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 3k29_1_A DATA FIRST_RESID 2 DATA SEQUENCE VRYPLEPVLS IKKDRVDRAE KVVKEKRRLL ELEQEKLRER ESERDKVKNH DATA SEQUENCE YXQKIRQLRE QLDDGTTSDA ILKXKAYIKV VAIQLSEEEE KVNKQKENVL DATA SEQUENCE AASKELERAE VELTKRRKEE EKTRLHKEEW XKEALKEEAR QEEKEQDEXG DATA SEQUENCE QLLHQLHKQK Q 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 V HA 0.000 nan 4.120 nan 0.000 0.244 2 V C 0.000 176.281 176.094 0.312 0.000 1.182 2 V CA 0.000 62.425 62.300 0.208 0.000 1.235 2 V CB 0.000 31.970 31.823 0.246 0.000 1.184 3 R N 1.718 122.326 120.500 0.181 0.000 2.607 3 R HA 0.508 4.845 4.340 -0.005 0.000 0.261 3 R C -0.374 175.782 176.300 -0.241 0.000 1.051 3 R CA -0.845 55.316 56.100 0.102 0.000 1.110 3 R CB 1.171 31.485 30.300 0.024 0.000 1.158 3 R HN 0.642 nan 8.270 nan 0.000 0.543 4 Y N 2.572 122.466 120.300 -0.677 0.000 2.632 4 Y HA 0.047 4.594 4.550 -0.005 0.000 0.329 4 Y C -1.565 173.884 175.900 -0.750 0.000 1.174 4 Y CA -1.701 55.631 58.100 -1.280 0.000 1.469 4 Y CB 0.395 38.428 38.460 -0.712 0.000 1.242 4 Y HN 0.382 nan 8.280 nan 0.000 0.540 5 P HA -0.109 nan 4.420 nan 0.000 0.220 5 P C 0.557 177.384 177.300 -0.787 0.000 1.148 5 P CA 1.564 64.214 63.100 -0.749 0.000 0.803 5 P CB 0.206 31.563 31.700 -0.573 0.000 0.782 6 L N -1.234 119.139 121.223 -1.417 0.000 2.928 6 L HA 0.186 4.523 4.340 -0.005 0.000 0.246 6 L C 1.851 178.421 176.870 -0.500 0.000 1.239 6 L CA -0.084 54.230 54.840 -0.877 0.000 1.035 6 L CB -0.194 41.465 42.059 -0.668 0.000 1.360 6 L HN -0.128 nan 8.230 nan 0.000 0.529 7 E N 1.763 121.725 120.200 -0.396 0.000 2.097 7 E HA -0.195 4.152 4.350 -0.005 0.000 0.196 7 E C -0.711 175.863 176.600 -0.043 0.000 1.000 7 E CA 1.935 58.310 56.400 -0.041 0.000 0.804 7 E CB -0.659 29.014 29.700 -0.045 0.000 0.740 7 E HN 0.276 nan 8.360 nan 0.000 0.454 8 P HA -0.124 nan 4.420 nan 0.000 0.218 8 P C 1.333 178.610 177.300 -0.038 0.000 1.148 8 P CA 0.973 64.038 63.100 -0.059 0.000 0.822 8 P CB 0.085 31.740 31.700 -0.074 0.000 0.784 9 V N -0.582 119.305 119.914 -0.045 0.000 2.323 9 V HA -0.192 3.926 4.120 -0.005 0.000 0.244 9 V C 2.356 178.462 176.094 0.020 0.000 1.041 9 V CA 1.380 63.672 62.300 -0.014 0.000 1.025 9 V CB -1.169 30.645 31.823 -0.014 0.000 0.656 9 V HN 0.048 nan 8.190 nan 0.000 0.451 10 L N 0.004 121.260 121.223 0.055 0.000 2.012 10 L HA -0.153 4.184 4.340 -0.005 0.000 0.210 10 L C 2.631 179.520 176.870 0.031 0.000 1.073 10 L CA 2.374 57.253 54.840 0.065 0.000 0.748 10 L CB -0.838 41.292 42.059 0.118 0.000 0.891 10 L HN 0.303 nan 8.230 nan 0.000 0.431 11 S N -0.607 115.107 115.700 0.023 0.000 2.359 11 S HA -0.230 4.238 4.470 -0.005 0.000 0.223 11 S C 2.027 176.630 174.600 0.005 0.000 1.039 11 S CA 1.991 60.197 58.200 0.010 0.000 1.042 11 S CB -0.472 62.730 63.200 0.003 0.000 0.915 11 S HN 0.489 nan 8.310 nan 0.000 0.439 12 I N 0.920 121.490 120.570 0.001 0.000 2.208 12 I HA -0.212 3.956 4.170 -0.005 0.000 0.245 12 I C 2.499 178.617 176.117 0.001 0.000 1.097 12 I CA 1.348 62.648 61.300 -0.001 0.000 1.363 12 I CB -0.238 37.759 38.000 -0.005 0.000 1.051 12 I HN 0.259 nan 8.210 nan 0.000 0.413 13 K N 0.560 120.963 120.400 0.004 0.000 2.155 13 K HA -0.130 4.187 4.320 -0.005 0.000 0.203 13 K C 2.082 178.682 176.600 0.001 0.000 1.052 13 K CA 0.980 57.269 56.287 0.003 0.000 0.948 13 K CB -0.010 32.493 32.500 0.005 0.000 0.728 13 K HN 0.283 nan 8.250 nan 0.000 0.448 14 K N 0.872 121.273 120.400 0.002 0.000 2.026 14 K HA -0.140 4.177 4.320 -0.005 0.000 0.208 14 K C 1.617 178.217 176.600 -0.000 0.000 1.048 14 K CA 1.553 57.840 56.287 0.001 0.000 0.929 14 K CB -0.042 32.460 32.500 0.003 0.000 0.713 14 K HN 0.060 nan 8.250 nan 0.000 0.439 15 D N 0.453 120.853 120.400 0.000 0.000 2.149 15 D HA -0.133 4.505 4.640 -0.005 0.000 0.198 15 D C 1.915 178.214 176.300 -0.002 0.000 0.990 15 D CA 1.107 55.106 54.000 -0.001 0.000 0.839 15 D CB -0.034 40.766 40.800 -0.001 0.000 0.948 15 D HN 0.164 nan 8.370 nan 0.000 0.460 16 R N 0.225 120.724 120.500 -0.002 0.000 2.092 16 R HA -0.028 4.309 4.340 -0.005 0.000 0.231 16 R C 2.368 178.667 176.300 -0.002 0.000 1.119 16 R CA 0.462 56.561 56.100 -0.002 0.000 0.970 16 R CB -0.310 29.989 30.300 -0.002 0.000 0.864 16 R HN 0.105 nan 8.270 nan 0.000 0.440 17 V N 1.777 121.689 119.914 -0.003 0.000 2.295 17 V HA -0.259 3.858 4.120 -0.005 0.000 0.246 17 V C 1.574 177.666 176.094 -0.003 0.000 1.049 17 V CA 2.038 64.336 62.300 -0.003 0.000 1.024 17 V CB -0.490 31.331 31.823 -0.004 0.000 0.648 17 V HN 0.231 nan 8.190 nan 0.000 0.447 18 D N 0.001 120.399 120.400 -0.002 0.000 2.106 18 D HA -0.186 4.452 4.640 -0.005 0.000 0.191 18 D C 2.394 178.693 176.300 -0.002 0.000 0.997 18 D CA 1.480 55.479 54.000 -0.002 0.000 0.834 18 D CB -0.343 40.456 40.800 -0.001 0.000 0.956 18 D HN 0.382 nan 8.370 nan 0.000 0.448 19 R N 0.388 120.887 120.500 -0.002 0.000 2.091 19 R HA -0.030 4.307 4.340 -0.005 0.000 0.238 19 R C 2.241 178.540 176.300 -0.002 0.000 1.136 19 R CA 1.269 57.368 56.100 -0.002 0.000 0.959 19 R CB -0.324 29.975 30.300 -0.002 0.000 0.856 19 R HN 0.147 nan 8.270 nan 0.000 0.437 20 A N 1.183 124.001 122.820 -0.002 0.000 1.968 20 A HA -0.144 4.173 4.320 -0.005 0.000 0.217 20 A C 1.892 179.475 177.584 -0.002 0.000 1.169 20 A CA 1.048 53.084 52.037 -0.002 0.000 0.638 20 A CB -0.201 18.797 19.000 -0.002 0.000 0.812 20 A HN 0.295 nan 8.150 nan 0.000 0.446 21 E N -0.293 119.906 120.200 -0.002 0.000 2.051 21 E HA -0.223 4.124 4.350 -0.005 0.000 0.192 21 E C 2.077 178.676 176.600 -0.002 0.000 0.991 21 E CA 1.494 57.892 56.400 -0.002 0.000 0.799 21 E CB -0.130 29.569 29.700 -0.002 0.000 0.748 21 E HN 0.669 nan 8.360 nan 0.000 0.449 22 K N 0.832 121.231 120.400 -0.001 0.000 2.097 22 K HA -0.144 4.173 4.320 -0.005 0.000 0.206 22 K C 2.033 178.632 176.600 -0.001 0.000 1.049 22 K CA 1.093 57.379 56.287 -0.001 0.000 0.933 22 K CB 0.048 32.547 32.500 -0.001 0.000 0.717 22 K HN -0.040 nan 8.250 nan 0.000 0.442 23 V N 0.782 120.695 119.914 -0.001 0.000 2.343 23 V HA -0.224 3.893 4.120 -0.005 0.000 0.247 23 V C 2.335 178.429 176.094 -0.001 0.000 1.051 23 V CA 1.492 63.792 62.300 -0.001 0.000 1.036 23 V CB -0.137 31.685 31.823 -0.001 0.000 0.654 23 V HN 0.181 nan 8.190 nan 0.000 0.451 24 V N 0.399 120.312 119.914 -0.001 0.000 2.287 24 V HA -0.356 3.761 4.120 -0.005 0.000 0.248 24 V C 2.462 178.555 176.094 -0.001 0.000 1.053 24 V CA 2.632 64.931 62.300 -0.001 0.000 1.027 24 V CB -0.719 31.103 31.823 -0.001 0.000 0.646 24 V HN 0.654 nan 8.190 nan 0.000 0.447 25 K N 0.210 120.609 120.400 -0.001 0.000 2.097 25 K HA -0.265 4.052 4.320 -0.005 0.000 0.206 25 K C 2.097 178.696 176.600 -0.001 0.000 1.049 25 K CA 2.023 58.309 56.287 -0.001 0.000 0.933 25 K CB -0.158 32.341 32.500 -0.001 0.000 0.717 25 K HN 0.429 nan 8.250 nan 0.000 0.442 26 E N 0.994 121.194 120.200 -0.001 0.000 2.072 26 E HA -0.139 4.208 4.350 -0.005 0.000 0.191 26 E C 1.583 178.183 176.600 -0.001 0.000 0.985 26 E CA 1.434 57.834 56.400 -0.001 0.000 0.801 26 E CB 0.075 29.775 29.700 -0.001 0.000 0.750 26 E HN 0.164 nan 8.360 nan 0.000 0.452 27 K N 0.392 120.791 120.400 -0.001 0.000 2.097 27 K HA -0.105 4.212 4.320 -0.005 0.000 0.206 27 K C 2.244 178.843 176.600 -0.001 0.000 1.049 27 K CA 1.042 57.328 56.287 -0.001 0.000 0.933 27 K CB -0.382 32.118 32.500 -0.001 0.000 0.717 27 K HN 0.019 nan 8.250 nan 0.000 0.442 28 R N 0.952 121.451 120.500 -0.001 0.000 2.096 28 R HA -0.071 4.267 4.340 -0.005 0.000 0.240 28 R C 2.414 178.714 176.300 -0.001 0.000 1.139 28 R CA 1.603 57.702 56.100 -0.001 0.000 0.952 28 R CB -0.336 29.963 30.300 -0.001 0.000 0.854 28 R HN 0.165 nan 8.270 nan 0.000 0.436 29 R N 0.109 120.609 120.500 -0.001 0.000 2.081 29 R HA -0.078 4.259 4.340 -0.005 0.000 0.235 29 R C 2.113 178.413 176.300 -0.001 0.000 1.131 29 R CA 1.406 57.506 56.100 -0.001 0.000 0.960 29 R CB -0.270 30.030 30.300 -0.001 0.000 0.856 29 R HN 0.224 nan 8.270 nan 0.000 0.436 30 L N 0.537 121.759 121.223 -0.001 0.000 2.093 30 L HA -0.195 4.143 4.340 -0.005 0.000 0.208 30 L C 2.438 179.308 176.870 -0.001 0.000 1.085 30 L CA 0.590 55.430 54.840 -0.001 0.000 0.755 30 L CB -0.425 41.633 42.059 -0.001 0.000 0.904 30 L HN 0.265 nan 8.230 nan 0.000 0.435 31 L N 0.098 121.320 121.223 -0.001 0.000 2.056 31 L HA -0.180 4.157 4.340 -0.005 0.000 0.207 31 L C 2.415 179.284 176.870 -0.000 0.000 1.078 31 L CA 1.731 56.570 54.840 -0.001 0.000 0.749 31 L CB -0.538 41.521 42.059 -0.001 0.000 0.901 31 L HN 0.133 nan 8.230 nan 0.000 0.433 32 E N -0.249 119.951 120.200 -0.000 0.000 2.077 32 E HA -0.213 4.134 4.350 -0.005 0.000 0.193 32 E C 2.048 178.648 176.600 -0.000 0.000 0.989 32 E CA 1.519 57.919 56.400 -0.000 0.000 0.800 32 E CB -0.506 29.194 29.700 -0.000 0.000 0.746 32 E HN 0.390 nan 8.360 nan 0.000 0.452 33 L N 1.161 122.384 121.223 -0.000 0.000 2.013 33 L HA -0.209 4.128 4.340 -0.005 0.000 0.212 33 L C 2.296 179.165 176.870 -0.001 0.000 1.073 33 L CA 1.923 56.762 54.840 -0.000 0.000 0.753 33 L CB -0.891 41.167 42.059 -0.001 0.000 0.890 33 L HN 0.173 nan 8.230 nan 0.000 0.432 34 E N -0.765 119.434 120.200 -0.001 0.000 2.077 34 E HA -0.191 4.156 4.350 -0.005 0.000 0.193 34 E C 2.176 178.776 176.600 -0.001 0.000 0.989 34 E CA 0.752 57.152 56.400 -0.001 0.000 0.800 34 E CB -0.318 29.382 29.700 -0.001 0.000 0.746 34 E HN 0.548 nan 8.360 nan 0.000 0.452 35 Q N 0.529 120.329 119.800 -0.000 0.000 2.096 35 Q HA -0.174 4.163 4.340 -0.005 0.000 0.204 35 Q C 2.089 178.089 176.000 0.000 0.000 0.982 35 Q CA 0.959 56.762 55.803 -0.000 0.000 0.850 35 Q CB -0.167 28.571 28.738 0.000 0.000 0.901 35 Q HN 0.301 nan 8.270 nan 0.000 0.422 36 E N 1.290 121.490 120.200 0.000 0.000 2.077 36 E HA -0.157 4.190 4.350 -0.005 0.000 0.193 36 E C 1.729 178.330 176.600 0.000 0.000 0.989 36 E CA 1.101 57.501 56.400 0.000 0.000 0.800 36 E CB 0.161 29.861 29.700 0.000 0.000 0.746 36 E HN 0.300 nan 8.360 nan 0.000 0.452 37 K N 0.230 120.629 120.400 -0.000 0.000 2.097 37 K HA -0.133 4.184 4.320 -0.005 0.000 0.205 37 K C 2.197 178.797 176.600 -0.001 0.000 1.050 37 K CA 0.760 57.047 56.287 -0.001 0.000 0.938 37 K CB -0.181 32.319 32.500 -0.001 0.000 0.718 37 K HN 0.029 nan 8.250 nan 0.000 0.442 38 L N 1.726 122.948 121.223 -0.001 0.000 2.042 38 L HA -0.173 4.164 4.340 -0.005 0.000 0.210 38 L C 2.054 178.924 176.870 0.000 0.000 1.076 38 L CA 1.674 56.514 54.840 -0.000 0.000 0.749 38 L CB -0.254 41.805 42.059 -0.000 0.000 0.893 38 L HN 0.035 nan 8.230 nan 0.000 0.432 39 R N -0.605 119.896 120.500 0.001 0.000 2.081 39 R HA -0.153 4.184 4.340 -0.005 0.000 0.235 39 R C 2.206 178.507 176.300 0.002 0.000 1.131 39 R CA 1.617 57.718 56.100 0.002 0.000 0.960 39 R CB -0.349 29.952 30.300 0.002 0.000 0.856 39 R HN 0.535 nan 8.270 nan 0.000 0.436 40 E N 0.118 120.319 120.200 0.001 0.000 2.051 40 E HA -0.172 4.175 4.350 -0.005 0.000 0.192 40 E C 2.137 178.737 176.600 0.001 0.000 0.991 40 E CA 0.900 57.301 56.400 0.001 0.000 0.799 40 E CB 0.077 29.777 29.700 0.000 0.000 0.748 40 E HN 0.215 nan 8.360 nan 0.000 0.449 41 R N 0.813 121.313 120.500 -0.000 0.000 2.083 41 R HA -0.145 4.192 4.340 -0.005 0.000 0.237 41 R C 2.069 178.369 176.300 -0.000 0.000 1.137 41 R CA 1.150 57.249 56.100 -0.001 0.000 0.951 41 R CB -0.546 29.752 30.300 -0.002 0.000 0.851 41 R HN 0.340 nan 8.270 nan 0.000 0.434 42 E N 0.385 120.586 120.200 0.001 0.000 2.204 42 E HA -0.116 4.231 4.350 -0.005 0.000 0.194 42 E C 1.975 178.578 176.600 0.005 0.000 0.989 42 E CA 1.163 57.564 56.400 0.003 0.000 0.824 42 E CB -0.014 29.688 29.700 0.003 0.000 0.756 42 E HN 0.197 nan 8.360 nan 0.000 0.477 43 S N 0.578 116.281 115.700 0.005 0.000 2.357 43 S HA -0.153 4.314 4.470 -0.005 0.000 0.221 43 S C 1.850 176.455 174.600 0.008 0.000 1.031 43 S CA 0.885 59.089 58.200 0.007 0.000 0.982 43 S CB -0.010 63.193 63.200 0.005 0.000 0.853 43 S HN 0.116 nan 8.310 nan 0.000 0.458 44 E N 1.319 121.522 120.200 0.005 0.000 2.110 44 E HA -0.092 4.255 4.350 -0.005 0.000 0.193 44 E C 2.273 178.877 176.600 0.007 0.000 0.988 44 E CA 0.559 56.962 56.400 0.005 0.000 0.804 44 E CB -0.453 29.247 29.700 0.002 0.000 0.745 44 E HN 0.438 nan 8.360 nan 0.000 0.458 45 R N 1.197 121.700 120.500 0.005 0.000 2.075 45 R HA -0.135 4.203 4.340 -0.005 0.000 0.232 45 R C 1.296 177.605 176.300 0.015 0.000 1.126 45 R CA 1.355 57.457 56.100 0.003 0.000 0.963 45 R CB -0.169 30.130 30.300 -0.002 0.000 0.858 45 R HN 0.057 nan 8.270 nan 0.000 0.435 46 D N 1.117 121.528 120.400 0.018 0.000 2.144 46 D HA -0.178 4.459 4.640 -0.005 0.000 0.199 46 D C 1.891 178.216 176.300 0.041 0.000 0.984 46 D CA 1.558 55.575 54.000 0.029 0.000 0.834 46 D CB -0.073 40.741 40.800 0.023 0.000 0.955 46 D HN 0.509 nan 8.370 nan 0.000 0.465 47 K N 0.716 121.138 120.400 0.036 0.000 2.097 47 K HA -0.056 4.261 4.320 -0.005 0.000 0.205 47 K C 2.048 178.698 176.600 0.083 0.000 1.050 47 K CA 0.892 57.207 56.287 0.048 0.000 0.938 47 K CB -0.515 32.001 32.500 0.026 0.000 0.718 47 K HN -0.008 nan 8.250 nan 0.000 0.442 48 V N 2.237 122.193 119.914 0.070 0.000 2.358 48 V HA -0.208 3.910 4.120 -0.005 0.000 0.246 48 V C 2.638 178.799 176.094 0.111 0.000 1.047 48 V CA 1.946 64.305 62.300 0.097 0.000 1.035 48 V CB -0.576 31.266 31.823 0.033 0.000 0.658 48 V HN 0.409 nan 8.190 nan 0.000 0.452 49 K N 0.301 120.748 120.400 0.078 0.000 2.097 49 K HA -0.259 4.058 4.320 -0.005 0.000 0.206 49 K C 2.022 178.710 176.600 0.146 0.000 1.049 49 K CA 2.061 58.413 56.287 0.108 0.000 0.933 49 K CB -0.198 32.345 32.500 0.071 0.000 0.717 49 K HN 0.500 nan 8.250 nan 0.000 0.442 50 N N -0.145 118.627 118.700 0.120 0.000 2.142 50 N HA -0.200 4.537 4.740 -0.005 0.000 0.186 50 N C 1.880 177.483 175.510 0.155 0.000 1.023 50 N CA 1.274 54.391 53.050 0.112 0.000 0.852 50 N CB -0.109 38.432 38.487 0.089 0.000 0.998 50 N HN 0.244 nan 8.380 nan 0.000 0.424 51 H N -0.998 118.118 119.070 0.077 0.000 2.387 51 H HA -0.086 4.470 4.556 0.000 0.000 0.299 51 H C 0.199 175.595 175.328 0.114 0.000 1.090 51 H CA 1.118 57.217 56.048 0.085 0.000 1.332 51 H CB -0.557 29.253 29.762 0.079 0.000 1.386 51 H HN 0.301 nan 8.280 nan 0.000 0.516 55 K N 1.393 121.736 120.400 -0.095 0.000 2.057 55 K HA 0.004 4.321 4.320 -0.005 0.000 0.207 55 K C 1.889 178.416 176.600 -0.121 0.000 1.049 55 K CA 1.346 57.576 56.287 -0.096 0.000 0.931 55 K CB -0.229 32.174 32.500 -0.161 0.000 0.714 55 K HN 0.300 nan 8.250 nan 0.000 0.440 56 I N 0.585 121.027 120.570 -0.214 0.000 2.226 56 I HA -0.265 3.902 4.170 -0.005 0.000 0.245 56 I C 2.473 178.517 176.117 -0.122 0.000 1.100 56 I CA 1.248 62.419 61.300 -0.214 0.000 1.374 56 I CB -0.165 37.635 38.000 -0.334 0.000 1.057 56 I HN 0.131 nan 8.210 nan 0.000 0.413 57 R N 0.189 120.630 120.500 -0.099 0.000 2.092 57 R HA -0.159 4.178 4.340 -0.005 0.000 0.231 57 R C 2.325 178.602 176.300 -0.038 0.000 1.119 57 R CA 1.181 57.246 56.100 -0.058 0.000 0.970 57 R CB -0.218 30.057 30.300 -0.042 0.000 0.864 57 R HN 0.448 nan 8.270 nan 0.000 0.440 58 Q N 0.251 120.032 119.800 -0.031 0.000 2.084 58 Q HA -0.159 4.178 4.340 -0.005 0.000 0.202 58 Q C 2.056 178.048 176.000 -0.014 0.000 0.978 58 Q CA 1.190 56.986 55.803 -0.011 0.000 0.844 58 Q CB -0.097 28.645 28.738 0.007 0.000 0.898 58 Q HN 0.168 nan 8.270 nan 0.000 0.426 59 L N 0.640 121.848 121.223 -0.025 0.000 2.056 59 L HA -0.148 4.190 4.340 -0.005 0.000 0.207 59 L C 2.196 179.051 176.870 -0.025 0.000 1.078 59 L CA 1.734 56.561 54.840 -0.022 0.000 0.749 59 L CB -0.354 41.687 42.059 -0.030 0.000 0.901 59 L HN 0.053 nan 8.230 nan 0.000 0.433 60 R N 0.032 120.511 120.500 -0.035 0.000 2.091 60 R HA -0.187 4.150 4.340 -0.005 0.000 0.238 60 R C 2.128 178.416 176.300 -0.021 0.000 1.136 60 R CA 1.975 58.057 56.100 -0.031 0.000 0.959 60 R CB -0.241 30.035 30.300 -0.040 0.000 0.856 60 R HN 0.594 nan 8.270 nan 0.000 0.437 61 E N -0.220 119.970 120.200 -0.018 0.000 2.110 61 E HA -0.195 4.152 4.350 -0.005 0.000 0.193 61 E C 2.144 178.740 176.600 -0.008 0.000 0.988 61 E CA 0.917 57.310 56.400 -0.011 0.000 0.804 61 E CB 0.042 29.737 29.700 -0.008 0.000 0.745 61 E HN 0.267 nan 8.360 nan 0.000 0.458 62 Q N 0.374 120.169 119.800 -0.007 0.000 2.079 62 Q HA -0.097 4.240 4.340 -0.005 0.000 0.200 62 Q C 2.415 178.412 176.000 -0.006 0.000 0.974 62 Q CA 0.946 56.746 55.803 -0.005 0.000 0.840 62 Q CB -0.220 28.517 28.738 -0.002 0.000 0.898 62 Q HN 0.376 nan 8.270 nan 0.000 0.430 63 L N 0.971 122.189 121.223 -0.009 0.000 2.046 63 L HA -0.224 4.113 4.340 -0.005 0.000 0.208 63 L C 1.883 178.749 176.870 -0.008 0.000 1.077 63 L CA 1.233 56.068 54.840 -0.009 0.000 0.747 63 L CB -0.485 41.566 42.059 -0.012 0.000 0.896 63 L HN 0.126 nan 8.230 nan 0.000 0.432 64 D N -0.166 120.229 120.400 -0.009 0.000 2.144 64 D HA -0.175 4.463 4.640 -0.005 0.000 0.199 64 D C 1.741 178.038 176.300 -0.005 0.000 0.984 64 D CA 1.118 55.114 54.000 -0.007 0.000 0.834 64 D CB -0.274 40.521 40.800 -0.008 0.000 0.955 64 D HN 0.278 nan 8.370 nan 0.000 0.465 65 D N -0.043 120.355 120.400 -0.005 0.000 2.312 65 D HA 0.111 4.748 4.640 -0.005 0.000 0.211 65 D C 0.942 177.240 176.300 -0.003 0.000 0.964 65 D CA 1.020 55.018 54.000 -0.003 0.000 0.877 65 D CB 0.174 40.972 40.800 -0.002 0.000 0.924 65 D HN 0.246 nan 8.370 nan 0.000 0.515 66 G N -0.109 108.689 108.800 -0.003 0.000 3.172 66 G HA2 -0.059 3.898 3.960 -0.005 0.000 0.686 66 G HA3 -0.059 3.898 3.960 -0.005 0.000 0.686 66 G C -0.186 174.713 174.900 -0.002 0.000 1.009 66 G CA 0.004 45.102 45.100 -0.002 0.000 0.787 66 G HN 0.269 nan 8.290 nan 0.000 0.559 67 T N 0.029 114.582 114.554 -0.001 0.000 2.572 67 T HA 0.934 5.281 4.350 -0.005 0.000 0.274 67 T C 0.460 175.160 174.700 0.000 0.000 0.949 67 T CA 1.135 63.235 62.100 -0.000 0.000 1.126 67 T CB 1.447 70.315 68.868 -0.000 0.000 1.478 67 T HN 2.172 nan 8.240 nan 0.000 0.492 68 T N -1.505 113.049 114.554 0.001 0.000 2.906 68 T HA 0.516 4.863 4.350 -0.005 0.000 0.295 68 T C 1.106 175.807 174.700 0.003 0.000 1.075 68 T CA 0.148 62.249 62.100 0.002 0.000 1.005 68 T CB 1.328 70.197 68.868 0.002 0.000 1.136 68 T HN 0.430 nan 8.240 nan 0.000 0.498 69 S N 0.341 116.043 115.700 0.003 0.000 2.383 69 S HA -0.154 4.313 4.470 -0.005 0.000 0.229 69 S C 1.389 175.992 174.600 0.005 0.000 1.030 69 S CA 1.962 60.164 58.200 0.004 0.000 1.002 69 S CB -0.893 62.309 63.200 0.003 0.000 0.829 69 S HN 0.755 nan 8.310 nan 0.000 0.467 70 D N 1.214 121.617 120.400 0.005 0.000 2.117 70 D HA -0.002 4.635 4.640 -0.005 0.000 0.197 70 D C 2.207 178.513 176.300 0.009 0.000 0.987 70 D CA 1.362 55.366 54.000 0.007 0.000 0.829 70 D CB -0.643 40.160 40.800 0.005 0.000 0.961 70 D HN 0.502 nan 8.370 nan 0.000 0.460 71 A N 0.428 123.252 122.820 0.007 0.000 1.969 71 A HA -0.085 4.232 4.320 -0.005 0.000 0.218 71 A C 2.355 179.946 177.584 0.012 0.000 1.169 71 A CA 0.659 52.701 52.037 0.009 0.000 0.635 71 A CB -0.590 18.414 19.000 0.006 0.000 0.810 71 A HN 0.177 nan 8.150 nan 0.000 0.445 72 I N -0.768 119.807 120.570 0.009 0.000 2.179 72 I HA -0.261 3.906 4.170 -0.005 0.000 0.242 72 I C 2.430 178.556 176.117 0.015 0.000 1.088 72 I CA 1.158 62.463 61.300 0.009 0.000 1.357 72 I CB -0.301 37.701 38.000 0.004 0.000 1.051 72 I HN 0.277 nan 8.210 nan 0.000 0.409 73 L N 0.586 121.818 121.223 0.015 0.000 2.046 73 L HA -0.192 4.145 4.340 -0.005 0.000 0.208 73 L C 1.752 178.640 176.870 0.030 0.000 1.077 73 L CA 1.315 56.167 54.840 0.020 0.000 0.747 73 L CB -0.322 41.747 42.059 0.016 0.000 0.896 73 L HN 0.163 nan 8.230 nan 0.000 0.432 77 A N 0.815 123.678 122.820 0.073 0.000 1.898 77 A HA -0.165 4.152 4.320 -0.005 0.000 0.216 77 A C 1.864 179.529 177.584 0.134 0.000 1.181 77 A CA 1.556 53.645 52.037 0.086 0.000 0.620 77 A CB -0.598 18.452 19.000 0.082 0.000 0.819 77 A HN 0.388 nan 8.150 nan 0.000 0.442 78 Y N 0.441 120.753 120.300 0.020 0.000 2.242 78 Y HA -0.101 4.446 4.550 -0.004 0.000 0.291 78 Y C 1.936 177.857 175.900 0.035 0.000 1.137 78 Y CA 1.049 59.164 58.100 0.025 0.000 1.181 78 Y CB -0.352 38.120 38.460 0.021 0.000 0.989 78 Y HN 0.271 nan 8.280 nan 0.000 0.527 79 I N 0.077 120.603 120.570 -0.073 0.000 2.208 79 I HA -0.381 3.786 4.170 -0.005 0.000 0.245 79 I C 2.313 178.427 176.117 -0.004 0.000 1.097 79 I CA 1.725 62.975 61.300 -0.084 0.000 1.363 79 I CB -0.356 37.624 38.000 -0.033 0.000 1.051 79 I HN 0.109 nan 8.210 nan 0.000 0.413 80 K N 0.155 120.556 120.400 0.001 0.000 2.103 80 K HA -0.154 4.163 4.320 -0.005 0.000 0.207 80 K C 2.032 178.599 176.600 -0.054 0.000 1.048 80 K CA 1.300 57.587 56.287 -0.001 0.000 0.930 80 K CB -0.232 32.276 32.500 0.014 0.000 0.716 80 K HN 0.148 nan 8.250 nan 0.000 0.444 81 V N 0.766 120.633 119.914 -0.078 0.000 2.295 81 V HA -0.234 3.883 4.120 -0.005 0.000 0.246 81 V C 2.182 178.176 176.094 -0.166 0.000 1.049 81 V CA 1.599 63.850 62.300 -0.082 0.000 1.024 81 V CB -0.307 31.527 31.823 0.019 0.000 0.648 81 V HN 0.101 nan 8.190 nan 0.000 0.447 82 V N 0.266 119.996 119.914 -0.306 0.000 2.427 82 V HA -0.205 3.912 4.120 -0.005 0.000 0.248 82 V C 2.703 178.570 176.094 -0.379 0.000 1.051 82 V CA 1.716 63.840 62.300 -0.294 0.000 1.048 82 V CB -1.189 30.433 31.823 -0.334 0.000 0.666 82 V HN 0.548 nan 8.190 nan 0.000 0.456 83 A N 0.180 122.736 122.820 -0.440 0.000 1.908 83 A HA -0.212 4.105 4.320 -0.005 0.000 0.218 83 A C 2.183 179.555 177.584 -0.355 0.000 1.181 83 A CA 2.121 53.773 52.037 -0.641 0.000 0.627 83 A CB -0.552 18.268 19.000 -0.301 0.000 0.818 83 A HN 0.534 nan 8.150 nan 0.000 0.445 84 I N -0.746 119.701 120.570 -0.205 0.000 2.286 84 I HA -0.274 3.893 4.170 -0.005 0.000 0.245 84 I C 2.730 178.773 176.117 -0.123 0.000 1.104 84 I CA 1.286 62.508 61.300 -0.130 0.000 1.397 84 I CB -0.456 37.499 38.000 -0.076 0.000 1.072 84 I HN 0.429 nan 8.210 nan 0.000 0.417 85 Q N 0.321 120.046 119.800 -0.125 0.000 2.096 85 Q HA -0.252 4.085 4.340 -0.005 0.000 0.204 85 Q C 2.280 178.214 176.000 -0.110 0.000 0.982 85 Q CA 1.502 57.252 55.803 -0.088 0.000 0.850 85 Q CB -0.334 28.372 28.738 -0.054 0.000 0.901 85 Q HN 0.375 nan 8.270 nan 0.000 0.422 86 L N 1.105 122.212 121.223 -0.193 0.000 1.994 86 L HA -0.201 4.136 4.340 -0.005 0.000 0.208 86 L C 2.375 179.162 176.870 -0.137 0.000 1.071 86 L CA 2.417 57.142 54.840 -0.192 0.000 0.745 86 L CB -0.898 40.951 42.059 -0.350 0.000 0.892 86 L HN 0.259 nan 8.230 nan 0.000 0.431 87 S N -1.322 114.290 115.700 -0.146 0.000 2.400 87 S HA -0.242 4.225 4.470 -0.005 0.000 0.232 87 S C 1.785 176.347 174.600 -0.064 0.000 1.025 87 S CA 1.434 59.578 58.200 -0.092 0.000 0.993 87 S CB -0.800 62.349 63.200 -0.084 0.000 0.808 87 S HN 0.662 nan 8.310 nan 0.000 0.478 88 E N 0.878 121.041 120.200 -0.063 0.000 2.107 88 E HA -0.082 4.265 4.350 -0.005 0.000 0.191 88 E C 2.260 178.840 176.600 -0.034 0.000 0.982 88 E CA 1.048 57.423 56.400 -0.041 0.000 0.809 88 E CB -0.053 29.626 29.700 -0.035 0.000 0.756 88 E HN 0.524 nan 8.360 nan 0.000 0.459 89 E N 0.945 121.122 120.200 -0.039 0.000 2.072 89 E HA -0.165 4.182 4.350 -0.005 0.000 0.191 89 E C 1.948 178.533 176.600 -0.025 0.000 0.985 89 E CA 0.758 57.142 56.400 -0.028 0.000 0.801 89 E CB -0.057 29.627 29.700 -0.026 0.000 0.750 89 E HN 0.288 nan 8.360 nan 0.000 0.452 90 E N 0.836 121.016 120.200 -0.032 0.000 2.118 90 E HA -0.209 4.139 4.350 -0.005 0.000 0.195 90 E C 2.004 178.592 176.600 -0.020 0.000 0.992 90 E CA 0.898 57.283 56.400 -0.025 0.000 0.804 90 E CB -0.076 29.606 29.700 -0.031 0.000 0.741 90 E HN 0.192 nan 8.360 nan 0.000 0.458 91 E N 1.657 121.843 120.200 -0.023 0.000 2.051 91 E HA -0.160 4.187 4.350 -0.005 0.000 0.192 91 E C 1.862 178.454 176.600 -0.013 0.000 0.991 91 E CA 1.427 57.817 56.400 -0.017 0.000 0.799 91 E CB -0.069 29.620 29.700 -0.019 0.000 0.748 91 E HN 0.112 nan 8.360 nan 0.000 0.449 92 K N -0.399 119.993 120.400 -0.014 0.000 2.074 92 K HA -0.143 4.175 4.320 -0.005 0.000 0.209 92 K C 2.137 178.732 176.600 -0.008 0.000 1.048 92 K CA 1.486 57.767 56.287 -0.010 0.000 0.926 92 K CB -0.259 32.236 32.500 -0.010 0.000 0.713 92 K HN 0.049 nan 8.250 nan 0.000 0.444 93 V N 2.135 122.043 119.914 -0.009 0.000 2.295 93 V HA -0.262 3.855 4.120 -0.005 0.000 0.246 93 V C 1.789 177.880 176.094 -0.006 0.000 1.049 93 V CA 1.776 64.072 62.300 -0.007 0.000 1.024 93 V CB -0.499 31.320 31.823 -0.007 0.000 0.648 93 V HN 0.354 nan 8.190 nan 0.000 0.447 94 N N 0.008 118.704 118.700 -0.008 0.000 2.188 94 N HA -0.143 4.595 4.740 -0.005 0.000 0.184 94 N C 1.802 177.309 175.510 -0.006 0.000 1.018 94 N CA 1.036 54.082 53.050 -0.007 0.000 0.858 94 N CB -0.342 38.141 38.487 -0.008 0.000 0.989 94 N HN 0.322 nan 8.380 nan 0.000 0.426 95 K N 1.102 121.498 120.400 -0.006 0.000 2.032 95 K HA -0.133 4.184 4.320 -0.005 0.000 0.209 95 K C 2.024 178.622 176.600 -0.004 0.000 1.048 95 K CA 1.039 57.323 56.287 -0.005 0.000 0.927 95 K CB -0.546 31.951 32.500 -0.005 0.000 0.712 95 K HN 0.072 nan 8.250 nan 0.000 0.441 96 Q N 1.121 120.919 119.800 -0.004 0.000 2.124 96 Q HA -0.072 4.266 4.340 -0.005 0.000 0.202 96 Q C 1.498 177.497 176.000 -0.003 0.000 0.977 96 Q CA 1.691 57.492 55.803 -0.003 0.000 0.850 96 Q CB -0.018 28.718 28.738 -0.003 0.000 0.901 96 Q HN 0.230 nan 8.270 nan 0.000 0.429 97 K N 0.096 120.494 120.400 -0.003 0.000 2.113 97 K HA -0.202 4.115 4.320 -0.005 0.000 0.208 97 K C 1.996 178.595 176.600 -0.002 0.000 1.047 97 K CA 1.672 57.957 56.287 -0.002 0.000 0.928 97 K CB -0.083 32.416 32.500 -0.003 0.000 0.716 97 K HN 0.408 nan 8.250 nan 0.000 0.446 98 E N 0.449 120.648 120.200 -0.003 0.000 2.106 98 E HA -0.137 4.210 4.350 -0.005 0.000 0.192 98 E C 1.794 178.393 176.600 -0.002 0.000 0.984 98 E CA 0.740 57.138 56.400 -0.002 0.000 0.806 98 E CB -0.038 29.660 29.700 -0.003 0.000 0.750 98 E HN 0.290 nan 8.360 nan 0.000 0.458 99 N N 0.625 119.324 118.700 -0.002 0.000 2.120 99 N HA -0.127 4.610 4.740 -0.005 0.000 0.188 99 N C 1.979 177.488 175.510 -0.001 0.000 1.024 99 N CA 0.824 53.873 53.050 -0.002 0.000 0.852 99 N CB -0.399 38.087 38.487 -0.002 0.000 1.003 99 N HN 0.008 nan 8.380 nan 0.000 0.424 100 V N 1.557 121.470 119.914 -0.001 0.000 2.295 100 V HA -0.180 3.937 4.120 -0.005 0.000 0.246 100 V C 2.399 178.492 176.094 -0.001 0.000 1.049 100 V CA 1.107 63.407 62.300 -0.001 0.000 1.024 100 V CB -0.548 31.274 31.823 -0.001 0.000 0.648 100 V HN 0.191 nan 8.190 nan 0.000 0.447 101 L N 0.851 122.074 121.223 -0.001 0.000 2.017 101 L HA -0.097 4.240 4.340 -0.005 0.000 0.208 101 L C 2.444 179.314 176.870 -0.001 0.000 1.073 101 L CA 2.439 57.279 54.840 -0.001 0.000 0.745 101 L CB -0.905 41.153 42.059 -0.001 0.000 0.894 101 L HN 0.215 nan 8.230 nan 0.000 0.432 102 A N -0.406 122.413 122.820 -0.001 0.000 1.908 102 A HA -0.126 4.191 4.320 -0.005 0.000 0.218 102 A C 2.442 180.025 177.584 -0.001 0.000 1.181 102 A CA 1.899 53.935 52.037 -0.001 0.000 0.627 102 A CB -1.214 17.785 19.000 -0.001 0.000 0.818 102 A HN 0.604 nan 8.150 nan 0.000 0.445 103 A N -1.199 121.620 122.820 -0.001 0.000 1.969 103 A HA -0.039 4.279 4.320 -0.005 0.000 0.218 103 A C 2.435 180.018 177.584 -0.001 0.000 1.169 103 A CA 1.956 53.993 52.037 -0.001 0.000 0.635 103 A CB -0.830 18.170 19.000 -0.001 0.000 0.810 103 A HN 0.484 nan 8.150 nan 0.000 0.445 104 S N -0.454 115.246 115.700 -0.001 0.000 2.356 104 S HA -0.172 4.296 4.470 -0.005 0.000 0.223 104 S C 2.065 176.665 174.600 -0.001 0.000 1.032 104 S CA 1.764 59.964 58.200 -0.001 0.000 1.005 104 S CB -0.268 62.931 63.200 -0.001 0.000 0.867 104 S HN 0.616 nan 8.310 nan 0.000 0.449 105 K N 0.652 121.051 120.400 -0.001 0.000 2.063 105 K HA -0.080 4.237 4.320 -0.005 0.000 0.208 105 K C 2.202 178.802 176.600 -0.001 0.000 1.048 105 K CA 1.270 57.556 56.287 -0.001 0.000 0.928 105 K CB -0.195 32.305 32.500 -0.001 0.000 0.713 105 K HN 0.299 nan 8.250 nan 0.000 0.442 106 E N 1.041 121.240 120.200 -0.001 0.000 2.097 106 E HA -0.209 4.138 4.350 -0.005 0.000 0.196 106 E C 2.030 178.630 176.600 -0.001 0.000 1.000 106 E CA 0.906 57.306 56.400 -0.001 0.000 0.804 106 E CB -0.265 29.435 29.700 -0.001 0.000 0.740 106 E HN 0.143 nan 8.360 nan 0.000 0.454 107 L N 1.893 123.115 121.223 -0.001 0.000 2.017 107 L HA -0.176 4.161 4.340 -0.005 0.000 0.208 107 L C 2.331 179.201 176.870 -0.001 0.000 1.073 107 L CA 1.983 56.822 54.840 -0.001 0.000 0.745 107 L CB -0.646 41.412 42.059 -0.001 0.000 0.894 107 L HN 0.092 nan 8.230 nan 0.000 0.432 108 E N 0.004 120.203 120.200 -0.001 0.000 2.058 108 E HA -0.285 4.062 4.350 -0.005 0.000 0.194 108 E C 2.287 178.886 176.600 -0.001 0.000 0.997 108 E CA 1.618 58.018 56.400 -0.001 0.000 0.801 108 E CB -0.129 29.571 29.700 -0.001 0.000 0.746 108 E HN 0.562 nan 8.360 nan 0.000 0.450 109 R N 0.004 120.503 120.500 -0.001 0.000 2.081 109 R HA -0.078 4.259 4.340 -0.005 0.000 0.235 109 R C 2.531 178.830 176.300 -0.001 0.000 1.131 109 R CA 1.229 57.328 56.100 -0.001 0.000 0.960 109 R CB -0.368 29.931 30.300 -0.001 0.000 0.856 109 R HN 0.198 nan 8.270 nan 0.000 0.436 110 A N 1.493 124.312 122.820 -0.001 0.000 1.933 110 A HA -0.179 4.138 4.320 -0.005 0.000 0.218 110 A C 1.873 179.456 177.584 -0.001 0.000 1.175 110 A CA 1.309 53.346 52.037 -0.001 0.000 0.628 110 A CB -0.253 18.747 19.000 -0.001 0.000 0.814 110 A HN 0.326 nan 8.150 nan 0.000 0.444 111 E N -0.167 120.032 120.200 -0.001 0.000 2.106 111 E HA -0.098 4.249 4.350 -0.005 0.000 0.192 111 E C 1.981 178.580 176.600 -0.002 0.000 0.984 111 E CA 1.151 57.550 56.400 -0.002 0.000 0.806 111 E CB -0.356 29.344 29.700 -0.001 0.000 0.750 111 E HN 0.403 nan 8.360 nan 0.000 0.458 112 V N 2.214 122.127 119.914 -0.001 0.000 2.287 112 V HA -0.249 3.868 4.120 -0.005 0.000 0.248 112 V C 2.258 178.351 176.094 -0.002 0.000 1.053 112 V CA 1.825 64.124 62.300 -0.001 0.000 1.027 112 V CB -0.458 31.364 31.823 -0.001 0.000 0.646 112 V HN 0.184 nan 8.190 nan 0.000 0.447 113 E N -0.209 119.990 120.200 -0.002 0.000 2.077 113 E HA -0.194 4.153 4.350 -0.005 0.000 0.193 113 E C 2.092 178.691 176.600 -0.002 0.000 0.989 113 E CA 1.023 57.422 56.400 -0.002 0.000 0.800 113 E CB -0.591 29.109 29.700 -0.001 0.000 0.746 113 E HN 0.466 nan 8.360 nan 0.000 0.452 114 L N 1.292 122.513 121.223 -0.002 0.000 2.042 114 L HA -0.158 4.179 4.340 -0.005 0.000 0.210 114 L C 2.071 178.939 176.870 -0.004 0.000 1.076 114 L CA 2.007 56.845 54.840 -0.003 0.000 0.749 114 L CB -1.032 41.025 42.059 -0.003 0.000 0.893 114 L HN 0.053 nan 8.230 nan 0.000 0.432 115 T N -0.744 113.808 114.554 -0.004 0.000 2.746 115 T HA -0.199 4.148 4.350 -0.005 0.000 0.267 115 T C 1.925 176.622 174.700 -0.005 0.000 1.039 115 T CA 1.653 63.751 62.100 -0.004 0.000 1.142 115 T CB -0.181 68.685 68.868 -0.004 0.000 0.866 115 T HN 0.315 nan 8.240 nan 0.000 0.444 116 K N 0.554 120.951 120.400 -0.004 0.000 2.063 116 K HA -0.052 4.265 4.320 -0.005 0.000 0.208 116 K C 2.658 179.254 176.600 -0.006 0.000 1.048 116 K CA 0.933 57.217 56.287 -0.004 0.000 0.928 116 K CB -0.013 32.486 32.500 -0.002 0.000 0.713 116 K HN 0.063 nan 8.250 nan 0.000 0.442 117 R N 0.601 121.098 120.500 -0.005 0.000 2.096 117 R HA -0.078 4.259 4.340 -0.005 0.000 0.235 117 R C 2.155 178.450 176.300 -0.009 0.000 1.127 117 R CA 1.260 57.357 56.100 -0.006 0.000 0.968 117 R CB -0.421 29.877 30.300 -0.004 0.000 0.861 117 R HN 0.277 nan 8.270 nan 0.000 0.440 118 R N 0.534 121.028 120.500 -0.009 0.000 2.090 118 R HA -0.023 4.314 4.340 -0.005 0.000 0.228 118 R C 2.279 178.569 176.300 -0.017 0.000 1.110 118 R CA 0.801 56.894 56.100 -0.012 0.000 0.973 118 R CB -0.213 30.081 30.300 -0.010 0.000 0.869 118 R HN 0.195 nan 8.270 nan 0.000 0.440 119 K N 1.598 121.988 120.400 -0.016 0.000 2.009 119 K HA -0.214 4.103 4.320 -0.005 0.000 0.210 119 K C 1.763 178.345 176.600 -0.029 0.000 1.049 119 K CA 1.869 58.144 56.287 -0.020 0.000 0.929 119 K CB 0.061 32.553 32.500 -0.013 0.000 0.714 119 K HN 0.144 nan 8.250 nan 0.000 0.440 120 E N 0.326 120.513 120.200 -0.021 0.000 2.051 120 E HA -0.206 4.141 4.350 -0.005 0.000 0.192 120 E C 2.091 178.671 176.600 -0.033 0.000 0.991 120 E CA 1.149 57.535 56.400 -0.023 0.000 0.799 120 E CB -0.052 29.642 29.700 -0.010 0.000 0.748 120 E HN 0.306 nan 8.360 nan 0.000 0.449 121 E N 1.156 121.341 120.200 -0.025 0.000 2.085 121 E HA -0.267 4.080 4.350 -0.005 0.000 0.194 121 E C 1.967 178.540 176.600 -0.044 0.000 0.994 121 E CA 1.384 57.769 56.400 -0.024 0.000 0.801 121 E CB 0.084 29.775 29.700 -0.016 0.000 0.743 121 E HN 0.131 nan 8.360 nan 0.000 0.453 122 E N 1.033 121.204 120.200 -0.049 0.000 2.106 122 E HA -0.154 4.193 4.350 -0.005 0.000 0.192 122 E C 2.104 178.634 176.600 -0.115 0.000 0.984 122 E CA 1.482 57.843 56.400 -0.064 0.000 0.806 122 E CB -0.180 29.492 29.700 -0.048 0.000 0.750 122 E HN 0.162 nan 8.360 nan 0.000 0.458 123 K N -0.666 119.651 120.400 -0.139 0.000 2.044 123 K HA -0.164 4.153 4.320 -0.005 0.000 0.210 123 K C 1.940 178.278 176.600 -0.437 0.000 1.049 123 K CA 2.008 58.130 56.287 -0.274 0.000 0.927 123 K CB -0.300 32.085 32.500 -0.192 0.000 0.713 123 K HN 0.155 nan 8.250 nan 0.000 0.443 124 T N 0.617 115.047 114.554 -0.206 0.000 2.746 124 T HA -0.126 4.221 4.350 -0.005 0.000 0.267 124 T C 1.808 176.461 174.700 -0.078 0.000 1.039 124 T CA 1.113 63.162 62.100 -0.085 0.000 1.142 124 T CB -0.195 68.693 68.868 0.033 0.000 0.866 124 T HN 0.295 nan 8.240 nan 0.000 0.444 125 R N 0.413 120.859 120.500 -0.091 0.000 2.091 125 R HA -0.072 4.265 4.340 -0.005 0.000 0.238 125 R C 2.396 178.634 176.300 -0.103 0.000 1.136 125 R CA 1.231 57.278 56.100 -0.089 0.000 0.959 125 R CB -0.567 29.696 30.300 -0.061 0.000 0.856 125 R HN 0.288 nan 8.270 nan 0.000 0.437 126 L N 0.565 121.718 121.223 -0.118 0.000 2.083 126 L HA -0.183 4.154 4.340 -0.005 0.000 0.209 126 L C 2.087 178.980 176.870 0.038 0.000 1.083 126 L CA 1.859 56.660 54.840 -0.065 0.000 0.752 126 L CB -0.508 41.499 42.059 -0.085 0.000 0.899 126 L HN 0.255 nan 8.230 nan 0.000 0.433 127 H N -0.669 118.393 119.070 -0.013 0.000 2.423 127 H HA -0.120 4.433 4.556 -0.005 0.000 0.297 127 H C 2.145 177.422 175.328 -0.086 0.000 1.075 127 H CA 1.392 57.456 56.048 0.026 0.000 1.342 127 H CB -0.186 29.645 29.762 0.115 0.000 1.395 127 H HN 0.392 nan 8.280 nan 0.000 0.530 128 K N 1.156 121.377 120.400 -0.299 0.000 2.057 128 K HA -0.156 4.161 4.320 -0.005 0.000 0.207 128 K C 2.139 178.633 176.600 -0.178 0.000 1.049 128 K CA 1.513 57.306 56.287 -0.823 0.000 0.931 128 K CB 0.166 32.138 32.500 -0.879 0.000 0.714 128 K HN 0.254 nan 8.250 nan 0.000 0.440 129 E N 0.414 120.568 120.200 -0.078 0.000 2.051 129 E HA -0.219 4.128 4.350 -0.005 0.000 0.192 129 E C 1.677 178.300 176.600 0.038 0.000 0.991 129 E CA 1.706 58.104 56.400 -0.003 0.000 0.799 129 E CB 0.092 29.788 29.700 -0.007 0.000 0.748 129 E HN 0.440 nan 8.360 nan 0.000 0.449 130 E N -0.284 119.960 120.200 0.074 0.000 2.152 130 E HA -0.111 4.237 4.350 -0.005 0.000 0.192 130 E C 0.559 177.218 176.600 0.099 0.000 0.983 130 E CA 0.262 56.709 56.400 0.078 0.000 0.818 130 E CB -0.118 29.644 29.700 0.104 0.000 0.758 130 E HN 0.281 nan 8.360 nan 0.000 0.467 134 E N 1.542 121.611 120.200 -0.219 0.000 2.110 134 E HA -0.039 4.308 4.350 -0.005 0.000 0.193 134 E C 1.652 178.062 176.600 -0.317 0.000 0.988 134 E CA 1.522 57.791 56.400 -0.219 0.000 0.804 134 E CB -0.121 29.479 29.700 -0.168 0.000 0.745 134 E HN 0.456 nan 8.360 nan 0.000 0.458 135 A N 1.197 123.670 122.820 -0.580 0.000 1.883 135 A HA -0.168 4.149 4.320 -0.005 0.000 0.217 135 A C 2.269 179.660 177.584 -0.322 0.000 1.186 135 A CA 1.159 52.846 52.037 -0.584 0.000 0.624 135 A CB -0.618 17.733 19.000 -1.081 0.000 0.822 135 A HN 0.225 nan 8.150 nan 0.000 0.444 136 L N -0.389 120.659 121.223 -0.292 0.000 2.012 136 L HA -0.197 4.141 4.340 -0.005 0.000 0.210 136 L C 2.443 179.239 176.870 -0.122 0.000 1.073 136 L CA 2.223 56.961 54.840 -0.169 0.000 0.748 136 L CB -1.182 40.794 42.059 -0.138 0.000 0.891 136 L HN 0.478 nan 8.230 nan 0.000 0.431 137 K N -0.382 119.944 120.400 -0.123 0.000 2.097 137 K HA -0.231 4.086 4.320 -0.005 0.000 0.206 137 K C 1.983 178.537 176.600 -0.077 0.000 1.049 137 K CA 1.299 57.534 56.287 -0.087 0.000 0.933 137 K CB -0.003 32.449 32.500 -0.079 0.000 0.717 137 K HN 0.111 nan 8.250 nan 0.000 0.442 138 E N 1.538 121.681 120.200 -0.095 0.000 2.051 138 E HA -0.235 4.112 4.350 -0.005 0.000 0.192 138 E C 1.847 178.413 176.600 -0.057 0.000 0.991 138 E CA 1.651 58.007 56.400 -0.072 0.000 0.799 138 E CB -0.085 29.564 29.700 -0.084 0.000 0.748 138 E HN 0.183 nan 8.360 nan 0.000 0.449 139 E N 0.168 120.327 120.200 -0.068 0.000 2.085 139 E HA -0.138 4.209 4.350 -0.005 0.000 0.194 139 E C 1.828 178.406 176.600 -0.036 0.000 0.994 139 E CA 1.694 58.066 56.400 -0.046 0.000 0.801 139 E CB -0.650 29.021 29.700 -0.049 0.000 0.743 139 E HN 0.306 nan 8.360 nan 0.000 0.453 140 A N 0.776 123.570 122.820 -0.043 0.000 1.877 140 A HA -0.185 4.132 4.320 -0.005 0.000 0.216 140 A C 2.259 179.827 177.584 -0.027 0.000 1.186 140 A CA 1.739 53.756 52.037 -0.033 0.000 0.620 140 A CB -0.522 18.456 19.000 -0.037 0.000 0.822 140 A HN 0.247 nan 8.150 nan 0.000 0.443 141 R N -0.851 119.632 120.500 -0.029 0.000 2.091 141 R HA -0.138 4.200 4.340 -0.005 0.000 0.238 141 R C 2.408 178.698 176.300 -0.017 0.000 1.136 141 R CA 1.447 57.534 56.100 -0.022 0.000 0.959 141 R CB -0.287 29.999 30.300 -0.023 0.000 0.856 141 R HN 0.527 nan 8.270 nan 0.000 0.437 142 Q N 0.736 120.525 119.800 -0.017 0.000 2.084 142 Q HA -0.168 4.170 4.340 -0.005 0.000 0.202 142 Q C 1.896 177.891 176.000 -0.008 0.000 0.978 142 Q CA 1.519 57.315 55.803 -0.011 0.000 0.844 142 Q CB -0.105 28.627 28.738 -0.010 0.000 0.898 142 Q HN 0.494 nan 8.270 nan 0.000 0.426 143 E N 0.730 120.923 120.200 -0.011 0.000 2.051 143 E HA -0.209 4.138 4.350 -0.005 0.000 0.192 143 E C 1.991 178.587 176.600 -0.007 0.000 0.991 143 E CA 1.034 57.429 56.400 -0.008 0.000 0.799 143 E CB -0.038 29.656 29.700 -0.010 0.000 0.748 143 E HN 0.426 nan 8.360 nan 0.000 0.449 144 E N 1.352 121.546 120.200 -0.010 0.000 2.058 144 E HA -0.284 4.063 4.350 -0.005 0.000 0.194 144 E C 2.109 178.706 176.600 -0.006 0.000 0.997 144 E CA 1.492 57.887 56.400 -0.009 0.000 0.801 144 E CB 0.003 29.696 29.700 -0.012 0.000 0.746 144 E HN 0.046 nan 8.360 nan 0.000 0.450 145 K N 0.147 120.544 120.400 -0.006 0.000 2.057 145 K HA -0.194 4.123 4.320 -0.005 0.000 0.207 145 K C 1.967 178.567 176.600 0.000 0.000 1.049 145 K CA 1.609 57.894 56.287 -0.003 0.000 0.931 145 K CB 0.049 32.547 32.500 -0.003 0.000 0.714 145 K HN 0.057 nan 8.250 nan 0.000 0.440 146 E N 0.855 121.055 120.200 0.001 0.000 2.107 146 E HA -0.148 4.199 4.350 -0.005 0.000 0.191 146 E C 2.109 178.713 176.600 0.006 0.000 0.982 146 E CA 1.017 57.419 56.400 0.004 0.000 0.809 146 E CB -0.043 29.659 29.700 0.004 0.000 0.756 146 E HN 0.476 nan 8.360 nan 0.000 0.459 147 Q N 0.618 120.420 119.800 0.003 0.000 2.096 147 Q HA -0.175 4.162 4.340 -0.005 0.000 0.204 147 Q C 1.751 177.754 176.000 0.005 0.000 0.982 147 Q CA 1.408 57.214 55.803 0.004 0.000 0.850 147 Q CB 0.002 28.739 28.738 -0.000 0.000 0.901 147 Q HN 0.205 nan 8.270 nan 0.000 0.422 148 D N 0.653 121.055 120.400 0.003 0.000 2.097 148 D HA -0.081 4.556 4.640 -0.005 0.000 0.195 148 D C 0.473 176.780 176.300 0.011 0.000 0.989 148 D CA 0.905 54.907 54.000 0.004 0.000 0.827 148 D CB -0.073 40.728 40.800 0.001 0.000 0.966 148 D HN 0.315 nan 8.370 nan 0.000 0.456 152 Q N 0.759 120.597 119.800 0.063 0.000 2.084 152 Q HA 0.154 4.491 4.340 -0.005 0.000 0.202 152 Q C 2.694 178.752 176.000 0.097 0.000 0.978 152 Q CA 1.030 56.886 55.803 0.089 0.000 0.844 152 Q CB -0.400 28.373 28.738 0.058 0.000 0.898 152 Q HN 0.549 nan 8.270 nan 0.000 0.426 153 L N -0.010 121.252 121.223 0.065 0.000 2.017 153 L HA -0.205 4.132 4.340 -0.005 0.000 0.208 153 L C 2.434 179.342 176.870 0.064 0.000 1.073 153 L CA 0.899 55.768 54.840 0.048 0.000 0.745 153 L CB -0.483 41.594 42.059 0.030 0.000 0.894 153 L HN 0.213 nan 8.230 nan 0.000 0.432 154 L N -1.054 120.225 121.223 0.093 0.000 2.042 154 L HA -0.306 4.031 4.340 -0.005 0.000 0.210 154 L C 2.639 179.652 176.870 0.239 0.000 1.076 154 L CA 1.448 56.371 54.840 0.138 0.000 0.749 154 L CB -0.590 41.567 42.059 0.163 0.000 0.893 154 L HN 0.347 nan 8.230 nan 0.000 0.432 155 H N -0.333 118.813 119.070 0.126 0.000 2.395 155 H HA -0.125 4.428 4.556 -0.005 0.000 0.299 155 H C 2.284 177.673 175.328 0.102 0.000 1.070 155 H CA 1.403 57.530 56.048 0.132 0.000 1.356 155 H CB 0.170 29.968 29.762 0.061 0.000 1.401 155 H HN 0.285 nan 8.280 nan 0.000 0.524 156 Q N -0.290 119.531 119.800 0.035 0.000 2.226 156 Q HA -0.076 4.261 4.340 -0.005 0.000 0.204 156 Q C 2.209 178.173 176.000 -0.061 0.000 0.975 156 Q CA 1.266 57.048 55.803 -0.035 0.000 0.866 156 Q CB 0.056 28.799 28.738 0.009 0.000 0.915 156 Q HN 0.463 nan 8.270 nan 0.000 0.440 157 L N -0.935 120.257 121.223 -0.052 0.000 2.109 157 L HA -0.169 4.168 4.340 -0.005 0.000 0.207 157 L C 1.761 178.526 176.870 -0.175 0.000 1.086 157 L CA 1.176 55.946 54.840 -0.117 0.000 0.760 157 L CB -0.160 41.807 42.059 -0.154 0.000 0.910 157 L HN 0.290 nan 8.230 nan 0.000 0.437 158 H N -0.787 118.220 119.070 -0.104 0.000 2.470 158 H HA -0.055 4.498 4.556 -0.005 0.000 0.289 158 H C 2.113 177.345 175.328 -0.160 0.000 1.033 158 H CA 0.870 56.849 56.048 -0.114 0.000 1.331 158 H CB 0.261 29.965 29.762 -0.096 0.000 1.414 158 H HN 0.161 nan 8.280 nan 0.000 0.545 159 K N 0.372 120.695 120.400 -0.128 0.000 2.062 159 K HA -0.135 4.182 4.320 -0.005 0.000 0.205 159 K C 1.841 178.401 176.600 -0.065 0.000 1.051 159 K CA 0.957 57.169 56.287 -0.124 0.000 0.941 159 K CB 0.066 32.471 32.500 -0.158 0.000 0.719 159 K HN 0.227 nan 8.250 nan 0.000 0.440 160 Q N 1.082 120.842 119.800 -0.066 0.000 2.591 160 Q HA -0.088 4.250 4.340 -0.005 0.000 0.219 160 Q C 1.038 177.011 176.000 -0.046 0.000 0.981 160 Q CA 0.579 56.352 55.803 -0.050 0.000 0.945 160 Q CB 0.204 28.910 28.738 -0.053 0.000 0.985 160 Q HN 0.102 nan 8.270 nan 0.000 0.542 161 K N 0.226 120.602 120.400 -0.040 0.000 2.280 161 K HA -0.115 4.203 4.320 -0.005 0.000 0.202 161 K C 0.836 177.427 176.600 -0.015 0.000 1.047 161 K CA 0.799 57.072 56.287 -0.024 0.000 0.942 161 K CB 0.211 32.714 32.500 0.005 0.000 0.739 161 K HN 0.389 nan 8.250 nan 0.000 0.457 162 Q N 0.000 119.791 119.800 -0.016 0.000 2.315 162 Q HA 0.000 4.337 4.340 -0.005 0.000 0.214 162 Q CA 0.000 55.796 55.803 -0.011 0.000 1.022 162 Q CB 0.000 28.735 28.738 -0.006 0.000 1.108 162 Q HN 0.000 nan 8.270 nan 0.000 0.481