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 1f6d_1_B DATA FIRST_RESID 2 DATA SEQUENCE KVLTVFGTRP EAIKXAPLVH ALAKDPFFEA KVCVTAQHRE XLDQVLKLFS DATA SEQUENCE IVPDYDLNIX XXXQGLTEIT CRILEGLKPI LAEFKPDVVL VHGDTTTTLA DATA SEQUENCE TSLAAFYQRI PVGHVEAGLR TGDLYSPWPE EANRTLTGHL AXYHFSPTET DATA SEQUENCE SRQNLLRENV ADSRIFITGN TVIDALLWVR DQVXSSDKLR SELAANYPFI DATA SEQUENCE DPDKKXILVT GHRRESFGRG FEEICHALAD IATTHQDIQI VYPVHLNPNV DATA SEQUENCE REPVNRILGH VKNVILIDPQ EYLPFVWLXN HAWLILTDSG GIQEEAPSLG DATA SEQUENCE KPVLVXRDTT ERPEAVTAGT VRLVGTDKQR IVEEVTRLLK DENEYQAXSR DATA SEQUENCE AHNPYGDGQA CSRILEALKN NRISL 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 2 K HA 0.000 nan 4.320 nan 0.000 0.191 2 K C 0.000 176.649 176.600 0.082 0.000 0.988 2 K CA 0.000 56.292 56.287 0.008 0.000 0.838 2 K CB 0.000 32.294 32.500 -0.343 0.000 1.064 3 V N 2.998 123.075 119.914 0.271 0.000 2.680 3 V HA 0.576 4.697 4.120 0.001 0.000 0.309 3 V C -1.110 175.191 176.094 0.345 0.000 1.052 3 V CA -0.947 61.491 62.300 0.230 0.000 0.908 3 V CB 1.928 33.834 31.823 0.139 0.000 1.001 3 V HN 0.611 nan 8.190 nan 0.000 0.431 4 L N 4.332 125.707 121.223 0.255 0.000 2.376 4 L HA 0.797 5.138 4.340 0.001 0.000 0.275 4 L C 0.017 176.966 176.870 0.133 0.000 0.987 4 L CA 0.140 55.128 54.840 0.247 0.000 0.828 4 L CB 2.184 44.424 42.059 0.300 0.000 1.249 4 L HN 0.865 nan 8.230 nan 0.000 0.409 5 T N 2.312 116.939 114.554 0.121 0.000 2.779 5 T HA 0.790 5.140 4.350 0.001 0.000 0.280 5 T C -0.590 174.204 174.700 0.158 0.000 0.987 5 T CA -0.674 61.509 62.100 0.138 0.000 0.966 5 T CB 1.289 70.245 68.868 0.146 0.000 0.933 5 T HN 0.347 nan 8.240 nan 0.000 0.442 6 V N 4.835 124.845 119.914 0.159 0.000 2.540 6 V HA 0.835 4.956 4.120 0.001 0.000 0.302 6 V C -0.662 175.557 176.094 0.208 0.000 1.035 6 V CA -0.976 61.367 62.300 0.072 0.000 0.873 6 V CB 0.643 32.476 31.823 0.017 0.000 0.992 6 V HN 0.995 nan 8.190 nan 0.000 0.428 7 F N 0.830 120.767 119.950 -0.023 0.000 2.662 7 F HA 0.940 5.468 4.527 0.001 0.000 0.312 7 F C 0.440 176.219 175.800 -0.034 0.000 1.113 7 F CA -0.670 57.308 58.000 -0.037 0.000 0.951 7 F CB 1.683 40.636 39.000 -0.078 0.000 1.344 7 F HN 0.526 nan 8.300 nan 0.000 0.462 8 G N -0.513 108.376 108.800 0.147 0.000 3.873 8 G HA2 0.379 4.339 3.960 0.001 0.000 0.232 8 G HA3 0.379 4.339 3.960 0.001 0.000 0.232 8 G C -0.471 174.476 174.900 0.078 0.000 1.097 8 G CA 0.353 45.482 45.100 0.049 0.000 0.889 8 G HN 0.980 nan 8.290 nan 0.000 0.532 9 T N -3.056 111.551 114.554 0.089 0.000 2.930 9 T HA 0.514 4.865 4.350 0.001 0.000 0.290 9 T C 1.071 175.780 174.700 0.015 0.000 1.052 9 T CA -0.517 61.603 62.100 0.034 0.000 1.017 9 T CB 2.809 71.665 68.868 -0.018 0.000 1.137 9 T HN 0.020 nan 8.240 nan 0.000 0.511 10 R N 0.893 121.384 120.500 -0.015 0.000 2.097 10 R HA -0.039 4.301 4.340 0.001 0.000 0.236 10 R C -0.695 175.539 176.300 -0.109 0.000 1.135 10 R CA 1.904 57.980 56.100 -0.039 0.000 0.934 10 R CB -1.365 28.915 30.300 -0.034 0.000 0.846 10 R HN 0.586 nan 8.270 nan 0.000 0.431 11 P HA -0.118 nan 4.420 nan 0.000 0.225 11 P C 0.509 177.660 177.300 -0.249 0.000 1.148 11 P CA 1.263 64.268 63.100 -0.159 0.000 0.779 11 P CB 0.024 31.670 31.700 -0.089 0.000 0.780 12 E N 0.010 120.074 120.200 -0.227 0.000 2.076 12 E HA -0.046 4.304 4.350 0.001 0.000 0.190 12 E C 2.176 178.461 176.600 -0.526 0.000 0.979 12 E CA 0.755 56.940 56.400 -0.359 0.000 0.807 12 E CB -0.327 29.300 29.700 -0.121 0.000 0.761 12 E HN 0.058 nan 8.360 nan 0.000 0.454 13 A N 1.203 123.783 122.820 -0.400 0.000 1.883 13 A HA -0.200 4.120 4.320 0.001 0.000 0.217 13 A C 2.123 179.280 177.584 -0.711 0.000 1.186 13 A CA 1.265 52.913 52.037 -0.649 0.000 0.624 13 A CB -0.732 18.152 19.000 -0.194 0.000 0.822 13 A HN 0.267 nan 8.150 nan 0.000 0.444 14 I N -0.459 119.776 120.570 -0.558 0.000 2.151 14 I HA -0.259 3.911 4.170 0.001 0.000 0.243 14 I C 1.435 177.177 176.117 -0.626 0.000 1.080 14 I CA 1.291 62.201 61.300 -0.650 0.000 1.339 14 I CB -0.348 37.257 38.000 -0.658 0.000 1.039 14 I HN 0.259 nan 8.210 nan 0.000 0.409 18 P HA -0.072 nan 4.420 nan 0.000 0.218 18 P C 1.552 178.738 177.300 -0.190 0.000 1.149 18 P CA 1.192 64.130 63.100 -0.271 0.000 0.817 18 P CB -0.046 31.538 31.700 -0.192 0.000 0.785 19 L N -0.027 121.057 121.223 -0.233 0.000 2.056 19 L HA -0.073 4.268 4.340 0.001 0.000 0.207 19 L C 2.518 179.280 176.870 -0.179 0.000 1.078 19 L CA 1.450 56.167 54.840 -0.205 0.000 0.749 19 L CB -1.286 40.640 42.059 -0.221 0.000 0.901 19 L HN -0.251 nan 8.230 nan 0.000 0.433 20 V N -0.194 119.614 119.914 -0.177 0.000 2.252 20 V HA -0.386 3.734 4.120 0.001 0.000 0.249 20 V C 2.645 178.692 176.094 -0.078 0.000 1.056 20 V CA 2.234 64.469 62.300 -0.108 0.000 1.022 20 V CB -0.988 30.790 31.823 -0.074 0.000 0.641 20 V HN 0.654 nan 8.190 nan 0.000 0.445 21 H N 0.451 119.431 119.070 -0.151 0.000 2.319 21 H HA -0.193 4.364 4.556 0.001 0.000 0.299 21 H C 2.231 177.500 175.328 -0.098 0.000 1.092 21 H CA 2.128 58.106 56.048 -0.117 0.000 1.302 21 H CB -0.063 29.606 29.762 -0.155 0.000 1.373 21 H HN 0.407 nan 8.280 nan 0.000 0.497 22 A N 0.661 123.482 122.820 0.001 0.000 2.019 22 A HA -0.075 4.245 4.320 0.001 0.000 0.219 22 A C 2.761 180.288 177.584 -0.094 0.000 1.164 22 A CA 1.107 53.124 52.037 -0.033 0.000 0.644 22 A CB -0.589 18.375 19.000 -0.059 0.000 0.805 22 A HN 0.426 nan 8.150 nan 0.000 0.449 23 L N -1.406 119.722 121.223 -0.158 0.000 2.270 23 L HA 0.019 4.359 4.340 0.001 0.000 0.210 23 L C 2.903 179.743 176.870 -0.050 0.000 1.104 23 L CA 0.684 55.406 54.840 -0.197 0.000 0.804 23 L CB -0.286 41.582 42.059 -0.319 0.000 0.937 23 L HN 0.377 nan 8.230 nan 0.000 0.450 24 A N 1.102 123.865 122.820 -0.096 0.000 1.969 24 A HA -0.192 4.128 4.320 0.001 0.000 0.218 24 A C 2.303 179.844 177.584 -0.073 0.000 1.169 24 A CA 1.757 53.742 52.037 -0.087 0.000 0.635 24 A CB -0.283 18.623 19.000 -0.157 0.000 0.810 24 A HN 0.505 nan 8.150 nan 0.000 0.445 25 K N -0.952 119.388 120.400 -0.100 0.000 2.284 25 K HA 0.021 4.342 4.320 0.001 0.000 0.198 25 K C -0.107 176.518 176.600 0.041 0.000 1.048 25 K CA 0.387 56.641 56.287 -0.055 0.000 0.987 25 K CB -0.073 32.370 32.500 -0.095 0.000 0.800 25 K HN 0.191 nan 8.250 nan 0.000 0.486 26 D N 3.151 123.618 120.400 0.111 0.000 2.343 26 D HA 0.065 4.706 4.640 0.001 0.000 0.255 26 D C -1.439 174.996 176.300 0.224 0.000 1.187 26 D CA -2.070 52.052 54.000 0.203 0.000 0.875 26 D CB 1.678 42.692 40.800 0.357 0.000 1.136 26 D HN 0.050 nan 8.370 nan 0.000 0.469 27 P HA -0.148 nan 4.420 nan 0.000 0.222 27 P C 1.522 178.862 177.300 0.067 0.000 1.147 27 P CA 0.417 63.572 63.100 0.092 0.000 0.790 27 P CB -0.037 31.697 31.700 0.058 0.000 0.780 28 F N 0.323 120.200 119.950 -0.123 0.000 2.408 28 F HA 0.065 4.593 4.527 0.001 0.000 0.300 28 F C 0.340 175.862 175.800 -0.464 0.000 1.090 28 F CA 0.532 58.329 58.000 -0.339 0.000 1.427 28 F CB -0.327 38.364 39.000 -0.515 0.000 1.070 28 F HN -0.311 nan 8.300 nan 0.000 0.549 29 F N 0.446 120.492 119.950 0.160 0.000 2.522 29 F HA 0.348 4.875 4.527 0.001 0.000 0.324 29 F C 0.076 175.904 175.800 0.047 0.000 1.077 29 F CA -1.162 56.894 58.000 0.094 0.000 0.944 29 F CB 1.130 40.220 39.000 0.151 0.000 1.175 29 F HN -0.279 nan 8.300 nan 0.000 0.468 30 E N 2.047 122.398 120.200 0.251 0.000 2.173 30 E HA 0.601 4.952 4.350 0.001 0.000 0.249 30 E C -1.237 175.535 176.600 0.286 0.000 0.923 30 E CA -0.518 56.008 56.400 0.210 0.000 0.754 30 E CB 0.753 30.568 29.700 0.191 0.000 1.177 30 E HN 0.726 nan 8.360 nan 0.000 0.430 31 A N 4.502 127.436 122.820 0.191 0.000 2.310 31 A HA 0.552 4.872 4.320 0.001 0.000 0.299 31 A C -0.428 177.174 177.584 0.029 0.000 1.147 31 A CA -0.408 51.710 52.037 0.134 0.000 0.818 31 A CB 0.801 19.835 19.000 0.056 0.000 1.096 31 A HN 0.557 nan 8.150 nan 0.000 0.495 32 K N 0.774 121.180 120.400 0.010 0.000 2.477 32 K HA 0.666 4.986 4.320 0.001 0.000 0.255 32 K C -1.690 174.908 176.600 -0.003 0.000 0.952 32 K CA -0.673 55.544 56.287 -0.117 0.000 0.826 32 K CB 2.694 34.939 32.500 -0.424 0.000 1.331 32 K HN 0.426 nan 8.250 nan 0.000 0.437 33 V N 1.207 121.110 119.914 -0.019 0.000 2.656 33 V HA 0.372 4.493 4.120 0.001 0.000 0.307 33 V C -1.005 175.090 176.094 0.002 0.000 1.051 33 V CA -0.828 61.478 62.300 0.011 0.000 0.893 33 V CB 1.655 33.488 31.823 0.017 0.000 0.999 33 V HN 0.926 nan 8.190 nan 0.000 0.426 34 C N 5.938 125.211 119.300 -0.046 0.000 2.369 34 C HA 0.840 5.301 4.460 0.001 0.000 0.322 34 C C -0.528 174.286 174.990 -0.294 0.000 1.258 34 C CA -0.225 58.761 59.018 -0.055 0.000 1.487 34 C CB 0.679 28.414 27.740 -0.008 0.000 2.165 34 C HN 0.702 nan 8.230 nan 0.000 0.483 35 V N 6.087 125.829 119.914 -0.286 0.000 2.459 35 V HA 0.424 4.545 4.120 0.001 0.000 0.295 35 V C 0.733 176.705 176.094 -0.204 0.000 1.029 35 V CA -0.061 62.002 62.300 -0.395 0.000 0.874 35 V CB 2.007 33.608 31.823 -0.371 0.000 0.985 35 V HN 0.926 nan 8.190 nan 0.000 0.438 36 T N 3.823 118.270 114.554 -0.179 0.000 3.240 36 T HA 0.225 4.575 4.350 0.001 0.000 0.248 36 T C 0.834 175.499 174.700 -0.059 0.000 0.929 36 T CA 0.129 62.175 62.100 -0.090 0.000 0.939 36 T CB -0.031 68.798 68.868 -0.064 0.000 1.114 36 T HN 0.834 nan 8.240 nan 0.000 0.558 37 A N 1.662 124.441 122.820 -0.068 0.000 2.544 37 A HA -0.026 4.295 4.320 0.001 0.000 0.286 37 A C 1.657 179.228 177.584 -0.022 0.000 1.274 37 A CA 0.227 52.244 52.037 -0.032 0.000 0.943 37 A CB -0.217 18.761 19.000 -0.037 0.000 1.032 37 A HN 0.571 nan 8.150 nan 0.000 0.560 38 Q N 1.226 121.029 119.800 0.004 0.000 2.107 38 Q HA -0.044 4.297 4.340 0.001 0.000 0.195 38 Q C 0.192 176.141 176.000 -0.086 0.000 0.964 38 Q CA 0.739 56.529 55.803 -0.022 0.000 0.833 38 Q CB 0.103 28.864 28.738 0.038 0.000 0.910 38 Q HN 0.923 nan 8.270 nan 0.000 0.465 39 H N 1.116 120.172 119.070 -0.023 0.000 2.498 39 H HA 0.164 4.721 4.556 0.001 0.000 0.239 39 H C -0.443 174.873 175.328 -0.021 0.000 1.586 39 H CA -0.177 55.855 56.048 -0.025 0.000 1.164 39 H CB 0.025 29.768 29.762 -0.031 0.000 1.597 39 H HN 0.101 nan 8.280 nan 0.000 0.516 40 R N 2.409 122.922 120.500 0.021 0.000 2.441 40 R HA 0.074 4.414 4.340 0.001 0.000 0.300 40 R C -0.516 175.793 176.300 0.014 0.000 1.284 40 R CA 0.087 56.197 56.100 0.017 0.000 1.069 40 R CB 0.102 30.398 30.300 -0.006 0.000 1.087 40 R HN 0.394 nan 8.270 nan 0.000 0.519 44 D N 0.225 120.667 120.400 0.069 0.000 2.224 44 D HA -0.101 4.540 4.640 0.001 0.000 0.205 44 D C 1.506 177.862 176.300 0.093 0.000 0.965 44 D CA 1.380 55.423 54.000 0.071 0.000 0.852 44 D CB 0.237 41.066 40.800 0.048 0.000 0.947 44 D HN 0.597 nan 8.370 nan 0.000 0.494 45 Q N 0.341 120.199 119.800 0.096 0.000 2.084 45 Q HA -0.098 4.242 4.340 0.001 0.000 0.202 45 Q C 2.393 178.494 176.000 0.167 0.000 0.978 45 Q CA 0.975 56.847 55.803 0.116 0.000 0.844 45 Q CB -0.050 28.755 28.738 0.111 0.000 0.898 45 Q HN 0.155 nan 8.270 nan 0.000 0.426 46 V N 1.239 121.263 119.914 0.183 0.000 2.358 46 V HA -0.223 3.897 4.120 0.001 0.000 0.246 46 V C 2.187 178.471 176.094 0.318 0.000 1.047 46 V CA 1.455 63.914 62.300 0.265 0.000 1.035 46 V CB -0.540 31.372 31.823 0.148 0.000 0.658 46 V HN 0.318 nan 8.190 nan 0.000 0.452 47 L N -0.221 121.128 121.223 0.210 0.000 2.131 47 L HA -0.197 4.143 4.340 0.001 0.000 0.210 47 L C 2.559 179.547 176.870 0.196 0.000 1.092 47 L CA 1.686 56.644 54.840 0.196 0.000 0.759 47 L CB -0.563 41.584 42.059 0.146 0.000 0.903 47 L HN 0.307 nan 8.230 nan 0.000 0.435 48 K N 0.289 120.792 120.400 0.170 0.000 2.031 48 K HA -0.178 4.142 4.320 0.001 0.000 0.205 48 K C 2.138 178.834 176.600 0.160 0.000 1.049 48 K CA 0.913 57.283 56.287 0.139 0.000 0.939 48 K CB -0.060 32.502 32.500 0.104 0.000 0.717 48 K HN 0.061 nan 8.250 nan 0.000 0.438 49 L N 0.609 121.947 121.223 0.191 0.000 2.081 49 L HA -0.145 4.196 4.340 0.001 0.000 0.212 49 L C 1.224 178.124 176.870 0.050 0.000 1.080 49 L CA 1.847 56.767 54.840 0.133 0.000 0.754 49 L CB -0.328 41.820 42.059 0.149 0.000 0.893 49 L HN 0.133 nan 8.230 nan 0.000 0.433 50 F N -0.761 119.248 119.950 0.099 0.000 2.653 50 F HA 0.299 4.827 4.527 0.001 0.000 0.304 50 F C 1.316 177.100 175.800 -0.025 0.000 1.092 50 F CA 0.187 58.132 58.000 -0.091 0.000 1.279 50 F CB -0.329 38.543 39.000 -0.214 0.000 1.044 50 F HN -0.061 nan 8.300 nan 0.000 0.564 51 S N 1.294 117.108 115.700 0.189 0.000 3.797 51 S HA -0.196 4.275 4.470 0.001 0.000 0.374 51 S C -0.191 174.485 174.600 0.128 0.000 0.970 51 S CA 0.128 58.414 58.200 0.144 0.000 1.177 51 S CB -1.993 61.292 63.200 0.142 0.000 0.891 51 S HN 0.311 nan 8.310 nan 0.000 0.491 52 I N 1.129 121.775 120.570 0.127 0.000 2.389 52 I HA 0.446 4.617 4.170 0.001 0.000 0.288 52 I C -0.039 176.118 176.117 0.066 0.000 0.999 52 I CA -0.742 60.615 61.300 0.096 0.000 1.129 52 I CB 1.876 39.949 38.000 0.121 0.000 1.288 52 I HN 0.059 nan 8.210 nan 0.000 0.444 53 V N 7.991 127.920 119.914 0.026 0.000 2.350 53 V HA 0.331 4.451 4.120 0.001 0.000 0.285 53 V C -1.956 174.111 176.094 -0.044 0.000 1.014 53 V CA -1.584 60.712 62.300 -0.007 0.000 0.831 53 V CB 1.157 32.968 31.823 -0.020 0.000 1.000 53 V HN 0.603 nan 8.190 nan 0.000 0.433 54 P HA 0.136 nan 4.420 nan 0.000 0.264 54 P C 0.062 177.262 177.300 -0.166 0.000 1.193 54 P CA 0.048 63.085 63.100 -0.104 0.000 0.763 54 P CB 1.233 32.862 31.700 -0.119 0.000 0.810 55 D N 1.360 121.614 120.400 -0.243 0.000 2.149 55 D HA -0.068 4.572 4.640 0.001 0.000 0.201 55 D C 0.265 176.151 176.300 -0.690 0.000 0.972 55 D CA 1.722 55.422 54.000 -0.500 0.000 0.835 55 D CB 0.017 40.429 40.800 -0.647 0.000 0.966 55 D HN 0.475 nan 8.370 nan 0.000 0.476 56 Y N -0.458 119.767 120.300 -0.126 0.000 2.576 56 Y HA 0.447 4.997 4.550 0.001 0.000 0.346 56 Y C -0.696 175.134 175.900 -0.116 0.000 1.018 56 Y CA -1.329 56.707 58.100 -0.107 0.000 1.050 56 Y CB 1.934 40.335 38.460 -0.098 0.000 1.280 56 Y HN -0.345 nan 8.280 nan 0.000 0.474 57 D N 0.964 121.406 120.400 0.071 0.000 2.738 57 D HA 0.360 5.000 4.640 0.001 0.000 0.218 57 D C -1.869 174.426 176.300 -0.007 0.000 1.345 57 D CA -0.301 53.693 54.000 -0.010 0.000 0.943 57 D CB 0.936 41.713 40.800 -0.038 0.000 1.514 57 D HN 0.515 nan 8.370 nan 0.000 0.585 58 L N 3.043 124.250 121.223 -0.026 0.000 2.350 58 L HA 0.463 4.804 4.340 0.001 0.000 0.275 58 L C 1.045 177.897 176.870 -0.030 0.000 1.099 58 L CA -0.787 54.038 54.840 -0.025 0.000 0.808 58 L CB 0.800 42.840 42.059 -0.033 0.000 1.149 58 L HN 0.383 nan 8.230 nan 0.000 0.442 59 N N 3.028 121.713 118.700 -0.025 0.000 3.052 59 N HA 0.174 4.915 4.740 0.001 0.000 0.302 59 N C 0.017 175.506 175.510 -0.034 0.000 1.332 59 N CA -0.118 52.914 53.050 -0.030 0.000 1.129 59 N CB 0.007 38.479 38.487 -0.025 0.000 1.436 59 N HN 0.395 nan 8.380 nan 0.000 0.536 66 G N 2.834 111.660 108.800 0.043 0.000 3.438 66 G HA2 -0.118 3.843 3.960 0.001 0.000 0.684 66 G HA3 -0.118 3.843 3.960 0.001 0.000 0.684 66 G C 0.199 175.119 174.900 0.033 0.000 1.192 66 G CA -0.287 44.840 45.100 0.046 0.000 1.013 66 G HN 0.460 nan 8.290 nan 0.000 0.530 67 L N 1.151 122.396 121.223 0.036 0.000 2.079 67 L HA -0.116 4.225 4.340 0.001 0.000 0.210 67 L C 3.150 180.024 176.870 0.006 0.000 1.081 67 L CA 2.211 57.051 54.840 -0.001 0.000 0.752 67 L CB -0.567 41.477 42.059 -0.025 0.000 0.896 67 L HN 0.700 nan 8.230 nan 0.000 0.433 68 T N -0.949 113.622 114.554 0.029 0.000 2.674 68 T HA -0.247 4.104 4.350 0.001 0.000 0.265 68 T C 1.809 176.522 174.700 0.020 0.000 1.039 68 T CA 1.626 63.743 62.100 0.029 0.000 1.150 68 T CB -0.103 68.790 68.868 0.041 0.000 0.864 68 T HN 0.378 nan 8.240 nan 0.000 0.427 69 E N 0.401 120.613 120.200 0.020 0.000 2.077 69 E HA -0.105 4.245 4.350 0.001 0.000 0.193 69 E C 2.203 178.807 176.600 0.006 0.000 0.989 69 E CA 0.901 57.309 56.400 0.013 0.000 0.800 69 E CB -0.202 29.505 29.700 0.012 0.000 0.746 69 E HN 0.482 nan 8.360 nan 0.000 0.452 70 I N 0.745 121.317 120.570 0.003 0.000 2.127 70 I HA -0.296 3.874 4.170 0.001 0.000 0.241 70 I C 2.498 178.610 176.117 -0.008 0.000 1.075 70 I CA 1.635 62.932 61.300 -0.005 0.000 1.334 70 I CB -0.680 37.316 38.000 -0.007 0.000 1.040 70 I HN 0.184 nan 8.210 nan 0.000 0.405 71 T N 0.304 114.852 114.554 -0.010 0.000 2.665 71 T HA -0.232 4.119 4.350 0.001 0.000 0.268 71 T C 2.041 176.743 174.700 0.003 0.000 1.035 71 T CA 1.770 63.863 62.100 -0.011 0.000 1.151 71 T CB -0.572 68.290 68.868 -0.011 0.000 0.862 71 T HN 0.414 nan 8.240 nan 0.000 0.438 72 C N 1.074 120.382 119.300 0.013 0.000 2.436 72 C HA -0.010 4.451 4.460 0.001 0.000 0.277 72 C C 2.915 177.914 174.990 0.015 0.000 1.241 72 C CA 0.444 59.475 59.018 0.022 0.000 1.721 72 C CB -1.008 26.745 27.740 0.022 0.000 2.043 72 C HN 0.532 nan 8.230 nan 0.000 0.472 73 R N 0.379 120.882 120.500 0.006 0.000 2.127 73 R HA -0.082 4.259 4.340 0.001 0.000 0.238 73 R C 1.936 178.233 176.300 -0.005 0.000 1.134 73 R CA 1.347 57.446 56.100 -0.000 0.000 0.975 73 R CB -0.310 29.987 30.300 -0.006 0.000 0.865 73 R HN 0.587 nan 8.270 nan 0.000 0.447 74 I N 0.415 120.981 120.570 -0.008 0.000 2.286 74 I HA -0.245 3.925 4.170 0.001 0.000 0.245 74 I C 2.124 178.237 176.117 -0.007 0.000 1.104 74 I CA 0.999 62.290 61.300 -0.015 0.000 1.397 74 I CB -0.163 37.823 38.000 -0.023 0.000 1.072 74 I HN 0.153 nan 8.210 nan 0.000 0.417 75 L N 0.401 121.629 121.223 0.009 0.000 2.083 75 L HA -0.228 4.112 4.340 0.001 0.000 0.209 75 L C 2.392 179.286 176.870 0.039 0.000 1.083 75 L CA 1.560 56.423 54.840 0.037 0.000 0.752 75 L CB -0.399 41.705 42.059 0.075 0.000 0.899 75 L HN 0.248 nan 8.230 nan 0.000 0.433 76 E N -0.505 119.710 120.200 0.024 0.000 2.112 76 E HA -0.099 4.251 4.350 0.001 0.000 0.190 76 E C 2.118 178.718 176.600 0.000 0.000 0.979 76 E CA 0.876 57.285 56.400 0.016 0.000 0.814 76 E CB -0.129 29.578 29.700 0.011 0.000 0.762 76 E HN 0.452 nan 8.360 nan 0.000 0.460 77 G N 0.054 108.849 108.800 -0.009 0.000 2.572 77 G HA2 -0.132 3.829 3.960 0.001 0.000 0.216 77 G HA3 -0.132 3.829 3.960 0.001 0.000 0.216 77 G C 1.349 176.223 174.900 -0.044 0.000 1.133 77 G CA 0.190 45.277 45.100 -0.023 0.000 0.791 77 G HN 0.111 nan 8.290 nan 0.000 0.538 78 L N -0.500 120.700 121.223 -0.038 0.000 2.416 78 L HA 0.203 4.544 4.340 0.001 0.000 0.216 78 L C 2.588 179.430 176.870 -0.047 0.000 1.098 78 L CA 0.304 55.108 54.840 -0.059 0.000 0.840 78 L CB -0.101 41.932 42.059 -0.043 0.000 0.981 78 L HN 0.137 nan 8.230 nan 0.000 0.462 79 K N 1.076 121.467 120.400 -0.015 0.000 2.001 79 K HA -0.171 4.150 4.320 0.001 0.000 0.214 79 K C -0.467 176.119 176.600 -0.023 0.000 1.050 79 K CA 1.843 58.128 56.287 -0.003 0.000 0.934 79 K CB -0.799 31.709 32.500 0.014 0.000 0.718 79 K HN 0.149 nan 8.250 nan 0.000 0.443 80 P HA -0.176 nan 4.420 nan 0.000 0.215 80 P C 1.514 178.778 177.300 -0.060 0.000 1.153 80 P CA 1.527 64.608 63.100 -0.031 0.000 0.853 80 P CB -0.133 31.555 31.700 -0.021 0.000 0.788 81 I N -0.511 119.980 120.570 -0.132 0.000 2.179 81 I HA -0.225 3.946 4.170 0.001 0.000 0.242 81 I C 2.656 178.680 176.117 -0.156 0.000 1.088 81 I CA 1.378 62.510 61.300 -0.281 0.000 1.357 81 I CB -0.741 36.944 38.000 -0.524 0.000 1.051 81 I HN -0.145 nan 8.210 nan 0.000 0.409 82 L N 0.480 121.650 121.223 -0.090 0.000 2.201 82 L HA -0.138 4.202 4.340 0.001 0.000 0.212 82 L C 2.797 179.659 176.870 -0.012 0.000 1.105 82 L CA 1.009 55.833 54.840 -0.027 0.000 0.775 82 L CB -0.685 41.361 42.059 -0.022 0.000 0.913 82 L HN 0.232 nan 8.230 nan 0.000 0.440 83 A N -0.383 122.429 122.820 -0.013 0.000 1.929 83 A HA -0.189 4.131 4.320 0.001 0.000 0.216 83 A C 2.341 179.934 177.584 0.015 0.000 1.176 83 A CA 1.417 53.451 52.037 -0.005 0.000 0.628 83 A CB -0.330 18.667 19.000 -0.006 0.000 0.816 83 A HN 0.415 nan 8.150 nan 0.000 0.444 84 E N -0.985 119.238 120.200 0.038 0.000 2.016 84 E HA -0.166 4.184 4.350 0.001 0.000 0.190 84 E C 1.843 178.540 176.600 0.161 0.000 0.985 84 E CA 1.290 57.741 56.400 0.086 0.000 0.802 84 E CB -0.371 29.388 29.700 0.099 0.000 0.762 84 E HN 0.461 nan 8.360 nan 0.000 0.448 85 F N 1.628 121.580 119.950 0.004 0.000 2.293 85 F HA 0.055 4.582 4.527 0.001 0.000 0.300 85 F C 0.656 176.464 175.800 0.014 0.000 1.086 85 F CA 1.056 59.076 58.000 0.034 0.000 1.375 85 F CB -0.088 38.946 39.000 0.056 0.000 1.045 85 F HN -0.041 nan 8.300 nan 0.000 0.516 86 K N 1.105 121.433 120.400 -0.120 0.000 3.490 86 K HA -0.178 4.143 4.320 0.001 0.000 0.273 86 K C -2.409 173.925 176.600 -0.442 0.000 0.916 86 K CA 0.307 56.462 56.287 -0.220 0.000 0.718 86 K CB -1.724 30.693 32.500 -0.138 0.000 1.477 86 K HN 0.284 nan 8.250 nan 0.000 0.452 87 P HA -0.010 nan 4.420 nan 0.000 0.272 87 P C 0.032 177.196 177.300 -0.226 0.000 1.230 87 P CA -0.008 62.768 63.100 -0.540 0.000 0.788 87 P CB 0.589 32.113 31.700 -0.293 0.000 0.949 88 D N -0.568 119.741 120.400 -0.152 0.000 2.323 88 D HA 0.075 4.715 4.640 0.001 0.000 0.209 88 D C 0.310 176.619 176.300 0.014 0.000 0.973 88 D CA 0.846 54.816 54.000 -0.051 0.000 0.874 88 D CB 0.651 41.435 40.800 -0.026 0.000 0.930 88 D HN 0.083 nan 8.370 nan 0.000 0.521 89 V N 0.731 120.650 119.914 0.008 0.000 2.950 89 V HA 0.206 4.326 4.120 0.001 0.000 0.295 89 V C -1.681 174.428 176.094 0.025 0.000 1.297 89 V CA -0.704 61.609 62.300 0.021 0.000 0.962 89 V CB 2.417 34.222 31.823 -0.030 0.000 1.081 89 V HN -0.260 nan 8.190 nan 0.000 0.432 90 V N 7.370 127.303 119.914 0.031 0.000 2.417 90 V HA 0.537 4.657 4.120 0.001 0.000 0.291 90 V C -0.129 175.990 176.094 0.041 0.000 1.024 90 V CA -0.550 61.777 62.300 0.044 0.000 0.861 90 V CB 1.611 33.457 31.823 0.039 0.000 0.985 90 V HN 0.722 nan 8.190 nan 0.000 0.436 91 L N 6.304 127.560 121.223 0.055 0.000 2.264 91 L HA 0.686 5.027 4.340 0.001 0.000 0.289 91 L C -0.127 176.803 176.870 0.100 0.000 1.044 91 L CA -0.564 54.321 54.840 0.076 0.000 0.807 91 L CB 1.528 43.621 42.059 0.056 0.000 1.192 91 L HN 0.601 nan 8.230 nan 0.000 0.425 92 V N -0.600 119.379 119.914 0.107 0.000 3.046 92 V HA 0.612 4.733 4.120 0.001 0.000 0.316 92 V C -0.823 175.398 176.094 0.211 0.000 1.104 92 V CA -0.704 61.664 62.300 0.113 0.000 1.006 92 V CB 2.110 33.934 31.823 0.001 0.000 1.058 92 V HN 0.777 nan 8.190 nan 0.000 0.440 93 H N 0.174 119.308 119.070 0.107 0.000 2.679 93 H HA 0.580 5.136 4.556 0.001 0.000 0.360 93 H C 0.603 176.023 175.328 0.152 0.000 1.105 93 H CA 0.532 56.663 56.048 0.139 0.000 1.196 93 H CB 1.760 31.540 29.762 0.030 0.000 1.636 93 H HN 1.413 nan 8.280 nan 0.000 0.531 94 G N 4.549 113.021 108.800 -0.547 0.000 2.665 94 G HA2 -0.393 3.567 3.960 0.001 0.000 0.326 94 G HA3 -0.393 3.567 3.960 0.001 0.000 0.326 94 G C 0.085 175.019 174.900 0.057 0.000 1.231 94 G CA 1.314 46.215 45.100 -0.333 0.000 0.992 94 G HN 0.824 nan 8.290 nan 0.000 0.549 95 D N -0.354 120.058 120.400 0.019 0.000 2.785 95 D HA 0.404 5.044 4.640 0.001 0.000 0.324 95 D C 0.747 177.026 176.300 -0.035 0.000 1.523 95 D CA 0.855 54.850 54.000 -0.008 0.000 0.789 95 D CB -0.365 40.422 40.800 -0.021 0.000 1.171 95 D HN 0.878 nan 8.370 nan 0.000 0.447 96 T N -4.171 110.375 114.554 -0.013 0.000 2.862 96 T HA 0.342 4.692 4.350 0.001 0.000 0.276 96 T C 1.291 175.950 174.700 -0.068 0.000 0.974 96 T CA -0.358 61.717 62.100 -0.041 0.000 0.966 96 T CB 1.407 70.272 68.868 -0.005 0.000 1.072 96 T HN -0.128 nan 8.240 nan 0.000 0.538 97 T N 0.800 115.304 114.554 -0.083 0.000 2.915 97 T HA -0.061 4.290 4.350 0.001 0.000 0.269 97 T C 2.085 176.748 174.700 -0.062 0.000 1.071 97 T CA 1.654 63.700 62.100 -0.090 0.000 1.132 97 T CB -0.729 68.083 68.868 -0.092 0.000 0.878 97 T HN 0.769 nan 8.240 nan 0.000 0.479 98 T N 1.932 116.463 114.554 -0.037 0.000 2.746 98 T HA -0.118 4.233 4.350 0.001 0.000 0.267 98 T C 2.263 176.947 174.700 -0.028 0.000 1.039 98 T CA 1.688 63.774 62.100 -0.022 0.000 1.142 98 T CB -0.571 68.301 68.868 0.007 0.000 0.866 98 T HN 0.459 nan 8.240 nan 0.000 0.444 99 T N 2.465 117.003 114.554 -0.028 0.000 2.674 99 T HA -0.053 4.298 4.350 0.001 0.000 0.265 99 T C 1.878 176.513 174.700 -0.107 0.000 1.039 99 T CA 0.952 63.020 62.100 -0.053 0.000 1.150 99 T CB -0.533 68.301 68.868 -0.057 0.000 0.864 99 T HN 0.127 nan 8.240 nan 0.000 0.427 100 L N 1.668 122.823 121.223 -0.113 0.000 1.994 100 L HA 0.092 4.433 4.340 0.001 0.000 0.208 100 L C 2.683 179.481 176.870 -0.119 0.000 1.071 100 L CA 2.067 56.828 54.840 -0.131 0.000 0.745 100 L CB -1.279 40.707 42.059 -0.122 0.000 0.892 100 L HN 0.239 nan 8.230 nan 0.000 0.431 101 A N -1.606 121.159 122.820 -0.092 0.000 1.908 101 A HA -0.220 4.100 4.320 0.001 0.000 0.218 101 A C 2.264 179.800 177.584 -0.081 0.000 1.181 101 A CA 2.416 54.406 52.037 -0.079 0.000 0.627 101 A CB -1.296 17.673 19.000 -0.051 0.000 0.818 101 A HN 0.543 nan 8.150 nan 0.000 0.445 102 T N -0.005 114.509 114.554 -0.067 0.000 2.746 102 T HA -0.103 4.248 4.350 0.001 0.000 0.267 102 T C 2.257 176.916 174.700 -0.068 0.000 1.039 102 T CA 1.661 63.728 62.100 -0.055 0.000 1.142 102 T CB -0.298 68.549 68.868 -0.035 0.000 0.866 102 T HN 0.491 nan 8.240 nan 0.000 0.444 103 S N 1.241 116.884 115.700 -0.095 0.000 2.368 103 S HA -0.023 4.447 4.470 0.001 0.000 0.225 103 S C 1.914 176.446 174.600 -0.113 0.000 1.030 103 S CA 0.638 58.777 58.200 -0.101 0.000 0.999 103 S CB -0.464 62.645 63.200 -0.153 0.000 0.844 103 S HN 0.210 nan 8.310 nan 0.000 0.459 104 L N 1.892 123.001 121.223 -0.189 0.000 2.083 104 L HA 0.009 4.349 4.340 0.001 0.000 0.209 104 L C 2.395 179.021 176.870 -0.406 0.000 1.083 104 L CA 1.691 56.321 54.840 -0.349 0.000 0.752 104 L CB -1.101 40.723 42.059 -0.392 0.000 0.899 104 L HN 0.261 nan 8.230 nan 0.000 0.433 105 A N -0.659 122.045 122.820 -0.193 0.000 1.908 105 A HA -0.184 4.137 4.320 0.001 0.000 0.218 105 A C 2.454 180.040 177.584 0.003 0.000 1.181 105 A CA 2.022 54.026 52.037 -0.054 0.000 0.627 105 A CB -1.140 17.851 19.000 -0.015 0.000 0.818 105 A HN 0.536 nan 8.150 nan 0.000 0.445 106 A N -1.266 121.549 122.820 -0.007 0.000 1.877 106 A HA -0.047 4.274 4.320 0.001 0.000 0.216 106 A C 2.057 179.676 177.584 0.057 0.000 1.186 106 A CA 1.616 53.669 52.037 0.026 0.000 0.620 106 A CB -0.783 18.234 19.000 0.027 0.000 0.822 106 A HN 0.721 nan 8.150 nan 0.000 0.443 107 F N -0.526 119.369 119.950 -0.093 0.000 2.161 107 F HA -0.209 4.319 4.527 0.001 0.000 0.300 107 F C 1.945 177.797 175.800 0.086 0.000 1.089 107 F CA 1.473 59.441 58.000 -0.054 0.000 1.282 107 F CB -0.306 38.606 39.000 -0.147 0.000 1.010 107 F HN 0.325 nan 8.300 nan 0.000 0.485 108 Y N -0.197 120.091 120.300 -0.021 0.000 2.497 108 Y HA -0.081 4.469 4.550 0.001 0.000 0.292 108 Y C 1.776 177.592 175.900 -0.139 0.000 1.137 108 Y CA 0.848 58.888 58.100 -0.100 0.000 1.285 108 Y CB -0.883 37.582 38.460 0.008 0.000 0.991 108 Y HN 0.200 nan 8.280 nan 0.000 0.556 109 Q N -0.509 119.316 119.800 0.042 0.000 2.172 109 Q HA 0.242 4.583 4.340 0.001 0.000 0.217 109 Q C -0.067 175.900 176.000 -0.056 0.000 0.832 109 Q CA -0.128 55.667 55.803 -0.013 0.000 1.010 109 Q CB 0.263 29.005 28.738 0.005 0.000 1.133 109 Q HN 0.119 nan 8.270 nan 0.000 0.489 110 R N 0.483 120.914 120.500 -0.115 0.000 3.264 110 R HA -0.188 4.153 4.340 0.001 0.000 0.251 110 R C -0.921 175.357 176.300 -0.037 0.000 0.971 110 R CA 0.481 56.513 56.100 -0.113 0.000 0.658 110 R CB -1.995 28.239 30.300 -0.111 0.000 1.095 110 R HN 0.296 nan 8.270 nan 0.000 0.443 111 I N 1.580 122.147 120.570 -0.005 0.000 2.382 111 I HA 0.288 4.458 4.170 0.001 0.000 0.286 111 I C -1.700 174.454 176.117 0.062 0.000 1.002 111 I CA -2.424 58.887 61.300 0.019 0.000 1.135 111 I CB 1.620 39.623 38.000 0.004 0.000 1.288 111 I HN -0.139 nan 8.210 nan 0.000 0.448 112 P HA -0.020 nan 4.420 nan 0.000 0.266 112 P C -0.512 176.873 177.300 0.141 0.000 1.186 112 P CA 0.079 63.273 63.100 0.156 0.000 0.767 112 P CB 0.980 32.830 31.700 0.250 0.000 0.820 113 V N 1.992 121.994 119.914 0.147 0.000 2.628 113 V HA 0.643 4.763 4.120 0.001 0.000 0.306 113 V C 0.716 176.883 176.094 0.122 0.000 1.045 113 V CA -0.348 62.004 62.300 0.087 0.000 0.905 113 V CB 2.066 33.901 31.823 0.021 0.000 0.997 113 V HN 0.774 nan 8.190 nan 0.000 0.436 114 G N 1.220 110.055 108.800 0.059 0.000 2.422 114 G HA2 0.459 4.419 3.960 0.001 0.000 0.317 114 G HA3 0.459 4.419 3.960 0.001 0.000 0.317 114 G C -0.902 174.075 174.900 0.127 0.000 1.210 114 G CA -0.343 44.797 45.100 0.067 0.000 0.930 114 G HN 0.846 nan 8.290 nan 0.000 0.468 115 H N 2.944 121.954 119.070 -0.100 0.000 2.690 115 H HA 0.375 4.931 4.556 0.001 0.000 0.289 115 H C -0.367 175.018 175.328 0.094 0.000 1.089 115 H CA -0.672 55.342 56.048 -0.056 0.000 1.299 115 H CB 1.001 30.663 29.762 -0.167 0.000 1.405 115 H HN 0.209 nan 8.280 nan 0.000 0.463 116 V N 5.679 125.779 119.914 0.310 0.000 2.488 116 V HA -0.017 4.103 4.120 0.001 0.000 0.277 116 V C 0.581 176.585 176.094 -0.150 0.000 1.046 116 V CA -0.070 62.355 62.300 0.208 0.000 0.986 116 V CB 0.913 32.872 31.823 0.228 0.000 0.989 116 V HN 1.034 nan 8.190 nan 0.000 0.475 117 E N 2.745 122.860 120.200 -0.142 0.000 2.326 117 E HA -0.159 4.191 4.350 0.001 0.000 0.195 117 E C -0.304 176.000 176.600 -0.493 0.000 1.367 117 E CA 0.394 56.635 56.400 -0.266 0.000 0.666 117 E CB -0.796 28.684 29.700 -0.366 0.000 1.147 117 E HN 1.022 nan 8.360 nan 0.000 0.384 118 A N 0.999 123.563 122.820 -0.426 0.000 2.317 118 A HA 0.764 5.084 4.320 0.001 0.000 0.327 118 A C 1.276 178.742 177.584 -0.197 0.000 1.178 118 A CA 0.525 52.246 52.037 -0.525 0.000 0.817 118 A CB 1.537 20.303 19.000 -0.390 0.000 1.189 118 A HN 1.229 nan 8.150 nan 0.000 0.489 119 G N 0.667 109.384 108.800 -0.138 0.000 2.211 119 G HA2 -0.090 3.870 3.960 0.001 0.000 0.201 119 G HA3 -0.090 3.870 3.960 0.001 0.000 0.201 119 G C -0.174 174.700 174.900 -0.043 0.000 0.997 119 G CA -0.121 44.937 45.100 -0.070 0.000 0.652 119 G HN 0.732 nan 8.290 nan 0.000 0.500 120 L N 1.868 123.062 121.223 -0.050 0.000 2.453 120 L HA 0.666 5.007 4.340 0.001 0.000 0.272 120 L C 0.806 177.672 176.870 -0.007 0.000 1.182 120 L CA 0.377 55.205 54.840 -0.021 0.000 0.858 120 L CB 0.527 42.566 42.059 -0.033 0.000 1.120 120 L HN 0.206 nan 8.230 nan 0.000 0.474 121 R N 0.715 121.219 120.500 0.007 0.000 2.668 121 R HA 0.421 4.762 4.340 0.001 0.000 0.272 121 R C 0.303 176.616 176.300 0.022 0.000 1.019 121 R CA -0.063 56.044 56.100 0.012 0.000 0.894 121 R CB 1.751 32.056 30.300 0.009 0.000 1.228 121 R HN 0.722 nan 8.270 nan 0.000 0.460 122 T N -3.235 111.334 114.554 0.025 0.000 2.971 122 T HA 0.188 4.539 4.350 0.001 0.000 0.252 122 T C 1.166 175.885 174.700 0.032 0.000 1.022 122 T CA 0.705 62.825 62.100 0.034 0.000 0.980 122 T CB 0.506 69.401 68.868 0.045 0.000 1.044 122 T HN 0.867 nan 8.240 nan 0.000 0.501 123 G N 1.295 110.110 108.800 0.025 0.000 2.176 123 G HA2 -0.197 3.764 3.960 0.001 0.000 0.253 123 G HA3 -0.197 3.764 3.960 0.001 0.000 0.253 123 G C -0.279 174.637 174.900 0.026 0.000 0.979 123 G CA 0.151 45.265 45.100 0.022 0.000 0.641 123 G HN 0.716 nan 8.290 nan 0.000 0.530 124 D N 0.142 120.562 120.400 0.034 0.000 2.440 124 D HA 0.469 5.110 4.640 0.001 0.000 0.239 124 D C 1.429 177.738 176.300 0.016 0.000 1.084 124 D CA -0.726 53.304 54.000 0.049 0.000 0.843 124 D CB 1.259 42.109 40.800 0.085 0.000 1.097 124 D HN 0.030 nan 8.370 nan 0.000 0.531 125 L N 4.839 126.021 121.223 -0.069 0.000 2.081 125 L HA -0.156 4.184 4.340 0.001 0.000 0.212 125 L C 0.672 177.376 176.870 -0.276 0.000 1.080 125 L CA 1.857 56.541 54.840 -0.260 0.000 0.754 125 L CB -0.442 41.318 42.059 -0.499 0.000 0.893 125 L HN 0.477 nan 8.230 nan 0.000 0.433 126 Y N -1.792 118.601 120.300 0.155 0.000 2.658 126 Y HA 0.476 5.026 4.550 0.001 0.000 0.276 126 Y C 0.554 176.570 175.900 0.193 0.000 1.167 126 Y CA -0.095 58.135 58.100 0.217 0.000 1.230 126 Y CB 0.219 38.732 38.460 0.089 0.000 1.144 126 Y HN 0.087 nan 8.280 nan 0.000 0.529 127 S N 2.069 117.915 115.700 0.243 0.000 2.545 127 S HA 0.266 4.737 4.470 0.001 0.000 0.259 127 S C -3.124 171.554 174.600 0.130 0.000 1.092 127 S CA -1.081 57.235 58.200 0.193 0.000 1.054 127 S CB 0.939 64.236 63.200 0.160 0.000 1.146 127 S HN -0.057 nan 8.310 nan 0.000 0.447 128 P HA 0.258 nan 4.420 nan 0.000 0.275 128 P C -1.138 176.272 177.300 0.184 0.000 1.227 128 P CA -0.276 62.914 63.100 0.150 0.000 0.781 128 P CB 0.476 32.236 31.700 0.099 0.000 0.906 129 W N 6.740 128.068 121.300 0.046 0.000 2.376 129 W HA 0.412 5.073 4.660 0.001 0.000 0.312 129 W C -1.716 174.816 176.519 0.022 0.000 1.060 129 W CA -1.881 55.492 57.345 0.047 0.000 1.221 129 W CB 1.680 31.203 29.460 0.104 0.000 1.281 129 W HN 0.325 nan 8.180 nan 0.000 0.456 130 P HA 0.129 nan 4.420 nan 0.000 0.272 130 P C 0.357 177.466 177.300 -0.319 0.000 1.408 130 P CA 0.266 62.919 63.100 -0.745 0.000 0.996 130 P CB 0.832 31.881 31.700 -1.084 0.000 1.481 131 E N 1.211 121.300 120.200 -0.185 0.000 2.070 131 E HA -0.233 4.117 4.350 0.001 0.000 0.197 131 E C 1.948 178.502 176.600 -0.076 0.000 1.004 131 E CA 1.591 57.924 56.400 -0.112 0.000 0.805 131 E CB -0.451 29.209 29.700 -0.067 0.000 0.744 131 E HN 0.315 nan 8.360 nan 0.000 0.451 132 E N 0.328 120.500 120.200 -0.045 0.000 2.085 132 E HA -0.200 4.151 4.350 0.001 0.000 0.194 132 E C 1.828 178.398 176.600 -0.051 0.000 0.994 132 E CA 1.540 57.922 56.400 -0.029 0.000 0.801 132 E CB -0.307 29.390 29.700 -0.006 0.000 0.743 132 E HN 0.255 nan 8.360 nan 0.000 0.453 133 A N 0.539 123.306 122.820 -0.088 0.000 1.898 133 A HA -0.172 4.148 4.320 0.001 0.000 0.216 133 A C 2.019 179.547 177.584 -0.093 0.000 1.181 133 A CA 1.512 53.490 52.037 -0.098 0.000 0.620 133 A CB -0.653 18.269 19.000 -0.131 0.000 0.819 133 A HN 0.270 nan 8.150 nan 0.000 0.442 134 N N 0.364 118.995 118.700 -0.116 0.000 2.069 134 N HA -0.203 4.538 4.740 0.001 0.000 0.191 134 N C 1.926 177.388 175.510 -0.080 0.000 1.031 134 N CA 1.895 54.879 53.050 -0.111 0.000 0.852 134 N CB -0.514 37.900 38.487 -0.121 0.000 1.018 134 N HN 0.780 nan 8.380 nan 0.000 0.423 135 R N -0.048 120.429 120.500 -0.037 0.000 2.090 135 R HA 0.074 4.414 4.340 0.001 0.000 0.228 135 R C 1.715 178.036 176.300 0.035 0.000 1.110 135 R CA 1.413 57.533 56.100 0.033 0.000 0.973 135 R CB -0.954 29.382 30.300 0.060 0.000 0.869 135 R HN -0.001 nan 8.270 nan 0.000 0.440 136 T N 2.329 116.890 114.554 0.011 0.000 2.777 136 T HA 0.024 4.375 4.350 0.001 0.000 0.266 136 T C 1.995 176.739 174.700 0.073 0.000 1.040 136 T CA 1.228 63.353 62.100 0.042 0.000 1.141 136 T CB -0.131 68.765 68.868 0.045 0.000 0.868 136 T HN 0.110 nan 8.240 nan 0.000 0.444 137 L N 0.740 121.971 121.223 0.015 0.000 2.017 137 L HA -0.106 4.234 4.340 0.001 0.000 0.208 137 L C 2.941 179.781 176.870 -0.051 0.000 1.073 137 L CA 1.321 56.163 54.840 0.003 0.000 0.745 137 L CB -1.467 40.555 42.059 -0.062 0.000 0.894 137 L HN 0.281 nan 8.230 nan 0.000 0.432 138 T N 0.217 114.691 114.554 -0.132 0.000 2.699 138 T HA -0.173 4.177 4.350 0.001 0.000 0.268 138 T C 1.783 176.358 174.700 -0.208 0.000 1.036 138 T CA 1.522 63.472 62.100 -0.251 0.000 1.147 138 T CB -0.577 68.000 68.868 -0.485 0.000 0.862 138 T HN 0.593 nan 8.240 nan 0.000 0.446 139 G N 0.235 108.971 108.800 -0.107 0.000 2.501 139 G HA2 -0.211 3.750 3.960 0.001 0.000 0.220 139 G HA3 -0.211 3.750 3.960 0.001 0.000 0.220 139 G C 1.091 175.867 174.900 -0.207 0.000 1.114 139 G CA 0.550 45.624 45.100 -0.044 0.000 0.757 139 G HN 0.564 nan 8.290 nan 0.000 0.559 140 H N -0.803 118.265 119.070 -0.004 0.000 2.542 140 H HA 0.333 4.889 4.556 0.001 0.000 0.283 140 H C 1.211 176.477 175.328 -0.103 0.000 1.059 140 H CA -0.081 55.946 56.048 -0.034 0.000 1.162 140 H CB 0.629 30.350 29.762 -0.067 0.000 1.539 140 H HN 0.294 nan 8.280 nan 0.000 0.543 141 L N -0.090 121.097 121.223 -0.061 0.000 3.069 141 L HA 0.423 4.763 4.340 0.001 0.000 0.271 141 L C 0.676 177.510 176.870 -0.060 0.000 1.201 141 L CA -0.099 54.667 54.840 -0.123 0.000 1.015 141 L CB 0.666 42.608 42.059 -0.194 0.000 1.371 141 L HN 0.055 nan 8.230 nan 0.000 0.574 145 H N 4.055 122.924 119.070 -0.334 0.000 2.708 145 H HA 0.411 4.968 4.556 0.001 0.000 0.320 145 H C -1.462 173.690 175.328 -0.292 0.000 0.991 145 H CA -0.739 55.116 56.048 -0.321 0.000 1.243 145 H CB 1.116 30.741 29.762 -0.229 0.000 1.446 145 H HN 0.414 nan 8.280 nan 0.000 0.502 146 F N 1.651 121.716 119.950 0.192 0.000 2.309 146 F HA 0.184 4.712 4.527 0.001 0.000 0.366 146 F C 0.836 176.663 175.800 0.045 0.000 1.104 146 F CA -0.503 57.593 58.000 0.161 0.000 1.179 146 F CB 0.671 39.737 39.000 0.110 0.000 1.437 146 F HN 0.205 nan 8.300 nan 0.000 0.528 147 S N 5.171 120.985 115.700 0.190 0.000 2.565 147 S HA 0.189 4.659 4.470 0.001 0.000 0.274 147 S C -1.410 173.260 174.600 0.116 0.000 1.309 147 S CA -0.901 57.353 58.200 0.091 0.000 1.043 147 S CB 1.194 64.423 63.200 0.049 0.000 0.939 147 S HN 0.388 nan 8.310 nan 0.000 0.504 148 P HA 0.039 nan 4.420 nan 0.000 0.230 148 P C 0.510 177.905 177.300 0.159 0.000 1.168 148 P CA 0.678 63.864 63.100 0.143 0.000 0.793 148 P CB 0.058 31.848 31.700 0.151 0.000 0.851 149 T N -4.169 110.459 114.554 0.124 0.000 2.778 149 T HA 0.349 4.700 4.350 0.001 0.000 0.293 149 T C 0.779 175.503 174.700 0.041 0.000 1.144 149 T CA -0.476 61.671 62.100 0.077 0.000 1.010 149 T CB 2.026 70.935 68.868 0.068 0.000 1.325 149 T HN -0.253 nan 8.240 nan 0.000 0.515 150 E N 0.261 120.471 120.200 0.016 0.000 2.208 150 E HA 0.020 4.370 4.350 0.001 0.000 0.193 150 E C 1.833 178.430 176.600 -0.004 0.000 0.988 150 E CA 1.770 58.170 56.400 0.001 0.000 0.828 150 E CB -0.813 28.882 29.700 -0.008 0.000 0.763 150 E HN 0.691 nan 8.360 nan 0.000 0.478 151 T N -0.432 114.125 114.554 0.005 0.000 2.777 151 T HA -0.073 4.277 4.350 0.001 0.000 0.266 151 T C 1.910 176.614 174.700 0.006 0.000 1.040 151 T CA 1.319 63.423 62.100 0.006 0.000 1.141 151 T CB -0.288 68.592 68.868 0.019 0.000 0.868 151 T HN 0.114 nan 8.240 nan 0.000 0.444 152 S N 0.943 116.654 115.700 0.018 0.000 2.368 152 S HA -0.098 4.373 4.470 0.001 0.000 0.225 152 S C 2.082 176.664 174.600 -0.030 0.000 1.030 152 S CA 1.097 59.298 58.200 0.002 0.000 0.999 152 S CB -0.231 62.978 63.200 0.016 0.000 0.844 152 S HN 0.468 nan 8.310 nan 0.000 0.459 153 R N 1.105 121.587 120.500 -0.030 0.000 2.091 153 R HA -0.102 4.238 4.340 0.001 0.000 0.238 153 R C 2.138 178.397 176.300 -0.069 0.000 1.136 153 R CA 1.343 57.406 56.100 -0.061 0.000 0.959 153 R CB -0.193 30.078 30.300 -0.049 0.000 0.856 153 R HN 0.255 nan 8.270 nan 0.000 0.437 154 Q N 0.348 120.121 119.800 -0.045 0.000 2.167 154 Q HA -0.083 4.257 4.340 0.001 0.000 0.202 154 Q C 1.665 177.639 176.000 -0.043 0.000 0.970 154 Q CA 1.077 56.854 55.803 -0.042 0.000 0.855 154 Q CB -0.301 28.420 28.738 -0.027 0.000 0.911 154 Q HN 0.420 nan 8.270 nan 0.000 0.438 155 N N 0.675 119.352 118.700 -0.039 0.000 2.084 155 N HA -0.101 4.639 4.740 0.001 0.000 0.190 155 N C 1.960 177.436 175.510 -0.056 0.000 1.030 155 N CA 0.921 53.950 53.050 -0.035 0.000 0.849 155 N CB -0.338 38.133 38.487 -0.026 0.000 1.012 155 N HN 0.230 nan 8.380 nan 0.000 0.423 156 L N 0.440 121.605 121.223 -0.095 0.000 2.093 156 L HA -0.047 4.294 4.340 0.001 0.000 0.208 156 L C 2.177 178.965 176.870 -0.138 0.000 1.085 156 L CA 0.589 55.337 54.840 -0.154 0.000 0.755 156 L CB -0.352 41.552 42.059 -0.258 0.000 0.904 156 L HN 0.117 nan 8.230 nan 0.000 0.435 157 L N -0.760 120.394 121.223 -0.116 0.000 2.201 157 L HA -0.145 4.196 4.340 0.001 0.000 0.212 157 L C 2.759 179.594 176.870 -0.058 0.000 1.105 157 L CA 0.705 55.488 54.840 -0.094 0.000 0.775 157 L CB -0.416 41.593 42.059 -0.082 0.000 0.913 157 L HN 0.222 nan 8.230 nan 0.000 0.440 158 R N 0.395 120.869 120.500 -0.044 0.000 2.189 158 R HA -0.082 4.258 4.340 0.001 0.000 0.218 158 R C 1.141 177.436 176.300 -0.009 0.000 1.074 158 R CA 0.885 56.971 56.100 -0.024 0.000 0.991 158 R CB -0.004 30.286 30.300 -0.017 0.000 0.883 158 R HN 0.481 nan 8.270 nan 0.000 0.457 159 E N -0.306 119.893 120.200 -0.001 0.000 2.465 159 E HA 0.060 4.411 4.350 0.001 0.000 0.195 159 E C -0.292 176.348 176.600 0.067 0.000 1.028 159 E CA -0.201 56.232 56.400 0.056 0.000 0.899 159 E CB -0.036 29.745 29.700 0.135 0.000 1.032 159 E HN 0.269 nan 8.360 nan 0.000 0.468 160 N N 0.238 118.939 118.700 0.002 0.000 2.818 160 N HA -0.154 4.587 4.740 0.001 0.000 0.250 160 N C -0.825 174.665 175.510 -0.033 0.000 1.108 160 N CA -0.318 52.724 53.050 -0.014 0.000 0.745 160 N CB -0.481 38.005 38.487 -0.002 0.000 1.104 160 N HN -0.084 nan 8.380 nan 0.000 0.557 161 V N 1.414 121.272 119.914 -0.093 0.000 2.583 161 V HA 0.486 4.606 4.120 0.001 0.000 0.287 161 V C 1.074 177.056 176.094 -0.186 0.000 1.051 161 V CA 0.065 62.252 62.300 -0.188 0.000 1.010 161 V CB 1.300 32.879 31.823 -0.408 0.000 0.988 161 V HN 0.345 nan 8.190 nan 0.000 0.478 162 A N 3.115 125.839 122.820 -0.160 0.000 2.524 162 A HA 0.071 4.391 4.320 0.001 0.000 0.250 162 A C 1.363 178.833 177.584 -0.190 0.000 1.078 162 A CA -0.043 51.911 52.037 -0.137 0.000 0.761 162 A CB -0.084 18.856 19.000 -0.099 0.000 1.012 162 A HN 0.955 nan 8.150 nan 0.000 0.500 163 D N 2.192 122.496 120.400 -0.159 0.000 2.158 163 D HA -0.180 4.460 4.640 0.001 0.000 0.197 163 D C 2.170 178.333 176.300 -0.227 0.000 0.995 163 D CA 2.139 56.032 54.000 -0.179 0.000 0.846 163 D CB -0.015 40.714 40.800 -0.119 0.000 0.941 163 D HN 0.671 nan 8.370 nan 0.000 0.456 164 S N -0.871 114.725 115.700 -0.172 0.000 2.537 164 S HA -0.067 4.404 4.470 0.001 0.000 0.240 164 S C 1.477 175.919 174.600 -0.263 0.000 0.981 164 S CA 0.355 58.461 58.200 -0.156 0.000 0.948 164 S CB -0.026 63.135 63.200 -0.066 0.000 0.759 164 S HN 0.100 nan 8.310 nan 0.000 0.531 165 R N 0.402 120.687 120.500 -0.358 0.000 2.437 165 R HA 0.483 4.824 4.340 0.001 0.000 0.257 165 R C -0.226 175.606 176.300 -0.781 0.000 0.927 165 R CA -0.102 55.752 56.100 -0.411 0.000 1.078 165 R CB -0.162 30.067 30.300 -0.118 0.000 1.161 165 R HN 0.490 nan 8.270 nan 0.000 0.529 166 I N 1.436 121.487 120.570 -0.865 0.000 2.339 166 I HA 0.346 4.516 4.170 0.001 0.000 0.290 166 I C -0.836 174.797 176.117 -0.806 0.000 0.994 166 I CA -0.715 60.173 61.300 -0.686 0.000 1.191 166 I CB 0.950 38.730 38.000 -0.367 0.000 1.343 166 I HN -0.233 nan 8.210 nan 0.000 0.458 167 F N 6.185 126.184 119.950 0.082 0.000 2.507 167 F HA 0.507 5.034 4.527 0.001 0.000 0.328 167 F C 0.114 176.007 175.800 0.155 0.000 1.136 167 F CA -0.760 57.326 58.000 0.143 0.000 0.930 167 F CB 1.072 40.229 39.000 0.261 0.000 1.166 167 F HN 0.207 nan 8.300 nan 0.000 0.436 168 I N 2.981 123.691 120.570 0.233 0.000 2.421 168 I HA 0.109 4.280 4.170 0.001 0.000 0.291 168 I C 0.985 177.215 176.117 0.188 0.000 1.089 168 I CA 0.247 61.649 61.300 0.169 0.000 1.354 168 I CB 0.824 38.883 38.000 0.099 0.000 1.413 168 I HN 0.871 nan 8.210 nan 0.000 0.513 169 T N 1.346 116.013 114.554 0.188 0.000 2.975 169 T HA 0.428 4.778 4.350 0.001 0.000 0.257 169 T C 0.775 175.528 174.700 0.088 0.000 1.003 169 T CA 0.134 62.312 62.100 0.130 0.000 0.932 169 T CB 0.519 69.451 68.868 0.106 0.000 1.087 169 T HN 0.934 nan 8.240 nan 0.000 0.512 170 G N 1.700 110.564 108.800 0.107 0.000 2.758 170 G HA2 -0.134 3.827 3.960 0.001 0.000 0.686 170 G HA3 -0.134 3.827 3.960 0.001 0.000 0.686 170 G C -0.899 174.058 174.900 0.096 0.000 1.389 170 G CA -0.540 44.626 45.100 0.109 0.000 0.845 170 G HN 0.592 nan 8.290 nan 0.000 0.572 171 N N -0.091 118.675 118.700 0.110 0.000 2.514 171 N HA 0.335 5.075 4.740 0.001 0.000 0.277 171 N C 1.923 177.458 175.510 0.041 0.000 1.126 171 N CA 0.528 53.615 53.050 0.062 0.000 0.978 171 N CB 1.070 39.574 38.487 0.029 0.000 1.106 171 N HN 0.955 nan 8.380 nan 0.000 0.461 172 T N -0.457 114.104 114.554 0.012 0.000 3.118 172 T HA -0.060 4.290 4.350 0.001 0.000 0.260 172 T C 1.714 176.403 174.700 -0.017 0.000 1.139 172 T CA 0.228 62.315 62.100 -0.021 0.000 1.085 172 T CB -0.113 68.709 68.868 -0.076 0.000 0.934 172 T HN 0.258 nan 8.240 nan 0.000 0.518 173 V N 1.385 121.300 119.914 0.002 0.000 2.626 173 V HA -0.053 4.067 4.120 0.001 0.000 0.252 173 V C 2.163 178.312 176.094 0.091 0.000 1.067 173 V CA 1.096 63.409 62.300 0.021 0.000 1.081 173 V CB -0.624 31.210 31.823 0.018 0.000 0.686 173 V HN 0.499 nan 8.190 nan 0.000 0.468 174 I N 0.293 120.915 120.570 0.088 0.000 2.353 174 I HA -0.133 4.037 4.170 0.001 0.000 0.248 174 I C 2.185 178.373 176.117 0.119 0.000 1.119 174 I CA 1.512 62.877 61.300 0.109 0.000 1.417 174 I CB -1.556 36.503 38.000 0.099 0.000 1.078 174 I HN 0.342 nan 8.210 nan 0.000 0.421 175 D N 1.593 122.047 120.400 0.090 0.000 2.123 175 D HA -0.127 4.513 4.640 0.001 0.000 0.196 175 D C 2.315 178.728 176.300 0.188 0.000 0.992 175 D CA 1.661 55.720 54.000 0.099 0.000 0.833 175 D CB -0.055 40.763 40.800 0.029 0.000 0.954 175 D HN 0.331 nan 8.370 nan 0.000 0.455 176 A N 0.264 123.201 122.820 0.195 0.000 1.872 176 A HA -0.058 4.262 4.320 0.001 0.000 0.214 176 A C 2.070 179.946 177.584 0.486 0.000 1.187 176 A CA 0.812 53.075 52.037 0.377 0.000 0.614 176 A CB -0.837 18.312 19.000 0.250 0.000 0.826 176 A HN 0.238 nan 8.150 nan 0.000 0.442 177 L N -0.225 121.216 121.223 0.365 0.000 2.083 177 L HA -0.094 4.247 4.340 0.001 0.000 0.209 177 L C 2.176 179.164 176.870 0.197 0.000 1.083 177 L CA 1.608 56.625 54.840 0.294 0.000 0.752 177 L CB -0.309 41.878 42.059 0.213 0.000 0.899 177 L HN 0.397 nan 8.230 nan 0.000 0.433 178 L N -2.440 118.899 121.223 0.193 0.000 2.240 178 L HA -0.163 4.178 4.340 0.001 0.000 0.211 178 L C 2.217 179.184 176.870 0.162 0.000 1.106 178 L CA 0.870 55.793 54.840 0.138 0.000 0.793 178 L CB -0.566 41.565 42.059 0.119 0.000 0.927 178 L HN 0.501 nan 8.230 nan 0.000 0.446 179 W N 0.213 121.552 121.300 0.065 0.000 2.409 179 W HA -0.122 4.538 4.660 0.001 0.000 0.299 179 W C 2.140 178.657 176.519 -0.003 0.000 1.203 179 W CA 1.238 58.602 57.345 0.032 0.000 1.298 179 W CB -0.240 29.257 29.460 0.062 0.000 1.127 179 W HN -0.221 nan 8.180 nan 0.000 0.528 180 V N 1.353 121.295 119.914 0.046 0.000 2.270 180 V HA -0.261 3.859 4.120 0.001 0.000 0.245 180 V C 2.593 178.549 176.094 -0.229 0.000 1.043 180 V CA 2.342 64.512 62.300 -0.217 0.000 1.014 180 V CB -1.028 30.802 31.823 0.011 0.000 0.645 180 V HN 0.183 nan 8.190 nan 0.000 0.447 181 R N -0.278 120.160 120.500 -0.103 0.000 2.066 181 R HA -0.150 4.190 4.340 0.001 0.000 0.232 181 R C 1.954 178.185 176.300 -0.114 0.000 1.131 181 R CA 2.092 58.135 56.100 -0.094 0.000 0.955 181 R CB -0.178 30.092 30.300 -0.050 0.000 0.851 181 R HN 0.561 nan 8.270 nan 0.000 0.432 182 D N 0.140 120.474 120.400 -0.109 0.000 2.429 182 D HA -0.065 4.576 4.640 0.001 0.000 0.242 182 D C 1.189 177.384 176.300 -0.174 0.000 1.076 182 D CA 0.812 54.749 54.000 -0.105 0.000 0.955 182 D CB -0.447 40.324 40.800 -0.049 0.000 1.076 182 D HN 0.227 nan 8.370 nan 0.000 0.448 183 Q N 0.766 120.429 119.800 -0.227 0.000 2.362 183 Q HA 0.157 4.497 4.340 0.001 0.000 0.215 183 Q C -0.366 175.294 176.000 -0.566 0.000 0.944 183 Q CA 0.076 55.696 55.803 -0.306 0.000 0.964 183 Q CB 0.351 28.974 28.738 -0.191 0.000 0.998 183 Q HN 0.020 nan 8.270 nan 0.000 0.488 187 S N 1.673 117.342 115.700 -0.051 0.000 2.505 187 S HA 0.362 4.833 4.470 0.001 0.000 0.276 187 S C 0.472 175.065 174.600 -0.012 0.000 1.274 187 S CA -0.080 58.100 58.200 -0.033 0.000 1.053 187 S CB 0.644 63.819 63.200 -0.041 0.000 0.919 187 S HN 0.224 nan 8.310 nan 0.000 0.490 188 D N 3.589 123.988 120.400 -0.003 0.000 2.144 188 D HA -0.061 4.580 4.640 0.001 0.000 0.200 188 D C 1.799 178.106 176.300 0.011 0.000 0.978 188 D CA 1.121 55.130 54.000 0.015 0.000 0.833 188 D CB 0.012 40.820 40.800 0.012 0.000 0.961 188 D HN 0.725 nan 8.370 nan 0.000 0.470 189 K N 0.120 120.516 120.400 -0.006 0.000 2.097 189 K HA -0.123 4.198 4.320 0.001 0.000 0.205 189 K C 1.993 178.576 176.600 -0.028 0.000 1.050 189 K CA 0.526 56.802 56.287 -0.018 0.000 0.938 189 K CB -0.120 32.367 32.500 -0.022 0.000 0.718 189 K HN 0.050 nan 8.250 nan 0.000 0.442 190 L N 1.872 123.079 121.223 -0.026 0.000 1.994 190 L HA -0.173 4.168 4.340 0.001 0.000 0.208 190 L C 2.258 179.112 176.870 -0.027 0.000 1.071 190 L CA 1.678 56.496 54.840 -0.036 0.000 0.745 190 L CB -0.479 41.556 42.059 -0.041 0.000 0.892 190 L HN 0.111 nan 8.230 nan 0.000 0.431 191 R N -0.962 119.557 120.500 0.031 0.000 2.091 191 R HA -0.179 4.161 4.340 0.001 0.000 0.238 191 R C 2.497 178.813 176.300 0.027 0.000 1.136 191 R CA 1.530 57.706 56.100 0.126 0.000 0.959 191 R CB -0.898 29.534 30.300 0.220 0.000 0.856 191 R HN 0.500 nan 8.270 nan 0.000 0.437 192 S N 0.779 116.482 115.700 0.005 0.000 2.370 192 S HA -0.194 4.276 4.470 0.001 0.000 0.226 192 S C 1.696 176.208 174.600 -0.147 0.000 1.033 192 S CA 1.531 59.705 58.200 -0.043 0.000 1.011 192 S CB -0.008 63.178 63.200 -0.024 0.000 0.852 192 S HN 0.349 nan 8.310 nan 0.000 0.457 193 E N 0.826 120.941 120.200 -0.141 0.000 2.017 193 E HA -0.130 4.220 4.350 0.001 0.000 0.193 193 E C 2.220 178.638 176.600 -0.303 0.000 0.997 193 E CA 1.537 57.830 56.400 -0.179 0.000 0.804 193 E CB -0.434 29.190 29.700 -0.127 0.000 0.757 193 E HN 0.470 nan 8.360 nan 0.000 0.448 194 L N 0.818 121.837 121.223 -0.339 0.000 2.089 194 L HA -0.268 4.072 4.340 0.001 0.000 0.213 194 L C 2.633 178.927 176.870 -0.960 0.000 1.079 194 L CA 1.162 55.690 54.840 -0.519 0.000 0.758 194 L CB -0.697 41.124 42.059 -0.396 0.000 0.891 194 L HN 0.183 nan 8.230 nan 0.000 0.433 195 A N 0.042 122.191 122.820 -1.118 0.000 1.933 195 A HA -0.137 4.184 4.320 0.001 0.000 0.218 195 A C 2.599 179.773 177.584 -0.684 0.000 1.175 195 A CA 1.594 52.872 52.037 -1.265 0.000 0.628 195 A CB -0.656 17.976 19.000 -0.613 0.000 0.814 195 A HN 0.407 nan 8.150 nan 0.000 0.444 196 A N 0.566 123.107 122.820 -0.465 0.000 1.927 196 A HA -0.296 4.025 4.320 0.001 0.000 0.220 196 A C 1.817 179.178 177.584 -0.371 0.000 1.185 196 A CA 2.237 54.085 52.037 -0.314 0.000 0.639 196 A CB -0.911 17.950 19.000 -0.231 0.000 0.820 196 A HN 0.580 nan 8.150 nan 0.000 0.451 197 N N -1.212 117.133 118.700 -0.591 0.000 2.182 197 N HA -0.166 4.574 4.740 0.001 0.000 0.192 197 N C -0.387 174.708 175.510 -0.692 0.000 1.007 197 N CA 1.532 54.115 53.050 -0.778 0.000 0.873 197 N CB -0.367 37.339 38.487 -1.302 0.000 0.998 197 N HN 0.668 nan 8.380 nan 0.000 0.436 198 Y N -1.155 119.080 120.300 -0.108 0.000 2.863 198 Y HA 0.348 4.898 4.550 0.001 0.000 0.348 198 Y C -1.779 174.025 175.900 -0.159 0.000 1.028 198 Y CA -2.302 55.804 58.100 0.010 0.000 1.213 198 Y CB 1.211 39.584 38.460 -0.145 0.000 1.120 198 Y HN 0.029 nan 8.280 nan 0.000 0.598 199 P HA -0.104 nan 4.420 nan 0.000 0.235 199 P C 1.158 178.505 177.300 0.078 0.000 1.177 199 P CA 0.676 63.807 63.100 0.053 0.000 0.785 199 P CB 0.021 31.763 31.700 0.070 0.000 0.885 200 F N -0.458 119.539 119.950 0.078 0.000 2.641 200 F HA 0.174 4.701 4.527 0.001 0.000 0.298 200 F C 0.905 176.756 175.800 0.085 0.000 1.146 200 F CA -0.796 57.249 58.000 0.076 0.000 1.464 200 F CB -1.702 37.347 39.000 0.082 0.000 1.101 200 F HN -0.286 nan 8.300 nan 0.000 0.585 201 I N 2.147 122.393 120.570 -0.540 0.000 2.588 201 I HA 0.013 4.184 4.170 0.001 0.000 0.283 201 I C 0.013 176.068 176.117 -0.104 0.000 1.119 201 I CA -0.016 61.065 61.300 -0.365 0.000 1.419 201 I CB 0.316 38.129 38.000 -0.313 0.000 1.394 201 I HN 0.024 nan 8.210 nan 0.000 0.562 202 D N 9.180 129.550 120.400 -0.050 0.000 2.392 202 D HA 0.212 4.852 4.640 0.001 0.000 0.228 202 D C -1.477 174.819 176.300 -0.007 0.000 1.074 202 D CA -2.222 51.772 54.000 -0.010 0.000 0.838 202 D CB 1.757 42.559 40.800 0.004 0.000 1.067 202 D HN 0.251 nan 8.370 nan 0.000 0.511 203 P HA -0.094 nan 4.420 nan 0.000 0.223 203 P C 0.167 177.462 177.300 -0.008 0.000 1.144 203 P CA 0.757 63.867 63.100 0.017 0.000 0.783 203 P CB 0.577 32.297 31.700 0.033 0.000 0.771 204 D N -0.586 119.803 120.400 -0.019 0.000 2.349 204 D HA 0.097 4.738 4.640 0.001 0.000 0.214 204 D C 0.678 176.940 176.300 -0.062 0.000 1.063 204 D CA 0.398 54.375 54.000 -0.038 0.000 0.847 204 D CB 0.477 41.260 40.800 -0.029 0.000 0.933 204 D HN 0.343 nan 8.370 nan 0.000 0.513 205 K N 0.664 121.029 120.400 -0.059 0.000 2.238 205 K HA 0.420 4.740 4.320 0.001 0.000 0.239 205 K C 0.423 176.953 176.600 -0.116 0.000 0.987 205 K CA -0.671 55.564 56.287 -0.087 0.000 0.857 205 K CB 2.414 34.884 32.500 -0.049 0.000 1.154 205 K HN -0.244 nan 8.250 nan 0.000 0.439 209 L N 8.111 129.365 121.223 0.052 0.000 2.319 209 L HA 0.582 4.922 4.340 0.001 0.000 0.280 209 L C -0.568 176.313 176.870 0.019 0.000 1.099 209 L CA 0.160 55.026 54.840 0.042 0.000 0.828 209 L CB 1.285 43.344 42.059 0.000 0.000 1.150 209 L HN 0.301 nan 8.230 nan 0.000 0.442 210 V N 4.261 124.173 119.914 -0.003 0.000 2.513 210 V HA 0.703 4.824 4.120 0.001 0.000 0.299 210 V C 0.087 176.114 176.094 -0.111 0.000 1.035 210 V CA -0.496 61.685 62.300 -0.199 0.000 0.889 210 V CB 1.795 33.268 31.823 -0.582 0.000 0.988 210 V HN 0.838 nan 8.190 nan 0.000 0.440 211 T N 2.313 116.805 114.554 -0.104 0.000 2.956 211 T HA 0.778 5.129 4.350 0.001 0.000 0.312 211 T C -0.304 174.412 174.700 0.026 0.000 1.151 211 T CA -0.229 61.916 62.100 0.075 0.000 1.024 211 T CB 1.897 70.851 68.868 0.145 0.000 1.140 211 T HN 1.192 nan 8.240 nan 0.000 0.473 212 G N 0.979 109.860 108.800 0.134 0.000 2.720 212 G HA2 0.539 4.500 3.960 0.001 0.000 0.295 212 G HA3 0.539 4.500 3.960 0.001 0.000 0.295 212 G C -1.592 173.362 174.900 0.090 0.000 1.437 212 G CA -0.711 44.429 45.100 0.067 0.000 0.886 212 G HN 0.826 nan 8.290 nan 0.000 0.509 213 H N 1.172 120.280 119.070 0.064 0.000 2.886 213 H HA 0.125 4.681 4.556 0.001 0.000 0.329 213 H C 0.670 175.982 175.328 -0.028 0.000 1.044 213 H CA -0.200 55.858 56.048 0.015 0.000 1.456 213 H CB 0.811 30.580 29.762 0.012 0.000 1.464 213 H HN 0.207 nan 8.280 nan 0.000 0.573 214 R N 4.192 124.744 120.500 0.087 0.000 2.480 214 R HA 0.037 4.378 4.340 0.001 0.000 0.303 214 R C -0.017 176.237 176.300 -0.076 0.000 0.985 214 R CA 0.334 56.422 56.100 -0.020 0.000 1.051 214 R CB 0.222 30.529 30.300 0.011 0.000 0.935 214 R HN 0.522 nan 8.270 nan 0.000 0.410 215 R N 1.874 122.240 120.500 -0.223 0.000 2.598 215 R HA 0.116 4.457 4.340 0.001 0.000 0.279 215 R C 0.761 176.957 176.300 -0.172 0.000 0.984 215 R CA -0.717 55.252 56.100 -0.218 0.000 0.999 215 R CB 1.579 31.641 30.300 -0.396 0.000 1.114 215 R HN 0.674 nan 8.270 nan 0.000 0.493 216 E N 0.923 121.077 120.200 -0.077 0.000 2.065 216 E HA -0.026 4.325 4.350 0.001 0.000 0.191 216 E C -0.123 176.466 176.600 -0.018 0.000 0.960 216 E CA 0.525 56.904 56.400 -0.035 0.000 0.824 216 E CB 0.388 30.094 29.700 0.011 0.000 0.793 216 E HN 0.575 nan 8.360 nan 0.000 0.459 217 S N 0.494 116.203 115.700 0.015 0.000 2.457 217 S HA 0.187 4.658 4.470 0.001 0.000 0.289 217 S C -0.149 174.545 174.600 0.157 0.000 1.163 217 S CA -0.741 57.506 58.200 0.078 0.000 1.078 217 S CB 0.741 63.984 63.200 0.072 0.000 0.987 217 S HN 0.156 nan 8.310 nan 0.000 0.482 218 F N 4.555 124.532 119.950 0.045 0.000 2.624 218 F HA 0.295 4.823 4.527 0.001 0.000 0.352 218 F C 1.150 177.028 175.800 0.131 0.000 1.275 218 F CA -1.041 57.041 58.000 0.137 0.000 1.220 218 F CB -1.148 37.939 39.000 0.145 0.000 1.674 218 F HN 0.865 nan 8.300 nan 0.000 0.683 219 G N 3.356 112.403 108.800 0.413 0.000 2.583 219 G HA2 0.011 3.972 3.960 0.001 0.000 0.275 219 G HA3 0.011 3.972 3.960 0.001 0.000 0.275 219 G C 1.166 176.205 174.900 0.232 0.000 1.342 219 G CA -0.362 44.884 45.100 0.243 0.000 1.030 219 G HN 0.550 nan 8.290 nan 0.000 0.520 220 R N -0.836 119.744 120.500 0.135 0.000 2.080 220 R HA -0.085 4.255 4.340 0.001 0.000 0.236 220 R C 2.642 179.023 176.300 0.135 0.000 1.137 220 R CA 2.005 58.163 56.100 0.097 0.000 0.943 220 R CB -1.020 29.322 30.300 0.070 0.000 0.846 220 R HN 0.567 nan 8.270 nan 0.000 0.431 221 G N 0.281 109.178 108.800 0.162 0.000 2.446 221 G HA2 -0.314 3.647 3.960 0.001 0.000 0.217 221 G HA3 -0.314 3.647 3.960 0.001 0.000 0.217 221 G C 1.273 176.316 174.900 0.238 0.000 1.168 221 G CA 0.663 45.866 45.100 0.171 0.000 0.771 221 G HN 0.388 nan 8.290 nan 0.000 0.551 222 F N 1.538 121.580 119.950 0.154 0.000 2.161 222 F HA -0.047 4.481 4.527 0.001 0.000 0.300 222 F C 2.504 178.456 175.800 0.253 0.000 1.089 222 F CA 1.836 59.943 58.000 0.178 0.000 1.282 222 F CB -0.201 38.895 39.000 0.161 0.000 1.010 222 F HN 0.360 nan 8.300 nan 0.000 0.485 223 E N -0.215 120.170 120.200 0.308 0.000 2.046 223 E HA -0.254 4.097 4.350 0.001 0.000 0.190 223 E C 2.117 178.552 176.600 -0.275 0.000 0.982 223 E CA 1.161 57.576 56.400 0.025 0.000 0.800 223 E CB -0.249 29.347 29.700 -0.174 0.000 0.756 223 E HN 0.425 nan 8.360 nan 0.000 0.449 224 E N 0.458 120.614 120.200 -0.073 0.000 2.160 224 E HA -0.166 4.184 4.350 0.001 0.000 0.195 224 E C 1.844 178.445 176.600 0.002 0.000 0.991 224 E CA 1.229 57.635 56.400 0.009 0.000 0.810 224 E CB -0.071 29.672 29.700 0.071 0.000 0.742 224 E HN 0.396 nan 8.360 nan 0.000 0.466 225 I N -0.639 119.911 120.570 -0.033 0.000 2.406 225 I HA -0.238 3.933 4.170 0.001 0.000 0.249 225 I C 1.988 178.057 176.117 -0.080 0.000 1.122 225 I CA 0.333 61.614 61.300 -0.032 0.000 1.431 225 I CB -0.078 37.917 38.000 -0.008 0.000 1.087 225 I HN 0.268 nan 8.210 nan 0.000 0.424 226 C N 0.078 119.257 119.300 -0.201 0.000 2.435 226 C HA -0.137 4.323 4.460 0.001 0.000 0.279 226 C C 2.741 177.708 174.990 -0.039 0.000 1.321 226 C CA 0.502 59.411 59.018 -0.181 0.000 1.752 226 C CB -1.412 26.154 27.740 -0.289 0.000 1.959 226 C HN 0.499 nan 8.230 nan 0.000 0.500 227 H N 1.001 120.074 119.070 0.006 0.000 2.333 227 H HA 0.020 4.576 4.556 0.001 0.000 0.302 227 H C 2.493 177.838 175.328 0.028 0.000 1.075 227 H CA 1.840 57.902 56.048 0.024 0.000 1.348 227 H CB -0.935 28.843 29.762 0.028 0.000 1.393 227 H HN 0.458 nan 8.280 nan 0.000 0.509 228 A N 1.053 123.965 122.820 0.154 0.000 1.933 228 A HA -0.100 4.220 4.320 0.001 0.000 0.218 228 A C 2.620 180.252 177.584 0.081 0.000 1.175 228 A CA 1.105 53.203 52.037 0.101 0.000 0.628 228 A CB -0.909 18.136 19.000 0.075 0.000 0.814 228 A HN 0.309 nan 8.150 nan 0.000 0.444 229 L N -1.137 120.122 121.223 0.060 0.000 2.201 229 L HA -0.152 4.188 4.340 0.001 0.000 0.212 229 L C 2.929 179.842 176.870 0.072 0.000 1.105 229 L CA 0.820 55.692 54.840 0.053 0.000 0.775 229 L CB -0.390 41.690 42.059 0.034 0.000 0.913 229 L HN 0.468 nan 8.230 nan 0.000 0.440 230 A N -0.348 122.522 122.820 0.084 0.000 1.878 230 A HA -0.147 4.174 4.320 0.001 0.000 0.213 230 A C 1.818 179.457 177.584 0.091 0.000 1.192 230 A CA 1.251 53.340 52.037 0.086 0.000 0.619 230 A CB -0.417 18.648 19.000 0.108 0.000 0.837 230 A HN 0.252 nan 8.150 nan 0.000 0.446 231 D N 0.395 120.851 120.400 0.093 0.000 2.127 231 D HA -0.195 4.445 4.640 0.001 0.000 0.190 231 D C 1.743 178.099 176.300 0.094 0.000 1.000 231 D CA 1.814 55.862 54.000 0.080 0.000 0.839 231 D CB -0.324 40.523 40.800 0.078 0.000 0.955 231 D HN 0.470 nan 8.370 nan 0.000 0.446 232 I N 0.564 121.203 120.570 0.116 0.000 2.194 232 I HA -0.325 3.845 4.170 0.001 0.000 0.246 232 I C 2.392 178.604 176.117 0.158 0.000 1.093 232 I CA 1.231 62.628 61.300 0.163 0.000 1.355 232 I CB -0.329 37.748 38.000 0.128 0.000 1.046 232 I HN 0.001 nan 8.210 nan 0.000 0.413 233 A N 0.842 123.730 122.820 0.112 0.000 1.902 233 A HA -0.223 4.098 4.320 0.001 0.000 0.217 233 A C 2.453 180.090 177.584 0.089 0.000 1.181 233 A CA 2.529 54.626 52.037 0.100 0.000 0.623 233 A CB -1.127 17.923 19.000 0.083 0.000 0.818 233 A HN 0.551 nan 8.150 nan 0.000 0.443 234 T N -3.147 111.453 114.554 0.075 0.000 2.770 234 T HA -0.106 4.245 4.350 0.001 0.000 0.258 234 T C 1.776 176.481 174.700 0.009 0.000 1.039 234 T CA 1.824 63.954 62.100 0.049 0.000 1.143 234 T CB -1.228 67.670 68.868 0.049 0.000 0.866 234 T HN 0.306 nan 8.240 nan 0.000 0.428 235 T N 0.850 115.397 114.554 -0.012 0.000 2.977 235 T HA -0.070 4.280 4.350 0.001 0.000 0.271 235 T C 0.343 174.834 174.700 -0.349 0.000 1.105 235 T CA 0.899 62.908 62.100 -0.151 0.000 1.116 235 T CB -0.348 68.435 68.868 -0.142 0.000 0.878 235 T HN 0.557 nan 8.240 nan 0.000 0.509 236 H N 1.241 120.314 119.070 0.004 0.000 2.917 236 H HA 0.253 4.809 4.556 0.001 0.000 0.279 236 H C 0.331 175.651 175.328 -0.014 0.000 1.211 236 H CA -0.542 55.497 56.048 -0.014 0.000 1.534 236 H CB 1.065 30.812 29.762 -0.025 0.000 1.581 236 H HN 0.095 nan 8.280 nan 0.000 0.510 237 Q N 0.835 120.672 119.800 0.062 0.000 2.436 237 Q HA -0.108 4.232 4.340 0.001 0.000 0.209 237 Q C 1.576 177.598 176.000 0.035 0.000 0.965 237 Q CA 0.564 56.393 55.803 0.043 0.000 0.910 237 Q CB 0.289 29.039 28.738 0.019 0.000 0.980 237 Q HN 0.666 nan 8.270 nan 0.000 0.491 238 D N 1.018 121.446 120.400 0.045 0.000 2.144 238 D HA -0.102 4.538 4.640 0.001 0.000 0.200 238 D C 0.876 177.143 176.300 -0.056 0.000 0.978 238 D CA 0.424 54.419 54.000 -0.009 0.000 0.833 238 D CB 0.273 41.072 40.800 0.000 0.000 0.961 238 D HN 0.355 nan 8.370 nan 0.000 0.470 239 I N -2.070 118.478 120.570 -0.036 0.000 2.822 239 I HA 0.470 4.641 4.170 0.001 0.000 0.312 239 I C -0.561 175.564 176.117 0.012 0.000 1.011 239 I CA -0.996 60.267 61.300 -0.061 0.000 1.105 239 I CB 2.019 39.958 38.000 -0.103 0.000 1.291 239 I HN -0.236 nan 8.210 nan 0.000 0.474 240 Q N 3.139 122.955 119.800 0.025 0.000 2.348 240 Q HA 0.672 5.012 4.340 0.001 0.000 0.271 240 Q C -1.467 174.592 176.000 0.099 0.000 1.067 240 Q CA -0.969 54.879 55.803 0.074 0.000 0.839 240 Q CB 2.998 31.780 28.738 0.074 0.000 1.354 240 Q HN 0.660 nan 8.270 nan 0.000 0.447 241 I N 2.129 122.779 120.570 0.133 0.000 2.439 241 I HA 0.331 4.502 4.170 0.001 0.000 0.285 241 I C -0.924 175.313 176.117 0.201 0.000 1.021 241 I CA -0.864 60.520 61.300 0.140 0.000 1.091 241 I CB 1.926 39.997 38.000 0.117 0.000 1.242 241 I HN 0.233 nan 8.210 nan 0.000 0.439 242 V N 6.719 126.756 119.914 0.205 0.000 2.347 242 V HA 0.229 4.349 4.120 0.001 0.000 0.280 242 V C -0.847 175.417 176.094 0.283 0.000 1.021 242 V CA -0.578 61.890 62.300 0.280 0.000 0.847 242 V CB 1.406 33.384 31.823 0.258 0.000 0.990 242 V HN 0.485 nan 8.190 nan 0.000 0.444 243 Y N 8.596 128.976 120.300 0.132 0.000 2.919 243 Y HA 0.456 5.007 4.550 0.001 0.000 0.341 243 Y C -2.357 173.618 175.900 0.124 0.000 1.045 243 Y CA -3.780 54.391 58.100 0.119 0.000 1.218 243 Y CB 1.381 39.890 38.460 0.082 0.000 1.137 243 Y HN 0.484 nan 8.280 nan 0.000 0.577 244 P HA 0.055 nan 4.420 nan 0.000 0.266 244 P C -0.451 176.994 177.300 0.242 0.000 1.419 244 P CA 0.682 63.959 63.100 0.294 0.000 1.112 244 P CB 1.191 33.090 31.700 0.331 0.000 1.438 245 V N 4.272 124.212 119.914 0.043 0.000 2.876 245 V HA 0.399 4.520 4.120 0.001 0.000 0.312 245 V C -1.131 174.951 176.094 -0.020 0.000 1.085 245 V CA -1.013 61.261 62.300 -0.042 0.000 0.945 245 V CB 2.386 33.932 31.823 -0.462 0.000 1.017 245 V HN 0.488 nan 8.190 nan 0.000 0.428 246 H N 5.408 124.436 119.070 -0.069 0.000 2.690 246 H HA 0.594 5.150 4.556 0.001 0.000 0.280 246 H C -0.846 174.429 175.328 -0.088 0.000 1.138 246 H CA -0.301 55.710 56.048 -0.062 0.000 1.241 246 H CB 0.610 30.352 29.762 -0.034 0.000 1.394 246 H HN 0.603 nan 8.280 nan 0.000 0.489 247 L N 4.128 125.101 121.223 -0.417 0.000 2.326 247 L HA 0.262 4.602 4.340 0.001 0.000 0.278 247 L C 0.511 177.115 176.870 -0.442 0.000 1.092 247 L CA -0.696 53.935 54.840 -0.349 0.000 0.810 247 L CB 0.694 42.614 42.059 -0.231 0.000 1.153 247 L HN 0.667 nan 8.230 nan 0.000 0.439 248 N N 3.279 121.811 118.700 -0.280 0.000 2.503 248 N HA 0.152 4.892 4.740 0.001 0.000 0.267 248 N C -1.808 173.626 175.510 -0.127 0.000 1.214 248 N CA -1.427 51.511 53.050 -0.186 0.000 0.959 248 N CB 0.984 39.419 38.487 -0.086 0.000 1.142 248 N HN 0.295 nan 8.380 nan 0.000 0.455 249 P HA -0.083 nan 4.420 nan 0.000 0.231 249 P C 0.737 178.026 177.300 -0.018 0.000 1.158 249 P CA 0.952 64.026 63.100 -0.043 0.000 0.763 249 P CB 0.215 31.903 31.700 -0.020 0.000 0.805 250 N N -1.480 117.212 118.700 -0.013 0.000 2.499 250 N HA -0.000 4.740 4.740 0.001 0.000 0.182 250 N C 0.710 176.243 175.510 0.038 0.000 1.034 250 N CA 0.732 53.792 53.050 0.016 0.000 0.882 250 N CB -0.200 38.300 38.487 0.022 0.000 1.125 250 N HN -0.035 nan 8.380 nan 0.000 0.436 251 V N 2.285 122.202 119.914 0.005 0.000 3.039 251 V HA 0.246 4.366 4.120 0.001 0.000 0.369 251 V C 1.696 177.740 176.094 -0.082 0.000 1.344 251 V CA -0.242 62.066 62.300 0.012 0.000 1.270 251 V CB -0.373 31.432 31.823 -0.031 0.000 1.284 251 V HN 0.388 nan 8.190 nan 0.000 0.518 252 R N -0.091 120.382 120.500 -0.046 0.000 2.064 252 R HA 0.189 4.529 4.340 0.001 0.000 0.210 252 R C 1.912 178.202 176.300 -0.016 0.000 1.221 252 R CA 0.440 56.498 56.100 -0.069 0.000 1.055 252 R CB -0.338 29.909 30.300 -0.088 0.000 0.946 252 R HN 0.248 nan 8.270 nan 0.000 0.459 253 E N 2.515 122.725 120.200 0.016 0.000 2.136 253 E HA -0.135 4.216 4.350 0.001 0.000 0.202 253 E C -0.760 175.897 176.600 0.096 0.000 1.019 253 E CA 2.169 58.596 56.400 0.044 0.000 0.819 253 E CB -0.914 28.814 29.700 0.048 0.000 0.739 253 E HN 0.389 nan 8.360 nan 0.000 0.458 254 P HA -0.085 nan 4.420 nan 0.000 0.226 254 P C 0.943 178.493 177.300 0.417 0.000 1.153 254 P CA 0.924 64.226 63.100 0.337 0.000 0.777 254 P CB 0.212 32.238 31.700 0.543 0.000 0.794 255 V N 0.137 120.144 119.914 0.155 0.000 3.354 255 V HA 0.017 4.137 4.120 0.001 0.000 0.258 255 V C 2.463 178.545 176.094 -0.021 0.000 1.159 255 V CA 0.961 63.251 62.300 -0.016 0.000 1.125 255 V CB -1.052 30.638 31.823 -0.223 0.000 0.774 255 V HN 0.204 nan 8.190 nan 0.000 0.464 256 N N 1.768 120.470 118.700 0.004 0.000 2.333 256 N HA -0.121 4.620 4.740 0.001 0.000 0.178 256 N C 2.107 177.621 175.510 0.006 0.000 1.018 256 N CA 1.054 54.094 53.050 -0.017 0.000 0.882 256 N CB 0.119 38.602 38.487 -0.008 0.000 0.984 256 N HN 0.603 nan 8.380 nan 0.000 0.434 257 R N 0.537 121.080 120.500 0.071 0.000 2.152 257 R HA -0.047 4.294 4.340 0.001 0.000 0.232 257 R C 1.920 178.307 176.300 0.146 0.000 1.117 257 R CA 1.173 57.349 56.100 0.128 0.000 0.981 257 R CB -0.518 29.865 30.300 0.139 0.000 0.870 257 R HN 0.269 nan 8.270 nan 0.000 0.451 258 I N 0.292 120.905 120.570 0.072 0.000 2.429 258 I HA -0.077 4.094 4.170 0.001 0.000 0.247 258 I C 1.149 177.150 176.117 -0.194 0.000 1.099 258 I CA 0.584 61.922 61.300 0.062 0.000 1.422 258 I CB 0.067 38.130 38.000 0.107 0.000 1.112 258 I HN 0.048 nan 8.210 nan 0.000 0.430 259 L N 0.506 121.609 121.223 -0.200 0.000 2.766 259 L HA 0.324 4.664 4.340 0.001 0.000 0.242 259 L C 2.127 178.846 176.870 -0.251 0.000 1.136 259 L CA 0.403 55.112 54.840 -0.218 0.000 0.933 259 L CB -0.377 41.633 42.059 -0.081 0.000 1.241 259 L HN 0.073 nan 8.230 nan 0.000 0.522 260 G N -0.041 108.597 108.800 -0.270 0.000 2.403 260 G HA2 -0.260 3.700 3.960 0.001 0.000 0.216 260 G HA3 -0.260 3.700 3.960 0.001 0.000 0.216 260 G C 1.399 176.235 174.900 -0.106 0.000 1.154 260 G CA 1.036 46.052 45.100 -0.141 0.000 0.784 260 G HN 0.647 nan 8.290 nan 0.000 0.538 261 H N -0.831 118.257 119.070 0.030 0.000 2.548 261 H HA 0.310 4.866 4.556 0.001 0.000 0.268 261 H C 0.713 176.061 175.328 0.032 0.000 0.975 261 H CA -0.031 56.034 56.048 0.028 0.000 1.195 261 H CB -0.317 29.462 29.762 0.028 0.000 1.397 261 H HN 0.065 nan 8.280 nan 0.000 0.572 262 V N 2.776 122.628 119.914 -0.104 0.000 2.149 262 V HA 0.001 4.122 4.120 0.001 0.000 0.245 262 V C 0.713 176.821 176.094 0.024 0.000 1.349 262 V CA 0.021 62.331 62.300 0.017 0.000 1.289 262 V CB -0.193 31.608 31.823 -0.037 0.000 1.401 262 V HN 0.464 nan 8.190 nan 0.000 0.501 263 K N 1.831 122.264 120.400 0.054 0.000 2.640 263 K HA -0.138 4.183 4.320 0.001 0.000 0.193 263 K C 1.434 178.072 176.600 0.063 0.000 1.036 263 K CA 0.446 56.763 56.287 0.051 0.000 0.962 263 K CB -0.072 32.462 32.500 0.056 0.000 0.791 263 K HN 0.450 nan 8.250 nan 0.000 0.491 264 N N 0.269 119.008 118.700 0.066 0.000 2.405 264 N HA -0.024 4.716 4.740 0.001 0.000 0.175 264 N C -0.438 175.130 175.510 0.096 0.000 1.051 264 N CA 0.213 53.312 53.050 0.081 0.000 0.899 264 N CB 0.636 39.169 38.487 0.076 0.000 1.000 264 N HN -0.158 nan 8.380 nan 0.000 0.451 265 V N 1.711 121.671 119.914 0.078 0.000 2.427 265 V HA 0.391 4.512 4.120 0.001 0.000 0.286 265 V C -0.462 175.676 176.094 0.074 0.000 1.034 265 V CA -0.727 61.629 62.300 0.093 0.000 0.893 265 V CB 1.590 33.460 31.823 0.078 0.000 0.982 265 V HN -0.077 nan 8.190 nan 0.000 0.452 266 I N 5.999 126.632 120.570 0.104 0.000 2.390 266 I HA 0.434 4.604 4.170 0.001 0.000 0.283 266 I C -0.519 175.604 176.117 0.009 0.000 1.016 266 I CA -0.174 61.123 61.300 -0.003 0.000 1.151 266 I CB 1.353 39.295 38.000 -0.097 0.000 1.293 266 I HN 0.358 nan 8.210 nan 0.000 0.458 267 L N 7.367 128.563 121.223 -0.046 0.000 2.289 267 L HA 0.628 4.969 4.340 0.001 0.000 0.285 267 L C 0.073 176.896 176.870 -0.078 0.000 1.049 267 L CA 0.149 54.953 54.840 -0.061 0.000 0.804 267 L CB 0.429 42.401 42.059 -0.145 0.000 1.195 267 L HN 0.401 nan 8.230 nan 0.000 0.428 268 I N -0.074 120.485 120.570 -0.018 0.000 3.457 268 I HA 0.421 4.591 4.170 0.001 0.000 0.307 268 I C -0.682 175.469 176.117 0.056 0.000 1.138 268 I CA -1.085 60.224 61.300 0.016 0.000 0.974 268 I CB 1.946 39.996 38.000 0.083 0.000 1.324 268 I HN 0.461 nan 8.210 nan 0.000 0.485 269 D N 1.636 122.091 120.400 0.091 0.000 2.354 269 D HA 0.285 4.926 4.640 0.001 0.000 0.247 269 D C -2.426 173.955 176.300 0.134 0.000 1.138 269 D CA -1.177 52.892 54.000 0.115 0.000 0.958 269 D CB 0.181 41.047 40.800 0.110 0.000 1.144 269 D HN 0.085 nan 8.370 nan 0.000 0.458 270 P HA 0.050 nan 4.420 nan 0.000 0.268 270 P C -0.127 177.233 177.300 0.099 0.000 1.204 270 P CA 0.028 63.173 63.100 0.075 0.000 0.768 270 P CB 0.610 32.323 31.700 0.021 0.000 0.842 271 Q N 1.774 121.651 119.800 0.129 0.000 2.180 271 Q HA 0.293 4.633 4.340 0.001 0.000 0.241 271 Q C 0.108 176.210 176.000 0.170 0.000 0.970 271 Q CA -0.566 55.364 55.803 0.212 0.000 0.919 271 Q CB 0.974 29.959 28.738 0.411 0.000 1.222 271 Q HN 0.467 nan 8.270 nan 0.000 0.482 272 E N 0.325 120.646 120.200 0.202 0.000 2.373 272 E HA -0.022 4.328 4.350 0.001 0.000 0.263 272 E C 0.280 177.068 176.600 0.314 0.000 1.073 272 E CA -0.181 56.345 56.400 0.209 0.000 0.894 272 E CB 0.485 30.286 29.700 0.169 0.000 1.008 272 E HN 0.459 nan 8.360 nan 0.000 0.420 273 Y N 2.194 122.609 120.300 0.190 0.000 2.102 273 Y HA -0.303 4.248 4.550 0.001 0.000 0.280 273 Y C 1.922 177.988 175.900 0.277 0.000 1.178 273 Y CA 1.862 60.114 58.100 0.254 0.000 1.146 273 Y CB -0.290 38.319 38.460 0.247 0.000 0.968 273 Y HN 0.605 nan 8.280 nan 0.000 0.504 274 L N 0.280 121.599 121.223 0.160 0.000 1.994 274 L HA -0.122 4.219 4.340 0.001 0.000 0.208 274 L C -0.709 176.219 176.870 0.097 0.000 1.071 274 L CA 2.085 56.942 54.840 0.029 0.000 0.745 274 L CB -1.548 40.539 42.059 0.046 0.000 0.892 274 L HN 0.081 nan 8.230 nan 0.000 0.431 275 P HA -0.194 nan 4.420 nan 0.000 0.217 275 P C 1.529 179.056 177.300 0.379 0.000 1.150 275 P CA 1.358 64.608 63.100 0.250 0.000 0.832 275 P CB -0.204 31.637 31.700 0.234 0.000 0.787 276 F N 0.262 120.326 119.950 0.190 0.000 2.171 276 F HA -0.166 4.361 4.527 0.001 0.000 0.300 276 F C 1.964 177.820 175.800 0.093 0.000 1.090 276 F CA 1.215 59.312 58.000 0.163 0.000 1.293 276 F CB -0.796 38.305 39.000 0.167 0.000 1.013 276 F HN -0.308 nan 8.300 nan 0.000 0.486 277 V N -1.067 118.839 119.914 -0.014 0.000 2.490 277 V HA -0.309 3.812 4.120 0.001 0.000 0.250 277 V C 2.024 178.082 176.094 -0.060 0.000 1.061 277 V CA 1.783 63.997 62.300 -0.143 0.000 1.064 277 V CB -1.145 30.530 31.823 -0.245 0.000 0.670 277 V HN 0.635 nan 8.190 nan 0.000 0.461 278 W N 0.428 121.670 121.300 -0.098 0.000 2.354 278 W HA -0.060 4.601 4.660 0.001 0.000 0.315 278 W C 1.300 177.782 176.519 -0.061 0.000 1.206 278 W CA 1.107 58.431 57.345 -0.035 0.000 1.290 278 W CB -0.105 29.343 29.460 -0.020 0.000 1.152 278 W HN 0.078 nan 8.180 nan 0.000 0.489 282 H N -0.254 118.523 119.070 -0.488 0.000 2.592 282 H HA 0.660 5.216 4.556 0.001 0.000 0.279 282 H C 0.235 175.420 175.328 -0.238 0.000 1.089 282 H CA 0.456 56.224 56.048 -0.466 0.000 1.150 282 H CB 0.706 29.966 29.762 -0.837 0.000 1.575 282 H HN 0.248 nan 8.280 nan 0.000 0.547 283 A N -0.518 122.243 122.820 -0.099 0.000 2.279 283 A HA 0.271 4.591 4.320 0.001 0.000 0.303 283 A C 0.435 178.062 177.584 0.073 0.000 1.108 283 A CA -0.587 51.444 52.037 -0.009 0.000 0.830 283 A CB 0.492 19.465 19.000 -0.044 0.000 1.106 283 A HN 0.602 nan 8.150 nan 0.000 0.493 284 W N 1.427 122.710 121.300 -0.028 0.000 2.630 284 W HA 0.477 5.137 4.660 0.001 0.000 0.275 284 W C -0.414 176.186 176.519 0.134 0.000 1.192 284 W CA 0.428 57.792 57.345 0.031 0.000 1.410 284 W CB 0.263 29.700 29.460 -0.039 0.000 1.075 284 W HN 0.472 nan 8.180 nan 0.000 0.581 285 L N 1.400 122.634 121.223 0.019 0.000 2.455 285 L HA 0.509 4.850 4.340 0.001 0.000 0.264 285 L C -1.251 175.593 176.870 -0.043 0.000 0.968 285 L CA -1.150 53.584 54.840 -0.176 0.000 0.827 285 L CB 1.734 43.636 42.059 -0.261 0.000 1.317 285 L HN -0.110 nan 8.230 nan 0.000 0.407 286 I N 5.316 125.835 120.570 -0.085 0.000 2.404 286 I HA 0.421 4.591 4.170 0.001 0.000 0.293 286 I C -0.846 175.245 176.117 -0.042 0.000 0.992 286 I CA -0.608 60.666 61.300 -0.044 0.000 1.149 286 I CB 1.717 39.691 38.000 -0.042 0.000 1.315 286 I HN 0.416 nan 8.210 nan 0.000 0.446 287 L N 5.730 126.932 121.223 -0.035 0.000 2.313 287 L HA 0.639 4.980 4.340 0.001 0.000 0.283 287 L C -0.141 176.694 176.870 -0.059 0.000 1.013 287 L CA -0.039 54.771 54.840 -0.051 0.000 0.816 287 L CB 1.929 43.948 42.059 -0.066 0.000 1.236 287 L HN 0.644 nan 8.230 nan 0.000 0.419 288 T N -0.217 114.308 114.554 -0.047 0.000 2.693 288 T HA 0.240 4.590 4.350 0.001 0.000 0.304 288 T C -1.167 173.494 174.700 -0.066 0.000 1.471 288 T CA -0.396 61.673 62.100 -0.052 0.000 0.993 288 T CB 1.558 70.417 68.868 -0.015 0.000 1.554 288 T HN 0.726 nan 8.240 nan 0.000 0.496 289 D N -0.129 120.194 120.400 -0.127 0.000 2.520 289 D HA 0.237 4.878 4.640 0.001 0.000 0.223 289 D C 0.624 176.779 176.300 -0.242 0.000 1.186 289 D CA -0.135 53.762 54.000 -0.173 0.000 0.821 289 D CB 0.018 40.684 40.800 -0.224 0.000 1.072 289 D HN 0.344 nan 8.370 nan 0.000 0.518 290 S N -0.249 115.340 115.700 -0.186 0.000 2.562 290 S HA 0.412 4.882 4.470 0.001 0.000 0.281 290 S C 1.474 176.085 174.600 0.019 0.000 1.333 290 S CA 0.223 58.384 58.200 -0.065 0.000 1.052 290 S CB 1.148 64.356 63.200 0.014 0.000 0.884 290 S HN 0.281 nan 8.310 nan 0.000 0.506 291 G N 3.457 112.301 108.800 0.073 0.000 2.411 291 G HA2 0.074 4.035 3.960 0.001 0.000 0.213 291 G HA3 0.074 4.035 3.960 0.001 0.000 0.213 291 G C 1.352 176.250 174.900 -0.003 0.000 1.166 291 G CA 0.504 45.623 45.100 0.031 0.000 0.802 291 G HN 0.875 nan 8.290 nan 0.000 0.533 292 G N 1.004 109.820 108.800 0.026 0.000 2.408 292 G HA2 -0.117 3.844 3.960 0.001 0.000 0.217 292 G HA3 -0.117 3.844 3.960 0.001 0.000 0.217 292 G C 1.738 176.677 174.900 0.065 0.000 1.150 292 G CA 0.581 45.696 45.100 0.024 0.000 0.776 292 G HN 0.415 nan 8.290 nan 0.000 0.542 293 I N 0.354 120.982 120.570 0.097 0.000 2.286 293 I HA -0.221 3.950 4.170 0.001 0.000 0.248 293 I C 2.939 179.101 176.117 0.076 0.000 1.115 293 I CA 1.047 62.421 61.300 0.124 0.000 1.392 293 I CB -0.179 37.910 38.000 0.149 0.000 1.065 293 I HN 0.253 nan 8.210 nan 0.000 0.418 294 Q N 0.375 120.205 119.800 0.050 0.000 2.226 294 Q HA -0.224 4.116 4.340 0.001 0.000 0.204 294 Q C 1.661 177.719 176.000 0.097 0.000 0.975 294 Q CA 1.308 57.146 55.803 0.059 0.000 0.866 294 Q CB -0.037 28.732 28.738 0.050 0.000 0.915 294 Q HN 0.591 nan 8.270 nan 0.000 0.440 295 E N -0.160 120.064 120.200 0.040 0.000 2.400 295 E HA -0.045 4.305 4.350 0.001 0.000 0.195 295 E C 1.223 177.892 176.600 0.116 0.000 1.012 295 E CA 0.297 56.735 56.400 0.064 0.000 0.875 295 E CB 0.403 30.019 29.700 -0.141 0.000 0.859 295 E HN 0.355 nan 8.360 nan 0.000 0.498 296 E N 0.875 121.135 120.200 0.100 0.000 2.083 296 E HA 0.080 4.431 4.350 0.001 0.000 0.193 296 E C 2.160 178.801 176.600 0.067 0.000 0.950 296 E CA 0.526 56.990 56.400 0.108 0.000 0.849 296 E CB -0.111 29.680 29.700 0.151 0.000 0.827 296 E HN 0.133 nan 8.360 nan 0.000 0.465 297 A N 2.803 125.651 122.820 0.046 0.000 1.896 297 A HA -0.186 4.134 4.320 0.001 0.000 0.220 297 A C -0.168 177.397 177.584 -0.031 0.000 1.206 297 A CA 2.155 54.187 52.037 -0.008 0.000 0.647 297 A CB -1.851 17.135 19.000 -0.023 0.000 0.828 297 A HN 0.215 nan 8.150 nan 0.000 0.455 298 P HA -0.101 nan 4.420 nan 0.000 0.219 298 P C 1.397 178.679 177.300 -0.029 0.000 1.146 298 P CA 1.688 64.764 63.100 -0.040 0.000 0.808 298 P CB -0.223 31.470 31.700 -0.012 0.000 0.779 299 S N -0.720 114.985 115.700 0.008 0.000 2.474 299 S HA 0.059 4.529 4.470 0.001 0.000 0.235 299 S C 1.533 176.123 174.600 -0.017 0.000 0.997 299 S CA 0.591 58.799 58.200 0.014 0.000 0.949 299 S CB -0.531 62.697 63.200 0.046 0.000 0.766 299 S HN 0.180 nan 8.310 nan 0.000 0.517 300 L N 0.193 121.392 121.223 -0.040 0.000 2.818 300 L HA 0.291 4.632 4.340 0.001 0.000 0.243 300 L C 1.417 178.231 176.870 -0.094 0.000 1.185 300 L CA 0.143 54.942 54.840 -0.070 0.000 0.988 300 L CB -0.310 41.699 42.059 -0.083 0.000 1.292 300 L HN 0.381 nan 8.230 nan 0.000 0.519 301 G N 0.945 109.685 108.800 -0.099 0.000 2.203 301 G HA2 -0.268 3.692 3.960 0.001 0.000 0.263 301 G HA3 -0.268 3.692 3.960 0.001 0.000 0.263 301 G C 0.177 174.973 174.900 -0.173 0.000 1.012 301 G CA 0.263 45.284 45.100 -0.131 0.000 0.749 301 G HN 0.247 nan 8.290 nan 0.000 0.512 302 K N 1.292 121.593 120.400 -0.164 0.000 2.292 302 K HA 0.365 4.686 4.320 0.001 0.000 0.270 302 K C -2.140 174.316 176.600 -0.240 0.000 1.062 302 K CA -2.052 54.115 56.287 -0.198 0.000 0.916 302 K CB 2.027 34.441 32.500 -0.144 0.000 1.166 302 K HN 0.231 nan 8.250 nan 0.000 0.458 303 P HA 0.086 nan 4.420 nan 0.000 0.269 303 P C -0.319 176.832 177.300 -0.249 0.000 1.215 303 P CA -0.304 62.577 63.100 -0.364 0.000 0.780 303 P CB 0.828 32.169 31.700 -0.598 0.000 0.898 304 V N 2.699 122.508 119.914 -0.174 0.000 2.789 304 V HA 0.373 4.493 4.120 0.001 0.000 0.311 304 V C 0.142 176.183 176.094 -0.089 0.000 1.073 304 V CA -0.747 61.486 62.300 -0.111 0.000 0.921 304 V CB 2.022 33.809 31.823 -0.060 0.000 1.009 304 V HN 0.336 nan 8.190 nan 0.000 0.426 305 L N 4.262 125.444 121.223 -0.068 0.000 2.318 305 L HA 0.583 4.923 4.340 0.001 0.000 0.277 305 L C -0.191 176.662 176.870 -0.028 0.000 1.008 305 L CA -0.502 54.311 54.840 -0.045 0.000 0.846 305 L CB 1.491 43.526 42.059 -0.039 0.000 1.220 305 L HN 0.376 nan 8.230 nan 0.000 0.423 309 D N -0.763 119.663 120.400 0.045 0.000 2.338 309 D HA -0.002 4.639 4.640 0.001 0.000 0.208 309 D C 0.503 176.826 176.300 0.039 0.000 0.997 309 D CA 0.608 54.632 54.000 0.040 0.000 0.880 309 D CB 0.390 41.215 40.800 0.042 0.000 0.980 309 D HN 0.546 nan 8.370 nan 0.000 0.509 310 T N -2.825 111.756 114.554 0.045 0.000 2.900 310 T HA 0.645 4.995 4.350 0.001 0.000 0.295 310 T C -0.519 174.211 174.700 0.049 0.000 1.044 310 T CA -0.770 61.357 62.100 0.045 0.000 0.995 310 T CB 2.464 71.361 68.868 0.049 0.000 1.072 310 T HN -0.018 nan 8.240 nan 0.000 0.473 311 T N -0.091 114.491 114.554 0.047 0.000 2.883 311 T HA 0.446 4.797 4.350 0.001 0.000 0.301 311 T C -0.116 174.613 174.700 0.049 0.000 1.158 311 T CA -0.664 61.466 62.100 0.050 0.000 1.007 311 T CB 1.900 70.797 68.868 0.049 0.000 1.186 311 T HN 0.803 nan 8.240 nan 0.000 0.499 312 E N 2.074 122.302 120.200 0.047 0.000 2.465 312 E HA 0.165 4.515 4.350 0.001 0.000 0.195 312 E C 0.246 176.878 176.600 0.053 0.000 1.028 312 E CA -0.305 56.120 56.400 0.042 0.000 0.899 312 E CB 0.160 29.878 29.700 0.029 0.000 1.032 312 E HN 0.541 nan 8.360 nan 0.000 0.468 313 R N 1.858 122.403 120.500 0.075 0.000 2.983 313 R HA 0.221 4.561 4.340 0.001 0.000 0.300 313 R C -1.880 174.512 176.300 0.153 0.000 1.367 313 R CA -1.314 54.873 56.100 0.145 0.000 1.564 313 R CB 0.885 31.257 30.300 0.121 0.000 1.314 313 R HN 0.035 nan 8.270 nan 0.000 0.622 314 P HA -0.133 nan 4.420 nan 0.000 0.221 314 P C 0.204 177.531 177.300 0.045 0.000 1.150 314 P CA 1.119 64.258 63.100 0.063 0.000 0.800 314 P CB 0.547 32.272 31.700 0.043 0.000 0.787 315 E N 1.104 121.334 120.200 0.050 0.000 2.118 315 E HA -0.134 4.217 4.350 0.001 0.000 0.195 315 E C 2.317 178.859 176.600 -0.096 0.000 0.992 315 E CA 1.635 57.999 56.400 -0.059 0.000 0.804 315 E CB -1.172 28.425 29.700 -0.172 0.000 0.741 315 E HN 0.238 nan 8.360 nan 0.000 0.458 316 A N 0.557 123.380 122.820 0.005 0.000 2.070 316 A HA -0.121 4.199 4.320 0.001 0.000 0.220 316 A C 2.338 179.923 177.584 0.003 0.000 1.159 316 A CA 1.156 53.211 52.037 0.030 0.000 0.656 316 A CB -0.350 18.775 19.000 0.207 0.000 0.800 316 A HN 0.162 nan 8.150 nan 0.000 0.453 317 V N -1.185 118.734 119.914 0.009 0.000 2.379 317 V HA -0.131 3.990 4.120 0.001 0.000 0.243 317 V C 2.628 178.710 176.094 -0.021 0.000 1.035 317 V CA 2.154 64.452 62.300 -0.004 0.000 1.035 317 V CB -1.123 30.704 31.823 0.008 0.000 0.673 317 V HN 0.525 nan 8.190 nan 0.000 0.457 318 T N 0.979 115.518 114.554 -0.024 0.000 2.759 318 T HA -0.166 4.185 4.350 0.001 0.000 0.269 318 T C 1.876 176.553 174.700 -0.039 0.000 1.042 318 T CA 1.732 63.814 62.100 -0.030 0.000 1.140 318 T CB -0.355 68.493 68.868 -0.033 0.000 0.864 318 T HN 0.533 nan 8.240 nan 0.000 0.455 319 A N 0.211 122.997 122.820 -0.056 0.000 2.167 319 A HA 0.472 4.792 4.320 0.001 0.000 0.214 319 A C 1.964 179.518 177.584 -0.049 0.000 1.151 319 A CA 0.989 52.995 52.037 -0.051 0.000 0.735 319 A CB -0.744 18.209 19.000 -0.079 0.000 0.802 319 A HN 0.775 nan 8.150 nan 0.000 0.467 320 G N -1.124 107.644 108.800 -0.053 0.000 2.143 320 G HA2 -0.311 3.649 3.960 0.001 0.000 0.248 320 G HA3 -0.311 3.649 3.960 0.001 0.000 0.248 320 G C 0.905 175.752 174.900 -0.090 0.000 0.991 320 G CA 1.421 46.482 45.100 -0.064 0.000 0.689 320 G HN 1.253 nan 8.290 nan 0.000 0.522 321 T N -3.500 111.005 114.554 -0.081 0.000 3.054 321 T HA 0.536 4.887 4.350 0.001 0.000 0.259 321 T C 0.838 175.483 174.700 -0.093 0.000 1.092 321 T CA 0.900 62.941 62.100 -0.098 0.000 1.121 321 T CB 0.849 69.679 68.868 -0.063 0.000 0.912 321 T HN 0.789 nan 8.240 nan 0.000 0.489 322 V N 0.563 120.441 119.914 -0.061 0.000 3.040 322 V HA 0.649 4.769 4.120 0.001 0.000 0.312 322 V C -0.966 175.101 176.094 -0.044 0.000 1.115 322 V CA -1.289 60.983 62.300 -0.048 0.000 0.998 322 V CB 2.460 34.282 31.823 -0.003 0.000 1.042 322 V HN 0.247 nan 8.190 nan 0.000 0.433 323 R N 2.830 123.304 120.500 -0.043 0.000 2.538 323 R HA 0.571 4.911 4.340 0.001 0.000 0.292 323 R C -1.426 174.865 176.300 -0.015 0.000 1.008 323 R CA -0.703 55.379 56.100 -0.029 0.000 0.896 323 R CB 1.869 32.145 30.300 -0.039 0.000 1.187 323 R HN 0.560 nan 8.270 nan 0.000 0.440 324 L N 4.015 125.237 121.223 -0.002 0.000 2.367 324 L HA 0.160 4.501 4.340 0.001 0.000 0.275 324 L C 1.310 178.185 176.870 0.009 0.000 1.129 324 L CA -0.131 54.713 54.840 0.007 0.000 0.839 324 L CB 1.149 43.217 42.059 0.015 0.000 1.133 324 L HN 0.577 nan 8.230 nan 0.000 0.453 325 V N -0.182 119.739 119.914 0.012 0.000 3.432 325 V HA 0.480 4.601 4.120 0.001 0.000 0.298 325 V C 0.862 176.971 176.094 0.025 0.000 1.464 325 V CA 0.312 62.622 62.300 0.017 0.000 1.046 325 V CB -0.220 31.611 31.823 0.014 0.000 0.887 325 V HN 1.034 nan 8.190 nan 0.000 0.441 326 G N 2.199 111.016 108.800 0.027 0.000 2.633 326 G HA2 -0.311 3.650 3.960 0.001 0.000 0.263 326 G HA3 -0.311 3.650 3.960 0.001 0.000 0.263 326 G C 0.629 175.554 174.900 0.041 0.000 1.310 326 G CA 0.984 46.105 45.100 0.036 0.000 0.914 326 G HN 1.443 nan 8.290 nan 0.000 0.569 327 T N -2.172 112.413 114.554 0.051 0.000 3.069 327 T HA 0.292 4.643 4.350 0.001 0.000 0.252 327 T C 0.607 175.343 174.700 0.059 0.000 1.053 327 T CA 0.889 63.025 62.100 0.060 0.000 0.964 327 T CB 0.301 69.216 68.868 0.078 0.000 1.005 327 T HN 0.676 nan 8.240 nan 0.000 0.532 328 D N 2.203 122.635 120.400 0.053 0.000 2.458 328 D HA 0.029 4.669 4.640 0.001 0.000 0.243 328 D C 1.102 177.437 176.300 0.057 0.000 1.146 328 D CA 0.133 54.165 54.000 0.054 0.000 0.877 328 D CB 1.264 42.092 40.800 0.045 0.000 1.176 328 D HN 0.289 nan 8.370 nan 0.000 0.461 329 K N 3.168 123.610 120.400 0.069 0.000 2.009 329 K HA -0.221 4.099 4.320 0.001 0.000 0.210 329 K C 1.828 178.467 176.600 0.064 0.000 1.049 329 K CA 1.342 57.676 56.287 0.078 0.000 0.929 329 K CB 0.104 32.667 32.500 0.104 0.000 0.714 329 K HN 0.482 nan 8.250 nan 0.000 0.440 330 Q N 0.040 119.872 119.800 0.055 0.000 2.020 330 Q HA -0.177 4.163 4.340 0.001 0.000 0.202 330 Q C 2.327 178.355 176.000 0.046 0.000 0.982 330 Q CA 1.657 57.489 55.803 0.047 0.000 0.838 330 Q CB -0.120 28.642 28.738 0.039 0.000 0.899 330 Q HN 0.289 nan 8.270 nan 0.000 0.423 331 R N 0.420 120.945 120.500 0.042 0.000 2.117 331 R HA -0.176 4.165 4.340 0.001 0.000 0.243 331 R C 2.060 178.384 176.300 0.039 0.000 1.143 331 R CA 1.306 57.428 56.100 0.037 0.000 0.968 331 R CB -0.156 30.164 30.300 0.034 0.000 0.863 331 R HN 0.274 nan 8.270 nan 0.000 0.444 332 I N -0.481 120.115 120.570 0.043 0.000 2.162 332 I HA -0.228 3.943 4.170 0.001 0.000 0.238 332 I C 2.257 178.405 176.117 0.053 0.000 1.076 332 I CA 0.804 62.129 61.300 0.042 0.000 1.353 332 I CB -0.310 37.715 38.000 0.041 0.000 1.063 332 I HN -0.009 nan 8.210 nan 0.000 0.408 333 V N 1.164 121.115 119.914 0.061 0.000 2.278 333 V HA -0.337 3.783 4.120 0.001 0.000 0.251 333 V C 2.395 178.536 176.094 0.077 0.000 1.062 333 V CA 2.093 64.438 62.300 0.074 0.000 1.038 333 V CB -0.808 31.059 31.823 0.073 0.000 0.646 333 V HN 0.452 nan 8.190 nan 0.000 0.447 334 E N -0.463 119.775 120.200 0.064 0.000 2.012 334 E HA -0.243 4.108 4.350 0.001 0.000 0.197 334 E C 2.378 179.017 176.600 0.065 0.000 1.007 334 E CA 1.362 57.799 56.400 0.062 0.000 0.816 334 E CB -0.286 29.443 29.700 0.048 0.000 0.762 334 E HN 0.539 nan 8.360 nan 0.000 0.451 335 E N 0.508 120.740 120.200 0.053 0.000 2.114 335 E HA -0.195 4.156 4.350 0.001 0.000 0.199 335 E C 2.284 178.926 176.600 0.070 0.000 1.008 335 E CA 1.053 57.483 56.400 0.049 0.000 0.810 335 E CB -0.139 29.579 29.700 0.029 0.000 0.739 335 E HN 0.115 nan 8.360 nan 0.000 0.456 336 V N 0.898 120.861 119.914 0.081 0.000 2.343 336 V HA -0.226 3.894 4.120 0.001 0.000 0.247 336 V C 2.371 178.543 176.094 0.130 0.000 1.051 336 V CA 2.120 64.490 62.300 0.117 0.000 1.036 336 V CB -0.882 31.006 31.823 0.109 0.000 0.654 336 V HN 0.269 nan 8.190 nan 0.000 0.451 337 T N -0.053 114.564 114.554 0.104 0.000 2.777 337 T HA -0.196 4.155 4.350 0.001 0.000 0.266 337 T C 2.001 176.764 174.700 0.104 0.000 1.040 337 T CA 1.623 63.786 62.100 0.107 0.000 1.141 337 T CB -0.264 68.693 68.868 0.148 0.000 0.868 337 T HN 0.444 nan 8.240 nan 0.000 0.444 338 R N 1.000 121.559 120.500 0.099 0.000 2.083 338 R HA 0.001 4.341 4.340 0.001 0.000 0.237 338 R C 2.200 178.570 176.300 0.117 0.000 1.137 338 R CA 1.274 57.428 56.100 0.090 0.000 0.951 338 R CB -0.514 29.828 30.300 0.069 0.000 0.851 338 R HN 0.349 nan 8.270 nan 0.000 0.434 339 L N 0.752 122.068 121.223 0.155 0.000 2.456 339 L HA -0.093 4.248 4.340 0.001 0.000 0.224 339 L C 2.073 179.153 176.870 0.350 0.000 1.148 339 L CA 0.463 55.442 54.840 0.231 0.000 0.825 339 L CB -0.095 42.085 42.059 0.200 0.000 0.937 339 L HN 0.293 nan 8.230 nan 0.000 0.450 340 L N -0.512 120.872 121.223 0.269 0.000 2.209 340 L HA -0.115 4.226 4.340 0.001 0.000 0.207 340 L C 2.576 179.472 176.870 0.044 0.000 1.094 340 L CA 0.935 55.844 54.840 0.115 0.000 0.790 340 L CB -0.201 41.800 42.059 -0.096 0.000 0.932 340 L HN 0.163 nan 8.230 nan 0.000 0.447 341 K N -0.625 119.816 120.400 0.069 0.000 2.116 341 K HA -0.102 4.219 4.320 0.001 0.000 0.203 341 K C 0.297 176.930 176.600 0.055 0.000 1.052 341 K CA 0.825 57.144 56.287 0.052 0.000 0.952 341 K CB 0.339 32.874 32.500 0.059 0.000 0.729 341 K HN 0.008 nan 8.250 nan 0.000 0.446 342 D N 0.929 121.377 120.400 0.081 0.000 2.464 342 D HA 0.007 4.647 4.640 0.001 0.000 0.243 342 D C 0.208 176.575 176.300 0.111 0.000 1.104 342 D CA -0.065 53.982 54.000 0.078 0.000 0.883 342 D CB 1.716 42.558 40.800 0.070 0.000 1.050 342 D HN 0.149 nan 8.370 nan 0.000 0.524 343 E N 3.346 123.599 120.200 0.088 0.000 2.204 343 E HA -0.154 4.197 4.350 0.001 0.000 0.194 343 E C 0.764 177.445 176.600 0.135 0.000 0.989 343 E CA 1.563 58.027 56.400 0.106 0.000 0.824 343 E CB 0.063 29.791 29.700 0.047 0.000 0.756 343 E HN 0.504 nan 8.360 nan 0.000 0.477 344 N N 0.227 118.979 118.700 0.088 0.000 2.058 344 N HA -0.176 4.564 4.740 0.001 0.000 0.191 344 N C 1.766 177.319 175.510 0.073 0.000 1.037 344 N CA 1.313 54.405 53.050 0.069 0.000 0.848 344 N CB -0.212 38.300 38.487 0.042 0.000 1.021 344 N HN 0.220 nan 8.380 nan 0.000 0.422 345 E N -0.097 120.148 120.200 0.074 0.000 2.160 345 E HA -0.247 4.104 4.350 0.001 0.000 0.195 345 E C 1.679 178.311 176.600 0.054 0.000 0.991 345 E CA 0.846 57.276 56.400 0.050 0.000 0.810 345 E CB -0.026 29.703 29.700 0.049 0.000 0.742 345 E HN 0.463 nan 8.360 nan 0.000 0.466 346 Y N 1.034 121.318 120.300 -0.026 0.000 2.163 346 Y HA -0.193 4.357 4.550 0.001 0.000 0.288 346 Y C 2.244 178.092 175.900 -0.086 0.000 1.136 346 Y CA 1.500 59.556 58.100 -0.073 0.000 1.147 346 Y CB -0.042 38.401 38.460 -0.029 0.000 0.987 346 Y HN -0.011 nan 8.280 nan 0.000 0.509 347 Q N 1.020 120.919 119.800 0.167 0.000 2.226 347 Q HA -0.048 4.292 4.340 0.001 0.000 0.204 347 Q C 1.234 177.185 176.000 -0.082 0.000 0.975 347 Q CA 0.885 56.717 55.803 0.048 0.000 0.866 347 Q CB -0.883 27.904 28.738 0.081 0.000 0.915 347 Q HN 0.522 nan 8.270 nan 0.000 0.440 351 R N 1.906 122.279 120.500 -0.211 0.000 2.275 351 R HA 0.478 4.818 4.340 0.001 0.000 0.199 351 R C 1.074 177.174 176.300 -0.334 0.000 0.989 351 R CA 0.625 56.594 56.100 -0.218 0.000 1.016 351 R CB -0.097 30.105 30.300 -0.163 0.000 0.918 351 R HN 0.574 nan 8.270 nan 0.000 0.473 352 A N 1.388 124.039 122.820 -0.282 0.000 2.520 352 A HA 0.020 4.340 4.320 0.001 0.000 0.235 352 A C -0.736 176.657 177.584 -0.319 0.000 1.065 352 A CA 0.035 51.901 52.037 -0.285 0.000 0.764 352 A CB -0.015 18.885 19.000 -0.167 0.000 1.002 352 A HN 0.297 nan 8.150 nan 0.000 0.502 353 H N 1.341 120.371 119.070 -0.067 0.000 2.580 353 H HA 0.194 4.750 4.556 0.001 0.000 0.322 353 H C 0.477 175.761 175.328 -0.074 0.000 1.082 353 H CA -0.459 55.552 56.048 -0.061 0.000 1.383 353 H CB 0.536 30.265 29.762 -0.055 0.000 1.450 353 H HN 0.687 nan 8.280 nan 0.000 0.505 354 N N 4.363 123.099 118.700 0.061 0.000 2.414 354 N HA -0.046 4.694 4.740 0.001 0.000 0.268 354 N C -1.548 173.935 175.510 -0.045 0.000 1.286 354 N CA -0.994 52.069 53.050 0.022 0.000 0.896 354 N CB 0.742 39.272 38.487 0.071 0.000 1.093 354 N HN 0.574 nan 8.380 nan 0.000 0.480 355 P HA 0.015 nan 4.420 nan 0.000 0.249 355 P C -0.088 176.999 177.300 -0.356 0.000 1.229 355 P CA 0.547 63.448 63.100 -0.330 0.000 0.788 355 P CB 0.070 31.484 31.700 -0.477 0.000 1.072 356 Y N 0.819 121.135 120.300 0.026 0.000 2.495 356 Y HA 0.488 5.038 4.550 0.001 0.000 0.293 356 Y C 1.614 177.531 175.900 0.028 0.000 1.186 356 Y CA 0.427 58.543 58.100 0.026 0.000 1.266 356 Y CB -0.182 38.295 38.460 0.029 0.000 1.101 356 Y HN 0.057 nan 8.280 nan 0.000 0.517 357 G N 0.536 109.407 108.800 0.119 0.000 2.355 357 G HA2 0.004 3.964 3.960 0.001 0.000 0.619 357 G HA3 0.004 3.964 3.960 0.001 0.000 0.619 357 G C -1.102 173.839 174.900 0.069 0.000 1.337 357 G CA -0.425 44.728 45.100 0.089 0.000 0.993 357 G HN 0.191 nan 8.290 nan 0.000 0.599 358 D N -1.469 118.963 120.400 0.053 0.000 2.593 358 D HA 0.475 5.115 4.640 0.001 0.000 0.241 358 D C 1.498 177.827 176.300 0.049 0.000 1.257 358 D CA 0.651 54.679 54.000 0.046 0.000 0.828 358 D CB 0.126 40.944 40.800 0.030 0.000 1.049 358 D HN 2.186 nan 8.370 nan 0.000 0.490 359 G N 0.562 109.396 108.800 0.058 0.000 2.155 359 G HA2 -0.296 3.665 3.960 0.001 0.000 0.257 359 G HA3 -0.296 3.665 3.960 0.001 0.000 0.257 359 G C 0.475 175.400 174.900 0.043 0.000 0.983 359 G CA 0.016 45.152 45.100 0.060 0.000 0.676 359 G HN 0.365 nan 8.290 nan 0.000 0.528 360 Q N -0.936 118.881 119.800 0.029 0.000 2.158 360 Q HA 0.596 4.937 4.340 0.001 0.000 0.306 360 Q C 1.754 177.750 176.000 -0.008 0.000 0.878 360 Q CA 0.536 56.346 55.803 0.012 0.000 1.136 360 Q CB 0.705 29.451 28.738 0.013 0.000 1.253 360 Q HN 0.634 nan 8.270 nan 0.000 0.441 361 A N -0.291 122.521 122.820 -0.012 0.000 1.872 361 A HA -0.131 4.189 4.320 0.001 0.000 0.214 361 A C 2.145 179.667 177.584 -0.102 0.000 1.187 361 A CA 1.255 53.270 52.037 -0.037 0.000 0.614 361 A CB -0.595 18.392 19.000 -0.021 0.000 0.826 361 A HN 0.519 nan 8.150 nan 0.000 0.442 362 C N -0.854 118.382 119.300 -0.107 0.000 2.398 362 C HA -0.131 4.329 4.460 0.001 0.000 0.276 362 C C 3.305 178.202 174.990 -0.155 0.000 1.222 362 C CA 1.570 60.495 59.018 -0.155 0.000 1.746 362 C CB -1.290 26.377 27.740 -0.120 0.000 2.039 362 C HN 0.695 nan 8.230 nan 0.000 0.470 363 S N 0.172 115.816 115.700 -0.094 0.000 2.359 363 S HA -0.174 4.297 4.470 0.001 0.000 0.224 363 S C 2.021 176.563 174.600 -0.097 0.000 1.035 363 S CA 1.387 59.542 58.200 -0.074 0.000 1.018 363 S CB -0.312 62.867 63.200 -0.035 0.000 0.876 363 S HN 0.644 nan 8.310 nan 0.000 0.448 364 R N 0.063 120.506 120.500 -0.096 0.000 2.189 364 R HA 0.132 4.473 4.340 0.001 0.000 0.218 364 R C 2.151 178.338 176.300 -0.187 0.000 1.074 364 R CA 1.137 57.182 56.100 -0.092 0.000 0.991 364 R CB -0.314 29.968 30.300 -0.030 0.000 0.883 364 R HN 0.495 nan 8.270 nan 0.000 0.457 365 I N 0.791 121.168 120.570 -0.321 0.000 2.206 365 I HA -0.237 3.934 4.170 0.001 0.000 0.239 365 I C 2.173 178.035 176.117 -0.426 0.000 1.078 365 I CA 1.134 62.045 61.300 -0.648 0.000 1.367 365 I CB -0.285 37.212 38.000 -0.839 0.000 1.078 365 I HN 0.088 nan 8.210 nan 0.000 0.413 366 L N 0.319 121.374 121.223 -0.280 0.000 2.079 366 L HA -0.219 4.121 4.340 0.001 0.000 0.210 366 L C 2.420 179.265 176.870 -0.041 0.000 1.081 366 L CA 1.395 56.178 54.840 -0.096 0.000 0.752 366 L CB -0.820 41.232 42.059 -0.012 0.000 0.896 366 L HN 0.275 nan 8.230 nan 0.000 0.433 367 E N 0.488 120.620 120.200 -0.114 0.000 2.274 367 E HA -0.084 4.266 4.350 0.001 0.000 0.194 367 E C 2.084 178.596 176.600 -0.147 0.000 0.996 367 E CA 1.078 57.400 56.400 -0.130 0.000 0.840 367 E CB 0.042 29.683 29.700 -0.099 0.000 0.772 367 E HN 0.381 nan 8.360 nan 0.000 0.491 368 A N -0.139 122.571 122.820 -0.183 0.000 2.021 368 A HA 0.028 4.349 4.320 0.001 0.000 0.216 368 A C 2.074 179.577 177.584 -0.134 0.000 1.163 368 A CA 0.467 52.311 52.037 -0.321 0.000 0.676 368 A CB -0.345 18.315 19.000 -0.567 0.000 0.818 368 A HN 0.283 nan 8.150 nan 0.000 0.453 369 L N -0.648 120.579 121.223 0.006 0.000 2.005 369 L HA -0.191 4.149 4.340 0.001 0.000 0.207 369 L C 2.569 179.513 176.870 0.124 0.000 1.072 369 L CA 1.744 56.674 54.840 0.150 0.000 0.744 369 L CB -0.398 41.794 42.059 0.221 0.000 0.895 369 L HN 0.306 nan 8.230 nan 0.000 0.433 370 K N -0.099 120.239 120.400 -0.102 0.000 2.026 370 K HA -0.120 4.201 4.320 0.001 0.000 0.208 370 K C 1.511 178.055 176.600 -0.094 0.000 1.048 370 K CA 1.355 57.436 56.287 -0.344 0.000 0.929 370 K CB -0.103 31.918 32.500 -0.799 0.000 0.713 370 K HN 0.250 nan 8.250 nan 0.000 0.439 371 N N 0.602 119.260 118.700 -0.069 0.000 2.322 371 N HA 0.019 4.759 4.740 0.001 0.000 0.194 371 N C -0.133 175.409 175.510 0.053 0.000 1.126 371 N CA 0.429 53.474 53.050 -0.009 0.000 0.845 371 N CB 0.475 38.946 38.487 -0.027 0.000 0.976 371 N HN 0.210 nan 8.380 nan 0.000 0.475 372 N N 0.292 119.051 118.700 0.099 0.000 2.390 372 N HA 0.043 4.784 4.740 0.001 0.000 0.259 372 N C -0.099 175.543 175.510 0.221 0.000 1.395 372 N CA -0.193 52.951 53.050 0.157 0.000 0.852 372 N CB 1.679 40.281 38.487 0.192 0.000 1.371 372 N HN 0.121 nan 8.380 nan 0.000 0.491 373 R N 1.517 122.162 120.500 0.241 0.000 2.905 373 R HA 0.251 4.591 4.340 0.001 0.000 0.273 373 R C 0.130 176.540 176.300 0.184 0.000 1.033 373 R CA 0.485 56.764 56.100 0.298 0.000 1.182 373 R CB 0.488 30.938 30.300 0.250 0.000 1.097 373 R HN 0.230 nan 8.270 nan 0.000 0.504 374 I N -2.131 118.551 120.570 0.186 0.000 3.102 374 I HA 0.266 4.436 4.170 0.001 0.000 0.310 374 I C -0.341 175.830 176.117 0.091 0.000 1.246 374 I CA -1.149 60.207 61.300 0.093 0.000 0.979 374 I CB 2.109 40.123 38.000 0.023 0.000 1.267 374 I HN 0.582 nan 8.210 nan 0.000 0.451 375 S N 3.916 119.649 115.700 0.055 0.000 2.780 375 S HA 0.140 4.611 4.470 0.001 0.000 0.339 375 S C 0.262 174.890 174.600 0.047 0.000 1.183 375 S CA -0.530 57.695 58.200 0.042 0.000 1.358 375 S CB -0.497 62.719 63.200 0.026 0.000 1.167 375 S HN 0.600 nan 8.310 nan 0.000 0.556 376 L N 0.000 121.253 121.223 0.049 0.000 2.949 376 L HA 0.000 4.340 4.340 0.001 0.000 0.249 376 L CA 0.000 54.866 54.840 0.044 0.000 0.813 376 L CB 0.000 42.072 42.059 0.021 0.000 0.961 376 L HN 0.000 nan 8.230 nan 0.000 0.502