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 3fpm_1_A DATA FIRST_RESID 44 DATA SEQUENCE PQFHVKSGLQ IKKNAIIDDY KVTSQVLGLG INGKVLQIFN KRTQEKFALK DATA SEQUENCE MLQDCPKARR EVELHWRASQ CPHIVRIVDV YENLYAGRKC LLIVMECLDG DATA SEQUENCE GELFSRIQDR GDQAFTEREA SEIMKSIGEA IQYLHSINIA HRDVKPENLL DATA SEQUENCE YTSKRPNAIL KLTDFGFAKE TTSXXXXXXX XXTPYYVAPE VLGPEKYDKS DATA SEQUENCE CDMWSLGVIM YILLCGYPPF XXXXXXXXXX GMKTRIRMGQ YEFPNPEWSE DATA SEQUENCE VSEEVKMLIR NLLKTEPTQR MTITEFMNHP WIMQSTKVPQ TPLHTSRVLK DATA SEQUENCE ED 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 44 P HA 0.000 nan 4.420 nan 0.000 0.216 44 P C 0.000 177.300 177.300 0.001 0.000 1.155 44 P CA 0.000 63.098 63.100 -0.003 0.000 0.800 44 P CB 0.000 31.689 31.700 -0.019 0.000 0.726 45 Q N 1.731 121.526 119.800 -0.008 0.000 2.331 45 Q HA 0.743 5.083 4.340 -0.000 0.000 0.267 45 Q C -2.032 173.919 176.000 -0.081 0.000 1.006 45 Q CA -0.418 55.342 55.803 -0.073 0.000 0.818 45 Q CB 1.402 30.061 28.738 -0.132 0.000 1.276 45 Q HN 0.453 nan 8.270 nan 0.000 0.450 46 F N 5.051 124.825 119.950 -0.292 0.000 2.824 46 F HA 0.370 4.897 4.527 -0.000 0.000 0.375 46 F C -0.947 174.751 175.800 -0.170 0.000 1.190 46 F CA -0.706 57.173 58.000 -0.202 0.000 1.180 46 F CB 0.687 39.635 39.000 -0.087 0.000 1.477 46 F HN 0.625 nan 8.300 nan 0.000 0.542 47 H N 4.417 123.335 119.070 -0.254 0.000 2.899 47 H HA 0.446 5.002 4.556 -0.000 0.000 0.303 47 H C -0.469 174.635 175.328 -0.372 0.000 1.042 47 H CA 0.104 56.018 56.048 -0.223 0.000 1.479 47 H CB 1.497 31.178 29.762 -0.134 0.000 1.493 47 H HN 0.402 nan 8.280 nan 0.000 0.534 48 V N 4.532 124.373 119.914 -0.121 0.000 2.891 48 V HA 0.271 4.391 4.120 -0.000 0.000 0.304 48 V C -1.168 174.920 176.094 -0.010 0.000 1.171 48 V CA -0.885 61.340 62.300 -0.125 0.000 0.943 48 V CB 2.305 34.024 31.823 -0.174 0.000 1.037 48 V HN 0.629 nan 8.190 nan 0.000 0.427 49 K N 2.717 123.119 120.400 0.003 0.000 2.280 49 K HA 0.652 4.972 4.320 -0.000 0.000 0.234 49 K C -0.145 176.511 176.600 0.095 0.000 1.028 49 K CA -0.657 55.648 56.287 0.030 0.000 0.882 49 K CB 1.763 34.251 32.500 -0.020 0.000 1.194 49 K HN 0.662 nan 8.250 nan 0.000 0.458 50 S N 0.026 115.815 115.700 0.149 0.000 2.585 50 S HA 0.324 4.794 4.470 -0.000 0.000 0.273 50 S C 0.551 175.382 174.600 0.385 0.000 1.339 50 S CA -0.618 57.721 58.200 0.231 0.000 1.028 50 S CB 0.893 64.249 63.200 0.259 0.000 0.906 50 S HN 0.660 nan 8.310 nan 0.000 0.528 51 G N 0.126 109.078 108.800 0.253 0.000 2.547 51 G HA2 0.466 4.426 3.960 -0.000 0.000 0.291 51 G HA3 0.466 4.426 3.960 -0.000 0.000 0.291 51 G C -0.650 174.169 174.900 -0.134 0.000 1.211 51 G CA -0.729 44.495 45.100 0.206 0.000 0.950 51 G HN 0.570 nan 8.290 nan 0.000 0.504 52 L N 0.005 120.889 121.223 -0.565 0.000 2.385 52 L HA 0.341 4.681 4.340 -0.000 0.000 0.281 52 L C 0.320 176.797 176.870 -0.655 0.000 1.106 52 L CA -0.203 53.911 54.840 -1.210 0.000 0.856 52 L CB 0.870 42.312 42.059 -1.027 0.000 1.186 52 L HN 0.470 nan 8.230 nan 0.000 0.453 53 Q N 5.150 124.559 119.800 -0.651 0.000 2.390 53 Q HA 0.420 4.760 4.340 -0.000 0.000 0.249 53 Q C -0.972 174.792 176.000 -0.394 0.000 0.996 53 Q CA -0.012 55.557 55.803 -0.390 0.000 0.899 53 Q CB 0.552 29.121 28.738 -0.283 0.000 1.216 53 Q HN 0.702 nan 8.270 nan 0.000 0.465 54 I N 4.548 124.935 120.570 -0.305 0.000 2.294 54 I HA 0.168 4.338 4.170 -0.000 0.000 0.295 54 I C 0.174 176.159 176.117 -0.220 0.000 1.098 54 I CA -0.352 60.789 61.300 -0.265 0.000 1.277 54 I CB 0.358 38.245 38.000 -0.188 0.000 1.434 54 I HN 0.362 nan 8.210 nan 0.000 0.498 55 K N 5.466 125.683 120.400 -0.306 0.000 2.350 55 K HA 0.122 4.442 4.320 -0.000 0.000 0.279 55 K C 0.555 177.129 176.600 -0.044 0.000 1.027 55 K CA -0.312 55.841 56.287 -0.222 0.000 0.969 55 K CB 1.096 33.345 32.500 -0.418 0.000 0.954 55 K HN 0.276 nan 8.250 nan 0.000 0.474 56 K N 1.146 121.558 120.400 0.020 0.000 2.348 56 K HA 0.011 4.331 4.320 -0.000 0.000 0.194 56 K C 0.390 177.047 176.600 0.095 0.000 1.052 56 K CA 0.226 56.544 56.287 0.052 0.000 1.004 56 K CB 0.043 32.552 32.500 0.014 0.000 0.873 56 K HN 0.670 nan 8.250 nan 0.000 0.523 57 N N 0.876 119.649 118.700 0.121 0.000 2.371 57 N HA 0.039 4.779 4.740 -0.000 0.000 0.243 57 N C -0.258 175.315 175.510 0.104 0.000 1.287 57 N CA 0.025 53.137 53.050 0.104 0.000 0.911 57 N CB 0.688 39.232 38.487 0.096 0.000 1.142 57 N HN -0.065 nan 8.380 nan 0.000 0.451 58 A N 1.238 124.071 122.820 0.022 0.000 2.511 58 A HA 0.072 4.392 4.320 -0.000 0.000 0.242 58 A C 1.462 178.942 177.584 -0.173 0.000 1.069 58 A CA -0.523 51.482 52.037 -0.054 0.000 0.763 58 A CB -0.295 18.681 19.000 -0.040 0.000 1.001 58 A HN 0.861 nan 8.150 nan 0.000 0.498 59 I N 2.721 123.075 120.570 -0.359 0.000 2.454 59 I HA -0.211 3.959 4.170 -0.000 0.000 0.254 59 I C 1.917 177.890 176.117 -0.241 0.000 1.156 59 I CA 1.664 62.594 61.300 -0.617 0.000 1.433 59 I CB -0.097 37.479 38.000 -0.707 0.000 1.082 59 I HN 0.836 nan 8.210 nan 0.000 0.432 60 I N -1.962 118.520 120.570 -0.147 0.000 2.700 60 I HA -0.206 3.964 4.170 -0.000 0.000 0.261 60 I C 1.530 177.619 176.117 -0.046 0.000 1.219 60 I CA 1.124 62.384 61.300 -0.066 0.000 1.463 60 I CB -0.758 37.211 38.000 -0.050 0.000 1.092 60 I HN 0.084 nan 8.210 nan 0.000 0.452 61 D N 1.973 122.338 120.400 -0.060 0.000 2.117 61 D HA -0.143 4.497 4.640 -0.000 0.000 0.198 61 D C 1.589 177.849 176.300 -0.065 0.000 0.982 61 D CA 1.438 55.413 54.000 -0.043 0.000 0.828 61 D CB -0.198 40.588 40.800 -0.023 0.000 0.967 61 D HN 0.491 nan 8.370 nan 0.000 0.464 62 D N -1.710 118.631 120.400 -0.098 0.000 2.388 62 D HA 0.047 4.687 4.640 -0.000 0.000 0.208 62 D C -0.173 175.846 176.300 -0.468 0.000 1.035 62 D CA 0.312 54.164 54.000 -0.247 0.000 0.875 62 D CB 0.405 41.087 40.800 -0.198 0.000 0.984 62 D HN 0.236 nan 8.370 nan 0.000 0.508 63 Y N -0.046 120.220 120.300 -0.057 0.000 2.492 63 Y HA 0.318 4.868 4.550 -0.000 0.000 0.346 63 Y C -0.056 175.845 175.900 0.001 0.000 0.997 63 Y CA -1.537 56.556 58.100 -0.012 0.000 1.025 63 Y CB 1.673 40.099 38.460 -0.058 0.000 1.263 63 Y HN -0.418 nan 8.280 nan 0.000 0.454 64 K N 1.875 122.416 120.400 0.236 0.000 2.276 64 K HA 0.569 4.889 4.320 -0.000 0.000 0.285 64 K C -1.687 175.026 176.600 0.188 0.000 1.062 64 K CA -0.203 56.195 56.287 0.184 0.000 0.918 64 K CB 0.565 33.184 32.500 0.197 0.000 1.055 64 K HN 0.455 nan 8.250 nan 0.000 0.477 65 V N 5.409 125.381 119.914 0.098 0.000 2.350 65 V HA 0.287 4.407 4.120 -0.000 0.000 0.276 65 V C 0.436 176.566 176.094 0.061 0.000 1.028 65 V CA -0.552 61.775 62.300 0.045 0.000 0.860 65 V CB 0.803 32.606 31.823 -0.033 0.000 0.990 65 V HN 1.045 nan 8.190 nan 0.000 0.453 66 T N 1.276 115.874 114.554 0.073 0.000 2.810 66 T HA 0.269 4.619 4.350 -0.000 0.000 0.277 66 T C 0.915 175.640 174.700 0.043 0.000 0.973 66 T CA 0.069 62.220 62.100 0.084 0.000 0.949 66 T CB 1.402 70.347 68.868 0.128 0.000 1.075 66 T HN 0.718 nan 8.240 nan 0.000 0.537 67 S N -1.146 114.584 115.700 0.049 0.000 2.582 67 S HA 0.169 4.639 4.470 -0.000 0.000 0.234 67 S C 0.371 174.993 174.600 0.037 0.000 0.961 67 S CA -0.681 57.542 58.200 0.038 0.000 0.953 67 S CB -0.536 62.688 63.200 0.040 0.000 0.800 67 S HN 0.861 nan 8.310 nan 0.000 0.471 68 Q N 1.642 121.465 119.800 0.038 0.000 2.279 68 Q HA 0.497 4.837 4.340 -0.000 0.000 0.256 68 Q C -1.042 174.969 176.000 0.018 0.000 0.937 68 Q CA -0.523 55.300 55.803 0.033 0.000 0.933 68 Q CB 1.136 29.900 28.738 0.044 0.000 1.189 68 Q HN 0.261 nan 8.270 nan 0.000 0.417 69 V N 6.149 126.076 119.914 0.021 0.000 2.539 69 V HA 0.203 4.323 4.120 -0.000 0.000 0.292 69 V C 0.565 176.669 176.094 0.017 0.000 1.045 69 V CA -0.335 61.976 62.300 0.019 0.000 0.945 69 V CB 1.399 33.238 31.823 0.026 0.000 0.993 69 V HN 0.930 nan 8.190 nan 0.000 0.464 70 L N 2.935 124.167 121.223 0.014 0.000 3.039 70 L HA 0.579 4.919 4.340 -0.000 0.000 0.269 70 L C 0.753 177.639 176.870 0.028 0.000 1.169 70 L CA 0.324 55.174 54.840 0.017 0.000 0.986 70 L CB 0.934 42.997 42.059 0.006 0.000 1.377 70 L HN 0.822 nan 8.230 nan 0.000 0.575 71 G N 0.604 109.422 108.800 0.031 0.000 2.733 71 G HA2 0.600 4.560 3.960 -0.000 0.000 0.297 71 G HA3 0.600 4.560 3.960 -0.000 0.000 0.297 71 G C -1.930 172.995 174.900 0.041 0.000 1.452 71 G CA -0.315 44.809 45.100 0.040 0.000 0.940 71 G HN -0.121 nan 8.290 nan 0.000 0.547 72 L N 0.720 121.970 121.223 0.046 0.000 2.388 72 L HA 0.938 5.278 4.340 -0.000 0.000 0.264 72 L C 0.594 177.496 176.870 0.053 0.000 0.998 72 L CA -0.461 54.406 54.840 0.046 0.000 0.817 72 L CB 2.628 44.712 42.059 0.042 0.000 1.338 72 L HN 0.942 nan 8.230 nan 0.000 0.414 73 G N 0.720 109.551 108.800 0.051 0.000 2.663 73 G HA2 0.319 4.279 3.960 -0.000 0.000 0.299 73 G HA3 0.319 4.279 3.960 -0.000 0.000 0.299 73 G C -0.136 174.793 174.900 0.047 0.000 1.372 73 G CA -0.489 44.645 45.100 0.057 0.000 0.781 73 G HN 0.607 nan 8.290 nan 0.000 0.491 74 I N 0.075 120.674 120.570 0.049 0.000 2.617 74 I HA -0.040 4.130 4.170 -0.000 0.000 0.256 74 I C 1.906 178.038 176.117 0.026 0.000 1.167 74 I CA 1.249 62.572 61.300 0.038 0.000 1.469 74 I CB 0.106 38.132 38.000 0.044 0.000 1.098 74 I HN 0.503 nan 8.210 nan 0.000 0.436 75 N N 0.642 119.353 118.700 0.019 0.000 2.424 75 N HA 0.161 4.901 4.740 -0.000 0.000 0.178 75 N C 0.747 176.268 175.510 0.018 0.000 1.060 75 N CA 0.986 54.039 53.050 0.005 0.000 0.901 75 N CB 0.288 38.761 38.487 -0.025 0.000 0.979 75 N HN 0.417 nan 8.380 nan 0.000 0.451 76 G N -1.661 107.156 108.800 0.029 0.000 2.360 76 G HA2 0.473 4.433 3.960 -0.000 0.000 0.276 76 G HA3 0.473 4.433 3.960 -0.000 0.000 0.276 76 G C -1.849 173.076 174.900 0.042 0.000 1.256 76 G CA -0.088 45.036 45.100 0.040 0.000 0.890 76 G HN 0.402 nan 8.290 nan 0.000 0.486 77 K N -1.112 119.313 120.400 0.042 0.000 2.395 77 K HA 0.899 5.219 4.320 -0.000 0.000 0.247 77 K C -0.984 175.631 176.600 0.025 0.000 0.973 77 K CA -0.439 55.870 56.287 0.037 0.000 0.828 77 K CB 2.082 34.606 32.500 0.041 0.000 1.272 77 K HN 1.439 nan 8.250 nan 0.000 0.439 78 V N 2.865 122.792 119.914 0.022 0.000 2.378 78 V HA 0.519 4.639 4.120 -0.000 0.000 0.288 78 V C -0.535 175.559 176.094 -0.001 0.000 1.016 78 V CA -0.657 61.650 62.300 0.011 0.000 0.840 78 V CB 0.695 32.534 31.823 0.026 0.000 0.994 78 V HN 0.748 nan 8.190 nan 0.000 0.431 79 L N 3.496 124.705 121.223 -0.023 0.000 2.322 79 L HA 0.601 4.941 4.340 -0.000 0.000 0.269 79 L C 0.007 176.841 176.870 -0.059 0.000 1.012 79 L CA -0.606 54.214 54.840 -0.033 0.000 0.815 79 L CB 1.785 43.820 42.059 -0.040 0.000 1.295 79 L HN 0.558 nan 8.230 nan 0.000 0.438 80 Q N 2.414 122.172 119.800 -0.071 0.000 2.274 80 Q HA 0.589 4.929 4.340 -0.000 0.000 0.256 80 Q C -1.083 174.800 176.000 -0.195 0.000 0.927 80 Q CA -0.411 55.302 55.803 -0.150 0.000 0.939 80 Q CB 1.250 29.895 28.738 -0.156 0.000 1.201 80 Q HN 0.522 nan 8.270 nan 0.000 0.426 81 I N -0.574 119.838 120.570 -0.262 0.000 2.892 81 I HA 0.624 4.794 4.170 -0.000 0.000 0.306 81 I C -1.338 174.617 176.117 -0.269 0.000 1.078 81 I CA -1.152 60.047 61.300 -0.167 0.000 1.032 81 I CB 1.759 39.712 38.000 -0.078 0.000 1.229 81 I HN 0.375 nan 8.210 nan 0.000 0.435 82 F N 1.862 121.960 119.950 0.248 0.000 2.495 82 F HA 0.416 4.943 4.527 -0.000 0.000 0.327 82 F C 0.282 176.316 175.800 0.390 0.000 1.103 82 F CA -0.638 57.531 58.000 0.283 0.000 0.949 82 F CB 1.455 40.539 39.000 0.139 0.000 1.142 82 F HN 0.504 nan 8.300 nan 0.000 0.457 83 N N 3.099 122.171 118.700 0.620 0.000 2.431 83 N HA 0.037 4.777 4.740 -0.000 0.000 0.265 83 N C 0.913 176.493 175.510 0.115 0.000 1.184 83 N CA 0.358 53.565 53.050 0.263 0.000 0.943 83 N CB 0.742 39.457 38.487 0.381 0.000 1.080 83 N HN 0.619 nan 8.380 nan 0.000 0.477 84 K N 2.803 123.183 120.400 -0.033 0.000 2.103 84 K HA -0.158 4.162 4.320 -0.000 0.000 0.207 84 K C 1.678 178.271 176.600 -0.011 0.000 1.048 84 K CA 1.051 57.331 56.287 -0.013 0.000 0.930 84 K CB 0.198 32.666 32.500 -0.054 0.000 0.716 84 K HN 0.505 nan 8.250 nan 0.000 0.444 85 R N 0.407 120.887 120.500 -0.034 0.000 2.052 85 R HA -0.079 4.261 4.340 -0.000 0.000 0.226 85 R C 2.281 178.596 176.300 0.024 0.000 1.145 85 R CA 1.969 58.061 56.100 -0.013 0.000 0.952 85 R CB -0.170 30.112 30.300 -0.029 0.000 0.847 85 R HN 0.303 nan 8.270 nan 0.000 0.431 86 T N -2.739 111.851 114.554 0.060 0.000 3.067 86 T HA -0.014 4.336 4.350 -0.000 0.000 0.257 86 T C 0.863 175.620 174.700 0.095 0.000 1.105 86 T CA 0.650 62.801 62.100 0.086 0.000 1.104 86 T CB 0.230 69.177 68.868 0.132 0.000 0.925 86 T HN 0.282 nan 8.240 nan 0.000 0.498 87 Q N 1.276 121.150 119.800 0.123 0.000 2.465 87 Q HA -0.176 4.164 4.340 -0.000 0.000 0.248 87 Q C -0.117 176.003 176.000 0.199 0.000 0.819 87 Q CA 1.291 57.167 55.803 0.122 0.000 1.219 87 Q CB -1.950 26.807 28.738 0.032 0.000 1.472 87 Q HN 0.939 nan 8.270 nan 0.000 0.630 88 E N -0.631 119.708 120.200 0.231 0.000 2.232 88 E HA 0.511 4.861 4.350 -0.000 0.000 0.265 88 E C -0.635 175.998 176.600 0.054 0.000 1.001 88 E CA -1.106 55.368 56.400 0.124 0.000 0.870 88 E CB 1.169 30.836 29.700 -0.055 0.000 1.175 88 E HN 0.158 nan 8.360 nan 0.000 0.407 89 K N 1.085 121.380 120.400 -0.175 0.000 2.270 89 K HA 0.330 4.650 4.320 -0.000 0.000 0.276 89 K C -1.306 174.873 176.600 -0.702 0.000 1.023 89 K CA 0.041 56.075 56.287 -0.422 0.000 0.955 89 K CB 0.431 32.774 32.500 -0.262 0.000 0.975 89 K HN 0.354 nan 8.250 nan 0.000 0.471 90 F N 0.362 120.167 119.950 -0.241 0.000 2.643 90 F HA 0.502 5.029 4.527 -0.000 0.000 0.314 90 F C -0.432 175.247 175.800 -0.201 0.000 1.096 90 F CA -1.111 56.794 58.000 -0.159 0.000 0.953 90 F CB 1.865 40.795 39.000 -0.117 0.000 1.345 90 F HN 0.437 nan 8.300 nan 0.000 0.468 91 A N 1.681 124.557 122.820 0.094 0.000 2.317 91 A HA 0.788 5.108 4.320 -0.000 0.000 0.327 91 A C -1.909 175.647 177.584 -0.046 0.000 1.178 91 A CA -0.551 51.484 52.037 -0.003 0.000 0.817 91 A CB 1.368 20.378 19.000 0.016 0.000 1.189 91 A HN 0.654 nan 8.150 nan 0.000 0.489 92 L N 1.835 123.015 121.223 -0.072 0.000 2.342 92 L HA 0.518 4.858 4.340 -0.000 0.000 0.276 92 L C -0.241 176.596 176.870 -0.055 0.000 0.997 92 L CA -0.223 54.558 54.840 -0.099 0.000 0.838 92 L CB 1.221 43.193 42.059 -0.145 0.000 1.224 92 L HN 0.660 nan 8.230 nan 0.000 0.416 93 K N 5.973 126.351 120.400 -0.037 0.000 2.234 93 K HA 0.533 4.853 4.320 -0.000 0.000 0.277 93 K C -1.013 175.580 176.600 -0.013 0.000 1.038 93 K CA -0.374 55.909 56.287 -0.007 0.000 0.888 93 K CB 0.698 33.211 32.500 0.022 0.000 1.091 93 K HN 0.700 nan 8.250 nan 0.000 0.467 94 M N 6.208 125.805 119.600 -0.004 0.000 2.129 94 M HA 0.369 4.849 4.480 -0.000 0.000 0.348 94 M C -0.852 175.463 176.300 0.026 0.000 1.116 94 M CA -0.607 54.695 55.300 0.005 0.000 1.022 94 M CB 0.954 33.558 32.600 0.007 0.000 1.599 94 M HN 0.355 nan 8.290 nan 0.000 0.449 95 L N 1.716 122.954 121.223 0.025 0.000 2.388 95 L HA 0.567 4.907 4.340 -0.000 0.000 0.264 95 L C 0.330 177.218 176.870 0.030 0.000 0.998 95 L CA -0.978 53.876 54.840 0.023 0.000 0.817 95 L CB 1.935 44.000 42.059 0.010 0.000 1.338 95 L HN 0.761 nan 8.230 nan 0.000 0.414 96 Q N 0.499 120.314 119.800 0.025 0.000 2.313 96 Q HA 0.094 4.434 4.340 -0.000 0.000 0.266 96 Q C -0.300 175.708 176.000 0.012 0.000 0.989 96 Q CA -0.327 55.490 55.803 0.023 0.000 0.890 96 Q CB 0.457 29.204 28.738 0.014 0.000 1.200 96 Q HN 0.566 nan 8.270 nan 0.000 0.396 97 D N 1.694 122.103 120.400 0.015 0.000 2.455 97 D HA 0.263 4.903 4.640 -0.000 0.000 0.234 97 D C -0.285 176.015 176.300 0.000 0.000 1.224 97 D CA -0.157 53.847 54.000 0.006 0.000 0.999 97 D CB -0.764 40.042 40.800 0.009 0.000 1.072 97 D HN 0.777 nan 8.370 nan 0.000 0.514 98 C N 2.327 121.624 119.300 -0.004 0.000 2.529 98 C HA 0.627 5.087 4.460 -0.000 0.000 0.329 98 C C -1.223 173.762 174.990 -0.008 0.000 1.194 98 C CA -1.961 57.053 59.018 -0.007 0.000 1.779 98 C CB 1.623 29.357 27.740 -0.010 0.000 2.322 98 C HN 0.264 nan 8.230 nan 0.000 0.500 99 P HA -0.170 nan 4.420 nan 0.000 0.218 99 P C 1.632 178.928 177.300 -0.005 0.000 1.146 99 P CA 1.622 64.718 63.100 -0.006 0.000 0.813 99 P CB 0.027 31.724 31.700 -0.005 0.000 0.778 100 K N -0.211 120.183 120.400 -0.009 0.000 2.026 100 K HA -0.142 4.178 4.320 -0.000 0.000 0.208 100 K C 1.962 178.555 176.600 -0.011 0.000 1.048 100 K CA 1.571 57.851 56.287 -0.012 0.000 0.929 100 K CB -0.542 31.944 32.500 -0.024 0.000 0.713 100 K HN -0.001 nan 8.250 nan 0.000 0.439 101 A N 1.407 124.219 122.820 -0.014 0.000 1.873 101 A HA -0.126 4.194 4.320 -0.000 0.000 0.215 101 A C 2.082 179.667 177.584 0.002 0.000 1.186 101 A CA 1.254 53.286 52.037 -0.008 0.000 0.616 101 A CB -0.469 18.525 19.000 -0.011 0.000 0.823 101 A HN 0.316 nan 8.150 nan 0.000 0.442 102 R N -0.699 119.798 120.500 -0.005 0.000 2.127 102 R HA -0.126 4.214 4.340 -0.000 0.000 0.238 102 R C 2.388 178.690 176.300 0.002 0.000 1.134 102 R CA 1.647 57.740 56.100 -0.011 0.000 0.975 102 R CB -0.227 30.062 30.300 -0.019 0.000 0.865 102 R HN 0.517 nan 8.270 nan 0.000 0.447 103 R N 0.065 120.574 120.500 0.015 0.000 2.093 103 R HA -0.055 4.285 4.340 -0.000 0.000 0.224 103 R C 2.000 178.338 176.300 0.063 0.000 1.101 103 R CA 1.003 57.123 56.100 0.034 0.000 0.979 103 R CB -0.029 30.290 30.300 0.030 0.000 0.877 103 R HN 0.299 nan 8.270 nan 0.000 0.441 104 E N 0.317 120.554 120.200 0.062 0.000 2.110 104 E HA -0.147 4.203 4.350 -0.000 0.000 0.193 104 E C 1.958 178.640 176.600 0.136 0.000 0.988 104 E CA 1.204 57.669 56.400 0.108 0.000 0.804 104 E CB 0.084 29.830 29.700 0.077 0.000 0.745 104 E HN 0.077 nan 8.360 nan 0.000 0.458 105 V N 1.419 121.382 119.914 0.083 0.000 2.358 105 V HA -0.244 3.876 4.120 -0.000 0.000 0.246 105 V C 2.062 178.213 176.094 0.096 0.000 1.047 105 V CA 1.758 64.097 62.300 0.065 0.000 1.035 105 V CB -0.412 31.410 31.823 -0.001 0.000 0.658 105 V HN 0.237 nan 8.190 nan 0.000 0.452 106 E N -0.096 120.152 120.200 0.080 0.000 2.118 106 E HA -0.206 4.144 4.350 -0.000 0.000 0.195 106 E C 2.206 178.913 176.600 0.179 0.000 0.992 106 E CA 1.249 57.717 56.400 0.115 0.000 0.804 106 E CB -0.158 29.582 29.700 0.066 0.000 0.741 106 E HN 0.525 nan 8.360 nan 0.000 0.458 107 L N -0.540 120.778 121.223 0.159 0.000 2.072 107 L HA -0.148 4.192 4.340 -0.000 0.000 0.205 107 L C 2.517 179.457 176.870 0.116 0.000 1.079 107 L CA 1.132 56.082 54.840 0.183 0.000 0.752 107 L CB -0.440 41.762 42.059 0.239 0.000 0.906 107 L HN 0.229 nan 8.230 nan 0.000 0.436 108 H N -0.761 118.200 119.070 -0.181 0.000 2.326 108 H HA -0.271 4.285 4.556 -0.000 0.000 0.301 108 H C 2.191 177.350 175.328 -0.282 0.000 1.081 108 H CA 1.670 57.310 56.048 -0.680 0.000 1.334 108 H CB -0.057 29.295 29.762 -0.684 0.000 1.385 108 H HN 0.439 nan 8.280 nan 0.000 0.504 109 W N 2.121 123.372 121.300 -0.082 0.000 2.338 109 W HA -0.225 4.435 4.660 -0.000 0.000 0.304 109 W C 2.122 178.630 176.519 -0.018 0.000 1.212 109 W CA 1.466 58.760 57.345 -0.086 0.000 1.264 109 W CB -0.337 29.073 29.460 -0.084 0.000 1.142 109 W HN 0.201 nan 8.180 nan 0.000 0.512 110 R N 0.401 120.959 120.500 0.097 0.000 2.148 110 R HA -0.078 4.262 4.340 -0.000 0.000 0.227 110 R C 2.411 178.743 176.300 0.053 0.000 1.103 110 R CA 1.613 57.743 56.100 0.049 0.000 0.983 110 R CB -0.460 29.929 30.300 0.148 0.000 0.874 110 R HN 0.122 nan 8.270 nan 0.000 0.451 111 A N -0.907 121.951 122.820 0.063 0.000 2.132 111 A HA 0.063 4.383 4.320 -0.000 0.000 0.213 111 A C 1.775 179.356 177.584 -0.004 0.000 1.154 111 A CA 0.515 52.646 52.037 0.158 0.000 0.753 111 A CB 0.115 19.225 19.000 0.183 0.000 0.826 111 A HN 0.236 nan 8.150 nan 0.000 0.469 112 S N 0.609 116.232 115.700 -0.128 0.000 2.469 112 S HA -0.122 4.348 4.470 -0.000 0.000 0.238 112 S C 1.646 176.091 174.600 -0.259 0.000 0.998 112 S CA 0.910 58.995 58.200 -0.192 0.000 0.957 112 S CB -0.192 62.821 63.200 -0.312 0.000 0.764 112 S HN 0.600 nan 8.310 nan 0.000 0.514 113 Q N 0.064 119.699 119.800 -0.276 0.000 2.488 113 Q HA 0.070 4.410 4.340 -0.000 0.000 0.211 113 Q C 0.816 176.537 176.000 -0.466 0.000 0.967 113 Q CA 0.184 55.812 55.803 -0.292 0.000 0.926 113 Q CB -0.863 27.785 28.738 -0.149 0.000 0.992 113 Q HN 0.545 nan 8.270 nan 0.000 0.506 114 C N 3.195 122.124 119.300 -0.619 0.000 2.325 114 C HA 0.288 4.748 4.460 -0.000 0.000 0.347 114 C C -0.983 173.800 174.990 -0.345 0.000 1.263 114 C CA -1.992 56.604 59.018 -0.703 0.000 1.806 114 C CB 0.564 27.801 27.740 -0.839 0.000 2.405 114 C HN 0.222 nan 8.230 nan 0.000 0.537 115 P HA -0.162 nan 4.420 nan 0.000 0.218 115 P C 0.697 177.769 177.300 -0.381 0.000 1.146 115 P CA 1.724 64.627 63.100 -0.327 0.000 0.813 115 P CB -0.133 31.342 31.700 -0.375 0.000 0.778 116 H N -1.465 117.537 119.070 -0.113 0.000 2.520 116 H HA 0.332 4.888 4.556 -0.000 0.000 0.284 116 H C 0.788 176.076 175.328 -0.066 0.000 1.037 116 H CA -0.184 55.813 56.048 -0.084 0.000 1.168 116 H CB 0.356 30.070 29.762 -0.080 0.000 1.497 116 H HN 0.217 nan 8.280 nan 0.000 0.547 117 I N 1.088 121.668 120.570 0.017 0.000 2.404 117 I HA 0.057 4.227 4.170 -0.000 0.000 0.293 117 I C 0.294 176.453 176.117 0.071 0.000 0.992 117 I CA -0.857 60.486 61.300 0.071 0.000 1.149 117 I CB 2.969 41.032 38.000 0.104 0.000 1.315 117 I HN -0.198 nan 8.210 nan 0.000 0.446 118 V N 7.605 127.602 119.914 0.138 0.000 2.584 118 V HA -0.047 4.073 4.120 -0.000 0.000 0.303 118 V C 0.581 176.791 176.094 0.192 0.000 1.035 118 V CA 0.398 62.793 62.300 0.158 0.000 1.172 118 V CB 0.333 32.276 31.823 0.200 0.000 0.896 118 V HN 0.775 nan 8.190 nan 0.000 0.486 119 R N 6.430 126.967 120.500 0.061 0.000 2.308 119 R HA 0.436 4.776 4.340 -0.000 0.000 0.305 119 R C -0.335 175.923 176.300 -0.070 0.000 1.053 119 R CA -0.643 55.443 56.100 -0.023 0.000 0.957 119 R CB 0.674 30.945 30.300 -0.048 0.000 1.022 119 R HN 0.799 nan 8.270 nan 0.000 0.461 120 I N 5.040 125.504 120.570 -0.178 0.000 2.441 120 I HA 0.011 4.181 4.170 -0.000 0.000 0.287 120 I C 0.779 176.899 176.117 0.006 0.000 1.049 120 I CA -0.250 60.963 61.300 -0.145 0.000 1.381 120 I CB 1.793 39.692 38.000 -0.168 0.000 1.409 120 I HN 0.591 nan 8.210 nan 0.000 0.523 121 V N 4.189 124.105 119.914 0.003 0.000 2.743 121 V HA 0.162 4.282 4.120 -0.000 0.000 0.237 121 V C 0.012 176.130 176.094 0.039 0.000 1.113 121 V CA 0.970 63.282 62.300 0.020 0.000 1.141 121 V CB 0.142 31.896 31.823 -0.115 0.000 0.873 121 V HN 0.685 nan 8.190 nan 0.000 0.486 122 D N -1.086 119.271 120.400 -0.072 0.000 2.645 122 D HA 0.592 5.232 4.640 -0.000 0.000 0.228 122 D C -1.324 174.840 176.300 -0.227 0.000 1.148 122 D CA -0.071 53.827 54.000 -0.171 0.000 0.860 122 D CB 3.092 43.816 40.800 -0.126 0.000 1.548 122 D HN -0.081 nan 8.370 nan 0.000 0.460 123 V N 2.260 121.943 119.914 -0.386 0.000 2.525 123 V HA 0.379 4.499 4.120 -0.000 0.000 0.299 123 V C -1.191 174.660 176.094 -0.404 0.000 1.034 123 V CA -0.703 61.421 62.300 -0.294 0.000 0.863 123 V CB 1.133 32.803 31.823 -0.255 0.000 0.999 123 V HN 0.418 nan 8.190 nan 0.000 0.423 124 Y N 1.998 122.238 120.300 -0.101 0.000 2.377 124 Y HA 0.530 5.080 4.550 -0.000 0.000 0.339 124 Y C 0.379 176.240 175.900 -0.065 0.000 1.011 124 Y CA -0.615 57.441 58.100 -0.075 0.000 1.093 124 Y CB 1.911 40.334 38.460 -0.062 0.000 1.201 124 Y HN 0.631 nan 8.280 nan 0.000 0.455 125 E N 3.614 123.870 120.200 0.094 0.000 2.102 125 E HA 0.345 4.695 4.350 -0.000 0.000 0.263 125 E C -1.339 175.302 176.600 0.069 0.000 0.894 125 E CA -0.235 56.196 56.400 0.053 0.000 0.746 125 E CB 0.368 30.073 29.700 0.009 0.000 1.129 125 E HN 0.822 nan 8.360 nan 0.000 0.416 126 N N 2.920 121.657 118.700 0.062 0.000 2.577 126 N HA 0.397 5.137 4.740 -0.000 0.000 0.285 126 N C -1.444 174.103 175.510 0.062 0.000 1.309 126 N CA -0.875 52.206 53.050 0.052 0.000 0.798 126 N CB 1.205 39.705 38.487 0.021 0.000 1.463 126 N HN 0.230 nan 8.380 nan 0.000 0.518 127 L N 2.216 123.479 121.223 0.067 0.000 2.259 127 L HA 0.319 4.659 4.340 -0.000 0.000 0.288 127 L C -1.194 175.772 176.870 0.160 0.000 1.051 127 L CA -0.167 54.725 54.840 0.087 0.000 0.824 127 L CB -0.318 41.775 42.059 0.057 0.000 1.206 127 L HN 0.459 nan 8.230 nan 0.000 0.429 128 Y N 3.933 124.231 120.300 -0.004 0.000 2.393 128 Y HA 0.704 5.254 4.550 -0.000 0.000 0.341 128 Y C 0.730 176.628 175.900 -0.003 0.000 0.988 128 Y CA -0.410 57.687 58.100 -0.005 0.000 1.078 128 Y CB 1.518 39.974 38.460 -0.007 0.000 1.203 128 Y HN 0.827 nan 8.280 nan 0.000 0.453 129 A N 3.718 126.342 122.820 -0.328 0.000 5.295 129 A HA -0.303 4.017 4.320 -0.000 0.000 0.313 129 A C 1.537 179.065 177.584 -0.094 0.000 1.912 129 A CA 2.076 53.952 52.037 -0.268 0.000 0.714 129 A CB -1.968 16.839 19.000 -0.321 0.000 1.319 129 A HN 1.586 nan 8.150 nan 0.000 0.375 130 G N -1.324 107.431 108.800 -0.075 0.000 2.784 130 G HA2 0.541 4.501 3.960 -0.000 0.000 0.208 130 G HA3 0.541 4.501 3.960 -0.000 0.000 0.208 130 G C 0.793 175.684 174.900 -0.015 0.000 1.120 130 G CA 1.622 46.702 45.100 -0.033 0.000 0.774 130 G HN 1.767 nan 8.290 nan 0.000 0.528 131 R N 0.884 121.372 120.500 -0.020 0.000 2.582 131 R HA 0.609 4.949 4.340 -0.000 0.000 0.271 131 R C 0.303 176.619 176.300 0.026 0.000 1.078 131 R CA -0.395 55.705 56.100 -0.000 0.000 1.127 131 R CB -0.027 30.270 30.300 -0.006 0.000 1.038 131 R HN 0.345 nan 8.270 nan 0.000 0.500 132 K N -0.179 120.236 120.400 0.025 0.000 2.258 132 K HA 0.458 4.778 4.320 -0.000 0.000 0.264 132 K C -0.308 176.319 176.600 0.045 0.000 1.007 132 K CA 0.371 56.679 56.287 0.034 0.000 0.941 132 K CB 0.482 32.994 32.500 0.020 0.000 0.966 132 K HN 0.952 nan 8.250 nan 0.000 0.480 133 C N 1.803 121.135 119.300 0.054 0.000 3.239 133 C HA 0.537 4.997 4.460 -0.000 0.000 0.329 133 C C -1.586 173.428 174.990 0.040 0.000 1.252 133 C CA -1.476 57.575 59.018 0.056 0.000 1.323 133 C CB 0.073 27.872 27.740 0.098 0.000 1.663 133 C HN 0.585 nan 8.230 nan 0.000 0.487 134 L N 2.129 123.368 121.223 0.027 0.000 2.307 134 L HA 0.734 5.074 4.340 -0.000 0.000 0.282 134 L C -0.201 176.678 176.870 0.014 0.000 1.051 134 L CA -0.346 54.503 54.840 0.015 0.000 0.804 134 L CB 1.345 43.404 42.059 -0.001 0.000 1.197 134 L HN 0.752 nan 8.230 nan 0.000 0.431 135 L N 5.446 126.685 121.223 0.026 0.000 2.377 135 L HA 0.485 4.825 4.340 -0.000 0.000 0.270 135 L C -0.852 176.028 176.870 0.016 0.000 0.991 135 L CA -0.420 54.429 54.840 0.016 0.000 0.851 135 L CB 1.454 43.525 42.059 0.019 0.000 1.218 135 L HN 0.380 nan 8.230 nan 0.000 0.420 136 I N 3.683 124.234 120.570 -0.031 0.000 2.315 136 I HA 0.262 4.432 4.170 -0.000 0.000 0.291 136 I C 0.001 176.060 176.117 -0.098 0.000 1.006 136 I CA -0.288 60.972 61.300 -0.066 0.000 1.265 136 I CB 1.730 39.689 38.000 -0.069 0.000 1.387 136 I HN 0.160 nan 8.210 nan 0.000 0.475 137 V N 7.776 127.610 119.914 -0.133 0.000 2.370 137 V HA 0.489 4.609 4.120 -0.000 0.000 0.279 137 V C 0.214 176.219 176.094 -0.149 0.000 1.029 137 V CA -0.356 61.814 62.300 -0.216 0.000 0.870 137 V CB 0.984 32.581 31.823 -0.376 0.000 0.984 137 V HN 0.663 nan 8.190 nan 0.000 0.451 138 M N 3.290 122.855 119.600 -0.058 0.000 2.690 138 M HA 0.478 4.958 4.480 -0.000 0.000 0.302 138 M C -0.173 176.258 176.300 0.218 0.000 1.234 138 M CA -0.776 54.544 55.300 0.034 0.000 0.853 138 M CB 2.495 35.106 32.600 0.018 0.000 1.748 138 M HN 0.751 nan 8.290 nan 0.000 0.469 139 E N 0.174 120.498 120.200 0.208 0.000 2.415 139 E HA 0.097 4.447 4.350 -0.000 0.000 0.260 139 E C -0.584 176.063 176.600 0.078 0.000 1.016 139 E CA -0.455 56.058 56.400 0.189 0.000 0.924 139 E CB 0.541 30.304 29.700 0.104 0.000 0.961 139 E HN 0.546 nan 8.360 nan 0.000 0.459 140 C N 6.391 125.688 119.300 -0.005 0.000 2.667 140 C HA 0.103 4.563 4.460 -0.000 0.000 0.392 140 C C 0.233 175.207 174.990 -0.026 0.000 1.332 140 C CA -0.480 58.514 59.018 -0.041 0.000 1.594 140 C CB -1.719 25.944 27.740 -0.128 0.000 2.345 140 C HN 0.702 nan 8.230 nan 0.000 0.594 141 L N 7.253 128.480 121.223 0.007 0.000 2.288 141 L HA 0.301 4.641 4.340 -0.000 0.000 0.283 141 L C 0.437 177.321 176.870 0.024 0.000 1.072 141 L CA -0.002 54.852 54.840 0.023 0.000 0.862 141 L CB 0.436 42.517 42.059 0.037 0.000 1.245 141 L HN 0.721 nan 8.230 nan 0.000 0.432 142 D N 0.355 120.767 120.400 0.019 0.000 2.427 142 D HA 0.044 4.684 4.640 -0.000 0.000 0.224 142 D C 1.444 177.767 176.300 0.039 0.000 1.157 142 D CA -0.236 53.777 54.000 0.022 0.000 0.828 142 D CB 0.586 41.390 40.800 0.006 0.000 0.974 142 D HN 0.409 nan 8.370 nan 0.000 0.498 143 G N -0.275 108.566 108.800 0.069 0.000 3.026 143 G HA2 0.419 4.379 3.960 -0.000 0.000 0.208 143 G HA3 0.419 4.379 3.960 -0.000 0.000 0.208 143 G C 0.953 175.924 174.900 0.118 0.000 1.169 143 G CA -0.104 45.054 45.100 0.097 0.000 0.788 143 G HN 0.658 nan 8.290 nan 0.000 0.533 144 G N -0.134 108.719 108.800 0.088 0.000 2.860 144 G HA2 -0.213 3.747 3.960 -0.000 0.000 0.553 144 G HA3 -0.213 3.747 3.960 -0.000 0.000 0.553 144 G C -0.178 174.777 174.900 0.093 0.000 1.439 144 G CA -0.433 44.714 45.100 0.078 0.000 0.879 144 G HN 0.455 nan 8.290 nan 0.000 0.545 145 E N -0.609 119.628 120.200 0.062 0.000 2.422 145 E HA 0.214 4.564 4.350 -0.000 0.000 0.260 145 E C 1.652 178.272 176.600 0.034 0.000 1.108 145 E CA -0.108 56.307 56.400 0.025 0.000 0.943 145 E CB 0.814 30.532 29.700 0.029 0.000 0.961 145 E HN 0.575 nan 8.360 nan 0.000 0.443 146 L N 2.299 123.460 121.223 -0.103 0.000 1.970 146 L HA -0.211 4.129 4.340 -0.000 0.000 0.212 146 L C 1.750 178.592 176.870 -0.047 0.000 1.071 146 L CA 1.859 56.610 54.840 -0.149 0.000 0.751 146 L CB -0.436 41.341 42.059 -0.470 0.000 0.889 146 L HN 0.652 nan 8.230 nan 0.000 0.432 147 F N -1.018 118.937 119.950 0.008 0.000 2.365 147 F HA -0.143 4.384 4.527 -0.000 0.000 0.300 147 F C 2.415 178.200 175.800 -0.025 0.000 1.090 147 F CA 0.602 58.586 58.000 -0.026 0.000 1.408 147 F CB -0.282 38.709 39.000 -0.016 0.000 1.060 147 F HN 0.103 nan 8.300 nan 0.000 0.534 148 S N -0.006 115.794 115.700 0.166 0.000 2.368 148 S HA -0.138 4.332 4.470 -0.000 0.000 0.225 148 S C 2.030 176.664 174.600 0.056 0.000 1.030 148 S CA 0.879 59.137 58.200 0.096 0.000 0.999 148 S CB -0.217 63.030 63.200 0.078 0.000 0.844 148 S HN 0.275 nan 8.310 nan 0.000 0.459 149 R N 0.257 120.790 120.500 0.056 0.000 2.148 149 R HA 0.155 4.495 4.340 -0.000 0.000 0.223 149 R C 1.916 178.184 176.300 -0.054 0.000 1.088 149 R CA 0.567 56.664 56.100 -0.005 0.000 0.985 149 R CB -0.528 29.755 30.300 -0.029 0.000 0.880 149 R HN 0.367 nan 8.270 nan 0.000 0.451 150 I N 0.939 121.476 120.570 -0.055 0.000 2.353 150 I HA -0.221 3.949 4.170 -0.000 0.000 0.248 150 I C 2.719 178.760 176.117 -0.127 0.000 1.119 150 I CA 1.263 62.447 61.300 -0.193 0.000 1.417 150 I CB -0.228 37.593 38.000 -0.298 0.000 1.078 150 I HN 0.161 nan 8.210 nan 0.000 0.421 151 Q N 0.140 119.914 119.800 -0.044 0.000 2.163 151 Q HA -0.117 4.223 4.340 -0.000 0.000 0.198 151 Q C 0.291 176.283 176.000 -0.014 0.000 0.954 151 Q CA 0.990 56.779 55.803 -0.023 0.000 0.851 151 Q CB 0.203 28.944 28.738 0.004 0.000 0.928 151 Q HN 0.355 nan 8.270 nan 0.000 0.459 152 D N 0.960 121.354 120.400 -0.010 0.000 3.038 152 D HA 0.037 4.677 4.640 -0.000 0.000 0.243 152 D C 0.605 176.893 176.300 -0.019 0.000 1.245 152 D CA 0.156 54.151 54.000 -0.008 0.000 0.871 152 D CB 0.165 40.964 40.800 -0.001 0.000 1.089 152 D HN 0.230 nan 8.370 nan 0.000 0.464 153 R N -0.044 120.444 120.500 -0.020 0.000 2.237 153 R HA 0.093 4.433 4.340 -0.000 0.000 0.195 153 R C 0.934 177.232 176.300 -0.004 0.000 0.956 153 R CA 0.393 56.483 56.100 -0.017 0.000 1.029 153 R CB 0.415 30.706 30.300 -0.015 0.000 0.972 153 R HN 0.221 nan 8.270 nan 0.000 0.493 154 G N 3.751 112.551 108.800 -0.000 0.000 2.350 154 G HA2 -0.269 3.691 3.960 -0.000 0.000 0.298 154 G HA3 -0.269 3.691 3.960 -0.000 0.000 0.298 154 G C -0.404 174.503 174.900 0.013 0.000 1.037 154 G CA 0.574 45.678 45.100 0.005 0.000 1.074 154 G HN 0.658 nan 8.290 nan 0.000 0.511 155 D N -0.583 119.828 120.400 0.018 0.000 2.571 155 D HA 0.095 4.735 4.640 -0.000 0.000 0.231 155 D C 0.672 176.995 176.300 0.038 0.000 1.133 155 D CA 0.267 54.288 54.000 0.034 0.000 0.862 155 D CB 0.628 41.456 40.800 0.047 0.000 1.179 155 D HN 0.397 nan 8.370 nan 0.000 0.474 156 Q N 1.404 121.231 119.800 0.044 0.000 2.286 156 Q HA 0.518 4.858 4.340 -0.000 0.000 0.281 156 Q C 0.263 176.293 176.000 0.050 0.000 0.897 156 Q CA -0.019 55.807 55.803 0.039 0.000 1.023 156 Q CB 0.124 28.879 28.738 0.028 0.000 1.151 156 Q HN 0.745 nan 8.270 nan 0.000 0.445 157 A N 0.478 123.341 122.820 0.071 0.000 2.556 157 A HA -0.063 4.257 4.320 -0.000 0.000 0.682 157 A C -0.934 176.741 177.584 0.152 0.000 0.218 157 A CA -0.134 51.958 52.037 0.091 0.000 0.079 157 A CB -0.992 18.036 19.000 0.047 0.000 3.949 157 A HN 0.510 nan 8.150 nan 0.000 0.546 158 F N 1.673 121.605 119.950 -0.030 0.000 2.539 158 F HA 0.622 5.149 4.527 -0.000 0.000 0.328 158 F C 0.728 176.501 175.800 -0.045 0.000 1.148 158 F CA 0.455 58.438 58.000 -0.028 0.000 0.940 158 F CB 1.567 40.558 39.000 -0.015 0.000 1.194 158 F HN 1.371 nan 8.300 nan 0.000 0.438 159 T N 1.118 115.314 114.554 -0.598 0.000 2.868 159 T HA 0.165 4.515 4.350 -0.000 0.000 0.292 159 T C 1.012 175.325 174.700 -0.644 0.000 1.028 159 T CA -0.145 61.661 62.100 -0.489 0.000 1.059 159 T CB 1.315 70.011 68.868 -0.287 0.000 0.991 159 T HN 0.881 nan 8.240 nan 0.000 0.531 160 E N 0.457 120.462 120.200 -0.324 0.000 2.106 160 E HA -0.183 4.167 4.350 -0.000 0.000 0.192 160 E C 2.296 178.830 176.600 -0.110 0.000 0.984 160 E CA 0.685 56.999 56.400 -0.144 0.000 0.806 160 E CB -0.026 29.673 29.700 -0.002 0.000 0.750 160 E HN 0.717 nan 8.360 nan 0.000 0.458 161 R N 0.602 120.994 120.500 -0.180 0.000 2.081 161 R HA -0.159 4.181 4.340 -0.000 0.000 0.235 161 R C 1.999 178.148 176.300 -0.251 0.000 1.131 161 R CA 1.826 57.798 56.100 -0.214 0.000 0.960 161 R CB -0.031 30.170 30.300 -0.165 0.000 0.856 161 R HN 0.191 nan 8.270 nan 0.000 0.436 162 E N -0.272 119.763 120.200 -0.274 0.000 2.150 162 E HA -0.153 4.197 4.350 -0.000 0.000 0.193 162 E C 1.849 178.423 176.600 -0.042 0.000 0.985 162 E CA 1.005 57.308 56.400 -0.162 0.000 0.814 162 E CB -0.030 29.592 29.700 -0.130 0.000 0.752 162 E HN 0.475 nan 8.360 nan 0.000 0.466 163 A N 0.660 123.397 122.820 -0.138 0.000 1.969 163 A HA -0.169 4.151 4.320 -0.000 0.000 0.218 163 A C 2.218 179.824 177.584 0.037 0.000 1.169 163 A CA 1.577 53.715 52.037 0.168 0.000 0.635 163 A CB -0.433 18.699 19.000 0.220 0.000 0.810 163 A HN 0.207 nan 8.150 nan 0.000 0.445 164 S N -0.490 115.028 115.700 -0.304 0.000 2.383 164 S HA -0.161 4.309 4.470 -0.000 0.000 0.227 164 S C 1.838 176.205 174.600 -0.388 0.000 1.026 164 S CA 1.511 59.243 58.200 -0.780 0.000 0.981 164 S CB -0.328 61.982 63.200 -1.483 0.000 0.818 164 S HN 0.666 nan 8.310 nan 0.000 0.472 165 E N 0.528 120.584 120.200 -0.240 0.000 2.077 165 E HA -0.101 4.249 4.350 -0.000 0.000 0.193 165 E C 1.992 178.555 176.600 -0.061 0.000 0.989 165 E CA 1.463 57.786 56.400 -0.129 0.000 0.800 165 E CB -0.252 29.407 29.700 -0.070 0.000 0.746 165 E HN 0.559 nan 8.360 nan 0.000 0.452 166 I N 0.589 121.162 120.570 0.006 0.000 2.179 166 I HA -0.286 3.884 4.170 -0.000 0.000 0.242 166 I C 2.400 178.510 176.117 -0.010 0.000 1.088 166 I CA 0.812 62.130 61.300 0.030 0.000 1.357 166 I CB -0.162 37.913 38.000 0.125 0.000 1.051 166 I HN 0.177 nan 8.210 nan 0.000 0.409 167 M N 0.296 119.921 119.600 0.042 0.000 2.117 167 M HA -0.208 4.272 4.480 -0.000 0.000 0.262 167 M C 2.299 178.684 176.300 0.141 0.000 1.065 167 M CA 1.643 57.027 55.300 0.140 0.000 1.114 167 M CB -1.120 31.667 32.600 0.311 0.000 1.361 167 M HN 0.175 nan 8.290 nan 0.000 0.408 168 K N 0.306 120.714 120.400 0.012 0.000 2.097 168 K HA -0.151 4.169 4.320 -0.000 0.000 0.206 168 K C 2.120 178.670 176.600 -0.083 0.000 1.049 168 K CA 1.899 58.177 56.287 -0.015 0.000 0.933 168 K CB 0.051 32.488 32.500 -0.104 0.000 0.717 168 K HN 0.395 nan 8.250 nan 0.000 0.442 169 S N 0.846 116.414 115.700 -0.220 0.000 2.356 169 S HA -0.147 4.323 4.470 -0.000 0.000 0.223 169 S C 2.013 176.303 174.600 -0.515 0.000 1.032 169 S CA 1.301 59.135 58.200 -0.611 0.000 1.005 169 S CB -0.652 62.144 63.200 -0.672 0.000 0.867 169 S HN 0.363 nan 8.310 nan 0.000 0.449 170 I N 2.404 122.815 120.570 -0.265 0.000 2.394 170 I HA -0.002 4.168 4.170 -0.000 0.000 0.251 170 I C 2.861 178.901 176.117 -0.129 0.000 1.136 170 I CA 0.919 62.103 61.300 -0.194 0.000 1.425 170 I CB -1.119 36.784 38.000 -0.162 0.000 1.079 170 I HN 0.467 nan 8.210 nan 0.000 0.425 171 G N 1.826 110.625 108.800 -0.001 0.000 2.480 171 G HA2 -0.264 3.696 3.960 -0.000 0.000 0.216 171 G HA3 -0.264 3.696 3.960 -0.000 0.000 0.216 171 G C 1.475 176.410 174.900 0.058 0.000 1.200 171 G CA 0.990 46.172 45.100 0.138 0.000 0.782 171 G HN 0.624 nan 8.290 nan 0.000 0.554 172 E N 0.738 120.961 120.200 0.037 0.000 2.338 172 E HA 0.149 4.499 4.350 -0.000 0.000 0.197 172 E C 2.489 179.132 176.600 0.071 0.000 1.007 172 E CA 0.773 57.213 56.400 0.067 0.000 0.849 172 E CB -0.240 29.512 29.700 0.085 0.000 0.774 172 E HN 0.383 nan 8.360 nan 0.000 0.506 173 A N 1.865 124.686 122.820 0.002 0.000 1.930 173 A HA -0.093 4.227 4.320 -0.000 0.000 0.217 173 A C 2.218 179.785 177.584 -0.030 0.000 1.175 173 A CA 0.979 53.022 52.037 0.010 0.000 0.627 173 A CB -0.263 18.707 19.000 -0.050 0.000 0.815 173 A HN 0.202 nan 8.150 nan 0.000 0.443 174 I N -0.241 120.251 120.570 -0.130 0.000 2.406 174 I HA -0.181 3.989 4.170 -0.000 0.000 0.249 174 I C 2.562 178.505 176.117 -0.290 0.000 1.122 174 I CA 1.566 62.688 61.300 -0.297 0.000 1.431 174 I CB -1.486 36.288 38.000 -0.377 0.000 1.087 174 I HN 0.559 nan 8.210 nan 0.000 0.424 175 Q N 0.393 120.148 119.800 -0.076 0.000 2.061 175 Q HA -0.281 4.059 4.340 -0.000 0.000 0.204 175 Q C 2.460 178.511 176.000 0.085 0.000 0.984 175 Q CA 1.948 57.772 55.803 0.035 0.000 0.846 175 Q CB -0.353 28.445 28.738 0.100 0.000 0.902 175 Q HN 0.472 nan 8.270 nan 0.000 0.421 176 Y N 0.607 120.909 120.300 0.004 0.000 2.145 176 Y HA -0.248 4.302 4.550 -0.000 0.000 0.286 176 Y C 1.846 177.776 175.900 0.049 0.000 1.145 176 Y CA 1.785 59.903 58.100 0.030 0.000 1.148 176 Y CB -0.156 38.323 38.460 0.032 0.000 0.981 176 Y HN 0.125 nan 8.280 nan 0.000 0.507 177 L N -1.050 120.274 121.223 0.168 0.000 1.989 177 L HA -0.312 4.028 4.340 -0.000 0.000 0.211 177 L C 2.471 179.434 176.870 0.154 0.000 1.071 177 L CA 1.602 56.530 54.840 0.146 0.000 0.749 177 L CB -0.768 41.353 42.059 0.102 0.000 0.890 177 L HN 0.297 nan 8.230 nan 0.000 0.431 178 H N -0.630 118.463 119.070 0.038 0.000 2.389 178 H HA -0.099 4.457 4.556 -0.000 0.000 0.299 178 H C 2.588 177.908 175.328 -0.014 0.000 1.081 178 H CA 1.378 57.437 56.048 0.018 0.000 1.345 178 H CB -0.509 29.269 29.762 0.027 0.000 1.393 178 H HN 0.398 nan 8.280 nan 0.000 0.520 179 S N 0.706 116.450 115.700 0.074 0.000 2.447 179 S HA -0.078 4.392 4.470 -0.000 0.000 0.233 179 S C 1.670 176.223 174.600 -0.078 0.000 1.006 179 S CA 1.030 59.217 58.200 -0.022 0.000 0.957 179 S CB -0.690 62.463 63.200 -0.079 0.000 0.773 179 S HN 0.584 nan 8.310 nan 0.000 0.507 180 I N -2.032 118.481 120.570 -0.095 0.000 3.816 180 I HA 0.469 4.639 4.170 -0.000 0.000 0.334 180 I C -0.393 175.725 176.117 0.002 0.000 1.551 180 I CA -0.726 60.524 61.300 -0.083 0.000 1.153 180 I CB -1.171 36.730 38.000 -0.164 0.000 1.197 180 I HN 0.060 nan 8.210 nan 0.000 0.439 181 N N 1.598 120.315 118.700 0.028 0.000 2.754 181 N HA -0.141 4.599 4.740 -0.000 0.000 0.248 181 N C -0.688 174.867 175.510 0.076 0.000 1.093 181 N CA 0.462 53.536 53.050 0.041 0.000 0.699 181 N CB -1.113 37.388 38.487 0.023 0.000 1.016 181 N HN 0.529 nan 8.380 nan 0.000 0.552 182 I N 0.331 120.979 120.570 0.129 0.000 2.418 182 I HA 0.580 4.750 4.170 -0.000 0.000 0.287 182 I C 0.135 176.389 176.117 0.228 0.000 1.008 182 I CA -0.801 60.598 61.300 0.165 0.000 1.104 182 I CB 1.748 39.871 38.000 0.204 0.000 1.264 182 I HN 0.097 nan 8.210 nan 0.000 0.438 183 A N 4.805 127.725 122.820 0.168 0.000 2.290 183 A HA 0.315 4.635 4.320 -0.000 0.000 0.310 183 A C 0.659 178.314 177.584 0.118 0.000 1.202 183 A CA -0.369 51.785 52.037 0.195 0.000 0.837 183 A CB 0.393 19.455 19.000 0.103 0.000 1.139 183 A HN 0.908 nan 8.150 nan 0.000 0.509 184 H N 2.357 121.425 119.070 -0.004 0.000 2.343 184 H HA -0.022 4.534 4.556 -0.000 0.000 0.303 184 H C 0.379 175.660 175.328 -0.078 0.000 1.068 184 H CA 1.715 57.663 56.048 -0.166 0.000 1.359 184 H CB 0.051 29.652 29.762 -0.269 0.000 1.402 184 H HN 0.891 nan 8.280 nan 0.000 0.515 185 R N 0.066 120.604 120.500 0.064 0.000 3.953 185 R HA -0.188 4.152 4.340 -0.000 0.000 0.340 185 R C -0.615 175.651 176.300 -0.056 0.000 1.195 185 R CA 1.079 57.184 56.100 0.008 0.000 0.929 185 R CB -1.776 28.526 30.300 0.003 0.000 1.402 185 R HN 0.372 nan 8.270 nan 0.000 0.540 186 D N -0.329 120.122 120.400 0.085 0.000 3.120 186 D HA 0.105 4.745 4.640 -0.000 0.000 0.331 186 D C -0.700 175.735 176.300 0.225 0.000 1.595 186 D CA -0.117 53.907 54.000 0.039 0.000 0.771 186 D CB 0.764 41.544 40.800 -0.033 0.000 1.274 186 D HN -0.000 nan 8.370 nan 0.000 0.503 187 V N 3.064 123.077 119.914 0.165 0.000 2.341 187 V HA 0.197 4.317 4.120 -0.000 0.000 0.248 187 V C 0.595 176.676 176.094 -0.022 0.000 1.107 187 V CA 0.198 62.475 62.300 -0.038 0.000 1.069 187 V CB -0.427 31.316 31.823 -0.134 0.000 1.177 187 V HN 0.148 nan 8.190 nan 0.000 0.492 188 K N 4.167 124.559 120.400 -0.014 0.000 2.400 188 K HA 0.642 4.962 4.320 -0.000 0.000 0.246 188 K C -2.598 173.980 176.600 -0.036 0.000 0.995 188 K CA -2.072 54.216 56.287 0.002 0.000 0.840 188 K CB 1.943 34.462 32.500 0.031 0.000 1.293 188 K HN -0.019 nan 8.250 nan 0.000 0.445 189 P HA -0.230 nan 4.420 nan 0.000 0.217 189 P C 1.040 178.293 177.300 -0.078 0.000 1.148 189 P CA 1.304 64.342 63.100 -0.103 0.000 0.828 189 P CB 0.181 31.965 31.700 0.140 0.000 0.783 190 E N -0.189 120.014 120.200 0.005 0.000 2.110 190 E HA -0.179 4.171 4.350 -0.000 0.000 0.193 190 E C 1.009 177.611 176.600 0.002 0.000 0.988 190 E CA 1.063 57.475 56.400 0.020 0.000 0.804 190 E CB -0.425 29.306 29.700 0.051 0.000 0.745 190 E HN 0.358 nan 8.360 nan 0.000 0.458 191 N N -0.278 118.419 118.700 -0.005 0.000 2.383 191 N HA 0.101 4.841 4.740 -0.000 0.000 0.192 191 N C -0.597 174.876 175.510 -0.061 0.000 1.141 191 N CA -0.248 52.805 53.050 0.005 0.000 0.851 191 N CB 0.440 38.962 38.487 0.058 0.000 0.976 191 N HN 0.033 nan 8.380 nan 0.000 0.465 192 L N 1.918 123.068 121.223 -0.122 0.000 2.277 192 L HA 0.449 4.789 4.340 -0.000 0.000 0.284 192 L C -0.913 175.842 176.870 -0.193 0.000 1.028 192 L CA -0.394 54.329 54.840 -0.194 0.000 0.835 192 L CB 0.946 42.835 42.059 -0.283 0.000 1.215 192 L HN -0.045 nan 8.230 nan 0.000 0.425 193 L N 2.713 123.842 121.223 -0.156 0.000 2.362 193 L HA 0.517 4.857 4.340 -0.000 0.000 0.271 193 L C -0.739 176.049 176.870 -0.137 0.000 1.002 193 L CA -0.695 54.087 54.840 -0.096 0.000 0.818 193 L CB 1.925 43.977 42.059 -0.012 0.000 1.298 193 L HN 0.258 nan 8.230 nan 0.000 0.420 194 Y N 0.026 120.315 120.300 -0.017 0.000 2.316 194 Y HA 0.133 4.683 4.550 -0.000 0.000 0.324 194 Y C 1.656 177.553 175.900 -0.006 0.000 1.267 194 Y CA 0.146 58.241 58.100 -0.009 0.000 1.311 194 Y CB 1.493 39.944 38.460 -0.014 0.000 1.267 194 Y HN 0.779 nan 8.280 nan 0.000 0.516 195 T N -1.894 112.779 114.554 0.198 0.000 2.590 195 T HA -0.034 4.316 4.350 -0.000 0.000 0.257 195 T C 0.710 175.451 174.700 0.068 0.000 1.080 195 T CA 1.125 63.281 62.100 0.093 0.000 1.180 195 T CB -0.693 68.213 68.868 0.064 0.000 0.865 195 T HN 0.550 nan 8.240 nan 0.000 0.403 196 S N 0.070 115.805 115.700 0.059 0.000 2.759 196 S HA 0.737 5.207 4.470 -0.000 0.000 0.310 196 S C 1.089 175.689 174.600 0.000 0.000 1.123 196 S CA -0.345 57.867 58.200 0.020 0.000 0.959 196 S CB 1.399 64.600 63.200 0.002 0.000 1.172 196 S HN 0.646 nan 8.310 nan 0.000 0.539 197 K N -0.351 120.039 120.400 -0.016 0.000 2.486 197 K HA 0.192 4.512 4.320 -0.000 0.000 0.194 197 K C 0.867 177.427 176.600 -0.067 0.000 1.033 197 K CA 0.317 56.580 56.287 -0.040 0.000 1.004 197 K CB -0.709 31.777 32.500 -0.024 0.000 0.798 197 K HN 0.636 nan 8.250 nan 0.000 0.495 198 R N 0.827 121.292 120.500 -0.057 0.000 2.756 198 R HA 0.033 4.373 4.340 -0.000 0.000 0.264 198 R C -1.500 174.739 176.300 -0.101 0.000 1.026 198 R CA -0.922 55.142 56.100 -0.060 0.000 1.121 198 R CB 0.410 30.687 30.300 -0.038 0.000 0.999 198 R HN 0.163 nan 8.270 nan 0.000 0.449 199 P HA -0.025 nan 4.420 nan 0.000 0.245 199 P C 0.247 177.504 177.300 -0.071 0.000 1.212 199 P CA 1.021 64.065 63.100 -0.094 0.000 0.774 199 P CB -0.019 31.646 31.700 -0.058 0.000 0.999 200 N N -0.427 118.243 118.700 -0.050 0.000 2.230 200 N HA 0.398 5.138 4.740 -0.000 0.000 0.202 200 N C 0.885 176.397 175.510 0.003 0.000 1.119 200 N CA 0.138 53.177 53.050 -0.019 0.000 0.851 200 N CB -0.011 38.469 38.487 -0.013 0.000 0.990 200 N HN 0.250 nan 8.380 nan 0.000 0.497 201 A N 0.173 122.984 122.820 -0.015 0.000 2.466 201 A HA 0.602 4.922 4.320 -0.000 0.000 0.238 201 A C 0.167 177.880 177.584 0.215 0.000 1.074 201 A CA 0.038 52.114 52.037 0.064 0.000 0.774 201 A CB -0.082 18.932 19.000 0.023 0.000 1.015 201 A HN 0.499 nan 8.150 nan 0.000 0.498 202 I N 1.184 121.890 120.570 0.226 0.000 2.392 202 I HA 0.221 4.391 4.170 -0.000 0.000 0.295 202 I C -0.276 175.957 176.117 0.194 0.000 0.985 202 I CA -0.603 60.824 61.300 0.211 0.000 1.221 202 I CB 1.519 39.549 38.000 0.049 0.000 1.366 202 I HN 0.571 nan 8.210 nan 0.000 0.467 203 L N 7.671 128.923 121.223 0.049 0.000 2.290 203 L HA 0.358 4.698 4.340 -0.000 0.000 0.284 203 L C -0.576 176.254 176.870 -0.066 0.000 1.078 203 L CA 0.387 55.017 54.840 -0.349 0.000 0.815 203 L CB 0.114 41.828 42.059 -0.576 0.000 1.162 203 L HN 0.482 nan 8.230 nan 0.000 0.435 204 K N 4.512 124.840 120.400 -0.120 0.000 2.371 204 K HA 0.508 4.828 4.320 -0.000 0.000 0.251 204 K C -1.524 175.038 176.600 -0.062 0.000 0.934 204 K CA -0.925 55.345 56.287 -0.029 0.000 0.798 204 K CB 2.237 34.739 32.500 0.003 0.000 1.204 204 K HN 0.446 nan 8.250 nan 0.000 0.427 205 L N 2.527 123.725 121.223 -0.041 0.000 2.276 205 L HA 0.364 4.704 4.340 -0.000 0.000 0.286 205 L C -0.120 176.779 176.870 0.048 0.000 1.061 205 L CA 0.504 55.294 54.840 -0.085 0.000 0.807 205 L CB 1.036 42.966 42.059 -0.215 0.000 1.177 205 L HN 0.835 nan 8.230 nan 0.000 0.429 206 T N 0.500 115.098 114.554 0.073 0.000 2.870 206 T HA 0.523 4.873 4.350 -0.000 0.000 0.277 206 T C -0.406 174.467 174.700 0.288 0.000 1.000 206 T CA -0.511 61.715 62.100 0.210 0.000 0.982 206 T CB 1.066 70.031 68.868 0.162 0.000 1.249 206 T HN 0.739 nan 8.240 nan 0.000 0.589 207 D N -0.374 120.227 120.400 0.336 0.000 4.465 207 D HA -0.157 4.483 4.640 -0.000 0.000 0.244 207 D C -1.007 175.387 176.300 0.156 0.000 1.062 207 D CA 0.161 54.322 54.000 0.267 0.000 1.227 207 D CB -1.197 39.723 40.800 0.201 0.000 0.829 207 D HN 0.537 nan 8.370 nan 0.000 0.402 208 F N 0.880 120.825 119.950 -0.009 0.000 2.730 208 F HA 0.383 4.910 4.527 -0.000 0.000 0.295 208 F C 2.115 177.857 175.800 -0.097 0.000 1.143 208 F CA 0.208 58.145 58.000 -0.104 0.000 1.367 208 F CB 0.755 39.715 39.000 -0.067 0.000 0.970 208 F HN 0.377 nan 8.300 nan 0.000 0.514 209 G N -1.141 107.647 108.800 -0.020 0.000 2.744 209 G HA2 -0.138 3.822 3.960 -0.000 0.000 0.211 209 G HA3 -0.138 3.822 3.960 -0.000 0.000 0.211 209 G C 0.925 175.496 174.900 -0.548 0.000 1.143 209 G CA 0.566 45.516 45.100 -0.251 0.000 0.788 209 G HN 0.360 nan 8.290 nan 0.000 0.534 210 F N 0.119 119.991 119.950 -0.131 0.000 2.798 210 F HA 0.513 5.040 4.527 -0.000 0.000 0.328 210 F C 1.365 177.069 175.800 -0.159 0.000 1.098 210 F CA -1.096 56.822 58.000 -0.136 0.000 1.172 210 F CB 0.411 39.319 39.000 -0.153 0.000 1.072 210 F HN 0.113 nan 8.300 nan 0.000 0.555 211 A N 1.519 124.301 122.820 -0.064 0.000 2.462 211 A HA 0.484 4.804 4.320 -0.000 0.000 0.243 211 A C 0.195 177.810 177.584 0.052 0.000 1.076 211 A CA 0.278 52.288 52.037 -0.044 0.000 0.773 211 A CB 0.223 19.223 19.000 0.001 0.000 1.010 211 A HN 0.299 nan 8.150 nan 0.000 0.493 212 K N 0.911 121.348 120.400 0.062 0.000 2.508 212 K HA 0.298 4.618 4.320 -0.000 0.000 0.260 212 K C -0.937 175.706 176.600 0.071 0.000 0.949 212 K CA -0.624 55.702 56.287 0.065 0.000 0.834 212 K CB 2.470 34.999 32.500 0.049 0.000 1.365 212 K HN 0.848 nan 8.250 nan 0.000 0.437 213 E N 1.316 121.555 120.200 0.064 0.000 2.223 213 E HA 0.021 4.371 4.350 -0.000 0.000 0.282 213 E C 0.345 176.967 176.600 0.037 0.000 1.046 213 E CA -0.067 56.367 56.400 0.058 0.000 0.857 213 E CB 0.699 30.432 29.700 0.055 0.000 1.055 213 E HN 0.616 nan 8.360 nan 0.000 0.409 214 T N 0.397 114.969 114.554 0.030 0.000 3.148 214 T HA 0.015 4.365 4.350 -0.000 0.000 0.253 214 T C 0.799 175.502 174.700 0.004 0.000 1.134 214 T CA -0.153 61.952 62.100 0.008 0.000 1.051 214 T CB 0.315 69.175 68.868 -0.013 0.000 0.959 214 T HN 0.231 nan 8.240 nan 0.000 0.525 215 T N 0.884 115.446 114.554 0.012 0.000 2.950 215 T HA 0.565 4.915 4.350 -0.000 0.000 0.288 215 T C 0.104 174.811 174.700 0.011 0.000 1.035 215 T CA -0.565 61.540 62.100 0.009 0.000 1.028 215 T CB 1.750 70.625 68.868 0.011 0.000 1.109 215 T HN 0.275 nan 8.240 nan 0.000 0.514 227 P HA 0.444 nan 4.420 nan 0.000 0.284 227 P C -0.158 176.778 177.300 -0.606 0.000 1.459 227 P CA -0.786 61.857 63.100 -0.761 0.000 0.982 227 P CB 0.178 31.455 31.700 -0.704 0.000 1.184 228 Y N 0.437 120.501 120.300 -0.393 0.000 2.461 228 Y HA 0.168 4.718 4.550 -0.000 0.000 0.277 228 Y C 0.930 176.778 175.900 -0.087 0.000 1.182 228 Y CA -0.684 57.319 58.100 -0.162 0.000 1.276 228 Y CB -0.896 37.550 38.460 -0.023 0.000 1.087 228 Y HN 0.280 nan 8.280 nan 0.000 0.519 229 Y N -2.287 117.962 120.300 -0.085 0.000 2.462 229 Y HA 0.424 4.974 4.550 -0.000 0.000 0.253 229 Y C 0.620 176.511 175.900 -0.016 0.000 1.095 229 Y CA -1.168 56.911 58.100 -0.034 0.000 1.283 229 Y CB -0.774 37.609 38.460 -0.128 0.000 1.138 229 Y HN -0.047 nan 8.280 nan 0.000 0.522 230 V N 2.118 121.879 119.914 -0.254 0.000 3.051 230 V HA 0.589 4.709 4.120 -0.000 0.000 0.306 230 V C 0.500 176.577 176.094 -0.029 0.000 1.083 230 V CA -0.513 61.725 62.300 -0.103 0.000 1.104 230 V CB 0.800 32.490 31.823 -0.221 0.000 1.027 230 V HN 0.481 nan 8.190 nan 0.000 0.483 231 A N 6.732 129.554 122.820 0.003 0.000 2.340 231 A HA 0.609 4.929 4.320 -0.000 0.000 0.268 231 A C -1.318 176.264 177.584 -0.003 0.000 1.100 231 A CA -1.141 50.902 52.037 0.011 0.000 0.803 231 A CB 0.447 19.460 19.000 0.021 0.000 1.043 231 A HN 0.768 nan 8.150 nan 0.000 0.488 232 P HA -0.132 nan 4.420 nan 0.000 0.226 232 P C 0.498 177.796 177.300 -0.003 0.000 1.153 232 P CA 1.226 64.325 63.100 -0.002 0.000 0.777 232 P CB 0.197 31.899 31.700 0.005 0.000 0.794 233 E N 0.121 120.322 120.200 0.001 0.000 2.072 233 E HA -0.071 4.279 4.350 -0.000 0.000 0.190 233 E C 1.991 178.590 176.600 -0.002 0.000 0.982 233 E CA 0.834 57.234 56.400 0.000 0.000 0.803 233 E CB -0.875 28.828 29.700 0.004 0.000 0.755 233 E HN 0.045 nan 8.360 nan 0.000 0.453 234 V N 1.431 121.344 119.914 -0.003 0.000 2.913 234 V HA -0.117 4.003 4.120 -0.000 0.000 0.260 234 V C 1.327 177.414 176.094 -0.012 0.000 1.098 234 V CA 0.930 63.227 62.300 -0.005 0.000 1.121 234 V CB -0.542 31.279 31.823 -0.003 0.000 0.714 234 V HN 0.242 nan 8.190 nan 0.000 0.487 235 L N 1.854 123.068 121.223 -0.015 0.000 2.583 235 L HA 0.514 4.854 4.340 -0.000 0.000 0.239 235 L C 0.982 177.844 176.870 -0.012 0.000 1.347 235 L CA 0.260 55.089 54.840 -0.018 0.000 1.246 235 L CB -1.049 40.997 42.059 -0.022 0.000 1.496 235 L HN 0.415 nan 8.230 nan 0.000 0.413 236 G N 1.385 110.179 108.800 -0.009 0.000 2.755 236 G HA2 -0.158 3.802 3.960 -0.000 0.000 0.686 236 G HA3 -0.158 3.802 3.960 -0.000 0.000 0.686 236 G C -2.856 172.039 174.900 -0.007 0.000 1.427 236 G CA -1.200 43.896 45.100 -0.007 0.000 0.873 236 G HN 0.291 nan 8.290 nan 0.000 0.580 237 P HA 0.643 nan 4.420 nan 0.000 0.284 237 P C -0.512 176.783 177.300 -0.009 0.000 1.258 237 P CA -0.386 62.710 63.100 -0.007 0.000 0.824 237 P CB 1.780 33.477 31.700 -0.006 0.000 1.038 238 E N -0.222 119.970 120.200 -0.012 0.000 2.335 238 E HA 0.518 4.868 4.350 -0.000 0.000 0.280 238 E C -0.493 176.095 176.600 -0.019 0.000 0.918 238 E CA -0.665 55.726 56.400 -0.016 0.000 0.765 238 E CB 1.428 31.114 29.700 -0.022 0.000 1.218 238 E HN 0.356 nan 8.360 nan 0.000 0.425 239 K N 0.617 121.005 120.400 -0.020 0.000 2.863 239 K HA 0.436 4.756 4.320 -0.000 0.000 0.304 239 K C 1.381 177.964 176.600 -0.029 0.000 1.015 239 K CA 1.048 57.322 56.287 -0.022 0.000 1.093 239 K CB -1.139 31.350 32.500 -0.019 0.000 1.345 239 K HN 0.565 nan 8.250 nan 0.000 0.500 240 Y N 0.283 120.564 120.300 -0.031 0.000 2.090 240 Y HA -0.163 4.387 4.550 -0.000 0.000 0.274 240 Y C 1.992 177.869 175.900 -0.039 0.000 1.110 240 Y CA 2.420 60.498 58.100 -0.036 0.000 1.092 240 Y CB -0.969 37.465 38.460 -0.043 0.000 0.992 240 Y HN 0.874 nan 8.280 nan 0.000 0.479 241 D N -1.305 119.076 120.400 -0.032 0.000 4.334 241 D HA -0.353 4.287 4.640 -0.000 0.000 0.183 241 D C 1.362 177.646 176.300 -0.027 0.000 0.667 241 D CA 2.170 56.155 54.000 -0.025 0.000 1.106 241 D CB -1.480 39.302 40.800 -0.030 0.000 0.544 241 D HN 0.564 nan 8.370 nan 0.000 0.458 242 K N 0.782 121.120 120.400 -0.103 0.000 2.173 242 K HA -0.116 4.204 4.320 -0.000 0.000 0.207 242 K C 2.295 178.874 176.600 -0.035 0.000 1.046 242 K CA 1.806 57.955 56.287 -0.230 0.000 0.929 242 K CB -0.248 31.858 32.500 -0.657 0.000 0.720 242 K HN 0.196 nan 8.250 nan 0.000 0.453 243 S N 0.695 116.383 115.700 -0.021 0.000 2.399 243 S HA -0.155 4.315 4.470 -0.000 0.000 0.231 243 S C 2.373 177.026 174.600 0.090 0.000 1.022 243 S CA 1.417 59.640 58.200 0.038 0.000 0.983 243 S CB -0.510 62.701 63.200 0.017 0.000 0.803 243 S HN 0.614 nan 8.310 nan 0.000 0.480 244 C N 1.487 120.826 119.300 0.065 0.000 2.446 244 C HA 0.036 4.496 4.460 -0.000 0.000 0.279 244 C C 1.969 177.043 174.990 0.140 0.000 1.366 244 C CA 0.053 59.122 59.018 0.085 0.000 1.763 244 C CB -1.111 26.634 27.740 0.008 0.000 1.929 244 C HN 0.312 nan 8.230 nan 0.000 0.509 245 D N 1.338 121.817 120.400 0.131 0.000 2.144 245 D HA -0.064 4.576 4.640 -0.000 0.000 0.200 245 D C 2.306 178.640 176.300 0.057 0.000 0.978 245 D CA 1.304 55.369 54.000 0.108 0.000 0.833 245 D CB -0.276 40.623 40.800 0.165 0.000 0.961 245 D HN 0.409 nan 8.370 nan 0.000 0.470 246 M N -0.640 119.016 119.600 0.093 0.000 2.175 246 M HA -0.107 4.373 4.480 -0.000 0.000 0.264 246 M C 2.133 178.458 176.300 0.041 0.000 1.063 246 M CA 0.715 56.026 55.300 0.019 0.000 1.119 246 M CB -1.173 31.465 32.600 0.064 0.000 1.377 246 M HN 0.310 nan 8.290 nan 0.000 0.415 247 W N 1.568 122.845 121.300 -0.038 0.000 2.354 247 W HA -0.180 4.480 4.660 -0.000 0.000 0.315 247 W C 2.037 178.534 176.519 -0.036 0.000 1.206 247 W CA 1.922 59.249 57.345 -0.030 0.000 1.290 247 W CB -0.500 28.944 29.460 -0.026 0.000 1.152 247 W HN 0.220 nan 8.180 nan 0.000 0.489 248 S N 1.628 117.414 115.700 0.143 0.000 2.374 248 S HA -0.274 4.196 4.470 -0.000 0.000 0.227 248 S C 1.742 176.280 174.600 -0.103 0.000 1.037 248 S CA 1.792 60.011 58.200 0.031 0.000 1.024 248 S CB -1.004 62.233 63.200 0.062 0.000 0.861 248 S HN 0.262 nan 8.310 nan 0.000 0.456 249 L N 1.858 123.000 121.223 -0.136 0.000 2.042 249 L HA -0.029 4.311 4.340 -0.000 0.000 0.210 249 L C 2.370 179.133 176.870 -0.179 0.000 1.076 249 L CA 1.942 56.662 54.840 -0.200 0.000 0.749 249 L CB -1.266 40.583 42.059 -0.350 0.000 0.893 249 L HN 0.341 nan 8.230 nan 0.000 0.432 250 G N -1.485 107.174 108.800 -0.235 0.000 2.418 250 G HA2 -0.196 3.764 3.960 -0.000 0.000 0.217 250 G HA3 -0.196 3.764 3.960 -0.000 0.000 0.217 250 G C 1.557 176.296 174.900 -0.268 0.000 1.158 250 G CA 0.995 45.945 45.100 -0.251 0.000 0.771 250 G HN 0.310 nan 8.290 nan 0.000 0.545 251 V N 1.229 120.907 119.914 -0.394 0.000 2.287 251 V HA -0.218 3.902 4.120 -0.000 0.000 0.248 251 V C 2.796 178.878 176.094 -0.021 0.000 1.053 251 V CA 1.816 63.953 62.300 -0.272 0.000 1.027 251 V CB -0.464 31.224 31.823 -0.223 0.000 0.646 251 V HN 0.395 nan 8.190 nan 0.000 0.447 252 I N -0.910 119.670 120.570 0.017 0.000 2.208 252 I HA -0.339 3.831 4.170 -0.000 0.000 0.245 252 I C 2.516 178.761 176.117 0.214 0.000 1.097 252 I CA 2.014 63.402 61.300 0.145 0.000 1.363 252 I CB -0.293 37.733 38.000 0.043 0.000 1.051 252 I HN 0.309 nan 8.210 nan 0.000 0.413 253 M N -0.650 119.042 119.600 0.153 0.000 2.159 253 M HA -0.278 4.202 4.480 -0.000 0.000 0.263 253 M C 2.422 178.863 176.300 0.235 0.000 1.063 253 M CA 1.893 57.322 55.300 0.215 0.000 1.110 253 M CB -0.209 32.513 32.600 0.204 0.000 1.374 253 M HN 0.226 nan 8.290 nan 0.000 0.411 254 Y N 1.054 121.404 120.300 0.083 0.000 2.114 254 Y HA -0.238 4.312 4.550 -0.000 0.000 0.284 254 Y C 1.879 177.820 175.900 0.068 0.000 1.143 254 Y CA 2.231 60.416 58.100 0.140 0.000 1.135 254 Y CB -0.306 38.090 38.460 -0.106 0.000 0.980 254 Y HN 0.202 nan 8.280 nan 0.000 0.499 255 I N -0.494 120.202 120.570 0.209 0.000 2.361 255 I HA -0.310 3.860 4.170 -0.000 0.000 0.251 255 I C 2.352 178.393 176.117 -0.127 0.000 1.133 255 I CA 1.048 62.329 61.300 -0.031 0.000 1.413 255 I CB -0.507 37.441 38.000 -0.087 0.000 1.073 255 I HN 0.263 nan 8.210 nan 0.000 0.424 256 L N 0.208 121.519 121.223 0.146 0.000 2.046 256 L HA -0.215 4.125 4.340 -0.000 0.000 0.208 256 L C 2.497 179.435 176.870 0.114 0.000 1.077 256 L CA 1.528 56.519 54.840 0.252 0.000 0.747 256 L CB -0.190 42.088 42.059 0.366 0.000 0.896 256 L HN 0.262 nan 8.230 nan 0.000 0.432 257 L N -1.237 119.951 121.223 -0.060 0.000 2.049 257 L HA -0.188 4.152 4.340 -0.000 0.000 0.203 257 L C 2.758 179.291 176.870 -0.561 0.000 1.074 257 L CA 1.264 55.929 54.840 -0.292 0.000 0.749 257 L CB -0.416 41.375 42.059 -0.447 0.000 0.907 257 L HN 0.510 nan 8.230 nan 0.000 0.439 258 C N -2.150 116.673 119.300 -0.796 0.000 2.611 258 C HA 0.545 5.005 4.460 -0.000 0.000 0.283 258 C C 1.754 176.467 174.990 -0.461 0.000 1.340 258 C CA 0.309 58.822 59.018 -0.840 0.000 1.716 258 C CB -0.112 26.869 27.740 -1.265 0.000 2.134 258 C HN 0.648 nan 8.230 nan 0.000 0.526 259 G N -0.497 108.028 108.800 -0.458 0.000 2.370 259 G HA2 0.077 4.037 3.960 -0.000 0.000 0.174 259 G HA3 0.077 4.037 3.960 -0.000 0.000 0.174 259 G C -0.295 174.539 174.900 -0.110 0.000 1.002 259 G CA 0.173 45.126 45.100 -0.245 0.000 0.730 259 G HN 1.182 nan 8.290 nan 0.000 0.497 260 Y N -0.951 119.348 120.300 -0.002 0.000 2.553 260 Y HA 0.835 5.385 4.550 -0.000 0.000 0.347 260 Y C -2.715 173.283 175.900 0.164 0.000 1.019 260 Y CA -3.415 54.719 58.100 0.056 0.000 1.032 260 Y CB 0.939 39.453 38.460 0.090 0.000 1.284 260 Y HN 0.008 nan 8.280 nan 0.000 0.466 261 P HA 0.066 nan 4.420 nan 0.000 0.269 261 P C -2.108 175.157 177.300 -0.059 0.000 1.209 261 P CA -1.210 61.948 63.100 0.097 0.000 0.776 261 P CB 1.000 32.754 31.700 0.090 0.000 0.876 262 P HA -0.035 nan 4.420 nan 0.000 0.223 262 P C -0.022 176.629 177.300 -1.082 0.000 1.151 262 P CA 1.353 63.595 63.100 -1.430 0.000 0.787 262 P CB 0.093 30.464 31.700 -2.215 0.000 0.788 275 M N 0.508 120.109 119.600 0.001 0.000 2.349 275 M HA 0.111 4.591 4.480 -0.000 0.000 0.266 275 M C 2.647 178.923 176.300 -0.039 0.000 1.076 275 M CA 1.862 57.169 55.300 0.012 0.000 1.126 275 M CB 0.036 32.658 32.600 0.038 0.000 1.392 275 M HN 0.346 nan 8.290 nan 0.000 0.440 276 K N -0.209 120.158 120.400 -0.054 0.000 2.360 276 K HA -0.083 4.237 4.320 -0.000 0.000 0.201 276 K C 1.386 177.915 176.600 -0.119 0.000 1.046 276 K CA 2.042 58.272 56.287 -0.095 0.000 0.945 276 K CB -1.610 30.845 32.500 -0.074 0.000 0.750 276 K HN 0.630 nan 8.250 nan 0.000 0.464 277 T N -0.269 114.234 114.554 -0.084 0.000 2.939 277 T HA 0.029 4.379 4.350 -0.000 0.000 0.254 277 T C 2.048 176.697 174.700 -0.085 0.000 1.041 277 T CA 0.594 62.647 62.100 -0.078 0.000 1.142 277 T CB -0.020 68.822 68.868 -0.043 0.000 0.874 277 T HN 0.472 nan 8.240 nan 0.000 0.452 278 R N 0.595 121.061 120.500 -0.057 0.000 2.152 278 R HA 0.041 4.381 4.340 -0.000 0.000 0.232 278 R C 2.233 178.422 176.300 -0.184 0.000 1.117 278 R CA 1.015 57.114 56.100 -0.002 0.000 0.981 278 R CB -0.544 29.838 30.300 0.137 0.000 0.870 278 R HN 0.435 nan 8.270 nan 0.000 0.451 279 I N 0.131 120.408 120.570 -0.489 0.000 2.233 279 I HA -0.217 3.953 4.170 -0.000 0.000 0.243 279 I C 3.058 178.917 176.117 -0.430 0.000 1.093 279 I CA 1.508 62.283 61.300 -0.874 0.000 1.380 279 I CB -0.416 37.154 38.000 -0.717 0.000 1.067 279 I HN 0.151 nan 8.210 nan 0.000 0.413 280 R N 0.418 120.746 120.500 -0.286 0.000 2.237 280 R HA -0.024 4.316 4.340 -0.000 0.000 0.219 280 R C 1.814 178.049 176.300 -0.108 0.000 1.080 280 R CA 1.154 57.134 56.100 -0.200 0.000 0.995 280 R CB -1.032 29.171 30.300 -0.161 0.000 0.875 280 R HN 0.275 nan 8.270 nan 0.000 0.462 281 M N -1.084 118.474 119.600 -0.070 0.000 2.334 281 M HA 0.157 4.637 4.480 -0.000 0.000 0.266 281 M C 1.532 177.868 176.300 0.061 0.000 1.082 281 M CA 1.394 56.691 55.300 -0.003 0.000 1.141 281 M CB -0.069 32.539 32.600 0.013 0.000 1.380 281 M HN 0.581 nan 8.290 nan 0.000 0.440 282 G N 2.724 111.604 108.800 0.134 0.000 2.212 282 G HA2 -0.225 3.735 3.960 -0.000 0.000 0.255 282 G HA3 -0.225 3.735 3.960 -0.000 0.000 0.255 282 G C -0.116 174.979 174.900 0.324 0.000 1.062 282 G CA 0.477 45.785 45.100 0.348 0.000 0.815 282 G HN 0.642 nan 8.290 nan 0.000 0.497 283 Q N -0.666 119.340 119.800 0.343 0.000 2.347 283 Q HA 0.734 5.074 4.340 -0.000 0.000 0.262 283 Q C -0.496 175.640 176.000 0.227 0.000 0.980 283 Q CA -1.252 54.630 55.803 0.131 0.000 0.867 283 Q CB 1.084 29.859 28.738 0.063 0.000 1.242 283 Q HN 1.104 nan 8.270 nan 0.000 0.453 284 Y N -0.983 119.243 120.300 -0.124 0.000 2.442 284 Y HA 0.598 5.148 4.550 -0.000 0.000 0.330 284 Y C -1.003 174.641 175.900 -0.427 0.000 1.100 284 Y CA -1.427 56.431 58.100 -0.405 0.000 1.034 284 Y CB 1.114 39.047 38.460 -0.877 0.000 1.285 284 Y HN 0.459 nan 8.280 nan 0.000 0.440 285 E N 1.974 122.034 120.200 -0.233 0.000 2.345 285 E HA 0.413 4.763 4.350 -0.000 0.000 0.259 285 E C -1.484 174.896 176.600 -0.366 0.000 1.117 285 E CA -0.407 55.870 56.400 -0.206 0.000 0.913 285 E CB 0.543 30.222 29.700 -0.036 0.000 1.057 285 E HN 0.625 nan 8.360 nan 0.000 0.432 286 F N 2.742 122.611 119.950 -0.134 0.000 2.366 286 F HA 0.280 4.807 4.527 -0.000 0.000 0.328 286 F C -1.842 173.996 175.800 0.063 0.000 1.180 286 F CA -1.887 55.869 58.000 -0.407 0.000 1.232 286 F CB 0.752 39.464 39.000 -0.480 0.000 1.513 286 F HN 0.133 nan 8.300 nan 0.000 0.540 287 P HA 0.141 nan 4.420 nan 0.000 0.279 287 P C -0.530 177.039 177.300 0.449 0.000 1.239 287 P CA -0.317 63.002 63.100 0.364 0.000 0.789 287 P CB 1.011 32.869 31.700 0.263 0.000 0.933 288 N N 3.008 121.878 118.700 0.282 0.000 2.408 288 N HA 0.243 4.983 4.740 -0.000 0.000 0.260 288 N C -1.618 173.990 175.510 0.164 0.000 1.242 288 N CA -1.692 51.492 53.050 0.224 0.000 0.959 288 N CB -0.669 37.913 38.487 0.157 0.000 1.201 288 N HN 0.361 nan 8.380 nan 0.000 0.511 289 P HA 0.237 nan 4.420 nan 0.000 0.249 289 P C -0.213 177.191 177.300 0.172 0.000 1.544 289 P CA 0.260 63.435 63.100 0.125 0.000 0.932 289 P CB 0.408 32.150 31.700 0.069 0.000 1.524 290 E N -0.634 119.667 120.200 0.169 0.000 2.042 290 E HA -0.047 4.303 4.350 -0.000 0.000 0.189 290 E C 0.868 177.365 176.600 -0.171 0.000 0.974 290 E CA 1.254 57.668 56.400 0.024 0.000 0.806 290 E CB -0.527 29.117 29.700 -0.093 0.000 0.769 290 E HN 0.310 nan 8.360 nan 0.000 0.451 291 W N 1.131 122.477 121.300 0.077 0.000 3.256 291 W HA 0.075 4.735 4.660 -0.000 0.000 0.269 291 W C 1.790 178.309 176.519 -0.000 0.000 1.310 291 W CA 0.564 57.925 57.345 0.027 0.000 1.673 291 W CB 0.071 29.610 29.460 0.132 0.000 1.115 291 W HN 0.061 nan 8.180 nan 0.000 0.686 292 S N -0.617 115.191 115.700 0.180 0.000 2.481 292 S HA -0.120 4.350 4.470 -0.000 0.000 0.231 292 S C 1.432 176.061 174.600 0.048 0.000 0.996 292 S CA 1.134 59.400 58.200 0.109 0.000 0.942 292 S CB -0.013 63.246 63.200 0.099 0.000 0.768 292 S HN 0.121 nan 8.310 nan 0.000 0.520 293 E N 0.890 121.095 120.200 0.008 0.000 2.364 293 E HA 0.260 4.610 4.350 -0.000 0.000 0.196 293 E C 0.038 176.607 176.600 -0.052 0.000 0.990 293 E CA -0.053 56.324 56.400 -0.038 0.000 0.886 293 E CB 0.299 29.943 29.700 -0.093 0.000 0.866 293 E HN 0.402 nan 8.360 nan 0.000 0.493 294 V N 2.196 122.084 119.914 -0.044 0.000 2.614 294 V HA 0.142 4.262 4.120 -0.000 0.000 0.291 294 V C 0.659 176.722 176.094 -0.052 0.000 1.049 294 V CA -0.494 61.777 62.300 -0.049 0.000 1.038 294 V CB 1.134 32.963 31.823 0.011 0.000 0.980 294 V HN 0.210 nan 8.190 nan 0.000 0.481 295 S N 2.445 118.095 115.700 -0.084 0.000 2.600 295 S HA 0.121 4.591 4.470 -0.000 0.000 0.265 295 S C 0.984 175.501 174.600 -0.138 0.000 1.325 295 S CA 0.103 58.250 58.200 -0.089 0.000 1.002 295 S CB 1.048 64.206 63.200 -0.069 0.000 0.921 295 S HN 0.783 nan 8.310 nan 0.000 0.554 296 E N 0.621 120.751 120.200 -0.117 0.000 2.110 296 E HA -0.175 4.175 4.350 -0.000 0.000 0.193 296 E C 1.883 178.397 176.600 -0.144 0.000 0.988 296 E CA 1.833 58.150 56.400 -0.140 0.000 0.804 296 E CB -0.403 29.243 29.700 -0.090 0.000 0.745 296 E HN 0.846 nan 8.360 nan 0.000 0.458 297 E N -0.358 119.779 120.200 -0.105 0.000 2.058 297 E HA -0.189 4.161 4.350 -0.000 0.000 0.194 297 E C 1.954 178.458 176.600 -0.160 0.000 0.997 297 E CA 1.836 58.196 56.400 -0.067 0.000 0.801 297 E CB 0.030 29.724 29.700 -0.010 0.000 0.746 297 E HN 0.227 nan 8.360 nan 0.000 0.450 298 V N 1.320 121.045 119.914 -0.315 0.000 2.343 298 V HA -0.246 3.874 4.120 -0.000 0.000 0.247 298 V C 2.319 178.192 176.094 -0.368 0.000 1.051 298 V CA 2.110 64.088 62.300 -0.537 0.000 1.036 298 V CB -0.478 30.916 31.823 -0.714 0.000 0.654 298 V HN 0.227 nan 8.190 nan 0.000 0.451 299 K N -0.586 119.602 120.400 -0.352 0.000 2.097 299 K HA -0.181 4.139 4.320 -0.000 0.000 0.206 299 K C 2.131 178.593 176.600 -0.230 0.000 1.049 299 K CA 1.665 57.666 56.287 -0.477 0.000 0.933 299 K CB -0.294 31.657 32.500 -0.915 0.000 0.717 299 K HN 0.276 nan 8.250 nan 0.000 0.442 300 M N 0.960 120.455 119.600 -0.175 0.000 2.229 300 M HA -0.083 4.397 4.480 -0.000 0.000 0.264 300 M C 1.829 178.102 176.300 -0.046 0.000 1.063 300 M CA 1.140 56.400 55.300 -0.068 0.000 1.114 300 M CB -0.152 32.423 32.600 -0.043 0.000 1.387 300 M HN 0.096 nan 8.290 nan 0.000 0.420 301 L N -0.251 120.896 121.223 -0.127 0.000 2.027 301 L HA -0.067 4.273 4.340 -0.000 0.000 0.206 301 L C 2.052 178.893 176.870 -0.048 0.000 1.074 301 L CA 1.775 56.517 54.840 -0.164 0.000 0.745 301 L CB -0.580 41.248 42.059 -0.385 0.000 0.898 301 L HN 0.353 nan 8.230 nan 0.000 0.433 302 I N -0.786 119.763 120.570 -0.035 0.000 2.208 302 I HA -0.323 3.847 4.170 -0.000 0.000 0.245 302 I C 2.659 178.820 176.117 0.074 0.000 1.097 302 I CA 1.281 62.600 61.300 0.031 0.000 1.363 302 I CB -0.421 37.652 38.000 0.122 0.000 1.051 302 I HN 0.229 nan 8.210 nan 0.000 0.413 303 R N 0.708 121.310 120.500 0.169 0.000 2.091 303 R HA -0.187 4.153 4.340 -0.000 0.000 0.238 303 R C 2.029 178.421 176.300 0.153 0.000 1.136 303 R CA 2.017 58.258 56.100 0.235 0.000 0.959 303 R CB -0.502 29.919 30.300 0.202 0.000 0.856 303 R HN 0.494 nan 8.270 nan 0.000 0.437 304 N N 0.035 118.792 118.700 0.095 0.000 2.244 304 N HA -0.083 4.657 4.740 -0.000 0.000 0.183 304 N C 1.525 177.093 175.510 0.096 0.000 1.016 304 N CA 0.626 53.732 53.050 0.093 0.000 0.866 304 N CB 0.098 38.630 38.487 0.074 0.000 0.980 304 N HN 0.142 nan 8.380 nan 0.000 0.430 305 L N 0.161 121.419 121.223 0.058 0.000 2.418 305 L HA 0.078 4.418 4.340 -0.000 0.000 0.218 305 L C 0.663 177.514 176.870 -0.032 0.000 1.125 305 L CA 0.447 55.296 54.840 0.016 0.000 0.835 305 L CB 0.152 42.185 42.059 -0.043 0.000 0.953 305 L HN 0.192 nan 8.230 nan 0.000 0.454 306 L N 0.420 121.619 121.223 -0.040 0.000 3.073 306 L HA 0.174 4.514 4.340 -0.000 0.000 0.242 306 L C 0.029 177.125 176.870 0.376 0.000 1.317 306 L CA -0.235 54.547 54.840 -0.097 0.000 1.081 306 L CB -0.037 41.773 42.059 -0.415 0.000 1.456 306 L HN -0.002 nan 8.230 nan 0.000 0.525 307 K N 0.326 120.943 120.400 0.363 0.000 2.322 307 K HA 0.170 4.490 4.320 -0.000 0.000 0.283 307 K C 1.146 177.950 176.600 0.339 0.000 1.042 307 K CA -0.057 56.417 56.287 0.310 0.000 0.958 307 K CB 1.638 34.255 32.500 0.194 0.000 0.984 307 K HN 0.065 nan 8.250 nan 0.000 0.473 308 T N 1.230 115.918 114.554 0.224 0.000 2.708 308 T HA -0.174 4.176 4.350 -0.000 0.000 0.266 308 T C 0.662 175.352 174.700 -0.017 0.000 1.037 308 T CA 1.247 63.381 62.100 0.057 0.000 1.146 308 T CB -0.051 68.837 68.868 0.033 0.000 0.865 308 T HN 0.469 nan 8.240 nan 0.000 0.435 309 E N 2.665 122.881 120.200 0.027 0.000 2.257 309 E HA 0.098 4.448 4.350 -0.000 0.000 0.278 309 E C -1.548 175.065 176.600 0.022 0.000 1.049 309 E CA -2.423 53.981 56.400 0.006 0.000 0.876 309 E CB 1.075 30.785 29.700 0.018 0.000 1.035 309 E HN 0.068 nan 8.360 nan 0.000 0.419 310 P HA -0.204 nan 4.420 nan 0.000 0.215 310 P C 0.952 178.266 177.300 0.023 0.000 1.153 310 P CA 1.707 64.810 63.100 0.005 0.000 0.853 310 P CB -0.105 31.577 31.700 -0.030 0.000 0.788 311 T N -3.717 110.845 114.554 0.014 0.000 3.035 311 T HA -0.080 4.270 4.350 -0.000 0.000 0.268 311 T C 1.923 176.643 174.700 0.034 0.000 1.109 311 T CA 0.803 62.915 62.100 0.019 0.000 1.119 311 T CB -0.656 68.218 68.868 0.010 0.000 0.900 311 T HN 0.168 nan 8.240 nan 0.000 0.503 312 Q N -0.071 119.756 119.800 0.045 0.000 2.402 312 Q HA 0.220 4.560 4.340 -0.000 0.000 0.206 312 Q C 0.935 176.983 176.000 0.080 0.000 0.919 312 Q CA -0.197 55.642 55.803 0.059 0.000 0.923 312 Q CB 0.350 29.125 28.738 0.061 0.000 1.048 312 Q HN 0.463 nan 8.270 nan 0.000 0.515 313 R N 1.287 121.842 120.500 0.090 0.000 2.389 313 R HA 0.128 4.468 4.340 -0.000 0.000 0.295 313 R C 0.041 176.401 176.300 0.100 0.000 1.075 313 R CA -0.118 56.051 56.100 0.115 0.000 1.005 313 R CB 0.520 30.908 30.300 0.147 0.000 0.987 313 R HN 0.112 nan 8.270 nan 0.000 0.452 314 M N 3.632 123.297 119.600 0.108 0.000 2.240 314 M HA -0.060 4.420 4.480 -0.000 0.000 0.346 314 M C -0.057 176.314 176.300 0.118 0.000 1.236 314 M CA 0.752 56.123 55.300 0.117 0.000 0.986 314 M CB 0.527 33.211 32.600 0.141 0.000 1.786 314 M HN 0.729 nan 8.290 nan 0.000 0.457 315 T N 2.297 116.923 114.554 0.121 0.000 2.882 315 T HA 0.184 4.534 4.350 -0.000 0.000 0.287 315 T C 0.954 175.761 174.700 0.179 0.000 1.014 315 T CA -0.885 61.289 62.100 0.125 0.000 1.049 315 T CB 1.019 69.946 68.868 0.098 0.000 1.001 315 T HN 0.735 nan 8.240 nan 0.000 0.525 316 I N 1.881 122.572 120.570 0.201 0.000 2.264 316 I HA -0.142 4.028 4.170 -0.000 0.000 0.248 316 I C 2.346 178.614 176.117 0.253 0.000 1.111 316 I CA 1.880 63.321 61.300 0.234 0.000 1.382 316 I CB -0.841 37.305 38.000 0.244 0.000 1.060 316 I HN 0.932 nan 8.210 nan 0.000 0.418 317 T N -0.263 114.404 114.554 0.189 0.000 2.746 317 T HA -0.165 4.185 4.350 -0.000 0.000 0.267 317 T C 1.745 176.536 174.700 0.151 0.000 1.039 317 T CA 1.684 63.874 62.100 0.149 0.000 1.142 317 T CB -0.382 68.552 68.868 0.110 0.000 0.866 317 T HN 0.481 nan 8.240 nan 0.000 0.444 318 E N 0.262 120.561 120.200 0.165 0.000 2.106 318 E HA -0.017 4.333 4.350 -0.000 0.000 0.192 318 E C 1.793 178.517 176.600 0.207 0.000 0.984 318 E CA 0.635 57.132 56.400 0.162 0.000 0.806 318 E CB -0.254 29.537 29.700 0.151 0.000 0.750 318 E HN 0.487 nan 8.360 nan 0.000 0.458 319 F N 1.274 121.284 119.950 0.100 0.000 2.102 319 F HA -0.212 4.315 4.527 -0.000 0.000 0.298 319 F C 2.078 177.952 175.800 0.124 0.000 1.105 319 F CA 1.331 59.391 58.000 0.100 0.000 1.239 319 F CB 0.017 39.060 39.000 0.072 0.000 0.991 319 F HN -0.057 nan 8.300 nan 0.000 0.474 320 M N 0.236 119.895 119.600 0.099 0.000 2.319 320 M HA -0.142 4.338 4.480 -0.000 0.000 0.265 320 M C 1.606 177.887 176.300 -0.031 0.000 1.068 320 M CA 0.975 56.265 55.300 -0.017 0.000 1.118 320 M CB -1.356 31.309 32.600 0.107 0.000 1.395 320 M HN 0.230 nan 8.290 nan 0.000 0.435 321 N N -0.339 118.378 118.700 0.028 0.000 2.354 321 N HA -0.088 4.652 4.740 -0.000 0.000 0.179 321 N C 0.705 176.224 175.510 0.015 0.000 1.021 321 N CA 0.343 53.408 53.050 0.025 0.000 0.887 321 N CB -0.336 38.180 38.487 0.048 0.000 0.974 321 N HN 0.423 nan 8.380 nan 0.000 0.437 322 H N 2.234 121.264 119.070 -0.068 0.000 3.034 322 H HA -0.007 4.549 4.556 -0.000 0.000 0.324 322 H C -1.478 173.827 175.328 -0.038 0.000 1.015 322 H CA -0.882 55.139 56.048 -0.046 0.000 1.429 322 H CB 1.395 31.123 29.762 -0.058 0.000 1.429 322 H HN -0.034 nan 8.280 nan 0.000 0.585 323 P HA -0.202 nan 4.420 nan 0.000 0.216 323 P C 1.367 178.657 177.300 -0.017 0.000 1.154 323 P CA 1.478 64.442 63.100 -0.226 0.000 0.865 323 P CB -0.213 31.313 31.700 -0.290 0.000 0.789 324 W N -0.149 121.132 121.300 -0.032 0.000 2.363 324 W HA -0.152 4.508 4.660 -0.000 0.000 0.296 324 W C 1.838 178.356 176.519 -0.002 0.000 1.212 324 W CA 1.317 58.706 57.345 0.073 0.000 1.260 324 W CB -0.499 29.082 29.460 0.201 0.000 1.131 324 W HN -0.190 nan 8.180 nan 0.000 0.530 325 I N -0.367 120.241 120.570 0.064 0.000 2.339 325 I HA -0.203 3.967 4.170 -0.000 0.000 0.245 325 I C 2.327 178.334 176.117 -0.183 0.000 1.096 325 I CA 1.351 62.527 61.300 -0.207 0.000 1.408 325 I CB -1.467 36.278 38.000 -0.425 0.000 1.092 325 I HN 0.065 nan 8.210 nan 0.000 0.423 326 M N 0.246 119.776 119.600 -0.116 0.000 2.117 326 M HA -0.147 4.333 4.480 -0.000 0.000 0.262 326 M C 0.521 176.760 176.300 -0.100 0.000 1.065 326 M CA 1.540 56.783 55.300 -0.094 0.000 1.114 326 M CB 0.139 32.698 32.600 -0.067 0.000 1.361 326 M HN 0.113 nan 8.290 nan 0.000 0.408 327 Q N 0.279 120.013 119.800 -0.110 0.000 2.901 327 Q HA 0.196 4.536 4.340 -0.000 0.000 0.265 327 Q C 0.678 176.572 176.000 -0.177 0.000 1.263 327 Q CA -0.009 55.727 55.803 -0.113 0.000 1.088 327 Q CB 0.549 29.238 28.738 -0.081 0.000 1.339 327 Q HN 0.306 nan 8.270 nan 0.000 0.546 328 S N 0.168 115.747 115.700 -0.203 0.000 2.474 328 S HA -0.078 4.392 4.470 -0.000 0.000 0.235 328 S C 1.385 175.857 174.600 -0.213 0.000 0.997 328 S CA 1.019 59.055 58.200 -0.274 0.000 0.949 328 S CB 0.196 63.258 63.200 -0.230 0.000 0.766 328 S HN 0.491 nan 8.310 nan 0.000 0.517 329 T N 0.337 114.805 114.554 -0.144 0.000 3.275 329 T HA 0.478 4.828 4.350 -0.000 0.000 0.265 329 T C 0.663 175.312 174.700 -0.085 0.000 0.978 329 T CA 0.453 62.489 62.100 -0.106 0.000 0.923 329 T CB -0.311 68.510 68.868 -0.078 0.000 1.126 329 T HN 0.340 nan 8.240 nan 0.000 0.538 330 K N -0.239 120.105 120.400 -0.093 0.000 2.567 330 K HA 0.499 4.819 4.320 -0.000 0.000 0.218 330 K C 0.444 177.019 176.600 -0.042 0.000 1.440 330 K CA 0.446 56.697 56.287 -0.059 0.000 0.995 330 K CB 0.068 32.538 32.500 -0.050 0.000 1.186 330 K HN 0.385 nan 8.250 nan 0.000 0.593 331 V N 3.252 123.128 119.914 -0.064 0.000 2.572 331 V HA 0.349 4.469 4.120 -0.000 0.000 0.291 331 V C -2.708 173.383 176.094 -0.006 0.000 1.039 331 V CA -2.021 60.278 62.300 -0.001 0.000 1.055 331 V CB 1.050 32.844 31.823 -0.047 0.000 0.969 331 V HN 0.326 nan 8.190 nan 0.000 0.482 332 P HA -0.015 nan 4.420 nan 0.000 0.264 332 P C -0.333 176.951 177.300 -0.025 0.000 1.179 332 P CA 0.555 63.654 63.100 -0.002 0.000 0.763 332 P CB 0.217 31.922 31.700 0.010 0.000 0.806 333 Q N 1.058 120.831 119.800 -0.046 0.000 2.294 333 Q HA 0.041 4.381 4.340 -0.000 0.000 0.256 333 Q C 0.100 176.051 176.000 -0.081 0.000 0.907 333 Q CA -0.096 55.663 55.803 -0.073 0.000 0.954 333 Q CB -0.295 28.404 28.738 -0.066 0.000 1.102 333 Q HN 0.416 nan 8.270 nan 0.000 0.429 334 T N 0.850 115.359 114.554 -0.075 0.000 2.888 334 T HA 0.221 4.571 4.350 -0.000 0.000 0.301 334 T C -2.427 172.193 174.700 -0.134 0.000 1.001 334 T CA -1.641 60.407 62.100 -0.087 0.000 1.147 334 T CB 0.700 69.524 68.868 -0.073 0.000 0.931 334 T HN 0.120 nan 8.240 nan 0.000 0.541 335 P HA 0.340 nan 4.420 nan 0.000 0.272 335 P C -0.967 176.187 177.300 -0.244 0.000 1.223 335 P CA -0.595 62.414 63.100 -0.151 0.000 0.784 335 P CB 0.486 32.136 31.700 -0.084 0.000 0.923 336 L N 2.194 123.273 121.223 -0.240 0.000 2.301 336 L HA 0.348 4.688 4.340 -0.000 0.000 0.264 336 L C 1.262 177.984 176.870 -0.247 0.000 1.016 336 L CA -0.305 54.328 54.840 -0.344 0.000 0.821 336 L CB 0.667 42.604 42.059 -0.202 0.000 1.346 336 L HN 0.450 nan 8.230 nan 0.000 0.429 337 H N -0.405 118.633 119.070 -0.055 0.000 2.526 337 H HA 0.134 4.690 4.556 -0.000 0.000 0.274 337 H C 1.132 176.447 175.328 -0.022 0.000 0.999 337 H CA 0.475 56.505 56.048 -0.031 0.000 1.157 337 H CB -0.229 29.506 29.762 -0.045 0.000 1.407 337 H HN 0.600 nan 8.280 nan 0.000 0.568 338 T N 0.730 115.314 114.554 0.050 0.000 2.592 338 T HA -0.230 4.120 4.350 -0.000 0.000 0.267 338 T C 2.272 176.965 174.700 -0.012 0.000 1.060 338 T CA 2.228 64.328 62.100 -0.000 0.000 1.167 338 T CB -0.218 68.680 68.868 0.050 0.000 0.863 338 T HN 0.366 nan 8.240 nan 0.000 0.431 339 S N 1.044 116.750 115.700 0.009 0.000 2.370 339 S HA -0.124 4.346 4.470 -0.000 0.000 0.226 339 S C 2.217 176.821 174.600 0.006 0.000 1.033 339 S CA 1.299 59.491 58.200 -0.013 0.000 1.011 339 S CB -0.292 62.909 63.200 0.001 0.000 0.852 339 S HN 0.373 nan 8.310 nan 0.000 0.457 340 R N 0.777 121.297 120.500 0.033 0.000 2.096 340 R HA -0.012 4.328 4.340 -0.000 0.000 0.235 340 R C 2.159 178.473 176.300 0.023 0.000 1.127 340 R CA 1.001 57.117 56.100 0.028 0.000 0.968 340 R CB -0.834 29.487 30.300 0.035 0.000 0.861 340 R HN 0.282 nan 8.270 nan 0.000 0.440 341 V N 0.368 120.302 119.914 0.033 0.000 2.515 341 V HA -0.158 3.962 4.120 -0.000 0.000 0.250 341 V C 1.904 178.012 176.094 0.024 0.000 1.058 341 V CA 1.285 63.614 62.300 0.048 0.000 1.064 341 V CB -0.384 31.497 31.823 0.095 0.000 0.675 341 V HN 0.160 nan 8.190 nan 0.000 0.461 342 L N -0.288 120.927 121.223 -0.012 0.000 2.201 342 L HA -0.051 4.289 4.340 -0.000 0.000 0.212 342 L C 1.702 178.570 176.870 -0.004 0.000 1.105 342 L CA 1.578 56.401 54.840 -0.029 0.000 0.775 342 L CB -0.558 41.464 42.059 -0.063 0.000 0.913 342 L HN 0.199 nan 8.230 nan 0.000 0.440 343 K N -0.252 120.150 120.400 0.003 0.000 3.233 343 K HA 0.005 4.325 4.320 -0.000 0.000 0.283 343 K C 0.469 177.075 176.600 0.009 0.000 1.209 343 K CA 0.066 56.357 56.287 0.007 0.000 1.197 343 K CB 0.113 32.617 32.500 0.007 0.000 1.431 343 K HN 0.162 nan 8.250 nan 0.000 0.326 344 E N -0.226 119.981 120.200 0.011 0.000 3.441 344 E HA 0.019 4.369 4.350 -0.000 0.000 0.195 344 E C -0.174 176.433 176.600 0.013 0.000 1.172 344 E CA 0.068 56.475 56.400 0.011 0.000 1.457 344 E CB 0.213 29.920 29.700 0.012 0.000 1.388 344 E HN 0.238 nan 8.360 nan 0.000 0.551 345 D N 0.000 120.410 120.400 0.017 0.000 6.856 345 D HA 0.000 4.640 4.640 -0.000 0.000 0.175 345 D CA 0.000 54.012 54.000 0.020 0.000 0.868 345 D CB 0.000 40.815 40.800 0.026 0.000 0.688 345 D HN 0.000 nan 8.370 nan 0.000 0.683