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 2r3m_1_A DATA FIRST_RESID 1 DATA SEQUENCE MENFQKVEKI GEGTYGVVYK ARNKLTGEVV ALKKIRXXXX XXXVPSTAIR DATA SEQUENCE EISLLKELNH PNIVKLLDVI HTENKLYLVF EFLHQDLKKF MDASALTGIP DATA SEQUENCE LPLIKSYLFQ LLQGLAFCHS HRVLHRDLKP QNLLINTEGA IKLADFGLAR DATA SEQUENCE AXXXXXXXXX HEVVTLWYRA PEILLGXKYY STAVDIWSLG CIFAEMVTRR DATA SEQUENCE ALFPGDSEID QLFRIFRTLG TPDEVVWPGV TSMPDYKPSF PKWARQDFSK DATA SEQUENCE VVPPLDEDGR SLLSQMLHYD PNKRISAKAA LAHPFFQDVT KPVPHLRL VARS RESID RESNAME ATOMNAME SS_SHIFT SHIFT RC_SHIFT HM_SHIFT EF_SHIFT SIGMA FORMAT %4d %4s %4s %9.3f %9.3f %9.3f %9.3f %9.3f %9.3f 1 M HA 0.000 nan 4.480 nan 0.000 0.227 1 M C 0.000 176.280 176.300 -0.033 0.000 1.140 1 M CA 0.000 55.222 55.300 -0.130 0.000 0.988 1 M CB 0.000 32.361 32.600 -0.399 0.000 1.302 2 E N -0.028 120.137 120.200 -0.058 0.000 2.455 2 E HA -0.119 4.234 4.350 0.006 0.000 0.202 2 E C 0.506 177.039 176.600 -0.111 0.000 1.045 2 E CA 1.106 57.465 56.400 -0.067 0.000 0.872 2 E CB -0.703 28.962 29.700 -0.059 0.000 0.792 2 E HN 0.626 nan 8.360 nan 0.000 0.542 3 N N -0.108 118.488 118.700 -0.174 0.000 2.463 3 N HA 0.048 4.792 4.740 0.006 0.000 0.181 3 N C -0.492 174.623 175.510 -0.658 0.000 1.078 3 N CA 0.382 53.177 53.050 -0.424 0.000 0.902 3 N CB 0.131 38.274 38.487 -0.573 0.000 0.970 3 N HN 0.104 nan 8.380 nan 0.000 0.451 4 F N 0.443 120.331 119.950 -0.104 0.000 2.532 4 F HA 0.340 4.871 4.527 0.006 0.000 0.321 4 F C 0.472 176.215 175.800 -0.096 0.000 1.089 4 F CA -0.988 56.953 58.000 -0.097 0.000 0.926 4 F CB 1.689 40.621 39.000 -0.113 0.000 1.168 4 F HN -0.275 nan 8.300 nan 0.000 0.459 5 Q N 3.510 123.376 119.800 0.109 0.000 2.347 5 Q HA 0.325 4.669 4.340 0.006 0.000 0.262 5 Q C -1.109 174.921 176.000 0.050 0.000 0.980 5 Q CA -0.807 55.021 55.803 0.041 0.000 0.867 5 Q CB 1.054 29.799 28.738 0.012 0.000 1.242 5 Q HN 0.588 nan 8.270 nan 0.000 0.453 6 K N 2.907 123.317 120.400 0.016 0.000 2.383 6 K HA 0.083 4.407 4.320 0.006 0.000 0.286 6 K C 0.435 177.088 176.600 0.088 0.000 1.051 6 K CA -0.256 56.057 56.287 0.043 0.000 0.974 6 K CB 1.219 33.681 32.500 -0.063 0.000 0.968 6 K HN 0.501 nan 8.250 nan 0.000 0.475 7 V N 2.530 122.504 119.914 0.099 0.000 2.575 7 V HA -0.070 4.053 4.120 0.006 0.000 0.242 7 V C 0.347 176.489 176.094 0.080 0.000 1.045 7 V CA 0.941 63.272 62.300 0.052 0.000 1.065 7 V CB -0.472 31.337 31.823 -0.023 0.000 0.717 7 V HN 0.957 nan 8.190 nan 0.000 0.467 8 E N -0.567 119.706 120.200 0.122 0.000 2.389 8 E HA 0.273 4.627 4.350 0.006 0.000 0.281 8 E C -0.944 175.603 176.600 -0.087 0.000 1.072 8 E CA -0.875 55.560 56.400 0.059 0.000 0.845 8 E CB 1.202 30.910 29.700 0.013 0.000 1.239 8 E HN 0.076 nan 8.360 nan 0.000 0.434 9 K N 3.149 123.362 120.400 -0.312 0.000 2.310 9 K HA 0.238 4.562 4.320 0.006 0.000 0.290 9 K C 0.746 177.167 176.600 -0.297 0.000 1.077 9 K CA -0.394 55.477 56.287 -0.693 0.000 0.922 9 K CB 0.268 32.379 32.500 -0.648 0.000 1.057 9 K HN 0.672 nan 8.250 nan 0.000 0.479 10 I N 0.744 121.187 120.570 -0.212 0.000 3.684 10 I HA 0.331 4.505 4.170 0.006 0.000 0.304 10 I C 0.506 176.578 176.117 -0.075 0.000 1.278 10 I CA -0.268 60.992 61.300 -0.066 0.000 1.272 10 I CB -0.019 38.012 38.000 0.052 0.000 1.029 10 I HN 0.691 nan 8.210 nan 0.000 0.458 11 G N 1.729 110.456 108.800 -0.121 0.000 2.350 11 G HA2 0.098 4.062 3.960 0.006 0.000 0.304 11 G HA3 0.098 4.062 3.960 0.006 0.000 0.304 11 G C -1.617 173.234 174.900 -0.082 0.000 1.421 11 G CA -0.871 44.177 45.100 -0.088 0.000 0.934 11 G HN 0.348 nan 8.290 nan 0.000 0.632 12 E N 0.621 120.782 120.200 -0.065 0.000 2.121 12 E HA 0.505 4.858 4.350 0.006 0.000 0.255 12 E C 0.905 177.469 176.600 -0.060 0.000 0.906 12 E CA -0.444 55.926 56.400 -0.050 0.000 0.745 12 E CB 1.583 31.254 29.700 -0.048 0.000 1.155 12 E HN 0.814 nan 8.360 nan 0.000 0.424 13 G N 1.753 110.528 108.800 -0.043 0.000 2.590 13 G HA2 -0.053 3.910 3.960 0.006 0.000 0.276 13 G HA3 -0.053 3.910 3.960 0.006 0.000 0.276 13 G C 0.890 175.696 174.900 -0.156 0.000 1.337 13 G CA -0.204 44.854 45.100 -0.071 0.000 1.030 13 G HN 0.382 nan 8.290 nan 0.000 0.534 14 T N -0.804 113.552 114.554 -0.329 0.000 2.904 14 T HA -0.082 4.272 4.350 0.006 0.000 0.267 14 T C 1.716 176.049 174.700 -0.610 0.000 1.059 14 T CA 1.655 63.414 62.100 -0.568 0.000 1.137 14 T CB -0.230 68.092 68.868 -0.911 0.000 0.879 14 T HN 0.506 nan 8.240 nan 0.000 0.467 15 Y N 1.024 121.322 120.300 -0.003 0.000 2.481 15 Y HA 0.553 5.107 4.550 0.007 0.000 0.258 15 Y C 1.468 177.370 175.900 0.004 0.000 1.103 15 Y CA -0.476 57.623 58.100 -0.002 0.000 1.287 15 Y CB 0.425 38.883 38.460 -0.003 0.000 1.108 15 Y HN 0.350 nan 8.280 nan 0.000 0.529 16 G N -0.727 108.142 108.800 0.116 0.000 2.342 16 G HA2 0.326 4.290 3.960 0.006 0.000 0.297 16 G HA3 0.326 4.290 3.960 0.006 0.000 0.297 16 G C -1.855 173.102 174.900 0.096 0.000 1.313 16 G CA -0.655 44.505 45.100 0.101 0.000 0.830 16 G HN -0.099 nan 8.290 nan 0.000 0.506 17 V N -0.360 119.633 119.914 0.133 0.000 2.775 17 V HA 0.593 4.717 4.120 0.006 0.000 0.299 17 V C -0.013 176.193 176.094 0.187 0.000 1.062 17 V CA -0.220 62.158 62.300 0.129 0.000 1.063 17 V CB 1.264 33.216 31.823 0.214 0.000 0.994 17 V HN 0.715 nan 8.190 nan 0.000 0.483 18 V N 7.219 127.178 119.914 0.075 0.000 2.459 18 V HA 0.497 4.621 4.120 0.006 0.000 0.295 18 V C -0.882 175.238 176.094 0.043 0.000 1.029 18 V CA -0.511 61.863 62.300 0.122 0.000 0.874 18 V CB 1.407 33.264 31.823 0.057 0.000 0.985 18 V HN 0.843 nan 8.190 nan 0.000 0.438 19 Y N 2.470 122.814 120.300 0.073 0.000 2.524 19 Y HA 0.492 5.046 4.550 0.006 0.000 0.344 19 Y C 0.263 176.194 175.900 0.053 0.000 1.012 19 Y CA -0.909 57.223 58.100 0.054 0.000 1.068 19 Y CB 1.890 40.370 38.460 0.033 0.000 1.249 19 Y HN 0.501 nan 8.280 nan 0.000 0.468 20 K N 2.083 122.573 120.400 0.150 0.000 2.201 20 K HA 0.807 5.131 4.320 0.006 0.000 0.278 20 K C -1.184 175.415 176.600 -0.002 0.000 1.027 20 K CA -0.207 56.067 56.287 -0.023 0.000 0.909 20 K CB 0.528 32.899 32.500 -0.215 0.000 1.062 20 K HN 0.785 nan 8.250 nan 0.000 0.465 21 A N 4.019 126.814 122.820 -0.042 0.000 2.569 21 A HA 0.600 4.924 4.320 0.006 0.000 0.290 21 A C -1.442 176.169 177.584 0.044 0.000 1.136 21 A CA -0.935 51.120 52.037 0.028 0.000 0.710 21 A CB 1.559 20.591 19.000 0.054 0.000 1.303 21 A HN 0.817 nan 8.150 nan 0.000 0.413 22 R N 1.143 121.705 120.500 0.104 0.000 2.534 22 R HA 0.289 4.633 4.340 0.006 0.000 0.301 22 R C -0.985 175.387 176.300 0.121 0.000 0.961 22 R CA -0.662 55.490 56.100 0.087 0.000 0.871 22 R CB 1.039 31.347 30.300 0.013 0.000 1.170 22 R HN 0.814 nan 8.270 nan 0.000 0.446 23 N N 3.743 122.490 118.700 0.078 0.000 2.416 23 N HA -0.036 4.708 4.740 0.006 0.000 0.271 23 N C 0.169 175.571 175.510 -0.180 0.000 1.245 23 N CA 0.528 53.466 53.050 -0.187 0.000 0.940 23 N CB 0.959 39.365 38.487 -0.135 0.000 1.175 23 N HN 0.640 nan 8.380 nan 0.000 0.483 24 K N 2.706 122.966 120.400 -0.234 0.000 2.362 24 K HA -0.119 4.205 4.320 0.006 0.000 0.202 24 K C 1.157 177.680 176.600 -0.129 0.000 1.045 24 K CA 1.123 57.320 56.287 -0.150 0.000 0.936 24 K CB 0.291 32.702 32.500 -0.149 0.000 0.747 24 K HN 0.558 nan 8.250 nan 0.000 0.467 25 L N -1.173 119.955 121.223 -0.159 0.000 2.370 25 L HA -0.043 4.301 4.340 0.006 0.000 0.191 25 L C 2.504 179.326 176.870 -0.080 0.000 1.203 25 L CA 0.982 55.754 54.840 -0.114 0.000 0.825 25 L CB -0.976 41.007 42.059 -0.126 0.000 1.048 25 L HN 0.116 nan 8.230 nan 0.000 0.487 26 T N -2.011 112.496 114.554 -0.079 0.000 3.025 26 T HA -0.001 4.353 4.350 0.006 0.000 0.270 26 T C 1.536 176.220 174.700 -0.028 0.000 1.126 26 T CA 0.863 62.937 62.100 -0.044 0.000 1.105 26 T CB -0.264 68.585 68.868 -0.030 0.000 0.884 26 T HN 0.659 nan 8.240 nan 0.000 0.522 27 G N 0.954 109.733 108.800 -0.036 0.000 2.212 27 G HA2 -0.314 3.650 3.960 0.006 0.000 0.266 27 G HA3 -0.314 3.650 3.960 0.006 0.000 0.266 27 G C -0.109 174.792 174.900 0.001 0.000 0.978 27 G CA 0.319 45.408 45.100 -0.019 0.000 0.632 27 G HN 0.822 nan 8.290 nan 0.000 0.537 28 E N 0.327 120.535 120.200 0.014 0.000 2.502 28 E HA 0.294 4.648 4.350 0.006 0.000 0.261 28 E C 0.226 176.860 176.600 0.056 0.000 0.974 28 E CA -0.042 56.384 56.400 0.044 0.000 0.936 28 E CB 0.481 30.220 29.700 0.065 0.000 0.926 28 E HN 0.159 nan 8.360 nan 0.000 0.459 29 V N 5.901 125.837 119.914 0.036 0.000 2.439 29 V HA 0.340 4.464 4.120 0.006 0.000 0.282 29 V C 0.199 176.308 176.094 0.023 0.000 1.039 29 V CA -0.258 62.027 62.300 -0.026 0.000 0.913 29 V CB 1.100 32.855 31.823 -0.112 0.000 0.983 29 V HN 0.551 nan 8.190 nan 0.000 0.460 30 V N 2.262 122.186 119.914 0.017 0.000 3.182 30 V HA 1.027 5.150 4.120 0.006 0.000 0.308 30 V C -0.353 175.822 176.094 0.134 0.000 1.240 30 V CA -1.000 61.371 62.300 0.118 0.000 1.063 30 V CB 2.021 33.909 31.823 0.109 0.000 1.076 30 V HN 1.018 nan 8.190 nan 0.000 0.446 31 A N 1.620 124.590 122.820 0.250 0.000 2.288 31 A HA 0.852 5.176 4.320 0.006 0.000 0.320 31 A C -0.987 176.709 177.584 0.188 0.000 1.217 31 A CA -0.473 51.729 52.037 0.275 0.000 0.840 31 A CB 0.928 20.114 19.000 0.309 0.000 1.179 31 A HN 1.313 nan 8.150 nan 0.000 0.504 32 L N 2.555 123.858 121.223 0.132 0.000 2.298 32 L HA 0.473 4.817 4.340 0.006 0.000 0.284 32 L C 0.061 177.051 176.870 0.200 0.000 1.013 32 L CA -0.148 54.727 54.840 0.058 0.000 0.824 32 L CB 1.181 43.171 42.059 -0.115 0.000 1.221 32 L HN 0.683 nan 8.230 nan 0.000 0.418 33 K N 5.205 125.746 120.400 0.235 0.000 2.213 33 K HA 0.312 4.636 4.320 0.006 0.000 0.270 33 K C -0.707 176.016 176.600 0.206 0.000 1.002 33 K CA -0.664 55.772 56.287 0.248 0.000 0.868 33 K CB 0.857 33.536 32.500 0.299 0.000 1.093 33 K HN 0.474 nan 8.250 nan 0.000 0.454 34 K N 7.066 127.581 120.400 0.190 0.000 2.264 34 K HA 0.171 4.495 4.320 0.006 0.000 0.277 34 K C -0.507 176.091 176.600 -0.002 0.000 1.067 34 K CA -0.637 55.676 56.287 0.044 0.000 0.900 34 K CB 0.550 33.122 32.500 0.121 0.000 1.124 34 K HN 0.589 nan 8.250 nan 0.000 0.469 35 I N 4.502 125.016 120.570 -0.094 0.000 2.294 35 I HA 0.236 4.410 4.170 0.006 0.000 0.295 35 I C 0.824 176.908 176.117 -0.056 0.000 1.098 35 I CA 0.538 61.817 61.300 -0.035 0.000 1.277 35 I CB -0.334 37.607 38.000 -0.098 0.000 1.434 35 I HN 0.838 nan 8.210 nan 0.000 0.498 45 P HA 0.201 nan 4.420 nan 0.000 0.264 45 P C 0.925 178.212 177.300 -0.023 0.000 1.183 45 P CA 0.153 63.247 63.100 -0.010 0.000 0.763 45 P CB 0.679 32.367 31.700 -0.020 0.000 0.807 46 S N 1.023 116.723 115.700 -0.000 0.000 2.442 46 S HA -0.147 4.327 4.470 0.006 0.000 0.236 46 S C 1.739 176.329 174.600 -0.017 0.000 1.007 46 S CA 1.602 59.802 58.200 -0.001 0.000 0.965 46 S CB -0.878 62.331 63.200 0.014 0.000 0.773 46 S HN 0.795 nan 8.310 nan 0.000 0.504 47 T N 1.044 115.586 114.554 -0.019 0.000 2.777 47 T HA 0.061 4.415 4.350 0.006 0.000 0.266 47 T C 2.009 176.687 174.700 -0.037 0.000 1.040 47 T CA 0.959 63.047 62.100 -0.021 0.000 1.141 47 T CB -0.594 68.265 68.868 -0.014 0.000 0.868 47 T HN 0.351 nan 8.240 nan 0.000 0.444 48 A N 2.265 125.050 122.820 -0.057 0.000 1.877 48 A HA 0.040 4.364 4.320 0.006 0.000 0.216 48 A C 2.441 179.969 177.584 -0.094 0.000 1.186 48 A CA 1.484 53.470 52.037 -0.087 0.000 0.620 48 A CB -0.823 18.106 19.000 -0.118 0.000 0.822 48 A HN 0.472 nan 8.150 nan 0.000 0.443 49 I N -0.198 120.311 120.570 -0.101 0.000 2.151 49 I HA -0.275 3.899 4.170 0.006 0.000 0.243 49 I C 2.600 178.685 176.117 -0.054 0.000 1.080 49 I CA 1.868 63.110 61.300 -0.096 0.000 1.339 49 I CB -1.315 36.640 38.000 -0.074 0.000 1.039 49 I HN 0.381 nan 8.210 nan 0.000 0.409 50 R N 0.176 120.656 120.500 -0.034 0.000 2.115 50 R HA -0.186 4.158 4.340 0.006 0.000 0.230 50 R C 2.198 178.487 176.300 -0.019 0.000 1.111 50 R CA 1.154 57.243 56.100 -0.019 0.000 0.976 50 R CB -0.202 30.092 30.300 -0.010 0.000 0.870 50 R HN 0.311 nan 8.270 nan 0.000 0.445 51 E N 1.001 121.186 120.200 -0.025 0.000 2.072 51 E HA -0.116 4.238 4.350 0.006 0.000 0.190 51 E C 1.735 178.324 176.600 -0.020 0.000 0.982 51 E CA 1.059 57.448 56.400 -0.017 0.000 0.803 51 E CB 0.039 29.726 29.700 -0.022 0.000 0.755 51 E HN 0.093 nan 8.360 nan 0.000 0.453 52 I N 0.516 121.061 120.570 -0.042 0.000 2.252 52 I HA -0.168 4.006 4.170 0.006 0.000 0.245 52 I C 2.169 178.265 176.117 -0.036 0.000 1.102 52 I CA 1.073 62.346 61.300 -0.045 0.000 1.385 52 I CB -1.208 36.743 38.000 -0.081 0.000 1.064 52 I HN 0.076 nan 8.210 nan 0.000 0.414 53 S N 1.013 116.692 115.700 -0.036 0.000 2.419 53 S HA -0.109 4.364 4.470 0.006 0.000 0.235 53 S C 2.087 176.679 174.600 -0.014 0.000 1.019 53 S CA 0.962 59.146 58.200 -0.027 0.000 0.982 53 S CB -0.289 62.900 63.200 -0.019 0.000 0.789 53 S HN 0.380 nan 8.310 nan 0.000 0.490 54 L N 0.632 121.851 121.223 -0.007 0.000 2.141 54 L HA -0.035 4.308 4.340 0.006 0.000 0.209 54 L C 1.977 178.850 176.870 0.006 0.000 1.094 54 L CA 0.870 55.711 54.840 0.002 0.000 0.763 54 L CB -0.352 41.712 42.059 0.009 0.000 0.908 54 L HN 0.322 nan 8.230 nan 0.000 0.437 55 L N -0.560 120.671 121.223 0.014 0.000 2.201 55 L HA -0.198 4.146 4.340 0.006 0.000 0.212 55 L C 2.421 179.305 176.870 0.023 0.000 1.105 55 L CA 1.016 55.878 54.840 0.037 0.000 0.775 55 L CB -0.371 41.729 42.059 0.068 0.000 0.913 55 L HN 0.176 nan 8.230 nan 0.000 0.440 56 K N -0.035 120.363 120.400 -0.005 0.000 2.281 56 K HA -0.170 4.154 4.320 0.006 0.000 0.203 56 K C 1.591 178.190 176.600 -0.002 0.000 1.046 56 K CA 1.071 57.348 56.287 -0.016 0.000 0.938 56 K CB -0.008 32.474 32.500 -0.029 0.000 0.737 56 K HN 0.444 nan 8.250 nan 0.000 0.458 57 E N 0.295 120.495 120.200 0.001 0.000 2.415 57 E HA -0.031 4.322 4.350 0.006 0.000 0.197 57 E C 0.132 176.735 176.600 0.006 0.000 1.007 57 E CA -0.038 56.363 56.400 0.001 0.000 0.890 57 E CB 0.265 29.963 29.700 -0.004 0.000 0.891 57 E HN 0.042 nan 8.360 nan 0.000 0.496 58 L N 3.196 124.426 121.223 0.012 0.000 2.376 58 L HA 0.080 4.423 4.340 0.006 0.000 0.250 58 L C -0.809 176.142 176.870 0.135 0.000 1.335 58 L CA 0.130 55.009 54.840 0.065 0.000 1.214 58 L CB -0.561 41.509 42.059 0.017 0.000 1.395 58 L HN -0.143 nan 8.230 nan 0.000 0.424 59 N N 2.277 121.029 118.700 0.088 0.000 2.426 59 N HA 0.347 5.091 4.740 0.006 0.000 0.275 59 N C -1.023 174.277 175.510 -0.350 0.000 1.019 59 N CA -0.371 52.639 53.050 -0.067 0.000 0.941 59 N CB 1.296 39.750 38.487 -0.054 0.000 1.123 59 N HN 0.522 nan 8.380 nan 0.000 0.486 60 H N 0.799 119.583 119.070 -0.475 0.000 3.079 60 H HA 0.307 4.867 4.556 0.006 0.000 0.356 60 H C -2.152 172.979 175.328 -0.329 0.000 1.221 60 H CA -1.136 54.530 56.048 -0.637 0.000 1.185 60 H CB 2.033 31.176 29.762 -1.032 0.000 1.882 60 H HN 0.209 nan 8.280 nan 0.000 0.543 61 P HA -0.021 nan 4.420 nan 0.000 0.222 61 P C -0.278 176.950 177.300 -0.119 0.000 1.147 61 P CA 1.174 64.067 63.100 -0.346 0.000 0.790 61 P CB 0.212 31.667 31.700 -0.409 0.000 0.780 62 N N -0.980 117.792 118.700 0.119 0.000 2.273 62 N HA 0.229 4.973 4.740 0.006 0.000 0.231 62 N C -0.269 175.278 175.510 0.062 0.000 1.134 62 N CA -0.037 53.079 53.050 0.109 0.000 0.856 62 N CB 0.207 38.759 38.487 0.110 0.000 1.068 62 N HN 0.122 nan 8.380 nan 0.000 0.510 63 I N 0.773 121.367 120.570 0.040 0.000 2.466 63 I HA 0.244 4.418 4.170 0.006 0.000 0.289 63 I C -0.280 175.860 176.117 0.038 0.000 1.026 63 I CA -1.152 60.161 61.300 0.022 0.000 1.078 63 I CB 2.264 40.239 38.000 -0.042 0.000 1.249 63 I HN -0.227 nan 8.210 nan 0.000 0.429 64 V N 6.433 126.379 119.914 0.054 0.000 2.493 64 V HA -0.050 4.074 4.120 0.006 0.000 0.292 64 V C 0.761 176.964 176.094 0.182 0.000 1.016 64 V CA 0.059 62.393 62.300 0.057 0.000 1.097 64 V CB 0.310 32.106 31.823 -0.045 0.000 0.947 64 V HN 0.659 nan 8.190 nan 0.000 0.479 65 K N 4.413 124.910 120.400 0.163 0.000 2.416 65 K HA 0.147 4.471 4.320 0.006 0.000 0.283 65 K C -0.471 176.289 176.600 0.267 0.000 1.037 65 K CA -0.633 55.752 56.287 0.164 0.000 0.995 65 K CB 0.460 33.008 32.500 0.080 0.000 0.938 65 K HN 0.502 nan 8.250 nan 0.000 0.475 66 L N 6.927 128.235 121.223 0.142 0.000 2.261 66 L HA 0.151 4.494 4.340 0.006 0.000 0.289 66 L C 0.363 177.140 176.870 -0.155 0.000 1.059 66 L CA 0.311 55.025 54.840 -0.210 0.000 0.816 66 L CB 0.639 42.559 42.059 -0.232 0.000 1.191 66 L HN 0.800 nan 8.230 nan 0.000 0.431 67 L N 3.054 124.177 121.223 -0.167 0.000 2.127 67 L HA 0.240 4.584 4.340 0.006 0.000 0.203 67 L C 0.202 177.027 176.870 -0.074 0.000 1.080 67 L CA 0.573 55.373 54.840 -0.067 0.000 0.768 67 L CB -0.102 41.953 42.059 -0.006 0.000 0.924 67 L HN 0.604 nan 8.230 nan 0.000 0.444 68 D N -1.637 118.687 120.400 -0.126 0.000 2.623 68 D HA 0.358 5.002 4.640 0.006 0.000 0.241 68 D C -1.397 174.835 176.300 -0.114 0.000 1.241 68 D CA -0.237 53.717 54.000 -0.076 0.000 0.788 68 D CB 3.628 44.433 40.800 0.009 0.000 1.413 68 D HN -0.366 nan 8.370 nan 0.000 0.429 69 V N 1.959 121.836 119.914 -0.061 0.000 2.448 69 V HA 0.516 4.640 4.120 0.006 0.000 0.295 69 V C -0.006 176.106 176.094 0.031 0.000 1.025 69 V CA -0.553 61.718 62.300 -0.048 0.000 0.859 69 V CB 1.602 33.390 31.823 -0.058 0.000 0.988 69 V HN 0.367 nan 8.190 nan 0.000 0.431 70 I N 4.514 125.134 120.570 0.084 0.000 2.410 70 I HA 0.400 4.574 4.170 0.006 0.000 0.286 70 I C -0.843 175.422 176.117 0.247 0.000 1.009 70 I CA -0.512 60.889 61.300 0.169 0.000 1.111 70 I CB 1.360 39.484 38.000 0.208 0.000 1.262 70 I HN 0.592 nan 8.210 nan 0.000 0.443 71 H N 5.468 124.587 119.070 0.081 0.000 2.595 71 H HA 0.629 5.189 4.556 0.006 0.000 0.313 71 H C -0.895 174.478 175.328 0.075 0.000 1.023 71 H CA -0.628 55.453 56.048 0.056 0.000 1.218 71 H CB 1.038 30.810 29.762 0.016 0.000 1.403 71 H HN 0.665 nan 8.280 nan 0.000 0.477 72 T N 1.380 116.020 114.554 0.142 0.000 2.923 72 T HA 0.281 4.635 4.350 0.006 0.000 0.311 72 T C -0.214 174.499 174.700 0.022 0.000 1.183 72 T CA -1.020 61.101 62.100 0.035 0.000 1.020 72 T CB 1.549 70.491 68.868 0.124 0.000 1.165 72 T HN 0.617 nan 8.240 nan 0.000 0.482 73 E N 1.395 121.577 120.200 -0.030 0.000 2.494 73 E HA -0.282 4.072 4.350 0.006 0.000 0.249 73 E C -0.241 176.348 176.600 -0.018 0.000 1.184 73 E CA 0.537 56.931 56.400 -0.011 0.000 0.727 73 E CB -1.426 28.297 29.700 0.039 0.000 1.281 73 E HN 0.797 nan 8.360 nan 0.000 0.405 74 N N -0.830 117.812 118.700 -0.097 0.000 2.776 74 N HA -0.143 4.601 4.740 0.006 0.000 0.249 74 N C -0.512 175.080 175.510 0.137 0.000 1.111 74 N CA 1.377 54.425 53.050 -0.003 0.000 0.711 74 N CB -0.363 38.133 38.487 0.015 0.000 1.065 74 N HN 0.216 nan 8.380 nan 0.000 0.556 75 K N 0.460 120.944 120.400 0.139 0.000 2.267 75 K HA 0.622 4.946 4.320 0.006 0.000 0.246 75 K C -0.700 175.939 176.600 0.065 0.000 0.954 75 K CA -0.813 55.494 56.287 0.033 0.000 0.824 75 K CB 1.619 34.100 32.500 -0.031 0.000 1.167 75 K HN 0.102 nan 8.250 nan 0.000 0.431 76 L N 3.320 124.381 121.223 -0.270 0.000 2.372 76 L HA 0.435 4.779 4.340 0.006 0.000 0.274 76 L C -1.736 174.870 176.870 -0.440 0.000 0.988 76 L CA -0.404 54.281 54.840 -0.258 0.000 0.833 76 L CB 0.881 42.778 42.059 -0.269 0.000 1.236 76 L HN 0.479 nan 8.230 nan 0.000 0.410 77 Y N 5.207 125.504 120.300 -0.004 0.000 2.341 77 Y HA 0.594 5.147 4.550 0.005 0.000 0.338 77 Y C -0.473 175.379 175.900 -0.080 0.000 0.965 77 Y CA -0.766 57.313 58.100 -0.035 0.000 1.108 77 Y CB 1.687 40.116 38.460 -0.051 0.000 1.180 77 Y HN 0.326 nan 8.280 nan 0.000 0.458 78 L N 4.655 125.911 121.223 0.055 0.000 2.296 78 L HA 0.567 4.911 4.340 0.006 0.000 0.286 78 L C -0.809 175.968 176.870 -0.155 0.000 1.023 78 L CA -1.102 53.673 54.840 -0.108 0.000 0.812 78 L CB 1.273 43.294 42.059 -0.064 0.000 1.223 78 L HN 0.352 nan 8.230 nan 0.000 0.421 79 V N 3.951 123.688 119.914 -0.295 0.000 2.350 79 V HA 0.402 4.525 4.120 0.006 0.000 0.276 79 V C -0.259 175.675 176.094 -0.268 0.000 1.028 79 V CA -0.244 61.916 62.300 -0.233 0.000 0.860 79 V CB 0.871 32.577 31.823 -0.195 0.000 0.990 79 V HN 0.394 nan 8.190 nan 0.000 0.453 80 F N 1.894 121.848 119.950 0.006 0.000 2.575 80 F HA 0.466 4.997 4.527 0.006 0.000 0.330 80 F C 0.667 176.503 175.800 0.059 0.000 1.056 80 F CA -0.994 57.026 58.000 0.034 0.000 0.964 80 F CB 1.340 40.364 39.000 0.039 0.000 1.258 80 F HN 0.583 nan 8.300 nan 0.000 0.484 81 E N 1.478 121.854 120.200 0.294 0.000 2.392 81 E HA 0.057 4.411 4.350 0.006 0.000 0.264 81 E C -1.429 175.292 176.600 0.201 0.000 1.024 81 E CA -0.274 56.245 56.400 0.198 0.000 0.903 81 E CB 0.659 30.439 29.700 0.133 0.000 0.963 81 E HN 0.467 nan 8.360 nan 0.000 0.432 82 F N 4.299 124.266 119.950 0.029 0.000 2.404 82 F HA 0.429 4.959 4.527 0.005 0.000 0.339 82 F C -1.355 174.402 175.800 -0.071 0.000 1.105 82 F CA -0.727 57.249 58.000 -0.039 0.000 1.087 82 F CB 0.726 39.675 39.000 -0.085 0.000 1.143 82 F HN 0.418 nan 8.300 nan 0.000 0.491 83 L N 6.066 126.715 121.223 -0.958 0.000 2.386 83 L HA 0.325 4.669 4.340 0.006 0.000 0.271 83 L C 0.328 176.559 176.870 -1.065 0.000 0.993 83 L CA -0.419 54.010 54.840 -0.685 0.000 0.819 83 L CB 1.895 43.745 42.059 -0.349 0.000 1.294 83 L HN 0.648 nan 8.230 nan 0.000 0.414 84 H N -0.155 118.577 119.070 -0.564 0.000 2.495 84 H HA 0.092 4.652 4.556 0.006 0.000 0.287 84 H C 0.144 175.351 175.328 -0.203 0.000 1.033 84 H CA 0.781 56.640 56.048 -0.315 0.000 1.307 84 H CB 0.294 30.048 29.762 -0.014 0.000 1.401 84 H HN 0.507 nan 8.280 nan 0.000 0.555 85 Q N 0.377 120.113 119.800 -0.106 0.000 2.462 85 Q HA 0.249 4.593 4.340 0.006 0.000 0.285 85 Q C -1.662 174.268 176.000 -0.116 0.000 1.035 85 Q CA -1.053 54.710 55.803 -0.067 0.000 0.799 85 Q CB 2.059 30.792 28.738 -0.009 0.000 1.452 85 Q HN 0.288 nan 8.270 nan 0.000 0.404 86 D N 0.575 120.933 120.400 -0.070 0.000 2.374 86 D HA 0.209 4.852 4.640 0.006 0.000 0.239 86 D C 0.351 176.640 176.300 -0.018 0.000 0.991 86 D CA -0.752 53.197 54.000 -0.084 0.000 0.960 86 D CB 0.912 41.662 40.800 -0.084 0.000 1.284 86 D HN 0.460 nan 8.370 nan 0.000 0.512 87 L N 0.543 121.740 121.223 -0.043 0.000 2.131 87 L HA -0.031 4.313 4.340 0.006 0.000 0.210 87 L C 2.039 178.980 176.870 0.117 0.000 1.092 87 L CA 1.791 56.661 54.840 0.051 0.000 0.759 87 L CB -0.693 41.352 42.059 -0.023 0.000 0.903 87 L HN 0.673 nan 8.230 nan 0.000 0.435 88 K N -0.402 120.028 120.400 0.051 0.000 2.002 88 K HA -0.219 4.105 4.320 0.006 0.000 0.209 88 K C 2.146 178.794 176.600 0.080 0.000 1.048 88 K CA 1.716 58.039 56.287 0.060 0.000 0.930 88 K CB -0.086 32.427 32.500 0.021 0.000 0.714 88 K HN 0.257 nan 8.250 nan 0.000 0.438 89 K N -0.340 120.107 120.400 0.079 0.000 2.097 89 K HA -0.155 4.169 4.320 0.006 0.000 0.206 89 K C 2.028 178.712 176.600 0.141 0.000 1.049 89 K CA 1.510 57.851 56.287 0.089 0.000 0.933 89 K CB -0.262 32.284 32.500 0.077 0.000 0.717 89 K HN 0.136 nan 8.250 nan 0.000 0.442 90 F N 1.550 121.516 119.950 0.027 0.000 2.146 90 F HA -0.124 4.406 4.527 0.006 0.000 0.298 90 F C 2.038 177.878 175.800 0.068 0.000 1.096 90 F CA 1.406 59.438 58.000 0.054 0.000 1.275 90 F CB -0.095 38.949 39.000 0.073 0.000 1.008 90 F HN -0.064 nan 8.300 nan 0.000 0.480 91 M N -0.284 119.349 119.600 0.054 0.000 2.117 91 M HA -0.208 4.276 4.480 0.006 0.000 0.262 91 M C 1.742 178.004 176.300 -0.064 0.000 1.065 91 M CA 1.675 56.952 55.300 -0.038 0.000 1.114 91 M CB -0.606 32.035 32.600 0.067 0.000 1.361 91 M HN 0.020 nan 8.290 nan 0.000 0.408 92 D N 0.671 121.065 120.400 -0.010 0.000 2.123 92 D HA -0.105 4.539 4.640 0.006 0.000 0.196 92 D C 1.906 178.180 176.300 -0.043 0.000 0.992 92 D CA 1.650 55.645 54.000 -0.008 0.000 0.833 92 D CB -0.140 40.673 40.800 0.021 0.000 0.954 92 D HN 0.331 nan 8.370 nan 0.000 0.455 93 A N -0.058 122.722 122.820 -0.066 0.000 2.067 93 A HA -0.046 4.278 4.320 0.006 0.000 0.219 93 A C 2.020 179.509 177.584 -0.157 0.000 1.158 93 A CA 1.103 53.092 52.037 -0.081 0.000 0.661 93 A CB 0.005 18.987 19.000 -0.030 0.000 0.801 93 A HN 0.118 nan 8.150 nan 0.000 0.452 94 S N -0.545 114.995 115.700 -0.267 0.000 2.582 94 S HA 0.431 4.905 4.470 0.006 0.000 0.234 94 S C 1.706 176.218 174.600 -0.147 0.000 0.961 94 S CA 0.278 58.317 58.200 -0.269 0.000 0.953 94 S CB 0.278 63.196 63.200 -0.470 0.000 0.800 94 S HN 0.703 nan 8.310 nan 0.000 0.471 95 A N 2.336 125.096 122.820 -0.101 0.000 1.873 95 A HA -0.076 4.247 4.320 0.006 0.000 0.218 95 A C 1.983 179.536 177.584 -0.051 0.000 1.193 95 A CA 1.185 53.185 52.037 -0.061 0.000 0.629 95 A CB -0.676 18.300 19.000 -0.039 0.000 0.826 95 A HN 0.462 nan 8.150 nan 0.000 0.447 96 L N -0.994 120.201 121.223 -0.047 0.000 2.083 96 L HA -0.134 4.210 4.340 0.006 0.000 0.209 96 L C 2.610 179.457 176.870 -0.039 0.000 1.083 96 L CA 2.388 57.205 54.840 -0.038 0.000 0.752 96 L CB -0.822 41.218 42.059 -0.031 0.000 0.899 96 L HN 0.602 nan 8.230 nan 0.000 0.433 97 T N -1.956 112.570 114.554 -0.048 0.000 2.959 97 T HA 0.298 4.652 4.350 0.006 0.000 0.254 97 T C 0.682 175.356 174.700 -0.043 0.000 1.003 97 T CA 0.657 62.732 62.100 -0.042 0.000 0.950 97 T CB 0.140 68.984 68.868 -0.040 0.000 1.090 97 T HN 0.524 nan 8.240 nan 0.000 0.503 98 G N 1.643 110.407 108.800 -0.058 0.000 2.764 98 G HA2 -0.142 3.822 3.960 0.006 0.000 0.686 98 G HA3 -0.142 3.822 3.960 0.006 0.000 0.686 98 G C -0.512 174.358 174.900 -0.049 0.000 1.258 98 G CA -0.477 44.592 45.100 -0.051 0.000 0.846 98 G HN 0.592 nan 8.290 nan 0.000 0.596 99 I N 3.333 123.879 120.570 -0.040 0.000 2.683 99 I HA 0.122 4.296 4.170 0.006 0.000 0.286 99 I C -1.389 174.750 176.117 0.037 0.000 1.175 99 I CA -1.174 60.130 61.300 0.007 0.000 1.429 99 I CB 0.595 38.659 38.000 0.106 0.000 1.371 99 I HN 0.261 nan 8.210 nan 0.000 0.569 100 P HA -0.047 nan 4.420 nan 0.000 0.265 100 P C 0.559 177.878 177.300 0.031 0.000 1.193 100 P CA -0.244 62.869 63.100 0.021 0.000 0.765 100 P CB 0.644 32.350 31.700 0.010 0.000 0.823 101 L N 7.278 128.525 121.223 0.040 0.000 2.021 101 L HA -0.152 4.192 4.340 0.006 0.000 0.215 101 L C -0.910 175.973 176.870 0.023 0.000 1.074 101 L CA 2.654 57.536 54.840 0.069 0.000 0.760 101 L CB -1.917 40.186 42.059 0.074 0.000 0.889 101 L HN 0.420 nan 8.230 nan 0.000 0.433 102 P HA -0.178 nan 4.420 nan 0.000 0.216 102 P C 1.825 179.074 177.300 -0.086 0.000 1.150 102 P CA 1.142 64.201 63.100 -0.069 0.000 0.837 102 P CB -0.066 31.596 31.700 -0.064 0.000 0.786 103 L N -0.890 120.273 121.223 -0.099 0.000 2.072 103 L HA -0.042 4.302 4.340 0.006 0.000 0.205 103 L C 2.173 178.888 176.870 -0.258 0.000 1.079 103 L CA 1.510 56.202 54.840 -0.248 0.000 0.752 103 L CB -1.219 40.703 42.059 -0.228 0.000 0.906 103 L HN -0.125 nan 8.230 nan 0.000 0.436 104 I N -0.315 120.242 120.570 -0.022 0.000 2.163 104 I HA -0.368 3.806 4.170 0.006 0.000 0.243 104 I C 2.548 178.778 176.117 0.188 0.000 1.085 104 I CA 1.745 63.140 61.300 0.158 0.000 1.347 104 I CB -0.436 37.725 38.000 0.270 0.000 1.044 104 I HN 0.327 nan 8.210 nan 0.000 0.408 105 K N 0.552 121.033 120.400 0.134 0.000 2.057 105 K HA -0.217 4.106 4.320 0.006 0.000 0.207 105 K C 2.358 179.076 176.600 0.197 0.000 1.049 105 K CA 1.834 58.207 56.287 0.144 0.000 0.931 105 K CB -0.100 32.300 32.500 -0.166 0.000 0.714 105 K HN 0.148 nan 8.250 nan 0.000 0.440 106 S N -0.496 115.241 115.700 0.063 0.000 2.368 106 S HA -0.149 4.325 4.470 0.006 0.000 0.225 106 S C 1.889 176.632 174.600 0.239 0.000 1.030 106 S CA 0.911 59.166 58.200 0.091 0.000 0.999 106 S CB -0.369 62.812 63.200 -0.032 0.000 0.844 106 S HN 0.391 nan 8.310 nan 0.000 0.459 107 Y N 1.217 121.580 120.300 0.104 0.000 2.145 107 Y HA -0.004 4.550 4.550 0.006 0.000 0.286 107 Y C 2.319 178.259 175.900 0.066 0.000 1.145 107 Y CA 0.647 58.790 58.100 0.072 0.000 1.148 107 Y CB -1.293 37.213 38.460 0.077 0.000 0.981 107 Y HN 0.306 nan 8.280 nan 0.000 0.507 108 L N -0.897 120.488 121.223 0.270 0.000 2.046 108 L HA -0.214 4.130 4.340 0.006 0.000 0.208 108 L C 2.245 179.169 176.870 0.091 0.000 1.077 108 L CA 1.506 56.438 54.840 0.154 0.000 0.747 108 L CB -1.073 41.030 42.059 0.074 0.000 0.896 108 L HN 0.128 nan 8.230 nan 0.000 0.432 109 F N 0.154 120.030 119.950 -0.122 0.000 2.102 109 F HA -0.238 4.292 4.527 0.006 0.000 0.298 109 F C 2.481 178.128 175.800 -0.255 0.000 1.105 109 F CA 1.960 59.652 58.000 -0.513 0.000 1.239 109 F CB -0.372 38.330 39.000 -0.497 0.000 0.991 109 F HN 0.218 nan 8.300 nan 0.000 0.474 110 Q N 0.059 119.830 119.800 -0.048 0.000 2.084 110 Q HA -0.187 4.157 4.340 0.006 0.000 0.202 110 Q C 2.349 178.276 176.000 -0.122 0.000 0.978 110 Q CA 1.944 57.693 55.803 -0.090 0.000 0.844 110 Q CB -0.382 28.385 28.738 0.048 0.000 0.898 110 Q HN 0.458 nan 8.270 nan 0.000 0.426 111 L N 0.277 121.456 121.223 -0.073 0.000 2.083 111 L HA -0.195 4.149 4.340 0.006 0.000 0.209 111 L C 2.279 179.077 176.870 -0.120 0.000 1.083 111 L CA 0.824 55.620 54.840 -0.074 0.000 0.752 111 L CB -0.376 41.662 42.059 -0.035 0.000 0.899 111 L HN 0.243 nan 8.230 nan 0.000 0.433 112 L N -0.804 120.318 121.223 -0.169 0.000 2.093 112 L HA -0.221 4.122 4.340 0.006 0.000 0.208 112 L C 2.714 179.426 176.870 -0.263 0.000 1.085 112 L CA 1.200 55.925 54.840 -0.192 0.000 0.755 112 L CB -0.408 41.520 42.059 -0.219 0.000 0.904 112 L HN 0.324 nan 8.230 nan 0.000 0.435 113 Q N -0.423 119.162 119.800 -0.359 0.000 2.050 113 Q HA -0.163 4.181 4.340 0.006 0.000 0.202 113 Q C 2.327 178.103 176.000 -0.374 0.000 0.980 113 Q CA 1.525 57.134 55.803 -0.324 0.000 0.840 113 Q CB -0.463 28.110 28.738 -0.274 0.000 0.898 113 Q HN 0.609 nan 8.270 nan 0.000 0.424 114 G N 0.981 109.564 108.800 -0.362 0.000 2.446 114 G HA2 -0.244 3.720 3.960 0.006 0.000 0.217 114 G HA3 -0.244 3.720 3.960 0.006 0.000 0.217 114 G C 1.403 176.092 174.900 -0.351 0.000 1.168 114 G CA 0.648 45.467 45.100 -0.468 0.000 0.771 114 G HN 0.173 nan 8.290 nan 0.000 0.551 115 L N 0.600 121.674 121.223 -0.249 0.000 2.056 115 L HA -0.049 4.294 4.340 0.006 0.000 0.207 115 L C 3.456 180.051 176.870 -0.459 0.000 1.078 115 L CA 0.942 55.555 54.840 -0.378 0.000 0.749 115 L CB -0.479 41.386 42.059 -0.323 0.000 0.901 115 L HN 0.320 nan 8.230 nan 0.000 0.433 116 A N 0.035 122.709 122.820 -0.243 0.000 1.917 116 A HA -0.300 4.024 4.320 0.006 0.000 0.219 116 A C 2.165 179.714 177.584 -0.058 0.000 1.182 116 A CA 1.891 53.866 52.037 -0.103 0.000 0.633 116 A CB -0.875 18.078 19.000 -0.079 0.000 0.819 116 A HN 0.413 nan 8.150 nan 0.000 0.448 117 F N 0.451 120.238 119.950 -0.272 0.000 2.051 117 F HA -0.228 4.302 4.527 0.006 0.000 0.296 117 F C 2.560 178.317 175.800 -0.071 0.000 1.122 117 F CA 1.756 59.644 58.000 -0.188 0.000 1.201 117 F CB -0.815 37.928 39.000 -0.428 0.000 0.978 117 F HN 0.310 nan 8.300 nan 0.000 0.472 118 C N 0.360 119.538 119.300 -0.203 0.000 2.413 118 C HA -0.234 4.230 4.460 0.006 0.000 0.276 118 C C 2.693 177.705 174.990 0.037 0.000 1.236 118 C CA 1.673 60.556 59.018 -0.224 0.000 1.735 118 C CB -1.877 25.611 27.740 -0.419 0.000 2.031 118 C HN 0.568 nan 8.230 nan 0.000 0.474 119 H N 0.747 119.828 119.070 0.019 0.000 2.387 119 H HA -0.142 4.418 4.556 0.006 0.000 0.299 119 H C 2.453 177.760 175.328 -0.036 0.000 1.090 119 H CA 1.486 57.559 56.048 0.043 0.000 1.332 119 H CB -0.105 29.698 29.762 0.069 0.000 1.386 119 H HN 0.620 nan 8.280 nan 0.000 0.516 120 S N 0.294 116.000 115.700 0.010 0.000 2.474 120 S HA -0.156 4.318 4.470 0.006 0.000 0.235 120 S C 1.141 175.544 174.600 -0.327 0.000 0.997 120 S CA 1.099 59.211 58.200 -0.147 0.000 0.949 120 S CB -0.224 62.859 63.200 -0.194 0.000 0.766 120 S HN 0.515 nan 8.310 nan 0.000 0.517 121 H N 0.403 119.351 119.070 -0.203 0.000 2.542 121 H HA 0.487 5.047 4.556 0.006 0.000 0.283 121 H C 0.225 175.511 175.328 -0.071 0.000 1.059 121 H CA -0.328 55.608 56.048 -0.186 0.000 1.162 121 H CB 0.313 29.882 29.762 -0.322 0.000 1.539 121 H HN 0.022 nan 8.280 nan 0.000 0.543 122 R N -0.282 120.246 120.500 0.047 0.000 3.641 122 R HA -0.115 4.228 4.340 0.006 0.000 0.286 122 R C -1.221 175.149 176.300 0.117 0.000 1.153 122 R CA 0.216 56.355 56.100 0.065 0.000 0.775 122 R CB -2.687 27.628 30.300 0.024 0.000 1.215 122 R HN 0.161 nan 8.270 nan 0.000 0.474 123 V N 1.257 121.285 119.914 0.189 0.000 2.435 123 V HA 0.518 4.641 4.120 0.006 0.000 0.290 123 V C 0.488 176.846 176.094 0.441 0.000 1.030 123 V CA -0.812 61.644 62.300 0.260 0.000 0.881 123 V CB 1.930 33.901 31.823 0.248 0.000 0.983 123 V HN 0.048 nan 8.190 nan 0.000 0.445 124 L N 3.388 124.826 121.223 0.357 0.000 2.334 124 L HA 0.519 4.862 4.340 0.006 0.000 0.272 124 L C 1.152 178.101 176.870 0.132 0.000 1.020 124 L CA -0.194 54.855 54.840 0.348 0.000 0.812 124 L CB 1.089 43.283 42.059 0.225 0.000 1.264 124 L HN 0.656 nan 8.230 nan 0.000 0.439 125 H N 1.969 120.894 119.070 -0.241 0.000 2.306 125 H HA 0.103 4.662 4.556 0.006 0.000 0.307 125 H C 0.708 175.901 175.328 -0.224 0.000 1.061 125 H CA 1.781 57.384 56.048 -0.740 0.000 1.359 125 H CB 0.562 29.706 29.762 -1.029 0.000 1.407 125 H HN 0.593 nan 8.280 nan 0.000 0.517 126 R N -1.002 119.593 120.500 0.158 0.000 3.590 126 R HA -0.173 4.171 4.340 0.006 0.000 0.463 126 R C -0.414 175.981 176.300 0.158 0.000 0.657 126 R CA 1.361 57.555 56.100 0.158 0.000 1.512 126 R CB -1.477 28.923 30.300 0.167 0.000 2.154 126 R HN 0.356 nan 8.270 nan 0.000 0.409 127 D N 0.457 121.044 120.400 0.313 0.000 2.992 127 D HA 0.266 4.910 4.640 0.006 0.000 0.372 127 D C -0.542 175.758 176.300 -0.000 0.000 1.374 127 D CA -0.193 53.912 54.000 0.174 0.000 0.769 127 D CB 0.378 41.268 40.800 0.149 0.000 1.215 127 D HN 0.088 nan 8.370 nan 0.000 0.473 128 L N 1.773 122.848 121.223 -0.247 0.000 2.490 128 L HA 0.228 4.572 4.340 0.006 0.000 0.274 128 L C 0.490 177.150 176.870 -0.350 0.000 1.201 128 L CA 0.628 55.178 54.840 -0.483 0.000 0.869 128 L CB 0.452 42.290 42.059 -0.368 0.000 1.123 128 L HN 0.227 nan 8.230 nan 0.000 0.484 129 K N 2.057 122.195 120.400 -0.437 0.000 2.610 129 K HA 0.343 4.666 4.320 0.006 0.000 0.278 129 K C -2.829 173.513 176.600 -0.429 0.000 0.964 129 K CA -1.483 54.414 56.287 -0.649 0.000 0.859 129 K CB 1.340 33.603 32.500 -0.395 0.000 1.434 129 K HN -0.045 nan 8.250 nan 0.000 0.410 130 P HA -0.276 nan 4.420 nan 0.000 0.217 130 P C 1.287 178.504 177.300 -0.138 0.000 1.151 130 P CA 1.473 64.460 63.100 -0.189 0.000 0.849 130 P CB 0.178 31.835 31.700 -0.071 0.000 0.787 131 Q N 0.048 119.768 119.800 -0.133 0.000 2.234 131 Q HA -0.185 4.159 4.340 0.006 0.000 0.206 131 Q C 0.686 176.616 176.000 -0.117 0.000 0.980 131 Q CA 1.633 57.372 55.803 -0.106 0.000 0.869 131 Q CB -0.381 28.298 28.738 -0.098 0.000 0.912 131 Q HN 0.323 nan 8.270 nan 0.000 0.436 132 N N -0.837 117.781 118.700 -0.137 0.000 2.238 132 N HA 0.143 4.887 4.740 0.006 0.000 0.222 132 N C -0.854 174.578 175.510 -0.130 0.000 1.133 132 N CA -0.030 52.950 53.050 -0.116 0.000 0.854 132 N CB 0.277 38.729 38.487 -0.058 0.000 1.041 132 N HN 0.088 nan 8.380 nan 0.000 0.510 133 L N 1.133 122.263 121.223 -0.155 0.000 2.294 133 L HA 0.480 4.823 4.340 0.006 0.000 0.283 133 L C -0.613 176.145 176.870 -0.188 0.000 1.015 133 L CA -0.713 54.026 54.840 -0.169 0.000 0.831 133 L CB 1.205 43.153 42.059 -0.185 0.000 1.217 133 L HN 0.024 nan 8.230 nan 0.000 0.420 134 L N 5.236 126.344 121.223 -0.190 0.000 2.325 134 L HA 0.660 5.004 4.340 0.006 0.000 0.278 134 L C -0.107 176.618 176.870 -0.242 0.000 1.023 134 L CA -0.728 53.988 54.840 -0.207 0.000 0.811 134 L CB 1.863 43.801 42.059 -0.201 0.000 1.249 134 L HN 0.547 nan 8.230 nan 0.000 0.431 135 I N -0.214 120.206 120.570 -0.250 0.000 2.740 135 I HA 0.670 4.844 4.170 0.006 0.000 0.303 135 I C -0.928 175.086 176.117 -0.172 0.000 1.044 135 I CA -0.675 60.465 61.300 -0.265 0.000 1.064 135 I CB 2.182 39.947 38.000 -0.392 0.000 1.249 135 I HN 0.651 nan 8.210 nan 0.000 0.433 136 N N 0.715 119.341 118.700 -0.124 0.000 2.653 136 N HA 0.375 5.118 4.740 0.006 0.000 0.294 136 N C 0.536 176.004 175.510 -0.069 0.000 1.305 136 N CA -0.135 52.874 53.050 -0.069 0.000 0.827 136 N CB 0.656 39.125 38.487 -0.030 0.000 1.415 136 N HN 0.735 nan 8.380 nan 0.000 0.546 137 T N -3.395 111.124 114.554 -0.059 0.000 2.995 137 T HA -0.025 4.329 4.350 0.006 0.000 0.269 137 T C 0.592 175.274 174.700 -0.031 0.000 1.091 137 T CA 0.836 62.900 62.100 -0.060 0.000 1.128 137 T CB -0.310 68.517 68.868 -0.069 0.000 0.891 137 T HN 0.497 nan 8.240 nan 0.000 0.492 138 E N 1.361 121.549 120.200 -0.019 0.000 2.511 138 E HA 0.196 4.550 4.350 0.006 0.000 0.196 138 E C 1.711 178.316 176.600 0.008 0.000 1.066 138 E CA 0.564 56.961 56.400 -0.006 0.000 0.871 138 E CB -0.546 29.151 29.700 -0.005 0.000 0.863 138 E HN 0.762 nan 8.360 nan 0.000 0.520 139 G N 0.813 109.624 108.800 0.019 0.000 2.141 139 G HA2 -0.275 3.689 3.960 0.006 0.000 0.242 139 G HA3 -0.275 3.689 3.960 0.006 0.000 0.242 139 G C 0.466 175.450 174.900 0.140 0.000 0.982 139 G CA 0.203 45.344 45.100 0.068 0.000 0.662 139 G HN 0.558 nan 8.290 nan 0.000 0.527 140 A N -0.490 122.367 122.820 0.063 0.000 2.302 140 A HA 0.856 5.180 4.320 0.006 0.000 0.285 140 A C 0.032 177.592 177.584 -0.040 0.000 1.105 140 A CA 0.091 52.149 52.037 0.034 0.000 0.816 140 A CB 1.035 20.027 19.000 -0.013 0.000 1.067 140 A HN 1.435 nan 8.150 nan 0.000 0.489 141 I N 0.216 120.733 120.570 -0.088 0.000 2.619 141 I HA 0.533 4.707 4.170 0.006 0.000 0.292 141 I C -0.974 175.057 176.117 -0.143 0.000 1.100 141 I CA -0.554 60.594 61.300 -0.253 0.000 1.043 141 I CB 1.815 39.489 38.000 -0.544 0.000 1.239 141 I HN 0.694 nan 8.210 nan 0.000 0.420 142 K N 7.084 127.398 120.400 -0.144 0.000 2.426 142 K HA 0.535 4.859 4.320 0.006 0.000 0.251 142 K C -1.514 175.057 176.600 -0.048 0.000 0.941 142 K CA -0.809 55.435 56.287 -0.072 0.000 0.808 142 K CB 2.573 35.037 32.500 -0.060 0.000 1.265 142 K HN 0.480 nan 8.250 nan 0.000 0.432 143 L N 2.291 123.537 121.223 0.038 0.000 2.360 143 L HA 0.370 4.714 4.340 0.006 0.000 0.276 143 L C 0.104 177.074 176.870 0.166 0.000 1.121 143 L CA -0.202 54.727 54.840 0.149 0.000 0.845 143 L CB 0.998 43.313 42.059 0.428 0.000 1.143 143 L HN 0.693 nan 8.230 nan 0.000 0.452 144 A N 1.744 124.627 122.820 0.105 0.000 2.337 144 A HA 0.613 4.937 4.320 0.006 0.000 0.331 144 A C -0.052 177.587 177.584 0.092 0.000 1.137 144 A CA -0.459 51.577 52.037 -0.001 0.000 0.807 144 A CB 0.923 19.837 19.000 -0.142 0.000 1.250 144 A HN 0.813 nan 8.150 nan 0.000 0.468 145 D N -1.279 119.071 120.400 -0.083 0.000 2.945 145 D HA -0.161 4.482 4.640 0.006 0.000 0.225 145 D C -0.492 175.706 176.300 -0.170 0.000 1.158 145 D CA 1.185 55.153 54.000 -0.053 0.000 0.805 145 D CB -1.807 38.998 40.800 0.008 0.000 1.098 145 D HN 0.422 nan 8.370 nan 0.000 0.426 146 F N 0.815 120.684 119.950 -0.135 0.000 2.578 146 F HA 0.377 4.908 4.527 0.007 0.000 0.381 146 F C 1.890 177.613 175.800 -0.128 0.000 1.069 146 F CA 1.686 59.564 58.000 -0.203 0.000 1.231 146 F CB 0.631 39.658 39.000 0.045 0.000 1.086 146 F HN 0.205 nan 8.300 nan 0.000 0.564 147 G N 4.605 113.361 108.800 -0.074 0.000 2.184 147 G HA2 -0.319 3.645 3.960 0.006 0.000 0.264 147 G HA3 -0.319 3.645 3.960 0.006 0.000 0.264 147 G C 1.060 175.950 174.900 -0.016 0.000 0.975 147 G CA 0.474 45.608 45.100 0.058 0.000 0.642 147 G HN 0.656 nan 8.290 nan 0.000 0.536 148 L N -0.156 121.026 121.223 -0.068 0.000 2.291 148 L HA 0.132 4.476 4.340 0.006 0.000 0.214 148 L C 3.160 179.982 176.870 -0.080 0.000 1.120 148 L CA 1.319 56.101 54.840 -0.097 0.000 0.799 148 L CB -0.603 41.420 42.059 -0.061 0.000 0.925 148 L HN 0.438 nan 8.230 nan 0.000 0.446 149 A N 0.730 123.553 122.820 0.006 0.000 1.873 149 A HA -0.234 4.090 4.320 0.006 0.000 0.215 149 A C 2.417 180.034 177.584 0.055 0.000 1.186 149 A CA 1.637 53.727 52.037 0.089 0.000 0.616 149 A CB -0.472 18.579 19.000 0.085 0.000 0.823 149 A HN 0.344 nan 8.150 nan 0.000 0.442 150 R N -0.876 119.644 120.500 0.033 0.000 2.120 150 R HA 0.179 4.523 4.340 0.006 0.000 0.234 150 R C 0.472 176.772 176.300 -0.000 0.000 1.123 150 R CA 1.298 57.416 56.100 0.031 0.000 0.975 150 R CB -0.193 30.129 30.300 0.037 0.000 0.866 150 R HN 0.651 nan 8.270 nan 0.000 0.446 162 E N 1.114 121.287 120.200 -0.045 0.000 2.442 162 E HA 0.361 4.715 4.350 0.006 0.000 0.262 162 E C -0.352 176.207 176.600 -0.068 0.000 1.004 162 E CA 0.066 56.432 56.400 -0.057 0.000 0.928 162 E CB 0.575 30.234 29.700 -0.068 0.000 0.937 162 E HN 0.600 nan 8.360 nan 0.000 0.446 163 V N 5.017 124.889 119.914 -0.071 0.000 2.572 163 V HA 0.015 4.138 4.120 0.006 0.000 0.291 163 V C 0.203 176.234 176.094 -0.106 0.000 1.039 163 V CA -0.427 61.827 62.300 -0.076 0.000 1.055 163 V CB 1.182 32.965 31.823 -0.068 0.000 0.969 163 V HN 0.484 nan 8.190 nan 0.000 0.482 164 V N 4.674 124.529 119.914 -0.098 0.000 2.455 164 V HA 0.099 4.223 4.120 0.006 0.000 0.273 164 V C 0.882 176.903 176.094 -0.121 0.000 1.045 164 V CA 0.163 62.397 62.300 -0.110 0.000 0.976 164 V CB 1.386 33.155 31.823 -0.090 0.000 0.993 164 V HN 1.034 nan 8.190 nan 0.000 0.475 165 T N 5.687 120.136 114.554 -0.174 0.000 2.928 165 T HA 0.203 4.557 4.350 0.006 0.000 0.305 165 T C 0.850 175.489 174.700 -0.102 0.000 1.035 165 T CA 0.100 62.041 62.100 -0.265 0.000 1.145 165 T CB 0.110 68.706 68.868 -0.453 0.000 0.963 165 T HN 0.537 nan 8.240 nan 0.000 0.545 166 L N 3.805 124.998 121.223 -0.050 0.000 2.640 166 L HA 0.201 4.545 4.340 0.006 0.000 0.230 166 L C 1.528 178.506 176.870 0.180 0.000 1.123 166 L CA -0.379 54.505 54.840 0.074 0.000 0.900 166 L CB -0.033 42.069 42.059 0.072 0.000 1.146 166 L HN 0.678 nan 8.230 nan 0.000 0.484 167 W N 0.036 121.239 121.300 -0.163 0.000 2.364 167 W HA -0.178 4.486 4.660 0.006 0.000 0.281 167 W C 1.518 177.748 176.519 -0.481 0.000 1.219 167 W CA 0.678 57.775 57.345 -0.414 0.000 1.220 167 W CB -0.888 28.113 29.460 -0.765 0.000 1.127 167 W HN 0.228 nan 8.180 nan 0.000 0.556 168 Y N -1.118 119.407 120.300 0.374 0.000 2.584 168 Y HA 0.307 4.861 4.550 0.005 0.000 0.254 168 Y C 1.007 177.119 175.900 0.353 0.000 1.177 168 Y CA -0.856 57.453 58.100 0.349 0.000 1.216 168 Y CB -0.511 38.078 38.460 0.215 0.000 1.172 168 Y HN -0.359 nan 8.280 nan 0.000 0.529 169 R N 1.700 122.375 120.500 0.292 0.000 2.347 169 R HA 0.497 4.841 4.340 0.006 0.000 0.304 169 R C 0.310 176.543 176.300 -0.111 0.000 1.072 169 R CA -0.230 55.930 56.100 0.101 0.000 0.980 169 R CB 0.472 30.779 30.300 0.011 0.000 0.986 169 R HN 0.266 nan 8.270 nan 0.000 0.448 170 A N 6.243 128.871 122.820 -0.320 0.000 2.483 170 A HA 0.138 4.462 4.320 0.006 0.000 0.238 170 A C -1.424 175.769 177.584 -0.652 0.000 1.070 170 A CA -1.132 50.364 52.037 -0.902 0.000 0.770 170 A CB 0.097 18.825 19.000 -0.455 0.000 1.008 170 A HN 0.653 nan 8.150 nan 0.000 0.497 171 P HA -0.222 nan 4.420 nan 0.000 0.218 171 P C 1.058 178.413 177.300 0.092 0.000 1.149 171 P CA 1.632 64.599 63.100 -0.222 0.000 0.817 171 P CB 0.035 31.731 31.700 -0.006 0.000 0.785 172 E N 0.589 120.878 120.200 0.150 0.000 2.153 172 E HA -0.143 4.210 4.350 0.006 0.000 0.194 172 E C 2.150 178.819 176.600 0.114 0.000 0.988 172 E CA 0.973 57.558 56.400 0.308 0.000 0.811 172 E CB -1.166 28.749 29.700 0.358 0.000 0.746 172 E HN 0.304 nan 8.360 nan 0.000 0.466 173 I N 0.965 121.500 120.570 -0.060 0.000 2.233 173 I HA -0.227 3.947 4.170 0.006 0.000 0.243 173 I C 2.664 178.755 176.117 -0.043 0.000 1.093 173 I CA 0.808 62.032 61.300 -0.126 0.000 1.380 173 I CB -0.237 37.561 38.000 -0.338 0.000 1.067 173 I HN 0.025 nan 8.210 nan 0.000 0.413 174 L N 0.245 121.433 121.223 -0.058 0.000 2.131 174 L HA -0.187 4.156 4.340 0.006 0.000 0.210 174 L C 2.126 179.012 176.870 0.027 0.000 1.092 174 L CA 1.166 55.982 54.840 -0.039 0.000 0.759 174 L CB -0.344 41.662 42.059 -0.088 0.000 0.903 174 L HN 0.284 nan 8.230 nan 0.000 0.435 175 L N -0.663 120.609 121.223 0.082 0.000 2.591 175 L HA 0.248 4.592 4.340 0.006 0.000 0.228 175 L C 1.027 177.952 176.870 0.091 0.000 1.133 175 L CA 0.084 55.001 54.840 0.128 0.000 0.880 175 L CB -0.654 41.498 42.059 0.155 0.000 1.033 175 L HN 0.392 nan 8.230 nan 0.000 0.450 179 Y N 2.295 122.551 120.300 -0.073 0.000 2.724 179 Y HA 0.279 4.833 4.550 0.007 0.000 0.370 179 Y C -0.159 175.671 175.900 -0.116 0.000 0.978 179 Y CA -1.651 56.348 58.100 -0.169 0.000 1.443 179 Y CB -0.852 37.565 38.460 -0.073 0.000 1.386 179 Y HN 0.058 nan 8.280 nan 0.000 0.557 180 Y N -0.942 119.434 120.300 0.126 0.000 2.459 180 Y HA 0.435 4.989 4.550 0.006 0.000 0.349 180 Y C 0.828 176.785 175.900 0.095 0.000 1.266 180 Y CA -0.979 57.185 58.100 0.106 0.000 1.483 180 Y CB 0.223 38.728 38.460 0.075 0.000 1.362 180 Y HN 0.197 nan 8.280 nan 0.000 0.628 181 S N -1.104 114.768 115.700 0.286 0.000 2.776 181 S HA 0.299 4.773 4.470 0.006 0.000 0.306 181 S C 1.010 175.673 174.600 0.104 0.000 1.114 181 S CA -0.245 58.042 58.200 0.145 0.000 0.973 181 S CB 0.745 64.001 63.200 0.092 0.000 1.250 181 S HN 0.926 nan 8.310 nan 0.000 0.549 182 T N -1.715 112.801 114.554 -0.063 0.000 2.897 182 T HA -0.028 4.326 4.350 0.006 0.000 0.271 182 T C 1.891 176.512 174.700 -0.131 0.000 1.084 182 T CA 1.117 63.010 62.100 -0.345 0.000 1.123 182 T CB -1.060 67.307 68.868 -0.835 0.000 0.865 182 T HN 0.934 nan 8.240 nan 0.000 0.496 183 A N 1.846 124.675 122.820 0.016 0.000 2.076 183 A HA 0.050 4.374 4.320 0.006 0.000 0.220 183 A C 2.671 180.357 177.584 0.171 0.000 1.160 183 A CA 1.602 53.704 52.037 0.108 0.000 0.653 183 A CB -1.087 17.974 19.000 0.103 0.000 0.801 183 A HN 0.821 nan 8.150 nan 0.000 0.455 184 V N -2.122 117.881 119.914 0.149 0.000 2.515 184 V HA -0.191 3.933 4.120 0.006 0.000 0.250 184 V C 1.612 177.839 176.094 0.221 0.000 1.058 184 V CA 2.373 64.758 62.300 0.141 0.000 1.064 184 V CB -0.724 31.108 31.823 0.015 0.000 0.675 184 V HN 0.409 nan 8.190 nan 0.000 0.461 185 D N 0.522 121.065 120.400 0.238 0.000 2.183 185 D HA -0.010 4.634 4.640 0.006 0.000 0.203 185 D C 2.225 178.680 176.300 0.259 0.000 0.969 185 D CA 1.214 55.371 54.000 0.262 0.000 0.842 185 D CB -0.024 41.014 40.800 0.397 0.000 0.957 185 D HN 0.418 nan 8.370 nan 0.000 0.484 186 I N 0.562 121.303 120.570 0.284 0.000 2.226 186 I HA -0.215 3.959 4.170 0.006 0.000 0.245 186 I C 2.384 178.638 176.117 0.229 0.000 1.100 186 I CA 0.753 62.193 61.300 0.233 0.000 1.374 186 I CB -1.044 37.086 38.000 0.216 0.000 1.057 186 I HN 0.266 nan 8.210 nan 0.000 0.413 187 W N 2.182 123.545 121.300 0.105 0.000 2.333 187 W HA -0.241 4.423 4.660 0.006 0.000 0.316 187 W C 2.588 179.197 176.519 0.150 0.000 1.215 187 W CA 2.001 59.411 57.345 0.109 0.000 1.278 187 W CB -0.390 29.123 29.460 0.088 0.000 1.154 187 W HN 0.104 nan 8.180 nan 0.000 0.486 188 S N 1.301 117.251 115.700 0.415 0.000 2.359 188 S HA -0.251 4.223 4.470 0.006 0.000 0.224 188 S C 1.716 176.418 174.600 0.169 0.000 1.035 188 S CA 1.667 60.068 58.200 0.336 0.000 1.018 188 S CB -0.994 62.352 63.200 0.242 0.000 0.876 188 S HN 0.242 nan 8.310 nan 0.000 0.448 189 L N 2.061 123.352 121.223 0.112 0.000 2.131 189 L HA 0.043 4.387 4.340 0.006 0.000 0.210 189 L C 2.224 179.158 176.870 0.108 0.000 1.092 189 L CA 1.748 56.635 54.840 0.078 0.000 0.759 189 L CB -1.311 40.788 42.059 0.067 0.000 0.903 189 L HN 0.316 nan 8.230 nan 0.000 0.435 190 G N -1.491 107.342 108.800 0.056 0.000 2.418 190 G HA2 -0.258 3.706 3.960 0.006 0.000 0.217 190 G HA3 -0.258 3.706 3.960 0.006 0.000 0.217 190 G C 1.611 176.493 174.900 -0.029 0.000 1.158 190 G CA 0.939 46.056 45.100 0.027 0.000 0.771 190 G HN 0.512 nan 8.290 nan 0.000 0.545 191 C N 0.340 119.592 119.300 -0.080 0.000 2.429 191 C HA 0.048 4.511 4.460 0.006 0.000 0.277 191 C C 2.830 177.893 174.990 0.122 0.000 1.262 191 C CA 0.434 59.435 59.018 -0.028 0.000 1.733 191 C CB -0.943 26.900 27.740 0.171 0.000 2.010 191 C HN 0.469 nan 8.230 nan 0.000 0.483 192 I N -0.014 120.674 120.570 0.196 0.000 2.252 192 I HA -0.170 4.004 4.170 0.006 0.000 0.245 192 I C 2.440 178.678 176.117 0.203 0.000 1.102 192 I CA 1.297 62.701 61.300 0.173 0.000 1.385 192 I CB -0.545 37.477 38.000 0.038 0.000 1.064 192 I HN 0.243 nan 8.210 nan 0.000 0.414 193 F N 2.365 122.328 119.950 0.022 0.000 2.069 193 F HA -0.278 4.252 4.527 0.006 0.000 0.298 193 F C 2.478 178.268 175.800 -0.018 0.000 1.113 193 F CA 1.448 59.460 58.000 0.021 0.000 1.214 193 F CB -0.934 38.058 39.000 -0.013 0.000 0.978 193 F HN 0.040 nan 8.300 nan 0.000 0.474 194 A N -0.152 122.546 122.820 -0.203 0.000 1.908 194 A HA -0.263 4.061 4.320 0.006 0.000 0.218 194 A C 2.299 179.769 177.584 -0.190 0.000 1.181 194 A CA 1.852 53.682 52.037 -0.345 0.000 0.627 194 A CB -1.080 17.698 19.000 -0.370 0.000 0.818 194 A HN 0.597 nan 8.150 nan 0.000 0.445 195 E N -0.788 119.370 120.200 -0.071 0.000 2.106 195 E HA -0.143 4.210 4.350 0.006 0.000 0.192 195 E C 2.033 178.649 176.600 0.027 0.000 0.984 195 E CA 1.087 57.478 56.400 -0.016 0.000 0.806 195 E CB -0.174 29.582 29.700 0.093 0.000 0.750 195 E HN 0.666 nan 8.360 nan 0.000 0.458 196 M N -0.092 119.562 119.600 0.089 0.000 2.175 196 M HA -0.138 4.346 4.480 0.006 0.000 0.264 196 M C 2.245 178.588 176.300 0.072 0.000 1.063 196 M CA 0.902 56.279 55.300 0.128 0.000 1.119 196 M CB 0.090 32.836 32.600 0.242 0.000 1.377 196 M HN 0.087 nan 8.290 nan 0.000 0.415 197 V N 0.117 120.041 119.914 0.017 0.000 2.323 197 V HA -0.202 3.922 4.120 0.006 0.000 0.244 197 V C 2.518 178.576 176.094 -0.061 0.000 1.041 197 V CA 2.315 64.596 62.300 -0.032 0.000 1.025 197 V CB -1.000 30.732 31.823 -0.152 0.000 0.656 197 V HN 0.615 nan 8.190 nan 0.000 0.451 198 T N -3.038 111.458 114.554 -0.097 0.000 3.057 198 T HA 0.050 4.404 4.350 0.006 0.000 0.254 198 T C 1.047 175.700 174.700 -0.078 0.000 1.094 198 T CA 0.227 62.265 62.100 -0.103 0.000 1.088 198 T CB -0.086 68.691 68.868 -0.151 0.000 0.934 198 T HN 0.497 nan 8.240 nan 0.000 0.497 199 R N -0.187 120.281 120.500 -0.054 0.000 3.776 199 R HA -0.112 4.232 4.340 0.006 0.000 0.312 199 R C -0.015 176.257 176.300 -0.047 0.000 1.181 199 R CA 0.619 56.697 56.100 -0.037 0.000 0.836 199 R CB -2.017 28.260 30.300 -0.038 0.000 1.324 199 R HN 0.524 nan 8.270 nan 0.000 0.501 200 R N -0.098 120.358 120.500 -0.074 0.000 2.604 200 R HA 0.591 4.935 4.340 0.006 0.000 0.270 200 R C -0.946 175.266 176.300 -0.147 0.000 1.052 200 R CA 0.025 56.062 56.100 -0.105 0.000 0.902 200 R CB 1.643 31.860 30.300 -0.138 0.000 1.233 200 R HN 0.172 nan 8.270 nan 0.000 0.455 201 A N 2.961 125.670 122.820 -0.186 0.000 2.531 201 A HA 0.045 4.368 4.320 0.006 0.000 0.236 201 A C 0.807 178.149 177.584 -0.403 0.000 1.062 201 A CA -0.158 51.716 52.037 -0.272 0.000 0.760 201 A CB 0.307 18.963 19.000 -0.572 0.000 0.995 201 A HN 0.726 nan 8.150 nan 0.000 0.501 202 L N 1.561 122.512 121.223 -0.453 0.000 2.044 202 L HA 0.217 4.561 4.340 0.006 0.000 0.205 202 L C 0.070 176.435 176.870 -0.841 0.000 1.075 202 L CA 1.818 56.222 54.840 -0.727 0.000 0.747 202 L CB -0.261 41.240 42.059 -0.930 0.000 0.903 202 L HN 0.583 nan 8.230 nan 0.000 0.435 203 F N 1.167 120.907 119.950 -0.351 0.000 2.660 203 F HA 0.411 4.942 4.527 0.006 0.000 0.352 203 F C -2.166 173.272 175.800 -0.603 0.000 1.257 203 F CA -2.728 55.063 58.000 -0.348 0.000 1.200 203 F CB 0.357 39.263 39.000 -0.156 0.000 1.473 203 F HN 0.007 nan 8.300 nan 0.000 0.561 204 P HA 0.159 nan 4.420 nan 0.000 0.225 204 P C 0.617 177.534 177.300 -0.638 0.000 1.813 204 P CA 0.201 62.333 63.100 -1.613 0.000 1.013 204 P CB 0.362 31.167 31.700 -1.492 0.000 1.961 205 G N 2.014 110.681 108.800 -0.221 0.000 2.483 205 G HA2 0.180 4.144 3.960 0.006 0.000 0.248 205 G HA3 0.180 4.144 3.960 0.006 0.000 0.248 205 G C 0.405 175.424 174.900 0.198 0.000 1.248 205 G CA -0.374 44.736 45.100 0.016 0.000 0.838 205 G HN 0.315 nan 8.290 nan 0.000 0.566 206 D N -1.621 118.837 120.400 0.097 0.000 2.479 206 D HA 0.172 4.816 4.640 0.006 0.000 0.218 206 D C 0.593 176.914 176.300 0.036 0.000 1.177 206 D CA 0.170 54.235 54.000 0.109 0.000 0.830 206 D CB 0.164 41.020 40.800 0.093 0.000 1.014 206 D HN 0.500 nan 8.370 nan 0.000 0.503 207 S N -1.681 114.020 115.700 0.001 0.000 2.611 207 S HA 0.269 4.743 4.470 0.006 0.000 0.268 207 S C 0.409 174.963 174.600 -0.076 0.000 1.156 207 S CA -0.799 57.377 58.200 -0.040 0.000 0.817 207 S CB 1.471 64.636 63.200 -0.059 0.000 1.122 207 S HN -0.140 nan 8.310 nan 0.000 0.466 208 E N -0.154 119.990 120.200 -0.094 0.000 2.072 208 E HA -0.085 4.269 4.350 0.006 0.000 0.191 208 E C 1.517 177.982 176.600 -0.225 0.000 0.985 208 E CA 1.235 57.561 56.400 -0.124 0.000 0.801 208 E CB -0.214 29.430 29.700 -0.093 0.000 0.750 208 E HN 0.551 nan 8.360 nan 0.000 0.452 209 I N 1.646 122.047 120.570 -0.282 0.000 2.353 209 I HA -0.198 3.975 4.170 0.006 0.000 0.248 209 I C 1.867 177.618 176.117 -0.610 0.000 1.119 209 I CA 1.348 62.323 61.300 -0.542 0.000 1.417 209 I CB -0.097 37.572 38.000 -0.552 0.000 1.078 209 I HN -0.036 nan 8.210 nan 0.000 0.421 210 D N -0.697 119.509 120.400 -0.324 0.000 2.117 210 D HA -0.258 4.385 4.640 0.006 0.000 0.198 210 D C 2.146 178.333 176.300 -0.189 0.000 0.982 210 D CA 1.128 55.010 54.000 -0.198 0.000 0.828 210 D CB -0.006 40.736 40.800 -0.096 0.000 0.967 210 D HN 0.300 nan 8.370 nan 0.000 0.464 211 Q N 0.051 119.743 119.800 -0.180 0.000 2.020 211 Q HA -0.086 4.258 4.340 0.006 0.000 0.202 211 Q C 2.221 178.043 176.000 -0.297 0.000 0.982 211 Q CA 1.398 57.104 55.803 -0.161 0.000 0.838 211 Q CB -0.495 28.187 28.738 -0.092 0.000 0.899 211 Q HN 0.398 nan 8.270 nan 0.000 0.423 212 L N -0.650 120.327 121.223 -0.410 0.000 2.012 212 L HA -0.187 4.157 4.340 0.006 0.000 0.210 212 L C 2.182 178.560 176.870 -0.821 0.000 1.073 212 L CA 1.114 55.547 54.840 -0.679 0.000 0.748 212 L CB -0.502 41.092 42.059 -0.775 0.000 0.891 212 L HN 0.289 nan 8.230 nan 0.000 0.431 213 F N 0.136 119.653 119.950 -0.722 0.000 2.293 213 F HA -0.140 4.391 4.527 0.007 0.000 0.300 213 F C 2.671 178.145 175.800 -0.543 0.000 1.086 213 F CA 0.998 58.662 58.000 -0.560 0.000 1.375 213 F CB -0.857 37.995 39.000 -0.247 0.000 1.045 213 F HN 0.024 nan 8.300 nan 0.000 0.516 214 R N -0.003 120.355 120.500 -0.236 0.000 2.073 214 R HA -0.087 4.257 4.340 0.006 0.000 0.229 214 R C 2.286 178.432 176.300 -0.256 0.000 1.120 214 R CA 1.185 57.164 56.100 -0.202 0.000 0.967 214 R CB -0.368 29.878 30.300 -0.091 0.000 0.862 214 R HN 0.235 nan 8.270 nan 0.000 0.436 215 I N 0.088 120.353 120.570 -0.509 0.000 2.179 215 I HA -0.285 3.889 4.170 0.006 0.000 0.242 215 I C 1.782 177.920 176.117 0.036 0.000 1.088 215 I CA 1.157 62.059 61.300 -0.664 0.000 1.357 215 I CB -0.307 37.411 38.000 -0.470 0.000 1.051 215 I HN 0.060 nan 8.210 nan 0.000 0.409 216 F N 1.344 121.276 119.950 -0.030 0.000 2.126 216 F HA -0.162 4.369 4.527 0.007 0.000 0.299 216 F C 2.677 178.475 175.800 -0.003 0.000 1.096 216 F CA 1.260 59.335 58.000 0.125 0.000 1.255 216 F CB -1.248 37.892 39.000 0.234 0.000 0.997 216 F HN 0.029 nan 8.300 nan 0.000 0.479 217 R N -0.837 119.549 120.500 -0.191 0.000 2.152 217 R HA -0.098 4.246 4.340 0.006 0.000 0.232 217 R C 1.972 178.203 176.300 -0.116 0.000 1.117 217 R CA 1.710 57.539 56.100 -0.451 0.000 0.981 217 R CB -0.457 29.409 30.300 -0.723 0.000 0.870 217 R HN 0.231 nan 8.270 nan 0.000 0.451 218 T N 0.311 114.871 114.554 0.011 0.000 3.004 218 T HA 0.130 4.484 4.350 0.006 0.000 0.243 218 T C 1.540 176.293 174.700 0.088 0.000 1.020 218 T CA 0.519 62.651 62.100 0.054 0.000 1.145 218 T CB 0.235 69.221 68.868 0.198 0.000 0.876 218 T HN 0.076 nan 8.240 nan 0.000 0.449 219 L N 0.692 122.022 121.223 0.180 0.000 2.607 219 L HA 0.399 4.743 4.340 0.006 0.000 0.228 219 L C 1.103 178.191 176.870 0.364 0.000 1.123 219 L CA -0.261 54.712 54.840 0.221 0.000 0.890 219 L CB -0.409 41.712 42.059 0.103 0.000 1.103 219 L HN 0.409 nan 8.230 nan 0.000 0.468 220 G N 0.212 109.218 108.800 0.344 0.000 2.721 220 G HA2 -0.194 3.770 3.960 0.006 0.000 0.686 220 G HA3 -0.194 3.770 3.960 0.006 0.000 0.686 220 G C -0.243 174.818 174.900 0.268 0.000 1.236 220 G CA -0.833 44.455 45.100 0.313 0.000 0.786 220 G HN -0.053 nan 8.290 nan 0.000 0.616 221 T N 4.896 119.506 114.554 0.094 0.000 2.817 221 T HA 0.435 4.789 4.350 0.006 0.000 0.295 221 T C -1.266 173.218 174.700 -0.359 0.000 0.958 221 T CA 0.303 62.181 62.100 -0.371 0.000 1.157 221 T CB 0.925 69.635 68.868 -0.263 0.000 0.898 221 T HN 0.639 nan 8.240 nan 0.000 0.536 222 P HA 0.274 nan 4.420 nan 0.000 0.271 222 P C -0.841 176.324 177.300 -0.226 0.000 1.218 222 P CA -0.325 62.480 63.100 -0.491 0.000 0.780 222 P CB 0.785 32.028 31.700 -0.761 0.000 0.901 223 D N -0.177 120.153 120.400 -0.116 0.000 2.732 223 D HA 0.157 4.801 4.640 0.006 0.000 0.292 223 D C 0.738 176.989 176.300 -0.082 0.000 1.135 223 D CA -0.591 53.347 54.000 -0.104 0.000 1.071 223 D CB 0.164 40.933 40.800 -0.052 0.000 1.457 223 D HN 0.120 nan 8.370 nan 0.000 0.547 224 E N -0.451 119.691 120.200 -0.097 0.000 2.338 224 E HA -0.037 4.316 4.350 0.006 0.000 0.197 224 E C 1.944 178.546 176.600 0.003 0.000 1.007 224 E CA 0.482 56.841 56.400 -0.069 0.000 0.849 224 E CB -0.055 29.593 29.700 -0.086 0.000 0.774 224 E HN 0.330 nan 8.360 nan 0.000 0.506 225 V N 1.279 121.201 119.914 0.014 0.000 2.244 225 V HA -0.212 3.912 4.120 0.006 0.000 0.244 225 V C 2.623 178.761 176.094 0.073 0.000 1.042 225 V CA 1.927 64.250 62.300 0.037 0.000 1.006 225 V CB -0.702 31.142 31.823 0.034 0.000 0.641 225 V HN 0.243 nan 8.190 nan 0.000 0.446 226 V N -4.519 115.458 119.914 0.105 0.000 2.951 226 V HA 0.028 4.152 4.120 0.006 0.000 0.255 226 V C 0.760 176.997 176.094 0.238 0.000 1.088 226 V CA 0.587 62.981 62.300 0.157 0.000 1.109 226 V CB -0.097 31.854 31.823 0.213 0.000 0.724 226 V HN 0.604 nan 8.190 nan 0.000 0.471 227 W N 2.168 123.464 121.300 -0.008 0.000 2.451 227 W HA 0.605 5.269 4.660 0.006 0.000 0.285 227 W C -3.400 173.092 176.519 -0.044 0.000 1.024 227 W CA -3.358 53.983 57.345 -0.007 0.000 1.421 227 W CB 0.948 30.395 29.460 -0.022 0.000 1.319 227 W HN 0.081 nan 8.180 nan 0.000 0.366 228 P HA 0.247 nan 4.420 nan 0.000 0.263 228 P C 0.843 178.156 177.300 0.021 0.000 1.195 228 P CA 2.324 65.475 63.100 0.086 0.000 0.762 228 P CB 0.867 32.623 31.700 0.094 0.000 0.799 229 G N 1.993 110.718 108.800 -0.125 0.000 2.213 229 G HA2 -0.305 3.659 3.960 0.006 0.000 0.236 229 G HA3 -0.305 3.659 3.960 0.006 0.000 0.236 229 G C 1.042 175.691 174.900 -0.419 0.000 0.991 229 G CA 0.151 45.139 45.100 -0.187 0.000 0.629 229 G HN 0.489 nan 8.290 nan 0.000 0.517 230 V N 1.979 121.479 119.914 -0.691 0.000 2.332 230 V HA -0.142 3.981 4.120 0.006 0.000 0.248 230 V C 3.089 178.654 176.094 -0.882 0.000 1.055 230 V CA 3.997 65.672 62.300 -1.042 0.000 1.038 230 V CB -0.615 30.479 31.823 -1.214 0.000 0.651 230 V HN 1.118 nan 8.190 nan 0.000 0.450 231 T N -3.175 110.847 114.554 -0.887 0.000 3.051 231 T HA -0.076 4.277 4.350 0.006 0.000 0.269 231 T C 1.579 175.961 174.700 -0.530 0.000 1.127 231 T CA 1.455 62.863 62.100 -1.152 0.000 1.107 231 T CB -0.298 68.129 68.868 -0.736 0.000 0.898 231 T HN 0.468 nan 8.240 nan 0.000 0.517 232 S N 0.704 116.191 115.700 -0.356 0.000 2.556 232 S HA 0.376 4.850 4.470 0.006 0.000 0.216 232 S C 0.684 175.214 174.600 -0.116 0.000 0.970 232 S CA -0.320 57.776 58.200 -0.174 0.000 0.912 232 S CB -0.194 62.925 63.200 -0.135 0.000 0.790 232 S HN 0.440 nan 8.310 nan 0.000 0.504 233 M N 2.102 121.613 119.600 -0.147 0.000 2.245 233 M HA 0.155 4.639 4.480 0.006 0.000 0.344 233 M C -1.601 174.711 176.300 0.020 0.000 1.170 233 M CA -1.825 53.437 55.300 -0.062 0.000 1.135 233 M CB -0.366 32.176 32.600 -0.096 0.000 1.574 233 M HN -0.134 nan 8.290 nan 0.000 0.452 234 P HA -0.194 nan 4.420 nan 0.000 0.217 234 P C 0.343 177.666 177.300 0.038 0.000 1.158 234 P CA 1.609 64.722 63.100 0.022 0.000 0.887 234 P CB 0.154 31.862 31.700 0.013 0.000 0.792 235 D N -3.294 117.149 120.400 0.071 0.000 2.340 235 D HA 0.020 4.664 4.640 0.006 0.000 0.217 235 D C 0.254 176.630 176.300 0.126 0.000 1.081 235 D CA -0.186 53.864 54.000 0.083 0.000 0.842 235 D CB -0.410 40.444 40.800 0.091 0.000 0.934 235 D HN 0.239 nan 8.370 nan 0.000 0.511 236 Y N 2.407 122.709 120.300 0.004 0.000 2.425 236 Y HA 0.122 4.675 4.550 0.006 0.000 0.331 236 Y C -0.004 175.660 175.900 -0.393 0.000 1.157 236 Y CA -0.047 58.014 58.100 -0.064 0.000 1.372 236 Y CB 0.516 38.934 38.460 -0.070 0.000 1.253 236 Y HN -0.355 nan 8.280 nan 0.000 0.536 237 K N 7.403 126.663 120.400 -1.900 0.000 2.397 237 K HA 0.259 4.583 4.320 0.006 0.000 0.253 237 K C -2.494 173.229 176.600 -1.462 0.000 0.932 237 K CA -1.843 53.641 56.287 -1.339 0.000 0.795 237 K CB 1.843 33.742 32.500 -1.002 0.000 1.159 237 K HN 0.372 nan 8.250 nan 0.000 0.424 238 P HA -0.158 nan 4.420 nan 0.000 0.221 238 P C 0.962 178.107 177.300 -0.258 0.000 1.145 238 P CA 1.167 64.111 63.100 -0.261 0.000 0.795 238 P CB 0.237 31.887 31.700 -0.084 0.000 0.775 239 S N -2.600 112.914 115.700 -0.311 0.000 2.603 239 S HA 0.034 4.508 4.470 0.006 0.000 0.220 239 S C 0.554 175.122 174.600 -0.053 0.000 0.967 239 S CA -0.279 57.825 58.200 -0.159 0.000 0.920 239 S CB -1.088 62.044 63.200 -0.114 0.000 0.773 239 S HN -0.152 nan 8.310 nan 0.000 0.529 240 F N 3.559 123.426 119.950 -0.139 0.000 2.607 240 F HA 0.352 4.883 4.527 0.006 0.000 0.374 240 F C -2.028 173.605 175.800 -0.279 0.000 1.104 240 F CA -2.594 55.361 58.000 -0.074 0.000 1.296 240 F CB -0.567 38.428 39.000 -0.008 0.000 1.085 240 F HN 0.057 nan 8.300 nan 0.000 0.584 241 P HA 0.035 nan 4.420 nan 0.000 0.269 241 P C -0.787 176.055 177.300 -0.763 0.000 1.215 241 P CA -0.144 62.486 63.100 -0.783 0.000 0.780 241 P CB 0.498 31.264 31.700 -1.556 0.000 0.898 242 K N 2.550 122.580 120.400 -0.616 0.000 2.347 242 K HA 0.269 4.592 4.320 0.006 0.000 0.262 242 K C -0.552 175.848 176.600 -0.333 0.000 1.052 242 K CA -0.033 56.044 56.287 -0.350 0.000 0.946 242 K CB 0.671 33.059 32.500 -0.187 0.000 1.220 242 K HN 0.530 nan 8.250 nan 0.000 0.450 243 W N 0.877 122.150 121.300 -0.044 0.000 2.516 243 W HA 0.478 5.142 4.660 0.007 0.000 0.343 243 W C 0.387 176.914 176.519 0.013 0.000 1.094 243 W CA -0.990 56.349 57.345 -0.010 0.000 1.250 243 W CB 1.547 31.014 29.460 0.012 0.000 1.308 243 W HN 0.439 nan 8.180 nan 0.000 0.588 244 A N 2.622 125.600 122.820 0.265 0.000 2.286 244 A HA 0.519 4.843 4.320 0.006 0.000 0.286 244 A C 0.095 177.785 177.584 0.178 0.000 1.097 244 A CA -0.625 51.515 52.037 0.172 0.000 0.821 244 A CB 0.557 19.630 19.000 0.121 0.000 1.076 244 A HN 0.677 nan 8.150 nan 0.000 0.490 245 R N 0.841 121.435 120.500 0.157 0.000 2.490 245 R HA 0.256 4.600 4.340 0.006 0.000 0.280 245 R C -0.359 176.004 176.300 0.104 0.000 1.077 245 R CA -0.074 56.119 56.100 0.155 0.000 1.065 245 R CB 0.400 30.810 30.300 0.184 0.000 1.003 245 R HN 0.842 nan 8.270 nan 0.000 0.470 246 Q N 1.663 121.501 119.800 0.063 0.000 2.214 246 Q HA 0.151 4.495 4.340 0.006 0.000 0.251 246 Q C -0.970 175.041 176.000 0.020 0.000 0.936 246 Q CA -0.820 54.990 55.803 0.012 0.000 0.894 246 Q CB 1.451 30.155 28.738 -0.056 0.000 1.252 246 Q HN 0.573 nan 8.270 nan 0.000 0.448 247 D N 0.861 121.275 120.400 0.024 0.000 2.345 247 D HA 0.024 4.668 4.640 0.006 0.000 0.247 247 D C 0.315 176.636 176.300 0.035 0.000 1.108 247 D CA 0.091 54.139 54.000 0.079 0.000 0.894 247 D CB 0.540 41.375 40.800 0.058 0.000 1.203 247 D HN 0.415 nan 8.370 nan 0.000 0.430 248 F N 0.897 120.815 119.950 -0.053 0.000 2.333 248 F HA -0.176 4.355 4.527 0.007 0.000 0.300 248 F C 2.583 178.323 175.800 -0.100 0.000 1.083 248 F CA 0.850 58.793 58.000 -0.095 0.000 1.395 248 F CB -0.417 38.513 39.000 -0.117 0.000 1.056 248 F HN 0.309 nan 8.300 nan 0.000 0.529 249 S N -0.392 115.355 115.700 0.078 0.000 2.419 249 S HA -0.240 4.233 4.470 0.006 0.000 0.233 249 S C 2.015 176.594 174.600 -0.035 0.000 1.016 249 S CA 1.253 59.463 58.200 0.016 0.000 0.974 249 S CB -0.483 62.728 63.200 0.018 0.000 0.786 249 S HN 0.511 nan 8.310 nan 0.000 0.492 250 K N 0.685 121.050 120.400 -0.057 0.000 2.262 250 K HA 0.140 4.463 4.320 0.006 0.000 0.200 250 K C 1.706 178.219 176.600 -0.145 0.000 1.049 250 K CA 0.729 56.964 56.287 -0.087 0.000 0.979 250 K CB 0.029 32.483 32.500 -0.075 0.000 0.773 250 K HN 0.338 nan 8.250 nan 0.000 0.474 251 V N 1.000 120.786 119.914 -0.212 0.000 2.346 251 V HA -0.109 4.015 4.120 0.006 0.000 0.244 251 V C 1.571 177.498 176.094 -0.277 0.000 1.037 251 V CA 1.388 63.499 62.300 -0.314 0.000 1.029 251 V CB 0.522 32.008 31.823 -0.563 0.000 0.663 251 V HN 0.326 nan 8.190 nan 0.000 0.454 252 V N -2.090 117.692 119.914 -0.220 0.000 2.778 252 V HA 0.433 4.557 4.120 0.006 0.000 0.356 252 V C -2.439 173.569 176.094 -0.143 0.000 1.283 252 V CA -1.829 60.346 62.300 -0.207 0.000 1.247 252 V CB -0.051 31.615 31.823 -0.262 0.000 1.408 252 V HN 0.338 nan 8.190 nan 0.000 0.620 253 P HA 0.296 nan 4.420 nan 0.000 0.268 253 P C -2.475 174.780 177.300 -0.074 0.000 1.205 253 P CA -0.640 62.414 63.100 -0.076 0.000 0.771 253 P CB 0.816 32.477 31.700 -0.066 0.000 0.858 254 P HA 0.236 nan 4.420 nan 0.000 0.235 254 P C -0.302 176.985 177.300 -0.023 0.000 1.870 254 P CA -0.741 62.339 63.100 -0.034 0.000 1.086 254 P CB 0.123 31.809 31.700 -0.022 0.000 1.797 255 L N 2.382 123.577 121.223 -0.046 0.000 2.514 255 L HA 0.089 4.433 4.340 0.006 0.000 0.280 255 L C 0.495 177.362 176.870 -0.004 0.000 1.223 255 L CA 0.414 55.234 54.840 -0.034 0.000 0.864 255 L CB -0.098 41.878 42.059 -0.138 0.000 1.118 255 L HN 0.159 nan 8.230 nan 0.000 0.494 256 D N 1.715 122.147 120.400 0.053 0.000 2.371 256 D HA 0.024 4.667 4.640 0.006 0.000 0.242 256 D C 0.809 177.129 176.300 0.033 0.000 1.218 256 D CA -0.108 53.928 54.000 0.059 0.000 0.945 256 D CB 0.408 41.272 40.800 0.106 0.000 1.137 256 D HN 0.632 nan 8.370 nan 0.000 0.464 257 E N -0.337 119.883 120.200 0.034 0.000 2.153 257 E HA -0.220 4.134 4.350 0.006 0.000 0.194 257 E C 1.044 177.661 176.600 0.029 0.000 0.988 257 E CA 1.533 57.943 56.400 0.016 0.000 0.811 257 E CB -0.253 29.459 29.700 0.020 0.000 0.746 257 E HN 0.479 nan 8.360 nan 0.000 0.466 258 D N -0.704 119.758 120.400 0.103 0.000 2.097 258 D HA -0.089 4.554 4.640 0.006 0.000 0.197 258 D C 1.844 178.134 176.300 -0.016 0.000 0.984 258 D CA 1.521 55.644 54.000 0.206 0.000 0.826 258 D CB -0.678 40.331 40.800 0.348 0.000 0.973 258 D HN 0.383 nan 8.370 nan 0.000 0.460 259 G N 0.654 109.336 108.800 -0.197 0.000 2.418 259 G HA2 -0.260 3.704 3.960 0.006 0.000 0.217 259 G HA3 -0.260 3.704 3.960 0.006 0.000 0.217 259 G C 1.761 176.399 174.900 -0.436 0.000 1.158 259 G CA 0.326 44.955 45.100 -0.784 0.000 0.771 259 G HN 0.211 nan 8.290 nan 0.000 0.545 260 R N 0.198 120.544 120.500 -0.256 0.000 2.092 260 R HA -0.029 4.314 4.340 0.006 0.000 0.231 260 R C 2.932 179.026 176.300 -0.342 0.000 1.119 260 R CA 1.291 57.249 56.100 -0.236 0.000 0.970 260 R CB -0.393 29.842 30.300 -0.109 0.000 0.864 260 R HN 0.423 nan 8.270 nan 0.000 0.440 261 S N 0.999 116.562 115.700 -0.228 0.000 2.356 261 S HA -0.143 4.330 4.470 0.006 0.000 0.223 261 S C 1.919 176.362 174.600 -0.263 0.000 1.032 261 S CA 1.127 59.224 58.200 -0.171 0.000 1.005 261 S CB -0.169 63.068 63.200 0.060 0.000 0.867 261 S HN 0.233 nan 8.310 nan 0.000 0.449 262 L N 1.372 122.318 121.223 -0.461 0.000 2.017 262 L HA 0.081 4.425 4.340 0.006 0.000 0.208 262 L C 2.229 178.893 176.870 -0.343 0.000 1.073 262 L CA 1.849 56.311 54.840 -0.630 0.000 0.745 262 L CB -1.095 40.379 42.059 -0.976 0.000 0.894 262 L HN 0.462 nan 8.230 nan 0.000 0.432 263 L N -0.940 120.120 121.223 -0.273 0.000 2.042 263 L HA -0.218 4.126 4.340 0.006 0.000 0.210 263 L C 2.703 179.370 176.870 -0.338 0.000 1.076 263 L CA 2.184 56.915 54.840 -0.182 0.000 0.749 263 L CB -1.087 40.851 42.059 -0.202 0.000 0.893 263 L HN 0.467 nan 8.230 nan 0.000 0.432 264 S N -1.116 114.172 115.700 -0.687 0.000 2.359 264 S HA -0.271 4.203 4.470 0.006 0.000 0.224 264 S C 1.928 176.106 174.600 -0.703 0.000 1.035 264 S CA 1.738 59.412 58.200 -0.877 0.000 1.018 264 S CB -0.262 62.347 63.200 -0.984 0.000 0.876 264 S HN 0.691 nan 8.310 nan 0.000 0.448 265 Q N -0.326 119.109 119.800 -0.608 0.000 2.226 265 Q HA -0.001 4.343 4.340 0.006 0.000 0.204 265 Q C 2.092 177.891 176.000 -0.336 0.000 0.975 265 Q CA 1.189 56.620 55.803 -0.621 0.000 0.866 265 Q CB -0.194 28.418 28.738 -0.210 0.000 0.915 265 Q HN 0.611 nan 8.270 nan 0.000 0.440 266 M N -0.254 119.213 119.600 -0.221 0.000 2.506 266 M HA -0.001 4.483 4.480 0.006 0.000 0.260 266 M C 1.148 177.395 176.300 -0.089 0.000 1.104 266 M CA 0.843 56.095 55.300 -0.080 0.000 1.112 266 M CB 0.416 32.990 32.600 -0.044 0.000 1.401 266 M HN 0.120 nan 8.290 nan 0.000 0.473 267 L N -0.785 120.317 121.223 -0.201 0.000 2.872 267 L HA 0.189 4.533 4.340 0.006 0.000 0.245 267 L C -0.022 176.874 176.870 0.044 0.000 1.211 267 L CA -0.478 54.214 54.840 -0.246 0.000 1.013 267 L CB -0.415 41.429 42.059 -0.358 0.000 1.326 267 L HN 0.138 nan 8.230 nan 0.000 0.525 268 H N -0.679 118.433 119.070 0.070 0.000 2.928 268 H HA -0.039 4.521 4.556 0.006 0.000 0.338 268 H C 0.587 175.953 175.328 0.064 0.000 1.047 268 H CA 0.478 56.558 56.048 0.054 0.000 1.435 268 H CB 0.743 30.523 29.762 0.030 0.000 1.428 268 H HN 0.025 nan 8.280 nan 0.000 0.590 269 Y N 0.587 120.970 120.300 0.138 0.000 2.114 269 Y HA -0.177 4.377 4.550 0.006 0.000 0.284 269 Y C 1.375 176.675 175.900 -1.000 0.000 1.143 269 Y CA 1.482 59.430 58.100 -0.253 0.000 1.135 269 Y CB -0.011 38.431 38.460 -0.030 0.000 0.980 269 Y HN 0.570 nan 8.280 nan 0.000 0.499 270 D N 0.848 120.871 120.400 -0.628 0.000 2.346 270 D HA 0.022 4.665 4.640 0.006 0.000 0.260 270 D C -1.948 174.137 176.300 -0.358 0.000 1.252 270 D CA -1.880 51.629 54.000 -0.819 0.000 0.895 270 D CB 1.154 41.778 40.800 -0.294 0.000 1.097 270 D HN 0.049 nan 8.370 nan 0.000 0.489 271 P HA -0.109 nan 4.420 nan 0.000 0.221 271 P C 0.819 178.127 177.300 0.014 0.000 1.145 271 P CA 0.834 63.897 63.100 -0.063 0.000 0.795 271 P CB 0.272 31.987 31.700 0.024 0.000 0.775 272 N N -0.588 118.118 118.700 0.011 0.000 2.409 272 N HA -0.062 4.682 4.740 0.006 0.000 0.179 272 N C 1.193 176.725 175.510 0.036 0.000 1.032 272 N CA 0.847 53.922 53.050 0.042 0.000 0.898 272 N CB 0.014 38.536 38.487 0.058 0.000 0.971 272 N HN 0.165 nan 8.380 nan 0.000 0.441 273 K N 0.834 121.242 120.400 0.013 0.000 2.354 273 K HA 0.115 4.439 4.320 0.006 0.000 0.194 273 K C 0.723 177.409 176.600 0.143 0.000 1.045 273 K CA -0.143 56.155 56.287 0.019 0.000 1.026 273 K CB 0.227 32.659 32.500 -0.113 0.000 0.866 273 K HN 0.091 nan 8.250 nan 0.000 0.530 274 R N 1.536 122.129 120.500 0.154 0.000 2.585 274 R HA 0.078 4.422 4.340 0.006 0.000 0.275 274 R C 0.186 176.586 176.300 0.167 0.000 1.018 274 R CA -0.038 56.187 56.100 0.207 0.000 1.072 274 R CB 0.143 30.545 30.300 0.169 0.000 0.953 274 R HN 0.083 nan 8.270 nan 0.000 0.419 275 I N 3.267 123.927 120.570 0.151 0.000 2.752 275 I HA -0.084 4.089 4.170 0.006 0.000 0.287 275 I C 0.355 176.550 176.117 0.131 0.000 1.188 275 I CA 0.487 61.865 61.300 0.131 0.000 1.427 275 I CB 0.728 38.792 38.000 0.106 0.000 1.365 275 I HN 0.818 nan 8.210 nan 0.000 0.585 276 S N 5.749 121.527 115.700 0.129 0.000 2.645 276 S HA 0.427 4.901 4.470 0.006 0.000 0.266 276 S C 1.012 175.699 174.600 0.146 0.000 1.258 276 S CA -0.204 58.080 58.200 0.141 0.000 0.990 276 S CB 1.624 64.897 63.200 0.121 0.000 0.967 276 S HN 0.803 nan 8.310 nan 0.000 0.556 277 A N 1.229 124.150 122.820 0.168 0.000 1.902 277 A HA -0.072 4.252 4.320 0.006 0.000 0.217 277 A C 2.139 179.762 177.584 0.064 0.000 1.181 277 A CA 1.897 53.995 52.037 0.103 0.000 0.623 277 A CB -1.061 17.973 19.000 0.057 0.000 0.818 277 A HN 0.949 nan 8.150 nan 0.000 0.443 278 K N -0.082 120.361 120.400 0.072 0.000 2.032 278 K HA -0.079 4.245 4.320 0.006 0.000 0.209 278 K C 2.044 178.697 176.600 0.088 0.000 1.048 278 K CA 1.644 57.965 56.287 0.057 0.000 0.927 278 K CB -0.425 32.109 32.500 0.058 0.000 0.712 278 K HN 0.334 nan 8.250 nan 0.000 0.441 279 A N 0.523 123.409 122.820 0.110 0.000 1.930 279 A HA -0.030 4.294 4.320 0.006 0.000 0.217 279 A C 2.327 180.025 177.584 0.191 0.000 1.175 279 A CA 1.755 53.872 52.037 0.135 0.000 0.627 279 A CB -0.916 18.159 19.000 0.125 0.000 0.815 279 A HN 0.472 nan 8.150 nan 0.000 0.443 280 A N -0.165 122.771 122.820 0.193 0.000 1.933 280 A HA -0.048 4.276 4.320 0.006 0.000 0.218 280 A C 2.076 179.907 177.584 0.412 0.000 1.175 280 A CA 1.426 53.629 52.037 0.276 0.000 0.628 280 A CB -0.593 18.533 19.000 0.210 0.000 0.814 280 A HN 0.476 nan 8.150 nan 0.000 0.444 281 L N -1.057 120.303 121.223 0.227 0.000 2.265 281 L HA -0.158 4.186 4.340 0.006 0.000 0.215 281 L C 2.642 179.743 176.870 0.385 0.000 1.117 281 L CA 0.850 55.800 54.840 0.182 0.000 0.782 281 L CB -0.270 41.767 42.059 -0.038 0.000 0.914 281 L HN 0.448 nan 8.230 nan 0.000 0.441 282 A N -2.391 120.620 122.820 0.319 0.000 2.275 282 A HA -0.030 4.293 4.320 0.006 0.000 0.212 282 A C 0.935 178.693 177.584 0.290 0.000 1.201 282 A CA -0.172 52.025 52.037 0.266 0.000 0.843 282 A CB -0.504 18.595 19.000 0.165 0.000 0.873 282 A HN 0.297 nan 8.150 nan 0.000 0.492 283 H N 0.723 119.974 119.070 0.302 0.000 2.871 283 H HA 0.090 4.650 4.556 0.007 0.000 0.355 283 H C -1.769 173.656 175.328 0.162 0.000 1.092 283 H CA -1.056 55.114 56.048 0.202 0.000 1.420 283 H CB 1.130 30.995 29.762 0.172 0.000 1.400 283 H HN -0.006 nan 8.280 nan 0.000 0.604 284 P HA -0.167 nan 4.420 nan 0.000 0.221 284 P C 1.409 178.791 177.300 0.137 0.000 1.145 284 P CA 0.804 63.896 63.100 -0.013 0.000 0.795 284 P CB -0.194 31.421 31.700 -0.142 0.000 0.775 285 F N -0.369 119.668 119.950 0.145 0.000 2.154 285 F HA -0.174 4.357 4.527 0.006 0.000 0.301 285 F C 1.448 177.037 175.800 -0.352 0.000 1.087 285 F CA 1.445 59.331 58.000 -0.189 0.000 1.274 285 F CB -0.679 38.008 39.000 -0.522 0.000 1.009 285 F HN -0.168 nan 8.300 nan 0.000 0.485 286 F N -0.203 119.791 119.950 0.073 0.000 2.732 286 F HA 0.097 4.628 4.527 0.006 0.000 0.303 286 F C 2.249 177.922 175.800 -0.213 0.000 1.110 286 F CA 0.053 57.944 58.000 -0.181 0.000 1.355 286 F CB -1.061 37.891 39.000 -0.080 0.000 1.081 286 F HN 0.052 nan 8.300 nan 0.000 0.565 287 Q N 1.323 121.118 119.800 -0.009 0.000 2.152 287 Q HA -0.215 4.129 4.340 0.006 0.000 0.206 287 Q C 0.701 176.650 176.000 -0.084 0.000 0.985 287 Q CA 2.014 57.800 55.803 -0.029 0.000 0.863 287 Q CB -0.184 28.541 28.738 -0.022 0.000 0.904 287 Q HN 0.492 nan 8.270 nan 0.000 0.422 288 D N -0.446 119.874 120.400 -0.133 0.000 2.525 288 D HA 0.050 4.694 4.640 0.006 0.000 0.229 288 D C 0.195 176.386 176.300 -0.181 0.000 1.202 288 D CA -0.340 53.576 54.000 -0.139 0.000 0.828 288 D CB -0.228 40.497 40.800 -0.125 0.000 1.008 288 D HN -0.048 nan 8.370 nan 0.000 0.493 289 V N 1.346 121.124 119.914 -0.227 0.000 2.740 289 V HA 0.370 4.493 4.120 0.006 0.000 0.303 289 V C 0.413 176.374 176.094 -0.222 0.000 1.054 289 V CA 0.794 62.929 62.300 -0.275 0.000 1.106 289 V CB 0.833 32.357 31.823 -0.498 0.000 0.957 289 V HN 0.629 nan 8.190 nan 0.000 0.486 290 T N 3.218 117.673 114.554 -0.165 0.000 2.716 290 T HA 0.505 4.858 4.350 0.006 0.000 0.286 290 T C -0.647 174.008 174.700 -0.076 0.000 1.052 290 T CA -0.884 61.151 62.100 -0.108 0.000 1.024 290 T CB 1.666 70.483 68.868 -0.085 0.000 1.349 290 T HN 0.655 nan 8.240 nan 0.000 0.525 291 K N 1.781 122.153 120.400 -0.047 0.000 2.624 291 K HA 0.461 4.785 4.320 0.006 0.000 0.200 291 K C -2.686 173.894 176.600 -0.033 0.000 1.036 291 K CA -1.579 54.693 56.287 -0.026 0.000 1.029 291 K CB 0.472 32.975 32.500 0.005 0.000 1.317 291 K HN 0.413 nan 8.250 nan 0.000 0.555 292 P HA 0.093 nan 4.420 nan 0.000 0.274 292 P C -0.989 176.288 177.300 -0.037 0.000 1.246 292 P CA -0.676 62.397 63.100 -0.046 0.000 0.795 292 P CB 0.826 32.489 31.700 -0.063 0.000 1.006 293 V N 0.203 120.110 119.914 -0.011 0.000 2.394 293 V HA 0.444 4.568 4.120 0.006 0.000 0.282 293 V C -1.905 174.207 176.094 0.030 0.000 1.031 293 V CA -1.884 60.419 62.300 0.005 0.000 0.881 293 V CB 0.625 32.459 31.823 0.018 0.000 0.982 293 V HN 0.556 nan 8.190 nan 0.000 0.451 294 P HA 0.214 nan 4.420 nan 0.000 0.276 294 P C -0.730 176.661 177.300 0.151 0.000 1.244 294 P CA -0.332 62.826 63.100 0.097 0.000 0.801 294 P CB 0.744 32.399 31.700 -0.075 0.000 1.006 295 H N 2.568 121.741 119.070 0.171 0.000 2.741 295 H HA 0.315 4.875 4.556 0.006 0.000 0.282 295 H C -0.772 174.667 175.328 0.185 0.000 1.122 295 H CA -0.375 55.753 56.048 0.132 0.000 1.293 295 H CB 0.057 29.883 29.762 0.106 0.000 1.415 295 H HN 0.286 nan 8.280 nan 0.000 0.472 296 L N 4.855 125.957 121.223 -0.201 0.000 2.309 296 L HA 0.357 4.701 4.340 0.006 0.000 0.282 296 L C 0.416 177.144 176.870 -0.235 0.000 1.036 296 L CA -0.929 53.845 54.840 -0.110 0.000 0.806 296 L CB 1.528 43.530 42.059 -0.095 0.000 1.220 296 L HN 0.364 nan 8.230 nan 0.000 0.429 297 R N 3.917 124.366 120.500 -0.085 0.000 2.335 297 R HA 0.506 4.850 4.340 0.006 0.000 0.302 297 R C -0.590 175.702 176.300 -0.013 0.000 1.147 297 R CA -0.432 55.630 56.100 -0.064 0.000 1.111 297 R CB 0.203 30.511 30.300 0.013 0.000 1.122 297 R HN 0.533 nan 8.270 nan 0.000 0.557 298 L N 0.000 121.200 121.223 -0.039 0.000 2.949 298 L HA 0.000 4.344 4.340 0.006 0.000 0.249 298 L CA 0.000 54.838 54.840 -0.003 0.000 0.813 298 L CB 0.000 42.013 42.059 -0.077 0.000 0.961 298 L HN 0.000 nan 8.230 nan 0.000 0.502