120.315 120.300 0.025 0.000 2.660 374 Y HA 0.000 4.553 4.550 0.005 0.000 0.201 374 Y CA 0.000 58.090 58.100 -0.017 0.000 1.940 374 Y CB 0.000 38.411 38.460 -0.081 0.000 1.050 374 Y HN 0.000 nan 8.280 nan 0.000 0.758