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 3czr_1_A DATA FIRST_RESID 20 DATA SEQUENCE QQPLNEEFRP EMLQGKKVIV TGASKGIGRE MAYHLAKMGA HVVVTARSKE DATA SEQUENCE TLQKVVSHCL ELGAASAHYI AGTMEDMTFA EQFVAQAGKL MGGLDMLILN DATA SEQUENCE HITNTSLNLF HDDIHHVRKS MEVNFLSYVV LTVAALPMLK QSNGSIVVVS DATA SEQUENCE SLAGKVAYPM VAAYSASKFA LDGFFSSIRK EYSVSRVNVS ITLCVLGLID DATA SEQUENCE TETAMKAVSG XVHMQAAPKE ECALEIIKGG ALRQEEVYYD SSLWTTLLIR DATA SEQUENCE NPSRKILEFL YSTSYN 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 20 Q HA 0.000 nan 4.340 nan 0.000 0.214 20 Q C 0.000 176.036 176.000 0.060 0.000 1.003 20 Q CA 0.000 55.843 55.803 0.067 0.000 1.022 20 Q CB 0.000 28.778 28.738 0.067 0.000 1.108 21 Q N 5.079 124.912 119.800 0.056 0.000 2.314 21 Q HA 0.428 4.767 4.340 -0.001 0.000 0.257 21 Q C -2.311 173.718 176.000 0.048 0.000 0.975 21 Q CA -1.497 54.336 55.803 0.050 0.000 0.933 21 Q CB 1.038 29.803 28.738 0.045 0.000 1.195 21 Q HN 0.410 nan 8.270 nan 0.000 0.426 22 P HA 0.164 nan 4.420 nan 0.000 0.276 22 P C -0.731 176.595 177.300 0.044 0.000 1.252 22 P CA -0.385 62.742 63.100 0.045 0.000 0.802 22 P CB 0.808 32.534 31.700 0.043 0.000 1.035 23 L N 1.673 122.925 121.223 0.047 0.000 2.367 23 L HA 0.217 4.556 4.340 -0.001 0.000 0.275 23 L C 1.369 178.266 176.870 0.044 0.000 1.129 23 L CA -0.228 54.639 54.840 0.044 0.000 0.839 23 L CB -0.441 41.648 42.059 0.049 0.000 1.133 23 L HN 0.346 nan 8.230 nan 0.000 0.453 24 N N 2.237 120.959 118.700 0.037 0.000 2.410 24 N HA 0.025 4.765 4.740 -0.001 0.000 0.231 24 N C -0.027 175.504 175.510 0.035 0.000 1.172 24 N CA 0.077 53.148 53.050 0.035 0.000 0.849 24 N CB 0.036 38.541 38.487 0.029 0.000 1.116 24 N HN 0.671 nan 8.380 nan 0.000 0.485 25 E N -0.582 119.642 120.200 0.040 0.000 2.284 25 E HA 0.214 4.563 4.350 -0.001 0.000 0.255 25 E C -0.604 176.029 176.600 0.055 0.000 1.052 25 E CA -0.787 55.636 56.400 0.037 0.000 0.904 25 E CB 0.845 30.562 29.700 0.027 0.000 1.217 25 E HN 0.083 nan 8.360 nan 0.000 0.438 26 E N 0.473 120.702 120.200 0.048 0.000 2.313 26 E HA 0.166 4.515 4.350 -0.001 0.000 0.272 26 E C -1.311 175.346 176.600 0.095 0.000 1.038 26 E CA -0.500 55.945 56.400 0.074 0.000 0.863 26 E CB 0.487 30.217 29.700 0.050 0.000 1.060 26 E HN 0.286 nan 8.360 nan 0.000 0.402 27 F N 3.397 123.349 119.950 0.005 0.000 2.553 27 F HA 0.252 4.779 4.527 -0.001 0.000 0.356 27 F C -0.054 175.747 175.800 0.001 0.000 1.142 27 F CA 0.397 58.397 58.000 0.000 0.000 1.322 27 F CB 0.497 39.492 39.000 -0.007 0.000 1.126 27 F HN 0.366 nan 8.300 nan 0.000 0.599 28 R N 6.696 126.550 120.500 -1.077 0.000 2.514 28 R HA 0.231 4.570 4.340 -0.001 0.000 0.296 28 R C -1.943 173.692 176.300 -1.109 0.000 1.012 28 R CA -1.697 53.943 56.100 -0.767 0.000 0.897 28 R CB 1.802 31.878 30.300 -0.374 0.000 1.184 28 R HN 0.388 nan 8.270 nan 0.000 0.440 29 P HA -0.252 nan 4.420 nan 0.000 0.220 29 P C 0.621 177.809 177.300 -0.187 0.000 1.144 29 P CA 1.369 64.306 63.100 -0.273 0.000 0.800 29 P CB 0.345 32.046 31.700 0.002 0.000 0.772 30 E N 0.007 120.082 120.200 -0.209 0.000 2.274 30 E HA -0.121 4.228 4.350 -0.001 0.000 0.194 30 E C 1.872 178.409 176.600 -0.105 0.000 0.996 30 E CA 0.686 57.016 56.400 -0.117 0.000 0.840 30 E CB -1.086 28.558 29.700 -0.094 0.000 0.772 30 E HN 0.291 nan 8.360 nan 0.000 0.491 31 M N 0.251 119.742 119.600 -0.182 0.000 2.331 31 M HA -0.131 4.349 4.480 -0.001 0.000 0.260 31 M C 1.503 177.805 176.300 0.004 0.000 1.072 31 M CA 1.099 56.340 55.300 -0.098 0.000 1.065 31 M CB -0.078 32.439 32.600 -0.138 0.000 1.392 31 M HN 0.083 nan 8.290 nan 0.000 0.427 32 L N -0.630 120.611 121.223 0.031 0.000 2.640 32 L HA 0.172 4.512 4.340 -0.001 0.000 0.230 32 L C 0.978 177.875 176.870 0.046 0.000 1.123 32 L CA 0.499 55.383 54.840 0.074 0.000 0.900 32 L CB -0.616 41.520 42.059 0.129 0.000 1.146 32 L HN 0.332 nan 8.230 nan 0.000 0.484 33 Q N 0.275 120.085 119.800 0.017 0.000 2.289 33 Q HA 0.256 4.596 4.340 -0.001 0.000 0.273 33 Q C 1.106 177.118 176.000 0.020 0.000 1.029 33 Q CA 0.989 56.793 55.803 0.001 0.000 0.896 33 Q CB 0.558 29.288 28.738 -0.012 0.000 1.182 33 Q HN 0.502 nan 8.270 nan 0.000 0.385 34 G N 3.536 112.343 108.800 0.012 0.000 2.205 34 G HA2 -0.221 3.738 3.960 -0.001 0.000 0.261 34 G HA3 -0.221 3.738 3.960 -0.001 0.000 0.261 34 G C -0.090 174.937 174.900 0.212 0.000 0.980 34 G CA 0.063 45.228 45.100 0.110 0.000 0.632 34 G HN 0.520 nan 8.290 nan 0.000 0.533 35 K N 0.811 121.291 120.400 0.134 0.000 2.237 35 K HA 0.414 4.734 4.320 -0.001 0.000 0.270 35 K C 0.395 177.099 176.600 0.174 0.000 1.015 35 K CA 0.000 56.364 56.287 0.128 0.000 0.949 35 K CB 0.882 33.433 32.500 0.086 0.000 0.976 35 K HN 0.386 nan 8.250 nan 0.000 0.472 36 K N 1.280 121.755 120.400 0.125 0.000 2.265 36 K HA 0.426 4.745 4.320 -0.001 0.000 0.267 36 K C -0.727 175.917 176.600 0.074 0.000 0.994 36 K CA -0.655 55.699 56.287 0.111 0.000 0.860 36 K CB 1.461 33.976 32.500 0.025 0.000 1.099 36 K HN 0.143 nan 8.250 nan 0.000 0.448 37 V N 4.577 124.543 119.914 0.086 0.000 2.686 37 V HA 0.400 4.520 4.120 -0.001 0.000 0.306 37 V C -0.359 175.780 176.094 0.075 0.000 1.065 37 V CA -0.884 61.458 62.300 0.069 0.000 0.894 37 V CB 1.737 33.605 31.823 0.076 0.000 1.004 37 V HN 0.684 nan 8.190 nan 0.000 0.424 38 I N 4.060 124.669 120.570 0.064 0.000 2.428 38 I HA 0.590 4.759 4.170 -0.001 0.000 0.296 38 I C -0.735 175.449 176.117 0.111 0.000 0.985 38 I CA -0.721 60.648 61.300 0.115 0.000 1.260 38 I CB 1.928 39.994 38.000 0.110 0.000 1.389 38 I HN 0.306 nan 8.210 nan 0.000 0.484 39 V N 3.725 123.720 119.914 0.135 0.000 2.623 39 V HA 0.344 4.464 4.120 -0.001 0.000 0.304 39 V C 0.109 176.250 176.094 0.079 0.000 1.054 39 V CA -0.668 61.678 62.300 0.077 0.000 0.882 39 V CB 1.821 33.672 31.823 0.046 0.000 1.002 39 V HN 0.884 nan 8.190 nan 0.000 0.424 40 T N 0.351 114.941 114.554 0.059 0.000 2.912 40 T HA 0.624 4.973 4.350 -0.001 0.000 0.280 40 T C 0.946 175.696 174.700 0.084 0.000 0.989 40 T CA 0.177 62.308 62.100 0.053 0.000 0.995 40 T CB 1.496 70.462 68.868 0.163 0.000 1.077 40 T HN 2.137 nan 8.240 nan 0.000 0.531 41 G N 0.236 109.080 108.800 0.075 0.000 2.412 41 G HA2 0.041 4.001 3.960 -0.001 0.000 0.297 41 G HA3 0.041 4.001 3.960 -0.001 0.000 0.297 41 G C 0.539 175.457 174.900 0.029 0.000 0.965 41 G CA 0.114 45.264 45.100 0.083 0.000 1.134 41 G HN 1.556 nan 8.290 nan 0.000 0.511 42 A N -0.107 122.710 122.820 -0.005 0.000 2.574 42 A HA 0.628 4.947 4.320 -0.001 0.000 0.283 42 A C 1.902 179.442 177.584 -0.073 0.000 1.270 42 A CA 1.107 53.121 52.037 -0.039 0.000 0.945 42 A CB 0.051 19.034 19.000 -0.028 0.000 1.127 42 A HN 1.402 nan 8.150 nan 0.000 0.522 43 S N 0.095 115.763 115.700 -0.053 0.000 2.548 43 S HA 0.218 4.688 4.470 -0.001 0.000 0.215 43 S C 0.615 175.179 174.600 -0.061 0.000 0.976 43 S CA 0.352 58.513 58.200 -0.065 0.000 0.908 43 S CB -0.297 62.871 63.200 -0.054 0.000 0.781 43 S HN 0.731 nan 8.310 nan 0.000 0.519 44 K N -1.456 118.912 120.400 -0.053 0.000 2.644 44 K HA 0.588 4.907 4.320 -0.001 0.000 0.284 44 K C 0.483 177.067 176.600 -0.027 0.000 1.023 44 K CA -0.710 55.555 56.287 -0.036 0.000 0.809 44 K CB -0.241 32.252 32.500 -0.011 0.000 1.504 44 K HN 0.379 nan 8.250 nan 0.000 0.365 45 G N 0.703 109.500 108.800 -0.005 0.000 2.578 45 G HA2 -0.323 3.637 3.960 -0.001 0.000 0.275 45 G HA3 -0.323 3.637 3.960 -0.001 0.000 0.275 45 G C 0.710 175.610 174.900 -0.000 0.000 1.271 45 G CA 0.519 45.624 45.100 0.008 0.000 0.941 45 G HN 0.645 nan 8.290 nan 0.000 0.564 46 I N 1.833 122.408 120.570 0.009 0.000 2.361 46 I HA -0.023 4.147 4.170 -0.001 0.000 0.251 46 I C 3.040 179.148 176.117 -0.014 0.000 1.133 46 I CA 2.031 63.332 61.300 0.002 0.000 1.413 46 I CB -0.630 37.372 38.000 0.003 0.000 1.073 46 I HN 0.680 nan 8.210 nan 0.000 0.424 47 G N 0.630 109.420 108.800 -0.016 0.000 2.459 47 G HA2 -0.319 3.640 3.960 -0.001 0.000 0.217 47 G HA3 -0.319 3.640 3.960 -0.001 0.000 0.217 47 G C 1.746 176.591 174.900 -0.091 0.000 1.183 47 G CA 1.015 46.096 45.100 -0.031 0.000 0.776 47 G HN 0.318 nan 8.290 nan 0.000 0.552 48 R N 0.426 120.841 120.500 -0.142 0.000 2.091 48 R HA -0.113 4.227 4.340 -0.001 0.000 0.238 48 R C 2.418 178.455 176.300 -0.439 0.000 1.136 48 R CA 1.816 57.716 56.100 -0.333 0.000 0.959 48 R CB -0.211 29.909 30.300 -0.300 0.000 0.856 48 R HN 0.286 nan 8.270 nan 0.000 0.437 49 E N 0.495 120.589 120.200 -0.177 0.000 2.153 49 E HA -0.212 4.138 4.350 -0.001 0.000 0.194 49 E C 2.061 178.684 176.600 0.037 0.000 0.988 49 E CA 1.393 57.768 56.400 -0.042 0.000 0.811 49 E CB -0.258 29.475 29.700 0.054 0.000 0.746 49 E HN 0.537 nan 8.360 nan 0.000 0.466 50 M N 0.554 120.171 119.600 0.029 0.000 2.086 50 M HA -0.106 4.374 4.480 -0.001 0.000 0.261 50 M C 2.521 178.854 176.300 0.055 0.000 1.067 50 M CA 1.484 56.831 55.300 0.078 0.000 1.116 50 M CB -0.515 32.098 32.600 0.021 0.000 1.348 50 M HN 0.086 nan 8.290 nan 0.000 0.407 51 A N 0.334 123.129 122.820 -0.042 0.000 1.884 51 A HA -0.232 4.088 4.320 -0.001 0.000 0.219 51 A C 1.879 179.496 177.584 0.055 0.000 1.197 51 A CA 1.917 53.932 52.037 -0.037 0.000 0.637 51 A CB -1.299 17.614 19.000 -0.145 0.000 0.827 51 A HN 0.472 nan 8.150 nan 0.000 0.450 52 Y N -0.129 120.160 120.300 -0.019 0.000 2.165 52 Y HA -0.213 4.337 4.550 -0.001 0.000 0.286 52 Y C 2.638 178.471 175.900 -0.112 0.000 1.155 52 Y CA 1.113 59.157 58.100 -0.093 0.000 1.164 52 Y CB -1.137 37.246 38.460 -0.128 0.000 0.978 52 Y HN 0.491 nan 8.280 nan 0.000 0.513 53 H N -0.618 118.539 119.070 0.144 0.000 2.387 53 H HA -0.083 4.472 4.556 -0.001 0.000 0.299 53 H C 2.372 177.742 175.328 0.070 0.000 1.090 53 H CA 1.509 57.607 56.048 0.083 0.000 1.332 53 H CB -0.381 29.408 29.762 0.046 0.000 1.386 53 H HN 0.324 nan 8.280 nan 0.000 0.516 54 L N 0.089 121.422 121.223 0.184 0.000 2.056 54 L HA -0.102 4.237 4.340 -0.001 0.000 0.207 54 L C 2.951 179.870 176.870 0.082 0.000 1.078 54 L CA 0.826 55.739 54.840 0.122 0.000 0.749 54 L CB -0.481 41.636 42.059 0.098 0.000 0.901 54 L HN 0.174 nan 8.230 nan 0.000 0.433 55 A N 0.421 123.288 122.820 0.077 0.000 1.869 55 A HA -0.290 4.029 4.320 -0.001 0.000 0.218 55 A C 2.246 179.832 177.584 0.003 0.000 1.203 55 A CA 2.075 54.132 52.037 0.033 0.000 0.638 55 A CB -0.584 18.444 19.000 0.046 0.000 0.831 55 A HN 0.317 nan 8.150 nan 0.000 0.450 56 K N -1.187 119.219 120.400 0.010 0.000 2.520 56 K HA -0.024 4.295 4.320 -0.001 0.000 0.197 56 K C 1.343 177.961 176.600 0.030 0.000 1.043 56 K CA 1.222 57.510 56.287 0.002 0.000 0.944 56 K CB -0.219 32.291 32.500 0.017 0.000 0.770 56 K HN 0.580 nan 8.250 nan 0.000 0.480 57 M N -1.108 118.520 119.600 0.047 0.000 2.333 57 M HA 0.135 4.615 4.480 -0.001 0.000 0.257 57 M C 0.391 176.695 176.300 0.007 0.000 1.078 57 M CA 0.082 55.410 55.300 0.046 0.000 1.005 57 M CB 1.351 34.007 32.600 0.094 0.000 1.444 57 M HN 0.199 nan 8.290 nan 0.000 0.496 58 G N 2.245 111.034 108.800 -0.017 0.000 2.368 58 G HA2 -0.071 3.889 3.960 -0.001 0.000 0.290 58 G HA3 -0.071 3.889 3.960 -0.001 0.000 0.290 58 G C -0.265 174.578 174.900 -0.095 0.000 1.098 58 G CA 0.147 45.209 45.100 -0.063 0.000 1.073 58 G HN 0.629 nan 8.290 nan 0.000 0.511 59 A N 1.131 123.904 122.820 -0.078 0.000 2.322 59 A HA 0.865 5.184 4.320 -0.001 0.000 0.327 59 A C 0.179 177.682 177.584 -0.135 0.000 1.134 59 A CA -0.775 51.224 52.037 -0.063 0.000 0.831 59 A CB 0.882 19.902 19.000 0.033 0.000 1.288 59 A HN 0.528 nan 8.150 nan 0.000 0.472 60 H N -0.114 118.987 119.070 0.052 0.000 2.548 60 H HA 0.499 5.054 4.556 -0.001 0.000 0.331 60 H C -1.009 174.363 175.328 0.074 0.000 1.093 60 H CA 0.053 56.140 56.048 0.065 0.000 1.367 60 H CB 1.346 31.143 29.762 0.057 0.000 1.455 60 H HN 0.285 nan 8.280 nan 0.000 0.519 61 V N 4.116 124.153 119.914 0.204 0.000 2.668 61 V HA 0.147 4.266 4.120 -0.001 0.000 0.304 61 V C -0.477 175.736 176.094 0.198 0.000 1.071 61 V CA -0.741 61.656 62.300 0.162 0.000 0.894 61 V CB 2.406 34.300 31.823 0.118 0.000 1.008 61 V HN 0.459 nan 8.190 nan 0.000 0.425 62 V N 5.629 125.656 119.914 0.187 0.000 2.448 62 V HA 0.656 4.775 4.120 -0.001 0.000 0.295 62 V C -0.185 176.076 176.094 0.278 0.000 1.025 62 V CA -0.612 61.831 62.300 0.238 0.000 0.859 62 V CB 1.978 33.900 31.823 0.164 0.000 0.988 62 V HN 0.745 nan 8.190 nan 0.000 0.431 63 V N 1.864 121.948 119.914 0.283 0.000 2.881 63 V HA 0.970 5.090 4.120 -0.001 0.000 0.316 63 V C -0.284 175.928 176.094 0.198 0.000 1.070 63 V CA -0.350 62.075 62.300 0.208 0.000 0.976 63 V CB 1.963 33.859 31.823 0.121 0.000 1.038 63 V HN 0.853 nan 8.190 nan 0.000 0.446 64 T N 0.750 115.319 114.554 0.024 0.000 2.864 64 T HA 0.910 5.259 4.350 -0.001 0.000 0.299 64 T C -0.701 173.947 174.700 -0.087 0.000 1.166 64 T CA 0.338 62.369 62.100 -0.116 0.000 1.007 64 T CB 1.621 70.086 68.868 -0.671 0.000 1.219 64 T HN 2.460 nan 8.240 nan 0.000 0.506 65 A N 1.982 124.760 122.820 -0.071 0.000 2.441 65 A HA 0.517 4.836 4.320 -0.001 0.000 0.295 65 A C 0.387 177.925 177.584 -0.077 0.000 0.992 65 A CA -0.470 51.524 52.037 -0.071 0.000 0.603 65 A CB 0.252 19.228 19.000 -0.039 0.000 1.385 65 A HN 0.802 nan 8.150 nan 0.000 0.470 66 R N 0.306 120.756 120.500 -0.083 0.000 2.092 66 R HA 0.012 4.351 4.340 -0.001 0.000 0.231 66 R C 0.723 176.983 176.300 -0.066 0.000 1.119 66 R CA 1.627 57.663 56.100 -0.105 0.000 0.970 66 R CB -0.178 30.071 30.300 -0.085 0.000 0.864 66 R HN 0.810 nan 8.270 nan 0.000 0.440 67 S N 0.816 116.489 115.700 -0.044 0.000 2.429 67 S HA 0.217 4.686 4.470 -0.001 0.000 0.302 67 S C 0.477 175.042 174.600 -0.057 0.000 1.115 67 S CA -0.970 57.207 58.200 -0.038 0.000 1.095 67 S CB 1.976 65.153 63.200 -0.038 0.000 0.987 67 S HN 0.178 nan 8.310 nan 0.000 0.474 68 K N 2.555 122.938 120.400 -0.029 0.000 2.103 68 K HA -0.028 4.291 4.320 -0.001 0.000 0.204 68 K C 1.753 178.188 176.600 -0.275 0.000 1.052 68 K CA 0.919 57.153 56.287 -0.089 0.000 0.945 68 K CB -0.156 32.441 32.500 0.162 0.000 0.722 68 K HN 0.671 nan 8.250 nan 0.000 0.443 69 E N 1.169 121.291 120.200 -0.131 0.000 2.023 69 E HA -0.212 4.138 4.350 -0.001 0.000 0.196 69 E C 2.081 178.596 176.600 -0.142 0.000 1.003 69 E CA 2.300 58.630 56.400 -0.116 0.000 0.809 69 E CB -0.152 29.513 29.700 -0.057 0.000 0.755 69 E HN 0.561 nan 8.360 nan 0.000 0.449 70 T N -0.350 114.134 114.554 -0.116 0.000 2.759 70 T HA -0.151 4.199 4.350 -0.001 0.000 0.269 70 T C 2.143 176.758 174.700 -0.141 0.000 1.042 70 T CA 1.116 63.157 62.100 -0.097 0.000 1.140 70 T CB -0.494 68.335 68.868 -0.066 0.000 0.864 70 T HN 0.122 nan 8.240 nan 0.000 0.455 71 L N 0.548 121.629 121.223 -0.236 0.000 2.046 71 L HA -0.103 4.237 4.340 -0.001 0.000 0.208 71 L C 3.174 179.815 176.870 -0.381 0.000 1.077 71 L CA 1.585 56.235 54.840 -0.316 0.000 0.747 71 L CB -0.604 41.192 42.059 -0.438 0.000 0.896 71 L HN 0.309 nan 8.230 nan 0.000 0.432 72 Q N 0.759 120.249 119.800 -0.515 0.000 2.061 72 Q HA -0.240 4.099 4.340 -0.001 0.000 0.204 72 Q C 2.033 177.977 176.000 -0.094 0.000 0.984 72 Q CA 1.877 57.492 55.803 -0.313 0.000 0.846 72 Q CB -0.037 28.562 28.738 -0.232 0.000 0.902 72 Q HN 0.359 nan 8.270 nan 0.000 0.421 73 K N -0.820 119.539 120.400 -0.068 0.000 2.032 73 K HA -0.146 4.174 4.320 -0.001 0.000 0.209 73 K C 2.073 178.737 176.600 0.107 0.000 1.048 73 K CA 1.693 57.989 56.287 0.014 0.000 0.927 73 K CB -0.437 32.066 32.500 0.006 0.000 0.712 73 K HN 0.061 nan 8.250 nan 0.000 0.441 74 V N 1.483 121.448 119.914 0.085 0.000 2.255 74 V HA -0.256 3.863 4.120 -0.001 0.000 0.247 74 V C 2.390 178.601 176.094 0.195 0.000 1.051 74 V CA 1.696 64.093 62.300 0.162 0.000 1.018 74 V CB -0.502 31.295 31.823 -0.043 0.000 0.641 74 V HN 0.108 nan 8.190 nan 0.000 0.445 75 V N 0.015 119.986 119.914 0.094 0.000 2.252 75 V HA -0.317 3.802 4.120 -0.001 0.000 0.249 75 V C 2.586 178.740 176.094 0.101 0.000 1.056 75 V CA 2.546 64.907 62.300 0.102 0.000 1.022 75 V CB -1.013 30.878 31.823 0.114 0.000 0.641 75 V HN 0.559 nan 8.190 nan 0.000 0.445 76 S N -1.469 114.287 115.700 0.093 0.000 2.359 76 S HA -0.306 4.163 4.470 -0.001 0.000 0.223 76 S C 1.978 176.654 174.600 0.126 0.000 1.039 76 S CA 1.989 60.241 58.200 0.086 0.000 1.042 76 S CB -0.606 62.636 63.200 0.069 0.000 0.915 76 S HN 0.747 nan 8.310 nan 0.000 0.439 77 H N -0.505 118.597 119.070 0.054 0.000 2.457 77 H HA -0.063 4.493 4.556 -0.001 0.000 0.294 77 H C 2.135 177.465 175.328 0.003 0.000 1.064 77 H CA 1.125 57.162 56.048 -0.018 0.000 1.330 77 H CB -0.069 29.613 29.762 -0.134 0.000 1.395 77 H HN 0.403 nan 8.280 nan 0.000 0.541 78 C N 0.468 119.839 119.300 0.118 0.000 2.413 78 C HA -0.157 4.302 4.460 -0.001 0.000 0.276 78 C C 2.917 177.886 174.990 -0.036 0.000 1.236 78 C CA 0.707 59.761 59.018 0.059 0.000 1.735 78 C CB -1.020 26.795 27.740 0.125 0.000 2.031 78 C HN 0.506 nan 8.230 nan 0.000 0.474 79 L N 0.295 121.511 121.223 -0.012 0.000 1.994 79 L HA -0.171 4.169 4.340 -0.001 0.000 0.208 79 L C 2.664 179.502 176.870 -0.053 0.000 1.071 79 L CA 1.599 56.421 54.840 -0.029 0.000 0.745 79 L CB -0.811 41.238 42.059 -0.016 0.000 0.892 79 L HN 0.411 nan 8.230 nan 0.000 0.431 80 E N 0.035 120.205 120.200 -0.050 0.000 2.187 80 E HA -0.264 4.085 4.350 -0.001 0.000 0.199 80 E C 2.184 178.694 176.600 -0.150 0.000 1.004 80 E CA 1.230 57.593 56.400 -0.062 0.000 0.813 80 E CB -0.170 29.548 29.700 0.030 0.000 0.736 80 E HN 0.493 nan 8.360 nan 0.000 0.468 81 L N -1.111 119.954 121.223 -0.264 0.000 2.492 81 L HA 0.053 4.392 4.340 -0.001 0.000 0.223 81 L C 1.334 178.121 176.870 -0.138 0.000 1.132 81 L CA 0.568 55.241 54.840 -0.278 0.000 0.850 81 L CB 0.338 42.150 42.059 -0.413 0.000 0.966 81 L HN 0.306 nan 8.230 nan 0.000 0.454 82 G N -0.461 108.280 108.800 -0.098 0.000 2.147 82 G HA2 -0.117 3.843 3.960 -0.001 0.000 0.128 82 G HA3 -0.117 3.843 3.960 -0.001 0.000 0.128 82 G C 0.236 175.099 174.900 -0.061 0.000 1.026 82 G CA -0.294 44.767 45.100 -0.066 0.000 0.693 82 G HN 0.367 nan 8.290 nan 0.000 0.499 83 A N 0.206 122.991 122.820 -0.058 0.000 2.498 83 A HA 0.756 5.075 4.320 -0.001 0.000 0.239 83 A C 1.761 179.284 177.584 -0.102 0.000 1.068 83 A CA 1.080 53.081 52.037 -0.061 0.000 0.766 83 A CB 0.523 19.508 19.000 -0.025 0.000 1.003 83 A HN 1.777 nan 8.150 nan 0.000 0.497 84 A N 2.024 124.722 122.820 -0.203 0.000 1.930 84 A HA 0.291 4.610 4.320 -0.001 0.000 0.217 84 A C 1.366 178.816 177.584 -0.225 0.000 1.175 84 A CA 1.885 53.720 52.037 -0.337 0.000 0.627 84 A CB -0.477 18.079 19.000 -0.739 0.000 0.815 84 A HN 2.137 nan 8.150 nan 0.000 0.443 85 S N -3.278 112.355 115.700 -0.112 0.000 2.615 85 S HA 0.711 5.180 4.470 -0.001 0.000 0.269 85 S C -0.985 173.671 174.600 0.093 0.000 1.161 85 S CA 0.052 58.318 58.200 0.110 0.000 0.817 85 S CB 1.174 64.609 63.200 0.391 0.000 1.131 85 S HN 1.782 nan 8.310 nan 0.000 0.467 86 A N 1.351 124.179 122.820 0.013 0.000 2.512 86 A HA 0.778 5.097 4.320 -0.001 0.000 0.294 86 A C -1.414 176.084 177.584 -0.143 0.000 1.054 86 A CA -0.542 51.513 52.037 0.029 0.000 0.756 86 A CB 0.571 19.587 19.000 0.027 0.000 1.293 86 A HN 0.989 nan 8.150 nan 0.000 0.395 87 H N -0.518 118.643 119.070 0.151 0.000 2.943 87 H HA 0.789 5.344 4.556 -0.001 0.000 0.323 87 H C -0.997 174.489 175.328 0.265 0.000 1.296 87 H CA -0.286 55.868 56.048 0.176 0.000 1.155 87 H CB 1.630 31.452 29.762 0.099 0.000 1.882 87 H HN 0.916 nan 8.280 nan 0.000 0.553 88 Y N -1.025 119.431 120.300 0.259 0.000 2.562 88 Y HA 0.772 5.322 4.550 -0.001 0.000 0.345 88 Y C -1.885 174.145 175.900 0.216 0.000 1.045 88 Y CA -1.179 57.042 58.100 0.202 0.000 1.028 88 Y CB 1.363 39.896 38.460 0.121 0.000 1.297 88 Y HN 0.470 nan 8.280 nan 0.000 0.463 89 I N 2.957 123.655 120.570 0.213 0.000 2.534 89 I HA 0.704 4.874 4.170 -0.001 0.000 0.288 89 I C -0.592 175.677 176.117 0.252 0.000 1.077 89 I CA -1.139 60.243 61.300 0.138 0.000 1.051 89 I CB 2.131 40.358 38.000 0.378 0.000 1.234 89 I HN 0.949 nan 8.210 nan 0.000 0.425 90 A N 4.222 127.154 122.820 0.187 0.000 2.293 90 A HA 0.987 5.306 4.320 -0.001 0.000 0.302 90 A C 0.096 177.511 177.584 -0.281 0.000 1.119 90 A CA -0.133 51.947 52.037 0.073 0.000 0.823 90 A CB 1.132 20.209 19.000 0.128 0.000 1.097 90 A HN 0.987 nan 8.150 nan 0.000 0.491 91 G N -0.942 107.524 108.800 -0.556 0.000 2.340 91 G HA2 0.481 4.440 3.960 -0.001 0.000 0.298 91 G HA3 0.481 4.440 3.960 -0.001 0.000 0.298 91 G C -0.715 173.732 174.900 -0.755 0.000 1.498 91 G CA 0.098 44.428 45.100 -1.284 0.000 0.847 91 G HN 1.146 nan 8.290 nan 0.000 0.594 92 T N 0.910 115.134 114.554 -0.550 0.000 2.806 92 T HA 0.431 4.780 4.350 -0.001 0.000 0.290 92 T C 1.520 176.224 174.700 0.006 0.000 0.966 92 T CA -0.548 61.438 62.100 -0.191 0.000 1.060 92 T CB 0.546 69.348 68.868 -0.111 0.000 0.927 92 T HN 0.362 nan 8.240 nan 0.000 0.485 93 M N 3.540 123.153 119.600 0.022 0.000 2.682 93 M HA 0.103 4.582 4.480 -0.001 0.000 0.235 93 M C 1.496 177.857 176.300 0.101 0.000 1.114 93 M CA 0.627 55.971 55.300 0.073 0.000 1.053 93 M CB -0.892 31.651 32.600 -0.096 0.000 1.599 93 M HN 0.751 nan 8.290 nan 0.000 0.520 94 E N 0.332 120.574 120.200 0.070 0.000 2.274 94 E HA -0.125 4.224 4.350 -0.001 0.000 0.194 94 E C 0.148 176.788 176.600 0.067 0.000 0.996 94 E CA 0.492 56.927 56.400 0.059 0.000 0.840 94 E CB 0.135 29.858 29.700 0.037 0.000 0.772 94 E HN 0.309 nan 8.360 nan 0.000 0.491 95 D N -0.235 120.225 120.400 0.100 0.000 2.456 95 D HA 0.050 4.689 4.640 -0.001 0.000 0.219 95 D C 0.687 177.074 176.300 0.144 0.000 1.126 95 D CA -0.161 53.912 54.000 0.122 0.000 0.890 95 D CB 0.597 41.482 40.800 0.142 0.000 1.025 95 D HN -0.188 nan 8.370 nan 0.000 0.511 96 M N 1.521 121.171 119.600 0.083 0.000 2.144 96 M HA -0.141 4.339 4.480 -0.001 0.000 0.260 96 M C 1.910 178.240 176.300 0.051 0.000 1.067 96 M CA 1.509 56.841 55.300 0.053 0.000 1.095 96 M CB -0.976 31.638 32.600 0.024 0.000 1.365 96 M HN 0.340 nan 8.290 nan 0.000 0.406 97 T N -0.214 114.383 114.554 0.071 0.000 2.777 97 T HA -0.132 4.218 4.350 -0.001 0.000 0.266 97 T C 1.574 176.332 174.700 0.096 0.000 1.040 97 T CA 1.299 63.440 62.100 0.068 0.000 1.141 97 T CB -0.521 68.390 68.868 0.072 0.000 0.868 97 T HN 0.350 nan 8.240 nan 0.000 0.444 98 F N 2.657 122.620 119.950 0.022 0.000 2.095 98 F HA -0.030 4.497 4.527 -0.001 0.000 0.298 98 F C 2.432 178.276 175.800 0.073 0.000 1.104 98 F CA 0.926 58.946 58.000 0.034 0.000 1.232 98 F CB -0.979 38.023 39.000 0.003 0.000 0.987 98 F HN 0.146 nan 8.300 nan 0.000 0.475 99 A N 0.266 122.978 122.820 -0.179 0.000 1.859 99 A HA -0.330 3.990 4.320 -0.001 0.000 0.217 99 A C 2.298 179.797 177.584 -0.142 0.000 1.198 99 A CA 2.172 54.088 52.037 -0.202 0.000 0.629 99 A CB -1.410 17.576 19.000 -0.022 0.000 0.830 99 A HN 0.617 nan 8.150 nan 0.000 0.446 100 E N -0.708 119.445 120.200 -0.078 0.000 2.058 100 E HA -0.297 4.053 4.350 -0.001 0.000 0.194 100 E C 2.232 178.775 176.600 -0.095 0.000 0.997 100 E CA 1.637 57.999 56.400 -0.063 0.000 0.801 100 E CB -0.200 29.480 29.700 -0.033 0.000 0.746 100 E HN 0.754 nan 8.360 nan 0.000 0.450 101 Q N -0.506 119.236 119.800 -0.097 0.000 2.084 101 Q HA -0.181 4.158 4.340 -0.001 0.000 0.202 101 Q C 2.010 177.921 176.000 -0.148 0.000 0.978 101 Q CA 1.662 57.410 55.803 -0.092 0.000 0.844 101 Q CB -0.297 28.429 28.738 -0.021 0.000 0.898 101 Q HN 0.366 nan 8.270 nan 0.000 0.426 102 F N 0.473 120.164 119.950 -0.432 0.000 2.120 102 F HA -0.258 4.269 4.527 -0.001 0.000 0.300 102 F C 1.794 177.446 175.800 -0.247 0.000 1.095 102 F CA 1.300 59.026 58.000 -0.456 0.000 1.249 102 F CB -0.400 38.100 39.000 -0.832 0.000 0.995 102 F HN -0.162 nan 8.300 nan 0.000 0.480 103 V N 0.608 120.224 119.914 -0.496 0.000 2.427 103 V HA -0.254 3.866 4.120 -0.001 0.000 0.248 103 V C 2.752 178.619 176.094 -0.379 0.000 1.051 103 V CA 1.570 63.564 62.300 -0.511 0.000 1.048 103 V CB -1.619 30.066 31.823 -0.230 0.000 0.666 103 V HN 0.534 nan 8.190 nan 0.000 0.456 104 A N -0.287 122.377 122.820 -0.260 0.000 1.835 104 A HA -0.275 4.045 4.320 -0.001 0.000 0.215 104 A C 2.177 179.639 177.584 -0.202 0.000 1.199 104 A CA 1.907 53.833 52.037 -0.186 0.000 0.615 104 A CB -0.612 18.314 19.000 -0.123 0.000 0.838 104 A HN 0.586 nan 8.150 nan 0.000 0.444 105 Q N -0.524 119.156 119.800 -0.199 0.000 2.096 105 Q HA -0.249 4.091 4.340 -0.001 0.000 0.208 105 Q C 2.363 178.218 176.000 -0.242 0.000 0.993 105 Q CA 1.769 57.465 55.803 -0.177 0.000 0.862 105 Q CB -0.502 28.168 28.738 -0.113 0.000 0.915 105 Q HN 0.688 nan 8.270 nan 0.000 0.416 106 A N 0.980 123.566 122.820 -0.390 0.000 1.930 106 A HA -0.075 4.244 4.320 -0.001 0.000 0.217 106 A C 2.318 179.734 177.584 -0.280 0.000 1.175 106 A CA 1.507 53.300 52.037 -0.406 0.000 0.627 106 A CB -1.061 17.483 19.000 -0.760 0.000 0.815 106 A HN 0.490 nan 8.150 nan 0.000 0.443 107 G N -0.221 108.423 108.800 -0.260 0.000 2.418 107 G HA2 -0.229 3.730 3.960 -0.001 0.000 0.217 107 G HA3 -0.229 3.730 3.960 -0.001 0.000 0.217 107 G C 1.682 176.490 174.900 -0.153 0.000 1.158 107 G CA 1.196 46.187 45.100 -0.181 0.000 0.771 107 G HN 0.553 nan 8.290 nan 0.000 0.545 108 K N -0.517 119.791 120.400 -0.153 0.000 2.002 108 K HA -0.006 4.313 4.320 -0.001 0.000 0.209 108 K C 2.390 178.901 176.600 -0.150 0.000 1.048 108 K CA 0.812 57.020 56.287 -0.132 0.000 0.930 108 K CB -0.399 32.030 32.500 -0.118 0.000 0.714 108 K HN 0.098 nan 8.250 nan 0.000 0.438 109 L N 0.598 121.706 121.223 -0.192 0.000 2.064 109 L HA -0.226 4.113 4.340 -0.001 0.000 0.216 109 L C 2.058 178.816 176.870 -0.187 0.000 1.077 109 L CA 1.896 56.585 54.840 -0.251 0.000 0.766 109 L CB -0.478 41.363 42.059 -0.363 0.000 0.890 109 L HN 0.335 nan 8.230 nan 0.000 0.435 110 M N -2.474 117.031 119.600 -0.159 0.000 2.414 110 M HA 0.254 4.733 4.480 -0.001 0.000 0.251 110 M C 1.004 177.189 176.300 -0.191 0.000 1.116 110 M CA 0.594 55.792 55.300 -0.170 0.000 1.056 110 M CB 0.461 32.989 32.600 -0.120 0.000 1.388 110 M HN 0.330 nan 8.290 nan 0.000 0.487 111 G N 1.972 110.685 108.800 -0.145 0.000 2.324 111 G HA2 0.048 4.007 3.960 -0.001 0.000 0.292 111 G HA3 0.048 4.007 3.960 -0.001 0.000 0.292 111 G C 0.207 175.043 174.900 -0.107 0.000 1.079 111 G CA 0.078 45.106 45.100 -0.119 0.000 1.026 111 G HN 0.865 nan 8.290 nan 0.000 0.506 112 G N -1.676 107.064 108.800 -0.100 0.000 2.347 112 G HA2 0.516 4.476 3.960 -0.001 0.000 0.341 112 G HA3 0.516 4.476 3.960 -0.001 0.000 0.341 112 G C -1.502 173.354 174.900 -0.073 0.000 1.287 112 G CA -0.099 44.954 45.100 -0.079 0.000 0.984 112 G HN 1.794 nan 8.290 nan 0.000 0.526 113 L N 0.224 121.417 121.223 -0.050 0.000 2.562 113 L HA 0.638 4.977 4.340 -0.001 0.000 0.266 113 L C -0.059 176.804 176.870 -0.010 0.000 0.949 113 L CA -0.499 54.320 54.840 -0.035 0.000 0.879 113 L CB 1.809 43.839 42.059 -0.049 0.000 1.278 113 L HN 0.669 nan 8.230 nan 0.000 0.404 114 D N 3.691 124.096 120.400 0.009 0.000 2.323 114 D HA 0.170 4.809 4.640 -0.001 0.000 0.218 114 D C 0.126 176.443 176.300 0.029 0.000 0.973 114 D CA 0.800 54.813 54.000 0.023 0.000 0.890 114 D CB 0.762 41.585 40.800 0.037 0.000 1.011 114 D HN 0.414 nan 8.370 nan 0.000 0.499 115 M N 1.116 120.734 119.600 0.029 0.000 2.271 115 M HA 0.291 4.771 4.480 -0.001 0.000 0.285 115 M C -2.118 174.196 176.300 0.024 0.000 1.059 115 M CA -0.773 54.545 55.300 0.031 0.000 0.940 115 M CB 2.734 35.356 32.600 0.038 0.000 1.636 115 M HN -0.194 nan 8.290 nan 0.000 0.460 116 L N 6.703 127.938 121.223 0.020 0.000 2.294 116 L HA 0.608 4.947 4.340 -0.001 0.000 0.283 116 L C -1.450 175.409 176.870 -0.018 0.000 1.015 116 L CA -0.095 54.751 54.840 0.011 0.000 0.831 116 L CB 1.006 43.076 42.059 0.018 0.000 1.217 116 L HN 0.620 nan 8.230 nan 0.000 0.420 117 I N 6.806 127.365 120.570 -0.018 0.000 2.307 117 I HA 0.268 4.437 4.170 -0.001 0.000 0.289 117 I C -0.742 175.312 176.117 -0.105 0.000 1.021 117 I CA -0.493 60.776 61.300 -0.053 0.000 1.224 117 I CB 1.071 39.057 38.000 -0.023 0.000 1.376 117 I HN 0.475 nan 8.210 nan 0.000 0.470 118 L N 6.895 127.987 121.223 -0.219 0.000 2.276 118 L HA 0.395 4.735 4.340 -0.001 0.000 0.286 118 L C 0.897 177.550 176.870 -0.362 0.000 1.024 118 L CA -0.076 54.471 54.840 -0.490 0.000 0.826 118 L CB 0.866 42.366 42.059 -0.931 0.000 1.211 118 L HN 0.637 nan 8.230 nan 0.000 0.422 119 N N 1.289 119.859 118.700 -0.217 0.000 2.272 119 N HA -0.030 4.709 4.740 -0.001 0.000 0.228 119 N C 0.272 175.817 175.510 0.057 0.000 1.206 119 N CA -0.249 52.792 53.050 -0.015 0.000 0.855 119 N CB 0.699 39.189 38.487 0.006 0.000 1.248 119 N HN 0.714 nan 8.380 nan 0.000 0.476 120 H N 1.322 120.464 119.070 0.119 0.000 2.607 120 H HA 0.417 4.972 4.556 -0.001 0.000 0.367 120 H C 0.222 175.679 175.328 0.215 0.000 1.181 120 H CA -0.033 56.097 56.048 0.137 0.000 1.402 120 H CB 1.171 30.983 29.762 0.084 0.000 1.474 120 H HN 0.148 nan 8.280 nan 0.000 0.596 121 I N -1.793 118.910 120.570 0.222 0.000 3.095 121 I HA 0.352 4.521 4.170 -0.001 0.000 0.310 121 I C -0.065 176.172 176.117 0.200 0.000 1.196 121 I CA -1.260 60.140 61.300 0.166 0.000 0.985 121 I CB 2.271 40.371 38.000 0.166 0.000 1.250 121 I HN 0.505 nan 8.210 nan 0.000 0.446 122 T N 1.347 116.002 114.554 0.168 0.000 2.899 122 T HA 0.228 4.577 4.350 -0.001 0.000 0.295 122 T C 0.139 174.944 174.700 0.175 0.000 1.033 122 T CA -0.273 61.922 62.100 0.158 0.000 1.084 122 T CB 0.082 69.026 68.868 0.128 0.000 0.979 122 T HN 0.596 nan 8.240 nan 0.000 0.532 123 N N 2.778 121.567 118.700 0.149 0.000 2.411 123 N HA 0.176 4.915 4.740 -0.001 0.000 0.265 123 N C -0.140 175.467 175.510 0.163 0.000 1.266 123 N CA 0.403 53.529 53.050 0.127 0.000 0.889 123 N CB 0.598 39.139 38.487 0.090 0.000 1.069 123 N HN 0.686 nan 8.380 nan 0.000 0.476 124 T N -0.904 113.728 114.554 0.130 0.000 2.923 124 T HA 0.681 5.030 4.350 -0.001 0.000 0.311 124 T C -0.933 173.775 174.700 0.013 0.000 1.183 124 T CA -0.748 61.423 62.100 0.119 0.000 1.020 124 T CB 0.777 69.816 68.868 0.284 0.000 1.165 124 T HN 0.408 nan 8.240 nan 0.000 0.482 125 S N 2.937 118.618 115.700 -0.031 0.000 2.627 125 S HA 0.729 5.198 4.470 -0.001 0.000 0.283 125 S C -0.745 173.824 174.600 -0.051 0.000 1.127 125 S CA -1.081 57.091 58.200 -0.047 0.000 0.863 125 S CB 0.916 64.092 63.200 -0.041 0.000 1.121 125 S HN 0.852 nan 8.310 nan 0.000 0.479 126 L N 2.552 123.747 121.223 -0.048 0.000 2.462 126 L HA 0.416 4.756 4.340 -0.001 0.000 0.272 126 L C 0.214 177.076 176.870 -0.013 0.000 1.166 126 L CA 0.176 54.998 54.840 -0.031 0.000 0.880 126 L CB -0.239 41.802 42.059 -0.030 0.000 1.142 126 L HN 0.645 nan 8.230 nan 0.000 0.473 127 N N 2.996 121.704 118.700 0.012 0.000 2.745 127 N HA 0.387 5.126 4.740 -0.001 0.000 0.256 127 N C -1.006 174.544 175.510 0.066 0.000 1.268 127 N CA -0.753 52.310 53.050 0.021 0.000 0.887 127 N CB 1.970 40.455 38.487 -0.003 0.000 1.575 127 N HN 0.282 nan 8.380 nan 0.000 0.496 128 L N 0.729 121.991 121.223 0.064 0.000 2.482 128 L HA 0.233 4.572 4.340 -0.001 0.000 0.273 128 L C 0.143 177.111 176.870 0.164 0.000 1.228 128 L CA 0.043 54.947 54.840 0.107 0.000 0.827 128 L CB 0.173 42.274 42.059 0.069 0.000 1.099 128 L HN 0.484 nan 8.230 nan 0.000 0.494 129 F N 0.588 120.584 119.950 0.076 0.000 2.405 129 F HA 0.256 4.782 4.527 -0.001 0.000 0.355 129 F C 0.475 176.360 175.800 0.140 0.000 1.121 129 F CA -0.076 57.981 58.000 0.095 0.000 1.112 129 F CB 0.736 39.782 39.000 0.077 0.000 1.126 129 F HN 0.480 nan 8.300 nan 0.000 0.481 130 H N 2.492 121.134 119.070 -0.713 0.000 2.247 130 H HA 0.311 4.867 4.556 -0.001 0.000 0.267 130 H C 0.255 175.106 175.328 -0.796 0.000 0.952 130 H CA 0.807 56.502 56.048 -0.588 0.000 1.250 130 H CB 0.513 30.115 29.762 -0.267 0.000 1.441 130 H HN 0.614 nan 8.280 nan 0.000 0.553 131 D N -0.564 119.375 120.400 -0.768 0.000 2.562 131 D HA 0.085 4.724 4.640 -0.001 0.000 0.246 131 D C -0.584 175.549 176.300 -0.277 0.000 1.347 131 D CA -0.016 53.666 54.000 -0.530 0.000 0.800 131 D CB 0.552 41.173 40.800 -0.298 0.000 1.111 131 D HN 0.197 nan 8.370 nan 0.000 0.508 132 D N 0.927 121.150 120.400 -0.295 0.000 3.057 132 D HA 0.130 4.769 4.640 -0.001 0.000 0.246 132 D C 1.599 178.077 176.300 0.297 0.000 1.238 132 D CA -0.103 53.945 54.000 0.080 0.000 0.949 132 D CB -0.211 40.671 40.800 0.137 0.000 1.086 132 D HN 0.250 nan 8.370 nan 0.000 0.487 133 I N -0.246 120.466 120.570 0.236 0.000 2.335 133 I HA -0.280 3.889 4.170 -0.001 0.000 0.251 133 I C 2.113 178.346 176.117 0.193 0.000 1.129 133 I CA 0.869 62.306 61.300 0.228 0.000 1.402 133 I CB -0.353 37.738 38.000 0.152 0.000 1.069 133 I HN 0.289 nan 8.210 nan 0.000 0.424 134 H N 0.291 119.433 119.070 0.119 0.000 2.387 134 H HA -0.262 4.293 4.556 -0.001 0.000 0.299 134 H C 2.323 177.733 175.328 0.136 0.000 1.090 134 H CA 2.186 58.296 56.048 0.104 0.000 1.332 134 H CB -0.070 29.746 29.762 0.089 0.000 1.386 134 H HN 0.430 nan 8.280 nan 0.000 0.516 135 H N -0.662 118.505 119.070 0.162 0.000 2.403 135 H HA -0.011 4.544 4.556 -0.001 0.000 0.298 135 H C 2.131 177.504 175.328 0.075 0.000 1.059 135 H CA 1.536 57.653 56.048 0.115 0.000 1.363 135 H CB -0.262 29.600 29.762 0.168 0.000 1.410 135 H HN 0.228 nan 8.280 nan 0.000 0.528 136 V N 0.887 120.797 119.914 -0.007 0.000 2.343 136 V HA -0.241 3.879 4.120 -0.001 0.000 0.247 136 V C 2.643 178.669 176.094 -0.114 0.000 1.051 136 V CA 2.273 64.524 62.300 -0.083 0.000 1.036 136 V CB -0.595 31.240 31.823 0.020 0.000 0.654 136 V HN 0.406 nan 8.190 nan 0.000 0.451 137 R N 0.454 120.906 120.500 -0.081 0.000 2.073 137 R HA -0.134 4.205 4.340 -0.001 0.000 0.229 137 R C 2.421 178.651 176.300 -0.116 0.000 1.120 137 R CA 1.630 57.681 56.100 -0.082 0.000 0.967 137 R CB -0.241 30.020 30.300 -0.064 0.000 0.862 137 R HN 0.462 nan 8.270 nan 0.000 0.436 138 K N -0.124 120.166 120.400 -0.184 0.000 2.209 138 K HA -0.065 4.254 4.320 -0.001 0.000 0.204 138 K C 1.785 178.318 176.600 -0.111 0.000 1.048 138 K CA 1.587 57.781 56.287 -0.155 0.000 0.940 138 K CB 0.080 32.472 32.500 -0.180 0.000 0.729 138 K HN 0.109 nan 8.250 nan 0.000 0.451 139 S N 0.575 116.165 115.700 -0.183 0.000 2.345 139 S HA -0.085 4.384 4.470 -0.001 0.000 0.219 139 S C 1.833 176.382 174.600 -0.087 0.000 1.031 139 S CA 1.091 59.192 58.200 -0.165 0.000 0.984 139 S CB -0.089 62.941 63.200 -0.283 0.000 0.874 139 S HN 0.255 nan 8.310 nan 0.000 0.451 140 M N 1.639 121.200 119.600 -0.066 0.000 2.082 140 M HA -0.106 4.374 4.480 -0.001 0.000 0.258 140 M C 2.046 178.381 176.300 0.059 0.000 1.069 140 M CA 1.467 56.784 55.300 0.030 0.000 1.102 140 M CB -1.490 31.129 32.600 0.032 0.000 1.336 140 M HN 0.262 nan 8.290 nan 0.000 0.404 141 E N -0.142 120.062 120.200 0.007 0.000 2.031 141 E HA -0.114 4.235 4.350 -0.001 0.000 0.193 141 E C 2.317 178.934 176.600 0.028 0.000 0.994 141 E CA 1.342 57.745 56.400 0.005 0.000 0.800 141 E CB -0.412 29.283 29.700 -0.008 0.000 0.752 141 E HN 0.357 nan 8.360 nan 0.000 0.447 142 V N 2.133 122.071 119.914 0.040 0.000 2.346 142 V HA -0.153 3.966 4.120 -0.001 0.000 0.244 142 V C 1.826 177.976 176.094 0.094 0.000 1.037 142 V CA 1.469 63.840 62.300 0.118 0.000 1.029 142 V CB -0.459 31.439 31.823 0.124 0.000 0.663 142 V HN 0.140 nan 8.190 nan 0.000 0.454 143 N N -0.745 117.928 118.700 -0.044 0.000 2.300 143 N HA -0.037 4.703 4.740 -0.001 0.000 0.179 143 N C 1.365 176.582 175.510 -0.489 0.000 1.016 143 N CA 1.247 54.141 53.050 -0.261 0.000 0.876 143 N CB -0.069 38.278 38.487 -0.233 0.000 0.979 143 N HN 0.558 nan 8.380 nan 0.000 0.432 144 F N 0.319 120.062 119.950 -0.346 0.000 2.515 144 F HA 0.317 4.844 4.527 -0.001 0.000 0.267 144 F C 1.773 177.511 175.800 -0.103 0.000 0.923 144 F CA -0.025 57.808 58.000 -0.280 0.000 1.107 144 F CB -0.692 38.191 39.000 -0.195 0.000 1.175 144 F HN -0.219 nan 8.300 nan 0.000 0.742 145 L N 1.015 121.941 121.223 -0.494 0.000 2.051 145 L HA -0.267 4.073 4.340 -0.001 0.000 0.214 145 L C 2.757 179.475 176.870 -0.253 0.000 1.076 145 L CA 2.023 56.541 54.840 -0.536 0.000 0.758 145 L CB -1.054 40.858 42.059 -0.246 0.000 0.890 145 L HN 0.492 nan 8.230 nan 0.000 0.433 146 S N -1.310 114.379 115.700 -0.019 0.000 2.419 146 S HA -0.206 4.264 4.470 -0.001 0.000 0.233 146 S C 1.995 176.726 174.600 0.218 0.000 1.016 146 S CA 0.815 59.096 58.200 0.134 0.000 0.974 146 S CB -0.551 62.815 63.200 0.277 0.000 0.786 146 S HN 0.366 nan 8.310 nan 0.000 0.492 147 Y N 1.757 122.034 120.300 -0.038 0.000 2.263 147 Y HA 0.081 4.630 4.550 -0.001 0.000 0.292 147 Y C 2.724 178.682 175.900 0.097 0.000 1.130 147 Y CA 0.161 58.288 58.100 0.044 0.000 1.179 147 Y CB -0.867 37.619 38.460 0.045 0.000 0.998 147 Y HN 0.153 nan 8.280 nan 0.000 0.532 148 V N -1.245 118.667 119.914 -0.003 0.000 2.270 148 V HA -0.244 3.875 4.120 -0.001 0.000 0.245 148 V C 2.316 178.365 176.094 -0.074 0.000 1.043 148 V CA 1.583 63.754 62.300 -0.216 0.000 1.014 148 V CB -1.047 30.343 31.823 -0.722 0.000 0.645 148 V HN 0.173 nan 8.190 nan 0.000 0.447 149 V N -0.066 119.802 119.914 -0.077 0.000 2.392 149 V HA -0.270 3.849 4.120 -0.001 0.000 0.249 149 V C 2.275 178.377 176.094 0.014 0.000 1.059 149 V CA 1.963 64.246 62.300 -0.029 0.000 1.051 149 V CB -0.609 31.200 31.823 -0.024 0.000 0.658 149 V HN 0.450 nan 8.190 nan 0.000 0.455 150 L N -0.703 120.549 121.223 0.048 0.000 2.156 150 L HA -0.097 4.242 4.340 -0.001 0.000 0.208 150 L C 2.556 179.467 176.870 0.068 0.000 1.095 150 L CA 1.474 56.346 54.840 0.054 0.000 0.770 150 L CB -0.743 41.356 42.059 0.065 0.000 0.914 150 L HN 0.334 nan 8.230 nan 0.000 0.439 151 T N -0.665 113.961 114.554 0.120 0.000 2.732 151 T HA -0.135 4.214 4.350 -0.001 0.000 0.261 151 T C 2.041 176.816 174.700 0.124 0.000 1.040 151 T CA 1.223 63.426 62.100 0.173 0.000 1.145 151 T CB -0.202 68.854 68.868 0.313 0.000 0.866 151 T HN 0.010 nan 8.240 nan 0.000 0.427 152 V N 2.044 122.014 119.914 0.092 0.000 2.282 152 V HA -0.242 3.878 4.120 -0.001 0.000 0.249 152 V C 2.889 179.002 176.094 0.031 0.000 1.057 152 V CA 1.912 64.249 62.300 0.063 0.000 1.032 152 V CB -1.207 30.637 31.823 0.035 0.000 0.645 152 V HN 0.560 nan 8.190 nan 0.000 0.447 153 A N -0.848 121.980 122.820 0.013 0.000 2.125 153 A HA 0.087 4.406 4.320 -0.001 0.000 0.219 153 A C 2.130 179.699 177.584 -0.025 0.000 1.156 153 A CA 1.874 53.901 52.037 -0.016 0.000 0.671 153 A CB -0.384 18.595 19.000 -0.034 0.000 0.794 153 A HN 0.636 nan 8.150 nan 0.000 0.459 154 A N -1.717 121.102 122.820 -0.001 0.000 2.324 154 A HA 0.412 4.731 4.320 -0.001 0.000 0.220 154 A C 1.691 179.277 177.584 0.004 0.000 1.209 154 A CA 0.475 52.505 52.037 -0.012 0.000 0.918 154 A CB -0.238 18.761 19.000 -0.001 0.000 0.959 154 A HN 0.373 nan 8.150 nan 0.000 0.507 155 L N 1.007 122.245 121.223 0.025 0.000 1.989 155 L HA -0.043 4.296 4.340 -0.001 0.000 0.211 155 L C -0.835 176.022 176.870 -0.022 0.000 1.071 155 L CA 2.493 57.344 54.840 0.018 0.000 0.749 155 L CB -1.228 40.848 42.059 0.029 0.000 0.890 155 L HN 0.129 nan 8.230 nan 0.000 0.431 156 P HA -0.215 nan 4.420 nan 0.000 0.214 156 P C 2.128 179.405 177.300 -0.039 0.000 1.163 156 P CA 1.856 64.933 63.100 -0.039 0.000 0.889 156 P CB -0.111 31.567 31.700 -0.036 0.000 0.790 157 M N -1.812 117.765 119.600 -0.039 0.000 2.149 157 M HA -0.167 4.312 4.480 -0.001 0.000 0.261 157 M C 2.023 178.306 176.300 -0.029 0.000 1.064 157 M CA 1.739 57.015 55.300 -0.040 0.000 1.102 157 M CB -0.765 31.804 32.600 -0.051 0.000 1.369 157 M HN -0.079 nan 8.290 nan 0.000 0.408 158 L N -0.623 120.589 121.223 -0.018 0.000 2.109 158 L HA -0.180 4.160 4.340 -0.001 0.000 0.207 158 L C 2.286 179.147 176.870 -0.015 0.000 1.086 158 L CA 1.116 55.954 54.840 -0.003 0.000 0.760 158 L CB -0.451 41.623 42.059 0.025 0.000 0.910 158 L HN 0.191 nan 8.230 nan 0.000 0.437 159 K N -0.186 120.192 120.400 -0.038 0.000 2.063 159 K HA -0.241 4.078 4.320 -0.001 0.000 0.208 159 K C 2.183 178.760 176.600 -0.037 0.000 1.048 159 K CA 1.532 57.787 56.287 -0.054 0.000 0.928 159 K CB -0.127 32.327 32.500 -0.077 0.000 0.713 159 K HN 0.330 nan 8.250 nan 0.000 0.442 160 Q N -0.001 119.779 119.800 -0.032 0.000 2.050 160 Q HA -0.143 4.196 4.340 -0.001 0.000 0.202 160 Q C 2.113 178.102 176.000 -0.018 0.000 0.980 160 Q CA 2.099 57.886 55.803 -0.026 0.000 0.840 160 Q CB -0.031 28.690 28.738 -0.029 0.000 0.898 160 Q HN 0.359 nan 8.270 nan 0.000 0.424 161 S N -0.283 115.409 115.700 -0.014 0.000 2.527 161 S HA 0.006 4.475 4.470 -0.001 0.000 0.222 161 S C 0.299 174.901 174.600 0.003 0.000 0.985 161 S CA 0.332 58.530 58.200 -0.004 0.000 0.921 161 S CB -0.101 63.099 63.200 -0.000 0.000 0.772 161 S HN 0.412 nan 8.310 nan 0.000 0.529 162 N N 1.485 120.186 118.700 0.000 0.000 2.783 162 N HA -0.121 4.618 4.740 -0.001 0.000 0.247 162 N C 0.551 176.076 175.510 0.025 0.000 1.089 162 N CA -0.110 52.945 53.050 0.009 0.000 0.690 162 N CB -1.387 37.106 38.487 0.009 0.000 0.991 162 N HN 0.630 nan 8.380 nan 0.000 0.552 163 G N -0.346 108.470 108.800 0.026 0.000 2.608 163 G HA2 0.520 4.480 3.960 -0.001 0.000 0.212 163 G HA3 0.520 4.480 3.960 -0.001 0.000 0.212 163 G C -0.237 174.697 174.900 0.056 0.000 1.572 163 G CA 0.286 45.408 45.100 0.037 0.000 1.064 163 G HN 0.217 nan 8.290 nan 0.000 0.556 164 S N -1.310 114.427 115.700 0.060 0.000 2.563 164 S HA 0.360 4.829 4.470 -0.001 0.000 0.279 164 S C -1.033 173.604 174.600 0.061 0.000 1.155 164 S CA -0.417 57.822 58.200 0.065 0.000 0.928 164 S CB 1.321 64.550 63.200 0.048 0.000 1.107 164 S HN 0.480 nan 8.310 nan 0.000 0.462 165 I N 2.507 123.122 120.570 0.075 0.000 2.377 165 I HA 0.536 4.705 4.170 -0.001 0.000 0.293 165 I C -0.703 175.407 176.117 -0.011 0.000 0.987 165 I CA -0.808 60.521 61.300 0.048 0.000 1.185 165 I CB 1.671 39.746 38.000 0.125 0.000 1.341 165 I HN 0.270 nan 8.210 nan 0.000 0.455 166 V N 7.192 127.071 119.914 -0.058 0.000 2.409 166 V HA 0.380 4.500 4.120 -0.001 0.000 0.291 166 V C -0.188 175.817 176.094 -0.148 0.000 1.020 166 V CA -0.676 61.571 62.300 -0.089 0.000 0.848 166 V CB 1.883 33.663 31.823 -0.070 0.000 0.990 166 V HN 0.388 nan 8.190 nan 0.000 0.430 167 V N 5.840 125.648 119.914 -0.178 0.000 2.384 167 V HA 0.403 4.522 4.120 -0.001 0.000 0.287 167 V C -0.046 175.992 176.094 -0.093 0.000 1.020 167 V CA -0.664 61.522 62.300 -0.190 0.000 0.850 167 V CB 1.877 33.476 31.823 -0.373 0.000 0.987 167 V HN 0.608 nan 8.190 nan 0.000 0.436 168 V N 4.400 124.303 119.914 -0.018 0.000 2.406 168 V HA 0.499 4.619 4.120 -0.001 0.000 0.272 168 V C 0.450 176.538 176.094 -0.009 0.000 1.043 168 V CA 0.394 62.686 62.300 -0.013 0.000 0.915 168 V CB 1.093 32.919 31.823 0.006 0.000 0.988 168 V HN 0.944 nan 8.190 nan 0.000 0.466 169 S N 3.344 119.026 115.700 -0.030 0.000 2.998 169 S HA 0.859 5.328 4.470 -0.001 0.000 0.307 169 S C -0.388 174.224 174.600 0.021 0.000 1.063 169 S CA -0.397 57.779 58.200 -0.040 0.000 0.895 169 S CB 2.047 65.204 63.200 -0.071 0.000 1.362 169 S HN 0.749 nan 8.310 nan 0.000 0.657 170 S N -0.067 115.657 115.700 0.039 0.000 2.570 170 S HA 0.430 4.900 4.470 -0.001 0.000 0.270 170 S C 0.752 175.422 174.600 0.118 0.000 1.149 170 S CA -0.755 57.512 58.200 0.113 0.000 0.837 170 S CB 1.118 64.458 63.200 0.234 0.000 1.124 170 S HN 0.605 nan 8.310 nan 0.000 0.465 171 L N 1.047 122.347 121.223 0.130 0.000 2.079 171 L HA -0.143 4.196 4.340 -0.001 0.000 0.210 171 L C 2.454 179.512 176.870 0.313 0.000 1.081 171 L CA 1.773 56.730 54.840 0.195 0.000 0.752 171 L CB -0.631 41.539 42.059 0.186 0.000 0.896 171 L HN 0.892 nan 8.230 nan 0.000 0.433 172 A N 0.055 123.032 122.820 0.262 0.000 2.248 172 A HA 0.040 4.360 4.320 -0.001 0.000 0.210 172 A C 1.997 179.851 177.584 0.451 0.000 1.174 172 A CA 1.127 53.424 52.037 0.433 0.000 0.750 172 A CB -0.749 18.463 19.000 0.353 0.000 0.780 172 A HN 0.454 nan 8.150 nan 0.000 0.478 173 G N -1.782 107.141 108.800 0.205 0.000 3.233 173 G HA2 0.251 4.211 3.960 -0.001 0.000 0.234 173 G HA3 0.251 4.211 3.960 -0.001 0.000 0.234 173 G C 1.057 175.654 174.900 -0.504 0.000 1.137 173 G CA 0.057 45.130 45.100 -0.044 0.000 0.763 173 G HN 0.275 nan 8.290 nan 0.000 0.549 174 K N -0.507 119.737 120.400 -0.260 0.000 2.598 174 K HA 0.213 4.533 4.320 -0.001 0.000 0.214 174 K C 0.193 176.779 176.600 -0.024 0.000 1.575 174 K CA 0.376 56.486 56.287 -0.295 0.000 1.042 174 K CB 1.457 33.914 32.500 -0.071 0.000 1.338 174 K HN 0.318 nan 8.250 nan 0.000 0.590 175 V N -2.257 117.799 119.914 0.237 0.000 3.181 175 V HA 0.872 4.992 4.120 -0.001 0.000 0.308 175 V C -0.996 175.317 176.094 0.366 0.000 1.214 175 V CA -1.427 61.036 62.300 0.272 0.000 1.053 175 V CB 1.727 33.596 31.823 0.076 0.000 1.069 175 V HN 0.002 nan 8.190 nan 0.000 0.441 176 A N 1.080 123.976 122.820 0.126 0.000 2.309 176 A HA 0.892 5.211 4.320 -0.001 0.000 0.298 176 A C -1.207 176.298 177.584 -0.132 0.000 1.165 176 A CA -0.340 51.734 52.037 0.061 0.000 0.821 176 A CB 0.343 19.328 19.000 -0.025 0.000 1.102 176 A HN 0.984 nan 8.150 nan 0.000 0.500 177 Y N 1.024 121.362 120.300 0.064 0.000 2.581 177 Y HA 0.561 5.111 4.550 -0.001 0.000 0.345 177 Y C -1.994 173.928 175.900 0.037 0.000 1.036 177 Y CA -1.818 56.314 58.100 0.052 0.000 1.042 177 Y CB 1.668 40.167 38.460 0.064 0.000 1.289 177 Y HN 0.583 nan 8.280 nan 0.000 0.471 178 P HA 0.328 nan 4.420 nan 0.000 0.276 178 P C -0.245 177.132 177.300 0.128 0.000 1.261 178 P CA -0.371 62.804 63.100 0.126 0.000 0.800 178 P CB 0.883 32.639 31.700 0.092 0.000 1.066 179 M N -2.150 117.512 119.600 0.103 0.000 2.979 179 M HA -0.158 4.321 4.480 -0.001 0.000 0.202 179 M C 0.309 176.657 176.300 0.080 0.000 0.602 179 M CA 1.415 56.764 55.300 0.081 0.000 0.774 179 M CB -2.520 30.110 32.600 0.049 0.000 2.769 179 M HN 0.304 nan 8.290 nan 0.000 0.294 180 V N -3.457 116.520 119.914 0.105 0.000 2.771 180 V HA 0.837 4.956 4.120 -0.001 0.000 0.355 180 V C 1.327 177.526 176.094 0.176 0.000 1.289 180 V CA 0.229 62.606 62.300 0.128 0.000 1.231 180 V CB -0.325 31.529 31.823 0.051 0.000 1.396 180 V HN 0.384 nan 8.190 nan 0.000 0.628 181 A N 1.602 124.496 122.820 0.124 0.000 1.865 181 A HA 0.061 4.380 4.320 -0.001 0.000 0.217 181 A C 2.387 179.967 177.584 -0.008 0.000 1.191 181 A CA 2.564 54.611 52.037 0.016 0.000 0.623 181 A CB -0.700 18.255 19.000 -0.075 0.000 0.826 181 A HN 1.259 nan 8.150 nan 0.000 0.444 182 A N -1.938 120.922 122.820 0.067 0.000 1.897 182 A HA -0.043 4.277 4.320 -0.001 0.000 0.215 182 A C 2.150 179.746 177.584 0.019 0.000 1.181 182 A CA 1.561 53.595 52.037 -0.005 0.000 0.620 182 A CB -0.817 18.179 19.000 -0.007 0.000 0.821 182 A HN 0.726 nan 8.150 nan 0.000 0.443 183 Y N 0.623 120.930 120.300 0.012 0.000 2.128 183 Y HA -0.207 4.343 4.550 -0.001 0.000 0.284 183 Y C 2.909 178.819 175.900 0.018 0.000 1.154 183 Y CA 1.969 60.079 58.100 0.016 0.000 1.149 183 Y CB -0.392 38.107 38.460 0.064 0.000 0.976 183 Y HN 0.317 nan 8.280 nan 0.000 0.505 184 S N -0.122 115.692 115.700 0.191 0.000 2.356 184 S HA -0.211 4.259 4.470 -0.001 0.000 0.223 184 S C 2.295 176.913 174.600 0.030 0.000 1.032 184 S CA 1.292 59.584 58.200 0.152 0.000 1.005 184 S CB -0.947 62.331 63.200 0.130 0.000 0.867 184 S HN 0.665 nan 8.310 nan 0.000 0.449 185 A N 1.464 124.218 122.820 -0.108 0.000 1.884 185 A HA -0.178 4.141 4.320 -0.001 0.000 0.219 185 A C 2.489 179.995 177.584 -0.130 0.000 1.197 185 A CA 2.892 54.833 52.037 -0.161 0.000 0.637 185 A CB -1.552 17.339 19.000 -0.181 0.000 0.827 185 A HN 0.877 nan 8.150 nan 0.000 0.450 186 S N -0.895 114.710 115.700 -0.159 0.000 2.399 186 S HA -0.141 4.329 4.470 -0.001 0.000 0.231 186 S C 1.840 176.314 174.600 -0.210 0.000 1.022 186 S CA 1.420 59.501 58.200 -0.198 0.000 0.983 186 S CB -0.204 62.880 63.200 -0.194 0.000 0.803 186 S HN 0.466 nan 8.310 nan 0.000 0.480 187 K N 0.702 120.986 120.400 -0.192 0.000 2.116 187 K HA 0.210 4.529 4.320 -0.001 0.000 0.203 187 K C 1.708 178.288 176.600 -0.032 0.000 1.052 187 K CA 0.729 56.918 56.287 -0.164 0.000 0.952 187 K CB -0.823 31.544 32.500 -0.220 0.000 0.729 187 K HN 0.510 nan 8.250 nan 0.000 0.446 188 F N 1.678 121.536 119.950 -0.154 0.000 2.126 188 F HA -0.267 4.259 4.527 -0.001 0.000 0.299 188 F C 2.469 178.169 175.800 -0.166 0.000 1.096 188 F CA 1.232 59.160 58.000 -0.120 0.000 1.255 188 F CB -0.337 38.598 39.000 -0.109 0.000 0.997 188 F HN 0.037 nan 8.300 nan 0.000 0.479 189 A N 0.317 123.071 122.820 -0.111 0.000 1.883 189 A HA -0.194 4.125 4.320 -0.001 0.000 0.217 189 A C 2.170 179.593 177.584 -0.268 0.000 1.186 189 A CA 1.590 53.360 52.037 -0.446 0.000 0.624 189 A CB -1.169 17.179 19.000 -1.086 0.000 0.822 189 A HN 0.401 nan 8.150 nan 0.000 0.444 190 L N -0.519 120.668 121.223 -0.060 0.000 2.081 190 L HA -0.231 4.108 4.340 -0.001 0.000 0.212 190 L C 2.435 179.506 176.870 0.335 0.000 1.080 190 L CA 1.726 56.756 54.840 0.317 0.000 0.754 190 L CB -0.515 41.602 42.059 0.098 0.000 0.893 190 L HN 0.457 nan 8.230 nan 0.000 0.433 191 D N -0.097 120.359 120.400 0.094 0.000 2.103 191 D HA -0.112 4.527 4.640 -0.001 0.000 0.199 191 D C 2.121 178.467 176.300 0.076 0.000 0.978 191 D CA 1.411 55.441 54.000 0.049 0.000 0.829 191 D CB -0.116 40.622 40.800 -0.103 0.000 0.981 191 D HN 0.177 nan 8.370 nan 0.000 0.464 192 G N -0.598 108.229 108.800 0.044 0.000 2.418 192 G HA2 -0.263 3.696 3.960 -0.001 0.000 0.217 192 G HA3 -0.263 3.696 3.960 -0.001 0.000 0.217 192 G C 1.633 176.566 174.900 0.055 0.000 1.158 192 G CA 0.643 45.758 45.100 0.024 0.000 0.771 192 G HN 0.341 nan 8.290 nan 0.000 0.545 193 F N 0.306 120.272 119.950 0.028 0.000 2.074 193 F HA 0.159 4.685 4.527 -0.001 0.000 0.293 193 F C 2.304 178.035 175.800 -0.116 0.000 1.116 193 F CA 1.228 59.222 58.000 -0.010 0.000 1.212 193 F CB -0.100 38.976 39.000 0.126 0.000 0.998 193 F HN 0.100 nan 8.300 nan 0.000 0.471 194 F N -0.178 119.895 119.950 0.204 0.000 2.407 194 F HA -0.108 4.419 4.527 -0.001 0.000 0.299 194 F C 2.564 178.302 175.800 -0.103 0.000 1.097 194 F CA 1.164 59.193 58.000 0.048 0.000 1.422 194 F CB -0.848 38.235 39.000 0.139 0.000 1.067 194 F HN -0.103 nan 8.300 nan 0.000 0.539 195 S N -1.076 114.666 115.700 0.070 0.000 2.387 195 S HA -0.161 4.308 4.470 -0.001 0.000 0.226 195 S C 2.296 176.833 174.600 -0.104 0.000 1.026 195 S CA 1.184 59.377 58.200 -0.011 0.000 0.972 195 S CB -0.356 62.840 63.200 -0.005 0.000 0.814 195 S HN 0.371 nan 8.310 nan 0.000 0.477 196 S N 2.087 117.680 115.700 -0.179 0.000 2.355 196 S HA -0.049 4.421 4.470 -0.001 0.000 0.222 196 S C 1.962 176.372 174.600 -0.316 0.000 1.031 196 S CA 1.250 59.306 58.200 -0.240 0.000 0.993 196 S CB -0.506 62.527 63.200 -0.278 0.000 0.859 196 S HN 0.633 nan 8.310 nan 0.000 0.453 197 I N -0.281 119.992 120.570 -0.495 0.000 2.614 197 I HA 0.014 4.183 4.170 -0.001 0.000 0.258 197 I C 2.418 178.189 176.117 -0.575 0.000 1.189 197 I CA 1.191 62.146 61.300 -0.575 0.000 1.462 197 I CB -0.417 37.114 38.000 -0.783 0.000 1.092 197 I HN 0.208 nan 8.210 nan 0.000 0.442 198 R N 1.982 122.265 120.500 -0.362 0.000 2.081 198 R HA -0.158 4.181 4.340 -0.001 0.000 0.235 198 R C 2.200 178.447 176.300 -0.088 0.000 1.131 198 R CA 1.699 57.671 56.100 -0.213 0.000 0.960 198 R CB -0.126 30.128 30.300 -0.076 0.000 0.856 198 R HN 0.420 nan 8.270 nan 0.000 0.436 199 K N 0.269 120.620 120.400 -0.081 0.000 2.097 199 K HA -0.140 4.179 4.320 -0.001 0.000 0.206 199 K C 2.034 178.638 176.600 0.006 0.000 1.049 199 K CA 1.737 58.011 56.287 -0.022 0.000 0.933 199 K CB -0.053 32.430 32.500 -0.028 0.000 0.717 199 K HN 0.369 nan 8.250 nan 0.000 0.442 200 E N 0.019 120.203 120.200 -0.027 0.000 2.085 200 E HA -0.194 4.155 4.350 -0.001 0.000 0.194 200 E C 1.828 178.548 176.600 0.200 0.000 0.994 200 E CA 1.191 57.621 56.400 0.050 0.000 0.801 200 E CB -0.118 29.587 29.700 0.009 0.000 0.743 200 E HN 0.316 nan 8.360 nan 0.000 0.453 201 Y N 0.338 120.626 120.300 -0.020 0.000 2.421 201 Y HA -0.081 4.469 4.550 -0.001 0.000 0.292 201 Y C 2.610 178.511 175.900 0.002 0.000 1.136 201 Y CA 0.706 58.804 58.100 -0.004 0.000 1.255 201 Y CB -0.570 37.895 38.460 0.009 0.000 0.991 201 Y HN 0.006 nan 8.280 nan 0.000 0.552 202 S N -0.384 115.415 115.700 0.166 0.000 2.478 202 S HA -0.042 4.427 4.470 -0.001 0.000 0.222 202 S C 2.015 176.652 174.600 0.062 0.000 1.008 202 S CA 0.850 59.108 58.200 0.097 0.000 0.928 202 S CB -0.514 62.729 63.200 0.072 0.000 0.781 202 S HN 0.213 nan 8.310 nan 0.000 0.518 203 V N -0.200 119.750 119.914 0.061 0.000 2.446 203 V HA 0.131 4.251 4.120 -0.001 0.000 0.244 203 V C 2.076 178.189 176.094 0.033 0.000 1.039 203 V CA 1.657 63.980 62.300 0.038 0.000 1.045 203 V CB -1.244 30.599 31.823 0.033 0.000 0.681 203 V HN 0.410 nan 8.190 nan 0.000 0.459 204 S N 0.208 115.934 115.700 0.044 0.000 2.547 204 S HA 0.066 4.535 4.470 -0.001 0.000 0.235 204 S C 0.866 175.466 174.600 -0.001 0.000 0.980 204 S CA 0.601 58.812 58.200 0.018 0.000 0.941 204 S CB -0.495 62.714 63.200 0.014 0.000 0.763 204 S HN 0.708 nan 8.310 nan 0.000 0.532 205 R N 0.020 120.530 120.500 0.016 0.000 3.336 205 R HA -0.126 4.213 4.340 -0.001 0.000 0.260 205 R C -1.049 175.234 176.300 -0.028 0.000 1.032 205 R CA 0.138 56.241 56.100 0.005 0.000 0.693 205 R CB -2.623 27.677 30.300 0.000 0.000 1.134 205 R HN 0.231 nan 8.270 nan 0.000 0.433 206 V N 2.026 121.906 119.914 -0.057 0.000 2.427 206 V HA 0.057 4.176 4.120 -0.001 0.000 0.268 206 V C 1.155 177.214 176.094 -0.057 0.000 1.046 206 V CA -0.201 62.003 62.300 -0.159 0.000 0.970 206 V CB 1.299 32.828 31.823 -0.490 0.000 1.001 206 V HN 0.263 nan 8.190 nan 0.000 0.476 207 N N 4.313 122.989 118.700 -0.040 0.000 3.250 207 N HA 0.159 4.899 4.740 -0.001 0.000 0.307 207 N C -0.625 174.902 175.510 0.028 0.000 1.355 207 N CA 0.086 53.143 53.050 0.011 0.000 1.192 207 N CB 1.130 39.621 38.487 0.007 0.000 1.478 207 N HN 0.401 nan 8.380 nan 0.000 0.543 208 V N 1.067 121.020 119.914 0.065 0.000 2.384 208 V HA 0.224 4.343 4.120 -0.001 0.000 0.287 208 V C 0.480 176.691 176.094 0.195 0.000 1.020 208 V CA -0.879 61.495 62.300 0.123 0.000 0.850 208 V CB 1.559 33.466 31.823 0.139 0.000 0.987 208 V HN 0.341 nan 8.190 nan 0.000 0.436 209 S N 6.021 121.801 115.700 0.133 0.000 2.601 209 S HA 0.709 5.178 4.470 -0.001 0.000 0.271 209 S C -0.510 174.160 174.600 0.117 0.000 1.305 209 S CA -0.554 57.715 58.200 0.115 0.000 1.022 209 S CB 1.037 64.282 63.200 0.074 0.000 0.940 209 S HN 0.515 nan 8.310 nan 0.000 0.525 210 I N 1.974 122.597 120.570 0.089 0.000 2.410 210 I HA 0.272 4.441 4.170 -0.001 0.000 0.286 210 I C -0.548 175.582 176.117 0.021 0.000 1.009 210 I CA -0.452 60.890 61.300 0.070 0.000 1.111 210 I CB 2.072 40.124 38.000 0.087 0.000 1.262 210 I HN 0.616 nan 8.210 nan 0.000 0.443 211 T N 6.983 121.528 114.554 -0.014 0.000 2.772 211 T HA 0.419 4.769 4.350 -0.001 0.000 0.288 211 T C -0.474 174.173 174.700 -0.089 0.000 0.994 211 T CA -0.365 61.704 62.100 -0.052 0.000 0.951 211 T CB 1.330 70.164 68.868 -0.058 0.000 0.933 211 T HN 0.211 nan 8.240 nan 0.000 0.447 212 L N 4.240 125.403 121.223 -0.100 0.000 2.275 212 L HA 0.525 4.864 4.340 -0.001 0.000 0.288 212 L C -0.699 176.071 176.870 -0.168 0.000 1.046 212 L CA -0.413 54.355 54.840 -0.121 0.000 0.805 212 L CB 0.258 42.263 42.059 -0.091 0.000 1.193 212 L HN 0.734 nan 8.230 nan 0.000 0.426 213 C N 4.849 124.065 119.300 -0.139 0.000 2.273 213 C HA 0.540 5.000 4.460 -0.001 0.000 0.328 213 C C 0.068 175.006 174.990 -0.088 0.000 1.275 213 C CA -1.096 57.839 59.018 -0.138 0.000 1.704 213 C CB 0.579 28.262 27.740 -0.096 0.000 2.326 213 C HN 0.536 nan 8.230 nan 0.000 0.517 214 V N 5.990 125.851 119.914 -0.088 0.000 2.304 214 V HA 0.322 4.441 4.120 -0.001 0.000 0.269 214 V C 0.037 176.199 176.094 0.114 0.000 1.036 214 V CA -0.005 62.319 62.300 0.040 0.000 0.840 214 V CB 0.185 32.094 31.823 0.143 0.000 1.036 214 V HN 0.698 nan 8.190 nan 0.000 0.466 215 L N 3.906 125.193 121.223 0.107 0.000 2.322 215 L HA 0.765 5.105 4.340 -0.001 0.000 0.279 215 L C 1.085 178.029 176.870 0.123 0.000 1.036 215 L CA -0.306 54.622 54.840 0.146 0.000 0.807 215 L CB 1.383 43.518 42.059 0.128 0.000 1.226 215 L HN 0.647 nan 8.230 nan 0.000 0.433 216 G N 1.229 110.100 108.800 0.119 0.000 2.525 216 G HA2 0.374 4.334 3.960 -0.001 0.000 0.287 216 G HA3 0.374 4.334 3.960 -0.001 0.000 0.287 216 G C -0.619 174.308 174.900 0.046 0.000 1.350 216 G CA -0.791 44.344 45.100 0.059 0.000 1.039 216 G HN 0.447 nan 8.290 nan 0.000 0.513 217 L N 0.347 121.570 121.223 0.000 0.000 2.628 217 L HA 0.157 4.497 4.340 -0.001 0.000 0.274 217 L C -0.252 176.641 176.870 0.039 0.000 1.209 217 L CA 0.334 55.171 54.840 -0.005 0.000 0.930 217 L CB -0.213 41.826 42.059 -0.034 0.000 1.183 217 L HN 0.142 nan 8.230 nan 0.000 0.492 218 I N 4.117 124.717 120.570 0.050 0.000 2.646 218 I HA 0.237 4.406 4.170 -0.001 0.000 0.299 218 I C 0.114 176.262 176.117 0.053 0.000 1.036 218 I CA -0.656 60.691 61.300 0.079 0.000 1.074 218 I CB 1.653 39.709 38.000 0.093 0.000 1.258 218 I HN 0.612 nan 8.210 nan 0.000 0.430 219 D N 1.465 121.902 120.400 0.061 0.000 2.663 219 D HA -0.021 4.618 4.640 -0.001 0.000 0.243 219 D C 0.698 177.022 176.300 0.039 0.000 1.218 219 D CA -0.290 53.738 54.000 0.046 0.000 0.846 219 D CB -0.700 40.131 40.800 0.052 0.000 1.014 219 D HN 0.580 nan 8.370 nan 0.000 0.476 220 T N -3.693 110.882 114.554 0.035 0.000 2.856 220 T HA 0.034 4.384 4.350 -0.001 0.000 0.306 220 T C 1.127 175.840 174.700 0.022 0.000 1.062 220 T CA -0.500 61.618 62.100 0.029 0.000 1.083 220 T CB 1.742 70.627 68.868 0.028 0.000 0.984 220 T HN 0.177 nan 8.240 nan 0.000 0.542 221 E N 0.754 120.966 120.200 0.020 0.000 2.077 221 E HA -0.137 4.213 4.350 -0.001 0.000 0.193 221 E C 2.098 178.705 176.600 0.011 0.000 0.989 221 E CA 1.489 57.899 56.400 0.016 0.000 0.800 221 E CB -0.442 29.266 29.700 0.014 0.000 0.746 221 E HN 0.810 nan 8.360 nan 0.000 0.452 222 T N 0.133 114.695 114.554 0.012 0.000 2.684 222 T HA -0.170 4.180 4.350 -0.001 0.000 0.267 222 T C 1.733 176.432 174.700 -0.000 0.000 1.036 222 T CA 1.391 63.497 62.100 0.009 0.000 1.148 222 T CB -0.295 68.583 68.868 0.016 0.000 0.863 222 T HN 0.353 nan 8.240 nan 0.000 0.436 223 A N 1.449 124.269 122.820 -0.000 0.000 1.898 223 A HA -0.021 4.299 4.320 -0.001 0.000 0.216 223 A C 2.293 179.870 177.584 -0.011 0.000 1.181 223 A CA 1.240 53.268 52.037 -0.015 0.000 0.620 223 A CB -0.509 18.485 19.000 -0.009 0.000 0.819 223 A HN 0.308 nan 8.150 nan 0.000 0.442 224 M N -0.475 119.126 119.600 0.002 0.000 2.108 224 M HA -0.136 4.343 4.480 -0.001 0.000 0.261 224 M C 1.905 178.207 176.300 0.003 0.000 1.066 224 M CA 1.699 57.003 55.300 0.007 0.000 1.107 224 M CB -1.158 31.451 32.600 0.015 0.000 1.356 224 M HN 0.253 nan 8.290 nan 0.000 0.406 225 K N 0.342 120.742 120.400 0.000 0.000 2.097 225 K HA 0.031 4.351 4.320 -0.001 0.000 0.205 225 K C 2.033 178.629 176.600 -0.008 0.000 1.050 225 K CA 1.498 57.784 56.287 -0.002 0.000 0.938 225 K CB -0.564 31.935 32.500 -0.001 0.000 0.718 225 K HN 0.340 nan 8.250 nan 0.000 0.442 226 A N 0.176 122.987 122.820 -0.015 0.000 2.014 226 A HA -0.065 4.255 4.320 -0.001 0.000 0.218 226 A C 1.993 179.561 177.584 -0.027 0.000 1.163 226 A CA 1.598 53.620 52.037 -0.026 0.000 0.652 226 A CB -0.370 18.605 19.000 -0.042 0.000 0.808 226 A HN 0.165 nan 8.150 nan 0.000 0.449 227 V N -2.793 117.108 119.914 -0.021 0.000 3.661 227 V HA 0.017 4.137 4.120 -0.001 0.000 0.271 227 V C 2.115 178.209 176.094 0.000 0.000 1.315 227 V CA 1.121 63.412 62.300 -0.015 0.000 1.072 227 V CB -0.659 31.151 31.823 -0.022 0.000 0.830 227 V HN 0.601 nan 8.190 nan 0.000 0.443 228 S N 2.392 118.094 115.700 0.003 0.000 2.414 228 S HA -0.138 4.332 4.470 -0.001 0.000 0.241 228 S C 1.473 176.080 174.600 0.012 0.000 1.079 228 S CA 1.564 59.770 58.200 0.011 0.000 1.087 228 S CB -1.686 61.518 63.200 0.007 0.000 0.927 228 S HN 1.219 nan 8.310 nan 0.000 0.456 232 H N 1.698 120.767 119.070 -0.002 0.000 2.800 232 H HA 0.670 5.225 4.556 -0.001 0.000 0.291 232 H C -0.464 174.863 175.328 -0.002 0.000 1.076 232 H CA 0.487 56.533 56.048 -0.004 0.000 1.452 232 H CB 0.630 30.387 29.762 -0.008 0.000 1.461 232 H HN 0.524 nan 8.280 nan 0.000 0.488 233 M N 4.613 124.095 119.600 -0.196 0.000 2.197 233 M HA 0.216 4.695 4.480 -0.001 0.000 0.301 233 M C -0.912 175.195 176.300 -0.321 0.000 0.987 233 M CA -0.596 54.557 55.300 -0.245 0.000 0.921 233 M CB 1.450 33.995 32.600 -0.092 0.000 1.569 233 M HN 0.664 nan 8.290 nan 0.000 0.431 234 Q N 3.423 122.993 119.800 -0.382 0.000 2.295 234 Q HA 0.604 4.944 4.340 -0.001 0.000 0.259 234 Q C -1.037 174.910 176.000 -0.087 0.000 0.976 234 Q CA -0.342 55.326 55.803 -0.225 0.000 0.923 234 Q CB 1.106 29.728 28.738 -0.194 0.000 1.185 234 Q HN 0.809 nan 8.270 nan 0.000 0.410 235 A N 3.190 125.996 122.820 -0.023 0.000 2.293 235 A HA 0.760 5.079 4.320 -0.001 0.000 0.302 235 A C -0.667 176.936 177.584 0.032 0.000 1.119 235 A CA -0.102 51.940 52.037 0.008 0.000 0.823 235 A CB 1.098 20.113 19.000 0.026 0.000 1.097 235 A HN 0.874 nan 8.150 nan 0.000 0.491 236 A N 1.565 124.425 122.820 0.065 0.000 2.294 236 A HA 0.790 5.109 4.320 -0.001 0.000 0.330 236 A C -2.777 174.906 177.584 0.165 0.000 1.133 236 A CA -1.957 50.150 52.037 0.117 0.000 0.836 236 A CB 0.290 19.381 19.000 0.151 0.000 1.190 236 A HN 0.547 nan 8.150 nan 0.000 0.492 237 P HA 0.114 nan 4.420 nan 0.000 0.276 237 P C 0.462 177.839 177.300 0.128 0.000 1.253 237 P CA -0.226 62.959 63.100 0.142 0.000 0.766 237 P CB 0.693 32.474 31.700 0.135 0.000 0.845 238 K N 3.095 123.549 120.400 0.089 0.000 2.160 238 K HA -0.252 4.067 4.320 -0.001 0.000 0.206 238 K C 0.778 177.407 176.600 0.049 0.000 1.047 238 K CA 1.802 58.123 56.287 0.056 0.000 0.930 238 K CB -0.356 32.176 32.500 0.054 0.000 0.720 238 K HN 0.203 nan 8.250 nan 0.000 0.450 239 E N 1.227 121.480 120.200 0.088 0.000 2.047 239 E HA -0.152 4.197 4.350 -0.001 0.000 0.191 239 E C 2.048 178.738 176.600 0.151 0.000 0.987 239 E CA 1.466 57.965 56.400 0.164 0.000 0.799 239 E CB -0.057 29.730 29.700 0.144 0.000 0.752 239 E HN 0.519 nan 8.360 nan 0.000 0.449 240 E N -0.052 120.173 120.200 0.043 0.000 2.072 240 E HA -0.197 4.152 4.350 -0.001 0.000 0.191 240 E C 2.023 178.396 176.600 -0.379 0.000 0.985 240 E CA 1.014 57.375 56.400 -0.066 0.000 0.801 240 E CB -0.119 29.623 29.700 0.070 0.000 0.750 240 E HN 0.336 nan 8.360 nan 0.000 0.452 241 C N 0.622 119.591 119.300 -0.552 0.000 2.386 241 C HA -0.205 4.255 4.460 -0.001 0.000 0.279 241 C C 2.917 177.639 174.990 -0.447 0.000 1.208 241 C CA 1.847 60.347 59.018 -0.864 0.000 1.747 241 C CB -1.291 26.187 27.740 -0.437 0.000 2.046 241 C HN 0.605 nan 8.230 nan 0.000 0.453 242 A N -0.106 122.590 122.820 -0.207 0.000 1.940 242 A HA -0.243 4.077 4.320 -0.001 0.000 0.221 242 A C 2.116 179.557 177.584 -0.239 0.000 1.190 242 A CA 2.378 54.348 52.037 -0.112 0.000 0.647 242 A CB -0.945 18.109 19.000 0.090 0.000 0.821 242 A HN 0.758 nan 8.150 nan 0.000 0.457 243 L N -0.787 120.187 121.223 -0.416 0.000 2.156 243 L HA -0.047 4.292 4.340 -0.001 0.000 0.208 243 L C 2.121 178.727 176.870 -0.441 0.000 1.095 243 L CA 1.939 56.419 54.840 -0.600 0.000 0.770 243 L CB -0.479 41.138 42.059 -0.737 0.000 0.914 243 L HN 0.310 nan 8.230 nan 0.000 0.439 244 E N -0.066 119.902 120.200 -0.387 0.000 2.106 244 E HA -0.169 4.180 4.350 -0.001 0.000 0.192 244 E C 2.313 178.754 176.600 -0.265 0.000 0.984 244 E CA 1.476 57.692 56.400 -0.307 0.000 0.806 244 E CB -0.239 29.284 29.700 -0.295 0.000 0.750 244 E HN 0.574 nan 8.360 nan 0.000 0.458 245 I N 0.450 120.867 120.570 -0.255 0.000 2.252 245 I HA -0.235 3.934 4.170 -0.001 0.000 0.245 245 I C 2.331 178.337 176.117 -0.185 0.000 1.102 245 I CA 0.848 62.036 61.300 -0.187 0.000 1.385 245 I CB -0.187 37.724 38.000 -0.148 0.000 1.064 245 I HN 0.027 nan 8.210 nan 0.000 0.414 246 I N 0.506 120.941 120.570 -0.227 0.000 2.353 246 I HA -0.245 3.924 4.170 -0.001 0.000 0.248 246 I C 2.481 178.412 176.117 -0.310 0.000 1.119 246 I CA 1.257 62.431 61.300 -0.209 0.000 1.417 246 I CB -0.261 37.626 38.000 -0.188 0.000 1.078 246 I HN 0.103 nan 8.210 nan 0.000 0.421 247 K N 0.555 120.651 120.400 -0.505 0.000 2.097 247 K HA -0.118 4.201 4.320 -0.001 0.000 0.206 247 K C 2.160 178.596 176.600 -0.273 0.000 1.049 247 K CA 1.516 57.400 56.287 -0.673 0.000 0.933 247 K CB -0.500 31.572 32.500 -0.714 0.000 0.717 247 K HN 0.447 nan 8.250 nan 0.000 0.442 248 G N 0.899 109.583 108.800 -0.193 0.000 2.402 248 G HA2 -0.199 3.760 3.960 -0.001 0.000 0.216 248 G HA3 -0.199 3.760 3.960 -0.001 0.000 0.216 248 G C 1.578 176.439 174.900 -0.064 0.000 1.162 248 G CA 0.965 46.000 45.100 -0.107 0.000 0.777 248 G HN 0.405 nan 8.290 nan 0.000 0.539 249 G N 1.274 110.033 108.800 -0.070 0.000 2.433 249 G HA2 0.011 3.970 3.960 -0.001 0.000 0.216 249 G HA3 0.011 3.970 3.960 -0.001 0.000 0.216 249 G C 2.115 177.026 174.900 0.019 0.000 1.186 249 G CA 1.690 46.776 45.100 -0.025 0.000 0.779 249 G HN 0.647 nan 8.290 nan 0.000 0.543 250 A N 0.481 123.326 122.820 0.042 0.000 1.927 250 A HA -0.015 4.305 4.320 -0.001 0.000 0.220 250 A C 2.295 179.954 177.584 0.125 0.000 1.185 250 A CA 1.526 53.644 52.037 0.136 0.000 0.639 250 A CB -0.413 18.785 19.000 0.330 0.000 0.820 250 A HN 0.381 nan 8.150 nan 0.000 0.451 251 L N -2.229 119.052 121.223 0.097 0.000 2.592 251 L HA 0.129 4.469 4.340 -0.001 0.000 0.227 251 L C 0.621 177.524 176.870 0.054 0.000 1.127 251 L CA 0.082 54.975 54.840 0.088 0.000 0.884 251 L CB -0.116 41.995 42.059 0.086 0.000 1.065 251 L HN 0.411 nan 8.230 nan 0.000 0.457 252 R N -0.123 120.402 120.500 0.042 0.000 3.770 252 R HA -0.188 4.151 4.340 -0.001 0.000 0.305 252 R C -0.015 176.302 176.300 0.028 0.000 1.184 252 R CA 0.369 56.491 56.100 0.037 0.000 0.823 252 R CB -2.003 28.325 30.300 0.048 0.000 1.285 252 R HN 0.506 nan 8.270 nan 0.000 0.499 253 Q N 0.470 120.277 119.800 0.012 0.000 2.394 253 Q HA 0.037 4.377 4.340 -0.001 0.000 0.248 253 Q C 1.046 177.038 176.000 -0.013 0.000 0.992 253 Q CA 0.022 55.826 55.803 0.002 0.000 0.888 253 Q CB 0.594 29.323 28.738 -0.016 0.000 1.257 253 Q HN 0.257 nan 8.270 nan 0.000 0.462 254 E N 1.018 121.213 120.200 -0.010 0.000 2.076 254 E HA -0.066 4.284 4.350 -0.001 0.000 0.190 254 E C -0.286 176.270 176.600 -0.074 0.000 0.979 254 E CA 0.889 57.279 56.400 -0.017 0.000 0.807 254 E CB 0.369 30.076 29.700 0.011 0.000 0.761 254 E HN 0.512 nan 8.360 nan 0.000 0.454 255 E N 0.544 120.667 120.200 -0.129 0.000 2.314 255 E HA 0.429 4.778 4.350 -0.001 0.000 0.272 255 E C -1.346 174.996 176.600 -0.430 0.000 0.884 255 E CA -0.491 55.715 56.400 -0.324 0.000 0.753 255 E CB 3.200 32.655 29.700 -0.409 0.000 1.213 255 E HN -0.171 nan 8.360 nan 0.000 0.432 256 V N 2.879 122.493 119.914 -0.499 0.000 2.495 256 V HA 0.367 4.486 4.120 -0.001 0.000 0.298 256 V C -1.369 174.426 176.094 -0.498 0.000 1.031 256 V CA -0.679 61.408 62.300 -0.355 0.000 0.871 256 V CB 0.831 32.545 31.823 -0.182 0.000 0.988 256 V HN 0.547 nan 8.190 nan 0.000 0.432 257 Y N 4.230 124.564 120.300 0.057 0.000 2.352 257 Y HA 0.651 5.201 4.550 -0.001 0.000 0.339 257 Y C -0.674 175.315 175.900 0.148 0.000 0.992 257 Y CA -0.752 57.393 58.100 0.075 0.000 1.100 257 Y CB 1.744 40.228 38.460 0.041 0.000 1.192 257 Y HN 0.626 nan 8.280 nan 0.000 0.458 258 Y N 2.559 122.940 120.300 0.134 0.000 2.307 258 Y HA 0.417 4.966 4.550 -0.001 0.000 0.323 258 Y C -1.606 174.338 175.900 0.073 0.000 1.100 258 Y CA -0.842 57.305 58.100 0.077 0.000 1.140 258 Y CB 1.376 39.854 38.460 0.029 0.000 1.159 258 Y HN 0.805 nan 8.280 nan 0.000 0.436 259 D N 1.098 121.293 120.400 -0.342 0.000 2.596 259 D HA 0.320 4.959 4.640 -0.001 0.000 0.262 259 D C 0.228 176.316 176.300 -0.354 0.000 1.210 259 D CA 0.037 53.898 54.000 -0.231 0.000 0.873 259 D CB 1.936 42.704 40.800 -0.054 0.000 1.408 259 D HN 0.315 nan 8.370 nan 0.000 0.441 260 S N -0.041 115.536 115.700 -0.205 0.000 2.436 260 S HA 0.057 4.526 4.470 -0.001 0.000 0.228 260 S C 0.972 175.508 174.600 -0.107 0.000 1.014 260 S CA 0.071 58.172 58.200 -0.165 0.000 0.950 260 S CB -0.046 63.096 63.200 -0.096 0.000 0.784 260 S HN 0.276 nan 8.310 nan 0.000 0.504 261 S N 0.494 116.152 115.700 -0.071 0.000 2.513 261 S HA 0.480 4.949 4.470 -0.001 0.000 0.276 261 S C 0.815 175.430 174.600 0.025 0.000 1.254 261 S CA -0.773 57.413 58.200 -0.024 0.000 1.053 261 S CB 0.487 63.689 63.200 0.004 0.000 0.958 261 S HN 0.437 nan 8.310 nan 0.000 0.491 262 L N 4.010 125.273 121.223 0.067 0.000 2.217 262 L HA 0.004 4.343 4.340 -0.001 0.000 0.211 262 L C 1.609 178.616 176.870 0.228 0.000 1.107 262 L CA 0.787 55.699 54.840 0.121 0.000 0.783 262 L CB -0.286 41.863 42.059 0.150 0.000 0.919 262 L HN 0.683 nan 8.230 nan 0.000 0.442 263 W N 0.423 121.698 121.300 -0.042 0.000 2.379 263 W HA -0.117 4.542 4.660 -0.001 0.000 0.307 263 W C 2.762 179.255 176.519 -0.043 0.000 1.200 263 W CA 1.351 58.673 57.345 -0.039 0.000 1.297 263 W CB -1.169 28.273 29.460 -0.029 0.000 1.140 263 W HN 0.017 nan 8.180 nan 0.000 0.507 264 T N -0.474 114.198 114.554 0.198 0.000 2.708 264 T HA -0.186 4.163 4.350 -0.001 0.000 0.266 264 T C 1.655 176.376 174.700 0.035 0.000 1.037 264 T CA 2.419 64.582 62.100 0.105 0.000 1.146 264 T CB -0.858 68.067 68.868 0.095 0.000 0.865 264 T HN 0.034 nan 8.240 nan 0.000 0.435 265 T N 2.250 116.816 114.554 0.021 0.000 2.822 265 T HA -0.030 4.320 4.350 -0.001 0.000 0.270 265 T C 1.772 176.399 174.700 -0.123 0.000 1.064 265 T CA 0.749 62.836 62.100 -0.022 0.000 1.131 265 T CB -0.247 68.617 68.868 -0.006 0.000 0.858 265 T HN 0.201 nan 8.240 nan 0.000 0.483 266 L N -0.132 121.031 121.223 -0.099 0.000 2.168 266 L HA 0.235 4.574 4.340 -0.001 0.000 0.203 266 L C 1.959 178.718 176.870 -0.185 0.000 1.078 266 L CA 1.044 55.790 54.840 -0.156 0.000 0.780 266 L CB -0.141 41.835 42.059 -0.139 0.000 0.939 266 L HN 0.275 nan 8.230 nan 0.000 0.451 267 L N -0.423 120.721 121.223 -0.130 0.000 2.554 267 L HA -0.097 4.243 4.340 -0.001 0.000 0.226 267 L C 2.015 178.825 176.870 -0.100 0.000 1.137 267 L CA 0.088 54.860 54.840 -0.114 0.000 0.863 267 L CB 0.178 42.193 42.059 -0.072 0.000 0.985 267 L HN 0.239 nan 8.230 nan 0.000 0.451 268 I N -0.234 120.261 120.570 -0.125 0.000 3.419 268 I HA -0.026 4.143 4.170 -0.001 0.000 0.286 268 I C 1.639 177.640 176.117 -0.194 0.000 1.268 268 I CA 0.236 61.481 61.300 -0.091 0.000 1.414 268 I CB -0.242 37.759 38.000 0.002 0.000 1.074 268 I HN 0.127 nan 8.210 nan 0.000 0.457 269 R N 1.040 121.326 120.500 -0.356 0.000 2.637 269 R HA 0.215 4.555 4.340 -0.001 0.000 0.269 269 R C -0.242 175.979 176.300 -0.130 0.000 1.089 269 R CA -0.374 55.539 56.100 -0.312 0.000 1.177 269 R CB 0.007 30.051 30.300 -0.427 0.000 1.091 269 R HN 0.033 nan 8.270 nan 0.000 0.540 270 N N 1.557 120.219 118.700 -0.064 0.000 2.804 270 N HA 0.179 4.918 4.740 -0.001 0.000 0.251 270 N C -1.972 173.520 175.510 -0.029 0.000 1.250 270 N CA -2.182 50.843 53.050 -0.042 0.000 0.820 270 N CB 1.071 39.544 38.487 -0.023 0.000 1.156 270 N HN 0.363 nan 8.380 nan 0.000 0.512 271 P HA -0.065 nan 4.420 nan 0.000 0.218 271 P C 1.082 178.370 177.300 -0.019 0.000 1.149 271 P CA 0.763 63.843 63.100 -0.033 0.000 0.817 271 P CB 0.493 32.164 31.700 -0.049 0.000 0.785 272 S N 0.238 115.926 115.700 -0.019 0.000 2.383 272 S HA -0.179 4.291 4.470 -0.001 0.000 0.229 272 S C 2.158 176.760 174.600 0.005 0.000 1.030 272 S CA 1.448 59.643 58.200 -0.008 0.000 1.002 272 S CB -0.650 62.543 63.200 -0.012 0.000 0.829 272 S HN 0.262 nan 8.310 nan 0.000 0.467 273 R N 1.336 121.837 120.500 0.002 0.000 2.073 273 R HA 0.002 4.342 4.340 -0.001 0.000 0.229 273 R C 2.041 178.359 176.300 0.030 0.000 1.120 273 R CA 1.307 57.411 56.100 0.007 0.000 0.967 273 R CB -0.129 30.170 30.300 -0.003 0.000 0.862 273 R HN 0.249 nan 8.270 nan 0.000 0.436 274 K N 0.281 120.701 120.400 0.034 0.000 2.063 274 K HA -0.134 4.185 4.320 -0.001 0.000 0.208 274 K C 2.099 178.755 176.600 0.093 0.000 1.048 274 K CA 1.780 58.103 56.287 0.061 0.000 0.928 274 K CB -0.186 32.338 32.500 0.039 0.000 0.713 274 K HN 0.230 nan 8.250 nan 0.000 0.442 275 I N 0.710 121.314 120.570 0.058 0.000 2.113 275 I HA -0.287 3.882 4.170 -0.001 0.000 0.238 275 I C 2.296 178.501 176.117 0.146 0.000 1.070 275 I CA 0.702 62.048 61.300 0.077 0.000 1.332 275 I CB -0.236 37.783 38.000 0.031 0.000 1.044 275 I HN 0.087 nan 8.210 nan 0.000 0.402 276 L N 1.003 122.284 121.223 0.097 0.000 2.013 276 L HA -0.276 4.063 4.340 -0.001 0.000 0.212 276 L C 2.398 179.343 176.870 0.124 0.000 1.073 276 L CA 1.993 56.889 54.840 0.094 0.000 0.753 276 L CB -0.766 41.317 42.059 0.040 0.000 0.890 276 L HN 0.254 nan 8.230 nan 0.000 0.432 277 E N -1.677 118.588 120.200 0.108 0.000 2.153 277 E HA -0.269 4.081 4.350 -0.001 0.000 0.194 277 E C 2.073 178.785 176.600 0.186 0.000 0.988 277 E CA 1.443 57.910 56.400 0.112 0.000 0.811 277 E CB -0.312 29.430 29.700 0.070 0.000 0.746 277 E HN 0.564 nan 8.360 nan 0.000 0.466 278 F N 1.134 121.126 119.950 0.070 0.000 2.206 278 F HA -0.071 4.455 4.527 -0.001 0.000 0.298 278 F C 1.864 177.710 175.800 0.077 0.000 1.090 278 F CA 0.918 58.958 58.000 0.066 0.000 1.323 278 F CB 0.096 39.123 39.000 0.043 0.000 1.028 278 F HN -0.102 nan 8.300 nan 0.000 0.492 279 L N -0.865 120.525 121.223 0.279 0.000 2.093 279 L HA -0.226 4.113 4.340 -0.001 0.000 0.208 279 L C 2.338 179.268 176.870 0.101 0.000 1.085 279 L CA 1.579 56.530 54.840 0.185 0.000 0.755 279 L CB -1.020 41.156 42.059 0.194 0.000 0.904 279 L HN 0.274 nan 8.230 nan 0.000 0.435 280 Y N 0.585 120.886 120.300 0.002 0.000 2.200 280 Y HA -0.268 4.282 4.550 -0.001 0.000 0.290 280 Y C 2.873 178.757 175.900 -0.026 0.000 1.137 280 Y CA 1.669 59.746 58.100 -0.037 0.000 1.163 280 Y CB -0.087 38.279 38.460 -0.156 0.000 0.988 280 Y HN 0.189 nan 8.280 nan 0.000 0.518 281 S N -1.218 114.451 115.700 -0.051 0.000 2.496 281 S HA -0.087 4.383 4.470 -0.001 0.000 0.224 281 S C 1.437 175.886 174.600 -0.252 0.000 0.996 281 S CA 0.844 58.954 58.200 -0.151 0.000 0.927 281 S CB -0.997 62.177 63.200 -0.044 0.000 0.774 281 S HN 0.552 nan 8.310 nan 0.000 0.524 282 T N -1.749 112.613 114.554 -0.321 0.000 3.273 282 T HA 0.451 4.801 4.350 -0.001 0.000 0.254 282 T C 0.870 175.473 174.700 -0.161 0.000 1.002 282 T CA 0.167 62.094 62.100 -0.288 0.000 0.913 282 T CB 0.391 69.009 68.868 -0.416 0.000 1.056 282 T HN 0.261 nan 8.240 nan 0.000 0.576 283 S N -1.411 114.206 115.700 -0.139 0.000 2.769 283 S HA 0.317 4.786 4.470 -0.001 0.000 0.258 283 S C 0.430 174.938 174.600 -0.154 0.000 1.080 283 S CA -0.339 57.815 58.200 -0.077 0.000 0.943 283 S CB 0.186 63.429 63.200 0.072 0.000 0.893 283 S HN 0.469 nan 8.310 nan 0.000 0.490 284 Y N 1.976 122.034 120.300 -0.402 0.000 2.447 284 Y HA 0.400 4.949 4.550 -0.001 0.000 0.286 284 Y C 0.909 176.672 175.900 -0.228 0.000 1.153 284 Y CA 0.556 58.428 58.100 -0.379 0.000 1.241 284 Y CB -0.362 37.691 38.460 -0.677 0.000 1.284 284 Y HN 0.582 nan 8.280 nan 0.000 0.520 285 N N 0.000 118.662 118.700 -0.063 0.000 1.763 285 N HA 0.000 4.739 4.740 -0.001 0.000 0.220 285 N CA 0.000 53.026 53.050 -0.040 0.000 0.885 285 N CB 0.000 38.452 38.487 -0.058 0.000 1.341 285 N HN 0.000 nan 8.380 nan 0.000 0.667