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 3a0g_1_B DATA FIRST_RESID 1 DATA SEQUENCE VHLTAAEKSA ILDLWGKVNV GEIGAEALGR LLVVYPWTQR FFEKFGDLSS DATA SEQUENCE ASAIMSNAHV KSHGAKVLAS FSEGLKHLQD LKGTFAKLSE LHCDKLHVDP DATA SEQUENCE ENFRLLGNML TIAIAHHHPS EFTPCTQAAF QKVTAGVANA LAHK 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 V HA 0.000 nan 4.120 nan 0.000 0.244 1 V C 0.000 176.147 176.094 0.089 0.000 1.182 1 V CA 0.000 62.318 62.300 0.030 0.000 1.235 1 V CB 0.000 31.818 31.823 -0.009 0.000 1.184 2 H N 6.470 125.527 119.070 -0.022 0.000 2.368 2 H HA 0.413 4.977 4.556 0.014 0.000 0.303 2 H C 0.882 176.187 175.328 -0.038 0.000 1.043 2 H CA 2.201 58.233 56.048 -0.026 0.000 1.238 2 H CB -0.055 29.695 29.762 -0.021 0.000 1.417 2 H HN 1.022 nan 8.280 nan 0.000 0.548 3 L N 1.739 122.837 121.223 -0.208 0.000 2.827 3 L HA -0.170 4.178 4.340 0.014 0.000 0.637 3 L C -0.013 176.481 176.870 -0.628 0.000 1.007 3 L CA 0.269 54.908 54.840 -0.334 0.000 1.336 3 L CB -2.025 39.904 42.059 -0.217 0.000 1.826 3 L HN 0.697 nan 8.230 nan 0.000 0.871 4 T N -0.822 113.412 114.554 -0.533 0.000 2.813 4 T HA 0.541 4.900 4.350 0.014 0.000 0.297 4 T C 1.470 176.040 174.700 -0.215 0.000 1.036 4 T CA -0.031 61.840 62.100 -0.382 0.000 1.044 4 T CB 1.806 70.574 68.868 -0.168 0.000 0.993 4 T HN 0.648 nan 8.240 nan 0.000 0.535 5 A N 1.663 124.397 122.820 -0.143 0.000 1.948 5 A HA 0.053 4.381 4.320 0.014 0.000 0.220 5 A C 2.660 180.193 177.584 -0.086 0.000 1.177 5 A CA 2.109 54.086 52.037 -0.100 0.000 0.636 5 A CB -1.562 17.400 19.000 -0.064 0.000 0.815 5 A HN 1.310 nan 8.150 nan 0.000 0.449 6 A N -0.547 122.228 122.820 -0.074 0.000 1.969 6 A HA -0.130 4.199 4.320 0.014 0.000 0.218 6 A C 1.913 179.453 177.584 -0.072 0.000 1.169 6 A CA 1.582 53.586 52.037 -0.057 0.000 0.635 6 A CB -0.417 18.560 19.000 -0.040 0.000 0.810 6 A HN 0.656 nan 8.150 nan 0.000 0.445 7 E N -0.170 119.969 120.200 -0.101 0.000 2.072 7 E HA -0.148 4.210 4.350 0.014 0.000 0.190 7 E C 1.991 178.498 176.600 -0.155 0.000 0.982 7 E CA 1.234 57.560 56.400 -0.123 0.000 0.803 7 E CB -0.113 29.505 29.700 -0.137 0.000 0.755 7 E HN 0.571 nan 8.360 nan 0.000 0.453 8 K N 0.487 120.794 120.400 -0.155 0.000 2.147 8 K HA -0.100 4.229 4.320 0.014 0.000 0.205 8 K C 2.370 178.897 176.600 -0.122 0.000 1.049 8 K CA 1.520 57.710 56.287 -0.163 0.000 0.936 8 K CB -0.021 32.390 32.500 -0.148 0.000 0.722 8 K HN 0.074 nan 8.250 nan 0.000 0.446 9 S N 0.295 115.944 115.700 -0.084 0.000 2.458 9 S HA 0.096 4.575 4.470 0.014 0.000 0.223 9 S C 2.232 176.823 174.600 -0.015 0.000 1.019 9 S CA 0.402 58.576 58.200 -0.043 0.000 0.937 9 S CB 0.103 63.284 63.200 -0.032 0.000 0.788 9 S HN 0.235 nan 8.310 nan 0.000 0.511 10 A N 2.564 125.366 122.820 -0.029 0.000 1.892 10 A HA -0.013 4.316 4.320 0.014 0.000 0.218 10 A C 2.155 179.773 177.584 0.056 0.000 1.188 10 A CA 1.742 53.786 52.037 0.012 0.000 0.631 10 A CB -0.964 18.027 19.000 -0.016 0.000 0.822 10 A HN 0.587 nan 8.150 nan 0.000 0.447 11 I N -0.545 119.958 120.570 -0.112 0.000 2.113 11 I HA -0.271 3.908 4.170 0.014 0.000 0.238 11 I C 2.444 178.619 176.117 0.097 0.000 1.070 11 I CA 1.399 62.553 61.300 -0.243 0.000 1.332 11 I CB -0.435 37.224 38.000 -0.568 0.000 1.044 11 I HN 0.285 nan 8.210 nan 0.000 0.402 12 L N 0.179 121.423 121.223 0.034 0.000 2.083 12 L HA -0.232 4.116 4.340 0.014 0.000 0.209 12 L C 2.194 179.166 176.870 0.170 0.000 1.083 12 L CA 1.164 56.074 54.840 0.116 0.000 0.752 12 L CB -0.769 41.306 42.059 0.026 0.000 0.899 12 L HN 0.255 nan 8.230 nan 0.000 0.433 13 D N 0.094 120.568 120.400 0.123 0.000 2.104 13 D HA -0.214 4.434 4.640 0.014 0.000 0.194 13 D C 2.195 178.574 176.300 0.131 0.000 0.994 13 D CA 1.179 55.243 54.000 0.107 0.000 0.830 13 D CB -0.131 40.715 40.800 0.077 0.000 0.959 13 D HN 0.188 nan 8.370 nan 0.000 0.452 14 L N -0.336 121.011 121.223 0.207 0.000 2.072 14 L HA -0.104 4.245 4.340 0.014 0.000 0.205 14 L C 2.275 179.248 176.870 0.171 0.000 1.079 14 L CA 1.090 56.035 54.840 0.175 0.000 0.752 14 L CB -0.377 41.895 42.059 0.355 0.000 0.906 14 L HN 0.291 nan 8.230 nan 0.000 0.436 15 W N 0.983 122.370 121.300 0.145 0.000 2.342 15 W HA -0.181 4.487 4.660 0.013 0.000 0.297 15 W C 1.946 178.495 176.519 0.050 0.000 1.213 15 W CA 1.411 58.833 57.345 0.128 0.000 1.251 15 W CB -0.299 29.262 29.460 0.169 0.000 1.136 15 W HN 0.312 nan 8.180 nan 0.000 0.526 16 G N 0.878 109.773 108.800 0.158 0.000 2.485 16 G HA2 -0.306 3.663 3.960 0.014 0.000 0.221 16 G HA3 -0.306 3.663 3.960 0.014 0.000 0.221 16 G C 1.411 176.281 174.900 -0.050 0.000 1.115 16 G CA 1.080 46.210 45.100 0.050 0.000 0.751 16 G HN 0.370 nan 8.290 nan 0.000 0.567 17 K N -0.083 120.255 120.400 -0.104 0.000 2.374 17 K HA 0.288 4.617 4.320 0.014 0.000 0.196 17 K C 0.189 176.684 176.600 -0.176 0.000 1.023 17 K CA -0.267 55.948 56.287 -0.119 0.000 1.103 17 K CB 0.717 33.164 32.500 -0.089 0.000 0.848 17 K HN 0.139 nan 8.250 nan 0.000 0.528 18 V N 3.075 122.774 119.914 -0.357 0.000 2.649 18 V HA 0.021 4.150 4.120 0.014 0.000 0.292 18 V C 0.163 176.064 176.094 -0.322 0.000 1.055 18 V CA -0.654 61.395 62.300 -0.418 0.000 1.023 18 V CB 1.193 32.445 31.823 -0.951 0.000 0.992 18 V HN 0.294 nan 8.190 nan 0.000 0.480 19 N N 4.154 122.726 118.700 -0.214 0.000 2.437 19 N HA 0.133 4.881 4.740 0.014 0.000 0.243 19 N C 0.764 176.139 175.510 -0.225 0.000 1.041 19 N CA -0.055 52.880 53.050 -0.192 0.000 0.940 19 N CB 1.664 40.061 38.487 -0.150 0.000 1.133 19 N HN 0.398 nan 8.380 nan 0.000 0.506 20 V N 3.891 123.693 119.914 -0.187 0.000 2.282 20 V HA -0.216 3.913 4.120 0.014 0.000 0.249 20 V C 2.345 178.397 176.094 -0.069 0.000 1.057 20 V CA 2.439 64.676 62.300 -0.105 0.000 1.032 20 V CB -0.895 30.939 31.823 0.017 0.000 0.645 20 V HN 0.775 nan 8.190 nan 0.000 0.447 21 G N -0.561 108.197 108.800 -0.069 0.000 2.418 21 G HA2 -0.212 3.756 3.960 0.014 0.000 0.217 21 G HA3 -0.212 3.756 3.960 0.014 0.000 0.217 21 G C 1.474 176.314 174.900 -0.099 0.000 1.158 21 G CA 0.747 45.807 45.100 -0.066 0.000 0.771 21 G HN 0.505 nan 8.290 nan 0.000 0.545 22 E N 0.620 120.730 120.200 -0.150 0.000 2.047 22 E HA -0.059 4.299 4.350 0.014 0.000 0.191 22 E C 2.690 179.111 176.600 -0.299 0.000 0.987 22 E CA 0.369 56.642 56.400 -0.213 0.000 0.799 22 E CB -0.343 29.188 29.700 -0.281 0.000 0.752 22 E HN 0.303 nan 8.360 nan 0.000 0.449 23 I N 0.975 121.334 120.570 -0.352 0.000 2.208 23 I HA -0.156 4.022 4.170 0.014 0.000 0.245 23 I C 2.391 178.424 176.117 -0.140 0.000 1.097 23 I CA 1.542 62.664 61.300 -0.297 0.000 1.363 23 I CB -1.691 36.160 38.000 -0.249 0.000 1.051 23 I HN 0.099 nan 8.210 nan 0.000 0.413 24 G N 0.205 108.951 108.800 -0.089 0.000 2.408 24 G HA2 -0.111 3.858 3.960 0.014 0.000 0.217 24 G HA3 -0.111 3.858 3.960 0.014 0.000 0.217 24 G C 1.854 176.730 174.900 -0.039 0.000 1.150 24 G CA 0.845 45.923 45.100 -0.037 0.000 0.776 24 G HN 0.488 nan 8.290 nan 0.000 0.542 25 A N 0.556 123.344 122.820 -0.054 0.000 1.873 25 A HA 0.011 4.340 4.320 0.014 0.000 0.215 25 A C 2.202 179.769 177.584 -0.028 0.000 1.186 25 A CA 1.813 53.825 52.037 -0.041 0.000 0.616 25 A CB -0.364 18.609 19.000 -0.045 0.000 0.823 25 A HN 0.270 nan 8.150 nan 0.000 0.442 26 E N -0.035 120.152 120.200 -0.023 0.000 2.038 26 E HA -0.193 4.165 4.350 0.014 0.000 0.195 26 E C 2.405 178.998 176.600 -0.013 0.000 1.000 26 E CA 1.354 57.764 56.400 0.018 0.000 0.803 26 E CB -0.450 29.307 29.700 0.094 0.000 0.750 26 E HN 0.525 nan 8.360 nan 0.000 0.448 27 A N 1.524 124.327 122.820 -0.030 0.000 1.858 27 A HA -0.153 4.175 4.320 0.014 0.000 0.216 27 A C 2.325 179.902 177.584 -0.012 0.000 1.190 27 A CA 1.162 53.182 52.037 -0.028 0.000 0.617 27 A CB -0.808 18.165 19.000 -0.044 0.000 0.827 27 A HN 0.282 nan 8.150 nan 0.000 0.443 28 L N -0.627 120.590 121.223 -0.010 0.000 2.093 28 L HA -0.102 4.247 4.340 0.014 0.000 0.208 28 L C 2.548 179.396 176.870 -0.038 0.000 1.085 28 L CA 1.668 56.502 54.840 -0.010 0.000 0.755 28 L CB -0.951 41.106 42.059 -0.003 0.000 0.904 28 L HN 0.495 nan 8.230 nan 0.000 0.435 29 G N -0.386 108.392 108.800 -0.037 0.000 2.422 29 G HA2 -0.260 3.708 3.960 0.014 0.000 0.218 29 G HA3 -0.260 3.708 3.960 0.014 0.000 0.218 29 G C 1.666 176.534 174.900 -0.053 0.000 1.146 29 G CA 0.383 45.458 45.100 -0.043 0.000 0.769 29 G HN 0.342 nan 8.290 nan 0.000 0.547 30 R N -0.695 119.773 120.500 -0.055 0.000 2.115 30 R HA 0.125 4.474 4.340 0.014 0.000 0.226 30 R C 2.426 178.673 176.300 -0.089 0.000 1.100 30 R CA 0.600 56.649 56.100 -0.085 0.000 0.980 30 R CB -0.449 29.795 30.300 -0.093 0.000 0.875 30 R HN 0.340 nan 8.270 nan 0.000 0.445 31 L N 1.226 122.439 121.223 -0.018 0.000 2.043 31 L HA -0.183 4.165 4.340 0.014 0.000 0.212 31 L C 1.836 178.692 176.870 -0.023 0.000 1.075 31 L CA 1.765 56.637 54.840 0.054 0.000 0.752 31 L CB -0.188 41.926 42.059 0.093 0.000 0.891 31 L HN 0.135 nan 8.230 nan 0.000 0.432 32 L N -2.460 118.736 121.223 -0.045 0.000 2.240 32 L HA -0.079 4.269 4.340 0.014 0.000 0.211 32 L C 2.246 179.061 176.870 -0.091 0.000 1.106 32 L CA 0.313 55.125 54.840 -0.048 0.000 0.793 32 L CB -0.531 41.517 42.059 -0.018 0.000 0.927 32 L HN 0.075 nan 8.230 nan 0.000 0.446 33 V N -0.736 119.109 119.914 -0.115 0.000 2.302 33 V HA -0.157 3.971 4.120 0.014 0.000 0.243 33 V C 2.362 178.331 176.094 -0.209 0.000 1.036 33 V CA 1.243 63.464 62.300 -0.130 0.000 1.020 33 V CB 0.026 31.778 31.823 -0.118 0.000 0.657 33 V HN 0.152 nan 8.190 nan 0.000 0.453 34 V N -1.430 118.289 119.914 -0.326 0.000 2.427 34 V HA -0.139 3.989 4.120 0.014 0.000 0.248 34 V C 0.816 176.452 176.094 -0.763 0.000 1.051 34 V CA 1.366 63.322 62.300 -0.573 0.000 1.048 34 V CB -0.613 30.724 31.823 -0.810 0.000 0.666 34 V HN 0.600 nan 8.190 nan 0.000 0.456 35 Y N -0.595 119.491 120.300 -0.355 0.000 2.837 35 Y HA 0.404 4.958 4.550 0.008 0.000 0.356 35 Y C -1.880 173.482 175.900 -0.896 0.000 1.035 35 Y CA -3.160 54.438 58.100 -0.837 0.000 1.165 35 Y CB 0.361 38.215 38.460 -1.011 0.000 1.147 35 Y HN 0.184 nan 8.280 nan 0.000 0.628 36 P HA -0.179 nan 4.420 nan 0.000 0.219 36 P C 1.288 178.563 177.300 -0.042 0.000 1.146 36 P CA 1.610 64.640 63.100 -0.117 0.000 0.808 36 P CB -0.049 31.667 31.700 0.026 0.000 0.779 37 W N 0.107 121.489 121.300 0.135 0.000 2.421 37 W HA -0.106 4.559 4.660 0.009 0.000 0.270 37 W C 1.609 178.223 176.519 0.159 0.000 1.233 37 W CA 1.528 58.935 57.345 0.103 0.000 1.226 37 W CB -2.539 26.971 29.460 0.083 0.000 1.121 37 W HN -0.059 nan 8.180 nan 0.000 0.579 38 T N -1.366 113.073 114.554 -0.192 0.000 2.929 38 T HA -0.237 4.121 4.350 0.014 0.000 0.271 38 T C 1.544 176.453 174.700 0.349 0.000 1.085 38 T CA 1.690 63.920 62.100 0.217 0.000 1.125 38 T CB -0.622 68.312 68.868 0.110 0.000 0.874 38 T HN 0.461 nan 8.240 nan 0.000 0.494 39 Q N 0.700 120.617 119.800 0.195 0.000 2.197 39 Q HA -0.112 4.237 4.340 0.014 0.000 0.207 39 Q C 2.458 178.541 176.000 0.138 0.000 0.984 39 Q CA 1.570 57.499 55.803 0.210 0.000 0.869 39 Q CB -0.343 28.462 28.738 0.111 0.000 0.906 39 Q HN 0.585 nan 8.270 nan 0.000 0.426 40 R N 0.067 120.579 120.500 0.020 0.000 2.139 40 R HA -0.181 4.167 4.340 0.014 0.000 0.243 40 R C 1.393 177.512 176.300 -0.302 0.000 1.145 40 R CA 1.407 57.402 56.100 -0.175 0.000 0.976 40 R CB -0.148 29.959 30.300 -0.321 0.000 0.866 40 R HN 0.242 nan 8.270 nan 0.000 0.449 41 F N -1.355 118.495 119.950 -0.166 0.000 2.558 41 F HA 0.043 4.577 4.527 0.012 0.000 0.298 41 F C 0.491 175.820 175.800 -0.785 0.000 1.119 41 F CA 0.484 58.202 58.000 -0.470 0.000 1.451 41 F CB 0.400 39.013 39.000 -0.645 0.000 1.091 41 F HN -0.054 nan 8.300 nan 0.000 0.563 42 F N -0.291 119.582 119.950 -0.128 0.000 2.881 42 F HA 0.178 4.712 4.527 0.012 0.000 0.343 42 F C 1.347 176.914 175.800 -0.389 0.000 1.233 42 F CA -0.549 57.152 58.000 -0.498 0.000 1.262 42 F CB -0.485 38.161 39.000 -0.590 0.000 0.980 42 F HN 0.000 nan 8.300 nan 0.000 0.506 43 E N 0.763 120.893 120.200 -0.117 0.000 2.347 43 E HA -0.198 4.161 4.350 0.014 0.000 0.196 43 E C 1.709 178.282 176.600 -0.045 0.000 1.008 43 E CA 0.758 57.129 56.400 -0.048 0.000 0.852 43 E CB -0.320 29.354 29.700 -0.044 0.000 0.783 43 E HN 0.567 nan 8.360 nan 0.000 0.505 44 K N 0.872 121.203 120.400 -0.115 0.000 2.574 44 K HA -0.067 4.262 4.320 0.014 0.000 0.193 44 K C 1.183 177.849 176.600 0.111 0.000 1.035 44 K CA 0.832 57.098 56.287 -0.035 0.000 0.982 44 K CB -0.253 32.218 32.500 -0.049 0.000 0.795 44 K HN 0.236 nan 8.250 nan 0.000 0.491 45 F N 0.980 120.902 119.950 -0.047 0.000 2.698 45 F HA 0.173 4.708 4.527 0.014 0.000 0.295 45 F C 1.388 177.160 175.800 -0.047 0.000 1.124 45 F CA -0.083 57.859 58.000 -0.097 0.000 1.426 45 F CB 0.726 39.746 39.000 0.034 0.000 1.120 45 F HN 0.414 nan 8.300 nan 0.000 0.583 46 G N 0.759 109.664 108.800 0.175 0.000 2.416 46 G HA2 -0.228 3.740 3.960 0.014 0.000 0.203 46 G HA3 -0.228 3.740 3.960 0.014 0.000 0.203 46 G C -1.422 173.543 174.900 0.108 0.000 1.227 46 G CA -0.675 44.494 45.100 0.115 0.000 1.041 46 G HN 0.059 nan 8.290 nan 0.000 0.546 47 D N 0.730 121.181 120.400 0.085 0.000 2.401 47 D HA 0.425 5.073 4.640 0.014 0.000 0.254 47 D C 1.169 177.514 176.300 0.075 0.000 1.192 47 D CA 0.140 54.179 54.000 0.066 0.000 0.885 47 D CB 0.364 41.193 40.800 0.048 0.000 1.147 47 D HN 0.474 nan 8.370 nan 0.000 0.478 48 L N 2.915 124.180 121.223 0.069 0.000 3.267 48 L HA 0.093 4.442 4.340 0.014 0.000 0.289 48 L C 1.434 178.330 176.870 0.042 0.000 1.260 48 L CA -0.156 54.724 54.840 0.067 0.000 1.034 48 L CB 0.297 42.413 42.059 0.094 0.000 1.413 48 L HN 0.348 nan 8.230 nan 0.000 0.594 49 S N -1.504 114.216 115.700 0.034 0.000 2.631 49 S HA 0.152 4.631 4.470 0.014 0.000 0.217 49 S C 0.597 175.206 174.600 0.015 0.000 0.958 49 S CA 0.015 58.230 58.200 0.025 0.000 0.920 49 S CB -0.130 63.084 63.200 0.023 0.000 0.776 49 S HN 0.379 nan 8.310 nan 0.000 0.517 50 S N -1.289 114.418 115.700 0.012 0.000 2.565 50 S HA 0.788 5.266 4.470 0.014 0.000 0.269 50 S C 0.720 175.316 174.600 -0.006 0.000 1.153 50 S CA -0.464 57.737 58.200 0.001 0.000 0.835 50 S CB 0.966 64.168 63.200 0.002 0.000 1.122 50 S HN 0.353 nan 8.310 nan 0.000 0.462 51 A N 1.685 124.495 122.820 -0.017 0.000 1.908 51 A HA -0.016 4.313 4.320 0.014 0.000 0.218 51 A C 2.372 179.945 177.584 -0.018 0.000 1.181 51 A CA 2.388 54.410 52.037 -0.025 0.000 0.627 51 A CB -1.469 17.509 19.000 -0.036 0.000 0.818 51 A HN 1.230 nan 8.150 nan 0.000 0.445 52 S N -0.342 115.350 115.700 -0.013 0.000 2.356 52 S HA -0.071 4.408 4.470 0.014 0.000 0.223 52 S C 2.184 176.782 174.600 -0.004 0.000 1.032 52 S CA 1.723 59.917 58.200 -0.010 0.000 1.005 52 S CB -0.528 62.668 63.200 -0.008 0.000 0.867 52 S HN 0.889 nan 8.310 nan 0.000 0.449 53 A N 0.760 123.582 122.820 0.003 0.000 1.972 53 A HA 0.055 4.383 4.320 0.014 0.000 0.219 53 A C 2.099 179.693 177.584 0.015 0.000 1.169 53 A CA 1.357 53.401 52.037 0.013 0.000 0.635 53 A CB -0.666 18.348 19.000 0.023 0.000 0.810 53 A HN 0.631 nan 8.150 nan 0.000 0.446 54 I N -0.877 119.698 120.570 0.008 0.000 2.233 54 I HA -0.211 3.967 4.170 0.014 0.000 0.243 54 I C 2.307 178.419 176.117 -0.008 0.000 1.093 54 I CA 0.981 62.285 61.300 0.007 0.000 1.380 54 I CB -0.177 37.821 38.000 -0.003 0.000 1.067 54 I HN 0.209 nan 8.210 nan 0.000 0.413 55 M N -0.643 118.948 119.600 -0.015 0.000 2.476 55 M HA -0.057 4.432 4.480 0.014 0.000 0.262 55 M C 2.136 178.424 176.300 -0.021 0.000 1.079 55 M CA 1.248 56.536 55.300 -0.020 0.000 1.104 55 M CB -1.002 31.586 32.600 -0.020 0.000 1.409 55 M HN 0.054 nan 8.290 nan 0.000 0.467 56 S N 0.042 115.733 115.700 -0.016 0.000 2.517 56 S HA 0.093 4.571 4.470 0.014 0.000 0.214 56 S C 0.848 175.433 174.600 -0.025 0.000 0.991 56 S CA -0.283 57.906 58.200 -0.019 0.000 0.906 56 S CB 0.073 63.267 63.200 -0.010 0.000 0.789 56 S HN 0.457 nan 8.310 nan 0.000 0.513 57 N N 1.777 120.466 118.700 -0.019 0.000 2.475 57 N HA 0.158 4.907 4.740 0.014 0.000 0.267 57 N C 0.863 176.320 175.510 -0.089 0.000 1.169 57 N CA 0.216 53.254 53.050 -0.021 0.000 0.947 57 N CB 1.329 39.827 38.487 0.018 0.000 1.061 57 N HN 0.194 nan 8.380 nan 0.000 0.466 58 A N 4.836 127.572 122.820 -0.141 0.000 1.968 58 A HA -0.122 4.206 4.320 0.014 0.000 0.217 58 A C 1.621 178.979 177.584 -0.378 0.000 1.169 58 A CA 1.017 52.904 52.037 -0.251 0.000 0.638 58 A CB -0.449 18.371 19.000 -0.300 0.000 0.812 58 A HN 0.833 nan 8.150 nan 0.000 0.446 59 H N -0.821 118.055 119.070 -0.322 0.000 2.428 59 H HA -0.037 4.527 4.556 0.014 0.000 0.296 59 H C 2.235 177.133 175.328 -0.716 0.000 1.062 59 H CA 1.489 57.157 56.048 -0.632 0.000 1.350 59 H CB -0.264 28.858 29.762 -1.068 0.000 1.403 59 H HN 0.314 nan 8.280 nan 0.000 0.533 60 V N 1.488 121.173 119.914 -0.382 0.000 2.295 60 V HA -0.256 3.872 4.120 0.014 0.000 0.246 60 V C 2.305 178.345 176.094 -0.090 0.000 1.049 60 V CA 1.792 63.993 62.300 -0.164 0.000 1.024 60 V CB -0.336 31.444 31.823 -0.072 0.000 0.648 60 V HN 0.289 nan 8.190 nan 0.000 0.447 61 K N 0.149 120.486 120.400 -0.105 0.000 2.063 61 K HA -0.174 4.154 4.320 0.014 0.000 0.208 61 K C 2.515 179.079 176.600 -0.061 0.000 1.048 61 K CA 1.812 58.053 56.287 -0.077 0.000 0.928 61 K CB -0.450 32.000 32.500 -0.085 0.000 0.713 61 K HN 0.420 nan 8.250 nan 0.000 0.442 62 S N -0.244 115.406 115.700 -0.082 0.000 2.377 62 S HA -0.152 4.327 4.470 0.014 0.000 0.223 62 S C 2.005 176.616 174.600 0.019 0.000 1.030 62 S CA 0.976 59.146 58.200 -0.050 0.000 0.970 62 S CB -0.250 62.893 63.200 -0.095 0.000 0.830 62 S HN 0.425 nan 8.310 nan 0.000 0.473 63 H N 0.405 119.452 119.070 -0.039 0.000 2.389 63 H HA 0.107 4.671 4.556 0.014 0.000 0.299 63 H C 2.111 177.486 175.328 0.079 0.000 1.081 63 H CA 1.824 57.918 56.048 0.078 0.000 1.345 63 H CB -0.825 29.056 29.762 0.199 0.000 1.393 63 H HN 0.443 nan 8.280 nan 0.000 0.520 64 G N -0.129 108.699 108.800 0.046 0.000 2.418 64 G HA2 -0.285 3.683 3.960 0.014 0.000 0.217 64 G HA3 -0.285 3.683 3.960 0.014 0.000 0.217 64 G C 1.907 176.796 174.900 -0.018 0.000 1.158 64 G CA 0.869 45.972 45.100 0.006 0.000 0.771 64 G HN 0.582 nan 8.290 nan 0.000 0.545 65 A N 0.578 123.386 122.820 -0.021 0.000 1.933 65 A HA -0.030 4.298 4.320 0.014 0.000 0.218 65 A C 2.218 179.804 177.584 0.004 0.000 1.175 65 A CA 2.206 54.238 52.037 -0.008 0.000 0.628 65 A CB -0.392 18.600 19.000 -0.014 0.000 0.814 65 A HN 0.411 nan 8.150 nan 0.000 0.444 66 K N -0.519 119.856 120.400 -0.040 0.000 2.057 66 K HA -0.049 4.279 4.320 0.014 0.000 0.206 66 K C 1.813 178.403 176.600 -0.017 0.000 1.050 66 K CA 1.382 57.646 56.287 -0.038 0.000 0.935 66 K CB -0.248 32.198 32.500 -0.090 0.000 0.715 66 K HN 0.207 nan 8.250 nan 0.000 0.439 67 V N 1.299 121.164 119.914 -0.083 0.000 2.287 67 V HA -0.264 3.865 4.120 0.014 0.000 0.248 67 V C 2.220 178.399 176.094 0.141 0.000 1.053 67 V CA 1.618 63.932 62.300 0.024 0.000 1.027 67 V CB -0.396 31.432 31.823 0.008 0.000 0.646 67 V HN 0.269 nan 8.190 nan 0.000 0.447 68 L N 0.211 121.513 121.223 0.132 0.000 2.131 68 L HA -0.139 4.209 4.340 0.014 0.000 0.210 68 L C 2.550 179.630 176.870 0.351 0.000 1.092 68 L CA 2.004 56.996 54.840 0.254 0.000 0.759 68 L CB -0.842 41.336 42.059 0.198 0.000 0.903 68 L HN 0.304 nan 8.230 nan 0.000 0.435 69 A N -1.288 121.669 122.820 0.228 0.000 1.933 69 A HA -0.216 4.112 4.320 0.014 0.000 0.218 69 A C 2.544 180.249 177.584 0.202 0.000 1.175 69 A CA 1.879 54.040 52.037 0.206 0.000 0.628 69 A CB -0.739 18.335 19.000 0.124 0.000 0.814 69 A HN 0.494 nan 8.150 nan 0.000 0.444 70 S N -1.689 114.137 115.700 0.210 0.000 2.425 70 S HA -0.075 4.404 4.470 0.014 0.000 0.225 70 S C 1.803 176.602 174.600 0.332 0.000 1.024 70 S CA 1.017 59.344 58.200 0.211 0.000 0.951 70 S CB -0.603 62.724 63.200 0.212 0.000 0.796 70 S HN 0.468 nan 8.310 nan 0.000 0.498 71 F N 2.598 122.683 119.950 0.226 0.000 2.069 71 F HA -0.065 4.471 4.527 0.015 0.000 0.298 71 F C 2.778 178.608 175.800 0.050 0.000 1.113 71 F CA 1.696 59.805 58.000 0.181 0.000 1.214 71 F CB -1.026 38.044 39.000 0.117 0.000 0.978 71 F HN 0.335 nan 8.300 nan 0.000 0.474 72 S N -0.191 115.643 115.700 0.224 0.000 2.368 72 S HA -0.341 4.137 4.470 0.014 0.000 0.226 72 S C 2.091 176.658 174.600 -0.056 0.000 1.044 72 S CA 1.847 60.105 58.200 0.097 0.000 1.062 72 S CB -0.657 62.821 63.200 0.463 0.000 0.931 72 S HN 0.569 nan 8.310 nan 0.000 0.440 73 E N 0.522 120.729 120.200 0.012 0.000 2.070 73 E HA -0.081 4.278 4.350 0.014 0.000 0.197 73 E C 2.068 178.620 176.600 -0.080 0.000 1.004 73 E CA 1.795 58.177 56.400 -0.030 0.000 0.805 73 E CB -1.212 28.479 29.700 -0.015 0.000 0.744 73 E HN 0.539 nan 8.360 nan 0.000 0.451 74 G N 0.055 108.772 108.800 -0.138 0.000 2.450 74 G HA2 -0.240 3.728 3.960 0.014 0.000 0.220 74 G HA3 -0.240 3.728 3.960 0.014 0.000 0.220 74 G C 1.343 176.118 174.900 -0.209 0.000 1.130 74 G CA 0.901 45.919 45.100 -0.136 0.000 0.760 74 G HN 0.287 nan 8.290 nan 0.000 0.557 75 L N 0.961 121.953 121.223 -0.385 0.000 2.362 75 L HA 0.060 4.409 4.340 0.014 0.000 0.219 75 L C 2.670 179.355 176.870 -0.308 0.000 1.134 75 L CA 1.531 56.101 54.840 -0.449 0.000 0.807 75 L CB -0.193 41.465 42.059 -0.669 0.000 0.927 75 L HN 0.491 nan 8.230 nan 0.000 0.447 76 K N -2.088 118.143 120.400 -0.282 0.000 2.437 76 K HA 0.059 4.387 4.320 0.014 0.000 0.198 76 K C -0.116 176.166 176.600 -0.530 0.000 1.024 76 K CA 0.316 56.384 56.287 -0.366 0.000 1.148 76 K CB 0.023 32.316 32.500 -0.345 0.000 0.860 76 K HN 0.322 nan 8.250 nan 0.000 0.515 77 H N 1.054 120.030 119.070 -0.157 0.000 2.901 77 H HA 0.176 4.740 4.556 0.014 0.000 0.227 77 H C 0.835 176.085 175.328 -0.130 0.000 1.390 77 H CA -0.326 55.641 56.048 -0.135 0.000 1.120 77 H CB 0.414 30.085 29.762 -0.151 0.000 2.131 77 H HN 0.063 nan 8.280 nan 0.000 0.549 78 L N 0.857 122.038 121.223 -0.070 0.000 2.129 78 L HA -0.244 4.105 4.340 0.014 0.000 0.212 78 L C 2.806 179.643 176.870 -0.055 0.000 1.087 78 L CA 1.474 56.259 54.840 -0.091 0.000 0.757 78 L CB -0.064 41.912 42.059 -0.138 0.000 0.896 78 L HN 0.344 nan 8.230 nan 0.000 0.434 79 Q N -0.406 119.373 119.800 -0.036 0.000 2.369 79 Q HA -0.167 4.182 4.340 0.014 0.000 0.206 79 Q C 0.063 176.052 176.000 -0.017 0.000 0.963 79 Q CA 1.406 57.196 55.803 -0.023 0.000 0.894 79 Q CB -0.242 28.485 28.738 -0.018 0.000 0.965 79 Q HN 0.370 nan 8.270 nan 0.000 0.475 80 D N 0.053 120.445 120.400 -0.013 0.000 2.656 80 D HA 0.197 4.846 4.640 0.014 0.000 0.303 80 D C 0.274 176.548 176.300 -0.044 0.000 1.199 80 D CA -0.281 53.696 54.000 -0.038 0.000 0.797 80 D CB 0.166 40.933 40.800 -0.056 0.000 1.170 80 D HN -0.063 nan 8.370 nan 0.000 0.509 81 L N 1.179 122.399 121.223 -0.006 0.000 2.046 81 L HA -0.038 4.311 4.340 0.014 0.000 0.208 81 L C 2.071 179.004 176.870 0.106 0.000 1.077 81 L CA 1.655 56.547 54.840 0.087 0.000 0.747 81 L CB -0.414 41.696 42.059 0.086 0.000 0.896 81 L HN 0.262 nan 8.230 nan 0.000 0.432 82 K N -1.134 119.256 120.400 -0.018 0.000 2.026 82 K HA -0.116 4.212 4.320 0.014 0.000 0.208 82 K C 2.070 178.638 176.600 -0.053 0.000 1.048 82 K CA 1.271 57.514 56.287 -0.073 0.000 0.929 82 K CB -0.672 31.673 32.500 -0.259 0.000 0.713 82 K HN 0.436 nan 8.250 nan 0.000 0.439 83 G N 0.832 109.579 108.800 -0.088 0.000 2.433 83 G HA2 -0.252 3.716 3.960 0.014 0.000 0.216 83 G HA3 -0.252 3.716 3.960 0.014 0.000 0.216 83 G C 1.493 176.293 174.900 -0.167 0.000 1.186 83 G CA 1.400 46.434 45.100 -0.110 0.000 0.779 83 G HN 0.209 nan 8.290 nan 0.000 0.543 84 T N 0.910 115.313 114.554 -0.252 0.000 2.653 84 T HA -0.153 4.206 4.350 0.014 0.000 0.268 84 T C 1.809 176.205 174.700 -0.507 0.000 1.035 84 T CA 1.315 63.141 62.100 -0.457 0.000 1.154 84 T CB -0.343 68.193 68.868 -0.554 0.000 0.862 84 T HN 0.263 nan 8.240 nan 0.000 0.441 85 F N 0.497 120.386 119.950 -0.102 0.000 2.693 85 F HA 0.469 5.006 4.527 0.016 0.000 0.303 85 F C 2.123 177.892 175.800 -0.053 0.000 1.097 85 F CA -0.371 57.581 58.000 -0.081 0.000 1.330 85 F CB -0.177 38.759 39.000 -0.107 0.000 1.067 85 F HN 0.098 nan 8.300 nan 0.000 0.565 86 A N 0.416 123.272 122.820 0.059 0.000 1.972 86 A HA -0.195 4.134 4.320 0.014 0.000 0.219 86 A C 2.210 179.835 177.584 0.069 0.000 1.169 86 A CA 1.542 53.617 52.037 0.064 0.000 0.635 86 A CB -0.332 18.685 19.000 0.029 0.000 0.810 86 A HN 0.314 nan 8.150 nan 0.000 0.446 87 K N -0.531 119.897 120.400 0.047 0.000 2.155 87 K HA 0.141 4.469 4.320 0.014 0.000 0.203 87 K C 1.717 178.375 176.600 0.097 0.000 1.052 87 K CA 0.838 57.156 56.287 0.052 0.000 0.948 87 K CB -0.206 32.308 32.500 0.024 0.000 0.728 87 K HN 0.436 nan 8.250 nan 0.000 0.448 88 L N 0.272 121.586 121.223 0.152 0.000 2.156 88 L HA -0.127 4.222 4.340 0.014 0.000 0.208 88 L C 2.523 179.563 176.870 0.282 0.000 1.095 88 L CA 0.697 55.692 54.840 0.258 0.000 0.770 88 L CB -0.363 41.892 42.059 0.326 0.000 0.914 88 L HN 0.204 nan 8.230 nan 0.000 0.439 89 S N 0.116 115.912 115.700 0.159 0.000 2.353 89 S HA -0.288 4.190 4.470 0.014 0.000 0.222 89 S C 1.941 176.631 174.600 0.150 0.000 1.035 89 S CA 1.999 60.270 58.200 0.118 0.000 1.025 89 S CB -0.115 63.152 63.200 0.111 0.000 0.902 89 S HN 0.501 nan 8.310 nan 0.000 0.440 90 E N 0.040 120.308 120.200 0.113 0.000 2.058 90 E HA -0.215 4.143 4.350 0.014 0.000 0.194 90 E C 2.183 178.819 176.600 0.060 0.000 0.997 90 E CA 1.592 58.039 56.400 0.079 0.000 0.801 90 E CB -0.402 29.331 29.700 0.055 0.000 0.746 90 E HN 0.500 nan 8.360 nan 0.000 0.450 91 L N 0.445 121.701 121.223 0.056 0.000 2.012 91 L HA -0.200 4.149 4.340 0.014 0.000 0.210 91 L C 2.068 178.900 176.870 -0.063 0.000 1.073 91 L CA 2.301 57.124 54.840 -0.028 0.000 0.748 91 L CB -0.547 41.470 42.059 -0.071 0.000 0.891 91 L HN 0.209 nan 8.230 nan 0.000 0.431 92 H N -2.075 117.028 119.070 0.054 0.000 2.403 92 H HA -0.044 4.521 4.556 0.014 0.000 0.298 92 H C 2.265 177.659 175.328 0.111 0.000 1.059 92 H CA 1.785 57.894 56.048 0.103 0.000 1.363 92 H CB -0.311 29.584 29.762 0.221 0.000 1.410 92 H HN 0.411 nan 8.280 nan 0.000 0.528 93 C N 0.213 119.662 119.300 0.248 0.000 2.518 93 C HA -0.058 4.410 4.460 0.014 0.000 0.279 93 C C 2.058 177.081 174.990 0.054 0.000 1.279 93 C CA 0.932 60.058 59.018 0.180 0.000 1.703 93 C CB -0.108 27.743 27.740 0.184 0.000 2.072 93 C HN 0.638 nan 8.230 nan 0.000 0.487 94 D N 0.474 120.870 120.400 -0.007 0.000 2.259 94 D HA -0.025 4.624 4.640 0.014 0.000 0.216 94 D C 2.159 178.295 176.300 -0.274 0.000 0.961 94 D CA 0.872 54.829 54.000 -0.071 0.000 0.878 94 D CB -0.385 40.415 40.800 -0.000 0.000 1.009 94 D HN 0.335 nan 8.370 nan 0.000 0.490 95 K N 0.566 120.837 120.400 -0.215 0.000 2.098 95 K HA 0.140 4.469 4.320 0.014 0.000 0.203 95 K C 2.226 178.614 176.600 -0.353 0.000 1.051 95 K CA 0.436 56.578 56.287 -0.241 0.000 0.957 95 K CB -0.224 32.200 32.500 -0.127 0.000 0.738 95 K HN 0.201 nan 8.250 nan 0.000 0.447 96 L N -0.582 120.480 121.223 -0.267 0.000 2.515 96 L HA 0.153 4.501 4.340 0.014 0.000 0.223 96 L C -0.278 176.627 176.870 0.058 0.000 1.079 96 L CA -0.018 54.760 54.840 -0.104 0.000 0.857 96 L CB -0.186 41.822 42.059 -0.085 0.000 1.050 96 L HN 0.286 nan 8.230 nan 0.000 0.476 97 H N -0.888 118.250 119.070 0.114 0.000 2.880 97 H HA -0.093 4.471 4.556 0.014 0.000 0.304 97 H C -0.361 175.041 175.328 0.124 0.000 1.259 97 H CA 0.091 56.209 56.048 0.117 0.000 1.153 97 H CB -2.049 27.782 29.762 0.115 0.000 1.395 97 H HN 0.009 nan 8.280 nan 0.000 0.420 98 V N 1.360 121.330 119.914 0.094 0.000 2.408 98 V HA 0.024 4.152 4.120 0.014 0.000 0.267 98 V C 1.057 177.030 176.094 -0.202 0.000 1.047 98 V CA -0.259 61.947 62.300 -0.157 0.000 0.937 98 V CB 1.254 32.864 31.823 -0.356 0.000 0.999 98 V HN 0.368 nan 8.190 nan 0.000 0.472 99 D N 7.044 127.373 120.400 -0.118 0.000 2.533 99 D HA 0.031 4.680 4.640 0.014 0.000 0.236 99 D C -1.467 174.542 176.300 -0.485 0.000 1.137 99 D CA -0.710 53.177 54.000 -0.189 0.000 0.867 99 D CB 1.288 42.034 40.800 -0.091 0.000 1.170 99 D HN 0.299 nan 8.370 nan 0.000 0.474 100 P HA -0.171 nan 4.420 nan 0.000 0.220 100 P C 0.862 177.954 177.300 -0.345 0.000 1.144 100 P CA 0.780 63.557 63.100 -0.538 0.000 0.800 100 P CB 0.196 31.844 31.700 -0.087 0.000 0.772 101 E N 0.445 120.513 120.200 -0.220 0.000 2.118 101 E HA -0.202 4.156 4.350 0.014 0.000 0.195 101 E C 1.448 177.975 176.600 -0.123 0.000 0.992 101 E CA 1.695 58.025 56.400 -0.116 0.000 0.804 101 E CB -1.142 28.509 29.700 -0.081 0.000 0.741 101 E HN 0.303 nan 8.360 nan 0.000 0.458 102 N N -0.895 117.686 118.700 -0.199 0.000 2.309 102 N HA -0.107 4.642 4.740 0.014 0.000 0.182 102 N C 1.167 176.638 175.510 -0.064 0.000 1.018 102 N CA 0.954 53.931 53.050 -0.122 0.000 0.876 102 N CB -0.193 38.238 38.487 -0.094 0.000 0.972 102 N HN 0.129 nan 8.380 nan 0.000 0.434 103 F N 1.159 121.082 119.950 -0.044 0.000 2.234 103 F HA 0.005 4.541 4.527 0.017 0.000 0.299 103 F C 2.132 177.901 175.800 -0.052 0.000 1.087 103 F CA 0.750 58.706 58.000 -0.074 0.000 1.340 103 F CB -0.446 38.492 39.000 -0.104 0.000 1.031 103 F HN -0.011 nan 8.300 nan 0.000 0.500 104 R N 0.009 120.588 120.500 0.132 0.000 2.115 104 R HA -0.023 4.325 4.340 0.014 0.000 0.226 104 R C 2.158 178.480 176.300 0.037 0.000 1.100 104 R CA 0.855 57.001 56.100 0.076 0.000 0.980 104 R CB -0.520 29.810 30.300 0.050 0.000 0.875 104 R HN 0.317 nan 8.270 nan 0.000 0.445 105 L N 0.299 121.512 121.223 -0.016 0.000 2.056 105 L HA -0.174 4.175 4.340 0.014 0.000 0.207 105 L C 2.330 179.229 176.870 0.047 0.000 1.078 105 L CA 0.686 55.487 54.840 -0.065 0.000 0.749 105 L CB -0.456 41.400 42.059 -0.339 0.000 0.901 105 L HN 0.143 nan 8.230 nan 0.000 0.433 106 L N 0.507 121.767 121.223 0.063 0.000 2.046 106 L HA -0.072 4.277 4.340 0.014 0.000 0.208 106 L C 2.413 179.297 176.870 0.022 0.000 1.077 106 L CA 2.083 56.963 54.840 0.067 0.000 0.747 106 L CB -1.236 40.878 42.059 0.092 0.000 0.896 106 L HN 0.162 nan 8.230 nan 0.000 0.432 107 G N -0.894 107.922 108.800 0.027 0.000 2.440 107 G HA2 -0.350 3.619 3.960 0.014 0.000 0.218 107 G HA3 -0.350 3.619 3.960 0.014 0.000 0.218 107 G C 1.453 176.372 174.900 0.032 0.000 1.154 107 G CA 1.121 46.225 45.100 0.007 0.000 0.767 107 G HN 0.588 nan 8.290 nan 0.000 0.552 108 N N -0.281 118.457 118.700 0.063 0.000 2.244 108 N HA -0.059 4.690 4.740 0.014 0.000 0.183 108 N C 2.205 177.754 175.510 0.065 0.000 1.016 108 N CA 0.860 53.960 53.050 0.084 0.000 0.866 108 N CB -0.107 38.444 38.487 0.107 0.000 0.980 108 N HN 0.165 nan 8.380 nan 0.000 0.430 109 M N 0.435 120.072 119.600 0.061 0.000 2.296 109 M HA -0.043 4.445 4.480 0.014 0.000 0.265 109 M C 2.021 178.305 176.300 -0.027 0.000 1.064 109 M CA 0.919 56.238 55.300 0.031 0.000 1.109 109 M CB -0.822 31.806 32.600 0.047 0.000 1.396 109 M HN 0.242 nan 8.290 nan 0.000 0.430 110 L N -0.274 120.919 121.223 -0.051 0.000 2.109 110 L HA -0.138 4.210 4.340 0.014 0.000 0.207 110 L C 2.300 179.096 176.870 -0.124 0.000 1.086 110 L CA 1.105 55.878 54.840 -0.112 0.000 0.760 110 L CB -0.307 41.631 42.059 -0.202 0.000 0.910 110 L HN 0.254 nan 8.230 nan 0.000 0.437 111 T N 0.145 114.664 114.554 -0.058 0.000 2.652 111 T HA -0.233 4.126 4.350 0.014 0.000 0.267 111 T C 1.834 176.405 174.700 -0.215 0.000 1.039 111 T CA 1.926 63.990 62.100 -0.059 0.000 1.153 111 T CB -0.293 68.673 68.868 0.163 0.000 0.863 111 T HN 0.232 nan 8.240 nan 0.000 0.428 112 I N 1.277 121.791 120.570 -0.093 0.000 2.163 112 I HA -0.244 3.934 4.170 0.014 0.000 0.243 112 I C 2.905 178.953 176.117 -0.116 0.000 1.085 112 I CA 1.269 62.513 61.300 -0.093 0.000 1.347 112 I CB -0.507 37.466 38.000 -0.045 0.000 1.044 112 I HN 0.211 nan 8.210 nan 0.000 0.408 113 A N 1.462 124.227 122.820 -0.091 0.000 1.883 113 A HA -0.203 4.126 4.320 0.014 0.000 0.217 113 A C 2.267 179.821 177.584 -0.049 0.000 1.186 113 A CA 2.006 54.039 52.037 -0.005 0.000 0.624 113 A CB -0.960 18.020 19.000 -0.034 0.000 0.822 113 A HN 0.546 nan 8.150 nan 0.000 0.444 114 I N -1.594 118.806 120.570 -0.284 0.000 2.286 114 I HA -0.144 4.034 4.170 0.014 0.000 0.248 114 I C 2.611 178.379 176.117 -0.581 0.000 1.115 114 I CA 1.291 62.337 61.300 -0.422 0.000 1.392 114 I CB -0.893 36.751 38.000 -0.593 0.000 1.065 114 I HN 0.242 nan 8.210 nan 0.000 0.418 115 A N 0.740 123.096 122.820 -0.774 0.000 1.930 115 A HA -0.236 4.093 4.320 0.014 0.000 0.217 115 A C 2.435 179.966 177.584 -0.089 0.000 1.175 115 A CA 1.572 53.375 52.037 -0.390 0.000 0.627 115 A CB -1.205 17.698 19.000 -0.162 0.000 0.815 115 A HN 0.612 nan 8.150 nan 0.000 0.443 116 H N -1.714 117.246 119.070 -0.183 0.000 2.363 116 H HA -0.094 4.472 4.556 0.016 0.000 0.301 116 H C 1.753 176.904 175.328 -0.295 0.000 1.074 116 H CA 1.480 57.410 56.048 -0.195 0.000 1.354 116 H CB -0.054 29.598 29.762 -0.183 0.000 1.397 116 H HN 0.640 nan 8.280 nan 0.000 0.516 117 H N -0.973 117.916 119.070 -0.301 0.000 2.482 117 H HA 0.023 4.588 4.556 0.014 0.000 0.286 117 H C 0.209 175.116 175.328 -0.703 0.000 1.017 117 H CA 0.612 56.351 56.048 -0.515 0.000 1.322 117 H CB 0.487 29.936 29.762 -0.521 0.000 1.426 117 H HN 0.498 nan 8.280 nan 0.000 0.546 118 H N -1.340 117.706 119.070 -0.040 0.000 2.471 118 H HA 0.177 4.741 4.556 0.014 0.000 0.234 118 H C -1.655 173.689 175.328 0.027 0.000 1.388 118 H CA -1.064 54.979 56.048 -0.009 0.000 1.198 118 H CB 0.673 30.444 29.762 0.014 0.000 1.714 118 H HN 0.189 nan 8.280 nan 0.000 0.536 119 P HA -0.259 nan 4.420 nan 0.000 0.218 119 P C 1.880 179.246 177.300 0.110 0.000 1.165 119 P CA 2.655 65.787 63.100 0.052 0.000 0.922 119 P CB 0.231 nan 31.700 nan 0.000 0.794 120 S N -0.822 114.935 115.700 0.094 0.000 2.414 120 S HA -0.077 4.402 4.470 0.014 0.000 0.227 120 S C 1.869 176.539 174.600 0.117 0.000 1.022 120 S CA 1.645 59.898 58.200 0.090 0.000 0.958 120 S CB -0.407 62.831 63.200 0.063 0.000 0.797 120 S HN 0.499 nan 8.310 nan 0.000 0.493 121 E N 0.379 120.676 120.200 0.163 0.000 2.435 121 E HA 0.203 4.561 4.350 0.014 0.000 0.195 121 E C -0.010 176.715 176.600 0.209 0.000 1.029 121 E CA 0.074 56.572 56.400 0.164 0.000 0.865 121 E CB -0.019 29.775 29.700 0.156 0.000 0.833 121 E HN 0.470 nan 8.360 nan 0.000 0.510 122 F N 2.313 122.308 119.950 0.076 0.000 2.509 122 F HA 0.152 4.687 4.527 0.013 0.000 0.344 122 F C 0.232 176.074 175.800 0.071 0.000 1.197 122 F CA -0.662 57.381 58.000 0.071 0.000 1.294 122 F CB -0.252 38.780 39.000 0.053 0.000 1.643 122 F HN -0.200 nan 8.300 nan 0.000 0.596 123 T N 1.259 115.756 114.554 -0.096 0.000 2.849 123 T HA 0.269 4.627 4.350 0.014 0.000 0.284 123 T C -1.581 173.030 174.700 -0.149 0.000 1.004 123 T CA -1.654 60.409 62.100 -0.061 0.000 1.021 123 T CB 1.170 70.019 68.868 -0.031 0.000 1.013 123 T HN 0.122 nan 8.240 nan 0.000 0.527 124 P HA -0.096 nan 4.420 nan 0.000 0.216 124 P C 1.528 178.774 177.300 -0.090 0.000 1.154 124 P CA 0.962 64.020 63.100 -0.070 0.000 0.865 124 P CB -0.306 31.382 31.700 -0.020 0.000 0.789 125 C N -1.640 117.618 119.300 -0.069 0.000 2.429 125 C HA -0.108 4.360 4.460 0.014 0.000 0.277 125 C C 2.749 177.693 174.990 -0.076 0.000 1.262 125 C CA 1.768 60.752 59.018 -0.056 0.000 1.733 125 C CB -1.846 25.875 27.740 -0.032 0.000 2.010 125 C HN 0.320 nan 8.230 nan 0.000 0.483 126 T N -0.089 114.391 114.554 -0.124 0.000 2.821 126 T HA -0.224 4.134 4.350 0.014 0.000 0.267 126 T C 1.863 176.463 174.700 -0.168 0.000 1.046 126 T CA 1.504 63.547 62.100 -0.096 0.000 1.139 126 T CB -0.362 68.457 68.868 -0.082 0.000 0.871 126 T HN 0.669 nan 8.240 nan 0.000 0.454 127 Q N 0.594 120.067 119.800 -0.544 0.000 2.124 127 Q HA -0.103 4.245 4.340 0.014 0.000 0.202 127 Q C 2.464 178.465 176.000 0.001 0.000 0.977 127 Q CA 1.427 56.974 55.803 -0.425 0.000 0.850 127 Q CB -0.266 28.259 28.738 -0.353 0.000 0.901 127 Q HN 0.540 nan 8.270 nan 0.000 0.429 128 A N 0.927 123.732 122.820 -0.026 0.000 1.877 128 A HA -0.144 4.185 4.320 0.014 0.000 0.216 128 A C 2.325 179.928 177.584 0.032 0.000 1.186 128 A CA 1.788 53.836 52.037 0.018 0.000 0.620 128 A CB -1.094 17.904 19.000 -0.003 0.000 0.822 128 A HN 0.566 nan 8.150 nan 0.000 0.443 129 A N -1.352 121.468 122.820 -0.000 0.000 1.908 129 A HA -0.081 4.247 4.320 0.014 0.000 0.218 129 A C 1.992 179.526 177.584 -0.083 0.000 1.181 129 A CA 1.624 53.617 52.037 -0.074 0.000 0.627 129 A CB -0.779 18.130 19.000 -0.152 0.000 0.818 129 A HN 0.495 nan 8.150 nan 0.000 0.445 130 F N -0.045 119.952 119.950 0.080 0.000 2.325 130 F HA -0.139 4.396 4.527 0.014 0.000 0.299 130 F C 2.770 178.669 175.800 0.165 0.000 1.090 130 F CA 1.381 59.489 58.000 0.179 0.000 1.392 130 F CB 0.031 39.231 39.000 0.332 0.000 1.053 130 F HN 0.222 nan 8.300 nan 0.000 0.521 131 Q N 0.666 120.628 119.800 0.271 0.000 2.079 131 Q HA -0.161 4.187 4.340 0.014 0.000 0.200 131 Q C 2.112 178.188 176.000 0.126 0.000 0.974 131 Q CA 1.271 57.187 55.803 0.189 0.000 0.840 131 Q CB -0.442 28.380 28.738 0.140 0.000 0.898 131 Q HN 0.446 nan 8.270 nan 0.000 0.430 132 K N 0.221 120.667 120.400 0.077 0.000 2.026 132 K HA -0.088 4.241 4.320 0.014 0.000 0.208 132 K C 2.271 178.891 176.600 0.034 0.000 1.048 132 K CA 1.375 57.685 56.287 0.039 0.000 0.929 132 K CB -0.230 32.271 32.500 0.002 0.000 0.713 132 K HN -0.011 nan 8.250 nan 0.000 0.439 133 V N 1.945 121.872 119.914 0.021 0.000 2.261 133 V HA -0.274 3.854 4.120 0.014 0.000 0.246 133 V C 2.777 178.944 176.094 0.121 0.000 1.047 133 V CA 2.458 64.761 62.300 0.005 0.000 1.015 133 V CB -1.135 30.646 31.823 -0.070 0.000 0.642 133 V HN 0.578 nan 8.190 nan 0.000 0.446 134 T N -0.629 114.073 114.554 0.247 0.000 2.759 134 T HA -0.207 4.152 4.350 0.014 0.000 0.269 134 T C 1.901 176.673 174.700 0.120 0.000 1.042 134 T CA 1.695 63.939 62.100 0.241 0.000 1.140 134 T CB -0.569 68.420 68.868 0.202 0.000 0.864 134 T HN 0.485 nan 8.240 nan 0.000 0.455 135 A N 1.779 124.656 122.820 0.096 0.000 1.933 135 A HA 0.256 4.584 4.320 0.014 0.000 0.218 135 A C 2.756 180.359 177.584 0.033 0.000 1.175 135 A CA 1.656 53.730 52.037 0.063 0.000 0.628 135 A CB -1.592 17.444 19.000 0.061 0.000 0.814 135 A HN 0.637 nan 8.150 nan 0.000 0.444 136 G N -0.701 108.110 108.800 0.018 0.000 2.418 136 G HA2 -0.083 3.885 3.960 0.014 0.000 0.217 136 G HA3 -0.083 3.885 3.960 0.014 0.000 0.217 136 G C 1.500 176.362 174.900 -0.064 0.000 1.158 136 G CA 1.192 46.283 45.100 -0.015 0.000 0.771 136 G HN 0.306 nan 8.290 nan 0.000 0.545 137 V N 1.474 121.336 119.914 -0.087 0.000 2.358 137 V HA -0.089 4.040 4.120 0.014 0.000 0.246 137 V C 3.324 179.232 176.094 -0.311 0.000 1.047 137 V CA 1.900 64.031 62.300 -0.282 0.000 1.035 137 V CB -0.768 30.917 31.823 -0.230 0.000 0.658 137 V HN 0.471 nan 8.190 nan 0.000 0.452 138 A N 0.475 123.212 122.820 -0.138 0.000 1.892 138 A HA -0.322 4.007 4.320 0.014 0.000 0.218 138 A C 2.032 179.603 177.584 -0.022 0.000 1.188 138 A CA 2.533 54.533 52.037 -0.061 0.000 0.631 138 A CB -0.972 18.079 19.000 0.085 0.000 0.822 138 A HN 0.708 nan 8.150 nan 0.000 0.447 139 N N -0.130 118.573 118.700 0.006 0.000 2.166 139 N HA -0.080 4.669 4.740 0.014 0.000 0.186 139 N C 1.902 177.434 175.510 0.037 0.000 1.019 139 N CA 0.908 53.988 53.050 0.050 0.000 0.856 139 N CB -0.222 38.295 38.487 0.050 0.000 0.993 139 N HN 0.536 nan 8.380 nan 0.000 0.426 140 A N 1.124 123.911 122.820 -0.055 0.000 1.968 140 A HA -0.001 4.328 4.320 0.014 0.000 0.217 140 A C 2.114 179.660 177.584 -0.064 0.000 1.169 140 A CA 0.715 52.723 52.037 -0.048 0.000 0.638 140 A CB -0.443 18.537 19.000 -0.033 0.000 0.812 140 A HN 0.158 nan 8.150 nan 0.000 0.446 141 L N -0.926 120.130 121.223 -0.277 0.000 2.141 141 L HA -0.114 4.234 4.340 0.014 0.000 0.209 141 L C 2.718 179.482 176.870 -0.178 0.000 1.094 141 L CA 0.904 55.463 54.840 -0.469 0.000 0.763 141 L CB -0.234 41.081 42.059 -1.240 0.000 0.908 141 L HN 0.424 nan 8.230 nan 0.000 0.437 142 A N -1.898 120.963 122.820 0.069 0.000 2.251 142 A HA -0.145 4.184 4.320 0.014 0.000 0.209 142 A C 1.788 179.482 177.584 0.184 0.000 1.187 142 A CA 0.363 52.573 52.037 0.288 0.000 0.823 142 A CB -0.650 18.534 19.000 0.307 0.000 0.846 142 A HN 0.385 nan 8.150 nan 0.000 0.486 143 H N 0.377 119.485 119.070 0.063 0.000 2.421 143 H HA 0.014 4.579 4.556 0.014 0.000 0.298 143 H C 0.949 176.311 175.328 0.057 0.000 1.087 143 H CA 1.455 57.534 56.048 0.051 0.000 1.330 143 H CB 0.168 29.950 29.762 0.034 0.000 1.388 143 H HN 0.172 nan 8.280 nan 0.000 0.526 144 K N 0.000 120.442 120.400 0.070 0.000 2.780 144 K HA 0.000 4.329 4.320 0.014 0.000 0.191 144 K CA 0.000 56.305 56.287 0.031 0.000 0.838 144 K CB 0.000 32.545 32.500 0.075 0.000 1.064 144 K HN 0.000 nan 8.250 nan 0.000 0.543