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 2hu0_1_A DATA FIRST_RESID 83 DATA SEQUENCE VKLAGNSSLc PINGWAVYSK DNSIRIGSKG DVFVIREPFI ScSHLEcRTF DATA SEQUENCE FLTQGALLND KHSNGTVKDR SPHRTLMSCP VGEAPSYNSR FESVAWSASA DATA SEQUENCE cHDGTSWLTI GISGPDNGAV AVLKYNGIIT DTIKSWRNNI LRTQESEcAc DATA SEQUENCE VNGScFTVMT DGPSNGQASY KIFKMEKGKV VKSVELDAPN YHYEEcScYP DATA SEQUENCE NAGEITcVcR DNWHGSNRPW VSFNXQNLEY QIGYIcSGVF GDNPRPNDGT DATA SEQUENCE GXScXXGPVS SNGAYGVKGF SFKYGNGVWI GRTKSTNSRS GFEMIWDPNG DATA SEQUENCE WTETDSSFSV XKQDIVAITD WSGYSGSFVL TGLDcIRPcF WVELIRGRPK DATA SEQUENCE EXSTIWTSGS SISFcGVNSD TVGWSWPDGA ELPFTI 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 83 V HA 0.000 nan 4.120 nan 0.000 0.244 83 V C 0.000 176.047 176.094 -0.078 0.000 1.182 83 V CA 0.000 62.257 62.300 -0.072 0.000 1.235 83 V CB 0.000 31.796 31.823 -0.045 0.000 1.184 84 K N 2.634 123.012 120.400 -0.036 0.000 2.518 84 K HA 0.217 4.537 4.320 0.000 0.000 0.276 84 K C -0.340 176.258 176.600 -0.004 0.000 0.974 84 K CA -0.195 56.083 56.287 -0.015 0.000 0.986 84 K CB 0.305 32.808 32.500 0.005 0.000 0.901 84 K HN 0.417 nan 8.250 nan 0.000 0.497 85 L N 2.838 124.072 121.223 0.019 0.000 2.369 85 L HA 0.167 4.507 4.340 0.000 0.000 0.279 85 L C -0.288 176.612 176.870 0.049 0.000 1.108 85 L CA 0.462 55.325 54.840 0.038 0.000 0.852 85 L CB 0.280 42.378 42.059 0.066 0.000 1.169 85 L HN 0.715 nan 8.230 nan 0.000 0.452 86 A N 3.552 126.396 122.820 0.039 0.000 2.362 86 A HA 0.584 4.904 4.320 0.000 0.000 0.276 86 A C 0.841 178.452 177.584 0.045 0.000 1.153 86 A CA 0.117 52.177 52.037 0.039 0.000 0.813 86 A CB 0.304 19.320 19.000 0.027 0.000 1.081 86 A HN 0.877 nan 8.150 nan 0.000 0.507 87 G N 1.161 109.992 108.800 0.051 0.000 4.291 87 G HA2 0.172 4.132 3.960 0.000 0.000 0.304 87 G HA3 0.172 4.132 3.960 0.000 0.000 0.304 87 G C 0.475 175.390 174.900 0.024 0.000 1.264 87 G CA 0.211 45.339 45.100 0.047 0.000 1.039 87 G HN 0.939 nan 8.290 nan 0.000 0.578 88 N N -0.502 118.209 118.700 0.018 0.000 2.395 88 N HA -0.023 4.717 4.740 0.000 0.000 0.175 88 N C 1.407 176.917 175.510 -0.000 0.000 1.029 88 N CA 0.272 53.327 53.050 0.007 0.000 0.897 88 N CB 0.073 38.566 38.487 0.008 0.000 0.991 88 N HN 0.219 nan 8.380 nan 0.000 0.441 89 S N 0.085 115.786 115.700 0.001 0.000 2.606 89 S HA 0.281 4.751 4.470 0.000 0.000 0.257 89 S C 0.132 174.724 174.600 -0.013 0.000 1.327 89 S CA -0.803 57.393 58.200 -0.007 0.000 0.984 89 S CB 1.137 64.332 63.200 -0.008 0.000 0.941 89 S HN 0.176 nan 8.310 nan 0.000 0.576 90 S N -0.079 115.607 115.700 -0.023 0.000 2.718 90 S HA 0.487 4.957 4.470 0.000 0.000 0.300 90 S C 0.003 174.568 174.600 -0.058 0.000 1.117 90 S CA -0.933 57.244 58.200 -0.037 0.000 1.002 90 S CB 0.371 63.547 63.200 -0.039 0.000 1.092 90 S HN 0.601 nan 8.310 nan 0.000 0.542 91 L N 1.406 122.562 121.223 -0.112 0.000 2.525 91 L HA 0.070 4.410 4.340 0.000 0.000 0.278 91 L C 0.022 176.868 176.870 -0.039 0.000 1.218 91 L CA -0.434 54.308 54.840 -0.164 0.000 0.878 91 L CB -0.236 41.566 42.059 -0.428 0.000 1.127 91 L HN 0.690 nan 8.230 nan 0.000 0.492 92 c N 4.939 123.500 118.600 -0.064 0.000 2.642 92 c HA 0.113 4.683 4.570 0.000 0.000 0.420 92 c C -1.450 172.632 174.090 -0.013 0.000 1.349 92 c CA -1.176 55.117 56.329 -0.060 0.000 1.821 92 c CB -0.744 41.684 42.510 -0.135 0.000 2.637 92 c HN 0.530 nan 8.230 nan 0.000 0.605 93 P HA 0.274 nan 4.420 nan 0.000 0.265 93 P C -0.633 176.489 177.300 -0.297 0.000 1.193 93 P CA 0.639 63.648 63.100 -0.152 0.000 0.765 93 P CB 0.361 31.987 31.700 -0.123 0.000 0.823 94 I N -1.004 119.280 120.570 -0.476 0.000 2.894 94 I HA 0.464 4.634 4.170 0.000 0.000 0.302 94 I C 0.255 176.097 176.117 -0.458 0.000 1.188 94 I CA -0.980 60.007 61.300 -0.522 0.000 1.014 94 I CB 2.246 39.758 38.000 -0.813 0.000 1.242 94 I HN -0.015 nan 8.210 nan 0.000 0.430 95 N N 2.199 120.673 118.700 -0.378 0.000 2.463 95 N HA 0.333 5.073 4.740 0.000 0.000 0.183 95 N C 0.420 175.821 175.510 -0.181 0.000 1.064 95 N CA 0.672 53.598 53.050 -0.208 0.000 0.879 95 N CB 1.436 39.838 38.487 -0.142 0.000 1.148 95 N HN 0.924 nan 8.380 nan 0.000 0.451 96 G N -0.593 107.945 108.800 -0.436 0.000 2.634 96 G HA2 0.487 4.447 3.960 0.000 0.000 0.309 96 G HA3 0.487 4.447 3.960 0.000 0.000 0.309 96 G C -2.141 172.325 174.900 -0.725 0.000 1.299 96 G CA -0.747 44.091 45.100 -0.436 0.000 0.798 96 G HN 0.059 nan 8.290 nan 0.000 0.490 97 W N 0.313 121.563 121.300 -0.084 0.000 2.600 97 W HA 0.718 5.378 4.660 0.000 0.000 0.325 97 W C 0.178 176.776 176.519 0.131 0.000 1.034 97 W CA -0.616 56.720 57.345 -0.015 0.000 1.226 97 W CB 2.183 31.673 29.460 0.051 0.000 1.379 97 W HN 0.726 nan 8.180 nan 0.000 0.466 98 A N 2.721 125.694 122.820 0.254 0.000 2.306 98 A HA 0.737 5.057 4.320 0.000 0.000 0.314 98 A C -0.056 177.612 177.584 0.140 0.000 1.164 98 A CA -0.810 51.348 52.037 0.202 0.000 0.822 98 A CB 0.415 19.460 19.000 0.076 0.000 1.130 98 A HN 0.808 nan 8.150 nan 0.000 0.496 99 V N 0.396 120.256 119.914 -0.090 0.000 2.763 99 V HA 0.101 4.222 4.120 0.000 0.000 0.306 99 V C 0.606 176.519 176.094 -0.301 0.000 1.059 99 V CA 0.505 62.399 62.300 -0.677 0.000 1.138 99 V CB -0.181 31.124 31.823 -0.863 0.000 0.940 99 V HN 0.933 nan 8.190 nan 0.000 0.489 100 Y N 2.709 122.683 120.300 -0.543 0.000 2.664 100 Y HA 0.400 4.950 4.550 0.000 0.000 0.278 100 Y C 1.229 176.988 175.900 -0.235 0.000 1.130 100 Y CA 0.557 58.502 58.100 -0.259 0.000 1.260 100 Y CB 0.604 38.990 38.460 -0.122 0.000 1.369 100 Y HN 1.042 nan 8.280 nan 0.000 0.499 101 S N 0.124 115.639 115.700 -0.308 0.000 2.615 101 S HA 0.546 5.016 4.470 0.000 0.000 0.269 101 S C -1.586 172.868 174.600 -0.243 0.000 1.161 101 S CA -0.909 57.109 58.200 -0.303 0.000 0.817 101 S CB 2.348 65.374 63.200 -0.291 0.000 1.131 101 S HN 0.152 nan 8.310 nan 0.000 0.467 102 K N 0.936 121.242 120.400 -0.156 0.000 2.606 102 K HA 0.244 4.564 4.320 0.000 0.000 0.259 102 K C -0.858 175.712 176.600 -0.050 0.000 1.001 102 K CA -0.315 55.928 56.287 -0.073 0.000 0.881 102 K CB 1.114 33.600 32.500 -0.023 0.000 1.288 102 K HN 0.770 nan 8.250 nan 0.000 0.452 103 D N 2.937 123.310 120.400 -0.045 0.000 2.323 103 D HA -0.071 4.569 4.640 0.000 0.000 0.209 103 D C 0.041 176.321 176.300 -0.032 0.000 0.973 103 D CA 0.425 54.389 54.000 -0.061 0.000 0.874 103 D CB -0.245 40.497 40.800 -0.096 0.000 0.930 103 D HN 0.804 nan 8.370 nan 0.000 0.521 104 N N -0.606 118.100 118.700 0.009 0.000 2.678 104 N HA -0.300 4.440 4.740 0.000 0.000 0.250 104 N C 0.966 176.487 175.510 0.019 0.000 1.136 104 N CA 0.787 53.857 53.050 0.033 0.000 0.757 104 N CB -1.162 37.345 38.487 0.035 0.000 1.135 104 N HN 0.379 nan 8.380 nan 0.000 0.565 105 S N -0.017 115.674 115.700 -0.015 0.000 2.389 105 S HA -0.249 4.221 4.470 0.000 0.000 0.231 105 S C 1.571 176.171 174.600 -0.001 0.000 1.052 105 S CA 1.602 59.775 58.200 -0.045 0.000 1.053 105 S CB -0.405 62.733 63.200 -0.104 0.000 0.886 105 S HN 0.481 nan 8.310 nan 0.000 0.456 106 I N 1.486 122.087 120.570 0.051 0.000 2.353 106 I HA -0.098 4.072 4.170 0.000 0.000 0.248 106 I C 3.074 179.338 176.117 0.245 0.000 1.119 106 I CA 1.089 62.459 61.300 0.117 0.000 1.417 106 I CB -0.324 37.756 38.000 0.134 0.000 1.078 106 I HN 0.220 nan 8.210 nan 0.000 0.421 107 R N 0.899 121.508 120.500 0.182 0.000 2.073 107 R HA -0.108 4.232 4.340 0.000 0.000 0.234 107 R C 2.319 178.662 176.300 0.071 0.000 1.134 107 R CA 1.456 57.652 56.100 0.160 0.000 0.952 107 R CB -0.310 30.053 30.300 0.106 0.000 0.850 107 R HN 0.322 nan 8.270 nan 0.000 0.433 108 I N -0.110 120.479 120.570 0.032 0.000 2.394 108 I HA -0.140 4.030 4.170 0.000 0.000 0.251 108 I C 2.360 178.456 176.117 -0.036 0.000 1.136 108 I CA 1.246 62.536 61.300 -0.017 0.000 1.425 108 I CB -0.577 37.404 38.000 -0.032 0.000 1.079 108 I HN 0.339 nan 8.210 nan 0.000 0.425 109 G N -0.185 108.615 108.800 -0.001 0.000 2.498 109 G HA2 -0.252 3.708 3.960 0.000 0.000 0.219 109 G HA3 -0.252 3.708 3.960 0.000 0.000 0.219 109 G C 1.711 176.596 174.900 -0.025 0.000 1.119 109 G CA 0.928 46.020 45.100 -0.014 0.000 0.766 109 G HN 0.378 nan 8.290 nan 0.000 0.552 110 S N -0.289 115.343 115.700 -0.113 0.000 2.400 110 S HA -0.098 4.372 4.470 0.000 0.000 0.232 110 S C 2.075 176.495 174.600 -0.299 0.000 1.025 110 S CA 2.141 60.039 58.200 -0.503 0.000 0.993 110 S CB -0.130 62.685 63.200 -0.642 0.000 0.808 110 S HN 0.594 nan 8.310 nan 0.000 0.478 111 K N -0.842 119.454 120.400 -0.173 0.000 2.485 111 K HA 0.267 4.587 4.320 0.000 0.000 0.200 111 K C 1.116 177.662 176.600 -0.091 0.000 1.352 111 K CA 0.511 56.723 56.287 -0.125 0.000 0.953 111 K CB -0.231 32.207 32.500 -0.102 0.000 1.387 111 K HN 0.295 nan 8.250 nan 0.000 0.512 112 G N 1.016 109.765 108.800 -0.084 0.000 2.750 112 G HA2 -0.017 3.943 3.960 0.000 0.000 0.250 112 G HA3 -0.017 3.943 3.960 0.000 0.000 0.250 112 G C -0.749 174.081 174.900 -0.118 0.000 1.230 112 G CA -0.200 44.853 45.100 -0.078 0.000 0.883 112 G HN 0.306 nan 8.290 nan 0.000 0.573 113 D N 0.214 120.520 120.400 -0.156 0.000 2.564 113 D HA 0.332 4.972 4.640 0.000 0.000 0.226 113 D C -0.099 175.937 176.300 -0.440 0.000 1.149 113 D CA 0.023 53.846 54.000 -0.295 0.000 0.994 113 D CB 0.997 41.584 40.800 -0.354 0.000 1.029 113 D HN 0.019 nan 8.370 nan 0.000 0.517 114 V N 1.977 121.695 119.914 -0.327 0.000 2.547 114 V HA 0.364 4.484 4.120 0.000 0.000 0.299 114 V C 0.420 176.335 176.094 -0.298 0.000 1.040 114 V CA -0.872 61.226 62.300 -0.337 0.000 0.913 114 V CB 1.370 33.072 31.823 -0.201 0.000 0.992 114 V HN 0.252 nan 8.190 nan 0.000 0.449 115 F N 2.497 122.315 119.950 -0.220 0.000 2.506 115 F HA 0.243 4.770 4.527 0.000 0.000 0.351 115 F C 0.590 176.290 175.800 -0.166 0.000 1.136 115 F CA 0.057 57.959 58.000 -0.163 0.000 1.298 115 F CB 1.207 40.137 39.000 -0.117 0.000 1.145 115 F HN 0.329 nan 8.300 nan 0.000 0.593 116 V N 6.926 126.919 119.914 0.132 0.000 2.455 116 V HA 0.432 4.552 4.120 0.000 0.000 0.273 116 V C -0.233 175.905 176.094 0.073 0.000 1.045 116 V CA -0.258 62.064 62.300 0.037 0.000 0.976 116 V CB 0.086 31.925 31.823 0.028 0.000 0.993 116 V HN 0.616 nan 8.190 nan 0.000 0.475 117 I N 5.249 125.838 120.570 0.032 0.000 3.239 117 I HA 0.832 5.002 4.170 0.000 0.000 0.314 117 I C -0.943 175.204 176.117 0.050 0.000 1.126 117 I CA -1.306 60.020 61.300 0.044 0.000 0.973 117 I CB 2.469 40.444 38.000 -0.041 0.000 1.252 117 I HN 0.440 nan 8.210 nan 0.000 0.463 118 R N 1.555 122.096 120.500 0.068 0.000 2.771 118 R HA 0.295 4.635 4.340 0.000 0.000 0.274 118 R C -1.164 175.181 176.300 0.075 0.000 0.987 118 R CA -0.513 55.609 56.100 0.036 0.000 0.908 118 R CB 1.464 31.765 30.300 0.002 0.000 1.213 118 R HN 0.919 nan 8.270 nan 0.000 0.468 119 E N 0.369 120.615 120.200 0.077 0.000 2.332 119 E HA -0.150 4.200 4.350 0.000 0.000 0.162 119 E C -2.110 174.502 176.600 0.019 0.000 1.637 119 E CA 0.096 56.607 56.400 0.184 0.000 0.654 119 E CB -1.100 28.818 29.700 0.364 0.000 1.072 119 E HN 0.215 nan 8.360 nan 0.000 0.336 120 P HA 0.121 nan 4.420 nan 0.000 0.241 120 P C -0.458 176.346 177.300 -0.826 0.000 1.780 120 P CA -0.362 62.549 63.100 -0.315 0.000 1.111 120 P CB -0.647 30.934 31.700 -0.198 0.000 1.852 121 F N 1.909 121.282 119.950 -0.963 0.000 2.371 121 F HA 0.562 5.089 4.527 0.000 0.000 0.329 121 F C 0.113 175.522 175.800 -0.653 0.000 1.107 121 F CA -1.431 55.635 58.000 -1.557 0.000 1.137 121 F CB 0.332 38.904 39.000 -0.713 0.000 1.214 121 F HN -0.020 nan 8.300 nan 0.000 0.536 122 I N 1.807 122.096 120.570 -0.468 0.000 2.566 122 I HA 0.481 4.651 4.170 0.000 0.000 0.303 122 I C 0.022 176.171 176.117 0.053 0.000 0.983 122 I CA -0.577 60.517 61.300 -0.343 0.000 1.235 122 I CB 1.748 39.145 38.000 -1.005 0.000 1.386 122 I HN 0.789 nan 8.210 nan 0.000 0.494 123 S N 3.428 119.245 115.700 0.194 0.000 2.537 123 S HA 0.607 5.077 4.470 0.000 0.000 0.271 123 S C -1.270 173.708 174.600 0.629 0.000 1.148 123 S CA -0.534 57.958 58.200 0.486 0.000 0.868 123 S CB 1.121 64.651 63.200 0.550 0.000 1.115 123 S HN 0.696 nan 8.310 nan 0.000 0.461 124 c N 2.539 121.484 118.600 0.575 0.000 2.719 124 c HA 0.973 5.543 4.570 0.000 0.000 0.327 124 c C 0.810 174.971 174.090 0.118 0.000 1.238 124 c CA -0.527 56.062 56.329 0.433 0.000 1.727 124 c CB 1.241 43.945 42.510 0.323 0.000 2.256 124 c HN 1.023 nan 8.230 nan 0.000 0.489 125 S N -0.008 115.628 115.700 -0.107 0.000 2.788 125 S HA 0.421 4.891 4.470 0.000 0.000 0.291 125 S C 0.652 175.100 174.600 -0.253 0.000 1.061 125 S CA -0.234 57.605 58.200 -0.603 0.000 0.923 125 S CB 0.129 62.597 63.200 -1.219 0.000 1.339 125 S HN 0.920 nan 8.310 nan 0.000 0.591 126 H N -0.014 118.816 119.070 -0.400 0.000 2.539 126 H HA 0.418 4.974 4.556 0.000 0.000 0.267 126 H C 1.088 176.359 175.328 -0.096 0.000 0.982 126 H CA 0.246 56.202 56.048 -0.154 0.000 1.146 126 H CB -0.376 29.328 29.762 -0.097 0.000 1.382 126 H HN 0.439 nan 8.280 nan 0.000 0.577 127 L N -0.010 120.915 121.223 -0.497 0.000 2.766 127 L HA 0.248 4.588 4.340 0.000 0.000 0.241 127 L C 0.317 177.113 176.870 -0.123 0.000 1.080 127 L CA 0.165 54.803 54.840 -0.337 0.000 0.909 127 L CB 0.645 42.428 42.059 -0.459 0.000 1.277 127 L HN 0.250 nan 8.230 nan 0.000 0.510 128 E N -1.412 118.756 120.200 -0.053 0.000 2.447 128 E HA 0.432 4.782 4.350 0.000 0.000 0.279 128 E C -1.681 175.022 176.600 0.173 0.000 1.053 128 E CA -0.914 55.522 56.400 0.060 0.000 0.840 128 E CB 1.953 31.686 29.700 0.056 0.000 1.409 128 E HN -0.140 nan 8.360 nan 0.000 0.461 129 c N 0.410 119.122 118.600 0.187 0.000 2.507 129 c HA 0.744 5.314 4.570 0.000 0.000 0.319 129 c C -0.505 173.647 174.090 0.103 0.000 1.208 129 c CA -0.546 55.923 56.329 0.232 0.000 1.619 129 c CB 0.935 43.601 42.510 0.261 0.000 2.230 129 c HN 0.619 nan 8.230 nan 0.000 0.492 130 R N 0.581 121.118 120.500 0.061 0.000 2.837 130 R HA 0.698 5.038 4.340 0.000 0.000 0.271 130 R C -1.098 175.035 176.300 -0.278 0.000 0.993 130 R CA -0.527 55.448 56.100 -0.209 0.000 0.931 130 R CB 1.972 31.971 30.300 -0.502 0.000 1.206 130 R HN 0.627 nan 8.270 nan 0.000 0.474 131 T N 2.126 116.434 114.554 -0.409 0.000 2.771 131 T HA 0.473 4.823 4.350 0.000 0.000 0.281 131 T C -0.901 173.448 174.700 -0.585 0.000 0.982 131 T CA -0.276 61.603 62.100 -0.370 0.000 0.978 131 T CB 0.269 68.991 68.868 -0.244 0.000 0.930 131 T HN 0.159 nan 8.240 nan 0.000 0.447 132 F N 4.095 123.615 119.950 -0.718 0.000 2.425 132 F HA 0.766 5.293 4.527 0.000 0.000 0.331 132 F C 0.033 175.407 175.800 -0.709 0.000 1.085 132 F CA -1.210 56.228 58.000 -0.937 0.000 1.028 132 F CB 1.007 39.138 39.000 -1.447 0.000 1.177 132 F HN 0.571 nan 8.300 nan 0.000 0.487 133 F N -0.527 119.171 119.950 -0.420 0.000 2.741 133 F HA 0.766 5.293 4.527 0.000 0.000 0.313 133 F C -2.241 173.454 175.800 -0.176 0.000 1.153 133 F CA -1.608 56.227 58.000 -0.275 0.000 0.931 133 F CB 1.170 40.021 39.000 -0.249 0.000 1.335 133 F HN 0.181 nan 8.300 nan 0.000 0.460 134 L N 1.716 123.002 121.223 0.105 0.000 2.329 134 L HA 0.779 5.119 4.340 0.000 0.000 0.279 134 L C -0.451 176.470 176.870 0.085 0.000 1.014 134 L CA -0.730 54.122 54.840 0.019 0.000 0.814 134 L CB 2.378 44.482 42.059 0.076 0.000 1.257 134 L HN 0.960 nan 8.230 nan 0.000 0.424 135 T N -2.065 112.473 114.554 -0.026 0.000 2.907 135 T HA 0.289 4.639 4.350 0.000 0.000 0.292 135 T C 0.224 174.922 174.700 -0.002 0.000 1.043 135 T CA -0.833 61.241 62.100 -0.043 0.000 1.003 135 T CB 2.255 70.924 68.868 -0.332 0.000 1.084 135 T HN 0.431 nan 8.240 nan 0.000 0.483 136 Q N 0.542 120.372 119.800 0.050 0.000 2.444 136 Q HA 0.183 4.523 4.340 0.000 0.000 0.206 136 Q C 1.292 177.344 176.000 0.086 0.000 0.948 136 Q CA 0.866 56.732 55.803 0.104 0.000 0.946 136 Q CB 0.155 28.966 28.738 0.122 0.000 1.027 136 Q HN 1.297 nan 8.270 nan 0.000 0.513 137 G N 0.773 109.590 108.800 0.028 0.000 2.303 137 G HA2 -0.127 3.833 3.960 0.000 0.000 0.260 137 G HA3 -0.127 3.833 3.960 0.000 0.000 0.260 137 G C -0.167 174.789 174.900 0.094 0.000 1.106 137 G CA 0.247 45.375 45.100 0.047 0.000 0.900 137 G HN 0.526 nan 8.290 nan 0.000 0.495 138 A N -0.436 122.492 122.820 0.181 0.000 2.572 138 A HA 0.881 5.201 4.320 0.000 0.000 0.295 138 A C -0.272 177.413 177.584 0.170 0.000 1.072 138 A CA -0.741 51.386 52.037 0.149 0.000 0.691 138 A CB 1.406 20.484 19.000 0.130 0.000 1.291 138 A HN 0.829 nan 8.150 nan 0.000 0.404 139 L N 1.522 122.780 121.223 0.059 0.000 2.352 139 L HA 0.475 4.815 4.340 0.000 0.000 0.269 139 L C -0.097 176.716 176.870 -0.096 0.000 1.034 139 L CA -0.808 54.005 54.840 -0.046 0.000 0.806 139 L CB 1.270 43.251 42.059 -0.129 0.000 1.244 139 L HN 0.652 nan 8.230 nan 0.000 0.447 140 L N 2.292 123.417 121.223 -0.165 0.000 2.483 140 L HA 0.002 4.342 4.340 0.000 0.000 0.276 140 L C 0.988 177.748 176.870 -0.184 0.000 1.213 140 L CA 0.283 54.955 54.840 -0.279 0.000 0.843 140 L CB -0.034 41.870 42.059 -0.259 0.000 1.107 140 L HN 0.767 nan 8.230 nan 0.000 0.487 141 N N 0.846 119.412 118.700 -0.224 0.000 2.782 141 N HA -0.196 4.544 4.740 0.000 0.000 0.251 141 N C -0.711 174.769 175.510 -0.050 0.000 1.101 141 N CA 1.096 54.109 53.050 -0.061 0.000 0.764 141 N CB -0.764 37.712 38.487 -0.018 0.000 1.122 141 N HN 0.794 nan 8.380 nan 0.000 0.561 142 D N -0.271 120.091 120.400 -0.063 0.000 2.481 142 D HA 0.295 4.935 4.640 0.000 0.000 0.244 142 D C 1.339 177.628 176.300 -0.018 0.000 1.057 142 D CA -0.466 53.524 54.000 -0.017 0.000 0.848 142 D CB 0.981 41.797 40.800 0.026 0.000 1.388 142 D HN 0.148 nan 8.370 nan 0.000 0.475 143 K N 2.076 122.438 120.400 -0.063 0.000 2.228 143 K HA -0.250 4.070 4.320 0.000 0.000 0.205 143 K C 0.769 177.279 176.600 -0.152 0.000 1.045 143 K CA 1.321 57.533 56.287 -0.125 0.000 0.931 143 K CB -0.247 32.126 32.500 -0.212 0.000 0.727 143 K HN 0.519 nan 8.250 nan 0.000 0.458 144 H N 1.001 120.076 119.070 0.008 0.000 2.555 144 H HA 0.043 4.599 4.556 0.000 0.000 0.269 144 H C 1.396 176.739 175.328 0.026 0.000 0.988 144 H CA 1.166 57.218 56.048 0.008 0.000 1.178 144 H CB 0.301 30.057 29.762 -0.010 0.000 1.373 144 H HN 0.471 nan 8.280 nan 0.000 0.588 145 S N 0.341 116.108 115.700 0.110 0.000 2.803 145 S HA -0.059 4.411 4.470 0.000 0.000 0.228 145 S C 1.559 176.253 174.600 0.157 0.000 0.953 145 S CA -0.271 57.993 58.200 0.107 0.000 0.983 145 S CB -0.232 62.972 63.200 0.007 0.000 0.784 145 S HN 0.246 nan 8.310 nan 0.000 0.498 146 N N 2.440 121.211 118.700 0.119 0.000 2.242 146 N HA -0.170 4.570 4.740 0.000 0.000 0.191 146 N C 1.704 177.281 175.510 0.111 0.000 1.005 146 N CA 1.442 54.556 53.050 0.107 0.000 0.877 146 N CB -1.101 37.423 38.487 0.061 0.000 0.983 146 N HN 0.784 nan 8.380 nan 0.000 0.439 147 G N -0.587 108.285 108.800 0.118 0.000 2.249 147 G HA2 -0.407 3.553 3.960 0.000 0.000 0.273 147 G HA3 -0.407 3.553 3.960 0.000 0.000 0.273 147 G C 1.048 175.980 174.900 0.055 0.000 0.995 147 G CA 1.828 46.986 45.100 0.097 0.000 0.671 147 G HN 0.609 nan 8.290 nan 0.000 0.539 148 T N -1.657 112.924 114.554 0.045 0.000 3.098 148 T HA 0.291 4.641 4.350 0.000 0.000 0.266 148 T C 1.210 175.927 174.700 0.029 0.000 1.145 148 T CA 0.660 62.775 62.100 0.025 0.000 1.092 148 T CB -0.076 68.804 68.868 0.019 0.000 0.908 148 T HN 0.643 nan 8.240 nan 0.000 0.526 149 V N 2.806 122.750 119.914 0.049 0.000 2.872 149 V HA 0.121 4.241 4.120 0.000 0.000 0.307 149 V C 0.790 176.897 176.094 0.023 0.000 1.072 149 V CA -1.128 61.203 62.300 0.053 0.000 1.148 149 V CB 0.043 31.926 31.823 0.100 0.000 0.954 149 V HN 0.636 nan 8.190 nan 0.000 0.490 150 K N 2.959 123.358 120.400 -0.002 0.000 2.518 150 K HA 0.019 4.339 4.320 0.000 0.000 0.276 150 K C 0.485 177.055 176.600 -0.050 0.000 0.974 150 K CA -0.080 56.181 56.287 -0.044 0.000 0.986 150 K CB 0.335 32.787 32.500 -0.080 0.000 0.901 150 K HN 0.574 nan 8.250 nan 0.000 0.497 151 D N 1.703 122.061 120.400 -0.070 0.000 2.133 151 D HA -0.163 4.478 4.640 0.000 0.000 0.195 151 D C 0.223 176.477 176.300 -0.077 0.000 0.997 151 D CA 1.553 55.526 54.000 -0.046 0.000 0.840 151 D CB 0.106 40.883 40.800 -0.038 0.000 0.947 151 D HN 0.479 nan 8.370 nan 0.000 0.452 152 R N 1.338 121.678 120.500 -0.267 0.000 3.171 152 R HA 0.186 4.526 4.340 0.000 0.000 0.241 152 R C 0.116 176.237 176.300 -0.299 0.000 1.421 152 R CA -0.254 55.501 56.100 -0.575 0.000 1.444 152 R CB 0.758 30.167 30.300 -1.485 0.000 1.247 152 R HN 0.022 nan 8.270 nan 0.000 0.636 153 S N 0.765 116.444 115.700 -0.036 0.000 2.687 153 S HA 0.426 4.896 4.470 0.000 0.000 0.283 153 S C -1.666 172.941 174.600 0.012 0.000 1.170 153 S CA -1.393 56.787 58.200 -0.033 0.000 1.008 153 S CB 1.528 64.737 63.200 0.015 0.000 1.026 153 S HN 0.249 nan 8.310 nan 0.000 0.541 154 P HA 0.141 nan 4.420 nan 0.000 0.256 154 P C -0.128 177.039 177.300 -0.220 0.000 1.335 154 P CA 0.531 63.545 63.100 -0.143 0.000 0.808 154 P CB -0.572 31.011 31.700 -0.195 0.000 1.305 155 H N -2.006 117.126 119.070 0.104 0.000 2.705 155 H HA 0.261 4.817 4.556 0.000 0.000 0.269 155 H C 0.834 176.205 175.328 0.071 0.000 0.998 155 H CA -0.483 55.607 56.048 0.070 0.000 1.193 155 H CB 0.323 30.115 29.762 0.050 0.000 1.485 155 H HN -0.076 nan 8.280 nan 0.000 0.521 156 R N 2.354 122.956 120.500 0.171 0.000 2.442 156 R HA 0.144 4.484 4.340 0.000 0.000 0.291 156 R C -0.370 175.976 176.300 0.077 0.000 1.069 156 R CA 0.248 56.432 56.100 0.139 0.000 1.022 156 R CB 0.321 30.748 30.300 0.211 0.000 0.976 156 R HN 0.269 nan 8.270 nan 0.000 0.443 157 T N 1.353 115.909 114.554 0.003 0.000 2.906 157 T HA 0.476 4.826 4.350 0.000 0.000 0.295 157 T C -1.101 173.459 174.700 -0.234 0.000 1.061 157 T CA -1.026 61.037 62.100 -0.062 0.000 1.000 157 T CB 1.391 70.286 68.868 0.045 0.000 1.103 157 T HN 0.324 nan 8.240 nan 0.000 0.486 158 L N 2.277 123.280 121.223 -0.367 0.000 2.282 158 L HA 0.779 5.119 4.340 0.000 0.000 0.288 158 L C -0.787 175.668 176.870 -0.691 0.000 1.033 158 L CA -0.465 54.109 54.840 -0.443 0.000 0.807 158 L CB 0.550 42.422 42.059 -0.311 0.000 1.209 158 L HN 0.839 nan 8.230 nan 0.000 0.423 159 M N 3.180 122.217 119.600 -0.939 0.000 2.664 159 M HA 0.634 5.114 4.480 0.000 0.000 0.279 159 M C -0.734 174.756 176.300 -1.350 0.000 1.275 159 M CA -0.690 53.972 55.300 -1.064 0.000 0.829 159 M CB 2.580 34.594 32.600 -0.977 0.000 1.727 159 M HN 0.690 nan 8.290 nan 0.000 0.459 160 S N 0.206 115.322 115.700 -0.972 0.000 2.579 160 S HA 0.911 5.381 4.470 0.000 0.000 0.272 160 S C -0.945 173.402 174.600 -0.420 0.000 1.141 160 S CA -0.767 56.857 58.200 -0.960 0.000 0.843 160 S CB 1.899 64.053 63.200 -1.743 0.000 1.122 160 S HN 1.120 nan 8.310 nan 0.000 0.468 161 C N -1.033 118.095 119.300 -0.287 0.000 3.288 161 C HA 0.856 5.316 4.460 0.000 0.000 0.318 161 C C -3.041 171.822 174.990 -0.212 0.000 1.356 161 C CA -1.956 56.966 59.018 -0.160 0.000 1.359 161 C CB 0.973 28.705 27.740 -0.013 0.000 1.688 161 C HN 0.747 nan 8.230 nan 0.000 0.467 162 P HA 0.137 nan 4.420 nan 0.000 0.267 162 P C -0.063 177.150 177.300 -0.145 0.000 1.200 162 P CA 0.464 63.482 63.100 -0.136 0.000 0.772 162 P CB 0.330 31.973 31.700 -0.095 0.000 0.855 163 V N 2.169 122.000 119.914 -0.139 0.000 2.599 163 V HA 0.268 4.388 4.120 0.000 0.000 0.300 163 V C 1.827 177.819 176.094 -0.169 0.000 1.034 163 V CA 1.791 63.998 62.300 -0.155 0.000 1.115 163 V CB -0.424 31.319 31.823 -0.133 0.000 0.934 163 V HN 1.072 nan 8.190 nan 0.000 0.485 164 G N 3.686 112.389 108.800 -0.162 0.000 2.241 164 G HA2 -0.209 3.751 3.960 0.000 0.000 0.244 164 G HA3 -0.209 3.751 3.960 0.000 0.000 0.244 164 G C 0.090 174.917 174.900 -0.122 0.000 0.998 164 G CA 0.182 45.192 45.100 -0.149 0.000 0.621 164 G HN 0.665 nan 8.290 nan 0.000 0.519 165 E N 0.786 120.911 120.200 -0.124 0.000 2.313 165 E HA 0.597 4.947 4.350 0.000 0.000 0.272 165 E C 0.656 177.176 176.600 -0.133 0.000 1.038 165 E CA -0.064 56.270 56.400 -0.111 0.000 0.863 165 E CB 1.198 30.839 29.700 -0.098 0.000 1.060 165 E HN 0.652 nan 8.360 nan 0.000 0.402 166 A N 4.239 126.984 122.820 -0.124 0.000 2.450 166 A HA 0.201 4.521 4.320 0.000 0.000 0.255 166 A C -2.067 175.397 177.584 -0.201 0.000 1.096 166 A CA -1.220 50.722 52.037 -0.158 0.000 0.778 166 A CB -0.183 18.739 19.000 -0.131 0.000 1.031 166 A HN 0.353 nan 8.150 nan 0.000 0.494 167 P HA 0.093 nan 4.420 nan 0.000 0.274 167 P C 0.064 177.233 177.300 -0.218 0.000 1.291 167 P CA 0.396 63.300 63.100 -0.325 0.000 0.815 167 P CB 1.183 32.293 31.700 -0.983 0.000 0.897 168 S N 3.668 119.228 115.700 -0.233 0.000 4.286 168 S HA 0.185 4.655 4.470 0.000 0.000 0.205 168 S C 1.095 175.360 174.600 -0.559 0.000 1.133 168 S CA -0.171 57.662 58.200 -0.611 0.000 1.710 168 S CB -0.615 62.273 63.200 -0.520 0.000 1.150 168 S HN 0.401 nan 8.310 nan 0.000 0.773 169 Y N 2.502 122.736 120.300 -0.111 0.000 4.746 169 Y HA -0.313 4.237 4.550 0.000 0.000 0.240 169 Y C 1.549 177.424 175.900 -0.041 0.000 0.965 169 Y CA 1.243 59.302 58.100 -0.068 0.000 2.063 169 Y CB -1.398 37.009 38.460 -0.088 0.000 1.491 169 Y HN 0.802 nan 8.280 nan 0.000 0.521 170 N N -1.232 117.511 118.700 0.071 0.000 2.113 170 N HA 0.056 4.796 4.740 0.000 0.000 0.223 170 N C -0.486 175.049 175.510 0.041 0.000 1.310 170 N CA 0.345 53.421 53.050 0.043 0.000 0.896 170 N CB 0.224 38.714 38.487 0.005 0.000 1.097 170 N HN 0.047 nan 8.380 nan 0.000 0.507 171 S N 0.853 116.614 115.700 0.103 0.000 2.585 171 S HA 0.339 4.809 4.470 0.000 0.000 0.277 171 S C -0.197 174.443 174.600 0.067 0.000 1.241 171 S CA -0.715 57.566 58.200 0.135 0.000 1.041 171 S CB 2.121 65.552 63.200 0.384 0.000 0.987 171 S HN 0.268 nan 8.310 nan 0.000 0.512 172 R N 1.582 122.048 120.500 -0.057 0.000 2.346 172 R HA 0.335 4.675 4.340 0.000 0.000 0.311 172 R C -0.935 175.315 176.300 -0.083 0.000 0.983 172 R CA -0.578 55.484 56.100 -0.063 0.000 0.880 172 R CB 0.497 30.707 30.300 -0.150 0.000 1.100 172 R HN 0.598 nan 8.270 nan 0.000 0.453 173 F N 3.522 123.406 119.950 -0.110 0.000 2.471 173 F HA 0.083 4.610 4.527 0.000 0.000 0.353 173 F C 0.612 176.325 175.800 -0.146 0.000 1.113 173 F CA 0.445 58.365 58.000 -0.134 0.000 1.262 173 F CB 0.971 39.924 39.000 -0.079 0.000 1.146 173 F HN 0.656 nan 8.300 nan 0.000 0.578 174 E N 2.055 121.533 120.200 -1.203 0.000 2.520 174 E HA 0.162 4.512 4.350 0.000 0.000 0.201 174 E C -0.277 175.798 176.600 -0.875 0.000 0.894 174 E CA 0.356 56.313 56.400 -0.738 0.000 1.161 174 E CB 0.697 30.101 29.700 -0.492 0.000 1.137 174 E HN 0.473 nan 8.360 nan 0.000 0.510 175 S N -0.538 114.364 115.700 -1.330 0.000 2.597 175 S HA 0.321 4.791 4.470 0.000 0.000 0.274 175 S C -1.658 172.700 174.600 -0.403 0.000 1.132 175 S CA -0.605 57.216 58.200 -0.632 0.000 0.835 175 S CB 1.355 64.381 63.200 -0.290 0.000 1.092 175 S HN -0.117 nan 8.310 nan 0.000 0.457 176 V N 2.597 122.515 119.914 0.006 0.000 2.385 176 V HA 0.814 4.934 4.120 0.000 0.000 0.269 176 V C 0.406 176.439 176.094 -0.101 0.000 1.043 176 V CA 0.555 62.890 62.300 0.059 0.000 0.906 176 V CB 0.064 31.954 31.823 0.112 0.000 0.995 176 V HN 1.092 nan 8.190 nan 0.000 0.467 177 A N 5.370 128.114 122.820 -0.126 0.000 2.594 177 A HA 0.620 4.940 4.320 0.000 0.000 0.296 177 A C -0.403 177.118 177.584 -0.105 0.000 1.056 177 A CA -0.724 51.163 52.037 -0.249 0.000 0.693 177 A CB 1.145 19.999 19.000 -0.243 0.000 1.278 177 A HN 0.920 nan 8.150 nan 0.000 0.408 178 W N 1.145 122.445 121.300 -0.000 0.000 3.123 178 W HA 0.540 5.200 4.660 0.000 0.000 0.383 178 W C 0.066 176.607 176.519 0.037 0.000 1.102 178 W CA 0.330 57.684 57.345 0.016 0.000 1.865 178 W CB 0.033 29.502 29.460 0.014 0.000 1.111 178 W HN 0.949 nan 8.180 nan 0.000 0.621 179 S N 0.772 116.501 115.700 0.048 0.000 2.537 179 S HA 0.734 5.204 4.470 0.000 0.000 0.271 179 S C -1.071 173.513 174.600 -0.027 0.000 1.148 179 S CA 0.209 58.477 58.200 0.114 0.000 0.868 179 S CB 1.367 64.687 63.200 0.200 0.000 1.115 179 S HN 0.496 nan 8.310 nan 0.000 0.461 180 A N 1.828 124.670 122.820 0.036 0.000 2.483 180 A HA 0.914 5.235 4.320 0.000 0.000 0.294 180 A C -0.741 176.831 177.584 -0.021 0.000 1.077 180 A CA -0.103 51.931 52.037 -0.004 0.000 0.633 180 A CB 0.622 19.629 19.000 0.012 0.000 1.318 180 A HN 2.098 nan 8.150 nan 0.000 0.455 181 S N -1.141 114.532 115.700 -0.045 0.000 2.656 181 S HA 1.022 5.492 4.470 0.000 0.000 0.273 181 S C -0.576 174.000 174.600 -0.040 0.000 1.168 181 S CA -0.096 58.010 58.200 -0.157 0.000 0.817 181 S CB 1.304 64.418 63.200 -0.145 0.000 1.146 181 S HN 2.655 nan 8.310 nan 0.000 0.475 182 A N -0.274 122.512 122.820 -0.057 0.000 2.605 182 A HA 0.859 5.179 4.320 0.000 0.000 0.294 182 A C -0.657 176.973 177.584 0.077 0.000 1.062 182 A CA -0.360 51.609 52.037 -0.114 0.000 0.682 182 A CB 0.606 19.140 19.000 -0.776 0.000 1.278 182 A HN 2.506 nan 8.150 nan 0.000 0.410 183 c N -0.205 118.547 118.600 0.253 0.000 3.302 183 c HA 0.811 5.381 4.570 0.000 0.000 0.347 183 c C -0.861 173.369 174.090 0.234 0.000 1.218 183 c CA -0.734 55.783 56.329 0.314 0.000 1.234 183 c CB 0.375 43.016 42.510 0.217 0.000 1.551 183 c HN 1.361 nan 8.230 nan 0.000 0.501 184 H N 0.751 119.729 119.070 -0.152 0.000 2.492 184 H HA 0.590 5.146 4.556 0.000 0.000 0.345 184 H C 0.508 175.734 175.328 -0.170 0.000 1.136 184 H CA 0.108 55.882 56.048 -0.456 0.000 1.202 184 H CB 1.567 30.614 29.762 -1.192 0.000 1.524 184 H HN 0.840 nan 8.280 nan 0.000 0.506 185 D N 2.268 122.591 120.400 -0.128 0.000 2.369 185 D HA 0.162 4.802 4.640 0.000 0.000 0.211 185 D C 1.376 177.714 176.300 0.064 0.000 1.077 185 D CA 0.596 54.614 54.000 0.031 0.000 0.842 185 D CB 0.633 41.461 40.800 0.047 0.000 0.947 185 D HN 0.840 nan 8.370 nan 0.000 0.509 186 G N -0.946 107.971 108.800 0.195 0.000 2.380 186 G HA2 -0.254 3.707 3.960 0.000 0.000 0.197 186 G HA3 -0.254 3.707 3.960 0.000 0.000 0.197 186 G C 1.115 175.943 174.900 -0.121 0.000 1.001 186 G CA 0.367 45.476 45.100 0.014 0.000 0.668 186 G HN 0.362 nan 8.290 nan 0.000 0.483 187 T N -0.029 114.460 114.554 -0.108 0.000 3.205 187 T HA 0.533 4.883 4.350 0.000 0.000 0.238 187 T C 0.865 175.393 174.700 -0.287 0.000 0.974 187 T CA 1.443 63.471 62.100 -0.119 0.000 1.246 187 T CB 0.364 69.214 68.868 -0.030 0.000 1.007 187 T HN 0.421 nan 8.240 nan 0.000 0.414 188 S N -0.824 114.420 115.700 -0.761 0.000 2.697 188 S HA 0.564 5.034 4.470 0.000 0.000 0.289 188 S C -1.887 172.014 174.600 -1.165 0.000 1.149 188 S CA -0.962 56.686 58.200 -0.921 0.000 0.850 188 S CB 1.310 63.898 63.200 -1.021 0.000 1.151 188 S HN 0.376 nan 8.310 nan 0.000 0.491 189 W N 1.535 122.513 121.300 -0.536 0.000 2.316 189 W HA 0.598 5.258 4.660 0.000 0.000 0.321 189 W C -0.422 175.985 176.519 -0.187 0.000 1.203 189 W CA -0.285 56.940 57.345 -0.200 0.000 1.214 189 W CB 0.669 30.169 29.460 0.066 0.000 1.169 189 W HN 0.333 nan 8.180 nan 0.000 0.561 190 L N 4.325 125.690 121.223 0.237 0.000 2.305 190 L HA 0.653 4.993 4.340 0.000 0.000 0.284 190 L C -0.066 176.903 176.870 0.165 0.000 1.013 190 L CA -0.325 54.647 54.840 0.220 0.000 0.819 190 L CB 0.744 42.926 42.059 0.205 0.000 1.227 190 L HN 0.410 nan 8.230 nan 0.000 0.417 191 T N 2.774 117.390 114.554 0.104 0.000 2.908 191 T HA 0.804 5.154 4.350 0.000 0.000 0.290 191 T C -0.355 174.337 174.700 -0.013 0.000 1.034 191 T CA -0.578 61.535 62.100 0.022 0.000 1.010 191 T CB 1.480 70.341 68.868 -0.010 0.000 1.068 191 T HN 0.483 nan 8.240 nan 0.000 0.481 192 I N 1.363 121.904 120.570 -0.048 0.000 2.497 192 I HA 0.598 4.768 4.170 0.000 0.000 0.284 192 I C 0.151 176.204 176.117 -0.107 0.000 1.060 192 I CA -0.685 60.568 61.300 -0.079 0.000 1.071 192 I CB 2.037 39.985 38.000 -0.087 0.000 1.216 192 I HN 1.016 nan 8.210 nan 0.000 0.442 193 G N 7.041 115.757 108.800 -0.141 0.000 2.609 193 G HA2 0.768 4.728 3.960 0.000 0.000 0.308 193 G HA3 0.768 4.728 3.960 0.000 0.000 0.308 193 G C -0.980 173.756 174.900 -0.274 0.000 1.369 193 G CA -0.397 44.589 45.100 -0.190 0.000 0.958 193 G HN 0.422 nan 8.290 nan 0.000 0.499 194 I N 1.561 121.881 120.570 -0.416 0.000 2.412 194 I HA 0.591 4.761 4.170 0.000 0.000 0.296 194 I C 0.385 175.878 176.117 -1.039 0.000 0.987 194 I CA -0.370 60.553 61.300 -0.629 0.000 1.180 194 I CB 2.034 39.587 38.000 -0.745 0.000 1.340 194 I HN 0.499 nan 8.210 nan 0.000 0.455 195 S N 3.047 118.267 115.700 -0.801 0.000 2.794 195 S HA 0.958 5.428 4.470 0.000 0.000 0.299 195 S C -0.535 173.980 174.600 -0.142 0.000 1.179 195 S CA 0.134 57.923 58.200 -0.684 0.000 0.838 195 S CB 1.801 64.839 63.200 -0.270 0.000 1.206 195 S HN 1.188 nan 8.310 nan 0.000 0.523 196 G N 1.295 110.227 108.800 0.220 0.000 2.541 196 G HA2 0.056 4.016 3.960 0.000 0.000 0.686 196 G HA3 0.056 4.016 3.960 0.000 0.000 0.686 196 G C -3.336 171.772 174.900 0.348 0.000 1.286 196 G CA -0.453 44.774 45.100 0.212 0.000 0.894 196 G HN 0.654 nan 8.290 nan 0.000 0.575 197 P HA 0.286 nan 4.420 nan 0.000 0.272 197 P C -0.034 177.336 177.300 0.117 0.000 1.230 197 P CA -0.040 63.127 63.100 0.110 0.000 0.788 197 P CB 0.778 32.510 31.700 0.053 0.000 0.949 198 D N 0.781 121.186 120.400 0.008 0.000 2.218 198 D HA -0.134 4.506 4.640 0.000 0.000 0.204 198 D C 1.250 177.548 176.300 -0.002 0.000 0.976 198 D CA 1.395 55.380 54.000 -0.025 0.000 0.853 198 D CB -0.612 40.124 40.800 -0.107 0.000 0.939 198 D HN 0.522 nan 8.370 nan 0.000 0.481 199 N N -0.135 118.564 118.700 -0.003 0.000 2.362 199 N HA 0.116 4.856 4.740 0.000 0.000 0.204 199 N C 0.559 176.071 175.510 0.003 0.000 1.166 199 N CA 0.172 53.216 53.050 -0.011 0.000 0.831 199 N CB 0.392 38.870 38.487 -0.015 0.000 1.008 199 N HN 0.051 nan 8.380 nan 0.000 0.472 200 G N -1.261 107.557 108.800 0.030 0.000 4.529 200 G HA2 0.440 4.400 3.960 0.000 0.000 0.230 200 G HA3 0.440 4.400 3.960 0.000 0.000 0.230 200 G C -0.430 174.503 174.900 0.055 0.000 3.287 200 G CA -0.231 44.887 45.100 0.030 0.000 0.646 200 G HN 0.483 nan 8.290 nan 0.000 0.205 201 A N -0.129 122.750 122.820 0.098 0.000 2.520 201 A HA 0.615 4.935 4.320 0.000 0.000 0.235 201 A C 0.297 177.881 177.584 -0.001 0.000 1.065 201 A CA 0.074 52.179 52.037 0.114 0.000 0.764 201 A CB 1.356 20.509 19.000 0.255 0.000 1.002 201 A HN 1.393 nan 8.150 nan 0.000 0.502 202 V N 2.073 121.952 119.914 -0.059 0.000 2.448 202 V HA 0.629 4.749 4.120 0.000 0.000 0.295 202 V C 0.364 176.374 176.094 -0.139 0.000 1.025 202 V CA -0.026 62.233 62.300 -0.070 0.000 0.859 202 V CB 1.309 33.111 31.823 -0.035 0.000 0.988 202 V HN 1.381 nan 8.190 nan 0.000 0.431 203 A N 6.431 129.173 122.820 -0.130 0.000 2.309 203 A HA 0.692 5.012 4.320 0.000 0.000 0.290 203 A C -0.500 177.008 177.584 -0.126 0.000 1.206 203 A CA -0.321 51.615 52.037 -0.169 0.000 0.850 203 A CB 0.827 19.715 19.000 -0.188 0.000 1.118 203 A HN 0.884 nan 8.150 nan 0.000 0.523 204 V N 4.961 124.801 119.914 -0.123 0.000 2.370 204 V HA 0.260 4.380 4.120 0.000 0.000 0.279 204 V C 0.010 176.061 176.094 -0.072 0.000 1.029 204 V CA -0.264 61.989 62.300 -0.079 0.000 0.870 204 V CB 1.025 32.813 31.823 -0.060 0.000 0.984 204 V HN 0.735 nan 8.190 nan 0.000 0.451 205 L N 5.689 126.881 121.223 -0.052 0.000 2.289 205 L HA 0.587 4.928 4.340 0.000 0.000 0.285 205 L C 0.007 176.884 176.870 0.012 0.000 1.049 205 L CA -0.511 54.311 54.840 -0.031 0.000 0.804 205 L CB 1.227 43.265 42.059 -0.036 0.000 1.195 205 L HN 0.564 nan 8.230 nan 0.000 0.428 206 K N 2.964 123.388 120.400 0.040 0.000 2.316 206 K HA 0.455 4.775 4.320 0.000 0.000 0.251 206 K C -1.580 175.118 176.600 0.163 0.000 0.934 206 K CA -0.710 55.626 56.287 0.081 0.000 0.802 206 K CB 2.737 35.267 32.500 0.051 0.000 1.171 206 K HN 0.359 nan 8.250 nan 0.000 0.426 207 Y N 2.739 123.050 120.300 0.018 0.000 2.326 207 Y HA 0.130 4.680 4.550 0.000 0.000 0.331 207 Y C 0.175 176.099 175.900 0.040 0.000 0.962 207 Y CA -0.430 57.682 58.100 0.020 0.000 1.167 207 Y CB 0.998 39.453 38.460 -0.008 0.000 1.148 207 Y HN 0.765 nan 8.280 nan 0.000 0.463 208 N N 4.207 122.783 118.700 -0.206 0.000 2.740 208 N HA -0.215 4.525 4.740 0.000 0.000 0.248 208 N C 0.700 176.216 175.510 0.010 0.000 1.062 208 N CA 1.699 54.679 53.050 -0.116 0.000 0.704 208 N CB -1.081 37.309 38.487 -0.162 0.000 0.968 208 N HN 1.383 nan 8.380 nan 0.000 0.547 209 G N -0.673 108.152 108.800 0.042 0.000 2.225 209 G HA2 -0.303 3.657 3.960 0.000 0.000 0.254 209 G HA3 -0.303 3.657 3.960 0.000 0.000 0.254 209 G C 0.269 175.210 174.900 0.067 0.000 0.988 209 G CA 0.531 45.665 45.100 0.058 0.000 0.625 209 G HN 1.017 nan 8.290 nan 0.000 0.527 210 I N -0.392 120.221 120.570 0.072 0.000 2.404 210 I HA 0.705 4.875 4.170 0.000 0.000 0.293 210 I C 0.543 176.707 176.117 0.078 0.000 0.992 210 I CA -1.589 59.755 61.300 0.072 0.000 1.149 210 I CB 1.188 39.229 38.000 0.068 0.000 1.315 210 I HN 0.040 nan 8.210 nan 0.000 0.446 211 I N 6.226 126.830 120.570 0.058 0.000 2.828 211 I HA -0.064 4.107 4.170 0.000 0.000 0.292 211 I C 1.225 177.367 176.117 0.042 0.000 1.206 211 I CA 0.634 61.960 61.300 0.044 0.000 1.420 211 I CB 0.785 38.802 38.000 0.028 0.000 1.368 211 I HN 0.858 nan 8.210 nan 0.000 0.556 212 T N -0.237 114.339 114.554 0.037 0.000 2.959 212 T HA 0.237 4.587 4.350 0.000 0.000 0.254 212 T C 0.137 174.832 174.700 -0.009 0.000 1.003 212 T CA -0.261 61.849 62.100 0.018 0.000 0.950 212 T CB 0.541 69.420 68.868 0.019 0.000 1.090 212 T HN 0.567 nan 8.240 nan 0.000 0.503 213 D N -0.564 119.830 120.400 -0.011 0.000 2.694 213 D HA 0.465 5.105 4.640 0.000 0.000 0.260 213 D C -1.756 174.529 176.300 -0.025 0.000 1.250 213 D CA -0.140 53.848 54.000 -0.020 0.000 0.763 213 D CB 2.180 42.962 40.800 -0.030 0.000 1.311 213 D HN -0.051 nan 8.370 nan 0.000 0.420 214 T N 1.271 115.811 114.554 -0.022 0.000 2.921 214 T HA 0.627 4.977 4.350 0.000 0.000 0.297 214 T C -0.665 174.024 174.700 -0.018 0.000 1.013 214 T CA -0.378 61.706 62.100 -0.027 0.000 0.990 214 T CB 0.650 69.509 68.868 -0.014 0.000 1.023 214 T HN 0.199 nan 8.240 nan 0.000 0.447 215 I N 3.589 124.136 120.570 -0.039 0.000 2.389 215 I HA 0.445 4.615 4.170 0.000 0.000 0.288 215 I C 0.041 176.182 176.117 0.040 0.000 0.999 215 I CA -0.885 60.415 61.300 0.001 0.000 1.129 215 I CB 1.846 39.789 38.000 -0.095 0.000 1.288 215 I HN 0.285 nan 8.210 nan 0.000 0.444 216 K N 3.264 123.725 120.400 0.101 0.000 2.098 216 K HA 0.350 4.670 4.320 0.000 0.000 0.261 216 K C 0.120 176.826 176.600 0.177 0.000 0.987 216 K CA -0.395 55.952 56.287 0.101 0.000 0.916 216 K CB 1.437 33.993 32.500 0.093 0.000 1.039 216 K HN 0.528 nan 8.250 nan 0.000 0.455 217 S N 1.270 117.014 115.700 0.073 0.000 2.558 217 S HA -0.024 4.446 4.470 0.000 0.000 0.288 217 S C 0.080 174.718 174.600 0.064 0.000 1.318 217 S CA -0.042 58.129 58.200 -0.047 0.000 1.056 217 S CB 0.179 63.327 63.200 -0.086 0.000 0.853 217 S HN 0.684 nan 8.310 nan 0.000 0.505 218 W N 4.674 125.991 121.300 0.028 0.000 2.862 218 W HA 0.553 5.213 4.660 0.000 0.000 0.376 218 W C 0.908 177.425 176.519 -0.003 0.000 1.028 218 W CA -0.639 56.714 57.345 0.014 0.000 1.757 218 W CB 0.272 29.742 29.460 0.018 0.000 1.128 218 W HN 0.469 nan 8.180 nan 0.000 0.566 219 R N 0.835 121.123 120.500 -0.354 0.000 2.517 219 R HA 0.067 4.407 4.340 0.000 0.000 0.265 219 R C 0.033 176.238 176.300 -0.158 0.000 0.921 219 R CA 0.163 56.124 56.100 -0.231 0.000 1.054 219 R CB -0.656 29.442 30.300 -0.335 0.000 1.340 219 R HN 0.109 nan 8.270 nan 0.000 0.551 220 N N 2.142 120.749 118.700 -0.156 0.000 2.727 220 N HA -0.206 4.534 4.740 0.000 0.000 0.251 220 N C -0.667 174.786 175.510 -0.096 0.000 1.040 220 N CA 0.821 53.816 53.050 -0.092 0.000 0.712 220 N CB -1.425 37.034 38.487 -0.048 0.000 0.912 220 N HN 0.243 nan 8.380 nan 0.000 0.545 221 N N 0.779 119.399 118.700 -0.132 0.000 2.751 221 N HA 0.248 4.988 4.740 0.000 0.000 0.234 221 N C -0.397 175.055 175.510 -0.097 0.000 1.403 221 N CA -0.402 52.584 53.050 -0.107 0.000 0.747 221 N CB -0.125 38.291 38.487 -0.117 0.000 1.326 221 N HN 0.310 nan 8.380 nan 0.000 0.532 222 I N 0.730 121.273 120.570 -0.046 0.000 7.356 222 I HA -0.326 3.844 4.170 0.000 0.000 0.126 222 I C -0.244 175.913 176.117 0.066 0.000 1.829 222 I CA 0.076 61.388 61.300 0.019 0.000 2.068 222 I CB -0.846 37.128 38.000 -0.044 0.000 3.620 222 I HN 0.343 nan 8.210 nan 0.000 0.179 223 L N 7.082 128.356 121.223 0.084 0.000 2.416 223 L HA 0.516 4.856 4.340 0.000 0.000 0.272 223 L C 0.711 177.661 176.870 0.133 0.000 1.161 223 L CA 0.628 55.447 54.840 -0.034 0.000 0.845 223 L CB 0.494 42.491 42.059 -0.104 0.000 1.119 223 L HN 0.501 nan 8.230 nan 0.000 0.464 224 R N 2.356 122.909 120.500 0.088 0.000 2.764 224 R HA 0.723 5.063 4.340 0.000 0.000 0.270 224 R C -0.911 175.451 176.300 0.104 0.000 1.014 224 R CA -0.797 55.396 56.100 0.156 0.000 0.904 224 R CB 1.391 31.828 30.300 0.228 0.000 1.236 224 R HN 0.600 nan 8.270 nan 0.000 0.466 225 T N -1.349 113.261 114.554 0.094 0.000 2.645 225 T HA 0.150 4.500 4.350 0.000 0.000 0.273 225 T C 0.731 175.482 174.700 0.086 0.000 0.960 225 T CA -0.451 61.693 62.100 0.074 0.000 1.051 225 T CB 1.551 70.422 68.868 0.005 0.000 1.366 225 T HN 0.668 nan 8.240 nan 0.000 0.536 226 Q N 0.202 120.033 119.800 0.053 0.000 2.118 226 Q HA -0.157 4.183 4.340 0.000 0.000 0.211 226 Q C -0.115 175.906 176.000 0.035 0.000 0.998 226 Q CA 1.855 57.681 55.803 0.038 0.000 0.872 226 Q CB -0.120 28.611 28.738 -0.012 0.000 0.925 226 Q HN 0.647 nan 8.270 nan 0.000 0.414 227 E N -0.568 119.612 120.200 -0.035 0.000 2.957 227 E HA -0.140 4.210 4.350 0.000 0.000 0.287 227 E C -0.655 175.784 176.600 -0.269 0.000 0.976 227 E CA 1.189 57.610 56.400 0.035 0.000 0.907 227 E CB -2.069 27.826 29.700 0.325 0.000 1.456 227 E HN 0.488 nan 8.360 nan 0.000 0.421 228 S N -1.919 113.292 115.700 -0.814 0.000 2.615 228 S HA 0.371 4.841 4.470 0.000 0.000 0.268 228 S C -0.445 173.642 174.600 -0.854 0.000 1.146 228 S CA -0.605 56.919 58.200 -1.126 0.000 0.818 228 S CB 2.055 65.316 63.200 0.100 0.000 1.111 228 S HN 0.174 nan 8.310 nan 0.000 0.465 229 E N 0.434 120.468 120.200 -0.277 0.000 2.708 229 E HA 0.090 4.440 4.350 0.000 0.000 0.260 229 E C 0.376 177.039 176.600 0.105 0.000 0.937 229 E CA 0.113 56.586 56.400 0.123 0.000 0.953 229 E CB -0.136 29.806 29.700 0.404 0.000 0.915 229 E HN 0.730 nan 8.360 nan 0.000 0.487 230 c N 2.650 121.323 118.600 0.121 0.000 2.411 230 c HA 0.853 5.423 4.570 0.000 0.000 0.358 230 c C 0.389 174.616 174.090 0.229 0.000 1.349 230 c CA -0.625 55.803 56.329 0.165 0.000 2.326 230 c CB 0.283 42.882 42.510 0.149 0.000 2.166 230 c HN 0.770 nan 8.230 nan 0.000 0.609 231 A N -0.461 122.519 122.820 0.268 0.000 2.303 231 A HA 0.677 4.997 4.320 0.000 0.000 0.320 231 A C -0.534 177.263 177.584 0.353 0.000 1.192 231 A CA -0.275 51.929 52.037 0.279 0.000 0.821 231 A CB 0.184 19.312 19.000 0.214 0.000 1.188 231 A HN 1.023 nan 8.150 nan 0.000 0.492 232 c N 1.469 120.235 118.600 0.277 0.000 2.435 232 c HA 0.845 5.415 4.570 0.000 0.000 0.333 232 c C -0.128 174.111 174.090 0.249 0.000 1.202 232 c CA -0.464 56.028 56.329 0.272 0.000 1.830 232 c CB 0.971 43.584 42.510 0.171 0.000 2.326 232 c HN 0.675 nan 8.230 nan 0.000 0.507 233 V N 2.872 122.958 119.914 0.287 0.000 2.817 233 V HA 0.449 4.569 4.120 0.000 0.000 0.303 233 V C 0.020 176.219 176.094 0.175 0.000 1.151 233 V CA -0.459 61.962 62.300 0.202 0.000 0.929 233 V CB 1.761 33.689 31.823 0.175 0.000 1.030 233 V HN 0.942 nan 8.190 nan 0.000 0.427 234 N N 3.027 121.791 118.700 0.106 0.000 2.725 234 N HA -0.196 4.544 4.740 0.000 0.000 0.249 234 N C 0.982 176.533 175.510 0.067 0.000 1.103 234 N CA 2.053 55.151 53.050 0.080 0.000 0.707 234 N CB -0.987 37.552 38.487 0.087 0.000 1.043 234 N HN 2.130 nan 8.380 nan 0.000 0.553 235 G N -2.749 106.088 108.800 0.062 0.000 2.136 235 G HA2 -0.225 3.735 3.960 0.000 0.000 0.242 235 G HA3 -0.225 3.735 3.960 0.000 0.000 0.242 235 G C -0.141 174.759 174.900 -0.000 0.000 0.989 235 G CA 0.516 45.633 45.100 0.028 0.000 0.682 235 G HN 0.800 nan 8.290 nan 0.000 0.522 236 S N -1.015 114.702 115.700 0.027 0.000 2.538 236 S HA 0.705 5.175 4.470 0.000 0.000 0.288 236 S C 0.002 174.523 174.600 -0.131 0.000 1.108 236 S CA -0.311 57.824 58.200 -0.108 0.000 0.971 236 S CB 2.275 65.411 63.200 -0.106 0.000 1.041 236 S HN 0.608 nan 8.310 nan 0.000 0.483 237 c N 2.475 120.897 118.600 -0.296 0.000 2.470 237 c HA 0.846 5.416 4.570 0.000 0.000 0.341 237 c C -0.877 172.971 174.090 -0.404 0.000 1.190 237 c CA -0.744 55.502 56.329 -0.137 0.000 1.904 237 c CB 0.155 42.673 42.510 0.013 0.000 2.354 237 c HN 0.812 nan 8.230 nan 0.000 0.509 238 F N 0.101 120.151 119.950 0.166 0.000 2.599 238 F HA 0.746 5.273 4.527 0.000 0.000 0.311 238 F C 0.329 176.255 175.800 0.211 0.000 1.076 238 F CA -0.446 57.685 58.000 0.218 0.000 0.937 238 F CB 2.003 41.246 39.000 0.405 0.000 1.282 238 F HN 0.555 nan 8.300 nan 0.000 0.460 239 T N 0.668 115.441 114.554 0.364 0.000 2.769 239 T HA 0.737 5.087 4.350 0.000 0.000 0.306 239 T C -2.135 172.727 174.700 0.271 0.000 1.400 239 T CA -0.511 61.748 62.100 0.264 0.000 1.007 239 T CB 1.546 70.493 68.868 0.133 0.000 1.392 239 T HN 0.391 nan 8.240 nan 0.000 0.500 240 V N 3.570 123.615 119.914 0.218 0.000 2.588 240 V HA 0.665 4.785 4.120 0.000 0.000 0.304 240 V C -0.340 175.894 176.094 0.233 0.000 1.042 240 V CA -0.721 61.705 62.300 0.211 0.000 0.877 240 V CB 1.690 33.587 31.823 0.124 0.000 0.996 240 V HN 0.833 nan 8.190 nan 0.000 0.425 241 M N 2.615 122.433 119.600 0.363 0.000 2.591 241 M HA 0.643 5.123 4.480 0.000 0.000 0.306 241 M C -0.687 175.883 176.300 0.449 0.000 1.190 241 M CA -0.438 55.074 55.300 0.353 0.000 0.889 241 M CB 2.706 35.522 32.600 0.359 0.000 1.728 241 M HN 0.558 nan 8.290 nan 0.000 0.458 242 T N 0.333 115.057 114.554 0.284 0.000 2.893 242 T HA 0.532 4.882 4.350 0.000 0.000 0.291 242 T C -1.538 173.108 174.700 -0.090 0.000 1.028 242 T CA -0.572 61.665 62.100 0.229 0.000 0.995 242 T CB 1.995 71.003 68.868 0.234 0.000 1.051 242 T HN 0.560 nan 8.240 nan 0.000 0.470 243 D N 0.045 120.278 120.400 -0.278 0.000 2.990 243 D HA 0.641 5.281 4.640 0.000 0.000 0.227 243 D C -0.038 176.053 176.300 -0.349 0.000 1.249 243 D CA 0.451 54.121 54.000 -0.549 0.000 0.891 243 D CB 1.815 41.742 40.800 -1.456 0.000 1.647 243 D HN 0.973 nan 8.370 nan 0.000 0.530 244 G N 2.661 111.317 108.800 -0.240 0.000 2.331 244 G HA2 0.037 3.997 3.960 0.000 0.000 0.402 244 G HA3 0.037 3.997 3.960 0.000 0.000 0.402 244 G C -2.922 171.923 174.900 -0.092 0.000 1.275 244 G CA -0.846 44.151 45.100 -0.170 0.000 1.003 244 G HN 0.404 nan 8.290 nan 0.000 0.500 245 P HA 0.224 nan 4.420 nan 0.000 0.269 245 P C 0.845 178.195 177.300 0.083 0.000 1.215 245 P CA 0.691 63.759 63.100 -0.053 0.000 0.780 245 P CB 1.147 32.765 31.700 -0.136 0.000 0.898 246 S N -0.325 115.425 115.700 0.083 0.000 2.556 246 S HA 0.063 4.533 4.470 0.000 0.000 0.216 246 S C 0.905 175.497 174.600 -0.014 0.000 0.970 246 S CA -0.192 58.126 58.200 0.198 0.000 0.912 246 S CB -0.422 62.873 63.200 0.159 0.000 0.790 246 S HN 0.308 nan 8.310 nan 0.000 0.504 247 N N 2.327 120.945 118.700 -0.138 0.000 2.223 247 N HA 0.328 5.068 4.740 0.000 0.000 0.258 247 N C 1.243 176.195 175.510 -0.930 0.000 1.251 247 N CA 0.402 53.272 53.050 -0.300 0.000 0.894 247 N CB -1.268 37.097 38.487 -0.203 0.000 1.204 247 N HN 0.359 nan 8.380 nan 0.000 0.398 248 G N 0.809 108.923 108.800 -1.144 0.000 2.492 248 G HA2 -0.141 3.819 3.960 0.000 0.000 0.353 248 G HA3 -0.141 3.819 3.960 0.000 0.000 0.353 248 G C 0.180 174.038 174.900 -1.736 0.000 1.297 248 G CA -0.036 43.831 45.100 -2.055 0.000 1.192 248 G HN 0.272 nan 8.290 nan 0.000 0.677 249 Q N -0.798 118.108 119.800 -1.490 0.000 2.342 249 Q HA 0.322 4.662 4.340 0.000 0.000 0.330 249 Q C 0.493 176.361 176.000 -0.220 0.000 1.117 249 Q CA 0.991 56.505 55.803 -0.482 0.000 1.010 249 Q CB 0.757 29.411 28.738 -0.140 0.000 1.204 249 Q HN 0.756 nan 8.270 nan 0.000 0.400 250 A N 1.794 124.580 122.820 -0.057 0.000 2.504 250 A HA 0.661 4.981 4.320 0.000 0.000 0.285 250 A C -1.001 176.133 177.584 -0.749 0.000 1.261 250 A CA -0.333 51.551 52.037 -0.255 0.000 0.741 250 A CB 1.835 20.803 19.000 -0.054 0.000 1.327 250 A HN 0.559 nan 8.150 nan 0.000 0.441 251 S N -0.755 114.542 115.700 -0.671 0.000 2.454 251 S HA 0.737 5.207 4.470 0.000 0.000 0.306 251 S C -1.650 172.674 174.600 -0.461 0.000 1.100 251 S CA -0.338 57.542 58.200 -0.534 0.000 1.087 251 S CB 0.224 63.491 63.200 0.112 0.000 1.019 251 S HN 0.466 nan 8.310 nan 0.000 0.480 252 Y N 2.694 123.130 120.300 0.228 0.000 2.376 252 Y HA 0.612 5.162 4.550 0.000 0.000 0.340 252 Y C 0.286 176.186 175.900 -0.002 0.000 0.965 252 Y CA -1.012 57.174 58.100 0.144 0.000 1.078 252 Y CB 1.610 40.076 38.460 0.010 0.000 1.193 252 Y HN 0.422 nan 8.280 nan 0.000 0.452 253 K N 3.376 123.862 120.400 0.143 0.000 2.426 253 K HA 0.650 4.970 4.320 0.000 0.000 0.251 253 K C -1.415 175.055 176.600 -0.216 0.000 0.941 253 K CA -0.806 55.339 56.287 -0.237 0.000 0.808 253 K CB 2.808 34.942 32.500 -0.610 0.000 1.265 253 K HN 0.599 nan 8.250 nan 0.000 0.432 254 I N 2.780 123.057 120.570 -0.489 0.000 2.378 254 I HA 0.342 4.512 4.170 0.000 0.000 0.291 254 I C -0.933 174.887 176.117 -0.495 0.000 0.992 254 I CA -0.697 60.352 61.300 -0.418 0.000 1.154 254 I CB 0.715 38.277 38.000 -0.730 0.000 1.315 254 I HN 0.331 nan 8.210 nan 0.000 0.448 255 F N 5.226 125.081 119.950 -0.159 0.000 2.450 255 F HA 0.506 5.033 4.527 0.000 0.000 0.332 255 F C 0.240 175.970 175.800 -0.118 0.000 1.093 255 F CA -0.784 57.140 58.000 -0.126 0.000 1.003 255 F CB 1.419 40.365 39.000 -0.090 0.000 1.151 255 F HN 0.258 nan 8.300 nan 0.000 0.474 256 K N 5.358 125.742 120.400 -0.026 0.000 2.413 256 K HA 0.611 4.931 4.320 0.000 0.000 0.257 256 K C -1.218 175.250 176.600 -0.220 0.000 0.946 256 K CA -0.640 55.471 56.287 -0.293 0.000 0.823 256 K CB 0.985 33.340 32.500 -0.241 0.000 1.109 256 K HN 0.777 nan 8.250 nan 0.000 0.427 257 M N 1.577 121.003 119.600 -0.290 0.000 2.619 257 M HA 0.522 5.002 4.480 0.000 0.000 0.297 257 M C -1.318 174.842 176.300 -0.233 0.000 1.229 257 M CA -0.793 54.390 55.300 -0.195 0.000 0.860 257 M CB 2.046 34.572 32.600 -0.123 0.000 1.741 257 M HN 0.430 nan 8.290 nan 0.000 0.462 258 E N 0.953 121.028 120.200 -0.209 0.000 2.241 258 E HA 0.385 4.735 4.350 0.000 0.000 0.263 258 E C -1.215 175.176 176.600 -0.348 0.000 0.882 258 E CA -0.674 55.587 56.400 -0.232 0.000 0.769 258 E CB 1.893 31.489 29.700 -0.172 0.000 1.185 258 E HN 0.712 nan 8.360 nan 0.000 0.415 259 K N 1.557 121.595 120.400 -0.604 0.000 3.117 259 K HA -0.256 4.064 4.320 0.000 0.000 0.269 259 K C 0.543 176.609 176.600 -0.891 0.000 1.098 259 K CA 0.580 56.103 56.287 -1.273 0.000 0.785 259 K CB -1.453 30.612 32.500 -0.725 0.000 1.242 259 K HN 1.103 nan 8.250 nan 0.000 0.491 260 G N 0.317 108.822 108.800 -0.492 0.000 2.148 260 G HA2 -0.360 3.600 3.960 0.000 0.000 0.254 260 G HA3 -0.360 3.600 3.960 0.000 0.000 0.254 260 G C -0.132 174.698 174.900 -0.116 0.000 0.981 260 G CA 0.867 45.877 45.100 -0.150 0.000 0.670 260 G HN 0.390 nan 8.290 nan 0.000 0.528 261 K N 0.355 120.665 120.400 -0.150 0.000 2.345 261 K HA 0.611 4.931 4.320 0.000 0.000 0.255 261 K C 0.363 176.915 176.600 -0.080 0.000 0.934 261 K CA -0.847 55.381 56.287 -0.097 0.000 0.801 261 K CB 1.867 34.307 32.500 -0.100 0.000 1.137 261 K HN 0.021 nan 8.250 nan 0.000 0.424 262 V N 5.258 125.151 119.914 -0.035 0.000 2.529 262 V HA -0.029 4.091 4.120 0.000 0.000 0.292 262 V C 1.134 177.208 176.094 -0.034 0.000 1.028 262 V CA 0.129 62.428 62.300 -0.000 0.000 1.074 262 V CB 0.859 32.734 31.823 0.087 0.000 0.958 262 V HN 0.754 nan 8.190 nan 0.000 0.481 263 V N 1.686 121.564 119.914 -0.061 0.000 3.635 263 V HA 0.468 4.588 4.120 0.000 0.000 0.266 263 V C 0.404 176.460 176.094 -0.064 0.000 1.316 263 V CA 0.365 62.626 62.300 -0.065 0.000 1.060 263 V CB -0.172 31.605 31.823 -0.078 0.000 0.820 263 V HN 0.772 nan 8.190 nan 0.000 0.447 264 K N 0.722 121.076 120.400 -0.077 0.000 2.572 264 K HA 0.594 4.914 4.320 0.000 0.000 0.263 264 K C -1.217 175.277 176.600 -0.177 0.000 0.932 264 K CA 0.351 56.575 56.287 -0.104 0.000 0.838 264 K CB 2.285 34.741 32.500 -0.074 0.000 1.366 264 K HN 0.445 nan 8.250 nan 0.000 0.425 265 S N 1.165 116.698 115.700 -0.278 0.000 2.564 265 S HA 0.783 5.253 4.470 0.000 0.000 0.274 265 S C -1.465 172.858 174.600 -0.461 0.000 1.124 265 S CA -0.625 57.246 58.200 -0.549 0.000 0.869 265 S CB 2.026 64.760 63.200 -0.777 0.000 1.105 265 S HN 0.255 nan 8.310 nan 0.000 0.472 266 V N 1.769 121.369 119.914 -0.523 0.000 2.760 266 V HA 0.529 4.649 4.120 0.000 0.000 0.309 266 V C -0.544 175.290 176.094 -0.434 0.000 1.077 266 V CA -0.687 61.396 62.300 -0.363 0.000 0.910 266 V CB 1.822 33.522 31.823 -0.205 0.000 1.008 266 V HN 1.041 nan 8.190 nan 0.000 0.424 267 E N 3.757 123.755 120.200 -0.336 0.000 2.227 267 E HA 0.505 4.855 4.350 0.000 0.000 0.282 267 E C -0.997 175.465 176.600 -0.231 0.000 1.015 267 E CA -0.564 55.650 56.400 -0.311 0.000 0.823 267 E CB 1.061 30.602 29.700 -0.265 0.000 1.081 267 E HN 0.582 nan 8.360 nan 0.000 0.396 268 L N 3.765 124.823 121.223 -0.274 0.000 2.367 268 L HA 0.126 4.466 4.340 0.000 0.000 0.275 268 L C 0.291 177.142 176.870 -0.033 0.000 1.129 268 L CA -0.284 54.344 54.840 -0.353 0.000 0.839 268 L CB 0.505 42.288 42.059 -0.460 0.000 1.133 268 L HN 0.608 nan 8.230 nan 0.000 0.453 269 D N 3.487 123.945 120.400 0.097 0.000 2.483 269 D HA 0.331 4.971 4.640 0.000 0.000 0.220 269 D C -0.075 176.313 176.300 0.146 0.000 1.173 269 D CA -0.045 54.038 54.000 0.138 0.000 0.964 269 D CB 0.755 41.648 40.800 0.154 0.000 1.046 269 D HN 0.546 nan 8.370 nan 0.000 0.517 270 A N 4.827 127.768 122.820 0.203 0.000 3.253 270 A HA 0.351 4.671 4.320 0.000 0.000 0.290 270 A C -2.480 175.387 177.584 0.471 0.000 0.950 270 A CA -1.069 51.106 52.037 0.229 0.000 0.986 270 A CB 0.355 19.474 19.000 0.198 0.000 1.104 270 A HN 0.348 nan 8.150 nan 0.000 0.481 271 P HA 0.039 nan 4.420 nan 0.000 0.265 271 P C 0.295 177.893 177.300 0.497 0.000 1.193 271 P CA 0.767 64.105 63.100 0.396 0.000 0.765 271 P CB 0.848 32.705 31.700 0.262 0.000 0.823 272 N N 0.206 119.222 118.700 0.527 0.000 2.980 272 N HA -0.200 4.540 4.740 0.000 0.000 0.219 272 N C -0.982 174.763 175.510 0.392 0.000 0.883 272 N CA 1.205 54.495 53.050 0.401 0.000 1.018 272 N CB -1.952 36.607 38.487 0.120 0.000 1.041 272 N HN 0.389 nan 8.380 nan 0.000 0.592 273 Y N 0.475 121.051 120.300 0.460 0.000 2.403 273 Y HA 0.564 5.114 4.550 0.000 0.000 0.323 273 Y C 0.745 176.879 175.900 0.390 0.000 1.226 273 Y CA -0.105 58.202 58.100 0.346 0.000 1.235 273 Y CB 1.153 39.713 38.460 0.166 0.000 1.248 273 Y HN 0.084 nan 8.280 nan 0.000 0.489 274 H N 2.194 121.300 119.070 0.060 0.000 3.018 274 H HA 0.272 4.828 4.556 0.000 0.000 0.334 274 H C -1.978 173.094 175.328 -0.428 0.000 0.983 274 H CA -0.632 55.416 56.048 -0.000 0.000 1.363 274 H CB 0.787 30.746 29.762 0.328 0.000 1.668 274 H HN 0.697 nan 8.280 nan 0.000 0.513 275 Y N 2.875 122.735 120.300 -0.733 0.000 2.352 275 Y HA 0.372 4.922 4.550 0.000 0.000 0.339 275 Y C 0.133 175.901 175.900 -0.219 0.000 0.992 275 Y CA -0.389 57.455 58.100 -0.427 0.000 1.100 275 Y CB 1.828 39.979 38.460 -0.515 0.000 1.192 275 Y HN 0.536 nan 8.280 nan 0.000 0.458 276 E N 1.483 121.732 120.200 0.082 0.000 2.372 276 E HA 0.212 4.562 4.350 0.000 0.000 0.279 276 E C -1.193 175.466 176.600 0.098 0.000 0.946 276 E CA -0.957 55.507 56.400 0.107 0.000 0.769 276 E CB 1.852 31.631 29.700 0.132 0.000 1.230 276 E HN 0.682 nan 8.360 nan 0.000 0.442 277 E N -0.000 120.264 120.200 0.107 0.000 2.228 277 E HA -0.240 4.110 4.350 0.000 0.000 0.213 277 E C -0.742 175.910 176.600 0.086 0.000 1.282 277 E CA 0.101 56.552 56.400 0.086 0.000 0.707 277 E CB -1.838 27.872 29.700 0.017 0.000 1.150 277 E HN 0.340 nan 8.360 nan 0.000 0.362 278 c N 1.292 119.962 118.600 0.116 0.000 2.642 278 c HA 0.113 4.683 4.570 0.000 0.000 0.420 278 c C 1.266 175.438 174.090 0.137 0.000 1.349 278 c CA -0.049 56.362 56.329 0.137 0.000 1.821 278 c CB 0.302 42.904 42.510 0.153 0.000 2.637 278 c HN 0.393 nan 8.230 nan 0.000 0.605 279 S N 2.491 118.283 115.700 0.153 0.000 2.434 279 S HA 0.356 4.826 4.470 0.000 0.000 0.318 279 S C -0.165 174.552 174.600 0.196 0.000 1.062 279 S CA -0.451 57.858 58.200 0.182 0.000 1.116 279 S CB 0.111 63.425 63.200 0.189 0.000 0.977 279 S HN 0.844 nan 8.310 nan 0.000 0.480 280 c N 3.542 122.258 118.600 0.194 0.000 2.399 280 c HA 0.878 5.448 4.570 0.000 0.000 0.348 280 c C -0.452 173.786 174.090 0.248 0.000 1.183 280 c CA -1.018 55.392 56.329 0.135 0.000 2.023 280 c CB -0.140 42.443 42.510 0.122 0.000 2.361 280 c HN 0.910 nan 8.230 nan 0.000 0.521 281 Y N -0.273 120.095 120.300 0.114 0.000 2.552 281 Y HA 0.713 5.263 4.550 0.000 0.000 0.337 281 Y C -3.215 172.712 175.900 0.046 0.000 1.094 281 Y CA -2.622 55.565 58.100 0.145 0.000 1.028 281 Y CB 0.808 39.430 38.460 0.269 0.000 1.321 281 Y HN 0.450 nan 8.280 nan 0.000 0.456 282 P HA 0.265 nan 4.420 nan 0.000 0.282 282 P C -1.265 176.138 177.300 0.171 0.000 1.249 282 P CA -0.258 62.893 63.100 0.084 0.000 0.806 282 P CB 1.637 33.393 31.700 0.093 0.000 0.984 283 N N 1.466 120.184 118.700 0.029 0.000 2.519 283 N HA 0.340 5.080 4.740 0.000 0.000 0.291 283 N C -0.565 174.920 175.510 -0.041 0.000 1.107 283 N CA -0.093 52.976 53.050 0.031 0.000 0.904 283 N CB 1.103 39.625 38.487 0.057 0.000 1.500 283 N HN 0.523 nan 8.380 nan 0.000 0.510 284 A N 2.365 125.168 122.820 -0.028 0.000 2.687 284 A HA -0.009 4.312 4.320 0.000 0.000 0.299 284 A C 1.383 178.941 177.584 -0.044 0.000 1.497 284 A CA 2.010 54.026 52.037 -0.035 0.000 0.751 284 A CB -2.071 16.903 19.000 -0.043 0.000 1.048 284 A HN 1.968 nan 8.150 nan 0.000 0.464 285 G N -2.010 106.768 108.800 -0.038 0.000 2.184 285 G HA2 -0.228 3.732 3.960 0.000 0.000 0.264 285 G HA3 -0.228 3.732 3.960 0.000 0.000 0.264 285 G C -0.129 174.706 174.900 -0.108 0.000 0.975 285 G CA 1.129 46.203 45.100 -0.044 0.000 0.642 285 G HN 1.465 nan 8.290 nan 0.000 0.536 286 E N -1.075 119.026 120.200 -0.165 0.000 2.410 286 E HA 0.721 5.071 4.350 0.000 0.000 0.269 286 E C -1.054 175.295 176.600 -0.418 0.000 0.937 286 E CA -1.159 55.068 56.400 -0.288 0.000 0.793 286 E CB 1.760 31.323 29.700 -0.227 0.000 1.314 286 E HN 0.092 nan 8.360 nan 0.000 0.447 287 I N 0.671 120.808 120.570 -0.721 0.000 2.493 287 I HA 0.289 4.459 4.170 0.000 0.000 0.298 287 I C -0.305 175.312 176.117 -0.833 0.000 0.998 287 I CA -0.186 60.623 61.300 -0.819 0.000 1.137 287 I CB 2.108 39.443 38.000 -1.108 0.000 1.310 287 I HN 0.328 nan 8.210 nan 0.000 0.445 288 T N 4.136 118.235 114.554 -0.758 0.000 2.841 288 T HA 0.515 4.865 4.350 0.000 0.000 0.285 288 T C -1.074 173.337 174.700 -0.481 0.000 0.991 288 T CA -0.376 61.361 62.100 -0.604 0.000 0.966 288 T CB 0.884 69.289 68.868 -0.772 0.000 0.962 288 T HN 0.526 nan 8.240 nan 0.000 0.438 289 c N 2.917 121.474 118.600 -0.071 0.000 2.455 289 c HA 0.791 5.361 4.570 0.000 0.000 0.320 289 c C -0.021 174.218 174.090 0.248 0.000 1.226 289 c CA -0.803 55.573 56.329 0.077 0.000 1.569 289 c CB 1.074 43.673 42.510 0.148 0.000 2.200 289 c HN 0.688 nan 8.230 nan 0.000 0.491 290 V N 2.505 122.556 119.914 0.228 0.000 2.409 290 V HA 0.534 4.654 4.120 0.000 0.000 0.291 290 V C 0.113 176.304 176.094 0.162 0.000 1.020 290 V CA -0.115 62.327 62.300 0.235 0.000 0.848 290 V CB 1.025 32.968 31.823 0.201 0.000 0.990 290 V HN 1.166 nan 8.190 nan 0.000 0.430 291 c N 3.610 122.292 118.600 0.138 0.000 3.018 291 c HA 0.745 5.315 4.570 0.000 0.000 0.393 291 c C 0.181 174.270 174.090 -0.001 0.000 2.195 291 c CA -1.051 55.335 56.329 0.095 0.000 1.696 291 c CB 1.496 44.124 42.510 0.196 0.000 2.455 291 c HN 0.900 nan 8.230 nan 0.000 0.478 292 R N 1.141 121.641 120.500 0.001 0.000 2.437 292 R HA 0.417 4.757 4.340 0.000 0.000 0.310 292 R C -1.636 174.689 176.300 0.042 0.000 0.955 292 R CA -0.014 56.076 56.100 -0.017 0.000 0.851 292 R CB 0.859 31.141 30.300 -0.031 0.000 1.161 292 R HN 0.832 nan 8.270 nan 0.000 0.446 293 D N 3.319 123.748 120.400 0.048 0.000 2.443 293 D HA 0.064 4.704 4.640 0.000 0.000 0.221 293 D C -0.216 176.181 176.300 0.161 0.000 1.097 293 D CA -0.270 53.840 54.000 0.185 0.000 0.865 293 D CB 1.191 42.087 40.800 0.160 0.000 1.034 293 D HN 0.655 nan 8.370 nan 0.000 0.511 294 N N 3.188 122.024 118.700 0.228 0.000 2.412 294 N HA 0.003 4.743 4.740 0.000 0.000 0.184 294 N C 0.867 176.368 175.510 -0.014 0.000 1.101 294 N CA 0.119 53.218 53.050 0.081 0.000 0.881 294 N CB 0.110 38.702 38.487 0.174 0.000 0.969 294 N HN 0.503 nan 8.380 nan 0.000 0.459 295 W N 0.948 121.943 121.300 -0.509 0.000 2.619 295 W HA 0.089 4.749 4.660 0.000 0.000 0.309 295 W C 0.258 176.665 176.519 -0.187 0.000 1.126 295 W CA 1.717 58.732 57.345 -0.550 0.000 1.472 295 W CB -0.645 28.239 29.460 -0.960 0.000 1.164 295 W HN 0.308 nan 8.180 nan 0.000 0.503 296 H N -1.478 117.415 119.070 -0.294 0.000 3.064 296 H HA 0.544 5.100 4.556 0.000 0.000 0.232 296 H C -0.333 174.789 175.328 -0.344 0.000 1.308 296 H CA -0.930 54.863 56.048 -0.426 0.000 1.010 296 H CB -0.436 28.815 29.762 -0.852 0.000 2.408 296 H HN 0.079 nan 8.280 nan 0.000 0.599 297 G N -0.606 108.178 108.800 -0.026 0.000 2.617 297 G HA2 0.430 4.390 3.960 0.000 0.000 0.306 297 G HA3 0.430 4.390 3.960 0.000 0.000 0.306 297 G C -0.028 174.832 174.900 -0.066 0.000 1.360 297 G CA -0.583 44.457 45.100 -0.099 0.000 0.983 297 G HN 0.140 nan 8.290 nan 0.000 0.496 298 S N 0.547 116.152 115.700 -0.157 0.000 2.478 298 S HA 0.020 4.490 4.470 0.000 0.000 0.222 298 S C 1.215 175.803 174.600 -0.021 0.000 1.008 298 S CA -0.008 58.093 58.200 -0.166 0.000 0.928 298 S CB -0.105 62.831 63.200 -0.440 0.000 0.781 298 S HN 0.816 nan 8.310 nan 0.000 0.518 299 N N 1.801 120.537 118.700 0.059 0.000 2.476 299 N HA 0.204 4.944 4.740 0.000 0.000 0.275 299 N C -0.627 174.942 175.510 0.097 0.000 1.190 299 N CA -0.434 52.710 53.050 0.157 0.000 0.977 299 N CB 0.567 39.187 38.487 0.221 0.000 1.200 299 N HN 0.047 nan 8.380 nan 0.000 0.515 300 R N 0.146 120.652 120.500 0.010 0.000 2.349 300 R HA 0.413 4.754 4.340 0.000 0.000 0.299 300 R C -2.077 174.061 176.300 -0.269 0.000 1.027 300 R CA -1.493 54.548 56.100 -0.097 0.000 0.958 300 R CB 1.229 31.486 30.300 -0.071 0.000 1.047 300 R HN 0.547 nan 8.270 nan 0.000 0.468 301 P HA 0.197 nan 4.420 nan 0.000 0.278 301 P C -0.827 176.326 177.300 -0.244 0.000 1.258 301 P CA -0.304 62.146 63.100 -1.083 0.000 0.811 301 P CB 0.910 31.658 31.700 -1.588 0.000 1.063 302 W N -0.442 120.817 121.300 -0.068 0.000 3.047 302 W HA 0.651 5.311 4.660 0.000 0.000 0.341 302 W C -2.343 174.363 176.519 0.311 0.000 1.225 302 W CA -1.193 56.269 57.345 0.194 0.000 1.150 302 W CB 0.763 30.310 29.460 0.144 0.000 1.470 302 W HN 0.001 nan 8.180 nan 0.000 0.578 303 V N 1.964 122.233 119.914 0.591 0.000 2.808 303 V HA 0.528 4.648 4.120 0.000 0.000 0.308 303 V C -0.290 176.083 176.094 0.465 0.000 1.099 303 V CA -0.742 61.788 62.300 0.383 0.000 0.920 303 V CB 1.632 33.464 31.823 0.016 0.000 1.014 303 V HN 0.670 nan 8.190 nan 0.000 0.425 304 S N 3.225 119.212 115.700 0.479 0.000 2.570 304 S HA 0.989 5.459 4.470 0.000 0.000 0.286 304 S C -1.026 173.693 174.600 0.199 0.000 1.099 304 S CA -0.727 57.546 58.200 0.121 0.000 0.913 304 S CB 2.275 65.530 63.200 0.093 0.000 1.085 304 S HN 1.079 nan 8.310 nan 0.000 0.480 305 F N -0.771 119.186 119.950 0.011 0.000 2.654 305 F HA 0.699 5.226 4.527 0.000 0.000 0.308 305 F C -0.619 175.117 175.800 -0.106 0.000 1.108 305 F CA -1.150 56.851 58.000 0.003 0.000 0.957 305 F CB 0.538 39.559 39.000 0.035 0.000 1.309 305 F HN 0.626 nan 8.300 nan 0.000 0.446 309 N N 0.817 119.625 118.700 0.180 0.000 2.238 309 N HA 0.139 4.879 4.740 0.000 0.000 0.222 309 N C -0.209 175.375 175.510 0.125 0.000 1.133 309 N CA 0.228 53.360 53.050 0.136 0.000 0.854 309 N CB 1.000 39.533 38.487 0.076 0.000 1.041 309 N HN 0.052 nan 8.380 nan 0.000 0.510 310 L N 0.442 121.775 121.223 0.183 0.000 4.232 310 L HA -0.238 4.102 4.340 0.000 0.000 0.415 310 L C -0.184 176.788 176.870 0.171 0.000 1.168 310 L CA 0.816 55.722 54.840 0.110 0.000 0.966 310 L CB -2.301 39.748 42.059 -0.017 0.000 2.052 310 L HN 0.254 nan 8.230 nan 0.000 0.887 311 E N -0.141 120.150 120.200 0.151 0.000 2.289 311 E HA 0.496 4.846 4.350 0.000 0.000 0.278 311 E C -0.142 176.547 176.600 0.148 0.000 1.032 311 E CA -0.225 56.212 56.400 0.061 0.000 0.854 311 E CB 0.766 30.474 29.700 0.014 0.000 1.046 311 E HN 0.371 nan 8.360 nan 0.000 0.409 312 Y N -0.257 120.087 120.300 0.073 0.000 2.669 312 Y HA 0.571 5.121 4.550 0.000 0.000 0.335 312 Y C -0.861 175.096 175.900 0.095 0.000 1.116 312 Y CA -1.218 56.955 58.100 0.122 0.000 1.081 312 Y CB 1.355 39.878 38.460 0.104 0.000 1.297 312 Y HN 0.310 nan 8.280 nan 0.000 0.484 313 Q N 1.493 121.535 119.800 0.403 0.000 2.416 313 Q HA 0.757 5.097 4.340 0.000 0.000 0.281 313 Q C -1.342 174.797 176.000 0.231 0.000 1.067 313 Q CA -1.037 54.944 55.803 0.296 0.000 0.809 313 Q CB 3.603 32.575 28.738 0.389 0.000 1.418 313 Q HN 0.816 nan 8.270 nan 0.000 0.411 314 I N -2.863 117.621 120.570 -0.143 0.000 3.191 314 I HA 1.008 5.178 4.170 0.000 0.000 0.313 314 I C -0.199 175.272 176.117 -1.076 0.000 1.193 314 I CA -0.930 59.980 61.300 -0.649 0.000 0.968 314 I CB 2.467 40.175 38.000 -0.487 0.000 1.262 314 I HN 0.719 nan 8.210 nan 0.000 0.456 315 G N 0.737 108.758 108.800 -1.300 0.000 2.323 315 G HA2 0.436 4.396 3.960 0.000 0.000 0.291 315 G HA3 0.436 4.396 3.960 0.000 0.000 0.291 315 G C -2.580 171.924 174.900 -0.660 0.000 1.278 315 G CA -0.648 44.061 45.100 -0.652 0.000 0.860 315 G HN 0.603 nan 8.290 nan 0.000 0.504 316 Y N -0.405 119.738 120.300 -0.262 0.000 2.499 316 Y HA 0.607 5.157 4.550 0.000 0.000 0.347 316 Y C 0.895 176.796 175.900 0.002 0.000 0.987 316 Y CA -0.858 57.163 58.100 -0.133 0.000 1.044 316 Y CB 1.891 40.225 38.460 -0.211 0.000 1.245 316 Y HN 0.467 nan 8.280 nan 0.000 0.461 317 I N 2.983 123.559 120.570 0.009 0.000 2.664 317 I HA -0.140 4.030 4.170 0.000 0.000 0.284 317 I C 0.388 176.459 176.117 -0.078 0.000 1.154 317 I CA 0.313 61.474 61.300 -0.231 0.000 1.402 317 I CB 0.212 38.074 38.000 -0.231 0.000 1.395 317 I HN 0.783 nan 8.210 nan 0.000 0.545 318 c N 3.403 121.944 118.600 -0.097 0.000 2.522 318 c HA -0.009 4.561 4.570 0.000 0.000 0.271 318 c C 1.696 175.741 174.090 -0.076 0.000 1.425 318 c CA -0.213 56.092 56.329 -0.041 0.000 1.751 318 c CB -1.390 41.110 42.510 -0.016 0.000 1.775 318 c HN 0.850 nan 8.230 nan 0.000 0.557 319 S N 1.191 116.818 115.700 -0.121 0.000 2.560 319 S HA 0.351 4.821 4.470 0.000 0.000 0.284 319 S C 1.366 175.760 174.600 -0.342 0.000 1.327 319 S CA 0.374 58.460 58.200 -0.190 0.000 1.055 319 S CB 0.799 63.881 63.200 -0.198 0.000 0.868 319 S HN 0.584 nan 8.310 nan 0.000 0.506 320 G N 2.702 111.248 108.800 -0.423 0.000 2.848 320 G HA2 0.089 4.049 3.960 0.000 0.000 0.208 320 G HA3 0.089 4.049 3.960 0.000 0.000 0.208 320 G C 0.171 174.427 174.900 -1.073 0.000 1.152 320 G CA -0.013 44.609 45.100 -0.796 0.000 0.789 320 G HN 0.635 nan 8.290 nan 0.000 0.531 321 V N 2.545 122.071 119.914 -0.646 0.000 2.222 321 V HA 0.261 4.381 4.120 0.000 0.000 0.253 321 V C -0.171 175.663 176.094 -0.434 0.000 1.210 321 V CA -0.972 61.028 62.300 -0.500 0.000 1.079 321 V CB -1.014 30.573 31.823 -0.393 0.000 1.265 321 V HN 0.215 nan 8.190 nan 0.000 0.494 322 F N 1.912 121.787 119.950 -0.124 0.000 2.608 322 F HA 0.216 4.743 4.527 0.000 0.000 0.380 322 F C 1.643 177.356 175.800 -0.146 0.000 1.083 322 F CA 0.487 58.416 58.000 -0.117 0.000 1.266 322 F CB 0.622 39.567 39.000 -0.093 0.000 1.076 322 F HN 0.453 nan 8.300 nan 0.000 0.574 323 G N 1.358 110.172 108.800 0.023 0.000 2.887 323 G HA2 -0.054 3.906 3.960 0.000 0.000 0.211 323 G HA3 -0.054 3.906 3.960 0.000 0.000 0.211 323 G C 0.146 174.999 174.900 -0.078 0.000 1.152 323 G CA -0.036 45.008 45.100 -0.092 0.000 0.769 323 G HN 0.527 nan 8.290 nan 0.000 0.541 324 D N 0.119 120.506 120.400 -0.022 0.000 2.451 324 D HA 0.281 4.921 4.640 0.000 0.000 0.259 324 D C -0.502 175.785 176.300 -0.021 0.000 1.201 324 D CA -0.503 53.475 54.000 -0.037 0.000 1.028 324 D CB 0.773 41.554 40.800 -0.033 0.000 1.095 324 D HN 0.040 nan 8.370 nan 0.000 0.539 325 N N 0.372 119.058 118.700 -0.023 0.000 2.493 325 N HA 0.210 4.950 4.740 0.000 0.000 0.279 325 N C -2.992 172.527 175.510 0.016 0.000 1.082 325 N CA -1.197 51.863 53.050 0.017 0.000 0.963 325 N CB 2.378 40.895 38.487 0.049 0.000 1.627 325 N HN 0.099 nan 8.380 nan 0.000 0.499 326 P HA 0.191 nan 4.420 nan 0.000 0.274 326 P C -0.720 176.594 177.300 0.022 0.000 1.264 326 P CA 0.188 63.342 63.100 0.089 0.000 0.795 326 P CB 0.879 32.656 31.700 0.128 0.000 1.064 327 R N -3.174 117.326 120.500 -0.000 0.000 2.774 327 R HA 0.535 4.875 4.340 0.000 0.000 0.279 327 R C -3.198 173.065 176.300 -0.062 0.000 1.022 327 R CA -1.688 54.375 56.100 -0.062 0.000 0.855 327 R CB 0.318 30.620 30.300 0.003 0.000 1.279 327 R HN 0.169 nan 8.270 nan 0.000 0.485 328 P HA 0.221 nan 4.420 nan 0.000 0.284 328 P C -0.952 176.402 177.300 0.090 0.000 1.287 328 P CA -0.675 62.388 63.100 -0.062 0.000 0.824 328 P CB 0.593 32.194 31.700 -0.164 0.000 1.180 329 N N 0.476 119.232 118.700 0.092 0.000 2.441 329 N HA 0.007 4.747 4.740 0.000 0.000 0.251 329 N C -0.164 175.485 175.510 0.231 0.000 1.242 329 N CA 0.412 53.535 53.050 0.122 0.000 0.898 329 N CB -0.364 38.164 38.487 0.070 0.000 1.100 329 N HN 0.326 nan 8.380 nan 0.000 0.443 330 D N 0.796 121.279 120.400 0.139 0.000 2.383 330 D HA 0.108 4.748 4.640 0.000 0.000 0.275 330 D C 0.997 177.299 176.300 0.003 0.000 1.344 330 D CA 0.347 54.344 54.000 -0.005 0.000 0.984 330 D CB 0.134 40.872 40.800 -0.104 0.000 1.104 330 D HN 0.584 nan 8.370 nan 0.000 0.524 331 G N 1.351 110.208 108.800 0.095 0.000 2.851 331 G HA2 0.217 4.177 3.960 0.000 0.000 0.208 331 G HA3 0.217 4.177 3.960 0.000 0.000 0.208 331 G C -0.273 174.629 174.900 0.003 0.000 1.894 331 G CA -0.168 44.980 45.100 0.081 0.000 0.732 331 G HN 0.339 nan 8.290 nan 0.000 0.802 332 T N 0.711 115.328 114.554 0.106 0.000 2.809 332 T HA 0.610 4.960 4.350 0.000 0.000 0.284 332 T C 0.435 175.225 174.700 0.150 0.000 0.992 332 T CA 0.050 62.176 62.100 0.043 0.000 0.957 332 T CB 1.282 70.168 68.868 0.030 0.000 0.942 332 T HN 0.587 nan 8.240 nan 0.000 0.439 340 P HA -0.074 nan 4.420 nan 0.000 0.258 340 P C 0.293 177.175 177.300 -0.695 0.000 1.128 340 P CA 0.304 62.670 63.100 -1.223 0.000 0.760 340 P CB 0.413 31.326 31.700 -1.312 0.000 0.715 341 V N 4.115 123.753 119.914 -0.459 0.000 2.408 341 V HA 0.036 4.156 4.120 0.000 0.000 0.267 341 V C 1.892 177.745 176.094 -0.403 0.000 1.047 341 V CA 0.812 62.879 62.300 -0.388 0.000 0.937 341 V CB 0.697 32.271 31.823 -0.415 0.000 0.999 341 V HN 0.701 nan 8.190 nan 0.000 0.472 342 S N 2.392 117.866 115.700 -0.376 0.000 2.503 342 S HA -0.020 4.450 4.470 0.000 0.000 0.217 342 S C 1.116 175.571 174.600 -0.242 0.000 0.999 342 S CA 0.275 58.284 58.200 -0.319 0.000 0.914 342 S CB -0.092 62.922 63.200 -0.309 0.000 0.782 342 S HN 0.836 nan 8.310 nan 0.000 0.520 343 S N 2.895 118.440 115.700 -0.259 0.000 2.560 343 S HA 0.263 4.733 4.470 0.000 0.000 0.323 343 S C 0.478 174.944 174.600 -0.224 0.000 1.191 343 S CA 0.001 58.070 58.200 -0.217 0.000 1.231 343 S CB -0.543 62.529 63.200 -0.214 0.000 1.224 343 S HN 0.569 nan 8.310 nan 0.000 0.545 344 N N 1.881 120.494 118.700 -0.145 0.000 2.997 344 N HA -0.130 4.610 4.740 0.000 0.000 0.214 344 N C 0.221 175.687 175.510 -0.072 0.000 0.904 344 N CA 1.363 54.355 53.050 -0.096 0.000 1.021 344 N CB -1.467 36.958 38.487 -0.104 0.000 1.040 344 N HN 0.919 nan 8.380 nan 0.000 0.573 345 G N -0.264 108.473 108.800 -0.105 0.000 4.829 345 G HA2 0.667 4.627 3.960 0.000 0.000 0.320 345 G HA3 0.667 4.627 3.960 0.000 0.000 0.320 345 G C 0.231 175.123 174.900 -0.013 0.000 1.445 345 G CA 0.303 45.364 45.100 -0.066 0.000 1.151 345 G HN 0.557 nan 8.290 nan 0.000 0.572 346 A N 0.688 123.535 122.820 0.046 0.000 2.965 346 A HA 0.681 5.001 4.320 0.000 0.000 0.304 346 A C -0.424 177.278 177.584 0.197 0.000 1.214 346 A CA -0.543 51.549 52.037 0.092 0.000 0.977 346 A CB 0.026 19.071 19.000 0.075 0.000 1.127 346 A HN 0.639 nan 8.150 nan 0.000 0.572 347 Y N -1.270 119.046 120.300 0.026 0.000 2.660 347 Y HA 0.584 5.134 4.550 0.000 0.000 0.244 347 Y C 0.259 176.192 175.900 0.056 0.000 1.945 347 Y CA -0.133 57.994 58.100 0.044 0.000 1.013 347 Y CB 0.228 38.713 38.460 0.042 0.000 3.225 347 Y HN 0.950 nan 8.280 nan 0.000 0.316 348 G N 0.320 108.648 108.800 -0.788 0.000 2.362 348 G HA2 0.468 4.429 3.960 0.000 0.000 0.288 348 G HA3 0.468 4.429 3.960 0.000 0.000 0.288 348 G C -2.386 172.215 174.900 -0.498 0.000 1.305 348 G CA -0.079 44.752 45.100 -0.448 0.000 0.910 348 G HN 1.288 nan 8.290 nan 0.000 0.518 349 V N 0.000 119.763 119.914 -0.251 0.000 2.924 349 V HA 0.664 4.784 4.120 0.000 0.000 0.300 349 V C -0.141 175.785 176.094 -0.280 0.000 1.227 349 V CA -0.552 61.629 62.300 -0.200 0.000 0.954 349 V CB 1.780 33.587 31.823 -0.026 0.000 1.055 349 V HN 1.139 nan 8.190 nan 0.000 0.429 350 K N 4.089 124.111 120.400 -0.630 0.000 2.451 350 K HA 0.538 4.858 4.320 0.000 0.000 0.280 350 K C 0.042 176.517 176.600 -0.208 0.000 1.020 350 K CA 0.972 56.974 56.287 -0.476 0.000 1.008 350 K CB 0.574 32.647 32.500 -0.713 0.000 0.917 350 K HN 1.020 nan 8.250 nan 0.000 0.478 351 G N 2.807 111.552 108.800 -0.091 0.000 2.827 351 G HA2 0.663 4.623 3.960 0.000 0.000 0.296 351 G HA3 0.663 4.623 3.960 0.000 0.000 0.296 351 G C -1.539 173.381 174.900 0.034 0.000 1.362 351 G CA -0.950 44.134 45.100 -0.027 0.000 0.809 351 G HN 0.640 nan 8.290 nan 0.000 0.522 352 F N -1.872 117.996 119.950 -0.135 0.000 2.692 352 F HA 0.912 5.439 4.527 0.000 0.000 0.320 352 F C -0.464 175.245 175.800 -0.152 0.000 1.123 352 F CA -1.524 56.376 58.000 -0.167 0.000 0.961 352 F CB 1.745 40.572 39.000 -0.289 0.000 1.383 352 F HN 0.559 nan 8.300 nan 0.000 0.483 353 S N -0.006 115.627 115.700 -0.112 0.000 2.552 353 S HA 0.617 5.087 4.470 0.000 0.000 0.272 353 S C -1.903 172.753 174.600 0.092 0.000 1.150 353 S CA -0.682 57.489 58.200 -0.049 0.000 0.849 353 S CB 1.375 64.632 63.200 0.095 0.000 1.113 353 S HN 0.572 nan 8.310 nan 0.000 0.458 354 F N 2.084 122.338 119.950 0.507 0.000 2.449 354 F HA 0.482 5.009 4.527 0.000 0.000 0.342 354 F C 0.323 176.364 175.800 0.402 0.000 1.127 354 F CA -0.681 57.544 58.000 0.375 0.000 0.975 354 F CB 1.424 40.670 39.000 0.409 0.000 1.146 354 F HN 0.319 nan 8.300 nan 0.000 0.444 355 K N 4.214 124.801 120.400 0.313 0.000 2.227 355 K HA 0.363 4.683 4.320 0.000 0.000 0.280 355 K C -1.874 174.675 176.600 -0.086 0.000 1.041 355 K CA -0.373 55.875 56.287 -0.065 0.000 0.905 355 K CB 0.641 32.585 32.500 -0.927 0.000 1.068 355 K HN 0.591 nan 8.250 nan 0.000 0.470 356 Y N 3.231 123.616 120.300 0.141 0.000 2.326 356 Y HA 0.285 4.835 4.550 0.000 0.000 0.331 356 Y C 0.949 176.895 175.900 0.077 0.000 0.962 356 Y CA 0.336 58.523 58.100 0.144 0.000 1.167 356 Y CB 1.829 40.448 38.460 0.265 0.000 1.148 356 Y HN 1.041 nan 8.280 nan 0.000 0.463 357 G N 2.939 111.779 108.800 0.068 0.000 2.622 357 G HA2 -0.409 3.551 3.960 0.000 0.000 0.307 357 G HA3 -0.409 3.551 3.960 0.000 0.000 0.307 357 G C 0.961 175.824 174.900 -0.062 0.000 1.226 357 G CA 0.806 45.917 45.100 0.020 0.000 0.997 357 G HN 0.614 nan 8.290 nan 0.000 0.551 358 N N 2.501 121.208 118.700 0.013 0.000 2.353 358 N HA 0.189 4.929 4.740 0.000 0.000 0.185 358 N C 1.156 176.682 175.510 0.027 0.000 1.098 358 N CA 1.040 54.103 53.050 0.021 0.000 0.872 358 N CB 0.291 38.803 38.487 0.041 0.000 0.970 358 N HN 0.796 nan 8.380 nan 0.000 0.467 359 G N 0.181 108.990 108.800 0.015 0.000 2.522 359 G HA2 0.527 4.487 3.960 0.000 0.000 0.304 359 G HA3 0.527 4.487 3.960 0.000 0.000 0.304 359 G C -0.528 174.366 174.900 -0.010 0.000 1.210 359 G CA -0.250 44.696 45.100 -0.256 0.000 0.960 359 G HN -0.048 nan 8.290 nan 0.000 0.497 360 V N -2.175 117.608 119.914 -0.219 0.000 2.851 360 V HA 0.441 4.561 4.120 0.000 0.000 0.307 360 V C -1.593 174.678 176.094 0.296 0.000 1.129 360 V CA -1.097 61.349 62.300 0.243 0.000 0.932 360 V CB 1.867 33.828 31.823 0.230 0.000 1.024 360 V HN 0.771 nan 8.190 nan 0.000 0.426 361 W N 3.810 125.497 121.300 0.645 0.000 2.311 361 W HA 0.704 5.364 4.660 0.000 0.000 0.317 361 W C -0.115 176.519 176.519 0.190 0.000 1.065 361 W CA -0.255 57.431 57.345 0.568 0.000 1.364 361 W CB 1.238 31.208 29.460 0.850 0.000 1.233 361 W HN 0.436 nan 8.180 nan 0.000 0.409 362 I N 4.217 124.890 120.570 0.172 0.000 2.315 362 I HA 0.380 4.550 4.170 0.000 0.000 0.291 362 I C 0.998 176.881 176.117 -0.391 0.000 1.006 362 I CA -0.476 60.724 61.300 -0.167 0.000 1.265 362 I CB 0.714 38.584 38.000 -0.217 0.000 1.387 362 I HN 0.428 nan 8.210 nan 0.000 0.475 363 G N 6.428 114.726 108.800 -0.838 0.000 2.348 363 G HA2 0.753 4.713 3.960 0.000 0.000 0.312 363 G HA3 0.753 4.713 3.960 0.000 0.000 0.312 363 G C -0.556 173.773 174.900 -0.952 0.000 1.126 363 G CA -0.460 44.003 45.100 -1.062 0.000 0.865 363 G HN 0.817 nan 8.290 nan 0.000 0.474 364 R N -0.443 119.283 120.500 -1.291 0.000 2.764 364 R HA 0.577 4.917 4.340 0.000 0.000 0.276 364 R C -0.455 175.320 176.300 -0.876 0.000 1.021 364 R CA -0.781 54.811 56.100 -0.847 0.000 0.870 364 R CB 0.114 30.130 30.300 -0.473 0.000 1.293 364 R HN 0.593 nan 8.270 nan 0.000 0.469 365 T N -1.195 113.190 114.554 -0.282 0.000 2.849 365 T HA 0.296 4.646 4.350 0.000 0.000 0.284 365 T C 0.699 175.328 174.700 -0.118 0.000 1.004 365 T CA -0.769 61.295 62.100 -0.060 0.000 1.021 365 T CB 1.373 70.292 68.868 0.085 0.000 1.013 365 T HN 0.627 nan 8.240 nan 0.000 0.527 366 K N 0.246 120.620 120.400 -0.043 0.000 2.186 366 K HA 0.095 4.415 4.320 0.000 0.000 0.202 366 K C 1.400 177.985 176.600 -0.025 0.000 1.052 366 K CA 0.284 56.541 56.287 -0.050 0.000 0.965 366 K CB 0.069 32.557 32.500 -0.021 0.000 0.746 366 K HN 0.583 nan 8.250 nan 0.000 0.457 367 S N 0.388 116.090 115.700 0.004 0.000 2.646 367 S HA 0.089 4.559 4.470 0.000 0.000 0.276 367 S C 0.988 175.605 174.600 0.029 0.000 1.222 367 S CA -0.522 57.687 58.200 0.015 0.000 1.014 367 S CB 1.346 64.563 63.200 0.028 0.000 0.991 367 S HN 0.300 nan 8.310 nan 0.000 0.533 368 T N 0.545 115.119 114.554 0.034 0.000 3.069 368 T HA 0.292 4.642 4.350 0.000 0.000 0.252 368 T C 0.741 175.476 174.700 0.057 0.000 1.053 368 T CA -0.145 61.978 62.100 0.040 0.000 0.964 368 T CB -0.177 68.712 68.868 0.034 0.000 1.005 368 T HN 0.532 nan 8.240 nan 0.000 0.532 369 N N 0.699 119.443 118.700 0.073 0.000 2.382 369 N HA 0.240 4.980 4.740 0.000 0.000 0.200 369 N C -0.120 175.476 175.510 0.144 0.000 1.122 369 N CA 0.084 53.192 53.050 0.097 0.000 0.870 369 N CB 1.086 39.620 38.487 0.079 0.000 1.176 369 N HN 0.290 nan 8.380 nan 0.000 0.474 370 S N -0.025 115.770 115.700 0.158 0.000 2.638 370 S HA 0.443 4.913 4.470 0.000 0.000 0.302 370 S C 0.079 174.832 174.600 0.255 0.000 1.096 370 S CA -0.700 57.645 58.200 0.242 0.000 0.953 370 S CB 2.379 65.767 63.200 0.314 0.000 1.107 370 S HN 0.013 nan 8.310 nan 0.000 0.503 371 R N 1.981 122.687 120.500 0.343 0.000 4.164 371 R HA 0.240 4.580 4.340 0.000 0.000 0.195 371 R C -0.390 176.167 176.300 0.428 0.000 1.712 371 R CA -0.141 56.167 56.100 0.346 0.000 1.457 371 R CB -0.421 30.080 30.300 0.334 0.000 1.387 371 R HN 0.611 nan 8.270 nan 0.000 0.785 372 S N -0.569 115.288 115.700 0.263 0.000 2.521 372 S HA 0.780 5.250 4.470 0.000 0.000 0.295 372 S C 0.231 174.880 174.600 0.082 0.000 1.098 372 S CA -0.501 57.759 58.200 0.100 0.000 0.999 372 S CB 2.254 65.338 63.200 -0.195 0.000 1.034 372 S HN 0.589 nan 8.310 nan 0.000 0.483 373 G N 0.899 109.751 108.800 0.087 0.000 2.856 373 G HA2 0.073 4.033 3.960 0.000 0.000 0.674 373 G HA3 0.073 4.033 3.960 0.000 0.000 0.674 373 G C -1.038 174.010 174.900 0.247 0.000 1.519 373 G CA -0.229 44.946 45.100 0.124 0.000 0.940 373 G HN 1.403 nan 8.290 nan 0.000 0.564 374 F N 0.686 120.677 119.950 0.069 0.000 2.668 374 F HA 0.705 5.232 4.527 0.000 0.000 0.309 374 F C -0.408 175.405 175.800 0.022 0.000 1.117 374 F CA -0.029 57.999 58.000 0.047 0.000 0.951 374 F CB 1.948 41.013 39.000 0.107 0.000 1.323 374 F HN 1.060 nan 8.300 nan 0.000 0.451 375 E N 4.200 124.078 120.200 -0.537 0.000 2.390 375 E HA 0.473 4.823 4.350 0.000 0.000 0.280 375 E C -2.016 174.314 176.600 -0.451 0.000 0.992 375 E CA -1.171 55.063 56.400 -0.276 0.000 0.790 375 E CB 2.158 31.742 29.700 -0.192 0.000 1.248 375 E HN 0.383 nan 8.360 nan 0.000 0.447 376 M N 2.388 121.890 119.600 -0.164 0.000 2.336 376 M HA 0.536 5.016 4.480 0.000 0.000 0.342 376 M C -0.720 175.698 176.300 0.196 0.000 1.128 376 M CA -0.765 54.493 55.300 -0.071 0.000 1.016 376 M CB 0.892 33.465 32.600 -0.046 0.000 1.665 376 M HN 0.628 nan 8.290 nan 0.000 0.445 377 I N 2.175 122.860 120.570 0.192 0.000 2.533 377 I HA 0.365 4.535 4.170 0.000 0.000 0.290 377 I C -1.195 174.923 176.117 0.002 0.000 1.056 377 I CA -0.567 60.748 61.300 0.025 0.000 1.057 377 I CB 2.487 40.246 38.000 -0.402 0.000 1.240 377 I HN 0.733 nan 8.210 nan 0.000 0.423 378 W N 7.688 128.756 121.300 -0.387 0.000 2.299 378 W HA 0.349 5.009 4.660 0.000 0.000 0.319 378 W C -1.337 174.997 176.519 -0.308 0.000 1.008 378 W CA -0.471 56.370 57.345 -0.841 0.000 1.384 378 W CB 1.341 29.825 29.460 -1.627 0.000 1.220 378 W HN 0.480 nan 8.180 nan 0.000 0.402 379 D N 9.428 129.365 120.400 -0.773 0.000 2.467 379 D HA 0.294 4.934 4.640 0.000 0.000 0.220 379 D C -2.061 173.573 176.300 -1.109 0.000 1.103 379 D CA -2.238 51.370 54.000 -0.652 0.000 0.886 379 D CB 1.521 42.125 40.800 -0.326 0.000 1.025 379 D HN 0.087 nan 8.370 nan 0.000 0.514 380 P HA 0.043 nan 4.420 nan 0.000 0.274 380 P C -0.261 176.753 177.300 -0.476 0.000 1.260 380 P CA -0.285 62.171 63.100 -1.072 0.000 0.793 380 P CB 0.411 31.844 31.700 -0.445 0.000 1.048 381 N N -0.683 117.868 118.700 -0.247 0.000 2.722 381 N HA -0.192 4.548 4.740 0.000 0.000 0.274 381 N C 0.845 176.283 175.510 -0.120 0.000 0.987 381 N CA 1.268 54.249 53.050 -0.116 0.000 0.817 381 N CB -1.592 36.854 38.487 -0.069 0.000 0.921 381 N HN 0.812 nan 8.380 nan 0.000 0.565 382 G N -1.742 106.991 108.800 -0.112 0.000 3.873 382 G HA2 0.002 3.962 3.960 0.000 0.000 0.232 382 G HA3 0.002 3.962 3.960 0.000 0.000 0.232 382 G C 0.594 175.501 174.900 0.012 0.000 1.097 382 G CA -0.126 44.910 45.100 -0.106 0.000 0.889 382 G HN 0.494 nan 8.290 nan 0.000 0.532 383 W N 2.212 123.449 121.300 -0.106 0.000 2.808 383 W HA 0.093 4.753 4.660 0.000 0.000 0.266 383 W C 1.346 177.868 176.519 0.005 0.000 1.247 383 W CA 1.534 58.842 57.345 -0.061 0.000 1.440 383 W CB 0.318 29.722 29.460 -0.092 0.000 1.040 383 W HN 0.171 nan 8.180 nan 0.000 0.606 384 T N -2.041 112.654 114.554 0.236 0.000 2.985 384 T HA 0.169 4.519 4.350 0.000 0.000 0.254 384 T C 0.195 174.941 174.700 0.078 0.000 1.021 384 T CA 0.147 62.353 62.100 0.176 0.000 0.957 384 T CB 0.452 69.444 68.868 0.206 0.000 1.047 384 T HN -0.249 nan 8.240 nan 0.000 0.511 385 E N 1.741 121.962 120.200 0.035 0.000 2.221 385 E HA 0.511 4.861 4.350 0.000 0.000 0.268 385 E C -0.959 175.620 176.600 -0.034 0.000 0.933 385 E CA -0.517 55.882 56.400 -0.002 0.000 0.809 385 E CB 1.916 31.605 29.700 -0.019 0.000 1.190 385 E HN 0.102 nan 8.360 nan 0.000 0.406 386 T N 2.613 117.144 114.554 -0.039 0.000 2.749 386 T HA 0.473 4.823 4.350 0.000 0.000 0.287 386 T C -0.497 174.157 174.700 -0.076 0.000 0.970 386 T CA -0.530 61.533 62.100 -0.061 0.000 0.980 386 T CB 0.695 69.539 68.868 -0.040 0.000 0.924 386 T HN 0.256 nan 8.240 nan 0.000 0.456 387 D N 1.122 121.455 120.400 -0.112 0.000 3.557 387 D HA 0.398 5.038 4.640 0.000 0.000 0.331 387 D C 0.258 176.479 176.300 -0.133 0.000 1.442 387 D CA -0.520 53.420 54.000 -0.099 0.000 0.971 387 D CB 1.241 41.990 40.800 -0.086 0.000 1.423 387 D HN 0.359 nan 8.370 nan 0.000 0.604 388 S N -0.738 114.908 115.700 -0.090 0.000 2.661 388 S HA 0.089 4.559 4.470 0.000 0.000 0.275 388 S C 0.222 174.849 174.600 0.045 0.000 1.075 388 S CA -0.258 57.897 58.200 -0.075 0.000 1.251 388 S CB 0.754 63.922 63.200 -0.054 0.000 1.167 388 S HN 0.455 nan 8.310 nan 0.000 0.648 389 S N 2.365 118.061 115.700 -0.007 0.000 2.562 389 S HA 0.807 5.277 4.470 0.000 0.000 0.275 389 S C -0.419 174.187 174.600 0.011 0.000 1.281 389 S CA -0.657 57.511 58.200 -0.052 0.000 1.045 389 S CB 0.491 63.614 63.200 -0.128 0.000 0.962 389 S HN 0.391 nan 8.310 nan 0.000 0.503 390 F N -0.955 118.900 119.950 -0.158 0.000 2.715 390 F HA 0.730 5.257 4.527 0.000 0.000 0.318 390 F C 0.641 176.360 175.800 -0.136 0.000 1.141 390 F CA -0.958 56.916 58.000 -0.209 0.000 0.950 390 F CB 0.930 39.801 39.000 -0.214 0.000 1.374 390 F HN 0.462 nan 8.300 nan 0.000 0.477 391 S N -0.770 114.905 115.700 -0.042 0.000 2.497 391 S HA 0.431 4.901 4.470 0.000 0.000 0.221 391 S C 0.170 174.852 174.600 0.137 0.000 1.037 391 S CA 0.192 58.381 58.200 -0.018 0.000 0.920 391 S CB 0.358 63.612 63.200 0.090 0.000 0.800 391 S HN 0.439 nan 8.310 nan 0.000 0.505 395 Q N 3.958 123.942 119.800 0.307 0.000 2.333 395 Q HA 0.243 4.583 4.340 0.000 0.000 0.268 395 Q C -1.104 175.035 176.000 0.232 0.000 1.007 395 Q CA -0.738 55.249 55.803 0.306 0.000 0.810 395 Q CB 1.309 30.288 28.738 0.402 0.000 1.264 395 Q HN 0.510 nan 8.270 nan 0.000 0.452 396 D N 4.341 124.884 120.400 0.238 0.000 2.382 396 D HA 0.135 4.775 4.640 0.000 0.000 0.245 396 D C 0.655 177.154 176.300 0.332 0.000 1.120 396 D CA 0.346 54.482 54.000 0.226 0.000 0.890 396 D CB 1.285 42.205 40.800 0.199 0.000 1.201 396 D HN 0.620 nan 8.370 nan 0.000 0.433 397 I N 0.274 121.038 120.570 0.322 0.000 4.033 397 I HA 0.016 4.186 4.170 0.000 0.000 0.296 397 I C -0.063 176.358 176.117 0.506 0.000 1.210 397 I CA 0.307 61.886 61.300 0.465 0.000 1.341 397 I CB 0.857 39.065 38.000 0.347 0.000 1.369 397 I HN 0.061 nan 8.210 nan 0.000 0.453 398 V N 1.538 121.663 119.914 0.351 0.000 2.668 398 V HA 0.560 4.680 4.120 0.000 0.000 0.304 398 V C -0.164 176.008 176.094 0.131 0.000 1.071 398 V CA -1.068 61.382 62.300 0.249 0.000 0.894 398 V CB 1.623 33.624 31.823 0.297 0.000 1.008 398 V HN 0.197 nan 8.190 nan 0.000 0.425 399 A N 4.129 126.968 122.820 0.033 0.000 2.462 399 A HA 0.504 4.824 4.320 0.000 0.000 0.243 399 A C 1.240 178.800 177.584 -0.039 0.000 1.076 399 A CA -0.150 51.877 52.037 -0.016 0.000 0.773 399 A CB -0.042 18.915 19.000 -0.072 0.000 1.010 399 A HN 0.890 nan 8.150 nan 0.000 0.493 400 I N 1.569 122.113 120.570 -0.043 0.000 2.381 400 I HA -0.294 3.876 4.170 0.000 0.000 0.255 400 I C 2.337 178.359 176.117 -0.159 0.000 1.140 400 I CA 1.963 63.217 61.300 -0.077 0.000 1.404 400 I CB -0.833 37.131 38.000 -0.059 0.000 1.075 400 I HN 0.836 nan 8.210 nan 0.000 0.433 401 T N -3.117 111.344 114.554 -0.155 0.000 3.118 401 T HA 0.054 4.404 4.350 0.000 0.000 0.260 401 T C 0.577 175.082 174.700 -0.325 0.000 1.139 401 T CA 0.248 62.220 62.100 -0.213 0.000 1.085 401 T CB -0.228 68.557 68.868 -0.139 0.000 0.934 401 T HN 0.242 nan 8.240 nan 0.000 0.518 402 D N -0.290 119.938 120.400 -0.288 0.000 2.423 402 D HA 0.327 4.967 4.640 0.000 0.000 0.235 402 D C -1.035 175.093 176.300 -0.286 0.000 1.011 402 D CA -0.714 53.103 54.000 -0.304 0.000 0.963 402 D CB 1.347 42.097 40.800 -0.082 0.000 1.349 402 D HN 0.322 nan 8.370 nan 0.000 0.508 403 W N 1.132 122.483 121.300 0.084 0.000 2.315 403 W HA 0.266 4.926 4.660 0.000 0.000 0.316 403 W C 1.215 177.816 176.519 0.137 0.000 1.211 403 W CA -0.271 57.133 57.345 0.098 0.000 1.201 403 W CB 0.999 30.502 29.460 0.072 0.000 1.184 403 W HN 0.290 nan 8.180 nan 0.000 0.544 404 S N 1.729 117.684 115.700 0.424 0.000 3.362 404 S HA 0.982 5.452 4.470 0.000 0.000 0.235 404 S C 0.238 175.047 174.600 0.348 0.000 1.026 404 S CA -0.108 58.305 58.200 0.354 0.000 1.257 404 S CB 1.308 64.725 63.200 0.362 0.000 1.187 404 S HN 0.961 nan 8.310 nan 0.000 0.660 405 G N -0.746 108.259 108.800 0.342 0.000 2.441 405 G HA2 0.304 4.264 3.960 0.000 0.000 0.222 405 G HA3 0.304 4.264 3.960 0.000 0.000 0.222 405 G C -1.685 173.491 174.900 0.460 0.000 1.254 405 G CA -0.788 44.538 45.100 0.377 0.000 0.959 405 G HN 0.563 nan 8.290 nan 0.000 0.474 406 Y N 1.604 122.063 120.300 0.263 0.000 2.757 406 Y HA 0.425 4.975 4.550 0.000 0.000 0.344 406 Y C 1.362 177.333 175.900 0.118 0.000 1.263 406 Y CA 0.190 58.457 58.100 0.278 0.000 1.493 406 Y CB 0.790 39.534 38.460 0.474 0.000 1.342 406 Y HN 0.844 nan 8.280 nan 0.000 0.627 407 S N 0.400 116.035 115.700 -0.109 0.000 2.588 407 S HA 0.958 5.428 4.470 0.000 0.000 0.275 407 S C -0.478 173.537 174.600 -0.974 0.000 1.130 407 S CA -0.349 57.457 58.200 -0.656 0.000 0.855 407 S CB 2.242 65.309 63.200 -0.221 0.000 1.116 407 S HN 1.022 nan 8.310 nan 0.000 0.472 408 G N 0.422 108.180 108.800 -1.736 0.000 2.692 408 G HA2 0.640 4.600 3.960 0.000 0.000 0.291 408 G HA3 0.640 4.600 3.960 0.000 0.000 0.291 408 G C -0.905 173.611 174.900 -0.640 0.000 1.423 408 G CA -0.437 44.211 45.100 -0.753 0.000 0.843 408 G HN 1.334 nan 8.290 nan 0.000 0.486 409 S N -0.910 114.729 115.700 -0.101 0.000 2.654 409 S HA 0.878 5.348 4.470 0.000 0.000 0.283 409 S C -0.567 174.355 174.600 0.536 0.000 1.180 409 S CA -0.644 57.577 58.200 0.035 0.000 1.021 409 S CB 1.330 64.530 63.200 -0.000 0.000 1.018 409 S HN 1.498 nan 8.310 nan 0.000 0.532 410 F N -1.056 119.121 119.950 0.377 0.000 2.643 410 F HA 0.901 5.428 4.527 0.000 0.000 0.314 410 F C -0.791 175.189 175.800 0.300 0.000 1.096 410 F CA -1.230 57.000 58.000 0.384 0.000 0.953 410 F CB 0.564 39.825 39.000 0.436 0.000 1.345 410 F HN 0.488 nan 8.300 nan 0.000 0.468 411 V N 0.845 120.961 119.914 0.336 0.000 5.502 411 V HA 0.568 4.688 4.120 0.000 0.000 0.283 411 V C 0.347 176.523 176.094 0.136 0.000 1.523 411 V CA 0.144 62.512 62.300 0.113 0.000 0.749 411 V CB 1.348 33.277 31.823 0.177 0.000 1.393 411 V HN 1.268 nan 8.190 nan 0.000 0.425 412 L N -1.120 120.133 121.223 0.049 0.000 2.260 412 L HA -0.207 4.133 4.340 0.000 0.000 0.472 412 L C 1.310 178.194 176.870 0.023 0.000 0.712 412 L CA 2.724 57.585 54.840 0.036 0.000 3.149 412 L CB -1.761 40.321 42.059 0.039 0.000 0.710 412 L HN 0.665 nan 8.230 nan 0.000 0.750 413 T N -0.637 113.926 114.554 0.015 0.000 3.009 413 T HA 0.449 4.799 4.350 0.000 0.000 0.258 413 T C 1.467 176.165 174.700 -0.003 0.000 1.063 413 T CA 1.628 63.728 62.100 0.000 0.000 1.139 413 T CB 0.138 68.996 68.868 -0.018 0.000 0.890 413 T HN 1.354 nan 8.240 nan 0.000 0.471 414 G N 0.672 109.473 108.800 0.001 0.000 2.241 414 G HA2 -0.197 3.763 3.960 0.000 0.000 0.244 414 G HA3 -0.197 3.763 3.960 0.000 0.000 0.244 414 G C 0.081 174.975 174.900 -0.010 0.000 0.998 414 G CA -0.067 45.033 45.100 -0.001 0.000 0.621 414 G HN 0.371 nan 8.290 nan 0.000 0.519 415 L N 2.015 123.227 121.223 -0.018 0.000 2.461 415 L HA 0.364 4.705 4.340 0.000 0.000 0.259 415 L C 1.398 178.255 176.870 -0.022 0.000 1.248 415 L CA 0.962 55.785 54.840 -0.028 0.000 0.823 415 L CB 0.432 42.465 42.059 -0.044 0.000 1.111 415 L HN 0.430 nan 8.230 nan 0.000 0.516 416 D N -1.081 119.303 120.400 -0.026 0.000 2.501 416 D HA 0.158 4.798 4.640 0.000 0.000 0.226 416 D C -0.279 176.007 176.300 -0.023 0.000 1.198 416 D CA -0.164 53.824 54.000 -0.020 0.000 0.830 416 D CB -0.029 40.759 40.800 -0.019 0.000 1.014 416 D HN 0.462 nan 8.370 nan 0.000 0.496 417 c N -1.773 116.808 118.600 -0.031 0.000 3.320 417 c HA 0.684 5.254 4.570 0.000 0.000 0.335 417 c C -0.656 173.406 174.090 -0.048 0.000 1.430 417 c CA -1.244 55.063 56.329 -0.038 0.000 1.271 417 c CB 0.525 43.007 42.510 -0.047 0.000 1.609 417 c HN 0.118 nan 8.230 nan 0.000 0.457 418 I N 1.971 122.507 120.570 -0.056 0.000 2.353 418 I HA 0.389 4.559 4.170 0.000 0.000 0.293 418 I C 0.542 176.581 176.117 -0.129 0.000 0.992 418 I CA -0.218 61.044 61.300 -0.063 0.000 1.268 418 I CB 0.780 38.760 38.000 -0.032 0.000 1.387 418 I HN 0.534 nan 8.210 nan 0.000 0.478 419 R N 7.644 128.056 120.500 -0.145 0.000 2.267 419 R HA 0.299 4.639 4.340 0.000 0.000 0.319 419 R C -2.415 173.694 176.300 -0.318 0.000 1.067 419 R CA -1.452 54.509 56.100 -0.232 0.000 0.936 419 R CB 0.971 31.140 30.300 -0.219 0.000 1.006 419 R HN 0.284 nan 8.270 nan 0.000 0.452 420 P HA 0.232 nan 4.420 nan 0.000 0.292 420 P C -0.643 176.413 177.300 -0.407 0.000 1.287 420 P CA -0.373 62.310 63.100 -0.694 0.000 0.800 420 P CB 1.090 32.035 31.700 -1.257 0.000 0.945 421 c N 3.559 121.956 118.600 -0.339 0.000 3.154 421 c HA 0.851 5.421 4.570 0.000 0.000 0.312 421 c C -0.451 173.537 174.090 -0.169 0.000 1.349 421 c CA -0.386 55.654 56.329 -0.482 0.000 1.518 421 c CB 1.351 42.922 42.510 -1.564 0.000 1.934 421 c HN 0.718 nan 8.230 nan 0.000 0.462 422 F N -0.433 119.418 119.950 -0.165 0.000 2.668 422 F HA 0.870 5.397 4.527 0.000 0.000 0.309 422 F C -1.488 174.431 175.800 0.199 0.000 1.117 422 F CA -1.259 56.592 58.000 -0.248 0.000 0.951 422 F CB 0.868 39.211 39.000 -1.094 0.000 1.323 422 F HN 0.828 nan 8.300 nan 0.000 0.451 423 W N 1.319 122.867 121.300 0.414 0.000 2.882 423 W HA 0.869 5.529 4.660 0.000 0.000 0.345 423 W C -2.247 174.448 176.519 0.294 0.000 1.125 423 W CA -1.638 55.892 57.345 0.309 0.000 1.167 423 W CB 0.982 30.586 29.460 0.241 0.000 1.431 423 W HN 0.546 nan 8.180 nan 0.000 0.543 424 V N 1.281 121.482 119.914 0.479 0.000 2.638 424 V HA 0.211 4.331 4.120 0.000 0.000 0.306 424 V C -0.293 176.064 176.094 0.439 0.000 1.052 424 V CA -0.852 61.584 62.300 0.228 0.000 0.885 424 V CB 1.768 33.533 31.823 -0.096 0.000 0.999 424 V HN 0.630 nan 8.190 nan 0.000 0.424 425 E N 4.629 125.126 120.200 0.494 0.000 2.200 425 E HA 0.454 4.804 4.350 0.000 0.000 0.283 425 E C -1.272 175.505 176.600 0.294 0.000 1.015 425 E CA -0.567 56.085 56.400 0.419 0.000 0.819 425 E CB 1.113 31.112 29.700 0.498 0.000 1.081 425 E HN 0.659 nan 8.360 nan 0.000 0.397 426 L N 7.034 128.403 121.223 0.243 0.000 2.321 426 L HA 0.366 4.706 4.340 0.000 0.000 0.272 426 L C -0.049 176.946 176.870 0.209 0.000 1.050 426 L CA -0.595 54.390 54.840 0.243 0.000 0.893 426 L CB 0.395 42.592 42.059 0.230 0.000 1.272 426 L HN 0.553 nan 8.230 nan 0.000 0.435 427 I N 3.967 124.658 120.570 0.202 0.000 2.517 427 I HA 0.141 4.311 4.170 0.000 0.000 0.285 427 I C 0.272 176.403 176.117 0.022 0.000 1.106 427 I CA -0.033 61.331 61.300 0.105 0.000 1.402 427 I CB 0.208 38.247 38.000 0.065 0.000 1.399 427 I HN 0.486 nan 8.210 nan 0.000 0.535 428 R N 4.509 124.992 120.500 -0.027 0.000 2.778 428 R HA 0.768 5.108 4.340 0.000 0.000 0.277 428 R C 0.348 176.402 176.300 -0.410 0.000 0.977 428 R CA -0.345 55.652 56.100 -0.172 0.000 0.950 428 R CB 1.460 31.761 30.300 0.000 0.000 1.165 428 R HN 0.895 nan 8.270 nan 0.000 0.474 429 G N 1.801 110.203 108.800 -0.664 0.000 2.513 429 G HA2 -0.253 3.707 3.960 0.000 0.000 0.227 429 G HA3 -0.253 3.707 3.960 0.000 0.000 0.227 429 G C -0.646 173.887 174.900 -0.610 0.000 1.176 429 G CA -0.557 44.008 45.100 -0.893 0.000 0.967 429 G HN 0.506 nan 8.290 nan 0.000 0.587 430 R N 1.902 122.100 120.500 -0.504 0.000 2.694 430 R HA 0.356 4.696 4.340 0.000 0.000 0.268 430 R C -1.143 174.991 176.300 -0.275 0.000 1.061 430 R CA -0.539 55.361 56.100 -0.332 0.000 1.133 430 R CB 0.752 30.912 30.300 -0.234 0.000 1.020 430 R HN 0.422 nan 8.270 nan 0.000 0.475 431 P HA 0.022 nan 4.420 nan 0.000 0.251 431 P C 0.037 177.193 177.300 -0.241 0.000 1.223 431 P CA 0.634 63.617 63.100 -0.195 0.000 0.796 431 P CB 0.524 32.151 31.700 -0.121 0.000 1.068 432 K N 0.257 120.427 120.400 -0.384 0.000 2.361 432 K HA 0.145 4.465 4.320 0.000 0.000 0.196 432 K C 0.886 177.264 176.600 -0.370 0.000 1.039 432 K CA 0.539 56.562 56.287 -0.439 0.000 1.001 432 K CB 0.517 32.411 32.500 -1.010 0.000 0.795 432 K HN 0.421 nan 8.250 nan 0.000 0.495 436 T N -0.672 113.698 114.554 -0.306 0.000 2.724 436 T HA 0.773 5.123 4.350 0.000 0.000 0.274 436 T C 0.980 175.508 174.700 -0.288 0.000 0.984 436 T CA -0.474 61.402 62.100 -0.373 0.000 1.024 436 T CB 0.946 69.230 68.868 -0.973 0.000 1.320 436 T HN 1.027 nan 8.240 nan 0.000 0.555 437 I N -2.494 117.965 120.570 -0.186 0.000 4.025 437 I HA 0.490 4.660 4.170 0.000 0.000 0.336 437 I C -0.079 176.073 176.117 0.059 0.000 1.390 437 I CA -0.913 60.375 61.300 -0.020 0.000 1.099 437 I CB 0.142 38.204 38.000 0.104 0.000 1.049 437 I HN 0.632 nan 8.210 nan 0.000 0.394 438 W N 0.490 121.751 121.300 -0.064 0.000 3.055 438 W HA 0.735 5.395 4.660 0.000 0.000 0.340 438 W C -1.445 175.016 176.519 -0.095 0.000 1.180 438 W CA -1.145 56.161 57.345 -0.066 0.000 1.077 438 W CB 0.735 30.158 29.460 -0.062 0.000 1.479 438 W HN -0.304 nan 8.180 nan 0.000 0.593 439 T N 1.623 116.340 114.554 0.271 0.000 3.011 439 T HA 0.427 4.777 4.350 0.000 0.000 0.303 439 T C -1.134 173.727 174.700 0.269 0.000 0.997 439 T CA -0.215 61.957 62.100 0.120 0.000 1.007 439 T CB 1.858 70.722 68.868 -0.007 0.000 1.017 439 T HN 0.551 nan 8.240 nan 0.000 0.443 440 S N 1.476 117.363 115.700 0.311 0.000 2.671 440 S HA 0.933 5.403 4.470 0.000 0.000 0.277 440 S C -0.835 173.851 174.600 0.143 0.000 1.165 440 S CA -0.442 57.876 58.200 0.195 0.000 0.822 440 S CB 1.780 65.074 63.200 0.157 0.000 1.150 440 S HN 1.038 nan 8.310 nan 0.000 0.479 441 G N 0.684 109.538 108.800 0.089 0.000 2.660 441 G HA2 0.621 4.581 3.960 0.000 0.000 0.294 441 G HA3 0.621 4.581 3.960 0.000 0.000 0.294 441 G C -1.091 173.850 174.900 0.067 0.000 1.369 441 G CA -0.389 44.769 45.100 0.096 0.000 0.912 441 G HN 0.685 nan 8.290 nan 0.000 0.479 442 S N -0.944 114.814 115.700 0.098 0.000 2.745 442 S HA 0.871 5.341 4.470 0.000 0.000 0.292 442 S C 0.160 174.823 174.600 0.105 0.000 1.127 442 S CA -0.357 57.886 58.200 0.072 0.000 1.007 442 S CB 1.495 64.755 63.200 0.101 0.000 1.165 442 S HN 1.358 nan 8.310 nan 0.000 0.544 443 S N 0.088 115.839 115.700 0.085 0.000 2.564 443 S HA 0.829 5.299 4.470 0.000 0.000 0.274 443 S C -0.979 173.683 174.600 0.104 0.000 1.124 443 S CA -0.923 57.352 58.200 0.125 0.000 0.869 443 S CB 0.922 64.157 63.200 0.058 0.000 1.105 443 S HN 0.799 nan 8.310 nan 0.000 0.472 444 I N -1.135 119.527 120.570 0.153 0.000 2.913 444 I HA 0.885 5.055 4.170 0.000 0.000 0.302 444 I C -0.858 175.306 176.117 0.078 0.000 1.246 444 I CA -0.895 60.429 61.300 0.040 0.000 1.010 444 I CB 2.204 40.271 38.000 0.111 0.000 1.259 444 I HN 0.890 nan 8.210 nan 0.000 0.434 445 S N 2.278 117.873 115.700 -0.174 0.000 2.618 445 S HA 0.864 5.334 4.470 0.000 0.000 0.277 445 S C -1.294 172.981 174.600 -0.543 0.000 1.138 445 S CA -0.643 57.529 58.200 -0.046 0.000 0.844 445 S CB 1.957 65.345 63.200 0.312 0.000 1.127 445 S HN 0.586 nan 8.310 nan 0.000 0.474 446 F N -0.722 118.967 119.950 -0.434 0.000 2.626 446 F HA 0.743 5.270 4.527 0.000 0.000 0.311 446 F C -0.159 175.454 175.800 -0.310 0.000 1.088 446 F CA -0.862 56.896 58.000 -0.404 0.000 0.949 446 F CB 1.786 40.415 39.000 -0.618 0.000 1.322 446 F HN 0.824 nan 8.300 nan 0.000 0.461 447 c N 0.638 119.244 118.600 0.011 0.000 2.779 447 c HA 0.665 5.235 4.570 0.000 0.000 0.314 447 c C 1.535 175.551 174.090 -0.125 0.000 1.231 447 c CA -0.188 56.056 56.329 -0.142 0.000 1.652 447 c CB 1.333 43.614 42.510 -0.383 0.000 2.198 447 c HN 1.070 nan 8.230 nan 0.000 0.483 448 G N 0.888 109.465 108.800 -0.372 0.000 2.996 448 G HA2 0.125 4.085 3.960 0.000 0.000 0.201 448 G HA3 0.125 4.085 3.960 0.000 0.000 0.201 448 G C 0.261 174.786 174.900 -0.625 0.000 1.415 448 G CA 1.762 46.396 45.100 -0.778 0.000 0.789 448 G HN 1.402 nan 8.290 nan 0.000 0.722 449 V N -0.656 119.001 119.914 -0.429 0.000 3.288 449 V HA -0.171 3.949 4.120 0.000 0.000 0.473 449 V C 0.599 176.512 176.094 -0.302 0.000 0.682 449 V CA 0.402 62.514 62.300 -0.313 0.000 2.015 449 V CB -0.926 30.754 31.823 -0.238 0.000 2.472 449 V HN 0.757 nan 8.190 nan 0.000 0.499 450 N N 1.484 120.057 118.700 -0.211 0.000 2.251 450 N HA 0.008 4.748 4.740 0.000 0.000 0.181 450 N C 1.156 176.585 175.510 -0.136 0.000 1.019 450 N CA 1.119 54.063 53.050 -0.177 0.000 0.862 450 N CB -0.110 38.298 38.487 -0.132 0.000 0.992 450 N HN 1.040 nan 8.380 nan 0.000 0.429 451 S N 0.146 115.783 115.700 -0.106 0.000 2.687 451 S HA 0.015 4.485 4.470 0.000 0.000 0.248 451 S C 0.084 174.647 174.600 -0.062 0.000 1.390 451 S CA -0.327 57.833 58.200 -0.068 0.000 0.963 451 S CB 0.202 63.372 63.200 -0.051 0.000 0.957 451 S HN 0.202 nan 8.310 nan 0.000 0.584 452 D N -1.211 119.173 120.400 -0.026 0.000 2.326 452 D HA 0.667 5.308 4.640 0.000 0.000 0.248 452 D C -0.021 176.297 176.300 0.029 0.000 1.001 452 D CA -0.279 53.718 54.000 -0.004 0.000 0.961 452 D CB 1.719 42.528 40.800 0.015 0.000 1.183 452 D HN 0.629 nan 8.370 nan 0.000 0.502 453 T N -0.448 114.145 114.554 0.066 0.000 2.678 453 T HA 0.719 5.069 4.350 0.000 0.000 0.260 453 T C -0.836 173.963 174.700 0.164 0.000 0.932 453 T CA -0.641 61.537 62.100 0.130 0.000 1.043 453 T CB 1.018 69.992 68.868 0.177 0.000 1.413 453 T HN 0.198 nan 8.240 nan 0.000 0.568 454 V N -0.200 119.863 119.914 0.249 0.000 2.932 454 V HA 0.704 4.824 4.120 0.000 0.000 0.307 454 V C 0.264 176.585 176.094 0.378 0.000 1.147 454 V CA -1.207 61.238 62.300 0.241 0.000 0.951 454 V CB 1.763 33.681 31.823 0.159 0.000 1.031 454 V HN 1.108 nan 8.190 nan 0.000 0.426 455 G N 0.671 109.670 108.800 0.331 0.000 2.507 455 G HA2 0.577 4.537 3.960 0.000 0.000 0.271 455 G HA3 0.577 4.537 3.960 0.000 0.000 0.271 455 G C -1.327 173.839 174.900 0.442 0.000 1.189 455 G CA 0.081 45.423 45.100 0.405 0.000 0.859 455 G HN 0.797 nan 8.290 nan 0.000 0.542 456 W N -0.587 120.806 121.300 0.155 0.000 2.751 456 W HA 0.570 5.230 4.660 0.000 0.000 0.442 456 W C -1.094 175.323 176.519 -0.171 0.000 0.975 456 W CA -0.646 56.586 57.345 -0.190 0.000 1.313 456 W CB 0.869 29.919 29.460 -0.682 0.000 1.410 456 W HN 0.747 nan 8.180 nan 0.000 0.636 457 S N 1.606 116.857 115.700 -0.749 0.000 2.733 457 S HA 0.522 4.992 4.470 0.000 0.000 0.294 457 S C -1.622 172.562 174.600 -0.693 0.000 1.149 457 S CA -0.435 57.475 58.200 -0.482 0.000 1.034 457 S CB 0.266 63.206 63.200 -0.434 0.000 1.015 457 S HN 0.323 nan 8.310 nan 0.000 0.486 458 W N 6.953 128.260 121.300 0.012 0.000 2.149 458 W HA 0.294 4.954 4.660 0.000 0.000 0.291 458 W C -2.571 173.994 176.519 0.077 0.000 0.875 458 W CA -1.736 55.641 57.345 0.052 0.000 1.885 458 W CB 0.899 30.503 29.460 0.240 0.000 2.062 458 W HN 0.530 nan 8.180 nan 0.000 0.391 459 P HA 0.006 nan 4.420 nan 0.000 0.277 459 P C 0.884 178.282 177.300 0.163 0.000 1.271 459 P CA 0.067 63.256 63.100 0.148 0.000 0.795 459 P CB 1.820 33.551 31.700 0.051 0.000 1.101 460 D N 0.659 121.165 120.400 0.176 0.000 2.103 460 D HA -0.194 4.446 4.640 0.000 0.000 0.190 460 D C 1.234 177.622 176.300 0.147 0.000 0.997 460 D CA 2.547 56.650 54.000 0.171 0.000 0.833 460 D CB -0.716 40.200 40.800 0.194 0.000 0.961 460 D HN 0.715 nan 8.370 nan 0.000 0.447 461 G N 0.228 109.111 108.800 0.138 0.000 2.157 461 G HA2 -0.143 3.817 3.960 0.000 0.000 0.248 461 G HA3 -0.143 3.817 3.960 0.000 0.000 0.248 461 G C 0.340 175.327 174.900 0.145 0.000 0.979 461 G CA 0.738 45.907 45.100 0.115 0.000 0.650 461 G HN 0.790 nan 8.290 nan 0.000 0.529 462 A N -0.038 122.896 122.820 0.191 0.000 2.340 462 A HA 0.674 4.994 4.320 0.000 0.000 0.268 462 A C 0.311 178.060 177.584 0.275 0.000 1.100 462 A CA -0.151 52.046 52.037 0.265 0.000 0.803 462 A CB 0.463 19.665 19.000 0.337 0.000 1.043 462 A HN 0.430 nan 8.150 nan 0.000 0.488 463 E N 1.321 121.714 120.200 0.321 0.000 2.167 463 E HA 0.459 4.809 4.350 0.000 0.000 0.284 463 E C -0.994 175.837 176.600 0.385 0.000 1.016 463 E CA -0.049 56.515 56.400 0.273 0.000 0.817 463 E CB 1.029 30.838 29.700 0.182 0.000 1.080 463 E HN 0.521 nan 8.360 nan 0.000 0.397 464 L N 4.069 125.450 121.223 0.263 0.000 2.319 464 L HA 0.534 4.874 4.340 0.000 0.000 0.267 464 L C -1.648 175.324 176.870 0.171 0.000 1.011 464 L CA -2.019 52.967 54.840 0.243 0.000 0.818 464 L CB 1.130 43.238 42.059 0.081 0.000 1.316 464 L HN 0.463 nan 8.230 nan 0.000 0.432 465 P HA 0.273 nan 4.420 nan 0.000 0.275 465 P C -1.063 176.518 177.300 0.467 0.000 1.266 465 P CA -0.319 62.921 63.100 0.234 0.000 0.793 465 P CB 0.706 32.493 31.700 0.145 0.000 1.074 466 F N -0.867 119.231 119.950 0.246 0.000 2.411 466 F HA 0.169 4.696 4.527 0.000 0.000 0.324 466 F C 2.090 177.971 175.800 0.134 0.000 1.086 466 F CA -0.923 57.196 58.000 0.199 0.000 1.028 466 F CB -0.213 38.938 39.000 0.251 0.000 1.284 466 F HN 0.240 nan 8.300 nan 0.000 0.501 467 T N 1.890 116.552 114.554 0.181 0.000 2.946 467 T HA -0.093 4.257 4.350 0.000 0.000 0.270 467 T C 0.667 175.453 174.700 0.143 0.000 1.129 467 T CA 1.222 63.383 62.100 0.101 0.000 1.103 467 T CB -0.867 68.013 68.868 0.020 0.000 0.839 467 T HN 0.393 nan 8.240 nan 0.000 0.544 468 I N 0.000 120.716 120.570 0.243 0.000 2.984 468 I HA 0.000 4.170 4.170 0.000 0.000 0.288 468 I CA 0.000 61.446 61.300 0.243 0.000 1.566 468 I CB 0.000 38.099 38.000 0.164 0.000 1.214 468 I HN 0.000 nan 8.210 nan 0.000 0.494