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 3kkc_1_B DATA FIRST_RESID -2 DATA SEQUENCE SNAXVKDRQI QKTKVAIYNA FISLLQENDY SKITVQDVIG LANVGRSTFY DATA SEQUENCE SHYESKEVLL KELCEDLFHH LFKQGRDVTF EEYLVHILKH FEQNQDSIAT DATA SEQUENCE LLLSDDPYFL LRFRSELEHD VYPRLREEYI TKVDIPEDFL KQFLLSSFIE DATA SEQUENCE TLKWWLHQRQ KXTVEDLLKY YLTXVER 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 -2 S HA 0.000 nan 4.470 nan 0.000 0.327 -2 S C 0.000 174.599 174.600 -0.002 0.000 1.055 -2 S CA 0.000 58.199 58.200 -0.002 0.000 1.107 -2 S CB 0.000 63.198 63.200 -0.003 0.000 0.593 -1 N N 1.303 120.002 118.700 -0.002 0.000 2.373 -1 N HA 0.204 4.945 4.740 0.002 0.000 0.181 -1 N C 0.677 176.186 175.510 -0.002 0.000 1.082 -1 N CA 0.333 53.382 53.050 -0.002 0.000 0.885 -1 N CB 0.033 38.519 38.487 -0.002 0.000 0.977 -1 N HN 0.500 nan 8.380 nan 0.000 0.462 3 K N 0.796 121.195 120.400 -0.001 0.000 2.001 3 K HA -0.167 4.154 4.320 0.002 0.000 0.208 3 K C 1.638 178.240 176.600 0.003 0.000 1.048 3 K CA 2.235 58.523 56.287 0.002 0.000 0.932 3 K CB -0.228 32.272 32.500 0.001 0.000 0.715 3 K HN 0.539 nan 8.250 nan 0.000 0.437 4 D N 0.303 120.702 120.400 -0.002 0.000 2.106 4 D HA -0.176 4.465 4.640 0.002 0.000 0.191 4 D C 1.825 178.118 176.300 -0.011 0.000 0.997 4 D CA 1.453 55.449 54.000 -0.006 0.000 0.834 4 D CB 0.121 40.914 40.800 -0.011 0.000 0.956 4 D HN 0.049 nan 8.370 nan 0.000 0.448 5 R N -0.578 119.916 120.500 -0.011 0.000 2.117 5 R HA -0.161 4.180 4.340 0.002 0.000 0.243 5 R C 2.263 178.556 176.300 -0.012 0.000 1.143 5 R CA 1.236 57.328 56.100 -0.014 0.000 0.968 5 R CB -0.088 30.206 30.300 -0.010 0.000 0.863 5 R HN 0.328 nan 8.270 nan 0.000 0.444 6 Q N 0.046 119.845 119.800 -0.002 0.000 2.123 6 Q HA -0.050 4.291 4.340 0.002 0.000 0.199 6 Q C 2.144 178.152 176.000 0.013 0.000 0.966 6 Q CA 0.869 56.675 55.803 0.006 0.000 0.845 6 Q CB -0.048 28.698 28.738 0.014 0.000 0.907 6 Q HN 0.277 nan 8.270 nan 0.000 0.439 7 I N 1.010 121.592 120.570 0.019 0.000 2.099 7 I HA -0.282 3.889 4.170 0.002 0.000 0.239 7 I C 2.182 178.252 176.117 -0.078 0.000 1.066 7 I CA 1.411 62.732 61.300 0.035 0.000 1.324 7 I CB -1.304 36.725 38.000 0.049 0.000 1.037 7 I HN 0.192 nan 8.210 nan 0.000 0.401 8 Q N 0.694 120.448 119.800 -0.076 0.000 2.112 8 Q HA -0.208 4.133 4.340 0.002 0.000 0.206 8 Q C 2.256 178.197 176.000 -0.098 0.000 0.987 8 Q CA 1.576 57.316 55.803 -0.105 0.000 0.858 8 Q CB -0.436 28.260 28.738 -0.071 0.000 0.905 8 Q HN 0.309 nan 8.270 nan 0.000 0.420 9 K N -0.563 119.802 120.400 -0.057 0.000 2.097 9 K HA -0.055 4.266 4.320 0.002 0.000 0.205 9 K C 1.854 178.434 176.600 -0.034 0.000 1.050 9 K CA 1.347 57.612 56.287 -0.037 0.000 0.938 9 K CB -0.046 32.444 32.500 -0.015 0.000 0.718 9 K HN 0.243 nan 8.250 nan 0.000 0.442 10 T N 1.091 115.620 114.554 -0.042 0.000 2.737 10 T HA -0.074 4.278 4.350 0.002 0.000 0.265 10 T C 1.843 176.485 174.700 -0.097 0.000 1.038 10 T CA 1.132 63.219 62.100 -0.022 0.000 1.144 10 T CB 0.012 68.915 68.868 0.058 0.000 0.866 10 T HN 0.271 nan 8.240 nan 0.000 0.434 11 K N 0.591 120.810 120.400 -0.302 0.000 2.020 11 K HA -0.132 4.189 4.320 0.002 0.000 0.212 11 K C 2.417 178.984 176.600 -0.055 0.000 1.050 11 K CA 1.749 57.822 56.287 -0.356 0.000 0.929 11 K CB -0.463 31.727 32.500 -0.517 0.000 0.714 11 K HN 0.341 nan 8.250 nan 0.000 0.443 12 V N -1.369 118.512 119.914 -0.055 0.000 2.667 12 V HA -0.026 4.095 4.120 0.002 0.000 0.252 12 V C 2.002 178.159 176.094 0.106 0.000 1.065 12 V CA 1.640 63.951 62.300 0.018 0.000 1.083 12 V CB -0.348 31.441 31.823 -0.057 0.000 0.692 12 V HN 0.267 nan 8.190 nan 0.000 0.468 13 A N 0.951 123.809 122.820 0.062 0.000 1.940 13 A HA -0.119 4.202 4.320 0.002 0.000 0.219 13 A C 2.142 179.802 177.584 0.127 0.000 1.176 13 A CA 2.400 54.485 52.037 0.080 0.000 0.631 13 A CB -0.686 18.346 19.000 0.055 0.000 0.814 13 A HN 0.638 nan 8.150 nan 0.000 0.446 14 I N -2.451 118.219 120.570 0.165 0.000 2.233 14 I HA -0.217 3.954 4.170 0.002 0.000 0.243 14 I C 2.412 178.670 176.117 0.235 0.000 1.093 14 I CA 1.590 63.023 61.300 0.223 0.000 1.380 14 I CB -0.508 37.676 38.000 0.307 0.000 1.067 14 I HN 0.504 nan 8.210 nan 0.000 0.413 15 Y N 2.237 122.608 120.300 0.117 0.000 2.151 15 Y HA -0.350 4.201 4.550 0.002 0.000 0.284 15 Y C 2.414 178.378 175.900 0.107 0.000 1.166 15 Y CA 1.896 60.055 58.100 0.098 0.000 1.163 15 Y CB -0.226 38.283 38.460 0.082 0.000 0.974 15 Y HN 0.208 nan 8.280 nan 0.000 0.511 16 N N 0.409 119.271 118.700 0.270 0.000 2.106 16 N HA -0.161 4.580 4.740 0.002 0.000 0.188 16 N C 2.043 177.579 175.510 0.044 0.000 1.029 16 N CA 1.398 54.532 53.050 0.139 0.000 0.848 16 N CB -0.901 37.659 38.487 0.122 0.000 1.007 16 N HN 0.521 nan 8.380 nan 0.000 0.423 17 A N 0.985 123.850 122.820 0.075 0.000 1.892 17 A HA -0.192 4.129 4.320 0.002 0.000 0.218 17 A C 2.139 179.749 177.584 0.044 0.000 1.188 17 A CA 1.272 53.341 52.037 0.053 0.000 0.631 17 A CB -1.083 17.968 19.000 0.085 0.000 0.822 17 A HN 0.284 nan 8.150 nan 0.000 0.447 18 F N 0.651 120.542 119.950 -0.098 0.000 2.069 18 F HA -0.193 4.335 4.527 0.002 0.000 0.298 18 F C 2.023 177.711 175.800 -0.186 0.000 1.113 18 F CA 1.665 59.576 58.000 -0.148 0.000 1.214 18 F CB -0.498 38.377 39.000 -0.209 0.000 0.978 18 F HN 0.202 nan 8.300 nan 0.000 0.474 19 I N -0.714 119.655 120.570 -0.334 0.000 2.151 19 I HA -0.389 3.782 4.170 0.002 0.000 0.243 19 I C 2.780 178.716 176.117 -0.301 0.000 1.080 19 I CA 1.733 62.795 61.300 -0.398 0.000 1.339 19 I CB -0.886 36.941 38.000 -0.289 0.000 1.039 19 I HN 0.230 nan 8.210 nan 0.000 0.409 20 S N 0.923 116.510 115.700 -0.187 0.000 2.353 20 S HA -0.172 4.299 4.470 0.002 0.000 0.222 20 S C 2.066 176.566 174.600 -0.167 0.000 1.035 20 S CA 1.451 59.563 58.200 -0.145 0.000 1.025 20 S CB -0.392 62.757 63.200 -0.084 0.000 0.902 20 S HN 0.328 nan 8.310 nan 0.000 0.440 21 L N 0.804 121.926 121.223 -0.170 0.000 2.127 21 L HA -0.103 4.239 4.340 0.002 0.000 0.211 21 L C 2.143 178.876 176.870 -0.227 0.000 1.089 21 L CA 0.565 55.305 54.840 -0.167 0.000 0.757 21 L CB -0.413 41.571 42.059 -0.125 0.000 0.899 21 L HN 0.326 nan 8.230 nan 0.000 0.434 22 L N -0.470 120.547 121.223 -0.345 0.000 2.465 22 L HA -0.154 4.187 4.340 0.002 0.000 0.224 22 L C 2.386 179.097 176.870 -0.266 0.000 1.145 22 L CA 1.362 55.986 54.840 -0.361 0.000 0.834 22 L CB -0.876 40.863 42.059 -0.533 0.000 0.944 22 L HN 0.320 nan 8.230 nan 0.000 0.451 23 Q N -1.144 118.520 119.800 -0.227 0.000 2.291 23 Q HA -0.134 4.207 4.340 0.002 0.000 0.205 23 Q C 1.251 177.159 176.000 -0.153 0.000 0.970 23 Q CA 1.198 56.888 55.803 -0.188 0.000 0.876 23 Q CB 0.472 29.113 28.738 -0.162 0.000 0.935 23 Q HN 0.497 nan 8.270 nan 0.000 0.455 24 E N -0.600 119.516 120.200 -0.139 0.000 2.907 24 E HA 0.113 4.464 4.350 0.002 0.000 0.197 24 E C -0.020 176.521 176.600 -0.098 0.000 1.150 24 E CA -0.260 56.076 56.400 -0.107 0.000 1.134 24 E CB -0.565 29.081 29.700 -0.091 0.000 2.214 24 E HN 0.248 nan 8.360 nan 0.000 0.541 25 N N 2.539 121.182 118.700 -0.094 0.000 2.329 25 N HA -0.029 4.712 4.740 0.002 0.000 0.237 25 N C -0.434 175.020 175.510 -0.093 0.000 1.258 25 N CA 0.581 53.581 53.050 -0.084 0.000 0.866 25 N CB 0.347 38.784 38.487 -0.084 0.000 1.102 25 N HN 0.242 nan 8.380 nan 0.000 0.440 26 D N -0.140 120.222 120.400 -0.062 0.000 2.384 26 D HA 0.003 4.644 4.640 0.002 0.000 0.250 26 D C 0.726 177.025 176.300 -0.001 0.000 1.029 26 D CA -0.592 53.386 54.000 -0.036 0.000 0.990 26 D CB 0.233 41.032 40.800 -0.002 0.000 1.175 26 D HN 0.528 nan 8.370 nan 0.000 0.532 27 Y N 1.070 121.332 120.300 -0.064 0.000 2.102 27 Y HA -0.290 4.261 4.550 0.002 0.000 0.280 27 Y C 2.322 178.238 175.900 0.026 0.000 1.178 27 Y CA 3.208 61.299 58.100 -0.016 0.000 1.146 27 Y CB -0.550 37.926 38.460 0.028 0.000 0.968 27 Y HN 0.437 nan 8.280 nan 0.000 0.504 28 S N -0.502 115.133 115.700 -0.108 0.000 2.447 28 S HA -0.185 4.286 4.470 0.002 0.000 0.233 28 S C 1.852 176.342 174.600 -0.185 0.000 1.006 28 S CA 1.277 59.358 58.200 -0.198 0.000 0.957 28 S CB -0.439 62.768 63.200 0.012 0.000 0.773 28 S HN 0.585 nan 8.310 nan 0.000 0.507 29 K N 0.362 120.682 120.400 -0.134 0.000 2.374 29 K HA 0.333 4.654 4.320 0.002 0.000 0.196 29 K C -0.156 176.377 176.600 -0.112 0.000 1.023 29 K CA -0.197 56.031 56.287 -0.099 0.000 1.103 29 K CB 0.115 32.578 32.500 -0.061 0.000 0.848 29 K HN 0.425 nan 8.250 nan 0.000 0.528 30 I N 1.936 122.414 120.570 -0.154 0.000 2.428 30 I HA 0.091 4.262 4.170 0.002 0.000 0.296 30 I C 0.245 176.285 176.117 -0.127 0.000 0.985 30 I CA -0.486 60.744 61.300 -0.117 0.000 1.260 30 I CB 1.841 39.800 38.000 -0.068 0.000 1.389 30 I HN 0.077 nan 8.210 nan 0.000 0.484 31 T N 1.546 116.037 114.554 -0.105 0.000 2.907 31 T HA 0.344 4.695 4.350 0.002 0.000 0.290 31 T C 0.867 175.453 174.700 -0.190 0.000 1.066 31 T CA -0.801 61.220 62.100 -0.132 0.000 1.012 31 T CB 1.805 70.607 68.868 -0.110 0.000 1.184 31 T HN 0.192 nan 8.240 nan 0.000 0.522 32 V N 1.442 121.183 119.914 -0.287 0.000 2.407 32 V HA -0.228 3.893 4.120 0.002 0.000 0.248 32 V C 2.854 178.725 176.094 -0.370 0.000 1.055 32 V CA 1.978 63.950 62.300 -0.547 0.000 1.049 32 V CB -1.251 30.179 31.823 -0.656 0.000 0.662 32 V HN 0.885 nan 8.190 nan 0.000 0.455 33 Q N 0.258 119.931 119.800 -0.212 0.000 2.029 33 Q HA -0.286 4.055 4.340 0.002 0.000 0.209 33 Q C 1.995 177.927 176.000 -0.114 0.000 0.999 33 Q CA 2.089 57.812 55.803 -0.133 0.000 0.857 33 Q CB -0.498 28.188 28.738 -0.087 0.000 0.926 33 Q HN 0.636 nan 8.270 nan 0.000 0.415 34 D N 0.275 120.612 120.400 -0.104 0.000 2.144 34 D HA -0.095 4.546 4.640 0.002 0.000 0.200 34 D C 2.113 178.379 176.300 -0.056 0.000 0.978 34 D CA 0.981 54.938 54.000 -0.071 0.000 0.833 34 D CB -0.206 40.556 40.800 -0.063 0.000 0.961 34 D HN 0.097 nan 8.370 nan 0.000 0.470 35 V N 2.190 122.058 119.914 -0.076 0.000 2.358 35 V HA -0.192 3.929 4.120 0.002 0.000 0.246 35 V C 2.583 178.674 176.094 -0.005 0.000 1.047 35 V CA 1.391 63.682 62.300 -0.016 0.000 1.035 35 V CB -0.597 31.222 31.823 -0.007 0.000 0.658 35 V HN 0.278 nan 8.190 nan 0.000 0.452 36 I N -0.886 119.639 120.570 -0.074 0.000 2.500 36 I HA 0.135 4.307 4.170 0.002 0.000 0.252 36 I C 2.333 178.446 176.117 -0.006 0.000 1.142 36 I CA 1.531 62.819 61.300 -0.020 0.000 1.451 36 I CB -1.033 36.928 38.000 -0.064 0.000 1.093 36 I HN 0.173 nan 8.210 nan 0.000 0.430 37 G N 1.945 110.728 108.800 -0.027 0.000 2.440 37 G HA2 -0.181 3.780 3.960 0.002 0.000 0.218 37 G HA3 -0.181 3.780 3.960 0.002 0.000 0.218 37 G C 1.700 176.598 174.900 -0.004 0.000 1.154 37 G CA 0.923 46.013 45.100 -0.017 0.000 0.767 37 G HN 0.433 nan 8.290 nan 0.000 0.552 38 L N 0.222 121.444 121.223 -0.001 0.000 2.127 38 L HA 0.213 4.554 4.340 0.002 0.000 0.203 38 L C 3.051 179.936 176.870 0.024 0.000 1.080 38 L CA 0.964 55.808 54.840 0.006 0.000 0.768 38 L CB -0.099 41.961 42.059 0.001 0.000 0.924 38 L HN 0.289 nan 8.230 nan 0.000 0.444 39 A N -0.525 122.322 122.820 0.045 0.000 2.206 39 A HA -0.141 4.180 4.320 0.002 0.000 0.211 39 A C 0.874 178.492 177.584 0.057 0.000 1.158 39 A CA 0.656 52.733 52.037 0.068 0.000 0.761 39 A CB -0.620 18.448 19.000 0.115 0.000 0.801 39 A HN 0.690 nan 8.150 nan 0.000 0.473 40 N N -1.245 117.479 118.700 0.040 0.000 2.671 40 N HA -0.143 4.598 4.740 0.002 0.000 0.261 40 N C -0.816 174.721 175.510 0.045 0.000 1.053 40 N CA 0.912 53.982 53.050 0.033 0.000 0.732 40 N CB -1.328 37.174 38.487 0.025 0.000 0.887 40 N HN 0.272 nan 8.380 nan 0.000 0.546 41 V N -0.651 119.296 119.914 0.055 0.000 3.159 41 V HA 0.836 4.957 4.120 0.002 0.000 0.308 41 V C 1.214 177.346 176.094 0.064 0.000 1.190 41 V CA -0.608 61.736 62.300 0.074 0.000 1.037 41 V CB 2.023 33.919 31.823 0.121 0.000 1.060 41 V HN 0.376 nan 8.190 nan 0.000 0.437 42 G N 0.287 109.128 108.800 0.069 0.000 2.503 42 G HA2 0.390 4.351 3.960 0.002 0.000 0.257 42 G HA3 0.390 4.351 3.960 0.002 0.000 0.257 42 G C 0.484 175.437 174.900 0.088 0.000 1.214 42 G CA -0.329 44.809 45.100 0.063 0.000 0.839 42 G HN 0.749 nan 8.290 nan 0.000 0.559 43 R N 0.077 120.626 120.500 0.082 0.000 2.096 43 R HA -0.132 4.209 4.340 0.002 0.000 0.235 43 R C 2.968 179.418 176.300 0.250 0.000 1.127 43 R CA 1.797 57.971 56.100 0.124 0.000 0.968 43 R CB -0.074 30.318 30.300 0.153 0.000 0.861 43 R HN 0.648 nan 8.270 nan 0.000 0.440 44 S N -0.524 115.290 115.700 0.190 0.000 2.382 44 S HA -0.174 4.297 4.470 0.002 0.000 0.228 44 S C 2.082 176.756 174.600 0.124 0.000 1.027 44 S CA 1.685 59.993 58.200 0.180 0.000 0.991 44 S CB -0.509 62.746 63.200 0.092 0.000 0.823 44 S HN 0.418 nan 8.310 nan 0.000 0.469 45 T N 0.517 115.119 114.554 0.081 0.000 2.851 45 T HA -0.032 4.319 4.350 0.002 0.000 0.262 45 T C 1.474 176.178 174.700 0.006 0.000 1.043 45 T CA 0.954 63.053 62.100 -0.000 0.000 1.140 45 T CB -0.791 68.091 68.868 0.023 0.000 0.872 45 T HN 0.388 nan 8.240 nan 0.000 0.446 46 F N 0.535 120.455 119.950 -0.050 0.000 2.147 46 F HA -0.136 4.392 4.527 0.002 0.000 0.301 46 F C 1.577 177.288 175.800 -0.148 0.000 1.084 46 F CA 1.495 59.437 58.000 -0.096 0.000 1.268 46 F CB -0.312 38.541 39.000 -0.246 0.000 1.009 46 F HN 0.242 nan 8.300 nan 0.000 0.486 47 Y N 0.008 120.413 120.300 0.174 0.000 2.519 47 Y HA -0.013 4.539 4.550 0.002 0.000 0.287 47 Y C 2.633 178.475 175.900 -0.096 0.000 1.128 47 Y CA 0.822 58.971 58.100 0.083 0.000 1.282 47 Y CB -0.717 37.835 38.460 0.154 0.000 1.027 47 Y HN 0.136 nan 8.280 nan 0.000 0.551 48 S N -1.797 113.859 115.700 -0.074 0.000 2.562 48 S HA -0.054 4.418 4.470 0.002 0.000 0.221 48 S C 1.214 175.582 174.600 -0.388 0.000 0.975 48 S CA 0.693 58.763 58.200 -0.216 0.000 0.918 48 S CB -0.270 62.760 63.200 -0.283 0.000 0.772 48 S HN 0.435 nan 8.310 nan 0.000 0.531 49 H N -0.360 118.523 119.070 -0.312 0.000 2.460 49 H HA 0.373 4.930 4.556 0.002 0.000 0.297 49 H C -0.595 174.222 175.328 -0.852 0.000 1.023 49 H CA 0.275 55.958 56.048 -0.609 0.000 1.321 49 H CB 0.235 29.549 29.762 -0.747 0.000 1.455 49 H HN 0.402 nan 8.280 nan 0.000 0.539 50 Y N 0.824 120.919 120.300 -0.343 0.000 2.386 50 Y HA 0.160 4.711 4.550 0.002 0.000 0.334 50 Y C 1.369 177.195 175.900 -0.124 0.000 1.002 50 Y CA -1.127 56.770 58.100 -0.340 0.000 1.068 50 Y CB 1.777 39.846 38.460 -0.651 0.000 1.203 50 Y HN -0.014 nan 8.280 nan 0.000 0.443 51 E N 1.883 122.187 120.200 0.173 0.000 2.171 51 E HA -0.133 4.218 4.350 0.002 0.000 0.197 51 E C -0.079 176.740 176.600 0.366 0.000 0.997 51 E CA 1.602 58.139 56.400 0.228 0.000 0.810 51 E CB 0.358 30.140 29.700 0.137 0.000 0.738 51 E HN 0.725 nan 8.360 nan 0.000 0.467 52 S N -2.120 113.775 115.700 0.325 0.000 2.655 52 S HA 0.084 4.555 4.470 0.002 0.000 0.263 52 S C 0.222 174.948 174.600 0.210 0.000 1.091 52 S CA -0.306 58.108 58.200 0.357 0.000 0.865 52 S CB 0.465 63.801 63.200 0.226 0.000 1.146 52 S HN 0.132 nan 8.310 nan 0.000 0.482 53 K N 0.044 120.523 120.400 0.132 0.000 2.504 53 K HA 0.154 4.475 4.320 0.002 0.000 0.195 53 K C 1.215 177.799 176.600 -0.027 0.000 1.036 53 K CA 1.419 57.691 56.287 -0.024 0.000 0.984 53 K CB -0.163 32.310 32.500 -0.044 0.000 0.788 53 K HN 0.536 nan 8.250 nan 0.000 0.488 54 E N 0.702 120.923 120.200 0.036 0.000 2.086 54 E HA -0.102 4.249 4.350 0.002 0.000 0.190 54 E C 1.863 178.382 176.600 -0.134 0.000 0.975 54 E CA 0.940 57.335 56.400 -0.008 0.000 0.813 54 E CB 0.296 30.007 29.700 0.020 0.000 0.768 54 E HN 0.280 nan 8.360 nan 0.000 0.457 55 V N -0.310 119.556 119.914 -0.081 0.000 2.759 55 V HA -0.139 3.982 4.120 0.002 0.000 0.256 55 V C 1.776 177.757 176.094 -0.188 0.000 1.080 55 V CA 1.214 63.478 62.300 -0.060 0.000 1.101 55 V CB -0.332 31.533 31.823 0.070 0.000 0.698 55 V HN 0.208 nan 8.190 nan 0.000 0.477 56 L N -0.860 120.090 121.223 -0.455 0.000 2.044 56 L HA -0.029 4.313 4.340 0.002 0.000 0.205 56 L C 2.497 179.138 176.870 -0.381 0.000 1.075 56 L CA 1.714 56.109 54.840 -0.742 0.000 0.747 56 L CB -0.554 40.592 42.059 -1.521 0.000 0.903 56 L HN 0.411 nan 8.230 nan 0.000 0.435 57 L N 0.208 121.267 121.223 -0.274 0.000 2.042 57 L HA -0.251 4.090 4.340 0.002 0.000 0.210 57 L C 2.469 179.262 176.870 -0.128 0.000 1.076 57 L CA 1.816 56.591 54.840 -0.109 0.000 0.749 57 L CB -0.683 41.094 42.059 -0.471 0.000 0.893 57 L HN 0.172 nan 8.230 nan 0.000 0.432 58 K N -0.370 119.913 120.400 -0.194 0.000 1.969 58 K HA -0.224 4.097 4.320 0.002 0.000 0.216 58 K C 1.974 178.629 176.600 0.091 0.000 1.048 58 K CA 2.152 58.433 56.287 -0.010 0.000 0.948 58 K CB -0.272 32.225 32.500 -0.004 0.000 0.726 58 K HN 0.428 nan 8.250 nan 0.000 0.442 59 E N 0.412 120.651 120.200 0.064 0.000 2.085 59 E HA -0.231 4.120 4.350 0.002 0.000 0.194 59 E C 2.049 178.746 176.600 0.162 0.000 0.994 59 E CA 1.249 57.726 56.400 0.128 0.000 0.801 59 E CB -0.203 29.599 29.700 0.170 0.000 0.743 59 E HN 0.228 nan 8.360 nan 0.000 0.453 60 L N 0.867 122.162 121.223 0.119 0.000 2.081 60 L HA -0.206 4.135 4.340 0.002 0.000 0.212 60 L C 2.172 179.044 176.870 0.003 0.000 1.080 60 L CA 1.696 56.579 54.840 0.072 0.000 0.754 60 L CB -0.536 41.526 42.059 0.004 0.000 0.893 60 L HN 0.193 nan 8.230 nan 0.000 0.433 61 C N -0.292 119.017 119.300 0.014 0.000 2.466 61 C HA -0.088 4.374 4.460 0.002 0.000 0.278 61 C C 2.515 177.404 174.990 -0.167 0.000 1.288 61 C CA 0.794 59.730 59.018 -0.136 0.000 1.722 61 C CB -0.823 27.038 27.740 0.200 0.000 2.017 61 C HN 0.603 nan 8.230 nan 0.000 0.488 62 E N 0.980 121.228 120.200 0.079 0.000 2.160 62 E HA -0.207 4.144 4.350 0.002 0.000 0.195 62 E C 1.432 178.120 176.600 0.146 0.000 0.991 62 E CA 1.325 57.815 56.400 0.150 0.000 0.810 62 E CB -0.186 29.592 29.700 0.131 0.000 0.742 62 E HN 0.616 nan 8.360 nan 0.000 0.466 63 D N 0.433 120.896 120.400 0.104 0.000 2.103 63 D HA -0.104 4.537 4.640 0.002 0.000 0.199 63 D C 1.838 178.219 176.300 0.134 0.000 0.978 63 D CA 0.670 54.759 54.000 0.148 0.000 0.829 63 D CB -0.144 40.763 40.800 0.178 0.000 0.981 63 D HN 0.037 nan 8.370 nan 0.000 0.464 64 L N 0.110 121.314 121.223 -0.031 0.000 2.083 64 L HA -0.099 4.242 4.340 0.002 0.000 0.209 64 L C 2.021 178.950 176.870 0.099 0.000 1.083 64 L CA 1.279 56.076 54.840 -0.071 0.000 0.752 64 L CB -0.868 41.033 42.059 -0.265 0.000 0.899 64 L HN 0.002 nan 8.230 nan 0.000 0.433 65 F N -1.823 118.307 119.950 0.300 0.000 2.262 65 F HA -0.028 4.500 4.527 0.002 0.000 0.292 65 F C 2.690 178.740 175.800 0.416 0.000 1.081 65 F CA 0.615 58.885 58.000 0.449 0.000 1.355 65 F CB -1.236 38.098 39.000 0.558 0.000 1.069 65 F HN 0.176 nan 8.300 nan 0.000 0.506 66 H N -0.514 118.802 119.070 0.409 0.000 2.289 66 H HA -0.248 4.309 4.556 0.002 0.000 0.296 66 H C 2.350 177.827 175.328 0.248 0.000 1.091 66 H CA 2.629 58.852 56.048 0.293 0.000 1.274 66 H CB -0.573 29.317 29.762 0.214 0.000 1.364 66 H HN 0.273 nan 8.280 nan 0.000 0.490 67 H N -0.219 118.906 119.070 0.092 0.000 2.267 67 H HA -0.088 4.470 4.556 0.002 0.000 0.297 67 H C 2.539 177.814 175.328 -0.090 0.000 1.080 67 H CA 2.177 58.208 56.048 -0.029 0.000 1.278 67 H CB -0.524 29.238 29.762 -0.000 0.000 1.365 67 H HN 0.322 nan 8.280 nan 0.000 0.489 68 L N -1.007 120.052 121.223 -0.273 0.000 1.989 68 L HA -0.199 4.142 4.340 0.002 0.000 0.211 68 L C 1.816 178.310 176.870 -0.627 0.000 1.071 68 L CA 1.582 56.021 54.840 -0.669 0.000 0.749 68 L CB -0.440 41.109 42.059 -0.850 0.000 0.890 68 L HN 0.259 nan 8.230 nan 0.000 0.431 69 F N -0.834 119.151 119.950 0.058 0.000 2.350 69 F HA 0.085 4.613 4.527 0.002 0.000 0.253 69 F C 2.057 177.978 175.800 0.201 0.000 1.088 69 F CA -0.075 58.020 58.000 0.159 0.000 1.037 69 F CB -0.833 38.293 39.000 0.210 0.000 1.107 69 F HN -0.333 nan 8.300 nan 0.000 0.603 70 K N 1.415 122.066 120.400 0.419 0.000 2.678 70 K HA -0.106 4.215 4.320 0.002 0.000 0.194 70 K C 0.091 176.769 176.600 0.129 0.000 1.031 70 K CA 0.420 56.879 56.287 0.285 0.000 0.961 70 K CB -0.546 32.155 32.500 0.334 0.000 0.793 70 K HN 0.271 nan 8.250 nan 0.000 0.492 71 Q N 0.004 119.842 119.800 0.063 0.000 2.297 71 Q HA 0.048 4.389 4.340 0.002 0.000 0.267 71 Q C 0.691 176.743 176.000 0.086 0.000 1.006 71 Q CA 0.245 56.042 55.803 -0.010 0.000 0.896 71 Q CB 1.217 29.901 28.738 -0.091 0.000 1.186 71 Q HN 0.253 nan 8.270 nan 0.000 0.392 72 G N 4.175 113.010 108.800 0.059 0.000 3.414 72 G HA2 0.029 3.990 3.960 0.002 0.000 0.258 72 G HA3 0.029 3.990 3.960 0.002 0.000 0.258 72 G C 0.416 175.346 174.900 0.050 0.000 1.348 72 G CA -0.243 44.896 45.100 0.066 0.000 1.319 72 G HN 0.378 nan 8.290 nan 0.000 0.555 73 R N 0.299 120.830 120.500 0.052 0.000 2.643 73 R HA 0.073 4.414 4.340 0.002 0.000 0.270 73 R C -0.299 176.029 176.300 0.047 0.000 1.061 73 R CA -0.266 55.852 56.100 0.029 0.000 1.107 73 R CB 0.785 31.079 30.300 -0.010 0.000 0.999 73 R HN 0.030 nan 8.270 nan 0.000 0.460 74 D N 3.427 123.845 120.400 0.030 0.000 2.896 74 D HA 0.092 4.733 4.640 0.002 0.000 0.240 74 D C -0.580 175.743 176.300 0.038 0.000 1.193 74 D CA -0.130 53.890 54.000 0.032 0.000 0.983 74 D CB -0.068 40.746 40.800 0.023 0.000 1.074 74 D HN 0.269 nan 8.370 nan 0.000 0.496 75 V N -0.948 119.002 119.914 0.060 0.000 3.103 75 V HA 0.693 4.814 4.120 0.002 0.000 0.318 75 V C 0.589 176.736 176.094 0.088 0.000 1.114 75 V CA -0.925 61.419 62.300 0.073 0.000 1.020 75 V CB 1.167 33.042 31.823 0.088 0.000 1.085 75 V HN 0.244 nan 8.190 nan 0.000 0.446 76 T N -1.096 113.516 114.554 0.097 0.000 2.904 76 T HA 0.360 4.711 4.350 0.002 0.000 0.290 76 T C 0.644 175.455 174.700 0.185 0.000 1.018 76 T CA -0.030 62.145 62.100 0.125 0.000 1.075 76 T CB 0.799 69.735 68.868 0.113 0.000 0.986 76 T HN 0.738 nan 8.240 nan 0.000 0.523 77 F N 1.231 121.218 119.950 0.061 0.000 2.106 77 F HA -0.226 4.301 4.527 0.002 0.000 0.299 77 F C 2.343 178.259 175.800 0.194 0.000 1.082 77 F CA 2.380 60.432 58.000 0.087 0.000 1.244 77 F CB -0.272 38.774 39.000 0.076 0.000 0.997 77 F HN 0.926 nan 8.300 nan 0.000 0.486 78 E N -0.104 120.204 120.200 0.180 0.000 2.047 78 E HA -0.217 4.134 4.350 0.002 0.000 0.191 78 E C 2.080 178.708 176.600 0.048 0.000 0.987 78 E CA 1.460 57.913 56.400 0.088 0.000 0.799 78 E CB -0.293 29.510 29.700 0.173 0.000 0.752 78 E HN 0.620 nan 8.360 nan 0.000 0.449 79 E N -0.164 120.088 120.200 0.087 0.000 2.049 79 E HA -0.270 4.082 4.350 0.002 0.000 0.198 79 E C 1.958 178.614 176.600 0.092 0.000 1.007 79 E CA 1.479 57.928 56.400 0.082 0.000 0.809 79 E CB -0.462 29.287 29.700 0.082 0.000 0.749 79 E HN 0.367 nan 8.360 nan 0.000 0.450 80 Y N 1.185 121.456 120.300 -0.048 0.000 2.096 80 Y HA -0.291 4.260 4.550 0.002 0.000 0.278 80 Y C 2.043 177.898 175.900 -0.074 0.000 1.192 80 Y CA 1.552 59.615 58.100 -0.062 0.000 1.143 80 Y CB -0.174 38.204 38.460 -0.137 0.000 0.963 80 Y HN 0.008 nan 8.280 nan 0.000 0.505 81 L N -1.171 119.996 121.223 -0.093 0.000 2.240 81 L HA -0.113 4.228 4.340 0.002 0.000 0.211 81 L C 2.378 179.235 176.870 -0.022 0.000 1.106 81 L CA 0.955 55.729 54.840 -0.110 0.000 0.793 81 L CB -0.979 40.987 42.059 -0.155 0.000 0.927 81 L HN 0.154 nan 8.230 nan 0.000 0.446 82 V N -0.892 119.025 119.914 0.006 0.000 2.358 82 V HA -0.314 3.808 4.120 0.002 0.000 0.246 82 V C 2.535 178.683 176.094 0.091 0.000 1.047 82 V CA 1.809 64.134 62.300 0.042 0.000 1.035 82 V CB -0.831 31.023 31.823 0.051 0.000 0.658 82 V HN 0.598 nan 8.190 nan 0.000 0.452 83 H N -0.283 118.771 119.070 -0.027 0.000 2.387 83 H HA -0.111 4.447 4.556 0.002 0.000 0.299 83 H C 2.332 177.680 175.328 0.032 0.000 1.090 83 H CA 1.897 57.941 56.048 -0.006 0.000 1.332 83 H CB 0.173 29.870 29.762 -0.108 0.000 1.386 83 H HN 0.374 nan 8.280 nan 0.000 0.516 84 I N 0.352 120.798 120.570 -0.207 0.000 2.202 84 I HA -0.263 3.908 4.170 0.002 0.000 0.242 84 I C 2.240 178.483 176.117 0.210 0.000 1.091 84 I CA 0.441 61.652 61.300 -0.149 0.000 1.368 84 I CB -0.105 37.848 38.000 -0.078 0.000 1.058 84 I HN 0.218 nan 8.210 nan 0.000 0.410 85 L N 0.898 122.236 121.223 0.192 0.000 2.079 85 L HA -0.229 4.112 4.340 0.002 0.000 0.210 85 L C 2.404 179.495 176.870 0.369 0.000 1.081 85 L CA 1.713 56.717 54.840 0.273 0.000 0.752 85 L CB -1.200 40.865 42.059 0.010 0.000 0.896 85 L HN 0.227 nan 8.230 nan 0.000 0.433 86 K N -1.405 119.131 120.400 0.226 0.000 2.057 86 K HA -0.195 4.126 4.320 0.002 0.000 0.207 86 K C 2.204 178.888 176.600 0.139 0.000 1.049 86 K CA 1.252 57.653 56.287 0.191 0.000 0.931 86 K CB -0.155 32.437 32.500 0.152 0.000 0.714 86 K HN 0.414 nan 8.250 nan 0.000 0.440 87 H N -0.785 118.275 119.070 -0.016 0.000 2.289 87 H HA -0.165 4.392 4.556 0.002 0.000 0.296 87 H C 2.103 177.351 175.328 -0.133 0.000 1.091 87 H CA 2.199 58.173 56.048 -0.125 0.000 1.274 87 H CB -0.236 29.360 29.762 -0.276 0.000 1.364 87 H HN 0.249 nan 8.280 nan 0.000 0.490 88 F N 1.076 121.091 119.950 0.110 0.000 2.293 88 F HA -0.123 4.405 4.527 0.002 0.000 0.300 88 F C 2.700 178.432 175.800 -0.114 0.000 1.086 88 F CA 0.855 58.862 58.000 0.013 0.000 1.375 88 F CB -0.083 38.974 39.000 0.095 0.000 1.045 88 F HN 0.219 nan 8.300 nan 0.000 0.516 89 E N 0.221 120.505 120.200 0.140 0.000 2.106 89 E HA -0.191 4.160 4.350 0.002 0.000 0.192 89 E C 1.663 178.197 176.600 -0.110 0.000 0.984 89 E CA 1.081 57.454 56.400 -0.045 0.000 0.806 89 E CB 0.085 29.906 29.700 0.201 0.000 0.750 89 E HN 0.407 nan 8.360 nan 0.000 0.458 90 Q N -0.137 119.612 119.800 -0.085 0.000 2.392 90 Q HA 0.037 4.378 4.340 0.002 0.000 0.203 90 Q C 0.165 176.069 176.000 -0.159 0.000 0.917 90 Q CA 0.062 55.791 55.803 -0.123 0.000 0.939 90 Q CB -0.116 28.541 28.738 -0.136 0.000 1.063 90 Q HN 0.362 nan 8.270 nan 0.000 0.516 91 N N 0.931 119.523 118.700 -0.180 0.000 2.738 91 N HA -0.215 4.526 4.740 0.002 0.000 0.249 91 N C 0.865 176.239 175.510 -0.226 0.000 1.047 91 N CA 0.007 52.928 53.050 -0.216 0.000 0.707 91 N CB -0.021 38.348 38.487 -0.196 0.000 0.937 91 N HN 0.256 nan 8.380 nan 0.000 0.545 92 Q N 0.105 119.762 119.800 -0.238 0.000 1.978 92 Q HA -0.193 4.148 4.340 0.002 0.000 0.211 92 Q C -0.032 175.859 176.000 -0.182 0.000 1.013 92 Q CA 1.659 57.326 55.803 -0.225 0.000 0.869 92 Q CB -0.091 28.466 28.738 -0.301 0.000 0.953 92 Q HN 0.539 nan 8.270 nan 0.000 0.415 93 D N -0.582 119.708 120.400 -0.183 0.000 3.068 93 D HA 0.182 4.823 4.640 0.002 0.000 0.327 93 D C -0.384 175.756 176.300 -0.267 0.000 1.361 93 D CA -0.133 53.756 54.000 -0.186 0.000 0.877 93 D CB 0.782 41.505 40.800 -0.127 0.000 1.088 93 D HN 0.029 nan 8.370 nan 0.000 0.489 94 S N -0.107 115.427 115.700 -0.276 0.000 3.228 94 S HA -0.233 4.238 4.470 0.002 0.000 0.282 94 S C 1.269 175.635 174.600 -0.389 0.000 1.286 94 S CA 0.245 58.256 58.200 -0.315 0.000 1.066 94 S CB -1.436 61.558 63.200 -0.343 0.000 1.277 94 S HN 0.588 nan 8.310 nan 0.000 0.661 95 I N 1.046 121.357 120.570 -0.431 0.000 2.226 95 I HA -0.244 3.927 4.170 0.002 0.000 0.245 95 I C 2.269 178.087 176.117 -0.499 0.000 1.100 95 I CA 1.822 62.768 61.300 -0.589 0.000 1.374 95 I CB -0.377 37.187 38.000 -0.726 0.000 1.057 95 I HN 0.526 nan 8.210 nan 0.000 0.413 96 A N -0.438 122.178 122.820 -0.340 0.000 2.019 96 A HA -0.185 4.136 4.320 0.002 0.000 0.219 96 A C 2.194 179.688 177.584 -0.149 0.000 1.164 96 A CA 2.279 54.270 52.037 -0.077 0.000 0.644 96 A CB -0.878 18.061 19.000 -0.101 0.000 0.805 96 A HN 0.485 nan 8.150 nan 0.000 0.449 97 T N 0.084 114.493 114.554 -0.241 0.000 2.937 97 T HA 0.044 4.395 4.350 0.002 0.000 0.260 97 T C 1.753 176.310 174.700 -0.237 0.000 1.051 97 T CA 0.655 62.625 62.100 -0.216 0.000 1.141 97 T CB -0.173 68.567 68.868 -0.214 0.000 0.879 97 T HN 0.186 nan 8.240 nan 0.000 0.459 98 L N 1.009 121.988 121.223 -0.407 0.000 1.997 98 L HA -0.099 4.242 4.340 0.002 0.000 0.216 98 L C 2.428 179.117 176.870 -0.301 0.000 1.074 98 L CA 1.718 56.223 54.840 -0.557 0.000 0.763 98 L CB -1.452 39.798 42.059 -1.347 0.000 0.890 98 L HN 0.276 nan 8.230 nan 0.000 0.434 99 L N -0.743 120.360 121.223 -0.200 0.000 1.994 99 L HA -0.192 4.149 4.340 0.002 0.000 0.208 99 L C 2.244 179.189 176.870 0.125 0.000 1.071 99 L CA 1.448 56.432 54.840 0.241 0.000 0.745 99 L CB -0.527 41.739 42.059 0.346 0.000 0.892 99 L HN 0.107 nan 8.230 nan 0.000 0.431 100 L N -0.257 120.966 121.223 -0.000 0.000 2.456 100 L HA -0.082 4.259 4.340 0.002 0.000 0.224 100 L C 2.665 179.560 176.870 0.042 0.000 1.148 100 L CA 1.670 56.490 54.840 -0.034 0.000 0.825 100 L CB -1.264 40.685 42.059 -0.183 0.000 0.937 100 L HN 0.617 nan 8.230 nan 0.000 0.450 101 S N -2.392 113.328 115.700 0.033 0.000 2.446 101 S HA -0.073 4.398 4.470 0.002 0.000 0.225 101 S C 1.091 175.751 174.600 0.101 0.000 1.016 101 S CA 0.670 58.900 58.200 0.051 0.000 0.943 101 S CB 0.037 63.252 63.200 0.024 0.000 0.786 101 S HN 0.421 nan 8.310 nan 0.000 0.508 102 D N 0.584 121.065 120.400 0.136 0.000 2.981 102 D HA -0.150 4.491 4.640 0.002 0.000 0.203 102 D C -0.492 175.914 176.300 0.175 0.000 1.049 102 D CA 1.237 55.331 54.000 0.156 0.000 1.003 102 D CB -2.151 38.724 40.800 0.125 0.000 1.085 102 D HN 0.729 nan 8.370 nan 0.000 0.432 103 D N -0.249 120.269 120.400 0.197 0.000 2.520 103 D HA 0.050 4.691 4.640 0.002 0.000 0.243 103 D C -1.222 175.220 176.300 0.238 0.000 1.160 103 D CA -0.769 53.364 54.000 0.222 0.000 0.877 103 D CB 1.017 41.956 40.800 0.231 0.000 1.150 103 D HN 0.006 nan 8.370 nan 0.000 0.494 104 P HA -0.210 nan 4.420 nan 0.000 0.216 104 P C 0.887 178.302 177.300 0.192 0.000 1.157 104 P CA 1.174 64.379 63.100 0.175 0.000 0.880 104 P CB -0.108 31.687 31.700 0.159 0.000 0.791 105 Y N -1.142 119.222 120.300 0.106 0.000 2.145 105 Y HA -0.233 4.318 4.550 0.002 0.000 0.286 105 Y C 2.319 178.316 175.900 0.162 0.000 1.145 105 Y CA 1.512 59.665 58.100 0.089 0.000 1.148 105 Y CB -0.910 37.552 38.460 0.002 0.000 0.981 105 Y HN -0.155 nan 8.280 nan 0.000 0.507 106 F N 0.057 120.158 119.950 0.252 0.000 2.031 106 F HA -0.233 4.295 4.527 0.002 0.000 0.295 106 F C 2.154 178.105 175.800 0.253 0.000 1.133 106 F CA 1.807 59.965 58.000 0.263 0.000 1.188 106 F CB -1.052 38.063 39.000 0.192 0.000 0.974 106 F HN 0.081 nan 8.300 nan 0.000 0.473 107 L N 0.128 121.451 121.223 0.168 0.000 2.034 107 L HA -0.304 4.037 4.340 0.002 0.000 0.217 107 L C 2.589 179.444 176.870 -0.025 0.000 1.077 107 L CA 1.989 56.876 54.840 0.078 0.000 0.769 107 L CB -0.727 41.441 42.059 0.181 0.000 0.890 107 L HN 0.435 nan 8.230 nan 0.000 0.435 108 L N -1.023 120.172 121.223 -0.046 0.000 2.046 108 L HA -0.233 4.108 4.340 0.002 0.000 0.208 108 L C 2.817 179.579 176.870 -0.181 0.000 1.077 108 L CA 1.346 56.121 54.840 -0.108 0.000 0.747 108 L CB -0.302 41.689 42.059 -0.113 0.000 0.896 108 L HN 0.198 nan 8.230 nan 0.000 0.432 109 R N -0.814 119.555 120.500 -0.219 0.000 2.092 109 R HA -0.154 4.187 4.340 0.002 0.000 0.231 109 R C 2.160 178.233 176.300 -0.378 0.000 1.119 109 R CA 1.390 57.369 56.100 -0.202 0.000 0.970 109 R CB -1.034 29.275 30.300 0.015 0.000 0.864 109 R HN 0.365 nan 8.270 nan 0.000 0.440 110 F N 2.208 121.793 119.950 -0.608 0.000 2.031 110 F HA -0.142 4.386 4.527 0.002 0.000 0.295 110 F C 2.499 178.005 175.800 -0.490 0.000 1.133 110 F CA 1.361 58.913 58.000 -0.747 0.000 1.188 110 F CB -0.501 38.108 39.000 -0.651 0.000 0.974 110 F HN -0.171 nan 8.300 nan 0.000 0.473 111 R N -0.248 120.002 120.500 -0.417 0.000 2.134 111 R HA -0.247 4.094 4.340 0.002 0.000 0.248 111 R C 2.594 178.658 176.300 -0.393 0.000 1.143 111 R CA 1.880 57.735 56.100 -0.409 0.000 0.957 111 R CB -1.102 29.068 30.300 -0.217 0.000 0.867 111 R HN 0.368 nan 8.270 nan 0.000 0.441 112 S N 0.209 115.709 115.700 -0.334 0.000 2.400 112 S HA -0.149 4.322 4.470 0.002 0.000 0.232 112 S C 1.646 176.030 174.600 -0.362 0.000 1.025 112 S CA 1.276 59.307 58.200 -0.282 0.000 0.993 112 S CB -0.013 63.051 63.200 -0.227 0.000 0.808 112 S HN 0.297 nan 8.310 nan 0.000 0.478 113 E N 0.914 120.755 120.200 -0.597 0.000 2.076 113 E HA -0.014 4.337 4.350 0.002 0.000 0.190 113 E C 2.224 178.321 176.600 -0.837 0.000 0.979 113 E CA 0.747 56.629 56.400 -0.863 0.000 0.807 113 E CB -0.474 28.356 29.700 -1.450 0.000 0.761 113 E HN 0.513 nan 8.360 nan 0.000 0.454 114 L N 1.070 121.836 121.223 -0.761 0.000 1.971 114 L HA -0.256 4.085 4.340 0.002 0.000 0.215 114 L C 2.770 179.500 176.870 -0.234 0.000 1.072 114 L CA 1.886 56.459 54.840 -0.445 0.000 0.758 114 L CB -0.760 41.033 42.059 -0.444 0.000 0.889 114 L HN 0.184 nan 8.230 nan 0.000 0.433 115 E N -0.328 119.736 120.200 -0.225 0.000 2.136 115 E HA -0.360 3.991 4.350 0.002 0.000 0.202 115 E C 2.053 178.647 176.600 -0.009 0.000 1.019 115 E CA 2.229 58.562 56.400 -0.111 0.000 0.819 115 E CB -0.133 29.480 29.700 -0.146 0.000 0.739 115 E HN 0.600 nan 8.360 nan 0.000 0.458 116 H N -1.308 117.668 119.070 -0.157 0.000 2.465 116 H HA 0.061 4.618 4.556 0.002 0.000 0.289 116 H C 1.123 176.411 175.328 -0.067 0.000 1.022 116 H CA 1.329 57.316 56.048 -0.103 0.000 1.340 116 H CB 0.589 30.267 29.762 -0.138 0.000 1.437 116 H HN 0.134 nan 8.280 nan 0.000 0.539 117 D N -1.144 119.290 120.400 0.057 0.000 2.489 117 D HA 0.063 4.704 4.640 0.002 0.000 0.231 117 D C 1.325 177.739 176.300 0.190 0.000 1.114 117 D CA 0.379 54.459 54.000 0.132 0.000 0.842 117 D CB 1.299 42.225 40.800 0.210 0.000 1.133 117 D HN 0.230 nan 8.370 nan 0.000 0.506 118 V N 0.479 120.477 119.914 0.140 0.000 3.048 118 V HA -0.075 4.046 4.120 0.002 0.000 0.241 118 V C 1.947 178.135 176.094 0.156 0.000 1.129 118 V CA 0.350 62.779 62.300 0.216 0.000 1.128 118 V CB -0.086 31.751 31.823 0.024 0.000 0.849 118 V HN 0.085 nan 8.190 nan 0.000 0.475 119 Y N 2.596 122.868 120.300 -0.046 0.000 2.163 119 Y HA -0.036 4.515 4.550 0.002 0.000 0.288 119 Y C -0.225 175.628 175.900 -0.079 0.000 1.136 119 Y CA 1.596 59.657 58.100 -0.065 0.000 1.147 119 Y CB -1.598 36.810 38.460 -0.086 0.000 0.987 119 Y HN 0.283 nan 8.280 nan 0.000 0.509 120 P HA -0.212 nan 4.420 nan 0.000 0.214 120 P C 1.263 178.282 177.300 -0.468 0.000 1.169 120 P CA 2.628 65.443 63.100 -0.475 0.000 0.908 120 P CB -0.089 31.466 31.700 -0.242 0.000 0.791 121 R N -1.235 119.012 120.500 -0.421 0.000 2.073 121 R HA -0.051 4.290 4.340 0.002 0.000 0.229 121 R C 2.330 178.170 176.300 -0.767 0.000 1.120 121 R CA 0.804 56.512 56.100 -0.653 0.000 0.967 121 R CB -1.298 28.448 30.300 -0.923 0.000 0.862 121 R HN 0.131 nan 8.270 nan 0.000 0.436 122 L N 1.333 122.197 121.223 -0.598 0.000 2.043 122 L HA -0.207 4.134 4.340 0.002 0.000 0.212 122 L C 2.379 179.183 176.870 -0.109 0.000 1.075 122 L CA 1.837 56.550 54.840 -0.211 0.000 0.752 122 L CB -0.335 41.773 42.059 0.082 0.000 0.891 122 L HN 0.043 nan 8.230 nan 0.000 0.432 123 R N -0.504 119.827 120.500 -0.281 0.000 2.075 123 R HA -0.142 4.199 4.340 0.002 0.000 0.226 123 R C 2.243 178.435 176.300 -0.180 0.000 1.114 123 R CA 1.459 57.426 56.100 -0.221 0.000 0.972 123 R CB -0.388 29.637 30.300 -0.458 0.000 0.869 123 R HN 0.584 nan 8.270 nan 0.000 0.437 124 E N 0.658 120.702 120.200 -0.261 0.000 2.077 124 E HA -0.218 4.133 4.350 0.002 0.000 0.193 124 E C 1.432 177.919 176.600 -0.187 0.000 0.989 124 E CA 1.369 57.643 56.400 -0.211 0.000 0.800 124 E CB 0.089 29.648 29.700 -0.236 0.000 0.746 124 E HN 0.258 nan 8.360 nan 0.000 0.452 125 E N -1.344 118.727 120.200 -0.215 0.000 2.208 125 E HA -0.099 4.252 4.350 0.002 0.000 0.193 125 E C 0.721 177.097 176.600 -0.373 0.000 0.988 125 E CA 0.890 57.125 56.400 -0.275 0.000 0.828 125 E CB 0.099 29.638 29.700 -0.270 0.000 0.763 125 E HN 0.316 nan 8.360 nan 0.000 0.478 126 Y N -1.544 118.689 120.300 -0.112 0.000 2.499 126 Y HA 0.299 4.850 4.550 0.002 0.000 0.253 126 Y C -0.219 175.653 175.900 -0.046 0.000 1.105 126 Y CA -0.500 57.567 58.100 -0.055 0.000 1.240 126 Y CB 1.256 39.703 38.460 -0.021 0.000 1.289 126 Y HN -0.105 nan 8.280 nan 0.000 0.534 127 I N 1.384 121.984 120.570 0.050 0.000 2.382 127 I HA 0.223 4.394 4.170 0.002 0.000 0.286 127 I C 0.329 176.434 176.117 -0.021 0.000 1.002 127 I CA -0.189 61.125 61.300 0.024 0.000 1.135 127 I CB 1.198 39.218 38.000 0.034 0.000 1.288 127 I HN 0.064 nan 8.210 nan 0.000 0.448 128 T N 2.807 117.349 114.554 -0.021 0.000 3.516 128 T HA 0.457 4.808 4.350 0.002 0.000 0.245 128 T C -0.110 174.574 174.700 -0.026 0.000 1.077 128 T CA -0.545 61.534 62.100 -0.035 0.000 1.222 128 T CB -0.201 68.639 68.868 -0.048 0.000 1.045 128 T HN 0.550 nan 8.240 nan 0.000 0.585 129 K N 1.582 121.971 120.400 -0.019 0.000 2.739 129 K HA 0.197 4.518 4.320 0.002 0.000 0.288 129 K C 0.267 176.859 176.600 -0.014 0.000 1.142 129 K CA -0.495 55.781 56.287 -0.018 0.000 1.060 129 K CB 2.029 34.517 32.500 -0.019 0.000 1.338 129 K HN 0.200 nan 8.250 nan 0.000 0.514 130 V N -1.105 118.800 119.914 -0.016 0.000 3.458 130 V HA -0.031 4.091 4.120 0.002 0.000 0.318 130 V C 1.106 177.189 176.094 -0.018 0.000 1.182 130 V CA 0.702 62.995 62.300 -0.012 0.000 1.303 130 V CB -0.489 31.326 31.823 -0.013 0.000 1.073 130 V HN 0.660 nan 8.190 nan 0.000 0.418 131 D N 1.084 121.470 120.400 -0.024 0.000 2.264 131 D HA 0.015 4.657 4.640 0.002 0.000 0.208 131 D C 0.505 176.777 176.300 -0.048 0.000 0.966 131 D CA 0.847 54.825 54.000 -0.037 0.000 0.864 131 D CB 0.263 41.039 40.800 -0.041 0.000 0.933 131 D HN 0.598 nan 8.370 nan 0.000 0.499 132 I N 0.636 121.189 120.570 -0.028 0.000 2.530 132 I HA 0.282 4.453 4.170 0.002 0.000 0.297 132 I C -2.248 173.881 176.117 0.019 0.000 1.011 132 I CA -2.278 59.008 61.300 -0.024 0.000 1.107 132 I CB 1.829 39.841 38.000 0.020 0.000 1.285 132 I HN -0.287 nan 8.210 nan 0.000 0.436 133 P HA 0.175 nan 4.420 nan 0.000 0.271 133 P C 0.354 177.720 177.300 0.111 0.000 1.218 133 P CA -0.332 62.799 63.100 0.051 0.000 0.780 133 P CB 0.798 32.520 31.700 0.037 0.000 0.901 134 E N 2.016 122.269 120.200 0.089 0.000 2.023 134 E HA -0.215 4.136 4.350 0.002 0.000 0.196 134 E C 1.473 178.142 176.600 0.114 0.000 1.003 134 E CA 1.823 58.289 56.400 0.111 0.000 0.809 134 E CB -0.807 28.946 29.700 0.090 0.000 0.755 134 E HN 0.647 nan 8.360 nan 0.000 0.449 135 D N 0.410 120.860 120.400 0.084 0.000 2.149 135 D HA -0.229 4.412 4.640 0.002 0.000 0.194 135 D C 2.064 178.408 176.300 0.073 0.000 1.001 135 D CA 1.028 55.057 54.000 0.048 0.000 0.849 135 D CB -1.066 39.761 40.800 0.046 0.000 0.939 135 D HN 0.224 nan 8.370 nan 0.000 0.449 136 F N 0.632 120.587 119.950 0.008 0.000 2.102 136 F HA -0.135 4.393 4.527 0.002 0.000 0.298 136 F C 2.299 178.132 175.800 0.056 0.000 1.105 136 F CA 0.824 58.838 58.000 0.023 0.000 1.239 136 F CB -0.261 38.738 39.000 -0.000 0.000 0.991 136 F HN -0.083 nan 8.300 nan 0.000 0.474 137 L N 1.083 122.431 121.223 0.208 0.000 2.013 137 L HA -0.271 4.071 4.340 0.002 0.000 0.212 137 L C 2.419 179.358 176.870 0.115 0.000 1.073 137 L CA 2.065 57.005 54.840 0.167 0.000 0.753 137 L CB -1.369 40.809 42.059 0.199 0.000 0.890 137 L HN 0.250 nan 8.230 nan 0.000 0.432 138 K N -1.251 119.143 120.400 -0.011 0.000 2.025 138 K HA -0.208 4.113 4.320 0.002 0.000 0.207 138 K C 2.111 178.533 176.600 -0.297 0.000 1.049 138 K CA 1.197 57.262 56.287 -0.369 0.000 0.933 138 K CB -0.202 31.951 32.500 -0.577 0.000 0.714 138 K HN 0.318 nan 8.250 nan 0.000 0.438 139 Q N 0.285 119.959 119.800 -0.210 0.000 2.135 139 Q HA -0.225 4.116 4.340 0.002 0.000 0.204 139 Q C 1.890 177.800 176.000 -0.151 0.000 0.981 139 Q CA 1.722 57.412 55.803 -0.189 0.000 0.856 139 Q CB -0.284 28.343 28.738 -0.184 0.000 0.902 139 Q HN 0.423 nan 8.270 nan 0.000 0.425 140 F N 0.238 120.000 119.950 -0.315 0.000 2.163 140 F HA -0.161 4.367 4.527 0.002 0.000 0.297 140 F C 1.867 177.630 175.800 -0.062 0.000 1.094 140 F CA 0.555 58.404 58.000 -0.253 0.000 1.290 140 F CB -0.094 38.694 39.000 -0.354 0.000 1.017 140 F HN 0.082 nan 8.300 nan 0.000 0.483 141 L N -0.094 121.236 121.223 0.178 0.000 1.988 141 L HA -0.195 4.146 4.340 0.002 0.000 0.207 141 L C 2.366 179.318 176.870 0.136 0.000 1.071 141 L CA 1.380 56.352 54.840 0.220 0.000 0.744 141 L CB -1.626 40.624 42.059 0.317 0.000 0.893 141 L HN 0.143 nan 8.230 nan 0.000 0.433 142 L N -0.774 120.463 121.223 0.023 0.000 2.013 142 L HA -0.227 4.115 4.340 0.002 0.000 0.212 142 L C 2.659 179.516 176.870 -0.021 0.000 1.073 142 L CA 1.673 56.496 54.840 -0.028 0.000 0.753 142 L CB -1.375 40.597 42.059 -0.145 0.000 0.890 142 L HN 0.238 nan 8.230 nan 0.000 0.432 143 S N -0.671 114.975 115.700 -0.090 0.000 2.368 143 S HA -0.166 4.305 4.470 0.002 0.000 0.225 143 S C 2.098 176.635 174.600 -0.104 0.000 1.030 143 S CA 1.375 59.511 58.200 -0.105 0.000 0.999 143 S CB -0.355 62.753 63.200 -0.154 0.000 0.844 143 S HN 0.692 nan 8.310 nan 0.000 0.459 144 S N 1.415 117.018 115.700 -0.161 0.000 2.383 144 S HA -0.135 4.336 4.470 0.002 0.000 0.229 144 S C 1.650 176.275 174.600 0.042 0.000 1.030 144 S CA 1.036 59.184 58.200 -0.087 0.000 1.002 144 S CB -0.785 62.338 63.200 -0.129 0.000 0.829 144 S HN 0.439 nan 8.310 nan 0.000 0.467 145 F N 2.251 122.125 119.950 -0.126 0.000 2.051 145 F HA 0.084 4.612 4.527 0.002 0.000 0.296 145 F C 2.190 177.853 175.800 -0.229 0.000 1.122 145 F CA 1.312 59.080 58.000 -0.386 0.000 1.201 145 F CB -0.565 38.245 39.000 -0.317 0.000 0.978 145 F HN 0.196 nan 8.300 nan 0.000 0.472 146 I N 0.129 120.675 120.570 -0.039 0.000 2.248 146 I HA -0.287 3.884 4.170 0.002 0.000 0.248 146 I C 1.992 178.072 176.117 -0.062 0.000 1.107 146 I CA 1.750 63.022 61.300 -0.047 0.000 1.373 146 I CB -0.301 37.719 38.000 0.034 0.000 1.055 146 I HN 0.271 nan 8.210 nan 0.000 0.418 147 E N -0.063 120.111 120.200 -0.044 0.000 2.122 147 E HA -0.115 4.236 4.350 0.002 0.000 0.190 147 E C 2.091 178.725 176.600 0.056 0.000 0.977 147 E CA 1.322 57.733 56.400 0.018 0.000 0.820 147 E CB -0.266 29.435 29.700 0.003 0.000 0.770 147 E HN 0.478 nan 8.360 nan 0.000 0.462 148 T N 2.379 116.913 114.554 -0.035 0.000 2.746 148 T HA -0.136 4.215 4.350 0.002 0.000 0.267 148 T C 1.924 176.669 174.700 0.075 0.000 1.039 148 T CA 0.846 62.967 62.100 0.035 0.000 1.142 148 T CB -0.305 68.518 68.868 -0.075 0.000 0.866 148 T HN 0.019 nan 8.240 nan 0.000 0.444 149 L N 1.430 122.527 121.223 -0.209 0.000 1.971 149 L HA -0.136 4.205 4.340 0.002 0.000 0.215 149 L C 2.229 179.131 176.870 0.053 0.000 1.072 149 L CA 1.948 56.693 54.840 -0.157 0.000 0.758 149 L CB -0.576 41.213 42.059 -0.450 0.000 0.889 149 L HN 0.102 nan 8.230 nan 0.000 0.433 150 K N -1.657 118.761 120.400 0.031 0.000 2.103 150 K HA -0.263 4.058 4.320 0.002 0.000 0.207 150 K C 1.887 178.562 176.600 0.124 0.000 1.048 150 K CA 2.023 58.337 56.287 0.044 0.000 0.930 150 K CB -0.581 31.977 32.500 0.097 0.000 0.716 150 K HN 0.588 nan 8.250 nan 0.000 0.444 151 W N 0.347 121.691 121.300 0.073 0.000 2.381 151 W HA -0.214 4.447 4.660 0.002 0.000 0.301 151 W C 1.862 178.477 176.519 0.161 0.000 1.205 151 W CA 1.059 58.481 57.345 0.127 0.000 1.285 151 W CB -0.399 29.119 29.460 0.096 0.000 1.133 151 W HN 0.223 nan 8.180 nan 0.000 0.521 152 W N 1.122 122.350 121.300 -0.119 0.000 2.355 152 W HA -0.180 4.481 4.660 0.002 0.000 0.309 152 W C 2.005 178.311 176.519 -0.355 0.000 1.206 152 W CA 2.583 59.711 57.345 -0.362 0.000 1.284 152 W CB -0.921 28.501 29.460 -0.064 0.000 1.145 152 W HN -0.103 nan 8.180 nan 0.000 0.502 153 L N -0.514 120.488 121.223 -0.368 0.000 2.191 153 L HA -0.216 4.125 4.340 0.002 0.000 0.212 153 L C 2.006 178.599 176.870 -0.461 0.000 1.103 153 L CA 1.566 56.076 54.840 -0.550 0.000 0.769 153 L CB -1.032 40.781 42.059 -0.410 0.000 0.908 153 L HN 0.051 nan 8.230 nan 0.000 0.438 154 H N -1.367 117.524 119.070 -0.298 0.000 2.547 154 H HA 0.050 4.607 4.556 0.002 0.000 0.266 154 H C 0.422 175.559 175.328 -0.319 0.000 0.988 154 H CA -0.387 55.510 56.048 -0.251 0.000 1.147 154 H CB 0.299 29.964 29.762 -0.163 0.000 1.365 154 H HN 0.198 nan 8.280 nan 0.000 0.589 155 Q N 0.585 120.171 119.800 -0.356 0.000 2.313 155 Q HA 0.058 4.399 4.340 0.002 0.000 0.266 155 Q C 1.021 176.884 176.000 -0.229 0.000 0.989 155 Q CA 0.246 55.833 55.803 -0.359 0.000 0.890 155 Q CB 1.030 29.467 28.738 -0.500 0.000 1.200 155 Q HN 0.450 nan 8.270 nan 0.000 0.396 156 R N 1.557 121.965 120.500 -0.152 0.000 2.070 156 R HA -0.165 4.176 4.340 0.002 0.000 0.232 156 R C 0.131 176.370 176.300 -0.100 0.000 1.138 156 R CA 1.463 57.500 56.100 -0.106 0.000 0.936 156 R CB 0.200 30.459 30.300 -0.067 0.000 0.839 156 R HN 0.518 nan 8.270 nan 0.000 0.429 157 Q N 0.870 120.622 119.800 -0.080 0.000 2.560 157 Q HA 0.194 4.535 4.340 0.002 0.000 0.238 157 Q C -1.011 174.962 176.000 -0.044 0.000 1.079 157 Q CA -0.126 55.645 55.803 -0.052 0.000 0.866 157 Q CB 1.680 30.409 28.738 -0.016 0.000 1.153 157 Q HN 0.043 nan 8.270 nan 0.000 0.530 161 V N 0.744 120.702 119.914 0.073 0.000 2.688 161 V HA -0.070 4.051 4.120 0.002 0.000 0.256 161 V C 2.023 178.029 176.094 -0.147 0.000 1.084 161 V CA 2.124 64.344 62.300 -0.134 0.000 1.103 161 V CB -0.882 30.939 31.823 -0.004 0.000 0.688 161 V HN 0.836 nan 8.190 nan 0.000 0.480 162 E N 0.524 120.685 120.200 -0.066 0.000 2.028 162 E HA -0.165 4.186 4.350 0.002 0.000 0.190 162 E C 2.008 178.521 176.600 -0.145 0.000 0.984 162 E CA 1.590 57.944 56.400 -0.077 0.000 0.800 162 E CB -0.718 28.959 29.700 -0.039 0.000 0.758 162 E HN 0.662 nan 8.360 nan 0.000 0.448 163 D N 1.002 121.316 120.400 -0.142 0.000 2.149 163 D HA -0.130 4.511 4.640 0.002 0.000 0.198 163 D C 2.157 178.313 176.300 -0.241 0.000 0.990 163 D CA 0.547 54.387 54.000 -0.267 0.000 0.839 163 D CB -0.270 40.513 40.800 -0.028 0.000 0.948 163 D HN 0.049 nan 8.370 nan 0.000 0.460 164 L N 0.333 121.462 121.223 -0.158 0.000 1.988 164 L HA -0.113 4.228 4.340 0.002 0.000 0.207 164 L C 2.251 179.057 176.870 -0.106 0.000 1.071 164 L CA 1.110 55.851 54.840 -0.165 0.000 0.744 164 L CB -0.570 41.100 42.059 -0.648 0.000 0.893 164 L HN -0.022 nan 8.230 nan 0.000 0.433 165 L N 0.016 121.142 121.223 -0.162 0.000 2.043 165 L HA -0.281 4.060 4.340 0.002 0.000 0.212 165 L C 2.582 179.470 176.870 0.031 0.000 1.075 165 L CA 2.214 57.038 54.840 -0.028 0.000 0.752 165 L CB -0.749 41.285 42.059 -0.041 0.000 0.891 165 L HN 0.397 nan 8.230 nan 0.000 0.432 166 K N -1.772 118.575 120.400 -0.088 0.000 2.002 166 K HA -0.237 4.084 4.320 0.002 0.000 0.209 166 K C 2.166 178.736 176.600 -0.050 0.000 1.048 166 K CA 1.967 58.180 56.287 -0.123 0.000 0.930 166 K CB -0.414 31.911 32.500 -0.291 0.000 0.714 166 K HN 0.310 nan 8.250 nan 0.000 0.438 167 Y N -0.380 119.949 120.300 0.049 0.000 2.224 167 Y HA -0.206 4.346 4.550 0.002 0.000 0.289 167 Y C 2.298 178.229 175.900 0.053 0.000 1.146 167 Y CA 1.133 59.258 58.100 0.042 0.000 1.182 167 Y CB -1.014 37.470 38.460 0.040 0.000 0.983 167 Y HN 0.240 nan 8.280 nan 0.000 0.524 168 Y N 0.259 120.624 120.300 0.108 0.000 2.097 168 Y HA -0.245 4.306 4.550 0.002 0.000 0.282 168 Y C 2.115 178.044 175.900 0.049 0.000 1.152 168 Y CA 1.550 59.684 58.100 0.057 0.000 1.136 168 Y CB -0.714 37.767 38.460 0.034 0.000 0.975 168 Y HN 0.039 nan 8.280 nan 0.000 0.498 169 L N -0.090 121.096 121.223 -0.062 0.000 2.056 169 L HA -0.109 4.232 4.340 0.002 0.000 0.207 169 L C 1.649 178.473 176.870 -0.078 0.000 1.078 169 L CA 1.206 55.924 54.840 -0.203 0.000 0.749 169 L CB -1.192 40.790 42.059 -0.129 0.000 0.901 169 L HN 0.351 nan 8.230 nan 0.000 0.433 173 E N 3.034 123.251 120.200 0.029 0.000 2.351 173 E HA 0.111 4.462 4.350 0.002 0.000 0.241 173 E C 0.276 176.909 176.600 0.056 0.000 1.243 173 E CA 0.215 56.679 56.400 0.106 0.000 0.963 173 E CB 0.170 29.960 29.700 0.150 0.000 1.042 173 E HN 0.479 nan 8.360 nan 0.000 0.468 174 R N 0.000 120.526 120.500 0.043 0.000 2.786 174 R HA 0.000 4.341 4.340 0.002 0.000 0.208 174 R CA 0.000 56.109 56.100 0.015 0.000 0.921 174 R CB 0.000 30.300 30.300 -0.000 0.000 0.687 174 R HN 0.000 nan 8.270 nan 0.000 0.535