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 2r3o_1_A DATA FIRST_RESID 1 DATA SEQUENCE MENFQKVEKI GEGTYGVVYK ARNKLTGEVV ALKKIRXXXX XXXVPSTAIR DATA SEQUENCE EISLLKELNH PNIVKLLDVI HTENKLYLVF EFLHQDLKKF MDASALTGIP DATA SEQUENCE LPLIKSYLFQ LLQGLAFCHS HRVLHRDLKP QNLLINTEGA IKLADFGLAR DATA SEQUENCE AFGVPVRTYT HEVVTLWYRA PEILLGXKYY STAVDIWSLG CIFAEMVTRR DATA SEQUENCE ALFPGDSEID QLFRIFRTLG TPDEVVWPGV TSMPDYKPSF PKWARQDFSK DATA SEQUENCE VVPPLDEDGR SLLSQMLHYD PNKRISAKAA LAHPFFQDVT KPVPHLRL VARS RESID RESNAME ATOMNAME SS_SHIFT SHIFT RC_SHIFT HM_SHIFT EF_SHIFT SIGMA FORMAT %4d %4s %4s %9.3f %9.3f %9.3f %9.3f %9.3f %9.3f 1 M HA 0.000 nan 4.480 nan 0.000 0.227 1 M C 0.000 176.293 176.300 -0.012 0.000 1.140 1 M CA 0.000 55.240 55.300 -0.100 0.000 0.988 1 M CB 0.000 32.396 32.600 -0.340 0.000 1.302 2 E N 0.466 120.639 120.200 -0.045 0.000 2.396 2 E HA -0.112 4.241 4.350 0.005 0.000 0.200 2 E C 0.755 177.292 176.600 -0.104 0.000 1.023 2 E CA 1.124 57.487 56.400 -0.061 0.000 0.857 2 E CB -0.563 29.104 29.700 -0.056 0.000 0.775 2 E HN 0.593 nan 8.360 nan 0.000 0.525 3 N N -0.090 118.516 118.700 -0.157 0.000 2.463 3 N HA 0.036 4.779 4.740 0.005 0.000 0.181 3 N C -0.391 174.726 175.510 -0.654 0.000 1.078 3 N CA 0.441 53.248 53.050 -0.406 0.000 0.902 3 N CB 0.120 38.282 38.487 -0.541 0.000 0.970 3 N HN 0.104 nan 8.380 nan 0.000 0.451 4 F N 0.505 120.392 119.950 -0.104 0.000 2.532 4 F HA 0.322 4.852 4.527 0.005 0.000 0.321 4 F C 0.418 176.157 175.800 -0.103 0.000 1.089 4 F CA -1.005 56.935 58.000 -0.100 0.000 0.926 4 F CB 1.726 40.656 39.000 -0.116 0.000 1.168 4 F HN -0.262 nan 8.300 nan 0.000 0.459 5 Q N 3.775 123.629 119.800 0.091 0.000 2.368 5 Q HA 0.324 4.667 4.340 0.005 0.000 0.263 5 Q C -1.104 174.913 176.000 0.029 0.000 1.009 5 Q CA -0.799 55.018 55.803 0.024 0.000 0.818 5 Q CB 1.026 29.762 28.738 -0.004 0.000 1.239 5 Q HN 0.598 nan 8.270 nan 0.000 0.464 6 K N 2.746 123.138 120.400 -0.013 0.000 2.416 6 K HA 0.065 4.388 4.320 0.005 0.000 0.283 6 K C 0.349 176.973 176.600 0.040 0.000 1.037 6 K CA -0.216 56.066 56.287 -0.009 0.000 0.995 6 K CB 1.272 33.674 32.500 -0.163 0.000 0.938 6 K HN 0.494 nan 8.250 nan 0.000 0.475 7 V N 2.600 122.555 119.914 0.069 0.000 2.795 7 V HA -0.051 4.072 4.120 0.005 0.000 0.243 7 V C 0.244 176.388 176.094 0.082 0.000 1.069 7 V CA 1.015 63.341 62.300 0.042 0.000 1.089 7 V CB -0.264 31.546 31.823 -0.021 0.000 0.756 7 V HN 0.986 nan 8.190 nan 0.000 0.471 8 E N -0.766 119.522 120.200 0.147 0.000 2.389 8 E HA 0.257 4.610 4.350 0.005 0.000 0.281 8 E C -0.965 175.689 176.600 0.090 0.000 1.111 8 E CA -0.868 55.612 56.400 0.134 0.000 0.869 8 E CB 1.092 30.827 29.700 0.059 0.000 1.259 8 E HN 0.050 nan 8.360 nan 0.000 0.434 9 K N 2.430 122.777 120.400 -0.089 0.000 2.297 9 K HA 0.293 4.616 4.320 0.005 0.000 0.286 9 K C 0.641 177.124 176.600 -0.196 0.000 1.053 9 K CA -0.309 55.701 56.287 -0.462 0.000 0.940 9 K CB 0.493 32.720 32.500 -0.455 0.000 1.019 9 K HN 0.656 nan 8.250 nan 0.000 0.475 10 I N 0.426 120.896 120.570 -0.168 0.000 4.018 10 I HA 0.419 4.591 4.170 0.005 0.000 0.337 10 I C 0.403 176.489 176.117 -0.051 0.000 1.327 10 I CA -0.402 60.877 61.300 -0.035 0.000 1.100 10 I CB 0.557 38.607 38.000 0.084 0.000 1.025 10 I HN 0.689 nan 8.210 nan 0.000 0.396 11 G N 1.550 110.292 108.800 -0.097 0.000 2.339 11 G HA2 0.188 4.151 3.960 0.005 0.000 0.302 11 G HA3 0.188 4.151 3.960 0.005 0.000 0.302 11 G C -1.907 172.970 174.900 -0.039 0.000 1.425 11 G CA -0.864 44.202 45.100 -0.058 0.000 0.899 11 G HN 0.293 nan 8.290 nan 0.000 0.619 12 E N 0.204 120.414 120.200 0.017 0.000 2.129 12 E HA 0.556 4.908 4.350 0.005 0.000 0.268 12 E C 0.536 177.201 176.600 0.109 0.000 0.900 12 E CA -0.704 55.779 56.400 0.139 0.000 0.755 12 E CB 2.198 31.996 29.700 0.163 0.000 1.117 12 E HN 0.754 nan 8.360 nan 0.000 0.410 13 G N 1.474 110.313 108.800 0.065 0.000 2.557 13 G HA2 0.108 4.070 3.960 0.005 0.000 0.292 13 G HA3 0.108 4.070 3.960 0.005 0.000 0.292 13 G C 0.767 175.639 174.900 -0.047 0.000 1.237 13 G CA -0.379 44.706 45.100 -0.026 0.000 0.978 13 G HN 0.390 nan 8.290 nan 0.000 0.498 14 T N -0.334 114.068 114.554 -0.252 0.000 2.788 14 T HA -0.134 4.219 4.350 0.005 0.000 0.268 14 T C 1.751 176.185 174.700 -0.443 0.000 1.044 14 T CA 1.787 63.632 62.100 -0.425 0.000 1.139 14 T CB -0.290 68.093 68.868 -0.808 0.000 0.867 14 T HN 0.485 nan 8.240 nan 0.000 0.454 15 Y N 0.791 121.057 120.300 -0.056 0.000 2.497 15 Y HA 0.503 5.057 4.550 0.005 0.000 0.265 15 Y C 1.503 177.130 175.900 -0.455 0.000 1.111 15 Y CA -0.326 57.663 58.100 -0.186 0.000 1.288 15 Y CB 0.227 38.565 38.460 -0.204 0.000 1.082 15 Y HN 0.325 nan 8.280 nan 0.000 0.536 16 G N -0.920 107.509 108.800 -0.618 0.000 2.320 16 G HA2 0.290 4.252 3.960 0.005 0.000 0.296 16 G HA3 0.290 4.252 3.960 0.005 0.000 0.296 16 G C -1.841 172.538 174.900 -0.869 0.000 1.306 16 G CA -0.674 43.624 45.100 -1.336 0.000 0.836 16 G HN -0.098 nan 8.290 nan 0.000 0.517 17 V N -0.269 119.309 119.914 -0.561 0.000 2.715 17 V HA 0.568 4.691 4.120 0.005 0.000 0.299 17 V C 0.031 176.138 176.094 0.020 0.000 1.054 17 V CA -0.164 62.118 62.300 -0.031 0.000 1.077 17 V CB 1.161 33.112 31.823 0.214 0.000 0.972 17 V HN 0.766 nan 8.190 nan 0.000 0.484 18 V N 7.558 127.446 119.914 -0.043 0.000 2.417 18 V HA 0.491 4.614 4.120 0.005 0.000 0.291 18 V C -0.887 175.156 176.094 -0.086 0.000 1.024 18 V CA -0.549 61.766 62.300 0.026 0.000 0.861 18 V CB 1.415 33.249 31.823 0.017 0.000 0.985 18 V HN 0.837 nan 8.190 nan 0.000 0.436 19 Y N 2.477 122.812 120.300 0.059 0.000 2.468 19 Y HA 0.481 5.033 4.550 0.003 0.000 0.342 19 Y C 0.313 176.241 175.900 0.046 0.000 1.021 19 Y CA -0.839 57.289 58.100 0.047 0.000 1.079 19 Y CB 1.857 40.331 38.460 0.022 0.000 1.226 19 Y HN 0.504 nan 8.280 nan 0.000 0.460 20 K N 2.150 122.646 120.400 0.159 0.000 2.276 20 K HA 0.761 5.084 4.320 0.005 0.000 0.283 20 K C -1.104 175.506 176.600 0.018 0.000 1.044 20 K CA -0.141 56.150 56.287 0.006 0.000 0.944 20 K CB 0.400 32.806 32.500 -0.156 0.000 1.012 20 K HN 0.791 nan 8.250 nan 0.000 0.472 21 A N 4.065 126.870 122.820 -0.025 0.000 2.566 21 A HA 0.561 4.883 4.320 0.005 0.000 0.292 21 A C -1.453 176.160 177.584 0.047 0.000 1.112 21 A CA -0.913 51.145 52.037 0.034 0.000 0.707 21 A CB 1.535 20.571 19.000 0.060 0.000 1.302 21 A HN 0.821 nan 8.150 nan 0.000 0.409 22 R N 1.246 121.798 120.500 0.087 0.000 2.494 22 R HA 0.304 4.647 4.340 0.005 0.000 0.305 22 R C -0.853 175.504 176.300 0.095 0.000 0.959 22 R CA -0.661 55.480 56.100 0.068 0.000 0.864 22 R CB 1.015 31.315 30.300 0.000 0.000 1.159 22 R HN 0.820 nan 8.270 nan 0.000 0.446 23 N N 3.672 122.400 118.700 0.047 0.000 2.416 23 N HA -0.034 4.709 4.740 0.005 0.000 0.265 23 N C 0.112 175.499 175.510 -0.206 0.000 1.195 23 N CA 0.478 53.390 53.050 -0.230 0.000 0.943 23 N CB 0.994 39.372 38.487 -0.182 0.000 1.115 23 N HN 0.637 nan 8.380 nan 0.000 0.481 24 K N 2.767 123.016 120.400 -0.253 0.000 2.366 24 K HA -0.115 4.208 4.320 0.005 0.000 0.202 24 K C 1.247 177.764 176.600 -0.139 0.000 1.045 24 K CA 1.144 57.334 56.287 -0.162 0.000 0.934 24 K CB 0.295 32.700 32.500 -0.158 0.000 0.746 24 K HN 0.572 nan 8.250 nan 0.000 0.470 25 L N -1.113 120.010 121.223 -0.168 0.000 2.296 25 L HA -0.049 4.294 4.340 0.005 0.000 0.193 25 L C 2.353 179.172 176.870 -0.086 0.000 1.123 25 L CA 1.025 55.793 54.840 -0.119 0.000 0.805 25 L CB -0.810 41.172 42.059 -0.129 0.000 1.004 25 L HN 0.143 nan 8.230 nan 0.000 0.478 26 T N -1.933 112.570 114.554 -0.085 0.000 2.962 26 T HA 0.022 4.375 4.350 0.005 0.000 0.270 26 T C 1.538 176.218 174.700 -0.035 0.000 1.088 26 T CA 0.819 62.890 62.100 -0.048 0.000 1.127 26 T CB -0.237 68.611 68.868 -0.033 0.000 0.883 26 T HN 0.603 nan 8.240 nan 0.000 0.493 27 G N 1.352 110.125 108.800 -0.045 0.000 2.179 27 G HA2 -0.314 3.649 3.960 0.005 0.000 0.260 27 G HA3 -0.314 3.649 3.960 0.005 0.000 0.260 27 G C -0.082 174.813 174.900 -0.007 0.000 0.977 27 G CA 0.291 45.374 45.100 -0.028 0.000 0.641 27 G HN 0.796 nan 8.290 nan 0.000 0.533 28 E N 0.228 120.431 120.200 0.005 0.000 2.502 28 E HA 0.275 4.628 4.350 0.005 0.000 0.261 28 E C 0.144 176.772 176.600 0.047 0.000 0.974 28 E CA 0.007 56.429 56.400 0.037 0.000 0.936 28 E CB 0.465 30.200 29.700 0.058 0.000 0.926 28 E HN 0.160 nan 8.360 nan 0.000 0.459 29 V N 6.025 125.958 119.914 0.031 0.000 2.394 29 V HA 0.321 4.443 4.120 0.005 0.000 0.282 29 V C 0.166 176.274 176.094 0.024 0.000 1.031 29 V CA -0.263 62.017 62.300 -0.033 0.000 0.881 29 V CB 1.054 32.799 31.823 -0.130 0.000 0.982 29 V HN 0.552 nan 8.190 nan 0.000 0.451 30 V N 2.461 122.393 119.914 0.030 0.000 3.167 30 V HA 1.034 5.156 4.120 0.005 0.000 0.310 30 V C -0.278 175.897 176.094 0.136 0.000 1.207 30 V CA -1.050 61.326 62.300 0.126 0.000 1.059 30 V CB 2.028 33.921 31.823 0.117 0.000 1.079 30 V HN 0.966 nan 8.190 nan 0.000 0.446 31 A N 1.482 124.441 122.820 0.231 0.000 2.288 31 A HA 0.857 5.180 4.320 0.005 0.000 0.320 31 A C -1.056 176.635 177.584 0.178 0.000 1.217 31 A CA -0.479 51.709 52.037 0.252 0.000 0.840 31 A CB 0.970 20.149 19.000 0.299 0.000 1.179 31 A HN 1.157 nan 8.150 nan 0.000 0.504 32 L N 2.716 124.013 121.223 0.123 0.000 2.305 32 L HA 0.438 4.780 4.340 0.005 0.000 0.284 32 L C -0.313 176.661 176.870 0.173 0.000 1.013 32 L CA 0.052 54.919 54.840 0.045 0.000 0.819 32 L CB 1.295 43.291 42.059 -0.105 0.000 1.227 32 L HN 0.624 nan 8.230 nan 0.000 0.417 33 K N 5.045 125.564 120.400 0.197 0.000 2.293 33 K HA 0.300 4.623 4.320 0.005 0.000 0.267 33 K C -0.645 176.041 176.600 0.144 0.000 1.010 33 K CA -0.720 55.684 56.287 0.195 0.000 0.875 33 K CB 1.686 34.351 32.500 0.275 0.000 1.106 33 K HN 0.357 nan 8.250 nan 0.000 0.450 34 K N 5.513 125.977 120.400 0.108 0.000 2.250 34 K HA 0.166 4.489 4.320 0.005 0.000 0.280 34 K C -0.259 176.220 176.600 -0.202 0.000 1.098 34 K CA -0.546 55.734 56.287 -0.011 0.000 0.916 34 K CB 0.372 32.942 32.500 0.116 0.000 1.209 34 K HN 0.479 nan 8.250 nan 0.000 0.461 35 I N 3.134 123.520 120.570 -0.306 0.000 2.519 35 I HA 0.334 4.507 4.170 0.005 0.000 0.287 35 I C 0.960 176.866 176.117 -0.351 0.000 1.047 35 I CA 0.403 61.479 61.300 -0.373 0.000 1.381 35 I CB 0.658 38.312 38.000 -0.577 0.000 1.417 35 I HN 0.812 nan 8.210 nan 0.000 0.540 45 P HA 0.347 nan 4.420 nan 0.000 0.271 45 P C 0.779 178.072 177.300 -0.012 0.000 1.216 45 P CA -0.122 62.981 63.100 0.004 0.000 0.776 45 P CB 0.779 32.489 31.700 0.017 0.000 0.881 46 S N 0.470 116.170 115.700 -0.000 0.000 2.423 46 S HA -0.156 4.317 4.470 0.005 0.000 0.231 46 S C 1.820 176.411 174.600 -0.016 0.000 1.014 46 S CA 1.591 59.788 58.200 -0.005 0.000 0.965 46 S CB -0.961 62.245 63.200 0.010 0.000 0.785 46 S HN 0.819 nan 8.310 nan 0.000 0.495 47 T N 1.222 115.768 114.554 -0.013 0.000 2.746 47 T HA -0.010 4.343 4.350 0.005 0.000 0.267 47 T C 1.949 176.622 174.700 -0.045 0.000 1.039 47 T CA 1.125 63.212 62.100 -0.023 0.000 1.142 47 T CB -0.599 68.259 68.868 -0.015 0.000 0.866 47 T HN 0.348 nan 8.240 nan 0.000 0.444 48 A N 2.047 124.847 122.820 -0.034 0.000 1.902 48 A HA 0.081 4.404 4.320 0.005 0.000 0.217 48 A C 2.468 180.012 177.584 -0.068 0.000 1.181 48 A CA 1.466 53.472 52.037 -0.052 0.000 0.623 48 A CB -0.719 18.347 19.000 0.111 0.000 0.818 48 A HN 0.520 nan 8.150 nan 0.000 0.443 49 I N -0.217 120.320 120.570 -0.055 0.000 2.163 49 I HA -0.246 3.927 4.170 0.005 0.000 0.243 49 I C 2.602 178.689 176.117 -0.052 0.000 1.085 49 I CA 1.654 62.915 61.300 -0.065 0.000 1.347 49 I CB -1.372 36.583 38.000 -0.075 0.000 1.044 49 I HN 0.375 nan 8.210 nan 0.000 0.408 50 R N 0.476 120.949 120.500 -0.045 0.000 2.073 50 R HA -0.210 4.133 4.340 0.005 0.000 0.234 50 R C 2.266 178.534 176.300 -0.053 0.000 1.134 50 R CA 1.532 57.609 56.100 -0.037 0.000 0.952 50 R CB -0.350 29.934 30.300 -0.027 0.000 0.850 50 R HN 0.273 nan 8.270 nan 0.000 0.433 51 E N 1.077 121.230 120.200 -0.079 0.000 2.038 51 E HA -0.180 4.173 4.350 0.005 0.000 0.195 51 E C 1.814 178.343 176.600 -0.119 0.000 1.000 51 E CA 1.397 57.735 56.400 -0.103 0.000 0.803 51 E CB -0.091 29.518 29.700 -0.152 0.000 0.750 51 E HN 0.140 nan 8.360 nan 0.000 0.448 52 I N 0.474 120.953 120.570 -0.152 0.000 2.179 52 I HA -0.214 3.959 4.170 0.005 0.000 0.242 52 I C 2.305 178.383 176.117 -0.064 0.000 1.088 52 I CA 1.261 62.484 61.300 -0.130 0.000 1.357 52 I CB -1.322 36.618 38.000 -0.099 0.000 1.051 52 I HN 0.089 nan 8.210 nan 0.000 0.409 53 S N 1.386 117.056 115.700 -0.051 0.000 2.387 53 S HA -0.153 4.320 4.470 0.005 0.000 0.230 53 S C 2.051 176.634 174.600 -0.027 0.000 1.035 53 S CA 1.270 59.451 58.200 -0.032 0.000 1.014 53 S CB -0.461 62.726 63.200 -0.021 0.000 0.836 53 S HN 0.391 nan 8.310 nan 0.000 0.466 54 L N 1.071 122.276 121.223 -0.030 0.000 2.201 54 L HA -0.028 4.315 4.340 0.005 0.000 0.212 54 L C 2.001 178.860 176.870 -0.019 0.000 1.105 54 L CA 0.767 55.594 54.840 -0.023 0.000 0.775 54 L CB -0.733 41.312 42.059 -0.023 0.000 0.913 54 L HN 0.255 nan 8.230 nan 0.000 0.440 55 L N -0.083 121.131 121.223 -0.016 0.000 2.191 55 L HA -0.183 4.160 4.340 0.005 0.000 0.212 55 L C 2.480 179.361 176.870 0.017 0.000 1.103 55 L CA 1.160 56.007 54.840 0.012 0.000 0.769 55 L CB -0.573 41.505 42.059 0.031 0.000 0.908 55 L HN 0.298 nan 8.230 nan 0.000 0.438 56 K N 0.121 120.518 120.400 -0.005 0.000 2.280 56 K HA -0.160 4.163 4.320 0.005 0.000 0.202 56 K C 1.587 178.186 176.600 -0.001 0.000 1.047 56 K CA 1.041 57.323 56.287 -0.009 0.000 0.942 56 K CB 0.008 32.496 32.500 -0.020 0.000 0.739 56 K HN 0.463 nan 8.250 nan 0.000 0.457 57 E N 0.388 120.585 120.200 -0.005 0.000 2.452 57 E HA -0.032 4.321 4.350 0.005 0.000 0.197 57 E C 0.134 176.730 176.600 -0.007 0.000 1.022 57 E CA -0.046 56.349 56.400 -0.008 0.000 0.890 57 E CB 0.259 29.949 29.700 -0.016 0.000 0.918 57 E HN 0.044 nan 8.360 nan 0.000 0.496 58 L N 3.031 124.255 121.223 0.002 0.000 2.384 58 L HA 0.126 4.469 4.340 0.005 0.000 0.258 58 L C -0.905 176.046 176.870 0.136 0.000 1.266 58 L CA 0.035 54.912 54.840 0.062 0.000 1.162 58 L CB -0.431 41.643 42.059 0.024 0.000 1.375 58 L HN -0.176 nan 8.230 nan 0.000 0.420 59 N N 2.647 121.383 118.700 0.059 0.000 2.421 59 N HA 0.392 5.135 4.740 0.005 0.000 0.285 59 N C -1.148 174.108 175.510 -0.424 0.000 1.027 59 N CA -0.396 52.591 53.050 -0.106 0.000 0.918 59 N CB 1.293 39.735 38.487 -0.075 0.000 1.152 59 N HN 0.594 nan 8.380 nan 0.000 0.485 60 H N 0.664 119.442 119.070 -0.488 0.000 3.064 60 H HA 0.309 4.868 4.556 0.005 0.000 0.352 60 H C -2.135 173.003 175.328 -0.317 0.000 1.260 60 H CA -1.089 54.588 56.048 -0.618 0.000 1.160 60 H CB 1.976 31.154 29.762 -0.973 0.000 1.879 60 H HN 0.218 nan 8.280 nan 0.000 0.544 61 P HA -0.027 nan 4.420 nan 0.000 0.222 61 P C -0.260 176.976 177.300 -0.107 0.000 1.147 61 P CA 1.237 64.147 63.100 -0.316 0.000 0.790 61 P CB 0.210 31.682 31.700 -0.381 0.000 0.780 62 N N -1.085 117.682 118.700 0.112 0.000 2.273 62 N HA 0.231 4.974 4.740 0.005 0.000 0.231 62 N C -0.263 175.277 175.510 0.050 0.000 1.134 62 N CA -0.050 53.057 53.050 0.094 0.000 0.856 62 N CB 0.199 38.746 38.487 0.099 0.000 1.068 62 N HN 0.117 nan 8.380 nan 0.000 0.510 63 I N 0.822 121.413 120.570 0.035 0.000 2.447 63 I HA 0.223 4.396 4.170 0.005 0.000 0.287 63 I C -0.299 175.838 176.117 0.034 0.000 1.023 63 I CA -1.108 60.206 61.300 0.023 0.000 1.083 63 I CB 2.236 40.226 38.000 -0.017 0.000 1.245 63 I HN -0.219 nan 8.210 nan 0.000 0.434 64 V N 6.715 126.656 119.914 0.045 0.000 2.475 64 V HA -0.072 4.051 4.120 0.005 0.000 0.292 64 V C 0.789 176.983 176.094 0.166 0.000 1.003 64 V CA 0.177 62.506 62.300 0.049 0.000 1.120 64 V CB 0.085 31.877 31.823 -0.050 0.000 0.937 64 V HN 0.654 nan 8.190 nan 0.000 0.476 65 K N 4.483 124.976 120.400 0.155 0.000 2.412 65 K HA 0.152 4.474 4.320 0.005 0.000 0.281 65 K C -0.419 176.347 176.600 0.278 0.000 1.027 65 K CA -0.635 55.751 56.287 0.166 0.000 0.989 65 K CB 0.499 33.049 32.500 0.084 0.000 0.935 65 K HN 0.515 nan 8.250 nan 0.000 0.475 66 L N 6.951 128.283 121.223 0.182 0.000 2.268 66 L HA 0.157 4.500 4.340 0.005 0.000 0.289 66 L C 0.378 177.190 176.870 -0.097 0.000 1.064 66 L CA 0.266 55.062 54.840 -0.073 0.000 0.824 66 L CB 0.592 42.596 42.059 -0.092 0.000 1.202 66 L HN 0.807 nan 8.230 nan 0.000 0.433 67 L N 2.923 124.072 121.223 -0.123 0.000 2.049 67 L HA 0.193 4.536 4.340 0.005 0.000 0.203 67 L C 0.312 177.146 176.870 -0.060 0.000 1.074 67 L CA 0.749 55.559 54.840 -0.049 0.000 0.749 67 L CB -0.160 41.900 42.059 0.001 0.000 0.907 67 L HN 0.606 nan 8.230 nan 0.000 0.439 68 D N -1.898 118.436 120.400 -0.110 0.000 2.599 68 D HA 0.415 5.058 4.640 0.005 0.000 0.252 68 D C -1.372 174.866 176.300 -0.103 0.000 1.232 68 D CA -0.254 53.708 54.000 -0.063 0.000 0.819 68 D CB 3.613 44.424 40.800 0.018 0.000 1.401 68 D HN -0.357 nan 8.370 nan 0.000 0.429 69 V N 1.777 121.666 119.914 -0.041 0.000 2.487 69 V HA 0.503 4.626 4.120 0.005 0.000 0.298 69 V C -0.186 175.939 176.094 0.052 0.000 1.028 69 V CA -0.554 61.733 62.300 -0.021 0.000 0.860 69 V CB 1.657 33.468 31.823 -0.020 0.000 0.991 69 V HN 0.359 nan 8.190 nan 0.000 0.427 70 I N 4.576 125.207 120.570 0.102 0.000 2.411 70 I HA 0.396 4.569 4.170 0.005 0.000 0.284 70 I C -0.887 175.381 176.117 0.252 0.000 1.012 70 I CA -0.532 60.876 61.300 0.181 0.000 1.119 70 I CB 1.386 39.510 38.000 0.207 0.000 1.261 70 I HN 0.617 nan 8.210 nan 0.000 0.448 71 H N 5.597 124.713 119.070 0.078 0.000 2.595 71 H HA 0.616 5.174 4.556 0.004 0.000 0.313 71 H C -1.085 174.279 175.328 0.060 0.000 1.023 71 H CA -0.601 55.471 56.048 0.039 0.000 1.218 71 H CB 0.933 30.702 29.762 0.013 0.000 1.403 71 H HN 0.621 nan 8.280 nan 0.000 0.477 72 T N 1.919 116.468 114.554 -0.008 0.000 2.933 72 T HA 0.270 4.622 4.350 0.005 0.000 0.305 72 T C -0.127 174.534 174.700 -0.066 0.000 1.092 72 T CA -1.100 60.966 62.100 -0.057 0.000 1.008 72 T CB 1.535 70.453 68.868 0.082 0.000 1.102 72 T HN 0.638 nan 8.240 nan 0.000 0.469 73 E N 1.599 121.740 120.200 -0.098 0.000 2.539 73 E HA -0.267 4.086 4.350 0.005 0.000 0.253 73 E C -0.322 176.238 176.600 -0.067 0.000 1.145 73 E CA 0.333 56.698 56.400 -0.059 0.000 0.738 73 E CB -1.273 28.427 29.700 -0.001 0.000 1.308 73 E HN 0.767 nan 8.360 nan 0.000 0.409 74 N N -0.578 118.027 118.700 -0.158 0.000 2.754 74 N HA -0.150 4.593 4.740 0.005 0.000 0.248 74 N C -0.649 174.900 175.510 0.065 0.000 1.093 74 N CA 1.296 54.332 53.050 -0.024 0.000 0.699 74 N CB -0.315 38.179 38.487 0.012 0.000 1.016 74 N HN 0.220 nan 8.380 nan 0.000 0.552 75 K N 0.397 120.821 120.400 0.040 0.000 2.385 75 K HA 0.614 4.937 4.320 0.005 0.000 0.248 75 K C -0.731 175.830 176.600 -0.064 0.000 0.955 75 K CA -0.768 55.468 56.287 -0.086 0.000 0.816 75 K CB 2.026 34.438 32.500 -0.147 0.000 1.250 75 K HN 0.117 nan 8.250 nan 0.000 0.434 76 L N 3.059 124.055 121.223 -0.378 0.000 2.376 76 L HA 0.453 4.796 4.340 0.005 0.000 0.275 76 L C -1.740 174.818 176.870 -0.519 0.000 0.987 76 L CA -0.399 54.257 54.840 -0.307 0.000 0.828 76 L CB 0.974 42.874 42.059 -0.266 0.000 1.249 76 L HN 0.494 nan 8.230 nan 0.000 0.409 77 Y N 5.086 125.370 120.300 -0.026 0.000 2.393 77 Y HA 0.644 5.196 4.550 0.004 0.000 0.341 77 Y C -0.526 175.315 175.900 -0.099 0.000 0.988 77 Y CA -0.815 57.245 58.100 -0.067 0.000 1.078 77 Y CB 1.813 40.223 38.460 -0.083 0.000 1.203 77 Y HN 0.320 nan 8.280 nan 0.000 0.453 78 L N 4.372 125.611 121.223 0.028 0.000 2.325 78 L HA 0.584 4.927 4.340 0.005 0.000 0.281 78 L C -0.989 175.722 176.870 -0.266 0.000 1.004 78 L CA -1.123 53.615 54.840 -0.170 0.000 0.823 78 L CB 1.551 43.527 42.059 -0.139 0.000 1.236 78 L HN 0.354 nan 8.230 nan 0.000 0.415 79 V N 3.748 123.437 119.914 -0.375 0.000 2.350 79 V HA 0.412 4.535 4.120 0.005 0.000 0.276 79 V C -0.292 175.598 176.094 -0.339 0.000 1.028 79 V CA -0.231 61.890 62.300 -0.298 0.000 0.860 79 V CB 0.941 32.621 31.823 -0.239 0.000 0.990 79 V HN 0.385 nan 8.190 nan 0.000 0.453 80 F N 2.000 121.956 119.950 0.010 0.000 2.575 80 F HA 0.469 4.998 4.527 0.004 0.000 0.330 80 F C 0.692 176.529 175.800 0.061 0.000 1.056 80 F CA -1.051 56.972 58.000 0.039 0.000 0.964 80 F CB 1.289 40.316 39.000 0.044 0.000 1.258 80 F HN 0.608 nan 8.300 nan 0.000 0.484 81 E N 1.373 121.749 120.200 0.292 0.000 2.415 81 E HA 0.048 4.401 4.350 0.005 0.000 0.262 81 E C -1.387 175.340 176.600 0.212 0.000 1.038 81 E CA -0.279 56.242 56.400 0.201 0.000 0.921 81 E CB 0.668 30.449 29.700 0.135 0.000 0.950 81 E HN 0.461 nan 8.360 nan 0.000 0.438 82 F N 3.807 123.778 119.950 0.036 0.000 2.404 82 F HA 0.447 4.976 4.527 0.004 0.000 0.339 82 F C -1.328 174.436 175.800 -0.060 0.000 1.105 82 F CA -0.722 57.261 58.000 -0.028 0.000 1.087 82 F CB 0.739 39.697 39.000 -0.070 0.000 1.143 82 F HN 0.417 nan 8.300 nan 0.000 0.491 83 L N 5.612 126.267 121.223 -0.946 0.000 2.370 83 L HA 0.334 4.677 4.340 0.005 0.000 0.266 83 L C 0.334 176.535 176.870 -1.116 0.000 1.002 83 L CA -0.513 53.901 54.840 -0.710 0.000 0.818 83 L CB 1.951 43.794 42.059 -0.359 0.000 1.325 83 L HN 0.636 nan 8.230 nan 0.000 0.418 84 H N -0.454 118.279 119.070 -0.562 0.000 2.524 84 H HA 0.115 4.673 4.556 0.005 0.000 0.282 84 H C 0.042 175.246 175.328 -0.206 0.000 1.016 84 H CA 0.692 56.540 56.048 -0.333 0.000 1.270 84 H CB 0.310 30.036 29.762 -0.060 0.000 1.394 84 H HN 0.474 nan 8.280 nan 0.000 0.568 85 Q N 0.316 120.037 119.800 -0.131 0.000 2.482 85 Q HA 0.213 4.556 4.340 0.005 0.000 0.286 85 Q C -1.706 174.224 176.000 -0.117 0.000 1.007 85 Q CA -1.022 54.736 55.803 -0.076 0.000 0.801 85 Q CB 1.967 30.701 28.738 -0.007 0.000 1.455 85 Q HN 0.307 nan 8.270 nan 0.000 0.398 86 D N 0.610 120.971 120.400 -0.065 0.000 2.326 86 D HA 0.227 4.870 4.640 0.005 0.000 0.248 86 D C 0.473 176.768 176.300 -0.009 0.000 1.001 86 D CA -0.738 53.217 54.000 -0.075 0.000 0.961 86 D CB 1.020 41.776 40.800 -0.073 0.000 1.183 86 D HN 0.447 nan 8.370 nan 0.000 0.502 87 L N 0.750 121.953 121.223 -0.033 0.000 2.131 87 L HA -0.041 4.302 4.340 0.005 0.000 0.210 87 L C 2.023 178.965 176.870 0.120 0.000 1.092 87 L CA 1.734 56.610 54.840 0.060 0.000 0.759 87 L CB -0.682 41.369 42.059 -0.013 0.000 0.903 87 L HN 0.662 nan 8.230 nan 0.000 0.435 88 K N -0.517 119.916 120.400 0.054 0.000 2.026 88 K HA -0.229 4.094 4.320 0.005 0.000 0.208 88 K C 2.247 178.899 176.600 0.085 0.000 1.048 88 K CA 1.582 57.907 56.287 0.064 0.000 0.929 88 K CB -0.071 32.445 32.500 0.027 0.000 0.713 88 K HN 0.231 nan 8.250 nan 0.000 0.439 89 K N -0.259 120.191 120.400 0.083 0.000 2.032 89 K HA -0.176 4.147 4.320 0.005 0.000 0.209 89 K C 2.021 178.711 176.600 0.151 0.000 1.048 89 K CA 1.714 58.058 56.287 0.096 0.000 0.927 89 K CB -0.279 32.270 32.500 0.082 0.000 0.712 89 K HN 0.118 nan 8.250 nan 0.000 0.441 90 F N 1.363 121.331 119.950 0.031 0.000 2.171 90 F HA -0.177 4.353 4.527 0.004 0.000 0.300 90 F C 1.987 177.829 175.800 0.069 0.000 1.090 90 F CA 1.484 59.518 58.000 0.057 0.000 1.293 90 F CB -0.085 38.959 39.000 0.073 0.000 1.013 90 F HN -0.006 nan 8.300 nan 0.000 0.486 91 M N -0.428 119.204 119.600 0.053 0.000 2.175 91 M HA -0.184 4.299 4.480 0.005 0.000 0.264 91 M C 1.728 177.993 176.300 -0.057 0.000 1.063 91 M CA 1.549 56.826 55.300 -0.038 0.000 1.119 91 M CB -0.576 32.065 32.600 0.068 0.000 1.377 91 M HN 0.009 nan 8.290 nan 0.000 0.415 92 D N 0.809 121.206 120.400 -0.005 0.000 2.097 92 D HA -0.095 4.548 4.640 0.005 0.000 0.195 92 D C 1.926 178.206 176.300 -0.035 0.000 0.989 92 D CA 1.634 55.632 54.000 -0.003 0.000 0.827 92 D CB -0.191 40.624 40.800 0.025 0.000 0.966 92 D HN 0.312 nan 8.370 nan 0.000 0.456 93 A N 0.242 123.033 122.820 -0.048 0.000 2.067 93 A HA -0.078 4.245 4.320 0.005 0.000 0.219 93 A C 1.973 179.481 177.584 -0.127 0.000 1.158 93 A CA 1.353 53.355 52.037 -0.058 0.000 0.661 93 A CB -0.090 18.904 19.000 -0.009 0.000 0.801 93 A HN 0.191 nan 8.150 nan 0.000 0.452 94 S N -0.447 115.118 115.700 -0.224 0.000 2.572 94 S HA 0.449 4.922 4.470 0.005 0.000 0.228 94 S C 1.699 176.218 174.600 -0.135 0.000 0.963 94 S CA 0.309 58.367 58.200 -0.236 0.000 0.939 94 S CB 0.301 63.245 63.200 -0.428 0.000 0.804 94 S HN 0.705 nan 8.310 nan 0.000 0.480 95 A N 2.753 125.518 122.820 -0.092 0.000 1.903 95 A HA -0.095 4.228 4.320 0.005 0.000 0.219 95 A C 2.033 179.587 177.584 -0.051 0.000 1.191 95 A CA 1.254 53.256 52.037 -0.058 0.000 0.638 95 A CB -0.769 18.209 19.000 -0.037 0.000 0.823 95 A HN 0.473 nan 8.150 nan 0.000 0.451 96 L N -1.289 119.905 121.223 -0.048 0.000 2.042 96 L HA -0.154 4.189 4.340 0.005 0.000 0.210 96 L C 2.645 179.491 176.870 -0.041 0.000 1.076 96 L CA 2.382 57.199 54.840 -0.039 0.000 0.749 96 L CB -0.861 41.178 42.059 -0.033 0.000 0.893 96 L HN 0.580 nan 8.230 nan 0.000 0.432 97 T N -1.905 112.620 114.554 -0.050 0.000 2.975 97 T HA 0.318 4.671 4.350 0.005 0.000 0.257 97 T C 0.681 175.353 174.700 -0.047 0.000 1.003 97 T CA 0.647 62.720 62.100 -0.044 0.000 0.932 97 T CB 0.122 68.965 68.868 -0.042 0.000 1.087 97 T HN 0.575 nan 8.240 nan 0.000 0.512 98 G N 1.485 110.248 108.800 -0.063 0.000 2.755 98 G HA2 -0.159 3.804 3.960 0.005 0.000 0.686 98 G HA3 -0.159 3.804 3.960 0.005 0.000 0.686 98 G C -0.539 174.325 174.900 -0.060 0.000 1.427 98 G CA -0.466 44.598 45.100 -0.059 0.000 0.873 98 G HN 0.568 nan 8.290 nan 0.000 0.580 99 I N 2.474 123.018 120.570 -0.043 0.000 2.471 99 I HA 0.201 4.374 4.170 0.005 0.000 0.286 99 I C -1.510 174.625 176.117 0.030 0.000 1.079 99 I CA -1.510 59.791 61.300 0.001 0.000 1.398 99 I CB 0.891 38.949 38.000 0.097 0.000 1.403 99 I HN 0.238 nan 8.210 nan 0.000 0.530 100 P HA -0.070 nan 4.420 nan 0.000 0.264 100 P C 0.617 177.934 177.300 0.029 0.000 1.183 100 P CA -0.180 62.931 63.100 0.017 0.000 0.763 100 P CB 0.620 32.325 31.700 0.008 0.000 0.807 101 L N 7.086 128.332 121.223 0.039 0.000 2.043 101 L HA -0.139 4.203 4.340 0.005 0.000 0.212 101 L C -0.905 175.984 176.870 0.031 0.000 1.075 101 L CA 2.567 57.449 54.840 0.071 0.000 0.752 101 L CB -1.820 40.288 42.059 0.081 0.000 0.891 101 L HN 0.427 nan 8.230 nan 0.000 0.432 102 P HA -0.163 nan 4.420 nan 0.000 0.218 102 P C 1.783 179.037 177.300 -0.077 0.000 1.148 102 P CA 1.068 64.133 63.100 -0.059 0.000 0.822 102 P CB -0.038 31.628 31.700 -0.057 0.000 0.784 103 L N -1.023 120.143 121.223 -0.094 0.000 2.131 103 L HA -0.001 4.342 4.340 0.005 0.000 0.206 103 L C 2.121 178.833 176.870 -0.264 0.000 1.087 103 L CA 1.469 56.161 54.840 -0.246 0.000 0.767 103 L CB -1.120 40.797 42.059 -0.237 0.000 0.917 103 L HN -0.139 nan 8.230 nan 0.000 0.441 104 I N -0.309 120.245 120.570 -0.027 0.000 2.179 104 I HA -0.335 3.838 4.170 0.005 0.000 0.242 104 I C 2.540 178.775 176.117 0.196 0.000 1.088 104 I CA 1.592 62.985 61.300 0.155 0.000 1.357 104 I CB -0.379 37.778 38.000 0.261 0.000 1.051 104 I HN 0.311 nan 8.210 nan 0.000 0.409 105 K N 0.544 121.033 120.400 0.149 0.000 2.057 105 K HA -0.231 4.092 4.320 0.005 0.000 0.207 105 K C 2.355 179.085 176.600 0.216 0.000 1.049 105 K CA 1.907 58.290 56.287 0.161 0.000 0.931 105 K CB -0.124 32.291 32.500 -0.143 0.000 0.714 105 K HN 0.158 nan 8.250 nan 0.000 0.440 106 S N -0.556 115.192 115.700 0.080 0.000 2.368 106 S HA -0.144 4.329 4.470 0.005 0.000 0.224 106 S C 1.898 176.652 174.600 0.256 0.000 1.029 106 S CA 0.867 59.133 58.200 0.111 0.000 0.988 106 S CB -0.365 62.827 63.200 -0.014 0.000 0.838 106 S HN 0.391 nan 8.310 nan 0.000 0.462 107 Y N 1.218 121.585 120.300 0.111 0.000 2.145 107 Y HA 0.008 4.561 4.550 0.005 0.000 0.286 107 Y C 2.320 178.262 175.900 0.071 0.000 1.145 107 Y CA 0.590 58.735 58.100 0.076 0.000 1.148 107 Y CB -1.313 37.196 38.460 0.080 0.000 0.981 107 Y HN 0.300 nan 8.280 nan 0.000 0.507 108 L N -0.781 120.608 121.223 0.277 0.000 2.012 108 L HA -0.233 4.110 4.340 0.005 0.000 0.210 108 L C 2.277 179.208 176.870 0.102 0.000 1.073 108 L CA 1.571 56.507 54.840 0.160 0.000 0.748 108 L CB -1.170 40.933 42.059 0.073 0.000 0.891 108 L HN 0.141 nan 8.230 nan 0.000 0.431 109 F N 0.167 120.049 119.950 -0.114 0.000 2.126 109 F HA -0.266 4.264 4.527 0.005 0.000 0.299 109 F C 2.484 178.128 175.800 -0.261 0.000 1.096 109 F CA 2.050 59.728 58.000 -0.536 0.000 1.255 109 F CB -0.350 38.325 39.000 -0.542 0.000 0.997 109 F HN 0.246 nan 8.300 nan 0.000 0.479 110 Q N -0.079 119.675 119.800 -0.077 0.000 2.119 110 Q HA -0.146 4.197 4.340 0.005 0.000 0.201 110 Q C 2.368 178.289 176.000 -0.132 0.000 0.972 110 Q CA 1.658 57.393 55.803 -0.113 0.000 0.847 110 Q CB -0.271 28.491 28.738 0.040 0.000 0.903 110 Q HN 0.458 nan 8.270 nan 0.000 0.433 111 L N 0.285 121.461 121.223 -0.078 0.000 2.083 111 L HA -0.191 4.152 4.340 0.005 0.000 0.209 111 L C 2.243 179.043 176.870 -0.117 0.000 1.083 111 L CA 0.868 55.665 54.840 -0.072 0.000 0.752 111 L CB -0.345 41.699 42.059 -0.026 0.000 0.899 111 L HN 0.257 nan 8.230 nan 0.000 0.433 112 L N -0.814 120.312 121.223 -0.162 0.000 2.093 112 L HA -0.215 4.128 4.340 0.005 0.000 0.208 112 L C 2.684 179.398 176.870 -0.260 0.000 1.085 112 L CA 1.155 55.887 54.840 -0.179 0.000 0.755 112 L CB -0.397 41.552 42.059 -0.184 0.000 0.904 112 L HN 0.325 nan 8.230 nan 0.000 0.435 113 Q N -0.412 119.173 119.800 -0.358 0.000 2.084 113 Q HA -0.151 4.192 4.340 0.005 0.000 0.202 113 Q C 2.323 178.081 176.000 -0.403 0.000 0.978 113 Q CA 1.475 57.079 55.803 -0.332 0.000 0.844 113 Q CB -0.412 28.158 28.738 -0.280 0.000 0.898 113 Q HN 0.605 nan 8.270 nan 0.000 0.426 114 G N 0.868 109.439 108.800 -0.382 0.000 2.418 114 G HA2 -0.214 3.749 3.960 0.005 0.000 0.217 114 G HA3 -0.214 3.749 3.960 0.005 0.000 0.217 114 G C 1.405 176.053 174.900 -0.421 0.000 1.158 114 G CA 0.453 45.256 45.100 -0.495 0.000 0.771 114 G HN 0.153 nan 8.290 nan 0.000 0.545 115 L N 0.610 121.650 121.223 -0.306 0.000 2.017 115 L HA -0.082 4.261 4.340 0.005 0.000 0.208 115 L C 3.464 180.017 176.870 -0.527 0.000 1.073 115 L CA 1.087 55.665 54.840 -0.436 0.000 0.745 115 L CB -0.543 41.342 42.059 -0.289 0.000 0.894 115 L HN 0.325 nan 8.230 nan 0.000 0.432 116 A N -0.066 122.585 122.820 -0.282 0.000 1.917 116 A HA -0.304 4.019 4.320 0.005 0.000 0.219 116 A C 2.150 179.654 177.584 -0.133 0.000 1.182 116 A CA 1.925 53.875 52.037 -0.145 0.000 0.633 116 A CB -0.868 18.071 19.000 -0.101 0.000 0.819 116 A HN 0.428 nan 8.150 nan 0.000 0.448 117 F N 0.417 120.165 119.950 -0.337 0.000 2.051 117 F HA -0.217 4.313 4.527 0.005 0.000 0.296 117 F C 2.546 178.271 175.800 -0.125 0.000 1.122 117 F CA 1.713 59.566 58.000 -0.245 0.000 1.201 117 F CB -0.856 37.862 39.000 -0.471 0.000 0.978 117 F HN 0.303 nan 8.300 nan 0.000 0.472 118 C N 0.390 119.489 119.300 -0.334 0.000 2.413 118 C HA -0.224 4.239 4.460 0.005 0.000 0.276 118 C C 2.684 177.628 174.990 -0.076 0.000 1.236 118 C CA 1.657 60.465 59.018 -0.351 0.000 1.735 118 C CB -1.901 25.391 27.740 -0.746 0.000 2.031 118 C HN 0.572 nan 8.230 nan 0.000 0.474 119 H N 0.731 119.761 119.070 -0.065 0.000 2.421 119 H HA -0.132 4.427 4.556 0.005 0.000 0.298 119 H C 2.444 177.723 175.328 -0.083 0.000 1.087 119 H CA 1.442 57.486 56.048 -0.006 0.000 1.330 119 H CB -0.089 29.695 29.762 0.037 0.000 1.388 119 H HN 0.616 nan 8.280 nan 0.000 0.526 120 S N 0.220 115.880 115.700 -0.067 0.000 2.474 120 S HA -0.156 4.317 4.470 0.005 0.000 0.235 120 S C 1.196 175.577 174.600 -0.365 0.000 0.997 120 S CA 1.067 59.140 58.200 -0.212 0.000 0.949 120 S CB -0.225 62.800 63.200 -0.290 0.000 0.766 120 S HN 0.530 nan 8.310 nan 0.000 0.517 121 H N 0.579 119.503 119.070 -0.244 0.000 2.520 121 H HA 0.458 5.017 4.556 0.005 0.000 0.284 121 H C 0.155 175.429 175.328 -0.090 0.000 1.037 121 H CA -0.361 55.559 56.048 -0.213 0.000 1.168 121 H CB 0.314 29.867 29.762 -0.349 0.000 1.497 121 H HN 0.015 nan 8.280 nan 0.000 0.547 122 R N -0.243 120.278 120.500 0.036 0.000 3.641 122 R HA -0.117 4.225 4.340 0.005 0.000 0.286 122 R C -1.221 175.145 176.300 0.109 0.000 1.153 122 R CA 0.232 56.370 56.100 0.063 0.000 0.775 122 R CB -2.778 27.539 30.300 0.027 0.000 1.215 122 R HN 0.137 nan 8.270 nan 0.000 0.474 123 V N 1.489 121.505 119.914 0.169 0.000 2.417 123 V HA 0.466 4.589 4.120 0.005 0.000 0.291 123 V C 0.534 176.902 176.094 0.457 0.000 1.024 123 V CA -0.809 61.633 62.300 0.237 0.000 0.861 123 V CB 1.930 33.870 31.823 0.195 0.000 0.985 123 V HN 0.033 nan 8.190 nan 0.000 0.436 124 L N 3.490 124.944 121.223 0.385 0.000 2.352 124 L HA 0.524 4.867 4.340 0.005 0.000 0.269 124 L C 1.210 178.181 176.870 0.168 0.000 1.034 124 L CA -0.143 54.943 54.840 0.410 0.000 0.806 124 L CB 0.901 43.106 42.059 0.243 0.000 1.244 124 L HN 0.654 nan 8.230 nan 0.000 0.447 125 H N 1.716 120.608 119.070 -0.295 0.000 2.320 125 H HA 0.118 4.677 4.556 0.004 0.000 0.309 125 H C 0.719 175.884 175.328 -0.273 0.000 1.057 125 H CA 1.656 57.195 56.048 -0.848 0.000 1.374 125 H CB 0.574 29.542 29.762 -1.324 0.000 1.421 125 H HN 0.587 nan 8.280 nan 0.000 0.532 126 R N -1.006 119.572 120.500 0.130 0.000 3.590 126 R HA -0.171 4.172 4.340 0.005 0.000 0.463 126 R C -0.354 176.019 176.300 0.122 0.000 0.657 126 R CA 1.392 57.560 56.100 0.113 0.000 1.512 126 R CB -1.512 28.863 30.300 0.125 0.000 2.154 126 R HN 0.334 nan 8.270 nan 0.000 0.409 127 D N 0.461 121.030 120.400 0.282 0.000 2.940 127 D HA 0.274 4.917 4.640 0.005 0.000 0.366 127 D C -0.472 175.766 176.300 -0.103 0.000 1.446 127 D CA -0.198 53.882 54.000 0.132 0.000 0.780 127 D CB 0.371 41.263 40.800 0.153 0.000 1.206 127 D HN 0.096 nan 8.370 nan 0.000 0.454 128 L N 1.682 122.687 121.223 -0.364 0.000 2.490 128 L HA 0.191 4.534 4.340 0.005 0.000 0.274 128 L C 0.535 177.174 176.870 -0.385 0.000 1.201 128 L CA 0.683 55.189 54.840 -0.557 0.000 0.869 128 L CB 0.409 42.231 42.059 -0.396 0.000 1.123 128 L HN 0.196 nan 8.230 nan 0.000 0.484 129 K N 1.971 122.087 120.400 -0.474 0.000 2.625 129 K HA 0.335 4.658 4.320 0.005 0.000 0.284 129 K C -2.835 173.487 176.600 -0.464 0.000 0.984 129 K CA -1.475 54.383 56.287 -0.716 0.000 0.865 129 K CB 1.297 33.511 32.500 -0.476 0.000 1.468 129 K HN -0.052 nan 8.250 nan 0.000 0.407 130 P HA -0.253 nan 4.420 nan 0.000 0.217 130 P C 1.198 178.415 177.300 -0.139 0.000 1.148 130 P CA 1.388 64.372 63.100 -0.194 0.000 0.828 130 P CB 0.187 31.843 31.700 -0.072 0.000 0.783 131 Q N -0.952 118.765 119.800 -0.139 0.000 2.291 131 Q HA -0.118 4.225 4.340 0.005 0.000 0.205 131 Q C 0.899 176.831 176.000 -0.114 0.000 0.970 131 Q CA 0.983 56.724 55.803 -0.104 0.000 0.876 131 Q CB -0.295 28.387 28.738 -0.092 0.000 0.935 131 Q HN 0.163 nan 8.270 nan 0.000 0.455 132 N N -0.214 118.402 118.700 -0.140 0.000 2.268 132 N HA 0.162 4.905 4.740 0.005 0.000 0.204 132 N C -0.954 174.483 175.510 -0.122 0.000 1.124 132 N CA 0.257 53.239 53.050 -0.113 0.000 0.838 132 N CB 0.545 38.973 38.487 -0.098 0.000 0.994 132 N HN 0.170 nan 8.380 nan 0.000 0.489 133 L N 1.410 122.547 121.223 -0.144 0.000 2.316 133 L HA 0.482 4.825 4.340 0.005 0.000 0.280 133 L C -0.608 176.155 176.870 -0.178 0.000 1.006 133 L CA -0.448 54.297 54.840 -0.157 0.000 0.836 133 L CB 1.537 43.495 42.059 -0.168 0.000 1.221 133 L HN -0.248 nan 8.230 nan 0.000 0.418 134 L N 5.225 126.333 121.223 -0.191 0.000 2.334 134 L HA 0.674 5.017 4.340 0.005 0.000 0.276 134 L C -0.174 176.544 176.870 -0.253 0.000 1.014 134 L CA -0.734 53.979 54.840 -0.211 0.000 0.815 134 L CB 2.041 43.979 42.059 -0.201 0.000 1.268 134 L HN 0.548 nan 8.230 nan 0.000 0.428 135 I N -0.390 120.019 120.570 -0.267 0.000 2.846 135 I HA 0.674 4.847 4.170 0.005 0.000 0.307 135 I C -0.982 175.022 176.117 -0.189 0.000 1.053 135 I CA -0.713 60.415 61.300 -0.287 0.000 1.050 135 I CB 2.216 39.964 38.000 -0.420 0.000 1.239 135 I HN 0.644 nan 8.210 nan 0.000 0.439 136 N N 0.302 118.921 118.700 -0.135 0.000 2.890 136 N HA 0.371 5.114 4.740 0.005 0.000 0.317 136 N C 0.485 175.950 175.510 -0.075 0.000 1.355 136 N CA -0.093 52.913 53.050 -0.075 0.000 0.803 136 N CB 0.543 39.009 38.487 -0.035 0.000 1.465 136 N HN 0.729 nan 8.380 nan 0.000 0.591 137 T N -3.443 111.072 114.554 -0.065 0.000 3.055 137 T HA 0.008 4.361 4.350 0.005 0.000 0.265 137 T C 0.473 175.150 174.700 -0.038 0.000 1.111 137 T CA 0.624 62.683 62.100 -0.069 0.000 1.118 137 T CB -0.333 68.481 68.868 -0.090 0.000 0.909 137 T HN 0.563 nan 8.240 nan 0.000 0.501 138 E N 1.447 121.633 120.200 -0.024 0.000 2.502 138 E HA 0.231 4.584 4.350 0.005 0.000 0.194 138 E C 1.599 178.205 176.600 0.011 0.000 1.062 138 E CA 0.475 56.870 56.400 -0.008 0.000 0.867 138 E CB -0.365 29.330 29.700 -0.007 0.000 0.888 138 E HN 0.717 nan 8.360 nan 0.000 0.510 139 G N 1.131 109.947 108.800 0.027 0.000 2.141 139 G HA2 -0.262 3.701 3.960 0.005 0.000 0.242 139 G HA3 -0.262 3.701 3.960 0.005 0.000 0.242 139 G C 0.417 175.414 174.900 0.162 0.000 0.982 139 G CA 0.109 45.261 45.100 0.085 0.000 0.662 139 G HN 0.579 nan 8.290 nan 0.000 0.527 140 A N -0.495 122.370 122.820 0.075 0.000 2.302 140 A HA 0.877 5.200 4.320 0.005 0.000 0.285 140 A C -0.010 177.539 177.584 -0.057 0.000 1.105 140 A CA 0.023 52.081 52.037 0.035 0.000 0.816 140 A CB 1.112 20.103 19.000 -0.016 0.000 1.067 140 A HN 1.414 nan 8.150 nan 0.000 0.489 141 I N 0.165 120.665 120.570 -0.118 0.000 2.686 141 I HA 0.522 4.695 4.170 0.005 0.000 0.295 141 I C -1.041 174.979 176.117 -0.162 0.000 1.114 141 I CA -0.556 60.569 61.300 -0.293 0.000 1.038 141 I CB 1.897 39.518 38.000 -0.632 0.000 1.238 141 I HN 0.720 nan 8.210 nan 0.000 0.420 142 K N 6.647 126.954 120.400 -0.155 0.000 2.435 142 K HA 0.547 4.870 4.320 0.005 0.000 0.251 142 K C -1.653 174.913 176.600 -0.056 0.000 0.954 142 K CA -0.857 55.383 56.287 -0.079 0.000 0.820 142 K CB 2.593 35.053 32.500 -0.067 0.000 1.292 142 K HN 0.379 nan 8.250 nan 0.000 0.436 143 L N 1.999 123.238 121.223 0.027 0.000 2.290 143 L HA 0.407 4.750 4.340 0.005 0.000 0.284 143 L C -0.004 176.954 176.870 0.145 0.000 1.078 143 L CA -0.095 54.821 54.840 0.126 0.000 0.815 143 L CB 1.314 43.587 42.059 0.357 0.000 1.162 143 L HN 0.710 nan 8.230 nan 0.000 0.435 144 A N 1.646 124.514 122.820 0.080 0.000 2.320 144 A HA 0.640 4.963 4.320 0.005 0.000 0.334 144 A C 0.047 177.676 177.584 0.074 0.000 1.147 144 A CA -0.410 51.611 52.037 -0.026 0.000 0.820 144 A CB 0.660 19.567 19.000 -0.155 0.000 1.218 144 A HN 0.828 nan 8.150 nan 0.000 0.482 145 D N -1.271 119.074 120.400 -0.093 0.000 3.041 145 D HA -0.158 4.484 4.640 0.005 0.000 0.220 145 D C -0.439 175.685 176.300 -0.293 0.000 1.157 145 D CA 1.156 55.111 54.000 -0.075 0.000 0.876 145 D CB -1.956 38.856 40.800 0.020 0.000 1.107 145 D HN 0.431 nan 8.370 nan 0.000 0.422 146 F N 0.742 120.569 119.950 -0.205 0.000 2.608 146 F HA 0.342 4.872 4.527 0.005 0.000 0.380 146 F C 1.994 177.691 175.800 -0.171 0.000 1.083 146 F CA 2.110 59.962 58.000 -0.247 0.000 1.266 146 F CB 0.620 39.626 39.000 0.010 0.000 1.076 146 F HN 0.205 nan 8.300 nan 0.000 0.574 147 G N 3.904 112.637 108.800 -0.112 0.000 2.234 147 G HA2 -0.324 3.639 3.960 0.005 0.000 0.260 147 G HA3 -0.324 3.639 3.960 0.005 0.000 0.260 147 G C 1.145 175.932 174.900 -0.187 0.000 0.987 147 G CA 0.417 45.488 45.100 -0.048 0.000 0.625 147 G HN 0.632 nan 8.290 nan 0.000 0.532 148 L N 0.269 121.369 121.223 -0.205 0.000 2.201 148 L HA 0.078 4.421 4.340 0.005 0.000 0.212 148 L C 3.264 179.975 176.870 -0.265 0.000 1.105 148 L CA 1.626 56.281 54.840 -0.309 0.000 0.775 148 L CB -0.692 41.362 42.059 -0.009 0.000 0.913 148 L HN 0.455 nan 8.230 nan 0.000 0.440 149 A N 0.548 123.331 122.820 -0.062 0.000 1.898 149 A HA -0.230 4.093 4.320 0.005 0.000 0.216 149 A C 2.448 180.027 177.584 -0.009 0.000 1.181 149 A CA 1.675 53.756 52.037 0.073 0.000 0.620 149 A CB -0.478 18.577 19.000 0.092 0.000 0.819 149 A HN 0.360 nan 8.150 nan 0.000 0.442 150 R N -0.379 120.079 120.500 -0.070 0.000 2.092 150 R HA -0.002 4.341 4.340 0.005 0.000 0.231 150 R C 2.200 178.399 176.300 -0.169 0.000 1.119 150 R CA 1.412 57.471 56.100 -0.069 0.000 0.970 150 R CB -0.397 29.875 30.300 -0.046 0.000 0.864 150 R HN 0.393 nan 8.270 nan 0.000 0.440 151 A N -0.006 122.594 122.820 -0.367 0.000 1.898 151 A HA -0.078 4.245 4.320 0.005 0.000 0.216 151 A C 1.362 178.603 177.584 -0.571 0.000 1.181 151 A CA 1.177 52.847 52.037 -0.612 0.000 0.620 151 A CB -0.281 18.092 19.000 -1.045 0.000 0.819 151 A HN 0.433 nan 8.150 nan 0.000 0.442 152 F N -1.397 118.449 119.950 -0.172 0.000 2.746 152 F HA 0.475 5.005 4.527 0.006 0.000 0.313 152 F C 1.254 177.048 175.800 -0.009 0.000 1.095 152 F CA -0.206 57.696 58.000 -0.163 0.000 1.224 152 F CB -0.423 38.331 39.000 -0.411 0.000 1.060 152 F HN 0.426 nan 8.300 nan 0.000 0.584 153 G N 0.878 109.770 108.800 0.154 0.000 2.733 153 G HA2 -0.025 3.938 3.960 0.005 0.000 0.686 153 G HA3 -0.025 3.938 3.960 0.005 0.000 0.686 153 G C -1.120 173.946 174.900 0.277 0.000 1.373 153 G CA -0.863 44.342 45.100 0.176 0.000 0.838 153 G HN 0.099 nan 8.290 nan 0.000 0.588 154 V N 3.912 123.944 119.914 0.196 0.000 2.350 154 V HA 0.602 4.725 4.120 0.005 0.000 0.276 154 V C -0.764 175.393 176.094 0.104 0.000 1.028 154 V CA -0.668 61.727 62.300 0.159 0.000 0.860 154 V CB 1.043 32.932 31.823 0.110 0.000 0.990 154 V HN 0.889 nan 8.190 nan 0.000 0.453 155 P HA 0.407 nan 4.420 nan 0.000 0.280 155 P C 0.692 178.002 177.300 0.015 0.000 1.272 155 P CA -0.467 62.663 63.100 0.049 0.000 0.819 155 P CB 2.076 33.803 31.700 0.046 0.000 1.122 156 V N -0.344 119.579 119.914 0.016 0.000 2.719 156 V HA -0.001 4.122 4.120 0.005 0.000 0.252 156 V C 1.027 177.116 176.094 -0.008 0.000 1.065 156 V CA 1.357 63.660 62.300 0.004 0.000 1.086 156 V CB -0.698 31.131 31.823 0.011 0.000 0.700 156 V HN 0.519 nan 8.190 nan 0.000 0.467 157 R N -0.218 120.279 120.500 -0.006 0.000 2.771 157 R HA 0.484 4.827 4.340 0.005 0.000 0.274 157 R C -0.052 176.220 176.300 -0.047 0.000 0.987 157 R CA -0.237 55.852 56.100 -0.019 0.000 0.908 157 R CB 1.164 31.477 30.300 0.020 0.000 1.213 157 R HN 0.276 nan 8.270 nan 0.000 0.468 158 T N -1.523 112.985 114.554 -0.076 0.000 2.788 158 T HA 0.091 4.444 4.350 0.005 0.000 0.280 158 T C 1.521 176.152 174.700 -0.115 0.000 0.984 158 T CA -0.255 61.810 62.100 -0.058 0.000 0.972 158 T CB 0.233 69.084 68.868 -0.029 0.000 1.039 158 T HN 0.602 nan 8.240 nan 0.000 0.530 159 Y N 0.090 120.263 120.300 -0.211 0.000 2.298 159 Y HA -0.035 4.519 4.550 0.007 0.000 0.287 159 Y C 2.181 177.828 175.900 -0.421 0.000 1.164 159 Y CA 1.439 59.385 58.100 -0.257 0.000 1.229 159 Y CB -2.004 36.372 38.460 -0.140 0.000 0.977 159 Y HN 0.726 nan 8.280 nan 0.000 0.538 160 T N -3.793 110.143 114.554 -1.031 0.000 3.107 160 T HA 0.104 4.457 4.350 0.005 0.000 0.249 160 T C 0.379 174.857 174.700 -0.370 0.000 1.096 160 T CA 0.498 62.120 62.100 -0.796 0.000 1.012 160 T CB -0.675 67.734 68.868 -0.766 0.000 0.977 160 T HN 0.722 nan 8.240 nan 0.000 0.527 161 H N -0.472 118.491 119.070 -0.179 0.000 3.642 161 H HA -0.143 4.415 4.556 0.004 0.000 0.185 161 H C 0.293 175.565 175.328 -0.093 0.000 0.992 161 H CA 1.083 57.070 56.048 -0.101 0.000 1.216 161 H CB -1.780 27.931 29.762 -0.085 0.000 1.055 161 H HN 0.809 nan 8.280 nan 0.000 0.351 162 E N 2.197 122.360 120.200 -0.061 0.000 2.413 162 E HA 0.314 4.667 4.350 0.005 0.000 0.263 162 E C 0.169 176.736 176.600 -0.055 0.000 1.015 162 E CA -0.129 56.236 56.400 -0.058 0.000 0.916 162 E CB 0.871 30.518 29.700 -0.088 0.000 0.947 162 E HN 0.120 nan 8.360 nan 0.000 0.440 163 V N 4.416 124.298 119.914 -0.054 0.000 2.585 163 V HA -0.003 4.120 4.120 0.005 0.000 0.296 163 V C 0.222 176.262 176.094 -0.092 0.000 1.035 163 V CA -0.416 61.848 62.300 -0.059 0.000 1.084 163 V CB 1.095 32.884 31.823 -0.056 0.000 0.953 163 V HN 0.515 nan 8.190 nan 0.000 0.483 164 V N 4.682 124.548 119.914 -0.079 0.000 2.455 164 V HA 0.087 4.210 4.120 0.005 0.000 0.273 164 V C 0.900 176.927 176.094 -0.111 0.000 1.045 164 V CA 0.171 62.416 62.300 -0.092 0.000 0.976 164 V CB 1.253 33.036 31.823 -0.066 0.000 0.993 164 V HN 1.050 nan 8.190 nan 0.000 0.475 165 T N 5.615 120.068 114.554 -0.169 0.000 2.946 165 T HA 0.148 4.501 4.350 0.005 0.000 0.311 165 T C 0.902 175.541 174.700 -0.102 0.000 1.063 165 T CA 0.252 62.188 62.100 -0.273 0.000 1.139 165 T CB 0.095 68.710 68.868 -0.423 0.000 0.994 165 T HN 0.546 nan 8.240 nan 0.000 0.547 166 L N 3.611 124.796 121.223 -0.063 0.000 2.664 166 L HA 0.184 4.527 4.340 0.005 0.000 0.233 166 L C 1.607 178.584 176.870 0.179 0.000 1.113 166 L CA -0.319 54.565 54.840 0.073 0.000 0.896 166 L CB -0.033 42.073 42.059 0.079 0.000 1.163 166 L HN 0.687 nan 8.230 nan 0.000 0.497 167 W N 0.113 121.324 121.300 -0.147 0.000 2.341 167 W HA -0.190 4.473 4.660 0.005 0.000 0.283 167 W C 1.589 177.846 176.519 -0.436 0.000 1.215 167 W CA 0.727 57.838 57.345 -0.390 0.000 1.211 167 W CB -0.938 28.062 29.460 -0.765 0.000 1.131 167 W HN 0.227 nan 8.180 nan 0.000 0.552 168 Y N -1.044 119.480 120.300 0.373 0.000 2.507 168 Y HA 0.262 4.815 4.550 0.004 0.000 0.254 168 Y C 1.226 177.345 175.900 0.364 0.000 1.171 168 Y CA -0.793 57.516 58.100 0.349 0.000 1.238 168 Y CB -0.497 38.088 38.460 0.207 0.000 1.148 168 Y HN -0.310 nan 8.280 nan 0.000 0.525 169 R N 1.963 122.648 120.500 0.308 0.000 2.347 169 R HA 0.507 4.850 4.340 0.005 0.000 0.304 169 R C 0.219 176.451 176.300 -0.114 0.000 1.072 169 R CA -0.157 56.007 56.100 0.107 0.000 0.980 169 R CB 0.387 30.698 30.300 0.019 0.000 0.986 169 R HN 0.226 nan 8.270 nan 0.000 0.448 170 A N 6.495 129.104 122.820 -0.351 0.000 2.466 170 A HA 0.191 4.514 4.320 0.005 0.000 0.238 170 A C -1.534 175.655 177.584 -0.659 0.000 1.074 170 A CA -1.232 50.217 52.037 -0.980 0.000 0.774 170 A CB 0.136 18.846 19.000 -0.482 0.000 1.015 170 A HN 0.767 nan 8.150 nan 0.000 0.498 171 P HA -0.204 nan 4.420 nan 0.000 0.218 171 P C 1.066 178.442 177.300 0.127 0.000 1.149 171 P CA 1.559 64.548 63.100 -0.185 0.000 0.817 171 P CB 0.022 31.765 31.700 0.071 0.000 0.785 172 E N 0.715 121.033 120.200 0.197 0.000 2.153 172 E HA -0.149 4.204 4.350 0.005 0.000 0.194 172 E C 2.099 178.791 176.600 0.153 0.000 0.988 172 E CA 1.021 57.620 56.400 0.331 0.000 0.811 172 E CB -1.182 28.761 29.700 0.405 0.000 0.746 172 E HN 0.313 nan 8.360 nan 0.000 0.466 173 I N 0.894 121.461 120.570 -0.005 0.000 2.286 173 I HA -0.206 3.967 4.170 0.005 0.000 0.245 173 I C 2.626 178.741 176.117 -0.004 0.000 1.104 173 I CA 0.728 61.997 61.300 -0.052 0.000 1.397 173 I CB -0.236 37.601 38.000 -0.272 0.000 1.072 173 I HN 0.016 nan 8.210 nan 0.000 0.417 174 L N 0.264 121.469 121.223 -0.030 0.000 2.191 174 L HA -0.170 4.173 4.340 0.005 0.000 0.212 174 L C 2.129 179.024 176.870 0.042 0.000 1.103 174 L CA 1.113 55.940 54.840 -0.022 0.000 0.769 174 L CB -0.364 41.648 42.059 -0.078 0.000 0.908 174 L HN 0.280 nan 8.230 nan 0.000 0.438 175 L N -0.584 120.697 121.223 0.096 0.000 2.591 175 L HA 0.251 4.594 4.340 0.005 0.000 0.228 175 L C 1.009 177.942 176.870 0.106 0.000 1.133 175 L CA 0.084 55.007 54.840 0.139 0.000 0.880 175 L CB -0.522 41.631 42.059 0.157 0.000 1.033 175 L HN 0.396 nan 8.230 nan 0.000 0.450 179 Y N 1.994 122.210 120.300 -0.139 0.000 2.724 179 Y HA 0.278 4.831 4.550 0.005 0.000 0.370 179 Y C -0.254 175.550 175.900 -0.160 0.000 0.978 179 Y CA -1.488 56.480 58.100 -0.220 0.000 1.443 179 Y CB -0.662 37.739 38.460 -0.097 0.000 1.386 179 Y HN 0.032 nan 8.280 nan 0.000 0.557 180 Y N -0.815 119.547 120.300 0.103 0.000 2.546 180 Y HA 0.365 4.918 4.550 0.005 0.000 0.351 180 Y C 0.833 176.785 175.900 0.087 0.000 1.266 180 Y CA -0.960 57.197 58.100 0.096 0.000 1.487 180 Y CB 0.166 38.666 38.460 0.066 0.000 1.365 180 Y HN 0.211 nan 8.280 nan 0.000 0.642 181 S N -1.002 114.870 115.700 0.286 0.000 2.776 181 S HA 0.310 4.783 4.470 0.005 0.000 0.306 181 S C 0.994 175.649 174.600 0.092 0.000 1.114 181 S CA -0.254 58.033 58.200 0.147 0.000 0.973 181 S CB 0.776 64.032 63.200 0.094 0.000 1.250 181 S HN 0.915 nan 8.310 nan 0.000 0.549 182 T N -1.874 112.638 114.554 -0.070 0.000 2.977 182 T HA 0.014 4.367 4.350 0.005 0.000 0.271 182 T C 1.822 176.415 174.700 -0.178 0.000 1.105 182 T CA 0.976 62.855 62.100 -0.367 0.000 1.116 182 T CB -0.964 67.393 68.868 -0.851 0.000 0.878 182 T HN 0.901 nan 8.240 nan 0.000 0.509 183 A N 1.813 124.629 122.820 -0.007 0.000 2.070 183 A HA 0.092 4.415 4.320 0.005 0.000 0.220 183 A C 2.637 180.312 177.584 0.152 0.000 1.159 183 A CA 1.424 53.515 52.037 0.090 0.000 0.656 183 A CB -1.002 18.055 19.000 0.094 0.000 0.800 183 A HN 0.773 nan 8.150 nan 0.000 0.453 184 V N -2.200 117.790 119.914 0.127 0.000 2.515 184 V HA -0.177 3.946 4.120 0.005 0.000 0.250 184 V C 1.569 177.783 176.094 0.201 0.000 1.058 184 V CA 2.320 64.691 62.300 0.119 0.000 1.064 184 V CB -0.708 31.107 31.823 -0.012 0.000 0.675 184 V HN 0.394 nan 8.190 nan 0.000 0.461 185 D N 0.473 121.004 120.400 0.219 0.000 2.224 185 D HA 0.007 4.650 4.640 0.005 0.000 0.205 185 D C 2.170 178.630 176.300 0.267 0.000 0.965 185 D CA 1.088 55.244 54.000 0.260 0.000 0.852 185 D CB 0.021 41.070 40.800 0.415 0.000 0.947 185 D HN 0.415 nan 8.370 nan 0.000 0.494 186 I N 0.463 121.204 120.570 0.286 0.000 2.315 186 I HA -0.189 3.984 4.170 0.005 0.000 0.248 186 I C 2.324 178.586 176.117 0.241 0.000 1.117 186 I CA 0.635 62.078 61.300 0.239 0.000 1.404 186 I CB -0.957 37.172 38.000 0.216 0.000 1.071 186 I HN 0.258 nan 8.210 nan 0.000 0.419 187 W N 2.103 123.467 121.300 0.107 0.000 2.333 187 W HA -0.237 4.425 4.660 0.004 0.000 0.316 187 W C 2.532 179.142 176.519 0.152 0.000 1.215 187 W CA 1.923 59.336 57.345 0.113 0.000 1.278 187 W CB -0.369 29.148 29.460 0.095 0.000 1.154 187 W HN 0.088 nan 8.180 nan 0.000 0.486 188 S N 1.309 117.269 115.700 0.434 0.000 2.370 188 S HA -0.248 4.225 4.470 0.005 0.000 0.226 188 S C 1.695 176.404 174.600 0.182 0.000 1.033 188 S CA 1.660 60.066 58.200 0.344 0.000 1.011 188 S CB -0.908 62.434 63.200 0.238 0.000 0.852 188 S HN 0.251 nan 8.310 nan 0.000 0.457 189 L N 2.020 123.320 121.223 0.128 0.000 2.141 189 L HA 0.105 4.448 4.340 0.005 0.000 0.209 189 L C 2.206 179.145 176.870 0.115 0.000 1.094 189 L CA 1.654 56.549 54.840 0.091 0.000 0.763 189 L CB -1.282 40.828 42.059 0.084 0.000 0.908 189 L HN 0.302 nan 8.230 nan 0.000 0.437 190 G N -1.455 107.385 108.800 0.066 0.000 2.408 190 G HA2 -0.248 3.715 3.960 0.005 0.000 0.217 190 G HA3 -0.248 3.715 3.960 0.005 0.000 0.217 190 G C 1.580 176.457 174.900 -0.038 0.000 1.150 190 G CA 0.937 46.059 45.100 0.036 0.000 0.776 190 G HN 0.509 nan 8.290 nan 0.000 0.542 191 C N 0.281 119.531 119.300 -0.083 0.000 2.440 191 C HA 0.103 4.566 4.460 0.005 0.000 0.278 191 C C 2.814 177.865 174.990 0.101 0.000 1.295 191 C CA 0.295 59.277 59.018 -0.061 0.000 1.738 191 C CB -0.883 26.931 27.740 0.123 0.000 1.987 191 C HN 0.468 nan 8.230 nan 0.000 0.492 192 I N 0.111 120.798 120.570 0.194 0.000 2.315 192 I HA -0.170 4.002 4.170 0.005 0.000 0.248 192 I C 2.424 178.663 176.117 0.204 0.000 1.117 192 I CA 1.328 62.737 61.300 0.181 0.000 1.404 192 I CB -0.529 37.506 38.000 0.058 0.000 1.071 192 I HN 0.250 nan 8.210 nan 0.000 0.419 193 F N 2.321 122.280 119.950 0.016 0.000 2.095 193 F HA -0.234 4.295 4.527 0.004 0.000 0.298 193 F C 2.438 178.218 175.800 -0.033 0.000 1.104 193 F CA 1.359 59.367 58.000 0.014 0.000 1.232 193 F CB -0.844 38.146 39.000 -0.016 0.000 0.987 193 F HN 0.024 nan 8.300 nan 0.000 0.475 194 A N -0.072 122.643 122.820 -0.175 0.000 1.902 194 A HA -0.237 4.086 4.320 0.005 0.000 0.217 194 A C 2.294 179.758 177.584 -0.201 0.000 1.181 194 A CA 1.729 53.550 52.037 -0.360 0.000 0.623 194 A CB -1.061 17.687 19.000 -0.419 0.000 0.818 194 A HN 0.569 nan 8.150 nan 0.000 0.443 195 E N -0.708 119.444 120.200 -0.081 0.000 2.110 195 E HA -0.167 4.186 4.350 0.005 0.000 0.193 195 E C 2.048 178.662 176.600 0.023 0.000 0.988 195 E CA 1.219 57.605 56.400 -0.022 0.000 0.804 195 E CB -0.184 29.571 29.700 0.091 0.000 0.745 195 E HN 0.655 nan 8.360 nan 0.000 0.458 196 M N -0.081 119.572 119.600 0.088 0.000 2.132 196 M HA -0.151 4.331 4.480 0.005 0.000 0.263 196 M C 2.289 178.630 176.300 0.068 0.000 1.065 196 M CA 0.984 56.360 55.300 0.126 0.000 1.122 196 M CB 0.010 32.753 32.600 0.239 0.000 1.365 196 M HN 0.095 nan 8.290 nan 0.000 0.411 197 V N 0.184 120.109 119.914 0.019 0.000 2.307 197 V HA -0.224 3.899 4.120 0.005 0.000 0.245 197 V C 2.529 178.583 176.094 -0.067 0.000 1.045 197 V CA 2.356 64.635 62.300 -0.035 0.000 1.024 197 V CB -1.152 30.582 31.823 -0.149 0.000 0.651 197 V HN 0.632 nan 8.190 nan 0.000 0.449 198 T N -3.207 111.285 114.554 -0.104 0.000 3.057 198 T HA 0.054 4.407 4.350 0.005 0.000 0.254 198 T C 1.092 175.742 174.700 -0.084 0.000 1.094 198 T CA 0.309 62.342 62.100 -0.111 0.000 1.088 198 T CB -0.071 68.699 68.868 -0.163 0.000 0.934 198 T HN 0.485 nan 8.240 nan 0.000 0.497 199 R N -0.226 120.238 120.500 -0.060 0.000 3.872 199 R HA -0.111 4.232 4.340 0.005 0.000 0.341 199 R C 0.043 176.312 176.300 -0.051 0.000 1.172 199 R CA 0.739 56.815 56.100 -0.041 0.000 0.901 199 R CB -1.923 28.352 30.300 -0.042 0.000 1.422 199 R HN 0.550 nan 8.270 nan 0.000 0.523 200 R N 0.170 120.620 120.500 -0.082 0.000 2.626 200 R HA 0.611 4.954 4.340 0.005 0.000 0.274 200 R C -0.949 175.257 176.300 -0.157 0.000 1.031 200 R CA 0.006 56.038 56.100 -0.114 0.000 0.898 200 R CB 1.615 31.827 30.300 -0.146 0.000 1.222 200 R HN 0.152 nan 8.270 nan 0.000 0.455 201 A N 3.367 126.070 122.820 -0.194 0.000 2.540 201 A HA 0.031 4.354 4.320 0.005 0.000 0.239 201 A C 0.869 178.205 177.584 -0.413 0.000 1.061 201 A CA -0.195 51.671 52.037 -0.285 0.000 0.758 201 A CB 0.298 18.934 19.000 -0.605 0.000 0.991 201 A HN 0.751 nan 8.150 nan 0.000 0.502 202 L N 2.118 123.062 121.223 -0.465 0.000 2.044 202 L HA 0.164 4.507 4.340 0.005 0.000 0.205 202 L C 0.084 176.467 176.870 -0.812 0.000 1.075 202 L CA 1.879 56.277 54.840 -0.737 0.000 0.747 202 L CB -0.300 41.157 42.059 -1.002 0.000 0.903 202 L HN 0.594 nan 8.230 nan 0.000 0.435 203 F N 1.070 120.803 119.950 -0.362 0.000 2.686 203 F HA 0.405 4.935 4.527 0.004 0.000 0.365 203 F C -2.180 173.265 175.800 -0.591 0.000 1.196 203 F CA -2.703 55.087 58.000 -0.349 0.000 1.198 203 F CB 0.434 39.338 39.000 -0.160 0.000 1.454 203 F HN 0.009 nan 8.300 nan 0.000 0.539 204 P HA 0.172 nan 4.420 nan 0.000 0.219 204 P C 0.563 177.473 177.300 -0.651 0.000 1.832 204 P CA 0.169 62.310 63.100 -1.598 0.000 1.014 204 P CB 0.464 31.283 31.700 -1.467 0.000 1.939 205 G N 2.132 110.803 108.800 -0.215 0.000 2.483 205 G HA2 0.161 4.124 3.960 0.005 0.000 0.248 205 G HA3 0.161 4.124 3.960 0.005 0.000 0.248 205 G C 0.450 175.476 174.900 0.209 0.000 1.248 205 G CA -0.359 44.755 45.100 0.024 0.000 0.838 205 G HN 0.321 nan 8.290 nan 0.000 0.566 206 D N -1.545 118.917 120.400 0.104 0.000 2.479 206 D HA 0.162 4.805 4.640 0.005 0.000 0.218 206 D C 0.633 176.959 176.300 0.044 0.000 1.177 206 D CA 0.179 54.249 54.000 0.116 0.000 0.830 206 D CB 0.184 41.043 40.800 0.099 0.000 1.014 206 D HN 0.482 nan 8.370 nan 0.000 0.503 207 S N -1.713 113.991 115.700 0.007 0.000 2.611 207 S HA 0.274 4.747 4.470 0.005 0.000 0.268 207 S C 0.459 175.016 174.600 -0.072 0.000 1.156 207 S CA -0.824 57.356 58.200 -0.033 0.000 0.817 207 S CB 1.482 64.651 63.200 -0.052 0.000 1.122 207 S HN -0.135 nan 8.310 nan 0.000 0.466 208 E N -0.169 119.980 120.200 -0.086 0.000 2.110 208 E HA -0.114 4.239 4.350 0.005 0.000 0.193 208 E C 1.498 177.962 176.600 -0.227 0.000 0.988 208 E CA 1.332 57.661 56.400 -0.119 0.000 0.804 208 E CB -0.229 29.419 29.700 -0.086 0.000 0.745 208 E HN 0.549 nan 8.360 nan 0.000 0.458 209 I N 1.532 121.933 120.570 -0.281 0.000 2.353 209 I HA -0.193 3.980 4.170 0.005 0.000 0.248 209 I C 1.851 177.598 176.117 -0.617 0.000 1.119 209 I CA 1.357 62.333 61.300 -0.540 0.000 1.417 209 I CB -0.104 37.584 38.000 -0.520 0.000 1.078 209 I HN -0.042 nan 8.210 nan 0.000 0.421 210 D N -0.685 119.520 120.400 -0.324 0.000 2.144 210 D HA -0.259 4.384 4.640 0.005 0.000 0.200 210 D C 2.144 178.324 176.300 -0.201 0.000 0.978 210 D CA 1.101 54.980 54.000 -0.202 0.000 0.833 210 D CB 0.006 40.749 40.800 -0.094 0.000 0.961 210 D HN 0.299 nan 8.370 nan 0.000 0.470 211 Q N 0.012 119.698 119.800 -0.191 0.000 2.050 211 Q HA -0.067 4.276 4.340 0.005 0.000 0.202 211 Q C 2.191 178.007 176.000 -0.306 0.000 0.980 211 Q CA 1.303 57.007 55.803 -0.165 0.000 0.840 211 Q CB -0.473 28.210 28.738 -0.092 0.000 0.898 211 Q HN 0.395 nan 8.270 nan 0.000 0.424 212 L N -0.643 120.322 121.223 -0.430 0.000 2.012 212 L HA -0.179 4.164 4.340 0.005 0.000 0.210 212 L C 2.122 178.482 176.870 -0.849 0.000 1.073 212 L CA 1.089 55.503 54.840 -0.710 0.000 0.748 212 L CB -0.456 41.107 42.059 -0.827 0.000 0.891 212 L HN 0.291 nan 8.230 nan 0.000 0.431 213 F N 0.060 119.581 119.950 -0.716 0.000 2.293 213 F HA -0.127 4.404 4.527 0.005 0.000 0.300 213 F C 2.669 178.144 175.800 -0.542 0.000 1.086 213 F CA 0.941 58.613 58.000 -0.546 0.000 1.375 213 F CB -0.922 37.948 39.000 -0.215 0.000 1.045 213 F HN 0.035 nan 8.300 nan 0.000 0.516 214 R N 0.130 120.486 120.500 -0.240 0.000 2.075 214 R HA -0.116 4.227 4.340 0.005 0.000 0.232 214 R C 2.282 178.413 176.300 -0.281 0.000 1.126 214 R CA 1.347 57.320 56.100 -0.212 0.000 0.963 214 R CB -0.446 29.789 30.300 -0.108 0.000 0.858 214 R HN 0.241 nan 8.270 nan 0.000 0.435 215 I N 0.152 120.405 120.570 -0.528 0.000 2.142 215 I HA -0.297 3.876 4.170 0.005 0.000 0.240 215 I C 1.881 178.020 176.117 0.036 0.000 1.078 215 I CA 1.223 62.128 61.300 -0.658 0.000 1.343 215 I CB -0.358 37.377 38.000 -0.441 0.000 1.046 215 I HN 0.050 nan 8.210 nan 0.000 0.405 216 F N 1.363 121.301 119.950 -0.020 0.000 2.126 216 F HA -0.180 4.351 4.527 0.006 0.000 0.299 216 F C 2.679 178.465 175.800 -0.023 0.000 1.096 216 F CA 1.300 59.377 58.000 0.128 0.000 1.255 216 F CB -1.268 37.873 39.000 0.235 0.000 0.997 216 F HN 0.041 nan 8.300 nan 0.000 0.479 217 R N -0.869 119.495 120.500 -0.228 0.000 2.148 217 R HA -0.087 4.256 4.340 0.005 0.000 0.227 217 R C 1.947 178.171 176.300 -0.127 0.000 1.103 217 R CA 1.651 57.452 56.100 -0.498 0.000 0.983 217 R CB -0.478 29.359 30.300 -0.771 0.000 0.874 217 R HN 0.241 nan 8.270 nan 0.000 0.451 218 T N 0.359 114.919 114.554 0.011 0.000 3.004 218 T HA 0.131 4.484 4.350 0.005 0.000 0.243 218 T C 1.564 176.344 174.700 0.133 0.000 1.020 218 T CA 0.514 62.659 62.100 0.074 0.000 1.145 218 T CB 0.227 69.219 68.868 0.206 0.000 0.876 218 T HN 0.073 nan 8.240 nan 0.000 0.449 219 L N 0.668 122.023 121.223 0.221 0.000 2.607 219 L HA 0.399 4.742 4.340 0.005 0.000 0.228 219 L C 1.078 178.187 176.870 0.398 0.000 1.123 219 L CA -0.242 54.766 54.840 0.280 0.000 0.890 219 L CB -0.317 41.838 42.059 0.159 0.000 1.103 219 L HN 0.420 nan 8.230 nan 0.000 0.468 220 G N 0.158 109.180 108.800 0.370 0.000 2.719 220 G HA2 -0.188 3.775 3.960 0.005 0.000 0.686 220 G HA3 -0.188 3.775 3.960 0.005 0.000 0.686 220 G C -0.264 174.810 174.900 0.290 0.000 1.201 220 G CA -0.867 44.433 45.100 0.334 0.000 0.768 220 G HN -0.069 nan 8.290 nan 0.000 0.629 221 T N 4.965 119.592 114.554 0.122 0.000 2.853 221 T HA 0.441 4.794 4.350 0.005 0.000 0.298 221 T C -1.300 173.190 174.700 -0.349 0.000 0.978 221 T CA 0.275 62.172 62.100 -0.338 0.000 1.152 221 T CB 0.994 69.734 68.868 -0.214 0.000 0.914 221 T HN 0.630 nan 8.240 nan 0.000 0.539 222 P HA 0.276 nan 4.420 nan 0.000 0.271 222 P C -0.872 176.301 177.300 -0.212 0.000 1.218 222 P CA -0.324 62.475 63.100 -0.503 0.000 0.780 222 P CB 0.790 32.033 31.700 -0.762 0.000 0.901 223 D N -0.175 120.165 120.400 -0.099 0.000 2.744 223 D HA 0.152 4.795 4.640 0.005 0.000 0.304 223 D C 0.752 177.013 176.300 -0.066 0.000 1.179 223 D CA -0.590 53.358 54.000 -0.087 0.000 1.024 223 D CB 0.149 40.925 40.800 -0.040 0.000 1.453 223 D HN 0.099 nan 8.370 nan 0.000 0.529 224 E N -0.438 119.708 120.200 -0.089 0.000 2.265 224 E HA -0.049 4.304 4.350 0.005 0.000 0.196 224 E C 1.938 178.542 176.600 0.007 0.000 0.996 224 E CA 0.534 56.897 56.400 -0.062 0.000 0.832 224 E CB -0.084 29.567 29.700 -0.081 0.000 0.756 224 E HN 0.342 nan 8.360 nan 0.000 0.491 225 V N 1.169 121.093 119.914 0.017 0.000 2.244 225 V HA -0.208 3.915 4.120 0.005 0.000 0.244 225 V C 2.601 178.738 176.094 0.070 0.000 1.042 225 V CA 1.887 64.209 62.300 0.037 0.000 1.006 225 V CB -0.612 31.231 31.823 0.034 0.000 0.641 225 V HN 0.236 nan 8.190 nan 0.000 0.446 226 V N -4.583 115.393 119.914 0.103 0.000 2.951 226 V HA 0.033 4.156 4.120 0.005 0.000 0.255 226 V C 0.797 177.028 176.094 0.228 0.000 1.088 226 V CA 0.568 62.957 62.300 0.148 0.000 1.109 226 V CB -0.097 31.848 31.823 0.203 0.000 0.724 226 V HN 0.601 nan 8.190 nan 0.000 0.471 227 W N 2.249 123.543 121.300 -0.009 0.000 2.330 227 W HA 0.592 5.255 4.660 0.004 0.000 0.286 227 W C -3.374 173.120 176.519 -0.042 0.000 1.019 227 W CA -3.361 53.981 57.345 -0.006 0.000 1.485 227 W CB 0.868 30.316 29.460 -0.021 0.000 1.457 227 W HN 0.103 nan 8.180 nan 0.000 0.359 228 P HA 0.222 nan 4.420 nan 0.000 0.261 228 P C 0.876 178.199 177.300 0.039 0.000 1.183 228 P CA 2.455 65.612 63.100 0.095 0.000 0.761 228 P CB 0.764 32.523 31.700 0.098 0.000 0.785 229 G N 1.932 110.666 108.800 -0.109 0.000 2.213 229 G HA2 -0.308 3.655 3.960 0.005 0.000 0.236 229 G HA3 -0.308 3.655 3.960 0.005 0.000 0.236 229 G C 1.027 175.685 174.900 -0.402 0.000 0.991 229 G CA 0.150 45.144 45.100 -0.177 0.000 0.629 229 G HN 0.499 nan 8.290 nan 0.000 0.517 230 V N 2.008 121.528 119.914 -0.656 0.000 2.332 230 V HA -0.130 3.993 4.120 0.005 0.000 0.248 230 V C 3.074 178.642 176.094 -0.877 0.000 1.055 230 V CA 3.970 65.669 62.300 -1.002 0.000 1.038 230 V CB -0.616 30.484 31.823 -1.206 0.000 0.651 230 V HN 1.122 nan 8.190 nan 0.000 0.450 231 T N -3.092 110.913 114.554 -0.915 0.000 3.051 231 T HA -0.064 4.289 4.350 0.005 0.000 0.269 231 T C 1.479 175.856 174.700 -0.537 0.000 1.127 231 T CA 1.391 62.755 62.100 -1.225 0.000 1.107 231 T CB -0.296 68.109 68.868 -0.770 0.000 0.898 231 T HN 0.460 nan 8.240 nan 0.000 0.517 232 S N 0.865 116.351 115.700 -0.358 0.000 2.572 232 S HA 0.399 4.872 4.470 0.005 0.000 0.228 232 S C 0.464 174.995 174.600 -0.115 0.000 0.963 232 S CA -0.443 57.654 58.200 -0.172 0.000 0.939 232 S CB -0.178 62.943 63.200 -0.132 0.000 0.804 232 S HN 0.417 nan 8.310 nan 0.000 0.480 233 M N 2.045 121.562 119.600 -0.139 0.000 2.233 233 M HA 0.215 4.698 4.480 0.005 0.000 0.350 233 M C -1.690 174.627 176.300 0.028 0.000 1.176 233 M CA -2.169 53.097 55.300 -0.056 0.000 1.150 233 M CB -0.071 32.477 32.600 -0.087 0.000 1.530 233 M HN -0.152 nan 8.290 nan 0.000 0.459 234 P HA -0.194 nan 4.420 nan 0.000 0.217 234 P C 0.311 177.642 177.300 0.052 0.000 1.158 234 P CA 1.626 64.748 63.100 0.037 0.000 0.887 234 P CB 0.210 31.930 31.700 0.033 0.000 0.792 235 D N -3.532 116.920 120.400 0.086 0.000 2.363 235 D HA 0.033 4.676 4.640 0.005 0.000 0.214 235 D C 0.212 176.602 176.300 0.151 0.000 1.093 235 D CA -0.239 53.822 54.000 0.102 0.000 0.837 235 D CB -0.398 40.469 40.800 0.111 0.000 0.948 235 D HN 0.222 nan 8.370 nan 0.000 0.507 236 Y N 2.215 122.525 120.300 0.017 0.000 2.425 236 Y HA 0.136 4.689 4.550 0.005 0.000 0.331 236 Y C -0.028 175.640 175.900 -0.387 0.000 1.157 236 Y CA 0.012 58.081 58.100 -0.053 0.000 1.372 236 Y CB 0.508 38.925 38.460 -0.072 0.000 1.253 236 Y HN -0.381 nan 8.280 nan 0.000 0.536 237 K N 7.593 126.893 120.400 -1.834 0.000 2.397 237 K HA 0.270 4.593 4.320 0.005 0.000 0.253 237 K C -2.378 173.395 176.600 -1.379 0.000 0.932 237 K CA -2.005 53.502 56.287 -1.300 0.000 0.795 237 K CB 1.671 33.555 32.500 -1.026 0.000 1.159 237 K HN 0.387 nan 8.250 nan 0.000 0.424 238 P HA -0.135 nan 4.420 nan 0.000 0.225 238 P C 0.870 178.019 177.300 -0.251 0.000 1.148 238 P CA 1.119 64.072 63.100 -0.245 0.000 0.779 238 P CB 0.291 31.948 31.700 -0.072 0.000 0.780 239 S N -2.647 112.870 115.700 -0.305 0.000 2.603 239 S HA 0.048 4.521 4.470 0.005 0.000 0.220 239 S C 0.556 175.121 174.600 -0.059 0.000 0.967 239 S CA -0.294 57.811 58.200 -0.159 0.000 0.920 239 S CB -1.028 62.105 63.200 -0.111 0.000 0.773 239 S HN -0.154 nan 8.310 nan 0.000 0.529 240 F N 3.537 123.402 119.950 -0.142 0.000 2.572 240 F HA 0.364 4.894 4.527 0.005 0.000 0.370 240 F C -2.080 173.548 175.800 -0.288 0.000 1.103 240 F CA -2.622 55.325 58.000 -0.087 0.000 1.286 240 F CB -0.566 38.431 39.000 -0.005 0.000 1.105 240 F HN 0.045 nan 8.300 nan 0.000 0.583 241 P HA 0.033 nan 4.420 nan 0.000 0.269 241 P C -0.710 176.174 177.300 -0.693 0.000 1.209 241 P CA -0.139 62.503 63.100 -0.764 0.000 0.776 241 P CB 0.494 31.271 31.700 -1.538 0.000 0.876 242 K N 2.872 122.949 120.400 -0.538 0.000 2.300 242 K HA 0.242 4.565 4.320 0.005 0.000 0.264 242 K C -0.530 175.925 176.600 -0.242 0.000 1.083 242 K CA -0.010 56.109 56.287 -0.281 0.000 0.958 242 K CB 0.494 32.900 32.500 -0.155 0.000 1.318 242 K HN 0.533 nan 8.250 nan 0.000 0.448 243 W N 0.906 122.186 121.300 -0.033 0.000 2.449 243 W HA 0.441 5.104 4.660 0.005 0.000 0.331 243 W C 0.424 176.960 176.519 0.029 0.000 1.119 243 W CA -1.010 56.336 57.345 0.003 0.000 1.240 243 W CB 1.451 30.928 29.460 0.028 0.000 1.251 243 W HN 0.407 nan 8.180 nan 0.000 0.576 244 A N 2.976 125.966 122.820 0.283 0.000 2.302 244 A HA 0.467 4.790 4.320 0.005 0.000 0.285 244 A C 0.141 177.842 177.584 0.195 0.000 1.105 244 A CA -0.616 51.534 52.037 0.188 0.000 0.816 244 A CB 0.468 19.548 19.000 0.135 0.000 1.067 244 A HN 0.683 nan 8.150 nan 0.000 0.489 245 R N 1.370 121.977 120.500 0.178 0.000 2.438 245 R HA 0.213 4.556 4.340 0.005 0.000 0.287 245 R C -0.242 176.141 176.300 0.140 0.000 1.077 245 R CA 0.030 56.241 56.100 0.184 0.000 1.034 245 R CB 0.336 30.760 30.300 0.206 0.000 0.993 245 R HN 0.846 nan 8.270 nan 0.000 0.459 246 Q N 1.860 121.729 119.800 0.116 0.000 2.221 246 Q HA 0.134 4.477 4.340 0.005 0.000 0.242 246 Q C -0.830 175.231 176.000 0.102 0.000 0.940 246 Q CA -0.733 55.111 55.803 0.069 0.000 0.896 246 Q CB 1.253 29.993 28.738 0.003 0.000 1.226 246 Q HN 0.596 nan 8.270 nan 0.000 0.463 247 D N 0.952 121.400 120.400 0.080 0.000 2.350 247 D HA 0.010 4.653 4.640 0.005 0.000 0.249 247 D C 0.379 176.751 176.300 0.120 0.000 1.119 247 D CA 0.098 54.173 54.000 0.126 0.000 0.886 247 D CB 0.581 41.427 40.800 0.076 0.000 1.195 247 D HN 0.431 nan 8.370 nan 0.000 0.437 248 F N 1.122 121.041 119.950 -0.051 0.000 2.408 248 F HA -0.185 4.345 4.527 0.005 0.000 0.300 248 F C 2.619 178.358 175.800 -0.101 0.000 1.090 248 F CA 0.745 58.688 58.000 -0.095 0.000 1.427 248 F CB -0.497 38.433 39.000 -0.116 0.000 1.070 248 F HN 0.301 nan 8.300 nan 0.000 0.549 249 S N -0.395 115.350 115.700 0.076 0.000 2.423 249 S HA -0.241 4.232 4.470 0.005 0.000 0.231 249 S C 2.000 176.575 174.600 -0.041 0.000 1.014 249 S CA 1.266 59.472 58.200 0.010 0.000 0.965 249 S CB -0.475 62.735 63.200 0.017 0.000 0.785 249 S HN 0.501 nan 8.310 nan 0.000 0.495 250 K N 0.712 121.078 120.400 -0.057 0.000 2.314 250 K HA 0.182 4.505 4.320 0.005 0.000 0.198 250 K C 1.613 178.121 176.600 -0.152 0.000 1.045 250 K CA 0.674 56.909 56.287 -0.087 0.000 0.988 250 K CB 0.037 32.496 32.500 -0.069 0.000 0.783 250 K HN 0.304 nan 8.250 nan 0.000 0.484 251 V N 0.770 120.549 119.914 -0.224 0.000 2.446 251 V HA -0.082 4.041 4.120 0.005 0.000 0.244 251 V C 1.353 177.250 176.094 -0.329 0.000 1.039 251 V CA 1.271 63.365 62.300 -0.344 0.000 1.045 251 V CB 0.702 32.169 31.823 -0.593 0.000 0.681 251 V HN 0.339 nan 8.190 nan 0.000 0.459 252 V N -2.409 117.339 119.914 -0.276 0.000 2.711 252 V HA 0.457 4.580 4.120 0.005 0.000 0.335 252 V C -2.784 173.205 176.094 -0.175 0.000 1.235 252 V CA -2.029 60.116 62.300 -0.259 0.000 1.250 252 V CB -0.051 31.570 31.823 -0.337 0.000 1.469 252 V HN 0.304 nan 8.190 nan 0.000 0.646 253 P HA 0.327 nan 4.420 nan 0.000 0.268 253 P C -2.501 174.746 177.300 -0.088 0.000 1.205 253 P CA -0.917 62.128 63.100 -0.091 0.000 0.771 253 P CB 0.411 32.064 31.700 -0.079 0.000 0.858 254 P HA 0.229 nan 4.420 nan 0.000 0.235 254 P C -0.602 176.680 177.300 -0.029 0.000 1.870 254 P CA -0.619 62.456 63.100 -0.042 0.000 1.086 254 P CB 0.238 31.922 31.700 -0.027 0.000 1.797 255 L N 2.448 123.637 121.223 -0.056 0.000 2.490 255 L HA 0.110 4.452 4.340 0.005 0.000 0.274 255 L C 0.514 177.380 176.870 -0.006 0.000 1.201 255 L CA 0.421 55.237 54.840 -0.041 0.000 0.869 255 L CB -0.069 41.898 42.059 -0.153 0.000 1.123 255 L HN 0.158 nan 8.230 nan 0.000 0.484 256 D N 1.729 122.162 120.400 0.055 0.000 2.371 256 D HA 0.026 4.669 4.640 0.005 0.000 0.242 256 D C 0.832 177.157 176.300 0.042 0.000 1.218 256 D CA -0.134 53.904 54.000 0.062 0.000 0.945 256 D CB 0.406 41.270 40.800 0.107 0.000 1.137 256 D HN 0.619 nan 8.370 nan 0.000 0.464 257 E N -0.251 119.975 120.200 0.042 0.000 2.118 257 E HA -0.235 4.118 4.350 0.005 0.000 0.195 257 E C 1.048 177.674 176.600 0.044 0.000 0.992 257 E CA 1.599 58.016 56.400 0.028 0.000 0.804 257 E CB -0.324 29.393 29.700 0.029 0.000 0.741 257 E HN 0.488 nan 8.360 nan 0.000 0.458 258 D N -0.649 119.820 120.400 0.115 0.000 2.117 258 D HA -0.087 4.556 4.640 0.005 0.000 0.197 258 D C 1.831 178.129 176.300 -0.004 0.000 0.987 258 D CA 1.516 55.647 54.000 0.218 0.000 0.829 258 D CB -0.657 40.357 40.800 0.356 0.000 0.961 258 D HN 0.391 nan 8.370 nan 0.000 0.460 259 G N 0.722 109.432 108.800 -0.151 0.000 2.418 259 G HA2 -0.258 3.705 3.960 0.005 0.000 0.217 259 G HA3 -0.258 3.705 3.960 0.005 0.000 0.217 259 G C 1.736 176.384 174.900 -0.419 0.000 1.158 259 G CA 0.308 44.965 45.100 -0.739 0.000 0.771 259 G HN 0.222 nan 8.290 nan 0.000 0.545 260 R N 0.269 120.636 120.500 -0.221 0.000 2.092 260 R HA -0.017 4.326 4.340 0.005 0.000 0.231 260 R C 2.890 179.054 176.300 -0.226 0.000 1.119 260 R CA 1.242 57.251 56.100 -0.152 0.000 0.970 260 R CB -0.408 29.863 30.300 -0.048 0.000 0.864 260 R HN 0.416 nan 8.270 nan 0.000 0.440 261 S N 1.092 116.689 115.700 -0.173 0.000 2.368 261 S HA -0.128 4.345 4.470 0.005 0.000 0.225 261 S C 1.908 176.373 174.600 -0.226 0.000 1.030 261 S CA 1.037 59.159 58.200 -0.129 0.000 0.999 261 S CB -0.115 63.137 63.200 0.086 0.000 0.844 261 S HN 0.236 nan 8.310 nan 0.000 0.459 262 L N 1.346 122.294 121.223 -0.459 0.000 2.027 262 L HA 0.146 4.489 4.340 0.005 0.000 0.206 262 L C 2.176 178.869 176.870 -0.294 0.000 1.074 262 L CA 1.721 56.197 54.840 -0.606 0.000 0.745 262 L CB -1.056 40.443 42.059 -0.933 0.000 0.898 262 L HN 0.446 nan 8.230 nan 0.000 0.433 263 L N -0.867 120.235 121.223 -0.202 0.000 2.042 263 L HA -0.204 4.139 4.340 0.005 0.000 0.210 263 L C 2.680 179.440 176.870 -0.184 0.000 1.076 263 L CA 2.161 56.950 54.840 -0.085 0.000 0.749 263 L CB -1.004 40.987 42.059 -0.114 0.000 0.893 263 L HN 0.471 nan 8.230 nan 0.000 0.432 264 S N -1.271 114.136 115.700 -0.488 0.000 2.382 264 S HA -0.223 4.250 4.470 0.005 0.000 0.228 264 S C 1.904 176.079 174.600 -0.709 0.000 1.027 264 S CA 1.449 59.166 58.200 -0.805 0.000 0.991 264 S CB -0.224 62.358 63.200 -1.029 0.000 0.823 264 S HN 0.692 nan 8.310 nan 0.000 0.469 265 Q N -0.351 119.105 119.800 -0.573 0.000 2.297 265 Q HA 0.085 4.428 4.340 0.005 0.000 0.204 265 Q C 1.968 177.770 176.000 -0.329 0.000 0.962 265 Q CA 0.963 56.407 55.803 -0.599 0.000 0.879 265 Q CB -0.122 28.494 28.738 -0.204 0.000 0.947 265 Q HN 0.608 nan 8.270 nan 0.000 0.462 266 M N -0.317 119.157 119.600 -0.209 0.000 2.476 266 M HA 0.019 4.502 4.480 0.005 0.000 0.262 266 M C 1.122 177.382 176.300 -0.066 0.000 1.111 266 M CA 0.826 56.087 55.300 -0.065 0.000 1.127 266 M CB 0.481 33.069 32.600 -0.021 0.000 1.376 266 M HN 0.107 nan 8.290 nan 0.000 0.465 267 L N -0.824 120.296 121.223 -0.172 0.000 2.818 267 L HA 0.199 4.542 4.340 0.005 0.000 0.243 267 L C -0.060 176.852 176.870 0.070 0.000 1.185 267 L CA -0.488 54.227 54.840 -0.209 0.000 0.988 267 L CB -0.406 41.449 42.059 -0.340 0.000 1.292 267 L HN 0.130 nan 8.230 nan 0.000 0.519 268 H N -0.668 118.437 119.070 0.058 0.000 2.928 268 H HA -0.028 4.531 4.556 0.005 0.000 0.338 268 H C 0.584 175.934 175.328 0.037 0.000 1.047 268 H CA 0.433 56.498 56.048 0.028 0.000 1.435 268 H CB 0.693 30.462 29.762 0.011 0.000 1.428 268 H HN 0.020 nan 8.280 nan 0.000 0.590 269 Y N 0.547 120.911 120.300 0.107 0.000 2.114 269 Y HA -0.178 4.374 4.550 0.005 0.000 0.284 269 Y C 1.386 176.674 175.900 -1.020 0.000 1.143 269 Y CA 1.542 59.462 58.100 -0.299 0.000 1.135 269 Y CB -0.034 38.372 38.460 -0.090 0.000 0.980 269 Y HN 0.572 nan 8.280 nan 0.000 0.499 270 D N 0.829 120.833 120.400 -0.660 0.000 2.363 270 D HA 0.013 4.656 4.640 0.005 0.000 0.263 270 D C -1.964 174.123 176.300 -0.355 0.000 1.258 270 D CA -1.820 51.680 54.000 -0.833 0.000 0.907 270 D CB 1.158 41.767 40.800 -0.318 0.000 1.107 270 D HN 0.061 nan 8.370 nan 0.000 0.495 271 P HA -0.115 nan 4.420 nan 0.000 0.219 271 P C 0.985 178.296 177.300 0.018 0.000 1.146 271 P CA 0.774 63.841 63.100 -0.055 0.000 0.808 271 P CB 0.262 31.980 31.700 0.031 0.000 0.779 272 N N -0.447 118.264 118.700 0.018 0.000 2.331 272 N HA -0.098 4.645 4.740 0.005 0.000 0.180 272 N C 1.419 176.953 175.510 0.041 0.000 1.019 272 N CA 1.116 54.193 53.050 0.045 0.000 0.881 272 N CB -0.221 38.301 38.487 0.059 0.000 0.972 272 N HN 0.038 nan 8.380 nan 0.000 0.435 273 K N -0.361 120.051 120.400 0.020 0.000 2.323 273 K HA 0.093 4.416 4.320 0.005 0.000 0.197 273 K C 0.394 177.084 176.600 0.150 0.000 1.043 273 K CA -0.225 56.083 56.287 0.035 0.000 0.997 273 K CB 0.365 32.816 32.500 -0.082 0.000 0.807 273 K HN 0.077 nan 8.250 nan 0.000 0.497 274 R N 2.115 122.704 120.500 0.149 0.000 2.585 274 R HA 0.034 4.377 4.340 0.005 0.000 0.275 274 R C 0.026 176.417 176.300 0.152 0.000 1.018 274 R CA -0.002 56.212 56.100 0.190 0.000 1.072 274 R CB 0.206 30.600 30.300 0.157 0.000 0.953 274 R HN 0.105 nan 8.270 nan 0.000 0.419 275 I N 3.286 123.936 120.570 0.133 0.000 2.752 275 I HA -0.088 4.085 4.170 0.005 0.000 0.287 275 I C 0.360 176.552 176.117 0.125 0.000 1.188 275 I CA 0.512 61.885 61.300 0.121 0.000 1.427 275 I CB 0.723 38.783 38.000 0.100 0.000 1.365 275 I HN 0.807 nan 8.210 nan 0.000 0.585 276 S N 5.756 121.530 115.700 0.123 0.000 2.632 276 S HA 0.438 4.911 4.470 0.005 0.000 0.267 276 S C 1.033 175.719 174.600 0.143 0.000 1.276 276 S CA -0.206 58.075 58.200 0.134 0.000 0.998 276 S CB 1.651 64.919 63.200 0.114 0.000 0.953 276 S HN 0.811 nan 8.310 nan 0.000 0.547 277 A N 1.327 124.245 122.820 0.165 0.000 1.902 277 A HA -0.093 4.230 4.320 0.005 0.000 0.217 277 A C 2.134 179.759 177.584 0.068 0.000 1.181 277 A CA 1.959 54.060 52.037 0.106 0.000 0.623 277 A CB -1.034 18.006 19.000 0.067 0.000 0.818 277 A HN 0.960 nan 8.150 nan 0.000 0.443 278 K N -0.140 120.303 120.400 0.071 0.000 2.057 278 K HA -0.016 4.307 4.320 0.005 0.000 0.207 278 K C 2.019 178.672 176.600 0.087 0.000 1.049 278 K CA 1.502 57.821 56.287 0.054 0.000 0.931 278 K CB -0.399 32.130 32.500 0.049 0.000 0.714 278 K HN 0.319 nan 8.250 nan 0.000 0.440 279 A N 0.603 123.488 122.820 0.108 0.000 1.930 279 A HA -0.004 4.319 4.320 0.005 0.000 0.217 279 A C 2.326 180.024 177.584 0.191 0.000 1.175 279 A CA 1.651 53.767 52.037 0.132 0.000 0.627 279 A CB -0.868 18.206 19.000 0.122 0.000 0.815 279 A HN 0.463 nan 8.150 nan 0.000 0.443 280 A N -0.099 122.840 122.820 0.198 0.000 1.933 280 A HA -0.039 4.284 4.320 0.005 0.000 0.218 280 A C 2.077 179.911 177.584 0.417 0.000 1.175 280 A CA 1.391 53.600 52.037 0.287 0.000 0.628 280 A CB -0.608 18.527 19.000 0.225 0.000 0.814 280 A HN 0.471 nan 8.150 nan 0.000 0.444 281 L N -1.002 120.363 121.223 0.236 0.000 2.187 281 L HA -0.198 4.145 4.340 0.005 0.000 0.213 281 L C 2.675 179.775 176.870 0.383 0.000 1.100 281 L CA 0.963 55.919 54.840 0.193 0.000 0.765 281 L CB -0.305 41.744 42.059 -0.018 0.000 0.904 281 L HN 0.455 nan 8.230 nan 0.000 0.437 282 A N -2.460 120.549 122.820 0.316 0.000 2.275 282 A HA -0.031 4.292 4.320 0.005 0.000 0.212 282 A C 0.944 178.695 177.584 0.279 0.000 1.201 282 A CA -0.179 52.014 52.037 0.259 0.000 0.843 282 A CB -0.503 18.593 19.000 0.160 0.000 0.873 282 A HN 0.301 nan 8.150 nan 0.000 0.492 283 H N 0.754 120.005 119.070 0.301 0.000 2.897 283 H HA 0.076 4.635 4.556 0.005 0.000 0.347 283 H C -1.763 173.667 175.328 0.170 0.000 1.068 283 H CA -1.003 55.169 56.048 0.206 0.000 1.426 283 H CB 1.096 30.965 29.762 0.179 0.000 1.410 283 H HN -0.003 nan 8.280 nan 0.000 0.597 284 P HA -0.174 nan 4.420 nan 0.000 0.221 284 P C 1.396 178.793 177.300 0.162 0.000 1.145 284 P CA 0.831 63.934 63.100 0.005 0.000 0.795 284 P CB -0.199 31.430 31.700 -0.118 0.000 0.775 285 F N -0.432 119.641 119.950 0.205 0.000 2.192 285 F HA -0.167 4.362 4.527 0.005 0.000 0.301 285 F C 1.355 176.970 175.800 -0.310 0.000 1.079 285 F CA 1.397 59.312 58.000 -0.142 0.000 1.303 285 F CB -0.663 38.050 39.000 -0.477 0.000 1.024 285 F HN -0.164 nan 8.300 nan 0.000 0.494 286 F N -0.155 119.844 119.950 0.080 0.000 2.692 286 F HA 0.117 4.647 4.527 0.005 0.000 0.303 286 F C 2.197 177.877 175.800 -0.200 0.000 1.114 286 F CA -0.056 57.843 58.000 -0.169 0.000 1.361 286 F CB -0.974 37.980 39.000 -0.077 0.000 1.063 286 F HN 0.029 nan 8.300 nan 0.000 0.550 287 Q N 1.516 121.312 119.800 -0.008 0.000 2.096 287 Q HA -0.209 4.134 4.340 0.005 0.000 0.204 287 Q C 0.701 176.654 176.000 -0.080 0.000 0.982 287 Q CA 2.062 57.848 55.803 -0.027 0.000 0.850 287 Q CB -0.205 28.521 28.738 -0.020 0.000 0.901 287 Q HN 0.501 nan 8.270 nan 0.000 0.422 288 D N -0.488 119.837 120.400 -0.126 0.000 2.559 288 D HA 0.057 4.700 4.640 0.005 0.000 0.234 288 D C 0.142 176.338 176.300 -0.173 0.000 1.226 288 D CA -0.397 53.523 54.000 -0.132 0.000 0.830 288 D CB -0.306 40.423 40.800 -0.118 0.000 1.028 288 D HN -0.042 nan 8.370 nan 0.000 0.492 289 V N 1.401 121.184 119.914 -0.219 0.000 2.655 289 V HA 0.377 4.500 4.120 0.005 0.000 0.300 289 V C 0.390 176.356 176.094 -0.214 0.000 1.044 289 V CA 0.751 62.895 62.300 -0.261 0.000 1.095 289 V CB 0.787 32.331 31.823 -0.465 0.000 0.952 289 V HN 0.615 nan 8.190 nan 0.000 0.485 290 T N 3.291 117.753 114.554 -0.154 0.000 2.742 290 T HA 0.515 4.868 4.350 0.005 0.000 0.282 290 T C -0.609 174.050 174.700 -0.069 0.000 1.025 290 T CA -0.892 61.148 62.100 -0.100 0.000 1.020 290 T CB 1.662 70.483 68.868 -0.078 0.000 1.317 290 T HN 0.662 nan 8.240 nan 0.000 0.538 291 K N 1.819 122.195 120.400 -0.041 0.000 2.592 291 K HA 0.460 4.783 4.320 0.005 0.000 0.212 291 K C -2.710 173.874 176.600 -0.026 0.000 1.013 291 K CA -1.608 54.668 56.287 -0.019 0.000 1.034 291 K CB 0.516 33.023 32.500 0.011 0.000 1.292 291 K HN 0.419 nan 8.250 nan 0.000 0.521 292 P HA 0.121 nan 4.420 nan 0.000 0.276 292 P C -0.942 176.339 177.300 -0.031 0.000 1.252 292 P CA -0.683 62.393 63.100 -0.040 0.000 0.802 292 P CB 0.871 32.536 31.700 -0.057 0.000 1.035 293 V N 1.106 121.017 119.914 -0.006 0.000 2.427 293 V HA 0.442 4.565 4.120 0.005 0.000 0.286 293 V C -1.812 174.304 176.094 0.037 0.000 1.034 293 V CA -1.637 60.670 62.300 0.011 0.000 0.893 293 V CB 0.738 32.572 31.823 0.019 0.000 0.982 293 V HN 0.609 nan 8.190 nan 0.000 0.452 294 P HA 0.259 nan 4.420 nan 0.000 0.278 294 P C -0.918 176.477 177.300 0.158 0.000 1.258 294 P CA -0.440 62.733 63.100 0.122 0.000 0.811 294 P CB 0.914 32.616 31.700 0.004 0.000 1.063 295 H N 2.091 121.268 119.070 0.178 0.000 2.690 295 H HA 0.342 4.901 4.556 0.005 0.000 0.289 295 H C -0.855 174.583 175.328 0.183 0.000 1.089 295 H CA -0.369 55.761 56.048 0.136 0.000 1.299 295 H CB 0.106 29.932 29.762 0.106 0.000 1.405 295 H HN 0.271 nan 8.280 nan 0.000 0.463 296 L N 4.815 125.875 121.223 -0.271 0.000 2.317 296 L HA 0.378 4.721 4.340 0.005 0.000 0.281 296 L C 0.367 177.090 176.870 -0.244 0.000 1.024 296 L CA -0.986 53.774 54.840 -0.133 0.000 0.810 296 L CB 1.607 43.611 42.059 -0.092 0.000 1.240 296 L HN 0.332 nan 8.230 nan 0.000 0.427 297 R N 3.724 124.188 120.500 -0.060 0.000 2.287 297 R HA 0.538 4.881 4.340 0.005 0.000 0.316 297 R C -0.676 175.635 176.300 0.018 0.000 1.050 297 R CA -0.397 55.690 56.100 -0.022 0.000 0.983 297 R CB 0.226 30.564 30.300 0.063 0.000 1.140 297 R HN 0.556 nan 8.270 nan 0.000 0.528 298 L N 0.000 121.221 121.223 -0.003 0.000 2.949 298 L HA 0.000 4.343 4.340 0.005 0.000 0.249 298 L CA 0.000 54.864 54.840 0.041 0.000 0.813 298 L CB 0.000 42.055 42.059 -0.007 0.000 0.961 298 L HN 0.000 nan 8.230 nan 0.000 0.502