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 2wf9_1_A DATA FIRST_RESID 1 DATA SEQUENCE MFKAVLFDLD GVITDTAEYH FRAWKALAEE IGINGVDRQF NEQLKGVSRE DATA SEQUENCE DSLQKILDLA DKKVSAEEFK ELAKRKNDNY VKMIQDVSPA DVYPGILQLL DATA SEQUENCE KDLRSNKIKI ALASASKNGP FLLERMNLTG YFDAIADPAE VAASKPAPDI DATA SEQUENCE FIAAAHAVGV APSESIGLED SQAGIQAIKD SGALPIGVGR PEDLGDDIVI DATA SEQUENCE VPDTSHYTLE FLKEVWLQKQ K 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 0.000 175.945 176.300 -0.591 0.000 1.140 1 M CA 0.000 55.136 55.300 -0.273 0.000 0.988 1 M CB 0.000 32.414 32.600 -0.311 0.000 1.302 2 F N 2.382 121.552 119.950 -1.301 0.000 2.506 2 F HA 0.519 5.040 4.527 -0.011 0.000 0.351 2 F C 0.464 175.936 175.800 -0.547 0.000 1.136 2 F CA -0.074 57.165 58.000 -1.268 0.000 1.298 2 F CB 0.390 38.380 39.000 -1.684 0.000 1.145 2 F HN 0.702 nan 8.300 nan 0.000 0.593 3 K N 1.629 121.911 120.400 -0.196 0.000 2.354 3 K HA 0.530 4.845 4.320 -0.010 0.000 0.194 3 K C -0.186 176.408 176.600 -0.011 0.000 1.038 3 K CA 0.325 56.542 56.287 -0.117 0.000 1.052 3 K CB 0.644 33.113 32.500 -0.051 0.000 0.861 3 K HN 0.783 nan 8.250 nan 0.000 0.535 4 A N 0.631 123.499 122.820 0.079 0.000 2.594 4 A HA 0.573 4.888 4.320 -0.010 0.000 0.295 4 A C -1.420 176.208 177.584 0.074 0.000 1.071 4 A CA -0.629 51.462 52.037 0.090 0.000 0.685 4 A CB 1.703 20.745 19.000 0.069 0.000 1.285 4 A HN -0.098 nan 8.150 nan 0.000 0.405 5 V N 1.756 121.698 119.914 0.046 0.000 2.487 5 V HA 0.484 4.598 4.120 -0.010 0.000 0.298 5 V C -0.647 175.434 176.094 -0.022 0.000 1.028 5 V CA -0.315 61.915 62.300 -0.117 0.000 0.860 5 V CB 1.407 33.090 31.823 -0.233 0.000 0.991 5 V HN 0.695 nan 8.190 nan 0.000 0.427 6 L N 5.132 126.319 121.223 -0.060 0.000 2.276 6 L HA 0.565 4.900 4.340 -0.010 0.000 0.286 6 L C -0.920 176.021 176.870 0.119 0.000 1.024 6 L CA -0.124 54.808 54.840 0.153 0.000 0.826 6 L CB 0.742 42.978 42.059 0.294 0.000 1.211 6 L HN 0.445 nan 8.230 nan 0.000 0.422 7 F N 1.256 121.314 119.950 0.180 0.000 2.405 7 F HA 0.211 4.734 4.527 -0.006 0.000 0.355 7 F C 0.820 176.717 175.800 0.161 0.000 1.121 7 F CA -0.496 57.610 58.000 0.176 0.000 1.112 7 F CB 1.119 40.266 39.000 0.243 0.000 1.126 7 F HN 0.470 nan 8.300 nan 0.000 0.481 8 D N 2.311 122.899 120.400 0.313 0.000 2.368 8 D HA 0.059 4.693 4.640 -0.010 0.000 0.240 8 D C 0.472 176.900 176.300 0.214 0.000 1.169 8 D CA 0.004 54.135 54.000 0.219 0.000 0.906 8 D CB 1.052 41.989 40.800 0.230 0.000 1.187 8 D HN 0.433 nan 8.370 nan 0.000 0.435 9 L N 1.816 123.109 121.223 0.117 0.000 2.296 9 L HA 0.243 4.577 4.340 -0.010 0.000 0.193 9 L C 0.134 177.027 176.870 0.039 0.000 1.123 9 L CA 0.608 55.487 54.840 0.066 0.000 0.805 9 L CB -0.520 41.548 42.059 0.015 0.000 1.004 9 L HN 0.523 nan 8.230 nan 0.000 0.478 10 D N -0.129 120.304 120.400 0.055 0.000 2.401 10 D HA 0.374 5.008 4.640 -0.010 0.000 0.254 10 D C 1.029 177.360 176.300 0.051 0.000 1.192 10 D CA 1.227 55.259 54.000 0.052 0.000 0.885 10 D CB 0.421 41.287 40.800 0.111 0.000 1.147 10 D HN 0.649 nan 8.370 nan 0.000 0.478 11 G N 1.843 110.634 108.800 -0.015 0.000 2.176 11 G HA2 -0.253 3.701 3.960 -0.010 0.000 0.253 11 G HA3 -0.253 3.701 3.960 -0.010 0.000 0.253 11 G C 0.764 175.768 174.900 0.173 0.000 0.979 11 G CA 0.352 45.515 45.100 0.105 0.000 0.641 11 G HN 0.525 nan 8.290 nan 0.000 0.530 12 V N -0.250 119.708 119.914 0.073 0.000 3.134 12 V HA 0.344 4.459 4.120 -0.010 0.000 0.222 12 V C 2.344 178.541 176.094 0.172 0.000 1.247 12 V CA 1.174 63.627 62.300 0.255 0.000 1.281 12 V CB -0.210 31.796 31.823 0.305 0.000 1.169 12 V HN 0.237 nan 8.190 nan 0.000 0.512 13 I N -0.359 120.236 120.570 0.041 0.000 2.480 13 I HA 0.065 4.230 4.170 -0.010 0.000 0.251 13 I C 1.112 177.079 176.117 -0.250 0.000 1.124 13 I CA 1.455 62.754 61.300 -0.001 0.000 1.444 13 I CB 0.475 38.489 38.000 0.023 0.000 1.098 13 I HN 0.389 nan 8.210 nan 0.000 0.428 14 T N -1.362 112.888 114.554 -0.506 0.000 2.711 14 T HA 0.183 4.527 4.350 -0.010 0.000 0.302 14 T C -2.023 172.322 174.700 -0.592 0.000 1.373 14 T CA -0.662 61.062 62.100 -0.628 0.000 1.000 14 T CB 1.774 70.548 68.868 -0.156 0.000 1.483 14 T HN -0.025 nan 8.240 nan 0.000 0.499 15 D N 0.224 120.498 120.400 -0.210 0.000 2.344 15 D HA 0.537 5.171 4.640 -0.010 0.000 0.239 15 D C 0.564 176.977 176.300 0.188 0.000 1.064 15 D CA -0.233 53.806 54.000 0.066 0.000 0.829 15 D CB 1.514 42.468 40.800 0.258 0.000 1.129 15 D HN 0.447 nan 8.370 nan 0.000 0.506 16 T N 1.989 116.693 114.554 0.250 0.000 3.054 16 T HA 0.237 4.581 4.350 -0.010 0.000 0.255 16 T C 1.709 176.683 174.700 0.456 0.000 1.035 16 T CA 0.371 62.719 62.100 0.414 0.000 0.941 16 T CB 0.523 69.639 68.868 0.413 0.000 1.026 16 T HN 0.434 nan 8.240 nan 0.000 0.533 17 A N 1.969 124.990 122.820 0.336 0.000 1.933 17 A HA -0.123 4.191 4.320 -0.010 0.000 0.218 17 A C 2.206 179.973 177.584 0.304 0.000 1.175 17 A CA 1.783 54.013 52.037 0.323 0.000 0.628 17 A CB -0.421 18.698 19.000 0.198 0.000 0.814 17 A HN 0.409 nan 8.150 nan 0.000 0.444 18 E N -0.949 119.347 120.200 0.159 0.000 2.106 18 E HA -0.150 4.194 4.350 -0.010 0.000 0.192 18 E C 1.572 178.256 176.600 0.139 0.000 0.984 18 E CA 1.375 57.840 56.400 0.108 0.000 0.806 18 E CB -0.455 29.192 29.700 -0.089 0.000 0.750 18 E HN 0.699 nan 8.360 nan 0.000 0.458 19 Y N -0.202 120.218 120.300 0.199 0.000 2.163 19 Y HA -0.168 4.377 4.550 -0.008 0.000 0.288 19 Y C 2.571 178.611 175.900 0.233 0.000 1.136 19 Y CA 1.751 59.936 58.100 0.142 0.000 1.147 19 Y CB -0.636 37.836 38.460 0.019 0.000 0.987 19 Y HN 0.253 nan 8.280 nan 0.000 0.509 20 H N -1.470 117.902 119.070 0.503 0.000 2.352 20 H HA -0.194 4.356 4.556 -0.009 0.000 0.299 20 H C 2.148 177.670 175.328 0.324 0.000 1.097 20 H CA 1.702 57.902 56.048 0.253 0.000 1.311 20 H CB -0.821 29.069 29.762 0.213 0.000 1.377 20 H HN 0.346 nan 8.280 nan 0.000 0.504 21 F N 2.139 122.308 119.950 0.366 0.000 2.069 21 F HA -0.181 4.340 4.527 -0.010 0.000 0.298 21 F C 2.569 178.516 175.800 0.244 0.000 1.113 21 F CA 1.398 59.584 58.000 0.310 0.000 1.214 21 F CB -0.260 38.866 39.000 0.210 0.000 0.978 21 F HN -0.096 nan 8.300 nan 0.000 0.474 22 R N 0.157 120.667 120.500 0.017 0.000 2.105 22 R HA -0.164 4.170 4.340 -0.010 0.000 0.239 22 R C 2.384 178.633 176.300 -0.085 0.000 1.135 22 R CA 1.335 57.357 56.100 -0.130 0.000 0.967 22 R CB -0.982 29.327 30.300 0.015 0.000 0.861 22 R HN 0.434 nan 8.270 nan 0.000 0.442 23 A N 0.190 123.007 122.820 -0.004 0.000 1.873 23 A HA -0.150 4.164 4.320 -0.010 0.000 0.215 23 A C 1.868 179.399 177.584 -0.087 0.000 1.186 23 A CA 0.892 52.884 52.037 -0.075 0.000 0.616 23 A CB -0.824 18.108 19.000 -0.113 0.000 0.823 23 A HN 0.446 nan 8.150 nan 0.000 0.442 24 W N -0.047 121.273 121.300 0.033 0.000 2.388 24 W HA -0.081 4.574 4.660 -0.008 0.000 0.294 24 W C 2.405 178.892 176.519 -0.054 0.000 1.212 24 W CA 1.308 58.665 57.345 0.021 0.000 1.271 24 W CB 0.069 29.592 29.460 0.104 0.000 1.126 24 W HN 0.278 nan 8.180 nan 0.000 0.535 25 K N 0.656 121.080 120.400 0.040 0.000 2.026 25 K HA -0.189 4.125 4.320 -0.010 0.000 0.208 25 K C 2.204 178.771 176.600 -0.055 0.000 1.048 25 K CA 1.661 57.878 56.287 -0.116 0.000 0.929 25 K CB -0.413 31.812 32.500 -0.457 0.000 0.713 25 K HN 0.066 nan 8.250 nan 0.000 0.439 26 A N 1.234 124.018 122.820 -0.059 0.000 1.908 26 A HA -0.179 4.135 4.320 -0.010 0.000 0.218 26 A C 2.063 179.645 177.584 -0.003 0.000 1.181 26 A CA 1.497 53.512 52.037 -0.036 0.000 0.627 26 A CB -0.652 18.323 19.000 -0.042 0.000 0.818 26 A HN 0.395 nan 8.150 nan 0.000 0.445 27 L N -0.334 120.908 121.223 0.032 0.000 2.017 27 L HA -0.058 4.276 4.340 -0.010 0.000 0.208 27 L C 2.752 179.659 176.870 0.063 0.000 1.073 27 L CA 2.203 57.079 54.840 0.060 0.000 0.745 27 L CB -0.766 41.373 42.059 0.133 0.000 0.894 27 L HN 0.351 nan 8.230 nan 0.000 0.432 28 A N -0.778 122.090 122.820 0.079 0.000 1.883 28 A HA -0.269 4.045 4.320 -0.010 0.000 0.217 28 A C 2.178 179.764 177.584 0.002 0.000 1.186 28 A CA 2.065 54.121 52.037 0.031 0.000 0.624 28 A CB -0.724 18.282 19.000 0.010 0.000 0.822 28 A HN 0.625 nan 8.150 nan 0.000 0.444 29 E N -0.871 119.327 120.200 -0.004 0.000 2.150 29 E HA -0.194 4.150 4.350 -0.010 0.000 0.193 29 E C 2.045 178.642 176.600 -0.006 0.000 0.985 29 E CA 1.038 57.431 56.400 -0.011 0.000 0.814 29 E CB -0.112 29.578 29.700 -0.018 0.000 0.752 29 E HN 0.828 nan 8.360 nan 0.000 0.466 30 E N 1.090 121.289 120.200 -0.001 0.000 2.110 30 E HA -0.176 4.168 4.350 -0.010 0.000 0.193 30 E C 1.998 178.599 176.600 0.002 0.000 0.988 30 E CA 1.182 57.582 56.400 -0.001 0.000 0.804 30 E CB -0.018 29.682 29.700 -0.000 0.000 0.745 30 E HN 0.423 nan 8.360 nan 0.000 0.458 31 I N -4.101 116.472 120.570 0.005 0.000 3.883 31 I HA 0.397 4.561 4.170 -0.010 0.000 0.326 31 I C 1.029 177.146 176.117 -0.000 0.000 1.283 31 I CA 0.519 61.822 61.300 0.005 0.000 1.161 31 I CB 0.529 38.536 38.000 0.011 0.000 1.012 31 I HN 0.165 nan 8.210 nan 0.000 0.421 32 G N 2.686 111.483 108.800 -0.005 0.000 2.171 32 G HA2 -0.208 3.746 3.960 -0.010 0.000 0.238 32 G HA3 -0.208 3.746 3.960 -0.010 0.000 0.238 32 G C -0.172 174.717 174.900 -0.018 0.000 1.039 32 G CA -0.025 45.069 45.100 -0.010 0.000 0.759 32 G HN 0.469 nan 8.290 nan 0.000 0.501 33 I N 0.730 121.285 120.570 -0.026 0.000 2.359 33 I HA 0.292 4.456 4.170 -0.010 0.000 0.294 33 I C 0.081 176.161 176.117 -0.063 0.000 0.987 33 I CA -0.974 60.298 61.300 -0.047 0.000 1.225 33 I CB 1.121 39.086 38.000 -0.058 0.000 1.366 33 I HN 0.013 nan 8.210 nan 0.000 0.466 34 N N 3.721 122.379 118.700 -0.071 0.000 2.508 34 N HA 0.467 5.201 4.740 -0.010 0.000 0.285 34 N C 0.733 176.162 175.510 -0.135 0.000 1.144 34 N CA 0.499 53.504 53.050 -0.076 0.000 0.978 34 N CB 1.915 40.372 38.487 -0.050 0.000 1.180 34 N HN 0.935 nan 8.380 nan 0.000 0.484 35 G N -0.481 108.238 108.800 -0.134 0.000 2.255 35 G HA2 -0.234 3.720 3.960 -0.010 0.000 0.196 35 G HA3 -0.234 3.720 3.960 -0.010 0.000 0.196 35 G C -0.185 174.543 174.900 -0.286 0.000 0.998 35 G CA -0.383 44.595 45.100 -0.204 0.000 0.656 35 G HN 0.433 nan 8.290 nan 0.000 0.490 36 V N 3.643 123.416 119.914 -0.234 0.000 2.242 36 V HA 0.436 4.550 4.120 -0.010 0.000 0.242 36 V C 0.382 176.633 176.094 0.263 0.000 1.240 36 V CA 0.496 62.765 62.300 -0.051 0.000 1.211 36 V CB -0.281 31.543 31.823 0.002 0.000 1.338 36 V HN 0.589 nan 8.190 nan 0.000 0.499 37 D N 3.182 123.787 120.400 0.342 0.000 2.621 37 D HA 0.307 4.941 4.640 -0.010 0.000 0.255 37 D C 1.176 177.665 176.300 0.315 0.000 1.122 37 D CA -1.110 53.130 54.000 0.400 0.000 1.096 37 D CB 0.787 41.710 40.800 0.205 0.000 1.282 37 D HN 0.146 nan 8.370 nan 0.000 0.619 38 R N -0.629 119.877 120.500 0.010 0.000 2.152 38 R HA -0.137 4.197 4.340 -0.010 0.000 0.232 38 R C 1.462 177.688 176.300 -0.123 0.000 1.117 38 R CA 1.452 57.348 56.100 -0.340 0.000 0.981 38 R CB -0.684 29.418 30.300 -0.330 0.000 0.870 38 R HN 0.290 nan 8.270 nan 0.000 0.451 39 Q N 0.308 120.114 119.800 0.010 0.000 2.049 39 Q HA -0.102 4.233 4.340 -0.010 0.000 0.198 39 Q C 2.010 178.053 176.000 0.072 0.000 0.971 39 Q CA 1.418 57.240 55.803 0.033 0.000 0.833 39 Q CB -0.674 28.099 28.738 0.059 0.000 0.896 39 Q HN 0.443 nan 8.270 nan 0.000 0.434 40 F N 2.762 122.716 119.950 0.006 0.000 2.171 40 F HA -0.141 4.380 4.527 -0.010 0.000 0.300 40 F C 1.932 177.741 175.800 0.015 0.000 1.090 40 F CA 1.295 59.305 58.000 0.017 0.000 1.293 40 F CB -0.260 38.767 39.000 0.045 0.000 1.013 40 F HN 0.152 nan 8.300 nan 0.000 0.486 41 N N 0.473 119.222 118.700 0.082 0.000 2.289 41 N HA -0.210 4.524 4.740 -0.010 0.000 0.184 41 N C 1.582 177.026 175.510 -0.110 0.000 1.016 41 N CA 1.294 54.355 53.050 0.017 0.000 0.872 41 N CB -0.122 38.394 38.487 0.048 0.000 0.973 41 N HN 0.534 nan 8.380 nan 0.000 0.433 42 E N 0.119 120.244 120.200 -0.124 0.000 2.153 42 E HA -0.165 4.179 4.350 -0.010 0.000 0.194 42 E C 1.860 178.369 176.600 -0.151 0.000 0.988 42 E CA 0.706 57.041 56.400 -0.108 0.000 0.811 42 E CB 0.051 29.703 29.700 -0.080 0.000 0.746 42 E HN 0.405 nan 8.360 nan 0.000 0.466 43 Q N 0.099 119.743 119.800 -0.260 0.000 2.224 43 Q HA -0.083 4.251 4.340 -0.010 0.000 0.203 43 Q C 2.075 177.897 176.000 -0.297 0.000 0.970 43 Q CA 0.856 56.477 55.803 -0.302 0.000 0.865 43 Q CB 0.057 28.522 28.738 -0.456 0.000 0.922 43 Q HN 0.402 nan 8.270 nan 0.000 0.445 44 L N 0.394 121.425 121.223 -0.320 0.000 2.591 44 L HA 0.095 4.429 4.340 -0.010 0.000 0.228 44 L C 1.072 177.873 176.870 -0.116 0.000 1.133 44 L CA -0.046 54.650 54.840 -0.240 0.000 0.880 44 L CB -0.101 41.805 42.059 -0.255 0.000 1.033 44 L HN -0.036 nan 8.230 nan 0.000 0.450 45 K N 1.221 121.571 120.400 -0.083 0.000 2.419 45 K HA 0.169 4.483 4.320 -0.010 0.000 0.282 45 K C 1.153 177.739 176.600 -0.023 0.000 1.056 45 K CA 0.853 57.124 56.287 -0.027 0.000 1.035 45 K CB 0.256 32.749 32.500 -0.011 0.000 0.921 45 K HN 0.215 nan 8.250 nan 0.000 0.472 46 G N 2.276 111.069 108.800 -0.010 0.000 2.184 46 G HA2 -0.250 3.705 3.960 -0.010 0.000 0.264 46 G HA3 -0.250 3.705 3.960 -0.010 0.000 0.264 46 G C 0.030 174.919 174.900 -0.018 0.000 0.975 46 G CA 0.219 45.320 45.100 0.002 0.000 0.642 46 G HN 0.511 nan 8.290 nan 0.000 0.536 47 V N 1.909 121.794 119.914 -0.047 0.000 2.686 47 V HA 0.601 4.715 4.120 -0.010 0.000 0.295 47 V C 1.378 177.449 176.094 -0.039 0.000 1.057 47 V CA 0.008 62.278 62.300 -0.050 0.000 1.012 47 V CB 1.566 33.337 31.823 -0.087 0.000 1.006 47 V HN 0.992 nan 8.190 nan 0.000 0.477 48 S N 4.555 120.248 115.700 -0.012 0.000 2.580 48 S HA 0.120 4.584 4.470 -0.010 0.000 0.266 48 S C 1.193 175.827 174.600 0.057 0.000 1.354 48 S CA 0.068 58.278 58.200 0.017 0.000 1.008 48 S CB 0.517 63.737 63.200 0.033 0.000 0.898 48 S HN 0.721 nan 8.310 nan 0.000 0.555 49 R N 0.618 121.181 120.500 0.105 0.000 2.091 49 R HA -0.141 4.194 4.340 -0.010 0.000 0.238 49 R C 1.831 178.279 176.300 0.248 0.000 1.136 49 R CA 2.069 58.315 56.100 0.243 0.000 0.959 49 R CB -0.428 29.973 30.300 0.168 0.000 0.856 49 R HN 0.824 nan 8.270 nan 0.000 0.437 50 E N 0.326 120.646 120.200 0.200 0.000 2.072 50 E HA -0.125 4.219 4.350 -0.010 0.000 0.190 50 E C 1.628 178.387 176.600 0.265 0.000 0.982 50 E CA 1.362 57.946 56.400 0.306 0.000 0.803 50 E CB -0.115 29.781 29.700 0.326 0.000 0.755 50 E HN 0.339 nan 8.360 nan 0.000 0.453 51 D N -0.213 120.261 120.400 0.123 0.000 2.178 51 D HA -0.062 4.572 4.640 -0.010 0.000 0.201 51 D C 1.838 178.114 176.300 -0.040 0.000 0.980 51 D CA 0.879 54.908 54.000 0.049 0.000 0.842 51 D CB -0.225 40.582 40.800 0.011 0.000 0.948 51 D HN -0.002 nan 8.370 nan 0.000 0.472 52 S N 0.485 116.111 115.700 -0.124 0.000 2.356 52 S HA -0.120 4.344 4.470 -0.010 0.000 0.223 52 S C 1.828 176.080 174.600 -0.580 0.000 1.032 52 S CA 0.378 58.338 58.200 -0.400 0.000 1.005 52 S CB -0.250 62.642 63.200 -0.514 0.000 0.867 52 S HN 0.173 nan 8.310 nan 0.000 0.449 53 L N 1.995 122.921 121.223 -0.496 0.000 2.046 53 L HA -0.103 4.231 4.340 -0.010 0.000 0.208 53 L C 2.315 179.138 176.870 -0.079 0.000 1.077 53 L CA 1.875 56.487 54.840 -0.379 0.000 0.747 53 L CB -0.932 40.950 42.059 -0.295 0.000 0.896 53 L HN 0.180 nan 8.230 nan 0.000 0.432 54 Q N -0.250 119.625 119.800 0.126 0.000 2.084 54 Q HA -0.202 4.133 4.340 -0.010 0.000 0.202 54 Q C 2.129 178.177 176.000 0.080 0.000 0.978 54 Q CA 1.764 57.686 55.803 0.197 0.000 0.844 54 Q CB -0.139 28.706 28.738 0.178 0.000 0.898 54 Q HN 0.399 nan 8.270 nan 0.000 0.426 55 K N -0.082 120.335 120.400 0.028 0.000 2.097 55 K HA -0.099 4.216 4.320 -0.010 0.000 0.206 55 K C 2.125 178.840 176.600 0.192 0.000 1.049 55 K CA 1.295 57.637 56.287 0.092 0.000 0.933 55 K CB -0.261 32.253 32.500 0.024 0.000 0.717 55 K HN 0.360 nan 8.250 nan 0.000 0.442 56 I N 1.051 121.672 120.570 0.084 0.000 2.252 56 I HA -0.243 3.922 4.170 -0.010 0.000 0.245 56 I C 2.204 178.295 176.117 -0.044 0.000 1.102 56 I CA 0.899 62.188 61.300 -0.018 0.000 1.385 56 I CB -0.229 37.709 38.000 -0.103 0.000 1.064 56 I HN 0.030 nan 8.210 nan 0.000 0.414 57 L N 0.307 121.533 121.223 0.004 0.000 2.265 57 L HA -0.202 4.132 4.340 -0.010 0.000 0.215 57 L C 1.572 178.455 176.870 0.021 0.000 1.117 57 L CA 0.953 55.808 54.840 0.026 0.000 0.782 57 L CB -0.563 41.549 42.059 0.087 0.000 0.914 57 L HN 0.276 nan 8.230 nan 0.000 0.441 58 D N -0.332 120.086 120.400 0.030 0.000 2.347 58 D HA -0.026 4.609 4.640 -0.010 0.000 0.213 58 D C 2.309 178.611 176.300 0.003 0.000 0.985 58 D CA 0.411 54.427 54.000 0.028 0.000 0.879 58 D CB 0.164 40.993 40.800 0.049 0.000 0.919 58 D HN 0.266 nan 8.370 nan 0.000 0.526 59 L N 0.824 122.020 121.223 -0.045 0.000 1.956 59 L HA -0.171 4.164 4.340 -0.010 0.000 0.216 59 L C 1.334 178.166 176.870 -0.062 0.000 1.073 59 L CA 1.417 56.191 54.840 -0.110 0.000 0.762 59 L CB -0.433 41.478 42.059 -0.248 0.000 0.889 59 L HN 0.134 nan 8.230 nan 0.000 0.433 60 A N -0.826 121.963 122.820 -0.052 0.000 6.171 60 A HA -0.219 4.095 4.320 -0.010 0.000 0.224 60 A C -0.229 177.346 177.584 -0.016 0.000 2.376 60 A CA 0.333 52.358 52.037 -0.021 0.000 0.695 60 A CB -1.342 17.655 19.000 -0.006 0.000 0.858 60 A HN 0.399 nan 8.150 nan 0.000 0.344 61 D N 1.218 121.615 120.400 -0.005 0.000 2.524 61 D HA 0.359 4.993 4.640 -0.010 0.000 0.222 61 D C -0.136 176.170 176.300 0.010 0.000 1.142 61 D CA 0.060 54.062 54.000 0.003 0.000 0.973 61 D CB 0.544 41.347 40.800 0.004 0.000 1.025 61 D HN 0.526 nan 8.370 nan 0.000 0.519 62 K N 2.181 122.590 120.400 0.016 0.000 2.227 62 K HA 0.141 4.455 4.320 -0.010 0.000 0.280 62 K C -0.255 176.369 176.600 0.041 0.000 1.041 62 K CA -0.563 55.739 56.287 0.025 0.000 0.905 62 K CB 0.786 33.301 32.500 0.024 0.000 1.068 62 K HN -0.122 nan 8.250 nan 0.000 0.470 63 K N 3.124 123.546 120.400 0.038 0.000 2.182 63 K HA 0.384 4.698 4.320 -0.010 0.000 0.262 63 K C -0.630 176.004 176.600 0.056 0.000 0.957 63 K CA -0.709 55.604 56.287 0.044 0.000 0.842 63 K CB 1.738 34.255 32.500 0.027 0.000 1.099 63 K HN 0.508 nan 8.250 nan 0.000 0.438 64 V N -1.775 118.186 119.914 0.079 0.000 3.159 64 V HA 0.581 4.695 4.120 -0.010 0.000 0.308 64 V C 0.120 176.266 176.094 0.086 0.000 1.190 64 V CA -1.126 61.229 62.300 0.091 0.000 1.037 64 V CB 1.653 33.557 31.823 0.136 0.000 1.060 64 V HN 0.802 nan 8.190 nan 0.000 0.437 65 S N 1.703 117.450 115.700 0.077 0.000 2.600 65 S HA 0.584 5.048 4.470 -0.010 0.000 0.265 65 S C 1.441 176.096 174.600 0.092 0.000 1.325 65 S CA 0.135 58.373 58.200 0.063 0.000 1.002 65 S CB 1.197 64.427 63.200 0.050 0.000 0.921 65 S HN 2.088 nan 8.310 nan 0.000 0.554 66 A N 1.160 124.013 122.820 0.055 0.000 1.940 66 A HA -0.102 4.213 4.320 -0.010 0.000 0.219 66 A C 2.179 179.838 177.584 0.126 0.000 1.176 66 A CA 1.479 53.550 52.037 0.057 0.000 0.631 66 A CB -0.824 18.181 19.000 0.009 0.000 0.814 66 A HN 0.860 nan 8.150 nan 0.000 0.446 67 E N -0.127 120.130 120.200 0.094 0.000 2.107 67 E HA -0.127 4.217 4.350 -0.010 0.000 0.191 67 E C 1.896 178.557 176.600 0.102 0.000 0.982 67 E CA 1.080 57.533 56.400 0.089 0.000 0.809 67 E CB -0.364 29.370 29.700 0.056 0.000 0.756 67 E HN 0.779 nan 8.360 nan 0.000 0.459 68 E N 0.102 120.366 120.200 0.105 0.000 2.077 68 E HA -0.162 4.182 4.350 -0.010 0.000 0.193 68 E C 1.861 178.537 176.600 0.127 0.000 0.989 68 E CA 0.702 57.160 56.400 0.096 0.000 0.800 68 E CB -0.238 29.513 29.700 0.085 0.000 0.746 68 E HN 0.148 nan 8.360 nan 0.000 0.452 69 F N 2.022 121.993 119.950 0.034 0.000 2.095 69 F HA -0.234 4.287 4.527 -0.010 0.000 0.298 69 F C 2.025 177.858 175.800 0.055 0.000 1.104 69 F CA 1.596 59.623 58.000 0.046 0.000 1.232 69 F CB 0.115 39.138 39.000 0.038 0.000 0.987 69 F HN -0.182 nan 8.300 nan 0.000 0.475 70 K N -0.331 120.224 120.400 0.258 0.000 2.097 70 K HA -0.224 4.090 4.320 -0.010 0.000 0.206 70 K C 1.992 178.615 176.600 0.038 0.000 1.049 70 K CA 1.583 57.960 56.287 0.150 0.000 0.933 70 K CB -0.309 32.279 32.500 0.148 0.000 0.717 70 K HN 0.218 nan 8.250 nan 0.000 0.442 71 E N 1.477 121.698 120.200 0.034 0.000 2.072 71 E HA -0.115 4.230 4.350 -0.010 0.000 0.191 71 E C 1.849 178.435 176.600 -0.024 0.000 0.985 71 E CA 1.015 57.419 56.400 0.007 0.000 0.801 71 E CB -0.173 29.537 29.700 0.016 0.000 0.750 71 E HN 0.181 nan 8.360 nan 0.000 0.452 72 L N -0.182 121.013 121.223 -0.047 0.000 2.017 72 L HA -0.151 4.184 4.340 -0.010 0.000 0.208 72 L C 2.523 179.350 176.870 -0.072 0.000 1.073 72 L CA 1.207 56.011 54.840 -0.060 0.000 0.745 72 L CB -0.640 41.368 42.059 -0.085 0.000 0.894 72 L HN 0.218 nan 8.230 nan 0.000 0.432 73 A N 0.012 122.756 122.820 -0.125 0.000 1.902 73 A HA -0.266 4.048 4.320 -0.010 0.000 0.217 73 A C 2.408 179.945 177.584 -0.078 0.000 1.181 73 A CA 2.032 54.022 52.037 -0.079 0.000 0.623 73 A CB -0.481 18.471 19.000 -0.080 0.000 0.818 73 A HN 0.344 nan 8.150 nan 0.000 0.443 74 K N -0.443 119.925 120.400 -0.053 0.000 2.057 74 K HA -0.167 4.147 4.320 -0.010 0.000 0.207 74 K C 2.299 178.861 176.600 -0.064 0.000 1.049 74 K CA 1.387 57.647 56.287 -0.046 0.000 0.931 74 K CB -0.197 32.289 32.500 -0.024 0.000 0.714 74 K HN 0.451 nan 8.250 nan 0.000 0.440 75 R N 0.687 121.150 120.500 -0.063 0.000 2.080 75 R HA -0.139 4.195 4.340 -0.010 0.000 0.236 75 R C 2.536 178.776 176.300 -0.101 0.000 1.137 75 R CA 1.633 57.694 56.100 -0.065 0.000 0.943 75 R CB -0.298 29.974 30.300 -0.047 0.000 0.846 75 R HN 0.124 nan 8.270 nan 0.000 0.431 76 K N 1.047 121.352 120.400 -0.158 0.000 2.026 76 K HA -0.202 4.113 4.320 -0.010 0.000 0.208 76 K C 1.679 178.124 176.600 -0.258 0.000 1.048 76 K CA 1.942 58.055 56.287 -0.290 0.000 0.929 76 K CB -0.321 31.808 32.500 -0.618 0.000 0.713 76 K HN 0.035 nan 8.250 nan 0.000 0.439 77 N N 1.286 119.861 118.700 -0.209 0.000 2.120 77 N HA -0.150 4.584 4.740 -0.010 0.000 0.188 77 N C 1.321 176.812 175.510 -0.032 0.000 1.024 77 N CA 1.826 54.816 53.050 -0.099 0.000 0.852 77 N CB -0.170 38.274 38.487 -0.071 0.000 1.003 77 N HN 0.168 nan 8.380 nan 0.000 0.424 78 D N -0.360 120.002 120.400 -0.063 0.000 2.123 78 D HA -0.155 4.480 4.640 -0.010 0.000 0.196 78 D C 1.550 177.810 176.300 -0.067 0.000 0.992 78 D CA 0.786 54.748 54.000 -0.064 0.000 0.833 78 D CB -0.565 40.198 40.800 -0.062 0.000 0.954 78 D HN 0.362 nan 8.370 nan 0.000 0.455 79 N N -0.147 118.515 118.700 -0.064 0.000 2.106 79 N HA -0.203 4.532 4.740 -0.010 0.000 0.188 79 N C 1.798 177.277 175.510 -0.052 0.000 1.029 79 N CA 0.885 53.899 53.050 -0.059 0.000 0.848 79 N CB -0.503 37.948 38.487 -0.061 0.000 1.007 79 N HN 0.203 nan 8.380 nan 0.000 0.423 80 Y N 0.786 120.984 120.300 -0.170 0.000 2.128 80 Y HA -0.166 4.378 4.550 -0.009 0.000 0.284 80 Y C 2.163 177.953 175.900 -0.183 0.000 1.154 80 Y CA 1.655 59.642 58.100 -0.188 0.000 1.149 80 Y CB -0.536 37.781 38.460 -0.238 0.000 0.976 80 Y HN -0.060 nan 8.280 nan 0.000 0.505 81 V N 0.830 120.633 119.914 -0.184 0.000 2.407 81 V HA -0.313 3.801 4.120 -0.010 0.000 0.248 81 V C 2.283 178.216 176.094 -0.268 0.000 1.055 81 V CA 2.277 64.416 62.300 -0.268 0.000 1.049 81 V CB -0.599 31.116 31.823 -0.180 0.000 0.662 81 V HN 0.361 nan 8.190 nan 0.000 0.455 82 K N -0.506 119.779 120.400 -0.192 0.000 2.063 82 K HA -0.163 4.152 4.320 -0.010 0.000 0.208 82 K C 2.151 178.654 176.600 -0.162 0.000 1.048 82 K CA 1.690 57.889 56.287 -0.147 0.000 0.928 82 K CB -0.259 32.181 32.500 -0.098 0.000 0.713 82 K HN 0.411 nan 8.250 nan 0.000 0.442 83 M N 0.611 120.082 119.600 -0.215 0.000 2.175 83 M HA -0.080 4.394 4.480 -0.010 0.000 0.264 83 M C 2.068 178.120 176.300 -0.412 0.000 1.063 83 M CA 1.332 56.515 55.300 -0.195 0.000 1.119 83 M CB -0.308 32.240 32.600 -0.088 0.000 1.377 83 M HN 0.189 nan 8.290 nan 0.000 0.415 84 I N -2.058 118.118 120.570 -0.656 0.000 3.564 84 I HA -0.049 4.115 4.170 -0.010 0.000 0.294 84 I C 1.568 177.528 176.117 -0.261 0.000 1.289 84 I CA 0.234 61.095 61.300 -0.732 0.000 1.325 84 I CB -0.413 37.085 38.000 -0.838 0.000 1.039 84 I HN 0.177 nan 8.210 nan 0.000 0.474 85 Q N 2.238 121.967 119.800 -0.118 0.000 2.226 85 Q HA -0.176 4.159 4.340 -0.010 0.000 0.204 85 Q C 1.302 177.283 176.000 -0.032 0.000 0.975 85 Q CA 1.769 57.590 55.803 0.029 0.000 0.866 85 Q CB -0.368 28.375 28.738 0.008 0.000 0.915 85 Q HN 0.830 nan 8.270 nan 0.000 0.440 86 D N -0.759 119.597 120.400 -0.073 0.000 2.340 86 D HA 0.014 4.648 4.640 -0.010 0.000 0.217 86 D C 0.296 176.569 176.300 -0.045 0.000 1.081 86 D CA -0.208 53.769 54.000 -0.038 0.000 0.842 86 D CB 0.003 40.807 40.800 0.005 0.000 0.934 86 D HN -0.175 nan 8.370 nan 0.000 0.511 87 V N 1.446 121.288 119.914 -0.121 0.000 2.788 87 V HA 0.240 4.354 4.120 -0.010 0.000 0.307 87 V C 0.885 176.920 176.094 -0.099 0.000 1.069 87 V CA 0.441 62.677 62.300 -0.107 0.000 1.173 87 V CB 0.801 32.500 31.823 -0.206 0.000 0.925 87 V HN 0.537 nan 8.190 nan 0.000 0.492 88 S N 4.222 119.894 115.700 -0.048 0.000 2.685 88 S HA 0.578 5.043 4.470 -0.010 0.000 0.282 88 S C -2.451 172.138 174.600 -0.019 0.000 1.159 88 S CA -1.332 56.843 58.200 -0.041 0.000 0.833 88 S CB 2.029 65.221 63.200 -0.013 0.000 1.151 88 S HN 0.358 nan 8.310 nan 0.000 0.485 89 P HA 0.074 nan 4.420 nan 0.000 0.221 89 P C 1.305 178.625 177.300 0.033 0.000 1.145 89 P CA 1.642 64.750 63.100 0.013 0.000 0.795 89 P CB -0.224 31.486 31.700 0.017 0.000 0.775 90 A N -0.322 122.518 122.820 0.034 0.000 2.121 90 A HA -0.151 4.164 4.320 -0.010 0.000 0.218 90 A C 1.610 179.238 177.584 0.073 0.000 1.154 90 A CA 1.435 53.501 52.037 0.048 0.000 0.679 90 A CB -0.900 18.124 19.000 0.039 0.000 0.795 90 A HN 0.103 nan 8.150 nan 0.000 0.458 91 D N -0.397 120.050 120.400 0.077 0.000 2.340 91 D HA 0.113 4.747 4.640 -0.010 0.000 0.220 91 D C 0.256 176.643 176.300 0.146 0.000 1.039 91 D CA 0.142 54.212 54.000 0.117 0.000 0.866 91 D CB 0.093 40.955 40.800 0.103 0.000 0.913 91 D HN 0.165 nan 8.370 nan 0.000 0.523 92 V N 2.477 122.459 119.914 0.114 0.000 2.585 92 V HA -0.131 3.983 4.120 -0.010 0.000 0.296 92 V C 0.532 176.776 176.094 0.250 0.000 1.035 92 V CA -0.226 62.153 62.300 0.131 0.000 1.084 92 V CB -0.192 31.682 31.823 0.084 0.000 0.953 92 V HN 0.060 nan 8.190 nan 0.000 0.483 93 Y N 5.858 126.205 120.300 0.078 0.000 2.511 93 Y HA 0.197 4.742 4.550 -0.009 0.000 0.347 93 Y C -1.582 174.365 175.900 0.078 0.000 1.257 93 Y CA -2.534 55.618 58.100 0.086 0.000 1.469 93 Y CB -0.136 38.396 38.460 0.120 0.000 1.353 93 Y HN 0.486 nan 8.280 nan 0.000 0.617 94 P HA 0.104 nan 4.420 nan 0.000 0.262 94 P C 0.677 178.044 177.300 0.110 0.000 1.182 94 P CA 1.659 64.799 63.100 0.066 0.000 0.761 94 P CB 0.379 32.069 31.700 -0.016 0.000 0.795 95 G N 3.027 111.881 108.800 0.090 0.000 2.267 95 G HA2 -0.309 3.645 3.960 -0.010 0.000 0.257 95 G HA3 -0.309 3.645 3.960 -0.010 0.000 0.257 95 G C 0.984 175.965 174.900 0.135 0.000 0.998 95 G CA 0.139 45.301 45.100 0.103 0.000 0.620 95 G HN 0.451 nan 8.290 nan 0.000 0.529 96 I N 0.316 120.983 120.570 0.161 0.000 2.286 96 I HA 0.009 4.174 4.170 -0.010 0.000 0.245 96 I C 2.696 178.820 176.117 0.012 0.000 1.104 96 I CA 1.698 63.091 61.300 0.155 0.000 1.397 96 I CB -1.034 37.083 38.000 0.196 0.000 1.072 96 I HN 0.334 nan 8.210 nan 0.000 0.417 97 L N 0.929 122.144 121.223 -0.015 0.000 2.017 97 L HA -0.231 4.103 4.340 -0.010 0.000 0.208 97 L C 2.521 179.304 176.870 -0.145 0.000 1.073 97 L CA 1.910 56.681 54.840 -0.116 0.000 0.745 97 L CB -0.850 41.184 42.059 -0.042 0.000 0.894 97 L HN 0.166 nan 8.230 nan 0.000 0.432 98 Q N -0.902 118.870 119.800 -0.046 0.000 2.119 98 Q HA -0.182 4.153 4.340 -0.010 0.000 0.201 98 Q C 2.069 178.054 176.000 -0.026 0.000 0.972 98 Q CA 1.857 57.642 55.803 -0.029 0.000 0.847 98 Q CB -0.539 28.206 28.738 0.011 0.000 0.903 98 Q HN 0.520 nan 8.270 nan 0.000 0.433 99 L N -0.361 120.869 121.223 0.012 0.000 2.017 99 L HA -0.130 4.204 4.340 -0.010 0.000 0.208 99 L C 1.910 178.768 176.870 -0.019 0.000 1.073 99 L CA 1.739 56.613 54.840 0.056 0.000 0.745 99 L CB -0.654 41.500 42.059 0.158 0.000 0.894 99 L HN 0.360 nan 8.230 nan 0.000 0.432 100 L N -0.667 120.453 121.223 -0.171 0.000 2.042 100 L HA -0.262 4.072 4.340 -0.010 0.000 0.210 100 L C 2.634 179.295 176.870 -0.347 0.000 1.076 100 L CA 1.661 56.270 54.840 -0.385 0.000 0.749 100 L CB -0.617 40.970 42.059 -0.788 0.000 0.893 100 L HN 0.267 nan 8.230 nan 0.000 0.432 101 K N -0.222 119.981 120.400 -0.329 0.000 2.057 101 K HA -0.182 4.132 4.320 -0.010 0.000 0.207 101 K C 1.749 178.348 176.600 -0.003 0.000 1.049 101 K CA 1.650 57.886 56.287 -0.083 0.000 0.931 101 K CB -0.172 32.310 32.500 -0.030 0.000 0.714 101 K HN 0.264 nan 8.250 nan 0.000 0.440 102 D N 0.874 121.268 120.400 -0.011 0.000 2.117 102 D HA -0.099 4.535 4.640 -0.010 0.000 0.198 102 D C 1.946 178.258 176.300 0.019 0.000 0.982 102 D CA 0.859 54.869 54.000 0.017 0.000 0.828 102 D CB -0.171 40.649 40.800 0.033 0.000 0.967 102 D HN 0.092 nan 8.370 nan 0.000 0.464 103 L N 0.352 121.590 121.223 0.025 0.000 2.012 103 L HA -0.154 4.180 4.340 -0.010 0.000 0.210 103 L C 2.635 179.514 176.870 0.015 0.000 1.073 103 L CA 1.145 56.005 54.840 0.034 0.000 0.748 103 L CB -0.311 41.788 42.059 0.067 0.000 0.891 103 L HN -0.027 nan 8.230 nan 0.000 0.431 104 R N -0.186 120.331 120.500 0.029 0.000 2.073 104 R HA -0.153 4.181 4.340 -0.010 0.000 0.234 104 R C 2.415 178.735 176.300 0.032 0.000 1.134 104 R CA 1.811 57.943 56.100 0.053 0.000 0.952 104 R CB -0.128 30.259 30.300 0.145 0.000 0.850 104 R HN 0.211 nan 8.270 nan 0.000 0.433 105 S N 0.670 116.389 115.700 0.033 0.000 2.400 105 S HA -0.094 4.370 4.470 -0.010 0.000 0.232 105 S C 1.074 175.671 174.600 -0.005 0.000 1.025 105 S CA 1.602 59.813 58.200 0.018 0.000 0.993 105 S CB -0.224 62.988 63.200 0.021 0.000 0.808 105 S HN 0.493 nan 8.310 nan 0.000 0.478 106 N N 0.609 119.298 118.700 -0.018 0.000 2.314 106 N HA 0.183 4.918 4.740 -0.010 0.000 0.200 106 N C -0.349 175.124 175.510 -0.063 0.000 1.135 106 N CA -0.034 52.987 53.050 -0.048 0.000 0.835 106 N CB 0.068 38.512 38.487 -0.072 0.000 0.989 106 N HN 0.219 nan 8.380 nan 0.000 0.478 107 K N 0.020 120.398 120.400 -0.038 0.000 3.071 107 K HA -0.198 4.116 4.320 -0.010 0.000 0.265 107 K C -0.791 175.777 176.600 -0.054 0.000 1.060 107 K CA 0.517 56.781 56.287 -0.037 0.000 0.767 107 K CB -1.825 30.653 32.500 -0.038 0.000 1.241 107 K HN 0.352 nan 8.250 nan 0.000 0.486 108 I N 1.799 122.337 120.570 -0.054 0.000 2.365 108 I HA 0.099 4.263 4.170 -0.010 0.000 0.291 108 I C 0.850 176.968 176.117 0.001 0.000 1.004 108 I CA -0.739 60.530 61.300 -0.051 0.000 1.311 108 I CB 0.859 38.823 38.000 -0.060 0.000 1.401 108 I HN -0.086 nan 8.210 nan 0.000 0.491 109 K N 6.704 127.111 120.400 0.013 0.000 2.355 109 K HA 0.432 4.746 4.320 -0.010 0.000 0.270 109 K C -0.490 176.136 176.600 0.044 0.000 1.003 109 K CA 0.003 56.307 56.287 0.027 0.000 0.957 109 K CB 0.952 33.476 32.500 0.039 0.000 0.939 109 K HN 0.494 nan 8.250 nan 0.000 0.482 110 I N 1.509 122.083 120.570 0.006 0.000 2.447 110 I HA 0.330 4.494 4.170 -0.010 0.000 0.287 110 I C -0.500 175.619 176.117 0.003 0.000 1.023 110 I CA -0.694 60.574 61.300 -0.054 0.000 1.083 110 I CB 1.963 39.748 38.000 -0.358 0.000 1.245 110 I HN 0.522 nan 8.210 nan 0.000 0.434 111 A N 6.094 129.029 122.820 0.193 0.000 2.435 111 A HA 0.821 5.135 4.320 -0.010 0.000 0.304 111 A C -1.491 176.394 177.584 0.501 0.000 1.064 111 A CA -0.553 51.676 52.037 0.320 0.000 0.727 111 A CB 1.789 20.910 19.000 0.201 0.000 1.284 111 A HN 0.591 nan 8.150 nan 0.000 0.415 112 L N 1.690 123.185 121.223 0.454 0.000 2.289 112 L HA 0.691 5.025 4.340 -0.010 0.000 0.285 112 L C 0.455 177.366 176.870 0.069 0.000 1.049 112 L CA 0.372 55.375 54.840 0.271 0.000 0.804 112 L CB 1.517 43.562 42.059 -0.025 0.000 1.195 112 L HN 0.877 nan 8.230 nan 0.000 0.428 113 A N 3.463 126.270 122.820 -0.023 0.000 3.214 113 A HA 0.509 4.824 4.320 -0.010 0.000 0.304 113 A C -0.148 177.258 177.584 -0.296 0.000 0.969 113 A CA -0.283 51.562 52.037 -0.320 0.000 0.986 113 A CB 0.116 18.623 19.000 -0.822 0.000 1.073 113 A HN 0.592 nan 8.150 nan 0.000 0.487 114 S N -0.008 115.613 115.700 -0.130 0.000 2.578 114 S HA 0.583 5.047 4.470 -0.010 0.000 0.283 114 S C 1.286 175.845 174.600 -0.068 0.000 1.195 114 S CA 0.191 58.350 58.200 -0.068 0.000 1.050 114 S CB 1.382 64.568 63.200 -0.023 0.000 1.012 114 S HN 1.136 nan 8.310 nan 0.000 0.511 115 A N 3.060 125.858 122.820 -0.038 0.000 2.119 115 A HA 0.184 4.498 4.320 -0.010 0.000 0.217 115 A C 1.280 178.860 177.584 -0.007 0.000 1.153 115 A CA 0.593 52.615 52.037 -0.024 0.000 0.692 115 A CB -0.539 18.453 19.000 -0.013 0.000 0.799 115 A HN 0.757 nan 8.150 nan 0.000 0.458 116 S N -0.113 115.592 115.700 0.008 0.000 2.481 116 S HA 0.202 4.666 4.470 -0.010 0.000 0.276 116 S C 0.861 175.480 174.600 0.032 0.000 1.247 116 S CA -0.407 57.815 58.200 0.036 0.000 1.053 116 S CB 0.389 63.641 63.200 0.085 0.000 0.925 116 S HN 0.454 nan 8.310 nan 0.000 0.491 117 K N 3.754 124.175 120.400 0.036 0.000 2.504 117 K HA 0.015 4.329 4.320 -0.010 0.000 0.195 117 K C 0.731 177.364 176.600 0.055 0.000 1.036 117 K CA 0.760 57.068 56.287 0.034 0.000 0.984 117 K CB -0.099 32.418 32.500 0.028 0.000 0.788 117 K HN 0.607 nan 8.250 nan 0.000 0.488 118 N N 0.030 118.788 118.700 0.097 0.000 2.322 118 N HA 0.003 4.738 4.740 -0.010 0.000 0.194 118 N C 1.431 177.016 175.510 0.125 0.000 1.126 118 N CA -0.074 53.065 53.050 0.148 0.000 0.845 118 N CB 0.623 39.274 38.487 0.273 0.000 0.976 118 N HN 0.178 nan 8.380 nan 0.000 0.475 119 G N 2.214 111.048 108.800 0.056 0.000 2.459 119 G HA2 -0.187 3.768 3.960 -0.010 0.000 0.217 119 G HA3 -0.187 3.768 3.960 -0.010 0.000 0.217 119 G C -0.716 174.150 174.900 -0.056 0.000 1.183 119 G CA 0.729 45.820 45.100 -0.016 0.000 0.776 119 G HN 0.263 nan 8.290 nan 0.000 0.552 120 P HA -0.118 nan 4.420 nan 0.000 0.215 120 P C 1.596 178.904 177.300 0.013 0.000 1.153 120 P CA 0.703 63.785 63.100 -0.031 0.000 0.853 120 P CB -0.138 31.568 31.700 0.009 0.000 0.788 121 F N -0.049 119.858 119.950 -0.071 0.000 2.134 121 F HA -0.126 4.393 4.527 -0.013 0.000 0.299 121 F C 1.975 177.722 175.800 -0.088 0.000 1.097 121 F CA 1.334 59.290 58.000 -0.074 0.000 1.264 121 F CB -0.978 37.980 39.000 -0.070 0.000 1.001 121 F HN -0.253 nan 8.300 nan 0.000 0.479 122 L N -0.360 120.779 121.223 -0.140 0.000 2.046 122 L HA -0.246 4.089 4.340 -0.010 0.000 0.208 122 L C 2.487 179.206 176.870 -0.252 0.000 1.077 122 L CA 1.134 55.833 54.840 -0.237 0.000 0.747 122 L CB -0.732 41.274 42.059 -0.089 0.000 0.896 122 L HN 0.191 nan 8.230 nan 0.000 0.432 123 L N -0.524 120.567 121.223 -0.220 0.000 2.083 123 L HA -0.236 4.098 4.340 -0.010 0.000 0.209 123 L C 2.594 179.359 176.870 -0.176 0.000 1.083 123 L CA 1.326 56.035 54.840 -0.218 0.000 0.752 123 L CB -0.493 41.378 42.059 -0.313 0.000 0.899 123 L HN 0.370 nan 8.230 nan 0.000 0.433 124 E N 0.101 120.174 120.200 -0.211 0.000 2.072 124 E HA -0.206 4.138 4.350 -0.010 0.000 0.191 124 E C 2.377 178.819 176.600 -0.264 0.000 0.985 124 E CA 0.734 57.014 56.400 -0.200 0.000 0.801 124 E CB 0.178 29.774 29.700 -0.174 0.000 0.750 124 E HN 0.274 nan 8.360 nan 0.000 0.452 125 R N -0.057 120.177 120.500 -0.444 0.000 2.105 125 R HA -0.104 4.230 4.340 -0.010 0.000 0.239 125 R C 2.060 178.236 176.300 -0.206 0.000 1.135 125 R CA 1.294 57.155 56.100 -0.398 0.000 0.967 125 R CB -0.380 29.603 30.300 -0.528 0.000 0.861 125 R HN 0.389 nan 8.270 nan 0.000 0.442 126 M N 0.227 119.730 119.600 -0.162 0.000 2.561 126 M HA 0.039 4.513 4.480 -0.010 0.000 0.238 126 M C -0.023 176.264 176.300 -0.022 0.000 1.131 126 M CA -0.068 55.188 55.300 -0.073 0.000 1.046 126 M CB -0.105 32.461 32.600 -0.057 0.000 1.532 126 M HN 0.019 nan 8.290 nan 0.000 0.497 127 N N 0.955 119.631 118.700 -0.039 0.000 2.740 127 N HA -0.177 4.557 4.740 -0.010 0.000 0.248 127 N C -0.206 175.353 175.510 0.081 0.000 1.062 127 N CA 0.571 53.622 53.050 0.002 0.000 0.704 127 N CB -1.233 37.261 38.487 0.013 0.000 0.968 127 N HN 0.466 nan 8.380 nan 0.000 0.547 128 L N -1.570 119.710 121.223 0.095 0.000 2.766 128 L HA 0.149 4.483 4.340 -0.010 0.000 0.242 128 L C 1.754 178.780 176.870 0.259 0.000 1.136 128 L CA 0.297 55.303 54.840 0.278 0.000 0.933 128 L CB 0.003 42.211 42.059 0.249 0.000 1.241 128 L HN 0.118 nan 8.230 nan 0.000 0.522 129 T N 0.564 115.163 114.554 0.076 0.000 2.685 129 T HA -0.207 4.138 4.350 -0.010 0.000 0.268 129 T C 1.904 176.650 174.700 0.078 0.000 1.034 129 T CA 1.907 64.038 62.100 0.052 0.000 1.149 129 T CB -0.360 68.501 68.868 -0.013 0.000 0.860 129 T HN 0.569 nan 8.240 nan 0.000 0.449 130 G N -0.490 108.277 108.800 -0.055 0.000 2.470 130 G HA2 -0.162 3.793 3.960 -0.010 0.000 0.220 130 G HA3 -0.162 3.793 3.960 -0.010 0.000 0.220 130 G C 1.097 175.892 174.900 -0.176 0.000 1.121 130 G CA 0.319 45.322 45.100 -0.162 0.000 0.766 130 G HN 0.513 nan 8.290 nan 0.000 0.553 131 Y N -0.515 119.823 120.300 0.065 0.000 2.395 131 Y HA 0.278 4.828 4.550 0.001 0.000 0.293 131 Y C 0.660 176.469 175.900 -0.152 0.000 1.123 131 Y CA -0.536 57.530 58.100 -0.058 0.000 1.227 131 Y CB -0.157 38.221 38.460 -0.137 0.000 1.012 131 Y HN 0.046 nan 8.280 nan 0.000 0.552 132 F N 1.270 121.263 119.950 0.073 0.000 2.421 132 F HA 0.114 4.633 4.527 -0.013 0.000 0.358 132 F C 1.196 177.016 175.800 0.034 0.000 1.115 132 F CA -0.557 57.468 58.000 0.042 0.000 1.160 132 F CB 0.659 39.667 39.000 0.013 0.000 1.123 132 F HN 0.052 nan 8.300 nan 0.000 0.508 133 D N 2.570 123.038 120.400 0.113 0.000 2.219 133 D HA 0.053 4.687 4.640 -0.010 0.000 0.205 133 D C 0.592 176.963 176.300 0.118 0.000 0.970 133 D CA 0.883 54.938 54.000 0.091 0.000 0.851 133 D CB 0.370 41.205 40.800 0.057 0.000 0.943 133 D HN 0.480 nan 8.370 nan 0.000 0.488 134 A N -0.166 122.757 122.820 0.173 0.000 2.608 134 A HA 0.610 4.924 4.320 -0.010 0.000 0.292 134 A C -1.611 176.081 177.584 0.179 0.000 1.066 134 A CA -0.630 51.495 52.037 0.146 0.000 0.676 134 A CB 1.137 20.202 19.000 0.108 0.000 1.277 134 A HN 0.008 nan 8.150 nan 0.000 0.413 135 I N 1.365 121.996 120.570 0.101 0.000 2.439 135 I HA 0.524 4.688 4.170 -0.010 0.000 0.285 135 I C 0.594 176.730 176.117 0.031 0.000 1.021 135 I CA -0.604 60.728 61.300 0.055 0.000 1.091 135 I CB 1.856 39.852 38.000 -0.008 0.000 1.242 135 I HN 0.843 nan 8.210 nan 0.000 0.439 136 A N 4.339 127.169 122.820 0.016 0.000 2.450 136 A HA 0.149 4.463 4.320 -0.010 0.000 0.255 136 A C -0.195 177.377 177.584 -0.020 0.000 1.096 136 A CA -0.074 51.959 52.037 -0.008 0.000 0.778 136 A CB 0.134 19.106 19.000 -0.047 0.000 1.031 136 A HN 0.691 nan 8.150 nan 0.000 0.494 137 D N 3.477 123.872 120.400 -0.008 0.000 2.339 137 D HA 0.312 4.946 4.640 -0.010 0.000 0.241 137 D C -1.608 174.685 176.300 -0.011 0.000 1.183 137 D CA -1.980 52.017 54.000 -0.006 0.000 0.859 137 D CB 1.190 41.993 40.800 0.006 0.000 1.067 137 D HN 0.133 nan 8.370 nan 0.000 0.484 138 P HA -0.163 nan 4.420 nan 0.000 0.217 138 P C 0.880 178.181 177.300 0.002 0.000 1.151 138 P CA 1.416 64.508 63.100 -0.013 0.000 0.849 138 P CB 0.189 31.884 31.700 -0.007 0.000 0.787 139 A N -0.433 122.392 122.820 0.008 0.000 2.121 139 A HA -0.141 4.173 4.320 -0.010 0.000 0.218 139 A C 1.574 179.166 177.584 0.014 0.000 1.154 139 A CA 1.192 53.238 52.037 0.015 0.000 0.679 139 A CB -0.774 18.236 19.000 0.017 0.000 0.795 139 A HN 0.264 nan 8.150 nan 0.000 0.458 140 E N -0.246 119.961 120.200 0.011 0.000 2.558 140 E HA 0.243 4.587 4.350 -0.010 0.000 0.205 140 E C -0.582 176.025 176.600 0.013 0.000 1.006 140 E CA -0.037 56.371 56.400 0.014 0.000 0.961 140 E CB 0.654 30.363 29.700 0.016 0.000 1.044 140 E HN 0.458 nan 8.360 nan 0.000 0.465 141 V N -2.246 117.673 119.914 0.008 0.000 2.789 141 V HA 0.969 5.084 4.120 -0.010 0.000 0.311 141 V C -0.703 175.397 176.094 0.010 0.000 1.073 141 V CA -0.936 61.369 62.300 0.008 0.000 0.921 141 V CB 1.626 33.447 31.823 -0.003 0.000 1.009 141 V HN 0.051 nan 8.190 nan 0.000 0.426 142 A N 2.697 125.525 122.820 0.013 0.000 2.602 142 A HA 0.871 5.186 4.320 -0.010 0.000 0.301 142 A C 0.041 177.633 177.584 0.014 0.000 0.972 142 A CA 0.018 52.063 52.037 0.014 0.000 0.704 142 A CB 0.042 19.051 19.000 0.015 0.000 1.264 142 A HN 2.899 nan 8.150 nan 0.000 0.410 143 A N 1.166 123.994 122.820 0.014 0.000 1.786 143 A HA 0.190 4.504 4.320 -0.010 0.000 0.237 143 A C 0.578 178.173 177.584 0.019 0.000 1.309 143 A CA 1.173 53.220 52.037 0.018 0.000 0.713 143 A CB -1.970 17.043 19.000 0.022 0.000 1.194 143 A HN 2.229 nan 8.150 nan 0.000 0.252 144 S N 1.406 117.117 115.700 0.018 0.000 2.624 144 S HA 0.354 4.818 4.470 -0.010 0.000 0.263 144 S C 0.816 175.436 174.600 0.033 0.000 1.287 144 S CA -0.374 57.837 58.200 0.020 0.000 0.990 144 S CB 0.486 63.696 63.200 0.017 0.000 0.950 144 S HN 0.722 nan 8.310 nan 0.000 0.561 145 K N 2.625 123.052 120.400 0.045 0.000 2.485 145 K HA 0.049 4.364 4.320 -0.010 0.000 0.277 145 K C -1.677 174.951 176.600 0.046 0.000 0.990 145 K CA -0.852 55.479 56.287 0.073 0.000 0.994 145 K CB 0.139 32.703 32.500 0.106 0.000 0.906 145 K HN 0.361 nan 8.250 nan 0.000 0.488 146 P HA -0.001 nan 4.420 nan 0.000 0.253 146 P C -0.411 176.924 177.300 0.057 0.000 1.260 146 P CA 0.142 63.273 63.100 0.052 0.000 0.800 146 P CB 0.277 31.993 31.700 0.027 0.000 1.162 147 A N 2.784 125.636 122.820 0.053 0.000 2.540 147 A HA 0.198 4.513 4.320 -0.010 0.000 0.239 147 A C -1.031 176.606 177.584 0.088 0.000 1.061 147 A CA -0.812 51.257 52.037 0.053 0.000 0.758 147 A CB -0.369 18.655 19.000 0.040 0.000 0.991 147 A HN 0.080 nan 8.150 nan 0.000 0.502 148 P HA -0.042 nan 4.420 nan 0.000 0.241 148 P C 0.101 177.477 177.300 0.127 0.000 1.191 148 P CA 0.700 63.875 63.100 0.125 0.000 0.771 148 P CB 0.120 31.861 31.700 0.069 0.000 0.929 149 D N 0.517 120.960 120.400 0.073 0.000 2.133 149 D HA -0.197 4.437 4.640 -0.010 0.000 0.192 149 D C 1.786 178.093 176.300 0.012 0.000 1.001 149 D CA 1.006 55.029 54.000 0.037 0.000 0.844 149 D CB -0.967 39.849 40.800 0.027 0.000 0.944 149 D HN 0.146 nan 8.370 nan 0.000 0.447 150 I N -0.582 119.979 120.570 -0.015 0.000 2.315 150 I HA -0.178 3.987 4.170 -0.010 0.000 0.248 150 I C 1.589 177.582 176.117 -0.206 0.000 1.117 150 I CA 1.074 62.296 61.300 -0.131 0.000 1.404 150 I CB -0.129 37.739 38.000 -0.219 0.000 1.071 150 I HN -0.101 nan 8.210 nan 0.000 0.419 151 F N 0.110 120.050 119.950 -0.016 0.000 2.206 151 F HA -0.057 4.465 4.527 -0.009 0.000 0.298 151 F C 2.287 178.041 175.800 -0.078 0.000 1.090 151 F CA 1.299 59.283 58.000 -0.027 0.000 1.323 151 F CB -0.577 38.409 39.000 -0.024 0.000 1.028 151 F HN -0.021 nan 8.300 nan 0.000 0.492 152 I N -0.191 120.405 120.570 0.043 0.000 2.179 152 I HA -0.317 3.847 4.170 -0.010 0.000 0.242 152 I C 2.647 178.595 176.117 -0.282 0.000 1.088 152 I CA 1.254 62.444 61.300 -0.183 0.000 1.357 152 I CB -0.803 37.104 38.000 -0.154 0.000 1.051 152 I HN 0.095 nan 8.210 nan 0.000 0.409 153 A N 0.789 123.547 122.820 -0.102 0.000 1.902 153 A HA -0.172 4.142 4.320 -0.010 0.000 0.217 153 A C 2.553 180.138 177.584 0.002 0.000 1.181 153 A CA 1.925 53.946 52.037 -0.026 0.000 0.623 153 A CB -0.857 18.141 19.000 -0.004 0.000 0.818 153 A HN 0.437 nan 8.150 nan 0.000 0.443 154 A N -0.151 122.660 122.820 -0.015 0.000 1.902 154 A HA 0.155 4.470 4.320 -0.010 0.000 0.217 154 A C 2.525 180.151 177.584 0.069 0.000 1.181 154 A CA 2.174 54.230 52.037 0.031 0.000 0.623 154 A CB -1.063 17.945 19.000 0.014 0.000 0.818 154 A HN 1.051 nan 8.150 nan 0.000 0.443 155 A N -0.625 122.221 122.820 0.044 0.000 1.858 155 A HA -0.206 4.108 4.320 -0.010 0.000 0.216 155 A C 1.941 179.611 177.584 0.143 0.000 1.190 155 A CA 1.709 53.787 52.037 0.068 0.000 0.617 155 A CB -1.126 17.886 19.000 0.020 0.000 0.827 155 A HN 0.760 nan 8.150 nan 0.000 0.443 156 H N -0.841 118.269 119.070 0.066 0.000 2.421 156 H HA 0.018 4.567 4.556 -0.010 0.000 0.298 156 H C 2.379 177.735 175.328 0.047 0.000 1.087 156 H CA 0.480 56.559 56.048 0.052 0.000 1.330 156 H CB 0.018 29.808 29.762 0.046 0.000 1.388 156 H HN 0.572 nan 8.280 nan 0.000 0.526 157 A N 0.977 123.898 122.820 0.169 0.000 2.070 157 A HA -0.106 4.209 4.320 -0.010 0.000 0.220 157 A C 2.123 179.765 177.584 0.098 0.000 1.159 157 A CA 1.617 53.722 52.037 0.113 0.000 0.656 157 A CB -0.385 18.671 19.000 0.092 0.000 0.800 157 A HN 0.341 nan 8.150 nan 0.000 0.453 158 V N -4.836 115.140 119.914 0.105 0.000 3.214 158 V HA 0.596 4.711 4.120 -0.010 0.000 0.330 158 V C 1.045 177.185 176.094 0.077 0.000 1.403 158 V CA 0.400 62.750 62.300 0.084 0.000 1.143 158 V CB -0.741 31.132 31.823 0.083 0.000 1.098 158 V HN 1.403 nan 8.190 nan 0.000 0.463 159 G N -0.210 108.645 108.800 0.092 0.000 2.147 159 G HA2 -0.181 3.773 3.960 -0.010 0.000 0.244 159 G HA3 -0.181 3.773 3.960 -0.010 0.000 0.244 159 G C -0.069 174.880 174.900 0.082 0.000 1.005 159 G CA 0.388 45.531 45.100 0.071 0.000 0.713 159 G HN 1.345 nan 8.290 nan 0.000 0.515 160 V N -0.254 119.734 119.914 0.124 0.000 2.864 160 V HA 0.903 5.017 4.120 -0.010 0.000 0.314 160 V C 0.520 176.731 176.094 0.195 0.000 1.073 160 V CA -0.026 62.348 62.300 0.123 0.000 0.956 160 V CB 1.879 33.757 31.823 0.093 0.000 1.023 160 V HN 1.538 nan 8.190 nan 0.000 0.435 161 A N 6.092 129.012 122.820 0.168 0.000 2.340 161 A HA 0.632 4.947 4.320 -0.010 0.000 0.268 161 A C -1.768 175.899 177.584 0.139 0.000 1.100 161 A CA -1.204 50.948 52.037 0.191 0.000 0.803 161 A CB 0.386 19.479 19.000 0.154 0.000 1.043 161 A HN 0.763 nan 8.150 nan 0.000 0.488 162 P HA -0.213 nan 4.420 nan 0.000 0.216 162 P C 1.703 179.071 177.300 0.114 0.000 1.150 162 P CA 2.169 65.314 63.100 0.075 0.000 0.843 162 P CB 0.007 31.726 31.700 0.031 0.000 0.787 163 S N -0.463 115.311 115.700 0.124 0.000 2.440 163 S HA -0.185 4.280 4.470 -0.010 0.000 0.238 163 S C 1.426 176.204 174.600 0.298 0.000 1.010 163 S CA 1.141 59.435 58.200 0.156 0.000 0.972 163 S CB -1.097 62.173 63.200 0.116 0.000 0.774 163 S HN 0.321 nan 8.310 nan 0.000 0.501 164 E N 0.893 121.246 120.200 0.255 0.000 2.444 164 E HA 0.271 4.615 4.350 -0.010 0.000 0.191 164 E C -0.425 176.252 176.600 0.129 0.000 1.041 164 E CA -0.224 56.328 56.400 0.254 0.000 0.883 164 E CB 0.511 30.293 29.700 0.136 0.000 1.024 164 E HN 0.386 nan 8.360 nan 0.000 0.470 165 S N 0.513 116.324 115.700 0.184 0.000 2.568 165 S HA 0.503 4.967 4.470 -0.010 0.000 0.293 165 S C -0.266 174.370 174.600 0.060 0.000 1.089 165 S CA -0.686 57.548 58.200 0.056 0.000 0.945 165 S CB 1.762 65.000 63.200 0.063 0.000 1.077 165 S HN 0.064 nan 8.310 nan 0.000 0.485 166 I N 1.589 122.061 120.570 -0.163 0.000 2.392 166 I HA 0.552 4.716 4.170 -0.010 0.000 0.295 166 I C 0.613 176.593 176.117 -0.229 0.000 0.985 166 I CA -0.448 60.715 61.300 -0.228 0.000 1.221 166 I CB 1.614 39.288 38.000 -0.544 0.000 1.366 166 I HN 0.726 nan 8.210 nan 0.000 0.467 167 G N 6.632 115.299 108.800 -0.222 0.000 2.415 167 G HA2 0.699 4.654 3.960 -0.010 0.000 0.327 167 G HA3 0.699 4.654 3.960 -0.010 0.000 0.327 167 G C -0.993 173.759 174.900 -0.247 0.000 1.182 167 G CA -0.518 44.444 45.100 -0.231 0.000 0.924 167 G HN 0.417 nan 8.290 nan 0.000 0.470 168 L N 2.007 123.089 121.223 -0.235 0.000 2.313 168 L HA 0.643 4.977 4.340 -0.010 0.000 0.283 168 L C -0.331 176.562 176.870 0.038 0.000 1.013 168 L CA -0.736 53.978 54.840 -0.209 0.000 0.816 168 L CB 1.829 43.538 42.059 -0.583 0.000 1.236 168 L HN 0.339 nan 8.230 nan 0.000 0.419 169 E N 1.953 122.222 120.200 0.115 0.000 2.390 169 E HA 0.168 4.512 4.350 -0.010 0.000 0.277 169 E C -0.997 175.699 176.600 0.159 0.000 0.939 169 E CA -0.295 56.197 56.400 0.153 0.000 0.769 169 E CB 2.802 32.565 29.700 0.104 0.000 1.251 169 E HN 0.710 nan 8.360 nan 0.000 0.450 170 D N -0.772 119.716 120.400 0.147 0.000 2.469 170 D HA 0.025 4.660 4.640 -0.010 0.000 0.213 170 D C 0.085 176.435 176.300 0.083 0.000 1.135 170 D CA -0.074 53.999 54.000 0.123 0.000 0.834 170 D CB 0.403 41.289 40.800 0.144 0.000 1.009 170 D HN 0.172 nan 8.370 nan 0.000 0.507 171 S N -0.851 114.894 115.700 0.076 0.000 2.568 171 S HA 0.275 4.739 4.470 -0.010 0.000 0.293 171 S C 0.952 175.573 174.600 0.036 0.000 1.089 171 S CA -0.656 57.574 58.200 0.051 0.000 0.945 171 S CB 2.874 66.107 63.200 0.055 0.000 1.077 171 S HN -0.175 nan 8.310 nan 0.000 0.485 172 Q N 1.307 121.118 119.800 0.019 0.000 2.030 172 Q HA -0.146 4.189 4.340 -0.010 0.000 0.204 172 Q C 2.448 178.455 176.000 0.012 0.000 0.986 172 Q CA 2.131 57.938 55.803 0.008 0.000 0.843 172 Q CB -0.931 27.806 28.738 -0.001 0.000 0.904 172 Q HN 0.961 nan 8.270 nan 0.000 0.420 173 A N 0.743 123.577 122.820 0.022 0.000 1.902 173 A HA -0.087 4.227 4.320 -0.010 0.000 0.217 173 A C 2.345 179.966 177.584 0.062 0.000 1.181 173 A CA 1.801 53.858 52.037 0.033 0.000 0.623 173 A CB -1.033 17.986 19.000 0.033 0.000 0.818 173 A HN 0.474 nan 8.150 nan 0.000 0.443 174 G N -0.022 108.831 108.800 0.088 0.000 2.418 174 G HA2 -0.140 3.814 3.960 -0.010 0.000 0.217 174 G HA3 -0.140 3.814 3.960 -0.010 0.000 0.217 174 G C 1.416 176.322 174.900 0.010 0.000 1.158 174 G CA 1.048 46.240 45.100 0.154 0.000 0.771 174 G HN 0.351 nan 8.290 nan 0.000 0.545 175 I N 0.811 121.369 120.570 -0.020 0.000 2.208 175 I HA -0.173 3.991 4.170 -0.010 0.000 0.245 175 I C 2.723 178.780 176.117 -0.098 0.000 1.097 175 I CA 1.448 62.700 61.300 -0.080 0.000 1.363 175 I CB -0.967 37.010 38.000 -0.039 0.000 1.051 175 I HN 0.238 nan 8.210 nan 0.000 0.413 176 Q N 1.176 120.947 119.800 -0.048 0.000 2.124 176 Q HA -0.090 4.244 4.340 -0.010 0.000 0.202 176 Q C 2.231 178.204 176.000 -0.046 0.000 0.977 176 Q CA 2.139 57.918 55.803 -0.041 0.000 0.850 176 Q CB -0.317 28.412 28.738 -0.014 0.000 0.901 176 Q HN 0.455 nan 8.270 nan 0.000 0.429 177 A N 0.132 122.941 122.820 -0.019 0.000 1.902 177 A HA -0.162 4.152 4.320 -0.010 0.000 0.217 177 A C 2.121 179.626 177.584 -0.132 0.000 1.181 177 A CA 1.566 53.622 52.037 0.033 0.000 0.623 177 A CB -0.764 18.386 19.000 0.250 0.000 0.818 177 A HN 0.470 nan 8.150 nan 0.000 0.443 178 I N -0.486 119.817 120.570 -0.446 0.000 2.142 178 I HA -0.299 3.866 4.170 -0.010 0.000 0.240 178 I C 2.507 178.467 176.117 -0.261 0.000 1.078 178 I CA 1.743 62.679 61.300 -0.605 0.000 1.343 178 I CB -0.333 37.246 38.000 -0.700 0.000 1.046 178 I HN 0.281 nan 8.210 nan 0.000 0.405 179 K N 0.525 120.817 120.400 -0.180 0.000 2.044 179 K HA -0.229 4.085 4.320 -0.010 0.000 0.210 179 K C 1.618 178.175 176.600 -0.071 0.000 1.049 179 K CA 1.865 58.087 56.287 -0.107 0.000 0.927 179 K CB -0.268 32.183 32.500 -0.081 0.000 0.713 179 K HN 0.284 nan 8.250 nan 0.000 0.443 180 D N -0.118 120.249 120.400 -0.054 0.000 2.348 180 D HA -0.070 4.564 4.640 -0.010 0.000 0.216 180 D C 1.863 178.157 176.300 -0.009 0.000 0.970 180 D CA 0.903 54.889 54.000 -0.022 0.000 0.889 180 D CB 0.061 40.857 40.800 -0.006 0.000 0.912 180 D HN 0.210 nan 8.370 nan 0.000 0.524 181 S N -0.947 114.743 115.700 -0.018 0.000 2.461 181 S HA 0.136 4.601 4.470 -0.010 0.000 0.228 181 S C 1.840 176.439 174.600 -0.002 0.000 1.005 181 S CA 1.086 59.288 58.200 0.003 0.000 0.942 181 S CB 0.349 63.565 63.200 0.027 0.000 0.776 181 S HN 0.269 nan 8.310 nan 0.000 0.514 182 G N 0.646 109.434 108.800 -0.020 0.000 2.195 182 G HA2 -0.046 3.908 3.960 -0.010 0.000 0.224 182 G HA3 -0.046 3.908 3.960 -0.010 0.000 0.224 182 G C 0.302 175.200 174.900 -0.003 0.000 0.990 182 G CA -0.007 45.088 45.100 -0.008 0.000 0.639 182 G HN 1.206 nan 8.290 nan 0.000 0.514 183 A N -0.233 122.576 122.820 -0.019 0.000 2.296 183 A HA 0.753 5.067 4.320 -0.010 0.000 0.264 183 A C 0.189 177.745 177.584 -0.047 0.000 1.097 183 A CA 0.215 52.250 52.037 -0.003 0.000 0.811 183 A CB 0.731 19.707 19.000 -0.039 0.000 1.072 183 A HN 1.403 nan 8.150 nan 0.000 0.495 184 L N 1.945 123.168 121.223 0.000 0.000 2.257 184 L HA 0.508 4.842 4.340 -0.010 0.000 0.290 184 L C -2.320 174.490 176.870 -0.100 0.000 1.044 184 L CA -1.891 52.920 54.840 -0.048 0.000 0.810 184 L CB 1.118 43.180 42.059 0.006 0.000 1.193 184 L HN 0.337 nan 8.230 nan 0.000 0.425 185 P HA 0.383 nan 4.420 nan 0.000 0.284 185 P C -1.079 176.180 177.300 -0.069 0.000 1.253 185 P CA -0.068 62.952 63.100 -0.132 0.000 0.800 185 P CB 0.990 32.608 31.700 -0.135 0.000 0.961 186 I N 1.887 122.436 120.570 -0.035 0.000 2.439 186 I HA 0.422 4.586 4.170 -0.010 0.000 0.283 186 I C 0.752 176.978 176.117 0.181 0.000 1.023 186 I CA -0.622 60.733 61.300 0.091 0.000 1.100 186 I CB 1.948 40.049 38.000 0.169 0.000 1.238 186 I HN 0.323 nan 8.210 nan 0.000 0.445 187 G N 4.489 113.370 108.800 0.136 0.000 2.448 187 G HA2 0.506 4.460 3.960 -0.010 0.000 0.285 187 G HA3 0.506 4.460 3.960 -0.010 0.000 0.285 187 G C -1.023 173.945 174.900 0.112 0.000 1.176 187 G CA -0.409 44.766 45.100 0.125 0.000 0.852 187 G HN 0.369 nan 8.290 nan 0.000 0.530 188 V N 1.665 121.641 119.914 0.103 0.000 2.487 188 V HA 0.884 4.999 4.120 -0.010 0.000 0.298 188 V C 0.522 176.616 176.094 0.001 0.000 1.028 188 V CA 1.202 63.488 62.300 -0.023 0.000 0.860 188 V CB 0.854 32.658 31.823 -0.032 0.000 0.991 188 V HN 2.032 nan 8.190 nan 0.000 0.427 189 G N 6.670 115.439 108.800 -0.052 0.000 2.265 189 G HA2 -0.007 3.947 3.960 -0.010 0.000 0.246 189 G HA3 -0.007 3.947 3.960 -0.010 0.000 0.246 189 G C -0.867 174.005 174.900 -0.047 0.000 1.299 189 G CA -0.681 44.399 45.100 -0.033 0.000 1.117 189 G HN 0.845 nan 8.290 nan 0.000 0.485 190 R N 0.998 121.480 120.500 -0.030 0.000 2.410 190 R HA 0.430 4.764 4.340 -0.010 0.000 0.288 190 R C -1.655 174.631 176.300 -0.023 0.000 1.051 190 R CA -1.317 54.764 56.100 -0.032 0.000 1.021 190 R CB 1.464 31.749 30.300 -0.026 0.000 1.032 190 R HN 0.215 nan 8.270 nan 0.000 0.481 191 P HA -0.194 nan 4.420 nan 0.000 0.217 191 P C 0.165 177.456 177.300 -0.014 0.000 1.148 191 P CA 1.315 64.404 63.100 -0.019 0.000 0.828 191 P CB 0.300 31.988 31.700 -0.020 0.000 0.783 192 E N -0.764 119.427 120.200 -0.015 0.000 2.265 192 E HA -0.135 4.209 4.350 -0.010 0.000 0.196 192 E C 1.095 177.689 176.600 -0.011 0.000 0.996 192 E CA 0.979 57.371 56.400 -0.013 0.000 0.832 192 E CB -0.725 28.967 29.700 -0.014 0.000 0.756 192 E HN 0.338 nan 8.360 nan 0.000 0.491 193 D N -0.843 119.552 120.400 -0.009 0.000 2.349 193 D HA 0.153 4.787 4.640 -0.010 0.000 0.214 193 D C 1.120 177.422 176.300 0.003 0.000 1.063 193 D CA 0.277 54.275 54.000 -0.003 0.000 0.847 193 D CB 0.604 41.404 40.800 0.000 0.000 0.933 193 D HN 0.200 nan 8.370 nan 0.000 0.513 194 L N -1.247 119.976 121.223 -0.000 0.000 2.691 194 L HA 0.432 4.766 4.340 -0.010 0.000 0.185 194 L C 1.181 178.047 176.870 -0.005 0.000 1.081 194 L CA 0.218 55.060 54.840 0.003 0.000 0.865 194 L CB 0.529 42.591 42.059 0.005 0.000 1.370 194 L HN 0.090 nan 8.230 nan 0.000 0.488 195 G N -0.650 108.144 108.800 -0.010 0.000 2.340 195 G HA2 0.054 4.008 3.960 -0.010 0.000 0.282 195 G HA3 0.054 4.008 3.960 -0.010 0.000 0.282 195 G C -2.219 172.671 174.900 -0.016 0.000 1.312 195 G CA -0.748 44.343 45.100 -0.015 0.000 0.942 195 G HN -0.035 nan 8.290 nan 0.000 0.495 196 D N 0.292 120.680 120.400 -0.020 0.000 2.374 196 D HA 0.529 5.164 4.640 -0.010 0.000 0.239 196 D C -0.391 175.894 176.300 -0.025 0.000 0.991 196 D CA 0.126 54.113 54.000 -0.020 0.000 0.960 196 D CB 1.510 42.298 40.800 -0.019 0.000 1.284 196 D HN 0.557 nan 8.370 nan 0.000 0.512 197 D N -0.007 120.378 120.400 -0.025 0.000 2.945 197 D HA -0.160 4.474 4.640 -0.010 0.000 0.225 197 D C 0.158 176.436 176.300 -0.037 0.000 1.158 197 D CA 0.745 54.726 54.000 -0.032 0.000 0.805 197 D CB -1.446 39.332 40.800 -0.036 0.000 1.098 197 D HN 0.472 nan 8.370 nan 0.000 0.426 198 I N -4.341 116.212 120.570 -0.028 0.000 2.969 198 I HA 0.575 4.739 4.170 -0.010 0.000 0.307 198 I C 0.143 176.256 176.117 -0.006 0.000 1.149 198 I CA -1.299 59.985 61.300 -0.027 0.000 1.008 198 I CB 2.102 40.086 38.000 -0.027 0.000 1.232 198 I HN -0.293 nan 8.210 nan 0.000 0.435 199 V N 4.760 124.677 119.914 0.005 0.000 2.614 199 V HA 0.335 4.449 4.120 -0.010 0.000 0.291 199 V C 0.177 176.318 176.094 0.079 0.000 1.049 199 V CA 0.200 62.532 62.300 0.052 0.000 1.038 199 V CB 0.917 32.774 31.823 0.056 0.000 0.980 199 V HN 0.469 nan 8.190 nan 0.000 0.481 200 I N 4.998 125.613 120.570 0.074 0.000 2.533 200 I HA 0.522 4.686 4.170 -0.010 0.000 0.290 200 I C -0.486 175.609 176.117 -0.037 0.000 1.056 200 I CA -0.854 60.462 61.300 0.025 0.000 1.057 200 I CB 2.240 40.233 38.000 -0.012 0.000 1.240 200 I HN 0.503 nan 8.210 nan 0.000 0.423 201 V N 3.841 123.677 119.914 -0.130 0.000 2.667 201 V HA 0.579 4.693 4.120 -0.010 0.000 0.308 201 V C -2.220 173.646 176.094 -0.380 0.000 1.048 201 V CA -1.530 60.549 62.300 -0.368 0.000 0.928 201 V CB 1.472 33.017 31.823 -0.463 0.000 1.004 201 V HN 0.557 nan 8.190 nan 0.000 0.444 202 P HA 0.078 nan 4.420 nan 0.000 0.222 202 P C -0.228 176.943 177.300 -0.215 0.000 1.153 202 P CA 1.153 64.074 63.100 -0.297 0.000 0.798 202 P CB -0.005 31.525 31.700 -0.283 0.000 0.796 203 D N -3.665 116.596 120.400 -0.231 0.000 2.639 203 D HA 0.115 4.749 4.640 -0.010 0.000 0.271 203 D C 0.616 176.829 176.300 -0.145 0.000 1.254 203 D CA -0.551 53.373 54.000 -0.128 0.000 0.810 203 D CB -0.203 40.556 40.800 -0.069 0.000 1.351 203 D HN -0.258 nan 8.370 nan 0.000 0.427 204 T N -2.611 111.890 114.554 -0.088 0.000 3.072 204 T HA -0.092 4.252 4.350 -0.010 0.000 0.266 204 T C 1.684 176.415 174.700 0.052 0.000 1.127 204 T CA 1.097 63.178 62.100 -0.031 0.000 1.107 204 T CB -0.665 68.374 68.868 0.285 0.000 0.910 204 T HN 0.493 nan 8.240 nan 0.000 0.513 205 S N 1.217 116.930 115.700 0.022 0.000 2.442 205 S HA -0.184 4.281 4.470 -0.010 0.000 0.236 205 S C 1.606 176.146 174.600 -0.099 0.000 1.007 205 S CA 0.897 59.082 58.200 -0.025 0.000 0.965 205 S CB -0.792 62.356 63.200 -0.087 0.000 0.773 205 S HN 0.722 nan 8.310 nan 0.000 0.504 206 H N -0.752 118.218 119.070 -0.166 0.000 2.548 206 H HA 0.254 4.804 4.556 -0.010 0.000 0.268 206 H C -0.323 174.950 175.328 -0.092 0.000 0.975 206 H CA 0.450 56.349 56.048 -0.249 0.000 1.195 206 H CB -0.193 29.315 29.762 -0.425 0.000 1.397 206 H HN 0.388 nan 8.280 nan 0.000 0.572 207 Y N 2.268 122.645 120.300 0.128 0.000 2.573 207 Y HA 0.143 4.687 4.550 -0.009 0.000 0.346 207 Y C 0.813 176.805 175.900 0.153 0.000 1.198 207 Y CA -0.839 57.365 58.100 0.175 0.000 1.627 207 Y CB -0.832 37.727 38.460 0.164 0.000 1.457 207 Y HN 0.056 nan 8.280 nan 0.000 0.483 208 T N -1.275 113.482 114.554 0.338 0.000 2.932 208 T HA 0.319 4.664 4.350 -0.010 0.000 0.289 208 T C 0.848 175.698 174.700 0.251 0.000 1.039 208 T CA -0.949 61.292 62.100 0.236 0.000 1.024 208 T CB 1.661 70.632 68.868 0.172 0.000 1.090 208 T HN 0.325 nan 8.240 nan 0.000 0.496 209 L N 0.976 122.311 121.223 0.187 0.000 2.042 209 L HA 0.027 4.361 4.340 -0.010 0.000 0.210 209 L C 2.595 179.584 176.870 0.200 0.000 1.076 209 L CA 2.173 57.126 54.840 0.189 0.000 0.749 209 L CB -1.060 41.075 42.059 0.127 0.000 0.893 209 L HN 1.008 nan 8.230 nan 0.000 0.432 210 E N -1.318 118.987 120.200 0.175 0.000 2.070 210 E HA -0.322 4.023 4.350 -0.010 0.000 0.197 210 E C 2.172 178.909 176.600 0.228 0.000 1.004 210 E CA 1.773 58.275 56.400 0.171 0.000 0.805 210 E CB -0.397 29.390 29.700 0.146 0.000 0.744 210 E HN 0.509 nan 8.360 nan 0.000 0.451 211 F N 0.655 120.677 119.950 0.121 0.000 2.146 211 F HA -0.126 4.395 4.527 -0.010 0.000 0.298 211 F C 1.879 177.767 175.800 0.146 0.000 1.096 211 F CA 0.902 58.980 58.000 0.128 0.000 1.275 211 F CB -0.277 38.806 39.000 0.138 0.000 1.008 211 F HN 0.049 nan 8.300 nan 0.000 0.480 212 L N 0.714 122.014 121.223 0.128 0.000 2.042 212 L HA -0.236 4.098 4.340 -0.010 0.000 0.210 212 L C 2.366 179.325 176.870 0.148 0.000 1.076 212 L CA 1.793 56.633 54.840 -0.000 0.000 0.749 212 L CB -0.986 41.062 42.059 -0.018 0.000 0.893 212 L HN 0.058 nan 8.230 nan 0.000 0.432 213 K N -0.643 119.927 120.400 0.284 0.000 2.057 213 K HA -0.184 4.130 4.320 -0.010 0.000 0.207 213 K C 2.031 178.751 176.600 0.199 0.000 1.049 213 K CA 1.550 58.023 56.287 0.309 0.000 0.931 213 K CB -0.146 32.456 32.500 0.169 0.000 0.714 213 K HN 0.408 nan 8.250 nan 0.000 0.440 214 E N 0.368 120.611 120.200 0.071 0.000 2.051 214 E HA -0.162 4.183 4.350 -0.010 0.000 0.192 214 E C 2.058 178.618 176.600 -0.066 0.000 0.991 214 E CA 1.208 57.611 56.400 0.006 0.000 0.799 214 E CB -0.020 29.677 29.700 -0.005 0.000 0.748 214 E HN 0.013 nan 8.360 nan 0.000 0.449 215 V N 1.228 121.005 119.914 -0.228 0.000 2.343 215 V HA -0.251 3.864 4.120 -0.010 0.000 0.247 215 V C 1.951 178.017 176.094 -0.047 0.000 1.051 215 V CA 1.584 63.742 62.300 -0.237 0.000 1.036 215 V CB -0.641 30.930 31.823 -0.420 0.000 0.654 215 V HN 0.537 nan 8.190 nan 0.000 0.451 216 W N 0.441 121.678 121.300 -0.104 0.000 2.317 216 W HA -0.221 4.435 4.660 -0.008 0.000 0.318 216 W C 2.176 178.694 176.519 -0.002 0.000 1.227 216 W CA 1.919 59.259 57.345 -0.009 0.000 1.269 216 W CB -0.334 29.240 29.460 0.190 0.000 1.155 216 W HN 0.237 nan 8.180 nan 0.000 0.484 217 L N 0.499 121.806 121.223 0.140 0.000 2.083 217 L HA -0.268 4.066 4.340 -0.010 0.000 0.209 217 L C 2.676 179.502 176.870 -0.074 0.000 1.083 217 L CA 1.467 56.324 54.840 0.029 0.000 0.752 217 L CB -0.962 41.150 42.059 0.087 0.000 0.899 217 L HN 0.057 nan 8.230 nan 0.000 0.433 218 Q N -0.198 119.558 119.800 -0.075 0.000 2.226 218 Q HA -0.146 4.188 4.340 -0.010 0.000 0.204 218 Q C 1.229 177.146 176.000 -0.138 0.000 0.975 218 Q CA 0.950 56.699 55.803 -0.090 0.000 0.866 218 Q CB 0.152 28.842 28.738 -0.080 0.000 0.915 218 Q HN 0.261 nan 8.270 nan 0.000 0.440 219 K N 0.135 120.403 120.400 -0.221 0.000 2.440 219 K HA 0.152 4.466 4.320 -0.010 0.000 0.206 219 K C -0.212 176.173 176.600 -0.358 0.000 1.025 219 K CA 0.144 56.266 56.287 -0.275 0.000 1.135 219 K CB 0.789 33.104 32.500 -0.309 0.000 0.856 219 K HN 0.097 nan 8.250 nan 0.000 0.502 220 Q N 0.920 120.525 119.800 -0.325 0.000 2.245 220 Q HA 0.331 4.665 4.340 -0.010 0.000 0.256 220 Q C 0.171 176.079 176.000 -0.153 0.000 0.942 220 Q CA -0.303 55.334 55.803 -0.276 0.000 0.896 220 Q CB 1.931 30.523 28.738 -0.243 0.000 1.272 220 Q HN -0.149 nan 8.270 nan 0.000 0.442 221 K N 0.000 120.328 120.400 -0.120 0.000 2.780 221 K HA 0.000 4.314 4.320 -0.010 0.000 0.191 221 K CA 0.000 56.241 56.287 -0.076 0.000 0.838 221 K CB 0.000 32.458 32.500 -0.071 0.000 1.064 221 K HN 0.000 nan 8.250 nan 0.000 0.543