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 1sbr_1_B DATA FIRST_RESID 9 DATA SEQUENCE RIAGFRFSLY PXTDDFISVI KSALAATDTS KVWTKTDHIS TVLRGSIDHV DATA SEQUENCE FDAAKAIYLH AANSEQHIVX NGTFSIGCPG DTQGDTYLSX XDKRVNEDAV DATA SEQUENCE RGLKAEAPCQ FALYPXNEPD YXGLIXEAVD IAKAQGTFVQ GVHYASELDG DATA SEQUENCE DAHDVFSTLE AVFRXAEQQT NHITXTVNLS ANSP 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 9 R HA 0.000 nan 4.340 nan 0.000 0.208 9 R C 0.000 176.347 176.300 0.078 0.000 0.893 9 R CA 0.000 56.129 56.100 0.048 0.000 0.921 9 R CB 0.000 30.323 30.300 0.039 0.000 0.687 10 I N 1.599 122.220 120.570 0.084 0.000 2.371 10 I HA 0.296 4.465 4.170 -0.001 0.000 0.290 10 I C 0.890 177.117 176.117 0.183 0.000 1.028 10 I CA -0.111 61.259 61.300 0.116 0.000 1.345 10 I CB 1.437 39.482 38.000 0.076 0.000 1.407 10 I HN 0.272 nan 8.210 nan 0.000 0.501 11 A N 4.949 127.913 122.820 0.240 0.000 2.302 11 A HA 0.791 5.111 4.320 -0.001 0.000 0.285 11 A C 0.228 177.992 177.584 0.300 0.000 1.105 11 A CA -0.206 52.031 52.037 0.334 0.000 0.816 11 A CB 0.651 19.889 19.000 0.396 0.000 1.067 11 A HN 0.815 nan 8.150 nan 0.000 0.489 12 G N -0.789 108.209 108.800 0.329 0.000 2.563 12 G HA2 0.587 4.547 3.960 -0.001 0.000 0.302 12 G HA3 0.587 4.547 3.960 -0.001 0.000 0.302 12 G C -1.711 173.384 174.900 0.324 0.000 1.301 12 G CA -0.305 44.974 45.100 0.298 0.000 0.965 12 G HN 0.723 nan 8.290 nan 0.000 0.480 13 F N 1.523 121.503 119.950 0.050 0.000 2.671 13 F HA 0.597 5.124 4.527 -0.000 0.000 0.332 13 F C -0.205 175.619 175.800 0.041 0.000 1.189 13 F CA -1.478 56.423 58.000 -0.164 0.000 0.988 13 F CB 1.895 40.628 39.000 -0.445 0.000 1.258 13 F HN 0.444 nan 8.300 nan 0.000 0.471 14 R N 7.341 127.735 120.500 -0.177 0.000 2.229 14 R HA 0.632 4.971 4.340 -0.001 0.000 0.332 14 R C -1.611 174.387 176.300 -0.502 0.000 0.989 14 R CA -0.319 55.632 56.100 -0.249 0.000 0.842 14 R CB 0.611 30.848 30.300 -0.105 0.000 1.119 14 R HN 0.599 nan 8.270 nan 0.000 0.456 15 F N -0.038 119.443 119.950 -0.783 0.000 2.664 15 F HA 0.707 5.234 4.527 -0.000 0.000 0.317 15 F C -1.319 174.206 175.800 -0.458 0.000 1.108 15 F CA -1.038 56.495 58.000 -0.779 0.000 0.957 15 F CB 1.897 40.137 39.000 -1.267 0.000 1.365 15 F HN 0.199 nan 8.300 nan 0.000 0.475 16 S N 1.421 116.881 115.700 -0.401 0.000 2.536 16 S HA 0.695 5.165 4.470 -0.001 0.000 0.287 16 S C -1.109 173.141 174.600 -0.584 0.000 1.101 16 S CA -0.706 57.125 58.200 -0.615 0.000 0.950 16 S CB 1.762 64.546 63.200 -0.693 0.000 1.056 16 S HN 0.623 nan 8.310 nan 0.000 0.481 17 L N 2.819 123.735 121.223 -0.512 0.000 2.309 17 L HA 0.525 4.865 4.340 -0.001 0.000 0.282 17 L C -1.326 175.251 176.870 -0.488 0.000 1.036 17 L CA -0.581 54.049 54.840 -0.351 0.000 0.806 17 L CB 0.870 42.895 42.059 -0.058 0.000 1.220 17 L HN 0.713 nan 8.230 nan 0.000 0.429 18 Y N 3.127 123.430 120.300 0.005 0.000 2.686 18 Y HA 0.332 4.881 4.550 -0.001 0.000 0.331 18 Y C -2.194 173.666 175.900 -0.065 0.000 0.996 18 Y CA -2.230 55.842 58.100 -0.047 0.000 1.293 18 Y CB 0.887 39.306 38.460 -0.069 0.000 1.092 18 Y HN 0.430 nan 8.280 nan 0.000 0.524 22 D N 1.319 121.832 120.400 0.188 0.000 2.221 22 D HA -0.019 4.621 4.640 -0.001 0.000 0.204 22 D C 1.091 177.498 176.300 0.177 0.000 0.982 22 D CA 1.107 55.244 54.000 0.228 0.000 0.857 22 D CB 0.043 40.914 40.800 0.118 0.000 0.934 22 D HN 0.618 nan 8.370 nan 0.000 0.475 23 D N -0.636 119.828 120.400 0.108 0.000 2.400 23 D HA -0.028 4.612 4.640 -0.001 0.000 0.243 23 D C 1.257 177.564 176.300 0.011 0.000 1.184 23 D CA -0.247 53.758 54.000 0.009 0.000 0.853 23 D CB -0.587 40.220 40.800 0.012 0.000 0.944 23 D HN 0.234 nan 8.370 nan 0.000 0.501 24 F N -0.701 119.254 119.950 0.007 0.000 2.102 24 F HA -0.129 4.398 4.527 -0.001 0.000 0.298 24 F C 1.875 177.672 175.800 -0.005 0.000 1.105 24 F CA 0.724 58.728 58.000 0.006 0.000 1.239 24 F CB -0.687 38.324 39.000 0.019 0.000 0.991 24 F HN -0.066 nan 8.300 nan 0.000 0.474 25 I N 1.705 121.919 120.570 -0.593 0.000 2.151 25 I HA -0.315 3.855 4.170 -0.001 0.000 0.243 25 I C 2.825 178.849 176.117 -0.155 0.000 1.080 25 I CA 2.098 63.185 61.300 -0.356 0.000 1.339 25 I CB -1.320 36.401 38.000 -0.465 0.000 1.039 25 I HN 0.515 nan 8.210 nan 0.000 0.409 26 S N 0.751 116.365 115.700 -0.144 0.000 2.371 26 S HA -0.078 4.392 4.470 -0.001 0.000 0.224 26 S C 2.059 176.633 174.600 -0.043 0.000 1.029 26 S CA 0.949 59.099 58.200 -0.084 0.000 0.978 26 S CB -0.891 62.264 63.200 -0.076 0.000 0.833 26 S HN 0.227 nan 8.310 nan 0.000 0.466 27 V N 2.436 122.340 119.914 -0.016 0.000 2.255 27 V HA -0.183 3.937 4.120 -0.001 0.000 0.247 27 V C 2.509 178.608 176.094 0.009 0.000 1.051 27 V CA 2.127 64.432 62.300 0.009 0.000 1.018 27 V CB -0.923 30.923 31.823 0.039 0.000 0.641 27 V HN 0.461 nan 8.190 nan 0.000 0.445 28 I N -0.152 120.429 120.570 0.018 0.000 2.091 28 I HA -0.327 3.843 4.170 -0.001 0.000 0.239 28 I C 2.581 178.689 176.117 -0.015 0.000 1.061 28 I CA 2.224 63.528 61.300 0.006 0.000 1.317 28 I CB -0.449 37.557 38.000 0.009 0.000 1.031 28 I HN 0.211 nan 8.210 nan 0.000 0.401 29 K N 0.165 120.545 120.400 -0.033 0.000 2.103 29 K HA -0.208 4.112 4.320 -0.001 0.000 0.207 29 K C 2.314 178.886 176.600 -0.046 0.000 1.048 29 K CA 1.802 58.061 56.287 -0.047 0.000 0.930 29 K CB -0.156 32.308 32.500 -0.059 0.000 0.716 29 K HN 0.196 nan 8.250 nan 0.000 0.444 30 S N -0.789 114.886 115.700 -0.042 0.000 2.406 30 S HA 0.048 4.517 4.470 -0.001 0.000 0.224 30 S C 1.902 176.467 174.600 -0.059 0.000 1.030 30 S CA 0.771 58.939 58.200 -0.054 0.000 0.958 30 S CB -0.233 62.939 63.200 -0.046 0.000 0.811 30 S HN 0.424 nan 8.310 nan 0.000 0.489 31 A N 1.969 124.779 122.820 -0.015 0.000 1.883 31 A HA 0.003 4.322 4.320 -0.001 0.000 0.217 31 A C 2.168 179.759 177.584 0.012 0.000 1.186 31 A CA 1.590 53.642 52.037 0.025 0.000 0.624 31 A CB -0.961 18.080 19.000 0.069 0.000 0.822 31 A HN 0.574 nan 8.150 nan 0.000 0.444 32 L N -0.930 120.302 121.223 0.015 0.000 2.042 32 L HA -0.218 4.122 4.340 -0.001 0.000 0.210 32 L C 3.060 179.907 176.870 -0.038 0.000 1.076 32 L CA 1.261 56.110 54.840 0.016 0.000 0.749 32 L CB -0.555 41.505 42.059 0.002 0.000 0.893 32 L HN 0.450 nan 8.230 nan 0.000 0.432 33 A N -0.325 122.453 122.820 -0.070 0.000 1.968 33 A HA 0.001 4.321 4.320 -0.001 0.000 0.217 33 A C 2.476 179.976 177.584 -0.140 0.000 1.169 33 A CA 1.296 53.278 52.037 -0.091 0.000 0.638 33 A CB -0.503 18.446 19.000 -0.085 0.000 0.812 33 A HN 0.382 nan 8.150 nan 0.000 0.446 34 A N -0.765 121.922 122.820 -0.222 0.000 2.014 34 A HA 0.116 4.435 4.320 -0.001 0.000 0.218 34 A C 1.435 178.771 177.584 -0.414 0.000 1.163 34 A CA 1.333 53.112 52.037 -0.430 0.000 0.652 34 A CB -0.807 17.736 19.000 -0.761 0.000 0.808 34 A HN 0.348 nan 8.150 nan 0.000 0.449 35 T N 1.322 115.762 114.554 -0.189 0.000 2.918 35 T HA 0.191 4.541 4.350 -0.001 0.000 0.302 35 T C -0.176 174.513 174.700 -0.019 0.000 1.045 35 T CA -0.115 61.995 62.100 0.017 0.000 1.114 35 T CB 0.700 69.616 68.868 0.081 0.000 0.965 35 T HN 0.308 nan 8.240 nan 0.000 0.540 36 D N 2.216 122.618 120.400 0.004 0.000 2.359 36 D HA 0.051 4.690 4.640 -0.001 0.000 0.250 36 D C 1.083 177.350 176.300 -0.055 0.000 1.264 36 D CA -0.123 53.854 54.000 -0.037 0.000 0.911 36 D CB 0.429 41.209 40.800 -0.033 0.000 1.056 36 D HN 0.605 nan 8.370 nan 0.000 0.499 37 T N -0.565 113.946 114.554 -0.072 0.000 3.176 37 T HA 0.020 4.369 4.350 -0.001 0.000 0.263 37 T C 1.540 176.156 174.700 -0.140 0.000 1.021 37 T CA 0.103 62.156 62.100 -0.077 0.000 0.905 37 T CB -0.193 68.643 68.868 -0.053 0.000 1.057 37 T HN 0.199 nan 8.240 nan 0.000 0.558 38 S N 1.210 116.796 115.700 -0.191 0.000 2.474 38 S HA 0.062 4.531 4.470 -0.001 0.000 0.235 38 S C 1.617 175.886 174.600 -0.551 0.000 0.997 38 S CA 0.054 58.079 58.200 -0.292 0.000 0.949 38 S CB -0.266 62.786 63.200 -0.248 0.000 0.766 38 S HN 0.238 nan 8.310 nan 0.000 0.517 39 K N 1.489 121.594 120.400 -0.491 0.000 2.358 39 K HA 0.331 4.651 4.320 -0.001 0.000 0.197 39 K C 0.302 176.806 176.600 -0.159 0.000 1.025 39 K CA 0.097 55.990 56.287 -0.657 0.000 1.104 39 K CB 0.781 32.729 32.500 -0.920 0.000 0.855 39 K HN 0.558 nan 8.250 nan 0.000 0.531 40 V N -3.192 116.694 119.914 -0.047 0.000 2.876 40 V HA 0.518 4.637 4.120 -0.001 0.000 0.312 40 V C -1.135 175.095 176.094 0.226 0.000 1.085 40 V CA -1.510 60.904 62.300 0.191 0.000 0.945 40 V CB 2.081 34.013 31.823 0.183 0.000 1.017 40 V HN 0.215 nan 8.190 nan 0.000 0.428 41 W N 4.065 125.453 121.300 0.147 0.000 2.311 41 W HA 0.647 5.307 4.660 -0.001 0.000 0.310 41 W C 0.344 176.917 176.519 0.090 0.000 1.274 41 W CA 0.671 58.084 57.345 0.114 0.000 1.215 41 W CB 1.080 30.617 29.460 0.128 0.000 1.227 41 W HN 1.069 nan 8.180 nan 0.000 0.523 42 T N 3.583 117.804 114.554 -0.555 0.000 2.887 42 T HA 0.543 4.892 4.350 -0.001 0.000 0.288 42 T C -1.220 172.946 174.700 -0.890 0.000 1.021 42 T CA -1.129 60.678 62.100 -0.487 0.000 1.000 42 T CB 1.874 70.620 68.868 -0.204 0.000 1.034 42 T HN 0.552 nan 8.240 nan 0.000 0.467 43 K N 2.065 122.120 120.400 -0.574 0.000 2.652 43 K HA 0.428 4.748 4.320 -0.001 0.000 0.249 43 K C -1.089 175.374 176.600 -0.228 0.000 0.986 43 K CA -0.441 55.585 56.287 -0.434 0.000 0.867 43 K CB 1.604 33.871 32.500 -0.388 0.000 1.201 43 K HN 0.761 nan 8.250 nan 0.000 0.450 44 T N 3.397 117.830 114.554 -0.201 0.000 2.856 44 T HA 0.244 4.594 4.350 -0.001 0.000 0.292 44 T C -0.497 174.138 174.700 -0.108 0.000 0.980 44 T CA -0.245 61.752 62.100 -0.172 0.000 1.091 44 T CB 0.931 69.707 68.868 -0.154 0.000 0.936 44 T HN 0.756 nan 8.240 nan 0.000 0.503 45 D N -0.659 119.691 120.400 -0.083 0.000 2.758 45 D HA 0.212 4.851 4.640 -0.001 0.000 0.279 45 D C 0.971 177.311 176.300 0.068 0.000 1.111 45 D CA -0.826 53.183 54.000 0.014 0.000 1.109 45 D CB 0.209 41.049 40.800 0.067 0.000 1.428 45 D HN 0.689 nan 8.370 nan 0.000 0.586 46 H N -1.532 117.504 119.070 -0.057 0.000 2.489 46 H HA 0.122 4.678 4.556 -0.001 0.000 0.293 46 H C 1.153 176.456 175.328 -0.041 0.000 1.066 46 H CA 0.996 57.022 56.048 -0.038 0.000 1.305 46 H CB -0.137 29.615 29.762 -0.017 0.000 1.386 46 H HN 0.253 nan 8.280 nan 0.000 0.551 47 I N 0.228 120.648 120.570 -0.250 0.000 3.339 47 I HA 0.078 4.247 4.170 -0.001 0.000 0.285 47 I C 0.371 176.361 176.117 -0.213 0.000 1.201 47 I CA 0.348 61.487 61.300 -0.269 0.000 1.434 47 I CB 0.714 38.517 38.000 -0.329 0.000 1.152 47 I HN 0.412 nan 8.210 nan 0.000 0.443 48 S N -1.529 114.033 115.700 -0.230 0.000 2.595 48 S HA 0.497 4.966 4.470 -0.001 0.000 0.270 48 S C -0.639 173.725 174.600 -0.393 0.000 1.145 48 S CA -0.775 57.213 58.200 -0.354 0.000 0.825 48 S CB 1.711 64.728 63.200 -0.305 0.000 1.107 48 S HN -0.101 nan 8.310 nan 0.000 0.461 49 T N 1.124 115.275 114.554 -0.672 0.000 2.885 49 T HA 0.739 5.088 4.350 -0.001 0.000 0.285 49 T C -1.104 173.318 174.700 -0.464 0.000 1.019 49 T CA -0.590 61.153 62.100 -0.596 0.000 1.010 49 T CB 1.602 69.987 68.868 -0.804 0.000 1.022 49 T HN 0.984 nan 8.240 nan 0.000 0.466 50 V N 4.506 124.330 119.914 -0.149 0.000 2.540 50 V HA 0.637 4.757 4.120 -0.001 0.000 0.302 50 V C -1.293 174.918 176.094 0.195 0.000 1.035 50 V CA -0.877 61.457 62.300 0.057 0.000 0.873 50 V CB 1.189 33.093 31.823 0.135 0.000 0.992 50 V HN 0.726 nan 8.190 nan 0.000 0.428 51 L N 7.044 128.449 121.223 0.305 0.000 2.317 51 L HA 0.711 5.050 4.340 -0.001 0.000 0.281 51 L C -0.146 176.947 176.870 0.371 0.000 1.024 51 L CA -0.693 54.345 54.840 0.331 0.000 0.810 51 L CB 1.813 44.070 42.059 0.329 0.000 1.240 51 L HN 0.560 nan 8.230 nan 0.000 0.427 52 R N 1.425 122.186 120.500 0.435 0.000 2.628 52 R HA 0.818 5.157 4.340 -0.001 0.000 0.288 52 R C -0.242 176.266 176.300 0.346 0.000 0.980 52 R CA -0.479 55.840 56.100 0.365 0.000 0.891 52 R CB 2.381 32.863 30.300 0.304 0.000 1.188 52 R HN 0.878 nan 8.270 nan 0.000 0.450 53 G N 0.348 109.325 108.800 0.294 0.000 2.441 53 G HA2 0.080 4.040 3.960 -0.001 0.000 0.225 53 G HA3 0.080 4.040 3.960 -0.001 0.000 0.225 53 G C -1.123 173.931 174.900 0.256 0.000 1.200 53 G CA -0.355 44.928 45.100 0.303 0.000 0.947 53 G HN 0.582 nan 8.290 nan 0.000 0.484 54 S N -0.546 115.302 115.700 0.247 0.000 2.603 54 S HA 0.488 4.958 4.470 -0.001 0.000 0.268 54 S C 1.541 176.257 174.600 0.194 0.000 1.317 54 S CA 0.021 58.305 58.200 0.139 0.000 1.012 54 S CB 1.162 64.342 63.200 -0.034 0.000 0.926 54 S HN 0.606 nan 8.310 nan 0.000 0.539 55 I N 0.924 121.614 120.570 0.200 0.000 2.151 55 I HA -0.215 3.954 4.170 -0.001 0.000 0.243 55 I C 2.132 178.423 176.117 0.290 0.000 1.080 55 I CA 1.652 63.140 61.300 0.314 0.000 1.339 55 I CB -0.428 37.737 38.000 0.275 0.000 1.039 55 I HN 0.687 nan 8.210 nan 0.000 0.409 56 D N -0.098 120.374 120.400 0.119 0.000 2.104 56 D HA -0.217 4.423 4.640 -0.001 0.000 0.194 56 D C 2.072 178.503 176.300 0.218 0.000 0.994 56 D CA 1.738 55.793 54.000 0.092 0.000 0.830 56 D CB -0.376 40.396 40.800 -0.047 0.000 0.959 56 D HN 0.564 nan 8.370 nan 0.000 0.452 57 H N -0.370 118.799 119.070 0.166 0.000 2.363 57 H HA -0.011 4.545 4.556 -0.001 0.000 0.301 57 H C 2.363 177.774 175.328 0.139 0.000 1.074 57 H CA 0.341 56.477 56.048 0.147 0.000 1.354 57 H CB 0.337 30.205 29.762 0.177 0.000 1.397 57 H HN -0.081 nan 8.280 nan 0.000 0.516 58 V N 0.704 120.800 119.914 0.303 0.000 2.255 58 V HA -0.274 3.846 4.120 -0.001 0.000 0.247 58 V C 1.992 178.119 176.094 0.055 0.000 1.051 58 V CA 1.855 64.267 62.300 0.187 0.000 1.018 58 V CB -0.600 31.341 31.823 0.197 0.000 0.641 58 V HN 0.287 nan 8.190 nan 0.000 0.445 59 F N 0.605 120.582 119.950 0.046 0.000 2.134 59 F HA -0.176 4.351 4.527 -0.000 0.000 0.299 59 F C 2.294 178.054 175.800 -0.066 0.000 1.097 59 F CA 2.062 60.029 58.000 -0.055 0.000 1.264 59 F CB -0.542 38.365 39.000 -0.155 0.000 1.001 59 F HN 0.263 nan 8.300 nan 0.000 0.479 60 D N 0.015 120.504 120.400 0.148 0.000 2.116 60 D HA -0.220 4.419 4.640 -0.001 0.000 0.193 60 D C 2.152 178.437 176.300 -0.025 0.000 0.998 60 D CA 1.563 55.594 54.000 0.052 0.000 0.836 60 D CB -0.181 40.692 40.800 0.121 0.000 0.951 60 D HN 0.175 nan 8.370 nan 0.000 0.449 61 A N 0.263 123.087 122.820 0.007 0.000 1.929 61 A HA 0.190 4.509 4.320 -0.001 0.000 0.216 61 A C 2.380 179.905 177.584 -0.097 0.000 1.176 61 A CA 1.783 53.808 52.037 -0.020 0.000 0.628 61 A CB -1.041 17.977 19.000 0.030 0.000 0.816 61 A HN 0.331 nan 8.150 nan 0.000 0.444 62 A N 0.162 122.895 122.820 -0.145 0.000 1.873 62 A HA -0.253 4.067 4.320 -0.001 0.000 0.218 62 A C 2.155 179.518 177.584 -0.370 0.000 1.193 62 A CA 2.226 54.119 52.037 -0.240 0.000 0.629 62 A CB -0.577 18.220 19.000 -0.338 0.000 0.826 62 A HN 0.533 nan 8.150 nan 0.000 0.447 63 K N -0.602 119.408 120.400 -0.650 0.000 2.057 63 K HA -0.104 4.215 4.320 -0.001 0.000 0.207 63 K C 2.228 178.501 176.600 -0.545 0.000 1.049 63 K CA 1.227 56.819 56.287 -1.159 0.000 0.931 63 K CB -0.354 31.546 32.500 -1.000 0.000 0.714 63 K HN 0.401 nan 8.250 nan 0.000 0.440 64 A N 1.465 124.093 122.820 -0.319 0.000 1.851 64 A HA -0.194 4.126 4.320 -0.001 0.000 0.216 64 A C 2.108 179.629 177.584 -0.105 0.000 1.195 64 A CA 1.864 53.778 52.037 -0.204 0.000 0.622 64 A CB -0.792 18.168 19.000 -0.067 0.000 0.831 64 A HN 0.343 nan 8.150 nan 0.000 0.444 65 I N -1.926 118.642 120.570 -0.004 0.000 2.194 65 I HA -0.325 3.844 4.170 -0.001 0.000 0.246 65 I C 2.463 178.617 176.117 0.060 0.000 1.093 65 I CA 2.062 63.411 61.300 0.080 0.000 1.355 65 I CB -0.405 37.621 38.000 0.043 0.000 1.046 65 I HN 0.575 nan 8.210 nan 0.000 0.413 66 Y N 1.078 121.309 120.300 -0.115 0.000 2.181 66 Y HA -0.209 4.341 4.550 -0.001 0.000 0.288 66 Y C 2.247 178.115 175.900 -0.053 0.000 1.146 66 Y CA 1.612 59.688 58.100 -0.041 0.000 1.164 66 Y CB -0.136 38.322 38.460 -0.003 0.000 0.982 66 Y HN 0.020 nan 8.280 nan 0.000 0.515 67 L N -1.034 120.110 121.223 -0.132 0.000 2.109 67 L HA -0.199 4.140 4.340 -0.001 0.000 0.207 67 L C 2.270 179.002 176.870 -0.230 0.000 1.086 67 L CA 1.447 56.164 54.840 -0.205 0.000 0.760 67 L CB -0.606 41.314 42.059 -0.231 0.000 0.910 67 L HN 0.303 nan 8.230 nan 0.000 0.437 68 H N -0.638 118.386 119.070 -0.076 0.000 2.293 68 H HA -0.152 4.403 4.556 -0.001 0.000 0.300 68 H C 2.340 177.621 175.328 -0.078 0.000 1.082 68 H CA 1.316 57.328 56.048 -0.059 0.000 1.308 68 H CB -0.124 29.615 29.762 -0.039 0.000 1.375 68 H HN 0.363 nan 8.280 nan 0.000 0.495 69 A N 1.244 124.074 122.820 0.018 0.000 1.884 69 A HA -0.275 4.044 4.320 -0.001 0.000 0.219 69 A C 2.560 180.077 177.584 -0.111 0.000 1.197 69 A CA 2.064 54.071 52.037 -0.049 0.000 0.637 69 A CB -1.356 17.602 19.000 -0.070 0.000 0.827 69 A HN 0.514 nan 8.150 nan 0.000 0.450 70 A N -0.361 122.310 122.820 -0.247 0.000 1.978 70 A HA -0.200 4.120 4.320 -0.001 0.000 0.220 70 A C 1.874 179.410 177.584 -0.080 0.000 1.170 70 A CA 1.623 53.529 52.037 -0.218 0.000 0.636 70 A CB -0.681 18.112 19.000 -0.345 0.000 0.810 70 A HN 0.683 nan 8.150 nan 0.000 0.448 71 N N 0.097 118.764 118.700 -0.055 0.000 2.467 71 N HA -0.084 4.656 4.740 -0.001 0.000 0.184 71 N C 1.715 177.232 175.510 0.012 0.000 1.106 71 N CA 0.895 53.941 53.050 -0.007 0.000 0.892 71 N CB -0.015 38.476 38.487 0.006 0.000 0.969 71 N HN 0.650 nan 8.380 nan 0.000 0.454 72 S N 0.926 116.631 115.700 0.009 0.000 2.465 72 S HA -0.181 4.289 4.470 -0.001 0.000 0.241 72 S C 1.219 175.830 174.600 0.018 0.000 1.000 72 S CA 2.068 60.276 58.200 0.014 0.000 0.964 72 S CB -0.314 62.894 63.200 0.013 0.000 0.763 72 S HN 0.480 nan 8.310 nan 0.000 0.512 73 E N -1.911 118.299 120.200 0.018 0.000 4.071 73 E HA -0.223 4.127 4.350 -0.001 0.000 0.355 73 E C 0.303 176.932 176.600 0.048 0.000 0.653 73 E CA 1.422 57.840 56.400 0.029 0.000 1.298 73 E CB -2.545 27.171 29.700 0.027 0.000 1.712 73 E HN 0.836 nan 8.360 nan 0.000 0.416 74 Q N -0.128 119.702 119.800 0.049 0.000 2.368 74 Q HA 0.454 4.793 4.340 -0.001 0.000 0.237 74 Q C 0.274 176.343 176.000 0.116 0.000 0.987 74 Q CA -0.098 55.751 55.803 0.076 0.000 0.896 74 Q CB 0.614 29.391 28.738 0.065 0.000 1.241 74 Q HN 0.701 nan 8.270 nan 0.000 0.485 75 H N 1.527 120.621 119.070 0.040 0.000 3.086 75 H HA 0.304 4.859 4.556 -0.001 0.000 0.265 75 H C -0.820 174.546 175.328 0.064 0.000 1.092 75 H CA -0.441 55.636 56.048 0.047 0.000 1.487 75 H CB -0.700 29.090 29.762 0.048 0.000 1.514 75 H HN 0.440 nan 8.280 nan 0.000 0.497 76 I N 3.551 124.039 120.570 -0.137 0.000 2.693 76 I HA 0.644 4.814 4.170 -0.001 0.000 0.303 76 I C -1.123 174.919 176.117 -0.125 0.000 1.025 76 I CA -0.829 60.381 61.300 -0.150 0.000 1.086 76 I CB 1.752 39.714 38.000 -0.063 0.000 1.268 76 I HN 0.312 nan 8.210 nan 0.000 0.440 80 G N 0.495 109.363 108.800 0.113 0.000 2.548 80 G HA2 0.555 4.514 3.960 -0.001 0.000 0.301 80 G HA3 0.555 4.514 3.960 -0.001 0.000 0.301 80 G C -1.711 173.244 174.900 0.093 0.000 1.349 80 G CA -0.410 44.651 45.100 -0.066 0.000 0.792 80 G HN 0.296 nan 8.290 nan 0.000 0.481 81 T N 0.826 115.381 114.554 0.001 0.000 2.840 81 T HA 0.542 4.892 4.350 -0.001 0.000 0.287 81 T C -1.026 173.807 174.700 0.221 0.000 0.991 81 T CA -0.096 62.106 62.100 0.170 0.000 0.964 81 T CB 0.874 69.834 68.868 0.153 0.000 0.954 81 T HN 0.289 nan 8.240 nan 0.000 0.438 82 F N 1.933 122.079 119.950 0.326 0.000 2.384 82 F HA 0.589 5.116 4.527 -0.000 0.000 0.338 82 F C 1.050 177.024 175.800 0.289 0.000 1.103 82 F CA -0.142 57.923 58.000 0.107 0.000 1.157 82 F CB 1.407 40.114 39.000 -0.487 0.000 1.167 82 F HN 0.413 nan 8.300 nan 0.000 0.529 83 S N 4.307 120.327 115.700 0.534 0.000 2.540 83 S HA 0.771 5.240 4.470 -0.001 0.000 0.275 83 S C -1.417 173.555 174.600 0.620 0.000 1.123 83 S CA -0.556 57.988 58.200 0.573 0.000 0.907 83 S CB 1.169 64.612 63.200 0.404 0.000 1.081 83 S HN 0.605 nan 8.310 nan 0.000 0.476 84 I N 2.950 123.857 120.570 0.562 0.000 2.752 84 I HA 0.608 4.777 4.170 -0.001 0.000 0.295 84 I C 0.556 176.839 176.117 0.278 0.000 1.219 84 I CA 0.458 61.981 61.300 0.372 0.000 1.030 84 I CB 1.733 39.928 38.000 0.326 0.000 1.259 84 I HN 1.002 nan 8.210 nan 0.000 0.423 85 G N 4.507 113.383 108.800 0.126 0.000 2.157 85 G HA2 -0.260 3.700 3.960 -0.001 0.000 0.248 85 G HA3 -0.260 3.700 3.960 -0.001 0.000 0.248 85 G C 0.337 175.124 174.900 -0.188 0.000 0.979 85 G CA -0.067 45.050 45.100 0.030 0.000 0.650 85 G HN 1.229 nan 8.290 nan 0.000 0.529 86 C N 0.268 119.273 119.300 -0.491 0.000 2.538 86 C HA 0.509 4.968 4.460 -0.001 0.000 0.408 86 C C -0.943 173.836 174.990 -0.352 0.000 1.421 86 C CA -1.751 56.716 59.018 -0.918 0.000 1.642 86 C CB -0.222 27.168 27.740 -0.584 0.000 2.553 86 C HN 0.387 nan 8.230 nan 0.000 0.604 87 P HA 0.444 nan 4.420 nan 0.000 0.268 87 P C 1.048 178.296 177.300 -0.086 0.000 1.205 87 P CA 2.288 65.323 63.100 -0.108 0.000 0.771 87 P CB 0.324 31.991 31.700 -0.054 0.000 0.858 88 G N 2.516 111.282 108.800 -0.058 0.000 2.523 88 G HA2 -0.246 3.714 3.960 -0.001 0.000 0.271 88 G HA3 -0.246 3.714 3.960 -0.001 0.000 0.271 88 G C -0.447 174.420 174.900 -0.055 0.000 1.146 88 G CA 0.508 45.579 45.100 -0.048 0.000 0.961 88 G HN 0.885 nan 8.290 nan 0.000 0.549 89 D N -0.814 119.553 120.400 -0.055 0.000 4.847 89 D HA 0.174 4.813 4.640 -0.001 0.000 0.237 89 D C 0.293 176.559 176.300 -0.057 0.000 1.164 89 D CA 2.445 56.411 54.000 -0.056 0.000 1.196 89 D CB -1.177 39.588 40.800 -0.059 0.000 0.717 89 D HN 1.639 nan 8.370 nan 0.000 0.348 90 T N 3.076 117.589 114.554 -0.068 0.000 2.923 90 T HA -0.139 4.211 4.350 -0.001 0.000 0.309 90 T C 1.076 175.727 174.700 -0.082 0.000 1.059 90 T CA 0.692 62.745 62.100 -0.079 0.000 1.133 90 T CB 0.723 69.528 68.868 -0.106 0.000 1.053 90 T HN 0.442 nan 8.240 nan 0.000 0.530 91 Q N 2.352 122.111 119.800 -0.069 0.000 2.482 91 Q HA 0.116 4.456 4.340 -0.001 0.000 0.209 91 Q C 0.961 176.913 176.000 -0.079 0.000 0.961 91 Q CA 0.638 56.405 55.803 -0.059 0.000 0.945 91 Q CB 0.280 28.993 28.738 -0.042 0.000 1.012 91 Q HN 0.867 nan 8.270 nan 0.000 0.515 92 G N 0.645 109.373 108.800 -0.120 0.000 4.079 92 G HA2 0.164 4.124 3.960 -0.001 0.000 0.271 92 G HA3 0.164 4.124 3.960 -0.001 0.000 0.271 92 G C -1.236 173.492 174.900 -0.287 0.000 1.144 92 G CA -0.394 44.614 45.100 -0.154 0.000 0.700 92 G HN -0.069 nan 8.290 nan 0.000 0.500 93 D N 1.188 121.302 120.400 -0.477 0.000 2.749 93 D HA 0.400 5.040 4.640 -0.001 0.000 0.338 93 D C -0.016 175.654 176.300 -1.049 0.000 1.236 93 D CA 0.130 53.465 54.000 -1.108 0.000 0.845 93 D CB 1.094 41.070 40.800 -1.373 0.000 1.080 93 D HN 0.195 nan 8.370 nan 0.000 0.497 94 T N -0.302 114.002 114.554 -0.415 0.000 2.868 94 T HA 0.273 4.622 4.350 -0.001 0.000 0.306 94 T C -1.370 173.474 174.700 0.239 0.000 1.224 94 T CA -0.636 61.477 62.100 0.023 0.000 1.012 94 T CB 1.597 70.465 68.868 0.001 0.000 1.221 94 T HN 0.038 nan 8.240 nan 0.000 0.499 95 Y N 2.693 123.122 120.300 0.214 0.000 2.335 95 Y HA 0.654 5.204 4.550 -0.001 0.000 0.339 95 Y C -0.961 175.034 175.900 0.159 0.000 0.987 95 Y CA -1.126 57.084 58.100 0.182 0.000 1.140 95 Y CB 0.350 38.920 38.460 0.184 0.000 1.173 95 Y HN 0.500 nan 8.280 nan 0.000 0.486 96 L N 5.116 126.068 121.223 -0.452 0.000 2.282 96 L HA 0.633 4.972 4.340 -0.001 0.000 0.288 96 L C 0.578 177.135 176.870 -0.522 0.000 1.033 96 L CA -0.929 53.710 54.840 -0.335 0.000 0.807 96 L CB 1.103 43.060 42.059 -0.171 0.000 1.209 96 L HN 0.881 nan 8.230 nan 0.000 0.423 101 K N 1.615 122.170 120.400 0.258 0.000 2.249 101 K HA 0.276 4.596 4.320 -0.001 0.000 0.280 101 K C 0.206 176.971 176.600 0.276 0.000 1.033 101 K CA -0.277 56.136 56.287 0.210 0.000 0.946 101 K CB 0.793 33.381 32.500 0.147 0.000 1.005 101 K HN -0.177 nan 8.250 nan 0.000 0.469 102 R N 4.185 124.789 120.500 0.174 0.000 3.247 102 R HA 0.004 4.344 4.340 -0.001 0.000 0.212 102 R C 1.239 177.596 176.300 0.096 0.000 1.604 102 R CA -0.027 56.166 56.100 0.155 0.000 1.279 102 R CB -0.389 29.971 30.300 0.099 0.000 1.277 102 R HN 0.567 nan 8.270 nan 0.000 0.669 103 V N -0.888 119.071 119.914 0.076 0.000 2.688 103 V HA -0.252 3.868 4.120 -0.001 0.000 0.256 103 V C 1.377 177.482 176.094 0.018 0.000 1.084 103 V CA 1.489 63.803 62.300 0.023 0.000 1.103 103 V CB -0.351 31.450 31.823 -0.037 0.000 0.688 103 V HN 0.530 nan 8.190 nan 0.000 0.480 104 N N 0.283 118.997 118.700 0.022 0.000 2.415 104 N HA -0.080 4.660 4.740 -0.001 0.000 0.176 104 N C 1.812 177.334 175.510 0.019 0.000 1.042 104 N CA 1.023 54.084 53.050 0.018 0.000 0.902 104 N CB -0.057 38.432 38.487 0.003 0.000 0.986 104 N HN 0.734 nan 8.380 nan 0.000 0.447 105 E N 1.614 121.831 120.200 0.028 0.000 2.113 105 E HA -0.261 4.089 4.350 -0.001 0.000 0.210 105 E C 0.715 177.340 176.600 0.041 0.000 1.040 105 E CA 1.624 58.048 56.400 0.040 0.000 0.847 105 E CB 0.103 29.831 29.700 0.046 0.000 0.755 105 E HN 0.190 nan 8.360 nan 0.000 0.459 106 D N -0.312 120.108 120.400 0.033 0.000 2.084 106 D HA -0.106 4.533 4.640 -0.001 0.000 0.194 106 D C 1.825 178.143 176.300 0.030 0.000 0.990 106 D CA 1.589 55.606 54.000 0.028 0.000 0.826 106 D CB -0.525 40.290 40.800 0.024 0.000 0.971 106 D HN 0.317 nan 8.370 nan 0.000 0.453 107 A N 0.291 123.133 122.820 0.036 0.000 2.139 107 A HA -0.118 4.202 4.320 -0.001 0.000 0.221 107 A C 1.863 179.473 177.584 0.044 0.000 1.159 107 A CA 1.790 53.858 52.037 0.052 0.000 0.662 107 A CB -0.253 18.793 19.000 0.078 0.000 0.796 107 A HN 0.271 nan 8.150 nan 0.000 0.463 108 V N -3.337 116.588 119.914 0.020 0.000 3.199 108 V HA 0.250 4.370 4.120 -0.001 0.000 0.331 108 V C 1.161 177.293 176.094 0.063 0.000 1.446 108 V CA 0.281 62.576 62.300 -0.009 0.000 1.120 108 V CB -0.639 31.116 31.823 -0.113 0.000 1.051 108 V HN 0.613 nan 8.190 nan 0.000 0.495 109 R N 0.598 121.124 120.500 0.044 0.000 2.246 109 R HA 0.308 4.648 4.340 -0.001 0.000 0.199 109 R C 1.765 178.047 176.300 -0.030 0.000 0.984 109 R CA 1.115 57.219 56.100 0.006 0.000 1.015 109 R CB -0.313 29.980 30.300 -0.013 0.000 0.930 109 R HN 0.434 nan 8.270 nan 0.000 0.475 110 G N 1.314 110.111 108.800 -0.004 0.000 2.880 110 G HA2 0.167 4.127 3.960 -0.001 0.000 0.209 110 G HA3 0.167 4.127 3.960 -0.001 0.000 0.209 110 G C 0.423 175.327 174.900 0.007 0.000 1.157 110 G CA -0.304 44.793 45.100 -0.005 0.000 0.779 110 G HN 0.047 nan 8.290 nan 0.000 0.539 111 L N 0.995 122.231 121.223 0.021 0.000 2.292 111 L HA 0.470 4.809 4.340 -0.001 0.000 0.284 111 L C 0.082 177.003 176.870 0.086 0.000 1.065 111 L CA -0.285 54.571 54.840 0.027 0.000 0.806 111 L CB 1.478 43.518 42.059 -0.031 0.000 1.175 111 L HN -0.034 nan 8.230 nan 0.000 0.431 112 K N 2.264 122.708 120.400 0.073 0.000 2.395 112 K HA 0.936 5.256 4.320 -0.001 0.000 0.245 112 K C -1.207 175.460 176.600 0.111 0.000 1.017 112 K CA -0.877 55.479 56.287 0.116 0.000 0.852 112 K CB 2.772 35.313 32.500 0.069 0.000 1.311 112 K HN 0.668 nan 8.250 nan 0.000 0.452 113 A N 1.025 123.939 122.820 0.157 0.000 2.590 113 A HA 0.270 4.589 4.320 -0.001 0.000 0.294 113 A C -1.710 175.998 177.584 0.206 0.000 1.046 113 A CA -0.947 51.190 52.037 0.167 0.000 0.684 113 A CB 0.970 20.085 19.000 0.192 0.000 1.279 113 A HN 0.741 nan 8.150 nan 0.000 0.415 114 E N 0.853 121.165 120.200 0.185 0.000 2.283 114 E HA 0.611 4.960 4.350 -0.001 0.000 0.278 114 E C -0.019 176.732 176.600 0.252 0.000 1.027 114 E CA -0.281 56.223 56.400 0.173 0.000 0.843 114 E CB 1.677 31.449 29.700 0.120 0.000 1.062 114 E HN 1.159 nan 8.360 nan 0.000 0.401 115 A N 4.624 127.551 122.820 0.178 0.000 3.248 115 A HA 0.318 4.638 4.320 -0.001 0.000 0.315 115 A C -2.395 175.205 177.584 0.027 0.000 0.974 115 A CA -1.492 50.616 52.037 0.119 0.000 0.939 115 A CB 0.160 19.143 19.000 -0.028 0.000 1.061 115 A HN 0.496 nan 8.150 nan 0.000 0.481 116 P HA 0.241 nan 4.420 nan 0.000 0.268 116 P C -0.253 177.058 177.300 0.019 0.000 1.205 116 P CA 0.232 63.349 63.100 0.029 0.000 0.771 116 P CB 1.008 32.740 31.700 0.053 0.000 0.858 117 C N 3.391 122.684 119.300 -0.011 0.000 2.985 117 C HA 0.383 4.842 4.460 -0.001 0.000 0.332 117 C C -1.278 173.742 174.990 0.050 0.000 1.164 117 C CA -0.252 58.758 59.018 -0.014 0.000 1.347 117 C CB 1.437 29.095 27.740 -0.138 0.000 1.764 117 C HN 0.604 nan 8.230 nan 0.000 0.489 118 Q N 3.641 123.508 119.800 0.111 0.000 2.331 118 Q HA 0.733 5.072 4.340 -0.001 0.000 0.267 118 Q C -1.009 175.164 176.000 0.287 0.000 1.006 118 Q CA -0.294 55.617 55.803 0.180 0.000 0.818 118 Q CB 2.143 30.956 28.738 0.125 0.000 1.276 118 Q HN 0.731 nan 8.270 nan 0.000 0.450 119 F N -0.256 119.712 119.950 0.031 0.000 2.613 119 F HA 0.958 5.485 4.527 -0.001 0.000 0.314 119 F C -1.611 174.203 175.800 0.023 0.000 1.075 119 F CA -1.245 56.779 58.000 0.040 0.000 0.945 119 F CB 1.488 40.504 39.000 0.026 0.000 1.310 119 F HN 0.478 nan 8.300 nan 0.000 0.467 120 A N 2.973 125.647 122.820 -0.243 0.000 2.427 120 A HA 0.677 4.996 4.320 -0.001 0.000 0.298 120 A C -2.279 174.964 177.584 -0.569 0.000 1.036 120 A CA -0.646 51.096 52.037 -0.492 0.000 0.701 120 A CB 1.638 20.438 19.000 -0.334 0.000 1.250 120 A HN 0.927 nan 8.150 nan 0.000 0.412 121 L N 2.391 123.257 121.223 -0.595 0.000 2.282 121 L HA 0.634 4.974 4.340 -0.001 0.000 0.288 121 L C -1.464 175.121 176.870 -0.475 0.000 1.033 121 L CA -0.068 54.560 54.840 -0.353 0.000 0.807 121 L CB 0.365 42.333 42.059 -0.153 0.000 1.209 121 L HN 0.588 nan 8.230 nan 0.000 0.423 122 Y N 6.236 126.587 120.300 0.084 0.000 2.805 122 Y HA 0.452 5.002 4.550 -0.000 0.000 0.339 122 Y C -2.133 173.754 175.900 -0.021 0.000 1.012 122 Y CA -2.244 55.874 58.100 0.031 0.000 1.262 122 Y CB 0.471 38.930 38.460 -0.003 0.000 1.100 122 Y HN 0.580 nan 8.280 nan 0.000 0.559 126 E N 0.671 120.873 120.200 0.003 0.000 2.642 126 E HA 0.485 4.835 4.350 -0.001 0.000 0.284 126 E C -2.231 174.463 176.600 0.157 0.000 1.039 126 E CA -1.676 54.764 56.400 0.067 0.000 0.777 126 E CB 1.210 30.956 29.700 0.077 0.000 1.473 126 E HN 0.094 nan 8.360 nan 0.000 0.388 127 P HA -0.072 nan 4.420 nan 0.000 0.218 127 P C 0.061 177.460 177.300 0.166 0.000 1.146 127 P CA 0.986 64.179 63.100 0.155 0.000 0.813 127 P CB 0.347 32.097 31.700 0.083 0.000 0.778 128 D N -1.623 118.854 120.400 0.128 0.000 2.894 128 D HA 0.075 4.715 4.640 -0.001 0.000 0.248 128 D C 0.189 176.529 176.300 0.067 0.000 1.291 128 D CA -0.658 53.378 54.000 0.060 0.000 0.840 128 D CB -0.619 40.196 40.800 0.026 0.000 1.044 128 D HN 0.197 nan 8.370 nan 0.000 0.484 132 L N 1.153 122.357 121.223 -0.032 0.000 2.012 132 L HA 0.099 4.439 4.340 -0.001 0.000 0.210 132 L C 1.842 178.700 176.870 -0.021 0.000 1.073 132 L CA 1.162 55.996 54.840 -0.010 0.000 0.748 132 L CB -0.614 41.461 42.059 0.028 0.000 0.891 132 L HN 0.233 nan 8.230 nan 0.000 0.431 136 A N 1.560 124.371 122.820 -0.015 0.000 1.883 136 A HA -0.128 4.191 4.320 -0.001 0.000 0.217 136 A C 2.234 179.854 177.584 0.060 0.000 1.186 136 A CA 1.924 53.988 52.037 0.045 0.000 0.624 136 A CB -0.757 18.278 19.000 0.058 0.000 0.822 136 A HN 0.098 nan 8.150 nan 0.000 0.444 137 V N 0.843 120.742 119.914 -0.026 0.000 2.282 137 V HA -0.308 3.811 4.120 -0.001 0.000 0.249 137 V C 2.225 178.175 176.094 -0.238 0.000 1.057 137 V CA 2.385 64.585 62.300 -0.166 0.000 1.032 137 V CB -0.911 30.749 31.823 -0.272 0.000 0.645 137 V HN 0.521 nan 8.190 nan 0.000 0.447 138 D N -0.085 120.217 120.400 -0.163 0.000 2.123 138 D HA -0.152 4.488 4.640 -0.001 0.000 0.196 138 D C 2.081 178.327 176.300 -0.089 0.000 0.992 138 D CA 1.528 55.446 54.000 -0.137 0.000 0.833 138 D CB -0.197 40.545 40.800 -0.097 0.000 0.954 138 D HN 0.429 nan 8.370 nan 0.000 0.455 139 I N 1.328 121.869 120.570 -0.049 0.000 2.163 139 I HA -0.278 3.892 4.170 -0.001 0.000 0.243 139 I C 2.563 178.674 176.117 -0.010 0.000 1.085 139 I CA 1.191 62.476 61.300 -0.025 0.000 1.347 139 I CB -0.204 37.790 38.000 -0.010 0.000 1.044 139 I HN -0.079 nan 8.210 nan 0.000 0.408 140 A N 0.606 123.438 122.820 0.021 0.000 1.883 140 A HA -0.249 4.071 4.320 -0.001 0.000 0.217 140 A C 2.314 179.950 177.584 0.085 0.000 1.186 140 A CA 1.802 53.889 52.037 0.084 0.000 0.624 140 A CB -0.503 18.649 19.000 0.254 0.000 0.822 140 A HN 0.314 nan 8.150 nan 0.000 0.444 141 K N -0.418 119.964 120.400 -0.030 0.000 1.991 141 K HA -0.114 4.206 4.320 -0.001 0.000 0.212 141 K C 2.374 178.970 176.600 -0.007 0.000 1.049 141 K CA 1.295 57.559 56.287 -0.039 0.000 0.932 141 K CB -0.427 31.962 32.500 -0.185 0.000 0.717 141 K HN 0.429 nan 8.250 nan 0.000 0.441 142 A N 1.553 124.355 122.820 -0.030 0.000 1.917 142 A HA -0.269 4.050 4.320 -0.001 0.000 0.219 142 A C 2.012 179.594 177.584 -0.003 0.000 1.182 142 A CA 1.673 53.699 52.037 -0.019 0.000 0.633 142 A CB -0.553 18.431 19.000 -0.027 0.000 0.819 142 A HN 0.370 nan 8.150 nan 0.000 0.448 143 Q N -2.171 117.631 119.800 0.003 0.000 2.369 143 Q HA 0.132 4.471 4.340 -0.001 0.000 0.206 143 Q C 1.330 177.342 176.000 0.020 0.000 0.963 143 Q CA 0.671 56.477 55.803 0.006 0.000 0.894 143 Q CB -0.050 28.685 28.738 -0.004 0.000 0.965 143 Q HN 1.011 nan 8.270 nan 0.000 0.475 144 G N 0.908 109.733 108.800 0.041 0.000 2.157 144 G HA2 -0.293 3.667 3.960 -0.001 0.000 0.248 144 G HA3 -0.293 3.667 3.960 -0.001 0.000 0.248 144 G C 0.874 175.810 174.900 0.060 0.000 0.979 144 G CA 0.791 45.922 45.100 0.051 0.000 0.650 144 G HN 0.459 nan 8.290 nan 0.000 0.529 145 T N -2.380 112.214 114.554 0.067 0.000 3.057 145 T HA 0.425 4.775 4.350 -0.001 0.000 0.254 145 T C 1.009 175.758 174.700 0.081 0.000 1.094 145 T CA 0.381 62.507 62.100 0.044 0.000 1.088 145 T CB 0.218 69.082 68.868 -0.007 0.000 0.934 145 T HN 0.686 nan 8.240 nan 0.000 0.497 146 F N 2.089 122.036 119.950 -0.004 0.000 2.538 146 F HA 0.394 4.920 4.527 -0.001 0.000 0.371 146 F C 0.913 176.724 175.800 0.018 0.000 1.087 146 F CA -0.388 57.625 58.000 0.021 0.000 1.250 146 F CB 0.976 39.996 39.000 0.033 0.000 1.110 146 F HN -0.194 nan 8.300 nan 0.000 0.570 147 V N 3.748 123.264 119.914 -0.662 0.000 2.840 147 V HA 0.138 4.257 4.120 -0.001 0.000 0.234 147 V C -0.179 175.547 176.094 -0.613 0.000 1.159 147 V CA 0.992 63.029 62.300 -0.437 0.000 1.194 147 V CB -0.022 31.641 31.823 -0.267 0.000 0.971 147 V HN 0.840 nan 8.190 nan 0.000 0.494 148 Q N -0.786 118.426 119.800 -0.980 0.000 2.756 148 Q HA 0.509 4.849 4.340 -0.001 0.000 0.295 148 Q C -0.707 175.017 176.000 -0.460 0.000 0.903 148 Q CA -0.491 54.946 55.803 -0.611 0.000 0.768 148 Q CB 1.423 30.031 28.738 -0.217 0.000 1.472 148 Q HN 0.242 nan 8.270 nan 0.000 0.416 149 G N 0.385 109.184 108.800 -0.002 0.000 2.377 149 G HA2 0.581 4.541 3.960 -0.001 0.000 0.299 149 G HA3 0.581 4.541 3.960 -0.001 0.000 0.299 149 G C -0.149 174.708 174.900 -0.072 0.000 1.150 149 G CA -0.041 45.088 45.100 0.048 0.000 0.847 149 G HN 0.944 nan 8.290 nan 0.000 0.501 150 V N -0.216 119.643 119.914 -0.092 0.000 3.164 150 V HA 0.587 4.707 4.120 -0.001 0.000 0.313 150 V C -0.165 175.799 176.094 -0.217 0.000 1.188 150 V CA -1.507 60.702 62.300 -0.152 0.000 1.058 150 V CB 1.074 32.858 31.823 -0.065 0.000 1.110 150 V HN 0.753 nan 8.190 nan 0.000 0.453 151 H N 1.056 120.001 119.070 -0.208 0.000 3.107 151 H HA 0.287 4.843 4.556 -0.000 0.000 0.301 151 H C -0.346 174.733 175.328 -0.415 0.000 0.981 151 H CA 1.975 57.717 56.048 -0.511 0.000 1.443 151 H CB -0.450 28.883 29.762 -0.715 0.000 1.479 151 H HN 0.771 nan 8.280 nan 0.000 0.564 152 Y N -0.919 119.477 120.300 0.160 0.000 4.929 152 Y HA -0.311 4.239 4.550 -0.000 0.000 0.252 152 Y C 0.629 176.572 175.900 0.071 0.000 0.950 152 Y CA 0.115 58.293 58.100 0.130 0.000 1.935 152 Y CB -1.709 36.838 38.460 0.146 0.000 1.440 152 Y HN 0.759 nan 8.280 nan 0.000 0.567 153 A N -0.638 122.243 122.820 0.102 0.000 2.564 153 A HA 0.827 5.147 4.320 -0.001 0.000 0.291 153 A C -0.852 176.718 177.584 -0.023 0.000 1.102 153 A CA -0.193 51.854 52.037 0.016 0.000 0.660 153 A CB 1.274 20.323 19.000 0.082 0.000 1.283 153 A HN 0.123 nan 8.150 nan 0.000 0.430 154 S N 0.281 115.954 115.700 -0.045 0.000 2.500 154 S HA 0.513 4.983 4.470 -0.001 0.000 0.301 154 S C -0.874 173.821 174.600 0.158 0.000 1.092 154 S CA -0.456 57.794 58.200 0.083 0.000 1.030 154 S CB 1.450 64.757 63.200 0.179 0.000 1.031 154 S HN 0.569 nan 8.310 nan 0.000 0.483 155 E N 2.358 122.521 120.200 -0.062 0.000 2.200 155 E HA 0.416 4.766 4.350 -0.001 0.000 0.283 155 E C -0.884 175.619 176.600 -0.161 0.000 1.015 155 E CA -0.275 56.068 56.400 -0.095 0.000 0.819 155 E CB 0.886 30.487 29.700 -0.165 0.000 1.081 155 E HN 0.432 nan 8.360 nan 0.000 0.397 156 L N 2.311 123.500 121.223 -0.056 0.000 2.322 156 L HA 0.583 4.923 4.340 -0.001 0.000 0.269 156 L C -0.260 176.562 176.870 -0.079 0.000 1.012 156 L CA -0.895 53.891 54.840 -0.090 0.000 0.815 156 L CB 1.583 43.550 42.059 -0.152 0.000 1.295 156 L HN 0.444 nan 8.230 nan 0.000 0.438 157 D N -0.450 119.913 120.400 -0.062 0.000 2.655 157 D HA 0.765 5.404 4.640 -0.001 0.000 0.229 157 D C -0.664 175.628 176.300 -0.014 0.000 1.229 157 D CA 0.366 54.347 54.000 -0.031 0.000 0.807 157 D CB 2.654 43.439 40.800 -0.024 0.000 1.514 157 D HN 0.806 nan 8.370 nan 0.000 0.444 158 G N 1.262 110.068 108.800 0.010 0.000 2.369 158 G HA2 0.180 4.140 3.960 -0.001 0.000 0.307 158 G HA3 0.180 4.140 3.960 -0.001 0.000 0.307 158 G C -1.314 173.622 174.900 0.060 0.000 1.327 158 G CA -0.693 44.423 45.100 0.028 0.000 0.963 158 G HN 0.498 nan 8.290 nan 0.000 0.590 159 D N 0.116 120.567 120.400 0.084 0.000 2.357 159 D HA 0.467 5.106 4.640 -0.001 0.000 0.242 159 D C 1.845 178.245 176.300 0.167 0.000 1.153 159 D CA 0.537 54.620 54.000 0.137 0.000 0.918 159 D CB 1.605 42.492 40.800 0.145 0.000 1.181 159 D HN 0.799 nan 8.370 nan 0.000 0.435 160 A N 3.388 126.346 122.820 0.231 0.000 1.927 160 A HA -0.271 4.049 4.320 -0.001 0.000 0.220 160 A C 1.865 179.559 177.584 0.184 0.000 1.185 160 A CA 1.945 54.131 52.037 0.248 0.000 0.639 160 A CB -0.961 18.185 19.000 0.242 0.000 0.820 160 A HN 0.786 nan 8.150 nan 0.000 0.451 161 H N -0.368 118.773 119.070 0.119 0.000 2.387 161 H HA -0.074 4.481 4.556 -0.000 0.000 0.299 161 H C 1.615 176.984 175.328 0.068 0.000 1.090 161 H CA 1.712 57.807 56.048 0.078 0.000 1.332 161 H CB -0.049 29.734 29.762 0.034 0.000 1.386 161 H HN 0.467 nan 8.280 nan 0.000 0.516 162 D N -0.528 119.965 120.400 0.156 0.000 2.137 162 D HA -0.076 4.564 4.640 -0.001 0.000 0.202 162 D C 2.295 178.599 176.300 0.008 0.000 0.970 162 D CA 0.585 54.627 54.000 0.069 0.000 0.837 162 D CB -0.236 40.596 40.800 0.052 0.000 0.981 162 D HN 0.151 nan 8.370 nan 0.000 0.475 163 V N 0.522 120.431 119.914 -0.009 0.000 2.358 163 V HA -0.191 3.928 4.120 -0.001 0.000 0.246 163 V C 2.109 178.068 176.094 -0.225 0.000 1.047 163 V CA 1.206 63.418 62.300 -0.146 0.000 1.035 163 V CB -0.519 31.188 31.823 -0.194 0.000 0.658 163 V HN 0.068 nan 8.190 nan 0.000 0.452 164 F N 0.360 120.210 119.950 -0.167 0.000 2.171 164 F HA -0.178 4.348 4.527 -0.001 0.000 0.300 164 F C 2.822 178.528 175.800 -0.156 0.000 1.090 164 F CA 1.745 59.646 58.000 -0.165 0.000 1.293 164 F CB -0.570 38.327 39.000 -0.171 0.000 1.013 164 F HN 0.122 nan 8.300 nan 0.000 0.486 165 S N -0.576 115.144 115.700 0.033 0.000 2.365 165 S HA -0.232 4.238 4.470 -0.001 0.000 0.225 165 S C 2.163 176.695 174.600 -0.115 0.000 1.039 165 S CA 2.267 60.442 58.200 -0.042 0.000 1.033 165 S CB -0.636 62.558 63.200 -0.010 0.000 0.887 165 S HN 0.383 nan 8.310 nan 0.000 0.447 166 T N 2.397 116.872 114.554 -0.133 0.000 2.788 166 T HA 0.050 4.400 4.350 -0.001 0.000 0.268 166 T C 1.713 176.275 174.700 -0.229 0.000 1.044 166 T CA 1.425 63.426 62.100 -0.166 0.000 1.139 166 T CB -0.305 68.451 68.868 -0.186 0.000 0.867 166 T HN 0.329 nan 8.240 nan 0.000 0.454 167 L N 0.359 121.399 121.223 -0.306 0.000 2.072 167 L HA 0.002 4.341 4.340 -0.001 0.000 0.205 167 L C 2.751 179.463 176.870 -0.263 0.000 1.079 167 L CA 1.265 55.916 54.840 -0.315 0.000 0.752 167 L CB -0.410 41.417 42.059 -0.385 0.000 0.906 167 L HN 0.298 nan 8.230 nan 0.000 0.436 168 E N 0.371 120.311 120.200 -0.433 0.000 2.072 168 E HA -0.217 4.133 4.350 -0.001 0.000 0.191 168 E C 2.216 178.578 176.600 -0.396 0.000 0.985 168 E CA 1.118 57.021 56.400 -0.828 0.000 0.801 168 E CB 0.050 29.219 29.700 -0.884 0.000 0.750 168 E HN 0.436 nan 8.360 nan 0.000 0.452 169 A N 0.403 123.082 122.820 -0.235 0.000 1.902 169 A HA -0.135 4.184 4.320 -0.001 0.000 0.217 169 A C 2.395 179.933 177.584 -0.077 0.000 1.181 169 A CA 1.366 53.321 52.037 -0.137 0.000 0.623 169 A CB -0.682 18.259 19.000 -0.098 0.000 0.818 169 A HN 0.223 nan 8.150 nan 0.000 0.443 170 V N -1.329 118.563 119.914 -0.036 0.000 2.295 170 V HA -0.242 3.877 4.120 -0.001 0.000 0.246 170 V C 2.259 178.397 176.094 0.073 0.000 1.049 170 V CA 2.235 64.569 62.300 0.057 0.000 1.024 170 V CB -0.861 31.072 31.823 0.183 0.000 0.648 170 V HN 0.616 nan 8.190 nan 0.000 0.447 171 F N 0.892 120.781 119.950 -0.102 0.000 2.075 171 F HA -0.047 4.480 4.527 -0.001 0.000 0.297 171 F C 1.823 177.574 175.800 -0.083 0.000 1.113 171 F CA 1.103 59.062 58.000 -0.069 0.000 1.218 171 F CB -0.237 38.697 39.000 -0.111 0.000 0.984 171 F HN -0.007 nan 8.300 nan 0.000 0.472 175 E N 1.040 121.108 120.200 -0.219 0.000 2.216 175 E HA -0.131 4.219 4.350 -0.001 0.000 0.192 175 E C 1.495 178.029 176.600 -0.110 0.000 0.988 175 E CA 1.363 57.639 56.400 -0.206 0.000 0.834 175 E CB -0.171 29.315 29.700 -0.357 0.000 0.772 175 E HN 0.730 nan 8.360 nan 0.000 0.479 176 Q N 0.031 119.773 119.800 -0.097 0.000 2.226 176 Q HA -0.165 4.175 4.340 -0.001 0.000 0.204 176 Q C 2.005 177.980 176.000 -0.041 0.000 0.975 176 Q CA 1.736 57.503 55.803 -0.059 0.000 0.866 176 Q CB 0.089 28.794 28.738 -0.054 0.000 0.915 176 Q HN 0.331 nan 8.270 nan 0.000 0.440 177 Q N -1.201 118.574 119.800 -0.043 0.000 2.324 177 Q HA 0.072 4.412 4.340 -0.001 0.000 0.207 177 Q C -0.164 175.829 176.000 -0.012 0.000 0.928 177 Q CA 0.701 56.490 55.803 -0.023 0.000 0.890 177 Q CB 1.165 29.891 28.738 -0.020 0.000 1.001 177 Q HN 0.077 nan 8.270 nan 0.000 0.517 178 T N 0.265 114.809 114.554 -0.017 0.000 2.876 178 T HA 0.226 4.576 4.350 -0.001 0.000 0.289 178 T C 0.062 174.769 174.700 0.011 0.000 1.014 178 T CA -0.748 61.355 62.100 0.005 0.000 0.986 178 T CB 1.499 70.375 68.868 0.013 0.000 1.021 178 T HN -0.000 nan 8.240 nan 0.000 0.458 179 N N 1.127 119.849 118.700 0.038 0.000 2.120 179 N HA -0.079 4.660 4.740 -0.001 0.000 0.188 179 N C 0.429 176.015 175.510 0.127 0.000 1.024 179 N CA 1.166 54.251 53.050 0.058 0.000 0.852 179 N CB -0.066 38.454 38.487 0.054 0.000 1.003 179 N HN 0.692 nan 8.380 nan 0.000 0.424 180 H N -0.498 118.578 119.070 0.010 0.000 2.727 180 H HA 0.443 4.998 4.556 -0.001 0.000 0.330 180 H C -0.950 174.405 175.328 0.045 0.000 0.986 180 H CA -0.760 55.307 56.048 0.033 0.000 1.251 180 H CB 0.683 30.468 29.762 0.039 0.000 1.493 180 H HN 0.017 nan 8.280 nan 0.000 0.515 181 I N 2.027 122.663 120.570 0.109 0.000 2.730 181 I HA 0.591 4.761 4.170 -0.001 0.000 0.298 181 I C -1.062 175.152 176.117 0.163 0.000 1.089 181 I CA -0.535 60.767 61.300 0.002 0.000 1.041 181 I CB 2.624 40.600 38.000 -0.041 0.000 1.235 181 I HN 0.327 nan 8.210 nan 0.000 0.423 185 V N -0.123 119.976 119.914 0.308 0.000 2.876 185 V HA 0.952 5.072 4.120 -0.001 0.000 0.312 185 V C -1.178 175.039 176.094 0.205 0.000 1.085 185 V CA -0.827 61.627 62.300 0.257 0.000 0.945 185 V CB 2.138 34.085 31.823 0.207 0.000 1.017 185 V HN 1.107 nan 8.190 nan 0.000 0.428 186 N N 3.452 122.250 118.700 0.164 0.000 2.577 186 N HA 0.554 5.293 4.740 -0.001 0.000 0.275 186 N C -1.637 173.948 175.510 0.124 0.000 1.091 186 N CA -0.231 52.916 53.050 0.162 0.000 0.843 186 N CB 1.142 39.723 38.487 0.157 0.000 1.295 186 N HN 0.859 nan 8.380 nan 0.000 0.530 187 L N 1.049 122.355 121.223 0.138 0.000 2.322 187 L HA 0.521 4.860 4.340 -0.001 0.000 0.281 187 L C 0.341 177.385 176.870 0.289 0.000 1.014 187 L CA -0.488 54.422 54.840 0.116 0.000 0.815 187 L CB 1.936 43.943 42.059 -0.086 0.000 1.247 187 L HN 0.313 nan 8.230 nan 0.000 0.421 188 S N 1.904 117.768 115.700 0.273 0.000 2.449 188 S HA 0.867 5.337 4.470 -0.001 0.000 0.310 188 S C -0.584 174.228 174.600 0.354 0.000 1.096 188 S CA -0.441 57.949 58.200 0.316 0.000 1.095 188 S CB 1.177 64.539 63.200 0.270 0.000 1.007 188 S HN 0.664 nan 8.310 nan 0.000 0.474 189 A N 3.920 126.940 122.820 0.333 0.000 2.374 189 A HA 0.749 5.069 4.320 -0.001 0.000 0.317 189 A C 0.095 177.854 177.584 0.293 0.000 1.094 189 A CA -0.732 51.453 52.037 0.248 0.000 0.765 189 A CB 0.424 19.457 19.000 0.056 0.000 1.268 189 A HN 0.915 nan 8.150 nan 0.000 0.438 190 N N -0.089 118.719 118.700 0.180 0.000 2.754 190 N HA -0.131 4.608 4.740 -0.001 0.000 0.248 190 N C -0.037 175.511 175.510 0.064 0.000 1.093 190 N CA 1.358 54.489 53.050 0.134 0.000 0.699 190 N CB -1.449 37.118 38.487 0.132 0.000 1.016 190 N HN 0.672 nan 8.380 nan 0.000 0.552 191 S N 0.071 115.740 115.700 -0.052 0.000 2.584 191 S HA 0.528 4.998 4.470 -0.001 0.000 0.273 191 S C -1.278 173.235 174.600 -0.145 0.000 1.311 191 S CA -0.945 57.062 58.200 -0.322 0.000 1.034 191 S CB 0.667 63.693 63.200 -0.290 0.000 0.939 191 S HN 0.123 nan 8.310 nan 0.000 0.513 192 P HA 0.000 nan 4.420 nan 0.000 0.216 192 P CA 0.000 63.055 63.100 -0.076 0.000 0.800 192 P CB 0.000 31.658 31.700 -0.070 0.000 0.726