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 1o6d_1_A DATA FIRST_RESID 1 DATA SEQUENCE LRVRIAVIGK LDGFIKEGIK HYEKFLRRFC KPEVLEIKRV HRGSIEEIVR DATA SEQUENCE KETEDLTNRI LPGSFVMVMD KRGEEVSSEE FADFLKDLEM KGKDITILIG DATA SEQUENCE GPYGLNEEIF AKAHRVFSLS KMTFTHGMTV LIVLEQIFRA FKIIHGE 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 1 L HA 0.000 nan 4.340 nan 0.000 0.249 1 L C 0.000 176.930 176.870 0.101 0.000 1.165 1 L CA 0.000 54.897 54.840 0.095 0.000 0.813 1 L CB 0.000 42.142 42.059 0.139 0.000 0.961 2 R N 2.390 122.946 120.500 0.094 0.000 2.428 2 R HA 0.813 5.157 4.340 0.007 0.000 0.294 2 R C -0.873 175.497 176.300 0.117 0.000 1.000 2 R CA -0.597 55.558 56.100 0.092 0.000 0.960 2 R CB 2.227 32.569 30.300 0.071 0.000 1.076 2 R HN 0.363 nan 8.270 nan 0.000 0.475 3 V N 4.022 124.012 119.914 0.127 0.000 2.380 3 V HA 0.340 4.464 4.120 0.007 0.000 0.286 3 V C -0.286 175.877 176.094 0.115 0.000 1.015 3 V CA -0.697 61.688 62.300 0.140 0.000 0.834 3 V CB 1.260 33.196 31.823 0.188 0.000 1.009 3 V HN 0.644 nan 8.190 nan 0.000 0.428 4 R N 5.201 125.761 120.500 0.100 0.000 2.407 4 R HA 0.716 5.060 4.340 0.007 0.000 0.303 4 R C -1.252 175.100 176.300 0.087 0.000 0.981 4 R CA -0.609 55.541 56.100 0.084 0.000 0.905 4 R CB 1.292 31.633 30.300 0.068 0.000 1.099 4 R HN 0.665 nan 8.270 nan 0.000 0.459 5 I N 3.851 124.468 120.570 0.079 0.000 2.382 5 I HA 0.356 4.530 4.170 0.007 0.000 0.286 5 I C -0.296 175.858 176.117 0.060 0.000 1.002 5 I CA -0.736 60.609 61.300 0.075 0.000 1.135 5 I CB 1.892 39.936 38.000 0.073 0.000 1.288 5 I HN 0.675 nan 8.210 nan 0.000 0.448 6 A N 6.400 129.254 122.820 0.056 0.000 2.292 6 A HA 0.745 5.070 4.320 0.007 0.000 0.319 6 A C -0.874 176.740 177.584 0.049 0.000 1.206 6 A CA -0.534 51.531 52.037 0.046 0.000 0.835 6 A CB 1.559 20.581 19.000 0.037 0.000 1.164 6 A HN 0.507 nan 8.150 nan 0.000 0.505 7 V N 4.870 124.815 119.914 0.052 0.000 2.686 7 V HA 0.442 4.567 4.120 0.007 0.000 0.306 7 V C -1.028 175.096 176.094 0.050 0.000 1.065 7 V CA -0.885 61.456 62.300 0.068 0.000 0.894 7 V CB 1.546 33.431 31.823 0.104 0.000 1.004 7 V HN 0.746 nan 8.190 nan 0.000 0.424 8 I N 6.127 126.708 120.570 0.017 0.000 2.471 8 I HA 0.673 4.847 4.170 0.007 0.000 0.286 8 I C 0.842 176.868 176.117 -0.152 0.000 1.079 8 I CA 1.144 62.420 61.300 -0.040 0.000 1.398 8 I CB 0.234 38.205 38.000 -0.049 0.000 1.403 8 I HN 1.049 nan 8.210 nan 0.000 0.530 9 G N 5.597 114.312 108.800 -0.142 0.000 2.640 9 G HA2 -0.085 3.879 3.960 0.007 0.000 0.686 9 G HA3 -0.085 3.879 3.960 0.007 0.000 0.686 9 G C -0.753 174.155 174.900 0.013 0.000 1.229 9 G CA -1.020 43.927 45.100 -0.255 0.000 0.796 9 G HN 0.621 nan 8.290 nan 0.000 0.654 10 K N 0.611 121.043 120.400 0.053 0.000 2.368 10 K HA 0.569 4.893 4.320 0.007 0.000 0.282 10 K C 0.658 177.367 176.600 0.182 0.000 1.035 10 K CA -0.348 55.996 56.287 0.095 0.000 0.973 10 K CB 0.309 32.837 32.500 0.047 0.000 0.957 10 K HN 0.491 nan 8.250 nan 0.000 0.474 11 L N 4.106 125.371 121.223 0.069 0.000 2.305 11 L HA 0.243 4.588 4.340 0.007 0.000 0.281 11 L C 0.413 177.228 176.870 -0.090 0.000 1.085 11 L CA -0.763 54.051 54.840 -0.043 0.000 0.813 11 L CB 0.956 42.968 42.059 -0.079 0.000 1.157 11 L HN 0.652 nan 8.230 nan 0.000 0.436 12 D N 2.074 122.365 120.400 -0.181 0.000 2.362 12 D HA -0.015 4.630 4.640 0.007 0.000 0.238 12 D C 1.066 177.269 176.300 -0.162 0.000 1.212 12 D CA 0.525 54.438 54.000 -0.145 0.000 0.902 12 D CB 1.258 41.963 40.800 -0.157 0.000 1.180 12 D HN 0.759 nan 8.370 nan 0.000 0.445 13 G N 1.211 109.999 108.800 -0.020 0.000 2.553 13 G HA2 -0.325 3.639 3.960 0.007 0.000 0.218 13 G HA3 -0.325 3.639 3.960 0.007 0.000 0.218 13 G C 1.394 176.305 174.900 0.019 0.000 1.195 13 G CA 1.228 46.339 45.100 0.019 0.000 0.779 13 G HN 0.604 nan 8.290 nan 0.000 0.577 14 F N 0.802 120.746 119.950 -0.011 0.000 2.216 14 F HA 0.020 4.549 4.527 0.003 0.000 0.300 14 F C 2.223 178.016 175.800 -0.011 0.000 1.085 14 F CA 0.587 58.578 58.000 -0.016 0.000 1.326 14 F CB -0.435 38.550 39.000 -0.024 0.000 1.027 14 F HN 0.035 nan 8.300 nan 0.000 0.497 15 I N 1.459 121.534 120.570 -0.824 0.000 2.226 15 I HA -0.211 3.964 4.170 0.007 0.000 0.245 15 I C 2.288 178.277 176.117 -0.213 0.000 1.100 15 I CA 1.371 62.321 61.300 -0.583 0.000 1.374 15 I CB -1.231 36.382 38.000 -0.645 0.000 1.057 15 I HN 0.304 nan 8.210 nan 0.000 0.413 16 K N 0.589 120.897 120.400 -0.152 0.000 2.148 16 K HA -0.151 4.174 4.320 0.007 0.000 0.204 16 K C 1.907 178.502 176.600 -0.007 0.000 1.050 16 K CA 1.038 57.293 56.287 -0.054 0.000 0.942 16 K CB -0.049 32.428 32.500 -0.038 0.000 0.724 16 K HN 0.436 nan 8.250 nan 0.000 0.446 17 E N 0.021 120.224 120.200 0.005 0.000 2.106 17 E HA -0.116 4.239 4.350 0.007 0.000 0.192 17 E C 2.168 178.803 176.600 0.058 0.000 0.984 17 E CA 0.951 57.374 56.400 0.039 0.000 0.806 17 E CB -0.095 29.639 29.700 0.056 0.000 0.750 17 E HN 0.416 nan 8.360 nan 0.000 0.458 18 G N 1.458 110.292 108.800 0.056 0.000 2.408 18 G HA2 -0.218 3.746 3.960 0.007 0.000 0.217 18 G HA3 -0.218 3.746 3.960 0.007 0.000 0.217 18 G C 1.612 176.630 174.900 0.196 0.000 1.150 18 G CA 0.382 45.541 45.100 0.098 0.000 0.776 18 G HN 0.098 nan 8.290 nan 0.000 0.542 19 I N 0.516 121.170 120.570 0.140 0.000 2.163 19 I HA -0.193 3.981 4.170 0.007 0.000 0.243 19 I C 2.694 178.895 176.117 0.139 0.000 1.085 19 I CA 1.683 63.074 61.300 0.151 0.000 1.347 19 I CB -0.154 37.888 38.000 0.070 0.000 1.044 19 I HN 0.156 nan 8.210 nan 0.000 0.408 20 K N 0.158 120.609 120.400 0.085 0.000 2.032 20 K HA -0.295 4.029 4.320 0.007 0.000 0.209 20 K C 2.430 179.059 176.600 0.048 0.000 1.048 20 K CA 1.668 57.986 56.287 0.050 0.000 0.927 20 K CB -0.350 32.169 32.500 0.032 0.000 0.712 20 K HN 0.406 nan 8.250 nan 0.000 0.441 21 H N -0.437 118.613 119.070 -0.034 0.000 2.289 21 H HA -0.200 4.360 4.556 0.007 0.000 0.296 21 H C 1.759 177.064 175.328 -0.039 0.000 1.091 21 H CA 2.396 58.397 56.048 -0.078 0.000 1.274 21 H CB -0.254 29.365 29.762 -0.239 0.000 1.364 21 H HN 0.307 nan 8.280 nan 0.000 0.490 22 Y N 1.188 121.597 120.300 0.182 0.000 2.293 22 Y HA -0.095 4.462 4.550 0.012 0.000 0.291 22 Y C 2.851 178.759 175.900 0.014 0.000 1.137 22 Y CA 1.106 59.251 58.100 0.075 0.000 1.202 22 Y CB -0.252 38.278 38.460 0.118 0.000 0.990 22 Y HN 0.338 nan 8.280 nan 0.000 0.537 23 E N 0.322 120.608 120.200 0.143 0.000 2.077 23 E HA -0.247 4.107 4.350 0.007 0.000 0.193 23 E C 2.230 178.805 176.600 -0.041 0.000 0.989 23 E CA 1.195 57.635 56.400 0.066 0.000 0.800 23 E CB -0.097 29.630 29.700 0.045 0.000 0.746 23 E HN 0.339 nan 8.360 nan 0.000 0.452 24 K N 0.318 120.626 120.400 -0.154 0.000 2.074 24 K HA -0.193 4.132 4.320 0.007 0.000 0.209 24 K C 1.747 178.057 176.600 -0.483 0.000 1.048 24 K CA 1.515 57.585 56.287 -0.362 0.000 0.926 24 K CB -0.159 32.018 32.500 -0.539 0.000 0.713 24 K HN 0.074 nan 8.250 nan 0.000 0.444 25 F N 0.900 120.668 119.950 -0.304 0.000 2.367 25 F HA 0.020 4.553 4.527 0.009 0.000 0.298 25 F C 2.006 177.751 175.800 -0.092 0.000 1.094 25 F CA 0.498 58.293 58.000 -0.341 0.000 1.409 25 F CB -0.050 38.430 39.000 -0.867 0.000 1.064 25 F HN -0.055 nan 8.300 nan 0.000 0.528 26 L N -0.465 120.842 121.223 0.140 0.000 2.313 26 L HA -0.073 4.271 4.340 0.007 0.000 0.214 26 L C 2.277 179.241 176.870 0.156 0.000 1.119 26 L CA 0.730 55.758 54.840 0.313 0.000 0.809 26 L CB -0.378 41.851 42.059 0.284 0.000 0.933 26 L HN 0.024 nan 8.230 nan 0.000 0.449 27 R N 0.092 120.600 120.500 0.012 0.000 2.193 27 R HA -0.185 4.159 4.340 0.007 0.000 0.229 27 R C 2.287 178.497 176.300 -0.149 0.000 1.110 27 R CA 1.116 57.179 56.100 -0.062 0.000 0.988 27 R CB -0.293 29.953 30.300 -0.090 0.000 0.871 27 R HN 0.364 nan 8.270 nan 0.000 0.458 28 R N -0.007 120.350 120.500 -0.238 0.000 2.148 28 R HA -0.098 4.246 4.340 0.007 0.000 0.227 28 R C 0.871 176.771 176.300 -0.667 0.000 1.103 28 R CA 1.450 57.268 56.100 -0.470 0.000 0.983 28 R CB -0.018 29.920 30.300 -0.603 0.000 0.874 28 R HN 0.144 nan 8.270 nan 0.000 0.451 29 F N -0.292 119.451 119.950 -0.344 0.000 2.602 29 F HA 0.227 4.761 4.527 0.011 0.000 0.284 29 F C 1.074 176.512 175.800 -0.602 0.000 1.111 29 F CA -0.068 57.512 58.000 -0.701 0.000 1.405 29 F CB 0.466 38.588 39.000 -1.463 0.000 1.121 29 F HN 0.261 nan 8.300 nan 0.000 0.603 30 C N -1.388 117.821 119.300 -0.153 0.000 3.292 30 C HA 0.784 5.248 4.460 0.007 0.000 0.369 30 C C -1.045 173.959 174.990 0.025 0.000 1.664 30 C CA -1.239 57.769 59.018 -0.016 0.000 1.204 30 C CB 1.321 29.146 27.740 0.141 0.000 1.978 30 C HN 0.062 nan 8.230 nan 0.000 0.435 31 K N 2.288 122.725 120.400 0.061 0.000 2.527 31 K HA 0.652 4.976 4.320 0.007 0.000 0.240 31 K C -2.835 173.812 176.600 0.078 0.000 0.989 31 K CA -1.873 54.444 56.287 0.049 0.000 0.985 31 K CB 0.781 33.302 32.500 0.035 0.000 1.221 31 K HN 0.665 nan 8.250 nan 0.000 0.458 32 P HA 0.272 nan 4.420 nan 0.000 0.288 32 P C -1.349 175.995 177.300 0.075 0.000 1.267 32 P CA -0.375 62.787 63.100 0.102 0.000 0.815 32 P CB 1.048 32.824 31.700 0.125 0.000 0.989 33 E N 1.089 121.334 120.200 0.075 0.000 2.278 33 E HA 0.483 4.837 4.350 0.007 0.000 0.272 33 E C -1.303 175.332 176.600 0.059 0.000 0.890 33 E CA -1.172 55.262 56.400 0.058 0.000 0.770 33 E CB 1.716 31.446 29.700 0.050 0.000 1.212 33 E HN -0.011 nan 8.360 nan 0.000 0.415 34 V N 4.315 124.259 119.914 0.051 0.000 2.357 34 V HA 0.278 4.403 4.120 0.007 0.000 0.284 34 V C -0.266 175.851 176.094 0.038 0.000 1.018 34 V CA -0.650 61.678 62.300 0.047 0.000 0.841 34 V CB 0.962 32.811 31.823 0.044 0.000 0.991 34 V HN 0.644 nan 8.190 nan 0.000 0.437 35 L N 4.740 125.986 121.223 0.039 0.000 2.265 35 L HA 0.513 4.858 4.340 0.007 0.000 0.289 35 L C 0.429 177.319 176.870 0.033 0.000 1.033 35 L CA -0.169 54.691 54.840 0.032 0.000 0.814 35 L CB 1.372 43.450 42.059 0.031 0.000 1.203 35 L HN 0.678 nan 8.230 nan 0.000 0.423 36 E N 5.079 125.296 120.200 0.028 0.000 2.167 36 E HA 0.367 4.721 4.350 0.007 0.000 0.284 36 E C -1.022 175.590 176.600 0.020 0.000 1.016 36 E CA -0.555 55.864 56.400 0.031 0.000 0.817 36 E CB 1.062 30.779 29.700 0.028 0.000 1.080 36 E HN 0.510 nan 8.360 nan 0.000 0.397 37 I N 5.732 126.313 120.570 0.018 0.000 2.330 37 I HA 0.129 4.304 4.170 0.007 0.000 0.289 37 I C 0.094 176.203 176.117 -0.013 0.000 1.001 37 I CA -0.958 60.345 61.300 0.006 0.000 1.193 37 I CB 1.362 39.371 38.000 0.016 0.000 1.345 37 I HN 0.491 nan 8.210 nan 0.000 0.461 38 K N 6.581 126.965 120.400 -0.027 0.000 2.441 38 K HA -0.014 4.310 4.320 0.007 0.000 0.273 38 K C -0.025 176.533 176.600 -0.070 0.000 1.090 38 K CA 0.092 56.349 56.287 -0.049 0.000 1.158 38 K CB 0.383 32.845 32.500 -0.063 0.000 0.847 38 K HN 0.532 nan 8.250 nan 0.000 0.483 39 R N 3.544 124.006 120.500 -0.063 0.000 3.247 39 R HA 0.019 4.363 4.340 0.007 0.000 0.212 39 R C 0.354 176.617 176.300 -0.061 0.000 1.604 39 R CA 0.088 56.156 56.100 -0.054 0.000 1.279 39 R CB 0.082 30.342 30.300 -0.067 0.000 1.277 39 R HN 0.706 nan 8.270 nan 0.000 0.669 40 V N -1.570 118.260 119.914 -0.140 0.000 2.988 40 V HA 0.274 4.398 4.120 0.007 0.000 0.356 40 V C 0.141 176.104 176.094 -0.218 0.000 1.380 40 V CA -0.611 61.590 62.300 -0.164 0.000 1.184 40 V CB -0.016 31.693 31.823 -0.190 0.000 1.204 40 V HN 0.392 nan 8.190 nan 0.000 0.530 41 H N 1.664 120.743 119.070 0.015 0.000 2.472 41 H HA 0.701 5.261 4.556 0.006 0.000 0.335 41 H C -0.318 175.022 175.328 0.020 0.000 1.136 41 H CA -0.262 55.795 56.048 0.015 0.000 1.264 41 H CB 1.887 31.658 29.762 0.015 0.000 1.486 41 H HN 0.388 nan 8.280 nan 0.000 0.517 42 R N 0.253 120.846 120.500 0.154 0.000 2.873 42 R HA 0.573 4.918 4.340 0.007 0.000 0.264 42 R C 0.038 176.368 176.300 0.051 0.000 1.026 42 R CA -0.440 55.707 56.100 0.079 0.000 1.002 42 R CB 2.330 32.660 30.300 0.051 0.000 1.174 42 R HN 0.915 nan 8.270 nan 0.000 0.488 43 G N 0.284 109.096 108.800 0.020 0.000 2.342 43 G HA2 -0.202 3.762 3.960 0.007 0.000 0.220 43 G HA3 -0.202 3.762 3.960 0.007 0.000 0.220 43 G C -0.715 174.166 174.900 -0.032 0.000 1.243 43 G CA -0.379 44.719 45.100 -0.005 0.000 1.083 43 G HN 0.729 nan 8.290 nan 0.000 0.500 44 S N -0.175 115.496 115.700 -0.047 0.000 2.584 44 S HA 0.430 4.904 4.470 0.007 0.000 0.270 44 S C 1.768 176.299 174.600 -0.116 0.000 1.346 44 S CA 0.096 58.250 58.200 -0.077 0.000 1.018 44 S CB 0.771 63.932 63.200 -0.064 0.000 0.899 44 S HN 0.889 nan 8.310 nan 0.000 0.542 45 I N 1.143 121.601 120.570 -0.186 0.000 2.264 45 I HA -0.143 4.031 4.170 0.007 0.000 0.248 45 I C 2.614 178.638 176.117 -0.154 0.000 1.111 45 I CA 1.617 62.744 61.300 -0.289 0.000 1.382 45 I CB -1.593 36.160 38.000 -0.410 0.000 1.060 45 I HN 0.882 nan 8.210 nan 0.000 0.418 46 E N 0.475 120.612 120.200 -0.105 0.000 2.077 46 E HA -0.216 4.139 4.350 0.007 0.000 0.193 46 E C 2.088 178.650 176.600 -0.064 0.000 0.989 46 E CA 0.935 57.294 56.400 -0.067 0.000 0.800 46 E CB 0.165 29.833 29.700 -0.053 0.000 0.746 46 E HN 0.379 nan 8.360 nan 0.000 0.452 47 E N 0.265 120.425 120.200 -0.067 0.000 2.107 47 E HA -0.131 4.223 4.350 0.007 0.000 0.191 47 E C 2.188 178.734 176.600 -0.090 0.000 0.982 47 E CA 0.492 56.849 56.400 -0.072 0.000 0.809 47 E CB 0.020 29.687 29.700 -0.056 0.000 0.756 47 E HN 0.357 nan 8.360 nan 0.000 0.459 48 I N 0.479 121.015 120.570 -0.057 0.000 2.142 48 I HA -0.266 3.909 4.170 0.007 0.000 0.240 48 I C 2.449 178.553 176.117 -0.022 0.000 1.078 48 I CA 0.819 62.114 61.300 -0.009 0.000 1.343 48 I CB -0.263 37.776 38.000 0.065 0.000 1.046 48 I HN -0.045 nan 8.210 nan 0.000 0.405 49 V N 0.839 120.752 119.914 -0.001 0.000 2.343 49 V HA -0.301 3.823 4.120 0.007 0.000 0.247 49 V C 2.625 178.688 176.094 -0.052 0.000 1.051 49 V CA 1.993 64.297 62.300 0.007 0.000 1.036 49 V CB -0.819 31.020 31.823 0.025 0.000 0.654 49 V HN 0.420 nan 8.190 nan 0.000 0.451 50 R N 0.094 120.546 120.500 -0.079 0.000 2.083 50 R HA -0.180 4.164 4.340 0.007 0.000 0.237 50 R C 2.408 178.620 176.300 -0.147 0.000 1.137 50 R CA 1.502 57.542 56.100 -0.099 0.000 0.951 50 R CB -0.121 30.125 30.300 -0.091 0.000 0.851 50 R HN 0.336 nan 8.270 nan 0.000 0.434 51 K N 0.619 120.869 120.400 -0.249 0.000 2.097 51 K HA -0.120 4.204 4.320 0.007 0.000 0.205 51 K C 1.968 178.388 176.600 -0.300 0.000 1.050 51 K CA 1.405 57.429 56.287 -0.438 0.000 0.938 51 K CB -0.116 31.763 32.500 -1.035 0.000 0.718 51 K HN 0.413 nan 8.250 nan 0.000 0.442 52 E N 0.185 120.291 120.200 -0.157 0.000 2.110 52 E HA -0.114 4.240 4.350 0.007 0.000 0.193 52 E C 1.858 178.445 176.600 -0.022 0.000 0.988 52 E CA 1.422 57.828 56.400 0.011 0.000 0.804 52 E CB -0.023 29.706 29.700 0.048 0.000 0.745 52 E HN 0.245 nan 8.360 nan 0.000 0.458 53 T N 0.862 115.380 114.554 -0.060 0.000 2.777 53 T HA -0.144 4.211 4.350 0.007 0.000 0.266 53 T C 1.614 176.272 174.700 -0.070 0.000 1.040 53 T CA 1.162 63.215 62.100 -0.078 0.000 1.141 53 T CB -0.170 68.633 68.868 -0.107 0.000 0.868 53 T HN 0.199 nan 8.240 nan 0.000 0.444 54 E N 0.814 120.972 120.200 -0.070 0.000 2.085 54 E HA -0.162 4.192 4.350 0.007 0.000 0.194 54 E C 2.049 178.636 176.600 -0.020 0.000 0.994 54 E CA 1.185 57.555 56.400 -0.050 0.000 0.801 54 E CB -0.096 29.570 29.700 -0.058 0.000 0.743 54 E HN 0.383 nan 8.360 nan 0.000 0.453 55 D N 0.534 120.935 120.400 0.003 0.000 2.123 55 D HA -0.154 4.490 4.640 0.007 0.000 0.196 55 D C 2.023 178.333 176.300 0.017 0.000 0.992 55 D CA 0.863 54.885 54.000 0.037 0.000 0.833 55 D CB -0.199 40.655 40.800 0.090 0.000 0.954 55 D HN 0.150 nan 8.370 nan 0.000 0.455 56 L N 0.310 121.533 121.223 0.001 0.000 2.027 56 L HA -0.138 4.206 4.340 0.007 0.000 0.206 56 L C 2.512 179.374 176.870 -0.012 0.000 1.074 56 L CA 1.188 56.024 54.840 -0.005 0.000 0.745 56 L CB -0.569 41.477 42.059 -0.022 0.000 0.898 56 L HN 0.003 nan 8.230 nan 0.000 0.433 57 T N -0.480 114.057 114.554 -0.028 0.000 2.833 57 T HA -0.115 4.240 4.350 0.007 0.000 0.269 57 T C 1.526 176.220 174.700 -0.011 0.000 1.054 57 T CA 1.055 63.137 62.100 -0.029 0.000 1.135 57 T CB -0.239 68.601 68.868 -0.046 0.000 0.869 57 T HN 0.265 nan 8.240 nan 0.000 0.466 58 N N 1.044 119.742 118.700 -0.004 0.000 2.550 58 N HA 0.033 4.777 4.740 0.007 0.000 0.186 58 N C 1.372 176.889 175.510 0.011 0.000 1.110 58 N CA 0.477 53.530 53.050 0.005 0.000 0.912 58 N CB -0.018 38.474 38.487 0.009 0.000 0.968 58 N HN 0.409 nan 8.380 nan 0.000 0.448 59 R N -0.193 120.315 120.500 0.013 0.000 2.432 59 R HA 0.313 4.657 4.340 0.007 0.000 0.260 59 R C 0.022 176.336 176.300 0.023 0.000 0.935 59 R CA -0.257 55.855 56.100 0.020 0.000 1.080 59 R CB 0.587 30.900 30.300 0.022 0.000 1.155 59 R HN 0.108 nan 8.270 nan 0.000 0.531 60 I N 2.234 122.815 120.570 0.020 0.000 2.598 60 I HA -0.047 4.127 4.170 0.007 0.000 0.284 60 I C 0.440 176.576 176.117 0.032 0.000 1.140 60 I CA 0.094 61.410 61.300 0.026 0.000 1.420 60 I CB 0.592 38.605 38.000 0.022 0.000 1.387 60 I HN -0.035 nan 8.210 nan 0.000 0.553 61 L N 9.229 130.476 121.223 0.040 0.000 2.462 61 L HA 0.154 4.498 4.340 0.007 0.000 0.272 61 L C -2.007 174.888 176.870 0.042 0.000 1.166 61 L CA -1.628 53.236 54.840 0.041 0.000 0.880 61 L CB -0.130 41.959 42.059 0.049 0.000 1.142 61 L HN 0.310 nan 8.230 nan 0.000 0.473 62 P HA 0.004 nan 4.420 nan 0.000 0.261 62 P C 0.741 178.068 177.300 0.046 0.000 1.183 62 P CA 0.674 63.797 63.100 0.039 0.000 0.761 62 P CB 0.693 32.413 31.700 0.032 0.000 0.785 63 G N 2.002 110.835 108.800 0.055 0.000 2.159 63 G HA2 -0.232 3.732 3.960 0.007 0.000 0.256 63 G HA3 -0.232 3.732 3.960 0.007 0.000 0.256 63 G C 0.335 175.270 174.900 0.059 0.000 0.977 63 G CA 0.282 45.419 45.100 0.062 0.000 0.652 63 G HN 0.764 nan 8.290 nan 0.000 0.531 64 S N -0.668 115.063 115.700 0.051 0.000 2.652 64 S HA 0.711 5.185 4.470 0.007 0.000 0.270 64 S C -0.032 174.544 174.600 -0.040 0.000 1.243 64 S CA -0.749 57.476 58.200 0.042 0.000 0.999 64 S CB 1.829 65.064 63.200 0.058 0.000 0.973 64 S HN 1.028 nan 8.310 nan 0.000 0.544 65 F N 1.946 121.753 119.950 -0.238 0.000 2.467 65 F HA 0.465 4.994 4.527 0.002 0.000 0.362 65 F C -0.429 175.238 175.800 -0.222 0.000 1.090 65 F CA -0.418 57.276 58.000 -0.511 0.000 1.202 65 F CB 0.523 39.340 39.000 -0.304 0.000 1.113 65 F HN 0.388 nan 8.300 nan 0.000 0.541 66 V N 8.284 127.947 119.914 -0.418 0.000 2.370 66 V HA 0.290 4.414 4.120 0.007 0.000 0.279 66 V C -0.009 175.992 176.094 -0.155 0.000 1.029 66 V CA -0.560 61.683 62.300 -0.096 0.000 0.870 66 V CB 1.392 33.231 31.823 0.026 0.000 0.984 66 V HN 0.722 nan 8.190 nan 0.000 0.451 67 M N 5.412 125.019 119.600 0.011 0.000 2.114 67 M HA 0.475 4.959 4.480 0.007 0.000 0.332 67 M C -0.946 175.383 176.300 0.048 0.000 1.014 67 M CA -0.520 54.800 55.300 0.035 0.000 0.956 67 M CB 1.902 34.658 32.600 0.259 0.000 1.551 67 M HN 0.335 nan 8.290 nan 0.000 0.427 68 V N 5.049 124.966 119.914 0.004 0.000 2.407 68 V HA 0.382 4.507 4.120 0.007 0.000 0.278 68 V C 0.170 176.329 176.094 0.107 0.000 1.037 68 V CA -0.640 61.692 62.300 0.053 0.000 0.900 68 V CB 1.554 33.410 31.823 0.055 0.000 0.983 68 V HN 0.752 nan 8.190 nan 0.000 0.459 69 M N 4.984 124.659 119.600 0.124 0.000 2.120 69 M HA 0.467 4.951 4.480 0.007 0.000 0.354 69 M C -0.433 175.955 176.300 0.147 0.000 1.287 69 M CA 0.169 55.561 55.300 0.154 0.000 1.103 69 M CB 0.432 33.116 32.600 0.141 0.000 1.623 69 M HN 0.675 nan 8.290 nan 0.000 0.471 70 D N 2.780 123.272 120.400 0.154 0.000 2.886 70 D HA 0.119 4.764 4.640 0.007 0.000 0.216 70 D C 0.243 176.598 176.300 0.092 0.000 1.256 70 D CA -0.244 53.846 54.000 0.151 0.000 0.844 70 D CB 1.807 42.771 40.800 0.273 0.000 1.669 70 D HN 0.671 nan 8.370 nan 0.000 0.513 71 K N 1.907 122.340 120.400 0.054 0.000 2.519 71 K HA -0.028 4.297 4.320 0.007 0.000 0.196 71 K C 1.151 177.751 176.600 0.001 0.000 1.041 71 K CA 0.522 56.815 56.287 0.009 0.000 0.954 71 K CB 0.338 32.819 32.500 -0.032 0.000 0.774 71 K HN 0.192 nan 8.250 nan 0.000 0.480 72 R N 1.082 121.581 120.500 -0.002 0.000 2.246 72 R HA 0.058 4.403 4.340 0.007 0.000 0.199 72 R C 1.261 177.514 176.300 -0.078 0.000 0.984 72 R CA 0.332 56.401 56.100 -0.052 0.000 1.015 72 R CB 0.175 30.415 30.300 -0.100 0.000 0.930 72 R HN 0.296 nan 8.270 nan 0.000 0.475 73 G N 1.303 110.080 108.800 -0.039 0.000 2.611 73 G HA2 -0.011 3.953 3.960 0.007 0.000 0.273 73 G HA3 -0.011 3.953 3.960 0.007 0.000 0.273 73 G C -0.539 174.374 174.900 0.022 0.000 1.305 73 G CA -0.578 44.499 45.100 -0.038 0.000 1.010 73 G HN 0.292 nan 8.290 nan 0.000 0.509 74 E N -0.168 120.068 120.200 0.060 0.000 2.338 74 E HA 0.198 4.552 4.350 0.007 0.000 0.272 74 E C -0.498 176.226 176.600 0.207 0.000 1.029 74 E CA -0.234 56.242 56.400 0.127 0.000 0.872 74 E CB 1.194 30.989 29.700 0.159 0.000 1.015 74 E HN 0.438 nan 8.360 nan 0.000 0.417 75 E N 1.335 121.616 120.200 0.136 0.000 2.373 75 E HA 0.281 4.636 4.350 0.007 0.000 0.263 75 E C -0.848 175.828 176.600 0.126 0.000 1.073 75 E CA -0.466 56.001 56.400 0.112 0.000 0.894 75 E CB 1.899 31.635 29.700 0.060 0.000 1.008 75 E HN 0.360 nan 8.360 nan 0.000 0.420 76 V N 1.596 121.545 119.914 0.058 0.000 2.851 76 V HA 0.315 4.440 4.120 0.007 0.000 0.307 76 V C -0.526 175.560 176.094 -0.013 0.000 1.129 76 V CA -0.489 61.830 62.300 0.031 0.000 0.932 76 V CB 2.125 33.890 31.823 -0.097 0.000 1.024 76 V HN 0.847 nan 8.190 nan 0.000 0.426 77 S N 4.253 119.965 115.700 0.020 0.000 2.632 77 S HA 0.333 4.807 4.470 0.007 0.000 0.267 77 S C 1.147 175.749 174.600 0.005 0.000 1.276 77 S CA 0.335 58.537 58.200 0.004 0.000 0.998 77 S CB 1.449 64.660 63.200 0.018 0.000 0.953 77 S HN 0.979 nan 8.310 nan 0.000 0.547 78 S N 1.181 116.872 115.700 -0.014 0.000 2.382 78 S HA -0.097 4.378 4.470 0.007 0.000 0.228 78 S C 1.721 176.350 174.600 0.048 0.000 1.027 78 S CA 1.569 59.770 58.200 0.003 0.000 0.991 78 S CB -0.634 62.549 63.200 -0.029 0.000 0.823 78 S HN 0.802 nan 8.310 nan 0.000 0.469 79 E N 1.604 121.817 120.200 0.021 0.000 2.051 79 E HA -0.123 4.231 4.350 0.007 0.000 0.192 79 E C 1.984 178.599 176.600 0.024 0.000 0.991 79 E CA 1.158 57.564 56.400 0.010 0.000 0.799 79 E CB -0.403 29.296 29.700 -0.001 0.000 0.748 79 E HN 0.582 nan 8.360 nan 0.000 0.449 80 E N -0.365 119.869 120.200 0.056 0.000 2.077 80 E HA -0.146 4.208 4.350 0.007 0.000 0.193 80 E C 1.753 178.461 176.600 0.180 0.000 0.989 80 E CA 0.774 57.228 56.400 0.090 0.000 0.800 80 E CB -0.248 29.540 29.700 0.146 0.000 0.746 80 E HN 0.172 nan 8.360 nan 0.000 0.452 81 F N 1.258 121.203 119.950 -0.009 0.000 2.171 81 F HA -0.180 4.359 4.527 0.020 0.000 0.300 81 F C 2.137 177.915 175.800 -0.036 0.000 1.090 81 F CA 1.315 59.287 58.000 -0.047 0.000 1.293 81 F CB -0.320 38.562 39.000 -0.197 0.000 1.013 81 F HN -0.033 nan 8.300 nan 0.000 0.486 82 A N -0.269 122.544 122.820 -0.012 0.000 1.933 82 A HA -0.184 4.140 4.320 0.007 0.000 0.218 82 A C 2.009 179.488 177.584 -0.175 0.000 1.175 82 A CA 1.934 53.890 52.037 -0.136 0.000 0.628 82 A CB -0.911 18.043 19.000 -0.075 0.000 0.814 82 A HN 0.386 nan 8.150 nan 0.000 0.444 83 D N -0.777 119.540 120.400 -0.138 0.000 2.097 83 D HA -0.116 4.528 4.640 0.007 0.000 0.195 83 D C 1.598 177.741 176.300 -0.261 0.000 0.989 83 D CA 1.090 54.975 54.000 -0.192 0.000 0.827 83 D CB -0.461 40.210 40.800 -0.215 0.000 0.966 83 D HN 0.442 nan 8.370 nan 0.000 0.456 84 F N 0.443 120.245 119.950 -0.246 0.000 2.091 84 F HA -0.164 4.365 4.527 0.004 0.000 0.299 84 F C 2.299 177.841 175.800 -0.430 0.000 1.103 84 F CA 0.680 58.495 58.000 -0.309 0.000 1.228 84 F CB -0.523 38.290 39.000 -0.311 0.000 0.984 84 F HN -0.024 nan 8.300 nan 0.000 0.477 85 L N 0.360 121.372 121.223 -0.352 0.000 2.093 85 L HA -0.157 4.187 4.340 0.007 0.000 0.208 85 L C 2.286 178.987 176.870 -0.282 0.000 1.085 85 L CA 1.725 56.301 54.840 -0.440 0.000 0.755 85 L CB -0.790 40.874 42.059 -0.657 0.000 0.904 85 L HN 0.044 nan 8.230 nan 0.000 0.435 86 K N -0.656 119.610 120.400 -0.224 0.000 2.057 86 K HA -0.250 4.074 4.320 0.007 0.000 0.207 86 K C 1.882 178.417 176.600 -0.108 0.000 1.049 86 K CA 1.868 58.078 56.287 -0.128 0.000 0.931 86 K CB -0.205 32.225 32.500 -0.117 0.000 0.714 86 K HN 0.432 nan 8.250 nan 0.000 0.440 87 D N 0.375 120.687 120.400 -0.148 0.000 2.097 87 D HA -0.157 4.487 4.640 0.007 0.000 0.195 87 D C 1.951 178.176 176.300 -0.126 0.000 0.989 87 D CA 1.250 55.169 54.000 -0.135 0.000 0.827 87 D CB 0.011 40.708 40.800 -0.171 0.000 0.966 87 D HN 0.214 nan 8.370 nan 0.000 0.456 88 L N 0.047 121.159 121.223 -0.184 0.000 2.141 88 L HA -0.070 4.275 4.340 0.007 0.000 0.209 88 L C 2.506 179.343 176.870 -0.055 0.000 1.094 88 L CA 1.241 55.980 54.840 -0.168 0.000 0.763 88 L CB -0.545 41.346 42.059 -0.281 0.000 0.908 88 L HN 0.203 nan 8.230 nan 0.000 0.437 89 E N 0.507 120.699 120.200 -0.014 0.000 2.107 89 E HA -0.200 4.154 4.350 0.007 0.000 0.191 89 E C 2.362 179.002 176.600 0.066 0.000 0.982 89 E CA 0.909 57.367 56.400 0.097 0.000 0.809 89 E CB 0.025 29.855 29.700 0.217 0.000 0.756 89 E HN 0.384 nan 8.360 nan 0.000 0.459 90 M N 0.351 119.962 119.600 0.019 0.000 2.117 90 M HA -0.128 4.356 4.480 0.007 0.000 0.262 90 M C 1.991 178.299 176.300 0.013 0.000 1.065 90 M CA 1.510 56.817 55.300 0.012 0.000 1.114 90 M CB -0.223 32.369 32.600 -0.013 0.000 1.361 90 M HN 0.021 nan 8.290 nan 0.000 0.408 91 K N -0.041 120.361 120.400 0.002 0.000 2.432 91 K HA 0.091 4.415 4.320 0.007 0.000 0.196 91 K C 0.999 177.614 176.600 0.025 0.000 1.038 91 K CA 0.515 56.809 56.287 0.010 0.000 0.986 91 K CB -0.087 32.414 32.500 0.002 0.000 0.782 91 K HN 0.550 nan 8.250 nan 0.000 0.485 92 G N 2.654 111.476 108.800 0.036 0.000 2.249 92 G HA2 -0.336 3.629 3.960 0.007 0.000 0.273 92 G HA3 -0.336 3.629 3.960 0.007 0.000 0.273 92 G C -0.254 174.675 174.900 0.047 0.000 1.036 92 G CA 0.353 45.483 45.100 0.050 0.000 0.824 92 G HN 0.310 nan 8.290 nan 0.000 0.504 93 K N 0.528 120.950 120.400 0.036 0.000 2.201 93 K HA 0.381 4.705 4.320 0.007 0.000 0.278 93 K C 0.041 176.672 176.600 0.052 0.000 1.027 93 K CA -0.842 55.468 56.287 0.040 0.000 0.909 93 K CB 0.546 33.062 32.500 0.026 0.000 1.062 93 K HN 0.134 nan 8.250 nan 0.000 0.465 94 D N 3.014 123.453 120.400 0.065 0.000 2.360 94 D HA 0.207 4.851 4.640 0.007 0.000 0.242 94 D C 0.081 176.438 176.300 0.094 0.000 1.184 94 D CA 0.241 54.288 54.000 0.079 0.000 0.930 94 D CB 0.822 41.666 40.800 0.072 0.000 1.161 94 D HN 0.410 nan 8.370 nan 0.000 0.447 95 I N 0.220 120.854 120.570 0.108 0.000 2.582 95 I HA 0.163 4.337 4.170 0.007 0.000 0.292 95 I C -0.246 175.945 176.117 0.123 0.000 1.066 95 I CA -0.501 60.882 61.300 0.138 0.000 1.053 95 I CB 2.283 40.365 38.000 0.137 0.000 1.241 95 I HN -0.004 nan 8.210 nan 0.000 0.421 96 T N 6.553 121.177 114.554 0.117 0.000 2.779 96 T HA 0.641 4.995 4.350 0.007 0.000 0.280 96 T C -0.316 174.449 174.700 0.108 0.000 0.987 96 T CA -0.305 61.852 62.100 0.094 0.000 0.966 96 T CB 1.092 69.999 68.868 0.064 0.000 0.933 96 T HN 0.244 nan 8.240 nan 0.000 0.442 97 I N 3.662 124.298 120.570 0.110 0.000 2.433 97 I HA 0.462 4.636 4.170 0.007 0.000 0.292 97 I C -0.664 175.503 176.117 0.083 0.000 1.001 97 I CA -0.818 60.554 61.300 0.120 0.000 1.119 97 I CB 1.568 39.656 38.000 0.146 0.000 1.289 97 I HN 0.321 nan 8.210 nan 0.000 0.438 98 L N 7.259 128.523 121.223 0.068 0.000 2.333 98 L HA 0.620 4.965 4.340 0.007 0.000 0.280 98 L C -0.757 176.142 176.870 0.050 0.000 1.004 98 L CA -0.544 54.321 54.840 0.041 0.000 0.820 98 L CB 1.819 43.881 42.059 0.005 0.000 1.247 98 L HN 0.465 nan 8.230 nan 0.000 0.416 99 I N 2.041 122.642 120.570 0.051 0.000 2.466 99 I HA 0.463 4.638 4.170 0.007 0.000 0.289 99 I C 0.657 176.802 176.117 0.047 0.000 1.026 99 I CA -0.375 60.964 61.300 0.065 0.000 1.078 99 I CB 2.059 40.112 38.000 0.089 0.000 1.249 99 I HN 0.628 nan 8.210 nan 0.000 0.429 100 G N 3.440 112.263 108.800 0.038 0.000 2.557 100 G HA2 0.587 4.552 3.960 0.007 0.000 0.292 100 G HA3 0.587 4.552 3.960 0.007 0.000 0.292 100 G C 0.186 175.085 174.900 -0.002 0.000 1.237 100 G CA -0.328 44.778 45.100 0.011 0.000 0.978 100 G HN 0.713 nan 8.290 nan 0.000 0.498 101 G N -0.926 107.846 108.800 -0.047 0.000 2.525 101 G HA2 0.497 4.461 3.960 0.007 0.000 0.287 101 G HA3 0.497 4.461 3.960 0.007 0.000 0.287 101 G C -0.567 174.253 174.900 -0.133 0.000 1.350 101 G CA -0.185 44.832 45.100 -0.138 0.000 1.039 101 G HN 0.442 nan 8.290 nan 0.000 0.513 102 P HA -0.118 nan 4.420 nan 0.000 0.220 102 P C 0.521 177.660 177.300 -0.267 0.000 1.148 102 P CA 1.281 64.198 63.100 -0.305 0.000 0.803 102 P CB 0.053 31.468 31.700 -0.475 0.000 0.782 103 Y N -0.087 120.215 120.300 0.003 0.000 2.490 103 Y HA 0.382 4.937 4.550 0.007 0.000 0.281 103 Y C 1.901 177.806 175.900 0.008 0.000 1.174 103 Y CA 0.328 58.431 58.100 0.005 0.000 1.295 103 Y CB -0.683 37.777 38.460 -0.000 0.000 1.062 103 Y HN 0.120 nan 8.280 nan 0.000 0.522 104 G N 0.098 108.960 108.800 0.104 0.000 2.627 104 G HA2 -0.178 3.786 3.960 0.007 0.000 0.214 104 G HA3 -0.178 3.786 3.960 0.007 0.000 0.214 104 G C -1.181 173.751 174.900 0.053 0.000 1.331 104 G CA -0.732 44.416 45.100 0.079 0.000 0.891 104 G HN 0.106 nan 8.290 nan 0.000 0.539 105 L N 0.581 121.823 121.223 0.031 0.000 2.333 105 L HA 0.508 4.852 4.340 0.007 0.000 0.269 105 L C 0.696 177.533 176.870 -0.054 0.000 1.010 105 L CA -1.072 53.740 54.840 -0.047 0.000 0.818 105 L CB 1.879 43.848 42.059 -0.149 0.000 1.306 105 L HN 0.762 nan 8.230 nan 0.000 0.430 106 N N 0.954 119.594 118.700 -0.101 0.000 2.530 106 N HA 0.045 4.789 4.740 0.007 0.000 0.277 106 N C 0.548 175.972 175.510 -0.143 0.000 1.168 106 N CA -0.106 52.895 53.050 -0.082 0.000 0.979 106 N CB 1.373 39.813 38.487 -0.080 0.000 1.141 106 N HN 0.679 nan 8.380 nan 0.000 0.459 107 E N 1.262 121.447 120.200 -0.024 0.000 2.153 107 E HA -0.261 4.093 4.350 0.007 0.000 0.194 107 E C 1.103 177.684 176.600 -0.032 0.000 0.988 107 E CA 1.020 57.455 56.400 0.059 0.000 0.811 107 E CB 0.069 29.846 29.700 0.127 0.000 0.746 107 E HN 0.701 nan 8.360 nan 0.000 0.466 108 E N 1.456 121.615 120.200 -0.068 0.000 2.219 108 E HA -0.215 4.139 4.350 0.007 0.000 0.198 108 E C 1.832 178.356 176.600 -0.126 0.000 0.998 108 E CA 0.910 57.267 56.400 -0.071 0.000 0.818 108 E CB -0.278 29.382 29.700 -0.066 0.000 0.741 108 E HN 0.335 nan 8.360 nan 0.000 0.477 109 I N -0.508 119.907 120.570 -0.257 0.000 2.394 109 I HA -0.204 3.970 4.170 0.007 0.000 0.251 109 I C 1.081 177.010 176.117 -0.315 0.000 1.136 109 I CA 0.710 61.814 61.300 -0.326 0.000 1.425 109 I CB -0.034 37.701 38.000 -0.440 0.000 1.079 109 I HN 0.136 nan 8.210 nan 0.000 0.425 110 F N 0.916 120.835 119.950 -0.052 0.000 2.293 110 F HA -0.098 4.433 4.527 0.006 0.000 0.300 110 F C 2.483 178.231 175.800 -0.087 0.000 1.086 110 F CA 0.968 58.926 58.000 -0.070 0.000 1.375 110 F CB -1.051 37.912 39.000 -0.061 0.000 1.045 110 F HN 0.061 nan 8.300 nan 0.000 0.516 111 A N -0.486 122.371 122.820 0.062 0.000 2.167 111 A HA -0.065 4.259 4.320 0.007 0.000 0.214 111 A C 1.918 179.469 177.584 -0.056 0.000 1.151 111 A CA 0.842 52.877 52.037 -0.003 0.000 0.735 111 A CB -0.521 18.475 19.000 -0.008 0.000 0.802 111 A HN 0.324 nan 8.150 nan 0.000 0.467 112 K N -0.425 119.937 120.400 -0.063 0.000 2.358 112 K HA 0.388 4.712 4.320 0.007 0.000 0.197 112 K C 0.254 176.801 176.600 -0.090 0.000 1.025 112 K CA 0.311 56.552 56.287 -0.077 0.000 1.104 112 K CB 0.596 33.060 32.500 -0.060 0.000 0.855 112 K HN 0.376 nan 8.250 nan 0.000 0.531 113 A N -0.019 122.744 122.820 -0.097 0.000 2.312 113 A HA 0.359 4.684 4.320 0.007 0.000 0.326 113 A C -0.284 177.156 177.584 -0.240 0.000 1.172 113 A CA -0.563 51.409 52.037 -0.107 0.000 0.821 113 A CB 0.432 19.409 19.000 -0.038 0.000 1.166 113 A HN 0.211 nan 8.150 nan 0.000 0.493 114 H N 0.658 119.462 119.070 -0.444 0.000 2.465 114 H HA 0.225 4.784 4.556 0.005 0.000 0.289 114 H C 0.321 175.372 175.328 -0.461 0.000 1.022 114 H CA 1.034 56.730 56.048 -0.587 0.000 1.340 114 H CB 0.298 29.261 29.762 -1.332 0.000 1.437 114 H HN 0.401 nan 8.280 nan 0.000 0.539 115 R N 0.225 120.500 120.500 -0.375 0.000 2.668 115 R HA 0.406 4.750 4.340 0.007 0.000 0.272 115 R C -1.611 174.385 176.300 -0.507 0.000 1.019 115 R CA -0.769 55.043 56.100 -0.480 0.000 0.894 115 R CB 2.461 32.258 30.300 -0.839 0.000 1.228 115 R HN -0.131 nan 8.270 nan 0.000 0.460 116 V N 3.797 123.424 119.914 -0.479 0.000 2.350 116 V HA 0.514 4.638 4.120 0.007 0.000 0.285 116 V C -0.803 175.100 176.094 -0.319 0.000 1.014 116 V CA -0.636 61.507 62.300 -0.262 0.000 0.831 116 V CB 1.020 32.797 31.823 -0.077 0.000 1.000 116 V HN 0.442 nan 8.190 nan 0.000 0.433 117 F N 2.145 122.120 119.950 0.043 0.000 2.480 117 F HA 0.633 5.161 4.527 0.003 0.000 0.329 117 F C 0.597 176.415 175.800 0.031 0.000 1.091 117 F CA -0.729 57.287 58.000 0.027 0.000 0.972 117 F CB 2.158 41.176 39.000 0.031 0.000 1.150 117 F HN 0.407 nan 8.300 nan 0.000 0.467 118 S N 3.149 118.993 115.700 0.239 0.000 2.437 118 S HA 0.493 4.968 4.470 0.007 0.000 0.305 118 S C 0.568 175.228 174.600 0.099 0.000 1.109 118 S CA -0.591 57.683 58.200 0.123 0.000 1.099 118 S CB 0.551 63.788 63.200 0.062 0.000 1.004 118 S HN 0.694 nan 8.310 nan 0.000 0.475 119 L N 3.579 124.855 121.223 0.089 0.000 2.509 119 L HA 0.309 4.653 4.340 0.007 0.000 0.222 119 L C 0.906 177.843 176.870 0.112 0.000 1.123 119 L CA 0.133 55.035 54.840 0.103 0.000 0.856 119 L CB 0.180 42.391 42.059 0.253 0.000 0.985 119 L HN 0.701 nan 8.230 nan 0.000 0.456 120 S N -1.703 113.992 115.700 -0.008 0.000 2.686 120 S HA 0.167 4.641 4.470 0.007 0.000 0.273 120 S C -0.109 174.394 174.600 -0.160 0.000 1.060 120 S CA -0.719 57.433 58.200 -0.079 0.000 0.845 120 S CB 0.951 64.053 63.200 -0.163 0.000 1.086 120 S HN 0.032 nan 8.310 nan 0.000 0.461 121 K N 0.834 121.163 120.400 -0.119 0.000 2.365 121 K HA 0.180 4.505 4.320 0.007 0.000 0.199 121 K C 0.615 177.105 176.600 -0.183 0.000 1.045 121 K CA 0.740 56.957 56.287 -0.117 0.000 0.962 121 K CB -0.137 32.325 32.500 -0.064 0.000 0.759 121 K HN 0.516 nan 8.250 nan 0.000 0.469 122 M N 0.802 120.228 119.600 -0.291 0.000 2.241 122 M HA 0.053 4.537 4.480 0.007 0.000 0.335 122 M C 0.005 175.942 176.300 -0.605 0.000 1.122 122 M CA 0.205 55.286 55.300 -0.365 0.000 1.164 122 M CB 1.265 33.684 32.600 -0.302 0.000 1.459 122 M HN -0.137 nan 8.290 nan 0.000 0.461 123 T N 3.014 117.352 114.554 -0.359 0.000 2.780 123 T HA 0.472 4.826 4.350 0.007 0.000 0.294 123 T C -0.756 173.838 174.700 -0.177 0.000 0.949 123 T CA -0.158 61.779 62.100 -0.272 0.000 1.074 123 T CB 0.015 68.828 68.868 -0.092 0.000 0.910 123 T HN 0.186 nan 8.240 nan 0.000 0.501 124 F N 1.794 121.758 119.950 0.023 0.000 2.507 124 F HA 0.472 4.997 4.527 -0.003 0.000 0.327 124 F C 1.374 177.192 175.800 0.031 0.000 1.068 124 F CA -1.563 56.449 58.000 0.020 0.000 0.965 124 F CB 0.795 39.801 39.000 0.009 0.000 1.192 124 F HN 0.518 nan 8.300 nan 0.000 0.476 125 T N -1.726 112.968 114.554 0.234 0.000 2.766 125 T HA 0.059 4.414 4.350 0.007 0.000 0.295 125 T C 1.467 176.238 174.700 0.120 0.000 1.024 125 T CA -0.007 62.185 62.100 0.153 0.000 1.018 125 T CB 0.402 69.315 68.868 0.076 0.000 1.002 125 T HN 0.745 nan 8.240 nan 0.000 0.532 126 H N -0.018 119.074 119.070 0.036 0.000 2.352 126 H HA -0.035 4.524 4.556 0.006 0.000 0.299 126 H C 2.220 177.548 175.328 -0.001 0.000 1.097 126 H CA 1.805 57.864 56.048 0.019 0.000 1.311 126 H CB -1.316 28.445 29.762 -0.002 0.000 1.377 126 H HN 0.765 nan 8.280 nan 0.000 0.504 127 G N 1.484 109.850 108.800 -0.724 0.000 2.421 127 G HA2 -0.174 3.790 3.960 0.007 0.000 0.216 127 G HA3 -0.174 3.790 3.960 0.007 0.000 0.216 127 G C 1.896 176.645 174.900 -0.251 0.000 1.171 127 G CA 1.058 45.867 45.100 -0.486 0.000 0.775 127 G HN 0.267 nan 8.290 nan 0.000 0.543 128 M N 0.790 120.289 119.600 -0.168 0.000 2.213 128 M HA -0.056 4.428 4.480 0.007 0.000 0.263 128 M C 2.696 178.908 176.300 -0.148 0.000 1.062 128 M CA 1.367 56.590 55.300 -0.129 0.000 1.105 128 M CB -1.213 31.322 32.600 -0.109 0.000 1.385 128 M HN 0.169 nan 8.290 nan 0.000 0.417 129 T N 0.971 115.492 114.554 -0.055 0.000 2.720 129 T HA -0.101 4.253 4.350 0.007 0.000 0.268 129 T C 2.029 176.703 174.700 -0.042 0.000 1.037 129 T CA 1.312 63.410 62.100 -0.003 0.000 1.144 129 T CB -0.390 68.537 68.868 0.098 0.000 0.864 129 T HN 0.140 nan 8.240 nan 0.000 0.444 130 V N 1.636 121.522 119.914 -0.047 0.000 2.287 130 V HA -0.155 3.969 4.120 0.007 0.000 0.248 130 V C 2.518 178.567 176.094 -0.075 0.000 1.053 130 V CA 1.575 63.850 62.300 -0.042 0.000 1.027 130 V CB -0.732 31.067 31.823 -0.040 0.000 0.646 130 V HN 0.446 nan 8.190 nan 0.000 0.447 131 L N -0.784 120.382 121.223 -0.095 0.000 2.017 131 L HA -0.205 4.140 4.340 0.007 0.000 0.208 131 L C 2.410 179.147 176.870 -0.222 0.000 1.073 131 L CA 1.793 56.572 54.840 -0.102 0.000 0.745 131 L CB -0.608 41.441 42.059 -0.018 0.000 0.894 131 L HN 0.261 nan 8.230 nan 0.000 0.432 132 I N -0.676 119.767 120.570 -0.212 0.000 2.163 132 I HA -0.299 3.875 4.170 0.007 0.000 0.243 132 I C 2.485 178.449 176.117 -0.256 0.000 1.085 132 I CA 1.270 62.419 61.300 -0.251 0.000 1.347 132 I CB -0.303 37.531 38.000 -0.276 0.000 1.044 132 I HN 0.020 nan 8.210 nan 0.000 0.408 133 V N 0.844 120.641 119.914 -0.195 0.000 2.295 133 V HA -0.276 3.849 4.120 0.007 0.000 0.246 133 V C 2.364 178.375 176.094 -0.139 0.000 1.049 133 V CA 1.737 63.935 62.300 -0.169 0.000 1.024 133 V CB -0.505 31.285 31.823 -0.055 0.000 0.648 133 V HN 0.358 nan 8.190 nan 0.000 0.447 134 L N -0.156 120.974 121.223 -0.154 0.000 2.046 134 L HA -0.223 4.121 4.340 0.007 0.000 0.208 134 L C 2.619 179.313 176.870 -0.294 0.000 1.077 134 L CA 2.085 56.838 54.840 -0.145 0.000 0.747 134 L CB -0.550 41.435 42.059 -0.124 0.000 0.896 134 L HN 0.444 nan 8.230 nan 0.000 0.432 135 E N -0.445 119.379 120.200 -0.626 0.000 2.072 135 E HA -0.237 4.117 4.350 0.007 0.000 0.191 135 E C 2.219 178.741 176.600 -0.129 0.000 0.985 135 E CA 0.912 57.001 56.400 -0.519 0.000 0.801 135 E CB 0.139 29.513 29.700 -0.545 0.000 0.750 135 E HN 0.427 nan 8.360 nan 0.000 0.452 136 Q N 0.289 119.977 119.800 -0.186 0.000 2.124 136 Q HA -0.157 4.187 4.340 0.007 0.000 0.202 136 Q C 2.358 178.382 176.000 0.040 0.000 0.977 136 Q CA 1.112 56.811 55.803 -0.174 0.000 0.850 136 Q CB -0.215 28.209 28.738 -0.523 0.000 0.901 136 Q HN 0.474 nan 8.270 nan 0.000 0.429 137 I N 0.015 120.654 120.570 0.115 0.000 2.179 137 I HA -0.261 3.913 4.170 0.007 0.000 0.242 137 I C 2.191 178.413 176.117 0.174 0.000 1.088 137 I CA 0.943 62.359 61.300 0.195 0.000 1.357 137 I CB -0.358 37.776 38.000 0.224 0.000 1.051 137 I HN 0.045 nan 8.210 nan 0.000 0.409 138 F N 1.973 121.986 119.950 0.106 0.000 2.095 138 F HA -0.256 4.274 4.527 0.005 0.000 0.298 138 F C 2.738 178.568 175.800 0.051 0.000 1.104 138 F CA 1.830 59.920 58.000 0.150 0.000 1.232 138 F CB -0.529 38.602 39.000 0.218 0.000 0.987 138 F HN -0.125 nan 8.300 nan 0.000 0.475 139 R N 0.261 120.666 120.500 -0.158 0.000 2.091 139 R HA -0.172 4.172 4.340 0.007 0.000 0.238 139 R C 2.339 178.505 176.300 -0.222 0.000 1.136 139 R CA 1.514 57.467 56.100 -0.246 0.000 0.959 139 R CB -0.700 29.542 30.300 -0.095 0.000 0.856 139 R HN 0.378 nan 8.270 nan 0.000 0.437 140 A N 0.188 122.923 122.820 -0.142 0.000 1.902 140 A HA -0.135 4.189 4.320 0.007 0.000 0.217 140 A C 2.050 179.466 177.584 -0.280 0.000 1.181 140 A CA 1.244 53.176 52.037 -0.175 0.000 0.623 140 A CB -0.785 18.129 19.000 -0.143 0.000 0.818 140 A HN 0.439 nan 8.150 nan 0.000 0.443 141 F N 0.202 119.930 119.950 -0.370 0.000 2.216 141 F HA -0.159 4.375 4.527 0.012 0.000 0.300 141 F C 2.448 177.826 175.800 -0.704 0.000 1.085 141 F CA 1.167 58.761 58.000 -0.677 0.000 1.326 141 F CB 0.117 38.314 39.000 -1.338 0.000 1.027 141 F HN 0.081 nan 8.300 nan 0.000 0.497 142 K N 0.473 120.600 120.400 -0.456 0.000 2.025 142 K HA -0.118 4.206 4.320 0.007 0.000 0.207 142 K C 2.047 178.590 176.600 -0.096 0.000 1.049 142 K CA 1.233 57.357 56.287 -0.271 0.000 0.933 142 K CB -0.770 31.494 32.500 -0.392 0.000 0.714 142 K HN 0.320 nan 8.250 nan 0.000 0.438 143 I N 1.161 121.665 120.570 -0.110 0.000 2.091 143 I HA -0.322 3.852 4.170 0.007 0.000 0.239 143 I C 2.426 178.534 176.117 -0.015 0.000 1.061 143 I CA 1.351 62.617 61.300 -0.056 0.000 1.317 143 I CB -0.344 37.613 38.000 -0.071 0.000 1.031 143 I HN 0.048 nan 8.210 nan 0.000 0.401 144 I N -0.150 120.420 120.570 -0.001 0.000 2.194 144 I HA -0.319 3.855 4.170 0.007 0.000 0.246 144 I C 1.391 177.525 176.117 0.029 0.000 1.093 144 I CA 1.552 62.868 61.300 0.027 0.000 1.355 144 I CB -0.491 37.575 38.000 0.111 0.000 1.046 144 I HN 0.276 nan 8.210 nan 0.000 0.413 145 H N 0.395 119.498 119.070 0.054 0.000 2.704 145 H HA 0.254 4.813 4.556 0.006 0.000 0.315 145 H C 1.207 176.589 175.328 0.090 0.000 1.117 145 H CA 0.405 56.526 56.048 0.121 0.000 1.129 145 H CB -0.248 29.685 29.762 0.286 0.000 1.439 145 H HN 0.397 nan 8.280 nan 0.000 0.528 146 G N 0.285 109.141 108.800 0.093 0.000 5.229 146 G HA2 -0.399 3.566 3.960 0.007 0.000 0.250 146 G HA3 -0.399 3.566 3.960 0.007 0.000 0.250 146 G C 0.736 175.678 174.900 0.070 0.000 1.380 146 G CA 0.330 45.469 45.100 0.065 0.000 0.933 146 G HN 0.541 nan 8.290 nan 0.000 0.731 147 E N 0.000 120.265 120.200 0.109 0.000 2.725 147 E HA 0.000 4.354 4.350 0.007 0.000 0.291 147 E CA 0.000 56.453 56.400 0.088 0.000 0.976 147 E CB 0.000 29.791 29.700 0.152 0.000 0.812 147 E HN 0.000 nan 8.360 nan 0.000 0.440