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 3dcc_1_A DATA FIRST_RESID 4 DATA SEQUENCE HWGYGKHNGP EHWHKDFPIA KGERQSPVDI DTHTAKYDPS LKPLSVSYDQ DATA SEQUENCE ATSLRILNNG HSFQVEFDDS QDKAVLKGGP LDGTYRLIQF HFHWGSLDGQ DATA SEQUENCE GSEHTVDKKK YAAELHLVHW NTXKYGDFGK AVQQPDGLAV LGIFLKVGSA DATA SEQUENCE KPGLQKVVDV LDSIKTKGKS ADFTNFDPRG LLPESLDYWT YPGSLTTPPL DATA SEQUENCE LECVTWIVLK EPISVSSEQV LKFRKLNFNG EGEPEELMVD NWRPAQPLKN DATA SEQUENCE RQIKASFK 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 4 H HA 0.000 nan 4.556 nan 0.000 0.296 4 H C 0.000 175.329 175.328 0.001 0.000 0.993 4 H CA 0.000 56.047 56.048 -0.001 0.000 1.023 4 H CB 0.000 29.708 29.762 -0.090 0.000 1.292 5 W N 4.257 125.298 121.300 -0.432 0.000 2.112 5 W HA 0.572 5.241 4.660 0.014 0.000 0.349 5 W C -0.383 175.980 176.519 -0.260 0.000 1.289 5 W CA 0.306 57.468 57.345 -0.305 0.000 1.256 5 W CB -0.062 29.051 29.460 -0.578 0.000 1.148 5 W HN 0.817 nan 8.180 nan 0.000 0.590 6 G N 1.019 109.886 108.800 0.112 0.000 2.604 6 G HA2 0.336 4.284 3.960 -0.021 0.000 0.242 6 G HA3 0.336 4.284 3.960 -0.021 0.000 0.242 6 G C -1.743 173.104 174.900 -0.088 0.000 1.208 6 G CA -0.718 44.289 45.100 -0.156 0.000 0.912 6 G HN 0.475 nan 8.290 nan 0.000 0.502 7 Y N 0.884 121.162 120.300 -0.037 0.000 2.641 7 Y HA 0.447 4.977 4.550 -0.033 0.000 0.248 7 Y C 1.640 177.480 175.900 -0.100 0.000 1.170 7 Y CA -0.066 58.026 58.100 -0.013 0.000 1.201 7 Y CB 1.053 39.515 38.460 0.003 0.000 1.232 7 Y HN 0.660 nan 8.280 nan 0.000 0.537 8 G N 0.234 109.020 108.800 -0.024 0.000 2.563 8 G HA2 0.103 4.051 3.960 -0.021 0.000 0.283 8 G HA3 0.103 4.051 3.960 -0.021 0.000 0.283 8 G C 0.911 175.765 174.900 -0.077 0.000 1.309 8 G CA -0.273 44.802 45.100 -0.041 0.000 1.022 8 G HN 0.130 nan 8.290 nan 0.000 0.501 9 K N -1.029 119.272 120.400 -0.165 0.000 2.097 9 K HA -0.101 4.207 4.320 -0.021 0.000 0.206 9 K C 1.770 178.151 176.600 -0.365 0.000 1.049 9 K CA 1.707 57.816 56.287 -0.296 0.000 0.933 9 K CB -0.218 32.004 32.500 -0.464 0.000 0.717 9 K HN 0.556 nan 8.250 nan 0.000 0.442 10 H N -0.724 118.302 119.070 -0.074 0.000 2.553 10 H HA 0.156 4.698 4.556 -0.023 0.000 0.265 10 H C 0.169 175.191 175.328 -0.511 0.000 0.964 10 H CA 0.875 56.776 56.048 -0.245 0.000 1.156 10 H CB 0.285 29.956 29.762 -0.152 0.000 1.411 10 H HN 0.438 nan 8.280 nan 0.000 0.558 11 N N -0.114 118.489 118.700 -0.161 0.000 2.217 11 N HA 0.072 4.799 4.740 -0.021 0.000 0.239 11 N C 0.692 176.316 175.510 0.190 0.000 1.330 11 N CA -0.021 53.005 53.050 -0.039 0.000 0.838 11 N CB -0.026 38.472 38.487 0.018 0.000 1.287 11 N HN 0.042 nan 8.380 nan 0.000 0.498 12 G N 1.159 110.028 108.800 0.114 0.000 2.563 12 G HA2 0.359 4.306 3.960 -0.021 0.000 0.283 12 G HA3 0.359 4.306 3.960 -0.021 0.000 0.283 12 G C -1.557 173.038 174.900 -0.508 0.000 1.309 12 G CA -1.292 43.777 45.100 -0.051 0.000 1.022 12 G HN -0.107 nan 8.290 nan 0.000 0.501 13 P HA -0.128 nan 4.420 nan 0.000 0.217 13 P C 1.489 178.289 177.300 -0.833 0.000 1.148 13 P CA 1.044 63.072 63.100 -1.788 0.000 0.834 13 P CB 0.276 31.294 31.700 -1.138 0.000 0.783 14 E N -2.029 117.907 120.200 -0.439 0.000 2.478 14 E HA -0.127 4.211 4.350 -0.021 0.000 0.198 14 E C 1.468 177.963 176.600 -0.175 0.000 1.046 14 E CA 0.860 57.097 56.400 -0.271 0.000 0.870 14 E CB -0.607 28.926 29.700 -0.278 0.000 0.818 14 E HN 0.529 nan 8.360 nan 0.000 0.527 15 H N -2.390 116.671 119.070 -0.016 0.000 2.740 15 H HA 0.025 4.570 4.556 -0.019 0.000 0.265 15 H C 1.086 176.535 175.328 0.201 0.000 0.978 15 H CA -0.080 56.034 56.048 0.109 0.000 1.198 15 H CB 0.221 30.048 29.762 0.108 0.000 1.467 15 H HN 0.197 nan 8.280 nan 0.000 0.511 16 W N 1.895 123.294 121.300 0.166 0.000 2.350 16 W HA -0.139 4.510 4.660 -0.019 0.000 0.289 16 W C 2.360 178.962 176.519 0.139 0.000 1.215 16 W CA 1.395 58.826 57.345 0.144 0.000 1.236 16 W CB -1.164 28.316 29.460 0.032 0.000 1.130 16 W HN 0.571 nan 8.180 nan 0.000 0.541 17 H N -1.002 118.239 119.070 0.285 0.000 2.518 17 H HA 0.008 4.552 4.556 -0.020 0.000 0.289 17 H C 1.740 177.138 175.328 0.117 0.000 1.051 17 H CA 1.694 57.848 56.048 0.177 0.000 1.280 17 H CB -0.534 29.282 29.762 0.089 0.000 1.380 17 H HN 0.027 nan 8.280 nan 0.000 0.566 18 K N 0.110 120.182 120.400 -0.546 0.000 2.155 18 K HA -0.066 4.242 4.320 -0.021 0.000 0.203 18 K C 1.036 177.511 176.600 -0.208 0.000 1.052 18 K CA 1.265 57.313 56.287 -0.397 0.000 0.948 18 K CB 0.275 32.577 32.500 -0.330 0.000 0.728 18 K HN 0.458 nan 8.250 nan 0.000 0.448 19 D N -0.714 119.555 120.400 -0.219 0.000 2.366 19 D HA 0.044 4.672 4.640 -0.021 0.000 0.205 19 D C -0.398 175.419 176.300 -0.806 0.000 1.022 19 D CA 0.637 54.332 54.000 -0.509 0.000 0.868 19 D CB 0.549 40.954 40.800 -0.659 0.000 0.953 19 D HN 0.051 nan 8.370 nan 0.000 0.514 20 F N 0.095 120.028 119.950 -0.028 0.000 2.809 20 F HA 0.292 4.805 4.527 -0.023 0.000 0.369 20 F C -2.013 173.805 175.800 0.031 0.000 1.225 20 F CA -1.793 56.189 58.000 -0.030 0.000 1.201 20 F CB 1.829 40.768 39.000 -0.100 0.000 1.527 20 F HN -0.260 nan 8.300 nan 0.000 0.565 21 P HA -0.152 nan 4.420 nan 0.000 0.221 21 P C 2.009 179.391 177.300 0.136 0.000 1.145 21 P CA 1.085 64.267 63.100 0.136 0.000 0.795 21 P CB 0.464 32.211 31.700 0.078 0.000 0.775 22 I N -0.761 119.888 120.570 0.130 0.000 2.850 22 I HA -0.231 3.926 4.170 -0.021 0.000 0.266 22 I C 1.741 177.923 176.117 0.108 0.000 1.257 22 I CA 0.737 62.097 61.300 0.100 0.000 1.465 22 I CB -0.232 37.815 38.000 0.079 0.000 1.091 22 I HN -0.083 nan 8.210 nan 0.000 0.467 23 A N 0.809 123.721 122.820 0.153 0.000 2.032 23 A HA -0.227 4.081 4.320 -0.021 0.000 0.221 23 A C 1.974 179.620 177.584 0.104 0.000 1.165 23 A CA 1.522 53.654 52.037 0.159 0.000 0.645 23 A CB -0.362 18.791 19.000 0.256 0.000 0.807 23 A HN 0.476 nan 8.150 nan 0.000 0.453 24 K N 0.068 120.520 120.400 0.087 0.000 2.500 24 K HA 0.203 4.511 4.320 -0.021 0.000 0.206 24 K C 0.889 177.511 176.600 0.037 0.000 1.034 24 K CA 0.202 56.511 56.287 0.037 0.000 1.179 24 K CB 0.284 32.792 32.500 0.013 0.000 0.884 24 K HN 0.399 nan 8.250 nan 0.000 0.493 25 G N 1.024 109.855 108.800 0.052 0.000 2.611 25 G HA2 -0.024 3.924 3.960 -0.021 0.000 0.273 25 G HA3 -0.024 3.924 3.960 -0.021 0.000 0.273 25 G C 0.526 175.453 174.900 0.046 0.000 1.305 25 G CA -0.345 44.785 45.100 0.049 0.000 1.010 25 G HN 0.107 nan 8.290 nan 0.000 0.509 26 E N -0.687 119.542 120.200 0.049 0.000 2.447 26 E HA -0.003 4.335 4.350 -0.021 0.000 0.195 26 E C 1.152 177.794 176.600 0.070 0.000 1.028 26 E CA 0.208 56.638 56.400 0.049 0.000 0.876 26 E CB 0.424 30.150 29.700 0.043 0.000 0.885 26 E HN 0.632 nan 8.360 nan 0.000 0.500 27 R N 0.629 121.183 120.500 0.089 0.000 2.718 27 R HA 0.255 4.583 4.340 -0.021 0.000 0.307 27 R C -0.080 176.316 176.300 0.160 0.000 1.244 27 R CA -0.401 55.779 56.100 0.134 0.000 1.348 27 R CB 0.356 30.738 30.300 0.138 0.000 1.304 27 R HN -0.220 nan 8.270 nan 0.000 0.663 28 Q N 0.825 120.701 119.800 0.127 0.000 2.312 28 Q HA 0.384 4.712 4.340 -0.021 0.000 0.236 28 Q C -0.426 175.663 176.000 0.147 0.000 0.965 28 Q CA -0.119 55.760 55.803 0.127 0.000 0.894 28 Q CB 2.041 30.827 28.738 0.080 0.000 1.225 28 Q HN 0.333 nan 8.270 nan 0.000 0.478 29 S N 1.617 117.398 115.700 0.135 0.000 2.600 29 S HA 0.649 5.106 4.470 -0.021 0.000 0.300 29 S C -2.321 172.242 174.600 -0.062 0.000 1.087 29 S CA -1.104 57.116 58.200 0.034 0.000 0.965 29 S CB 2.096 65.319 63.200 0.038 0.000 1.089 29 S HN 0.452 nan 8.310 nan 0.000 0.496 30 P HA 0.535 nan 4.420 nan 0.000 0.293 30 P C -0.968 176.124 177.300 -0.346 0.000 1.304 30 P CA -0.413 62.331 63.100 -0.593 0.000 0.767 30 P CB 0.573 31.745 31.700 -0.880 0.000 1.247 31 V N -4.660 115.024 119.914 -0.383 0.000 3.181 31 V HA 0.557 4.664 4.120 -0.021 0.000 0.308 31 V C -0.993 175.000 176.094 -0.168 0.000 1.214 31 V CA -1.066 61.082 62.300 -0.253 0.000 1.053 31 V CB 1.402 33.005 31.823 -0.367 0.000 1.069 31 V HN 0.439 nan 8.190 nan 0.000 0.441 32 D N 0.659 120.970 120.400 -0.148 0.000 2.264 32 D HA 0.478 5.106 4.640 -0.021 0.000 0.250 32 D C -0.421 175.771 176.300 -0.180 0.000 1.113 32 D CA -0.130 53.798 54.000 -0.121 0.000 0.871 32 D CB 1.015 41.754 40.800 -0.101 0.000 1.167 32 D HN 0.648 nan 8.370 nan 0.000 0.447 33 I N 3.473 123.914 120.570 -0.216 0.000 2.301 33 I HA 0.109 4.266 4.170 -0.021 0.000 0.292 33 I C 0.184 176.111 176.117 -0.317 0.000 1.046 33 I CA -0.456 60.619 61.300 -0.374 0.000 1.282 33 I CB 0.932 38.521 38.000 -0.685 0.000 1.409 33 I HN 0.357 nan 8.210 nan 0.000 0.484 34 D N 5.539 125.804 120.400 -0.225 0.000 2.352 34 D HA 0.018 4.646 4.640 -0.021 0.000 0.245 34 D C 1.364 177.585 176.300 -0.133 0.000 1.224 34 D CA -0.105 53.819 54.000 -0.126 0.000 0.879 34 D CB 1.254 42.019 40.800 -0.058 0.000 1.057 34 D HN 0.663 nan 8.370 nan 0.000 0.491 35 T N 1.149 115.615 114.554 -0.146 0.000 3.007 35 T HA -0.139 4.199 4.350 -0.021 0.000 0.270 35 T C 1.295 175.895 174.700 -0.167 0.000 1.107 35 T CA 1.065 63.084 62.100 -0.134 0.000 1.118 35 T CB -0.293 68.511 68.868 -0.106 0.000 0.889 35 T HN 0.468 nan 8.240 nan 0.000 0.506 36 H N -0.095 118.986 119.070 0.019 0.000 2.544 36 H HA 0.269 4.813 4.556 -0.021 0.000 0.269 36 H C 2.039 177.374 175.328 0.012 0.000 0.970 36 H CA 1.058 57.119 56.048 0.022 0.000 1.219 36 H CB 0.364 30.133 29.762 0.012 0.000 1.421 36 H HN 0.308 nan 8.280 nan 0.000 0.555 37 T N -0.238 114.369 114.554 0.088 0.000 3.014 37 T HA 0.290 4.627 4.350 -0.021 0.000 0.250 37 T C 1.015 175.731 174.700 0.026 0.000 1.060 37 T CA 0.302 62.430 62.100 0.046 0.000 1.040 37 T CB 0.001 68.881 68.868 0.020 0.000 0.971 37 T HN 0.355 nan 8.240 nan 0.000 0.497 38 A N 1.942 124.773 122.820 0.018 0.000 2.498 38 A HA 0.433 4.741 4.320 -0.021 0.000 0.239 38 A C 0.225 177.844 177.584 0.059 0.000 1.068 38 A CA -0.046 52.019 52.037 0.047 0.000 0.766 38 A CB 0.097 19.158 19.000 0.102 0.000 1.003 38 A HN 0.273 nan 8.150 nan 0.000 0.497 39 K N 1.915 122.351 120.400 0.060 0.000 2.240 39 K HA 0.355 4.663 4.320 -0.021 0.000 0.271 39 K C -0.820 175.803 176.600 0.040 0.000 1.018 39 K CA -0.443 55.871 56.287 0.046 0.000 0.874 39 K CB 0.397 32.915 32.500 0.029 0.000 1.098 39 K HN 0.581 nan 8.250 nan 0.000 0.458 40 Y N 3.468 123.711 120.300 -0.094 0.000 2.632 40 Y HA 0.169 4.706 4.550 -0.021 0.000 0.329 40 Y C -0.682 175.164 175.900 -0.090 0.000 1.174 40 Y CA 0.099 58.111 58.100 -0.146 0.000 1.469 40 Y CB 0.601 38.969 38.460 -0.153 0.000 1.242 40 Y HN 0.697 nan 8.280 nan 0.000 0.540 41 D N 8.859 128.856 120.400 -0.673 0.000 2.440 41 D HA 0.296 4.923 4.640 -0.021 0.000 0.252 41 D C -2.380 173.488 176.300 -0.720 0.000 1.180 41 D CA -2.449 51.206 54.000 -0.574 0.000 0.894 41 D CB 1.708 42.364 40.800 -0.240 0.000 1.111 41 D HN 0.357 nan 8.370 nan 0.000 0.544 42 P HA -0.017 nan 4.420 nan 0.000 0.245 42 P C 0.993 178.172 177.300 -0.203 0.000 1.212 42 P CA 0.279 63.096 63.100 -0.471 0.000 0.774 42 P CB 0.080 31.611 31.700 -0.281 0.000 0.999 43 S N -1.032 114.556 115.700 -0.186 0.000 2.515 43 S HA 0.005 4.462 4.470 -0.021 0.000 0.231 43 S C 0.865 175.428 174.600 -0.061 0.000 0.987 43 S CA -0.019 58.125 58.200 -0.093 0.000 0.936 43 S CB -1.048 62.108 63.200 -0.073 0.000 0.766 43 S HN 0.073 nan 8.310 nan 0.000 0.528 44 L N 1.786 122.961 121.223 -0.080 0.000 2.349 44 L HA 0.406 4.733 4.340 -0.021 0.000 0.275 44 L C 0.313 177.206 176.870 0.039 0.000 1.115 44 L CA -0.533 54.309 54.840 0.002 0.000 0.820 44 L CB 0.823 42.883 42.059 0.002 0.000 1.135 44 L HN 0.049 nan 8.230 nan 0.000 0.445 45 K N 3.811 124.257 120.400 0.078 0.000 2.090 45 K HA 0.385 4.692 4.320 -0.021 0.000 0.249 45 K C -2.321 174.359 176.600 0.132 0.000 0.995 45 K CA -1.360 54.968 56.287 0.069 0.000 0.914 45 K CB 0.632 33.149 32.500 0.030 0.000 1.057 45 K HN 0.208 nan 8.250 nan 0.000 0.462 46 P HA 0.004 nan 4.420 nan 0.000 0.269 46 P C -0.633 176.687 177.300 0.034 0.000 1.209 46 P CA -0.022 63.138 63.100 0.100 0.000 0.776 46 P CB 0.397 32.118 31.700 0.036 0.000 0.876 47 L N 1.363 122.586 121.223 -0.000 0.000 2.485 47 L HA 0.114 4.441 4.340 -0.021 0.000 0.275 47 L C 0.934 177.724 176.870 -0.134 0.000 1.207 47 L CA 0.549 55.299 54.840 -0.150 0.000 0.855 47 L CB 0.257 42.180 42.059 -0.227 0.000 1.114 47 L HN 0.376 nan 8.230 nan 0.000 0.485 48 S N 2.859 118.459 115.700 -0.168 0.000 2.594 48 S HA 0.475 4.933 4.470 -0.021 0.000 0.322 48 S C -0.676 173.787 174.600 -0.228 0.000 1.085 48 S CA -0.680 57.424 58.200 -0.159 0.000 1.116 48 S CB 0.716 63.846 63.200 -0.117 0.000 0.979 48 S HN 0.281 nan 8.310 nan 0.000 0.465 49 V N 5.073 124.819 119.914 -0.281 0.000 2.347 49 V HA 0.483 4.590 4.120 -0.021 0.000 0.280 49 V C -0.123 175.725 176.094 -0.411 0.000 1.021 49 V CA -0.538 61.479 62.300 -0.472 0.000 0.847 49 V CB 1.445 32.895 31.823 -0.622 0.000 0.990 49 V HN 0.865 nan 8.190 nan 0.000 0.444 50 S N 5.100 120.604 115.700 -0.328 0.000 2.532 50 S HA 0.457 4.914 4.470 -0.021 0.000 0.256 50 S C -0.375 174.277 174.600 0.087 0.000 1.298 50 S CA -0.380 57.750 58.200 -0.118 0.000 1.166 50 S CB 0.236 63.406 63.200 -0.049 0.000 1.022 50 S HN 0.654 nan 8.310 nan 0.000 0.480 51 Y N 1.329 121.608 120.300 -0.036 0.000 2.584 51 Y HA 0.126 4.665 4.550 -0.018 0.000 0.254 51 Y C 1.458 177.348 175.900 -0.017 0.000 1.177 51 Y CA -1.530 56.548 58.100 -0.037 0.000 1.216 51 Y CB -0.640 37.790 38.460 -0.050 0.000 1.172 51 Y HN 0.619 nan 8.280 nan 0.000 0.529 52 D N -1.035 119.441 120.400 0.127 0.000 2.218 52 D HA -0.155 4.473 4.640 -0.021 0.000 0.204 52 D C 1.154 177.495 176.300 0.068 0.000 0.976 52 D CA 1.191 55.235 54.000 0.073 0.000 0.853 52 D CB 0.070 40.893 40.800 0.038 0.000 0.939 52 D HN 0.017 nan 8.370 nan 0.000 0.481 53 Q N 0.131 119.978 119.800 0.077 0.000 2.188 53 Q HA 0.373 4.701 4.340 -0.021 0.000 0.212 53 Q C -0.077 175.977 176.000 0.090 0.000 0.846 53 Q CA -0.177 55.668 55.803 0.069 0.000 0.989 53 Q CB 0.876 29.647 28.738 0.055 0.000 1.114 53 Q HN 0.415 nan 8.270 nan 0.000 0.488 54 A N 1.032 123.913 122.820 0.102 0.000 2.531 54 A HA 0.222 4.529 4.320 -0.021 0.000 0.236 54 A C 0.112 177.837 177.584 0.235 0.000 1.062 54 A CA 0.585 52.707 52.037 0.142 0.000 0.760 54 A CB 0.236 19.265 19.000 0.049 0.000 0.995 54 A HN 0.091 nan 8.150 nan 0.000 0.501 55 T N 2.585 117.330 114.554 0.319 0.000 2.912 55 T HA 0.443 4.781 4.350 -0.021 0.000 0.326 55 T C 0.283 175.097 174.700 0.191 0.000 1.080 55 T CA -0.023 62.208 62.100 0.218 0.000 1.000 55 T CB 0.416 69.363 68.868 0.132 0.000 1.008 55 T HN 0.931 nan 8.240 nan 0.000 0.473 56 S N 3.329 119.027 115.700 -0.003 0.000 2.592 56 S HA 0.510 4.968 4.470 -0.021 0.000 0.271 56 S C 0.874 175.339 174.600 -0.224 0.000 1.326 56 S CA -0.818 57.086 58.200 -0.494 0.000 1.024 56 S CB 0.930 63.836 63.200 -0.489 0.000 0.921 56 S HN 0.587 nan 8.310 nan 0.000 0.527 57 L N 0.323 121.411 121.223 -0.224 0.000 2.600 57 L HA 0.480 4.808 4.340 -0.021 0.000 0.213 57 L C 1.148 177.996 176.870 -0.037 0.000 1.045 57 L CA 0.066 54.852 54.840 -0.089 0.000 0.863 57 L CB 0.222 42.245 42.059 -0.061 0.000 1.189 57 L HN 0.713 nan 8.230 nan 0.000 0.484 58 R N -0.014 120.456 120.500 -0.050 0.000 2.629 58 R HA 0.514 4.841 4.340 -0.021 0.000 0.266 58 R C -1.992 174.256 176.300 -0.087 0.000 1.051 58 R CA -0.532 55.554 56.100 -0.023 0.000 0.895 58 R CB 2.753 33.024 30.300 -0.047 0.000 1.246 58 R HN -0.009 nan 8.270 nan 0.000 0.459 59 I N 4.138 124.635 120.570 -0.123 0.000 2.474 59 I HA 0.506 4.664 4.170 -0.021 0.000 0.294 59 I C -1.733 174.297 176.117 -0.145 0.000 1.005 59 I CA -1.095 60.055 61.300 -0.251 0.000 1.113 59 I CB 1.673 39.338 38.000 -0.557 0.000 1.289 59 I HN 0.603 nan 8.210 nan 0.000 0.436 60 L N 7.789 128.960 121.223 -0.086 0.000 2.408 60 L HA 0.530 4.857 4.340 -0.021 0.000 0.268 60 L C -1.209 175.678 176.870 0.027 0.000 0.986 60 L CA -0.321 54.498 54.840 -0.036 0.000 0.820 60 L CB 1.728 43.770 42.059 -0.029 0.000 1.303 60 L HN 0.615 nan 8.230 nan 0.000 0.411 61 N N 2.805 121.518 118.700 0.022 0.000 2.406 61 N HA 0.146 4.873 4.740 -0.021 0.000 0.251 61 N C -0.120 175.419 175.510 0.047 0.000 1.069 61 N CA -0.144 52.945 53.050 0.066 0.000 0.947 61 N CB 0.618 39.126 38.487 0.035 0.000 1.111 61 N HN 0.776 nan 8.380 nan 0.000 0.497 62 N N 3.097 121.840 118.700 0.071 0.000 2.268 62 N HA 0.149 4.876 4.740 -0.021 0.000 0.204 62 N C 1.027 176.540 175.510 0.005 0.000 1.124 62 N CA 0.333 53.417 53.050 0.056 0.000 0.838 62 N CB 0.043 38.586 38.487 0.095 0.000 0.994 62 N HN 0.637 nan 8.380 nan 0.000 0.489 63 G N -0.387 108.402 108.800 -0.018 0.000 2.217 63 G HA2 -0.315 3.633 3.960 -0.021 0.000 0.246 63 G HA3 -0.315 3.633 3.960 -0.021 0.000 0.246 63 G C 0.567 175.337 174.900 -0.218 0.000 0.990 63 G CA 0.540 45.549 45.100 -0.152 0.000 0.627 63 G HN 0.605 nan 8.290 nan 0.000 0.522 64 H N -0.571 118.610 119.070 0.185 0.000 3.457 64 H HA 0.547 5.116 4.556 0.021 0.000 0.255 64 H C 0.912 176.366 175.328 0.210 0.000 1.082 64 H CA 0.980 57.191 56.048 0.271 0.000 1.189 64 H CB 1.284 31.164 29.762 0.195 0.000 1.511 64 H HN 0.889 nan 8.280 nan 0.000 0.527 65 S N -0.102 115.726 115.700 0.214 0.000 2.660 65 S HA 0.313 4.770 4.470 -0.021 0.000 0.264 65 S C -1.865 172.855 174.600 0.200 0.000 1.131 65 S CA -1.033 57.237 58.200 0.118 0.000 0.846 65 S CB 0.054 63.223 63.200 -0.051 0.000 1.151 65 S HN 0.167 nan 8.310 nan 0.000 0.486 66 F N 0.588 120.646 119.950 0.179 0.000 2.480 66 F HA 0.940 5.443 4.527 -0.041 0.000 0.329 66 F C -0.445 175.370 175.800 0.025 0.000 1.091 66 F CA -0.795 57.225 58.000 0.034 0.000 0.972 66 F CB 1.331 40.285 39.000 -0.076 0.000 1.150 66 F HN 0.451 nan 8.300 nan 0.000 0.467 67 Q N 2.385 122.225 119.800 0.065 0.000 2.316 67 Q HA 0.556 4.883 4.340 -0.021 0.000 0.264 67 Q C -0.975 174.913 176.000 -0.186 0.000 0.987 67 Q CA -0.935 54.831 55.803 -0.061 0.000 0.852 67 Q CB 2.350 31.060 28.738 -0.046 0.000 1.287 67 Q HN 0.714 nan 8.270 nan 0.000 0.448 68 V N 2.970 122.609 119.914 -0.458 0.000 2.383 68 V HA 0.301 4.409 4.120 -0.021 0.000 0.275 68 V C 0.031 175.885 176.094 -0.399 0.000 1.036 68 V CA -0.515 61.425 62.300 -0.600 0.000 0.889 68 V CB 1.227 32.376 31.823 -1.124 0.000 0.985 68 V HN 0.668 nan 8.190 nan 0.000 0.459 69 E N 3.824 123.843 120.200 -0.303 0.000 2.214 69 E HA 0.609 4.946 4.350 -0.021 0.000 0.274 69 E C -1.375 175.047 176.600 -0.298 0.000 0.977 69 E CA -0.378 55.927 56.400 -0.158 0.000 0.827 69 E CB 1.871 31.513 29.700 -0.096 0.000 1.130 69 E HN 0.494 nan 8.360 nan 0.000 0.394 70 F N 0.573 120.525 119.950 0.004 0.000 2.579 70 F HA 0.171 4.686 4.527 -0.019 0.000 0.324 70 F C 0.228 176.056 175.800 0.046 0.000 1.058 70 F CA -1.060 56.961 58.000 0.035 0.000 0.944 70 F CB 1.338 40.355 39.000 0.028 0.000 1.245 70 F HN 0.313 nan 8.300 nan 0.000 0.477 71 D N 1.559 122.092 120.400 0.222 0.000 2.358 71 D HA 0.072 4.700 4.640 -0.021 0.000 0.258 71 D C -0.136 176.279 176.300 0.192 0.000 1.223 71 D CA -0.026 54.074 54.000 0.166 0.000 0.886 71 D CB 0.451 41.323 40.800 0.121 0.000 1.120 71 D HN 0.524 nan 8.370 nan 0.000 0.482 72 D N 1.068 121.593 120.400 0.208 0.000 2.670 72 D HA -0.031 4.597 4.640 -0.021 0.000 0.255 72 D C 0.737 177.187 176.300 0.252 0.000 1.286 72 D CA -0.247 53.896 54.000 0.239 0.000 0.830 72 D CB -0.393 40.646 40.800 0.399 0.000 1.065 72 D HN 0.199 nan 8.370 nan 0.000 0.486 73 S N -0.992 114.815 115.700 0.179 0.000 2.562 73 S HA 0.044 4.502 4.470 -0.021 0.000 0.221 73 S C 0.676 175.347 174.600 0.119 0.000 0.975 73 S CA 0.079 58.374 58.200 0.159 0.000 0.918 73 S CB -0.055 63.213 63.200 0.114 0.000 0.772 73 S HN 0.326 nan 8.310 nan 0.000 0.531 74 Q N -0.216 119.637 119.800 0.089 0.000 2.626 74 Q HA 0.359 4.686 4.340 -0.021 0.000 0.300 74 Q C -1.858 174.152 176.000 0.017 0.000 0.988 74 Q CA -0.997 54.835 55.803 0.048 0.000 0.761 74 Q CB 0.736 29.500 28.738 0.042 0.000 1.494 74 Q HN -0.035 nan 8.270 nan 0.000 0.439 75 D N 1.500 121.896 120.400 -0.008 0.000 2.662 75 D HA 0.042 4.669 4.640 -0.021 0.000 0.228 75 D C 0.299 176.603 176.300 0.006 0.000 1.093 75 D CA 0.526 54.511 54.000 -0.025 0.000 1.075 75 D CB 0.308 41.087 40.800 -0.036 0.000 1.122 75 D HN 0.270 nan 8.370 nan 0.000 0.475 76 K N 0.287 120.701 120.400 0.025 0.000 2.017 76 K HA 0.134 4.442 4.320 -0.021 0.000 0.207 76 K C 0.698 177.334 176.600 0.060 0.000 1.035 76 K CA 0.455 56.770 56.287 0.047 0.000 0.947 76 K CB 0.303 32.845 32.500 0.070 0.000 0.749 76 K HN 0.146 nan 8.250 nan 0.000 0.443 77 A N 2.248 125.102 122.820 0.057 0.000 2.277 77 A HA 0.452 4.760 4.320 -0.021 0.000 0.318 77 A C -0.381 177.302 177.584 0.164 0.000 1.339 77 A CA -0.601 51.503 52.037 0.112 0.000 0.875 77 A CB 0.413 19.348 19.000 -0.108 0.000 1.158 77 A HN 0.120 nan 8.150 nan 0.000 0.514 78 V N 0.721 120.752 119.914 0.196 0.000 3.040 78 V HA 0.886 4.994 4.120 -0.021 0.000 0.312 78 V C -1.044 175.084 176.094 0.057 0.000 1.115 78 V CA -1.048 61.325 62.300 0.123 0.000 0.998 78 V CB 1.713 33.546 31.823 0.016 0.000 1.042 78 V HN 0.870 nan 8.190 nan 0.000 0.433 79 L N 3.415 124.629 121.223 -0.016 0.000 2.341 79 L HA 0.865 5.192 4.340 -0.021 0.000 0.278 79 L C -0.253 176.521 176.870 -0.159 0.000 1.005 79 L CA 0.005 54.710 54.840 -0.224 0.000 0.818 79 L CB 1.404 43.113 42.059 -0.582 0.000 1.259 79 L HN 1.101 nan 8.230 nan 0.000 0.418 80 K N 3.078 123.374 120.400 -0.173 0.000 2.318 80 K HA 0.948 5.256 4.320 -0.021 0.000 0.265 80 K C -0.018 176.493 176.600 -0.148 0.000 1.055 80 K CA -0.578 55.641 56.287 -0.114 0.000 0.896 80 K CB 0.878 33.342 32.500 -0.060 0.000 1.479 80 K HN 0.944 nan 8.250 nan 0.000 0.449 81 G N -0.554 108.185 108.800 -0.101 0.000 2.598 81 G HA2 0.117 4.065 3.960 -0.021 0.000 0.244 81 G HA3 0.117 4.065 3.960 -0.021 0.000 0.244 81 G C 0.613 175.436 174.900 -0.130 0.000 1.302 81 G CA 0.502 45.546 45.100 -0.094 0.000 0.903 81 G HN 1.741 nan 8.290 nan 0.000 0.575 82 G N -0.704 108.039 108.800 -0.094 0.000 2.596 82 G HA2 -0.052 3.895 3.960 -0.021 0.000 0.295 82 G HA3 -0.052 3.895 3.960 -0.021 0.000 0.295 82 G C -0.402 174.488 174.900 -0.017 0.000 1.240 82 G CA 1.739 46.785 45.100 -0.090 0.000 0.985 82 G HN 1.599 nan 8.290 nan 0.000 0.555 83 P HA 0.288 nan 4.420 nan 0.000 0.257 83 P C 0.585 177.854 177.300 -0.051 0.000 1.281 83 P CA 0.138 63.233 63.100 -0.007 0.000 0.826 83 P CB 0.000 31.715 31.700 0.025 0.000 1.237 84 L N 0.365 121.523 121.223 -0.108 0.000 2.350 84 L HA 0.361 4.688 4.340 -0.021 0.000 0.275 84 L C 0.424 177.307 176.870 0.021 0.000 1.099 84 L CA -0.457 54.329 54.840 -0.089 0.000 0.808 84 L CB 0.473 42.387 42.059 -0.243 0.000 1.149 84 L HN -0.155 nan 8.230 nan 0.000 0.442 85 D N 1.299 121.763 120.400 0.106 0.000 2.233 85 D HA 0.595 5.222 4.640 -0.021 0.000 0.240 85 D C 0.186 176.561 176.300 0.126 0.000 1.074 85 D CA 0.712 54.763 54.000 0.084 0.000 0.838 85 D CB 1.402 42.234 40.800 0.053 0.000 1.124 85 D HN 0.752 nan 8.370 nan 0.000 0.475 86 G N 2.099 110.930 108.800 0.052 0.000 2.660 86 G HA2 -0.075 3.872 3.960 -0.021 0.000 0.247 86 G HA3 -0.075 3.872 3.960 -0.021 0.000 0.247 86 G C -0.626 174.308 174.900 0.057 0.000 1.328 86 G CA -0.422 44.676 45.100 -0.003 0.000 0.884 86 G HN 0.601 nan 8.290 nan 0.000 0.531 87 T N 0.883 115.403 114.554 -0.056 0.000 2.797 87 T HA 0.627 4.965 4.350 -0.021 0.000 0.279 87 T C -1.150 173.459 174.700 -0.151 0.000 0.991 87 T CA -0.020 62.055 62.100 -0.041 0.000 0.979 87 T CB 1.140 69.945 68.868 -0.105 0.000 0.943 87 T HN 0.507 nan 8.240 nan 0.000 0.444 88 Y N 1.646 121.845 120.300 -0.169 0.000 2.341 88 Y HA 0.494 5.031 4.550 -0.022 0.000 0.338 88 Y C 0.692 176.494 175.900 -0.164 0.000 0.965 88 Y CA -1.151 56.843 58.100 -0.177 0.000 1.108 88 Y CB 1.246 39.635 38.460 -0.118 0.000 1.180 88 Y HN 0.375 nan 8.280 nan 0.000 0.458 89 R N 2.387 122.717 120.500 -0.283 0.000 2.349 89 R HA 0.375 4.702 4.340 -0.021 0.000 0.299 89 R C -0.850 175.405 176.300 -0.075 0.000 1.027 89 R CA -1.041 54.904 56.100 -0.257 0.000 0.958 89 R CB 0.884 30.795 30.300 -0.649 0.000 1.047 89 R HN 0.607 nan 8.270 nan 0.000 0.468 90 L N 4.704 125.921 121.223 -0.010 0.000 2.455 90 L HA 0.061 4.389 4.340 -0.021 0.000 0.272 90 L C 0.524 177.362 176.870 -0.054 0.000 1.174 90 L CA 0.932 55.618 54.840 -0.256 0.000 0.869 90 L CB 0.590 42.354 42.059 -0.491 0.000 1.130 90 L HN 0.803 nan 8.230 nan 0.000 0.474 91 I N 2.291 122.892 120.570 0.052 0.000 4.124 91 I HA 0.192 4.350 4.170 -0.021 0.000 0.311 91 I C -0.346 175.888 176.117 0.196 0.000 1.259 91 I CA 0.013 61.436 61.300 0.205 0.000 1.315 91 I CB 0.278 38.452 38.000 0.290 0.000 1.223 91 I HN 0.888 nan 8.210 nan 0.000 0.441 92 Q N 0.545 120.434 119.800 0.148 0.000 2.633 92 Q HA 0.406 4.734 4.340 -0.021 0.000 0.289 92 Q C -1.293 174.831 176.000 0.207 0.000 0.940 92 Q CA -0.831 55.092 55.803 0.198 0.000 0.785 92 Q CB 1.403 30.188 28.738 0.077 0.000 1.467 92 Q HN 0.164 nan 8.270 nan 0.000 0.401 93 F N -1.491 118.555 119.950 0.160 0.000 2.603 93 F HA 0.916 5.435 4.527 -0.013 0.000 0.317 93 F C -0.741 175.035 175.800 -0.040 0.000 1.066 93 F CA -0.666 57.322 58.000 -0.019 0.000 0.941 93 F CB 1.932 40.884 39.000 -0.079 0.000 1.291 93 F HN 0.874 nan 8.300 nan 0.000 0.472 94 H N -0.904 118.202 119.070 0.060 0.000 2.960 94 H HA 0.611 5.158 4.556 -0.015 0.000 0.323 94 H C -2.311 172.818 175.328 -0.332 0.000 1.326 94 H CA -1.115 54.825 56.048 -0.180 0.000 1.124 94 H CB 1.724 31.402 29.762 -0.140 0.000 1.853 94 H HN 0.650 nan 8.280 nan 0.000 0.536 95 F N -0.017 119.861 119.950 -0.120 0.000 2.598 95 F HA 0.466 4.977 4.527 -0.028 0.000 0.327 95 F C 0.304 176.145 175.800 0.068 0.000 1.057 95 F CA -0.675 57.360 58.000 0.058 0.000 0.957 95 F CB 1.772 40.876 39.000 0.173 0.000 1.278 95 F HN 0.409 nan 8.300 nan 0.000 0.484 96 H N 0.021 119.408 119.070 0.527 0.000 2.572 96 H HA 0.418 4.965 4.556 -0.015 0.000 0.359 96 H C -1.394 174.281 175.328 0.577 0.000 1.134 96 H CA -0.896 55.370 56.048 0.364 0.000 1.187 96 H CB 2.138 32.063 29.762 0.271 0.000 1.597 96 H HN 0.825 nan 8.280 nan 0.000 0.524 97 W N 0.969 122.510 121.300 0.402 0.000 3.025 97 W HA 0.647 5.285 4.660 -0.037 0.000 0.343 97 W C -0.907 175.810 176.519 0.329 0.000 1.246 97 W CA -1.367 56.179 57.345 0.334 0.000 1.178 97 W CB 0.521 30.213 29.460 0.386 0.000 1.463 97 W HN 0.709 nan 8.180 nan 0.000 0.578 98 G N -0.179 108.897 108.800 0.460 0.000 2.552 98 G HA2 0.428 4.375 3.960 -0.021 0.000 0.324 98 G HA3 0.428 4.375 3.960 -0.021 0.000 0.324 98 G C 0.281 175.399 174.900 0.364 0.000 1.217 98 G CA -0.420 44.895 45.100 0.357 0.000 0.989 98 G HN 0.914 nan 8.290 nan 0.000 0.490 99 S N -1.267 114.606 115.700 0.288 0.000 2.496 99 S HA 0.239 4.696 4.470 -0.021 0.000 0.224 99 S C 0.654 175.357 174.600 0.171 0.000 0.996 99 S CA 0.173 58.509 58.200 0.225 0.000 0.927 99 S CB -0.271 63.040 63.200 0.186 0.000 0.774 99 S HN 0.297 nan 8.310 nan 0.000 0.524 100 L N 0.861 122.176 121.223 0.154 0.000 2.350 100 L HA 0.498 4.825 4.340 -0.021 0.000 0.260 100 L C 0.007 176.925 176.870 0.080 0.000 1.015 100 L CA -0.837 54.063 54.840 0.100 0.000 0.821 100 L CB 1.463 43.571 42.059 0.082 0.000 1.370 100 L HN -0.200 nan 8.230 nan 0.000 0.416 101 D N 1.195 121.624 120.400 0.048 0.000 2.310 101 D HA -0.070 4.557 4.640 -0.021 0.000 0.212 101 D C 1.619 177.923 176.300 0.007 0.000 0.965 101 D CA 1.121 55.141 54.000 0.032 0.000 0.879 101 D CB 0.129 40.938 40.800 0.015 0.000 0.921 101 D HN 0.809 nan 8.370 nan 0.000 0.510 102 G N 0.023 108.818 108.800 -0.008 0.000 3.088 102 G HA2 0.029 3.976 3.960 -0.021 0.000 0.212 102 G HA3 0.029 3.976 3.960 -0.021 0.000 0.212 102 G C 0.426 175.270 174.900 -0.094 0.000 1.173 102 G CA -0.125 44.943 45.100 -0.053 0.000 0.779 102 G HN 0.330 nan 8.290 nan 0.000 0.540 103 Q N -3.158 116.591 119.800 -0.086 0.000 2.534 103 Q HA 0.623 4.951 4.340 -0.021 0.000 0.290 103 Q C 0.116 175.962 176.000 -0.257 0.000 0.991 103 Q CA -0.559 55.096 55.803 -0.247 0.000 0.783 103 Q CB 1.621 30.255 28.738 -0.172 0.000 1.470 103 Q HN 0.359 nan 8.270 nan 0.000 0.406 104 G N 0.517 108.909 108.800 -0.681 0.000 3.211 104 G HA2 -0.173 3.775 3.960 -0.021 0.000 0.202 104 G HA3 -0.173 3.775 3.960 -0.021 0.000 0.202 104 G C 0.109 174.876 174.900 -0.222 0.000 1.035 104 G CA 0.086 44.969 45.100 -0.361 0.000 0.846 104 G HN 1.117 nan 8.290 nan 0.000 0.464 105 S N 0.353 115.961 115.700 -0.153 0.000 2.614 105 S HA 0.628 5.086 4.470 -0.021 0.000 0.265 105 S C 0.826 175.435 174.600 0.015 0.000 1.303 105 S CA 0.608 58.879 58.200 0.118 0.000 1.000 105 S CB 2.057 65.482 63.200 0.375 0.000 0.935 105 S HN 0.355 nan 8.310 nan 0.000 0.551 106 E N 0.389 120.694 120.200 0.175 0.000 2.110 106 E HA 0.059 4.397 4.350 -0.021 0.000 0.193 106 E C -0.101 176.508 176.600 0.014 0.000 0.950 106 E CA 0.339 56.798 56.400 0.098 0.000 0.840 106 E CB -0.198 29.508 29.700 0.011 0.000 0.809 106 E HN 0.765 nan 8.360 nan 0.000 0.465 107 H N 0.811 119.990 119.070 0.182 0.000 2.679 107 H HA 0.131 4.674 4.556 -0.021 0.000 0.369 107 H C 0.172 175.651 175.328 0.252 0.000 1.178 107 H CA 0.583 56.748 56.048 0.195 0.000 1.419 107 H CB 0.867 30.784 29.762 0.257 0.000 1.458 107 H HN 0.034 nan 8.280 nan 0.000 0.605 108 T N -1.311 113.363 114.554 0.200 0.000 2.906 108 T HA 0.623 4.960 4.350 -0.021 0.000 0.295 108 T C -0.950 173.726 174.700 -0.039 0.000 1.075 108 T CA -1.024 61.090 62.100 0.024 0.000 1.005 108 T CB 1.198 70.032 68.868 -0.057 0.000 1.136 108 T HN 0.277 nan 8.240 nan 0.000 0.498 109 V N 2.250 122.083 119.914 -0.135 0.000 2.407 109 V HA 0.351 4.459 4.120 -0.021 0.000 0.291 109 V C -0.539 175.476 176.094 -0.133 0.000 1.018 109 V CA -0.726 61.477 62.300 -0.163 0.000 0.842 109 V CB 0.887 32.650 31.823 -0.101 0.000 0.996 109 V HN 1.119 nan 8.190 nan 0.000 0.426 110 D N 4.908 125.232 120.400 -0.125 0.000 2.704 110 D HA -0.200 4.427 4.640 -0.021 0.000 0.232 110 D C 1.043 177.297 176.300 -0.078 0.000 1.183 110 D CA 1.071 55.028 54.000 -0.072 0.000 0.647 110 D CB -0.495 40.290 40.800 -0.025 0.000 1.013 110 D HN 0.939 nan 8.370 nan 0.000 0.415 111 K N -2.839 117.507 120.400 -0.091 0.000 3.426 111 K HA -0.290 4.017 4.320 -0.021 0.000 0.315 111 K C 0.626 177.152 176.600 -0.124 0.000 1.293 111 K CA 1.344 57.577 56.287 -0.089 0.000 0.955 111 K CB -1.093 31.368 32.500 -0.065 0.000 1.238 111 K HN 0.505 nan 8.250 nan 0.000 0.441 112 K N 2.489 122.788 120.400 -0.168 0.000 2.276 112 K HA 0.151 4.458 4.320 -0.021 0.000 0.283 112 K C -0.436 175.970 176.600 -0.324 0.000 1.044 112 K CA -0.142 55.989 56.287 -0.260 0.000 0.944 112 K CB 0.639 32.933 32.500 -0.342 0.000 1.012 112 K HN -0.011 nan 8.250 nan 0.000 0.472 113 K N 3.220 123.429 120.400 -0.319 0.000 2.143 113 K HA 0.180 4.488 4.320 -0.021 0.000 0.272 113 K C -0.835 175.532 176.600 -0.388 0.000 1.001 113 K CA -0.512 55.596 56.287 -0.298 0.000 0.915 113 K CB 0.802 33.131 32.500 -0.285 0.000 1.047 113 K HN 0.397 nan 8.250 nan 0.000 0.458 114 Y N -0.291 119.908 120.300 -0.169 0.000 2.545 114 Y HA 0.234 4.771 4.550 -0.022 0.000 0.324 114 Y C 1.297 177.186 175.900 -0.018 0.000 1.220 114 Y CA -0.313 57.740 58.100 -0.077 0.000 1.290 114 Y CB 1.193 39.651 38.460 -0.003 0.000 1.355 114 Y HN 0.716 nan 8.280 nan 0.000 0.516 115 A N 0.648 123.601 122.820 0.222 0.000 2.014 115 A HA 0.411 4.718 4.320 -0.021 0.000 0.218 115 A C 0.688 178.413 177.584 0.234 0.000 1.163 115 A CA 1.518 53.648 52.037 0.155 0.000 0.652 115 A CB -0.509 18.564 19.000 0.121 0.000 0.808 115 A HN 0.752 nan 8.150 nan 0.000 0.449 116 A N -1.664 121.345 122.820 0.315 0.000 2.566 116 A HA 0.647 4.955 4.320 -0.021 0.000 0.290 116 A C -1.084 176.761 177.584 0.434 0.000 1.071 116 A CA -0.240 52.053 52.037 0.426 0.000 0.658 116 A CB 0.649 19.948 19.000 0.498 0.000 1.285 116 A HN 0.213 nan 8.150 nan 0.000 0.427 117 E N 0.094 120.563 120.200 0.449 0.000 2.278 117 E HA 0.507 4.845 4.350 -0.021 0.000 0.272 117 E C -2.000 174.676 176.600 0.127 0.000 0.890 117 E CA -0.667 55.893 56.400 0.268 0.000 0.770 117 E CB 1.736 31.555 29.700 0.199 0.000 1.212 117 E HN 0.767 nan 8.360 nan 0.000 0.415 118 L N 4.816 126.040 121.223 0.003 0.000 2.275 118 L HA 0.401 4.729 4.340 -0.021 0.000 0.288 118 L C -1.450 175.317 176.870 -0.172 0.000 1.046 118 L CA -0.041 54.612 54.840 -0.311 0.000 0.805 118 L CB 0.809 42.696 42.059 -0.287 0.000 1.193 118 L HN 0.622 nan 8.230 nan 0.000 0.426 119 H N 5.572 124.472 119.070 -0.284 0.000 2.587 119 H HA 0.461 5.004 4.556 -0.022 0.000 0.325 119 H C -1.025 174.176 175.328 -0.212 0.000 1.012 119 H CA -0.863 55.076 56.048 -0.182 0.000 1.213 119 H CB 1.382 31.020 29.762 -0.207 0.000 1.431 119 H HN 0.498 nan 8.280 nan 0.000 0.492 120 L N 4.732 125.989 121.223 0.057 0.000 2.262 120 L HA 0.248 4.575 4.340 -0.021 0.000 0.288 120 L C -0.437 176.432 176.870 -0.001 0.000 1.035 120 L CA -0.596 54.262 54.840 0.031 0.000 0.820 120 L CB 1.097 43.212 42.059 0.092 0.000 1.204 120 L HN 0.367 nan 8.230 nan 0.000 0.424 121 V N 2.983 122.863 119.914 -0.056 0.000 2.407 121 V HA 0.367 4.475 4.120 -0.021 0.000 0.278 121 V C -0.460 175.607 176.094 -0.045 0.000 1.037 121 V CA -0.573 61.754 62.300 0.046 0.000 0.900 121 V CB 0.866 32.797 31.823 0.179 0.000 0.983 121 V HN 0.636 nan 8.190 nan 0.000 0.459 122 H N 3.382 122.560 119.070 0.179 0.000 2.768 122 H HA 0.656 5.201 4.556 -0.018 0.000 0.371 122 H C -0.776 174.800 175.328 0.413 0.000 1.151 122 H CA -0.723 55.463 56.048 0.231 0.000 1.165 122 H CB 1.602 31.444 29.762 0.134 0.000 1.722 122 H HN 0.781 nan 8.280 nan 0.000 0.543 123 W N 1.105 122.636 121.300 0.384 0.000 2.844 123 W HA 0.440 5.088 4.660 -0.021 0.000 0.340 123 W C -0.828 175.699 176.519 0.014 0.000 1.093 123 W CA -0.894 56.599 57.345 0.248 0.000 1.212 123 W CB 1.093 30.697 29.460 0.240 0.000 1.422 123 W HN 0.455 nan 8.180 nan 0.000 0.515 124 N N 2.986 121.652 118.700 -0.056 0.000 2.416 124 N HA 0.031 4.759 4.740 -0.021 0.000 0.265 124 N C 0.499 175.895 175.510 -0.190 0.000 1.195 124 N CA 0.496 53.172 53.050 -0.624 0.000 0.943 124 N CB 0.881 39.029 38.487 -0.565 0.000 1.115 124 N HN 0.528 nan 8.380 nan 0.000 0.481 128 Y N 1.620 121.974 120.300 0.089 0.000 2.457 128 Y HA 0.386 4.923 4.550 -0.021 0.000 0.263 128 Y C 1.795 177.759 175.900 0.107 0.000 1.164 128 Y CA 0.472 58.615 58.100 0.073 0.000 1.274 128 Y CB 1.077 39.556 38.460 0.030 0.000 1.097 128 Y HN 0.460 nan 8.280 nan 0.000 0.523 129 G N 0.662 109.661 108.800 0.332 0.000 2.550 129 G HA2 -0.353 3.594 3.960 -0.021 0.000 0.233 129 G HA3 -0.353 3.594 3.960 -0.021 0.000 0.233 129 G C -0.020 174.993 174.900 0.188 0.000 1.170 129 G CA 0.665 45.921 45.100 0.261 0.000 0.693 129 G HN 0.524 nan 8.290 nan 0.000 0.512 130 D N -1.971 118.361 120.400 -0.113 0.000 2.596 130 D HA 0.600 5.228 4.640 -0.021 0.000 0.262 130 D C 0.629 176.411 176.300 -0.864 0.000 1.210 130 D CA -0.370 53.286 54.000 -0.572 0.000 0.873 130 D CB 0.160 40.818 40.800 -0.237 0.000 1.408 130 D HN 0.217 nan 8.370 nan 0.000 0.441 131 F N 0.879 120.101 119.950 -1.213 0.000 2.102 131 F HA 0.074 4.591 4.527 -0.016 0.000 0.298 131 F C 2.215 177.770 175.800 -0.409 0.000 1.105 131 F CA 2.356 59.795 58.000 -0.935 0.000 1.239 131 F CB -0.418 38.115 39.000 -0.779 0.000 0.991 131 F HN 0.523 nan 8.300 nan 0.000 0.474 132 G N 0.490 109.175 108.800 -0.191 0.000 2.450 132 G HA2 -0.236 3.712 3.960 -0.021 0.000 0.220 132 G HA3 -0.236 3.712 3.960 -0.021 0.000 0.220 132 G C 1.719 176.481 174.900 -0.230 0.000 1.130 132 G CA 0.760 45.762 45.100 -0.164 0.000 0.760 132 G HN 0.226 nan 8.290 nan 0.000 0.557 133 K N 0.846 121.113 120.400 -0.221 0.000 2.076 133 K HA 0.151 4.458 4.320 -0.021 0.000 0.204 133 K C 2.890 179.310 176.600 -0.301 0.000 1.051 133 K CA 1.002 57.174 56.287 -0.191 0.000 0.949 133 K CB -0.741 31.713 32.500 -0.077 0.000 0.726 133 K HN 0.242 nan 8.250 nan 0.000 0.443 134 A N 1.834 124.476 122.820 -0.298 0.000 1.940 134 A HA -0.140 4.167 4.320 -0.021 0.000 0.219 134 A C 2.320 179.667 177.584 -0.395 0.000 1.176 134 A CA 2.015 53.877 52.037 -0.291 0.000 0.631 134 A CB -0.866 18.098 19.000 -0.061 0.000 0.814 134 A HN 0.176 nan 8.150 nan 0.000 0.446 135 V N -3.272 116.349 119.914 -0.487 0.000 3.141 135 V HA -0.089 4.019 4.120 -0.021 0.000 0.265 135 V C 1.451 177.390 176.094 -0.258 0.000 1.126 135 V CA 1.623 63.693 62.300 -0.384 0.000 1.141 135 V CB -0.663 30.914 31.823 -0.410 0.000 0.743 135 V HN 0.535 nan 8.190 nan 0.000 0.492 136 Q N 0.240 119.878 119.800 -0.270 0.000 2.246 136 Q HA 0.261 4.589 4.340 -0.021 0.000 0.202 136 Q C -0.081 175.778 176.000 -0.235 0.000 0.883 136 Q CA 0.113 55.794 55.803 -0.203 0.000 0.952 136 Q CB 0.535 29.175 28.738 -0.163 0.000 1.078 136 Q HN 0.686 nan 8.270 nan 0.000 0.493 137 Q N 0.398 120.005 119.800 -0.322 0.000 2.306 137 Q HA 0.253 4.581 4.340 -0.021 0.000 0.265 137 Q C -1.801 174.106 176.000 -0.155 0.000 1.022 137 Q CA -2.049 53.557 55.803 -0.328 0.000 0.853 137 Q CB 1.438 29.714 28.738 -0.771 0.000 1.327 137 Q HN -0.079 nan 8.270 nan 0.000 0.449 138 P HA -0.117 nan 4.420 nan 0.000 0.223 138 P C 0.080 177.400 177.300 0.033 0.000 1.151 138 P CA 1.183 64.279 63.100 -0.007 0.000 0.787 138 P CB 0.367 32.077 31.700 0.017 0.000 0.788 139 D N -1.466 118.982 120.400 0.079 0.000 2.670 139 D HA 0.157 4.784 4.640 -0.021 0.000 0.255 139 D C 1.512 177.966 176.300 0.255 0.000 1.286 139 D CA -0.528 53.576 54.000 0.173 0.000 0.830 139 D CB -0.890 40.038 40.800 0.212 0.000 1.065 139 D HN 0.011 nan 8.370 nan 0.000 0.486 140 G N 0.110 108.981 108.800 0.119 0.000 2.430 140 G HA2 0.149 4.097 3.960 -0.021 0.000 0.216 140 G HA3 0.149 4.097 3.960 -0.021 0.000 0.216 140 G C 0.604 175.647 174.900 0.238 0.000 1.146 140 G CA 0.195 45.373 45.100 0.128 0.000 0.793 140 G HN 0.274 nan 8.290 nan 0.000 0.537 141 L N -0.092 121.257 121.223 0.210 0.000 2.341 141 L HA 0.747 5.075 4.340 -0.021 0.000 0.267 141 L C -0.733 176.203 176.870 0.111 0.000 1.009 141 L CA -1.093 53.883 54.840 0.226 0.000 0.819 141 L CB 2.402 44.492 42.059 0.052 0.000 1.323 141 L HN 0.036 nan 8.230 nan 0.000 0.425 142 A N 2.090 124.931 122.820 0.035 0.000 2.353 142 A HA 0.733 5.040 4.320 -0.021 0.000 0.299 142 A C -1.120 176.339 177.584 -0.208 0.000 1.089 142 A CA -0.430 51.418 52.037 -0.316 0.000 0.736 142 A CB 1.630 20.181 19.000 -0.748 0.000 1.195 142 A HN 0.340 nan 8.150 nan 0.000 0.447 143 V N 3.342 122.971 119.914 -0.476 0.000 2.448 143 V HA 0.362 4.470 4.120 -0.021 0.000 0.295 143 V C -0.523 175.400 176.094 -0.284 0.000 1.025 143 V CA -0.553 61.480 62.300 -0.444 0.000 0.859 143 V CB 1.417 32.603 31.823 -1.061 0.000 0.988 143 V HN 0.806 nan 8.190 nan 0.000 0.431 144 L N 4.897 126.097 121.223 -0.039 0.000 2.281 144 L HA 0.727 5.054 4.340 -0.021 0.000 0.285 144 L C 0.656 177.602 176.870 0.128 0.000 1.074 144 L CA 0.515 55.367 54.840 0.020 0.000 0.817 144 L CB 0.809 42.898 42.059 0.050 0.000 1.168 144 L HN 0.740 nan 8.230 nan 0.000 0.434 145 G N 6.224 115.124 108.800 0.166 0.000 2.417 145 G HA2 0.645 4.593 3.960 -0.021 0.000 0.320 145 G HA3 0.645 4.593 3.960 -0.021 0.000 0.320 145 G C -0.976 173.878 174.900 -0.077 0.000 1.204 145 G CA -0.363 44.862 45.100 0.210 0.000 0.923 145 G HN 0.544 nan 8.290 nan 0.000 0.466 146 I N 1.718 122.226 120.570 -0.104 0.000 2.466 146 I HA 0.336 4.494 4.170 -0.021 0.000 0.289 146 I C -0.794 175.230 176.117 -0.156 0.000 1.026 146 I CA -0.696 60.514 61.300 -0.150 0.000 1.078 146 I CB 2.084 40.062 38.000 -0.038 0.000 1.249 146 I HN 0.256 nan 8.210 nan 0.000 0.429 147 F N 5.988 125.905 119.950 -0.054 0.000 2.429 147 F HA 0.368 4.883 4.527 -0.021 0.000 0.348 147 F C -0.054 175.670 175.800 -0.126 0.000 1.109 147 F CA -0.349 57.528 58.000 -0.204 0.000 1.232 147 F CB 0.595 39.133 39.000 -0.770 0.000 1.157 147 F HN 0.141 nan 8.300 nan 0.000 0.564 148 L N 3.843 125.195 121.223 0.215 0.000 2.313 148 L HA 0.427 4.754 4.340 -0.021 0.000 0.283 148 L C -0.227 176.784 176.870 0.235 0.000 1.013 148 L CA -0.613 54.343 54.840 0.195 0.000 0.816 148 L CB 1.484 43.676 42.059 0.223 0.000 1.236 148 L HN 0.584 nan 8.230 nan 0.000 0.419 149 K N 2.081 122.599 120.400 0.197 0.000 2.281 149 K HA 0.791 5.098 4.320 -0.021 0.000 0.242 149 K C -1.145 175.518 176.600 0.105 0.000 0.971 149 K CA -0.919 55.503 56.287 0.226 0.000 0.834 149 K CB 1.994 34.663 32.500 0.281 0.000 1.181 149 K HN 0.161 nan 8.250 nan 0.000 0.435 150 V N 1.677 121.633 119.914 0.069 0.000 2.461 150 V HA 0.475 4.583 4.120 -0.021 0.000 0.275 150 V C 0.518 176.624 176.094 0.020 0.000 1.047 150 V CA 0.627 62.939 62.300 0.020 0.000 0.955 150 V CB 0.446 32.270 31.823 0.001 0.000 0.988 150 V HN 1.102 nan 8.190 nan 0.000 0.471 151 G N 3.640 112.446 108.800 0.010 0.000 3.078 151 G HA2 0.301 4.249 3.960 -0.021 0.000 0.131 151 G HA3 0.301 4.249 3.960 -0.021 0.000 0.131 151 G C -0.203 174.698 174.900 0.002 0.000 1.219 151 G CA 0.264 45.370 45.100 0.011 0.000 1.319 151 G HN 0.734 nan 8.290 nan 0.000 0.653 152 S N 0.573 116.277 115.700 0.007 0.000 2.601 152 S HA 0.666 5.123 4.470 -0.021 0.000 0.271 152 S C 0.554 175.155 174.600 0.001 0.000 1.305 152 S CA 0.252 58.454 58.200 0.003 0.000 1.022 152 S CB 1.451 64.656 63.200 0.008 0.000 0.940 152 S HN 1.661 nan 8.310 nan 0.000 0.525 153 A N 1.128 123.946 122.820 -0.003 0.000 2.520 153 A HA 0.356 4.664 4.320 -0.021 0.000 0.235 153 A C 0.317 177.909 177.584 0.014 0.000 1.065 153 A CA -0.207 51.828 52.037 -0.004 0.000 0.764 153 A CB -0.178 18.821 19.000 -0.002 0.000 1.002 153 A HN 0.752 nan 8.150 nan 0.000 0.502 154 K N 3.241 123.655 120.400 0.022 0.000 2.292 154 K HA 0.389 4.697 4.320 -0.021 0.000 0.270 154 K C -1.920 174.721 176.600 0.067 0.000 1.062 154 K CA -2.123 54.195 56.287 0.051 0.000 0.916 154 K CB 1.086 33.630 32.500 0.074 0.000 1.166 154 K HN 0.354 nan 8.250 nan 0.000 0.458 155 P HA -0.103 nan 4.420 nan 0.000 0.217 155 P C 1.041 178.403 177.300 0.104 0.000 1.150 155 P CA 1.088 64.228 63.100 0.066 0.000 0.832 155 P CB 0.168 31.895 31.700 0.046 0.000 0.787 156 G N -0.040 108.826 108.800 0.111 0.000 2.498 156 G HA2 -0.196 3.751 3.960 -0.021 0.000 0.219 156 G HA3 -0.196 3.751 3.960 -0.021 0.000 0.219 156 G C 1.353 176.437 174.900 0.306 0.000 1.119 156 G CA 0.321 45.510 45.100 0.149 0.000 0.766 156 G HN 0.295 nan 8.290 nan 0.000 0.552 157 L N -0.498 120.885 121.223 0.267 0.000 2.529 157 L HA 0.341 4.669 4.340 -0.021 0.000 0.223 157 L C 2.393 179.424 176.870 0.268 0.000 1.113 157 L CA 0.866 55.905 54.840 0.331 0.000 0.861 157 L CB 0.180 42.385 42.059 0.242 0.000 1.012 157 L HN 0.148 nan 8.230 nan 0.000 0.461 158 Q N 0.217 120.137 119.800 0.201 0.000 2.170 158 Q HA -0.198 4.130 4.340 -0.021 0.000 0.203 158 Q C 2.080 178.183 176.000 0.171 0.000 0.976 158 Q CA 1.667 57.553 55.803 0.139 0.000 0.858 158 Q CB -0.067 28.728 28.738 0.095 0.000 0.907 158 Q HN 0.446 nan 8.270 nan 0.000 0.433 159 K N -0.998 119.566 120.400 0.272 0.000 2.103 159 K HA -0.124 4.184 4.320 -0.021 0.000 0.207 159 K C 1.888 178.677 176.600 0.316 0.000 1.048 159 K CA 1.442 57.920 56.287 0.318 0.000 0.930 159 K CB -0.074 32.698 32.500 0.454 0.000 0.716 159 K HN 0.097 nan 8.250 nan 0.000 0.444 160 V N 0.666 120.731 119.914 0.251 0.000 2.307 160 V HA -0.219 3.888 4.120 -0.021 0.000 0.245 160 V C 2.249 178.263 176.094 -0.134 0.000 1.045 160 V CA 1.444 63.721 62.300 -0.038 0.000 1.024 160 V CB -0.283 31.560 31.823 0.034 0.000 0.651 160 V HN 0.084 nan 8.190 nan 0.000 0.449 161 V N 0.243 120.148 119.914 -0.016 0.000 2.332 161 V HA -0.285 3.823 4.120 -0.021 0.000 0.248 161 V C 2.235 178.279 176.094 -0.083 0.000 1.055 161 V CA 2.267 64.534 62.300 -0.054 0.000 1.038 161 V CB -0.658 31.166 31.823 0.002 0.000 0.651 161 V HN 0.575 nan 8.190 nan 0.000 0.450 162 D N -0.773 119.614 120.400 -0.022 0.000 2.269 162 D HA -0.085 4.542 4.640 -0.021 0.000 0.208 162 D C 1.864 178.133 176.300 -0.051 0.000 0.963 162 D CA 0.990 54.978 54.000 -0.020 0.000 0.864 162 D CB 0.145 40.962 40.800 0.029 0.000 0.936 162 D HN 0.379 nan 8.370 nan 0.000 0.505 163 V N 0.555 120.416 119.914 -0.088 0.000 3.541 163 V HA 0.015 4.122 4.120 -0.021 0.000 0.267 163 V C 1.947 177.910 176.094 -0.218 0.000 1.213 163 V CA 0.334 62.562 62.300 -0.120 0.000 1.149 163 V CB -0.231 31.527 31.823 -0.108 0.000 0.822 163 V HN 0.121 nan 8.190 nan 0.000 0.462 164 L N -0.414 120.640 121.223 -0.283 0.000 2.131 164 L HA -0.113 4.215 4.340 -0.021 0.000 0.210 164 L C 2.221 178.963 176.870 -0.212 0.000 1.092 164 L CA 1.562 56.193 54.840 -0.350 0.000 0.759 164 L CB -0.658 41.150 42.059 -0.418 0.000 0.903 164 L HN 0.302 nan 8.230 nan 0.000 0.435 165 D N -0.135 120.178 120.400 -0.145 0.000 2.221 165 D HA -0.148 4.479 4.640 -0.021 0.000 0.204 165 D C 2.286 178.535 176.300 -0.085 0.000 0.982 165 D CA 1.522 55.465 54.000 -0.096 0.000 0.857 165 D CB 0.069 40.829 40.800 -0.067 0.000 0.934 165 D HN 0.338 nan 8.370 nan 0.000 0.475 166 S N -0.263 115.380 115.700 -0.095 0.000 2.562 166 S HA -0.019 4.438 4.470 -0.021 0.000 0.221 166 S C 1.295 175.845 174.600 -0.083 0.000 0.975 166 S CA -0.169 57.987 58.200 -0.074 0.000 0.918 166 S CB -0.444 62.720 63.200 -0.060 0.000 0.772 166 S HN 0.411 nan 8.310 nan 0.000 0.531 167 I N -2.241 118.260 120.570 -0.115 0.000 3.061 167 I HA 0.515 4.673 4.170 -0.021 0.000 0.341 167 I C 0.916 176.982 176.117 -0.085 0.000 1.457 167 I CA -0.749 60.491 61.300 -0.101 0.000 0.921 167 I CB 0.549 38.468 38.000 -0.135 0.000 1.845 167 I HN -0.069 nan 8.210 nan 0.000 0.535 168 K N 1.521 121.880 120.400 -0.069 0.000 2.147 168 K HA -0.026 4.282 4.320 -0.021 0.000 0.205 168 K C 0.710 177.295 176.600 -0.026 0.000 1.049 168 K CA 1.784 58.039 56.287 -0.053 0.000 0.936 168 K CB 0.141 32.616 32.500 -0.042 0.000 0.722 168 K HN 0.712 nan 8.250 nan 0.000 0.446 169 T N -1.708 112.834 114.554 -0.020 0.000 2.940 169 T HA 0.242 4.580 4.350 -0.021 0.000 0.288 169 T C -0.649 174.049 174.700 -0.003 0.000 1.045 169 T CA -1.106 60.991 62.100 -0.004 0.000 1.018 169 T CB 1.801 70.666 68.868 -0.004 0.000 1.151 169 T HN 0.054 nan 8.240 nan 0.000 0.529 170 K N 0.033 120.435 120.400 0.003 0.000 2.484 170 K HA 0.330 4.637 4.320 -0.021 0.000 0.280 170 K C 1.369 177.961 176.600 -0.013 0.000 1.013 170 K CA 1.204 57.488 56.287 -0.006 0.000 1.029 170 K CB -0.627 31.860 32.500 -0.022 0.000 0.902 170 K HN 1.108 nan 8.250 nan 0.000 0.481 171 G N 3.057 111.850 108.800 -0.011 0.000 2.234 171 G HA2 -0.199 3.748 3.960 -0.021 0.000 0.235 171 G HA3 -0.199 3.748 3.960 -0.021 0.000 0.235 171 G C -0.310 174.580 174.900 -0.017 0.000 0.997 171 G CA -0.191 44.900 45.100 -0.014 0.000 0.623 171 G HN 0.544 nan 8.290 nan 0.000 0.514 172 K N 1.540 121.929 120.400 -0.019 0.000 2.298 172 K HA 0.576 4.884 4.320 -0.021 0.000 0.280 172 K C 0.497 177.076 176.600 -0.035 0.000 1.032 172 K CA 0.644 56.914 56.287 -0.028 0.000 0.958 172 K CB 1.447 33.926 32.500 -0.035 0.000 0.978 172 K HN 0.818 nan 8.250 nan 0.000 0.472 173 S N -0.095 115.582 115.700 -0.038 0.000 2.595 173 S HA 0.860 5.317 4.470 -0.021 0.000 0.281 173 S C -1.160 173.413 174.600 -0.045 0.000 1.117 173 S CA -0.972 57.200 58.200 -0.046 0.000 0.873 173 S CB 2.224 65.403 63.200 -0.036 0.000 1.108 173 S HN 0.591 nan 8.310 nan 0.000 0.477 174 A N 1.213 124.003 122.820 -0.050 0.000 2.486 174 A HA 0.671 4.979 4.320 -0.021 0.000 0.300 174 A C -1.174 176.420 177.584 0.017 0.000 1.048 174 A CA -0.864 51.160 52.037 -0.022 0.000 0.696 174 A CB 0.873 19.853 19.000 -0.034 0.000 1.278 174 A HN 0.828 nan 8.150 nan 0.000 0.405 175 D N 0.665 121.085 120.400 0.034 0.000 2.525 175 D HA 0.199 4.827 4.640 -0.021 0.000 0.235 175 D C -1.089 175.301 176.300 0.149 0.000 1.137 175 D CA 1.424 55.456 54.000 0.055 0.000 0.868 175 D CB 0.515 41.332 40.800 0.028 0.000 1.180 175 D HN 0.341 nan 8.370 nan 0.000 0.465 176 F N 1.967 121.868 119.950 -0.082 0.000 2.872 176 F HA 0.090 4.611 4.527 -0.010 0.000 0.365 176 F C -0.134 175.625 175.800 -0.067 0.000 1.296 176 F CA -0.588 57.361 58.000 -0.085 0.000 1.199 176 F CB 0.540 39.451 39.000 -0.148 0.000 1.687 176 F HN 0.107 nan 8.300 nan 0.000 0.604 177 T N -0.958 113.479 114.554 -0.194 0.000 2.927 177 T HA 0.365 4.703 4.350 -0.021 0.000 0.281 177 T C 0.409 174.988 174.700 -0.203 0.000 0.998 177 T CA -0.263 61.740 62.100 -0.161 0.000 1.019 177 T CB 1.291 70.113 68.868 -0.077 0.000 1.061 177 T HN 0.505 nan 8.240 nan 0.000 0.518 178 N N -1.259 117.381 118.700 -0.101 0.000 2.741 178 N HA -0.183 4.545 4.740 -0.021 0.000 0.250 178 N C -0.982 174.493 175.510 -0.058 0.000 1.115 178 N CA 0.495 53.509 53.050 -0.060 0.000 0.724 178 N CB -1.771 36.679 38.487 -0.062 0.000 1.090 178 N HN 0.649 nan 8.380 nan 0.000 0.558 179 F N 1.573 121.396 119.950 -0.211 0.000 2.410 179 F HA 0.329 4.848 4.527 -0.013 0.000 0.348 179 F C 0.289 176.164 175.800 0.125 0.000 1.106 179 F CA -0.926 57.012 58.000 -0.103 0.000 1.163 179 F CB 0.756 39.664 39.000 -0.153 0.000 1.129 179 F HN -0.022 nan 8.300 nan 0.000 0.516 180 D N 8.472 128.479 120.400 -0.655 0.000 2.427 180 D HA 0.282 4.909 4.640 -0.021 0.000 0.226 180 D C -1.890 174.130 176.300 -0.467 0.000 1.076 180 D CA -2.547 51.250 54.000 -0.338 0.000 0.849 180 D CB 1.618 42.287 40.800 -0.220 0.000 1.052 180 D HN 0.299 nan 8.370 nan 0.000 0.515 181 P HA -0.023 nan 4.420 nan 0.000 0.242 181 P C 1.005 178.326 177.300 0.034 0.000 1.197 181 P CA 0.177 63.287 63.100 0.018 0.000 0.765 181 P CB 0.428 32.120 31.700 -0.013 0.000 0.936 182 R N 0.045 120.578 120.500 0.055 0.000 2.159 182 R HA -0.053 4.275 4.340 -0.021 0.000 0.237 182 R C 2.461 178.771 176.300 0.016 0.000 1.131 182 R CA 1.392 57.540 56.100 0.080 0.000 0.982 182 R CB -1.072 29.258 30.300 0.050 0.000 0.868 182 R HN 0.241 nan 8.270 nan 0.000 0.453 183 G N 0.360 109.135 108.800 -0.042 0.000 2.625 183 G HA2 -0.130 3.818 3.960 -0.021 0.000 0.214 183 G HA3 -0.130 3.818 3.960 -0.021 0.000 0.214 183 G C 1.128 176.058 174.900 0.050 0.000 1.132 183 G CA 0.243 45.334 45.100 -0.015 0.000 0.782 183 G HN 0.197 nan 8.290 nan 0.000 0.538 184 L N -0.163 121.096 121.223 0.060 0.000 2.693 184 L HA 0.396 4.724 4.340 -0.021 0.000 0.235 184 L C 0.493 177.393 176.870 0.050 0.000 1.127 184 L CA -0.255 54.634 54.840 0.081 0.000 0.914 184 L CB 0.134 42.224 42.059 0.050 0.000 1.193 184 L HN 0.051 nan 8.230 nan 0.000 0.502 185 L N 1.075 122.320 121.223 0.036 0.000 2.379 185 L HA 0.385 4.713 4.340 -0.021 0.000 0.269 185 L C -1.877 174.999 176.870 0.009 0.000 1.084 185 L CA -1.874 52.976 54.840 0.017 0.000 0.802 185 L CB 0.577 42.637 42.059 0.001 0.000 1.175 185 L HN -0.155 nan 8.230 nan 0.000 0.448 186 P HA 0.053 nan 4.420 nan 0.000 0.277 186 P C 0.176 177.463 177.300 -0.022 0.000 1.271 186 P CA -0.445 62.650 63.100 -0.008 0.000 0.795 186 P CB 0.807 32.497 31.700 -0.016 0.000 1.101 187 E N -0.124 120.060 120.200 -0.026 0.000 2.047 187 E HA -0.091 4.247 4.350 -0.021 0.000 0.191 187 E C 0.463 177.034 176.600 -0.048 0.000 0.987 187 E CA 0.721 57.101 56.400 -0.033 0.000 0.799 187 E CB -0.042 29.639 29.700 -0.031 0.000 0.752 187 E HN 0.390 nan 8.360 nan 0.000 0.449 188 S N -0.461 115.202 115.700 -0.063 0.000 2.541 188 S HA 0.279 4.737 4.470 -0.021 0.000 0.283 188 S C 0.327 174.879 174.600 -0.079 0.000 1.196 188 S CA -0.757 57.393 58.200 -0.083 0.000 1.062 188 S CB 1.180 64.305 63.200 -0.125 0.000 1.009 188 S HN 0.310 nan 8.310 nan 0.000 0.502 189 L N 2.783 123.970 121.223 -0.061 0.000 2.872 189 L HA 0.326 4.653 4.340 -0.021 0.000 0.245 189 L C -0.229 176.668 176.870 0.046 0.000 1.211 189 L CA -0.349 54.477 54.840 -0.023 0.000 1.013 189 L CB -0.153 41.890 42.059 -0.027 0.000 1.326 189 L HN 0.563 nan 8.230 nan 0.000 0.525 190 D N 1.134 121.488 120.400 -0.077 0.000 2.423 190 D HA 0.228 4.855 4.640 -0.021 0.000 0.238 190 D C -0.421 175.829 176.300 -0.083 0.000 1.142 190 D CA 0.753 54.668 54.000 -0.142 0.000 0.884 190 D CB 0.651 41.146 40.800 -0.508 0.000 1.199 190 D HN 0.144 nan 8.370 nan 0.000 0.438 191 Y N -2.009 118.242 120.300 -0.081 0.000 2.638 191 Y HA 0.578 5.116 4.550 -0.020 0.000 0.335 191 Y C -1.464 174.419 175.900 -0.029 0.000 1.155 191 Y CA -1.473 56.578 58.100 -0.082 0.000 1.046 191 Y CB 0.957 39.416 38.460 -0.001 0.000 1.303 191 Y HN 0.231 nan 8.280 nan 0.000 0.460 192 W N 0.951 122.497 121.300 0.411 0.000 2.570 192 W HA 0.642 5.289 4.660 -0.022 0.000 0.337 192 W C -0.620 176.147 176.519 0.414 0.000 1.067 192 W CA -0.717 56.815 57.345 0.313 0.000 1.229 192 W CB 2.245 31.863 29.460 0.263 0.000 1.355 192 W HN 0.717 nan 8.180 nan 0.000 0.555 193 T N 2.436 117.346 114.554 0.593 0.000 2.916 193 T HA 0.650 4.987 4.350 -0.021 0.000 0.305 193 T C -1.720 173.246 174.700 0.444 0.000 1.119 193 T CA -0.249 62.125 62.100 0.457 0.000 1.008 193 T CB 1.330 70.422 68.868 0.373 0.000 1.129 193 T HN 0.314 nan 8.240 nan 0.000 0.480 194 Y N 1.746 122.192 120.300 0.245 0.000 2.624 194 Y HA 0.774 5.311 4.550 -0.021 0.000 0.334 194 Y C -3.282 172.756 175.900 0.229 0.000 1.155 194 Y CA -2.737 55.483 58.100 0.199 0.000 1.046 194 Y CB 0.651 39.211 38.460 0.167 0.000 1.316 194 Y HN 0.382 nan 8.280 nan 0.000 0.457 195 P HA 0.514 nan 4.420 nan 0.000 0.286 195 P C -0.359 177.035 177.300 0.157 0.000 1.269 195 P CA 0.413 63.561 63.100 0.080 0.000 0.787 195 P CB 1.768 33.543 31.700 0.126 0.000 0.920 196 G N 1.481 110.366 108.800 0.142 0.000 2.896 196 G HA2 0.627 4.575 3.960 -0.021 0.000 0.247 196 G HA3 0.627 4.575 3.960 -0.021 0.000 0.247 196 G C -1.066 174.010 174.900 0.294 0.000 1.187 196 G CA -0.364 44.930 45.100 0.324 0.000 0.837 196 G HN 0.624 nan 8.290 nan 0.000 0.559 197 S N -1.279 114.665 115.700 0.406 0.000 2.704 197 S HA 0.725 5.182 4.470 -0.021 0.000 0.296 197 S C -0.315 174.509 174.600 0.374 0.000 1.138 197 S CA -0.748 57.621 58.200 0.281 0.000 0.875 197 S CB 1.136 64.447 63.200 0.184 0.000 1.151 197 S HN 0.675 nan 8.310 nan 0.000 0.500 198 L N 1.571 122.909 121.223 0.192 0.000 2.506 198 L HA 0.197 4.525 4.340 -0.021 0.000 0.281 198 L C 1.764 178.758 176.870 0.206 0.000 1.228 198 L CA 0.178 55.131 54.840 0.189 0.000 0.850 198 L CB 0.220 42.309 42.059 0.049 0.000 1.110 198 L HN 1.083 nan 8.230 nan 0.000 0.496 199 T N -3.581 111.139 114.554 0.277 0.000 3.069 199 T HA 0.081 4.419 4.350 -0.021 0.000 0.252 199 T C 0.569 175.380 174.700 0.185 0.000 1.053 199 T CA 0.153 62.400 62.100 0.244 0.000 0.964 199 T CB -0.164 68.864 68.868 0.266 0.000 1.005 199 T HN 0.744 nan 8.240 nan 0.000 0.532 200 T N -0.756 113.771 114.554 -0.045 0.000 2.930 200 T HA 0.650 4.987 4.350 -0.021 0.000 0.290 200 T C -3.328 170.824 174.700 -0.914 0.000 1.052 200 T CA -2.541 59.206 62.100 -0.589 0.000 1.017 200 T CB 1.581 70.134 68.868 -0.525 0.000 1.137 200 T HN -0.217 nan 8.240 nan 0.000 0.511 201 P HA 0.139 nan 4.420 nan 0.000 0.264 201 P C -1.797 174.904 177.300 -0.999 0.000 1.183 201 P CA -0.942 61.115 63.100 -1.737 0.000 0.763 201 P CB 0.063 30.035 31.700 -2.880 0.000 0.807 202 P HA 0.155 nan 4.420 nan 0.000 0.256 202 P C 0.129 177.172 177.300 -0.427 0.000 1.384 202 P CA 0.074 62.767 63.100 -0.679 0.000 0.879 202 P CB -0.041 31.532 31.700 -0.211 0.000 1.403 203 L N -2.811 118.193 121.223 -0.366 0.000 4.232 203 L HA -0.209 4.119 4.340 -0.021 0.000 0.415 203 L C 0.342 177.179 176.870 -0.055 0.000 1.168 203 L CA 0.083 54.821 54.840 -0.171 0.000 0.966 203 L CB -2.252 39.714 42.059 -0.154 0.000 2.052 203 L HN 0.091 nan 8.230 nan 0.000 0.887 204 L N 0.923 122.109 121.223 -0.062 0.000 2.514 204 L HA -0.009 4.319 4.340 -0.021 0.000 0.280 204 L C 1.255 178.128 176.870 0.004 0.000 1.223 204 L CA 0.518 55.340 54.840 -0.030 0.000 0.864 204 L CB 0.144 42.167 42.059 -0.059 0.000 1.118 204 L HN 0.152 nan 8.230 nan 0.000 0.494 205 E N 2.449 122.658 120.200 0.015 0.000 2.122 205 E HA 0.080 4.418 4.350 -0.021 0.000 0.288 205 E C 0.175 176.784 176.600 0.015 0.000 1.260 205 E CA -0.236 56.189 56.400 0.041 0.000 1.344 205 E CB 0.065 29.796 29.700 0.052 0.000 1.337 205 E HN 0.715 nan 8.360 nan 0.000 0.484 206 C N -1.301 117.995 119.300 -0.006 0.000 3.240 206 C HA 0.427 4.875 4.460 -0.021 0.000 0.271 206 C C 0.379 175.346 174.990 -0.040 0.000 1.534 206 C CA -0.653 58.342 59.018 -0.038 0.000 1.796 206 C CB -0.985 26.701 27.740 -0.091 0.000 2.892 206 C HN 0.138 nan 8.230 nan 0.000 0.566 207 V N 1.877 121.761 119.914 -0.049 0.000 2.495 207 V HA 0.462 4.570 4.120 -0.021 0.000 0.298 207 V C 0.091 176.069 176.094 -0.194 0.000 1.031 207 V CA 0.278 62.466 62.300 -0.186 0.000 0.871 207 V CB 1.891 33.487 31.823 -0.379 0.000 0.988 207 V HN 0.433 nan 8.190 nan 0.000 0.432 208 T N 4.491 118.901 114.554 -0.239 0.000 2.727 208 T HA 0.269 4.607 4.350 -0.021 0.000 0.298 208 T C -0.478 173.999 174.700 -0.371 0.000 0.942 208 T CA 0.009 61.971 62.100 -0.230 0.000 0.997 208 T CB 0.003 68.750 68.868 -0.201 0.000 0.917 208 T HN 0.554 nan 8.240 nan 0.000 0.487 209 W N 3.589 124.677 121.300 -0.354 0.000 2.287 209 W HA 0.530 5.175 4.660 -0.025 0.000 0.313 209 W C 0.048 176.444 176.519 -0.205 0.000 1.267 209 W CA -0.758 56.382 57.345 -0.342 0.000 1.201 209 W CB 0.523 29.606 29.460 -0.628 0.000 1.196 209 W HN 0.459 nan 8.180 nan 0.000 0.536 210 I N 4.710 125.326 120.570 0.077 0.000 2.448 210 I HA 0.217 4.375 4.170 -0.021 0.000 0.281 210 I C -0.795 175.405 176.117 0.137 0.000 1.027 210 I CA -0.882 60.441 61.300 0.039 0.000 1.111 210 I CB 0.888 38.745 38.000 -0.239 0.000 1.236 210 I HN -0.083 nan 8.210 nan 0.000 0.452 211 V N 7.014 127.083 119.914 0.259 0.000 2.370 211 V HA 0.383 4.491 4.120 -0.021 0.000 0.283 211 V C 0.316 176.562 176.094 0.253 0.000 1.023 211 V CA -0.606 61.806 62.300 0.186 0.000 0.857 211 V CB 1.794 33.711 31.823 0.156 0.000 0.985 211 V HN 0.497 nan 8.190 nan 0.000 0.443 212 L N 4.386 125.657 121.223 0.080 0.000 2.380 212 L HA 0.300 4.628 4.340 -0.021 0.000 0.273 212 L C 1.657 178.583 176.870 0.093 0.000 1.138 212 L CA -0.068 54.804 54.840 0.054 0.000 0.832 212 L CB 0.631 42.685 42.059 -0.008 0.000 1.124 212 L HN 0.712 nan 8.230 nan 0.000 0.454 213 K N 2.356 122.666 120.400 -0.150 0.000 2.097 213 K HA -0.105 4.203 4.320 -0.021 0.000 0.205 213 K C 0.675 177.273 176.600 -0.003 0.000 1.050 213 K CA 0.996 57.134 56.287 -0.249 0.000 0.938 213 K CB 0.251 32.256 32.500 -0.824 0.000 0.718 213 K HN 0.635 nan 8.250 nan 0.000 0.442 214 E N 1.841 122.005 120.200 -0.061 0.000 2.167 214 E HA 0.184 4.522 4.350 -0.021 0.000 0.284 214 E C -2.452 174.165 176.600 0.029 0.000 1.016 214 E CA -2.740 53.647 56.400 -0.022 0.000 0.817 214 E CB 1.141 30.800 29.700 -0.069 0.000 1.080 214 E HN 0.052 nan 8.360 nan 0.000 0.397 215 P HA 0.160 nan 4.420 nan 0.000 0.274 215 P C -0.516 176.805 177.300 0.034 0.000 1.246 215 P CA -0.212 62.896 63.100 0.014 0.000 0.795 215 P CB 0.504 32.166 31.700 -0.063 0.000 1.006 216 I N -2.222 118.379 120.570 0.051 0.000 2.707 216 I HA 0.678 4.836 4.170 -0.021 0.000 0.309 216 I C -0.099 176.060 176.117 0.070 0.000 1.001 216 I CA -0.887 60.448 61.300 0.060 0.000 1.129 216 I CB 1.955 40.000 38.000 0.074 0.000 1.308 216 I HN 0.239 nan 8.210 nan 0.000 0.466 217 S N 3.981 119.716 115.700 0.058 0.000 2.549 217 S HA 0.847 5.305 4.470 -0.021 0.000 0.297 217 S C -0.315 174.306 174.600 0.034 0.000 1.115 217 S CA -0.485 57.746 58.200 0.052 0.000 1.059 217 S CB 1.738 64.964 63.200 0.043 0.000 1.046 217 S HN 1.034 nan 8.310 nan 0.000 0.506 218 V N -0.387 119.533 119.914 0.010 0.000 3.141 218 V HA 0.909 5.016 4.120 -0.021 0.000 0.312 218 V C 0.034 176.097 176.094 -0.053 0.000 1.157 218 V CA -0.715 61.565 62.300 -0.034 0.000 1.041 218 V CB 1.256 33.021 31.823 -0.096 0.000 1.071 218 V HN 1.215 nan 8.190 nan 0.000 0.441 219 S N 0.390 116.046 115.700 -0.072 0.000 2.632 219 S HA 0.323 4.780 4.470 -0.021 0.000 0.271 219 S C 1.389 175.930 174.600 -0.099 0.000 1.260 219 S CA 0.373 58.533 58.200 -0.066 0.000 1.010 219 S CB 1.237 64.407 63.200 -0.051 0.000 0.965 219 S HN 1.599 nan 8.310 nan 0.000 0.534 220 S N 1.048 116.705 115.700 -0.071 0.000 2.374 220 S HA -0.211 4.247 4.470 -0.021 0.000 0.227 220 S C 1.529 176.070 174.600 -0.098 0.000 1.037 220 S CA 2.040 60.194 58.200 -0.075 0.000 1.024 220 S CB -0.832 62.342 63.200 -0.043 0.000 0.861 220 S HN 0.814 nan 8.310 nan 0.000 0.456 221 E N 0.985 121.134 120.200 -0.085 0.000 2.077 221 E HA -0.102 4.236 4.350 -0.021 0.000 0.193 221 E C 2.426 178.947 176.600 -0.132 0.000 0.989 221 E CA 1.362 57.711 56.400 -0.085 0.000 0.800 221 E CB -0.280 29.384 29.700 -0.059 0.000 0.746 221 E HN 0.654 nan 8.360 nan 0.000 0.452 222 Q N -0.091 119.609 119.800 -0.167 0.000 2.020 222 Q HA -0.126 4.201 4.340 -0.021 0.000 0.202 222 Q C 2.223 177.935 176.000 -0.480 0.000 0.982 222 Q CA 1.604 57.253 55.803 -0.257 0.000 0.838 222 Q CB -0.112 28.481 28.738 -0.241 0.000 0.899 222 Q HN 0.186 nan 8.270 nan 0.000 0.423 223 V N 1.126 120.725 119.914 -0.524 0.000 2.667 223 V HA -0.186 3.921 4.120 -0.021 0.000 0.252 223 V C 2.123 177.987 176.094 -0.383 0.000 1.065 223 V CA 0.805 62.664 62.300 -0.735 0.000 1.083 223 V CB -0.389 31.142 31.823 -0.485 0.000 0.692 223 V HN 0.382 nan 8.190 nan 0.000 0.468 224 L N 0.470 121.569 121.223 -0.206 0.000 2.079 224 L HA -0.161 4.166 4.340 -0.021 0.000 0.210 224 L C 2.404 179.229 176.870 -0.075 0.000 1.081 224 L CA 1.983 56.766 54.840 -0.094 0.000 0.752 224 L CB -0.959 41.064 42.059 -0.060 0.000 0.896 224 L HN 0.377 nan 8.230 nan 0.000 0.433 225 K N -1.453 118.884 120.400 -0.104 0.000 2.148 225 K HA -0.166 4.141 4.320 -0.021 0.000 0.204 225 K C 2.001 178.594 176.600 -0.011 0.000 1.050 225 K CA 0.811 57.064 56.287 -0.057 0.000 0.942 225 K CB -0.201 32.259 32.500 -0.066 0.000 0.724 225 K HN 0.133 nan 8.250 nan 0.000 0.446 226 F N 1.722 121.430 119.950 -0.403 0.000 2.120 226 F HA -0.165 4.356 4.527 -0.009 0.000 0.300 226 F C 2.029 177.644 175.800 -0.307 0.000 1.095 226 F CA 1.265 58.872 58.000 -0.656 0.000 1.249 226 F CB -0.651 37.547 39.000 -1.336 0.000 0.995 226 F HN -0.020 nan 8.300 nan 0.000 0.480 227 R N 0.059 120.610 120.500 0.086 0.000 2.323 227 R HA -0.036 4.292 4.340 -0.021 0.000 0.198 227 R C 1.495 177.882 176.300 0.145 0.000 0.988 227 R CA 0.369 56.622 56.100 0.254 0.000 1.041 227 R CB -0.180 30.241 30.300 0.203 0.000 0.926 227 R HN 0.282 nan 8.270 nan 0.000 0.476 228 K N 0.262 120.704 120.400 0.069 0.000 2.404 228 K HA 0.139 4.447 4.320 -0.021 0.000 0.194 228 K C 0.354 176.964 176.600 0.017 0.000 1.023 228 K CA 0.021 56.326 56.287 0.029 0.000 1.094 228 K CB 0.352 32.848 32.500 -0.006 0.000 0.841 228 K HN 0.055 nan 8.250 nan 0.000 0.523 229 L N 1.067 122.315 121.223 0.041 0.000 2.476 229 L HA 0.055 4.383 4.340 -0.021 0.000 0.255 229 L C 0.091 176.955 176.870 -0.011 0.000 1.218 229 L CA -0.007 54.847 54.840 0.024 0.000 0.819 229 L CB 0.317 42.437 42.059 0.102 0.000 1.119 229 L HN 0.119 nan 8.230 nan 0.000 0.485 230 N N -0.651 118.033 118.700 -0.025 0.000 2.284 230 N HA 0.265 4.992 4.740 -0.021 0.000 0.300 230 N C -0.093 175.409 175.510 -0.012 0.000 1.047 230 N CA -0.670 52.361 53.050 -0.031 0.000 0.821 230 N CB 1.636 40.131 38.487 0.013 0.000 1.337 230 N HN 0.358 nan 8.380 nan 0.000 0.482 231 F N 0.541 120.505 119.950 0.023 0.000 2.325 231 F HA -0.044 4.449 4.527 -0.056 0.000 0.299 231 F C 1.587 177.349 175.800 -0.063 0.000 1.090 231 F CA 0.293 58.274 58.000 -0.032 0.000 1.392 231 F CB -0.274 38.708 39.000 -0.029 0.000 1.053 231 F HN 0.489 nan 8.300 nan 0.000 0.521 232 N N 0.682 119.474 118.700 0.153 0.000 2.424 232 N HA 0.196 4.924 4.740 -0.021 0.000 0.257 232 N C 0.492 176.019 175.510 0.030 0.000 1.250 232 N CA 0.167 53.258 53.050 0.068 0.000 0.946 232 N CB 0.752 39.276 38.487 0.063 0.000 1.175 232 N HN 0.079 nan 8.380 nan 0.000 0.477 233 G N -0.640 108.164 108.800 0.007 0.000 2.572 233 G HA2 0.099 4.047 3.960 -0.021 0.000 0.261 233 G HA3 0.099 4.047 3.960 -0.021 0.000 0.261 233 G C -0.253 174.647 174.900 -0.000 0.000 1.197 233 G CA -0.528 44.570 45.100 -0.003 0.000 0.870 233 G HN 0.764 nan 8.290 nan 0.000 0.548 234 E N -0.585 119.612 120.200 -0.005 0.000 2.481 234 E HA 0.284 4.622 4.350 -0.021 0.000 0.263 234 E C 1.482 178.080 176.600 -0.003 0.000 0.992 234 E CA 1.020 57.418 56.400 -0.004 0.000 0.938 234 E CB 0.051 29.746 29.700 -0.008 0.000 0.933 234 E HN 1.053 nan 8.360 nan 0.000 0.453 235 G N 3.185 111.984 108.800 -0.001 0.000 2.205 235 G HA2 -0.318 3.629 3.960 -0.021 0.000 0.261 235 G HA3 -0.318 3.629 3.960 -0.021 0.000 0.261 235 G C 0.127 175.028 174.900 0.002 0.000 0.980 235 G CA 0.598 45.697 45.100 -0.001 0.000 0.632 235 G HN 0.597 nan 8.290 nan 0.000 0.533 236 E N 0.780 120.982 120.200 0.005 0.000 2.254 236 E HA 0.481 4.819 4.350 -0.021 0.000 0.261 236 E C -2.308 174.302 176.600 0.016 0.000 1.051 236 E CA -2.020 54.385 56.400 0.008 0.000 0.902 236 E CB 0.795 30.500 29.700 0.008 0.000 1.168 236 E HN 0.088 nan 8.360 nan 0.000 0.423 237 P HA -0.051 nan 4.420 nan 0.000 0.263 237 P C -0.925 176.399 177.300 0.040 0.000 1.195 237 P CA 0.340 63.457 63.100 0.027 0.000 0.762 237 P CB 0.328 32.045 31.700 0.028 0.000 0.799 238 E N 3.098 123.322 120.200 0.040 0.000 2.351 238 E HA 0.021 4.358 4.350 -0.021 0.000 0.266 238 E C -0.620 176.023 176.600 0.071 0.000 1.031 238 E CA -0.040 56.389 56.400 0.049 0.000 0.911 238 E CB 0.272 29.994 29.700 0.037 0.000 0.986 238 E HN 0.381 nan 8.360 nan 0.000 0.446 239 E N 4.865 125.124 120.200 0.099 0.000 2.255 239 E HA 0.243 4.580 4.350 -0.021 0.000 0.256 239 E C -0.726 175.949 176.600 0.126 0.000 0.887 239 E CA -0.492 56.001 56.400 0.155 0.000 0.782 239 E CB 1.356 31.195 29.700 0.232 0.000 1.214 239 E HN 0.455 nan 8.360 nan 0.000 0.417 240 L N 2.785 124.053 121.223 0.075 0.000 2.456 240 L HA 0.207 4.535 4.340 -0.021 0.000 0.272 240 L C 0.580 177.301 176.870 -0.247 0.000 1.189 240 L CA 0.017 54.845 54.840 -0.020 0.000 0.846 240 L CB 0.367 42.448 42.059 0.036 0.000 1.111 240 L HN 0.544 nan 8.230 nan 0.000 0.475 241 M N 5.814 125.160 119.600 -0.425 0.000 2.557 241 M HA 0.318 4.786 4.480 -0.021 0.000 0.328 241 M C -0.843 175.216 176.300 -0.402 0.000 1.423 241 M CA -0.329 54.382 55.300 -0.983 0.000 1.418 241 M CB -0.156 32.116 32.600 -0.547 0.000 1.381 241 M HN 0.467 nan 8.290 nan 0.000 0.467 242 V N 0.744 120.435 119.914 -0.372 0.000 3.078 242 V HA 0.565 4.672 4.120 -0.021 0.000 0.311 242 V C -0.390 175.676 176.094 -0.046 0.000 1.138 242 V CA -0.968 61.270 62.300 -0.103 0.000 1.007 242 V CB 1.942 33.842 31.823 0.129 0.000 1.045 242 V HN 0.719 nan 8.190 nan 0.000 0.432 243 D N 2.376 122.787 120.400 0.018 0.000 2.697 243 D HA -0.151 4.477 4.640 -0.021 0.000 0.238 243 D C 0.208 176.359 176.300 -0.248 0.000 1.152 243 D CA 1.367 55.451 54.000 0.140 0.000 0.666 243 D CB -0.844 40.042 40.800 0.144 0.000 1.037 243 D HN 1.066 nan 8.370 nan 0.000 0.423 244 N N 0.381 118.847 118.700 -0.390 0.000 2.994 244 N HA 0.072 4.800 4.740 -0.021 0.000 0.306 244 N C -0.123 175.072 175.510 -0.525 0.000 1.348 244 N CA -0.572 51.840 53.050 -1.062 0.000 1.109 244 N CB -0.388 37.643 38.487 -0.761 0.000 1.415 244 N HN 0.419 nan 8.380 nan 0.000 0.529 245 W N -0.494 120.664 121.300 -0.237 0.000 2.761 245 W HA 0.547 5.194 4.660 -0.022 0.000 0.340 245 W C -0.503 176.140 176.519 0.207 0.000 1.072 245 W CA -1.083 56.307 57.345 0.075 0.000 1.215 245 W CB 0.744 30.238 29.460 0.056 0.000 1.420 245 W HN -0.122 nan 8.180 nan 0.000 0.519 246 R N 3.403 124.125 120.500 0.370 0.000 2.368 246 R HA 0.453 4.781 4.340 -0.021 0.000 0.302 246 R C -2.248 174.184 176.300 0.220 0.000 1.002 246 R CA -1.486 54.707 56.100 0.156 0.000 0.929 246 R CB 1.409 31.810 30.300 0.168 0.000 1.073 246 R HN 0.123 nan 8.270 nan 0.000 0.464 247 P HA 0.097 nan 4.420 nan 0.000 0.274 247 P C -1.045 176.289 177.300 0.056 0.000 1.246 247 P CA -0.379 62.839 63.100 0.197 0.000 0.795 247 P CB 0.619 32.371 31.700 0.086 0.000 1.006 248 A N 1.977 124.819 122.820 0.038 0.000 2.540 248 A HA 0.120 4.427 4.320 -0.021 0.000 0.239 248 A C 0.313 177.867 177.584 -0.049 0.000 1.061 248 A CA 0.299 52.310 52.037 -0.043 0.000 0.758 248 A CB -0.498 18.474 19.000 -0.048 0.000 0.991 248 A HN 0.421 nan 8.150 nan 0.000 0.502 249 Q N 1.427 121.187 119.800 -0.067 0.000 2.248 249 Q HA 0.517 4.845 4.340 -0.021 0.000 0.263 249 Q C -2.509 173.457 176.000 -0.056 0.000 1.007 249 Q CA -2.044 53.728 55.803 -0.051 0.000 0.877 249 Q CB 0.876 29.597 28.738 -0.028 0.000 1.315 249 Q HN 0.579 nan 8.270 nan 0.000 0.454 250 P HA 0.029 nan 4.420 nan 0.000 0.271 250 P C 0.547 177.822 177.300 -0.041 0.000 1.216 250 P CA -0.340 62.734 63.100 -0.043 0.000 0.776 250 P CB 0.786 32.468 31.700 -0.031 0.000 0.881 251 L N 2.356 123.546 121.223 -0.055 0.000 2.093 251 L HA -0.105 4.222 4.340 -0.021 0.000 0.208 251 L C 1.068 177.931 176.870 -0.011 0.000 1.085 251 L CA 1.698 56.503 54.840 -0.059 0.000 0.755 251 L CB -0.807 41.203 42.059 -0.081 0.000 0.904 251 L HN 0.429 nan 8.230 nan 0.000 0.435 252 K N -0.573 119.822 120.400 -0.009 0.000 1.898 252 K HA -0.318 3.990 4.320 -0.021 0.000 0.256 252 K C 0.468 177.076 176.600 0.013 0.000 1.652 252 K CA 1.751 58.041 56.287 0.006 0.000 0.589 252 K CB -1.835 30.676 32.500 0.019 0.000 0.785 252 K HN 0.489 nan 8.250 nan 0.000 0.824 253 N N 2.319 121.034 118.700 0.025 0.000 2.878 253 N HA 0.103 4.831 4.740 -0.021 0.000 0.282 253 N C -0.232 175.304 175.510 0.044 0.000 1.284 253 N CA 0.113 53.180 53.050 0.029 0.000 1.053 253 N CB -0.023 38.481 38.487 0.030 0.000 1.382 253 N HN 0.166 nan 8.380 nan 0.000 0.529 254 R N 0.057 120.584 120.500 0.044 0.000 2.803 254 R HA 0.373 4.701 4.340 -0.021 0.000 0.276 254 R C -0.750 175.581 176.300 0.051 0.000 0.978 254 R CA -0.825 55.316 56.100 0.069 0.000 0.939 254 R CB 1.666 32.032 30.300 0.110 0.000 1.179 254 R HN 0.203 nan 8.270 nan 0.000 0.472 255 Q N 1.738 121.583 119.800 0.075 0.000 2.322 255 Q HA 0.411 4.738 4.340 -0.021 0.000 0.265 255 Q C -1.052 175.012 176.000 0.107 0.000 0.985 255 Q CA -0.512 55.331 55.803 0.067 0.000 0.849 255 Q CB 1.482 30.257 28.738 0.061 0.000 1.274 255 Q HN 0.469 nan 8.270 nan 0.000 0.449 256 I N 3.555 124.171 120.570 0.078 0.000 2.365 256 I HA 0.259 4.416 4.170 -0.021 0.000 0.291 256 I C -0.161 176.050 176.117 0.157 0.000 1.004 256 I CA -0.206 61.177 61.300 0.137 0.000 1.311 256 I CB 0.987 39.006 38.000 0.031 0.000 1.401 256 I HN 0.366 nan 8.210 nan 0.000 0.491 257 K N 5.045 125.574 120.400 0.214 0.000 2.156 257 K HA 0.813 5.120 4.320 -0.021 0.000 0.254 257 K C -0.829 175.880 176.600 0.182 0.000 0.950 257 K CA -0.802 55.574 56.287 0.148 0.000 0.849 257 K CB 2.137 34.693 32.500 0.094 0.000 1.100 257 K HN 0.648 nan 8.250 nan 0.000 0.434 258 A N 0.748 123.591 122.820 0.038 0.000 2.330 258 A HA 0.282 4.590 4.320 -0.021 0.000 0.327 258 A C 0.611 178.031 177.584 -0.273 0.000 1.155 258 A CA -0.642 51.283 52.037 -0.187 0.000 0.803 258 A CB 1.058 19.814 19.000 -0.407 0.000 1.208 258 A HN 0.770 nan 8.150 nan 0.000 0.477 259 S N 0.990 116.428 115.700 -0.437 0.000 2.603 259 S HA 0.337 4.794 4.470 -0.021 0.000 0.220 259 S C 0.128 174.766 174.600 0.062 0.000 0.967 259 S CA 0.374 58.356 58.200 -0.364 0.000 0.920 259 S CB -0.874 61.717 63.200 -1.014 0.000 0.773 259 S HN 1.269 nan 8.310 nan 0.000 0.529 260 F N -0.124 119.816 119.950 -0.017 0.000 2.664 260 F HA 0.852 5.366 4.527 -0.021 0.000 0.317 260 F C -0.888 174.752 175.800 -0.267 0.000 1.108 260 F CA -1.377 56.552 58.000 -0.118 0.000 0.957 260 F CB 1.109 39.981 39.000 -0.213 0.000 1.365 260 F HN 0.062 nan 8.300 nan 0.000 0.475 261 K N 0.000 120.175 120.400 -0.375 0.000 2.780 261 K HA 0.000 4.308 4.320 -0.021 0.000 0.191 261 K CA 0.000 56.021 56.287 -0.443 0.000 0.838 261 K CB 0.000 32.020 32.500 -0.800 0.000 1.064 261 K HN 0.000 nan 8.250 nan 0.000 0.543