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 3hx7_1_s DATA FIRST_RESID 3 DATA SEQUENCE SQIRQNYSTD VEAAVNSLVN LYLQASYTYL SLGFYFDRDD VALEGVSHFF DATA SEQUENCE RELAEEKREG YERLLKMQNQ RGGRALFQDI KKPAEDEWGK TPDAMKAAMA DATA SEQUENCE LEKKLNQALL DLHALGSART DPHLCDFLET HFLDEEVKLI KKMGDHLTNL DATA SEQUENCE HRLG 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 3 S HA 0.000 nan 4.470 nan 0.000 0.327 3 S C 0.000 174.602 174.600 0.003 0.000 1.055 3 S CA 0.000 58.206 58.200 0.009 0.000 1.107 3 S CB 0.000 63.205 63.200 0.009 0.000 0.593 4 Q N 1.338 121.137 119.800 -0.002 0.000 2.291 4 Q HA 0.033 4.373 4.340 -0.000 0.000 0.205 4 Q C 1.607 177.601 176.000 -0.010 0.000 0.970 4 Q CA 1.885 57.685 55.803 -0.004 0.000 0.876 4 Q CB -0.591 28.144 28.738 -0.005 0.000 0.935 4 Q HN 0.803 nan 8.270 nan 0.000 0.455 5 I N -2.677 117.884 120.570 -0.016 0.000 3.616 5 I HA 0.199 4.369 4.170 -0.000 0.000 0.296 5 I C 1.081 177.180 176.117 -0.031 0.000 1.226 5 I CA -0.689 60.594 61.300 -0.029 0.000 1.394 5 I CB 0.011 37.984 38.000 -0.045 0.000 1.171 5 I HN -0.101 nan 8.210 nan 0.000 0.442 6 R N 3.059 123.548 120.500 -0.018 0.000 2.474 6 R HA -0.108 4.232 4.340 -0.000 0.000 0.290 6 R C -0.415 175.892 176.300 0.013 0.000 0.918 6 R CA 1.014 57.117 56.100 0.007 0.000 1.130 6 R CB 0.104 30.433 30.300 0.049 0.000 0.881 6 R HN 0.633 nan 8.270 nan 0.000 0.416 7 Q N 3.546 123.357 119.800 0.018 0.000 2.313 7 Q HA 0.058 4.398 4.340 -0.000 0.000 0.255 7 Q C -0.852 175.176 176.000 0.047 0.000 0.944 7 Q CA -0.472 55.343 55.803 0.020 0.000 0.881 7 Q CB 1.171 29.905 28.738 -0.007 0.000 1.375 7 Q HN 0.802 nan 8.270 nan 0.000 0.422 8 N N 1.801 120.534 118.700 0.056 0.000 2.708 8 N HA -0.264 4.476 4.740 -0.000 0.000 0.251 8 N C -1.897 173.691 175.510 0.131 0.000 1.123 8 N CA 1.063 54.153 53.050 0.067 0.000 0.739 8 N CB -0.837 37.681 38.487 0.053 0.000 1.113 8 N HN 0.566 nan 8.380 nan 0.000 0.561 9 Y N 1.294 121.574 120.300 -0.034 0.000 2.593 9 Y HA 0.444 4.994 4.550 -0.000 0.000 0.331 9 Y C 0.208 176.088 175.900 -0.034 0.000 0.986 9 Y CA -1.028 57.048 58.100 -0.040 0.000 1.262 9 Y CB 0.025 38.452 38.460 -0.055 0.000 1.098 9 Y HN 0.213 nan 8.280 nan 0.000 0.506 10 S N 1.452 117.005 115.700 -0.244 0.000 2.576 10 S HA 0.051 4.521 4.470 -0.000 0.000 0.276 10 S C 1.313 175.687 174.600 -0.377 0.000 1.339 10 S CA 0.014 58.070 58.200 -0.240 0.000 1.039 10 S CB 1.089 64.195 63.200 -0.157 0.000 0.902 10 S HN 0.748 nan 8.310 nan 0.000 0.516 11 T N -0.842 113.574 114.554 -0.230 0.000 2.915 11 T HA -0.114 4.236 4.350 -0.000 0.000 0.269 11 T C 0.857 175.438 174.700 -0.198 0.000 1.071 11 T CA 1.419 63.396 62.100 -0.205 0.000 1.132 11 T CB -0.637 68.162 68.868 -0.115 0.000 0.878 11 T HN 0.608 nan 8.240 nan 0.000 0.479 12 D N 1.140 121.437 120.400 -0.173 0.000 2.097 12 D HA -0.026 4.614 4.640 -0.000 0.000 0.195 12 D C 2.259 178.464 176.300 -0.159 0.000 0.989 12 D CA 0.728 54.648 54.000 -0.133 0.000 0.827 12 D CB -0.463 40.278 40.800 -0.099 0.000 0.966 12 D HN 0.264 nan 8.370 nan 0.000 0.456 13 V N 0.698 120.475 119.914 -0.229 0.000 2.295 13 V HA -0.219 3.901 4.120 -0.000 0.000 0.246 13 V C 2.358 178.300 176.094 -0.255 0.000 1.049 13 V CA 1.773 63.938 62.300 -0.225 0.000 1.024 13 V CB -0.492 31.169 31.823 -0.269 0.000 0.648 13 V HN 0.265 nan 8.190 nan 0.000 0.447 14 E N 0.336 120.267 120.200 -0.449 0.000 2.097 14 E HA -0.296 4.054 4.350 -0.000 0.000 0.196 14 E C 2.170 178.695 176.600 -0.126 0.000 1.000 14 E CA 1.735 57.963 56.400 -0.287 0.000 0.804 14 E CB -0.209 29.313 29.700 -0.297 0.000 0.740 14 E HN 0.582 nan 8.360 nan 0.000 0.454 15 A N 0.942 123.684 122.820 -0.130 0.000 1.897 15 A HA 0.020 4.340 4.320 -0.000 0.000 0.215 15 A C 2.379 179.921 177.584 -0.070 0.000 1.181 15 A CA 1.535 53.519 52.037 -0.089 0.000 0.620 15 A CB -0.647 18.305 19.000 -0.081 0.000 0.821 15 A HN 0.410 nan 8.150 nan 0.000 0.443 16 A N -0.477 122.302 122.820 -0.068 0.000 1.972 16 A HA 0.045 4.364 4.320 -0.000 0.000 0.219 16 A C 2.163 179.732 177.584 -0.025 0.000 1.169 16 A CA 1.734 53.746 52.037 -0.042 0.000 0.635 16 A CB -0.709 18.269 19.000 -0.037 0.000 0.810 16 A HN 0.365 nan 8.150 nan 0.000 0.446 17 V N 0.774 120.674 119.914 -0.022 0.000 2.323 17 V HA -0.207 3.913 4.120 -0.000 0.000 0.244 17 V C 2.182 178.265 176.094 -0.019 0.000 1.041 17 V CA 1.885 64.187 62.300 0.003 0.000 1.025 17 V CB -0.891 30.952 31.823 0.034 0.000 0.656 17 V HN 0.545 nan 8.190 nan 0.000 0.451 18 N N 0.023 118.686 118.700 -0.060 0.000 2.223 18 N HA -0.144 4.596 4.740 -0.000 0.000 0.185 18 N C 2.126 177.584 175.510 -0.088 0.000 1.016 18 N CA 1.690 54.668 53.050 -0.120 0.000 0.863 18 N CB -0.228 38.169 38.487 -0.150 0.000 0.983 18 N HN 0.431 nan 8.380 nan 0.000 0.429 19 S N 0.781 116.449 115.700 -0.053 0.000 2.355 19 S HA -0.025 4.444 4.470 -0.000 0.000 0.222 19 S C 1.845 176.436 174.600 -0.015 0.000 1.031 19 S CA 0.426 58.605 58.200 -0.036 0.000 0.993 19 S CB -0.191 62.990 63.200 -0.033 0.000 0.859 19 S HN 0.195 nan 8.310 nan 0.000 0.453 20 L N 1.782 123.006 121.223 0.003 0.000 2.093 20 L HA 0.052 4.391 4.340 -0.000 0.000 0.208 20 L C 2.201 179.145 176.870 0.123 0.000 1.085 20 L CA 1.497 56.359 54.840 0.036 0.000 0.755 20 L CB -0.788 41.302 42.059 0.051 0.000 0.904 20 L HN 0.188 nan 8.230 nan 0.000 0.435 21 V N 0.507 120.482 119.914 0.102 0.000 2.287 21 V HA -0.353 3.767 4.120 -0.000 0.000 0.248 21 V C 2.563 178.707 176.094 0.083 0.000 1.053 21 V CA 2.177 64.554 62.300 0.129 0.000 1.027 21 V CB -1.020 30.800 31.823 -0.005 0.000 0.646 21 V HN 0.679 nan 8.190 nan 0.000 0.447 22 N N 0.076 118.787 118.700 0.020 0.000 2.120 22 N HA -0.188 4.552 4.740 -0.000 0.000 0.188 22 N C 1.931 177.469 175.510 0.046 0.000 1.024 22 N CA 1.610 54.672 53.050 0.020 0.000 0.852 22 N CB -0.104 38.386 38.487 0.004 0.000 1.003 22 N HN 0.377 nan 8.380 nan 0.000 0.424 23 L N 0.703 121.946 121.223 0.033 0.000 2.046 23 L HA -0.125 4.215 4.340 -0.000 0.000 0.208 23 L C 1.826 178.701 176.870 0.008 0.000 1.077 23 L CA 1.601 56.431 54.840 -0.016 0.000 0.747 23 L CB -1.093 40.910 42.059 -0.093 0.000 0.896 23 L HN 0.204 nan 8.230 nan 0.000 0.432 24 Y N -1.284 119.093 120.300 0.127 0.000 2.314 24 Y HA -0.156 4.393 4.550 -0.000 0.000 0.293 24 Y C 2.353 178.432 175.900 0.298 0.000 1.129 24 Y CA 0.964 59.207 58.100 0.238 0.000 1.201 24 Y CB -0.028 38.637 38.460 0.341 0.000 0.999 24 Y HN 0.133 nan 8.280 nan 0.000 0.541 25 L N -0.169 121.234 121.223 0.299 0.000 2.083 25 L HA -0.278 4.062 4.340 -0.000 0.000 0.209 25 L C 2.539 179.528 176.870 0.198 0.000 1.083 25 L CA 1.743 56.649 54.840 0.110 0.000 0.752 25 L CB -0.479 41.515 42.059 -0.109 0.000 0.899 25 L HN 0.287 nan 8.230 nan 0.000 0.433 26 Q N 0.108 120.008 119.800 0.166 0.000 2.046 26 Q HA -0.191 4.148 4.340 -0.000 0.000 0.200 26 Q C 2.290 178.375 176.000 0.142 0.000 0.975 26 Q CA 1.777 57.673 55.803 0.155 0.000 0.836 26 Q CB -0.156 28.626 28.738 0.073 0.000 0.896 26 Q HN 0.421 nan 8.270 nan 0.000 0.428 27 A N 0.226 123.109 122.820 0.105 0.000 1.933 27 A HA -0.194 4.126 4.320 -0.000 0.000 0.218 27 A C 2.273 179.916 177.584 0.099 0.000 1.175 27 A CA 1.769 53.812 52.037 0.011 0.000 0.628 27 A CB -1.128 17.911 19.000 0.065 0.000 0.814 27 A HN 0.496 nan 8.150 nan 0.000 0.444 28 S N -1.999 113.884 115.700 0.304 0.000 2.370 28 S HA -0.188 4.282 4.470 -0.000 0.000 0.226 28 S C 1.950 176.746 174.600 0.327 0.000 1.033 28 S CA 1.590 60.005 58.200 0.360 0.000 1.011 28 S CB -0.511 62.958 63.200 0.447 0.000 0.852 28 S HN 0.608 nan 8.310 nan 0.000 0.457 29 Y N 2.613 123.000 120.300 0.145 0.000 2.200 29 Y HA -0.056 4.494 4.550 -0.000 0.000 0.290 29 Y C 2.625 178.578 175.900 0.088 0.000 1.137 29 Y CA 1.701 59.872 58.100 0.118 0.000 1.163 29 Y CB -1.276 37.239 38.460 0.090 0.000 0.988 29 Y HN 0.301 nan 8.280 nan 0.000 0.518 30 T N -0.071 114.571 114.554 0.147 0.000 2.607 30 T HA -0.264 4.086 4.350 -0.000 0.000 0.267 30 T C 1.675 176.281 174.700 -0.157 0.000 1.049 30 T CA 2.162 64.214 62.100 -0.081 0.000 1.162 30 T CB -0.851 67.823 68.868 -0.323 0.000 0.863 30 T HN 0.288 nan 8.240 nan 0.000 0.424 31 Y N 0.994 121.291 120.300 -0.004 0.000 2.274 31 Y HA 0.052 4.602 4.550 -0.000 0.000 0.290 31 Y C 2.196 178.118 175.900 0.038 0.000 1.145 31 Y CA -0.210 57.856 58.100 -0.057 0.000 1.203 31 Y CB -0.931 37.556 38.460 0.044 0.000 0.984 31 Y HN 0.104 nan 8.280 nan 0.000 0.533 32 L N -0.856 120.551 121.223 0.306 0.000 2.083 32 L HA -0.164 4.176 4.340 -0.000 0.000 0.209 32 L C 2.488 179.606 176.870 0.413 0.000 1.083 32 L CA 1.992 57.046 54.840 0.355 0.000 0.752 32 L CB -1.159 41.136 42.059 0.394 0.000 0.899 32 L HN 0.171 nan 8.230 nan 0.000 0.433 33 S N -0.953 114.953 115.700 0.343 0.000 2.345 33 S HA -0.143 4.327 4.470 -0.000 0.000 0.220 33 S C 2.089 176.874 174.600 0.308 0.000 1.031 33 S CA 1.434 59.858 58.200 0.374 0.000 0.996 33 S CB -0.433 63.006 63.200 0.398 0.000 0.882 33 S HN 0.485 nan 8.310 nan 0.000 0.445 34 L N 0.981 122.162 121.223 -0.070 0.000 2.043 34 L HA -0.112 4.227 4.340 -0.000 0.000 0.212 34 L C 2.697 179.636 176.870 0.114 0.000 1.075 34 L CA 1.476 56.051 54.840 -0.442 0.000 0.752 34 L CB -1.023 40.458 42.059 -0.963 0.000 0.891 34 L HN 0.527 nan 8.230 nan 0.000 0.432 35 G N -0.631 108.280 108.800 0.185 0.000 2.480 35 G HA2 -0.289 3.671 3.960 -0.000 0.000 0.216 35 G HA3 -0.289 3.671 3.960 -0.000 0.000 0.216 35 G C 1.302 176.256 174.900 0.091 0.000 1.200 35 G CA 0.728 45.929 45.100 0.168 0.000 0.782 35 G HN 0.288 nan 8.290 nan 0.000 0.554 36 F N -0.557 119.530 119.950 0.230 0.000 2.451 36 F HA 0.057 4.583 4.527 -0.000 0.000 0.299 36 F C 2.210 178.127 175.800 0.195 0.000 1.101 36 F CA 0.586 58.703 58.000 0.194 0.000 1.436 36 F CB -0.168 38.931 39.000 0.166 0.000 1.074 36 F HN 0.207 nan 8.300 nan 0.000 0.553 37 Y N 0.023 120.437 120.300 0.190 0.000 2.163 37 Y HA -0.223 4.327 4.550 -0.000 0.000 0.288 37 Y C 1.706 177.551 175.900 -0.092 0.000 1.136 37 Y CA 1.235 59.340 58.100 0.009 0.000 1.147 37 Y CB -1.015 37.383 38.460 -0.104 0.000 0.987 37 Y HN 0.014 nan 8.280 nan 0.000 0.509 38 F N 0.149 120.061 119.950 -0.064 0.000 2.604 38 F HA 0.004 4.531 4.527 -0.000 0.000 0.298 38 F C 1.915 177.671 175.800 -0.073 0.000 1.131 38 F CA 1.314 59.216 58.000 -0.164 0.000 1.457 38 F CB -0.465 38.535 39.000 0.001 0.000 1.095 38 F HN 0.114 nan 8.300 nan 0.000 0.574 39 D N -0.064 120.413 120.400 0.129 0.000 2.355 39 D HA -0.016 4.624 4.640 -0.000 0.000 0.218 39 D C 0.725 177.087 176.300 0.103 0.000 1.004 39 D CA 0.117 54.189 54.000 0.121 0.000 0.880 39 D CB 0.150 41.040 40.800 0.149 0.000 0.911 39 D HN 0.032 nan 8.370 nan 0.000 0.528 40 R N 1.053 121.585 120.500 0.054 0.000 2.623 40 R HA 0.012 4.352 4.340 -0.000 0.000 0.271 40 R C 1.406 177.718 176.300 0.019 0.000 1.043 40 R CA 0.562 56.684 56.100 0.038 0.000 1.083 40 R CB 0.490 30.782 30.300 -0.012 0.000 0.974 40 R HN 0.342 nan 8.270 nan 0.000 0.436 41 D N 2.487 122.908 120.400 0.036 0.000 2.178 41 D HA -0.196 4.444 4.640 -0.000 0.000 0.201 41 D C 0.413 176.724 176.300 0.018 0.000 0.980 41 D CA 1.440 55.458 54.000 0.030 0.000 0.842 41 D CB -0.011 40.810 40.800 0.035 0.000 0.948 41 D HN 0.613 nan 8.370 nan 0.000 0.472 42 D N 0.612 121.020 120.400 0.012 0.000 2.363 42 D HA -0.061 4.579 4.640 -0.000 0.000 0.220 42 D C 2.001 178.297 176.300 -0.008 0.000 0.994 42 D CA 0.129 54.135 54.000 0.011 0.000 0.890 42 D CB 0.063 40.878 40.800 0.025 0.000 0.906 42 D HN 0.290 nan 8.370 nan 0.000 0.530 43 V N 0.399 120.284 119.914 -0.049 0.000 2.602 43 V HA 0.339 4.458 4.120 -0.000 0.000 0.235 43 V C 1.080 177.178 176.094 0.006 0.000 1.087 43 V CA 0.402 62.656 62.300 -0.078 0.000 1.117 43 V CB -0.948 30.690 31.823 -0.309 0.000 0.820 43 V HN 0.376 nan 8.190 nan 0.000 0.490 44 A N 0.877 123.706 122.820 0.016 0.000 2.303 44 A HA -0.175 4.144 4.320 -0.000 0.000 0.286 44 A C -0.145 177.472 177.584 0.055 0.000 1.429 44 A CA 0.752 52.813 52.037 0.040 0.000 0.738 44 A CB -1.900 17.118 19.000 0.029 0.000 1.149 44 A HN 0.488 nan 8.150 nan 0.000 0.364 45 L N 0.813 122.089 121.223 0.088 0.000 2.480 45 L HA 0.239 4.579 4.340 -0.000 0.000 0.253 45 L C 1.341 178.236 176.870 0.041 0.000 1.324 45 L CA 0.077 54.951 54.840 0.058 0.000 0.916 45 L CB 0.915 43.016 42.059 0.070 0.000 1.160 45 L HN 0.799 nan 8.230 nan 0.000 0.503 46 E N 1.658 121.874 120.200 0.028 0.000 2.147 46 E HA -0.214 4.136 4.350 -0.000 0.000 0.199 46 E C 1.852 178.459 176.600 0.011 0.000 1.005 46 E CA 1.870 58.287 56.400 0.028 0.000 0.810 46 E CB 0.303 30.008 29.700 0.009 0.000 0.736 46 E HN 0.799 nan 8.360 nan 0.000 0.460 47 G N 0.452 109.225 108.800 -0.044 0.000 2.459 47 G HA2 -0.263 3.697 3.960 -0.000 0.000 0.217 47 G HA3 -0.263 3.697 3.960 -0.000 0.000 0.217 47 G C 1.629 176.473 174.900 -0.093 0.000 1.183 47 G CA 1.359 46.408 45.100 -0.084 0.000 0.776 47 G HN 0.265 nan 8.290 nan 0.000 0.552 48 V N 0.755 120.557 119.914 -0.188 0.000 2.427 48 V HA -0.139 3.981 4.120 -0.000 0.000 0.248 48 V C 2.927 178.966 176.094 -0.092 0.000 1.051 48 V CA 2.004 64.116 62.300 -0.313 0.000 1.048 48 V CB -0.567 30.823 31.823 -0.723 0.000 0.666 48 V HN 0.473 nan 8.190 nan 0.000 0.456 49 S N -0.360 115.360 115.700 0.033 0.000 2.351 49 S HA -0.327 4.142 4.470 -0.000 0.000 0.220 49 S C 2.202 176.855 174.600 0.087 0.000 1.035 49 S CA 1.991 60.293 58.200 0.169 0.000 1.031 49 S CB -0.615 62.663 63.200 0.129 0.000 0.928 49 S HN 0.755 nan 8.310 nan 0.000 0.433 50 H N -0.577 118.477 119.070 -0.027 0.000 2.352 50 H HA -0.126 4.430 4.556 -0.000 0.000 0.299 50 H C 2.071 177.365 175.328 -0.056 0.000 1.097 50 H CA 1.932 57.952 56.048 -0.046 0.000 1.311 50 H CB -0.578 29.161 29.762 -0.039 0.000 1.377 50 H HN 0.561 nan 8.280 nan 0.000 0.504 51 F N 0.730 120.598 119.950 -0.135 0.000 2.069 51 F HA -0.211 4.316 4.527 -0.000 0.000 0.298 51 F C 2.125 177.675 175.800 -0.416 0.000 1.113 51 F CA 1.550 59.348 58.000 -0.336 0.000 1.214 51 F CB -1.138 37.515 39.000 -0.579 0.000 0.978 51 F HN 0.049 nan 8.300 nan 0.000 0.474 52 F N 0.257 119.997 119.950 -0.349 0.000 2.234 52 F HA -0.068 4.458 4.527 -0.000 0.000 0.299 52 F C 2.485 178.090 175.800 -0.325 0.000 1.087 52 F CA 0.935 58.675 58.000 -0.434 0.000 1.340 52 F CB -0.393 38.540 39.000 -0.113 0.000 1.031 52 F HN -0.166 nan 8.300 nan 0.000 0.500 53 R N 0.373 120.811 120.500 -0.102 0.000 2.115 53 R HA -0.137 4.203 4.340 -0.000 0.000 0.230 53 R C 1.887 178.063 176.300 -0.207 0.000 1.111 53 R CA 1.411 57.423 56.100 -0.146 0.000 0.976 53 R CB -0.404 29.756 30.300 -0.234 0.000 0.870 53 R HN 0.409 nan 8.270 nan 0.000 0.445 54 E N 0.712 120.723 120.200 -0.314 0.000 2.072 54 E HA -0.133 4.217 4.350 -0.000 0.000 0.191 54 E C 2.064 178.495 176.600 -0.282 0.000 0.985 54 E CA 0.843 57.072 56.400 -0.286 0.000 0.801 54 E CB -0.043 29.496 29.700 -0.268 0.000 0.750 54 E HN 0.268 nan 8.360 nan 0.000 0.452 55 L N 0.768 121.723 121.223 -0.448 0.000 2.046 55 L HA -0.187 4.153 4.340 -0.000 0.000 0.208 55 L C 2.640 179.388 176.870 -0.204 0.000 1.077 55 L CA 1.006 55.535 54.840 -0.518 0.000 0.747 55 L CB -0.542 40.832 42.059 -1.142 0.000 0.896 55 L HN 0.141 nan 8.230 nan 0.000 0.432 56 A N -0.077 122.708 122.820 -0.060 0.000 1.908 56 A HA -0.277 4.043 4.320 -0.000 0.000 0.218 56 A C 2.200 179.831 177.584 0.077 0.000 1.181 56 A CA 2.119 54.254 52.037 0.164 0.000 0.627 56 A CB -0.488 18.617 19.000 0.176 0.000 0.818 56 A HN 0.369 nan 8.150 nan 0.000 0.445 57 E N -0.109 120.079 120.200 -0.020 0.000 2.208 57 E HA -0.094 4.256 4.350 -0.000 0.000 0.193 57 E C 1.907 178.455 176.600 -0.087 0.000 0.988 57 E CA 1.224 57.592 56.400 -0.052 0.000 0.828 57 E CB -0.160 29.496 29.700 -0.074 0.000 0.763 57 E HN 0.731 nan 8.360 nan 0.000 0.478 58 E N -0.273 119.876 120.200 -0.085 0.000 2.107 58 E HA -0.119 4.231 4.350 -0.000 0.000 0.191 58 E C 1.729 178.285 176.600 -0.074 0.000 0.982 58 E CA 0.670 57.016 56.400 -0.090 0.000 0.809 58 E CB 0.122 29.768 29.700 -0.090 0.000 0.756 58 E HN 0.035 nan 8.360 nan 0.000 0.459 59 K N 0.767 121.181 120.400 0.024 0.000 2.155 59 K HA -0.088 4.232 4.320 -0.000 0.000 0.203 59 K C 2.010 178.502 176.600 -0.179 0.000 1.052 59 K CA 0.589 56.940 56.287 0.106 0.000 0.948 59 K CB -0.265 32.480 32.500 0.408 0.000 0.728 59 K HN 0.057 nan 8.250 nan 0.000 0.448 60 R N 1.596 121.938 120.500 -0.264 0.000 2.081 60 R HA -0.133 4.207 4.340 -0.000 0.000 0.235 60 R C 1.573 177.382 176.300 -0.819 0.000 1.131 60 R CA 1.597 57.266 56.100 -0.718 0.000 0.960 60 R CB 0.048 30.195 30.300 -0.256 0.000 0.856 60 R HN 0.252 nan 8.270 nan 0.000 0.436 61 E N -1.245 118.716 120.200 -0.399 0.000 2.358 61 E HA -0.045 4.305 4.350 -0.000 0.000 0.195 61 E C 1.681 178.124 176.600 -0.261 0.000 1.010 61 E CA 0.619 56.850 56.400 -0.282 0.000 0.856 61 E CB 0.104 29.693 29.700 -0.186 0.000 0.795 61 E HN 0.541 nan 8.360 nan 0.000 0.504 62 G N 1.206 109.816 108.800 -0.316 0.000 2.424 62 G HA2 -0.274 3.686 3.960 -0.000 0.000 0.214 62 G HA3 -0.274 3.686 3.960 -0.000 0.000 0.214 62 G C 1.474 176.309 174.900 -0.108 0.000 1.202 62 G CA 0.939 45.893 45.100 -0.243 0.000 0.793 62 G HN 0.396 nan 8.290 nan 0.000 0.534 63 Y N 0.551 120.796 120.300 -0.092 0.000 2.352 63 Y HA 0.214 4.764 4.550 -0.000 0.000 0.292 63 Y C 2.261 178.227 175.900 0.110 0.000 1.136 63 Y CA 0.984 59.119 58.100 0.057 0.000 1.227 63 Y CB -0.628 37.921 38.460 0.149 0.000 0.991 63 Y HN 0.306 nan 8.280 nan 0.000 0.545 64 E N 0.663 120.952 120.200 0.148 0.000 2.150 64 E HA -0.177 4.173 4.350 -0.000 0.000 0.193 64 E C 2.213 178.902 176.600 0.150 0.000 0.985 64 E CA 0.918 57.423 56.400 0.175 0.000 0.814 64 E CB -0.161 29.549 29.700 0.018 0.000 0.752 64 E HN 0.502 nan 8.360 nan 0.000 0.466 65 R N 0.716 121.299 120.500 0.138 0.000 2.115 65 R HA -0.056 4.284 4.340 -0.000 0.000 0.226 65 R C 2.239 178.766 176.300 0.378 0.000 1.100 65 R CA 0.538 56.756 56.100 0.196 0.000 0.980 65 R CB 0.010 30.371 30.300 0.101 0.000 0.875 65 R HN 0.153 nan 8.270 nan 0.000 0.445 66 L N 0.530 121.983 121.223 0.384 0.000 2.027 66 L HA -0.170 4.170 4.340 -0.000 0.000 0.206 66 L C 2.330 179.281 176.870 0.135 0.000 1.074 66 L CA 1.139 56.153 54.840 0.291 0.000 0.745 66 L CB -0.315 41.883 42.059 0.231 0.000 0.898 66 L HN 0.224 nan 8.230 nan 0.000 0.433 67 L N -0.497 120.823 121.223 0.161 0.000 2.083 67 L HA -0.216 4.124 4.340 -0.000 0.000 0.209 67 L C 2.610 179.525 176.870 0.076 0.000 1.083 67 L CA 0.926 55.834 54.840 0.113 0.000 0.752 67 L CB -0.393 41.782 42.059 0.193 0.000 0.899 67 L HN 0.156 nan 8.230 nan 0.000 0.433 68 K N 0.009 120.466 120.400 0.095 0.000 2.002 68 K HA -0.187 4.133 4.320 -0.000 0.000 0.209 68 K C 2.131 178.731 176.600 -0.000 0.000 1.048 68 K CA 1.527 57.850 56.287 0.061 0.000 0.930 68 K CB -0.284 32.267 32.500 0.085 0.000 0.714 68 K HN 0.038 nan 8.250 nan 0.000 0.438 69 M N 0.647 120.226 119.600 -0.035 0.000 2.159 69 M HA -0.201 4.279 4.480 -0.000 0.000 0.263 69 M C 1.971 178.115 176.300 -0.260 0.000 1.063 69 M CA 1.743 56.908 55.300 -0.225 0.000 1.110 69 M CB -0.447 31.730 32.600 -0.704 0.000 1.374 69 M HN 0.219 nan 8.290 nan 0.000 0.411 70 Q N 1.029 120.733 119.800 -0.161 0.000 2.014 70 Q HA -0.211 4.129 4.340 -0.000 0.000 0.207 70 Q C 1.427 177.340 176.000 -0.145 0.000 0.993 70 Q CA 2.818 58.550 55.803 -0.117 0.000 0.850 70 Q CB -0.441 28.284 28.738 -0.023 0.000 0.916 70 Q HN 0.600 nan 8.270 nan 0.000 0.417 71 N N -0.467 118.183 118.700 -0.083 0.000 2.244 71 N HA -0.119 4.621 4.740 -0.000 0.000 0.183 71 N C 1.553 176.996 175.510 -0.111 0.000 1.016 71 N CA 1.161 54.171 53.050 -0.067 0.000 0.866 71 N CB -0.064 38.412 38.487 -0.018 0.000 0.980 71 N HN 0.339 nan 8.380 nan 0.000 0.430 72 Q N -0.079 119.635 119.800 -0.144 0.000 2.119 72 Q HA 0.009 4.349 4.340 -0.000 0.000 0.201 72 Q C 1.301 177.148 176.000 -0.254 0.000 0.972 72 Q CA 0.881 56.587 55.803 -0.161 0.000 0.847 72 Q CB 0.129 28.784 28.738 -0.139 0.000 0.903 72 Q HN 0.314 nan 8.270 nan 0.000 0.433 73 R N -1.038 119.218 120.500 -0.407 0.000 2.240 73 R HA 0.024 4.364 4.340 -0.000 0.000 0.203 73 R C 1.404 177.477 176.300 -0.379 0.000 1.011 73 R CA 0.934 56.671 56.100 -0.606 0.000 1.007 73 R CB 0.113 29.573 30.300 -1.401 0.000 0.911 73 R HN 0.464 nan 8.270 nan 0.000 0.468 74 G N -0.512 108.157 108.800 -0.219 0.000 2.179 74 G HA2 -0.195 3.764 3.960 -0.000 0.000 0.220 74 G HA3 -0.195 3.764 3.960 -0.000 0.000 0.220 74 G C 0.505 175.419 174.900 0.025 0.000 0.990 74 G CA -0.129 44.931 45.100 -0.066 0.000 0.646 74 G HN 0.612 nan 8.290 nan 0.000 0.517 75 G N -0.363 108.462 108.800 0.042 0.000 2.572 75 G HA2 0.554 4.513 3.960 -0.000 0.000 0.261 75 G HA3 0.554 4.513 3.960 -0.000 0.000 0.261 75 G C -0.119 174.822 174.900 0.068 0.000 1.197 75 G CA -0.449 44.763 45.100 0.187 0.000 0.870 75 G HN 0.323 nan 8.290 nan 0.000 0.548 76 R N -0.132 120.399 120.500 0.053 0.000 2.494 76 R HA 0.563 4.903 4.340 -0.000 0.000 0.305 76 R C 0.000 176.286 176.300 -0.024 0.000 0.959 76 R CA -0.870 55.240 56.100 0.018 0.000 0.864 76 R CB 1.451 31.761 30.300 0.018 0.000 1.159 76 R HN 0.622 nan 8.270 nan 0.000 0.446 77 A N 4.091 126.886 122.820 -0.041 0.000 2.401 77 A HA 0.532 4.851 4.320 -0.000 0.000 0.259 77 A C -0.249 177.201 177.584 -0.224 0.000 1.103 77 A CA -0.233 51.689 52.037 -0.192 0.000 0.789 77 A CB 0.269 19.163 19.000 -0.177 0.000 1.035 77 A HN 0.602 nan 8.150 nan 0.000 0.491 78 L N 2.670 123.657 121.223 -0.393 0.000 2.404 78 L HA 0.468 4.808 4.340 -0.000 0.000 0.272 78 L C -1.295 175.345 176.870 -0.384 0.000 0.980 78 L CA -0.193 54.509 54.840 -0.231 0.000 0.836 78 L CB 1.467 43.456 42.059 -0.116 0.000 1.238 78 L HN 0.677 nan 8.230 nan 0.000 0.408 79 F N 1.693 121.637 119.950 -0.011 0.000 2.422 79 F HA 0.554 5.081 4.527 -0.000 0.000 0.333 79 F C 0.497 176.287 175.800 -0.017 0.000 1.095 79 F CA -0.500 57.487 58.000 -0.021 0.000 1.038 79 F CB 1.435 40.417 39.000 -0.030 0.000 1.156 79 F HN 0.392 nan 8.300 nan 0.000 0.483 80 Q N 0.555 120.444 119.800 0.148 0.000 2.552 80 Q HA 0.313 4.653 4.340 -0.000 0.000 0.289 80 Q C -1.356 174.694 176.000 0.083 0.000 1.097 80 Q CA -1.106 54.747 55.803 0.083 0.000 0.812 80 Q CB 1.591 30.351 28.738 0.037 0.000 1.460 80 Q HN 0.520 nan 8.270 nan 0.000 0.452 81 D N 0.582 121.016 120.400 0.058 0.000 2.423 81 D HA 0.146 4.786 4.640 -0.000 0.000 0.238 81 D C -0.253 176.086 176.300 0.066 0.000 1.142 81 D CA 0.454 54.487 54.000 0.056 0.000 0.884 81 D CB 0.491 41.318 40.800 0.044 0.000 1.199 81 D HN 0.233 nan 8.370 nan 0.000 0.438 82 I N 2.241 122.863 120.570 0.086 0.000 2.306 82 I HA 0.101 4.271 4.170 -0.000 0.000 0.288 82 I C 0.637 176.851 176.117 0.161 0.000 1.036 82 I CA -0.684 60.693 61.300 0.128 0.000 1.221 82 I CB 0.649 38.737 38.000 0.147 0.000 1.385 82 I HN 0.139 nan 8.210 nan 0.000 0.472 83 K N 7.565 128.024 120.400 0.099 0.000 2.472 83 K HA 0.021 4.341 4.320 -0.000 0.000 0.280 83 K C 0.391 177.000 176.600 0.015 0.000 1.028 83 K CA -0.238 56.078 56.287 0.049 0.000 1.045 83 K CB 0.634 33.144 32.500 0.017 0.000 0.902 83 K HN 0.566 nan 8.250 nan 0.000 0.478 84 K N 4.344 124.705 120.400 -0.066 0.000 2.344 84 K HA 0.121 4.441 4.320 -0.000 0.000 0.260 84 K C -2.394 174.052 176.600 -0.256 0.000 0.988 84 K CA -1.076 55.040 56.287 -0.286 0.000 0.909 84 K CB -0.046 32.316 32.500 -0.230 0.000 0.968 84 K HN 0.248 nan 8.250 nan 0.000 0.505 85 P HA -0.015 nan 4.420 nan 0.000 0.269 85 P C -0.305 176.908 177.300 -0.145 0.000 1.209 85 P CA 0.001 63.030 63.100 -0.118 0.000 0.776 85 P CB 0.929 32.638 31.700 0.015 0.000 0.876 86 A N 2.114 124.883 122.820 -0.085 0.000 2.225 86 A HA -0.090 4.230 4.320 -0.000 0.000 0.215 86 A C 0.763 178.139 177.584 -0.345 0.000 1.164 86 A CA 1.440 53.383 52.037 -0.157 0.000 0.710 86 A CB -0.436 18.523 19.000 -0.069 0.000 0.780 86 A HN 0.497 nan 8.150 nan 0.000 0.473 87 E N -1.927 117.895 120.200 -0.631 0.000 2.456 87 E HA 0.317 4.667 4.350 -0.000 0.000 0.276 87 E C -0.899 175.181 176.600 -0.866 0.000 0.981 87 E CA -0.546 55.310 56.400 -0.906 0.000 0.814 87 E CB 0.938 29.754 29.700 -1.474 0.000 1.382 87 E HN 0.149 nan 8.360 nan 0.000 0.459 88 D N 0.092 120.034 120.400 -0.764 0.000 2.457 88 D HA 0.128 4.767 4.640 -0.000 0.000 0.254 88 D C -0.451 175.478 176.300 -0.619 0.000 1.097 88 D CA 0.456 54.145 54.000 -0.518 0.000 0.870 88 D CB 1.488 42.102 40.800 -0.310 0.000 1.253 88 D HN 0.268 nan 8.370 nan 0.000 0.500 89 E N -0.287 119.406 120.200 -0.844 0.000 2.256 89 E HA 0.236 4.585 4.350 -0.000 0.000 0.268 89 E C -0.637 175.308 176.600 -1.091 0.000 0.877 89 E CA -0.552 55.275 56.400 -0.954 0.000 0.757 89 E CB 1.763 31.158 29.700 -0.508 0.000 1.183 89 E HN 0.006 nan 8.360 nan 0.000 0.418 90 W N 2.304 122.889 121.300 -1.192 0.000 3.239 90 W HA 0.320 4.980 4.660 -0.000 0.000 0.368 90 W C 1.148 177.557 176.519 -0.184 0.000 1.154 90 W CA 0.282 57.302 57.345 -0.541 0.000 1.860 90 W CB 0.468 29.699 29.460 -0.381 0.000 1.094 90 W HN 0.943 nan 8.180 nan 0.000 0.643 91 G N 1.473 110.278 108.800 0.009 0.000 2.547 91 G HA2 -0.317 3.643 3.960 -0.000 0.000 0.271 91 G HA3 -0.317 3.643 3.960 -0.000 0.000 0.271 91 G C 0.338 175.477 174.900 0.399 0.000 1.209 91 G CA 0.070 45.297 45.100 0.212 0.000 0.959 91 G HN 0.170 nan 8.290 nan 0.000 0.563 92 K N -0.290 120.300 120.400 0.316 0.000 2.179 92 K HA 0.552 4.872 4.320 -0.000 0.000 0.238 92 K C 1.953 178.814 176.600 0.437 0.000 1.033 92 K CA 0.032 56.525 56.287 0.342 0.000 0.926 92 K CB 0.342 32.970 32.500 0.212 0.000 1.151 92 K HN 0.494 nan 8.250 nan 0.000 0.492 93 T N 1.324 116.108 114.554 0.383 0.000 2.665 93 T HA -0.126 4.223 4.350 -0.000 0.000 0.268 93 T C -1.182 173.668 174.700 0.250 0.000 1.035 93 T CA 1.467 63.745 62.100 0.297 0.000 1.151 93 T CB -1.003 67.924 68.868 0.099 0.000 0.862 93 T HN 0.455 nan 8.240 nan 0.000 0.438 94 P HA -0.073 nan 4.420 nan 0.000 0.216 94 P C 0.751 178.175 177.300 0.206 0.000 1.153 94 P CA 1.337 64.541 63.100 0.174 0.000 0.858 94 P CB -0.201 31.582 31.700 0.138 0.000 0.789 95 D N -0.405 120.129 120.400 0.225 0.000 2.097 95 D HA -0.120 4.520 4.640 -0.000 0.000 0.197 95 D C 2.084 178.548 176.300 0.274 0.000 0.984 95 D CA 1.348 55.483 54.000 0.225 0.000 0.826 95 D CB -0.878 40.048 40.800 0.210 0.000 0.973 95 D HN 0.038 nan 8.370 nan 0.000 0.460 96 A N 0.710 123.746 122.820 0.360 0.000 1.883 96 A HA -0.234 4.085 4.320 -0.000 0.000 0.217 96 A C 2.130 179.906 177.584 0.320 0.000 1.186 96 A CA 1.736 53.988 52.037 0.358 0.000 0.624 96 A CB -0.687 18.692 19.000 0.632 0.000 0.822 96 A HN 0.148 nan 8.150 nan 0.000 0.444 97 M N -0.075 119.755 119.600 0.382 0.000 2.117 97 M HA -0.125 4.355 4.480 -0.000 0.000 0.262 97 M C 1.865 178.333 176.300 0.281 0.000 1.065 97 M CA 1.842 57.367 55.300 0.376 0.000 1.114 97 M CB -0.409 32.345 32.600 0.257 0.000 1.361 97 M HN 0.406 nan 8.290 nan 0.000 0.408 98 K N -0.650 119.885 120.400 0.225 0.000 2.057 98 K HA -0.103 4.216 4.320 -0.000 0.000 0.207 98 K C 2.004 178.705 176.600 0.170 0.000 1.049 98 K CA 1.402 57.796 56.287 0.179 0.000 0.931 98 K CB -0.456 32.138 32.500 0.156 0.000 0.714 98 K HN 0.436 nan 8.250 nan 0.000 0.440 99 A N 1.667 124.595 122.820 0.180 0.000 1.877 99 A HA -0.137 4.183 4.320 -0.000 0.000 0.216 99 A C 2.419 180.075 177.584 0.121 0.000 1.186 99 A CA 1.925 54.053 52.037 0.152 0.000 0.620 99 A CB -0.797 18.316 19.000 0.189 0.000 0.822 99 A HN 0.334 nan 8.150 nan 0.000 0.443 100 A N -1.004 121.921 122.820 0.175 0.000 1.933 100 A HA -0.123 4.197 4.320 -0.000 0.000 0.218 100 A C 2.196 179.944 177.584 0.274 0.000 1.175 100 A CA 2.313 54.533 52.037 0.305 0.000 0.628 100 A CB -0.520 18.863 19.000 0.639 0.000 0.814 100 A HN 0.629 nan 8.150 nan 0.000 0.444 101 M N 0.371 120.111 119.600 0.233 0.000 2.067 101 M HA -0.063 4.417 4.480 -0.000 0.000 0.260 101 M C 2.140 178.522 176.300 0.136 0.000 1.069 101 M CA 2.090 57.500 55.300 0.183 0.000 1.117 101 M CB -0.592 32.104 32.600 0.161 0.000 1.334 101 M HN 0.340 nan 8.290 nan 0.000 0.407 102 A N -0.258 122.631 122.820 0.115 0.000 1.930 102 A HA -0.095 4.225 4.320 -0.000 0.000 0.217 102 A C 2.128 179.751 177.584 0.065 0.000 1.175 102 A CA 1.698 53.783 52.037 0.081 0.000 0.627 102 A CB -1.197 17.848 19.000 0.073 0.000 0.815 102 A HN 0.597 nan 8.150 nan 0.000 0.443 103 L N -0.207 121.055 121.223 0.065 0.000 2.083 103 L HA -0.146 4.193 4.340 -0.000 0.000 0.209 103 L C 2.151 179.050 176.870 0.048 0.000 1.083 103 L CA 2.166 57.020 54.840 0.024 0.000 0.752 103 L CB -0.520 41.514 42.059 -0.042 0.000 0.899 103 L HN 0.345 nan 8.230 nan 0.000 0.433 104 E N 0.002 120.271 120.200 0.114 0.000 2.046 104 E HA -0.189 4.161 4.350 -0.000 0.000 0.190 104 E C 2.185 178.832 176.600 0.078 0.000 0.982 104 E CA 1.057 57.532 56.400 0.126 0.000 0.800 104 E CB -0.196 29.606 29.700 0.171 0.000 0.756 104 E HN 0.548 nan 8.360 nan 0.000 0.449 105 K N 0.922 121.365 120.400 0.071 0.000 2.103 105 K HA -0.160 4.160 4.320 -0.000 0.000 0.207 105 K C 2.207 178.824 176.600 0.028 0.000 1.048 105 K CA 1.038 57.356 56.287 0.052 0.000 0.930 105 K CB -0.073 32.458 32.500 0.050 0.000 0.716 105 K HN -0.013 nan 8.250 nan 0.000 0.444 106 K N 1.379 121.789 120.400 0.016 0.000 2.002 106 K HA -0.133 4.187 4.320 -0.000 0.000 0.209 106 K C 2.137 178.715 176.600 -0.037 0.000 1.048 106 K CA 1.127 57.408 56.287 -0.010 0.000 0.930 106 K CB -0.088 32.401 32.500 -0.019 0.000 0.714 106 K HN 0.038 nan 8.250 nan 0.000 0.438 107 L N 1.122 122.307 121.223 -0.063 0.000 2.017 107 L HA -0.228 4.112 4.340 -0.000 0.000 0.208 107 L C 2.465 179.305 176.870 -0.050 0.000 1.073 107 L CA 1.413 56.170 54.840 -0.139 0.000 0.745 107 L CB -0.672 41.261 42.059 -0.210 0.000 0.894 107 L HN 0.338 nan 8.230 nan 0.000 0.432 108 N N -0.157 118.553 118.700 0.018 0.000 2.149 108 N HA -0.258 4.482 4.740 -0.000 0.000 0.188 108 N C 1.850 177.381 175.510 0.034 0.000 1.019 108 N CA 1.409 54.491 53.050 0.053 0.000 0.857 108 N CB -0.023 38.503 38.487 0.065 0.000 0.997 108 N HN 0.209 nan 8.380 nan 0.000 0.426 109 Q N 0.108 119.919 119.800 0.017 0.000 2.046 109 Q HA 0.137 4.477 4.340 -0.000 0.000 0.200 109 Q C 1.911 177.918 176.000 0.011 0.000 0.975 109 Q CA 1.876 57.688 55.803 0.015 0.000 0.836 109 Q CB -0.745 27.998 28.738 0.010 0.000 0.896 109 Q HN 0.384 nan 8.270 nan 0.000 0.428 110 A N 0.185 122.998 122.820 -0.011 0.000 1.940 110 A HA -0.169 4.150 4.320 -0.000 0.000 0.219 110 A C 2.126 179.713 177.584 0.005 0.000 1.176 110 A CA 1.530 53.556 52.037 -0.020 0.000 0.631 110 A CB -0.807 18.154 19.000 -0.065 0.000 0.814 110 A HN 0.460 nan 8.150 nan 0.000 0.446 111 L N -0.960 120.274 121.223 0.017 0.000 2.027 111 L HA -0.142 4.198 4.340 -0.000 0.000 0.206 111 L C 2.526 179.453 176.870 0.095 0.000 1.074 111 L CA 1.038 55.911 54.840 0.056 0.000 0.745 111 L CB -0.443 41.664 42.059 0.082 0.000 0.898 111 L HN 0.369 nan 8.230 nan 0.000 0.433 112 L N -0.646 120.622 121.223 0.074 0.000 2.131 112 L HA -0.217 4.123 4.340 -0.000 0.000 0.210 112 L C 2.144 179.076 176.870 0.103 0.000 1.092 112 L CA 0.874 55.763 54.840 0.081 0.000 0.759 112 L CB -0.554 41.530 42.059 0.042 0.000 0.903 112 L HN 0.277 nan 8.230 nan 0.000 0.435 113 D N -0.062 120.379 120.400 0.069 0.000 2.117 113 D HA -0.164 4.476 4.640 -0.000 0.000 0.198 113 D C 2.069 178.407 176.300 0.064 0.000 0.982 113 D CA 1.016 55.049 54.000 0.055 0.000 0.828 113 D CB -0.079 40.737 40.800 0.028 0.000 0.967 113 D HN 0.131 nan 8.370 nan 0.000 0.464 114 L N 0.610 121.875 121.223 0.071 0.000 2.131 114 L HA -0.142 4.198 4.340 -0.000 0.000 0.210 114 L C 2.122 179.049 176.870 0.095 0.000 1.092 114 L CA 1.736 56.616 54.840 0.067 0.000 0.759 114 L CB -0.641 41.458 42.059 0.067 0.000 0.903 114 L HN 0.151 nan 8.230 nan 0.000 0.435 115 H N -0.457 118.647 119.070 0.056 0.000 2.326 115 H HA -0.063 4.493 4.556 -0.000 0.000 0.301 115 H C 1.955 177.313 175.328 0.051 0.000 1.081 115 H CA 1.475 57.564 56.048 0.068 0.000 1.334 115 H CB 0.250 30.055 29.762 0.072 0.000 1.385 115 H HN 0.443 nan 8.280 nan 0.000 0.504 116 A N 1.348 124.263 122.820 0.159 0.000 1.933 116 A HA -0.146 4.174 4.320 -0.000 0.000 0.218 116 A C 2.513 180.106 177.584 0.016 0.000 1.175 116 A CA 1.408 53.501 52.037 0.093 0.000 0.628 116 A CB -0.814 18.240 19.000 0.090 0.000 0.814 116 A HN 0.425 nan 8.150 nan 0.000 0.444 117 L N 0.222 121.452 121.223 0.011 0.000 2.046 117 L HA -0.035 4.305 4.340 -0.000 0.000 0.208 117 L C 2.316 179.165 176.870 -0.034 0.000 1.077 117 L CA 2.389 57.222 54.840 -0.011 0.000 0.747 117 L CB -1.151 40.902 42.059 -0.009 0.000 0.896 117 L HN 0.279 nan 8.230 nan 0.000 0.432 118 G N -1.737 107.028 108.800 -0.058 0.000 2.408 118 G HA2 -0.208 3.752 3.960 -0.000 0.000 0.217 118 G HA3 -0.208 3.752 3.960 -0.000 0.000 0.217 118 G C 1.553 176.400 174.900 -0.088 0.000 1.150 118 G CA 0.808 45.863 45.100 -0.075 0.000 0.776 118 G HN 0.486 nan 8.290 nan 0.000 0.542 119 S N 1.020 116.646 115.700 -0.123 0.000 2.383 119 S HA 0.027 4.497 4.470 -0.000 0.000 0.227 119 S C 2.780 177.363 174.600 -0.029 0.000 1.026 119 S CA 1.086 59.240 58.200 -0.077 0.000 0.981 119 S CB -0.308 62.863 63.200 -0.050 0.000 0.818 119 S HN 0.571 nan 8.310 nan 0.000 0.472 120 A N 2.161 124.967 122.820 -0.022 0.000 1.877 120 A HA -0.069 4.250 4.320 -0.000 0.000 0.216 120 A C 1.924 179.500 177.584 -0.014 0.000 1.186 120 A CA 1.066 53.096 52.037 -0.012 0.000 0.620 120 A CB -0.321 18.672 19.000 -0.010 0.000 0.822 120 A HN 0.253 nan 8.150 nan 0.000 0.443 121 R N 0.464 120.951 120.500 -0.022 0.000 2.328 121 R HA 0.012 4.352 4.340 -0.000 0.000 0.200 121 R C 0.530 176.826 176.300 -0.007 0.000 0.983 121 R CA 0.946 57.034 56.100 -0.020 0.000 1.062 121 R CB -1.513 28.767 30.300 -0.034 0.000 0.956 121 R HN 0.845 nan 8.270 nan 0.000 0.479 122 T N -1.092 113.459 114.554 -0.005 0.000 3.626 122 T HA -0.222 4.127 4.350 -0.000 0.000 0.393 122 T C -0.424 174.288 174.700 0.020 0.000 0.765 122 T CA 0.848 62.951 62.100 0.005 0.000 2.006 122 T CB -1.673 67.201 68.868 0.010 0.000 1.739 122 T HN 0.230 nan 8.240 nan 0.000 0.720 123 D N 1.897 122.309 120.400 0.021 0.000 2.460 123 D HA 0.365 5.005 4.640 -0.000 0.000 0.268 123 D C -0.438 175.900 176.300 0.063 0.000 1.153 123 D CA -2.343 51.693 54.000 0.060 0.000 0.929 123 D CB 1.415 42.261 40.800 0.078 0.000 1.015 123 D HN 0.261 nan 8.370 nan 0.000 0.502 124 P HA -0.195 nan 4.420 nan 0.000 0.220 124 P C 1.314 178.681 177.300 0.111 0.000 1.148 124 P CA 0.887 64.031 63.100 0.073 0.000 0.803 124 P CB 0.229 31.972 31.700 0.071 0.000 0.782 125 H N 0.279 119.392 119.070 0.071 0.000 2.357 125 H HA -0.066 4.490 4.556 -0.000 0.000 0.301 125 H C 1.922 177.343 175.328 0.155 0.000 1.082 125 H CA 1.078 57.186 56.048 0.099 0.000 1.342 125 H CB -0.416 29.381 29.762 0.059 0.000 1.389 125 H HN -0.011 nan 8.280 nan 0.000 0.511 126 L N 0.500 121.870 121.223 0.245 0.000 2.093 126 L HA -0.111 4.229 4.340 -0.000 0.000 0.208 126 L C 2.646 179.655 176.870 0.232 0.000 1.085 126 L CA 1.264 56.243 54.840 0.232 0.000 0.755 126 L CB -0.923 41.243 42.059 0.178 0.000 0.904 126 L HN 0.277 nan 8.230 nan 0.000 0.435 127 C N -0.206 119.158 119.300 0.107 0.000 2.436 127 C HA -0.162 4.298 4.460 -0.000 0.000 0.277 127 C C 2.519 177.646 174.990 0.228 0.000 1.241 127 C CA 1.083 60.148 59.018 0.079 0.000 1.721 127 C CB -0.994 26.702 27.740 -0.075 0.000 2.043 127 C HN 0.704 nan 8.230 nan 0.000 0.472 128 D N -0.187 120.292 120.400 0.132 0.000 2.104 128 D HA -0.200 4.440 4.640 -0.000 0.000 0.194 128 D C 1.867 178.225 176.300 0.096 0.000 0.994 128 D CA 1.340 55.383 54.000 0.072 0.000 0.830 128 D CB -0.421 40.368 40.800 -0.018 0.000 0.959 128 D HN 0.485 nan 8.370 nan 0.000 0.452 129 F N 0.560 120.507 119.950 -0.006 0.000 2.095 129 F HA -0.137 4.390 4.527 -0.000 0.000 0.298 129 F C 1.999 177.985 175.800 0.311 0.000 1.104 129 F CA 1.427 59.512 58.000 0.142 0.000 1.232 129 F CB -0.218 38.863 39.000 0.134 0.000 0.987 129 F HN 0.015 nan 8.300 nan 0.000 0.475 130 L N -0.175 121.323 121.223 0.458 0.000 2.109 130 L HA -0.136 4.204 4.340 -0.000 0.000 0.207 130 L C 2.329 179.353 176.870 0.257 0.000 1.086 130 L CA 1.340 56.447 54.840 0.444 0.000 0.760 130 L CB -0.745 41.583 42.059 0.448 0.000 0.910 130 L HN 0.150 nan 8.230 nan 0.000 0.437 131 E N -0.335 119.965 120.200 0.167 0.000 2.047 131 E HA -0.158 4.191 4.350 -0.000 0.000 0.191 131 E C 2.129 178.690 176.600 -0.065 0.000 0.987 131 E CA 1.759 58.189 56.400 0.049 0.000 0.799 131 E CB -0.073 29.658 29.700 0.052 0.000 0.752 131 E HN 0.428 nan 8.360 nan 0.000 0.449 132 T N 0.221 114.674 114.554 -0.169 0.000 2.701 132 T HA -0.101 4.249 4.350 -0.000 0.000 0.263 132 T C 1.422 175.763 174.700 -0.598 0.000 1.040 132 T CA 1.102 62.946 62.100 -0.426 0.000 1.147 132 T CB -0.170 68.313 68.868 -0.641 0.000 0.865 132 T HN 0.288 nan 8.240 nan 0.000 0.426 133 H N -1.395 117.451 119.070 -0.372 0.000 2.622 133 H HA 0.318 4.874 4.556 -0.000 0.000 0.269 133 H C 0.811 175.654 175.328 -0.809 0.000 0.977 133 H CA 0.300 55.965 56.048 -0.637 0.000 1.179 133 H CB 0.445 29.631 29.762 -0.961 0.000 1.458 133 H HN 0.364 nan 8.280 nan 0.000 0.531 134 F N -0.500 119.422 119.950 -0.045 0.000 2.334 134 F HA 0.125 4.652 4.527 -0.000 0.000 0.269 134 F C 2.184 178.004 175.800 0.034 0.000 0.879 134 F CA -0.184 57.830 58.000 0.023 0.000 1.102 134 F CB -0.271 38.783 39.000 0.089 0.000 1.032 134 F HN -0.143 nan 8.300 nan 0.000 0.782 135 L N 0.556 121.911 121.223 0.219 0.000 2.021 135 L HA -0.285 4.055 4.340 -0.000 0.000 0.215 135 L C 2.003 178.909 176.870 0.060 0.000 1.074 135 L CA 2.090 56.997 54.840 0.112 0.000 0.760 135 L CB -0.474 41.611 42.059 0.042 0.000 0.889 135 L HN 0.196 nan 8.230 nan 0.000 0.433 136 D N -0.807 119.605 120.400 0.020 0.000 2.194 136 D HA -0.140 4.499 4.640 -0.000 0.000 0.204 136 D C 2.107 178.413 176.300 0.009 0.000 0.964 136 D CA 0.646 54.644 54.000 -0.002 0.000 0.846 136 D CB 0.161 40.939 40.800 -0.036 0.000 0.962 136 D HN 0.160 nan 8.370 nan 0.000 0.490 137 E N 0.605 120.812 120.200 0.012 0.000 2.110 137 E HA -0.143 4.207 4.350 -0.000 0.000 0.193 137 E C 1.943 178.584 176.600 0.068 0.000 0.988 137 E CA 0.701 57.111 56.400 0.018 0.000 0.804 137 E CB -0.060 29.634 29.700 -0.010 0.000 0.745 137 E HN 0.445 nan 8.360 nan 0.000 0.458 138 E N 0.480 120.746 120.200 0.110 0.000 2.046 138 E HA -0.082 4.268 4.350 -0.000 0.000 0.190 138 E C 2.389 179.041 176.600 0.087 0.000 0.982 138 E CA 0.503 56.980 56.400 0.128 0.000 0.800 138 E CB -0.291 29.503 29.700 0.157 0.000 0.756 138 E HN 0.074 nan 8.360 nan 0.000 0.449 139 V N 1.795 121.746 119.914 0.062 0.000 2.332 139 V HA -0.273 3.847 4.120 -0.000 0.000 0.248 139 V C 2.320 178.436 176.094 0.036 0.000 1.055 139 V CA 1.853 64.178 62.300 0.042 0.000 1.038 139 V CB -0.391 31.446 31.823 0.023 0.000 0.651 139 V HN 0.211 nan 8.190 nan 0.000 0.450 140 K N -0.625 119.794 120.400 0.031 0.000 2.025 140 K HA -0.131 4.189 4.320 -0.000 0.000 0.207 140 K C 2.107 178.732 176.600 0.041 0.000 1.049 140 K CA 1.260 57.561 56.287 0.023 0.000 0.933 140 K CB -0.370 32.136 32.500 0.010 0.000 0.714 140 K HN 0.262 nan 8.250 nan 0.000 0.438 141 L N 1.852 123.111 121.223 0.061 0.000 2.046 141 L HA -0.148 4.192 4.340 -0.000 0.000 0.208 141 L C 1.874 178.807 176.870 0.106 0.000 1.077 141 L CA 1.491 56.383 54.840 0.088 0.000 0.747 141 L CB -0.338 41.777 42.059 0.093 0.000 0.896 141 L HN 0.165 nan 8.230 nan 0.000 0.432 142 I N -0.405 120.221 120.570 0.094 0.000 2.091 142 I HA -0.373 3.796 4.170 -0.000 0.000 0.239 142 I C 2.546 178.707 176.117 0.074 0.000 1.061 142 I CA 1.773 63.129 61.300 0.092 0.000 1.317 142 I CB -0.470 37.574 38.000 0.073 0.000 1.031 142 I HN 0.267 nan 8.210 nan 0.000 0.401 143 K N 1.686 122.113 120.400 0.046 0.000 2.044 143 K HA -0.263 4.057 4.320 -0.000 0.000 0.210 143 K C 2.044 178.646 176.600 0.002 0.000 1.049 143 K CA 1.853 58.151 56.287 0.018 0.000 0.927 143 K CB -0.367 32.135 32.500 0.003 0.000 0.713 143 K HN 0.130 nan 8.250 nan 0.000 0.443 144 K N -0.355 120.055 120.400 0.016 0.000 2.057 144 K HA -0.096 4.224 4.320 -0.000 0.000 0.207 144 K C 2.106 178.721 176.600 0.026 0.000 1.049 144 K CA 1.799 58.074 56.287 -0.019 0.000 0.931 144 K CB -0.101 32.429 32.500 0.050 0.000 0.714 144 K HN 0.226 nan 8.250 nan 0.000 0.440 145 M N -0.486 119.209 119.600 0.159 0.000 2.319 145 M HA -0.049 4.431 4.480 -0.000 0.000 0.265 145 M C 2.115 178.499 176.300 0.140 0.000 1.068 145 M CA 1.295 56.733 55.300 0.231 0.000 1.118 145 M CB -0.094 32.656 32.600 0.251 0.000 1.395 145 M HN 0.335 nan 8.290 nan 0.000 0.435 146 G N 0.380 109.225 108.800 0.075 0.000 2.402 146 G HA2 -0.205 3.755 3.960 -0.000 0.000 0.216 146 G HA3 -0.205 3.755 3.960 -0.000 0.000 0.216 146 G C 0.905 175.808 174.900 0.005 0.000 1.162 146 G CA 0.981 46.108 45.100 0.044 0.000 0.777 146 G HN 0.327 nan 8.290 nan 0.000 0.539 147 D N -0.022 120.342 120.400 -0.061 0.000 2.097 147 D HA -0.070 4.569 4.640 -0.000 0.000 0.195 147 D C 2.271 178.495 176.300 -0.128 0.000 0.989 147 D CA 0.794 54.715 54.000 -0.132 0.000 0.827 147 D CB -0.345 40.308 40.800 -0.245 0.000 0.966 147 D HN 0.273 nan 8.370 nan 0.000 0.456 148 H N 0.245 119.278 119.070 -0.062 0.000 2.290 148 H HA -0.049 4.507 4.556 -0.000 0.000 0.298 148 H C 2.479 177.789 175.328 -0.028 0.000 1.087 148 H CA 0.723 56.717 56.048 -0.089 0.000 1.291 148 H CB -0.666 28.999 29.762 -0.161 0.000 1.369 148 H HN 0.156 nan 8.280 nan 0.000 0.492 149 L N 0.203 121.510 121.223 0.141 0.000 2.013 149 L HA -0.236 4.104 4.340 -0.000 0.000 0.212 149 L C 2.614 179.547 176.870 0.105 0.000 1.073 149 L CA 1.814 56.727 54.840 0.121 0.000 0.753 149 L CB -0.597 41.528 42.059 0.110 0.000 0.890 149 L HN 0.295 nan 8.230 nan 0.000 0.432 150 T N -0.811 113.778 114.554 0.057 0.000 2.708 150 T HA -0.166 4.184 4.350 -0.000 0.000 0.266 150 T C 1.682 176.419 174.700 0.061 0.000 1.037 150 T CA 1.462 63.583 62.100 0.034 0.000 1.146 150 T CB -0.273 68.591 68.868 -0.006 0.000 0.865 150 T HN 0.366 nan 8.240 nan 0.000 0.435 151 N N 0.966 119.691 118.700 0.042 0.000 2.244 151 N HA 0.043 4.783 4.740 -0.000 0.000 0.183 151 N C 1.939 177.486 175.510 0.061 0.000 1.016 151 N CA 0.794 53.867 53.050 0.037 0.000 0.866 151 N CB -0.214 38.278 38.487 0.009 0.000 0.980 151 N HN 0.349 nan 8.380 nan 0.000 0.430 152 L N 0.477 121.748 121.223 0.080 0.000 2.005 152 L HA -0.166 4.173 4.340 -0.000 0.000 0.207 152 L C 2.591 179.515 176.870 0.090 0.000 1.072 152 L CA 1.111 55.995 54.840 0.074 0.000 0.744 152 L CB -0.806 41.302 42.059 0.082 0.000 0.895 152 L HN 0.293 nan 8.230 nan 0.000 0.433 153 H N 0.934 120.026 119.070 0.035 0.000 2.422 153 H HA -0.191 4.365 4.556 -0.000 0.000 0.298 153 H C 2.364 177.706 175.328 0.024 0.000 1.098 153 H CA 1.799 57.867 56.048 0.034 0.000 1.315 153 H CB 0.115 29.898 29.762 0.035 0.000 1.382 153 H HN 0.226 nan 8.280 nan 0.000 0.523 154 R N 0.551 121.166 120.500 0.191 0.000 2.092 154 R HA -0.037 4.303 4.340 -0.000 0.000 0.231 154 R C 1.947 178.276 176.300 0.050 0.000 1.119 154 R CA 0.768 56.942 56.100 0.123 0.000 0.970 154 R CB -0.231 30.116 30.300 0.079 0.000 0.864 154 R HN 0.285 nan 8.270 nan 0.000 0.440 155 L N 1.292 122.532 121.223 0.028 0.000 2.821 155 L HA 0.078 4.418 4.340 -0.000 0.000 0.254 155 L C 0.851 177.713 176.870 -0.012 0.000 1.151 155 L CA 0.009 54.853 54.840 0.007 0.000 0.937 155 L CB -0.309 41.753 42.059 0.006 0.000 1.141 155 L HN 0.286 nan 8.230 nan 0.000 0.425 156 G N 0.000 108.782 108.800 -0.030 0.000 5.446 156 G HA2 0.000 3.960 3.960 -0.000 0.000 0.244 156 G HA3 0.000 3.960 3.960 -0.000 0.000 0.244 156 G CA 0.000 45.069 45.100 -0.052 0.000 0.502 156 G HN 0.000 nan 8.290 nan 0.000 0.925