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 3ckb_1_B DATA FIRST_RESID 41 DATA SEQUENCE SFDQQGVFVK GYAMLGVTGX XXXXXXXXXD GQDEGESGFY RTTFNCNELP DATA SEQUENCE TDECLWAWQK NQDIPQLTSI SWSPSSQRTE WVYVRLGYDI TQYNFFLDQT DATA SEQUENCE EGMTDAETLR QRAEIRFLRA LHYWYFLDLF GKAPFKEHFS NDLPVEKKGT DATA SEQUENCE ELYTYIQNEL NEIEADMYEP RQAPFGRADK AANWLLRARL YLNAGVYTGQ DATA SEQUENCE TDYAKAEEYA SKVIGSAYKL CTNYSELFMA DNDENENAMQ EIILPIRQDG DATA SEQUENCE VKTRNYGGST YLVCGTRVAG MPRMGTTNGW SCIFARAAMV QKFFSNLEDV DATA SEQUENCE PMLPADVEIP TKGLDTDEQI DAFDAEHGIR TEDMIKAAGD DRALLYSGVG DATA SEQUENCE GGRRKIQTDA ISGFTDGLSI VKWQNYRSDG KPVSHATYPD TDIPLFRLAE DATA SEQUENCE AYLTRAEAIF RQGGDATGDI NELRKRANCT RKVQTVTEQE LIDEWAREFY DATA SEQUENCE LEGRRRSDLV RFGMFTTNKY LWDWKGGAMN GTSVASYYNK YPIPVSDINN DATA SEQUENCE NRNMSQNEGY K 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 41 S HA 0.000 nan 4.470 nan 0.000 0.327 41 S C 0.000 174.736 174.600 0.227 0.000 1.055 41 S CA 0.000 58.273 58.200 0.122 0.000 1.107 41 S CB 0.000 63.273 63.200 0.121 0.000 0.593 42 F N 1.929 121.917 119.950 0.064 0.000 2.160 42 F HA -0.036 4.488 4.527 -0.006 0.000 0.500 42 F C -1.094 174.741 175.800 0.058 0.000 1.264 42 F CA 0.295 58.347 58.000 0.087 0.000 1.610 42 F CB -0.538 38.488 39.000 0.043 0.000 2.559 42 F HN 0.662 nan 8.300 nan 0.000 0.729 43 D N 5.614 125.749 120.400 -0.442 0.000 2.380 43 D HA 0.201 4.837 4.640 -0.006 0.000 0.230 43 D C 1.044 176.925 176.300 -0.699 0.000 1.154 43 D CA 0.419 54.154 54.000 -0.442 0.000 0.859 43 D CB 1.295 42.002 40.800 -0.155 0.000 1.045 43 D HN 0.744 nan 8.370 nan 0.000 0.495 44 Q N 2.883 122.183 119.800 -0.835 0.000 2.061 44 Q HA -0.285 4.052 4.340 -0.006 0.000 0.204 44 Q C 1.391 177.420 176.000 0.049 0.000 0.984 44 Q CA 1.532 57.042 55.803 -0.489 0.000 0.846 44 Q CB 0.186 28.769 28.738 -0.257 0.000 0.902 44 Q HN 0.470 nan 8.270 nan 0.000 0.421 45 Q N -0.327 119.477 119.800 0.008 0.000 2.079 45 Q HA -0.064 4.273 4.340 -0.006 0.000 0.200 45 Q C 1.879 177.973 176.000 0.157 0.000 0.974 45 Q CA 1.958 57.836 55.803 0.124 0.000 0.840 45 Q CB -0.766 28.006 28.738 0.057 0.000 0.898 45 Q HN 0.526 nan 8.270 nan 0.000 0.430 46 G N -0.645 108.189 108.800 0.056 0.000 2.418 46 G HA2 -0.210 3.746 3.960 -0.006 0.000 0.217 46 G HA3 -0.210 3.746 3.960 -0.006 0.000 0.217 46 G C 1.411 176.372 174.900 0.101 0.000 1.158 46 G CA 1.102 46.236 45.100 0.056 0.000 0.771 46 G HN 0.311 nan 8.290 nan 0.000 0.545 47 V N 0.359 120.369 119.914 0.159 0.000 2.358 47 V HA -0.092 4.024 4.120 -0.006 0.000 0.246 47 V C 2.314 178.529 176.094 0.201 0.000 1.047 47 V CA 1.609 64.064 62.300 0.259 0.000 1.035 47 V CB -0.648 31.497 31.823 0.536 0.000 0.658 47 V HN 0.350 nan 8.190 nan 0.000 0.452 48 F N 1.089 121.070 119.950 0.050 0.000 2.095 48 F HA -0.197 4.327 4.527 -0.006 0.000 0.298 48 F C 2.232 178.029 175.800 -0.005 0.000 1.104 48 F CA 1.818 59.712 58.000 -0.176 0.000 1.232 48 F CB -0.479 38.466 39.000 -0.091 0.000 0.987 48 F HN -0.021 nan 8.300 nan 0.000 0.475 49 V N 0.724 120.645 119.914 0.011 0.000 2.407 49 V HA -0.314 3.802 4.120 -0.006 0.000 0.248 49 V C 2.304 178.360 176.094 -0.064 0.000 1.055 49 V CA 2.269 64.534 62.300 -0.057 0.000 1.049 49 V CB -0.733 31.107 31.823 0.029 0.000 0.662 49 V HN 0.312 nan 8.190 nan 0.000 0.455 50 K N 0.255 120.633 120.400 -0.036 0.000 2.217 50 K HA -0.022 4.294 4.320 -0.006 0.000 0.202 50 K C 2.285 178.831 176.600 -0.089 0.000 1.051 50 K CA 1.101 57.361 56.287 -0.044 0.000 0.952 50 K CB -0.539 31.949 32.500 -0.020 0.000 0.736 50 K HN 0.542 nan 8.250 nan 0.000 0.453 51 G N 0.848 109.570 108.800 -0.129 0.000 2.491 51 G HA2 -0.271 3.686 3.960 -0.006 0.000 0.218 51 G HA3 -0.271 3.686 3.960 -0.006 0.000 0.218 51 G C 1.190 176.014 174.900 -0.128 0.000 1.180 51 G CA 0.963 45.997 45.100 -0.110 0.000 0.774 51 G HN 0.240 nan 8.290 nan 0.000 0.562 52 Y N 0.974 121.139 120.300 -0.227 0.000 2.286 52 Y HA 0.226 4.773 4.550 -0.006 0.000 0.293 52 Y C 3.099 178.920 175.900 -0.131 0.000 1.124 52 Y CA 0.600 58.583 58.100 -0.195 0.000 1.178 52 Y CB -0.232 38.055 38.460 -0.287 0.000 1.010 52 Y HN 0.260 nan 8.280 nan 0.000 0.536 53 A N 0.019 122.855 122.820 0.026 0.000 1.978 53 A HA -0.245 4.072 4.320 -0.006 0.000 0.220 53 A C 2.155 179.734 177.584 -0.008 0.000 1.170 53 A CA 1.780 53.817 52.037 0.001 0.000 0.636 53 A CB -0.814 18.174 19.000 -0.020 0.000 0.810 53 A HN 0.477 nan 8.150 nan 0.000 0.448 54 M N -0.600 118.979 119.600 -0.034 0.000 2.358 54 M HA -0.083 4.393 4.480 -0.006 0.000 0.264 54 M C 1.745 178.035 176.300 -0.016 0.000 1.064 54 M CA 0.951 56.232 55.300 -0.032 0.000 1.093 54 M CB -0.436 32.111 32.600 -0.087 0.000 1.401 54 M HN 0.397 nan 8.290 nan 0.000 0.440 55 L N -1.134 120.055 121.223 -0.056 0.000 2.156 55 L HA -0.063 4.273 4.340 -0.006 0.000 0.208 55 L C 2.163 179.147 176.870 0.189 0.000 1.095 55 L CA 1.108 55.904 54.840 -0.073 0.000 0.770 55 L CB -0.586 41.433 42.059 -0.067 0.000 0.914 55 L HN 0.393 nan 8.230 nan 0.000 0.439 56 G N -1.597 107.267 108.800 0.107 0.000 3.274 56 G HA2 0.344 4.301 3.960 -0.006 0.000 0.250 56 G HA3 0.344 4.301 3.960 -0.006 0.000 0.250 56 G C -0.327 174.605 174.900 0.052 0.000 1.024 56 G CA 0.090 45.245 45.100 0.092 0.000 0.840 56 G HN 0.030 nan 8.290 nan 0.000 0.522 57 V N 0.743 120.683 119.914 0.044 0.000 3.087 57 V HA 0.723 4.839 4.120 -0.006 0.000 0.306 57 V C -0.886 175.211 176.094 0.005 0.000 1.187 57 V CA -0.315 61.998 62.300 0.022 0.000 0.999 57 V CB 2.514 34.332 31.823 -0.007 0.000 1.049 57 V HN 0.275 nan 8.190 nan 0.000 0.431 58 T N 2.026 116.584 114.554 0.006 0.000 2.794 58 T HA 0.734 5.080 4.350 -0.006 0.000 0.280 58 T C 0.456 175.081 174.700 -0.125 0.000 0.987 58 T CA 0.160 62.233 62.100 -0.045 0.000 0.993 58 T CB 1.244 70.114 68.868 0.003 0.000 0.939 58 T HN 1.282 nan 8.240 nan 0.000 0.449 71 G N 1.693 110.544 108.800 0.086 0.000 2.284 71 G HA2 -0.336 3.620 3.960 -0.006 0.000 0.247 71 G HA3 -0.336 3.620 3.960 -0.006 0.000 0.247 71 G C 0.580 175.582 174.900 0.169 0.000 1.012 71 G CA 0.602 45.792 45.100 0.151 0.000 0.618 71 G HN 0.475 nan 8.290 nan 0.000 0.521 72 Q N 2.268 122.097 119.800 0.049 0.000 2.388 72 Q HA 0.373 4.710 4.340 -0.006 0.000 0.246 72 Q C 0.800 176.666 176.000 -0.224 0.000 1.246 72 Q CA 0.301 55.965 55.803 -0.233 0.000 0.895 72 Q CB -0.120 28.451 28.738 -0.279 0.000 1.510 72 Q HN 0.534 nan 8.270 nan 0.000 0.503 73 D N 2.194 122.452 120.400 -0.236 0.000 2.169 73 D HA -0.081 4.556 4.640 -0.006 0.000 0.253 73 D C 0.614 176.779 176.300 -0.224 0.000 1.257 73 D CA -0.002 53.885 54.000 -0.189 0.000 0.976 73 D CB 0.697 41.394 40.800 -0.171 0.000 1.195 73 D HN 0.694 nan 8.370 nan 0.000 0.534 74 E N -0.797 119.265 120.200 -0.229 0.000 2.010 74 E HA -0.152 4.194 4.350 -0.006 0.000 0.246 74 E C 1.250 177.694 176.600 -0.260 0.000 0.885 74 E CA 1.113 57.355 56.400 -0.264 0.000 1.195 74 E CB -0.575 28.862 29.700 -0.438 0.000 0.821 74 E HN 0.537 nan 8.360 nan 0.000 0.605 75 G N 0.647 109.223 108.800 -0.373 0.000 3.379 75 G HA2 -0.058 3.898 3.960 -0.006 0.000 0.253 75 G HA3 -0.058 3.898 3.960 -0.006 0.000 0.253 75 G C 0.441 175.193 174.900 -0.246 0.000 1.262 75 G CA 0.096 45.058 45.100 -0.230 0.000 0.959 75 G HN 0.439 nan 8.290 nan 0.000 0.524 76 E N -0.218 119.775 120.200 -0.345 0.000 2.463 76 E HA 0.005 4.352 4.350 -0.006 0.000 0.191 76 E C 1.555 177.824 176.600 -0.551 0.000 1.083 76 E CA 0.599 56.739 56.400 -0.433 0.000 0.872 76 E CB 0.126 29.538 29.700 -0.480 0.000 0.966 76 E HN 0.376 nan 8.360 nan 0.000 0.491 77 S N -0.368 115.062 115.700 -0.450 0.000 2.523 77 S HA 0.199 4.666 4.470 -0.006 0.000 0.217 77 S C 1.205 175.673 174.600 -0.219 0.000 0.996 77 S CA -0.164 57.788 58.200 -0.414 0.000 0.921 77 S CB 0.321 63.276 63.200 -0.408 0.000 0.829 77 S HN 0.270 nan 8.310 nan 0.000 0.495 78 G N 1.247 109.945 108.800 -0.170 0.000 2.474 78 G HA2 0.266 4.222 3.960 -0.006 0.000 0.233 78 G HA3 0.266 4.222 3.960 -0.006 0.000 0.233 78 G C 0.257 175.142 174.900 -0.024 0.000 1.278 78 G CA -0.304 44.761 45.100 -0.059 0.000 0.861 78 G HN 0.302 nan 8.290 nan 0.000 0.567 79 F N 2.129 122.035 119.950 -0.075 0.000 2.095 79 F HA -0.178 4.346 4.527 -0.006 0.000 0.298 79 F C 2.126 177.849 175.800 -0.128 0.000 1.104 79 F CA 1.946 59.882 58.000 -0.108 0.000 1.232 79 F CB -0.260 38.712 39.000 -0.048 0.000 0.987 79 F HN 0.555 nan 8.300 nan 0.000 0.475 80 Y N 1.193 121.419 120.300 -0.123 0.000 2.184 80 Y HA -0.099 4.447 4.550 -0.006 0.000 0.290 80 Y C 2.628 178.401 175.900 -0.211 0.000 1.129 80 Y CA 1.913 59.893 58.100 -0.199 0.000 1.144 80 Y CB -0.427 38.050 38.460 0.029 0.000 0.995 80 Y HN -0.062 nan 8.280 nan 0.000 0.513 81 R N -0.632 119.799 120.500 -0.114 0.000 2.081 81 R HA -0.145 4.191 4.340 -0.006 0.000 0.235 81 R C 2.303 178.447 176.300 -0.260 0.000 1.131 81 R CA 2.060 57.964 56.100 -0.327 0.000 0.960 81 R CB -0.998 28.980 30.300 -0.537 0.000 0.856 81 R HN 0.506 nan 8.270 nan 0.000 0.436 82 T N -0.904 113.497 114.554 -0.254 0.000 2.708 82 T HA -0.156 4.190 4.350 -0.006 0.000 0.266 82 T C 2.205 176.732 174.700 -0.288 0.000 1.037 82 T CA 1.816 63.794 62.100 -0.205 0.000 1.146 82 T CB -0.773 68.001 68.868 -0.158 0.000 0.865 82 T HN 0.389 nan 8.240 nan 0.000 0.435 83 T N -0.456 113.813 114.554 -0.476 0.000 2.821 83 T HA -0.010 4.337 4.350 -0.006 0.000 0.267 83 T C 1.653 176.178 174.700 -0.292 0.000 1.046 83 T CA 0.840 62.636 62.100 -0.507 0.000 1.139 83 T CB -0.912 67.380 68.868 -0.960 0.000 0.871 83 T HN 0.321 nan 8.240 nan 0.000 0.454 84 F N 3.457 123.131 119.950 -0.459 0.000 2.075 84 F HA -0.063 4.460 4.527 -0.006 0.000 0.297 84 F C 2.068 177.819 175.800 -0.081 0.000 1.113 84 F CA 1.490 59.316 58.000 -0.290 0.000 1.218 84 F CB -0.638 38.165 39.000 -0.328 0.000 0.984 84 F HN 0.043 nan 8.300 nan 0.000 0.472 85 N N -0.011 118.873 118.700 0.306 0.000 2.166 85 N HA -0.188 4.549 4.740 -0.006 0.000 0.186 85 N C 1.967 177.501 175.510 0.040 0.000 1.019 85 N CA 1.669 54.862 53.050 0.238 0.000 0.856 85 N CB -1.107 37.472 38.487 0.153 0.000 0.993 85 N HN 0.352 nan 8.380 nan 0.000 0.426 86 C N 0.377 119.613 119.300 -0.105 0.000 2.432 86 C HA 0.038 4.495 4.460 -0.006 0.000 0.282 86 C C 1.898 176.879 174.990 -0.014 0.000 1.388 86 C CA 0.307 59.227 59.018 -0.162 0.000 1.777 86 C CB -1.342 26.064 27.740 -0.558 0.000 1.882 86 C HN 0.502 nan 8.230 nan 0.000 0.520 87 N N -0.606 118.034 118.700 -0.101 0.000 2.205 87 N HA 0.017 4.754 4.740 -0.006 0.000 0.201 87 N C 1.463 176.880 175.510 -0.156 0.000 1.128 87 N CA 0.189 53.162 53.050 -0.129 0.000 0.867 87 N CB 0.323 38.725 38.487 -0.142 0.000 0.996 87 N HN 0.512 nan 8.380 nan 0.000 0.503 88 E N 0.325 120.435 120.200 -0.150 0.000 2.629 88 E HA 0.142 4.489 4.350 -0.006 0.000 0.197 88 E C 1.822 178.473 176.600 0.084 0.000 0.955 88 E CA 0.015 56.334 56.400 -0.136 0.000 1.191 88 E CB -0.000 29.409 29.700 -0.484 0.000 1.175 88 E HN 0.132 nan 8.360 nan 0.000 0.501 89 L N 2.258 123.591 121.223 0.184 0.000 2.089 89 L HA -0.141 4.195 4.340 -0.006 0.000 0.213 89 L C -0.549 176.486 176.870 0.275 0.000 1.079 89 L CA 1.544 56.535 54.840 0.253 0.000 0.758 89 L CB -1.488 40.723 42.059 0.254 0.000 0.891 89 L HN 0.149 nan 8.230 nan 0.000 0.433 90 P HA 0.035 nan 4.420 nan 0.000 0.261 90 P C 0.665 178.265 177.300 0.501 0.000 1.268 90 P CA 0.496 63.865 63.100 0.447 0.000 0.833 90 P CB -0.026 32.067 31.700 0.654 0.000 1.231 91 T N -1.638 113.086 114.554 0.284 0.000 2.867 91 T HA 0.169 4.516 4.350 -0.006 0.000 0.286 91 T C 1.037 175.436 174.700 -0.503 0.000 1.022 91 T CA -0.306 61.755 62.100 -0.064 0.000 0.933 91 T CB 0.384 69.179 68.868 -0.122 0.000 1.280 91 T HN -0.123 nan 8.240 nan 0.000 0.566 92 D N -1.145 118.559 120.400 -1.161 0.000 2.340 92 D HA 0.005 4.642 4.640 -0.006 0.000 0.220 92 D C 1.301 177.424 176.300 -0.296 0.000 1.039 92 D CA 0.276 53.653 54.000 -1.038 0.000 0.866 92 D CB -0.155 39.965 40.800 -1.133 0.000 0.913 92 D HN 0.781 nan 8.370 nan 0.000 0.523 93 E N -0.178 119.923 120.200 -0.165 0.000 2.086 93 E HA 0.044 4.390 4.350 -0.006 0.000 0.190 93 E C 0.968 177.622 176.600 0.090 0.000 0.975 93 E CA 0.921 57.334 56.400 0.022 0.000 0.813 93 E CB 0.225 29.984 29.700 0.099 0.000 0.768 93 E HN 0.485 nan 8.360 nan 0.000 0.457 94 C N -0.943 118.401 119.300 0.072 0.000 3.323 94 C HA 0.821 5.277 4.460 -0.006 0.000 0.324 94 C C -1.353 173.625 174.990 -0.020 0.000 1.428 94 C CA -1.275 57.778 59.018 0.057 0.000 1.368 94 C CB 1.045 28.886 27.740 0.168 0.000 1.731 94 C HN 0.192 nan 8.230 nan 0.000 0.455 95 L N 1.500 122.565 121.223 -0.264 0.000 2.431 95 L HA 0.607 4.944 4.340 -0.006 0.000 0.266 95 L C -1.084 175.587 176.870 -0.331 0.000 0.978 95 L CA -0.538 54.094 54.840 -0.347 0.000 0.822 95 L CB 1.946 43.601 42.059 -0.674 0.000 1.310 95 L HN 0.979 nan 8.230 nan 0.000 0.409 96 W N 5.062 126.277 121.300 -0.143 0.000 2.335 96 W HA 0.400 5.057 4.660 -0.005 0.000 0.306 96 W C 0.480 177.035 176.519 0.060 0.000 1.216 96 W CA 0.057 57.430 57.345 0.047 0.000 1.237 96 W CB 1.949 31.506 29.460 0.162 0.000 1.243 96 W HN 0.858 nan 8.180 nan 0.000 0.493 97 A N 5.944 128.653 122.820 -0.186 0.000 1.902 97 A HA -0.194 4.122 4.320 -0.006 0.000 0.217 97 A C 0.500 177.919 177.584 -0.275 0.000 1.181 97 A CA 0.886 52.850 52.037 -0.123 0.000 0.623 97 A CB -0.764 18.127 19.000 -0.183 0.000 0.818 97 A HN 0.659 nan 8.150 nan 0.000 0.443 98 W N 1.101 122.415 121.300 0.023 0.000 1.864 98 W HA 0.409 5.065 4.660 -0.007 0.000 0.425 98 W C 0.681 177.449 176.519 0.415 0.000 0.791 98 W CA -0.557 56.931 57.345 0.237 0.000 1.650 98 W CB 0.242 29.860 29.460 0.263 0.000 1.791 98 W HN 0.291 nan 8.180 nan 0.000 0.266 99 Q N 1.220 121.238 119.800 0.362 0.000 2.561 99 Q HA -0.128 4.209 4.340 -0.006 0.000 0.217 99 Q C 1.258 177.399 176.000 0.234 0.000 0.980 99 Q CA 1.028 56.994 55.803 0.272 0.000 0.927 99 Q CB 0.047 28.853 28.738 0.112 0.000 0.980 99 Q HN 0.596 nan 8.270 nan 0.000 0.525 100 K N -0.094 120.479 120.400 0.289 0.000 2.356 100 K HA 0.090 4.406 4.320 -0.006 0.000 0.195 100 K C 0.398 177.118 176.600 0.201 0.000 1.037 100 K CA -0.153 56.262 56.287 0.214 0.000 1.014 100 K CB 0.280 32.908 32.500 0.214 0.000 0.815 100 K HN 0.285 nan 8.250 nan 0.000 0.507 101 N N 2.955 121.822 118.700 0.278 0.000 2.441 101 N HA -0.072 4.664 4.740 -0.006 0.000 0.251 101 N C -0.278 175.286 175.510 0.089 0.000 1.242 101 N CA -0.029 53.139 53.050 0.197 0.000 0.898 101 N CB 0.428 39.078 38.487 0.272 0.000 1.100 101 N HN 0.182 nan 8.380 nan 0.000 0.443 102 Q N 0.903 120.729 119.800 0.044 0.000 2.315 102 Q HA -0.062 4.275 4.340 -0.006 0.000 0.289 102 Q C -0.362 175.588 176.000 -0.082 0.000 1.044 102 Q CA -0.127 55.667 55.803 -0.014 0.000 0.920 102 Q CB 0.599 29.320 28.738 -0.029 0.000 1.214 102 Q HN 0.626 nan 8.270 nan 0.000 0.392 103 D N 1.036 121.399 120.400 -0.063 0.000 3.006 103 D HA -0.213 4.424 4.640 -0.006 0.000 0.208 103 D C 0.398 176.685 176.300 -0.021 0.000 1.116 103 D CA 1.253 55.216 54.000 -0.061 0.000 0.998 103 D CB -0.390 40.300 40.800 -0.183 0.000 1.124 103 D HN 0.703 nan 8.370 nan 0.000 0.413 104 I N -0.040 120.516 120.570 -0.023 0.000 2.202 104 I HA -0.112 4.055 4.170 -0.006 0.000 0.242 104 I C -0.511 175.653 176.117 0.079 0.000 1.091 104 I CA 1.362 62.658 61.300 -0.007 0.000 1.368 104 I CB -2.202 35.812 38.000 0.023 0.000 1.058 104 I HN 0.124 nan 8.210 nan 0.000 0.410 105 P HA -0.158 nan 4.420 nan 0.000 0.216 105 P C 1.635 178.986 177.300 0.085 0.000 1.150 105 P CA 1.381 64.525 63.100 0.074 0.000 0.837 105 P CB 0.046 31.780 31.700 0.056 0.000 0.786 106 Q N -0.976 118.891 119.800 0.113 0.000 2.020 106 Q HA -0.101 4.235 4.340 -0.006 0.000 0.202 106 Q C 2.138 178.321 176.000 0.304 0.000 0.982 106 Q CA 1.259 57.166 55.803 0.173 0.000 0.838 106 Q CB -1.326 27.558 28.738 0.243 0.000 0.899 106 Q HN 0.170 nan 8.270 nan 0.000 0.423 107 L N 0.123 121.552 121.223 0.343 0.000 2.141 107 L HA -0.131 4.205 4.340 -0.006 0.000 0.209 107 L C 1.919 179.004 176.870 0.359 0.000 1.094 107 L CA 1.718 56.835 54.840 0.462 0.000 0.763 107 L CB -1.218 40.987 42.059 0.242 0.000 0.908 107 L HN 0.340 nan 8.230 nan 0.000 0.437 108 T N -0.234 114.452 114.554 0.221 0.000 2.777 108 T HA -0.099 4.248 4.350 -0.006 0.000 0.266 108 T C 1.674 176.460 174.700 0.144 0.000 1.040 108 T CA 1.615 63.827 62.100 0.187 0.000 1.141 108 T CB -0.053 68.894 68.868 0.131 0.000 0.868 108 T HN 0.469 nan 8.240 nan 0.000 0.444 109 S N 0.778 116.509 115.700 0.051 0.000 2.572 109 S HA 0.314 4.781 4.470 -0.006 0.000 0.228 109 S C 0.778 175.197 174.600 -0.302 0.000 0.963 109 S CA -0.443 57.714 58.200 -0.071 0.000 0.939 109 S CB -0.813 62.350 63.200 -0.062 0.000 0.804 109 S HN 0.540 nan 8.310 nan 0.000 0.480 110 I N 1.928 122.285 120.570 -0.355 0.000 6.679 110 I HA -0.227 3.940 4.170 -0.006 0.000 0.126 110 I C 0.411 175.625 176.117 -1.505 0.000 1.811 110 I CA 0.706 61.387 61.300 -1.031 0.000 2.117 110 I CB -2.339 35.086 38.000 -0.959 0.000 3.492 110 I HN 0.598 nan 8.210 nan 0.000 0.193 111 S N -0.616 114.531 115.700 -0.923 0.000 2.835 111 S HA 0.325 4.791 4.470 -0.006 0.000 0.248 111 S C -0.266 174.235 174.600 -0.165 0.000 1.070 111 S CA -0.893 56.935 58.200 -0.620 0.000 1.090 111 S CB -0.089 62.940 63.200 -0.285 0.000 0.978 111 S HN 0.529 nan 8.310 nan 0.000 0.510 112 W N 2.194 123.607 121.300 0.189 0.000 2.086 112 W HA 0.796 5.453 4.660 -0.006 0.000 0.355 112 W C 0.059 176.841 176.519 0.437 0.000 1.313 112 W CA -0.453 57.061 57.345 0.282 0.000 1.358 112 W CB -0.263 29.362 29.460 0.275 0.000 1.166 112 W HN 0.309 nan 8.180 nan 0.000 0.630 113 S N -1.129 114.938 115.700 0.612 0.000 2.661 113 S HA 0.521 4.987 4.470 -0.006 0.000 0.285 113 S C -2.266 172.513 174.600 0.299 0.000 1.138 113 S CA -1.499 56.984 58.200 0.472 0.000 0.855 113 S CB 1.762 65.134 63.200 0.286 0.000 1.136 113 S HN 0.253 nan 8.310 nan 0.000 0.484 114 P HA -0.093 nan 4.420 nan 0.000 0.219 114 P C 1.048 178.351 177.300 0.006 0.000 1.144 114 P CA 1.565 64.680 63.100 0.025 0.000 0.806 114 P CB -0.113 31.593 31.700 0.010 0.000 0.771 115 S N -2.877 112.847 115.700 0.041 0.000 2.634 115 S HA 0.113 4.579 4.470 -0.006 0.000 0.221 115 S C 0.829 175.414 174.600 -0.024 0.000 0.952 115 S CA -0.443 57.756 58.200 -0.001 0.000 0.930 115 S CB -0.857 62.350 63.200 0.012 0.000 0.780 115 S HN 0.006 nan 8.310 nan 0.000 0.498 116 S N 1.657 117.361 115.700 0.006 0.000 2.546 116 S HA 0.061 4.527 4.470 -0.006 0.000 0.290 116 S C 1.337 175.809 174.600 -0.214 0.000 1.262 116 S CA -0.418 57.757 58.200 -0.041 0.000 1.083 116 S CB 0.403 63.628 63.200 0.042 0.000 0.859 116 S HN 0.499 nan 8.310 nan 0.000 0.495 117 Q N 4.501 124.086 119.800 -0.359 0.000 2.083 117 Q HA -0.034 4.302 4.340 -0.006 0.000 0.198 117 Q C 2.055 177.414 176.000 -1.068 0.000 0.969 117 Q CA 1.103 56.480 55.803 -0.709 0.000 0.838 117 Q CB -0.192 28.053 28.738 -0.822 0.000 0.900 117 Q HN 0.701 nan 8.270 nan 0.000 0.436 118 R N 0.130 120.153 120.500 -0.795 0.000 2.120 118 R HA -0.043 4.293 4.340 -0.006 0.000 0.234 118 R C 2.094 178.188 176.300 -0.343 0.000 1.123 118 R CA 1.232 57.000 56.100 -0.553 0.000 0.975 118 R CB -0.838 29.261 30.300 -0.335 0.000 0.866 118 R HN 0.274 nan 8.270 nan 0.000 0.446 119 T N 0.928 115.282 114.554 -0.332 0.000 2.812 119 T HA -0.105 4.241 4.350 -0.006 0.000 0.264 119 T C 1.727 176.402 174.700 -0.043 0.000 1.042 119 T CA 1.042 62.998 62.100 -0.240 0.000 1.140 119 T CB -0.011 68.751 68.868 -0.176 0.000 0.870 119 T HN 0.379 nan 8.240 nan 0.000 0.445 120 E N -0.377 119.759 120.200 -0.106 0.000 2.077 120 E HA -0.161 4.185 4.350 -0.006 0.000 0.193 120 E C 1.888 178.608 176.600 0.201 0.000 0.989 120 E CA 1.031 57.436 56.400 0.008 0.000 0.800 120 E CB -0.034 29.637 29.700 -0.049 0.000 0.746 120 E HN 0.512 nan 8.360 nan 0.000 0.452 121 W N 0.403 121.685 121.300 -0.030 0.000 2.335 121 W HA -0.174 4.483 4.660 -0.006 0.000 0.311 121 W C 2.371 178.856 176.519 -0.057 0.000 1.213 121 W CA 0.660 57.973 57.345 -0.054 0.000 1.274 121 W CB -1.361 28.037 29.460 -0.103 0.000 1.148 121 W HN 0.051 nan 8.180 nan 0.000 0.498 122 V N -0.463 119.544 119.914 0.154 0.000 2.427 122 V HA -0.289 3.828 4.120 -0.006 0.000 0.248 122 V C 2.096 178.228 176.094 0.063 0.000 1.051 122 V CA 1.975 64.279 62.300 0.006 0.000 1.048 122 V CB -0.790 30.951 31.823 -0.136 0.000 0.666 122 V HN 0.154 nan 8.190 nan 0.000 0.456 123 Y N 0.117 120.454 120.300 0.061 0.000 2.145 123 Y HA -0.192 4.355 4.550 -0.006 0.000 0.286 123 Y C 2.329 178.286 175.900 0.095 0.000 1.145 123 Y CA 2.481 60.614 58.100 0.054 0.000 1.148 123 Y CB -0.164 38.280 38.460 -0.026 0.000 0.981 123 Y HN 0.136 nan 8.280 nan 0.000 0.507 124 V N 0.553 120.640 119.914 0.288 0.000 2.307 124 V HA -0.275 3.842 4.120 -0.006 0.000 0.245 124 V C 2.411 178.579 176.094 0.123 0.000 1.045 124 V CA 2.097 64.520 62.300 0.205 0.000 1.024 124 V CB -0.718 31.221 31.823 0.194 0.000 0.651 124 V HN 0.289 nan 8.190 nan 0.000 0.449 125 R N 0.817 121.362 120.500 0.074 0.000 2.080 125 R HA -0.145 4.192 4.340 -0.006 0.000 0.236 125 R C 2.068 178.431 176.300 0.105 0.000 1.137 125 R CA 1.980 58.116 56.100 0.060 0.000 0.943 125 R CB -1.089 29.220 30.300 0.016 0.000 0.846 125 R HN 0.463 nan 8.270 nan 0.000 0.431 126 L N -0.414 120.799 121.223 -0.017 0.000 1.989 126 L HA -0.101 4.235 4.340 -0.006 0.000 0.211 126 L C 2.513 179.390 176.870 0.011 0.000 1.071 126 L CA 1.768 56.560 54.840 -0.080 0.000 0.749 126 L CB -1.129 40.463 42.059 -0.778 0.000 0.890 126 L HN 0.548 nan 8.230 nan 0.000 0.431 127 G N -1.275 107.572 108.800 0.079 0.000 2.440 127 G HA2 -0.351 3.606 3.960 -0.006 0.000 0.218 127 G HA3 -0.351 3.606 3.960 -0.006 0.000 0.218 127 G C 1.468 176.390 174.900 0.036 0.000 1.154 127 G CA 0.937 46.118 45.100 0.136 0.000 0.767 127 G HN 0.367 nan 8.290 nan 0.000 0.552 128 Y N 1.997 122.273 120.300 -0.040 0.000 2.089 128 Y HA -0.169 4.377 4.550 -0.006 0.000 0.282 128 Y C 2.535 178.331 175.900 -0.174 0.000 1.139 128 Y CA 2.175 60.230 58.100 -0.076 0.000 1.123 128 Y CB -0.258 38.163 38.460 -0.065 0.000 0.980 128 Y HN 0.203 nan 8.280 nan 0.000 0.493 129 D N 0.528 120.881 120.400 -0.079 0.000 2.149 129 D HA -0.253 4.383 4.640 -0.006 0.000 0.194 129 D C 2.274 178.093 176.300 -0.800 0.000 1.001 129 D CA 2.147 55.857 54.000 -0.483 0.000 0.849 129 D CB -0.512 40.021 40.800 -0.446 0.000 0.939 129 D HN 0.507 nan 8.370 nan 0.000 0.449 130 I N 0.985 121.311 120.570 -0.407 0.000 2.361 130 I HA -0.244 3.922 4.170 -0.006 0.000 0.251 130 I C 2.503 178.517 176.117 -0.172 0.000 1.133 130 I CA 1.506 62.687 61.300 -0.198 0.000 1.413 130 I CB -0.582 37.306 38.000 -0.188 0.000 1.073 130 I HN 0.132 nan 8.210 nan 0.000 0.424 131 T N -1.593 112.823 114.554 -0.229 0.000 2.788 131 T HA -0.180 4.166 4.350 -0.006 0.000 0.268 131 T C 1.837 176.469 174.700 -0.114 0.000 1.044 131 T CA 0.847 62.901 62.100 -0.076 0.000 1.139 131 T CB -0.213 68.609 68.868 -0.078 0.000 0.867 131 T HN 0.237 nan 8.240 nan 0.000 0.454 132 Q N 0.261 119.810 119.800 -0.418 0.000 2.119 132 Q HA -0.025 4.312 4.340 -0.006 0.000 0.201 132 Q C 2.123 178.033 176.000 -0.150 0.000 0.972 132 Q CA 1.379 56.957 55.803 -0.375 0.000 0.847 132 Q CB -0.642 27.758 28.738 -0.565 0.000 0.903 132 Q HN 0.681 nan 8.270 nan 0.000 0.433 133 Y N 1.410 121.659 120.300 -0.085 0.000 2.242 133 Y HA -0.111 4.435 4.550 -0.006 0.000 0.291 133 Y C 2.056 178.009 175.900 0.088 0.000 1.137 133 Y CA 0.764 58.847 58.100 -0.027 0.000 1.181 133 Y CB -0.594 37.786 38.460 -0.134 0.000 0.989 133 Y HN 0.179 nan 8.280 nan 0.000 0.527 134 N N -0.435 118.392 118.700 0.211 0.000 2.142 134 N HA -0.180 4.557 4.740 -0.006 0.000 0.186 134 N C 1.777 177.409 175.510 0.202 0.000 1.023 134 N CA 1.054 54.227 53.050 0.204 0.000 0.852 134 N CB -0.937 37.666 38.487 0.192 0.000 0.998 134 N HN 0.285 nan 8.380 nan 0.000 0.424 135 F N 1.081 121.010 119.950 -0.035 0.000 2.069 135 F HA -0.173 4.350 4.527 -0.006 0.000 0.298 135 F C 2.192 177.923 175.800 -0.115 0.000 1.113 135 F CA 1.128 58.965 58.000 -0.272 0.000 1.214 135 F CB -0.818 37.795 39.000 -0.646 0.000 0.978 135 F HN 0.001 nan 8.300 nan 0.000 0.474 136 F N 0.597 120.467 119.950 -0.133 0.000 2.126 136 F HA -0.217 4.307 4.527 -0.005 0.000 0.299 136 F C 1.993 177.733 175.800 -0.099 0.000 1.096 136 F CA 1.867 59.816 58.000 -0.085 0.000 1.255 136 F CB -0.558 38.543 39.000 0.168 0.000 0.997 136 F HN -0.007 nan 8.300 nan 0.000 0.479 137 L N -0.235 121.078 121.223 0.150 0.000 2.056 137 L HA -0.209 4.127 4.340 -0.006 0.000 0.207 137 L C 2.148 178.962 176.870 -0.093 0.000 1.078 137 L CA 1.386 56.272 54.840 0.076 0.000 0.749 137 L CB -0.816 41.352 42.059 0.182 0.000 0.901 137 L HN 0.072 nan 8.230 nan 0.000 0.433 138 D N -0.517 119.816 120.400 -0.112 0.000 2.117 138 D HA -0.162 4.474 4.640 -0.006 0.000 0.198 138 D C 2.325 178.403 176.300 -0.369 0.000 0.982 138 D CA 0.941 54.849 54.000 -0.155 0.000 0.828 138 D CB -0.094 40.662 40.800 -0.074 0.000 0.967 138 D HN 0.235 nan 8.370 nan 0.000 0.464 139 Q N -0.333 119.056 119.800 -0.685 0.000 2.369 139 Q HA -0.034 4.302 4.340 -0.006 0.000 0.206 139 Q C 1.698 177.317 176.000 -0.634 0.000 0.963 139 Q CA 1.051 56.292 55.803 -0.936 0.000 0.894 139 Q CB -0.135 27.424 28.738 -1.966 0.000 0.965 139 Q HN 0.452 nan 8.270 nan 0.000 0.475 140 T N -4.064 110.183 114.554 -0.513 0.000 3.044 140 T HA 0.219 4.566 4.350 -0.006 0.000 0.260 140 T C 0.411 174.990 174.700 -0.203 0.000 1.019 140 T CA -0.374 61.516 62.100 -0.350 0.000 0.921 140 T CB 0.481 69.052 68.868 -0.495 0.000 1.053 140 T HN -0.006 nan 8.240 nan 0.000 0.533 141 E N 0.830 120.927 120.200 -0.173 0.000 2.437 141 E HA 0.356 4.702 4.350 -0.006 0.000 0.263 141 E C 1.324 177.878 176.600 -0.078 0.000 1.030 141 E CA 1.112 57.458 56.400 -0.090 0.000 0.934 141 E CB 0.140 29.800 29.700 -0.066 0.000 0.943 141 E HN 0.541 nan 8.360 nan 0.000 0.444 142 G N 2.704 111.476 108.800 -0.047 0.000 2.268 142 G HA2 -0.311 3.645 3.960 -0.006 0.000 0.240 142 G HA3 -0.311 3.645 3.960 -0.006 0.000 0.240 142 G C 0.344 175.221 174.900 -0.038 0.000 1.010 142 G CA 0.134 45.211 45.100 -0.039 0.000 0.618 142 G HN 0.453 nan 8.290 nan 0.000 0.516 143 M N 1.874 121.445 119.600 -0.048 0.000 2.228 143 M HA 0.389 4.865 4.480 -0.006 0.000 0.351 143 M C 1.558 177.840 176.300 -0.030 0.000 1.233 143 M CA 1.258 56.533 55.300 -0.042 0.000 1.129 143 M CB 0.911 33.478 32.600 -0.054 0.000 1.604 143 M HN 0.398 nan 8.290 nan 0.000 0.457 144 T N -2.891 111.647 114.554 -0.026 0.000 3.043 144 T HA 0.086 4.433 4.350 -0.006 0.000 0.272 144 T C 0.238 174.922 174.700 -0.026 0.000 0.990 144 T CA -0.723 61.363 62.100 -0.022 0.000 0.897 144 T CB -0.184 68.674 68.868 -0.017 0.000 1.111 144 T HN 0.729 nan 8.240 nan 0.000 0.529 145 D N 1.462 121.844 120.400 -0.030 0.000 2.382 145 D HA 0.256 4.893 4.640 -0.006 0.000 0.240 145 D C 1.483 177.757 176.300 -0.043 0.000 1.146 145 D CA 0.168 54.149 54.000 -0.033 0.000 0.897 145 D CB 1.462 42.242 40.800 -0.032 0.000 1.197 145 D HN 0.132 nan 8.370 nan 0.000 0.432 146 A N 1.982 124.774 122.820 -0.048 0.000 1.884 146 A HA -0.326 3.990 4.320 -0.006 0.000 0.219 146 A C 2.055 179.582 177.584 -0.095 0.000 1.197 146 A CA 2.342 54.338 52.037 -0.069 0.000 0.637 146 A CB -0.869 18.093 19.000 -0.063 0.000 0.827 146 A HN 0.749 nan 8.150 nan 0.000 0.450 147 E N -0.516 119.632 120.200 -0.085 0.000 2.077 147 E HA -0.117 4.229 4.350 -0.006 0.000 0.193 147 E C 2.061 178.588 176.600 -0.123 0.000 0.989 147 E CA 2.060 58.395 56.400 -0.109 0.000 0.800 147 E CB -0.719 28.930 29.700 -0.086 0.000 0.746 147 E HN 0.533 nan 8.360 nan 0.000 0.452 148 T N 0.957 115.464 114.554 -0.079 0.000 2.788 148 T HA -0.084 4.263 4.350 -0.006 0.000 0.268 148 T C 1.832 176.526 174.700 -0.011 0.000 1.044 148 T CA 1.182 63.259 62.100 -0.037 0.000 1.139 148 T CB -0.229 68.624 68.868 -0.026 0.000 0.867 148 T HN 0.126 nan 8.240 nan 0.000 0.454 149 L N 0.308 121.510 121.223 -0.034 0.000 2.083 149 L HA -0.089 4.247 4.340 -0.006 0.000 0.209 149 L C 2.914 179.766 176.870 -0.030 0.000 1.083 149 L CA 1.384 56.211 54.840 -0.022 0.000 0.752 149 L CB -0.427 41.609 42.059 -0.039 0.000 0.899 149 L HN 0.182 nan 8.230 nan 0.000 0.433 150 R N -0.472 119.975 120.500 -0.089 0.000 2.075 150 R HA -0.146 4.190 4.340 -0.006 0.000 0.232 150 R C 2.308 178.601 176.300 -0.011 0.000 1.126 150 R CA 1.185 57.219 56.100 -0.110 0.000 0.963 150 R CB -0.240 29.904 30.300 -0.259 0.000 0.858 150 R HN 0.484 nan 8.270 nan 0.000 0.435 151 Q N 0.145 119.899 119.800 -0.075 0.000 2.084 151 Q HA -0.136 4.201 4.340 -0.006 0.000 0.202 151 Q C 2.153 178.273 176.000 0.200 0.000 0.978 151 Q CA 1.372 57.117 55.803 -0.097 0.000 0.844 151 Q CB -0.063 28.375 28.738 -0.499 0.000 0.898 151 Q HN 0.290 nan 8.270 nan 0.000 0.426 152 R N 0.225 120.872 120.500 0.246 0.000 2.096 152 R HA -0.093 4.243 4.340 -0.006 0.000 0.235 152 R C 2.287 178.692 176.300 0.175 0.000 1.127 152 R CA 1.108 57.386 56.100 0.296 0.000 0.968 152 R CB -0.340 30.084 30.300 0.206 0.000 0.861 152 R HN 0.203 nan 8.270 nan 0.000 0.440 153 A N 1.334 124.225 122.820 0.118 0.000 1.902 153 A HA -0.196 4.120 4.320 -0.006 0.000 0.217 153 A C 1.891 179.548 177.584 0.123 0.000 1.181 153 A CA 1.405 53.497 52.037 0.092 0.000 0.623 153 A CB -0.304 18.723 19.000 0.045 0.000 0.818 153 A HN 0.308 nan 8.150 nan 0.000 0.443 154 E N -0.413 119.881 120.200 0.157 0.000 2.106 154 E HA -0.127 4.220 4.350 -0.006 0.000 0.192 154 E C 1.856 178.478 176.600 0.037 0.000 0.984 154 E CA 0.936 57.448 56.400 0.187 0.000 0.806 154 E CB -0.167 29.753 29.700 0.367 0.000 0.750 154 E HN 0.509 nan 8.360 nan 0.000 0.458 155 I N 1.026 121.595 120.570 -0.001 0.000 2.226 155 I HA -0.227 3.939 4.170 -0.006 0.000 0.245 155 I C 2.246 178.217 176.117 -0.243 0.000 1.100 155 I CA 1.401 62.575 61.300 -0.210 0.000 1.374 155 I CB -0.860 37.117 38.000 -0.038 0.000 1.057 155 I HN 0.087 nan 8.210 nan 0.000 0.413 156 R N -0.205 120.278 120.500 -0.028 0.000 2.096 156 R HA -0.208 4.129 4.340 -0.006 0.000 0.235 156 R C 2.309 178.588 176.300 -0.034 0.000 1.127 156 R CA 1.410 57.510 56.100 -0.000 0.000 0.968 156 R CB -0.528 29.813 30.300 0.068 0.000 0.861 156 R HN 0.272 nan 8.270 nan 0.000 0.440 157 F N 1.525 121.401 119.950 -0.123 0.000 2.102 157 F HA -0.154 4.369 4.527 -0.006 0.000 0.298 157 F C 1.788 177.487 175.800 -0.169 0.000 1.105 157 F CA 1.422 59.358 58.000 -0.107 0.000 1.239 157 F CB -0.294 38.648 39.000 -0.097 0.000 0.991 157 F HN -0.116 nan 8.300 nan 0.000 0.474 158 L N 0.132 121.043 121.223 -0.520 0.000 2.083 158 L HA -0.201 4.135 4.340 -0.006 0.000 0.209 158 L C 2.748 179.236 176.870 -0.637 0.000 1.083 158 L CA 1.680 56.072 54.840 -0.747 0.000 0.752 158 L CB -0.725 40.703 42.059 -1.052 0.000 0.899 158 L HN 0.158 nan 8.230 nan 0.000 0.433 159 R N 0.311 120.416 120.500 -0.658 0.000 2.075 159 R HA -0.146 4.191 4.340 -0.006 0.000 0.232 159 R C 2.363 178.700 176.300 0.062 0.000 1.126 159 R CA 1.309 57.242 56.100 -0.277 0.000 0.963 159 R CB -0.191 30.068 30.300 -0.069 0.000 0.858 159 R HN 0.318 nan 8.270 nan 0.000 0.435 160 A N 1.193 124.037 122.820 0.040 0.000 1.902 160 A HA -0.169 4.148 4.320 -0.006 0.000 0.217 160 A C 2.032 179.707 177.584 0.152 0.000 1.181 160 A CA 1.286 53.423 52.037 0.167 0.000 0.623 160 A CB -0.633 18.372 19.000 0.008 0.000 0.818 160 A HN 0.396 nan 8.150 nan 0.000 0.443 161 L N -0.752 120.417 121.223 -0.091 0.000 2.046 161 L HA -0.174 4.163 4.340 -0.006 0.000 0.208 161 L C 2.208 179.295 176.870 0.362 0.000 1.077 161 L CA 2.533 57.401 54.840 0.047 0.000 0.747 161 L CB -0.882 41.044 42.059 -0.221 0.000 0.896 161 L HN 0.520 nan 8.230 nan 0.000 0.432 162 H N -2.256 116.919 119.070 0.174 0.000 2.387 162 H HA -0.126 4.426 4.556 -0.006 0.000 0.299 162 H C 1.779 177.234 175.328 0.212 0.000 1.090 162 H CA 2.180 58.351 56.048 0.206 0.000 1.332 162 H CB -0.303 29.456 29.762 -0.006 0.000 1.386 162 H HN 0.361 nan 8.280 nan 0.000 0.516 163 Y N -1.422 119.134 120.300 0.426 0.000 2.352 163 Y HA -0.196 4.351 4.550 -0.006 0.000 0.292 163 Y C 2.117 178.193 175.900 0.294 0.000 1.136 163 Y CA 0.839 59.187 58.100 0.414 0.000 1.227 163 Y CB -0.577 38.105 38.460 0.371 0.000 0.991 163 Y HN 0.357 nan 8.280 nan 0.000 0.545 164 W N -0.702 120.747 121.300 0.247 0.000 2.388 164 W HA -0.249 4.408 4.660 -0.006 0.000 0.294 164 W C 1.592 178.105 176.519 -0.011 0.000 1.212 164 W CA 1.554 58.920 57.345 0.035 0.000 1.271 164 W CB -0.889 28.532 29.460 -0.066 0.000 1.126 164 W HN 0.097 nan 8.180 nan 0.000 0.535 165 Y N -0.781 119.436 120.300 -0.139 0.000 2.181 165 Y HA -0.199 4.347 4.550 -0.006 0.000 0.288 165 Y C 2.309 178.052 175.900 -0.262 0.000 1.146 165 Y CA 2.049 59.898 58.100 -0.419 0.000 1.164 165 Y CB -1.206 37.124 38.460 -0.217 0.000 0.982 165 Y HN -0.127 nan 8.280 nan 0.000 0.515 166 F N -0.952 119.076 119.950 0.129 0.000 2.102 166 F HA -0.219 4.304 4.527 -0.005 0.000 0.298 166 F C 2.234 178.104 175.800 0.118 0.000 1.105 166 F CA 1.089 59.225 58.000 0.226 0.000 1.239 166 F CB -1.090 38.024 39.000 0.191 0.000 0.991 166 F HN 0.050 nan 8.300 nan 0.000 0.474 167 L N 0.303 121.589 121.223 0.106 0.000 2.046 167 L HA -0.197 4.139 4.340 -0.006 0.000 0.208 167 L C 1.903 178.538 176.870 -0.391 0.000 1.077 167 L CA 2.176 56.914 54.840 -0.171 0.000 0.747 167 L CB -1.114 40.732 42.059 -0.355 0.000 0.896 167 L HN 0.139 nan 8.230 nan 0.000 0.432 168 D N -1.186 118.799 120.400 -0.691 0.000 2.117 168 D HA -0.176 4.461 4.640 -0.006 0.000 0.198 168 D C 2.140 178.284 176.300 -0.260 0.000 0.982 168 D CA 1.459 55.114 54.000 -0.574 0.000 0.828 168 D CB -0.029 40.039 40.800 -1.220 0.000 0.967 168 D HN 0.416 nan 8.370 nan 0.000 0.464 169 L N -1.221 119.843 121.223 -0.264 0.000 2.095 169 L HA 0.032 4.369 4.340 -0.006 0.000 0.204 169 L C 1.374 178.066 176.870 -0.297 0.000 1.080 169 L CA 0.674 55.340 54.840 -0.290 0.000 0.759 169 L CB -0.111 41.628 42.059 -0.533 0.000 0.914 169 L HN 0.099 nan 8.230 nan 0.000 0.439 170 F N -1.620 118.429 119.950 0.165 0.000 2.724 170 F HA 0.347 4.871 4.527 -0.006 0.000 0.306 170 F C 1.722 177.613 175.800 0.153 0.000 1.100 170 F CA 0.429 58.554 58.000 0.209 0.000 1.255 170 F CB 0.338 39.506 39.000 0.280 0.000 1.072 170 F HN 0.057 nan 8.300 nan 0.000 0.589 171 G N 1.370 110.319 108.800 0.249 0.000 2.179 171 G HA2 -0.299 3.658 3.960 -0.006 0.000 0.260 171 G HA3 -0.299 3.658 3.960 -0.006 0.000 0.260 171 G C 0.222 175.204 174.900 0.137 0.000 0.977 171 G CA 0.693 45.892 45.100 0.163 0.000 0.641 171 G HN 0.546 nan 8.290 nan 0.000 0.533 172 K N -1.936 118.570 120.400 0.175 0.000 2.617 172 K HA 0.859 5.176 4.320 -0.006 0.000 0.293 172 K C -0.848 175.772 176.600 0.034 0.000 1.034 172 K CA -0.574 55.763 56.287 0.082 0.000 0.884 172 K CB 1.132 33.670 32.500 0.064 0.000 1.541 172 K HN 1.551 nan 8.250 nan 0.000 0.409 173 A N 0.515 123.266 122.820 -0.116 0.000 2.594 173 A HA 0.614 4.930 4.320 -0.006 0.000 0.295 173 A C -2.956 174.406 177.584 -0.369 0.000 1.071 173 A CA -1.448 50.325 52.037 -0.440 0.000 0.685 173 A CB 1.793 20.643 19.000 -0.250 0.000 1.285 173 A HN 0.525 nan 8.150 nan 0.000 0.405 174 P HA 0.305 nan 4.420 nan 0.000 0.277 174 P C -1.014 176.203 177.300 -0.138 0.000 1.354 174 P CA 0.270 63.196 63.100 -0.290 0.000 0.891 174 P CB -0.009 31.485 31.700 -0.344 0.000 1.058 175 F N 4.969 124.812 119.950 -0.177 0.000 2.394 175 F HA 0.454 4.978 4.527 -0.006 0.000 0.340 175 F C 0.171 175.914 175.800 -0.096 0.000 1.105 175 F CA 0.039 57.960 58.000 -0.133 0.000 1.124 175 F CB 1.238 40.068 39.000 -0.283 0.000 1.145 175 F HN 0.134 nan 8.300 nan 0.000 0.505 176 K N 4.958 124.735 120.400 -1.039 0.000 2.571 176 K HA 0.073 4.390 4.320 -0.006 0.000 0.252 176 K C -0.313 175.687 176.600 -1.000 0.000 0.956 176 K CA -0.558 55.264 56.287 -0.775 0.000 0.822 176 K CB 2.103 34.411 32.500 -0.320 0.000 1.286 176 K HN 0.582 nan 8.250 nan 0.000 0.439 177 E N 1.463 121.165 120.200 -0.831 0.000 2.250 177 E HA 0.019 4.365 4.350 -0.006 0.000 0.192 177 E C 0.019 176.273 176.600 -0.578 0.000 0.986 177 E CA 1.384 57.403 56.400 -0.635 0.000 0.849 177 E CB 0.443 29.864 29.700 -0.465 0.000 0.797 177 E HN 0.455 nan 8.360 nan 0.000 0.482 178 H N -1.674 117.352 119.070 -0.072 0.000 2.869 178 H HA 0.239 4.791 4.556 -0.006 0.000 0.342 178 H C -1.220 174.141 175.328 0.055 0.000 1.250 178 H CA -1.025 55.035 56.048 0.019 0.000 1.217 178 H CB 0.374 30.147 29.762 0.017 0.000 1.917 178 H HN 0.017 nan 8.280 nan 0.000 0.586 179 F N 2.475 122.502 119.950 0.128 0.000 2.371 179 F HA 0.376 4.899 4.527 -0.006 0.000 0.363 179 F C -0.155 175.675 175.800 0.049 0.000 1.122 179 F CA -0.210 57.833 58.000 0.072 0.000 1.129 179 F CB 0.140 39.229 39.000 0.149 0.000 1.173 179 F HN 0.517 nan 8.300 nan 0.000 0.489 180 S N 3.787 119.175 115.700 -0.521 0.000 2.672 180 S HA 0.340 4.806 4.470 -0.006 0.000 0.271 180 S C -0.216 174.129 174.600 -0.426 0.000 1.171 180 S CA -1.055 56.900 58.200 -0.408 0.000 0.817 180 S CB 1.238 64.344 63.200 -0.157 0.000 1.150 180 S HN 0.486 nan 8.310 nan 0.000 0.478 181 N N 0.783 119.319 118.700 -0.272 0.000 2.467 181 N HA 0.109 4.846 4.740 -0.006 0.000 0.184 181 N C -0.715 174.710 175.510 -0.141 0.000 1.106 181 N CA 0.479 53.407 53.050 -0.204 0.000 0.892 181 N CB -0.436 37.967 38.487 -0.139 0.000 0.969 181 N HN 0.576 nan 8.380 nan 0.000 0.454 182 D N 0.391 120.715 120.400 -0.127 0.000 2.382 182 D HA 0.095 4.731 4.640 -0.006 0.000 0.240 182 D C 0.470 176.720 176.300 -0.084 0.000 1.146 182 D CA 0.088 54.037 54.000 -0.085 0.000 0.897 182 D CB 1.196 41.958 40.800 -0.064 0.000 1.197 182 D HN -0.027 nan 8.370 nan 0.000 0.432 183 L N 2.616 123.804 121.223 -0.058 0.000 2.349 183 L HA 0.280 4.616 4.340 -0.006 0.000 0.275 183 L C -1.962 174.880 176.870 -0.047 0.000 1.115 183 L CA -1.732 53.078 54.840 -0.049 0.000 0.820 183 L CB 0.708 42.747 42.059 -0.033 0.000 1.135 183 L HN 0.184 nan 8.230 nan 0.000 0.445 184 P HA 0.035 nan 4.420 nan 0.000 0.269 184 P C -0.728 176.562 177.300 -0.017 0.000 1.209 184 P CA -0.263 62.806 63.100 -0.052 0.000 0.776 184 P CB 0.758 32.412 31.700 -0.077 0.000 0.876 185 V N -0.459 119.469 119.914 0.023 0.000 3.109 185 V HA 0.456 4.573 4.120 -0.006 0.000 0.317 185 V C 0.108 176.213 176.094 0.018 0.000 1.074 185 V CA -0.842 61.472 62.300 0.024 0.000 1.033 185 V CB 1.296 33.143 31.823 0.039 0.000 1.111 185 V HN 0.446 nan 8.190 nan 0.000 0.458 186 E N 1.315 121.507 120.200 -0.014 0.000 2.259 186 E HA 0.351 4.698 4.350 -0.006 0.000 0.281 186 E C -0.742 175.813 176.600 -0.076 0.000 1.027 186 E CA -0.548 55.829 56.400 -0.039 0.000 0.838 186 E CB 1.059 30.740 29.700 -0.032 0.000 1.066 186 E HN 0.734 nan 8.360 nan 0.000 0.401 187 K N 4.964 125.297 120.400 -0.111 0.000 2.559 187 K HA 0.220 4.537 4.320 -0.006 0.000 0.249 187 K C -0.925 175.603 176.600 -0.120 0.000 0.958 187 K CA -0.645 55.525 56.287 -0.194 0.000 0.901 187 K CB 0.705 32.947 32.500 -0.429 0.000 1.124 187 K HN 0.429 nan 8.250 nan 0.000 0.437 188 K N 2.101 122.458 120.400 -0.071 0.000 2.245 188 K HA 0.592 4.908 4.320 -0.006 0.000 0.234 188 K C 0.821 177.425 176.600 0.008 0.000 1.021 188 K CA -0.569 55.709 56.287 -0.014 0.000 0.898 188 K CB 0.907 33.415 32.500 0.013 0.000 1.163 188 K HN 0.464 nan 8.250 nan 0.000 0.459 189 G N 1.050 109.878 108.800 0.047 0.000 2.699 189 G HA2 -0.443 3.514 3.960 -0.006 0.000 0.408 189 G HA3 -0.443 3.514 3.960 -0.006 0.000 0.408 189 G C 1.052 176.013 174.900 0.102 0.000 1.112 189 G CA 1.915 47.062 45.100 0.078 0.000 0.885 189 G HN 0.728 nan 8.290 nan 0.000 0.690 190 T N 0.705 115.312 114.554 0.088 0.000 2.649 190 T HA -0.200 4.147 4.350 -0.006 0.000 0.268 190 T C 2.102 176.885 174.700 0.139 0.000 1.036 190 T CA 2.301 64.470 62.100 0.115 0.000 1.157 190 T CB -0.342 68.563 68.868 0.062 0.000 0.861 190 T HN 0.676 nan 8.240 nan 0.000 0.445 191 E N 0.295 120.526 120.200 0.052 0.000 2.077 191 E HA -0.135 4.212 4.350 -0.006 0.000 0.193 191 E C 2.208 178.793 176.600 -0.025 0.000 0.989 191 E CA 0.875 57.272 56.400 -0.005 0.000 0.800 191 E CB -0.208 29.448 29.700 -0.073 0.000 0.746 191 E HN 0.326 nan 8.360 nan 0.000 0.452 192 L N 0.466 121.668 121.223 -0.035 0.000 2.056 192 L HA -0.149 4.187 4.340 -0.006 0.000 0.207 192 L C 2.219 179.124 176.870 0.059 0.000 1.078 192 L CA 1.850 56.653 54.840 -0.061 0.000 0.749 192 L CB -0.970 41.058 42.059 -0.052 0.000 0.901 192 L HN 0.296 nan 8.230 nan 0.000 0.433 193 Y N 0.173 120.471 120.300 -0.005 0.000 2.097 193 Y HA -0.285 4.261 4.550 -0.006 0.000 0.282 193 Y C 2.415 178.326 175.900 0.018 0.000 1.152 193 Y CA 2.570 60.687 58.100 0.027 0.000 1.136 193 Y CB -0.840 37.667 38.460 0.078 0.000 0.975 193 Y HN 0.200 nan 8.280 nan 0.000 0.498 194 T N -0.020 114.567 114.554 0.055 0.000 2.759 194 T HA -0.272 4.075 4.350 -0.006 0.000 0.269 194 T C 1.490 176.125 174.700 -0.108 0.000 1.042 194 T CA 1.744 63.813 62.100 -0.053 0.000 1.140 194 T CB -0.799 68.109 68.868 0.067 0.000 0.864 194 T HN 0.630 nan 8.240 nan 0.000 0.455 195 Y N 1.416 121.613 120.300 -0.172 0.000 2.224 195 Y HA -0.068 4.479 4.550 -0.006 0.000 0.289 195 Y C 1.910 177.720 175.900 -0.150 0.000 1.146 195 Y CA 0.994 58.983 58.100 -0.184 0.000 1.182 195 Y CB -0.370 37.913 38.460 -0.296 0.000 0.983 195 Y HN 0.199 nan 8.280 nan 0.000 0.524 196 I N -0.131 120.359 120.570 -0.133 0.000 2.286 196 I HA -0.267 3.900 4.170 -0.006 0.000 0.245 196 I C 2.320 178.280 176.117 -0.263 0.000 1.104 196 I CA 0.994 62.205 61.300 -0.148 0.000 1.397 196 I CB -0.502 37.496 38.000 -0.003 0.000 1.072 196 I HN 0.245 nan 8.210 nan 0.000 0.417 197 Q N 0.557 120.129 119.800 -0.381 0.000 2.124 197 Q HA -0.205 4.131 4.340 -0.006 0.000 0.202 197 Q C 1.957 177.816 176.000 -0.235 0.000 0.977 197 Q CA 1.311 56.881 55.803 -0.388 0.000 0.850 197 Q CB -0.608 27.796 28.738 -0.556 0.000 0.901 197 Q HN 0.575 nan 8.270 nan 0.000 0.429 198 N N 0.486 119.045 118.700 -0.235 0.000 2.216 198 N HA -0.147 4.589 4.740 -0.006 0.000 0.183 198 N C 1.456 176.854 175.510 -0.187 0.000 1.017 198 N CA 0.682 53.627 53.050 -0.174 0.000 0.861 198 N CB 0.343 38.727 38.487 -0.171 0.000 0.986 198 N HN 0.150 nan 8.380 nan 0.000 0.428 199 E N 1.200 121.217 120.200 -0.306 0.000 2.058 199 E HA -0.143 4.204 4.350 -0.006 0.000 0.194 199 E C 2.254 178.805 176.600 -0.082 0.000 0.997 199 E CA 0.702 56.957 56.400 -0.242 0.000 0.801 199 E CB -0.364 29.144 29.700 -0.320 0.000 0.746 199 E HN 0.453 nan 8.360 nan 0.000 0.450 200 L N 1.303 122.492 121.223 -0.058 0.000 2.093 200 L HA -0.143 4.194 4.340 -0.006 0.000 0.208 200 L C 2.436 179.344 176.870 0.064 0.000 1.085 200 L CA 0.948 55.812 54.840 0.039 0.000 0.755 200 L CB -0.502 41.583 42.059 0.044 0.000 0.904 200 L HN 0.148 nan 8.230 nan 0.000 0.435 201 N N -0.045 118.674 118.700 0.032 0.000 2.331 201 N HA -0.175 4.561 4.740 -0.006 0.000 0.180 201 N C 1.625 177.180 175.510 0.075 0.000 1.019 201 N CA 0.909 54.012 53.050 0.088 0.000 0.881 201 N CB 0.266 38.795 38.487 0.070 0.000 0.972 201 N HN 0.337 nan 8.380 nan 0.000 0.435 202 E N 0.904 121.122 120.200 0.031 0.000 2.158 202 E HA -0.066 4.280 4.350 -0.006 0.000 0.191 202 E C 1.982 178.607 176.600 0.041 0.000 0.982 202 E CA 0.544 56.962 56.400 0.029 0.000 0.823 202 E CB 0.029 29.729 29.700 0.000 0.000 0.766 202 E HN 0.669 nan 8.360 nan 0.000 0.468 203 I N -1.967 118.630 120.570 0.045 0.000 3.728 203 I HA 0.107 4.273 4.170 -0.006 0.000 0.307 203 I C 2.075 178.218 176.117 0.043 0.000 1.276 203 I CA 0.312 61.640 61.300 0.047 0.000 1.285 203 I CB -0.048 37.988 38.000 0.060 0.000 1.038 203 I HN -0.103 nan 8.210 nan 0.000 0.445 204 E N 2.457 122.697 120.200 0.066 0.000 2.048 204 E HA -0.322 4.024 4.350 -0.006 0.000 0.202 204 E C 2.306 178.928 176.600 0.037 0.000 1.021 204 E CA 2.284 58.721 56.400 0.061 0.000 0.825 204 E CB -0.146 29.660 29.700 0.176 0.000 0.756 204 E HN 0.643 nan 8.360 nan 0.000 0.454 205 A N 0.967 123.823 122.820 0.061 0.000 1.997 205 A HA -0.230 4.087 4.320 -0.006 0.000 0.221 205 A C 1.616 179.201 177.584 0.002 0.000 1.172 205 A CA 2.122 54.184 52.037 0.043 0.000 0.645 205 A CB -0.405 18.624 19.000 0.047 0.000 0.813 205 A HN 0.327 nan 8.150 nan 0.000 0.454 206 D N -1.093 119.300 120.400 -0.011 0.000 2.339 206 D HA 0.180 4.817 4.640 -0.006 0.000 0.217 206 D C 0.528 176.774 176.300 -0.090 0.000 1.050 206 D CA 0.222 54.194 54.000 -0.047 0.000 0.856 206 D CB 0.025 40.808 40.800 -0.028 0.000 0.922 206 D HN 0.490 nan 8.370 nan 0.000 0.518 207 M N -0.090 119.464 119.600 -0.076 0.000 2.359 207 M HA 0.208 4.684 4.480 -0.006 0.000 0.322 207 M C 0.039 176.287 176.300 -0.087 0.000 1.166 207 M CA -0.671 54.574 55.300 -0.092 0.000 1.067 207 M CB 1.093 33.631 32.600 -0.103 0.000 1.523 207 M HN -0.142 nan 8.290 nan 0.000 0.467 208 Y N 1.064 121.321 120.300 -0.070 0.000 2.550 208 Y HA -0.046 4.500 4.550 -0.005 0.000 0.343 208 Y C 1.081 176.929 175.900 -0.088 0.000 1.245 208 Y CA 0.144 58.208 58.100 -0.060 0.000 1.462 208 Y CB 0.453 38.883 38.460 -0.050 0.000 1.340 208 Y HN 0.475 nan 8.280 nan 0.000 0.604 209 E N 3.356 123.651 120.200 0.157 0.000 2.392 209 E HA 0.109 4.455 4.350 -0.006 0.000 0.259 209 E C -2.376 174.238 176.600 0.023 0.000 1.108 209 E CA -1.906 54.529 56.400 0.058 0.000 0.916 209 E CB 0.123 29.869 29.700 0.077 0.000 0.989 209 E HN 0.302 nan 8.360 nan 0.000 0.432 210 P HA -0.067 nan 4.420 nan 0.000 0.258 210 P C -0.278 176.931 177.300 -0.152 0.000 1.172 210 P CA 0.865 63.962 63.100 -0.005 0.000 0.762 210 P CB 0.285 32.039 31.700 0.090 0.000 0.764 211 R N 1.606 121.988 120.500 -0.196 0.000 3.963 211 R HA -0.208 4.129 4.340 -0.006 0.000 0.394 211 R C 0.652 176.862 176.300 -0.149 0.000 1.131 211 R CA 0.562 56.521 56.100 -0.234 0.000 1.059 211 R CB -1.561 28.497 30.300 -0.404 0.000 1.614 211 R HN 0.564 nan 8.270 nan 0.000 0.546 212 Q N -0.465 119.255 119.800 -0.133 0.000 2.356 212 Q HA 0.289 4.625 4.340 -0.006 0.000 0.205 212 Q C 0.749 176.409 176.000 -0.567 0.000 0.901 212 Q CA 0.827 56.521 55.803 -0.181 0.000 0.938 212 Q CB 1.009 29.751 28.738 0.007 0.000 1.081 212 Q HN 0.438 nan 8.270 nan 0.000 0.517 213 A N 2.027 124.488 122.820 -0.598 0.000 2.293 213 A HA 0.555 4.872 4.320 -0.006 0.000 0.302 213 A C -2.243 175.079 177.584 -0.436 0.000 1.119 213 A CA -1.316 50.168 52.037 -0.922 0.000 0.823 213 A CB -0.003 18.745 19.000 -0.420 0.000 1.097 213 A HN -0.060 nan 8.150 nan 0.000 0.491 214 P HA 0.042 nan 4.420 nan 0.000 0.265 214 P C -0.482 176.767 177.300 -0.085 0.000 1.187 214 P CA 0.173 63.184 63.100 -0.149 0.000 0.766 214 P CB 0.097 31.735 31.700 -0.104 0.000 0.820 215 F N 2.928 122.799 119.950 -0.132 0.000 2.571 215 F HA 0.301 4.825 4.527 -0.005 0.000 0.390 215 F C 1.480 177.209 175.800 -0.119 0.000 1.043 215 F CA 1.983 59.925 58.000 -0.097 0.000 1.164 215 F CB -0.554 38.410 39.000 -0.061 0.000 1.049 215 F HN 0.600 nan 8.300 nan 0.000 0.552 216 G N 4.842 113.258 108.800 -0.641 0.000 2.421 216 G HA2 -0.159 3.798 3.960 -0.006 0.000 0.188 216 G HA3 -0.159 3.798 3.960 -0.006 0.000 0.188 216 G C 0.253 174.806 174.900 -0.578 0.000 1.001 216 G CA -0.575 44.187 45.100 -0.564 0.000 0.693 216 G HN 0.634 nan 8.290 nan 0.000 0.479 217 R N 0.636 120.839 120.500 -0.494 0.000 2.598 217 R HA 0.745 5.081 4.340 -0.006 0.000 0.279 217 R C 0.332 176.527 176.300 -0.174 0.000 0.984 217 R CA 0.044 55.861 56.100 -0.472 0.000 0.999 217 R CB 1.605 31.724 30.300 -0.300 0.000 1.114 217 R HN 0.392 nan 8.270 nan 0.000 0.493 218 A N 1.846 124.656 122.820 -0.017 0.000 2.363 218 A HA 0.247 4.563 4.320 -0.006 0.000 0.270 218 A C -0.512 176.948 177.584 -0.207 0.000 1.121 218 A CA -0.441 51.445 52.037 -0.252 0.000 0.800 218 A CB 0.210 18.805 19.000 -0.675 0.000 1.052 218 A HN 0.788 nan 8.150 nan 0.000 0.493 219 D N 0.948 121.204 120.400 -0.239 0.000 2.650 219 D HA 0.335 4.972 4.640 -0.006 0.000 0.255 219 D C 0.624 176.726 176.300 -0.331 0.000 1.135 219 D CA -0.625 53.283 54.000 -0.153 0.000 1.099 219 D CB 0.421 41.203 40.800 -0.030 0.000 1.273 219 D HN 0.315 nan 8.370 nan 0.000 0.628 220 K N -0.590 119.573 120.400 -0.395 0.000 2.103 220 K HA -0.092 4.224 4.320 -0.006 0.000 0.207 220 K C 1.948 177.871 176.600 -1.129 0.000 1.048 220 K CA 1.421 57.218 56.287 -0.817 0.000 0.930 220 K CB -0.383 31.538 32.500 -0.966 0.000 0.716 220 K HN 0.462 nan 8.250 nan 0.000 0.444 221 A N 1.634 124.093 122.820 -0.602 0.000 1.902 221 A HA -0.123 4.193 4.320 -0.006 0.000 0.217 221 A C 2.396 179.982 177.584 0.003 0.000 1.181 221 A CA 1.812 53.784 52.037 -0.108 0.000 0.623 221 A CB -0.635 18.534 19.000 0.281 0.000 0.818 221 A HN 0.333 nan 8.150 nan 0.000 0.443 222 A N 0.332 123.082 122.820 -0.116 0.000 1.902 222 A HA -0.225 4.092 4.320 -0.006 0.000 0.217 222 A C 2.096 179.743 177.584 0.106 0.000 1.181 222 A CA 1.824 53.852 52.037 -0.016 0.000 0.623 222 A CB -0.700 17.997 19.000 -0.504 0.000 0.818 222 A HN 0.619 nan 8.150 nan 0.000 0.443 223 N N -0.524 118.073 118.700 -0.172 0.000 2.043 223 N HA -0.210 4.526 4.740 -0.006 0.000 0.193 223 N C 1.711 177.392 175.510 0.285 0.000 1.037 223 N CA 2.031 55.122 53.050 0.068 0.000 0.851 223 N CB -0.404 38.003 38.487 -0.133 0.000 1.027 223 N HN 0.628 nan 8.380 nan 0.000 0.422 224 W N 1.087 122.539 121.300 0.254 0.000 2.338 224 W HA -0.103 4.553 4.660 -0.006 0.000 0.304 224 W C 2.339 179.023 176.519 0.275 0.000 1.212 224 W CA 0.024 57.580 57.345 0.351 0.000 1.264 224 W CB -1.385 28.276 29.460 0.335 0.000 1.142 224 W HN 0.162 nan 8.180 nan 0.000 0.512 225 L N 0.280 121.765 121.223 0.437 0.000 2.012 225 L HA -0.186 4.150 4.340 -0.006 0.000 0.210 225 L C 2.390 179.319 176.870 0.098 0.000 1.073 225 L CA 1.621 56.602 54.840 0.235 0.000 0.748 225 L CB -1.502 40.651 42.059 0.156 0.000 0.891 225 L HN -0.077 nan 8.230 nan 0.000 0.431 226 L N -0.477 120.860 121.223 0.190 0.000 2.046 226 L HA -0.180 4.157 4.340 -0.006 0.000 0.208 226 L C 2.667 179.512 176.870 -0.041 0.000 1.077 226 L CA 1.671 56.532 54.840 0.035 0.000 0.747 226 L CB -0.639 41.578 42.059 0.264 0.000 0.896 226 L HN 0.250 nan 8.230 nan 0.000 0.432 227 R N -0.603 119.918 120.500 0.035 0.000 2.081 227 R HA -0.089 4.248 4.340 -0.006 0.000 0.235 227 R C 2.256 178.566 176.300 0.017 0.000 1.131 227 R CA 1.242 57.258 56.100 -0.141 0.000 0.960 227 R CB -0.757 29.367 30.300 -0.294 0.000 0.856 227 R HN 0.500 nan 8.270 nan 0.000 0.436 228 A N 1.596 124.547 122.820 0.218 0.000 1.892 228 A HA -0.240 4.076 4.320 -0.006 0.000 0.218 228 A C 2.189 179.896 177.584 0.204 0.000 1.188 228 A CA 1.651 53.881 52.037 0.322 0.000 0.631 228 A CB -0.579 18.596 19.000 0.292 0.000 0.822 228 A HN 0.268 nan 8.150 nan 0.000 0.447 229 R N -0.526 119.997 120.500 0.037 0.000 2.081 229 R HA -0.085 4.251 4.340 -0.006 0.000 0.235 229 R C 2.052 178.373 176.300 0.035 0.000 1.131 229 R CA 1.609 57.669 56.100 -0.067 0.000 0.960 229 R CB -0.402 29.667 30.300 -0.385 0.000 0.856 229 R HN 0.527 nan 8.270 nan 0.000 0.436 230 L N -0.366 120.868 121.223 0.017 0.000 2.017 230 L HA -0.205 4.132 4.340 -0.006 0.000 0.208 230 L C 2.281 179.318 176.870 0.279 0.000 1.073 230 L CA 1.368 56.334 54.840 0.211 0.000 0.745 230 L CB -0.520 41.506 42.059 -0.054 0.000 0.894 230 L HN 0.214 nan 8.230 nan 0.000 0.432 231 Y N -0.801 119.631 120.300 0.220 0.000 2.224 231 Y HA -0.264 4.282 4.550 -0.006 0.000 0.289 231 Y C 2.274 178.211 175.900 0.061 0.000 1.146 231 Y CA 1.187 59.388 58.100 0.168 0.000 1.182 231 Y CB -0.523 38.013 38.460 0.126 0.000 0.983 231 Y HN 0.074 nan 8.280 nan 0.000 0.524 232 L N 0.263 121.648 121.223 0.271 0.000 2.131 232 L HA -0.173 4.164 4.340 -0.006 0.000 0.210 232 L C 1.371 178.301 176.870 0.100 0.000 1.092 232 L CA 1.852 56.845 54.840 0.254 0.000 0.759 232 L CB -0.417 41.806 42.059 0.273 0.000 0.903 232 L HN 0.167 nan 8.230 nan 0.000 0.435 233 N N -0.774 117.918 118.700 -0.012 0.000 2.230 233 N HA 0.167 4.903 4.740 -0.006 0.000 0.202 233 N C 1.590 176.760 175.510 -0.567 0.000 1.119 233 N CA 0.705 53.558 53.050 -0.328 0.000 0.851 233 N CB 0.449 38.653 38.487 -0.473 0.000 0.990 233 N HN 0.404 nan 8.380 nan 0.000 0.497 234 A N 0.806 123.453 122.820 -0.288 0.000 1.978 234 A HA -0.082 4.234 4.320 -0.006 0.000 0.220 234 A C 2.277 179.624 177.584 -0.396 0.000 1.170 234 A CA 1.954 53.749 52.037 -0.403 0.000 0.636 234 A CB -0.924 17.922 19.000 -0.255 0.000 0.810 234 A HN 0.322 nan 8.150 nan 0.000 0.448 235 G N -0.583 108.016 108.800 -0.336 0.000 2.418 235 G HA2 -0.115 3.842 3.960 -0.006 0.000 0.217 235 G HA3 -0.115 3.842 3.960 -0.006 0.000 0.217 235 G C 1.496 176.282 174.900 -0.189 0.000 1.158 235 G CA 1.305 46.266 45.100 -0.231 0.000 0.771 235 G HN 0.350 nan 8.290 nan 0.000 0.545 236 V N 0.094 119.848 119.914 -0.267 0.000 2.307 236 V HA -0.144 3.972 4.120 -0.006 0.000 0.245 236 V C 2.466 178.525 176.094 -0.059 0.000 1.045 236 V CA 1.385 63.570 62.300 -0.191 0.000 1.024 236 V CB -0.757 30.886 31.823 -0.300 0.000 0.651 236 V HN 0.413 nan 8.190 nan 0.000 0.449 237 Y N 1.207 121.467 120.300 -0.066 0.000 2.337 237 Y HA -0.035 4.511 4.550 -0.006 0.000 0.293 237 Y C 2.629 178.452 175.900 -0.128 0.000 1.123 237 Y CA 1.200 59.257 58.100 -0.071 0.000 1.201 237 Y CB -1.128 37.308 38.460 -0.041 0.000 1.011 237 Y HN 0.509 nan 8.280 nan 0.000 0.545 238 T N -5.446 109.049 114.554 -0.099 0.000 3.004 238 T HA 0.448 4.795 4.350 -0.006 0.000 0.266 238 T C 1.675 176.328 174.700 -0.079 0.000 0.986 238 T CA 0.469 62.500 62.100 -0.114 0.000 0.902 238 T CB 0.187 68.905 68.868 -0.251 0.000 1.118 238 T HN 0.377 nan 8.240 nan 0.000 0.522 239 G N 1.347 110.097 108.800 -0.083 0.000 2.176 239 G HA2 -0.195 3.761 3.960 -0.006 0.000 0.253 239 G HA3 -0.195 3.761 3.960 -0.006 0.000 0.253 239 G C -0.168 174.688 174.900 -0.073 0.000 0.979 239 G CA 0.142 45.209 45.100 -0.056 0.000 0.641 239 G HN 0.690 nan 8.290 nan 0.000 0.530 240 Q N 1.231 120.963 119.800 -0.115 0.000 2.310 240 Q HA 0.473 4.809 4.340 -0.006 0.000 0.270 240 Q C 0.245 176.141 176.000 -0.173 0.000 1.025 240 Q CA 0.096 55.834 55.803 -0.109 0.000 0.772 240 Q CB 1.951 30.643 28.738 -0.076 0.000 1.253 240 Q HN 0.558 nan 8.270 nan 0.000 0.450 241 T N -1.241 113.198 114.554 -0.191 0.000 2.899 241 T HA 0.267 4.613 4.350 -0.006 0.000 0.295 241 T C 0.106 174.625 174.700 -0.302 0.000 1.033 241 T CA -0.383 61.494 62.100 -0.372 0.000 1.084 241 T CB 1.076 69.669 68.868 -0.458 0.000 0.979 241 T HN 0.401 nan 8.240 nan 0.000 0.532 242 D N 0.873 121.036 120.400 -0.395 0.000 3.060 242 D HA 0.177 4.813 4.640 -0.006 0.000 0.326 242 D C -0.084 176.133 176.300 -0.137 0.000 1.253 242 D CA -0.497 53.413 54.000 -0.150 0.000 0.737 242 D CB -0.173 40.669 40.800 0.069 0.000 1.260 242 D HN 0.573 nan 8.370 nan 0.000 0.542 243 Y N 0.593 120.918 120.300 0.042 0.000 2.333 243 Y HA -0.041 4.505 4.550 -0.006 0.000 0.290 243 Y C 2.438 178.350 175.900 0.019 0.000 1.144 243 Y CA 1.212 59.340 58.100 0.045 0.000 1.228 243 Y CB -0.471 38.009 38.460 0.033 0.000 0.985 243 Y HN 0.322 nan 8.280 nan 0.000 0.542 244 A N 0.115 123.002 122.820 0.112 0.000 1.902 244 A HA -0.156 4.161 4.320 -0.006 0.000 0.217 244 A C 2.299 179.869 177.584 -0.023 0.000 1.181 244 A CA 1.469 53.530 52.037 0.039 0.000 0.623 244 A CB -0.331 18.672 19.000 0.006 0.000 0.818 244 A HN 0.130 nan 8.150 nan 0.000 0.443 245 K N -0.119 120.205 120.400 -0.126 0.000 2.148 245 K HA 0.021 4.337 4.320 -0.006 0.000 0.204 245 K C 2.226 178.745 176.600 -0.136 0.000 1.050 245 K CA 1.193 57.278 56.287 -0.336 0.000 0.942 245 K CB -0.694 31.195 32.500 -1.019 0.000 0.724 245 K HN 0.450 nan 8.250 nan 0.000 0.446 246 A N 1.343 124.196 122.820 0.055 0.000 1.902 246 A HA -0.208 4.108 4.320 -0.006 0.000 0.217 246 A C 2.187 179.894 177.584 0.205 0.000 1.181 246 A CA 1.789 53.980 52.037 0.257 0.000 0.623 246 A CB -0.414 18.788 19.000 0.337 0.000 0.818 246 A HN 0.448 nan 8.150 nan 0.000 0.443 247 E N -0.306 119.976 120.200 0.136 0.000 2.031 247 E HA -0.258 4.088 4.350 -0.006 0.000 0.193 247 E C 2.047 178.658 176.600 0.018 0.000 0.994 247 E CA 1.369 57.816 56.400 0.079 0.000 0.800 247 E CB -0.222 29.510 29.700 0.053 0.000 0.752 247 E HN 0.725 nan 8.360 nan 0.000 0.447 248 E N -0.583 119.601 120.200 -0.025 0.000 2.048 248 E HA -0.249 4.098 4.350 -0.006 0.000 0.202 248 E C 1.971 178.419 176.600 -0.253 0.000 1.021 248 E CA 1.784 58.088 56.400 -0.160 0.000 0.825 248 E CB -0.230 29.340 29.700 -0.216 0.000 0.756 248 E HN 0.402 nan 8.360 nan 0.000 0.454 249 Y N -0.218 120.048 120.300 -0.056 0.000 2.293 249 Y HA -0.089 4.458 4.550 -0.006 0.000 0.291 249 Y C 2.254 178.171 175.900 0.029 0.000 1.137 249 Y CA 0.896 58.989 58.100 -0.011 0.000 1.202 249 Y CB -0.232 38.329 38.460 0.169 0.000 0.990 249 Y HN 0.178 nan 8.280 nan 0.000 0.537 250 A N -0.905 122.011 122.820 0.160 0.000 1.930 250 A HA -0.169 4.148 4.320 -0.006 0.000 0.217 250 A C 2.388 179.963 177.584 -0.015 0.000 1.175 250 A CA 1.948 54.043 52.037 0.098 0.000 0.627 250 A CB -0.881 18.176 19.000 0.095 0.000 0.815 250 A HN 0.351 nan 8.150 nan 0.000 0.443 251 S N -0.346 115.311 115.700 -0.070 0.000 2.383 251 S HA -0.116 4.350 4.470 -0.006 0.000 0.227 251 S C 1.914 176.418 174.600 -0.159 0.000 1.026 251 S CA 1.528 59.654 58.200 -0.124 0.000 0.981 251 S CB -0.192 62.931 63.200 -0.128 0.000 0.818 251 S HN 0.634 nan 8.310 nan 0.000 0.472 252 K N 0.698 120.938 120.400 -0.266 0.000 2.097 252 K HA -0.041 4.275 4.320 -0.006 0.000 0.206 252 K C 1.950 178.482 176.600 -0.113 0.000 1.049 252 K CA 1.110 57.130 56.287 -0.445 0.000 0.933 252 K CB -0.281 31.584 32.500 -1.059 0.000 0.717 252 K HN 0.165 nan 8.250 nan 0.000 0.442 253 V N 1.609 121.590 119.914 0.110 0.000 2.307 253 V HA -0.209 3.908 4.120 -0.006 0.000 0.245 253 V C 2.102 178.306 176.094 0.183 0.000 1.045 253 V CA 1.543 64.029 62.300 0.309 0.000 1.024 253 V CB -0.360 31.621 31.823 0.264 0.000 0.651 253 V HN 0.271 nan 8.190 nan 0.000 0.449 254 I N 0.984 121.565 120.570 0.019 0.000 2.361 254 I HA -0.138 4.029 4.170 -0.006 0.000 0.251 254 I C 2.280 178.416 176.117 0.031 0.000 1.133 254 I CA 1.612 62.877 61.300 -0.059 0.000 1.413 254 I CB -0.628 37.200 38.000 -0.287 0.000 1.073 254 I HN 0.422 nan 8.210 nan 0.000 0.424 255 G N 0.277 109.091 108.800 0.024 0.000 2.985 255 G HA2 -0.014 3.942 3.960 -0.006 0.000 0.209 255 G HA3 -0.014 3.942 3.960 -0.006 0.000 0.209 255 G C 0.779 175.737 174.900 0.098 0.000 1.165 255 G CA 0.349 45.470 45.100 0.035 0.000 0.776 255 G HN 0.454 nan 8.290 nan 0.000 0.541 256 S N -0.582 115.230 115.700 0.186 0.000 2.661 256 S HA 0.578 5.045 4.470 -0.006 0.000 0.265 256 S C 1.749 176.447 174.600 0.163 0.000 1.225 256 S CA 0.228 58.575 58.200 0.245 0.000 0.986 256 S CB 1.444 64.905 63.200 0.435 0.000 1.008 256 S HN 0.369 nan 8.310 nan 0.000 0.565 257 A N -0.681 122.183 122.820 0.073 0.000 2.172 257 A HA 0.146 4.462 4.320 -0.006 0.000 0.216 257 A C 0.333 177.891 177.584 -0.044 0.000 1.154 257 A CA 0.508 52.531 52.037 -0.024 0.000 0.701 257 A CB -1.063 17.870 19.000 -0.111 0.000 0.789 257 A HN 0.713 nan 8.150 nan 0.000 0.465 258 Y N 0.675 121.045 120.300 0.115 0.000 2.597 258 Y HA 0.293 4.839 4.550 -0.006 0.000 0.336 258 Y C 0.717 176.692 175.900 0.125 0.000 1.216 258 Y CA 0.601 58.774 58.100 0.121 0.000 1.463 258 Y CB 0.572 39.121 38.460 0.149 0.000 1.303 258 Y HN 0.058 nan 8.280 nan 0.000 0.576 259 K N 2.595 123.167 120.400 0.287 0.000 2.512 259 K HA 0.449 4.766 4.320 -0.006 0.000 0.263 259 K C -1.202 175.511 176.600 0.188 0.000 0.966 259 K CA -0.928 55.484 56.287 0.208 0.000 0.851 259 K CB 2.105 34.680 32.500 0.125 0.000 1.395 259 K HN 0.546 nan 8.250 nan 0.000 0.440 260 L N 1.097 122.411 121.223 0.151 0.000 2.380 260 L HA 0.210 4.547 4.340 -0.006 0.000 0.273 260 L C 0.702 177.602 176.870 0.051 0.000 1.138 260 L CA -0.689 54.209 54.840 0.096 0.000 0.832 260 L CB 0.914 42.996 42.059 0.039 0.000 1.124 260 L HN 0.563 nan 8.230 nan 0.000 0.454 261 C N 2.797 122.113 119.300 0.026 0.000 2.648 261 C HA 0.056 4.512 4.460 -0.006 0.000 0.419 261 C C 2.017 177.011 174.990 0.005 0.000 1.352 261 C CA 0.030 59.046 59.018 -0.003 0.000 1.816 261 C CB 0.243 27.948 27.740 -0.058 0.000 2.598 261 C HN 0.999 nan 8.230 nan 0.000 0.598 262 T N 1.385 115.941 114.554 0.004 0.000 3.035 262 T HA -0.061 4.285 4.350 -0.006 0.000 0.268 262 T C 0.604 175.317 174.700 0.022 0.000 1.109 262 T CA 0.862 62.967 62.100 0.009 0.000 1.119 262 T CB -0.273 68.597 68.868 0.004 0.000 0.900 262 T HN 0.757 nan 8.240 nan 0.000 0.503 263 N N 0.182 118.893 118.700 0.019 0.000 2.569 263 N HA 0.165 4.901 4.740 -0.006 0.000 0.254 263 N C -0.003 175.542 175.510 0.058 0.000 1.004 263 N CA -0.716 52.359 53.050 0.041 0.000 0.904 263 N CB 1.066 39.563 38.487 0.017 0.000 1.165 263 N HN 0.216 nan 8.380 nan 0.000 0.513 264 Y N 3.666 123.957 120.300 -0.016 0.000 2.069 264 Y HA -0.331 4.215 4.550 -0.007 0.000 0.278 264 Y C 2.356 178.276 175.900 0.033 0.000 1.175 264 Y CA 2.859 60.962 58.100 0.004 0.000 1.134 264 Y CB -0.161 38.329 38.460 0.050 0.000 0.965 264 Y HN 0.639 nan 8.280 nan 0.000 0.498 265 S N -0.457 115.376 115.700 0.220 0.000 2.419 265 S HA -0.257 4.209 4.470 -0.006 0.000 0.235 265 S C 1.701 176.294 174.600 -0.012 0.000 1.019 265 S CA 1.552 59.842 58.200 0.151 0.000 0.982 265 S CB -0.653 62.642 63.200 0.159 0.000 0.789 265 S HN 0.710 nan 8.310 nan 0.000 0.490 266 E N 1.024 121.179 120.200 -0.075 0.000 2.204 266 E HA 0.012 4.359 4.350 -0.006 0.000 0.195 266 E C 1.825 178.273 176.600 -0.253 0.000 0.990 266 E CA 0.985 57.317 56.400 -0.113 0.000 0.821 266 E CB -0.376 29.276 29.700 -0.079 0.000 0.750 266 E HN 0.576 nan 8.360 nan 0.000 0.477 267 L N -0.359 120.553 121.223 -0.520 0.000 2.275 267 L HA -0.118 4.218 4.340 -0.006 0.000 0.215 267 L C 0.837 177.090 176.870 -1.028 0.000 1.119 267 L CA 0.740 55.068 54.840 -0.852 0.000 0.790 267 L CB -0.002 41.248 42.059 -1.348 0.000 0.919 267 L HN 0.118 nan 8.230 nan 0.000 0.443 268 F N -1.141 118.621 119.950 -0.315 0.000 2.850 268 F HA 0.364 4.887 4.527 -0.007 0.000 0.306 268 F C 0.418 176.168 175.800 -0.084 0.000 1.162 268 F CA -0.248 57.545 58.000 -0.345 0.000 1.327 268 F CB -0.316 38.208 39.000 -0.793 0.000 0.953 268 F HN -0.108 nan 8.300 nan 0.000 0.507 269 M N -0.664 118.960 119.600 0.039 0.000 2.762 269 M HA 0.528 5.005 4.480 -0.006 0.000 0.306 269 M C 1.467 177.822 176.300 0.092 0.000 1.223 269 M CA -0.654 54.701 55.300 0.092 0.000 0.896 269 M CB 1.671 34.310 32.600 0.065 0.000 1.684 269 M HN 0.082 nan 8.290 nan 0.000 0.491 270 A N 0.461 123.338 122.820 0.096 0.000 2.076 270 A HA -0.150 4.166 4.320 -0.006 0.000 0.220 270 A C 0.919 178.537 177.584 0.057 0.000 1.160 270 A CA 2.014 54.096 52.037 0.074 0.000 0.653 270 A CB -0.761 18.272 19.000 0.053 0.000 0.801 270 A HN 0.873 nan 8.150 nan 0.000 0.455 271 D N -0.797 119.627 120.400 0.041 0.000 2.559 271 D HA -0.010 4.626 4.640 -0.006 0.000 0.234 271 D C 0.298 176.589 176.300 -0.014 0.000 1.226 271 D CA 0.060 54.068 54.000 0.013 0.000 0.830 271 D CB -1.063 39.739 40.800 0.004 0.000 1.028 271 D HN 0.427 nan 8.370 nan 0.000 0.492 272 N N 0.963 119.667 118.700 0.007 0.000 2.571 272 N HA -0.156 4.581 4.740 -0.006 0.000 0.189 272 N C 0.267 175.770 175.510 -0.011 0.000 1.154 272 N CA 0.579 53.621 53.050 -0.014 0.000 0.907 272 N CB -0.251 38.233 38.487 -0.007 0.000 0.977 272 N HN 0.251 nan 8.380 nan 0.000 0.449 273 D N -1.256 119.129 120.400 -0.025 0.000 2.431 273 D HA 0.082 4.718 4.640 -0.006 0.000 0.213 273 D C 0.525 176.645 176.300 -0.299 0.000 1.130 273 D CA -0.083 53.834 54.000 -0.138 0.000 0.834 273 D CB -0.065 40.841 40.800 0.177 0.000 0.985 273 D HN 0.420 nan 8.370 nan 0.000 0.504 274 E N -0.439 119.638 120.200 -0.205 0.000 2.576 274 E HA 0.062 4.408 4.350 -0.006 0.000 0.214 274 E C -0.012 176.496 176.600 -0.152 0.000 0.859 274 E CA -0.284 56.014 56.400 -0.171 0.000 1.399 274 E CB 0.624 30.271 29.700 -0.089 0.000 1.374 274 E HN 0.148 nan 8.360 nan 0.000 0.718 275 N N 2.084 120.703 118.700 -0.135 0.000 2.415 275 N HA -0.029 4.707 4.740 -0.006 0.000 0.246 275 N C 0.912 176.349 175.510 -0.123 0.000 1.078 275 N CA 0.021 53.009 53.050 -0.103 0.000 0.942 275 N CB 0.814 39.256 38.487 -0.075 0.000 1.140 275 N HN -0.031 nan 8.380 nan 0.000 0.501 276 E N 3.680 123.815 120.200 -0.109 0.000 2.171 276 E HA -0.295 4.051 4.350 -0.006 0.000 0.197 276 E C 1.333 177.896 176.600 -0.062 0.000 0.997 276 E CA 1.596 57.937 56.400 -0.098 0.000 0.810 276 E CB -0.095 29.560 29.700 -0.075 0.000 0.738 276 E HN 0.697 nan 8.360 nan 0.000 0.467 277 N N -0.295 118.373 118.700 -0.053 0.000 2.149 277 N HA -0.130 4.606 4.740 -0.006 0.000 0.188 277 N C 1.429 176.914 175.510 -0.041 0.000 1.019 277 N CA 1.797 54.826 53.050 -0.036 0.000 0.857 277 N CB -0.407 38.059 38.487 -0.035 0.000 0.997 277 N HN 0.287 nan 8.380 nan 0.000 0.426 278 A N 0.202 122.982 122.820 -0.067 0.000 1.878 278 A HA 0.081 4.398 4.320 -0.006 0.000 0.213 278 A C 2.277 179.847 177.584 -0.024 0.000 1.192 278 A CA 0.867 52.855 52.037 -0.082 0.000 0.619 278 A CB -0.406 18.523 19.000 -0.118 0.000 0.837 278 A HN 0.310 nan 8.150 nan 0.000 0.446 279 M N 0.453 120.020 119.600 -0.055 0.000 2.144 279 M HA -0.272 4.205 4.480 -0.006 0.000 0.260 279 M C 2.386 178.772 176.300 0.142 0.000 1.067 279 M CA 1.995 57.282 55.300 -0.021 0.000 1.095 279 M CB -0.652 31.772 32.600 -0.293 0.000 1.365 279 M HN 0.740 nan 8.290 nan 0.000 0.406 280 Q N 0.348 120.201 119.800 0.088 0.000 2.364 280 Q HA -0.200 4.136 4.340 -0.006 0.000 0.209 280 Q C 1.542 177.733 176.000 0.319 0.000 0.977 280 Q CA 1.653 57.545 55.803 0.149 0.000 0.885 280 Q CB -0.272 28.510 28.738 0.073 0.000 0.941 280 Q HN 0.655 nan 8.270 nan 0.000 0.464 281 E N 0.804 121.151 120.200 0.246 0.000 2.290 281 E HA 0.123 4.469 4.350 -0.006 0.000 0.197 281 E C 0.146 176.851 176.600 0.174 0.000 0.948 281 E CA -0.236 56.298 56.400 0.223 0.000 0.895 281 E CB 0.394 30.150 29.700 0.093 0.000 0.865 281 E HN 0.384 nan 8.360 nan 0.000 0.486 282 I N 2.936 123.633 120.570 0.212 0.000 2.577 282 I HA -0.038 4.129 4.170 -0.006 0.000 0.299 282 I C 1.036 177.245 176.117 0.154 0.000 1.157 282 I CA 0.059 61.478 61.300 0.198 0.000 1.418 282 I CB 0.289 38.466 38.000 0.294 0.000 1.467 282 I HN 0.234 nan 8.210 nan 0.000 0.624 283 I N 5.186 125.698 120.570 -0.097 0.000 2.315 283 I HA -0.134 4.032 4.170 -0.006 0.000 0.248 283 I C 0.631 176.699 176.117 -0.081 0.000 1.117 283 I CA 1.214 62.322 61.300 -0.319 0.000 1.404 283 I CB 0.060 37.824 38.000 -0.393 0.000 1.071 283 I HN 0.430 nan 8.210 nan 0.000 0.419 284 L N 2.826 124.041 121.223 -0.014 0.000 2.518 284 L HA 0.521 4.857 4.340 -0.006 0.000 0.262 284 L C -2.966 173.868 176.870 -0.061 0.000 0.982 284 L CA -1.783 52.974 54.840 -0.138 0.000 0.873 284 L CB 1.645 43.462 42.059 -0.403 0.000 1.198 284 L HN -0.249 nan 8.230 nan 0.000 0.427 285 P HA 0.410 nan 4.420 nan 0.000 0.301 285 P C -0.702 176.539 177.300 -0.098 0.000 1.337 285 P CA -0.439 62.574 63.100 -0.144 0.000 0.889 285 P CB 2.001 33.459 31.700 -0.403 0.000 1.050 286 I N 4.259 124.849 120.570 0.034 0.000 2.291 286 I HA 0.202 4.368 4.170 -0.006 0.000 0.292 286 I C 1.044 177.173 176.117 0.020 0.000 1.064 286 I CA -0.722 60.604 61.300 0.044 0.000 1.269 286 I CB 0.396 38.456 38.000 0.100 0.000 1.418 286 I HN 0.085 nan 8.210 nan 0.000 0.485 287 R N 6.156 126.649 120.500 -0.012 0.000 2.570 287 R HA 0.221 4.558 4.340 -0.006 0.000 0.277 287 R C -0.335 175.978 176.300 0.021 0.000 1.039 287 R CA 0.017 56.126 56.100 0.014 0.000 1.065 287 R CB 0.320 30.614 30.300 -0.009 0.000 0.964 287 R HN 0.538 nan 8.270 nan 0.000 0.428 288 Q N 1.402 121.225 119.800 0.038 0.000 2.345 288 Q HA 0.367 4.704 4.340 -0.006 0.000 0.275 288 Q C -1.344 174.678 176.000 0.036 0.000 1.063 288 Q CA -0.689 55.128 55.803 0.023 0.000 0.819 288 Q CB 3.282 32.026 28.738 0.010 0.000 1.356 288 Q HN 0.489 nan 8.270 nan 0.000 0.418 289 D N -0.882 119.534 120.400 0.027 0.000 2.857 289 D HA 0.443 5.079 4.640 -0.006 0.000 0.227 289 D C 0.817 177.144 176.300 0.046 0.000 1.192 289 D CA -0.232 53.793 54.000 0.041 0.000 0.857 289 D CB 1.642 42.465 40.800 0.038 0.000 1.645 289 D HN 0.538 nan 8.370 nan 0.000 0.482 290 G N 1.031 109.880 108.800 0.082 0.000 2.446 290 G HA2 -0.213 3.744 3.960 -0.006 0.000 0.217 290 G HA3 -0.213 3.744 3.960 -0.006 0.000 0.217 290 G C 1.437 176.409 174.900 0.120 0.000 1.168 290 G CA 1.574 46.753 45.100 0.132 0.000 0.771 290 G HN 0.549 nan 8.290 nan 0.000 0.551 291 V N -1.373 118.618 119.914 0.128 0.000 2.488 291 V HA 0.145 4.261 4.120 -0.006 0.000 0.246 291 V C 2.392 178.515 176.094 0.048 0.000 1.046 291 V CA 2.032 64.409 62.300 0.128 0.000 1.053 291 V CB -0.436 31.464 31.823 0.128 0.000 0.679 291 V HN 0.315 nan 8.190 nan 0.000 0.458 292 K N 0.857 121.271 120.400 0.023 0.000 2.044 292 K HA 0.043 4.359 4.320 -0.006 0.000 0.204 292 K C 2.289 178.864 176.600 -0.042 0.000 1.045 292 K CA 1.662 57.945 56.287 -0.007 0.000 0.951 292 K CB -0.541 31.959 32.500 0.001 0.000 0.738 292 K HN 0.465 nan 8.250 nan 0.000 0.443 293 T N 0.721 115.249 114.554 -0.042 0.000 2.857 293 T HA -0.007 4.339 4.350 -0.006 0.000 0.266 293 T C 0.544 175.159 174.700 -0.142 0.000 1.048 293 T CA 0.402 62.465 62.100 -0.062 0.000 1.139 293 T CB -0.123 68.722 68.868 -0.038 0.000 0.874 293 T HN 0.231 nan 8.240 nan 0.000 0.455 294 R N 0.315 120.670 120.500 -0.242 0.000 3.794 294 R HA -0.257 4.079 4.340 -0.006 0.000 0.485 294 R C 1.084 176.793 176.300 -0.985 0.000 0.241 294 R CA 1.312 56.953 56.100 -0.765 0.000 1.522 294 R CB -1.356 28.543 30.300 -0.668 0.000 0.988 294 R HN 0.356 nan 8.270 nan 0.000 0.570 295 N N -0.089 117.802 118.700 -1.350 0.000 2.512 295 N HA -0.080 4.657 4.740 -0.006 0.000 0.183 295 N C 0.043 175.333 175.510 -0.367 0.000 1.073 295 N CA 0.452 53.120 53.050 -0.637 0.000 0.911 295 N CB 0.099 38.335 38.487 -0.418 0.000 0.964 295 N HN 0.251 nan 8.380 nan 0.000 0.447 296 Y N 0.153 120.304 120.300 -0.248 0.000 2.933 296 Y HA 0.401 4.948 4.550 -0.006 0.000 0.380 296 Y C 0.847 176.681 175.900 -0.110 0.000 1.056 296 Y CA -0.579 57.434 58.100 -0.145 0.000 1.704 296 Y CB 0.447 38.814 38.460 -0.155 0.000 1.558 296 Y HN -0.075 nan 8.280 nan 0.000 0.501 297 G N -1.333 107.460 108.800 -0.011 0.000 2.818 297 G HA2 0.463 4.420 3.960 -0.006 0.000 0.286 297 G HA3 0.463 4.420 3.960 -0.006 0.000 0.286 297 G C 0.726 175.604 174.900 -0.037 0.000 1.364 297 G CA -0.340 44.748 45.100 -0.019 0.000 0.938 297 G HN 0.282 nan 8.290 nan 0.000 0.490 298 G N -0.284 108.460 108.800 -0.092 0.000 2.396 298 G HA2 -0.001 3.955 3.960 -0.006 0.000 0.214 298 G HA3 -0.001 3.955 3.960 -0.006 0.000 0.214 298 G C 1.837 176.560 174.900 -0.296 0.000 1.166 298 G CA 1.598 46.577 45.100 -0.200 0.000 0.793 298 G HN 0.594 nan 8.290 nan 0.000 0.533 299 S N 0.819 116.350 115.700 -0.281 0.000 2.383 299 S HA -0.138 4.328 4.470 -0.006 0.000 0.229 299 S C 2.474 176.944 174.600 -0.218 0.000 1.030 299 S CA 1.694 59.736 58.200 -0.263 0.000 1.002 299 S CB -0.556 62.577 63.200 -0.112 0.000 0.829 299 S HN 0.409 nan 8.310 nan 0.000 0.467 300 T N 1.081 115.548 114.554 -0.144 0.000 2.699 300 T HA -0.166 4.181 4.350 -0.006 0.000 0.268 300 T C 1.538 176.005 174.700 -0.389 0.000 1.036 300 T CA 1.607 63.605 62.100 -0.169 0.000 1.147 300 T CB -0.482 68.376 68.868 -0.016 0.000 0.862 300 T HN 0.488 nan 8.240 nan 0.000 0.446 301 Y N 1.609 121.680 120.300 -0.383 0.000 2.145 301 Y HA -0.025 4.522 4.550 -0.005 0.000 0.286 301 Y C 2.008 177.643 175.900 -0.441 0.000 1.145 301 Y CA 0.999 58.876 58.100 -0.372 0.000 1.148 301 Y CB -0.533 37.846 38.460 -0.135 0.000 0.981 301 Y HN 0.145 nan 8.280 nan 0.000 0.507 302 L N -1.522 119.414 121.223 -0.478 0.000 2.201 302 L HA -0.156 4.181 4.340 -0.006 0.000 0.212 302 L C 2.054 178.705 176.870 -0.365 0.000 1.105 302 L CA 0.740 55.207 54.840 -0.622 0.000 0.775 302 L CB -0.456 40.936 42.059 -1.111 0.000 0.913 302 L HN 0.114 nan 8.230 nan 0.000 0.440 303 V N -1.885 117.841 119.914 -0.314 0.000 2.521 303 V HA -0.146 3.971 4.120 -0.006 0.000 0.239 303 V C 2.355 178.252 176.094 -0.327 0.000 1.053 303 V CA 1.085 63.268 62.300 -0.195 0.000 1.073 303 V CB 0.181 31.927 31.823 -0.130 0.000 0.746 303 V HN 0.445 nan 8.190 nan 0.000 0.476 304 C N 1.296 120.250 119.300 -0.577 0.000 2.440 304 C HA 0.011 4.468 4.460 -0.006 0.000 0.278 304 C C 2.847 177.323 174.990 -0.856 0.000 1.295 304 C CA 0.748 59.256 59.018 -0.849 0.000 1.738 304 C CB -1.575 25.276 27.740 -1.482 0.000 1.987 304 C HN 0.680 nan 8.230 nan 0.000 0.492 305 G N 0.542 108.843 108.800 -0.832 0.000 2.471 305 G HA2 -0.136 3.820 3.960 -0.006 0.000 0.219 305 G HA3 -0.136 3.820 3.960 -0.006 0.000 0.219 305 G C 1.540 176.318 174.900 -0.204 0.000 1.125 305 G CA 1.681 46.533 45.100 -0.413 0.000 0.775 305 G HN 0.628 nan 8.290 nan 0.000 0.548 306 T N -2.633 111.831 114.554 -0.151 0.000 3.054 306 T HA 0.410 4.757 4.350 -0.006 0.000 0.255 306 T C 0.820 175.604 174.700 0.139 0.000 1.035 306 T CA -0.511 61.653 62.100 0.106 0.000 0.941 306 T CB 0.622 69.586 68.868 0.160 0.000 1.026 306 T HN -0.051 nan 8.240 nan 0.000 0.533 307 R N 0.677 121.116 120.500 -0.101 0.000 2.828 307 R HA 0.850 5.186 4.340 -0.006 0.000 0.264 307 R C -1.163 174.953 176.300 -0.307 0.000 1.022 307 R CA -1.025 55.012 56.100 -0.104 0.000 1.021 307 R CB 1.688 31.938 30.300 -0.083 0.000 1.163 307 R HN 0.156 nan 8.270 nan 0.000 0.494 308 V N -0.096 119.699 119.914 -0.199 0.000 2.971 308 V HA 0.655 4.772 4.120 -0.006 0.000 0.309 308 V C -0.756 175.312 176.094 -0.043 0.000 1.130 308 V CA -0.867 61.316 62.300 -0.196 0.000 0.964 308 V CB 2.140 33.800 31.823 -0.272 0.000 1.029 308 V HN 0.958 nan 8.190 nan 0.000 0.427 309 A N 3.497 126.304 122.820 -0.023 0.000 2.565 309 A HA 0.518 4.834 4.320 -0.006 0.000 0.237 309 A C 1.517 179.114 177.584 0.023 0.000 1.053 309 A CA 1.082 53.120 52.037 0.002 0.000 0.755 309 A CB -0.412 18.593 19.000 0.009 0.000 0.980 309 A HN 2.679 nan 8.150 nan 0.000 0.506 310 G N 1.082 109.896 108.800 0.022 0.000 2.284 310 G HA2 -0.198 3.758 3.960 -0.006 0.000 0.216 310 G HA3 -0.198 3.758 3.960 -0.006 0.000 0.216 310 G C 0.344 175.270 174.900 0.044 0.000 1.009 310 G CA 0.177 45.297 45.100 0.034 0.000 0.625 310 G HN 0.755 nan 8.290 nan 0.000 0.501 311 M N 3.361 122.981 119.600 0.033 0.000 2.238 311 M HA 0.347 4.824 4.480 -0.006 0.000 0.347 311 M C -1.807 174.446 176.300 -0.078 0.000 1.173 311 M CA -1.335 53.941 55.300 -0.039 0.000 1.147 311 M CB 0.649 33.215 32.600 -0.057 0.000 1.547 311 M HN 0.092 nan 8.290 nan 0.000 0.455 312 P HA 0.118 nan 4.420 nan 0.000 0.275 312 P C -1.012 176.253 177.300 -0.058 0.000 1.227 312 P CA -0.060 62.990 63.100 -0.083 0.000 0.781 312 P CB 0.539 32.188 31.700 -0.085 0.000 0.906 313 R N 1.788 122.306 120.500 0.030 0.000 3.146 313 R HA -0.181 4.155 4.340 -0.006 0.000 0.250 313 R C 1.311 177.778 176.300 0.279 0.000 0.912 313 R CA 0.208 56.419 56.100 0.185 0.000 0.633 313 R CB -1.965 28.323 30.300 -0.021 0.000 1.180 313 R HN 0.558 nan 8.270 nan 0.000 0.464 314 M N -0.644 119.038 119.600 0.137 0.000 2.229 314 M HA -0.054 4.423 4.480 -0.006 0.000 0.264 314 M C 1.898 178.177 176.300 -0.034 0.000 1.063 314 M CA 1.898 57.221 55.300 0.038 0.000 1.114 314 M CB 0.132 32.723 32.600 -0.015 0.000 1.387 314 M HN 0.759 nan 8.290 nan 0.000 0.420 315 G N 0.754 109.466 108.800 -0.147 0.000 2.162 315 G HA2 -0.241 3.715 3.960 -0.006 0.000 0.260 315 G HA3 -0.241 3.715 3.960 -0.006 0.000 0.260 315 G C 0.316 175.038 174.900 -0.296 0.000 0.976 315 G CA 0.590 45.365 45.100 -0.543 0.000 0.655 315 G HN 0.530 nan 8.290 nan 0.000 0.533 316 T N -2.048 112.404 114.554 -0.171 0.000 2.886 316 T HA 0.564 4.911 4.350 -0.006 0.000 0.330 316 T C 1.324 175.969 174.700 -0.092 0.000 1.488 316 T CA 1.055 63.074 62.100 -0.135 0.000 1.054 316 T CB 0.897 69.674 68.868 -0.152 0.000 1.348 316 T HN 0.882 nan 8.240 nan 0.000 0.489 317 T N 0.477 114.983 114.554 -0.081 0.000 3.067 317 T HA 0.197 4.544 4.350 -0.006 0.000 0.261 317 T C 0.665 175.350 174.700 -0.026 0.000 1.110 317 T CA 0.326 62.395 62.100 -0.052 0.000 1.113 317 T CB -0.148 68.686 68.868 -0.055 0.000 0.917 317 T HN 0.413 nan 8.240 nan 0.000 0.499 318 N N 1.551 120.239 118.700 -0.020 0.000 2.626 318 N HA 0.425 5.161 4.740 -0.006 0.000 0.242 318 N C -0.602 174.926 175.510 0.029 0.000 1.005 318 N CA -0.522 52.563 53.050 0.058 0.000 0.905 318 N CB 1.082 39.667 38.487 0.164 0.000 1.128 318 N HN 0.379 nan 8.380 nan 0.000 0.512 319 G N 2.157 110.966 108.800 0.015 0.000 2.350 319 G HA2 0.184 4.140 3.960 -0.006 0.000 0.306 319 G HA3 0.184 4.140 3.960 -0.006 0.000 0.306 319 G C 0.465 175.417 174.900 0.086 0.000 1.094 319 G CA -0.464 44.600 45.100 -0.059 0.000 0.953 319 G HN 0.588 nan 8.290 nan 0.000 0.420 320 W N 1.987 123.203 121.300 -0.140 0.000 2.467 320 W HA 0.021 4.678 4.660 -0.004 0.000 0.275 320 W C 1.733 178.173 176.519 -0.133 0.000 1.239 320 W CA 0.328 57.597 57.345 -0.127 0.000 1.266 320 W CB -0.954 28.449 29.460 -0.095 0.000 1.112 320 W HN 0.954 nan 8.180 nan 0.000 0.576 321 S N -1.411 114.197 115.700 -0.155 0.000 3.572 321 S HA -0.258 4.209 4.470 -0.006 0.000 0.394 321 S C 0.465 175.013 174.600 -0.087 0.000 0.923 321 S CA 0.770 58.563 58.200 -0.679 0.000 1.291 321 S CB -2.100 60.685 63.200 -0.690 0.000 0.914 321 S HN 0.250 nan 8.310 nan 0.000 0.545 322 C N 0.607 119.869 119.300 -0.063 0.000 2.478 322 C HA 0.475 4.932 4.460 -0.006 0.000 0.397 322 C C 1.121 175.947 174.990 -0.274 0.000 1.360 322 C CA -0.063 58.724 59.018 -0.384 0.000 2.191 322 C CB -0.454 26.640 27.740 -1.077 0.000 2.654 322 C HN 0.866 nan 8.230 nan 0.000 0.548 323 I N 2.143 122.737 120.570 0.040 0.000 2.359 323 I HA 0.528 4.695 4.170 -0.006 0.000 0.294 323 I C -0.600 175.754 176.117 0.396 0.000 0.987 323 I CA -0.225 61.180 61.300 0.174 0.000 1.225 323 I CB 0.855 38.946 38.000 0.151 0.000 1.366 323 I HN 0.275 nan 8.210 nan 0.000 0.466 324 F N 4.107 124.139 119.950 0.137 0.000 2.645 324 F HA 0.875 5.398 4.527 -0.006 0.000 0.310 324 F C -0.495 175.346 175.800 0.070 0.000 1.102 324 F CA -1.315 56.684 58.000 -0.002 0.000 0.952 324 F CB 0.862 39.638 39.000 -0.374 0.000 1.326 324 F HN 0.436 nan 8.300 nan 0.000 0.456 325 A N 2.730 125.738 122.820 0.313 0.000 2.425 325 A HA 0.562 4.878 4.320 -0.006 0.000 0.249 325 A C 0.205 177.942 177.584 0.256 0.000 1.084 325 A CA -0.622 51.552 52.037 0.227 0.000 0.781 325 A CB 0.227 19.352 19.000 0.209 0.000 1.019 325 A HN 0.840 nan 8.150 nan 0.000 0.490 326 R N 1.219 121.817 120.500 0.163 0.000 2.577 326 R HA 0.392 4.729 4.340 -0.006 0.000 0.269 326 R C 1.396 177.818 176.300 0.202 0.000 1.084 326 R CA 0.140 56.368 56.100 0.213 0.000 1.163 326 R CB 0.752 31.167 30.300 0.192 0.000 1.100 326 R HN 0.820 nan 8.270 nan 0.000 0.547 327 A N 1.481 124.427 122.820 0.211 0.000 1.978 327 A HA -0.188 4.128 4.320 -0.006 0.000 0.220 327 A C 2.081 179.754 177.584 0.148 0.000 1.170 327 A CA 2.004 54.134 52.037 0.156 0.000 0.636 327 A CB -0.609 18.468 19.000 0.129 0.000 0.810 327 A HN 0.826 nan 8.150 nan 0.000 0.448 328 A N -1.133 121.789 122.820 0.169 0.000 1.969 328 A HA -0.061 4.256 4.320 -0.006 0.000 0.218 328 A C 2.097 179.756 177.584 0.125 0.000 1.169 328 A CA 2.075 54.220 52.037 0.179 0.000 0.635 328 A CB -0.423 18.724 19.000 0.246 0.000 0.810 328 A HN 0.571 nan 8.150 nan 0.000 0.445 329 M N -0.197 119.461 119.600 0.098 0.000 2.156 329 M HA -0.035 4.442 4.480 -0.006 0.000 0.264 329 M C 1.805 178.165 176.300 0.101 0.000 1.067 329 M CA 1.735 57.072 55.300 0.062 0.000 1.131 329 M CB -0.580 32.067 32.600 0.078 0.000 1.368 329 M HN 0.079 nan 8.290 nan 0.000 0.416 330 V N 0.231 120.242 119.914 0.160 0.000 2.490 330 V HA -0.258 3.858 4.120 -0.006 0.000 0.250 330 V C 2.365 178.641 176.094 0.303 0.000 1.061 330 V CA 2.012 64.461 62.300 0.249 0.000 1.064 330 V CB -1.046 30.870 31.823 0.156 0.000 0.670 330 V HN 0.639 nan 8.190 nan 0.000 0.461 331 Q N -0.311 119.599 119.800 0.184 0.000 2.364 331 Q HA -0.165 4.172 4.340 -0.006 0.000 0.207 331 Q C 2.097 178.133 176.000 0.060 0.000 0.970 331 Q CA 0.811 56.707 55.803 0.155 0.000 0.888 331 Q CB 0.095 28.904 28.738 0.118 0.000 0.951 331 Q HN 0.466 nan 8.270 nan 0.000 0.469 332 K N -0.439 119.934 120.400 -0.046 0.000 2.211 332 K HA -0.112 4.205 4.320 -0.006 0.000 0.203 332 K C 1.328 177.656 176.600 -0.452 0.000 1.050 332 K CA 1.082 57.192 56.287 -0.296 0.000 0.945 332 K CB -0.015 32.200 32.500 -0.476 0.000 0.732 332 K HN 0.300 nan 8.250 nan 0.000 0.451 333 F N -1.083 118.825 119.950 -0.070 0.000 2.582 333 F HA 0.148 4.673 4.527 -0.003 0.000 0.290 333 F C 0.373 175.864 175.800 -0.515 0.000 1.115 333 F CA -0.113 57.717 58.000 -0.283 0.000 1.445 333 F CB 0.358 39.191 39.000 -0.278 0.000 1.126 333 F HN -0.215 nan 8.300 nan 0.000 0.574 334 F N -0.285 119.733 119.950 0.113 0.000 2.532 334 F HA 0.308 4.830 4.527 -0.008 0.000 0.365 334 F C 1.145 176.960 175.800 0.026 0.000 1.112 334 F CA -0.827 57.210 58.000 0.061 0.000 1.082 334 F CB 0.905 39.941 39.000 0.061 0.000 1.319 334 F HN -0.285 nan 8.300 nan 0.000 0.457 335 S N 0.935 116.698 115.700 0.106 0.000 2.380 335 S HA -0.233 4.233 4.470 -0.006 0.000 0.229 335 S C 0.950 175.603 174.600 0.089 0.000 1.043 335 S CA 1.415 59.654 58.200 0.064 0.000 1.038 335 S CB -0.262 62.950 63.200 0.020 0.000 0.872 335 S HN 0.569 nan 8.310 nan 0.000 0.456 336 N N 1.065 119.833 118.700 0.113 0.000 2.485 336 N HA 0.233 4.969 4.740 -0.006 0.000 0.243 336 N C 0.405 175.984 175.510 0.115 0.000 0.987 336 N CA -0.164 52.941 53.050 0.091 0.000 0.940 336 N CB 0.624 39.154 38.487 0.072 0.000 1.122 336 N HN 0.162 nan 8.380 nan 0.000 0.509 337 L N 2.251 123.522 121.223 0.080 0.000 2.551 337 L HA -0.090 4.247 4.340 -0.006 0.000 0.230 337 L C 1.454 178.312 176.870 -0.020 0.000 1.163 337 L CA 0.901 55.762 54.840 0.036 0.000 0.826 337 L CB -0.060 42.013 42.059 0.025 0.000 0.943 337 L HN 0.565 nan 8.230 nan 0.000 0.452 338 E N -0.219 119.984 120.200 0.007 0.000 2.427 338 E HA -0.133 4.213 4.350 -0.006 0.000 0.196 338 E C 0.981 177.572 176.600 -0.014 0.000 1.028 338 E CA 0.410 56.803 56.400 -0.012 0.000 0.864 338 E CB 0.130 29.832 29.700 0.004 0.000 0.813 338 E HN 0.489 nan 8.360 nan 0.000 0.514 339 D N 0.333 120.748 120.400 0.025 0.000 2.333 339 D HA -0.017 4.619 4.640 -0.006 0.000 0.208 339 D C 0.321 176.568 176.300 -0.089 0.000 0.984 339 D CA 0.239 54.282 54.000 0.072 0.000 0.873 339 D CB 0.362 41.310 40.800 0.247 0.000 0.935 339 D HN -0.065 nan 8.370 nan 0.000 0.521 340 V N 3.316 123.000 119.914 -0.384 0.000 2.493 340 V HA 0.032 4.148 4.120 -0.006 0.000 0.292 340 V C -2.011 173.846 176.094 -0.396 0.000 1.016 340 V CA -1.012 60.792 62.300 -0.827 0.000 1.097 340 V CB 0.264 31.661 31.823 -0.710 0.000 0.947 340 V HN -0.063 nan 8.190 nan 0.000 0.479 341 P HA 0.189 nan 4.420 nan 0.000 0.263 341 P C -0.371 176.832 177.300 -0.161 0.000 1.195 341 P CA 0.439 63.447 63.100 -0.153 0.000 0.762 341 P CB 0.284 31.930 31.700 -0.089 0.000 0.799 342 M N 2.581 122.112 119.600 -0.115 0.000 2.531 342 M HA 0.285 4.762 4.480 -0.006 0.000 0.286 342 M C -0.697 175.557 176.300 -0.077 0.000 1.232 342 M CA -1.117 54.115 55.300 -0.112 0.000 0.877 342 M CB 1.876 34.407 32.600 -0.114 0.000 1.726 342 M HN 0.114 nan 8.290 nan 0.000 0.463 343 L N 4.253 125.424 121.223 -0.086 0.000 2.416 343 L HA 0.414 4.751 4.340 -0.006 0.000 0.272 343 L C -2.181 174.640 176.870 -0.081 0.000 1.161 343 L CA -0.547 54.238 54.840 -0.092 0.000 0.845 343 L CB 0.241 42.239 42.059 -0.103 0.000 1.119 343 L HN 0.397 nan 8.230 nan 0.000 0.464 344 P HA 0.159 nan 4.420 nan 0.000 0.271 344 P C -0.144 177.125 177.300 -0.051 0.000 1.218 344 P CA -0.001 63.071 63.100 -0.048 0.000 0.780 344 P CB 0.824 32.507 31.700 -0.027 0.000 0.901 345 A N 2.594 125.390 122.820 -0.039 0.000 1.972 345 A HA -0.184 4.133 4.320 -0.006 0.000 0.219 345 A C 1.490 179.058 177.584 -0.027 0.000 1.169 345 A CA 1.910 53.926 52.037 -0.035 0.000 0.635 345 A CB -1.126 17.857 19.000 -0.028 0.000 0.810 345 A HN 0.668 nan 8.150 nan 0.000 0.446 346 D N -0.743 119.644 120.400 -0.021 0.000 2.349 346 D HA 0.075 4.711 4.640 -0.006 0.000 0.224 346 D C 0.043 176.338 176.300 -0.010 0.000 1.029 346 D CA 0.173 54.166 54.000 -0.012 0.000 0.879 346 D CB -0.458 40.338 40.800 -0.006 0.000 0.906 346 D HN 0.127 nan 8.370 nan 0.000 0.528 347 V N 1.395 121.294 119.914 -0.025 0.000 2.333 347 V HA 0.165 4.282 4.120 -0.006 0.000 0.274 347 V C 0.396 176.484 176.094 -0.010 0.000 1.028 347 V CA -0.860 61.424 62.300 -0.027 0.000 0.851 347 V CB 0.794 32.551 31.823 -0.111 0.000 1.000 347 V HN 0.027 nan 8.190 nan 0.000 0.456 348 E N 4.188 124.401 120.200 0.022 0.000 2.404 348 E HA 0.326 4.672 4.350 -0.006 0.000 0.261 348 E C -0.569 176.057 176.600 0.044 0.000 1.074 348 E CA -0.165 56.248 56.400 0.021 0.000 0.917 348 E CB 1.254 30.969 29.700 0.025 0.000 0.965 348 E HN 0.540 nan 8.360 nan 0.000 0.433 349 I N 4.039 124.598 120.570 -0.018 0.000 2.307 349 I HA 0.191 4.358 4.170 -0.006 0.000 0.289 349 I C -2.011 174.040 176.117 -0.110 0.000 1.021 349 I CA -2.169 59.068 61.300 -0.105 0.000 1.224 349 I CB 0.826 38.741 38.000 -0.142 0.000 1.376 349 I HN 0.242 nan 8.210 nan 0.000 0.470 350 P HA -0.015 nan 4.420 nan 0.000 0.266 350 P C 0.543 177.789 177.300 -0.090 0.000 1.193 350 P CA 0.088 63.143 63.100 -0.075 0.000 0.770 350 P CB 0.408 32.074 31.700 -0.055 0.000 0.836 351 T N -1.163 113.363 114.554 -0.046 0.000 3.223 351 T HA 0.271 4.618 4.350 -0.006 0.000 0.259 351 T C 0.190 174.872 174.700 -0.030 0.000 1.015 351 T CA -0.407 61.670 62.100 -0.040 0.000 0.908 351 T CB -0.561 68.294 68.868 -0.023 0.000 1.054 351 T HN 0.570 nan 8.240 nan 0.000 0.567 352 K N -1.432 118.949 120.400 -0.033 0.000 2.607 352 K HA 0.569 4.885 4.320 -0.006 0.000 0.287 352 K C 0.300 176.890 176.600 -0.018 0.000 0.996 352 K CA -0.792 55.484 56.287 -0.018 0.000 0.876 352 K CB 0.671 33.169 32.500 -0.003 0.000 1.496 352 K HN 0.216 nan 8.250 nan 0.000 0.415 353 G N 0.727 109.524 108.800 -0.005 0.000 2.221 353 G HA2 -0.214 3.743 3.960 -0.006 0.000 0.265 353 G HA3 -0.214 3.743 3.960 -0.006 0.000 0.265 353 G C -0.128 174.770 174.900 -0.003 0.000 1.041 353 G CA 0.605 45.710 45.100 0.008 0.000 0.807 353 G HN 0.429 nan 8.290 nan 0.000 0.502 354 L N -0.582 120.627 121.223 -0.025 0.000 3.165 354 L HA 0.273 4.609 4.340 -0.006 0.000 0.327 354 L C 0.457 177.316 176.870 -0.018 0.000 1.294 354 L CA -0.472 54.345 54.840 -0.038 0.000 0.838 354 L CB 0.485 42.474 42.059 -0.115 0.000 1.274 354 L HN 0.042 nan 8.230 nan 0.000 0.590 355 D N -0.307 120.091 120.400 -0.003 0.000 2.277 355 D HA 0.021 4.658 4.640 -0.006 0.000 0.209 355 D C 1.216 177.522 176.300 0.009 0.000 0.970 355 D CA 0.819 54.820 54.000 0.002 0.000 0.874 355 D CB 0.633 41.434 40.800 0.003 0.000 0.982 355 D HN 0.363 nan 8.370 nan 0.000 0.504 356 T N -1.068 113.494 114.554 0.014 0.000 2.934 356 T HA 0.197 4.544 4.350 -0.006 0.000 0.283 356 T C 0.797 175.511 174.700 0.023 0.000 1.005 356 T CA -0.735 61.375 62.100 0.018 0.000 1.041 356 T CB 2.157 71.036 68.868 0.018 0.000 1.042 356 T HN -0.328 nan 8.240 nan 0.000 0.505 357 D N 0.869 121.281 120.400 0.020 0.000 2.117 357 D HA -0.085 4.552 4.640 -0.006 0.000 0.197 357 D C 1.874 178.192 176.300 0.031 0.000 0.987 357 D CA 1.337 55.349 54.000 0.020 0.000 0.829 357 D CB -0.160 40.642 40.800 0.004 0.000 0.961 357 D HN 0.709 nan 8.370 nan 0.000 0.460 358 E N 0.887 121.103 120.200 0.026 0.000 2.085 358 E HA -0.182 4.164 4.350 -0.006 0.000 0.194 358 E C 2.188 178.820 176.600 0.054 0.000 0.994 358 E CA 1.013 57.432 56.400 0.032 0.000 0.801 358 E CB -0.285 29.430 29.700 0.024 0.000 0.743 358 E HN 0.438 nan 8.360 nan 0.000 0.453 359 Q N -0.173 119.661 119.800 0.056 0.000 2.079 359 Q HA -0.057 4.279 4.340 -0.006 0.000 0.200 359 Q C 2.329 178.401 176.000 0.119 0.000 0.974 359 Q CA 1.130 56.980 55.803 0.079 0.000 0.840 359 Q CB -0.152 28.619 28.738 0.055 0.000 0.898 359 Q HN 0.327 nan 8.270 nan 0.000 0.430 360 I N 1.155 121.782 120.570 0.096 0.000 2.179 360 I HA -0.283 3.883 4.170 -0.006 0.000 0.242 360 I C 1.679 177.911 176.117 0.192 0.000 1.088 360 I CA 1.083 62.460 61.300 0.129 0.000 1.357 360 I CB -0.364 37.695 38.000 0.098 0.000 1.051 360 I HN 0.143 nan 8.210 nan 0.000 0.409 361 D N 1.202 121.685 120.400 0.137 0.000 2.123 361 D HA -0.167 4.470 4.640 -0.006 0.000 0.196 361 D C 2.272 178.652 176.300 0.134 0.000 0.992 361 D CA 1.703 55.781 54.000 0.130 0.000 0.833 361 D CB -0.223 40.620 40.800 0.073 0.000 0.954 361 D HN 0.367 nan 8.370 nan 0.000 0.455 362 A N 0.286 123.180 122.820 0.123 0.000 1.902 362 A HA -0.178 4.139 4.320 -0.006 0.000 0.217 362 A C 2.124 179.788 177.584 0.133 0.000 1.181 362 A CA 1.048 53.145 52.037 0.100 0.000 0.623 362 A CB -0.944 18.108 19.000 0.087 0.000 0.818 362 A HN 0.248 nan 8.150 nan 0.000 0.443 363 F N 1.054 121.044 119.950 0.066 0.000 2.113 363 F HA -0.130 4.393 4.527 -0.007 0.000 0.297 363 F C 1.819 177.713 175.800 0.157 0.000 1.103 363 F CA 1.925 59.992 58.000 0.112 0.000 1.248 363 F CB -0.146 38.926 39.000 0.120 0.000 0.999 363 F HN 0.218 nan 8.300 nan 0.000 0.475 364 D N 0.499 121.142 120.400 0.404 0.000 2.123 364 D HA -0.179 4.457 4.640 -0.006 0.000 0.196 364 D C 2.384 178.759 176.300 0.126 0.000 0.992 364 D CA 1.506 55.677 54.000 0.285 0.000 0.833 364 D CB -0.709 40.251 40.800 0.267 0.000 0.954 364 D HN 0.376 nan 8.370 nan 0.000 0.455 365 A N 0.824 123.690 122.820 0.077 0.000 1.902 365 A HA -0.231 4.086 4.320 -0.006 0.000 0.217 365 A C 2.140 179.676 177.584 -0.080 0.000 1.181 365 A CA 2.022 54.065 52.037 0.009 0.000 0.623 365 A CB -0.625 18.380 19.000 0.009 0.000 0.818 365 A HN 0.237 nan 8.150 nan 0.000 0.443 366 E N -0.385 119.710 120.200 -0.176 0.000 2.085 366 E HA -0.214 4.133 4.350 -0.006 0.000 0.194 366 E C 1.321 177.617 176.600 -0.507 0.000 0.994 366 E CA 1.547 57.715 56.400 -0.386 0.000 0.801 366 E CB -0.216 29.124 29.700 -0.599 0.000 0.743 366 E HN 0.743 nan 8.360 nan 0.000 0.453 367 H N -1.311 117.649 119.070 -0.183 0.000 2.519 367 H HA 0.249 4.803 4.556 -0.003 0.000 0.289 367 H C 0.858 176.142 175.328 -0.073 0.000 1.040 367 H CA 0.492 56.456 56.048 -0.141 0.000 1.165 367 H CB 0.545 30.207 29.762 -0.167 0.000 1.462 367 H HN 0.352 nan 8.280 nan 0.000 0.555 368 G N 2.472 111.274 108.800 0.003 0.000 2.283 368 G HA2 -0.274 3.683 3.960 -0.006 0.000 0.280 368 G HA3 -0.274 3.683 3.960 -0.006 0.000 0.280 368 G C 0.785 175.700 174.900 0.026 0.000 1.029 368 G CA 0.761 45.869 45.100 0.012 0.000 0.840 368 G HN 0.659 nan 8.290 nan 0.000 0.505 369 I N -3.041 117.557 120.570 0.047 0.000 3.654 369 I HA 0.504 4.671 4.170 -0.006 0.000 0.337 369 I C 0.648 176.793 176.117 0.047 0.000 1.568 369 I CA -0.987 60.319 61.300 0.010 0.000 1.115 369 I CB 0.126 38.105 38.000 -0.035 0.000 1.300 369 I HN -0.008 nan 8.210 nan 0.000 0.471 370 R N 0.351 120.915 120.500 0.107 0.000 2.500 370 R HA 0.368 4.705 4.340 -0.006 0.000 0.275 370 R C 1.097 177.503 176.300 0.177 0.000 1.051 370 R CA -0.306 55.908 56.100 0.190 0.000 1.088 370 R CB 1.135 31.515 30.300 0.135 0.000 1.063 370 R HN 0.112 nan 8.270 nan 0.000 0.511 371 T N 1.441 116.147 114.554 0.253 0.000 2.803 371 T HA -0.202 4.145 4.350 -0.006 0.000 0.269 371 T C 1.506 176.268 174.700 0.102 0.000 1.052 371 T CA 1.959 64.174 62.100 0.191 0.000 1.136 371 T CB -0.121 68.855 68.868 0.181 0.000 0.864 371 T HN 0.717 nan 8.240 nan 0.000 0.467 372 E N 0.931 121.180 120.200 0.082 0.000 2.268 372 E HA -0.150 4.196 4.350 -0.006 0.000 0.195 372 E C 1.322 177.951 176.600 0.048 0.000 0.995 372 E CA 1.154 57.584 56.400 0.051 0.000 0.836 372 E CB -0.124 29.598 29.700 0.037 0.000 0.763 372 E HN 0.385 nan 8.360 nan 0.000 0.491 373 D N 0.581 121.017 120.400 0.059 0.000 2.194 373 D HA -0.089 4.547 4.640 -0.006 0.000 0.204 373 D C 1.879 178.221 176.300 0.069 0.000 0.964 373 D CA 0.923 54.955 54.000 0.052 0.000 0.846 373 D CB -0.076 40.751 40.800 0.046 0.000 0.962 373 D HN 0.245 nan 8.370 nan 0.000 0.490 374 M N 0.769 120.415 119.600 0.077 0.000 2.086 374 M HA -0.074 4.403 4.480 -0.006 0.000 0.261 374 M C 1.941 178.321 176.300 0.132 0.000 1.067 374 M CA 1.265 56.633 55.300 0.114 0.000 1.116 374 M CB -0.314 32.334 32.600 0.081 0.000 1.348 374 M HN -0.114 nan 8.290 nan 0.000 0.407 375 I N -0.234 120.362 120.570 0.043 0.000 2.208 375 I HA -0.303 3.863 4.170 -0.006 0.000 0.245 375 I C 2.312 178.426 176.117 -0.006 0.000 1.097 375 I CA 1.340 62.627 61.300 -0.022 0.000 1.363 375 I CB -0.593 37.392 38.000 -0.025 0.000 1.051 375 I HN 0.299 nan 8.210 nan 0.000 0.413 376 K N 1.800 122.215 120.400 0.024 0.000 2.026 376 K HA -0.132 4.184 4.320 -0.006 0.000 0.208 376 K C 2.003 178.626 176.600 0.038 0.000 1.048 376 K CA 1.994 58.294 56.287 0.022 0.000 0.929 376 K CB -0.522 31.994 32.500 0.026 0.000 0.713 376 K HN 0.263 nan 8.250 nan 0.000 0.439 377 A N 0.234 123.116 122.820 0.103 0.000 1.969 377 A HA 0.052 4.369 4.320 -0.006 0.000 0.218 377 A C 2.268 179.915 177.584 0.105 0.000 1.169 377 A CA 1.786 53.928 52.037 0.175 0.000 0.635 377 A CB -0.796 18.386 19.000 0.303 0.000 0.810 377 A HN 0.427 nan 8.150 nan 0.000 0.445 378 A N -1.536 121.261 122.820 -0.038 0.000 2.119 378 A HA 0.378 4.694 4.320 -0.006 0.000 0.216 378 A C 1.913 179.345 177.584 -0.253 0.000 1.152 378 A CA 1.264 53.008 52.037 -0.487 0.000 0.708 378 A CB -1.006 17.668 19.000 -0.544 0.000 0.805 378 A HN 1.854 nan 8.150 nan 0.000 0.460 379 G N -0.724 108.003 108.800 -0.122 0.000 2.249 379 G HA2 -0.228 3.729 3.960 -0.006 0.000 0.273 379 G HA3 -0.228 3.729 3.960 -0.006 0.000 0.273 379 G C -0.230 174.619 174.900 -0.085 0.000 1.036 379 G CA 0.596 45.645 45.100 -0.085 0.000 0.824 379 G HN 0.679 nan 8.290 nan 0.000 0.504 380 D N -1.027 119.314 120.400 -0.098 0.000 2.970 380 D HA 0.356 4.993 4.640 -0.006 0.000 0.230 380 D C 0.510 176.733 176.300 -0.129 0.000 1.276 380 D CA -0.649 53.302 54.000 -0.081 0.000 0.910 380 D CB 1.111 41.925 40.800 0.023 0.000 1.590 380 D HN -0.133 nan 8.370 nan 0.000 0.551 381 D N 1.832 122.164 120.400 -0.113 0.000 2.263 381 D HA -0.063 4.574 4.640 -0.006 0.000 0.208 381 D C 1.521 177.720 176.300 -0.168 0.000 0.971 381 D CA 0.821 54.761 54.000 -0.100 0.000 0.867 381 D CB 0.260 41.035 40.800 -0.041 0.000 0.929 381 D HN 0.380 nan 8.370 nan 0.000 0.492 382 R N 0.178 120.493 120.500 -0.308 0.000 2.313 382 R HA 0.222 4.559 4.340 -0.006 0.000 0.199 382 R C 0.900 176.926 176.300 -0.457 0.000 0.958 382 R CA 0.226 56.102 56.100 -0.373 0.000 1.047 382 R CB 0.307 30.372 30.300 -0.393 0.000 0.955 382 R HN -0.058 nan 8.270 nan 0.000 0.481 383 A N 1.633 123.955 122.820 -0.830 0.000 3.051 383 A HA 0.121 4.437 4.320 -0.006 0.000 0.257 383 A C 0.289 177.620 177.584 -0.423 0.000 1.785 383 A CA -0.101 51.188 52.037 -1.247 0.000 1.420 383 A CB -0.663 17.749 19.000 -0.979 0.000 1.063 383 A HN 0.237 nan 8.150 nan 0.000 0.630 384 L N 1.679 122.802 121.223 -0.167 0.000 2.416 384 L HA 0.210 4.547 4.340 -0.006 0.000 0.243 384 L C -0.287 176.651 176.870 0.112 0.000 1.373 384 L CA 0.158 55.033 54.840 0.058 0.000 1.227 384 L CB -0.812 41.356 42.059 0.181 0.000 1.428 384 L HN 0.504 nan 8.230 nan 0.000 0.425 385 L N -0.094 121.167 121.223 0.063 0.000 2.286 385 L HA 0.559 4.896 4.340 -0.006 0.000 0.265 385 L C -0.991 176.000 176.870 0.201 0.000 1.012 385 L CA -1.101 53.814 54.840 0.126 0.000 0.818 385 L CB 1.727 43.824 42.059 0.064 0.000 1.337 385 L HN 0.011 nan 8.230 nan 0.000 0.438 386 Y N -0.328 119.998 120.300 0.042 0.000 2.386 386 Y HA 0.314 4.859 4.550 -0.008 0.000 0.334 386 Y C 0.103 176.005 175.900 0.003 0.000 1.002 386 Y CA -0.863 57.258 58.100 0.035 0.000 1.068 386 Y CB 1.998 40.499 38.460 0.068 0.000 1.203 386 Y HN 0.525 nan 8.280 nan 0.000 0.443 387 S N 2.052 117.414 115.700 -0.563 0.000 2.701 387 S HA 0.385 4.851 4.470 -0.006 0.000 0.242 387 S C 0.760 174.958 174.600 -0.669 0.000 1.025 387 S CA -0.006 57.900 58.200 -0.490 0.000 1.016 387 S CB 0.017 63.052 63.200 -0.274 0.000 0.977 387 S HN 0.904 nan 8.310 nan 0.000 0.546 388 G N 1.572 109.547 108.800 -1.375 0.000 2.712 388 G HA2 0.323 4.279 3.960 -0.006 0.000 0.258 388 G HA3 0.323 4.279 3.960 -0.006 0.000 0.258 388 G C 1.087 175.765 174.900 -0.369 0.000 1.241 388 G CA 0.004 44.633 45.100 -0.785 0.000 0.923 388 G HN 0.828 nan 8.290 nan 0.000 0.548 389 V N -1.784 118.115 119.914 -0.026 0.000 3.041 389 V HA 0.219 4.335 4.120 -0.006 0.000 0.260 389 V C 1.584 177.714 176.094 0.061 0.000 1.105 389 V CA 0.708 62.989 62.300 -0.032 0.000 1.125 389 V CB -1.202 30.518 31.823 -0.170 0.000 0.730 389 V HN 0.820 nan 8.190 nan 0.000 0.479 390 G N 0.630 109.589 108.800 0.266 0.000 2.255 390 G HA2 0.413 4.369 3.960 -0.006 0.000 0.267 390 G HA3 0.413 4.369 3.960 -0.006 0.000 0.267 390 G C 1.126 176.180 174.900 0.256 0.000 1.177 390 G CA 0.441 45.698 45.100 0.261 0.000 1.027 390 G HN 1.653 nan 8.290 nan 0.000 0.437 391 G N 0.967 109.847 108.800 0.133 0.000 2.176 391 G HA2 0.343 4.300 3.960 -0.006 0.000 0.232 391 G HA3 0.343 4.300 3.960 -0.006 0.000 0.232 391 G C 1.018 175.971 174.900 0.089 0.000 0.986 391 G CA 0.604 45.786 45.100 0.136 0.000 0.643 391 G HN 2.834 nan 8.290 nan 0.000 0.522 392 G N -1.213 107.610 108.800 0.037 0.000 2.555 392 G HA2 0.297 4.253 3.960 -0.006 0.000 0.686 392 G HA3 0.297 4.253 3.960 -0.006 0.000 0.686 392 G C -0.284 174.590 174.900 -0.044 0.000 1.275 392 G CA 0.347 45.440 45.100 -0.012 0.000 0.871 392 G HN 1.165 nan 8.290 nan 0.000 0.603 393 R N 0.649 121.109 120.500 -0.066 0.000 2.484 393 R HA 0.351 4.688 4.340 -0.006 0.000 0.293 393 R C 0.735 176.969 176.300 -0.110 0.000 1.023 393 R CA 0.221 56.269 56.100 -0.087 0.000 1.037 393 R CB 0.196 30.451 30.300 -0.076 0.000 0.951 393 R HN 0.572 nan 8.270 nan 0.000 0.418 394 R N 3.150 123.567 120.500 -0.138 0.000 2.782 394 R HA 0.415 4.751 4.340 -0.006 0.000 0.258 394 R C -0.395 175.813 176.300 -0.153 0.000 1.055 394 R CA -0.813 55.181 56.100 -0.177 0.000 1.065 394 R CB 1.542 31.716 30.300 -0.210 0.000 1.172 394 R HN 0.512 nan 8.270 nan 0.000 0.510 395 K N 0.365 120.666 120.400 -0.166 0.000 2.350 395 K HA 0.400 4.716 4.320 -0.006 0.000 0.241 395 K C 0.741 177.286 176.600 -0.091 0.000 0.994 395 K CA -0.640 55.581 56.287 -0.109 0.000 0.839 395 K CB 1.854 34.306 32.500 -0.081 0.000 1.244 395 K HN 0.388 nan 8.250 nan 0.000 0.443 396 I N -0.008 120.535 120.570 -0.045 0.000 2.729 396 I HA -0.020 4.146 4.170 -0.006 0.000 0.256 396 I C 0.641 176.795 176.117 0.061 0.000 1.115 396 I CA 0.538 61.832 61.300 -0.009 0.000 1.446 396 I CB 0.494 38.479 38.000 -0.024 0.000 1.176 396 I HN 0.489 nan 8.210 nan 0.000 0.446 397 Q N 0.179 120.016 119.800 0.062 0.000 2.394 397 Q HA 0.376 4.713 4.340 -0.006 0.000 0.273 397 Q C -0.907 175.175 176.000 0.136 0.000 1.089 397 Q CA -0.365 55.511 55.803 0.121 0.000 0.812 397 Q CB 2.702 31.483 28.738 0.072 0.000 1.353 397 Q HN -0.023 nan 8.270 nan 0.000 0.438 398 T N 0.471 115.185 114.554 0.267 0.000 2.893 398 T HA 0.245 4.591 4.350 -0.006 0.000 0.291 398 T C -0.322 174.625 174.700 0.412 0.000 1.028 398 T CA -0.528 61.741 62.100 0.282 0.000 0.995 398 T CB 0.915 69.941 68.868 0.263 0.000 1.051 398 T HN 0.763 nan 8.240 nan 0.000 0.470 399 D N 2.073 122.647 120.400 0.291 0.000 2.339 399 D HA 0.421 5.058 4.640 -0.006 0.000 0.217 399 D C 0.175 176.798 176.300 0.538 0.000 1.050 399 D CA -0.130 54.045 54.000 0.291 0.000 0.856 399 D CB 0.240 41.115 40.800 0.125 0.000 0.922 399 D HN 0.607 nan 8.370 nan 0.000 0.518 400 A N 0.387 123.497 122.820 0.483 0.000 2.518 400 A HA 0.444 4.761 4.320 -0.006 0.000 0.295 400 A C -0.951 176.618 177.584 -0.026 0.000 1.052 400 A CA -0.813 51.353 52.037 0.214 0.000 0.824 400 A CB 0.462 19.538 19.000 0.127 0.000 1.325 400 A HN 0.160 nan 8.150 nan 0.000 0.394 401 I N 2.969 123.332 120.570 -0.344 0.000 2.505 401 I HA 0.157 4.324 4.170 -0.006 0.000 0.287 401 I C 1.362 177.393 176.117 -0.143 0.000 1.104 401 I CA 0.775 61.912 61.300 -0.273 0.000 1.387 401 I CB 0.948 38.682 38.000 -0.442 0.000 1.404 401 I HN 0.818 nan 8.210 nan 0.000 0.528 402 S N 3.377 119.016 115.700 -0.101 0.000 2.818 402 S HA 0.432 4.899 4.470 -0.006 0.000 0.251 402 S C 0.527 175.022 174.600 -0.174 0.000 1.083 402 S CA 0.158 58.294 58.200 -0.107 0.000 0.871 402 S CB 0.968 64.121 63.200 -0.078 0.000 0.831 402 S HN 0.692 nan 8.310 nan 0.000 0.470 403 G N 0.203 108.885 108.800 -0.196 0.000 2.645 403 G HA2 0.482 4.438 3.960 -0.006 0.000 0.292 403 G HA3 0.482 4.438 3.960 -0.006 0.000 0.292 403 G C -0.270 174.459 174.900 -0.286 0.000 1.415 403 G CA -0.466 44.460 45.100 -0.289 0.000 0.785 403 G HN 0.046 nan 8.290 nan 0.000 0.483 404 F N 0.971 120.671 119.950 -0.416 0.000 2.154 404 F HA -0.123 4.400 4.527 -0.007 0.000 0.301 404 F C 2.814 178.218 175.800 -0.660 0.000 1.087 404 F CA 2.682 60.456 58.000 -0.376 0.000 1.274 404 F CB -0.001 38.891 39.000 -0.179 0.000 1.009 404 F HN 0.441 nan 8.300 nan 0.000 0.485 405 T N -3.344 110.913 114.554 -0.495 0.000 3.194 405 T HA -0.024 4.323 4.350 -0.006 0.000 0.251 405 T C 1.196 175.550 174.700 -0.577 0.000 1.132 405 T CA 0.564 62.352 62.100 -0.520 0.000 1.028 405 T CB -0.578 68.161 68.868 -0.215 0.000 0.976 405 T HN 0.177 nan 8.240 nan 0.000 0.535 406 D N 1.528 121.465 120.400 -0.771 0.000 2.363 406 D HA 0.218 4.854 4.640 -0.006 0.000 0.226 406 D C 0.989 177.012 176.300 -0.461 0.000 1.020 406 D CA 0.414 54.122 54.000 -0.486 0.000 0.892 406 D CB 0.233 40.876 40.800 -0.261 0.000 0.900 406 D HN 0.694 nan 8.370 nan 0.000 0.531 407 G N -0.616 107.678 108.800 -0.843 0.000 2.684 407 G HA2 0.497 4.453 3.960 -0.006 0.000 0.290 407 G HA3 0.497 4.453 3.960 -0.006 0.000 0.290 407 G C -0.980 173.736 174.900 -0.307 0.000 1.425 407 G CA -0.791 44.131 45.100 -0.296 0.000 0.822 407 G HN 0.010 nan 8.290 nan 0.000 0.482 408 L N 1.019 122.205 121.223 -0.063 0.000 2.426 408 L HA 0.317 4.654 4.340 -0.006 0.000 0.271 408 L C 0.769 177.637 176.870 -0.003 0.000 1.169 408 L CA -0.378 54.425 54.840 -0.062 0.000 0.836 408 L CB 1.099 43.156 42.059 -0.004 0.000 1.112 408 L HN 0.392 nan 8.230 nan 0.000 0.465 409 S N 2.836 118.547 115.700 0.017 0.000 2.580 409 S HA 0.455 4.921 4.470 -0.006 0.000 0.274 409 S C -0.057 174.688 174.600 0.242 0.000 1.329 409 S CA -0.464 57.818 58.200 0.136 0.000 1.036 409 S CB 0.904 64.279 63.200 0.292 0.000 0.919 409 S HN 0.320 nan 8.310 nan 0.000 0.515 410 I N 2.692 123.439 120.570 0.296 0.000 2.328 410 I HA 0.193 4.360 4.170 -0.006 0.000 0.287 410 I C 0.515 176.814 176.117 0.303 0.000 1.012 410 I CA -0.494 61.003 61.300 0.329 0.000 1.195 410 I CB 1.273 39.519 38.000 0.410 0.000 1.350 410 I HN 0.486 nan 8.210 nan 0.000 0.464 411 V N 2.345 122.414 119.914 0.258 0.000 3.177 411 V HA 0.158 4.275 4.120 -0.006 0.000 0.342 411 V C 1.640 177.843 176.094 0.182 0.000 1.379 411 V CA -0.207 62.215 62.300 0.203 0.000 1.191 411 V CB -0.243 31.665 31.823 0.142 0.000 1.167 411 V HN 0.840 nan 8.190 nan 0.000 0.471 412 K N 0.689 121.197 120.400 0.180 0.000 2.063 412 K HA -0.119 4.197 4.320 -0.006 0.000 0.208 412 K C 0.296 176.804 176.600 -0.152 0.000 1.048 412 K CA 1.410 57.675 56.287 -0.036 0.000 0.928 412 K CB -0.038 32.286 32.500 -0.295 0.000 0.713 412 K HN 0.610 nan 8.250 nan 0.000 0.442 413 W N 1.777 123.083 121.300 0.011 0.000 2.315 413 W HA 0.295 4.952 4.660 -0.005 0.000 0.316 413 W C -0.430 176.132 176.519 0.072 0.000 1.211 413 W CA -0.506 56.873 57.345 0.057 0.000 1.201 413 W CB 1.003 30.472 29.460 0.014 0.000 1.184 413 W HN 0.086 nan 8.180 nan 0.000 0.544 414 Q N 1.289 121.264 119.800 0.293 0.000 2.421 414 Q HA 0.199 4.536 4.340 -0.006 0.000 0.280 414 Q C -0.474 175.601 176.000 0.126 0.000 1.085 414 Q CA -0.923 55.003 55.803 0.205 0.000 0.807 414 Q CB 2.503 31.388 28.738 0.246 0.000 1.405 414 Q HN 0.550 nan 8.270 nan 0.000 0.419 415 N N 1.352 120.029 118.700 -0.037 0.000 2.671 415 N HA 0.174 4.911 4.740 -0.006 0.000 0.303 415 N C -1.587 173.746 175.510 -0.295 0.000 1.351 415 N CA 0.110 53.075 53.050 -0.142 0.000 0.991 415 N CB 0.434 38.794 38.487 -0.213 0.000 1.307 415 N HN 0.385 nan 8.380 nan 0.000 0.512 416 Y N -0.133 120.194 120.300 0.046 0.000 2.477 416 Y HA 0.410 4.960 4.550 0.001 0.000 0.347 416 Y C 0.103 176.019 175.900 0.027 0.000 0.981 416 Y CA -0.858 57.260 58.100 0.029 0.000 1.033 416 Y CB 1.285 39.759 38.460 0.022 0.000 1.245 416 Y HN -0.084 nan 8.280 nan 0.000 0.455 417 R N 0.503 121.121 120.500 0.197 0.000 2.490 417 R HA 0.193 4.530 4.340 -0.006 0.000 0.278 417 R C 1.054 177.403 176.300 0.082 0.000 1.069 417 R CA 0.382 56.545 56.100 0.105 0.000 1.080 417 R CB 1.043 31.387 30.300 0.072 0.000 1.030 417 R HN 0.919 nan 8.270 nan 0.000 0.491 418 S N 0.419 116.145 115.700 0.045 0.000 2.428 418 S HA -0.129 4.337 4.470 -0.006 0.000 0.230 418 S C 1.018 175.625 174.600 0.012 0.000 1.014 418 S CA 1.169 59.382 58.200 0.022 0.000 0.957 418 S CB -0.045 63.156 63.200 0.003 0.000 0.784 418 S HN 0.765 nan 8.310 nan 0.000 0.499 419 D N 0.355 120.763 120.400 0.013 0.000 2.325 419 D HA 0.274 4.910 4.640 -0.006 0.000 0.225 419 D C 1.423 177.731 176.300 0.013 0.000 1.096 419 D CA 0.443 54.447 54.000 0.006 0.000 0.844 419 D CB -0.712 40.088 40.800 -0.001 0.000 0.925 419 D HN 0.495 nan 8.370 nan 0.000 0.513 420 G N 0.219 109.034 108.800 0.025 0.000 2.196 420 G HA2 -0.390 3.567 3.960 -0.006 0.000 0.268 420 G HA3 -0.390 3.567 3.960 -0.006 0.000 0.268 420 G C 0.370 175.294 174.900 0.041 0.000 0.975 420 G CA 0.671 45.789 45.100 0.031 0.000 0.648 420 G HN 0.506 nan 8.290 nan 0.000 0.538 421 K N 0.854 121.276 120.400 0.036 0.000 2.180 421 K HA 0.409 4.725 4.320 -0.006 0.000 0.251 421 K C -2.111 174.517 176.600 0.046 0.000 1.014 421 K CA -1.488 54.819 56.287 0.032 0.000 0.913 421 K CB 0.264 32.776 32.500 0.020 0.000 1.008 421 K HN 0.049 nan 8.250 nan 0.000 0.490 422 P HA -0.046 nan 4.420 nan 0.000 0.269 422 P C -0.832 176.487 177.300 0.031 0.000 1.215 422 P CA -0.383 62.738 63.100 0.035 0.000 0.780 422 P CB 0.538 32.251 31.700 0.021 0.000 0.898 423 V N -0.909 119.019 119.914 0.024 0.000 2.966 423 V HA 0.387 4.503 4.120 -0.006 0.000 0.317 423 V C 1.424 177.535 176.094 0.027 0.000 1.070 423 V CA 0.117 62.430 62.300 0.021 0.000 1.008 423 V CB 1.092 32.913 31.823 -0.004 0.000 1.070 423 V HN 0.619 nan 8.190 nan 0.000 0.457 424 S N -0.242 115.489 115.700 0.052 0.000 2.423 424 S HA -0.073 4.393 4.470 -0.006 0.000 0.231 424 S C 0.748 175.415 174.600 0.112 0.000 1.014 424 S CA 1.020 59.265 58.200 0.075 0.000 0.965 424 S CB -0.551 62.706 63.200 0.095 0.000 0.785 424 S HN 1.039 nan 8.310 nan 0.000 0.495 425 H N -1.020 118.049 119.070 -0.001 0.000 2.851 425 H HA 0.621 5.173 4.556 -0.006 0.000 0.372 425 H C 0.412 175.689 175.328 -0.086 0.000 1.158 425 H CA 0.065 56.097 56.048 -0.026 0.000 1.159 425 H CB 2.053 31.829 29.762 0.023 0.000 1.757 425 H HN 0.122 nan 8.280 nan 0.000 0.546 426 A N 2.515 125.142 122.820 -0.321 0.000 2.167 426 A HA 0.007 4.324 4.320 -0.006 0.000 0.214 426 A C 1.219 178.754 177.584 -0.082 0.000 1.151 426 A CA 1.570 53.496 52.037 -0.184 0.000 0.735 426 A CB 0.054 18.913 19.000 -0.236 0.000 0.802 426 A HN 0.687 nan 8.150 nan 0.000 0.467 427 T N -2.266 112.365 114.554 0.127 0.000 3.138 427 T HA 0.222 4.569 4.350 -0.006 0.000 0.245 427 T C 0.039 174.610 174.700 -0.216 0.000 0.982 427 T CA 0.056 62.071 62.100 -0.141 0.000 1.134 427 T CB -0.115 68.516 68.868 -0.394 0.000 1.032 427 T HN 0.356 nan 8.240 nan 0.000 0.442 428 Y N 3.615 123.931 120.300 0.026 0.000 2.316 428 Y HA 0.366 4.913 4.550 -0.005 0.000 0.331 428 Y C -2.251 173.621 175.900 -0.045 0.000 1.083 428 Y CA -2.809 55.218 58.100 -0.121 0.000 1.206 428 Y CB 0.543 38.825 38.460 -0.296 0.000 1.195 428 Y HN 0.082 nan 8.280 nan 0.000 0.497 429 P HA 0.081 nan 4.420 nan 0.000 0.279 429 P C -0.630 176.701 177.300 0.051 0.000 1.252 429 P CA -0.295 62.823 63.100 0.030 0.000 0.811 429 P CB 1.654 33.348 31.700 -0.010 0.000 1.035 430 D N -1.154 119.274 120.400 0.047 0.000 2.367 430 D HA 0.016 4.652 4.640 -0.006 0.000 0.207 430 D C 0.187 176.529 176.300 0.070 0.000 1.034 430 D CA 0.710 54.745 54.000 0.058 0.000 0.861 430 D CB -0.441 40.392 40.800 0.054 0.000 0.943 430 D HN 0.302 nan 8.370 nan 0.000 0.515 431 T N 2.294 116.898 114.554 0.083 0.000 2.866 431 T HA 0.016 4.362 4.350 -0.006 0.000 0.293 431 T C 0.147 174.933 174.700 0.143 0.000 1.005 431 T CA 0.101 62.282 62.100 0.136 0.000 1.162 431 T CB 0.674 69.667 68.868 0.209 0.000 0.968 431 T HN -0.077 nan 8.240 nan 0.000 0.530 432 D N 1.642 122.144 120.400 0.170 0.000 2.348 432 D HA 0.384 5.020 4.640 -0.006 0.000 0.249 432 D C 0.353 176.803 176.300 0.251 0.000 1.110 432 D CA -0.481 53.619 54.000 0.166 0.000 0.967 432 D CB 0.777 41.693 40.800 0.192 0.000 1.139 432 D HN 0.407 nan 8.370 nan 0.000 0.466 433 I N 2.797 123.484 120.570 0.195 0.000 2.307 433 I HA 0.183 4.350 4.170 -0.006 0.000 0.289 433 I C -2.020 174.305 176.117 0.348 0.000 1.021 433 I CA -1.846 59.641 61.300 0.312 0.000 1.224 433 I CB 1.686 39.678 38.000 -0.013 0.000 1.376 433 I HN 0.014 nan 8.210 nan 0.000 0.470 434 P HA 0.039 nan 4.420 nan 0.000 0.238 434 P C 0.767 178.346 177.300 0.465 0.000 1.794 434 P CA -0.267 63.024 63.100 0.318 0.000 1.088 434 P CB 0.769 32.562 31.700 0.154 0.000 1.923 435 L N 2.707 124.220 121.223 0.483 0.000 2.013 435 L HA -0.066 4.271 4.340 -0.006 0.000 0.212 435 L C 0.458 177.793 176.870 0.775 0.000 1.073 435 L CA 2.064 57.290 54.840 0.644 0.000 0.753 435 L CB -0.671 41.743 42.059 0.591 0.000 0.890 435 L HN 0.037 nan 8.230 nan 0.000 0.432 436 F N 0.003 120.106 119.950 0.256 0.000 2.427 436 F HA 0.565 5.088 4.527 -0.006 0.000 0.346 436 F C 0.284 176.187 175.800 0.173 0.000 1.120 436 F CA -0.844 57.275 58.000 0.198 0.000 1.033 436 F CB 1.038 40.107 39.000 0.115 0.000 1.126 436 F HN -0.121 nan 8.300 nan 0.000 0.462 437 R N 2.737 123.457 120.500 0.367 0.000 2.686 437 R HA 0.358 4.695 4.340 -0.006 0.000 0.283 437 R C 0.633 177.076 176.300 0.240 0.000 0.978 437 R CA -0.983 55.281 56.100 0.274 0.000 0.897 437 R CB 2.301 32.787 30.300 0.310 0.000 1.192 437 R HN 0.577 nan 8.270 nan 0.000 0.457 438 L N 2.968 124.285 121.223 0.157 0.000 2.081 438 L HA -0.180 4.156 4.340 -0.006 0.000 0.212 438 L C 1.975 179.033 176.870 0.315 0.000 1.080 438 L CA 2.459 57.416 54.840 0.195 0.000 0.754 438 L CB -0.521 41.681 42.059 0.239 0.000 0.893 438 L HN 0.909 nan 8.230 nan 0.000 0.433 439 A N -0.683 122.337 122.820 0.333 0.000 1.986 439 A HA -0.329 3.988 4.320 -0.006 0.000 0.220 439 A C 2.315 180.195 177.584 0.493 0.000 1.171 439 A CA 1.952 54.213 52.037 0.373 0.000 0.640 439 A CB -0.793 18.298 19.000 0.151 0.000 0.811 439 A HN 0.708 nan 8.150 nan 0.000 0.451 440 E N -0.135 120.427 120.200 0.604 0.000 2.153 440 E HA -0.102 4.244 4.350 -0.006 0.000 0.194 440 E C 2.058 178.793 176.600 0.225 0.000 0.988 440 E CA 1.023 57.652 56.400 0.382 0.000 0.811 440 E CB -0.289 29.491 29.700 0.134 0.000 0.746 440 E HN 0.564 nan 8.360 nan 0.000 0.466 441 A N 0.244 123.172 122.820 0.180 0.000 1.877 441 A HA -0.183 4.134 4.320 -0.006 0.000 0.216 441 A C 1.888 179.479 177.584 0.011 0.000 1.186 441 A CA 1.477 53.556 52.037 0.071 0.000 0.620 441 A CB -0.984 18.009 19.000 -0.011 0.000 0.822 441 A HN 0.430 nan 8.150 nan 0.000 0.443 442 Y N -0.987 119.363 120.300 0.083 0.000 2.097 442 Y HA -0.177 4.370 4.550 -0.005 0.000 0.282 442 Y C 2.293 178.173 175.900 -0.034 0.000 1.152 442 Y CA 1.582 59.701 58.100 0.032 0.000 1.136 442 Y CB -0.481 37.993 38.460 0.023 0.000 0.975 442 Y HN 0.256 nan 8.280 nan 0.000 0.498 443 L N -0.605 120.631 121.223 0.023 0.000 2.141 443 L HA -0.173 4.163 4.340 -0.006 0.000 0.209 443 L C 2.219 179.014 176.870 -0.125 0.000 1.094 443 L CA 1.963 56.597 54.840 -0.343 0.000 0.763 443 L CB -1.246 40.206 42.059 -1.012 0.000 0.908 443 L HN 0.209 nan 8.230 nan 0.000 0.437 444 T N -1.294 113.337 114.554 0.129 0.000 2.812 444 T HA -0.173 4.173 4.350 -0.006 0.000 0.264 444 T C 2.043 176.879 174.700 0.227 0.000 1.042 444 T CA 1.319 63.620 62.100 0.335 0.000 1.140 444 T CB -0.055 68.999 68.868 0.309 0.000 0.870 444 T HN 0.259 nan 8.240 nan 0.000 0.445 445 R N 0.846 121.425 120.500 0.132 0.000 2.075 445 R HA 0.025 4.362 4.340 -0.006 0.000 0.232 445 R C 2.600 178.964 176.300 0.107 0.000 1.126 445 R CA 1.254 57.413 56.100 0.100 0.000 0.963 445 R CB -0.445 29.872 30.300 0.028 0.000 0.858 445 R HN 0.338 nan 8.270 nan 0.000 0.435 446 A N 1.144 124.022 122.820 0.096 0.000 1.859 446 A HA -0.283 4.034 4.320 -0.006 0.000 0.217 446 A C 2.061 179.722 177.584 0.129 0.000 1.198 446 A CA 1.934 54.022 52.037 0.086 0.000 0.629 446 A CB -0.809 18.206 19.000 0.025 0.000 0.830 446 A HN 0.627 nan 8.150 nan 0.000 0.446 447 E N -0.330 119.971 120.200 0.170 0.000 2.077 447 E HA -0.112 4.235 4.350 -0.006 0.000 0.193 447 E C 2.113 178.778 176.600 0.110 0.000 0.989 447 E CA 1.084 57.622 56.400 0.230 0.000 0.800 447 E CB -0.286 29.667 29.700 0.421 0.000 0.746 447 E HN 0.532 nan 8.360 nan 0.000 0.452 448 A N 1.052 123.941 122.820 0.115 0.000 1.902 448 A HA -0.153 4.164 4.320 -0.006 0.000 0.217 448 A C 2.169 179.763 177.584 0.017 0.000 1.181 448 A CA 1.265 53.336 52.037 0.057 0.000 0.623 448 A CB -0.556 18.568 19.000 0.207 0.000 0.818 448 A HN 0.355 nan 8.150 nan 0.000 0.443 449 I N -1.903 118.710 120.570 0.072 0.000 2.252 449 I HA -0.199 3.967 4.170 -0.006 0.000 0.245 449 I C 2.341 178.492 176.117 0.056 0.000 1.102 449 I CA 1.388 62.725 61.300 0.061 0.000 1.385 449 I CB -0.322 37.724 38.000 0.078 0.000 1.064 449 I HN 0.462 nan 8.210 nan 0.000 0.414 450 F N 2.289 122.204 119.950 -0.057 0.000 2.069 450 F HA -0.224 4.300 4.527 -0.005 0.000 0.298 450 F C 2.661 178.388 175.800 -0.122 0.000 1.113 450 F CA 1.621 59.581 58.000 -0.067 0.000 1.214 450 F CB -0.332 38.641 39.000 -0.046 0.000 0.978 450 F HN -0.106 nan 8.300 nan 0.000 0.474 451 R N 0.451 120.774 120.500 -0.295 0.000 2.127 451 R HA -0.172 4.165 4.340 -0.006 0.000 0.238 451 R C 1.898 178.007 176.300 -0.318 0.000 1.134 451 R CA 1.508 57.312 56.100 -0.494 0.000 0.975 451 R CB -1.156 28.570 30.300 -0.958 0.000 0.865 451 R HN 0.533 nan 8.270 nan 0.000 0.447 452 Q N -0.533 119.153 119.800 -0.189 0.000 2.415 452 Q HA 0.119 4.455 4.340 -0.006 0.000 0.206 452 Q C 0.579 176.513 176.000 -0.109 0.000 0.946 452 Q CA 0.421 56.173 55.803 -0.085 0.000 0.951 452 Q CB 0.529 29.261 28.738 -0.011 0.000 1.026 452 Q HN 0.561 nan 8.270 nan 0.000 0.510 453 G N -0.049 108.633 108.800 -0.198 0.000 2.159 453 G HA2 -0.247 3.709 3.960 -0.006 0.000 0.256 453 G HA3 -0.247 3.709 3.960 -0.006 0.000 0.256 453 G C 0.340 175.185 174.900 -0.091 0.000 0.977 453 G CA -0.170 44.827 45.100 -0.171 0.000 0.652 453 G HN 0.535 nan 8.290 nan 0.000 0.531 454 G N -0.733 108.034 108.800 -0.054 0.000 2.537 454 G HA2 0.511 4.467 3.960 -0.006 0.000 0.297 454 G HA3 0.511 4.467 3.960 -0.006 0.000 0.297 454 G C -0.648 174.280 174.900 0.047 0.000 1.310 454 G CA 0.283 45.384 45.100 0.001 0.000 1.027 454 G HN 0.385 nan 8.290 nan 0.000 0.505 455 D N -0.753 119.679 120.400 0.055 0.000 2.359 455 D HA 0.475 5.112 4.640 -0.006 0.000 0.230 455 D C 0.677 177.025 176.300 0.080 0.000 1.118 455 D CA -0.280 53.764 54.000 0.074 0.000 0.844 455 D CB 1.122 41.951 40.800 0.048 0.000 1.059 455 D HN 0.344 nan 8.370 nan 0.000 0.493 456 A N 2.985 125.870 122.820 0.107 0.000 2.460 456 A HA 0.100 4.417 4.320 -0.006 0.000 0.258 456 A C 1.747 179.360 177.584 0.049 0.000 1.300 456 A CA 0.339 52.429 52.037 0.087 0.000 0.913 456 A CB -0.518 18.551 19.000 0.115 0.000 1.031 456 A HN 0.629 nan 8.150 nan 0.000 0.512 457 T N -3.126 111.452 114.554 0.039 0.000 2.881 457 T HA -0.069 4.277 4.350 -0.006 0.000 0.270 457 T C 1.872 176.580 174.700 0.014 0.000 1.068 457 T CA 1.578 63.686 62.100 0.014 0.000 1.131 457 T CB -0.544 68.331 68.868 0.012 0.000 0.871 457 T HN 0.350 nan 8.240 nan 0.000 0.479 458 G N 1.741 110.561 108.800 0.033 0.000 2.433 458 G HA2 -0.191 3.766 3.960 -0.006 0.000 0.216 458 G HA3 -0.191 3.766 3.960 -0.006 0.000 0.216 458 G C 1.385 176.321 174.900 0.059 0.000 1.186 458 G CA 0.948 46.073 45.100 0.042 0.000 0.779 458 G HN 0.459 nan 8.290 nan 0.000 0.543 459 D N 0.446 120.906 120.400 0.100 0.000 2.178 459 D HA -0.050 4.586 4.640 -0.006 0.000 0.202 459 D C 2.553 178.894 176.300 0.069 0.000 0.974 459 D CA 0.257 54.367 54.000 0.183 0.000 0.841 459 D CB 0.012 40.947 40.800 0.224 0.000 0.953 459 D HN 0.171 nan 8.370 nan 0.000 0.478 460 I N 1.537 122.113 120.570 0.009 0.000 2.202 460 I HA -0.179 3.988 4.170 -0.006 0.000 0.242 460 I C 1.779 177.853 176.117 -0.072 0.000 1.091 460 I CA 0.943 62.212 61.300 -0.052 0.000 1.368 460 I CB -0.863 37.096 38.000 -0.068 0.000 1.058 460 I HN -0.013 nan 8.210 nan 0.000 0.410 461 N N 0.698 119.365 118.700 -0.055 0.000 2.520 461 N HA -0.178 4.558 4.740 -0.006 0.000 0.185 461 N C 1.709 177.163 175.510 -0.093 0.000 1.068 461 N CA 0.572 53.583 53.050 -0.065 0.000 0.911 461 N CB -0.041 38.420 38.487 -0.043 0.000 0.961 461 N HN 0.344 nan 8.380 nan 0.000 0.446 462 E N 0.991 121.116 120.200 -0.124 0.000 2.106 462 E HA 0.013 4.359 4.350 -0.006 0.000 0.192 462 E C 1.921 178.357 176.600 -0.274 0.000 0.984 462 E CA 0.739 56.998 56.400 -0.235 0.000 0.806 462 E CB -0.129 29.324 29.700 -0.411 0.000 0.750 462 E HN 0.303 nan 8.360 nan 0.000 0.458 463 L N -0.339 120.744 121.223 -0.233 0.000 2.179 463 L HA 0.016 4.352 4.340 -0.006 0.000 0.208 463 L C 2.489 179.288 176.870 -0.117 0.000 1.096 463 L CA 0.792 55.530 54.840 -0.170 0.000 0.779 463 L CB -0.246 41.739 42.059 -0.122 0.000 0.922 463 L HN 0.050 nan 8.230 nan 0.000 0.443 464 R N 0.183 120.618 120.500 -0.109 0.000 2.115 464 R HA -0.097 4.240 4.340 -0.006 0.000 0.226 464 R C 2.210 178.462 176.300 -0.079 0.000 1.100 464 R CA 0.857 56.903 56.100 -0.091 0.000 0.980 464 R CB -0.072 30.177 30.300 -0.085 0.000 0.875 464 R HN 0.330 nan 8.270 nan 0.000 0.445 465 K N 0.289 120.640 120.400 -0.081 0.000 2.062 465 K HA -0.076 4.241 4.320 -0.006 0.000 0.205 465 K C 2.186 178.751 176.600 -0.058 0.000 1.051 465 K CA 0.591 56.839 56.287 -0.065 0.000 0.941 465 K CB -0.083 32.378 32.500 -0.064 0.000 0.719 465 K HN -0.000 nan 8.250 nan 0.000 0.440 466 R N 1.350 121.809 120.500 -0.069 0.000 2.096 466 R HA -0.080 4.257 4.340 -0.006 0.000 0.235 466 R C 1.476 177.766 176.300 -0.016 0.000 1.127 466 R CA 1.660 57.735 56.100 -0.040 0.000 0.968 466 R CB -0.226 30.048 30.300 -0.043 0.000 0.861 466 R HN 0.148 nan 8.270 nan 0.000 0.440 467 A N 0.957 123.751 122.820 -0.044 0.000 2.302 467 A HA 0.090 4.406 4.320 -0.006 0.000 0.219 467 A C 0.001 177.552 177.584 -0.055 0.000 1.243 467 A CA -0.029 51.969 52.037 -0.065 0.000 0.856 467 A CB -0.217 18.696 19.000 -0.145 0.000 0.893 467 A HN 0.526 nan 8.150 nan 0.000 0.491 468 N N -0.782 117.893 118.700 -0.042 0.000 2.725 468 N HA -0.159 4.578 4.740 -0.006 0.000 0.251 468 N C -0.388 175.095 175.510 -0.045 0.000 1.031 468 N CA 0.955 53.983 53.050 -0.037 0.000 0.720 468 N CB -2.218 36.253 38.487 -0.026 0.000 0.930 468 N HN 0.527 nan 8.380 nan 0.000 0.543 469 C N 0.435 119.703 119.300 -0.053 0.000 2.637 469 C HA 0.155 4.611 4.460 -0.006 0.000 0.418 469 C C 2.431 177.392 174.990 -0.049 0.000 1.319 469 C CA 0.084 59.069 59.018 -0.056 0.000 1.949 469 C CB 0.426 28.128 27.740 -0.063 0.000 2.639 469 C HN 0.581 nan 8.230 nan 0.000 0.594 470 T N 0.163 114.687 114.554 -0.050 0.000 3.023 470 T HA -0.059 4.288 4.350 -0.006 0.000 0.266 470 T C 0.766 175.440 174.700 -0.043 0.000 1.093 470 T CA 0.564 62.639 62.100 -0.042 0.000 1.129 470 T CB 0.149 68.994 68.868 -0.039 0.000 0.899 470 T HN 0.732 nan 8.240 nan 0.000 0.491 471 R N 1.251 121.719 120.500 -0.052 0.000 2.294 471 R HA 0.408 4.745 4.340 -0.006 0.000 0.319 471 R C -0.878 175.390 176.300 -0.054 0.000 0.984 471 R CA -0.685 55.383 56.100 -0.052 0.000 0.861 471 R CB 0.518 30.782 30.300 -0.062 0.000 1.104 471 R HN -0.036 nan 8.270 nan 0.000 0.451 472 K N 2.937 123.309 120.400 -0.046 0.000 2.203 472 K HA 0.310 4.627 4.320 -0.006 0.000 0.251 472 K C -0.778 175.795 176.600 -0.044 0.000 0.944 472 K CA -0.866 55.394 56.287 -0.046 0.000 0.829 472 K CB 2.260 34.738 32.500 -0.036 0.000 1.125 472 K HN 0.344 nan 8.250 nan 0.000 0.430 473 V N 3.991 123.877 119.914 -0.048 0.000 2.488 473 V HA 0.032 4.149 4.120 -0.006 0.000 0.277 473 V C 1.250 177.326 176.094 -0.029 0.000 1.046 473 V CA -0.092 62.180 62.300 -0.046 0.000 0.986 473 V CB 1.197 32.985 31.823 -0.059 0.000 0.989 473 V HN 0.597 nan 8.190 nan 0.000 0.475 474 Q N 2.365 122.151 119.800 -0.022 0.000 2.259 474 Q HA 0.105 4.442 4.340 -0.006 0.000 0.201 474 Q C 0.832 176.832 176.000 -0.001 0.000 0.938 474 Q CA 0.769 56.566 55.803 -0.010 0.000 0.872 474 Q CB 0.457 29.190 28.738 -0.008 0.000 0.971 474 Q HN 0.899 nan 8.270 nan 0.000 0.494 475 T N -2.028 112.523 114.554 -0.004 0.000 2.921 475 T HA 0.586 4.932 4.350 -0.006 0.000 0.297 475 T C -0.363 174.333 174.700 -0.007 0.000 1.013 475 T CA -0.745 61.363 62.100 0.013 0.000 0.990 475 T CB 2.080 70.964 68.868 0.026 0.000 1.023 475 T HN -0.183 nan 8.240 nan 0.000 0.447 476 V N 4.092 124.007 119.914 0.002 0.000 2.498 476 V HA 0.679 4.795 4.120 -0.006 0.000 0.279 476 V C 0.954 176.958 176.094 -0.150 0.000 1.048 476 V CA -0.146 62.094 62.300 -0.101 0.000 0.967 476 V CB 1.115 32.873 31.823 -0.109 0.000 0.988 476 V HN 1.259 nan 8.190 nan 0.000 0.473 477 T N 0.035 114.415 114.554 -0.290 0.000 2.887 477 T HA 0.403 4.749 4.350 -0.006 0.000 0.292 477 T C 0.745 175.186 174.700 -0.431 0.000 1.087 477 T CA -0.481 61.477 62.100 -0.236 0.000 1.009 477 T CB 1.908 70.750 68.868 -0.044 0.000 1.203 477 T HN 0.610 nan 8.240 nan 0.000 0.518 478 E N -0.091 120.003 120.200 -0.176 0.000 2.085 478 E HA -0.262 4.085 4.350 -0.006 0.000 0.194 478 E C 1.904 178.561 176.600 0.096 0.000 0.994 478 E CA 1.488 57.905 56.400 0.030 0.000 0.801 478 E CB -0.019 29.830 29.700 0.249 0.000 0.743 478 E HN 0.666 nan 8.360 nan 0.000 0.453 479 Q N 0.784 120.586 119.800 0.003 0.000 2.119 479 Q HA -0.198 4.138 4.340 -0.006 0.000 0.201 479 Q C 1.800 177.731 176.000 -0.115 0.000 0.972 479 Q CA 1.884 57.647 55.803 -0.067 0.000 0.847 479 Q CB -0.121 28.567 28.738 -0.082 0.000 0.903 479 Q HN 0.182 nan 8.270 nan 0.000 0.433 480 E N -0.263 119.864 120.200 -0.121 0.000 2.077 480 E HA -0.152 4.195 4.350 -0.006 0.000 0.193 480 E C 1.730 178.247 176.600 -0.138 0.000 0.989 480 E CA 1.257 57.574 56.400 -0.138 0.000 0.800 480 E CB -0.342 29.271 29.700 -0.145 0.000 0.746 480 E HN 0.469 nan 8.360 nan 0.000 0.452 481 L N -0.274 120.878 121.223 -0.120 0.000 1.976 481 L HA -0.158 4.178 4.340 -0.006 0.000 0.209 481 L C 2.462 179.344 176.870 0.020 0.000 1.071 481 L CA 1.091 55.914 54.840 -0.029 0.000 0.746 481 L CB -0.464 41.683 42.059 0.147 0.000 0.890 481 L HN 0.253 nan 8.230 nan 0.000 0.432 482 I N 0.223 120.699 120.570 -0.157 0.000 2.361 482 I HA -0.289 3.878 4.170 -0.006 0.000 0.251 482 I C 1.787 177.821 176.117 -0.138 0.000 1.133 482 I CA 1.605 62.677 61.300 -0.379 0.000 1.413 482 I CB -0.387 37.177 38.000 -0.727 0.000 1.073 482 I HN 0.210 nan 8.210 nan 0.000 0.424 483 D N -0.172 120.137 120.400 -0.152 0.000 2.183 483 D HA -0.155 4.481 4.640 -0.006 0.000 0.203 483 D C 2.090 178.309 176.300 -0.134 0.000 0.969 483 D CA 0.781 54.687 54.000 -0.156 0.000 0.842 483 D CB -0.029 40.657 40.800 -0.189 0.000 0.957 483 D HN 0.324 nan 8.370 nan 0.000 0.484 484 E N -0.510 119.619 120.200 -0.118 0.000 2.107 484 E HA -0.104 4.242 4.350 -0.006 0.000 0.191 484 E C 1.731 178.313 176.600 -0.030 0.000 0.982 484 E CA 0.831 57.151 56.400 -0.133 0.000 0.809 484 E CB -0.312 29.274 29.700 -0.189 0.000 0.756 484 E HN 0.372 nan 8.360 nan 0.000 0.459 485 W N 0.368 121.661 121.300 -0.012 0.000 2.342 485 W HA -0.140 4.517 4.660 -0.006 0.000 0.297 485 W C 2.306 178.913 176.519 0.147 0.000 1.213 485 W CA 1.308 58.707 57.345 0.090 0.000 1.251 485 W CB -0.207 29.237 29.460 -0.027 0.000 1.136 485 W HN 0.170 nan 8.180 nan 0.000 0.526 486 A N 0.268 123.244 122.820 0.260 0.000 1.872 486 A HA -0.127 4.189 4.320 -0.006 0.000 0.214 486 A C 1.907 179.618 177.584 0.211 0.000 1.187 486 A CA 1.362 53.519 52.037 0.199 0.000 0.614 486 A CB -0.694 18.327 19.000 0.034 0.000 0.826 486 A HN 0.237 nan 8.150 nan 0.000 0.442 487 R N -0.660 119.827 120.500 -0.022 0.000 2.091 487 R HA -0.170 4.167 4.340 -0.006 0.000 0.238 487 R C 2.261 178.728 176.300 0.279 0.000 1.136 487 R CA 1.683 57.723 56.100 -0.100 0.000 0.959 487 R CB -0.213 29.885 30.300 -0.337 0.000 0.856 487 R HN 0.598 nan 8.270 nan 0.000 0.437 488 E N 0.050 120.381 120.200 0.218 0.000 2.028 488 E HA -0.085 4.261 4.350 -0.006 0.000 0.190 488 E C 0.648 177.338 176.600 0.150 0.000 0.984 488 E CA 1.309 57.812 56.400 0.172 0.000 0.800 488 E CB 0.065 29.819 29.700 0.090 0.000 0.758 488 E HN 0.220 nan 8.360 nan 0.000 0.448 489 F N 0.224 120.391 119.950 0.361 0.000 2.647 489 F HA 0.202 4.726 4.527 -0.004 0.000 0.300 489 F C -0.345 175.599 175.800 0.239 0.000 1.106 489 F CA -0.798 57.383 58.000 0.303 0.000 1.313 489 F CB -0.383 38.831 39.000 0.355 0.000 1.007 489 F HN -0.034 nan 8.300 nan 0.000 0.536 490 Y N -0.778 119.718 120.300 0.326 0.000 2.712 490 Y HA 0.217 4.763 4.550 -0.007 0.000 0.333 490 Y C 0.823 176.912 175.900 0.316 0.000 1.225 490 Y CA -1.366 56.893 58.100 0.265 0.000 1.499 490 Y CB 0.155 38.752 38.460 0.227 0.000 1.288 490 Y HN 0.169 nan 8.280 nan 0.000 0.575 491 L N 2.382 123.795 121.223 0.317 0.000 3.717 491 L HA -0.275 4.062 4.340 -0.006 0.000 0.411 491 L C 0.064 177.335 176.870 0.668 0.000 1.233 491 L CA 1.031 56.146 54.840 0.459 0.000 0.917 491 L CB -1.244 41.155 42.059 0.568 0.000 1.902 491 L HN 0.910 nan 8.230 nan 0.000 0.894 492 E N -0.451 120.044 120.200 0.491 0.000 2.758 492 E HA 0.255 4.601 4.350 -0.006 0.000 0.215 492 E C 1.269 178.141 176.600 0.454 0.000 0.985 492 E CA 0.429 57.240 56.400 0.685 0.000 1.102 492 E CB 0.902 31.030 29.700 0.714 0.000 1.042 492 E HN 0.581 nan 8.360 nan 0.000 0.480 493 G N 3.047 111.885 108.800 0.062 0.000 2.246 493 G HA2 -0.340 3.616 3.960 -0.006 0.000 0.273 493 G HA3 -0.340 3.616 3.960 -0.006 0.000 0.273 493 G C 0.668 175.546 174.900 -0.036 0.000 1.055 493 G CA 0.990 45.971 45.100 -0.198 0.000 0.851 493 G HN 0.446 nan 8.290 nan 0.000 0.500 494 R N -2.052 118.440 120.500 -0.013 0.000 2.582 494 R HA 0.388 4.725 4.340 -0.006 0.000 0.285 494 R C 1.843 178.098 176.300 -0.074 0.000 0.940 494 R CA 0.406 56.500 56.100 -0.010 0.000 1.072 494 R CB -0.091 30.192 30.300 -0.029 0.000 1.527 494 R HN 0.106 nan 8.270 nan 0.000 0.538 495 R N 2.689 123.151 120.500 -0.063 0.000 2.168 495 R HA -0.174 4.163 4.340 -0.006 0.000 0.242 495 R C 2.152 178.371 176.300 -0.135 0.000 1.123 495 R CA 2.633 58.685 56.100 -0.079 0.000 0.928 495 R CB -0.724 29.539 30.300 -0.062 0.000 0.873 495 R HN 0.377 nan 8.270 nan 0.000 0.434 496 R N -0.431 119.964 120.500 -0.175 0.000 2.133 496 R HA -0.204 4.132 4.340 -0.006 0.000 0.245 496 R C 2.344 178.458 176.300 -0.311 0.000 1.137 496 R CA 2.383 58.269 56.100 -0.358 0.000 0.947 496 R CB -0.910 29.117 30.300 -0.455 0.000 0.865 496 R HN 0.388 nan 8.270 nan 0.000 0.437 497 S N 0.203 115.788 115.700 -0.193 0.000 2.374 497 S HA -0.183 4.283 4.470 -0.006 0.000 0.227 497 S C 1.407 175.953 174.600 -0.089 0.000 1.037 497 S CA 1.927 60.070 58.200 -0.096 0.000 1.024 497 S CB -0.357 62.861 63.200 0.030 0.000 0.861 497 S HN 0.465 nan 8.310 nan 0.000 0.456 498 D N 0.921 121.216 120.400 -0.176 0.000 2.123 498 D HA -0.015 4.621 4.640 -0.006 0.000 0.200 498 D C 2.060 178.343 176.300 -0.028 0.000 0.976 498 D CA 0.880 54.742 54.000 -0.231 0.000 0.831 498 D CB -0.382 40.084 40.800 -0.557 0.000 0.974 498 D HN 0.398 nan 8.370 nan 0.000 0.469 499 L N 0.713 121.926 121.223 -0.018 0.000 2.042 499 L HA -0.158 4.178 4.340 -0.006 0.000 0.210 499 L C 2.617 179.653 176.870 0.277 0.000 1.076 499 L CA 0.646 55.584 54.840 0.163 0.000 0.749 499 L CB -0.386 41.828 42.059 0.258 0.000 0.893 499 L HN -0.070 nan 8.230 nan 0.000 0.432 500 V N -0.176 119.839 119.914 0.168 0.000 2.295 500 V HA -0.310 3.806 4.120 -0.006 0.000 0.246 500 V C 2.660 178.866 176.094 0.186 0.000 1.049 500 V CA 1.953 64.367 62.300 0.191 0.000 1.024 500 V CB -0.634 31.233 31.823 0.074 0.000 0.648 500 V HN 0.453 nan 8.190 nan 0.000 0.447 501 R N -0.755 119.840 120.500 0.159 0.000 2.127 501 R HA -0.166 4.170 4.340 -0.006 0.000 0.238 501 R C 1.851 178.256 176.300 0.174 0.000 1.134 501 R CA 1.798 57.978 56.100 0.133 0.000 0.975 501 R CB -0.215 30.154 30.300 0.115 0.000 0.865 501 R HN 0.456 nan 8.270 nan 0.000 0.447 502 F N 0.169 120.166 119.950 0.078 0.000 2.773 502 F HA 0.273 4.797 4.527 -0.005 0.000 0.304 502 F C 1.381 177.263 175.800 0.136 0.000 1.129 502 F CA 0.687 58.754 58.000 0.112 0.000 1.378 502 F CB 0.414 39.483 39.000 0.115 0.000 1.095 502 F HN 0.260 nan 8.300 nan 0.000 0.565 503 G N 0.793 109.761 108.800 0.281 0.000 2.305 503 G HA2 -0.341 3.615 3.960 -0.006 0.000 0.287 503 G HA3 -0.341 3.615 3.960 -0.006 0.000 0.287 503 G C 0.806 175.867 174.900 0.269 0.000 1.036 503 G CA 0.731 45.967 45.100 0.227 0.000 0.887 503 G HN 0.442 nan 8.290 nan 0.000 0.505 504 M N -1.677 118.138 119.600 0.359 0.000 2.292 504 M HA 0.325 4.801 4.480 -0.006 0.000 0.286 504 M C 1.747 178.328 176.300 0.468 0.000 1.002 504 M CA -0.246 55.304 55.300 0.417 0.000 1.029 504 M CB 0.255 33.173 32.600 0.531 0.000 1.537 504 M HN 0.187 nan 8.290 nan 0.000 0.543 505 F N 1.882 121.999 119.950 0.278 0.000 2.186 505 F HA -0.137 4.386 4.527 -0.006 0.000 0.299 505 F C 2.339 178.248 175.800 0.181 0.000 1.090 505 F CA 2.103 60.284 58.000 0.301 0.000 1.307 505 F CB -0.008 39.119 39.000 0.211 0.000 1.019 505 F HN 0.167 nan 8.300 nan 0.000 0.489 506 T N -3.898 110.602 114.554 -0.089 0.000 2.955 506 T HA 0.174 4.520 4.350 -0.006 0.000 0.251 506 T C 1.106 175.680 174.700 -0.210 0.000 1.002 506 T CA 0.395 62.320 62.100 -0.291 0.000 0.970 506 T CB -1.006 67.760 68.868 -0.170 0.000 1.091 506 T HN 0.259 nan 8.240 nan 0.000 0.495 507 T N 0.596 115.104 114.554 -0.076 0.000 2.732 507 T HA 0.293 4.639 4.350 -0.006 0.000 0.287 507 T C 0.914 175.565 174.700 -0.082 0.000 0.993 507 T CA -0.556 61.510 62.100 -0.056 0.000 0.966 507 T CB 0.342 69.225 68.868 0.025 0.000 1.047 507 T HN -0.001 nan 8.240 nan 0.000 0.527 508 N N -0.450 118.218 118.700 -0.053 0.000 2.461 508 N HA 0.022 4.759 4.740 -0.006 0.000 0.188 508 N C 1.573 177.098 175.510 0.025 0.000 1.134 508 N CA 0.119 53.139 53.050 -0.051 0.000 0.878 508 N CB -0.131 38.326 38.487 -0.049 0.000 0.972 508 N HN 0.656 nan 8.380 nan 0.000 0.456 509 K N -0.252 120.194 120.400 0.077 0.000 2.152 509 K HA -0.134 4.182 4.320 -0.006 0.000 0.206 509 K C -0.030 176.710 176.600 0.233 0.000 1.048 509 K CA 1.060 57.429 56.287 0.138 0.000 0.933 509 K CB 0.175 32.773 32.500 0.163 0.000 0.721 509 K HN 0.233 nan 8.250 nan 0.000 0.447 510 Y N 0.465 120.814 120.300 0.082 0.000 2.315 510 Y HA 0.308 4.855 4.550 -0.006 0.000 0.324 510 Y C -1.716 174.227 175.900 0.071 0.000 1.062 510 Y CA -1.357 56.831 58.100 0.145 0.000 1.159 510 Y CB 0.971 39.596 38.460 0.275 0.000 1.145 510 Y HN -0.209 nan 8.280 nan 0.000 0.442 511 L N 6.590 127.900 121.223 0.145 0.000 2.322 511 L HA 0.498 4.835 4.340 -0.006 0.000 0.281 511 L C -1.114 175.682 176.870 -0.123 0.000 1.014 511 L CA -0.734 53.952 54.840 -0.257 0.000 0.815 511 L CB 1.216 43.161 42.059 -0.190 0.000 1.247 511 L HN 0.683 nan 8.230 nan 0.000 0.421 512 W N 1.533 122.657 121.300 -0.293 0.000 2.929 512 W HA 0.488 5.145 4.660 -0.005 0.000 0.345 512 W C -0.587 175.846 176.519 -0.143 0.000 1.151 512 W CA -1.150 56.078 57.345 -0.195 0.000 1.111 512 W CB 0.236 29.521 29.460 -0.291 0.000 1.449 512 W HN 0.489 nan 8.180 nan 0.000 0.572 513 D N 0.126 120.625 120.400 0.165 0.000 2.493 513 D HA -0.136 4.501 4.640 -0.006 0.000 0.240 513 D C -0.057 176.311 176.300 0.114 0.000 1.142 513 D CA 0.214 54.193 54.000 -0.036 0.000 0.872 513 D CB 0.131 40.935 40.800 0.008 0.000 1.173 513 D HN 0.851 nan 8.370 nan 0.000 0.467 514 W N -0.151 121.151 121.300 0.002 0.000 3.160 514 W HA -0.242 4.414 4.660 -0.007 0.000 0.299 514 W C 0.591 177.047 176.519 -0.105 0.000 1.141 514 W CA 0.591 57.926 57.345 -0.016 0.000 0.612 514 W CB -1.504 27.996 29.460 0.068 0.000 2.186 514 W HN 0.487 nan 8.180 nan 0.000 1.364 515 K N 1.474 121.729 120.400 -0.243 0.000 2.412 515 K HA 0.388 4.704 4.320 -0.006 0.000 0.281 515 K C 1.346 177.701 176.600 -0.407 0.000 1.027 515 K CA 0.909 56.832 56.287 -0.607 0.000 0.989 515 K CB 0.366 31.874 32.500 -1.654 0.000 0.935 515 K HN 0.416 nan 8.250 nan 0.000 0.475 516 G N 2.934 111.533 108.800 -0.336 0.000 2.203 516 G HA2 -0.271 3.685 3.960 -0.006 0.000 0.263 516 G HA3 -0.271 3.685 3.960 -0.006 0.000 0.263 516 G C 0.772 175.574 174.900 -0.163 0.000 1.012 516 G CA 0.476 45.385 45.100 -0.318 0.000 0.749 516 G HN 1.516 nan 8.290 nan 0.000 0.512 517 G N -1.899 106.889 108.800 -0.019 0.000 2.184 517 G HA2 0.155 4.112 3.960 -0.006 0.000 0.264 517 G HA3 0.155 4.112 3.960 -0.006 0.000 0.264 517 G C 0.719 175.750 174.900 0.218 0.000 0.975 517 G CA 1.295 46.470 45.100 0.126 0.000 0.642 517 G HN 2.339 nan 8.290 nan 0.000 0.536 518 A N 0.024 122.862 122.820 0.030 0.000 2.289 518 A HA 0.774 5.090 4.320 -0.006 0.000 0.298 518 A C 1.283 178.635 177.584 -0.387 0.000 1.208 518 A CA 0.753 52.726 52.037 -0.106 0.000 0.845 518 A CB 0.618 19.506 19.000 -0.187 0.000 1.125 518 A HN 0.976 nan 8.150 nan 0.000 0.517 519 M N 2.522 121.714 119.600 -0.681 0.000 2.147 519 M HA -0.249 4.227 4.480 -0.006 0.000 0.253 519 M C 0.565 176.257 176.300 -1.013 0.000 1.075 519 M CA 2.286 56.729 55.300 -1.428 0.000 1.085 519 M CB -0.128 32.031 32.600 -0.736 0.000 1.305 519 M HN 0.780 nan 8.290 nan 0.000 0.409 520 N N 0.455 118.831 118.700 -0.541 0.000 2.235 520 N HA 0.254 4.990 4.740 -0.006 0.000 0.209 520 N C 0.085 175.402 175.510 -0.322 0.000 1.122 520 N CA 0.910 53.738 53.050 -0.370 0.000 0.845 520 N CB 0.736 39.078 38.487 -0.241 0.000 1.004 520 N HN 0.620 nan 8.380 nan 0.000 0.499 521 G N -0.026 108.548 108.800 -0.377 0.000 2.705 521 G HA2 -0.115 3.842 3.960 -0.006 0.000 0.686 521 G HA3 -0.115 3.842 3.960 -0.006 0.000 0.686 521 G C -0.689 174.004 174.900 -0.345 0.000 1.285 521 G CA -0.246 44.608 45.100 -0.411 0.000 0.800 521 G HN 0.257 nan 8.290 nan 0.000 0.611 522 T N -0.551 113.769 114.554 -0.390 0.000 2.786 522 T HA 0.792 5.139 4.350 -0.006 0.000 0.316 522 T C 0.561 175.044 174.700 -0.362 0.000 1.503 522 T CA 0.850 62.766 62.100 -0.306 0.000 1.019 522 T CB 1.040 69.769 68.868 -0.232 0.000 1.415 522 T HN 2.285 nan 8.240 nan 0.000 0.496 523 S N 0.918 116.448 115.700 -0.283 0.000 2.645 523 S HA 0.828 5.294 4.470 -0.006 0.000 0.266 523 S C 0.232 174.660 174.600 -0.287 0.000 1.258 523 S CA -0.021 58.007 58.200 -0.287 0.000 0.990 523 S CB 0.911 63.993 63.200 -0.196 0.000 0.967 523 S HN 1.411 nan 8.310 nan 0.000 0.556 524 V N -2.982 116.750 119.914 -0.302 0.000 3.181 524 V HA 0.917 5.033 4.120 -0.006 0.000 0.308 524 V C 0.074 176.024 176.094 -0.240 0.000 1.214 524 V CA -1.191 60.929 62.300 -0.299 0.000 1.053 524 V CB 0.839 32.387 31.823 -0.460 0.000 1.069 524 V HN 1.435 nan 8.190 nan 0.000 0.441 525 A N 1.370 124.041 122.820 -0.248 0.000 2.567 525 A HA 0.384 4.701 4.320 -0.006 0.000 0.240 525 A C 1.589 178.948 177.584 -0.375 0.000 1.053 525 A CA 0.576 52.395 52.037 -0.363 0.000 0.755 525 A CB -0.016 18.561 19.000 -0.706 0.000 0.978 525 A HN 2.100 nan 8.150 nan 0.000 0.507 526 S N 1.963 117.544 115.700 -0.197 0.000 2.465 526 S HA -0.257 4.210 4.470 -0.006 0.000 0.241 526 S C 1.380 175.957 174.600 -0.039 0.000 1.000 526 S CA 1.693 59.847 58.200 -0.076 0.000 0.964 526 S CB -0.856 62.343 63.200 -0.002 0.000 0.763 526 S HN 1.182 nan 8.310 nan 0.000 0.512 527 Y N -0.723 119.518 120.300 -0.100 0.000 2.616 527 Y HA 0.272 4.819 4.550 -0.006 0.000 0.296 527 Y C 1.439 177.274 175.900 -0.108 0.000 1.154 527 Y CA -0.495 57.514 58.100 -0.151 0.000 1.325 527 Y CB -1.052 37.195 38.460 -0.355 0.000 1.007 527 Y HN 0.174 nan 8.280 nan 0.000 0.542 528 Y N 1.271 121.420 120.300 -0.252 0.000 2.578 528 Y HA -0.001 4.546 4.550 -0.006 0.000 0.297 528 Y C 1.472 177.534 175.900 0.270 0.000 1.176 528 Y CA 0.193 58.275 58.100 -0.031 0.000 1.315 528 Y CB -0.441 37.767 38.460 -0.420 0.000 1.031 528 Y HN 0.314 nan 8.280 nan 0.000 0.524 529 N N 0.411 119.333 118.700 0.370 0.000 2.550 529 N HA -0.063 4.674 4.740 -0.006 0.000 0.186 529 N C -0.038 175.638 175.510 0.278 0.000 1.110 529 N CA 0.881 54.162 53.050 0.385 0.000 0.912 529 N CB 0.159 38.814 38.487 0.281 0.000 0.968 529 N HN 0.329 nan 8.380 nan 0.000 0.448 530 K N -0.248 120.346 120.400 0.323 0.000 2.426 530 K HA 0.283 4.599 4.320 -0.006 0.000 0.251 530 K C -1.095 175.699 176.600 0.324 0.000 0.941 530 K CA -0.647 55.800 56.287 0.267 0.000 0.808 530 K CB 1.757 34.441 32.500 0.306 0.000 1.265 530 K HN -0.157 nan 8.250 nan 0.000 0.432 531 Y N 2.195 122.529 120.300 0.057 0.000 2.300 531 Y HA 0.164 4.710 4.550 -0.006 0.000 0.328 531 Y C -1.784 174.110 175.900 -0.010 0.000 1.270 531 Y CA -1.421 56.639 58.100 -0.066 0.000 1.352 531 Y CB 0.528 38.567 38.460 -0.702 0.000 1.286 531 Y HN 0.393 nan 8.280 nan 0.000 0.536 532 P HA 0.120 nan 4.420 nan 0.000 0.281 532 P C -0.747 176.550 177.300 -0.005 0.000 1.249 532 P CA -0.219 62.598 63.100 -0.472 0.000 0.810 532 P CB 1.153 32.270 31.700 -0.972 0.000 1.008 533 I N 3.858 124.376 120.570 -0.087 0.000 2.598 533 I HA 0.068 4.234 4.170 -0.006 0.000 0.284 533 I C -1.607 174.303 176.117 -0.346 0.000 1.140 533 I CA -2.183 58.948 61.300 -0.282 0.000 1.420 533 I CB -0.360 37.500 38.000 -0.233 0.000 1.387 533 I HN 0.216 nan 8.210 nan 0.000 0.553 534 P HA -0.072 nan 4.420 nan 0.000 0.264 534 P C 1.024 178.173 177.300 -0.251 0.000 1.183 534 P CA 0.249 63.143 63.100 -0.343 0.000 0.763 534 P CB 1.226 32.684 31.700 -0.403 0.000 0.807 535 V N 3.401 123.229 119.914 -0.143 0.000 2.469 535 V HA -0.269 3.847 4.120 -0.006 0.000 0.251 535 V C 2.447 178.488 176.094 -0.089 0.000 1.064 535 V CA 2.945 65.188 62.300 -0.095 0.000 1.066 535 V CB -1.131 30.663 31.823 -0.049 0.000 0.667 535 V HN 0.769 nan 8.190 nan 0.000 0.461 536 S N -0.795 114.851 115.700 -0.091 0.000 2.399 536 S HA -0.251 4.216 4.470 -0.006 0.000 0.231 536 S C 1.759 176.322 174.600 -0.062 0.000 1.022 536 S CA 1.816 59.981 58.200 -0.059 0.000 0.983 536 S CB -0.610 62.569 63.200 -0.035 0.000 0.803 536 S HN 0.737 nan 8.310 nan 0.000 0.480 537 D N 0.691 121.021 120.400 -0.117 0.000 2.249 537 D HA 0.114 4.750 4.640 -0.006 0.000 0.205 537 D C 1.762 178.016 176.300 -0.078 0.000 0.962 537 D CA 0.328 54.278 54.000 -0.084 0.000 0.860 537 D CB -0.134 40.594 40.800 -0.121 0.000 0.955 537 D HN 0.284 nan 8.370 nan 0.000 0.505 538 I N 1.084 121.591 120.570 -0.105 0.000 2.179 538 I HA -0.211 3.956 4.170 -0.006 0.000 0.242 538 I C 1.700 177.790 176.117 -0.044 0.000 1.088 538 I CA 1.058 62.315 61.300 -0.072 0.000 1.357 538 I CB -1.003 36.954 38.000 -0.072 0.000 1.051 538 I HN 0.129 nan 8.210 nan 0.000 0.409 539 N N 1.101 119.777 118.700 -0.040 0.000 2.188 539 N HA -0.138 4.599 4.740 -0.006 0.000 0.184 539 N C 1.524 177.022 175.510 -0.020 0.000 1.018 539 N CA 1.223 54.257 53.050 -0.026 0.000 0.858 539 N CB -0.611 37.862 38.487 -0.023 0.000 0.989 539 N HN 0.530 nan 8.380 nan 0.000 0.426 540 N N -0.021 118.668 118.700 -0.019 0.000 2.354 540 N HA -0.055 4.681 4.740 -0.006 0.000 0.179 540 N C -0.033 175.471 175.510 -0.011 0.000 1.021 540 N CA 0.332 53.375 53.050 -0.011 0.000 0.887 540 N CB 0.118 38.604 38.487 -0.002 0.000 0.974 540 N HN 0.070 nan 8.380 nan 0.000 0.437 541 N N 0.927 119.619 118.700 -0.012 0.000 2.573 541 N HA 0.087 4.824 4.740 -0.006 0.000 0.262 541 N C 0.272 175.772 175.510 -0.016 0.000 1.029 541 N CA -0.441 52.602 53.050 -0.012 0.000 0.882 541 N CB 0.760 39.245 38.487 -0.003 0.000 1.204 541 N HN 0.122 nan 8.380 nan 0.000 0.519 542 R N 2.452 122.943 120.500 -0.015 0.000 2.357 542 R HA 0.006 4.343 4.340 -0.006 0.000 0.202 542 R C -0.033 176.258 176.300 -0.014 0.000 1.047 542 R CA 0.939 57.030 56.100 -0.015 0.000 1.034 542 R CB -0.351 29.941 30.300 -0.013 0.000 0.875 542 R HN 0.453 nan 8.270 nan 0.000 0.473 543 N N -0.244 118.447 118.700 -0.014 0.000 2.446 543 N HA 0.057 4.793 4.740 -0.006 0.000 0.179 543 N C -0.133 175.368 175.510 -0.015 0.000 1.054 543 N CA 0.155 53.197 53.050 -0.013 0.000 0.905 543 N CB 0.172 38.652 38.487 -0.013 0.000 0.973 543 N HN 0.062 nan 8.380 nan 0.000 0.448 544 M N 1.138 120.729 119.600 -0.016 0.000 2.188 544 M HA 0.188 4.664 4.480 -0.006 0.000 0.357 544 M C -0.106 176.183 176.300 -0.019 0.000 1.204 544 M CA -0.438 54.851 55.300 -0.018 0.000 1.095 544 M CB 0.875 33.464 32.600 -0.019 0.000 1.604 544 M HN -0.075 nan 8.290 nan 0.000 0.464 545 S N 2.351 118.045 115.700 -0.010 0.000 2.437 545 S HA 0.511 4.977 4.470 -0.006 0.000 0.305 545 S C -0.342 174.261 174.600 0.005 0.000 1.109 545 S CA -0.898 57.300 58.200 -0.004 0.000 1.099 545 S CB 1.866 65.068 63.200 0.003 0.000 1.004 545 S HN 0.593 nan 8.310 nan 0.000 0.475 546 Q N 2.502 122.303 119.800 0.001 0.000 2.414 546 Q HA 0.155 4.492 4.340 -0.006 0.000 0.288 546 Q C -0.137 175.901 176.000 0.063 0.000 1.086 546 Q CA 0.691 56.502 55.803 0.015 0.000 0.943 546 Q CB 0.309 29.055 28.738 0.013 0.000 1.282 546 Q HN 0.764 nan 8.270 nan 0.000 0.438 547 N N 1.952 120.722 118.700 0.118 0.000 2.467 547 N HA 0.052 4.788 4.740 -0.006 0.000 0.262 547 N C -0.658 174.970 175.510 0.197 0.000 1.234 547 N CA -0.145 53.024 53.050 0.199 0.000 0.952 547 N CB 0.474 39.145 38.487 0.307 0.000 1.158 547 N HN 0.587 nan 8.380 nan 0.000 0.463 548 E N -0.256 120.019 120.200 0.124 0.000 2.413 548 E HA 0.129 4.476 4.350 -0.006 0.000 0.263 548 E C 0.827 177.285 176.600 -0.236 0.000 1.015 548 E CA 0.646 57.042 56.400 -0.006 0.000 0.916 548 E CB 0.356 30.069 29.700 0.021 0.000 0.947 548 E HN 0.803 nan 8.360 nan 0.000 0.440 549 G N 2.422 110.940 108.800 -0.470 0.000 2.336 549 G HA2 -0.307 3.650 3.960 -0.006 0.000 0.233 549 G HA3 -0.307 3.650 3.960 -0.006 0.000 0.233 549 G C -0.152 173.896 174.900 -1.419 0.000 1.053 549 G CA 0.037 44.391 45.100 -1.243 0.000 0.625 549 G HN 0.521 nan 8.290 nan 0.000 0.511 550 Y N 1.871 121.745 120.300 -0.710 0.000 2.300 550 Y HA 0.608 5.155 4.550 -0.006 0.000 0.328 550 Y C 1.215 176.979 175.900 -0.226 0.000 1.270 550 Y CA -0.392 57.469 58.100 -0.399 0.000 1.352 550 Y CB 0.676 39.033 38.460 -0.170 0.000 1.286 550 Y HN -0.032 nan 8.280 nan 0.000 0.536 551 K N 0.000 120.420 120.400 0.033 0.000 2.780 551 K HA 0.000 4.316 4.320 -0.006 0.000 0.191 551 K CA 0.000 56.291 56.287 0.007 0.000 0.838 551 K CB 0.000 32.506 32.500 0.010 0.000 1.064 551 K HN 0.000 nan 8.250 nan 0.000 0.543