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 3me4_1_A DATA FIRST_RESID 33 DATA SEQUENCE PPcTQERHYE HLGRccSRcE PGKYLSSKcT PTSDSVcLPc GPDEYLDTWN DATA SEQUENCE EEDKcLLHKV cDAGKALVAV DPGNHTAPRR cAcTAGYHWN SDCECcRRNT DATA SEQUENCE EcAPGFGAQH PLQLNKDTVc TPcLLGFFSD VFSSTDKcKP WTNcTLLGKL DATA SEQUENCE EAHQGTTESD VVcSSSMTL 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 33 P HA 0.000 nan 4.420 nan 0.000 0.216 33 P C 0.000 177.263 177.300 -0.062 0.000 1.155 33 P CA 0.000 63.072 63.100 -0.047 0.000 0.800 33 P CB 0.000 31.671 31.700 -0.049 0.000 0.726 34 P HA 0.367 nan 4.420 nan 0.000 0.250 34 P C -0.686 176.519 177.300 -0.159 0.000 1.808 34 P CA -0.240 62.804 63.100 -0.094 0.000 1.117 34 P CB -0.443 31.207 31.700 -0.083 0.000 1.602 35 c N 1.794 120.290 118.600 -0.173 0.000 2.311 35 c HA 0.202 4.781 4.570 0.014 0.000 0.357 35 c C 0.593 174.598 174.090 -0.143 0.000 1.086 35 c CA 0.003 56.166 56.329 -0.277 0.000 1.486 35 c CB -1.938 40.453 42.510 -0.198 0.000 1.974 35 c HN 0.400 nan 8.230 nan 0.000 0.508 36 T N 5.023 119.520 114.554 -0.095 0.000 2.829 36 T HA -0.022 4.337 4.350 0.014 0.000 0.293 36 T C 1.124 175.922 174.700 0.164 0.000 0.970 36 T CA 0.348 62.495 62.100 0.078 0.000 1.168 36 T CB 1.018 69.951 68.868 0.107 0.000 0.911 36 T HN 0.844 nan 8.240 nan 0.000 0.535 37 Q N 3.306 123.158 119.800 0.086 0.000 2.152 37 Q HA -0.206 4.142 4.340 0.014 0.000 0.206 37 Q C 2.105 178.155 176.000 0.084 0.000 0.985 37 Q CA 2.011 57.869 55.803 0.092 0.000 0.863 37 Q CB -0.238 28.537 28.738 0.062 0.000 0.904 37 Q HN 0.848 nan 8.270 nan 0.000 0.422 38 E N -0.997 119.227 120.200 0.041 0.000 2.097 38 E HA -0.225 4.133 4.350 0.014 0.000 0.196 38 E C 0.927 177.482 176.600 -0.075 0.000 1.000 38 E CA 1.221 57.614 56.400 -0.013 0.000 0.804 38 E CB 0.157 29.821 29.700 -0.060 0.000 0.740 38 E HN 0.181 nan 8.360 nan 0.000 0.454 39 R N -0.757 119.667 120.500 -0.127 0.000 2.509 39 R HA 0.239 4.588 4.340 0.014 0.000 0.297 39 R C -0.414 175.584 176.300 -0.504 0.000 0.951 39 R CA 0.095 55.961 56.100 -0.390 0.000 1.103 39 R CB 0.525 30.431 30.300 -0.656 0.000 1.283 39 R HN 0.219 nan 8.270 nan 0.000 0.534 40 H N -0.930 118.160 119.070 0.034 0.000 2.949 40 H HA 0.452 5.017 4.556 0.015 0.000 0.356 40 H C -1.041 174.362 175.328 0.124 0.000 1.212 40 H CA -0.847 55.217 56.048 0.026 0.000 1.136 40 H CB 1.515 31.239 29.762 -0.063 0.000 1.869 40 H HN -0.021 nan 8.280 nan 0.000 0.556 41 Y N -1.927 118.478 120.300 0.175 0.000 2.553 41 Y HA 0.696 5.255 4.550 0.014 0.000 0.347 41 Y C -1.023 174.947 175.900 0.118 0.000 1.019 41 Y CA -1.331 56.839 58.100 0.117 0.000 1.032 41 Y CB 1.306 39.817 38.460 0.085 0.000 1.284 41 Y HN 0.408 nan 8.280 nan 0.000 0.466 42 E N 2.351 122.677 120.200 0.211 0.000 2.227 42 E HA 0.312 4.671 4.350 0.014 0.000 0.282 42 E C -1.345 175.426 176.600 0.286 0.000 1.015 42 E CA -0.431 56.049 56.400 0.134 0.000 0.823 42 E CB 0.633 30.384 29.700 0.085 0.000 1.081 42 E HN 0.685 nan 8.360 nan 0.000 0.396 43 H N 4.534 123.659 119.070 0.092 0.000 3.083 43 H HA 0.157 4.722 4.556 0.015 0.000 0.339 43 H C -0.423 174.942 175.328 0.061 0.000 1.020 43 H CA -0.546 55.582 56.048 0.132 0.000 1.360 43 H CB 0.438 30.363 29.762 0.270 0.000 1.811 43 H HN 0.595 nan 8.280 nan 0.000 0.493 44 L N 4.612 125.605 121.223 -0.383 0.000 3.678 44 L HA -0.305 4.044 4.340 0.014 0.000 0.425 44 L C 1.150 177.930 176.870 -0.150 0.000 1.240 44 L CA 1.117 55.764 54.840 -0.322 0.000 0.876 44 L CB -1.330 40.437 42.059 -0.487 0.000 1.766 44 L HN 1.105 nan 8.230 nan 0.000 0.917 45 G N -0.733 108.017 108.800 -0.084 0.000 2.153 45 G HA2 -0.300 3.669 3.960 0.014 0.000 0.252 45 G HA3 -0.300 3.669 3.960 0.014 0.000 0.252 45 G C 0.333 175.205 174.900 -0.047 0.000 0.994 45 G CA 0.604 45.673 45.100 -0.052 0.000 0.698 45 G HN 0.505 nan 8.290 nan 0.000 0.521 46 R N -1.173 119.299 120.500 -0.045 0.000 2.778 46 R HA 0.577 4.926 4.340 0.014 0.000 0.277 46 R C -0.406 175.853 176.300 -0.068 0.000 0.977 46 R CA -0.415 55.658 56.100 -0.045 0.000 0.950 46 R CB 1.834 32.119 30.300 -0.024 0.000 1.165 46 R HN 0.306 nan 8.270 nan 0.000 0.474 47 c N 3.183 121.726 118.600 -0.094 0.000 2.246 47 c HA 0.526 5.105 4.570 0.014 0.000 0.329 47 c C -0.129 173.874 174.090 -0.146 0.000 1.221 47 c CA -0.266 55.979 56.329 -0.141 0.000 1.697 47 c CB -1.378 41.024 42.510 -0.180 0.000 2.312 47 c HN 0.722 nan 8.230 nan 0.000 0.509 48 c N 4.739 123.174 118.600 -0.275 0.000 2.507 48 c HA 0.705 5.284 4.570 0.014 0.000 0.319 48 c C 0.342 174.261 174.090 -0.286 0.000 1.208 48 c CA -0.645 55.472 56.329 -0.354 0.000 1.619 48 c CB 1.229 43.358 42.510 -0.634 0.000 2.230 48 c HN 0.918 nan 8.230 nan 0.000 0.492 49 S N 2.204 117.878 115.700 -0.044 0.000 2.528 49 S HA 0.398 4.877 4.470 0.014 0.000 0.277 49 S C -0.114 174.580 174.600 0.158 0.000 1.297 49 S CA -0.476 57.714 58.200 -0.016 0.000 1.052 49 S CB 0.335 63.537 63.200 0.003 0.000 0.917 49 S HN 0.698 nan 8.310 nan 0.000 0.492 50 R N 1.059 121.686 120.500 0.212 0.000 2.738 50 R HA 0.223 4.572 4.340 0.014 0.000 0.268 50 R C -0.233 176.255 176.300 0.314 0.000 1.062 50 R CA -0.383 55.933 56.100 0.359 0.000 1.158 50 R CB 0.161 30.667 30.300 0.342 0.000 1.046 50 R HN 0.696 nan 8.270 nan 0.000 0.493 51 c N 2.199 120.899 118.600 0.167 0.000 2.536 51 c HA 0.093 4.671 4.570 0.014 0.000 0.396 51 c C 0.697 174.643 174.090 -0.240 0.000 1.279 51 c CA -0.646 55.681 56.329 -0.004 0.000 2.148 51 c CB -0.174 42.289 42.510 -0.078 0.000 2.584 51 c HN 0.754 nan 8.230 nan 0.000 0.579 52 E N 3.089 122.935 120.200 -0.589 0.000 2.422 52 E HA 0.140 4.499 4.350 0.014 0.000 0.260 52 E C -2.566 173.567 176.600 -0.778 0.000 1.108 52 E CA -1.129 54.457 56.400 -1.357 0.000 0.943 52 E CB -0.180 28.904 29.700 -1.027 0.000 0.961 52 E HN 0.356 nan 8.360 nan 0.000 0.443 53 P HA -0.052 nan 4.420 nan 0.000 0.263 53 P C 0.624 177.797 177.300 -0.212 0.000 1.175 53 P CA 1.748 64.633 63.100 -0.360 0.000 0.761 53 P CB 0.399 31.936 31.700 -0.271 0.000 0.794 54 G N 1.718 110.467 108.800 -0.085 0.000 2.195 54 G HA2 -0.216 3.753 3.960 0.014 0.000 0.246 54 G HA3 -0.216 3.753 3.960 0.014 0.000 0.246 54 G C -0.024 174.843 174.900 -0.056 0.000 0.984 54 G CA -0.126 44.969 45.100 -0.008 0.000 0.633 54 G HN 0.554 nan 8.290 nan 0.000 0.525 55 K N -0.368 119.972 120.400 -0.100 0.000 2.385 55 K HA 0.652 4.981 4.320 0.014 0.000 0.248 55 K C -0.685 175.895 176.600 -0.033 0.000 0.955 55 K CA -0.995 55.237 56.287 -0.090 0.000 0.816 55 K CB 2.087 34.483 32.500 -0.173 0.000 1.250 55 K HN 0.398 nan 8.250 nan 0.000 0.434 56 Y N -1.002 119.227 120.300 -0.119 0.000 2.562 56 Y HA 0.540 5.099 4.550 0.014 0.000 0.343 56 Y C -0.689 175.155 175.900 -0.093 0.000 1.025 56 Y CA -1.642 56.391 58.100 -0.112 0.000 1.082 56 Y CB 0.696 39.088 38.460 -0.113 0.000 1.264 56 Y HN 0.356 nan 8.280 nan 0.000 0.478 57 L N 3.069 124.254 121.223 -0.063 0.000 2.536 57 L HA 0.223 4.572 4.340 0.014 0.000 0.282 57 L C 1.245 178.045 176.870 -0.118 0.000 1.147 57 L CA 0.784 55.541 54.840 -0.138 0.000 0.936 57 L CB 0.065 42.043 42.059 -0.135 0.000 1.279 57 L HN 0.975 nan 8.230 nan 0.000 0.461 58 S N 2.180 117.699 115.700 -0.303 0.000 2.371 58 S HA 0.055 4.534 4.470 0.014 0.000 0.224 58 S C 0.620 175.186 174.600 -0.056 0.000 1.029 58 S CA 0.784 58.883 58.200 -0.168 0.000 0.978 58 S CB 0.067 63.105 63.200 -0.271 0.000 0.833 58 S HN 0.827 nan 8.310 nan 0.000 0.466 59 S N 0.239 115.895 115.700 -0.073 0.000 2.533 59 S HA 0.537 5.015 4.470 0.014 0.000 0.271 59 S C -1.305 173.275 174.600 -0.033 0.000 1.143 59 S CA -1.145 57.029 58.200 -0.044 0.000 0.891 59 S CB 1.664 64.851 63.200 -0.021 0.000 1.105 59 S HN 0.311 nan 8.310 nan 0.000 0.468 60 K N 0.826 121.188 120.400 -0.063 0.000 2.230 60 K HA 0.351 4.680 4.320 0.014 0.000 0.253 60 K C 0.796 177.429 176.600 0.056 0.000 1.008 60 K CA -0.436 55.826 56.287 -0.041 0.000 0.910 60 K CB 0.067 32.326 32.500 -0.403 0.000 0.994 60 K HN 0.897 nan 8.250 nan 0.000 0.495 61 c N 0.086 118.773 118.600 0.145 0.000 2.741 61 c HA 0.288 4.867 4.570 0.014 0.000 0.403 61 c C 0.906 175.087 174.090 0.153 0.000 1.282 61 c CA -0.613 55.791 56.329 0.125 0.000 2.053 61 c CB -0.491 42.072 42.510 0.088 0.000 2.731 61 c HN 0.838 nan 8.230 nan 0.000 0.680 62 T N -2.744 111.867 114.554 0.095 0.000 2.864 62 T HA 0.643 5.002 4.350 0.014 0.000 0.289 62 T C -1.882 172.846 174.700 0.047 0.000 1.082 62 T CA -1.091 61.057 62.100 0.081 0.000 1.009 62 T CB 1.346 70.250 68.868 0.060 0.000 1.234 62 T HN 0.441 nan 8.240 nan 0.000 0.526 63 P HA -0.066 nan 4.420 nan 0.000 0.217 63 P C 1.170 178.477 177.300 0.012 0.000 1.148 63 P CA 1.634 64.742 63.100 0.015 0.000 0.828 63 P CB -0.299 31.406 31.700 0.009 0.000 0.783 64 T N -5.794 108.769 114.554 0.015 0.000 3.132 64 T HA 0.327 4.686 4.350 0.014 0.000 0.274 64 T C 0.408 175.116 174.700 0.013 0.000 1.011 64 T CA -0.383 61.723 62.100 0.011 0.000 0.899 64 T CB -0.150 68.723 68.868 0.009 0.000 1.089 64 T HN -0.025 nan 8.240 nan 0.000 0.543 65 S N 1.097 116.809 115.700 0.020 0.000 2.540 65 S HA 0.488 4.966 4.470 0.014 0.000 0.275 65 S C -1.210 173.406 174.600 0.027 0.000 1.123 65 S CA -0.770 57.443 58.200 0.020 0.000 0.907 65 S CB 1.253 64.465 63.200 0.020 0.000 1.081 65 S HN 0.354 nan 8.310 nan 0.000 0.476 66 D N 1.894 122.308 120.400 0.023 0.000 2.346 66 D HA 0.169 4.817 4.640 0.014 0.000 0.249 66 D C 0.192 176.516 176.300 0.041 0.000 1.308 66 D CA -0.141 53.876 54.000 0.029 0.000 0.987 66 D CB -0.006 40.810 40.800 0.027 0.000 1.114 66 D HN 0.433 nan 8.370 nan 0.000 0.529 67 S N -0.530 115.205 115.700 0.059 0.000 2.562 67 S HA 0.191 4.670 4.470 0.014 0.000 0.281 67 S C 0.071 174.685 174.600 0.023 0.000 1.333 67 S CA -0.749 57.500 58.200 0.082 0.000 1.052 67 S CB 0.804 64.102 63.200 0.163 0.000 0.884 67 S HN 0.213 nan 8.310 nan 0.000 0.506 68 V N 3.371 123.277 119.914 -0.013 0.000 2.334 68 V HA 0.196 4.325 4.120 0.014 0.000 0.267 68 V C -0.105 175.905 176.094 -0.140 0.000 1.040 68 V CA -0.564 61.697 62.300 -0.066 0.000 0.866 68 V CB -0.055 31.727 31.823 -0.069 0.000 1.019 68 V HN 0.988 nan 8.190 nan 0.000 0.468 69 c N 6.986 125.497 118.600 -0.149 0.000 2.322 69 c HA 0.724 5.303 4.570 0.014 0.000 0.324 69 c C -0.124 173.794 174.090 -0.287 0.000 1.284 69 c CA -0.745 55.444 56.329 -0.233 0.000 1.606 69 c CB 0.574 43.000 42.510 -0.140 0.000 2.251 69 c HN 0.614 nan 8.230 nan 0.000 0.502 70 L N 5.305 126.229 121.223 -0.497 0.000 2.342 70 L HA 0.625 4.974 4.340 0.014 0.000 0.271 70 L C -2.301 174.403 176.870 -0.277 0.000 1.008 70 L CA -2.151 52.449 54.840 -0.399 0.000 0.818 70 L CB 1.310 43.092 42.059 -0.461 0.000 1.296 70 L HN 0.350 nan 8.230 nan 0.000 0.427 71 P HA 0.048 nan 4.420 nan 0.000 0.266 71 P C -0.532 176.791 177.300 0.038 0.000 1.195 71 P CA -0.353 62.688 63.100 -0.099 0.000 0.768 71 P CB 0.297 31.902 31.700 -0.158 0.000 0.838 72 c N 3.023 121.622 118.600 -0.002 0.000 2.702 72 c HA 0.316 4.894 4.570 0.014 0.000 0.411 72 c C 1.747 175.794 174.090 -0.073 0.000 1.286 72 c CA 0.410 56.752 56.329 0.022 0.000 1.979 72 c CB -0.556 41.987 42.510 0.056 0.000 2.728 72 c HN 0.706 nan 8.230 nan 0.000 0.652 73 G N 2.545 111.345 108.800 0.001 0.000 2.621 73 G HA2 0.452 4.421 3.960 0.014 0.000 0.271 73 G HA3 0.452 4.421 3.960 0.014 0.000 0.271 73 G C -2.725 172.279 174.900 0.172 0.000 1.236 73 G CA -0.632 44.488 45.100 0.033 0.000 0.958 73 G HN 0.545 nan 8.290 nan 0.000 0.512 74 P HA 0.110 nan 4.420 nan 0.000 0.266 74 P C -0.336 177.058 177.300 0.157 0.000 1.195 74 P CA 0.335 63.559 63.100 0.207 0.000 0.768 74 P CB 0.449 32.215 31.700 0.109 0.000 0.838 75 D N -1.308 119.183 120.400 0.151 0.000 2.946 75 D HA -0.163 4.486 4.640 0.014 0.000 0.202 75 D C -0.173 176.234 176.300 0.178 0.000 1.068 75 D CA 1.216 55.315 54.000 0.164 0.000 1.011 75 D CB -0.882 39.978 40.800 0.100 0.000 1.105 75 D HN 0.555 nan 8.370 nan 0.000 0.425 76 E N -0.511 119.784 120.200 0.158 0.000 2.249 76 E HA 0.645 5.003 4.350 0.014 0.000 0.263 76 E C -0.317 176.332 176.600 0.082 0.000 0.950 76 E CA -0.931 55.491 56.400 0.037 0.000 0.827 76 E CB 2.007 31.710 29.700 0.006 0.000 1.220 76 E HN 0.295 nan 8.360 nan 0.000 0.411 77 Y N -1.296 118.851 120.300 -0.255 0.000 2.624 77 Y HA 0.653 5.212 4.550 0.015 0.000 0.334 77 Y C -2.094 173.735 175.900 -0.119 0.000 1.155 77 Y CA -1.185 56.813 58.100 -0.170 0.000 1.046 77 Y CB 1.241 39.501 38.460 -0.333 0.000 1.316 77 Y HN 0.364 nan 8.280 nan 0.000 0.457 78 L N 2.671 123.845 121.223 -0.081 0.000 2.470 78 L HA 0.349 4.698 4.340 0.014 0.000 0.268 78 L C -0.955 175.936 176.870 0.034 0.000 0.964 78 L CA -0.728 54.021 54.840 -0.152 0.000 0.839 78 L CB 2.340 44.320 42.059 -0.133 0.000 1.276 78 L HN 0.928 nan 8.230 nan 0.000 0.403 79 D N -0.380 120.071 120.400 0.085 0.000 2.395 79 D HA 0.058 4.707 4.640 0.014 0.000 0.213 79 D C 0.295 176.620 176.300 0.042 0.000 1.110 79 D CA 0.005 54.073 54.000 0.112 0.000 0.835 79 D CB 0.444 41.363 40.800 0.199 0.000 0.965 79 D HN 0.463 nan 8.370 nan 0.000 0.505 80 T N -4.031 110.523 114.554 0.000 0.000 2.916 80 T HA 0.475 4.833 4.350 0.014 0.000 0.292 80 T C -0.723 173.959 174.700 -0.030 0.000 1.055 80 T CA -0.983 61.140 62.100 0.039 0.000 1.009 80 T CB 0.882 69.798 68.868 0.079 0.000 1.118 80 T HN -0.002 nan 8.240 nan 0.000 0.497 81 W N 3.329 124.636 121.300 0.012 0.000 2.591 81 W HA 0.356 5.025 4.660 0.015 0.000 0.330 81 W C 0.790 177.312 176.519 0.006 0.000 1.435 81 W CA 0.372 57.719 57.345 0.003 0.000 1.350 81 W CB -0.165 29.291 29.460 -0.008 0.000 1.434 81 W HN 1.010 nan 8.180 nan 0.000 0.553 82 N N 0.463 119.242 118.700 0.132 0.000 2.697 82 N HA 0.485 5.234 4.740 0.014 0.000 0.272 82 N C -0.684 174.833 175.510 0.012 0.000 1.381 82 N CA -1.104 51.980 53.050 0.057 0.000 0.797 82 N CB 1.400 39.880 38.487 -0.011 0.000 1.523 82 N HN 0.427 nan 8.380 nan 0.000 0.518 83 E N -1.215 118.940 120.200 -0.075 0.000 2.995 83 E HA 0.219 4.578 4.350 0.014 0.000 0.203 83 E C -0.840 175.657 176.600 -0.172 0.000 0.980 83 E CA -0.611 55.649 56.400 -0.234 0.000 1.172 83 E CB 0.200 29.613 29.700 -0.479 0.000 1.088 83 E HN 0.408 nan 8.360 nan 0.000 0.463 84 E N 2.053 122.201 120.200 -0.086 0.000 2.338 84 E HA -0.003 4.356 4.350 0.014 0.000 0.272 84 E C 0.215 176.816 176.600 0.001 0.000 1.029 84 E CA 0.057 56.422 56.400 -0.058 0.000 0.872 84 E CB 0.999 30.662 29.700 -0.062 0.000 1.015 84 E HN 0.407 nan 8.360 nan 0.000 0.417 85 D N 1.342 121.730 120.400 -0.019 0.000 2.323 85 D HA -0.075 4.574 4.640 0.014 0.000 0.209 85 D C 0.159 176.433 176.300 -0.043 0.000 0.973 85 D CA 0.649 54.669 54.000 0.034 0.000 0.874 85 D CB 0.081 40.869 40.800 -0.020 0.000 0.930 85 D HN 0.331 nan 8.370 nan 0.000 0.521 86 K N -1.329 118.979 120.400 -0.154 0.000 2.536 86 K HA 0.586 4.915 4.320 0.014 0.000 0.269 86 K C -1.253 175.180 176.600 -0.279 0.000 0.965 86 K CA -0.995 55.086 56.287 -0.344 0.000 0.860 86 K CB 1.460 33.800 32.500 -0.267 0.000 1.423 86 K HN -0.066 nan 8.250 nan 0.000 0.438 87 c N 1.294 119.689 118.600 -0.341 0.000 2.347 87 c HA 0.464 5.043 4.570 0.014 0.000 0.366 87 c C 0.394 174.299 174.090 -0.309 0.000 1.241 87 c CA -0.878 55.281 56.329 -0.283 0.000 2.360 87 c CB -0.239 42.132 42.510 -0.231 0.000 2.290 87 c HN 0.635 nan 8.230 nan 0.000 0.587 88 L N 1.643 122.590 121.223 -0.459 0.000 2.418 88 L HA 0.401 4.750 4.340 0.014 0.000 0.265 88 L C -0.103 176.577 176.870 -0.317 0.000 1.143 88 L CA -0.419 54.147 54.840 -0.457 0.000 0.809 88 L CB 0.242 41.850 42.059 -0.751 0.000 1.124 88 L HN 0.428 nan 8.230 nan 0.000 0.456 89 L N 2.192 123.339 121.223 -0.128 0.000 2.276 89 L HA 0.317 4.666 4.340 0.014 0.000 0.286 89 L C 0.070 177.009 176.870 0.114 0.000 1.061 89 L CA -0.030 54.800 54.840 -0.016 0.000 0.807 89 L CB 0.344 42.399 42.059 -0.007 0.000 1.177 89 L HN 0.347 nan 8.230 nan 0.000 0.429 90 H N 4.195 123.377 119.070 0.187 0.000 2.848 90 H HA 0.145 4.711 4.556 0.015 0.000 0.341 90 H C -0.208 175.140 175.328 0.033 0.000 1.060 90 H CA 0.295 56.403 56.048 0.100 0.000 1.444 90 H CB 0.612 30.372 29.762 -0.005 0.000 1.446 90 H HN 0.524 nan 8.280 nan 0.000 0.583 91 K N 1.660 122.150 120.400 0.151 0.000 2.218 91 K HA 0.180 4.509 4.320 0.014 0.000 0.276 91 K C 0.010 176.618 176.600 0.014 0.000 1.022 91 K CA -0.545 55.779 56.287 0.061 0.000 0.946 91 K CB 1.672 34.193 32.500 0.034 0.000 1.000 91 K HN 0.212 nan 8.250 nan 0.000 0.468 92 V N 3.099 123.011 119.914 -0.002 0.000 2.843 92 V HA -0.048 4.081 4.120 0.014 0.000 0.305 92 V C -0.156 175.908 176.094 -0.051 0.000 1.065 92 V CA -0.432 61.848 62.300 -0.033 0.000 1.116 92 V CB 0.436 32.245 31.823 -0.023 0.000 0.968 92 V HN 0.840 nan 8.190 nan 0.000 0.487 93 c N 5.631 124.185 118.600 -0.076 0.000 2.632 93 c HA 0.132 4.711 4.570 0.014 0.000 0.415 93 c C 0.468 174.526 174.090 -0.053 0.000 1.332 93 c CA -0.578 55.702 56.329 -0.082 0.000 1.874 93 c CB -0.230 42.216 42.510 -0.106 0.000 2.596 93 c HN 0.907 nan 8.230 nan 0.000 0.590 94 D N 1.912 122.289 120.400 -0.038 0.000 2.348 94 D HA 0.222 4.871 4.640 0.014 0.000 0.259 94 D C 0.916 177.205 176.300 -0.019 0.000 1.296 94 D CA 0.153 54.144 54.000 -0.016 0.000 0.931 94 D CB 0.867 41.671 40.800 0.007 0.000 1.067 94 D HN 0.673 nan 8.370 nan 0.000 0.503 95 A N 3.511 126.314 122.820 -0.028 0.000 1.972 95 A HA -0.055 4.273 4.320 0.014 0.000 0.219 95 A C 2.091 179.653 177.584 -0.037 0.000 1.169 95 A CA 1.532 53.547 52.037 -0.037 0.000 0.635 95 A CB -0.587 18.391 19.000 -0.037 0.000 0.810 95 A HN 0.614 nan 8.150 nan 0.000 0.446 96 G N -0.552 108.234 108.800 -0.024 0.000 2.470 96 G HA2 -0.182 3.787 3.960 0.014 0.000 0.220 96 G HA3 -0.182 3.787 3.960 0.014 0.000 0.220 96 G C 1.419 176.306 174.900 -0.021 0.000 1.121 96 G CA 0.949 46.035 45.100 -0.022 0.000 0.766 96 G HN 0.588 nan 8.290 nan 0.000 0.553 97 K N -0.193 120.204 120.400 -0.004 0.000 2.372 97 K HA 0.483 4.812 4.320 0.014 0.000 0.200 97 K C 1.178 177.774 176.600 -0.006 0.000 1.022 97 K CA 0.318 56.618 56.287 0.021 0.000 1.125 97 K CB 0.548 33.106 32.500 0.098 0.000 0.855 97 K HN 0.249 nan 8.250 nan 0.000 0.524 98 A N 1.086 123.867 122.820 -0.064 0.000 2.905 98 A HA -0.187 4.142 4.320 0.014 0.000 0.260 98 A C -0.047 177.493 177.584 -0.074 0.000 1.398 98 A CA 0.542 52.500 52.037 -0.132 0.000 0.840 98 A CB -2.351 16.468 19.000 -0.302 0.000 1.059 98 A HN 0.273 nan 8.150 nan 0.000 0.647 99 L N -0.468 120.738 121.223 -0.028 0.000 2.343 99 L HA 0.735 5.084 4.340 0.014 0.000 0.275 99 L C 0.504 177.341 176.870 -0.056 0.000 1.056 99 L CA -0.581 54.241 54.840 -0.030 0.000 0.804 99 L CB 1.776 43.815 42.059 -0.034 0.000 1.203 99 L HN 0.644 nan 8.230 nan 0.000 0.440 100 V N -0.570 119.306 119.914 -0.064 0.000 2.876 100 V HA 0.846 4.974 4.120 0.014 0.000 0.312 100 V C -0.087 175.951 176.094 -0.094 0.000 1.085 100 V CA -0.972 61.286 62.300 -0.070 0.000 0.945 100 V CB 1.549 33.339 31.823 -0.055 0.000 1.017 100 V HN 0.820 nan 8.190 nan 0.000 0.428 101 A N 2.989 125.745 122.820 -0.106 0.000 2.425 101 A HA 0.688 5.017 4.320 0.014 0.000 0.249 101 A C -0.064 177.445 177.584 -0.125 0.000 1.084 101 A CA -0.296 51.658 52.037 -0.139 0.000 0.781 101 A CB 0.528 19.429 19.000 -0.164 0.000 1.019 101 A HN 1.410 nan 8.150 nan 0.000 0.490 102 V N 2.836 122.667 119.914 -0.138 0.000 2.435 102 V HA 0.310 4.438 4.120 0.014 0.000 0.290 102 V C -0.355 175.659 176.094 -0.133 0.000 1.030 102 V CA -0.323 61.908 62.300 -0.115 0.000 0.881 102 V CB 1.082 32.844 31.823 -0.101 0.000 0.983 102 V HN 1.004 nan 8.190 nan 0.000 0.445 103 D N 4.349 124.683 120.400 -0.110 0.000 2.697 103 D HA -0.149 4.500 4.640 0.014 0.000 0.235 103 D C -1.183 175.016 176.300 -0.169 0.000 1.167 103 D CA 0.803 54.735 54.000 -0.114 0.000 0.656 103 D CB -0.478 40.263 40.800 -0.098 0.000 1.025 103 D HN 0.542 nan 8.370 nan 0.000 0.419 104 P HA -0.163 nan 4.420 nan 0.000 0.218 104 P C 1.566 178.710 177.300 -0.259 0.000 1.146 104 P CA 1.709 64.666 63.100 -0.237 0.000 0.813 104 P CB 0.079 31.681 31.700 -0.163 0.000 0.778 105 G N -0.769 107.915 108.800 -0.192 0.000 2.744 105 G HA2 -0.131 3.838 3.960 0.014 0.000 0.211 105 G HA3 -0.131 3.838 3.960 0.014 0.000 0.211 105 G C 0.794 175.479 174.900 -0.359 0.000 1.143 105 G CA -0.161 44.803 45.100 -0.227 0.000 0.788 105 G HN 0.272 nan 8.290 nan 0.000 0.534 106 N N 0.953 119.512 118.700 -0.235 0.000 2.447 106 N HA -0.028 4.720 4.740 0.014 0.000 0.263 106 N C 0.701 176.160 175.510 -0.084 0.000 1.226 106 N CA 0.126 53.099 53.050 -0.130 0.000 0.906 106 N CB 0.195 38.628 38.487 -0.090 0.000 1.060 106 N HN 0.319 nan 8.380 nan 0.000 0.468 107 H N 0.892 120.043 119.070 0.136 0.000 2.586 107 H HA 0.064 4.629 4.556 0.015 0.000 0.273 107 H C 0.822 176.239 175.328 0.148 0.000 0.997 107 H CA 0.651 56.802 56.048 0.172 0.000 1.177 107 H CB 0.488 30.305 29.762 0.091 0.000 1.471 107 H HN 0.641 nan 8.280 nan 0.000 0.538 108 T N -2.108 112.560 114.554 0.190 0.000 3.069 108 T HA 0.541 4.900 4.350 0.014 0.000 0.252 108 T C 0.751 175.519 174.700 0.115 0.000 1.053 108 T CA 0.069 62.236 62.100 0.111 0.000 0.964 108 T CB 0.437 69.330 68.868 0.041 0.000 1.005 108 T HN 0.269 nan 8.240 nan 0.000 0.532 109 A N 1.850 124.738 122.820 0.112 0.000 2.606 109 A HA 0.756 5.085 4.320 0.014 0.000 0.293 109 A C -3.094 174.386 177.584 -0.172 0.000 1.082 109 A CA -1.917 50.137 52.037 0.028 0.000 0.685 109 A CB 1.022 20.015 19.000 -0.011 0.000 1.284 109 A HN 0.088 nan 8.150 nan 0.000 0.408 110 P HA 0.110 nan 4.420 nan 0.000 0.266 110 P C -0.301 176.823 177.300 -0.294 0.000 1.195 110 P CA -0.048 62.797 63.100 -0.425 0.000 0.768 110 P CB 0.446 32.047 31.700 -0.165 0.000 0.838 111 R N 3.151 123.452 120.500 -0.331 0.000 2.623 111 R HA 0.094 4.443 4.340 0.014 0.000 0.271 111 R C 0.186 176.337 176.300 -0.249 0.000 1.043 111 R CA 0.043 55.922 56.100 -0.368 0.000 1.083 111 R CB 0.360 30.389 30.300 -0.452 0.000 0.974 111 R HN 0.454 nan 8.270 nan 0.000 0.436 112 R N 3.582 123.942 120.500 -0.234 0.000 2.562 112 R HA 0.404 4.752 4.340 0.014 0.000 0.298 112 R C -0.775 175.403 176.300 -0.203 0.000 0.961 112 R CA -0.753 55.227 56.100 -0.199 0.000 0.881 112 R CB 1.792 31.995 30.300 -0.162 0.000 1.159 112 R HN 0.613 nan 8.270 nan 0.000 0.450 113 c N 0.960 119.426 118.600 -0.223 0.000 2.401 113 c HA 0.951 5.529 4.570 0.014 0.000 0.356 113 c C 0.155 174.121 174.090 -0.206 0.000 1.192 113 c CA -0.426 55.775 56.329 -0.213 0.000 2.028 113 c CB 1.555 43.919 42.510 -0.244 0.000 2.344 113 c HN 0.907 nan 8.230 nan 0.000 0.525 114 A N -0.042 122.693 122.820 -0.142 0.000 2.594 114 A HA 0.661 4.990 4.320 0.014 0.000 0.295 114 A C -0.787 176.789 177.584 -0.013 0.000 1.071 114 A CA -0.321 51.668 52.037 -0.080 0.000 0.685 114 A CB 0.237 19.210 19.000 -0.045 0.000 1.285 114 A HN 0.928 nan 8.150 nan 0.000 0.405 115 c N 1.009 119.658 118.600 0.081 0.000 2.679 115 c HA 0.445 5.023 4.570 0.014 0.000 0.417 115 c C 1.674 175.810 174.090 0.077 0.000 1.302 115 c CA 0.436 56.836 56.329 0.118 0.000 1.973 115 c CB -0.077 42.569 42.510 0.226 0.000 2.715 115 c HN 0.920 nan 8.230 nan 0.000 0.628 116 T N 1.881 116.448 114.554 0.022 0.000 2.855 116 T HA 0.344 4.703 4.350 0.014 0.000 0.322 116 T C 0.498 175.274 174.700 0.126 0.000 1.088 116 T CA 0.006 62.119 62.100 0.021 0.000 1.104 116 T CB 0.260 69.089 68.868 -0.065 0.000 0.996 116 T HN 1.006 nan 8.240 nan 0.000 0.549 117 A N 1.805 124.688 122.820 0.105 0.000 2.567 117 A HA 0.464 4.793 4.320 0.014 0.000 0.240 117 A C 1.626 179.338 177.584 0.213 0.000 1.053 117 A CA 0.501 52.612 52.037 0.125 0.000 0.755 117 A CB -1.106 17.938 19.000 0.074 0.000 0.978 117 A HN 2.009 nan 8.150 nan 0.000 0.507 118 G N 0.724 109.629 108.800 0.175 0.000 2.176 118 G HA2 -0.225 3.744 3.960 0.014 0.000 0.232 118 G HA3 -0.225 3.744 3.960 0.014 0.000 0.232 118 G C -0.086 174.816 174.900 0.004 0.000 0.986 118 G CA 0.572 45.739 45.100 0.111 0.000 0.643 118 G HN 0.935 nan 8.290 nan 0.000 0.522 119 Y N 1.001 121.345 120.300 0.073 0.000 2.570 119 Y HA 0.746 5.300 4.550 0.006 0.000 0.345 119 Y C 0.467 176.438 175.900 0.119 0.000 1.014 119 Y CA -0.725 57.407 58.100 0.053 0.000 1.063 119 Y CB 1.762 40.223 38.460 0.000 0.000 1.272 119 Y HN 0.389 nan 8.280 nan 0.000 0.477 120 H N -0.559 118.627 119.070 0.195 0.000 2.768 120 H HA 0.149 4.713 4.556 0.014 0.000 0.371 120 H C -1.323 174.134 175.328 0.216 0.000 1.151 120 H CA -1.247 54.905 56.048 0.173 0.000 1.165 120 H CB 1.304 31.123 29.762 0.095 0.000 1.722 120 H HN 0.861 nan 8.280 nan 0.000 0.543 121 W N 4.096 125.457 121.300 0.102 0.000 2.368 121 W HA 0.068 4.735 4.660 0.012 0.000 0.316 121 W C -0.630 175.947 176.519 0.097 0.000 1.375 121 W CA 0.000 57.373 57.345 0.046 0.000 1.261 121 W CB 0.693 30.178 29.460 0.042 0.000 1.298 121 W HN 0.624 nan 8.180 nan 0.000 0.539 122 N N 3.623 122.076 118.700 -0.412 0.000 2.425 122 N HA 0.052 4.801 4.740 0.014 0.000 0.268 122 N C 0.311 175.544 175.510 -0.463 0.000 0.991 122 N CA 0.003 52.886 53.050 -0.278 0.000 0.931 122 N CB 1.664 40.014 38.487 -0.228 0.000 1.130 122 N HN 0.302 nan 8.380 nan 0.000 0.493 123 S N 2.404 118.005 115.700 -0.166 0.000 2.453 123 S HA -0.061 4.418 4.470 0.014 0.000 0.231 123 S C 0.807 175.354 174.600 -0.088 0.000 1.005 123 S CA 0.533 58.690 58.200 -0.071 0.000 0.949 123 S CB 0.160 63.396 63.200 0.059 0.000 0.774 123 S HN 0.615 nan 8.310 nan 0.000 0.510 124 D N 1.066 121.405 120.400 -0.102 0.000 2.149 124 D HA -0.032 4.617 4.640 0.014 0.000 0.201 124 D C 2.046 178.278 176.300 -0.113 0.000 0.972 124 D CA 1.144 55.097 54.000 -0.079 0.000 0.835 124 D CB -0.226 40.538 40.800 -0.059 0.000 0.966 124 D HN 0.630 nan 8.370 nan 0.000 0.476 125 C N -0.339 118.847 119.300 -0.191 0.000 2.926 125 C HA 0.314 4.783 4.460 0.014 0.000 0.272 125 C C 0.574 175.387 174.990 -0.295 0.000 1.249 125 C CA -0.535 58.359 59.018 -0.207 0.000 1.691 125 C CB -0.621 26.993 27.740 -0.210 0.000 1.983 125 C HN 0.189 nan 8.230 nan 0.000 0.615 126 E N 0.783 120.727 120.200 -0.428 0.000 2.197 126 E HA -0.216 4.142 4.350 0.014 0.000 0.184 126 E C 0.120 176.044 176.600 -1.127 0.000 1.439 126 E CA 0.784 56.796 56.400 -0.646 0.000 0.688 126 E CB -1.770 27.911 29.700 -0.031 0.000 1.090 126 E HN 1.006 nan 8.360 nan 0.000 0.341 127 C N -2.245 116.163 119.300 -1.487 0.000 3.311 127 C HA 0.583 5.052 4.460 0.014 0.000 0.325 127 C C 0.361 174.962 174.990 -0.648 0.000 1.352 127 C CA -1.107 57.377 59.018 -0.891 0.000 1.308 127 C CB 1.283 28.791 27.740 -0.385 0.000 1.619 127 C HN 0.442 nan 8.230 nan 0.000 0.469 128 c N 3.495 121.980 118.600 -0.192 0.000 2.499 128 c HA 0.706 5.284 4.570 0.014 0.000 0.386 128 c C 0.399 174.463 174.090 -0.044 0.000 1.293 128 c CA -0.101 56.216 56.329 -0.020 0.000 1.884 128 c CB -0.869 41.694 42.510 0.090 0.000 2.509 128 c HN 0.815 nan 8.230 nan 0.000 0.566 129 R N 2.055 122.424 120.500 -0.218 0.000 2.711 129 R HA 0.447 4.796 4.340 0.014 0.000 0.284 129 R C -0.176 175.922 176.300 -0.337 0.000 0.968 129 R CA -0.884 55.060 56.100 -0.260 0.000 0.924 129 R CB 1.105 31.172 30.300 -0.388 0.000 1.162 129 R HN 0.737 nan 8.270 nan 0.000 0.465 130 R N 1.612 121.919 120.500 -0.321 0.000 2.585 130 R HA -0.008 4.341 4.340 0.014 0.000 0.275 130 R C -0.229 175.942 176.300 -0.217 0.000 1.018 130 R CA 0.105 55.826 56.100 -0.631 0.000 1.072 130 R CB 0.280 30.324 30.300 -0.426 0.000 0.953 130 R HN 0.378 nan 8.270 nan 0.000 0.419 131 N N 1.752 120.350 118.700 -0.170 0.000 2.492 131 N HA 0.007 4.756 4.740 0.014 0.000 0.260 131 N C -0.701 174.807 175.510 -0.005 0.000 1.215 131 N CA 0.320 53.406 53.050 0.060 0.000 0.923 131 N CB 0.839 39.344 38.487 0.031 0.000 1.092 131 N HN 0.513 nan 8.380 nan 0.000 0.448 132 T N 2.011 116.565 114.554 -0.000 0.000 2.934 132 T HA 0.003 4.362 4.350 0.014 0.000 0.306 132 T C 0.381 175.077 174.700 -0.007 0.000 1.042 132 T CA 0.216 62.304 62.100 -0.019 0.000 1.145 132 T CB 0.149 68.988 68.868 -0.049 0.000 0.982 132 T HN 0.290 nan 8.240 nan 0.000 0.544 133 E N 1.359 121.569 120.200 0.017 0.000 2.197 133 E HA 0.265 4.624 4.350 0.014 0.000 0.281 133 E C -0.476 176.167 176.600 0.071 0.000 0.995 133 E CA -0.683 55.757 56.400 0.067 0.000 0.808 133 E CB 0.764 30.540 29.700 0.127 0.000 1.093 133 E HN 0.593 nan 8.360 nan 0.000 0.394 134 c N 3.390 122.018 118.600 0.046 0.000 2.499 134 c HA 0.435 5.013 4.570 0.014 0.000 0.386 134 c C 1.058 175.139 174.090 -0.014 0.000 1.293 134 c CA -0.724 55.609 56.329 0.006 0.000 1.884 134 c CB -0.772 41.762 42.510 0.040 0.000 2.509 134 c HN 0.771 nan 8.230 nan 0.000 0.566 135 A N 5.776 128.541 122.820 -0.092 0.000 2.429 135 A HA 0.447 4.776 4.320 0.014 0.000 0.242 135 A C -2.256 175.165 177.584 -0.271 0.000 1.088 135 A CA -0.708 51.114 52.037 -0.358 0.000 0.784 135 A CB -0.481 18.405 19.000 -0.189 0.000 1.038 135 A HN 0.688 nan 8.150 nan 0.000 0.501 136 P HA 0.225 nan 4.420 nan 0.000 0.264 136 P C 0.964 178.264 177.300 0.001 0.000 1.183 136 P CA 2.067 65.049 63.100 -0.198 0.000 0.763 136 P CB 0.522 32.089 31.700 -0.221 0.000 0.807 137 G N 0.917 109.726 108.800 0.016 0.000 2.195 137 G HA2 -0.234 3.735 3.960 0.014 0.000 0.246 137 G HA3 -0.234 3.735 3.960 0.014 0.000 0.246 137 G C -0.151 174.606 174.900 -0.238 0.000 0.984 137 G CA -0.474 44.593 45.100 -0.055 0.000 0.633 137 G HN 0.419 nan 8.290 nan 0.000 0.525 138 F N 0.430 120.328 119.950 -0.087 0.000 2.561 138 F HA 0.725 5.261 4.527 0.014 0.000 0.321 138 F C 0.731 176.463 175.800 -0.112 0.000 1.065 138 F CA -0.019 57.927 58.000 -0.091 0.000 0.934 138 F CB 2.302 41.254 39.000 -0.079 0.000 1.215 138 F HN 0.291 nan 8.300 nan 0.000 0.471 139 G N 0.139 108.976 108.800 0.062 0.000 2.574 139 G HA2 0.642 4.610 3.960 0.014 0.000 0.299 139 G HA3 0.642 4.610 3.960 0.014 0.000 0.299 139 G C -1.708 173.171 174.900 -0.036 0.000 1.298 139 G CA -0.981 44.091 45.100 -0.046 0.000 0.952 139 G HN 0.822 nan 8.290 nan 0.000 0.477 140 A N 0.694 123.474 122.820 -0.065 0.000 2.409 140 A HA 0.499 4.828 4.320 0.014 0.000 0.262 140 A C 0.566 178.112 177.584 -0.064 0.000 1.113 140 A CA -0.222 51.807 52.037 -0.015 0.000 0.790 140 A CB 0.171 19.216 19.000 0.076 0.000 1.046 140 A HN 0.635 nan 8.150 nan 0.000 0.496 141 Q N 1.463 121.266 119.800 0.005 0.000 2.311 141 Q HA 0.148 4.496 4.340 0.014 0.000 0.272 141 Q C -0.546 175.557 176.000 0.172 0.000 1.012 141 Q CA 0.697 56.509 55.803 0.014 0.000 0.891 141 Q CB 0.510 29.254 28.738 0.009 0.000 1.201 141 Q HN 0.831 nan 8.270 nan 0.000 0.391 142 H N 1.928 120.972 119.070 -0.043 0.000 2.573 142 H HA 0.381 4.945 4.556 0.013 0.000 0.351 142 H C -1.752 173.557 175.328 -0.031 0.000 1.163 142 H CA -2.211 53.816 56.048 -0.034 0.000 1.205 142 H CB 1.376 31.116 29.762 -0.036 0.000 1.605 142 H HN 0.560 nan 8.280 nan 0.000 0.525 143 P HA 0.113 nan 4.420 nan 0.000 0.275 143 P C -0.390 176.882 177.300 -0.048 0.000 1.228 143 P CA -0.383 62.694 63.100 -0.038 0.000 0.786 143 P CB 1.091 32.765 31.700 -0.044 0.000 0.927 144 L N 1.950 123.085 121.223 -0.146 0.000 2.485 144 L HA 0.068 4.416 4.340 0.014 0.000 0.275 144 L C 1.029 177.875 176.870 -0.040 0.000 1.207 144 L CA 0.033 54.831 54.840 -0.070 0.000 0.855 144 L CB -0.085 41.912 42.059 -0.103 0.000 1.114 144 L HN 0.294 nan 8.230 nan 0.000 0.485 145 Q N 2.786 122.580 119.800 -0.010 0.000 2.290 145 Q HA 0.329 4.678 4.340 0.014 0.000 0.259 145 Q C -0.598 175.412 176.000 0.016 0.000 0.941 145 Q CA -1.049 54.754 55.803 -0.000 0.000 0.912 145 Q CB 2.238 30.980 28.738 0.006 0.000 1.244 145 Q HN 0.395 nan 8.270 nan 0.000 0.441 146 L N 3.781 125.012 121.223 0.013 0.000 2.540 146 L HA -0.038 4.311 4.340 0.014 0.000 0.276 146 L C 0.665 177.567 176.870 0.054 0.000 1.212 146 L CA 1.049 55.906 54.840 0.028 0.000 0.893 146 L CB -0.114 41.950 42.059 0.008 0.000 1.138 146 L HN 0.755 nan 8.230 nan 0.000 0.491 147 N N 1.365 120.122 118.700 0.095 0.000 2.909 147 N HA -0.208 4.540 4.740 0.014 0.000 0.242 147 N C -0.900 174.728 175.510 0.197 0.000 0.975 147 N CA 1.329 54.470 53.050 0.151 0.000 0.921 147 N CB -0.558 37.992 38.487 0.104 0.000 1.112 147 N HN 0.669 nan 8.380 nan 0.000 0.581 148 K N 0.457 120.940 120.400 0.139 0.000 2.259 148 K HA 0.269 4.598 4.320 0.014 0.000 0.249 148 K C -0.699 175.900 176.600 -0.002 0.000 0.942 148 K CA -0.764 55.571 56.287 0.080 0.000 0.816 148 K CB 1.496 34.014 32.500 0.030 0.000 1.155 148 K HN 0.041 nan 8.250 nan 0.000 0.428 149 D N 1.048 121.296 120.400 -0.252 0.000 2.372 149 D HA 0.030 4.678 4.640 0.014 0.000 0.243 149 D C -0.530 175.661 176.300 -0.181 0.000 1.121 149 D CA 0.384 54.101 54.000 -0.471 0.000 0.898 149 D CB 0.833 41.096 40.800 -0.895 0.000 1.202 149 D HN 0.241 nan 8.370 nan 0.000 0.428 150 T N 2.163 116.650 114.554 -0.112 0.000 2.902 150 T HA 0.183 4.542 4.350 0.014 0.000 0.301 150 T C -0.087 174.579 174.700 -0.057 0.000 1.012 150 T CA -0.338 61.735 62.100 -0.046 0.000 1.151 150 T CB 0.529 69.390 68.868 -0.012 0.000 0.946 150 T HN 0.084 nan 8.240 nan 0.000 0.542 151 V N 3.901 123.798 119.914 -0.028 0.000 2.394 151 V HA 0.247 4.375 4.120 0.014 0.000 0.282 151 V C 0.319 176.411 176.094 -0.003 0.000 1.031 151 V CA -0.810 61.475 62.300 -0.025 0.000 0.881 151 V CB 0.972 32.785 31.823 -0.018 0.000 0.982 151 V HN 1.036 nan 8.190 nan 0.000 0.451 152 c N 3.885 122.484 118.600 -0.003 0.000 2.341 152 c HA 0.737 5.315 4.570 0.014 0.000 0.338 152 c C 0.661 174.833 174.090 0.137 0.000 1.257 152 c CA -0.304 56.052 56.329 0.044 0.000 1.883 152 c CB 0.909 43.404 42.510 -0.025 0.000 2.334 152 c HN 0.925 nan 8.230 nan 0.000 0.524 153 T N 3.385 118.050 114.554 0.185 0.000 2.900 153 T HA 0.555 4.914 4.350 0.014 0.000 0.295 153 T C -2.948 171.787 174.700 0.058 0.000 1.044 153 T CA -1.435 60.754 62.100 0.147 0.000 0.995 153 T CB 1.528 70.395 68.868 -0.001 0.000 1.072 153 T HN 0.365 nan 8.240 nan 0.000 0.473 154 P HA 0.226 nan 4.420 nan 0.000 0.268 154 P C -0.335 176.743 177.300 -0.370 0.000 1.204 154 P CA -0.411 62.308 63.100 -0.635 0.000 0.768 154 P CB 0.032 31.425 31.700 -0.513 0.000 0.842 155 c N 4.089 122.473 118.600 -0.360 0.000 2.634 155 c HA 0.103 4.682 4.570 0.014 0.000 0.418 155 c C 1.171 175.141 174.090 -0.200 0.000 1.373 155 c CA -0.192 55.998 56.329 -0.230 0.000 1.756 155 c CB -1.435 40.996 42.510 -0.132 0.000 2.589 155 c HN 0.470 nan 8.230 nan 0.000 0.602 156 L N 3.663 124.768 121.223 -0.196 0.000 2.436 156 L HA 0.256 4.604 4.340 0.014 0.000 0.265 156 L C 0.476 177.307 176.870 -0.066 0.000 1.168 156 L CA -0.392 54.372 54.840 -0.127 0.000 0.815 156 L CB 0.174 42.137 42.059 -0.160 0.000 1.109 156 L HN 0.521 nan 8.230 nan 0.000 0.462 157 L N 2.274 123.433 121.223 -0.107 0.000 2.593 157 L HA -0.032 4.317 4.340 0.014 0.000 0.287 157 L C 1.227 177.823 176.870 -0.457 0.000 1.243 157 L CA 1.196 55.889 54.840 -0.246 0.000 0.890 157 L CB 0.012 42.009 42.059 -0.103 0.000 1.134 157 L HN 1.013 nan 8.230 nan 0.000 0.502 158 G N 2.257 110.223 108.800 -1.390 0.000 2.195 158 G HA2 -0.247 3.722 3.960 0.014 0.000 0.224 158 G HA3 -0.247 3.722 3.960 0.014 0.000 0.224 158 G C -0.244 173.613 174.900 -1.739 0.000 0.990 158 G CA -0.473 43.661 45.100 -1.611 0.000 0.639 158 G HN 0.419 nan 8.290 nan 0.000 0.514 159 F N -0.128 119.198 119.950 -1.040 0.000 2.599 159 F HA 0.805 5.340 4.527 0.013 0.000 0.311 159 F C -0.026 175.658 175.800 -0.193 0.000 1.076 159 F CA -1.218 56.505 58.000 -0.462 0.000 0.937 159 F CB 1.800 40.611 39.000 -0.316 0.000 1.282 159 F HN 0.278 nan 8.300 nan 0.000 0.460 160 F N -0.539 119.431 119.950 0.032 0.000 2.662 160 F HA 0.828 5.363 4.527 0.013 0.000 0.312 160 F C -1.049 174.787 175.800 0.060 0.000 1.113 160 F CA -1.094 56.960 58.000 0.090 0.000 0.951 160 F CB 1.960 41.106 39.000 0.244 0.000 1.344 160 F HN 0.379 nan 8.300 nan 0.000 0.462 161 S N 0.726 116.439 115.700 0.022 0.000 2.677 161 S HA 0.326 4.804 4.470 0.014 0.000 0.283 161 S C -0.882 173.786 174.600 0.112 0.000 1.159 161 S CA -0.430 57.715 58.200 -0.091 0.000 1.001 161 S CB 1.044 64.178 63.200 -0.110 0.000 1.032 161 S HN 0.826 nan 8.310 nan 0.000 0.487 162 D N 2.970 123.472 120.400 0.171 0.000 2.363 162 D HA 0.163 4.811 4.640 0.014 0.000 0.214 162 D C 0.684 177.014 176.300 0.050 0.000 1.093 162 D CA 0.085 54.183 54.000 0.164 0.000 0.837 162 D CB 0.070 41.028 40.800 0.262 0.000 0.948 162 D HN 0.416 nan 8.370 nan 0.000 0.507 163 V N -3.351 116.558 119.914 -0.009 0.000 3.040 163 V HA 0.631 4.760 4.120 0.014 0.000 0.312 163 V C -0.821 175.212 176.094 -0.101 0.000 1.115 163 V CA -1.429 60.872 62.300 0.001 0.000 0.998 163 V CB 1.454 33.320 31.823 0.072 0.000 1.042 163 V HN -0.171 nan 8.190 nan 0.000 0.433 164 F N 2.125 122.100 119.950 0.041 0.000 2.445 164 F HA 0.719 5.253 4.527 0.013 0.000 0.359 164 F C 0.830 176.640 175.800 0.017 0.000 1.101 164 F CA 0.623 58.638 58.000 0.025 0.000 1.177 164 F CB 1.287 40.295 39.000 0.013 0.000 1.110 164 F HN 0.799 nan 8.300 nan 0.000 0.522 165 S N 0.995 116.785 115.700 0.149 0.000 2.548 165 S HA 0.287 4.765 4.470 0.014 0.000 0.278 165 S C 0.241 174.882 174.600 0.067 0.000 1.150 165 S CA -0.337 57.919 58.200 0.093 0.000 0.907 165 S CB 1.122 64.360 63.200 0.063 0.000 1.108 165 S HN 0.628 nan 8.310 nan 0.000 0.459 166 S N 2.164 117.896 115.700 0.053 0.000 2.593 166 S HA 0.091 4.570 4.470 0.014 0.000 0.217 166 S C 1.198 175.831 174.600 0.055 0.000 0.966 166 S CA 0.864 59.087 58.200 0.038 0.000 0.914 166 S CB -0.372 62.835 63.200 0.012 0.000 0.776 166 S HN 0.939 nan 8.310 nan 0.000 0.523 167 T N -2.844 111.753 114.554 0.073 0.000 3.028 167 T HA 0.228 4.587 4.350 0.014 0.000 0.250 167 T C -0.156 174.658 174.700 0.189 0.000 0.979 167 T CA -0.195 61.977 62.100 0.119 0.000 1.004 167 T CB -0.512 68.405 68.868 0.082 0.000 1.120 167 T HN 0.111 nan 8.240 nan 0.000 0.482 168 D N 3.732 124.184 120.400 0.087 0.000 2.417 168 D HA 0.243 4.891 4.640 0.014 0.000 0.250 168 D C 0.297 176.545 176.300 -0.087 0.000 1.166 168 D CA 0.120 54.134 54.000 0.023 0.000 0.881 168 D CB 0.993 41.783 40.800 -0.017 0.000 1.164 168 D HN 0.685 nan 8.370 nan 0.000 0.467 169 K N 0.717 120.963 120.400 -0.256 0.000 2.098 169 K HA 0.414 4.742 4.320 0.014 0.000 0.244 169 K C -0.476 175.963 176.600 -0.267 0.000 1.014 169 K CA -0.787 55.256 56.287 -0.408 0.000 0.917 169 K CB 0.526 32.571 32.500 -0.757 0.000 1.072 169 K HN 0.262 nan 8.250 nan 0.000 0.477 170 c N 1.678 120.125 118.600 -0.256 0.000 2.642 170 c HA 0.137 4.715 4.570 0.014 0.000 0.420 170 c C 0.414 174.413 174.090 -0.152 0.000 1.349 170 c CA -0.368 55.830 56.329 -0.219 0.000 1.821 170 c CB -0.740 41.655 42.510 -0.191 0.000 2.637 170 c HN 0.612 nan 8.230 nan 0.000 0.605 171 K N 4.420 124.659 120.400 -0.268 0.000 2.159 171 K HA 0.383 4.712 4.320 0.014 0.000 0.266 171 K C -2.362 174.256 176.600 0.030 0.000 0.975 171 K CA -1.400 54.775 56.287 -0.186 0.000 0.865 171 K CB 1.558 33.780 32.500 -0.463 0.000 1.087 171 K HN 0.352 nan 8.250 nan 0.000 0.446 172 P HA -0.036 nan 4.420 nan 0.000 0.268 172 P C -0.306 177.062 177.300 0.112 0.000 1.205 172 P CA -0.157 62.815 63.100 -0.214 0.000 0.771 172 P CB 0.314 31.907 31.700 -0.178 0.000 0.858 173 W N 1.626 122.876 121.300 -0.084 0.000 2.170 173 W HA 0.019 4.687 4.660 0.013 0.000 0.342 173 W C 0.768 177.270 176.519 -0.029 0.000 1.294 173 W CA 0.203 57.549 57.345 0.002 0.000 1.246 173 W CB -0.921 28.480 29.460 -0.098 0.000 1.156 173 W HN 0.232 nan 8.180 nan 0.000 0.572 174 T N 3.844 118.516 114.554 0.197 0.000 2.933 174 T HA -0.144 4.215 4.350 0.014 0.000 0.306 174 T C 0.465 175.200 174.700 0.057 0.000 1.045 174 T CA 0.090 62.240 62.100 0.083 0.000 1.143 174 T CB 0.005 68.880 68.868 0.012 0.000 1.003 174 T HN 0.173 nan 8.240 nan 0.000 0.540 175 N N 2.195 120.920 118.700 0.042 0.000 2.645 175 N HA 0.135 4.884 4.740 0.014 0.000 0.233 175 N C 0.695 176.207 175.510 0.003 0.000 1.058 175 N CA -0.561 52.505 53.050 0.028 0.000 0.942 175 N CB -0.066 38.437 38.487 0.026 0.000 1.210 175 N HN 0.591 nan 8.380 nan 0.000 0.512 176 c N 0.869 119.459 118.600 -0.017 0.000 2.450 176 c HA -0.050 4.529 4.570 0.014 0.000 0.279 176 c C 2.365 176.443 174.090 -0.020 0.000 1.335 176 c CA 0.544 56.855 56.329 -0.029 0.000 1.749 176 c CB -0.905 41.572 42.510 -0.054 0.000 1.963 176 c HN 0.659 nan 8.230 nan 0.000 0.501 177 T N 1.458 116.004 114.554 -0.013 0.000 2.720 177 T HA -0.157 4.201 4.350 0.014 0.000 0.268 177 T C 1.828 176.526 174.700 -0.004 0.000 1.037 177 T CA 1.009 63.104 62.100 -0.008 0.000 1.144 177 T CB -0.307 68.561 68.868 0.000 0.000 0.864 177 T HN 0.394 nan 8.240 nan 0.000 0.444 178 L N 0.439 121.662 121.223 0.001 0.000 2.079 178 L HA -0.038 4.311 4.340 0.014 0.000 0.210 178 L C 2.042 178.912 176.870 -0.000 0.000 1.081 178 L CA 1.742 56.584 54.840 0.003 0.000 0.752 178 L CB -0.506 41.557 42.059 0.007 0.000 0.896 178 L HN 0.364 nan 8.230 nan 0.000 0.433 179 L N -1.118 120.103 121.223 -0.004 0.000 2.567 179 L HA 0.139 4.487 4.340 0.014 0.000 0.225 179 L C 1.374 178.238 176.870 -0.009 0.000 1.119 179 L CA 0.554 55.391 54.840 -0.006 0.000 0.871 179 L CB -0.230 41.824 42.059 -0.007 0.000 1.036 179 L HN 0.458 nan 8.230 nan 0.000 0.459 180 G N 0.320 109.114 108.800 -0.011 0.000 2.176 180 G HA2 -0.239 3.730 3.960 0.014 0.000 0.252 180 G HA3 -0.239 3.730 3.960 0.014 0.000 0.252 180 G C 0.171 175.059 174.900 -0.019 0.000 1.024 180 G CA 0.064 45.156 45.100 -0.014 0.000 0.755 180 G HN 0.137 nan 8.290 nan 0.000 0.507 181 K N -0.275 120.110 120.400 -0.024 0.000 2.098 181 K HA 0.656 4.985 4.320 0.014 0.000 0.258 181 K C 1.138 177.712 176.600 -0.042 0.000 0.973 181 K CA -0.770 55.498 56.287 -0.032 0.000 0.898 181 K CB 1.281 33.760 32.500 -0.034 0.000 1.057 181 K HN 0.243 nan 8.250 nan 0.000 0.447 182 L N 1.393 122.586 121.223 -0.050 0.000 2.466 182 L HA 0.200 4.548 4.340 0.014 0.000 0.257 182 L C 0.746 177.565 176.870 -0.084 0.000 1.189 182 L CA -0.307 54.495 54.840 -0.064 0.000 0.813 182 L CB 0.336 42.357 42.059 -0.065 0.000 1.118 182 L HN 0.394 nan 8.230 nan 0.000 0.471 183 E N 0.199 120.337 120.200 -0.103 0.000 2.227 183 E HA 0.237 4.595 4.350 0.014 0.000 0.282 183 E C 0.184 176.682 176.600 -0.170 0.000 1.015 183 E CA -0.257 56.062 56.400 -0.135 0.000 0.823 183 E CB 1.690 31.297 29.700 -0.156 0.000 1.081 183 E HN 0.694 nan 8.360 nan 0.000 0.396 184 A N 4.189 126.888 122.820 -0.203 0.000 2.021 184 A HA -0.015 4.314 4.320 0.014 0.000 0.216 184 A C 0.393 177.586 177.584 -0.652 0.000 1.163 184 A CA 0.806 52.624 52.037 -0.366 0.000 0.676 184 A CB 0.194 19.008 19.000 -0.311 0.000 0.818 184 A HN 0.574 nan 8.150 nan 0.000 0.453 185 H N -0.831 118.156 119.070 -0.138 0.000 2.966 185 H HA 0.256 4.821 4.556 0.015 0.000 0.347 185 H C -1.013 174.176 175.328 -0.232 0.000 1.048 185 H CA -0.621 55.331 56.048 -0.160 0.000 1.295 185 H CB 0.839 30.510 29.762 -0.152 0.000 1.744 185 H HN 0.420 nan 8.280 nan 0.000 0.513 186 Q N 1.485 121.213 119.800 -0.119 0.000 2.364 186 Q HA 0.282 4.630 4.340 0.014 0.000 0.267 186 Q C 0.426 176.200 176.000 -0.377 0.000 0.999 186 Q CA -0.288 55.365 55.803 -0.251 0.000 0.886 186 Q CB 0.732 29.367 28.738 -0.172 0.000 1.243 186 Q HN 0.847 nan 8.270 nan 0.000 0.415 187 G N 1.714 110.069 108.800 -0.741 0.000 2.539 187 G HA2 0.391 4.359 3.960 0.014 0.000 0.258 187 G HA3 0.391 4.359 3.960 0.014 0.000 0.258 187 G C -0.382 174.276 174.900 -0.404 0.000 1.202 187 G CA 0.219 44.718 45.100 -1.003 0.000 0.851 187 G HN 0.724 nan 8.290 nan 0.000 0.556 188 T N -3.400 111.178 114.554 0.040 0.000 2.742 188 T HA 0.495 4.854 4.350 0.014 0.000 0.282 188 T C 1.362 176.375 174.700 0.523 0.000 1.025 188 T CA 0.325 62.607 62.100 0.303 0.000 1.020 188 T CB 1.209 70.148 68.868 0.119 0.000 1.317 188 T HN 0.710 nan 8.240 nan 0.000 0.538 189 T N -2.232 112.510 114.554 0.313 0.000 3.160 189 T HA 0.180 4.539 4.350 0.014 0.000 0.257 189 T C 0.898 175.738 174.700 0.233 0.000 1.147 189 T CA 0.734 62.970 62.100 0.227 0.000 1.064 189 T CB -0.370 68.526 68.868 0.046 0.000 0.949 189 T HN 0.679 nan 8.240 nan 0.000 0.526 190 E N 0.848 121.183 120.200 0.226 0.000 2.539 190 E HA 0.220 4.579 4.350 0.014 0.000 0.215 190 E C 0.096 176.822 176.600 0.209 0.000 0.965 190 E CA -0.124 56.390 56.400 0.190 0.000 1.019 190 E CB 1.112 30.867 29.700 0.091 0.000 1.059 190 E HN 0.608 nan 8.360 nan 0.000 0.496 191 S N -0.394 115.382 115.700 0.126 0.000 2.536 191 S HA 0.403 4.882 4.470 0.014 0.000 0.271 191 S C -1.125 173.157 174.600 -0.529 0.000 1.134 191 S CA -1.184 56.920 58.200 -0.159 0.000 0.897 191 S CB 1.985 65.106 63.200 -0.131 0.000 1.094 191 S HN -0.107 nan 8.310 nan 0.000 0.473 192 D N 1.241 121.019 120.400 -1.037 0.000 2.372 192 D HA 0.309 4.957 4.640 0.014 0.000 0.243 192 D C 0.199 176.125 176.300 -0.623 0.000 1.121 192 D CA -0.205 53.145 54.000 -1.084 0.000 0.898 192 D CB 1.194 41.422 40.800 -0.953 0.000 1.202 192 D HN 0.461 nan 8.370 nan 0.000 0.428 193 V N 2.656 122.168 119.914 -0.671 0.000 2.788 193 V HA 0.049 4.178 4.120 0.014 0.000 0.307 193 V C 0.304 176.235 176.094 -0.271 0.000 1.069 193 V CA -0.010 61.984 62.300 -0.510 0.000 1.173 193 V CB 1.063 32.589 31.823 -0.496 0.000 0.925 193 V HN 0.296 nan 8.190 nan 0.000 0.492 194 V N 4.112 123.923 119.914 -0.171 0.000 2.409 194 V HA 0.308 4.436 4.120 0.014 0.000 0.291 194 V C 0.024 176.071 176.094 -0.078 0.000 1.020 194 V CA -0.647 61.609 62.300 -0.074 0.000 0.848 194 V CB 1.535 33.388 31.823 0.049 0.000 0.990 194 V HN 1.036 nan 8.190 nan 0.000 0.430 195 c N 3.046 121.606 118.600 -0.066 0.000 2.539 195 c HA 0.477 5.056 4.570 0.014 0.000 0.392 195 c C 1.270 175.323 174.090 -0.061 0.000 1.269 195 c CA -0.205 56.084 56.329 -0.067 0.000 2.250 195 c CB 0.938 43.419 42.510 -0.049 0.000 2.584 195 c HN 0.918 nan 8.230 nan 0.000 0.589 196 S N 1.134 116.790 115.700 -0.074 0.000 2.576 196 S HA 0.127 4.605 4.470 0.014 0.000 0.276 196 S C 1.258 175.831 174.600 -0.044 0.000 1.339 196 S CA 0.010 58.170 58.200 -0.068 0.000 1.039 196 S CB 0.625 63.779 63.200 -0.077 0.000 0.902 196 S HN 0.974 nan 8.310 nan 0.000 0.516 197 S N 2.890 118.568 115.700 -0.036 0.000 2.528 197 S HA 0.132 4.611 4.470 0.014 0.000 0.219 197 S C 0.668 175.252 174.600 -0.025 0.000 0.985 197 S CA -0.275 57.910 58.200 -0.025 0.000 0.914 197 S CB -0.179 63.010 63.200 -0.018 0.000 0.776 197 S HN 0.511 nan 8.310 nan 0.000 0.526 198 S N 2.086 117.767 115.700 -0.032 0.000 2.572 198 S HA 0.382 4.860 4.470 0.014 0.000 0.279 198 S C 0.015 174.599 174.600 -0.027 0.000 1.341 198 S CA -0.105 58.078 58.200 -0.029 0.000 1.043 198 S CB 0.371 63.550 63.200 -0.035 0.000 0.887 198 S HN 0.441 nan 8.310 nan 0.000 0.516 199 M N 2.306 121.893 119.600 -0.022 0.000 2.409 199 M HA 0.370 4.859 4.480 0.014 0.000 0.329 199 M C 0.341 176.628 176.300 -0.021 0.000 1.180 199 M CA -0.403 54.886 55.300 -0.020 0.000 1.053 199 M CB 1.546 34.137 32.600 -0.015 0.000 1.586 199 M HN 0.775 nan 8.290 nan 0.000 0.461 200 T N 0.136 114.678 114.554 -0.020 0.000 2.916 200 T HA 0.816 5.175 4.350 0.014 0.000 0.292 200 T C -0.501 174.190 174.700 -0.016 0.000 1.055 200 T CA -1.037 61.052 62.100 -0.019 0.000 1.009 200 T CB 1.241 70.096 68.868 -0.022 0.000 1.118 200 T HN 0.555 nan 8.240 nan 0.000 0.497 201 L N 0.000 121.214 121.223 -0.015 0.000 2.949 201 L HA 0.000 4.349 4.340 0.014 0.000 0.249 201 L CA 0.000 54.833 54.840 -0.012 0.000 0.813 201 L CB 0.000 42.052 42.059 -0.011 0.000 0.961 201 L HN 0.000 nan 8.230 nan 0.000 0.502