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 1yoh_1_A DATA FIRST_RESID 1 DATA SEQUENCE VLSEGEWQLV LHVWAKVEAD VAGHGQDILI RLFKSHPETL EKFDRFKHLK DATA SEQUENCE TEAEMKASED LKKHGVTVLT ALGAILKKKG HHEAELKPLA QSHATKHKIP DATA SEQUENCE IKYLEFISEA IIHVLHSRHP GDFGADAQGA MNKALELFRK DIAAKYKELG DATA SEQUENCE YQG 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 0.000 176.075 176.094 -0.032 0.000 1.182 1 V CA 0.000 62.312 62.300 0.021 0.000 1.235 1 V CB 0.000 31.849 31.823 0.043 0.000 1.184 2 L N 3.632 124.802 121.223 -0.090 0.000 2.350 2 L HA 0.755 5.096 4.340 0.002 0.000 0.275 2 L C 1.174 177.977 176.870 -0.112 0.000 1.099 2 L CA 0.876 55.531 54.840 -0.309 0.000 0.808 2 L CB 1.679 43.115 42.059 -1.037 0.000 1.149 2 L HN 1.132 nan 8.230 nan 0.000 0.442 3 S N 0.787 116.432 115.700 -0.092 0.000 2.634 3 S HA 0.158 4.629 4.470 0.002 0.000 0.261 3 S C 0.974 175.648 174.600 0.122 0.000 1.271 3 S CA -0.328 57.892 58.200 0.032 0.000 0.985 3 S CB 0.800 64.003 63.200 0.005 0.000 0.968 3 S HN 0.624 nan 8.310 nan 0.000 0.568 4 E N 1.164 121.464 120.200 0.168 0.000 2.110 4 E HA 0.009 4.360 4.350 0.002 0.000 0.193 4 E C 2.076 178.772 176.600 0.160 0.000 0.988 4 E CA 1.796 58.325 56.400 0.214 0.000 0.804 4 E CB -1.147 28.637 29.700 0.138 0.000 0.745 4 E HN 0.844 nan 8.360 nan 0.000 0.458 5 G N 0.136 108.985 108.800 0.081 0.000 2.422 5 G HA2 -0.281 3.680 3.960 0.002 0.000 0.218 5 G HA3 -0.281 3.680 3.960 0.002 0.000 0.218 5 G C 1.394 176.311 174.900 0.028 0.000 1.146 5 G CA 0.869 45.997 45.100 0.047 0.000 0.769 5 G HN 0.332 nan 8.290 nan 0.000 0.547 6 E N -0.554 119.629 120.200 -0.028 0.000 2.107 6 E HA -0.095 4.256 4.350 0.002 0.000 0.191 6 E C 2.161 178.706 176.600 -0.091 0.000 0.982 6 E CA 0.550 56.883 56.400 -0.112 0.000 0.809 6 E CB -0.179 29.378 29.700 -0.237 0.000 0.756 6 E HN 0.703 nan 8.360 nan 0.000 0.459 7 W N 1.455 122.775 121.300 0.034 0.000 2.402 7 W HA -0.155 4.509 4.660 0.008 0.000 0.286 7 W C 2.536 179.087 176.519 0.054 0.000 1.221 7 W CA 0.812 58.181 57.345 0.039 0.000 1.257 7 W CB 0.058 29.538 29.460 0.034 0.000 1.120 7 W HN 0.146 nan 8.180 nan 0.000 0.551 8 Q N 0.481 120.438 119.800 0.262 0.000 2.124 8 Q HA -0.199 4.142 4.340 0.002 0.000 0.202 8 Q C 2.049 178.161 176.000 0.187 0.000 0.977 8 Q CA 1.534 57.454 55.803 0.195 0.000 0.850 8 Q CB -0.365 28.449 28.738 0.126 0.000 0.901 8 Q HN 0.346 nan 8.270 nan 0.000 0.429 9 L N -0.584 120.720 121.223 0.135 0.000 2.093 9 L HA -0.157 4.184 4.340 0.002 0.000 0.208 9 L C 2.279 179.274 176.870 0.210 0.000 1.085 9 L CA 0.566 55.487 54.840 0.136 0.000 0.755 9 L CB -0.283 41.809 42.059 0.056 0.000 0.904 9 L HN 0.137 nan 8.230 nan 0.000 0.435 10 V N 0.009 120.043 119.914 0.199 0.000 2.307 10 V HA -0.249 3.872 4.120 0.002 0.000 0.245 10 V C 2.293 178.561 176.094 0.289 0.000 1.045 10 V CA 1.538 63.982 62.300 0.240 0.000 1.024 10 V CB -0.267 31.679 31.823 0.205 0.000 0.651 10 V HN 0.341 nan 8.190 nan 0.000 0.449 11 L N -0.712 120.681 121.223 0.283 0.000 2.156 11 L HA -0.126 4.215 4.340 0.002 0.000 0.208 11 L C 2.522 179.524 176.870 0.220 0.000 1.095 11 L CA 1.554 56.546 54.840 0.253 0.000 0.770 11 L CB -0.716 41.463 42.059 0.200 0.000 0.914 11 L HN 0.465 nan 8.230 nan 0.000 0.439 12 H N -0.447 118.706 119.070 0.139 0.000 2.321 12 H HA -0.169 4.387 4.556 0.002 0.000 0.300 12 H C 2.171 177.535 175.328 0.061 0.000 1.087 12 H CA 1.988 58.090 56.048 0.089 0.000 1.319 12 H CB 0.039 29.848 29.762 0.079 0.000 1.379 12 H HN 0.030 nan 8.280 nan 0.000 0.501 13 V N 0.399 120.389 119.914 0.126 0.000 2.548 13 V HA -0.163 3.958 4.120 0.002 0.000 0.249 13 V C 2.065 178.070 176.094 -0.149 0.000 1.055 13 V CA 1.652 63.932 62.300 -0.033 0.000 1.065 13 V CB -0.584 31.310 31.823 0.118 0.000 0.681 13 V HN 0.708 nan 8.190 nan 0.000 0.462 14 W N 0.424 121.637 121.300 -0.144 0.000 2.374 14 W HA -0.172 4.488 4.660 0.000 0.000 0.288 14 W C 2.246 178.643 176.519 -0.203 0.000 1.218 14 W CA 1.572 58.814 57.345 -0.171 0.000 1.245 14 W CB -0.219 29.192 29.460 -0.081 0.000 1.126 14 W HN 0.424 nan 8.180 nan 0.000 0.545 15 A N 0.875 123.636 122.820 -0.099 0.000 1.933 15 A HA -0.219 4.102 4.320 0.002 0.000 0.218 15 A C 1.985 179.396 177.584 -0.290 0.000 1.175 15 A CA 1.622 53.562 52.037 -0.162 0.000 0.628 15 A CB -0.598 18.322 19.000 -0.134 0.000 0.814 15 A HN 0.064 nan 8.150 nan 0.000 0.444 16 K N -0.149 120.027 120.400 -0.372 0.000 2.026 16 K HA -0.047 4.274 4.320 0.002 0.000 0.208 16 K C 1.945 178.268 176.600 -0.462 0.000 1.048 16 K CA 1.297 57.363 56.287 -0.368 0.000 0.929 16 K CB -1.236 30.954 32.500 -0.515 0.000 0.713 16 K HN 0.331 nan 8.250 nan 0.000 0.439 17 V N 2.165 121.589 119.914 -0.818 0.000 2.392 17 V HA -0.215 3.906 4.120 0.002 0.000 0.249 17 V C 1.954 177.516 176.094 -0.887 0.000 1.059 17 V CA 1.702 63.245 62.300 -1.262 0.000 1.051 17 V CB -0.515 30.274 31.823 -1.724 0.000 0.658 17 V HN 0.394 nan 8.190 nan 0.000 0.455 18 E N -0.014 119.781 120.200 -0.675 0.000 2.478 18 E HA -0.053 4.299 4.350 0.002 0.000 0.198 18 E C 2.108 178.581 176.600 -0.212 0.000 1.046 18 E CA 0.770 56.939 56.400 -0.385 0.000 0.870 18 E CB -0.157 29.391 29.700 -0.253 0.000 0.818 18 E HN 0.637 nan 8.360 nan 0.000 0.527 19 A N 1.248 123.956 122.820 -0.188 0.000 2.119 19 A HA -0.090 4.231 4.320 0.002 0.000 0.216 19 A C 0.882 178.445 177.584 -0.035 0.000 1.152 19 A CA 0.797 52.786 52.037 -0.081 0.000 0.708 19 A CB 0.380 19.353 19.000 -0.045 0.000 0.805 19 A HN 0.085 nan 8.150 nan 0.000 0.460 20 D N -1.354 119.034 120.400 -0.021 0.000 2.934 20 D HA 0.241 4.883 4.640 0.002 0.000 0.249 20 D C 0.654 177.005 176.300 0.085 0.000 1.293 20 D CA -0.194 53.836 54.000 0.051 0.000 0.812 20 D CB 0.157 41.016 40.800 0.097 0.000 1.439 20 D HN -0.125 nan 8.370 nan 0.000 0.555 21 V N 1.327 121.216 119.914 -0.041 0.000 2.343 21 V HA -0.171 3.950 4.120 0.002 0.000 0.247 21 V C 2.611 178.700 176.094 -0.007 0.000 1.051 21 V CA 2.239 64.493 62.300 -0.077 0.000 1.036 21 V CB -0.707 31.071 31.823 -0.075 0.000 0.654 21 V HN 0.539 nan 8.190 nan 0.000 0.451 22 A N 0.566 123.385 122.820 -0.001 0.000 1.930 22 A HA -0.040 4.281 4.320 0.002 0.000 0.217 22 A C 2.410 179.986 177.584 -0.014 0.000 1.175 22 A CA 1.832 53.866 52.037 -0.005 0.000 0.627 22 A CB -1.147 17.850 19.000 -0.006 0.000 0.815 22 A HN 0.525 nan 8.150 nan 0.000 0.443 23 G N -1.280 107.511 108.800 -0.014 0.000 2.402 23 G HA2 -0.192 3.769 3.960 0.002 0.000 0.216 23 G HA3 -0.192 3.769 3.960 0.002 0.000 0.216 23 G C 1.375 176.212 174.900 -0.105 0.000 1.162 23 G CA 1.234 46.288 45.100 -0.077 0.000 0.777 23 G HN 0.680 nan 8.290 nan 0.000 0.539 24 H N 0.146 119.150 119.070 -0.110 0.000 2.353 24 H HA 0.029 4.586 4.556 0.001 0.000 0.300 24 H C 2.846 178.109 175.328 -0.108 0.000 1.090 24 H CA 1.461 57.437 56.048 -0.121 0.000 1.327 24 H CB -0.303 29.355 29.762 -0.175 0.000 1.383 24 H HN 0.349 nan 8.280 nan 0.000 0.508 25 G N -0.025 108.791 108.800 0.028 0.000 2.418 25 G HA2 -0.349 3.612 3.960 0.002 0.000 0.217 25 G HA3 -0.349 3.612 3.960 0.002 0.000 0.217 25 G C 1.602 176.457 174.900 -0.074 0.000 1.158 25 G CA 0.951 46.037 45.100 -0.024 0.000 0.771 25 G HN 0.465 nan 8.290 nan 0.000 0.545 26 Q N 0.149 119.902 119.800 -0.079 0.000 2.050 26 Q HA -0.128 4.213 4.340 0.002 0.000 0.202 26 Q C 1.948 177.869 176.000 -0.132 0.000 0.980 26 Q CA 1.789 57.523 55.803 -0.116 0.000 0.840 26 Q CB -0.173 28.508 28.738 -0.095 0.000 0.898 26 Q HN 0.320 nan 8.270 nan 0.000 0.424 27 D N 0.386 120.719 120.400 -0.111 0.000 2.144 27 D HA -0.132 4.509 4.640 0.002 0.000 0.199 27 D C 1.870 178.112 176.300 -0.097 0.000 0.984 27 D CA 1.105 55.044 54.000 -0.103 0.000 0.834 27 D CB -0.088 40.649 40.800 -0.106 0.000 0.955 27 D HN 0.390 nan 8.370 nan 0.000 0.465 28 I N 0.346 120.863 120.570 -0.087 0.000 2.163 28 I HA -0.218 3.953 4.170 0.002 0.000 0.240 28 I C 2.418 178.417 176.117 -0.197 0.000 1.081 28 I CA 0.670 61.922 61.300 -0.080 0.000 1.353 28 I CB -0.136 37.849 38.000 -0.025 0.000 1.054 28 I HN -0.037 nan 8.210 nan 0.000 0.407 29 L N 0.323 121.367 121.223 -0.299 0.000 2.046 29 L HA -0.232 4.109 4.340 0.002 0.000 0.208 29 L C 2.529 178.936 176.870 -0.771 0.000 1.077 29 L CA 1.512 55.966 54.840 -0.642 0.000 0.747 29 L CB -0.473 41.204 42.059 -0.637 0.000 0.896 29 L HN 0.241 nan 8.230 nan 0.000 0.432 30 I N -0.400 119.934 120.570 -0.393 0.000 2.179 30 I HA -0.293 3.878 4.170 0.002 0.000 0.242 30 I C 2.813 178.823 176.117 -0.178 0.000 1.088 30 I CA 0.984 62.152 61.300 -0.221 0.000 1.357 30 I CB -0.268 37.657 38.000 -0.125 0.000 1.051 30 I HN 0.240 nan 8.210 nan 0.000 0.409 31 R N 1.583 121.982 120.500 -0.168 0.000 2.091 31 R HA -0.215 4.126 4.340 0.002 0.000 0.238 31 R C 2.101 178.323 176.300 -0.130 0.000 1.136 31 R CA 1.781 57.796 56.100 -0.140 0.000 0.959 31 R CB -1.078 29.160 30.300 -0.104 0.000 0.856 31 R HN 0.299 nan 8.270 nan 0.000 0.437 32 L N -0.268 120.856 121.223 -0.165 0.000 2.017 32 L HA -0.050 4.291 4.340 0.002 0.000 0.208 32 L C 1.869 178.758 176.870 0.033 0.000 1.073 32 L CA 1.802 56.599 54.840 -0.073 0.000 0.745 32 L CB -0.689 41.269 42.059 -0.169 0.000 0.894 32 L HN 0.150 nan 8.230 nan 0.000 0.432 33 F N -0.062 119.868 119.950 -0.033 0.000 2.234 33 F HA -0.097 4.431 4.527 0.002 0.000 0.299 33 F C 2.330 178.076 175.800 -0.090 0.000 1.087 33 F CA 0.827 58.796 58.000 -0.051 0.000 1.340 33 F CB -1.031 37.919 39.000 -0.082 0.000 1.031 33 F HN 0.089 nan 8.300 nan 0.000 0.500 34 K N -0.075 120.360 120.400 0.058 0.000 2.076 34 K HA 0.037 4.358 4.320 0.002 0.000 0.204 34 K C 2.198 178.708 176.600 -0.150 0.000 1.051 34 K CA 0.997 57.258 56.287 -0.043 0.000 0.949 34 K CB -0.898 31.562 32.500 -0.068 0.000 0.726 34 K HN 0.124 nan 8.250 nan 0.000 0.443 35 S N 0.299 115.853 115.700 -0.243 0.000 2.387 35 S HA -0.053 4.418 4.470 0.002 0.000 0.226 35 S C 0.456 174.513 174.600 -0.904 0.000 1.026 35 S CA 0.756 58.637 58.200 -0.531 0.000 0.972 35 S CB -0.070 62.793 63.200 -0.561 0.000 0.814 35 S HN 0.317 nan 8.310 nan 0.000 0.477 36 H N -0.257 118.692 119.070 -0.202 0.000 2.448 36 H HA 0.265 4.821 4.556 0.000 0.000 0.237 36 H C -2.372 172.899 175.328 -0.095 0.000 1.391 36 H CA -1.773 54.112 56.048 -0.272 0.000 1.477 36 H CB 0.907 30.343 29.762 -0.543 0.000 1.520 36 H HN 0.123 nan 8.280 nan 0.000 0.502 37 P HA -0.223 nan 4.420 nan 0.000 0.217 37 P C 1.804 179.132 177.300 0.046 0.000 1.148 37 P CA 1.280 64.392 63.100 0.019 0.000 0.828 37 P CB 0.423 32.116 31.700 -0.012 0.000 0.783 38 E N -0.034 120.197 120.200 0.050 0.000 2.209 38 E HA -0.200 4.151 4.350 0.002 0.000 0.196 38 E C 1.483 178.134 176.600 0.085 0.000 0.993 38 E CA 2.135 58.590 56.400 0.091 0.000 0.819 38 E CB -1.662 28.129 29.700 0.152 0.000 0.745 38 E HN 0.338 nan 8.360 nan 0.000 0.477 39 T N -0.423 114.141 114.554 0.016 0.000 2.867 39 T HA -0.114 4.237 4.350 0.002 0.000 0.268 39 T C 1.976 176.901 174.700 0.376 0.000 1.057 39 T CA 0.995 63.175 62.100 0.133 0.000 1.136 39 T CB -0.367 68.636 68.868 0.225 0.000 0.874 39 T HN 0.136 nan 8.240 nan 0.000 0.466 40 L N 1.440 122.765 121.223 0.170 0.000 2.141 40 L HA 0.151 4.492 4.340 0.002 0.000 0.209 40 L C 2.417 179.311 176.870 0.041 0.000 1.094 40 L CA 1.705 56.425 54.840 -0.199 0.000 0.763 40 L CB -0.956 40.818 42.059 -0.475 0.000 0.908 40 L HN 0.179 nan 8.230 nan 0.000 0.437 41 E N -0.466 119.787 120.200 0.088 0.000 2.265 41 E HA -0.170 4.181 4.350 0.002 0.000 0.196 41 E C 1.874 178.547 176.600 0.121 0.000 0.996 41 E CA 0.767 57.223 56.400 0.094 0.000 0.832 41 E CB -0.045 29.713 29.700 0.096 0.000 0.756 41 E HN 0.237 nan 8.360 nan 0.000 0.491 42 K N -0.506 119.994 120.400 0.167 0.000 2.365 42 K HA -0.008 4.313 4.320 0.002 0.000 0.199 42 K C -0.229 176.316 176.600 -0.093 0.000 1.045 42 K CA 0.279 56.592 56.287 0.043 0.000 0.962 42 K CB -0.051 32.466 32.500 0.028 0.000 0.759 42 K HN 0.121 nan 8.250 nan 0.000 0.469 43 F N 1.613 121.582 119.950 0.032 0.000 2.335 43 F HA 0.120 4.648 4.527 0.001 0.000 0.365 43 F C 1.189 176.924 175.800 -0.110 0.000 1.122 43 F CA -0.593 57.378 58.000 -0.047 0.000 1.151 43 F CB 0.971 40.006 39.000 0.058 0.000 1.282 43 F HN -0.146 nan 8.300 nan 0.000 0.513 44 D N 1.518 121.927 120.400 0.016 0.000 2.218 44 D HA -0.174 4.468 4.640 0.002 0.000 0.204 44 D C 2.314 178.586 176.300 -0.047 0.000 0.976 44 D CA 1.020 55.016 54.000 -0.008 0.000 0.853 44 D CB -0.009 40.773 40.800 -0.030 0.000 0.939 44 D HN 0.518 nan 8.370 nan 0.000 0.481 45 R N -0.377 120.008 120.500 -0.192 0.000 2.235 45 R HA -0.069 4.272 4.340 0.002 0.000 0.213 45 R C 0.726 176.787 176.300 -0.398 0.000 1.059 45 R CA 0.965 56.830 56.100 -0.393 0.000 0.997 45 R CB -0.086 29.838 30.300 -0.627 0.000 0.884 45 R HN 0.075 nan 8.270 nan 0.000 0.462 46 F N -0.039 119.956 119.950 0.075 0.000 2.746 46 F HA 0.391 4.920 4.527 0.002 0.000 0.320 46 F C 1.305 176.958 175.800 -0.245 0.000 1.097 46 F CA -0.839 57.085 58.000 -0.127 0.000 1.195 46 F CB 0.354 39.174 39.000 -0.300 0.000 1.056 46 F HN -0.182 nan 8.300 nan 0.000 0.562 47 K N 0.678 121.116 120.400 0.063 0.000 2.218 47 K HA -0.197 4.124 4.320 0.002 0.000 0.205 47 K C 1.845 178.444 176.600 -0.002 0.000 1.046 47 K CA 1.626 57.918 56.287 0.009 0.000 0.933 47 K CB -0.506 32.027 32.500 0.055 0.000 0.728 47 K HN 0.508 nan 8.250 nan 0.000 0.454 48 H N 0.055 119.130 119.070 0.008 0.000 2.547 48 H HA 0.064 4.622 4.556 0.002 0.000 0.272 48 H C 0.481 175.812 175.328 0.006 0.000 0.989 48 H CA 0.010 56.062 56.048 0.007 0.000 1.214 48 H CB -0.550 29.221 29.762 0.014 0.000 1.389 48 H HN 0.018 nan 8.280 nan 0.000 0.577 49 L N 2.117 123.034 121.223 -0.511 0.000 2.361 49 L HA 0.101 4.442 4.340 0.002 0.000 0.278 49 L C 1.097 177.869 176.870 -0.163 0.000 1.113 49 L CA -0.248 54.393 54.840 -0.331 0.000 0.849 49 L CB 1.020 42.872 42.059 -0.345 0.000 1.155 49 L HN 0.002 nan 8.230 nan 0.000 0.452 50 K N 1.015 121.363 120.400 -0.088 0.000 2.287 50 K HA 0.139 4.460 4.320 0.002 0.000 0.199 50 K C 0.800 177.374 176.600 -0.044 0.000 1.061 50 K CA 0.543 56.798 56.287 -0.053 0.000 0.976 50 K CB 0.580 33.065 32.500 -0.025 0.000 0.898 50 K HN 0.750 nan 8.250 nan 0.000 0.492 51 T N -2.000 112.531 114.554 -0.039 0.000 2.950 51 T HA 0.267 4.618 4.350 0.002 0.000 0.288 51 T C 1.080 175.760 174.700 -0.033 0.000 1.035 51 T CA -0.735 61.347 62.100 -0.031 0.000 1.028 51 T CB 2.601 71.456 68.868 -0.022 0.000 1.109 51 T HN 0.086 nan 8.240 nan 0.000 0.514 52 E N 0.479 120.661 120.200 -0.029 0.000 2.110 52 E HA -0.111 4.241 4.350 0.002 0.000 0.193 52 E C 2.234 178.815 176.600 -0.033 0.000 0.988 52 E CA 1.211 57.593 56.400 -0.031 0.000 0.804 52 E CB -0.536 29.144 29.700 -0.033 0.000 0.745 52 E HN 0.781 nan 8.360 nan 0.000 0.458 53 A N 1.077 123.881 122.820 -0.028 0.000 1.902 53 A HA -0.238 4.083 4.320 0.002 0.000 0.217 53 A C 1.932 179.503 177.584 -0.022 0.000 1.181 53 A CA 1.734 53.757 52.037 -0.024 0.000 0.623 53 A CB -0.533 18.456 19.000 -0.018 0.000 0.818 53 A HN 0.346 nan 8.150 nan 0.000 0.443 54 E N -0.712 119.475 120.200 -0.022 0.000 2.110 54 E HA -0.176 4.176 4.350 0.002 0.000 0.193 54 E C 2.090 178.668 176.600 -0.036 0.000 0.988 54 E CA 1.445 57.833 56.400 -0.020 0.000 0.804 54 E CB -0.258 29.428 29.700 -0.024 0.000 0.745 54 E HN 0.680 nan 8.360 nan 0.000 0.458 55 M N 0.363 119.933 119.600 -0.051 0.000 2.132 55 M HA -0.156 4.325 4.480 0.002 0.000 0.263 55 M C 2.165 178.426 176.300 -0.064 0.000 1.065 55 M CA 1.385 56.645 55.300 -0.067 0.000 1.122 55 M CB -0.143 32.429 32.600 -0.046 0.000 1.365 55 M HN -0.093 nan 8.290 nan 0.000 0.411 56 K N 0.279 120.649 120.400 -0.051 0.000 2.209 56 K HA -0.079 4.242 4.320 0.002 0.000 0.204 56 K C 1.877 178.456 176.600 -0.035 0.000 1.048 56 K CA 1.329 57.587 56.287 -0.049 0.000 0.940 56 K CB -0.117 32.357 32.500 -0.044 0.000 0.729 56 K HN 0.307 nan 8.250 nan 0.000 0.451 57 A N 0.447 123.255 122.820 -0.021 0.000 2.123 57 A HA 0.014 4.335 4.320 0.002 0.000 0.214 57 A C 1.038 178.628 177.584 0.011 0.000 1.152 57 A CA 0.121 52.155 52.037 -0.004 0.000 0.728 57 A CB 0.109 19.111 19.000 0.004 0.000 0.814 57 A HN 0.154 nan 8.150 nan 0.000 0.464 58 S N 0.124 115.829 115.700 0.009 0.000 2.465 58 S HA 0.140 4.611 4.470 0.002 0.000 0.280 58 S C 0.930 175.553 174.600 0.038 0.000 1.232 58 S CA 0.059 58.285 58.200 0.043 0.000 1.066 58 S CB 0.717 63.941 63.200 0.039 0.000 0.929 58 S HN 0.472 nan 8.310 nan 0.000 0.494 59 E N 3.792 124.029 120.200 0.063 0.000 2.216 59 E HA -0.054 4.298 4.350 0.002 0.000 0.192 59 E C 1.280 177.938 176.600 0.096 0.000 0.988 59 E CA 1.274 57.709 56.400 0.059 0.000 0.834 59 E CB -0.089 29.644 29.700 0.054 0.000 0.772 59 E HN 0.816 nan 8.360 nan 0.000 0.479 60 D N -0.823 119.668 120.400 0.152 0.000 2.144 60 D HA -0.140 4.502 4.640 0.002 0.000 0.200 60 D C 1.773 178.256 176.300 0.305 0.000 0.978 60 D CA 0.774 54.920 54.000 0.244 0.000 0.833 60 D CB -0.062 40.919 40.800 0.301 0.000 0.961 60 D HN 0.256 nan 8.370 nan 0.000 0.470 61 L N 0.993 122.297 121.223 0.135 0.000 2.046 61 L HA -0.073 4.268 4.340 0.002 0.000 0.208 61 L C 2.088 178.907 176.870 -0.084 0.000 1.077 61 L CA 1.841 56.525 54.840 -0.261 0.000 0.747 61 L CB -0.698 41.072 42.059 -0.482 0.000 0.896 61 L HN -0.072 nan 8.230 nan 0.000 0.432 62 K N -0.315 120.069 120.400 -0.027 0.000 2.097 62 K HA -0.274 4.047 4.320 0.002 0.000 0.206 62 K C 2.290 178.916 176.600 0.043 0.000 1.049 62 K CA 1.853 58.135 56.287 -0.010 0.000 0.933 62 K CB -0.145 32.351 32.500 -0.005 0.000 0.717 62 K HN 0.372 nan 8.250 nan 0.000 0.442 63 K N -0.511 119.948 120.400 0.099 0.000 2.057 63 K HA -0.229 4.092 4.320 0.002 0.000 0.206 63 K C 2.089 178.794 176.600 0.175 0.000 1.050 63 K CA 1.780 58.142 56.287 0.126 0.000 0.935 63 K CB -0.243 32.345 32.500 0.146 0.000 0.715 63 K HN 0.240 nan 8.250 nan 0.000 0.439 64 H N -0.319 118.842 119.070 0.152 0.000 2.423 64 H HA 0.070 4.627 4.556 0.002 0.000 0.297 64 H C 1.809 177.206 175.328 0.115 0.000 1.075 64 H CA 1.814 57.980 56.048 0.197 0.000 1.342 64 H CB -0.401 29.588 29.762 0.378 0.000 1.395 64 H HN 0.385 nan 8.280 nan 0.000 0.530 65 G N -0.210 108.600 108.800 0.016 0.000 2.440 65 G HA2 -0.241 3.720 3.960 0.002 0.000 0.218 65 G HA3 -0.241 3.720 3.960 0.002 0.000 0.218 65 G C 1.801 176.674 174.900 -0.045 0.000 1.154 65 G CA 1.218 46.285 45.100 -0.055 0.000 0.767 65 G HN 0.377 nan 8.290 nan 0.000 0.552 66 V N 0.784 120.691 119.914 -0.012 0.000 2.407 66 V HA -0.171 3.950 4.120 0.002 0.000 0.248 66 V C 3.124 179.216 176.094 -0.003 0.000 1.055 66 V CA 2.278 64.579 62.300 0.001 0.000 1.049 66 V CB -0.881 30.954 31.823 0.020 0.000 0.662 66 V HN 0.376 nan 8.190 nan 0.000 0.455 67 T N 0.021 114.558 114.554 -0.029 0.000 2.746 67 T HA -0.163 4.188 4.350 0.002 0.000 0.267 67 T C 1.943 176.604 174.700 -0.065 0.000 1.039 67 T CA 1.699 63.777 62.100 -0.037 0.000 1.142 67 T CB -0.182 68.668 68.868 -0.030 0.000 0.866 67 T HN 0.288 nan 8.240 nan 0.000 0.444 68 V N 1.378 121.203 119.914 -0.149 0.000 2.307 68 V HA -0.064 4.057 4.120 0.002 0.000 0.245 68 V C 2.453 178.555 176.094 0.014 0.000 1.045 68 V CA 1.402 63.659 62.300 -0.072 0.000 1.024 68 V CB -0.560 31.217 31.823 -0.078 0.000 0.651 68 V HN 0.445 nan 8.190 nan 0.000 0.449 69 L N -0.538 120.715 121.223 0.050 0.000 2.156 69 L HA -0.111 4.230 4.340 0.002 0.000 0.208 69 L C 2.567 179.569 176.870 0.220 0.000 1.095 69 L CA 1.504 56.449 54.840 0.176 0.000 0.770 69 L CB -0.889 41.247 42.059 0.129 0.000 0.914 69 L HN 0.358 nan 8.230 nan 0.000 0.439 70 T N 0.066 114.689 114.554 0.115 0.000 2.821 70 T HA -0.110 4.241 4.350 0.002 0.000 0.267 70 T C 2.022 176.763 174.700 0.068 0.000 1.046 70 T CA 1.295 63.459 62.100 0.106 0.000 1.139 70 T CB -0.053 68.854 68.868 0.065 0.000 0.871 70 T HN 0.430 nan 8.240 nan 0.000 0.454 71 A N 1.176 124.020 122.820 0.039 0.000 1.873 71 A HA 0.043 4.364 4.320 0.002 0.000 0.215 71 A C 2.209 179.760 177.584 -0.055 0.000 1.186 71 A CA 1.088 53.131 52.037 0.011 0.000 0.616 71 A CB -0.806 18.212 19.000 0.030 0.000 0.823 71 A HN 0.393 nan 8.150 nan 0.000 0.442 72 L N 0.250 121.416 121.223 -0.096 0.000 2.046 72 L HA -0.043 4.298 4.340 0.002 0.000 0.208 72 L C 2.412 179.031 176.870 -0.417 0.000 1.077 72 L CA 2.260 56.926 54.840 -0.290 0.000 0.747 72 L CB -1.027 40.846 42.059 -0.310 0.000 0.896 72 L HN 0.320 nan 8.230 nan 0.000 0.432 73 G N -1.202 107.435 108.800 -0.271 0.000 2.418 73 G HA2 -0.267 3.694 3.960 0.002 0.000 0.217 73 G HA3 -0.267 3.694 3.960 0.002 0.000 0.217 73 G C 1.610 176.359 174.900 -0.251 0.000 1.158 73 G CA 0.782 45.643 45.100 -0.398 0.000 0.771 73 G HN 0.623 nan 8.290 nan 0.000 0.545 74 A N 0.485 123.242 122.820 -0.105 0.000 1.972 74 A HA 0.058 4.380 4.320 0.002 0.000 0.219 74 A C 2.385 179.916 177.584 -0.088 0.000 1.169 74 A CA 1.248 53.245 52.037 -0.066 0.000 0.635 74 A CB -0.289 18.700 19.000 -0.019 0.000 0.810 74 A HN 0.404 nan 8.150 nan 0.000 0.446 75 I N -0.476 120.024 120.570 -0.117 0.000 2.193 75 I HA -0.218 3.953 4.170 0.002 0.000 0.240 75 I C 2.333 178.393 176.117 -0.095 0.000 1.084 75 I CA 1.008 62.268 61.300 -0.067 0.000 1.365 75 I CB -0.346 37.597 38.000 -0.095 0.000 1.064 75 I HN 0.267 nan 8.210 nan 0.000 0.410 76 L N 0.554 121.634 121.223 -0.239 0.000 2.081 76 L HA -0.247 4.094 4.340 0.002 0.000 0.212 76 L C 2.262 178.995 176.870 -0.228 0.000 1.080 76 L CA 1.570 56.287 54.840 -0.205 0.000 0.754 76 L CB -0.646 41.153 42.059 -0.433 0.000 0.893 76 L HN 0.225 nan 8.230 nan 0.000 0.433 77 K N -0.365 119.901 120.400 -0.223 0.000 2.504 77 K HA -0.082 4.239 4.320 0.002 0.000 0.195 77 K C 1.612 178.081 176.600 -0.218 0.000 1.036 77 K CA 0.414 56.590 56.287 -0.184 0.000 0.984 77 K CB 0.123 32.557 32.500 -0.111 0.000 0.788 77 K HN 0.088 nan 8.250 nan 0.000 0.488 78 K N 0.852 121.123 120.400 -0.215 0.000 2.426 78 K HA 0.044 4.365 4.320 0.002 0.000 0.193 78 K C -0.204 176.198 176.600 -0.330 0.000 1.028 78 K CA 0.244 56.417 56.287 -0.189 0.000 1.047 78 K CB 0.270 32.741 32.500 -0.049 0.000 0.821 78 K HN 0.045 nan 8.250 nan 0.000 0.513 79 K N 0.314 120.296 120.400 -0.697 0.000 3.490 79 K HA -0.267 4.054 4.320 0.002 0.000 0.273 79 K C 0.701 176.844 176.600 -0.762 0.000 0.916 79 K CA 0.329 55.685 56.287 -1.550 0.000 0.718 79 K CB -1.877 29.820 32.500 -1.338 0.000 1.477 79 K HN 0.496 nan 8.250 nan 0.000 0.452 80 G N -0.300 108.297 108.800 -0.339 0.000 2.268 80 G HA2 -0.328 3.633 3.960 0.002 0.000 0.240 80 G HA3 -0.328 3.633 3.960 0.002 0.000 0.240 80 G C -0.091 174.419 174.900 -0.649 0.000 1.010 80 G CA 0.408 45.356 45.100 -0.253 0.000 0.618 80 G HN 0.586 nan 8.290 nan 0.000 0.516 81 H N 1.322 120.152 119.070 -0.400 0.000 2.640 81 H HA 0.439 4.997 4.556 0.003 0.000 0.220 81 H C 1.291 176.498 175.328 -0.201 0.000 1.852 81 H CA 0.408 56.281 56.048 -0.291 0.000 1.275 81 H CB -0.589 29.064 29.762 -0.182 0.000 1.675 81 H HN 0.772 nan 8.280 nan 0.000 0.523 82 H N 0.034 119.132 119.070 0.046 0.000 2.486 82 H HA 0.090 4.646 4.556 0.001 0.000 0.284 82 H C 0.701 176.050 175.328 0.035 0.000 1.103 82 H CA -0.159 55.910 56.048 0.035 0.000 1.089 82 H CB 0.572 30.359 29.762 0.042 0.000 1.603 82 H HN 0.472 nan 8.280 nan 0.000 0.557 83 E N 1.720 122.025 120.200 0.175 0.000 2.070 83 E HA -0.225 4.126 4.350 0.002 0.000 0.197 83 E C 2.017 178.680 176.600 0.104 0.000 1.004 83 E CA 1.384 57.868 56.400 0.140 0.000 0.805 83 E CB -0.455 29.286 29.700 0.068 0.000 0.744 83 E HN 0.498 nan 8.360 nan 0.000 0.451 84 A N 1.174 124.042 122.820 0.081 0.000 2.015 84 A HA -0.164 4.158 4.320 0.002 0.000 0.219 84 A C 1.913 179.535 177.584 0.063 0.000 1.163 84 A CA 1.628 53.700 52.037 0.059 0.000 0.646 84 A CB -0.280 18.746 19.000 0.044 0.000 0.806 84 A HN 0.212 nan 8.150 nan 0.000 0.448 85 E N -0.651 119.597 120.200 0.080 0.000 2.086 85 E HA 0.052 4.403 4.350 0.002 0.000 0.190 85 E C 1.818 178.456 176.600 0.064 0.000 0.975 85 E CA 0.534 56.976 56.400 0.069 0.000 0.813 85 E CB -0.297 29.445 29.700 0.070 0.000 0.768 85 E HN 0.494 nan 8.360 nan 0.000 0.457 86 L N 0.950 122.214 121.223 0.068 0.000 2.141 86 L HA -0.101 4.240 4.340 0.002 0.000 0.209 86 L C 2.207 179.090 176.870 0.022 0.000 1.094 86 L CA 1.311 56.164 54.840 0.021 0.000 0.763 86 L CB -0.050 41.989 42.059 -0.033 0.000 0.908 86 L HN 0.004 nan 8.230 nan 0.000 0.437 87 K N -0.104 120.320 120.400 0.041 0.000 2.032 87 K HA -0.170 4.151 4.320 0.002 0.000 0.209 87 K C -0.502 176.116 176.600 0.030 0.000 1.048 87 K CA 1.836 58.142 56.287 0.033 0.000 0.927 87 K CB -1.044 31.476 32.500 0.035 0.000 0.712 87 K HN 0.289 nan 8.250 nan 0.000 0.441 88 P HA -0.109 nan 4.420 nan 0.000 0.219 88 P C 1.515 178.860 177.300 0.075 0.000 1.150 88 P CA 0.802 63.931 63.100 0.048 0.000 0.814 88 P CB 0.023 31.756 31.700 0.056 0.000 0.787 89 L N -0.709 120.560 121.223 0.078 0.000 2.027 89 L HA -0.133 4.209 4.340 0.002 0.000 0.206 89 L C 2.160 179.093 176.870 0.104 0.000 1.074 89 L CA 1.829 56.725 54.840 0.093 0.000 0.745 89 L CB -0.773 41.304 42.059 0.031 0.000 0.898 89 L HN -0.061 nan 8.230 nan 0.000 0.433 90 A N -0.639 122.215 122.820 0.057 0.000 1.930 90 A HA -0.249 4.072 4.320 0.002 0.000 0.217 90 A C 2.088 179.665 177.584 -0.011 0.000 1.175 90 A CA 1.634 53.735 52.037 0.107 0.000 0.627 90 A CB -0.504 18.556 19.000 0.101 0.000 0.815 90 A HN 0.632 nan 8.150 nan 0.000 0.443 91 Q N 0.073 119.851 119.800 -0.038 0.000 2.050 91 Q HA -0.166 4.175 4.340 0.002 0.000 0.202 91 Q C 2.540 178.436 176.000 -0.174 0.000 0.980 91 Q CA 2.117 57.845 55.803 -0.124 0.000 0.840 91 Q CB -0.297 28.400 28.738 -0.068 0.000 0.898 91 Q HN 0.857 nan 8.270 nan 0.000 0.424 92 S N -0.150 115.518 115.700 -0.054 0.000 2.368 92 S HA -0.171 4.300 4.470 0.002 0.000 0.224 92 S C 1.593 176.034 174.600 -0.264 0.000 1.029 92 S CA 1.219 59.322 58.200 -0.163 0.000 0.988 92 S CB -0.414 62.797 63.200 0.018 0.000 0.838 92 S HN 0.395 nan 8.310 nan 0.000 0.462 93 H N 1.720 120.743 119.070 -0.078 0.000 2.462 93 H HA 0.413 4.971 4.556 0.002 0.000 0.292 93 H C 2.380 177.568 175.328 -0.234 0.000 1.049 93 H CA 1.028 57.090 56.048 0.023 0.000 1.334 93 H CB -0.520 29.369 29.762 0.211 0.000 1.404 93 H HN 0.592 nan 8.280 nan 0.000 0.544 94 A N -0.149 122.357 122.820 -0.524 0.000 1.878 94 A HA -0.103 4.218 4.320 0.002 0.000 0.213 94 A C 2.436 179.291 177.584 -1.215 0.000 1.192 94 A CA 1.805 53.118 52.037 -1.205 0.000 0.619 94 A CB -0.723 17.191 19.000 -1.812 0.000 0.837 94 A HN 0.529 nan 8.150 nan 0.000 0.446 95 T N -2.953 111.064 114.554 -0.896 0.000 3.031 95 T HA 0.089 4.440 4.350 0.002 0.000 0.254 95 T C 1.787 176.268 174.700 -0.366 0.000 1.060 95 T CA 1.417 63.142 62.100 -0.625 0.000 1.135 95 T CB 0.044 68.698 68.868 -0.357 0.000 0.896 95 T HN 0.368 nan 8.240 nan 0.000 0.472 96 K N -0.118 120.015 120.400 -0.445 0.000 2.172 96 K HA 0.094 4.415 4.320 0.002 0.000 0.203 96 K C 2.208 178.547 176.600 -0.436 0.000 1.040 96 K CA 0.515 56.529 56.287 -0.454 0.000 0.974 96 K CB 0.066 32.208 32.500 -0.598 0.000 0.857 96 K HN 0.328 nan 8.250 nan 0.000 0.464 97 H N 1.686 120.614 119.070 -0.237 0.000 2.544 97 H HA 0.155 4.712 4.556 0.002 0.000 0.269 97 H C -0.259 174.960 175.328 -0.182 0.000 0.970 97 H CA 0.647 56.547 56.048 -0.247 0.000 1.219 97 H CB 0.194 29.716 29.762 -0.401 0.000 1.421 97 H HN 0.147 nan 8.280 nan 0.000 0.555 98 K N 0.773 121.095 120.400 -0.131 0.000 3.419 98 K HA -0.140 4.181 4.320 0.002 0.000 0.272 98 K C -0.716 175.863 176.600 -0.036 0.000 0.973 98 K CA 0.292 56.526 56.287 -0.088 0.000 0.749 98 K CB -1.754 30.730 32.500 -0.025 0.000 1.403 98 K HN 0.184 nan 8.250 nan 0.000 0.456 99 I N 2.386 122.966 120.570 0.016 0.000 2.297 99 I HA 0.206 4.377 4.170 0.002 0.000 0.291 99 I C -1.384 174.755 176.117 0.037 0.000 1.033 99 I CA -2.747 58.582 61.300 0.049 0.000 1.253 99 I CB 0.435 38.579 38.000 0.240 0.000 1.396 99 I HN 0.065 nan 8.210 nan 0.000 0.476 100 P HA 0.146 nan 4.420 nan 0.000 0.272 100 P C 1.162 178.353 177.300 -0.182 0.000 1.223 100 P CA -0.393 62.597 63.100 -0.184 0.000 0.784 100 P CB 1.482 32.955 31.700 -0.378 0.000 0.923 101 I N 1.153 121.594 120.570 -0.214 0.000 2.315 101 I HA -0.239 3.932 4.170 0.002 0.000 0.251 101 I C 2.230 178.202 176.117 -0.241 0.000 1.125 101 I CA 1.760 62.863 61.300 -0.328 0.000 1.392 101 I CB -1.404 36.371 38.000 -0.375 0.000 1.065 101 I HN 0.453 nan 8.210 nan 0.000 0.424 102 K N 0.859 121.114 120.400 -0.241 0.000 2.113 102 K HA -0.222 4.100 4.320 0.002 0.000 0.208 102 K C 2.076 178.351 176.600 -0.541 0.000 1.047 102 K CA 1.586 57.657 56.287 -0.358 0.000 0.928 102 K CB -0.392 31.928 32.500 -0.300 0.000 0.716 102 K HN 0.172 nan 8.250 nan 0.000 0.446 103 Y N 0.549 120.573 120.300 -0.460 0.000 2.293 103 Y HA -0.065 4.485 4.550 0.000 0.000 0.291 103 Y C 1.843 177.680 175.900 -0.106 0.000 1.137 103 Y CA 0.721 58.671 58.100 -0.250 0.000 1.202 103 Y CB -0.546 37.956 38.460 0.071 0.000 0.990 103 Y HN 0.005 nan 8.280 nan 0.000 0.537 104 L N -0.401 120.853 121.223 0.053 0.000 2.201 104 L HA -0.166 4.175 4.340 0.002 0.000 0.212 104 L C 2.402 179.303 176.870 0.050 0.000 1.105 104 L CA 1.427 56.315 54.840 0.080 0.000 0.775 104 L CB -0.452 41.605 42.059 -0.003 0.000 0.913 104 L HN 0.185 nan 8.230 nan 0.000 0.440 105 E N 0.365 120.512 120.200 -0.087 0.000 2.047 105 E HA -0.194 4.157 4.350 0.002 0.000 0.191 105 E C 2.216 178.850 176.600 0.056 0.000 0.987 105 E CA 1.114 57.478 56.400 -0.059 0.000 0.799 105 E CB 0.025 29.619 29.700 -0.176 0.000 0.752 105 E HN 0.305 nan 8.360 nan 0.000 0.449 106 F N 1.105 121.041 119.950 -0.024 0.000 2.126 106 F HA -0.170 4.356 4.527 -0.002 0.000 0.299 106 F C 2.400 178.215 175.800 0.024 0.000 1.096 106 F CA 0.802 58.727 58.000 -0.124 0.000 1.255 106 F CB -0.819 37.949 39.000 -0.386 0.000 0.997 106 F HN 0.134 nan 8.300 nan 0.000 0.479 107 I N -0.953 119.771 120.570 0.256 0.000 2.546 107 I HA -0.245 3.926 4.170 0.002 0.000 0.255 107 I C 2.223 178.435 176.117 0.160 0.000 1.163 107 I CA 0.842 62.258 61.300 0.194 0.000 1.457 107 I CB -0.209 37.908 38.000 0.194 0.000 1.092 107 I HN -0.008 nan 8.210 nan 0.000 0.434 108 S N 0.606 116.402 115.700 0.160 0.000 2.368 108 S HA -0.222 4.250 4.470 0.002 0.000 0.225 108 S C 1.745 176.439 174.600 0.157 0.000 1.030 108 S CA 1.517 59.801 58.200 0.140 0.000 0.999 108 S CB -0.276 63.005 63.200 0.134 0.000 0.844 108 S HN 0.528 nan 8.310 nan 0.000 0.459 109 E N 1.097 121.405 120.200 0.180 0.000 2.077 109 E HA -0.105 4.247 4.350 0.002 0.000 0.193 109 E C 2.363 179.083 176.600 0.200 0.000 0.989 109 E CA 0.984 57.501 56.400 0.194 0.000 0.800 109 E CB -0.244 29.589 29.700 0.222 0.000 0.746 109 E HN 0.511 nan 8.360 nan 0.000 0.452 110 A N 1.096 124.023 122.820 0.178 0.000 1.902 110 A HA -0.172 4.150 4.320 0.002 0.000 0.217 110 A C 2.148 179.826 177.584 0.157 0.000 1.181 110 A CA 1.050 53.175 52.037 0.147 0.000 0.623 110 A CB -0.536 18.515 19.000 0.085 0.000 0.818 110 A HN 0.139 nan 8.150 nan 0.000 0.443 111 I N -0.562 120.090 120.570 0.138 0.000 2.179 111 I HA -0.250 3.921 4.170 0.002 0.000 0.242 111 I C 2.292 178.483 176.117 0.124 0.000 1.088 111 I CA 1.338 62.712 61.300 0.123 0.000 1.357 111 I CB -0.300 37.776 38.000 0.126 0.000 1.051 111 I HN 0.286 nan 8.210 nan 0.000 0.409 112 I N 0.003 120.679 120.570 0.177 0.000 2.226 112 I HA -0.346 3.825 4.170 0.002 0.000 0.245 112 I C 2.637 178.887 176.117 0.221 0.000 1.100 112 I CA 1.529 62.973 61.300 0.239 0.000 1.374 112 I CB -0.484 37.687 38.000 0.285 0.000 1.057 112 I HN 0.279 nan 8.210 nan 0.000 0.413 113 H N 0.437 119.595 119.070 0.147 0.000 2.319 113 H HA -0.157 4.399 4.556 0.000 0.000 0.299 113 H C 2.147 177.541 175.328 0.109 0.000 1.092 113 H CA 2.196 58.326 56.048 0.137 0.000 1.302 113 H CB -0.101 29.712 29.762 0.084 0.000 1.373 113 H HN 0.051 nan 8.280 nan 0.000 0.497 114 V N 0.732 120.702 119.914 0.094 0.000 2.295 114 V HA -0.244 3.877 4.120 0.002 0.000 0.246 114 V C 2.683 178.737 176.094 -0.066 0.000 1.049 114 V CA 1.809 64.115 62.300 0.011 0.000 1.024 114 V CB -0.638 31.214 31.823 0.048 0.000 0.648 114 V HN 0.427 nan 8.190 nan 0.000 0.447 115 L N -0.395 120.762 121.223 -0.110 0.000 2.127 115 L HA -0.229 4.112 4.340 0.002 0.000 0.211 115 L C 2.573 179.280 176.870 -0.271 0.000 1.089 115 L CA 2.034 56.694 54.840 -0.300 0.000 0.757 115 L CB -0.831 40.654 42.059 -0.957 0.000 0.899 115 L HN 0.471 nan 8.230 nan 0.000 0.434 116 H N -0.373 118.604 119.070 -0.156 0.000 2.395 116 H HA -0.084 4.476 4.556 0.006 0.000 0.299 116 H C 2.405 177.704 175.328 -0.047 0.000 1.070 116 H CA 1.642 57.740 56.048 0.083 0.000 1.356 116 H CB 0.202 30.036 29.762 0.120 0.000 1.401 116 H HN 0.092 nan 8.280 nan 0.000 0.524 117 S N -0.105 115.437 115.700 -0.264 0.000 2.383 117 S HA -0.037 4.434 4.470 0.002 0.000 0.227 117 S C 1.931 176.353 174.600 -0.296 0.000 1.026 117 S CA 1.106 59.141 58.200 -0.276 0.000 0.981 117 S CB 0.017 63.095 63.200 -0.203 0.000 0.818 117 S HN 0.468 nan 8.310 nan 0.000 0.472 118 R N -0.036 120.264 120.500 -0.334 0.000 2.254 118 R HA 0.154 4.495 4.340 0.002 0.000 0.195 118 R C -0.008 175.821 176.300 -0.786 0.000 0.957 118 R CA 0.564 56.320 56.100 -0.573 0.000 1.024 118 R CB 0.211 30.082 30.300 -0.716 0.000 0.952 118 R HN 0.452 nan 8.270 nan 0.000 0.484 119 H N -0.200 118.793 119.070 -0.129 0.000 2.712 119 H HA 0.152 4.709 4.556 0.001 0.000 0.226 119 H C -2.037 173.294 175.328 0.005 0.000 1.422 119 H CA -1.474 54.542 56.048 -0.053 0.000 1.270 119 H CB 1.121 30.862 29.762 -0.034 0.000 1.891 119 H HN 0.009 nan 8.280 nan 0.000 0.518 120 P HA -0.180 nan 4.420 nan 0.000 0.216 120 P C 1.755 179.113 177.300 0.097 0.000 1.157 120 P CA 1.727 64.823 63.100 -0.006 0.000 0.880 120 P CB -0.031 31.616 31.700 -0.088 0.000 0.791 121 G N -0.826 108.029 108.800 0.090 0.000 2.484 121 G HA2 -0.152 3.809 3.960 0.002 0.000 0.218 121 G HA3 -0.152 3.809 3.960 0.002 0.000 0.218 121 G C 1.256 176.241 174.900 0.141 0.000 1.130 121 G CA 0.484 45.642 45.100 0.097 0.000 0.784 121 G HN 0.218 nan 8.290 nan 0.000 0.543 122 D N -1.052 119.472 120.400 0.207 0.000 2.369 122 D HA 0.133 4.774 4.640 0.002 0.000 0.211 122 D C -0.398 176.110 176.300 0.346 0.000 1.077 122 D CA -0.269 53.884 54.000 0.255 0.000 0.842 122 D CB 0.418 41.370 40.800 0.252 0.000 0.947 122 D HN 0.210 nan 8.370 nan 0.000 0.509 123 F N 0.992 121.006 119.950 0.106 0.000 2.679 123 F HA 0.383 4.913 4.527 0.004 0.000 0.354 123 F C 0.873 176.749 175.800 0.126 0.000 1.423 123 F CA -0.779 57.291 58.000 0.116 0.000 1.141 123 F CB 0.456 39.540 39.000 0.140 0.000 1.168 123 F HN -0.260 nan 8.300 nan 0.000 0.530 124 G N 0.334 109.140 108.800 0.011 0.000 2.611 124 G HA2 0.343 4.305 3.960 0.002 0.000 0.273 124 G HA3 0.343 4.305 3.960 0.002 0.000 0.273 124 G C 1.129 175.926 174.900 -0.172 0.000 1.305 124 G CA 0.008 45.089 45.100 -0.032 0.000 1.010 124 G HN 0.477 nan 8.290 nan 0.000 0.509 125 A N -0.161 122.588 122.820 -0.119 0.000 1.948 125 A HA -0.146 4.175 4.320 0.002 0.000 0.220 125 A C 2.064 179.549 177.584 -0.166 0.000 1.177 125 A CA 2.435 54.385 52.037 -0.144 0.000 0.636 125 A CB -0.569 18.380 19.000 -0.085 0.000 0.815 125 A HN 0.732 nan 8.150 nan 0.000 0.449 126 D N 0.269 120.590 120.400 -0.131 0.000 2.117 126 D HA -0.019 4.623 4.640 0.002 0.000 0.198 126 D C 1.871 178.082 176.300 -0.148 0.000 0.982 126 D CA 1.495 55.427 54.000 -0.114 0.000 0.828 126 D CB -0.751 40.003 40.800 -0.075 0.000 0.967 126 D HN 0.396 nan 8.370 nan 0.000 0.464 127 A N 0.543 123.246 122.820 -0.196 0.000 1.929 127 A HA -0.179 4.143 4.320 0.002 0.000 0.216 127 A C 2.322 179.648 177.584 -0.431 0.000 1.176 127 A CA 1.561 53.471 52.037 -0.210 0.000 0.628 127 A CB -0.817 18.114 19.000 -0.115 0.000 0.816 127 A HN 0.323 nan 8.150 nan 0.000 0.444 128 Q N -0.432 118.913 119.800 -0.757 0.000 2.084 128 Q HA -0.141 4.200 4.340 0.002 0.000 0.202 128 Q C 2.027 177.885 176.000 -0.237 0.000 0.978 128 Q CA 1.729 57.106 55.803 -0.709 0.000 0.844 128 Q CB -0.505 27.895 28.738 -0.562 0.000 0.898 128 Q HN 0.578 nan 8.270 nan 0.000 0.426 129 G N 0.142 108.827 108.800 -0.191 0.000 2.418 129 G HA2 -0.226 3.735 3.960 0.002 0.000 0.217 129 G HA3 -0.226 3.735 3.960 0.002 0.000 0.217 129 G C 1.436 176.275 174.900 -0.102 0.000 1.158 129 G CA 0.836 45.868 45.100 -0.114 0.000 0.771 129 G HN 0.495 nan 8.290 nan 0.000 0.545 130 A N 0.178 122.929 122.820 -0.114 0.000 1.930 130 A HA 0.059 4.380 4.320 0.002 0.000 0.217 130 A C 2.297 179.820 177.584 -0.101 0.000 1.175 130 A CA 2.125 54.084 52.037 -0.129 0.000 0.627 130 A CB -0.331 18.601 19.000 -0.114 0.000 0.815 130 A HN 0.376 nan 8.150 nan 0.000 0.443 131 M N 0.442 120.044 119.600 0.002 0.000 2.132 131 M HA -0.103 4.378 4.480 0.002 0.000 0.263 131 M C 1.677 178.012 176.300 0.058 0.000 1.065 131 M CA 2.073 57.434 55.300 0.101 0.000 1.122 131 M CB -0.823 31.985 32.600 0.347 0.000 1.365 131 M HN 0.509 nan 8.290 nan 0.000 0.411 132 N N -0.126 118.597 118.700 0.038 0.000 2.084 132 N HA -0.159 4.582 4.740 0.002 0.000 0.190 132 N C 1.518 177.027 175.510 -0.001 0.000 1.030 132 N CA 1.683 54.754 53.050 0.034 0.000 0.849 132 N CB -0.047 38.450 38.487 0.018 0.000 1.012 132 N HN 0.398 nan 8.380 nan 0.000 0.423 133 K N -0.238 120.130 120.400 -0.052 0.000 2.063 133 K HA -0.078 4.243 4.320 0.002 0.000 0.208 133 K C 2.020 178.564 176.600 -0.094 0.000 1.048 133 K CA 1.249 57.484 56.287 -0.086 0.000 0.928 133 K CB -0.253 32.155 32.500 -0.154 0.000 0.713 133 K HN 0.282 nan 8.250 nan 0.000 0.442 134 A N 1.407 124.144 122.820 -0.139 0.000 1.902 134 A HA -0.118 4.203 4.320 0.002 0.000 0.217 134 A C 2.118 179.737 177.584 0.058 0.000 1.181 134 A CA 1.197 53.174 52.037 -0.100 0.000 0.623 134 A CB -0.557 18.367 19.000 -0.127 0.000 0.818 134 A HN 0.154 nan 8.150 nan 0.000 0.443 135 L N -0.824 120.429 121.223 0.049 0.000 2.093 135 L HA -0.161 4.180 4.340 0.002 0.000 0.208 135 L C 2.573 179.542 176.870 0.165 0.000 1.085 135 L CA 1.321 56.226 54.840 0.108 0.000 0.755 135 L CB -0.536 41.572 42.059 0.082 0.000 0.904 135 L HN 0.472 nan 8.230 nan 0.000 0.435 136 E N 0.029 120.282 120.200 0.088 0.000 2.072 136 E HA -0.248 4.103 4.350 0.002 0.000 0.191 136 E C 2.106 178.747 176.600 0.069 0.000 0.985 136 E CA 1.013 57.449 56.400 0.059 0.000 0.801 136 E CB -0.116 29.598 29.700 0.022 0.000 0.750 136 E HN 0.249 nan 8.360 nan 0.000 0.452 137 L N 0.802 122.083 121.223 0.097 0.000 2.046 137 L HA -0.171 4.171 4.340 0.002 0.000 0.208 137 L C 2.105 179.075 176.870 0.167 0.000 1.077 137 L CA 1.557 56.480 54.840 0.138 0.000 0.747 137 L CB -0.641 41.538 42.059 0.199 0.000 0.896 137 L HN 0.075 nan 8.230 nan 0.000 0.432 138 F N 0.439 120.396 119.950 0.011 0.000 2.095 138 F HA -0.200 4.326 4.527 -0.000 0.000 0.298 138 F C 2.539 178.280 175.800 -0.099 0.000 1.104 138 F CA 1.766 59.706 58.000 -0.100 0.000 1.232 138 F CB -0.352 38.586 39.000 -0.105 0.000 0.987 138 F HN 0.016 nan 8.300 nan 0.000 0.475 139 R N 0.396 120.810 120.500 -0.144 0.000 2.075 139 R HA -0.162 4.180 4.340 0.002 0.000 0.232 139 R C 2.411 178.568 176.300 -0.239 0.000 1.126 139 R CA 1.521 57.455 56.100 -0.278 0.000 0.963 139 R CB -0.521 29.716 30.300 -0.104 0.000 0.858 139 R HN 0.324 nan 8.270 nan 0.000 0.435 140 K N 0.880 121.209 120.400 -0.118 0.000 2.032 140 K HA -0.183 4.138 4.320 0.002 0.000 0.209 140 K C 1.269 177.818 176.600 -0.084 0.000 1.048 140 K CA 1.997 58.237 56.287 -0.079 0.000 0.927 140 K CB 0.025 32.513 32.500 -0.020 0.000 0.712 140 K HN 0.018 nan 8.250 nan 0.000 0.441 141 D N 0.637 120.993 120.400 -0.074 0.000 2.144 141 D HA -0.105 4.536 4.640 0.002 0.000 0.200 141 D C 1.902 178.131 176.300 -0.118 0.000 0.978 141 D CA 0.735 54.710 54.000 -0.041 0.000 0.833 141 D CB 0.011 40.861 40.800 0.085 0.000 0.961 141 D HN 0.228 nan 8.370 nan 0.000 0.470 142 I N 0.920 121.326 120.570 -0.274 0.000 2.315 142 I HA -0.172 3.999 4.170 0.002 0.000 0.248 142 I C 2.294 178.293 176.117 -0.197 0.000 1.117 142 I CA 0.624 61.752 61.300 -0.286 0.000 1.404 142 I CB -0.534 37.124 38.000 -0.570 0.000 1.071 142 I HN -0.092 nan 8.210 nan 0.000 0.419 143 A N 0.910 123.573 122.820 -0.261 0.000 1.933 143 A HA -0.150 4.172 4.320 0.002 0.000 0.218 143 A C 2.554 180.124 177.584 -0.024 0.000 1.175 143 A CA 1.816 53.733 52.037 -0.201 0.000 0.628 143 A CB -0.604 18.288 19.000 -0.179 0.000 0.814 143 A HN 0.433 nan 8.150 nan 0.000 0.444 144 A N -0.472 122.336 122.820 -0.020 0.000 1.902 144 A HA -0.118 4.203 4.320 0.002 0.000 0.217 144 A C 2.059 179.679 177.584 0.060 0.000 1.181 144 A CA 2.119 54.167 52.037 0.019 0.000 0.623 144 A CB -0.343 18.661 19.000 0.007 0.000 0.818 144 A HN 0.355 nan 8.150 nan 0.000 0.443 145 K N -1.032 119.414 120.400 0.076 0.000 2.057 145 K HA -0.053 4.269 4.320 0.002 0.000 0.206 145 K C 1.684 178.383 176.600 0.166 0.000 1.050 145 K CA 1.254 57.601 56.287 0.100 0.000 0.935 145 K CB -0.726 31.827 32.500 0.088 0.000 0.715 145 K HN 0.553 nan 8.250 nan 0.000 0.439 146 Y N 1.325 121.617 120.300 -0.013 0.000 2.128 146 Y HA -0.231 4.322 4.550 0.005 0.000 0.284 146 Y C 2.302 178.250 175.900 0.080 0.000 1.154 146 Y CA 1.604 59.728 58.100 0.039 0.000 1.149 146 Y CB -0.399 38.071 38.460 0.016 0.000 0.976 146 Y HN 0.061 nan 8.280 nan 0.000 0.505 147 K N 0.468 120.988 120.400 0.201 0.000 2.032 147 K HA -0.293 4.028 4.320 0.002 0.000 0.209 147 K C 2.189 178.833 176.600 0.074 0.000 1.048 147 K CA 1.953 58.305 56.287 0.108 0.000 0.927 147 K CB -0.264 32.275 32.500 0.064 0.000 0.712 147 K HN 0.445 nan 8.250 nan 0.000 0.441 148 E N 0.552 120.794 120.200 0.070 0.000 2.070 148 E HA -0.223 4.128 4.350 0.002 0.000 0.197 148 E C 1.913 178.542 176.600 0.048 0.000 1.004 148 E CA 1.512 57.941 56.400 0.047 0.000 0.805 148 E CB -0.120 29.605 29.700 0.042 0.000 0.744 148 E HN 0.381 nan 8.360 nan 0.000 0.451 149 L N -0.734 120.539 121.223 0.082 0.000 2.478 149 L HA 0.090 4.431 4.340 0.002 0.000 0.223 149 L C 1.484 178.403 176.870 0.082 0.000 1.140 149 L CA 0.593 55.502 54.840 0.114 0.000 0.842 149 L CB 0.073 42.231 42.059 0.164 0.000 0.953 149 L HN 0.541 nan 8.230 nan 0.000 0.452 150 G N -1.353 107.465 108.800 0.030 0.000 2.131 150 G HA2 -0.300 3.661 3.960 0.002 0.000 0.201 150 G HA3 -0.300 3.661 3.960 0.002 0.000 0.201 150 G C 0.122 174.855 174.900 -0.279 0.000 1.000 150 G CA -0.214 44.807 45.100 -0.130 0.000 0.680 150 G HN 0.338 nan 8.290 nan 0.000 0.514 151 Y N -0.492 119.787 120.300 -0.035 0.000 2.500 151 Y HA 0.404 4.954 4.550 0.001 0.000 0.246 151 Y C 1.483 177.460 175.900 0.129 0.000 1.146 151 Y CA -0.155 57.934 58.100 -0.018 0.000 1.230 151 Y CB 0.579 38.913 38.460 -0.210 0.000 1.214 151 Y HN 0.299 nan 8.280 nan 0.000 0.526 152 Q N 1.868 121.807 119.800 0.232 0.000 2.388 152 Q HA 0.349 4.690 4.340 0.002 0.000 0.302 152 Q C 0.420 176.485 176.000 0.108 0.000 1.149 152 Q CA 1.356 57.259 55.803 0.166 0.000 1.014 152 Q CB -0.564 28.220 28.738 0.078 0.000 1.072 152 Q HN 0.575 nan 8.270 nan 0.000 0.395 153 G N 0.000 108.868 108.800 0.114 0.000 5.446 153 G HA2 0.000 3.961 3.960 0.002 0.000 0.244 153 G HA3 0.000 3.961 3.960 0.002 0.000 0.244 153 G CA 0.000 45.132 45.100 0.054 0.000 0.502 153 G HN 0.000 nan 8.290 nan 0.000 0.925