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 2xq2_1_B DATA FIRST_RESID 12 DATA SEQUENCE ?????????? ??????XXXX XXXXXXXXXX XXXXXXXXXL PWWAVGASLI DATA SEQUENCE AANISAEQFI GMSGSGYSIG LAIASYEWMS AITLIIVGKY FLPIFIEKGI DATA SEQUENCE YTIPEFVEKR FNKKLKTILA VFWISLYIFV NLTSVLYLGG LALETILGIP DATA SEQUENCE LMYSILGLAL FALVYSIYXX XXXXVWTDVI QVFFLVLGGF MTTYMAVSFI DATA SEQUENCE GGTDGWFAXX SKMVDAAPGH FEMILDQSNP QYMNLPGIAV LIGGLWVANL DATA SEQUENCE YYWGFNQYII QRTLAAKSVS EAQKGIVFAA FLALIVPFLV VLPGIAAYVI DATA SEQUENCE TSDPQLMASL GDXXXXXXPS AANADKAYPW LTQFLXXXVK GVVFAALAAA DATA SEQUENCE IVSSLASMLN STATIFTMDI YKEYISPDSG DHKLVNVGRT AAVVALIIAA DATA SEQUENCE LIAPMLGGIG QCFQYIQEYT GLVSPGILAV FLLGLFWKKT TSKGAIIGVV DATA SEQUENCE ASIPFALFLK FMPLSMPFMD QMLYTLLFTM VVIAFTSLST SINDDDPKGI DATA SEQUENCE SVTSSMFVTD RSFNIAAYGI MIVLAVLYTL FWVNADAEIT LIIFGVMAGV DATA SEQUENCE IGTILLISYG IK 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 12 ? HA 0.000 nan 9999.000 nan 0.000 0.000 12 ? C 0.000 9999.000 9999.000 -0.000 0.000 0.000 12 ? CA 0.000 9998.990 9999.000 -0.014 0.000 0.000 12 ? CB 0.000 9998.990 9999.000 -0.024 0.000 0.000 52 P HA 0.091 nan 4.420 nan 0.000 0.276 52 P C 0.808 177.769 177.300 -0.564 0.000 1.244 52 P CA -0.427 62.345 63.100 -0.548 0.000 0.801 52 P CB 0.579 31.691 31.700 -0.980 0.000 1.006 53 W N 3.280 124.374 121.300 -0.343 0.000 2.302 53 W HA -0.209 4.448 4.660 -0.004 0.000 0.320 53 W C 1.839 178.278 176.519 -0.134 0.000 1.241 53 W CA 1.634 58.880 57.345 -0.165 0.000 1.264 53 W CB -2.083 27.336 29.460 -0.067 0.000 1.154 53 W HN 0.504 nan 8.180 nan 0.000 0.483 54 W N 0.950 121.613 121.300 -1.063 0.000 2.374 54 W HA 0.142 4.801 4.660 -0.003 0.000 0.288 54 W C 2.224 178.600 176.519 -0.239 0.000 1.218 54 W CA 1.508 58.224 57.345 -1.048 0.000 1.245 54 W CB -1.679 26.743 29.460 -1.730 0.000 1.126 54 W HN 0.008 nan 8.180 nan 0.000 0.545 55 A N 1.516 124.002 122.820 -0.555 0.000 1.897 55 A HA -0.013 4.304 4.320 -0.003 0.000 0.215 55 A C 2.298 179.849 177.584 -0.056 0.000 1.181 55 A CA 2.056 53.919 52.037 -0.289 0.000 0.620 55 A CB -0.949 17.690 19.000 -0.602 0.000 0.821 55 A HN 0.089 nan 8.150 nan 0.000 0.443 56 V N 0.090 119.969 119.914 -0.058 0.000 2.295 56 V HA -0.178 3.940 4.120 -0.003 0.000 0.246 56 V C 2.822 179.030 176.094 0.191 0.000 1.049 56 V CA 1.961 64.302 62.300 0.068 0.000 1.024 56 V CB -1.501 30.366 31.823 0.074 0.000 0.648 56 V HN 0.586 nan 8.190 nan 0.000 0.447 57 G N -0.330 108.665 108.800 0.324 0.000 2.421 57 G HA2 -0.214 3.744 3.960 -0.003 0.000 0.216 57 G HA3 -0.214 3.744 3.960 -0.003 0.000 0.216 57 G C 1.762 176.858 174.900 0.326 0.000 1.171 57 G CA 1.084 46.461 45.100 0.460 0.000 0.775 57 G HN 0.613 nan 8.290 nan 0.000 0.543 58 A N 0.362 123.400 122.820 0.363 0.000 1.930 58 A HA 0.030 4.348 4.320 -0.003 0.000 0.217 58 A C 2.619 180.320 177.584 0.195 0.000 1.175 58 A CA 2.209 54.405 52.037 0.265 0.000 0.627 58 A CB -0.746 18.441 19.000 0.312 0.000 0.815 58 A HN 0.422 nan 8.150 nan 0.000 0.443 59 S N -0.536 115.268 115.700 0.173 0.000 2.368 59 S HA -0.099 4.369 4.470 -0.003 0.000 0.225 59 S C 1.899 176.601 174.600 0.169 0.000 1.030 59 S CA 1.481 59.766 58.200 0.142 0.000 0.999 59 S CB -0.440 62.823 63.200 0.105 0.000 0.844 59 S HN 0.493 nan 8.310 nan 0.000 0.459 60 L N 0.199 121.548 121.223 0.210 0.000 2.109 60 L HA 0.046 4.384 4.340 -0.003 0.000 0.207 60 L C 2.239 179.324 176.870 0.359 0.000 1.086 60 L CA 0.727 55.741 54.840 0.290 0.000 0.760 60 L CB -0.321 41.934 42.059 0.326 0.000 0.910 60 L HN 0.312 nan 8.230 nan 0.000 0.437 61 I N -0.159 120.578 120.570 0.279 0.000 2.928 61 I HA -0.102 4.066 4.170 -0.003 0.000 0.266 61 I C 2.436 178.675 176.117 0.203 0.000 1.234 61 I CA 0.709 62.166 61.300 0.261 0.000 1.483 61 I CB -0.297 37.787 38.000 0.141 0.000 1.097 61 I HN 0.098 nan 8.210 nan 0.000 0.455 62 A N 0.295 123.222 122.820 0.179 0.000 1.972 62 A HA -0.142 4.176 4.320 -0.003 0.000 0.219 62 A C 2.475 180.146 177.584 0.146 0.000 1.169 62 A CA 1.617 53.745 52.037 0.152 0.000 0.635 62 A CB -0.940 18.144 19.000 0.141 0.000 0.810 62 A HN 0.424 nan 8.150 nan 0.000 0.446 63 A N 0.101 123.013 122.820 0.153 0.000 2.067 63 A HA -0.126 4.192 4.320 -0.003 0.000 0.219 63 A C 1.638 179.300 177.584 0.129 0.000 1.158 63 A CA 1.600 53.719 52.037 0.136 0.000 0.661 63 A CB -0.469 18.604 19.000 0.121 0.000 0.801 63 A HN 0.544 nan 8.150 nan 0.000 0.452 64 N N -0.408 118.372 118.700 0.133 0.000 2.463 64 N HA 0.110 4.848 4.740 -0.003 0.000 0.181 64 N C 0.022 175.535 175.510 0.006 0.000 1.078 64 N CA 0.544 53.635 53.050 0.068 0.000 0.902 64 N CB 0.013 38.570 38.487 0.117 0.000 0.970 64 N HN 0.486 nan 8.380 nan 0.000 0.451 65 I N 0.501 121.109 120.570 0.064 0.000 2.523 65 I HA 0.223 4.391 4.170 -0.003 0.000 0.281 65 I C -0.225 176.007 176.117 0.192 0.000 1.126 65 I CA -0.123 61.234 61.300 0.095 0.000 1.187 65 I CB 0.327 38.417 38.000 0.150 0.000 1.478 65 I HN -0.210 nan 8.210 nan 0.000 0.522 66 S N 1.531 117.340 115.700 0.181 0.000 2.709 66 S HA 0.650 5.118 4.470 -0.003 0.000 0.302 66 S C 1.108 175.884 174.600 0.293 0.000 1.127 66 S CA -0.265 58.057 58.200 0.204 0.000 0.905 66 S CB 1.947 65.227 63.200 0.134 0.000 1.151 66 S HN 0.519 nan 8.310 nan 0.000 0.510 67 A N 1.632 124.579 122.820 0.212 0.000 1.858 67 A HA -0.124 4.194 4.320 -0.003 0.000 0.216 67 A C 2.018 179.720 177.584 0.196 0.000 1.190 67 A CA 1.760 53.919 52.037 0.204 0.000 0.617 67 A CB -0.856 18.218 19.000 0.123 0.000 0.827 67 A HN 0.886 nan 8.150 nan 0.000 0.443 68 E N -0.104 120.185 120.200 0.148 0.000 2.130 68 E HA -0.279 4.069 4.350 -0.003 0.000 0.196 68 E C 1.709 178.375 176.600 0.110 0.000 0.998 68 E CA 1.581 58.061 56.400 0.132 0.000 0.806 68 E CB -0.580 29.193 29.700 0.122 0.000 0.738 68 E HN 0.641 nan 8.360 nan 0.000 0.459 69 Q N -0.297 119.548 119.800 0.075 0.000 2.049 69 Q HA -0.012 4.326 4.340 -0.003 0.000 0.198 69 Q C 2.242 178.144 176.000 -0.163 0.000 0.971 69 Q CA 0.984 56.757 55.803 -0.050 0.000 0.833 69 Q CB -0.376 28.300 28.738 -0.103 0.000 0.896 69 Q HN 0.341 nan 8.270 nan 0.000 0.434 70 F N 0.816 120.683 119.950 -0.139 0.000 2.069 70 F HA -0.216 4.309 4.527 -0.003 0.000 0.298 70 F C 2.328 177.979 175.800 -0.248 0.000 1.113 70 F CA 1.136 58.943 58.000 -0.322 0.000 1.214 70 F CB -0.425 38.255 39.000 -0.533 0.000 0.978 70 F HN 0.009 nan 8.300 nan 0.000 0.474 71 I N -0.446 120.199 120.570 0.124 0.000 2.142 71 I HA -0.228 3.939 4.170 -0.003 0.000 0.240 71 I C 2.769 178.953 176.117 0.113 0.000 1.078 71 I CA 1.608 63.014 61.300 0.177 0.000 1.343 71 I CB -1.298 36.819 38.000 0.195 0.000 1.046 71 I HN 0.187 nan 8.210 nan 0.000 0.405 72 G N 0.818 109.670 108.800 0.086 0.000 2.433 72 G HA2 -0.198 3.760 3.960 -0.003 0.000 0.216 72 G HA3 -0.198 3.760 3.960 -0.003 0.000 0.216 72 G C 1.618 176.489 174.900 -0.048 0.000 1.186 72 G CA 0.538 45.694 45.100 0.093 0.000 0.779 72 G HN 0.105 nan 8.290 nan 0.000 0.543 73 M N 1.390 120.863 119.600 -0.211 0.000 2.213 73 M HA 0.022 4.500 4.480 -0.003 0.000 0.263 73 M C 2.650 178.821 176.300 -0.215 0.000 1.062 73 M CA 0.859 55.932 55.300 -0.378 0.000 1.105 73 M CB -1.107 31.213 32.600 -0.467 0.000 1.385 73 M HN 0.165 nan 8.290 nan 0.000 0.417 74 S N 0.369 116.020 115.700 -0.083 0.000 2.387 74 S HA 0.007 4.475 4.470 -0.003 0.000 0.226 74 S C 2.071 176.736 174.600 0.108 0.000 1.026 74 S CA 1.102 59.328 58.200 0.043 0.000 0.972 74 S CB -0.593 62.701 63.200 0.157 0.000 0.814 74 S HN 0.644 nan 8.310 nan 0.000 0.477 75 G N 1.453 110.314 108.800 0.101 0.000 2.440 75 G HA2 -0.184 3.774 3.960 -0.003 0.000 0.218 75 G HA3 -0.184 3.774 3.960 -0.003 0.000 0.218 75 G C 1.543 176.534 174.900 0.152 0.000 1.154 75 G CA 1.213 46.407 45.100 0.157 0.000 0.767 75 G HN 0.532 nan 8.290 nan 0.000 0.552 76 S N 0.608 116.321 115.700 0.021 0.000 2.387 76 S HA -0.007 4.461 4.470 -0.003 0.000 0.226 76 S C 2.491 177.031 174.600 -0.100 0.000 1.026 76 S CA 1.011 59.175 58.200 -0.062 0.000 0.972 76 S CB -0.426 62.653 63.200 -0.202 0.000 0.814 76 S HN 0.522 nan 8.310 nan 0.000 0.477 77 G N 0.027 108.780 108.800 -0.080 0.000 2.422 77 G HA2 -0.223 3.735 3.960 -0.003 0.000 0.218 77 G HA3 -0.223 3.735 3.960 -0.003 0.000 0.218 77 G C 1.239 176.179 174.900 0.067 0.000 1.140 77 G CA 0.742 45.801 45.100 -0.067 0.000 0.775 77 G HN 0.585 nan 8.290 nan 0.000 0.545 78 Y N 1.508 121.835 120.300 0.044 0.000 2.243 78 Y HA 0.059 4.607 4.550 -0.004 0.000 0.293 78 Y C 2.915 178.906 175.900 0.152 0.000 1.124 78 Y CA 1.768 59.955 58.100 0.145 0.000 1.159 78 Y CB -0.074 38.471 38.460 0.142 0.000 1.008 78 Y HN 0.178 nan 8.280 nan 0.000 0.527 79 S N 0.170 115.811 115.700 -0.099 0.000 2.362 79 S HA 0.018 4.486 4.470 -0.003 0.000 0.221 79 S C 1.849 176.224 174.600 -0.374 0.000 1.032 79 S CA 1.610 59.675 58.200 -0.225 0.000 0.973 79 S CB -0.115 63.071 63.200 -0.024 0.000 0.849 79 S HN 0.475 nan 8.310 nan 0.000 0.465 80 I N -0.346 119.997 120.570 -0.378 0.000 2.899 80 I HA 0.349 4.517 4.170 -0.003 0.000 0.257 80 I C 1.400 177.062 176.117 -0.758 0.000 1.115 80 I CA 0.476 61.483 61.300 -0.487 0.000 1.451 80 I CB -0.246 37.587 38.000 -0.278 0.000 1.251 80 I HN 0.466 nan 8.210 nan 0.000 0.456 81 G N 0.934 109.421 108.800 -0.523 0.000 2.416 81 G HA2 -0.223 3.735 3.960 -0.003 0.000 0.203 81 G HA3 -0.223 3.735 3.960 -0.003 0.000 0.203 81 G C 0.034 174.687 174.900 -0.413 0.000 1.227 81 G CA -0.168 44.651 45.100 -0.469 0.000 1.041 81 G HN 0.075 nan 8.290 nan 0.000 0.546 82 L N 1.372 122.327 121.223 -0.446 0.000 2.261 82 L HA 0.220 4.558 4.340 -0.003 0.000 0.216 82 L C 3.287 179.891 176.870 -0.443 0.000 1.114 82 L CA 3.101 57.697 54.840 -0.406 0.000 0.777 82 L CB -0.872 41.045 42.059 -0.238 0.000 0.910 82 L HN 1.379 nan 8.230 nan 0.000 0.440 83 A N -0.831 121.784 122.820 -0.341 0.000 2.084 83 A HA -0.236 4.082 4.320 -0.003 0.000 0.221 83 A C 2.146 179.573 177.584 -0.261 0.000 1.161 83 A CA 1.773 53.657 52.037 -0.256 0.000 0.653 83 A CB -0.820 18.070 19.000 -0.183 0.000 0.802 83 A HN 0.417 nan 8.150 nan 0.000 0.457 84 I N -0.816 119.573 120.570 -0.302 0.000 3.428 84 I HA 0.107 4.275 4.170 -0.003 0.000 0.286 84 I C 2.185 178.094 176.117 -0.347 0.000 1.287 84 I CA 0.620 61.776 61.300 -0.240 0.000 1.396 84 I CB -0.222 37.617 38.000 -0.269 0.000 1.062 84 I HN 0.237 nan 8.210 nan 0.000 0.471 85 A N -0.819 121.625 122.820 -0.627 0.000 2.172 85 A HA -0.114 4.204 4.320 -0.003 0.000 0.216 85 A C 2.381 179.504 177.584 -0.769 0.000 1.154 85 A CA 1.468 52.909 52.037 -0.994 0.000 0.701 85 A CB -0.754 17.100 19.000 -1.909 0.000 0.789 85 A HN 0.413 nan 8.150 nan 0.000 0.465 86 S N -1.227 114.238 115.700 -0.392 0.000 2.402 86 S HA -0.205 4.263 4.470 -0.003 0.000 0.233 86 S C 1.643 176.186 174.600 -0.094 0.000 1.030 86 S CA 1.609 59.753 58.200 -0.094 0.000 1.003 86 S CB -0.542 62.628 63.200 -0.050 0.000 0.813 86 S HN 0.740 nan 8.310 nan 0.000 0.477 87 Y N 1.663 121.886 120.300 -0.128 0.000 2.181 87 Y HA -0.115 4.433 4.550 -0.004 0.000 0.288 87 Y C 2.717 178.616 175.900 -0.002 0.000 1.146 87 Y CA 1.282 59.360 58.100 -0.037 0.000 1.164 87 Y CB -0.043 38.436 38.460 0.032 0.000 0.982 87 Y HN 0.218 nan 8.280 nan 0.000 0.515 88 E N -1.512 118.746 120.200 0.097 0.000 2.060 88 E HA -0.153 4.195 4.350 -0.003 0.000 0.189 88 E C 1.981 178.707 176.600 0.210 0.000 0.974 88 E CA 0.813 57.287 56.400 0.125 0.000 0.808 88 E CB -0.568 29.146 29.700 0.023 0.000 0.768 88 E HN 0.492 nan 8.360 nan 0.000 0.453 89 W N 0.707 121.973 121.300 -0.056 0.000 2.342 89 W HA -0.092 4.566 4.660 -0.004 0.000 0.297 89 W C 2.065 178.565 176.519 -0.032 0.000 1.213 89 W CA 0.742 58.059 57.345 -0.046 0.000 1.251 89 W CB -0.642 28.781 29.460 -0.061 0.000 1.136 89 W HN 0.107 nan 8.180 nan 0.000 0.526 90 M N -0.726 118.954 119.600 0.133 0.000 2.419 90 M HA -0.023 4.455 4.480 -0.003 0.000 0.264 90 M C 1.960 178.176 176.300 -0.141 0.000 1.082 90 M CA 0.850 56.084 55.300 -0.111 0.000 1.119 90 M CB -1.593 30.793 32.600 -0.357 0.000 1.398 90 M HN -0.172 nan 8.290 nan 0.000 0.453 91 S N 1.141 116.835 115.700 -0.011 0.000 2.399 91 S HA -0.067 4.401 4.470 -0.003 0.000 0.231 91 S C 2.088 176.540 174.600 -0.246 0.000 1.022 91 S CA 1.200 59.376 58.200 -0.041 0.000 0.983 91 S CB -0.169 63.163 63.200 0.220 0.000 0.803 91 S HN 0.560 nan 8.310 nan 0.000 0.480 92 A N 1.359 124.106 122.820 -0.123 0.000 1.859 92 A HA -0.151 4.166 4.320 -0.003 0.000 0.217 92 A C 2.100 179.632 177.584 -0.086 0.000 1.198 92 A CA 1.786 53.750 52.037 -0.122 0.000 0.629 92 A CB -0.807 18.164 19.000 -0.049 0.000 0.830 92 A HN 0.485 nan 8.150 nan 0.000 0.446 93 I N -0.237 120.326 120.570 -0.012 0.000 2.394 93 I HA -0.154 4.014 4.170 -0.003 0.000 0.251 93 I C 2.277 178.485 176.117 0.152 0.000 1.136 93 I CA 2.259 63.615 61.300 0.093 0.000 1.425 93 I CB -0.406 37.706 38.000 0.186 0.000 1.079 93 I HN 0.329 nan 8.210 nan 0.000 0.425 94 T N 0.813 115.410 114.554 0.073 0.000 2.708 94 T HA -0.145 4.203 4.350 -0.003 0.000 0.266 94 T C 1.946 176.633 174.700 -0.021 0.000 1.037 94 T CA 1.839 64.011 62.100 0.120 0.000 1.146 94 T CB -0.451 68.465 68.868 0.079 0.000 0.865 94 T HN 0.298 nan 8.240 nan 0.000 0.435 95 L N 0.708 121.805 121.223 -0.209 0.000 2.042 95 L HA -0.120 4.218 4.340 -0.003 0.000 0.210 95 L C 2.503 179.375 176.870 0.003 0.000 1.076 95 L CA 0.986 55.694 54.840 -0.221 0.000 0.749 95 L CB -0.655 41.158 42.059 -0.410 0.000 0.893 95 L HN 0.253 nan 8.230 nan 0.000 0.432 96 I N 0.009 120.604 120.570 0.040 0.000 2.069 96 I HA -0.351 3.817 4.170 -0.003 0.000 0.237 96 I C 2.566 178.861 176.117 0.297 0.000 1.053 96 I CA 2.001 63.397 61.300 0.158 0.000 1.311 96 I CB -1.001 37.035 38.000 0.060 0.000 1.030 96 I HN 0.217 nan 8.210 nan 0.000 0.398 97 I N 0.556 121.282 120.570 0.261 0.000 2.118 97 I HA -0.299 3.869 4.170 -0.003 0.000 0.241 97 I C 2.673 179.013 176.117 0.371 0.000 1.070 97 I CA 1.438 62.958 61.300 0.367 0.000 1.327 97 I CB -0.511 37.655 38.000 0.276 0.000 1.034 97 I HN -0.001 nan 8.210 nan 0.000 0.405 98 V N 0.891 120.868 119.914 0.105 0.000 2.255 98 V HA -0.267 3.851 4.120 -0.003 0.000 0.247 98 V C 2.568 178.786 176.094 0.206 0.000 1.051 98 V CA 2.303 64.610 62.300 0.012 0.000 1.018 98 V CB -1.629 30.100 31.823 -0.158 0.000 0.641 98 V HN 0.614 nan 8.190 nan 0.000 0.445 99 G N -0.453 108.455 108.800 0.180 0.000 2.459 99 G HA2 -0.344 3.614 3.960 -0.003 0.000 0.217 99 G HA3 -0.344 3.614 3.960 -0.003 0.000 0.217 99 G C 1.655 176.574 174.900 0.032 0.000 1.183 99 G CA 1.221 46.414 45.100 0.154 0.000 0.776 99 G HN 0.508 nan 8.290 nan 0.000 0.552 100 K N -1.071 119.335 120.400 0.011 0.000 2.148 100 K HA -0.001 4.317 4.320 -0.003 0.000 0.204 100 K C 1.941 178.386 176.600 -0.259 0.000 1.050 100 K CA 1.113 57.230 56.287 -0.283 0.000 0.942 100 K CB -0.117 32.169 32.500 -0.356 0.000 0.724 100 K HN 0.519 nan 8.250 nan 0.000 0.446 101 Y N -2.096 118.348 120.300 0.240 0.000 2.678 101 Y HA 0.159 4.707 4.550 -0.004 0.000 0.274 101 Y C 1.700 177.758 175.900 0.262 0.000 1.114 101 Y CA -0.196 58.032 58.100 0.213 0.000 1.274 101 Y CB -0.172 38.277 38.460 -0.019 0.000 1.438 101 Y HN -0.126 nan 8.280 nan 0.000 0.493 102 F N 0.472 120.548 119.950 0.210 0.000 2.075 102 F HA -0.214 4.311 4.527 -0.003 0.000 0.297 102 F C 2.072 177.742 175.800 -0.216 0.000 1.113 102 F CA 1.361 59.327 58.000 -0.057 0.000 1.218 102 F CB -0.600 38.373 39.000 -0.046 0.000 0.984 102 F HN -0.054 nan 8.300 nan 0.000 0.472 103 L N -0.239 121.135 121.223 0.252 0.000 1.989 103 L HA -0.168 4.170 4.340 -0.003 0.000 0.211 103 L C -0.490 176.442 176.870 0.102 0.000 1.071 103 L CA 1.432 56.426 54.840 0.256 0.000 0.749 103 L CB -2.092 40.086 42.059 0.199 0.000 0.890 103 L HN 0.053 nan 8.230 nan 0.000 0.431 104 P HA -0.190 nan 4.420 nan 0.000 0.217 104 P C 1.703 178.960 177.300 -0.072 0.000 1.148 104 P CA 1.541 64.635 63.100 -0.011 0.000 0.828 104 P CB -0.037 31.651 31.700 -0.020 0.000 0.783 105 I N -2.564 117.920 120.570 -0.144 0.000 2.315 105 I HA -0.216 3.952 4.170 -0.003 0.000 0.248 105 I C 2.054 178.017 176.117 -0.257 0.000 1.117 105 I CA 1.388 62.529 61.300 -0.266 0.000 1.404 105 I CB -0.738 37.002 38.000 -0.432 0.000 1.071 105 I HN -0.123 nan 8.210 nan 0.000 0.419 106 F N 1.089 120.982 119.950 -0.096 0.000 2.146 106 F HA -0.185 4.340 4.527 -0.004 0.000 0.298 106 F C 2.416 178.160 175.800 -0.094 0.000 1.096 106 F CA 1.190 59.123 58.000 -0.111 0.000 1.275 106 F CB -0.496 38.429 39.000 -0.124 0.000 1.008 106 F HN 0.080 nan 8.300 nan 0.000 0.480 107 I N -0.827 119.804 120.570 0.102 0.000 2.193 107 I HA -0.139 4.029 4.170 -0.003 0.000 0.240 107 I C 2.153 178.264 176.117 -0.009 0.000 1.084 107 I CA 1.540 62.863 61.300 0.040 0.000 1.365 107 I CB -1.141 36.884 38.000 0.042 0.000 1.064 107 I HN -0.060 nan 8.210 nan 0.000 0.410 108 E N 1.677 121.856 120.200 -0.036 0.000 2.085 108 E HA -0.199 4.149 4.350 -0.003 0.000 0.194 108 E C 1.689 178.258 176.600 -0.050 0.000 0.994 108 E CA 1.679 58.045 56.400 -0.057 0.000 0.801 108 E CB -0.221 29.422 29.700 -0.094 0.000 0.743 108 E HN 0.524 nan 8.360 nan 0.000 0.453 109 K N -0.484 119.888 120.400 -0.046 0.000 2.469 109 K HA 0.175 4.493 4.320 -0.003 0.000 0.201 109 K C 0.128 176.701 176.600 -0.045 0.000 1.028 109 K CA 0.424 56.691 56.287 -0.034 0.000 1.170 109 K CB 0.182 32.670 32.500 -0.019 0.000 0.874 109 K HN 0.285 nan 8.250 nan 0.000 0.507 110 G N 2.458 111.211 108.800 -0.078 0.000 2.352 110 G HA2 -0.251 3.707 3.960 -0.003 0.000 0.283 110 G HA3 -0.251 3.707 3.960 -0.003 0.000 0.283 110 G C -0.249 174.417 174.900 -0.390 0.000 0.946 110 G CA 0.180 45.166 45.100 -0.191 0.000 1.317 110 G HN 0.278 nan 8.290 nan 0.000 0.478 111 I N -0.448 119.923 120.570 -0.332 0.000 2.474 111 I HA 0.551 4.719 4.170 -0.003 0.000 0.294 111 I C 0.791 176.678 176.117 -0.385 0.000 1.005 111 I CA -1.186 59.934 61.300 -0.300 0.000 1.113 111 I CB 1.605 39.672 38.000 0.111 0.000 1.289 111 I HN 0.139 nan 8.210 nan 0.000 0.436 112 Y N 1.763 122.099 120.300 0.060 0.000 2.472 112 Y HA 0.176 4.724 4.550 -0.004 0.000 0.288 112 Y C 1.433 177.333 175.900 0.001 0.000 1.154 112 Y CA -0.043 58.069 58.100 0.020 0.000 1.238 112 Y CB -0.377 38.099 38.460 0.027 0.000 1.287 112 Y HN 0.526 nan 8.280 nan 0.000 0.524 113 T N -1.361 113.312 114.554 0.199 0.000 2.948 113 T HA 0.346 4.694 4.350 -0.003 0.000 0.285 113 T C 1.059 175.862 174.700 0.172 0.000 1.019 113 T CA -0.659 61.569 62.100 0.215 0.000 1.013 113 T CB 1.385 70.369 68.868 0.192 0.000 1.117 113 T HN -0.056 nan 8.240 nan 0.000 0.533 114 I N 0.862 121.559 120.570 0.212 0.000 2.163 114 I HA 0.036 4.204 4.170 -0.003 0.000 0.240 114 I C -0.693 175.648 176.117 0.374 0.000 1.081 114 I CA 0.384 61.781 61.300 0.162 0.000 1.353 114 I CB -2.718 35.228 38.000 -0.090 0.000 1.054 114 I HN 0.505 nan 8.210 nan 0.000 0.407 115 P HA -0.185 nan 4.420 nan 0.000 0.218 115 P C 1.655 179.137 177.300 0.305 0.000 1.146 115 P CA 1.385 64.725 63.100 0.401 0.000 0.813 115 P CB -0.026 31.870 31.700 0.326 0.000 0.778 116 E N -1.304 119.050 120.200 0.258 0.000 2.051 116 E HA -0.207 4.141 4.350 -0.003 0.000 0.192 116 E C 1.784 178.523 176.600 0.233 0.000 0.991 116 E CA 0.851 57.376 56.400 0.208 0.000 0.799 116 E CB -0.506 29.307 29.700 0.188 0.000 0.748 116 E HN 0.147 nan 8.360 nan 0.000 0.449 117 F N 0.807 120.857 119.950 0.167 0.000 2.171 117 F HA -0.159 4.365 4.527 -0.004 0.000 0.300 117 F C 1.831 177.784 175.800 0.255 0.000 1.090 117 F CA 1.053 59.174 58.000 0.202 0.000 1.293 117 F CB -0.293 38.872 39.000 0.275 0.000 1.013 117 F HN -0.120 nan 8.300 nan 0.000 0.486 118 V N 0.579 120.575 119.914 0.137 0.000 2.295 118 V HA -0.260 3.858 4.120 -0.003 0.000 0.246 118 V C 2.444 178.611 176.094 0.122 0.000 1.049 118 V CA 2.247 64.660 62.300 0.189 0.000 1.024 118 V CB -0.745 31.334 31.823 0.427 0.000 0.648 118 V HN 0.350 nan 8.190 nan 0.000 0.447 119 E N 0.040 120.312 120.200 0.121 0.000 2.072 119 E HA -0.219 4.129 4.350 -0.003 0.000 0.191 119 E C 2.312 178.921 176.600 0.014 0.000 0.985 119 E CA 1.177 57.628 56.400 0.084 0.000 0.801 119 E CB -0.060 29.698 29.700 0.097 0.000 0.750 119 E HN 0.536 nan 8.360 nan 0.000 0.452 120 K N 0.025 120.415 120.400 -0.016 0.000 2.217 120 K HA -0.102 4.215 4.320 -0.003 0.000 0.202 120 K C 2.144 178.643 176.600 -0.167 0.000 1.051 120 K CA 0.655 56.910 56.287 -0.053 0.000 0.952 120 K CB 0.124 32.628 32.500 0.006 0.000 0.736 120 K HN -0.156 nan 8.250 nan 0.000 0.453 121 R N -0.548 119.739 120.500 -0.355 0.000 2.146 121 R HA 0.125 4.463 4.340 -0.003 0.000 0.206 121 R C 0.791 176.610 176.300 -0.802 0.000 1.049 121 R CA 1.147 56.850 56.100 -0.661 0.000 1.029 121 R CB 0.191 29.856 30.300 -1.057 0.000 0.949 121 R HN 0.000 nan 8.270 nan 0.000 0.471 122 F N -0.400 119.473 119.950 -0.128 0.000 2.060 122 F HA 0.396 4.922 4.527 -0.002 0.000 0.218 122 F C -0.080 175.696 175.800 -0.040 0.000 1.186 122 F CA -0.216 57.740 58.000 -0.072 0.000 1.281 122 F CB -0.343 38.618 39.000 -0.065 0.000 1.741 122 F HN 0.008 nan 8.300 nan 0.000 0.359 123 N N -1.060 117.768 118.700 0.214 0.000 3.127 123 N HA 0.153 4.891 4.740 -0.003 0.000 0.239 123 N C -0.646 174.925 175.510 0.102 0.000 1.407 123 N CA -0.732 52.386 53.050 0.114 0.000 0.891 123 N CB 1.389 39.930 38.487 0.089 0.000 1.447 123 N HN 0.027 nan 8.380 nan 0.000 0.507 124 K N 0.133 120.582 120.400 0.081 0.000 2.152 124 K HA -0.103 4.214 4.320 -0.003 0.000 0.206 124 K C 1.460 178.125 176.600 0.110 0.000 1.048 124 K CA 1.331 57.672 56.287 0.090 0.000 0.933 124 K CB 0.020 32.555 32.500 0.059 0.000 0.721 124 K HN 0.569 nan 8.250 nan 0.000 0.447 125 K N 0.856 121.307 120.400 0.085 0.000 2.002 125 K HA -0.182 4.136 4.320 -0.003 0.000 0.209 125 K C 2.094 178.687 176.600 -0.010 0.000 1.048 125 K CA 1.217 57.536 56.287 0.053 0.000 0.930 125 K CB -0.132 32.383 32.500 0.026 0.000 0.714 125 K HN 0.013 nan 8.250 nan 0.000 0.438 126 L N 2.041 123.249 121.223 -0.024 0.000 2.046 126 L HA -0.178 4.160 4.340 -0.003 0.000 0.208 126 L C 2.302 179.121 176.870 -0.086 0.000 1.077 126 L CA 1.833 56.613 54.840 -0.100 0.000 0.747 126 L CB -0.506 41.484 42.059 -0.115 0.000 0.896 126 L HN 0.144 nan 8.230 nan 0.000 0.432 127 K N -1.336 119.088 120.400 0.039 0.000 2.063 127 K HA -0.181 4.137 4.320 -0.003 0.000 0.208 127 K C 1.846 178.494 176.600 0.080 0.000 1.048 127 K CA 1.978 58.337 56.287 0.120 0.000 0.928 127 K CB -0.191 32.416 32.500 0.178 0.000 0.713 127 K HN 0.421 nan 8.250 nan 0.000 0.442 128 T N 2.050 116.642 114.554 0.064 0.000 2.777 128 T HA -0.084 4.264 4.350 -0.003 0.000 0.266 128 T C 1.863 176.499 174.700 -0.107 0.000 1.040 128 T CA 1.069 63.204 62.100 0.059 0.000 1.141 128 T CB -0.032 68.917 68.868 0.135 0.000 0.868 128 T HN 0.115 nan 8.240 nan 0.000 0.444 129 I N 1.507 121.935 120.570 -0.236 0.000 2.127 129 I HA -0.103 4.065 4.170 -0.003 0.000 0.241 129 I C 2.367 177.980 176.117 -0.840 0.000 1.075 129 I CA 1.406 62.407 61.300 -0.499 0.000 1.334 129 I CB -1.453 36.252 38.000 -0.491 0.000 1.040 129 I HN 0.279 nan 8.210 nan 0.000 0.405 130 L N 0.567 121.362 121.223 -0.714 0.000 2.131 130 L HA -0.156 4.182 4.340 -0.003 0.000 0.210 130 L C 2.813 179.233 176.870 -0.750 0.000 1.092 130 L CA 1.154 55.406 54.840 -0.979 0.000 0.759 130 L CB -0.809 40.627 42.059 -1.037 0.000 0.903 130 L HN 0.189 nan 8.230 nan 0.000 0.435 131 A N 0.108 122.845 122.820 -0.138 0.000 1.877 131 A HA -0.146 4.172 4.320 -0.003 0.000 0.216 131 A C 2.347 180.077 177.584 0.242 0.000 1.186 131 A CA 1.808 54.017 52.037 0.287 0.000 0.620 131 A CB -0.836 18.329 19.000 0.276 0.000 0.822 131 A HN 0.184 nan 8.150 nan 0.000 0.443 132 V N -0.606 119.360 119.914 0.086 0.000 2.407 132 V HA -0.233 3.885 4.120 -0.003 0.000 0.248 132 V C 2.372 178.660 176.094 0.324 0.000 1.055 132 V CA 1.842 64.247 62.300 0.176 0.000 1.049 132 V CB -1.014 30.866 31.823 0.095 0.000 0.662 132 V HN 0.525 nan 8.190 nan 0.000 0.455 133 F N -1.248 118.705 119.950 0.005 0.000 2.113 133 F HA -0.084 4.442 4.527 -0.003 0.000 0.297 133 F C 2.263 178.157 175.800 0.157 0.000 1.103 133 F CA 0.518 58.508 58.000 -0.015 0.000 1.248 133 F CB -1.213 37.653 39.000 -0.225 0.000 0.999 133 F HN 0.250 nan 8.300 nan 0.000 0.475 134 W N 0.551 122.114 121.300 0.439 0.000 2.358 134 W HA -0.102 4.556 4.660 -0.004 0.000 0.303 134 W C 2.495 179.285 176.519 0.451 0.000 1.208 134 W CA 0.668 58.276 57.345 0.438 0.000 1.274 134 W CB -1.400 28.326 29.460 0.444 0.000 1.138 134 W HN 0.071 nan 8.180 nan 0.000 0.515 135 I N 0.331 121.239 120.570 0.563 0.000 2.179 135 I HA -0.323 3.845 4.170 -0.003 0.000 0.242 135 I C 2.464 178.774 176.117 0.321 0.000 1.088 135 I CA 1.604 63.140 61.300 0.394 0.000 1.357 135 I CB -0.854 37.333 38.000 0.311 0.000 1.051 135 I HN -0.233 nan 8.210 nan 0.000 0.409 136 S N 0.800 116.710 115.700 0.350 0.000 2.365 136 S HA -0.189 4.279 4.470 -0.003 0.000 0.225 136 S C 2.033 176.859 174.600 0.376 0.000 1.039 136 S CA 1.329 59.773 58.200 0.408 0.000 1.033 136 S CB -0.472 62.980 63.200 0.420 0.000 0.887 136 S HN 0.350 nan 8.310 nan 0.000 0.447 137 L N -0.493 120.929 121.223 0.332 0.000 2.017 137 L HA -0.154 4.184 4.340 -0.003 0.000 0.208 137 L C 2.287 179.236 176.870 0.131 0.000 1.073 137 L CA 1.602 56.578 54.840 0.226 0.000 0.745 137 L CB -0.386 41.827 42.059 0.256 0.000 0.894 137 L HN 0.335 nan 8.230 nan 0.000 0.432 138 Y N -0.093 120.313 120.300 0.176 0.000 2.114 138 Y HA -0.283 4.265 4.550 -0.004 0.000 0.284 138 Y C 2.379 178.289 175.900 0.018 0.000 1.143 138 Y CA 1.790 59.956 58.100 0.109 0.000 1.135 138 Y CB -0.174 38.355 38.460 0.114 0.000 0.980 138 Y HN 0.077 nan 8.280 nan 0.000 0.499 139 I N -1.322 119.275 120.570 0.045 0.000 2.090 139 I HA -0.324 3.844 4.170 -0.003 0.000 0.236 139 I C 1.831 177.799 176.117 -0.248 0.000 1.064 139 I CA 1.558 62.711 61.300 -0.246 0.000 1.324 139 I CB -0.559 37.064 38.000 -0.629 0.000 1.044 139 I HN 0.058 nan 8.210 nan 0.000 0.399 140 F N -0.182 119.833 119.950 0.107 0.000 2.259 140 F HA -0.071 4.454 4.527 -0.004 0.000 0.298 140 F C 2.104 177.977 175.800 0.122 0.000 1.088 140 F CA 0.725 58.779 58.000 0.091 0.000 1.358 140 F CB -0.969 38.066 39.000 0.058 0.000 1.040 140 F HN -0.152 nan 8.300 nan 0.000 0.505 141 V N -0.397 119.645 119.914 0.212 0.000 2.543 141 V HA -0.075 4.043 4.120 -0.003 0.000 0.232 141 V C 2.025 178.193 176.094 0.123 0.000 1.087 141 V CA 0.909 63.279 62.300 0.116 0.000 1.113 141 V CB -0.701 31.083 31.823 -0.066 0.000 0.779 141 V HN 0.095 nan 8.190 nan 0.000 0.495 142 N N 0.911 119.628 118.700 0.027 0.000 2.005 142 N HA -0.187 4.551 4.740 -0.003 0.000 0.199 142 N C 1.801 177.367 175.510 0.093 0.000 1.054 142 N CA 1.888 54.943 53.050 0.009 0.000 0.864 142 N CB -0.772 37.620 38.487 -0.158 0.000 1.063 142 N HN 0.301 nan 8.380 nan 0.000 0.428 143 L N 0.683 121.975 121.223 0.115 0.000 2.046 143 L HA -0.133 4.205 4.340 -0.003 0.000 0.208 143 L C 2.388 179.324 176.870 0.109 0.000 1.077 143 L CA 1.167 56.075 54.840 0.114 0.000 0.747 143 L CB -0.789 41.328 42.059 0.096 0.000 0.896 143 L HN 0.194 nan 8.230 nan 0.000 0.432 144 T N -0.982 113.642 114.554 0.116 0.000 2.699 144 T HA -0.200 4.148 4.350 -0.003 0.000 0.268 144 T C 2.136 176.926 174.700 0.150 0.000 1.036 144 T CA 1.773 63.946 62.100 0.123 0.000 1.147 144 T CB -0.133 68.823 68.868 0.148 0.000 0.862 144 T HN 0.293 nan 8.240 nan 0.000 0.446 145 S N 0.683 116.499 115.700 0.192 0.000 2.345 145 S HA -0.074 4.394 4.470 -0.003 0.000 0.220 145 S C 2.363 177.090 174.600 0.213 0.000 1.031 145 S CA 0.985 59.319 58.200 0.223 0.000 0.996 145 S CB -0.506 62.832 63.200 0.230 0.000 0.882 145 S HN 0.304 nan 8.310 nan 0.000 0.445 146 V N 2.450 122.460 119.914 0.160 0.000 2.287 146 V HA -0.190 3.928 4.120 -0.003 0.000 0.248 146 V C 2.238 178.406 176.094 0.123 0.000 1.053 146 V CA 1.599 63.979 62.300 0.133 0.000 1.027 146 V CB -0.903 30.987 31.823 0.111 0.000 0.646 146 V HN 0.379 nan 8.190 nan 0.000 0.447 147 L N -1.278 120.018 121.223 0.121 0.000 2.012 147 L HA -0.253 4.085 4.340 -0.003 0.000 0.210 147 L C 2.512 179.457 176.870 0.125 0.000 1.073 147 L CA 2.358 57.260 54.840 0.103 0.000 0.748 147 L CB -0.748 41.364 42.059 0.088 0.000 0.891 147 L HN 0.416 nan 8.230 nan 0.000 0.431 148 Y N 0.575 120.899 120.300 0.040 0.000 2.114 148 Y HA -0.257 4.291 4.550 -0.004 0.000 0.284 148 Y C 2.345 178.280 175.900 0.058 0.000 1.143 148 Y CA 1.638 59.758 58.100 0.034 0.000 1.135 148 Y CB -0.314 38.148 38.460 0.004 0.000 0.980 148 Y HN -0.027 nan 8.280 nan 0.000 0.499 149 L N -0.319 120.925 121.223 0.034 0.000 2.083 149 L HA -0.162 4.176 4.340 -0.003 0.000 0.209 149 L C 2.696 179.558 176.870 -0.012 0.000 1.083 149 L CA 1.424 56.254 54.840 -0.018 0.000 0.752 149 L CB -1.100 41.031 42.059 0.120 0.000 0.899 149 L HN 0.415 nan 8.230 nan 0.000 0.433 150 G N -0.640 108.179 108.800 0.030 0.000 2.394 150 G HA2 -0.124 3.834 3.960 -0.003 0.000 0.215 150 G HA3 -0.124 3.834 3.960 -0.003 0.000 0.215 150 G C 1.631 176.553 174.900 0.038 0.000 1.165 150 G CA 0.572 45.704 45.100 0.053 0.000 0.784 150 G HN 0.456 nan 8.290 nan 0.000 0.535 151 G N 0.607 109.406 108.800 -0.003 0.000 2.448 151 G HA2 -0.115 3.843 3.960 -0.003 0.000 0.219 151 G HA3 -0.115 3.843 3.960 -0.003 0.000 0.219 151 G C 1.729 176.592 174.900 -0.062 0.000 1.127 151 G CA 0.450 45.543 45.100 -0.011 0.000 0.766 151 G HN 0.402 nan 8.290 nan 0.000 0.552 152 L N 0.200 121.315 121.223 -0.180 0.000 2.109 152 L HA 0.040 4.378 4.340 -0.003 0.000 0.207 152 L C 3.354 180.200 176.870 -0.040 0.000 1.086 152 L CA 0.875 55.603 54.840 -0.187 0.000 0.760 152 L CB -0.297 41.559 42.059 -0.339 0.000 0.910 152 L HN 0.329 nan 8.230 nan 0.000 0.437 153 A N 0.410 123.246 122.820 0.026 0.000 1.902 153 A HA -0.174 4.144 4.320 -0.003 0.000 0.217 153 A C 2.132 179.823 177.584 0.178 0.000 1.181 153 A CA 1.389 53.500 52.037 0.123 0.000 0.623 153 A CB -0.633 18.477 19.000 0.182 0.000 0.818 153 A HN 0.406 nan 8.150 nan 0.000 0.443 154 L N -1.002 120.344 121.223 0.205 0.000 2.109 154 L HA -0.124 4.214 4.340 -0.003 0.000 0.207 154 L C 2.559 179.464 176.870 0.059 0.000 1.086 154 L CA 1.630 56.603 54.840 0.221 0.000 0.760 154 L CB -0.736 41.484 42.059 0.269 0.000 0.910 154 L HN 0.548 nan 8.230 nan 0.000 0.437 155 E N 0.649 120.872 120.200 0.038 0.000 2.051 155 E HA -0.195 4.153 4.350 -0.003 0.000 0.192 155 E C 1.931 178.521 176.600 -0.016 0.000 0.991 155 E CA 1.952 58.355 56.400 0.005 0.000 0.799 155 E CB 0.090 29.790 29.700 0.000 0.000 0.748 155 E HN 0.422 nan 8.360 nan 0.000 0.449 156 T N 0.298 114.847 114.554 -0.009 0.000 2.995 156 T HA -0.002 4.346 4.350 -0.003 0.000 0.269 156 T C 1.717 176.379 174.700 -0.062 0.000 1.091 156 T CA 0.817 62.914 62.100 -0.005 0.000 1.128 156 T CB 0.062 68.951 68.868 0.034 0.000 0.891 156 T HN 0.140 nan 8.240 nan 0.000 0.492 157 I N -0.198 120.297 120.570 -0.124 0.000 3.098 157 I HA 0.137 4.305 4.170 -0.003 0.000 0.241 157 I C 2.014 177.941 176.117 -0.318 0.000 1.081 157 I CA 0.428 61.558 61.300 -0.284 0.000 1.487 157 I CB -0.111 37.600 38.000 -0.481 0.000 1.366 157 I HN 0.050 nan 8.210 nan 0.000 0.463 158 L N 0.308 121.335 121.223 -0.328 0.000 2.027 158 L HA 0.014 4.351 4.340 -0.003 0.000 0.206 158 L C 1.753 178.551 176.870 -0.119 0.000 1.074 158 L CA 1.520 56.226 54.840 -0.223 0.000 0.745 158 L CB -0.669 41.316 42.059 -0.125 0.000 0.898 158 L HN 0.614 nan 8.230 nan 0.000 0.433 159 G N -0.611 108.141 108.800 -0.080 0.000 2.229 159 G HA2 -0.185 3.773 3.960 -0.003 0.000 0.189 159 G HA3 -0.185 3.773 3.960 -0.003 0.000 0.189 159 G C 0.262 175.138 174.900 -0.040 0.000 1.000 159 G CA -0.284 44.782 45.100 -0.057 0.000 0.663 159 G HN 0.190 nan 8.290 nan 0.000 0.493 160 I N 2.613 123.171 120.570 -0.021 0.000 2.648 160 I HA 0.266 4.434 4.170 -0.003 0.000 0.284 160 I C -1.560 174.560 176.117 0.004 0.000 1.153 160 I CA -1.727 59.567 61.300 -0.011 0.000 1.426 160 I CB 0.386 38.411 38.000 0.041 0.000 1.381 160 I HN -0.091 nan 8.210 nan 0.000 0.571 161 P HA -0.019 nan 4.420 nan 0.000 0.269 161 P C 0.581 177.932 177.300 0.085 0.000 1.217 161 P CA -0.314 62.803 63.100 0.028 0.000 0.783 161 P CB 0.660 32.368 31.700 0.013 0.000 0.898 162 L N 2.400 123.666 121.223 0.073 0.000 1.971 162 L HA -0.226 4.112 4.340 -0.003 0.000 0.215 162 L C 2.361 179.290 176.870 0.098 0.000 1.072 162 L CA 2.141 57.026 54.840 0.075 0.000 0.758 162 L CB -0.797 41.306 42.059 0.074 0.000 0.889 162 L HN 0.364 nan 8.230 nan 0.000 0.433 163 M N -2.318 117.352 119.600 0.117 0.000 2.108 163 M HA -0.321 4.157 4.480 -0.003 0.000 0.257 163 M C 2.213 178.551 176.300 0.063 0.000 1.071 163 M CA 2.171 57.526 55.300 0.092 0.000 1.093 163 M CB -0.528 32.135 32.600 0.106 0.000 1.345 163 M HN 0.264 nan 8.290 nan 0.000 0.403 164 Y N -1.361 118.933 120.300 -0.009 0.000 2.243 164 Y HA -0.178 4.370 4.550 -0.003 0.000 0.293 164 Y C 2.941 178.820 175.900 -0.035 0.000 1.124 164 Y CA 1.619 59.705 58.100 -0.022 0.000 1.159 164 Y CB -0.382 38.071 38.460 -0.011 0.000 1.008 164 Y HN 0.227 nan 8.280 nan 0.000 0.527 165 S N 0.495 116.283 115.700 0.146 0.000 2.370 165 S HA -0.205 4.263 4.470 -0.003 0.000 0.226 165 S C 2.015 176.631 174.600 0.026 0.000 1.033 165 S CA 1.900 60.150 58.200 0.084 0.000 1.011 165 S CB -0.661 62.587 63.200 0.080 0.000 0.852 165 S HN 0.477 nan 8.310 nan 0.000 0.457 166 I N 0.258 120.839 120.570 0.019 0.000 2.252 166 I HA 0.031 4.199 4.170 -0.003 0.000 0.245 166 I C 2.118 178.197 176.117 -0.063 0.000 1.102 166 I CA 1.210 62.510 61.300 -0.000 0.000 1.385 166 I CB -0.866 37.155 38.000 0.035 0.000 1.064 166 I HN 0.297 nan 8.210 nan 0.000 0.414 167 L N 2.028 123.193 121.223 -0.097 0.000 2.083 167 L HA 0.054 4.392 4.340 -0.003 0.000 0.209 167 L C 2.346 179.052 176.870 -0.272 0.000 1.083 167 L CA 2.114 56.856 54.840 -0.164 0.000 0.752 167 L CB -1.374 40.563 42.059 -0.203 0.000 0.899 167 L HN 0.353 nan 8.230 nan 0.000 0.433 168 G N -0.539 108.067 108.800 -0.324 0.000 2.422 168 G HA2 -0.228 3.730 3.960 -0.003 0.000 0.218 168 G HA3 -0.228 3.730 3.960 -0.003 0.000 0.218 168 G C 1.559 175.661 174.900 -1.330 0.000 1.146 168 G CA 1.108 45.782 45.100 -0.710 0.000 0.769 168 G HN 0.453 nan 8.290 nan 0.000 0.547 169 L N 0.495 121.408 121.223 -0.517 0.000 2.179 169 L HA 0.129 4.467 4.340 -0.003 0.000 0.208 169 L C 3.287 180.095 176.870 -0.103 0.000 1.096 169 L CA 0.789 55.541 54.840 -0.147 0.000 0.779 169 L CB -0.224 41.859 42.059 0.039 0.000 0.922 169 L HN 0.271 nan 8.230 nan 0.000 0.443 170 A N -0.126 122.603 122.820 -0.152 0.000 1.897 170 A HA -0.163 4.155 4.320 -0.003 0.000 0.215 170 A C 2.196 179.735 177.584 -0.074 0.000 1.181 170 A CA 1.280 53.271 52.037 -0.077 0.000 0.620 170 A CB -0.564 18.390 19.000 -0.077 0.000 0.821 170 A HN 0.291 nan 8.150 nan 0.000 0.443 171 L N -1.419 119.694 121.223 -0.183 0.000 2.141 171 L HA -0.033 4.304 4.340 -0.003 0.000 0.209 171 L C 2.037 178.958 176.870 0.086 0.000 1.094 171 L CA 1.533 56.313 54.840 -0.100 0.000 0.763 171 L CB -0.490 41.455 42.059 -0.190 0.000 0.908 171 L HN 0.353 nan 8.230 nan 0.000 0.437 172 F N -0.352 119.627 119.950 0.048 0.000 2.128 172 F HA -0.008 4.517 4.527 -0.004 0.000 0.295 172 F C 2.589 178.442 175.800 0.088 0.000 1.100 172 F CA 0.682 58.720 58.000 0.064 0.000 1.260 172 F CB -1.705 37.324 39.000 0.047 0.000 1.009 172 F HN 0.137 nan 8.300 nan 0.000 0.476 173 A N -0.175 122.793 122.820 0.246 0.000 1.972 173 A HA -0.133 4.184 4.320 -0.003 0.000 0.219 173 A C 2.205 179.888 177.584 0.164 0.000 1.169 173 A CA 1.167 53.304 52.037 0.166 0.000 0.635 173 A CB -1.110 17.946 19.000 0.094 0.000 0.810 173 A HN 0.355 nan 8.150 nan 0.000 0.446 174 L N -0.506 120.796 121.223 0.133 0.000 2.141 174 L HA -0.092 4.246 4.340 -0.003 0.000 0.209 174 L C 2.329 179.280 176.870 0.134 0.000 1.094 174 L CA 1.222 56.123 54.840 0.103 0.000 0.763 174 L CB -0.097 42.001 42.059 0.065 0.000 0.908 174 L HN 0.186 nan 8.230 nan 0.000 0.437 175 V N -1.567 118.459 119.914 0.188 0.000 2.283 175 V HA -0.305 3.813 4.120 -0.003 0.000 0.243 175 V C 2.082 178.323 176.094 0.244 0.000 1.039 175 V CA 1.798 64.222 62.300 0.206 0.000 1.016 175 V CB -0.786 31.160 31.823 0.206 0.000 0.650 175 V HN 0.456 nan 8.190 nan 0.000 0.449 176 Y N 0.474 120.856 120.300 0.137 0.000 2.403 176 Y HA -0.228 4.320 4.550 -0.004 0.000 0.291 176 Y C 2.820 178.774 175.900 0.089 0.000 1.143 176 Y CA 1.457 59.633 58.100 0.125 0.000 1.257 176 Y CB -0.028 38.489 38.460 0.095 0.000 0.984 176 Y HN 0.253 nan 8.280 nan 0.000 0.550 177 S N -0.381 115.456 115.700 0.228 0.000 2.419 177 S HA -0.173 4.295 4.470 -0.003 0.000 0.235 177 S C 1.597 176.209 174.600 0.021 0.000 1.019 177 S CA 1.804 60.075 58.200 0.118 0.000 0.982 177 S CB -0.364 62.883 63.200 0.077 0.000 0.789 177 S HN 0.487 nan 8.310 nan 0.000 0.490 178 I N -1.160 119.391 120.570 -0.032 0.000 2.810 178 I HA 0.217 4.385 4.170 -0.003 0.000 0.262 178 I C 0.394 176.281 176.117 -0.384 0.000 1.131 178 I CA 0.295 61.456 61.300 -0.231 0.000 1.453 178 I CB -0.066 37.753 38.000 -0.302 0.000 1.161 178 I HN 0.176 nan 8.210 nan 0.000 0.444 187 W N 2.480 123.809 121.300 0.048 0.000 2.338 187 W HA -0.141 4.517 4.660 -0.004 0.000 0.304 187 W C 2.747 179.302 176.519 0.061 0.000 1.212 187 W CA 2.859 60.231 57.345 0.044 0.000 1.264 187 W CB -1.318 28.161 29.460 0.032 0.000 1.142 187 W HN 0.515 nan 8.180 nan 0.000 0.512 188 T N -2.460 112.273 114.554 0.299 0.000 2.803 188 T HA -0.206 4.142 4.350 -0.003 0.000 0.269 188 T C 1.175 175.983 174.700 0.179 0.000 1.052 188 T CA 1.788 64.015 62.100 0.210 0.000 1.136 188 T CB -0.513 68.462 68.868 0.178 0.000 0.864 188 T HN -0.008 nan 8.240 nan 0.000 0.467 189 D N 1.036 121.535 120.400 0.166 0.000 2.123 189 D HA 0.033 4.671 4.640 -0.003 0.000 0.200 189 D C 2.335 178.714 176.300 0.131 0.000 0.976 189 D CA 0.523 54.606 54.000 0.138 0.000 0.831 189 D CB -0.531 40.343 40.800 0.123 0.000 0.974 189 D HN 0.318 nan 8.370 nan 0.000 0.469 190 V N 0.984 120.962 119.914 0.105 0.000 2.307 190 V HA -0.195 3.923 4.120 -0.003 0.000 0.245 190 V C 2.409 178.561 176.094 0.096 0.000 1.045 190 V CA 1.127 63.463 62.300 0.061 0.000 1.024 190 V CB -0.404 31.391 31.823 -0.047 0.000 0.651 190 V HN 0.166 nan 8.190 nan 0.000 0.449 191 I N -0.461 120.190 120.570 0.136 0.000 2.142 191 I HA -0.317 3.851 4.170 -0.003 0.000 0.240 191 I C 2.686 179.014 176.117 0.352 0.000 1.078 191 I CA 1.839 63.278 61.300 0.231 0.000 1.343 191 I CB -0.466 37.699 38.000 0.275 0.000 1.046 191 I HN 0.320 nan 8.210 nan 0.000 0.405 192 Q N 0.417 120.378 119.800 0.268 0.000 2.045 192 Q HA -0.223 4.115 4.340 -0.003 0.000 0.206 192 Q C 2.437 178.569 176.000 0.219 0.000 0.991 192 Q CA 2.192 58.139 55.803 0.240 0.000 0.851 192 Q CB -0.072 28.762 28.738 0.160 0.000 0.911 192 Q HN 0.347 nan 8.270 nan 0.000 0.418 193 V N 0.497 120.522 119.914 0.185 0.000 2.287 193 V HA -0.270 3.848 4.120 -0.003 0.000 0.248 193 V C 1.942 178.119 176.094 0.137 0.000 1.053 193 V CA 2.043 64.440 62.300 0.163 0.000 1.027 193 V CB -0.676 31.237 31.823 0.150 0.000 0.646 193 V HN 0.431 nan 8.190 nan 0.000 0.447 194 F N 0.500 120.419 119.950 -0.051 0.000 2.065 194 F HA -0.244 4.281 4.527 -0.004 0.000 0.298 194 F C 1.984 177.607 175.800 -0.294 0.000 1.112 194 F CA 2.022 59.886 58.000 -0.227 0.000 1.212 194 F CB -0.427 38.333 39.000 -0.399 0.000 0.975 194 F HN 0.175 nan 8.300 nan 0.000 0.476 195 F N 0.153 120.174 119.950 0.119 0.000 2.407 195 F HA -0.068 4.457 4.527 -0.003 0.000 0.299 195 F C 2.024 177.758 175.800 -0.110 0.000 1.097 195 F CA 0.867 58.855 58.000 -0.020 0.000 1.422 195 F CB -0.748 38.305 39.000 0.088 0.000 1.067 195 F HN -0.019 nan 8.300 nan 0.000 0.539 196 L N -1.285 119.950 121.223 0.020 0.000 2.095 196 L HA -0.124 4.214 4.340 -0.003 0.000 0.204 196 L C 2.328 179.008 176.870 -0.316 0.000 1.080 196 L CA 0.443 55.167 54.840 -0.193 0.000 0.759 196 L CB -0.733 41.281 42.059 -0.075 0.000 0.914 196 L HN -0.083 nan 8.230 nan 0.000 0.439 197 V N 0.014 119.882 119.914 -0.077 0.000 2.261 197 V HA -0.295 3.823 4.120 -0.003 0.000 0.246 197 V C 2.394 178.452 176.094 -0.061 0.000 1.047 197 V CA 1.798 64.109 62.300 0.017 0.000 1.015 197 V CB -0.387 31.439 31.823 0.005 0.000 0.642 197 V HN 0.290 nan 8.190 nan 0.000 0.446 198 L N 1.056 122.130 121.223 -0.249 0.000 2.042 198 L HA -0.064 4.274 4.340 -0.003 0.000 0.210 198 L C 2.367 179.235 176.870 -0.004 0.000 1.076 198 L CA 2.442 57.163 54.840 -0.199 0.000 0.749 198 L CB -1.244 40.508 42.059 -0.511 0.000 0.893 198 L HN 0.306 nan 8.230 nan 0.000 0.432 199 G N -1.145 107.632 108.800 -0.039 0.000 2.476 199 G HA2 -0.268 3.690 3.960 -0.003 0.000 0.218 199 G HA3 -0.268 3.690 3.960 -0.003 0.000 0.218 199 G C 1.513 176.445 174.900 0.053 0.000 1.164 199 G CA 0.715 45.815 45.100 0.001 0.000 0.768 199 G HN 0.601 nan 8.290 nan 0.000 0.560 200 G N 0.494 109.280 108.800 -0.023 0.000 2.459 200 G HA2 -0.215 3.743 3.960 -0.003 0.000 0.217 200 G HA3 -0.215 3.743 3.960 -0.003 0.000 0.217 200 G C 1.647 176.703 174.900 0.261 0.000 1.183 200 G CA 1.079 46.282 45.100 0.171 0.000 0.776 200 G HN 0.390 nan 8.290 nan 0.000 0.552 201 F N 1.164 121.166 119.950 0.086 0.000 2.069 201 F HA -0.128 4.397 4.527 -0.003 0.000 0.298 201 F C 2.634 178.471 175.800 0.062 0.000 1.113 201 F CA 1.844 59.877 58.000 0.055 0.000 1.214 201 F CB -0.155 38.824 39.000 -0.035 0.000 0.978 201 F HN 0.010 nan 8.300 nan 0.000 0.474 202 M N 0.363 119.835 119.600 -0.213 0.000 2.080 202 M HA -0.195 4.283 4.480 -0.003 0.000 0.260 202 M C 2.189 178.379 176.300 -0.184 0.000 1.068 202 M CA 2.155 57.285 55.300 -0.284 0.000 1.109 202 M CB -1.956 30.591 32.600 -0.088 0.000 1.342 202 M HN 0.169 nan 8.290 nan 0.000 0.405 203 T N 0.428 114.944 114.554 -0.063 0.000 2.720 203 T HA -0.126 4.222 4.350 -0.003 0.000 0.268 203 T C 1.822 176.531 174.700 0.015 0.000 1.037 203 T CA 2.003 64.089 62.100 -0.022 0.000 1.144 203 T CB -0.345 68.556 68.868 0.055 0.000 0.864 203 T HN 0.430 nan 8.240 nan 0.000 0.444 204 T N 0.778 115.359 114.554 0.044 0.000 2.737 204 T HA -0.073 4.275 4.350 -0.003 0.000 0.265 204 T C 1.624 176.322 174.700 -0.003 0.000 1.038 204 T CA 1.118 63.262 62.100 0.074 0.000 1.144 204 T CB -0.529 68.423 68.868 0.140 0.000 0.866 204 T HN 0.466 nan 8.240 nan 0.000 0.434 205 Y N 1.589 121.696 120.300 -0.321 0.000 2.165 205 Y HA -0.157 4.391 4.550 -0.003 0.000 0.286 205 Y C 2.282 178.083 175.900 -0.166 0.000 1.155 205 Y CA 1.291 59.194 58.100 -0.327 0.000 1.164 205 Y CB -0.333 37.721 38.460 -0.675 0.000 0.978 205 Y HN 0.033 nan 8.280 nan 0.000 0.513 206 M N -0.355 119.131 119.600 -0.190 0.000 2.159 206 M HA -0.148 4.330 4.480 -0.003 0.000 0.263 206 M C 2.380 178.565 176.300 -0.192 0.000 1.063 206 M CA 1.566 56.686 55.300 -0.300 0.000 1.110 206 M CB -1.528 30.829 32.600 -0.405 0.000 1.374 206 M HN 0.491 nan 8.290 nan 0.000 0.411 207 A N -0.346 122.456 122.820 -0.030 0.000 1.855 207 A HA -0.026 4.292 4.320 -0.003 0.000 0.213 207 A C 2.346 180.058 177.584 0.213 0.000 1.195 207 A CA 1.247 53.385 52.037 0.168 0.000 0.610 207 A CB -0.823 18.291 19.000 0.190 0.000 0.837 207 A HN 0.264 nan 8.150 nan 0.000 0.444 208 V N 0.248 120.233 119.914 0.118 0.000 2.427 208 V HA -0.188 3.930 4.120 -0.003 0.000 0.248 208 V C 2.709 178.852 176.094 0.081 0.000 1.051 208 V CA 2.250 64.624 62.300 0.124 0.000 1.048 208 V CB -0.722 31.191 31.823 0.149 0.000 0.666 208 V HN 0.532 nan 8.190 nan 0.000 0.456 209 S N -0.218 115.460 115.700 -0.036 0.000 2.402 209 S HA -0.138 4.330 4.470 -0.003 0.000 0.229 209 S C 1.746 176.382 174.600 0.059 0.000 1.021 209 S CA 1.419 59.581 58.200 -0.064 0.000 0.974 209 S CB -0.410 62.591 63.200 -0.333 0.000 0.800 209 S HN 0.622 nan 8.310 nan 0.000 0.484 210 F N 2.175 122.121 119.950 -0.006 0.000 2.234 210 F HA 0.054 4.579 4.527 -0.003 0.000 0.299 210 F C 1.672 177.517 175.800 0.075 0.000 1.087 210 F CA 0.809 58.863 58.000 0.090 0.000 1.340 210 F CB -0.268 38.887 39.000 0.259 0.000 1.031 210 F HN 0.114 nan 8.300 nan 0.000 0.500 211 I N -0.208 120.396 120.570 0.057 0.000 2.233 211 I HA -0.161 4.007 4.170 -0.003 0.000 0.243 211 I C 2.721 178.793 176.117 -0.075 0.000 1.093 211 I CA 1.327 62.607 61.300 -0.033 0.000 1.380 211 I CB -1.275 36.773 38.000 0.080 0.000 1.067 211 I HN 0.236 nan 8.210 nan 0.000 0.413 212 G N 0.054 108.836 108.800 -0.030 0.000 2.443 212 G HA2 0.098 4.056 3.960 -0.003 0.000 0.219 212 G HA3 0.098 4.056 3.960 -0.003 0.000 0.219 212 G C 1.257 176.121 174.900 -0.060 0.000 1.131 212 G CA 0.829 45.904 45.100 -0.041 0.000 0.775 212 G HN 0.606 nan 8.290 nan 0.000 0.547 213 G N -0.218 108.536 108.800 -0.076 0.000 2.574 213 G HA2 -0.357 3.601 3.960 -0.003 0.000 0.301 213 G HA3 -0.357 3.601 3.960 -0.003 0.000 0.301 213 G C 1.450 176.331 174.900 -0.030 0.000 1.166 213 G CA 1.992 47.045 45.100 -0.077 0.000 0.971 213 G HN 1.276 nan 8.290 nan 0.000 0.542 214 T N -1.811 112.725 114.554 -0.029 0.000 3.148 214 T HA 0.261 4.609 4.350 -0.003 0.000 0.253 214 T C 1.155 175.845 174.700 -0.017 0.000 1.134 214 T CA 1.649 63.741 62.100 -0.013 0.000 1.051 214 T CB 0.157 69.019 68.868 -0.011 0.000 0.959 214 T HN 0.415 nan 8.240 nan 0.000 0.525 215 D N 1.505 121.888 120.400 -0.028 0.000 2.340 215 D HA 0.331 4.969 4.640 -0.003 0.000 0.217 215 D C 1.390 177.655 176.300 -0.058 0.000 1.081 215 D CA 0.630 54.609 54.000 -0.035 0.000 0.842 215 D CB 0.168 40.949 40.800 -0.031 0.000 0.934 215 D HN 0.657 nan 8.370 nan 0.000 0.511 216 G N 1.438 110.211 108.800 -0.045 0.000 2.782 216 G HA2 -0.275 3.683 3.960 -0.003 0.000 0.228 216 G HA3 -0.275 3.683 3.960 -0.003 0.000 0.228 216 G C 0.972 175.840 174.900 -0.053 0.000 1.372 216 G CA -0.200 44.867 45.100 -0.055 0.000 0.862 216 G HN 0.197 nan 8.290 nan 0.000 0.547 217 W N -1.348 119.971 121.300 0.031 0.000 2.363 217 W HA -0.004 4.654 4.660 -0.003 0.000 0.296 217 W C 1.944 178.520 176.519 0.095 0.000 1.212 217 W CA 1.646 58.999 57.345 0.014 0.000 1.260 217 W CB -0.920 28.563 29.460 0.039 0.000 1.131 217 W HN 0.452 nan 8.180 nan 0.000 0.530 218 F N 2.580 122.071 119.950 -0.764 0.000 2.126 218 F HA 0.115 4.640 4.527 -0.004 0.000 0.299 218 F C 2.076 177.743 175.800 -0.221 0.000 1.096 218 F CA 1.371 58.996 58.000 -0.625 0.000 1.255 218 F CB -0.889 37.568 39.000 -0.904 0.000 0.997 218 F HN -0.123 nan 8.300 nan 0.000 0.479 223 K N 1.850 122.214 120.400 -0.061 0.000 2.103 223 K HA 0.021 4.339 4.320 -0.003 0.000 0.204 223 K C 2.323 178.956 176.600 0.054 0.000 1.052 223 K CA 1.796 58.080 56.287 -0.005 0.000 0.945 223 K CB -0.281 32.212 32.500 -0.012 0.000 0.722 223 K HN 0.706 nan 8.250 nan 0.000 0.443 224 M N -0.553 119.100 119.600 0.088 0.000 2.229 224 M HA -0.054 4.424 4.480 -0.003 0.000 0.264 224 M C 1.977 178.456 176.300 0.299 0.000 1.063 224 M CA 1.456 56.875 55.300 0.199 0.000 1.114 224 M CB -0.366 32.390 32.600 0.260 0.000 1.387 224 M HN -0.104 nan 8.290 nan 0.000 0.420 225 V N 1.386 121.374 119.914 0.124 0.000 2.809 225 V HA -0.173 3.945 4.120 -0.003 0.000 0.256 225 V C 1.201 177.407 176.094 0.185 0.000 1.080 225 V CA 2.042 64.378 62.300 0.060 0.000 1.102 225 V CB -0.502 31.135 31.823 -0.311 0.000 0.705 225 V HN 0.468 nan 8.190 nan 0.000 0.475 226 D N 0.227 120.702 120.400 0.125 0.000 2.213 226 D HA 0.082 4.720 4.640 -0.003 0.000 0.205 226 D C 2.115 178.494 176.300 0.131 0.000 0.961 226 D CA 1.340 55.409 54.000 0.115 0.000 0.853 226 D CB -0.089 40.745 40.800 0.057 0.000 0.967 226 D HN 0.499 nan 8.370 nan 0.000 0.496 227 A N 0.183 123.085 122.820 0.137 0.000 1.930 227 A HA 0.373 4.691 4.320 -0.003 0.000 0.215 227 A C 1.351 179.036 177.584 0.169 0.000 1.176 227 A CA 1.177 53.290 52.037 0.128 0.000 0.632 227 A CB 0.128 19.190 19.000 0.103 0.000 0.819 227 A HN 0.153 nan 8.150 nan 0.000 0.445 228 A N -0.601 122.347 122.820 0.214 0.000 3.216 228 A HA 0.612 4.930 4.320 -0.003 0.000 0.321 228 A C -2.039 175.687 177.584 0.237 0.000 1.042 228 A CA -0.914 51.230 52.037 0.178 0.000 0.838 228 A CB 0.433 19.425 19.000 -0.012 0.000 1.136 228 A HN 0.125 nan 8.150 nan 0.000 0.483 229 P HA -0.041 nan 4.420 nan 0.000 0.221 229 P C 1.668 179.004 177.300 0.060 0.000 1.150 229 P CA 1.648 64.909 63.100 0.268 0.000 0.800 229 P CB 0.307 32.248 31.700 0.402 0.000 0.787 230 G N -1.298 107.544 108.800 0.071 0.000 2.534 230 G HA2 -0.207 3.751 3.960 -0.003 0.000 0.217 230 G HA3 -0.207 3.751 3.960 -0.003 0.000 0.217 230 G C 0.954 175.723 174.900 -0.218 0.000 1.128 230 G CA 0.502 45.583 45.100 -0.032 0.000 0.784 230 G HN 0.335 nan 8.290 nan 0.000 0.542 231 H N -1.418 117.418 119.070 -0.389 0.000 2.539 231 H HA 0.288 4.842 4.556 -0.003 0.000 0.267 231 H C 0.782 175.569 175.328 -0.902 0.000 0.982 231 H CA 0.177 55.836 56.048 -0.649 0.000 1.146 231 H CB 0.113 29.417 29.762 -0.762 0.000 1.382 231 H HN 0.445 nan 8.280 nan 0.000 0.577 232 F N -0.387 119.385 119.950 -0.296 0.000 2.688 232 F HA 0.155 4.680 4.527 -0.004 0.000 0.310 232 F C 0.746 176.220 175.800 -0.544 0.000 1.098 232 F CA -0.329 57.395 58.000 -0.458 0.000 1.228 232 F CB 0.696 39.335 39.000 -0.602 0.000 1.042 232 F HN 0.001 nan 8.300 nan 0.000 0.557 233 E N 1.186 121.223 120.200 -0.272 0.000 2.259 233 E HA 0.081 4.429 4.350 -0.003 0.000 0.281 233 E C 0.883 177.456 176.600 -0.045 0.000 1.037 233 E CA -0.267 56.088 56.400 -0.075 0.000 0.854 233 E CB 0.808 30.497 29.700 -0.018 0.000 1.051 233 E HN 0.101 nan 8.360 nan 0.000 0.409 234 M N 3.452 123.093 119.600 0.069 0.000 2.447 234 M HA 0.168 4.646 4.480 -0.003 0.000 0.266 234 M C 0.263 176.639 176.300 0.127 0.000 1.120 234 M CA 0.532 55.882 55.300 0.084 0.000 1.166 234 M CB 0.044 32.755 32.600 0.186 0.000 1.349 234 M HN 0.470 nan 8.290 nan 0.000 0.463 235 I N 1.794 122.442 120.570 0.130 0.000 2.389 235 I HA 0.346 4.514 4.170 -0.003 0.000 0.288 235 I C -0.331 175.831 176.117 0.074 0.000 0.999 235 I CA -0.725 60.626 61.300 0.086 0.000 1.129 235 I CB 1.006 39.047 38.000 0.067 0.000 1.288 235 I HN 0.018 nan 8.210 nan 0.000 0.444 236 L N 4.806 126.072 121.223 0.072 0.000 2.350 236 L HA 0.343 4.681 4.340 -0.003 0.000 0.275 236 L C 0.478 177.493 176.870 0.242 0.000 1.099 236 L CA -0.510 54.406 54.840 0.128 0.000 0.808 236 L CB 0.822 42.947 42.059 0.109 0.000 1.149 236 L HN 0.460 nan 8.230 nan 0.000 0.442 237 D N 1.027 121.507 120.400 0.134 0.000 2.358 237 D HA 0.062 4.699 4.640 -0.003 0.000 0.244 237 D C 0.693 176.871 176.300 -0.204 0.000 1.163 237 D CA -0.197 53.804 54.000 0.002 0.000 0.945 237 D CB 1.463 42.254 40.800 -0.015 0.000 1.152 237 D HN 0.470 nan 8.370 nan 0.000 0.451 238 Q N -0.088 119.372 119.800 -0.567 0.000 2.224 238 Q HA -0.121 4.217 4.340 -0.003 0.000 0.203 238 Q C 2.021 177.808 176.000 -0.355 0.000 0.970 238 Q CA 1.113 56.380 55.803 -0.893 0.000 0.865 238 Q CB -0.089 28.240 28.738 -0.682 0.000 0.922 238 Q HN 0.503 nan 8.270 nan 0.000 0.445 239 S N 0.280 115.865 115.700 -0.193 0.000 2.382 239 S HA -0.125 4.343 4.470 -0.003 0.000 0.228 239 S C 1.109 175.678 174.600 -0.051 0.000 1.027 239 S CA 0.466 58.610 58.200 -0.093 0.000 0.991 239 S CB -0.438 62.729 63.200 -0.055 0.000 0.823 239 S HN 0.297 nan 8.310 nan 0.000 0.469 240 N N 3.384 122.066 118.700 -0.031 0.000 2.440 240 N HA 0.135 4.873 4.740 -0.003 0.000 0.265 240 N C -2.044 173.481 175.510 0.026 0.000 1.239 240 N CA -1.402 51.651 53.050 0.004 0.000 0.909 240 N CB 1.211 39.714 38.487 0.026 0.000 1.066 240 N HN 0.073 nan 8.380 nan 0.000 0.474 241 P HA -0.079 nan 4.420 nan 0.000 0.222 241 P C 0.761 178.081 177.300 0.033 0.000 1.147 241 P CA 0.992 64.103 63.100 0.018 0.000 0.790 241 P CB 0.379 32.081 31.700 0.003 0.000 0.780 242 Q N -2.310 117.499 119.800 0.015 0.000 2.444 242 Q HA -0.050 4.288 4.340 -0.003 0.000 0.206 242 Q C 1.595 177.610 176.000 0.025 0.000 0.948 242 Q CA 0.392 56.195 55.803 0.001 0.000 0.946 242 Q CB -0.630 28.069 28.738 -0.066 0.000 1.027 242 Q HN 0.407 nan 8.270 nan 0.000 0.513 243 Y N 0.568 120.830 120.300 -0.062 0.000 2.256 243 Y HA -0.270 4.278 4.550 -0.003 0.000 0.288 243 Y C 2.103 177.956 175.900 -0.078 0.000 1.155 243 Y CA 1.423 59.483 58.100 -0.068 0.000 1.203 243 Y CB 0.090 38.517 38.460 -0.055 0.000 0.980 243 Y HN 0.047 nan 8.280 nan 0.000 0.530 244 M N 0.430 120.082 119.600 0.087 0.000 2.267 244 M HA -0.226 4.252 4.480 -0.003 0.000 0.263 244 M C 1.267 177.511 176.300 -0.094 0.000 1.063 244 M CA 1.830 57.140 55.300 0.016 0.000 1.090 244 M CB -0.589 32.047 32.600 0.061 0.000 1.392 244 M HN 0.367 nan 8.290 nan 0.000 0.422 245 N N -1.536 117.112 118.700 -0.086 0.000 2.333 245 N HA 0.182 4.920 4.740 -0.003 0.000 0.183 245 N C -0.349 174.984 175.510 -0.295 0.000 1.030 245 N CA 0.371 53.364 53.050 -0.095 0.000 0.867 245 N CB 0.307 38.852 38.487 0.097 0.000 1.027 245 N HN 0.187 nan 8.380 nan 0.000 0.435 246 L N 2.655 123.731 121.223 -0.246 0.000 2.387 246 L HA 0.373 4.711 4.340 -0.003 0.000 0.259 246 L C -2.415 174.153 176.870 -0.503 0.000 1.050 246 L CA -1.592 53.072 54.840 -0.294 0.000 0.922 246 L CB 1.396 43.359 42.059 -0.160 0.000 1.280 246 L HN -0.078 nan 8.230 nan 0.000 0.449 247 P HA 0.078 nan 4.420 nan 0.000 0.249 247 P C 0.947 177.781 177.300 -0.777 0.000 1.737 247 P CA 0.569 62.901 63.100 -1.280 0.000 1.128 247 P CB 0.661 31.832 31.700 -0.882 0.000 1.942 248 G N 4.479 112.988 108.800 -0.485 0.000 2.685 248 G HA2 -0.408 3.550 3.960 -0.003 0.000 0.329 248 G HA3 -0.408 3.550 3.960 -0.003 0.000 0.329 248 G C 0.919 175.770 174.900 -0.083 0.000 1.271 248 G CA 0.534 45.612 45.100 -0.037 0.000 1.003 248 G HN 0.439 nan 8.290 nan 0.000 0.549 249 I N 2.342 122.888 120.570 -0.041 0.000 2.567 249 I HA 0.145 4.313 4.170 -0.003 0.000 0.257 249 I C 2.982 179.044 176.117 -0.092 0.000 1.184 249 I CA 2.102 63.361 61.300 -0.068 0.000 1.451 249 I CB -0.338 37.638 38.000 -0.041 0.000 1.089 249 I HN 0.699 nan 8.210 nan 0.000 0.441 250 A N -0.656 122.095 122.820 -0.115 0.000 2.186 250 A HA -0.154 4.164 4.320 -0.003 0.000 0.219 250 A C 2.346 179.838 177.584 -0.153 0.000 1.159 250 A CA 1.530 53.493 52.037 -0.123 0.000 0.680 250 A CB -0.922 17.973 19.000 -0.175 0.000 0.787 250 A HN 0.323 nan 8.150 nan 0.000 0.467 251 V N -0.854 118.947 119.914 -0.188 0.000 2.871 251 V HA -0.080 4.038 4.120 -0.003 0.000 0.256 251 V C 2.088 178.025 176.094 -0.262 0.000 1.082 251 V CA 1.736 63.892 62.300 -0.240 0.000 1.105 251 V CB -0.171 31.538 31.823 -0.190 0.000 0.713 251 V HN 0.638 nan 8.190 nan 0.000 0.473 252 L N -0.838 120.280 121.223 -0.174 0.000 2.537 252 L HA 0.281 4.619 4.340 -0.003 0.000 0.224 252 L C 1.724 178.725 176.870 0.219 0.000 1.065 252 L CA 0.702 55.481 54.840 -0.101 0.000 0.860 252 L CB 0.179 42.133 42.059 -0.176 0.000 1.086 252 L HN 0.342 nan 8.230 nan 0.000 0.482 253 I N -4.398 116.271 120.570 0.164 0.000 4.338 253 I HA 0.482 4.650 4.170 -0.003 0.000 0.329 253 I C 0.848 177.081 176.117 0.193 0.000 1.378 253 I CA -0.205 61.223 61.300 0.213 0.000 1.170 253 I CB 0.249 38.280 38.000 0.052 0.000 1.206 253 I HN -0.027 nan 8.210 nan 0.000 0.432 254 G N 0.882 109.782 108.800 0.167 0.000 3.175 254 G HA2 0.426 4.384 3.960 -0.003 0.000 0.153 254 G HA3 0.426 4.384 3.960 -0.003 0.000 0.153 254 G C 0.905 175.866 174.900 0.101 0.000 1.216 254 G CA 0.027 45.168 45.100 0.068 0.000 0.943 254 G HN 0.042 nan 8.290 nan 0.000 0.611 255 G N -0.200 108.587 108.800 -0.020 0.000 2.485 255 G HA2 -0.161 3.797 3.960 -0.003 0.000 0.221 255 G HA3 -0.161 3.797 3.960 -0.003 0.000 0.221 255 G C 1.705 176.593 174.900 -0.020 0.000 1.115 255 G CA 1.255 46.346 45.100 -0.016 0.000 0.751 255 G HN 0.387 nan 8.290 nan 0.000 0.567 256 L N -0.641 120.499 121.223 -0.137 0.000 2.131 256 L HA 0.058 4.396 4.340 -0.003 0.000 0.210 256 L C 2.402 179.162 176.870 -0.182 0.000 1.092 256 L CA 1.261 55.933 54.840 -0.279 0.000 0.759 256 L CB -0.531 41.234 42.059 -0.489 0.000 0.903 256 L HN 0.438 nan 8.230 nan 0.000 0.435 257 W N -1.401 119.885 121.300 -0.023 0.000 2.363 257 W HA -0.147 4.511 4.660 -0.003 0.000 0.296 257 W C 2.429 179.016 176.519 0.113 0.000 1.212 257 W CA 1.308 58.680 57.345 0.045 0.000 1.260 257 W CB -0.566 28.909 29.460 0.026 0.000 1.131 257 W HN -0.082 nan 8.180 nan 0.000 0.530 258 V N 0.586 120.678 119.914 0.296 0.000 2.295 258 V HA -0.316 3.802 4.120 -0.003 0.000 0.246 258 V C 2.376 178.642 176.094 0.286 0.000 1.049 258 V CA 2.002 64.461 62.300 0.265 0.000 1.024 258 V CB -1.682 30.243 31.823 0.170 0.000 0.648 258 V HN 0.220 nan 8.190 nan 0.000 0.447 259 A N 0.713 123.656 122.820 0.206 0.000 1.865 259 A HA -0.259 4.059 4.320 -0.003 0.000 0.217 259 A C 2.104 179.884 177.584 0.326 0.000 1.191 259 A CA 2.343 54.517 52.037 0.228 0.000 0.623 259 A CB -0.734 18.359 19.000 0.155 0.000 0.826 259 A HN 0.594 nan 8.150 nan 0.000 0.444 260 N N -0.061 118.806 118.700 0.278 0.000 2.135 260 N HA -0.039 4.699 4.740 -0.003 0.000 0.186 260 N C 1.706 177.517 175.510 0.501 0.000 1.027 260 N CA 1.320 54.608 53.050 0.397 0.000 0.849 260 N CB -0.532 38.104 38.487 0.248 0.000 1.002 260 N HN 0.475 nan 8.380 nan 0.000 0.425 261 L N -0.293 121.205 121.223 0.457 0.000 2.083 261 L HA -0.175 4.163 4.340 -0.003 0.000 0.209 261 L C 2.318 179.514 176.870 0.543 0.000 1.083 261 L CA 1.067 56.174 54.840 0.444 0.000 0.752 261 L CB -0.470 41.881 42.059 0.487 0.000 0.899 261 L HN 0.150 nan 8.230 nan 0.000 0.433 262 Y N -0.723 119.851 120.300 0.456 0.000 2.200 262 Y HA -0.346 4.202 4.550 -0.003 0.000 0.290 262 Y C 2.613 178.727 175.900 0.357 0.000 1.137 262 Y CA 1.651 60.035 58.100 0.473 0.000 1.163 262 Y CB -0.383 38.307 38.460 0.384 0.000 0.988 262 Y HN 0.135 nan 8.280 nan 0.000 0.518 263 Y N -0.975 119.458 120.300 0.221 0.000 2.089 263 Y HA -0.257 4.291 4.550 -0.003 0.000 0.282 263 Y C 1.766 177.525 175.900 -0.235 0.000 1.139 263 Y CA 2.143 60.194 58.100 -0.081 0.000 1.123 263 Y CB -0.830 37.534 38.460 -0.159 0.000 0.980 263 Y HN 0.170 nan 8.280 nan 0.000 0.493 264 W N -0.496 120.858 121.300 0.089 0.000 2.480 264 W HA 0.132 4.790 4.660 -0.004 0.000 0.299 264 W C 2.711 179.113 176.519 -0.194 0.000 1.187 264 W CA 1.127 58.429 57.345 -0.072 0.000 1.347 264 W CB -0.949 28.551 29.460 0.066 0.000 1.121 264 W HN 0.119 nan 8.180 nan 0.000 0.533 265 G N -0.360 108.452 108.800 0.019 0.000 2.402 265 G HA2 -0.191 3.767 3.960 -0.003 0.000 0.216 265 G HA3 -0.191 3.767 3.960 -0.003 0.000 0.216 265 G C 1.122 175.711 174.900 -0.520 0.000 1.162 265 G CA 1.091 45.965 45.100 -0.377 0.000 0.777 265 G HN 0.225 nan 8.290 nan 0.000 0.539 266 F N -0.356 119.561 119.950 -0.055 0.000 2.549 266 F HA 0.212 4.737 4.527 -0.004 0.000 0.275 266 F C 2.187 177.662 175.800 -0.540 0.000 0.990 266 F CA 0.273 58.104 58.000 -0.282 0.000 1.274 266 F CB -0.442 38.406 39.000 -0.254 0.000 1.064 266 F HN 0.107 nan 8.300 nan 0.000 0.715 267 N N 0.609 119.040 118.700 -0.449 0.000 2.069 267 N HA -0.185 4.553 4.740 -0.003 0.000 0.191 267 N C 0.544 175.484 175.510 -0.949 0.000 1.031 267 N CA 0.936 53.578 53.050 -0.680 0.000 0.852 267 N CB -0.292 37.808 38.487 -0.645 0.000 1.018 267 N HN 0.159 nan 8.380 nan 0.000 0.423 268 Q N 0.040 119.407 119.800 -0.722 0.000 2.362 268 Q HA -0.141 4.197 4.340 -0.003 0.000 0.305 268 Q C -0.079 175.588 176.000 -0.556 0.000 1.120 268 Q CA 0.407 55.858 55.803 -0.585 0.000 1.011 268 Q CB 0.149 28.603 28.738 -0.472 0.000 1.048 268 Q HN 0.608 nan 8.270 nan 0.000 0.386 269 Y N 1.804 121.985 120.300 -0.198 0.000 2.397 269 Y HA -0.049 4.498 4.550 -0.004 0.000 0.292 269 Y C 1.705 177.539 175.900 -0.110 0.000 1.115 269 Y CA 0.165 58.169 58.100 -0.160 0.000 1.208 269 Y CB 0.108 38.495 38.460 -0.122 0.000 1.046 269 Y HN 0.564 nan 8.280 nan 0.000 0.552 270 I N -0.090 120.506 120.570 0.044 0.000 2.335 270 I HA -0.308 3.860 4.170 -0.003 0.000 0.251 270 I C 2.300 178.436 176.117 0.032 0.000 1.129 270 I CA 1.471 62.795 61.300 0.040 0.000 1.402 270 I CB -0.280 37.741 38.000 0.035 0.000 1.069 270 I HN 0.220 nan 8.210 nan 0.000 0.424 271 I N 0.080 120.649 120.570 -0.003 0.000 2.394 271 I HA -0.312 3.856 4.170 -0.003 0.000 0.251 271 I C 2.359 178.489 176.117 0.023 0.000 1.136 271 I CA 1.546 62.868 61.300 0.037 0.000 1.425 271 I CB 0.078 38.112 38.000 0.057 0.000 1.079 271 I HN 0.233 nan 8.210 nan 0.000 0.425 272 Q N -0.102 119.682 119.800 -0.027 0.000 2.123 272 Q HA -0.048 4.290 4.340 -0.003 0.000 0.196 272 Q C 2.288 178.320 176.000 0.052 0.000 0.958 272 Q CA 1.201 57.001 55.803 -0.006 0.000 0.841 272 Q CB -0.078 28.610 28.738 -0.084 0.000 0.915 272 Q HN 0.355 nan 8.270 nan 0.000 0.455 273 R N -0.503 120.029 120.500 0.053 0.000 2.073 273 R HA -0.055 4.283 4.340 -0.003 0.000 0.234 273 R C 2.057 178.387 176.300 0.049 0.000 1.134 273 R CA 1.733 57.866 56.100 0.056 0.000 0.952 273 R CB -0.430 29.901 30.300 0.051 0.000 0.850 273 R HN 0.166 nan 8.270 nan 0.000 0.433 274 T N 1.493 116.078 114.554 0.052 0.000 3.035 274 T HA -0.023 4.325 4.350 -0.003 0.000 0.268 274 T C 1.677 176.408 174.700 0.052 0.000 1.109 274 T CA 0.558 62.689 62.100 0.051 0.000 1.119 274 T CB 0.040 68.946 68.868 0.063 0.000 0.900 274 T HN 0.151 nan 8.240 nan 0.000 0.503 275 L N 0.934 122.193 121.223 0.061 0.000 2.068 275 L HA 0.172 4.510 4.340 -0.003 0.000 0.204 275 L C 2.693 179.595 176.870 0.054 0.000 1.076 275 L CA 0.976 55.853 54.840 0.063 0.000 0.753 275 L CB -0.527 41.576 42.059 0.073 0.000 0.910 275 L HN 0.219 nan 8.230 nan 0.000 0.439 276 A N 0.074 122.931 122.820 0.061 0.000 2.159 276 A HA -0.290 4.028 4.320 -0.003 0.000 0.222 276 A C 2.342 179.948 177.584 0.037 0.000 1.163 276 A CA 1.757 53.831 52.037 0.061 0.000 0.664 276 A CB -0.917 18.140 19.000 0.095 0.000 0.803 276 A HN 0.628 nan 8.150 nan 0.000 0.470 277 A N -1.431 121.403 122.820 0.023 0.000 1.898 277 A HA 0.113 4.431 4.320 -0.003 0.000 0.216 277 A C 1.593 179.178 177.584 0.002 0.000 1.181 277 A CA 1.959 54.000 52.037 0.006 0.000 0.620 277 A CB -0.125 18.870 19.000 -0.008 0.000 0.819 277 A HN 0.497 nan 8.150 nan 0.000 0.442 278 K N -1.112 119.291 120.400 0.006 0.000 2.082 278 K HA 0.492 4.810 4.320 -0.003 0.000 0.246 278 K C 0.460 177.068 176.600 0.014 0.000 1.061 278 K CA 0.093 56.383 56.287 0.005 0.000 0.952 278 K CB 1.010 33.510 32.500 -0.000 0.000 1.513 278 K HN 0.218 nan 8.250 nan 0.000 0.631 279 S N -0.682 115.025 115.700 0.012 0.000 2.614 279 S HA 0.096 4.564 4.470 -0.003 0.000 0.265 279 S C 1.159 175.765 174.600 0.010 0.000 1.303 279 S CA -0.350 57.855 58.200 0.008 0.000 1.000 279 S CB 0.985 64.187 63.200 0.002 0.000 0.935 279 S HN 0.262 nan 8.310 nan 0.000 0.551 280 V N 2.157 122.070 119.914 -0.002 0.000 2.270 280 V HA -0.109 4.009 4.120 -0.003 0.000 0.245 280 V C 2.962 179.041 176.094 -0.025 0.000 1.043 280 V CA 2.272 64.566 62.300 -0.010 0.000 1.014 280 V CB -1.409 30.398 31.823 -0.026 0.000 0.645 280 V HN 1.051 nan 8.190 nan 0.000 0.447 281 S N -0.050 115.626 115.700 -0.040 0.000 2.368 281 S HA -0.337 4.131 4.470 -0.003 0.000 0.226 281 S C 2.081 176.674 174.600 -0.011 0.000 1.044 281 S CA 2.469 60.639 58.200 -0.051 0.000 1.062 281 S CB -0.373 62.799 63.200 -0.047 0.000 0.931 281 S HN 0.669 nan 8.310 nan 0.000 0.440 282 E N 0.797 121.005 120.200 0.013 0.000 2.110 282 E HA -0.001 4.347 4.350 -0.003 0.000 0.193 282 E C 1.921 178.581 176.600 0.101 0.000 0.988 282 E CA 1.447 57.878 56.400 0.053 0.000 0.804 282 E CB -0.635 29.098 29.700 0.055 0.000 0.745 282 E HN 0.581 nan 8.360 nan 0.000 0.458 283 A N 0.001 122.867 122.820 0.077 0.000 2.016 283 A HA -0.097 4.221 4.320 -0.003 0.000 0.217 283 A C 2.020 179.683 177.584 0.131 0.000 1.162 283 A CA 1.062 53.160 52.037 0.102 0.000 0.662 283 A CB -0.319 18.723 19.000 0.070 0.000 0.812 283 A HN 0.299 nan 8.150 nan 0.000 0.450 284 Q N -0.219 119.635 119.800 0.089 0.000 2.224 284 Q HA -0.099 4.239 4.340 -0.003 0.000 0.203 284 Q C 1.769 177.966 176.000 0.328 0.000 0.970 284 Q CA 1.157 57.030 55.803 0.116 0.000 0.865 284 Q CB -0.119 28.517 28.738 -0.170 0.000 0.922 284 Q HN 0.560 nan 8.270 nan 0.000 0.445 285 K N -0.169 120.371 120.400 0.233 0.000 2.211 285 K HA -0.094 4.224 4.320 -0.003 0.000 0.203 285 K C 2.009 178.804 176.600 0.324 0.000 1.050 285 K CA 1.088 57.491 56.287 0.192 0.000 0.945 285 K CB -0.100 32.393 32.500 -0.012 0.000 0.732 285 K HN 0.269 nan 8.250 nan 0.000 0.451 286 G N 1.505 110.518 108.800 0.355 0.000 2.394 286 G HA2 -0.166 3.792 3.960 -0.003 0.000 0.215 286 G HA3 -0.166 3.792 3.960 -0.003 0.000 0.215 286 G C 1.443 176.560 174.900 0.361 0.000 1.165 286 G CA 0.195 45.542 45.100 0.411 0.000 0.784 286 G HN 0.049 nan 8.290 nan 0.000 0.535 287 I N 0.897 121.632 120.570 0.275 0.000 2.226 287 I HA -0.089 4.079 4.170 -0.003 0.000 0.245 287 I C 2.822 179.042 176.117 0.170 0.000 1.100 287 I CA 0.706 62.130 61.300 0.207 0.000 1.374 287 I CB -1.311 36.820 38.000 0.219 0.000 1.057 287 I HN 0.082 nan 8.210 nan 0.000 0.413 288 V N 0.565 120.602 119.914 0.205 0.000 2.515 288 V HA -0.272 3.846 4.120 -0.003 0.000 0.250 288 V C 2.385 178.583 176.094 0.172 0.000 1.058 288 V CA 1.444 63.761 62.300 0.028 0.000 1.064 288 V CB -0.432 31.223 31.823 -0.281 0.000 0.675 288 V HN 0.309 nan 8.190 nan 0.000 0.461 289 F N 1.424 121.481 119.950 0.179 0.000 2.146 289 F HA 0.009 4.534 4.527 -0.003 0.000 0.298 289 F C 2.220 178.195 175.800 0.291 0.000 1.096 289 F CA 1.511 59.701 58.000 0.317 0.000 1.275 289 F CB -0.772 38.543 39.000 0.525 0.000 1.008 289 F HN 0.154 nan 8.300 nan 0.000 0.480 290 A N 0.528 123.442 122.820 0.156 0.000 1.940 290 A HA -0.093 4.225 4.320 -0.003 0.000 0.219 290 A C 2.423 179.947 177.584 -0.100 0.000 1.176 290 A CA 1.860 53.895 52.037 -0.004 0.000 0.631 290 A CB -1.559 17.481 19.000 0.066 0.000 0.814 290 A HN 0.509 nan 8.150 nan 0.000 0.446 291 A N -1.100 121.674 122.820 -0.076 0.000 1.933 291 A HA -0.015 4.303 4.320 -0.003 0.000 0.218 291 A C 2.034 179.586 177.584 -0.053 0.000 1.175 291 A CA 1.584 53.553 52.037 -0.113 0.000 0.628 291 A CB -0.679 18.263 19.000 -0.097 0.000 0.814 291 A HN 0.807 nan 8.150 nan 0.000 0.444 292 F N 0.753 120.631 119.950 -0.120 0.000 2.146 292 F HA -0.063 4.461 4.527 -0.004 0.000 0.298 292 F C 1.720 177.442 175.800 -0.131 0.000 1.096 292 F CA 1.503 59.439 58.000 -0.106 0.000 1.275 292 F CB -0.296 38.676 39.000 -0.048 0.000 1.008 292 F HN 0.117 nan 8.300 nan 0.000 0.480 293 L N 0.269 121.210 121.223 -0.470 0.000 2.275 293 L HA -0.121 4.217 4.340 -0.003 0.000 0.215 293 L C 2.730 179.445 176.870 -0.257 0.000 1.119 293 L CA 0.864 55.424 54.840 -0.468 0.000 0.790 293 L CB -1.250 40.602 42.059 -0.346 0.000 0.919 293 L HN 0.288 nan 8.230 nan 0.000 0.443 294 A N 0.330 123.050 122.820 -0.166 0.000 2.015 294 A HA -0.091 4.226 4.320 -0.003 0.000 0.219 294 A C 2.208 179.812 177.584 0.033 0.000 1.163 294 A CA 1.123 53.140 52.037 -0.033 0.000 0.646 294 A CB -0.473 18.507 19.000 -0.034 0.000 0.806 294 A HN 0.410 nan 8.150 nan 0.000 0.448 295 L N -0.542 120.622 121.223 -0.099 0.000 2.240 295 L HA -0.075 4.263 4.340 -0.003 0.000 0.211 295 L C 2.044 178.980 176.870 0.110 0.000 1.106 295 L CA 0.319 55.109 54.840 -0.083 0.000 0.793 295 L CB -0.372 41.490 42.059 -0.328 0.000 0.927 295 L HN 0.269 nan 8.230 nan 0.000 0.446 296 I N -0.806 119.748 120.570 -0.026 0.000 2.400 296 I HA -0.125 4.043 4.170 -0.003 0.000 0.248 296 I C 2.599 178.811 176.117 0.159 0.000 1.109 296 I CA 0.894 62.264 61.300 0.116 0.000 1.425 296 I CB -0.886 37.071 38.000 -0.073 0.000 1.094 296 I HN 0.003 nan 8.210 nan 0.000 0.425 297 V N 2.458 122.397 119.914 0.041 0.000 2.278 297 V HA -0.229 3.889 4.120 -0.003 0.000 0.251 297 V C -0.036 176.000 176.094 -0.096 0.000 1.062 297 V CA 2.375 64.661 62.300 -0.023 0.000 1.038 297 V CB -2.157 29.637 31.823 -0.049 0.000 0.646 297 V HN 0.259 nan 8.190 nan 0.000 0.447 298 P HA -0.194 nan 4.420 nan 0.000 0.215 298 P C 1.587 178.737 177.300 -0.250 0.000 1.163 298 P CA 1.679 64.568 63.100 -0.352 0.000 0.894 298 P CB -0.254 31.066 31.700 -0.633 0.000 0.791 299 F N -1.742 118.230 119.950 0.037 0.000 2.411 299 F HA -0.149 4.376 4.527 -0.004 0.000 0.299 299 F C 2.073 177.916 175.800 0.071 0.000 1.077 299 F CA 0.682 58.732 58.000 0.082 0.000 1.439 299 F CB -0.794 38.284 39.000 0.130 0.000 1.085 299 F HN -0.087 nan 8.300 nan 0.000 0.564 300 L N -0.994 120.315 121.223 0.144 0.000 2.262 300 L HA -0.016 4.321 4.340 -0.003 0.000 0.197 300 L C 2.301 179.148 176.870 -0.038 0.000 1.073 300 L CA 0.592 55.503 54.840 0.118 0.000 0.800 300 L CB -0.525 41.573 42.059 0.065 0.000 0.987 300 L HN 0.055 nan 8.230 nan 0.000 0.470 301 V N -4.728 114.974 119.914 -0.354 0.000 2.949 301 V HA 0.065 4.183 4.120 -0.003 0.000 0.245 301 V C 1.968 177.872 176.094 -0.317 0.000 1.086 301 V CA 0.358 62.290 62.300 -0.614 0.000 1.097 301 V CB 0.123 31.439 31.823 -0.844 0.000 0.762 301 V HN 0.101 nan 8.190 nan 0.000 0.470 302 V N -0.106 119.662 119.914 -0.244 0.000 2.283 302 V HA -0.021 4.097 4.120 -0.003 0.000 0.239 302 V C 2.437 178.498 176.094 -0.054 0.000 1.035 302 V CA 1.682 63.861 62.300 -0.202 0.000 1.018 302 V CB -0.393 31.244 31.823 -0.309 0.000 0.658 302 V HN 0.473 nan 8.190 nan 0.000 0.459 303 L N 0.969 122.205 121.223 0.022 0.000 2.082 303 L HA -0.209 4.129 4.340 -0.003 0.000 0.223 303 L C -0.186 176.799 176.870 0.192 0.000 1.086 303 L CA 2.740 57.672 54.840 0.153 0.000 0.793 303 L CB -1.737 40.475 42.059 0.256 0.000 0.896 303 L HN 0.276 nan 8.230 nan 0.000 0.441 304 P HA -0.136 nan 4.420 nan 0.000 0.216 304 P C 1.632 179.106 177.300 0.291 0.000 1.153 304 P CA 1.866 65.145 63.100 0.298 0.000 0.858 304 P CB -0.409 31.552 31.700 0.435 0.000 0.789 305 G N -0.325 108.617 108.800 0.236 0.000 2.440 305 G HA2 -0.240 3.718 3.960 -0.003 0.000 0.218 305 G HA3 -0.240 3.718 3.960 -0.003 0.000 0.218 305 G C 1.480 176.545 174.900 0.275 0.000 1.154 305 G CA 0.723 45.975 45.100 0.253 0.000 0.767 305 G HN 0.249 nan 8.290 nan 0.000 0.552 306 I N 1.414 122.088 120.570 0.174 0.000 2.202 306 I HA -0.120 4.048 4.170 -0.003 0.000 0.242 306 I C 3.315 179.554 176.117 0.203 0.000 1.091 306 I CA 0.971 62.337 61.300 0.110 0.000 1.368 306 I CB -0.410 37.555 38.000 -0.057 0.000 1.058 306 I HN 0.215 nan 8.210 nan 0.000 0.410 307 A N 1.106 124.073 122.820 0.245 0.000 1.892 307 A HA -0.260 4.058 4.320 -0.003 0.000 0.218 307 A C 2.582 180.346 177.584 0.301 0.000 1.188 307 A CA 2.359 54.557 52.037 0.269 0.000 0.631 307 A CB -1.088 18.072 19.000 0.267 0.000 0.822 307 A HN 0.455 nan 8.150 nan 0.000 0.447 308 A N -1.456 121.567 122.820 0.338 0.000 1.892 308 A HA -0.179 4.139 4.320 -0.003 0.000 0.218 308 A C 2.164 179.920 177.584 0.287 0.000 1.188 308 A CA 1.891 54.148 52.037 0.366 0.000 0.631 308 A CB -0.983 18.217 19.000 0.333 0.000 0.822 308 A HN 0.829 nan 8.150 nan 0.000 0.447 309 Y N 0.741 121.199 120.300 0.263 0.000 2.097 309 Y HA -0.242 4.306 4.550 -0.003 0.000 0.282 309 Y C 2.381 178.289 175.900 0.013 0.000 1.152 309 Y CA 2.258 60.453 58.100 0.158 0.000 1.136 309 Y CB -0.544 37.798 38.460 -0.196 0.000 0.975 309 Y HN 0.064 nan 8.280 nan 0.000 0.498 310 V N 0.728 120.691 119.914 0.083 0.000 2.282 310 V HA -0.371 3.747 4.120 -0.003 0.000 0.249 310 V C 2.356 178.453 176.094 0.004 0.000 1.057 310 V CA 2.354 64.674 62.300 0.035 0.000 1.032 310 V CB -0.765 31.149 31.823 0.151 0.000 0.645 310 V HN 0.489 nan 8.190 nan 0.000 0.447 311 I N -0.613 120.028 120.570 0.117 0.000 2.133 311 I HA -0.219 3.949 4.170 -0.003 0.000 0.238 311 I C 2.620 178.778 176.117 0.069 0.000 1.074 311 I CA 1.911 63.329 61.300 0.196 0.000 1.342 311 I CB -0.776 37.483 38.000 0.432 0.000 1.053 311 I HN 0.228 nan 8.210 nan 0.000 0.404 312 T N 0.352 114.873 114.554 -0.055 0.000 2.685 312 T HA -0.199 4.149 4.350 -0.003 0.000 0.268 312 T C 1.912 176.490 174.700 -0.204 0.000 1.034 312 T CA 2.077 64.048 62.100 -0.215 0.000 1.149 312 T CB -0.284 68.388 68.868 -0.326 0.000 0.860 312 T HN 0.549 nan 8.240 nan 0.000 0.449 313 S N 0.011 115.528 115.700 -0.305 0.000 2.562 313 S HA 0.049 4.517 4.470 -0.003 0.000 0.221 313 S C 0.523 175.026 174.600 -0.162 0.000 0.975 313 S CA -0.104 57.907 58.200 -0.316 0.000 0.918 313 S CB 0.046 62.880 63.200 -0.610 0.000 0.772 313 S HN 0.355 nan 8.310 nan 0.000 0.531 314 D N 2.884 123.224 120.400 -0.100 0.000 2.317 314 D HA 0.269 4.907 4.640 -0.003 0.000 0.234 314 D C -1.699 174.584 176.300 -0.028 0.000 1.112 314 D CA -2.050 51.921 54.000 -0.048 0.000 0.840 314 D CB 2.032 42.816 40.800 -0.025 0.000 1.078 314 D HN 0.067 nan 8.370 nan 0.000 0.486 315 P HA -0.088 nan 4.420 nan 0.000 0.224 315 P C 1.213 178.508 177.300 -0.008 0.000 1.157 315 P CA 0.673 63.763 63.100 -0.017 0.000 0.799 315 P CB 0.600 32.288 31.700 -0.020 0.000 0.809 316 Q N 0.020 119.810 119.800 -0.016 0.000 2.049 316 Q HA -0.050 4.288 4.340 -0.003 0.000 0.198 316 Q C 2.269 178.258 176.000 -0.018 0.000 0.971 316 Q CA 1.009 56.800 55.803 -0.021 0.000 0.833 316 Q CB -0.472 28.245 28.738 -0.036 0.000 0.896 316 Q HN 0.173 nan 8.270 nan 0.000 0.434 317 L N 0.032 121.243 121.223 -0.020 0.000 2.141 317 L HA -0.169 4.169 4.340 -0.003 0.000 0.209 317 L C 2.466 179.426 176.870 0.150 0.000 1.094 317 L CA 0.502 55.345 54.840 0.004 0.000 0.763 317 L CB -0.215 41.839 42.059 -0.008 0.000 0.908 317 L HN 0.365 nan 8.230 nan 0.000 0.437 318 M N -0.698 118.962 119.600 0.100 0.000 2.156 318 M HA -0.075 4.403 4.480 -0.003 0.000 0.264 318 M C 2.558 178.899 176.300 0.069 0.000 1.067 318 M CA 1.743 57.102 55.300 0.099 0.000 1.131 318 M CB -1.322 31.306 32.600 0.046 0.000 1.368 318 M HN 0.234 nan 8.290 nan 0.000 0.416 319 A N -0.876 121.968 122.820 0.041 0.000 2.019 319 A HA -0.129 4.189 4.320 -0.003 0.000 0.219 319 A C 2.495 180.099 177.584 0.034 0.000 1.164 319 A CA 2.023 54.075 52.037 0.026 0.000 0.644 319 A CB -0.834 18.172 19.000 0.011 0.000 0.805 319 A HN 0.488 nan 8.150 nan 0.000 0.449 320 S N -0.453 115.283 115.700 0.059 0.000 2.368 320 S HA -0.115 4.353 4.470 -0.003 0.000 0.225 320 S C 1.881 176.532 174.600 0.086 0.000 1.030 320 S CA 1.558 59.809 58.200 0.084 0.000 0.999 320 S CB -0.433 62.837 63.200 0.116 0.000 0.844 320 S HN 0.511 nan 8.310 nan 0.000 0.459 321 L N 0.663 121.926 121.223 0.066 0.000 2.072 321 L HA 0.211 4.549 4.340 -0.003 0.000 0.205 321 L C 1.728 178.567 176.870 -0.052 0.000 1.079 321 L CA 0.528 55.328 54.840 -0.067 0.000 0.752 321 L CB -1.242 40.718 42.059 -0.165 0.000 0.906 321 L HN 0.602 nan 8.230 nan 0.000 0.436 322 G N -0.135 108.657 108.800 -0.013 0.000 2.645 322 G HA2 -0.232 3.726 3.960 -0.003 0.000 0.239 322 G HA3 -0.232 3.726 3.960 -0.003 0.000 0.239 322 G C -0.526 174.364 174.900 -0.016 0.000 1.331 322 G CA -0.243 44.850 45.100 -0.011 0.000 0.890 322 G HN 0.209 nan 8.290 nan 0.000 0.572 331 S N -0.305 115.291 115.700 -0.173 0.000 2.740 331 S HA 0.808 5.276 4.470 -0.003 0.000 0.300 331 S C 1.038 175.808 174.600 0.282 0.000 1.147 331 S CA -0.132 58.121 58.200 0.089 0.000 0.871 331 S CB 1.541 64.756 63.200 0.025 0.000 1.173 331 S HN 0.599 nan 8.310 nan 0.000 0.510 332 A N 0.627 123.591 122.820 0.241 0.000 1.902 332 A HA 0.273 4.591 4.320 -0.003 0.000 0.217 332 A C 2.216 179.894 177.584 0.156 0.000 1.181 332 A CA 1.761 53.924 52.037 0.211 0.000 0.623 332 A CB -1.579 17.492 19.000 0.118 0.000 0.818 332 A HN 1.440 nan 8.150 nan 0.000 0.443 333 A N -0.976 121.908 122.820 0.107 0.000 2.119 333 A HA 0.026 4.343 4.320 -0.003 0.000 0.217 333 A C 0.973 178.613 177.584 0.094 0.000 1.153 333 A CA 0.892 52.977 52.037 0.080 0.000 0.692 333 A CB -0.122 18.909 19.000 0.052 0.000 0.799 333 A HN 0.462 nan 8.150 nan 0.000 0.458 334 N N -0.782 117.974 118.700 0.094 0.000 2.646 334 N HA 0.340 5.078 4.740 -0.003 0.000 0.303 334 N C 0.797 176.327 175.510 0.034 0.000 1.921 334 N CA 0.628 53.726 53.050 0.081 0.000 0.872 334 N CB 1.050 39.559 38.487 0.037 0.000 1.327 334 N HN 0.285 nan 8.380 nan 0.000 0.492 335 A N 0.449 123.339 122.820 0.117 0.000 1.940 335 A HA -0.146 4.172 4.320 -0.003 0.000 0.219 335 A C 1.488 179.103 177.584 0.051 0.000 1.176 335 A CA 1.273 53.398 52.037 0.145 0.000 0.631 335 A CB -0.050 19.144 19.000 0.324 0.000 0.814 335 A HN 0.205 nan 8.150 nan 0.000 0.446 336 D N -0.331 120.130 120.400 0.102 0.000 2.392 336 D HA -0.054 4.584 4.640 -0.003 0.000 0.228 336 D C 1.324 177.654 176.300 0.049 0.000 1.003 336 D CA 0.665 54.725 54.000 0.100 0.000 0.917 336 D CB -0.097 40.791 40.800 0.147 0.000 0.890 336 D HN 0.521 nan 8.370 nan 0.000 0.532 337 K N 0.578 120.968 120.400 -0.016 0.000 2.418 337 K HA 0.082 4.400 4.320 -0.003 0.000 0.195 337 K C 2.013 178.628 176.600 0.025 0.000 1.035 337 K CA 0.181 56.458 56.287 -0.016 0.000 1.003 337 K CB 0.291 32.750 32.500 -0.068 0.000 0.793 337 K HN -0.014 nan 8.250 nan 0.000 0.494 338 A N 1.185 123.988 122.820 -0.029 0.000 1.849 338 A HA -0.256 4.062 4.320 -0.003 0.000 0.217 338 A C 2.044 179.784 177.584 0.260 0.000 1.202 338 A CA 1.597 53.663 52.037 0.048 0.000 0.629 338 A CB -0.891 18.118 19.000 0.016 0.000 0.834 338 A HN 0.397 nan 8.150 nan 0.000 0.447 339 Y N 1.204 121.591 120.300 0.144 0.000 2.145 339 Y HA -0.062 4.486 4.550 -0.003 0.000 0.286 339 Y C -0.671 175.314 175.900 0.143 0.000 1.145 339 Y CA 1.982 60.178 58.100 0.161 0.000 1.148 339 Y CB -1.215 37.348 38.460 0.171 0.000 0.981 339 Y HN 0.270 nan 8.280 nan 0.000 0.507 340 P HA -0.169 nan 4.420 nan 0.000 0.220 340 P C 1.041 178.334 177.300 -0.013 0.000 1.148 340 P CA 1.843 64.933 63.100 -0.017 0.000 0.803 340 P CB -0.398 31.347 31.700 0.075 0.000 0.782 341 W N 0.351 121.587 121.300 -0.106 0.000 2.379 341 W HA -0.115 4.543 4.660 -0.004 0.000 0.307 341 W C 1.901 178.359 176.519 -0.101 0.000 1.200 341 W CA 1.321 58.603 57.345 -0.105 0.000 1.297 341 W CB -0.925 28.473 29.460 -0.103 0.000 1.140 341 W HN -0.224 nan 8.180 nan 0.000 0.507 342 L N 0.338 121.514 121.223 -0.077 0.000 2.017 342 L HA -0.235 4.103 4.340 -0.003 0.000 0.208 342 L C 2.743 179.442 176.870 -0.286 0.000 1.073 342 L CA 2.093 56.795 54.840 -0.230 0.000 0.745 342 L CB -1.509 40.551 42.059 0.003 0.000 0.894 342 L HN 0.132 nan 8.230 nan 0.000 0.432 343 T N -3.325 111.019 114.554 -0.350 0.000 2.897 343 T HA -0.303 4.045 4.350 -0.003 0.000 0.271 343 T C 1.686 176.243 174.700 -0.238 0.000 1.084 343 T CA 1.402 63.304 62.100 -0.330 0.000 1.123 343 T CB -0.292 68.323 68.868 -0.421 0.000 0.865 343 T HN 0.384 nan 8.240 nan 0.000 0.496 344 Q N -0.685 118.962 119.800 -0.256 0.000 2.230 344 Q HA 0.012 4.350 4.340 -0.003 0.000 0.202 344 Q C 1.739 177.627 176.000 -0.186 0.000 0.963 344 Q CA 0.705 56.367 55.803 -0.235 0.000 0.866 344 Q CB -0.230 28.352 28.738 -0.261 0.000 0.931 344 Q HN 0.588 nan 8.270 nan 0.000 0.452 345 F N 0.768 120.465 119.950 -0.421 0.000 2.558 345 F HA 0.137 4.662 4.527 -0.003 0.000 0.298 345 F C 0.439 176.071 175.800 -0.281 0.000 1.119 345 F CA 0.028 57.785 58.000 -0.406 0.000 1.451 345 F CB -0.215 38.442 39.000 -0.572 0.000 1.091 345 F HN -0.050 nan 8.300 nan 0.000 0.563 351 K N 1.310 121.690 120.400 -0.033 0.000 2.147 351 K HA -0.069 4.248 4.320 -0.003 0.000 0.205 351 K C 1.949 178.561 176.600 0.020 0.000 1.049 351 K CA 1.866 58.133 56.287 -0.034 0.000 0.936 351 K CB -0.314 32.145 32.500 -0.070 0.000 0.722 351 K HN 0.564 nan 8.250 nan 0.000 0.446 352 G N 0.326 109.137 108.800 0.018 0.000 2.404 352 G HA2 -0.177 3.781 3.960 -0.003 0.000 0.214 352 G HA3 -0.177 3.781 3.960 -0.003 0.000 0.214 352 G C 1.462 176.385 174.900 0.039 0.000 1.189 352 G CA 0.851 45.981 45.100 0.050 0.000 0.789 352 G HN 0.167 nan 8.290 nan 0.000 0.533 353 V N 0.817 120.717 119.914 -0.024 0.000 2.295 353 V HA -0.178 3.940 4.120 -0.003 0.000 0.246 353 V C 3.011 179.073 176.094 -0.054 0.000 1.049 353 V CA 1.582 63.818 62.300 -0.106 0.000 1.024 353 V CB -0.837 30.901 31.823 -0.142 0.000 0.648 353 V HN 0.222 nan 8.190 nan 0.000 0.447 354 V N -0.454 119.472 119.914 0.021 0.000 2.295 354 V HA -0.259 3.859 4.120 -0.003 0.000 0.246 354 V C 2.240 178.367 176.094 0.055 0.000 1.049 354 V CA 2.457 64.782 62.300 0.042 0.000 1.024 354 V CB -0.827 31.011 31.823 0.024 0.000 0.648 354 V HN 0.536 nan 8.190 nan 0.000 0.447 355 F N 1.524 121.443 119.950 -0.051 0.000 2.134 355 F HA -0.094 4.431 4.527 -0.003 0.000 0.299 355 F C 2.275 178.059 175.800 -0.026 0.000 1.097 355 F CA 1.145 59.121 58.000 -0.039 0.000 1.264 355 F CB -0.688 38.283 39.000 -0.049 0.000 1.001 355 F HN 0.064 nan 8.300 nan 0.000 0.479 356 A N 0.620 123.324 122.820 -0.192 0.000 1.865 356 A HA -0.108 4.210 4.320 -0.003 0.000 0.217 356 A C 2.487 179.931 177.584 -0.233 0.000 1.191 356 A CA 2.178 54.061 52.037 -0.257 0.000 0.623 356 A CB -1.663 17.248 19.000 -0.149 0.000 0.826 356 A HN 0.511 nan 8.150 nan 0.000 0.444 357 A N -0.440 122.298 122.820 -0.135 0.000 1.883 357 A HA -0.105 4.213 4.320 -0.003 0.000 0.217 357 A C 2.212 179.757 177.584 -0.065 0.000 1.186 357 A CA 1.699 53.707 52.037 -0.048 0.000 0.624 357 A CB -0.689 18.346 19.000 0.059 0.000 0.822 357 A HN 0.479 nan 8.150 nan 0.000 0.444 358 L N -0.808 120.354 121.223 -0.102 0.000 2.017 358 L HA -0.208 4.130 4.340 -0.003 0.000 0.208 358 L C 3.135 179.929 176.870 -0.126 0.000 1.073 358 L CA 1.296 56.094 54.840 -0.071 0.000 0.745 358 L CB -0.557 41.497 42.059 -0.009 0.000 0.894 358 L HN 0.430 nan 8.230 nan 0.000 0.432 359 A N -0.171 122.463 122.820 -0.310 0.000 1.883 359 A HA -0.222 4.096 4.320 -0.003 0.000 0.217 359 A C 2.508 180.008 177.584 -0.140 0.000 1.186 359 A CA 1.964 53.836 52.037 -0.276 0.000 0.624 359 A CB -0.930 17.770 19.000 -0.500 0.000 0.822 359 A HN 0.419 nan 8.150 nan 0.000 0.444 360 A N -0.272 122.464 122.820 -0.141 0.000 1.902 360 A HA 0.149 4.467 4.320 -0.003 0.000 0.217 360 A C 2.518 180.070 177.584 -0.054 0.000 1.181 360 A CA 2.213 54.199 52.037 -0.085 0.000 0.623 360 A CB -1.042 17.921 19.000 -0.061 0.000 0.818 360 A HN 1.087 nan 8.150 nan 0.000 0.443 361 A N 0.038 122.843 122.820 -0.026 0.000 1.877 361 A HA -0.068 4.250 4.320 -0.003 0.000 0.216 361 A C 2.044 179.634 177.584 0.010 0.000 1.186 361 A CA 1.596 53.640 52.037 0.011 0.000 0.620 361 A CB -0.513 18.514 19.000 0.046 0.000 0.822 361 A HN 0.406 nan 8.150 nan 0.000 0.443 362 I N -0.000 120.576 120.570 0.011 0.000 2.163 362 I HA -0.201 3.967 4.170 -0.003 0.000 0.243 362 I C 2.542 178.667 176.117 0.014 0.000 1.085 362 I CA 1.361 62.680 61.300 0.031 0.000 1.347 362 I CB -1.302 36.725 38.000 0.044 0.000 1.044 362 I HN 0.150 nan 8.210 nan 0.000 0.408 363 V N 0.509 120.417 119.914 -0.010 0.000 2.295 363 V HA -0.257 3.861 4.120 -0.003 0.000 0.246 363 V C 2.770 178.763 176.094 -0.169 0.000 1.049 363 V CA 2.042 64.318 62.300 -0.041 0.000 1.024 363 V CB -0.796 31.021 31.823 -0.009 0.000 0.648 363 V HN 0.492 nan 8.190 nan 0.000 0.447 364 S N -0.067 115.511 115.700 -0.203 0.000 2.368 364 S HA -0.214 4.254 4.470 -0.003 0.000 0.225 364 S C 2.157 176.685 174.600 -0.119 0.000 1.030 364 S CA 2.168 60.212 58.200 -0.260 0.000 0.999 364 S CB -0.363 62.752 63.200 -0.142 0.000 0.844 364 S HN 0.599 nan 8.310 nan 0.000 0.459 365 S N 1.615 117.295 115.700 -0.032 0.000 2.368 365 S HA 0.053 4.521 4.470 -0.003 0.000 0.225 365 S C 1.797 176.420 174.600 0.039 0.000 1.030 365 S CA 1.420 59.637 58.200 0.028 0.000 0.999 365 S CB -0.536 62.700 63.200 0.060 0.000 0.844 365 S HN 0.481 nan 8.310 nan 0.000 0.459 366 L N 1.229 122.464 121.223 0.019 0.000 2.027 366 L HA -0.115 4.223 4.340 -0.003 0.000 0.206 366 L C 2.843 179.728 176.870 0.026 0.000 1.074 366 L CA 1.247 56.111 54.840 0.040 0.000 0.745 366 L CB -0.763 41.320 42.059 0.040 0.000 0.898 366 L HN 0.312 nan 8.230 nan 0.000 0.433 367 A N -0.892 121.909 122.820 -0.030 0.000 1.883 367 A HA -0.279 4.039 4.320 -0.003 0.000 0.217 367 A C 2.542 180.140 177.584 0.025 0.000 1.186 367 A CA 2.300 54.332 52.037 -0.007 0.000 0.624 367 A CB -0.929 17.994 19.000 -0.128 0.000 0.822 367 A HN 0.358 nan 8.150 nan 0.000 0.444 368 S N -1.006 114.701 115.700 0.013 0.000 2.359 368 S HA -0.204 4.264 4.470 -0.003 0.000 0.224 368 S C 2.127 176.751 174.600 0.040 0.000 1.035 368 S CA 1.965 60.187 58.200 0.037 0.000 1.018 368 S CB -0.399 62.831 63.200 0.050 0.000 0.876 368 S HN 0.548 nan 8.310 nan 0.000 0.448 369 M N 0.288 119.940 119.600 0.087 0.000 2.117 369 M HA -0.064 4.414 4.480 -0.003 0.000 0.262 369 M C 2.106 178.403 176.300 -0.004 0.000 1.065 369 M CA 1.311 56.696 55.300 0.141 0.000 1.114 369 M CB -0.472 32.293 32.600 0.275 0.000 1.361 369 M HN 0.315 nan 8.290 nan 0.000 0.408 370 L N 0.104 121.339 121.223 0.020 0.000 2.083 370 L HA -0.246 4.092 4.340 -0.003 0.000 0.209 370 L C 2.459 179.306 176.870 -0.039 0.000 1.083 370 L CA 1.071 55.908 54.840 -0.004 0.000 0.752 370 L CB -0.815 41.257 42.059 0.023 0.000 0.899 370 L HN 0.484 nan 8.230 nan 0.000 0.433 371 N N -0.335 118.345 118.700 -0.034 0.000 2.106 371 N HA -0.163 4.575 4.740 -0.003 0.000 0.188 371 N C 1.839 177.287 175.510 -0.103 0.000 1.029 371 N CA 1.727 54.751 53.050 -0.043 0.000 0.848 371 N CB 0.125 38.603 38.487 -0.015 0.000 1.007 371 N HN 0.214 nan 8.380 nan 0.000 0.423 372 S N 0.038 115.630 115.700 -0.180 0.000 2.359 372 S HA -0.105 4.363 4.470 -0.003 0.000 0.224 372 S C 1.955 176.352 174.600 -0.338 0.000 1.035 372 S CA 1.890 59.907 58.200 -0.304 0.000 1.018 372 S CB -0.657 62.270 63.200 -0.454 0.000 0.876 372 S HN 0.515 nan 8.310 nan 0.000 0.448 373 T N 2.507 116.834 114.554 -0.378 0.000 2.708 373 T HA -0.042 4.306 4.350 -0.003 0.000 0.266 373 T C 2.173 176.862 174.700 -0.018 0.000 1.037 373 T CA 1.255 63.234 62.100 -0.201 0.000 1.146 373 T CB -0.581 68.214 68.868 -0.121 0.000 0.865 373 T HN 0.476 nan 8.240 nan 0.000 0.435 374 A N 2.013 124.820 122.820 -0.021 0.000 1.902 374 A HA -0.128 4.190 4.320 -0.003 0.000 0.217 374 A C 2.681 180.314 177.584 0.081 0.000 1.181 374 A CA 2.300 54.366 52.037 0.048 0.000 0.623 374 A CB -1.362 17.642 19.000 0.007 0.000 0.818 374 A HN 0.646 nan 8.150 nan 0.000 0.443 375 T N -1.271 113.287 114.554 0.007 0.000 2.777 375 T HA -0.100 4.248 4.350 -0.003 0.000 0.266 375 T C 1.832 176.553 174.700 0.036 0.000 1.040 375 T CA 1.486 63.586 62.100 -0.001 0.000 1.141 375 T CB -0.647 68.184 68.868 -0.061 0.000 0.868 375 T HN 0.326 nan 8.240 nan 0.000 0.444 376 I N 0.343 120.945 120.570 0.053 0.000 2.163 376 I HA -0.039 4.128 4.170 -0.003 0.000 0.243 376 I C 2.321 178.551 176.117 0.187 0.000 1.085 376 I CA 1.719 63.099 61.300 0.134 0.000 1.347 376 I CB -0.535 37.581 38.000 0.193 0.000 1.044 376 I HN 0.159 nan 8.210 nan 0.000 0.408 377 F N 1.965 121.970 119.950 0.093 0.000 2.102 377 F HA -0.280 4.245 4.527 -0.003 0.000 0.298 377 F C 2.783 178.668 175.800 0.142 0.000 1.105 377 F CA 2.253 60.324 58.000 0.118 0.000 1.239 377 F CB -0.717 38.331 39.000 0.081 0.000 0.991 377 F HN 0.141 nan 8.300 nan 0.000 0.474 378 T N -1.415 113.156 114.554 0.028 0.000 2.777 378 T HA -0.180 4.168 4.350 -0.003 0.000 0.266 378 T C 1.894 176.592 174.700 -0.003 0.000 1.040 378 T CA 1.491 63.576 62.100 -0.025 0.000 1.141 378 T CB -0.362 68.534 68.868 0.047 0.000 0.868 378 T HN 0.166 nan 8.240 nan 0.000 0.444 379 M N 2.064 121.670 119.600 0.010 0.000 2.115 379 M HA 0.102 4.580 4.480 -0.003 0.000 0.261 379 M C 1.739 178.042 176.300 0.005 0.000 1.079 379 M CA 1.224 56.532 55.300 0.013 0.000 1.143 379 M CB -1.133 31.479 32.600 0.020 0.000 1.332 379 M HN 0.234 nan 8.290 nan 0.000 0.421 380 D N -0.224 120.203 120.400 0.046 0.000 2.323 380 D HA 0.064 4.702 4.640 -0.003 0.000 0.209 380 D C 1.864 178.239 176.300 0.126 0.000 0.973 380 D CA 0.720 54.776 54.000 0.093 0.000 0.874 380 D CB 0.634 41.539 40.800 0.176 0.000 0.930 380 D HN 0.270 nan 8.370 nan 0.000 0.521 381 I N -1.076 119.507 120.570 0.021 0.000 3.534 381 I HA -0.039 4.129 4.170 -0.003 0.000 0.251 381 I C 2.054 178.129 176.117 -0.069 0.000 1.136 381 I CA -0.008 61.310 61.300 0.030 0.000 1.475 381 I CB -1.209 36.733 38.000 -0.097 0.000 1.526 381 I HN -0.127 nan 8.210 nan 0.000 0.454 382 Y N 2.553 122.552 120.300 -0.501 0.000 2.109 382 Y HA -0.204 4.344 4.550 -0.004 0.000 0.285 382 Y C 2.863 178.670 175.900 -0.155 0.000 1.131 382 Y CA 2.360 60.242 58.100 -0.363 0.000 1.121 382 Y CB -0.068 38.120 38.460 -0.452 0.000 0.987 382 Y HN -0.005 nan 8.280 nan 0.000 0.495 383 K N -0.165 120.188 120.400 -0.077 0.000 2.057 383 K HA -0.243 4.075 4.320 -0.003 0.000 0.207 383 K C 2.090 178.563 176.600 -0.211 0.000 1.049 383 K CA 1.788 58.003 56.287 -0.119 0.000 0.931 383 K CB -0.179 32.308 32.500 -0.023 0.000 0.714 383 K HN 0.241 nan 8.250 nan 0.000 0.440 384 E N -0.794 119.255 120.200 -0.252 0.000 2.110 384 E HA -0.157 4.191 4.350 -0.003 0.000 0.193 384 E C 0.976 177.133 176.600 -0.738 0.000 0.988 384 E CA 1.674 57.772 56.400 -0.503 0.000 0.804 384 E CB 0.091 29.436 29.700 -0.592 0.000 0.745 384 E HN 0.427 nan 8.360 nan 0.000 0.458 385 Y N -1.750 118.467 120.300 -0.138 0.000 2.817 385 Y HA 0.185 4.733 4.550 -0.003 0.000 0.257 385 Y C 1.905 177.700 175.900 -0.175 0.000 1.055 385 Y CA -0.248 57.777 58.100 -0.125 0.000 1.319 385 Y CB -0.176 38.235 38.460 -0.081 0.000 1.481 385 Y HN -0.088 nan 8.280 nan 0.000 0.471 386 I N -0.152 120.348 120.570 -0.116 0.000 2.090 386 I HA -0.174 3.994 4.170 -0.003 0.000 0.236 386 I C 0.429 176.342 176.117 -0.340 0.000 1.064 386 I CA 1.486 62.639 61.300 -0.244 0.000 1.324 386 I CB -1.256 36.556 38.000 -0.314 0.000 1.044 386 I HN 0.003 nan 8.210 nan 0.000 0.399 387 S N 1.789 117.130 115.700 -0.598 0.000 2.667 387 S HA 0.352 4.820 4.470 -0.003 0.000 0.304 387 S C -1.665 172.773 174.600 -0.269 0.000 1.135 387 S CA -1.004 56.963 58.200 -0.389 0.000 1.125 387 S CB 1.938 64.903 63.200 -0.392 0.000 0.996 387 S HN 0.013 nan 8.310 nan 0.000 0.474 388 P HA -0.047 nan 4.420 nan 0.000 0.215 388 P C 0.252 177.498 177.300 -0.089 0.000 1.157 388 P CA 0.892 63.912 63.100 -0.133 0.000 0.859 388 P CB 0.146 31.784 31.700 -0.104 0.000 0.786 389 D N -0.925 119.436 120.400 -0.066 0.000 2.638 389 D HA 0.141 4.779 4.640 -0.003 0.000 0.245 389 D C 0.947 177.237 176.300 -0.017 0.000 1.176 389 D CA -0.097 53.882 54.000 -0.036 0.000 0.996 389 D CB -0.233 40.550 40.800 -0.028 0.000 1.012 389 D HN -0.173 nan 8.370 nan 0.000 0.515 390 S N 1.463 117.163 115.700 0.000 0.000 2.398 390 S HA 0.427 4.895 4.470 -0.003 0.000 0.220 390 S C 0.807 175.447 174.600 0.066 0.000 1.046 390 S CA 0.907 59.143 58.200 0.060 0.000 0.953 390 S CB -0.320 62.963 63.200 0.138 0.000 0.856 390 S HN 0.748 nan 8.310 nan 0.000 0.506 391 G N 1.308 110.142 108.800 0.058 0.000 2.788 391 G HA2 -0.108 3.850 3.960 -0.003 0.000 0.686 391 G HA3 -0.108 3.850 3.960 -0.003 0.000 0.686 391 G C -0.249 174.711 174.900 0.099 0.000 1.147 391 G CA -0.086 45.049 45.100 0.057 0.000 0.755 391 G HN 0.269 nan 8.290 nan 0.000 0.634 392 D N 0.424 120.893 120.400 0.115 0.000 2.191 392 D HA -0.209 4.429 4.640 -0.003 0.000 0.190 392 D C 1.778 178.172 176.300 0.156 0.000 1.007 392 D CA 2.227 56.309 54.000 0.136 0.000 0.865 392 D CB -0.161 40.734 40.800 0.158 0.000 0.929 392 D HN 0.763 nan 8.370 nan 0.000 0.447 393 H N 0.303 119.376 119.070 0.005 0.000 2.326 393 H HA -0.037 4.517 4.556 -0.004 0.000 0.301 393 H C 2.326 177.656 175.328 0.003 0.000 1.081 393 H CA 1.089 57.137 56.048 -0.001 0.000 1.334 393 H CB 0.157 29.918 29.762 -0.001 0.000 1.385 393 H HN 0.101 nan 8.280 nan 0.000 0.504 394 K N 1.302 121.793 120.400 0.152 0.000 2.026 394 K HA -0.131 4.187 4.320 -0.003 0.000 0.208 394 K C 2.282 178.916 176.600 0.057 0.000 1.048 394 K CA 0.955 57.300 56.287 0.097 0.000 0.929 394 K CB -0.106 32.465 32.500 0.118 0.000 0.713 394 K HN 0.124 nan 8.250 nan 0.000 0.439 395 L N 0.570 121.839 121.223 0.077 0.000 2.081 395 L HA -0.234 4.104 4.340 -0.003 0.000 0.212 395 L C 2.337 179.201 176.870 -0.010 0.000 1.080 395 L CA 1.004 55.871 54.840 0.044 0.000 0.754 395 L CB -0.508 41.597 42.059 0.077 0.000 0.893 395 L HN 0.064 nan 8.230 nan 0.000 0.433 396 V N -0.221 119.686 119.914 -0.010 0.000 2.307 396 V HA -0.246 3.872 4.120 -0.003 0.000 0.245 396 V C 2.123 178.190 176.094 -0.045 0.000 1.045 396 V CA 2.025 64.302 62.300 -0.038 0.000 1.024 396 V CB -0.701 31.083 31.823 -0.066 0.000 0.651 396 V HN 0.442 nan 8.190 nan 0.000 0.449 397 N N 0.228 118.905 118.700 -0.039 0.000 2.166 397 N HA -0.129 4.609 4.740 -0.003 0.000 0.186 397 N C 1.634 177.106 175.510 -0.063 0.000 1.019 397 N CA 1.253 54.277 53.050 -0.043 0.000 0.856 397 N CB -0.504 37.970 38.487 -0.021 0.000 0.993 397 N HN 0.343 nan 8.380 nan 0.000 0.426 398 V N 0.050 119.904 119.914 -0.101 0.000 2.427 398 V HA -0.111 4.007 4.120 -0.003 0.000 0.248 398 V C 2.328 178.367 176.094 -0.091 0.000 1.051 398 V CA 1.963 64.150 62.300 -0.188 0.000 1.048 398 V CB -1.234 30.289 31.823 -0.501 0.000 0.666 398 V HN 0.376 nan 8.190 nan 0.000 0.456 399 G N -0.064 108.707 108.800 -0.049 0.000 2.418 399 G HA2 -0.213 3.745 3.960 -0.003 0.000 0.217 399 G HA3 -0.213 3.745 3.960 -0.003 0.000 0.217 399 G C 1.748 176.636 174.900 -0.019 0.000 1.158 399 G CA 0.546 45.644 45.100 -0.002 0.000 0.771 399 G HN 0.417 nan 8.290 nan 0.000 0.545 400 R N -0.078 120.401 120.500 -0.036 0.000 2.081 400 R HA -0.059 4.279 4.340 -0.003 0.000 0.235 400 R C 2.797 179.074 176.300 -0.039 0.000 1.131 400 R CA 1.696 57.774 56.100 -0.037 0.000 0.960 400 R CB -0.789 29.483 30.300 -0.046 0.000 0.856 400 R HN 0.319 nan 8.270 nan 0.000 0.436 401 T N 1.033 115.558 114.554 -0.049 0.000 2.746 401 T HA -0.107 4.240 4.350 -0.003 0.000 0.267 401 T C 2.020 176.673 174.700 -0.079 0.000 1.039 401 T CA 1.338 63.404 62.100 -0.057 0.000 1.142 401 T CB -0.217 68.615 68.868 -0.060 0.000 0.866 401 T HN 0.357 nan 8.240 nan 0.000 0.444 402 A N 1.651 124.419 122.820 -0.086 0.000 1.877 402 A HA 0.166 4.484 4.320 -0.003 0.000 0.216 402 A C 2.690 180.211 177.584 -0.105 0.000 1.186 402 A CA 1.833 53.783 52.037 -0.144 0.000 0.620 402 A CB -1.215 17.748 19.000 -0.063 0.000 0.822 402 A HN 0.508 nan 8.150 nan 0.000 0.443 403 A N -0.497 122.291 122.820 -0.054 0.000 1.883 403 A HA -0.047 4.271 4.320 -0.003 0.000 0.217 403 A C 2.252 179.813 177.584 -0.038 0.000 1.186 403 A CA 1.940 53.955 52.037 -0.037 0.000 0.624 403 A CB -1.099 17.892 19.000 -0.014 0.000 0.822 403 A HN 0.421 nan 8.150 nan 0.000 0.444 404 V N -0.403 119.488 119.914 -0.037 0.000 2.287 404 V HA -0.264 3.854 4.120 -0.003 0.000 0.248 404 V C 2.589 178.654 176.094 -0.048 0.000 1.053 404 V CA 2.104 64.385 62.300 -0.033 0.000 1.027 404 V CB -0.899 30.908 31.823 -0.028 0.000 0.646 404 V HN 0.378 nan 8.190 nan 0.000 0.447 405 V N 0.193 120.064 119.914 -0.072 0.000 2.255 405 V HA -0.298 3.819 4.120 -0.003 0.000 0.247 405 V C 2.726 178.765 176.094 -0.092 0.000 1.051 405 V CA 2.239 64.487 62.300 -0.087 0.000 1.018 405 V CB -1.191 30.556 31.823 -0.126 0.000 0.641 405 V HN 0.577 nan 8.190 nan 0.000 0.445 406 A N -0.497 122.260 122.820 -0.106 0.000 1.908 406 A HA -0.223 4.095 4.320 -0.003 0.000 0.218 406 A C 2.165 179.703 177.584 -0.076 0.000 1.181 406 A CA 2.221 54.194 52.037 -0.107 0.000 0.627 406 A CB -0.610 18.337 19.000 -0.088 0.000 0.818 406 A HN 0.445 nan 8.150 nan 0.000 0.445 407 L N 0.355 121.550 121.223 -0.046 0.000 2.017 407 L HA -0.143 4.195 4.340 -0.003 0.000 0.208 407 L C 2.356 179.207 176.870 -0.031 0.000 1.073 407 L CA 2.320 57.145 54.840 -0.025 0.000 0.745 407 L CB -0.690 41.363 42.059 -0.010 0.000 0.894 407 L HN 0.588 nan 8.230 nan 0.000 0.432 408 I N -2.262 118.287 120.570 -0.036 0.000 2.286 408 I HA -0.226 3.942 4.170 -0.003 0.000 0.248 408 I C 2.227 178.327 176.117 -0.028 0.000 1.115 408 I CA 1.761 63.042 61.300 -0.032 0.000 1.392 408 I CB -0.701 37.280 38.000 -0.031 0.000 1.065 408 I HN 0.214 nan 8.210 nan 0.000 0.418 409 I N 1.521 122.067 120.570 -0.041 0.000 2.163 409 I HA -0.201 3.967 4.170 -0.003 0.000 0.240 409 I C 2.882 178.983 176.117 -0.027 0.000 1.081 409 I CA 1.430 62.709 61.300 -0.034 0.000 1.353 409 I CB -0.765 37.190 38.000 -0.075 0.000 1.054 409 I HN 0.348 nan 8.210 nan 0.000 0.407 410 A N 0.803 123.588 122.820 -0.058 0.000 1.933 410 A HA -0.166 4.152 4.320 -0.003 0.000 0.218 410 A C 2.513 180.103 177.584 0.011 0.000 1.175 410 A CA 1.916 53.938 52.037 -0.024 0.000 0.628 410 A CB -0.853 18.134 19.000 -0.021 0.000 0.814 410 A HN 0.449 nan 8.150 nan 0.000 0.444 411 A N -0.518 122.301 122.820 -0.001 0.000 1.969 411 A HA 0.035 4.353 4.320 -0.003 0.000 0.218 411 A C 2.091 179.674 177.584 -0.001 0.000 1.169 411 A CA 1.387 53.423 52.037 -0.003 0.000 0.635 411 A CB -0.483 18.504 19.000 -0.022 0.000 0.810 411 A HN 0.473 nan 8.150 nan 0.000 0.445 412 L N -1.059 120.166 121.223 0.002 0.000 2.240 412 L HA -0.040 4.298 4.340 -0.003 0.000 0.211 412 L C 2.218 179.100 176.870 0.019 0.000 1.106 412 L CA 0.640 55.484 54.840 0.007 0.000 0.793 412 L CB -0.287 41.778 42.059 0.010 0.000 0.927 412 L HN 0.354 nan 8.230 nan 0.000 0.446 413 I N -0.449 120.144 120.570 0.037 0.000 2.296 413 I HA -0.115 4.053 4.170 -0.003 0.000 0.242 413 I C 2.753 178.875 176.117 0.008 0.000 1.087 413 I CA 0.897 62.223 61.300 0.042 0.000 1.393 413 I CB -0.522 37.547 38.000 0.116 0.000 1.093 413 I HN 0.089 nan 8.210 nan 0.000 0.421 414 A N 1.388 124.222 122.820 0.024 0.000 2.001 414 A HA -0.227 4.091 4.320 -0.003 0.000 0.224 414 A C -0.108 177.502 177.584 0.042 0.000 1.203 414 A CA 2.381 54.438 52.037 0.034 0.000 0.667 414 A CB -2.160 16.889 19.000 0.083 0.000 0.823 414 A HN 0.301 nan 8.150 nan 0.000 0.473 415 P HA -0.138 nan 4.420 nan 0.000 0.219 415 P C 1.733 179.028 177.300 -0.008 0.000 1.150 415 P CA 1.539 64.673 63.100 0.057 0.000 0.814 415 P CB -0.298 31.425 31.700 0.038 0.000 0.787 416 M N -2.386 117.174 119.600 -0.065 0.000 2.549 416 M HA -0.000 4.478 4.480 -0.003 0.000 0.260 416 M C 1.580 177.733 176.300 -0.245 0.000 1.076 416 M CA 1.584 56.813 55.300 -0.118 0.000 1.090 416 M CB -1.043 31.495 32.600 -0.104 0.000 1.418 416 M HN -0.122 nan 8.290 nan 0.000 0.486 417 L N 1.055 122.044 121.223 -0.389 0.000 2.599 417 L HA 0.244 4.582 4.340 -0.003 0.000 0.230 417 L C 2.079 178.346 176.870 -1.005 0.000 1.141 417 L CA 0.212 54.607 54.840 -0.742 0.000 0.877 417 L CB -0.287 41.221 42.059 -0.918 0.000 1.009 417 L HN 0.408 nan 8.230 nan 0.000 0.447 418 G N -0.385 108.126 108.800 -0.482 0.000 2.422 418 G HA2 -0.230 3.728 3.960 -0.003 0.000 0.218 418 G HA3 -0.230 3.728 3.960 -0.003 0.000 0.218 418 G C 1.289 176.197 174.900 0.013 0.000 1.146 418 G CA 0.545 45.629 45.100 -0.027 0.000 0.769 418 G HN 0.519 nan 8.290 nan 0.000 0.547 419 G N 0.607 109.366 108.800 -0.069 0.000 3.141 419 G HA2 0.216 4.173 3.960 -0.003 0.000 0.218 419 G HA3 0.216 4.173 3.960 -0.003 0.000 0.218 419 G C 1.569 176.444 174.900 -0.042 0.000 1.170 419 G CA 0.378 45.463 45.100 -0.025 0.000 0.769 419 G HN 0.593 nan 8.290 nan 0.000 0.546 420 I N -2.160 118.344 120.570 -0.110 0.000 2.286 420 I HA 0.191 4.359 4.170 -0.003 0.000 0.248 420 I C 1.622 177.743 176.117 0.007 0.000 1.115 420 I CA 1.443 62.690 61.300 -0.089 0.000 1.392 420 I CB 0.081 37.962 38.000 -0.198 0.000 1.065 420 I HN 0.287 nan 8.210 nan 0.000 0.418 421 G N 0.559 109.392 108.800 0.055 0.000 3.355 421 G HA2 -0.221 3.737 3.960 -0.003 0.000 0.247 421 G HA3 -0.221 3.737 3.960 -0.003 0.000 0.247 421 G C -0.242 174.744 174.900 0.143 0.000 1.818 421 G CA 0.030 45.192 45.100 0.104 0.000 1.309 421 G HN 0.510 nan 8.290 nan 0.000 0.546 422 Q N 0.055 119.940 119.800 0.141 0.000 2.314 422 Q HA 0.524 4.862 4.340 -0.003 0.000 0.259 422 Q C 0.797 176.905 176.000 0.181 0.000 0.951 422 Q CA -0.193 55.713 55.803 0.171 0.000 0.909 422 Q CB 1.765 30.602 28.738 0.164 0.000 1.236 422 Q HN 0.582 nan 8.270 nan 0.000 0.444 423 C N 3.327 122.757 119.300 0.218 0.000 2.464 423 C HA -0.054 4.404 4.460 -0.003 0.000 0.278 423 C C 2.051 177.175 174.990 0.224 0.000 1.375 423 C CA 0.192 59.346 59.018 0.227 0.000 1.761 423 C CB -0.682 27.228 27.740 0.284 0.000 1.944 423 C HN 1.040 nan 8.230 nan 0.000 0.509 424 F N 1.461 121.442 119.950 0.052 0.000 2.134 424 F HA -0.172 4.353 4.527 -0.004 0.000 0.299 424 F C 2.391 178.158 175.800 -0.054 0.000 1.097 424 F CA 1.791 59.763 58.000 -0.047 0.000 1.264 424 F CB -0.297 38.622 39.000 -0.135 0.000 1.001 424 F HN 0.179 nan 8.300 nan 0.000 0.479 425 Q N -0.696 119.173 119.800 0.116 0.000 2.119 425 Q HA -0.240 4.098 4.340 -0.003 0.000 0.201 425 Q C 2.053 177.959 176.000 -0.157 0.000 0.972 425 Q CA 1.776 57.606 55.803 0.045 0.000 0.847 425 Q CB -1.271 27.573 28.738 0.177 0.000 0.903 425 Q HN 0.667 nan 8.270 nan 0.000 0.433 426 Y N 0.871 121.099 120.300 -0.119 0.000 2.181 426 Y HA -0.161 4.387 4.550 -0.003 0.000 0.288 426 Y C 2.010 177.860 175.900 -0.084 0.000 1.146 426 Y CA 1.139 59.209 58.100 -0.051 0.000 1.164 426 Y CB -0.310 38.142 38.460 -0.013 0.000 0.982 426 Y HN 0.005 nan 8.280 nan 0.000 0.515 427 I N 0.053 120.486 120.570 -0.228 0.000 2.226 427 I HA -0.327 3.841 4.170 -0.003 0.000 0.245 427 I C 2.324 178.186 176.117 -0.425 0.000 1.100 427 I CA 1.131 62.230 61.300 -0.335 0.000 1.374 427 I CB -0.423 37.412 38.000 -0.275 0.000 1.057 427 I HN 0.250 nan 8.210 nan 0.000 0.413 428 Q N 0.380 119.881 119.800 -0.498 0.000 1.993 428 Q HA -0.249 4.089 4.340 -0.003 0.000 0.202 428 Q C 2.096 177.811 176.000 -0.476 0.000 0.984 428 Q CA 1.731 57.313 55.803 -0.368 0.000 0.837 428 Q CB -0.553 28.117 28.738 -0.114 0.000 0.902 428 Q HN 0.525 nan 8.270 nan 0.000 0.423 429 E N -0.588 118.963 120.200 -1.082 0.000 2.058 429 E HA -0.196 4.152 4.350 -0.003 0.000 0.194 429 E C 1.454 177.411 176.600 -1.073 0.000 0.997 429 E CA 1.236 56.752 56.400 -1.472 0.000 0.801 429 E CB -0.073 28.489 29.700 -1.895 0.000 0.746 429 E HN 0.411 nan 8.360 nan 0.000 0.450 430 Y N -0.618 119.365 120.300 -0.529 0.000 2.523 430 Y HA 0.076 4.624 4.550 -0.003 0.000 0.279 430 Y C 2.334 178.063 175.900 -0.285 0.000 1.139 430 Y CA 0.916 58.776 58.100 -0.399 0.000 1.296 430 Y CB 0.065 38.242 38.460 -0.472 0.000 1.045 430 Y HN 0.024 nan 8.280 nan 0.000 0.538 431 T N -0.761 113.663 114.554 -0.217 0.000 2.904 431 T HA -0.086 4.262 4.350 -0.003 0.000 0.267 431 T C 2.250 176.843 174.700 -0.178 0.000 1.059 431 T CA 1.274 63.281 62.100 -0.155 0.000 1.137 431 T CB -0.600 68.192 68.868 -0.126 0.000 0.879 431 T HN 0.568 nan 8.240 nan 0.000 0.467 432 G N 0.832 109.521 108.800 -0.185 0.000 2.586 432 G HA2 -0.068 3.890 3.960 -0.003 0.000 0.215 432 G HA3 -0.068 3.890 3.960 -0.003 0.000 0.215 432 G C 1.387 176.218 174.900 -0.116 0.000 1.128 432 G CA 0.229 45.256 45.100 -0.121 0.000 0.774 432 G HN 0.425 nan 8.290 nan 0.000 0.543 433 L N -0.766 120.372 121.223 -0.141 0.000 2.179 433 L HA 0.112 4.450 4.340 -0.003 0.000 0.208 433 L C 2.541 179.326 176.870 -0.142 0.000 1.096 433 L CA 0.404 55.184 54.840 -0.100 0.000 0.779 433 L CB 0.176 42.203 42.059 -0.054 0.000 0.922 433 L HN 0.173 nan 8.230 nan 0.000 0.443 434 V N -2.674 117.130 119.914 -0.184 0.000 3.307 434 V HA -0.059 4.058 4.120 -0.003 0.000 0.244 434 V C 2.297 178.259 176.094 -0.220 0.000 1.196 434 V CA 1.043 63.196 62.300 -0.246 0.000 1.132 434 V CB 1.170 32.833 31.823 -0.266 0.000 0.875 434 V HN 0.344 nan 8.190 nan 0.000 0.468 435 S N 1.098 116.607 115.700 -0.318 0.000 2.365 435 S HA -0.132 4.336 4.470 -0.003 0.000 0.225 435 S C -0.118 174.357 174.600 -0.208 0.000 1.039 435 S CA 2.500 60.370 58.200 -0.550 0.000 1.033 435 S CB -0.929 61.967 63.200 -0.507 0.000 0.887 435 S HN 0.522 nan 8.310 nan 0.000 0.447 436 P HA 0.116 nan 4.420 nan 0.000 0.219 436 P C 1.609 178.931 177.300 0.037 0.000 1.150 436 P CA 1.204 64.326 63.100 0.038 0.000 0.814 436 P CB -0.591 31.154 31.700 0.076 0.000 0.787 437 G N 0.356 109.159 108.800 0.006 0.000 2.414 437 G HA2 -0.205 3.753 3.960 -0.003 0.000 0.215 437 G HA3 -0.205 3.753 3.960 -0.003 0.000 0.215 437 G C 1.514 176.375 174.900 -0.065 0.000 1.188 437 G CA 0.557 45.658 45.100 0.000 0.000 0.783 437 G HN 0.211 nan 8.290 nan 0.000 0.537 438 I N 0.240 120.755 120.570 -0.092 0.000 2.286 438 I HA -0.128 4.040 4.170 -0.003 0.000 0.248 438 I C 2.564 178.485 176.117 -0.326 0.000 1.115 438 I CA 0.562 61.701 61.300 -0.267 0.000 1.392 438 I CB -0.219 37.747 38.000 -0.056 0.000 1.065 438 I HN 0.145 nan 8.210 nan 0.000 0.418 439 L N 1.105 122.367 121.223 0.065 0.000 2.141 439 L HA -0.091 4.247 4.340 -0.003 0.000 0.209 439 L C 2.515 179.467 176.870 0.136 0.000 1.094 439 L CA 1.858 56.843 54.840 0.241 0.000 0.763 439 L CB -0.627 41.667 42.059 0.391 0.000 0.908 439 L HN 0.171 nan 8.230 nan 0.000 0.437 440 A N -0.797 122.054 122.820 0.051 0.000 1.873 440 A HA -0.145 4.173 4.320 -0.003 0.000 0.215 440 A C 2.372 179.982 177.584 0.043 0.000 1.186 440 A CA 1.922 53.986 52.037 0.045 0.000 0.616 440 A CB -1.338 17.657 19.000 -0.007 0.000 0.823 440 A HN 0.451 nan 8.150 nan 0.000 0.442 441 V N -2.229 117.638 119.914 -0.078 0.000 2.392 441 V HA -0.203 3.915 4.120 -0.003 0.000 0.249 441 V C 2.146 178.376 176.094 0.226 0.000 1.059 441 V CA 2.309 64.550 62.300 -0.098 0.000 1.051 441 V CB -1.025 30.566 31.823 -0.388 0.000 0.658 441 V HN 0.347 nan 8.190 nan 0.000 0.455 442 F N 0.500 120.510 119.950 0.099 0.000 2.084 442 F HA 0.114 4.639 4.527 -0.003 0.000 0.296 442 F C 2.284 178.163 175.800 0.132 0.000 1.111 442 F CA 1.363 59.369 58.000 0.009 0.000 1.224 442 F CB -1.188 37.270 39.000 -0.903 0.000 0.991 442 F HN 0.135 nan 8.300 nan 0.000 0.471 443 L N -0.604 120.832 121.223 0.355 0.000 2.083 443 L HA -0.221 4.117 4.340 -0.003 0.000 0.209 443 L C 2.367 179.512 176.870 0.459 0.000 1.083 443 L CA 1.039 56.169 54.840 0.483 0.000 0.752 443 L CB -0.610 41.689 42.059 0.401 0.000 0.899 443 L HN 0.138 nan 8.230 nan 0.000 0.433 444 L N -1.194 120.260 121.223 0.385 0.000 2.179 444 L HA -0.025 4.313 4.340 -0.003 0.000 0.208 444 L C 2.603 179.759 176.870 0.477 0.000 1.096 444 L CA 0.965 56.061 54.840 0.428 0.000 0.779 444 L CB -1.010 41.280 42.059 0.385 0.000 0.922 444 L HN 0.297 nan 8.230 nan 0.000 0.443 445 G N 0.112 109.238 108.800 0.542 0.000 2.408 445 G HA2 -0.169 3.789 3.960 -0.003 0.000 0.217 445 G HA3 -0.169 3.789 3.960 -0.003 0.000 0.217 445 G C 1.640 176.689 174.900 0.249 0.000 1.150 445 G CA 0.272 45.595 45.100 0.371 0.000 0.776 445 G HN 0.168 nan 8.290 nan 0.000 0.542 446 L N -1.250 120.127 121.223 0.258 0.000 2.109 446 L HA 0.144 4.482 4.340 -0.003 0.000 0.207 446 L C 2.347 178.853 176.870 -0.607 0.000 1.086 446 L CA 0.987 55.655 54.840 -0.286 0.000 0.760 446 L CB -0.113 41.535 42.059 -0.686 0.000 0.910 446 L HN 0.253 nan 8.230 nan 0.000 0.437 447 F N -3.473 116.560 119.950 0.139 0.000 2.592 447 F HA 0.042 4.567 4.527 -0.003 0.000 0.280 447 F C 1.054 176.998 175.800 0.240 0.000 1.083 447 F CA -0.570 57.498 58.000 0.114 0.000 1.365 447 F CB -0.077 38.927 39.000 0.007 0.000 1.100 447 F HN -0.023 nan 8.300 nan 0.000 0.633 448 W N 4.258 125.662 121.300 0.174 0.000 2.422 448 W HA 0.174 4.832 4.660 -0.003 0.000 0.349 448 W C 0.598 177.160 176.519 0.072 0.000 1.062 448 W CA -0.616 56.796 57.345 0.111 0.000 1.497 448 W CB 0.612 30.137 29.460 0.107 0.000 1.407 448 W HN 0.038 nan 8.180 nan 0.000 0.393 449 K N 3.062 123.478 120.400 0.027 0.000 2.152 449 K HA -0.218 4.100 4.320 -0.003 0.000 0.206 449 K C 1.734 178.140 176.600 -0.323 0.000 1.048 449 K CA 1.405 57.614 56.287 -0.130 0.000 0.933 449 K CB 0.153 32.599 32.500 -0.091 0.000 0.721 449 K HN 0.422 nan 8.250 nan 0.000 0.447 450 K N 0.477 120.443 120.400 -0.724 0.000 2.211 450 K HA -0.027 4.291 4.320 -0.003 0.000 0.203 450 K C 0.371 176.644 176.600 -0.545 0.000 1.050 450 K CA 0.661 56.459 56.287 -0.815 0.000 0.945 450 K CB -0.083 31.607 32.500 -1.350 0.000 0.732 450 K HN 0.067 nan 8.250 nan 0.000 0.451 451 T N 2.207 116.489 114.554 -0.454 0.000 2.866 451 T HA -0.027 4.321 4.350 -0.003 0.000 0.293 451 T C 0.400 175.162 174.700 0.104 0.000 1.005 451 T CA 0.287 62.403 62.100 0.026 0.000 1.162 451 T CB 0.532 69.609 68.868 0.348 0.000 0.968 451 T HN 0.339 nan 8.240 nan 0.000 0.530 452 T N 0.111 114.755 114.554 0.149 0.000 2.949 452 T HA 0.434 4.782 4.350 -0.003 0.000 0.287 452 T C 1.492 176.350 174.700 0.263 0.000 1.034 452 T CA -0.923 61.271 62.100 0.157 0.000 1.018 452 T CB 1.596 70.498 68.868 0.056 0.000 1.135 452 T HN 0.250 nan 8.240 nan 0.000 0.532 453 S N -0.053 115.797 115.700 0.249 0.000 2.368 453 S HA -0.053 4.415 4.470 -0.003 0.000 0.224 453 S C 1.912 176.518 174.600 0.009 0.000 1.029 453 S CA 0.966 59.267 58.200 0.169 0.000 0.988 453 S CB -0.451 62.842 63.200 0.155 0.000 0.838 453 S HN 0.784 nan 8.310 nan 0.000 0.462 454 K N 0.943 121.357 120.400 0.024 0.000 2.044 454 K HA -0.141 4.177 4.320 -0.003 0.000 0.210 454 K C 2.238 178.826 176.600 -0.020 0.000 1.049 454 K CA 1.450 57.736 56.287 -0.001 0.000 0.927 454 K CB -0.613 31.892 32.500 0.010 0.000 0.713 454 K HN 0.392 nan 8.250 nan 0.000 0.443 455 G N 0.401 109.199 108.800 -0.004 0.000 2.453 455 G HA2 -0.289 3.669 3.960 -0.003 0.000 0.215 455 G HA3 -0.289 3.669 3.960 -0.003 0.000 0.215 455 G C 1.577 176.429 174.900 -0.080 0.000 1.201 455 G CA 1.132 46.225 45.100 -0.012 0.000 0.784 455 G HN 0.453 nan 8.290 nan 0.000 0.545 456 A N 0.741 123.465 122.820 -0.160 0.000 1.903 456 A HA -0.114 4.204 4.320 -0.003 0.000 0.219 456 A C 2.453 179.874 177.584 -0.272 0.000 1.191 456 A CA 1.802 53.625 52.037 -0.356 0.000 0.638 456 A CB -0.490 17.966 19.000 -0.907 0.000 0.823 456 A HN 0.406 nan 8.150 nan 0.000 0.451 457 I N -0.718 119.729 120.570 -0.205 0.000 2.202 457 I HA -0.242 3.926 4.170 -0.003 0.000 0.242 457 I C 2.339 178.404 176.117 -0.086 0.000 1.091 457 I CA 1.391 62.605 61.300 -0.143 0.000 1.368 457 I CB -0.304 37.634 38.000 -0.105 0.000 1.058 457 I HN 0.301 nan 8.210 nan 0.000 0.410 458 I N 0.586 121.117 120.570 -0.066 0.000 2.208 458 I HA -0.263 3.905 4.170 -0.003 0.000 0.245 458 I C 2.568 178.660 176.117 -0.042 0.000 1.097 458 I CA 1.844 63.121 61.300 -0.038 0.000 1.363 458 I CB -0.773 37.211 38.000 -0.027 0.000 1.051 458 I HN 0.294 nan 8.210 nan 0.000 0.413 459 G N -0.352 108.400 108.800 -0.080 0.000 2.394 459 G HA2 -0.190 3.768 3.960 -0.003 0.000 0.214 459 G HA3 -0.190 3.768 3.960 -0.003 0.000 0.214 459 G C 1.761 176.642 174.900 -0.032 0.000 1.176 459 G CA 0.700 45.739 45.100 -0.101 0.000 0.786 459 G HN 0.253 nan 8.290 nan 0.000 0.533 460 V N 0.450 120.339 119.914 -0.041 0.000 2.392 460 V HA -0.179 3.939 4.120 -0.003 0.000 0.249 460 V C 3.036 179.219 176.094 0.149 0.000 1.059 460 V CA 1.866 64.187 62.300 0.035 0.000 1.051 460 V CB -0.169 31.634 31.823 -0.033 0.000 0.658 460 V HN 0.208 nan 8.190 nan 0.000 0.455 461 V N 0.186 120.165 119.914 0.107 0.000 2.270 461 V HA -0.207 3.911 4.120 -0.003 0.000 0.245 461 V C 2.740 178.915 176.094 0.136 0.000 1.043 461 V CA 2.054 64.439 62.300 0.142 0.000 1.014 461 V CB -1.247 30.623 31.823 0.078 0.000 0.645 461 V HN 0.613 nan 8.190 nan 0.000 0.447 462 A N -0.591 122.309 122.820 0.133 0.000 2.024 462 A HA -0.263 4.055 4.320 -0.003 0.000 0.220 462 A C 2.534 180.333 177.584 0.358 0.000 1.164 462 A CA 2.165 54.341 52.037 0.232 0.000 0.643 462 A CB -0.771 18.368 19.000 0.230 0.000 0.806 462 A HN 0.505 nan 8.150 nan 0.000 0.451 463 S N -0.706 115.166 115.700 0.286 0.000 2.383 463 S HA -0.156 4.312 4.470 -0.003 0.000 0.229 463 S C 1.773 176.482 174.600 0.181 0.000 1.030 463 S CA 1.629 59.996 58.200 0.277 0.000 1.002 463 S CB -0.455 62.840 63.200 0.158 0.000 0.829 463 S HN 0.401 nan 8.310 nan 0.000 0.467 464 I N 2.278 122.895 120.570 0.078 0.000 2.163 464 I HA 0.006 4.174 4.170 -0.003 0.000 0.240 464 I C -0.986 175.153 176.117 0.038 0.000 1.081 464 I CA 0.935 62.230 61.300 -0.008 0.000 1.353 464 I CB -1.234 36.686 38.000 -0.133 0.000 1.054 464 I HN 0.258 nan 8.210 nan 0.000 0.407 465 P HA -0.181 nan 4.420 nan 0.000 0.218 465 P C 1.813 179.148 177.300 0.059 0.000 1.149 465 P CA 1.360 64.488 63.100 0.048 0.000 0.817 465 P CB -0.107 31.620 31.700 0.045 0.000 0.785 466 F N 1.067 120.944 119.950 -0.121 0.000 2.060 466 F HA -0.092 4.433 4.527 -0.003 0.000 0.295 466 F C 2.306 178.066 175.800 -0.066 0.000 1.120 466 F CA 1.628 59.465 58.000 -0.271 0.000 1.205 466 F CB -0.941 37.586 39.000 -0.787 0.000 0.986 466 F HN -0.127 nan 8.300 nan 0.000 0.470 467 A N 0.805 123.678 122.820 0.089 0.000 1.917 467 A HA -0.206 4.112 4.320 -0.003 0.000 0.219 467 A C 2.289 179.873 177.584 -0.000 0.000 1.182 467 A CA 2.124 54.178 52.037 0.029 0.000 0.633 467 A CB -1.356 17.688 19.000 0.072 0.000 0.819 467 A HN 0.539 nan 8.150 nan 0.000 0.448 468 L N -2.261 118.998 121.223 0.059 0.000 2.046 468 L HA -0.158 4.180 4.340 -0.003 0.000 0.208 468 L C 2.455 179.441 176.870 0.192 0.000 1.077 468 L CA 1.630 56.569 54.840 0.164 0.000 0.747 468 L CB -0.560 41.539 42.059 0.066 0.000 0.896 468 L HN 0.514 nan 8.230 nan 0.000 0.432 469 F N 0.809 120.699 119.950 -0.100 0.000 2.091 469 F HA -0.286 4.239 4.527 -0.003 0.000 0.299 469 F C 2.203 177.894 175.800 -0.182 0.000 1.103 469 F CA 1.699 59.607 58.000 -0.154 0.000 1.228 469 F CB -0.289 38.543 39.000 -0.280 0.000 0.984 469 F HN -0.112 nan 8.300 nan 0.000 0.477 470 L N 0.010 121.061 121.223 -0.287 0.000 2.079 470 L HA -0.244 4.094 4.340 -0.003 0.000 0.210 470 L C 2.492 179.206 176.870 -0.260 0.000 1.081 470 L CA 1.553 56.186 54.840 -0.346 0.000 0.752 470 L CB -0.798 41.080 42.059 -0.302 0.000 0.896 470 L HN 0.162 nan 8.230 nan 0.000 0.433 471 K N -0.045 120.250 120.400 -0.175 0.000 2.005 471 K HA -0.066 4.252 4.320 -0.003 0.000 0.206 471 K C 2.001 178.341 176.600 -0.434 0.000 1.044 471 K CA 1.268 57.372 56.287 -0.306 0.000 0.942 471 K CB -0.330 31.932 32.500 -0.396 0.000 0.727 471 K HN 0.138 nan 8.250 nan 0.000 0.439 472 F N 0.851 120.713 119.950 -0.146 0.000 2.546 472 F HA -0.020 4.505 4.527 -0.004 0.000 0.298 472 F C 1.218 176.900 175.800 -0.198 0.000 1.120 472 F CA -0.016 57.903 58.000 -0.135 0.000 1.456 472 F CB -0.222 38.726 39.000 -0.087 0.000 1.088 472 F HN 0.018 nan 8.300 nan 0.000 0.572 473 M N 2.247 121.706 119.600 -0.236 0.000 2.233 473 M HA 0.202 4.679 4.480 -0.003 0.000 0.350 473 M C -2.135 174.011 176.300 -0.256 0.000 1.176 473 M CA -3.061 52.020 55.300 -0.364 0.000 1.150 473 M CB 0.229 32.356 32.600 -0.789 0.000 1.530 473 M HN -0.304 nan 8.290 nan 0.000 0.459 474 P HA 0.099 nan 4.420 nan 0.000 0.230 474 P C -0.307 176.910 177.300 -0.138 0.000 1.791 474 P CA 0.429 63.447 63.100 -0.136 0.000 1.020 474 P CB -0.527 31.117 31.700 -0.093 0.000 1.977 475 L N -0.366 120.759 121.223 -0.164 0.000 2.556 475 L HA 0.156 4.494 4.340 -0.003 0.000 0.226 475 L C 1.204 178.017 176.870 -0.095 0.000 1.089 475 L CA 0.021 54.777 54.840 -0.141 0.000 0.864 475 L CB -0.409 41.537 42.059 -0.188 0.000 1.067 475 L HN 0.085 nan 8.230 nan 0.000 0.477 476 S N 1.040 116.688 115.700 -0.088 0.000 3.550 476 S HA -0.236 4.232 4.470 -0.003 0.000 0.372 476 S C 0.111 174.694 174.600 -0.029 0.000 0.966 476 S CA 0.395 58.564 58.200 -0.053 0.000 1.229 476 S CB -0.865 62.312 63.200 -0.037 0.000 0.917 476 S HN 0.421 nan 8.310 nan 0.000 0.496 477 M N 2.104 121.679 119.600 -0.043 0.000 2.180 477 M HA 0.504 4.981 4.480 -0.003 0.000 0.350 477 M C -2.435 173.856 176.300 -0.014 0.000 1.125 477 M CA -2.099 53.191 55.300 -0.016 0.000 1.031 477 M CB 1.324 33.905 32.600 -0.032 0.000 1.623 477 M HN -0.002 nan 8.290 nan 0.000 0.451 478 P HA -0.023 nan 4.420 nan 0.000 0.265 478 P C 0.024 177.250 177.300 -0.123 0.000 1.193 478 P CA 0.022 63.053 63.100 -0.115 0.000 0.765 478 P CB 0.090 31.656 31.700 -0.223 0.000 0.823 479 F N 2.384 122.273 119.950 -0.101 0.000 2.120 479 F HA -0.214 4.311 4.527 -0.004 0.000 0.300 479 F C 2.154 177.901 175.800 -0.089 0.000 1.095 479 F CA 1.262 59.187 58.000 -0.126 0.000 1.249 479 F CB -1.228 37.650 39.000 -0.203 0.000 0.995 479 F HN 0.143 nan 8.300 nan 0.000 0.480 480 M N 0.998 120.265 119.600 -0.555 0.000 2.082 480 M HA -0.247 4.231 4.480 -0.003 0.000 0.258 480 M C 1.711 177.918 176.300 -0.155 0.000 1.069 480 M CA 2.333 57.427 55.300 -0.343 0.000 1.102 480 M CB -0.473 31.834 32.600 -0.488 0.000 1.336 480 M HN 0.148 nan 8.290 nan 0.000 0.404 481 D N -0.276 120.039 120.400 -0.141 0.000 2.104 481 D HA -0.193 4.445 4.640 -0.003 0.000 0.194 481 D C 2.042 178.411 176.300 0.115 0.000 0.994 481 D CA 1.517 55.500 54.000 -0.027 0.000 0.830 481 D CB -0.237 40.586 40.800 0.038 0.000 0.959 481 D HN 0.538 nan 8.370 nan 0.000 0.452 482 Q N -0.504 119.373 119.800 0.128 0.000 2.096 482 Q HA -0.160 4.178 4.340 -0.003 0.000 0.204 482 Q C 2.349 178.465 176.000 0.192 0.000 0.982 482 Q CA 1.078 56.987 55.803 0.177 0.000 0.850 482 Q CB -0.156 28.623 28.738 0.068 0.000 0.901 482 Q HN 0.380 nan 8.270 nan 0.000 0.422 483 M N 0.088 119.756 119.600 0.112 0.000 2.073 483 M HA -0.210 4.268 4.480 -0.003 0.000 0.258 483 M C 2.302 178.661 176.300 0.098 0.000 1.070 483 M CA 1.250 56.610 55.300 0.101 0.000 1.103 483 M CB -0.465 32.180 32.600 0.075 0.000 1.321 483 M HN 0.251 nan 8.290 nan 0.000 0.405 484 L N -0.281 120.955 121.223 0.021 0.000 2.042 484 L HA -0.219 4.119 4.340 -0.003 0.000 0.210 484 L C 2.115 178.962 176.870 -0.038 0.000 1.076 484 L CA 1.994 56.799 54.840 -0.058 0.000 0.749 484 L CB -0.879 41.061 42.059 -0.199 0.000 0.893 484 L HN 0.217 nan 8.230 nan 0.000 0.432 485 Y N -0.647 119.743 120.300 0.150 0.000 2.181 485 Y HA -0.245 4.303 4.550 -0.003 0.000 0.288 485 Y C 2.503 178.622 175.900 0.365 0.000 1.146 485 Y CA 1.761 60.012 58.100 0.252 0.000 1.164 485 Y CB -0.726 37.905 38.460 0.285 0.000 0.982 485 Y HN 0.200 nan 8.280 nan 0.000 0.515 486 T N 0.649 115.510 114.554 0.511 0.000 2.746 486 T HA -0.216 4.132 4.350 -0.003 0.000 0.267 486 T C 1.885 176.731 174.700 0.242 0.000 1.039 486 T CA 1.378 63.752 62.100 0.456 0.000 1.142 486 T CB -0.676 68.410 68.868 0.363 0.000 0.866 486 T HN 0.207 nan 8.240 nan 0.000 0.444 487 L N 1.335 122.655 121.223 0.163 0.000 1.956 487 L HA -0.076 4.262 4.340 -0.003 0.000 0.216 487 L C 2.258 179.155 176.870 0.046 0.000 1.073 487 L CA 1.758 56.653 54.840 0.092 0.000 0.762 487 L CB -0.868 41.241 42.059 0.083 0.000 0.889 487 L HN 0.227 nan 8.230 nan 0.000 0.433 488 L N -1.254 119.997 121.223 0.047 0.000 2.013 488 L HA -0.285 4.053 4.340 -0.003 0.000 0.212 488 L C 2.575 179.421 176.870 -0.041 0.000 1.073 488 L CA 2.063 56.904 54.840 0.002 0.000 0.753 488 L CB -0.905 41.178 42.059 0.040 0.000 0.890 488 L HN 0.427 nan 8.230 nan 0.000 0.432 489 F N 1.008 120.834 119.950 -0.206 0.000 2.095 489 F HA -0.260 4.266 4.527 -0.003 0.000 0.298 489 F C 2.507 178.117 175.800 -0.317 0.000 1.104 489 F CA 2.250 59.994 58.000 -0.427 0.000 1.232 489 F CB -0.366 37.948 39.000 -1.143 0.000 0.987 489 F HN -0.027 nan 8.300 nan 0.000 0.475 490 T N 1.925 116.335 114.554 -0.240 0.000 2.674 490 T HA -0.240 4.108 4.350 -0.003 0.000 0.265 490 T C 2.055 176.589 174.700 -0.278 0.000 1.039 490 T CA 1.930 63.873 62.100 -0.261 0.000 1.150 490 T CB -0.410 68.426 68.868 -0.053 0.000 0.864 490 T HN 0.260 nan 8.240 nan 0.000 0.427 491 M N 0.912 120.392 119.600 -0.201 0.000 2.073 491 M HA -0.124 4.354 4.480 -0.003 0.000 0.258 491 M C 2.541 178.650 176.300 -0.319 0.000 1.070 491 M CA 1.447 56.623 55.300 -0.208 0.000 1.103 491 M CB -1.342 31.148 32.600 -0.184 0.000 1.321 491 M HN 0.131 nan 8.290 nan 0.000 0.405 492 V N 0.108 119.783 119.914 -0.398 0.000 2.287 492 V HA -0.214 3.904 4.120 -0.003 0.000 0.248 492 V C 2.558 178.317 176.094 -0.558 0.000 1.053 492 V CA 1.590 63.556 62.300 -0.556 0.000 1.027 492 V CB -0.631 30.928 31.823 -0.440 0.000 0.646 492 V HN 0.255 nan 8.190 nan 0.000 0.447 493 V N -0.195 119.410 119.914 -0.516 0.000 2.261 493 V HA -0.250 3.868 4.120 -0.003 0.000 0.246 493 V C 2.170 178.139 176.094 -0.209 0.000 1.047 493 V CA 2.299 64.362 62.300 -0.395 0.000 1.015 493 V CB -0.476 30.984 31.823 -0.605 0.000 0.642 493 V HN 0.434 nan 8.190 nan 0.000 0.446 494 I N 0.353 120.808 120.570 -0.192 0.000 2.286 494 I HA -0.245 3.923 4.170 -0.003 0.000 0.248 494 I C 2.629 178.767 176.117 0.035 0.000 1.115 494 I CA 1.412 62.674 61.300 -0.064 0.000 1.392 494 I CB -0.571 37.405 38.000 -0.040 0.000 1.065 494 I HN 0.298 nan 8.210 nan 0.000 0.418 495 A N 1.035 123.834 122.820 -0.035 0.000 1.858 495 A HA -0.188 4.130 4.320 -0.003 0.000 0.216 495 A C 2.063 179.730 177.584 0.137 0.000 1.190 495 A CA 1.511 53.600 52.037 0.087 0.000 0.617 495 A CB -0.897 17.956 19.000 -0.245 0.000 0.827 495 A HN 0.284 nan 8.150 nan 0.000 0.443 496 F N 1.092 121.067 119.950 0.042 0.000 2.102 496 F HA -0.127 4.398 4.527 -0.004 0.000 0.298 496 F C 2.809 178.624 175.800 0.025 0.000 1.105 496 F CA 1.517 59.532 58.000 0.026 0.000 1.239 496 F CB -1.511 37.476 39.000 -0.021 0.000 0.991 496 F HN 0.175 nan 8.300 nan 0.000 0.474 497 T N -0.150 114.513 114.554 0.182 0.000 2.652 497 T HA -0.208 4.140 4.350 -0.003 0.000 0.267 497 T C 2.297 177.050 174.700 0.089 0.000 1.039 497 T CA 1.993 64.151 62.100 0.097 0.000 1.153 497 T CB -0.785 68.107 68.868 0.040 0.000 0.863 497 T HN 0.395 nan 8.240 nan 0.000 0.428 498 S N 2.116 117.878 115.700 0.102 0.000 2.368 498 S HA -0.008 4.460 4.470 -0.003 0.000 0.225 498 S C 2.134 176.772 174.600 0.063 0.000 1.030 498 S CA 0.798 59.042 58.200 0.073 0.000 0.999 498 S CB -0.950 62.292 63.200 0.070 0.000 0.844 498 S HN 0.389 nan 8.310 nan 0.000 0.459 499 L N 2.160 123.463 121.223 0.134 0.000 2.042 499 L HA -0.101 4.237 4.340 -0.003 0.000 0.210 499 L C 2.875 179.794 176.870 0.081 0.000 1.076 499 L CA 1.611 56.527 54.840 0.126 0.000 0.749 499 L CB -0.706 41.497 42.059 0.240 0.000 0.893 499 L HN 0.583 nan 8.230 nan 0.000 0.432 500 S N -2.788 112.963 115.700 0.085 0.000 2.593 500 S HA -0.031 4.437 4.470 -0.003 0.000 0.217 500 S C 1.524 176.140 174.600 0.026 0.000 0.966 500 S CA 0.593 58.820 58.200 0.045 0.000 0.914 500 S CB -0.200 63.021 63.200 0.034 0.000 0.776 500 S HN 0.570 nan 8.310 nan 0.000 0.523 501 T N -2.463 112.106 114.554 0.026 0.000 2.987 501 T HA 0.270 4.618 4.350 -0.003 0.000 0.248 501 T C 0.777 175.478 174.700 0.002 0.000 0.997 501 T CA 0.163 62.270 62.100 0.013 0.000 1.013 501 T CB -0.426 68.451 68.868 0.016 0.000 1.077 501 T HN 0.188 nan 8.240 nan 0.000 0.483 502 S N 1.561 117.257 115.700 -0.007 0.000 2.465 502 S HA 0.278 4.746 4.470 -0.003 0.000 0.307 502 S C 1.379 175.963 174.600 -0.027 0.000 1.187 502 S CA -0.502 57.682 58.200 -0.026 0.000 1.141 502 S CB -0.972 62.194 63.200 -0.058 0.000 1.108 502 S HN 0.409 nan 8.310 nan 0.000 0.525 503 I N 3.747 124.304 120.570 -0.021 0.000 2.145 503 I HA -0.266 3.902 4.170 -0.003 0.000 0.244 503 I C 1.105 177.207 176.117 -0.025 0.000 1.075 503 I CA 0.913 62.202 61.300 -0.019 0.000 1.332 503 I CB -0.628 37.363 38.000 -0.015 0.000 1.033 503 I HN 0.631 nan 8.210 nan 0.000 0.410 504 N N 0.339 119.019 118.700 -0.034 0.000 2.476 504 N HA 0.045 4.783 4.740 -0.003 0.000 0.275 504 N C 0.473 175.947 175.510 -0.060 0.000 1.190 504 N CA -0.513 52.512 53.050 -0.042 0.000 0.977 504 N CB 0.572 39.034 38.487 -0.042 0.000 1.200 504 N HN -0.042 nan 8.380 nan 0.000 0.515 505 D N -0.570 119.792 120.400 -0.063 0.000 2.081 505 D HA -0.115 4.523 4.640 -0.003 0.000 0.194 505 D C -0.613 175.608 176.300 -0.131 0.000 0.986 505 D CA 1.328 55.277 54.000 -0.085 0.000 0.837 505 D CB -0.279 40.484 40.800 -0.061 0.000 0.985 505 D HN 0.610 nan 8.370 nan 0.000 0.448 506 D N 0.420 120.753 120.400 -0.111 0.000 2.177 506 D HA 0.184 4.822 4.640 -0.003 0.000 0.247 506 D C -0.711 175.519 176.300 -0.117 0.000 1.063 506 D CA -0.418 53.502 54.000 -0.133 0.000 0.867 506 D CB 1.301 42.043 40.800 -0.096 0.000 1.168 506 D HN 0.111 nan 8.370 nan 0.000 0.445 507 D N 1.687 122.006 120.400 -0.136 0.000 2.424 507 D HA 0.035 4.673 4.640 -0.003 0.000 0.244 507 D C -1.164 175.081 176.300 -0.091 0.000 1.134 507 D CA -1.237 52.700 54.000 -0.105 0.000 0.881 507 D CB 1.117 41.851 40.800 -0.109 0.000 1.191 507 D HN 0.019 nan 8.370 nan 0.000 0.445 508 P HA -0.222 nan 4.420 nan 0.000 0.217 508 P C 0.498 177.753 177.300 -0.074 0.000 1.151 508 P CA 1.487 64.550 63.100 -0.062 0.000 0.849 508 P CB 0.145 31.817 31.700 -0.047 0.000 0.787 509 K N -0.361 119.982 120.400 -0.095 0.000 2.525 509 K HA 0.119 4.437 4.320 -0.003 0.000 0.192 509 K C 1.256 177.762 176.600 -0.157 0.000 1.029 509 K CA -0.010 56.200 56.287 -0.127 0.000 1.029 509 K CB -0.333 32.072 32.500 -0.158 0.000 0.814 509 K HN 0.116 nan 8.250 nan 0.000 0.503 510 G N 1.668 110.386 108.800 -0.136 0.000 2.299 510 G HA2 0.076 4.034 3.960 -0.003 0.000 0.256 510 G HA3 0.076 4.034 3.960 -0.003 0.000 0.256 510 G C -0.120 174.727 174.900 -0.087 0.000 1.259 510 G CA -0.353 44.672 45.100 -0.125 0.000 0.943 510 G HN 0.154 nan 8.290 nan 0.000 0.479 511 I N 2.402 122.926 120.570 -0.077 0.000 2.587 511 I HA -0.013 4.155 4.170 -0.003 0.000 0.284 511 I C 1.487 177.584 176.117 -0.032 0.000 1.134 511 I CA 0.330 61.598 61.300 -0.054 0.000 1.410 511 I CB 1.149 39.114 38.000 -0.058 0.000 1.392 511 I HN 0.586 nan 8.210 nan 0.000 0.545 512 S N 4.647 120.329 115.700 -0.029 0.000 2.559 512 S HA 0.126 4.594 4.470 -0.003 0.000 0.226 512 S C 0.429 175.025 174.600 -0.006 0.000 1.000 512 S CA -0.503 57.691 58.200 -0.010 0.000 0.948 512 S CB -0.275 62.915 63.200 -0.018 0.000 0.870 512 S HN 0.453 nan 8.310 nan 0.000 0.497 513 V N 0.918 120.813 119.914 -0.031 0.000 2.655 513 V HA 0.673 4.791 4.120 -0.003 0.000 0.300 513 V C -0.252 175.809 176.094 -0.054 0.000 1.044 513 V CA 0.129 62.391 62.300 -0.063 0.000 1.095 513 V CB 0.267 32.024 31.823 -0.110 0.000 0.952 513 V HN 0.346 nan 8.190 nan 0.000 0.485 514 T N 2.577 117.080 114.554 -0.085 0.000 2.830 514 T HA 0.465 4.813 4.350 -0.003 0.000 0.322 514 T C 0.189 174.827 174.700 -0.103 0.000 1.501 514 T CA 0.095 62.160 62.100 -0.059 0.000 1.036 514 T CB 1.363 70.335 68.868 0.174 0.000 1.379 514 T HN 1.742 nan 8.240 nan 0.000 0.493 515 S N 0.265 115.921 115.700 -0.073 0.000 3.380 515 S HA -0.232 4.236 4.470 -0.003 0.000 0.300 515 S C 1.022 175.572 174.600 -0.083 0.000 1.255 515 S CA 2.427 60.627 58.200 -0.001 0.000 0.963 515 S CB -1.517 61.718 63.200 0.059 0.000 1.106 515 S HN 1.356 nan 8.310 nan 0.000 0.629 516 S N -1.394 114.180 115.700 -0.209 0.000 2.692 516 S HA 0.369 4.837 4.470 -0.003 0.000 0.269 516 S C 1.382 175.837 174.600 -0.242 0.000 1.080 516 S CA 0.210 58.307 58.200 -0.172 0.000 1.058 516 S CB -0.114 63.002 63.200 -0.140 0.000 0.982 516 S HN 0.336 nan 8.310 nan 0.000 0.534 517 M N 1.216 120.549 119.600 -0.445 0.000 2.388 517 M HA 0.386 4.864 4.480 -0.003 0.000 0.265 517 M C 0.796 176.827 176.300 -0.448 0.000 1.088 517 M CA 0.800 55.793 55.300 -0.512 0.000 1.134 517 M CB -1.377 30.816 32.600 -0.678 0.000 1.384 517 M HN 0.367 nan 8.290 nan 0.000 0.447 518 F N 1.096 121.004 119.950 -0.070 0.000 2.769 518 F HA 0.079 4.606 4.527 -0.001 0.000 0.304 518 F C 1.172 176.843 175.800 -0.215 0.000 1.158 518 F CA -0.686 57.215 58.000 -0.166 0.000 1.398 518 F CB -0.729 38.233 39.000 -0.063 0.000 1.094 518 F HN -0.140 nan 8.300 nan 0.000 0.553 519 V N -0.313 119.554 119.914 -0.078 0.000 2.614 519 V HA 0.562 4.680 4.120 -0.003 0.000 0.291 519 V C 0.090 176.083 176.094 -0.168 0.000 1.049 519 V CA -0.425 61.820 62.300 -0.092 0.000 1.038 519 V CB 0.784 32.567 31.823 -0.067 0.000 0.980 519 V HN 0.212 nan 8.190 nan 0.000 0.481 520 T N 1.141 115.590 114.554 -0.175 0.000 2.893 520 T HA 0.586 4.934 4.350 -0.003 0.000 0.293 520 T C -0.667 173.972 174.700 -0.102 0.000 1.027 520 T CA -0.527 61.414 62.100 -0.266 0.000 0.988 520 T CB 1.439 69.990 68.868 -0.528 0.000 1.043 520 T HN 1.015 nan 8.240 nan 0.000 0.461 521 D N 0.996 121.352 120.400 -0.074 0.000 2.368 521 D HA 0.184 4.822 4.640 -0.003 0.000 0.240 521 D C 1.246 177.561 176.300 0.025 0.000 1.169 521 D CA -0.799 53.191 54.000 -0.018 0.000 0.906 521 D CB 0.859 41.644 40.800 -0.025 0.000 1.187 521 D HN 0.529 nan 8.370 nan 0.000 0.435 522 R N 0.559 121.065 120.500 0.009 0.000 2.127 522 R HA -0.166 4.172 4.340 -0.003 0.000 0.238 522 R C 2.045 178.335 176.300 -0.017 0.000 1.134 522 R CA 1.246 57.350 56.100 0.008 0.000 0.975 522 R CB -0.400 29.907 30.300 0.012 0.000 0.865 522 R HN 0.548 nan 8.270 nan 0.000 0.447 523 S N 0.416 116.101 115.700 -0.025 0.000 2.356 523 S HA -0.175 4.293 4.470 -0.003 0.000 0.223 523 S C 1.636 176.199 174.600 -0.062 0.000 1.032 523 S CA 1.146 59.307 58.200 -0.066 0.000 1.005 523 S CB -0.218 62.923 63.200 -0.097 0.000 0.867 523 S HN 0.391 nan 8.310 nan 0.000 0.449 524 F N 2.418 122.276 119.950 -0.152 0.000 2.113 524 F HA -0.055 4.471 4.527 -0.002 0.000 0.297 524 F C 1.849 177.521 175.800 -0.213 0.000 1.103 524 F CA 2.043 59.953 58.000 -0.149 0.000 1.248 524 F CB -0.650 38.279 39.000 -0.117 0.000 0.999 524 F HN 0.330 nan 8.300 nan 0.000 0.475 525 N N 0.535 119.204 118.700 -0.051 0.000 2.120 525 N HA -0.178 4.560 4.740 -0.003 0.000 0.188 525 N C 1.885 176.948 175.510 -0.747 0.000 1.024 525 N CA 1.616 54.423 53.050 -0.406 0.000 0.852 525 N CB -0.237 38.111 38.487 -0.232 0.000 1.003 525 N HN 0.290 nan 8.380 nan 0.000 0.424 526 I N 1.115 121.491 120.570 -0.323 0.000 2.315 526 I HA -0.201 3.967 4.170 -0.003 0.000 0.248 526 I C 2.426 178.439 176.117 -0.172 0.000 1.117 526 I CA 0.622 61.837 61.300 -0.141 0.000 1.404 526 I CB -0.188 37.797 38.000 -0.024 0.000 1.071 526 I HN 0.161 nan 8.210 nan 0.000 0.419 527 A N 0.518 123.190 122.820 -0.247 0.000 1.930 527 A HA -0.110 4.208 4.320 -0.003 0.000 0.217 527 A C 2.533 179.951 177.584 -0.277 0.000 1.175 527 A CA 1.638 53.533 52.037 -0.238 0.000 0.627 527 A CB -0.820 18.022 19.000 -0.264 0.000 0.815 527 A HN 0.400 nan 8.150 nan 0.000 0.443 528 A N -0.867 121.670 122.820 -0.472 0.000 1.877 528 A HA -0.128 4.190 4.320 -0.003 0.000 0.216 528 A C 2.109 179.601 177.584 -0.153 0.000 1.186 528 A CA 1.520 53.305 52.037 -0.420 0.000 0.620 528 A CB -0.971 17.692 19.000 -0.562 0.000 0.822 528 A HN 0.675 nan 8.150 nan 0.000 0.443 529 Y N -0.208 120.051 120.300 -0.068 0.000 2.224 529 Y HA -0.142 4.406 4.550 -0.003 0.000 0.289 529 Y C 2.828 178.713 175.900 -0.026 0.000 1.146 529 Y CA 0.194 58.277 58.100 -0.029 0.000 1.182 529 Y CB -0.622 37.828 38.460 -0.017 0.000 0.983 529 Y HN 0.397 nan 8.280 nan 0.000 0.524 530 G N 0.724 109.578 108.800 0.090 0.000 2.459 530 G HA2 -0.262 3.696 3.960 -0.003 0.000 0.217 530 G HA3 -0.262 3.696 3.960 -0.003 0.000 0.217 530 G C 1.555 176.480 174.900 0.043 0.000 1.183 530 G CA 1.333 46.459 45.100 0.043 0.000 0.776 530 G HN 0.378 nan 8.290 nan 0.000 0.552 531 I N 0.399 120.984 120.570 0.025 0.000 2.286 531 I HA -0.173 3.995 4.170 -0.003 0.000 0.248 531 I C 2.946 179.084 176.117 0.035 0.000 1.115 531 I CA 1.012 62.332 61.300 0.033 0.000 1.392 531 I CB -0.113 37.893 38.000 0.010 0.000 1.065 531 I HN 0.183 nan 8.210 nan 0.000 0.418 532 M N -0.234 119.402 119.600 0.061 0.000 2.132 532 M HA -0.178 4.300 4.480 -0.003 0.000 0.263 532 M C 2.360 178.702 176.300 0.070 0.000 1.065 532 M CA 1.912 57.261 55.300 0.082 0.000 1.122 532 M CB -0.320 32.352 32.600 0.120 0.000 1.365 532 M HN 0.163 nan 8.290 nan 0.000 0.411 533 I N -0.546 120.064 120.570 0.066 0.000 2.286 533 I HA -0.241 3.927 4.170 -0.003 0.000 0.248 533 I C 2.260 178.399 176.117 0.036 0.000 1.115 533 I CA 0.898 62.228 61.300 0.050 0.000 1.392 533 I CB -0.279 37.750 38.000 0.047 0.000 1.065 533 I HN 0.054 nan 8.210 nan 0.000 0.418 534 V N 0.678 120.606 119.914 0.022 0.000 2.307 534 V HA -0.265 3.853 4.120 -0.003 0.000 0.245 534 V C 2.368 178.426 176.094 -0.060 0.000 1.045 534 V CA 1.647 63.938 62.300 -0.016 0.000 1.024 534 V CB -0.415 31.402 31.823 -0.010 0.000 0.651 534 V HN 0.349 nan 8.190 nan 0.000 0.449 535 L N -0.087 121.114 121.223 -0.036 0.000 2.079 535 L HA -0.216 4.122 4.340 -0.003 0.000 0.210 535 L C 2.661 179.627 176.870 0.161 0.000 1.081 535 L CA 1.586 56.439 54.840 0.022 0.000 0.752 535 L CB -0.648 41.474 42.059 0.105 0.000 0.896 535 L HN 0.388 nan 8.230 nan 0.000 0.433 536 A N -0.623 122.267 122.820 0.116 0.000 1.858 536 A HA -0.173 4.145 4.320 -0.003 0.000 0.216 536 A C 2.296 179.961 177.584 0.135 0.000 1.190 536 A CA 1.932 54.047 52.037 0.129 0.000 0.617 536 A CB -0.881 18.168 19.000 0.081 0.000 0.827 536 A HN 0.189 nan 8.150 nan 0.000 0.443 537 V N 0.125 120.087 119.914 0.078 0.000 2.295 537 V HA -0.273 3.845 4.120 -0.003 0.000 0.246 537 V C 2.598 178.734 176.094 0.071 0.000 1.049 537 V CA 2.025 64.368 62.300 0.070 0.000 1.024 537 V CB -0.826 31.020 31.823 0.037 0.000 0.648 537 V HN 0.572 nan 8.190 nan 0.000 0.447 538 L N -1.451 119.751 121.223 -0.035 0.000 2.043 538 L HA -0.249 4.088 4.340 -0.003 0.000 0.212 538 L C 2.391 179.271 176.870 0.016 0.000 1.075 538 L CA 1.933 56.673 54.840 -0.166 0.000 0.752 538 L CB -0.594 41.010 42.059 -0.759 0.000 0.891 538 L HN 0.338 nan 8.230 nan 0.000 0.432 539 Y N -1.074 119.318 120.300 0.153 0.000 2.546 539 Y HA -0.086 4.462 4.550 -0.004 0.000 0.287 539 Y C 2.295 178.306 175.900 0.185 0.000 1.158 539 Y CA 0.969 59.191 58.100 0.203 0.000 1.307 539 Y CB -0.079 38.467 38.460 0.143 0.000 1.036 539 Y HN 0.110 nan 8.280 nan 0.000 0.532 540 T N -1.153 113.575 114.554 0.290 0.000 2.969 540 T HA -0.000 4.348 4.350 -0.003 0.000 0.250 540 T C 1.727 176.607 174.700 0.300 0.000 1.021 540 T CA 0.039 62.304 62.100 0.275 0.000 1.003 540 T CB -0.159 68.833 68.868 0.206 0.000 1.040 540 T HN 0.101 nan 8.240 nan 0.000 0.492 541 L N 1.504 122.880 121.223 0.255 0.000 1.963 541 L HA -0.070 4.267 4.340 -0.003 0.000 0.220 541 L C 1.936 178.968 176.870 0.270 0.000 1.076 541 L CA 2.001 56.980 54.840 0.232 0.000 0.772 541 L CB -0.924 41.261 42.059 0.210 0.000 0.892 541 L HN 0.287 nan 8.230 nan 0.000 0.435 542 F N -1.069 119.004 119.950 0.205 0.000 2.161 542 F HA -0.283 4.242 4.527 -0.004 0.000 0.300 542 F C 2.242 178.168 175.800 0.211 0.000 1.089 542 F CA 1.925 60.040 58.000 0.192 0.000 1.282 542 F CB -0.389 38.742 39.000 0.219 0.000 1.010 542 F HN 0.425 nan 8.300 nan 0.000 0.485 543 W N 0.569 121.950 121.300 0.136 0.000 2.348 543 W HA -0.231 4.427 4.660 -0.003 0.000 0.324 543 W C 2.032 178.532 176.519 -0.031 0.000 1.209 543 W CA 2.307 59.682 57.345 0.050 0.000 1.275 543 W CB -0.842 28.682 29.460 0.107 0.000 1.175 543 W HN -0.189 nan 8.180 nan 0.000 0.461 544 V N 1.567 121.534 119.914 0.088 0.000 2.237 544 V HA -0.223 3.895 4.120 -0.003 0.000 0.245 544 V C 0.343 176.368 176.094 -0.115 0.000 1.046 544 V CA 1.803 64.080 62.300 -0.038 0.000 1.007 544 V CB -0.859 31.028 31.823 0.106 0.000 0.638 544 V HN 0.151 nan 8.190 nan 0.000 0.445 545 N N -0.861 117.799 118.700 -0.065 0.000 2.576 545 N HA 0.462 5.200 4.740 -0.003 0.000 0.269 545 N C 0.484 175.919 175.510 -0.124 0.000 1.058 545 N CA 0.459 53.454 53.050 -0.093 0.000 0.860 545 N CB 1.838 40.308 38.487 -0.028 0.000 1.249 545 N HN 0.225 nan 8.380 nan 0.000 0.525 546 A N 1.354 124.005 122.820 -0.282 0.000 2.067 546 A HA -0.096 4.222 4.320 -0.003 0.000 0.219 546 A C 1.194 178.722 177.584 -0.093 0.000 1.158 546 A CA 1.325 53.127 52.037 -0.393 0.000 0.661 546 A CB -0.018 18.610 19.000 -0.621 0.000 0.801 546 A HN 0.451 nan 8.150 nan 0.000 0.452 547 D N -0.553 119.807 120.400 -0.066 0.000 2.323 547 D HA 0.223 4.861 4.640 -0.003 0.000 0.209 547 D C 1.860 178.175 176.300 0.024 0.000 0.973 547 D CA 0.849 54.839 54.000 -0.016 0.000 0.874 547 D CB 0.043 40.833 40.800 -0.017 0.000 0.930 547 D HN 0.425 nan 8.370 nan 0.000 0.521 548 A N 0.410 123.250 122.820 0.034 0.000 2.119 548 A HA -0.074 4.244 4.320 -0.003 0.000 0.216 548 A C 1.915 179.557 177.584 0.096 0.000 1.152 548 A CA 0.587 52.664 52.037 0.065 0.000 0.708 548 A CB -0.119 18.916 19.000 0.060 0.000 0.805 548 A HN 0.026 nan 8.150 nan 0.000 0.460 549 E N -0.128 120.139 120.200 0.110 0.000 2.204 549 E HA -0.156 4.192 4.350 -0.003 0.000 0.194 549 E C 1.622 178.244 176.600 0.037 0.000 0.989 549 E CA 0.928 57.401 56.400 0.122 0.000 0.824 549 E CB -0.171 29.648 29.700 0.198 0.000 0.756 549 E HN 0.695 nan 8.360 nan 0.000 0.477 550 I N 0.577 121.153 120.570 0.010 0.000 2.179 550 I HA -0.243 3.925 4.170 -0.003 0.000 0.242 550 I C 2.421 178.602 176.117 0.107 0.000 1.088 550 I CA 1.273 62.561 61.300 -0.019 0.000 1.357 550 I CB -0.476 37.459 38.000 -0.108 0.000 1.051 550 I HN -0.009 nan 8.210 nan 0.000 0.409 551 T N 0.787 115.450 114.554 0.182 0.000 2.746 551 T HA -0.181 4.167 4.350 -0.003 0.000 0.267 551 T C 1.906 176.763 174.700 0.262 0.000 1.039 551 T CA 1.369 63.658 62.100 0.315 0.000 1.142 551 T CB -0.425 68.579 68.868 0.227 0.000 0.866 551 T HN 0.174 nan 8.240 nan 0.000 0.444 552 L N 0.830 122.131 121.223 0.129 0.000 2.046 552 L HA -0.030 4.308 4.340 -0.003 0.000 0.208 552 L C 2.083 178.831 176.870 -0.203 0.000 1.077 552 L CA 1.431 56.291 54.840 0.034 0.000 0.747 552 L CB -0.517 41.634 42.059 0.152 0.000 0.896 552 L HN 0.158 nan 8.230 nan 0.000 0.432 553 I N -0.522 120.018 120.570 -0.050 0.000 2.202 553 I HA -0.279 3.889 4.170 -0.003 0.000 0.242 553 I C 2.524 178.570 176.117 -0.119 0.000 1.091 553 I CA 1.564 62.838 61.300 -0.044 0.000 1.368 553 I CB -1.002 37.053 38.000 0.093 0.000 1.058 553 I HN 0.251 nan 8.210 nan 0.000 0.410 554 I N 0.012 120.569 120.570 -0.021 0.000 2.133 554 I HA -0.298 3.870 4.170 -0.003 0.000 0.238 554 I C 2.378 178.331 176.117 -0.272 0.000 1.074 554 I CA 1.564 62.821 61.300 -0.073 0.000 1.342 554 I CB -0.504 37.531 38.000 0.058 0.000 1.053 554 I HN -0.018 nan 8.210 nan 0.000 0.404 555 F N 0.779 120.689 119.950 -0.066 0.000 2.451 555 F HA -0.064 4.461 4.527 -0.004 0.000 0.299 555 F C 2.324 178.015 175.800 -0.183 0.000 1.101 555 F CA 1.135 59.085 58.000 -0.083 0.000 1.436 555 F CB -0.841 38.142 39.000 -0.028 0.000 1.074 555 F HN 0.031 nan 8.300 nan 0.000 0.553 556 G N -0.887 107.709 108.800 -0.341 0.000 2.408 556 G HA2 -0.142 3.816 3.960 -0.003 0.000 0.213 556 G HA3 -0.142 3.816 3.960 -0.003 0.000 0.213 556 G C 1.751 176.508 174.900 -0.240 0.000 1.177 556 G CA 0.740 45.458 45.100 -0.638 0.000 0.802 556 G HN 0.238 nan 8.290 nan 0.000 0.533 557 V N 1.011 120.819 119.914 -0.176 0.000 2.515 557 V HA -0.078 4.040 4.120 -0.003 0.000 0.250 557 V C 2.795 178.880 176.094 -0.014 0.000 1.058 557 V CA 1.569 63.900 62.300 0.050 0.000 1.064 557 V CB -0.180 31.735 31.823 0.153 0.000 0.675 557 V HN 0.233 nan 8.190 nan 0.000 0.461 558 M N -0.119 119.412 119.600 -0.115 0.000 2.099 558 M HA -0.041 4.437 4.480 -0.003 0.000 0.262 558 M C 2.460 178.699 176.300 -0.103 0.000 1.067 558 M CA 2.103 57.298 55.300 -0.174 0.000 1.124 558 M CB -1.707 30.730 32.600 -0.272 0.000 1.353 558 M HN 0.427 nan 8.290 nan 0.000 0.410 559 A N 0.328 123.136 122.820 -0.020 0.000 1.978 559 A HA -0.044 4.274 4.320 -0.003 0.000 0.220 559 A C 2.410 180.010 177.584 0.026 0.000 1.170 559 A CA 2.001 54.065 52.037 0.046 0.000 0.636 559 A CB -1.387 17.673 19.000 0.099 0.000 0.810 559 A HN 0.548 nan 8.150 nan 0.000 0.448 560 G N -0.875 107.930 108.800 0.009 0.000 2.403 560 G HA2 0.006 3.964 3.960 -0.003 0.000 0.216 560 G HA3 0.006 3.964 3.960 -0.003 0.000 0.216 560 G C 1.453 176.334 174.900 -0.031 0.000 1.154 560 G CA 1.142 46.253 45.100 0.017 0.000 0.784 560 G HN 0.318 nan 8.290 nan 0.000 0.538 561 V N 1.198 121.038 119.914 -0.122 0.000 2.255 561 V HA -0.075 4.043 4.120 -0.003 0.000 0.243 561 V C 2.750 178.729 176.094 -0.190 0.000 1.038 561 V CA 1.416 63.562 62.300 -0.256 0.000 1.008 561 V CB -0.523 30.946 31.823 -0.589 0.000 0.645 561 V HN 0.339 nan 8.190 nan 0.000 0.449 562 I N 1.271 121.748 120.570 -0.155 0.000 2.163 562 I HA -0.205 3.963 4.170 -0.003 0.000 0.243 562 I C 2.641 178.747 176.117 -0.018 0.000 1.085 562 I CA 1.932 63.179 61.300 -0.087 0.000 1.347 562 I CB -1.049 36.919 38.000 -0.053 0.000 1.044 562 I HN 0.404 nan 8.210 nan 0.000 0.408 563 G N 0.027 108.842 108.800 0.026 0.000 2.442 563 G HA2 -0.230 3.728 3.960 -0.003 0.000 0.219 563 G HA3 -0.230 3.728 3.960 -0.003 0.000 0.219 563 G C 1.666 176.613 174.900 0.079 0.000 1.141 563 G CA 1.571 46.725 45.100 0.091 0.000 0.763 563 G HN 0.338 nan 8.290 nan 0.000 0.554 564 T N 0.777 115.351 114.554 0.033 0.000 2.732 564 T HA -0.015 4.333 4.350 -0.003 0.000 0.261 564 T C 2.313 177.043 174.700 0.050 0.000 1.040 564 T CA 0.862 62.990 62.100 0.048 0.000 1.145 564 T CB -0.141 68.739 68.868 0.019 0.000 0.866 564 T HN 0.199 nan 8.240 nan 0.000 0.427 565 I N 0.844 121.419 120.570 0.008 0.000 2.208 565 I HA -0.151 4.017 4.170 -0.003 0.000 0.245 565 I C 2.056 178.134 176.117 -0.065 0.000 1.097 565 I CA 1.340 62.652 61.300 0.020 0.000 1.363 565 I CB -0.101 37.895 38.000 -0.006 0.000 1.051 565 I HN 0.201 nan 8.210 nan 0.000 0.413 566 L N -0.662 120.513 121.223 -0.080 0.000 2.056 566 L HA -0.213 4.125 4.340 -0.003 0.000 0.207 566 L C 2.380 179.151 176.870 -0.164 0.000 1.078 566 L CA 0.838 55.575 54.840 -0.171 0.000 0.749 566 L CB -0.586 41.452 42.059 -0.034 0.000 0.901 566 L HN 0.276 nan 8.230 nan 0.000 0.433 567 L N -0.503 120.732 121.223 0.019 0.000 2.141 567 L HA -0.169 4.169 4.340 -0.003 0.000 0.209 567 L C 2.310 179.221 176.870 0.068 0.000 1.094 567 L CA 1.411 56.314 54.840 0.105 0.000 0.763 567 L CB -0.519 41.660 42.059 0.201 0.000 0.908 567 L HN 0.143 nan 8.230 nan 0.000 0.437 568 I N -1.612 118.957 120.570 -0.002 0.000 2.353 568 I HA -0.150 4.018 4.170 -0.003 0.000 0.248 568 I C 2.444 178.475 176.117 -0.143 0.000 1.119 568 I CA 0.871 62.139 61.300 -0.053 0.000 1.417 568 I CB -1.352 36.616 38.000 -0.053 0.000 1.078 568 I HN 0.148 nan 8.210 nan 0.000 0.421 569 S N 0.500 116.059 115.700 -0.235 0.000 2.370 569 S HA -0.191 4.277 4.470 -0.003 0.000 0.226 569 S C 1.971 176.369 174.600 -0.337 0.000 1.033 569 S CA 1.406 59.397 58.200 -0.348 0.000 1.011 569 S CB -0.439 62.460 63.200 -0.503 0.000 0.852 569 S HN 0.383 nan 8.310 nan 0.000 0.457 570 Y N 1.400 121.617 120.300 -0.138 0.000 2.457 570 Y HA 0.154 4.702 4.550 -0.003 0.000 0.292 570 Y C 2.540 178.465 175.900 0.042 0.000 1.125 570 Y CA 0.174 58.185 58.100 -0.148 0.000 1.254 570 Y CB -1.015 37.149 38.460 -0.494 0.000 1.012 570 Y HN 0.311 nan 8.280 nan 0.000 0.555 571 G N -0.294 108.600 108.800 0.157 0.000 2.448 571 G HA2 -0.144 3.814 3.960 -0.003 0.000 0.218 571 G HA3 -0.144 3.814 3.960 -0.003 0.000 0.218 571 G C 1.625 176.489 174.900 -0.060 0.000 1.135 571 G CA 0.596 45.758 45.100 0.104 0.000 0.784 571 G HN 0.403 nan 8.290 nan 0.000 0.543 572 I N 0.373 120.876 120.570 -0.112 0.000 2.353 572 I HA 0.017 4.185 4.170 -0.003 0.000 0.248 572 I C 1.933 178.003 176.117 -0.078 0.000 1.119 572 I CA 0.346 61.543 61.300 -0.172 0.000 1.417 572 I CB -0.001 37.887 38.000 -0.186 0.000 1.078 572 I HN 0.055 nan 8.210 nan 0.000 0.421 573 K N 0.000 120.396 120.400 -0.006 0.000 2.780 573 K HA 0.000 4.318 4.320 -0.003 0.000 0.191 573 K CA 0.000 56.312 56.287 0.042 0.000 0.838 573 K CB 0.000 32.559 32.500 0.098 0.000 1.064 573 K HN 0.000 nan 8.250 nan 0.000 0.543