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 1d9q_1_B DATA FIRST_RESID 16 DATA SEQUENCE YEIITLTSWL LQQEQKGIID AELTIVLSSI SMACKQIASL VQRANISNLT DATA SEQUENCE XXXXXXXXXG EDQKKLDVIS NEVFSNCLRS SGRTGIIASE EEDVPVAVEE DATA SEQUENCE SYSGNYIVVF DPLDGSSNLD AAVSTGSIFG IYSPNDEcLP DFGDDSDDNT DATA SEQUENCE LGTEEQRcIV NVCQPGSNLL AAGYCMYSSS VIFVLTIGKG VFVFTLDPLY DATA SEQUENCE GEFVLTQENL QIPKSGKIYS FNEGNYKLWD ENLKKYIDDL KEPGPSGKPY DATA SEQUENCE SARYIGSLVG DFHRTLLYGG IYGYPRDKKS KNGKLRLLYE CAPMSFIVEQ DATA SEQUENCE AGGKGSDGHQ RVLDIQPTEI HQRVPLYIGS TEEVEKVEKY LA 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 16 Y HA 0.000 nan 4.550 nan 0.000 0.201 16 Y C 0.000 175.924 175.900 0.041 0.000 1.272 16 Y CA 0.000 58.127 58.100 0.045 0.000 1.940 16 Y CB 0.000 38.481 38.460 0.035 0.000 1.050 17 E N 0.097 120.323 120.200 0.043 0.000 3.968 17 E HA 0.534 4.883 4.350 -0.003 0.000 0.219 17 E C 0.078 176.706 176.600 0.047 0.000 1.310 17 E CA 0.696 57.118 56.400 0.037 0.000 1.622 17 E CB 0.340 30.056 29.700 0.026 0.000 1.730 17 E HN 0.808 nan 8.360 nan 0.000 0.629 18 I N 2.485 123.084 120.570 0.048 0.000 2.328 18 I HA 0.416 4.585 4.170 -0.003 0.000 0.287 18 I C -0.933 175.237 176.117 0.087 0.000 1.012 18 I CA -0.695 60.641 61.300 0.061 0.000 1.195 18 I CB 1.577 39.600 38.000 0.038 0.000 1.350 18 I HN 0.271 nan 8.210 nan 0.000 0.464 19 I N 6.010 126.653 120.570 0.122 0.000 2.354 19 I HA 0.234 4.402 4.170 -0.003 0.000 0.286 19 I C 0.716 176.973 176.117 0.233 0.000 1.007 19 I CA -0.299 61.108 61.300 0.178 0.000 1.167 19 I CB 1.385 39.515 38.000 0.217 0.000 1.320 19 I HN 0.541 nan 8.210 nan 0.000 0.458 20 T N 2.433 117.114 114.554 0.211 0.000 2.847 20 T HA 0.316 4.665 4.350 -0.003 0.000 0.279 20 T C 1.145 175.992 174.700 0.245 0.000 0.984 20 T CA -0.659 61.571 62.100 0.217 0.000 0.988 20 T CB 1.731 70.674 68.868 0.126 0.000 1.040 20 T HN 0.369 nan 8.240 nan 0.000 0.528 21 L N 1.220 122.503 121.223 0.100 0.000 2.042 21 L HA -0.021 4.318 4.340 -0.003 0.000 0.210 21 L C 2.585 179.451 176.870 -0.006 0.000 1.076 21 L CA 2.169 56.884 54.840 -0.209 0.000 0.749 21 L CB -1.541 40.190 42.059 -0.548 0.000 0.893 21 L HN 0.961 nan 8.230 nan 0.000 0.432 22 T N -0.971 113.590 114.554 0.012 0.000 2.684 22 T HA -0.162 4.186 4.350 -0.003 0.000 0.267 22 T C 1.947 176.682 174.700 0.058 0.000 1.036 22 T CA 1.736 63.847 62.100 0.019 0.000 1.148 22 T CB -0.379 68.494 68.868 0.007 0.000 0.863 22 T HN 0.427 nan 8.240 nan 0.000 0.436 23 S N 0.005 115.763 115.700 0.097 0.000 2.382 23 S HA -0.096 4.373 4.470 -0.003 0.000 0.228 23 S C 1.557 176.237 174.600 0.132 0.000 1.027 23 S CA 0.983 59.242 58.200 0.098 0.000 0.991 23 S CB -0.429 62.837 63.200 0.110 0.000 0.823 23 S HN 0.674 nan 8.310 nan 0.000 0.469 24 W N 2.284 123.604 121.300 0.033 0.000 2.381 24 W HA 0.001 4.659 4.660 -0.003 0.000 0.301 24 W C 1.664 178.167 176.519 -0.027 0.000 1.205 24 W CA 0.951 58.319 57.345 0.038 0.000 1.285 24 W CB -0.376 29.192 29.460 0.180 0.000 1.133 24 W HN 0.170 nan 8.180 nan 0.000 0.521 25 L N 0.066 121.367 121.223 0.130 0.000 2.046 25 L HA -0.237 4.101 4.340 -0.003 0.000 0.208 25 L C 2.446 179.224 176.870 -0.153 0.000 1.077 25 L CA 1.167 55.973 54.840 -0.057 0.000 0.747 25 L CB -0.955 41.124 42.059 0.033 0.000 0.896 25 L HN 0.050 nan 8.230 nan 0.000 0.432 26 L N -0.860 120.311 121.223 -0.085 0.000 2.141 26 L HA -0.213 4.126 4.340 -0.003 0.000 0.209 26 L C 2.623 179.417 176.870 -0.128 0.000 1.094 26 L CA 1.100 55.889 54.840 -0.085 0.000 0.763 26 L CB -0.385 41.648 42.059 -0.042 0.000 0.908 26 L HN 0.355 nan 8.230 nan 0.000 0.437 27 Q N -0.756 118.937 119.800 -0.178 0.000 2.123 27 Q HA -0.178 4.160 4.340 -0.003 0.000 0.199 27 Q C 2.242 178.070 176.000 -0.287 0.000 0.966 27 Q CA 0.931 56.609 55.803 -0.208 0.000 0.845 27 Q CB 0.038 28.649 28.738 -0.212 0.000 0.907 27 Q HN 0.458 nan 8.270 nan 0.000 0.439 28 Q N 0.529 120.059 119.800 -0.449 0.000 2.167 28 Q HA -0.153 4.185 4.340 -0.003 0.000 0.202 28 Q C 1.617 177.471 176.000 -0.245 0.000 0.970 28 Q CA 1.031 56.568 55.803 -0.443 0.000 0.855 28 Q CB -0.078 28.261 28.738 -0.665 0.000 0.911 28 Q HN 0.477 nan 8.270 nan 0.000 0.438 29 E N 0.782 120.866 120.200 -0.194 0.000 2.072 29 E HA -0.155 4.194 4.350 -0.003 0.000 0.190 29 E C 1.813 178.360 176.600 -0.087 0.000 0.982 29 E CA 0.554 56.886 56.400 -0.113 0.000 0.803 29 E CB 0.238 29.886 29.700 -0.087 0.000 0.755 29 E HN 0.413 nan 8.360 nan 0.000 0.453 30 Q N 0.301 120.044 119.800 -0.095 0.000 2.084 30 Q HA -0.139 4.200 4.340 -0.003 0.000 0.202 30 Q C 1.931 177.891 176.000 -0.067 0.000 0.978 30 Q CA 1.255 57.016 55.803 -0.069 0.000 0.844 30 Q CB -0.010 28.688 28.738 -0.068 0.000 0.898 30 Q HN 0.112 nan 8.270 nan 0.000 0.426 31 K N -0.609 119.737 120.400 -0.091 0.000 2.504 31 K HA -0.024 4.294 4.320 -0.003 0.000 0.195 31 K C 0.996 177.560 176.600 -0.059 0.000 1.036 31 K CA 0.538 56.779 56.287 -0.077 0.000 0.984 31 K CB 0.117 32.553 32.500 -0.105 0.000 0.788 31 K HN 0.409 nan 8.250 nan 0.000 0.488 32 G N 1.381 110.146 108.800 -0.059 0.000 2.162 32 G HA2 -0.288 3.670 3.960 -0.003 0.000 0.260 32 G HA3 -0.288 3.670 3.960 -0.003 0.000 0.260 32 G C 0.796 175.677 174.900 -0.032 0.000 0.976 32 G CA 0.374 45.452 45.100 -0.036 0.000 0.655 32 G HN 0.308 nan 8.290 nan 0.000 0.533 33 I N 0.415 120.951 120.570 -0.058 0.000 2.315 33 I HA 0.089 4.258 4.170 -0.003 0.000 0.248 33 I C 1.610 177.713 176.117 -0.023 0.000 1.117 33 I CA 1.720 62.993 61.300 -0.045 0.000 1.404 33 I CB -0.203 37.743 38.000 -0.089 0.000 1.071 33 I HN 0.554 nan 8.210 nan 0.000 0.419 34 I N -2.008 118.537 120.570 -0.042 0.000 2.969 34 I HA 0.439 4.608 4.170 -0.003 0.000 0.307 34 I C -1.344 174.771 176.117 -0.003 0.000 1.149 34 I CA -1.142 60.151 61.300 -0.012 0.000 1.008 34 I CB 2.055 40.031 38.000 -0.040 0.000 1.232 34 I HN -0.154 nan 8.210 nan 0.000 0.435 35 D N 3.786 124.211 120.400 0.041 0.000 2.340 35 D HA 0.394 5.033 4.640 -0.003 0.000 0.251 35 D C 1.018 177.336 176.300 0.029 0.000 1.080 35 D CA -0.327 53.701 54.000 0.047 0.000 0.971 35 D CB 1.920 42.775 40.800 0.092 0.000 1.137 35 D HN 0.760 nan 8.370 nan 0.000 0.475 36 A N 0.867 123.701 122.820 0.023 0.000 1.986 36 A HA -0.278 4.040 4.320 -0.003 0.000 0.220 36 A C 1.964 179.560 177.584 0.020 0.000 1.171 36 A CA 2.075 54.118 52.037 0.010 0.000 0.640 36 A CB -0.942 18.064 19.000 0.010 0.000 0.811 36 A HN 0.818 nan 8.150 nan 0.000 0.451 37 E N -0.900 119.340 120.200 0.067 0.000 2.110 37 E HA -0.181 4.167 4.350 -0.003 0.000 0.193 37 E C 1.818 178.428 176.600 0.017 0.000 0.988 37 E CA 1.239 57.697 56.400 0.096 0.000 0.804 37 E CB -0.144 29.686 29.700 0.216 0.000 0.745 37 E HN 0.465 nan 8.360 nan 0.000 0.458 38 L N 0.612 121.804 121.223 -0.052 0.000 2.240 38 L HA -0.047 4.291 4.340 -0.003 0.000 0.211 38 L C 2.136 178.920 176.870 -0.144 0.000 1.106 38 L CA 1.606 56.280 54.840 -0.277 0.000 0.793 38 L CB -0.470 41.380 42.059 -0.347 0.000 0.927 38 L HN 0.065 nan 8.230 nan 0.000 0.446 39 T N -0.284 114.225 114.554 -0.074 0.000 2.746 39 T HA -0.137 4.212 4.350 -0.003 0.000 0.267 39 T C 1.966 176.630 174.700 -0.061 0.000 1.039 39 T CA 1.926 63.992 62.100 -0.056 0.000 1.142 39 T CB -0.219 68.623 68.868 -0.045 0.000 0.866 39 T HN 0.290 nan 8.240 nan 0.000 0.444 40 I N 0.559 121.094 120.570 -0.057 0.000 2.315 40 I HA -0.120 4.049 4.170 -0.003 0.000 0.248 40 I C 2.414 178.478 176.117 -0.088 0.000 1.117 40 I CA 0.745 62.009 61.300 -0.059 0.000 1.404 40 I CB -0.276 37.703 38.000 -0.034 0.000 1.071 40 I HN 0.090 nan 8.210 nan 0.000 0.419 41 V N 1.026 120.877 119.914 -0.105 0.000 2.295 41 V HA -0.272 3.847 4.120 -0.003 0.000 0.246 41 V C 2.366 178.379 176.094 -0.134 0.000 1.049 41 V CA 1.709 63.930 62.300 -0.131 0.000 1.024 41 V CB -0.425 31.301 31.823 -0.162 0.000 0.648 41 V HN 0.352 nan 8.190 nan 0.000 0.447 42 L N -0.214 120.945 121.223 -0.106 0.000 2.046 42 L HA -0.162 4.176 4.340 -0.003 0.000 0.208 42 L C 2.709 179.511 176.870 -0.114 0.000 1.077 42 L CA 1.832 56.632 54.840 -0.067 0.000 0.747 42 L CB -0.595 41.478 42.059 0.023 0.000 0.896 42 L HN 0.393 nan 8.230 nan 0.000 0.432 43 S N -0.857 114.774 115.700 -0.115 0.000 2.383 43 S HA -0.163 4.306 4.470 -0.003 0.000 0.227 43 S C 2.175 176.690 174.600 -0.142 0.000 1.026 43 S CA 1.703 59.822 58.200 -0.135 0.000 0.981 43 S CB -0.039 63.105 63.200 -0.094 0.000 0.818 43 S HN 0.392 nan 8.310 nan 0.000 0.472 44 S N 1.164 116.779 115.700 -0.141 0.000 2.383 44 S HA 0.096 4.564 4.470 -0.003 0.000 0.227 44 S C 1.709 176.201 174.600 -0.181 0.000 1.026 44 S CA 1.135 59.239 58.200 -0.160 0.000 0.981 44 S CB -0.360 62.727 63.200 -0.189 0.000 0.818 44 S HN 0.527 nan 8.310 nan 0.000 0.472 45 I N 1.944 122.398 120.570 -0.192 0.000 2.252 45 I HA -0.181 3.988 4.170 -0.003 0.000 0.245 45 I C 2.693 178.764 176.117 -0.076 0.000 1.102 45 I CA 1.374 62.567 61.300 -0.178 0.000 1.385 45 I CB -0.472 37.327 38.000 -0.334 0.000 1.064 45 I HN 0.381 nan 8.210 nan 0.000 0.414 46 S N 0.945 116.534 115.700 -0.185 0.000 2.402 46 S HA -0.166 4.302 4.470 -0.003 0.000 0.229 46 S C 2.028 176.632 174.600 0.006 0.000 1.021 46 S CA 0.945 58.959 58.200 -0.311 0.000 0.974 46 S CB -0.407 62.316 63.200 -0.794 0.000 0.800 46 S HN 0.362 nan 8.310 nan 0.000 0.484 47 M N 1.378 120.962 119.600 -0.026 0.000 2.175 47 M HA 0.067 4.545 4.480 -0.003 0.000 0.264 47 M C 2.760 179.086 176.300 0.043 0.000 1.063 47 M CA 1.409 56.716 55.300 0.010 0.000 1.119 47 M CB -0.755 31.820 32.600 -0.040 0.000 1.377 47 M HN 0.560 nan 8.290 nan 0.000 0.415 48 A N -0.341 122.496 122.820 0.027 0.000 1.930 48 A HA -0.153 4.166 4.320 -0.003 0.000 0.217 48 A C 2.258 179.963 177.584 0.202 0.000 1.175 48 A CA 1.436 53.514 52.037 0.068 0.000 0.627 48 A CB -1.126 17.881 19.000 0.010 0.000 0.815 48 A HN 0.593 nan 8.150 nan 0.000 0.443 49 C N -0.690 118.786 119.300 0.294 0.000 2.435 49 C HA -0.023 4.436 4.460 -0.003 0.000 0.279 49 C C 2.649 177.897 174.990 0.431 0.000 1.321 49 C CA 1.101 60.408 59.018 0.483 0.000 1.752 49 C CB -1.005 27.085 27.740 0.584 0.000 1.959 49 C HN 0.608 nan 8.230 nan 0.000 0.500 50 K N 0.472 121.053 120.400 0.300 0.000 2.057 50 K HA -0.171 4.148 4.320 -0.003 0.000 0.207 50 K C 2.221 178.875 176.600 0.091 0.000 1.049 50 K CA 1.347 57.733 56.287 0.165 0.000 0.931 50 K CB -0.194 32.337 32.500 0.053 0.000 0.714 50 K HN 0.607 nan 8.250 nan 0.000 0.440 51 Q N 0.370 120.217 119.800 0.078 0.000 2.119 51 Q HA -0.077 4.261 4.340 -0.003 0.000 0.201 51 Q C 2.141 178.144 176.000 0.006 0.000 0.972 51 Q CA 1.096 56.919 55.803 0.033 0.000 0.847 51 Q CB -0.038 28.719 28.738 0.032 0.000 0.903 51 Q HN 0.341 nan 8.270 nan 0.000 0.433 52 I N 0.721 121.304 120.570 0.022 0.000 2.315 52 I HA -0.241 3.927 4.170 -0.003 0.000 0.248 52 I C 2.413 178.322 176.117 -0.347 0.000 1.117 52 I CA 0.749 61.990 61.300 -0.098 0.000 1.404 52 I CB -0.370 37.629 38.000 -0.001 0.000 1.071 52 I HN 0.138 nan 8.210 nan 0.000 0.419 53 A N -0.116 122.521 122.820 -0.305 0.000 1.908 53 A HA -0.258 4.060 4.320 -0.003 0.000 0.218 53 A C 2.504 180.004 177.584 -0.140 0.000 1.181 53 A CA 2.318 54.183 52.037 -0.286 0.000 0.627 53 A CB -0.826 18.256 19.000 0.137 0.000 0.818 53 A HN 0.385 nan 8.150 nan 0.000 0.445 54 S N -0.649 115.007 115.700 -0.073 0.000 2.383 54 S HA -0.071 4.397 4.470 -0.003 0.000 0.227 54 S C 1.923 176.488 174.600 -0.059 0.000 1.026 54 S CA 1.308 59.480 58.200 -0.048 0.000 0.981 54 S CB -0.491 62.692 63.200 -0.029 0.000 0.818 54 S HN 0.490 nan 8.310 nan 0.000 0.472 55 L N 0.817 121.993 121.223 -0.077 0.000 2.046 55 L HA -0.070 4.268 4.340 -0.003 0.000 0.208 55 L C 2.465 179.290 176.870 -0.075 0.000 1.077 55 L CA 1.027 55.828 54.840 -0.065 0.000 0.747 55 L CB -0.653 41.370 42.059 -0.061 0.000 0.896 55 L HN 0.228 nan 8.230 nan 0.000 0.432 56 V N -0.365 119.472 119.914 -0.128 0.000 2.295 56 V HA -0.307 3.812 4.120 -0.003 0.000 0.246 56 V C 2.439 178.504 176.094 -0.048 0.000 1.049 56 V CA 1.745 63.983 62.300 -0.104 0.000 1.024 56 V CB -0.558 31.154 31.823 -0.185 0.000 0.648 56 V HN 0.507 nan 8.190 nan 0.000 0.447 57 Q N -0.299 119.475 119.800 -0.043 0.000 2.170 57 Q HA -0.135 4.203 4.340 -0.003 0.000 0.203 57 Q C 2.078 178.071 176.000 -0.013 0.000 0.976 57 Q CA 1.271 57.065 55.803 -0.014 0.000 0.858 57 Q CB -0.125 28.607 28.738 -0.009 0.000 0.907 57 Q HN 0.587 nan 8.270 nan 0.000 0.433 58 R N -0.457 120.031 120.500 -0.020 0.000 2.362 58 R HA 0.270 4.609 4.340 -0.003 0.000 0.227 58 R C 1.817 178.110 176.300 -0.012 0.000 0.905 58 R CA 0.363 56.455 56.100 -0.014 0.000 1.067 58 R CB 0.252 30.543 30.300 -0.015 0.000 1.078 58 R HN 0.116 nan 8.270 nan 0.000 0.516 59 A N 2.164 124.975 122.820 -0.015 0.000 1.915 59 A HA -0.299 4.019 4.320 -0.003 0.000 0.220 59 A C 1.663 179.244 177.584 -0.005 0.000 1.198 59 A CA 1.900 53.931 52.037 -0.011 0.000 0.647 59 A CB -0.436 18.557 19.000 -0.010 0.000 0.825 59 A HN 0.257 nan 8.150 nan 0.000 0.456 60 N N 0.026 118.724 118.700 -0.003 0.000 2.104 60 N HA -0.125 4.613 4.740 -0.003 0.000 0.190 60 N C 1.646 177.156 175.510 -0.001 0.000 1.024 60 N CA 1.776 54.826 53.050 -0.000 0.000 0.853 60 N CB -0.524 37.963 38.487 0.001 0.000 1.008 60 N HN 0.635 nan 8.380 nan 0.000 0.424 61 I N 0.412 120.980 120.570 -0.003 0.000 2.202 61 I HA -0.188 3.981 4.170 -0.003 0.000 0.242 61 I C 1.968 178.083 176.117 -0.003 0.000 1.091 61 I CA 0.854 62.152 61.300 -0.003 0.000 1.368 61 I CB -0.315 37.682 38.000 -0.005 0.000 1.058 61 I HN 0.006 nan 8.210 nan 0.000 0.410 62 S N 1.006 116.704 115.700 -0.004 0.000 2.419 62 S HA -0.124 4.345 4.470 -0.003 0.000 0.235 62 S C 1.585 176.184 174.600 -0.002 0.000 1.019 62 S CA 1.121 59.319 58.200 -0.004 0.000 0.982 62 S CB -0.360 62.837 63.200 -0.005 0.000 0.789 62 S HN 0.439 nan 8.310 nan 0.000 0.490 63 N N 1.087 119.787 118.700 -0.001 0.000 2.467 63 N HA 0.174 4.912 4.740 -0.003 0.000 0.184 63 N C 1.320 176.831 175.510 0.001 0.000 1.106 63 N CA 0.270 53.320 53.050 0.000 0.000 0.892 63 N CB -0.170 38.318 38.487 0.001 0.000 0.969 63 N HN 0.376 nan 8.380 nan 0.000 0.454 64 L N 0.212 121.435 121.223 0.000 0.000 2.034 64 L HA 0.030 4.368 4.340 -0.003 0.000 0.203 64 L C 1.566 178.437 176.870 0.000 0.000 1.074 64 L CA 1.177 56.017 54.840 0.000 0.000 0.748 64 L CB -0.717 41.342 42.059 -0.000 0.000 0.905 64 L HN 0.188 nan 8.230 nan 0.000 0.439 76 E N -0.294 119.911 120.200 0.008 0.000 2.437 76 E HA 0.438 4.786 4.350 -0.003 0.000 0.195 76 E C 1.308 177.912 176.600 0.007 0.000 1.029 76 E CA 1.230 57.634 56.400 0.007 0.000 0.948 76 E CB -0.644 29.059 29.700 0.006 0.000 1.082 76 E HN 0.926 nan 8.360 nan 0.000 0.456 77 D N 0.087 120.491 120.400 0.007 0.000 2.218 77 D HA -0.191 4.448 4.640 -0.003 0.000 0.204 77 D C 1.977 178.281 176.300 0.007 0.000 0.976 77 D CA 1.553 55.557 54.000 0.007 0.000 0.853 77 D CB -0.222 40.582 40.800 0.007 0.000 0.939 77 D HN 0.454 nan 8.370 nan 0.000 0.481 78 Q N -0.620 119.185 119.800 0.008 0.000 2.376 78 Q HA 0.132 4.471 4.340 -0.003 0.000 0.206 78 Q C 2.043 178.048 176.000 0.007 0.000 0.921 78 Q CA 0.796 56.604 55.803 0.009 0.000 0.911 78 Q CB 0.141 28.886 28.738 0.012 0.000 1.032 78 Q HN 0.441 nan 8.270 nan 0.000 0.510 79 K N -0.416 119.988 120.400 0.006 0.000 2.155 79 K HA -0.072 4.247 4.320 -0.003 0.000 0.203 79 K C 2.113 178.717 176.600 0.006 0.000 1.052 79 K CA 1.409 57.699 56.287 0.004 0.000 0.948 79 K CB 0.102 32.603 32.500 0.003 0.000 0.728 79 K HN 0.172 nan 8.250 nan 0.000 0.448 80 K N 0.479 120.883 120.400 0.007 0.000 2.243 80 K HA -0.021 4.298 4.320 -0.003 0.000 0.201 80 K C 1.736 178.344 176.600 0.012 0.000 1.051 80 K CA 0.705 56.997 56.287 0.009 0.000 0.970 80 K CB -0.499 32.006 32.500 0.008 0.000 0.755 80 K HN -0.007 nan 8.250 nan 0.000 0.465 81 L N 1.852 123.081 121.223 0.010 0.000 2.141 81 L HA -0.071 4.268 4.340 -0.003 0.000 0.209 81 L C 1.430 178.312 176.870 0.021 0.000 1.094 81 L CA 1.630 56.477 54.840 0.010 0.000 0.763 81 L CB -0.236 41.824 42.059 0.002 0.000 0.908 81 L HN 0.407 nan 8.230 nan 0.000 0.437 82 D N -0.969 119.442 120.400 0.018 0.000 2.104 82 D HA -0.166 4.473 4.640 -0.003 0.000 0.194 82 D C 2.314 178.637 176.300 0.038 0.000 0.994 82 D CA 1.644 55.658 54.000 0.022 0.000 0.830 82 D CB -0.239 40.564 40.800 0.005 0.000 0.959 82 D HN 0.215 nan 8.370 nan 0.000 0.452 83 V N 1.320 121.253 119.914 0.032 0.000 2.295 83 V HA -0.207 3.912 4.120 -0.003 0.000 0.246 83 V C 2.560 178.686 176.094 0.053 0.000 1.049 83 V CA 1.141 63.465 62.300 0.039 0.000 1.024 83 V CB -0.395 31.445 31.823 0.027 0.000 0.648 83 V HN 0.184 nan 8.190 nan 0.000 0.447 84 I N 0.057 120.654 120.570 0.045 0.000 2.315 84 I HA -0.194 3.974 4.170 -0.003 0.000 0.248 84 I C 2.551 178.711 176.117 0.072 0.000 1.117 84 I CA 1.423 62.751 61.300 0.047 0.000 1.404 84 I CB -0.420 37.598 38.000 0.029 0.000 1.071 84 I HN 0.248 nan 8.210 nan 0.000 0.419 85 S N 0.835 116.588 115.700 0.088 0.000 2.382 85 S HA -0.142 4.326 4.470 -0.003 0.000 0.228 85 S C 1.770 176.504 174.600 0.224 0.000 1.027 85 S CA 1.213 59.501 58.200 0.147 0.000 0.991 85 S CB -0.329 62.959 63.200 0.147 0.000 0.823 85 S HN 0.438 nan 8.310 nan 0.000 0.469 86 N N 1.277 120.093 118.700 0.193 0.000 2.244 86 N HA -0.047 4.691 4.740 -0.003 0.000 0.183 86 N C 1.583 177.218 175.510 0.208 0.000 1.016 86 N CA 0.827 54.013 53.050 0.228 0.000 0.866 86 N CB -0.197 38.382 38.487 0.152 0.000 0.980 86 N HN 0.573 nan 8.380 nan 0.000 0.430 87 E N -0.099 120.181 120.200 0.133 0.000 2.107 87 E HA -0.040 4.309 4.350 -0.003 0.000 0.191 87 E C 1.847 178.491 176.600 0.073 0.000 0.982 87 E CA 0.503 56.957 56.400 0.090 0.000 0.809 87 E CB 0.140 29.875 29.700 0.058 0.000 0.756 87 E HN 0.055 nan 8.360 nan 0.000 0.459 88 V N 1.216 121.184 119.914 0.090 0.000 2.343 88 V HA -0.240 3.879 4.120 -0.003 0.000 0.247 88 V C 1.983 178.099 176.094 0.037 0.000 1.051 88 V CA 1.662 63.998 62.300 0.060 0.000 1.036 88 V CB -0.452 31.419 31.823 0.079 0.000 0.654 88 V HN 0.240 nan 8.190 nan 0.000 0.451 89 F N 1.350 121.248 119.950 -0.086 0.000 2.102 89 F HA -0.200 4.325 4.527 -0.003 0.000 0.298 89 F C 2.597 178.287 175.800 -0.182 0.000 1.105 89 F CA 2.036 59.887 58.000 -0.248 0.000 1.239 89 F CB -0.459 38.290 39.000 -0.417 0.000 0.991 89 F HN 0.099 nan 8.300 nan 0.000 0.474 90 S N 0.864 116.509 115.700 -0.092 0.000 2.370 90 S HA -0.229 4.239 4.470 -0.003 0.000 0.226 90 S C 1.689 176.172 174.600 -0.196 0.000 1.033 90 S CA 1.536 59.640 58.200 -0.160 0.000 1.011 90 S CB -0.586 62.619 63.200 0.008 0.000 0.852 90 S HN 0.469 nan 8.310 nan 0.000 0.457 91 N N 0.952 119.578 118.700 -0.124 0.000 2.188 91 N HA -0.027 4.712 4.740 -0.003 0.000 0.184 91 N C 1.661 177.085 175.510 -0.144 0.000 1.018 91 N CA 0.962 53.952 53.050 -0.101 0.000 0.858 91 N CB -0.806 37.648 38.487 -0.054 0.000 0.989 91 N HN 0.380 nan 8.380 nan 0.000 0.426 92 C N -0.052 119.127 119.300 -0.202 0.000 2.448 92 C HA 0.124 4.582 4.460 -0.003 0.000 0.280 92 C C 1.899 176.719 174.990 -0.284 0.000 1.398 92 C CA 0.081 58.971 59.018 -0.214 0.000 1.774 92 C CB -0.956 26.660 27.740 -0.205 0.000 1.888 92 C HN 0.286 nan 8.230 nan 0.000 0.519 93 L N 0.322 121.297 121.223 -0.413 0.000 2.818 93 L HA 0.217 4.555 4.340 -0.003 0.000 0.243 93 L C 2.434 179.140 176.870 -0.273 0.000 1.185 93 L CA 0.311 54.903 54.840 -0.414 0.000 0.988 93 L CB -0.509 41.129 42.059 -0.703 0.000 1.292 93 L HN 0.221 nan 8.230 nan 0.000 0.519 94 R N -0.021 120.371 120.500 -0.180 0.000 2.189 94 R HA -0.096 4.242 4.340 -0.003 0.000 0.223 94 R C 2.195 178.514 176.300 0.030 0.000 1.092 94 R CA 1.607 57.663 56.100 -0.072 0.000 0.989 94 R CB -1.514 28.767 30.300 -0.033 0.000 0.876 94 R HN 0.564 nan 8.270 nan 0.000 0.457 95 S N -1.326 114.376 115.700 0.003 0.000 2.527 95 S HA 0.040 4.508 4.470 -0.003 0.000 0.222 95 S C 1.774 176.440 174.600 0.109 0.000 0.985 95 S CA 1.055 59.304 58.200 0.082 0.000 0.921 95 S CB 0.300 63.512 63.200 0.020 0.000 0.772 95 S HN 0.429 nan 8.310 nan 0.000 0.529 96 S N 0.366 116.046 115.700 -0.034 0.000 2.502 96 S HA 0.609 5.078 4.470 -0.003 0.000 0.228 96 S C 0.898 175.288 174.600 -0.350 0.000 1.061 96 S CA 0.273 58.425 58.200 -0.079 0.000 0.935 96 S CB 0.571 63.708 63.200 -0.105 0.000 0.809 96 S HN 0.860 nan 8.310 nan 0.000 0.510 97 G N 0.141 108.562 108.800 -0.632 0.000 2.428 97 G HA2 0.548 4.506 3.960 -0.003 0.000 0.304 97 G HA3 0.548 4.506 3.960 -0.003 0.000 0.304 97 G C -1.409 173.078 174.900 -0.689 0.000 1.303 97 G CA -0.407 44.009 45.100 -1.139 0.000 0.825 97 G HN 0.390 nan 8.290 nan 0.000 0.484 98 R N -1.166 119.050 120.500 -0.474 0.000 2.536 98 R HA 0.909 5.248 4.340 -0.003 0.000 0.279 98 R C 0.282 176.535 176.300 -0.078 0.000 1.001 98 R CA 0.183 56.190 56.100 -0.154 0.000 1.027 98 R CB 1.210 31.496 30.300 -0.022 0.000 1.096 98 R HN 1.833 nan 8.270 nan 0.000 0.502 99 T N -0.354 114.191 114.554 -0.016 0.000 2.861 99 T HA 0.714 5.063 4.350 -0.003 0.000 0.287 99 T C 0.138 174.881 174.700 0.072 0.000 1.003 99 T CA 0.103 62.236 62.100 0.055 0.000 0.977 99 T CB 1.422 70.356 68.868 0.110 0.000 0.996 99 T HN 1.156 nan 8.240 nan 0.000 0.448 100 G N 2.684 111.534 108.800 0.084 0.000 2.568 100 G HA2 0.753 4.711 3.960 -0.003 0.000 0.313 100 G HA3 0.753 4.711 3.960 -0.003 0.000 0.313 100 G C -1.177 173.766 174.900 0.071 0.000 1.227 100 G CA -0.947 44.193 45.100 0.066 0.000 0.979 100 G HN 0.871 nan 8.290 nan 0.000 0.486 101 I N 0.517 121.117 120.570 0.050 0.000 2.436 101 I HA 0.315 4.483 4.170 -0.003 0.000 0.289 101 I C -0.457 175.668 176.117 0.013 0.000 1.010 101 I CA -0.576 60.744 61.300 0.034 0.000 1.098 101 I CB 2.292 40.315 38.000 0.038 0.000 1.266 101 I HN 0.197 nan 8.210 nan 0.000 0.434 102 I N 6.248 126.807 120.570 -0.018 0.000 2.269 102 I HA 0.275 4.444 4.170 -0.003 0.000 0.293 102 I C 0.899 177.015 176.117 -0.002 0.000 1.106 102 I CA -0.301 60.987 61.300 -0.019 0.000 1.248 102 I CB 0.805 38.751 38.000 -0.090 0.000 1.444 102 I HN 0.637 nan 8.210 nan 0.000 0.497 103 A N 4.875 127.714 122.820 0.032 0.000 2.561 103 A HA 0.100 4.419 4.320 -0.003 0.000 0.234 103 A C 0.651 178.245 177.584 0.017 0.000 1.055 103 A CA 0.051 52.102 52.037 0.023 0.000 0.756 103 A CB 0.023 19.038 19.000 0.025 0.000 0.986 103 A HN 0.691 nan 8.150 nan 0.000 0.505 104 S N 1.212 116.892 115.700 -0.034 0.000 2.515 104 S HA 0.042 4.511 4.470 -0.003 0.000 0.285 104 S C 1.193 175.710 174.600 -0.139 0.000 1.265 104 S CA 0.235 58.382 58.200 -0.088 0.000 1.079 104 S CB 0.985 64.146 63.200 -0.066 0.000 0.877 104 S HN 0.879 nan 8.310 nan 0.000 0.493 105 E N 3.083 123.102 120.200 -0.302 0.000 2.008 105 E HA -0.104 4.244 4.350 -0.003 0.000 0.191 105 E C 0.835 177.333 176.600 -0.171 0.000 0.986 105 E CA 1.005 57.211 56.400 -0.323 0.000 0.807 105 E CB 0.207 29.519 29.700 -0.646 0.000 0.766 105 E HN 0.799 nan 8.360 nan 0.000 0.450 106 E N -0.972 119.134 120.200 -0.156 0.000 3.892 106 E HA 0.156 4.504 4.350 -0.003 0.000 0.327 106 E C 1.053 177.616 176.600 -0.062 0.000 0.690 106 E CA 0.449 56.798 56.400 -0.084 0.000 1.780 106 E CB -0.093 29.567 29.700 -0.067 0.000 2.148 106 E HN 0.128 nan 8.360 nan 0.000 0.465 107 E N 1.716 121.891 120.200 -0.042 0.000 2.335 107 E HA 0.040 4.389 4.350 -0.003 0.000 0.191 107 E C -0.604 175.977 176.600 -0.031 0.000 1.077 107 E CA 0.105 56.490 56.400 -0.025 0.000 1.010 107 E CB -0.562 29.135 29.700 -0.005 0.000 1.141 107 E HN 0.150 nan 8.360 nan 0.000 0.452 108 D N -0.546 119.822 120.400 -0.054 0.000 2.358 108 D HA 0.291 4.930 4.640 -0.003 0.000 0.244 108 D C 0.145 176.413 176.300 -0.054 0.000 1.163 108 D CA -0.429 53.538 54.000 -0.055 0.000 0.945 108 D CB 1.843 42.598 40.800 -0.074 0.000 1.152 108 D HN 0.128 nan 8.370 nan 0.000 0.451 109 V N 3.258 123.139 119.914 -0.055 0.000 2.498 109 V HA 0.209 4.327 4.120 -0.003 0.000 0.279 109 V C -1.902 174.140 176.094 -0.087 0.000 1.048 109 V CA -1.307 60.956 62.300 -0.060 0.000 0.967 109 V CB 1.148 32.934 31.823 -0.063 0.000 0.988 109 V HN 0.438 nan 8.190 nan 0.000 0.473 110 P HA 0.144 nan 4.420 nan 0.000 0.271 110 P C -0.645 176.588 177.300 -0.111 0.000 1.220 110 P CA 0.072 63.126 63.100 -0.077 0.000 0.768 110 P CB 1.051 32.732 31.700 -0.033 0.000 0.848 111 V N 3.347 123.150 119.914 -0.185 0.000 2.481 111 V HA 0.477 4.595 4.120 -0.003 0.000 0.286 111 V C 0.741 176.778 176.094 -0.094 0.000 1.042 111 V CA -0.624 61.546 62.300 -0.217 0.000 0.928 111 V CB 1.215 32.733 31.823 -0.508 0.000 0.986 111 V HN 0.704 nan 8.190 nan 0.000 0.462 112 A N 4.798 127.599 122.820 -0.031 0.000 2.290 112 A HA 0.755 5.073 4.320 -0.003 0.000 0.310 112 A C -0.638 176.998 177.584 0.087 0.000 1.202 112 A CA -0.421 51.645 52.037 0.048 0.000 0.837 112 A CB 0.941 19.972 19.000 0.051 0.000 1.139 112 A HN 0.671 nan 8.150 nan 0.000 0.509 113 V N 3.311 123.310 119.914 0.140 0.000 2.444 113 V HA 0.384 4.503 4.120 -0.003 0.000 0.294 113 V C -0.120 176.097 176.094 0.204 0.000 1.022 113 V CA -0.602 61.800 62.300 0.170 0.000 0.850 113 V CB 1.490 33.382 31.823 0.114 0.000 0.992 113 V HN 0.942 nan 8.190 nan 0.000 0.426 114 E N 4.279 124.635 120.200 0.260 0.000 2.166 114 E HA 0.382 4.731 4.350 -0.003 0.000 0.275 114 E C -1.037 175.622 176.600 0.098 0.000 0.941 114 E CA -0.452 56.049 56.400 0.168 0.000 0.784 114 E CB 1.970 31.773 29.700 0.172 0.000 1.115 114 E HN 0.825 nan 8.360 nan 0.000 0.399 115 E N 3.171 123.381 120.200 0.017 0.000 2.155 115 E HA 0.269 4.617 4.350 -0.003 0.000 0.264 115 E C -0.947 175.601 176.600 -0.087 0.000 0.886 115 E CA -0.563 55.841 56.400 0.006 0.000 0.752 115 E CB 1.124 30.833 29.700 0.015 0.000 1.133 115 E HN 0.355 nan 8.360 nan 0.000 0.414 116 S N 3.130 118.804 115.700 -0.043 0.000 2.563 116 S HA -0.051 4.418 4.470 -0.003 0.000 0.284 116 S C 0.521 175.073 174.600 -0.079 0.000 1.331 116 S CA -0.140 58.003 58.200 -0.095 0.000 1.047 116 S CB 0.185 63.419 63.200 0.057 0.000 0.859 116 S HN 0.498 nan 8.310 nan 0.000 0.514 117 Y N 1.692 122.009 120.300 0.029 0.000 2.274 117 Y HA -0.153 4.395 4.550 -0.003 0.000 0.290 117 Y C 2.818 178.724 175.900 0.009 0.000 1.145 117 Y CA 1.228 59.338 58.100 0.015 0.000 1.203 117 Y CB -0.885 37.580 38.460 0.008 0.000 0.984 117 Y HN 0.771 nan 8.280 nan 0.000 0.533 118 S N -1.396 114.398 115.700 0.157 0.000 2.461 118 S HA 0.144 4.613 4.470 -0.003 0.000 0.228 118 S C 2.007 176.620 174.600 0.023 0.000 1.005 118 S CA 0.652 58.898 58.200 0.077 0.000 0.942 118 S CB -0.492 62.743 63.200 0.057 0.000 0.776 118 S HN 0.636 nan 8.310 nan 0.000 0.514 119 G N 1.581 110.390 108.800 0.015 0.000 2.159 119 G HA2 -0.268 3.691 3.960 -0.003 0.000 0.256 119 G HA3 -0.268 3.691 3.960 -0.003 0.000 0.256 119 G C 0.717 175.570 174.900 -0.079 0.000 0.977 119 G CA 0.329 45.421 45.100 -0.014 0.000 0.652 119 G HN 0.508 nan 8.290 nan 0.000 0.531 120 N N -0.649 117.955 118.700 -0.161 0.000 2.376 120 N HA 0.147 4.885 4.740 -0.003 0.000 0.177 120 N C 0.316 175.452 175.510 -0.624 0.000 1.024 120 N CA 1.060 53.847 53.050 -0.438 0.000 0.893 120 N CB 0.100 38.209 38.487 -0.629 0.000 0.980 120 N HN 0.605 nan 8.380 nan 0.000 0.439 121 Y N -0.591 119.738 120.300 0.048 0.000 2.553 121 Y HA 0.573 5.122 4.550 -0.002 0.000 0.347 121 Y C -0.415 175.533 175.900 0.080 0.000 1.019 121 Y CA -0.903 57.240 58.100 0.071 0.000 1.032 121 Y CB 2.288 40.787 38.460 0.064 0.000 1.284 121 Y HN -0.309 nan 8.280 nan 0.000 0.466 122 I N 2.651 123.412 120.570 0.319 0.000 2.499 122 I HA 0.446 4.615 4.170 -0.003 0.000 0.288 122 I C -1.376 174.940 176.117 0.332 0.000 1.048 122 I CA -1.014 60.440 61.300 0.256 0.000 1.062 122 I CB 2.070 40.191 38.000 0.202 0.000 1.238 122 I HN 0.262 nan 8.210 nan 0.000 0.426 123 V N 6.912 127.008 119.914 0.303 0.000 2.384 123 V HA 0.352 4.470 4.120 -0.003 0.000 0.287 123 V C -0.100 176.214 176.094 0.367 0.000 1.020 123 V CA -0.712 61.804 62.300 0.361 0.000 0.850 123 V CB 1.964 34.006 31.823 0.366 0.000 0.987 123 V HN 0.378 nan 8.190 nan 0.000 0.436 124 V N 5.958 126.113 119.914 0.401 0.000 2.333 124 V HA 0.402 4.520 4.120 -0.003 0.000 0.274 124 V C -0.567 175.716 176.094 0.315 0.000 1.028 124 V CA -0.312 62.188 62.300 0.334 0.000 0.851 124 V CB 1.013 33.068 31.823 0.387 0.000 1.000 124 V HN 0.704 nan 8.190 nan 0.000 0.456 125 F N 4.027 123.935 119.950 -0.070 0.000 2.426 125 F HA 0.534 5.059 4.527 -0.003 0.000 0.348 125 F C -0.056 175.624 175.800 -0.201 0.000 1.124 125 F CA -0.730 57.122 58.000 -0.246 0.000 1.008 125 F CB 1.386 39.778 39.000 -1.014 0.000 1.139 125 F HN 0.426 nan 8.300 nan 0.000 0.452 126 D N 8.849 128.933 120.400 -0.526 0.000 2.396 126 D HA 0.264 4.902 4.640 -0.003 0.000 0.225 126 D C -1.619 174.232 176.300 -0.748 0.000 1.121 126 D CA -2.399 51.343 54.000 -0.430 0.000 0.853 126 D CB 1.740 42.401 40.800 -0.232 0.000 1.043 126 D HN 0.246 nan 8.370 nan 0.000 0.500 127 P HA -0.133 nan 4.420 nan 0.000 0.215 127 P C 0.199 177.426 177.300 -0.122 0.000 1.157 127 P CA 0.997 63.918 63.100 -0.297 0.000 0.874 127 P CB 0.783 32.496 31.700 0.022 0.000 0.790 128 L N -0.733 120.440 121.223 -0.084 0.000 2.376 128 L HA 0.272 4.610 4.340 -0.003 0.000 0.258 128 L C 0.789 177.631 176.870 -0.048 0.000 1.013 128 L CA -0.758 54.080 54.840 -0.003 0.000 0.822 128 L CB 2.094 44.168 42.059 0.026 0.000 1.388 128 L HN -0.199 nan 8.230 nan 0.000 0.413 129 D N -0.506 119.876 120.400 -0.029 0.000 2.328 129 D HA 0.231 4.870 4.640 -0.003 0.000 0.226 129 D C 0.347 176.627 176.300 -0.033 0.000 1.066 129 D CA 0.187 54.154 54.000 -0.056 0.000 0.861 129 D CB 0.665 41.417 40.800 -0.080 0.000 0.912 129 D HN 0.581 nan 8.370 nan 0.000 0.521 130 G N -1.308 107.482 108.800 -0.016 0.000 2.451 130 G HA2 0.376 4.334 3.960 -0.003 0.000 0.292 130 G HA3 0.376 4.334 3.960 -0.003 0.000 0.292 130 G C -0.391 174.510 174.900 0.001 0.000 1.427 130 G CA -0.222 44.876 45.100 -0.002 0.000 0.792 130 G HN 0.156 nan 8.290 nan 0.000 0.498 131 S N -1.632 114.072 115.700 0.007 0.000 2.730 131 S HA 0.500 4.968 4.470 -0.003 0.000 0.244 131 S C 0.523 175.131 174.600 0.014 0.000 1.022 131 S CA 0.489 58.693 58.200 0.006 0.000 1.014 131 S CB 0.606 63.805 63.200 -0.001 0.000 0.963 131 S HN 1.085 nan 8.310 nan 0.000 0.540 132 S N 1.195 116.908 115.700 0.022 0.000 2.451 132 S HA 0.454 4.922 4.470 -0.003 0.000 0.301 132 S C 0.684 175.298 174.600 0.025 0.000 1.116 132 S CA -0.631 57.586 58.200 0.027 0.000 1.093 132 S CB 0.726 63.950 63.200 0.041 0.000 1.017 132 S HN 0.261 nan 8.310 nan 0.000 0.482 133 N N 3.225 121.938 118.700 0.022 0.000 2.188 133 N HA -0.075 4.664 4.740 -0.003 0.000 0.184 133 N C 1.595 177.118 175.510 0.023 0.000 1.018 133 N CA 0.936 53.998 53.050 0.020 0.000 0.858 133 N CB -0.660 37.837 38.487 0.017 0.000 0.989 133 N HN 0.646 nan 8.380 nan 0.000 0.426 134 L N 1.525 122.764 121.223 0.027 0.000 2.012 134 L HA -0.138 4.201 4.340 -0.003 0.000 0.210 134 L C 1.019 177.906 176.870 0.028 0.000 1.073 134 L CA 1.900 56.758 54.840 0.030 0.000 0.748 134 L CB -0.527 41.554 42.059 0.038 0.000 0.891 134 L HN 0.005 nan 8.230 nan 0.000 0.431 135 D N -0.300 120.118 120.400 0.030 0.000 2.348 135 D HA 0.037 4.675 4.640 -0.003 0.000 0.216 135 D C 1.480 177.784 176.300 0.008 0.000 0.970 135 D CA 1.078 55.089 54.000 0.018 0.000 0.889 135 D CB 0.107 40.923 40.800 0.027 0.000 0.912 135 D HN 0.508 nan 8.370 nan 0.000 0.524 136 A N -0.076 122.755 122.820 0.018 0.000 2.535 136 A HA 0.551 4.869 4.320 -0.003 0.000 0.273 136 A C 1.888 179.486 177.584 0.024 0.000 1.267 136 A CA 0.379 52.429 52.037 0.022 0.000 0.940 136 A CB 0.214 19.230 19.000 0.027 0.000 1.101 136 A HN 0.083 nan 8.150 nan 0.000 0.521 137 A N 0.003 122.834 122.820 0.019 0.000 1.933 137 A HA 0.004 4.322 4.320 -0.003 0.000 0.218 137 A C 1.949 179.546 177.584 0.022 0.000 1.175 137 A CA 2.404 54.453 52.037 0.019 0.000 0.628 137 A CB -0.480 18.530 19.000 0.018 0.000 0.814 137 A HN 1.269 nan 8.150 nan 0.000 0.444 138 V N -4.244 115.683 119.914 0.022 0.000 3.572 138 V HA 0.383 4.502 4.120 -0.003 0.000 0.260 138 V C 0.542 176.659 176.094 0.037 0.000 1.324 138 V CA 0.884 63.200 62.300 0.026 0.000 1.068 138 V CB -0.409 31.425 31.823 0.020 0.000 0.837 138 V HN 0.903 nan 8.190 nan 0.000 0.450 139 S N -1.205 114.516 115.700 0.035 0.000 2.588 139 S HA 0.785 5.254 4.470 -0.003 0.000 0.269 139 S C -0.616 174.016 174.600 0.054 0.000 1.157 139 S CA 0.312 58.543 58.200 0.051 0.000 0.824 139 S CB 2.309 65.523 63.200 0.025 0.000 1.126 139 S HN 0.730 nan 8.310 nan 0.000 0.464 140 T N -0.784 113.828 114.554 0.097 0.000 2.653 140 T HA 0.831 5.180 4.350 -0.003 0.000 0.306 140 T C -0.710 174.068 174.700 0.129 0.000 1.426 140 T CA 0.129 62.294 62.100 0.108 0.000 1.008 140 T CB 0.871 69.822 68.868 0.138 0.000 1.692 140 T HN 2.201 nan 8.240 nan 0.000 0.483 141 G N 0.486 109.366 108.800 0.135 0.000 2.368 141 G HA2 0.510 4.469 3.960 -0.003 0.000 0.293 141 G HA3 0.510 4.469 3.960 -0.003 0.000 0.293 141 G C -1.560 173.366 174.900 0.043 0.000 1.467 141 G CA -0.372 44.711 45.100 -0.028 0.000 0.804 141 G HN 0.768 nan 8.290 nan 0.000 0.535 142 S N -0.644 115.070 115.700 0.023 0.000 2.565 142 S HA 0.789 5.257 4.470 -0.003 0.000 0.290 142 S C -0.213 174.359 174.600 -0.047 0.000 1.150 142 S CA -0.436 57.736 58.200 -0.046 0.000 1.058 142 S CB 1.198 64.463 63.200 0.108 0.000 1.032 142 S HN 0.534 nan 8.310 nan 0.000 0.510 143 I N 3.135 123.594 120.570 -0.186 0.000 2.545 143 I HA 0.608 4.777 4.170 -0.003 0.000 0.292 143 I C -1.118 174.991 176.117 -0.013 0.000 1.040 143 I CA -0.857 60.382 61.300 -0.100 0.000 1.068 143 I CB 1.627 39.537 38.000 -0.150 0.000 1.251 143 I HN 0.685 nan 8.210 nan 0.000 0.424 144 F N 2.712 122.662 119.950 -0.001 0.000 2.626 144 F HA 0.967 5.493 4.527 -0.002 0.000 0.311 144 F C -0.420 175.439 175.800 0.098 0.000 1.088 144 F CA -0.958 57.106 58.000 0.107 0.000 0.949 144 F CB 1.688 40.869 39.000 0.303 0.000 1.322 144 F HN 0.425 nan 8.300 nan 0.000 0.461 145 G N 1.823 110.800 108.800 0.296 0.000 2.638 145 G HA2 0.676 4.634 3.960 -0.003 0.000 0.302 145 G HA3 0.676 4.634 3.960 -0.003 0.000 0.302 145 G C -1.948 173.029 174.900 0.129 0.000 1.365 145 G CA -0.964 44.181 45.100 0.076 0.000 0.987 145 G HN 0.800 nan 8.290 nan 0.000 0.495 146 I N 1.559 122.092 120.570 -0.061 0.000 2.389 146 I HA 0.388 4.556 4.170 -0.003 0.000 0.288 146 I C -0.916 175.102 176.117 -0.165 0.000 0.999 146 I CA -0.735 60.589 61.300 0.040 0.000 1.129 146 I CB 1.498 39.555 38.000 0.095 0.000 1.288 146 I HN 0.401 nan 8.210 nan 0.000 0.444 147 Y N 3.040 123.433 120.300 0.155 0.000 2.528 147 Y HA 0.441 4.989 4.550 -0.003 0.000 0.335 147 Y C 0.503 176.501 175.900 0.162 0.000 1.093 147 Y CA -0.854 57.314 58.100 0.113 0.000 1.134 147 Y CB 1.973 40.472 38.460 0.064 0.000 1.253 147 Y HN 0.368 nan 8.280 nan 0.000 0.478 148 S N 4.438 120.292 115.700 0.258 0.000 2.577 148 S HA 0.403 4.871 4.470 -0.003 0.000 0.294 148 S C -2.638 172.013 174.600 0.084 0.000 1.161 148 S CA -1.685 56.590 58.200 0.125 0.000 1.143 148 S CB -0.018 63.225 63.200 0.072 0.000 0.991 148 S HN 0.367 nan 8.310 nan 0.000 0.475 149 P HA 0.333 nan 4.420 nan 0.000 0.276 149 P C -0.285 177.016 177.300 0.001 0.000 1.261 149 P CA -0.389 62.728 63.100 0.029 0.000 0.800 149 P CB 0.851 32.568 31.700 0.028 0.000 1.066 150 N N -0.872 117.826 118.700 -0.003 0.000 2.294 150 N HA 0.069 4.808 4.740 -0.003 0.000 0.186 150 N C -0.239 175.266 175.510 -0.008 0.000 1.107 150 N CA 0.167 53.213 53.050 -0.008 0.000 0.884 150 N CB 0.330 38.813 38.487 -0.007 0.000 1.030 150 N HN 0.445 nan 8.380 nan 0.000 0.482 151 D N -0.709 119.687 120.400 -0.007 0.000 2.553 151 D HA 0.476 5.114 4.640 -0.003 0.000 0.249 151 D C -0.536 175.764 176.300 0.001 0.000 1.062 151 D CA -0.311 53.686 54.000 -0.004 0.000 1.085 151 D CB 0.987 41.783 40.800 -0.006 0.000 1.350 151 D HN 0.043 nan 8.370 nan 0.000 0.575 152 E N -0.400 119.803 120.200 0.005 0.000 2.155 152 E HA 0.466 4.815 4.350 -0.003 0.000 0.264 152 E C -0.157 176.450 176.600 0.011 0.000 0.886 152 E CA -0.644 55.763 56.400 0.012 0.000 0.752 152 E CB 0.381 30.091 29.700 0.017 0.000 1.133 152 E HN 0.626 nan 8.360 nan 0.000 0.414 153 c N 1.904 120.511 118.600 0.012 0.000 2.520 153 c HA 0.298 4.866 4.570 -0.003 0.000 0.291 153 c C 0.837 174.937 174.090 0.017 0.000 1.364 153 c CA -0.235 56.100 56.329 0.010 0.000 1.781 153 c CB -0.415 42.099 42.510 0.006 0.000 2.171 153 c HN 0.770 nan 8.230 nan 0.000 0.516 154 L N 2.896 124.132 121.223 0.023 0.000 2.426 154 L HA 0.237 4.576 4.340 -0.003 0.000 0.271 154 L C -0.611 176.277 176.870 0.030 0.000 1.169 154 L CA -0.467 54.389 54.840 0.027 0.000 0.836 154 L CB -0.417 41.660 42.059 0.030 0.000 1.112 154 L HN 0.239 nan 8.230 nan 0.000 0.465 155 P HA 0.233 nan 4.420 nan 0.000 0.302 155 P C -0.280 177.045 177.300 0.042 0.000 1.393 155 P CA 0.369 63.488 63.100 0.031 0.000 0.818 155 P CB 0.096 31.812 31.700 0.026 0.000 1.974 156 D N -1.896 118.528 120.400 0.040 0.000 2.607 156 D HA 0.572 5.211 4.640 -0.003 0.000 0.253 156 D C 0.200 176.529 176.300 0.047 0.000 1.171 156 D CA -0.269 53.760 54.000 0.049 0.000 1.084 156 D CB 0.001 40.824 40.800 0.038 0.000 1.203 156 D HN 0.302 nan 8.370 nan 0.000 0.629 157 F N -1.880 118.099 119.950 0.047 0.000 2.635 157 F HA 0.917 5.443 4.527 -0.003 0.000 0.362 157 F C 1.008 176.826 175.800 0.030 0.000 1.182 157 F CA -0.297 57.728 58.000 0.042 0.000 1.119 157 F CB 0.936 39.965 39.000 0.049 0.000 1.713 157 F HN 1.090 nan 8.300 nan 0.000 0.512 158 G N -2.506 106.310 108.800 0.026 0.000 2.690 158 G HA2 0.515 4.473 3.960 -0.003 0.000 0.291 158 G HA3 0.515 4.473 3.960 -0.003 0.000 0.291 158 G C -0.114 174.796 174.900 0.017 0.000 1.403 158 G CA 0.881 45.993 45.100 0.020 0.000 0.864 158 G HN 1.181 nan 8.290 nan 0.000 0.480 159 D N -1.514 118.894 120.400 0.013 0.000 2.107 159 D HA 0.249 4.887 4.640 -0.003 0.000 0.204 159 D C 1.491 177.797 176.300 0.011 0.000 0.978 159 D CA 1.868 55.874 54.000 0.011 0.000 0.852 159 D CB -0.529 40.276 40.800 0.008 0.000 1.008 159 D HN 0.879 nan 8.370 nan 0.000 0.458 160 D N -0.642 119.765 120.400 0.011 0.000 2.670 160 D HA 0.477 5.116 4.640 -0.003 0.000 0.255 160 D C 0.381 176.689 176.300 0.012 0.000 1.286 160 D CA 0.362 54.368 54.000 0.011 0.000 0.830 160 D CB 0.076 40.882 40.800 0.009 0.000 1.065 160 D HN 0.296 nan 8.370 nan 0.000 0.486 161 S N 1.515 117.224 115.700 0.015 0.000 3.483 161 S HA 0.103 4.572 4.470 -0.003 0.000 0.274 161 S C 1.421 176.032 174.600 0.018 0.000 1.289 161 S CA -0.060 58.150 58.200 0.017 0.000 0.938 161 S CB -0.070 63.142 63.200 0.019 0.000 1.453 161 S HN 0.613 nan 8.310 nan 0.000 0.494 162 D N 1.696 122.106 120.400 0.017 0.000 2.178 162 D HA -0.130 4.509 4.640 -0.003 0.000 0.201 162 D C -0.118 176.195 176.300 0.020 0.000 0.980 162 D CA 0.620 54.631 54.000 0.018 0.000 0.842 162 D CB -0.050 40.759 40.800 0.015 0.000 0.948 162 D HN 0.361 nan 8.370 nan 0.000 0.472 163 D N -0.065 120.347 120.400 0.020 0.000 2.295 163 D HA 0.164 4.802 4.640 -0.003 0.000 0.248 163 D C 0.367 176.682 176.300 0.026 0.000 1.154 163 D CA -0.319 53.694 54.000 0.022 0.000 0.857 163 D CB 1.175 41.987 40.800 0.020 0.000 1.117 163 D HN 0.034 nan 8.370 nan 0.000 0.468 164 N N 0.134 118.852 118.700 0.030 0.000 2.424 164 N HA -0.028 4.711 4.740 -0.003 0.000 0.178 164 N C -0.136 175.394 175.510 0.033 0.000 1.060 164 N CA 0.142 53.213 53.050 0.035 0.000 0.901 164 N CB 0.241 38.754 38.487 0.043 0.000 0.979 164 N HN 0.285 nan 8.380 nan 0.000 0.451 165 T N 2.204 116.775 114.554 0.029 0.000 2.718 165 T HA -0.086 4.263 4.350 -0.003 0.000 0.265 165 T C 0.369 175.085 174.700 0.027 0.000 1.014 165 T CA 0.427 62.544 62.100 0.027 0.000 1.172 165 T CB -0.029 68.854 68.868 0.025 0.000 1.007 165 T HN 0.139 nan 8.240 nan 0.000 0.500 166 L N 2.999 124.239 121.223 0.027 0.000 2.371 166 L HA 0.488 4.826 4.340 -0.003 0.000 0.272 166 L C 1.363 178.248 176.870 0.025 0.000 1.124 166 L CA -0.651 54.204 54.840 0.025 0.000 0.816 166 L CB 0.426 42.499 42.059 0.024 0.000 1.129 166 L HN 0.744 nan 8.230 nan 0.000 0.448 167 G N 0.707 109.520 108.800 0.021 0.000 2.547 167 G HA2 0.255 4.213 3.960 -0.003 0.000 0.291 167 G HA3 0.255 4.213 3.960 -0.003 0.000 0.291 167 G C 0.805 175.716 174.900 0.018 0.000 1.211 167 G CA -0.301 44.812 45.100 0.021 0.000 0.950 167 G HN 0.676 nan 8.290 nan 0.000 0.504 168 T N 0.292 114.857 114.554 0.018 0.000 2.685 168 T HA -0.142 4.207 4.350 -0.003 0.000 0.268 168 T C 2.686 177.390 174.700 0.005 0.000 1.034 168 T CA 2.556 64.664 62.100 0.014 0.000 1.149 168 T CB -0.413 68.465 68.868 0.017 0.000 0.860 168 T HN 0.777 nan 8.240 nan 0.000 0.449 169 E N 1.569 121.773 120.200 0.006 0.000 2.047 169 E HA -0.176 4.173 4.350 -0.003 0.000 0.191 169 E C 1.893 178.494 176.600 0.001 0.000 0.987 169 E CA 1.557 57.958 56.400 0.003 0.000 0.799 169 E CB -0.830 28.873 29.700 0.005 0.000 0.752 169 E HN 0.759 nan 8.360 nan 0.000 0.449 170 E N 0.212 120.415 120.200 0.005 0.000 2.106 170 E HA -0.120 4.229 4.350 -0.003 0.000 0.192 170 E C 2.400 179.001 176.600 0.001 0.000 0.984 170 E CA 1.245 57.649 56.400 0.006 0.000 0.806 170 E CB -0.033 29.675 29.700 0.013 0.000 0.750 170 E HN 0.633 nan 8.360 nan 0.000 0.458 171 Q N 0.031 119.830 119.800 -0.002 0.000 2.167 171 Q HA -0.152 4.187 4.340 -0.003 0.000 0.202 171 Q C 2.169 178.153 176.000 -0.027 0.000 0.970 171 Q CA 1.049 56.844 55.803 -0.013 0.000 0.855 171 Q CB -0.055 28.668 28.738 -0.025 0.000 0.911 171 Q HN -0.000 nan 8.270 nan 0.000 0.438 172 R N 0.648 121.134 120.500 -0.024 0.000 2.066 172 R HA -0.105 4.233 4.340 -0.003 0.000 0.232 172 R C 2.251 178.531 176.300 -0.033 0.000 1.131 172 R CA 1.451 57.533 56.100 -0.031 0.000 0.955 172 R CB -1.110 29.177 30.300 -0.021 0.000 0.851 172 R HN 0.349 nan 8.270 nan 0.000 0.432 173 c N -0.222 118.363 118.600 -0.024 0.000 2.413 173 c HA -0.006 4.562 4.570 -0.003 0.000 0.276 173 c C 2.453 176.520 174.090 -0.038 0.000 1.248 173 c CA 0.759 57.073 56.329 -0.025 0.000 1.742 173 c CB -1.033 41.469 42.510 -0.013 0.000 2.017 173 c HN 0.625 nan 8.230 nan 0.000 0.481 174 I N 0.197 120.745 120.570 -0.036 0.000 2.252 174 I HA -0.130 4.039 4.170 -0.003 0.000 0.245 174 I C 2.475 178.531 176.117 -0.101 0.000 1.102 174 I CA 1.276 62.544 61.300 -0.053 0.000 1.385 174 I CB -0.400 37.592 38.000 -0.013 0.000 1.064 174 I HN 0.169 nan 8.210 nan 0.000 0.414 175 V N 1.157 121.017 119.914 -0.089 0.000 2.407 175 V HA -0.252 3.866 4.120 -0.003 0.000 0.248 175 V C 2.088 178.107 176.094 -0.124 0.000 1.055 175 V CA 1.789 64.013 62.300 -0.126 0.000 1.049 175 V CB -0.746 31.014 31.823 -0.106 0.000 0.662 175 V HN 0.453 nan 8.190 nan 0.000 0.455 176 N N -0.267 118.380 118.700 -0.089 0.000 2.300 176 N HA -0.058 4.680 4.740 -0.003 0.000 0.179 176 N C 1.651 177.113 175.510 -0.079 0.000 1.016 176 N CA 0.967 53.973 53.050 -0.073 0.000 0.876 176 N CB -0.043 38.414 38.487 -0.049 0.000 0.979 176 N HN 0.330 nan 8.380 nan 0.000 0.432 177 V N 0.360 120.220 119.914 -0.090 0.000 2.649 177 V HA -0.032 4.087 4.120 -0.003 0.000 0.248 177 V C 0.626 176.634 176.094 -0.144 0.000 1.054 177 V CA 0.618 62.866 62.300 -0.086 0.000 1.073 177 V CB -0.006 31.780 31.823 -0.061 0.000 0.699 177 V HN 0.224 nan 8.190 nan 0.000 0.463 178 C N 2.700 121.832 119.300 -0.280 0.000 2.289 178 C HA 0.415 4.873 4.460 -0.003 0.000 0.340 178 C C 0.211 174.964 174.990 -0.395 0.000 1.152 178 C CA -0.930 57.721 59.018 -0.611 0.000 1.650 178 C CB -1.084 26.025 27.740 -1.051 0.000 2.203 178 C HN 0.405 nan 8.230 nan 0.000 0.511 179 Q N 3.527 123.252 119.800 -0.124 0.000 2.425 179 Q HA 0.213 4.551 4.340 -0.003 0.000 0.254 179 Q C -1.813 174.268 176.000 0.135 0.000 1.032 179 Q CA -1.807 53.995 55.803 -0.003 0.000 0.798 179 Q CB 1.782 30.518 28.738 -0.002 0.000 1.210 179 Q HN 0.412 nan 8.270 nan 0.000 0.491 180 P HA -0.185 nan 4.420 nan 0.000 0.216 180 P C 1.132 178.424 177.300 -0.013 0.000 1.154 180 P CA 1.604 64.766 63.100 0.104 0.000 0.865 180 P CB 0.363 32.097 31.700 0.057 0.000 0.789 181 G N -1.356 107.445 108.800 0.001 0.000 2.572 181 G HA2 -0.125 3.833 3.960 -0.003 0.000 0.216 181 G HA3 -0.125 3.833 3.960 -0.003 0.000 0.216 181 G C 1.306 176.199 174.900 -0.011 0.000 1.133 181 G CA 1.040 46.135 45.100 -0.008 0.000 0.791 181 G HN 0.431 nan 8.290 nan 0.000 0.538 182 S N -0.235 115.464 115.700 -0.001 0.000 2.631 182 S HA 0.040 4.509 4.470 -0.003 0.000 0.246 182 S C 1.142 175.747 174.600 0.009 0.000 1.068 182 S CA 0.393 58.595 58.200 0.003 0.000 0.995 182 S CB 0.111 63.317 63.200 0.010 0.000 0.944 182 S HN 0.387 nan 8.310 nan 0.000 0.529 183 N N 0.775 119.498 118.700 0.037 0.000 2.240 183 N HA 0.258 4.996 4.740 -0.003 0.000 0.240 183 N C -0.561 174.971 175.510 0.036 0.000 1.277 183 N CA -0.476 52.613 53.050 0.065 0.000 0.873 183 N CB -0.191 38.360 38.487 0.107 0.000 1.222 183 N HN 0.342 nan 8.380 nan 0.000 0.507 184 L N 1.467 122.601 121.223 -0.149 0.000 2.342 184 L HA 0.386 4.725 4.340 -0.003 0.000 0.285 184 L C 0.667 177.255 176.870 -0.469 0.000 1.095 184 L CA -0.093 54.428 54.840 -0.531 0.000 0.843 184 L CB 0.160 41.806 42.059 -0.689 0.000 1.201 184 L HN 0.185 nan 8.230 nan 0.000 0.445 185 L N 4.643 125.706 121.223 -0.267 0.000 2.202 185 L HA 0.386 4.725 4.340 -0.003 0.000 0.205 185 L C 0.878 177.771 176.870 0.037 0.000 1.083 185 L CA 0.656 55.456 54.840 -0.068 0.000 0.790 185 L CB -0.310 41.786 42.059 0.061 0.000 0.942 185 L HN 0.767 nan 8.230 nan 0.000 0.452 186 A N -0.682 122.146 122.820 0.014 0.000 2.587 186 A HA 0.866 5.184 4.320 -0.003 0.000 0.293 186 A C -1.409 176.246 177.584 0.118 0.000 1.087 186 A CA 0.000 52.147 52.037 0.182 0.000 0.692 186 A CB 1.636 20.742 19.000 0.178 0.000 1.291 186 A HN 0.052 nan 8.150 nan 0.000 0.407 187 A N -0.362 122.540 122.820 0.136 0.000 2.606 187 A HA 1.002 5.321 4.320 -0.003 0.000 0.293 187 A C -0.183 177.140 177.584 -0.435 0.000 1.082 187 A CA 0.016 51.976 52.037 -0.129 0.000 0.685 187 A CB 1.326 20.385 19.000 0.097 0.000 1.284 187 A HN 2.668 nan 8.150 nan 0.000 0.408 188 G N -1.022 107.166 108.800 -1.021 0.000 2.430 188 G HA2 0.716 4.675 3.960 -0.003 0.000 0.300 188 G HA3 0.716 4.675 3.960 -0.003 0.000 0.300 188 G C -1.467 172.844 174.900 -0.982 0.000 1.330 188 G CA 0.291 44.773 45.100 -1.029 0.000 0.813 188 G HN 2.184 nan 8.290 nan 0.000 0.487 189 Y N -2.909 117.023 120.300 -0.613 0.000 2.638 189 Y HA 0.752 5.300 4.550 -0.003 0.000 0.335 189 Y C -0.959 174.782 175.900 -0.263 0.000 1.155 189 Y CA -1.654 56.255 58.100 -0.318 0.000 1.046 189 Y CB 1.390 39.710 38.460 -0.233 0.000 1.303 189 Y HN 0.890 nan 8.280 nan 0.000 0.460 190 C N 4.806 124.158 119.300 0.087 0.000 2.346 190 C HA 0.650 5.108 4.460 -0.003 0.000 0.326 190 C C -0.458 174.336 174.990 -0.327 0.000 1.224 190 C CA -0.669 58.323 59.018 -0.044 0.000 1.408 190 C CB 0.058 27.891 27.740 0.155 0.000 2.089 190 C HN 0.974 nan 8.230 nan 0.000 0.456 191 M N 5.919 125.388 119.600 -0.219 0.000 2.188 191 M HA 0.462 4.941 4.480 -0.003 0.000 0.357 191 M C -1.607 174.466 176.300 -0.377 0.000 1.204 191 M CA -0.063 55.054 55.300 -0.306 0.000 1.095 191 M CB 0.683 33.176 32.600 -0.178 0.000 1.604 191 M HN 0.745 nan 8.290 nan 0.000 0.464 192 Y N 4.135 124.483 120.300 0.079 0.000 2.478 192 Y HA 0.453 5.003 4.550 -0.001 0.000 0.329 192 Y C 0.321 176.246 175.900 0.042 0.000 0.967 192 Y CA -0.490 57.655 58.100 0.074 0.000 1.255 192 Y CB 0.546 39.053 38.460 0.077 0.000 1.103 192 Y HN 0.772 nan 8.280 nan 0.000 0.497 193 S N -0.601 115.183 115.700 0.140 0.000 3.642 193 S HA 0.252 4.720 4.470 -0.003 0.000 0.312 193 S C 1.098 175.747 174.600 0.081 0.000 1.117 193 S CA -0.061 58.193 58.200 0.089 0.000 1.104 193 S CB 0.399 63.629 63.200 0.049 0.000 1.397 193 S HN 0.391 nan 8.310 nan 0.000 0.756 194 S N 0.123 115.860 115.700 0.061 0.000 2.493 194 S HA 0.162 4.630 4.470 -0.003 0.000 0.243 194 S C 0.674 175.308 174.600 0.057 0.000 0.991 194 S CA 0.892 59.124 58.200 0.053 0.000 0.957 194 S CB -0.548 62.679 63.200 0.045 0.000 0.756 194 S HN 0.820 nan 8.310 nan 0.000 0.521 195 S N -0.604 115.136 115.700 0.066 0.000 2.564 195 S HA 0.617 5.086 4.470 -0.003 0.000 0.274 195 S C -1.235 173.418 174.600 0.089 0.000 1.124 195 S CA -0.714 57.528 58.200 0.071 0.000 0.869 195 S CB 1.959 65.200 63.200 0.068 0.000 1.105 195 S HN 0.140 nan 8.310 nan 0.000 0.472 196 V N 5.266 125.254 119.914 0.123 0.000 2.328 196 V HA 0.510 4.629 4.120 -0.003 0.000 0.278 196 V C -0.728 175.510 176.094 0.239 0.000 1.021 196 V CA -0.564 61.850 62.300 0.190 0.000 0.838 196 V CB 0.924 32.897 31.823 0.251 0.000 0.999 196 V HN 0.652 nan 8.190 nan 0.000 0.447 197 I N 5.285 125.940 120.570 0.141 0.000 2.378 197 I HA 0.423 4.592 4.170 -0.003 0.000 0.291 197 I C -0.575 175.604 176.117 0.104 0.000 0.992 197 I CA -0.688 60.688 61.300 0.126 0.000 1.154 197 I CB 1.553 39.496 38.000 -0.095 0.000 1.315 197 I HN 0.496 nan 8.210 nan 0.000 0.448 198 F N 6.991 126.911 119.950 -0.049 0.000 2.388 198 F HA 0.539 5.065 4.527 -0.002 0.000 0.358 198 F C -0.468 175.217 175.800 -0.191 0.000 1.122 198 F CA -0.524 57.322 58.000 -0.255 0.000 1.056 198 F CB 1.180 39.725 39.000 -0.759 0.000 1.155 198 F HN 0.121 nan 8.300 nan 0.000 0.461 199 V N 7.558 127.024 119.914 -0.747 0.000 2.398 199 V HA 0.541 4.660 4.120 -0.003 0.000 0.286 199 V C -0.876 174.814 176.094 -0.674 0.000 1.026 199 V CA -0.707 61.185 62.300 -0.679 0.000 0.868 199 V CB 1.435 32.623 31.823 -1.058 0.000 0.982 199 V HN 0.656 nan 8.190 nan 0.000 0.443 200 L N 4.390 125.446 121.223 -0.277 0.000 2.422 200 L HA 0.868 5.206 4.340 -0.003 0.000 0.264 200 L C -0.541 176.366 176.870 0.061 0.000 0.984 200 L CA 0.174 54.943 54.840 -0.118 0.000 0.819 200 L CB 2.571 44.683 42.059 0.088 0.000 1.330 200 L HN 0.685 nan 8.230 nan 0.000 0.410 201 T N 4.870 119.463 114.554 0.065 0.000 2.928 201 T HA 0.518 4.866 4.350 -0.003 0.000 0.296 201 T C 0.226 175.051 174.700 0.209 0.000 1.000 201 T CA -0.410 61.765 62.100 0.125 0.000 0.989 201 T CB 0.599 69.399 68.868 -0.114 0.000 1.005 201 T HN 0.635 nan 8.240 nan 0.000 0.442 202 I N 2.116 122.856 120.570 0.283 0.000 3.816 202 I HA 0.630 4.798 4.170 -0.003 0.000 0.334 202 I C 1.220 177.483 176.117 0.244 0.000 1.551 202 I CA -0.310 61.145 61.300 0.259 0.000 1.153 202 I CB -0.053 38.082 38.000 0.224 0.000 1.197 202 I HN 0.854 nan 8.210 nan 0.000 0.439 203 G N 2.074 111.022 108.800 0.247 0.000 2.195 203 G HA2 -0.236 3.723 3.960 -0.003 0.000 0.224 203 G HA3 -0.236 3.723 3.960 -0.003 0.000 0.224 203 G C 0.290 175.283 174.900 0.155 0.000 0.990 203 G CA -0.191 45.057 45.100 0.247 0.000 0.639 203 G HN 0.476 nan 8.290 nan 0.000 0.514 204 K N 0.598 121.103 120.400 0.176 0.000 3.271 204 K HA 0.537 4.856 4.320 -0.003 0.000 0.192 204 K C 0.512 177.258 176.600 0.243 0.000 1.108 204 K CA 0.110 56.504 56.287 0.179 0.000 0.902 204 K CB 1.074 33.681 32.500 0.178 0.000 0.889 204 K HN 1.502 nan 8.250 nan 0.000 0.520 205 G N -0.010 108.859 108.800 0.116 0.000 2.612 205 G HA2 -0.166 3.792 3.960 -0.003 0.000 0.686 205 G HA3 -0.166 3.792 3.960 -0.003 0.000 0.686 205 G C -1.084 173.803 174.900 -0.021 0.000 1.274 205 G CA -1.163 43.938 45.100 0.001 0.000 0.849 205 G HN 0.031 nan 8.290 nan 0.000 0.595 206 V N 0.707 120.457 119.914 -0.273 0.000 2.427 206 V HA 0.743 4.862 4.120 -0.003 0.000 0.286 206 V C -0.265 175.494 176.094 -0.558 0.000 1.034 206 V CA -0.371 61.775 62.300 -0.257 0.000 0.893 206 V CB 1.189 32.868 31.823 -0.241 0.000 0.982 206 V HN 0.611 nan 8.190 nan 0.000 0.452 207 F N 3.091 122.919 119.950 -0.204 0.000 2.507 207 F HA 0.648 5.173 4.527 -0.003 0.000 0.325 207 F C -0.030 175.523 175.800 -0.412 0.000 1.116 207 F CA -0.844 56.930 58.000 -0.377 0.000 0.930 207 F CB 2.076 40.733 39.000 -0.571 0.000 1.146 207 F HN 0.156 nan 8.300 nan 0.000 0.447 208 V N 4.098 123.771 119.914 -0.402 0.000 2.417 208 V HA 0.439 4.558 4.120 -0.003 0.000 0.291 208 V C -0.770 175.053 176.094 -0.450 0.000 1.024 208 V CA -0.872 61.254 62.300 -0.290 0.000 0.861 208 V CB 1.219 32.930 31.823 -0.187 0.000 0.985 208 V HN 0.490 nan 8.190 nan 0.000 0.436 209 F N 1.603 121.558 119.950 0.008 0.000 2.507 209 F HA 0.581 5.106 4.527 -0.003 0.000 0.325 209 F C 0.586 176.528 175.800 0.236 0.000 1.116 209 F CA -0.504 57.557 58.000 0.101 0.000 0.930 209 F CB 2.232 41.281 39.000 0.082 0.000 1.146 209 F HN 0.324 nan 8.300 nan 0.000 0.447 210 T N 4.379 119.160 114.554 0.379 0.000 2.794 210 T HA 0.394 4.742 4.350 -0.003 0.000 0.280 210 T C -0.730 174.149 174.700 0.298 0.000 0.987 210 T CA -0.487 61.799 62.100 0.311 0.000 0.993 210 T CB 1.279 70.242 68.868 0.158 0.000 0.939 210 T HN 0.369 nan 8.240 nan 0.000 0.449 211 L N 3.530 124.859 121.223 0.177 0.000 2.360 211 L HA 0.311 4.649 4.340 -0.003 0.000 0.276 211 L C 0.082 176.895 176.870 -0.094 0.000 1.121 211 L CA -0.057 54.660 54.840 -0.206 0.000 0.845 211 L CB 0.407 42.221 42.059 -0.408 0.000 1.143 211 L HN 0.491 nan 8.230 nan 0.000 0.452 212 D N 6.920 127.260 120.400 -0.100 0.000 2.380 212 D HA 0.229 4.868 4.640 -0.003 0.000 0.230 212 D C -1.823 174.400 176.300 -0.128 0.000 1.154 212 D CA -1.836 52.130 54.000 -0.056 0.000 0.859 212 D CB 1.823 42.650 40.800 0.046 0.000 1.045 212 D HN 0.400 nan 8.370 nan 0.000 0.495 213 P HA -0.131 nan 4.420 nan 0.000 0.216 213 P C 1.727 178.908 177.300 -0.200 0.000 1.150 213 P CA 0.825 63.842 63.100 -0.137 0.000 0.843 213 P CB 0.397 32.035 31.700 -0.103 0.000 0.787 214 L N -2.378 118.646 121.223 -0.333 0.000 1.976 214 L HA -0.183 4.155 4.340 -0.003 0.000 0.209 214 L C 1.984 178.495 176.870 -0.598 0.000 1.071 214 L CA 1.845 56.318 54.840 -0.613 0.000 0.746 214 L CB -0.979 40.397 42.059 -1.139 0.000 0.890 214 L HN 0.048 nan 8.230 nan 0.000 0.432 215 Y N -0.834 119.443 120.300 -0.038 0.000 2.458 215 Y HA 0.308 4.856 4.550 -0.002 0.000 0.256 215 Y C 1.562 177.426 175.900 -0.060 0.000 1.159 215 Y CA 0.040 58.117 58.100 -0.038 0.000 1.261 215 Y CB 0.169 38.614 38.460 -0.025 0.000 1.119 215 Y HN 0.291 nan 8.280 nan 0.000 0.524 216 G N 1.255 110.043 108.800 -0.021 0.000 2.305 216 G HA2 -0.260 3.699 3.960 -0.003 0.000 0.287 216 G HA3 -0.260 3.699 3.960 -0.003 0.000 0.287 216 G C -0.298 174.538 174.900 -0.106 0.000 1.036 216 G CA 0.280 45.331 45.100 -0.080 0.000 0.887 216 G HN 0.412 nan 8.290 nan 0.000 0.505 217 E N -1.320 118.819 120.200 -0.101 0.000 2.340 217 E HA 0.492 4.840 4.350 -0.003 0.000 0.273 217 E C -0.764 175.756 176.600 -0.132 0.000 0.891 217 E CA -0.975 55.371 56.400 -0.090 0.000 0.757 217 E CB 1.302 31.020 29.700 0.030 0.000 1.231 217 E HN 0.043 nan 8.360 nan 0.000 0.439 218 F N 1.217 121.168 119.950 0.001 0.000 2.438 218 F HA 0.158 4.685 4.527 -0.001 0.000 0.356 218 F C 0.369 176.262 175.800 0.155 0.000 1.099 218 F CA -0.282 57.745 58.000 0.045 0.000 1.185 218 F CB 0.784 39.718 39.000 -0.109 0.000 1.115 218 F HN 0.032 nan 8.300 nan 0.000 0.526 219 V N 5.539 125.684 119.914 0.384 0.000 2.459 219 V HA 0.231 4.350 4.120 -0.003 0.000 0.295 219 V C -0.324 175.946 176.094 0.292 0.000 1.029 219 V CA -1.077 61.407 62.300 0.306 0.000 0.874 219 V CB 1.715 33.645 31.823 0.180 0.000 0.985 219 V HN 0.480 nan 8.190 nan 0.000 0.438 220 L N 5.537 126.882 121.223 0.203 0.000 2.562 220 L HA 0.227 4.566 4.340 -0.003 0.000 0.271 220 L C 1.266 178.047 176.870 -0.148 0.000 1.167 220 L CA 1.291 55.988 54.840 -0.238 0.000 0.917 220 L CB 0.888 42.814 42.059 -0.223 0.000 1.187 220 L HN 0.923 nan 8.230 nan 0.000 0.482 221 T N 1.084 115.518 114.554 -0.200 0.000 3.010 221 T HA 0.236 4.585 4.350 -0.003 0.000 0.257 221 T C 0.447 175.064 174.700 -0.139 0.000 1.020 221 T CA -0.011 62.027 62.100 -0.104 0.000 0.938 221 T CB 0.017 68.864 68.868 -0.035 0.000 1.049 221 T HN 0.582 nan 8.240 nan 0.000 0.522 222 Q N 0.445 120.109 119.800 -0.227 0.000 2.313 222 Q HA 0.365 4.704 4.340 -0.003 0.000 0.260 222 Q C -2.019 173.800 176.000 -0.302 0.000 0.972 222 Q CA -0.405 55.265 55.803 -0.223 0.000 0.886 222 Q CB 1.867 30.477 28.738 -0.213 0.000 1.373 222 Q HN 0.408 nan 8.270 nan 0.000 0.416 223 E N 2.655 122.702 120.200 -0.256 0.000 2.202 223 E HA 0.355 4.704 4.350 -0.003 0.000 0.272 223 E C -0.596 175.681 176.600 -0.539 0.000 0.951 223 E CA -0.913 55.260 56.400 -0.379 0.000 0.813 223 E CB 0.998 30.697 29.700 -0.001 0.000 1.151 223 E HN 0.632 nan 8.360 nan 0.000 0.398 224 N N 1.782 119.895 118.700 -0.978 0.000 2.686 224 N HA -0.222 4.517 4.740 -0.003 0.000 0.261 224 N C -0.584 174.689 175.510 -0.394 0.000 1.001 224 N CA 0.515 53.203 53.050 -0.603 0.000 0.764 224 N CB -0.868 37.438 38.487 -0.300 0.000 0.898 224 N HN 0.535 nan 8.380 nan 0.000 0.544 225 L N 0.608 121.578 121.223 -0.423 0.000 2.490 225 L HA -0.045 4.293 4.340 -0.003 0.000 0.274 225 L C 0.325 177.051 176.870 -0.241 0.000 1.201 225 L CA 0.533 55.191 54.840 -0.304 0.000 0.869 225 L CB 0.433 42.307 42.059 -0.307 0.000 1.123 225 L HN 0.112 nan 8.230 nan 0.000 0.484 226 Q N 6.191 125.871 119.800 -0.199 0.000 2.325 226 Q HA 0.352 4.691 4.340 -0.003 0.000 0.270 226 Q C -0.599 175.308 176.000 -0.155 0.000 1.020 226 Q CA -0.491 55.218 55.803 -0.156 0.000 0.785 226 Q CB 2.542 31.207 28.738 -0.121 0.000 1.259 226 Q HN 0.705 nan 8.270 nan 0.000 0.452 227 I N 3.869 124.354 120.570 -0.142 0.000 2.441 227 I HA 0.215 4.383 4.170 -0.003 0.000 0.287 227 I C -2.079 173.985 176.117 -0.089 0.000 1.049 227 I CA -1.745 59.472 61.300 -0.138 0.000 1.381 227 I CB 1.210 39.130 38.000 -0.133 0.000 1.409 227 I HN 0.272 nan 8.210 nan 0.000 0.523 228 P HA -0.009 nan 4.420 nan 0.000 0.265 228 P C -0.114 177.175 177.300 -0.019 0.000 1.187 228 P CA -0.087 62.987 63.100 -0.044 0.000 0.766 228 P CB 0.406 32.086 31.700 -0.033 0.000 0.820 229 K N 0.479 120.874 120.400 -0.009 0.000 2.283 229 K HA 0.007 4.325 4.320 -0.003 0.000 0.202 229 K C 0.913 177.531 176.600 0.029 0.000 1.048 229 K CA 1.079 57.371 56.287 0.009 0.000 0.948 229 K CB -0.301 32.203 32.500 0.008 0.000 0.742 229 K HN 0.672 nan 8.250 nan 0.000 0.458 230 S N -1.800 113.915 115.700 0.025 0.000 2.638 230 S HA 0.779 5.248 4.470 -0.003 0.000 0.274 230 S C -0.402 174.212 174.600 0.024 0.000 1.157 230 S CA -0.474 57.750 58.200 0.041 0.000 0.826 230 S CB 2.635 65.856 63.200 0.036 0.000 1.139 230 S HN 0.150 nan 8.310 nan 0.000 0.474 231 G N 0.415 109.225 108.800 0.018 0.000 2.405 231 G HA2 0.392 4.351 3.960 -0.003 0.000 0.312 231 G HA3 0.392 4.351 3.960 -0.003 0.000 0.312 231 G C -1.441 173.391 174.900 -0.114 0.000 1.579 231 G CA -0.971 44.115 45.100 -0.023 0.000 0.933 231 G HN 0.625 nan 8.290 nan 0.000 0.628 232 K N 1.862 122.069 120.400 -0.321 0.000 2.737 232 K HA 0.382 4.701 4.320 -0.003 0.000 0.251 232 K C -0.145 176.234 176.600 -0.369 0.000 1.280 232 K CA 0.237 55.999 56.287 -0.875 0.000 1.219 232 K CB -0.104 31.868 32.500 -0.879 0.000 1.587 232 K HN 0.430 nan 8.250 nan 0.000 0.279 233 I N 1.112 121.722 120.570 0.065 0.000 2.607 233 I HA 0.276 4.445 4.170 -0.003 0.000 0.290 233 I C -0.870 175.540 176.117 0.487 0.000 1.129 233 I CA -1.445 60.010 61.300 0.257 0.000 1.042 233 I CB 1.499 39.573 38.000 0.124 0.000 1.242 233 I HN 0.177 nan 8.210 nan 0.000 0.421 234 Y N 2.790 123.306 120.300 0.360 0.000 2.425 234 Y HA 0.769 5.317 4.550 -0.002 0.000 0.344 234 Y C -0.634 175.500 175.900 0.389 0.000 0.969 234 Y CA -1.035 57.307 58.100 0.403 0.000 1.052 234 Y CB 1.951 40.623 38.460 0.352 0.000 1.215 234 Y HN 0.404 nan 8.280 nan 0.000 0.451 235 S N 4.845 120.809 115.700 0.440 0.000 2.622 235 S HA 0.693 5.162 4.470 -0.003 0.000 0.283 235 S C -1.716 172.975 174.600 0.151 0.000 1.197 235 S CA -0.418 57.993 58.200 0.353 0.000 1.146 235 S CB -0.535 62.941 63.200 0.459 0.000 1.007 235 S HN 0.558 nan 8.310 nan 0.000 0.478 236 F N 2.390 122.324 119.950 -0.026 0.000 2.626 236 F HA 0.455 4.981 4.527 -0.002 0.000 0.311 236 F C 0.127 175.488 175.800 -0.730 0.000 1.088 236 F CA -1.161 56.672 58.000 -0.279 0.000 0.949 236 F CB 1.379 40.422 39.000 0.071 0.000 1.322 236 F HN 0.387 nan 8.300 nan 0.000 0.461 237 N N 1.656 119.994 118.700 -0.603 0.000 2.602 237 N HA 0.079 4.817 4.740 -0.003 0.000 0.238 237 N C 0.379 175.836 175.510 -0.090 0.000 1.084 237 N CA 0.245 52.940 53.050 -0.592 0.000 0.952 237 N CB 0.165 38.371 38.487 -0.469 0.000 1.244 237 N HN 0.649 nan 8.380 nan 0.000 0.512 238 E N 1.322 121.505 120.200 -0.028 0.000 2.515 238 E HA -0.069 4.280 4.350 -0.003 0.000 0.201 238 E C 1.283 177.753 176.600 -0.217 0.000 1.071 238 E CA 0.293 56.660 56.400 -0.055 0.000 0.880 238 E CB 0.120 29.841 29.700 0.035 0.000 0.828 238 E HN 0.731 nan 8.360 nan 0.000 0.540 239 G N 1.081 109.765 108.800 -0.193 0.000 2.484 239 G HA2 -0.212 3.746 3.960 -0.003 0.000 0.218 239 G HA3 -0.212 3.746 3.960 -0.003 0.000 0.218 239 G C 1.135 175.879 174.900 -0.259 0.000 1.130 239 G CA 0.232 45.229 45.100 -0.170 0.000 0.784 239 G HN 0.242 nan 8.290 nan 0.000 0.543 240 N N -0.865 117.567 118.700 -0.446 0.000 2.268 240 N HA 0.103 4.841 4.740 -0.003 0.000 0.204 240 N C 1.200 175.991 175.510 -1.198 0.000 1.124 240 N CA -0.465 52.203 53.050 -0.637 0.000 0.838 240 N CB 0.017 38.207 38.487 -0.495 0.000 0.994 240 N HN 0.346 nan 8.380 nan 0.000 0.489 241 Y N 2.043 121.633 120.300 -1.184 0.000 2.102 241 Y HA -0.259 4.289 4.550 -0.003 0.000 0.280 241 Y C 1.613 177.214 175.900 -0.498 0.000 1.178 241 Y CA 1.724 59.232 58.100 -0.987 0.000 1.146 241 Y CB 0.120 38.304 38.460 -0.461 0.000 0.968 241 Y HN -0.095 nan 8.280 nan 0.000 0.504 242 K N -0.062 120.155 120.400 -0.306 0.000 2.525 242 K HA 0.032 4.351 4.320 -0.003 0.000 0.192 242 K C 1.234 177.709 176.600 -0.208 0.000 1.029 242 K CA 0.511 56.660 56.287 -0.230 0.000 1.029 242 K CB -0.041 32.413 32.500 -0.075 0.000 0.814 242 K HN 0.412 nan 8.250 nan 0.000 0.503 243 L N -0.498 120.555 121.223 -0.283 0.000 2.616 243 L HA 0.149 4.487 4.340 -0.003 0.000 0.229 243 L C 0.286 177.173 176.870 0.028 0.000 1.110 243 L CA -0.405 54.355 54.840 -0.132 0.000 0.884 243 L CB 0.081 42.062 42.059 -0.129 0.000 1.115 243 L HN 0.120 nan 8.230 nan 0.000 0.481 244 W N 1.001 122.239 121.300 -0.103 0.000 2.253 244 W HA 0.246 4.904 4.660 -0.003 0.000 0.348 244 W C 0.331 176.786 176.519 -0.107 0.000 1.229 244 W CA -1.296 55.996 57.345 -0.090 0.000 1.335 244 W CB 0.237 29.625 29.460 -0.121 0.000 1.165 244 W HN -0.140 nan 8.180 nan 0.000 0.631 245 D N 0.822 121.330 120.400 0.180 0.000 2.357 245 D HA -0.022 4.617 4.640 -0.003 0.000 0.242 245 D C 1.341 177.664 176.300 0.038 0.000 1.153 245 D CA 0.012 54.059 54.000 0.078 0.000 0.918 245 D CB 0.745 41.584 40.800 0.066 0.000 1.181 245 D HN 0.239 nan 8.370 nan 0.000 0.435 246 E N 0.793 121.003 120.200 0.016 0.000 2.265 246 E HA -0.155 4.194 4.350 -0.003 0.000 0.196 246 E C 1.204 177.821 176.600 0.028 0.000 0.996 246 E CA 0.700 57.104 56.400 0.006 0.000 0.832 246 E CB -0.134 29.572 29.700 0.010 0.000 0.756 246 E HN 0.451 nan 8.360 nan 0.000 0.491 247 N N 0.490 119.210 118.700 0.033 0.000 2.028 247 N HA -0.173 4.565 4.740 -0.003 0.000 0.194 247 N C 1.803 177.338 175.510 0.042 0.000 1.050 247 N CA 0.877 53.955 53.050 0.046 0.000 0.848 247 N CB -0.198 38.300 38.487 0.018 0.000 1.038 247 N HN 0.004 nan 8.380 nan 0.000 0.423 248 L N 1.837 123.048 121.223 -0.020 0.000 2.083 248 L HA -0.104 4.235 4.340 -0.003 0.000 0.209 248 L C 1.728 178.591 176.870 -0.012 0.000 1.083 248 L CA 1.665 56.455 54.840 -0.084 0.000 0.752 248 L CB -0.363 41.580 42.059 -0.193 0.000 0.899 248 L HN 0.081 nan 8.230 nan 0.000 0.433 249 K N -0.570 119.845 120.400 0.025 0.000 2.063 249 K HA -0.218 4.100 4.320 -0.003 0.000 0.208 249 K C 2.083 178.735 176.600 0.087 0.000 1.048 249 K CA 1.800 58.108 56.287 0.034 0.000 0.928 249 K CB -0.149 32.254 32.500 -0.161 0.000 0.713 249 K HN 0.332 nan 8.250 nan 0.000 0.442 250 K N -0.090 120.346 120.400 0.061 0.000 2.097 250 K HA -0.181 4.137 4.320 -0.003 0.000 0.205 250 K C 2.073 178.631 176.600 -0.070 0.000 1.050 250 K CA 1.384 57.713 56.287 0.070 0.000 0.938 250 K CB -0.245 32.356 32.500 0.168 0.000 0.718 250 K HN 0.212 nan 8.250 nan 0.000 0.442 251 Y N 1.523 121.599 120.300 -0.374 0.000 2.145 251 Y HA -0.242 4.306 4.550 -0.003 0.000 0.286 251 Y C 1.846 177.351 175.900 -0.658 0.000 1.145 251 Y CA 1.283 58.828 58.100 -0.925 0.000 1.148 251 Y CB -0.005 37.898 38.460 -0.929 0.000 0.981 251 Y HN -0.102 nan 8.280 nan 0.000 0.507 252 I N 0.901 121.119 120.570 -0.585 0.000 2.226 252 I HA -0.288 3.881 4.170 -0.003 0.000 0.245 252 I C 1.804 177.614 176.117 -0.512 0.000 1.100 252 I CA 1.625 62.538 61.300 -0.644 0.000 1.374 252 I CB -1.278 36.629 38.000 -0.154 0.000 1.057 252 I HN 0.353 nan 8.210 nan 0.000 0.413 253 D N 1.012 121.255 120.400 -0.262 0.000 2.097 253 D HA -0.175 4.464 4.640 -0.003 0.000 0.195 253 D C 1.689 177.838 176.300 -0.252 0.000 0.989 253 D CA 1.228 55.115 54.000 -0.189 0.000 0.827 253 D CB -0.304 40.464 40.800 -0.053 0.000 0.966 253 D HN 0.279 nan 8.370 nan 0.000 0.456 254 D N -0.000 120.219 120.400 -0.302 0.000 2.264 254 D HA -0.053 4.586 4.640 -0.003 0.000 0.208 254 D C 2.105 178.173 176.300 -0.386 0.000 0.966 254 D CA 0.186 54.028 54.000 -0.265 0.000 0.864 254 D CB -0.132 40.564 40.800 -0.173 0.000 0.933 254 D HN 0.263 nan 8.370 nan 0.000 0.499 255 L N 0.042 120.870 121.223 -0.660 0.000 2.291 255 L HA -0.041 4.298 4.340 -0.003 0.000 0.214 255 L C 1.877 178.524 176.870 -0.372 0.000 1.120 255 L CA 0.826 55.172 54.840 -0.822 0.000 0.799 255 L CB -0.120 41.107 42.059 -1.387 0.000 0.925 255 L HN -0.075 nan 8.230 nan 0.000 0.446 256 K N -0.421 119.813 120.400 -0.275 0.000 2.459 256 K HA 0.025 4.344 4.320 -0.003 0.000 0.193 256 K C 0.227 176.795 176.600 -0.053 0.000 1.030 256 K CA 0.069 56.290 56.287 -0.109 0.000 1.026 256 K CB 0.239 32.671 32.500 -0.115 0.000 0.809 256 K HN 0.104 nan 8.250 nan 0.000 0.504 257 E N 2.830 122.990 120.200 -0.067 0.000 2.166 257 E HA 0.051 4.399 4.350 -0.003 0.000 0.279 257 E C -2.341 174.268 176.600 0.016 0.000 1.095 257 E CA -2.041 54.344 56.400 -0.025 0.000 0.888 257 E CB 0.671 30.352 29.700 -0.031 0.000 1.041 257 E HN 0.105 nan 8.360 nan 0.000 0.414 258 P HA 0.005 nan 4.420 nan 0.000 0.269 258 P C 0.588 177.907 177.300 0.031 0.000 1.263 258 P CA 0.086 63.205 63.100 0.032 0.000 0.813 258 P CB 0.758 32.470 31.700 0.020 0.000 0.868 259 G N 6.564 115.392 108.800 0.047 0.000 2.630 259 G HA2 -0.040 3.918 3.960 -0.003 0.000 0.195 259 G HA3 -0.040 3.918 3.960 -0.003 0.000 0.195 259 G C -0.912 174.004 174.900 0.027 0.000 1.493 259 G CA 0.228 45.353 45.100 0.042 0.000 0.890 259 G HN 0.347 nan 8.290 nan 0.000 0.475 260 P HA 0.032 nan 4.420 nan 0.000 0.198 260 P C 1.971 179.276 177.300 0.009 0.000 1.020 260 P CA 2.277 65.386 63.100 0.014 0.000 0.835 260 P CB -0.647 31.059 31.700 0.010 0.000 0.659 261 S N -1.024 114.678 115.700 0.004 0.000 2.584 261 S HA 0.175 4.643 4.470 -0.003 0.000 0.240 261 S C 1.428 176.030 174.600 0.003 0.000 0.975 261 S CA 1.291 59.492 58.200 0.001 0.000 0.949 261 S CB -1.439 61.759 63.200 -0.004 0.000 0.761 261 S HN 0.709 nan 8.310 nan 0.000 0.536 262 G N -1.637 107.167 108.800 0.008 0.000 2.142 262 G HA2 0.268 4.226 3.960 -0.003 0.000 0.225 262 G HA3 0.268 4.226 3.960 -0.003 0.000 0.225 262 G C -0.023 174.885 174.900 0.012 0.000 1.015 262 G CA 0.629 45.735 45.100 0.010 0.000 0.716 262 G HN 1.442 nan 8.290 nan 0.000 0.508 263 K N 0.958 121.366 120.400 0.013 0.000 2.425 263 K HA 0.867 5.186 4.320 -0.003 0.000 0.259 263 K C -1.718 174.904 176.600 0.035 0.000 0.978 263 K CA -1.179 55.116 56.287 0.015 0.000 0.883 263 K CB 2.015 34.514 32.500 -0.002 0.000 1.110 263 K HN 0.286 nan 8.250 nan 0.000 0.436 264 P HA 0.278 nan 4.420 nan 0.000 0.289 264 P C -0.574 176.833 177.300 0.178 0.000 1.299 264 P CA -0.547 62.629 63.100 0.127 0.000 0.766 264 P CB 0.356 32.115 31.700 0.099 0.000 1.226 265 Y N -0.667 119.666 120.300 0.055 0.000 2.457 265 Y HA 0.085 4.634 4.550 -0.003 0.000 0.341 265 Y C 1.398 177.395 175.900 0.161 0.000 1.240 265 Y CA 0.889 59.068 58.100 0.131 0.000 1.437 265 Y CB 0.130 38.715 38.460 0.207 0.000 1.328 265 Y HN 0.190 nan 8.280 nan 0.000 0.588 266 S N 1.296 117.129 115.700 0.221 0.000 2.554 266 S HA 0.735 5.204 4.470 -0.003 0.000 0.278 266 S C -0.492 174.109 174.600 0.002 0.000 1.242 266 S CA -0.766 57.490 58.200 0.093 0.000 1.051 266 S CB 0.954 64.164 63.200 0.016 0.000 0.986 266 S HN 0.707 nan 8.310 nan 0.000 0.502 267 A N 3.481 126.214 122.820 -0.145 0.000 2.303 267 A HA 0.803 5.121 4.320 -0.003 0.000 0.320 267 A C -0.457 177.022 177.584 -0.175 0.000 1.192 267 A CA -0.816 50.964 52.037 -0.430 0.000 0.821 267 A CB 0.612 19.321 19.000 -0.485 0.000 1.188 267 A HN 0.617 nan 8.150 nan 0.000 0.492 268 R N 1.321 121.754 120.500 -0.112 0.000 2.515 268 R HA 0.379 4.717 4.340 -0.003 0.000 0.291 268 R C -2.287 174.103 176.300 0.151 0.000 1.046 268 R CA -0.404 55.707 56.100 0.019 0.000 0.914 268 R CB 1.425 31.736 30.300 0.018 0.000 1.191 268 R HN 0.767 nan 8.270 nan 0.000 0.435 269 Y N 3.385 123.689 120.300 0.006 0.000 2.317 269 Y HA 0.313 4.861 4.550 -0.002 0.000 0.329 269 Y C 0.505 176.437 175.900 0.053 0.000 1.101 269 Y CA -0.444 57.690 58.100 0.055 0.000 1.228 269 Y CB 0.831 39.324 38.460 0.054 0.000 1.123 269 Y HN 0.621 nan 8.280 nan 0.000 0.457 270 I N 3.003 123.451 120.570 -0.202 0.000 2.333 270 I HA 0.021 4.189 4.170 -0.003 0.000 0.246 270 I C 1.845 177.813 176.117 -0.249 0.000 1.106 270 I CA 1.670 62.874 61.300 -0.159 0.000 1.411 270 I CB -0.126 37.804 38.000 -0.118 0.000 1.082 270 I HN 0.947 nan 8.210 nan 0.000 0.420 271 G N 0.269 108.737 108.800 -0.553 0.000 2.201 271 G HA2 -0.239 3.720 3.960 -0.003 0.000 0.212 271 G HA3 -0.239 3.720 3.960 -0.003 0.000 0.212 271 G C 0.572 175.361 174.900 -0.186 0.000 0.994 271 G CA 0.148 45.010 45.100 -0.397 0.000 0.644 271 G HN 0.354 nan 8.290 nan 0.000 0.508 272 S N 0.673 116.266 115.700 -0.179 0.000 2.422 272 S HA 0.534 5.003 4.470 -0.003 0.000 0.298 272 S C 1.523 176.031 174.600 -0.154 0.000 1.118 272 S CA 0.099 58.233 58.200 -0.111 0.000 1.083 272 S CB 1.059 64.211 63.200 -0.081 0.000 0.971 272 S HN 1.069 nan 8.310 nan 0.000 0.478 273 L N 7.163 128.310 121.223 -0.128 0.000 2.013 273 L HA -0.052 4.287 4.340 -0.003 0.000 0.212 273 L C 2.048 178.740 176.870 -0.297 0.000 1.073 273 L CA 2.098 56.810 54.840 -0.214 0.000 0.753 273 L CB -0.792 41.178 42.059 -0.147 0.000 0.890 273 L HN 0.623 nan 8.230 nan 0.000 0.432 274 V N 0.016 119.779 119.914 -0.252 0.000 2.358 274 V HA -0.169 3.949 4.120 -0.003 0.000 0.246 274 V C 2.603 178.562 176.094 -0.225 0.000 1.047 274 V CA 1.706 63.812 62.300 -0.324 0.000 1.035 274 V CB -1.516 30.125 31.823 -0.303 0.000 0.658 274 V HN 0.643 nan 8.190 nan 0.000 0.452 275 G N -0.452 108.261 108.800 -0.145 0.000 2.421 275 G HA2 -0.239 3.720 3.960 -0.003 0.000 0.216 275 G HA3 -0.239 3.720 3.960 -0.003 0.000 0.216 275 G C 1.298 176.159 174.900 -0.065 0.000 1.171 275 G CA 0.975 46.032 45.100 -0.071 0.000 0.775 275 G HN 0.481 nan 8.290 nan 0.000 0.543 276 D N -0.150 120.162 120.400 -0.146 0.000 2.144 276 D HA -0.085 4.553 4.640 -0.003 0.000 0.200 276 D C 2.004 178.197 176.300 -0.178 0.000 0.978 276 D CA 0.556 54.467 54.000 -0.149 0.000 0.833 276 D CB -0.204 40.474 40.800 -0.204 0.000 0.961 276 D HN 0.287 nan 8.370 nan 0.000 0.470 277 F N 1.098 120.786 119.950 -0.436 0.000 2.113 277 F HA -0.155 4.370 4.527 -0.003 0.000 0.297 277 F C 2.407 178.090 175.800 -0.196 0.000 1.103 277 F CA 1.427 59.194 58.000 -0.390 0.000 1.248 277 F CB -0.509 38.193 39.000 -0.497 0.000 0.999 277 F HN -0.025 nan 8.300 nan 0.000 0.475 278 H N 0.190 119.070 119.070 -0.316 0.000 2.352 278 H HA -0.144 4.411 4.556 -0.002 0.000 0.299 278 H C 2.581 177.797 175.328 -0.187 0.000 1.097 278 H CA 2.304 58.217 56.048 -0.225 0.000 1.311 278 H CB -0.274 29.464 29.762 -0.040 0.000 1.377 278 H HN 0.213 nan 8.280 nan 0.000 0.504 279 R N -0.597 119.850 120.500 -0.088 0.000 2.096 279 R HA -0.108 4.231 4.340 -0.003 0.000 0.235 279 R C 1.783 178.051 176.300 -0.053 0.000 1.127 279 R CA 1.800 57.903 56.100 0.006 0.000 0.968 279 R CB -0.209 30.148 30.300 0.095 0.000 0.861 279 R HN 0.376 nan 8.270 nan 0.000 0.440 280 T N 1.558 116.027 114.554 -0.142 0.000 2.821 280 T HA -0.131 4.218 4.350 -0.003 0.000 0.267 280 T C 1.639 176.175 174.700 -0.272 0.000 1.046 280 T CA 0.958 62.978 62.100 -0.133 0.000 1.139 280 T CB -0.146 68.664 68.868 -0.097 0.000 0.871 280 T HN 0.114 nan 8.240 nan 0.000 0.454 281 L N 0.678 121.601 121.223 -0.500 0.000 2.056 281 L HA 0.097 4.435 4.340 -0.003 0.000 0.207 281 L C 2.074 178.674 176.870 -0.449 0.000 1.078 281 L CA 1.541 56.070 54.840 -0.518 0.000 0.749 281 L CB -0.478 41.193 42.059 -0.646 0.000 0.901 281 L HN 0.255 nan 8.230 nan 0.000 0.433 282 L N -2.438 118.446 121.223 -0.565 0.000 2.127 282 L HA -0.124 4.214 4.340 -0.003 0.000 0.203 282 L C 1.582 177.996 176.870 -0.759 0.000 1.080 282 L CA 0.989 55.386 54.840 -0.739 0.000 0.768 282 L CB -0.360 41.061 42.059 -1.063 0.000 0.924 282 L HN 0.253 nan 8.230 nan 0.000 0.444 283 Y N -0.392 119.811 120.300 -0.161 0.000 2.467 283 Y HA 0.431 4.979 4.550 -0.003 0.000 0.250 283 Y C 1.314 177.167 175.900 -0.079 0.000 1.155 283 Y CA 0.092 58.130 58.100 -0.104 0.000 1.249 283 Y CB 0.461 38.872 38.460 -0.082 0.000 1.146 283 Y HN 0.180 nan 8.280 nan 0.000 0.524 284 G N 0.069 108.869 108.800 0.001 0.000 2.795 284 G HA2 0.300 4.259 3.960 -0.003 0.000 0.664 284 G HA3 0.300 4.259 3.960 -0.003 0.000 0.664 284 G C 0.026 174.967 174.900 0.070 0.000 1.381 284 G CA -0.426 44.683 45.100 0.015 0.000 0.853 284 G HN 1.126 nan 8.290 nan 0.000 0.545 285 G N -1.303 107.557 108.800 0.099 0.000 2.352 285 G HA2 0.456 4.415 3.960 -0.003 0.000 0.324 285 G HA3 0.456 4.415 3.960 -0.003 0.000 0.324 285 G C -0.667 174.370 174.900 0.229 0.000 1.249 285 G CA 0.083 45.291 45.100 0.181 0.000 1.053 285 G HN 2.228 nan 8.290 nan 0.000 0.492 286 I N -0.248 120.516 120.570 0.325 0.000 2.619 286 I HA 0.741 4.909 4.170 -0.003 0.000 0.292 286 I C -1.345 174.978 176.117 0.343 0.000 1.100 286 I CA -1.281 60.225 61.300 0.343 0.000 1.043 286 I CB 1.974 40.229 38.000 0.424 0.000 1.239 286 I HN 0.900 nan 8.210 nan 0.000 0.420 287 Y N 6.290 126.648 120.300 0.096 0.000 2.429 287 Y HA 0.827 5.376 4.550 -0.002 0.000 0.342 287 Y C -0.486 175.211 175.900 -0.339 0.000 1.004 287 Y CA -0.588 57.477 58.100 -0.059 0.000 1.075 287 Y CB 2.067 40.553 38.460 0.043 0.000 1.214 287 Y HN 0.561 nan 8.280 nan 0.000 0.455 288 G N 3.747 111.582 108.800 -1.608 0.000 2.719 288 G HA2 0.402 4.360 3.960 -0.003 0.000 0.298 288 G HA3 0.402 4.360 3.960 -0.003 0.000 0.298 288 G C -2.690 171.371 174.900 -1.398 0.000 1.411 288 G CA -0.586 43.530 45.100 -1.641 0.000 0.991 288 G HN 0.513 nan 8.290 nan 0.000 0.509 289 Y N 3.787 123.513 120.300 -0.957 0.000 2.705 289 Y HA 0.428 4.976 4.550 -0.003 0.000 0.355 289 Y C -2.251 173.387 175.900 -0.437 0.000 1.039 289 Y CA -2.612 55.188 58.100 -0.500 0.000 1.233 289 Y CB 1.781 40.089 38.460 -0.253 0.000 1.103 289 Y HN 0.431 nan 8.280 nan 0.000 0.624 290 P HA 0.204 nan 4.420 nan 0.000 0.275 290 P C -0.578 176.785 177.300 0.105 0.000 1.266 290 P CA -0.433 62.577 63.100 -0.150 0.000 0.793 290 P CB 1.350 32.885 31.700 -0.275 0.000 1.074 291 R N 0.433 121.000 120.500 0.112 0.000 2.500 291 R HA 0.510 4.848 4.340 -0.003 0.000 0.275 291 R C -0.431 176.015 176.300 0.243 0.000 1.051 291 R CA -0.489 55.712 56.100 0.167 0.000 1.088 291 R CB 0.223 30.601 30.300 0.130 0.000 1.063 291 R HN 0.475 nan 8.270 nan 0.000 0.511 292 D N -0.155 120.396 120.400 0.253 0.000 2.744 292 D HA 0.257 4.895 4.640 -0.003 0.000 0.304 292 D C 0.633 177.027 176.300 0.158 0.000 1.179 292 D CA -0.585 53.581 54.000 0.278 0.000 1.024 292 D CB 0.631 41.630 40.800 0.331 0.000 1.453 292 D HN 0.431 nan 8.370 nan 0.000 0.529 293 K N -0.842 119.626 120.400 0.114 0.000 2.211 293 K HA 0.071 4.390 4.320 -0.003 0.000 0.204 293 K C 2.122 178.759 176.600 0.062 0.000 1.047 293 K CA 2.439 58.767 56.287 0.070 0.000 0.935 293 K CB -1.528 30.995 32.500 0.039 0.000 0.728 293 K HN 0.615 nan 8.250 nan 0.000 0.452 294 K N 0.052 120.494 120.400 0.070 0.000 2.121 294 K HA 0.218 4.537 4.320 -0.003 0.000 0.203 294 K C 1.534 178.177 176.600 0.071 0.000 1.041 294 K CA 0.964 57.288 56.287 0.061 0.000 0.969 294 K CB -0.223 32.312 32.500 0.058 0.000 0.799 294 K HN 0.346 nan 8.250 nan 0.000 0.456 295 S N 1.612 117.371 115.700 0.099 0.000 2.835 295 S HA 0.279 4.748 4.470 -0.003 0.000 0.286 295 S C 0.372 175.031 174.600 0.099 0.000 1.194 295 S CA -0.415 57.843 58.200 0.096 0.000 1.031 295 S CB 0.997 64.273 63.200 0.126 0.000 1.216 295 S HN 0.418 nan 8.310 nan 0.000 0.502 296 K N 1.892 122.337 120.400 0.075 0.000 2.280 296 K HA 0.046 4.365 4.320 -0.003 0.000 0.202 296 K C 1.020 177.662 176.600 0.069 0.000 1.047 296 K CA 0.878 57.208 56.287 0.072 0.000 0.942 296 K CB 0.080 32.612 32.500 0.054 0.000 0.739 296 K HN 0.337 nan 8.250 nan 0.000 0.457 297 N N -0.274 118.461 118.700 0.058 0.000 2.238 297 N HA 0.128 4.866 4.740 -0.003 0.000 0.235 297 N C 0.007 175.540 175.510 0.037 0.000 1.209 297 N CA 0.629 53.708 53.050 0.048 0.000 0.879 297 N CB 1.495 40.002 38.487 0.034 0.000 1.136 297 N HN 0.239 nan 8.380 nan 0.000 0.517 298 G N 1.630 110.462 108.800 0.053 0.000 2.627 298 G HA2 -0.245 3.713 3.960 -0.003 0.000 0.214 298 G HA3 -0.245 3.713 3.960 -0.003 0.000 0.214 298 G C 0.043 174.911 174.900 -0.053 0.000 1.331 298 G CA 0.046 45.163 45.100 0.029 0.000 0.891 298 G HN 0.212 nan 8.290 nan 0.000 0.539 299 K N -1.187 119.060 120.400 -0.254 0.000 2.443 299 K HA 0.317 4.635 4.320 -0.003 0.000 0.200 299 K C 1.045 177.464 176.600 -0.301 0.000 1.278 299 K CA -0.191 55.904 56.287 -0.320 0.000 0.925 299 K CB 0.125 32.313 32.500 -0.520 0.000 1.225 299 K HN 0.487 nan 8.250 nan 0.000 0.514 300 L N 3.591 124.588 121.223 -0.376 0.000 2.453 300 L HA 0.192 4.530 4.340 -0.003 0.000 0.272 300 L C 0.112 176.920 176.870 -0.102 0.000 1.182 300 L CA -0.194 54.517 54.840 -0.215 0.000 0.858 300 L CB 0.538 42.480 42.059 -0.195 0.000 1.120 300 L HN 0.097 nan 8.230 nan 0.000 0.474 301 R N 2.010 122.489 120.500 -0.035 0.000 2.340 301 R HA 0.082 4.420 4.340 -0.003 0.000 0.300 301 R C 0.894 177.155 176.300 -0.065 0.000 1.069 301 R CA -0.637 55.467 56.100 0.006 0.000 0.984 301 R CB 0.956 31.362 30.300 0.178 0.000 1.003 301 R HN 0.495 nan 8.270 nan 0.000 0.459 302 L N 4.092 125.254 121.223 -0.103 0.000 1.989 302 L HA -0.200 4.139 4.340 -0.003 0.000 0.211 302 L C 1.699 178.461 176.870 -0.180 0.000 1.071 302 L CA 1.839 56.607 54.840 -0.121 0.000 0.749 302 L CB -0.462 41.535 42.059 -0.103 0.000 0.890 302 L HN 0.676 nan 8.230 nan 0.000 0.431 303 L N -1.654 119.355 121.223 -0.355 0.000 2.044 303 L HA -0.147 4.192 4.340 -0.003 0.000 0.205 303 L C 2.224 178.883 176.870 -0.352 0.000 1.075 303 L CA 1.691 56.264 54.840 -0.444 0.000 0.747 303 L CB -0.764 40.856 42.059 -0.731 0.000 0.903 303 L HN 0.348 nan 8.230 nan 0.000 0.435 304 Y N -0.601 119.693 120.300 -0.009 0.000 2.337 304 Y HA 0.011 4.559 4.550 -0.002 0.000 0.293 304 Y C 2.286 178.156 175.900 -0.050 0.000 1.123 304 Y CA 1.083 59.174 58.100 -0.014 0.000 1.201 304 Y CB -0.356 38.092 38.460 -0.020 0.000 1.011 304 Y HN 0.293 nan 8.280 nan 0.000 0.545 305 E N -1.940 118.279 120.200 0.032 0.000 2.378 305 E HA 0.043 4.391 4.350 -0.003 0.000 0.200 305 E C 1.998 178.527 176.600 -0.119 0.000 0.882 305 E CA 0.695 57.061 56.400 -0.057 0.000 1.061 305 E CB -0.396 29.265 29.700 -0.064 0.000 1.049 305 E HN 0.201 nan 8.360 nan 0.000 0.494 306 C N 1.383 120.623 119.300 -0.101 0.000 2.440 306 C HA 0.045 4.503 4.460 -0.003 0.000 0.278 306 C C 2.770 177.712 174.990 -0.080 0.000 1.295 306 C CA 0.907 59.863 59.018 -0.104 0.000 1.738 306 C CB -0.860 26.836 27.740 -0.073 0.000 1.987 306 C HN 0.519 nan 8.230 nan 0.000 0.492 307 A N 1.827 124.616 122.820 -0.052 0.000 1.858 307 A HA -0.089 4.229 4.320 -0.003 0.000 0.216 307 A C 0.224 177.814 177.584 0.009 0.000 1.190 307 A CA 1.829 53.861 52.037 -0.008 0.000 0.617 307 A CB -1.860 17.151 19.000 0.018 0.000 0.827 307 A HN 0.427 nan 8.150 nan 0.000 0.443 308 P HA -0.142 nan 4.420 nan 0.000 0.217 308 P C 1.678 178.944 177.300 -0.057 0.000 1.150 308 P CA 1.169 64.255 63.100 -0.025 0.000 0.832 308 P CB -0.125 31.526 31.700 -0.082 0.000 0.787 309 M N -1.039 118.441 119.600 -0.199 0.000 2.132 309 M HA -0.076 4.402 4.480 -0.003 0.000 0.263 309 M C 2.020 178.210 176.300 -0.184 0.000 1.065 309 M CA 1.769 56.810 55.300 -0.431 0.000 1.122 309 M CB -1.787 30.345 32.600 -0.780 0.000 1.365 309 M HN -0.097 nan 8.290 nan 0.000 0.411 310 S N 0.463 116.126 115.700 -0.062 0.000 2.383 310 S HA -0.090 4.379 4.470 -0.003 0.000 0.227 310 S C 1.665 176.344 174.600 0.131 0.000 1.026 310 S CA 0.768 58.997 58.200 0.049 0.000 0.981 310 S CB -0.437 62.794 63.200 0.051 0.000 0.818 310 S HN 0.371 nan 8.310 nan 0.000 0.472 311 F N 2.471 122.407 119.950 -0.023 0.000 2.146 311 F HA 0.000 4.526 4.527 -0.003 0.000 0.298 311 F C 1.771 177.580 175.800 0.015 0.000 1.096 311 F CA 0.753 58.746 58.000 -0.011 0.000 1.275 311 F CB -0.583 38.391 39.000 -0.044 0.000 1.008 311 F HN 0.110 nan 8.300 nan 0.000 0.480 312 I N -0.955 119.570 120.570 -0.075 0.000 2.179 312 I HA -0.274 3.895 4.170 -0.003 0.000 0.242 312 I C 2.549 178.658 176.117 -0.013 0.000 1.088 312 I CA 1.315 62.553 61.300 -0.103 0.000 1.357 312 I CB -0.815 37.250 38.000 0.107 0.000 1.051 312 I HN 0.027 nan 8.210 nan 0.000 0.409 313 V N 0.928 120.934 119.914 0.154 0.000 2.332 313 V HA -0.302 3.817 4.120 -0.003 0.000 0.248 313 V C 2.351 178.457 176.094 0.020 0.000 1.055 313 V CA 2.143 64.528 62.300 0.142 0.000 1.038 313 V CB -0.378 31.605 31.823 0.265 0.000 0.651 313 V HN 0.434 nan 8.190 nan 0.000 0.450 314 E N -1.096 119.106 120.200 0.003 0.000 2.153 314 E HA -0.222 4.127 4.350 -0.003 0.000 0.194 314 E C 2.234 178.786 176.600 -0.080 0.000 0.988 314 E CA 1.039 57.431 56.400 -0.014 0.000 0.811 314 E CB -0.081 29.641 29.700 0.036 0.000 0.746 314 E HN 0.583 nan 8.360 nan 0.000 0.466 315 Q N -0.510 119.179 119.800 -0.184 0.000 2.297 315 Q HA -0.005 4.334 4.340 -0.003 0.000 0.204 315 Q C 1.621 177.532 176.000 -0.148 0.000 0.962 315 Q CA 0.832 56.509 55.803 -0.210 0.000 0.879 315 Q CB 0.284 28.805 28.738 -0.362 0.000 0.947 315 Q HN 0.183 nan 8.270 nan 0.000 0.462 316 A N -0.541 122.202 122.820 -0.129 0.000 2.275 316 A HA 0.403 4.721 4.320 -0.003 0.000 0.212 316 A C 1.228 178.754 177.584 -0.097 0.000 1.201 316 A CA 0.713 52.672 52.037 -0.130 0.000 0.843 316 A CB 0.074 18.989 19.000 -0.142 0.000 0.873 316 A HN 0.334 nan 8.150 nan 0.000 0.492 317 G N -1.829 106.930 108.800 -0.067 0.000 2.142 317 G HA2 0.068 4.026 3.960 -0.003 0.000 0.225 317 G HA3 0.068 4.026 3.960 -0.003 0.000 0.225 317 G C 0.563 175.450 174.900 -0.021 0.000 1.015 317 G CA 0.289 45.364 45.100 -0.041 0.000 0.716 317 G HN 1.331 nan 8.290 nan 0.000 0.508 318 G N -1.018 107.777 108.800 -0.008 0.000 3.107 318 G HA2 0.758 4.717 3.960 -0.003 0.000 0.232 318 G HA3 0.758 4.717 3.960 -0.003 0.000 0.232 318 G C -0.576 174.352 174.900 0.046 0.000 1.339 318 G CA -0.228 44.884 45.100 0.020 0.000 1.033 318 G HN 0.501 nan 8.290 nan 0.000 0.567 319 K N -1.153 119.290 120.400 0.071 0.000 2.468 319 K HA 0.588 4.907 4.320 -0.003 0.000 0.252 319 K C -0.936 175.728 176.600 0.107 0.000 0.932 319 K CA -0.738 55.597 56.287 0.080 0.000 0.794 319 K CB 2.058 34.598 32.500 0.068 0.000 1.241 319 K HN 0.706 nan 8.250 nan 0.000 0.428 320 G N 1.233 110.092 108.800 0.099 0.000 2.605 320 G HA2 0.437 4.395 3.960 -0.003 0.000 0.304 320 G HA3 0.437 4.395 3.960 -0.003 0.000 0.304 320 G C -1.289 173.665 174.900 0.090 0.000 1.333 320 G CA -0.341 44.821 45.100 0.102 0.000 0.973 320 G HN 0.424 nan 8.290 nan 0.000 0.507 321 S N 0.729 116.495 115.700 0.111 0.000 2.632 321 S HA 0.541 5.009 4.470 -0.003 0.000 0.289 321 S C 0.108 174.801 174.600 0.155 0.000 1.115 321 S CA -0.451 57.813 58.200 0.107 0.000 0.889 321 S CB 2.019 65.266 63.200 0.077 0.000 1.116 321 S HN 0.604 nan 8.310 nan 0.000 0.486 322 D N 0.303 120.785 120.400 0.137 0.000 2.363 322 D HA 0.287 4.926 4.640 -0.003 0.000 0.214 322 D C 1.179 177.609 176.300 0.218 0.000 1.093 322 D CA 0.741 54.845 54.000 0.173 0.000 0.837 322 D CB 0.054 40.925 40.800 0.118 0.000 0.948 322 D HN 1.037 nan 8.370 nan 0.000 0.507 323 G N 0.139 108.974 108.800 0.058 0.000 2.339 323 G HA2 -0.264 3.695 3.960 -0.003 0.000 0.209 323 G HA3 -0.264 3.695 3.960 -0.003 0.000 0.209 323 G C 0.895 175.419 174.900 -0.627 0.000 1.015 323 G CA 0.212 45.058 45.100 -0.423 0.000 0.635 323 G HN 0.499 nan 8.290 nan 0.000 0.499 324 H N 0.148 119.208 119.070 -0.018 0.000 2.348 324 H HA 0.374 4.929 4.556 -0.002 0.000 0.233 324 H C 1.314 176.640 175.328 -0.004 0.000 0.889 324 H CA 0.652 56.687 56.048 -0.022 0.000 1.034 324 H CB 0.356 30.110 29.762 -0.013 0.000 1.393 324 H HN 0.636 nan 8.280 nan 0.000 0.422 325 Q N 0.827 120.704 119.800 0.128 0.000 2.445 325 Q HA 0.380 4.718 4.340 -0.003 0.000 0.281 325 Q C -0.506 175.532 176.000 0.064 0.000 1.101 325 Q CA -1.235 54.616 55.803 0.080 0.000 0.833 325 Q CB 2.245 31.026 28.738 0.072 0.000 1.416 325 Q HN 0.080 nan 8.270 nan 0.000 0.451 326 R N 0.890 121.422 120.500 0.053 0.000 2.449 326 R HA 0.088 4.426 4.340 -0.003 0.000 0.296 326 R C 0.514 176.844 176.300 0.051 0.000 1.047 326 R CA -0.005 56.126 56.100 0.053 0.000 1.018 326 R CB 0.593 30.923 30.300 0.049 0.000 0.962 326 R HN 0.691 nan 8.270 nan 0.000 0.428 327 V N 5.786 125.732 119.914 0.053 0.000 2.324 327 V HA -0.300 3.819 4.120 -0.003 0.000 0.250 327 V C 2.007 178.120 176.094 0.032 0.000 1.060 327 V CA 1.822 64.146 62.300 0.040 0.000 1.042 327 V CB -0.390 31.453 31.823 0.033 0.000 0.650 327 V HN 0.782 nan 8.190 nan 0.000 0.450 328 L N -0.150 121.099 121.223 0.044 0.000 2.633 328 L HA -0.096 4.243 4.340 -0.003 0.000 0.235 328 L C 1.544 178.431 176.870 0.029 0.000 1.163 328 L CA 0.689 55.553 54.840 0.040 0.000 0.859 328 L CB -0.484 41.614 42.059 0.065 0.000 0.973 328 L HN 0.362 nan 8.230 nan 0.000 0.451 329 D N -0.248 120.170 120.400 0.029 0.000 2.367 329 D HA 0.189 4.827 4.640 -0.003 0.000 0.207 329 D C 0.790 177.099 176.300 0.014 0.000 1.034 329 D CA 0.354 54.367 54.000 0.023 0.000 0.861 329 D CB 0.430 41.247 40.800 0.028 0.000 0.943 329 D HN 0.194 nan 8.370 nan 0.000 0.515 330 I N 1.549 122.126 120.570 0.012 0.000 2.396 330 I HA 0.198 4.366 4.170 -0.003 0.000 0.289 330 I C 0.885 176.995 176.117 -0.013 0.000 1.056 330 I CA -0.370 60.931 61.300 0.002 0.000 1.365 330 I CB 0.657 38.659 38.000 0.003 0.000 1.407 330 I HN -0.117 nan 8.210 nan 0.000 0.509 331 Q N 8.382 128.171 119.800 -0.017 0.000 2.296 331 Q HA 0.426 4.765 4.340 -0.003 0.000 0.257 331 Q C -2.615 173.358 176.000 -0.045 0.000 0.942 331 Q CA -1.922 53.863 55.803 -0.030 0.000 0.939 331 Q CB 0.043 28.766 28.738 -0.024 0.000 1.198 331 Q HN 0.410 nan 8.270 nan 0.000 0.429 332 P HA 0.119 nan 4.420 nan 0.000 0.267 332 P C 0.420 177.674 177.300 -0.076 0.000 1.205 332 P CA 0.616 63.661 63.100 -0.093 0.000 0.765 332 P CB 1.178 32.791 31.700 -0.145 0.000 0.828 333 T N -1.772 112.744 114.554 -0.063 0.000 3.016 333 T HA 0.221 4.570 4.350 -0.003 0.000 0.271 333 T C 0.319 174.992 174.700 -0.045 0.000 0.968 333 T CA -0.130 61.941 62.100 -0.048 0.000 0.891 333 T CB 0.235 69.084 68.868 -0.032 0.000 1.149 333 T HN 0.152 nan 8.240 nan 0.000 0.524 334 E N 0.824 120.993 120.200 -0.053 0.000 2.312 334 E HA 0.488 4.837 4.350 -0.003 0.000 0.267 334 E C 0.870 177.424 176.600 -0.076 0.000 0.894 334 E CA -1.016 55.359 56.400 -0.042 0.000 0.773 334 E CB 1.731 31.424 29.700 -0.011 0.000 1.241 334 E HN -0.077 nan 8.360 nan 0.000 0.432 335 I N 0.425 120.940 120.570 -0.092 0.000 2.163 335 I HA -0.227 3.942 4.170 -0.003 0.000 0.243 335 I C 0.693 176.622 176.117 -0.313 0.000 1.085 335 I CA 1.724 62.893 61.300 -0.219 0.000 1.347 335 I CB -0.778 37.055 38.000 -0.279 0.000 1.044 335 I HN 0.439 nan 8.210 nan 0.000 0.408 336 H N -0.091 119.025 119.070 0.076 0.000 2.500 336 H HA 0.338 4.892 4.556 -0.003 0.000 0.243 336 H C 0.178 175.527 175.328 0.034 0.000 1.318 336 H CA -0.275 55.835 56.048 0.103 0.000 1.077 336 H CB 0.124 29.939 29.762 0.089 0.000 1.748 336 H HN 0.246 nan 8.280 nan 0.000 0.556 337 Q N 1.894 121.722 119.800 0.048 0.000 2.311 337 Q HA 0.196 4.535 4.340 -0.003 0.000 0.272 337 Q C -0.246 175.756 176.000 0.003 0.000 1.012 337 Q CA -0.054 55.754 55.803 0.009 0.000 0.891 337 Q CB 0.679 29.392 28.738 -0.042 0.000 1.201 337 Q HN 0.524 nan 8.270 nan 0.000 0.391 338 R N 1.613 122.117 120.500 0.006 0.000 2.828 338 R HA 0.779 5.117 4.340 -0.003 0.000 0.264 338 R C -1.353 174.937 176.300 -0.017 0.000 1.022 338 R CA -0.914 55.178 56.100 -0.013 0.000 1.021 338 R CB 2.136 32.428 30.300 -0.013 0.000 1.163 338 R HN 0.424 nan 8.270 nan 0.000 0.494 339 V N 1.715 121.610 119.914 -0.032 0.000 3.077 339 V HA 0.359 4.478 4.120 -0.003 0.000 0.299 339 V C -2.632 173.445 176.094 -0.028 0.000 1.276 339 V CA -2.159 60.133 62.300 -0.013 0.000 0.993 339 V CB 2.910 34.728 31.823 -0.009 0.000 1.076 339 V HN 0.565 nan 8.190 nan 0.000 0.434 340 P HA 0.471 nan 4.420 nan 0.000 0.274 340 P C -1.604 175.633 177.300 -0.106 0.000 1.231 340 P CA -0.220 62.855 63.100 -0.042 0.000 0.790 340 P CB 0.737 32.470 31.700 0.054 0.000 0.951 341 L N 3.439 124.485 121.223 -0.295 0.000 2.438 341 L HA 0.499 4.837 4.340 -0.003 0.000 0.270 341 L C -1.842 174.680 176.870 -0.579 0.000 0.972 341 L CA -0.493 54.191 54.840 -0.259 0.000 0.831 341 L CB 1.100 43.106 42.059 -0.088 0.000 1.273 341 L HN 0.268 nan 8.230 nan 0.000 0.405 342 Y N 6.090 126.371 120.300 -0.032 0.000 2.332 342 Y HA 0.680 5.229 4.550 -0.002 0.000 0.326 342 Y C -0.375 175.551 175.900 0.042 0.000 0.978 342 Y CA -0.467 57.607 58.100 -0.044 0.000 1.205 342 Y CB 1.792 40.206 38.460 -0.077 0.000 1.131 342 Y HN 0.527 nan 8.280 nan 0.000 0.462 343 I N 2.188 122.883 120.570 0.208 0.000 2.769 343 I HA 0.906 5.075 4.170 -0.003 0.000 0.298 343 I C 0.011 176.281 176.117 0.255 0.000 1.128 343 I CA -0.120 61.322 61.300 0.237 0.000 1.031 343 I CB 2.092 40.246 38.000 0.258 0.000 1.235 343 I HN 0.725 nan 8.210 nan 0.000 0.423 344 G N 3.279 112.201 108.800 0.203 0.000 2.292 344 G HA2 -0.022 3.936 3.960 -0.003 0.000 0.194 344 G HA3 -0.022 3.936 3.960 -0.003 0.000 0.194 344 G C -1.127 173.830 174.900 0.096 0.000 1.329 344 G CA -0.382 44.803 45.100 0.142 0.000 1.100 344 G HN 0.633 nan 8.290 nan 0.000 0.470 345 S N 0.791 116.543 115.700 0.088 0.000 2.549 345 S HA 0.366 4.834 4.470 -0.003 0.000 0.286 345 S C 1.682 176.329 174.600 0.078 0.000 1.314 345 S CA 0.654 58.894 58.200 0.067 0.000 1.062 345 S CB 1.298 64.542 63.200 0.074 0.000 0.865 345 S HN 0.737 nan 8.310 nan 0.000 0.498 346 T N 3.379 117.966 114.554 0.055 0.000 2.635 346 T HA -0.183 4.166 4.350 -0.003 0.000 0.267 346 T C 1.632 176.369 174.700 0.061 0.000 1.040 346 T CA 1.596 63.728 62.100 0.053 0.000 1.156 346 T CB -0.311 68.578 68.868 0.035 0.000 0.863 346 T HN 0.679 nan 8.240 nan 0.000 0.430 347 E N 0.350 120.589 120.200 0.065 0.000 2.153 347 E HA -0.130 4.218 4.350 -0.003 0.000 0.194 347 E C 2.442 179.108 176.600 0.110 0.000 0.988 347 E CA 0.738 57.184 56.400 0.077 0.000 0.811 347 E CB 0.000 29.744 29.700 0.073 0.000 0.746 347 E HN 0.448 nan 8.360 nan 0.000 0.466 348 E N 0.299 120.580 120.200 0.136 0.000 2.072 348 E HA -0.098 4.250 4.350 -0.003 0.000 0.190 348 E C 2.343 179.028 176.600 0.143 0.000 0.982 348 E CA 0.640 57.156 56.400 0.193 0.000 0.803 348 E CB -0.219 29.628 29.700 0.244 0.000 0.755 348 E HN 0.128 nan 8.360 nan 0.000 0.453 349 V N 1.806 121.785 119.914 0.109 0.000 2.427 349 V HA -0.203 3.915 4.120 -0.003 0.000 0.248 349 V C 2.128 178.218 176.094 -0.007 0.000 1.051 349 V CA 1.633 63.968 62.300 0.059 0.000 1.048 349 V CB -0.488 31.385 31.823 0.084 0.000 0.666 349 V HN 0.232 nan 8.190 nan 0.000 0.456 350 E N 0.036 120.250 120.200 0.023 0.000 2.150 350 E HA -0.250 4.099 4.350 -0.003 0.000 0.193 350 E C 2.242 178.848 176.600 0.010 0.000 0.985 350 E CA 1.125 57.530 56.400 0.009 0.000 0.814 350 E CB -0.100 29.617 29.700 0.028 0.000 0.752 350 E HN 0.540 nan 8.360 nan 0.000 0.466 351 K N 0.880 121.312 120.400 0.053 0.000 2.057 351 K HA -0.104 4.215 4.320 -0.003 0.000 0.206 351 K C 2.135 178.777 176.600 0.070 0.000 1.050 351 K CA 0.824 57.186 56.287 0.125 0.000 0.935 351 K CB -0.029 32.596 32.500 0.208 0.000 0.715 351 K HN 0.002 nan 8.250 nan 0.000 0.439 352 V N 1.523 121.309 119.914 -0.213 0.000 2.515 352 V HA -0.170 3.949 4.120 -0.003 0.000 0.250 352 V C 1.458 177.299 176.094 -0.421 0.000 1.058 352 V CA 1.768 63.682 62.300 -0.643 0.000 1.064 352 V CB -0.214 31.005 31.823 -1.007 0.000 0.675 352 V HN 0.367 nan 8.190 nan 0.000 0.461 353 E N -0.354 119.676 120.200 -0.284 0.000 2.204 353 E HA -0.235 4.114 4.350 -0.003 0.000 0.194 353 E C 2.168 178.690 176.600 -0.130 0.000 0.989 353 E CA 1.125 57.380 56.400 -0.241 0.000 0.824 353 E CB -0.101 29.505 29.700 -0.157 0.000 0.756 353 E HN 0.546 nan 8.360 nan 0.000 0.477 354 K N 0.132 120.498 120.400 -0.057 0.000 2.155 354 K HA -0.125 4.193 4.320 -0.003 0.000 0.203 354 K C 1.534 178.081 176.600 -0.088 0.000 1.052 354 K CA 0.944 57.197 56.287 -0.057 0.000 0.948 354 K CB 0.056 32.524 32.500 -0.053 0.000 0.728 354 K HN 0.115 nan 8.250 nan 0.000 0.448 355 Y N 0.644 120.862 120.300 -0.137 0.000 2.395 355 Y HA -0.033 4.516 4.550 -0.002 0.000 0.293 355 Y C 1.690 177.509 175.900 -0.134 0.000 1.123 355 Y CA 0.796 58.828 58.100 -0.113 0.000 1.227 355 Y CB 0.199 38.596 38.460 -0.104 0.000 1.012 355 Y HN -0.013 nan 8.280 nan 0.000 0.552 356 L N -1.045 120.143 121.223 -0.059 0.000 2.558 356 L HA 0.213 4.551 4.340 -0.003 0.000 0.225 356 L C 1.406 178.284 176.870 0.013 0.000 1.128 356 L CA -0.218 54.559 54.840 -0.104 0.000 0.868 356 L CB -0.614 41.231 42.059 -0.356 0.000 1.006 356 L HN 0.051 nan 8.230 nan 0.000 0.454 357 A N 0.000 122.822 122.820 0.004 0.000 2.254 357 A HA 0.000 4.318 4.320 -0.003 0.000 0.244 357 A CA 0.000 52.067 52.037 0.050 0.000 0.836 357 A CB 0.000 19.004 19.000 0.007 0.000 0.831 357 A HN 0.000 nan 8.150 nan 0.000 0.486