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 1maz_1_A DATA FIRST_RESID 1 DATA SEQUENCE MSQSNRELVV DFLSYKLSQK GYSWSQFXXX XXXXXXXXXX XXXXXXXXXX DATA SEQUENCE XXXXXXXXXX XXXXXXXXXX XXXXXXXXXX IPMAAVKQAL REAGDEFELR DATA SEQUENCE YRRAFSDLTS QLHITPGTAY QSFEQVVNEL FRDGVNWGRI VAFFSFGGAL DATA SEQUENCE CVESVDKEMQ VLVSRIAAWM ATYLNDHLEP WIQENGGWDT FVELYG VARS RESID RESNAME ATOMNAME SS_SHIFT SHIFT RC_SHIFT HM_SHIFT EF_SHIFT SIGMA FORMAT %4d %4s %4s %9.3f %9.3f %9.3f %9.3f %9.3f %9.3f 1 M HA 0.000 nan 4.480 nan 0.000 0.227 1 M C 0.000 176.346 176.300 0.077 0.000 1.140 1 M CA 0.000 55.343 55.300 0.072 0.000 0.988 1 M CB 0.000 32.631 32.600 0.051 0.000 1.302 2 S N 0.811 116.543 115.700 0.054 0.000 2.399 2 S HA -0.182 4.287 4.470 -0.001 0.000 0.231 2 S C 1.256 175.888 174.600 0.053 0.000 1.022 2 S CA 1.851 60.083 58.200 0.053 0.000 0.983 2 S CB -0.329 62.889 63.200 0.030 0.000 0.803 2 S HN 0.800 nan 8.310 nan 0.000 0.480 3 Q N 0.871 120.695 119.800 0.040 0.000 2.123 3 Q HA -0.035 4.304 4.340 -0.001 0.000 0.199 3 Q C 2.059 178.073 176.000 0.023 0.000 0.966 3 Q CA 1.552 57.372 55.803 0.028 0.000 0.845 3 Q CB -0.391 28.358 28.738 0.020 0.000 0.907 3 Q HN 0.635 nan 8.270 nan 0.000 0.439 4 S N 1.204 116.921 115.700 0.028 0.000 2.368 4 S HA -0.105 4.364 4.470 -0.001 0.000 0.225 4 S C 1.597 176.192 174.600 -0.009 0.000 1.030 4 S CA 1.457 59.657 58.200 0.001 0.000 0.999 4 S CB -0.321 62.891 63.200 0.019 0.000 0.844 4 S HN 0.513 nan 8.310 nan 0.000 0.459 5 N N 0.545 119.280 118.700 0.058 0.000 2.188 5 N HA -0.024 4.715 4.740 -0.001 0.000 0.184 5 N C 1.966 177.539 175.510 0.105 0.000 1.018 5 N CA 0.653 53.769 53.050 0.110 0.000 0.858 5 N CB -0.011 38.596 38.487 0.199 0.000 0.989 5 N HN 0.290 nan 8.380 nan 0.000 0.426 6 R N 0.966 121.510 120.500 0.073 0.000 2.092 6 R HA -0.103 4.236 4.340 -0.001 0.000 0.231 6 R C 1.892 178.202 176.300 0.017 0.000 1.119 6 R CA 0.861 56.996 56.100 0.058 0.000 0.970 6 R CB -0.179 30.146 30.300 0.041 0.000 0.864 6 R HN 0.405 nan 8.270 nan 0.000 0.440 7 E N 0.727 120.923 120.200 -0.007 0.000 2.107 7 E HA -0.166 4.184 4.350 -0.001 0.000 0.191 7 E C 1.896 178.461 176.600 -0.058 0.000 0.982 7 E CA 0.573 56.947 56.400 -0.044 0.000 0.809 7 E CB 0.118 29.791 29.700 -0.045 0.000 0.756 7 E HN 0.057 nan 8.360 nan 0.000 0.459 8 L N 0.389 121.581 121.223 -0.052 0.000 2.027 8 L HA -0.136 4.203 4.340 -0.001 0.000 0.206 8 L C 2.251 179.171 176.870 0.083 0.000 1.074 8 L CA 1.303 56.091 54.840 -0.085 0.000 0.745 8 L CB -0.573 41.367 42.059 -0.198 0.000 0.898 8 L HN 0.006 nan 8.230 nan 0.000 0.433 9 V N -1.207 118.835 119.914 0.213 0.000 2.287 9 V HA -0.292 3.827 4.120 -0.001 0.000 0.248 9 V C 2.518 178.671 176.094 0.098 0.000 1.053 9 V CA 1.745 64.223 62.300 0.297 0.000 1.027 9 V CB -0.421 31.516 31.823 0.191 0.000 0.646 9 V HN 0.325 nan 8.190 nan 0.000 0.447 10 V N 0.304 120.155 119.914 -0.105 0.000 2.407 10 V HA -0.291 3.828 4.120 -0.001 0.000 0.248 10 V C 2.238 178.145 176.094 -0.311 0.000 1.055 10 V CA 2.426 64.461 62.300 -0.441 0.000 1.049 10 V CB -0.636 30.893 31.823 -0.490 0.000 0.662 10 V HN 0.714 nan 8.190 nan 0.000 0.455 11 D N -0.752 119.573 120.400 -0.124 0.000 2.117 11 D HA -0.229 4.410 4.640 -0.001 0.000 0.198 11 D C 1.943 178.253 176.300 0.017 0.000 0.982 11 D CA 1.278 55.235 54.000 -0.072 0.000 0.828 11 D CB -0.145 40.605 40.800 -0.083 0.000 0.967 11 D HN 0.383 nan 8.370 nan 0.000 0.464 12 F N 0.601 120.530 119.950 -0.036 0.000 2.113 12 F HA -0.010 4.516 4.527 -0.001 0.000 0.297 12 F C 1.867 177.769 175.800 0.169 0.000 1.103 12 F CA 1.177 59.209 58.000 0.055 0.000 1.248 12 F CB -0.151 38.894 39.000 0.076 0.000 0.999 12 F HN -0.020 nan 8.300 nan 0.000 0.475 13 L N -0.842 120.575 121.223 0.323 0.000 2.046 13 L HA -0.217 4.122 4.340 -0.001 0.000 0.208 13 L C 2.519 179.546 176.870 0.262 0.000 1.077 13 L CA 1.393 56.417 54.840 0.306 0.000 0.747 13 L CB -1.030 41.259 42.059 0.383 0.000 0.896 13 L HN 0.073 nan 8.230 nan 0.000 0.432 14 S N -0.982 114.832 115.700 0.190 0.000 2.368 14 S HA -0.230 4.239 4.470 -0.001 0.000 0.225 14 S C 1.881 176.533 174.600 0.086 0.000 1.030 14 S CA 1.274 59.622 58.200 0.248 0.000 0.999 14 S CB -0.417 62.841 63.200 0.097 0.000 0.844 14 S HN 0.430 nan 8.310 nan 0.000 0.459 15 Y N 2.526 122.746 120.300 -0.134 0.000 2.128 15 Y HA -0.196 4.353 4.550 -0.002 0.000 0.284 15 Y C 2.290 178.090 175.900 -0.166 0.000 1.154 15 Y CA 2.012 59.988 58.100 -0.206 0.000 1.149 15 Y CB -0.299 37.999 38.460 -0.270 0.000 0.976 15 Y HN 0.020 nan 8.280 nan 0.000 0.505 16 K N 0.517 120.819 120.400 -0.162 0.000 2.057 16 K HA -0.093 4.226 4.320 -0.001 0.000 0.206 16 K C 2.016 178.607 176.600 -0.016 0.000 1.050 16 K CA 1.746 57.928 56.287 -0.175 0.000 0.935 16 K CB -0.666 31.767 32.500 -0.111 0.000 0.715 16 K HN 0.479 nan 8.250 nan 0.000 0.439 17 L N 0.111 121.400 121.223 0.111 0.000 1.994 17 L HA -0.211 4.128 4.340 -0.001 0.000 0.208 17 L C 2.516 179.562 176.870 0.293 0.000 1.071 17 L CA 1.759 56.749 54.840 0.251 0.000 0.745 17 L CB -0.773 41.465 42.059 0.299 0.000 0.892 17 L HN 0.308 nan 8.230 nan 0.000 0.431 18 S N -0.554 115.276 115.700 0.217 0.000 2.359 18 S HA -0.344 4.125 4.470 -0.001 0.000 0.223 18 S C 2.047 176.632 174.600 -0.024 0.000 1.039 18 S CA 2.038 60.321 58.200 0.138 0.000 1.042 18 S CB -0.343 62.698 63.200 -0.265 0.000 0.915 18 S HN 0.497 nan 8.310 nan 0.000 0.439 19 Q N -0.103 119.573 119.800 -0.207 0.000 2.135 19 Q HA -0.145 4.194 4.340 -0.001 0.000 0.204 19 Q C 1.126 177.074 176.000 -0.088 0.000 0.981 19 Q CA 1.347 57.002 55.803 -0.247 0.000 0.856 19 Q CB -0.067 28.368 28.738 -0.505 0.000 0.902 19 Q HN 0.353 nan 8.270 nan 0.000 0.425 20 K N -1.053 119.353 120.400 0.010 0.000 2.444 20 K HA 0.134 4.453 4.320 -0.001 0.000 0.193 20 K C 0.975 177.497 176.600 -0.131 0.000 1.024 20 K CA 0.780 57.093 56.287 0.043 0.000 1.077 20 K CB 0.703 33.381 32.500 0.297 0.000 0.833 20 K HN 0.417 nan 8.250 nan 0.000 0.517 21 G N 0.726 109.472 108.800 -0.089 0.000 2.159 21 G HA2 -0.267 3.692 3.960 -0.001 0.000 0.227 21 G HA3 -0.267 3.692 3.960 -0.001 0.000 0.227 21 G C -0.203 174.550 174.900 -0.245 0.000 0.986 21 G CA -0.142 44.847 45.100 -0.185 0.000 0.651 21 G HN 0.247 nan 8.290 nan 0.000 0.523 22 Y N 0.611 120.955 120.300 0.074 0.000 2.480 22 Y HA 0.731 5.280 4.550 -0.001 0.000 0.323 22 Y C 1.083 177.029 175.900 0.076 0.000 1.267 22 Y CA -0.183 57.948 58.100 0.051 0.000 1.336 22 Y CB 1.053 39.535 38.460 0.037 0.000 1.361 22 Y HN 0.148 nan 8.280 nan 0.000 0.518 23 S N 0.457 116.234 115.700 0.128 0.000 2.562 23 S HA 0.161 4.630 4.470 -0.001 0.000 0.275 23 S C -0.409 174.167 174.600 -0.040 0.000 1.281 23 S CA -0.708 57.381 58.200 -0.185 0.000 1.045 23 S CB 0.071 63.128 63.200 -0.238 0.000 0.962 23 S HN 0.698 nan 8.310 nan 0.000 0.503 24 W N 2.827 124.166 121.300 0.064 0.000 2.966 24 W HA 0.499 5.158 4.660 -0.002 0.000 0.406 24 W C 0.886 177.460 176.519 0.092 0.000 1.027 24 W CA -0.566 56.850 57.345 0.118 0.000 1.930 24 W CB -0.822 28.757 29.460 0.199 0.000 1.144 24 W HN 0.508 nan 8.180 nan 0.000 0.626 25 S N 1.153 116.647 115.700 -0.343 0.000 2.453 25 S HA -0.205 4.264 4.470 -0.001 0.000 0.231 25 S C 1.629 176.139 174.600 -0.151 0.000 1.005 25 S CA 1.451 59.514 58.200 -0.228 0.000 0.949 25 S CB -0.074 62.956 63.200 -0.284 0.000 0.774 25 S HN 0.345 nan 8.310 nan 0.000 0.510 26 Q N 0.296 119.933 119.800 -0.271 0.000 2.443 26 Q HA 0.049 4.388 4.340 -0.001 0.000 0.213 26 Q C 0.093 175.872 176.000 -0.368 0.000 0.982 26 Q CA 0.769 56.357 55.803 -0.359 0.000 0.894 26 Q CB -0.335 28.101 28.738 -0.503 0.000 0.947 26 Q HN 0.436 nan 8.270 nan 0.000 0.480 82 P HA 0.224 nan 4.420 nan 0.000 0.227 82 P C 0.097 177.331 177.300 -0.109 0.000 1.801 82 P CA -0.171 62.832 63.100 -0.161 0.000 0.971 82 P CB 0.176 31.814 31.700 -0.104 0.000 1.653 83 M N 0.181 119.724 119.600 -0.096 0.000 2.245 83 M HA 0.209 4.688 4.480 -0.001 0.000 0.330 83 M C 1.753 178.013 176.300 -0.067 0.000 1.098 83 M CA -0.207 55.062 55.300 -0.051 0.000 1.172 83 M CB 0.839 33.430 32.600 -0.016 0.000 1.467 83 M HN 0.006 nan 8.290 nan 0.000 0.454 84 A N 2.260 125.051 122.820 -0.049 0.000 1.978 84 A HA -0.097 4.222 4.320 -0.001 0.000 0.220 84 A C 2.113 179.667 177.584 -0.050 0.000 1.170 84 A CA 2.098 54.103 52.037 -0.054 0.000 0.636 84 A CB -0.801 18.176 19.000 -0.039 0.000 0.810 84 A HN 0.970 nan 8.150 nan 0.000 0.448 85 A N -0.646 122.157 122.820 -0.028 0.000 1.929 85 A HA 0.079 4.398 4.320 -0.001 0.000 0.216 85 A C 2.196 179.783 177.584 0.005 0.000 1.176 85 A CA 1.577 53.607 52.037 -0.011 0.000 0.628 85 A CB -0.740 18.264 19.000 0.008 0.000 0.816 85 A HN 0.353 nan 8.150 nan 0.000 0.444 86 V N 0.294 120.205 119.914 -0.005 0.000 2.307 86 V HA -0.270 3.849 4.120 -0.001 0.000 0.245 86 V C 2.418 178.459 176.094 -0.087 0.000 1.045 86 V CA 2.344 64.643 62.300 -0.003 0.000 1.024 86 V CB -0.716 31.011 31.823 -0.159 0.000 0.651 86 V HN 0.540 nan 8.190 nan 0.000 0.449 87 K N -0.235 120.074 120.400 -0.152 0.000 2.057 87 K HA -0.256 4.063 4.320 -0.001 0.000 0.207 87 K C 2.297 178.807 176.600 -0.149 0.000 1.049 87 K CA 1.671 57.853 56.287 -0.174 0.000 0.931 87 K CB -0.221 32.183 32.500 -0.160 0.000 0.714 87 K HN 0.309 nan 8.250 nan 0.000 0.440 88 Q N 0.946 120.680 119.800 -0.110 0.000 2.079 88 Q HA -0.053 4.286 4.340 -0.001 0.000 0.200 88 Q C 1.898 177.855 176.000 -0.070 0.000 0.974 88 Q CA 1.858 57.592 55.803 -0.115 0.000 0.840 88 Q CB -0.312 28.382 28.738 -0.074 0.000 0.898 88 Q HN 0.293 nan 8.270 nan 0.000 0.430 89 A N 0.064 122.881 122.820 -0.004 0.000 1.902 89 A HA -0.152 4.168 4.320 -0.001 0.000 0.217 89 A C 2.025 179.673 177.584 0.107 0.000 1.181 89 A CA 1.553 53.609 52.037 0.031 0.000 0.623 89 A CB -0.836 18.174 19.000 0.015 0.000 0.818 89 A HN 0.450 nan 8.150 nan 0.000 0.443 90 L N -0.329 120.994 121.223 0.167 0.000 2.093 90 L HA -0.075 4.264 4.340 -0.001 0.000 0.208 90 L C 2.485 179.430 176.870 0.126 0.000 1.085 90 L CA 1.708 56.617 54.840 0.116 0.000 0.755 90 L CB -0.498 41.415 42.059 -0.244 0.000 0.904 90 L HN 0.335 nan 8.230 nan 0.000 0.435 91 R N -0.390 120.061 120.500 -0.082 0.000 2.083 91 R HA -0.174 4.165 4.340 -0.001 0.000 0.237 91 R C 2.102 178.333 176.300 -0.116 0.000 1.137 91 R CA 1.983 57.845 56.100 -0.396 0.000 0.951 91 R CB -0.411 29.313 30.300 -0.959 0.000 0.851 91 R HN 0.526 nan 8.270 nan 0.000 0.434 92 E N 0.281 120.465 120.200 -0.028 0.000 2.107 92 E HA -0.105 4.244 4.350 -0.001 0.000 0.191 92 E C 2.047 178.764 176.600 0.194 0.000 0.982 92 E CA 0.884 57.336 56.400 0.088 0.000 0.809 92 E CB -0.069 29.669 29.700 0.063 0.000 0.756 92 E HN 0.351 nan 8.360 nan 0.000 0.459 93 A N 1.495 124.441 122.820 0.211 0.000 1.902 93 A HA -0.099 4.220 4.320 -0.001 0.000 0.217 93 A C 2.440 180.255 177.584 0.384 0.000 1.181 93 A CA 1.694 53.905 52.037 0.291 0.000 0.623 93 A CB -1.091 17.968 19.000 0.099 0.000 0.818 93 A HN 0.350 nan 8.150 nan 0.000 0.443 94 G N -0.382 108.678 108.800 0.434 0.000 2.408 94 G HA2 -0.197 3.763 3.960 -0.001 0.000 0.217 94 G HA3 -0.197 3.763 3.960 -0.001 0.000 0.217 94 G C 1.138 176.364 174.900 0.543 0.000 1.150 94 G CA 1.148 46.611 45.100 0.606 0.000 0.776 94 G HN 0.445 nan 8.290 nan 0.000 0.542 95 D N 0.394 121.033 120.400 0.399 0.000 2.117 95 D HA -0.083 4.556 4.640 -0.001 0.000 0.197 95 D C 2.334 178.806 176.300 0.287 0.000 0.987 95 D CA 1.315 55.505 54.000 0.316 0.000 0.829 95 D CB -0.185 40.767 40.800 0.254 0.000 0.961 95 D HN 0.377 nan 8.370 nan 0.000 0.460 96 E N 0.236 120.614 120.200 0.297 0.000 2.077 96 E HA -0.172 4.177 4.350 -0.001 0.000 0.193 96 E C 1.915 178.705 176.600 0.316 0.000 0.989 96 E CA 0.708 57.266 56.400 0.263 0.000 0.800 96 E CB -0.577 29.284 29.700 0.269 0.000 0.746 96 E HN 0.275 nan 8.360 nan 0.000 0.452 97 F N 1.446 121.579 119.950 0.305 0.000 2.134 97 F HA -0.085 4.441 4.527 -0.002 0.000 0.299 97 F C 1.802 177.835 175.800 0.388 0.000 1.097 97 F CA 1.923 60.156 58.000 0.388 0.000 1.264 97 F CB -0.189 39.041 39.000 0.384 0.000 1.001 97 F HN 0.056 nan 8.300 nan 0.000 0.479 98 E N -0.076 120.280 120.200 0.260 0.000 2.418 98 E HA -0.137 4.212 4.350 -0.001 0.000 0.197 98 E C 1.951 178.565 176.600 0.023 0.000 1.026 98 E CA 0.334 56.803 56.400 0.114 0.000 0.862 98 E CB -0.130 29.739 29.700 0.282 0.000 0.799 98 E HN 0.315 nan 8.360 nan 0.000 0.518 99 L N 0.930 122.174 121.223 0.036 0.000 2.023 99 L HA -0.126 4.213 4.340 -0.001 0.000 0.205 99 L C 2.053 178.856 176.870 -0.111 0.000 1.073 99 L CA 1.764 56.601 54.840 -0.006 0.000 0.745 99 L CB -0.307 41.771 42.059 0.031 0.000 0.900 99 L HN -0.009 nan 8.230 nan 0.000 0.435 100 R N -1.769 118.601 120.500 -0.216 0.000 2.057 100 R HA -0.073 4.266 4.340 -0.001 0.000 0.229 100 R C 0.016 175.958 176.300 -0.597 0.000 1.136 100 R CA 0.904 56.716 56.100 -0.481 0.000 0.952 100 R CB -0.493 29.318 30.300 -0.814 0.000 0.848 100 R HN 0.202 nan 8.270 nan 0.000 0.430 101 Y N 1.763 121.810 120.300 -0.422 0.000 2.595 101 Y HA 0.259 4.808 4.550 -0.001 0.000 0.336 101 Y C 0.540 176.225 175.900 -0.358 0.000 0.996 101 Y CA -0.974 56.847 58.100 -0.464 0.000 1.260 101 Y CB 0.654 38.645 38.460 -0.782 0.000 1.108 101 Y HN 0.068 nan 8.280 nan 0.000 0.509 102 R N 1.019 121.460 120.500 -0.098 0.000 2.609 102 R HA 0.294 4.633 4.340 -0.001 0.000 0.326 102 R C 0.898 177.184 176.300 -0.023 0.000 1.090 102 R CA -0.204 55.869 56.100 -0.045 0.000 1.072 102 R CB 0.189 30.471 30.300 -0.029 0.000 1.330 102 R HN 0.442 nan 8.270 nan 0.000 0.572 103 R N 0.854 121.320 120.500 -0.056 0.000 2.334 103 R HA 0.200 4.539 4.340 -0.001 0.000 0.216 103 R C 0.051 176.360 176.300 0.016 0.000 0.905 103 R CA 0.676 56.761 56.100 -0.026 0.000 1.064 103 R CB 0.198 30.471 30.300 -0.044 0.000 1.046 103 R HN 0.427 nan 8.270 nan 0.000 0.508 104 A N 0.791 123.628 122.820 0.029 0.000 2.704 104 A HA -0.224 4.095 4.320 -0.001 0.000 0.299 104 A C 0.147 177.966 177.584 0.392 0.000 1.507 104 A CA 0.992 53.159 52.037 0.217 0.000 0.776 104 A CB -2.548 16.574 19.000 0.204 0.000 1.027 104 A HN 0.650 nan 8.150 nan 0.000 0.475 105 F N -1.961 118.117 119.950 0.212 0.000 3.019 105 F HA -0.298 4.228 4.527 -0.002 0.000 0.259 105 F C 1.588 177.506 175.800 0.196 0.000 0.976 105 F CA 0.954 59.090 58.000 0.227 0.000 0.876 105 F CB -2.553 36.702 39.000 0.424 0.000 0.784 105 F HN 0.370 nan 8.300 nan 0.000 0.786 106 S N 0.107 115.951 115.700 0.240 0.000 2.392 106 S HA -0.291 4.178 4.470 -0.001 0.000 0.232 106 S C 1.850 176.548 174.600 0.163 0.000 1.041 106 S CA 1.892 60.198 58.200 0.177 0.000 1.026 106 S CB -0.223 63.044 63.200 0.110 0.000 0.845 106 S HN 0.815 nan 8.310 nan 0.000 0.465 107 D N 0.997 121.482 120.400 0.142 0.000 2.183 107 D HA -0.002 4.637 4.640 -0.001 0.000 0.205 107 D C 1.780 178.156 176.300 0.128 0.000 0.962 107 D CA 0.511 54.576 54.000 0.107 0.000 0.849 107 D CB -0.727 40.111 40.800 0.064 0.000 0.978 107 D HN 0.340 nan 8.370 nan 0.000 0.488 108 L N 0.672 122.001 121.223 0.177 0.000 2.046 108 L HA -0.119 4.220 4.340 -0.001 0.000 0.208 108 L C 2.646 179.685 176.870 0.282 0.000 1.077 108 L CA 1.851 56.780 54.840 0.148 0.000 0.747 108 L CB -0.861 41.238 42.059 0.067 0.000 0.896 108 L HN 0.297 nan 8.230 nan 0.000 0.432 109 T N -4.773 110.008 114.554 0.379 0.000 2.867 109 T HA -0.109 4.240 4.350 -0.001 0.000 0.268 109 T C 1.982 176.815 174.700 0.223 0.000 1.057 109 T CA 1.308 63.593 62.100 0.308 0.000 1.136 109 T CB -0.230 68.777 68.868 0.232 0.000 0.874 109 T HN 0.143 nan 8.240 nan 0.000 0.466 110 S N 1.456 117.266 115.700 0.183 0.000 2.368 110 S HA -0.084 4.385 4.470 -0.001 0.000 0.224 110 S C 2.266 176.948 174.600 0.136 0.000 1.029 110 S CA 0.978 59.264 58.200 0.144 0.000 0.988 110 S CB -0.389 62.866 63.200 0.091 0.000 0.838 110 S HN 0.583 nan 8.310 nan 0.000 0.462 111 Q N -0.033 119.838 119.800 0.118 0.000 2.124 111 Q HA -0.079 4.260 4.340 -0.001 0.000 0.202 111 Q C 2.184 178.253 176.000 0.116 0.000 0.977 111 Q CA 1.015 56.868 55.803 0.084 0.000 0.850 111 Q CB -0.207 28.556 28.738 0.042 0.000 0.901 111 Q HN 0.350 nan 8.270 nan 0.000 0.429 112 L N -0.089 121.231 121.223 0.162 0.000 2.049 112 L HA -0.092 4.248 4.340 -0.001 0.000 0.203 112 L C 0.238 177.240 176.870 0.220 0.000 1.074 112 L CA 1.700 56.647 54.840 0.179 0.000 0.749 112 L CB -0.597 41.607 42.059 0.243 0.000 0.907 112 L HN 0.398 nan 8.230 nan 0.000 0.439 113 H N -0.279 118.858 119.070 0.111 0.000 2.631 113 H HA -0.213 4.342 4.556 -0.001 0.000 0.322 113 H C -0.015 175.375 175.328 0.102 0.000 1.035 113 H CA 0.614 56.715 56.048 0.090 0.000 1.070 113 H CB -1.412 28.390 29.762 0.068 0.000 1.622 113 H HN 0.401 nan 8.280 nan 0.000 0.373 114 I N 3.159 123.687 120.570 -0.070 0.000 2.474 114 I HA 0.387 4.556 4.170 -0.001 0.000 0.287 114 I C 0.534 176.554 176.117 -0.161 0.000 1.048 114 I CA 0.749 62.025 61.300 -0.039 0.000 1.383 114 I CB 0.533 38.595 38.000 0.103 0.000 1.412 114 I HN 0.734 nan 8.210 nan 0.000 0.531 115 T N 2.978 117.476 114.554 -0.093 0.000 2.778 115 T HA 0.501 4.851 4.350 -0.001 0.000 0.293 115 T C -2.399 172.283 174.700 -0.029 0.000 1.144 115 T CA -1.357 60.687 62.100 -0.094 0.000 1.010 115 T CB 1.524 70.333 68.868 -0.099 0.000 1.325 115 T HN 0.281 nan 8.240 nan 0.000 0.515 116 P HA 0.177 nan 4.420 nan 0.000 0.234 116 P C 1.289 178.602 177.300 0.022 0.000 1.167 116 P CA 0.560 63.643 63.100 -0.029 0.000 0.763 116 P CB -0.271 31.405 31.700 -0.041 0.000 0.835 117 G N -1.561 107.264 108.800 0.042 0.000 2.887 117 G HA2 -0.030 3.929 3.960 -0.001 0.000 0.211 117 G HA3 -0.030 3.929 3.960 -0.001 0.000 0.211 117 G C 0.420 175.391 174.900 0.118 0.000 1.152 117 G CA 0.115 45.256 45.100 0.069 0.000 0.769 117 G HN 0.159 nan 8.290 nan 0.000 0.541 118 T N 1.958 116.606 114.554 0.157 0.000 2.902 118 T HA 0.457 4.806 4.350 -0.001 0.000 0.301 118 T C 0.516 175.422 174.700 0.343 0.000 1.012 118 T CA 0.223 62.462 62.100 0.233 0.000 1.151 118 T CB 1.360 70.401 68.868 0.289 0.000 0.946 118 T HN 0.333 nan 8.240 nan 0.000 0.542 119 A N 2.737 125.665 122.820 0.180 0.000 2.293 119 A HA 0.467 4.786 4.320 -0.001 0.000 0.302 119 A C 0.939 178.422 177.584 -0.168 0.000 1.119 119 A CA -0.788 51.331 52.037 0.137 0.000 0.823 119 A CB 0.150 19.201 19.000 0.085 0.000 1.097 119 A HN 0.947 nan 8.150 nan 0.000 0.491 120 Y N 1.004 121.102 120.300 -0.338 0.000 2.139 120 Y HA -0.320 4.230 4.550 -0.001 0.000 0.282 120 Y C 2.379 178.041 175.900 -0.396 0.000 1.179 120 Y CA 2.857 60.459 58.100 -0.829 0.000 1.161 120 Y CB -0.031 38.157 38.460 -0.455 0.000 0.970 120 Y HN 0.724 nan 8.280 nan 0.000 0.511 121 Q N -0.536 119.078 119.800 -0.310 0.000 2.226 121 Q HA -0.134 4.205 4.340 -0.001 0.000 0.204 121 Q C 2.246 178.085 176.000 -0.268 0.000 0.975 121 Q CA 1.589 57.235 55.803 -0.262 0.000 0.866 121 Q CB -1.006 27.707 28.738 -0.040 0.000 0.915 121 Q HN 0.472 nan 8.270 nan 0.000 0.440 122 S N 0.875 116.435 115.700 -0.235 0.000 2.371 122 S HA -0.054 4.415 4.470 -0.001 0.000 0.224 122 S C 1.488 175.980 174.600 -0.180 0.000 1.029 122 S CA 0.840 58.952 58.200 -0.147 0.000 0.978 122 S CB -0.398 62.767 63.200 -0.059 0.000 0.833 122 S HN 0.430 nan 8.310 nan 0.000 0.466 123 F N 2.553 122.191 119.950 -0.520 0.000 2.075 123 F HA -0.129 4.397 4.527 -0.001 0.000 0.297 123 F C 2.380 177.935 175.800 -0.408 0.000 1.113 123 F CA 1.971 59.696 58.000 -0.458 0.000 1.218 123 F CB -0.553 37.971 39.000 -0.793 0.000 0.984 123 F HN 0.210 nan 8.300 nan 0.000 0.472 124 E N -0.145 119.744 120.200 -0.517 0.000 2.070 124 E HA -0.328 4.021 4.350 -0.001 0.000 0.197 124 E C 2.209 178.666 176.600 -0.238 0.000 1.004 124 E CA 1.926 58.124 56.400 -0.337 0.000 0.805 124 E CB -0.301 29.194 29.700 -0.341 0.000 0.744 124 E HN 0.640 nan 8.360 nan 0.000 0.451 125 Q N -0.346 119.319 119.800 -0.225 0.000 2.124 125 Q HA -0.140 4.199 4.340 -0.001 0.000 0.202 125 Q C 2.291 178.168 176.000 -0.205 0.000 0.977 125 Q CA 1.581 57.285 55.803 -0.165 0.000 0.850 125 Q CB 0.191 28.857 28.738 -0.120 0.000 0.901 125 Q HN 0.243 nan 8.270 nan 0.000 0.429 126 V N -0.298 119.454 119.914 -0.269 0.000 2.346 126 V HA -0.173 3.946 4.120 -0.001 0.000 0.244 126 V C 2.149 177.949 176.094 -0.491 0.000 1.037 126 V CA 1.148 63.265 62.300 -0.306 0.000 1.029 126 V CB -0.267 31.429 31.823 -0.211 0.000 0.663 126 V HN 0.158 nan 8.190 nan 0.000 0.454 127 V N 0.767 120.281 119.914 -0.667 0.000 2.490 127 V HA -0.286 3.833 4.120 -0.001 0.000 0.250 127 V C 2.081 177.948 176.094 -0.377 0.000 1.061 127 V CA 2.200 64.040 62.300 -0.766 0.000 1.064 127 V CB -1.196 29.921 31.823 -1.176 0.000 0.670 127 V HN 0.637 nan 8.190 nan 0.000 0.461 128 N N 0.013 118.585 118.700 -0.214 0.000 2.192 128 N HA -0.210 4.530 4.740 -0.001 0.000 0.188 128 N C 1.721 177.180 175.510 -0.085 0.000 1.013 128 N CA 1.202 54.226 53.050 -0.043 0.000 0.863 128 N CB -0.098 38.336 38.487 -0.089 0.000 0.990 128 N HN 0.581 nan 8.380 nan 0.000 0.430 129 E N 0.997 121.079 120.200 -0.197 0.000 2.160 129 E HA -0.168 4.181 4.350 -0.001 0.000 0.195 129 E C 1.957 178.394 176.600 -0.272 0.000 0.991 129 E CA 0.717 56.994 56.400 -0.204 0.000 0.810 129 E CB -0.216 29.350 29.700 -0.223 0.000 0.742 129 E HN 0.528 nan 8.360 nan 0.000 0.466 130 L N -0.457 120.502 121.223 -0.441 0.000 2.275 130 L HA -0.081 4.258 4.340 -0.001 0.000 0.215 130 L C 1.118 177.486 176.870 -0.838 0.000 1.119 130 L CA 0.716 55.131 54.840 -0.708 0.000 0.790 130 L CB -0.151 41.274 42.059 -1.056 0.000 0.919 130 L HN 0.015 nan 8.230 nan 0.000 0.443 131 F N -1.596 118.238 119.950 -0.193 0.000 2.855 131 F HA 0.257 4.782 4.527 -0.002 0.000 0.317 131 F C 1.660 177.362 175.800 -0.163 0.000 1.169 131 F CA -0.479 57.407 58.000 -0.190 0.000 1.299 131 F CB -0.100 38.775 39.000 -0.208 0.000 0.962 131 F HN -0.216 nan 8.300 nan 0.000 0.506 132 R N 0.478 120.955 120.500 -0.039 0.000 2.127 132 R HA -0.098 4.242 4.340 -0.001 0.000 0.238 132 R C 0.572 176.851 176.300 -0.034 0.000 1.134 132 R CA 1.199 57.272 56.100 -0.044 0.000 0.975 132 R CB -0.271 29.990 30.300 -0.064 0.000 0.865 132 R HN 0.284 nan 8.270 nan 0.000 0.447 133 D N -0.311 120.065 120.400 -0.039 0.000 2.388 133 D HA 0.222 4.861 4.640 -0.001 0.000 0.221 133 D C 0.594 176.872 176.300 -0.037 0.000 1.133 133 D CA 0.529 54.508 54.000 -0.035 0.000 0.831 133 D CB 0.560 41.338 40.800 -0.036 0.000 0.962 133 D HN 0.264 nan 8.370 nan 0.000 0.502 134 G N -0.031 108.753 108.800 -0.027 0.000 2.710 134 G HA2 -0.204 3.755 3.960 -0.001 0.000 0.668 134 G HA3 -0.204 3.755 3.960 -0.001 0.000 0.668 134 G C -0.400 174.435 174.900 -0.108 0.000 1.320 134 G CA -0.745 44.311 45.100 -0.073 0.000 0.860 134 G HN 0.078 nan 8.290 nan 0.000 0.538 135 V N 1.702 121.385 119.914 -0.385 0.000 2.686 135 V HA 0.723 4.842 4.120 -0.001 0.000 0.295 135 V C 0.442 175.846 176.094 -1.150 0.000 1.057 135 V CA 0.257 62.126 62.300 -0.719 0.000 1.012 135 V CB 1.443 32.526 31.823 -1.235 0.000 1.006 135 V HN 1.531 nan 8.190 nan 0.000 0.477 136 N N 1.192 119.326 118.700 -0.942 0.000 2.708 136 N HA 0.249 4.988 4.740 -0.001 0.000 0.257 136 N C -0.191 175.036 175.510 -0.472 0.000 1.373 136 N CA -1.032 51.529 53.050 -0.814 0.000 0.843 136 N CB 0.625 38.981 38.487 -0.219 0.000 1.503 136 N HN 0.448 nan 8.380 nan 0.000 0.504 137 W N 0.079 121.415 121.300 0.061 0.000 2.335 137 W HA 0.042 4.702 4.660 -0.001 0.000 0.311 137 W C 2.275 178.977 176.519 0.305 0.000 1.213 137 W CA 1.242 58.788 57.345 0.335 0.000 1.274 137 W CB -0.394 29.462 29.460 0.661 0.000 1.148 137 W HN 0.804 nan 8.180 nan 0.000 0.498 138 G N 0.351 109.456 108.800 0.509 0.000 2.422 138 G HA2 -0.244 3.715 3.960 -0.001 0.000 0.218 138 G HA3 -0.244 3.715 3.960 -0.001 0.000 0.218 138 G C 1.460 176.429 174.900 0.114 0.000 1.146 138 G CA 0.912 46.228 45.100 0.360 0.000 0.769 138 G HN 0.210 nan 8.290 nan 0.000 0.547 139 R N -0.285 120.228 120.500 0.022 0.000 2.115 139 R HA 0.144 4.484 4.340 -0.001 0.000 0.230 139 R C 2.494 178.790 176.300 -0.007 0.000 1.111 139 R CA 0.725 56.730 56.100 -0.159 0.000 0.976 139 R CB -0.290 29.833 30.300 -0.295 0.000 0.870 139 R HN 0.373 nan 8.270 nan 0.000 0.445 140 I N 0.116 120.811 120.570 0.209 0.000 2.315 140 I HA -0.232 3.937 4.170 -0.001 0.000 0.248 140 I C 2.046 178.416 176.117 0.422 0.000 1.117 140 I CA 0.971 62.492 61.300 0.368 0.000 1.404 140 I CB -0.072 38.122 38.000 0.324 0.000 1.071 140 I HN -0.027 nan 8.210 nan 0.000 0.419 141 V N 0.940 120.995 119.914 0.235 0.000 2.358 141 V HA -0.268 3.851 4.120 -0.001 0.000 0.246 141 V C 2.712 178.697 176.094 -0.183 0.000 1.047 141 V CA 1.899 64.248 62.300 0.083 0.000 1.035 141 V CB -0.961 30.902 31.823 0.067 0.000 0.658 141 V HN 0.485 nan 8.190 nan 0.000 0.452 142 A N -0.122 122.443 122.820 -0.425 0.000 1.940 142 A HA -0.259 4.060 4.320 -0.001 0.000 0.219 142 A C 2.103 179.552 177.584 -0.225 0.000 1.176 142 A CA 2.118 53.804 52.037 -0.585 0.000 0.631 142 A CB -0.721 18.022 19.000 -0.429 0.000 0.814 142 A HN 0.591 nan 8.150 nan 0.000 0.446 143 F N -0.297 119.499 119.950 -0.256 0.000 2.075 143 F HA -0.162 4.364 4.527 -0.002 0.000 0.297 143 F C 1.884 177.563 175.800 -0.201 0.000 1.113 143 F CA 1.837 59.706 58.000 -0.217 0.000 1.218 143 F CB -0.566 38.410 39.000 -0.040 0.000 0.984 143 F HN 0.184 nan 8.300 nan 0.000 0.472 144 F N 0.375 120.060 119.950 -0.441 0.000 2.126 144 F HA -0.196 4.330 4.527 -0.001 0.000 0.299 144 F C 3.081 178.530 175.800 -0.586 0.000 1.096 144 F CA 1.860 59.368 58.000 -0.819 0.000 1.255 144 F CB -1.277 37.004 39.000 -1.199 0.000 0.997 144 F HN 0.135 nan 8.300 nan 0.000 0.479 145 S N -0.344 115.317 115.700 -0.064 0.000 2.382 145 S HA -0.249 4.220 4.470 -0.001 0.000 0.228 145 S C 2.064 176.828 174.600 0.273 0.000 1.027 145 S CA 1.233 59.660 58.200 0.378 0.000 0.991 145 S CB -0.703 62.842 63.200 0.576 0.000 0.823 145 S HN 0.352 nan 8.310 nan 0.000 0.469 146 F N 2.231 121.954 119.950 -0.378 0.000 2.102 146 F HA 0.110 4.636 4.527 -0.001 0.000 0.298 146 F C 2.249 177.889 175.800 -0.267 0.000 1.105 146 F CA 1.556 59.106 58.000 -0.751 0.000 1.239 146 F CB -1.149 37.128 39.000 -1.205 0.000 0.991 146 F HN 0.241 nan 8.300 nan 0.000 0.474 147 G N -0.231 108.324 108.800 -0.408 0.000 2.440 147 G HA2 -0.236 3.724 3.960 -0.001 0.000 0.218 147 G HA3 -0.236 3.724 3.960 -0.001 0.000 0.218 147 G C 1.957 176.788 174.900 -0.114 0.000 1.154 147 G CA 0.764 45.677 45.100 -0.312 0.000 0.767 147 G HN 0.656 nan 8.290 nan 0.000 0.552 148 G N 1.177 110.042 108.800 0.109 0.000 2.446 148 G HA2 -0.012 3.948 3.960 -0.001 0.000 0.217 148 G HA3 -0.012 3.948 3.960 -0.001 0.000 0.217 148 G C 2.079 177.030 174.900 0.085 0.000 1.168 148 G CA 1.661 46.895 45.100 0.223 0.000 0.771 148 G HN 0.682 nan 8.290 nan 0.000 0.551 149 A N 0.440 123.306 122.820 0.076 0.000 1.908 149 A HA 0.065 4.384 4.320 -0.001 0.000 0.218 149 A C 2.457 179.995 177.584 -0.076 0.000 1.181 149 A CA 1.346 53.421 52.037 0.064 0.000 0.627 149 A CB -0.458 18.667 19.000 0.208 0.000 0.818 149 A HN 0.360 nan 8.150 nan 0.000 0.445 150 L N -0.837 120.240 121.223 -0.244 0.000 2.017 150 L HA -0.267 4.073 4.340 -0.001 0.000 0.208 150 L C 2.793 179.572 176.870 -0.152 0.000 1.073 150 L CA 1.606 56.303 54.840 -0.239 0.000 0.745 150 L CB -0.598 41.254 42.059 -0.346 0.000 0.894 150 L HN 0.527 nan 8.230 nan 0.000 0.432 151 C N -1.112 118.109 119.300 -0.132 0.000 2.413 151 C HA -0.149 4.310 4.460 -0.001 0.000 0.276 151 C C 2.804 177.667 174.990 -0.211 0.000 1.248 151 C CA 0.527 59.464 59.018 -0.135 0.000 1.742 151 C CB -0.557 27.152 27.740 -0.053 0.000 2.017 151 C HN 0.361 nan 8.230 nan 0.000 0.481 152 V N 0.650 120.436 119.914 -0.213 0.000 2.343 152 V HA -0.231 3.888 4.120 -0.001 0.000 0.247 152 V C 2.403 178.337 176.094 -0.267 0.000 1.051 152 V CA 1.987 64.066 62.300 -0.368 0.000 1.036 152 V CB -0.699 31.008 31.823 -0.193 0.000 0.654 152 V HN 0.603 nan 8.190 nan 0.000 0.451 153 E N 0.002 120.125 120.200 -0.128 0.000 2.085 153 E HA -0.192 4.157 4.350 -0.001 0.000 0.194 153 E C 2.427 178.974 176.600 -0.089 0.000 0.994 153 E CA 1.633 57.992 56.400 -0.068 0.000 0.801 153 E CB -0.213 29.472 29.700 -0.025 0.000 0.743 153 E HN 0.539 nan 8.360 nan 0.000 0.453 154 S N 0.458 116.084 115.700 -0.124 0.000 2.368 154 S HA -0.124 4.345 4.470 -0.001 0.000 0.225 154 S C 2.200 176.719 174.600 -0.134 0.000 1.030 154 S CA 0.867 58.991 58.200 -0.126 0.000 0.999 154 S CB -0.112 62.995 63.200 -0.154 0.000 0.844 154 S HN 0.064 nan 8.310 nan 0.000 0.459 155 V N 2.269 122.066 119.914 -0.195 0.000 2.427 155 V HA -0.146 3.973 4.120 -0.001 0.000 0.248 155 V C 1.984 178.037 176.094 -0.068 0.000 1.051 155 V CA 1.630 63.828 62.300 -0.171 0.000 1.048 155 V CB -0.652 30.986 31.823 -0.309 0.000 0.666 155 V HN 0.362 nan 8.190 nan 0.000 0.456 156 D N 0.258 120.620 120.400 -0.064 0.000 2.178 156 D HA -0.123 4.516 4.640 -0.001 0.000 0.201 156 D C 1.980 178.289 176.300 0.015 0.000 0.980 156 D CA 1.112 55.130 54.000 0.029 0.000 0.842 156 D CB -0.154 40.670 40.800 0.041 0.000 0.948 156 D HN 0.415 nan 8.370 nan 0.000 0.472 157 K N 0.691 121.083 120.400 -0.014 0.000 2.476 157 K HA 0.016 4.335 4.320 -0.001 0.000 0.196 157 K C -0.141 176.446 176.600 -0.022 0.000 1.025 157 K CA -0.010 56.271 56.287 -0.011 0.000 1.138 157 K CB 0.613 33.102 32.500 -0.017 0.000 0.860 157 K HN -0.098 nan 8.250 nan 0.000 0.515 158 E N -0.030 120.154 120.200 -0.026 0.000 2.513 158 E HA -0.211 4.138 4.350 -0.001 0.000 0.257 158 E C -0.431 176.136 176.600 -0.054 0.000 1.098 158 E CA 0.969 57.349 56.400 -0.033 0.000 0.752 158 E CB -1.458 28.229 29.700 -0.021 0.000 1.324 158 E HN 0.425 nan 8.360 nan 0.000 0.403 159 M N -0.109 119.447 119.600 -0.074 0.000 3.080 159 M HA 0.128 4.607 4.480 -0.001 0.000 0.288 159 M C 1.313 177.538 176.300 -0.126 0.000 1.224 159 M CA -0.137 55.107 55.300 -0.094 0.000 0.787 159 M CB 0.612 33.155 32.600 -0.095 0.000 1.368 159 M HN -0.067 nan 8.290 nan 0.000 0.511 160 Q N 0.112 119.837 119.800 -0.125 0.000 2.297 160 Q HA -0.144 4.195 4.340 -0.001 0.000 0.208 160 Q C 2.092 177.979 176.000 -0.189 0.000 0.981 160 Q CA 1.228 56.936 55.803 -0.160 0.000 0.876 160 Q CB 0.044 28.698 28.738 -0.140 0.000 0.921 160 Q HN 0.573 nan 8.270 nan 0.000 0.446 161 V N 0.850 120.667 119.914 -0.161 0.000 2.568 161 V HA -0.219 3.900 4.120 -0.001 0.000 0.253 161 V C 1.744 177.711 176.094 -0.211 0.000 1.072 161 V CA 1.458 63.658 62.300 -0.167 0.000 1.084 161 V CB -0.168 31.577 31.823 -0.129 0.000 0.676 161 V HN 0.346 nan 8.190 nan 0.000 0.469 162 L N -0.146 120.942 121.223 -0.226 0.000 2.492 162 L HA 0.027 4.367 4.340 -0.001 0.000 0.223 162 L C 2.478 179.158 176.870 -0.316 0.000 1.132 162 L CA 0.995 55.662 54.840 -0.290 0.000 0.850 162 L CB -0.462 41.439 42.059 -0.263 0.000 0.966 162 L HN 0.428 nan 8.230 nan 0.000 0.454 163 V N -1.605 118.131 119.914 -0.297 0.000 2.490 163 V HA -0.207 3.912 4.120 -0.001 0.000 0.250 163 V C 2.479 178.410 176.094 -0.273 0.000 1.061 163 V CA 2.178 64.295 62.300 -0.305 0.000 1.064 163 V CB -0.397 31.191 31.823 -0.393 0.000 0.670 163 V HN 0.571 nan 8.190 nan 0.000 0.461 164 S N -0.083 115.439 115.700 -0.297 0.000 2.436 164 S HA -0.094 4.376 4.470 -0.001 0.000 0.228 164 S C 2.171 176.667 174.600 -0.173 0.000 1.014 164 S CA 1.056 59.180 58.200 -0.127 0.000 0.950 164 S CB -0.572 62.557 63.200 -0.118 0.000 0.784 164 S HN 0.697 nan 8.310 nan 0.000 0.504 165 R N 1.074 121.357 120.500 -0.360 0.000 2.062 165 R HA 0.146 4.485 4.340 -0.001 0.000 0.229 165 R C 2.202 178.002 176.300 -0.834 0.000 1.128 165 R CA 1.438 57.146 56.100 -0.652 0.000 0.960 165 R CB -0.464 29.330 30.300 -0.844 0.000 0.855 165 R HN 0.454 nan 8.270 nan 0.000 0.432 166 I N 0.881 121.079 120.570 -0.621 0.000 2.208 166 I HA -0.294 3.875 4.170 -0.001 0.000 0.245 166 I C 2.517 178.544 176.117 -0.149 0.000 1.097 166 I CA 1.425 62.491 61.300 -0.389 0.000 1.363 166 I CB -0.343 37.523 38.000 -0.222 0.000 1.051 166 I HN 0.308 nan 8.210 nan 0.000 0.413 167 A N 0.559 123.366 122.820 -0.022 0.000 1.902 167 A HA -0.155 4.164 4.320 -0.001 0.000 0.217 167 A C 2.531 180.163 177.584 0.080 0.000 1.181 167 A CA 1.856 53.954 52.037 0.102 0.000 0.623 167 A CB -0.797 18.369 19.000 0.275 0.000 0.818 167 A HN 0.438 nan 8.150 nan 0.000 0.443 168 A N -1.259 121.575 122.820 0.022 0.000 1.873 168 A HA -0.096 4.223 4.320 -0.001 0.000 0.215 168 A C 1.964 179.673 177.584 0.209 0.000 1.186 168 A CA 1.421 53.501 52.037 0.071 0.000 0.616 168 A CB -0.810 18.189 19.000 -0.000 0.000 0.823 168 A HN 0.690 nan 8.150 nan 0.000 0.442 169 W N -0.108 121.159 121.300 -0.055 0.000 2.333 169 W HA -0.159 4.501 4.660 -0.000 0.000 0.316 169 W C 2.519 179.165 176.519 0.212 0.000 1.215 169 W CA 1.253 58.593 57.345 -0.009 0.000 1.278 169 W CB -1.263 27.891 29.460 -0.509 0.000 1.154 169 W HN 0.296 nan 8.180 nan 0.000 0.486 170 M N -0.211 119.607 119.600 0.363 0.000 2.108 170 M HA -0.185 4.294 4.480 -0.001 0.000 0.261 170 M C 2.285 178.900 176.300 0.526 0.000 1.066 170 M CA 2.151 57.772 55.300 0.536 0.000 1.107 170 M CB -0.836 31.857 32.600 0.154 0.000 1.356 170 M HN -0.035 nan 8.290 nan 0.000 0.406 171 A N -0.383 122.625 122.820 0.314 0.000 1.933 171 A HA -0.137 4.182 4.320 -0.001 0.000 0.218 171 A C 2.178 179.886 177.584 0.207 0.000 1.175 171 A CA 2.137 54.315 52.037 0.235 0.000 0.628 171 A CB -1.044 18.046 19.000 0.149 0.000 0.814 171 A HN 0.450 nan 8.150 nan 0.000 0.444 172 T N -1.894 112.783 114.554 0.204 0.000 2.821 172 T HA -0.110 4.239 4.350 -0.001 0.000 0.267 172 T C 1.772 176.561 174.700 0.149 0.000 1.046 172 T CA 1.523 63.669 62.100 0.076 0.000 1.139 172 T CB -0.362 68.426 68.868 -0.134 0.000 0.871 172 T HN 0.555 nan 8.240 nan 0.000 0.454 173 Y N 1.262 121.744 120.300 0.304 0.000 2.200 173 Y HA 0.019 4.568 4.550 -0.002 0.000 0.290 173 Y C 2.126 178.048 175.900 0.036 0.000 1.137 173 Y CA 0.951 59.248 58.100 0.328 0.000 1.163 173 Y CB -0.313 38.483 38.460 0.561 0.000 0.988 173 Y HN 0.095 nan 8.280 nan 0.000 0.518 174 L N 0.010 121.328 121.223 0.158 0.000 1.994 174 L HA -0.282 4.057 4.340 -0.001 0.000 0.208 174 L C 1.893 178.744 176.870 -0.033 0.000 1.071 174 L CA 1.762 56.592 54.840 -0.017 0.000 0.745 174 L CB -0.515 41.645 42.059 0.168 0.000 0.892 174 L HN 0.304 nan 8.230 nan 0.000 0.431 175 N N -0.046 118.664 118.700 0.017 0.000 2.166 175 N HA -0.209 4.530 4.740 -0.001 0.000 0.186 175 N C 1.404 176.845 175.510 -0.114 0.000 1.019 175 N CA 1.587 54.628 53.050 -0.015 0.000 0.856 175 N CB -0.313 38.180 38.487 0.011 0.000 0.993 175 N HN 0.443 nan 8.380 nan 0.000 0.426 176 D N -0.353 119.924 120.400 -0.206 0.000 2.106 176 D HA -0.047 4.592 4.640 -0.001 0.000 0.203 176 D C 1.434 177.446 176.300 -0.480 0.000 0.977 176 D CA 1.411 55.187 54.000 -0.373 0.000 0.844 176 D CB -0.082 40.417 40.800 -0.502 0.000 1.002 176 D HN 0.349 nan 8.370 nan 0.000 0.461 177 H N -1.335 117.463 119.070 -0.454 0.000 2.553 177 H HA 0.331 4.886 4.556 -0.001 0.000 0.276 177 H C 1.640 176.668 175.328 -0.499 0.000 0.979 177 H CA 0.336 56.053 56.048 -0.551 0.000 1.268 177 H CB 0.764 29.958 29.762 -0.947 0.000 1.450 177 H HN 0.080 nan 8.280 nan 0.000 0.527 178 L N -0.209 120.811 121.223 -0.338 0.000 2.425 178 L HA 0.050 4.389 4.340 -0.001 0.000 0.215 178 L C 1.997 178.771 176.870 -0.161 0.000 1.065 178 L CA 0.234 54.879 54.840 -0.325 0.000 0.842 178 L CB 0.127 41.943 42.059 -0.405 0.000 1.033 178 L HN 0.135 nan 8.230 nan 0.000 0.474 179 E N 0.883 121.014 120.200 -0.114 0.000 2.118 179 E HA -0.177 4.172 4.350 -0.001 0.000 0.195 179 E C -0.369 176.178 176.600 -0.088 0.000 0.992 179 E CA 1.433 57.791 56.400 -0.071 0.000 0.804 179 E CB -1.193 28.497 29.700 -0.016 0.000 0.741 179 E HN 0.359 nan 8.360 nan 0.000 0.458 180 P HA -0.176 nan 4.420 nan 0.000 0.216 180 P C 1.179 178.432 177.300 -0.078 0.000 1.153 180 P CA 1.294 64.347 63.100 -0.079 0.000 0.858 180 P CB -0.272 31.383 31.700 -0.076 0.000 0.789 181 W N -0.170 120.983 121.300 -0.244 0.000 2.418 181 W HA -0.041 4.618 4.660 -0.001 0.000 0.292 181 W C 1.938 178.258 176.519 -0.332 0.000 1.213 181 W CA 0.979 58.156 57.345 -0.280 0.000 1.283 181 W CB -0.552 28.706 29.460 -0.336 0.000 1.119 181 W HN -0.206 nan 8.180 nan 0.000 0.542 182 I N 0.492 120.952 120.570 -0.183 0.000 2.179 182 I HA -0.350 3.819 4.170 -0.001 0.000 0.242 182 I C 2.537 178.463 176.117 -0.319 0.000 1.088 182 I CA 1.194 62.285 61.300 -0.348 0.000 1.357 182 I CB -0.707 37.063 38.000 -0.384 0.000 1.051 182 I HN -0.012 nan 8.210 nan 0.000 0.409 183 Q N 0.338 120.004 119.800 -0.223 0.000 2.124 183 Q HA -0.250 4.090 4.340 -0.001 0.000 0.202 183 Q C 2.009 177.889 176.000 -0.200 0.000 0.977 183 Q CA 1.452 57.161 55.803 -0.157 0.000 0.850 183 Q CB -0.374 28.303 28.738 -0.101 0.000 0.901 183 Q HN 0.461 nan 8.270 nan 0.000 0.429 184 E N 0.785 120.807 120.200 -0.297 0.000 2.274 184 E HA -0.089 4.260 4.350 -0.001 0.000 0.194 184 E C 0.185 176.542 176.600 -0.405 0.000 0.996 184 E CA 0.764 56.971 56.400 -0.322 0.000 0.840 184 E CB 0.023 29.515 29.700 -0.347 0.000 0.772 184 E HN 0.268 nan 8.360 nan 0.000 0.491 185 N N -0.935 117.422 118.700 -0.572 0.000 2.321 185 N HA 0.298 5.037 4.740 -0.001 0.000 0.242 185 N C 0.116 175.543 175.510 -0.138 0.000 1.141 185 N CA 0.451 53.190 53.050 -0.518 0.000 0.864 185 N CB 1.372 39.154 38.487 -1.175 0.000 1.100 185 N HN 0.223 nan 8.380 nan 0.000 0.510 186 G N -0.781 107.967 108.800 -0.087 0.000 2.194 186 G HA2 -0.075 3.884 3.960 -0.001 0.000 0.236 186 G HA3 -0.075 3.884 3.960 -0.001 0.000 0.236 186 G C 0.585 175.524 174.900 0.064 0.000 0.987 186 G CA -0.064 45.048 45.100 0.020 0.000 0.635 186 G HN 0.804 nan 8.290 nan 0.000 0.520 187 G N -1.557 107.272 108.800 0.049 0.000 2.782 187 G HA2 -0.120 3.839 3.960 -0.001 0.000 0.228 187 G HA3 -0.120 3.839 3.960 -0.001 0.000 0.228 187 G C 0.583 175.569 174.900 0.143 0.000 1.372 187 G CA 0.454 45.580 45.100 0.043 0.000 0.862 187 G HN 1.032 nan 8.290 nan 0.000 0.547 188 W N -0.292 121.144 121.300 0.227 0.000 2.468 188 W HA 0.065 4.724 4.660 -0.001 0.000 0.262 188 W C 2.193 178.808 176.519 0.160 0.000 1.241 188 W CA 0.813 58.282 57.345 0.207 0.000 1.232 188 W CB 0.043 29.581 29.460 0.130 0.000 1.124 188 W HN 0.568 nan 8.180 nan 0.000 0.597 189 D N -0.651 119.925 120.400 0.294 0.000 2.117 189 D HA -0.171 4.469 4.640 -0.001 0.000 0.198 189 D C 2.382 178.743 176.300 0.102 0.000 0.982 189 D CA 2.266 56.370 54.000 0.173 0.000 0.828 189 D CB -0.806 40.065 40.800 0.118 0.000 0.967 189 D HN 0.197 nan 8.370 nan 0.000 0.464 190 T N -1.526 113.079 114.554 0.085 0.000 2.951 190 T HA -0.132 4.217 4.350 -0.001 0.000 0.268 190 T C 1.976 176.555 174.700 -0.201 0.000 1.073 190 T CA 0.351 62.450 62.100 -0.002 0.000 1.134 190 T CB -0.572 68.350 68.868 0.091 0.000 0.884 190 T HN 0.050 nan 8.240 nan 0.000 0.479 191 F N 2.379 122.043 119.950 -0.477 0.000 2.069 191 F HA -0.024 4.502 4.527 -0.002 0.000 0.298 191 F C 2.203 177.906 175.800 -0.163 0.000 1.113 191 F CA 1.230 58.813 58.000 -0.695 0.000 1.214 191 F CB -0.657 38.081 39.000 -0.437 0.000 0.978 191 F HN 0.032 nan 8.300 nan 0.000 0.474 192 V N 1.150 121.043 119.914 -0.034 0.000 2.407 192 V HA -0.292 3.827 4.120 -0.001 0.000 0.248 192 V C 2.484 178.503 176.094 -0.125 0.000 1.055 192 V CA 2.155 64.404 62.300 -0.084 0.000 1.049 192 V CB -0.893 30.967 31.823 0.061 0.000 0.662 192 V HN 0.527 nan 8.190 nan 0.000 0.455 193 E N 0.029 120.173 120.200 -0.094 0.000 2.085 193 E HA -0.274 4.075 4.350 -0.001 0.000 0.194 193 E C 2.188 178.705 176.600 -0.139 0.000 0.994 193 E CA 1.706 58.055 56.400 -0.086 0.000 0.801 193 E CB -0.120 29.547 29.700 -0.054 0.000 0.743 193 E HN 0.478 nan 8.360 nan 0.000 0.453 194 L N -0.366 120.725 121.223 -0.220 0.000 2.095 194 L HA 0.027 4.366 4.340 -0.001 0.000 0.204 194 L C 0.898 177.538 176.870 -0.384 0.000 1.080 194 L CA 1.276 55.938 54.840 -0.296 0.000 0.759 194 L CB -0.210 41.622 42.059 -0.379 0.000 0.914 194 L HN 0.130 nan 8.230 nan 0.000 0.439 195 Y N -1.574 118.423 120.300 -0.504 0.000 3.052 195 Y HA 0.650 5.199 4.550 -0.002 0.000 0.361 195 Y C 0.932 176.649 175.900 -0.304 0.000 1.255 195 Y CA -0.017 57.808 58.100 -0.459 0.000 1.111 195 Y CB 0.010 37.972 38.460 -0.830 0.000 1.361 195 Y HN -0.018 nan 8.280 nan 0.000 0.810 196 G N 0.000 108.811 108.800 0.018 0.000 5.446 196 G HA2 0.000 3.959 3.960 -0.001 0.000 0.244 196 G HA3 0.000 3.959 3.960 -0.001 0.000 0.244 196 G CA 0.000 45.100 45.100 -0.000 0.000 0.502 196 G HN 0.000 nan 8.290 nan 0.000 0.925