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 2jkd_1_A DATA FIRST_RESID 49 DATA SEQUENCE ALKHVEPQDA ISPDNYMDML GLEARDRTMY ELVIYRKNDK DKGPWKRYDL DATA SEQUENCE NGRSCYLVGR ELGHXXXXXX XXXTEIVVAD IGIPEETSSK QHCVIQFRNV DATA SEQUENCE RGILKCYVMD LDSSNGTCLN NVVIPGARYI ELRSGDVLTL SEFEEDNDYE DATA SEQUENCE LIFMNVHHH 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 49 A HA 0.000 nan 4.320 nan 0.000 0.244 49 A C 0.000 177.568 177.584 -0.027 0.000 1.274 49 A CA 0.000 52.019 52.037 -0.029 0.000 0.836 49 A CB 0.000 18.990 19.000 -0.017 0.000 0.831 50 L N 0.692 121.893 121.223 -0.036 0.000 2.380 50 L HA 0.617 4.957 4.340 0.000 0.000 0.273 50 L C 0.530 177.397 176.870 -0.005 0.000 1.138 50 L CA 0.062 54.883 54.840 -0.031 0.000 0.832 50 L CB 0.677 42.707 42.059 -0.049 0.000 1.124 50 L HN 0.354 nan 8.230 nan 0.000 0.454 51 K N 4.779 125.176 120.400 -0.005 0.000 2.183 51 K HA 0.142 4.462 4.320 0.000 0.000 0.272 51 K C -0.601 176.012 176.600 0.021 0.000 1.113 51 K CA 0.089 56.381 56.287 0.008 0.000 0.949 51 K CB -0.467 32.026 32.500 -0.011 0.000 1.365 51 K HN 0.654 nan 8.250 nan 0.000 0.420 52 H N 3.513 122.562 119.070 -0.036 0.000 2.646 52 H HA 0.374 4.930 4.556 0.000 0.000 0.325 52 H C -1.097 174.228 175.328 -0.005 0.000 1.075 52 H CA -0.353 55.678 56.048 -0.029 0.000 1.421 52 H CB 0.793 30.541 29.762 -0.023 0.000 1.461 52 H HN 0.254 nan 8.280 nan 0.000 0.525 53 V N 5.457 124.974 119.914 -0.663 0.000 2.760 53 V HA 0.093 4.213 4.120 0.000 0.000 0.309 53 V C -0.157 175.599 176.094 -0.563 0.000 1.077 53 V CA -1.019 61.013 62.300 -0.445 0.000 0.910 53 V CB 2.068 33.772 31.823 -0.198 0.000 1.008 53 V HN 0.816 nan 8.190 nan 0.000 0.424 54 E N 5.281 125.299 120.200 -0.304 0.000 2.414 54 E HA 0.163 4.513 4.350 0.000 0.000 0.263 54 E C -2.131 174.424 176.600 -0.076 0.000 1.000 54 E CA -1.039 55.291 56.400 -0.118 0.000 0.914 54 E CB 0.661 30.358 29.700 -0.006 0.000 0.948 54 E HN 0.465 nan 8.360 nan 0.000 0.444 55 P HA -0.072 nan 4.420 nan 0.000 0.274 55 P C 0.181 177.464 177.300 -0.030 0.000 1.246 55 P CA -0.055 63.024 63.100 -0.035 0.000 0.795 55 P CB 0.569 32.231 31.700 -0.063 0.000 1.006 56 Q N 0.925 120.710 119.800 -0.025 0.000 2.291 56 Q HA -0.187 4.153 4.340 0.000 0.000 0.206 56 Q C 0.411 176.409 176.000 -0.003 0.000 0.976 56 Q CA 1.812 57.608 55.803 -0.013 0.000 0.875 56 Q CB -0.679 28.052 28.738 -0.011 0.000 0.927 56 Q HN 0.447 nan 8.270 nan 0.000 0.450 57 D N 0.640 121.034 120.400 -0.010 0.000 2.328 57 D HA 0.234 4.874 4.640 0.000 0.000 0.221 57 D C 0.161 176.476 176.300 0.025 0.000 1.072 57 D CA 0.157 54.163 54.000 0.010 0.000 0.850 57 D CB -0.012 40.791 40.800 0.005 0.000 0.922 57 D HN 0.399 nan 8.370 nan 0.000 0.516 58 A N 0.587 123.417 122.820 0.016 0.000 2.520 58 A HA 0.428 4.749 4.320 0.000 0.000 0.235 58 A C 0.069 177.694 177.584 0.069 0.000 1.065 58 A CA 0.019 52.081 52.037 0.043 0.000 0.764 58 A CB -0.066 18.957 19.000 0.038 0.000 1.002 58 A HN 0.477 nan 8.150 nan 0.000 0.502 59 I N 0.566 121.195 120.570 0.099 0.000 2.771 59 I HA 0.296 4.466 4.170 0.000 0.000 0.291 59 I C 0.062 176.228 176.117 0.081 0.000 1.527 59 I CA -0.276 61.082 61.300 0.097 0.000 1.024 59 I CB 2.008 40.092 38.000 0.139 0.000 1.388 59 I HN 0.862 nan 8.210 nan 0.000 0.447 60 S N 5.478 121.201 115.700 0.039 0.000 2.601 60 S HA 0.474 4.944 4.470 0.000 0.000 0.271 60 S C -2.222 172.316 174.600 -0.103 0.000 1.305 60 S CA -0.944 57.231 58.200 -0.042 0.000 1.022 60 S CB 1.322 64.517 63.200 -0.007 0.000 0.940 60 S HN 0.475 nan 8.310 nan 0.000 0.525 61 P HA -0.096 nan 4.420 nan 0.000 0.215 61 P C 0.836 178.156 177.300 0.033 0.000 1.153 61 P CA 1.178 64.160 63.100 -0.197 0.000 0.853 61 P CB -0.016 31.511 31.700 -0.288 0.000 0.788 62 D N -0.941 119.470 120.400 0.017 0.000 2.103 62 D HA -0.178 4.462 4.640 0.000 0.000 0.190 62 D C 1.731 178.070 176.300 0.065 0.000 0.997 62 D CA 1.217 55.245 54.000 0.048 0.000 0.833 62 D CB -0.940 39.882 40.800 0.036 0.000 0.961 62 D HN 0.073 nan 8.370 nan 0.000 0.447 63 N N -0.292 118.445 118.700 0.062 0.000 2.104 63 N HA -0.189 4.552 4.740 0.000 0.000 0.190 63 N C 1.822 177.387 175.510 0.091 0.000 1.024 63 N CA 0.601 53.689 53.050 0.063 0.000 0.853 63 N CB -0.655 37.864 38.487 0.054 0.000 1.008 63 N HN 0.347 nan 8.380 nan 0.000 0.424 64 Y N 1.226 121.528 120.300 0.004 0.000 2.181 64 Y HA -0.128 4.422 4.550 0.000 0.000 0.288 64 Y C 2.262 178.178 175.900 0.026 0.000 1.146 64 Y CA 1.557 59.668 58.100 0.019 0.000 1.164 64 Y CB -0.056 38.419 38.460 0.024 0.000 0.982 64 Y HN -0.050 nan 8.280 nan 0.000 0.515 65 M N -0.255 119.475 119.600 0.217 0.000 2.200 65 M HA -0.164 4.316 4.480 0.000 0.000 0.265 65 M C 1.536 177.854 176.300 0.030 0.000 1.066 65 M CA 1.325 56.701 55.300 0.127 0.000 1.127 65 M CB -1.004 31.682 32.600 0.143 0.000 1.379 65 M HN 0.258 nan 8.290 nan 0.000 0.420 66 D N 0.684 121.100 120.400 0.026 0.000 2.104 66 D HA -0.141 4.499 4.640 0.000 0.000 0.194 66 D C 2.079 178.363 176.300 -0.027 0.000 0.994 66 D CA 1.326 55.328 54.000 0.003 0.000 0.830 66 D CB -0.259 40.546 40.800 0.009 0.000 0.959 66 D HN 0.355 nan 8.370 nan 0.000 0.452 67 M N -0.103 119.463 119.600 -0.057 0.000 2.202 67 M HA -0.115 4.366 4.480 0.000 0.000 0.262 67 M C 1.859 178.096 176.300 -0.105 0.000 1.063 67 M CA 0.930 56.176 55.300 -0.090 0.000 1.097 67 M CB -0.176 32.343 32.600 -0.135 0.000 1.382 67 M HN -0.001 nan 8.290 nan 0.000 0.413 68 L N -0.262 120.890 121.223 -0.120 0.000 2.599 68 L HA 0.126 4.466 4.340 0.000 0.000 0.230 68 L C 1.303 178.148 176.870 -0.042 0.000 1.141 68 L CA 0.085 54.869 54.840 -0.093 0.000 0.877 68 L CB -0.804 41.197 42.059 -0.097 0.000 1.009 68 L HN 0.599 nan 8.230 nan 0.000 0.447 69 G N 1.031 109.812 108.800 -0.031 0.000 2.203 69 G HA2 -0.300 3.661 3.960 0.000 0.000 0.263 69 G HA3 -0.300 3.661 3.960 0.000 0.000 0.263 69 G C 0.184 175.080 174.900 -0.006 0.000 1.012 69 G CA 0.049 45.139 45.100 -0.016 0.000 0.749 69 G HN 0.294 nan 8.290 nan 0.000 0.512 70 L N 0.154 121.378 121.223 0.001 0.000 2.305 70 L HA 0.441 4.781 4.340 0.000 0.000 0.281 70 L C 0.919 177.796 176.870 0.012 0.000 1.085 70 L CA -0.591 54.255 54.840 0.011 0.000 0.813 70 L CB 1.214 43.288 42.059 0.025 0.000 1.157 70 L HN 0.294 nan 8.230 nan 0.000 0.436 71 E N 1.472 121.677 120.200 0.008 0.000 2.374 71 E HA 0.174 4.524 4.350 0.000 0.000 0.260 71 E C 0.912 177.517 176.600 0.008 0.000 1.101 71 E CA 0.251 56.655 56.400 0.006 0.000 0.907 71 E CB 1.517 31.219 29.700 0.003 0.000 1.014 71 E HN 0.714 nan 8.360 nan 0.000 0.427 72 A N 4.474 127.297 122.820 0.005 0.000 1.954 72 A HA -0.328 3.992 4.320 0.000 0.000 0.222 72 A C 1.916 179.500 177.584 -0.000 0.000 1.199 72 A CA 2.478 54.517 52.037 0.003 0.000 0.657 72 A CB -0.784 18.215 19.000 -0.002 0.000 0.823 72 A HN 0.831 nan 8.150 nan 0.000 0.463 73 R N -1.190 119.309 120.500 -0.001 0.000 2.189 73 R HA -0.046 4.294 4.340 0.000 0.000 0.223 73 R C 0.117 176.420 176.300 0.005 0.000 1.092 73 R CA 1.480 57.579 56.100 -0.001 0.000 0.989 73 R CB -0.433 29.866 30.300 -0.002 0.000 0.876 73 R HN 0.316 nan 8.270 nan 0.000 0.457 74 D N 0.672 121.077 120.400 0.008 0.000 2.358 74 D HA 0.114 4.754 4.640 0.000 0.000 0.224 74 D C -0.029 176.286 176.300 0.025 0.000 1.123 74 D CA 0.136 54.144 54.000 0.013 0.000 0.833 74 D CB 0.361 41.168 40.800 0.011 0.000 0.946 74 D HN 0.243 nan 8.370 nan 0.000 0.505 75 R N -0.385 120.129 120.500 0.024 0.000 2.782 75 R HA 0.514 4.854 4.340 0.000 0.000 0.258 75 R C -0.084 176.225 176.300 0.015 0.000 1.055 75 R CA -0.575 55.545 56.100 0.033 0.000 1.065 75 R CB 1.163 31.479 30.300 0.026 0.000 1.172 75 R HN -0.194 nan 8.270 nan 0.000 0.510 76 T N 2.562 117.113 114.554 -0.005 0.000 2.767 76 T HA 0.359 4.709 4.350 0.000 0.000 0.288 76 T C 0.092 174.556 174.700 -0.394 0.000 0.963 76 T CA -0.443 61.566 62.100 -0.152 0.000 1.019 76 T CB 0.679 69.477 68.868 -0.118 0.000 0.923 76 T HN 0.167 nan 8.240 nan 0.000 0.468 77 M N 2.776 122.074 119.600 -0.503 0.000 2.598 77 M HA 0.510 4.990 4.480 0.000 0.000 0.317 77 M C -1.137 174.713 176.300 -0.750 0.000 1.201 77 M CA -0.752 54.292 55.300 -0.427 0.000 0.971 77 M CB 1.409 33.871 32.600 -0.229 0.000 1.657 77 M HN 0.582 nan 8.290 nan 0.000 0.470 78 Y N 0.048 120.285 120.300 -0.105 0.000 2.442 78 Y HA 0.491 5.041 4.550 0.000 0.000 0.344 78 Y C -0.135 175.704 175.900 -0.101 0.000 0.976 78 Y CA -0.895 57.133 58.100 -0.120 0.000 1.040 78 Y CB 1.752 40.271 38.460 0.098 0.000 1.228 78 Y HN 0.626 nan 8.280 nan 0.000 0.451 79 E N 1.816 121.994 120.200 -0.037 0.000 2.408 79 E HA 0.625 4.975 4.350 0.000 0.000 0.275 79 E C -2.221 174.377 176.600 -0.003 0.000 0.935 79 E CA -1.231 55.161 56.400 -0.014 0.000 0.775 79 E CB 2.589 32.260 29.700 -0.050 0.000 1.277 79 E HN 0.472 nan 8.360 nan 0.000 0.455 80 L N 2.282 123.550 121.223 0.074 0.000 2.276 80 L HA 0.361 4.701 4.340 0.000 0.000 0.286 80 L C -1.378 175.575 176.870 0.139 0.000 1.024 80 L CA -0.662 54.252 54.840 0.124 0.000 0.826 80 L CB 1.569 43.696 42.059 0.112 0.000 1.211 80 L HN 0.534 nan 8.230 nan 0.000 0.422 81 V N 6.366 126.354 119.914 0.122 0.000 2.364 81 V HA 0.405 4.525 4.120 0.000 0.000 0.272 81 V C 0.182 176.369 176.094 0.155 0.000 1.036 81 V CA -0.605 61.748 62.300 0.088 0.000 0.880 81 V CB 1.091 32.970 31.823 0.093 0.000 0.991 81 V HN 0.457 nan 8.190 nan 0.000 0.460 82 I N 5.384 126.024 120.570 0.116 0.000 2.331 82 I HA 0.466 4.636 4.170 0.000 0.000 0.292 82 I C -0.530 175.684 176.117 0.162 0.000 0.998 82 I CA -0.551 60.904 61.300 0.258 0.000 1.267 82 I CB 0.715 38.975 38.000 0.432 0.000 1.386 82 I HN 0.500 nan 8.210 nan 0.000 0.476 83 Y N 4.426 124.899 120.300 0.287 0.000 2.446 83 Y HA 0.469 5.019 4.550 0.000 0.000 0.345 83 Y C 0.444 176.451 175.900 0.177 0.000 0.984 83 Y CA -0.885 57.351 58.100 0.226 0.000 1.058 83 Y CB 1.831 40.363 38.460 0.121 0.000 1.220 83 Y HN 0.373 nan 8.280 nan 0.000 0.455 84 R N 2.222 122.854 120.500 0.220 0.000 2.248 84 R HA 0.122 4.462 4.340 0.000 0.000 0.328 84 R C 1.113 177.356 176.300 -0.094 0.000 1.067 84 R CA -0.387 55.624 56.100 -0.148 0.000 0.924 84 R CB 0.805 30.997 30.300 -0.181 0.000 1.013 84 R HN 0.713 nan 8.270 nan 0.000 0.454 85 K N 2.956 123.245 120.400 -0.185 0.000 2.152 85 K HA -0.213 4.107 4.320 0.000 0.000 0.206 85 K C 1.422 177.963 176.600 -0.099 0.000 1.048 85 K CA 1.859 58.082 56.287 -0.107 0.000 0.933 85 K CB 0.131 32.559 32.500 -0.119 0.000 0.721 85 K HN 0.593 nan 8.250 nan 0.000 0.447 86 N N 1.038 119.652 118.700 -0.144 0.000 2.289 86 N HA -0.152 4.588 4.740 0.000 0.000 0.184 86 N C -0.586 174.892 175.510 -0.054 0.000 1.016 86 N CA 1.444 54.434 53.050 -0.100 0.000 0.872 86 N CB -0.152 38.262 38.487 -0.121 0.000 0.973 86 N HN 0.291 nan 8.380 nan 0.000 0.433 87 D N -0.935 119.445 120.400 -0.035 0.000 2.362 87 D HA 0.157 4.797 4.640 0.000 0.000 0.232 87 D C -0.484 175.853 176.300 0.063 0.000 1.329 87 D CA -0.517 53.488 54.000 0.008 0.000 0.944 87 D CB 0.012 40.817 40.800 0.008 0.000 1.471 87 D HN -0.036 nan 8.370 nan 0.000 0.533 88 K N 0.501 120.947 120.400 0.075 0.000 2.487 88 K HA 0.010 4.330 4.320 0.000 0.000 0.192 88 K C 0.360 177.048 176.600 0.146 0.000 1.027 88 K CA 0.042 56.426 56.287 0.163 0.000 1.054 88 K CB 0.374 32.897 32.500 0.039 0.000 0.824 88 K HN 0.213 nan 8.250 nan 0.000 0.510 89 D N 1.720 122.172 120.400 0.087 0.000 2.084 89 D HA -0.144 4.496 4.640 0.000 0.000 0.194 89 D C 1.356 177.707 176.300 0.085 0.000 0.990 89 D CA 1.290 55.332 54.000 0.069 0.000 0.826 89 D CB 0.010 40.835 40.800 0.042 0.000 0.971 89 D HN 0.070 nan 8.370 nan 0.000 0.453 90 K N 0.108 120.561 120.400 0.088 0.000 2.519 90 K HA 0.133 4.453 4.320 0.000 0.000 0.196 90 K C 1.081 177.736 176.600 0.093 0.000 1.041 90 K CA 0.587 56.923 56.287 0.081 0.000 0.954 90 K CB 0.071 32.618 32.500 0.078 0.000 0.774 90 K HN 0.259 nan 8.250 nan 0.000 0.480 91 G N 1.027 109.915 108.800 0.148 0.000 2.548 91 G HA2 -0.178 3.782 3.960 0.000 0.000 0.208 91 G HA3 -0.178 3.782 3.960 0.000 0.000 0.208 91 G C -2.859 172.059 174.900 0.030 0.000 1.308 91 G CA -1.131 44.065 45.100 0.159 0.000 0.924 91 G HN -0.055 nan 8.290 nan 0.000 0.540 92 P HA 0.247 nan 4.420 nan 0.000 0.271 92 P C 0.143 177.355 177.300 -0.148 0.000 1.220 92 P CA 0.072 62.825 63.100 -0.578 0.000 0.768 92 P CB 0.674 32.059 31.700 -0.526 0.000 0.848 93 W N 6.048 127.228 121.300 -0.200 0.000 2.381 93 W HA -0.003 4.657 4.660 0.000 0.000 0.301 93 W C -0.076 176.393 176.519 -0.084 0.000 1.205 93 W CA 1.400 58.714 57.345 -0.051 0.000 1.285 93 W CB 0.332 29.847 29.460 0.092 0.000 1.133 93 W HN 0.185 nan 8.180 nan 0.000 0.521 94 K N -0.057 120.234 120.400 -0.182 0.000 2.551 94 K HA 0.392 4.712 4.320 0.000 0.000 0.269 94 K C -1.274 175.187 176.600 -0.232 0.000 0.949 94 K CA -0.927 55.122 56.287 -0.396 0.000 0.849 94 K CB 2.637 34.761 32.500 -0.626 0.000 1.411 94 K HN -0.305 nan 8.250 nan 0.000 0.432 95 R N 1.694 122.004 120.500 -0.317 0.000 2.480 95 R HA 0.363 4.703 4.340 0.000 0.000 0.306 95 R C -1.354 174.766 176.300 -0.301 0.000 0.958 95 R CA -0.682 55.296 56.100 -0.203 0.000 0.861 95 R CB 1.146 31.344 30.300 -0.170 0.000 1.171 95 R HN 0.464 nan 8.270 nan 0.000 0.445 96 Y N 0.944 121.192 120.300 -0.086 0.000 2.341 96 Y HA 0.129 4.679 4.550 0.000 0.000 0.337 96 Y C 0.343 176.192 175.900 -0.085 0.000 1.014 96 Y CA -0.536 57.514 58.100 -0.083 0.000 1.111 96 Y CB 1.436 39.845 38.460 -0.085 0.000 1.194 96 Y HN 0.456 nan 8.280 nan 0.000 0.462 97 D N 4.251 124.694 120.400 0.072 0.000 2.312 97 D HA 0.129 4.769 4.640 0.000 0.000 0.252 97 D C -0.139 176.177 176.300 0.026 0.000 1.150 97 D CA 0.153 54.180 54.000 0.046 0.000 0.870 97 D CB 0.984 41.812 40.800 0.047 0.000 1.153 97 D HN 0.693 nan 8.370 nan 0.000 0.457 98 L N 3.955 125.186 121.223 0.014 0.000 2.965 98 L HA 0.174 4.514 4.340 0.000 0.000 0.254 98 L C 1.422 178.401 176.870 0.182 0.000 1.220 98 L CA -0.333 54.476 54.840 -0.051 0.000 1.023 98 L CB -0.028 42.082 42.059 0.085 0.000 1.355 98 L HN 0.297 nan 8.230 nan 0.000 0.545 99 N N 0.562 119.358 118.700 0.159 0.000 2.402 99 N HA 0.005 4.745 4.740 0.000 0.000 0.174 99 N C 1.875 177.438 175.510 0.089 0.000 1.027 99 N CA 1.029 54.129 53.050 0.083 0.000 0.891 99 N CB 0.340 38.871 38.487 0.073 0.000 1.016 99 N HN 0.313 nan 8.380 nan 0.000 0.439 100 G N 0.796 109.696 108.800 0.167 0.000 2.572 100 G HA2 -0.042 3.918 3.960 0.000 0.000 0.216 100 G HA3 -0.042 3.918 3.960 0.000 0.000 0.216 100 G C 0.736 175.683 174.900 0.078 0.000 1.133 100 G CA 0.213 45.382 45.100 0.115 0.000 0.791 100 G HN 0.149 nan 8.290 nan 0.000 0.538 101 R N -0.501 120.065 120.500 0.110 0.000 2.854 101 R HA 0.376 4.716 4.340 0.000 0.000 0.271 101 R C 0.834 177.131 176.300 -0.005 0.000 0.996 101 R CA 0.023 56.062 56.100 -0.102 0.000 0.961 101 R CB 1.613 31.595 30.300 -0.530 0.000 1.182 101 R HN 0.135 nan 8.270 nan 0.000 0.479 102 S N -1.181 114.517 115.700 -0.003 0.000 2.558 102 S HA 0.038 4.508 4.470 0.000 0.000 0.217 102 S C 0.620 175.345 174.600 0.208 0.000 0.975 102 S CA -0.306 57.984 58.200 0.150 0.000 0.912 102 S CB 0.003 63.260 63.200 0.095 0.000 0.776 102 S HN 0.561 nan 8.310 nan 0.000 0.526 103 C N 0.697 119.977 119.300 -0.033 0.000 3.006 103 C HA 0.731 5.191 4.460 0.000 0.000 0.359 103 C C -2.305 172.496 174.990 -0.316 0.000 1.103 103 C CA -0.926 58.083 59.018 -0.014 0.000 1.286 103 C CB 0.241 28.019 27.740 0.063 0.000 1.694 103 C HN 0.473 nan 8.230 nan 0.000 0.511 104 Y N 4.655 124.990 120.300 0.059 0.000 2.373 104 Y HA 0.595 5.145 4.550 0.000 0.000 0.336 104 Y C -0.231 175.647 175.900 -0.037 0.000 0.979 104 Y CA -0.811 57.303 58.100 0.024 0.000 1.080 104 Y CB 1.590 40.072 38.460 0.036 0.000 1.190 104 Y HN 0.668 nan 8.280 nan 0.000 0.446 105 L N 4.771 126.043 121.223 0.082 0.000 2.281 105 L HA 0.600 4.941 4.340 0.000 0.000 0.285 105 L C -0.926 175.956 176.870 0.020 0.000 1.074 105 L CA -0.337 54.516 54.840 0.021 0.000 0.817 105 L CB 0.571 42.635 42.059 0.008 0.000 1.168 105 L HN 0.449 nan 8.230 nan 0.000 0.434 106 V N 5.247 125.163 119.914 0.003 0.000 2.472 106 V HA 0.962 5.082 4.120 0.000 0.000 0.290 106 V C 0.588 176.691 176.094 0.015 0.000 1.037 106 V CA 0.126 62.414 62.300 -0.021 0.000 0.908 106 V CB 0.855 32.660 31.823 -0.030 0.000 0.985 106 V HN 1.003 nan 8.190 nan 0.000 0.454 107 G N 3.362 112.159 108.800 -0.006 0.000 2.495 107 G HA2 0.438 4.399 3.960 0.000 0.000 0.294 107 G HA3 0.438 4.399 3.960 0.000 0.000 0.294 107 G C -1.265 173.632 174.900 -0.005 0.000 1.397 107 G CA -1.105 44.011 45.100 0.026 0.000 0.790 107 G HN 0.658 nan 8.290 nan 0.000 0.486 108 R N 0.337 120.845 120.500 0.014 0.000 2.484 108 R HA 0.308 4.648 4.340 0.000 0.000 0.293 108 R C -0.532 175.775 176.300 0.011 0.000 1.023 108 R CA 0.474 56.576 56.100 0.004 0.000 1.037 108 R CB 0.332 30.646 30.300 0.024 0.000 0.951 108 R HN 0.553 nan 8.270 nan 0.000 0.418 109 E N 5.588 125.792 120.200 0.007 0.000 2.528 109 E HA 0.081 4.431 4.350 0.000 0.000 0.277 109 E C 0.131 176.749 176.600 0.030 0.000 0.980 109 E CA -0.292 56.124 56.400 0.028 0.000 0.796 109 E CB 0.774 30.501 29.700 0.046 0.000 1.427 109 E HN 0.707 nan 8.360 nan 0.000 0.394 110 L N 2.538 123.779 121.223 0.030 0.000 2.023 110 L HA 0.144 4.484 4.340 0.000 0.000 0.205 110 L C 1.702 178.602 176.870 0.050 0.000 1.073 110 L CA 1.345 56.205 54.840 0.033 0.000 0.745 110 L CB -0.206 41.871 42.059 0.029 0.000 0.900 110 L HN 0.864 nan 8.230 nan 0.000 0.435 111 G N -2.014 106.817 108.800 0.051 0.000 2.176 111 G HA2 -0.314 3.646 3.960 0.000 0.000 0.253 111 G HA3 -0.314 3.646 3.960 0.000 0.000 0.253 111 G C 0.233 175.162 174.900 0.047 0.000 0.979 111 G CA 0.356 45.491 45.100 0.058 0.000 0.641 111 G HN 0.684 nan 8.290 nan 0.000 0.530 123 E N 1.583 121.796 120.200 0.022 0.000 2.418 123 E HA 0.400 4.750 4.350 0.000 0.000 0.261 123 E C -0.463 176.151 176.600 0.022 0.000 1.070 123 E CA -0.665 55.748 56.400 0.023 0.000 0.931 123 E CB 0.777 30.492 29.700 0.026 0.000 0.954 123 E HN 0.448 nan 8.360 nan 0.000 0.439 124 I N 2.834 123.417 120.570 0.022 0.000 2.330 124 I HA 0.114 4.284 4.170 0.000 0.000 0.289 124 I C -1.120 175.012 176.117 0.024 0.000 1.001 124 I CA -0.921 60.392 61.300 0.022 0.000 1.193 124 I CB 1.327 39.338 38.000 0.019 0.000 1.345 124 I HN 0.426 nan 8.210 nan 0.000 0.461 125 V N 8.380 128.310 119.914 0.027 0.000 2.455 125 V HA 0.147 4.267 4.120 0.000 0.000 0.273 125 V C 0.813 176.924 176.094 0.028 0.000 1.045 125 V CA -0.071 62.246 62.300 0.030 0.000 0.976 125 V CB 1.000 32.844 31.823 0.035 0.000 0.993 125 V HN 0.708 nan 8.190 nan 0.000 0.475 126 V N 3.761 123.691 119.914 0.027 0.000 3.048 126 V HA 0.262 4.382 4.120 0.000 0.000 0.241 126 V C 1.295 177.404 176.094 0.026 0.000 1.129 126 V CA 0.883 63.199 62.300 0.025 0.000 1.128 126 V CB 0.153 31.990 31.823 0.023 0.000 0.849 126 V HN 0.858 nan 8.190 nan 0.000 0.475 127 A N 0.556 123.391 122.820 0.025 0.000 2.386 127 A HA 0.166 4.486 4.320 0.000 0.000 0.248 127 A C 0.983 178.583 177.584 0.027 0.000 1.082 127 A CA 0.130 52.179 52.037 0.021 0.000 0.789 127 A CB 0.027 19.033 19.000 0.009 0.000 1.025 127 A HN 0.402 nan 8.150 nan 0.000 0.490 128 D N 0.311 120.731 120.400 0.033 0.000 2.183 128 D HA 0.054 4.694 4.640 0.000 0.000 0.205 128 D C 0.115 176.421 176.300 0.011 0.000 0.962 128 D CA 1.367 55.406 54.000 0.064 0.000 0.849 128 D CB 0.146 41.021 40.800 0.126 0.000 0.978 128 D HN 0.506 nan 8.370 nan 0.000 0.488 129 I N 1.415 121.923 120.570 -0.103 0.000 2.428 129 I HA 0.283 4.453 4.170 0.000 0.000 0.279 129 I C 0.404 176.411 176.117 -0.183 0.000 1.040 129 I CA -0.613 60.465 61.300 -0.371 0.000 1.171 129 I CB 1.883 39.526 38.000 -0.596 0.000 1.312 129 I HN -0.236 nan 8.210 nan 0.000 0.470 130 G N 7.250 116.013 108.800 -0.063 0.000 2.372 130 G HA2 0.621 4.581 3.960 0.000 0.000 0.283 130 G HA3 0.621 4.581 3.960 0.000 0.000 0.283 130 G C -0.477 174.433 174.900 0.017 0.000 1.177 130 G CA -0.280 44.820 45.100 -0.000 0.000 0.842 130 G HN 0.334 nan 8.290 nan 0.000 0.503 131 I N 2.978 123.520 120.570 -0.047 0.000 2.465 131 I HA 0.293 4.463 4.170 0.000 0.000 0.291 131 I C -2.247 173.762 176.117 -0.181 0.000 1.014 131 I CA -3.125 58.080 61.300 -0.159 0.000 1.093 131 I CB 2.268 40.156 38.000 -0.187 0.000 1.267 131 I HN 0.229 nan 8.210 nan 0.000 0.431 132 P HA 0.138 nan 4.420 nan 0.000 0.238 132 P C -0.214 177.074 177.300 -0.020 0.000 1.714 132 P CA 0.176 63.185 63.100 -0.152 0.000 0.908 132 P CB -0.153 31.436 31.700 -0.185 0.000 1.893 133 E N 0.400 120.584 120.200 -0.025 0.000 2.113 133 E HA 0.093 4.443 4.350 0.000 0.000 0.273 133 E C 0.932 177.545 176.600 0.022 0.000 0.924 133 E CA -0.386 56.037 56.400 0.039 0.000 0.764 133 E CB 0.615 30.316 29.700 0.003 0.000 1.104 133 E HN 0.085 nan 8.360 nan 0.000 0.406 134 E N 1.922 122.143 120.200 0.035 0.000 2.152 134 E HA -0.130 4.220 4.350 0.000 0.000 0.192 134 E C 0.937 177.561 176.600 0.040 0.000 0.983 134 E CA 1.459 57.879 56.400 0.032 0.000 0.818 134 E CB 0.309 30.026 29.700 0.030 0.000 0.758 134 E HN 0.669 nan 8.360 nan 0.000 0.467 135 T N -1.147 113.433 114.554 0.044 0.000 3.148 135 T HA 0.020 4.370 4.350 0.000 0.000 0.253 135 T C 0.922 175.675 174.700 0.088 0.000 1.134 135 T CA 0.192 62.330 62.100 0.064 0.000 1.051 135 T CB -0.025 68.885 68.868 0.070 0.000 0.959 135 T HN 0.073 nan 8.240 nan 0.000 0.525 136 S N 0.974 116.704 115.700 0.051 0.000 2.585 136 S HA 0.601 5.071 4.470 0.000 0.000 0.277 136 S C -0.023 174.687 174.600 0.183 0.000 1.241 136 S CA -0.816 57.428 58.200 0.073 0.000 1.041 136 S CB 1.389 64.497 63.200 -0.153 0.000 0.987 136 S HN 0.242 nan 8.310 nan 0.000 0.512 137 S N 1.412 117.348 115.700 0.394 0.000 2.617 137 S HA 0.262 4.732 4.470 0.000 0.000 0.269 137 S C 1.112 175.789 174.600 0.128 0.000 1.292 137 S CA -0.774 57.537 58.200 0.184 0.000 1.010 137 S CB 1.154 64.402 63.200 0.080 0.000 0.944 137 S HN 0.857 nan 8.310 nan 0.000 0.536 138 K N 1.179 121.620 120.400 0.068 0.000 2.074 138 K HA -0.118 4.202 4.320 0.000 0.000 0.209 138 K C 0.294 176.922 176.600 0.048 0.000 1.048 138 K CA 1.668 57.984 56.287 0.047 0.000 0.926 138 K CB 0.037 32.556 32.500 0.032 0.000 0.713 138 K HN 0.589 nan 8.250 nan 0.000 0.444 139 Q N -0.672 119.153 119.800 0.042 0.000 2.607 139 Q HA 0.093 4.433 4.340 0.000 0.000 0.247 139 Q C -0.558 175.456 176.000 0.023 0.000 1.033 139 Q CA -0.235 55.584 55.803 0.028 0.000 0.769 139 Q CB 1.206 29.948 28.738 0.007 0.000 1.169 139 Q HN 0.346 nan 8.270 nan 0.000 0.508 140 H N 0.507 119.559 119.070 -0.030 0.000 2.300 140 H HA 0.099 4.655 4.556 0.000 0.000 0.312 140 H C 0.621 175.919 175.328 -0.051 0.000 1.057 140 H CA 1.378 57.405 56.048 -0.034 0.000 1.380 140 H CB 0.679 30.425 29.762 -0.027 0.000 1.424 140 H HN 0.698 nan 8.280 nan 0.000 0.534 141 C N 0.037 119.403 119.300 0.111 0.000 3.241 141 C HA 0.702 5.162 4.460 0.000 0.000 0.312 141 C C -0.660 174.305 174.990 -0.042 0.000 1.350 141 C CA -0.646 58.379 59.018 0.013 0.000 1.415 141 C CB 1.220 29.003 27.740 0.072 0.000 1.770 141 C HN 0.337 nan 8.230 nan 0.000 0.466 142 V N -0.394 119.454 119.914 -0.111 0.000 2.628 142 V HA 0.747 4.867 4.120 0.000 0.000 0.306 142 V C -0.550 175.509 176.094 -0.059 0.000 1.045 142 V CA -0.687 61.529 62.300 -0.140 0.000 0.905 142 V CB 1.521 33.089 31.823 -0.425 0.000 0.997 142 V HN 0.902 nan 8.190 nan 0.000 0.436 143 I N 3.398 123.960 120.570 -0.013 0.000 2.330 143 I HA 0.544 4.714 4.170 0.000 0.000 0.289 143 I C -0.359 175.741 176.117 -0.028 0.000 1.001 143 I CA -0.176 61.087 61.300 -0.061 0.000 1.193 143 I CB 1.600 39.569 38.000 -0.051 0.000 1.345 143 I HN 0.800 nan 8.210 nan 0.000 0.461 144 Q N 6.546 126.282 119.800 -0.107 0.000 2.330 144 Q HA 0.505 4.845 4.340 0.000 0.000 0.269 144 Q C -1.707 174.172 176.000 -0.202 0.000 1.022 144 Q CA -0.333 55.446 55.803 -0.041 0.000 0.796 144 Q CB 1.371 30.154 28.738 0.075 0.000 1.271 144 Q HN 0.402 nan 8.270 nan 0.000 0.450 145 F N 2.657 122.619 119.950 0.020 0.000 2.399 145 F HA 0.629 5.156 4.527 0.000 0.000 0.334 145 F C 0.342 176.125 175.800 -0.027 0.000 1.097 145 F CA -0.373 57.604 58.000 -0.037 0.000 1.076 145 F CB 1.430 40.391 39.000 -0.065 0.000 1.162 145 F HN 0.368 nan 8.300 nan 0.000 0.495 146 R N 1.174 121.772 120.500 0.164 0.000 2.651 146 R HA 0.249 4.589 4.340 0.000 0.000 0.278 146 R C -1.312 175.040 176.300 0.086 0.000 1.010 146 R CA -1.171 54.983 56.100 0.090 0.000 0.896 146 R CB 1.666 31.977 30.300 0.018 0.000 1.211 146 R HN 0.398 nan 8.270 nan 0.000 0.456 147 N N 2.199 120.957 118.700 0.096 0.000 2.602 147 N HA 0.081 4.821 4.740 0.000 0.000 0.238 147 N C -0.912 174.666 175.510 0.114 0.000 1.084 147 N CA -0.200 52.937 53.050 0.144 0.000 0.952 147 N CB 0.865 39.491 38.487 0.231 0.000 1.244 147 N HN 0.345 nan 8.380 nan 0.000 0.512 148 V N 5.594 125.570 119.914 0.103 0.000 2.276 148 V HA 0.204 4.324 4.120 0.000 0.000 0.249 148 V C 0.808 176.956 176.094 0.091 0.000 1.160 148 V CA -0.411 61.942 62.300 0.088 0.000 1.042 148 V CB -0.953 30.935 31.823 0.108 0.000 1.224 148 V HN 0.743 nan 8.190 nan 0.000 0.496 149 R N 2.993 123.543 120.500 0.083 0.000 3.422 149 R HA -0.218 4.122 4.340 0.000 0.000 0.267 149 R C 1.206 177.564 176.300 0.097 0.000 1.074 149 R CA 0.566 56.712 56.100 0.075 0.000 0.718 149 R CB -1.766 28.568 30.300 0.057 0.000 1.157 149 R HN 1.262 nan 8.270 nan 0.000 0.440 150 G N -0.757 108.129 108.800 0.144 0.000 2.176 150 G HA2 -0.275 3.686 3.960 0.000 0.000 0.232 150 G HA3 -0.275 3.686 3.960 0.000 0.000 0.232 150 G C 0.136 175.202 174.900 0.276 0.000 0.986 150 G CA 0.061 45.274 45.100 0.188 0.000 0.643 150 G HN 0.353 nan 8.290 nan 0.000 0.522 151 I N 0.988 121.683 120.570 0.208 0.000 2.418 151 I HA 0.454 4.624 4.170 0.000 0.000 0.287 151 I C 0.050 176.165 176.117 -0.003 0.000 1.008 151 I CA -1.168 60.217 61.300 0.141 0.000 1.104 151 I CB 1.758 39.812 38.000 0.090 0.000 1.264 151 I HN 0.038 nan 8.210 nan 0.000 0.438 152 L N 8.190 129.252 121.223 -0.269 0.000 2.433 152 L HA 0.274 4.614 4.340 0.000 0.000 0.275 152 L C -0.421 176.360 176.870 -0.149 0.000 1.128 152 L CA 0.783 55.345 54.840 -0.464 0.000 0.875 152 L CB -0.314 41.190 42.059 -0.925 0.000 1.171 152 L HN 0.515 nan 8.230 nan 0.000 0.463 153 K N 4.388 124.734 120.400 -0.090 0.000 2.435 153 K HA 0.533 4.853 4.320 0.000 0.000 0.251 153 K C -1.552 174.863 176.600 -0.308 0.000 0.954 153 K CA -0.763 55.408 56.287 -0.194 0.000 0.820 153 K CB 2.112 34.475 32.500 -0.227 0.000 1.292 153 K HN 0.589 nan 8.250 nan 0.000 0.436 154 C N 2.314 121.241 119.300 -0.621 0.000 2.456 154 C HA 0.702 5.162 4.460 0.000 0.000 0.325 154 C C -1.382 173.016 174.990 -0.986 0.000 1.217 154 C CA -0.446 58.052 59.018 -0.866 0.000 1.687 154 C CB -0.147 26.938 27.740 -1.091 0.000 2.270 154 C HN 0.769 nan 8.230 nan 0.000 0.499 155 Y N 2.533 122.523 120.300 -0.517 0.000 2.553 155 Y HA 0.655 5.205 4.550 0.000 0.000 0.347 155 Y C -0.060 175.721 175.900 -0.197 0.000 1.019 155 Y CA -0.763 57.164 58.100 -0.288 0.000 1.032 155 Y CB 1.694 40.031 38.460 -0.206 0.000 1.284 155 Y HN 0.517 nan 8.280 nan 0.000 0.466 156 V N 4.272 124.232 119.914 0.077 0.000 2.628 156 V HA 0.680 4.801 4.120 0.000 0.000 0.306 156 V C -1.084 175.066 176.094 0.094 0.000 1.045 156 V CA -0.771 61.549 62.300 0.033 0.000 0.905 156 V CB 1.734 33.527 31.823 -0.050 0.000 0.997 156 V HN 0.838 nan 8.190 nan 0.000 0.436 157 M N 5.756 125.357 119.600 0.001 0.000 2.213 157 M HA 0.442 4.922 4.480 0.000 0.000 0.286 157 M C -1.210 175.017 176.300 -0.122 0.000 1.008 157 M CA -0.552 54.668 55.300 -0.133 0.000 0.937 157 M CB 1.550 33.924 32.600 -0.378 0.000 1.600 157 M HN 0.833 nan 8.290 nan 0.000 0.450 158 D N 4.914 125.248 120.400 -0.110 0.000 2.350 158 D HA 0.186 4.826 4.640 0.000 0.000 0.249 158 D C -0.463 175.751 176.300 -0.144 0.000 1.119 158 D CA -0.111 53.821 54.000 -0.114 0.000 0.886 158 D CB 1.034 41.771 40.800 -0.106 0.000 1.195 158 D HN 0.771 nan 8.370 nan 0.000 0.437 159 L N 3.356 124.485 121.223 -0.157 0.000 3.035 159 L HA 0.097 4.437 4.340 0.000 0.000 0.232 159 L C -0.046 176.744 176.870 -0.134 0.000 1.341 159 L CA -0.384 54.378 54.840 -0.129 0.000 1.177 159 L CB -0.339 41.660 42.059 -0.100 0.000 1.555 159 L HN 0.384 nan 8.230 nan 0.000 0.473 160 D N 0.539 120.855 120.400 -0.140 0.000 2.697 160 D HA -0.153 4.487 4.640 0.000 0.000 0.238 160 D C 0.659 176.869 176.300 -0.149 0.000 1.152 160 D CA 1.089 55.015 54.000 -0.124 0.000 0.666 160 D CB -0.708 40.041 40.800 -0.086 0.000 1.037 160 D HN 0.600 nan 8.370 nan 0.000 0.423 161 S N -2.018 113.535 115.700 -0.245 0.000 2.584 161 S HA 0.334 4.804 4.470 0.000 0.000 0.270 161 S C 1.702 176.201 174.600 -0.169 0.000 1.346 161 S CA -0.037 57.973 58.200 -0.316 0.000 1.018 161 S CB 1.816 64.518 63.200 -0.830 0.000 0.899 161 S HN 0.110 nan 8.310 nan 0.000 0.542 162 S N 2.205 117.850 115.700 -0.092 0.000 2.359 162 S HA -0.126 4.344 4.470 0.000 0.000 0.224 162 S C 1.517 176.118 174.600 0.001 0.000 1.035 162 S CA 1.494 59.679 58.200 -0.024 0.000 1.018 162 S CB -0.573 62.635 63.200 0.013 0.000 0.876 162 S HN 0.810 nan 8.310 nan 0.000 0.448 163 N N 0.393 119.112 118.700 0.032 0.000 2.388 163 N HA 0.270 5.010 4.740 0.000 0.000 0.176 163 N C 0.875 176.398 175.510 0.021 0.000 1.062 163 N CA 0.864 53.955 53.050 0.070 0.000 0.895 163 N CB 0.362 38.931 38.487 0.137 0.000 1.018 163 N HN 0.479 nan 8.380 nan 0.000 0.456 164 G N -0.242 108.552 108.800 -0.009 0.000 2.662 164 G HA2 -0.151 3.809 3.960 0.000 0.000 0.686 164 G HA3 -0.151 3.809 3.960 0.000 0.000 0.686 164 G C -0.986 173.987 174.900 0.122 0.000 1.271 164 G CA -0.693 44.389 45.100 -0.030 0.000 0.816 164 G HN 0.085 nan 8.290 nan 0.000 0.608 165 T N -0.026 114.570 114.554 0.070 0.000 2.856 165 T HA 0.627 4.977 4.350 0.000 0.000 0.283 165 T C -0.239 174.467 174.700 0.010 0.000 1.008 165 T CA -0.206 61.959 62.100 0.109 0.000 0.997 165 T CB 1.716 70.655 68.868 0.117 0.000 0.992 165 T HN 0.903 nan 8.240 nan 0.000 0.454 166 C N 2.879 122.181 119.300 0.003 0.000 2.456 166 C HA 0.770 5.230 4.460 0.000 0.000 0.325 166 C C -0.552 174.435 174.990 -0.005 0.000 1.217 166 C CA -0.796 58.210 59.018 -0.019 0.000 1.687 166 C CB 0.780 28.502 27.740 -0.030 0.000 2.270 166 C HN 0.796 nan 8.230 nan 0.000 0.499 167 L N 4.740 125.958 121.223 -0.009 0.000 2.343 167 L HA 0.507 4.847 4.340 0.000 0.000 0.278 167 L C 0.083 176.953 176.870 0.000 0.000 0.996 167 L CA 0.361 55.199 54.840 -0.002 0.000 0.831 167 L CB 0.370 42.423 42.059 -0.010 0.000 1.232 167 L HN 0.754 nan 8.230 nan 0.000 0.413 168 N N 3.920 122.625 118.700 0.009 0.000 2.727 168 N HA -0.277 4.464 4.740 0.000 0.000 0.249 168 N C 0.306 175.817 175.510 0.002 0.000 1.048 168 N CA 1.210 54.265 53.050 0.009 0.000 0.714 168 N CB -1.248 37.245 38.487 0.010 0.000 0.959 168 N HN 0.872 nan 8.380 nan 0.000 0.544 169 N N -2.118 116.581 118.700 -0.001 0.000 2.776 169 N HA -0.189 4.551 4.740 0.000 0.000 0.250 169 N C -1.476 174.024 175.510 -0.016 0.000 1.112 169 N CA 1.203 54.249 53.050 -0.006 0.000 0.733 169 N CB -0.783 37.705 38.487 0.001 0.000 1.097 169 N HN 0.275 nan 8.380 nan 0.000 0.558 170 V N 0.263 120.163 119.914 -0.022 0.000 2.483 170 V HA 0.423 4.543 4.120 0.000 0.000 0.297 170 V C 0.401 176.467 176.094 -0.045 0.000 1.027 170 V CA -0.945 61.337 62.300 -0.031 0.000 0.855 170 V CB 1.751 33.563 31.823 -0.018 0.000 0.995 170 V HN 0.053 nan 8.190 nan 0.000 0.424 171 V N 7.496 127.366 119.914 -0.073 0.000 2.673 171 V HA 0.264 4.384 4.120 0.000 0.000 0.303 171 V C 0.245 176.303 176.094 -0.059 0.000 1.046 171 V CA 0.351 62.599 62.300 -0.087 0.000 1.126 171 V CB 0.763 32.498 31.823 -0.145 0.000 0.934 171 V HN 0.752 nan 8.190 nan 0.000 0.487 172 I N 5.878 126.418 120.570 -0.050 0.000 2.676 172 I HA 0.733 4.903 4.170 0.000 0.000 0.309 172 I C -2.315 173.772 176.117 -0.050 0.000 0.990 172 I CA -2.320 58.956 61.300 -0.040 0.000 1.168 172 I CB 1.808 39.791 38.000 -0.029 0.000 1.343 172 I HN 0.432 nan 8.210 nan 0.000 0.482 173 P HA 0.278 nan 4.420 nan 0.000 0.277 173 P C -0.096 177.163 177.300 -0.068 0.000 1.240 173 P CA -0.054 63.014 63.100 -0.053 0.000 0.798 173 P CB 0.943 32.617 31.700 -0.043 0.000 0.979 174 G N -0.024 108.730 108.800 -0.077 0.000 2.572 174 G HA2 0.390 4.350 3.960 0.000 0.000 0.261 174 G HA3 0.390 4.350 3.960 0.000 0.000 0.261 174 G C 0.470 175.307 174.900 -0.105 0.000 1.197 174 G CA -0.034 45.008 45.100 -0.096 0.000 0.870 174 G HN 0.745 nan 8.290 nan 0.000 0.548 175 A N -0.554 122.187 122.820 -0.133 0.000 2.899 175 A HA -0.181 4.139 4.320 0.000 0.000 0.257 175 A C 0.832 178.299 177.584 -0.195 0.000 1.335 175 A CA 1.850 53.795 52.037 -0.153 0.000 0.924 175 A CB -1.689 17.247 19.000 -0.107 0.000 1.105 175 A HN 1.000 nan 8.150 nan 0.000 0.765 176 R N -1.115 119.262 120.500 -0.205 0.000 2.621 176 R HA 0.547 4.887 4.340 0.000 0.000 0.284 176 R C -1.256 174.925 176.300 -0.199 0.000 0.998 176 R CA -0.693 55.293 56.100 -0.190 0.000 0.895 176 R CB 0.842 31.090 30.300 -0.085 0.000 1.195 176 R HN 0.258 nan 8.270 nan 0.000 0.450 177 Y N 4.108 124.374 120.300 -0.056 0.000 2.465 177 Y HA 0.174 4.724 4.550 0.000 0.000 0.331 177 Y C 0.499 176.432 175.900 0.054 0.000 1.102 177 Y CA 0.029 58.103 58.100 -0.044 0.000 1.358 177 Y CB 0.616 38.924 38.460 -0.253 0.000 1.213 177 Y HN 0.247 nan 8.280 nan 0.000 0.525 178 I N 3.441 124.172 120.570 0.268 0.000 2.389 178 I HA 0.170 4.340 4.170 0.000 0.000 0.288 178 I C 0.210 176.435 176.117 0.180 0.000 0.999 178 I CA -1.244 60.165 61.300 0.181 0.000 1.129 178 I CB 1.368 39.405 38.000 0.062 0.000 1.288 178 I HN 0.623 nan 8.210 nan 0.000 0.444 179 E N 5.874 126.144 120.200 0.117 0.000 2.414 179 E HA 0.201 4.551 4.350 0.000 0.000 0.263 179 E C -1.085 175.357 176.600 -0.264 0.000 1.000 179 E CA -0.152 56.096 56.400 -0.254 0.000 0.914 179 E CB 0.827 30.386 29.700 -0.236 0.000 0.948 179 E HN 0.438 nan 8.360 nan 0.000 0.444 180 L N 4.408 125.361 121.223 -0.451 0.000 2.322 180 L HA 0.515 4.855 4.340 0.000 0.000 0.279 180 L C 0.270 176.991 176.870 -0.248 0.000 1.036 180 L CA -0.602 53.982 54.840 -0.427 0.000 0.807 180 L CB 1.555 43.077 42.059 -0.896 0.000 1.226 180 L HN 0.538 nan 8.230 nan 0.000 0.433 181 R N 1.089 121.588 120.500 -0.001 0.000 2.750 181 R HA 0.357 4.697 4.340 0.000 0.000 0.281 181 R C -0.568 175.940 176.300 0.347 0.000 0.972 181 R CA -0.508 55.690 56.100 0.162 0.000 0.912 181 R CB 2.098 32.442 30.300 0.073 0.000 1.187 181 R HN 0.623 nan 8.270 nan 0.000 0.464 182 S N 1.361 117.247 115.700 0.309 0.000 2.563 182 S HA 0.249 4.719 4.470 0.000 0.000 0.294 182 S C 1.069 175.744 174.600 0.124 0.000 1.279 182 S CA 1.716 60.014 58.200 0.162 0.000 1.069 182 S CB 0.227 63.451 63.200 0.040 0.000 0.828 182 S HN 0.937 nan 8.310 nan 0.000 0.497 183 G N 4.051 112.910 108.800 0.099 0.000 2.213 183 G HA2 -0.191 3.769 3.960 0.000 0.000 0.236 183 G HA3 -0.191 3.769 3.960 0.000 0.000 0.236 183 G C -0.228 174.735 174.900 0.105 0.000 0.991 183 G CA 0.079 45.226 45.100 0.079 0.000 0.629 183 G HN 0.719 nan 8.290 nan 0.000 0.517 184 D N 0.515 121.012 120.400 0.162 0.000 2.443 184 D HA 0.418 5.058 4.640 0.000 0.000 0.239 184 D C 0.480 176.854 176.300 0.123 0.000 1.136 184 D CA 0.387 54.461 54.000 0.124 0.000 0.879 184 D CB 1.648 42.511 40.800 0.105 0.000 1.195 184 D HN 0.223 nan 8.370 nan 0.000 0.443 185 V N 3.925 123.884 119.914 0.076 0.000 2.357 185 V HA 0.292 4.412 4.120 0.000 0.000 0.284 185 V C 0.312 176.439 176.094 0.055 0.000 1.018 185 V CA -0.732 61.612 62.300 0.073 0.000 0.841 185 V CB 1.121 32.972 31.823 0.045 0.000 0.991 185 V HN 0.294 nan 8.190 nan 0.000 0.437 186 L N 5.111 126.373 121.223 0.065 0.000 2.309 186 L HA 0.758 5.098 4.340 0.000 0.000 0.282 186 L C 0.380 177.273 176.870 0.038 0.000 1.036 186 L CA -0.189 54.674 54.840 0.040 0.000 0.806 186 L CB 2.033 44.112 42.059 0.032 0.000 1.220 186 L HN 0.785 nan 8.230 nan 0.000 0.429 187 T N -0.383 114.182 114.554 0.017 0.000 2.900 187 T HA 0.516 4.866 4.350 0.000 0.000 0.295 187 T C 0.113 174.793 174.700 -0.034 0.000 1.044 187 T CA -0.813 61.291 62.100 0.006 0.000 0.995 187 T CB 1.604 70.481 68.868 0.014 0.000 1.072 187 T HN 0.407 nan 8.240 nan 0.000 0.473 188 L N 1.592 122.757 121.223 -0.097 0.000 2.851 188 L HA 0.460 4.800 4.340 0.000 0.000 0.237 188 L C 0.767 177.575 176.870 -0.104 0.000 1.257 188 L CA -0.302 54.365 54.840 -0.288 0.000 1.061 188 L CB -0.460 41.253 42.059 -0.577 0.000 1.372 188 L HN 0.826 nan 8.230 nan 0.000 0.493 189 S N -0.942 114.767 115.700 0.016 0.000 2.588 189 S HA 0.166 4.636 4.470 0.000 0.000 0.269 189 S C 0.510 175.086 174.600 -0.040 0.000 1.157 189 S CA -0.583 57.647 58.200 0.050 0.000 0.824 189 S CB 2.040 65.284 63.200 0.074 0.000 1.126 189 S HN 0.337 nan 8.310 nan 0.000 0.464 190 E N 0.560 120.660 120.200 -0.168 0.000 2.216 190 E HA 0.083 4.434 4.350 0.000 0.000 0.192 190 E C -0.694 175.549 176.600 -0.594 0.000 0.988 190 E CA 0.824 56.943 56.400 -0.468 0.000 0.834 190 E CB 0.116 29.351 29.700 -0.775 0.000 0.772 190 E HN 0.536 nan 8.360 nan 0.000 0.479 191 F N 0.522 120.483 119.950 0.019 0.000 2.480 191 F HA 0.288 4.816 4.527 0.000 0.000 0.329 191 F C 1.112 176.915 175.800 0.005 0.000 1.091 191 F CA -0.892 57.114 58.000 0.009 0.000 0.972 191 F CB 1.506 40.510 39.000 0.007 0.000 1.150 191 F HN -0.151 nan 8.300 nan 0.000 0.467 192 E N 0.949 121.256 120.200 0.179 0.000 2.058 192 E HA -0.265 4.086 4.350 0.000 0.000 0.194 192 E C 1.621 178.265 176.600 0.073 0.000 0.997 192 E CA 1.648 58.103 56.400 0.091 0.000 0.801 192 E CB -0.101 29.637 29.700 0.064 0.000 0.746 192 E HN 0.794 nan 8.360 nan 0.000 0.450 193 E N 0.644 120.893 120.200 0.082 0.000 2.273 193 E HA -0.220 4.130 4.350 0.000 0.000 0.198 193 E C 0.868 177.489 176.600 0.036 0.000 1.002 193 E CA 1.207 57.630 56.400 0.038 0.000 0.828 193 E CB 0.139 29.847 29.700 0.015 0.000 0.747 193 E HN 0.205 nan 8.360 nan 0.000 0.491 194 D N -0.026 120.417 120.400 0.072 0.000 2.354 194 D HA -0.001 4.639 4.640 0.000 0.000 0.209 194 D C -0.183 176.140 176.300 0.038 0.000 1.015 194 D CA 0.211 54.248 54.000 0.062 0.000 0.867 194 D CB 0.004 40.869 40.800 0.108 0.000 0.933 194 D HN 0.051 nan 8.370 nan 0.000 0.520 195 N N 1.451 120.168 118.700 0.028 0.000 2.426 195 N HA 0.093 4.833 4.740 0.000 0.000 0.275 195 N C 0.196 175.679 175.510 -0.045 0.000 1.019 195 N CA -0.079 52.977 53.050 0.009 0.000 0.941 195 N CB 1.905 40.403 38.487 0.018 0.000 1.123 195 N HN -0.111 nan 8.380 nan 0.000 0.486 196 D N 0.709 121.059 120.400 -0.084 0.000 2.423 196 D HA 0.062 4.703 4.640 0.000 0.000 0.208 196 D C -0.279 175.686 176.300 -0.558 0.000 1.068 196 D CA 0.790 54.599 54.000 -0.319 0.000 0.860 196 D CB 0.461 41.019 40.800 -0.404 0.000 0.992 196 D HN 0.467 nan 8.370 nan 0.000 0.504 197 Y N 0.611 120.873 120.300 -0.064 0.000 2.524 197 Y HA 0.462 5.013 4.550 0.000 0.000 0.344 197 Y C 0.144 176.057 175.900 0.020 0.000 1.012 197 Y CA -0.948 57.132 58.100 -0.033 0.000 1.068 197 Y CB 1.820 40.239 38.460 -0.068 0.000 1.249 197 Y HN -0.387 nan 8.280 nan 0.000 0.468 198 E N 2.021 122.369 120.200 0.247 0.000 2.224 198 E HA 0.462 4.812 4.350 0.000 0.000 0.265 198 E C -1.751 175.000 176.600 0.252 0.000 0.878 198 E CA -0.893 55.624 56.400 0.194 0.000 0.759 198 E CB 1.779 31.567 29.700 0.148 0.000 1.164 198 E HN 0.302 nan 8.360 nan 0.000 0.414 199 L N 4.538 125.870 121.223 0.182 0.000 2.283 199 L HA 0.408 4.748 4.340 0.000 0.000 0.281 199 L C -0.514 176.463 176.870 0.178 0.000 1.033 199 L CA -0.106 54.840 54.840 0.177 0.000 0.848 199 L CB 0.555 42.678 42.059 0.107 0.000 1.226 199 L HN 0.497 nan 8.230 nan 0.000 0.429 200 I N 3.279 123.981 120.570 0.221 0.000 2.307 200 I HA 0.223 4.393 4.170 0.000 0.000 0.289 200 I C -0.140 176.099 176.117 0.202 0.000 1.021 200 I CA -0.609 60.814 61.300 0.205 0.000 1.224 200 I CB 0.810 38.940 38.000 0.215 0.000 1.376 200 I HN 0.398 nan 8.210 nan 0.000 0.470 201 F N 8.372 128.359 119.950 0.061 0.000 2.504 201 F HA 0.379 4.906 4.527 0.000 0.000 0.369 201 F C -0.287 175.554 175.800 0.069 0.000 1.082 201 F CA 0.116 58.148 58.000 0.054 0.000 1.216 201 F CB 0.443 39.453 39.000 0.017 0.000 1.108 201 F HN 0.327 nan 8.300 nan 0.000 0.554 202 M N 5.270 124.487 119.600 -0.637 0.000 2.446 202 M HA 0.278 4.759 4.480 0.000 0.000 0.294 202 M C -1.011 174.921 176.300 -0.613 0.000 1.158 202 M CA -0.818 54.186 55.300 -0.492 0.000 0.899 202 M CB 2.010 34.478 32.600 -0.219 0.000 1.687 202 M HN 0.483 nan 8.290 nan 0.000 0.455 203 N N 1.036 119.454 118.700 -0.469 0.000 2.524 203 N HA 0.654 5.394 4.740 0.000 0.000 0.283 203 N C -1.032 174.118 175.510 -0.600 0.000 1.142 203 N CA -0.251 52.476 53.050 -0.539 0.000 0.984 203 N CB 1.420 39.668 38.487 -0.397 0.000 1.155 203 N HN 0.358 nan 8.380 nan 0.000 0.467 204 V N 1.617 121.117 119.914 -0.689 0.000 2.638 204 V HA 0.392 4.513 4.120 0.000 0.000 0.306 204 V C -0.417 175.342 176.094 -0.559 0.000 1.052 204 V CA -0.626 61.353 62.300 -0.535 0.000 0.885 204 V CB 1.404 33.045 31.823 -0.304 0.000 0.999 204 V HN 0.736 nan 8.190 nan 0.000 0.424 205 H N 0.684 119.681 119.070 -0.121 0.000 3.315 205 H HA 0.660 5.216 4.556 0.000 0.000 0.280 205 H C 1.193 176.480 175.328 -0.068 0.000 1.664 205 H CA 0.047 56.038 56.048 -0.094 0.000 1.531 205 H CB 0.261 29.979 29.762 -0.073 0.000 1.673 205 H HN 1.038 nan 8.280 nan 0.000 0.857 206 H N -2.566 116.570 119.070 0.109 0.000 2.636 206 H HA -0.001 4.555 4.556 0.000 0.000 0.312 206 H C 0.063 175.396 175.328 0.009 0.000 1.106 206 H CA 2.164 58.234 56.048 0.038 0.000 1.139 206 H CB -2.770 27.011 29.762 0.031 0.000 1.423 206 H HN 1.206 nan 8.280 nan 0.000 0.407 207 H N 0.000 119.071 119.070 0.001 0.000 2.539 207 H HA 0.000 4.556 4.556 0.000 0.000 0.296 207 H CA 0.000 nan 56.048 nan 0.000 1.023 207 H CB 0.000 nan 29.762 nan 0.000 1.292 207 H HN 0.000 nan 8.280 nan 0.000 0.496