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 1dqq_1_C DATA FIRST_RESID 1 DATA SEQUENCE DIVLTQSPAT LSVTPGDSVS LScRASQSIS NNLHWYQQKS HESPRLLIKY DATA SEQUENCE ASQSISGIPS RFSGSGSGTD FTLSINSVET EDFGMYFcQQ SNSWPYTFGG DATA SEQUENCE GTKLEIKRAD AAPTVSIFPP SSEQLTSGGA SVVcFLNNFY PKDINVKWKI DATA SEQUENCE DGSERQNGVL NSWTDQDSKD STYSMSSTLT LTKDEYERHN SYTcEATHKT DATA SEQUENCE STSPIVKSFN RNEC 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 D HA 0.000 nan 4.640 nan 0.000 0.175 1 D C 0.000 176.286 176.300 -0.023 0.000 2.045 1 D CA 0.000 53.982 54.000 -0.029 0.000 0.868 1 D CB 0.000 40.790 40.800 -0.017 0.000 0.688 2 I N 2.475 123.028 120.570 -0.030 0.000 2.598 2 I HA 0.209 4.379 4.170 -0.001 0.000 0.284 2 I C -0.073 176.024 176.117 -0.032 0.000 1.140 2 I CA -0.158 61.126 61.300 -0.026 0.000 1.420 2 I CB 1.091 39.070 38.000 -0.036 0.000 1.387 2 I HN -0.036 nan 8.210 nan 0.000 0.553 3 V N 7.984 127.889 119.914 -0.015 0.000 2.435 3 V HA 0.363 4.483 4.120 -0.001 0.000 0.290 3 V C 0.094 176.185 176.094 -0.005 0.000 1.030 3 V CA -0.606 61.690 62.300 -0.007 0.000 0.881 3 V CB 1.632 33.458 31.823 0.006 0.000 0.983 3 V HN 0.445 nan 8.190 nan 0.000 0.445 4 L N 4.444 125.663 121.223 -0.007 0.000 2.280 4 L HA 0.480 4.820 4.340 -0.001 0.000 0.287 4 L C 0.093 176.980 176.870 0.029 0.000 1.023 4 L CA -0.178 54.658 54.840 -0.008 0.000 0.819 4 L CB 1.651 43.675 42.059 -0.059 0.000 1.212 4 L HN 0.577 nan 8.230 nan 0.000 0.420 5 T N 2.914 117.493 114.554 0.043 0.000 2.744 5 T HA 0.340 4.690 4.350 -0.001 0.000 0.291 5 T C -0.202 174.545 174.700 0.079 0.000 0.957 5 T CA -0.428 61.707 62.100 0.057 0.000 1.002 5 T CB 1.218 70.117 68.868 0.051 0.000 0.919 5 T HN 0.476 nan 8.240 nan 0.000 0.468 6 Q N 1.958 121.810 119.800 0.088 0.000 2.312 6 Q HA 0.652 4.991 4.340 -0.001 0.000 0.263 6 Q C -0.590 175.467 176.000 0.096 0.000 0.995 6 Q CA -0.783 55.091 55.803 0.119 0.000 0.853 6 Q CB 1.805 30.625 28.738 0.136 0.000 1.300 6 Q HN 0.815 nan 8.270 nan 0.000 0.448 7 S N 1.349 117.112 115.700 0.104 0.000 2.541 7 S HA 0.702 5.172 4.470 -0.001 0.000 0.271 7 S C -2.823 171.814 174.600 0.061 0.000 1.133 7 S CA -1.329 56.912 58.200 0.069 0.000 0.876 7 S CB 2.116 65.349 63.200 0.055 0.000 1.105 7 S HN 0.341 nan 8.310 nan 0.000 0.470 8 P HA 0.407 nan 4.420 nan 0.000 0.279 8 P C 0.783 178.102 177.300 0.031 0.000 1.276 8 P CA -0.492 62.626 63.100 0.030 0.000 0.801 8 P CB 0.759 32.471 31.700 0.019 0.000 1.127 9 A N -0.083 122.748 122.820 0.018 0.000 2.019 9 A HA 0.015 4.334 4.320 -0.001 0.000 0.219 9 A C 1.182 178.772 177.584 0.009 0.000 1.164 9 A CA 1.971 54.014 52.037 0.010 0.000 0.644 9 A CB -0.938 18.058 19.000 -0.007 0.000 0.805 9 A HN 0.688 nan 8.150 nan 0.000 0.449 10 T N -1.237 113.325 114.554 0.014 0.000 3.105 10 T HA 0.524 4.873 4.350 -0.001 0.000 0.321 10 T C -1.834 172.892 174.700 0.044 0.000 1.135 10 T CA -0.590 61.528 62.100 0.031 0.000 1.053 10 T CB 0.587 69.462 68.868 0.012 0.000 1.133 10 T HN 0.013 nan 8.240 nan 0.000 0.463 11 L N 4.073 125.336 121.223 0.066 0.000 2.305 11 L HA 0.595 4.935 4.340 -0.001 0.000 0.284 11 L C 0.269 177.215 176.870 0.127 0.000 1.013 11 L CA -0.257 54.624 54.840 0.068 0.000 0.819 11 L CB 1.999 44.073 42.059 0.026 0.000 1.227 11 L HN 0.692 nan 8.230 nan 0.000 0.417 12 S N 3.032 118.812 115.700 0.134 0.000 2.422 12 S HA 0.726 5.195 4.470 -0.001 0.000 0.298 12 S C -0.077 174.623 174.600 0.166 0.000 1.118 12 S CA -0.690 57.625 58.200 0.192 0.000 1.083 12 S CB 1.029 64.364 63.200 0.226 0.000 0.971 12 S HN 0.432 nan 8.310 nan 0.000 0.478 13 V N 0.905 120.955 119.914 0.226 0.000 3.158 13 V HA 0.810 4.929 4.120 -0.001 0.000 0.311 13 V C -0.335 175.892 176.094 0.221 0.000 1.181 13 V CA -0.864 61.546 62.300 0.183 0.000 1.054 13 V CB 1.785 33.685 31.823 0.128 0.000 1.085 13 V HN 0.578 nan 8.190 nan 0.000 0.446 14 T N 3.068 117.708 114.554 0.144 0.000 2.823 14 T HA 0.559 4.908 4.350 -0.001 0.000 0.279 14 T C -2.879 171.901 174.700 0.134 0.000 0.998 14 T CA -1.131 61.045 62.100 0.128 0.000 0.994 14 T CB 1.639 70.539 68.868 0.052 0.000 0.960 14 T HN 0.844 nan 8.240 nan 0.000 0.448 15 P HA 0.180 nan 4.420 nan 0.000 0.261 15 P C 0.863 178.181 177.300 0.030 0.000 1.183 15 P CA 0.663 63.828 63.100 0.107 0.000 0.761 15 P CB 0.524 32.305 31.700 0.136 0.000 0.785 16 G N 2.576 111.366 108.800 -0.017 0.000 2.316 16 G HA2 -0.141 3.818 3.960 -0.001 0.000 0.203 16 G HA3 -0.141 3.818 3.960 -0.001 0.000 0.203 16 G C -0.121 174.750 174.900 -0.048 0.000 0.999 16 G CA -0.358 44.723 45.100 -0.032 0.000 0.649 16 G HN 0.524 nan 8.290 nan 0.000 0.489 17 D N 1.080 121.453 120.400 -0.044 0.000 2.358 17 D HA 0.556 5.196 4.640 -0.001 0.000 0.244 17 D C 0.114 176.355 176.300 -0.098 0.000 1.163 17 D CA 0.468 54.435 54.000 -0.055 0.000 0.945 17 D CB 1.360 42.141 40.800 -0.031 0.000 1.152 17 D HN 0.141 nan 8.370 nan 0.000 0.451 18 S N 0.132 115.773 115.700 -0.098 0.000 2.475 18 S HA 0.535 5.004 4.470 -0.001 0.000 0.298 18 S C -0.284 174.237 174.600 -0.130 0.000 1.119 18 S CA -0.694 57.427 58.200 -0.132 0.000 1.085 18 S CB 1.843 64.974 63.200 -0.114 0.000 1.028 18 S HN 0.195 nan 8.310 nan 0.000 0.489 19 V N 2.046 121.855 119.914 -0.174 0.000 3.102 19 V HA 0.692 4.812 4.120 -0.001 0.000 0.312 19 V C -0.830 175.151 176.094 -0.189 0.000 1.135 19 V CA -0.507 61.694 62.300 -0.165 0.000 1.022 19 V CB 2.697 34.413 31.823 -0.178 0.000 1.056 19 V HN 0.861 nan 8.190 nan 0.000 0.436 20 S N 3.775 119.382 115.700 -0.155 0.000 2.647 20 S HA 0.661 5.130 4.470 -0.001 0.000 0.300 20 S C -0.955 173.560 174.600 -0.142 0.000 1.129 20 S CA -0.436 57.669 58.200 -0.158 0.000 1.029 20 S CB 1.124 64.263 63.200 -0.103 0.000 1.007 20 S HN 0.487 nan 8.310 nan 0.000 0.484 21 L N 2.297 123.397 121.223 -0.204 0.000 2.309 21 L HA 0.631 4.971 4.340 -0.001 0.000 0.282 21 L C 0.359 177.243 176.870 0.023 0.000 1.036 21 L CA -0.534 54.234 54.840 -0.120 0.000 0.806 21 L CB 1.764 43.691 42.059 -0.219 0.000 1.220 21 L HN 0.553 nan 8.230 nan 0.000 0.429 22 S N 1.700 117.491 115.700 0.151 0.000 2.509 22 S HA 0.549 5.019 4.470 -0.001 0.000 0.297 22 S C -0.966 173.844 174.600 0.351 0.000 1.118 22 S CA -0.501 57.842 58.200 0.237 0.000 1.074 22 S CB 1.365 64.644 63.200 0.132 0.000 1.038 22 S HN 0.731 nan 8.310 nan 0.000 0.498 23 c N 6.106 124.941 118.600 0.392 0.000 2.505 23 c HA 0.680 5.250 4.570 -0.001 0.000 0.342 23 c C -0.996 173.245 174.090 0.252 0.000 1.121 23 c CA -0.563 55.920 56.329 0.258 0.000 1.306 23 c CB -0.035 42.518 42.510 0.071 0.000 1.897 23 c HN 1.040 nan 8.230 nan 0.000 0.446 24 R N 4.253 124.851 120.500 0.162 0.000 2.439 24 R HA 0.707 5.046 4.340 -0.001 0.000 0.310 24 R C -0.213 176.153 176.300 0.110 0.000 0.955 24 R CA -0.228 55.964 56.100 0.154 0.000 0.853 24 R CB 1.921 32.280 30.300 0.099 0.000 1.171 24 R HN 0.842 nan 8.270 nan 0.000 0.449 25 A N 1.180 124.084 122.820 0.139 0.000 2.316 25 A HA 0.239 4.559 4.320 -0.001 0.000 0.284 25 A C 1.036 178.655 177.584 0.058 0.000 1.115 25 A CA -0.517 51.566 52.037 0.077 0.000 0.812 25 A CB 0.776 19.830 19.000 0.090 0.000 1.064 25 A HN 0.861 nan 8.150 nan 0.000 0.489 26 S N 0.575 116.295 115.700 0.032 0.000 2.561 26 S HA 0.105 4.575 4.470 -0.001 0.000 0.225 26 S C 0.486 175.102 174.600 0.028 0.000 0.977 26 S CA 0.525 58.741 58.200 0.027 0.000 0.926 26 S CB -0.279 62.931 63.200 0.016 0.000 0.769 26 S HN 0.732 nan 8.310 nan 0.000 0.533 27 Q N 0.141 119.962 119.800 0.034 0.000 2.511 27 Q HA 0.467 4.807 4.340 -0.001 0.000 0.289 27 Q C -1.361 174.671 176.000 0.053 0.000 1.021 27 Q CA -0.726 55.098 55.803 0.035 0.000 0.785 27 Q CB 1.859 30.614 28.738 0.027 0.000 1.472 27 Q HN 0.120 nan 8.270 nan 0.000 0.411 28 S N 1.517 117.247 115.700 0.050 0.000 2.533 28 S HA 0.223 4.693 4.470 -0.001 0.000 0.282 28 S C 0.653 175.297 174.600 0.074 0.000 1.304 28 S CA -0.146 58.093 58.200 0.066 0.000 1.063 28 S CB -0.067 63.161 63.200 0.047 0.000 0.881 28 S HN 0.578 nan 8.310 nan 0.000 0.493 29 I N -0.695 119.944 120.570 0.115 0.000 3.994 29 I HA 0.334 4.504 4.170 -0.001 0.000 0.323 29 I C 0.402 176.587 176.117 0.112 0.000 1.501 29 I CA -0.587 60.760 61.300 0.078 0.000 1.112 29 I CB -0.350 37.649 38.000 -0.002 0.000 1.254 29 I HN 0.540 nan 8.210 nan 0.000 0.495 30 S N 3.299 119.087 115.700 0.147 0.000 4.114 30 S HA -0.354 4.116 4.470 -0.001 0.000 0.618 30 S C 0.803 175.552 174.600 0.247 0.000 1.937 30 S CA 2.081 60.370 58.200 0.148 0.000 4.228 30 S CB -1.284 61.977 63.200 0.101 0.000 0.216 30 S HN 0.938 nan 8.310 nan 0.000 0.528 31 N N 1.399 120.213 118.700 0.190 0.000 2.234 31 N HA 0.258 4.998 4.740 -0.001 0.000 0.227 31 N C -0.494 175.065 175.510 0.081 0.000 1.151 31 N CA -0.160 53.022 53.050 0.220 0.000 0.865 31 N CB -0.308 38.306 38.487 0.212 0.000 1.066 31 N HN 0.485 nan 8.380 nan 0.000 0.515 32 N N 1.504 120.187 118.700 -0.028 0.000 3.254 32 N HA 0.098 4.838 4.740 -0.001 0.000 0.308 32 N C -1.307 173.800 175.510 -0.672 0.000 1.281 32 N CA -0.112 52.802 53.050 -0.226 0.000 1.212 32 N CB 0.343 38.792 38.487 -0.064 0.000 1.478 32 N HN 0.269 nan 8.380 nan 0.000 0.548 33 L N 1.711 122.323 121.223 -1.018 0.000 2.436 33 L HA 0.445 4.785 4.340 -0.001 0.000 0.268 33 L C -1.250 174.827 176.870 -1.322 0.000 0.974 33 L CA -0.534 53.592 54.840 -1.190 0.000 0.826 33 L CB 1.472 42.650 42.059 -1.469 0.000 1.291 33 L HN 0.365 nan 8.230 nan 0.000 0.406 34 H N 2.537 121.228 119.070 -0.633 0.000 2.747 34 H HA 0.370 4.926 4.556 -0.001 0.000 0.371 34 H C -1.570 173.405 175.328 -0.589 0.000 1.161 34 H CA -0.418 55.311 56.048 -0.532 0.000 1.167 34 H CB 1.683 31.127 29.762 -0.530 0.000 1.732 34 H HN 0.588 nan 8.280 nan 0.000 0.544 35 W N 1.268 122.438 121.300 -0.217 0.000 2.573 35 W HA 0.426 5.086 4.660 -0.001 0.000 0.326 35 W C -0.905 175.460 176.519 -0.257 0.000 1.049 35 W CA -0.469 56.815 57.345 -0.101 0.000 1.220 35 W CB 1.063 30.526 29.460 0.005 0.000 1.373 35 W HN 0.399 nan 8.180 nan 0.000 0.507 36 Y N 1.250 121.795 120.300 0.408 0.000 2.499 36 Y HA 0.349 4.899 4.550 -0.000 0.000 0.347 36 Y C -0.083 175.938 175.900 0.203 0.000 0.987 36 Y CA -1.335 56.925 58.100 0.267 0.000 1.044 36 Y CB 2.208 40.823 38.460 0.259 0.000 1.245 36 Y HN 0.306 nan 8.280 nan 0.000 0.461 37 Q N 2.860 122.754 119.800 0.156 0.000 2.312 37 Q HA 0.457 4.796 4.340 -0.001 0.000 0.263 37 Q C -1.576 174.389 176.000 -0.057 0.000 0.995 37 Q CA -0.858 54.806 55.803 -0.232 0.000 0.853 37 Q CB 1.953 30.491 28.738 -0.334 0.000 1.300 37 Q HN 0.808 nan 8.270 nan 0.000 0.448 38 Q N 3.214 122.964 119.800 -0.083 0.000 2.275 38 Q HA 0.371 4.711 4.340 -0.001 0.000 0.266 38 Q C -1.653 174.348 176.000 0.002 0.000 1.002 38 Q CA -0.719 55.105 55.803 0.034 0.000 0.761 38 Q CB 1.521 30.365 28.738 0.177 0.000 1.255 38 Q HN 0.437 nan 8.270 nan 0.000 0.446 39 K N 1.149 121.550 120.400 0.002 0.000 2.098 39 K HA 0.325 4.645 4.320 -0.001 0.000 0.261 39 K C -0.469 176.135 176.600 0.007 0.000 0.987 39 K CA -0.273 56.017 56.287 0.006 0.000 0.916 39 K CB 1.409 33.916 32.500 0.011 0.000 1.039 39 K HN 0.708 nan 8.250 nan 0.000 0.455 40 S N 1.885 117.562 115.700 -0.039 0.000 2.558 40 S HA -0.039 4.431 4.470 -0.001 0.000 0.291 40 S C -0.047 174.513 174.600 -0.067 0.000 1.306 40 S CA 0.244 58.381 58.200 -0.105 0.000 1.056 40 S CB -0.422 62.597 63.200 -0.302 0.000 0.836 40 S HN 0.864 nan 8.310 nan 0.000 0.504 41 H N -1.158 117.926 119.070 0.024 0.000 3.211 41 H HA -0.142 4.414 4.556 -0.000 0.000 0.240 41 H C -0.135 175.197 175.328 0.006 0.000 1.148 41 H CA 1.139 57.195 56.048 0.013 0.000 1.160 41 H CB -1.433 28.340 29.762 0.017 0.000 1.232 41 H HN 0.815 nan 8.280 nan 0.000 0.321 42 E N 0.980 121.245 120.200 0.109 0.000 2.336 42 E HA 0.421 4.771 4.350 -0.001 0.000 0.267 42 E C -0.159 176.454 176.600 0.022 0.000 0.906 42 E CA -0.353 56.081 56.400 0.056 0.000 0.781 42 E CB 1.912 31.638 29.700 0.043 0.000 1.261 42 E HN 0.248 nan 8.360 nan 0.000 0.436 43 S N 1.100 116.803 115.700 0.005 0.000 2.592 43 S HA 0.376 4.845 4.470 -0.001 0.000 0.271 43 S C -2.386 172.202 174.600 -0.019 0.000 1.326 43 S CA -1.271 56.914 58.200 -0.026 0.000 1.024 43 S CB 0.556 63.742 63.200 -0.023 0.000 0.921 43 S HN 0.168 nan 8.310 nan 0.000 0.527 44 P HA 0.185 nan 4.420 nan 0.000 0.269 44 P C -0.541 176.816 177.300 0.095 0.000 1.211 44 P CA -0.175 62.917 63.100 -0.013 0.000 0.781 44 P CB 0.360 31.932 31.700 -0.214 0.000 0.877 45 R N 2.144 122.763 120.500 0.199 0.000 2.532 45 R HA 0.408 4.748 4.340 -0.001 0.000 0.297 45 R C -1.225 175.216 176.300 0.235 0.000 0.984 45 R CA -1.041 55.161 56.100 0.171 0.000 0.884 45 R CB 0.701 31.027 30.300 0.044 0.000 1.182 45 R HN 0.313 nan 8.270 nan 0.000 0.442 46 L N 5.711 127.035 121.223 0.169 0.000 2.410 46 L HA 0.149 4.489 4.340 -0.001 0.000 0.273 46 L C -0.051 176.745 176.870 -0.122 0.000 1.144 46 L CA 0.634 55.401 54.840 -0.122 0.000 0.863 46 L CB 0.784 42.776 42.059 -0.113 0.000 1.140 46 L HN 0.845 nan 8.230 nan 0.000 0.463 47 L N 5.226 126.358 121.223 -0.150 0.000 2.433 47 L HA 0.312 4.652 4.340 -0.001 0.000 0.200 47 L C -0.081 176.763 176.870 -0.043 0.000 1.059 47 L CA 0.043 54.797 54.840 -0.142 0.000 0.835 47 L CB 0.162 42.109 42.059 -0.188 0.000 1.076 47 L HN 0.419 nan 8.230 nan 0.000 0.481 48 I N 1.056 121.646 120.570 0.033 0.000 2.569 48 I HA 0.240 4.410 4.170 -0.001 0.000 0.290 48 I C -0.673 175.504 176.117 0.099 0.000 1.088 48 I CA -0.477 60.888 61.300 0.109 0.000 1.047 48 I CB 1.953 40.078 38.000 0.208 0.000 1.237 48 I HN 0.157 nan 8.210 nan 0.000 0.421 49 K N 4.764 125.234 120.400 0.118 0.000 2.207 49 K HA 0.575 4.895 4.320 -0.001 0.000 0.255 49 K C -1.174 175.569 176.600 0.237 0.000 0.941 49 K CA -0.533 55.866 56.287 0.186 0.000 0.825 49 K CB 1.317 33.892 32.500 0.124 0.000 1.119 49 K HN 0.356 nan 8.250 nan 0.000 0.430 50 Y N 1.651 122.036 120.300 0.142 0.000 3.125 50 Y HA -0.320 4.229 4.550 -0.000 0.000 0.200 50 Y C 1.043 176.948 175.900 0.009 0.000 1.373 50 Y CA 1.009 59.089 58.100 -0.032 0.000 1.180 50 Y CB -2.336 36.169 38.460 0.074 0.000 1.381 50 Y HN 1.090 nan 8.280 nan 0.000 0.501 51 A N -1.382 121.467 122.820 0.049 0.000 2.617 51 A HA -0.386 3.934 4.320 -0.001 0.000 0.236 51 A C 1.629 179.370 177.584 0.261 0.000 0.514 51 A CA 2.853 55.029 52.037 0.231 0.000 1.126 51 A CB -1.998 17.207 19.000 0.342 0.000 1.393 51 A HN 1.800 nan 8.150 nan 0.000 0.693 52 S N -1.589 114.233 115.700 0.203 0.000 2.904 52 S HA 0.399 4.869 4.470 -0.001 0.000 0.260 52 S C -0.067 174.613 174.600 0.133 0.000 1.000 52 S CA 0.447 58.740 58.200 0.156 0.000 1.274 52 S CB 0.004 63.279 63.200 0.125 0.000 1.196 52 S HN 0.733 nan 8.310 nan 0.000 0.678 53 Q N 2.961 122.855 119.800 0.157 0.000 2.288 53 Q HA 0.486 4.825 4.340 -0.001 0.000 0.258 53 Q C 0.031 176.098 176.000 0.112 0.000 0.957 53 Q CA -0.281 55.602 55.803 0.134 0.000 0.919 53 Q CB 1.258 30.099 28.738 0.173 0.000 1.185 53 Q HN 0.589 nan 8.270 nan 0.000 0.408 54 S N 2.644 118.395 115.700 0.085 0.000 2.592 54 S HA 0.417 4.887 4.470 -0.001 0.000 0.271 54 S C 0.052 174.687 174.600 0.059 0.000 1.326 54 S CA -0.674 57.568 58.200 0.071 0.000 1.024 54 S CB 0.706 63.944 63.200 0.062 0.000 0.921 54 S HN 0.437 nan 8.310 nan 0.000 0.527 55 I N 1.964 122.559 120.570 0.042 0.000 2.404 55 I HA 0.320 4.490 4.170 -0.001 0.000 0.293 55 I C 0.751 176.883 176.117 0.025 0.000 0.992 55 I CA -0.554 60.763 61.300 0.027 0.000 1.149 55 I CB 1.273 39.274 38.000 0.002 0.000 1.315 55 I HN 0.842 nan 8.210 nan 0.000 0.446 56 S N 3.968 119.684 115.700 0.026 0.000 2.575 56 S HA 0.287 4.757 4.470 -0.001 0.000 0.295 56 S C 1.227 175.840 174.600 0.021 0.000 1.267 56 S CA 1.129 59.344 58.200 0.025 0.000 1.074 56 S CB -0.098 63.116 63.200 0.024 0.000 0.829 56 S HN 1.159 nan 8.310 nan 0.000 0.497 57 G N 4.163 112.978 108.800 0.025 0.000 2.213 57 G HA2 -0.196 3.764 3.960 -0.001 0.000 0.236 57 G HA3 -0.196 3.764 3.960 -0.001 0.000 0.236 57 G C 0.111 175.027 174.900 0.027 0.000 0.991 57 G CA 0.028 45.143 45.100 0.024 0.000 0.629 57 G HN 0.677 nan 8.290 nan 0.000 0.517 58 I N 2.700 123.283 120.570 0.023 0.000 2.396 58 I HA 0.289 4.459 4.170 -0.001 0.000 0.289 58 I C -1.576 174.606 176.117 0.108 0.000 1.056 58 I CA -2.638 58.675 61.300 0.021 0.000 1.365 58 I CB 0.245 38.225 38.000 -0.033 0.000 1.407 58 I HN -0.096 nan 8.210 nan 0.000 0.509 59 P HA -0.042 nan 4.420 nan 0.000 0.264 59 P C 1.030 178.458 177.300 0.214 0.000 1.173 59 P CA 0.260 63.483 63.100 0.204 0.000 0.761 59 P CB 0.478 32.337 31.700 0.265 0.000 0.794 60 S N 3.461 119.225 115.700 0.106 0.000 2.419 60 S HA -0.231 4.239 4.470 -0.001 0.000 0.233 60 S C 1.443 176.059 174.600 0.026 0.000 1.016 60 S CA 0.867 59.107 58.200 0.067 0.000 0.974 60 S CB -0.710 62.507 63.200 0.029 0.000 0.786 60 S HN 0.589 nan 8.310 nan 0.000 0.492 61 R N 0.094 120.568 120.500 -0.043 0.000 2.341 61 R HA 0.081 4.421 4.340 -0.001 0.000 0.213 61 R C -0.572 175.531 176.300 -0.328 0.000 1.082 61 R CA 0.445 56.422 56.100 -0.204 0.000 1.017 61 R CB -0.720 29.399 30.300 -0.302 0.000 0.860 61 R HN 0.404 nan 8.270 nan 0.000 0.473 62 F N 1.751 121.668 119.950 -0.055 0.000 2.415 62 F HA 0.324 4.851 4.527 -0.001 0.000 0.348 62 F C 0.435 176.194 175.800 -0.069 0.000 1.119 62 F CA -0.280 57.677 58.000 -0.072 0.000 1.069 62 F CB 1.745 40.726 39.000 -0.033 0.000 1.124 62 F HN 0.082 nan 8.300 nan 0.000 0.472 63 S N 1.545 117.280 115.700 0.057 0.000 2.588 63 S HA 0.958 5.427 4.470 -0.001 0.000 0.269 63 S C -0.802 173.766 174.600 -0.052 0.000 1.157 63 S CA -0.711 57.498 58.200 0.016 0.000 0.824 63 S CB 1.778 64.972 63.200 -0.009 0.000 1.126 63 S HN 0.967 nan 8.310 nan 0.000 0.464 64 G N -0.018 108.780 108.800 -0.004 0.000 2.690 64 G HA2 0.804 4.764 3.960 -0.001 0.000 0.291 64 G HA3 0.804 4.764 3.960 -0.001 0.000 0.291 64 G C -0.983 173.973 174.900 0.094 0.000 1.403 64 G CA -0.260 44.844 45.100 0.006 0.000 0.864 64 G HN 1.794 nan 8.290 nan 0.000 0.480 65 S N -1.646 114.142 115.700 0.146 0.000 2.615 65 S HA 0.966 5.435 4.470 -0.001 0.000 0.269 65 S C -0.139 174.560 174.600 0.164 0.000 1.161 65 S CA 0.034 58.312 58.200 0.131 0.000 0.817 65 S CB 1.615 64.844 63.200 0.048 0.000 1.131 65 S HN 2.740 nan 8.310 nan 0.000 0.467 66 G N -0.247 108.583 108.800 0.050 0.000 2.392 66 G HA2 0.442 4.401 3.960 -0.001 0.000 0.677 66 G HA3 0.442 4.401 3.960 -0.001 0.000 0.677 66 G C -0.957 173.795 174.900 -0.246 0.000 1.334 66 G CA -0.269 44.706 45.100 -0.208 0.000 0.961 66 G HN 1.607 nan 8.290 nan 0.000 0.616 67 S N -0.848 114.498 115.700 -0.591 0.000 2.578 67 S HA 0.812 5.282 4.470 -0.001 0.000 0.285 67 S C 0.789 175.206 174.600 -0.304 0.000 1.126 67 S CA 1.120 59.170 58.200 -0.250 0.000 0.878 67 S CB 1.106 64.286 63.200 -0.033 0.000 1.091 67 S HN 2.885 nan 8.310 nan 0.000 0.450 68 G N 2.204 110.988 108.800 -0.027 0.000 4.794 68 G HA2 -0.301 3.659 3.960 -0.001 0.000 0.275 68 G HA3 -0.301 3.659 3.960 -0.001 0.000 0.275 68 G C 0.809 175.751 174.900 0.071 0.000 1.648 68 G CA 1.267 46.367 45.100 0.001 0.000 1.154 68 G HN 1.758 nan 8.290 nan 0.000 0.680 69 T N -2.837 111.673 114.554 -0.073 0.000 3.028 69 T HA 0.431 4.781 4.350 -0.001 0.000 0.262 69 T C -0.135 174.564 174.700 -0.002 0.000 0.916 69 T CA 1.134 63.275 62.100 0.068 0.000 0.873 69 T CB 1.054 69.946 68.868 0.040 0.000 1.232 69 T HN 0.403 nan 8.240 nan 0.000 0.529 70 D N 1.018 121.227 120.400 -0.318 0.000 2.349 70 D HA 0.647 5.287 4.640 -0.001 0.000 0.232 70 D C -1.416 174.575 176.300 -0.515 0.000 1.071 70 D CA -0.384 53.474 54.000 -0.236 0.000 0.832 70 D CB 0.769 41.482 40.800 -0.146 0.000 1.086 70 D HN 0.222 nan 8.370 nan 0.000 0.504 71 F N 0.557 120.575 119.950 0.114 0.000 2.577 71 F HA 0.587 5.114 4.527 -0.000 0.000 0.318 71 F C 0.476 176.447 175.800 0.285 0.000 1.065 71 F CA -0.702 57.419 58.000 0.201 0.000 0.929 71 F CB 2.309 41.447 39.000 0.230 0.000 1.237 71 F HN -0.069 nan 8.300 nan 0.000 0.468 72 T N 2.916 117.707 114.554 0.395 0.000 2.921 72 T HA 0.487 4.837 4.350 -0.001 0.000 0.297 72 T C -1.664 172.953 174.700 -0.137 0.000 1.013 72 T CA -0.448 61.739 62.100 0.144 0.000 0.990 72 T CB 1.714 70.599 68.868 0.029 0.000 1.023 72 T HN 0.436 nan 8.240 nan 0.000 0.447 73 L N 3.241 124.105 121.223 -0.600 0.000 2.280 73 L HA 0.693 5.033 4.340 -0.001 0.000 0.287 73 L C -0.409 176.160 176.870 -0.501 0.000 1.023 73 L CA 0.092 54.364 54.840 -0.948 0.000 0.819 73 L CB 1.088 42.035 42.059 -1.854 0.000 1.212 73 L HN 0.582 nan 8.230 nan 0.000 0.420 74 S N 6.204 121.705 115.700 -0.332 0.000 2.475 74 S HA 0.676 5.146 4.470 -0.001 0.000 0.298 74 S C -0.320 174.102 174.600 -0.297 0.000 1.119 74 S CA -0.398 57.645 58.200 -0.261 0.000 1.085 74 S CB 1.121 64.215 63.200 -0.176 0.000 1.028 74 S HN 0.515 nan 8.310 nan 0.000 0.489 75 I N 3.168 123.527 120.570 -0.352 0.000 2.466 75 I HA 0.260 4.429 4.170 -0.001 0.000 0.279 75 I C -0.647 175.249 176.117 -0.368 0.000 1.033 75 I CA -0.459 60.542 61.300 -0.499 0.000 1.123 75 I CB 1.102 38.745 38.000 -0.595 0.000 1.237 75 I HN 0.566 nan 8.210 nan 0.000 0.460 76 N N 4.177 122.686 118.700 -0.319 0.000 2.408 76 N HA 0.164 4.904 4.740 -0.001 0.000 0.257 76 N C 0.141 175.522 175.510 -0.216 0.000 1.064 76 N CA -0.119 52.799 53.050 -0.219 0.000 0.952 76 N CB 0.915 39.304 38.487 -0.163 0.000 1.093 76 N HN 0.598 nan 8.380 nan 0.000 0.490 77 S N 1.187 116.782 115.700 -0.175 0.000 3.866 77 S HA -0.149 4.320 4.470 -0.001 0.000 0.427 77 S C 0.017 174.506 174.600 -0.185 0.000 0.891 77 S CA -0.499 57.614 58.200 -0.145 0.000 1.275 77 S CB -1.186 61.947 63.200 -0.112 0.000 0.872 77 S HN 0.369 nan 8.310 nan 0.000 0.562 78 V N 3.433 123.217 119.914 -0.218 0.000 2.928 78 V HA 0.127 4.246 4.120 -0.001 0.000 0.307 78 V C 1.001 176.973 176.094 -0.203 0.000 1.105 78 V CA 0.748 62.879 62.300 -0.281 0.000 1.223 78 V CB 0.626 32.251 31.823 -0.330 0.000 0.930 78 V HN 0.677 nan 8.190 nan 0.000 0.499 79 E N 1.556 121.624 120.200 -0.219 0.000 2.299 79 E HA 0.276 4.626 4.350 -0.001 0.000 0.265 79 E C 0.970 177.531 176.600 -0.064 0.000 0.911 79 E CA 0.101 56.448 56.400 -0.088 0.000 0.789 79 E CB 1.727 31.405 29.700 -0.038 0.000 1.246 79 E HN 0.844 nan 8.360 nan 0.000 0.427 80 T N -1.352 113.299 114.554 0.161 0.000 2.760 80 T HA -0.276 4.073 4.350 -0.001 0.000 0.269 80 T C 1.368 176.287 174.700 0.363 0.000 1.047 80 T CA 1.947 64.297 62.100 0.417 0.000 1.139 80 T CB -0.297 68.722 68.868 0.250 0.000 0.855 80 T HN 0.683 nan 8.240 nan 0.000 0.471 81 E N 0.956 121.253 120.200 0.162 0.000 2.481 81 E HA -0.045 4.304 4.350 -0.001 0.000 0.195 81 E C 1.013 177.689 176.600 0.127 0.000 1.047 81 E CA 0.563 57.051 56.400 0.146 0.000 0.867 81 E CB -0.115 29.649 29.700 0.107 0.000 0.858 81 E HN 0.432 nan 8.360 nan 0.000 0.513 82 D N 0.584 120.992 120.400 0.015 0.000 2.333 82 D HA 0.022 4.662 4.640 -0.001 0.000 0.208 82 D C -0.164 176.177 176.300 0.069 0.000 0.984 82 D CA 0.178 54.216 54.000 0.063 0.000 0.873 82 D CB -0.085 40.675 40.800 -0.066 0.000 0.935 82 D HN 0.163 nan 8.370 nan 0.000 0.521 83 F N 1.040 121.101 119.950 0.185 0.000 2.578 83 F HA 0.371 4.898 4.527 -0.000 0.000 0.376 83 F C 1.658 177.546 175.800 0.146 0.000 1.085 83 F CA 0.604 58.708 58.000 0.173 0.000 1.260 83 F CB 0.858 39.917 39.000 0.100 0.000 1.095 83 F HN -0.053 nan 8.300 nan 0.000 0.573 84 G N 2.739 111.734 108.800 0.325 0.000 2.368 84 G HA2 0.240 4.199 3.960 -0.001 0.000 0.269 84 G HA3 0.240 4.199 3.960 -0.001 0.000 0.269 84 G C -1.604 173.343 174.900 0.079 0.000 1.291 84 G CA -1.165 44.017 45.100 0.137 0.000 0.903 84 G HN 0.223 nan 8.290 nan 0.000 0.483 85 M N 0.101 119.649 119.600 -0.085 0.000 2.367 85 M HA 0.614 5.094 4.480 -0.001 0.000 0.339 85 M C -1.367 174.663 176.300 -0.450 0.000 1.177 85 M CA -0.545 54.644 55.300 -0.185 0.000 1.068 85 M CB 1.058 33.556 32.600 -0.171 0.000 1.602 85 M HN 0.498 nan 8.290 nan 0.000 0.457 86 Y N 1.874 122.015 120.300 -0.265 0.000 2.338 86 Y HA 0.574 5.124 4.550 -0.000 0.000 0.333 86 Y C -0.938 174.866 175.900 -0.160 0.000 0.968 86 Y CA -0.480 57.604 58.100 -0.026 0.000 1.123 86 Y CB 1.478 40.009 38.460 0.119 0.000 1.165 86 Y HN 0.459 nan 8.280 nan 0.000 0.452 87 F N 1.993 122.195 119.950 0.421 0.000 2.561 87 F HA 0.705 5.232 4.527 -0.001 0.000 0.321 87 F C -0.069 175.863 175.800 0.221 0.000 1.065 87 F CA -1.206 56.985 58.000 0.317 0.000 0.934 87 F CB 1.407 40.568 39.000 0.267 0.000 1.215 87 F HN 0.519 nan 8.300 nan 0.000 0.471 88 c N 1.027 119.678 118.600 0.085 0.000 2.562 88 c HA 0.878 5.447 4.570 -0.001 0.000 0.332 88 c C -0.880 173.092 174.090 -0.196 0.000 1.201 88 c CA -0.593 55.447 56.329 -0.482 0.000 1.803 88 c CB 1.607 43.446 42.510 -1.119 0.000 2.328 88 c HN 0.876 nan 8.230 nan 0.000 0.500 89 Q N 1.553 121.137 119.800 -0.360 0.000 2.320 89 Q HA 0.443 4.783 4.340 -0.001 0.000 0.272 89 Q C -1.703 174.001 176.000 -0.495 0.000 1.023 89 Q CA 0.010 55.539 55.803 -0.457 0.000 0.855 89 Q CB 2.422 30.775 28.738 -0.642 0.000 1.367 89 Q HN 1.010 nan 8.270 nan 0.000 0.406 90 Q N 0.710 120.217 119.800 -0.490 0.000 2.245 90 Q HA 0.585 4.925 4.340 -0.001 0.000 0.256 90 Q C -0.408 175.258 176.000 -0.555 0.000 0.942 90 Q CA -0.367 55.144 55.803 -0.486 0.000 0.896 90 Q CB 1.818 30.335 28.738 -0.369 0.000 1.272 90 Q HN 0.527 nan 8.270 nan 0.000 0.442 91 S N 0.796 116.131 115.700 -0.608 0.000 2.754 91 S HA 0.147 4.616 4.470 -0.001 0.000 0.247 91 S C 0.416 174.792 174.600 -0.373 0.000 1.031 91 S CA -0.397 57.158 58.200 -1.075 0.000 1.014 91 S CB -0.277 62.396 63.200 -0.879 0.000 0.918 91 S HN 0.719 nan 8.310 nan 0.000 0.519 92 N N 2.677 121.275 118.700 -0.170 0.000 2.109 92 N HA -0.054 4.686 4.740 -0.001 0.000 0.188 92 N C 0.503 176.091 175.510 0.130 0.000 1.034 92 N CA 1.525 54.578 53.050 0.004 0.000 0.846 92 N CB 0.226 38.703 38.487 -0.017 0.000 1.010 92 N HN 0.635 nan 8.380 nan 0.000 0.425 93 S N -1.510 114.289 115.700 0.165 0.000 2.569 93 S HA 0.287 4.756 4.470 -0.001 0.000 0.280 93 S C -1.023 173.785 174.600 0.346 0.000 1.111 93 S CA -0.900 57.446 58.200 0.242 0.000 0.887 93 S CB 1.445 64.729 63.200 0.139 0.000 1.095 93 S HN 0.291 nan 8.310 nan 0.000 0.476 94 W N 3.864 125.239 121.300 0.125 0.000 2.272 94 W HA 0.396 5.055 4.660 -0.001 0.000 0.318 94 W C -2.355 174.180 176.519 0.026 0.000 1.255 94 W CA -1.639 55.726 57.345 0.033 0.000 1.200 94 W CB 1.119 30.538 29.460 -0.069 0.000 1.170 94 W HN 0.620 nan 8.180 nan 0.000 0.549 95 P HA 0.130 nan 4.420 nan 0.000 0.278 95 P C -1.005 175.953 177.300 -0.570 0.000 1.238 95 P CA -0.008 62.328 63.100 -1.274 0.000 0.794 95 P CB 1.042 32.151 31.700 -0.985 0.000 0.955 96 Y N 0.335 120.145 120.300 -0.817 0.000 2.480 96 Y HA 0.219 4.769 4.550 -0.001 0.000 0.338 96 Y C 1.566 177.207 175.900 -0.431 0.000 1.220 96 Y CA -0.049 57.788 58.100 -0.440 0.000 1.430 96 Y CB 0.918 39.179 38.460 -0.331 0.000 1.311 96 Y HN 0.360 nan 8.280 nan 0.000 0.575 97 T N 3.028 117.443 114.554 -0.232 0.000 2.896 97 T HA 0.570 4.920 4.350 -0.001 0.000 0.297 97 T C -1.311 173.196 174.700 -0.322 0.000 1.108 97 T CA -0.616 61.366 62.100 -0.196 0.000 1.004 97 T CB 0.720 69.522 68.868 -0.109 0.000 1.159 97 T HN 0.347 nan 8.240 nan 0.000 0.499 98 F N 0.939 120.834 119.950 -0.091 0.000 2.483 98 F HA 0.698 5.225 4.527 -0.000 0.000 0.329 98 F C 1.261 177.052 175.800 -0.016 0.000 1.064 98 F CA -0.473 57.486 58.000 -0.069 0.000 0.986 98 F CB 1.470 40.400 39.000 -0.118 0.000 1.218 98 F HN 0.743 nan 8.300 nan 0.000 0.484 99 G N -0.112 108.826 108.800 0.229 0.000 2.580 99 G HA2 0.393 4.352 3.960 -0.001 0.000 0.278 99 G HA3 0.393 4.352 3.960 -0.001 0.000 0.278 99 G C 0.931 176.004 174.900 0.288 0.000 1.212 99 G CA -0.313 44.893 45.100 0.176 0.000 0.939 99 G HN 0.926 nan 8.290 nan 0.000 0.513 100 G N -1.299 107.621 108.800 0.201 0.000 2.679 100 G HA2 0.451 4.410 3.960 -0.001 0.000 0.212 100 G HA3 0.451 4.410 3.960 -0.001 0.000 0.212 100 G C 1.041 176.074 174.900 0.221 0.000 1.137 100 G CA 0.971 46.194 45.100 0.204 0.000 0.787 100 G HN 1.961 nan 8.290 nan 0.000 0.534 101 G N -1.611 107.280 108.800 0.152 0.000 2.716 101 G HA2 0.058 4.018 3.960 -0.001 0.000 0.686 101 G HA3 0.058 4.018 3.960 -0.001 0.000 0.686 101 G C -0.457 174.358 174.900 -0.142 0.000 1.337 101 G CA -0.292 44.645 45.100 -0.271 0.000 0.829 101 G HN 0.581 nan 8.290 nan 0.000 0.599 102 T N 1.956 116.436 114.554 -0.124 0.000 2.841 102 T HA 0.568 4.918 4.350 -0.001 0.000 0.283 102 T C 0.246 174.960 174.700 0.024 0.000 1.000 102 T CA -0.578 61.525 62.100 0.004 0.000 0.977 102 T CB 1.713 70.631 68.868 0.083 0.000 0.979 102 T HN 0.704 nan 8.240 nan 0.000 0.446 103 K N 2.982 123.408 120.400 0.042 0.000 2.211 103 K HA 0.473 4.792 4.320 -0.001 0.000 0.275 103 K C -1.053 175.644 176.600 0.161 0.000 1.024 103 K CA -0.775 55.569 56.287 0.095 0.000 0.887 103 K CB 0.594 33.132 32.500 0.063 0.000 1.084 103 K HN 0.301 nan 8.250 nan 0.000 0.463 104 L N 5.587 126.964 121.223 0.257 0.000 2.264 104 L HA 0.264 4.603 4.340 -0.001 0.000 0.287 104 L C -0.687 176.461 176.870 0.464 0.000 1.039 104 L CA 0.154 55.169 54.840 0.291 0.000 0.829 104 L CB 0.706 42.914 42.059 0.249 0.000 1.211 104 L HN 0.732 nan 8.230 nan 0.000 0.427 105 E N 3.830 124.271 120.200 0.401 0.000 2.299 105 E HA 0.615 4.964 4.350 -0.001 0.000 0.260 105 E C -1.011 175.695 176.600 0.177 0.000 0.944 105 E CA -1.041 55.541 56.400 0.303 0.000 0.815 105 E CB 1.544 31.403 29.700 0.264 0.000 1.252 105 E HN 0.348 nan 8.360 nan 0.000 0.418 106 I N 1.739 122.125 120.570 -0.306 0.000 2.371 106 I HA 0.152 4.322 4.170 -0.001 0.000 0.290 106 I C 0.381 176.442 176.117 -0.094 0.000 1.028 106 I CA -0.314 60.729 61.300 -0.427 0.000 1.345 106 I CB 0.756 38.320 38.000 -0.726 0.000 1.407 106 I HN 0.407 nan 8.210 nan 0.000 0.501 107 K N 7.750 128.142 120.400 -0.013 0.000 2.174 107 K HA 0.559 4.879 4.320 -0.001 0.000 0.275 107 K C -0.308 176.139 176.600 -0.255 0.000 1.015 107 K CA -0.384 55.889 56.287 -0.025 0.000 0.933 107 K CB 0.968 33.517 32.500 0.082 0.000 1.025 107 K HN 0.874 nan 8.250 nan 0.000 0.463 108 R N 0.760 120.909 120.500 -0.585 0.000 2.795 108 R HA 0.625 4.964 4.340 -0.001 0.000 0.268 108 R C -1.155 174.888 176.300 -0.428 0.000 1.041 108 R CA -1.013 54.783 56.100 -0.505 0.000 0.927 108 R CB 0.529 30.487 30.300 -0.570 0.000 1.235 108 R HN 0.414 nan 8.270 nan 0.000 0.463 109 A N 1.225 123.916 122.820 -0.215 0.000 2.477 109 A HA 0.198 4.517 4.320 -0.001 0.000 0.246 109 A C -0.539 177.065 177.584 0.033 0.000 1.078 109 A CA -0.244 51.758 52.037 -0.057 0.000 0.770 109 A CB -0.142 18.844 19.000 -0.024 0.000 1.011 109 A HN 0.657 nan 8.150 nan 0.000 0.494 110 D N 0.581 121.095 120.400 0.189 0.000 2.478 110 D HA 0.389 5.029 4.640 -0.001 0.000 0.234 110 D C 0.199 176.661 176.300 0.270 0.000 1.154 110 D CA 1.615 55.827 54.000 0.353 0.000 0.874 110 D CB 0.746 41.718 40.800 0.287 0.000 1.198 110 D HN 0.771 nan 8.370 nan 0.000 0.455 111 A N 0.786 123.817 122.820 0.352 0.000 2.427 111 A HA 0.667 4.987 4.320 -0.001 0.000 0.298 111 A C -0.534 177.168 177.584 0.197 0.000 1.036 111 A CA -0.652 51.523 52.037 0.228 0.000 0.701 111 A CB 1.533 20.637 19.000 0.174 0.000 1.250 111 A HN 0.546 nan 8.150 nan 0.000 0.412 112 A N 3.563 126.460 122.820 0.129 0.000 2.371 112 A HA 0.744 5.064 4.320 -0.001 0.000 0.257 112 A C -2.195 175.397 177.584 0.015 0.000 1.089 112 A CA -1.315 50.746 52.037 0.041 0.000 0.794 112 A CB -0.242 18.801 19.000 0.072 0.000 1.029 112 A HN 0.615 nan 8.150 nan 0.000 0.488 113 P HA 0.206 nan 4.420 nan 0.000 0.274 113 P C -0.524 176.799 177.300 0.038 0.000 1.231 113 P CA 0.004 63.124 63.100 0.033 0.000 0.790 113 P CB 0.761 32.352 31.700 -0.182 0.000 0.951 114 T N 1.697 116.304 114.554 0.088 0.000 2.733 114 T HA 0.305 4.655 4.350 -0.001 0.000 0.294 114 T C 0.055 174.802 174.700 0.079 0.000 0.956 114 T CA -0.294 61.847 62.100 0.068 0.000 0.987 114 T CB 0.275 69.188 68.868 0.075 0.000 0.920 114 T HN 0.090 nan 8.240 nan 0.000 0.470 115 V N 3.680 123.617 119.914 0.039 0.000 2.427 115 V HA 0.595 4.714 4.120 -0.001 0.000 0.286 115 V C 0.093 176.204 176.094 0.028 0.000 1.034 115 V CA -0.639 61.678 62.300 0.029 0.000 0.893 115 V CB 1.677 33.475 31.823 -0.042 0.000 0.982 115 V HN 0.912 nan 8.190 nan 0.000 0.452 116 S N 4.882 120.627 115.700 0.075 0.000 2.538 116 S HA 0.694 5.164 4.470 -0.001 0.000 0.288 116 S C -0.673 173.832 174.600 -0.159 0.000 1.108 116 S CA -0.418 57.766 58.200 -0.026 0.000 0.971 116 S CB 1.952 65.269 63.200 0.194 0.000 1.041 116 S HN 0.692 nan 8.310 nan 0.000 0.483 117 I N 2.675 122.988 120.570 -0.428 0.000 2.530 117 I HA 0.693 4.863 4.170 -0.001 0.000 0.297 117 I C -1.914 173.781 176.117 -0.702 0.000 1.011 117 I CA -1.085 60.037 61.300 -0.296 0.000 1.107 117 I CB 1.038 39.035 38.000 -0.005 0.000 1.285 117 I HN 0.572 nan 8.210 nan 0.000 0.436 118 F N 7.149 127.098 119.950 -0.002 0.000 2.547 118 F HA 0.560 5.087 4.527 -0.001 0.000 0.316 118 F C -2.270 173.377 175.800 -0.254 0.000 1.121 118 F CA -1.946 55.972 58.000 -0.136 0.000 0.911 118 F CB 1.599 40.545 39.000 -0.090 0.000 1.179 118 F HN 0.249 nan 8.300 nan 0.000 0.443 119 P HA 0.311 nan 4.420 nan 0.000 0.277 119 P C -2.763 174.383 177.300 -0.258 0.000 1.271 119 P CA -1.775 60.991 63.100 -0.556 0.000 0.795 119 P CB 0.358 31.478 31.700 -0.966 0.000 1.101 120 P HA 0.041 nan 4.420 nan 0.000 0.269 120 P C 0.199 177.388 177.300 -0.186 0.000 1.209 120 P CA 0.283 63.194 63.100 -0.314 0.000 0.776 120 P CB 0.108 31.463 31.700 -0.575 0.000 0.876 121 S N 0.525 116.144 115.700 -0.134 0.000 2.603 121 S HA 0.116 4.585 4.470 -0.001 0.000 0.268 121 S C 1.364 175.924 174.600 -0.066 0.000 1.317 121 S CA 0.085 58.236 58.200 -0.082 0.000 1.012 121 S CB 0.477 63.636 63.200 -0.068 0.000 0.926 121 S HN 0.464 nan 8.310 nan 0.000 0.539 122 S N 1.059 116.737 115.700 -0.037 0.000 2.399 122 S HA -0.148 4.321 4.470 -0.001 0.000 0.231 122 S C 1.347 175.933 174.600 -0.023 0.000 1.022 122 S CA 1.088 59.277 58.200 -0.019 0.000 0.983 122 S CB -0.732 62.464 63.200 -0.006 0.000 0.803 122 S HN 0.795 nan 8.310 nan 0.000 0.480 123 E N 1.737 121.919 120.200 -0.030 0.000 2.031 123 E HA -0.180 4.170 4.350 -0.001 0.000 0.193 123 E C 2.275 178.853 176.600 -0.036 0.000 0.994 123 E CA 1.541 57.924 56.400 -0.029 0.000 0.800 123 E CB -0.392 29.290 29.700 -0.031 0.000 0.752 123 E HN 0.760 nan 8.360 nan 0.000 0.447 124 Q N 0.298 120.066 119.800 -0.053 0.000 2.084 124 Q HA -0.163 4.177 4.340 -0.001 0.000 0.202 124 Q C 2.128 178.093 176.000 -0.059 0.000 0.978 124 Q CA 1.106 56.870 55.803 -0.064 0.000 0.844 124 Q CB -0.097 28.584 28.738 -0.094 0.000 0.898 124 Q HN 0.289 nan 8.270 nan 0.000 0.426 125 L N 0.019 121.207 121.223 -0.058 0.000 2.042 125 L HA -0.200 4.139 4.340 -0.001 0.000 0.210 125 L C 2.491 179.356 176.870 -0.008 0.000 1.076 125 L CA 1.649 56.471 54.840 -0.030 0.000 0.749 125 L CB -0.640 41.416 42.059 -0.004 0.000 0.893 125 L HN 0.279 nan 8.230 nan 0.000 0.432 126 T N -0.869 113.680 114.554 -0.009 0.000 2.778 126 T HA -0.172 4.178 4.350 -0.001 0.000 0.269 126 T C 1.884 176.581 174.700 -0.006 0.000 1.050 126 T CA 1.675 63.773 62.100 -0.003 0.000 1.137 126 T CB -0.222 68.642 68.868 -0.006 0.000 0.860 126 T HN 0.539 nan 8.240 nan 0.000 0.468 127 S N -0.117 115.574 115.700 -0.014 0.000 2.593 127 S HA 0.390 4.860 4.470 -0.001 0.000 0.217 127 S C 1.720 176.312 174.600 -0.013 0.000 0.966 127 S CA 0.550 58.741 58.200 -0.015 0.000 0.914 127 S CB 0.046 63.234 63.200 -0.021 0.000 0.776 127 S HN 0.696 nan 8.310 nan 0.000 0.523 128 G N -0.230 108.564 108.800 -0.010 0.000 2.176 128 G HA2 -0.047 3.913 3.960 -0.001 0.000 0.232 128 G HA3 -0.047 3.913 3.960 -0.001 0.000 0.232 128 G C 0.310 175.202 174.900 -0.013 0.000 0.986 128 G CA -0.287 44.811 45.100 -0.004 0.000 0.643 128 G HN 1.099 nan 8.290 nan 0.000 0.522 129 G N -0.890 107.888 108.800 -0.037 0.000 2.471 129 G HA2 0.855 4.815 3.960 -0.001 0.000 0.332 129 G HA3 0.855 4.815 3.960 -0.001 0.000 0.332 129 G C -0.274 174.556 174.900 -0.116 0.000 1.176 129 G CA -0.130 44.933 45.100 -0.062 0.000 0.949 129 G HN 1.680 nan 8.290 nan 0.000 0.488 130 A N 0.533 123.254 122.820 -0.166 0.000 2.768 130 A HA 0.641 4.961 4.320 -0.001 0.000 0.298 130 A C -0.298 177.088 177.584 -0.330 0.000 1.159 130 A CA -0.414 51.417 52.037 -0.342 0.000 0.783 130 A CB 0.745 19.486 19.000 -0.431 0.000 1.333 130 A HN 0.648 nan 8.150 nan 0.000 0.412 131 S N 0.853 116.380 115.700 -0.289 0.000 2.442 131 S HA 0.559 5.028 4.470 -0.001 0.000 0.297 131 S C 0.002 174.455 174.600 -0.246 0.000 1.131 131 S CA -0.442 57.613 58.200 -0.243 0.000 1.092 131 S CB 1.382 64.478 63.200 -0.173 0.000 0.998 131 S HN 0.605 nan 8.310 nan 0.000 0.478 132 V N 4.368 124.136 119.914 -0.242 0.000 2.370 132 V HA 0.447 4.567 4.120 -0.001 0.000 0.283 132 V C -0.152 175.948 176.094 0.011 0.000 1.023 132 V CA -0.632 61.621 62.300 -0.077 0.000 0.857 132 V CB 1.335 33.153 31.823 -0.008 0.000 0.985 132 V HN 0.647 nan 8.190 nan 0.000 0.443 133 V N 3.839 123.831 119.914 0.130 0.000 2.513 133 V HA 0.495 4.614 4.120 -0.001 0.000 0.299 133 V C -0.230 175.958 176.094 0.156 0.000 1.035 133 V CA -0.479 61.857 62.300 0.061 0.000 0.889 133 V CB 1.855 33.551 31.823 -0.212 0.000 0.988 133 V HN 0.994 nan 8.190 nan 0.000 0.440 134 c N 5.839 124.468 118.600 0.049 0.000 2.397 134 c HA 0.740 5.309 4.570 -0.001 0.000 0.325 134 c C -0.932 173.071 174.090 -0.144 0.000 1.201 134 c CA -0.657 55.657 56.329 -0.025 0.000 1.377 134 c CB 0.019 42.479 42.510 -0.083 0.000 2.038 134 c HN 0.686 nan 8.230 nan 0.000 0.457 135 F N 5.733 125.795 119.950 0.188 0.000 2.436 135 F HA 0.684 5.210 4.527 -0.001 0.000 0.340 135 F C -0.077 175.773 175.800 0.083 0.000 1.113 135 F CA -0.919 57.162 58.000 0.136 0.000 1.022 135 F CB 1.412 40.522 39.000 0.183 0.000 1.128 135 F HN 0.252 nan 8.300 nan 0.000 0.466 136 L N 4.870 126.256 121.223 0.271 0.000 2.384 136 L HA 0.403 4.743 4.340 -0.001 0.000 0.261 136 L C -0.633 176.449 176.870 0.353 0.000 1.024 136 L CA -0.404 54.542 54.840 0.177 0.000 0.899 136 L CB 0.338 42.394 42.059 -0.006 0.000 1.243 136 L HN 0.424 nan 8.230 nan 0.000 0.449 137 N N 1.867 120.739 118.700 0.287 0.000 2.456 137 N HA 0.342 5.082 4.740 -0.001 0.000 0.296 137 N C -0.161 175.487 175.510 0.229 0.000 1.102 137 N CA -0.771 52.427 53.050 0.246 0.000 0.924 137 N CB 1.071 39.629 38.487 0.119 0.000 1.186 137 N HN 0.354 nan 8.380 nan 0.000 0.492 138 N N -0.294 118.474 118.700 0.113 0.000 2.696 138 N HA -0.212 4.528 4.740 -0.001 0.000 0.256 138 N C -1.264 174.312 175.510 0.109 0.000 1.031 138 N CA 0.672 53.743 53.050 0.036 0.000 0.730 138 N CB -1.510 36.995 38.487 0.030 0.000 0.894 138 N HN 0.491 nan 8.380 nan 0.000 0.544 139 F N -1.938 118.058 119.950 0.076 0.000 2.594 139 F HA 0.875 5.402 4.527 -0.001 0.000 0.335 139 F C -0.311 175.633 175.800 0.239 0.000 1.058 139 F CA -1.480 56.531 58.000 0.019 0.000 0.981 139 F CB 1.337 40.187 39.000 -0.251 0.000 1.289 139 F HN 0.018 nan 8.300 nan 0.000 0.490 140 Y N 1.401 121.900 120.300 0.332 0.000 2.465 140 Y HA 0.453 5.003 4.550 -0.001 0.000 0.323 140 Y C -3.068 173.150 175.900 0.529 0.000 1.191 140 Y CA -2.299 56.034 58.100 0.388 0.000 1.082 140 Y CB 2.093 40.681 38.460 0.212 0.000 1.334 140 Y HN 0.547 nan 8.280 nan 0.000 0.449 141 P HA 0.097 nan 4.420 nan 0.000 0.274 141 P C -0.035 177.238 177.300 -0.046 0.000 1.260 141 P CA -0.066 62.591 63.100 -0.739 0.000 0.793 141 P CB 1.271 32.620 31.700 -0.586 0.000 1.048 142 K N -0.098 120.072 120.400 -0.384 0.000 2.152 142 K HA -0.173 4.147 4.320 -0.001 0.000 0.206 142 K C 0.440 177.135 176.600 0.159 0.000 1.048 142 K CA 0.998 57.078 56.287 -0.345 0.000 0.933 142 K CB -0.601 31.242 32.500 -1.096 0.000 0.721 142 K HN 0.437 nan 8.250 nan 0.000 0.447 143 D N 0.776 121.188 120.400 0.020 0.000 2.487 143 D HA 0.082 4.721 4.640 -0.001 0.000 0.243 143 D C -0.664 175.740 176.300 0.174 0.000 1.154 143 D CA 0.562 54.588 54.000 0.044 0.000 0.876 143 D CB 0.328 41.094 40.800 -0.057 0.000 1.161 143 D HN 0.236 nan 8.370 nan 0.000 0.478 144 I N 2.744 123.414 120.570 0.166 0.000 2.882 144 I HA 0.297 4.466 4.170 -0.001 0.000 0.298 144 I C -1.846 174.323 176.117 0.086 0.000 1.462 144 I CA -0.943 60.415 61.300 0.097 0.000 1.000 144 I CB 1.899 39.816 38.000 -0.138 0.000 1.340 144 I HN 0.396 nan 8.210 nan 0.000 0.462 145 N N 4.776 123.489 118.700 0.022 0.000 2.372 145 N HA 0.615 5.355 4.740 -0.001 0.000 0.285 145 N C -1.934 173.561 175.510 -0.024 0.000 1.008 145 N CA -0.424 52.641 53.050 0.025 0.000 0.880 145 N CB 2.219 40.712 38.487 0.011 0.000 1.239 145 N HN 0.404 nan 8.380 nan 0.000 0.484 146 V N 3.483 123.391 119.914 -0.009 0.000 2.555 146 V HA 0.600 4.720 4.120 -0.001 0.000 0.302 146 V C -1.067 174.991 176.094 -0.059 0.000 1.038 146 V CA -0.615 61.633 62.300 -0.085 0.000 0.887 146 V CB 1.351 33.115 31.823 -0.098 0.000 0.991 146 V HN 0.769 nan 8.190 nan 0.000 0.434 147 K N 5.640 125.951 120.400 -0.148 0.000 2.443 147 K HA 0.454 4.774 4.320 -0.001 0.000 0.252 147 K C -1.954 174.545 176.600 -0.169 0.000 0.933 147 K CA -0.632 55.612 56.287 -0.071 0.000 0.792 147 K CB 1.581 34.052 32.500 -0.049 0.000 1.185 147 K HN 0.714 nan 8.250 nan 0.000 0.425 148 W N 3.324 124.614 121.300 -0.016 0.000 2.469 148 W HA 0.434 5.094 4.660 -0.001 0.000 0.320 148 W C -0.274 176.219 176.519 -0.044 0.000 1.086 148 W CA -0.491 56.844 57.345 -0.017 0.000 1.211 148 W CB 1.585 31.047 29.460 0.003 0.000 1.298 148 W HN 0.278 nan 8.180 nan 0.000 0.525 149 K N 3.853 124.360 120.400 0.177 0.000 2.378 149 K HA 0.606 4.926 4.320 -0.001 0.000 0.252 149 K C -1.095 175.471 176.600 -0.056 0.000 0.931 149 K CA -0.875 55.428 56.287 0.027 0.000 0.794 149 K CB 2.262 34.737 32.500 -0.042 0.000 1.181 149 K HN 0.346 nan 8.250 nan 0.000 0.425 150 I N 2.741 123.199 120.570 -0.187 0.000 2.411 150 I HA 0.117 4.286 4.170 -0.001 0.000 0.284 150 I C -0.425 175.456 176.117 -0.392 0.000 1.012 150 I CA -0.365 60.667 61.300 -0.448 0.000 1.119 150 I CB 1.508 39.173 38.000 -0.559 0.000 1.261 150 I HN 0.697 nan 8.210 nan 0.000 0.448 151 D N 5.059 125.233 120.400 -0.376 0.000 2.983 151 D HA -0.199 4.441 4.640 -0.001 0.000 0.225 151 D C 1.091 177.303 176.300 -0.148 0.000 1.174 151 D CA 1.726 55.595 54.000 -0.219 0.000 0.831 151 D CB -0.855 39.862 40.800 -0.138 0.000 1.104 151 D HN 1.157 nan 8.370 nan 0.000 0.421 152 G N -1.435 107.277 108.800 -0.147 0.000 2.157 152 G HA2 -0.246 3.714 3.960 -0.001 0.000 0.239 152 G HA3 -0.246 3.714 3.960 -0.001 0.000 0.239 152 G C 0.182 175.034 174.900 -0.080 0.000 0.982 152 G CA 0.374 45.416 45.100 -0.097 0.000 0.650 152 G HN 0.542 nan 8.290 nan 0.000 0.527 153 S N 0.279 115.921 115.700 -0.097 0.000 2.478 153 S HA 0.526 4.996 4.470 -0.001 0.000 0.312 153 S C -0.038 174.529 174.600 -0.055 0.000 1.094 153 S CA -0.522 57.636 58.200 -0.071 0.000 1.081 153 S CB 2.161 65.315 63.200 -0.077 0.000 1.007 153 S HN 0.540 nan 8.310 nan 0.000 0.475 154 E N 1.903 122.089 120.200 -0.023 0.000 2.481 154 E HA 0.062 4.412 4.350 -0.001 0.000 0.263 154 E C -0.078 176.533 176.600 0.017 0.000 0.992 154 E CA 0.072 56.479 56.400 0.011 0.000 0.938 154 E CB 0.486 30.196 29.700 0.017 0.000 0.933 154 E HN 0.417 nan 8.360 nan 0.000 0.453 155 R N 2.787 123.324 120.500 0.062 0.000 2.561 155 R HA 0.173 4.513 4.340 -0.001 0.000 0.297 155 R C -0.022 176.323 176.300 0.076 0.000 0.969 155 R CA -0.155 55.972 56.100 0.045 0.000 0.879 155 R CB 1.192 31.508 30.300 0.025 0.000 1.178 155 R HN 0.676 nan 8.270 nan 0.000 0.445 156 Q N 1.588 121.413 119.800 0.042 0.000 2.580 156 Q HA 0.133 4.473 4.340 -0.001 0.000 0.239 156 Q C -0.078 175.933 176.000 0.018 0.000 0.873 156 Q CA -0.150 55.683 55.803 0.050 0.000 0.951 156 Q CB 0.227 28.994 28.738 0.050 0.000 1.172 156 Q HN 0.705 nan 8.270 nan 0.000 0.616 157 N N 0.493 119.196 118.700 0.004 0.000 2.479 157 N HA 0.036 4.776 4.740 -0.001 0.000 0.257 157 N C 0.838 176.325 175.510 -0.039 0.000 1.232 157 N CA 1.470 54.515 53.050 -0.008 0.000 0.920 157 N CB 1.090 39.576 38.487 -0.002 0.000 1.105 157 N HN 0.363 nan 8.380 nan 0.000 0.444 158 G N -0.234 108.538 108.800 -0.047 0.000 2.175 158 G HA2 -0.238 3.722 3.960 -0.001 0.000 0.244 158 G HA3 -0.238 3.722 3.960 -0.001 0.000 0.244 158 G C -0.386 174.431 174.900 -0.138 0.000 0.982 158 G CA 0.279 45.329 45.100 -0.084 0.000 0.641 158 G HN 0.644 nan 8.290 nan 0.000 0.527 159 V N 1.392 121.235 119.914 -0.117 0.000 2.407 159 V HA 0.751 4.870 4.120 -0.001 0.000 0.278 159 V C 0.025 176.098 176.094 -0.035 0.000 1.037 159 V CA -0.570 61.649 62.300 -0.134 0.000 0.900 159 V CB 1.517 33.297 31.823 -0.071 0.000 0.983 159 V HN 0.255 nan 8.190 nan 0.000 0.459 160 L N 5.285 126.485 121.223 -0.039 0.000 2.386 160 L HA 0.537 4.877 4.340 -0.001 0.000 0.271 160 L C -0.160 176.703 176.870 -0.011 0.000 0.993 160 L CA -0.054 54.786 54.840 -0.001 0.000 0.819 160 L CB 1.957 44.010 42.059 -0.011 0.000 1.294 160 L HN 0.625 nan 8.230 nan 0.000 0.414 161 N N 0.633 119.320 118.700 -0.022 0.000 2.335 161 N HA 0.768 5.508 4.740 -0.001 0.000 0.304 161 N C -1.259 174.120 175.510 -0.219 0.000 1.135 161 N CA -0.650 52.266 53.050 -0.224 0.000 0.817 161 N CB 2.081 40.311 38.487 -0.429 0.000 1.294 161 N HN 0.455 nan 8.380 nan 0.000 0.497 162 S N 0.695 116.166 115.700 -0.380 0.000 2.572 162 S HA 0.452 4.922 4.470 -0.001 0.000 0.274 162 S C -1.917 172.602 174.600 -0.134 0.000 1.150 162 S CA -0.665 57.496 58.200 -0.065 0.000 0.944 162 S CB 0.756 63.981 63.200 0.041 0.000 1.071 162 S HN 0.477 nan 8.310 nan 0.000 0.479 163 W N 3.176 124.561 121.300 0.142 0.000 2.666 163 W HA 0.376 5.036 4.660 -0.000 0.000 0.334 163 W C 0.467 177.071 176.519 0.140 0.000 1.051 163 W CA -0.763 56.678 57.345 0.160 0.000 1.224 163 W CB 1.843 31.392 29.460 0.148 0.000 1.405 163 W HN 0.772 nan 8.180 nan 0.000 0.513 164 T N -1.150 113.613 114.554 0.348 0.000 2.874 164 T HA 0.214 4.564 4.350 -0.001 0.000 0.281 164 T C 0.106 174.959 174.700 0.254 0.000 0.994 164 T CA -0.658 61.576 62.100 0.223 0.000 1.015 164 T CB 1.636 70.576 68.868 0.120 0.000 1.028 164 T HN 0.213 nan 8.240 nan 0.000 0.523 165 D N 0.690 121.181 120.400 0.152 0.000 2.377 165 D HA 0.080 4.720 4.640 -0.001 0.000 0.245 165 D C 0.375 176.657 176.300 -0.030 0.000 1.196 165 D CA -0.260 53.818 54.000 0.130 0.000 0.962 165 D CB 0.527 41.355 40.800 0.046 0.000 1.127 165 D HN 0.703 nan 8.370 nan 0.000 0.471 166 Q N 0.949 120.636 119.800 -0.188 0.000 2.274 166 Q HA -0.049 4.291 4.340 -0.001 0.000 0.280 166 Q C -0.647 175.138 176.000 -0.359 0.000 1.047 166 Q CA -0.027 55.360 55.803 -0.693 0.000 0.907 166 Q CB 0.455 28.811 28.738 -0.637 0.000 1.171 166 Q HN 0.279 nan 8.270 nan 0.000 0.381 167 D N 1.478 121.666 120.400 -0.354 0.000 2.455 167 D HA -0.054 4.586 4.640 -0.001 0.000 0.241 167 D C 0.882 177.068 176.300 -0.190 0.000 1.138 167 D CA 0.607 54.480 54.000 -0.211 0.000 0.877 167 D CB 0.878 41.570 40.800 -0.180 0.000 1.187 167 D HN 0.616 nan 8.370 nan 0.000 0.451 168 S N 3.311 118.932 115.700 -0.132 0.000 2.474 168 S HA -0.116 4.354 4.470 -0.001 0.000 0.235 168 S C 1.442 175.977 174.600 -0.108 0.000 0.997 168 S CA 0.518 58.650 58.200 -0.113 0.000 0.949 168 S CB 0.025 63.183 63.200 -0.070 0.000 0.766 168 S HN 0.389 nan 8.310 nan 0.000 0.517 169 K N 1.725 122.063 120.400 -0.104 0.000 2.161 169 K HA 0.078 4.397 4.320 -0.001 0.000 0.205 169 K C 1.217 177.753 176.600 -0.106 0.000 1.035 169 K CA 1.508 57.741 56.287 -0.090 0.000 0.970 169 K CB -0.527 31.932 32.500 -0.070 0.000 0.866 169 K HN 0.645 nan 8.250 nan 0.000 0.461 170 D N -0.719 119.610 120.400 -0.119 0.000 2.363 170 D HA 0.072 4.711 4.640 -0.001 0.000 0.214 170 D C -0.134 176.064 176.300 -0.170 0.000 1.093 170 D CA 0.002 53.928 54.000 -0.124 0.000 0.837 170 D CB 0.409 41.152 40.800 -0.095 0.000 0.948 170 D HN -0.110 nan 8.370 nan 0.000 0.507 171 S N -0.948 114.625 115.700 -0.212 0.000 3.445 171 S HA -0.213 4.257 4.470 -0.001 0.000 0.319 171 S C 0.659 175.096 174.600 -0.271 0.000 1.209 171 S CA 1.165 59.202 58.200 -0.272 0.000 0.934 171 S CB -2.605 60.425 63.200 -0.283 0.000 0.999 171 S HN 0.852 nan 8.310 nan 0.000 0.582 172 T N -1.530 112.871 114.554 -0.255 0.000 2.897 172 T HA 0.740 5.090 4.350 -0.001 0.000 0.278 172 T C -0.332 174.082 174.700 -0.477 0.000 0.981 172 T CA -0.602 61.377 62.100 -0.201 0.000 0.973 172 T CB 0.992 69.797 68.868 -0.105 0.000 1.092 172 T HN 0.163 nan 8.240 nan 0.000 0.543 173 Y N -0.771 119.318 120.300 -0.352 0.000 2.524 173 Y HA 0.655 5.205 4.550 -0.001 0.000 0.344 173 Y C 0.431 175.942 175.900 -0.648 0.000 1.012 173 Y CA -0.800 57.017 58.100 -0.471 0.000 1.068 173 Y CB 2.705 40.825 38.460 -0.566 0.000 1.249 173 Y HN 0.771 nan 8.280 nan 0.000 0.468 174 S N 2.775 118.433 115.700 -0.070 0.000 2.570 174 S HA 0.720 5.190 4.470 -0.001 0.000 0.286 174 S C -1.324 173.437 174.600 0.270 0.000 1.099 174 S CA -0.878 57.392 58.200 0.115 0.000 0.913 174 S CB 1.887 65.134 63.200 0.078 0.000 1.085 174 S HN 0.651 nan 8.310 nan 0.000 0.480 175 M N 2.452 122.241 119.600 0.315 0.000 2.470 175 M HA 0.519 4.998 4.480 -0.001 0.000 0.285 175 M C -1.572 174.765 176.300 0.063 0.000 1.213 175 M CA -0.440 54.875 55.300 0.024 0.000 0.901 175 M CB 2.018 34.513 32.600 -0.175 0.000 1.718 175 M HN 0.743 nan 8.290 nan 0.000 0.469 176 S N 2.022 117.701 115.700 -0.036 0.000 2.482 176 S HA 0.708 5.178 4.470 -0.001 0.000 0.303 176 S C -0.928 173.621 174.600 -0.084 0.000 1.091 176 S CA -0.631 57.604 58.200 0.058 0.000 1.057 176 S CB 1.857 65.161 63.200 0.173 0.000 1.031 176 S HN 0.662 nan 8.310 nan 0.000 0.485 177 S N 2.013 117.705 115.700 -0.014 0.000 2.605 177 S HA 0.664 5.133 4.470 -0.001 0.000 0.308 177 S C -1.011 173.719 174.600 0.216 0.000 1.113 177 S CA -0.423 57.846 58.200 0.116 0.000 1.049 177 S CB 0.909 64.253 63.200 0.241 0.000 1.001 177 S HN 0.813 nan 8.310 nan 0.000 0.480 178 T N 5.308 119.895 114.554 0.055 0.000 2.809 178 T HA 0.408 4.758 4.350 -0.001 0.000 0.284 178 T C -0.920 173.591 174.700 -0.314 0.000 0.992 178 T CA -0.428 61.615 62.100 -0.094 0.000 0.957 178 T CB 1.047 69.854 68.868 -0.101 0.000 0.942 178 T HN 0.541 nan 8.240 nan 0.000 0.439 179 L N 4.298 125.128 121.223 -0.654 0.000 2.255 179 L HA 0.531 4.871 4.340 -0.001 0.000 0.289 179 L C -0.223 176.396 176.870 -0.418 0.000 1.046 179 L CA 0.205 54.589 54.840 -0.761 0.000 0.816 179 L CB 0.541 41.779 42.059 -1.367 0.000 1.197 179 L HN 0.543 nan 8.230 nan 0.000 0.427 180 T N 6.715 121.109 114.554 -0.266 0.000 2.749 180 T HA 0.624 4.974 4.350 -0.001 0.000 0.287 180 T C -0.058 174.569 174.700 -0.122 0.000 0.970 180 T CA -0.262 61.730 62.100 -0.179 0.000 0.980 180 T CB 0.659 69.450 68.868 -0.128 0.000 0.924 180 T HN 0.469 nan 8.240 nan 0.000 0.456 181 L N 2.021 123.185 121.223 -0.099 0.000 2.257 181 L HA 0.685 5.025 4.340 -0.001 0.000 0.257 181 L C 0.798 177.660 176.870 -0.013 0.000 1.033 181 L CA -1.314 53.515 54.840 -0.018 0.000 0.835 181 L CB 2.031 44.132 42.059 0.070 0.000 1.398 181 L HN 0.610 nan 8.230 nan 0.000 0.429 182 T N -3.477 111.097 114.554 0.034 0.000 2.902 182 T HA 0.213 4.562 4.350 -0.001 0.000 0.280 182 T C 0.676 175.422 174.700 0.077 0.000 0.992 182 T CA -0.712 61.406 62.100 0.030 0.000 1.015 182 T CB 1.851 70.740 68.868 0.033 0.000 1.044 182 T HN 0.680 nan 8.240 nan 0.000 0.520 183 K N 0.256 120.695 120.400 0.065 0.000 2.103 183 K HA -0.212 4.107 4.320 -0.001 0.000 0.207 183 K C 1.750 178.437 176.600 0.145 0.000 1.048 183 K CA 1.662 58.025 56.287 0.126 0.000 0.930 183 K CB -0.333 32.216 32.500 0.082 0.000 0.716 183 K HN 0.714 nan 8.250 nan 0.000 0.444 184 D N 1.049 121.502 120.400 0.087 0.000 2.103 184 D HA -0.206 4.433 4.640 -0.001 0.000 0.190 184 D C 1.532 177.875 176.300 0.071 0.000 0.997 184 D CA 1.649 55.686 54.000 0.062 0.000 0.833 184 D CB 0.003 40.827 40.800 0.040 0.000 0.961 184 D HN 0.381 nan 8.370 nan 0.000 0.447 185 E N -1.334 118.929 120.200 0.105 0.000 2.152 185 E HA -0.173 4.177 4.350 -0.001 0.000 0.192 185 E C 2.077 178.823 176.600 0.242 0.000 0.983 185 E CA 0.378 56.861 56.400 0.137 0.000 0.818 185 E CB -0.249 29.548 29.700 0.161 0.000 0.758 185 E HN 0.412 nan 8.360 nan 0.000 0.467 186 Y N 2.135 122.521 120.300 0.143 0.000 2.224 186 Y HA -0.198 4.352 4.550 -0.001 0.000 0.289 186 Y C 1.836 177.860 175.900 0.206 0.000 1.146 186 Y CA 1.517 59.736 58.100 0.198 0.000 1.182 186 Y CB 0.089 38.577 38.460 0.047 0.000 0.983 186 Y HN -0.109 nan 8.280 nan 0.000 0.524 187 E N 0.121 120.326 120.200 0.008 0.000 2.418 187 E HA -0.029 4.321 4.350 -0.001 0.000 0.197 187 E C 1.526 178.054 176.600 -0.122 0.000 1.026 187 E CA 0.618 56.962 56.400 -0.094 0.000 0.862 187 E CB -0.099 29.604 29.700 0.005 0.000 0.799 187 E HN 0.437 nan 8.360 nan 0.000 0.518 188 R N -0.131 120.270 120.500 -0.164 0.000 2.356 188 R HA 0.137 4.477 4.340 -0.001 0.000 0.234 188 R C -0.049 175.901 176.300 -0.584 0.000 0.929 188 R CA 0.138 56.038 56.100 -0.333 0.000 1.084 188 R CB 0.258 30.334 30.300 -0.374 0.000 1.105 188 R HN 0.130 nan 8.270 nan 0.000 0.515 189 H N -1.915 117.114 119.070 -0.068 0.000 2.949 189 H HA 0.186 4.742 4.556 -0.001 0.000 0.356 189 H C -0.108 175.140 175.328 -0.133 0.000 1.212 189 H CA -0.771 55.198 56.048 -0.132 0.000 1.136 189 H CB 1.963 31.599 29.762 -0.210 0.000 1.869 189 H HN -0.149 nan 8.280 nan 0.000 0.556 190 N N -0.611 118.054 118.700 -0.059 0.000 2.677 190 N HA -0.037 4.703 4.740 -0.001 0.000 0.242 190 N C -0.142 175.305 175.510 -0.106 0.000 1.044 190 N CA 0.239 53.263 53.050 -0.043 0.000 0.934 190 N CB 0.787 39.251 38.487 -0.038 0.000 1.595 190 N HN 0.302 nan 8.380 nan 0.000 0.459 191 S N -0.328 115.207 115.700 -0.274 0.000 2.499 191 S HA 0.404 4.874 4.470 -0.001 0.000 0.279 191 S C -1.554 172.664 174.600 -0.637 0.000 1.219 191 S CA -0.373 57.632 58.200 -0.326 0.000 1.062 191 S CB -0.026 63.043 63.200 -0.218 0.000 0.978 191 S HN 0.237 nan 8.310 nan 0.000 0.489 192 Y N 2.126 122.143 120.300 -0.472 0.000 2.391 192 Y HA 0.442 4.992 4.550 -0.000 0.000 0.341 192 Y C 0.441 176.198 175.900 -0.238 0.000 0.965 192 Y CA -0.623 57.259 58.100 -0.363 0.000 1.067 192 Y CB 2.393 40.511 38.460 -0.570 0.000 1.199 192 Y HN 0.485 nan 8.280 nan 0.000 0.450 193 T N 2.328 116.911 114.554 0.048 0.000 2.886 193 T HA 0.348 4.697 4.350 -0.001 0.000 0.292 193 T C -1.439 173.135 174.700 -0.209 0.000 1.012 193 T CA -0.576 61.492 62.100 -0.053 0.000 0.982 193 T CB 1.272 70.084 68.868 -0.092 0.000 1.018 193 T HN 0.722 nan 8.240 nan 0.000 0.451 194 c N 3.523 121.874 118.600 -0.415 0.000 2.301 194 c HA 0.675 5.244 4.570 -0.001 0.000 0.323 194 c C -0.232 173.594 174.090 -0.440 0.000 1.265 194 c CA -0.418 55.427 56.329 -0.806 0.000 1.503 194 c CB -0.505 41.496 42.510 -0.848 0.000 2.195 194 c HN 1.025 nan 8.230 nan 0.000 0.477 195 E N 3.968 123.931 120.200 -0.395 0.000 2.185 195 E HA 0.668 5.018 4.350 -0.001 0.000 0.261 195 E C -0.782 175.696 176.600 -0.204 0.000 0.879 195 E CA -0.240 56.021 56.400 -0.231 0.000 0.756 195 E CB 1.594 31.198 29.700 -0.161 0.000 1.152 195 E HN 0.903 nan 8.360 nan 0.000 0.416 196 A N 3.386 126.107 122.820 -0.165 0.000 2.330 196 A HA 0.631 4.951 4.320 -0.001 0.000 0.327 196 A C -0.575 176.957 177.584 -0.087 0.000 1.155 196 A CA -0.509 51.444 52.037 -0.141 0.000 0.803 196 A CB 1.713 20.612 19.000 -0.168 0.000 1.208 196 A HN 0.532 nan 8.150 nan 0.000 0.477 197 T N 2.740 117.257 114.554 -0.061 0.000 2.809 197 T HA 0.493 4.843 4.350 -0.001 0.000 0.284 197 T C -0.853 173.860 174.700 0.022 0.000 0.992 197 T CA -0.174 61.913 62.100 -0.021 0.000 0.957 197 T CB 0.442 69.295 68.868 -0.026 0.000 0.942 197 T HN 0.708 nan 8.240 nan 0.000 0.439 198 H N 2.273 121.296 119.070 -0.078 0.000 2.768 198 H HA 0.269 4.824 4.556 -0.000 0.000 0.371 198 H C 0.922 176.238 175.328 -0.019 0.000 1.151 198 H CA -0.812 55.196 56.048 -0.067 0.000 1.165 198 H CB 1.840 31.547 29.762 -0.090 0.000 1.722 198 H HN 0.656 nan 8.280 nan 0.000 0.543 199 K N 0.656 120.763 120.400 -0.489 0.000 2.286 199 K HA -0.133 4.187 4.320 -0.001 0.000 0.203 199 K C 1.164 177.703 176.600 -0.101 0.000 1.045 199 K CA 2.063 58.190 56.287 -0.267 0.000 0.935 199 K CB -0.295 32.031 32.500 -0.291 0.000 0.737 199 K HN 0.500 nan 8.250 nan 0.000 0.460 200 T N -2.201 112.364 114.554 0.019 0.000 3.098 200 T HA -0.033 4.317 4.350 -0.001 0.000 0.266 200 T C 0.627 175.379 174.700 0.086 0.000 1.145 200 T CA 0.398 62.581 62.100 0.139 0.000 1.092 200 T CB -0.061 68.982 68.868 0.293 0.000 0.908 200 T HN 0.245 nan 8.240 nan 0.000 0.526 201 S N -0.096 115.637 115.700 0.055 0.000 2.578 201 S HA 0.380 4.850 4.470 -0.001 0.000 0.285 201 S C 0.730 175.338 174.600 0.013 0.000 1.126 201 S CA -0.084 58.136 58.200 0.034 0.000 0.878 201 S CB 1.148 64.372 63.200 0.041 0.000 1.091 201 S HN 0.357 nan 8.310 nan 0.000 0.450 202 T N 0.423 114.979 114.554 0.004 0.000 3.085 202 T HA 0.154 4.503 4.350 -0.001 0.000 0.263 202 T C 0.863 175.560 174.700 -0.005 0.000 1.127 202 T CA 0.717 62.815 62.100 -0.004 0.000 1.103 202 T CB -0.510 68.354 68.868 -0.005 0.000 0.921 202 T HN 0.942 nan 8.240 nan 0.000 0.510 203 S N 2.140 117.840 115.700 -0.001 0.000 2.452 203 S HA 0.561 5.031 4.470 -0.001 0.000 0.284 203 S C -2.907 171.687 174.600 -0.009 0.000 1.171 203 S CA -1.531 56.665 58.200 -0.006 0.000 1.064 203 S CB 0.863 64.061 63.200 -0.003 0.000 0.967 203 S HN 0.078 nan 8.310 nan 0.000 0.484 204 P HA 0.293 nan 4.420 nan 0.000 0.272 204 P C -0.693 176.584 177.300 -0.038 0.000 1.223 204 P CA -0.413 62.667 63.100 -0.033 0.000 0.784 204 P CB 0.382 32.056 31.700 -0.044 0.000 0.923 205 I N 1.865 122.405 120.570 -0.051 0.000 2.315 205 I HA 0.199 4.369 4.170 -0.001 0.000 0.291 205 I C -0.321 175.748 176.117 -0.079 0.000 1.006 205 I CA -0.635 60.633 61.300 -0.054 0.000 1.265 205 I CB 1.012 38.979 38.000 -0.054 0.000 1.387 205 I HN -0.041 nan 8.210 nan 0.000 0.475 206 V N 7.134 127.006 119.914 -0.070 0.000 2.417 206 V HA 0.477 4.597 4.120 -0.001 0.000 0.291 206 V C -0.061 175.987 176.094 -0.077 0.000 1.024 206 V CA -0.769 61.480 62.300 -0.085 0.000 0.861 206 V CB 1.616 33.397 31.823 -0.070 0.000 0.985 206 V HN 0.543 nan 8.190 nan 0.000 0.436 207 K N 3.289 123.629 120.400 -0.100 0.000 2.471 207 K HA 0.768 5.087 4.320 -0.001 0.000 0.252 207 K C -0.553 176.019 176.600 -0.046 0.000 0.938 207 K CA -0.292 55.952 56.287 -0.071 0.000 0.796 207 K CB 2.308 34.752 32.500 -0.092 0.000 1.161 207 K HN 0.936 nan 8.250 nan 0.000 0.425 208 S N 1.195 116.904 115.700 0.015 0.000 2.656 208 S HA 0.859 5.328 4.470 -0.001 0.000 0.273 208 S C -0.982 173.725 174.600 0.179 0.000 1.168 208 S CA -0.911 57.318 58.200 0.047 0.000 0.817 208 S CB 1.484 64.660 63.200 -0.039 0.000 1.146 208 S HN 0.503 nan 8.310 nan 0.000 0.475 209 F N -1.073 118.930 119.950 0.088 0.000 2.693 209 F HA 0.802 5.329 4.527 -0.000 0.000 0.309 209 F C -1.821 174.067 175.800 0.147 0.000 1.129 209 F CA -0.995 57.060 58.000 0.093 0.000 0.948 209 F CB 0.784 39.836 39.000 0.087 0.000 1.315 209 F HN 0.541 nan 8.300 nan 0.000 0.447 210 N N 1.444 120.297 118.700 0.254 0.000 2.372 210 N HA 0.469 5.208 4.740 -0.001 0.000 0.291 210 N C 0.455 176.169 175.510 0.339 0.000 1.024 210 N CA -0.888 52.256 53.050 0.156 0.000 0.873 210 N CB 2.146 40.687 38.487 0.090 0.000 1.206 210 N HN 0.624 nan 8.380 nan 0.000 0.486 211 R N 0.638 121.318 120.500 0.300 0.000 2.117 211 R HA -0.115 4.225 4.340 -0.001 0.000 0.243 211 R C 0.098 176.509 176.300 0.184 0.000 1.143 211 R CA 1.060 57.339 56.100 0.299 0.000 0.968 211 R CB -0.333 30.032 30.300 0.110 0.000 0.863 211 R HN 0.642 nan 8.270 nan 0.000 0.444 212 N N 0.670 119.443 118.700 0.122 0.000 2.521 212 N HA -0.016 4.724 4.740 -0.001 0.000 0.236 212 N C -0.161 175.400 175.510 0.086 0.000 1.067 212 N CA 0.246 53.346 53.050 0.083 0.000 0.939 212 N CB 1.848 40.364 38.487 0.048 0.000 1.201 212 N HN 0.091 nan 8.380 nan 0.000 0.511 213 E N 1.567 121.820 120.200 0.087 0.000 2.629 213 E HA 0.130 4.480 4.350 -0.001 0.000 0.196 213 E C -0.682 175.952 176.600 0.057 0.000 0.977 213 E CA 0.354 56.798 56.400 0.074 0.000 1.663 213 E CB 0.192 29.949 29.700 0.095 0.000 2.258 213 E HN 0.753 nan 8.360 nan 0.000 1.079 214 C N 0.000 119.336 119.300 0.059 0.000 2.653 214 C HA 0.000 4.460 4.460 -0.001 0.000 0.325 214 C CA 0.000 59.045 59.018 0.045 0.000 1.963 214 C CB 0.000 27.762 27.740 0.037 0.000 2.134 214 C HN 0.000 nan 8.230 nan 0.000 0.568