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 3l4d_1_A DATA FIRST_RESID 29 DATA SEQUENCE GKLPPVVHGT TPFVGHIIQF GKDPLGFMLK AKKKYGGIFT MNICGNRITV DATA SEQUENCE VGDVHQHSKF FTPRNEILSP REVYSFMVPV FGEGVAYAAP YPRMREQLNF DATA SEQUENCE LAEELTVAKF QNFAPSIQHE VRKFMKANWN KDEGEINILD DCSAMIINTA DATA SEQUENCE CQCLFGEDLR KRLDARQFAQ LLAKMESCLI PAAVFLPWIL KLPLPQSYRC DATA SEQUENCE RDARAELQDI LSEIIIAREK EEAQKDTNTS DLLAGLLGAV YRDGTRMSQH DATA SEQUENCE EVCGMIVAAM FAGQHTSTIT TTWSLLHLMD PRNKRHLAKL HQEIDEFPAQ DATA SEQUENCE LNYDNVMEEM PFAEQCARES IRRDPPLVML MRKVLKPVQV GKYVVPEGDI DATA SEQUENCE IACSPLLSHQ DEEAFPNPRE WNPERNMKLV DGAFCGFGAG VHKCIGEKFG DATA SEQUENCE LLQVKTVLAT VLRDYDFELL GPLPEPNYHT MVVGPTASQC RVKYIKKK 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 29 G HA2 0.000 nan 3.960 nan 0.000 0.244 29 G HA3 0.000 3.953 3.960 -0.011 0.000 0.244 29 G C 0.000 174.934 174.900 0.057 0.000 0.946 29 G CA 0.000 45.123 45.100 0.039 0.000 0.502 30 K N 2.133 122.587 120.400 0.090 0.000 2.378 30 K HA 0.732 5.046 4.320 -0.011 0.000 0.252 30 K C 0.085 176.812 176.600 0.211 0.000 0.931 30 K CA -0.940 55.429 56.287 0.136 0.000 0.794 30 K CB 1.388 33.976 32.500 0.147 0.000 1.181 30 K HN 0.357 nan 8.250 nan 0.000 0.425 31 L N 5.248 126.552 121.223 0.135 0.000 2.417 31 L HA 0.402 4.735 4.340 -0.011 0.000 0.268 31 L C -1.825 175.010 176.870 -0.058 0.000 1.158 31 L CA -2.008 52.864 54.840 0.054 0.000 0.819 31 L CB 0.661 42.718 42.059 -0.004 0.000 1.112 31 L HN 0.553 nan 8.230 nan 0.000 0.458 32 P HA 0.142 nan 4.420 nan 0.000 0.272 32 P C -2.470 174.573 177.300 -0.428 0.000 1.223 32 P CA -1.162 61.447 63.100 -0.818 0.000 0.784 32 P CB -0.203 31.146 31.700 -0.586 0.000 0.923 33 P HA -0.007 nan 4.420 nan 0.000 0.268 33 P C -0.678 176.421 177.300 -0.335 0.000 1.205 33 P CA 0.307 63.258 63.100 -0.249 0.000 0.771 33 P CB 0.326 31.949 31.700 -0.128 0.000 0.858 34 V N 4.685 124.372 119.914 -0.378 0.000 2.320 34 V HA 0.025 4.138 4.120 -0.011 0.000 0.265 34 V C 0.966 176.684 176.094 -0.627 0.000 1.048 34 V CA -0.831 61.245 62.300 -0.373 0.000 0.865 34 V CB 1.072 32.747 31.823 -0.246 0.000 1.043 34 V HN 0.493 nan 8.190 nan 0.000 0.474 35 V N 7.114 126.633 119.914 -0.658 0.000 2.644 35 V HA -0.048 4.065 4.120 -0.011 0.000 0.303 35 V C 0.723 176.652 176.094 -0.276 0.000 1.058 35 V CA 0.356 62.190 62.300 -0.776 0.000 1.228 35 V CB -0.293 31.153 31.823 -0.629 0.000 0.861 35 V HN 0.808 nan 8.190 nan 0.000 0.484 36 H N 5.104 124.166 119.070 -0.014 0.000 2.671 36 H HA 0.409 4.958 4.556 -0.012 0.000 0.372 36 H C 1.235 176.714 175.328 0.251 0.000 1.227 36 H CA 0.577 56.717 56.048 0.152 0.000 1.426 36 H CB 1.222 31.069 29.762 0.142 0.000 1.480 36 H HN 1.259 nan 8.280 nan 0.000 0.611 37 G N 1.376 110.364 108.800 0.313 0.000 2.215 37 G HA2 -0.250 3.704 3.960 -0.011 0.000 0.198 37 G HA3 -0.250 3.704 3.960 -0.011 0.000 0.198 37 G C 0.205 175.171 174.900 0.111 0.000 1.047 37 G CA 0.171 45.406 45.100 0.224 0.000 0.747 37 G HN 0.816 nan 8.290 nan 0.000 0.495 38 T N 0.773 115.295 114.554 -0.053 0.000 2.744 38 T HA 0.646 4.990 4.350 -0.011 0.000 0.291 38 T C 1.202 175.810 174.700 -0.155 0.000 0.957 38 T CA 0.904 62.811 62.100 -0.323 0.000 1.002 38 T CB 0.766 69.360 68.868 -0.457 0.000 0.919 38 T HN 1.254 nan 8.240 nan 0.000 0.468 39 T N 4.230 118.705 114.554 -0.132 0.000 2.726 39 T HA 0.356 4.699 4.350 -0.011 0.000 0.294 39 T C -1.057 173.597 174.700 -0.077 0.000 1.013 39 T CA -1.163 60.901 62.100 -0.060 0.000 0.996 39 T CB 0.587 69.445 68.868 -0.017 0.000 1.016 39 T HN 0.482 nan 8.240 nan 0.000 0.529 40 P HA -0.023 nan 4.420 nan 0.000 0.213 40 P C 1.034 178.221 177.300 -0.189 0.000 1.170 40 P CA 1.459 64.520 63.100 -0.066 0.000 0.893 40 P CB -0.038 31.720 31.700 0.096 0.000 0.784 41 F N -1.775 118.155 119.950 -0.033 0.000 2.680 41 F HA 0.093 4.614 4.527 -0.011 0.000 0.290 41 F C 2.402 178.185 175.800 -0.027 0.000 1.114 41 F CA 0.065 58.051 58.000 -0.023 0.000 1.333 41 F CB -0.400 38.595 39.000 -0.009 0.000 1.091 41 F HN -0.349 nan 8.300 nan 0.000 0.606 42 V N -0.114 119.874 119.914 0.124 0.000 2.307 42 V HA 0.053 4.166 4.120 -0.011 0.000 0.245 42 V C 1.638 177.706 176.094 -0.042 0.000 1.045 42 V CA 1.630 63.959 62.300 0.047 0.000 1.024 42 V CB -1.081 30.760 31.823 0.030 0.000 0.651 42 V HN 0.547 nan 8.190 nan 0.000 0.449 43 G N -0.875 107.858 108.800 -0.111 0.000 2.484 43 G HA2 -0.235 3.718 3.960 -0.011 0.000 0.225 43 G HA3 -0.235 3.718 3.960 -0.011 0.000 0.225 43 G C 0.268 175.005 174.900 -0.271 0.000 1.250 43 G CA 0.220 45.180 45.100 -0.234 0.000 0.926 43 G HN 0.329 nan 8.290 nan 0.000 0.581 44 H N 0.476 119.480 119.070 -0.110 0.000 2.548 44 H HA 0.163 4.712 4.556 -0.011 0.000 0.265 44 H C 2.516 177.738 175.328 -0.177 0.000 0.969 44 H CA 0.723 56.709 56.048 -0.104 0.000 1.155 44 H CB 0.048 29.740 29.762 -0.116 0.000 1.394 44 H HN 0.507 nan 8.280 nan 0.000 0.570 45 I N 0.890 121.396 120.570 -0.107 0.000 2.065 45 I HA -0.374 3.789 4.170 -0.011 0.000 0.236 45 I C 1.873 177.989 176.117 -0.002 0.000 1.028 45 I CA 1.622 62.860 61.300 -0.102 0.000 1.299 45 I CB -0.216 37.715 38.000 -0.116 0.000 1.015 45 I HN -0.024 nan 8.210 nan 0.000 0.396 46 I N 1.449 122.024 120.570 0.008 0.000 2.103 46 I HA -0.430 3.733 4.170 -0.011 0.000 0.241 46 I C 2.798 178.944 176.117 0.048 0.000 1.036 46 I CA 2.254 63.574 61.300 0.032 0.000 1.300 46 I CB -0.970 37.051 38.000 0.034 0.000 1.010 46 I HN 0.455 nan 8.210 nan 0.000 0.406 47 Q N -1.250 118.590 119.800 0.067 0.000 2.050 47 Q HA -0.246 4.087 4.340 -0.011 0.000 0.202 47 Q C 2.356 178.373 176.000 0.029 0.000 0.980 47 Q CA 2.058 57.923 55.803 0.103 0.000 0.840 47 Q CB -0.554 28.322 28.738 0.230 0.000 0.898 47 Q HN 0.510 nan 8.270 nan 0.000 0.424 48 F N 1.262 121.028 119.950 -0.307 0.000 2.126 48 F HA -0.134 4.386 4.527 -0.012 0.000 0.299 48 F C 2.112 177.793 175.800 -0.198 0.000 1.096 48 F CA 1.717 59.429 58.000 -0.480 0.000 1.255 48 F CB -0.504 38.065 39.000 -0.718 0.000 0.997 48 F HN 0.069 nan 8.300 nan 0.000 0.479 49 G N 0.328 109.171 108.800 0.072 0.000 2.418 49 G HA2 -0.282 3.671 3.960 -0.011 0.000 0.217 49 G HA3 -0.282 3.671 3.960 -0.011 0.000 0.217 49 G C 1.788 176.729 174.900 0.068 0.000 1.158 49 G CA 0.798 45.948 45.100 0.083 0.000 0.771 49 G HN 0.190 nan 8.290 nan 0.000 0.545 50 K N 0.782 121.211 120.400 0.049 0.000 2.001 50 K HA -0.162 4.151 4.320 -0.011 0.000 0.214 50 K C -0.140 176.481 176.600 0.035 0.000 1.050 50 K CA 1.633 57.961 56.287 0.068 0.000 0.934 50 K CB -0.243 32.289 32.500 0.053 0.000 0.718 50 K HN 0.340 nan 8.250 nan 0.000 0.443 51 D N -0.907 119.453 120.400 -0.066 0.000 2.375 51 D HA 0.190 4.823 4.640 -0.011 0.000 0.241 51 D C -2.108 173.986 176.300 -0.344 0.000 1.361 51 D CA -1.783 52.130 54.000 -0.145 0.000 0.995 51 D CB 1.788 42.557 40.800 -0.051 0.000 1.312 51 D HN -0.070 nan 8.370 nan 0.000 0.576 52 P HA -0.092 nan 4.420 nan 0.000 0.215 52 P C 1.668 178.608 177.300 -0.601 0.000 1.157 52 P CA 0.178 62.596 63.100 -1.137 0.000 0.856 52 P CB 0.667 31.693 31.700 -1.123 0.000 0.786 53 L N 0.682 121.593 121.223 -0.520 0.000 2.017 53 L HA 0.054 4.387 4.340 -0.011 0.000 0.208 53 L C 2.505 179.287 176.870 -0.146 0.000 1.073 53 L CA 2.484 57.137 54.840 -0.312 0.000 0.745 53 L CB -1.858 39.982 42.059 -0.365 0.000 0.894 53 L HN -0.027 nan 8.230 nan 0.000 0.432 54 G N -1.243 107.480 108.800 -0.129 0.000 2.450 54 G HA2 -0.356 3.597 3.960 -0.011 0.000 0.220 54 G HA3 -0.356 3.597 3.960 -0.011 0.000 0.220 54 G C 1.602 176.481 174.900 -0.035 0.000 1.130 54 G CA 0.905 45.970 45.100 -0.059 0.000 0.760 54 G HN 0.514 nan 8.290 nan 0.000 0.557 55 F N 0.815 120.660 119.950 -0.176 0.000 2.206 55 F HA 0.126 4.646 4.527 -0.010 0.000 0.298 55 F C 2.622 178.356 175.800 -0.111 0.000 1.090 55 F CA 1.340 59.266 58.000 -0.124 0.000 1.323 55 F CB 0.052 38.982 39.000 -0.117 0.000 1.028 55 F HN 0.062 nan 8.300 nan 0.000 0.492 56 M N -0.774 118.882 119.600 0.093 0.000 2.334 56 M HA -0.072 4.401 4.480 -0.011 0.000 0.266 56 M C 1.850 178.101 176.300 -0.081 0.000 1.082 56 M CA 0.513 55.858 55.300 0.075 0.000 1.141 56 M CB -0.314 32.476 32.600 0.317 0.000 1.380 56 M HN 0.173 nan 8.290 nan 0.000 0.440 57 L N 0.983 122.165 121.223 -0.069 0.000 2.017 57 L HA -0.156 4.178 4.340 -0.011 0.000 0.208 57 L C 2.255 179.042 176.870 -0.138 0.000 1.073 57 L CA 1.937 56.735 54.840 -0.071 0.000 0.745 57 L CB -0.930 41.100 42.059 -0.047 0.000 0.894 57 L HN 0.216 nan 8.230 nan 0.000 0.432 58 K N -1.112 119.169 120.400 -0.198 0.000 2.057 58 K HA -0.095 4.218 4.320 -0.011 0.000 0.206 58 K C 2.106 178.506 176.600 -0.334 0.000 1.050 58 K CA 1.241 57.386 56.287 -0.236 0.000 0.935 58 K CB -0.261 32.101 32.500 -0.230 0.000 0.715 58 K HN 0.307 nan 8.250 nan 0.000 0.439 59 A N 2.053 124.554 122.820 -0.532 0.000 1.841 59 A HA -0.258 4.055 4.320 -0.011 0.000 0.216 59 A C 2.068 179.377 177.584 -0.459 0.000 1.199 59 A CA 1.948 53.587 52.037 -0.663 0.000 0.621 59 A CB -0.610 17.519 19.000 -1.451 0.000 0.835 59 A HN 0.258 nan 8.150 nan 0.000 0.445 60 K N -0.224 119.931 120.400 -0.408 0.000 2.089 60 K HA -0.269 4.044 4.320 -0.011 0.000 0.210 60 K C 2.162 178.733 176.600 -0.047 0.000 1.048 60 K CA 2.173 58.419 56.287 -0.068 0.000 0.926 60 K CB -0.195 32.349 32.500 0.073 0.000 0.714 60 K HN 0.468 nan 8.250 nan 0.000 0.448 61 K N 0.630 120.965 120.400 -0.109 0.000 2.057 61 K HA -0.172 4.142 4.320 -0.011 0.000 0.206 61 K C 2.186 178.697 176.600 -0.150 0.000 1.050 61 K CA 1.554 57.782 56.287 -0.097 0.000 0.935 61 K CB -0.003 32.434 32.500 -0.104 0.000 0.715 61 K HN 0.072 nan 8.250 nan 0.000 0.439 62 K N -0.636 119.602 120.400 -0.270 0.000 2.031 62 K HA -0.118 4.195 4.320 -0.011 0.000 0.205 62 K C 1.196 177.503 176.600 -0.488 0.000 1.049 62 K CA 1.392 57.392 56.287 -0.479 0.000 0.939 62 K CB 0.057 32.072 32.500 -0.807 0.000 0.717 62 K HN 0.153 nan 8.250 nan 0.000 0.438 63 Y N -0.185 120.063 120.300 -0.087 0.000 2.467 63 Y HA 0.320 4.862 4.550 -0.012 0.000 0.250 63 Y C 0.680 176.619 175.900 0.064 0.000 1.155 63 Y CA 0.065 58.156 58.100 -0.014 0.000 1.249 63 Y CB 1.080 39.513 38.460 -0.045 0.000 1.146 63 Y HN 0.301 nan 8.280 nan 0.000 0.524 64 G N -0.051 108.846 108.800 0.163 0.000 2.756 64 G HA2 -0.107 3.846 3.960 -0.011 0.000 0.678 64 G HA3 -0.107 3.846 3.960 -0.011 0.000 0.678 64 G C 0.977 176.040 174.900 0.271 0.000 1.349 64 G CA -0.537 44.679 45.100 0.193 0.000 0.847 64 G HN 0.512 nan 8.290 nan 0.000 0.548 65 G N -0.373 108.576 108.800 0.248 0.000 2.529 65 G HA2 -0.006 3.947 3.960 -0.011 0.000 0.219 65 G HA3 -0.006 3.947 3.960 -0.011 0.000 0.219 65 G C 1.019 176.092 174.900 0.288 0.000 1.177 65 G CA 1.572 46.830 45.100 0.264 0.000 0.773 65 G HN 0.994 nan 8.290 nan 0.000 0.573 66 I N 1.636 122.359 120.570 0.254 0.000 2.337 66 I HA 0.472 4.635 4.170 -0.011 0.000 0.291 66 I C -0.310 175.851 176.117 0.073 0.000 1.046 66 I CA -1.093 60.273 61.300 0.109 0.000 1.324 66 I CB -0.423 37.690 38.000 0.188 0.000 1.409 66 I HN 0.245 nan 8.210 nan 0.000 0.494 67 F N 2.755 122.644 119.950 -0.102 0.000 2.715 67 F HA 0.792 5.311 4.527 -0.013 0.000 0.318 67 F C -0.716 174.977 175.800 -0.178 0.000 1.141 67 F CA -0.880 57.009 58.000 -0.184 0.000 0.950 67 F CB 1.671 40.584 39.000 -0.144 0.000 1.374 67 F HN 0.130 nan 8.300 nan 0.000 0.477 68 T N 2.527 117.081 114.554 0.000 0.000 2.881 68 T HA 0.563 4.906 4.350 -0.011 0.000 0.291 68 T C -0.539 174.175 174.700 0.022 0.000 0.990 68 T CA -0.556 61.495 62.100 -0.082 0.000 0.976 68 T CB 1.248 70.041 68.868 -0.126 0.000 0.970 68 T HN 0.600 nan 8.240 nan 0.000 0.438 69 M N 2.663 122.282 119.600 0.033 0.000 2.471 69 M HA 0.502 4.975 4.480 -0.011 0.000 0.309 69 M C 0.307 176.656 176.300 0.082 0.000 1.186 69 M CA -0.960 54.380 55.300 0.066 0.000 1.008 69 M CB 0.796 33.400 32.600 0.007 0.000 1.551 69 M HN 0.339 nan 8.290 nan 0.000 0.477 70 N N 1.710 120.596 118.700 0.311 0.000 2.392 70 N HA 0.416 5.149 4.740 -0.011 0.000 0.283 70 N C -1.936 173.503 175.510 -0.119 0.000 1.003 70 N CA -0.305 52.762 53.050 0.028 0.000 0.892 70 N CB 1.151 39.605 38.487 -0.054 0.000 1.193 70 N HN 0.528 nan 8.380 nan 0.000 0.487 71 I N 3.628 124.054 120.570 -0.240 0.000 2.495 71 I HA 0.203 4.366 4.170 -0.011 0.000 0.277 71 I C 0.276 176.258 176.117 -0.224 0.000 1.045 71 I CA -0.409 60.648 61.300 -0.406 0.000 1.135 71 I CB 0.046 37.469 38.000 -0.963 0.000 1.241 71 I HN 0.564 nan 8.210 nan 0.000 0.469 72 C N 4.541 123.770 119.300 -0.118 0.000 4.167 72 C HA -0.144 4.309 4.460 -0.011 0.000 0.302 72 C C 1.588 176.604 174.990 0.043 0.000 1.384 72 C CA 0.711 59.737 59.018 0.014 0.000 2.041 72 C CB -2.474 25.314 27.740 0.079 0.000 1.303 72 C HN 1.264 nan 8.230 nan 0.000 0.718 73 G N 0.124 108.911 108.800 -0.021 0.000 2.143 73 G HA2 -0.268 3.686 3.960 -0.011 0.000 0.248 73 G HA3 -0.268 3.686 3.960 -0.011 0.000 0.248 73 G C -0.429 174.471 174.900 0.001 0.000 0.991 73 G CA 0.481 45.567 45.100 -0.022 0.000 0.689 73 G HN 0.820 nan 8.290 nan 0.000 0.522 74 N N 0.058 118.755 118.700 -0.004 0.000 2.479 74 N HA 0.517 5.251 4.740 -0.011 0.000 0.261 74 N C 0.118 175.617 175.510 -0.019 0.000 0.979 74 N CA -0.686 52.381 53.050 0.027 0.000 0.930 74 N CB 0.923 39.494 38.487 0.140 0.000 1.172 74 N HN 0.287 nan 8.380 nan 0.000 0.499 75 R N 1.832 122.322 120.500 -0.017 0.000 2.421 75 R HA 0.244 4.577 4.340 -0.011 0.000 0.305 75 R C -0.390 175.889 176.300 -0.035 0.000 1.039 75 R CA 0.216 56.294 56.100 -0.036 0.000 1.003 75 R CB 0.473 30.751 30.300 -0.036 0.000 0.959 75 R HN 0.562 nan 8.270 nan 0.000 0.427 76 I N 2.710 123.238 120.570 -0.070 0.000 2.448 76 I HA 0.176 4.339 4.170 -0.011 0.000 0.281 76 I C -0.864 175.166 176.117 -0.145 0.000 1.027 76 I CA -0.318 60.932 61.300 -0.085 0.000 1.111 76 I CB 1.713 39.649 38.000 -0.107 0.000 1.236 76 I HN 0.505 nan 8.210 nan 0.000 0.452 77 T N 7.137 121.600 114.554 -0.151 0.000 2.744 77 T HA 0.278 4.622 4.350 -0.011 0.000 0.291 77 T C -0.155 174.359 174.700 -0.310 0.000 0.957 77 T CA -0.366 61.591 62.100 -0.239 0.000 1.002 77 T CB 1.201 69.969 68.868 -0.167 0.000 0.919 77 T HN 0.432 nan 8.240 nan 0.000 0.468 78 V N 2.789 122.369 119.914 -0.556 0.000 2.407 78 V HA 0.523 4.636 4.120 -0.011 0.000 0.278 78 V C 0.021 175.840 176.094 -0.458 0.000 1.037 78 V CA -0.723 61.254 62.300 -0.539 0.000 0.900 78 V CB 1.104 32.541 31.823 -0.643 0.000 0.983 78 V HN 0.593 nan 8.190 nan 0.000 0.459 79 V N 6.689 126.420 119.914 -0.305 0.000 2.229 79 V HA 0.299 4.412 4.120 -0.011 0.000 0.245 79 V C 1.637 177.700 176.094 -0.051 0.000 1.243 79 V CA 0.854 63.068 62.300 -0.144 0.000 1.176 79 V CB -0.219 31.539 31.823 -0.108 0.000 1.323 79 V HN 1.125 nan 8.190 nan 0.000 0.499 80 G N 2.227 111.028 108.800 0.002 0.000 2.551 80 G HA2 -0.100 3.853 3.960 -0.011 0.000 0.216 80 G HA3 -0.100 3.853 3.960 -0.011 0.000 0.216 80 G C 0.670 175.686 174.900 0.193 0.000 1.137 80 G CA -0.091 45.092 45.100 0.138 0.000 0.798 80 G HN 0.621 nan 8.290 nan 0.000 0.536 81 D N 1.241 121.751 120.400 0.184 0.000 2.346 81 D HA 0.013 4.646 4.640 -0.011 0.000 0.267 81 D C 1.416 177.799 176.300 0.138 0.000 1.320 81 D CA -0.127 53.982 54.000 0.182 0.000 0.951 81 D CB 1.136 42.051 40.800 0.192 0.000 1.079 81 D HN -0.049 nan 8.370 nan 0.000 0.509 82 V N 5.774 125.690 119.914 0.004 0.000 3.186 82 V HA -0.162 3.951 4.120 -0.011 0.000 0.270 82 V C 1.421 177.204 176.094 -0.519 0.000 1.149 82 V CA 1.358 63.410 62.300 -0.413 0.000 1.160 82 V CB -0.650 30.998 31.823 -0.292 0.000 0.758 82 V HN 0.603 nan 8.190 nan 0.000 0.516 83 H N -0.999 118.013 119.070 -0.097 0.000 2.539 83 H HA 0.218 4.772 4.556 -0.003 0.000 0.269 83 H C 1.343 176.694 175.328 0.038 0.000 0.980 83 H CA 0.400 56.426 56.048 -0.036 0.000 1.152 83 H CB 0.613 30.372 29.762 -0.004 0.000 1.407 83 H HN 0.506 nan 8.280 nan 0.000 0.564 84 Q N -0.486 119.424 119.800 0.183 0.000 2.194 84 Q HA 0.067 4.401 4.340 -0.011 0.000 0.214 84 Q C 1.234 177.419 176.000 0.309 0.000 0.838 84 Q CA -0.129 55.805 55.803 0.219 0.000 0.972 84 Q CB 0.374 29.227 28.738 0.192 0.000 1.131 84 Q HN 0.691 nan 8.270 nan 0.000 0.498 85 H N 0.762 119.948 119.070 0.194 0.000 2.357 85 H HA -0.160 4.390 4.556 -0.009 0.000 0.296 85 H C 2.278 177.842 175.328 0.394 0.000 1.108 85 H CA 1.622 57.845 56.048 0.292 0.000 1.273 85 H CB 0.383 30.373 29.762 0.381 0.000 1.367 85 H HN 0.296 nan 8.280 nan 0.000 0.498 86 S N 1.134 117.102 115.700 0.447 0.000 2.400 86 S HA -0.155 4.308 4.470 -0.011 0.000 0.232 86 S C 1.690 176.452 174.600 0.270 0.000 1.025 86 S CA 1.158 59.571 58.200 0.355 0.000 0.993 86 S CB -0.177 63.164 63.200 0.236 0.000 0.808 86 S HN 0.383 nan 8.310 nan 0.000 0.478 87 K N -0.264 120.273 120.400 0.227 0.000 2.555 87 K HA 0.129 4.442 4.320 -0.011 0.000 0.193 87 K C 1.241 177.924 176.600 0.138 0.000 1.032 87 K CA 0.717 57.096 56.287 0.155 0.000 1.004 87 K CB -0.159 32.422 32.500 0.135 0.000 0.804 87 K HN 0.622 nan 8.250 nan 0.000 0.496 88 F N -1.014 118.909 119.950 -0.046 0.000 2.557 88 F HA 0.150 4.670 4.527 -0.012 0.000 0.278 88 F C 1.226 176.883 175.800 -0.237 0.000 1.051 88 F CA 0.113 57.976 58.000 -0.229 0.000 1.357 88 F CB 0.228 38.949 39.000 -0.466 0.000 1.104 88 F HN -0.186 nan 8.300 nan 0.000 0.654 89 F N 0.132 120.184 119.950 0.169 0.000 2.615 89 F HA 0.018 4.537 4.527 -0.013 0.000 0.297 89 F C 2.182 177.995 175.800 0.022 0.000 1.124 89 F CA 1.114 59.161 58.000 0.078 0.000 1.451 89 F CB -0.450 38.681 39.000 0.217 0.000 1.103 89 F HN -0.086 nan 8.300 nan 0.000 0.569 90 T N -0.876 113.784 114.554 0.177 0.000 2.983 90 T HA 0.092 4.435 4.350 -0.011 0.000 0.250 90 T C -1.514 173.215 174.700 0.049 0.000 1.037 90 T CA 0.096 62.268 62.100 0.121 0.000 1.142 90 T CB -0.751 68.193 68.868 0.126 0.000 0.876 90 T HN -0.116 nan 8.240 nan 0.000 0.455 91 P HA 0.107 nan 4.420 nan 0.000 0.267 91 P C 0.012 177.303 177.300 -0.017 0.000 1.201 91 P CA 0.227 63.318 63.100 -0.015 0.000 0.775 91 P CB 0.445 32.115 31.700 -0.049 0.000 0.854 92 R N 1.799 122.293 120.500 -0.011 0.000 2.637 92 R HA 0.112 4.445 4.340 -0.011 0.000 0.269 92 R C 1.184 177.478 176.300 -0.011 0.000 1.089 92 R CA -0.359 55.738 56.100 -0.005 0.000 1.177 92 R CB 0.015 30.306 30.300 -0.015 0.000 1.091 92 R HN 0.423 nan 8.270 nan 0.000 0.540 93 N N 1.360 120.072 118.700 0.021 0.000 2.272 93 N HA -0.175 4.558 4.740 -0.011 0.000 0.185 93 N C 1.019 176.507 175.510 -0.036 0.000 1.014 93 N CA 1.256 54.327 53.050 0.035 0.000 0.870 93 N CB 0.044 38.618 38.487 0.144 0.000 0.975 93 N HN 0.558 nan 8.380 nan 0.000 0.433 94 E N 0.385 120.538 120.200 -0.078 0.000 2.051 94 E HA -0.133 4.210 4.350 -0.011 0.000 0.192 94 E C 1.763 178.328 176.600 -0.058 0.000 0.991 94 E CA 0.942 57.290 56.400 -0.086 0.000 0.799 94 E CB -0.116 29.527 29.700 -0.095 0.000 0.748 94 E HN 0.455 nan 8.360 nan 0.000 0.449 95 I N 0.587 121.127 120.570 -0.051 0.000 2.233 95 I HA -0.103 4.060 4.170 -0.011 0.000 0.243 95 I C 1.099 177.182 176.117 -0.058 0.000 1.093 95 I CA 0.857 62.129 61.300 -0.047 0.000 1.380 95 I CB -0.087 37.888 38.000 -0.042 0.000 1.067 95 I HN -0.031 nan 8.210 nan 0.000 0.413 96 L N 0.507 121.685 121.223 -0.075 0.000 2.376 96 L HA 0.388 4.721 4.340 -0.011 0.000 0.275 96 L C -0.430 176.378 176.870 -0.104 0.000 0.987 96 L CA -0.219 54.551 54.840 -0.116 0.000 0.828 96 L CB 2.047 43.987 42.059 -0.199 0.000 1.249 96 L HN -0.028 nan 8.230 nan 0.000 0.409 97 S N 3.596 119.232 115.700 -0.108 0.000 2.500 97 S HA 0.629 5.092 4.470 -0.011 0.000 0.301 97 S C -2.179 172.314 174.600 -0.179 0.000 1.092 97 S CA -1.339 56.810 58.200 -0.085 0.000 1.030 97 S CB 1.903 65.081 63.200 -0.037 0.000 1.031 97 S HN 0.442 nan 8.310 nan 0.000 0.483 98 P HA 0.192 nan 4.420 nan 0.000 0.257 98 P C 1.138 178.213 177.300 -0.374 0.000 1.241 98 P CA -0.102 62.677 63.100 -0.536 0.000 0.816 98 P CB 0.240 31.413 31.700 -0.879 0.000 1.150 99 R N 1.596 122.037 120.500 -0.099 0.000 2.097 99 R HA -0.162 4.171 4.340 -0.011 0.000 0.236 99 R C 2.390 178.714 176.300 0.040 0.000 1.135 99 R CA 2.259 58.389 56.100 0.050 0.000 0.934 99 R CB -0.315 30.038 30.300 0.089 0.000 0.846 99 R HN 0.133 nan 8.270 nan 0.000 0.431 100 E N -0.199 120.006 120.200 0.009 0.000 2.072 100 E HA -0.115 4.228 4.350 -0.011 0.000 0.190 100 E C 1.988 178.610 176.600 0.037 0.000 0.982 100 E CA 0.939 57.353 56.400 0.023 0.000 0.803 100 E CB -0.597 29.105 29.700 0.004 0.000 0.755 100 E HN 0.233 nan 8.360 nan 0.000 0.453 101 V N 0.601 120.527 119.914 0.021 0.000 3.078 101 V HA -0.171 3.942 4.120 -0.011 0.000 0.265 101 V C 0.652 176.990 176.094 0.406 0.000 1.122 101 V CA 1.135 63.496 62.300 0.101 0.000 1.141 101 V CB -0.703 31.150 31.823 0.050 0.000 0.735 101 V HN 0.212 nan 8.190 nan 0.000 0.498 102 Y N -1.178 119.065 120.300 -0.095 0.000 2.660 102 Y HA 0.232 4.775 4.550 -0.011 0.000 0.254 102 Y C 2.108 177.876 175.900 -0.219 0.000 1.176 102 Y CA -0.192 57.787 58.100 -0.202 0.000 1.195 102 Y CB -0.016 38.104 38.460 -0.567 0.000 1.190 102 Y HN 0.327 nan 8.280 nan 0.000 0.535 103 S N -0.857 114.879 115.700 0.060 0.000 2.527 103 S HA -0.113 4.351 4.470 -0.011 0.000 0.222 103 S C 1.699 176.249 174.600 -0.082 0.000 0.985 103 S CA 0.171 58.377 58.200 0.009 0.000 0.921 103 S CB -1.151 62.078 63.200 0.048 0.000 0.772 103 S HN 0.388 nan 8.310 nan 0.000 0.529 104 F N 0.595 120.468 119.950 -0.128 0.000 2.546 104 F HA 0.380 4.900 4.527 -0.012 0.000 0.298 104 F C 1.766 177.427 175.800 -0.231 0.000 1.120 104 F CA 0.228 58.118 58.000 -0.183 0.000 1.456 104 F CB -0.604 38.262 39.000 -0.223 0.000 1.088 104 F HN 0.144 nan 8.300 nan 0.000 0.572 105 M N -0.033 118.957 119.600 -1.017 0.000 2.428 105 M HA 0.045 4.518 4.480 -0.011 0.000 0.239 105 M C 1.764 177.653 176.300 -0.685 0.000 1.121 105 M CA -0.000 54.675 55.300 -1.040 0.000 1.019 105 M CB 0.158 31.907 32.600 -1.418 0.000 1.485 105 M HN 0.133 nan 8.290 nan 0.000 0.484 106 V N 1.539 121.253 119.914 -0.333 0.000 2.317 106 V HA -0.212 3.901 4.120 -0.011 0.000 0.251 106 V C -0.659 175.354 176.094 -0.135 0.000 1.065 106 V CA 2.088 64.314 62.300 -0.122 0.000 1.049 106 V CB -1.877 29.930 31.823 -0.027 0.000 0.651 106 V HN 0.307 nan 8.190 nan 0.000 0.450 107 P HA -0.103 nan 4.420 nan 0.000 0.220 107 P C 1.703 178.906 177.300 -0.163 0.000 1.144 107 P CA 1.173 64.193 63.100 -0.133 0.000 0.800 107 P CB 0.031 31.645 31.700 -0.144 0.000 0.772 108 V N -1.850 117.882 119.914 -0.304 0.000 2.403 108 V HA -0.081 4.032 4.120 -0.011 0.000 0.239 108 V C 2.095 178.095 176.094 -0.156 0.000 1.041 108 V CA 1.220 63.326 62.300 -0.324 0.000 1.051 108 V CB -1.134 30.322 31.823 -0.612 0.000 0.704 108 V HN 0.004 nan 8.190 nan 0.000 0.472 109 F N 0.930 120.801 119.950 -0.133 0.000 2.126 109 F HA 0.225 4.745 4.527 -0.012 0.000 0.299 109 F C 1.448 177.177 175.800 -0.119 0.000 1.096 109 F CA 0.952 58.893 58.000 -0.099 0.000 1.255 109 F CB -0.298 38.663 39.000 -0.064 0.000 0.997 109 F HN 0.424 nan 8.300 nan 0.000 0.479 110 G N 0.296 109.158 108.800 0.104 0.000 2.570 110 G HA2 -0.129 3.824 3.960 -0.011 0.000 0.686 110 G HA3 -0.129 3.824 3.960 -0.011 0.000 0.686 110 G C -1.072 173.960 174.900 0.220 0.000 1.257 110 G CA -1.201 43.960 45.100 0.101 0.000 0.846 110 G HN -0.014 nan 8.290 nan 0.000 0.627 111 E N 0.433 120.832 120.200 0.331 0.000 2.493 111 E HA 0.383 4.726 4.350 -0.011 0.000 0.255 111 E C 1.327 178.078 176.600 0.252 0.000 0.999 111 E CA 1.354 57.887 56.400 0.221 0.000 0.934 111 E CB 0.544 30.302 29.700 0.097 0.000 0.940 111 E HN 2.266 nan 8.360 nan 0.000 0.473 112 G N 2.186 111.076 108.800 0.149 0.000 2.246 112 G HA2 -0.247 3.707 3.960 -0.011 0.000 0.273 112 G HA3 -0.247 3.707 3.960 -0.011 0.000 0.273 112 G C 0.041 175.006 174.900 0.108 0.000 1.055 112 G CA 0.376 45.542 45.100 0.109 0.000 0.851 112 G HN 0.339 nan 8.290 nan 0.000 0.500 113 V N -1.071 118.904 119.914 0.102 0.000 2.914 113 V HA 0.918 5.031 4.120 -0.011 0.000 0.314 113 V C 1.347 177.400 176.094 -0.069 0.000 1.084 113 V CA 0.116 62.431 62.300 0.024 0.000 0.963 113 V CB 1.072 32.896 31.823 0.003 0.000 1.025 113 V HN 2.235 nan 8.190 nan 0.000 0.432 114 A N 2.240 124.925 122.820 -0.225 0.000 5.391 114 A HA -0.314 3.999 4.320 -0.011 0.000 0.315 114 A C 1.053 178.419 177.584 -0.362 0.000 1.874 114 A CA 2.240 53.974 52.037 -0.505 0.000 0.714 114 A CB -2.022 16.420 19.000 -0.931 0.000 1.335 114 A HN 1.101 nan 8.150 nan 0.000 0.382 115 Y N -0.249 120.036 120.300 -0.025 0.000 2.224 115 Y HA 0.040 4.583 4.550 -0.011 0.000 0.289 115 Y C 3.000 178.945 175.900 0.075 0.000 1.146 115 Y CA 2.011 60.152 58.100 0.068 0.000 1.182 115 Y CB -0.604 37.957 38.460 0.168 0.000 0.983 115 Y HN 0.754 nan 8.280 nan 0.000 0.524 116 A N 0.772 123.721 122.820 0.216 0.000 1.940 116 A HA 0.016 4.329 4.320 -0.011 0.000 0.219 116 A C 1.713 179.352 177.584 0.093 0.000 1.176 116 A CA 0.931 53.057 52.037 0.149 0.000 0.631 116 A CB -1.165 17.921 19.000 0.143 0.000 0.814 116 A HN 0.313 nan 8.150 nan 0.000 0.446 117 A N -0.107 122.746 122.820 0.055 0.000 2.386 117 A HA 0.506 4.819 4.320 -0.011 0.000 0.246 117 A C -2.342 175.258 177.584 0.027 0.000 1.089 117 A CA -1.120 50.931 52.037 0.022 0.000 0.790 117 A CB -0.421 18.570 19.000 -0.015 0.000 1.042 117 A HN 0.247 nan 8.150 nan 0.000 0.497 118 P HA 0.070 nan 4.420 nan 0.000 0.272 118 P C 0.319 177.660 177.300 0.069 0.000 1.223 118 P CA 0.040 63.172 63.100 0.053 0.000 0.784 118 P CB 0.230 31.947 31.700 0.028 0.000 0.923 119 Y N 6.743 127.035 120.300 -0.012 0.000 2.165 119 Y HA -0.138 4.405 4.550 -0.012 0.000 0.286 119 Y C -1.046 174.834 175.900 -0.032 0.000 1.155 119 Y CA 1.898 59.993 58.100 -0.010 0.000 1.164 119 Y CB -2.418 36.041 38.460 -0.002 0.000 0.978 119 Y HN 0.333 nan 8.280 nan 0.000 0.513 120 P HA -0.165 nan 4.420 nan 0.000 0.216 120 P C 1.381 178.514 177.300 -0.280 0.000 1.153 120 P CA 1.935 64.847 63.100 -0.312 0.000 0.848 120 P CB -0.086 31.690 31.700 0.127 0.000 0.787 121 R N -0.341 120.062 120.500 -0.162 0.000 2.081 121 R HA -0.024 4.309 4.340 -0.011 0.000 0.235 121 R C 2.577 178.792 176.300 -0.142 0.000 1.131 121 R CA 1.491 57.494 56.100 -0.161 0.000 0.960 121 R CB -1.561 28.652 30.300 -0.145 0.000 0.856 121 R HN 0.141 nan 8.270 nan 0.000 0.436 122 M N -0.447 119.042 119.600 -0.186 0.000 2.059 122 M HA -0.189 4.284 4.480 -0.011 0.000 0.259 122 M C 2.065 178.191 176.300 -0.290 0.000 1.072 122 M CA 1.904 57.075 55.300 -0.214 0.000 1.117 122 M CB -0.198 32.294 32.600 -0.179 0.000 1.320 122 M HN 0.000 nan 8.290 nan 0.000 0.408 123 R N 0.814 121.061 120.500 -0.421 0.000 2.117 123 R HA -0.146 4.187 4.340 -0.011 0.000 0.243 123 R C 1.784 177.858 176.300 -0.377 0.000 1.143 123 R CA 2.256 58.096 56.100 -0.433 0.000 0.968 123 R CB -0.652 29.267 30.300 -0.635 0.000 0.863 123 R HN 0.613 nan 8.270 nan 0.000 0.444 124 E N -0.289 119.692 120.200 -0.365 0.000 2.051 124 E HA -0.227 4.116 4.350 -0.011 0.000 0.192 124 E C 2.120 178.281 176.600 -0.731 0.000 0.991 124 E CA 1.327 57.428 56.400 -0.499 0.000 0.799 124 E CB -0.147 29.414 29.700 -0.231 0.000 0.748 124 E HN 0.488 nan 8.360 nan 0.000 0.449 125 Q N 0.645 120.257 119.800 -0.314 0.000 2.045 125 Q HA -0.182 4.152 4.340 -0.011 0.000 0.206 125 Q C 2.434 178.324 176.000 -0.185 0.000 0.991 125 Q CA 1.256 56.986 55.803 -0.122 0.000 0.851 125 Q CB -0.223 28.509 28.738 -0.010 0.000 0.911 125 Q HN 0.309 nan 8.270 nan 0.000 0.418 126 L N 0.789 121.871 121.223 -0.234 0.000 2.083 126 L HA -0.208 4.125 4.340 -0.011 0.000 0.209 126 L C 1.892 178.662 176.870 -0.167 0.000 1.083 126 L CA 0.720 55.447 54.840 -0.188 0.000 0.752 126 L CB -0.405 41.537 42.059 -0.195 0.000 0.899 126 L HN 0.274 nan 8.230 nan 0.000 0.433 127 N N -0.138 118.398 118.700 -0.272 0.000 2.223 127 N HA -0.151 4.583 4.740 -0.011 0.000 0.185 127 N C 1.721 177.144 175.510 -0.145 0.000 1.016 127 N CA 1.277 54.181 53.050 -0.243 0.000 0.863 127 N CB -0.316 37.969 38.487 -0.336 0.000 0.983 127 N HN 0.285 nan 8.380 nan 0.000 0.429 128 F N 0.224 120.113 119.950 -0.102 0.000 2.051 128 F HA -0.147 4.373 4.527 -0.011 0.000 0.296 128 F C 2.172 177.914 175.800 -0.097 0.000 1.122 128 F CA 0.191 58.123 58.000 -0.113 0.000 1.201 128 F CB -0.393 38.518 39.000 -0.148 0.000 0.978 128 F HN 0.032 nan 8.300 nan 0.000 0.472 129 L N 0.962 122.244 121.223 0.099 0.000 2.081 129 L HA -0.195 4.138 4.340 -0.011 0.000 0.212 129 L C 2.400 179.272 176.870 0.004 0.000 1.080 129 L CA 1.827 56.682 54.840 0.024 0.000 0.754 129 L CB -1.202 40.856 42.059 -0.002 0.000 0.893 129 L HN 0.092 nan 8.230 nan 0.000 0.433 130 A N -0.694 122.126 122.820 -0.001 0.000 1.892 130 A HA -0.270 4.043 4.320 -0.011 0.000 0.218 130 A C 2.171 179.755 177.584 0.001 0.000 1.188 130 A CA 2.065 54.102 52.037 -0.000 0.000 0.631 130 A CB -0.709 18.279 19.000 -0.021 0.000 0.822 130 A HN 0.636 nan 8.150 nan 0.000 0.447 131 E N -0.410 119.795 120.200 0.008 0.000 2.268 131 E HA -0.114 4.229 4.350 -0.011 0.000 0.195 131 E C 1.138 177.717 176.600 -0.035 0.000 0.995 131 E CA 0.776 57.176 56.400 0.000 0.000 0.836 131 E CB -0.025 29.692 29.700 0.029 0.000 0.763 131 E HN 0.522 nan 8.360 nan 0.000 0.491 132 E N -0.002 120.172 120.200 -0.044 0.000 2.494 132 E HA 0.021 4.364 4.350 -0.011 0.000 0.193 132 E C 0.972 177.478 176.600 -0.156 0.000 1.074 132 E CA 0.386 56.729 56.400 -0.095 0.000 0.867 132 E CB 0.415 30.069 29.700 -0.078 0.000 0.924 132 E HN 0.304 nan 8.360 nan 0.000 0.502 133 L N 0.449 121.605 121.223 -0.112 0.000 3.298 133 L HA 0.100 4.433 4.340 -0.011 0.000 0.296 133 L C 0.659 177.542 176.870 0.022 0.000 1.237 133 L CA -0.169 54.607 54.840 -0.107 0.000 1.038 133 L CB 0.646 42.690 42.059 -0.025 0.000 1.423 133 L HN -0.066 nan 8.230 nan 0.000 0.605 134 T N -2.277 112.272 114.554 -0.008 0.000 2.856 134 T HA 0.113 4.456 4.350 -0.011 0.000 0.306 134 T C 1.632 176.441 174.700 0.183 0.000 1.062 134 T CA -0.073 62.075 62.100 0.079 0.000 1.083 134 T CB 1.527 70.409 68.868 0.023 0.000 0.984 134 T HN 0.034 nan 8.240 nan 0.000 0.542 135 V N -0.614 119.486 119.914 0.310 0.000 2.720 135 V HA 0.017 4.130 4.120 -0.011 0.000 0.256 135 V C 2.690 178.927 176.094 0.238 0.000 1.082 135 V CA 1.428 64.020 62.300 0.485 0.000 1.101 135 V CB -1.951 30.053 31.823 0.301 0.000 0.693 135 V HN 1.048 nan 8.190 nan 0.000 0.479 136 A N -0.343 122.501 122.820 0.041 0.000 2.216 136 A HA -0.001 4.312 4.320 -0.011 0.000 0.214 136 A C 2.022 179.493 177.584 -0.189 0.000 1.160 136 A CA 1.136 53.123 52.037 -0.083 0.000 0.725 136 A CB -0.348 18.616 19.000 -0.060 0.000 0.784 136 A HN 0.499 nan 8.150 nan 0.000 0.472 137 K N -0.876 119.344 120.400 -0.301 0.000 2.358 137 K HA 0.194 4.507 4.320 -0.011 0.000 0.200 137 K C -0.830 175.148 176.600 -1.037 0.000 1.030 137 K CA -0.019 55.942 56.287 -0.544 0.000 1.097 137 K CB 0.088 32.264 32.500 -0.541 0.000 0.862 137 K HN 0.503 nan 8.250 nan 0.000 0.534 138 F N 2.133 121.651 119.950 -0.720 0.000 2.573 138 F HA 0.166 4.686 4.527 -0.011 0.000 0.349 138 F C 1.874 177.378 175.800 -0.493 0.000 1.213 138 F CA -0.243 57.242 58.000 -0.858 0.000 1.300 138 F CB 0.443 39.182 39.000 -0.434 0.000 1.661 138 F HN -0.067 nan 8.300 nan 0.000 0.616 139 Q N 2.258 121.925 119.800 -0.221 0.000 2.089 139 Q HA -0.127 4.206 4.340 -0.011 0.000 0.195 139 Q C 0.718 176.768 176.000 0.082 0.000 0.963 139 Q CA 1.712 57.481 55.803 -0.057 0.000 0.834 139 Q CB 0.127 28.839 28.738 -0.043 0.000 0.906 139 Q HN 0.625 nan 8.270 nan 0.000 0.452 140 N N -1.220 117.613 118.700 0.221 0.000 2.299 140 N HA 0.077 4.810 4.740 -0.011 0.000 0.246 140 N C 0.504 176.220 175.510 0.344 0.000 1.254 140 N CA -0.190 52.995 53.050 0.225 0.000 0.879 140 N CB -0.501 38.067 38.487 0.136 0.000 1.214 140 N HN -0.069 nan 8.380 nan 0.000 0.510 141 F N 1.676 121.712 119.950 0.144 0.000 2.069 141 F HA 0.014 4.534 4.527 -0.011 0.000 0.298 141 F C 2.551 178.438 175.800 0.144 0.000 1.113 141 F CA 1.057 59.174 58.000 0.195 0.000 1.214 141 F CB -0.953 38.296 39.000 0.414 0.000 0.978 141 F HN 0.266 nan 8.300 nan 0.000 0.474 142 A N 0.521 123.545 122.820 0.341 0.000 1.869 142 A HA -0.210 4.103 4.320 -0.011 0.000 0.218 142 A C 0.027 177.680 177.584 0.115 0.000 1.203 142 A CA 2.258 54.399 52.037 0.174 0.000 0.638 142 A CB -2.171 16.910 19.000 0.136 0.000 0.831 142 A HN 0.259 nan 8.150 nan 0.000 0.450 143 P HA -0.090 nan 4.420 nan 0.000 0.216 143 P C 1.699 179.048 177.300 0.082 0.000 1.150 143 P CA 1.799 64.952 63.100 0.087 0.000 0.837 143 P CB -0.140 31.606 31.700 0.078 0.000 0.786 144 S N -0.859 114.883 115.700 0.070 0.000 2.383 144 S HA -0.099 4.364 4.470 -0.011 0.000 0.227 144 S C 1.844 176.468 174.600 0.039 0.000 1.026 144 S CA 1.026 59.246 58.200 0.035 0.000 0.981 144 S CB -1.034 62.142 63.200 -0.041 0.000 0.818 144 S HN 0.126 nan 8.310 nan 0.000 0.472 145 I N 1.505 122.089 120.570 0.023 0.000 2.252 145 I HA -0.228 3.935 4.170 -0.011 0.000 0.245 145 I C 2.684 178.804 176.117 0.006 0.000 1.102 145 I CA 1.164 62.458 61.300 -0.009 0.000 1.385 145 I CB -0.404 37.584 38.000 -0.018 0.000 1.064 145 I HN 0.316 nan 8.210 nan 0.000 0.414 146 Q N -0.197 119.627 119.800 0.040 0.000 2.020 146 Q HA -0.278 4.055 4.340 -0.011 0.000 0.202 146 Q C 2.229 178.265 176.000 0.060 0.000 0.982 146 Q CA 1.992 57.822 55.803 0.046 0.000 0.838 146 Q CB -0.387 28.389 28.738 0.062 0.000 0.899 146 Q HN 0.529 nan 8.270 nan 0.000 0.423 147 H N 1.011 120.081 119.070 -0.000 0.000 2.289 147 H HA -0.182 4.367 4.556 -0.011 0.000 0.294 147 H C 1.912 177.234 175.328 -0.011 0.000 1.095 147 H CA 2.072 58.119 56.048 -0.001 0.000 1.256 147 H CB 0.172 29.932 29.762 -0.003 0.000 1.359 147 H HN 0.164 nan 8.280 nan 0.000 0.487 148 E N -0.064 120.109 120.200 -0.046 0.000 2.031 148 E HA -0.122 4.221 4.350 -0.011 0.000 0.193 148 E C 2.675 179.206 176.600 -0.115 0.000 0.994 148 E CA 1.280 57.614 56.400 -0.109 0.000 0.800 148 E CB -0.704 28.959 29.700 -0.062 0.000 0.752 148 E HN 0.402 nan 8.360 nan 0.000 0.447 149 V N 1.268 121.128 119.914 -0.090 0.000 2.469 149 V HA -0.245 3.868 4.120 -0.011 0.000 0.251 149 V C 2.350 178.401 176.094 -0.073 0.000 1.064 149 V CA 1.833 64.077 62.300 -0.094 0.000 1.066 149 V CB -0.457 31.329 31.823 -0.062 0.000 0.667 149 V HN 0.163 nan 8.190 nan 0.000 0.461 150 R N -0.398 120.062 120.500 -0.067 0.000 2.127 150 R HA -0.017 4.316 4.340 -0.011 0.000 0.217 150 R C 2.410 178.642 176.300 -0.112 0.000 1.074 150 R CA 0.698 56.767 56.100 -0.052 0.000 0.991 150 R CB -0.188 30.103 30.300 -0.014 0.000 0.895 150 R HN 0.423 nan 8.270 nan 0.000 0.450 151 K N 0.242 120.529 120.400 -0.190 0.000 2.097 151 K HA -0.144 4.170 4.320 -0.011 0.000 0.205 151 K C 1.711 178.219 176.600 -0.153 0.000 1.050 151 K CA 1.193 57.357 56.287 -0.205 0.000 0.938 151 K CB -0.034 32.285 32.500 -0.301 0.000 0.718 151 K HN 0.068 nan 8.250 nan 0.000 0.442 152 F N 1.340 121.115 119.950 -0.293 0.000 2.128 152 F HA -0.100 4.420 4.527 -0.011 0.000 0.295 152 F C 2.073 177.558 175.800 -0.525 0.000 1.100 152 F CA 1.319 59.099 58.000 -0.366 0.000 1.260 152 F CB -0.054 38.712 39.000 -0.390 0.000 1.009 152 F HN -0.056 nan 8.300 nan 0.000 0.476 153 M N 0.282 119.637 119.600 -0.407 0.000 2.080 153 M HA -0.251 4.222 4.480 -0.011 0.000 0.260 153 M C 2.114 178.223 176.300 -0.319 0.000 1.068 153 M CA 2.009 56.950 55.300 -0.599 0.000 1.109 153 M CB -0.590 31.867 32.600 -0.238 0.000 1.342 153 M HN 0.035 nan 8.290 nan 0.000 0.405 154 K N 0.226 120.527 120.400 -0.165 0.000 2.555 154 K HA 0.027 4.340 4.320 -0.011 0.000 0.193 154 K C 1.174 177.689 176.600 -0.141 0.000 1.032 154 K CA 0.779 57.018 56.287 -0.080 0.000 1.004 154 K CB 0.165 32.640 32.500 -0.041 0.000 0.804 154 K HN 0.301 nan 8.250 nan 0.000 0.496 155 A N -0.049 122.601 122.820 -0.282 0.000 2.138 155 A HA 0.169 4.482 4.320 -0.011 0.000 0.203 155 A C 1.132 178.504 177.584 -0.354 0.000 1.286 155 A CA 0.018 51.885 52.037 -0.284 0.000 0.929 155 A CB 0.206 19.026 19.000 -0.299 0.000 0.975 155 A HN 0.379 nan 8.150 nan 0.000 0.480 156 N N -1.960 116.394 118.700 -0.577 0.000 2.257 156 N HA 0.054 4.787 4.740 -0.011 0.000 0.200 156 N C -0.825 174.597 175.510 -0.146 0.000 1.163 156 N CA -0.033 52.712 53.050 -0.509 0.000 0.891 156 N CB 0.578 38.465 38.487 -1.001 0.000 1.067 156 N HN 0.486 nan 8.380 nan 0.000 0.497 157 W N 2.655 123.716 121.300 -0.398 0.000 1.950 157 W HA 0.344 4.997 4.660 -0.012 0.000 0.289 157 W C 0.230 176.683 176.519 -0.110 0.000 0.883 157 W CA -1.005 56.034 57.345 -0.509 0.000 2.031 157 W CB -0.803 28.018 29.460 -1.065 0.000 2.266 157 W HN 0.114 nan 8.180 nan 0.000 0.400 158 N N 0.258 119.073 118.700 0.191 0.000 2.322 158 N HA -0.016 4.717 4.740 -0.011 0.000 0.181 158 N C 0.432 176.061 175.510 0.199 0.000 1.088 158 N CA 0.124 53.276 53.050 0.169 0.000 0.885 158 N CB 0.284 38.816 38.487 0.076 0.000 1.013 158 N HN 0.082 nan 8.380 nan 0.000 0.472 159 K N 0.683 121.240 120.400 0.262 0.000 2.187 159 K HA 0.063 4.376 4.320 -0.011 0.000 0.247 159 K C 0.165 176.897 176.600 0.220 0.000 1.019 159 K CA -0.213 56.196 56.287 0.202 0.000 0.893 159 K CB 0.556 33.159 32.500 0.172 0.000 1.025 159 K HN -0.129 nan 8.250 nan 0.000 0.500 160 D N 0.802 121.264 120.400 0.103 0.000 2.123 160 D HA -0.160 4.473 4.640 -0.011 0.000 0.196 160 D C 0.241 176.567 176.300 0.043 0.000 0.992 160 D CA 1.523 55.558 54.000 0.059 0.000 0.833 160 D CB 0.079 40.882 40.800 0.006 0.000 0.954 160 D HN 0.624 nan 8.370 nan 0.000 0.455 161 E N -1.689 118.476 120.200 -0.059 0.000 2.407 161 E HA 0.634 4.977 4.350 -0.011 0.000 0.279 161 E C -0.593 175.643 176.600 -0.607 0.000 1.012 161 E CA -1.207 54.973 56.400 -0.367 0.000 0.800 161 E CB 1.901 31.430 29.700 -0.285 0.000 1.276 161 E HN 0.036 nan 8.360 nan 0.000 0.452 162 G N 0.386 108.405 108.800 -1.301 0.000 2.576 162 G HA2 0.359 4.312 3.960 -0.011 0.000 0.290 162 G HA3 0.359 4.312 3.960 -0.011 0.000 0.290 162 G C -1.799 172.739 174.900 -0.602 0.000 1.442 162 G CA -0.810 43.822 45.100 -0.780 0.000 0.792 162 G HN 0.584 nan 8.290 nan 0.000 0.491 163 E N -0.452 119.636 120.200 -0.186 0.000 2.175 163 E HA 0.673 5.016 4.350 -0.011 0.000 0.278 163 E C -0.240 176.403 176.600 0.071 0.000 0.969 163 E CA -0.751 55.610 56.400 -0.066 0.000 0.796 163 E CB 1.247 30.920 29.700 -0.045 0.000 1.104 163 E HN 0.648 nan 8.360 nan 0.000 0.395 164 I N 0.764 121.394 120.570 0.100 0.000 3.004 164 I HA 0.439 4.602 4.170 -0.011 0.000 0.305 164 I C -1.297 174.884 176.117 0.107 0.000 1.312 164 I CA -1.193 60.202 61.300 0.159 0.000 0.992 164 I CB 2.076 40.243 38.000 0.279 0.000 1.282 164 I HN 0.305 nan 8.210 nan 0.000 0.449 165 N N 3.317 122.079 118.700 0.104 0.000 2.437 165 N HA 0.186 4.919 4.740 -0.011 0.000 0.243 165 N C 0.403 175.951 175.510 0.064 0.000 1.041 165 N CA -0.206 52.874 53.050 0.050 0.000 0.940 165 N CB 1.252 39.756 38.487 0.029 0.000 1.133 165 N HN 0.845 nan 8.380 nan 0.000 0.506 166 I N 4.685 125.263 120.570 0.015 0.000 2.454 166 I HA -0.167 3.996 4.170 -0.011 0.000 0.254 166 I C 1.804 177.890 176.117 -0.052 0.000 1.156 166 I CA 0.732 62.032 61.300 0.001 0.000 1.433 166 I CB -0.167 37.761 38.000 -0.121 0.000 1.082 166 I HN 0.603 nan 8.210 nan 0.000 0.432 167 L N 0.324 121.487 121.223 -0.100 0.000 2.027 167 L HA -0.194 4.139 4.340 -0.011 0.000 0.206 167 L C 2.033 178.858 176.870 -0.075 0.000 1.074 167 L CA 1.962 56.727 54.840 -0.126 0.000 0.745 167 L CB -0.994 40.970 42.059 -0.159 0.000 0.898 167 L HN 0.213 nan 8.230 nan 0.000 0.433 168 D N -0.240 120.143 120.400 -0.028 0.000 2.117 168 D HA -0.176 4.457 4.640 -0.011 0.000 0.197 168 D C 1.726 178.025 176.300 -0.001 0.000 0.987 168 D CA 1.529 55.529 54.000 -0.000 0.000 0.829 168 D CB -0.162 40.662 40.800 0.040 0.000 0.961 168 D HN 0.444 nan 8.370 nan 0.000 0.460 169 D N -0.435 119.994 120.400 0.049 0.000 2.149 169 D HA -0.066 4.567 4.640 -0.011 0.000 0.201 169 D C 2.115 178.233 176.300 -0.303 0.000 0.972 169 D CA 0.433 54.436 54.000 0.005 0.000 0.835 169 D CB -0.432 40.589 40.800 0.367 0.000 0.966 169 D HN 0.194 nan 8.370 nan 0.000 0.476 170 C N -0.137 119.063 119.300 -0.167 0.000 2.440 170 C HA -0.056 4.397 4.460 -0.011 0.000 0.278 170 C C 2.934 177.790 174.990 -0.223 0.000 1.295 170 C CA 0.821 59.717 59.018 -0.204 0.000 1.738 170 C CB -0.817 26.840 27.740 -0.138 0.000 1.987 170 C HN 0.331 nan 8.230 nan 0.000 0.492 171 S N 0.652 116.246 115.700 -0.177 0.000 2.359 171 S HA -0.163 4.301 4.470 -0.011 0.000 0.224 171 S C 2.059 176.543 174.600 -0.194 0.000 1.035 171 S CA 1.779 59.885 58.200 -0.157 0.000 1.018 171 S CB -0.326 62.810 63.200 -0.106 0.000 0.876 171 S HN 0.620 nan 8.310 nan 0.000 0.448 172 A N 1.564 124.234 122.820 -0.251 0.000 1.858 172 A HA -0.060 4.253 4.320 -0.011 0.000 0.216 172 A C 2.294 179.639 177.584 -0.398 0.000 1.190 172 A CA 1.819 53.680 52.037 -0.293 0.000 0.617 172 A CB -0.784 18.026 19.000 -0.317 0.000 0.827 172 A HN 0.630 nan 8.150 nan 0.000 0.443 173 M N -0.686 118.543 119.600 -0.618 0.000 2.149 173 M HA -0.141 4.333 4.480 -0.011 0.000 0.261 173 M C 1.928 178.059 176.300 -0.282 0.000 1.064 173 M CA 1.194 56.190 55.300 -0.506 0.000 1.102 173 M CB -0.435 31.841 32.600 -0.539 0.000 1.369 173 M HN 0.332 nan 8.290 nan 0.000 0.408 174 I N -0.274 120.155 120.570 -0.235 0.000 2.233 174 I HA -0.200 3.963 4.170 -0.011 0.000 0.243 174 I C 2.406 178.441 176.117 -0.137 0.000 1.093 174 I CA 1.262 62.465 61.300 -0.162 0.000 1.380 174 I CB -0.919 37.001 38.000 -0.135 0.000 1.067 174 I HN 0.256 nan 8.210 nan 0.000 0.413 175 I N 1.748 122.237 120.570 -0.135 0.000 2.394 175 I HA -0.232 3.931 4.170 -0.011 0.000 0.251 175 I C 1.991 178.029 176.117 -0.132 0.000 1.136 175 I CA 1.467 62.706 61.300 -0.102 0.000 1.425 175 I CB -0.572 37.400 38.000 -0.046 0.000 1.079 175 I HN 0.170 nan 8.210 nan 0.000 0.425 176 N N 0.004 118.622 118.700 -0.136 0.000 2.188 176 N HA -0.129 4.604 4.740 -0.011 0.000 0.184 176 N C 1.895 177.321 175.510 -0.140 0.000 1.018 176 N CA 1.952 54.928 53.050 -0.124 0.000 0.858 176 N CB -0.835 37.585 38.487 -0.112 0.000 0.989 176 N HN 0.567 nan 8.380 nan 0.000 0.426 177 T N -2.025 112.442 114.554 -0.145 0.000 2.942 177 T HA 0.205 4.548 4.350 -0.011 0.000 0.265 177 T C 1.982 176.593 174.700 -0.148 0.000 1.062 177 T CA 0.882 62.901 62.100 -0.134 0.000 1.139 177 T CB -0.286 68.505 68.868 -0.127 0.000 0.883 177 T HN 0.134 nan 8.240 nan 0.000 0.468 178 A N 0.956 123.695 122.820 -0.136 0.000 1.855 178 A HA 0.015 4.329 4.320 -0.011 0.000 0.215 178 A C 2.750 180.104 177.584 -0.383 0.000 1.191 178 A CA 1.320 53.296 52.037 -0.102 0.000 0.613 178 A CB -1.432 17.533 19.000 -0.059 0.000 0.829 178 A HN 0.660 nan 8.150 nan 0.000 0.442 179 C N -1.245 117.731 119.300 -0.540 0.000 2.413 179 C HA -0.132 4.321 4.460 -0.011 0.000 0.276 179 C C 2.877 177.580 174.990 -0.478 0.000 1.248 179 C CA 1.540 60.045 59.018 -0.856 0.000 1.742 179 C CB -1.163 26.215 27.740 -0.604 0.000 2.017 179 C HN 0.747 nan 8.230 nan 0.000 0.481 180 Q N -0.144 119.486 119.800 -0.283 0.000 2.096 180 Q HA -0.166 4.167 4.340 -0.011 0.000 0.204 180 Q C 2.151 177.999 176.000 -0.253 0.000 0.982 180 Q CA 2.163 57.855 55.803 -0.185 0.000 0.850 180 Q CB -0.587 28.082 28.738 -0.116 0.000 0.901 180 Q HN 0.716 nan 8.270 nan 0.000 0.422 181 C N -1.083 117.985 119.300 -0.388 0.000 2.457 181 C HA 0.066 4.519 4.460 -0.011 0.000 0.278 181 C C 2.353 176.997 174.990 -0.577 0.000 1.309 181 C CA 0.449 59.022 59.018 -0.741 0.000 1.735 181 C CB -0.767 26.317 27.740 -1.094 0.000 1.992 181 C HN 0.501 nan 8.230 nan 0.000 0.493 182 L N -1.945 119.057 121.223 -0.368 0.000 2.362 182 L HA 0.252 4.585 4.340 -0.011 0.000 0.204 182 L C 0.519 177.457 176.870 0.112 0.000 1.060 182 L CA 0.295 55.042 54.840 -0.155 0.000 0.827 182 L CB -0.381 41.551 42.059 -0.211 0.000 1.027 182 L HN 0.209 nan 8.230 nan 0.000 0.474 183 F N 1.216 121.062 119.950 -0.173 0.000 2.438 183 F HA 0.297 4.817 4.527 -0.011 0.000 0.356 183 F C 1.345 177.084 175.800 -0.102 0.000 1.099 183 F CA -1.002 56.914 58.000 -0.141 0.000 1.185 183 F CB 0.638 39.541 39.000 -0.161 0.000 1.115 183 F HN -0.033 nan 8.300 nan 0.000 0.526 184 G N 2.035 110.893 108.800 0.096 0.000 2.699 184 G HA2 -0.056 3.897 3.960 -0.011 0.000 0.246 184 G HA3 -0.056 3.897 3.960 -0.011 0.000 0.246 184 G C 0.727 175.648 174.900 0.035 0.000 1.219 184 G CA -0.358 44.764 45.100 0.035 0.000 0.866 184 G HN 0.866 nan 8.290 nan 0.000 0.572 185 E N -0.296 119.913 120.200 0.015 0.000 2.110 185 E HA -0.206 4.137 4.350 -0.011 0.000 0.193 185 E C 1.993 178.600 176.600 0.012 0.000 0.988 185 E CA 1.644 58.053 56.400 0.014 0.000 0.804 185 E CB 0.017 29.719 29.700 0.004 0.000 0.745 185 E HN 0.632 nan 8.360 nan 0.000 0.458 186 D N 0.883 121.283 120.400 -0.001 0.000 2.117 186 D HA -0.214 4.420 4.640 -0.011 0.000 0.198 186 D C 2.158 178.450 176.300 -0.015 0.000 0.982 186 D CA 0.666 54.661 54.000 -0.009 0.000 0.828 186 D CB -0.673 40.116 40.800 -0.018 0.000 0.967 186 D HN 0.281 nan 8.370 nan 0.000 0.464 187 L N 0.709 121.913 121.223 -0.032 0.000 2.012 187 L HA -0.053 4.280 4.340 -0.011 0.000 0.210 187 L C 2.429 179.296 176.870 -0.006 0.000 1.073 187 L CA 1.680 56.477 54.840 -0.071 0.000 0.748 187 L CB -0.641 41.308 42.059 -0.183 0.000 0.891 187 L HN -0.150 nan 8.230 nan 0.000 0.431 188 R N -0.724 119.812 120.500 0.059 0.000 2.237 188 R HA -0.089 4.245 4.340 -0.011 0.000 0.219 188 R C 2.196 178.535 176.300 0.065 0.000 1.080 188 R CA 0.821 56.982 56.100 0.102 0.000 0.995 188 R CB -0.149 30.212 30.300 0.102 0.000 0.875 188 R HN 0.383 nan 8.270 nan 0.000 0.462 189 K N 0.141 120.564 120.400 0.038 0.000 2.062 189 K HA -0.062 4.251 4.320 -0.011 0.000 0.205 189 K C 1.966 178.585 176.600 0.031 0.000 1.051 189 K CA 1.048 57.353 56.287 0.030 0.000 0.941 189 K CB 0.074 32.584 32.500 0.017 0.000 0.719 189 K HN 0.161 nan 8.250 nan 0.000 0.440 190 R N 0.060 120.575 120.500 0.025 0.000 2.119 190 R HA 0.023 4.357 4.340 -0.011 0.000 0.222 190 R C 0.463 176.792 176.300 0.048 0.000 1.088 190 R CA 0.530 56.645 56.100 0.026 0.000 0.984 190 R CB 0.107 30.412 30.300 0.008 0.000 0.884 190 R HN 0.007 nan 8.270 nan 0.000 0.447 191 L N 2.161 123.426 121.223 0.070 0.000 2.563 191 L HA 0.190 4.523 4.340 -0.011 0.000 0.259 191 L C -1.188 175.783 176.870 0.168 0.000 1.034 191 L CA -0.751 54.164 54.840 0.125 0.000 0.899 191 L CB 1.062 43.211 42.059 0.150 0.000 1.159 191 L HN -0.015 nan 8.230 nan 0.000 0.456 192 D N 2.865 123.348 120.400 0.138 0.000 2.398 192 D HA 0.296 4.929 4.640 -0.011 0.000 0.247 192 D C 1.292 177.690 176.300 0.164 0.000 1.227 192 D CA 0.191 54.268 54.000 0.128 0.000 0.980 192 D CB 0.990 41.840 40.800 0.083 0.000 1.106 192 D HN 0.424 nan 8.370 nan 0.000 0.493 193 A N 0.078 122.962 122.820 0.106 0.000 1.940 193 A HA -0.242 4.071 4.320 -0.011 0.000 0.219 193 A C 2.215 179.881 177.584 0.136 0.000 1.176 193 A CA 2.003 54.098 52.037 0.096 0.000 0.631 193 A CB -0.760 18.242 19.000 0.004 0.000 0.814 193 A HN 0.654 nan 8.150 nan 0.000 0.446 194 R N -0.873 119.687 120.500 0.101 0.000 2.062 194 R HA -0.143 4.190 4.340 -0.011 0.000 0.231 194 R C 2.342 178.703 176.300 0.103 0.000 1.136 194 R CA 1.506 57.658 56.100 0.086 0.000 0.948 194 R CB -0.291 30.048 30.300 0.064 0.000 0.845 194 R HN 0.545 nan 8.270 nan 0.000 0.430 195 Q N -0.186 119.685 119.800 0.119 0.000 2.077 195 Q HA -0.233 4.101 4.340 -0.011 0.000 0.206 195 Q C 1.955 178.044 176.000 0.149 0.000 0.989 195 Q CA 1.689 57.563 55.803 0.117 0.000 0.853 195 Q CB -0.459 28.352 28.738 0.122 0.000 0.907 195 Q HN 0.374 nan 8.270 nan 0.000 0.418 196 F N 1.153 121.154 119.950 0.084 0.000 2.186 196 F HA -0.098 4.422 4.527 -0.012 0.000 0.299 196 F C 2.241 178.090 175.800 0.081 0.000 1.090 196 F CA 1.073 59.140 58.000 0.111 0.000 1.307 196 F CB -0.163 38.953 39.000 0.193 0.000 1.019 196 F HN 0.056 nan 8.300 nan 0.000 0.489 197 A N 0.038 122.954 122.820 0.159 0.000 1.908 197 A HA -0.267 4.046 4.320 -0.011 0.000 0.218 197 A C 2.129 179.696 177.584 -0.028 0.000 1.181 197 A CA 1.950 54.017 52.037 0.049 0.000 0.627 197 A CB -0.915 18.121 19.000 0.060 0.000 0.818 197 A HN 0.575 nan 8.150 nan 0.000 0.445 198 Q N -0.513 119.281 119.800 -0.011 0.000 2.014 198 Q HA -0.189 4.144 4.340 -0.011 0.000 0.207 198 Q C 2.169 178.125 176.000 -0.072 0.000 0.993 198 Q CA 1.771 57.561 55.803 -0.022 0.000 0.850 198 Q CB -0.395 28.344 28.738 0.002 0.000 0.916 198 Q HN 0.690 nan 8.270 nan 0.000 0.417 199 L N 0.467 121.604 121.223 -0.143 0.000 2.013 199 L HA -0.272 4.062 4.340 -0.011 0.000 0.212 199 L C 2.459 179.204 176.870 -0.208 0.000 1.073 199 L CA 1.126 55.847 54.840 -0.197 0.000 0.753 199 L CB -0.600 41.282 42.059 -0.296 0.000 0.890 199 L HN 0.342 nan 8.230 nan 0.000 0.432 200 L N -0.585 120.463 121.223 -0.293 0.000 1.990 200 L HA -0.279 4.054 4.340 -0.011 0.000 0.213 200 L C 2.910 179.798 176.870 0.030 0.000 1.072 200 L CA 1.468 56.244 54.840 -0.108 0.000 0.755 200 L CB -0.819 41.207 42.059 -0.054 0.000 0.889 200 L HN 0.301 nan 8.230 nan 0.000 0.432 201 A N 0.148 122.980 122.820 0.019 0.000 1.849 201 A HA -0.296 4.017 4.320 -0.011 0.000 0.217 201 A C 2.302 179.902 177.584 0.027 0.000 1.202 201 A CA 2.232 54.298 52.037 0.049 0.000 0.629 201 A CB -0.649 18.371 19.000 0.032 0.000 0.834 201 A HN 0.306 nan 8.150 nan 0.000 0.447 202 K N -1.370 119.029 120.400 -0.002 0.000 2.144 202 K HA -0.206 4.108 4.320 -0.011 0.000 0.209 202 K C 2.151 178.743 176.600 -0.013 0.000 1.047 202 K CA 2.145 58.428 56.287 -0.006 0.000 0.927 202 K CB -0.269 32.221 32.500 -0.017 0.000 0.716 202 K HN 0.569 nan 8.250 nan 0.000 0.454 203 M N 0.171 119.755 119.600 -0.026 0.000 2.216 203 M HA -0.113 4.360 4.480 -0.011 0.000 0.264 203 M C 1.770 178.038 176.300 -0.054 0.000 1.080 203 M CA 1.246 56.515 55.300 -0.051 0.000 1.153 203 M CB -0.049 32.506 32.600 -0.075 0.000 1.356 203 M HN 0.151 nan 8.290 nan 0.000 0.432 204 E N 0.276 120.484 120.200 0.014 0.000 2.512 204 E HA -0.061 4.282 4.350 -0.011 0.000 0.195 204 E C 1.432 178.052 176.600 0.034 0.000 1.083 204 E CA 1.041 57.469 56.400 0.047 0.000 0.873 204 E CB -0.220 29.654 29.700 0.289 0.000 0.897 204 E HN 0.438 nan 8.360 nan 0.000 0.514 205 S N 0.463 116.170 115.700 0.013 0.000 2.371 205 S HA -0.184 4.279 4.470 -0.011 0.000 0.224 205 S C 2.261 176.855 174.600 -0.009 0.000 1.029 205 S CA 0.727 58.933 58.200 0.010 0.000 0.978 205 S CB -0.499 62.707 63.200 0.011 0.000 0.833 205 S HN 0.574 nan 8.310 nan 0.000 0.466 206 C N 2.132 121.414 119.300 -0.032 0.000 2.425 206 C HA 0.271 4.725 4.460 -0.011 0.000 0.277 206 C C 1.293 176.259 174.990 -0.041 0.000 1.280 206 C CA -0.470 58.520 59.018 -0.048 0.000 1.744 206 C CB -1.844 25.850 27.740 -0.077 0.000 1.989 206 C HN 0.648 nan 8.230 nan 0.000 0.491 207 L N 2.010 123.211 121.223 -0.037 0.000 2.578 207 L HA 0.125 4.458 4.340 -0.011 0.000 0.279 207 L C -0.139 176.739 176.870 0.013 0.000 1.227 207 L CA 0.752 55.601 54.840 0.015 0.000 0.900 207 L CB -0.022 42.052 42.059 0.025 0.000 1.144 207 L HN 0.344 nan 8.230 nan 0.000 0.496 208 I N 4.742 125.319 120.570 0.011 0.000 2.563 208 I HA 0.187 4.351 4.170 -0.011 0.000 0.276 208 I C -1.841 174.087 176.117 -0.316 0.000 1.074 208 I CA -1.478 59.755 61.300 -0.112 0.000 1.124 208 I CB 1.634 39.566 38.000 -0.112 0.000 1.225 208 I HN 0.366 nan 8.210 nan 0.000 0.482 209 P HA -0.128 nan 4.420 nan 0.000 0.220 209 P C 1.587 178.449 177.300 -0.730 0.000 1.148 209 P CA 0.895 63.370 63.100 -1.041 0.000 0.803 209 P CB 0.390 31.735 31.700 -0.591 0.000 0.782 210 A N 0.135 122.732 122.820 -0.372 0.000 2.125 210 A HA -0.068 4.245 4.320 -0.011 0.000 0.219 210 A C 2.171 179.559 177.584 -0.327 0.000 1.156 210 A CA 1.535 53.447 52.037 -0.209 0.000 0.671 210 A CB -1.410 17.522 19.000 -0.113 0.000 0.794 210 A HN 0.199 nan 8.150 nan 0.000 0.459 211 A N -0.354 122.223 122.820 -0.405 0.000 2.125 211 A HA 0.039 4.352 4.320 -0.011 0.000 0.219 211 A C 2.043 179.391 177.584 -0.394 0.000 1.156 211 A CA 1.526 53.348 52.037 -0.358 0.000 0.671 211 A CB -0.720 18.149 19.000 -0.218 0.000 0.794 211 A HN 0.414 nan 8.150 nan 0.000 0.459 212 V N -1.607 117.949 119.914 -0.596 0.000 2.407 212 V HA -0.252 3.861 4.120 -0.011 0.000 0.248 212 V C 2.037 177.681 176.094 -0.749 0.000 1.055 212 V CA 2.182 64.023 62.300 -0.765 0.000 1.049 212 V CB -0.975 30.070 31.823 -1.298 0.000 0.662 212 V HN 0.661 nan 8.190 nan 0.000 0.455 213 F N -1.521 118.311 119.950 -0.196 0.000 2.694 213 F HA 0.389 4.909 4.527 -0.012 0.000 0.292 213 F C 0.618 176.310 175.800 -0.181 0.000 1.121 213 F CA -0.022 57.885 58.000 -0.154 0.000 1.352 213 F CB 0.257 39.170 39.000 -0.145 0.000 1.107 213 F HN 0.020 nan 8.300 nan 0.000 0.597 214 L N 1.265 122.360 121.223 -0.213 0.000 2.679 214 L HA 0.381 4.715 4.340 -0.011 0.000 0.238 214 L C -1.936 174.379 176.870 -0.925 0.000 1.330 214 L CA -1.699 52.782 54.840 -0.598 0.000 0.935 214 L CB 0.281 41.908 42.059 -0.721 0.000 1.243 214 L HN -0.232 nan 8.230 nan 0.000 0.484 215 P HA -0.211 nan 4.420 nan 0.000 0.216 215 P C 1.558 178.685 177.300 -0.289 0.000 1.153 215 P CA 1.449 64.360 63.100 -0.315 0.000 0.858 215 P CB -0.106 31.529 31.700 -0.109 0.000 0.789 216 W N -0.646 120.654 121.300 -0.000 0.000 2.389 216 W HA -0.121 4.532 4.660 -0.011 0.000 0.267 216 W C 1.514 178.027 176.519 -0.010 0.000 1.219 216 W CA 0.308 57.651 57.345 -0.003 0.000 1.189 216 W CB -1.903 27.557 29.460 0.000 0.000 1.129 216 W HN -0.023 nan 8.180 nan 0.000 0.581 217 I N 1.478 121.811 120.570 -0.394 0.000 2.194 217 I HA -0.353 3.810 4.170 -0.011 0.000 0.246 217 I C 2.567 178.643 176.117 -0.067 0.000 1.093 217 I CA 1.687 62.841 61.300 -0.243 0.000 1.355 217 I CB -0.394 37.325 38.000 -0.468 0.000 1.046 217 I HN -0.043 nan 8.210 nan 0.000 0.413 218 L N -0.126 121.042 121.223 -0.092 0.000 2.376 218 L HA -0.165 4.168 4.340 -0.011 0.000 0.219 218 L C 2.124 178.982 176.870 -0.020 0.000 1.133 218 L CA 0.720 55.524 54.840 -0.061 0.000 0.816 218 L CB -0.369 41.654 42.059 -0.061 0.000 0.933 218 L HN 0.096 nan 8.230 nan 0.000 0.449 219 K N -0.119 120.307 120.400 0.043 0.000 2.262 219 K HA 0.171 4.484 4.320 -0.011 0.000 0.200 219 K C 0.503 177.142 176.600 0.065 0.000 1.049 219 K CA 0.267 56.592 56.287 0.063 0.000 0.979 219 K CB -0.055 32.512 32.500 0.111 0.000 0.773 219 K HN 0.101 nan 8.250 nan 0.000 0.474 220 L N 3.146 124.424 121.223 0.092 0.000 2.456 220 L HA 0.105 4.438 4.340 -0.011 0.000 0.272 220 L C -1.767 175.125 176.870 0.036 0.000 1.189 220 L CA -1.498 53.395 54.840 0.089 0.000 0.846 220 L CB 0.141 42.280 42.059 0.134 0.000 1.111 220 L HN 0.002 nan 8.230 nan 0.000 0.475 221 P HA 0.135 nan 4.420 nan 0.000 0.241 221 P C -0.820 176.558 177.300 0.131 0.000 1.760 221 P CA 0.170 63.344 63.100 0.124 0.000 1.081 221 P CB -0.227 31.580 31.700 0.177 0.000 1.975 222 L N 4.278 125.491 121.223 -0.016 0.000 2.307 222 L HA 0.312 4.645 4.340 -0.011 0.000 0.282 222 L C -0.772 176.117 176.870 0.030 0.000 1.051 222 L CA -2.467 52.380 54.840 0.012 0.000 0.804 222 L CB 1.327 43.365 42.059 -0.035 0.000 1.197 222 L HN -0.046 nan 8.230 nan 0.000 0.431 223 P HA -0.236 nan 4.420 nan 0.000 0.216 223 P C 1.057 178.440 177.300 0.138 0.000 1.157 223 P CA 1.409 64.667 63.100 0.262 0.000 0.880 223 P CB 0.294 32.078 31.700 0.141 0.000 0.791 224 Q N 0.588 120.404 119.800 0.028 0.000 2.096 224 Q HA -0.183 4.150 4.340 -0.011 0.000 0.208 224 Q C 2.475 178.433 176.000 -0.071 0.000 0.993 224 Q CA 2.731 58.525 55.803 -0.015 0.000 0.862 224 Q CB -1.303 27.416 28.738 -0.031 0.000 0.915 224 Q HN 0.440 nan 8.270 nan 0.000 0.416 225 S N -0.932 114.651 115.700 -0.196 0.000 2.423 225 S HA -0.154 4.309 4.470 -0.011 0.000 0.231 225 S C 1.636 176.073 174.600 -0.272 0.000 1.014 225 S CA 0.969 59.002 58.200 -0.279 0.000 0.965 225 S CB -0.474 62.492 63.200 -0.391 0.000 0.785 225 S HN 0.399 nan 8.310 nan 0.000 0.495 226 Y N 1.739 122.037 120.300 -0.002 0.000 2.243 226 Y HA 0.244 4.787 4.550 -0.011 0.000 0.293 226 Y C 2.860 178.757 175.900 -0.005 0.000 1.124 226 Y CA 0.229 58.328 58.100 -0.001 0.000 1.159 226 Y CB -0.460 38.001 38.460 0.002 0.000 1.008 226 Y HN 0.087 nan 8.280 nan 0.000 0.527 227 R N -0.332 120.249 120.500 0.134 0.000 2.094 227 R HA -0.220 4.113 4.340 -0.011 0.000 0.239 227 R C 2.342 178.660 176.300 0.029 0.000 1.137 227 R CA 1.762 57.904 56.100 0.070 0.000 0.943 227 R CB -1.299 29.029 30.300 0.047 0.000 0.850 227 R HN 0.377 nan 8.270 nan 0.000 0.433 228 C N 0.176 119.474 119.300 -0.004 0.000 2.388 228 C HA -0.172 4.281 4.460 -0.011 0.000 0.277 228 C C 2.859 177.842 174.990 -0.011 0.000 1.210 228 C CA 1.235 60.234 59.018 -0.031 0.000 1.743 228 C CB -0.991 26.707 27.740 -0.070 0.000 2.047 228 C HN 0.541 nan 8.230 nan 0.000 0.458 229 R N 0.899 121.402 120.500 0.006 0.000 2.113 229 R HA -0.231 4.102 4.340 -0.011 0.000 0.244 229 R C 1.708 178.032 176.300 0.041 0.000 1.142 229 R CA 2.734 58.853 56.100 0.032 0.000 0.953 229 R CB -0.660 29.679 30.300 0.064 0.000 0.860 229 R HN 0.604 nan 8.270 nan 0.000 0.438 230 D N -0.734 119.694 120.400 0.048 0.000 2.137 230 D HA 0.015 4.649 4.640 -0.011 0.000 0.202 230 D C 1.790 178.103 176.300 0.022 0.000 0.970 230 D CA 1.386 55.409 54.000 0.039 0.000 0.837 230 D CB -0.021 40.806 40.800 0.044 0.000 0.981 230 D HN 0.410 nan 8.370 nan 0.000 0.475 231 A N 0.376 123.202 122.820 0.010 0.000 1.902 231 A HA -0.154 4.159 4.320 -0.011 0.000 0.217 231 A C 2.261 179.838 177.584 -0.011 0.000 1.181 231 A CA 1.365 53.397 52.037 -0.008 0.000 0.623 231 A CB -0.576 18.410 19.000 -0.024 0.000 0.818 231 A HN 0.182 nan 8.150 nan 0.000 0.443 232 R N -0.496 119.999 120.500 -0.007 0.000 2.148 232 R HA -0.036 4.297 4.340 -0.011 0.000 0.227 232 R C 2.230 178.544 176.300 0.023 0.000 1.103 232 R CA 1.118 57.219 56.100 0.001 0.000 0.983 232 R CB -0.313 29.986 30.300 -0.001 0.000 0.874 232 R HN 0.468 nan 8.270 nan 0.000 0.451 233 A N 0.906 123.743 122.820 0.029 0.000 1.902 233 A HA -0.211 4.102 4.320 -0.011 0.000 0.217 233 A C 1.980 179.581 177.584 0.028 0.000 1.181 233 A CA 1.546 53.605 52.037 0.036 0.000 0.623 233 A CB -0.485 18.537 19.000 0.036 0.000 0.818 233 A HN 0.529 nan 8.150 nan 0.000 0.443 234 E N -0.541 119.672 120.200 0.020 0.000 2.017 234 E HA -0.218 4.125 4.350 -0.011 0.000 0.193 234 E C 1.943 178.556 176.600 0.023 0.000 0.997 234 E CA 1.454 57.865 56.400 0.018 0.000 0.804 234 E CB -0.252 29.455 29.700 0.013 0.000 0.757 234 E HN 0.437 nan 8.360 nan 0.000 0.448 235 L N 1.296 122.533 121.223 0.023 0.000 2.127 235 L HA -0.240 4.093 4.340 -0.011 0.000 0.211 235 L C 2.451 179.340 176.870 0.033 0.000 1.089 235 L CA 1.979 56.844 54.840 0.042 0.000 0.757 235 L CB -0.473 41.617 42.059 0.053 0.000 0.899 235 L HN 0.198 nan 8.230 nan 0.000 0.434 236 Q N -0.317 119.501 119.800 0.030 0.000 2.020 236 Q HA -0.230 4.103 4.340 -0.011 0.000 0.202 236 Q C 1.828 177.842 176.000 0.022 0.000 0.982 236 Q CA 2.330 58.151 55.803 0.031 0.000 0.838 236 Q CB -0.282 28.486 28.738 0.050 0.000 0.899 236 Q HN 0.544 nan 8.270 nan 0.000 0.423 237 D N -0.368 120.045 120.400 0.021 0.000 2.178 237 D HA -0.088 4.545 4.640 -0.011 0.000 0.202 237 D C 1.781 178.084 176.300 0.005 0.000 0.974 237 D CA 0.927 54.936 54.000 0.014 0.000 0.841 237 D CB -0.049 40.760 40.800 0.015 0.000 0.953 237 D HN 0.372 nan 8.370 nan 0.000 0.478 238 I N 0.299 120.872 120.570 0.004 0.000 2.286 238 I HA -0.192 3.972 4.170 -0.011 0.000 0.245 238 I C 2.252 178.352 176.117 -0.029 0.000 1.104 238 I CA 0.563 61.859 61.300 -0.007 0.000 1.397 238 I CB -0.073 37.928 38.000 0.002 0.000 1.072 238 I HN -0.011 nan 8.210 nan 0.000 0.417 239 L N 0.463 121.665 121.223 -0.035 0.000 2.046 239 L HA -0.223 4.111 4.340 -0.011 0.000 0.208 239 L C 2.849 179.694 176.870 -0.042 0.000 1.077 239 L CA 1.829 56.634 54.840 -0.059 0.000 0.747 239 L CB -0.767 41.258 42.059 -0.057 0.000 0.896 239 L HN 0.375 nan 8.230 nan 0.000 0.432 240 S N -0.453 115.235 115.700 -0.020 0.000 2.368 240 S HA -0.197 4.266 4.470 -0.011 0.000 0.224 240 S C 1.728 176.318 174.600 -0.016 0.000 1.029 240 S CA 1.056 59.248 58.200 -0.013 0.000 0.988 240 S CB -0.415 62.786 63.200 0.002 0.000 0.838 240 S HN 0.450 nan 8.310 nan 0.000 0.462 241 E N 0.546 120.737 120.200 -0.015 0.000 2.268 241 E HA 0.006 4.349 4.350 -0.011 0.000 0.195 241 E C 1.759 178.346 176.600 -0.022 0.000 0.995 241 E CA 0.738 57.129 56.400 -0.014 0.000 0.836 241 E CB -0.130 29.565 29.700 -0.009 0.000 0.763 241 E HN 0.483 nan 8.360 nan 0.000 0.491 242 I N 0.537 121.087 120.570 -0.033 0.000 2.400 242 I HA -0.152 4.011 4.170 -0.011 0.000 0.248 242 I C 2.205 178.296 176.117 -0.042 0.000 1.109 242 I CA 0.924 62.199 61.300 -0.042 0.000 1.425 242 I CB -0.527 37.433 38.000 -0.066 0.000 1.094 242 I HN 0.149 nan 8.210 nan 0.000 0.425 243 I N 1.127 121.672 120.570 -0.042 0.000 2.113 243 I HA -0.302 3.861 4.170 -0.011 0.000 0.238 243 I C 2.440 178.538 176.117 -0.031 0.000 1.070 243 I CA 1.648 62.924 61.300 -0.041 0.000 1.332 243 I CB -0.285 37.692 38.000 -0.039 0.000 1.044 243 I HN 0.066 nan 8.210 nan 0.000 0.402 244 I N 0.879 121.434 120.570 -0.024 0.000 2.454 244 I HA -0.245 3.918 4.170 -0.011 0.000 0.254 244 I C 2.575 178.681 176.117 -0.019 0.000 1.156 244 I CA 1.146 62.435 61.300 -0.019 0.000 1.433 244 I CB -0.563 37.428 38.000 -0.014 0.000 1.082 244 I HN 0.189 nan 8.210 nan 0.000 0.432 245 A N 0.688 123.496 122.820 -0.021 0.000 2.072 245 A HA -0.018 4.295 4.320 -0.011 0.000 0.216 245 A C 2.390 179.961 177.584 -0.021 0.000 1.156 245 A CA 0.636 52.662 52.037 -0.019 0.000 0.701 245 A CB -0.292 18.697 19.000 -0.018 0.000 0.816 245 A HN 0.286 nan 8.150 nan 0.000 0.458 246 R N -0.272 120.212 120.500 -0.026 0.000 2.153 246 R HA -0.026 4.307 4.340 -0.011 0.000 0.218 246 R C 1.745 178.030 176.300 -0.026 0.000 1.072 246 R CA 1.228 57.311 56.100 -0.028 0.000 0.990 246 R CB -0.098 30.180 30.300 -0.035 0.000 0.889 246 R HN 0.648 nan 8.270 nan 0.000 0.452 247 E N 0.536 120.721 120.200 -0.025 0.000 2.107 247 E HA -0.122 4.222 4.350 -0.011 0.000 0.191 247 E C 1.755 178.343 176.600 -0.018 0.000 0.982 247 E CA 0.894 57.280 56.400 -0.023 0.000 0.809 247 E CB 0.155 29.841 29.700 -0.022 0.000 0.756 247 E HN 0.220 nan 8.360 nan 0.000 0.459 248 K N 1.096 121.486 120.400 -0.016 0.000 2.001 248 K HA -0.181 4.132 4.320 -0.011 0.000 0.208 248 K C 2.214 178.806 176.600 -0.013 0.000 1.048 248 K CA 1.593 57.872 56.287 -0.014 0.000 0.932 248 K CB -0.124 32.369 32.500 -0.012 0.000 0.715 248 K HN 0.224 nan 8.250 nan 0.000 0.437 249 E N 1.134 121.325 120.200 -0.014 0.000 2.338 249 E HA -0.215 4.129 4.350 -0.011 0.000 0.197 249 E C 1.707 178.298 176.600 -0.015 0.000 1.007 249 E CA 0.878 57.270 56.400 -0.014 0.000 0.849 249 E CB -0.063 29.629 29.700 -0.014 0.000 0.774 249 E HN 0.326 nan 8.360 nan 0.000 0.506 250 E N 0.947 121.137 120.200 -0.017 0.000 2.265 250 E HA -0.180 4.164 4.350 -0.011 0.000 0.196 250 E C 1.902 178.493 176.600 -0.016 0.000 0.996 250 E CA 0.804 57.193 56.400 -0.019 0.000 0.832 250 E CB -0.144 29.544 29.700 -0.022 0.000 0.756 250 E HN 0.431 nan 8.360 nan 0.000 0.491 251 A N 0.833 123.645 122.820 -0.014 0.000 2.084 251 A HA -0.285 4.028 4.320 -0.011 0.000 0.221 251 A C 2.051 179.628 177.584 -0.011 0.000 1.161 251 A CA 1.900 53.930 52.037 -0.012 0.000 0.653 251 A CB -0.474 18.519 19.000 -0.011 0.000 0.802 251 A HN 0.322 nan 8.150 nan 0.000 0.457 252 Q N -1.247 118.546 119.800 -0.012 0.000 2.123 252 Q HA -0.016 4.317 4.340 -0.011 0.000 0.196 252 Q C 0.676 176.669 176.000 -0.012 0.000 0.958 252 Q CA 1.295 57.092 55.803 -0.011 0.000 0.841 252 Q CB 0.107 28.839 28.738 -0.010 0.000 0.915 252 Q HN 0.318 nan 8.270 nan 0.000 0.455 253 K N 1.662 122.053 120.400 -0.014 0.000 3.192 253 K HA -0.181 4.132 4.320 -0.011 0.000 0.278 253 K C -1.056 175.535 176.600 -0.014 0.000 1.164 253 K CA 0.979 57.257 56.287 -0.015 0.000 0.816 253 K CB -1.959 30.532 32.500 -0.015 0.000 1.256 253 K HN 0.566 nan 8.250 nan 0.000 0.497 254 D N 0.343 120.735 120.400 -0.013 0.000 2.372 254 D HA 0.048 4.681 4.640 -0.011 0.000 0.243 254 D C -0.162 176.130 176.300 -0.013 0.000 1.121 254 D CA 0.388 54.380 54.000 -0.012 0.000 0.898 254 D CB 0.814 41.608 40.800 -0.010 0.000 1.202 254 D HN 0.121 nan 8.370 nan 0.000 0.428 255 T N 2.665 117.212 114.554 -0.012 0.000 2.819 255 T HA 0.013 4.357 4.350 -0.011 0.000 0.282 255 T C -0.367 174.325 174.700 -0.013 0.000 1.013 255 T CA -0.218 61.875 62.100 -0.013 0.000 1.159 255 T CB -0.514 68.347 68.868 -0.011 0.000 1.007 255 T HN 0.475 nan 8.240 nan 0.000 0.514 256 N N 2.563 121.253 118.700 -0.016 0.000 2.346 256 N HA 0.273 5.006 4.740 -0.011 0.000 0.289 256 N C -0.560 174.941 175.510 -0.014 0.000 1.027 256 N CA -0.959 52.082 53.050 -0.015 0.000 0.864 256 N CB 1.356 39.831 38.487 -0.020 0.000 1.370 256 N HN 0.516 nan 8.380 nan 0.000 0.481 257 T N -0.729 113.820 114.554 -0.008 0.000 2.987 257 T HA 0.214 4.558 4.350 -0.011 0.000 0.288 257 T C -0.087 174.612 174.700 -0.002 0.000 0.981 257 T CA -0.660 61.438 62.100 -0.002 0.000 1.031 257 T CB -1.147 67.727 68.868 0.009 0.000 0.976 257 T HN 0.397 nan 8.240 nan 0.000 0.612 258 S N 4.403 120.095 115.700 -0.013 0.000 2.546 258 S HA 0.167 4.631 4.470 -0.011 0.000 0.290 258 S C 0.661 175.257 174.600 -0.007 0.000 1.290 258 S CA -0.682 57.505 58.200 -0.021 0.000 1.069 258 S CB 0.121 63.299 63.200 -0.036 0.000 0.846 258 S HN 0.934 nan 8.310 nan 0.000 0.495 259 D N 1.644 122.039 120.400 -0.008 0.000 2.539 259 D HA 0.180 4.813 4.640 -0.011 0.000 0.276 259 D C 1.194 177.489 176.300 -0.008 0.000 1.206 259 D CA -0.958 53.049 54.000 0.011 0.000 1.081 259 D CB -0.010 40.804 40.800 0.023 0.000 1.142 259 D HN 0.307 nan 8.370 nan 0.000 0.595 260 L N -0.373 120.856 121.223 0.010 0.000 2.046 260 L HA -0.066 4.267 4.340 -0.011 0.000 0.208 260 L C 2.025 178.870 176.870 -0.043 0.000 1.077 260 L CA 1.482 56.312 54.840 -0.016 0.000 0.747 260 L CB -1.117 40.949 42.059 0.012 0.000 0.896 260 L HN 0.519 nan 8.230 nan 0.000 0.432 261 L N 0.293 121.485 121.223 -0.053 0.000 2.012 261 L HA -0.098 4.235 4.340 -0.011 0.000 0.210 261 L C 2.544 179.363 176.870 -0.086 0.000 1.073 261 L CA 2.225 57.013 54.840 -0.087 0.000 0.748 261 L CB -1.419 40.565 42.059 -0.125 0.000 0.891 261 L HN 0.295 nan 8.230 nan 0.000 0.431 262 A N -0.357 122.419 122.820 -0.073 0.000 1.892 262 A HA -0.152 4.161 4.320 -0.011 0.000 0.218 262 A C 2.356 179.885 177.584 -0.091 0.000 1.188 262 A CA 1.934 53.926 52.037 -0.074 0.000 0.631 262 A CB -1.690 17.276 19.000 -0.056 0.000 0.822 262 A HN 0.574 nan 8.150 nan 0.000 0.447 263 G N -0.543 108.203 108.800 -0.090 0.000 2.402 263 G HA2 -0.098 3.855 3.960 -0.011 0.000 0.216 263 G HA3 -0.098 3.855 3.960 -0.011 0.000 0.216 263 G C 1.561 176.365 174.900 -0.159 0.000 1.162 263 G CA 0.960 45.994 45.100 -0.110 0.000 0.777 263 G HN 0.435 nan 8.290 nan 0.000 0.539 264 L N 0.062 121.194 121.223 -0.152 0.000 2.093 264 L HA 0.050 4.383 4.340 -0.011 0.000 0.208 264 L C 2.760 179.480 176.870 -0.251 0.000 1.085 264 L CA 0.414 55.130 54.840 -0.207 0.000 0.755 264 L CB -0.354 41.625 42.059 -0.133 0.000 0.904 264 L HN 0.157 nan 8.230 nan 0.000 0.435 265 L N -0.297 120.821 121.223 -0.176 0.000 2.349 265 L HA -0.131 4.202 4.340 -0.011 0.000 0.220 265 L C 1.969 178.725 176.870 -0.190 0.000 1.130 265 L CA 0.970 55.715 54.840 -0.159 0.000 0.791 265 L CB -0.752 41.240 42.059 -0.111 0.000 0.918 265 L HN 0.330 nan 8.230 nan 0.000 0.444 266 G N -0.698 107.973 108.800 -0.216 0.000 3.434 266 G HA2 0.438 4.391 3.960 -0.011 0.000 0.258 266 G HA3 0.438 4.391 3.960 -0.011 0.000 0.258 266 G C 0.346 175.056 174.900 -0.317 0.000 1.128 266 G CA 0.251 45.223 45.100 -0.213 0.000 0.792 266 G HN 0.272 nan 8.290 nan 0.000 0.539 267 A N -0.042 122.468 122.820 -0.516 0.000 2.306 267 A HA 0.760 5.073 4.320 -0.011 0.000 0.314 267 A C -0.874 176.233 177.584 -0.795 0.000 1.164 267 A CA -0.396 51.080 52.037 -0.936 0.000 0.822 267 A CB 1.781 19.662 19.000 -1.864 0.000 1.130 267 A HN 0.309 nan 8.150 nan 0.000 0.496 268 V N 2.719 122.280 119.914 -0.588 0.000 2.623 268 V HA 0.264 4.377 4.120 -0.011 0.000 0.304 268 V C -1.016 175.098 176.094 0.034 0.000 1.054 268 V CA -0.486 61.662 62.300 -0.253 0.000 0.882 268 V CB 1.177 32.941 31.823 -0.099 0.000 1.002 268 V HN 0.851 nan 8.190 nan 0.000 0.424 269 Y N 2.991 123.419 120.300 0.212 0.000 2.426 269 Y HA 0.157 4.700 4.550 -0.012 0.000 0.344 269 Y C 1.837 177.802 175.900 0.109 0.000 1.256 269 Y CA -0.004 58.225 58.100 0.214 0.000 1.451 269 Y CB 0.483 39.023 38.460 0.134 0.000 1.342 269 Y HN 0.521 nan 8.280 nan 0.000 0.600 270 R N 0.688 121.334 120.500 0.244 0.000 2.261 270 R HA -0.182 4.151 4.340 -0.011 0.000 0.236 270 R C 0.685 177.052 176.300 0.111 0.000 1.141 270 R CA 1.554 57.733 56.100 0.131 0.000 1.001 270 R CB -0.289 30.062 30.300 0.085 0.000 0.866 270 R HN 0.731 nan 8.270 nan 0.000 0.468 271 D N -1.420 119.063 120.400 0.139 0.000 2.358 271 D HA 0.073 4.706 4.640 -0.011 0.000 0.224 271 D C 1.137 177.494 176.300 0.094 0.000 1.123 271 D CA 0.642 54.697 54.000 0.090 0.000 0.833 271 D CB 0.385 41.219 40.800 0.057 0.000 0.946 271 D HN 0.219 nan 8.370 nan 0.000 0.505 272 G N 0.628 109.494 108.800 0.111 0.000 2.417 272 G HA2 -0.337 3.616 3.960 -0.011 0.000 0.233 272 G HA3 -0.337 3.616 3.960 -0.011 0.000 0.233 272 G C 0.694 175.649 174.900 0.092 0.000 1.103 272 G CA 0.610 45.758 45.100 0.079 0.000 0.647 272 G HN 0.845 nan 8.290 nan 0.000 0.512 273 T N -0.135 114.502 114.554 0.140 0.000 2.855 273 T HA 0.552 4.895 4.350 -0.011 0.000 0.314 273 T C 0.513 175.326 174.700 0.189 0.000 1.077 273 T CA 0.336 62.528 62.100 0.154 0.000 1.095 273 T CB 1.278 70.242 68.868 0.160 0.000 0.987 273 T HN 0.625 nan 8.240 nan 0.000 0.546 274 R N 1.053 121.619 120.500 0.109 0.000 2.598 274 R HA 0.412 4.746 4.340 -0.011 0.000 0.279 274 R C 0.382 176.736 176.300 0.090 0.000 0.984 274 R CA -0.909 55.191 56.100 -0.001 0.000 0.999 274 R CB 1.189 31.458 30.300 -0.051 0.000 1.114 274 R HN 0.664 nan 8.270 nan 0.000 0.493 275 M N 1.908 121.467 119.600 -0.068 0.000 2.260 275 M HA -0.028 4.445 4.480 -0.011 0.000 0.348 275 M C 0.580 176.921 176.300 0.068 0.000 1.342 275 M CA 0.542 55.879 55.300 0.061 0.000 1.040 275 M CB 0.553 33.088 32.600 -0.108 0.000 1.810 275 M HN 0.679 nan 8.290 nan 0.000 0.453 276 S N 2.889 118.665 115.700 0.128 0.000 2.593 276 S HA 0.069 4.532 4.470 -0.011 0.000 0.269 276 S C 0.741 175.386 174.600 0.076 0.000 1.334 276 S CA -0.632 57.626 58.200 0.096 0.000 1.015 276 S CB 0.902 64.176 63.200 0.123 0.000 0.912 276 S HN 0.784 nan 8.310 nan 0.000 0.541 277 Q N -0.060 119.777 119.800 0.063 0.000 2.234 277 Q HA -0.206 4.127 4.340 -0.011 0.000 0.206 277 Q C 1.902 177.949 176.000 0.079 0.000 0.980 277 Q CA 1.600 57.431 55.803 0.047 0.000 0.869 277 Q CB -0.344 28.417 28.738 0.038 0.000 0.912 277 Q HN 0.877 nan 8.270 nan 0.000 0.436 278 H N 1.199 120.282 119.070 0.022 0.000 2.307 278 H HA -0.084 4.465 4.556 -0.011 0.000 0.303 278 H C 1.447 176.800 175.328 0.042 0.000 1.073 278 H CA 1.513 57.579 56.048 0.031 0.000 1.338 278 H CB 0.400 30.180 29.762 0.032 0.000 1.389 278 H HN 0.298 nan 8.280 nan 0.000 0.503 279 E N 0.060 120.293 120.200 0.056 0.000 2.110 279 E HA -0.112 4.231 4.350 -0.011 0.000 0.193 279 E C 2.468 179.057 176.600 -0.018 0.000 0.988 279 E CA 1.044 57.451 56.400 0.012 0.000 0.804 279 E CB 0.141 29.922 29.700 0.135 0.000 0.745 279 E HN 0.204 nan 8.360 nan 0.000 0.458 280 V N 0.740 120.649 119.914 -0.007 0.000 2.358 280 V HA -0.284 3.829 4.120 -0.011 0.000 0.246 280 V C 2.402 178.476 176.094 -0.034 0.000 1.047 280 V CA 1.588 63.870 62.300 -0.029 0.000 1.035 280 V CB -0.190 31.609 31.823 -0.040 0.000 0.658 280 V HN 0.557 nan 8.190 nan 0.000 0.452 281 C N 0.672 119.947 119.300 -0.041 0.000 2.425 281 C HA -0.046 4.407 4.460 -0.011 0.000 0.277 281 C C 2.909 177.889 174.990 -0.018 0.000 1.280 281 C CA 0.879 59.879 59.018 -0.030 0.000 1.744 281 C CB -1.515 26.203 27.740 -0.036 0.000 1.989 281 C HN 0.623 nan 8.230 nan 0.000 0.491 282 G N 0.424 109.178 108.800 -0.076 0.000 2.421 282 G HA2 -0.157 3.796 3.960 -0.011 0.000 0.216 282 G HA3 -0.157 3.796 3.960 -0.011 0.000 0.216 282 G C 1.523 176.437 174.900 0.023 0.000 1.171 282 G CA 1.122 46.203 45.100 -0.030 0.000 0.775 282 G HN 0.409 nan 8.290 nan 0.000 0.543 283 M N 0.358 119.946 119.600 -0.020 0.000 2.229 283 M HA 0.151 4.624 4.480 -0.011 0.000 0.264 283 M C 2.543 178.871 176.300 0.047 0.000 1.063 283 M CA 0.573 55.862 55.300 -0.020 0.000 1.114 283 M CB -1.008 31.579 32.600 -0.022 0.000 1.387 283 M HN 0.228 nan 8.290 nan 0.000 0.420 284 I N -0.557 120.051 120.570 0.063 0.000 2.252 284 I HA -0.227 3.936 4.170 -0.011 0.000 0.245 284 I C 2.248 178.505 176.117 0.233 0.000 1.102 284 I CA 0.801 62.170 61.300 0.116 0.000 1.385 284 I CB -0.224 37.816 38.000 0.066 0.000 1.064 284 I HN 0.009 nan 8.210 nan 0.000 0.414 285 V N 0.875 120.935 119.914 0.244 0.000 2.427 285 V HA -0.236 3.877 4.120 -0.011 0.000 0.248 285 V C 2.680 178.999 176.094 0.376 0.000 1.051 285 V CA 1.727 64.226 62.300 0.332 0.000 1.048 285 V CB -1.040 30.916 31.823 0.223 0.000 0.666 285 V HN 0.462 nan 8.190 nan 0.000 0.456 286 A N 0.436 123.456 122.820 0.332 0.000 1.865 286 A HA -0.183 4.131 4.320 -0.011 0.000 0.217 286 A C 2.458 180.262 177.584 0.366 0.000 1.191 286 A CA 2.444 54.718 52.037 0.396 0.000 0.623 286 A CB -0.968 18.053 19.000 0.036 0.000 0.826 286 A HN 0.565 nan 8.150 nan 0.000 0.444 287 A N -1.191 121.770 122.820 0.235 0.000 1.877 287 A HA -0.121 4.192 4.320 -0.011 0.000 0.216 287 A C 2.193 179.921 177.584 0.239 0.000 1.186 287 A CA 2.107 54.261 52.037 0.195 0.000 0.620 287 A CB -0.513 18.541 19.000 0.089 0.000 0.822 287 A HN 0.423 nan 8.150 nan 0.000 0.443 288 M N -1.599 118.170 119.600 0.283 0.000 2.108 288 M HA -0.093 4.380 4.480 -0.011 0.000 0.261 288 M C 2.117 178.623 176.300 0.344 0.000 1.066 288 M CA 1.337 56.825 55.300 0.312 0.000 1.107 288 M CB -1.481 31.429 32.600 0.517 0.000 1.356 288 M HN 0.580 nan 8.290 nan 0.000 0.406 289 F N 0.953 121.069 119.950 0.277 0.000 2.113 289 F HA -0.092 4.428 4.527 -0.012 0.000 0.297 289 F C 2.287 178.264 175.800 0.294 0.000 1.103 289 F CA 1.673 59.834 58.000 0.269 0.000 1.248 289 F CB -0.361 38.791 39.000 0.253 0.000 0.999 289 F HN 0.113 nan 8.300 nan 0.000 0.475 290 A N 0.359 123.406 122.820 0.379 0.000 1.877 290 A HA -0.056 4.257 4.320 -0.011 0.000 0.216 290 A C 2.449 180.119 177.584 0.144 0.000 1.186 290 A CA 1.791 53.991 52.037 0.270 0.000 0.620 290 A CB -1.800 17.410 19.000 0.349 0.000 0.822 290 A HN 0.515 nan 8.150 nan 0.000 0.443 291 G N -1.249 107.652 108.800 0.168 0.000 2.403 291 G HA2 -0.128 3.825 3.960 -0.011 0.000 0.216 291 G HA3 -0.128 3.825 3.960 -0.011 0.000 0.216 291 G C 1.586 176.525 174.900 0.065 0.000 1.154 291 G CA 1.195 46.398 45.100 0.171 0.000 0.784 291 G HN 0.538 nan 8.290 nan 0.000 0.538 292 Q N 0.500 120.281 119.800 -0.031 0.000 2.030 292 Q HA -0.158 4.175 4.340 -0.011 0.000 0.204 292 Q C 2.250 178.093 176.000 -0.262 0.000 0.986 292 Q CA 1.800 57.495 55.803 -0.179 0.000 0.843 292 Q CB -0.519 28.043 28.738 -0.294 0.000 0.904 292 Q HN 0.642 nan 8.270 nan 0.000 0.420 293 H N -0.981 117.999 119.070 -0.150 0.000 2.372 293 H HA 0.012 4.561 4.556 -0.011 0.000 0.301 293 H C 2.128 177.416 175.328 -0.068 0.000 1.065 293 H CA 1.960 57.922 56.048 -0.143 0.000 1.364 293 H CB -0.471 29.141 29.762 -0.250 0.000 1.406 293 H HN 0.563 nan 8.280 nan 0.000 0.521 294 T N -1.150 113.449 114.554 0.076 0.000 2.821 294 T HA -0.067 4.276 4.350 -0.011 0.000 0.267 294 T C 2.335 177.081 174.700 0.076 0.000 1.046 294 T CA 1.287 63.433 62.100 0.077 0.000 1.139 294 T CB -0.381 68.539 68.868 0.086 0.000 0.871 294 T HN 0.074 nan 8.240 nan 0.000 0.454 295 S N 1.691 117.429 115.700 0.063 0.000 2.368 295 S HA -0.088 4.375 4.470 -0.011 0.000 0.224 295 S C 2.557 177.164 174.600 0.012 0.000 1.029 295 S CA 1.702 59.931 58.200 0.048 0.000 0.988 295 S CB -0.783 62.435 63.200 0.031 0.000 0.838 295 S HN 0.911 nan 8.310 nan 0.000 0.462 296 T N 0.963 115.505 114.554 -0.020 0.000 2.821 296 T HA 0.065 4.409 4.350 -0.011 0.000 0.267 296 T C 1.761 176.442 174.700 -0.032 0.000 1.046 296 T CA 0.847 62.916 62.100 -0.052 0.000 1.139 296 T CB -0.616 68.199 68.868 -0.088 0.000 0.871 296 T HN 0.323 nan 8.240 nan 0.000 0.454 297 I N 1.495 122.073 120.570 0.013 0.000 2.179 297 I HA -0.153 4.010 4.170 -0.011 0.000 0.242 297 I C 2.984 179.195 176.117 0.158 0.000 1.088 297 I CA 1.607 62.937 61.300 0.050 0.000 1.357 297 I CB -0.843 37.232 38.000 0.124 0.000 1.051 297 I HN 0.293 nan 8.210 nan 0.000 0.409 298 T N 0.088 114.740 114.554 0.163 0.000 2.759 298 T HA -0.169 4.174 4.350 -0.011 0.000 0.269 298 T C 1.878 176.669 174.700 0.152 0.000 1.042 298 T CA 2.013 64.229 62.100 0.194 0.000 1.140 298 T CB -0.316 68.640 68.868 0.146 0.000 0.864 298 T HN 0.397 nan 8.240 nan 0.000 0.455 299 T N 1.608 116.201 114.554 0.064 0.000 2.668 299 T HA -0.098 4.245 4.350 -0.011 0.000 0.262 299 T C 2.331 177.016 174.700 -0.026 0.000 1.045 299 T CA 1.634 63.741 62.100 0.011 0.000 1.152 299 T CB -0.771 68.074 68.868 -0.037 0.000 0.864 299 T HN 0.367 nan 8.240 nan 0.000 0.419 300 T N 0.627 115.134 114.554 -0.078 0.000 2.635 300 T HA -0.168 4.175 4.350 -0.011 0.000 0.267 300 T C 1.605 176.193 174.700 -0.187 0.000 1.040 300 T CA 1.527 63.514 62.100 -0.188 0.000 1.156 300 T CB -0.652 68.048 68.868 -0.279 0.000 0.863 300 T HN 0.497 nan 8.240 nan 0.000 0.430 301 W N 1.363 122.587 121.300 -0.126 0.000 2.302 301 W HA -0.218 4.436 4.660 -0.010 0.000 0.320 301 W C 3.080 179.506 176.519 -0.156 0.000 1.241 301 W CA 1.143 58.400 57.345 -0.146 0.000 1.264 301 W CB -0.522 28.957 29.460 0.033 0.000 1.154 301 W HN 0.167 nan 8.180 nan 0.000 0.483 302 S N 0.487 116.306 115.700 0.198 0.000 2.374 302 S HA -0.230 4.233 4.470 -0.011 0.000 0.227 302 S C 1.748 176.270 174.600 -0.130 0.000 1.037 302 S CA 1.508 59.731 58.200 0.039 0.000 1.024 302 S CB -0.726 62.545 63.200 0.117 0.000 0.861 302 S HN 0.203 nan 8.310 nan 0.000 0.456 303 L N 0.875 122.007 121.223 -0.152 0.000 2.046 303 L HA -0.111 4.222 4.340 -0.011 0.000 0.208 303 L C 2.272 178.970 176.870 -0.287 0.000 1.077 303 L CA 1.014 55.699 54.840 -0.258 0.000 0.747 303 L CB -0.558 41.267 42.059 -0.389 0.000 0.896 303 L HN 0.306 nan 8.230 nan 0.000 0.432 304 L N -1.112 119.920 121.223 -0.319 0.000 2.012 304 L HA -0.266 4.067 4.340 -0.011 0.000 0.210 304 L C 2.793 179.449 176.870 -0.356 0.000 1.073 304 L CA 1.271 55.897 54.840 -0.356 0.000 0.748 304 L CB -0.926 40.858 42.059 -0.457 0.000 0.891 304 L HN 0.391 nan 8.230 nan 0.000 0.431 305 H N -0.106 118.752 119.070 -0.352 0.000 2.357 305 H HA -0.099 4.451 4.556 -0.011 0.000 0.301 305 H C 2.403 177.524 175.328 -0.344 0.000 1.082 305 H CA 1.265 56.997 56.048 -0.527 0.000 1.342 305 H CB -0.227 28.650 29.762 -1.476 0.000 1.389 305 H HN 0.335 nan 8.280 nan 0.000 0.511 306 L N 0.985 122.083 121.223 -0.208 0.000 2.191 306 L HA -0.162 4.172 4.340 -0.011 0.000 0.212 306 L C 2.562 179.485 176.870 0.089 0.000 1.103 306 L CA 1.075 55.925 54.840 0.017 0.000 0.769 306 L CB -0.317 41.765 42.059 0.039 0.000 0.908 306 L HN 0.321 nan 8.230 nan 0.000 0.438 307 M N -2.504 117.114 119.600 0.030 0.000 2.441 307 M HA 0.185 4.658 4.480 -0.011 0.000 0.244 307 M C 0.250 176.591 176.300 0.067 0.000 1.122 307 M CA 0.198 55.548 55.300 0.083 0.000 1.041 307 M CB -0.075 32.577 32.600 0.087 0.000 1.438 307 M HN -0.109 nan 8.290 nan 0.000 0.484 308 D N 2.885 123.315 120.400 0.051 0.000 2.383 308 D HA 0.163 4.796 4.640 -0.011 0.000 0.252 308 D C -1.781 174.580 176.300 0.103 0.000 1.166 308 D CA -1.718 52.323 54.000 0.067 0.000 0.879 308 D CB 1.569 42.415 40.800 0.076 0.000 1.164 308 D HN -0.033 nan 8.370 nan 0.000 0.462 309 P HA -0.177 nan 4.420 nan 0.000 0.218 309 P C 1.056 178.414 177.300 0.096 0.000 1.154 309 P CA 1.461 64.610 63.100 0.081 0.000 0.872 309 P CB 0.155 31.891 31.700 0.060 0.000 0.790 310 R N -1.256 119.311 120.500 0.110 0.000 2.249 310 R HA -0.060 4.273 4.340 -0.011 0.000 0.230 310 R C 0.473 176.870 176.300 0.163 0.000 1.121 310 R CA 0.907 57.082 56.100 0.125 0.000 0.997 310 R CB -0.643 29.741 30.300 0.141 0.000 0.867 310 R HN 0.270 nan 8.270 nan 0.000 0.465 311 N N 0.446 119.272 118.700 0.209 0.000 2.389 311 N HA 0.065 4.798 4.740 -0.011 0.000 0.260 311 N C 0.083 175.726 175.510 0.222 0.000 1.191 311 N CA 0.073 53.309 53.050 0.310 0.000 0.885 311 N CB 0.820 39.607 38.487 0.499 0.000 1.162 311 N HN 0.187 nan 8.380 nan 0.000 0.512 312 K N 0.829 121.304 120.400 0.124 0.000 2.057 312 K HA -0.128 4.186 4.320 -0.011 0.000 0.207 312 K C 2.042 178.694 176.600 0.087 0.000 1.049 312 K CA 0.951 57.302 56.287 0.107 0.000 0.931 312 K CB 0.083 32.624 32.500 0.067 0.000 0.714 312 K HN 0.246 nan 8.250 nan 0.000 0.440 313 R N 1.206 121.702 120.500 -0.006 0.000 2.081 313 R HA -0.144 4.189 4.340 -0.011 0.000 0.235 313 R C 1.741 178.050 176.300 0.015 0.000 1.131 313 R CA 1.584 57.648 56.100 -0.060 0.000 0.960 313 R CB -0.983 29.211 30.300 -0.177 0.000 0.856 313 R HN 0.355 nan 8.270 nan 0.000 0.436 314 H N 1.173 120.380 119.070 0.229 0.000 2.321 314 H HA -0.076 4.473 4.556 -0.012 0.000 0.300 314 H C 2.224 177.784 175.328 0.386 0.000 1.087 314 H CA 1.545 57.816 56.048 0.371 0.000 1.319 314 H CB -0.350 29.726 29.762 0.523 0.000 1.379 314 H HN 0.176 nan 8.280 nan 0.000 0.501 315 L N 1.151 122.636 121.223 0.438 0.000 2.042 315 L HA -0.080 4.253 4.340 -0.011 0.000 0.210 315 L C 2.484 179.558 176.870 0.341 0.000 1.076 315 L CA 1.901 56.958 54.840 0.362 0.000 0.749 315 L CB -0.913 41.335 42.059 0.315 0.000 0.893 315 L HN 0.179 nan 8.230 nan 0.000 0.432 316 A N -0.521 122.448 122.820 0.247 0.000 1.902 316 A HA -0.257 4.056 4.320 -0.011 0.000 0.217 316 A C 2.471 180.129 177.584 0.124 0.000 1.181 316 A CA 1.915 54.061 52.037 0.182 0.000 0.623 316 A CB -0.629 18.424 19.000 0.088 0.000 0.818 316 A HN 0.534 nan 8.150 nan 0.000 0.443 317 K N -0.819 119.602 120.400 0.035 0.000 2.148 317 K HA -0.074 4.239 4.320 -0.011 0.000 0.204 317 K C 1.821 178.353 176.600 -0.113 0.000 1.050 317 K CA 1.161 57.350 56.287 -0.163 0.000 0.942 317 K CB -0.207 31.996 32.500 -0.494 0.000 0.724 317 K HN 0.332 nan 8.250 nan 0.000 0.446 318 L N 0.827 122.132 121.223 0.136 0.000 2.056 318 L HA -0.108 4.226 4.340 -0.011 0.000 0.207 318 L C 1.695 178.655 176.870 0.151 0.000 1.078 318 L CA 1.920 56.929 54.840 0.281 0.000 0.749 318 L CB -0.629 41.639 42.059 0.349 0.000 0.901 318 L HN 0.246 nan 8.230 nan 0.000 0.433 319 H N -1.016 118.150 119.070 0.161 0.000 2.353 319 H HA -0.150 4.399 4.556 -0.011 0.000 0.300 319 H C 2.285 177.665 175.328 0.086 0.000 1.090 319 H CA 1.886 58.012 56.048 0.130 0.000 1.327 319 H CB 0.106 29.932 29.762 0.108 0.000 1.383 319 H HN 0.471 nan 8.280 nan 0.000 0.508 320 Q N 0.096 119.993 119.800 0.161 0.000 2.112 320 Q HA -0.240 4.094 4.340 -0.011 0.000 0.206 320 Q C 2.212 178.234 176.000 0.038 0.000 0.987 320 Q CA 1.740 57.581 55.803 0.063 0.000 0.858 320 Q CB -0.008 28.732 28.738 0.003 0.000 0.905 320 Q HN 0.605 nan 8.270 nan 0.000 0.420 321 E N 0.586 120.830 120.200 0.072 0.000 2.150 321 E HA -0.160 4.183 4.350 -0.011 0.000 0.193 321 E C 1.769 178.467 176.600 0.162 0.000 0.985 321 E CA 1.058 57.517 56.400 0.097 0.000 0.814 321 E CB 0.020 29.831 29.700 0.184 0.000 0.752 321 E HN 0.563 nan 8.360 nan 0.000 0.466 322 I N -3.039 117.675 120.570 0.239 0.000 4.070 322 I HA 0.177 4.340 4.170 -0.011 0.000 0.328 322 I C 0.849 177.133 176.117 0.279 0.000 1.298 322 I CA -0.022 61.536 61.300 0.431 0.000 1.173 322 I CB 0.242 38.442 38.000 0.333 0.000 1.051 322 I HN -0.202 nan 8.210 nan 0.000 0.409 323 D N 2.129 122.615 120.400 0.143 0.000 2.178 323 D HA -0.197 4.436 4.640 -0.011 0.000 0.202 323 D C 1.971 178.274 176.300 0.006 0.000 0.974 323 D CA 1.328 55.388 54.000 0.099 0.000 0.841 323 D CB 0.052 40.899 40.800 0.078 0.000 0.953 323 D HN 0.493 nan 8.370 nan 0.000 0.478 324 E N -0.678 119.432 120.200 -0.151 0.000 2.418 324 E HA -0.046 4.297 4.350 -0.011 0.000 0.197 324 E C -0.150 176.275 176.600 -0.290 0.000 1.026 324 E CA 0.169 56.404 56.400 -0.275 0.000 0.862 324 E CB -0.138 29.304 29.700 -0.430 0.000 0.799 324 E HN 0.154 nan 8.360 nan 0.000 0.518 325 F N 0.918 120.895 119.950 0.045 0.000 2.371 325 F HA 0.388 4.908 4.527 -0.012 0.000 0.329 325 F C -1.467 174.360 175.800 0.045 0.000 1.107 325 F CA -2.464 55.561 58.000 0.042 0.000 1.137 325 F CB 0.573 39.600 39.000 0.044 0.000 1.214 325 F HN -0.040 nan 8.300 nan 0.000 0.536 326 P HA 0.280 nan 4.420 nan 0.000 0.282 326 P C -0.017 177.366 177.300 0.138 0.000 1.287 326 P CA -0.403 62.789 63.100 0.154 0.000 0.792 326 P CB 0.688 32.464 31.700 0.127 0.000 1.163 327 A N -0.423 122.459 122.820 0.103 0.000 1.883 327 A HA -0.185 4.128 4.320 -0.011 0.000 0.217 327 A C 1.075 178.709 177.584 0.084 0.000 1.186 327 A CA 1.469 53.560 52.037 0.090 0.000 0.624 327 A CB -1.111 17.934 19.000 0.075 0.000 0.822 327 A HN 0.634 nan 8.150 nan 0.000 0.444 328 Q N 0.175 120.022 119.800 0.079 0.000 2.349 328 Q HA 0.501 4.835 4.340 -0.011 0.000 0.254 328 Q C -1.144 174.894 176.000 0.065 0.000 0.980 328 Q CA -0.308 55.537 55.803 0.069 0.000 0.924 328 Q CB 1.071 29.848 28.738 0.065 0.000 1.209 328 Q HN 0.496 nan 8.270 nan 0.000 0.445 329 L N 3.096 124.341 121.223 0.037 0.000 2.395 329 L HA 0.235 4.568 4.340 -0.011 0.000 0.269 329 L C 0.336 177.215 176.870 0.015 0.000 1.133 329 L CA -0.473 54.360 54.840 -0.011 0.000 0.812 329 L CB 0.466 42.465 42.059 -0.100 0.000 1.125 329 L HN 0.668 nan 8.230 nan 0.000 0.452 330 N N 0.216 118.922 118.700 0.011 0.000 2.457 330 N HA 0.069 4.802 4.740 -0.011 0.000 0.290 330 N C 0.493 176.036 175.510 0.056 0.000 1.232 330 N CA -0.760 52.327 53.050 0.062 0.000 0.852 330 N CB 0.333 38.871 38.487 0.085 0.000 1.313 330 N HN 0.525 nan 8.380 nan 0.000 0.522 331 Y N 0.195 120.489 120.300 -0.010 0.000 2.139 331 Y HA -0.267 4.276 4.550 -0.011 0.000 0.282 331 Y C 1.053 176.917 175.900 -0.060 0.000 1.179 331 Y CA 2.230 60.310 58.100 -0.034 0.000 1.161 331 Y CB -0.289 38.167 38.460 -0.006 0.000 0.970 331 Y HN 0.608 nan 8.280 nan 0.000 0.511 332 D N -0.572 119.771 120.400 -0.095 0.000 2.183 332 D HA -0.138 4.495 4.640 -0.011 0.000 0.203 332 D C 1.741 177.955 176.300 -0.144 0.000 0.969 332 D CA 1.321 55.223 54.000 -0.163 0.000 0.842 332 D CB -0.431 40.366 40.800 -0.005 0.000 0.957 332 D HN 0.600 nan 8.370 nan 0.000 0.484 333 N N -0.302 118.330 118.700 -0.114 0.000 2.104 333 N HA -0.122 4.611 4.740 -0.011 0.000 0.190 333 N C 1.734 177.015 175.510 -0.382 0.000 1.024 333 N CA 0.842 53.767 53.050 -0.208 0.000 0.853 333 N CB 0.232 38.504 38.487 -0.358 0.000 1.008 333 N HN 0.007 nan 8.380 nan 0.000 0.424 334 V N 0.813 120.521 119.914 -0.343 0.000 2.500 334 V HA -0.058 4.055 4.120 -0.011 0.000 0.243 334 V C 2.140 178.064 176.094 -0.284 0.000 1.039 334 V CA 1.005 63.117 62.300 -0.314 0.000 1.053 334 V CB -0.212 31.454 31.823 -0.261 0.000 0.695 334 V HN 0.285 nan 8.190 nan 0.000 0.463 335 M N 0.156 119.525 119.600 -0.385 0.000 2.073 335 M HA -0.079 4.394 4.480 -0.011 0.000 0.259 335 M C 2.012 178.163 176.300 -0.250 0.000 1.079 335 M CA 1.839 56.892 55.300 -0.412 0.000 1.131 335 M CB -1.072 31.078 32.600 -0.750 0.000 1.316 335 M HN 0.275 nan 8.290 nan 0.000 0.415 336 E N -0.360 119.717 120.200 -0.206 0.000 2.472 336 E HA 0.017 4.360 4.350 -0.011 0.000 0.196 336 E C 0.735 177.321 176.600 -0.024 0.000 1.033 336 E CA 0.236 56.575 56.400 -0.101 0.000 0.886 336 E CB 0.326 29.978 29.700 -0.081 0.000 0.944 336 E HN 0.505 nan 8.360 nan 0.000 0.492 337 E N -0.406 119.799 120.200 0.008 0.000 2.660 337 E HA 0.249 4.592 4.350 -0.011 0.000 0.216 337 E C -0.145 176.588 176.600 0.222 0.000 0.986 337 E CA -0.027 56.465 56.400 0.152 0.000 1.037 337 E CB 0.633 30.516 29.700 0.304 0.000 1.041 337 E HN 0.118 nan 8.360 nan 0.000 0.480 338 M N 1.804 121.450 119.600 0.077 0.000 2.944 338 M HA 0.196 4.669 4.480 -0.011 0.000 0.235 338 M C -2.110 174.224 176.300 0.057 0.000 1.188 338 M CA -1.458 53.896 55.300 0.090 0.000 0.688 338 M CB 1.100 33.691 32.600 -0.015 0.000 1.406 338 M HN -0.109 nan 8.290 nan 0.000 0.479 339 P HA -0.087 nan 4.420 nan 0.000 0.224 339 P C 1.184 178.532 177.300 0.081 0.000 1.157 339 P CA 1.034 64.165 63.100 0.052 0.000 0.799 339 P CB 0.127 31.862 31.700 0.059 0.000 0.809 340 F N 1.290 121.242 119.950 0.005 0.000 2.270 340 F HA 0.203 4.723 4.527 -0.012 0.000 0.295 340 F C 2.349 178.156 175.800 0.012 0.000 1.087 340 F CA 0.951 58.952 58.000 0.001 0.000 1.365 340 F CB -0.690 38.327 39.000 0.028 0.000 1.056 340 F HN -0.114 nan 8.300 nan 0.000 0.506 341 A N 0.123 122.977 122.820 0.057 0.000 1.883 341 A HA -0.268 4.046 4.320 -0.011 0.000 0.217 341 A C 2.231 179.760 177.584 -0.093 0.000 1.186 341 A CA 1.986 54.014 52.037 -0.014 0.000 0.624 341 A CB -1.091 17.936 19.000 0.044 0.000 0.822 341 A HN 0.534 nan 8.150 nan 0.000 0.444 342 E N -0.435 119.715 120.200 -0.082 0.000 2.058 342 E HA -0.280 4.063 4.350 -0.011 0.000 0.194 342 E C 2.198 178.712 176.600 -0.144 0.000 0.997 342 E CA 1.497 57.844 56.400 -0.089 0.000 0.801 342 E CB -0.205 29.445 29.700 -0.085 0.000 0.746 342 E HN 0.750 nan 8.360 nan 0.000 0.450 343 Q N -0.231 119.431 119.800 -0.230 0.000 2.077 343 Q HA -0.236 4.097 4.340 -0.011 0.000 0.206 343 Q C 2.481 178.233 176.000 -0.414 0.000 0.989 343 Q CA 1.980 57.582 55.803 -0.335 0.000 0.853 343 Q CB -0.267 28.227 28.738 -0.406 0.000 0.907 343 Q HN 0.453 nan 8.270 nan 0.000 0.418 344 C N -0.031 118.990 119.300 -0.465 0.000 2.413 344 C HA -0.171 4.282 4.460 -0.011 0.000 0.276 344 C C 2.883 177.922 174.990 0.081 0.000 1.236 344 C CA 0.801 59.674 59.018 -0.242 0.000 1.735 344 C CB -1.302 26.421 27.740 -0.028 0.000 2.031 344 C HN 0.655 nan 8.230 nan 0.000 0.474 345 A N 0.166 123.014 122.820 0.047 0.000 1.877 345 A HA -0.208 4.105 4.320 -0.011 0.000 0.216 345 A C 2.259 179.910 177.584 0.112 0.000 1.186 345 A CA 1.770 53.877 52.037 0.117 0.000 0.620 345 A CB -0.638 18.414 19.000 0.086 0.000 0.822 345 A HN 0.638 nan 8.150 nan 0.000 0.443 346 R N -0.578 119.940 120.500 0.030 0.000 2.096 346 R HA -0.179 4.154 4.340 -0.011 0.000 0.235 346 R C 2.107 178.389 176.300 -0.029 0.000 1.127 346 R CA 1.747 57.867 56.100 0.033 0.000 0.968 346 R CB -0.132 30.107 30.300 -0.101 0.000 0.861 346 R HN 0.570 nan 8.270 nan 0.000 0.440 347 E N -0.239 119.860 120.200 -0.169 0.000 2.216 347 E HA -0.047 4.296 4.350 -0.011 0.000 0.192 347 E C 1.455 177.991 176.600 -0.107 0.000 0.988 347 E CA 1.461 57.682 56.400 -0.299 0.000 0.834 347 E CB 0.104 29.372 29.700 -0.720 0.000 0.772 347 E HN 0.196 nan 8.360 nan 0.000 0.479 348 S N 0.094 115.919 115.700 0.207 0.000 2.383 348 S HA -0.051 4.413 4.470 -0.011 0.000 0.227 348 S C 1.884 176.505 174.600 0.034 0.000 1.026 348 S CA 1.174 59.546 58.200 0.286 0.000 0.981 348 S CB -0.227 63.194 63.200 0.369 0.000 0.818 348 S HN 0.329 nan 8.310 nan 0.000 0.472 349 I N 0.980 121.597 120.570 0.080 0.000 2.500 349 I HA -0.035 4.128 4.170 -0.011 0.000 0.252 349 I C 2.736 178.906 176.117 0.089 0.000 1.142 349 I CA 0.578 61.915 61.300 0.062 0.000 1.451 349 I CB -0.242 37.808 38.000 0.083 0.000 1.093 349 I HN 0.133 nan 8.210 nan 0.000 0.430 350 R N 1.789 122.323 120.500 0.057 0.000 2.096 350 R HA -0.147 4.186 4.340 -0.011 0.000 0.235 350 R C 2.262 178.439 176.300 -0.206 0.000 1.127 350 R CA 1.600 57.565 56.100 -0.225 0.000 0.968 350 R CB -0.419 29.703 30.300 -0.297 0.000 0.861 350 R HN 0.320 nan 8.270 nan 0.000 0.440 351 R N -0.233 120.170 120.500 -0.162 0.000 2.062 351 R HA -0.035 4.298 4.340 -0.011 0.000 0.226 351 R C -0.290 175.905 176.300 -0.175 0.000 1.125 351 R CA 1.460 57.457 56.100 -0.172 0.000 0.966 351 R CB 0.284 30.482 30.300 -0.170 0.000 0.861 351 R HN 0.017 nan 8.270 nan 0.000 0.433 352 D N 1.693 121.938 120.400 -0.258 0.000 2.513 352 D HA 0.216 4.849 4.640 -0.011 0.000 0.295 352 D C -2.581 173.649 176.300 -0.117 0.000 1.202 352 D CA -1.456 52.384 54.000 -0.267 0.000 0.849 352 D CB 1.575 41.956 40.800 -0.698 0.000 1.116 352 D HN 0.212 nan 8.370 nan 0.000 0.502 353 P HA 0.069 nan 4.420 nan 0.000 0.263 353 P C -1.961 175.334 177.300 -0.008 0.000 1.195 353 P CA -0.860 62.209 63.100 -0.051 0.000 0.762 353 P CB 1.096 32.691 31.700 -0.175 0.000 0.799 354 P HA -0.063 nan 4.420 nan 0.000 0.215 354 P C 0.421 177.739 177.300 0.030 0.000 1.157 354 P CA 1.377 64.505 63.100 0.047 0.000 0.868 354 P CB 0.120 31.843 31.700 0.039 0.000 0.788 355 L N -0.146 121.075 121.223 -0.004 0.000 2.282 355 L HA 0.122 4.455 4.340 -0.011 0.000 0.287 355 L C 1.314 178.174 176.870 -0.015 0.000 1.075 355 L CA -0.375 54.473 54.840 0.014 0.000 0.839 355 L CB 1.306 43.387 42.059 0.037 0.000 1.219 355 L HN -0.187 nan 8.230 nan 0.000 0.434 356 V N 3.721 123.644 119.914 0.014 0.000 2.788 356 V HA 0.061 4.174 4.120 -0.011 0.000 0.251 356 V C 0.856 176.938 176.094 -0.020 0.000 1.068 356 V CA 1.234 63.531 62.300 -0.005 0.000 1.090 356 V CB 0.076 31.927 31.823 0.046 0.000 0.710 356 V HN 0.638 nan 8.190 nan 0.000 0.467 357 M N 0.924 120.533 119.600 0.015 0.000 2.098 357 M HA 0.389 4.863 4.480 -0.011 0.000 0.265 357 M C -1.441 174.890 176.300 0.051 0.000 0.940 357 M CA 0.027 55.336 55.300 0.015 0.000 1.007 357 M CB 1.804 34.442 32.600 0.063 0.000 1.823 357 M HN 0.041 nan 8.290 nan 0.000 0.453 358 L N 4.365 125.596 121.223 0.013 0.000 2.276 358 L HA 0.583 4.916 4.340 -0.011 0.000 0.286 358 L C -0.197 176.766 176.870 0.155 0.000 1.061 358 L CA -0.063 54.860 54.840 0.140 0.000 0.807 358 L CB 0.963 43.133 42.059 0.184 0.000 1.177 358 L HN 0.654 nan 8.230 nan 0.000 0.429 359 M N 3.866 123.623 119.600 0.263 0.000 2.662 359 M HA 0.645 5.118 4.480 -0.011 0.000 0.310 359 M C -0.704 175.643 176.300 0.078 0.000 1.204 359 M CA -0.801 54.620 55.300 0.201 0.000 0.891 359 M CB 2.600 35.290 32.600 0.151 0.000 1.732 359 M HN 0.444 nan 8.290 nan 0.000 0.467 360 R N 1.132 121.661 120.500 0.048 0.000 2.707 360 R HA 0.482 4.815 4.340 -0.011 0.000 0.272 360 R C -1.487 174.774 176.300 -0.066 0.000 1.011 360 R CA -1.069 54.959 56.100 -0.120 0.000 0.893 360 R CB 1.960 32.100 30.300 -0.267 0.000 1.233 360 R HN 0.471 nan 8.270 nan 0.000 0.464 361 K N 0.972 121.318 120.400 -0.091 0.000 2.227 361 K HA 0.289 4.602 4.320 -0.011 0.000 0.280 361 K C -0.726 175.842 176.600 -0.055 0.000 1.041 361 K CA -0.388 55.867 56.287 -0.054 0.000 0.905 361 K CB 1.130 33.601 32.500 -0.047 0.000 1.068 361 K HN 0.341 nan 8.250 nan 0.000 0.470 362 V N 7.858 127.751 119.914 -0.036 0.000 2.387 362 V HA 0.082 4.195 4.120 -0.011 0.000 0.260 362 V C 1.094 177.171 176.094 -0.028 0.000 1.054 362 V CA -0.122 62.157 62.300 -0.034 0.000 0.967 362 V CB 0.297 32.108 31.823 -0.021 0.000 1.036 362 V HN 0.800 nan 8.190 nan 0.000 0.481 363 L N 3.297 124.500 121.223 -0.033 0.000 2.202 363 L HA 0.236 4.569 4.340 -0.011 0.000 0.205 363 L C 0.900 177.757 176.870 -0.023 0.000 1.083 363 L CA 0.886 55.709 54.840 -0.027 0.000 0.790 363 L CB -0.078 41.961 42.059 -0.033 0.000 0.942 363 L HN 0.481 nan 8.230 nan 0.000 0.452 364 K N 0.574 120.960 120.400 -0.024 0.000 2.378 364 K HA 0.377 4.690 4.320 -0.011 0.000 0.252 364 K C -2.512 174.081 176.600 -0.012 0.000 0.931 364 K CA -2.101 54.176 56.287 -0.017 0.000 0.794 364 K CB 2.017 34.505 32.500 -0.019 0.000 1.181 364 K HN -0.269 nan 8.250 nan 0.000 0.425 365 P HA -0.093 nan 4.420 nan 0.000 0.263 365 P C -0.516 176.788 177.300 0.007 0.000 1.175 365 P CA -0.074 63.028 63.100 0.003 0.000 0.761 365 P CB 0.319 32.024 31.700 0.007 0.000 0.794 366 V N 0.548 120.470 119.914 0.014 0.000 2.487 366 V HA 0.407 4.520 4.120 -0.011 0.000 0.298 366 V C -0.118 175.999 176.094 0.039 0.000 1.028 366 V CA -1.193 61.120 62.300 0.022 0.000 0.860 366 V CB 1.478 33.312 31.823 0.018 0.000 0.991 366 V HN 0.208 nan 8.190 nan 0.000 0.427 367 Q N 2.832 122.656 119.800 0.039 0.000 2.281 367 Q HA 0.540 4.873 4.340 -0.011 0.000 0.267 367 Q C -0.526 175.513 176.000 0.064 0.000 1.053 367 Q CA 0.359 56.191 55.803 0.049 0.000 0.905 367 Q CB 1.317 30.076 28.738 0.035 0.000 1.195 367 Q HN 0.791 nan 8.270 nan 0.000 0.398 368 V N 3.186 123.152 119.914 0.088 0.000 2.483 368 V HA 0.669 4.782 4.120 -0.011 0.000 0.297 368 V C 0.899 177.060 176.094 0.111 0.000 1.027 368 V CA -0.011 62.354 62.300 0.109 0.000 0.855 368 V CB 1.060 32.958 31.823 0.125 0.000 0.995 368 V HN 1.018 nan 8.190 nan 0.000 0.424 369 G N 5.391 114.241 108.800 0.084 0.000 2.661 369 G HA2 -0.356 3.597 3.960 -0.011 0.000 0.327 369 G HA3 -0.356 3.597 3.960 -0.011 0.000 0.327 369 G C 0.977 175.852 174.900 -0.042 0.000 1.320 369 G CA 1.084 46.204 45.100 0.034 0.000 0.997 369 G HN 0.979 nan 8.290 nan 0.000 0.543 370 K N -0.667 119.620 120.400 -0.188 0.000 2.155 370 K HA 0.097 4.411 4.320 -0.011 0.000 0.203 370 K C 1.167 177.619 176.600 -0.247 0.000 1.052 370 K CA 1.122 57.239 56.287 -0.284 0.000 0.948 370 K CB -0.074 32.153 32.500 -0.454 0.000 0.728 370 K HN 0.537 nan 8.250 nan 0.000 0.448 371 Y N 1.215 121.534 120.300 0.031 0.000 2.260 371 Y HA 0.292 4.838 4.550 -0.006 0.000 0.339 371 Y C 0.360 176.272 175.900 0.019 0.000 1.317 371 Y CA -1.218 56.897 58.100 0.025 0.000 1.514 371 Y CB 0.904 39.379 38.460 0.025 0.000 1.382 371 Y HN -0.312 nan 8.280 nan 0.000 0.581 372 V N 1.716 121.753 119.914 0.204 0.000 2.531 372 V HA 0.285 4.398 4.120 -0.011 0.000 0.301 372 V C -0.950 175.190 176.094 0.078 0.000 1.034 372 V CA -0.979 61.386 62.300 0.108 0.000 0.865 372 V CB 1.785 33.651 31.823 0.071 0.000 0.995 372 V HN 0.465 nan 8.190 nan 0.000 0.424 373 V N 7.826 127.771 119.914 0.051 0.000 2.364 373 V HA 0.345 4.459 4.120 -0.011 0.000 0.272 373 V C -1.942 174.158 176.094 0.010 0.000 1.036 373 V CA -1.647 60.665 62.300 0.019 0.000 0.880 373 V CB 1.323 33.153 31.823 0.011 0.000 0.991 373 V HN 0.718 nan 8.190 nan 0.000 0.460 374 P HA 0.152 nan 4.420 nan 0.000 0.272 374 P C -0.071 177.226 177.300 -0.005 0.000 1.223 374 P CA -0.395 62.705 63.100 0.000 0.000 0.784 374 P CB 0.712 32.410 31.700 -0.003 0.000 0.923 375 E N 0.469 120.666 120.200 -0.005 0.000 2.422 375 E HA 0.234 4.577 4.350 -0.011 0.000 0.260 375 E C 0.848 177.444 176.600 -0.008 0.000 1.108 375 E CA -0.153 56.242 56.400 -0.008 0.000 0.943 375 E CB -0.529 29.166 29.700 -0.008 0.000 0.961 375 E HN 0.746 nan 8.360 nan 0.000 0.443 376 G N 1.384 110.179 108.800 -0.008 0.000 2.225 376 G HA2 -0.268 3.685 3.960 -0.011 0.000 0.254 376 G HA3 -0.268 3.685 3.960 -0.011 0.000 0.254 376 G C -0.013 174.884 174.900 -0.003 0.000 0.988 376 G CA 0.312 45.410 45.100 -0.004 0.000 0.625 376 G HN 0.747 nan 8.290 nan 0.000 0.527 377 D N 0.441 120.836 120.400 -0.008 0.000 2.264 377 D HA 0.512 5.146 4.640 -0.011 0.000 0.249 377 D C 0.694 176.991 176.300 -0.005 0.000 1.070 377 D CA -0.443 53.551 54.000 -0.009 0.000 0.912 377 D CB 0.623 41.413 40.800 -0.018 0.000 1.193 377 D HN 0.266 nan 8.370 nan 0.000 0.427 378 I N 3.789 124.362 120.570 0.004 0.000 2.325 378 I HA 0.238 4.401 4.170 -0.011 0.000 0.291 378 I C 0.531 176.652 176.117 0.006 0.000 1.019 378 I CA -0.563 60.747 61.300 0.016 0.000 1.302 378 I CB 1.277 39.310 38.000 0.055 0.000 1.401 378 I HN 0.225 nan 8.210 nan 0.000 0.485 379 I N 6.147 126.735 120.570 0.030 0.000 2.437 379 I HA 0.700 4.863 4.170 -0.011 0.000 0.298 379 I C -0.329 175.859 176.117 0.118 0.000 0.984 379 I CA -0.216 61.117 61.300 0.055 0.000 1.214 379 I CB 1.365 39.428 38.000 0.105 0.000 1.365 379 I HN 0.690 nan 8.210 nan 0.000 0.469 380 A N 6.222 129.000 122.820 -0.070 0.000 2.475 380 A HA 0.599 4.912 4.320 -0.011 0.000 0.301 380 A C -1.549 175.610 177.584 -0.709 0.000 1.059 380 A CA -0.496 51.378 52.037 -0.272 0.000 0.710 380 A CB 1.489 20.387 19.000 -0.170 0.000 1.288 380 A HN 0.785 nan 8.150 nan 0.000 0.408 381 C N 1.678 120.286 119.300 -1.155 0.000 2.319 381 C HA 0.765 5.218 4.460 -0.011 0.000 0.323 381 C C 0.393 175.070 174.990 -0.522 0.000 1.277 381 C CA -0.226 58.189 59.018 -1.005 0.000 1.517 381 C CB 0.101 26.887 27.740 -1.591 0.000 2.206 381 C HN 0.965 nan 8.230 nan 0.000 0.486 382 S N 7.045 122.551 115.700 -0.323 0.000 2.466 382 S HA 0.410 4.873 4.470 -0.011 0.000 0.313 382 S C -1.373 173.095 174.600 -0.219 0.000 1.078 382 S CA -1.120 56.964 58.200 -0.193 0.000 1.115 382 S CB 0.795 63.944 63.200 -0.084 0.000 1.006 382 S HN 0.756 nan 8.310 nan 0.000 0.487 383 P HA -0.170 nan 4.420 nan 0.000 0.216 383 P C 1.598 178.558 177.300 -0.567 0.000 1.154 383 P CA 0.627 63.393 63.100 -0.557 0.000 0.865 383 P CB 0.072 31.430 31.700 -0.569 0.000 0.789 384 L N -0.902 120.139 121.223 -0.304 0.000 1.990 384 L HA -0.186 4.147 4.340 -0.011 0.000 0.213 384 L C 2.202 179.013 176.870 -0.098 0.000 1.072 384 L CA 1.919 56.658 54.840 -0.168 0.000 0.755 384 L CB -1.604 40.393 42.059 -0.104 0.000 0.889 384 L HN -0.099 nan 8.230 nan 0.000 0.432 385 L N -1.267 119.918 121.223 -0.064 0.000 2.027 385 L HA -0.117 4.216 4.340 -0.011 0.000 0.206 385 L C 2.487 179.399 176.870 0.069 0.000 1.074 385 L CA 2.043 56.894 54.840 0.018 0.000 0.745 385 L CB -0.869 41.231 42.059 0.069 0.000 0.898 385 L HN 0.284 nan 8.230 nan 0.000 0.433 386 S N -0.913 114.831 115.700 0.074 0.000 2.383 386 S HA -0.215 4.249 4.470 -0.011 0.000 0.229 386 S C 1.766 176.554 174.600 0.314 0.000 1.030 386 S CA 1.365 59.707 58.200 0.237 0.000 1.002 386 S CB -0.671 62.740 63.200 0.353 0.000 0.829 386 S HN 0.581 nan 8.310 nan 0.000 0.467 387 H N 1.264 120.304 119.070 -0.049 0.000 2.563 387 H HA 0.145 4.694 4.556 -0.012 0.000 0.272 387 H C 1.645 176.834 175.328 -0.233 0.000 1.005 387 H CA 0.610 56.441 56.048 -0.361 0.000 1.171 387 H CB -0.038 29.484 29.762 -0.400 0.000 1.351 387 H HN 0.341 nan 8.280 nan 0.000 0.602 388 Q N -0.368 119.492 119.800 0.100 0.000 2.281 388 Q HA 0.034 4.367 4.340 -0.011 0.000 0.215 388 Q C 0.314 176.410 176.000 0.161 0.000 0.867 388 Q CA -0.059 55.801 55.803 0.095 0.000 0.940 388 Q CB 0.644 29.418 28.738 0.060 0.000 1.111 388 Q HN 0.456 nan 8.270 nan 0.000 0.513 389 D N 1.893 122.433 120.400 0.233 0.000 2.531 389 D HA -0.088 4.545 4.640 -0.011 0.000 0.239 389 D C 0.310 176.730 176.300 0.199 0.000 1.144 389 D CA 0.428 54.551 54.000 0.204 0.000 0.869 389 D CB 0.911 41.832 40.800 0.203 0.000 1.160 389 D HN 0.174 nan 8.370 nan 0.000 0.484 390 E N 2.610 122.882 120.200 0.120 0.000 2.285 390 E HA -0.139 4.204 4.350 -0.011 0.000 0.194 390 E C 1.490 178.122 176.600 0.053 0.000 0.997 390 E CA 0.306 56.761 56.400 0.092 0.000 0.845 390 E CB 0.266 30.005 29.700 0.064 0.000 0.782 390 E HN 0.636 nan 8.360 nan 0.000 0.491 391 E N 0.835 121.058 120.200 0.038 0.000 2.152 391 E HA -0.122 4.221 4.350 -0.011 0.000 0.192 391 E C 1.886 178.438 176.600 -0.081 0.000 0.983 391 E CA 0.878 57.279 56.400 0.001 0.000 0.818 391 E CB 0.073 29.795 29.700 0.037 0.000 0.758 391 E HN 0.199 nan 8.360 nan 0.000 0.467 392 A N 0.256 122.994 122.820 -0.137 0.000 1.878 392 A HA 0.083 4.396 4.320 -0.011 0.000 0.213 392 A C 0.503 177.683 177.584 -0.673 0.000 1.192 392 A CA 0.470 52.237 52.037 -0.450 0.000 0.619 392 A CB 0.039 18.733 19.000 -0.510 0.000 0.837 392 A HN 0.232 nan 8.150 nan 0.000 0.446 393 F N 1.208 121.151 119.950 -0.012 0.000 2.564 393 F HA 0.343 4.865 4.527 -0.009 0.000 0.361 393 F C -2.548 173.245 175.800 -0.011 0.000 1.161 393 F CA -2.931 55.056 58.000 -0.022 0.000 1.198 393 F CB 1.026 40.010 39.000 -0.027 0.000 1.424 393 F HN 0.004 nan 8.300 nan 0.000 0.517 394 P HA -0.115 nan 4.420 nan 0.000 0.267 394 P C 0.094 177.439 177.300 0.075 0.000 1.200 394 P CA 0.337 63.477 63.100 0.066 0.000 0.772 394 P CB 0.617 32.334 31.700 0.028 0.000 0.855 395 N N 1.390 120.128 118.700 0.063 0.000 2.667 395 N HA -0.157 4.576 4.740 -0.011 0.000 0.263 395 N C -1.521 174.027 175.510 0.064 0.000 1.038 395 N CA -0.456 52.629 53.050 0.058 0.000 0.749 395 N CB -0.311 38.206 38.487 0.051 0.000 0.892 395 N HN 0.297 nan 8.380 nan 0.000 0.546 396 P HA -0.069 nan 4.420 nan 0.000 0.225 396 P C 0.913 178.227 177.300 0.023 0.000 1.156 396 P CA 0.667 63.803 63.100 0.061 0.000 0.787 396 P CB 0.231 31.976 31.700 0.076 0.000 0.802 397 R N -0.001 120.522 120.500 0.039 0.000 2.313 397 R HA 0.111 4.445 4.340 -0.011 0.000 0.199 397 R C 0.792 177.130 176.300 0.063 0.000 0.958 397 R CA 0.125 56.250 56.100 0.041 0.000 1.047 397 R CB -0.759 29.573 30.300 0.052 0.000 0.955 397 R HN 0.411 nan 8.270 nan 0.000 0.481 398 E N 0.222 120.459 120.200 0.063 0.000 2.200 398 E HA -0.003 4.340 4.350 -0.011 0.000 0.283 398 E C -1.065 175.579 176.600 0.074 0.000 1.015 398 E CA -0.696 55.761 56.400 0.095 0.000 0.819 398 E CB 0.577 30.331 29.700 0.089 0.000 1.081 398 E HN 0.046 nan 8.360 nan 0.000 0.397 399 W N 6.305 127.541 121.300 -0.106 0.000 2.666 399 W HA 0.130 4.784 4.660 -0.010 0.000 0.365 399 W C -0.548 175.857 176.519 -0.190 0.000 1.224 399 W CA -0.244 56.949 57.345 -0.255 0.000 1.515 399 W CB -0.037 29.142 29.460 -0.467 0.000 1.562 399 W HN 0.402 nan 8.180 nan 0.000 0.455 400 N N 6.964 125.375 118.700 -0.482 0.000 2.626 400 N HA 0.333 5.066 4.740 -0.011 0.000 0.249 400 N C -1.974 173.118 175.510 -0.695 0.000 1.021 400 N CA -2.303 50.459 53.050 -0.481 0.000 0.886 400 N CB 1.638 40.040 38.487 -0.142 0.000 1.149 400 N HN 0.031 nan 8.380 nan 0.000 0.517 401 P HA -0.082 nan 4.420 nan 0.000 0.223 401 P C 0.406 177.482 177.300 -0.373 0.000 1.144 401 P CA 1.043 63.615 63.100 -0.879 0.000 0.783 401 P CB 0.433 31.479 31.700 -1.089 0.000 0.771 402 E N -0.657 119.432 120.200 -0.185 0.000 2.447 402 E HA 0.001 4.344 4.350 -0.011 0.000 0.195 402 E C 0.922 177.487 176.600 -0.059 0.000 1.028 402 E CA 0.101 56.492 56.400 -0.014 0.000 0.876 402 E CB -0.262 29.496 29.700 0.097 0.000 0.885 402 E HN 0.480 nan 8.360 nan 0.000 0.500 403 R N 1.784 122.215 120.500 -0.114 0.000 2.734 403 R HA 0.090 4.423 4.340 -0.011 0.000 0.266 403 R C 0.334 176.584 176.300 -0.084 0.000 1.044 403 R CA -0.290 55.762 56.100 -0.081 0.000 1.128 403 R CB 0.182 30.441 30.300 -0.069 0.000 1.010 403 R HN -0.273 nan 8.270 nan 0.000 0.461 404 N N 3.232 121.887 118.700 -0.074 0.000 2.408 404 N HA 0.038 4.771 4.740 -0.011 0.000 0.257 404 N C 0.518 175.957 175.510 -0.117 0.000 1.064 404 N CA -0.397 52.597 53.050 -0.093 0.000 0.952 404 N CB 0.857 39.291 38.487 -0.088 0.000 1.093 404 N HN 0.675 nan 8.380 nan 0.000 0.490 405 M N 2.296 121.829 119.600 -0.111 0.000 2.349 405 M HA -0.016 4.457 4.480 -0.011 0.000 0.266 405 M C 0.997 177.222 176.300 -0.125 0.000 1.076 405 M CA 0.970 56.221 55.300 -0.080 0.000 1.126 405 M CB -0.531 31.958 32.600 -0.184 0.000 1.392 405 M HN 0.363 nan 8.290 nan 0.000 0.440 406 K N 0.691 121.017 120.400 -0.123 0.000 2.446 406 K HA 0.133 4.446 4.320 -0.011 0.000 0.203 406 K C 1.274 177.799 176.600 -0.126 0.000 1.027 406 K CA -0.046 56.182 56.287 -0.099 0.000 1.166 406 K CB -0.269 32.192 32.500 -0.064 0.000 0.869 406 K HN -0.016 nan 8.250 nan 0.000 0.504 407 L N -0.140 120.968 121.223 -0.191 0.000 2.043 407 L HA -0.087 4.246 4.340 -0.011 0.000 0.212 407 L C -0.033 176.739 176.870 -0.164 0.000 1.075 407 L CA 1.553 56.283 54.840 -0.182 0.000 0.752 407 L CB 0.136 42.046 42.059 -0.248 0.000 0.891 407 L HN -0.077 nan 8.230 nan 0.000 0.432 408 V N 0.556 120.333 119.914 -0.229 0.000 2.325 408 V HA 0.188 4.302 4.120 -0.011 0.000 0.280 408 V C -0.669 175.339 176.094 -0.143 0.000 1.016 408 V CA -1.190 60.998 62.300 -0.187 0.000 0.818 408 V CB 0.981 32.609 31.823 -0.325 0.000 1.019 408 V HN 0.112 nan 8.190 nan 0.000 0.434 409 D N 3.900 124.263 120.400 -0.060 0.000 2.502 409 D HA 0.355 4.988 4.640 -0.011 0.000 0.249 409 D C 1.194 177.499 176.300 0.008 0.000 1.188 409 D CA 2.257 56.249 54.000 -0.013 0.000 0.890 409 D CB 0.613 41.421 40.800 0.013 0.000 1.140 409 D HN 0.906 nan 8.370 nan 0.000 0.505 410 G N 2.581 111.414 108.800 0.055 0.000 2.253 410 G HA2 -0.235 3.718 3.960 -0.011 0.000 0.209 410 G HA3 -0.235 3.718 3.960 -0.011 0.000 0.209 410 G C 1.184 176.179 174.900 0.158 0.000 0.997 410 G CA 0.386 45.557 45.100 0.119 0.000 0.640 410 G HN 0.800 nan 8.290 nan 0.000 0.496 411 A N -0.139 122.713 122.820 0.055 0.000 1.933 411 A HA 0.438 4.751 4.320 -0.011 0.000 0.218 411 A C 1.053 178.973 177.584 0.560 0.000 1.175 411 A CA 1.525 53.628 52.037 0.110 0.000 0.628 411 A CB -0.265 18.702 19.000 -0.056 0.000 0.814 411 A HN 1.331 nan 8.150 nan 0.000 0.444 412 F N 0.610 120.811 119.950 0.418 0.000 2.420 412 F HA 0.405 4.925 4.527 -0.012 0.000 0.352 412 F C 0.202 176.223 175.800 0.368 0.000 1.108 412 F CA -0.860 57.409 58.000 0.448 0.000 1.162 412 F CB 0.963 40.128 39.000 0.275 0.000 1.118 412 F HN 0.206 nan 8.300 nan 0.000 0.510 413 C N 4.216 123.396 119.300 -0.199 0.000 3.359 413 C HA 0.443 4.896 4.460 -0.011 0.000 0.194 413 C C 1.446 176.150 174.990 -0.477 0.000 1.659 413 C CA -0.336 58.518 59.018 -0.274 0.000 1.338 413 C CB -0.432 27.230 27.740 -0.130 0.000 2.109 413 C HN 1.040 nan 8.230 nan 0.000 0.518 414 G N 0.766 108.961 108.800 -1.009 0.000 2.422 414 G HA2 -0.030 3.923 3.960 -0.011 0.000 0.218 414 G HA3 -0.030 3.923 3.960 -0.011 0.000 0.218 414 G C 0.617 175.261 174.900 -0.426 0.000 1.146 414 G CA 1.020 45.745 45.100 -0.626 0.000 0.769 414 G HN 0.594 nan 8.290 nan 0.000 0.547 415 F N 1.296 121.241 119.950 -0.008 0.000 2.684 415 F HA 0.459 4.978 4.527 -0.012 0.000 0.298 415 F C 1.476 177.295 175.800 0.032 0.000 1.120 415 F CA 0.014 58.060 58.000 0.076 0.000 1.332 415 F CB 0.465 39.550 39.000 0.141 0.000 0.986 415 F HN 0.383 nan 8.300 nan 0.000 0.524 416 G N 1.095 109.924 108.800 0.048 0.000 2.750 416 G HA2 0.192 4.145 3.960 -0.011 0.000 0.228 416 G HA3 0.192 4.145 3.960 -0.011 0.000 0.228 416 G C -0.622 174.083 174.900 -0.325 0.000 1.367 416 G CA -0.518 44.555 45.100 -0.045 0.000 0.871 416 G HN 0.899 nan 8.290 nan 0.000 0.560 417 A N -2.058 120.459 122.820 -0.504 0.000 2.581 417 A HA 1.172 5.486 4.320 -0.011 0.000 0.290 417 A C 1.386 178.994 177.584 0.040 0.000 1.119 417 A CA 1.259 53.069 52.037 -0.379 0.000 0.670 417 A CB 0.696 19.213 19.000 -0.806 0.000 1.280 417 A HN 3.121 nan 8.150 nan 0.000 0.425 418 G N -1.055 107.803 108.800 0.096 0.000 2.583 418 G HA2 -0.119 3.834 3.960 -0.011 0.000 0.292 418 G HA3 -0.119 3.834 3.960 -0.011 0.000 0.292 418 G C 1.097 176.066 174.900 0.115 0.000 1.203 418 G CA 1.571 46.766 45.100 0.158 0.000 0.987 418 G HN 1.791 nan 8.290 nan 0.000 0.554 419 V N 0.438 120.415 119.914 0.105 0.000 2.515 419 V HA -0.058 4.056 4.120 -0.011 0.000 0.250 419 V C 1.924 177.930 176.094 -0.147 0.000 1.058 419 V CA 2.552 64.830 62.300 -0.037 0.000 1.064 419 V CB -0.534 31.241 31.823 -0.079 0.000 0.675 419 V HN 0.673 nan 8.190 nan 0.000 0.461 420 H N 0.593 119.735 119.070 0.120 0.000 2.505 420 H HA 0.200 4.749 4.556 -0.012 0.000 0.286 420 H C 0.806 176.236 175.328 0.171 0.000 1.072 420 H CA -0.360 55.772 56.048 0.140 0.000 1.141 420 H CB 0.182 30.032 29.762 0.147 0.000 1.550 420 H HN 0.590 nan 8.280 nan 0.000 0.547 421 K N 0.591 121.116 120.400 0.209 0.000 2.527 421 K HA -0.009 4.304 4.320 -0.011 0.000 0.278 421 K C 0.276 176.996 176.600 0.200 0.000 0.981 421 K CA -0.231 56.165 56.287 0.182 0.000 1.009 421 K CB 0.656 33.221 32.500 0.107 0.000 0.895 421 K HN 0.013 nan 8.250 nan 0.000 0.493 422 C N 4.806 124.259 119.300 0.254 0.000 2.563 422 C HA 0.022 4.475 4.460 -0.011 0.000 0.411 422 C C 1.732 176.845 174.990 0.204 0.000 1.386 422 C CA -0.256 58.934 59.018 0.285 0.000 1.703 422 C CB -1.389 26.622 27.740 0.452 0.000 2.596 422 C HN 0.986 nan 8.230 nan 0.000 0.605 423 I N 3.132 123.813 120.570 0.186 0.000 4.057 423 I HA 0.357 4.521 4.170 -0.011 0.000 0.334 423 I C 1.410 177.625 176.117 0.163 0.000 1.308 423 I CA 0.857 62.237 61.300 0.135 0.000 1.125 423 I CB -0.264 37.792 38.000 0.092 0.000 1.034 423 I HN 0.660 nan 8.210 nan 0.000 0.401 424 G N 1.010 109.944 108.800 0.224 0.000 3.277 424 G HA2 0.052 4.005 3.960 -0.011 0.000 0.243 424 G HA3 0.052 4.005 3.960 -0.011 0.000 0.243 424 G C 1.107 176.198 174.900 0.318 0.000 1.107 424 G CA -0.012 45.263 45.100 0.292 0.000 0.771 424 G HN 0.448 nan 8.290 nan 0.000 0.544 425 E N 1.083 121.406 120.200 0.206 0.000 2.033 425 E HA -0.223 4.121 4.350 -0.011 0.000 0.199 425 E C 2.054 178.648 176.600 -0.011 0.000 1.011 425 E CA 1.144 57.526 56.400 -0.031 0.000 0.815 425 E CB 0.033 29.416 29.700 -0.527 0.000 0.755 425 E HN 0.127 nan 8.360 nan 0.000 0.451 426 K N 0.127 120.547 120.400 0.032 0.000 2.009 426 K HA -0.192 4.121 4.320 -0.011 0.000 0.210 426 K C 2.123 178.805 176.600 0.137 0.000 1.049 426 K CA 1.394 57.705 56.287 0.041 0.000 0.929 426 K CB -0.891 31.666 32.500 0.095 0.000 0.714 426 K HN 0.237 nan 8.250 nan 0.000 0.440 427 F N 1.562 121.683 119.950 0.284 0.000 2.126 427 F HA -0.152 4.368 4.527 -0.012 0.000 0.299 427 F C 2.159 178.115 175.800 0.259 0.000 1.096 427 F CA 1.923 60.207 58.000 0.473 0.000 1.255 427 F CB -0.702 38.598 39.000 0.500 0.000 0.997 427 F HN 0.091 nan 8.300 nan 0.000 0.479 428 G N 0.672 109.612 108.800 0.233 0.000 2.418 428 G HA2 -0.221 3.733 3.960 -0.011 0.000 0.217 428 G HA3 -0.221 3.733 3.960 -0.011 0.000 0.217 428 G C 1.769 176.678 174.900 0.015 0.000 1.158 428 G CA 1.093 46.264 45.100 0.118 0.000 0.771 428 G HN 0.439 nan 8.290 nan 0.000 0.545 429 L N -0.281 120.957 121.223 0.025 0.000 2.093 429 L HA -0.000 4.333 4.340 -0.011 0.000 0.208 429 L C 2.682 179.486 176.870 -0.110 0.000 1.085 429 L CA 0.347 55.174 54.840 -0.023 0.000 0.755 429 L CB -0.438 41.589 42.059 -0.053 0.000 0.904 429 L HN 0.230 nan 8.230 nan 0.000 0.435 430 L N -0.093 121.020 121.223 -0.182 0.000 2.013 430 L HA -0.283 4.050 4.340 -0.011 0.000 0.212 430 L C 2.559 179.313 176.870 -0.194 0.000 1.073 430 L CA 1.884 56.582 54.840 -0.237 0.000 0.753 430 L CB -0.590 41.273 42.059 -0.327 0.000 0.890 430 L HN 0.270 nan 8.230 nan 0.000 0.432 431 Q N -1.121 118.529 119.800 -0.250 0.000 1.942 431 Q HA -0.184 4.149 4.340 -0.011 0.000 0.203 431 Q C 2.173 178.101 176.000 -0.119 0.000 0.987 431 Q CA 2.116 57.793 55.803 -0.210 0.000 0.844 431 Q CB -0.542 28.033 28.738 -0.272 0.000 0.911 431 Q HN 0.456 nan 8.270 nan 0.000 0.423 432 V N 1.693 121.557 119.914 -0.082 0.000 2.277 432 V HA -0.359 3.754 4.120 -0.011 0.000 0.253 432 V C 2.168 178.240 176.094 -0.037 0.000 1.067 432 V CA 2.226 64.505 62.300 -0.035 0.000 1.047 432 V CB -0.555 31.277 31.823 0.015 0.000 0.649 432 V HN 0.352 nan 8.190 nan 0.000 0.447 433 K N -0.574 119.792 120.400 -0.057 0.000 2.001 433 K HA -0.131 4.182 4.320 -0.011 0.000 0.208 433 K C 2.221 178.780 176.600 -0.069 0.000 1.048 433 K CA 1.879 58.129 56.287 -0.062 0.000 0.932 433 K CB -0.565 31.879 32.500 -0.094 0.000 0.715 433 K HN 0.470 nan 8.250 nan 0.000 0.437 434 T N 1.137 115.639 114.554 -0.088 0.000 2.788 434 T HA -0.107 4.236 4.350 -0.011 0.000 0.268 434 T C 2.031 176.706 174.700 -0.043 0.000 1.044 434 T CA 1.133 63.188 62.100 -0.076 0.000 1.139 434 T CB -0.177 68.650 68.868 -0.068 0.000 0.867 434 T HN -0.058 nan 8.240 nan 0.000 0.454 435 V N 1.411 121.298 119.914 -0.045 0.000 2.307 435 V HA -0.089 4.024 4.120 -0.011 0.000 0.245 435 V C 2.503 178.605 176.094 0.013 0.000 1.045 435 V CA 1.373 63.657 62.300 -0.027 0.000 1.024 435 V CB -0.665 31.125 31.823 -0.055 0.000 0.651 435 V HN 0.431 nan 8.190 nan 0.000 0.449 436 L N 0.197 121.424 121.223 0.007 0.000 2.042 436 L HA -0.214 4.119 4.340 -0.011 0.000 0.210 436 L C 2.654 179.560 176.870 0.059 0.000 1.076 436 L CA 1.740 56.600 54.840 0.033 0.000 0.749 436 L CB -0.739 41.335 42.059 0.025 0.000 0.893 436 L HN 0.389 nan 8.230 nan 0.000 0.432 437 A N -1.086 121.755 122.820 0.035 0.000 2.015 437 A HA -0.134 4.179 4.320 -0.011 0.000 0.219 437 A C 2.298 179.936 177.584 0.089 0.000 1.163 437 A CA 1.995 54.061 52.037 0.049 0.000 0.646 437 A CB -0.544 18.444 19.000 -0.019 0.000 0.806 437 A HN 0.387 nan 8.150 nan 0.000 0.448 438 T N -0.802 113.804 114.554 0.087 0.000 2.814 438 T HA -0.032 4.311 4.350 -0.011 0.000 0.254 438 T C 1.923 176.748 174.700 0.209 0.000 1.037 438 T CA 1.289 63.462 62.100 0.122 0.000 1.143 438 T CB -0.346 68.570 68.868 0.080 0.000 0.866 438 T HN 0.116 nan 8.240 nan 0.000 0.431 439 V N 2.027 122.080 119.914 0.232 0.000 2.287 439 V HA -0.107 4.006 4.120 -0.011 0.000 0.248 439 V C 2.389 178.768 176.094 0.474 0.000 1.053 439 V CA 1.580 64.117 62.300 0.395 0.000 1.027 439 V CB -0.678 31.370 31.823 0.375 0.000 0.646 439 V HN 0.433 nan 8.190 nan 0.000 0.447 440 L N -0.358 121.070 121.223 0.341 0.000 2.478 440 L HA -0.015 4.318 4.340 -0.011 0.000 0.223 440 L C 2.544 179.627 176.870 0.354 0.000 1.140 440 L CA 0.790 55.835 54.840 0.342 0.000 0.842 440 L CB -0.507 41.625 42.059 0.123 0.000 0.953 440 L HN 0.286 nan 8.230 nan 0.000 0.452 441 R N 0.101 120.773 120.500 0.287 0.000 2.193 441 R HA -0.096 4.237 4.340 -0.011 0.000 0.213 441 R C 0.654 177.075 176.300 0.202 0.000 1.055 441 R CA 1.155 57.405 56.100 0.249 0.000 0.995 441 R CB 0.263 30.682 30.300 0.198 0.000 0.893 441 R HN 0.306 nan 8.270 nan 0.000 0.459 442 D N -1.617 118.925 120.400 0.237 0.000 2.500 442 D HA 0.110 4.743 4.640 -0.011 0.000 0.218 442 D C -0.778 175.402 176.300 -0.200 0.000 1.140 442 D CA 0.329 54.364 54.000 0.059 0.000 0.830 442 D CB 0.638 41.524 40.800 0.144 0.000 1.055 442 D HN 0.038 nan 8.370 nan 0.000 0.512 443 Y N 0.338 120.720 120.300 0.135 0.000 2.562 443 Y HA 0.347 4.890 4.550 -0.011 0.000 0.345 443 Y C -0.260 175.607 175.900 -0.054 0.000 1.045 443 Y CA -1.046 57.034 58.100 -0.033 0.000 1.028 443 Y CB 1.957 40.320 38.460 -0.162 0.000 1.297 443 Y HN -0.353 nan 8.280 nan 0.000 0.463 444 D N 0.712 121.047 120.400 -0.108 0.000 2.414 444 D HA 0.596 5.230 4.640 -0.011 0.000 0.241 444 D C -1.377 174.664 176.300 -0.432 0.000 1.008 444 D CA -0.217 53.751 54.000 -0.052 0.000 1.001 444 D CB 1.997 42.798 40.800 0.001 0.000 1.277 444 D HN 0.237 nan 8.370 nan 0.000 0.538 445 F N -0.028 119.962 119.950 0.068 0.000 2.601 445 F HA 0.360 4.880 4.527 -0.011 0.000 0.309 445 F C 0.124 175.923 175.800 -0.002 0.000 1.089 445 F CA -0.741 57.266 58.000 0.011 0.000 0.940 445 F CB 2.101 41.090 39.000 -0.018 0.000 1.273 445 F HN -0.010 nan 8.300 nan 0.000 0.450 446 E N 2.183 122.469 120.200 0.144 0.000 2.293 446 E HA 0.555 4.899 4.350 -0.011 0.000 0.270 446 E C -1.190 175.437 176.600 0.046 0.000 0.879 446 E CA -0.906 55.537 56.400 0.071 0.000 0.756 446 E CB 2.845 32.556 29.700 0.019 0.000 1.208 446 E HN 0.412 nan 8.360 nan 0.000 0.428 447 L N 2.299 123.535 121.223 0.023 0.000 2.472 447 L HA 0.179 4.513 4.340 -0.011 0.000 0.260 447 L C 1.006 177.870 176.870 -0.010 0.000 1.209 447 L CA -0.113 54.724 54.840 -0.005 0.000 0.817 447 L CB 0.351 42.402 42.059 -0.014 0.000 1.106 447 L HN 0.528 nan 8.230 nan 0.000 0.479 448 L N 0.392 121.603 121.223 -0.020 0.000 2.766 448 L HA 0.367 4.700 4.340 -0.011 0.000 0.242 448 L C 0.556 177.415 176.870 -0.018 0.000 1.136 448 L CA 0.082 54.910 54.840 -0.021 0.000 0.933 448 L CB 0.455 42.499 42.059 -0.025 0.000 1.241 448 L HN 0.845 nan 8.230 nan 0.000 0.522 449 G N -0.137 108.652 108.800 -0.017 0.000 2.494 449 G HA2 0.338 4.291 3.960 -0.011 0.000 0.308 449 G HA3 0.338 4.291 3.960 -0.011 0.000 0.308 449 G C -2.911 171.984 174.900 -0.008 0.000 1.263 449 G CA -0.434 44.659 45.100 -0.012 0.000 0.840 449 G HN -0.230 nan 8.290 nan 0.000 0.479 450 P HA 0.329 nan 4.420 nan 0.000 0.269 450 P C -0.121 177.178 177.300 -0.002 0.000 1.209 450 P CA -0.425 62.680 63.100 0.008 0.000 0.776 450 P CB 1.077 32.786 31.700 0.015 0.000 0.876 451 L N 5.292 126.520 121.223 0.009 0.000 2.615 451 L HA 0.078 4.411 4.340 -0.011 0.000 0.284 451 L C -2.065 174.809 176.870 0.007 0.000 1.237 451 L CA -0.883 53.955 54.840 -0.003 0.000 0.905 451 L CB -1.226 40.855 42.059 0.036 0.000 1.149 451 L HN 0.326 nan 8.230 nan 0.000 0.499 452 P HA 0.078 nan 4.420 nan 0.000 0.266 452 P C -1.234 176.107 177.300 0.070 0.000 1.193 452 P CA 0.021 63.072 63.100 -0.081 0.000 0.770 452 P CB 0.472 32.002 31.700 -0.283 0.000 0.836 453 E N 3.477 123.710 120.200 0.055 0.000 2.191 453 E HA 0.360 4.703 4.350 -0.011 0.000 0.274 453 E C -2.358 174.279 176.600 0.061 0.000 0.948 453 E CA -2.924 53.546 56.400 0.116 0.000 0.802 453 E CB 0.528 30.264 29.700 0.060 0.000 1.137 453 E HN 0.259 nan 8.360 nan 0.000 0.397 454 P HA -0.051 nan 4.420 nan 0.000 0.266 454 P C -0.939 176.109 177.300 -0.420 0.000 1.195 454 P CA 0.315 63.340 63.100 -0.126 0.000 0.768 454 P CB 0.311 31.795 31.700 -0.361 0.000 0.838 455 N N 2.306 120.810 118.700 -0.328 0.000 2.527 455 N HA 0.122 4.855 4.740 -0.011 0.000 0.236 455 N C 0.006 175.332 175.510 -0.307 0.000 0.999 455 N CA -0.472 52.421 53.050 -0.261 0.000 0.935 455 N CB 0.186 38.620 38.487 -0.088 0.000 1.132 455 N HN 0.248 nan 8.380 nan 0.000 0.511 456 Y N 1.613 121.780 120.300 -0.223 0.000 2.578 456 Y HA 0.042 4.586 4.550 -0.011 0.000 0.297 456 Y C 0.929 176.651 175.900 -0.297 0.000 1.176 456 Y CA 0.178 58.118 58.100 -0.268 0.000 1.315 456 Y CB -0.037 38.233 38.460 -0.318 0.000 1.031 456 Y HN 0.634 nan 8.280 nan 0.000 0.524 457 H N -0.288 118.842 119.070 0.100 0.000 2.568 457 H HA 0.239 4.788 4.556 -0.011 0.000 0.302 457 H C 0.294 175.643 175.328 0.035 0.000 1.065 457 H CA 0.416 56.503 56.048 0.064 0.000 1.140 457 H CB -0.330 29.457 29.762 0.042 0.000 1.474 457 H HN 0.171 nan 8.280 nan 0.000 0.545 458 T N -3.610 111.001 114.554 0.096 0.000 2.907 458 T HA 0.231 4.574 4.350 -0.011 0.000 0.292 458 T C 1.325 176.045 174.700 0.034 0.000 1.043 458 T CA -0.909 61.222 62.100 0.051 0.000 1.003 458 T CB 2.481 71.360 68.868 0.019 0.000 1.084 458 T HN 0.074 nan 8.240 nan 0.000 0.483 459 M N 1.315 120.923 119.600 0.013 0.000 2.082 459 M HA 0.009 4.482 4.480 -0.011 0.000 0.258 459 M C -0.192 176.119 176.300 0.018 0.000 1.069 459 M CA 1.754 57.067 55.300 0.021 0.000 1.102 459 M CB 0.042 32.675 32.600 0.054 0.000 1.336 459 M HN 0.529 nan 8.290 nan 0.000 0.404 460 V N 1.697 121.590 119.914 -0.036 0.000 2.384 460 V HA 0.273 4.386 4.120 -0.011 0.000 0.287 460 V C -0.400 175.698 176.094 0.007 0.000 1.020 460 V CA -0.957 61.328 62.300 -0.025 0.000 0.850 460 V CB 1.288 33.051 31.823 -0.099 0.000 0.987 460 V HN -0.015 nan 8.190 nan 0.000 0.436 461 V N 5.055 124.998 119.914 0.050 0.000 2.455 461 V HA 0.678 4.792 4.120 -0.011 0.000 0.273 461 V C 0.890 177.040 176.094 0.094 0.000 1.045 461 V CA 0.505 62.841 62.300 0.060 0.000 0.976 461 V CB 0.859 32.749 31.823 0.111 0.000 0.993 461 V HN 1.010 nan 8.190 nan 0.000 0.475 462 G N 5.999 114.830 108.800 0.052 0.000 3.015 462 G HA2 0.727 4.680 3.960 -0.011 0.000 0.281 462 G HA3 0.727 4.680 3.960 -0.011 0.000 0.281 462 G C -3.095 171.782 174.900 -0.038 0.000 1.386 462 G CA -1.467 43.675 45.100 0.070 0.000 0.959 462 G HN 0.495 nan 8.290 nan 0.000 0.522 463 P HA 0.169 nan 4.420 nan 0.000 0.272 463 P C -0.001 177.111 177.300 -0.312 0.000 1.223 463 P CA 0.105 62.878 63.100 -0.545 0.000 0.784 463 P CB 0.482 31.425 31.700 -1.261 0.000 0.923 464 T N 2.086 116.506 114.554 -0.222 0.000 2.829 464 T HA 0.150 4.493 4.350 -0.011 0.000 0.293 464 T C 1.725 176.330 174.700 -0.158 0.000 0.970 464 T CA 0.363 62.377 62.100 -0.144 0.000 1.168 464 T CB 0.413 69.224 68.868 -0.095 0.000 0.911 464 T HN 0.421 nan 8.240 nan 0.000 0.535 465 A N 3.806 126.555 122.820 -0.119 0.000 1.908 465 A HA -0.128 4.185 4.320 -0.011 0.000 0.218 465 A C 2.474 180.008 177.584 -0.083 0.000 1.181 465 A CA 1.940 53.914 52.037 -0.105 0.000 0.627 465 A CB -0.876 18.085 19.000 -0.066 0.000 0.818 465 A HN 0.859 nan 8.150 nan 0.000 0.445 466 S N -0.808 114.856 115.700 -0.061 0.000 2.481 466 S HA -0.114 4.349 4.470 -0.011 0.000 0.231 466 S C 1.471 176.039 174.600 -0.054 0.000 0.996 466 S CA 1.103 59.277 58.200 -0.044 0.000 0.942 466 S CB -0.325 62.858 63.200 -0.027 0.000 0.768 466 S HN 0.690 nan 8.310 nan 0.000 0.520 467 Q N -0.604 119.149 119.800 -0.077 0.000 2.320 467 Q HA 0.267 4.600 4.340 -0.011 0.000 0.201 467 Q C 0.504 176.438 176.000 -0.110 0.000 0.910 467 Q CA -0.092 55.662 55.803 -0.082 0.000 0.946 467 Q CB -0.022 28.662 28.738 -0.090 0.000 1.062 467 Q HN 0.583 nan 8.270 nan 0.000 0.503 468 C N 1.102 120.334 119.300 -0.114 0.000 2.693 468 C HA 0.210 4.664 4.460 -0.011 0.000 0.286 468 C C 0.778 175.717 174.990 -0.085 0.000 1.277 468 C CA -0.422 58.515 59.018 -0.135 0.000 1.705 468 C CB -0.909 26.730 27.740 -0.169 0.000 1.879 468 C HN 0.315 nan 8.230 nan 0.000 0.607 469 R N 0.890 121.357 120.500 -0.055 0.000 2.537 469 R HA 0.409 4.742 4.340 -0.011 0.000 0.280 469 R C -0.648 175.635 176.300 -0.028 0.000 1.058 469 R CA 0.529 56.613 56.100 -0.028 0.000 1.057 469 R CB 0.613 30.901 30.300 -0.020 0.000 0.973 469 R HN 0.120 nan 8.270 nan 0.000 0.438 470 V N 2.660 122.573 119.914 -0.002 0.000 2.971 470 V HA 0.261 4.374 4.120 -0.011 0.000 0.309 470 V C -0.578 175.530 176.094 0.024 0.000 1.130 470 V CA -0.991 61.321 62.300 0.021 0.000 0.964 470 V CB 2.511 34.360 31.823 0.043 0.000 1.029 470 V HN 0.650 nan 8.190 nan 0.000 0.427 471 K N 3.174 123.577 120.400 0.005 0.000 2.185 471 K HA 0.572 4.885 4.320 -0.011 0.000 0.269 471 K C -1.376 175.154 176.600 -0.117 0.000 0.987 471 K CA -0.426 55.796 56.287 -0.108 0.000 0.865 471 K CB 1.237 33.666 32.500 -0.119 0.000 1.090 471 K HN 0.703 nan 8.250 nan 0.000 0.450 472 Y N 1.915 122.049 120.300 -0.277 0.000 2.528 472 Y HA 0.701 5.244 4.550 -0.011 0.000 0.335 472 Y C -1.079 174.616 175.900 -0.342 0.000 1.093 472 Y CA -1.472 56.280 58.100 -0.579 0.000 1.134 472 Y CB 0.882 38.787 38.460 -0.925 0.000 1.253 472 Y HN 0.324 nan 8.280 nan 0.000 0.478 473 I N 2.475 122.985 120.570 -0.100 0.000 2.533 473 I HA 0.318 4.481 4.170 -0.011 0.000 0.290 473 I C -0.726 175.389 176.117 -0.004 0.000 1.056 473 I CA -0.987 60.294 61.300 -0.030 0.000 1.057 473 I CB 2.056 39.994 38.000 -0.104 0.000 1.240 473 I HN 0.575 nan 8.210 nan 0.000 0.423 474 K N 5.355 125.728 120.400 -0.045 0.000 2.368 474 K HA 0.249 4.562 4.320 -0.011 0.000 0.282 474 K C -0.348 176.111 176.600 -0.235 0.000 1.035 474 K CA 0.058 56.164 56.287 -0.302 0.000 0.973 474 K CB 0.458 32.874 32.500 -0.140 0.000 0.957 474 K HN 0.372 nan 8.250 nan 0.000 0.474 475 K N 3.665 123.890 120.400 -0.293 0.000 2.144 475 K HA 0.242 4.555 4.320 -0.011 0.000 0.270 475 K C -0.484 176.049 176.600 -0.113 0.000 1.005 475 K CA -0.477 55.718 56.287 -0.153 0.000 0.932 475 K CB 0.958 33.395 32.500 -0.106 0.000 1.021 475 K HN 0.598 nan 8.250 nan 0.000 0.462 476 K N 0.000 120.356 120.400 -0.074 0.000 2.780 476 K HA 0.000 4.313 4.320 -0.011 0.000 0.191 476 K CA 0.000 56.255 56.287 -0.053 0.000 0.838 476 K CB 0.000 32.468 32.500 -0.053 0.000 1.064 476 K HN 0.000 nan 8.250 nan 0.000 0.543