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_A 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 -0.001 0.000 1.055 -2 S CA 0.000 58.199 58.200 -0.001 0.000 1.107 -2 S CB 0.000 63.199 63.200 -0.001 0.000 0.593 -1 N N 0.615 119.315 118.700 -0.001 0.000 2.412 -1 N HA 0.307 5.047 4.740 -0.001 0.000 0.184 -1 N C 0.187 175.697 175.510 -0.000 0.000 1.101 -1 N CA 0.531 53.581 53.050 -0.001 0.000 0.881 -1 N CB 0.297 38.783 38.487 -0.001 0.000 0.969 -1 N HN 0.565 nan 8.380 nan 0.000 0.459 3 K N 0.459 120.861 120.400 0.003 0.000 2.097 3 K HA -0.172 4.147 4.320 -0.001 0.000 0.206 3 K C 1.581 178.186 176.600 0.009 0.000 1.049 3 K CA 2.158 58.448 56.287 0.006 0.000 0.933 3 K CB -0.190 32.313 32.500 0.005 0.000 0.717 3 K HN 0.716 nan 8.250 nan 0.000 0.442 4 D N 0.753 121.156 120.400 0.005 0.000 2.087 4 D HA -0.176 4.463 4.640 -0.001 0.000 0.192 4 D C 1.799 178.100 176.300 0.002 0.000 0.993 4 D CA 1.429 55.431 54.000 0.005 0.000 0.828 4 D CB 0.066 40.865 40.800 -0.001 0.000 0.968 4 D HN -0.034 nan 8.370 nan 0.000 0.448 5 R N -0.499 120.000 120.500 -0.002 0.000 2.211 5 R HA -0.121 4.219 4.340 -0.001 0.000 0.240 5 R C 2.272 178.570 176.300 -0.003 0.000 1.144 5 R CA 1.170 57.267 56.100 -0.006 0.000 0.992 5 R CB -0.043 30.253 30.300 -0.006 0.000 0.869 5 R HN 0.383 nan 8.270 nan 0.000 0.462 6 Q N 0.115 119.918 119.800 0.005 0.000 2.339 6 Q HA -0.034 4.306 4.340 -0.001 0.000 0.205 6 Q C 1.997 178.011 176.000 0.023 0.000 0.925 6 Q CA 0.801 56.611 55.803 0.012 0.000 0.898 6 Q CB 0.322 29.070 28.738 0.015 0.000 1.013 6 Q HN 0.511 nan 8.270 nan 0.000 0.504 7 I N -2.433 118.156 120.570 0.032 0.000 2.876 7 I HA -0.119 4.051 4.170 -0.001 0.000 0.264 7 I C 1.696 177.811 176.117 -0.004 0.000 1.204 7 I CA 0.705 62.045 61.300 0.068 0.000 1.485 7 I CB -0.109 37.959 38.000 0.113 0.000 1.103 7 I HN 0.023 nan 8.210 nan 0.000 0.446 8 Q N 1.501 121.286 119.800 -0.025 0.000 2.137 8 Q HA -0.114 4.225 4.340 -0.001 0.000 0.198 8 Q C 2.200 178.160 176.000 -0.067 0.000 0.960 8 Q CA 1.176 56.940 55.803 -0.065 0.000 0.847 8 Q CB -0.075 28.635 28.738 -0.048 0.000 0.915 8 Q HN 0.503 nan 8.270 nan 0.000 0.448 9 K N 0.561 120.941 120.400 -0.034 0.000 2.148 9 K HA -0.113 4.207 4.320 -0.001 0.000 0.204 9 K C 1.937 178.529 176.600 -0.013 0.000 1.050 9 K CA 1.634 57.907 56.287 -0.022 0.000 0.942 9 K CB 0.114 32.610 32.500 -0.008 0.000 0.724 9 K HN 0.282 nan 8.250 nan 0.000 0.446 10 T N -1.379 113.170 114.554 -0.009 0.000 2.985 10 T HA -0.008 4.341 4.350 -0.001 0.000 0.266 10 T C 1.800 176.483 174.700 -0.027 0.000 1.076 10 T CA 0.671 62.782 62.100 0.018 0.000 1.135 10 T CB 0.046 68.961 68.868 0.078 0.000 0.890 10 T HN 0.160 nan 8.240 nan 0.000 0.480 11 K N 0.611 120.900 120.400 -0.186 0.000 2.057 11 K HA 0.037 4.357 4.320 -0.001 0.000 0.206 11 K C 2.254 178.859 176.600 0.008 0.000 1.050 11 K CA 0.900 57.018 56.287 -0.282 0.000 0.935 11 K CB -0.344 31.833 32.500 -0.537 0.000 0.715 11 K HN 0.173 nan 8.250 nan 0.000 0.439 12 V N 1.232 121.135 119.914 -0.017 0.000 2.407 12 V HA -0.258 3.862 4.120 -0.001 0.000 0.248 12 V C 2.274 178.436 176.094 0.113 0.000 1.055 12 V CA 1.958 64.279 62.300 0.035 0.000 1.049 12 V CB -0.533 31.272 31.823 -0.031 0.000 0.662 12 V HN 0.385 nan 8.190 nan 0.000 0.455 13 A N 0.079 122.948 122.820 0.081 0.000 1.902 13 A HA -0.193 4.127 4.320 -0.001 0.000 0.217 13 A C 2.145 179.802 177.584 0.121 0.000 1.181 13 A CA 2.031 54.119 52.037 0.085 0.000 0.623 13 A CB -0.505 18.531 19.000 0.061 0.000 0.818 13 A HN 0.524 nan 8.150 nan 0.000 0.443 14 I N -2.376 118.295 120.570 0.168 0.000 2.142 14 I HA -0.271 3.899 4.170 -0.001 0.000 0.240 14 I C 2.416 178.647 176.117 0.190 0.000 1.078 14 I CA 1.880 63.298 61.300 0.196 0.000 1.343 14 I CB -0.648 37.569 38.000 0.362 0.000 1.046 14 I HN 0.481 nan 8.210 nan 0.000 0.405 15 Y N 2.422 122.784 120.300 0.105 0.000 2.030 15 Y HA -0.399 4.150 4.550 -0.001 0.000 0.272 15 Y C 2.553 178.512 175.900 0.098 0.000 1.185 15 Y CA 2.247 60.397 58.100 0.083 0.000 1.120 15 Y CB -0.363 38.143 38.460 0.078 0.000 0.955 15 Y HN 0.214 nan 8.280 nan 0.000 0.495 16 N N 0.119 118.988 118.700 0.281 0.000 2.166 16 N HA -0.174 4.565 4.740 -0.001 0.000 0.186 16 N C 1.899 177.440 175.510 0.052 0.000 1.019 16 N CA 1.311 54.451 53.050 0.150 0.000 0.856 16 N CB -0.807 37.751 38.487 0.117 0.000 0.993 16 N HN 0.546 nan 8.380 nan 0.000 0.426 17 A N 0.611 123.469 122.820 0.063 0.000 1.902 17 A HA -0.144 4.175 4.320 -0.001 0.000 0.217 17 A C 2.095 179.692 177.584 0.021 0.000 1.181 17 A CA 0.982 53.034 52.037 0.026 0.000 0.623 17 A CB -0.955 18.061 19.000 0.027 0.000 0.818 17 A HN 0.275 nan 8.150 nan 0.000 0.443 18 F N 0.709 120.578 119.950 -0.136 0.000 2.126 18 F HA -0.156 4.371 4.527 -0.001 0.000 0.299 18 F C 1.952 177.643 175.800 -0.181 0.000 1.096 18 F CA 1.493 59.386 58.000 -0.177 0.000 1.255 18 F CB -0.264 38.590 39.000 -0.243 0.000 0.997 18 F HN 0.193 nan 8.300 nan 0.000 0.479 19 I N -0.682 119.735 120.570 -0.255 0.000 2.252 19 I HA -0.298 3.872 4.170 -0.001 0.000 0.245 19 I C 2.718 178.680 176.117 -0.259 0.000 1.102 19 I CA 1.562 62.666 61.300 -0.327 0.000 1.385 19 I CB -0.763 37.114 38.000 -0.206 0.000 1.064 19 I HN 0.256 nan 8.210 nan 0.000 0.414 20 S N 1.036 116.637 115.700 -0.165 0.000 2.402 20 S HA -0.101 4.369 4.470 -0.001 0.000 0.229 20 S C 1.998 176.505 174.600 -0.155 0.000 1.021 20 S CA 1.064 59.183 58.200 -0.135 0.000 0.974 20 S CB -0.258 62.891 63.200 -0.085 0.000 0.800 20 S HN 0.389 nan 8.310 nan 0.000 0.484 21 L N 0.348 121.465 121.223 -0.178 0.000 2.341 21 L HA 0.169 4.508 4.340 -0.001 0.000 0.214 21 L C 1.586 178.320 176.870 -0.227 0.000 1.115 21 L CA 0.214 54.950 54.840 -0.172 0.000 0.820 21 L CB -0.141 41.834 42.059 -0.140 0.000 0.944 21 L HN 0.313 nan 8.230 nan 0.000 0.452 22 L N -0.583 120.443 121.223 -0.329 0.000 2.599 22 L HA -0.014 4.326 4.340 -0.001 0.000 0.230 22 L C 2.067 178.779 176.870 -0.263 0.000 1.141 22 L CA 1.196 55.825 54.840 -0.353 0.000 0.877 22 L CB -0.469 41.265 42.059 -0.542 0.000 1.009 22 L HN 0.254 nan 8.230 nan 0.000 0.447 23 Q N -1.130 118.540 119.800 -0.217 0.000 2.302 23 Q HA -0.026 4.314 4.340 -0.001 0.000 0.202 23 Q C 1.236 177.148 176.000 -0.147 0.000 0.936 23 Q CA 0.719 56.414 55.803 -0.180 0.000 0.886 23 Q CB 0.578 29.221 28.738 -0.159 0.000 0.986 23 Q HN 0.391 nan 8.270 nan 0.000 0.487 24 E N -0.351 119.768 120.200 -0.136 0.000 2.447 24 E HA 0.154 4.503 4.350 -0.001 0.000 0.204 24 E C -0.124 176.416 176.600 -0.099 0.000 0.977 24 E CA 0.213 56.549 56.400 -0.107 0.000 0.950 24 E CB 0.636 30.280 29.700 -0.094 0.000 0.975 24 E HN 0.307 nan 8.360 nan 0.000 0.496 25 N N 1.352 119.983 118.700 -0.115 0.000 2.321 25 N HA 0.175 4.914 4.740 -0.001 0.000 0.290 25 N C -0.940 174.516 175.510 -0.091 0.000 1.212 25 N CA -0.631 52.362 53.050 -0.096 0.000 0.767 25 N CB 1.757 40.187 38.487 -0.095 0.000 1.494 25 N HN -0.188 nan 8.380 nan 0.000 0.479 26 D N 0.646 121.012 120.400 -0.056 0.000 2.382 26 D HA -0.037 4.602 4.640 -0.001 0.000 0.240 26 D C 0.858 177.157 176.300 -0.001 0.000 1.146 26 D CA 0.107 54.097 54.000 -0.017 0.000 0.897 26 D CB 0.915 41.718 40.800 0.006 0.000 1.197 26 D HN 0.534 nan 8.370 nan 0.000 0.432 27 Y N 1.791 122.058 120.300 -0.055 0.000 2.181 27 Y HA -0.277 4.272 4.550 -0.001 0.000 0.288 27 Y C 2.247 178.159 175.900 0.021 0.000 1.146 27 Y CA 2.305 60.395 58.100 -0.016 0.000 1.164 27 Y CB -0.267 38.212 38.460 0.032 0.000 0.982 27 Y HN 0.400 nan 8.280 nan 0.000 0.515 28 S N -0.142 115.537 115.700 -0.035 0.000 2.419 28 S HA -0.209 4.260 4.470 -0.001 0.000 0.235 28 S C 2.034 176.551 174.600 -0.139 0.000 1.019 28 S CA 1.410 59.544 58.200 -0.110 0.000 0.982 28 S CB -0.443 62.783 63.200 0.043 0.000 0.789 28 S HN 0.495 nan 8.310 nan 0.000 0.490 29 K N 1.591 121.930 120.400 -0.102 0.000 2.314 29 K HA 0.180 4.499 4.320 -0.001 0.000 0.198 29 K C 1.020 177.555 176.600 -0.108 0.000 1.045 29 K CA 0.047 56.282 56.287 -0.086 0.000 0.988 29 K CB -0.208 32.259 32.500 -0.055 0.000 0.783 29 K HN 0.733 nan 8.250 nan 0.000 0.484 30 I N 0.922 121.408 120.570 -0.140 0.000 2.662 30 I HA 0.193 4.362 4.170 -0.001 0.000 0.291 30 I C -0.467 175.567 176.117 -0.138 0.000 1.046 30 I CA -0.414 60.813 61.300 -0.122 0.000 1.361 30 I CB 1.474 39.418 38.000 -0.094 0.000 1.429 30 I HN -0.078 nan 8.210 nan 0.000 0.558 31 T N 1.750 116.236 114.554 -0.112 0.000 2.893 31 T HA 0.348 4.697 4.350 -0.001 0.000 0.291 31 T C 0.899 175.512 174.700 -0.144 0.000 1.028 31 T CA -0.786 61.246 62.100 -0.114 0.000 0.995 31 T CB 1.780 70.597 68.868 -0.084 0.000 1.051 31 T HN 0.470 nan 8.240 nan 0.000 0.470 32 V N 1.662 121.468 119.914 -0.180 0.000 2.428 32 V HA -0.226 3.894 4.120 -0.001 0.000 0.255 32 V C 2.746 178.651 176.094 -0.315 0.000 1.080 32 V CA 1.823 63.914 62.300 -0.348 0.000 1.083 32 V CB -0.787 30.809 31.823 -0.377 0.000 0.665 32 V HN 0.823 nan 8.190 nan 0.000 0.461 33 Q N -0.584 119.110 119.800 -0.176 0.000 2.167 33 Q HA -0.165 4.175 4.340 -0.001 0.000 0.202 33 Q C 1.980 177.906 176.000 -0.122 0.000 0.970 33 Q CA 1.438 57.162 55.803 -0.130 0.000 0.855 33 Q CB -0.486 28.208 28.738 -0.073 0.000 0.911 33 Q HN 0.686 nan 8.270 nan 0.000 0.438 34 D N 0.258 120.587 120.400 -0.118 0.000 2.104 34 D HA -0.121 4.519 4.640 -0.001 0.000 0.194 34 D C 2.075 178.309 176.300 -0.109 0.000 0.994 34 D CA 0.924 54.865 54.000 -0.098 0.000 0.830 34 D CB -0.336 40.411 40.800 -0.088 0.000 0.959 34 D HN 0.032 nan 8.370 nan 0.000 0.452 35 V N 0.884 120.705 119.914 -0.155 0.000 2.407 35 V HA -0.216 3.903 4.120 -0.001 0.000 0.248 35 V C 2.389 178.389 176.094 -0.157 0.000 1.055 35 V CA 1.175 63.378 62.300 -0.162 0.000 1.049 35 V CB -0.421 31.234 31.823 -0.279 0.000 0.662 35 V HN 0.177 nan 8.190 nan 0.000 0.455 36 I N 0.795 121.250 120.570 -0.193 0.000 2.233 36 I HA -0.096 4.074 4.170 -0.001 0.000 0.243 36 I C 2.668 178.746 176.117 -0.066 0.000 1.093 36 I CA 1.621 62.848 61.300 -0.121 0.000 1.380 36 I CB -1.081 36.845 38.000 -0.122 0.000 1.067 36 I HN 0.361 nan 8.210 nan 0.000 0.413 37 G N 0.882 109.642 108.800 -0.068 0.000 2.532 37 G HA2 -0.208 3.751 3.960 -0.001 0.000 0.222 37 G HA3 -0.208 3.751 3.960 -0.001 0.000 0.222 37 G C 1.629 176.507 174.900 -0.037 0.000 1.102 37 G CA 0.907 45.979 45.100 -0.046 0.000 0.742 37 G HN 0.298 nan 8.290 nan 0.000 0.577 38 L N -0.596 120.604 121.223 -0.039 0.000 2.349 38 L HA 0.234 4.574 4.340 -0.001 0.000 0.200 38 L C 3.233 180.097 176.870 -0.010 0.000 1.064 38 L CA 0.712 55.537 54.840 -0.025 0.000 0.821 38 L CB -0.386 41.656 42.059 -0.028 0.000 1.027 38 L HN 0.228 nan 8.230 nan 0.000 0.476 39 A N -0.284 122.532 122.820 -0.006 0.000 2.019 39 A HA -0.221 4.098 4.320 -0.001 0.000 0.219 39 A C 1.060 178.657 177.584 0.022 0.000 1.164 39 A CA 1.388 53.438 52.037 0.021 0.000 0.644 39 A CB -0.345 18.679 19.000 0.040 0.000 0.805 39 A HN 0.674 nan 8.150 nan 0.000 0.449 40 N N -2.412 116.293 118.700 0.008 0.000 2.800 40 N HA -0.138 4.602 4.740 -0.001 0.000 0.250 40 N C -0.210 175.316 175.510 0.026 0.000 1.078 40 N CA 1.071 54.128 53.050 0.012 0.000 0.804 40 N CB -1.701 36.793 38.487 0.012 0.000 1.135 40 N HN 0.482 nan 8.380 nan 0.000 0.565 41 V N 0.280 120.217 119.914 0.038 0.000 2.513 41 V HA 0.773 4.893 4.120 -0.001 0.000 0.299 41 V C 1.142 177.272 176.094 0.060 0.000 1.035 41 V CA -0.017 62.322 62.300 0.064 0.000 0.889 41 V CB 1.472 33.358 31.823 0.106 0.000 0.988 41 V HN 0.258 nan 8.190 nan 0.000 0.440 42 G N 4.263 113.102 108.800 0.065 0.000 2.667 42 G HA2 0.173 4.133 3.960 -0.001 0.000 0.250 42 G HA3 0.173 4.133 3.960 -0.001 0.000 0.250 42 G C 0.602 175.563 174.900 0.101 0.000 1.212 42 G CA 0.145 45.283 45.100 0.064 0.000 0.874 42 G HN 0.981 nan 8.290 nan 0.000 0.561 43 R N -0.450 120.112 120.500 0.103 0.000 2.117 43 R HA -0.177 4.162 4.340 -0.001 0.000 0.243 43 R C 2.837 179.313 176.300 0.295 0.000 1.143 43 R CA 2.522 58.729 56.100 0.178 0.000 0.968 43 R CB -0.344 30.067 30.300 0.184 0.000 0.863 43 R HN 0.582 nan 8.270 nan 0.000 0.444 44 S N -1.231 114.592 115.700 0.205 0.000 2.368 44 S HA -0.136 4.333 4.470 -0.001 0.000 0.224 44 S C 1.941 176.628 174.600 0.146 0.000 1.029 44 S CA 1.372 59.681 58.200 0.181 0.000 0.988 44 S CB -0.723 62.535 63.200 0.096 0.000 0.838 44 S HN 0.547 nan 8.310 nan 0.000 0.462 45 T N 0.282 114.905 114.554 0.115 0.000 2.812 45 T HA 0.038 4.387 4.350 -0.001 0.000 0.264 45 T C 1.462 176.208 174.700 0.078 0.000 1.042 45 T CA 0.894 63.027 62.100 0.054 0.000 1.140 45 T CB -0.951 67.959 68.868 0.071 0.000 0.870 45 T HN 0.346 nan 8.240 nan 0.000 0.445 46 F N 2.341 122.309 119.950 0.030 0.000 2.045 46 F HA -0.272 4.254 4.527 -0.001 0.000 0.297 46 F C 1.919 177.708 175.800 -0.018 0.000 1.114 46 F CA 1.194 59.202 58.000 0.013 0.000 1.207 46 F CB -0.987 37.929 39.000 -0.139 0.000 0.964 46 F HN 0.101 nan 8.300 nan 0.000 0.486 47 Y N 0.521 120.735 120.300 -0.144 0.000 2.651 47 Y HA -0.092 4.458 4.550 -0.001 0.000 0.296 47 Y C 2.714 178.453 175.900 -0.269 0.000 1.150 47 Y CA 1.024 58.955 58.100 -0.281 0.000 1.348 47 Y CB -1.031 37.402 38.460 -0.045 0.000 0.983 47 Y HN 0.304 nan 8.280 nan 0.000 0.555 48 S N -2.385 113.211 115.700 -0.174 0.000 2.548 48 S HA -0.015 4.455 4.470 -0.001 0.000 0.215 48 S C 1.069 175.367 174.600 -0.504 0.000 0.976 48 S CA 0.490 58.509 58.200 -0.302 0.000 0.908 48 S CB -0.310 62.680 63.200 -0.349 0.000 0.781 48 S HN 0.596 nan 8.310 nan 0.000 0.519 49 H N -1.423 117.418 119.070 -0.382 0.000 2.927 49 H HA 0.380 4.936 4.556 -0.001 0.000 0.255 49 H C -0.838 173.954 175.328 -0.894 0.000 0.974 49 H CA 0.062 55.717 56.048 -0.656 0.000 1.199 49 H CB 0.644 29.902 29.762 -0.841 0.000 1.447 49 H HN 0.356 nan 8.280 nan 0.000 0.467 50 Y N 0.948 121.050 120.300 -0.330 0.000 2.333 50 Y HA 0.118 4.667 4.550 -0.001 0.000 0.324 50 Y C 0.942 176.622 175.900 -0.366 0.000 1.033 50 Y CA -1.218 56.642 58.100 -0.400 0.000 1.224 50 Y CB 1.249 39.346 38.460 -0.605 0.000 1.120 50 Y HN 0.124 nan 8.280 nan 0.000 0.457 51 E N 2.228 122.430 120.200 0.003 0.000 2.208 51 E HA -0.192 4.157 4.350 -0.001 0.000 0.202 51 E C -0.016 176.684 176.600 0.166 0.000 1.014 51 E CA 1.635 58.075 56.400 0.067 0.000 0.819 51 E CB 0.357 30.088 29.700 0.053 0.000 0.735 51 E HN 0.675 nan 8.360 nan 0.000 0.469 52 S N -2.443 113.336 115.700 0.131 0.000 2.663 52 S HA 0.096 4.565 4.470 -0.001 0.000 0.264 52 S C 0.352 175.059 174.600 0.180 0.000 1.112 52 S CA -0.364 57.976 58.200 0.234 0.000 0.823 52 S CB 0.715 64.028 63.200 0.189 0.000 1.111 52 S HN 0.171 nan 8.310 nan 0.000 0.476 53 K N 0.313 120.827 120.400 0.191 0.000 2.211 53 K HA -0.066 4.253 4.320 -0.001 0.000 0.204 53 K C 1.425 178.053 176.600 0.046 0.000 1.047 53 K CA 1.875 58.202 56.287 0.066 0.000 0.935 53 K CB -0.353 32.158 32.500 0.019 0.000 0.728 53 K HN 0.595 nan 8.250 nan 0.000 0.452 54 E N 0.961 121.218 120.200 0.095 0.000 2.150 54 E HA -0.129 4.221 4.350 -0.001 0.000 0.193 54 E C 1.861 178.417 176.600 -0.074 0.000 0.985 54 E CA 1.309 57.743 56.400 0.057 0.000 0.814 54 E CB 0.176 29.904 29.700 0.047 0.000 0.752 54 E HN 0.395 nan 8.360 nan 0.000 0.466 55 V N -1.403 118.483 119.914 -0.047 0.000 3.380 55 V HA -0.046 4.073 4.120 -0.001 0.000 0.268 55 V C 1.637 177.650 176.094 -0.136 0.000 1.168 55 V CA 0.678 62.953 62.300 -0.041 0.000 1.156 55 V CB -0.268 31.588 31.823 0.054 0.000 0.785 55 V HN 0.087 nan 8.190 nan 0.000 0.487 56 L N -0.487 120.521 121.223 -0.358 0.000 2.095 56 L HA 0.096 4.435 4.340 -0.001 0.000 0.204 56 L C 2.314 178.970 176.870 -0.356 0.000 1.080 56 L CA 1.628 56.077 54.840 -0.651 0.000 0.759 56 L CB -0.819 40.368 42.059 -1.454 0.000 0.914 56 L HN 0.352 nan 8.230 nan 0.000 0.439 57 L N -0.002 121.081 121.223 -0.234 0.000 2.012 57 L HA -0.229 4.111 4.340 -0.001 0.000 0.210 57 L C 2.586 179.435 176.870 -0.035 0.000 1.073 57 L CA 1.830 56.632 54.840 -0.064 0.000 0.748 57 L CB -0.725 41.055 42.059 -0.466 0.000 0.891 57 L HN 0.275 nan 8.230 nan 0.000 0.431 58 K N -0.326 120.016 120.400 -0.096 0.000 1.969 58 K HA -0.229 4.090 4.320 -0.001 0.000 0.216 58 K C 1.888 178.554 176.600 0.111 0.000 1.048 58 K CA 1.996 58.320 56.287 0.061 0.000 0.948 58 K CB -0.404 32.114 32.500 0.029 0.000 0.726 58 K HN 0.448 nan 8.250 nan 0.000 0.442 59 E N 0.749 120.997 120.200 0.080 0.000 2.068 59 E HA -0.270 4.080 4.350 -0.001 0.000 0.207 59 E C 2.111 178.801 176.600 0.149 0.000 1.032 59 E CA 1.763 58.241 56.400 0.131 0.000 0.839 59 E CB -0.405 29.394 29.700 0.166 0.000 0.758 59 E HN 0.254 nan 8.360 nan 0.000 0.457 60 L N 1.346 122.626 121.223 0.095 0.000 1.934 60 L HA -0.276 4.063 4.340 -0.001 0.000 0.227 60 L C 2.532 179.413 176.870 0.018 0.000 1.084 60 L CA 2.128 57.003 54.840 0.059 0.000 0.790 60 L CB -1.151 40.915 42.059 0.012 0.000 0.896 60 L HN 0.295 nan 8.230 nan 0.000 0.437 61 C N -0.211 119.079 119.300 -0.018 0.000 2.347 61 C HA -0.312 4.147 4.460 -0.001 0.000 0.270 61 C C 2.685 177.593 174.990 -0.136 0.000 1.145 61 C CA 1.553 60.437 59.018 -0.224 0.000 1.802 61 C CB -1.375 26.399 27.740 0.057 0.000 2.084 61 C HN 0.791 nan 8.230 nan 0.000 0.446 62 E N 0.796 121.056 120.200 0.100 0.000 2.065 62 E HA -0.271 4.078 4.350 -0.001 0.000 0.201 62 E C 1.594 178.311 176.600 0.195 0.000 1.016 62 E CA 2.154 58.667 56.400 0.188 0.000 0.818 62 E CB -0.226 29.577 29.700 0.172 0.000 0.749 62 E HN 0.571 nan 8.360 nan 0.000 0.453 63 D N 0.070 120.558 120.400 0.146 0.000 2.092 63 D HA -0.167 4.473 4.640 -0.001 0.000 0.193 63 D C 1.986 178.378 176.300 0.154 0.000 0.994 63 D CA 0.817 54.910 54.000 0.154 0.000 0.828 63 D CB -0.370 40.538 40.800 0.180 0.000 0.963 63 D HN 0.176 nan 8.370 nan 0.000 0.450 64 L N 0.174 121.409 121.223 0.019 0.000 2.042 64 L HA -0.156 4.183 4.340 -0.001 0.000 0.210 64 L C 2.174 179.089 176.870 0.075 0.000 1.076 64 L CA 1.369 56.172 54.840 -0.062 0.000 0.749 64 L CB -0.973 40.916 42.059 -0.284 0.000 0.893 64 L HN 0.019 nan 8.230 nan 0.000 0.432 65 F N -1.887 118.205 119.950 0.238 0.000 2.367 65 F HA -0.059 4.468 4.527 -0.001 0.000 0.298 65 F C 2.645 178.636 175.800 0.318 0.000 1.094 65 F CA 0.767 58.966 58.000 0.331 0.000 1.409 65 F CB -1.152 38.105 39.000 0.429 0.000 1.064 65 F HN 0.276 nan 8.300 nan 0.000 0.528 66 H N -1.403 117.877 119.070 0.349 0.000 2.357 66 H HA -0.184 4.372 4.556 -0.001 0.000 0.301 66 H C 2.330 177.780 175.328 0.203 0.000 1.082 66 H CA 2.181 58.387 56.048 0.263 0.000 1.342 66 H CB -0.120 29.764 29.762 0.203 0.000 1.389 66 H HN 0.201 nan 8.280 nan 0.000 0.511 67 H N -0.365 118.846 119.070 0.235 0.000 2.423 67 H HA -0.021 4.534 4.556 -0.001 0.000 0.297 67 H C 2.061 177.360 175.328 -0.049 0.000 1.075 67 H CA 1.487 57.597 56.048 0.103 0.000 1.342 67 H CB -0.055 29.746 29.762 0.065 0.000 1.395 67 H HN 0.339 nan 8.280 nan 0.000 0.530 68 L N -1.323 119.737 121.223 -0.271 0.000 2.068 68 L HA -0.069 4.270 4.340 -0.001 0.000 0.204 68 L C 1.376 177.855 176.870 -0.652 0.000 1.076 68 L CA 1.184 55.624 54.840 -0.666 0.000 0.753 68 L CB -0.194 41.273 42.059 -0.988 0.000 0.910 68 L HN 0.280 nan 8.230 nan 0.000 0.439 69 F N -0.820 119.119 119.950 -0.018 0.000 2.536 69 F HA 0.117 4.644 4.527 -0.001 0.000 0.278 69 F C 1.841 177.696 175.800 0.092 0.000 0.945 69 F CA -0.186 57.849 58.000 0.059 0.000 1.244 69 F CB -0.378 38.709 39.000 0.145 0.000 1.118 69 F HN -0.310 nan 8.300 nan 0.000 0.725 70 K N 1.325 121.846 120.400 0.201 0.000 2.687 70 K HA -0.037 4.282 4.320 -0.001 0.000 0.197 70 K C -0.015 176.509 176.600 -0.127 0.000 1.018 70 K CA 0.182 56.461 56.287 -0.014 0.000 1.035 70 K CB -0.441 31.930 32.500 -0.215 0.000 0.834 70 K HN 0.145 nan 8.250 nan 0.000 0.496 71 Q N -0.013 119.780 119.800 -0.012 0.000 2.332 71 Q HA 0.046 4.386 4.340 -0.001 0.000 0.263 71 Q C 1.033 177.083 176.000 0.083 0.000 0.979 71 Q CA 0.336 56.144 55.803 0.008 0.000 0.885 71 Q CB 1.380 30.099 28.738 -0.032 0.000 1.218 71 Q HN 0.374 nan 8.270 nan 0.000 0.405 72 G N 2.344 111.177 108.800 0.055 0.000 3.448 72 G HA2 0.036 3.996 3.960 -0.001 0.000 0.261 72 G HA3 0.036 3.996 3.960 -0.001 0.000 0.261 72 G C 0.438 175.370 174.900 0.053 0.000 1.173 72 G CA -0.309 44.826 45.100 0.059 0.000 0.835 72 G HN 0.252 nan 8.290 nan 0.000 0.534 73 R N 2.381 122.912 120.500 0.051 0.000 2.457 73 R HA 0.071 4.410 4.340 -0.001 0.000 0.335 73 R C 0.154 176.484 176.300 0.049 0.000 1.003 73 R CA -0.456 55.660 56.100 0.026 0.000 1.003 73 R CB 0.111 30.389 30.300 -0.037 0.000 0.950 73 R HN 0.357 nan 8.270 nan 0.000 0.428 74 D N 4.036 124.458 120.400 0.036 0.000 2.368 74 D HA 0.085 4.724 4.640 -0.001 0.000 0.268 74 D C -0.319 176.007 176.300 0.044 0.000 1.298 74 D CA 0.024 54.047 54.000 0.038 0.000 0.938 74 D CB 0.263 41.080 40.800 0.027 0.000 1.101 74 D HN 0.160 nan 8.370 nan 0.000 0.509 75 V N -0.058 119.894 119.914 0.062 0.000 3.226 75 V HA 0.638 4.757 4.120 -0.001 0.000 0.304 75 V C 0.281 176.426 176.094 0.085 0.000 1.336 75 V CA -0.634 61.709 62.300 0.073 0.000 1.066 75 V CB 0.964 32.841 31.823 0.091 0.000 1.087 75 V HN 0.639 nan 8.190 nan 0.000 0.451 76 T N -1.402 113.208 114.554 0.095 0.000 2.868 76 T HA 0.350 4.700 4.350 -0.001 0.000 0.292 76 T C 0.769 175.572 174.700 0.170 0.000 1.028 76 T CA 0.617 62.790 62.100 0.122 0.000 1.059 76 T CB 0.575 69.513 68.868 0.118 0.000 0.991 76 T HN 1.039 nan 8.240 nan 0.000 0.531 77 F N 2.140 122.118 119.950 0.047 0.000 2.087 77 F HA -0.172 4.355 4.527 -0.001 0.000 0.299 77 F C 2.431 178.322 175.800 0.152 0.000 1.100 77 F CA 2.398 60.427 58.000 0.048 0.000 1.226 77 F CB -0.362 38.676 39.000 0.063 0.000 0.983 77 F HN 0.844 nan 8.300 nan 0.000 0.479 78 E N -0.313 119.919 120.200 0.052 0.000 2.371 78 E HA -0.142 4.207 4.350 -0.001 0.000 0.194 78 E C 1.813 178.419 176.600 0.010 0.000 1.012 78 E CA 0.999 57.372 56.400 -0.045 0.000 0.860 78 E CB -0.738 29.028 29.700 0.110 0.000 0.811 78 E HN 0.598 nan 8.360 nan 0.000 0.502 79 E N 0.543 120.784 120.200 0.068 0.000 2.077 79 E HA -0.197 4.152 4.350 -0.001 0.000 0.193 79 E C 1.819 178.485 176.600 0.108 0.000 0.989 79 E CA 1.215 57.665 56.400 0.084 0.000 0.800 79 E CB -0.326 29.427 29.700 0.087 0.000 0.746 79 E HN 0.302 nan 8.360 nan 0.000 0.452 80 Y N 1.165 121.436 120.300 -0.047 0.000 2.128 80 Y HA -0.274 4.275 4.550 -0.001 0.000 0.284 80 Y C 2.003 177.865 175.900 -0.063 0.000 1.154 80 Y CA 1.245 59.318 58.100 -0.045 0.000 1.149 80 Y CB -0.088 38.326 38.460 -0.077 0.000 0.976 80 Y HN -0.028 nan 8.280 nan 0.000 0.505 81 L N -0.850 120.357 121.223 -0.026 0.000 2.012 81 L HA -0.226 4.113 4.340 -0.001 0.000 0.210 81 L C 2.525 179.405 176.870 0.016 0.000 1.073 81 L CA 1.422 56.220 54.840 -0.070 0.000 0.748 81 L CB -1.349 40.592 42.059 -0.196 0.000 0.891 81 L HN 0.128 nan 8.230 nan 0.000 0.431 82 V N -0.548 119.383 119.914 0.029 0.000 2.332 82 V HA -0.364 3.755 4.120 -0.001 0.000 0.248 82 V C 2.605 178.769 176.094 0.117 0.000 1.055 82 V CA 2.094 64.433 62.300 0.065 0.000 1.038 82 V CB -0.799 31.064 31.823 0.067 0.000 0.651 82 V HN 0.648 nan 8.190 nan 0.000 0.450 83 H N -0.176 118.901 119.070 0.012 0.000 2.353 83 H HA -0.137 4.418 4.556 -0.001 0.000 0.300 83 H C 2.306 177.668 175.328 0.057 0.000 1.090 83 H CA 2.182 58.246 56.048 0.028 0.000 1.327 83 H CB 0.056 29.776 29.762 -0.070 0.000 1.383 83 H HN 0.390 nan 8.280 nan 0.000 0.508 84 I N 0.603 121.077 120.570 -0.160 0.000 2.099 84 I HA -0.300 3.869 4.170 -0.001 0.000 0.239 84 I C 2.474 178.723 176.117 0.219 0.000 1.066 84 I CA 0.763 62.000 61.300 -0.105 0.000 1.324 84 I CB -0.410 37.601 38.000 0.018 0.000 1.037 84 I HN 0.228 nan 8.210 nan 0.000 0.401 85 L N 0.906 122.277 121.223 0.247 0.000 2.127 85 L HA -0.206 4.133 4.340 -0.001 0.000 0.211 85 L C 2.429 179.535 176.870 0.393 0.000 1.089 85 L CA 1.659 56.711 54.840 0.353 0.000 0.757 85 L CB -1.295 40.838 42.059 0.123 0.000 0.899 85 L HN 0.239 nan 8.230 nan 0.000 0.434 86 K N -1.293 119.249 120.400 0.236 0.000 2.032 86 K HA -0.185 4.135 4.320 -0.001 0.000 0.209 86 K C 2.210 178.877 176.600 0.111 0.000 1.048 86 K CA 1.254 57.650 56.287 0.181 0.000 0.927 86 K CB -0.111 32.476 32.500 0.146 0.000 0.712 86 K HN 0.428 nan 8.250 nan 0.000 0.441 87 H N -1.262 117.770 119.070 -0.064 0.000 2.387 87 H HA -0.131 4.425 4.556 -0.001 0.000 0.299 87 H C 2.004 177.217 175.328 -0.192 0.000 1.090 87 H CA 1.694 57.639 56.048 -0.172 0.000 1.332 87 H CB -0.008 29.564 29.762 -0.317 0.000 1.386 87 H HN 0.220 nan 8.280 nan 0.000 0.516 88 F N 1.252 121.255 119.950 0.089 0.000 2.186 88 F HA -0.131 4.396 4.527 -0.001 0.000 0.299 88 F C 2.671 178.397 175.800 -0.124 0.000 1.090 88 F CA 1.351 59.354 58.000 0.004 0.000 1.307 88 F CB -0.093 38.959 39.000 0.088 0.000 1.019 88 F HN 0.322 nan 8.300 nan 0.000 0.489 89 E N -0.169 120.058 120.200 0.044 0.000 2.274 89 E HA -0.164 4.185 4.350 -0.001 0.000 0.194 89 E C 1.399 177.900 176.600 -0.165 0.000 0.996 89 E CA 0.952 57.239 56.400 -0.189 0.000 0.840 89 E CB -0.344 29.284 29.700 -0.119 0.000 0.772 89 E HN 0.418 nan 8.360 nan 0.000 0.491 90 Q N 0.487 120.211 119.800 -0.126 0.000 2.356 90 Q HA 0.060 4.399 4.340 -0.001 0.000 0.205 90 Q C 0.164 176.064 176.000 -0.166 0.000 0.901 90 Q CA 0.261 55.977 55.803 -0.146 0.000 0.938 90 Q CB 0.071 28.718 28.738 -0.151 0.000 1.081 90 Q HN 0.238 nan 8.270 nan 0.000 0.517 91 N N 2.111 120.705 118.700 -0.177 0.000 2.758 91 N HA -0.140 4.600 4.740 -0.001 0.000 0.248 91 N C -0.939 174.443 175.510 -0.213 0.000 1.076 91 N CA 0.338 53.267 53.050 -0.202 0.000 0.696 91 N CB -0.879 37.496 38.487 -0.186 0.000 0.979 91 N HN 0.304 nan 8.380 nan 0.000 0.550 92 Q N 0.865 120.530 119.800 -0.226 0.000 2.292 92 Q HA -0.035 4.304 4.340 -0.001 0.000 0.290 92 Q C -0.136 175.764 176.000 -0.167 0.000 1.161 92 Q CA 1.100 56.783 55.803 -0.200 0.000 0.974 92 Q CB -0.354 28.239 28.738 -0.241 0.000 1.136 92 Q HN 0.457 nan 8.270 nan 0.000 0.398 93 D N 1.615 121.926 120.400 -0.149 0.000 2.723 93 D HA -0.197 4.443 4.640 -0.001 0.000 0.236 93 D C -0.467 175.699 176.300 -0.223 0.000 1.138 93 D CA 0.901 54.810 54.000 -0.150 0.000 0.676 93 D CB -1.436 39.308 40.800 -0.093 0.000 1.069 93 D HN 0.708 nan 8.370 nan 0.000 0.430 94 S N -2.261 113.296 115.700 -0.238 0.000 3.490 94 S HA -0.327 4.142 4.470 -0.001 0.000 0.301 94 S C 1.211 175.605 174.600 -0.344 0.000 1.233 94 S CA 0.749 58.783 58.200 -0.277 0.000 0.914 94 S CB -1.661 61.359 63.200 -0.300 0.000 1.047 94 S HN 0.695 nan 8.310 nan 0.000 0.602 95 I N 0.725 121.074 120.570 -0.369 0.000 2.315 95 I HA -0.197 3.972 4.170 -0.001 0.000 0.248 95 I C 2.296 178.175 176.117 -0.396 0.000 1.117 95 I CA 1.701 62.708 61.300 -0.490 0.000 1.404 95 I CB -0.387 37.226 38.000 -0.645 0.000 1.071 95 I HN 0.544 nan 8.210 nan 0.000 0.419 96 A N -0.174 122.502 122.820 -0.239 0.000 1.877 96 A HA -0.204 4.116 4.320 -0.001 0.000 0.216 96 A C 2.263 179.753 177.584 -0.156 0.000 1.186 96 A CA 2.408 54.434 52.037 -0.019 0.000 0.620 96 A CB -1.212 17.748 19.000 -0.068 0.000 0.822 96 A HN 0.442 nan 8.150 nan 0.000 0.443 97 T N 0.079 114.497 114.554 -0.227 0.000 2.915 97 T HA -0.056 4.294 4.350 -0.001 0.000 0.269 97 T C 1.695 176.230 174.700 -0.274 0.000 1.071 97 T CA 1.134 63.099 62.100 -0.225 0.000 1.132 97 T CB -0.206 68.532 68.868 -0.216 0.000 0.878 97 T HN 0.180 nan 8.240 nan 0.000 0.479 98 L N 0.814 121.777 121.223 -0.434 0.000 2.056 98 L HA 0.144 4.483 4.340 -0.001 0.000 0.207 98 L C 2.099 178.606 176.870 -0.605 0.000 1.078 98 L CA 1.321 55.771 54.840 -0.650 0.000 0.749 98 L CB -0.999 40.367 42.059 -1.154 0.000 0.901 98 L HN 0.215 nan 8.230 nan 0.000 0.433 99 L N -1.668 119.263 121.223 -0.487 0.000 2.072 99 L HA -0.097 4.243 4.340 -0.001 0.000 0.205 99 L C 2.025 178.907 176.870 0.019 0.000 1.079 99 L CA 1.365 56.180 54.840 -0.041 0.000 0.752 99 L CB -0.412 41.729 42.059 0.136 0.000 0.906 99 L HN 0.130 nan 8.230 nan 0.000 0.436 100 L N -0.476 120.706 121.223 -0.069 0.000 2.376 100 L HA -0.012 4.328 4.340 -0.001 0.000 0.219 100 L C 2.614 179.483 176.870 -0.001 0.000 1.133 100 L CA 1.592 56.396 54.840 -0.059 0.000 0.816 100 L CB -1.039 40.908 42.059 -0.187 0.000 0.933 100 L HN 0.549 nan 8.230 nan 0.000 0.449 101 S N -2.491 113.194 115.700 -0.025 0.000 2.522 101 S HA -0.079 4.391 4.470 -0.001 0.000 0.227 101 S C 0.798 175.434 174.600 0.061 0.000 0.986 101 S CA 0.508 58.709 58.200 0.003 0.000 0.929 101 S CB -0.130 63.052 63.200 -0.029 0.000 0.769 101 S HN 0.450 nan 8.310 nan 0.000 0.529 102 D N 0.830 121.286 120.400 0.093 0.000 3.046 102 D HA -0.173 4.466 4.640 -0.001 0.000 0.210 102 D C -0.346 176.052 176.300 0.163 0.000 1.124 102 D CA 1.432 55.512 54.000 0.134 0.000 0.986 102 D CB -2.177 38.689 40.800 0.109 0.000 1.118 102 D HN 0.775 nan 8.370 nan 0.000 0.416 103 D N 0.738 121.242 120.400 0.174 0.000 2.479 103 D HA -0.014 4.626 4.640 -0.001 0.000 0.257 103 D C -0.685 175.774 176.300 0.266 0.000 1.230 103 D CA -0.671 53.463 54.000 0.223 0.000 0.912 103 D CB 0.986 41.926 40.800 0.234 0.000 1.130 103 D HN 0.047 nan 8.370 nan 0.000 0.515 104 P HA -0.240 nan 4.420 nan 0.000 0.216 104 P C 1.163 178.591 177.300 0.215 0.000 1.150 104 P CA 1.253 64.471 63.100 0.196 0.000 0.843 104 P CB -0.103 31.697 31.700 0.166 0.000 0.787 105 Y N -0.258 120.123 120.300 0.135 0.000 2.200 105 Y HA -0.168 4.381 4.550 -0.001 0.000 0.290 105 Y C 2.454 178.451 175.900 0.163 0.000 1.137 105 Y CA 1.393 59.560 58.100 0.111 0.000 1.163 105 Y CB -0.952 37.539 38.460 0.051 0.000 0.988 105 Y HN -0.202 nan 8.280 nan 0.000 0.518 106 F N -0.090 120.007 119.950 0.245 0.000 2.146 106 F HA -0.178 4.349 4.527 -0.001 0.000 0.298 106 F C 1.909 177.853 175.800 0.240 0.000 1.096 106 F CA 1.395 59.532 58.000 0.229 0.000 1.275 106 F CB -0.489 38.632 39.000 0.203 0.000 1.008 106 F HN 0.126 nan 8.300 nan 0.000 0.480 107 L N -0.158 121.257 121.223 0.320 0.000 2.275 107 L HA -0.122 4.217 4.340 -0.001 0.000 0.215 107 L C 2.004 178.908 176.870 0.058 0.000 1.119 107 L CA 1.167 56.159 54.840 0.254 0.000 0.790 107 L CB -0.501 41.714 42.059 0.259 0.000 0.919 107 L HN 0.307 nan 8.230 nan 0.000 0.443 108 L N -1.630 119.568 121.223 -0.041 0.000 2.071 108 L HA -0.061 4.278 4.340 -0.001 0.000 0.201 108 L C 2.617 179.362 176.870 -0.209 0.000 1.076 108 L CA 0.619 55.387 54.840 -0.120 0.000 0.755 108 L CB -0.284 41.696 42.059 -0.132 0.000 0.915 108 L HN 0.101 nan 8.230 nan 0.000 0.445 109 R N -0.632 119.691 120.500 -0.295 0.000 2.152 109 R HA -0.184 4.155 4.340 -0.001 0.000 0.232 109 R C 2.044 178.118 176.300 -0.378 0.000 1.117 109 R CA 1.235 57.175 56.100 -0.267 0.000 0.981 109 R CB -0.675 29.509 30.300 -0.193 0.000 0.870 109 R HN 0.305 nan 8.270 nan 0.000 0.451 110 F N 1.377 120.974 119.950 -0.589 0.000 2.128 110 F HA -0.075 4.451 4.527 -0.001 0.000 0.295 110 F C 2.459 177.985 175.800 -0.457 0.000 1.100 110 F CA 1.244 58.788 58.000 -0.762 0.000 1.260 110 F CB -0.350 38.316 39.000 -0.556 0.000 1.009 110 F HN -0.176 nan 8.300 nan 0.000 0.476 111 R N -0.322 119.918 120.500 -0.432 0.000 2.127 111 R HA -0.163 4.176 4.340 -0.001 0.000 0.238 111 R C 2.546 178.589 176.300 -0.428 0.000 1.134 111 R CA 1.455 57.286 56.100 -0.449 0.000 0.975 111 R CB -0.570 29.591 30.300 -0.232 0.000 0.865 111 R HN 0.368 nan 8.270 nan 0.000 0.447 112 S N -0.097 115.374 115.700 -0.381 0.000 2.428 112 S HA -0.065 4.404 4.470 -0.001 0.000 0.230 112 S C 1.472 175.833 174.600 -0.398 0.000 1.014 112 S CA 0.795 58.802 58.200 -0.322 0.000 0.957 112 S CB -0.030 63.020 63.200 -0.249 0.000 0.784 112 S HN 0.339 nan 8.310 nan 0.000 0.499 113 E N 1.466 121.297 120.200 -0.616 0.000 2.046 113 E HA -0.024 4.325 4.350 -0.001 0.000 0.190 113 E C 2.178 178.261 176.600 -0.862 0.000 0.982 113 E CA 0.822 56.713 56.400 -0.848 0.000 0.800 113 E CB -0.638 28.235 29.700 -1.379 0.000 0.756 113 E HN 0.510 nan 8.360 nan 0.000 0.449 114 L N 1.178 121.901 121.223 -0.834 0.000 2.051 114 L HA -0.248 4.092 4.340 -0.001 0.000 0.214 114 L C 2.408 179.103 176.870 -0.292 0.000 1.076 114 L CA 1.486 56.006 54.840 -0.533 0.000 0.758 114 L CB -0.490 41.242 42.059 -0.545 0.000 0.890 114 L HN 0.147 nan 8.230 nan 0.000 0.433 115 E N -1.277 118.764 120.200 -0.265 0.000 2.204 115 E HA -0.256 4.094 4.350 -0.001 0.000 0.195 115 E C 1.890 178.476 176.600 -0.023 0.000 0.990 115 E CA 1.278 57.601 56.400 -0.129 0.000 0.821 115 E CB -0.002 29.605 29.700 -0.154 0.000 0.750 115 E HN 0.551 nan 8.360 nan 0.000 0.477 116 H N -0.371 118.588 119.070 -0.186 0.000 2.516 116 H HA 0.039 4.595 4.556 -0.001 0.000 0.284 116 H C 1.076 176.345 175.328 -0.099 0.000 0.999 116 H CA 0.994 56.965 56.048 -0.128 0.000 1.303 116 H CB 0.662 30.330 29.762 -0.155 0.000 1.452 116 H HN -0.032 nan 8.280 nan 0.000 0.530 117 D N -1.227 119.108 120.400 -0.109 0.000 2.489 117 D HA 0.088 4.727 4.640 -0.001 0.000 0.231 117 D C 1.378 177.717 176.300 0.064 0.000 1.114 117 D CA 0.368 54.346 54.000 -0.036 0.000 0.842 117 D CB 1.195 42.081 40.800 0.143 0.000 1.133 117 D HN 0.237 nan 8.370 nan 0.000 0.506 118 V N 0.377 120.311 119.914 0.034 0.000 2.908 118 V HA -0.068 4.051 4.120 -0.001 0.000 0.240 118 V C 1.956 178.096 176.094 0.075 0.000 1.117 118 V CA 0.329 62.704 62.300 0.125 0.000 1.133 118 V CB -0.081 31.722 31.823 -0.033 0.000 0.857 118 V HN 0.056 nan 8.190 nan 0.000 0.478 119 Y N 2.629 122.865 120.300 -0.107 0.000 2.114 119 Y HA -0.109 4.440 4.550 -0.001 0.000 0.284 119 Y C -0.234 175.598 175.900 -0.113 0.000 1.143 119 Y CA 2.014 60.052 58.100 -0.102 0.000 1.135 119 Y CB -1.614 36.780 38.460 -0.109 0.000 0.980 119 Y HN 0.279 nan 8.280 nan 0.000 0.499 120 P HA -0.180 nan 4.420 nan 0.000 0.216 120 P C 1.389 178.421 177.300 -0.448 0.000 1.153 120 P CA 2.381 65.231 63.100 -0.417 0.000 0.858 120 P CB -0.091 31.471 31.700 -0.230 0.000 0.789 121 R N -1.194 119.049 120.500 -0.428 0.000 2.075 121 R HA -0.079 4.260 4.340 -0.001 0.000 0.232 121 R C 2.193 178.039 176.300 -0.758 0.000 1.126 121 R CA 0.863 56.580 56.100 -0.638 0.000 0.963 121 R CB -1.203 28.592 30.300 -0.841 0.000 0.858 121 R HN 0.112 nan 8.270 nan 0.000 0.435 122 L N 1.159 122.000 121.223 -0.636 0.000 2.081 122 L HA -0.209 4.131 4.340 -0.001 0.000 0.212 122 L C 2.288 179.022 176.870 -0.227 0.000 1.080 122 L CA 1.786 56.423 54.840 -0.338 0.000 0.754 122 L CB -0.443 41.573 42.059 -0.071 0.000 0.893 122 L HN 0.015 nan 8.230 nan 0.000 0.433 123 R N 0.225 120.461 120.500 -0.439 0.000 2.064 123 R HA -0.170 4.170 4.340 -0.001 0.000 0.228 123 R C 2.257 178.426 176.300 -0.219 0.000 1.144 123 R CA 1.953 57.826 56.100 -0.377 0.000 0.932 123 R CB -0.866 29.036 30.300 -0.662 0.000 0.833 123 R HN 0.679 nan 8.270 nan 0.000 0.429 124 E N -0.041 120.002 120.200 -0.262 0.000 2.265 124 E HA -0.186 4.163 4.350 -0.001 0.000 0.196 124 E C 1.235 177.735 176.600 -0.167 0.000 0.996 124 E CA 1.324 57.607 56.400 -0.195 0.000 0.832 124 E CB 0.091 29.666 29.700 -0.209 0.000 0.756 124 E HN 0.428 nan 8.360 nan 0.000 0.491 125 E N -1.732 118.370 120.200 -0.163 0.000 2.413 125 E HA 0.019 4.369 4.350 -0.001 0.000 0.203 125 E C 0.632 177.075 176.600 -0.262 0.000 0.957 125 E CA 0.028 56.315 56.400 -0.189 0.000 0.950 125 E CB 0.373 29.953 29.700 -0.199 0.000 0.957 125 E HN 0.263 nan 8.360 nan 0.000 0.497 126 Y N -0.619 119.601 120.300 -0.133 0.000 2.430 126 Y HA 0.263 4.812 4.550 -0.001 0.000 0.254 126 Y C 0.181 176.047 175.900 -0.056 0.000 1.088 126 Y CA -0.285 57.777 58.100 -0.064 0.000 1.267 126 Y CB 1.133 39.582 38.460 -0.017 0.000 1.204 126 Y HN -0.072 nan 8.280 nan 0.000 0.515 127 I N 0.308 120.906 120.570 0.047 0.000 2.328 127 I HA 0.194 4.363 4.170 -0.001 0.000 0.287 127 I C 0.902 177.002 176.117 -0.029 0.000 1.012 127 I CA 0.110 61.417 61.300 0.012 0.000 1.195 127 I CB 1.129 39.140 38.000 0.018 0.000 1.350 127 I HN 0.010 nan 8.210 nan 0.000 0.464 128 T N 4.902 119.435 114.554 -0.035 0.000 3.033 128 T HA 0.111 4.460 4.350 -0.001 0.000 0.248 128 T C 1.174 175.850 174.700 -0.040 0.000 1.040 128 T CA 0.519 62.590 62.100 -0.048 0.000 1.133 128 T CB 0.349 69.184 68.868 -0.054 0.000 0.895 128 T HN 0.346 nan 8.240 nan 0.000 0.465 129 K N 1.839 122.219 120.400 -0.034 0.000 2.132 129 K HA 0.278 4.597 4.320 -0.001 0.000 0.240 129 K C 0.377 176.959 176.600 -0.030 0.000 1.036 129 K CA 0.040 56.307 56.287 -0.034 0.000 0.888 129 K CB 0.749 33.227 32.500 -0.037 0.000 1.071 129 K HN 0.136 nan 8.250 nan 0.000 0.502 130 V N -1.537 118.359 119.914 -0.030 0.000 2.864 130 V HA 0.098 4.217 4.120 -0.001 0.000 0.378 130 V C -0.021 176.055 176.094 -0.030 0.000 1.346 130 V CA -0.467 61.818 62.300 -0.025 0.000 1.328 130 V CB 0.134 31.943 31.823 -0.022 0.000 1.361 130 V HN 0.754 nan 8.190 nan 0.000 0.641 131 D N 0.347 120.723 120.400 -0.040 0.000 2.369 131 D HA 0.237 4.876 4.640 -0.001 0.000 0.211 131 D C 0.417 176.674 176.300 -0.071 0.000 1.077 131 D CA -0.084 53.885 54.000 -0.052 0.000 0.842 131 D CB 0.745 41.511 40.800 -0.056 0.000 0.947 131 D HN 0.569 nan 8.370 nan 0.000 0.509 132 I N 1.452 121.984 120.570 -0.063 0.000 2.378 132 I HA 0.286 4.456 4.170 -0.001 0.000 0.291 132 I C -2.190 173.917 176.117 -0.017 0.000 0.992 132 I CA -2.243 59.009 61.300 -0.081 0.000 1.154 132 I CB 1.770 39.723 38.000 -0.078 0.000 1.315 132 I HN -0.358 nan 8.210 nan 0.000 0.448 133 P HA -0.021 nan 4.420 nan 0.000 0.270 133 P C 0.416 177.774 177.300 0.096 0.000 1.221 133 P CA -0.009 63.113 63.100 0.036 0.000 0.788 133 P CB 0.850 32.573 31.700 0.038 0.000 0.904 134 E N 0.988 121.239 120.200 0.086 0.000 2.072 134 E HA -0.172 4.178 4.350 -0.001 0.000 0.190 134 E C 1.350 178.022 176.600 0.121 0.000 0.982 134 E CA 1.470 57.935 56.400 0.108 0.000 0.803 134 E CB -0.480 29.270 29.700 0.084 0.000 0.755 134 E HN 0.510 nan 8.360 nan 0.000 0.453 135 D N -0.413 120.046 120.400 0.099 0.000 2.178 135 D HA -0.195 4.444 4.640 -0.001 0.000 0.202 135 D C 1.920 178.277 176.300 0.095 0.000 0.974 135 D CA 0.609 54.648 54.000 0.066 0.000 0.841 135 D CB -0.757 40.072 40.800 0.049 0.000 0.953 135 D HN 0.323 nan 8.370 nan 0.000 0.478 136 F N 0.481 120.445 119.950 0.024 0.000 2.206 136 F HA -0.011 4.516 4.527 -0.001 0.000 0.298 136 F C 2.075 177.923 175.800 0.080 0.000 1.090 136 F CA 0.330 58.358 58.000 0.046 0.000 1.323 136 F CB -0.007 39.008 39.000 0.025 0.000 1.028 136 F HN -0.146 nan 8.300 nan 0.000 0.492 137 L N 1.127 122.528 121.223 0.296 0.000 1.989 137 L HA -0.236 4.103 4.340 -0.001 0.000 0.211 137 L C 2.497 179.469 176.870 0.170 0.000 1.071 137 L CA 1.897 56.882 54.840 0.242 0.000 0.749 137 L CB -1.260 40.936 42.059 0.228 0.000 0.890 137 L HN 0.123 nan 8.230 nan 0.000 0.431 138 K N -1.093 119.335 120.400 0.047 0.000 2.020 138 K HA -0.267 4.052 4.320 -0.001 0.000 0.212 138 K C 2.173 178.637 176.600 -0.227 0.000 1.050 138 K CA 1.866 57.966 56.287 -0.311 0.000 0.929 138 K CB -0.258 31.960 32.500 -0.469 0.000 0.714 138 K HN 0.343 nan 8.250 nan 0.000 0.443 139 Q N 0.252 119.957 119.800 -0.158 0.000 2.084 139 Q HA -0.201 4.139 4.340 -0.001 0.000 0.202 139 Q C 1.983 177.909 176.000 -0.123 0.000 0.978 139 Q CA 1.643 57.347 55.803 -0.166 0.000 0.844 139 Q CB -0.373 28.252 28.738 -0.189 0.000 0.898 139 Q HN 0.433 nan 8.270 nan 0.000 0.426 140 F N 0.325 120.105 119.950 -0.284 0.000 2.234 140 F HA -0.204 4.322 4.527 -0.001 0.000 0.299 140 F C 1.817 177.606 175.800 -0.020 0.000 1.087 140 F CA 0.656 58.533 58.000 -0.204 0.000 1.340 140 F CB 0.087 38.950 39.000 -0.229 0.000 1.031 140 F HN 0.124 nan 8.300 nan 0.000 0.500 141 L N -0.576 120.808 121.223 0.267 0.000 2.049 141 L HA -0.104 4.235 4.340 -0.001 0.000 0.203 141 L C 2.213 179.222 176.870 0.231 0.000 1.074 141 L CA 1.241 56.275 54.840 0.324 0.000 0.749 141 L CB -1.457 40.825 42.059 0.373 0.000 0.907 141 L HN 0.114 nan 8.230 nan 0.000 0.439 142 L N -0.672 120.601 121.223 0.083 0.000 2.017 142 L HA -0.176 4.163 4.340 -0.001 0.000 0.208 142 L C 2.849 179.737 176.870 0.030 0.000 1.073 142 L CA 2.059 56.908 54.840 0.014 0.000 0.745 142 L CB -1.276 40.703 42.059 -0.134 0.000 0.894 142 L HN 0.424 nan 8.230 nan 0.000 0.432 143 S N -1.384 114.292 115.700 -0.040 0.000 2.383 143 S HA -0.140 4.330 4.470 -0.001 0.000 0.227 143 S C 2.233 176.796 174.600 -0.062 0.000 1.026 143 S CA 1.469 59.629 58.200 -0.067 0.000 0.981 143 S CB -0.340 62.783 63.200 -0.128 0.000 0.818 143 S HN 0.596 nan 8.310 nan 0.000 0.472 144 S N -0.029 115.624 115.700 -0.078 0.000 2.436 144 S HA 0.010 4.480 4.470 -0.001 0.000 0.228 144 S C 1.608 176.283 174.600 0.124 0.000 1.014 144 S CA 0.562 58.738 58.200 -0.039 0.000 0.950 144 S CB -0.869 62.252 63.200 -0.132 0.000 0.784 144 S HN 0.593 nan 8.310 nan 0.000 0.504 145 F N 2.614 122.555 119.950 -0.016 0.000 2.060 145 F HA 0.110 4.636 4.527 -0.001 0.000 0.295 145 F C 1.939 177.632 175.800 -0.177 0.000 1.120 145 F CA 1.395 59.214 58.000 -0.303 0.000 1.205 145 F CB -0.407 38.423 39.000 -0.283 0.000 0.986 145 F HN 0.130 nan 8.300 nan 0.000 0.470 146 I N 0.141 120.716 120.570 0.008 0.000 2.194 146 I HA -0.290 3.879 4.170 -0.001 0.000 0.246 146 I C 2.254 178.345 176.117 -0.044 0.000 1.093 146 I CA 1.742 63.037 61.300 -0.008 0.000 1.355 146 I CB -0.596 37.458 38.000 0.090 0.000 1.046 146 I HN 0.187 nan 8.210 nan 0.000 0.413 147 E N 0.563 120.749 120.200 -0.024 0.000 2.072 147 E HA -0.132 4.217 4.350 -0.001 0.000 0.190 147 E C 2.159 178.792 176.600 0.055 0.000 0.982 147 E CA 1.382 57.796 56.400 0.023 0.000 0.803 147 E CB -0.196 29.502 29.700 -0.002 0.000 0.755 147 E HN 0.304 nan 8.360 nan 0.000 0.453 148 T N 1.229 115.766 114.554 -0.027 0.000 2.635 148 T HA -0.204 4.145 4.350 -0.001 0.000 0.267 148 T C 1.699 176.489 174.700 0.150 0.000 1.040 148 T CA 1.410 63.533 62.100 0.038 0.000 1.156 148 T CB -0.436 68.389 68.868 -0.071 0.000 0.863 148 T HN 0.107 nan 8.240 nan 0.000 0.430 149 L N 1.342 122.489 121.223 -0.127 0.000 1.971 149 L HA -0.121 4.218 4.340 -0.001 0.000 0.215 149 L C 2.203 179.130 176.870 0.095 0.000 1.072 149 L CA 1.938 56.725 54.840 -0.088 0.000 0.758 149 L CB -0.762 41.045 42.059 -0.420 0.000 0.889 149 L HN 0.121 nan 8.230 nan 0.000 0.433 150 K N -1.411 119.034 120.400 0.075 0.000 2.074 150 K HA -0.275 4.044 4.320 -0.001 0.000 0.209 150 K C 1.891 178.651 176.600 0.268 0.000 1.048 150 K CA 2.218 58.575 56.287 0.118 0.000 0.926 150 K CB -0.679 31.936 32.500 0.190 0.000 0.713 150 K HN 0.621 nan 8.250 nan 0.000 0.444 151 W N 0.285 121.693 121.300 0.180 0.000 2.358 151 W HA -0.239 4.421 4.660 -0.001 0.000 0.303 151 W C 1.859 178.519 176.519 0.235 0.000 1.208 151 W CA 1.162 58.641 57.345 0.223 0.000 1.274 151 W CB -0.446 29.089 29.460 0.126 0.000 1.138 151 W HN 0.238 nan 8.180 nan 0.000 0.515 152 W N 1.082 122.318 121.300 -0.107 0.000 2.358 152 W HA -0.167 4.493 4.660 -0.001 0.000 0.303 152 W C 1.988 178.309 176.519 -0.330 0.000 1.208 152 W CA 2.516 59.631 57.345 -0.383 0.000 1.274 152 W CB -0.811 28.627 29.460 -0.036 0.000 1.138 152 W HN -0.091 nan 8.180 nan 0.000 0.515 153 L N -0.529 120.521 121.223 -0.288 0.000 2.201 153 L HA -0.194 4.145 4.340 -0.001 0.000 0.212 153 L C 2.048 178.654 176.870 -0.441 0.000 1.105 153 L CA 1.410 55.968 54.840 -0.469 0.000 0.775 153 L CB -0.922 40.932 42.059 -0.342 0.000 0.913 153 L HN 0.011 nan 8.230 nan 0.000 0.440 154 H N -1.580 117.318 119.070 -0.286 0.000 2.547 154 H HA 0.045 4.600 4.556 -0.001 0.000 0.272 154 H C 0.601 175.739 175.328 -0.316 0.000 0.989 154 H CA -0.003 55.897 56.048 -0.247 0.000 1.214 154 H CB 0.206 29.860 29.762 -0.180 0.000 1.389 154 H HN 0.186 nan 8.280 nan 0.000 0.577 155 Q N 0.809 120.395 119.800 -0.357 0.000 2.304 155 Q HA 0.048 4.388 4.340 -0.001 0.000 0.260 155 Q C 0.864 176.699 176.000 -0.276 0.000 0.965 155 Q CA 0.028 55.603 55.803 -0.380 0.000 0.898 155 Q CB 1.362 29.767 28.738 -0.555 0.000 1.196 155 Q HN 0.275 nan 8.270 nan 0.000 0.402 156 R N 0.891 121.282 120.500 -0.182 0.000 2.093 156 R HA -0.002 4.338 4.340 -0.001 0.000 0.224 156 R C 0.138 176.366 176.300 -0.121 0.000 1.101 156 R CA 1.053 57.070 56.100 -0.137 0.000 0.979 156 R CB 0.403 30.649 30.300 -0.090 0.000 0.877 156 R HN 0.449 nan 8.270 nan 0.000 0.441 157 Q N 1.577 121.315 119.800 -0.102 0.000 2.462 157 Q HA 0.223 4.563 4.340 -0.001 0.000 0.247 157 Q C -0.664 175.309 176.000 -0.046 0.000 1.044 157 Q CA -0.155 55.614 55.803 -0.057 0.000 0.803 157 Q CB 1.446 30.175 28.738 -0.015 0.000 1.190 157 Q HN 0.255 nan 8.270 nan 0.000 0.507 161 V N 0.404 120.413 119.914 0.157 0.000 2.392 161 V HA -0.151 3.969 4.120 -0.001 0.000 0.249 161 V C 2.264 178.285 176.094 -0.123 0.000 1.059 161 V CA 2.122 64.394 62.300 -0.046 0.000 1.051 161 V CB -1.045 30.831 31.823 0.089 0.000 0.658 161 V HN 0.919 nan 8.190 nan 0.000 0.455 162 E N 0.220 120.398 120.200 -0.036 0.000 2.072 162 E HA -0.229 4.121 4.350 -0.001 0.000 0.191 162 E C 1.900 178.430 176.600 -0.117 0.000 0.985 162 E CA 1.518 57.886 56.400 -0.053 0.000 0.801 162 E CB -0.681 29.010 29.700 -0.015 0.000 0.750 162 E HN 0.603 nan 8.360 nan 0.000 0.452 163 D N 1.436 121.768 120.400 -0.113 0.000 2.116 163 D HA -0.155 4.484 4.640 -0.001 0.000 0.193 163 D C 2.156 178.317 176.300 -0.231 0.000 0.998 163 D CA 0.800 54.670 54.000 -0.216 0.000 0.836 163 D CB -0.387 40.410 40.800 -0.005 0.000 0.951 163 D HN 0.111 nan 8.370 nan 0.000 0.449 164 L N 0.240 121.367 121.223 -0.160 0.000 2.046 164 L HA -0.117 4.222 4.340 -0.001 0.000 0.208 164 L C 2.165 178.965 176.870 -0.117 0.000 1.077 164 L CA 1.063 55.796 54.840 -0.178 0.000 0.747 164 L CB -0.302 41.349 42.059 -0.681 0.000 0.896 164 L HN 0.007 nan 8.230 nan 0.000 0.432 165 L N -0.145 120.987 121.223 -0.152 0.000 2.131 165 L HA -0.224 4.116 4.340 -0.001 0.000 0.210 165 L C 2.478 179.374 176.870 0.045 0.000 1.092 165 L CA 1.965 56.789 54.840 -0.025 0.000 0.759 165 L CB -0.755 41.284 42.059 -0.034 0.000 0.903 165 L HN 0.388 nan 8.230 nan 0.000 0.435 166 K N -1.501 118.852 120.400 -0.079 0.000 1.980 166 K HA -0.213 4.106 4.320 -0.001 0.000 0.208 166 K C 2.132 178.706 176.600 -0.044 0.000 1.043 166 K CA 1.712 57.924 56.287 -0.124 0.000 0.938 166 K CB -0.512 31.775 32.500 -0.355 0.000 0.724 166 K HN 0.252 nan 8.250 nan 0.000 0.438 167 Y N -0.135 120.207 120.300 0.069 0.000 2.315 167 Y HA -0.217 4.333 4.550 -0.001 0.000 0.288 167 Y C 2.258 178.203 175.900 0.075 0.000 1.154 167 Y CA 1.220 59.355 58.100 0.059 0.000 1.229 167 Y CB -0.888 37.601 38.460 0.049 0.000 0.980 167 Y HN 0.321 nan 8.280 nan 0.000 0.540 168 Y N -0.725 119.647 120.300 0.120 0.000 2.206 168 Y HA -0.104 4.446 4.550 -0.001 0.000 0.292 168 Y C 2.046 178.009 175.900 0.104 0.000 1.123 168 Y CA 0.992 59.145 58.100 0.089 0.000 1.142 168 Y CB -0.511 37.981 38.460 0.054 0.000 1.006 168 Y HN -0.022 nan 8.280 nan 0.000 0.518 169 L N 0.685 121.934 121.223 0.043 0.000 2.083 169 L HA -0.090 4.250 4.340 -0.001 0.000 0.209 169 L C 1.657 178.548 176.870 0.036 0.000 1.083 169 L CA 1.796 56.633 54.840 -0.006 0.000 0.752 169 L CB -1.743 40.413 42.059 0.163 0.000 0.899 169 L HN 0.453 nan 8.230 nan 0.000 0.433 173 E N 2.872 123.093 120.200 0.036 0.000 2.481 173 E HA 0.366 4.716 4.350 -0.001 0.000 0.263 173 E C -0.112 176.507 176.600 0.032 0.000 0.992 173 E CA 0.458 56.913 56.400 0.093 0.000 0.938 173 E CB 1.051 30.821 29.700 0.117 0.000 0.933 173 E HN 0.690 nan 8.360 nan 0.000 0.453 174 R N 0.000 120.512 120.500 0.021 0.000 2.786 174 R HA 0.000 4.339 4.340 -0.001 0.000 0.208 174 R CA 0.000 56.095 56.100 -0.009 0.000 0.921 174 R CB 0.000 30.288 30.300 -0.020 0.000 0.687 174 R HN 0.000 nan 8.270 nan 0.000 0.535