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 1dtm_1_A DATA FIRST_RESID 1 DATA SEQUENCE VLSEGEWQLV LHVWAKVEAD VAGHGQDILI RLFKSHPETL EKFDRFKHLK DATA SEQUENCE TEAEMKASED LKKHGVTVLT ALGAILKKKG HHEAELKPLA QSGATKHKIP DATA SEQUENCE IKYLEFISEA IIHVLHSRHP GDFGADAQGA MNKALELFRK DIAAKYKELG DATA SEQUENCE YQ 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 0.000 176.096 176.094 0.003 0.000 1.182 1 V CA 0.000 62.339 62.300 0.065 0.000 1.235 1 V CB 0.000 31.886 31.823 0.105 0.000 1.184 2 L N 2.466 123.677 121.223 -0.020 0.000 2.334 2 L HA 0.764 5.104 4.340 -0.001 0.000 0.273 2 L C 0.475 177.292 176.870 -0.087 0.000 1.013 2 L CA 0.168 54.864 54.840 -0.241 0.000 0.816 2 L CB 1.980 43.513 42.059 -0.877 0.000 1.278 2 L HN 0.850 nan 8.230 nan 0.000 0.431 3 S N 0.003 115.646 115.700 -0.094 0.000 2.614 3 S HA 0.170 4.640 4.470 -0.001 0.000 0.265 3 S C 0.999 175.667 174.600 0.113 0.000 1.303 3 S CA -0.241 57.974 58.200 0.024 0.000 1.000 3 S CB 0.875 64.075 63.200 -0.001 0.000 0.935 3 S HN 0.671 nan 8.310 nan 0.000 0.551 4 E N 1.746 122.048 120.200 0.169 0.000 2.097 4 E HA -0.069 4.281 4.350 -0.001 0.000 0.196 4 E C 2.048 178.748 176.600 0.166 0.000 1.000 4 E CA 1.877 58.402 56.400 0.208 0.000 0.804 4 E CB -1.107 28.672 29.700 0.132 0.000 0.740 4 E HN 0.870 nan 8.360 nan 0.000 0.454 5 G N 0.005 108.855 108.800 0.083 0.000 2.418 5 G HA2 -0.297 3.662 3.960 -0.001 0.000 0.217 5 G HA3 -0.297 3.662 3.960 -0.001 0.000 0.217 5 G C 1.438 176.354 174.900 0.027 0.000 1.158 5 G CA 0.896 46.023 45.100 0.045 0.000 0.771 5 G HN 0.328 nan 8.290 nan 0.000 0.545 6 E N -0.582 119.600 120.200 -0.030 0.000 2.106 6 E HA -0.097 4.253 4.350 -0.001 0.000 0.192 6 E C 2.162 178.704 176.600 -0.096 0.000 0.984 6 E CA 0.581 56.908 56.400 -0.121 0.000 0.806 6 E CB -0.171 29.365 29.700 -0.272 0.000 0.750 6 E HN 0.701 nan 8.360 nan 0.000 0.458 7 W N 1.394 122.713 121.300 0.031 0.000 2.363 7 W HA -0.151 4.513 4.660 0.007 0.000 0.296 7 W C 2.359 178.910 176.519 0.053 0.000 1.212 7 W CA 0.692 58.059 57.345 0.037 0.000 1.260 7 W CB 0.065 29.537 29.460 0.020 0.000 1.131 7 W HN 0.105 nan 8.180 nan 0.000 0.530 8 Q N 0.101 120.056 119.800 0.258 0.000 2.167 8 Q HA -0.163 4.177 4.340 -0.001 0.000 0.202 8 Q C 2.147 178.267 176.000 0.200 0.000 0.970 8 Q CA 1.168 57.093 55.803 0.205 0.000 0.855 8 Q CB -0.489 28.332 28.738 0.139 0.000 0.911 8 Q HN 0.421 nan 8.270 nan 0.000 0.438 9 L N -0.234 121.072 121.223 0.138 0.000 2.046 9 L HA -0.185 4.155 4.340 -0.001 0.000 0.208 9 L C 2.355 179.362 176.870 0.230 0.000 1.077 9 L CA 0.821 55.737 54.840 0.126 0.000 0.747 9 L CB -0.515 41.573 42.059 0.049 0.000 0.896 9 L HN 0.075 nan 8.230 nan 0.000 0.432 10 V N 0.209 120.255 119.914 0.220 0.000 2.343 10 V HA -0.267 3.852 4.120 -0.001 0.000 0.247 10 V C 2.296 178.590 176.094 0.333 0.000 1.051 10 V CA 1.647 64.112 62.300 0.274 0.000 1.036 10 V CB -0.331 31.638 31.823 0.244 0.000 0.654 10 V HN 0.361 nan 8.190 nan 0.000 0.451 11 L N -0.733 120.679 121.223 0.316 0.000 2.291 11 L HA -0.103 4.237 4.340 -0.001 0.000 0.214 11 L C 2.428 179.446 176.870 0.246 0.000 1.120 11 L CA 1.351 56.361 54.840 0.283 0.000 0.799 11 L CB -0.746 41.438 42.059 0.209 0.000 0.925 11 L HN 0.462 nan 8.230 nan 0.000 0.446 12 H N 0.203 119.359 119.070 0.143 0.000 2.357 12 H HA -0.107 4.449 4.556 -0.000 0.000 0.301 12 H C 1.980 177.342 175.328 0.057 0.000 1.082 12 H CA 1.777 57.878 56.048 0.089 0.000 1.342 12 H CB 0.224 30.037 29.762 0.085 0.000 1.389 12 H HN 0.090 nan 8.280 nan 0.000 0.511 13 V N -0.562 119.492 119.914 0.232 0.000 2.591 13 V HA -0.191 3.928 4.120 -0.001 0.000 0.249 13 V C 2.377 178.407 176.094 -0.107 0.000 1.053 13 V CA 1.307 63.624 62.300 0.028 0.000 1.068 13 V CB -1.008 30.861 31.823 0.076 0.000 0.689 13 V HN 0.581 nan 8.190 nan 0.000 0.462 14 W N 1.502 122.753 121.300 -0.082 0.000 2.325 14 W HA -0.280 4.379 4.660 -0.003 0.000 0.299 14 W C 2.512 178.915 176.519 -0.193 0.000 1.215 14 W CA 2.247 59.517 57.345 -0.125 0.000 1.244 14 W CB -0.144 29.285 29.460 -0.052 0.000 1.140 14 W HN 0.367 nan 8.180 nan 0.000 0.523 15 A N 0.801 123.536 122.820 -0.142 0.000 1.917 15 A HA -0.261 4.058 4.320 -0.001 0.000 0.219 15 A C 1.992 179.384 177.584 -0.320 0.000 1.182 15 A CA 2.044 53.963 52.037 -0.197 0.000 0.633 15 A CB -0.745 18.151 19.000 -0.172 0.000 0.819 15 A HN 0.164 nan 8.150 nan 0.000 0.448 16 K N -0.481 119.660 120.400 -0.433 0.000 2.155 16 K HA 0.006 4.325 4.320 -0.001 0.000 0.203 16 K C 1.955 178.172 176.600 -0.638 0.000 1.052 16 K CA 1.104 57.096 56.287 -0.492 0.000 0.948 16 K CB -0.712 31.345 32.500 -0.738 0.000 0.728 16 K HN 0.363 nan 8.250 nan 0.000 0.448 17 V N 1.738 121.098 119.914 -0.924 0.000 2.343 17 V HA -0.205 3.915 4.120 -0.001 0.000 0.247 17 V C 2.190 177.689 176.094 -0.992 0.000 1.051 17 V CA 1.614 63.098 62.300 -1.361 0.000 1.036 17 V CB -0.376 30.467 31.823 -1.632 0.000 0.654 17 V HN 0.364 nan 8.190 nan 0.000 0.451 18 E N -0.232 119.550 120.200 -0.697 0.000 2.209 18 E HA -0.211 4.139 4.350 -0.001 0.000 0.196 18 E C 2.225 178.689 176.600 -0.228 0.000 0.993 18 E CA 1.072 57.247 56.400 -0.375 0.000 0.819 18 E CB -0.218 29.341 29.700 -0.235 0.000 0.745 18 E HN 0.627 nan 8.360 nan 0.000 0.477 19 A N 0.721 123.410 122.820 -0.218 0.000 2.019 19 A HA -0.150 4.170 4.320 -0.001 0.000 0.219 19 A C 1.038 178.596 177.584 -0.043 0.000 1.164 19 A CA 1.419 53.397 52.037 -0.099 0.000 0.644 19 A CB 0.220 19.185 19.000 -0.057 0.000 0.805 19 A HN 0.168 nan 8.150 nan 0.000 0.449 20 D N -1.594 118.786 120.400 -0.033 0.000 2.846 20 D HA 0.332 4.971 4.640 -0.001 0.000 0.279 20 D C 0.717 177.096 176.300 0.133 0.000 1.222 20 D CA -0.174 53.881 54.000 0.093 0.000 0.769 20 D CB 0.360 41.262 40.800 0.170 0.000 1.299 20 D HN -0.099 nan 8.370 nan 0.000 0.537 21 V N 1.223 121.116 119.914 -0.035 0.000 2.343 21 V HA -0.181 3.939 4.120 -0.001 0.000 0.247 21 V C 2.642 178.747 176.094 0.019 0.000 1.051 21 V CA 2.084 64.347 62.300 -0.060 0.000 1.036 21 V CB -0.787 30.996 31.823 -0.067 0.000 0.654 21 V HN 0.529 nan 8.190 nan 0.000 0.451 22 A N 0.709 123.541 122.820 0.020 0.000 1.940 22 A HA -0.105 4.214 4.320 -0.001 0.000 0.219 22 A C 2.391 179.983 177.584 0.013 0.000 1.176 22 A CA 2.091 54.136 52.037 0.013 0.000 0.631 22 A CB -1.146 17.858 19.000 0.007 0.000 0.814 22 A HN 0.541 nan 8.150 nan 0.000 0.446 23 G N -1.489 107.331 108.800 0.034 0.000 2.394 23 G HA2 -0.121 3.838 3.960 -0.001 0.000 0.214 23 G HA3 -0.121 3.838 3.960 -0.001 0.000 0.214 23 G C 1.353 176.216 174.900 -0.062 0.000 1.176 23 G CA 1.082 46.164 45.100 -0.030 0.000 0.786 23 G HN 0.661 nan 8.290 nan 0.000 0.533 24 H N 0.464 119.476 119.070 -0.098 0.000 2.387 24 H HA 0.021 4.576 4.556 -0.001 0.000 0.299 24 H C 2.784 178.054 175.328 -0.096 0.000 1.090 24 H CA 1.225 57.207 56.048 -0.110 0.000 1.332 24 H CB -0.438 29.227 29.762 -0.161 0.000 1.386 24 H HN 0.350 nan 8.280 nan 0.000 0.516 25 G N 0.453 109.282 108.800 0.047 0.000 2.514 25 G HA2 -0.314 3.646 3.960 -0.001 0.000 0.217 25 G HA3 -0.314 3.646 3.960 -0.001 0.000 0.217 25 G C 1.436 176.310 174.900 -0.043 0.000 1.198 25 G CA 1.010 46.104 45.100 -0.009 0.000 0.780 25 G HN 0.441 nan 8.290 nan 0.000 0.565 26 Q N 0.122 119.893 119.800 -0.047 0.000 2.124 26 Q HA -0.085 4.255 4.340 -0.001 0.000 0.202 26 Q C 2.193 178.148 176.000 -0.075 0.000 0.977 26 Q CA 1.253 57.014 55.803 -0.069 0.000 0.850 26 Q CB -0.133 28.566 28.738 -0.065 0.000 0.901 26 Q HN 0.380 nan 8.270 nan 0.000 0.429 27 D N 1.056 121.414 120.400 -0.071 0.000 2.117 27 D HA -0.117 4.523 4.640 -0.001 0.000 0.197 27 D C 1.927 178.197 176.300 -0.050 0.000 0.987 27 D CA 0.890 54.852 54.000 -0.063 0.000 0.829 27 D CB -0.218 40.537 40.800 -0.076 0.000 0.961 27 D HN 0.245 nan 8.370 nan 0.000 0.460 28 I N 0.689 121.233 120.570 -0.045 0.000 2.151 28 I HA -0.277 3.893 4.170 -0.001 0.000 0.243 28 I C 2.439 178.480 176.117 -0.127 0.000 1.080 28 I CA 0.958 62.232 61.300 -0.043 0.000 1.339 28 I CB -0.265 37.723 38.000 -0.019 0.000 1.039 28 I HN -0.004 nan 8.210 nan 0.000 0.409 29 L N 0.171 121.276 121.223 -0.197 0.000 2.093 29 L HA -0.181 4.159 4.340 -0.001 0.000 0.208 29 L C 2.509 179.138 176.870 -0.402 0.000 1.085 29 L CA 1.288 55.871 54.840 -0.428 0.000 0.755 29 L CB -0.393 41.441 42.059 -0.375 0.000 0.904 29 L HN 0.242 nan 8.230 nan 0.000 0.435 30 I N -0.424 120.058 120.570 -0.147 0.000 2.315 30 I HA -0.254 3.916 4.170 -0.001 0.000 0.248 30 I C 2.784 178.885 176.117 -0.027 0.000 1.117 30 I CA 0.758 62.044 61.300 -0.025 0.000 1.404 30 I CB -0.211 37.778 38.000 -0.019 0.000 1.071 30 I HN 0.230 nan 8.210 nan 0.000 0.419 31 R N 1.529 121.989 120.500 -0.066 0.000 2.066 31 R HA -0.164 4.175 4.340 -0.001 0.000 0.232 31 R C 2.144 178.402 176.300 -0.071 0.000 1.131 31 R CA 1.537 57.597 56.100 -0.067 0.000 0.955 31 R CB -0.909 29.365 30.300 -0.044 0.000 0.851 31 R HN 0.221 nan 8.270 nan 0.000 0.432 32 L N -0.154 121.002 121.223 -0.111 0.000 1.971 32 L HA -0.135 4.204 4.340 -0.001 0.000 0.215 32 L C 1.934 178.838 176.870 0.056 0.000 1.072 32 L CA 1.880 56.683 54.840 -0.062 0.000 0.758 32 L CB -0.772 41.147 42.059 -0.233 0.000 0.889 32 L HN 0.143 nan 8.230 nan 0.000 0.433 33 F N 0.175 120.137 119.950 0.021 0.000 2.091 33 F HA -0.251 4.276 4.527 0.000 0.000 0.299 33 F C 2.780 178.565 175.800 -0.025 0.000 1.103 33 F CA 1.550 59.558 58.000 0.012 0.000 1.228 33 F CB -1.556 37.437 39.000 -0.012 0.000 0.984 33 F HN -0.010 nan 8.300 nan 0.000 0.477 34 K N 0.055 120.541 120.400 0.143 0.000 2.025 34 K HA -0.098 4.222 4.320 -0.001 0.000 0.207 34 K C 2.279 178.822 176.600 -0.095 0.000 1.049 34 K CA 1.303 57.598 56.287 0.013 0.000 0.933 34 K CB -0.972 31.513 32.500 -0.025 0.000 0.714 34 K HN 0.500 nan 8.250 nan 0.000 0.438 35 S N -0.563 115.029 115.700 -0.181 0.000 2.496 35 S HA -0.000 4.469 4.470 -0.001 0.000 0.224 35 S C 0.505 174.629 174.600 -0.793 0.000 0.996 35 S CA 0.340 58.259 58.200 -0.469 0.000 0.927 35 S CB -0.114 62.759 63.200 -0.545 0.000 0.774 35 S HN 0.525 nan 8.310 nan 0.000 0.524 36 H N 0.572 119.559 119.070 -0.140 0.000 2.661 36 H HA 0.249 4.804 4.556 -0.003 0.000 0.243 36 H C -2.652 172.690 175.328 0.024 0.000 1.410 36 H CA -1.391 54.566 56.048 -0.152 0.000 1.509 36 H CB 0.952 30.479 29.762 -0.392 0.000 1.761 36 H HN 0.170 nan 8.280 nan 0.000 0.576 37 P HA -0.151 nan 4.420 nan 0.000 0.225 37 P C 1.530 178.916 177.300 0.143 0.000 1.148 37 P CA 0.942 64.123 63.100 0.136 0.000 0.779 37 P CB 0.414 32.154 31.700 0.068 0.000 0.780 38 E N 0.358 120.654 120.200 0.161 0.000 2.204 38 E HA -0.153 4.197 4.350 -0.001 0.000 0.195 38 E C 1.414 178.109 176.600 0.159 0.000 0.990 38 E CA 1.869 58.376 56.400 0.178 0.000 0.821 38 E CB -1.728 28.122 29.700 0.250 0.000 0.750 38 E HN 0.324 nan 8.360 nan 0.000 0.477 39 T N -0.372 114.228 114.554 0.076 0.000 2.881 39 T HA -0.096 4.253 4.350 -0.001 0.000 0.270 39 T C 1.885 176.806 174.700 0.367 0.000 1.068 39 T CA 0.613 62.722 62.100 0.015 0.000 1.131 39 T CB -0.247 68.641 68.868 0.032 0.000 0.871 39 T HN 0.020 nan 8.240 nan 0.000 0.479 40 L N 2.207 123.601 121.223 0.286 0.000 2.131 40 L HA -0.032 4.308 4.340 -0.001 0.000 0.210 40 L C 2.641 179.624 176.870 0.189 0.000 1.092 40 L CA 1.513 56.423 54.840 0.117 0.000 0.759 40 L CB -1.409 40.545 42.059 -0.173 0.000 0.903 40 L HN 0.342 nan 8.230 nan 0.000 0.435 41 E N -0.889 119.397 120.200 0.143 0.000 2.273 41 E HA -0.207 4.143 4.350 -0.001 0.000 0.198 41 E C 1.992 178.610 176.600 0.029 0.000 1.002 41 E CA 0.987 57.441 56.400 0.091 0.000 0.828 41 E CB -0.414 29.348 29.700 0.103 0.000 0.747 41 E HN 0.520 nan 8.360 nan 0.000 0.491 42 K N -0.722 119.669 120.400 -0.014 0.000 2.432 42 K HA 0.095 4.414 4.320 -0.001 0.000 0.196 42 K C 0.051 176.328 176.600 -0.540 0.000 1.038 42 K CA 0.275 56.378 56.287 -0.306 0.000 0.986 42 K CB -0.001 32.194 32.500 -0.509 0.000 0.782 42 K HN 0.347 nan 8.250 nan 0.000 0.485 43 F N 1.390 121.295 119.950 -0.075 0.000 2.361 43 F HA 0.185 4.711 4.527 -0.001 0.000 0.364 43 F C 0.983 176.653 175.800 -0.217 0.000 1.117 43 F CA -0.818 57.033 58.000 -0.248 0.000 1.071 43 F CB 1.311 40.145 39.000 -0.277 0.000 1.188 43 F HN -0.165 nan 8.300 nan 0.000 0.464 44 D N 2.051 122.385 120.400 -0.110 0.000 2.183 44 D HA -0.065 4.575 4.640 -0.001 0.000 0.205 44 D C 2.031 178.244 176.300 -0.145 0.000 0.962 44 D CA 0.895 54.835 54.000 -0.101 0.000 0.849 44 D CB -0.055 40.682 40.800 -0.106 0.000 0.978 44 D HN 0.506 nan 8.370 nan 0.000 0.488 45 R N 0.310 120.677 120.500 -0.222 0.000 2.120 45 R HA -0.043 4.296 4.340 -0.001 0.000 0.234 45 R C 1.583 177.890 176.300 0.013 0.000 1.123 45 R CA 1.018 56.985 56.100 -0.221 0.000 0.975 45 R CB -0.633 29.534 30.300 -0.222 0.000 0.866 45 R HN 0.103 nan 8.270 nan 0.000 0.446 46 F N 1.212 121.128 119.950 -0.056 0.000 2.698 46 F HA 0.286 4.812 4.527 -0.001 0.000 0.295 46 F C 2.729 178.525 175.800 -0.007 0.000 1.124 46 F CA 0.123 58.105 58.000 -0.030 0.000 1.426 46 F CB -1.007 37.876 39.000 -0.195 0.000 1.120 46 F HN 0.176 nan 8.300 nan 0.000 0.583 47 K N 0.715 121.197 120.400 0.137 0.000 2.077 47 K HA -0.252 4.067 4.320 -0.001 0.000 0.213 47 K C 1.741 178.433 176.600 0.153 0.000 1.051 47 K CA 2.321 58.658 56.287 0.083 0.000 0.929 47 K CB -2.208 30.310 32.500 0.031 0.000 0.715 47 K HN 0.603 nan 8.250 nan 0.000 0.451 48 H N -0.058 119.028 119.070 0.026 0.000 2.561 48 H HA 0.143 4.698 4.556 -0.001 0.000 0.278 48 H C 0.415 175.743 175.328 -0.001 0.000 1.014 48 H CA 0.157 56.214 56.048 0.014 0.000 1.211 48 H CB -1.057 28.720 29.762 0.026 0.000 1.365 48 H HN 0.377 nan 8.280 nan 0.000 0.594 49 L N 1.785 123.077 121.223 0.115 0.000 2.401 49 L HA 0.151 4.491 4.340 -0.001 0.000 0.283 49 L C 1.130 177.968 176.870 -0.054 0.000 1.151 49 L CA -0.139 54.673 54.840 -0.047 0.000 0.942 49 L CB 0.549 42.586 42.059 -0.037 0.000 1.283 49 L HN 0.058 nan 8.230 nan 0.000 0.442 50 K N 0.555 120.916 120.400 -0.065 0.000 2.217 50 K HA -0.013 4.307 4.320 -0.001 0.000 0.202 50 K C 0.788 177.365 176.600 -0.038 0.000 1.051 50 K CA 0.808 57.069 56.287 -0.043 0.000 0.952 50 K CB 0.155 32.633 32.500 -0.038 0.000 0.736 50 K HN 0.714 nan 8.250 nan 0.000 0.453 51 T N -3.654 110.872 114.554 -0.047 0.000 2.883 51 T HA 0.205 4.555 4.350 -0.001 0.000 0.296 51 T C 0.672 175.348 174.700 -0.040 0.000 1.117 51 T CA -0.990 61.087 62.100 -0.039 0.000 1.006 51 T CB 2.034 70.878 68.868 -0.039 0.000 1.191 51 T HN 0.054 nan 8.240 nan 0.000 0.508 52 E N 0.628 120.809 120.200 -0.032 0.000 2.085 52 E HA -0.127 4.222 4.350 -0.001 0.000 0.194 52 E C 2.214 178.790 176.600 -0.039 0.000 0.994 52 E CA 1.467 57.849 56.400 -0.030 0.000 0.801 52 E CB -0.503 29.181 29.700 -0.027 0.000 0.743 52 E HN 0.764 nan 8.360 nan 0.000 0.453 53 A N 0.959 123.755 122.820 -0.040 0.000 1.902 53 A HA -0.211 4.109 4.320 -0.001 0.000 0.217 53 A C 1.926 179.480 177.584 -0.050 0.000 1.181 53 A CA 1.663 53.675 52.037 -0.042 0.000 0.623 53 A CB -0.430 18.547 19.000 -0.038 0.000 0.818 53 A HN 0.333 nan 8.150 nan 0.000 0.443 54 E N -0.805 119.360 120.200 -0.059 0.000 2.216 54 E HA -0.049 4.301 4.350 -0.001 0.000 0.192 54 E C 2.048 178.601 176.600 -0.078 0.000 0.988 54 E CA 0.725 57.080 56.400 -0.075 0.000 0.834 54 E CB -0.209 29.429 29.700 -0.104 0.000 0.772 54 E HN 0.639 nan 8.360 nan 0.000 0.479 55 M N 0.804 120.360 119.600 -0.072 0.000 2.086 55 M HA -0.187 4.293 4.480 -0.001 0.000 0.261 55 M C 2.061 178.310 176.300 -0.085 0.000 1.067 55 M CA 1.547 56.796 55.300 -0.085 0.000 1.116 55 M CB -0.296 32.270 32.600 -0.056 0.000 1.348 55 M HN -0.059 nan 8.290 nan 0.000 0.407 56 K N 0.156 120.518 120.400 -0.063 0.000 2.281 56 K HA -0.100 4.220 4.320 -0.001 0.000 0.203 56 K C 1.795 178.366 176.600 -0.048 0.000 1.046 56 K CA 1.294 57.548 56.287 -0.056 0.000 0.938 56 K CB -0.185 32.286 32.500 -0.048 0.000 0.737 56 K HN 0.322 nan 8.250 nan 0.000 0.458 57 A N 1.115 123.907 122.820 -0.046 0.000 2.178 57 A HA 0.008 4.328 4.320 -0.001 0.000 0.211 57 A C 1.047 178.617 177.584 -0.023 0.000 1.157 57 A CA 0.026 52.043 52.037 -0.034 0.000 0.780 57 A CB 0.104 19.082 19.000 -0.037 0.000 0.828 57 A HN 0.215 nan 8.150 nan 0.000 0.476 58 S N -0.480 115.200 115.700 -0.033 0.000 2.528 58 S HA 0.458 4.927 4.470 -0.001 0.000 0.277 58 S C 0.901 175.506 174.600 0.008 0.000 1.297 58 S CA 0.644 58.842 58.200 -0.004 0.000 1.052 58 S CB 1.305 64.500 63.200 -0.009 0.000 0.917 58 S HN 0.598 nan 8.310 nan 0.000 0.492 59 E N 3.085 123.312 120.200 0.046 0.000 2.230 59 E HA -0.010 4.340 4.350 -0.001 0.000 0.192 59 E C 1.352 178.006 176.600 0.090 0.000 0.987 59 E CA 1.194 57.627 56.400 0.054 0.000 0.841 59 E CB -1.002 28.730 29.700 0.054 0.000 0.783 59 E HN 0.906 nan 8.360 nan 0.000 0.481 60 D N -0.164 120.317 120.400 0.134 0.000 2.097 60 D HA -0.104 4.535 4.640 -0.001 0.000 0.197 60 D C 1.854 178.324 176.300 0.284 0.000 0.984 60 D CA 0.852 55.001 54.000 0.248 0.000 0.826 60 D CB 0.044 41.040 40.800 0.325 0.000 0.973 60 D HN 0.288 nan 8.370 nan 0.000 0.460 61 L N 0.989 122.219 121.223 0.011 0.000 2.093 61 L HA -0.111 4.229 4.340 -0.001 0.000 0.208 61 L C 1.961 178.813 176.870 -0.029 0.000 1.085 61 L CA 1.755 56.427 54.840 -0.279 0.000 0.755 61 L CB -0.798 40.971 42.059 -0.482 0.000 0.904 61 L HN -0.001 nan 8.230 nan 0.000 0.435 62 K N -0.058 120.340 120.400 -0.004 0.000 2.097 62 K HA -0.196 4.124 4.320 -0.001 0.000 0.205 62 K C 2.115 178.743 176.600 0.046 0.000 1.050 62 K CA 1.312 57.602 56.287 0.004 0.000 0.938 62 K CB 0.050 32.550 32.500 -0.000 0.000 0.718 62 K HN 0.172 nan 8.250 nan 0.000 0.442 63 K N -0.672 119.786 120.400 0.096 0.000 2.057 63 K HA -0.204 4.115 4.320 -0.001 0.000 0.207 63 K C 2.172 178.856 176.600 0.139 0.000 1.049 63 K CA 1.822 58.179 56.287 0.117 0.000 0.931 63 K CB -0.275 32.316 32.500 0.151 0.000 0.714 63 K HN 0.288 nan 8.250 nan 0.000 0.440 64 H N -0.178 118.985 119.070 0.155 0.000 2.353 64 H HA -0.045 4.511 4.556 -0.001 0.000 0.300 64 H C 1.930 177.331 175.328 0.122 0.000 1.090 64 H CA 1.995 58.161 56.048 0.197 0.000 1.327 64 H CB -0.515 29.487 29.762 0.400 0.000 1.383 64 H HN 0.246 nan 8.280 nan 0.000 0.508 65 G N -0.092 108.681 108.800 -0.045 0.000 2.476 65 G HA2 -0.262 3.698 3.960 -0.001 0.000 0.218 65 G HA3 -0.262 3.698 3.960 -0.001 0.000 0.218 65 G C 1.856 176.714 174.900 -0.070 0.000 1.164 65 G CA 1.370 46.415 45.100 -0.091 0.000 0.768 65 G HN 0.390 nan 8.290 nan 0.000 0.560 66 V N 0.649 120.549 119.914 -0.023 0.000 2.358 66 V HA -0.167 3.952 4.120 -0.001 0.000 0.246 66 V C 3.142 179.233 176.094 -0.006 0.000 1.047 66 V CA 2.311 64.610 62.300 -0.002 0.000 1.035 66 V CB -0.916 30.919 31.823 0.019 0.000 0.658 66 V HN 0.385 nan 8.190 nan 0.000 0.452 67 T N 0.155 114.699 114.554 -0.017 0.000 2.699 67 T HA -0.197 4.153 4.350 -0.001 0.000 0.268 67 T C 1.920 176.597 174.700 -0.039 0.000 1.036 67 T CA 1.816 63.912 62.100 -0.006 0.000 1.147 67 T CB -0.240 68.641 68.868 0.022 0.000 0.862 67 T HN 0.288 nan 8.240 nan 0.000 0.446 68 V N 1.428 121.259 119.914 -0.139 0.000 2.295 68 V HA -0.124 3.995 4.120 -0.001 0.000 0.246 68 V C 2.468 178.565 176.094 0.005 0.000 1.049 68 V CA 1.571 63.818 62.300 -0.088 0.000 1.024 68 V CB -0.687 31.048 31.823 -0.146 0.000 0.648 68 V HN 0.454 nan 8.190 nan 0.000 0.447 69 L N -0.339 120.909 121.223 0.041 0.000 2.093 69 L HA -0.145 4.194 4.340 -0.001 0.000 0.208 69 L C 2.596 179.593 176.870 0.211 0.000 1.085 69 L CA 1.803 56.752 54.840 0.180 0.000 0.755 69 L CB -1.146 41.011 42.059 0.164 0.000 0.904 69 L HN 0.344 nan 8.230 nan 0.000 0.435 70 T N 0.040 114.663 114.554 0.115 0.000 2.777 70 T HA -0.128 4.222 4.350 -0.001 0.000 0.266 70 T C 2.084 176.809 174.700 0.041 0.000 1.040 70 T CA 1.281 63.438 62.100 0.095 0.000 1.141 70 T CB -0.212 68.692 68.868 0.059 0.000 0.868 70 T HN 0.435 nan 8.240 nan 0.000 0.444 71 A N 1.612 124.446 122.820 0.024 0.000 1.845 71 A HA -0.020 4.300 4.320 -0.001 0.000 0.215 71 A C 2.255 179.796 177.584 -0.071 0.000 1.195 71 A CA 1.440 53.479 52.037 0.003 0.000 0.616 71 A CB -1.051 17.971 19.000 0.037 0.000 0.832 71 A HN 0.395 nan 8.150 nan 0.000 0.443 72 L N 0.274 121.422 121.223 -0.125 0.000 2.089 72 L HA -0.143 4.197 4.340 -0.001 0.000 0.213 72 L C 2.349 178.920 176.870 -0.497 0.000 1.079 72 L CA 2.469 57.106 54.840 -0.338 0.000 0.758 72 L CB -0.947 40.887 42.059 -0.375 0.000 0.891 72 L HN 0.341 nan 8.230 nan 0.000 0.433 73 G N -1.457 107.103 108.800 -0.401 0.000 2.404 73 G HA2 -0.210 3.750 3.960 -0.001 0.000 0.215 73 G HA3 -0.210 3.750 3.960 -0.001 0.000 0.215 73 G C 1.600 176.307 174.900 -0.322 0.000 1.174 73 G CA 0.709 45.467 45.100 -0.570 0.000 0.780 73 G HN 0.636 nan 8.290 nan 0.000 0.537 74 A N 0.635 123.363 122.820 -0.153 0.000 1.972 74 A HA 0.054 4.374 4.320 -0.001 0.000 0.219 74 A C 2.383 179.898 177.584 -0.115 0.000 1.169 74 A CA 1.191 53.168 52.037 -0.100 0.000 0.635 74 A CB -0.334 18.643 19.000 -0.038 0.000 0.810 74 A HN 0.390 nan 8.150 nan 0.000 0.446 75 I N -0.344 120.145 120.570 -0.135 0.000 2.179 75 I HA -0.275 3.895 4.170 -0.001 0.000 0.242 75 I C 2.317 178.366 176.117 -0.112 0.000 1.088 75 I CA 1.278 62.522 61.300 -0.092 0.000 1.357 75 I CB -0.313 37.613 38.000 -0.123 0.000 1.051 75 I HN 0.298 nan 8.210 nan 0.000 0.409 76 L N 0.337 121.415 121.223 -0.242 0.000 2.141 76 L HA -0.180 4.160 4.340 -0.001 0.000 0.209 76 L C 2.147 178.869 176.870 -0.248 0.000 1.094 76 L CA 1.297 56.021 54.840 -0.194 0.000 0.763 76 L CB -0.569 41.285 42.059 -0.341 0.000 0.908 76 L HN 0.181 nan 8.230 nan 0.000 0.437 77 K N -0.394 119.864 120.400 -0.237 0.000 2.574 77 K HA -0.074 4.245 4.320 -0.001 0.000 0.193 77 K C 1.840 178.289 176.600 -0.251 0.000 1.035 77 K CA 0.344 56.509 56.287 -0.204 0.000 0.982 77 K CB -0.029 32.394 32.500 -0.128 0.000 0.795 77 K HN 0.006 nan 8.250 nan 0.000 0.491 78 K N 0.704 120.956 120.400 -0.248 0.000 2.426 78 K HA 0.060 4.380 4.320 -0.001 0.000 0.193 78 K C -0.150 176.195 176.600 -0.425 0.000 1.028 78 K CA 0.023 56.174 56.287 -0.226 0.000 1.047 78 K CB -0.278 32.194 32.500 -0.047 0.000 0.821 78 K HN 0.290 nan 8.250 nan 0.000 0.513 79 K N -0.469 119.448 120.400 -0.805 0.000 3.311 79 K HA -0.275 4.044 4.320 -0.001 0.000 0.270 79 K C 0.709 176.827 176.600 -0.802 0.000 0.927 79 K CA 0.361 55.666 56.287 -1.636 0.000 0.706 79 K CB -2.115 29.427 32.500 -1.597 0.000 1.418 79 K HN 0.550 nan 8.250 nan 0.000 0.459 80 G N -0.304 108.310 108.800 -0.311 0.000 2.225 80 G HA2 -0.334 3.626 3.960 -0.001 0.000 0.254 80 G HA3 -0.334 3.626 3.960 -0.001 0.000 0.254 80 G C -0.020 174.777 174.900 -0.173 0.000 0.988 80 G CA 0.406 45.511 45.100 0.008 0.000 0.625 80 G HN 0.713 nan 8.290 nan 0.000 0.527 81 H N 0.941 119.799 119.070 -0.354 0.000 2.557 81 H HA 0.230 4.785 4.556 -0.001 0.000 0.236 81 H C 1.292 176.492 175.328 -0.213 0.000 1.676 81 H CA 0.269 56.146 56.048 -0.287 0.000 1.197 81 H CB -0.325 29.329 29.762 -0.180 0.000 1.604 81 H HN 0.801 nan 8.280 nan 0.000 0.509 82 H N -1.473 117.624 119.070 0.046 0.000 2.592 82 H HA 0.188 4.743 4.556 -0.001 0.000 0.279 82 H C 1.511 176.853 175.328 0.023 0.000 1.089 82 H CA 0.560 56.626 56.048 0.030 0.000 1.150 82 H CB 0.221 30.009 29.762 0.042 0.000 1.575 82 H HN 0.498 nan 8.280 nan 0.000 0.547 83 E N 2.239 122.548 120.200 0.181 0.000 2.065 83 E HA -0.246 4.103 4.350 -0.001 0.000 0.201 83 E C 2.383 179.039 176.600 0.093 0.000 1.016 83 E CA 1.987 58.465 56.400 0.129 0.000 0.818 83 E CB -0.949 28.773 29.700 0.036 0.000 0.749 83 E HN 0.693 nan 8.360 nan 0.000 0.453 84 A N 0.643 123.504 122.820 0.068 0.000 1.917 84 A HA -0.214 4.106 4.320 -0.001 0.000 0.219 84 A C 2.260 179.880 177.584 0.061 0.000 1.182 84 A CA 2.251 54.320 52.037 0.053 0.000 0.633 84 A CB -0.385 18.638 19.000 0.038 0.000 0.819 84 A HN 0.538 nan 8.150 nan 0.000 0.448 85 E N -0.861 119.387 120.200 0.079 0.000 2.112 85 E HA 0.010 4.359 4.350 -0.001 0.000 0.190 85 E C 1.915 178.559 176.600 0.073 0.000 0.979 85 E CA 0.735 57.178 56.400 0.071 0.000 0.814 85 E CB -0.209 29.536 29.700 0.076 0.000 0.762 85 E HN 0.580 nan 8.360 nan 0.000 0.460 86 L N 0.833 122.106 121.223 0.084 0.000 2.072 86 L HA -0.132 4.208 4.340 -0.001 0.000 0.205 86 L C 2.251 179.142 176.870 0.035 0.000 1.079 86 L CA 1.398 56.264 54.840 0.044 0.000 0.752 86 L CB -0.123 41.959 42.059 0.039 0.000 0.906 86 L HN -0.003 nan 8.230 nan 0.000 0.436 87 K N -0.061 120.367 120.400 0.048 0.000 2.015 87 K HA -0.213 4.107 4.320 -0.001 0.000 0.216 87 K C -0.476 176.152 176.600 0.047 0.000 1.052 87 K CA 2.317 58.629 56.287 0.042 0.000 0.937 87 K CB -1.330 31.194 32.500 0.040 0.000 0.719 87 K HN 0.283 nan 8.250 nan 0.000 0.446 88 P HA -0.167 nan 4.420 nan 0.000 0.216 88 P C 1.530 178.874 177.300 0.074 0.000 1.150 88 P CA 1.374 64.507 63.100 0.054 0.000 0.843 88 P CB -0.084 31.650 31.700 0.056 0.000 0.787 89 L N -1.184 120.092 121.223 0.087 0.000 2.109 89 L HA -0.062 4.278 4.340 -0.001 0.000 0.207 89 L C 2.599 179.552 176.870 0.138 0.000 1.086 89 L CA 1.281 56.194 54.840 0.123 0.000 0.760 89 L CB -0.978 41.158 42.059 0.128 0.000 0.910 89 L HN -0.070 nan 8.230 nan 0.000 0.437 90 A N -0.825 122.055 122.820 0.100 0.000 1.930 90 A HA -0.193 4.127 4.320 -0.001 0.000 0.217 90 A C 2.245 179.965 177.584 0.227 0.000 1.175 90 A CA 1.141 53.298 52.037 0.199 0.000 0.627 90 A CB -0.288 18.758 19.000 0.077 0.000 0.815 90 A HN 0.374 nan 8.150 nan 0.000 0.443 91 Q N 0.254 120.114 119.800 0.099 0.000 2.020 91 Q HA -0.156 4.184 4.340 -0.001 0.000 0.202 91 Q C 2.606 178.581 176.000 -0.042 0.000 0.982 91 Q CA 2.051 57.867 55.803 0.023 0.000 0.838 91 Q CB -0.658 28.079 28.738 -0.001 0.000 0.899 91 Q HN 0.826 nan 8.270 nan 0.000 0.423 92 S N -0.219 115.470 115.700 -0.018 0.000 2.399 92 S HA -0.083 4.387 4.470 -0.001 0.000 0.231 92 S C 2.000 176.497 174.600 -0.172 0.000 1.022 92 S CA 1.265 59.384 58.200 -0.135 0.000 0.983 92 S CB -0.541 62.644 63.200 -0.024 0.000 0.803 92 S HN 0.415 nan 8.310 nan 0.000 0.480 93 G N 0.469 109.300 108.800 0.053 0.000 2.511 93 G HA2 0.347 4.307 3.960 -0.001 0.000 0.217 93 G HA3 0.347 4.307 3.960 -0.001 0.000 0.217 93 G C 1.433 176.066 174.900 -0.445 0.000 1.133 93 G CA 0.428 45.556 45.100 0.046 0.000 0.792 93 G HN 0.750 nan 8.290 nan 0.000 0.539 94 A N 0.397 122.921 122.820 -0.493 0.000 2.030 94 A HA 0.195 4.514 4.320 -0.001 0.000 0.215 94 A C 2.444 179.621 177.584 -0.679 0.000 1.164 94 A CA 2.123 53.613 52.037 -0.911 0.000 0.697 94 A CB -0.287 18.436 19.000 -0.461 0.000 0.827 94 A HN 0.431 nan 8.150 nan 0.000 0.457 95 T N -4.263 110.037 114.554 -0.424 0.000 3.056 95 T HA 0.175 4.525 4.350 -0.001 0.000 0.241 95 T C 1.877 176.382 174.700 -0.324 0.000 1.006 95 T CA 0.766 62.675 62.100 -0.319 0.000 1.115 95 T CB 0.026 68.770 68.868 -0.206 0.000 0.939 95 T HN 0.141 nan 8.240 nan 0.000 0.462 96 K N 0.062 120.210 120.400 -0.420 0.000 2.102 96 K HA 0.104 4.424 4.320 -0.001 0.000 0.208 96 K C 2.425 178.803 176.600 -0.370 0.000 1.027 96 K CA 0.886 56.896 56.287 -0.462 0.000 0.958 96 K CB -0.289 31.733 32.500 -0.797 0.000 0.819 96 K HN 0.429 nan 8.250 nan 0.000 0.453 97 H N 1.026 119.998 119.070 -0.163 0.000 2.395 97 H HA 0.086 4.642 4.556 -0.001 0.000 0.299 97 H C 0.187 175.397 175.328 -0.196 0.000 1.070 97 H CA 0.571 56.525 56.048 -0.158 0.000 1.356 97 H CB 0.080 29.780 29.762 -0.102 0.000 1.401 97 H HN 0.163 nan 8.280 nan 0.000 0.524 98 K N 0.604 120.846 120.400 -0.265 0.000 3.372 98 K HA -0.118 4.202 4.320 -0.001 0.000 0.272 98 K C -0.863 175.659 176.600 -0.131 0.000 1.037 98 K CA 0.123 56.149 56.287 -0.435 0.000 0.777 98 K CB -1.146 31.195 32.500 -0.264 0.000 1.347 98 K HN 0.208 nan 8.250 nan 0.000 0.460 99 I N 2.230 122.787 120.570 -0.022 0.000 2.331 99 I HA 0.233 4.403 4.170 -0.001 0.000 0.292 99 I C -1.508 174.756 176.117 0.245 0.000 0.998 99 I CA -2.303 59.090 61.300 0.156 0.000 1.267 99 I CB 0.667 38.838 38.000 0.286 0.000 1.386 99 I HN 0.026 nan 8.210 nan 0.000 0.476 100 P HA 0.193 nan 4.420 nan 0.000 0.274 100 P C 1.086 178.388 177.300 0.003 0.000 1.231 100 P CA -0.427 62.629 63.100 -0.074 0.000 0.790 100 P CB 1.469 32.904 31.700 -0.442 0.000 0.951 101 I N 0.701 121.292 120.570 0.035 0.000 2.399 101 I HA -0.224 3.946 4.170 -0.001 0.000 0.254 101 I C 2.043 178.103 176.117 -0.095 0.000 1.146 101 I CA 1.632 62.918 61.300 -0.023 0.000 1.412 101 I CB -1.179 36.790 38.000 -0.053 0.000 1.076 101 I HN 0.412 nan 8.210 nan 0.000 0.432 102 K N 0.851 121.137 120.400 -0.189 0.000 2.026 102 K HA -0.160 4.160 4.320 -0.001 0.000 0.208 102 K C 2.174 178.465 176.600 -0.516 0.000 1.048 102 K CA 1.585 57.645 56.287 -0.377 0.000 0.929 102 K CB -0.780 31.482 32.500 -0.397 0.000 0.713 102 K HN 0.370 nan 8.250 nan 0.000 0.439 103 Y N 0.192 120.228 120.300 -0.440 0.000 2.207 103 Y HA -0.204 4.345 4.550 -0.002 0.000 0.287 103 Y C 2.034 177.874 175.900 -0.100 0.000 1.156 103 Y CA 0.582 58.521 58.100 -0.269 0.000 1.182 103 Y CB -0.044 38.432 38.460 0.026 0.000 0.979 103 Y HN -0.034 nan 8.280 nan 0.000 0.521 104 L N -0.131 121.173 121.223 0.136 0.000 2.201 104 L HA -0.205 4.135 4.340 -0.001 0.000 0.212 104 L C 1.882 178.830 176.870 0.130 0.000 1.105 104 L CA 1.252 56.187 54.840 0.157 0.000 0.775 104 L CB -0.368 41.768 42.059 0.128 0.000 0.913 104 L HN 0.276 nan 8.230 nan 0.000 0.440 105 E N -0.453 119.758 120.200 0.018 0.000 2.274 105 E HA -0.119 4.230 4.350 -0.001 0.000 0.194 105 E C 2.105 178.844 176.600 0.231 0.000 0.996 105 E CA 0.752 57.203 56.400 0.086 0.000 0.840 105 E CB -0.009 29.711 29.700 0.034 0.000 0.772 105 E HN 0.467 nan 8.360 nan 0.000 0.491 106 F N 0.612 120.565 119.950 0.005 0.000 2.113 106 F HA -0.135 4.389 4.527 -0.004 0.000 0.297 106 F C 2.435 178.249 175.800 0.023 0.000 1.103 106 F CA 0.242 58.178 58.000 -0.106 0.000 1.248 106 F CB -0.013 38.798 39.000 -0.315 0.000 0.999 106 F HN 0.030 nan 8.300 nan 0.000 0.475 107 I N -0.461 120.278 120.570 0.281 0.000 2.286 107 I HA -0.314 3.856 4.170 -0.001 0.000 0.248 107 I C 2.414 178.635 176.117 0.173 0.000 1.115 107 I CA 1.095 62.511 61.300 0.192 0.000 1.392 107 I CB -0.126 37.975 38.000 0.167 0.000 1.065 107 I HN 0.031 nan 8.210 nan 0.000 0.418 108 S N 0.552 116.366 115.700 0.189 0.000 2.370 108 S HA -0.200 4.270 4.470 -0.001 0.000 0.226 108 S C 1.798 176.505 174.600 0.179 0.000 1.033 108 S CA 1.280 59.584 58.200 0.172 0.000 1.011 108 S CB -0.251 63.055 63.200 0.177 0.000 0.852 108 S HN 0.457 nan 8.310 nan 0.000 0.457 109 E N 1.520 121.837 120.200 0.196 0.000 2.023 109 E HA -0.136 4.213 4.350 -0.001 0.000 0.196 109 E C 2.418 179.131 176.600 0.187 0.000 1.003 109 E CA 1.324 57.840 56.400 0.193 0.000 0.809 109 E CB -0.752 29.070 29.700 0.203 0.000 0.755 109 E HN 0.483 nan 8.360 nan 0.000 0.449 110 A N 1.108 124.022 122.820 0.156 0.000 1.908 110 A HA -0.195 4.125 4.320 -0.001 0.000 0.218 110 A C 2.407 180.087 177.584 0.161 0.000 1.181 110 A CA 1.469 53.583 52.037 0.128 0.000 0.627 110 A CB -0.770 18.270 19.000 0.067 0.000 0.818 110 A HN 0.205 nan 8.150 nan 0.000 0.445 111 I N -0.713 119.945 120.570 0.147 0.000 2.099 111 I HA -0.293 3.877 4.170 -0.001 0.000 0.239 111 I C 2.396 178.599 176.117 0.144 0.000 1.066 111 I CA 1.684 63.066 61.300 0.137 0.000 1.324 111 I CB -0.318 37.772 38.000 0.149 0.000 1.037 111 I HN 0.313 nan 8.210 nan 0.000 0.401 112 I N -0.099 120.594 120.570 0.205 0.000 2.163 112 I HA -0.390 3.780 4.170 -0.001 0.000 0.243 112 I C 2.651 178.927 176.117 0.264 0.000 1.085 112 I CA 1.884 63.350 61.300 0.276 0.000 1.347 112 I CB -0.460 37.733 38.000 0.321 0.000 1.044 112 I HN 0.313 nan 8.210 nan 0.000 0.408 113 H N 0.131 119.297 119.070 0.159 0.000 2.352 113 H HA -0.174 4.380 4.556 -0.003 0.000 0.299 113 H C 2.130 177.517 175.328 0.099 0.000 1.097 113 H CA 2.241 58.377 56.048 0.145 0.000 1.311 113 H CB -0.117 29.704 29.762 0.099 0.000 1.377 113 H HN 0.090 nan 8.280 nan 0.000 0.504 114 V N 0.770 120.725 119.914 0.068 0.000 2.295 114 V HA -0.262 3.857 4.120 -0.001 0.000 0.246 114 V C 2.700 178.723 176.094 -0.118 0.000 1.049 114 V CA 1.892 64.166 62.300 -0.043 0.000 1.024 114 V CB -0.610 31.223 31.823 0.016 0.000 0.648 114 V HN 0.459 nan 8.190 nan 0.000 0.447 115 L N -0.657 120.489 121.223 -0.129 0.000 2.131 115 L HA -0.208 4.132 4.340 -0.001 0.000 0.210 115 L C 2.548 179.264 176.870 -0.256 0.000 1.092 115 L CA 1.867 56.537 54.840 -0.283 0.000 0.759 115 L CB -0.650 40.917 42.059 -0.819 0.000 0.903 115 L HN 0.474 nan 8.230 nan 0.000 0.435 116 H N -0.805 118.137 119.070 -0.213 0.000 2.436 116 H HA -0.032 4.527 4.556 0.005 0.000 0.294 116 H C 2.366 177.642 175.328 -0.086 0.000 1.048 116 H CA 1.306 57.384 56.048 0.050 0.000 1.353 116 H CB 0.287 30.187 29.762 0.230 0.000 1.414 116 H HN 0.088 nan 8.280 nan 0.000 0.536 117 S N 0.000 115.550 115.700 -0.251 0.000 2.355 117 S HA -0.071 4.399 4.470 -0.001 0.000 0.222 117 S C 2.058 176.459 174.600 -0.331 0.000 1.031 117 S CA 1.157 59.164 58.200 -0.321 0.000 0.993 117 S CB -0.012 62.989 63.200 -0.331 0.000 0.859 117 S HN 0.448 nan 8.310 nan 0.000 0.453 118 R N 0.170 120.435 120.500 -0.392 0.000 2.115 118 R HA 0.065 4.405 4.340 -0.001 0.000 0.226 118 R C 0.422 176.262 176.300 -0.768 0.000 1.100 118 R CA 0.901 56.618 56.100 -0.639 0.000 0.980 118 R CB -0.022 29.764 30.300 -0.857 0.000 0.875 118 R HN 0.477 nan 8.270 nan 0.000 0.445 119 H N -1.038 117.951 119.070 -0.135 0.000 2.591 119 H HA 0.207 4.762 4.556 -0.002 0.000 0.241 119 H C -2.023 173.304 175.328 -0.002 0.000 1.292 119 H CA -1.793 54.216 56.048 -0.066 0.000 1.022 119 H CB 0.837 30.562 29.762 -0.062 0.000 1.875 119 H HN 0.044 nan 8.280 nan 0.000 0.570 120 P HA -0.203 nan 4.420 nan 0.000 0.218 120 P C 1.937 179.295 177.300 0.096 0.000 1.165 120 P CA 1.957 65.016 63.100 -0.068 0.000 0.922 120 P CB -0.169 31.447 31.700 -0.141 0.000 0.794 121 G N -1.652 107.195 108.800 0.079 0.000 2.776 121 G HA2 -0.125 3.834 3.960 -0.001 0.000 0.209 121 G HA3 -0.125 3.834 3.960 -0.001 0.000 0.209 121 G C 0.847 175.835 174.900 0.147 0.000 1.145 121 G CA 0.390 45.550 45.100 0.100 0.000 0.791 121 G HN 0.251 nan 8.290 nan 0.000 0.530 122 D N -0.951 119.580 120.400 0.219 0.000 2.469 122 D HA 0.112 4.752 4.640 -0.001 0.000 0.213 122 D C -0.486 176.029 176.300 0.358 0.000 1.135 122 D CA -0.315 53.840 54.000 0.258 0.000 0.834 122 D CB 0.593 41.558 40.800 0.276 0.000 1.009 122 D HN 0.207 nan 8.370 nan 0.000 0.507 123 F N 1.736 121.775 119.950 0.148 0.000 2.627 123 F HA 0.406 4.936 4.527 0.006 0.000 0.329 123 F C 0.779 176.693 175.800 0.189 0.000 1.378 123 F CA -0.833 57.276 58.000 0.180 0.000 1.134 123 F CB 0.519 39.678 39.000 0.265 0.000 1.229 123 F HN -0.255 nan 8.300 nan 0.000 0.537 124 G N 0.369 109.206 108.800 0.062 0.000 2.563 124 G HA2 0.400 4.359 3.960 -0.001 0.000 0.283 124 G HA3 0.400 4.359 3.960 -0.001 0.000 0.283 124 G C 0.997 175.781 174.900 -0.195 0.000 1.309 124 G CA -0.031 45.052 45.100 -0.029 0.000 1.022 124 G HN 0.482 nan 8.290 nan 0.000 0.501 125 A N -0.377 122.357 122.820 -0.143 0.000 1.933 125 A HA -0.069 4.251 4.320 -0.001 0.000 0.218 125 A C 1.979 179.454 177.584 -0.182 0.000 1.175 125 A CA 2.378 54.307 52.037 -0.179 0.000 0.628 125 A CB -0.657 18.278 19.000 -0.109 0.000 0.814 125 A HN 0.670 nan 8.150 nan 0.000 0.444 126 D N 0.674 120.994 120.400 -0.134 0.000 2.084 126 D HA -0.014 4.626 4.640 -0.001 0.000 0.194 126 D C 1.877 178.092 176.300 -0.142 0.000 0.990 126 D CA 1.441 55.373 54.000 -0.113 0.000 0.826 126 D CB -0.679 40.075 40.800 -0.077 0.000 0.971 126 D HN 0.377 nan 8.370 nan 0.000 0.453 127 A N 0.077 122.803 122.820 -0.156 0.000 1.933 127 A HA -0.227 4.093 4.320 -0.001 0.000 0.218 127 A C 2.239 179.641 177.584 -0.305 0.000 1.175 127 A CA 1.651 53.608 52.037 -0.132 0.000 0.628 127 A CB -0.812 18.174 19.000 -0.023 0.000 0.814 127 A HN 0.253 nan 8.150 nan 0.000 0.444 128 Q N -0.998 118.410 119.800 -0.653 0.000 2.119 128 Q HA -0.077 4.263 4.340 -0.001 0.000 0.201 128 Q C 2.137 177.940 176.000 -0.328 0.000 0.972 128 Q CA 1.129 56.398 55.803 -0.890 0.000 0.847 128 Q CB -0.356 27.877 28.738 -0.841 0.000 0.903 128 Q HN 0.674 nan 8.270 nan 0.000 0.433 129 G N 0.072 108.729 108.800 -0.239 0.000 2.408 129 G HA2 -0.224 3.736 3.960 -0.001 0.000 0.217 129 G HA3 -0.224 3.736 3.960 -0.001 0.000 0.217 129 G C 1.388 176.220 174.900 -0.113 0.000 1.150 129 G CA 0.777 45.792 45.100 -0.141 0.000 0.776 129 G HN 0.433 nan 8.290 nan 0.000 0.542 130 A N 0.354 123.102 122.820 -0.121 0.000 1.898 130 A HA 0.068 4.387 4.320 -0.001 0.000 0.216 130 A C 2.296 179.834 177.584 -0.075 0.000 1.181 130 A CA 2.023 53.987 52.037 -0.122 0.000 0.620 130 A CB -0.307 18.630 19.000 -0.105 0.000 0.819 130 A HN 0.403 nan 8.150 nan 0.000 0.442 131 M N 0.029 119.643 119.600 0.023 0.000 2.319 131 M HA -0.038 4.441 4.480 -0.001 0.000 0.265 131 M C 1.579 177.927 176.300 0.080 0.000 1.068 131 M CA 1.849 57.224 55.300 0.125 0.000 1.118 131 M CB -0.605 32.217 32.600 0.370 0.000 1.395 131 M HN 0.490 nan 8.290 nan 0.000 0.435 132 N N -0.052 118.672 118.700 0.040 0.000 2.120 132 N HA -0.162 4.578 4.740 -0.001 0.000 0.188 132 N C 1.520 177.038 175.510 0.014 0.000 1.024 132 N CA 1.545 54.617 53.050 0.037 0.000 0.852 132 N CB 0.028 38.522 38.487 0.011 0.000 1.003 132 N HN 0.362 nan 8.380 nan 0.000 0.424 133 K N -0.251 120.126 120.400 -0.038 0.000 2.057 133 K HA -0.052 4.268 4.320 -0.001 0.000 0.207 133 K C 1.975 178.543 176.600 -0.053 0.000 1.049 133 K CA 1.187 57.437 56.287 -0.062 0.000 0.931 133 K CB -0.171 32.244 32.500 -0.142 0.000 0.714 133 K HN 0.235 nan 8.250 nan 0.000 0.440 134 A N 1.277 124.038 122.820 -0.097 0.000 1.930 134 A HA -0.085 4.235 4.320 -0.001 0.000 0.217 134 A C 2.046 179.692 177.584 0.103 0.000 1.175 134 A CA 1.065 53.075 52.037 -0.046 0.000 0.627 134 A CB -0.466 18.467 19.000 -0.111 0.000 0.815 134 A HN 0.158 nan 8.150 nan 0.000 0.443 135 L N -1.047 120.230 121.223 0.090 0.000 2.217 135 L HA -0.126 4.213 4.340 -0.001 0.000 0.211 135 L C 2.508 179.511 176.870 0.221 0.000 1.107 135 L CA 1.460 56.388 54.840 0.146 0.000 0.783 135 L CB -0.332 41.796 42.059 0.115 0.000 0.919 135 L HN 0.572 nan 8.230 nan 0.000 0.442 136 E N 0.575 120.856 120.200 0.135 0.000 2.072 136 E HA -0.242 4.108 4.350 -0.001 0.000 0.190 136 E C 2.187 178.851 176.600 0.106 0.000 0.982 136 E CA 0.768 57.229 56.400 0.101 0.000 0.803 136 E CB 0.058 29.791 29.700 0.055 0.000 0.755 136 E HN 0.288 nan 8.360 nan 0.000 0.453 137 L N 0.340 121.646 121.223 0.140 0.000 2.017 137 L HA -0.127 4.213 4.340 -0.001 0.000 0.208 137 L C 2.122 179.119 176.870 0.211 0.000 1.073 137 L CA 1.818 56.770 54.840 0.186 0.000 0.745 137 L CB -0.640 41.569 42.059 0.250 0.000 0.894 137 L HN 0.286 nan 8.230 nan 0.000 0.432 138 F N 0.439 120.413 119.950 0.042 0.000 2.069 138 F HA -0.245 4.281 4.527 -0.003 0.000 0.298 138 F C 2.521 178.275 175.800 -0.075 0.000 1.113 138 F CA 1.858 59.810 58.000 -0.080 0.000 1.214 138 F CB -0.275 38.672 39.000 -0.088 0.000 0.978 138 F HN -0.019 nan 8.300 nan 0.000 0.474 139 R N 0.304 120.711 120.500 -0.155 0.000 2.096 139 R HA -0.177 4.163 4.340 -0.001 0.000 0.235 139 R C 2.245 178.391 176.300 -0.257 0.000 1.127 139 R CA 1.659 57.578 56.100 -0.302 0.000 0.968 139 R CB -0.524 29.734 30.300 -0.069 0.000 0.861 139 R HN 0.293 nan 8.270 nan 0.000 0.440 140 K N 0.775 121.103 120.400 -0.120 0.000 2.057 140 K HA -0.149 4.171 4.320 -0.001 0.000 0.207 140 K C 1.504 178.041 176.600 -0.105 0.000 1.049 140 K CA 1.748 57.985 56.287 -0.083 0.000 0.931 140 K CB 0.037 32.527 32.500 -0.016 0.000 0.714 140 K HN -0.001 nan 8.250 nan 0.000 0.440 141 D N 0.253 120.594 120.400 -0.097 0.000 2.117 141 D HA -0.114 4.526 4.640 -0.001 0.000 0.198 141 D C 1.788 177.978 176.300 -0.182 0.000 0.982 141 D CA 0.823 54.783 54.000 -0.065 0.000 0.828 141 D CB 0.005 40.847 40.800 0.070 0.000 0.967 141 D HN 0.116 nan 8.370 nan 0.000 0.464 142 I N 1.073 121.421 120.570 -0.369 0.000 2.127 142 I HA -0.268 3.901 4.170 -0.001 0.000 0.241 142 I C 2.416 178.221 176.117 -0.519 0.000 1.075 142 I CA 1.096 62.080 61.300 -0.527 0.000 1.334 142 I CB -1.059 36.466 38.000 -0.791 0.000 1.040 142 I HN -0.066 nan 8.210 nan 0.000 0.405 143 A N 0.871 123.446 122.820 -0.410 0.000 1.948 143 A HA -0.185 4.134 4.320 -0.001 0.000 0.220 143 A C 2.491 180.034 177.584 -0.068 0.000 1.177 143 A CA 2.256 54.141 52.037 -0.253 0.000 0.636 143 A CB -0.728 18.185 19.000 -0.144 0.000 0.815 143 A HN 0.483 nan 8.150 nan 0.000 0.449 144 A N -1.177 121.604 122.820 -0.065 0.000 2.016 144 A HA -0.001 4.319 4.320 -0.001 0.000 0.217 144 A C 2.065 179.669 177.584 0.034 0.000 1.162 144 A CA 1.277 53.312 52.037 -0.004 0.000 0.662 144 A CB -0.222 18.770 19.000 -0.015 0.000 0.812 144 A HN 0.385 nan 8.150 nan 0.000 0.450 145 K N -1.032 119.379 120.400 0.020 0.000 2.155 145 K HA -0.060 4.260 4.320 -0.001 0.000 0.203 145 K C 1.648 178.359 176.600 0.185 0.000 1.052 145 K CA 0.980 57.309 56.287 0.070 0.000 0.948 145 K CB -0.351 32.178 32.500 0.048 0.000 0.728 145 K HN 0.757 nan 8.250 nan 0.000 0.448 146 Y N 1.298 121.607 120.300 0.016 0.000 2.128 146 Y HA -0.259 4.291 4.550 0.000 0.000 0.284 146 Y C 2.526 178.463 175.900 0.062 0.000 1.154 146 Y CA 0.934 59.077 58.100 0.072 0.000 1.149 146 Y CB 0.110 38.634 38.460 0.107 0.000 0.976 146 Y HN 0.076 nan 8.280 nan 0.000 0.505 147 K N 0.398 120.913 120.400 0.191 0.000 2.002 147 K HA -0.256 4.063 4.320 -0.001 0.000 0.209 147 K C 1.941 178.579 176.600 0.062 0.000 1.048 147 K CA 1.834 58.172 56.287 0.085 0.000 0.930 147 K CB -0.320 32.210 32.500 0.051 0.000 0.714 147 K HN 0.436 nan 8.250 nan 0.000 0.438 148 E N 1.145 121.383 120.200 0.063 0.000 2.219 148 E HA -0.215 4.135 4.350 -0.001 0.000 0.198 148 E C 1.386 178.011 176.600 0.041 0.000 0.998 148 E CA 1.101 57.527 56.400 0.043 0.000 0.818 148 E CB -0.112 29.609 29.700 0.035 0.000 0.741 148 E HN 0.303 nan 8.360 nan 0.000 0.477 149 L N -0.184 121.074 121.223 0.059 0.000 2.607 149 L HA 0.281 4.621 4.340 -0.001 0.000 0.228 149 L C 1.234 178.120 176.870 0.027 0.000 1.123 149 L CA 0.328 55.189 54.840 0.034 0.000 0.890 149 L CB 0.268 42.343 42.059 0.027 0.000 1.103 149 L HN 0.467 nan 8.230 nan 0.000 0.468 150 G N -0.176 108.647 108.800 0.039 0.000 2.132 150 G HA2 -0.372 3.588 3.960 -0.001 0.000 0.234 150 G HA3 -0.372 3.588 3.960 -0.001 0.000 0.234 150 G C 0.324 175.261 174.900 0.061 0.000 0.989 150 G CA 0.642 45.760 45.100 0.030 0.000 0.676 150 G HN 0.462 nan 8.290 nan 0.000 0.522 151 Y N 0.606 120.845 120.300 -0.102 0.000 2.472 151 Y HA 0.418 4.968 4.550 -0.000 0.000 0.288 151 Y C 1.054 176.884 175.900 -0.118 0.000 1.154 151 Y CA 1.550 59.544 58.100 -0.176 0.000 1.238 151 Y CB 0.661 38.887 38.460 -0.389 0.000 1.287 151 Y HN 0.825 nan 8.280 nan 0.000 0.524 152 Q N 0.000 119.723 119.800 -0.129 0.000 2.315 152 Q HA 0.000 4.340 4.340 -0.001 0.000 0.214 152 Q CA 0.000 55.708 55.803 -0.159 0.000 1.022 152 Q CB 0.000 28.484 28.738 -0.424 0.000 1.108 152 Q HN 0.000 nan 8.270 nan 0.000 0.481