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 2zez_1_C DATA FIRST_RESID 1 DATA SEQUENCE VSNLIVNGTA ENGMDGWPDW GYPVSAVPEA AYGGTKGFKL SGGKQAGMGQ DATA SEQUENCE KVALKPNTTY ILGAWGKFTA KPGTYCDVIV QYHLKDANNT YVQNILRFTE DATA SEQUENCE TDWTYKQVVF TTPDAFGSDP EFVLWKDDAS NADFYADNIT LVE 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 V HA 0.000 nan 4.120 nan 0.000 0.244 1 V C 0.000 176.110 176.094 0.026 0.000 1.182 1 V CA 0.000 62.312 62.300 0.020 0.000 1.235 1 V CB 0.000 31.839 31.823 0.027 0.000 1.184 2 S N 3.901 119.619 115.700 0.029 0.000 2.452 2 S HA 0.464 4.933 4.470 -0.003 0.000 0.284 2 S C 0.119 174.743 174.600 0.040 0.000 1.171 2 S CA -0.256 57.962 58.200 0.030 0.000 1.064 2 S CB 1.038 64.254 63.200 0.026 0.000 0.967 2 S HN 0.889 nan 8.310 nan 0.000 0.484 3 N N 2.296 121.014 118.700 0.031 0.000 2.475 3 N HA 0.120 4.858 4.740 -0.003 0.000 0.267 3 N C 0.489 175.999 175.510 0.000 0.000 1.169 3 N CA -0.328 52.737 53.050 0.026 0.000 0.947 3 N CB 0.620 39.120 38.487 0.021 0.000 1.061 3 N HN 0.383 nan 8.380 nan 0.000 0.466 4 L N 4.088 125.311 121.223 -0.001 0.000 2.313 4 L HA 0.159 4.497 4.340 -0.003 0.000 0.214 4 L C 0.601 177.406 176.870 -0.108 0.000 1.119 4 L CA 0.596 55.413 54.840 -0.038 0.000 0.809 4 L CB -0.183 41.855 42.059 -0.035 0.000 0.933 4 L HN 0.591 nan 8.230 nan 0.000 0.449 5 I N 0.275 120.762 120.570 -0.138 0.000 2.416 5 I HA 0.071 4.239 4.170 -0.003 0.000 0.288 5 I C 0.069 176.057 176.117 -0.215 0.000 1.051 5 I CA -0.190 60.957 61.300 -0.255 0.000 1.375 5 I CB 0.853 38.686 38.000 -0.278 0.000 1.407 5 I HN -0.329 nan 8.210 nan 0.000 0.516 6 V N 7.317 127.029 119.914 -0.338 0.000 2.488 6 V HA 0.106 4.224 4.120 -0.003 0.000 0.277 6 V C 0.856 176.817 176.094 -0.221 0.000 1.046 6 V CA -0.238 61.904 62.300 -0.263 0.000 0.986 6 V CB 0.487 32.129 31.823 -0.302 0.000 0.989 6 V HN 0.989 nan 8.190 nan 0.000 0.475 7 N N 4.129 122.827 118.700 -0.004 0.000 2.727 7 N HA -0.165 4.573 4.740 -0.003 0.000 0.251 7 N C 1.129 176.930 175.510 0.484 0.000 1.040 7 N CA 0.891 54.062 53.050 0.203 0.000 0.712 7 N CB -0.917 37.717 38.487 0.244 0.000 0.912 7 N HN 0.926 nan 8.380 nan 0.000 0.545 8 G N -1.127 107.871 108.800 0.331 0.000 2.776 8 G HA2 -0.085 3.873 3.960 -0.003 0.000 0.209 8 G HA3 -0.085 3.873 3.960 -0.003 0.000 0.209 8 G C 1.189 176.351 174.900 0.438 0.000 1.145 8 G CA 1.052 46.417 45.100 0.443 0.000 0.791 8 G HN 0.701 nan 8.290 nan 0.000 0.530 9 T N -3.779 110.939 114.554 0.274 0.000 3.054 9 T HA 0.503 4.851 4.350 -0.003 0.000 0.255 9 T C 1.685 176.311 174.700 -0.124 0.000 1.035 9 T CA 0.914 63.069 62.100 0.092 0.000 0.941 9 T CB 0.322 69.222 68.868 0.053 0.000 1.026 9 T HN 1.189 nan 8.240 nan 0.000 0.533 10 A N 1.246 123.956 122.820 -0.184 0.000 3.132 10 A HA -0.241 4.078 4.320 -0.003 0.000 0.266 10 A C 1.490 178.962 177.584 -0.186 0.000 1.216 10 A CA 1.370 53.106 52.037 -0.502 0.000 0.985 10 A CB -2.129 16.135 19.000 -1.227 0.000 1.102 10 A HN 0.499 nan 8.150 nan 0.000 0.833 11 E N 0.234 120.395 120.200 -0.066 0.000 2.338 11 E HA -0.056 4.292 4.350 -0.003 0.000 0.197 11 E C 0.730 177.325 176.600 -0.009 0.000 1.007 11 E CA 0.770 57.143 56.400 -0.046 0.000 0.849 11 E CB -0.240 29.445 29.700 -0.024 0.000 0.774 11 E HN 0.815 nan 8.360 nan 0.000 0.506 12 N N 0.583 119.306 118.700 0.039 0.000 2.453 12 N HA 0.131 4.869 4.740 -0.003 0.000 0.270 12 N C 0.767 176.330 175.510 0.088 0.000 1.195 12 N CA 0.562 53.648 53.050 0.059 0.000 0.902 12 N CB 1.142 39.672 38.487 0.071 0.000 1.186 12 N HN 0.098 nan 8.380 nan 0.000 0.510 13 G N 1.815 110.644 108.800 0.049 0.000 2.611 13 G HA2 -0.331 3.627 3.960 -0.003 0.000 0.301 13 G HA3 -0.331 3.627 3.960 -0.003 0.000 0.301 13 G C 0.690 175.712 174.900 0.204 0.000 1.233 13 G CA 0.154 45.293 45.100 0.066 0.000 0.993 13 G HN 0.272 nan 8.290 nan 0.000 0.553 14 M N 1.819 121.556 119.600 0.228 0.000 2.494 14 M HA 0.225 4.703 4.480 -0.003 0.000 0.232 14 M C 0.229 176.766 176.300 0.396 0.000 1.137 14 M CA -0.282 55.226 55.300 0.346 0.000 1.012 14 M CB -0.967 31.761 32.600 0.214 0.000 1.567 14 M HN 0.366 nan 8.290 nan 0.000 0.486 15 D N 1.237 121.805 120.400 0.280 0.000 2.472 15 D HA 0.307 4.945 4.640 -0.003 0.000 0.237 15 D C 1.493 177.881 176.300 0.147 0.000 1.141 15 D CA 1.485 55.593 54.000 0.180 0.000 0.875 15 D CB 0.496 41.362 40.800 0.109 0.000 1.192 15 D HN 0.526 nan 8.370 nan 0.000 0.450 16 G N 1.006 109.807 108.800 0.001 0.000 2.176 16 G HA2 -0.267 3.691 3.960 -0.003 0.000 0.253 16 G HA3 -0.267 3.691 3.960 -0.003 0.000 0.253 16 G C -0.301 174.339 174.900 -0.434 0.000 0.979 16 G CA -0.170 44.795 45.100 -0.225 0.000 0.641 16 G HN 0.442 nan 8.290 nan 0.000 0.530 17 W N 1.340 122.620 121.300 -0.033 0.000 2.411 17 W HA 0.606 5.264 4.660 -0.004 0.000 0.317 17 W C -2.163 174.293 176.519 -0.106 0.000 1.030 17 W CA -2.330 54.950 57.345 -0.108 0.000 1.239 17 W CB 1.344 30.721 29.460 -0.138 0.000 1.304 17 W HN -0.035 nan 8.180 nan 0.000 0.437 18 P HA -0.017 nan 4.420 nan 0.000 0.271 18 P C -0.291 177.021 177.300 0.019 0.000 1.216 18 P CA -0.091 63.041 63.100 0.053 0.000 0.771 18 P CB 0.789 32.555 31.700 0.109 0.000 0.864 19 D N 2.340 122.817 120.400 0.127 0.000 2.359 19 D HA 0.006 4.644 4.640 -0.003 0.000 0.250 19 D C -0.043 176.448 176.300 0.317 0.000 1.264 19 D CA -0.153 53.944 54.000 0.161 0.000 0.911 19 D CB 0.068 40.948 40.800 0.134 0.000 1.056 19 D HN 0.268 nan 8.370 nan 0.000 0.499 20 W N 2.791 124.183 121.300 0.153 0.000 3.180 20 W HA 0.240 4.898 4.660 -0.002 0.000 0.254 20 W C 1.773 178.259 176.519 -0.054 0.000 1.318 20 W CA 0.254 57.676 57.345 0.128 0.000 1.608 20 W CB -0.513 29.149 29.460 0.337 0.000 1.124 20 W HN 0.696 nan 8.180 nan 0.000 0.694 21 G N -0.935 107.968 108.800 0.171 0.000 2.143 21 G HA2 -0.315 3.644 3.960 -0.003 0.000 0.249 21 G HA3 -0.315 3.644 3.960 -0.003 0.000 0.249 21 G C -0.107 174.744 174.900 -0.082 0.000 0.981 21 G CA -0.097 45.002 45.100 -0.002 0.000 0.665 21 G HN 0.196 nan 8.290 nan 0.000 0.528 22 Y N 0.465 120.890 120.300 0.209 0.000 2.326 22 Y HA 0.507 5.055 4.550 -0.003 0.000 0.324 22 Y C -1.423 174.534 175.900 0.095 0.000 1.291 22 Y CA -1.783 56.414 58.100 0.161 0.000 1.348 22 Y CB 0.710 39.300 38.460 0.216 0.000 1.294 22 Y HN -0.015 nan 8.280 nan 0.000 0.525 23 P HA 0.124 nan 4.420 nan 0.000 0.237 23 P C -1.179 176.188 177.300 0.112 0.000 1.788 23 P CA 0.232 63.415 63.100 0.139 0.000 1.061 23 P CB -0.269 31.495 31.700 0.108 0.000 1.967 24 V N 2.092 122.072 119.914 0.109 0.000 2.409 24 V HA 0.416 4.534 4.120 -0.003 0.000 0.291 24 V C 0.503 176.643 176.094 0.077 0.000 1.020 24 V CA -0.370 61.971 62.300 0.067 0.000 0.848 24 V CB 1.671 33.492 31.823 -0.003 0.000 0.990 24 V HN 0.480 nan 8.190 nan 0.000 0.430 25 S N 3.446 119.201 115.700 0.091 0.000 2.638 25 S HA 0.925 5.394 4.470 -0.003 0.000 0.302 25 S C -0.372 174.284 174.600 0.094 0.000 1.096 25 S CA -0.553 57.697 58.200 0.083 0.000 0.953 25 S CB 2.278 65.511 63.200 0.056 0.000 1.107 25 S HN 1.217 nan 8.310 nan 0.000 0.503 26 A N 1.274 124.120 122.820 0.042 0.000 2.277 26 A HA 0.718 5.036 4.320 -0.003 0.000 0.318 26 A C -0.173 177.349 177.584 -0.103 0.000 1.339 26 A CA -0.680 51.307 52.037 -0.085 0.000 0.875 26 A CB -0.207 18.732 19.000 -0.103 0.000 1.158 26 A HN 1.795 nan 8.150 nan 0.000 0.514 27 V N 0.606 120.436 119.914 -0.140 0.000 3.007 27 V HA 0.629 4.747 4.120 -0.003 0.000 0.311 27 V C -2.695 173.299 176.094 -0.167 0.000 1.120 27 V CA -2.039 60.189 62.300 -0.120 0.000 0.980 27 V CB 1.695 33.469 31.823 -0.082 0.000 1.033 27 V HN 0.396 nan 8.190 nan 0.000 0.429 28 P HA -0.160 nan 4.420 nan 0.000 0.216 28 P C 1.514 178.706 177.300 -0.180 0.000 1.150 28 P CA 2.021 65.036 63.100 -0.142 0.000 0.837 28 P CB 0.154 31.795 31.700 -0.099 0.000 0.786 29 E N -0.038 120.046 120.200 -0.193 0.000 2.267 29 E HA -0.153 4.195 4.350 -0.003 0.000 0.197 29 E C 1.510 177.758 176.600 -0.587 0.000 0.998 29 E CA 1.332 57.583 56.400 -0.249 0.000 0.830 29 E CB -0.708 28.904 29.700 -0.146 0.000 0.751 29 E HN 0.149 nan 8.360 nan 0.000 0.491 30 A N 0.832 123.252 122.820 -0.665 0.000 2.308 30 A HA 0.526 4.844 4.320 -0.003 0.000 0.217 30 A C 1.140 178.566 177.584 -0.262 0.000 1.216 30 A CA 0.196 51.650 52.037 -0.972 0.000 0.864 30 A CB 0.068 18.688 19.000 -0.633 0.000 0.902 30 A HN 0.352 nan 8.150 nan 0.000 0.499 31 A N -0.912 121.792 122.820 -0.193 0.000 2.477 31 A HA 0.393 4.711 4.320 -0.003 0.000 0.246 31 A C 0.594 178.095 177.584 -0.139 0.000 1.078 31 A CA -0.079 51.872 52.037 -0.145 0.000 0.770 31 A CB -0.097 18.792 19.000 -0.185 0.000 1.011 31 A HN 0.590 nan 8.150 nan 0.000 0.494 32 Y N 2.995 122.976 120.300 -0.531 0.000 2.177 32 Y HA 0.354 4.902 4.550 -0.003 0.000 0.291 32 Y C 1.266 176.770 175.900 -0.660 0.000 1.117 32 Y CA 1.522 58.971 58.100 -1.086 0.000 1.114 32 Y CB -0.139 37.435 38.460 -1.477 0.000 1.017 32 Y HN 0.708 nan 8.280 nan 0.000 0.505 33 G N -1.362 107.253 108.800 -0.307 0.000 2.730 33 G HA2 0.482 4.441 3.960 -0.003 0.000 0.289 33 G HA3 0.482 4.441 3.960 -0.003 0.000 0.289 33 G C -0.117 174.682 174.900 -0.169 0.000 1.341 33 G CA -0.325 44.622 45.100 -0.255 0.000 0.932 33 G HN 0.860 nan 8.290 nan 0.000 0.481 34 G N -0.600 108.114 108.800 -0.142 0.000 2.527 34 G HA2 -0.027 3.931 3.960 -0.003 0.000 0.268 34 G HA3 -0.027 3.931 3.960 -0.003 0.000 0.268 34 G C 1.196 176.024 174.900 -0.121 0.000 1.175 34 G CA 1.509 46.543 45.100 -0.110 0.000 0.962 34 G HN 2.020 nan 8.290 nan 0.000 0.560 35 T N -2.485 112.000 114.554 -0.115 0.000 2.971 35 T HA 0.553 4.901 4.350 -0.003 0.000 0.252 35 T C 0.712 175.331 174.700 -0.135 0.000 1.022 35 T CA 1.391 63.424 62.100 -0.112 0.000 0.980 35 T CB 0.559 69.375 68.868 -0.086 0.000 1.044 35 T HN 0.716 nan 8.240 nan 0.000 0.501 36 K N -0.277 120.023 120.400 -0.166 0.000 2.536 36 K HA 0.681 4.999 4.320 -0.003 0.000 0.269 36 K C -0.825 175.609 176.600 -0.277 0.000 0.965 36 K CA -1.050 55.109 56.287 -0.213 0.000 0.860 36 K CB 2.428 34.797 32.500 -0.219 0.000 1.423 36 K HN 0.213 nan 8.250 nan 0.000 0.438 37 G N 0.334 108.944 108.800 -0.317 0.000 2.798 37 G HA2 0.660 4.618 3.960 -0.003 0.000 0.286 37 G HA3 0.660 4.618 3.960 -0.003 0.000 0.286 37 G C -1.613 173.025 174.900 -0.437 0.000 1.389 37 G CA -0.649 44.238 45.100 -0.355 0.000 0.894 37 G HN 0.257 nan 8.290 nan 0.000 0.488 38 F N 0.612 120.532 119.950 -0.049 0.000 2.404 38 F HA 0.505 5.030 4.527 -0.002 0.000 0.345 38 F C 0.752 176.542 175.800 -0.015 0.000 1.110 38 F CA -0.462 57.491 58.000 -0.079 0.000 1.130 38 F CB 1.930 40.843 39.000 -0.146 0.000 1.129 38 F HN 0.154 nan 8.300 nan 0.000 0.500 39 K N 4.361 124.864 120.400 0.171 0.000 2.307 39 K HA 0.587 4.905 4.320 -0.003 0.000 0.263 39 K C -1.697 174.997 176.600 0.157 0.000 0.973 39 K CA -0.715 55.691 56.287 0.199 0.000 0.846 39 K CB 0.775 33.366 32.500 0.151 0.000 1.100 39 K HN 0.520 nan 8.250 nan 0.000 0.438 40 L N 3.226 124.540 121.223 0.153 0.000 2.280 40 L HA 0.287 4.626 4.340 -0.003 0.000 0.287 40 L C -0.022 176.891 176.870 0.071 0.000 1.023 40 L CA -0.181 54.706 54.840 0.079 0.000 0.819 40 L CB 1.567 43.637 42.059 0.020 0.000 1.212 40 L HN 0.543 nan 8.230 nan 0.000 0.420 41 S N 1.374 117.111 115.700 0.061 0.000 2.560 41 S HA 0.391 4.859 4.470 -0.003 0.000 0.284 41 S C 0.784 175.408 174.600 0.040 0.000 1.327 41 S CA -0.247 57.988 58.200 0.058 0.000 1.055 41 S CB 0.798 64.032 63.200 0.057 0.000 0.868 41 S HN 0.809 nan 8.310 nan 0.000 0.506 42 G N 0.326 109.153 108.800 0.044 0.000 2.667 42 G HA2 0.441 4.399 3.960 -0.003 0.000 0.250 42 G HA3 0.441 4.399 3.960 -0.003 0.000 0.250 42 G C 1.112 176.021 174.900 0.016 0.000 1.212 42 G CA -0.086 45.033 45.100 0.033 0.000 0.874 42 G HN 1.450 nan 8.290 nan 0.000 0.561 43 G N -0.993 107.808 108.800 0.001 0.000 2.241 43 G HA2 -0.215 3.743 3.960 -0.003 0.000 0.244 43 G HA3 -0.215 3.743 3.960 -0.003 0.000 0.244 43 G C 0.350 175.250 174.900 -0.001 0.000 0.998 43 G CA 0.933 46.033 45.100 -0.000 0.000 0.621 43 G HN 0.877 nan 8.290 nan 0.000 0.519 44 K N -0.265 120.130 120.400 -0.009 0.000 2.555 44 K HA 0.519 4.837 4.320 -0.003 0.000 0.279 44 K C -0.262 176.295 176.600 -0.073 0.000 0.986 44 K CA -0.801 55.484 56.287 -0.004 0.000 0.880 44 K CB 1.413 33.943 32.500 0.051 0.000 1.474 44 K HN 0.220 nan 8.250 nan 0.000 0.433 45 Q N 0.468 120.210 119.800 -0.096 0.000 2.394 45 Q HA 0.559 4.897 4.340 -0.003 0.000 0.248 45 Q C -0.823 174.940 176.000 -0.396 0.000 0.992 45 Q CA -0.290 55.303 55.803 -0.351 0.000 0.888 45 Q CB 1.180 29.747 28.738 -0.285 0.000 1.257 45 Q HN 0.578 nan 8.270 nan 0.000 0.462 46 A N 0.424 122.726 122.820 -0.864 0.000 2.589 46 A HA 0.837 5.155 4.320 -0.003 0.000 0.296 46 A C -0.893 176.211 177.584 -0.799 0.000 1.062 46 A CA -0.017 51.638 52.037 -0.638 0.000 0.686 46 A CB 2.055 20.934 19.000 -0.202 0.000 1.282 46 A HN 0.730 nan 8.150 nan 0.000 0.404 47 G N -0.041 108.505 108.800 -0.422 0.000 2.660 47 G HA2 0.801 4.760 3.960 -0.003 0.000 0.290 47 G HA3 0.801 4.760 3.960 -0.003 0.000 0.290 47 G C -0.904 174.091 174.900 0.159 0.000 1.432 47 G CA -0.074 45.079 45.100 0.089 0.000 0.807 47 G HN 1.675 nan 8.290 nan 0.000 0.485 48 M N -0.716 118.816 119.600 -0.112 0.000 2.683 48 M HA 0.921 5.399 4.480 -0.003 0.000 0.274 48 M C -0.298 175.656 176.300 -0.576 0.000 1.272 48 M CA -0.854 54.054 55.300 -0.652 0.000 0.833 48 M CB 2.174 34.444 32.600 -0.550 0.000 1.708 48 M HN 1.611 nan 8.290 nan 0.000 0.463 49 G N 0.503 108.974 108.800 -0.549 0.000 2.523 49 G HA2 0.625 4.583 3.960 -0.003 0.000 0.291 49 G HA3 0.625 4.583 3.960 -0.003 0.000 0.291 49 G C -2.591 172.424 174.900 0.192 0.000 1.450 49 G CA -0.787 44.403 45.100 0.149 0.000 0.790 49 G HN 0.992 nan 8.290 nan 0.000 0.496 50 Q N -0.037 119.918 119.800 0.257 0.000 2.462 50 Q HA 0.573 4.912 4.340 -0.003 0.000 0.285 50 Q C -1.153 174.912 176.000 0.108 0.000 1.035 50 Q CA -1.336 54.498 55.803 0.050 0.000 0.799 50 Q CB 2.090 30.659 28.738 -0.282 0.000 1.452 50 Q HN 0.235 nan 8.270 nan 0.000 0.404 51 K N 1.423 121.855 120.400 0.053 0.000 2.412 51 K HA 0.293 4.611 4.320 -0.003 0.000 0.281 51 K C -0.180 176.408 176.600 -0.020 0.000 1.027 51 K CA -0.111 56.196 56.287 0.033 0.000 0.989 51 K CB 0.983 33.494 32.500 0.018 0.000 0.935 51 K HN 0.582 nan 8.250 nan 0.000 0.475 52 V N -1.195 118.705 119.914 -0.025 0.000 2.680 52 V HA 0.665 4.783 4.120 -0.003 0.000 0.309 52 V C 0.068 176.089 176.094 -0.123 0.000 1.052 52 V CA -1.178 61.080 62.300 -0.069 0.000 0.908 52 V CB 1.750 33.546 31.823 -0.045 0.000 1.001 52 V HN 0.639 nan 8.190 nan 0.000 0.431 53 A N 5.862 128.617 122.820 -0.109 0.000 3.078 53 A HA 0.601 4.920 4.320 -0.003 0.000 0.279 53 A C 0.151 177.677 177.584 -0.097 0.000 1.594 53 A CA -0.415 51.563 52.037 -0.098 0.000 1.301 53 A CB -0.897 18.078 19.000 -0.042 0.000 1.162 53 A HN 0.875 nan 8.150 nan 0.000 0.585 54 L N 1.447 122.540 121.223 -0.216 0.000 2.416 54 L HA 0.174 4.512 4.340 -0.003 0.000 0.272 54 L C 0.441 177.409 176.870 0.163 0.000 1.161 54 L CA 0.068 54.812 54.840 -0.160 0.000 0.845 54 L CB 0.682 42.555 42.059 -0.310 0.000 1.119 54 L HN 0.491 nan 8.230 nan 0.000 0.464 55 K N 4.490 125.132 120.400 0.404 0.000 2.174 55 K HA 0.367 4.685 4.320 -0.003 0.000 0.275 55 K C -2.272 174.555 176.600 0.379 0.000 1.015 55 K CA -1.716 54.785 56.287 0.356 0.000 0.933 55 K CB 0.939 33.577 32.500 0.229 0.000 1.025 55 K HN 0.322 nan 8.250 nan 0.000 0.463 56 P HA -0.031 nan 4.420 nan 0.000 0.270 56 P C -0.595 176.696 177.300 -0.016 0.000 1.223 56 P CA -0.056 63.004 63.100 -0.066 0.000 0.785 56 P CB 0.267 31.870 31.700 -0.162 0.000 0.923 57 N N -1.903 116.760 118.700 -0.061 0.000 2.708 57 N HA -0.129 4.609 4.740 -0.003 0.000 0.249 57 N C -0.897 174.590 175.510 -0.038 0.000 1.097 57 N CA 1.367 54.394 53.050 -0.040 0.000 0.710 57 N CB -1.679 36.781 38.487 -0.044 0.000 1.032 57 N HN 0.421 nan 8.380 nan 0.000 0.551 58 T N -0.445 114.093 114.554 -0.026 0.000 2.861 58 T HA 0.465 4.813 4.350 -0.003 0.000 0.287 58 T C 0.076 174.625 174.700 -0.252 0.000 1.003 58 T CA -0.506 61.497 62.100 -0.162 0.000 0.977 58 T CB 1.824 70.577 68.868 -0.192 0.000 0.996 58 T HN -0.069 nan 8.240 nan 0.000 0.448 59 T N 3.163 117.501 114.554 -0.360 0.000 2.845 59 T HA 0.552 4.900 4.350 -0.003 0.000 0.288 59 T C -1.032 173.296 174.700 -0.621 0.000 0.980 59 T CA -0.230 61.660 62.100 -0.350 0.000 1.071 59 T CB 0.218 68.965 68.868 -0.202 0.000 0.941 59 T HN 0.387 nan 8.240 nan 0.000 0.487 60 Y N 1.193 121.200 120.300 -0.488 0.000 2.524 60 Y HA 0.624 5.172 4.550 -0.003 0.000 0.344 60 Y C 0.073 175.684 175.900 -0.482 0.000 1.012 60 Y CA -1.338 56.443 58.100 -0.531 0.000 1.068 60 Y CB 1.385 39.401 38.460 -0.740 0.000 1.249 60 Y HN 0.457 nan 8.280 nan 0.000 0.468 61 I N 3.854 124.397 120.570 -0.045 0.000 2.389 61 I HA 0.308 4.476 4.170 -0.003 0.000 0.288 61 I C -1.248 174.957 176.117 0.147 0.000 0.999 61 I CA -0.837 60.486 61.300 0.039 0.000 1.129 61 I CB 1.524 39.557 38.000 0.054 0.000 1.288 61 I HN 0.276 nan 8.210 nan 0.000 0.444 62 L N 6.474 127.840 121.223 0.238 0.000 2.296 62 L HA 0.905 5.243 4.340 -0.003 0.000 0.286 62 L C -0.074 176.893 176.870 0.161 0.000 1.023 62 L CA 0.269 55.272 54.840 0.271 0.000 0.812 62 L CB 1.287 43.594 42.059 0.414 0.000 1.223 62 L HN 0.665 nan 8.230 nan 0.000 0.421 63 G N 3.337 112.211 108.800 0.123 0.000 2.659 63 G HA2 0.883 4.841 3.960 -0.003 0.000 0.296 63 G HA3 0.883 4.841 3.960 -0.003 0.000 0.296 63 G C -1.963 172.915 174.900 -0.037 0.000 1.369 63 G CA -0.195 44.865 45.100 -0.066 0.000 0.937 63 G HN 1.031 nan 8.290 nan 0.000 0.485 64 A N -0.077 122.586 122.820 -0.263 0.000 2.604 64 A HA 0.722 5.040 4.320 -0.003 0.000 0.295 64 A C -2.051 175.481 177.584 -0.087 0.000 1.067 64 A CA -0.771 51.264 52.037 -0.003 0.000 0.683 64 A CB 0.948 20.042 19.000 0.157 0.000 1.281 64 A HN 0.669 nan 8.150 nan 0.000 0.407 65 W N 0.733 122.087 121.300 0.090 0.000 2.417 65 W HA 0.592 5.251 4.660 -0.003 0.000 0.317 65 W C 0.636 177.210 176.519 0.091 0.000 1.121 65 W CA 0.732 58.154 57.345 0.127 0.000 1.208 65 W CB 2.309 31.638 29.460 -0.218 0.000 1.253 65 W HN 1.110 nan 8.180 nan 0.000 0.533 66 G N 2.275 111.261 108.800 0.310 0.000 2.718 66 G HA2 0.733 4.691 3.960 -0.003 0.000 0.295 66 G HA3 0.733 4.691 3.960 -0.003 0.000 0.295 66 G C -1.760 172.994 174.900 -0.244 0.000 1.421 66 G CA -1.160 43.743 45.100 -0.327 0.000 0.902 66 G HN 0.404 nan 8.290 nan 0.000 0.501 67 K N -0.071 119.780 120.400 -0.915 0.000 2.578 67 K HA 0.598 4.916 4.320 -0.003 0.000 0.269 67 K C -1.819 174.284 176.600 -0.828 0.000 0.941 67 K CA -0.965 54.947 56.287 -0.625 0.000 0.847 67 K CB 1.359 33.412 32.500 -0.746 0.000 1.397 67 K HN 0.240 nan 8.250 nan 0.000 0.422 68 F N 1.308 121.122 119.950 -0.227 0.000 2.371 68 F HA 0.193 4.718 4.527 -0.003 0.000 0.329 68 F C 1.986 177.568 175.800 -0.364 0.000 1.107 68 F CA 0.171 58.059 58.000 -0.188 0.000 1.137 68 F CB 1.911 40.923 39.000 0.020 0.000 1.214 68 F HN 0.842 nan 8.300 nan 0.000 0.536 69 T N -0.670 113.759 114.554 -0.208 0.000 3.023 69 T HA 0.450 4.798 4.350 -0.003 0.000 0.266 69 T C 0.423 175.062 174.700 -0.102 0.000 1.093 69 T CA 0.631 62.564 62.100 -0.278 0.000 1.129 69 T CB -0.115 68.571 68.868 -0.302 0.000 0.899 69 T HN 0.641 nan 8.240 nan 0.000 0.491 70 A N 0.124 122.929 122.820 -0.024 0.000 2.599 70 A HA 0.631 4.949 4.320 -0.003 0.000 0.290 70 A C -0.899 176.658 177.584 -0.046 0.000 1.101 70 A CA -1.113 50.907 52.037 -0.029 0.000 0.674 70 A CB 0.956 19.933 19.000 -0.038 0.000 1.277 70 A HN 0.231 nan 8.150 nan 0.000 0.419 71 K N 1.371 121.730 120.400 -0.070 0.000 2.472 71 K HA 0.239 4.557 4.320 -0.003 0.000 0.280 71 K C -2.041 174.420 176.600 -0.232 0.000 1.028 71 K CA -0.679 55.533 56.287 -0.125 0.000 1.045 71 K CB 0.227 32.677 32.500 -0.083 0.000 0.902 71 K HN 0.520 nan 8.250 nan 0.000 0.478 72 P HA 0.140 nan 4.420 nan 0.000 0.281 72 P C 0.275 177.367 177.300 -0.347 0.000 1.281 72 P CA -0.493 62.257 63.100 -0.584 0.000 0.811 72 P CB 1.114 31.984 31.700 -1.383 0.000 1.154 73 G N -0.329 108.300 108.800 -0.285 0.000 2.404 73 G HA2 -0.070 3.888 3.960 -0.003 0.000 0.214 73 G HA3 -0.070 3.888 3.960 -0.003 0.000 0.214 73 G C 1.010 175.806 174.900 -0.173 0.000 1.189 73 G CA 1.738 46.727 45.100 -0.186 0.000 0.789 73 G HN 0.712 nan 8.290 nan 0.000 0.533 74 T N -2.367 112.048 114.554 -0.231 0.000 2.233 74 T HA 0.531 4.880 4.350 -0.003 0.000 0.172 74 T C 0.047 174.703 174.700 -0.074 0.000 0.740 74 T CA 0.456 62.462 62.100 -0.157 0.000 1.172 74 T CB 0.460 69.132 68.868 -0.326 0.000 2.941 74 T HN 0.755 nan 8.240 nan 0.000 0.398 75 Y N -1.335 118.942 120.300 -0.037 0.000 2.713 75 Y HA 0.755 5.302 4.550 -0.005 0.000 0.335 75 Y C -1.265 174.691 175.900 0.094 0.000 1.222 75 Y CA -2.257 55.909 58.100 0.111 0.000 1.061 75 Y CB 0.972 39.469 38.460 0.061 0.000 1.314 75 Y HN 0.742 nan 8.280 nan 0.000 0.453 76 C N 2.277 121.714 119.300 0.230 0.000 2.408 76 C HA 0.667 5.125 4.460 -0.003 0.000 0.321 76 C C -1.199 173.829 174.990 0.063 0.000 1.245 76 C CA -0.226 58.651 59.018 -0.236 0.000 1.523 76 C CB 0.281 27.188 27.740 -1.388 0.000 2.178 76 C HN 0.793 nan 8.230 nan 0.000 0.488 77 D N 3.085 123.555 120.400 0.117 0.000 2.181 77 D HA 0.546 5.184 4.640 -0.003 0.000 0.248 77 D C -0.687 175.661 176.300 0.079 0.000 1.020 77 D CA -0.018 54.070 54.000 0.147 0.000 0.891 77 D CB 2.140 43.039 40.800 0.166 0.000 1.187 77 D HN 0.365 nan 8.370 nan 0.000 0.443 78 V N 3.130 123.118 119.914 0.124 0.000 2.448 78 V HA 0.537 4.655 4.120 -0.003 0.000 0.295 78 V C 0.075 176.148 176.094 -0.035 0.000 1.025 78 V CA -0.588 61.752 62.300 0.067 0.000 0.859 78 V CB 1.222 33.231 31.823 0.310 0.000 0.988 78 V HN 0.367 nan 8.190 nan 0.000 0.431 79 I N 4.430 124.839 120.570 -0.269 0.000 2.722 79 I HA 0.551 4.719 4.170 -0.003 0.000 0.295 79 I C -1.001 174.986 176.117 -0.216 0.000 1.161 79 I CA -0.975 60.193 61.300 -0.220 0.000 1.032 79 I CB 2.555 40.435 38.000 -0.200 0.000 1.244 79 I HN 0.224 nan 8.210 nan 0.000 0.421 80 V N 5.254 125.076 119.914 -0.153 0.000 2.409 80 V HA 0.431 4.549 4.120 -0.003 0.000 0.291 80 V C -0.408 175.479 176.094 -0.345 0.000 1.020 80 V CA -0.442 61.791 62.300 -0.111 0.000 0.848 80 V CB 1.582 33.423 31.823 0.029 0.000 0.990 80 V HN 0.824 nan 8.190 nan 0.000 0.430 81 Q N 5.070 124.700 119.800 -0.282 0.000 2.413 81 Q HA 0.861 5.200 4.340 -0.003 0.000 0.276 81 Q C -1.678 174.129 176.000 -0.322 0.000 1.099 81 Q CA -0.930 54.529 55.803 -0.574 0.000 0.814 81 Q CB 3.090 31.537 28.738 -0.485 0.000 1.379 81 Q HN 0.732 nan 8.270 nan 0.000 0.436 82 Y N -3.058 117.045 120.300 -0.328 0.000 2.662 82 Y HA 0.430 4.979 4.550 -0.002 0.000 0.334 82 Y C -1.239 174.614 175.900 -0.079 0.000 1.185 82 Y CA -1.227 56.844 58.100 -0.048 0.000 1.074 82 Y CB 0.883 39.401 38.460 0.095 0.000 1.330 82 Y HN 0.646 nan 8.280 nan 0.000 0.458 83 H N 2.295 121.581 119.070 0.360 0.000 2.481 83 H HA 0.517 5.071 4.556 -0.004 0.000 0.339 83 H C -0.197 175.341 175.328 0.350 0.000 1.131 83 H CA -0.606 55.635 56.048 0.322 0.000 1.301 83 H CB 1.828 31.761 29.762 0.283 0.000 1.476 83 H HN 0.536 nan 8.280 nan 0.000 0.529 84 L N 1.264 122.698 121.223 0.352 0.000 2.475 84 L HA 0.136 4.475 4.340 -0.003 0.000 0.253 84 L C 1.428 178.414 176.870 0.194 0.000 1.198 84 L CA -0.112 54.868 54.840 0.235 0.000 0.814 84 L CB 0.568 42.717 42.059 0.149 0.000 1.134 84 L HN 0.495 nan 8.230 nan 0.000 0.478 85 K N 0.549 121.013 120.400 0.107 0.000 2.500 85 K HA 0.021 4.339 4.320 -0.003 0.000 0.206 85 K C -0.169 176.465 176.600 0.057 0.000 1.034 85 K CA -0.306 56.029 56.287 0.080 0.000 1.179 85 K CB -0.030 32.499 32.500 0.047 0.000 0.884 85 K HN 0.617 nan 8.250 nan 0.000 0.493 86 D N -0.659 119.781 120.400 0.066 0.000 2.377 86 D HA -0.016 4.622 4.640 -0.003 0.000 0.245 86 D C 0.912 177.241 176.300 0.049 0.000 1.196 86 D CA -0.083 53.947 54.000 0.049 0.000 0.962 86 D CB 0.954 41.785 40.800 0.050 0.000 1.127 86 D HN -0.041 nan 8.370 nan 0.000 0.471 87 A N 0.575 123.416 122.820 0.036 0.000 2.019 87 A HA -0.208 4.110 4.320 -0.003 0.000 0.219 87 A C 1.824 179.429 177.584 0.035 0.000 1.164 87 A CA 1.466 53.521 52.037 0.030 0.000 0.644 87 A CB -0.839 18.174 19.000 0.021 0.000 0.805 87 A HN 0.628 nan 8.150 nan 0.000 0.449 88 N N -0.195 118.531 118.700 0.044 0.000 2.280 88 N HA 0.018 4.757 4.740 -0.003 0.000 0.192 88 N C -0.261 175.293 175.510 0.074 0.000 1.109 88 N CA 0.052 53.131 53.050 0.048 0.000 0.855 88 N CB -0.098 38.414 38.487 0.041 0.000 0.974 88 N HN 0.295 nan 8.380 nan 0.000 0.482 89 N N 0.453 119.210 118.700 0.095 0.000 2.714 89 N HA -0.167 4.571 4.740 -0.003 0.000 0.253 89 N C -1.081 174.567 175.510 0.230 0.000 1.024 89 N CA 0.834 53.980 53.050 0.161 0.000 0.726 89 N CB -1.595 36.969 38.487 0.128 0.000 0.908 89 N HN 0.182 nan 8.380 nan 0.000 0.542 90 T N 1.375 116.027 114.554 0.163 0.000 2.793 90 T HA -0.057 4.291 4.350 -0.003 0.000 0.289 90 T C 0.358 175.136 174.700 0.130 0.000 0.956 90 T CA 0.073 62.248 62.100 0.126 0.000 1.177 90 T CB 0.208 69.119 68.868 0.072 0.000 0.897 90 T HN 0.109 nan 8.240 nan 0.000 0.533 91 Y N 4.569 124.808 120.300 -0.101 0.000 2.377 91 Y HA 0.406 4.954 4.550 -0.004 0.000 0.330 91 Y C -0.268 175.470 175.900 -0.270 0.000 1.108 91 Y CA -0.717 57.184 58.100 -0.332 0.000 1.308 91 Y CB 0.533 38.752 38.460 -0.402 0.000 1.216 91 Y HN 0.346 nan 8.280 nan 0.000 0.518 92 V N 6.743 126.157 119.914 -0.833 0.000 2.495 92 V HA 0.404 4.522 4.120 -0.003 0.000 0.298 92 V C -0.838 174.611 176.094 -1.075 0.000 1.031 92 V CA -0.889 60.949 62.300 -0.770 0.000 0.871 92 V CB 1.708 33.149 31.823 -0.636 0.000 0.988 92 V HN 0.671 nan 8.190 nan 0.000 0.432 93 Q N 3.510 122.886 119.800 -0.707 0.000 2.321 93 Q HA 0.471 4.809 4.340 -0.003 0.000 0.270 93 Q C -1.130 174.597 176.000 -0.455 0.000 1.032 93 Q CA -0.617 54.829 55.803 -0.596 0.000 0.784 93 Q CB 2.338 30.845 28.738 -0.385 0.000 1.264 93 Q HN 0.654 nan 8.270 nan 0.000 0.448 94 N N 3.790 122.192 118.700 -0.497 0.000 2.457 94 N HA 0.435 5.173 4.740 -0.003 0.000 0.250 94 N C -0.920 174.452 175.510 -0.229 0.000 0.982 94 N CA -0.029 52.778 53.050 -0.405 0.000 0.941 94 N CB 1.296 39.322 38.487 -0.769 0.000 1.120 94 N HN 0.480 nan 8.380 nan 0.000 0.505 95 I N 2.724 123.205 120.570 -0.148 0.000 2.465 95 I HA 0.366 4.534 4.170 -0.003 0.000 0.291 95 I C -0.445 175.631 176.117 -0.070 0.000 1.014 95 I CA -0.686 60.553 61.300 -0.103 0.000 1.093 95 I CB 1.966 39.892 38.000 -0.122 0.000 1.267 95 I HN 0.151 nan 8.210 nan 0.000 0.431 96 L N 6.410 127.620 121.223 -0.022 0.000 2.305 96 L HA 0.577 4.916 4.340 -0.003 0.000 0.284 96 L C -0.162 176.678 176.870 -0.050 0.000 1.013 96 L CA -0.559 54.242 54.840 -0.065 0.000 0.819 96 L CB 1.553 43.635 42.059 0.039 0.000 1.227 96 L HN 0.534 nan 8.230 nan 0.000 0.417 97 R N 3.223 123.602 120.500 -0.202 0.000 2.288 97 R HA 0.520 4.858 4.340 -0.003 0.000 0.326 97 R C -1.459 174.750 176.300 -0.151 0.000 0.959 97 R CA -0.409 55.623 56.100 -0.114 0.000 0.834 97 R CB 0.815 30.987 30.300 -0.214 0.000 1.157 97 R HN 0.339 nan 8.270 nan 0.000 0.470 98 F N 2.037 122.044 119.950 0.095 0.000 2.421 98 F HA 0.287 4.812 4.527 -0.003 0.000 0.337 98 F C 1.274 177.282 175.800 0.346 0.000 1.105 98 F CA -0.235 57.890 58.000 0.209 0.000 1.049 98 F CB 2.389 41.567 39.000 0.296 0.000 1.139 98 F HN 0.599 nan 8.300 nan 0.000 0.479 99 T N -2.196 112.651 114.554 0.488 0.000 3.130 99 T HA 0.248 4.596 4.350 -0.003 0.000 0.288 99 T C 0.036 174.982 174.700 0.411 0.000 0.936 99 T CA -0.344 62.012 62.100 0.427 0.000 0.897 99 T CB -0.222 68.754 68.868 0.179 0.000 1.178 99 T HN 0.334 nan 8.240 nan 0.000 0.543 100 E N 2.358 122.830 120.200 0.454 0.000 2.374 100 E HA 0.437 4.786 4.350 -0.003 0.000 0.260 100 E C 1.052 177.828 176.600 0.294 0.000 1.101 100 E CA 0.145 56.730 56.400 0.309 0.000 0.907 100 E CB 0.969 30.838 29.700 0.281 0.000 1.014 100 E HN 0.370 nan 8.360 nan 0.000 0.427 101 T N -2.760 111.890 114.554 0.161 0.000 3.085 101 T HA 0.215 4.563 4.350 -0.003 0.000 0.264 101 T C -0.170 174.528 174.700 -0.002 0.000 1.019 101 T CA -0.433 61.712 62.100 0.074 0.000 0.910 101 T CB 0.106 69.001 68.868 0.044 0.000 1.059 101 T HN 0.189 nan 8.240 nan 0.000 0.542 102 D N 0.343 120.777 120.400 0.056 0.000 2.433 102 D HA 0.234 4.872 4.640 -0.003 0.000 0.236 102 D C -0.729 175.669 176.300 0.164 0.000 1.026 102 D CA -0.731 53.312 54.000 0.072 0.000 0.884 102 D CB 1.334 42.234 40.800 0.167 0.000 1.384 102 D HN 0.320 nan 8.370 nan 0.000 0.477 103 W N 1.126 122.583 121.300 0.261 0.000 2.435 103 W HA 0.020 4.678 4.660 -0.003 0.000 0.337 103 W C 0.424 177.305 176.519 0.603 0.000 1.300 103 W CA 0.473 58.069 57.345 0.418 0.000 1.298 103 W CB 0.239 29.925 29.460 0.377 0.000 1.217 103 W HN -0.038 nan 8.180 nan 0.000 0.565 104 T N 4.097 119.211 114.554 0.934 0.000 2.921 104 T HA 0.178 4.526 4.350 -0.003 0.000 0.297 104 T C -1.549 173.378 174.700 0.378 0.000 1.013 104 T CA -0.654 61.811 62.100 0.609 0.000 0.990 104 T CB 0.968 70.118 68.868 0.471 0.000 1.023 104 T HN 0.144 nan 8.240 nan 0.000 0.447 105 Y N 2.965 123.009 120.300 -0.426 0.000 2.320 105 Y HA 0.596 5.145 4.550 -0.002 0.000 0.334 105 Y C 0.050 175.792 175.900 -0.262 0.000 1.055 105 Y CA -0.383 57.244 58.100 -0.788 0.000 1.143 105 Y CB 0.692 38.270 38.460 -1.470 0.000 1.193 105 Y HN 0.481 nan 8.280 nan 0.000 0.477 106 K N 4.978 125.000 120.400 -0.629 0.000 2.443 106 K HA 0.494 4.812 4.320 -0.003 0.000 0.251 106 K C -1.473 174.809 176.600 -0.531 0.000 0.972 106 K CA -1.127 54.886 56.287 -0.458 0.000 0.833 106 K CB 2.691 34.908 32.500 -0.471 0.000 1.317 106 K HN 0.733 nan 8.250 nan 0.000 0.441 107 Q N -0.769 118.883 119.800 -0.247 0.000 2.534 107 Q HA 0.717 5.055 4.340 -0.003 0.000 0.290 107 Q C -1.818 174.181 176.000 -0.002 0.000 0.991 107 Q CA -1.104 54.637 55.803 -0.104 0.000 0.783 107 Q CB 2.327 31.061 28.738 -0.007 0.000 1.470 107 Q HN 0.303 nan 8.270 nan 0.000 0.406 108 V N 1.061 121.028 119.914 0.088 0.000 2.777 108 V HA 0.546 4.664 4.120 -0.003 0.000 0.306 108 V C -1.521 174.706 176.094 0.223 0.000 1.112 108 V CA -0.502 61.883 62.300 0.141 0.000 0.917 108 V CB 2.227 34.136 31.823 0.143 0.000 1.018 108 V HN 0.740 nan 8.190 nan 0.000 0.426 109 V N 7.936 127.951 119.914 0.167 0.000 2.439 109 V HA 0.676 4.795 4.120 -0.003 0.000 0.282 109 V C -0.261 175.967 176.094 0.224 0.000 1.039 109 V CA -0.232 62.134 62.300 0.111 0.000 0.913 109 V CB 1.057 32.907 31.823 0.046 0.000 0.983 109 V HN 0.872 nan 8.190 nan 0.000 0.460 110 F N 1.282 121.306 119.950 0.124 0.000 2.631 110 F HA 0.823 5.349 4.527 -0.001 0.000 0.308 110 F C -0.455 175.445 175.800 0.167 0.000 1.097 110 F CA -0.766 57.318 58.000 0.139 0.000 0.952 110 F CB 1.638 40.737 39.000 0.164 0.000 1.307 110 F HN 0.275 nan 8.300 nan 0.000 0.450 111 T N 1.081 115.811 114.554 0.293 0.000 2.823 111 T HA 0.540 4.888 4.350 -0.003 0.000 0.279 111 T C -0.224 174.664 174.700 0.313 0.000 0.998 111 T CA -0.620 61.592 62.100 0.185 0.000 0.994 111 T CB 1.458 70.374 68.868 0.080 0.000 0.960 111 T HN 0.885 nan 8.240 nan 0.000 0.448 112 T N 2.020 116.730 114.554 0.260 0.000 2.904 112 T HA 0.492 4.840 4.350 -0.003 0.000 0.290 112 T C -2.350 172.331 174.700 -0.032 0.000 1.018 112 T CA -1.674 60.521 62.100 0.158 0.000 1.075 112 T CB 0.591 69.577 68.868 0.197 0.000 0.986 112 T HN 0.259 nan 8.240 nan 0.000 0.523 113 P HA 0.165 nan 4.420 nan 0.000 0.282 113 P C 0.292 177.417 177.300 -0.292 0.000 1.286 113 P CA -0.248 62.740 63.100 -0.187 0.000 0.777 113 P CB 0.551 32.145 31.700 -0.176 0.000 1.184 114 D N -1.848 118.429 120.400 -0.205 0.000 2.363 114 D HA 0.183 4.821 4.640 -0.003 0.000 0.226 114 D C 0.240 176.400 176.300 -0.234 0.000 1.020 114 D CA 0.174 54.067 54.000 -0.178 0.000 0.892 114 D CB -0.156 40.587 40.800 -0.095 0.000 0.900 114 D HN 0.481 nan 8.370 nan 0.000 0.531 115 A N -0.771 121.829 122.820 -0.367 0.000 2.599 115 A HA 0.542 4.860 4.320 -0.003 0.000 0.294 115 A C -1.793 175.527 177.584 -0.440 0.000 1.055 115 A CA -0.950 50.894 52.037 -0.323 0.000 0.683 115 A CB 0.538 19.473 19.000 -0.108 0.000 1.278 115 A HN 0.000 nan 8.150 nan 0.000 0.412 116 F N 0.666 120.628 119.950 0.020 0.000 2.450 116 F HA 0.576 5.101 4.527 -0.004 0.000 0.332 116 F C 1.481 177.333 175.800 0.088 0.000 1.093 116 F CA 0.419 58.449 58.000 0.050 0.000 1.003 116 F CB 2.275 41.288 39.000 0.022 0.000 1.151 116 F HN 0.711 nan 8.300 nan 0.000 0.474 117 G N 0.202 109.205 108.800 0.338 0.000 2.683 117 G HA2 0.259 4.217 3.960 -0.003 0.000 0.213 117 G HA3 0.259 4.217 3.960 -0.003 0.000 0.213 117 G C -0.071 174.947 174.900 0.196 0.000 1.142 117 G CA 0.622 45.862 45.100 0.233 0.000 0.793 117 G HN 0.628 nan 8.290 nan 0.000 0.534 118 S N -0.565 115.309 115.700 0.289 0.000 2.596 118 S HA 0.396 4.864 4.470 -0.003 0.000 0.270 118 S C -1.923 172.781 174.600 0.173 0.000 1.155 118 S CA -0.907 57.417 58.200 0.207 0.000 0.827 118 S CB 1.960 65.321 63.200 0.268 0.000 1.130 118 S HN -0.083 nan 8.310 nan 0.000 0.467 119 D N 2.873 123.323 120.400 0.084 0.000 2.434 119 D HA 0.298 4.936 4.640 -0.003 0.000 0.252 119 D C -2.303 173.987 176.300 -0.017 0.000 1.185 119 D CA -0.456 53.535 54.000 -0.016 0.000 0.886 119 D CB 0.285 41.086 40.800 0.001 0.000 1.148 119 D HN 0.298 nan 8.370 nan 0.000 0.483 120 P HA 0.029 nan 4.420 nan 0.000 0.265 120 P C -0.482 176.825 177.300 0.010 0.000 1.187 120 P CA 0.377 63.429 63.100 -0.080 0.000 0.766 120 P CB 0.704 32.191 31.700 -0.356 0.000 0.820 121 E N 1.158 121.411 120.200 0.088 0.000 2.314 121 E HA 0.418 4.766 4.350 -0.003 0.000 0.272 121 E C -1.332 175.369 176.600 0.167 0.000 0.884 121 E CA -0.722 55.756 56.400 0.131 0.000 0.753 121 E CB 1.854 31.645 29.700 0.151 0.000 1.213 121 E HN 0.310 nan 8.360 nan 0.000 0.432 122 F N 2.562 122.559 119.950 0.078 0.000 2.420 122 F HA 0.541 5.067 4.527 -0.001 0.000 0.342 122 F C -1.209 174.701 175.800 0.183 0.000 1.113 122 F CA -0.482 57.581 58.000 0.105 0.000 1.059 122 F CB 0.898 39.956 39.000 0.097 0.000 1.128 122 F HN 0.164 nan 8.300 nan 0.000 0.475 123 V N 7.180 126.676 119.914 -0.697 0.000 2.709 123 V HA 0.379 4.497 4.120 -0.003 0.000 0.308 123 V C -1.171 174.520 176.094 -0.671 0.000 1.062 123 V CA -0.863 61.215 62.300 -0.371 0.000 0.901 123 V CB 1.681 33.530 31.823 0.043 0.000 1.003 123 V HN 0.745 nan 8.190 nan 0.000 0.425 124 L N 4.946 125.985 121.223 -0.306 0.000 2.265 124 L HA 0.599 4.937 4.340 -0.003 0.000 0.289 124 L C -1.112 175.801 176.870 0.072 0.000 1.033 124 L CA 0.038 54.800 54.840 -0.130 0.000 0.814 124 L CB 0.948 42.974 42.059 -0.055 0.000 1.203 124 L HN 0.821 nan 8.230 nan 0.000 0.423 125 W N 7.224 128.436 121.300 -0.148 0.000 2.647 125 W HA 0.349 5.007 4.660 -0.004 0.000 0.328 125 W C -1.239 175.188 176.519 -0.154 0.000 1.018 125 W CA -0.950 56.317 57.345 -0.130 0.000 1.245 125 W CB 1.645 31.060 29.460 -0.075 0.000 1.356 125 W HN 0.583 nan 8.180 nan 0.000 0.443 126 K N 4.215 124.019 120.400 -0.992 0.000 2.268 126 K HA 0.059 4.377 4.320 -0.003 0.000 0.276 126 K C 0.687 176.603 176.600 -1.139 0.000 1.080 126 K CA 0.129 55.897 56.287 -0.864 0.000 0.910 126 K CB 0.942 33.067 32.500 -0.625 0.000 1.163 126 K HN 0.528 nan 8.250 nan 0.000 0.465 127 D N 2.912 122.822 120.400 -0.817 0.000 2.144 127 D HA -0.159 4.479 4.640 -0.003 0.000 0.200 127 D C -0.050 175.969 176.300 -0.469 0.000 0.978 127 D CA 0.894 54.534 54.000 -0.600 0.000 0.833 127 D CB 0.203 40.543 40.800 -0.766 0.000 0.961 127 D HN 0.655 nan 8.370 nan 0.000 0.470 128 D N -1.328 118.811 120.400 -0.435 0.000 2.443 128 D HA 0.251 4.889 4.640 -0.003 0.000 0.239 128 D C -0.201 175.985 176.300 -0.191 0.000 1.136 128 D CA 0.365 54.203 54.000 -0.270 0.000 0.879 128 D CB 1.046 41.732 40.800 -0.190 0.000 1.195 128 D HN 0.137 nan 8.370 nan 0.000 0.443 129 A N 2.533 125.268 122.820 -0.142 0.000 2.605 129 A HA 0.284 4.602 4.320 -0.003 0.000 0.292 129 A C 0.555 178.100 177.584 -0.065 0.000 1.055 129 A CA -0.120 51.862 52.037 -0.092 0.000 0.969 129 A CB -0.366 18.588 19.000 -0.075 0.000 1.236 129 A HN 0.516 nan 8.150 nan 0.000 0.534 130 S N -0.472 115.180 115.700 -0.080 0.000 2.626 130 S HA 0.115 4.583 4.470 -0.003 0.000 0.257 130 S C 0.998 175.576 174.600 -0.037 0.000 1.288 130 S CA 0.494 58.652 58.200 -0.070 0.000 0.980 130 S CB 0.333 63.466 63.200 -0.112 0.000 0.975 130 S HN 0.327 nan 8.310 nan 0.000 0.577 131 N N 0.872 119.553 118.700 -0.033 0.000 2.205 131 N HA -0.026 4.713 4.740 -0.003 0.000 0.186 131 N C 0.587 176.098 175.510 0.002 0.000 1.015 131 N CA 1.019 54.060 53.050 -0.014 0.000 0.862 131 N CB -0.832 37.644 38.487 -0.017 0.000 0.986 131 N HN 0.864 nan 8.380 nan 0.000 0.429 132 A N 0.468 123.290 122.820 0.003 0.000 2.540 132 A HA 0.057 4.375 4.320 -0.003 0.000 0.239 132 A C -0.170 177.483 177.584 0.115 0.000 1.061 132 A CA -0.018 52.050 52.037 0.051 0.000 0.758 132 A CB -0.002 19.041 19.000 0.072 0.000 0.991 132 A HN 0.358 nan 8.150 nan 0.000 0.502 133 D N 0.209 120.627 120.400 0.030 0.000 2.348 133 D HA 0.444 5.082 4.640 -0.003 0.000 0.249 133 D C -0.864 175.388 176.300 -0.080 0.000 1.110 133 D CA 0.403 54.402 54.000 -0.002 0.000 0.967 133 D CB 1.051 41.832 40.800 -0.032 0.000 1.139 133 D HN 0.394 nan 8.370 nan 0.000 0.466 134 F N 1.080 120.857 119.950 -0.289 0.000 2.495 134 F HA 0.339 4.865 4.527 -0.001 0.000 0.327 134 F C -1.340 174.318 175.800 -0.236 0.000 1.103 134 F CA -0.768 56.903 58.000 -0.548 0.000 0.949 134 F CB 0.991 39.558 39.000 -0.722 0.000 1.142 134 F HN 0.082 nan 8.300 nan 0.000 0.457 135 Y N 3.805 123.466 120.300 -1.066 0.000 2.364 135 Y HA 0.763 5.312 4.550 -0.003 0.000 0.340 135 Y C -0.135 175.359 175.900 -0.677 0.000 0.975 135 Y CA -1.832 55.910 58.100 -0.598 0.000 1.089 135 Y CB 1.433 39.610 38.460 -0.473 0.000 1.192 135 Y HN 0.752 nan 8.280 nan 0.000 0.454 136 A N 2.366 125.213 122.820 0.046 0.000 2.435 136 A HA 0.819 5.137 4.320 -0.003 0.000 0.304 136 A C -1.460 176.330 177.584 0.342 0.000 1.064 136 A CA -0.402 51.743 52.037 0.180 0.000 0.727 136 A CB 1.984 21.128 19.000 0.241 0.000 1.284 136 A HN 0.616 nan 8.150 nan 0.000 0.415 137 D N -0.038 120.561 120.400 0.331 0.000 2.653 137 D HA 0.310 4.948 4.640 -0.003 0.000 0.258 137 D C -0.949 175.506 176.300 0.258 0.000 1.252 137 D CA -0.026 54.113 54.000 0.231 0.000 0.777 137 D CB 0.943 41.791 40.800 0.081 0.000 1.339 137 D HN 0.447 nan 8.370 nan 0.000 0.422 138 N N 0.576 119.406 118.700 0.217 0.000 2.705 138 N HA -0.194 4.544 4.740 -0.003 0.000 0.255 138 N C -0.519 175.156 175.510 0.274 0.000 1.008 138 N CA 0.660 53.859 53.050 0.248 0.000 0.742 138 N CB -1.390 37.273 38.487 0.292 0.000 0.906 138 N HN 0.419 nan 8.380 nan 0.000 0.541 139 I N 0.399 121.123 120.570 0.255 0.000 2.379 139 I HA 0.073 4.241 4.170 -0.003 0.000 0.290 139 I C 0.698 176.888 176.117 0.121 0.000 1.063 139 I CA 0.408 61.822 61.300 0.190 0.000 1.351 139 I CB 0.740 38.838 38.000 0.163 0.000 1.410 139 I HN -0.022 nan 8.210 nan 0.000 0.505 140 T N 7.469 122.095 114.554 0.120 0.000 2.861 140 T HA 0.615 4.963 4.350 -0.003 0.000 0.287 140 T C -0.909 173.849 174.700 0.098 0.000 1.003 140 T CA -0.469 61.694 62.100 0.105 0.000 0.977 140 T CB 1.859 70.819 68.868 0.153 0.000 0.996 140 T HN 0.276 nan 8.240 nan 0.000 0.448 141 L N 4.939 126.206 121.223 0.073 0.000 2.491 141 L HA 0.780 5.119 4.340 -0.003 0.000 0.267 141 L C -1.093 175.854 176.870 0.128 0.000 0.971 141 L CA -0.639 54.268 54.840 0.112 0.000 0.857 141 L CB 1.252 43.359 42.059 0.079 0.000 1.226 141 L HN 0.548 nan 8.230 nan 0.000 0.408 142 V N 1.244 121.262 119.914 0.174 0.000 2.925 142 V HA 0.650 4.768 4.120 -0.003 0.000 0.311 142 V C -0.012 176.179 176.094 0.161 0.000 1.104 142 V CA -0.752 61.646 62.300 0.162 0.000 0.954 142 V CB 1.692 33.567 31.823 0.087 0.000 1.022 142 V HN 0.876 nan 8.190 nan 0.000 0.427 143 E N 0.000 120.239 120.200 0.065 0.000 2.725 143 E HA 0.000 4.348 4.350 -0.003 0.000 0.291 143 E CA 0.000 56.241 56.400 -0.265 0.000 0.976 143 E CB 0.000 29.554 29.700 -0.244 0.000 0.812 143 E HN 0.000 nan 8.360 nan 0.000 0.440