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 3nzy_1_B DATA FIRST_RESID 35 DATA SEQUENCE cTQERHYEHL GRccSRcEPG KYLSSKcTPT SDSVcLPcGP DEYLDTWNEE DATA SEQUENCE DKcLLHKVcD AGKALVAVDP GNHTAPRRcA cTAGYHWNSD CECcRRNTEc DATA SEQUENCE APGFGAAHPL QLNKDTVcTP cLLGFFSDVF SSTDKcKPWT NcTLLGKLEA DATA SEQUENCE HQGTTESDVV cSSA 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 35 c HA 0.000 nan 4.570 nan 0.000 0.325 35 c C 0.000 174.065 174.090 -0.042 0.000 1.270 35 c CA 0.000 56.060 56.329 -0.448 0.000 1.963 35 c CB 0.000 42.016 42.510 -0.823 0.000 2.134 36 T N 2.171 116.786 114.554 0.101 0.000 2.435 36 T HA 0.352 4.702 4.350 -0.001 0.000 0.177 36 T C 0.988 175.761 174.700 0.121 0.000 0.716 36 T CA 0.614 62.762 62.100 0.081 0.000 1.523 36 T CB -0.001 68.890 68.868 0.040 0.000 2.878 36 T HN 0.602 nan 8.240 nan 0.000 0.405 37 Q N 0.497 120.336 119.800 0.064 0.000 2.530 37 Q HA 0.272 4.611 4.340 -0.001 0.000 0.198 37 Q C 1.793 177.762 176.000 -0.052 0.000 0.956 37 Q CA 0.338 56.162 55.803 0.036 0.000 0.870 37 Q CB -0.670 28.090 28.738 0.036 0.000 1.050 37 Q HN 0.410 nan 8.270 nan 0.000 0.604 38 E N 1.252 121.388 120.200 -0.105 0.000 2.522 38 E HA -0.263 4.087 4.350 -0.001 0.000 0.233 38 E C 0.828 177.083 176.600 -0.576 0.000 1.201 38 E CA 1.189 57.405 56.400 -0.306 0.000 0.953 38 E CB -0.029 29.534 29.700 -0.229 0.000 0.882 38 E HN 0.337 nan 8.360 nan 0.000 0.593 39 R N -1.138 119.136 120.500 -0.377 0.000 2.421 39 R HA -0.049 4.291 4.340 -0.001 0.000 0.036 39 R C -0.920 175.187 176.300 -0.322 0.000 0.531 39 R CA 0.057 55.882 56.100 -0.459 0.000 1.148 39 R CB -0.384 29.403 30.300 -0.855 0.000 0.845 39 R HN 0.202 nan 8.270 nan 0.000 0.571 40 H N 0.790 119.877 119.070 0.028 0.000 2.511 40 H HA 0.318 4.874 4.556 -0.001 0.000 0.328 40 H C 0.107 175.523 175.328 0.146 0.000 1.044 40 H CA -0.200 55.883 56.048 0.059 0.000 1.212 40 H CB 0.864 30.615 29.762 -0.018 0.000 1.428 40 H HN 0.212 nan 8.280 nan 0.000 0.483 41 Y N 0.942 121.304 120.300 0.103 0.000 2.896 41 Y HA 0.610 5.159 4.550 -0.001 0.000 0.444 41 Y C -0.207 175.745 175.900 0.087 0.000 1.328 41 Y CA -1.005 57.141 58.100 0.078 0.000 1.741 41 Y CB 0.684 39.171 38.460 0.046 0.000 1.633 41 Y HN 0.400 nan 8.280 nan 0.000 0.748 42 E N -0.615 119.581 120.200 -0.006 0.000 2.639 42 E HA 0.160 4.510 4.350 -0.001 0.000 0.378 42 E C -1.218 175.435 176.600 0.088 0.000 1.002 42 E CA -0.117 56.270 56.400 -0.023 0.000 0.747 42 E CB -0.011 29.723 29.700 0.056 0.000 1.571 42 E HN 0.678 nan 8.360 nan 0.000 0.382 43 H N 3.062 122.053 119.070 -0.132 0.000 3.897 43 H HA 0.446 5.002 4.556 -0.001 0.000 0.199 43 H C 0.101 175.418 175.328 -0.019 0.000 1.454 43 H CA 0.268 56.307 56.048 -0.015 0.000 1.734 43 H CB 0.230 29.990 29.762 -0.003 0.000 1.492 43 H HN 0.382 nan 8.280 nan 0.000 0.527 44 L N 1.730 122.820 121.223 -0.221 0.000 2.384 44 L HA 0.151 4.491 4.340 -0.001 0.000 0.258 44 L C 1.291 178.094 176.870 -0.112 0.000 1.266 44 L CA 0.395 55.086 54.840 -0.249 0.000 1.162 44 L CB -0.286 41.574 42.059 -0.333 0.000 1.375 44 L HN 0.937 nan 8.230 nan 0.000 0.420 45 G N 1.389 110.150 108.800 -0.065 0.000 2.494 45 G HA2 -0.350 3.610 3.960 -0.001 0.000 0.252 45 G HA3 -0.350 3.610 3.960 -0.001 0.000 0.252 45 G C 0.823 175.693 174.900 -0.051 0.000 1.025 45 G CA 0.189 45.261 45.100 -0.047 0.000 0.638 45 G HN 0.512 nan 8.290 nan 0.000 0.544 46 R N 0.340 120.802 120.500 -0.063 0.000 2.490 46 R HA 0.411 4.751 4.340 -0.001 0.000 0.280 46 R C 0.690 176.938 176.300 -0.085 0.000 1.077 46 R CA 0.271 56.331 56.100 -0.068 0.000 1.065 46 R CB 0.771 31.031 30.300 -0.067 0.000 1.003 46 R HN 0.634 nan 8.270 nan 0.000 0.470 47 c N 4.480 123.023 118.600 -0.095 0.000 2.146 47 c HA 0.449 5.019 4.570 -0.001 0.000 0.338 47 c C 0.728 174.729 174.090 -0.148 0.000 1.074 47 c CA -1.180 55.075 56.329 -0.123 0.000 1.527 47 c CB -1.518 40.938 42.510 -0.090 0.000 1.915 47 c HN 0.740 nan 8.230 nan 0.000 0.453 48 c N 3.977 122.381 118.600 -0.325 0.000 2.470 48 c HA 0.752 5.321 4.570 -0.001 0.000 0.350 48 c C 1.045 175.043 174.090 -0.153 0.000 1.341 48 c CA -0.324 55.830 56.329 -0.291 0.000 2.440 48 c CB 0.378 42.636 42.510 -0.420 0.000 2.295 48 c HN 0.950 nan 8.230 nan 0.000 0.645 49 S N 0.274 116.000 115.700 0.043 0.000 2.541 49 S HA 0.563 5.032 4.470 -0.001 0.000 0.283 49 S C -0.481 174.305 174.600 0.311 0.000 1.196 49 S CA -0.612 57.660 58.200 0.121 0.000 1.062 49 S CB 0.732 63.964 63.200 0.054 0.000 1.009 49 S HN 0.680 nan 8.310 nan 0.000 0.502 50 R N 0.907 121.581 120.500 0.290 0.000 2.641 50 R HA 0.402 4.742 4.340 -0.001 0.000 0.269 50 R C -0.438 176.018 176.300 0.260 0.000 1.074 50 R CA -0.280 55.987 56.100 0.278 0.000 1.133 50 R CB -0.227 30.208 30.300 0.226 0.000 1.029 50 R HN 0.887 nan 8.270 nan 0.000 0.488 51 c N 2.439 121.127 118.600 0.147 0.000 2.500 51 c HA 0.316 4.885 4.570 -0.001 0.000 0.367 51 c C 0.107 174.195 174.090 -0.003 0.000 1.283 51 c CA -0.599 55.787 56.329 0.095 0.000 2.456 51 c CB 0.371 42.860 42.510 -0.035 0.000 2.457 51 c HN 0.841 nan 8.230 nan 0.000 0.632 52 E N 1.014 121.039 120.200 -0.290 0.000 2.277 52 E HA 0.361 4.711 4.350 -0.001 0.000 0.274 52 E C -2.788 173.443 176.600 -0.615 0.000 1.022 52 E CA -1.780 54.027 56.400 -0.988 0.000 0.853 52 E CB 0.075 29.229 29.700 -0.910 0.000 1.086 52 E HN 0.304 nan 8.360 nan 0.000 0.397 53 P HA -0.181 nan 4.420 nan 0.000 0.258 53 P C 0.610 177.771 177.300 -0.231 0.000 1.136 53 P CA 2.402 65.285 63.100 -0.362 0.000 0.761 53 P CB 0.180 31.662 31.700 -0.365 0.000 0.724 54 G N 1.779 110.514 108.800 -0.109 0.000 2.238 54 G HA2 -0.166 3.793 3.960 -0.001 0.000 0.217 54 G HA3 -0.166 3.793 3.960 -0.001 0.000 0.217 54 G C -0.238 174.623 174.900 -0.066 0.000 0.996 54 G CA 0.150 45.219 45.100 -0.050 0.000 0.632 54 G HN 0.700 nan 8.290 nan 0.000 0.503 55 K N -0.179 120.170 120.400 -0.086 0.000 2.508 55 K HA 0.631 4.951 4.320 -0.001 0.000 0.260 55 K C -0.439 176.173 176.600 0.019 0.000 0.949 55 K CA -1.087 55.184 56.287 -0.027 0.000 0.834 55 K CB 1.753 34.187 32.500 -0.109 0.000 1.365 55 K HN 0.625 nan 8.250 nan 0.000 0.437 56 Y N -0.398 119.830 120.300 -0.120 0.000 2.403 56 Y HA 0.520 5.070 4.550 -0.001 0.000 0.323 56 Y C 0.056 175.905 175.900 -0.085 0.000 1.226 56 Y CA -1.714 56.319 58.100 -0.112 0.000 1.235 56 Y CB 0.719 39.111 38.460 -0.113 0.000 1.248 56 Y HN 0.455 nan 8.280 nan 0.000 0.489 57 L N 1.421 122.567 121.223 -0.127 0.000 2.363 57 L HA 0.364 4.703 4.340 -0.001 0.000 0.286 57 L C 0.965 177.726 176.870 -0.181 0.000 1.106 57 L CA 0.324 55.050 54.840 -0.190 0.000 0.859 57 L CB 0.408 42.397 42.059 -0.116 0.000 1.223 57 L HN 0.908 nan 8.230 nan 0.000 0.446 58 S N 2.567 118.042 115.700 -0.376 0.000 2.402 58 S HA 0.065 4.534 4.470 -0.001 0.000 0.229 58 S C 0.741 175.307 174.600 -0.057 0.000 1.021 58 S CA 1.054 59.133 58.200 -0.202 0.000 0.974 58 S CB 0.023 63.059 63.200 -0.274 0.000 0.800 58 S HN 0.846 nan 8.310 nan 0.000 0.484 59 S N 1.496 117.166 115.700 -0.050 0.000 2.619 59 S HA 0.372 4.842 4.470 -0.001 0.000 0.280 59 S C -1.178 173.443 174.600 0.034 0.000 1.150 59 S CA -0.998 57.204 58.200 0.002 0.000 0.978 59 S CB 1.684 64.890 63.200 0.010 0.000 1.041 59 S HN 0.228 nan 8.310 nan 0.000 0.485 60 K N 1.088 121.514 120.400 0.044 0.000 2.440 60 K HA 0.082 4.401 4.320 -0.001 0.000 0.270 60 K C 0.863 177.563 176.600 0.168 0.000 0.980 60 K CA -0.181 56.168 56.287 0.103 0.000 0.953 60 K CB -0.094 32.379 32.500 -0.045 0.000 0.925 60 K HN 0.895 nan 8.250 nan 0.000 0.497 61 c N 0.459 119.188 118.600 0.215 0.000 2.702 61 c HA 0.247 4.816 4.570 -0.001 0.000 0.411 61 c C 1.229 175.425 174.090 0.177 0.000 1.286 61 c CA -0.636 55.778 56.329 0.141 0.000 1.979 61 c CB -0.566 41.981 42.510 0.062 0.000 2.728 61 c HN 0.814 nan 8.230 nan 0.000 0.652 62 T N -1.050 113.561 114.554 0.095 0.000 2.889 62 T HA 0.671 5.021 4.350 -0.001 0.000 0.278 62 T C -2.026 172.684 174.700 0.016 0.000 0.995 62 T CA -1.199 60.938 62.100 0.061 0.000 0.966 62 T CB 1.111 70.006 68.868 0.045 0.000 1.237 62 T HN 0.433 nan 8.240 nan 0.000 0.591 63 P HA 0.070 nan 4.420 nan 0.000 0.225 63 P C 1.460 178.753 177.300 -0.013 0.000 1.156 63 P CA 0.909 63.996 63.100 -0.023 0.000 0.787 63 P CB -0.138 31.543 31.700 -0.033 0.000 0.802 64 T N -3.437 111.115 114.554 -0.004 0.000 3.051 64 T HA 0.141 4.490 4.350 -0.001 0.000 0.255 64 T C 0.700 175.402 174.700 0.003 0.000 1.085 64 T CA 0.834 62.933 62.100 -0.001 0.000 1.109 64 T CB -0.311 68.557 68.868 0.000 0.000 0.921 64 T HN 0.223 nan 8.240 nan 0.000 0.488 65 S N -0.548 115.158 115.700 0.009 0.000 2.656 65 S HA 0.554 5.024 4.470 -0.001 0.000 0.273 65 S C -1.581 173.032 174.600 0.021 0.000 1.168 65 S CA -0.895 57.313 58.200 0.013 0.000 0.817 65 S CB 1.582 64.790 63.200 0.014 0.000 1.146 65 S HN 0.148 nan 8.310 nan 0.000 0.475 66 D N 0.774 121.188 120.400 0.024 0.000 2.423 66 D HA 0.477 5.116 4.640 -0.001 0.000 0.255 66 D C -0.153 176.179 176.300 0.053 0.000 1.174 66 D CA -0.197 53.824 54.000 0.034 0.000 1.008 66 D CB 1.526 42.347 40.800 0.035 0.000 1.101 66 D HN 0.595 nan 8.370 nan 0.000 0.516 67 S N 0.042 115.795 115.700 0.087 0.000 2.931 67 S HA 0.026 4.496 4.470 -0.001 0.000 0.342 67 S C -0.099 174.528 174.600 0.044 0.000 1.220 67 S CA -0.316 57.952 58.200 0.114 0.000 1.045 67 S CB -0.017 63.295 63.200 0.186 0.000 0.758 67 S HN 0.241 nan 8.310 nan 0.000 0.508 68 V N 4.476 124.394 119.914 0.007 0.000 2.368 68 V HA 0.140 4.260 4.120 -0.001 0.000 0.266 68 V C 0.292 176.307 176.094 -0.132 0.000 1.045 68 V CA -0.767 61.503 62.300 -0.049 0.000 0.899 68 V CB 0.105 31.897 31.823 -0.052 0.000 1.006 68 V HN 0.984 nan 8.190 nan 0.000 0.470 69 c N 7.276 125.791 118.600 -0.141 0.000 2.225 69 c HA 0.602 5.172 4.570 -0.001 0.000 0.328 69 c C 0.359 174.267 174.090 -0.303 0.000 1.187 69 c CA -0.830 55.360 56.329 -0.232 0.000 1.665 69 c CB -0.863 41.571 42.510 -0.126 0.000 2.253 69 c HN 0.720 nan 8.230 nan 0.000 0.497 70 L N 6.713 127.597 121.223 -0.565 0.000 2.379 70 L HA 0.507 4.847 4.340 -0.001 0.000 0.269 70 L C -1.833 174.901 176.870 -0.227 0.000 1.084 70 L CA -1.467 53.121 54.840 -0.419 0.000 0.802 70 L CB 0.627 42.424 42.059 -0.437 0.000 1.175 70 L HN 0.376 nan 8.230 nan 0.000 0.448 71 P HA 0.043 nan 4.420 nan 0.000 0.275 71 P C -0.712 176.602 177.300 0.024 0.000 1.228 71 P CA -0.565 62.499 63.100 -0.060 0.000 0.786 71 P CB 0.809 32.434 31.700 -0.125 0.000 0.927 72 c N 2.523 121.087 118.600 -0.060 0.000 2.611 72 c HA 0.282 4.851 4.570 -0.001 0.000 0.416 72 c C 1.892 175.895 174.090 -0.144 0.000 1.366 72 c CA 0.621 56.916 56.329 -0.057 0.000 1.761 72 c CB -0.658 41.857 42.510 0.009 0.000 2.619 72 c HN 0.718 nan 8.230 nan 0.000 0.606 73 G N 3.870 112.638 108.800 -0.053 0.000 2.611 73 G HA2 0.405 4.365 3.960 -0.001 0.000 0.273 73 G HA3 0.405 4.365 3.960 -0.001 0.000 0.273 73 G C -2.573 172.435 174.900 0.181 0.000 1.305 73 G CA -0.597 44.508 45.100 0.009 0.000 1.010 73 G HN 0.580 nan 8.290 nan 0.000 0.509 74 P HA 0.086 nan 4.420 nan 0.000 0.260 74 P C -0.083 177.278 177.300 0.103 0.000 1.172 74 P CA 0.769 63.962 63.100 0.154 0.000 0.760 74 P CB 0.511 32.258 31.700 0.078 0.000 0.773 75 D N 0.611 121.070 120.400 0.098 0.000 3.041 75 D HA -0.172 4.467 4.640 -0.001 0.000 0.220 75 D C -0.549 175.731 176.300 -0.033 0.000 1.157 75 D CA 1.287 55.367 54.000 0.134 0.000 0.876 75 D CB -1.064 39.805 40.800 0.114 0.000 1.107 75 D HN 0.569 nan 8.370 nan 0.000 0.422 76 E N -0.933 119.228 120.200 -0.065 0.000 2.355 76 E HA 0.696 5.046 4.350 -0.001 0.000 0.261 76 E C -0.439 176.129 176.600 -0.053 0.000 0.943 76 E CA -1.116 55.186 56.400 -0.163 0.000 0.806 76 E CB 1.968 31.592 29.700 -0.126 0.000 1.286 76 E HN 0.260 nan 8.360 nan 0.000 0.424 77 Y N -1.470 118.688 120.300 -0.237 0.000 2.687 77 Y HA 0.618 5.168 4.550 -0.001 0.000 0.338 77 Y C -2.395 173.446 175.900 -0.100 0.000 1.189 77 Y CA -1.151 56.873 58.100 -0.126 0.000 1.097 77 Y CB 0.828 39.188 38.460 -0.167 0.000 1.342 77 Y HN 0.423 nan 8.280 nan 0.000 0.461 78 L N 2.128 123.255 121.223 -0.160 0.000 2.434 78 L HA 0.503 4.842 4.340 -0.001 0.000 0.260 78 L C -0.953 175.938 176.870 0.035 0.000 0.983 78 L CA -0.715 53.998 54.840 -0.212 0.000 0.820 78 L CB 2.521 44.465 42.059 -0.190 0.000 1.361 78 L HN 0.859 nan 8.230 nan 0.000 0.410 79 D N -1.798 118.645 120.400 0.071 0.000 2.527 79 D HA 0.106 4.746 4.640 -0.001 0.000 0.224 79 D C 0.227 176.512 176.300 -0.025 0.000 1.217 79 D CA 0.036 54.079 54.000 0.073 0.000 0.819 79 D CB 0.534 41.430 40.800 0.160 0.000 1.061 79 D HN 0.496 nan 8.370 nan 0.000 0.515 80 T N -4.115 110.400 114.554 -0.065 0.000 2.907 80 T HA 0.528 4.878 4.350 -0.001 0.000 0.290 80 T C -0.734 173.857 174.700 -0.182 0.000 1.066 80 T CA -0.979 61.084 62.100 -0.063 0.000 1.012 80 T CB 0.907 69.798 68.868 0.039 0.000 1.184 80 T HN 0.025 nan 8.240 nan 0.000 0.522 81 W N 2.989 124.286 121.300 -0.005 0.000 2.489 81 W HA 0.368 5.028 4.660 -0.001 0.000 0.327 81 W C 0.832 177.330 176.519 -0.034 0.000 1.436 81 W CA 0.414 57.746 57.345 -0.022 0.000 1.315 81 W CB -0.105 29.339 29.460 -0.026 0.000 1.373 81 W HN 1.059 nan 8.180 nan 0.000 0.557 82 N N 0.156 118.913 118.700 0.096 0.000 2.902 82 N HA 0.421 5.161 4.740 -0.001 0.000 0.268 82 N C -0.896 174.567 175.510 -0.078 0.000 1.450 82 N CA -1.013 52.040 53.050 0.005 0.000 0.819 82 N CB 1.362 39.822 38.487 -0.046 0.000 1.540 82 N HN 0.368 nan 8.380 nan 0.000 0.545 83 E N -0.933 119.176 120.200 -0.151 0.000 2.989 83 E HA 0.195 4.544 4.350 -0.001 0.000 0.207 83 E C -0.916 175.577 176.600 -0.178 0.000 0.989 83 E CA -0.402 55.834 56.400 -0.275 0.000 1.186 83 E CB 0.496 29.962 29.700 -0.389 0.000 1.141 83 E HN 0.393 nan 8.360 nan 0.000 0.454 84 E N 1.374 121.517 120.200 -0.096 0.000 2.242 84 E HA 0.029 4.379 4.350 -0.001 0.000 0.275 84 E C 0.320 176.923 176.600 0.005 0.000 1.002 84 E CA -0.164 56.199 56.400 -0.062 0.000 0.841 84 E CB 1.287 30.945 29.700 -0.069 0.000 1.109 84 E HN 0.195 nan 8.360 nan 0.000 0.394 85 D N 0.951 121.347 120.400 -0.006 0.000 2.339 85 D HA 0.033 4.673 4.640 -0.001 0.000 0.217 85 D C -0.081 176.227 176.300 0.014 0.000 1.050 85 D CA 0.266 54.306 54.000 0.067 0.000 0.856 85 D CB 0.411 41.224 40.800 0.022 0.000 0.922 85 D HN 0.059 nan 8.370 nan 0.000 0.518 86 K N -0.742 119.580 120.400 -0.129 0.000 2.523 86 K HA 0.429 4.748 4.320 -0.001 0.000 0.257 86 K C -1.389 175.027 176.600 -0.308 0.000 0.932 86 K CA -0.715 55.376 56.287 -0.326 0.000 0.812 86 K CB 2.337 34.712 32.500 -0.209 0.000 1.326 86 K HN -0.030 nan 8.250 nan 0.000 0.433 87 c N 2.375 120.731 118.600 -0.407 0.000 2.604 87 c HA 0.286 4.856 4.570 -0.001 0.000 0.396 87 c C -0.015 173.877 174.090 -0.330 0.000 1.282 87 c CA -0.842 55.294 56.329 -0.322 0.000 2.292 87 c CB -0.308 42.033 42.510 -0.282 0.000 2.633 87 c HN 0.559 nan 8.230 nan 0.000 0.620 88 L N 3.111 124.058 121.223 -0.460 0.000 2.462 88 L HA 0.194 4.534 4.340 -0.001 0.000 0.272 88 L C 0.190 176.856 176.870 -0.340 0.000 1.166 88 L CA 0.077 54.639 54.840 -0.464 0.000 0.880 88 L CB -0.237 41.308 42.059 -0.856 0.000 1.142 88 L HN 0.541 nan 8.230 nan 0.000 0.473 89 L N 5.131 126.265 121.223 -0.149 0.000 2.416 89 L HA 0.188 4.528 4.340 -0.001 0.000 0.272 89 L C 0.362 177.278 176.870 0.077 0.000 1.161 89 L CA 0.177 54.980 54.840 -0.062 0.000 0.845 89 L CB 0.163 42.202 42.059 -0.034 0.000 1.119 89 L HN 0.417 nan 8.230 nan 0.000 0.464 90 H N 3.902 123.074 119.070 0.170 0.000 2.897 90 H HA 0.069 4.625 4.556 -0.001 0.000 0.347 90 H C 0.030 175.377 175.328 0.032 0.000 1.068 90 H CA 0.089 56.203 56.048 0.110 0.000 1.426 90 H CB 0.421 30.187 29.762 0.006 0.000 1.410 90 H HN 0.557 nan 8.280 nan 0.000 0.597 91 K N 1.564 122.046 120.400 0.137 0.000 2.543 91 K HA -0.019 4.301 4.320 -0.001 0.000 0.279 91 K C -0.270 176.336 176.600 0.009 0.000 1.001 91 K CA -0.038 56.268 56.287 0.032 0.000 1.088 91 K CB 0.346 32.818 32.500 -0.046 0.000 0.863 91 K HN 0.242 nan 8.250 nan 0.000 0.488 92 V N 4.070 123.988 119.914 0.006 0.000 2.572 92 V HA -0.039 4.081 4.120 -0.001 0.000 0.291 92 V C 0.365 176.437 176.094 -0.037 0.000 1.039 92 V CA -0.447 61.846 62.300 -0.011 0.000 1.055 92 V CB 0.988 32.812 31.823 0.000 0.000 0.969 92 V HN 0.863 nan 8.190 nan 0.000 0.482 93 c N 4.397 122.965 118.600 -0.053 0.000 2.379 93 c HA 0.185 4.754 4.570 -0.001 0.000 0.476 93 c C 0.702 174.769 174.090 -0.037 0.000 1.068 93 c CA -0.817 55.474 56.329 -0.064 0.000 1.406 93 c CB -1.592 40.868 42.510 -0.083 0.000 1.496 93 c HN 0.899 nan 8.230 nan 0.000 0.551 94 D N 1.431 121.820 120.400 -0.019 0.000 2.451 94 D HA 0.112 4.751 4.640 -0.001 0.000 0.254 94 D C 1.139 177.431 176.300 -0.013 0.000 1.204 94 D CA 0.377 54.372 54.000 -0.009 0.000 0.896 94 D CB 0.996 41.799 40.800 0.006 0.000 1.136 94 D HN 0.554 nan 8.370 nan 0.000 0.499 95 A N 3.997 126.806 122.820 -0.018 0.000 1.883 95 A HA -0.105 4.214 4.320 -0.001 0.000 0.217 95 A C 2.126 179.693 177.584 -0.028 0.000 1.186 95 A CA 1.806 53.830 52.037 -0.021 0.000 0.624 95 A CB -1.033 17.956 19.000 -0.019 0.000 0.822 95 A HN 0.676 nan 8.150 nan 0.000 0.444 96 G N -0.669 108.117 108.800 -0.023 0.000 2.564 96 G HA2 -0.181 3.779 3.960 -0.001 0.000 0.217 96 G HA3 -0.181 3.779 3.960 -0.001 0.000 0.217 96 G C 1.147 176.027 174.900 -0.034 0.000 1.120 96 G CA 1.126 46.209 45.100 -0.028 0.000 0.752 96 G HN 0.668 nan 8.290 nan 0.000 0.558 97 K N -0.819 119.565 120.400 -0.026 0.000 2.506 97 K HA 0.552 4.871 4.320 -0.001 0.000 0.204 97 K C 0.892 177.456 176.600 -0.059 0.000 1.045 97 K CA 0.165 56.434 56.287 -0.029 0.000 1.074 97 K CB 1.030 33.554 32.500 0.040 0.000 0.842 97 K HN 0.300 nan 8.250 nan 0.000 0.514 98 A N 0.967 123.740 122.820 -0.078 0.000 2.969 98 A HA -0.161 4.158 4.320 -0.001 0.000 0.252 98 A C -0.339 177.230 177.584 -0.024 0.000 1.377 98 A CA 0.293 52.271 52.037 -0.099 0.000 0.859 98 A CB -1.839 16.989 19.000 -0.287 0.000 1.077 98 A HN 0.238 nan 8.150 nan 0.000 0.671 99 L N -0.383 120.836 121.223 -0.006 0.000 2.307 99 L HA 0.806 5.146 4.340 -0.001 0.000 0.284 99 L C 0.196 177.054 176.870 -0.020 0.000 1.023 99 L CA -0.223 54.620 54.840 0.005 0.000 0.810 99 L CB 1.705 43.776 42.059 0.019 0.000 1.231 99 L HN 0.624 nan 8.230 nan 0.000 0.423 100 V N 3.816 123.714 119.914 -0.027 0.000 2.960 100 V HA 0.857 4.977 4.120 -0.001 0.000 0.315 100 V C -0.362 175.692 176.094 -0.066 0.000 1.087 100 V CA -0.655 61.622 62.300 -0.039 0.000 0.982 100 V CB 2.195 34.004 31.823 -0.023 0.000 1.039 100 V HN 0.919 nan 8.190 nan 0.000 0.437 101 A N 3.785 126.561 122.820 -0.074 0.000 2.362 101 A HA 0.534 4.854 4.320 -0.001 0.000 0.276 101 A C 0.568 178.099 177.584 -0.088 0.000 1.153 101 A CA 0.013 51.991 52.037 -0.098 0.000 0.813 101 A CB 1.128 20.061 19.000 -0.112 0.000 1.081 101 A HN 0.909 nan 8.150 nan 0.000 0.507 102 V N 1.871 121.727 119.914 -0.097 0.000 2.492 102 V HA 0.036 4.156 4.120 -0.001 0.000 0.241 102 V C 0.570 176.609 176.094 -0.092 0.000 1.041 102 V CA 1.554 63.805 62.300 -0.082 0.000 1.057 102 V CB -0.052 31.723 31.823 -0.080 0.000 0.711 102 V HN 0.883 nan 8.190 nan 0.000 0.468 103 D N -0.834 119.495 120.400 -0.118 0.000 2.344 103 D HA 0.272 4.911 4.640 -0.001 0.000 0.239 103 D C -2.002 174.189 176.300 -0.183 0.000 1.064 103 D CA -2.165 51.753 54.000 -0.136 0.000 0.829 103 D CB 2.234 42.951 40.800 -0.138 0.000 1.129 103 D HN 0.041 nan 8.370 nan 0.000 0.506 104 P HA 0.071 nan 4.420 nan 0.000 0.221 104 P C 0.411 177.482 177.300 -0.382 0.000 1.145 104 P CA 0.729 63.687 63.100 -0.236 0.000 0.795 104 P CB 0.097 31.689 31.700 -0.180 0.000 0.775 105 G N 0.445 109.043 108.800 -0.337 0.000 2.819 105 G HA2 -0.158 3.801 3.960 -0.001 0.000 0.682 105 G HA3 -0.158 3.801 3.960 -0.001 0.000 0.682 105 G C -0.448 174.290 174.900 -0.271 0.000 1.481 105 G CA -0.118 44.745 45.100 -0.395 0.000 0.904 105 G HN 0.578 nan 8.290 nan 0.000 0.563 106 N N -2.207 116.456 118.700 -0.061 0.000 3.588 106 N HA 0.276 5.015 4.740 -0.001 0.000 0.340 106 N C 0.800 176.384 175.510 0.122 0.000 1.609 106 N CA -0.351 52.695 53.050 -0.008 0.000 0.811 106 N CB 0.582 39.023 38.487 -0.077 0.000 2.184 106 N HN 0.521 nan 8.380 nan 0.000 0.577 107 H N -0.640 118.514 119.070 0.140 0.000 2.489 107 H HA 0.009 4.564 4.556 -0.001 0.000 0.293 107 H C 0.800 176.196 175.328 0.114 0.000 1.066 107 H CA 2.081 58.195 56.048 0.110 0.000 1.305 107 H CB 0.168 29.961 29.762 0.052 0.000 1.386 107 H HN 0.476 nan 8.280 nan 0.000 0.551 108 T N -1.384 113.279 114.554 0.183 0.000 2.990 108 T HA 0.390 4.740 4.350 -0.001 0.000 0.249 108 T C 0.698 175.463 174.700 0.109 0.000 1.039 108 T CA 0.355 62.524 62.100 0.116 0.000 1.036 108 T CB 0.696 69.589 68.868 0.043 0.000 0.994 108 T HN 0.291 nan 8.240 nan 0.000 0.489 109 A N 2.656 125.499 122.820 0.040 0.000 2.365 109 A HA 0.750 5.070 4.320 -0.001 0.000 0.318 109 A C -2.941 174.417 177.584 -0.377 0.000 1.091 109 A CA -2.204 49.772 52.037 -0.101 0.000 0.763 109 A CB 1.195 20.145 19.000 -0.083 0.000 1.248 109 A HN -0.040 nan 8.150 nan 0.000 0.442 110 P HA 0.107 nan 4.420 nan 0.000 0.268 110 P C -0.341 176.714 177.300 -0.408 0.000 1.205 110 P CA -0.240 62.381 63.100 -0.798 0.000 0.771 110 P CB 0.418 31.826 31.700 -0.486 0.000 0.858 111 R N 3.232 123.496 120.500 -0.393 0.000 2.484 111 R HA 0.063 4.403 4.340 -0.001 0.000 0.293 111 R C 0.175 176.327 176.300 -0.248 0.000 1.023 111 R CA -0.011 55.864 56.100 -0.376 0.000 1.037 111 R CB 0.201 30.259 30.300 -0.403 0.000 0.951 111 R HN 0.417 nan 8.270 nan 0.000 0.418 112 R N 4.017 124.387 120.500 -0.216 0.000 2.407 112 R HA 0.364 4.704 4.340 -0.001 0.000 0.303 112 R C -0.739 175.451 176.300 -0.184 0.000 0.981 112 R CA -0.579 55.408 56.100 -0.188 0.000 0.905 112 R CB 1.632 31.840 30.300 -0.155 0.000 1.099 112 R HN 0.589 nan 8.270 nan 0.000 0.459 113 c N 1.286 119.756 118.600 -0.217 0.000 2.493 113 c HA 0.838 5.408 4.570 -0.001 0.000 0.326 113 c C 0.156 174.129 174.090 -0.196 0.000 1.200 113 c CA -0.528 55.677 56.329 -0.206 0.000 1.739 113 c CB 1.624 43.984 42.510 -0.250 0.000 2.300 113 c HN 0.883 nan 8.230 nan 0.000 0.500 114 A N 0.977 123.727 122.820 -0.117 0.000 2.386 114 A HA 0.676 4.995 4.320 -0.001 0.000 0.311 114 A C -0.496 177.097 177.584 0.016 0.000 1.068 114 A CA -0.277 51.727 52.037 -0.054 0.000 0.743 114 A CB 0.517 19.504 19.000 -0.021 0.000 1.258 114 A HN 0.945 nan 8.150 nan 0.000 0.429 115 c N 2.649 121.313 118.600 0.106 0.000 2.634 115 c HA 0.398 4.968 4.570 -0.001 0.000 0.418 115 c C 1.764 175.938 174.090 0.140 0.000 1.373 115 c CA 0.499 56.925 56.329 0.162 0.000 1.756 115 c CB -1.058 41.606 42.510 0.257 0.000 2.589 115 c HN 0.985 nan 8.230 nan 0.000 0.602 116 T N 1.897 116.521 114.554 0.118 0.000 2.716 116 T HA 0.271 4.620 4.350 -0.001 0.000 0.335 116 T C 0.521 175.364 174.700 0.238 0.000 1.081 116 T CA -0.147 62.039 62.100 0.142 0.000 1.073 116 T CB 0.362 69.293 68.868 0.106 0.000 0.993 116 T HN 1.208 nan 8.240 nan 0.000 0.547 117 A N 0.881 123.793 122.820 0.153 0.000 2.583 117 A HA 0.430 4.750 4.320 -0.001 0.000 0.249 117 A C 1.703 179.328 177.584 0.068 0.000 1.035 117 A CA 0.452 52.544 52.037 0.092 0.000 0.777 117 A CB -1.596 17.439 19.000 0.059 0.000 0.942 117 A HN 2.368 nan 8.150 nan 0.000 0.516 118 G N 1.484 110.250 108.800 -0.056 0.000 2.313 118 G HA2 -0.201 3.759 3.960 -0.001 0.000 0.215 118 G HA3 -0.201 3.759 3.960 -0.001 0.000 0.215 118 G C 0.036 174.499 174.900 -0.729 0.000 1.023 118 G CA 0.350 45.222 45.100 -0.380 0.000 0.626 118 G HN 1.025 nan 8.290 nan 0.000 0.503 119 Y N 1.907 122.267 120.300 0.101 0.000 2.650 119 Y HA 0.841 5.390 4.550 -0.001 0.000 0.331 119 Y C 0.487 176.530 175.900 0.238 0.000 1.082 119 Y CA -0.745 57.451 58.100 0.160 0.000 1.171 119 Y CB 1.241 39.749 38.460 0.079 0.000 1.326 119 Y HN 0.472 nan 8.280 nan 0.000 0.513 120 H N -1.267 117.943 119.070 0.233 0.000 2.865 120 H HA 0.100 4.656 4.556 -0.001 0.000 0.362 120 H C -1.133 174.326 175.328 0.219 0.000 1.114 120 H CA -1.726 54.433 56.048 0.185 0.000 1.208 120 H CB 0.713 30.538 29.762 0.105 0.000 1.727 120 H HN 0.963 nan 8.280 nan 0.000 0.534 121 W N 4.156 125.447 121.300 -0.015 0.000 2.295 121 W HA 0.024 4.683 4.660 -0.001 0.000 0.335 121 W C -0.945 175.507 176.519 -0.113 0.000 1.351 121 W CA 0.724 58.024 57.345 -0.076 0.000 1.273 121 W CB 0.400 29.851 29.460 -0.016 0.000 1.214 121 W HN 0.835 nan 8.180 nan 0.000 0.563 122 N N 2.446 120.611 118.700 -0.891 0.000 2.346 122 N HA 0.164 4.904 4.740 -0.001 0.000 0.289 122 N C 0.394 175.471 175.510 -0.722 0.000 1.027 122 N CA -0.181 52.507 53.050 -0.603 0.000 0.864 122 N CB 1.972 40.180 38.487 -0.465 0.000 1.370 122 N HN 0.226 nan 8.380 nan 0.000 0.481 123 S N 1.974 117.492 115.700 -0.302 0.000 2.478 123 S HA -0.023 4.446 4.470 -0.001 0.000 0.222 123 S C 0.801 175.326 174.600 -0.124 0.000 1.008 123 S CA 0.395 58.513 58.200 -0.137 0.000 0.928 123 S CB -0.086 63.180 63.200 0.110 0.000 0.781 123 S HN 0.600 nan 8.310 nan 0.000 0.518 124 D N 2.040 122.363 120.400 -0.128 0.000 2.158 124 D HA -0.101 4.538 4.640 -0.001 0.000 0.197 124 D C 2.056 178.270 176.300 -0.144 0.000 0.995 124 D CA 1.656 55.592 54.000 -0.107 0.000 0.846 124 D CB -0.532 40.216 40.800 -0.085 0.000 0.941 124 D HN 0.778 nan 8.370 nan 0.000 0.456 125 C N -1.519 117.638 119.300 -0.239 0.000 3.230 125 C HA 0.375 4.834 4.460 -0.001 0.000 0.300 125 C C 0.690 175.494 174.990 -0.311 0.000 1.292 125 C CA -0.472 58.408 59.018 -0.231 0.000 1.707 125 C CB -0.341 27.259 27.740 -0.234 0.000 2.181 125 C HN 0.218 nan 8.230 nan 0.000 0.655 126 E N 0.545 120.458 120.200 -0.479 0.000 2.389 126 E HA -0.206 4.144 4.350 -0.001 0.000 0.243 126 E C 0.170 176.210 176.600 -0.935 0.000 1.154 126 E CA 0.613 56.615 56.400 -0.663 0.000 0.723 126 E CB -1.832 27.810 29.700 -0.095 0.000 1.261 126 E HN 0.991 nan 8.360 nan 0.000 0.390 127 C N -3.152 115.480 119.300 -1.113 0.000 3.236 127 C HA 0.639 5.098 4.460 -0.001 0.000 0.312 127 C C 0.759 175.366 174.990 -0.638 0.000 1.374 127 C CA -1.048 57.533 59.018 -0.729 0.000 1.455 127 C CB 1.595 29.129 27.740 -0.342 0.000 1.834 127 C HN 0.374 nan 8.230 nan 0.000 0.460 128 c N 3.742 122.203 118.600 -0.233 0.000 2.423 128 c HA 0.367 4.936 4.570 -0.001 0.000 0.378 128 c C 0.803 174.823 174.090 -0.118 0.000 1.068 128 c CA -0.133 56.143 56.329 -0.088 0.000 1.371 128 c CB -2.188 40.298 42.510 -0.040 0.000 1.856 128 c HN 0.708 nan 8.230 nan 0.000 0.523 129 R N 2.083 122.441 120.500 -0.237 0.000 2.594 129 R HA 0.201 4.540 4.340 -0.001 0.000 0.272 129 R C 0.548 176.980 176.300 0.219 0.000 1.074 129 R CA -0.275 55.756 56.100 -0.116 0.000 1.105 129 R CB 0.337 30.461 30.300 -0.293 0.000 1.008 129 R HN 0.651 nan 8.270 nan 0.000 0.472 130 R N 2.415 123.105 120.500 0.317 0.000 2.504 130 R HA -0.066 4.273 4.340 -0.001 0.000 0.291 130 R C -0.157 176.234 176.300 0.151 0.000 0.974 130 R CA 0.098 56.280 56.100 0.137 0.000 1.077 130 R CB 0.199 30.553 30.300 0.090 0.000 0.926 130 R HN 0.423 nan 8.270 nan 0.000 0.407 131 N N 1.483 120.204 118.700 0.036 0.000 2.353 131 N HA -0.087 4.653 4.740 -0.001 0.000 0.248 131 N C 0.135 175.620 175.510 -0.041 0.000 1.240 131 N CA 0.511 53.545 53.050 -0.027 0.000 0.862 131 N CB 0.725 39.135 38.487 -0.129 0.000 1.086 131 N HN 0.558 nan 8.380 nan 0.000 0.453 132 T N -0.480 114.037 114.554 -0.062 0.000 2.904 132 T HA 0.201 4.550 4.350 -0.001 0.000 0.290 132 T C -0.046 174.639 174.700 -0.024 0.000 1.018 132 T CA -0.629 61.453 62.100 -0.031 0.000 1.075 132 T CB 0.544 69.393 68.868 -0.032 0.000 0.986 132 T HN 0.341 nan 8.240 nan 0.000 0.523 133 E N 1.782 121.994 120.200 0.019 0.000 2.197 133 E HA 0.349 4.698 4.350 -0.001 0.000 0.281 133 E C -0.318 176.343 176.600 0.102 0.000 0.995 133 E CA -0.865 55.580 56.400 0.076 0.000 0.808 133 E CB 0.991 30.770 29.700 0.133 0.000 1.093 133 E HN 0.658 nan 8.360 nan 0.000 0.394 134 c N 2.923 121.569 118.600 0.076 0.000 2.593 134 c HA 0.432 5.001 4.570 -0.001 0.000 0.409 134 c C 0.979 175.123 174.090 0.090 0.000 1.304 134 c CA -0.556 55.807 56.329 0.056 0.000 2.007 134 c CB -0.363 42.180 42.510 0.055 0.000 2.614 134 c HN 0.765 nan 8.230 nan 0.000 0.585 135 A N 4.735 127.591 122.820 0.060 0.000 2.287 135 A HA 0.599 4.919 4.320 -0.001 0.000 0.273 135 A C -2.409 175.095 177.584 -0.133 0.000 1.091 135 A CA -1.096 50.844 52.037 -0.163 0.000 0.817 135 A CB -0.384 18.643 19.000 0.045 0.000 1.069 135 A HN 0.695 nan 8.150 nan 0.000 0.492 136 P HA 0.227 nan 4.420 nan 0.000 0.262 136 P C 0.912 178.188 177.300 -0.041 0.000 1.182 136 P CA 2.107 65.089 63.100 -0.197 0.000 0.761 136 P CB 0.526 32.085 31.700 -0.236 0.000 0.795 137 G N 1.176 109.921 108.800 -0.092 0.000 2.238 137 G HA2 -0.187 3.773 3.960 -0.001 0.000 0.217 137 G HA3 -0.187 3.773 3.960 -0.001 0.000 0.217 137 G C -0.214 174.325 174.900 -0.602 0.000 0.996 137 G CA -0.568 44.334 45.100 -0.330 0.000 0.632 137 G HN 0.434 nan 8.290 nan 0.000 0.503 138 F N 0.101 120.012 119.950 -0.065 0.000 2.613 138 F HA 0.720 5.247 4.527 -0.001 0.000 0.314 138 F C 0.621 176.371 175.800 -0.083 0.000 1.075 138 F CA -0.141 57.821 58.000 -0.063 0.000 0.945 138 F CB 2.190 41.160 39.000 -0.050 0.000 1.310 138 F HN 0.335 nan 8.300 nan 0.000 0.467 139 G N -0.072 108.796 108.800 0.114 0.000 2.680 139 G HA2 0.627 4.586 3.960 -0.001 0.000 0.290 139 G HA3 0.627 4.586 3.960 -0.001 0.000 0.290 139 G C -1.663 173.262 174.900 0.042 0.000 1.355 139 G CA -0.977 44.140 45.100 0.029 0.000 0.903 139 G HN 0.825 nan 8.290 nan 0.000 0.474 140 A N 0.033 122.881 122.820 0.047 0.000 2.484 140 A HA 0.580 4.900 4.320 -0.001 0.000 0.268 140 A C 1.109 178.786 177.584 0.155 0.000 1.114 140 A CA 0.529 52.623 52.037 0.096 0.000 0.780 140 A CB -0.488 18.605 19.000 0.155 0.000 1.061 140 A HN 2.061 nan 8.150 nan 0.000 0.505 141 A N 3.470 126.345 122.820 0.092 0.000 2.565 141 A HA 0.404 4.723 4.320 -0.001 0.000 0.237 141 A C 0.123 177.822 177.584 0.192 0.000 1.053 141 A CA 0.528 52.621 52.037 0.095 0.000 0.755 141 A CB -0.258 18.757 19.000 0.025 0.000 0.980 141 A HN 0.937 nan 8.150 nan 0.000 0.506 142 H N 0.829 119.866 119.070 -0.055 0.000 2.731 142 H HA 0.617 5.173 4.556 -0.001 0.000 0.368 142 H C -2.071 173.232 175.328 -0.042 0.000 1.168 142 H CA -1.538 54.481 56.048 -0.047 0.000 1.181 142 H CB 0.588 30.320 29.762 -0.050 0.000 1.743 142 H HN 0.598 nan 8.280 nan 0.000 0.547 143 P HA 0.105 nan 4.420 nan 0.000 0.271 143 P C -0.730 176.434 177.300 -0.227 0.000 1.216 143 P CA -0.744 62.300 63.100 -0.094 0.000 0.776 143 P CB 0.536 32.207 31.700 -0.047 0.000 0.881 144 L N 3.045 124.007 121.223 -0.436 0.000 2.700 144 L HA -0.042 4.297 4.340 -0.001 0.000 0.272 144 L C 0.780 177.559 176.870 -0.152 0.000 1.176 144 L CA 0.813 55.472 54.840 -0.302 0.000 0.961 144 L CB -1.046 40.821 42.059 -0.320 0.000 1.249 144 L HN 0.360 nan 8.230 nan 0.000 0.487 145 Q N 3.105 122.842 119.800 -0.104 0.000 2.286 145 Q HA 0.114 4.453 4.340 -0.001 0.000 0.267 145 Q C 0.007 175.987 176.000 -0.033 0.000 1.028 145 Q CA -0.820 54.950 55.803 -0.056 0.000 0.901 145 Q CB 1.120 29.835 28.738 -0.039 0.000 1.183 145 Q HN 0.406 nan 8.270 nan 0.000 0.392 146 L N 3.319 124.531 121.223 -0.019 0.000 2.554 146 L HA -0.158 4.182 4.340 -0.001 0.000 0.293 146 L C 0.866 177.759 176.870 0.037 0.000 1.252 146 L CA 1.131 55.975 54.840 0.007 0.000 0.862 146 L CB -0.288 41.773 42.059 0.002 0.000 1.113 146 L HN 0.866 nan 8.230 nan 0.000 0.510 147 N N 0.123 118.872 118.700 0.081 0.000 2.765 147 N HA -0.238 4.502 4.740 -0.001 0.000 0.248 147 N C -0.903 174.716 175.510 0.182 0.000 1.063 147 N CA 1.872 55.008 53.050 0.143 0.000 0.862 147 N CB -0.444 38.103 38.487 0.100 0.000 1.145 147 N HN 0.647 nan 8.380 nan 0.000 0.581 148 K N 0.124 120.591 120.400 0.111 0.000 2.295 148 K HA 0.328 4.647 4.320 -0.001 0.000 0.239 148 K C -0.462 176.087 176.600 -0.086 0.000 0.991 148 K CA -0.728 55.603 56.287 0.073 0.000 0.845 148 K CB 1.127 33.637 32.500 0.017 0.000 1.197 148 K HN 0.062 nan 8.250 nan 0.000 0.441 149 D N 0.777 120.998 120.400 -0.299 0.000 2.354 149 D HA 0.073 4.712 4.640 -0.001 0.000 0.247 149 D C -0.491 175.626 176.300 -0.305 0.000 1.138 149 D CA 0.075 53.674 54.000 -0.667 0.000 0.958 149 D CB 0.953 41.256 40.800 -0.828 0.000 1.144 149 D HN 0.480 nan 8.370 nan 0.000 0.458 150 T N -0.881 113.515 114.554 -0.263 0.000 2.909 150 T HA 0.444 4.794 4.350 -0.001 0.000 0.289 150 T C -0.193 174.436 174.700 -0.117 0.000 1.005 150 T CA -0.815 61.194 62.100 -0.151 0.000 1.084 150 T CB 1.015 69.815 68.868 -0.113 0.000 0.975 150 T HN 0.169 nan 8.240 nan 0.000 0.509 151 V N 3.586 123.453 119.914 -0.077 0.000 2.459 151 V HA 0.586 4.706 4.120 -0.001 0.000 0.295 151 V C -0.215 175.860 176.094 -0.033 0.000 1.029 151 V CA -0.904 61.361 62.300 -0.059 0.000 0.874 151 V CB 0.324 32.119 31.823 -0.048 0.000 0.985 151 V HN 1.228 nan 8.190 nan 0.000 0.438 152 c N 5.013 123.585 118.600 -0.047 0.000 2.463 152 c HA 0.742 5.311 4.570 -0.001 0.000 0.380 152 c C 0.623 174.735 174.090 0.036 0.000 1.264 152 c CA -0.005 56.312 56.329 -0.019 0.000 2.161 152 c CB 0.549 42.993 42.510 -0.109 0.000 2.515 152 c HN 1.062 nan 8.230 nan 0.000 0.565 153 T N 3.594 118.219 114.554 0.119 0.000 2.900 153 T HA 0.586 4.936 4.350 -0.001 0.000 0.295 153 T C -2.889 172.001 174.700 0.317 0.000 1.044 153 T CA -1.547 60.655 62.100 0.171 0.000 0.995 153 T CB 1.689 70.592 68.868 0.057 0.000 1.072 153 T HN 0.523 nan 8.240 nan 0.000 0.473 154 P HA 0.228 nan 4.420 nan 0.000 0.268 154 P C -0.159 177.050 177.300 -0.153 0.000 1.205 154 P CA -0.298 62.735 63.100 -0.111 0.000 0.771 154 P CB 0.165 31.791 31.700 -0.124 0.000 0.858 155 c N 3.953 122.411 118.600 -0.236 0.000 2.662 155 c HA 0.237 4.807 4.570 -0.001 0.000 0.420 155 c C 1.445 175.468 174.090 -0.112 0.000 1.314 155 c CA -0.311 55.932 56.329 -0.144 0.000 1.963 155 c CB -1.132 41.326 42.510 -0.087 0.000 2.686 155 c HN 0.453 nan 8.230 nan 0.000 0.609 156 L N 2.101 123.255 121.223 -0.115 0.000 2.492 156 L HA 0.675 5.015 4.340 -0.001 0.000 0.263 156 L C 0.019 176.917 176.870 0.047 0.000 1.062 156 L CA -0.918 53.890 54.840 -0.053 0.000 0.817 156 L CB 0.070 42.078 42.059 -0.085 0.000 1.441 156 L HN 0.372 nan 8.230 nan 0.000 0.493 157 L N 1.881 123.114 121.223 0.016 0.000 2.628 157 L HA 0.282 4.622 4.340 -0.001 0.000 0.274 157 L C 0.883 177.628 176.870 -0.207 0.000 1.209 157 L CA 1.980 56.787 54.840 -0.056 0.000 0.930 157 L CB -0.099 41.961 42.059 0.001 0.000 1.183 157 L HN 1.004 nan 8.230 nan 0.000 0.492 158 G N 2.684 110.921 108.800 -0.937 0.000 2.184 158 G HA2 -0.217 3.743 3.960 -0.001 0.000 0.206 158 G HA3 -0.217 3.743 3.960 -0.001 0.000 0.206 158 G C -0.066 173.502 174.900 -2.219 0.000 0.995 158 G CA -0.064 43.980 45.100 -1.761 0.000 0.651 158 G HN 0.490 nan 8.290 nan 0.000 0.511 159 F N 0.088 119.400 119.950 -1.063 0.000 2.588 159 F HA 0.833 5.359 4.527 -0.001 0.000 0.314 159 F C 0.018 175.714 175.800 -0.173 0.000 1.069 159 F CA -1.144 56.557 58.000 -0.498 0.000 0.931 159 F CB 1.901 40.706 39.000 -0.325 0.000 1.260 159 F HN 0.265 nan 8.300 nan 0.000 0.465 160 F N -0.507 119.424 119.950 -0.031 0.000 2.745 160 F HA 0.847 5.374 4.527 -0.001 0.000 0.316 160 F C -1.163 174.660 175.800 0.038 0.000 1.155 160 F CA -1.477 56.552 58.000 0.048 0.000 0.937 160 F CB 1.656 40.771 39.000 0.192 0.000 1.361 160 F HN 0.373 nan 8.300 nan 0.000 0.472 161 S N 0.244 115.850 115.700 -0.155 0.000 2.543 161 S HA 0.430 4.900 4.470 -0.001 0.000 0.271 161 S C -1.729 172.850 174.600 -0.034 0.000 1.148 161 S CA -0.347 57.653 58.200 -0.334 0.000 0.914 161 S CB 1.260 64.330 63.200 -0.216 0.000 1.096 161 S HN 0.986 nan 8.310 nan 0.000 0.471 162 D N 3.319 123.717 120.400 -0.004 0.000 2.804 162 D HA 0.375 5.015 4.640 -0.001 0.000 0.308 162 D C -0.219 176.070 176.300 -0.018 0.000 1.371 162 D CA -0.235 53.814 54.000 0.082 0.000 0.823 162 D CB 0.457 41.416 40.800 0.266 0.000 1.126 162 D HN 0.262 nan 8.370 nan 0.000 0.467 163 V N -0.131 119.713 119.914 -0.117 0.000 3.242 163 V HA 0.463 4.582 4.120 -0.001 0.000 0.298 163 V C -1.764 174.216 176.094 -0.191 0.000 1.352 163 V CA -0.968 61.289 62.300 -0.072 0.000 1.052 163 V CB 2.701 34.519 31.823 -0.010 0.000 1.101 163 V HN 0.049 nan 8.190 nan 0.000 0.446 164 F N 2.868 122.837 119.950 0.031 0.000 2.411 164 F HA 0.756 5.283 4.527 -0.001 0.000 0.352 164 F C 0.357 176.163 175.800 0.009 0.000 1.123 164 F CA 0.007 58.022 58.000 0.024 0.000 1.044 164 F CB 1.852 40.864 39.000 0.019 0.000 1.135 164 F HN 0.386 nan 8.300 nan 0.000 0.461 165 S N 1.151 116.948 115.700 0.163 0.000 2.543 165 S HA 0.330 4.799 4.470 -0.001 0.000 0.271 165 S C 0.257 174.893 174.600 0.060 0.000 1.148 165 S CA -0.235 58.020 58.200 0.092 0.000 0.914 165 S CB 1.331 64.561 63.200 0.049 0.000 1.096 165 S HN 0.614 nan 8.310 nan 0.000 0.471 166 S N 2.112 117.829 115.700 0.029 0.000 2.548 166 S HA 0.046 4.515 4.470 -0.001 0.000 0.215 166 S C 1.425 176.022 174.600 -0.006 0.000 0.976 166 S CA 0.856 59.055 58.200 -0.002 0.000 0.908 166 S CB -0.425 62.750 63.200 -0.042 0.000 0.781 166 S HN 0.934 nan 8.310 nan 0.000 0.519 167 T N -1.487 113.074 114.554 0.012 0.000 3.039 167 T HA 0.169 4.518 4.350 -0.001 0.000 0.250 167 T C 0.038 174.808 174.700 0.116 0.000 1.052 167 T CA -0.039 62.085 62.100 0.041 0.000 1.125 167 T CB -0.485 68.399 68.868 0.026 0.000 0.908 167 T HN 0.135 nan 8.240 nan 0.000 0.473 168 D N 3.342 123.776 120.400 0.057 0.000 2.390 168 D HA 0.250 4.890 4.640 -0.001 0.000 0.249 168 D C 0.265 176.549 176.300 -0.028 0.000 1.144 168 D CA -0.109 53.898 54.000 0.012 0.000 0.880 168 D CB 1.099 41.880 40.800 -0.030 0.000 1.182 168 D HN 0.611 nan 8.370 nan 0.000 0.451 169 K N 0.475 120.786 120.400 -0.149 0.000 2.102 169 K HA 0.383 4.703 4.320 -0.001 0.000 0.244 169 K C -0.207 176.279 176.600 -0.190 0.000 1.021 169 K CA -0.805 55.353 56.287 -0.215 0.000 0.913 169 K CB 0.366 32.626 32.500 -0.399 0.000 1.062 169 K HN 0.278 nan 8.250 nan 0.000 0.485 170 c N 1.919 120.406 118.600 -0.190 0.000 2.596 170 c HA 0.037 4.606 4.570 -0.001 0.000 0.414 170 c C 0.395 174.411 174.090 -0.124 0.000 1.396 170 c CA -0.302 55.919 56.329 -0.180 0.000 1.698 170 c CB -1.175 41.249 42.510 -0.142 0.000 2.572 170 c HN 0.609 nan 8.230 nan 0.000 0.604 171 K N 5.448 125.696 120.400 -0.254 0.000 2.218 171 K HA 0.329 4.649 4.320 -0.001 0.000 0.276 171 K C -2.305 174.346 176.600 0.086 0.000 1.022 171 K CA -1.083 55.132 56.287 -0.120 0.000 0.946 171 K CB 0.227 32.575 32.500 -0.253 0.000 1.000 171 K HN 0.452 nan 8.250 nan 0.000 0.468 172 P HA -0.059 nan 4.420 nan 0.000 0.269 172 P C -0.562 176.744 177.300 0.009 0.000 1.209 172 P CA -0.239 62.630 63.100 -0.385 0.000 0.776 172 P CB 0.415 31.961 31.700 -0.256 0.000 0.876 173 W N 1.451 122.689 121.300 -0.104 0.000 2.293 173 W HA -0.001 4.659 4.660 -0.001 0.000 0.342 173 W C 0.814 177.317 176.519 -0.027 0.000 1.274 173 W CA 0.354 57.680 57.345 -0.032 0.000 1.290 173 W CB -1.073 28.306 29.460 -0.136 0.000 1.176 173 W HN 0.275 nan 8.180 nan 0.000 0.570 174 T N 4.085 118.780 114.554 0.235 0.000 2.939 174 T HA -0.127 4.222 4.350 -0.001 0.000 0.319 174 T C 0.457 175.203 174.700 0.076 0.000 1.082 174 T CA 0.128 62.297 62.100 0.115 0.000 1.133 174 T CB 0.103 69.005 68.868 0.055 0.000 1.019 174 T HN 0.155 nan 8.240 nan 0.000 0.548 175 N N 1.209 119.940 118.700 0.052 0.000 2.469 175 N HA 0.171 4.910 4.740 -0.001 0.000 0.253 175 N C 0.835 176.349 175.510 0.008 0.000 0.970 175 N CA -0.396 52.672 53.050 0.031 0.000 0.940 175 N CB 0.842 39.348 38.487 0.032 0.000 1.128 175 N HN 0.624 nan 8.380 nan 0.000 0.503 176 c N 0.701 119.294 118.600 -0.012 0.000 2.413 176 c HA -0.166 4.403 4.570 -0.001 0.000 0.276 176 c C 2.832 176.914 174.090 -0.013 0.000 1.248 176 c CA 1.620 57.936 56.329 -0.021 0.000 1.742 176 c CB -1.199 41.287 42.510 -0.039 0.000 2.017 176 c HN 0.848 nan 8.230 nan 0.000 0.481 177 T N 0.569 115.117 114.554 -0.010 0.000 2.822 177 T HA -0.159 4.190 4.350 -0.001 0.000 0.270 177 T C 1.360 176.060 174.700 -0.001 0.000 1.064 177 T CA 1.546 63.642 62.100 -0.006 0.000 1.131 177 T CB -0.675 68.190 68.868 -0.005 0.000 0.858 177 T HN 0.604 nan 8.240 nan 0.000 0.483 178 L N -0.657 120.568 121.223 0.003 0.000 2.465 178 L HA 0.165 4.504 4.340 -0.001 0.000 0.224 178 L C 1.949 178.822 176.870 0.005 0.000 1.145 178 L CA 0.173 55.017 54.840 0.006 0.000 0.834 178 L CB -0.445 41.621 42.059 0.012 0.000 0.944 178 L HN 0.243 nan 8.230 nan 0.000 0.451 179 L N -0.196 121.028 121.223 0.001 0.000 2.640 179 L HA 0.308 4.648 4.340 -0.001 0.000 0.230 179 L C 1.451 178.318 176.870 -0.005 0.000 1.123 179 L CA 0.590 55.430 54.840 -0.001 0.000 0.900 179 L CB -0.459 41.597 42.059 -0.004 0.000 1.146 179 L HN 0.314 nan 8.230 nan 0.000 0.484 180 G N 0.129 108.926 108.800 -0.005 0.000 2.182 180 G HA2 -0.274 3.685 3.960 -0.001 0.000 0.248 180 G HA3 -0.274 3.685 3.960 -0.001 0.000 0.248 180 G C 0.483 175.377 174.900 -0.011 0.000 1.042 180 G CA 0.581 45.676 45.100 -0.007 0.000 0.775 180 G HN 0.379 nan 8.290 nan 0.000 0.501 181 K N -1.643 118.748 120.400 -0.015 0.000 2.197 181 K HA 0.865 5.184 4.320 -0.001 0.000 0.247 181 K C -0.706 175.878 176.600 -0.026 0.000 1.077 181 K CA -1.180 55.094 56.287 -0.021 0.000 0.882 181 K CB 1.190 33.676 32.500 -0.023 0.000 1.396 181 K HN 0.009 nan 8.250 nan 0.000 0.482 182 L N 0.798 122.001 121.223 -0.033 0.000 2.283 182 L HA 0.345 4.684 4.340 -0.001 0.000 0.259 182 L C -0.429 176.407 176.870 -0.056 0.000 1.027 182 L CA -0.532 54.283 54.840 -0.042 0.000 0.828 182 L CB 1.432 43.467 42.059 -0.041 0.000 1.380 182 L HN 0.652 nan 8.230 nan 0.000 0.425 183 E N 0.399 120.556 120.200 -0.070 0.000 2.003 183 E HA 0.286 4.636 4.350 -0.001 0.000 0.279 183 E C 0.487 177.026 176.600 -0.101 0.000 1.132 183 E CA -0.060 56.283 56.400 -0.095 0.000 0.888 183 E CB 0.943 30.573 29.700 -0.117 0.000 1.056 183 E HN 0.678 nan 8.360 nan 0.000 0.399 184 A N 5.155 127.927 122.820 -0.079 0.000 2.070 184 A HA -0.104 4.216 4.320 -0.001 0.000 0.220 184 A C 0.469 177.960 177.584 -0.156 0.000 1.159 184 A CA 1.076 53.064 52.037 -0.082 0.000 0.656 184 A CB 0.083 19.076 19.000 -0.013 0.000 0.800 184 A HN 0.728 nan 8.150 nan 0.000 0.453 185 H N -1.750 117.220 119.070 -0.166 0.000 3.156 185 H HA 0.209 4.765 4.556 -0.001 0.000 0.319 185 H C -1.133 174.011 175.328 -0.308 0.000 1.067 185 H CA -0.813 55.114 56.048 -0.201 0.000 1.417 185 H CB 0.857 30.511 29.762 -0.180 0.000 2.050 185 H HN 0.327 nan 8.280 nan 0.000 0.473 186 Q N 1.300 120.994 119.800 -0.175 0.000 2.432 186 Q HA 0.379 4.719 4.340 -0.001 0.000 0.264 186 Q C 0.396 176.057 176.000 -0.565 0.000 1.035 186 Q CA 0.414 55.960 55.803 -0.430 0.000 0.908 186 Q CB 0.725 29.278 28.738 -0.309 0.000 1.280 186 Q HN 0.782 nan 8.270 nan 0.000 0.455 187 G N 1.075 109.173 108.800 -1.171 0.000 2.547 187 G HA2 0.525 4.485 3.960 -0.001 0.000 0.291 187 G HA3 0.525 4.485 3.960 -0.001 0.000 0.291 187 G C -0.471 174.286 174.900 -0.238 0.000 1.211 187 G CA 0.081 44.615 45.100 -0.943 0.000 0.950 187 G HN 0.796 nan 8.290 nan 0.000 0.504 188 T N -3.908 110.718 114.554 0.119 0.000 2.644 188 T HA 0.465 4.814 4.350 -0.001 0.000 0.253 188 T C 1.728 176.678 174.700 0.417 0.000 0.910 188 T CA 0.623 62.890 62.100 0.279 0.000 1.066 188 T CB 0.799 69.733 68.868 0.110 0.000 1.484 188 T HN 0.668 nan 8.240 nan 0.000 0.560 189 T N -1.426 113.264 114.554 0.226 0.000 3.043 189 T HA 0.106 4.456 4.350 -0.001 0.000 0.263 189 T C 1.190 176.013 174.700 0.205 0.000 1.094 189 T CA 0.735 62.934 62.100 0.165 0.000 1.127 189 T CB -0.402 68.459 68.868 -0.013 0.000 0.905 189 T HN 0.732 nan 8.240 nan 0.000 0.490 190 E N 1.323 121.629 120.200 0.177 0.000 2.476 190 E HA 0.208 4.558 4.350 -0.001 0.000 0.199 190 E C 0.260 177.020 176.600 0.266 0.000 1.021 190 E CA -0.072 56.443 56.400 0.191 0.000 0.907 190 E CB 0.501 30.244 29.700 0.073 0.000 0.974 190 E HN 0.607 nan 8.360 nan 0.000 0.489 191 S N 0.347 116.130 115.700 0.137 0.000 2.595 191 S HA 0.322 4.792 4.470 -0.001 0.000 0.281 191 S C -0.874 173.285 174.600 -0.734 0.000 1.117 191 S CA -1.101 56.988 58.200 -0.185 0.000 0.873 191 S CB 2.196 65.299 63.200 -0.160 0.000 1.108 191 S HN -0.117 nan 8.310 nan 0.000 0.477 192 D N 0.692 120.312 120.400 -1.301 0.000 2.382 192 D HA 0.260 4.899 4.640 -0.001 0.000 0.240 192 D C 0.335 176.245 176.300 -0.650 0.000 1.146 192 D CA -0.149 53.158 54.000 -1.155 0.000 0.897 192 D CB 1.032 41.349 40.800 -0.805 0.000 1.197 192 D HN 0.363 nan 8.370 nan 0.000 0.432 193 V N 2.205 121.703 119.914 -0.692 0.000 3.098 193 V HA -0.090 4.030 4.120 -0.001 0.000 0.298 193 V C 0.276 176.188 176.094 -0.302 0.000 1.200 193 V CA 0.318 62.297 62.300 -0.535 0.000 1.321 193 V CB 0.875 32.398 31.823 -0.500 0.000 0.947 193 V HN 0.293 nan 8.190 nan 0.000 0.513 194 V N 3.406 123.203 119.914 -0.196 0.000 2.581 194 V HA 0.442 4.562 4.120 -0.001 0.000 0.303 194 V C -0.133 175.912 176.094 -0.083 0.000 1.041 194 V CA -0.574 61.656 62.300 -0.117 0.000 0.907 194 V CB 1.731 33.511 31.823 -0.072 0.000 0.994 194 V HN 0.992 nan 8.190 nan 0.000 0.442 195 c N 2.575 121.135 118.600 -0.066 0.000 2.455 195 c HA 0.738 5.307 4.570 -0.001 0.000 0.320 195 c C 0.390 174.458 174.090 -0.037 0.000 1.226 195 c CA -0.449 55.848 56.329 -0.053 0.000 1.569 195 c CB 1.379 43.861 42.510 -0.046 0.000 2.200 195 c HN 0.857 nan 8.230 nan 0.000 0.491 196 S N 1.252 116.931 115.700 -0.035 0.000 2.500 196 S HA 0.564 5.034 4.470 -0.001 0.000 0.301 196 S C -0.057 174.528 174.600 -0.025 0.000 1.092 196 S CA -0.380 57.803 58.200 -0.027 0.000 1.030 196 S CB 1.073 64.257 63.200 -0.026 0.000 1.031 196 S HN 0.939 nan 8.310 nan 0.000 0.483 197 S N 3.615 119.303 115.700 -0.020 0.000 2.506 197 S HA 0.494 4.963 4.470 -0.001 0.000 0.291 197 S C 0.486 175.075 174.600 -0.019 0.000 1.230 197 S CA -0.526 57.663 58.200 -0.017 0.000 1.107 197 S CB 0.210 63.402 63.200 -0.014 0.000 0.942 197 S HN 0.852 nan 8.310 nan 0.000 0.502 198 A N 0.000 122.808 122.820 -0.020 0.000 2.254 198 A HA 0.000 4.320 4.320 -0.001 0.000 0.244 198 A CA 0.000 52.024 52.037 -0.021 0.000 0.836 198 A CB 0.000 18.985 19.000 -0.025 0.000 0.831 198 A HN 0.000 nan 8.150 nan 0.000 0.486