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 2gqp_1_B DATA FIRST_RESID 65 DATA SEQUENCE GSHMLREKSE KFAFQAEVNR MMKLIINSLY KNKEIFLREL ISNASDALDK DATA SEQUENCE IRLISLTDEN ALAGNEELTV KIKCDKEKNL LHVTDTGVGM TREELVKNLG DATA SEQUENCE TIXXXXXXXX XXXXXXXXXX XXXTSELIGQ FGVGFYSAFL VADKVIVTSK DATA SEQUENCE HNNDTQHIWE SDSNEFSVIA DPRGNTLGRG TTITLVLKEE ASDYLELDTI DATA SEQUENCE KNLVKKYSQF INFPIYVWSS KXXXXXXXXX XXXXXXXXXX XXXXXXXXXX DATA SEQUENCE XXXXXXXXXX XXXXTVWDWE LMN 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 65 G HA2 0.000 nan 3.960 nan 0.000 0.244 65 G HA3 0.000 3.960 3.960 -0.000 0.000 0.244 65 G C 0.000 174.888 174.900 -0.020 0.000 0.946 65 G CA 0.000 45.128 45.100 0.047 0.000 0.502 66 S N -1.239 114.457 115.700 -0.006 0.000 2.583 66 S HA 0.131 4.601 4.470 -0.000 0.000 0.239 66 S C 1.434 176.004 174.600 -0.049 0.000 0.966 66 S CA 0.782 58.952 58.200 -0.051 0.000 0.973 66 S CB -0.468 62.720 63.200 -0.021 0.000 0.794 66 S HN 1.070 nan 8.310 nan 0.000 0.463 67 H N 1.386 120.450 119.070 -0.011 0.000 2.387 67 H HA 0.085 4.641 4.556 -0.000 0.000 0.299 67 H C 1.802 177.116 175.328 -0.023 0.000 1.090 67 H CA 1.655 57.693 56.048 -0.017 0.000 1.332 67 H CB -0.505 29.248 29.762 -0.013 0.000 1.386 67 H HN 0.346 nan 8.280 nan 0.000 0.516 68 M N 0.043 119.382 119.600 -0.434 0.000 2.117 68 M HA -0.099 4.381 4.480 -0.000 0.000 0.262 68 M C 2.286 178.522 176.300 -0.107 0.000 1.065 68 M CA 1.501 56.677 55.300 -0.206 0.000 1.114 68 M CB -0.203 32.236 32.600 -0.268 0.000 1.361 68 M HN 0.327 nan 8.290 nan 0.000 0.408 69 L N -0.630 120.527 121.223 -0.110 0.000 2.109 69 L HA -0.174 4.166 4.340 -0.000 0.000 0.207 69 L C 2.637 179.477 176.870 -0.050 0.000 1.086 69 L CA 1.175 55.973 54.840 -0.071 0.000 0.760 69 L CB -0.356 41.666 42.059 -0.061 0.000 0.910 69 L HN 0.276 nan 8.230 nan 0.000 0.437 70 R N -0.179 120.301 120.500 -0.034 0.000 2.115 70 R HA -0.119 4.221 4.340 -0.000 0.000 0.226 70 R C 2.082 178.371 176.300 -0.018 0.000 1.100 70 R CA 1.428 57.518 56.100 -0.017 0.000 0.980 70 R CB -0.205 30.098 30.300 0.004 0.000 0.875 70 R HN 0.396 nan 8.270 nan 0.000 0.445 71 E N 0.712 120.906 120.200 -0.011 0.000 2.479 71 E HA 0.086 4.436 4.350 -0.000 0.000 0.193 71 E C 0.883 177.445 176.600 -0.063 0.000 1.049 71 E CA 0.791 57.179 56.400 -0.021 0.000 0.870 71 E CB -0.286 29.422 29.700 0.013 0.000 0.944 71 E HN 0.341 nan 8.360 nan 0.000 0.492 72 K N -0.120 120.233 120.400 -0.077 0.000 3.069 72 K HA -0.227 4.093 4.320 -0.000 0.000 0.267 72 K C 1.497 177.987 176.600 -0.183 0.000 1.082 72 K CA 1.318 57.533 56.287 -0.120 0.000 0.782 72 K CB -3.308 29.119 32.500 -0.123 0.000 1.230 72 K HN 0.688 nan 8.250 nan 0.000 0.488 73 S N -0.121 115.490 115.700 -0.148 0.000 2.469 73 S HA -0.113 4.357 4.470 -0.000 0.000 0.238 73 S C 1.567 175.985 174.600 -0.303 0.000 0.998 73 S CA 1.328 59.414 58.200 -0.189 0.000 0.957 73 S CB 0.044 63.212 63.200 -0.053 0.000 0.764 73 S HN 0.867 nan 8.310 nan 0.000 0.514 74 E N 0.400 120.467 120.200 -0.221 0.000 2.489 74 E HA 0.085 4.435 4.350 -0.000 0.000 0.193 74 E C 0.090 176.535 176.600 -0.258 0.000 1.057 74 E CA 0.325 56.646 56.400 -0.132 0.000 0.866 74 E CB 0.301 29.994 29.700 -0.011 0.000 0.916 74 E HN 0.168 nan 8.360 nan 0.000 0.500 75 K N 0.741 120.845 120.400 -0.493 0.000 2.156 75 K HA 0.400 4.720 4.320 -0.000 0.000 0.271 75 K C -0.668 175.389 176.600 -0.904 0.000 0.995 75 K CA -0.189 55.802 56.287 -0.493 0.000 0.890 75 K CB 0.965 33.269 32.500 -0.326 0.000 1.073 75 K HN -0.132 nan 8.250 nan 0.000 0.454 76 F N -0.277 119.269 119.950 -0.675 0.000 2.613 76 F HA 0.533 5.060 4.527 -0.000 0.000 0.314 76 F C 0.058 175.350 175.800 -0.846 0.000 1.075 76 F CA -1.145 56.348 58.000 -0.846 0.000 0.945 76 F CB 1.655 39.833 39.000 -1.370 0.000 1.310 76 F HN 0.443 nan 8.300 nan 0.000 0.467 77 A N 1.059 123.702 122.820 -0.295 0.000 2.320 77 A HA 0.786 5.106 4.320 -0.000 0.000 0.334 77 A C -1.232 176.360 177.584 0.013 0.000 1.147 77 A CA -0.522 51.433 52.037 -0.138 0.000 0.820 77 A CB 0.480 19.466 19.000 -0.024 0.000 1.218 77 A HN 0.586 nan 8.150 nan 0.000 0.482 78 F N 0.619 120.691 119.950 0.203 0.000 2.410 78 F HA 0.261 4.788 4.527 -0.000 0.000 0.334 78 F C 1.265 177.164 175.800 0.165 0.000 1.134 78 F CA 0.431 58.604 58.000 0.289 0.000 1.227 78 F CB 0.912 40.041 39.000 0.216 0.000 1.194 78 F HN 0.686 nan 8.300 nan 0.000 0.571 79 Q N 1.674 121.710 119.800 0.393 0.000 2.392 79 Q HA 0.210 4.550 4.340 -0.000 0.000 0.262 79 Q C 0.908 177.006 176.000 0.164 0.000 1.003 79 Q CA 0.079 56.016 55.803 0.224 0.000 0.888 79 Q CB 1.447 30.302 28.738 0.196 0.000 1.260 79 Q HN 0.909 nan 8.270 nan 0.000 0.435 80 A N 3.593 126.475 122.820 0.103 0.000 1.917 80 A HA -0.262 4.058 4.320 -0.000 0.000 0.219 80 A C 1.619 179.219 177.584 0.027 0.000 1.182 80 A CA 2.092 54.163 52.037 0.057 0.000 0.633 80 A CB -0.507 18.518 19.000 0.042 0.000 0.819 80 A HN 0.918 nan 8.150 nan 0.000 0.448 81 E N -0.490 119.733 120.200 0.038 0.000 2.153 81 E HA -0.092 4.258 4.350 -0.000 0.000 0.194 81 E C 1.895 178.484 176.600 -0.019 0.000 0.988 81 E CA 1.114 57.525 56.400 0.018 0.000 0.811 81 E CB -0.371 29.353 29.700 0.040 0.000 0.746 81 E HN 0.389 nan 8.360 nan 0.000 0.466 82 V N 1.368 121.270 119.914 -0.019 0.000 2.453 82 V HA -0.201 3.919 4.120 -0.000 0.000 0.247 82 V C 1.705 177.602 176.094 -0.329 0.000 1.048 82 V CA 1.440 63.638 62.300 -0.170 0.000 1.049 82 V CB -0.434 31.356 31.823 -0.054 0.000 0.672 82 V HN 0.288 nan 8.190 nan 0.000 0.457 83 N N 0.616 119.194 118.700 -0.202 0.000 2.120 83 N HA -0.147 4.593 4.740 -0.000 0.000 0.188 83 N C 1.980 177.378 175.510 -0.187 0.000 1.024 83 N CA 1.432 54.347 53.050 -0.225 0.000 0.852 83 N CB -0.323 38.106 38.487 -0.097 0.000 1.003 83 N HN 0.482 nan 8.380 nan 0.000 0.424 84 R N -0.007 120.423 120.500 -0.116 0.000 2.081 84 R HA -0.037 4.303 4.340 -0.000 0.000 0.235 84 R C 2.108 178.352 176.300 -0.093 0.000 1.131 84 R CA 1.120 57.170 56.100 -0.083 0.000 0.960 84 R CB -0.285 29.989 30.300 -0.042 0.000 0.856 84 R HN 0.163 nan 8.270 nan 0.000 0.436 85 M N 0.655 120.186 119.600 -0.116 0.000 2.117 85 M HA -0.098 4.382 4.480 -0.000 0.000 0.262 85 M C 2.017 178.242 176.300 -0.125 0.000 1.065 85 M CA 1.726 56.973 55.300 -0.089 0.000 1.114 85 M CB -0.137 32.425 32.600 -0.063 0.000 1.361 85 M HN 0.064 nan 8.290 nan 0.000 0.408 86 M N -0.489 118.943 119.600 -0.281 0.000 2.108 86 M HA -0.286 4.194 4.480 -0.000 0.000 0.261 86 M C 2.049 178.273 176.300 -0.126 0.000 1.066 86 M CA 1.882 57.027 55.300 -0.258 0.000 1.107 86 M CB -0.552 31.771 32.600 -0.462 0.000 1.356 86 M HN 0.234 nan 8.290 nan 0.000 0.406 87 K N 0.357 120.679 120.400 -0.130 0.000 2.057 87 K HA -0.085 4.234 4.320 -0.000 0.000 0.206 87 K C 1.875 178.457 176.600 -0.030 0.000 1.050 87 K CA 1.099 57.340 56.287 -0.077 0.000 0.935 87 K CB -0.246 32.207 32.500 -0.079 0.000 0.715 87 K HN 0.294 nan 8.250 nan 0.000 0.439 88 L N 0.833 122.043 121.223 -0.022 0.000 2.083 88 L HA -0.191 4.149 4.340 -0.000 0.000 0.209 88 L C 2.277 179.171 176.870 0.039 0.000 1.083 88 L CA 1.108 55.954 54.840 0.010 0.000 0.752 88 L CB -0.311 41.755 42.059 0.011 0.000 0.899 88 L HN 0.183 nan 8.230 nan 0.000 0.433 89 I N -0.848 119.749 120.570 0.044 0.000 2.202 89 I HA -0.296 3.874 4.170 -0.000 0.000 0.242 89 I C 2.353 178.524 176.117 0.090 0.000 1.091 89 I CA 1.192 62.538 61.300 0.077 0.000 1.368 89 I CB -0.127 37.937 38.000 0.107 0.000 1.058 89 I HN 0.120 nan 8.210 nan 0.000 0.410 90 I N 1.142 121.756 120.570 0.073 0.000 2.142 90 I HA -0.307 3.863 4.170 -0.000 0.000 0.240 90 I C 2.142 178.330 176.117 0.118 0.000 1.078 90 I CA 1.621 62.974 61.300 0.088 0.000 1.343 90 I CB -0.758 37.268 38.000 0.043 0.000 1.046 90 I HN 0.243 nan 8.210 nan 0.000 0.405 91 N N -0.076 118.666 118.700 0.070 0.000 2.364 91 N HA -0.116 4.624 4.740 -0.000 0.000 0.183 91 N C 1.899 177.525 175.510 0.193 0.000 1.022 91 N CA 1.530 54.617 53.050 0.062 0.000 0.883 91 N CB -0.285 38.206 38.487 0.008 0.000 0.965 91 N HN 0.506 nan 8.380 nan 0.000 0.438 92 S N -0.694 115.118 115.700 0.187 0.000 2.497 92 S HA 0.196 4.666 4.470 -0.000 0.000 0.221 92 S C 1.446 176.144 174.600 0.163 0.000 1.037 92 S CA -0.187 58.127 58.200 0.190 0.000 0.920 92 S CB 0.002 63.264 63.200 0.104 0.000 0.800 92 S HN 0.123 nan 8.310 nan 0.000 0.505 93 L N 1.671 122.984 121.223 0.150 0.000 2.818 93 L HA 0.345 4.685 4.340 -0.000 0.000 0.243 93 L C 1.583 178.488 176.870 0.058 0.000 1.185 93 L CA -0.248 54.632 54.840 0.067 0.000 0.988 93 L CB -0.362 41.739 42.059 0.070 0.000 1.292 93 L HN 0.463 nan 8.230 nan 0.000 0.519 94 Y N -0.430 119.900 120.300 0.051 0.000 2.384 94 Y HA -0.177 4.373 4.550 -0.000 0.000 0.289 94 Y C 2.207 178.146 175.900 0.065 0.000 1.152 94 Y CA 1.174 59.306 58.100 0.055 0.000 1.258 94 Y CB -0.669 37.816 38.460 0.041 0.000 0.979 94 Y HN 0.054 nan 8.280 nan 0.000 0.549 95 K N 0.774 120.779 120.400 -0.659 0.000 2.379 95 K HA 0.133 4.453 4.320 -0.000 0.000 0.194 95 K C 0.851 177.363 176.600 -0.147 0.000 1.031 95 K CA 0.748 56.764 56.287 -0.451 0.000 1.037 95 K CB -0.166 31.973 32.500 -0.601 0.000 0.824 95 K HN 0.523 nan 8.250 nan 0.000 0.516 96 N N 0.534 119.187 118.700 -0.080 0.000 2.642 96 N HA 0.125 4.865 4.740 -0.000 0.000 0.308 96 N C -0.057 175.506 175.510 0.088 0.000 1.914 96 N CA -0.071 52.991 53.050 0.020 0.000 0.893 96 N CB 0.460 38.950 38.487 0.005 0.000 1.322 96 N HN 0.329 nan 8.380 nan 0.000 0.490 97 K N 0.213 120.695 120.400 0.136 0.000 2.209 97 K HA -0.166 4.154 4.320 -0.000 0.000 0.204 97 K C 1.464 178.235 176.600 0.284 0.000 1.048 97 K CA 1.212 57.614 56.287 0.190 0.000 0.940 97 K CB 0.206 32.828 32.500 0.205 0.000 0.729 97 K HN 0.512 nan 8.250 nan 0.000 0.451 98 E N 1.624 122.015 120.200 0.319 0.000 2.331 98 E HA -0.198 4.152 4.350 -0.000 0.000 0.199 98 E C 1.713 178.356 176.600 0.071 0.000 1.008 98 E CA 1.126 57.709 56.400 0.304 0.000 0.843 98 E CB -0.722 29.209 29.700 0.385 0.000 0.761 98 E HN 0.475 nan 8.360 nan 0.000 0.507 99 I N -0.128 120.472 120.570 0.050 0.000 2.850 99 I HA -0.115 4.055 4.170 -0.000 0.000 0.266 99 I C 2.171 178.138 176.117 -0.251 0.000 1.257 99 I CA 0.660 61.860 61.300 -0.167 0.000 1.465 99 I CB -0.976 36.974 38.000 -0.083 0.000 1.091 99 I HN 0.165 nan 8.210 nan 0.000 0.467 100 F N 0.640 120.491 119.950 -0.164 0.000 2.161 100 F HA -0.123 4.404 4.527 -0.000 0.000 0.300 100 F C 1.917 177.601 175.800 -0.193 0.000 1.089 100 F CA 1.258 59.145 58.000 -0.187 0.000 1.282 100 F CB -1.066 37.803 39.000 -0.218 0.000 1.010 100 F HN 0.156 nan 8.300 nan 0.000 0.485 101 L N 1.145 121.442 121.223 -1.543 0.000 2.093 101 L HA -0.019 4.321 4.340 -0.000 0.000 0.208 101 L C 2.764 179.305 176.870 -0.549 0.000 1.085 101 L CA 1.585 55.795 54.840 -1.051 0.000 0.755 101 L CB -1.019 40.511 42.059 -0.881 0.000 0.904 101 L HN 0.311 nan 8.230 nan 0.000 0.435 102 R N -0.728 119.271 120.500 -0.835 0.000 2.081 102 R HA -0.154 4.186 4.340 -0.000 0.000 0.235 102 R C 1.955 178.014 176.300 -0.402 0.000 1.131 102 R CA 1.454 57.018 56.100 -0.894 0.000 0.960 102 R CB -0.055 29.392 30.300 -1.422 0.000 0.856 102 R HN 0.358 nan 8.270 nan 0.000 0.436 103 E N 0.787 120.792 120.200 -0.325 0.000 2.106 103 E HA -0.153 4.197 4.350 -0.000 0.000 0.192 103 E C 2.122 178.659 176.600 -0.105 0.000 0.984 103 E CA 0.911 57.211 56.400 -0.166 0.000 0.806 103 E CB -0.169 29.465 29.700 -0.111 0.000 0.750 103 E HN 0.428 nan 8.360 nan 0.000 0.458 104 L N 0.313 121.470 121.223 -0.109 0.000 2.093 104 L HA -0.082 4.257 4.340 -0.000 0.000 0.208 104 L C 2.504 179.350 176.870 -0.040 0.000 1.085 104 L CA 0.716 55.533 54.840 -0.038 0.000 0.755 104 L CB -0.342 41.714 42.059 -0.005 0.000 0.904 104 L HN 0.075 nan 8.230 nan 0.000 0.435 105 I N -0.914 119.616 120.570 -0.066 0.000 2.315 105 I HA -0.277 3.893 4.170 -0.000 0.000 0.248 105 I C 2.827 178.935 176.117 -0.015 0.000 1.117 105 I CA 1.181 62.467 61.300 -0.024 0.000 1.404 105 I CB -0.177 37.820 38.000 -0.005 0.000 1.071 105 I HN 0.195 nan 8.210 nan 0.000 0.419 106 S N 1.019 116.696 115.700 -0.038 0.000 2.382 106 S HA -0.168 4.301 4.470 -0.000 0.000 0.228 106 S C 1.847 176.435 174.600 -0.020 0.000 1.027 106 S CA 1.620 59.809 58.200 -0.018 0.000 0.991 106 S CB -0.251 62.925 63.200 -0.041 0.000 0.823 106 S HN 0.401 nan 8.310 nan 0.000 0.469 107 N N 1.770 120.448 118.700 -0.037 0.000 2.188 107 N HA 0.069 4.809 4.740 -0.000 0.000 0.184 107 N C 1.849 177.324 175.510 -0.059 0.000 1.018 107 N CA 1.268 54.288 53.050 -0.050 0.000 0.858 107 N CB -0.848 37.607 38.487 -0.053 0.000 0.989 107 N HN 0.506 nan 8.380 nan 0.000 0.426 108 A N 0.157 122.947 122.820 -0.050 0.000 1.902 108 A HA -0.118 4.202 4.320 -0.000 0.000 0.217 108 A C 2.449 179.969 177.584 -0.106 0.000 1.181 108 A CA 1.882 53.874 52.037 -0.076 0.000 0.623 108 A CB -0.927 18.041 19.000 -0.052 0.000 0.818 108 A HN 0.311 nan 8.150 nan 0.000 0.443 109 S N -0.195 115.486 115.700 -0.032 0.000 2.368 109 S HA -0.201 4.269 4.470 -0.000 0.000 0.225 109 S C 1.658 176.270 174.600 0.021 0.000 1.030 109 S CA 1.803 60.031 58.200 0.047 0.000 0.999 109 S CB -0.538 62.761 63.200 0.164 0.000 0.844 109 S HN 0.564 nan 8.310 nan 0.000 0.459 110 D N 1.297 121.697 120.400 0.000 0.000 2.144 110 D HA 0.006 4.646 4.640 -0.000 0.000 0.199 110 D C 2.156 178.423 176.300 -0.055 0.000 0.984 110 D CA 1.280 55.275 54.000 -0.008 0.000 0.834 110 D CB -0.605 40.180 40.800 -0.026 0.000 0.955 110 D HN 0.500 nan 8.370 nan 0.000 0.465 111 A N 0.258 123.017 122.820 -0.103 0.000 1.930 111 A HA -0.064 4.256 4.320 -0.000 0.000 0.217 111 A C 2.319 179.790 177.584 -0.188 0.000 1.175 111 A CA 0.722 52.682 52.037 -0.128 0.000 0.627 111 A CB -0.604 18.316 19.000 -0.132 0.000 0.815 111 A HN 0.194 nan 8.150 nan 0.000 0.443 112 L N -0.634 120.393 121.223 -0.327 0.000 2.109 112 L HA -0.138 4.202 4.340 -0.000 0.000 0.207 112 L C 1.992 178.676 176.870 -0.310 0.000 1.086 112 L CA 1.139 55.630 54.840 -0.583 0.000 0.760 112 L CB -0.463 40.720 42.059 -1.460 0.000 0.910 112 L HN 0.262 nan 8.230 nan 0.000 0.437 113 D N 0.293 120.655 120.400 -0.064 0.000 2.117 113 D HA -0.170 4.470 4.640 -0.000 0.000 0.197 113 D C 2.184 178.510 176.300 0.043 0.000 0.987 113 D CA 1.158 55.245 54.000 0.144 0.000 0.829 113 D CB 0.020 40.909 40.800 0.149 0.000 0.961 113 D HN 0.247 nan 8.370 nan 0.000 0.460 114 K N 0.051 120.442 120.400 -0.015 0.000 2.026 114 K HA -0.133 4.187 4.320 -0.000 0.000 0.208 114 K C 2.097 178.678 176.600 -0.033 0.000 1.048 114 K CA 0.581 56.855 56.287 -0.022 0.000 0.929 114 K CB -0.128 32.352 32.500 -0.035 0.000 0.713 114 K HN 0.055 nan 8.250 nan 0.000 0.439 115 I N 1.366 121.896 120.570 -0.067 0.000 2.394 115 I HA -0.185 3.985 4.170 -0.000 0.000 0.251 115 I C 2.277 178.374 176.117 -0.034 0.000 1.136 115 I CA 1.137 62.393 61.300 -0.074 0.000 1.425 115 I CB -0.164 37.768 38.000 -0.114 0.000 1.079 115 I HN 0.033 nan 8.210 nan 0.000 0.425 116 R N -0.018 120.481 120.500 -0.001 0.000 2.081 116 R HA -0.131 4.209 4.340 -0.000 0.000 0.235 116 R C 2.257 178.576 176.300 0.032 0.000 1.131 116 R CA 1.577 57.705 56.100 0.047 0.000 0.960 116 R CB -0.293 30.089 30.300 0.136 0.000 0.856 116 R HN 0.363 nan 8.270 nan 0.000 0.436 117 L N 0.289 121.528 121.223 0.027 0.000 2.046 117 L HA -0.169 4.171 4.340 -0.000 0.000 0.208 117 L C 2.343 179.217 176.870 0.005 0.000 1.077 117 L CA 1.186 56.036 54.840 0.017 0.000 0.747 117 L CB -0.254 41.814 42.059 0.016 0.000 0.896 117 L HN 0.259 nan 8.230 nan 0.000 0.432 118 I N -0.501 120.066 120.570 -0.005 0.000 2.315 118 I HA -0.262 3.908 4.170 -0.000 0.000 0.248 118 I C 2.673 178.784 176.117 -0.012 0.000 1.117 118 I CA 1.400 62.693 61.300 -0.012 0.000 1.404 118 I CB -0.288 37.695 38.000 -0.028 0.000 1.071 118 I HN 0.323 nan 8.210 nan 0.000 0.419 119 S N 1.035 116.729 115.700 -0.011 0.000 2.474 119 S HA -0.080 4.390 4.470 -0.000 0.000 0.235 119 S C 1.900 176.500 174.600 -0.000 0.000 0.997 119 S CA 0.685 58.881 58.200 -0.008 0.000 0.949 119 S CB -0.685 62.513 63.200 -0.004 0.000 0.766 119 S HN 0.428 nan 8.310 nan 0.000 0.517 120 L N 1.660 122.885 121.223 0.004 0.000 2.083 120 L HA -0.065 4.275 4.340 -0.000 0.000 0.209 120 L C 3.072 179.943 176.870 0.002 0.000 1.083 120 L CA 1.678 56.521 54.840 0.005 0.000 0.752 120 L CB -1.002 41.062 42.059 0.007 0.000 0.899 120 L HN 0.619 nan 8.230 nan 0.000 0.433 121 T N -5.563 108.992 114.554 0.001 0.000 3.040 121 T HA 0.016 4.366 4.350 -0.000 0.000 0.252 121 T C 0.665 175.364 174.700 -0.001 0.000 1.064 121 T CA -0.143 61.957 62.100 0.000 0.000 1.110 121 T CB 0.180 69.049 68.868 0.001 0.000 0.921 121 T HN 0.029 nan 8.240 nan 0.000 0.480 122 D N 1.231 121.628 120.400 -0.004 0.000 2.440 122 D HA 0.430 5.070 4.640 -0.000 0.000 0.239 122 D C 0.939 177.234 176.300 -0.008 0.000 1.084 122 D CA 0.023 54.019 54.000 -0.006 0.000 0.843 122 D CB 1.804 42.597 40.800 -0.010 0.000 1.097 122 D HN 0.390 nan 8.370 nan 0.000 0.531 123 E N 2.105 122.302 120.200 -0.006 0.000 2.409 123 E HA -0.145 4.205 4.350 -0.000 0.000 0.198 123 E C 1.292 177.887 176.600 -0.009 0.000 1.024 123 E CA 1.424 57.820 56.400 -0.005 0.000 0.861 123 E CB -1.051 28.647 29.700 -0.003 0.000 0.788 123 E HN 0.689 nan 8.360 nan 0.000 0.521 124 N N -0.434 118.259 118.700 -0.011 0.000 2.214 124 N HA 0.570 5.310 4.740 -0.000 0.000 0.214 124 N C 1.993 177.488 175.510 -0.025 0.000 1.132 124 N CA 0.950 53.991 53.050 -0.015 0.000 0.856 124 N CB 0.019 38.499 38.487 -0.011 0.000 1.020 124 N HN 0.610 nan 8.380 nan 0.000 0.509 125 A N 0.287 123.089 122.820 -0.029 0.000 1.933 125 A HA 0.098 4.418 4.320 -0.000 0.000 0.218 125 A C 1.823 179.373 177.584 -0.057 0.000 1.175 125 A CA 1.047 53.056 52.037 -0.048 0.000 0.628 125 A CB -0.187 18.787 19.000 -0.044 0.000 0.814 125 A HN 0.501 nan 8.150 nan 0.000 0.444 126 L N -0.794 120.405 121.223 -0.041 0.000 2.611 126 L HA 0.164 4.504 4.340 -0.000 0.000 0.229 126 L C 2.467 179.316 176.870 -0.036 0.000 1.137 126 L CA 0.288 55.103 54.840 -0.042 0.000 0.901 126 L CB -0.286 41.756 42.059 -0.029 0.000 1.098 126 L HN 0.383 nan 8.230 nan 0.000 0.456 127 A N 0.874 123.675 122.820 -0.032 0.000 1.978 127 A HA -0.145 4.175 4.320 -0.000 0.000 0.220 127 A C 2.303 179.871 177.584 -0.026 0.000 1.170 127 A CA 1.845 53.868 52.037 -0.025 0.000 0.636 127 A CB -0.750 18.238 19.000 -0.020 0.000 0.810 127 A HN 0.454 nan 8.150 nan 0.000 0.448 128 G N -1.884 106.895 108.800 -0.035 0.000 2.572 128 G HA2 0.111 4.070 3.960 -0.000 0.000 0.216 128 G HA3 0.111 4.070 3.960 -0.000 0.000 0.216 128 G C 0.421 175.300 174.900 -0.036 0.000 1.133 128 G CA 0.670 45.749 45.100 -0.034 0.000 0.791 128 G HN 0.473 nan 8.290 nan 0.000 0.538 129 N N -0.413 118.263 118.700 -0.041 0.000 3.127 129 N HA 0.030 4.770 4.740 -0.000 0.000 0.239 129 N C 0.371 175.857 175.510 -0.041 0.000 1.200 129 N CA -0.342 52.683 53.050 -0.043 0.000 0.924 129 N CB 1.258 39.712 38.487 -0.054 0.000 1.583 129 N HN -0.140 nan 8.380 nan 0.000 0.645 130 E N 0.805 120.987 120.200 -0.030 0.000 2.204 130 E HA -0.122 4.228 4.350 -0.000 0.000 0.194 130 E C 0.441 177.031 176.600 -0.017 0.000 0.989 130 E CA 0.945 57.333 56.400 -0.021 0.000 0.824 130 E CB 0.151 29.844 29.700 -0.011 0.000 0.756 130 E HN 0.790 nan 8.360 nan 0.000 0.477 131 E N 0.769 120.954 120.200 -0.026 0.000 2.345 131 E HA 0.332 4.682 4.350 -0.000 0.000 0.259 131 E C -0.349 176.234 176.600 -0.028 0.000 1.117 131 E CA -0.394 55.996 56.400 -0.017 0.000 0.913 131 E CB 0.944 30.623 29.700 -0.034 0.000 1.057 131 E HN -0.047 nan 8.360 nan 0.000 0.432 132 L N 2.197 123.423 121.223 0.006 0.000 2.462 132 L HA 0.342 4.682 4.340 -0.000 0.000 0.255 132 L C -0.578 176.305 176.870 0.021 0.000 1.076 132 L CA -0.439 54.383 54.840 -0.030 0.000 0.920 132 L CB 1.251 43.345 42.059 0.057 0.000 1.214 132 L HN 0.798 nan 8.230 nan 0.000 0.472 133 T N -1.077 113.455 114.554 -0.038 0.000 2.841 133 T HA 0.775 5.125 4.350 -0.000 0.000 0.296 133 T C -0.716 173.963 174.700 -0.034 0.000 1.166 133 T CA -0.784 61.335 62.100 0.032 0.000 1.007 133 T CB 2.486 71.400 68.868 0.076 0.000 1.253 133 T HN -0.056 nan 8.240 nan 0.000 0.511 134 V N 1.194 121.121 119.914 0.022 0.000 2.588 134 V HA 0.636 4.756 4.120 -0.000 0.000 0.304 134 V C -0.611 175.497 176.094 0.024 0.000 1.042 134 V CA -0.824 61.475 62.300 -0.002 0.000 0.877 134 V CB 1.742 33.575 31.823 0.018 0.000 0.996 134 V HN 0.906 nan 8.190 nan 0.000 0.425 135 K N 5.155 125.530 120.400 -0.042 0.000 2.507 135 K HA 0.688 5.008 4.320 -0.000 0.000 0.252 135 K C -1.384 175.315 176.600 0.166 0.000 0.943 135 K CA -0.465 55.766 56.287 -0.094 0.000 0.808 135 K CB 2.500 34.577 32.500 -0.704 0.000 1.142 135 K HN 0.528 nan 8.250 nan 0.000 0.426 136 I N 2.669 123.461 120.570 0.370 0.000 2.404 136 I HA 0.362 4.531 4.170 -0.000 0.000 0.293 136 I C -0.491 175.945 176.117 0.531 0.000 0.992 136 I CA -0.670 60.862 61.300 0.387 0.000 1.149 136 I CB 1.671 39.845 38.000 0.290 0.000 1.315 136 I HN 0.415 nan 8.210 nan 0.000 0.446 137 K N 5.496 126.162 120.400 0.443 0.000 2.468 137 K HA 0.600 4.920 4.320 -0.000 0.000 0.252 137 K C -1.702 175.102 176.600 0.341 0.000 0.932 137 K CA -0.451 56.084 56.287 0.412 0.000 0.794 137 K CB 1.748 34.429 32.500 0.302 0.000 1.241 137 K HN 0.657 nan 8.250 nan 0.000 0.428 138 C N 2.306 121.791 119.300 0.308 0.000 2.319 138 C HA 0.429 4.889 4.460 -0.000 0.000 0.335 138 C C -0.574 174.524 174.990 0.180 0.000 1.274 138 C CA -0.627 58.527 59.018 0.227 0.000 1.806 138 C CB 0.636 28.516 27.740 0.234 0.000 2.329 138 C HN 0.754 nan 8.230 nan 0.000 0.524 139 D N 1.806 122.278 120.400 0.120 0.000 2.404 139 D HA 0.142 4.782 4.640 -0.000 0.000 0.267 139 D C 0.811 177.146 176.300 0.058 0.000 1.194 139 D CA -0.232 53.818 54.000 0.082 0.000 0.910 139 D CB 0.508 41.369 40.800 0.103 0.000 1.090 139 D HN 0.581 nan 8.370 nan 0.000 0.511 140 K N 1.996 122.435 120.400 0.066 0.000 2.032 140 K HA -0.194 4.126 4.320 -0.000 0.000 0.209 140 K C 1.553 178.176 176.600 0.038 0.000 1.048 140 K CA 1.309 57.631 56.287 0.058 0.000 0.927 140 K CB 0.231 32.772 32.500 0.069 0.000 0.712 140 K HN 0.372 nan 8.250 nan 0.000 0.441 141 E N 0.491 120.708 120.200 0.028 0.000 2.118 141 E HA -0.201 4.149 4.350 -0.000 0.000 0.195 141 E C 1.076 177.688 176.600 0.020 0.000 0.992 141 E CA 1.418 57.829 56.400 0.019 0.000 0.804 141 E CB 0.196 29.900 29.700 0.007 0.000 0.741 141 E HN 0.228 nan 8.360 nan 0.000 0.458 142 K N -0.066 120.348 120.400 0.023 0.000 2.374 142 K HA 0.029 4.349 4.320 -0.000 0.000 0.196 142 K C 0.297 176.907 176.600 0.017 0.000 1.023 142 K CA 0.365 56.667 56.287 0.024 0.000 1.103 142 K CB 0.259 32.781 32.500 0.036 0.000 0.848 142 K HN 0.064 nan 8.250 nan 0.000 0.528 143 N N 1.330 120.042 118.700 0.018 0.000 2.740 143 N HA -0.174 4.566 4.740 -0.000 0.000 0.248 143 N C -1.431 174.072 175.510 -0.011 0.000 1.062 143 N CA 0.620 53.679 53.050 0.014 0.000 0.704 143 N CB -1.376 37.121 38.487 0.016 0.000 0.968 143 N HN 0.162 nan 8.380 nan 0.000 0.547 144 L N -0.351 120.851 121.223 -0.035 0.000 2.370 144 L HA 0.717 5.057 4.340 -0.000 0.000 0.266 144 L C -0.377 176.388 176.870 -0.175 0.000 1.002 144 L CA -1.236 53.518 54.840 -0.143 0.000 0.818 144 L CB 1.732 43.651 42.059 -0.233 0.000 1.325 144 L HN 0.069 nan 8.230 nan 0.000 0.418 145 L N 2.006 123.095 121.223 -0.225 0.000 2.381 145 L HA 0.547 4.887 4.340 -0.000 0.000 0.274 145 L C -0.993 175.758 176.870 -0.199 0.000 0.988 145 L CA 0.003 54.788 54.840 -0.092 0.000 0.824 145 L CB 1.306 43.408 42.059 0.072 0.000 1.263 145 L HN 0.431 nan 8.230 nan 0.000 0.410 146 H N 4.444 123.594 119.070 0.133 0.000 2.495 146 H HA 0.633 5.189 4.556 -0.000 0.000 0.348 146 H C -1.143 174.267 175.328 0.137 0.000 1.113 146 H CA -0.685 55.434 56.048 0.118 0.000 1.195 146 H CB 2.328 32.152 29.762 0.103 0.000 1.521 146 H HN 0.378 nan 8.280 nan 0.000 0.509 147 V N 3.345 123.395 119.914 0.227 0.000 2.380 147 V HA 0.175 4.295 4.120 -0.000 0.000 0.286 147 V C 0.109 176.270 176.094 0.112 0.000 1.015 147 V CA -0.746 61.649 62.300 0.158 0.000 0.834 147 V CB 1.452 33.345 31.823 0.116 0.000 1.009 147 V HN 0.908 nan 8.190 nan 0.000 0.428 148 T N 0.710 115.314 114.554 0.083 0.000 2.797 148 T HA 0.776 5.126 4.350 -0.000 0.000 0.279 148 T C -0.765 173.917 174.700 -0.030 0.000 0.991 148 T CA -0.733 61.380 62.100 0.021 0.000 0.979 148 T CB 1.724 70.593 68.868 0.002 0.000 0.943 148 T HN 0.740 nan 8.240 nan 0.000 0.444 149 D N 0.462 120.831 120.400 -0.051 0.000 2.419 149 D HA 0.479 5.119 4.640 -0.000 0.000 0.234 149 D C 0.374 176.610 176.300 -0.107 0.000 1.014 149 D CA -0.880 53.065 54.000 -0.092 0.000 0.919 149 D CB 1.468 42.203 40.800 -0.109 0.000 1.366 149 D HN 0.497 nan 8.370 nan 0.000 0.490 150 T N -1.513 112.959 114.554 -0.136 0.000 3.242 150 T HA 0.519 4.869 4.350 -0.000 0.000 0.253 150 T C 0.874 175.479 174.700 -0.157 0.000 0.946 150 T CA -0.552 61.471 62.100 -0.128 0.000 0.944 150 T CB -0.282 68.517 68.868 -0.115 0.000 1.122 150 T HN 0.517 nan 8.240 nan 0.000 0.546 151 G N 0.537 109.235 108.800 -0.171 0.000 2.485 151 G HA2 0.323 4.283 3.960 -0.000 0.000 0.260 151 G HA3 0.323 4.283 3.960 -0.000 0.000 0.260 151 G C 1.103 175.914 174.900 -0.148 0.000 1.459 151 G CA -0.124 44.863 45.100 -0.189 0.000 1.060 151 G HN 0.229 nan 8.290 nan 0.000 0.546 152 V N 0.113 119.946 119.914 -0.136 0.000 2.594 152 V HA 0.269 4.389 4.120 -0.000 0.000 0.253 152 V C 1.568 177.595 176.094 -0.111 0.000 1.069 152 V CA 2.447 64.661 62.300 -0.142 0.000 1.082 152 V CB -1.248 30.522 31.823 -0.088 0.000 0.680 152 V HN 2.043 nan 8.190 nan 0.000 0.469 153 G N -0.244 108.527 108.800 -0.047 0.000 2.828 153 G HA2 -0.233 3.727 3.960 -0.000 0.000 0.463 153 G HA3 -0.233 3.727 3.960 -0.000 0.000 0.463 153 G C -0.622 174.346 174.900 0.113 0.000 1.394 153 G CA 0.131 45.240 45.100 0.015 0.000 0.862 153 G HN 0.527 nan 8.290 nan 0.000 0.540 154 M N 0.961 120.601 119.600 0.067 0.000 2.393 154 M HA 0.466 4.946 4.480 -0.000 0.000 0.299 154 M C 0.785 177.053 176.300 -0.054 0.000 1.103 154 M CA -0.400 54.885 55.300 -0.025 0.000 0.910 154 M CB 2.574 35.099 32.600 -0.125 0.000 1.659 154 M HN 1.083 nan 8.290 nan 0.000 0.445 155 T N -1.599 112.830 114.554 -0.208 0.000 2.754 155 T HA 0.288 4.638 4.350 -0.000 0.000 0.286 155 T C 1.034 175.598 174.700 -0.227 0.000 0.997 155 T CA -0.511 61.460 62.100 -0.216 0.000 0.982 155 T CB 1.213 69.893 68.868 -0.314 0.000 1.027 155 T HN 0.847 nan 8.240 nan 0.000 0.529 156 R N 0.530 120.817 120.500 -0.355 0.000 2.091 156 R HA -0.139 4.201 4.340 -0.000 0.000 0.238 156 R C 2.716 178.881 176.300 -0.226 0.000 1.136 156 R CA 2.160 57.989 56.100 -0.452 0.000 0.959 156 R CB -1.172 28.684 30.300 -0.741 0.000 0.856 156 R HN 0.921 nan 8.270 nan 0.000 0.437 157 E N 1.201 121.288 120.200 -0.188 0.000 2.110 157 E HA -0.215 4.135 4.350 -0.000 0.000 0.193 157 E C 1.719 178.231 176.600 -0.146 0.000 0.988 157 E CA 1.629 57.949 56.400 -0.134 0.000 0.804 157 E CB -0.509 29.125 29.700 -0.110 0.000 0.745 157 E HN 0.736 nan 8.360 nan 0.000 0.458 158 E N -0.258 119.837 120.200 -0.176 0.000 2.152 158 E HA 0.018 4.368 4.350 -0.000 0.000 0.192 158 E C 2.301 178.773 176.600 -0.214 0.000 0.983 158 E CA 0.737 57.026 56.400 -0.184 0.000 0.818 158 E CB -0.117 29.465 29.700 -0.198 0.000 0.758 158 E HN 0.492 nan 8.360 nan 0.000 0.467 159 L N 0.478 121.580 121.223 -0.201 0.000 2.046 159 L HA -0.184 4.156 4.340 -0.000 0.000 0.208 159 L C 2.415 179.162 176.870 -0.205 0.000 1.077 159 L CA 0.795 55.498 54.840 -0.230 0.000 0.747 159 L CB -0.356 41.665 42.059 -0.064 0.000 0.896 159 L HN 0.065 nan 8.230 nan 0.000 0.432 160 V N -0.081 119.750 119.914 -0.139 0.000 2.270 160 V HA -0.287 3.833 4.120 -0.000 0.000 0.245 160 V C 2.505 178.514 176.094 -0.141 0.000 1.043 160 V CA 1.958 64.157 62.300 -0.168 0.000 1.014 160 V CB -0.486 31.149 31.823 -0.313 0.000 0.645 160 V HN 0.429 nan 8.190 nan 0.000 0.447 161 K N 0.226 120.550 120.400 -0.126 0.000 1.991 161 K HA -0.155 4.165 4.320 -0.000 0.000 0.207 161 K C 2.043 178.584 176.600 -0.099 0.000 1.045 161 K CA 1.712 57.952 56.287 -0.079 0.000 0.937 161 K CB -0.196 32.262 32.500 -0.071 0.000 0.720 161 K HN 0.392 nan 8.250 nan 0.000 0.438 162 N N 0.894 119.494 118.700 -0.167 0.000 2.166 162 N HA -0.132 4.608 4.740 -0.000 0.000 0.186 162 N C 1.624 176.975 175.510 -0.265 0.000 1.019 162 N CA 1.177 54.104 53.050 -0.204 0.000 0.856 162 N CB -0.054 38.280 38.487 -0.255 0.000 0.993 162 N HN 0.249 nan 8.380 nan 0.000 0.426 163 L N -1.732 119.270 121.223 -0.370 0.000 2.463 163 L HA 0.290 4.630 4.340 -0.000 0.000 0.219 163 L C 1.833 178.735 176.870 0.053 0.000 1.088 163 L CA 0.397 54.985 54.840 -0.420 0.000 0.849 163 L CB 0.090 41.519 42.059 -1.049 0.000 1.012 163 L HN 0.131 nan 8.230 nan 0.000 0.468 164 G N -0.353 108.437 108.800 -0.018 0.000 3.126 164 G HA2 0.113 4.073 3.960 -0.000 0.000 0.224 164 G HA3 0.113 4.073 3.960 -0.000 0.000 0.224 164 G C 0.476 175.603 174.900 0.378 0.000 1.142 164 G CA 0.624 45.859 45.100 0.225 0.000 0.759 164 G HN 0.302 nan 8.290 nan 0.000 0.550 165 T N -1.691 113.002 114.554 0.232 0.000 2.900 165 T HA 0.700 5.050 4.350 -0.000 0.000 0.303 165 T C -0.573 174.219 174.700 0.153 0.000 1.142 165 T CA -0.851 61.364 62.100 0.191 0.000 1.007 165 T CB 2.360 71.303 68.868 0.125 0.000 1.156 165 T HN -0.170 nan 8.240 nan 0.000 0.490 189 S N 1.528 117.237 115.700 0.016 0.000 2.382 189 S HA -0.028 4.442 4.470 -0.000 0.000 0.228 189 S C 2.125 176.726 174.600 0.001 0.000 1.027 189 S CA 1.548 59.752 58.200 0.008 0.000 0.991 189 S CB -0.930 62.273 63.200 0.005 0.000 0.823 189 S HN 0.911 nan 8.310 nan 0.000 0.469 190 E N 1.857 122.060 120.200 0.004 0.000 2.106 190 E HA 0.133 4.483 4.350 -0.000 0.000 0.192 190 E C 2.059 178.660 176.600 0.002 0.000 0.984 190 E CA 1.237 57.637 56.400 0.001 0.000 0.806 190 E CB -1.096 28.605 29.700 0.002 0.000 0.750 190 E HN 0.694 nan 8.360 nan 0.000 0.458 191 L N -0.043 121.186 121.223 0.009 0.000 2.056 191 L HA -0.115 4.225 4.340 -0.000 0.000 0.207 191 L C 2.693 179.573 176.870 0.017 0.000 1.078 191 L CA 0.825 55.673 54.840 0.014 0.000 0.749 191 L CB -0.469 41.602 42.059 0.019 0.000 0.901 191 L HN 0.251 nan 8.230 nan 0.000 0.433 192 I N 0.572 121.154 120.570 0.021 0.000 2.151 192 I HA -0.234 3.936 4.170 -0.000 0.000 0.243 192 I C 2.641 178.766 176.117 0.014 0.000 1.080 192 I CA 1.975 63.292 61.300 0.029 0.000 1.339 192 I CB -1.967 36.052 38.000 0.032 0.000 1.039 192 I HN 0.275 nan 8.210 nan 0.000 0.409 193 G N -0.092 108.706 108.800 -0.004 0.000 2.402 193 G HA2 -0.292 3.668 3.960 -0.000 0.000 0.216 193 G HA3 -0.292 3.668 3.960 -0.000 0.000 0.216 193 G C 1.733 176.628 174.900 -0.009 0.000 1.162 193 G CA 1.349 46.440 45.100 -0.015 0.000 0.777 193 G HN 0.507 nan 8.290 nan 0.000 0.539 194 Q N -0.594 119.203 119.800 -0.004 0.000 2.124 194 Q HA 0.066 4.406 4.340 -0.000 0.000 0.202 194 Q C 2.603 178.605 176.000 0.002 0.000 0.977 194 Q CA 2.145 57.947 55.803 -0.002 0.000 0.850 194 Q CB -1.361 27.376 28.738 -0.001 0.000 0.901 194 Q HN 1.045 nan 8.270 nan 0.000 0.429 195 F N -0.319 119.637 119.950 0.011 0.000 2.780 195 F HA 0.475 5.002 4.527 -0.000 0.000 0.299 195 F C 2.287 178.096 175.800 0.015 0.000 1.146 195 F CA 0.715 58.726 58.000 0.018 0.000 1.428 195 F CB -0.637 38.383 39.000 0.033 0.000 1.115 195 F HN 1.010 nan 8.300 nan 0.000 0.583 196 G N -0.005 108.797 108.800 0.003 0.000 2.153 196 G HA2 -0.068 3.892 3.960 -0.000 0.000 0.252 196 G HA3 -0.068 3.892 3.960 -0.000 0.000 0.252 196 G C 0.804 175.691 174.900 -0.021 0.000 0.994 196 G CA 0.966 46.056 45.100 -0.015 0.000 0.698 196 G HN 2.027 nan 8.290 nan 0.000 0.521 197 V N -1.942 117.982 119.914 0.017 0.000 3.342 197 V HA 0.643 4.763 4.120 -0.000 0.000 0.322 197 V C 2.031 178.146 176.094 0.035 0.000 1.370 197 V CA 1.144 63.470 62.300 0.043 0.000 1.170 197 V CB 0.034 31.969 31.823 0.186 0.000 1.101 197 V HN 0.749 nan 8.190 nan 0.000 0.442 198 G N 0.582 109.384 108.800 0.004 0.000 2.479 198 G HA2 -0.284 3.676 3.960 -0.000 0.000 0.220 198 G HA3 -0.284 3.676 3.960 -0.000 0.000 0.220 198 G C 1.170 176.067 174.900 -0.005 0.000 1.115 198 G CA 1.094 46.196 45.100 0.004 0.000 0.757 198 G HN 0.623 nan 8.290 nan 0.000 0.560 199 F N 1.039 120.849 119.950 -0.233 0.000 2.120 199 F HA -0.169 4.358 4.527 -0.000 0.000 0.300 199 F C 2.226 177.915 175.800 -0.184 0.000 1.095 199 F CA 1.175 59.004 58.000 -0.286 0.000 1.249 199 F CB -0.219 38.494 39.000 -0.478 0.000 0.995 199 F HN 0.203 nan 8.300 nan 0.000 0.480 200 Y N 0.700 121.014 120.300 0.024 0.000 2.483 200 Y HA -0.134 4.416 4.550 -0.000 0.000 0.291 200 Y C 2.825 178.721 175.900 -0.007 0.000 1.143 200 Y CA 0.814 58.927 58.100 0.022 0.000 1.289 200 Y CB -1.647 36.906 38.460 0.155 0.000 0.983 200 Y HN 0.259 nan 8.280 nan 0.000 0.556 201 S N -0.745 114.996 115.700 0.068 0.000 2.515 201 S HA -0.044 4.426 4.470 -0.000 0.000 0.231 201 S C 2.183 176.764 174.600 -0.031 0.000 0.987 201 S CA 0.450 58.686 58.200 0.061 0.000 0.936 201 S CB -0.505 62.735 63.200 0.065 0.000 0.766 201 S HN 0.347 nan 8.310 nan 0.000 0.528 202 A N 1.126 123.811 122.820 -0.226 0.000 2.019 202 A HA 0.123 4.443 4.320 -0.000 0.000 0.219 202 A C 1.581 178.895 177.584 -0.450 0.000 1.164 202 A CA 0.967 52.755 52.037 -0.414 0.000 0.644 202 A CB -0.994 17.603 19.000 -0.672 0.000 0.805 202 A HN 0.560 nan 8.150 nan 0.000 0.449 203 F N -0.112 119.745 119.950 -0.154 0.000 2.699 203 F HA 0.055 4.582 4.527 -0.000 0.000 0.298 203 F C 1.745 177.489 175.800 -0.094 0.000 1.154 203 F CA 0.350 58.288 58.000 -0.102 0.000 1.457 203 F CB -0.412 38.557 39.000 -0.051 0.000 1.106 203 F HN 0.124 nan 8.300 nan 0.000 0.585 204 L N -0.544 120.690 121.223 0.019 0.000 2.141 204 L HA -0.121 4.219 4.340 -0.000 0.000 0.209 204 L C 2.029 178.862 176.870 -0.062 0.000 1.094 204 L CA 1.087 55.936 54.840 0.015 0.000 0.763 204 L CB -0.372 41.704 42.059 0.028 0.000 0.908 204 L HN 0.175 nan 8.230 nan 0.000 0.437 205 V N -5.119 114.647 119.914 -0.247 0.000 3.477 205 V HA 0.542 4.662 4.120 -0.000 0.000 0.297 205 V C 0.473 176.420 176.094 -0.246 0.000 1.433 205 V CA -0.056 62.062 62.300 -0.304 0.000 1.052 205 V CB 0.073 31.458 31.823 -0.729 0.000 0.895 205 V HN 0.104 nan 8.190 nan 0.000 0.438 206 A N -0.144 122.554 122.820 -0.203 0.000 2.386 206 A HA 0.717 5.037 4.320 -0.000 0.000 0.311 206 A C 0.183 177.791 177.584 0.040 0.000 1.068 206 A CA -0.187 51.772 52.037 -0.130 0.000 0.743 206 A CB 1.519 20.368 19.000 -0.251 0.000 1.258 206 A HN 0.109 nan 8.150 nan 0.000 0.429 207 D N 0.105 120.538 120.400 0.056 0.000 2.249 207 D HA 0.078 4.718 4.640 -0.000 0.000 0.205 207 D C 0.219 176.626 176.300 0.180 0.000 0.962 207 D CA 1.360 55.431 54.000 0.118 0.000 0.860 207 D CB 0.407 41.249 40.800 0.069 0.000 0.955 207 D HN 0.507 nan 8.370 nan 0.000 0.505 208 K N -0.015 120.460 120.400 0.125 0.000 2.501 208 K HA 0.420 4.740 4.320 -0.000 0.000 0.252 208 K C -1.734 174.906 176.600 0.067 0.000 0.934 208 K CA -0.541 55.841 56.287 0.158 0.000 0.797 208 K CB 2.479 35.047 32.500 0.114 0.000 1.270 208 K HN -0.348 nan 8.250 nan 0.000 0.431 209 V N 5.344 125.331 119.914 0.122 0.000 2.448 209 V HA 0.534 4.654 4.120 -0.000 0.000 0.295 209 V C -0.647 175.656 176.094 0.349 0.000 1.025 209 V CA -0.846 61.505 62.300 0.084 0.000 0.859 209 V CB 1.441 33.169 31.823 -0.158 0.000 0.988 209 V HN 0.636 nan 8.190 nan 0.000 0.431 210 I N 5.234 125.973 120.570 0.282 0.000 2.433 210 I HA 0.530 4.699 4.170 -0.000 0.000 0.292 210 I C -0.324 176.000 176.117 0.344 0.000 1.001 210 I CA -0.756 60.747 61.300 0.337 0.000 1.119 210 I CB 1.899 40.028 38.000 0.214 0.000 1.289 210 I HN 0.247 nan 8.210 nan 0.000 0.438 211 V N 5.201 125.361 119.914 0.410 0.000 2.376 211 V HA 0.354 4.474 4.120 -0.000 0.000 0.287 211 V C 0.073 176.284 176.094 0.196 0.000 1.015 211 V CA -0.420 62.019 62.300 0.231 0.000 0.834 211 V CB 1.752 33.606 31.823 0.051 0.000 1.001 211 V HN 0.792 nan 8.190 nan 0.000 0.428 212 T N 3.609 118.247 114.554 0.139 0.000 2.767 212 T HA 0.586 4.936 4.350 -0.000 0.000 0.284 212 T C -0.131 174.613 174.700 0.073 0.000 0.973 212 T CA -0.222 61.947 62.100 0.114 0.000 0.996 212 T CB 1.392 70.314 68.868 0.091 0.000 0.927 212 T HN 0.623 nan 8.240 nan 0.000 0.456 213 S N 1.961 117.710 115.700 0.080 0.000 2.546 213 S HA 0.695 5.165 4.470 -0.000 0.000 0.274 213 S C -1.598 173.050 174.600 0.080 0.000 1.121 213 S CA -0.861 57.370 58.200 0.052 0.000 0.887 213 S CB 1.367 64.577 63.200 0.017 0.000 1.094 213 S HN 0.590 nan 8.310 nan 0.000 0.474 214 K N 2.700 123.136 120.400 0.059 0.000 2.578 214 K HA 0.417 4.737 4.320 -0.000 0.000 0.250 214 K C -1.525 175.121 176.600 0.076 0.000 0.955 214 K CA -0.540 55.792 56.287 0.075 0.000 0.825 214 K CB 0.780 33.302 32.500 0.036 0.000 1.151 214 K HN 0.758 nan 8.250 nan 0.000 0.432 215 H N 3.508 122.580 119.070 0.003 0.000 2.499 215 H HA 0.339 4.895 4.556 -0.000 0.000 0.340 215 H C 0.070 175.395 175.328 -0.006 0.000 1.148 215 H CA -0.354 55.684 56.048 -0.016 0.000 1.215 215 H CB 1.618 31.365 29.762 -0.026 0.000 1.529 215 H HN 0.669 nan 8.280 nan 0.000 0.510 216 N N 2.308 120.871 118.700 -0.227 0.000 2.192 216 N HA -0.164 4.576 4.740 -0.000 0.000 0.188 216 N C 0.447 176.024 175.510 0.112 0.000 1.013 216 N CA 0.914 53.926 53.050 -0.064 0.000 0.863 216 N CB 0.070 38.468 38.487 -0.149 0.000 0.990 216 N HN 0.539 nan 8.380 nan 0.000 0.430 217 N N 0.588 119.512 118.700 0.372 0.000 2.313 217 N HA 0.038 4.778 4.740 -0.000 0.000 0.207 217 N C -0.624 174.966 175.510 0.135 0.000 1.141 217 N CA 0.252 53.439 53.050 0.228 0.000 0.830 217 N CB 0.469 39.075 38.487 0.198 0.000 1.008 217 N HN 0.234 nan 8.380 nan 0.000 0.481 218 D N -1.508 118.982 120.400 0.151 0.000 2.692 218 D HA 0.193 4.833 4.640 -0.000 0.000 0.303 218 D C -0.610 175.778 176.300 0.146 0.000 1.278 218 D CA -0.319 53.751 54.000 0.118 0.000 0.852 218 D CB 1.051 41.890 40.800 0.066 0.000 1.375 218 D HN 0.038 nan 8.370 nan 0.000 0.453 219 T N -1.629 113.042 114.554 0.195 0.000 2.881 219 T HA 0.430 4.780 4.350 -0.000 0.000 0.278 219 T C 0.352 175.162 174.700 0.185 0.000 0.982 219 T CA -0.682 61.500 62.100 0.136 0.000 0.989 219 T CB 0.860 69.766 68.868 0.064 0.000 1.058 219 T HN 0.341 nan 8.240 nan 0.000 0.529 220 Q N 0.644 120.471 119.800 0.046 0.000 2.311 220 Q HA 0.220 4.560 4.340 -0.000 0.000 0.272 220 Q C -1.090 174.864 176.000 -0.078 0.000 1.012 220 Q CA 0.122 55.953 55.803 0.047 0.000 0.891 220 Q CB 0.181 28.921 28.738 0.003 0.000 1.201 220 Q HN 0.782 nan 8.270 nan 0.000 0.391 221 H N 1.963 121.064 119.070 0.053 0.000 2.894 221 H HA 0.579 5.135 4.556 -0.000 0.000 0.368 221 H C -0.972 174.414 175.328 0.098 0.000 1.181 221 H CA -0.609 55.483 56.048 0.073 0.000 1.146 221 H CB 1.431 31.241 29.762 0.080 0.000 1.839 221 H HN 0.533 nan 8.280 nan 0.000 0.557 222 I N 0.982 121.701 120.570 0.249 0.000 2.466 222 I HA 0.178 4.348 4.170 -0.000 0.000 0.289 222 I C -1.219 175.090 176.117 0.321 0.000 1.026 222 I CA -0.584 60.858 61.300 0.236 0.000 1.078 222 I CB 1.756 39.853 38.000 0.162 0.000 1.249 222 I HN 0.435 nan 8.210 nan 0.000 0.429 223 W N 7.473 128.848 121.300 0.125 0.000 2.573 223 W HA 0.564 5.224 4.660 -0.000 0.000 0.326 223 W C -0.703 175.921 176.519 0.174 0.000 1.049 223 W CA -0.149 57.282 57.345 0.143 0.000 1.220 223 W CB 1.285 30.778 29.460 0.055 0.000 1.373 223 W HN 0.544 nan 8.180 nan 0.000 0.507 224 E N 3.750 123.898 120.200 -0.086 0.000 2.356 224 E HA 0.699 5.049 4.350 -0.000 0.000 0.275 224 E C -1.592 174.734 176.600 -0.456 0.000 0.904 224 E CA -1.108 55.241 56.400 -0.084 0.000 0.757 224 E CB 2.145 31.863 29.700 0.030 0.000 1.232 224 E HN 0.237 nan 8.360 nan 0.000 0.442 225 S N 0.868 116.472 115.700 -0.160 0.000 2.542 225 S HA 0.213 4.683 4.470 -0.000 0.000 0.276 225 S C -1.386 173.411 174.600 0.329 0.000 1.148 225 S CA -0.364 57.852 58.200 0.026 0.000 0.886 225 S CB 1.320 64.544 63.200 0.040 0.000 1.109 225 S HN 0.715 nan 8.310 nan 0.000 0.458 226 D N 1.806 122.355 120.400 0.249 0.000 2.402 226 D HA 0.175 4.815 4.640 -0.000 0.000 0.216 226 D C 0.917 177.264 176.300 0.078 0.000 1.128 226 D CA 0.808 54.949 54.000 0.235 0.000 0.833 226 D CB 0.058 40.929 40.800 0.120 0.000 0.971 226 D HN 1.183 nan 8.370 nan 0.000 0.503 227 S N -0.376 115.339 115.700 0.026 0.000 2.488 227 S HA -0.275 4.195 4.470 -0.000 0.000 0.258 227 S C 0.479 175.071 174.600 -0.014 0.000 1.281 227 S CA 0.977 58.985 58.200 -0.321 0.000 1.334 227 S CB -2.812 59.849 63.200 -0.899 0.000 1.647 227 S HN 0.400 nan 8.310 nan 0.000 0.635 228 N N 2.452 121.209 118.700 0.096 0.000 2.280 228 N HA 0.354 5.094 4.740 -0.000 0.000 0.192 228 N C 0.050 175.658 175.510 0.163 0.000 1.109 228 N CA 0.525 53.635 53.050 0.100 0.000 0.855 228 N CB 0.328 38.834 38.487 0.032 0.000 0.974 228 N HN 0.983 nan 8.380 nan 0.000 0.482 229 E N -0.407 119.931 120.200 0.231 0.000 2.373 229 E HA 0.191 4.541 4.350 -0.000 0.000 0.272 229 E C -1.616 174.965 176.600 -0.031 0.000 1.231 229 E CA -1.026 55.389 56.400 0.026 0.000 0.906 229 E CB 0.587 30.244 29.700 -0.071 0.000 1.397 229 E HN -0.022 nan 8.360 nan 0.000 0.410 230 F N -0.860 118.875 119.950 -0.359 0.000 2.668 230 F HA 0.883 5.410 4.527 -0.000 0.000 0.309 230 F C -1.443 174.183 175.800 -0.289 0.000 1.117 230 F CA -0.654 57.029 58.000 -0.528 0.000 0.951 230 F CB 2.155 40.564 39.000 -0.985 0.000 1.323 230 F HN 0.451 nan 8.300 nan 0.000 0.451 231 S N 0.974 116.625 115.700 -0.082 0.000 2.569 231 S HA 0.838 5.308 4.470 -0.000 0.000 0.280 231 S C -1.559 173.143 174.600 0.169 0.000 1.111 231 S CA -0.772 57.464 58.200 0.060 0.000 0.887 231 S CB 2.199 65.391 63.200 -0.013 0.000 1.095 231 S HN 0.648 nan 8.310 nan 0.000 0.476 232 V N 3.516 123.617 119.914 0.312 0.000 2.525 232 V HA 0.617 4.737 4.120 -0.000 0.000 0.299 232 V C -0.542 175.720 176.094 0.279 0.000 1.034 232 V CA -0.610 61.886 62.300 0.325 0.000 0.863 232 V CB 1.178 33.219 31.823 0.362 0.000 0.999 232 V HN 0.839 nan 8.190 nan 0.000 0.423 233 I N 1.607 122.324 120.570 0.245 0.000 2.934 233 I HA 0.996 5.166 4.170 -0.000 0.000 0.306 233 I C 0.158 176.371 176.117 0.160 0.000 1.110 233 I CA -1.095 60.315 61.300 0.183 0.000 1.019 233 I CB 2.263 40.318 38.000 0.091 0.000 1.227 233 I HN 0.591 nan 8.210 nan 0.000 0.434 234 A N 2.431 125.267 122.820 0.026 0.000 2.440 234 A HA 0.152 4.472 4.320 -0.000 0.000 0.251 234 A C -0.165 177.316 177.584 -0.171 0.000 1.089 234 A CA -0.070 51.788 52.037 -0.299 0.000 0.779 234 A CB 0.061 18.930 19.000 -0.219 0.000 1.022 234 A HN 0.794 nan 8.150 nan 0.000 0.492 235 D N 3.424 123.699 120.400 -0.209 0.000 2.346 235 D HA 0.158 4.798 4.640 -0.000 0.000 0.260 235 D C -1.215 175.041 176.300 -0.073 0.000 1.252 235 D CA -1.520 52.430 54.000 -0.083 0.000 0.895 235 D CB 1.052 41.819 40.800 -0.055 0.000 1.097 235 D HN 0.299 nan 8.370 nan 0.000 0.489 236 P HA -0.052 nan 4.420 nan 0.000 0.234 236 P C 0.776 178.058 177.300 -0.029 0.000 1.167 236 P CA 0.417 63.496 63.100 -0.036 0.000 0.763 236 P CB 0.375 32.061 31.700 -0.024 0.000 0.835 237 R N -0.549 119.936 120.500 -0.026 0.000 2.275 237 R HA 0.253 4.593 4.340 -0.000 0.000 0.199 237 R C 1.411 177.696 176.300 -0.026 0.000 0.989 237 R CA 0.549 56.636 56.100 -0.022 0.000 1.016 237 R CB -0.296 29.994 30.300 -0.018 0.000 0.918 237 R HN 0.212 nan 8.270 nan 0.000 0.473 238 G N 1.660 110.439 108.800 -0.034 0.000 2.584 238 G HA2 -0.329 3.631 3.960 -0.000 0.000 0.229 238 G HA3 -0.329 3.631 3.960 -0.000 0.000 0.229 238 G C -0.715 174.169 174.900 -0.026 0.000 1.320 238 G CA -0.223 44.858 45.100 -0.033 0.000 0.891 238 G HN 0.370 nan 8.290 nan 0.000 0.573 239 N N 1.173 119.862 118.700 -0.018 0.000 2.508 239 N HA 0.393 5.133 4.740 -0.000 0.000 0.253 239 N C 1.536 177.038 175.510 -0.014 0.000 1.145 239 N CA 0.979 54.022 53.050 -0.011 0.000 0.973 239 N CB 0.442 38.926 38.487 -0.005 0.000 1.305 239 N HN 0.975 nan 8.380 nan 0.000 0.506 240 T N -0.052 114.493 114.554 -0.016 0.000 3.015 240 T HA 0.126 4.476 4.350 -0.000 0.000 0.250 240 T C 1.659 176.345 174.700 -0.024 0.000 1.057 240 T CA 0.100 62.187 62.100 -0.021 0.000 1.066 240 T CB -0.108 68.745 68.868 -0.026 0.000 0.959 240 T HN 0.310 nan 8.240 nan 0.000 0.488 241 L N 0.654 121.866 121.223 -0.019 0.000 2.270 241 L HA 0.322 4.662 4.340 -0.000 0.000 0.210 241 L C 2.518 179.370 176.870 -0.030 0.000 1.104 241 L CA 0.929 55.754 54.840 -0.025 0.000 0.804 241 L CB -0.735 41.315 42.059 -0.017 0.000 0.937 241 L HN 0.632 nan 8.230 nan 0.000 0.450 242 G N 0.402 109.188 108.800 -0.023 0.000 3.909 242 G HA2 -0.332 3.628 3.960 -0.000 0.000 0.218 242 G HA3 -0.332 3.628 3.960 -0.000 0.000 0.218 242 G C 0.541 175.421 174.900 -0.033 0.000 1.404 242 G CA 0.352 45.435 45.100 -0.027 0.000 0.905 242 G HN 0.341 nan 8.290 nan 0.000 0.589 243 R N 0.005 120.479 120.500 -0.044 0.000 2.633 243 R HA 0.548 4.888 4.340 -0.000 0.000 0.256 243 R C -0.058 176.203 176.300 -0.065 0.000 1.131 243 R CA 0.704 56.769 56.100 -0.059 0.000 0.994 243 R CB 0.747 30.997 30.300 -0.084 0.000 1.261 243 R HN 2.282 nan 8.270 nan 0.000 0.446 244 G N 0.975 109.739 108.800 -0.059 0.000 2.315 244 G HA2 0.066 4.026 3.960 -0.000 0.000 0.296 244 G HA3 0.066 4.026 3.960 -0.000 0.000 0.296 244 G C -1.542 173.335 174.900 -0.039 0.000 1.289 244 G CA -0.447 44.614 45.100 -0.064 0.000 0.996 244 G HN 0.564 nan 8.290 nan 0.000 0.487 245 T N 0.232 114.760 114.554 -0.042 0.000 2.933 245 T HA 0.704 5.053 4.350 -0.000 0.000 0.305 245 T C -0.788 173.911 174.700 -0.001 0.000 1.092 245 T CA -0.258 61.828 62.100 -0.023 0.000 1.008 245 T CB 1.999 70.838 68.868 -0.049 0.000 1.102 245 T HN 0.745 nan 8.240 nan 0.000 0.469 246 T N 3.528 118.101 114.554 0.032 0.000 2.792 246 T HA 0.515 4.865 4.350 -0.000 0.000 0.280 246 T C -0.282 174.484 174.700 0.110 0.000 0.990 246 T CA -0.658 61.485 62.100 0.072 0.000 0.960 246 T CB 0.448 69.363 68.868 0.079 0.000 0.939 246 T HN 0.356 nan 8.240 nan 0.000 0.439 247 I N 3.773 124.417 120.570 0.124 0.000 2.321 247 I HA 0.318 4.488 4.170 -0.000 0.000 0.291 247 I C 0.497 176.705 176.117 0.151 0.000 0.998 247 I CA -0.430 60.953 61.300 0.140 0.000 1.227 247 I CB 0.853 38.927 38.000 0.124 0.000 1.368 247 I HN 0.526 nan 8.210 nan 0.000 0.466 248 T N 7.660 122.304 114.554 0.149 0.000 2.779 248 T HA 0.618 4.968 4.350 -0.000 0.000 0.280 248 T C 0.038 174.736 174.700 -0.002 0.000 0.987 248 T CA -0.467 61.682 62.100 0.082 0.000 0.966 248 T CB 1.438 70.409 68.868 0.172 0.000 0.933 248 T HN 0.266 nan 8.240 nan 0.000 0.442 249 L N 3.222 124.391 121.223 -0.090 0.000 2.313 249 L HA 0.554 4.894 4.340 -0.000 0.000 0.283 249 L C -0.327 176.481 176.870 -0.103 0.000 1.013 249 L CA -1.208 53.564 54.840 -0.114 0.000 0.816 249 L CB 1.701 43.657 42.059 -0.171 0.000 1.236 249 L HN 0.329 nan 8.230 nan 0.000 0.419 250 V N 5.105 124.982 119.914 -0.062 0.000 2.339 250 V HA 0.218 4.338 4.120 -0.000 0.000 0.261 250 V C 0.551 176.621 176.094 -0.041 0.000 1.058 250 V CA -0.359 61.921 62.300 -0.033 0.000 0.897 250 V CB 0.836 32.664 31.823 0.007 0.000 1.052 250 V HN 0.525 nan 8.190 nan 0.000 0.480 251 L N 4.906 126.104 121.223 -0.041 0.000 2.456 251 L HA 0.253 4.593 4.340 -0.000 0.000 0.272 251 L C 0.866 177.734 176.870 -0.003 0.000 1.189 251 L CA -0.072 54.747 54.840 -0.036 0.000 0.846 251 L CB 0.242 42.302 42.059 0.002 0.000 1.111 251 L HN 0.541 nan 8.230 nan 0.000 0.475 252 K N 1.420 121.818 120.400 -0.003 0.000 2.276 252 K HA 0.079 4.398 4.320 -0.000 0.000 0.259 252 K C 1.327 177.946 176.600 0.032 0.000 1.001 252 K CA 0.442 56.741 56.287 0.020 0.000 0.927 252 K CB 0.574 33.089 32.500 0.024 0.000 0.969 252 K HN 0.699 nan 8.250 nan 0.000 0.490 253 E N 2.095 122.314 120.200 0.032 0.000 2.085 253 E HA -0.247 4.103 4.350 -0.000 0.000 0.194 253 E C 1.564 178.186 176.600 0.037 0.000 0.994 253 E CA 2.095 58.514 56.400 0.031 0.000 0.801 253 E CB -0.881 28.835 29.700 0.026 0.000 0.743 253 E HN 0.820 nan 8.360 nan 0.000 0.453 254 E N -0.501 119.726 120.200 0.044 0.000 2.478 254 E HA 0.246 4.596 4.350 -0.000 0.000 0.198 254 E C 1.653 178.296 176.600 0.071 0.000 1.046 254 E CA 0.638 57.069 56.400 0.052 0.000 0.870 254 E CB 0.103 29.839 29.700 0.060 0.000 0.818 254 E HN 0.433 nan 8.360 nan 0.000 0.527 255 A N 1.533 124.408 122.820 0.092 0.000 2.460 255 A HA 0.145 4.465 4.320 -0.000 0.000 0.258 255 A C 1.868 179.542 177.584 0.150 0.000 1.300 255 A CA 0.159 52.306 52.037 0.182 0.000 0.913 255 A CB -0.172 18.950 19.000 0.202 0.000 1.031 255 A HN 0.289 nan 8.150 nan 0.000 0.512 256 S N -0.934 114.802 115.700 0.060 0.000 2.469 256 S HA -0.121 4.349 4.470 -0.000 0.000 0.238 256 S C 1.432 176.032 174.600 0.000 0.000 0.998 256 S CA 1.460 59.685 58.200 0.041 0.000 0.957 256 S CB -0.883 62.332 63.200 0.025 0.000 0.764 256 S HN 0.714 nan 8.310 nan 0.000 0.514 257 D N 0.506 120.841 120.400 -0.108 0.000 2.218 257 D HA -0.065 4.575 4.640 -0.000 0.000 0.204 257 D C 1.386 177.548 176.300 -0.230 0.000 0.976 257 D CA 1.005 54.870 54.000 -0.224 0.000 0.853 257 D CB -1.146 39.422 40.800 -0.387 0.000 0.939 257 D HN 0.784 nan 8.370 nan 0.000 0.481 258 Y N -0.635 119.724 120.300 0.098 0.000 2.519 258 Y HA 0.363 4.913 4.550 -0.000 0.000 0.311 258 Y C 1.811 177.786 175.900 0.124 0.000 1.207 258 Y CA -0.016 58.170 58.100 0.143 0.000 1.289 258 Y CB 0.123 38.704 38.460 0.201 0.000 1.059 258 Y HN 0.165 nan 8.280 nan 0.000 0.507 259 L N -0.635 120.689 121.223 0.168 0.000 2.664 259 L HA 0.143 4.483 4.340 -0.000 0.000 0.233 259 L C 0.290 177.238 176.870 0.130 0.000 1.113 259 L CA 0.075 55.002 54.840 0.144 0.000 0.896 259 L CB 0.307 42.428 42.059 0.102 0.000 1.163 259 L HN -0.006 nan 8.230 nan 0.000 0.497 260 E N 1.024 121.285 120.200 0.101 0.000 2.229 260 E HA 0.142 4.492 4.350 -0.000 0.000 0.283 260 E C 0.936 177.598 176.600 0.103 0.000 1.030 260 E CA -0.158 56.293 56.400 0.084 0.000 0.836 260 E CB 2.137 31.857 29.700 0.033 0.000 1.068 260 E HN 0.151 nan 8.360 nan 0.000 0.401 261 L N 2.172 123.461 121.223 0.111 0.000 2.012 261 L HA -0.308 4.032 4.340 -0.000 0.000 0.210 261 L C 2.258 179.165 176.870 0.062 0.000 1.073 261 L CA 2.334 57.236 54.840 0.105 0.000 0.748 261 L CB -0.682 41.427 42.059 0.083 0.000 0.891 261 L HN 0.690 nan 8.230 nan 0.000 0.431 262 D N -1.307 119.111 120.400 0.031 0.000 2.149 262 D HA -0.197 4.442 4.640 -0.000 0.000 0.198 262 D C 2.042 178.351 176.300 0.016 0.000 0.990 262 D CA 2.003 56.008 54.000 0.009 0.000 0.839 262 D CB -0.762 40.035 40.800 -0.005 0.000 0.948 262 D HN 0.375 nan 8.370 nan 0.000 0.460 263 T N -0.026 114.544 114.554 0.026 0.000 2.770 263 T HA -0.016 4.334 4.350 -0.000 0.000 0.263 263 T C 2.096 176.840 174.700 0.074 0.000 1.039 263 T CA 0.773 62.889 62.100 0.027 0.000 1.142 263 T CB -0.086 68.781 68.868 -0.003 0.000 0.868 263 T HN 0.350 nan 8.240 nan 0.000 0.435 264 I N 1.465 122.105 120.570 0.117 0.000 2.226 264 I HA -0.091 4.079 4.170 -0.000 0.000 0.245 264 I C 2.289 178.465 176.117 0.099 0.000 1.100 264 I CA 1.462 62.854 61.300 0.154 0.000 1.374 264 I CB -0.840 37.278 38.000 0.198 0.000 1.057 264 I HN 0.288 nan 8.210 nan 0.000 0.413 265 K N 0.531 120.975 120.400 0.074 0.000 2.057 265 K HA -0.183 4.137 4.320 -0.000 0.000 0.207 265 K C 1.844 178.443 176.600 -0.002 0.000 1.049 265 K CA 1.401 57.714 56.287 0.044 0.000 0.931 265 K CB -0.156 32.360 32.500 0.027 0.000 0.714 265 K HN 0.275 nan 8.250 nan 0.000 0.440 266 N N 1.080 119.771 118.700 -0.015 0.000 2.120 266 N HA -0.120 4.620 4.740 -0.000 0.000 0.188 266 N C 1.804 177.246 175.510 -0.114 0.000 1.024 266 N CA 1.025 54.040 53.050 -0.057 0.000 0.852 266 N CB -0.253 38.205 38.487 -0.048 0.000 1.003 266 N HN 0.106 nan 8.380 nan 0.000 0.424 267 L N -0.123 121.044 121.223 -0.093 0.000 2.056 267 L HA -0.068 4.272 4.340 -0.000 0.000 0.207 267 L C 2.071 178.810 176.870 -0.217 0.000 1.078 267 L CA 0.644 55.357 54.840 -0.211 0.000 0.749 267 L CB -0.351 41.693 42.059 -0.025 0.000 0.901 267 L HN -0.005 nan 8.230 nan 0.000 0.433 268 V N 0.035 119.924 119.914 -0.041 0.000 2.427 268 V HA -0.296 3.824 4.120 -0.000 0.000 0.248 268 V C 2.535 178.607 176.094 -0.037 0.000 1.051 268 V CA 1.738 64.047 62.300 0.015 0.000 1.048 268 V CB -0.501 31.360 31.823 0.063 0.000 0.666 268 V HN 0.422 nan 8.190 nan 0.000 0.456 269 K N 0.488 120.843 120.400 -0.075 0.000 2.026 269 K HA -0.262 4.058 4.320 -0.000 0.000 0.208 269 K C 2.283 178.800 176.600 -0.138 0.000 1.048 269 K CA 1.997 58.227 56.287 -0.095 0.000 0.929 269 K CB -0.157 32.289 32.500 -0.090 0.000 0.713 269 K HN 0.413 nan 8.250 nan 0.000 0.439 270 K N -0.220 120.052 120.400 -0.214 0.000 2.002 270 K HA -0.171 4.149 4.320 -0.000 0.000 0.209 270 K C 1.703 178.210 176.600 -0.154 0.000 1.048 270 K CA 1.710 57.837 56.287 -0.267 0.000 0.930 270 K CB -0.207 32.013 32.500 -0.466 0.000 0.714 270 K HN 0.298 nan 8.250 nan 0.000 0.438 271 Y N 0.275 120.550 120.300 -0.042 0.000 2.583 271 Y HA -0.035 4.515 4.550 -0.000 0.000 0.293 271 Y C 2.028 177.910 175.900 -0.030 0.000 1.157 271 Y CA 0.213 58.294 58.100 -0.031 0.000 1.315 271 Y CB 0.402 38.830 38.460 -0.053 0.000 1.021 271 Y HN 0.258 nan 8.280 nan 0.000 0.536 272 S N -1.235 114.505 115.700 0.067 0.000 2.539 272 S HA -0.060 4.409 4.470 -0.000 0.000 0.221 272 S C 1.565 176.119 174.600 -0.077 0.000 0.987 272 S CA -0.224 57.984 58.200 0.014 0.000 0.929 272 S CB 0.056 63.250 63.200 -0.010 0.000 0.832 272 S HN 0.458 nan 8.310 nan 0.000 0.492 273 Q N 0.720 120.413 119.800 -0.179 0.000 2.096 273 Q HA -0.139 4.201 4.340 -0.000 0.000 0.208 273 Q C 0.204 175.881 176.000 -0.539 0.000 0.993 273 Q CA 1.843 57.382 55.803 -0.441 0.000 0.862 273 Q CB -0.219 28.092 28.738 -0.712 0.000 0.915 273 Q HN 0.694 nan 8.270 nan 0.000 0.416 274 F N 0.059 120.009 119.950 -0.001 0.000 2.668 274 F HA 0.303 4.830 4.527 -0.000 0.000 0.297 274 F C -0.205 175.584 175.800 -0.018 0.000 1.124 274 F CA -0.440 57.552 58.000 -0.014 0.000 1.353 274 F CB 0.573 39.569 39.000 -0.006 0.000 0.992 274 F HN -0.031 nan 8.300 nan 0.000 0.524 275 I N 1.191 121.807 120.570 0.078 0.000 2.331 275 I HA 0.133 4.303 4.170 -0.000 0.000 0.292 275 I C 0.685 176.785 176.117 -0.028 0.000 0.998 275 I CA -0.143 61.198 61.300 0.069 0.000 1.267 275 I CB 0.904 38.961 38.000 0.095 0.000 1.386 275 I HN 0.124 nan 8.210 nan 0.000 0.476 276 N N 5.674 124.280 118.700 -0.157 0.000 2.421 276 N HA 0.093 4.833 4.740 -0.000 0.000 0.201 276 N C -0.652 174.462 175.510 -0.660 0.000 1.198 276 N CA 0.388 53.198 53.050 -0.400 0.000 0.838 276 N CB 0.052 38.246 38.487 -0.488 0.000 1.011 276 N HN 0.332 nan 8.380 nan 0.000 0.463 277 F N 0.777 120.712 119.950 -0.026 0.000 2.563 277 F HA 0.433 4.960 4.527 -0.000 0.000 0.316 277 F C -2.000 173.759 175.800 -0.068 0.000 1.076 277 F CA -2.621 55.360 58.000 -0.032 0.000 0.921 277 F CB 1.723 40.710 39.000 -0.022 0.000 1.209 277 F HN -0.186 nan 8.300 nan 0.000 0.462 278 P HA 0.252 nan 4.420 nan 0.000 0.271 278 P C -0.744 176.444 177.300 -0.187 0.000 1.216 278 P CA 0.286 63.311 63.100 -0.125 0.000 0.771 278 P CB 1.141 32.773 31.700 -0.112 0.000 0.864 279 I N 4.122 124.495 120.570 -0.328 0.000 2.436 279 I HA 0.342 4.511 4.170 -0.000 0.000 0.289 279 I C -0.285 175.646 176.117 -0.311 0.000 1.010 279 I CA -0.897 60.289 61.300 -0.189 0.000 1.098 279 I CB 1.273 39.243 38.000 -0.050 0.000 1.266 279 I HN 0.312 nan 8.210 nan 0.000 0.434 280 Y N 4.554 124.893 120.300 0.065 0.000 2.549 280 Y HA 0.658 5.208 4.550 -0.000 0.000 0.339 280 Y C -0.130 175.977 175.900 0.344 0.000 1.053 280 Y CA -1.072 57.143 58.100 0.191 0.000 1.105 280 Y CB 2.089 40.669 38.460 0.200 0.000 1.258 280 Y HN 0.127 nan 8.280 nan 0.000 0.478 281 V N 1.512 121.785 119.914 0.597 0.000 2.588 281 V HA 0.131 4.251 4.120 -0.000 0.000 0.304 281 V C -0.915 175.546 176.094 0.612 0.000 1.042 281 V CA -1.192 61.440 62.300 0.554 0.000 0.877 281 V CB 1.878 33.891 31.823 0.315 0.000 0.996 281 V HN 0.837 nan 8.190 nan 0.000 0.425 282 W N 5.251 126.762 121.300 0.352 0.000 2.565 282 W HA 0.367 5.027 4.660 -0.000 0.000 0.325 282 W C -0.405 176.222 176.519 0.179 0.000 1.408 282 W CA 0.261 57.584 57.345 -0.037 0.000 1.350 282 W CB 0.937 30.227 29.460 -0.284 0.000 1.426 282 W HN 0.641 nan 8.180 nan 0.000 0.538 283 S N 3.175 118.693 115.700 -0.303 0.000 2.632 283 S HA 0.465 4.935 4.470 -0.000 0.000 0.289 283 S C -0.400 173.641 174.600 -0.932 0.000 1.115 283 S CA -0.888 57.066 58.200 -0.411 0.000 0.889 283 S CB 1.793 64.857 63.200 -0.226 0.000 1.116 283 S HN 0.439 nan 8.310 nan 0.000 0.486 284 S N -0.309 114.642 115.700 -1.248 0.000 2.565 284 S HA 0.920 5.390 4.470 -0.000 0.000 0.290 284 S C -0.229 173.942 174.600 -0.715 0.000 1.150 284 S CA -0.645 56.678 58.200 -1.460 0.000 1.058 284 S CB 1.086 63.239 63.200 -1.744 0.000 1.032 284 S HN 1.122 nan 8.310 nan 0.000 0.510 330 V N 2.573 122.406 119.914 -0.134 0.000 2.540 330 V HA 0.640 4.760 4.120 -0.000 0.000 0.302 330 V C -0.901 175.028 176.094 -0.274 0.000 1.035 330 V CA -0.848 61.395 62.300 -0.095 0.000 0.873 330 V CB 1.735 33.504 31.823 -0.089 0.000 0.992 330 V HN 0.790 nan 8.190 nan 0.000 0.428 331 W N 2.887 124.002 121.300 -0.308 0.000 2.469 331 W HA 0.717 5.377 4.660 -0.000 0.000 0.320 331 W C -0.002 175.943 176.519 -0.956 0.000 1.086 331 W CA 0.082 57.025 57.345 -0.670 0.000 1.211 331 W CB 1.418 30.491 29.460 -0.645 0.000 1.298 331 W HN 0.633 nan 8.180 nan 0.000 0.525 332 D N 0.495 120.238 120.400 -1.096 0.000 2.725 332 D HA 0.227 4.867 4.640 -0.000 0.000 0.292 332 D C -1.831 174.078 176.300 -0.651 0.000 1.288 332 D CA -1.024 52.446 54.000 -0.883 0.000 0.784 332 D CB 0.635 41.264 40.800 -0.286 0.000 1.308 332 D HN 0.251 nan 8.370 nan 0.000 0.429 333 W N 1.385 122.686 121.300 0.002 0.000 2.253 333 W HA 0.323 4.983 4.660 -0.000 0.000 0.322 333 W C 0.697 177.308 176.519 0.153 0.000 1.342 333 W CA -0.202 57.238 57.345 0.158 0.000 1.218 333 W CB 0.506 29.986 29.460 0.034 0.000 1.205 333 W HN 0.164 nan 8.180 nan 0.000 0.551 334 E N 3.460 123.935 120.200 0.458 0.000 2.158 334 E HA 0.233 4.583 4.350 -0.000 0.000 0.271 334 E C -1.208 175.602 176.600 0.351 0.000 0.911 334 E CA -1.199 55.379 56.400 0.296 0.000 0.767 334 E CB 1.136 30.905 29.700 0.116 0.000 1.120 334 E HN 0.356 nan 8.360 nan 0.000 0.405 335 L N 5.313 126.685 121.223 0.250 0.000 2.462 335 L HA 0.060 4.399 4.340 -0.000 0.000 0.272 335 L C 0.522 177.351 176.870 -0.067 0.000 1.166 335 L CA 0.510 55.317 54.840 -0.054 0.000 0.880 335 L CB 0.647 42.668 42.059 -0.064 0.000 1.142 335 L HN 0.798 nan 8.230 nan 0.000 0.473 336 M N 3.227 122.751 119.600 -0.128 0.000 2.414 336 M HA 0.194 4.674 4.480 -0.000 0.000 0.251 336 M C -0.092 176.144 176.300 -0.106 0.000 1.116 336 M CA 0.244 55.497 55.300 -0.078 0.000 1.056 336 M CB -0.999 31.579 32.600 -0.036 0.000 1.388 336 M HN 0.814 nan 8.290 nan 0.000 0.487 337 N N 0.000 118.612 118.700 -0.146 0.000 1.763 337 N HA 0.000 4.740 4.740 -0.000 0.000 0.220 337 N CA 0.000 52.968 53.050 -0.137 0.000 0.885 337 N CB 0.000 38.408 38.487 -0.132 0.000 1.341 337 N HN 0.000 nan 8.380 nan 0.000 0.667