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 2qdj_1_A DATA FIRST_RESID 52 DATA SEQUENCE TEEPDFTALC QKLKIPDHVR ERAWLTWEKV SSXXXXXXXX XXKKKELWGI DATA SEQUENCE CIFIAAVDLD EXSFTFTELQ KNIEISVHKF FNLLKEIDTS TKVDNAXSRL DATA SEQUENCE LKKYDVLFAL FSKLERTCEL IYLTQPSSSI STEINSALVL KVSWITFLLA DATA SEQUENCE KGEVLXXXDD LVISFQLXLC VLDYFIKLSP PXLLKEPYKT AVIXXXXXXX DATA SEQUENCE XXXXXXXXXX XXXXXXXXDT RIIEVLCKEH ECNIDEVKNV YFKNFIPFXN DATA SEQUENCE SLXXXXXXXL PEVENLSKRY EEIYLKNKDL DARLFLDHDK TLQTDSIDSF DATA SEQUENCE ETQR 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 52 T HA 0.000 nan 4.350 nan 0.000 0.228 52 T C 0.000 174.580 174.700 -0.200 0.000 1.109 52 T CA 0.000 62.080 62.100 -0.033 0.000 1.349 52 T CB 0.000 68.923 68.868 0.092 0.000 0.612 53 E N 2.262 122.138 120.200 -0.540 0.000 2.360 53 E HA 0.204 4.549 4.350 -0.008 0.000 0.269 53 E C -0.170 176.022 176.600 -0.680 0.000 1.022 53 E CA -0.105 55.581 56.400 -1.190 0.000 0.887 53 E CB 0.670 29.809 29.700 -0.934 0.000 0.990 53 E HN 0.474 nan 8.360 nan 0.000 0.426 54 E N 3.910 123.673 120.200 -0.728 0.000 2.392 54 E HA -0.027 4.318 4.350 -0.008 0.000 0.264 54 E C -1.720 174.748 176.600 -0.220 0.000 1.024 54 E CA -1.442 54.828 56.400 -0.218 0.000 0.903 54 E CB 0.584 30.339 29.700 0.092 0.000 0.963 54 E HN 0.342 nan 8.360 nan 0.000 0.432 55 P HA -0.154 nan 4.420 nan 0.000 0.218 55 P C 0.427 177.679 177.300 -0.081 0.000 1.149 55 P CA 1.042 64.087 63.100 -0.091 0.000 0.817 55 P CB 0.279 31.956 31.700 -0.038 0.000 0.785 56 D N -1.520 118.882 120.400 0.003 0.000 2.178 56 D HA -0.137 4.498 4.640 -0.008 0.000 0.202 56 D C 1.673 177.930 176.300 -0.071 0.000 0.974 56 D CA 0.827 54.874 54.000 0.077 0.000 0.841 56 D CB -0.825 40.156 40.800 0.303 0.000 0.953 56 D HN 0.177 nan 8.370 nan 0.000 0.478 57 F N 1.592 121.153 119.950 -0.648 0.000 2.113 57 F HA -0.200 4.323 4.527 -0.008 0.000 0.297 57 F C 2.264 177.755 175.800 -0.515 0.000 1.103 57 F CA 1.366 58.762 58.000 -1.005 0.000 1.248 57 F CB -0.264 37.846 39.000 -1.483 0.000 0.999 57 F HN -0.156 nan 8.300 nan 0.000 0.475 58 T N 0.609 114.926 114.554 -0.394 0.000 2.746 58 T HA -0.179 4.166 4.350 -0.008 0.000 0.267 58 T C 2.176 176.687 174.700 -0.316 0.000 1.039 58 T CA 1.327 63.212 62.100 -0.357 0.000 1.142 58 T CB -0.775 67.963 68.868 -0.216 0.000 0.866 58 T HN 0.390 nan 8.240 nan 0.000 0.444 59 A N 1.333 124.015 122.820 -0.229 0.000 1.902 59 A HA 0.006 4.321 4.320 -0.008 0.000 0.217 59 A C 2.238 179.710 177.584 -0.186 0.000 1.181 59 A CA 1.233 53.174 52.037 -0.161 0.000 0.623 59 A CB -0.810 18.135 19.000 -0.091 0.000 0.818 59 A HN 0.403 nan 8.150 nan 0.000 0.443 60 L N -0.075 121.010 121.223 -0.229 0.000 2.012 60 L HA -0.193 4.143 4.340 -0.008 0.000 0.210 60 L C 2.443 179.127 176.870 -0.309 0.000 1.073 60 L CA 2.241 56.944 54.840 -0.229 0.000 0.748 60 L CB -0.992 40.946 42.059 -0.202 0.000 0.891 60 L HN 0.458 nan 8.230 nan 0.000 0.431 61 C N -0.530 118.492 119.300 -0.463 0.000 2.425 61 C HA -0.168 4.288 4.460 -0.008 0.000 0.277 61 C C 2.697 177.548 174.990 -0.232 0.000 1.280 61 C CA 0.995 59.771 59.018 -0.404 0.000 1.744 61 C CB -0.956 26.470 27.740 -0.524 0.000 1.989 61 C HN 0.638 nan 8.230 nan 0.000 0.491 62 Q N 0.586 120.264 119.800 -0.204 0.000 2.084 62 Q HA -0.175 4.160 4.340 -0.008 0.000 0.202 62 Q C 2.230 178.171 176.000 -0.098 0.000 0.978 62 Q CA 1.303 57.031 55.803 -0.127 0.000 0.844 62 Q CB -0.188 28.483 28.738 -0.112 0.000 0.898 62 Q HN 0.662 nan 8.270 nan 0.000 0.426 63 K N 0.501 120.835 120.400 -0.110 0.000 2.152 63 K HA -0.105 4.210 4.320 -0.008 0.000 0.206 63 K C 1.679 178.234 176.600 -0.075 0.000 1.048 63 K CA 0.899 57.136 56.287 -0.083 0.000 0.933 63 K CB -0.008 32.440 32.500 -0.087 0.000 0.721 63 K HN 0.218 nan 8.250 nan 0.000 0.447 64 L N 0.482 121.636 121.223 -0.115 0.000 2.592 64 L HA 0.077 4.412 4.340 -0.008 0.000 0.227 64 L C -0.158 176.731 176.870 0.031 0.000 1.127 64 L CA 0.039 54.823 54.840 -0.092 0.000 0.884 64 L CB -0.128 41.738 42.059 -0.323 0.000 1.065 64 L HN 0.089 nan 8.230 nan 0.000 0.457 65 K N -0.045 120.354 120.400 -0.002 0.000 3.129 65 K HA -0.173 4.142 4.320 -0.008 0.000 0.273 65 K C -0.277 176.353 176.600 0.050 0.000 1.123 65 K CA 0.341 56.643 56.287 0.024 0.000 0.800 65 K CB -1.553 30.975 32.500 0.047 0.000 1.238 65 K HN 0.101 nan 8.250 nan 0.000 0.492 66 I N 2.290 122.874 120.570 0.022 0.000 2.533 66 I HA 0.091 4.256 4.170 -0.008 0.000 0.284 66 I C -1.031 175.104 176.117 0.030 0.000 1.109 66 I CA -2.256 59.074 61.300 0.050 0.000 1.412 66 I CB -0.554 37.441 38.000 -0.009 0.000 1.396 66 I HN 0.026 nan 8.210 nan 0.000 0.543 67 P HA 0.146 nan 4.420 nan 0.000 0.272 67 P C 0.266 177.604 177.300 0.065 0.000 1.240 67 P CA -0.296 62.835 63.100 0.051 0.000 0.791 67 P CB 1.142 32.880 31.700 0.063 0.000 0.978 68 D N -0.287 120.153 120.400 0.067 0.000 2.104 68 D HA -0.206 4.430 4.640 -0.008 0.000 0.194 68 D C 1.734 178.114 176.300 0.134 0.000 0.994 68 D CA 1.791 55.838 54.000 0.078 0.000 0.830 68 D CB -0.761 40.078 40.800 0.065 0.000 0.959 68 D HN 0.590 nan 8.370 nan 0.000 0.452 69 H N 0.578 119.675 119.070 0.044 0.000 2.357 69 H HA -0.040 4.511 4.556 -0.008 0.000 0.301 69 H C 1.982 177.357 175.328 0.079 0.000 1.082 69 H CA 1.110 57.191 56.048 0.055 0.000 1.342 69 H CB -0.231 29.556 29.762 0.041 0.000 1.389 69 H HN -0.088 nan 8.280 nan 0.000 0.511 70 V N 0.898 120.844 119.914 0.054 0.000 2.295 70 V HA -0.249 3.866 4.120 -0.008 0.000 0.246 70 V C 2.670 178.810 176.094 0.078 0.000 1.049 70 V CA 2.165 64.480 62.300 0.026 0.000 1.024 70 V CB -0.646 31.230 31.823 0.087 0.000 0.648 70 V HN 0.413 nan 8.190 nan 0.000 0.447 71 R N 0.307 120.866 120.500 0.098 0.000 2.083 71 R HA -0.222 4.114 4.340 -0.008 0.000 0.237 71 R C 2.263 178.721 176.300 0.263 0.000 1.137 71 R CA 2.183 58.377 56.100 0.156 0.000 0.951 71 R CB -0.273 30.063 30.300 0.061 0.000 0.851 71 R HN 0.638 nan 8.270 nan 0.000 0.434 72 E N -0.283 120.014 120.200 0.162 0.000 2.051 72 E HA -0.175 4.171 4.350 -0.008 0.000 0.192 72 E C 2.240 178.928 176.600 0.146 0.000 0.991 72 E CA 0.855 57.355 56.400 0.168 0.000 0.799 72 E CB -0.029 29.746 29.700 0.125 0.000 0.748 72 E HN 0.246 nan 8.360 nan 0.000 0.449 73 R N 0.426 120.941 120.500 0.026 0.000 2.081 73 R HA -0.067 4.268 4.340 -0.008 0.000 0.235 73 R C 2.228 178.586 176.300 0.096 0.000 1.131 73 R CA 1.197 57.294 56.100 -0.006 0.000 0.960 73 R CB -0.785 29.434 30.300 -0.136 0.000 0.856 73 R HN 0.167 nan 8.270 nan 0.000 0.436 74 A N 0.599 123.531 122.820 0.188 0.000 1.902 74 A HA -0.180 4.135 4.320 -0.008 0.000 0.217 74 A C 2.059 179.803 177.584 0.266 0.000 1.181 74 A CA 1.121 53.329 52.037 0.285 0.000 0.623 74 A CB -0.951 18.303 19.000 0.424 0.000 0.818 74 A HN 0.583 nan 8.150 nan 0.000 0.443 75 W N 0.524 121.834 121.300 0.016 0.000 2.381 75 W HA -0.140 4.516 4.660 -0.008 0.000 0.301 75 W C 1.639 178.131 176.519 -0.046 0.000 1.205 75 W CA 1.502 58.689 57.345 -0.264 0.000 1.285 75 W CB -0.212 29.038 29.460 -0.349 0.000 1.133 75 W HN 0.309 nan 8.180 nan 0.000 0.521 76 L N 0.324 121.551 121.223 0.007 0.000 2.083 76 L HA -0.236 4.099 4.340 -0.008 0.000 0.209 76 L C 2.482 179.276 176.870 -0.127 0.000 1.083 76 L CA 1.768 56.557 54.840 -0.086 0.000 0.752 76 L CB -1.198 40.864 42.059 0.004 0.000 0.899 76 L HN -0.141 nan 8.230 nan 0.000 0.433 77 T N -0.963 113.568 114.554 -0.037 0.000 2.708 77 T HA -0.254 4.092 4.350 -0.008 0.000 0.266 77 T C 1.469 176.150 174.700 -0.032 0.000 1.037 77 T CA 1.455 63.549 62.100 -0.010 0.000 1.146 77 T CB -0.368 68.545 68.868 0.075 0.000 0.865 77 T HN 0.551 nan 8.240 nan 0.000 0.435 78 W N 2.274 123.432 121.300 -0.238 0.000 2.335 78 W HA -0.169 4.487 4.660 -0.008 0.000 0.311 78 W C 1.772 178.052 176.519 -0.400 0.000 1.213 78 W CA 1.320 58.485 57.345 -0.300 0.000 1.274 78 W CB -0.166 29.018 29.460 -0.460 0.000 1.148 78 W HN 0.392 nan 8.180 nan 0.000 0.498 79 E N 0.316 120.047 120.200 -0.783 0.000 2.118 79 E HA -0.269 4.076 4.350 -0.008 0.000 0.195 79 E C 2.208 178.487 176.600 -0.535 0.000 0.992 79 E CA 1.203 57.133 56.400 -0.783 0.000 0.804 79 E CB -0.394 28.968 29.700 -0.562 0.000 0.741 79 E HN 0.127 nan 8.360 nan 0.000 0.458 80 K N 1.397 121.579 120.400 -0.363 0.000 1.984 80 K HA -0.120 4.195 4.320 -0.008 0.000 0.209 80 K C 2.146 178.577 176.600 -0.281 0.000 1.046 80 K CA 1.134 57.270 56.287 -0.252 0.000 0.934 80 K CB -0.468 31.941 32.500 -0.152 0.000 0.717 80 K HN 0.016 nan 8.250 nan 0.000 0.438 81 V N 1.327 121.078 119.914 -0.271 0.000 2.392 81 V HA -0.209 3.907 4.120 -0.008 0.000 0.249 81 V C 2.631 178.468 176.094 -0.429 0.000 1.059 81 V CA 2.081 64.231 62.300 -0.249 0.000 1.051 81 V CB -0.568 31.192 31.823 -0.105 0.000 0.658 81 V HN 0.424 nan 8.190 nan 0.000 0.455 82 S N -0.963 114.246 115.700 -0.817 0.000 2.382 82 S HA -0.112 4.353 4.470 -0.008 0.000 0.228 82 S C 1.510 175.784 174.600 -0.544 0.000 1.027 82 S CA 1.226 58.792 58.200 -1.058 0.000 0.991 82 S CB -0.215 61.936 63.200 -1.749 0.000 0.823 82 S HN 0.596 nan 8.310 nan 0.000 0.469 95 K N 2.036 122.206 120.400 -0.384 0.000 2.000 95 K HA -0.239 4.076 4.320 -0.008 0.000 0.218 95 K C 1.553 177.423 176.600 -1.216 0.000 1.053 95 K CA 2.396 58.147 56.287 -0.894 0.000 0.946 95 K CB -0.011 31.888 32.500 -1.001 0.000 0.723 95 K HN 0.480 nan 8.250 nan 0.000 0.446 96 K N 0.394 120.266 120.400 -0.880 0.000 2.152 96 K HA -0.209 4.107 4.320 -0.008 0.000 0.206 96 K C 1.720 178.196 176.600 -0.207 0.000 1.048 96 K CA 1.958 57.943 56.287 -0.503 0.000 0.933 96 K CB 0.084 32.449 32.500 -0.226 0.000 0.721 96 K HN 0.159 nan 8.250 nan 0.000 0.447 97 E N 0.531 120.604 120.200 -0.213 0.000 2.072 97 E HA -0.101 4.244 4.350 -0.008 0.000 0.190 97 E C 1.894 178.431 176.600 -0.105 0.000 0.982 97 E CA 1.007 57.339 56.400 -0.114 0.000 0.803 97 E CB -0.037 29.600 29.700 -0.104 0.000 0.755 97 E HN 0.223 nan 8.360 nan 0.000 0.453 98 L N -0.372 120.764 121.223 -0.145 0.000 2.083 98 L HA -0.186 4.149 4.340 -0.008 0.000 0.209 98 L C 2.097 179.035 176.870 0.113 0.000 1.083 98 L CA 0.830 55.656 54.840 -0.023 0.000 0.752 98 L CB -0.363 41.759 42.059 0.105 0.000 0.899 98 L HN 0.309 nan 8.230 nan 0.000 0.433 99 W N 0.377 121.592 121.300 -0.141 0.000 2.335 99 W HA -0.087 4.568 4.660 -0.008 0.000 0.311 99 W C 2.513 179.087 176.519 0.092 0.000 1.213 99 W CA 1.210 58.545 57.345 -0.016 0.000 1.274 99 W CB -1.519 27.946 29.460 0.009 0.000 1.148 99 W HN 0.168 nan 8.180 nan 0.000 0.498 100 G N 0.289 109.242 108.800 0.255 0.000 2.418 100 G HA2 -0.243 3.712 3.960 -0.008 0.000 0.217 100 G HA3 -0.243 3.712 3.960 -0.008 0.000 0.217 100 G C 1.620 176.665 174.900 0.241 0.000 1.158 100 G CA 1.232 46.432 45.100 0.166 0.000 0.771 100 G HN 0.217 nan 8.290 nan 0.000 0.545 101 I N 0.379 121.014 120.570 0.108 0.000 2.226 101 I HA -0.213 3.952 4.170 -0.008 0.000 0.245 101 I C 2.781 179.065 176.117 0.279 0.000 1.100 101 I CA 0.698 62.026 61.300 0.046 0.000 1.374 101 I CB -0.269 37.577 38.000 -0.257 0.000 1.057 101 I HN 0.194 nan 8.210 nan 0.000 0.413 102 C N 0.579 120.045 119.300 0.277 0.000 2.425 102 C HA -0.113 4.342 4.460 -0.008 0.000 0.277 102 C C 2.709 177.892 174.990 0.322 0.000 1.280 102 C CA 0.445 59.642 59.018 0.300 0.000 1.744 102 C CB -0.846 27.100 27.740 0.342 0.000 1.989 102 C HN 0.439 nan 8.230 nan 0.000 0.491 103 I N 0.132 120.908 120.570 0.344 0.000 2.226 103 I HA -0.221 3.944 4.170 -0.008 0.000 0.245 103 I C 2.349 178.716 176.117 0.416 0.000 1.100 103 I CA 1.705 63.187 61.300 0.303 0.000 1.374 103 I CB -0.445 37.638 38.000 0.138 0.000 1.057 103 I HN 0.302 nan 8.210 nan 0.000 0.413 104 F N 1.566 121.741 119.950 0.375 0.000 2.146 104 F HA -0.179 4.343 4.527 -0.008 0.000 0.298 104 F C 2.256 178.264 175.800 0.347 0.000 1.096 104 F CA 1.568 59.866 58.000 0.497 0.000 1.275 104 F CB -0.215 39.188 39.000 0.672 0.000 1.008 104 F HN -0.111 nan 8.300 nan 0.000 0.480 105 I N 0.401 121.161 120.570 0.316 0.000 2.163 105 I HA -0.345 3.820 4.170 -0.008 0.000 0.243 105 I C 2.704 178.842 176.117 0.035 0.000 1.085 105 I CA 1.393 62.771 61.300 0.130 0.000 1.347 105 I CB -0.951 37.161 38.000 0.186 0.000 1.044 105 I HN 0.265 nan 8.210 nan 0.000 0.408 106 A N 0.541 123.420 122.820 0.099 0.000 1.898 106 A HA -0.112 4.204 4.320 -0.008 0.000 0.216 106 A C 2.533 180.132 177.584 0.025 0.000 1.181 106 A CA 1.719 53.792 52.037 0.060 0.000 0.620 106 A CB -0.838 18.221 19.000 0.098 0.000 0.819 106 A HN 0.428 nan 8.150 nan 0.000 0.442 107 A N -0.550 122.304 122.820 0.056 0.000 1.902 107 A HA 0.009 4.324 4.320 -0.008 0.000 0.217 107 A C 2.236 179.752 177.584 -0.114 0.000 1.181 107 A CA 1.816 53.859 52.037 0.010 0.000 0.623 107 A CB -0.893 18.163 19.000 0.094 0.000 0.818 107 A HN 0.370 nan 8.150 nan 0.000 0.443 108 V N 0.448 120.223 119.914 -0.231 0.000 2.307 108 V HA -0.216 3.899 4.120 -0.008 0.000 0.245 108 V C 2.179 178.200 176.094 -0.122 0.000 1.045 108 V CA 2.247 64.395 62.300 -0.254 0.000 1.024 108 V CB -0.783 30.777 31.823 -0.439 0.000 0.651 108 V HN 0.470 nan 8.190 nan 0.000 0.449 109 D N 0.009 120.360 120.400 -0.082 0.000 2.178 109 D HA -0.089 4.547 4.640 -0.008 0.000 0.201 109 D C 1.815 178.107 176.300 -0.014 0.000 0.980 109 D CA 1.227 55.207 54.000 -0.033 0.000 0.842 109 D CB -0.032 40.760 40.800 -0.013 0.000 0.948 109 D HN 0.364 nan 8.370 nan 0.000 0.472 110 L N -0.103 121.113 121.223 -0.013 0.000 2.607 110 L HA 0.069 4.405 4.340 -0.008 0.000 0.228 110 L C 0.015 176.890 176.870 0.010 0.000 1.123 110 L CA -0.002 54.851 54.840 0.021 0.000 0.890 110 L CB 0.266 42.350 42.059 0.042 0.000 1.103 110 L HN -0.149 nan 8.230 nan 0.000 0.468 111 D N 0.841 121.226 120.400 -0.025 0.000 2.800 111 D HA -0.149 4.486 4.640 -0.008 0.000 0.232 111 D C 0.269 176.545 176.300 -0.040 0.000 1.137 111 D CA 0.927 54.905 54.000 -0.038 0.000 0.718 111 D CB -0.212 40.575 40.800 -0.020 0.000 1.084 111 D HN 0.381 nan 8.370 nan 0.000 0.432 115 F N 0.440 120.394 119.950 0.006 0.000 2.685 115 F HA 0.914 5.436 4.527 -0.008 0.000 0.315 115 F C -0.356 175.457 175.800 0.021 0.000 1.126 115 F CA -0.459 57.544 58.000 0.005 0.000 0.950 115 F CB 0.571 39.583 39.000 0.019 0.000 1.360 115 F HN 0.086 nan 8.300 nan 0.000 0.469 116 T N -1.691 112.981 114.554 0.197 0.000 2.934 116 T HA 0.326 4.671 4.350 -0.008 0.000 0.283 116 T C 0.358 175.287 174.700 0.380 0.000 1.005 116 T CA -0.326 61.869 62.100 0.157 0.000 1.041 116 T CB 1.131 70.035 68.868 0.060 0.000 1.042 116 T HN 0.679 nan 8.240 nan 0.000 0.505 117 F N 1.493 121.566 119.950 0.206 0.000 2.126 117 F HA -0.046 4.476 4.527 -0.008 0.000 0.299 117 F C 2.629 178.490 175.800 0.102 0.000 1.096 117 F CA 2.010 60.102 58.000 0.154 0.000 1.255 117 F CB -0.836 38.175 39.000 0.019 0.000 0.997 117 F HN 0.714 nan 8.300 nan 0.000 0.479 118 T N -0.432 114.270 114.554 0.247 0.000 2.746 118 T HA -0.253 4.093 4.350 -0.008 0.000 0.267 118 T C 1.863 176.588 174.700 0.041 0.000 1.039 118 T CA 1.656 63.825 62.100 0.114 0.000 1.142 118 T CB -0.349 68.620 68.868 0.167 0.000 0.866 118 T HN 0.431 nan 8.240 nan 0.000 0.444 119 E N 0.324 120.601 120.200 0.128 0.000 2.051 119 E HA -0.151 4.195 4.350 -0.008 0.000 0.192 119 E C 2.191 178.770 176.600 -0.035 0.000 0.991 119 E CA 0.957 57.405 56.400 0.080 0.000 0.799 119 E CB -0.196 29.596 29.700 0.155 0.000 0.748 119 E HN 0.286 nan 8.360 nan 0.000 0.449 120 L N 1.352 122.530 121.223 -0.074 0.000 2.012 120 L HA -0.247 4.088 4.340 -0.008 0.000 0.210 120 L C 2.243 178.963 176.870 -0.251 0.000 1.073 120 L CA 1.906 56.597 54.840 -0.249 0.000 0.748 120 L CB -0.543 41.345 42.059 -0.285 0.000 0.891 120 L HN 0.187 nan 8.230 nan 0.000 0.431 121 Q N -0.610 118.983 119.800 -0.346 0.000 2.096 121 Q HA -0.244 4.091 4.340 -0.008 0.000 0.204 121 Q C 2.242 178.165 176.000 -0.129 0.000 0.982 121 Q CA 1.907 57.553 55.803 -0.261 0.000 0.850 121 Q CB -0.168 28.397 28.738 -0.288 0.000 0.901 121 Q HN 0.552 nan 8.270 nan 0.000 0.422 122 K N 0.241 120.582 120.400 -0.099 0.000 2.148 122 K HA -0.052 4.263 4.320 -0.008 0.000 0.204 122 K C 1.708 178.275 176.600 -0.054 0.000 1.050 122 K CA 0.648 56.900 56.287 -0.059 0.000 0.942 122 K CB 0.034 32.514 32.500 -0.033 0.000 0.724 122 K HN 0.219 nan 8.250 nan 0.000 0.446 123 N N 1.239 119.896 118.700 -0.071 0.000 2.270 123 N HA -0.092 4.644 4.740 -0.008 0.000 0.181 123 N C 1.748 177.227 175.510 -0.052 0.000 1.016 123 N CA 1.203 54.213 53.050 -0.066 0.000 0.870 123 N CB 0.182 38.611 38.487 -0.098 0.000 0.979 123 N HN 0.345 nan 8.380 nan 0.000 0.431 124 I N -1.815 118.722 120.570 -0.055 0.000 4.018 124 I HA 0.252 4.417 4.170 -0.008 0.000 0.337 124 I C -0.777 175.321 176.117 -0.032 0.000 1.327 124 I CA 0.010 61.290 61.300 -0.034 0.000 1.100 124 I CB 0.063 38.053 38.000 -0.016 0.000 1.025 124 I HN -0.181 nan 8.210 nan 0.000 0.396 125 E N 2.202 122.380 120.200 -0.037 0.000 2.246 125 E HA -0.159 4.187 4.350 -0.008 0.000 0.211 125 E C -0.433 176.156 176.600 -0.018 0.000 1.278 125 E CA 0.457 56.839 56.400 -0.030 0.000 0.694 125 E CB -1.206 28.480 29.700 -0.025 0.000 1.166 125 E HN 0.680 nan 8.360 nan 0.000 0.370 126 I N 0.615 121.176 120.570 -0.014 0.000 2.686 126 I HA 0.285 4.450 4.170 -0.008 0.000 0.295 126 I C 0.407 176.527 176.117 0.005 0.000 1.114 126 I CA -0.623 60.688 61.300 0.019 0.000 1.038 126 I CB 1.589 39.632 38.000 0.072 0.000 1.238 126 I HN 0.218 nan 8.210 nan 0.000 0.420 127 S N 4.675 120.381 115.700 0.010 0.000 2.614 127 S HA 0.206 4.671 4.470 -0.008 0.000 0.265 127 S C 1.082 175.667 174.600 -0.025 0.000 1.303 127 S CA -0.657 57.513 58.200 -0.049 0.000 1.000 127 S CB 1.635 64.799 63.200 -0.060 0.000 0.935 127 S HN 0.481 nan 8.310 nan 0.000 0.551 128 V N 1.457 121.235 119.914 -0.226 0.000 2.287 128 V HA -0.213 3.902 4.120 -0.008 0.000 0.248 128 V C 2.452 178.577 176.094 0.051 0.000 1.053 128 V CA 2.359 64.539 62.300 -0.199 0.000 1.027 128 V CB -1.583 29.758 31.823 -0.803 0.000 0.646 128 V HN 0.969 nan 8.190 nan 0.000 0.447 129 H N -0.157 118.844 119.070 -0.116 0.000 2.353 129 H HA -0.149 4.402 4.556 -0.008 0.000 0.300 129 H C 2.477 177.902 175.328 0.162 0.000 1.090 129 H CA 1.510 57.581 56.048 0.039 0.000 1.327 129 H CB 0.060 29.825 29.762 0.005 0.000 1.383 129 H HN 0.383 nan 8.280 nan 0.000 0.508 130 K N 0.328 120.876 120.400 0.247 0.000 2.025 130 K HA -0.153 4.163 4.320 -0.008 0.000 0.207 130 K C 1.988 178.712 176.600 0.206 0.000 1.049 130 K CA 1.189 57.587 56.287 0.185 0.000 0.933 130 K CB -0.238 32.332 32.500 0.117 0.000 0.714 130 K HN 0.152 nan 8.250 nan 0.000 0.438 131 F N 1.056 121.064 119.950 0.097 0.000 2.065 131 F HA -0.320 4.203 4.527 -0.008 0.000 0.298 131 F C 2.133 178.006 175.800 0.122 0.000 1.112 131 F CA 1.563 59.622 58.000 0.098 0.000 1.212 131 F CB -0.345 38.740 39.000 0.141 0.000 0.975 131 F HN -0.022 nan 8.300 nan 0.000 0.476 132 F N 1.424 121.605 119.950 0.385 0.000 2.091 132 F HA -0.292 4.231 4.527 -0.007 0.000 0.299 132 F C 2.047 177.910 175.800 0.106 0.000 1.103 132 F CA 2.541 60.681 58.000 0.234 0.000 1.228 132 F CB -0.913 38.187 39.000 0.167 0.000 0.984 132 F HN 0.025 nan 8.300 nan 0.000 0.477 133 N N 0.049 118.883 118.700 0.224 0.000 2.244 133 N HA -0.136 4.600 4.740 -0.008 0.000 0.183 133 N C 1.875 177.356 175.510 -0.049 0.000 1.016 133 N CA 1.120 54.221 53.050 0.085 0.000 0.866 133 N CB -0.120 38.455 38.487 0.146 0.000 0.980 133 N HN 0.321 nan 8.380 nan 0.000 0.430 134 L N 0.169 121.353 121.223 -0.066 0.000 2.023 134 L HA -0.096 4.239 4.340 -0.008 0.000 0.205 134 L C 2.219 178.987 176.870 -0.170 0.000 1.073 134 L CA 0.557 55.325 54.840 -0.120 0.000 0.745 134 L CB -0.412 41.551 42.059 -0.160 0.000 0.900 134 L HN 0.220 nan 8.230 nan 0.000 0.435 135 L N 1.079 122.157 121.223 -0.243 0.000 2.043 135 L HA -0.251 4.085 4.340 -0.008 0.000 0.212 135 L C 2.607 179.360 176.870 -0.194 0.000 1.075 135 L CA 2.046 56.765 54.840 -0.202 0.000 0.752 135 L CB -0.750 41.220 42.059 -0.149 0.000 0.891 135 L HN 0.316 nan 8.230 nan 0.000 0.432 136 K N -1.460 118.743 120.400 -0.327 0.000 2.360 136 K HA -0.146 4.169 4.320 -0.008 0.000 0.201 136 K C 1.263 177.772 176.600 -0.152 0.000 1.046 136 K CA 1.391 57.490 56.287 -0.313 0.000 0.945 136 K CB -0.340 31.877 32.500 -0.472 0.000 0.750 136 K HN 0.339 nan 8.250 nan 0.000 0.464 137 E N 0.769 120.898 120.200 -0.118 0.000 2.489 137 E HA 0.137 4.482 4.350 -0.008 0.000 0.193 137 E C 0.262 176.828 176.600 -0.057 0.000 1.057 137 E CA 0.233 56.590 56.400 -0.071 0.000 0.866 137 E CB 0.115 29.780 29.700 -0.058 0.000 0.916 137 E HN 0.444 nan 8.360 nan 0.000 0.500 138 I N 1.763 122.298 120.570 -0.059 0.000 2.412 138 I HA 0.119 4.285 4.170 -0.008 0.000 0.296 138 I C 0.065 176.167 176.117 -0.025 0.000 0.987 138 I CA -0.829 60.449 61.300 -0.036 0.000 1.180 138 I CB 1.332 39.320 38.000 -0.020 0.000 1.340 138 I HN -0.337 nan 8.210 nan 0.000 0.455 139 D N 5.260 125.648 120.400 -0.020 0.000 2.358 139 D HA 0.202 4.837 4.640 -0.008 0.000 0.258 139 D C 0.210 176.511 176.300 0.003 0.000 1.223 139 D CA 0.397 54.390 54.000 -0.011 0.000 0.886 139 D CB 1.029 41.820 40.800 -0.015 0.000 1.120 139 D HN 0.635 nan 8.370 nan 0.000 0.482 140 T N -1.749 112.813 114.554 0.013 0.000 2.864 140 T HA 0.546 4.891 4.350 -0.008 0.000 0.289 140 T C 0.265 174.982 174.700 0.028 0.000 1.082 140 T CA -0.957 61.161 62.100 0.029 0.000 1.009 140 T CB 1.186 70.087 68.868 0.055 0.000 1.234 140 T HN 0.210 nan 8.240 nan 0.000 0.526 141 S N 0.001 115.720 115.700 0.031 0.000 2.600 141 S HA 0.207 4.672 4.470 -0.008 0.000 0.265 141 S C 1.318 175.939 174.600 0.034 0.000 1.325 141 S CA -0.074 58.142 58.200 0.027 0.000 1.002 141 S CB -0.015 63.197 63.200 0.021 0.000 0.921 141 S HN 0.768 nan 8.310 nan 0.000 0.554 142 T N 1.108 115.679 114.554 0.030 0.000 2.759 142 T HA -0.128 4.217 4.350 -0.008 0.000 0.269 142 T C 1.715 176.439 174.700 0.041 0.000 1.042 142 T CA 1.758 63.879 62.100 0.035 0.000 1.140 142 T CB -0.413 68.472 68.868 0.028 0.000 0.864 142 T HN 0.736 nan 8.240 nan 0.000 0.455 143 K N 0.541 120.959 120.400 0.030 0.000 2.032 143 K HA -0.104 4.212 4.320 -0.008 0.000 0.209 143 K C 2.200 178.821 176.600 0.036 0.000 1.048 143 K CA 1.188 57.489 56.287 0.024 0.000 0.927 143 K CB -0.321 32.182 32.500 0.005 0.000 0.712 143 K HN 0.128 nan 8.250 nan 0.000 0.441 144 V N 1.834 121.773 119.914 0.042 0.000 2.295 144 V HA -0.253 3.862 4.120 -0.008 0.000 0.246 144 V C 1.755 177.939 176.094 0.151 0.000 1.049 144 V CA 2.053 64.403 62.300 0.083 0.000 1.024 144 V CB -0.483 31.395 31.823 0.090 0.000 0.648 144 V HN 0.399 nan 8.190 nan 0.000 0.447 145 D N 0.285 120.752 120.400 0.112 0.000 2.092 145 D HA -0.177 4.458 4.640 -0.008 0.000 0.193 145 D C 2.011 178.396 176.300 0.142 0.000 0.994 145 D CA 1.783 55.854 54.000 0.120 0.000 0.828 145 D CB -0.548 40.301 40.800 0.082 0.000 0.963 145 D HN 0.579 nan 8.370 nan 0.000 0.450 146 N N 0.784 119.549 118.700 0.108 0.000 2.069 146 N HA -0.069 4.667 4.740 -0.008 0.000 0.191 146 N C 1.078 176.658 175.510 0.118 0.000 1.031 146 N CA 0.693 53.802 53.050 0.099 0.000 0.852 146 N CB -0.028 38.499 38.487 0.066 0.000 1.018 146 N HN 0.087 nan 8.380 nan 0.000 0.423 150 R N 1.628 122.184 120.500 0.092 0.000 2.081 150 R HA 0.080 4.415 4.340 -0.008 0.000 0.235 150 R C 1.934 178.257 176.300 0.039 0.000 1.131 150 R CA 1.439 57.576 56.100 0.061 0.000 0.960 150 R CB -0.418 29.917 30.300 0.059 0.000 0.856 150 R HN 0.398 nan 8.270 nan 0.000 0.436 151 L N 0.792 122.016 121.223 0.002 0.000 2.093 151 L HA -0.174 4.162 4.340 -0.008 0.000 0.208 151 L C 2.596 179.449 176.870 -0.029 0.000 1.085 151 L CA 0.831 55.616 54.840 -0.091 0.000 0.755 151 L CB -0.307 41.531 42.059 -0.369 0.000 0.904 151 L HN 0.339 nan 8.230 nan 0.000 0.435 152 L N 0.018 121.240 121.223 -0.003 0.000 2.017 152 L HA -0.271 4.064 4.340 -0.008 0.000 0.208 152 L C 2.686 179.605 176.870 0.083 0.000 1.073 152 L CA 1.688 56.534 54.840 0.011 0.000 0.745 152 L CB -0.293 41.649 42.059 -0.196 0.000 0.894 152 L HN 0.310 nan 8.230 nan 0.000 0.432 153 K N 0.133 120.562 120.400 0.047 0.000 2.057 153 K HA -0.258 4.058 4.320 -0.008 0.000 0.206 153 K C 2.200 178.857 176.600 0.096 0.000 1.050 153 K CA 1.457 57.780 56.287 0.059 0.000 0.935 153 K CB 0.010 32.536 32.500 0.043 0.000 0.715 153 K HN 0.192 nan 8.250 nan 0.000 0.439 154 K N -0.285 120.179 120.400 0.107 0.000 2.032 154 K HA -0.227 4.088 4.320 -0.008 0.000 0.209 154 K C 2.200 178.923 176.600 0.204 0.000 1.048 154 K CA 1.760 58.129 56.287 0.135 0.000 0.927 154 K CB -0.308 32.265 32.500 0.121 0.000 0.712 154 K HN 0.188 nan 8.250 nan 0.000 0.441 155 Y N 1.921 122.290 120.300 0.114 0.000 2.181 155 Y HA -0.232 4.314 4.550 -0.007 0.000 0.288 155 Y C 1.681 177.716 175.900 0.224 0.000 1.146 155 Y CA 1.854 60.064 58.100 0.183 0.000 1.164 155 Y CB -0.214 38.293 38.460 0.079 0.000 0.982 155 Y HN 0.153 nan 8.280 nan 0.000 0.515 156 D N -0.469 119.951 120.400 0.034 0.000 2.117 156 D HA -0.162 4.473 4.640 -0.008 0.000 0.198 156 D C 2.448 178.755 176.300 0.012 0.000 0.982 156 D CA 1.580 55.565 54.000 -0.024 0.000 0.828 156 D CB -0.430 40.422 40.800 0.086 0.000 0.967 156 D HN 0.324 nan 8.370 nan 0.000 0.464 157 V N 1.022 120.970 119.914 0.056 0.000 2.295 157 V HA -0.215 3.901 4.120 -0.008 0.000 0.246 157 V C 2.643 178.791 176.094 0.091 0.000 1.049 157 V CA 1.206 63.554 62.300 0.080 0.000 1.024 157 V CB -0.417 31.466 31.823 0.100 0.000 0.648 157 V HN 0.189 nan 8.190 nan 0.000 0.447 158 L N -1.496 119.787 121.223 0.100 0.000 2.056 158 L HA -0.157 4.178 4.340 -0.008 0.000 0.207 158 L C 2.328 179.070 176.870 -0.213 0.000 1.078 158 L CA 1.703 56.616 54.840 0.121 0.000 0.749 158 L CB -0.508 41.721 42.059 0.283 0.000 0.901 158 L HN 0.362 nan 8.230 nan 0.000 0.433 159 F N 0.651 120.341 119.950 -0.432 0.000 2.134 159 F HA -0.235 4.287 4.527 -0.007 0.000 0.299 159 F C 2.432 178.053 175.800 -0.298 0.000 1.097 159 F CA 1.362 59.055 58.000 -0.512 0.000 1.264 159 F CB -0.178 38.492 39.000 -0.552 0.000 1.001 159 F HN 0.002 nan 8.300 nan 0.000 0.479 160 A N 0.618 123.427 122.820 -0.018 0.000 1.902 160 A HA -0.147 4.168 4.320 -0.008 0.000 0.217 160 A C 2.249 179.734 177.584 -0.164 0.000 1.181 160 A CA 1.885 53.887 52.037 -0.059 0.000 0.623 160 A CB -1.195 17.811 19.000 0.010 0.000 0.818 160 A HN 0.498 nan 8.150 nan 0.000 0.443 161 L N -2.352 118.821 121.223 -0.083 0.000 2.056 161 L HA -0.121 4.214 4.340 -0.008 0.000 0.207 161 L C 2.463 179.212 176.870 -0.201 0.000 1.078 161 L CA 1.434 56.255 54.840 -0.031 0.000 0.749 161 L CB -0.484 41.711 42.059 0.226 0.000 0.901 161 L HN 0.485 nan 8.230 nan 0.000 0.433 162 F N 0.510 120.094 119.950 -0.611 0.000 2.146 162 F HA -0.210 4.313 4.527 -0.007 0.000 0.298 162 F C 2.631 177.985 175.800 -0.743 0.000 1.096 162 F CA 1.600 58.963 58.000 -1.062 0.000 1.275 162 F CB -0.211 37.785 39.000 -1.675 0.000 1.008 162 F HN -0.054 nan 8.300 nan 0.000 0.480 163 S N 0.393 115.689 115.700 -0.673 0.000 2.365 163 S HA -0.222 4.243 4.470 -0.008 0.000 0.225 163 S C 2.052 176.393 174.600 -0.433 0.000 1.039 163 S CA 1.302 59.162 58.200 -0.566 0.000 1.033 163 S CB -0.386 62.526 63.200 -0.479 0.000 0.887 163 S HN 0.247 nan 8.310 nan 0.000 0.447 164 K N 0.856 121.049 120.400 -0.345 0.000 2.057 164 K HA 0.020 4.335 4.320 -0.008 0.000 0.207 164 K C 2.106 178.584 176.600 -0.204 0.000 1.049 164 K CA 0.788 56.948 56.287 -0.211 0.000 0.931 164 K CB -0.751 31.639 32.500 -0.182 0.000 0.714 164 K HN 0.291 nan 8.250 nan 0.000 0.440 165 L N 1.918 122.926 121.223 -0.360 0.000 2.017 165 L HA -0.137 4.198 4.340 -0.008 0.000 0.208 165 L C 2.016 178.632 176.870 -0.422 0.000 1.073 165 L CA 1.806 56.422 54.840 -0.373 0.000 0.745 165 L CB -0.402 41.380 42.059 -0.460 0.000 0.894 165 L HN 0.174 nan 8.230 nan 0.000 0.432 166 E N -0.723 119.082 120.200 -0.658 0.000 2.077 166 E HA -0.255 4.090 4.350 -0.008 0.000 0.193 166 E C 2.331 178.772 176.600 -0.264 0.000 0.989 166 E CA 1.366 57.453 56.400 -0.522 0.000 0.800 166 E CB -0.046 29.280 29.700 -0.623 0.000 0.746 166 E HN 0.467 nan 8.360 nan 0.000 0.452 167 R N -0.157 120.211 120.500 -0.219 0.000 2.075 167 R HA -0.064 4.271 4.340 -0.008 0.000 0.232 167 R C 2.488 178.756 176.300 -0.053 0.000 1.126 167 R CA 1.676 57.708 56.100 -0.112 0.000 0.963 167 R CB -0.253 29.992 30.300 -0.092 0.000 0.858 167 R HN 0.085 nan 8.270 nan 0.000 0.435 168 T N 0.059 114.602 114.554 -0.019 0.000 2.708 168 T HA -0.186 4.160 4.350 -0.008 0.000 0.266 168 T C 2.002 176.673 174.700 -0.048 0.000 1.037 168 T CA 1.322 63.447 62.100 0.041 0.000 1.146 168 T CB -0.395 68.534 68.868 0.101 0.000 0.865 168 T HN 0.353 nan 8.240 nan 0.000 0.435 169 C N 1.281 120.548 119.300 -0.055 0.000 2.411 169 C HA -0.053 4.402 4.460 -0.008 0.000 0.279 169 C C 2.778 177.792 174.990 0.039 0.000 1.288 169 C CA 0.717 59.753 59.018 0.030 0.000 1.764 169 C CB -0.976 26.768 27.740 0.006 0.000 1.974 169 C HN 0.554 nan 8.230 nan 0.000 0.498 170 E N 0.576 120.765 120.200 -0.018 0.000 2.268 170 E HA -0.049 4.296 4.350 -0.008 0.000 0.195 170 E C 1.810 178.405 176.600 -0.009 0.000 0.995 170 E CA 0.904 57.299 56.400 -0.008 0.000 0.836 170 E CB -0.222 29.460 29.700 -0.029 0.000 0.763 170 E HN 0.619 nan 8.360 nan 0.000 0.491 171 L N -0.537 120.668 121.223 -0.030 0.000 2.477 171 L HA 0.165 4.501 4.340 -0.008 0.000 0.220 171 L C 1.828 178.647 176.870 -0.084 0.000 1.106 171 L CA 0.222 55.060 54.840 -0.003 0.000 0.851 171 L CB 0.051 42.144 42.059 0.057 0.000 0.994 171 L HN 0.139 nan 8.230 nan 0.000 0.462 172 I N -1.957 118.422 120.570 -0.318 0.000 2.927 172 I HA -0.039 4.127 4.170 -0.008 0.000 0.268 172 I C 0.088 175.845 176.117 -0.600 0.000 1.153 172 I CA 0.355 61.204 61.300 -0.752 0.000 1.459 172 I CB 0.412 37.753 38.000 -1.098 0.000 1.149 172 I HN -0.005 nan 8.210 nan 0.000 0.443 173 Y N 1.107 121.343 120.300 -0.107 0.000 2.352 173 Y HA 0.478 5.024 4.550 -0.006 0.000 0.339 173 Y C -0.043 175.839 175.900 -0.030 0.000 0.992 173 Y CA -0.924 57.142 58.100 -0.058 0.000 1.100 173 Y CB 1.262 39.684 38.460 -0.064 0.000 1.192 173 Y HN -0.141 nan 8.280 nan 0.000 0.458 174 L N 2.771 124.077 121.223 0.138 0.000 2.467 174 L HA 0.267 4.602 4.340 -0.008 0.000 0.270 174 L C 0.166 177.080 176.870 0.073 0.000 1.205 174 L CA 0.362 55.251 54.840 0.081 0.000 0.828 174 L CB 0.344 42.442 42.059 0.065 0.000 1.101 174 L HN 0.650 nan 8.230 nan 0.000 0.479 175 T N 1.919 116.499 114.554 0.042 0.000 2.863 175 T HA 0.513 4.859 4.350 -0.008 0.000 0.285 175 T C -0.725 173.985 174.700 0.017 0.000 1.009 175 T CA -0.726 61.389 62.100 0.025 0.000 0.989 175 T CB 1.809 70.686 68.868 0.015 0.000 1.004 175 T HN 0.361 nan 8.240 nan 0.000 0.455 176 Q N 2.632 122.439 119.800 0.011 0.000 2.280 176 Q HA 0.321 4.657 4.340 -0.008 0.000 0.259 176 Q C -2.788 173.214 176.000 0.003 0.000 0.964 176 Q CA -1.775 54.033 55.803 0.008 0.000 0.844 176 Q CB 2.822 31.567 28.738 0.011 0.000 1.334 176 Q HN 0.394 nan 8.270 nan 0.000 0.423 177 P HA -0.012 nan 4.420 nan 0.000 0.269 177 P C -0.077 177.223 177.300 0.000 0.000 1.215 177 P CA 0.067 63.167 63.100 -0.001 0.000 0.780 177 P CB 0.625 32.324 31.700 -0.001 0.000 0.898 178 S N 0.905 116.605 115.700 -0.001 0.000 2.580 178 S HA 0.499 4.964 4.470 -0.008 0.000 0.274 178 S C 0.367 174.968 174.600 0.001 0.000 1.329 178 S CA -0.287 57.913 58.200 0.001 0.000 1.036 178 S CB 0.197 63.397 63.200 -0.000 0.000 0.919 178 S HN 0.700 nan 8.310 nan 0.000 0.515 179 S N 0.609 116.311 115.700 0.002 0.000 2.903 179 S HA 0.530 4.995 4.470 -0.008 0.000 0.314 179 S C 1.037 175.639 174.600 0.002 0.000 1.177 179 S CA -0.101 58.100 58.200 0.002 0.000 0.859 179 S CB 0.532 63.733 63.200 0.002 0.000 1.265 179 S HN 1.179 nan 8.310 nan 0.000 0.584 180 S N 0.358 116.060 115.700 0.002 0.000 2.383 180 S HA 0.040 4.505 4.470 -0.008 0.000 0.227 180 S C 1.617 176.219 174.600 0.003 0.000 1.026 180 S CA 0.963 59.165 58.200 0.003 0.000 0.981 180 S CB -0.958 62.243 63.200 0.002 0.000 0.818 180 S HN 0.610 nan 8.310 nan 0.000 0.472 181 I N 1.838 122.410 120.570 0.003 0.000 3.251 181 I HA 0.099 4.264 4.170 -0.008 0.000 0.277 181 I C 0.629 176.749 176.117 0.005 0.000 1.268 181 I CA 0.360 61.663 61.300 0.004 0.000 1.449 181 I CB 0.027 38.030 38.000 0.004 0.000 1.083 181 I HN 0.476 nan 8.210 nan 0.000 0.464 182 S N -1.482 114.221 115.700 0.005 0.000 2.567 182 S HA 0.352 4.817 4.470 -0.008 0.000 0.270 182 S C -0.350 174.252 174.600 0.004 0.000 1.152 182 S CA -0.980 57.223 58.200 0.005 0.000 0.835 182 S CB 1.253 64.457 63.200 0.006 0.000 1.115 182 S HN -0.032 nan 8.310 nan 0.000 0.459 183 T N 1.179 115.736 114.554 0.004 0.000 2.868 183 T HA 0.374 4.720 4.350 -0.008 0.000 0.292 183 T C 0.159 174.860 174.700 0.002 0.000 1.028 183 T CA -0.557 61.545 62.100 0.003 0.000 1.059 183 T CB 0.430 69.300 68.868 0.003 0.000 0.991 183 T HN 0.754 nan 8.240 nan 0.000 0.531 184 E N 0.686 120.886 120.200 0.000 0.000 2.414 184 E HA 0.139 4.485 4.350 -0.008 0.000 0.263 184 E C -0.822 175.776 176.600 -0.003 0.000 1.000 184 E CA -0.089 56.310 56.400 -0.002 0.000 0.914 184 E CB 0.331 30.028 29.700 -0.004 0.000 0.948 184 E HN 0.432 nan 8.360 nan 0.000 0.444 185 I N 5.102 125.671 120.570 -0.001 0.000 2.355 185 I HA 0.208 4.373 4.170 -0.008 0.000 0.288 185 I C -0.476 175.635 176.117 -0.009 0.000 0.999 185 I CA -0.546 60.752 61.300 -0.003 0.000 1.163 185 I CB 1.011 39.016 38.000 0.009 0.000 1.316 185 I HN 0.520 nan 8.210 nan 0.000 0.454 186 N N 2.553 121.237 118.700 -0.027 0.000 2.697 186 N HA 0.346 5.081 4.740 -0.008 0.000 0.272 186 N C -0.139 175.321 175.510 -0.084 0.000 1.381 186 N CA -0.887 52.140 53.050 -0.038 0.000 0.797 186 N CB 1.254 39.723 38.487 -0.031 0.000 1.523 186 N HN 0.268 nan 8.380 nan 0.000 0.518 187 S N -2.064 113.575 115.700 -0.101 0.000 2.614 187 S HA 0.360 4.825 4.470 -0.008 0.000 0.230 187 S C 1.306 175.816 174.600 -0.149 0.000 0.952 187 S CA -0.116 57.967 58.200 -0.194 0.000 0.949 187 S CB -0.646 62.444 63.200 -0.184 0.000 0.786 187 S HN 0.758 nan 8.310 nan 0.000 0.478 188 A N 2.536 125.305 122.820 -0.086 0.000 1.883 188 A HA 0.015 4.331 4.320 -0.008 0.000 0.217 188 A C 2.099 179.648 177.584 -0.058 0.000 1.186 188 A CA 1.428 53.438 52.037 -0.046 0.000 0.624 188 A CB -0.849 18.141 19.000 -0.017 0.000 0.822 188 A HN 0.571 nan 8.150 nan 0.000 0.444 189 L N -0.098 121.076 121.223 -0.081 0.000 2.017 189 L HA -0.202 4.134 4.340 -0.008 0.000 0.208 189 L C 2.685 179.477 176.870 -0.130 0.000 1.073 189 L CA 1.774 56.566 54.840 -0.079 0.000 0.745 189 L CB -0.639 41.378 42.059 -0.069 0.000 0.894 189 L HN 0.444 nan 8.230 nan 0.000 0.432 190 V N -2.335 117.447 119.914 -0.220 0.000 2.358 190 V HA -0.271 3.845 4.120 -0.008 0.000 0.246 190 V C 2.341 178.283 176.094 -0.253 0.000 1.047 190 V CA 1.282 63.401 62.300 -0.302 0.000 1.035 190 V CB -0.803 30.740 31.823 -0.466 0.000 0.658 190 V HN 0.316 nan 8.190 nan 0.000 0.452 191 L N 0.070 121.190 121.223 -0.170 0.000 1.990 191 L HA -0.277 4.059 4.340 -0.008 0.000 0.213 191 L C 2.875 179.758 176.870 0.021 0.000 1.072 191 L CA 2.693 57.484 54.840 -0.082 0.000 0.755 191 L CB -0.510 41.515 42.059 -0.058 0.000 0.889 191 L HN 0.405 nan 8.230 nan 0.000 0.432 192 K N -0.607 119.806 120.400 0.021 0.000 2.009 192 K HA -0.223 4.093 4.320 -0.008 0.000 0.210 192 K C 2.023 178.654 176.600 0.052 0.000 1.049 192 K CA 1.937 58.276 56.287 0.087 0.000 0.929 192 K CB -0.252 32.282 32.500 0.056 0.000 0.714 192 K HN 0.167 nan 8.250 nan 0.000 0.440 193 V N 1.081 120.951 119.914 -0.072 0.000 2.307 193 V HA -0.228 3.888 4.120 -0.008 0.000 0.245 193 V C 2.269 178.219 176.094 -0.240 0.000 1.045 193 V CA 2.548 64.775 62.300 -0.122 0.000 1.024 193 V CB -0.300 31.438 31.823 -0.142 0.000 0.651 193 V HN 0.670 nan 8.190 nan 0.000 0.449 194 S N -0.860 114.538 115.700 -0.503 0.000 2.383 194 S HA -0.274 4.191 4.470 -0.008 0.000 0.227 194 S C 1.997 176.681 174.600 0.140 0.000 1.026 194 S CA 1.543 59.537 58.200 -0.343 0.000 0.981 194 S CB -0.977 62.013 63.200 -0.351 0.000 0.818 194 S HN 0.840 nan 8.310 nan 0.000 0.472 195 W N 2.204 123.488 121.300 -0.028 0.000 2.354 195 W HA -0.082 4.573 4.660 -0.008 0.000 0.315 195 W C 1.875 178.448 176.519 0.091 0.000 1.206 195 W CA 1.080 58.480 57.345 0.091 0.000 1.290 195 W CB -0.229 29.308 29.460 0.128 0.000 1.152 195 W HN 0.294 nan 8.180 nan 0.000 0.489 196 I N 0.709 121.276 120.570 -0.005 0.000 2.179 196 I HA -0.324 3.841 4.170 -0.008 0.000 0.242 196 I C 2.369 178.442 176.117 -0.073 0.000 1.088 196 I CA 1.783 62.977 61.300 -0.177 0.000 1.357 196 I CB -1.142 36.830 38.000 -0.047 0.000 1.051 196 I HN -0.099 nan 8.210 nan 0.000 0.409 197 T N 1.121 115.737 114.554 0.103 0.000 2.720 197 T HA -0.236 4.109 4.350 -0.008 0.000 0.268 197 T C 1.684 176.436 174.700 0.087 0.000 1.037 197 T CA 1.669 63.909 62.100 0.232 0.000 1.144 197 T CB -0.455 68.692 68.868 0.465 0.000 0.864 197 T HN 0.308 nan 8.240 nan 0.000 0.444 198 F N 1.469 121.378 119.950 -0.070 0.000 2.171 198 F HA -0.031 4.492 4.527 -0.007 0.000 0.300 198 F C 1.789 177.372 175.800 -0.362 0.000 1.090 198 F CA 0.709 58.599 58.000 -0.183 0.000 1.293 198 F CB -0.462 38.480 39.000 -0.097 0.000 1.013 198 F HN -0.006 nan 8.300 nan 0.000 0.486 199 L N 0.330 121.181 121.223 -0.619 0.000 2.046 199 L HA -0.200 4.135 4.340 -0.008 0.000 0.208 199 L C 2.391 179.004 176.870 -0.428 0.000 1.077 199 L CA 1.645 56.051 54.840 -0.724 0.000 0.747 199 L CB -1.434 40.096 42.059 -0.881 0.000 0.896 199 L HN 0.225 nan 8.230 nan 0.000 0.432 200 L N -1.229 119.840 121.223 -0.256 0.000 2.046 200 L HA -0.183 4.153 4.340 -0.008 0.000 0.208 200 L C 2.616 179.215 176.870 -0.452 0.000 1.077 200 L CA 1.202 55.992 54.840 -0.084 0.000 0.747 200 L CB -0.782 41.431 42.059 0.257 0.000 0.896 200 L HN 0.245 nan 8.230 nan 0.000 0.432 201 A N 0.141 122.298 122.820 -1.106 0.000 1.930 201 A HA -0.239 4.077 4.320 -0.008 0.000 0.217 201 A C 2.409 179.567 177.584 -0.710 0.000 1.175 201 A CA 1.886 53.038 52.037 -1.475 0.000 0.627 201 A CB -0.426 17.754 19.000 -1.366 0.000 0.815 201 A HN 0.361 nan 8.150 nan 0.000 0.443 202 K N -0.542 119.423 120.400 -0.725 0.000 2.057 202 K HA -0.095 4.221 4.320 -0.008 0.000 0.207 202 K C 1.918 178.334 176.600 -0.307 0.000 1.049 202 K CA 1.505 57.457 56.287 -0.559 0.000 0.931 202 K CB -0.516 31.492 32.500 -0.820 0.000 0.714 202 K HN 0.354 nan 8.250 nan 0.000 0.440 203 G N 0.187 108.831 108.800 -0.259 0.000 2.511 203 G HA2 -0.180 3.775 3.960 -0.008 0.000 0.217 203 G HA3 -0.180 3.775 3.960 -0.008 0.000 0.217 203 G C 1.234 176.084 174.900 -0.084 0.000 1.133 203 G CA 0.408 45.434 45.100 -0.123 0.000 0.792 203 G HN 0.316 nan 8.290 nan 0.000 0.539 204 E N 0.199 120.339 120.200 -0.101 0.000 2.005 204 E HA 0.163 4.508 4.350 -0.008 0.000 0.191 204 E C 2.007 178.587 176.600 -0.034 0.000 0.987 204 E CA 1.259 57.646 56.400 -0.022 0.000 0.814 204 E CB -0.276 29.471 29.700 0.079 0.000 0.772 204 E HN 0.210 nan 8.360 nan 0.000 0.453 205 V N 0.122 119.996 119.914 -0.067 0.000 2.908 205 V HA 0.650 4.766 4.120 -0.008 0.000 0.369 205 V C 0.039 176.103 176.094 -0.050 0.000 1.259 205 V CA 0.546 62.823 62.300 -0.038 0.000 1.406 205 V CB -0.311 31.502 31.823 -0.017 0.000 1.475 205 V HN 0.216 nan 8.190 nan 0.000 0.587 211 D N 0.270 120.704 120.400 0.058 0.000 4.621 211 D HA -0.134 4.501 4.640 -0.008 0.000 0.241 211 D C 0.552 176.903 176.300 0.086 0.000 1.065 211 D CA 0.598 54.635 54.000 0.061 0.000 1.247 211 D CB -0.608 40.223 40.800 0.052 0.000 0.793 211 D HN 0.853 nan 8.370 nan 0.000 0.391 212 L N 3.636 124.911 121.223 0.087 0.000 2.127 212 L HA -0.042 4.293 4.340 -0.008 0.000 0.203 212 L C 2.148 179.106 176.870 0.146 0.000 1.080 212 L CA 0.871 55.777 54.840 0.110 0.000 0.768 212 L CB -0.428 41.672 42.059 0.070 0.000 0.924 212 L HN 0.445 nan 8.230 nan 0.000 0.444 213 V N 0.727 120.714 119.914 0.122 0.000 2.261 213 V HA -0.311 3.804 4.120 -0.008 0.000 0.246 213 V C 2.579 178.779 176.094 0.177 0.000 1.047 213 V CA 1.932 64.323 62.300 0.152 0.000 1.015 213 V CB -0.364 31.522 31.823 0.105 0.000 0.642 213 V HN 0.310 nan 8.190 nan 0.000 0.446 214 I N -0.087 120.561 120.570 0.131 0.000 2.286 214 I HA -0.181 3.984 4.170 -0.008 0.000 0.248 214 I C 2.568 178.773 176.117 0.147 0.000 1.115 214 I CA 1.441 62.810 61.300 0.115 0.000 1.392 214 I CB -0.523 37.527 38.000 0.084 0.000 1.065 214 I HN 0.154 nan 8.210 nan 0.000 0.418 215 S N 0.080 115.891 115.700 0.186 0.000 2.370 215 S HA -0.216 4.249 4.470 -0.008 0.000 0.226 215 S C 1.950 176.759 174.600 0.349 0.000 1.033 215 S CA 1.501 59.877 58.200 0.293 0.000 1.011 215 S CB -0.504 62.884 63.200 0.313 0.000 0.852 215 S HN 0.475 nan 8.310 nan 0.000 0.457 216 F N 2.196 122.204 119.950 0.096 0.000 2.186 216 F HA -0.054 4.468 4.527 -0.009 0.000 0.299 216 F C 2.251 178.033 175.800 -0.031 0.000 1.090 216 F CA 1.287 59.276 58.000 -0.018 0.000 1.307 216 F CB -0.584 38.395 39.000 -0.035 0.000 1.019 216 F HN 0.169 nan 8.300 nan 0.000 0.489 217 Q N 0.004 119.734 119.800 -0.117 0.000 2.170 217 Q HA -0.104 4.232 4.340 -0.008 0.000 0.203 217 Q C 0.955 176.870 176.000 -0.141 0.000 0.976 217 Q CA 0.716 56.399 55.803 -0.199 0.000 0.858 217 Q CB -0.305 28.421 28.738 -0.021 0.000 0.907 217 Q HN 0.370 nan 8.270 nan 0.000 0.433 221 C N 0.578 119.752 119.300 -0.210 0.000 2.429 221 C HA -0.098 4.357 4.460 -0.008 0.000 0.277 221 C C 2.654 177.323 174.990 -0.535 0.000 1.262 221 C CA 1.128 59.958 59.018 -0.313 0.000 1.733 221 C CB -0.429 27.065 27.740 -0.410 0.000 2.010 221 C HN 0.383 nan 8.230 nan 0.000 0.483 222 V N 0.842 120.581 119.914 -0.293 0.000 2.343 222 V HA -0.219 3.896 4.120 -0.008 0.000 0.247 222 V C 2.372 178.628 176.094 0.270 0.000 1.051 222 V CA 1.757 64.096 62.300 0.065 0.000 1.036 222 V CB -0.687 31.330 31.823 0.323 0.000 0.654 222 V HN 0.545 nan 8.190 nan 0.000 0.451 223 L N 0.088 121.382 121.223 0.119 0.000 2.042 223 L HA -0.247 4.088 4.340 -0.008 0.000 0.210 223 L C 2.374 179.325 176.870 0.136 0.000 1.076 223 L CA 2.196 57.119 54.840 0.139 0.000 0.749 223 L CB -0.586 41.459 42.059 -0.023 0.000 0.893 223 L HN 0.440 nan 8.230 nan 0.000 0.432 224 D N -0.979 119.447 120.400 0.044 0.000 2.104 224 D HA -0.310 4.325 4.640 -0.008 0.000 0.194 224 D C 2.085 178.439 176.300 0.090 0.000 0.994 224 D CA 1.427 55.452 54.000 0.041 0.000 0.830 224 D CB -0.150 40.645 40.800 -0.008 0.000 0.959 224 D HN 0.319 nan 8.370 nan 0.000 0.452 225 Y N -0.374 119.908 120.300 -0.030 0.000 2.128 225 Y HA -0.238 4.308 4.550 -0.007 0.000 0.284 225 Y C 1.771 177.598 175.900 -0.122 0.000 1.154 225 Y CA 1.839 59.897 58.100 -0.069 0.000 1.149 225 Y CB -0.472 37.929 38.460 -0.099 0.000 0.976 225 Y HN 0.035 nan 8.280 nan 0.000 0.505 226 F N -0.472 119.621 119.950 0.237 0.000 2.293 226 F HA -0.104 4.417 4.527 -0.009 0.000 0.297 226 F C 2.186 178.039 175.800 0.089 0.000 1.089 226 F CA 1.009 59.099 58.000 0.150 0.000 1.377 226 F CB -0.367 38.780 39.000 0.244 0.000 1.051 226 F HN 0.023 nan 8.300 nan 0.000 0.511 227 I N 0.261 120.968 120.570 0.228 0.000 2.179 227 I HA -0.326 3.839 4.170 -0.008 0.000 0.242 227 I C 2.203 178.353 176.117 0.053 0.000 1.088 227 I CA 1.507 62.879 61.300 0.121 0.000 1.357 227 I CB -0.448 37.576 38.000 0.039 0.000 1.051 227 I HN 0.063 nan 8.210 nan 0.000 0.409 228 K N 0.589 120.980 120.400 -0.016 0.000 2.147 228 K HA -0.108 4.207 4.320 -0.008 0.000 0.205 228 K C 1.812 178.362 176.600 -0.083 0.000 1.049 228 K CA 1.162 57.412 56.287 -0.062 0.000 0.936 228 K CB -0.120 32.317 32.500 -0.105 0.000 0.722 228 K HN 0.360 nan 8.250 nan 0.000 0.446 229 L N 0.806 121.956 121.223 -0.122 0.000 2.591 229 L HA 0.045 4.380 4.340 -0.008 0.000 0.228 229 L C 0.326 177.214 176.870 0.031 0.000 1.133 229 L CA -0.109 54.679 54.840 -0.087 0.000 0.880 229 L CB 0.209 42.175 42.059 -0.155 0.000 1.033 229 L HN -0.064 nan 8.230 nan 0.000 0.450 230 S N 0.127 115.877 115.700 0.082 0.000 2.554 230 S HA 0.345 4.810 4.470 -0.008 0.000 0.278 230 S C -2.156 172.503 174.600 0.098 0.000 1.242 230 S CA -1.025 57.261 58.200 0.143 0.000 1.051 230 S CB 1.141 64.508 63.200 0.278 0.000 0.986 230 S HN -0.067 nan 8.310 nan 0.000 0.502 231 P HA 0.213 nan 4.420 nan 0.000 0.263 231 P C -2.347 174.999 177.300 0.077 0.000 1.195 231 P CA -0.780 62.363 63.100 0.072 0.000 0.762 231 P CB -0.251 31.490 31.700 0.069 0.000 0.799 235 L N 1.167 122.422 121.223 0.054 0.000 2.325 235 L HA 0.426 4.762 4.340 -0.008 0.000 0.279 235 L C 0.389 177.262 176.870 0.005 0.000 1.054 235 L CA -0.246 54.577 54.840 -0.030 0.000 0.804 235 L CB 1.452 43.493 42.059 -0.030 0.000 1.200 235 L HN -0.002 nan 8.230 nan 0.000 0.436 236 K N 1.149 121.548 120.400 -0.002 0.000 2.090 236 K HA 0.268 4.583 4.320 -0.008 0.000 0.250 236 K C -0.533 176.124 176.600 0.096 0.000 1.004 236 K CA -0.791 55.526 56.287 0.049 0.000 0.919 236 K CB 1.135 33.667 32.500 0.053 0.000 1.045 236 K HN 0.394 nan 8.250 nan 0.000 0.471 237 E N 1.749 121.979 120.200 0.051 0.000 2.366 237 E HA 0.064 4.409 4.350 -0.008 0.000 0.266 237 E C -1.801 174.788 176.600 -0.018 0.000 1.051 237 E CA -1.495 54.908 56.400 0.004 0.000 0.884 237 E CB 0.726 30.414 29.700 -0.019 0.000 1.006 237 E HN 0.227 nan 8.360 nan 0.000 0.417 238 P HA 0.032 nan 4.420 nan 0.000 0.262 238 P C 0.086 177.221 177.300 -0.276 0.000 1.304 238 P CA 0.391 63.350 63.100 -0.235 0.000 0.859 238 P CB 0.156 31.679 31.700 -0.295 0.000 1.310 239 Y N 1.134 121.392 120.300 -0.070 0.000 2.293 239 Y HA -0.118 4.429 4.550 -0.006 0.000 0.291 239 Y C 2.723 178.579 175.900 -0.073 0.000 1.137 239 Y CA 1.351 59.400 58.100 -0.085 0.000 1.202 239 Y CB -0.640 37.737 38.460 -0.139 0.000 0.990 239 Y HN -0.069 nan 8.280 nan 0.000 0.537 240 K N 0.086 120.525 120.400 0.066 0.000 2.032 240 K HA -0.176 4.139 4.320 -0.008 0.000 0.209 240 K C 2.015 178.617 176.600 0.004 0.000 1.048 240 K CA 2.055 58.359 56.287 0.028 0.000 0.927 240 K CB -0.377 32.135 32.500 0.020 0.000 0.712 240 K HN 0.141 nan 8.250 nan 0.000 0.441 241 T N 0.458 115.000 114.554 -0.020 0.000 2.759 241 T HA -0.147 4.199 4.350 -0.008 0.000 0.269 241 T C 1.697 176.378 174.700 -0.031 0.000 1.042 241 T CA 1.370 63.452 62.100 -0.031 0.000 1.140 241 T CB -0.325 68.513 68.868 -0.049 0.000 0.864 241 T HN 0.439 nan 8.240 nan 0.000 0.455 242 A N 0.983 123.779 122.820 -0.040 0.000 2.209 242 A HA 0.099 4.415 4.320 -0.008 0.000 0.212 242 A C 2.157 179.735 177.584 -0.010 0.000 1.158 242 A CA 1.039 53.055 52.037 -0.035 0.000 0.742 242 A CB -0.480 18.488 19.000 -0.052 0.000 0.790 242 A HN 0.523 nan 8.150 nan 0.000 0.472 243 V N -3.151 116.763 119.914 0.001 0.000 3.427 243 V HA 0.336 4.451 4.120 -0.008 0.000 0.305 243 V C 0.560 176.653 176.094 -0.000 0.000 1.412 243 V CA -0.714 61.589 62.300 0.004 0.000 1.086 243 V CB -0.847 30.985 31.823 0.014 0.000 0.964 243 V HN 0.231 nan 8.190 nan 0.000 0.439 271 T N -0.782 113.753 114.554 -0.032 0.000 3.308 271 T HA 0.052 4.398 4.350 -0.008 0.000 0.255 271 T C 1.716 176.388 174.700 -0.047 0.000 1.162 271 T CA 1.460 63.530 62.100 -0.049 0.000 1.031 271 T CB -0.788 68.054 68.868 -0.043 0.000 0.973 271 T HN 0.395 nan 8.240 nan 0.000 0.544 272 R N 0.231 120.709 120.500 -0.037 0.000 2.073 272 R HA -0.007 4.328 4.340 -0.008 0.000 0.234 272 R C 2.154 178.433 176.300 -0.035 0.000 1.134 272 R CA 1.287 57.365 56.100 -0.036 0.000 0.952 272 R CB -0.219 30.061 30.300 -0.032 0.000 0.850 272 R HN 0.378 nan 8.270 nan 0.000 0.433 273 I N 1.010 121.567 120.570 -0.021 0.000 2.163 273 I HA -0.280 3.886 4.170 -0.008 0.000 0.243 273 I C 2.470 178.591 176.117 0.006 0.000 1.085 273 I CA 1.343 62.650 61.300 0.011 0.000 1.347 273 I CB -0.733 37.286 38.000 0.030 0.000 1.044 273 I HN 0.203 nan 8.210 nan 0.000 0.408 274 I N 0.875 121.425 120.570 -0.034 0.000 2.264 274 I HA -0.321 3.844 4.170 -0.008 0.000 0.248 274 I C 2.405 178.504 176.117 -0.031 0.000 1.111 274 I CA 1.478 62.748 61.300 -0.050 0.000 1.382 274 I CB 0.019 37.954 38.000 -0.108 0.000 1.060 274 I HN 0.296 nan 8.210 nan 0.000 0.418 275 E N -0.459 119.721 120.200 -0.035 0.000 2.072 275 E HA -0.195 4.151 4.350 -0.008 0.000 0.191 275 E C 2.219 178.801 176.600 -0.030 0.000 0.985 275 E CA 1.535 57.916 56.400 -0.031 0.000 0.801 275 E CB -0.110 29.566 29.700 -0.039 0.000 0.750 275 E HN 0.346 nan 8.360 nan 0.000 0.452 276 V N 1.637 121.522 119.914 -0.049 0.000 2.287 276 V HA -0.280 3.835 4.120 -0.008 0.000 0.248 276 V C 2.356 178.443 176.094 -0.012 0.000 1.053 276 V CA 1.588 63.825 62.300 -0.104 0.000 1.027 276 V CB -0.517 31.163 31.823 -0.239 0.000 0.646 276 V HN 0.252 nan 8.190 nan 0.000 0.447 277 L N -0.818 120.463 121.223 0.096 0.000 2.012 277 L HA -0.244 4.091 4.340 -0.008 0.000 0.210 277 L C 2.677 179.660 176.870 0.188 0.000 1.073 277 L CA 1.918 56.879 54.840 0.202 0.000 0.748 277 L CB -0.702 41.420 42.059 0.106 0.000 0.891 277 L HN 0.404 nan 8.230 nan 0.000 0.431 278 C N -0.137 119.212 119.300 0.082 0.000 2.436 278 C HA -0.164 4.291 4.460 -0.008 0.000 0.277 278 C C 2.494 177.535 174.990 0.085 0.000 1.241 278 C CA 0.636 59.702 59.018 0.080 0.000 1.721 278 C CB -0.790 26.967 27.740 0.027 0.000 2.043 278 C HN 0.399 nan 8.230 nan 0.000 0.472 279 K N 0.616 121.038 120.400 0.037 0.000 2.574 279 K HA -0.064 4.252 4.320 -0.008 0.000 0.193 279 K C 1.521 178.123 176.600 0.003 0.000 1.035 279 K CA 0.664 56.957 56.287 0.009 0.000 0.982 279 K CB -0.067 32.418 32.500 -0.024 0.000 0.795 279 K HN 0.628 nan 8.250 nan 0.000 0.491 280 E N -0.858 119.369 120.200 0.045 0.000 2.332 280 E HA 0.014 4.360 4.350 -0.008 0.000 0.202 280 E C 0.831 177.389 176.600 -0.070 0.000 0.877 280 E CA 0.629 57.024 56.400 -0.008 0.000 0.979 280 E CB 0.336 30.056 29.700 0.033 0.000 0.969 280 E HN 0.394 nan 8.360 nan 0.000 0.495 281 H N 0.912 120.036 119.070 0.090 0.000 2.586 281 H HA 0.207 4.758 4.556 -0.008 0.000 0.273 281 H C -0.530 174.866 175.328 0.113 0.000 0.997 281 H CA 0.073 56.203 56.048 0.136 0.000 1.177 281 H CB 0.371 30.311 29.762 0.298 0.000 1.471 281 H HN 0.046 nan 8.280 nan 0.000 0.538 282 E N 0.003 120.294 120.200 0.151 0.000 2.252 282 E HA -0.198 4.147 4.350 -0.008 0.000 0.199 282 E C -0.813 175.859 176.600 0.121 0.000 1.352 282 E CA 0.110 56.569 56.400 0.098 0.000 0.682 282 E CB -1.655 28.080 29.700 0.059 0.000 1.142 282 E HN 0.400 nan 8.360 nan 0.000 0.367 283 C N 0.840 120.215 119.300 0.124 0.000 2.486 283 C HA 0.409 4.864 4.460 -0.008 0.000 0.348 283 C C 0.837 175.864 174.990 0.061 0.000 1.203 283 C CA -1.002 58.083 59.018 0.112 0.000 1.911 283 C CB 1.272 29.080 27.740 0.113 0.000 2.340 283 C HN 0.527 nan 8.230 nan 0.000 0.511 284 N N 1.131 119.863 118.700 0.053 0.000 2.399 284 N HA 0.177 4.912 4.740 -0.008 0.000 0.259 284 N C 0.831 176.352 175.510 0.017 0.000 1.160 284 N CA -0.096 52.972 53.050 0.031 0.000 0.946 284 N CB 0.125 38.630 38.487 0.031 0.000 1.156 284 N HN 0.581 nan 8.380 nan 0.000 0.489 285 I N 1.687 122.261 120.570 0.007 0.000 2.264 285 I HA -0.263 3.902 4.170 -0.008 0.000 0.248 285 I C 1.322 177.431 176.117 -0.013 0.000 1.111 285 I CA 0.948 62.243 61.300 -0.007 0.000 1.382 285 I CB -0.045 37.946 38.000 -0.015 0.000 1.060 285 I HN 0.451 nan 8.210 nan 0.000 0.418 286 D N 0.944 121.336 120.400 -0.013 0.000 2.117 286 D HA -0.161 4.474 4.640 -0.008 0.000 0.198 286 D C 2.092 178.385 176.300 -0.011 0.000 0.982 286 D CA 1.262 55.248 54.000 -0.024 0.000 0.828 286 D CB -0.189 40.597 40.800 -0.024 0.000 0.967 286 D HN 0.472 nan 8.370 nan 0.000 0.464 287 E N 0.391 120.595 120.200 0.007 0.000 2.106 287 E HA -0.096 4.249 4.350 -0.008 0.000 0.192 287 E C 2.343 178.966 176.600 0.039 0.000 0.984 287 E CA 0.428 56.843 56.400 0.024 0.000 0.806 287 E CB 0.181 29.900 29.700 0.032 0.000 0.750 287 E HN 0.057 nan 8.360 nan 0.000 0.458 288 V N 1.664 121.595 119.914 0.028 0.000 2.343 288 V HA -0.265 3.850 4.120 -0.008 0.000 0.247 288 V C 2.122 178.273 176.094 0.096 0.000 1.051 288 V CA 1.699 64.020 62.300 0.035 0.000 1.036 288 V CB -0.373 31.442 31.823 -0.014 0.000 0.654 288 V HN 0.191 nan 8.190 nan 0.000 0.451 289 K N 0.201 120.639 120.400 0.064 0.000 2.063 289 K HA -0.215 4.100 4.320 -0.008 0.000 0.208 289 K C 2.195 178.900 176.600 0.176 0.000 1.048 289 K CA 1.672 58.020 56.287 0.101 0.000 0.928 289 K CB -0.410 32.066 32.500 -0.039 0.000 0.713 289 K HN 0.520 nan 8.250 nan 0.000 0.442 290 N N 1.003 119.745 118.700 0.071 0.000 2.069 290 N HA -0.164 4.571 4.740 -0.008 0.000 0.191 290 N C 1.762 177.387 175.510 0.191 0.000 1.031 290 N CA 1.433 54.531 53.050 0.079 0.000 0.852 290 N CB 0.047 38.555 38.487 0.035 0.000 1.018 290 N HN -0.061 nan 8.380 nan 0.000 0.423 291 V N 0.700 120.719 119.914 0.175 0.000 2.407 291 V HA -0.222 3.894 4.120 -0.008 0.000 0.248 291 V C 2.109 178.366 176.094 0.271 0.000 1.055 291 V CA 1.635 64.044 62.300 0.181 0.000 1.049 291 V CB -0.968 30.932 31.823 0.128 0.000 0.662 291 V HN 0.371 nan 8.190 nan 0.000 0.455 292 Y N -0.098 120.335 120.300 0.222 0.000 2.165 292 Y HA -0.283 4.263 4.550 -0.007 0.000 0.286 292 Y C 2.161 178.281 175.900 0.368 0.000 1.155 292 Y CA 2.029 60.305 58.100 0.294 0.000 1.164 292 Y CB -0.265 38.361 38.460 0.277 0.000 0.978 292 Y HN 0.225 nan 8.280 nan 0.000 0.513 293 F N 0.464 120.575 119.950 0.269 0.000 2.118 293 F HA -0.031 4.491 4.527 -0.009 0.000 0.293 293 F C 1.922 177.773 175.800 0.085 0.000 1.102 293 F CA 1.695 59.802 58.000 0.178 0.000 1.247 293 F CB -0.481 38.619 39.000 0.167 0.000 1.017 293 F HN 0.006 nan 8.300 nan 0.000 0.475 294 K N -0.771 119.797 120.400 0.280 0.000 2.681 294 K HA 0.288 4.604 4.320 -0.008 0.000 0.211 294 K C -0.034 176.631 176.600 0.108 0.000 1.075 294 K CA 0.072 56.453 56.287 0.156 0.000 1.141 294 K CB -0.008 32.573 32.500 0.135 0.000 0.896 294 K HN 0.164 nan 8.250 nan 0.000 0.470 295 N N -0.348 118.417 118.700 0.108 0.000 2.500 295 N HA -0.014 4.721 4.740 -0.008 0.000 0.292 295 N C 0.630 176.184 175.510 0.074 0.000 0.775 295 N CA 0.036 53.134 53.050 0.080 0.000 1.052 295 N CB -0.273 38.270 38.487 0.093 0.000 1.737 295 N HN 0.126 nan 8.380 nan 0.000 1.182 296 F N 2.615 122.519 119.950 -0.078 0.000 2.206 296 F HA 0.290 4.813 4.527 -0.007 0.000 0.298 296 F C 2.082 177.787 175.800 -0.157 0.000 1.090 296 F CA 0.857 58.770 58.000 -0.144 0.000 1.323 296 F CB -0.031 38.790 39.000 -0.299 0.000 1.028 296 F HN -0.050 nan 8.300 nan 0.000 0.492 297 I N 0.111 120.503 120.570 -0.296 0.000 2.584 297 I HA -0.073 4.092 4.170 -0.008 0.000 0.255 297 I C -0.724 175.224 176.117 -0.283 0.000 1.145 297 I CA 0.326 61.383 61.300 -0.405 0.000 1.462 297 I CB -1.119 36.685 38.000 -0.327 0.000 1.102 297 I HN 0.066 nan 8.210 nan 0.000 0.433 298 P HA -0.225 nan 4.420 nan 0.000 0.214 298 P C 0.912 178.111 177.300 -0.169 0.000 1.163 298 P CA 1.234 64.263 63.100 -0.119 0.000 0.889 298 P CB -0.151 31.525 31.700 -0.040 0.000 0.790 302 S N 1.967 117.536 115.700 -0.219 0.000 3.397 302 S HA 0.411 4.876 4.470 -0.008 0.000 0.242 302 S C 0.634 175.122 174.600 -0.187 0.000 1.173 302 S CA 0.693 58.797 58.200 -0.160 0.000 1.225 302 S CB -1.206 61.926 63.200 -0.114 0.000 1.188 302 S HN 0.495 nan 8.310 nan 0.000 0.459 312 P HA 0.248 nan 4.420 nan 0.000 0.271 312 P C 0.083 177.425 177.300 0.070 0.000 1.233 312 P CA -0.317 62.804 63.100 0.035 0.000 0.789 312 P CB 0.770 32.479 31.700 0.015 0.000 0.951 313 E N 0.391 120.628 120.200 0.062 0.000 2.425 313 E HA -0.030 4.315 4.350 -0.008 0.000 0.258 313 E C 1.067 177.715 176.600 0.079 0.000 1.151 313 E CA -0.108 56.336 56.400 0.073 0.000 0.958 313 E CB 0.913 30.646 29.700 0.056 0.000 0.968 313 E HN 0.239 nan 8.360 nan 0.000 0.451 314 V N 1.550 121.514 119.914 0.083 0.000 2.282 314 V HA -0.255 3.860 4.120 -0.008 0.000 0.249 314 V C 2.138 178.275 176.094 0.072 0.000 1.057 314 V CA 2.156 64.504 62.300 0.081 0.000 1.032 314 V CB -0.879 30.985 31.823 0.067 0.000 0.645 314 V HN 0.545 nan 8.190 nan 0.000 0.447 315 E N 0.976 121.213 120.200 0.061 0.000 2.130 315 E HA -0.209 4.137 4.350 -0.008 0.000 0.196 315 E C 2.212 178.848 176.600 0.061 0.000 0.998 315 E CA 1.430 57.865 56.400 0.059 0.000 0.806 315 E CB -0.666 29.062 29.700 0.048 0.000 0.738 315 E HN 0.715 nan 8.360 nan 0.000 0.459 316 N N 0.144 118.877 118.700 0.056 0.000 2.084 316 N HA -0.142 4.593 4.740 -0.008 0.000 0.190 316 N C 1.859 177.407 175.510 0.063 0.000 1.030 316 N CA 1.105 54.185 53.050 0.050 0.000 0.849 316 N CB -0.160 38.350 38.487 0.038 0.000 1.012 316 N HN 0.202 nan 8.380 nan 0.000 0.423 317 L N 0.259 121.527 121.223 0.075 0.000 2.046 317 L HA -0.119 4.216 4.340 -0.008 0.000 0.208 317 L C 2.725 179.667 176.870 0.120 0.000 1.077 317 L CA 1.014 55.911 54.840 0.095 0.000 0.747 317 L CB -0.681 41.442 42.059 0.107 0.000 0.896 317 L HN 0.171 nan 8.230 nan 0.000 0.432 318 S N 0.298 116.063 115.700 0.109 0.000 2.356 318 S HA -0.258 4.207 4.470 -0.008 0.000 0.223 318 S C 2.056 176.751 174.600 0.158 0.000 1.032 318 S CA 1.990 60.270 58.200 0.133 0.000 1.005 318 S CB -0.076 63.185 63.200 0.102 0.000 0.867 318 S HN 0.345 nan 8.310 nan 0.000 0.449 319 K N 1.162 121.628 120.400 0.111 0.000 2.057 319 K HA -0.074 4.242 4.320 -0.008 0.000 0.207 319 K C 2.191 178.844 176.600 0.088 0.000 1.049 319 K CA 1.630 57.972 56.287 0.092 0.000 0.931 319 K CB -0.419 32.119 32.500 0.062 0.000 0.714 319 K HN 0.262 nan 8.250 nan 0.000 0.440 320 R N -0.537 120.018 120.500 0.091 0.000 2.092 320 R HA -0.147 4.188 4.340 -0.008 0.000 0.231 320 R C 2.176 178.536 176.300 0.099 0.000 1.119 320 R CA 1.690 57.837 56.100 0.078 0.000 0.970 320 R CB -1.043 29.301 30.300 0.075 0.000 0.864 320 R HN 0.475 nan 8.270 nan 0.000 0.440 321 Y N 1.141 121.467 120.300 0.043 0.000 2.145 321 Y HA -0.146 4.399 4.550 -0.007 0.000 0.286 321 Y C 2.131 178.088 175.900 0.094 0.000 1.145 321 Y CA 2.248 60.372 58.100 0.041 0.000 1.148 321 Y CB -0.412 38.052 38.460 0.007 0.000 0.981 321 Y HN 0.330 nan 8.280 nan 0.000 0.507 322 E N 0.160 120.412 120.200 0.087 0.000 2.097 322 E HA -0.295 4.051 4.350 -0.008 0.000 0.196 322 E C 1.984 178.590 176.600 0.010 0.000 1.000 322 E CA 1.920 58.380 56.400 0.101 0.000 0.804 322 E CB -0.167 29.632 29.700 0.165 0.000 0.740 322 E HN 0.698 nan 8.360 nan 0.000 0.454 323 E N 0.143 120.330 120.200 -0.022 0.000 2.085 323 E HA -0.192 4.154 4.350 -0.008 0.000 0.194 323 E C 2.214 178.750 176.600 -0.106 0.000 0.994 323 E CA 1.219 57.587 56.400 -0.052 0.000 0.801 323 E CB -0.085 29.598 29.700 -0.028 0.000 0.743 323 E HN 0.404 nan 8.360 nan 0.000 0.453 324 I N 0.405 120.889 120.570 -0.143 0.000 2.315 324 I HA -0.253 3.912 4.170 -0.008 0.000 0.248 324 I C 2.448 178.444 176.117 -0.202 0.000 1.117 324 I CA 0.889 62.089 61.300 -0.166 0.000 1.404 324 I CB -0.182 37.727 38.000 -0.152 0.000 1.071 324 I HN 0.198 nan 8.210 nan 0.000 0.419 325 Y N 1.817 121.844 120.300 -0.455 0.000 2.145 325 Y HA -0.226 4.319 4.550 -0.008 0.000 0.286 325 Y C 2.189 177.994 175.900 -0.158 0.000 1.145 325 Y CA 1.562 59.450 58.100 -0.354 0.000 1.148 325 Y CB -0.671 37.516 38.460 -0.456 0.000 0.981 325 Y HN 0.008 nan 8.280 nan 0.000 0.507 326 L N 0.639 121.515 121.223 -0.578 0.000 2.083 326 L HA -0.215 4.120 4.340 -0.008 0.000 0.209 326 L C 2.721 179.389 176.870 -0.337 0.000 1.083 326 L CA 1.972 56.463 54.840 -0.582 0.000 0.752 326 L CB -0.581 41.293 42.059 -0.307 0.000 0.899 326 L HN 0.233 nan 8.230 nan 0.000 0.433 327 K N 0.049 120.314 120.400 -0.225 0.000 2.097 327 K HA -0.146 4.170 4.320 -0.008 0.000 0.205 327 K C 1.739 178.257 176.600 -0.136 0.000 1.050 327 K CA 1.344 57.541 56.287 -0.150 0.000 0.938 327 K CB 0.105 32.540 32.500 -0.108 0.000 0.718 327 K HN 0.297 nan 8.250 nan 0.000 0.442 328 N N 0.830 119.450 118.700 -0.134 0.000 2.416 328 N HA -0.037 4.698 4.740 -0.008 0.000 0.177 328 N C -0.202 175.266 175.510 -0.070 0.000 1.036 328 N CA 0.612 53.617 53.050 -0.076 0.000 0.901 328 N CB 0.295 38.764 38.487 -0.031 0.000 0.976 328 N HN 0.152 nan 8.380 nan 0.000 0.444 329 K N 0.183 120.497 120.400 -0.142 0.000 3.281 329 K HA -0.181 4.134 4.320 -0.008 0.000 0.295 329 K C -0.289 176.350 176.600 0.064 0.000 1.233 329 K CA 1.265 57.483 56.287 -0.116 0.000 0.866 329 K CB -0.979 31.446 32.500 -0.126 0.000 1.265 329 K HN 0.447 nan 8.250 nan 0.000 0.482 330 D N -0.053 120.436 120.400 0.148 0.000 3.009 330 D HA 0.259 4.894 4.640 -0.008 0.000 0.243 330 D C 0.485 177.027 176.300 0.404 0.000 1.204 330 D CA -0.068 54.077 54.000 0.242 0.000 1.171 330 D CB 0.018 40.909 40.800 0.153 0.000 0.954 330 D HN 0.107 nan 8.370 nan 0.000 0.241 331 L N 0.269 121.702 121.223 0.350 0.000 2.317 331 L HA 0.323 4.658 4.340 -0.008 0.000 0.281 331 L C -0.485 176.453 176.870 0.114 0.000 1.024 331 L CA -0.971 54.034 54.840 0.275 0.000 0.810 331 L CB 1.518 43.718 42.059 0.236 0.000 1.240 331 L HN 0.227 nan 8.230 nan 0.000 0.427 332 D N 2.312 122.538 120.400 -0.290 0.000 2.435 332 D HA 0.207 4.842 4.640 -0.008 0.000 0.230 332 D C 0.893 177.148 176.300 -0.074 0.000 1.215 332 D CA -0.104 53.559 54.000 -0.562 0.000 0.947 332 D CB 1.523 41.761 40.800 -0.937 0.000 1.048 332 D HN 0.598 nan 8.370 nan 0.000 0.512 333 A N 4.465 127.395 122.820 0.183 0.000 2.178 333 A HA -0.143 4.172 4.320 -0.008 0.000 0.218 333 A C 2.055 179.854 177.584 0.358 0.000 1.157 333 A CA 0.717 52.953 52.037 0.331 0.000 0.689 333 A CB -0.188 19.025 19.000 0.354 0.000 0.787 333 A HN 0.580 nan 8.150 nan 0.000 0.465 334 R N -0.545 119.992 120.500 0.062 0.000 2.152 334 R HA -0.002 4.333 4.340 -0.008 0.000 0.232 334 R C 1.477 177.804 176.300 0.045 0.000 1.117 334 R CA 1.096 57.254 56.100 0.097 0.000 0.981 334 R CB -0.447 29.867 30.300 0.023 0.000 0.870 334 R HN 0.506 nan 8.270 nan 0.000 0.451 335 L N -0.309 120.869 121.223 -0.075 0.000 2.362 335 L HA -0.104 4.231 4.340 -0.008 0.000 0.219 335 L C 1.645 178.337 176.870 -0.295 0.000 1.134 335 L CA 0.840 55.578 54.840 -0.170 0.000 0.807 335 L CB -0.325 41.608 42.059 -0.209 0.000 0.927 335 L HN 0.117 nan 8.230 nan 0.000 0.447 336 F N 0.042 119.776 119.950 -0.360 0.000 2.161 336 F HA -0.259 4.263 4.527 -0.007 0.000 0.300 336 F C 2.188 177.391 175.800 -0.995 0.000 1.089 336 F CA 1.196 58.648 58.000 -0.912 0.000 1.282 336 F CB -0.339 37.669 39.000 -1.653 0.000 1.010 336 F HN -0.006 nan 8.300 nan 0.000 0.485 337 L N -0.499 120.489 121.223 -0.392 0.000 2.191 337 L HA -0.208 4.127 4.340 -0.008 0.000 0.212 337 L C 1.222 178.136 176.870 0.073 0.000 1.103 337 L CA 1.020 55.820 54.840 -0.065 0.000 0.769 337 L CB -0.472 41.630 42.059 0.072 0.000 0.908 337 L HN 0.104 nan 8.230 nan 0.000 0.438 338 D N -2.022 118.385 120.400 0.012 0.000 2.349 338 D HA 0.003 4.639 4.640 -0.008 0.000 0.214 338 D C 0.196 176.602 176.300 0.177 0.000 1.063 338 D CA 0.048 54.103 54.000 0.091 0.000 0.847 338 D CB -0.004 40.811 40.800 0.026 0.000 0.933 338 D HN 0.313 nan 8.370 nan 0.000 0.513 339 H N 0.885 119.938 119.070 -0.028 0.000 2.626 339 H HA -0.165 4.387 4.556 -0.008 0.000 0.317 339 H C 0.015 175.333 175.328 -0.017 0.000 1.140 339 H CA 0.494 56.546 56.048 0.006 0.000 1.134 339 H CB -1.360 28.434 29.762 0.053 0.000 1.486 339 H HN 0.313 nan 8.280 nan 0.000 0.417 340 D N 1.230 121.615 120.400 -0.026 0.000 2.493 340 D HA -0.029 4.606 4.640 -0.008 0.000 0.240 340 D C 1.176 177.459 176.300 -0.030 0.000 1.142 340 D CA 0.222 54.196 54.000 -0.044 0.000 0.872 340 D CB 0.686 41.418 40.800 -0.114 0.000 1.173 340 D HN 0.453 nan 8.370 nan 0.000 0.467 341 K N 1.624 122.022 120.400 -0.004 0.000 2.160 341 K HA -0.164 4.152 4.320 -0.008 0.000 0.206 341 K C 1.887 178.473 176.600 -0.023 0.000 1.047 341 K CA 1.210 57.500 56.287 0.005 0.000 0.930 341 K CB -0.021 32.482 32.500 0.004 0.000 0.720 341 K HN 0.384 nan 8.250 nan 0.000 0.450 342 T N 0.823 115.342 114.554 -0.057 0.000 2.929 342 T HA -0.030 4.316 4.350 -0.008 0.000 0.271 342 T C 1.293 175.918 174.700 -0.125 0.000 1.085 342 T CA 0.860 62.908 62.100 -0.087 0.000 1.125 342 T CB 0.089 68.901 68.868 -0.093 0.000 0.874 342 T HN 0.126 nan 8.240 nan 0.000 0.494 343 L N 0.093 121.245 121.223 -0.119 0.000 2.693 343 L HA 0.314 4.649 4.340 -0.008 0.000 0.235 343 L C 0.727 177.699 176.870 0.170 0.000 1.127 343 L CA -0.101 54.697 54.840 -0.070 0.000 0.914 343 L CB 0.245 42.029 42.059 -0.459 0.000 1.193 343 L HN 0.138 nan 8.230 nan 0.000 0.502 344 Q N 0.355 120.219 119.800 0.106 0.000 2.312 344 Q HA 0.349 4.685 4.340 -0.008 0.000 0.236 344 Q C -0.315 175.740 176.000 0.091 0.000 0.965 344 Q CA 0.156 56.070 55.803 0.185 0.000 0.894 344 Q CB 1.407 30.231 28.738 0.144 0.000 1.225 344 Q HN 0.088 nan 8.270 nan 0.000 0.478 345 T N -0.977 113.632 114.554 0.091 0.000 2.864 345 T HA 0.452 4.798 4.350 -0.008 0.000 0.289 345 T C -1.084 173.677 174.700 0.101 0.000 1.082 345 T CA -1.080 61.047 62.100 0.045 0.000 1.009 345 T CB 1.385 70.246 68.868 -0.012 0.000 1.234 345 T HN 0.684 nan 8.240 nan 0.000 0.526 346 D N -1.247 119.220 120.400 0.112 0.000 2.414 346 D HA 0.387 5.023 4.640 -0.008 0.000 0.241 346 D C 1.262 177.631 176.300 0.116 0.000 1.008 346 D CA -0.671 53.393 54.000 0.107 0.000 1.001 346 D CB 1.011 41.862 40.800 0.085 0.000 1.277 346 D HN 0.449 nan 8.370 nan 0.000 0.538 347 S N 0.145 115.904 115.700 0.099 0.000 2.399 347 S HA -0.152 4.313 4.470 -0.008 0.000 0.231 347 S C 1.934 176.601 174.600 0.112 0.000 1.022 347 S CA 0.632 58.893 58.200 0.101 0.000 0.983 347 S CB -0.674 62.568 63.200 0.071 0.000 0.803 347 S HN 0.583 nan 8.310 nan 0.000 0.480 348 I N 2.037 122.660 120.570 0.088 0.000 2.233 348 I HA -0.117 4.048 4.170 -0.008 0.000 0.243 348 I C 2.268 178.470 176.117 0.141 0.000 1.093 348 I CA 1.345 62.698 61.300 0.088 0.000 1.380 348 I CB -0.489 37.537 38.000 0.044 0.000 1.067 348 I HN 0.190 nan 8.210 nan 0.000 0.413 349 D N 0.492 120.967 120.400 0.125 0.000 2.104 349 D HA -0.205 4.430 4.640 -0.008 0.000 0.194 349 D C 2.266 178.608 176.300 0.071 0.000 0.994 349 D CA 1.640 55.718 54.000 0.130 0.000 0.830 349 D CB -0.276 40.623 40.800 0.164 0.000 0.959 349 D HN 0.145 nan 8.370 nan 0.000 0.452 350 S N -0.516 115.237 115.700 0.088 0.000 2.359 350 S HA -0.198 4.268 4.470 -0.008 0.000 0.224 350 S C 1.915 176.466 174.600 -0.080 0.000 1.035 350 S CA 0.939 59.081 58.200 -0.097 0.000 1.018 350 S CB -0.560 62.693 63.200 0.088 0.000 0.876 350 S HN 0.285 nan 8.310 nan 0.000 0.448 351 F N 2.266 122.178 119.950 -0.064 0.000 2.126 351 F HA -0.082 4.440 4.527 -0.008 0.000 0.299 351 F C 2.377 178.151 175.800 -0.043 0.000 1.096 351 F CA 1.910 59.883 58.000 -0.044 0.000 1.255 351 F CB -0.251 38.742 39.000 -0.011 0.000 0.997 351 F HN 0.195 nan 8.300 nan 0.000 0.479 352 E N -0.363 119.941 120.200 0.173 0.000 2.150 352 E HA -0.161 4.184 4.350 -0.008 0.000 0.193 352 E C 2.300 178.900 176.600 -0.001 0.000 0.985 352 E CA 1.362 57.829 56.400 0.111 0.000 0.814 352 E CB -0.903 28.895 29.700 0.162 0.000 0.752 352 E HN 0.330 nan 8.360 nan 0.000 0.466 353 T N 0.971 115.480 114.554 -0.075 0.000 2.849 353 T HA -0.156 4.190 4.350 -0.008 0.000 0.270 353 T C 1.381 175.983 174.700 -0.163 0.000 1.066 353 T CA 1.171 63.200 62.100 -0.119 0.000 1.130 353 T CB 0.039 68.608 68.868 -0.499 0.000 0.864 353 T HN 0.154 nan 8.240 nan 0.000 0.481 354 Q N -0.234 119.423 119.800 -0.238 0.000 2.319 354 Q HA 0.186 4.521 4.340 -0.008 0.000 0.202 354 Q C 0.635 176.512 176.000 -0.204 0.000 0.896 354 Q CA 0.070 55.731 55.803 -0.237 0.000 0.942 354 Q CB 0.548 29.105 28.738 -0.301 0.000 1.083 354 Q HN 0.137 nan 8.270 nan 0.000 0.510 355 R N 0.000 120.395 120.500 -0.175 0.000 2.786 355 R HA 0.000 4.335 4.340 -0.008 0.000 0.208 355 R CA 0.000 56.020 56.100 -0.134 0.000 0.921 355 R CB 0.000 30.214 30.300 -0.144 0.000 0.687 355 R HN 0.000 nan 8.270 nan 0.000 0.535