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 3b7e_1_A DATA FIRST_RESID 83 DATA SEQUENCE VILTGNSSLc PISGWAIYSK DNGIRIGSKG DVFVIREPFI ScSHLEcRTF DATA SEQUENCE FLTQGALLND KHSNGTVKDR SPYRTLMSCP VGEAPSYNSR FESVAWSASA DATA SEQUENCE cHDGMGWLTI GISGPDNGAV AVLKYNGIIT DTIKSWRNNI LRTQESEcAc DATA SEQUENCE VNGScFTIMT DGPSNGQASY KILKIEKGKV TKSIELNAPN YHYEEcScYP DATA SEQUENCE DTGKVMcVcR DNWHGSNRPW VSFDXQNLDY QIGYIcSGVF GDNPRPNDGT DATA SEQUENCE GXScXXGPVS SNGANGIKGF SFRYDNGVWI GRTKSTSSRS GFEMIWDPNG DATA SEQUENCE WTETDSSFSV XRQDIVAITD WSGYSGSFVL TGLDcMRPcF WVELIRGQPK DATA SEQUENCE EXNTIWTSGS SISFcGVNSD TVGWSWPDGA ELPFSI 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 0.000 176.014 176.094 -0.133 0.000 1.182 83 V CA 0.000 62.222 62.300 -0.130 0.000 1.235 83 V CB 0.000 31.677 31.823 -0.243 0.000 1.184 84 I N 4.380 124.909 120.570 -0.068 0.000 2.385 84 I HA 0.622 4.796 4.170 0.007 0.000 0.294 84 I C 0.075 176.175 176.117 -0.028 0.000 0.988 84 I CA -0.866 60.406 61.300 -0.048 0.000 1.265 84 I CB 1.531 39.518 38.000 -0.022 0.000 1.388 84 I HN 0.576 nan 8.210 nan 0.000 0.480 85 L N 5.496 126.712 121.223 -0.011 0.000 2.513 85 L HA 0.062 4.406 4.340 0.007 0.000 0.272 85 L C 1.786 178.674 176.870 0.031 0.000 1.187 85 L CA 0.003 54.855 54.840 0.019 0.000 0.895 85 L CB 0.911 42.999 42.059 0.048 0.000 1.147 85 L HN 0.910 nan 8.230 nan 0.000 0.483 86 T N -1.295 113.275 114.554 0.028 0.000 2.857 86 T HA -0.033 4.321 4.350 0.007 0.000 0.266 86 T C 1.460 176.185 174.700 0.041 0.000 1.048 86 T CA 0.536 62.654 62.100 0.030 0.000 1.139 86 T CB -0.213 68.667 68.868 0.020 0.000 0.874 86 T HN 0.946 nan 8.240 nan 0.000 0.455 87 G N 2.804 111.631 108.800 0.044 0.000 2.203 87 G HA2 -0.343 3.621 3.960 0.007 0.000 0.263 87 G HA3 -0.343 3.621 3.960 0.007 0.000 0.263 87 G C 0.592 175.507 174.900 0.025 0.000 1.012 87 G CA 0.661 45.789 45.100 0.048 0.000 0.749 87 G HN 0.851 nan 8.290 nan 0.000 0.512 88 N N 0.208 118.918 118.700 0.017 0.000 2.353 88 N HA 0.126 4.870 4.740 0.007 0.000 0.185 88 N C 1.110 176.619 175.510 -0.002 0.000 1.098 88 N CA 0.893 53.946 53.050 0.005 0.000 0.872 88 N CB -0.212 38.279 38.487 0.006 0.000 0.970 88 N HN 0.809 nan 8.380 nan 0.000 0.467 89 S N -0.715 114.986 115.700 0.002 0.000 2.632 89 S HA 0.521 4.995 4.470 0.007 0.000 0.267 89 S C 0.155 174.747 174.600 -0.013 0.000 1.276 89 S CA -0.760 57.436 58.200 -0.006 0.000 0.998 89 S CB 1.119 64.316 63.200 -0.005 0.000 0.953 89 S HN 0.120 nan 8.310 nan 0.000 0.547 90 S N 0.692 116.378 115.700 -0.023 0.000 2.672 90 S HA 0.446 4.920 4.470 0.007 0.000 0.276 90 S C 0.137 174.702 174.600 -0.058 0.000 1.207 90 S CA -0.867 57.309 58.200 -0.040 0.000 1.002 90 S CB 0.267 63.446 63.200 -0.036 0.000 0.998 90 S HN 0.626 nan 8.310 nan 0.000 0.542 91 L N 1.436 122.591 121.223 -0.114 0.000 2.490 91 L HA 0.093 4.437 4.340 0.007 0.000 0.274 91 L C 0.141 176.991 176.870 -0.033 0.000 1.201 91 L CA -0.509 54.233 54.840 -0.163 0.000 0.869 91 L CB -0.195 41.590 42.059 -0.456 0.000 1.123 91 L HN 0.665 nan 8.230 nan 0.000 0.484 92 c N 4.096 122.668 118.600 -0.047 0.000 2.679 92 c HA 0.148 4.722 4.570 0.007 0.000 0.417 92 c C -1.555 172.551 174.090 0.026 0.000 1.302 92 c CA -1.023 55.284 56.329 -0.035 0.000 1.973 92 c CB -0.572 41.874 42.510 -0.107 0.000 2.715 92 c HN 0.531 nan 8.230 nan 0.000 0.628 93 P HA 0.377 nan 4.420 nan 0.000 0.271 93 P C -0.633 176.524 177.300 -0.239 0.000 1.216 93 P CA 0.449 63.477 63.100 -0.119 0.000 0.771 93 P CB 0.353 31.990 31.700 -0.105 0.000 0.864 94 I N -1.171 119.165 120.570 -0.390 0.000 2.994 94 I HA 0.538 4.712 4.170 0.007 0.000 0.306 94 I C 0.409 176.276 176.117 -0.417 0.000 1.195 94 I CA -0.904 60.120 61.300 -0.460 0.000 1.001 94 I CB 2.375 39.949 38.000 -0.710 0.000 1.244 94 I HN 0.219 nan 8.210 nan 0.000 0.437 95 S N 1.249 116.734 115.700 -0.357 0.000 2.549 95 S HA 0.724 5.198 4.470 0.007 0.000 0.225 95 S C 0.556 175.065 174.600 -0.153 0.000 1.039 95 S CA 0.212 58.292 58.200 -0.199 0.000 0.942 95 S CB 0.616 63.737 63.200 -0.132 0.000 0.881 95 S HN 1.414 nan 8.310 nan 0.000 0.503 96 G N -0.137 108.373 108.800 -0.483 0.000 2.427 96 G HA2 0.454 4.418 3.960 0.007 0.000 0.306 96 G HA3 0.454 4.418 3.960 0.007 0.000 0.306 96 G C -2.438 171.959 174.900 -0.838 0.000 1.280 96 G CA -1.015 43.773 45.100 -0.521 0.000 0.837 96 G HN 0.243 nan 8.290 nan 0.000 0.482 97 W N 0.491 121.758 121.300 -0.056 0.000 2.538 97 W HA 0.708 5.372 4.660 0.007 0.000 0.322 97 W C 0.192 176.818 176.519 0.179 0.000 1.028 97 W CA -0.547 56.819 57.345 0.034 0.000 1.228 97 W CB 2.271 31.792 29.460 0.101 0.000 1.356 97 W HN 0.773 nan 8.180 nan 0.000 0.452 98 A N 4.472 127.475 122.820 0.305 0.000 2.301 98 A HA 0.616 4.940 4.320 0.007 0.000 0.312 98 A C -0.597 177.105 177.584 0.197 0.000 1.182 98 A CA -0.815 51.360 52.037 0.231 0.000 0.826 98 A CB 0.611 19.669 19.000 0.097 0.000 1.134 98 A HN 0.822 nan 8.150 nan 0.000 0.501 99 I N 2.417 122.984 120.570 -0.006 0.000 2.618 99 I HA 0.085 4.259 4.170 0.007 0.000 0.284 99 I C 0.407 176.343 176.117 -0.302 0.000 1.146 99 I CA 0.323 61.273 61.300 -0.582 0.000 1.425 99 I CB 0.554 37.958 38.000 -0.994 0.000 1.383 99 I HN 0.874 nan 8.210 nan 0.000 0.562 100 Y N 6.548 126.544 120.300 -0.507 0.000 2.506 100 Y HA 0.214 4.768 4.550 0.007 0.000 0.287 100 Y C 0.803 176.565 175.900 -0.230 0.000 1.147 100 Y CA 0.628 58.580 58.100 -0.248 0.000 1.241 100 Y CB 0.293 38.685 38.460 -0.112 0.000 1.279 100 Y HN 0.654 nan 8.280 nan 0.000 0.527 101 S N -0.037 115.485 115.700 -0.297 0.000 2.570 101 S HA 0.559 5.033 4.470 0.007 0.000 0.270 101 S C -1.427 173.021 174.600 -0.255 0.000 1.149 101 S CA -0.977 57.053 58.200 -0.283 0.000 0.837 101 S CB 2.696 65.770 63.200 -0.209 0.000 1.124 101 S HN 0.180 nan 8.310 nan 0.000 0.465 102 K N 0.783 121.082 120.400 -0.168 0.000 2.619 102 K HA 0.320 4.644 4.320 0.007 0.000 0.251 102 K C -0.968 175.599 176.600 -0.055 0.000 0.987 102 K CA -0.381 55.852 56.287 -0.090 0.000 0.844 102 K CB 1.196 33.666 32.500 -0.048 0.000 1.237 102 K HN 0.748 nan 8.250 nan 0.000 0.447 103 D N 2.589 122.965 120.400 -0.041 0.000 2.346 103 D HA -0.039 4.605 4.640 0.007 0.000 0.206 103 D C -0.123 176.160 176.300 -0.028 0.000 1.001 103 D CA 0.107 54.076 54.000 -0.052 0.000 0.871 103 D CB 0.070 40.821 40.800 -0.082 0.000 0.943 103 D HN 0.611 nan 8.370 nan 0.000 0.518 104 N N 0.212 118.917 118.700 0.009 0.000 2.708 104 N HA -0.146 4.598 4.740 0.007 0.000 0.249 104 N C 1.206 176.724 175.510 0.013 0.000 1.097 104 N CA 0.808 53.876 53.050 0.030 0.000 0.710 104 N CB -1.355 37.149 38.487 0.029 0.000 1.032 104 N HN 0.544 nan 8.380 nan 0.000 0.551 105 G N 0.242 109.037 108.800 -0.008 0.000 2.422 105 G HA2 -0.154 3.810 3.960 0.007 0.000 0.218 105 G HA3 -0.154 3.810 3.960 0.007 0.000 0.218 105 G C 1.622 176.516 174.900 -0.011 0.000 1.146 105 G CA 0.938 46.012 45.100 -0.044 0.000 0.769 105 G HN 0.497 nan 8.290 nan 0.000 0.547 106 I N -0.207 120.397 120.570 0.056 0.000 2.333 106 I HA -0.052 4.122 4.170 0.007 0.000 0.246 106 I C 3.003 179.243 176.117 0.205 0.000 1.106 106 I CA 0.560 61.946 61.300 0.142 0.000 1.411 106 I CB -0.205 37.921 38.000 0.211 0.000 1.082 106 I HN 0.057 nan 8.210 nan 0.000 0.420 107 R N 0.900 121.490 120.500 0.151 0.000 2.083 107 R HA -0.162 4.182 4.340 0.007 0.000 0.237 107 R C 2.312 178.610 176.300 -0.003 0.000 1.137 107 R CA 1.592 57.751 56.100 0.097 0.000 0.951 107 R CB -0.414 29.933 30.300 0.078 0.000 0.851 107 R HN 0.325 nan 8.270 nan 0.000 0.434 108 I N -0.288 120.274 120.570 -0.014 0.000 2.315 108 I HA -0.156 4.018 4.170 0.007 0.000 0.248 108 I C 2.366 178.424 176.117 -0.098 0.000 1.117 108 I CA 1.396 62.662 61.300 -0.057 0.000 1.404 108 I CB -0.466 37.503 38.000 -0.052 0.000 1.071 108 I HN 0.323 nan 8.210 nan 0.000 0.419 109 G N -0.627 108.121 108.800 -0.086 0.000 2.625 109 G HA2 -0.209 3.755 3.960 0.007 0.000 0.214 109 G HA3 -0.209 3.755 3.960 0.007 0.000 0.214 109 G C 1.670 176.448 174.900 -0.203 0.000 1.132 109 G CA 0.795 45.823 45.100 -0.119 0.000 0.782 109 G HN 0.361 nan 8.290 nan 0.000 0.538 110 S N -0.163 115.307 115.700 -0.384 0.000 2.400 110 S HA -0.120 4.354 4.470 0.007 0.000 0.232 110 S C 2.177 176.513 174.600 -0.440 0.000 1.025 110 S CA 2.163 59.858 58.200 -0.842 0.000 0.993 110 S CB -0.039 62.627 63.200 -0.890 0.000 0.808 110 S HN 0.420 nan 8.310 nan 0.000 0.478 111 K N 0.106 120.348 120.400 -0.263 0.000 2.362 111 K HA 0.354 4.678 4.320 0.007 0.000 0.203 111 K C 0.979 177.505 176.600 -0.124 0.000 1.198 111 K CA 0.806 56.991 56.287 -0.170 0.000 0.908 111 K CB -0.673 31.749 32.500 -0.130 0.000 1.236 111 K HN 0.258 nan 8.250 nan 0.000 0.487 112 G N 0.366 109.097 108.800 -0.115 0.000 2.621 112 G HA2 0.157 4.121 3.960 0.007 0.000 0.271 112 G HA3 0.157 4.121 3.960 0.007 0.000 0.271 112 G C -0.978 173.850 174.900 -0.119 0.000 1.236 112 G CA -0.443 44.605 45.100 -0.087 0.000 0.958 112 G HN 0.254 nan 8.290 nan 0.000 0.512 113 D N 0.266 120.592 120.400 -0.123 0.000 2.456 113 D HA 0.381 5.025 4.640 0.007 0.000 0.219 113 D C -0.377 175.691 176.300 -0.388 0.000 1.126 113 D CA 0.118 53.974 54.000 -0.239 0.000 0.890 113 D CB 1.365 42.031 40.800 -0.223 0.000 1.025 113 D HN 0.007 nan 8.370 nan 0.000 0.511 114 V N 2.983 122.693 119.914 -0.339 0.000 2.588 114 V HA 0.340 4.464 4.120 0.007 0.000 0.304 114 V C 0.195 176.101 176.094 -0.312 0.000 1.042 114 V CA -0.965 61.135 62.300 -0.333 0.000 0.877 114 V CB 1.397 33.095 31.823 -0.208 0.000 0.996 114 V HN 0.314 nan 8.190 nan 0.000 0.425 115 F N 2.612 122.436 119.950 -0.210 0.000 2.602 115 F HA 0.119 4.649 4.527 0.005 0.000 0.367 115 F C 0.769 176.471 175.800 -0.162 0.000 1.126 115 F CA 0.052 57.957 58.000 -0.159 0.000 1.321 115 F CB 0.608 39.538 39.000 -0.117 0.000 1.094 115 F HN 0.195 nan 8.300 nan 0.000 0.594 116 V N 5.603 125.578 119.914 0.102 0.000 2.521 116 V HA 0.161 4.285 4.120 0.007 0.000 0.286 116 V C 0.292 176.439 176.094 0.088 0.000 1.034 116 V CA -0.016 62.307 62.300 0.037 0.000 1.045 116 V CB 0.063 31.909 31.823 0.037 0.000 0.974 116 V HN 0.587 nan 8.190 nan 0.000 0.480 117 I N 2.924 123.522 120.570 0.047 0.000 3.239 117 I HA 0.872 5.046 4.170 0.007 0.000 0.314 117 I C -0.417 175.737 176.117 0.062 0.000 1.126 117 I CA -1.122 60.211 61.300 0.055 0.000 0.973 117 I CB 2.560 40.543 38.000 -0.028 0.000 1.252 117 I HN 0.460 nan 8.210 nan 0.000 0.463 118 R N 0.462 121.007 120.500 0.075 0.000 2.762 118 R HA 0.326 4.670 4.340 0.007 0.000 0.271 118 R C -1.267 175.083 176.300 0.083 0.000 1.038 118 R CA -0.852 55.276 56.100 0.048 0.000 0.906 118 R CB 1.538 31.842 30.300 0.006 0.000 1.259 118 R HN 0.843 nan 8.270 nan 0.000 0.457 119 E N 0.154 120.393 120.200 0.064 0.000 2.252 119 E HA -0.150 4.204 4.350 0.007 0.000 0.218 119 E C -2.502 174.205 176.600 0.177 0.000 1.253 119 E CA 0.514 57.028 56.400 0.190 0.000 0.705 119 E CB -1.143 28.704 29.700 0.245 0.000 1.172 119 E HN 0.250 nan 8.360 nan 0.000 0.369 120 P HA 0.412 nan 4.420 nan 0.000 0.276 120 P C -0.342 176.616 177.300 -0.570 0.000 1.244 120 P CA -0.323 62.680 63.100 -0.161 0.000 0.801 120 P CB 0.596 32.185 31.700 -0.185 0.000 1.006 121 F N -1.253 118.277 119.950 -0.700 0.000 2.693 121 F HA 0.625 5.156 4.527 0.006 0.000 0.309 121 F C -1.553 173.934 175.800 -0.522 0.000 1.129 121 F CA -1.346 55.984 58.000 -1.116 0.000 0.948 121 F CB 0.676 39.425 39.000 -0.419 0.000 1.315 121 F HN 0.043 nan 8.300 nan 0.000 0.447 122 I N 2.084 122.455 120.570 -0.331 0.000 2.460 122 I HA 0.633 4.807 4.170 0.007 0.000 0.298 122 I C -0.281 175.880 176.117 0.073 0.000 0.989 122 I CA -0.714 60.423 61.300 -0.271 0.000 1.173 122 I CB 1.880 39.391 38.000 -0.815 0.000 1.338 122 I HN 0.740 nan 8.210 nan 0.000 0.456 123 S N 4.087 119.924 115.700 0.228 0.000 2.541 123 S HA 0.661 5.135 4.470 0.007 0.000 0.271 123 S C -1.208 173.724 174.600 0.554 0.000 1.133 123 S CA -0.430 58.050 58.200 0.466 0.000 0.876 123 S CB 1.335 64.900 63.200 0.610 0.000 1.105 123 S HN 0.689 nan 8.310 nan 0.000 0.470 124 c N 2.433 121.319 118.600 0.476 0.000 2.667 124 c HA 0.910 5.484 4.570 0.007 0.000 0.323 124 c C 0.852 174.997 174.090 0.091 0.000 1.214 124 c CA -0.685 55.849 56.329 0.341 0.000 1.721 124 c CB 1.211 43.884 42.510 0.271 0.000 2.275 124 c HN 0.990 nan 8.230 nan 0.000 0.491 125 S N 0.558 116.190 115.700 -0.113 0.000 2.677 125 S HA 0.324 4.798 4.470 0.007 0.000 0.290 125 S C 0.975 175.493 174.600 -0.137 0.000 1.124 125 S CA -0.109 57.793 58.200 -0.497 0.000 1.017 125 S CB 0.028 62.547 63.200 -1.135 0.000 1.215 125 S HN 0.926 nan 8.310 nan 0.000 0.524 126 H N 0.013 118.912 119.070 -0.286 0.000 2.559 126 H HA 0.283 4.843 4.556 0.007 0.000 0.273 126 H C 1.119 176.401 175.328 -0.076 0.000 1.000 126 H CA 0.685 56.666 56.048 -0.110 0.000 1.195 126 H CB -0.526 29.199 29.762 -0.063 0.000 1.368 126 H HN 0.485 nan 8.280 nan 0.000 0.592 127 L N -0.159 120.793 121.223 -0.450 0.000 2.766 127 L HA 0.255 4.599 4.340 0.007 0.000 0.241 127 L C 0.252 177.045 176.870 -0.129 0.000 1.080 127 L CA 0.180 54.815 54.840 -0.340 0.000 0.909 127 L CB 0.578 42.361 42.059 -0.461 0.000 1.277 127 L HN 0.262 nan 8.230 nan 0.000 0.510 128 E N -1.510 118.652 120.200 -0.063 0.000 2.429 128 E HA 0.398 4.752 4.350 0.007 0.000 0.280 128 E C -1.698 174.982 176.600 0.133 0.000 1.068 128 E CA -0.936 55.489 56.400 0.041 0.000 0.837 128 E CB 1.745 31.469 29.700 0.040 0.000 1.357 128 E HN -0.159 nan 8.360 nan 0.000 0.455 129 c N 0.616 119.305 118.600 0.149 0.000 2.456 129 c HA 0.715 5.289 4.570 0.007 0.000 0.325 129 c C -0.434 173.709 174.090 0.088 0.000 1.217 129 c CA -0.515 55.925 56.329 0.184 0.000 1.687 129 c CB 0.698 43.343 42.510 0.226 0.000 2.270 129 c HN 0.558 nan 8.230 nan 0.000 0.499 130 R N 0.956 121.493 120.500 0.060 0.000 2.750 130 R HA 0.619 4.963 4.340 0.007 0.000 0.281 130 R C -1.064 175.084 176.300 -0.252 0.000 0.972 130 R CA -0.462 55.528 56.100 -0.183 0.000 0.912 130 R CB 1.998 32.027 30.300 -0.452 0.000 1.187 130 R HN 0.644 nan 8.270 nan 0.000 0.464 131 T N 2.718 117.065 114.554 -0.344 0.000 2.744 131 T HA 0.411 4.765 4.350 0.007 0.000 0.291 131 T C -0.545 173.823 174.700 -0.553 0.000 0.957 131 T CA -0.186 61.718 62.100 -0.328 0.000 1.002 131 T CB 0.206 68.967 68.868 -0.179 0.000 0.919 131 T HN 0.171 nan 8.240 nan 0.000 0.468 132 F N 3.487 122.990 119.950 -0.745 0.000 2.399 132 F HA 0.764 5.295 4.527 0.006 0.000 0.328 132 F C -0.007 175.362 175.800 -0.718 0.000 1.084 132 F CA -1.081 56.304 58.000 -1.025 0.000 1.053 132 F CB 1.110 39.112 39.000 -1.664 0.000 1.209 132 F HN 0.579 nan 8.300 nan 0.000 0.502 133 F N -0.761 118.986 119.950 -0.338 0.000 2.719 133 F HA 0.582 5.112 4.527 0.006 0.000 0.309 133 F C -2.164 173.557 175.800 -0.131 0.000 1.138 133 F CA -1.591 56.285 58.000 -0.208 0.000 0.943 133 F CB 0.917 39.791 39.000 -0.211 0.000 1.304 133 F HN 0.154 nan 8.300 nan 0.000 0.445 134 L N 3.019 124.332 121.223 0.149 0.000 2.259 134 L HA 0.457 4.801 4.340 0.007 0.000 0.288 134 L C 0.503 177.448 176.870 0.124 0.000 1.051 134 L CA -0.659 54.233 54.840 0.087 0.000 0.824 134 L CB 1.370 43.506 42.059 0.128 0.000 1.206 134 L HN 0.953 nan 8.230 nan 0.000 0.429 135 T N -0.586 113.995 114.554 0.045 0.000 2.766 135 T HA 0.081 4.435 4.350 0.007 0.000 0.295 135 T C 0.637 175.377 174.700 0.066 0.000 1.024 135 T CA -0.514 61.585 62.100 -0.002 0.000 1.018 135 T CB 1.124 69.806 68.868 -0.309 0.000 1.002 135 T HN 0.511 nan 8.240 nan 0.000 0.532 136 Q N 0.214 120.077 119.800 0.105 0.000 2.204 136 Q HA 0.220 4.564 4.340 0.007 0.000 0.209 136 Q C 1.392 177.495 176.000 0.171 0.000 0.861 136 Q CA 0.461 56.353 55.803 0.149 0.000 0.971 136 Q CB 0.380 29.205 28.738 0.144 0.000 1.095 136 Q HN 1.230 nan 8.270 nan 0.000 0.486 137 G N 1.189 110.077 108.800 0.147 0.000 2.249 137 G HA2 -0.196 3.768 3.960 0.007 0.000 0.273 137 G HA3 -0.196 3.768 3.960 0.007 0.000 0.273 137 G C 0.060 175.040 174.900 0.133 0.000 1.036 137 G CA 0.466 45.662 45.100 0.160 0.000 0.824 137 G HN 0.604 nan 8.290 nan 0.000 0.504 138 A N -1.201 121.739 122.820 0.200 0.000 2.608 138 A HA 0.812 5.136 4.320 0.007 0.000 0.292 138 A C -0.493 177.163 177.584 0.120 0.000 1.066 138 A CA -0.685 51.419 52.037 0.112 0.000 0.676 138 A CB 1.074 20.137 19.000 0.105 0.000 1.277 138 A HN 0.829 nan 8.150 nan 0.000 0.413 139 L N 1.025 122.243 121.223 -0.009 0.000 2.352 139 L HA 0.539 4.883 4.340 0.007 0.000 0.269 139 L C -0.181 176.616 176.870 -0.120 0.000 1.034 139 L CA -0.854 53.923 54.840 -0.106 0.000 0.806 139 L CB 1.259 43.202 42.059 -0.194 0.000 1.244 139 L HN 0.669 nan 8.230 nan 0.000 0.447 140 L N 1.780 122.890 121.223 -0.187 0.000 2.467 140 L HA 0.060 4.404 4.340 0.007 0.000 0.270 140 L C 0.830 177.605 176.870 -0.159 0.000 1.205 140 L CA 0.156 54.830 54.840 -0.276 0.000 0.828 140 L CB -0.054 41.844 42.059 -0.268 0.000 1.101 140 L HN 0.737 nan 8.230 nan 0.000 0.479 141 N N 1.333 119.959 118.700 -0.124 0.000 2.758 141 N HA -0.199 4.545 4.740 0.007 0.000 0.248 141 N C -1.030 174.476 175.510 -0.006 0.000 1.076 141 N CA 0.955 54.015 53.050 0.017 0.000 0.696 141 N CB -0.718 37.770 38.487 0.001 0.000 0.979 141 N HN 0.826 nan 8.380 nan 0.000 0.550 142 D N -1.187 119.206 120.400 -0.013 0.000 2.655 142 D HA 0.278 4.922 4.640 0.007 0.000 0.229 142 D C 1.051 177.367 176.300 0.028 0.000 1.229 142 D CA -0.428 53.585 54.000 0.022 0.000 0.807 142 D CB 0.855 41.680 40.800 0.041 0.000 1.514 142 D HN 0.147 nan 8.370 nan 0.000 0.444 143 K N 0.836 121.237 120.400 0.001 0.000 2.280 143 K HA -0.163 4.161 4.320 0.007 0.000 0.202 143 K C 0.669 177.184 176.600 -0.141 0.000 1.047 143 K CA 1.291 57.532 56.287 -0.077 0.000 0.942 143 K CB -0.252 32.158 32.500 -0.151 0.000 0.739 143 K HN 0.446 nan 8.250 nan 0.000 0.457 144 H N 1.094 120.156 119.070 -0.013 0.000 2.559 144 H HA 0.001 4.560 4.556 0.004 0.000 0.273 144 H C 1.984 177.313 175.328 0.001 0.000 1.000 144 H CA 1.248 57.282 56.048 -0.024 0.000 1.195 144 H CB 0.193 29.924 29.762 -0.052 0.000 1.368 144 H HN 0.492 nan 8.280 nan 0.000 0.592 145 S N -0.163 115.593 115.700 0.092 0.000 2.555 145 S HA -0.111 4.363 4.470 0.007 0.000 0.230 145 S C 1.016 175.701 174.600 0.142 0.000 0.978 145 S CA -0.113 58.142 58.200 0.093 0.000 0.934 145 S CB -0.354 62.844 63.200 -0.003 0.000 0.766 145 S HN 0.294 nan 8.310 nan 0.000 0.533 146 N N 1.869 120.624 118.700 0.092 0.000 2.454 146 N HA 0.352 5.096 4.740 0.007 0.000 0.260 146 N C 1.114 176.669 175.510 0.074 0.000 1.218 146 N CA 1.495 54.592 53.050 0.078 0.000 0.904 146 N CB 0.050 38.551 38.487 0.022 0.000 1.065 146 N HN 0.455 nan 8.380 nan 0.000 0.462 147 G N 1.813 110.653 108.800 0.068 0.000 2.159 147 G HA2 -0.303 3.661 3.960 0.007 0.000 0.256 147 G HA3 -0.303 3.661 3.960 0.007 0.000 0.256 147 G C 0.764 175.703 174.900 0.065 0.000 0.977 147 G CA 0.764 45.894 45.100 0.051 0.000 0.652 147 G HN 0.830 nan 8.290 nan 0.000 0.531 148 T N -1.925 112.688 114.554 0.098 0.000 3.163 148 T HA 0.233 4.587 4.350 0.007 0.000 0.260 148 T C 2.087 176.831 174.700 0.072 0.000 1.156 148 T CA 1.102 63.265 62.100 0.106 0.000 1.072 148 T CB 0.698 69.655 68.868 0.149 0.000 0.937 148 T HN 0.768 nan 8.240 nan 0.000 0.528 149 V N 0.733 120.668 119.914 0.034 0.000 2.594 149 V HA 0.009 4.133 4.120 0.007 0.000 0.253 149 V C 1.325 177.419 176.094 -0.001 0.000 1.069 149 V CA 1.071 63.369 62.300 -0.004 0.000 1.082 149 V CB -0.558 31.241 31.823 -0.040 0.000 0.680 149 V HN 0.567 nan 8.190 nan 0.000 0.469 150 K N 0.557 120.963 120.400 0.010 0.000 2.448 150 K HA -0.041 4.283 4.320 0.007 0.000 0.278 150 K C 0.732 177.330 176.600 -0.003 0.000 1.009 150 K CA 0.318 56.603 56.287 -0.003 0.000 0.995 150 K CB 0.585 33.088 32.500 0.005 0.000 0.917 150 K HN 0.298 nan 8.250 nan 0.000 0.481 151 D N 3.531 123.907 120.400 -0.039 0.000 2.162 151 D HA -0.031 4.613 4.640 0.007 0.000 0.203 151 D C 0.020 176.280 176.300 -0.067 0.000 0.967 151 D CA 1.226 55.203 54.000 -0.038 0.000 0.840 151 D CB 0.337 41.102 40.800 -0.058 0.000 0.972 151 D HN 0.458 nan 8.370 nan 0.000 0.482 152 R N -0.253 120.134 120.500 -0.188 0.000 2.628 152 R HA 0.501 4.845 4.340 0.007 0.000 0.288 152 R C -0.652 175.526 176.300 -0.202 0.000 0.980 152 R CA -0.455 55.417 56.100 -0.380 0.000 0.891 152 R CB 2.490 32.157 30.300 -1.055 0.000 1.188 152 R HN -0.026 nan 8.270 nan 0.000 0.450 153 S N 0.754 116.433 115.700 -0.036 0.000 2.587 153 S HA 0.417 4.891 4.470 0.007 0.000 0.269 153 S C -2.511 172.085 174.600 -0.007 0.000 1.154 153 S CA -1.102 57.078 58.200 -0.033 0.000 0.824 153 S CB 1.967 65.195 63.200 0.048 0.000 1.118 153 S HN 0.358 nan 8.310 nan 0.000 0.462 154 P HA 0.109 nan 4.420 nan 0.000 0.237 154 P C 0.289 177.410 177.300 -0.299 0.000 1.178 154 P CA 0.742 63.661 63.100 -0.302 0.000 0.766 154 P CB -0.385 31.061 31.700 -0.422 0.000 0.876 155 Y N -0.464 119.907 120.300 0.120 0.000 2.497 155 Y HA 0.196 4.749 4.550 0.005 0.000 0.265 155 Y C 1.406 177.366 175.900 0.099 0.000 1.111 155 Y CA -0.519 57.639 58.100 0.096 0.000 1.288 155 Y CB -0.533 37.978 38.460 0.086 0.000 1.082 155 Y HN -0.205 nan 8.280 nan 0.000 0.536 156 R N 1.601 122.225 120.500 0.207 0.000 2.491 156 R HA 0.283 4.627 4.340 0.007 0.000 0.283 156 R C 0.039 176.401 176.300 0.103 0.000 1.072 156 R CA 0.422 56.621 56.100 0.166 0.000 1.048 156 R CB 0.253 30.678 30.300 0.209 0.000 0.983 156 R HN 0.153 nan 8.270 nan 0.000 0.450 157 T N -0.133 114.442 114.554 0.035 0.000 2.893 157 T HA 0.317 4.671 4.350 0.007 0.000 0.293 157 T C -0.563 174.023 174.700 -0.189 0.000 1.027 157 T CA -1.020 61.058 62.100 -0.036 0.000 0.988 157 T CB 1.483 70.401 68.868 0.084 0.000 1.043 157 T HN 0.303 nan 8.240 nan 0.000 0.461 158 L N 3.523 124.572 121.223 -0.289 0.000 2.313 158 L HA 0.639 4.983 4.340 0.007 0.000 0.282 158 L C -0.568 175.932 176.870 -0.617 0.000 1.092 158 L CA 0.173 54.787 54.840 -0.376 0.000 0.831 158 L CB -0.230 41.669 42.059 -0.266 0.000 1.159 158 L HN 0.805 nan 8.230 nan 0.000 0.442 159 M N 3.405 122.502 119.600 -0.839 0.000 2.719 159 M HA 0.635 5.119 4.480 0.007 0.000 0.291 159 M C -0.527 174.934 176.300 -1.399 0.000 1.264 159 M CA -0.705 54.011 55.300 -0.973 0.000 0.811 159 M CB 2.528 34.663 32.600 -0.775 0.000 1.756 159 M HN 0.634 nan 8.290 nan 0.000 0.464 160 S N 0.089 115.165 115.700 -1.041 0.000 2.564 160 S HA 0.897 5.371 4.470 0.007 0.000 0.274 160 S C -0.894 173.427 174.600 -0.464 0.000 1.124 160 S CA -0.825 56.748 58.200 -1.045 0.000 0.869 160 S CB 1.791 64.032 63.200 -1.598 0.000 1.105 160 S HN 1.104 nan 8.310 nan 0.000 0.472 161 C N -1.113 118.024 119.300 -0.271 0.000 3.291 161 C HA 0.890 5.354 4.460 0.007 0.000 0.316 161 C C -3.212 171.669 174.990 -0.182 0.000 1.391 161 C CA -2.102 56.839 59.018 -0.128 0.000 1.394 161 C CB 0.563 28.327 27.740 0.041 0.000 1.744 161 C HN 0.670 nan 8.230 nan 0.000 0.461 162 P HA 0.209 nan 4.420 nan 0.000 0.269 162 P C -0.235 176.996 177.300 -0.116 0.000 1.209 162 P CA 0.060 63.089 63.100 -0.117 0.000 0.776 162 P CB 0.367 32.017 31.700 -0.083 0.000 0.876 163 V N 3.008 122.858 119.914 -0.108 0.000 2.617 163 V HA 0.178 4.302 4.120 0.007 0.000 0.304 163 V C 1.716 177.732 176.094 -0.129 0.000 1.040 163 V CA 2.141 64.375 62.300 -0.110 0.000 1.149 163 V CB -0.544 31.241 31.823 -0.063 0.000 0.914 163 V HN 1.050 nan 8.190 nan 0.000 0.487 164 G N 3.623 112.347 108.800 -0.127 0.000 2.199 164 G HA2 -0.199 3.764 3.960 0.007 0.000 0.254 164 G HA3 -0.199 3.764 3.960 0.007 0.000 0.254 164 G C 0.033 174.870 174.900 -0.104 0.000 0.982 164 G CA 0.190 45.215 45.100 -0.126 0.000 0.632 164 G HN 0.680 nan 8.290 nan 0.000 0.529 165 E N 0.530 120.668 120.200 -0.102 0.000 2.242 165 E HA 0.617 4.971 4.350 0.007 0.000 0.275 165 E C 0.592 177.125 176.600 -0.111 0.000 1.002 165 E CA -0.203 56.142 56.400 -0.091 0.000 0.841 165 E CB 1.473 31.126 29.700 -0.078 0.000 1.109 165 E HN 0.608 nan 8.360 nan 0.000 0.394 166 A N 4.030 126.786 122.820 -0.106 0.000 2.477 166 A HA 0.197 4.521 4.320 0.007 0.000 0.246 166 A C -2.065 175.416 177.584 -0.172 0.000 1.078 166 A CA -1.114 50.840 52.037 -0.139 0.000 0.770 166 A CB -0.257 18.675 19.000 -0.114 0.000 1.011 166 A HN 0.330 nan 8.150 nan 0.000 0.494 167 P HA 0.143 nan 4.420 nan 0.000 0.279 167 P C -0.034 177.184 177.300 -0.137 0.000 1.318 167 P CA 0.302 63.228 63.100 -0.291 0.000 0.819 167 P CB 1.334 32.485 31.700 -0.915 0.000 0.927 168 S N 3.792 119.416 115.700 -0.126 0.000 4.359 168 S HA 0.223 4.697 4.470 0.007 0.000 0.202 168 S C 0.405 174.769 174.600 -0.393 0.000 1.078 168 S CA -0.111 57.842 58.200 -0.413 0.000 1.776 168 S CB -0.655 62.334 63.200 -0.350 0.000 0.891 168 S HN 0.281 nan 8.310 nan 0.000 0.780 169 Y N 2.278 122.542 120.300 -0.059 0.000 4.758 169 Y HA -0.241 4.312 4.550 0.005 0.000 0.235 169 Y C 1.243 177.133 175.900 -0.018 0.000 0.956 169 Y CA 1.553 59.630 58.100 -0.039 0.000 2.043 169 Y CB -2.191 36.231 38.460 -0.063 0.000 1.508 169 Y HN 0.702 nan 8.280 nan 0.000 0.525 170 N N -1.897 116.847 118.700 0.073 0.000 2.143 170 N HA 0.151 4.895 4.740 0.007 0.000 0.222 170 N C -0.542 174.994 175.510 0.043 0.000 1.264 170 N CA 0.360 53.439 53.050 0.047 0.000 0.897 170 N CB 0.370 38.867 38.487 0.016 0.000 1.092 170 N HN 0.083 nan 8.380 nan 0.000 0.516 171 S N 0.684 116.440 115.700 0.093 0.000 2.451 171 S HA 0.375 4.849 4.470 0.007 0.000 0.301 171 S C -0.350 174.272 174.600 0.037 0.000 1.116 171 S CA -0.778 57.485 58.200 0.105 0.000 1.093 171 S CB 2.205 65.600 63.200 0.326 0.000 1.017 171 S HN 0.308 nan 8.310 nan 0.000 0.482 172 R N 1.915 122.363 120.500 -0.086 0.000 2.357 172 R HA 0.326 4.670 4.340 0.007 0.000 0.296 172 R C -0.843 175.384 176.300 -0.122 0.000 1.052 172 R CA -0.478 55.565 56.100 -0.095 0.000 0.988 172 R CB 0.396 30.584 30.300 -0.186 0.000 1.025 172 R HN 0.585 nan 8.270 nan 0.000 0.469 173 F N 3.952 123.819 119.950 -0.138 0.000 2.427 173 F HA 0.141 4.673 4.527 0.008 0.000 0.352 173 F C 0.502 176.212 175.800 -0.150 0.000 1.100 173 F CA 0.137 58.048 58.000 -0.148 0.000 1.191 173 F CB 1.086 40.035 39.000 -0.085 0.000 1.128 173 F HN 0.672 nan 8.300 nan 0.000 0.533 174 E N 2.468 122.015 120.200 -1.088 0.000 2.192 174 E HA 0.184 4.538 4.350 0.007 0.000 0.196 174 E C -0.107 175.996 176.600 -0.828 0.000 0.922 174 E CA 0.298 56.270 56.400 -0.714 0.000 0.924 174 E CB 0.506 29.955 29.700 -0.418 0.000 0.911 174 E HN 0.506 nan 8.360 nan 0.000 0.478 175 S N -0.502 114.535 115.700 -1.105 0.000 2.587 175 S HA 0.351 4.825 4.470 0.007 0.000 0.269 175 S C -1.346 173.077 174.600 -0.294 0.000 1.154 175 S CA -0.644 57.268 58.200 -0.480 0.000 0.824 175 S CB 1.665 64.728 63.200 -0.228 0.000 1.118 175 S HN -0.068 nan 8.310 nan 0.000 0.462 176 V N 2.092 122.024 119.914 0.029 0.000 2.461 176 V HA 0.787 4.911 4.120 0.007 0.000 0.275 176 V C 0.279 176.316 176.094 -0.095 0.000 1.047 176 V CA 0.184 62.513 62.300 0.048 0.000 0.955 176 V CB 0.286 32.166 31.823 0.096 0.000 0.988 176 V HN 1.016 nan 8.190 nan 0.000 0.471 177 A N 5.352 128.110 122.820 -0.104 0.000 2.565 177 A HA 0.581 4.905 4.320 0.007 0.000 0.298 177 A C -0.362 177.193 177.584 -0.049 0.000 1.062 177 A CA -0.716 51.203 52.037 -0.196 0.000 0.723 177 A CB 1.045 19.949 19.000 -0.161 0.000 1.282 177 A HN 1.011 nan 8.150 nan 0.000 0.400 178 W N 1.340 122.650 121.300 0.017 0.000 3.008 178 W HA 0.542 5.205 4.660 0.005 0.000 0.355 178 W C -0.019 176.531 176.519 0.051 0.000 1.095 178 W CA 0.302 57.666 57.345 0.031 0.000 1.738 178 W CB 0.197 29.670 29.460 0.023 0.000 1.091 178 W HN 0.816 nan 8.180 nan 0.000 0.574 179 S N 0.820 116.597 115.700 0.129 0.000 2.533 179 S HA 0.725 5.199 4.470 0.007 0.000 0.271 179 S C -1.111 173.494 174.600 0.010 0.000 1.143 179 S CA -0.068 58.223 58.200 0.151 0.000 0.891 179 S CB 1.463 64.790 63.200 0.212 0.000 1.105 179 S HN 0.362 nan 8.310 nan 0.000 0.468 180 A N 2.050 124.907 122.820 0.061 0.000 2.609 180 A HA 0.932 5.256 4.320 0.007 0.000 0.291 180 A C -0.712 176.852 177.584 -0.033 0.000 1.096 180 A CA -0.522 51.532 52.037 0.029 0.000 0.684 180 A CB 1.480 20.536 19.000 0.094 0.000 1.282 180 A HN 1.132 nan 8.150 nan 0.000 0.412 181 S N -1.260 114.404 115.700 -0.060 0.000 2.607 181 S HA 0.917 5.391 4.470 0.007 0.000 0.273 181 S C -1.093 173.466 174.600 -0.069 0.000 1.148 181 S CA 0.270 58.355 58.200 -0.191 0.000 0.833 181 S CB 1.727 64.849 63.200 -0.131 0.000 1.130 181 S HN 2.528 nan 8.310 nan 0.000 0.470 182 A N 0.705 123.473 122.820 -0.088 0.000 2.604 182 A HA 0.847 5.171 4.320 0.007 0.000 0.295 182 A C -0.784 176.857 177.584 0.095 0.000 1.067 182 A CA -0.260 51.719 52.037 -0.096 0.000 0.683 182 A CB 0.489 19.045 19.000 -0.739 0.000 1.281 182 A HN 2.161 nan 8.150 nan 0.000 0.407 183 c N -0.151 118.612 118.600 0.272 0.000 3.292 183 c HA 0.812 5.386 4.570 0.007 0.000 0.338 183 c C -1.080 173.139 174.090 0.216 0.000 1.323 183 c CA -0.728 55.797 56.329 0.327 0.000 1.232 183 c CB 0.984 43.619 42.510 0.209 0.000 1.517 183 c HN 1.196 nan 8.230 nan 0.000 0.470 184 H N 1.409 120.378 119.070 -0.169 0.000 2.489 184 H HA 0.401 4.960 4.556 0.006 0.000 0.343 184 H C -0.308 174.913 175.328 -0.178 0.000 1.086 184 H CA 0.289 56.063 56.048 -0.457 0.000 1.198 184 H CB 2.118 31.231 29.762 -1.082 0.000 1.490 184 H HN 0.955 nan 8.280 nan 0.000 0.504 185 D N 2.362 122.649 120.400 -0.189 0.000 2.339 185 D HA 0.108 4.752 4.640 0.007 0.000 0.217 185 D C 1.429 177.730 176.300 0.001 0.000 1.050 185 D CA 0.617 54.601 54.000 -0.028 0.000 0.856 185 D CB 0.345 41.142 40.800 -0.007 0.000 0.922 185 D HN 0.888 nan 8.370 nan 0.000 0.518 186 G N 0.161 109.029 108.800 0.113 0.000 2.232 186 G HA2 -0.315 3.649 3.960 0.007 0.000 0.226 186 G HA3 -0.315 3.649 3.960 0.007 0.000 0.226 186 G C 0.989 175.809 174.900 -0.134 0.000 0.996 186 G CA 0.394 45.477 45.100 -0.029 0.000 0.626 186 G HN 0.358 nan 8.290 nan 0.000 0.509 187 M N -0.095 119.425 119.600 -0.134 0.000 2.538 187 M HA 0.441 4.925 4.480 0.007 0.000 0.259 187 M C 1.088 177.240 176.300 -0.245 0.000 1.217 187 M CA 1.223 56.468 55.300 -0.091 0.000 1.131 187 M CB 1.479 34.080 32.600 0.001 0.000 1.382 187 M HN 0.629 nan 8.290 nan 0.000 0.520 188 G N -0.820 107.552 108.800 -0.715 0.000 2.576 188 G HA2 0.419 4.383 3.960 0.007 0.000 0.290 188 G HA3 0.419 4.383 3.960 0.007 0.000 0.290 188 G C -2.423 171.796 174.900 -1.135 0.000 1.442 188 G CA -0.829 43.702 45.100 -0.950 0.000 0.792 188 G HN 0.180 nan 8.290 nan 0.000 0.491 189 W N 0.296 121.264 121.300 -0.554 0.000 2.311 189 W HA 0.530 5.194 4.660 0.008 0.000 0.310 189 W C 0.229 176.643 176.519 -0.176 0.000 1.274 189 W CA -0.414 56.815 57.345 -0.194 0.000 1.215 189 W CB 1.575 31.060 29.460 0.042 0.000 1.227 189 W HN 0.395 nan 8.180 nan 0.000 0.523 190 L N 5.515 126.890 121.223 0.253 0.000 2.292 190 L HA 0.589 4.933 4.340 0.007 0.000 0.284 190 L C 0.300 177.285 176.870 0.191 0.000 1.065 190 L CA 0.103 55.092 54.840 0.247 0.000 0.806 190 L CB 0.703 42.885 42.059 0.204 0.000 1.175 190 L HN 0.402 nan 8.230 nan 0.000 0.431 191 T N 3.237 117.859 114.554 0.113 0.000 2.876 191 T HA 0.727 5.081 4.350 0.007 0.000 0.289 191 T C -0.362 174.342 174.700 0.007 0.000 1.014 191 T CA -0.612 61.505 62.100 0.029 0.000 0.986 191 T CB 1.192 70.058 68.868 -0.004 0.000 1.021 191 T HN 0.476 nan 8.240 nan 0.000 0.458 192 I N 1.749 122.306 120.570 -0.021 0.000 2.447 192 I HA 0.616 4.790 4.170 0.007 0.000 0.287 192 I C 0.270 176.349 176.117 -0.064 0.000 1.023 192 I CA -0.928 60.352 61.300 -0.034 0.000 1.083 192 I CB 2.018 40.004 38.000 -0.024 0.000 1.245 192 I HN 0.990 nan 8.210 nan 0.000 0.434 193 G N 7.199 115.943 108.800 -0.094 0.000 2.683 193 G HA2 0.715 4.679 3.960 0.007 0.000 0.299 193 G HA3 0.715 4.679 3.960 0.007 0.000 0.299 193 G C -0.934 173.835 174.900 -0.219 0.000 1.432 193 G CA -0.372 44.640 45.100 -0.147 0.000 0.978 193 G HN 0.466 nan 8.290 nan 0.000 0.513 194 I N 2.061 122.421 120.570 -0.349 0.000 2.321 194 I HA 0.497 4.671 4.170 0.007 0.000 0.291 194 I C 0.419 175.932 176.117 -1.007 0.000 0.998 194 I CA -0.225 60.732 61.300 -0.571 0.000 1.227 194 I CB 1.775 39.402 38.000 -0.621 0.000 1.368 194 I HN 0.461 nan 8.210 nan 0.000 0.466 195 S N 3.542 118.795 115.700 -0.744 0.000 2.806 195 S HA 0.968 5.442 4.470 0.007 0.000 0.306 195 S C -0.300 174.180 174.600 -0.201 0.000 1.167 195 S CA 0.181 57.968 58.200 -0.689 0.000 0.847 195 S CB 1.739 64.758 63.200 -0.301 0.000 1.216 195 S HN 1.124 nan 8.310 nan 0.000 0.532 196 G N 1.263 110.136 108.800 0.121 0.000 2.566 196 G HA2 -0.008 3.956 3.960 0.007 0.000 0.599 196 G HA3 -0.008 3.956 3.960 0.007 0.000 0.599 196 G C -3.287 171.814 174.900 0.335 0.000 1.292 196 G CA -0.453 44.754 45.100 0.178 0.000 0.922 196 G HN 0.676 nan 8.290 nan 0.000 0.514 197 P HA 0.333 nan 4.420 nan 0.000 0.274 197 P C 0.033 177.420 177.300 0.146 0.000 1.237 197 P CA -0.143 63.035 63.100 0.130 0.000 0.793 197 P CB 0.760 32.498 31.700 0.062 0.000 0.977 198 D N 0.885 121.305 120.400 0.033 0.000 2.182 198 D HA -0.158 4.486 4.640 0.007 0.000 0.201 198 D C 1.325 177.633 176.300 0.013 0.000 0.986 198 D CA 1.490 55.482 54.000 -0.014 0.000 0.847 198 D CB -0.530 40.206 40.800 -0.106 0.000 0.942 198 D HN 0.517 nan 8.370 nan 0.000 0.467 199 N N -0.460 118.244 118.700 0.007 0.000 2.383 199 N HA 0.081 4.825 4.740 0.007 0.000 0.192 199 N C 0.728 176.243 175.510 0.008 0.000 1.141 199 N CA 0.472 53.518 53.050 -0.006 0.000 0.851 199 N CB 0.430 38.909 38.487 -0.014 0.000 0.976 199 N HN 0.081 nan 8.380 nan 0.000 0.465 200 G N -1.275 107.548 108.800 0.039 0.000 5.515 200 G HA2 0.480 4.443 3.960 0.007 0.000 0.198 200 G HA3 0.480 4.443 3.960 0.007 0.000 0.198 200 G C -0.335 174.602 174.900 0.063 0.000 0.858 200 G CA -0.077 45.046 45.100 0.039 0.000 0.634 200 G HN 0.487 nan 8.290 nan 0.000 0.290 201 A N -0.134 122.746 122.820 0.100 0.000 2.406 201 A HA 0.718 5.042 4.320 0.007 0.000 0.243 201 A C -0.033 177.559 177.584 0.012 0.000 1.082 201 A CA 0.050 52.148 52.037 0.102 0.000 0.786 201 A CB 1.052 20.173 19.000 0.201 0.000 1.029 201 A HN 0.881 nan 8.150 nan 0.000 0.495 202 V N 0.824 120.708 119.914 -0.050 0.000 2.577 202 V HA 0.574 4.698 4.120 0.007 0.000 0.303 202 V C 0.385 176.414 176.094 -0.110 0.000 1.042 202 V CA -0.284 61.986 62.300 -0.049 0.000 0.872 202 V CB 1.513 33.321 31.823 -0.026 0.000 0.998 202 V HN 1.238 nan 8.190 nan 0.000 0.423 203 A N 4.694 127.470 122.820 -0.073 0.000 2.320 203 A HA 0.701 5.025 4.320 0.007 0.000 0.287 203 A C -0.404 177.145 177.584 -0.058 0.000 1.181 203 A CA -0.287 51.698 52.037 -0.087 0.000 0.831 203 A CB 0.658 19.633 19.000 -0.042 0.000 1.102 203 A HN 0.705 nan 8.150 nan 0.000 0.513 204 V N 4.442 124.314 119.914 -0.069 0.000 2.370 204 V HA 0.278 4.402 4.120 0.007 0.000 0.279 204 V C -0.446 175.631 176.094 -0.028 0.000 1.029 204 V CA -0.300 61.977 62.300 -0.039 0.000 0.870 204 V CB 0.927 32.729 31.823 -0.035 0.000 0.984 204 V HN 0.725 nan 8.190 nan 0.000 0.451 205 L N 6.322 127.539 121.223 -0.009 0.000 2.289 205 L HA 0.545 4.889 4.340 0.007 0.000 0.285 205 L C 0.156 177.045 176.870 0.033 0.000 1.049 205 L CA 0.209 55.054 54.840 0.008 0.000 0.804 205 L CB 1.170 43.230 42.059 0.002 0.000 1.195 205 L HN 0.533 nan 8.230 nan 0.000 0.428 206 K N 2.859 123.294 120.400 0.057 0.000 2.371 206 K HA 0.475 4.799 4.320 0.007 0.000 0.251 206 K C -1.680 175.020 176.600 0.168 0.000 0.934 206 K CA -0.778 55.563 56.287 0.090 0.000 0.798 206 K CB 2.501 35.037 32.500 0.060 0.000 1.204 206 K HN 0.399 nan 8.250 nan 0.000 0.427 207 Y N 2.684 123.001 120.300 0.027 0.000 2.338 207 Y HA 0.161 4.715 4.550 0.006 0.000 0.333 207 Y C -0.322 175.608 175.900 0.049 0.000 0.968 207 Y CA -0.463 57.656 58.100 0.032 0.000 1.123 207 Y CB 0.992 39.449 38.460 -0.004 0.000 1.165 207 Y HN 0.736 nan 8.280 nan 0.000 0.452 208 N N 4.002 122.534 118.700 -0.280 0.000 2.725 208 N HA -0.211 4.533 4.740 0.007 0.000 0.249 208 N C 0.874 176.387 175.510 0.005 0.000 1.103 208 N CA 1.618 54.586 53.050 -0.136 0.000 0.707 208 N CB -1.315 37.083 38.487 -0.148 0.000 1.043 208 N HN 1.335 nan 8.380 nan 0.000 0.553 209 G N -1.612 107.210 108.800 0.036 0.000 2.184 209 G HA2 -0.307 3.657 3.960 0.007 0.000 0.264 209 G HA3 -0.307 3.657 3.960 0.007 0.000 0.264 209 G C -0.023 174.915 174.900 0.064 0.000 0.975 209 G CA 0.498 45.629 45.100 0.052 0.000 0.642 209 G HN 0.414 nan 8.290 nan 0.000 0.536 210 I N 1.393 122.007 120.570 0.072 0.000 2.377 210 I HA 0.425 4.599 4.170 0.007 0.000 0.293 210 I C 1.147 177.309 176.117 0.075 0.000 0.987 210 I CA -1.751 59.592 61.300 0.072 0.000 1.185 210 I CB 1.271 39.317 38.000 0.076 0.000 1.341 210 I HN 0.011 nan 8.210 nan 0.000 0.455 211 I N 5.775 126.379 120.570 0.056 0.000 2.683 211 I HA -0.045 4.129 4.170 0.007 0.000 0.286 211 I C 1.296 177.437 176.117 0.041 0.000 1.175 211 I CA 0.536 61.863 61.300 0.045 0.000 1.429 211 I CB 0.594 38.613 38.000 0.032 0.000 1.371 211 I HN 0.743 nan 8.210 nan 0.000 0.569 212 T N -0.392 114.184 114.554 0.037 0.000 2.958 212 T HA 0.256 4.610 4.350 0.007 0.000 0.256 212 T C 0.118 174.815 174.700 -0.005 0.000 0.983 212 T CA -0.247 61.865 62.100 0.019 0.000 0.924 212 T CB 0.547 69.430 68.868 0.026 0.000 1.136 212 T HN 0.555 nan 8.240 nan 0.000 0.506 213 D N 0.665 121.064 120.400 -0.003 0.000 2.710 213 D HA 0.452 5.096 4.640 0.007 0.000 0.276 213 D C -1.478 174.816 176.300 -0.010 0.000 1.267 213 D CA -0.073 53.919 54.000 -0.014 0.000 0.772 213 D CB 2.061 42.844 40.800 -0.028 0.000 1.299 213 D HN 0.305 nan 8.370 nan 0.000 0.421 214 T N -1.181 113.366 114.554 -0.011 0.000 2.903 214 T HA 0.819 5.173 4.350 0.007 0.000 0.299 214 T C -0.514 174.184 174.700 -0.003 0.000 1.093 214 T CA -0.676 61.419 62.100 -0.009 0.000 1.002 214 T CB 1.071 69.936 68.868 -0.006 0.000 1.127 214 T HN 0.298 nan 8.240 nan 0.000 0.488 215 I N 1.257 121.832 120.570 0.008 0.000 2.478 215 I HA 0.463 4.637 4.170 0.007 0.000 0.287 215 I C -0.314 175.842 176.117 0.065 0.000 1.042 215 I CA -0.889 60.433 61.300 0.036 0.000 1.067 215 I CB 2.305 40.334 38.000 0.049 0.000 1.233 215 I HN 0.614 nan 8.210 nan 0.000 0.431 216 K N 3.508 123.959 120.400 0.085 0.000 2.118 216 K HA 0.386 4.710 4.320 0.007 0.000 0.267 216 K C 0.213 176.918 176.600 0.176 0.000 0.991 216 K CA -0.350 55.994 56.287 0.094 0.000 0.916 216 K CB 1.485 34.026 32.500 0.068 0.000 1.041 216 K HN 0.566 nan 8.250 nan 0.000 0.455 217 S N 3.086 118.848 115.700 0.102 0.000 2.626 217 S HA -0.080 4.394 4.470 0.007 0.000 0.303 217 S C 0.458 175.120 174.600 0.105 0.000 1.256 217 S CA 0.171 58.387 58.200 0.026 0.000 1.069 217 S CB 0.079 63.254 63.200 -0.041 0.000 0.807 217 S HN 0.701 nan 8.310 nan 0.000 0.500 218 W N 5.584 126.874 121.300 -0.017 0.000 3.177 218 W HA 0.489 5.153 4.660 0.007 0.000 0.309 218 W C 1.173 177.673 176.519 -0.031 0.000 1.224 218 W CA -0.551 56.778 57.345 -0.027 0.000 1.718 218 W CB 0.232 29.670 29.460 -0.037 0.000 1.078 218 W HN 0.478 nan 8.180 nan 0.000 0.618 219 R N 1.119 121.349 120.500 -0.449 0.000 2.476 219 R HA 0.087 4.431 4.340 0.007 0.000 0.276 219 R C 0.123 176.300 176.300 -0.205 0.000 0.941 219 R CA 0.110 56.023 56.100 -0.312 0.000 1.088 219 R CB -0.878 29.160 30.300 -0.436 0.000 1.216 219 R HN 0.197 nan 8.270 nan 0.000 0.533 220 N N 1.907 120.501 118.700 -0.176 0.000 2.735 220 N HA -0.211 4.533 4.740 0.007 0.000 0.248 220 N C -0.576 174.872 175.510 -0.103 0.000 1.083 220 N CA 0.816 53.805 53.050 -0.100 0.000 0.703 220 N CB -1.246 37.207 38.487 -0.057 0.000 1.005 220 N HN 0.233 nan 8.380 nan 0.000 0.550 221 N N 0.612 119.225 118.700 -0.144 0.000 2.751 221 N HA 0.266 5.010 4.740 0.007 0.000 0.234 221 N C -0.311 175.137 175.510 -0.103 0.000 1.403 221 N CA -0.368 52.612 53.050 -0.117 0.000 0.747 221 N CB -0.121 38.288 38.487 -0.128 0.000 1.326 221 N HN 0.288 nan 8.380 nan 0.000 0.532 222 I N 0.644 121.190 120.570 -0.041 0.000 7.179 222 I HA -0.321 3.853 4.170 0.007 0.000 0.126 222 I C -0.094 176.069 176.117 0.077 0.000 1.827 222 I CA -0.027 61.296 61.300 0.039 0.000 2.067 222 I CB -0.809 37.168 38.000 -0.039 0.000 3.592 222 I HN 0.346 nan 8.210 nan 0.000 0.178 223 L N 5.950 127.211 121.223 0.065 0.000 2.578 223 L HA 0.185 4.529 4.340 0.007 0.000 0.279 223 L C 0.864 177.824 176.870 0.150 0.000 1.227 223 L CA 1.048 55.884 54.840 -0.006 0.000 0.900 223 L CB 0.146 42.191 42.059 -0.024 0.000 1.144 223 L HN 0.547 nan 8.230 nan 0.000 0.496 224 R N 2.486 123.049 120.500 0.104 0.000 2.710 224 R HA 0.683 5.027 4.340 0.007 0.000 0.270 224 R C -0.963 175.413 176.300 0.126 0.000 1.021 224 R CA -0.725 55.477 56.100 0.169 0.000 0.889 224 R CB 1.442 31.873 30.300 0.219 0.000 1.243 224 R HN 0.556 nan 8.270 nan 0.000 0.464 225 T N -1.116 113.510 114.554 0.120 0.000 2.550 225 T HA 0.182 4.536 4.350 0.007 0.000 0.256 225 T C 0.499 175.253 174.700 0.090 0.000 0.866 225 T CA -0.337 61.819 62.100 0.092 0.000 1.163 225 T CB 1.443 70.342 68.868 0.053 0.000 1.460 225 T HN 0.649 nan 8.240 nan 0.000 0.498 226 Q N 0.101 119.928 119.800 0.044 0.000 2.079 226 Q HA -0.010 4.334 4.340 0.007 0.000 0.200 226 Q C -0.138 175.890 176.000 0.046 0.000 0.974 226 Q CA 1.220 57.044 55.803 0.035 0.000 0.840 226 Q CB 0.060 28.786 28.738 -0.019 0.000 0.898 226 Q HN 0.621 nan 8.270 nan 0.000 0.430 227 E N -0.009 120.185 120.200 -0.009 0.000 2.586 227 E HA -0.180 4.174 4.350 0.007 0.000 0.259 227 E C -0.455 176.056 176.600 -0.150 0.000 1.107 227 E CA 1.171 57.591 56.400 0.033 0.000 0.754 227 E CB -2.311 27.585 29.700 0.327 0.000 1.335 227 E HN 0.459 nan 8.360 nan 0.000 0.411 228 S N -1.717 113.642 115.700 -0.569 0.000 2.672 228 S HA 0.469 4.943 4.470 0.007 0.000 0.271 228 S C -0.383 173.786 174.600 -0.718 0.000 1.171 228 S CA -0.740 57.085 58.200 -0.625 0.000 0.817 228 S CB 1.697 65.055 63.200 0.264 0.000 1.150 228 S HN 0.226 nan 8.310 nan 0.000 0.478 229 E N 0.132 120.234 120.200 -0.162 0.000 2.392 229 E HA 0.417 4.771 4.350 0.007 0.000 0.264 229 E C 0.512 177.158 176.600 0.077 0.000 1.024 229 E CA -0.882 55.545 56.400 0.044 0.000 0.903 229 E CB -0.004 29.897 29.700 0.335 0.000 0.963 229 E HN 0.803 nan 8.360 nan 0.000 0.432 230 c N 1.798 120.445 118.600 0.079 0.000 2.633 230 c HA 0.717 5.291 4.570 0.007 0.000 0.345 230 c C 0.605 174.815 174.090 0.200 0.000 1.384 230 c CA -0.527 55.883 56.329 0.134 0.000 2.418 230 c CB -0.164 42.412 42.510 0.110 0.000 2.425 230 c HN 0.821 nan 8.230 nan 0.000 0.705 231 A N -0.253 122.713 122.820 0.243 0.000 2.331 231 A HA 0.662 4.986 4.320 0.007 0.000 0.320 231 A C -0.585 177.185 177.584 0.309 0.000 1.138 231 A CA -0.327 51.862 52.037 0.254 0.000 0.790 231 A CB 0.351 19.470 19.000 0.198 0.000 1.206 231 A HN 1.047 nan 8.150 nan 0.000 0.470 232 c N 1.977 120.722 118.600 0.241 0.000 2.351 232 c HA 0.734 5.308 4.570 0.007 0.000 0.326 232 c C -0.129 174.090 174.090 0.214 0.000 1.272 232 c CA -0.519 55.943 56.329 0.221 0.000 1.650 232 c CB 0.594 43.181 42.510 0.130 0.000 2.257 232 c HN 0.627 nan 8.230 nan 0.000 0.505 233 V N 3.750 123.829 119.914 0.276 0.000 2.569 233 V HA 0.471 4.595 4.120 0.007 0.000 0.301 233 V C 0.095 176.295 176.094 0.178 0.000 1.044 233 V CA -0.352 62.070 62.300 0.204 0.000 0.874 233 V CB 1.533 33.468 31.823 0.187 0.000 1.002 233 V HN 0.970 nan 8.190 nan 0.000 0.424 234 N N 3.709 122.468 118.700 0.099 0.000 2.758 234 N HA -0.182 4.562 4.740 0.007 0.000 0.248 234 N C 1.001 176.539 175.510 0.048 0.000 1.076 234 N CA 1.853 54.943 53.050 0.067 0.000 0.696 234 N CB -1.041 37.492 38.487 0.077 0.000 0.979 234 N HN 1.863 nan 8.380 nan 0.000 0.550 235 G N -2.751 106.065 108.800 0.028 0.000 2.179 235 G HA2 -0.250 3.714 3.960 0.007 0.000 0.260 235 G HA3 -0.250 3.714 3.960 0.007 0.000 0.260 235 G C 0.036 174.898 174.900 -0.063 0.000 0.977 235 G CA 0.525 45.615 45.100 -0.018 0.000 0.641 235 G HN 0.832 nan 8.290 nan 0.000 0.533 236 S N -0.787 114.881 115.700 -0.054 0.000 2.532 236 S HA 0.730 5.204 4.470 0.007 0.000 0.301 236 S C 0.003 174.419 174.600 -0.307 0.000 1.083 236 S CA -0.257 57.801 58.200 -0.237 0.000 1.025 236 S CB 2.353 65.362 63.200 -0.318 0.000 1.056 236 S HN 0.628 nan 8.310 nan 0.000 0.494 237 c N 2.129 120.454 118.600 -0.458 0.000 2.614 237 c HA 0.789 5.363 4.570 0.007 0.000 0.320 237 c C -0.964 172.817 174.090 -0.515 0.000 1.200 237 c CA -0.835 55.326 56.329 -0.280 0.000 1.700 237 c CB 0.119 42.593 42.510 -0.060 0.000 2.275 237 c HN 0.824 nan 8.230 nan 0.000 0.492 238 F N 0.568 120.586 119.950 0.114 0.000 2.556 238 F HA 0.678 5.210 4.527 0.007 0.000 0.314 238 F C 0.387 176.274 175.800 0.144 0.000 1.106 238 F CA -0.300 57.794 58.000 0.157 0.000 0.911 238 F CB 2.126 41.343 39.000 0.360 0.000 1.190 238 F HN 0.557 nan 8.300 nan 0.000 0.448 239 T N 3.137 117.835 114.554 0.239 0.000 2.812 239 T HA 0.740 5.094 4.350 0.007 0.000 0.294 239 T C -1.741 173.013 174.700 0.090 0.000 1.159 239 T CA -0.565 61.628 62.100 0.155 0.000 1.008 239 T CB 1.317 70.232 68.868 0.078 0.000 1.289 239 T HN 0.344 nan 8.240 nan 0.000 0.514 240 I N 2.572 123.189 120.570 0.078 0.000 2.545 240 I HA 0.506 4.680 4.170 0.007 0.000 0.292 240 I C -0.398 175.772 176.117 0.087 0.000 1.040 240 I CA -0.738 60.587 61.300 0.043 0.000 1.068 240 I CB 1.785 39.809 38.000 0.040 0.000 1.251 240 I HN 0.683 nan 8.210 nan 0.000 0.424 241 M N 4.013 123.692 119.600 0.130 0.000 2.530 241 M HA 0.506 4.990 4.480 0.007 0.000 0.307 241 M C -0.632 175.861 176.300 0.321 0.000 1.161 241 M CA -0.471 54.960 55.300 0.219 0.000 0.903 241 M CB 2.929 35.701 32.600 0.287 0.000 1.711 241 M HN 0.472 nan 8.290 nan 0.000 0.451 242 T N 0.507 115.195 114.554 0.223 0.000 2.893 242 T HA 0.540 4.894 4.350 0.007 0.000 0.291 242 T C -1.509 173.104 174.700 -0.146 0.000 1.028 242 T CA -0.606 61.588 62.100 0.156 0.000 0.995 242 T CB 1.848 70.832 68.868 0.194 0.000 1.051 242 T HN 0.540 nan 8.240 nan 0.000 0.470 243 D N 0.018 120.185 120.400 -0.389 0.000 2.990 243 D HA 0.636 5.280 4.640 0.007 0.000 0.227 243 D C -0.065 175.984 176.300 -0.418 0.000 1.249 243 D CA 0.426 54.065 54.000 -0.601 0.000 0.891 243 D CB 1.801 41.759 40.800 -1.402 0.000 1.647 243 D HN 0.972 nan 8.370 nan 0.000 0.530 244 G N 2.483 111.122 108.800 -0.269 0.000 2.343 244 G HA2 0.031 3.995 3.960 0.007 0.000 0.465 244 G HA3 0.031 3.995 3.960 0.007 0.000 0.465 244 G C -2.931 171.914 174.900 -0.090 0.000 1.282 244 G CA -1.013 43.975 45.100 -0.186 0.000 0.996 244 G HN 0.421 nan 8.290 nan 0.000 0.521 245 P HA 0.202 nan 4.420 nan 0.000 0.268 245 P C 1.049 178.378 177.300 0.048 0.000 1.208 245 P CA 0.708 63.766 63.100 -0.071 0.000 0.777 245 P CB 0.813 32.410 31.700 -0.171 0.000 0.875 246 S N 0.379 116.089 115.700 0.017 0.000 2.548 246 S HA -0.019 4.455 4.470 0.007 0.000 0.215 246 S C 0.835 175.366 174.600 -0.115 0.000 0.976 246 S CA 0.194 58.438 58.200 0.073 0.000 0.908 246 S CB -0.678 62.559 63.200 0.063 0.000 0.781 246 S HN 0.562 nan 8.310 nan 0.000 0.519 247 N N 0.493 119.062 118.700 -0.218 0.000 2.377 247 N HA 0.402 5.146 4.740 0.007 0.000 0.259 247 N C 0.144 175.321 175.510 -0.555 0.000 1.332 247 N CA 0.118 53.015 53.050 -0.255 0.000 0.877 247 N CB 0.592 39.010 38.487 -0.116 0.000 1.299 247 N HN 0.428 nan 8.380 nan 0.000 0.501 248 G N -0.385 107.825 108.800 -0.984 0.000 2.488 248 G HA2 0.297 4.261 3.960 0.007 0.000 0.301 248 G HA3 0.297 4.261 3.960 0.007 0.000 0.301 248 G C -1.860 172.142 174.900 -1.496 0.000 1.339 248 G CA -0.800 43.272 45.100 -1.713 0.000 0.803 248 G HN 0.206 nan 8.290 nan 0.000 0.482 249 Q N -0.067 118.845 119.800 -1.480 0.000 2.286 249 Q HA 0.540 4.884 4.340 0.007 0.000 0.290 249 Q C 0.258 176.126 176.000 -0.219 0.000 1.049 249 Q CA 1.193 56.644 55.803 -0.588 0.000 0.923 249 Q CB 0.693 29.280 28.738 -0.252 0.000 1.183 249 Q HN 1.119 nan 8.270 nan 0.000 0.383 250 A N 2.931 125.739 122.820 -0.019 0.000 2.548 250 A HA 0.817 5.141 4.320 0.007 0.000 0.262 250 A C -1.025 176.159 177.584 -0.667 0.000 1.271 250 A CA -0.337 51.572 52.037 -0.213 0.000 0.839 250 A CB 1.688 20.662 19.000 -0.043 0.000 1.381 250 A HN 0.636 nan 8.150 nan 0.000 0.468 251 S N -1.046 114.235 115.700 -0.699 0.000 2.502 251 S HA 0.732 5.206 4.470 0.007 0.000 0.304 251 S C -1.855 172.448 174.600 -0.494 0.000 1.097 251 S CA -0.343 57.523 58.200 -0.557 0.000 1.045 251 S CB 0.307 63.543 63.200 0.059 0.000 1.019 251 S HN 0.457 nan 8.310 nan 0.000 0.481 252 Y N 2.539 122.951 120.300 0.185 0.000 2.373 252 Y HA 0.583 5.137 4.550 0.006 0.000 0.336 252 Y C 0.062 175.937 175.900 -0.041 0.000 0.979 252 Y CA -1.005 57.141 58.100 0.076 0.000 1.080 252 Y CB 1.609 40.017 38.460 -0.086 0.000 1.190 252 Y HN 0.387 nan 8.280 nan 0.000 0.446 253 K N 3.838 124.280 120.400 0.070 0.000 2.371 253 K HA 0.633 4.957 4.320 0.007 0.000 0.251 253 K C -1.212 175.280 176.600 -0.179 0.000 0.934 253 K CA -0.769 55.419 56.287 -0.164 0.000 0.798 253 K CB 2.709 34.988 32.500 -0.369 0.000 1.204 253 K HN 0.593 nan 8.250 nan 0.000 0.427 254 I N 3.675 124.074 120.570 -0.286 0.000 2.396 254 I HA 0.303 4.477 4.170 0.007 0.000 0.292 254 I C -0.387 175.596 176.117 -0.224 0.000 0.999 254 I CA -0.724 60.378 61.300 -0.331 0.000 1.310 254 I CB 0.632 38.259 38.000 -0.621 0.000 1.404 254 I HN 0.270 nan 8.210 nan 0.000 0.496 255 L N 6.186 127.329 121.223 -0.134 0.000 2.346 255 L HA 0.528 4.872 4.340 0.007 0.000 0.276 255 L C -0.309 176.530 176.870 -0.053 0.000 1.006 255 L CA -0.754 54.029 54.840 -0.095 0.000 0.817 255 L CB 1.903 43.917 42.059 -0.075 0.000 1.272 255 L HN 0.545 nan 8.230 nan 0.000 0.421 256 K N 3.871 124.211 120.400 -0.100 0.000 2.235 256 K HA 0.701 5.025 4.320 0.007 0.000 0.266 256 K C -1.351 175.086 176.600 -0.271 0.000 0.980 256 K CA -0.430 55.699 56.287 -0.264 0.000 0.849 256 K CB 1.318 33.742 32.500 -0.127 0.000 1.098 256 K HN 0.531 nan 8.250 nan 0.000 0.445 257 I N 3.381 123.733 120.570 -0.364 0.000 2.498 257 I HA 0.263 4.437 4.170 0.007 0.000 0.290 257 I C -0.854 175.098 176.117 -0.274 0.000 1.032 257 I CA -0.666 60.486 61.300 -0.247 0.000 1.073 257 I CB 2.235 40.131 38.000 -0.174 0.000 1.251 257 I HN 0.590 nan 8.210 nan 0.000 0.426 258 E N 6.139 126.196 120.200 -0.238 0.000 2.216 258 E HA 0.332 4.686 4.350 0.007 0.000 0.260 258 E C -0.974 175.422 176.600 -0.339 0.000 0.880 258 E CA -0.857 55.390 56.400 -0.256 0.000 0.765 258 E CB 1.609 31.191 29.700 -0.197 0.000 1.174 258 E HN 0.392 nan 8.360 nan 0.000 0.417 259 K N 1.589 121.661 120.400 -0.548 0.000 3.071 259 K HA -0.297 4.027 4.320 0.007 0.000 0.262 259 K C 0.659 176.834 176.600 -0.710 0.000 0.977 259 K CA 0.664 56.294 56.287 -1.095 0.000 0.721 259 K CB -1.513 30.520 32.500 -0.777 0.000 1.293 259 K HN 1.112 nan 8.250 nan 0.000 0.475 260 G N 0.148 108.719 108.800 -0.383 0.000 2.179 260 G HA2 -0.369 3.595 3.960 0.007 0.000 0.260 260 G HA3 -0.369 3.595 3.960 0.007 0.000 0.260 260 G C -0.052 174.788 174.900 -0.099 0.000 0.977 260 G CA 0.762 45.797 45.100 -0.109 0.000 0.641 260 G HN 0.412 nan 8.290 nan 0.000 0.533 261 K N 0.700 121.013 120.400 -0.145 0.000 2.206 261 K HA 0.601 4.925 4.320 0.007 0.000 0.264 261 K C 0.424 176.956 176.600 -0.114 0.000 0.967 261 K CA -0.777 55.445 56.287 -0.109 0.000 0.844 261 K CB 1.522 33.956 32.500 -0.110 0.000 1.099 261 K HN 0.009 nan 8.250 nan 0.000 0.441 262 V N 4.362 124.220 119.914 -0.093 0.000 2.479 262 V HA -0.014 4.110 4.120 0.007 0.000 0.281 262 V C 1.311 177.347 176.094 -0.097 0.000 1.031 262 V CA 0.403 62.643 62.300 -0.100 0.000 1.038 262 V CB 0.668 32.439 31.823 -0.087 0.000 0.981 262 V HN 1.065 nan 8.190 nan 0.000 0.478 263 T N 1.189 115.679 114.554 -0.107 0.000 3.001 263 T HA 0.291 4.645 4.350 0.007 0.000 0.251 263 T C 0.364 175.021 174.700 -0.071 0.000 1.040 263 T CA -0.073 61.975 62.100 -0.087 0.000 0.985 263 T CB 0.379 69.192 68.868 -0.092 0.000 1.011 263 T HN 0.514 nan 8.240 nan 0.000 0.509 264 K N 0.815 121.168 120.400 -0.077 0.000 2.578 264 K HA 0.504 4.828 4.320 0.007 0.000 0.269 264 K C -1.764 174.785 176.600 -0.084 0.000 0.941 264 K CA -0.446 55.803 56.287 -0.063 0.000 0.847 264 K CB 2.127 34.611 32.500 -0.026 0.000 1.397 264 K HN 0.272 nan 8.250 nan 0.000 0.422 265 S N 2.541 118.181 115.700 -0.100 0.000 2.579 265 S HA 0.749 5.223 4.470 0.007 0.000 0.272 265 S C -1.244 173.273 174.600 -0.138 0.000 1.141 265 S CA -0.849 57.266 58.200 -0.140 0.000 0.843 265 S CB 1.618 64.704 63.200 -0.190 0.000 1.122 265 S HN 0.608 nan 8.310 nan 0.000 0.468 266 I N 0.602 121.072 120.570 -0.166 0.000 2.752 266 I HA 0.470 4.644 4.170 0.007 0.000 0.295 266 I C -1.079 174.924 176.117 -0.191 0.000 1.219 266 I CA -0.465 60.758 61.300 -0.129 0.000 1.030 266 I CB 2.111 40.096 38.000 -0.025 0.000 1.259 266 I HN 0.980 nan 8.210 nan 0.000 0.423 267 E N 6.973 127.075 120.200 -0.163 0.000 2.259 267 E HA 0.378 4.732 4.350 0.007 0.000 0.281 267 E C -1.150 175.368 176.600 -0.137 0.000 1.027 267 E CA -0.637 55.660 56.400 -0.172 0.000 0.838 267 E CB 1.037 30.647 29.700 -0.150 0.000 1.066 267 E HN 0.525 nan 8.360 nan 0.000 0.401 268 L N 4.243 125.323 121.223 -0.238 0.000 2.455 268 L HA 0.065 4.409 4.340 0.007 0.000 0.272 268 L C 0.436 177.290 176.870 -0.028 0.000 1.174 268 L CA -0.131 54.506 54.840 -0.338 0.000 0.869 268 L CB 0.057 41.853 42.059 -0.438 0.000 1.130 268 L HN 0.561 nan 8.230 nan 0.000 0.474 269 N N 3.135 121.893 118.700 0.098 0.000 2.719 269 N HA 0.364 5.108 4.740 0.007 0.000 0.243 269 N C -0.401 175.172 175.510 0.105 0.000 1.104 269 N CA -0.111 53.015 53.050 0.126 0.000 0.981 269 N CB 0.688 39.264 38.487 0.149 0.000 1.290 269 N HN 0.659 nan 8.380 nan 0.000 0.513 270 A N 3.907 126.815 122.820 0.147 0.000 3.308 270 A HA 0.350 4.674 4.320 0.007 0.000 0.275 270 A C -2.560 175.290 177.584 0.444 0.000 0.950 270 A CA -1.023 51.108 52.037 0.157 0.000 0.987 270 A CB 0.225 19.262 19.000 0.061 0.000 1.146 270 A HN 0.462 nan 8.150 nan 0.000 0.488 271 P HA 0.087 nan 4.420 nan 0.000 0.268 271 P C 0.334 177.943 177.300 0.514 0.000 1.205 271 P CA 0.678 64.023 63.100 0.408 0.000 0.771 271 P CB 0.765 32.630 31.700 0.274 0.000 0.858 272 N N -0.252 118.791 118.700 0.573 0.000 2.965 272 N HA -0.205 4.539 4.740 0.007 0.000 0.232 272 N C -0.915 174.846 175.510 0.419 0.000 0.913 272 N CA 1.258 54.554 53.050 0.410 0.000 0.981 272 N CB -1.806 36.772 38.487 0.152 0.000 1.077 272 N HN 0.378 nan 8.380 nan 0.000 0.589 273 Y N 0.214 120.788 120.300 0.455 0.000 2.432 273 Y HA 0.578 5.132 4.550 0.006 0.000 0.322 273 Y C 0.760 176.938 175.900 0.463 0.000 1.246 273 Y CA -0.338 57.993 58.100 0.385 0.000 1.268 273 Y CB 1.127 39.726 38.460 0.232 0.000 1.276 273 Y HN 0.056 nan 8.280 nan 0.000 0.499 274 H N 1.536 120.714 119.070 0.180 0.000 2.934 274 H HA 0.300 4.860 4.556 0.006 0.000 0.340 274 H C -2.004 173.081 175.328 -0.405 0.000 1.008 274 H CA -0.656 55.427 56.048 0.059 0.000 1.317 274 H CB 0.987 30.938 29.762 0.315 0.000 1.670 274 H HN 0.678 nan 8.280 nan 0.000 0.516 275 Y N 2.986 122.782 120.300 -0.840 0.000 2.328 275 Y HA 0.319 4.873 4.550 0.006 0.000 0.336 275 Y C -0.035 175.678 175.900 -0.312 0.000 0.960 275 Y CA -0.477 57.296 58.100 -0.545 0.000 1.134 275 Y CB 1.705 39.772 38.460 -0.656 0.000 1.166 275 Y HN 0.517 nan 8.280 nan 0.000 0.464 276 E N 1.587 121.783 120.200 -0.006 0.000 2.383 276 E HA 0.306 4.660 4.350 0.007 0.000 0.275 276 E C -1.004 175.642 176.600 0.077 0.000 0.918 276 E CA -1.110 55.327 56.400 0.061 0.000 0.764 276 E CB 2.103 31.856 29.700 0.088 0.000 1.252 276 E HN 0.608 nan 8.360 nan 0.000 0.449 277 E N 0.085 120.341 120.200 0.093 0.000 2.252 277 E HA -0.214 4.140 4.350 0.007 0.000 0.218 277 E C -0.858 175.787 176.600 0.075 0.000 1.253 277 E CA 0.006 56.451 56.400 0.076 0.000 0.705 277 E CB -1.590 28.118 29.700 0.014 0.000 1.172 277 E HN 0.368 nan 8.360 nan 0.000 0.369 278 c N 1.089 119.751 118.600 0.104 0.000 2.653 278 c HA 0.174 4.748 4.570 0.007 0.000 0.421 278 c C 1.204 175.372 174.090 0.130 0.000 1.334 278 c CA -0.227 56.179 56.329 0.128 0.000 1.885 278 c CB 0.561 43.160 42.510 0.149 0.000 2.645 278 c HN 0.365 nan 8.230 nan 0.000 0.601 279 S N 2.101 117.891 115.700 0.150 0.000 2.423 279 S HA 0.360 4.834 4.470 0.007 0.000 0.317 279 S C -0.388 174.327 174.600 0.192 0.000 1.065 279 S CA -0.396 57.908 58.200 0.173 0.000 1.111 279 S CB 0.195 63.503 63.200 0.179 0.000 0.968 279 S HN 0.827 nan 8.310 nan 0.000 0.474 280 c N 4.262 122.975 118.600 0.189 0.000 2.379 280 c HA 0.772 5.346 4.570 0.007 0.000 0.323 280 c C -0.458 173.752 174.090 0.201 0.000 1.262 280 c CA -1.036 55.369 56.329 0.127 0.000 1.581 280 c CB -0.503 42.086 42.510 0.132 0.000 2.221 280 c HN 0.916 nan 8.230 nan 0.000 0.497 281 Y N 1.842 122.195 120.300 0.089 0.000 2.545 281 Y HA 0.827 5.381 4.550 0.006 0.000 0.348 281 Y C -3.021 172.897 175.900 0.031 0.000 1.002 281 Y CA -3.383 54.787 58.100 0.117 0.000 1.039 281 Y CB 0.732 39.326 38.460 0.224 0.000 1.271 281 Y HN 0.416 nan 8.280 nan 0.000 0.467 282 P HA 0.248 nan 4.420 nan 0.000 0.282 282 P C -1.261 176.117 177.300 0.129 0.000 1.249 282 P CA 0.093 63.224 63.100 0.052 0.000 0.806 282 P CB 1.779 33.535 31.700 0.093 0.000 0.984 283 D N 1.306 121.706 120.400 -0.001 0.000 2.688 283 D HA 0.134 4.778 4.640 0.007 0.000 0.210 283 D C -0.668 175.600 176.300 -0.053 0.000 1.333 283 D CA 0.043 54.053 54.000 0.017 0.000 0.920 283 D CB 0.331 41.171 40.800 0.067 0.000 1.554 283 D HN 0.393 nan 8.370 nan 0.000 0.579 284 T N 2.589 117.122 114.554 -0.035 0.000 3.882 284 T HA -0.059 4.295 4.350 0.007 0.000 0.366 284 T C 1.075 175.744 174.700 -0.052 0.000 0.760 284 T CA 1.693 63.769 62.100 -0.041 0.000 1.931 284 T CB -1.674 67.164 68.868 -0.049 0.000 1.807 284 T HN 1.318 nan 8.240 nan 0.000 0.790 285 G N -0.459 108.313 108.800 -0.046 0.000 2.179 285 G HA2 -0.299 3.665 3.960 0.007 0.000 0.260 285 G HA3 -0.299 3.665 3.960 0.007 0.000 0.260 285 G C 0.024 174.861 174.900 -0.106 0.000 0.977 285 G CA 0.928 45.999 45.100 -0.048 0.000 0.641 285 G HN 0.796 nan 8.290 nan 0.000 0.533 286 K N -1.209 119.092 120.400 -0.166 0.000 2.349 286 K HA 0.802 5.126 4.320 0.007 0.000 0.243 286 K C -0.628 175.723 176.600 -0.414 0.000 1.058 286 K CA -0.883 55.230 56.287 -0.291 0.000 0.871 286 K CB 2.545 34.900 32.500 -0.241 0.000 1.337 286 K HN 0.084 nan 8.250 nan 0.000 0.469 287 V N 1.428 120.925 119.914 -0.694 0.000 2.735 287 V HA 0.444 4.568 4.120 0.007 0.000 0.310 287 V C -1.039 174.568 176.094 -0.811 0.000 1.061 287 V CA -0.865 60.947 62.300 -0.814 0.000 0.913 287 V CB 1.669 32.812 31.823 -1.134 0.000 1.005 287 V HN 0.687 nan 8.190 nan 0.000 0.428 288 M N 4.713 123.856 119.600 -0.763 0.000 2.311 288 M HA 0.689 5.173 4.480 0.007 0.000 0.325 288 M C -1.220 174.822 176.300 -0.430 0.000 1.061 288 M CA 0.024 54.960 55.300 -0.606 0.000 0.957 288 M CB 1.243 33.376 32.600 -0.779 0.000 1.646 288 M HN 0.685 nan 8.290 nan 0.000 0.434 289 c N 3.803 122.381 118.600 -0.036 0.000 2.408 289 c HA 0.883 5.457 4.570 0.007 0.000 0.321 289 c C -0.726 173.533 174.090 0.282 0.000 1.245 289 c CA -1.023 55.383 56.329 0.127 0.000 1.523 289 c CB 1.368 43.996 42.510 0.196 0.000 2.178 289 c HN 0.692 nan 8.230 nan 0.000 0.488 290 V N 2.538 122.607 119.914 0.259 0.000 2.487 290 V HA 0.618 4.742 4.120 0.007 0.000 0.298 290 V C 0.012 176.205 176.094 0.165 0.000 1.028 290 V CA -0.152 62.306 62.300 0.263 0.000 0.860 290 V CB 1.237 33.217 31.823 0.261 0.000 0.991 290 V HN 1.148 nan 8.190 nan 0.000 0.427 291 c N 3.355 122.018 118.600 0.105 0.000 3.205 291 c HA 0.740 5.314 4.570 0.007 0.000 0.372 291 c C 0.007 174.083 174.090 -0.023 0.000 1.892 291 c CA -1.041 55.324 56.329 0.059 0.000 1.516 291 c CB 1.937 44.527 42.510 0.135 0.000 2.371 291 c HN 0.917 nan 8.230 nan 0.000 0.468 292 R N 1.196 121.683 120.500 -0.022 0.000 2.437 292 R HA 0.397 4.741 4.340 0.007 0.000 0.310 292 R C -1.638 174.678 176.300 0.026 0.000 0.955 292 R CA -0.044 56.056 56.100 0.001 0.000 0.851 292 R CB 0.938 31.252 30.300 0.023 0.000 1.161 292 R HN 0.841 nan 8.270 nan 0.000 0.446 293 D N 3.288 123.725 120.400 0.061 0.000 2.396 293 D HA 0.061 4.705 4.640 0.007 0.000 0.225 293 D C -0.115 176.323 176.300 0.230 0.000 1.121 293 D CA -0.166 53.956 54.000 0.203 0.000 0.853 293 D CB 1.198 42.125 40.800 0.213 0.000 1.043 293 D HN 0.619 nan 8.370 nan 0.000 0.500 294 N N 3.149 122.063 118.700 0.356 0.000 2.353 294 N HA 0.014 4.758 4.740 0.007 0.000 0.185 294 N C 0.874 176.383 175.510 -0.002 0.000 1.098 294 N CA 0.066 53.206 53.050 0.149 0.000 0.872 294 N CB 0.122 38.734 38.487 0.209 0.000 0.970 294 N HN 0.511 nan 8.380 nan 0.000 0.467 295 W N 0.901 121.959 121.300 -0.404 0.000 2.560 295 W HA 0.124 4.788 4.660 0.007 0.000 0.303 295 W C 0.678 177.091 176.519 -0.177 0.000 1.151 295 W CA 1.790 58.854 57.345 -0.468 0.000 1.426 295 W CB -0.470 28.511 29.460 -0.798 0.000 1.135 295 W HN 0.312 nan 8.180 nan 0.000 0.522 296 H N -2.312 116.651 119.070 -0.179 0.000 3.377 296 H HA 0.453 5.013 4.556 0.007 0.000 0.243 296 H C -0.135 174.986 175.328 -0.346 0.000 1.264 296 H CA -0.140 55.679 56.048 -0.380 0.000 1.021 296 H CB -0.488 28.808 29.762 -0.777 0.000 2.781 296 H HN 0.096 nan 8.280 nan 0.000 0.643 297 G N 0.468 109.263 108.800 -0.009 0.000 2.687 297 G HA2 0.349 4.313 3.960 0.007 0.000 0.301 297 G HA3 0.349 4.313 3.960 0.007 0.000 0.301 297 G C 0.385 175.248 174.900 -0.060 0.000 1.416 297 G CA -0.417 44.624 45.100 -0.099 0.000 1.005 297 G HN 0.249 nan 8.290 nan 0.000 0.509 298 S N 0.765 116.369 115.700 -0.160 0.000 2.524 298 S HA 0.088 4.562 4.470 0.007 0.000 0.215 298 S C 0.799 175.360 174.600 -0.066 0.000 0.986 298 S CA -0.358 57.752 58.200 -0.150 0.000 0.911 298 S CB -0.131 62.893 63.200 -0.293 0.000 0.805 298 S HN 0.682 nan 8.310 nan 0.000 0.501 299 N N 1.842 120.538 118.700 -0.007 0.000 2.458 299 N HA 0.307 5.051 4.740 0.007 0.000 0.271 299 N C -0.744 174.860 175.510 0.158 0.000 1.210 299 N CA -0.773 52.358 53.050 0.135 0.000 0.978 299 N CB 0.510 39.110 38.487 0.189 0.000 1.206 299 N HN 0.098 nan 8.380 nan 0.000 0.536 300 R N -0.048 120.508 120.500 0.093 0.000 2.368 300 R HA 0.422 4.766 4.340 0.007 0.000 0.302 300 R C -2.137 174.028 176.300 -0.224 0.000 1.002 300 R CA -1.578 54.509 56.100 -0.023 0.000 0.929 300 R CB 1.334 31.619 30.300 -0.025 0.000 1.073 300 R HN 0.559 nan 8.270 nan 0.000 0.464 301 P HA 0.111 nan 4.420 nan 0.000 0.277 301 P C -0.829 176.292 177.300 -0.298 0.000 1.240 301 P CA -0.186 62.242 63.100 -1.120 0.000 0.798 301 P CB 0.734 31.492 31.700 -1.571 0.000 0.979 302 W N 1.087 122.318 121.300 -0.115 0.000 3.031 302 W HA 0.676 5.340 4.660 0.006 0.000 0.337 302 W C -2.388 174.317 176.519 0.311 0.000 1.187 302 W CA -1.307 56.139 57.345 0.168 0.000 1.166 302 W CB 1.156 30.743 29.460 0.211 0.000 1.437 302 W HN 0.223 nan 8.180 nan 0.000 0.551 303 V N 2.803 123.076 119.914 0.599 0.000 2.733 303 V HA 0.595 4.719 4.120 0.007 0.000 0.306 303 V C -0.732 175.666 176.094 0.508 0.000 1.084 303 V CA -0.355 62.187 62.300 0.402 0.000 0.905 303 V CB 1.832 33.634 31.823 -0.036 0.000 1.010 303 V HN 0.780 nan 8.190 nan 0.000 0.424 304 S N 6.374 122.404 115.700 0.550 0.000 2.566 304 S HA 0.986 5.460 4.470 0.007 0.000 0.298 304 S C -0.897 173.869 174.600 0.277 0.000 1.083 304 S CA -0.607 57.727 58.200 0.223 0.000 0.978 304 S CB 1.892 65.183 63.200 0.152 0.000 1.073 304 S HN 1.557 nan 8.310 nan 0.000 0.491 305 F N -1.107 118.844 119.950 0.002 0.000 2.693 305 F HA 0.723 5.254 4.527 0.007 0.000 0.309 305 F C -0.913 174.806 175.800 -0.135 0.000 1.129 305 F CA -1.183 56.805 58.000 -0.021 0.000 0.948 305 F CB 0.304 39.304 39.000 -0.000 0.000 1.315 305 F HN 0.620 nan 8.300 nan 0.000 0.447 309 N N 1.321 120.102 118.700 0.135 0.000 2.398 309 N HA 0.151 4.895 4.740 0.007 0.000 0.188 309 N C 0.340 175.914 175.510 0.106 0.000 1.122 309 N CA 0.465 53.580 53.050 0.109 0.000 0.866 309 N CB 0.265 38.789 38.487 0.062 0.000 0.970 309 N HN 0.266 nan 8.380 nan 0.000 0.462 310 L N -0.902 120.406 121.223 0.142 0.000 4.560 310 L HA -0.228 4.116 4.340 0.007 0.000 0.415 310 L C -1.076 175.873 176.870 0.132 0.000 1.123 310 L CA 0.287 55.187 54.840 0.100 0.000 0.991 310 L CB -1.813 40.255 42.059 0.016 0.000 2.127 310 L HN 0.257 nan 8.230 nan 0.000 0.765 311 D N 1.289 121.749 120.400 0.100 0.000 2.401 311 D HA 0.341 4.985 4.640 0.007 0.000 0.254 311 D C 0.082 176.456 176.300 0.122 0.000 1.192 311 D CA 0.531 54.550 54.000 0.031 0.000 0.885 311 D CB 0.502 41.304 40.800 0.004 0.000 1.147 311 D HN 0.359 nan 8.370 nan 0.000 0.478 312 Y N -0.718 119.624 120.300 0.070 0.000 2.602 312 Y HA 0.598 5.152 4.550 0.007 0.000 0.342 312 Y C -0.548 175.414 175.900 0.103 0.000 1.029 312 Y CA -1.182 56.989 58.100 0.119 0.000 1.080 312 Y CB 1.288 39.786 38.460 0.063 0.000 1.284 312 Y HN 0.154 nan 8.280 nan 0.000 0.485 313 Q N 2.556 122.604 119.800 0.413 0.000 2.397 313 Q HA 0.727 5.071 4.340 0.007 0.000 0.275 313 Q C -1.227 174.936 176.000 0.272 0.000 1.090 313 Q CA -1.132 54.876 55.803 0.341 0.000 0.809 313 Q CB 3.482 32.475 28.738 0.425 0.000 1.362 313 Q HN 0.844 nan 8.270 nan 0.000 0.431 314 I N -2.599 117.933 120.570 -0.064 0.000 2.828 314 I HA 1.003 5.177 4.170 0.007 0.000 0.302 314 I C -0.313 175.313 176.117 -0.819 0.000 1.101 314 I CA -0.819 60.174 61.300 -0.513 0.000 1.031 314 I CB 2.475 40.235 38.000 -0.400 0.000 1.231 314 I HN 0.682 nan 8.210 nan 0.000 0.427 315 G N 2.106 110.168 108.800 -1.230 0.000 2.430 315 G HA2 0.517 4.481 3.960 0.007 0.000 0.300 315 G HA3 0.517 4.481 3.960 0.007 0.000 0.300 315 G C -2.498 171.963 174.900 -0.732 0.000 1.330 315 G CA -0.620 44.043 45.100 -0.729 0.000 0.813 315 G HN 0.567 nan 8.290 nan 0.000 0.487 316 Y N -0.501 119.601 120.300 -0.330 0.000 2.509 316 Y HA 0.609 5.163 4.550 0.007 0.000 0.341 316 Y C 0.918 176.801 175.900 -0.029 0.000 1.038 316 Y CA -0.812 57.176 58.100 -0.187 0.000 1.089 316 Y CB 1.826 40.151 38.460 -0.225 0.000 1.241 316 Y HN 0.418 nan 8.280 nan 0.000 0.468 317 I N 2.248 122.842 120.570 0.040 0.000 2.668 317 I HA -0.137 4.037 4.170 0.007 0.000 0.285 317 I C 0.422 176.477 176.117 -0.103 0.000 1.168 317 I CA 0.281 61.428 61.300 -0.255 0.000 1.424 317 I CB 0.433 38.268 38.000 -0.274 0.000 1.377 317 I HN 0.816 nan 8.210 nan 0.000 0.560 318 c N 3.445 121.956 118.600 -0.149 0.000 2.495 318 c HA -0.040 4.534 4.570 0.007 0.000 0.275 318 c C 1.750 175.795 174.090 -0.075 0.000 1.392 318 c CA -0.031 56.258 56.329 -0.066 0.000 1.766 318 c CB -0.808 41.673 42.510 -0.049 0.000 1.933 318 c HN 0.863 nan 8.230 nan 0.000 0.519 319 S N 0.964 116.595 115.700 -0.115 0.000 2.558 319 S HA 0.224 4.698 4.470 0.007 0.000 0.293 319 S C 1.338 175.768 174.600 -0.282 0.000 1.292 319 S CA 0.530 58.629 58.200 -0.168 0.000 1.063 319 S CB 0.609 63.703 63.200 -0.177 0.000 0.831 319 S HN 0.621 nan 8.310 nan 0.000 0.499 320 G N 3.119 111.690 108.800 -0.383 0.000 2.848 320 G HA2 0.086 4.050 3.960 0.007 0.000 0.208 320 G HA3 0.086 4.050 3.960 0.007 0.000 0.208 320 G C 0.215 174.491 174.900 -1.041 0.000 1.152 320 G CA -0.053 44.563 45.100 -0.806 0.000 0.789 320 G HN 0.654 nan 8.290 nan 0.000 0.531 321 V N 2.474 122.040 119.914 -0.581 0.000 2.287 321 V HA 0.238 4.362 4.120 0.007 0.000 0.246 321 V C -0.119 175.748 176.094 -0.377 0.000 1.165 321 V CA -0.734 61.305 62.300 -0.435 0.000 1.088 321 V CB -1.098 30.540 31.823 -0.308 0.000 1.242 321 V HN 0.191 nan 8.190 nan 0.000 0.497 322 F N 1.884 121.774 119.950 -0.100 0.000 2.529 322 F HA 0.364 4.895 4.527 0.007 0.000 0.365 322 F C 1.611 177.342 175.800 -0.116 0.000 1.102 322 F CA 0.276 58.219 58.000 -0.096 0.000 1.271 322 F CB 0.881 39.835 39.000 -0.077 0.000 1.120 322 F HN 0.452 nan 8.300 nan 0.000 0.579 323 G N 0.877 109.726 108.800 0.082 0.000 2.796 323 G HA2 -0.051 3.913 3.960 0.007 0.000 0.210 323 G HA3 -0.051 3.913 3.960 0.007 0.000 0.210 323 G C 0.148 175.032 174.900 -0.028 0.000 1.146 323 G CA 0.001 45.078 45.100 -0.039 0.000 0.779 323 G HN 0.514 nan 8.290 nan 0.000 0.535 324 D N 0.147 120.559 120.400 0.020 0.000 2.433 324 D HA 0.204 4.848 4.640 0.007 0.000 0.255 324 D C -0.572 175.745 176.300 0.028 0.000 1.226 324 D CA -0.472 53.539 54.000 0.018 0.000 1.015 324 D CB 0.747 41.559 40.800 0.021 0.000 1.091 324 D HN 0.069 nan 8.370 nan 0.000 0.527 325 N N 0.627 119.357 118.700 0.050 0.000 2.500 325 N HA 0.257 5.001 4.740 0.007 0.000 0.291 325 N C -2.951 172.603 175.510 0.073 0.000 1.092 325 N CA -1.327 51.762 53.050 0.066 0.000 0.890 325 N CB 2.494 41.042 38.487 0.102 0.000 1.466 325 N HN 0.128 nan 8.380 nan 0.000 0.507 326 P HA 0.334 nan 4.420 nan 0.000 0.277 326 P C -0.944 176.356 177.300 -0.001 0.000 1.271 326 P CA -0.111 63.008 63.100 0.032 0.000 0.795 326 P CB 1.324 33.038 31.700 0.024 0.000 1.101 327 R N -1.942 118.549 120.500 -0.014 0.000 2.728 327 R HA 0.615 4.959 4.340 0.007 0.000 0.274 327 R C -3.082 173.185 176.300 -0.056 0.000 1.030 327 R CA -1.950 54.114 56.100 -0.060 0.000 0.876 327 R CB 0.196 30.498 30.300 0.003 0.000 1.259 327 R HN 0.143 nan 8.270 nan 0.000 0.468 328 P HA 0.143 nan 4.420 nan 0.000 0.277 328 P C -0.831 176.536 177.300 0.112 0.000 1.271 328 P CA -0.567 62.505 63.100 -0.045 0.000 0.795 328 P CB 0.381 31.992 31.700 -0.148 0.000 1.101 329 N N 0.503 119.266 118.700 0.106 0.000 2.381 329 N HA 0.017 4.761 4.740 0.007 0.000 0.241 329 N C -0.085 175.564 175.510 0.232 0.000 1.279 329 N CA 0.326 53.454 53.050 0.129 0.000 0.896 329 N CB -0.330 38.201 38.487 0.073 0.000 1.118 329 N HN 0.365 nan 8.380 nan 0.000 0.438 330 D N -0.251 120.222 120.400 0.122 0.000 2.472 330 D HA 0.354 4.998 4.640 0.007 0.000 0.237 330 D C 0.906 177.207 176.300 0.001 0.000 1.141 330 D CA 0.616 54.596 54.000 -0.034 0.000 0.875 330 D CB 0.708 41.452 40.800 -0.093 0.000 1.192 330 D HN 0.598 nan 8.370 nan 0.000 0.450 331 G N 0.279 109.009 108.800 -0.117 0.000 2.635 331 G HA2 0.260 4.224 3.960 0.007 0.000 0.194 331 G HA3 0.260 4.224 3.960 0.007 0.000 0.194 331 G C -1.044 173.819 174.900 -0.062 0.000 1.198 331 G CA -0.554 44.549 45.100 0.006 0.000 0.972 331 G HN 0.348 nan 8.290 nan 0.000 0.520 332 T N 1.072 115.655 114.554 0.049 0.000 2.794 332 T HA 0.550 4.904 4.350 0.007 0.000 0.296 332 T C 0.811 175.581 174.700 0.118 0.000 0.949 332 T CA 0.533 62.647 62.100 0.023 0.000 1.101 332 T CB 0.968 69.845 68.868 0.015 0.000 0.905 332 T HN 0.864 nan 8.240 nan 0.000 0.516 340 P HA 0.316 nan 4.420 nan 0.000 0.271 340 P C -0.062 176.790 177.300 -0.746 0.000 1.220 340 P CA -0.026 62.252 63.100 -1.369 0.000 0.768 340 P CB 1.419 32.368 31.700 -1.252 0.000 0.848 341 V N 4.029 123.622 119.914 -0.534 0.000 2.372 341 V HA -0.009 4.115 4.120 0.007 0.000 0.261 341 V C 2.029 177.875 176.094 -0.414 0.000 1.055 341 V CA 0.519 62.564 62.300 -0.425 0.000 0.930 341 V CB 0.106 31.668 31.823 -0.436 0.000 1.031 341 V HN 0.697 nan 8.190 nan 0.000 0.479 342 S N 2.930 118.396 115.700 -0.391 0.000 2.402 342 S HA -0.092 4.382 4.470 0.007 0.000 0.229 342 S C 1.327 175.778 174.600 -0.249 0.000 1.021 342 S CA 0.882 58.884 58.200 -0.330 0.000 0.974 342 S CB -0.150 62.866 63.200 -0.306 0.000 0.800 342 S HN 0.658 nan 8.310 nan 0.000 0.484 343 S N 2.457 117.999 115.700 -0.263 0.000 2.546 343 S HA 0.103 4.577 4.470 0.007 0.000 0.290 343 S C 0.487 174.958 174.600 -0.215 0.000 1.262 343 S CA -0.110 57.959 58.200 -0.218 0.000 1.083 343 S CB -0.885 62.179 63.200 -0.227 0.000 0.859 343 S HN 0.565 nan 8.310 nan 0.000 0.495 344 N N 2.547 121.163 118.700 -0.140 0.000 2.714 344 N HA -0.171 4.573 4.740 0.007 0.000 0.250 344 N C 0.854 176.304 175.510 -0.101 0.000 1.117 344 N CA 0.845 53.832 53.050 -0.104 0.000 0.719 344 N CB -1.442 36.983 38.487 -0.104 0.000 1.081 344 N HN 0.785 nan 8.380 nan 0.000 0.557 345 G N -0.280 108.455 108.800 -0.110 0.000 2.430 345 G HA2 0.233 4.196 3.960 0.007 0.000 0.216 345 G HA3 0.233 4.196 3.960 0.007 0.000 0.216 345 G C 0.769 175.658 174.900 -0.019 0.000 1.146 345 G CA 0.824 45.870 45.100 -0.090 0.000 0.793 345 G HN 0.607 nan 8.290 nan 0.000 0.537 346 A N -0.052 122.767 122.820 -0.001 0.000 2.466 346 A HA 0.454 4.778 4.320 0.007 0.000 0.238 346 A C 0.855 178.459 177.584 0.033 0.000 1.074 346 A CA 0.240 52.297 52.037 0.033 0.000 0.774 346 A CB -0.025 18.997 19.000 0.038 0.000 1.015 346 A HN 0.536 nan 8.150 nan 0.000 0.498 347 N N -1.430 117.299 118.700 0.049 0.000 6.832 347 N HA -0.002 4.742 4.740 0.007 0.000 0.417 347 N C -0.144 175.411 175.510 0.076 0.000 0.938 347 N CA 2.117 55.206 53.050 0.064 0.000 1.317 347 N CB -1.076 37.445 38.487 0.057 0.000 0.820 347 N HN 2.285 nan 8.380 nan 0.000 0.305 348 G N -0.915 107.941 108.800 0.094 0.000 2.327 348 G HA2 0.510 4.474 3.960 0.007 0.000 0.291 348 G HA3 0.510 4.474 3.960 0.007 0.000 0.291 348 G C -1.591 173.387 174.900 0.129 0.000 1.290 348 G CA -0.080 45.078 45.100 0.096 0.000 0.857 348 G HN 0.853 nan 8.290 nan 0.000 0.520 349 I N -0.119 120.512 120.570 0.101 0.000 2.752 349 I HA 0.509 4.683 4.170 0.007 0.000 0.295 349 I C -0.166 175.902 176.117 -0.082 0.000 1.219 349 I CA -0.975 60.392 61.300 0.112 0.000 1.030 349 I CB 2.105 40.224 38.000 0.199 0.000 1.259 349 I HN 0.683 nan 8.210 nan 0.000 0.423 350 K N 4.548 124.661 120.400 -0.478 0.000 2.448 350 K HA 0.495 4.819 4.320 0.007 0.000 0.278 350 K C -0.288 176.214 176.600 -0.163 0.000 1.009 350 K CA 0.486 56.486 56.287 -0.479 0.000 0.995 350 K CB 0.706 32.617 32.500 -0.982 0.000 0.917 350 K HN 0.817 nan 8.250 nan 0.000 0.481 351 G N 2.328 111.099 108.800 -0.047 0.000 2.706 351 G HA2 0.628 4.592 3.960 0.007 0.000 0.307 351 G HA3 0.628 4.592 3.960 0.007 0.000 0.307 351 G C -1.650 173.307 174.900 0.095 0.000 1.307 351 G CA -0.798 44.326 45.100 0.041 0.000 0.790 351 G HN 0.649 nan 8.290 nan 0.000 0.503 352 F N -1.755 118.138 119.950 -0.096 0.000 2.741 352 F HA 0.893 5.424 4.527 0.007 0.000 0.313 352 F C -0.691 175.035 175.800 -0.123 0.000 1.153 352 F CA -1.294 56.625 58.000 -0.135 0.000 0.931 352 F CB 1.624 40.468 39.000 -0.259 0.000 1.335 352 F HN 0.621 nan 8.300 nan 0.000 0.460 353 S N 0.280 115.895 115.700 -0.142 0.000 2.565 353 S HA 0.688 5.162 4.470 0.007 0.000 0.269 353 S C -1.929 172.694 174.600 0.039 0.000 1.153 353 S CA -0.699 57.452 58.200 -0.083 0.000 0.835 353 S CB 1.585 64.853 63.200 0.113 0.000 1.122 353 S HN 0.573 nan 8.310 nan 0.000 0.462 354 F N 1.643 121.845 119.950 0.421 0.000 2.449 354 F HA 0.522 5.053 4.527 0.007 0.000 0.342 354 F C 0.530 176.506 175.800 0.293 0.000 1.127 354 F CA -0.727 57.438 58.000 0.275 0.000 0.975 354 F CB 1.324 40.486 39.000 0.270 0.000 1.146 354 F HN 0.327 nan 8.300 nan 0.000 0.444 355 R N 3.261 123.842 120.500 0.136 0.000 2.308 355 R HA 0.326 4.670 4.340 0.007 0.000 0.305 355 R C -1.856 174.382 176.300 -0.102 0.000 1.053 355 R CA -0.272 55.686 56.100 -0.235 0.000 0.957 355 R CB 0.503 30.120 30.300 -1.138 0.000 1.022 355 R HN 0.655 nan 8.270 nan 0.000 0.461 356 Y N 5.351 125.727 120.300 0.127 0.000 2.426 356 Y HA 0.185 4.739 4.550 0.007 0.000 0.325 356 Y C 0.186 176.153 175.900 0.111 0.000 0.989 356 Y CA -0.376 57.818 58.100 0.156 0.000 1.284 356 Y CB 1.039 39.678 38.460 0.298 0.000 1.104 356 Y HN 0.896 nan 8.280 nan 0.000 0.481 357 D N 0.629 121.087 120.400 0.096 0.000 3.798 357 D HA -0.346 4.298 4.640 0.007 0.000 0.150 357 D C 0.165 176.474 176.300 0.015 0.000 0.953 357 D CA 1.444 55.479 54.000 0.058 0.000 1.089 357 D CB -0.432 40.448 40.800 0.134 0.000 0.535 357 D HN 0.580 nan 8.370 nan 0.000 0.563 358 N N 1.113 119.859 118.700 0.077 0.000 2.336 358 N HA 0.337 5.081 4.740 0.007 0.000 0.189 358 N C 0.573 176.153 175.510 0.116 0.000 1.113 358 N CA 0.744 53.857 53.050 0.105 0.000 0.858 358 N CB 0.667 39.206 38.487 0.086 0.000 0.970 358 N HN 0.402 nan 8.380 nan 0.000 0.471 359 G N -0.591 108.267 108.800 0.096 0.000 2.511 359 G HA2 0.603 4.567 3.960 0.007 0.000 0.316 359 G HA3 0.603 4.567 3.960 0.007 0.000 0.316 359 G C -1.206 173.750 174.900 0.094 0.000 1.210 359 G CA -0.385 44.649 45.100 -0.109 0.000 0.969 359 G HN 0.038 nan 8.290 nan 0.000 0.492 360 V N -0.439 119.408 119.914 -0.112 0.000 2.851 360 V HA 0.570 4.694 4.120 0.007 0.000 0.307 360 V C -1.841 174.437 176.094 0.307 0.000 1.129 360 V CA -1.091 61.391 62.300 0.302 0.000 0.932 360 V CB 1.919 33.966 31.823 0.373 0.000 1.024 360 V HN 0.760 nan 8.190 nan 0.000 0.426 361 W N 6.401 128.081 121.300 0.633 0.000 2.332 361 W HA 0.665 5.329 4.660 0.007 0.000 0.306 361 W C -0.040 176.591 176.519 0.187 0.000 1.149 361 W CA -0.290 57.380 57.345 0.542 0.000 1.271 361 W CB 1.294 31.219 29.460 0.774 0.000 1.243 361 W HN 0.393 nan 8.180 nan 0.000 0.459 362 I N 4.092 124.787 120.570 0.209 0.000 2.339 362 I HA 0.404 4.578 4.170 0.007 0.000 0.290 362 I C 0.857 176.754 176.117 -0.367 0.000 0.994 362 I CA -0.593 60.618 61.300 -0.148 0.000 1.191 362 I CB 1.055 38.949 38.000 -0.178 0.000 1.343 362 I HN 0.446 nan 8.210 nan 0.000 0.458 363 G N 6.264 114.579 108.800 -0.808 0.000 2.332 363 G HA2 0.716 4.680 3.960 0.007 0.000 0.310 363 G HA3 0.716 4.680 3.960 0.007 0.000 0.310 363 G C -0.621 173.773 174.900 -0.842 0.000 1.123 363 G CA -0.480 44.079 45.100 -0.902 0.000 0.873 363 G HN 0.767 nan 8.290 nan 0.000 0.460 364 R N 0.117 119.938 120.500 -1.132 0.000 2.734 364 R HA 0.663 5.007 4.340 0.007 0.000 0.271 364 R C -0.027 175.799 176.300 -0.790 0.000 1.021 364 R CA -0.799 54.863 56.100 -0.731 0.000 0.893 364 R CB 0.459 30.518 30.300 -0.401 0.000 1.244 364 R HN 0.554 nan 8.270 nan 0.000 0.464 365 T N -0.829 113.577 114.554 -0.247 0.000 2.795 365 T HA 0.132 4.486 4.350 0.007 0.000 0.314 365 T C 0.653 175.293 174.700 -0.099 0.000 1.069 365 T CA -0.333 61.746 62.100 -0.035 0.000 1.071 365 T CB 0.860 69.793 68.868 0.109 0.000 0.988 365 T HN 0.712 nan 8.240 nan 0.000 0.543 366 K N 0.278 120.666 120.400 -0.020 0.000 2.211 366 K HA 0.107 4.431 4.320 0.007 0.000 0.201 366 K C 1.393 177.990 176.600 -0.006 0.000 1.052 366 K CA 0.220 56.489 56.287 -0.030 0.000 0.973 366 K CB 0.074 32.572 32.500 -0.004 0.000 0.766 366 K HN 0.589 nan 8.250 nan 0.000 0.466 367 S N 0.755 116.469 115.700 0.023 0.000 2.565 367 S HA 0.014 4.488 4.470 0.007 0.000 0.276 367 S C 1.163 175.786 174.600 0.038 0.000 1.326 367 S CA -0.427 57.792 58.200 0.032 0.000 1.045 367 S CB 1.135 64.367 63.200 0.053 0.000 0.918 367 S HN 0.374 nan 8.310 nan 0.000 0.505 368 T N 0.683 115.258 114.554 0.035 0.000 3.088 368 T HA 0.040 4.394 4.350 0.007 0.000 0.259 368 T C 1.370 176.096 174.700 0.043 0.000 1.122 368 T CA 0.830 62.952 62.100 0.037 0.000 1.095 368 T CB -0.212 68.676 68.868 0.033 0.000 0.930 368 T HN 0.603 nan 8.240 nan 0.000 0.508 369 S N 0.480 116.213 115.700 0.056 0.000 2.619 369 S HA 0.337 4.811 4.470 0.007 0.000 0.238 369 S C 0.838 175.495 174.600 0.095 0.000 1.068 369 S CA 0.011 58.248 58.200 0.062 0.000 0.926 369 S CB 0.180 63.411 63.200 0.052 0.000 0.864 369 S HN 0.659 nan 8.310 nan 0.000 0.493 370 S N 0.880 116.656 115.700 0.126 0.000 2.671 370 S HA 0.606 5.080 4.470 0.007 0.000 0.299 370 S C -0.769 173.970 174.600 0.233 0.000 1.116 370 S CA -1.088 57.230 58.200 0.198 0.000 0.912 370 S CB 1.315 64.684 63.200 0.283 0.000 1.130 370 S HN 0.257 nan 8.310 nan 0.000 0.501 371 R N 1.502 122.186 120.500 0.307 0.000 3.710 371 R HA 0.401 4.745 4.340 0.007 0.000 0.201 371 R C -0.658 175.900 176.300 0.429 0.000 1.641 371 R CA -0.027 56.269 56.100 0.328 0.000 1.390 371 R CB -0.246 30.229 30.300 0.291 0.000 1.341 371 R HN 0.530 nan 8.270 nan 0.000 0.728 372 S N 0.400 116.273 115.700 0.289 0.000 2.538 372 S HA 0.709 5.183 4.470 0.007 0.000 0.288 372 S C 0.001 174.682 174.600 0.135 0.000 1.108 372 S CA -0.409 57.892 58.200 0.168 0.000 0.971 372 S CB 2.202 65.386 63.200 -0.027 0.000 1.041 372 S HN 0.788 nan 8.310 nan 0.000 0.483 373 G N 1.317 110.199 108.800 0.137 0.000 2.846 373 G HA2 0.004 3.968 3.960 0.007 0.000 0.660 373 G HA3 0.004 3.968 3.960 0.007 0.000 0.660 373 G C -1.176 173.904 174.900 0.300 0.000 1.464 373 G CA -0.445 44.752 45.100 0.162 0.000 0.891 373 G HN 0.854 nan 8.290 nan 0.000 0.552 374 F N 0.674 120.681 119.950 0.095 0.000 2.650 374 F HA 0.627 5.158 4.527 0.007 0.000 0.310 374 F C -0.412 175.423 175.800 0.059 0.000 1.112 374 F CA 0.034 58.086 58.000 0.087 0.000 0.986 374 F CB 1.877 40.969 39.000 0.153 0.000 1.285 374 F HN 1.039 nan 8.300 nan 0.000 0.440 375 E N 4.870 124.818 120.200 -0.419 0.000 2.392 375 E HA 0.509 4.863 4.350 0.007 0.000 0.279 375 E C -1.928 174.454 176.600 -0.363 0.000 0.964 375 E CA -1.190 55.087 56.400 -0.204 0.000 0.777 375 E CB 2.344 31.957 29.700 -0.144 0.000 1.249 375 E HN 0.372 nan 8.360 nan 0.000 0.449 376 M N 2.444 121.979 119.600 -0.107 0.000 2.268 376 M HA 0.501 4.985 4.480 0.007 0.000 0.344 376 M C -0.689 175.745 176.300 0.222 0.000 1.106 376 M CA -0.660 54.630 55.300 -0.017 0.000 1.010 376 M CB 0.828 33.423 32.600 -0.009 0.000 1.649 376 M HN 0.612 nan 8.290 nan 0.000 0.443 377 I N 2.323 122.991 120.570 0.163 0.000 2.436 377 I HA 0.338 4.512 4.170 0.007 0.000 0.289 377 I C -0.935 175.171 176.117 -0.018 0.000 1.010 377 I CA -0.593 60.691 61.300 -0.028 0.000 1.098 377 I CB 2.218 39.962 38.000 -0.426 0.000 1.266 377 I HN 0.719 nan 8.210 nan 0.000 0.434 378 W N 7.646 128.628 121.300 -0.528 0.000 2.316 378 W HA 0.299 4.963 4.660 0.006 0.000 0.308 378 W C -1.194 175.106 176.519 -0.365 0.000 1.106 378 W CA -0.286 56.486 57.345 -0.956 0.000 1.262 378 W CB 1.243 29.824 29.460 -1.465 0.000 1.233 378 W HN 0.469 nan 8.180 nan 0.000 0.447 379 D N 9.089 128.926 120.400 -0.938 0.000 2.453 379 D HA 0.209 4.853 4.640 0.007 0.000 0.238 379 D C -1.419 174.153 176.300 -1.212 0.000 1.088 379 D CA -2.477 51.060 54.000 -0.772 0.000 0.854 379 D CB 2.009 42.590 40.800 -0.365 0.000 1.076 379 D HN 0.165 nan 8.370 nan 0.000 0.533 380 P HA -0.057 nan 4.420 nan 0.000 0.230 380 P C 0.273 177.322 177.300 -0.419 0.000 1.158 380 P CA 0.659 63.193 63.100 -0.944 0.000 0.769 380 P CB 0.266 31.749 31.700 -0.362 0.000 0.807 381 N N -1.698 116.812 118.700 -0.316 0.000 2.241 381 N HA 0.104 4.848 4.740 0.007 0.000 0.238 381 N C 1.389 176.841 175.510 -0.097 0.000 1.244 381 N CA -0.131 52.836 53.050 -0.139 0.000 0.880 381 N CB -1.005 37.428 38.487 -0.091 0.000 1.179 381 N HN -0.084 nan 8.380 nan 0.000 0.513 382 G N -0.815 107.894 108.800 -0.152 0.000 2.650 382 G HA2 -0.147 3.817 3.960 0.007 0.000 0.214 382 G HA3 -0.147 3.817 3.960 0.007 0.000 0.214 382 G C 0.714 175.620 174.900 0.009 0.000 1.136 382 G CA -0.192 44.849 45.100 -0.098 0.000 0.789 382 G HN 0.376 nan 8.290 nan 0.000 0.536 383 W N 1.975 123.219 121.300 -0.093 0.000 2.388 383 W HA -0.116 4.548 4.660 0.006 0.000 0.294 383 W C 1.957 178.479 176.519 0.004 0.000 1.212 383 W CA 1.990 59.306 57.345 -0.049 0.000 1.271 383 W CB 0.119 29.535 29.460 -0.073 0.000 1.126 383 W HN 0.309 nan 8.180 nan 0.000 0.535 384 T N -2.900 111.735 114.554 0.134 0.000 2.975 384 T HA 0.133 4.487 4.350 0.007 0.000 0.261 384 T C 0.074 174.797 174.700 0.038 0.000 0.984 384 T CA -0.116 62.042 62.100 0.097 0.000 0.911 384 T CB 0.467 69.430 68.868 0.158 0.000 1.127 384 T HN -0.236 nan 8.240 nan 0.000 0.514 385 E N 2.142 122.345 120.200 0.005 0.000 2.207 385 E HA 0.403 4.757 4.350 0.007 0.000 0.270 385 E C 0.357 176.927 176.600 -0.050 0.000 0.927 385 E CA -0.418 55.970 56.400 -0.021 0.000 0.799 385 E CB 1.777 31.459 29.700 -0.029 0.000 1.172 385 E HN 0.321 nan 8.360 nan 0.000 0.404 386 T N -2.744 111.781 114.554 -0.048 0.000 3.086 386 T HA 0.038 4.392 4.350 0.007 0.000 0.250 386 T C 0.272 174.920 174.700 -0.086 0.000 1.074 386 T CA -0.361 61.702 62.100 -0.062 0.000 0.988 386 T CB -0.453 68.393 68.868 -0.037 0.000 0.988 386 T HN 0.424 nan 8.240 nan 0.000 0.530 387 D N 1.671 122.020 120.400 -0.086 0.000 2.361 387 D HA 0.219 4.863 4.640 0.007 0.000 0.239 387 D C 1.043 177.265 176.300 -0.131 0.000 1.200 387 D CA -0.203 53.740 54.000 -0.095 0.000 0.915 387 D CB 0.721 41.471 40.800 -0.082 0.000 1.170 387 D HN 0.167 nan 8.370 nan 0.000 0.444 388 S N -1.053 114.573 115.700 -0.124 0.000 2.572 388 S HA 0.169 4.643 4.470 0.007 0.000 0.228 388 S C 0.121 174.699 174.600 -0.037 0.000 0.963 388 S CA -0.786 57.340 58.200 -0.124 0.000 0.939 388 S CB -0.332 62.789 63.200 -0.131 0.000 0.804 388 S HN 0.329 nan 8.310 nan 0.000 0.480 389 S N 2.389 118.042 115.700 -0.079 0.000 2.565 389 S HA 0.685 5.159 4.470 0.007 0.000 0.276 389 S C -0.375 174.187 174.600 -0.062 0.000 1.326 389 S CA -0.625 57.495 58.200 -0.133 0.000 1.045 389 S CB 0.186 63.292 63.200 -0.155 0.000 0.918 389 S HN 0.614 nan 8.310 nan 0.000 0.505 390 F N -1.049 118.801 119.950 -0.167 0.000 2.685 390 F HA 0.690 5.221 4.527 0.007 0.000 0.315 390 F C 0.644 176.353 175.800 -0.151 0.000 1.126 390 F CA -0.964 56.909 58.000 -0.213 0.000 0.950 390 F CB 0.941 39.815 39.000 -0.210 0.000 1.360 390 F HN 0.452 nan 8.300 nan 0.000 0.469 391 S N -0.647 115.081 115.700 0.046 0.000 2.539 391 S HA 0.530 5.004 4.470 0.007 0.000 0.226 391 S C -0.052 174.660 174.600 0.185 0.000 1.054 391 S CA 0.367 58.587 58.200 0.033 0.000 0.910 391 S CB 0.260 63.493 63.200 0.055 0.000 0.818 391 S HN 0.521 nan 8.310 nan 0.000 0.490 395 Q N 3.552 123.533 119.800 0.301 0.000 2.327 395 Q HA 0.265 4.609 4.340 0.007 0.000 0.270 395 Q C -1.242 174.904 176.000 0.243 0.000 1.022 395 Q CA -0.818 55.171 55.803 0.309 0.000 0.773 395 Q CB 1.550 30.537 28.738 0.415 0.000 1.251 395 Q HN 0.510 nan 8.270 nan 0.000 0.457 396 D N 4.257 124.801 120.400 0.240 0.000 2.389 396 D HA 0.101 4.745 4.640 0.007 0.000 0.247 396 D C 0.667 177.166 176.300 0.331 0.000 1.128 396 D CA 0.123 54.260 54.000 0.229 0.000 0.884 396 D CB 1.193 42.114 40.800 0.202 0.000 1.194 396 D HN 0.528 nan 8.370 nan 0.000 0.441 397 I N 0.594 121.365 120.570 0.336 0.000 3.873 397 I HA 0.063 4.237 4.170 0.007 0.000 0.284 397 I C 0.322 176.744 176.117 0.508 0.000 1.186 397 I CA 0.493 62.068 61.300 0.460 0.000 1.362 397 I CB 0.349 38.572 38.000 0.372 0.000 1.432 397 I HN 0.068 nan 8.210 nan 0.000 0.454 398 V N 1.515 121.652 119.914 0.372 0.000 2.686 398 V HA 0.678 4.802 4.120 0.007 0.000 0.306 398 V C 0.060 176.246 176.094 0.153 0.000 1.065 398 V CA -1.151 61.310 62.300 0.267 0.000 0.894 398 V CB 1.843 33.849 31.823 0.306 0.000 1.004 398 V HN 0.255 nan 8.190 nan 0.000 0.424 399 A N 3.481 126.334 122.820 0.055 0.000 2.425 399 A HA 0.446 4.770 4.320 0.007 0.000 0.242 399 A C 1.202 178.783 177.584 -0.006 0.000 1.077 399 A CA 0.028 52.071 52.037 0.009 0.000 0.781 399 A CB 0.089 19.061 19.000 -0.048 0.000 1.020 399 A HN 1.021 nan 8.150 nan 0.000 0.494 400 I N 1.104 121.663 120.570 -0.018 0.000 2.567 400 I HA -0.183 3.991 4.170 0.007 0.000 0.257 400 I C 2.150 178.190 176.117 -0.128 0.000 1.184 400 I CA 1.923 63.196 61.300 -0.045 0.000 1.451 400 I CB 0.040 38.022 38.000 -0.031 0.000 1.089 400 I HN 0.834 nan 8.210 nan 0.000 0.441 401 T N -2.677 111.793 114.554 -0.139 0.000 3.148 401 T HA 0.080 4.434 4.350 0.007 0.000 0.253 401 T C 0.454 174.965 174.700 -0.316 0.000 1.134 401 T CA -0.092 61.880 62.100 -0.213 0.000 1.051 401 T CB -0.341 68.442 68.868 -0.142 0.000 0.959 401 T HN 0.200 nan 8.240 nan 0.000 0.525 402 D N 0.100 120.339 120.400 -0.268 0.000 2.457 402 D HA 0.281 4.925 4.640 0.007 0.000 0.240 402 D C -0.858 175.309 176.300 -0.220 0.000 1.041 402 D CA -0.685 53.155 54.000 -0.267 0.000 0.861 402 D CB 1.441 42.200 40.800 -0.069 0.000 1.394 402 D HN 0.355 nan 8.370 nan 0.000 0.473 403 W N 1.370 122.719 121.300 0.082 0.000 2.190 403 W HA 0.178 4.843 4.660 0.008 0.000 0.330 403 W C 1.420 178.021 176.519 0.137 0.000 1.299 403 W CA -0.255 57.148 57.345 0.096 0.000 1.215 403 W CB 0.742 30.244 29.460 0.071 0.000 1.147 403 W HN 0.296 nan 8.180 nan 0.000 0.563 404 S N 1.901 117.866 115.700 0.442 0.000 3.831 404 S HA 0.983 5.457 4.470 0.007 0.000 0.222 404 S C 0.226 175.033 174.600 0.345 0.000 1.036 404 S CA -0.124 58.294 58.200 0.363 0.000 1.519 404 S CB 1.277 64.712 63.200 0.390 0.000 1.039 404 S HN 0.972 nan 8.310 nan 0.000 0.690 405 G N -0.895 108.118 108.800 0.354 0.000 2.367 405 G HA2 0.333 4.297 3.960 0.007 0.000 0.272 405 G HA3 0.333 4.297 3.960 0.007 0.000 0.272 405 G C -1.699 173.495 174.900 0.490 0.000 1.271 405 G CA -0.818 44.499 45.100 0.362 0.000 0.893 405 G HN 0.546 nan 8.290 nan 0.000 0.485 406 Y N 1.323 121.808 120.300 0.308 0.000 2.709 406 Y HA 0.447 5.001 4.550 0.007 0.000 0.348 406 Y C 1.396 177.460 175.900 0.274 0.000 1.267 406 Y CA -0.018 58.292 58.100 0.350 0.000 1.486 406 Y CB 0.747 39.499 38.460 0.487 0.000 1.356 406 Y HN 0.872 nan 8.280 nan 0.000 0.639 407 S N -0.179 115.594 115.700 0.121 0.000 2.588 407 S HA 0.950 5.424 4.470 0.007 0.000 0.275 407 S C -0.499 173.645 174.600 -0.760 0.000 1.130 407 S CA -0.396 57.556 58.200 -0.414 0.000 0.855 407 S CB 2.253 65.470 63.200 0.029 0.000 1.116 407 S HN 1.029 nan 8.310 nan 0.000 0.472 408 G N 0.445 108.320 108.800 -1.542 0.000 2.698 408 G HA2 0.599 4.563 3.960 0.007 0.000 0.293 408 G HA3 0.599 4.563 3.960 0.007 0.000 0.293 408 G C -0.788 173.543 174.900 -0.949 0.000 1.437 408 G CA -0.368 44.165 45.100 -0.944 0.000 0.852 408 G HN 1.333 nan 8.290 nan 0.000 0.499 409 S N -0.709 114.751 115.700 -0.400 0.000 2.601 409 S HA 0.831 5.305 4.470 0.007 0.000 0.271 409 S C -0.402 174.407 174.600 0.348 0.000 1.305 409 S CA -0.417 57.660 58.200 -0.204 0.000 1.022 409 S CB 0.877 64.002 63.200 -0.125 0.000 0.940 409 S HN 1.541 nan 8.310 nan 0.000 0.525 410 F N -0.281 119.816 119.950 0.246 0.000 2.626 410 F HA 0.816 5.348 4.527 0.007 0.000 0.311 410 F C -0.415 175.537 175.800 0.254 0.000 1.088 410 F CA -1.255 56.932 58.000 0.311 0.000 0.949 410 F CB 0.566 39.788 39.000 0.370 0.000 1.322 410 F HN 0.593 nan 8.300 nan 0.000 0.461 411 V N 0.021 120.121 119.914 0.310 0.000 5.546 411 V HA 0.741 4.865 4.120 0.007 0.000 0.279 411 V C 0.534 176.722 176.094 0.156 0.000 1.521 411 V CA 0.067 62.434 62.300 0.112 0.000 0.732 411 V CB 0.509 32.422 31.823 0.150 0.000 1.397 411 V HN 1.860 nan 8.190 nan 0.000 0.420 412 L N -1.804 119.460 121.223 0.068 0.000 2.057 412 L HA -0.201 4.143 4.340 0.007 0.000 0.489 412 L C 1.520 178.411 176.870 0.035 0.000 0.713 412 L CA 3.205 58.075 54.840 0.051 0.000 3.232 412 L CB -1.953 40.139 42.059 0.056 0.000 0.661 412 L HN 1.276 nan 8.230 nan 0.000 0.772 413 T N -2.474 112.097 114.554 0.028 0.000 3.051 413 T HA 0.487 4.841 4.350 0.007 0.000 0.255 413 T C 1.841 176.547 174.700 0.010 0.000 1.085 413 T CA 1.229 63.338 62.100 0.015 0.000 1.109 413 T CB 0.243 69.110 68.868 -0.002 0.000 0.921 413 T HN 1.990 nan 8.240 nan 0.000 0.488 414 G N 1.373 110.180 108.800 0.013 0.000 2.179 414 G HA2 -0.218 3.746 3.960 0.007 0.000 0.260 414 G HA3 -0.218 3.746 3.960 0.007 0.000 0.260 414 G C 0.033 174.933 174.900 0.000 0.000 0.977 414 G CA 0.386 45.491 45.100 0.009 0.000 0.641 414 G HN 0.643 nan 8.290 nan 0.000 0.533 415 L N 0.555 121.775 121.223 -0.006 0.000 2.479 415 L HA 0.450 4.794 4.340 0.007 0.000 0.249 415 L C 1.422 178.285 176.870 -0.012 0.000 1.178 415 L CA -0.015 54.816 54.840 -0.015 0.000 0.811 415 L CB 0.353 42.395 42.059 -0.029 0.000 1.187 415 L HN 0.249 nan 8.230 nan 0.000 0.480 416 D N -1.133 119.257 120.400 -0.016 0.000 2.368 416 D HA 0.083 4.727 4.640 0.007 0.000 0.218 416 D C -0.106 176.185 176.300 -0.016 0.000 1.112 416 D CA -0.238 53.755 54.000 -0.012 0.000 0.834 416 D CB -0.169 40.624 40.800 -0.011 0.000 0.953 416 D HN 0.471 nan 8.370 nan 0.000 0.505 417 c N -2.065 116.521 118.600 -0.023 0.000 3.154 417 c HA 0.786 5.360 4.570 0.007 0.000 0.312 417 c C -0.190 173.877 174.090 -0.037 0.000 1.349 417 c CA -1.367 54.944 56.329 -0.030 0.000 1.518 417 c CB 0.705 43.192 42.510 -0.039 0.000 1.934 417 c HN 0.145 nan 8.230 nan 0.000 0.462 418 M N 2.518 122.091 119.600 -0.044 0.000 2.105 418 M HA 0.374 4.858 4.480 0.007 0.000 0.350 418 M C 0.275 176.511 176.300 -0.106 0.000 1.308 418 M CA -0.101 55.170 55.300 -0.048 0.000 1.108 418 M CB -0.024 32.562 32.600 -0.024 0.000 1.622 418 M HN 0.834 nan 8.290 nan 0.000 0.468 419 R N 7.642 128.074 120.500 -0.114 0.000 2.267 419 R HA 0.453 4.797 4.340 0.007 0.000 0.319 419 R C -2.565 173.573 176.300 -0.270 0.000 1.067 419 R CA -1.378 54.610 56.100 -0.186 0.000 0.936 419 R CB 0.505 30.705 30.300 -0.166 0.000 1.006 419 R HN 0.411 nan 8.270 nan 0.000 0.452 420 P HA 0.197 nan 4.420 nan 0.000 0.285 420 P C -0.890 176.209 177.300 -0.334 0.000 1.259 420 P CA -0.424 62.303 63.100 -0.622 0.000 0.794 420 P CB 1.225 32.190 31.700 -1.226 0.000 0.940 421 c N 3.296 121.688 118.600 -0.347 0.000 3.154 421 c HA 0.848 5.422 4.570 0.007 0.000 0.312 421 c C -0.379 173.524 174.090 -0.311 0.000 1.349 421 c CA -0.414 55.621 56.329 -0.490 0.000 1.518 421 c CB 1.299 42.841 42.510 -1.613 0.000 1.934 421 c HN 0.721 nan 8.230 nan 0.000 0.462 422 F N -0.335 119.407 119.950 -0.346 0.000 2.645 422 F HA 0.868 5.399 4.527 0.006 0.000 0.310 422 F C -1.279 174.615 175.800 0.156 0.000 1.102 422 F CA -1.102 56.675 58.000 -0.371 0.000 0.952 422 F CB 0.925 39.292 39.000 -1.056 0.000 1.326 422 F HN 0.837 nan 8.300 nan 0.000 0.456 423 W N 1.387 122.857 121.300 0.283 0.000 2.799 423 W HA 0.863 5.528 4.660 0.007 0.000 0.349 423 W C -2.222 174.435 176.519 0.231 0.000 1.100 423 W CA -1.591 55.883 57.345 0.216 0.000 1.174 423 W CB 0.996 30.582 29.460 0.210 0.000 1.427 423 W HN 0.531 nan 8.180 nan 0.000 0.547 424 V N 1.301 121.494 119.914 0.465 0.000 2.638 424 V HA 0.208 4.332 4.120 0.007 0.000 0.306 424 V C -0.227 176.144 176.094 0.461 0.000 1.052 424 V CA -0.868 61.598 62.300 0.277 0.000 0.885 424 V CB 1.630 33.400 31.823 -0.088 0.000 0.999 424 V HN 0.638 nan 8.190 nan 0.000 0.424 425 E N 4.468 124.988 120.200 0.533 0.000 2.229 425 E HA 0.462 4.816 4.350 0.007 0.000 0.283 425 E C -1.323 175.447 176.600 0.284 0.000 1.030 425 E CA -0.550 56.083 56.400 0.389 0.000 0.836 425 E CB 1.054 31.019 29.700 0.442 0.000 1.068 425 E HN 0.649 nan 8.360 nan 0.000 0.401 426 L N 6.854 128.215 121.223 0.229 0.000 2.297 426 L HA 0.404 4.748 4.340 0.007 0.000 0.277 426 L C -0.140 176.848 176.870 0.196 0.000 1.040 426 L CA -0.551 54.429 54.840 0.232 0.000 0.867 426 L CB 0.589 42.783 42.059 0.225 0.000 1.244 426 L HN 0.510 nan 8.230 nan 0.000 0.433 427 I N 4.014 124.691 120.570 0.178 0.000 2.441 427 I HA 0.304 4.478 4.170 0.007 0.000 0.287 427 I C 0.180 176.298 176.117 0.003 0.000 1.049 427 I CA -0.298 61.048 61.300 0.076 0.000 1.381 427 I CB 0.536 38.545 38.000 0.015 0.000 1.409 427 I HN 0.515 nan 8.210 nan 0.000 0.523 428 R N 4.208 124.699 120.500 -0.016 0.000 2.803 428 R HA 0.785 5.129 4.340 0.007 0.000 0.276 428 R C 0.206 176.286 176.300 -0.367 0.000 0.978 428 R CA -0.441 55.569 56.100 -0.151 0.000 0.939 428 R CB 1.571 31.897 30.300 0.043 0.000 1.179 428 R HN 0.895 nan 8.270 nan 0.000 0.472 429 G N 1.216 109.633 108.800 -0.639 0.000 2.475 429 G HA2 -0.209 3.755 3.960 0.007 0.000 0.223 429 G HA3 -0.209 3.755 3.960 0.007 0.000 0.223 429 G C -0.926 173.642 174.900 -0.553 0.000 1.201 429 G CA -0.688 43.913 45.100 -0.831 0.000 0.962 429 G HN 0.413 nan 8.290 nan 0.000 0.586 430 Q N 1.532 121.070 119.800 -0.436 0.000 2.421 430 Q HA 0.287 4.631 4.340 0.007 0.000 0.255 430 Q C -1.224 174.622 176.000 -0.257 0.000 1.013 430 Q CA -0.339 55.285 55.803 -0.298 0.000 0.895 430 Q CB 1.293 29.909 28.738 -0.204 0.000 1.271 430 Q HN 0.458 nan 8.270 nan 0.000 0.460 431 P HA 0.032 nan 4.420 nan 0.000 0.251 431 P C 0.452 177.612 177.300 -0.234 0.000 1.223 431 P CA 0.466 63.450 63.100 -0.193 0.000 0.796 431 P CB 0.584 32.208 31.700 -0.127 0.000 1.068 432 K N 0.253 120.432 120.400 -0.370 0.000 2.305 432 K HA 0.125 4.449 4.320 0.007 0.000 0.199 432 K C 0.958 177.371 176.600 -0.311 0.000 1.047 432 K CA 0.650 56.692 56.287 -0.409 0.000 0.976 432 K CB 0.439 32.387 32.500 -0.919 0.000 0.765 432 K HN 0.417 nan 8.250 nan 0.000 0.474 436 T N -1.846 112.488 114.554 -0.366 0.000 2.949 436 T HA 0.468 4.822 4.350 0.007 0.000 0.287 436 T C 1.850 176.359 174.700 -0.318 0.000 1.034 436 T CA -0.861 60.964 62.100 -0.459 0.000 1.018 436 T CB 1.005 69.208 68.868 -1.108 0.000 1.135 436 T HN 0.220 nan 8.240 nan 0.000 0.532 437 I N -2.069 118.411 120.570 -0.149 0.000 3.111 437 I HA 0.288 4.462 4.170 0.007 0.000 0.272 437 I C 0.462 176.609 176.117 0.051 0.000 1.268 437 I CA -0.503 60.793 61.300 -0.007 0.000 1.467 437 I CB -0.182 37.873 38.000 0.092 0.000 1.087 437 I HN 0.608 nan 8.210 nan 0.000 0.467 438 W N 1.030 122.284 121.300 -0.078 0.000 2.850 438 W HA 0.706 5.369 4.660 0.006 0.000 0.349 438 W C -1.286 175.173 176.519 -0.101 0.000 1.133 438 W CA -0.998 56.303 57.345 -0.075 0.000 1.117 438 W CB 0.569 29.986 29.460 -0.071 0.000 1.442 438 W HN -0.327 nan 8.180 nan 0.000 0.575 439 T N 1.681 116.417 114.554 0.303 0.000 2.881 439 T HA 0.457 4.811 4.350 0.007 0.000 0.290 439 T C -0.981 173.933 174.700 0.357 0.000 1.000 439 T CA -0.272 61.937 62.100 0.181 0.000 0.978 439 T CB 2.089 70.969 68.868 0.019 0.000 0.997 439 T HN 0.519 nan 8.240 nan 0.000 0.443 440 S N 0.929 116.862 115.700 0.388 0.000 2.776 440 S HA 0.926 5.400 4.470 0.007 0.000 0.292 440 S C -1.017 173.679 174.600 0.160 0.000 1.187 440 S CA -0.471 57.868 58.200 0.233 0.000 0.834 440 S CB 1.707 65.002 63.200 0.160 0.000 1.199 440 S HN 1.080 nan 8.310 nan 0.000 0.514 441 G N 0.870 109.729 108.800 0.098 0.000 2.667 441 G HA2 0.591 4.555 3.960 0.007 0.000 0.298 441 G HA3 0.591 4.555 3.960 0.007 0.000 0.298 441 G C -0.702 174.235 174.900 0.062 0.000 1.377 441 G CA -0.126 45.030 45.100 0.093 0.000 0.964 441 G HN 1.020 nan 8.290 nan 0.000 0.493 442 S N -0.557 115.197 115.700 0.089 0.000 2.768 442 S HA 0.888 5.362 4.470 0.007 0.000 0.300 442 S C 0.171 174.820 174.600 0.083 0.000 1.122 442 S CA 0.080 58.315 58.200 0.057 0.000 0.995 442 S CB 1.722 64.967 63.200 0.076 0.000 1.195 442 S HN 1.845 nan 8.310 nan 0.000 0.547 443 S N -0.255 115.483 115.700 0.062 0.000 2.564 443 S HA 0.771 5.245 4.470 0.007 0.000 0.274 443 S C -0.652 174.001 174.600 0.088 0.000 1.124 443 S CA -1.005 57.257 58.200 0.102 0.000 0.869 443 S CB 0.834 64.068 63.200 0.056 0.000 1.105 443 S HN 1.288 nan 8.310 nan 0.000 0.472 444 I N -0.532 120.120 120.570 0.136 0.000 2.934 444 I HA 0.928 5.102 4.170 0.007 0.000 0.306 444 I C -0.624 175.531 176.117 0.063 0.000 1.110 444 I CA -0.916 60.407 61.300 0.039 0.000 1.019 444 I CB 2.222 40.277 38.000 0.092 0.000 1.227 444 I HN 0.921 nan 8.210 nan 0.000 0.434 445 S N 2.224 117.814 115.700 -0.183 0.000 2.607 445 S HA 0.835 5.309 4.470 0.007 0.000 0.273 445 S C -1.374 172.889 174.600 -0.561 0.000 1.148 445 S CA -0.595 57.552 58.200 -0.088 0.000 0.833 445 S CB 1.931 65.305 63.200 0.291 0.000 1.130 445 S HN 0.600 nan 8.310 nan 0.000 0.470 446 F N -0.545 119.185 119.950 -0.366 0.000 2.613 446 F HA 0.730 5.261 4.527 0.007 0.000 0.310 446 F C -0.281 175.391 175.800 -0.213 0.000 1.085 446 F CA -0.811 56.995 58.000 -0.324 0.000 0.945 446 F CB 1.902 40.575 39.000 -0.545 0.000 1.298 446 F HN 0.849 nan 8.300 nan 0.000 0.455 447 c N 0.880 119.547 118.600 0.112 0.000 2.634 447 c HA 0.783 5.357 4.570 0.007 0.000 0.313 447 c C 0.502 174.617 174.090 0.042 0.000 1.198 447 c CA -0.987 55.344 56.329 0.005 0.000 1.605 447 c CB 1.526 43.889 42.510 -0.244 0.000 2.196 447 c HN 1.026 nan 8.230 nan 0.000 0.486 448 G N 1.478 110.147 108.800 -0.218 0.000 2.378 448 G HA2 0.508 4.472 3.960 0.007 0.000 0.255 448 G HA3 0.508 4.472 3.960 0.007 0.000 0.255 448 G C -0.374 174.218 174.900 -0.514 0.000 1.270 448 G CA 0.119 44.707 45.100 -0.854 0.000 0.876 448 G HN 1.184 nan 8.290 nan 0.000 0.521 449 V N 0.176 119.793 119.914 -0.495 0.000 2.962 449 V HA 0.612 4.736 4.120 0.007 0.000 0.313 449 V C -0.311 175.601 176.094 -0.305 0.000 1.099 449 V CA -1.569 60.550 62.300 -0.302 0.000 0.971 449 V CB 2.376 34.094 31.823 -0.175 0.000 1.028 449 V HN 0.468 nan 8.190 nan 0.000 0.430 450 N N 2.089 120.660 118.700 -0.216 0.000 3.271 450 N HA 0.536 5.280 4.740 0.007 0.000 0.303 450 N C -0.404 175.035 175.510 -0.119 0.000 1.415 450 N CA 0.515 53.458 53.050 -0.178 0.000 1.159 450 N CB 0.030 38.423 38.487 -0.156 0.000 1.432 450 N HN 1.171 nan 8.380 nan 0.000 0.521 451 S N -1.184 114.452 115.700 -0.108 0.000 2.672 451 S HA 0.412 4.886 4.470 0.007 0.000 0.271 451 S C -1.288 173.286 174.600 -0.043 0.000 1.171 451 S CA -1.048 57.115 58.200 -0.063 0.000 0.817 451 S CB 1.086 64.257 63.200 -0.049 0.000 1.150 451 S HN -0.014 nan 8.310 nan 0.000 0.478 452 D N 1.926 122.318 120.400 -0.014 0.000 2.382 452 D HA 0.561 5.205 4.640 0.007 0.000 0.245 452 D C 0.435 176.757 176.300 0.036 0.000 1.120 452 D CA 0.667 54.674 54.000 0.012 0.000 0.890 452 D CB 1.280 42.090 40.800 0.018 0.000 1.201 452 D HN 0.786 nan 8.370 nan 0.000 0.433 453 T N -2.250 112.345 114.554 0.069 0.000 2.778 453 T HA 0.697 5.051 4.350 0.007 0.000 0.293 453 T C -0.801 173.997 174.700 0.163 0.000 1.144 453 T CA -0.898 61.279 62.100 0.128 0.000 1.010 453 T CB 1.620 70.571 68.868 0.138 0.000 1.325 453 T HN 0.176 nan 8.240 nan 0.000 0.515 454 V N -0.331 119.731 119.914 0.246 0.000 2.932 454 V HA 0.770 4.894 4.120 0.007 0.000 0.307 454 V C 0.223 176.545 176.094 0.380 0.000 1.147 454 V CA -0.108 62.340 62.300 0.245 0.000 0.951 454 V CB 1.853 33.768 31.823 0.154 0.000 1.031 454 V HN 1.468 nan 8.190 nan 0.000 0.426 455 G N 3.346 112.336 108.800 0.318 0.000 2.432 455 G HA2 0.516 4.480 3.960 0.007 0.000 0.257 455 G HA3 0.516 4.480 3.960 0.007 0.000 0.257 455 G C -1.284 173.833 174.900 0.361 0.000 1.238 455 G CA 0.109 45.431 45.100 0.370 0.000 0.838 455 G HN 0.857 nan 8.290 nan 0.000 0.547 456 W N -0.038 121.294 121.300 0.053 0.000 2.955 456 W HA 0.629 5.293 4.660 0.007 0.000 0.428 456 W C -0.854 175.535 176.519 -0.216 0.000 1.041 456 W CA -0.943 56.215 57.345 -0.311 0.000 1.220 456 W CB 1.212 30.118 29.460 -0.922 0.000 1.459 456 W HN 0.642 nan 8.180 nan 0.000 0.618 457 S N 1.465 116.787 115.700 -0.630 0.000 2.561 457 S HA 0.577 5.051 4.470 0.007 0.000 0.303 457 S C -1.539 172.718 174.600 -0.572 0.000 1.110 457 S CA -0.433 57.538 58.200 -0.382 0.000 1.034 457 S CB 0.368 63.365 63.200 -0.339 0.000 1.010 457 S HN 0.320 nan 8.310 nan 0.000 0.482 458 W N 6.687 127.988 121.300 0.001 0.000 2.165 458 W HA 0.289 4.953 4.660 0.006 0.000 0.288 458 W C -2.654 173.901 176.519 0.060 0.000 0.900 458 W CA -1.603 55.755 57.345 0.022 0.000 1.914 458 W CB 1.000 30.576 29.460 0.193 0.000 2.091 458 W HN 0.533 nan 8.180 nan 0.000 0.399 459 P HA 0.095 nan 4.420 nan 0.000 0.282 459 P C 0.637 178.032 177.300 0.158 0.000 1.287 459 P CA 0.049 63.239 63.100 0.150 0.000 0.792 459 P CB 1.737 33.472 31.700 0.059 0.000 1.163 460 D N -0.444 120.059 120.400 0.171 0.000 2.084 460 D HA -0.089 4.555 4.640 0.007 0.000 0.194 460 D C 1.423 177.812 176.300 0.148 0.000 0.990 460 D CA 2.601 56.704 54.000 0.172 0.000 0.826 460 D CB -0.760 40.162 40.800 0.204 0.000 0.971 460 D HN 0.674 nan 8.370 nan 0.000 0.453 461 G N -0.712 108.170 108.800 0.136 0.000 2.179 461 G HA2 -0.209 3.755 3.960 0.007 0.000 0.260 461 G HA3 -0.209 3.755 3.960 0.007 0.000 0.260 461 G C 0.399 175.384 174.900 0.143 0.000 0.977 461 G CA 0.579 45.746 45.100 0.112 0.000 0.641 461 G HN 0.755 nan 8.290 nan 0.000 0.533 462 A N -0.143 122.793 122.820 0.194 0.000 2.351 462 A HA 0.647 4.971 4.320 0.007 0.000 0.257 462 A C 0.292 178.028 177.584 0.253 0.000 1.087 462 A CA 0.153 52.349 52.037 0.266 0.000 0.798 462 A CB 0.364 19.589 19.000 0.375 0.000 1.033 462 A HN 0.491 nan 8.150 nan 0.000 0.488 463 E N 1.110 121.490 120.200 0.300 0.000 2.073 463 E HA 0.428 4.782 4.350 0.007 0.000 0.269 463 E C -1.331 175.461 176.600 0.321 0.000 0.917 463 E CA -0.351 56.194 56.400 0.242 0.000 0.757 463 E CB 1.053 30.861 29.700 0.180 0.000 1.111 463 E HN 0.416 nan 8.360 nan 0.000 0.410 464 L N 4.050 125.389 121.223 0.193 0.000 2.344 464 L HA 0.463 4.807 4.340 0.007 0.000 0.272 464 L C -1.591 175.331 176.870 0.088 0.000 1.035 464 L CA -1.790 53.112 54.840 0.103 0.000 0.807 464 L CB 0.048 42.052 42.059 -0.092 0.000 1.237 464 L HN 0.468 nan 8.230 nan 0.000 0.442 465 P HA 0.331 nan 4.420 nan 0.000 0.277 465 P C -0.694 176.832 177.300 0.376 0.000 1.271 465 P CA -0.394 62.770 63.100 0.107 0.000 0.795 465 P CB 0.601 32.340 31.700 0.065 0.000 1.101 466 F N -0.411 119.689 119.950 0.249 0.000 2.251 466 F HA 0.104 4.635 4.527 0.006 0.000 0.302 466 F C 2.390 178.260 175.800 0.116 0.000 1.143 466 F CA -0.866 57.237 58.000 0.172 0.000 1.104 466 F CB -0.907 38.196 39.000 0.170 0.000 1.516 466 F HN 0.386 nan 8.300 nan 0.000 0.511 467 S N -0.559 115.297 115.700 0.261 0.000 2.399 467 S HA -0.002 4.472 4.470 0.007 0.000 0.231 467 S C 0.647 175.334 174.600 0.145 0.000 1.022 467 S CA 0.912 59.198 58.200 0.142 0.000 0.983 467 S CB -0.468 62.772 63.200 0.066 0.000 0.803 467 S HN 0.380 nan 8.310 nan 0.000 0.480 468 I N 0.000 120.681 120.570 0.185 0.000 2.984 468 I HA 0.000 4.174 4.170 0.007 0.000 0.288 468 I CA 0.000 61.394 61.300 0.157 0.000 1.566 468 I CB 0.000 38.059 38.000 0.099 0.000 1.214 468 I HN 0.000 nan 8.210 nan 0.000 0.494