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 2hev_1_R DATA FIRST_RESID 29 DATA SEQUENCE LHcVGDTYPS NDRccHEcRP GNGMVSRcSR SQNTVcRPcG PGFYNDVVSS DATA SEQUENCE KPcKPcTWcN LRSGSERKQL cTATQDTVcR cRAGTQPLDS YKPGVDcAPc DATA SEQUENCE PPGHFSPGDN QAcKPWTNcT LAGKHTLQPA SNSSDAIcED 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 29 L HA 0.000 nan 4.340 nan 0.000 0.249 29 L C 0.000 176.870 176.870 -0.001 0.000 1.165 29 L CA 0.000 54.848 54.840 0.013 0.000 0.813 29 L CB 0.000 42.047 42.059 -0.020 0.000 0.961 30 H N 3.827 122.887 119.070 -0.016 0.000 2.970 30 H HA 0.655 5.211 4.556 -0.000 0.000 0.315 30 H C -0.980 174.334 175.328 -0.024 0.000 0.992 30 H CA -0.192 55.847 56.048 -0.015 0.000 1.363 30 H CB 1.123 30.879 29.762 -0.010 0.000 1.532 30 H HN 0.787 nan 8.280 nan 0.000 0.514 31 c N 4.866 123.481 118.600 0.025 0.000 2.388 31 c HA 0.560 5.130 4.570 -0.000 0.000 0.362 31 c C 0.073 174.185 174.090 0.037 0.000 1.266 31 c CA -0.813 55.515 56.329 -0.002 0.000 2.028 31 c CB -0.242 42.230 42.510 -0.063 0.000 2.440 31 c HN 0.610 nan 8.230 nan 0.000 0.547 32 V N 1.885 121.808 119.914 0.016 0.000 2.715 32 V HA 1.028 5.148 4.120 -0.000 0.000 0.310 32 V C 0.472 176.567 176.094 0.002 0.000 1.054 32 V CA 0.562 62.878 62.300 0.026 0.000 0.928 32 V CB 0.751 32.592 31.823 0.029 0.000 1.007 32 V HN 1.614 nan 8.190 nan 0.000 0.437 33 G N 2.686 111.496 108.800 0.016 0.000 2.531 33 G HA2 -0.221 3.739 3.960 -0.000 0.000 0.274 33 G HA3 -0.221 3.739 3.960 -0.000 0.000 0.274 33 G C -0.165 174.744 174.900 0.016 0.000 1.159 33 G CA 0.486 45.597 45.100 0.018 0.000 0.969 33 G HN 0.978 nan 8.290 nan 0.000 0.554 34 D N 2.425 122.837 120.400 0.020 0.000 3.168 34 D HA 0.448 5.088 4.640 -0.000 0.000 0.255 34 D C 0.961 177.254 176.300 -0.011 0.000 1.314 34 D CA 0.997 55.021 54.000 0.040 0.000 0.900 34 D CB -0.074 40.774 40.800 0.081 0.000 1.072 34 D HN 0.804 nan 8.370 nan 0.000 0.487 35 T N -2.178 112.330 114.554 -0.076 0.000 2.887 35 T HA 0.699 5.049 4.350 -0.000 0.000 0.292 35 T C -0.605 174.079 174.700 -0.026 0.000 1.087 35 T CA -0.963 61.012 62.100 -0.209 0.000 1.009 35 T CB 1.900 70.522 68.868 -0.411 0.000 1.203 35 T HN 0.125 nan 8.240 nan 0.000 0.518 36 Y N -1.925 118.309 120.300 -0.110 0.000 2.534 36 Y HA 0.781 5.331 4.550 0.000 0.000 0.345 36 Y C -3.199 172.656 175.900 -0.074 0.000 1.031 36 Y CA -3.250 54.804 58.100 -0.076 0.000 1.022 36 Y CB 1.047 39.476 38.460 -0.053 0.000 1.292 36 Y HN 0.470 nan 8.280 nan 0.000 0.459 37 P HA 0.263 nan 4.420 nan 0.000 0.282 37 P C -0.696 176.648 177.300 0.074 0.000 1.262 37 P CA 0.043 63.140 63.100 -0.005 0.000 0.773 37 P CB 1.718 33.407 31.700 -0.019 0.000 0.879 38 S N 3.115 118.816 115.700 0.002 0.000 2.543 38 S HA 0.344 4.814 4.470 -0.000 0.000 0.273 38 S C -0.619 173.981 174.600 -0.001 0.000 1.152 38 S CA -0.564 57.663 58.200 0.046 0.000 0.910 38 S CB -0.124 63.155 63.200 0.132 0.000 1.105 38 S HN 0.516 nan 8.310 nan 0.000 0.465 39 N N 3.037 121.743 118.700 0.010 0.000 2.738 39 N HA -0.135 4.605 4.740 -0.000 0.000 0.249 39 N C -1.017 174.487 175.510 -0.011 0.000 1.047 39 N CA 0.861 53.911 53.050 0.001 0.000 0.707 39 N CB -1.128 37.361 38.487 0.002 0.000 0.937 39 N HN 0.762 nan 8.380 nan 0.000 0.545 40 D N -1.745 118.647 120.400 -0.012 0.000 2.751 40 D HA -0.246 4.394 4.640 -0.000 0.000 0.233 40 D C 0.347 176.632 176.300 -0.025 0.000 1.149 40 D CA 1.724 55.715 54.000 -0.015 0.000 0.682 40 D CB -0.641 40.153 40.800 -0.009 0.000 1.068 40 D HN 0.828 nan 8.370 nan 0.000 0.429 41 R N -1.049 119.425 120.500 -0.043 0.000 2.692 41 R HA 0.554 4.894 4.340 -0.000 0.000 0.269 41 R C -1.618 174.613 176.300 -0.115 0.000 1.030 41 R CA -0.737 55.325 56.100 -0.063 0.000 0.882 41 R CB 0.988 31.255 30.300 -0.055 0.000 1.250 41 R HN 0.069 nan 8.270 nan 0.000 0.465 42 c N 2.853 121.365 118.600 -0.147 0.000 2.223 42 c HA 0.510 5.080 4.570 -0.000 0.000 0.324 42 c C 0.338 174.204 174.090 -0.374 0.000 1.196 42 c CA -0.579 55.601 56.329 -0.249 0.000 1.628 42 c CB -0.889 41.497 42.510 -0.206 0.000 2.229 42 c HN 0.554 nan 8.230 nan 0.000 0.486 43 c N 2.174 120.417 118.600 -0.594 0.000 2.382 43 c HA 0.414 4.984 4.570 -0.000 0.000 0.363 43 c C 0.401 174.046 174.090 -0.741 0.000 1.213 43 c CA -0.340 55.602 56.329 -0.646 0.000 2.363 43 c CB -0.087 41.948 42.510 -0.793 0.000 2.397 43 c HN 0.807 nan 8.230 nan 0.000 0.573 44 H N 0.275 119.175 119.070 -0.283 0.000 2.473 44 H HA 0.310 4.866 4.556 -0.000 0.000 0.327 44 H C 0.126 175.520 175.328 0.110 0.000 1.105 44 H CA -0.039 55.964 56.048 -0.076 0.000 1.280 44 H CB 0.642 30.384 29.762 -0.035 0.000 1.450 44 H HN 0.616 nan 8.280 nan 0.000 0.492 45 E N 1.319 121.674 120.200 0.258 0.000 2.392 45 E HA 0.117 4.467 4.350 -0.000 0.000 0.256 45 E C -0.163 176.536 176.600 0.164 0.000 1.145 45 E CA -0.414 56.130 56.400 0.241 0.000 0.929 45 E CB 0.811 30.614 29.700 0.172 0.000 0.998 45 E HN 0.485 nan 8.360 nan 0.000 0.442 46 c N 1.649 120.315 118.600 0.111 0.000 2.595 46 c HA 0.265 4.835 4.570 -0.000 0.000 0.384 46 c C 0.673 174.798 174.090 0.058 0.000 1.289 46 c CA -0.603 55.769 56.329 0.071 0.000 2.372 46 c CB -0.142 42.393 42.510 0.042 0.000 2.593 46 c HN 0.556 nan 8.230 nan 0.000 0.639 47 R N 1.324 121.851 120.500 0.044 0.000 2.674 47 R HA 0.409 4.749 4.340 -0.000 0.000 0.266 47 R C -2.597 173.723 176.300 0.032 0.000 1.016 47 R CA -1.996 54.127 56.100 0.038 0.000 1.062 47 R CB 0.160 30.478 30.300 0.030 0.000 1.142 47 R HN 0.404 nan 8.270 nan 0.000 0.517 48 P HA -0.006 nan 4.420 nan 0.000 0.265 48 P C 0.498 177.824 177.300 0.043 0.000 1.187 48 P CA 0.929 64.055 63.100 0.042 0.000 0.766 48 P CB 0.379 32.107 31.700 0.047 0.000 0.820 49 G N 1.139 109.972 108.800 0.054 0.000 2.159 49 G HA2 -0.203 3.757 3.960 -0.000 0.000 0.256 49 G HA3 -0.203 3.757 3.960 -0.000 0.000 0.256 49 G C 0.030 174.952 174.900 0.037 0.000 0.977 49 G CA -0.343 44.791 45.100 0.056 0.000 0.652 49 G HN 0.633 nan 8.290 nan 0.000 0.531 50 N N -0.408 118.306 118.700 0.022 0.000 2.357 50 N HA 0.637 5.377 4.740 -0.000 0.000 0.284 50 N C -0.192 175.313 175.510 -0.008 0.000 1.236 50 N CA 0.015 53.070 53.050 0.007 0.000 0.774 50 N CB 2.068 40.562 38.487 0.011 0.000 1.534 50 N HN 0.467 nan 8.380 nan 0.000 0.478 51 G N -0.036 108.750 108.800 -0.025 0.000 2.519 51 G HA2 0.512 4.471 3.960 -0.000 0.000 0.307 51 G HA3 0.512 4.471 3.960 -0.000 0.000 0.307 51 G C -0.862 174.019 174.900 -0.032 0.000 1.266 51 G CA -0.572 44.504 45.100 -0.040 0.000 0.970 51 G HN 0.398 nan 8.290 nan 0.000 0.481 52 M N 2.931 122.513 119.600 -0.029 0.000 2.146 52 M HA 0.217 4.697 4.480 -0.000 0.000 0.352 52 M C 0.446 176.726 176.300 -0.034 0.000 1.343 52 M CA -0.377 54.911 55.300 -0.020 0.000 1.115 52 M CB 1.232 33.819 32.600 -0.022 0.000 1.657 52 M HN 0.241 nan 8.290 nan 0.000 0.471 53 V N 2.761 122.660 119.914 -0.025 0.000 2.500 53 V HA 0.059 4.179 4.120 -0.000 0.000 0.243 53 V C 0.593 176.674 176.094 -0.022 0.000 1.039 53 V CA 1.272 63.554 62.300 -0.030 0.000 1.053 53 V CB 0.308 32.115 31.823 -0.026 0.000 0.695 53 V HN 0.960 nan 8.190 nan 0.000 0.463 54 S N -0.935 114.761 115.700 -0.007 0.000 2.565 54 S HA 0.566 5.036 4.470 -0.000 0.000 0.269 54 S C -0.831 173.784 174.600 0.024 0.000 1.153 54 S CA -0.999 57.200 58.200 -0.001 0.000 0.835 54 S CB 2.271 65.473 63.200 0.004 0.000 1.122 54 S HN 0.122 nan 8.310 nan 0.000 0.462 55 R N 0.379 120.892 120.500 0.022 0.000 2.774 55 R HA 0.298 4.638 4.340 -0.000 0.000 0.269 55 R C 0.786 177.166 176.300 0.133 0.000 1.068 55 R CA -0.015 56.138 56.100 0.087 0.000 1.180 55 R CB -0.118 30.205 30.300 0.037 0.000 1.077 55 R HN 1.006 nan 8.270 nan 0.000 0.513 56 c N 0.025 118.759 118.600 0.224 0.000 2.689 56 c HA 0.315 4.884 4.570 -0.000 0.000 0.409 56 c C 1.418 175.558 174.090 0.083 0.000 1.293 56 c CA -0.777 55.627 56.329 0.126 0.000 2.136 56 c CB -0.040 42.519 42.510 0.081 0.000 2.719 56 c HN 0.792 nan 8.230 nan 0.000 0.644 57 S N 2.611 118.340 115.700 0.048 0.000 2.647 57 S HA 0.444 4.914 4.470 -0.000 0.000 0.284 57 S C 1.010 175.623 174.600 0.022 0.000 1.134 57 S CA -0.783 57.437 58.200 0.032 0.000 1.027 57 S CB 0.454 63.668 63.200 0.023 0.000 1.180 57 S HN 0.836 nan 8.310 nan 0.000 0.521 58 R N 0.442 120.951 120.500 0.015 0.000 2.115 58 R HA -0.019 4.321 4.340 -0.000 0.000 0.230 58 R C 2.193 178.496 176.300 0.004 0.000 1.111 58 R CA 1.532 57.636 56.100 0.008 0.000 0.976 58 R CB -0.388 29.916 30.300 0.006 0.000 0.870 58 R HN 0.817 nan 8.270 nan 0.000 0.445 59 S N -1.059 114.645 115.700 0.006 0.000 2.564 59 S HA 0.129 4.599 4.470 -0.000 0.000 0.231 59 S C 0.625 175.228 174.600 0.005 0.000 1.067 59 S CA -0.518 57.684 58.200 0.004 0.000 0.908 59 S CB 0.478 63.681 63.200 0.004 0.000 0.809 59 S HN -0.046 nan 8.310 nan 0.000 0.491 60 Q N 1.837 121.642 119.800 0.009 0.000 2.215 60 Q HA 0.492 4.832 4.340 -0.000 0.000 0.256 60 Q C -0.718 175.292 176.000 0.017 0.000 0.972 60 Q CA -0.625 55.185 55.803 0.011 0.000 0.889 60 Q CB 0.633 29.380 28.738 0.014 0.000 1.281 60 Q HN 0.248 nan 8.270 nan 0.000 0.456 61 N N 0.042 118.754 118.700 0.019 0.000 2.379 61 N HA 0.165 4.905 4.740 -0.000 0.000 0.260 61 N C -0.719 174.824 175.510 0.055 0.000 1.254 61 N CA -0.043 53.026 53.050 0.032 0.000 0.958 61 N CB 0.680 39.186 38.487 0.032 0.000 1.208 61 N HN 0.347 nan 8.380 nan 0.000 0.532 62 T N 0.454 115.063 114.554 0.093 0.000 2.903 62 T HA 0.011 4.361 4.350 -0.000 0.000 0.299 62 T C 0.097 174.843 174.700 0.077 0.000 1.041 62 T CA 0.019 62.199 62.100 0.133 0.000 1.138 62 T CB -0.016 68.978 68.868 0.211 0.000 1.040 62 T HN 0.168 nan 8.240 nan 0.000 0.524 63 V N 4.184 124.133 119.914 0.059 0.000 2.372 63 V HA 0.180 4.300 4.120 -0.000 0.000 0.261 63 V C 0.440 176.548 176.094 0.023 0.000 1.055 63 V CA -0.668 61.650 62.300 0.031 0.000 0.930 63 V CB -0.259 31.574 31.823 0.017 0.000 1.031 63 V HN 1.052 nan 8.190 nan 0.000 0.479 64 c N 5.608 124.220 118.600 0.020 0.000 2.382 64 c HA 0.733 5.303 4.570 -0.000 0.000 0.327 64 c C 0.361 174.450 174.090 -0.001 0.000 1.250 64 c CA -0.934 55.402 56.329 0.012 0.000 1.707 64 c CB 1.116 43.640 42.510 0.023 0.000 2.272 64 c HN 0.943 nan 8.230 nan 0.000 0.506 65 R N 2.878 123.370 120.500 -0.014 0.000 2.534 65 R HA 0.483 4.823 4.340 -0.000 0.000 0.301 65 R C -2.898 173.391 176.300 -0.018 0.000 0.961 65 R CA -1.310 54.778 56.100 -0.020 0.000 0.871 65 R CB 1.339 31.617 30.300 -0.036 0.000 1.170 65 R HN 0.379 nan 8.270 nan 0.000 0.446 66 P HA -0.062 nan 4.420 nan 0.000 0.264 66 P C -0.510 176.791 177.300 0.001 0.000 1.183 66 P CA -0.148 62.954 63.100 0.004 0.000 0.763 66 P CB 0.346 32.052 31.700 0.010 0.000 0.807 67 c N 4.121 122.734 118.600 0.023 0.000 2.633 67 c HA 0.334 4.904 4.570 -0.000 0.000 0.415 67 c C 1.659 175.798 174.090 0.081 0.000 1.393 67 c CA 0.159 56.516 56.329 0.047 0.000 1.700 67 c CB -0.693 41.884 42.510 0.112 0.000 2.541 67 c HN 0.686 nan 8.230 nan 0.000 0.603 68 G N 4.098 112.943 108.800 0.074 0.000 2.580 68 G HA2 0.485 4.445 3.960 -0.000 0.000 0.278 68 G HA3 0.485 4.445 3.960 -0.000 0.000 0.278 68 G C -2.662 172.387 174.900 0.249 0.000 1.212 68 G CA -0.754 44.419 45.100 0.122 0.000 0.939 68 G HN 0.531 nan 8.290 nan 0.000 0.513 69 P HA 0.181 nan 4.420 nan 0.000 0.262 69 P C 0.874 178.303 177.300 0.214 0.000 1.182 69 P CA 1.575 64.775 63.100 0.167 0.000 0.761 69 P CB 0.828 32.600 31.700 0.120 0.000 0.795 70 G N 0.852 109.693 108.800 0.067 0.000 2.176 70 G HA2 -0.231 3.729 3.960 -0.000 0.000 0.253 70 G HA3 -0.231 3.729 3.960 -0.000 0.000 0.253 70 G C -0.190 174.474 174.900 -0.394 0.000 0.979 70 G CA -0.452 44.559 45.100 -0.148 0.000 0.641 70 G HN 0.418 nan 8.290 nan 0.000 0.530 71 F N -0.427 119.574 119.950 0.084 0.000 2.603 71 F HA 0.789 5.316 4.527 -0.000 0.000 0.317 71 F C 0.094 175.991 175.800 0.162 0.000 1.066 71 F CA -1.065 56.996 58.000 0.103 0.000 0.941 71 F CB 1.807 40.828 39.000 0.035 0.000 1.291 71 F HN 0.326 nan 8.300 nan 0.000 0.472 72 Y N -0.048 120.364 120.300 0.187 0.000 2.638 72 Y HA 0.699 5.249 4.550 -0.000 0.000 0.335 72 Y C -1.914 174.042 175.900 0.094 0.000 1.155 72 Y CA -1.212 56.947 58.100 0.098 0.000 1.046 72 Y CB 1.866 40.348 38.460 0.036 0.000 1.303 72 Y HN 0.532 nan 8.280 nan 0.000 0.460 73 N N 1.587 120.290 118.700 0.005 0.000 2.542 73 N HA 0.163 4.903 4.740 -0.000 0.000 0.288 73 N C -1.060 174.511 175.510 0.103 0.000 1.115 73 N CA -0.369 52.629 53.050 -0.087 0.000 0.924 73 N CB 1.479 39.926 38.487 -0.067 0.000 1.526 73 N HN 0.942 nan 8.380 nan 0.000 0.515 74 D N 1.035 121.528 120.400 0.155 0.000 2.350 74 D HA 0.037 4.677 4.640 -0.000 0.000 0.213 74 D C 0.854 177.205 176.300 0.086 0.000 1.031 74 D CA 0.385 54.484 54.000 0.165 0.000 0.861 74 D CB 0.273 41.203 40.800 0.216 0.000 0.926 74 D HN 0.210 nan 8.370 nan 0.000 0.520 75 V N -2.984 116.963 119.914 0.055 0.000 3.102 75 V HA 0.539 4.659 4.120 -0.000 0.000 0.312 75 V C 0.039 176.151 176.094 0.031 0.000 1.135 75 V CA -1.345 60.979 62.300 0.039 0.000 1.022 75 V CB 1.902 33.744 31.823 0.031 0.000 1.056 75 V HN -0.190 nan 8.190 nan 0.000 0.436 76 V N 3.112 123.046 119.914 0.034 0.000 2.599 76 V HA 0.539 4.658 4.120 -0.000 0.000 0.300 76 V C 0.668 176.780 176.094 0.029 0.000 1.034 76 V CA 1.313 63.636 62.300 0.038 0.000 1.115 76 V CB 0.236 32.087 31.823 0.047 0.000 0.934 76 V HN 1.443 nan 8.190 nan 0.000 0.485 77 S N 2.621 118.338 115.700 0.028 0.000 2.615 77 S HA 0.497 4.967 4.470 -0.000 0.000 0.269 77 S C -0.184 174.419 174.600 0.005 0.000 1.161 77 S CA -0.083 58.122 58.200 0.009 0.000 0.817 77 S CB 1.989 65.183 63.200 -0.010 0.000 1.131 77 S HN 1.000 nan 8.310 nan 0.000 0.467 78 S N -0.098 115.584 115.700 -0.031 0.000 2.581 78 S HA 0.467 4.937 4.470 -0.000 0.000 0.245 78 S C -0.281 174.279 174.600 -0.068 0.000 1.115 78 S CA -0.709 57.451 58.200 -0.067 0.000 1.093 78 S CB -0.573 62.534 63.200 -0.156 0.000 0.853 78 S HN 0.661 nan 8.310 nan 0.000 0.479 79 K N 1.714 122.085 120.400 -0.048 0.000 2.395 79 K HA 0.588 4.908 4.320 -0.000 0.000 0.247 79 K C -3.059 173.511 176.600 -0.050 0.000 0.973 79 K CA -2.447 53.810 56.287 -0.049 0.000 0.828 79 K CB 1.691 34.164 32.500 -0.044 0.000 1.272 79 K HN 0.076 nan 8.250 nan 0.000 0.439 80 P HA 0.100 nan 4.420 nan 0.000 0.272 80 P C -0.192 177.065 177.300 -0.071 0.000 1.240 80 P CA -0.468 62.592 63.100 -0.068 0.000 0.791 80 P CB 0.370 32.027 31.700 -0.072 0.000 0.978 81 c N 1.177 119.725 118.600 -0.086 0.000 2.679 81 c HA 0.097 4.667 4.570 -0.000 0.000 0.417 81 c C 1.200 175.300 174.090 0.017 0.000 1.302 81 c CA 0.076 56.367 56.329 -0.062 0.000 1.973 81 c CB -1.255 41.244 42.510 -0.019 0.000 2.715 81 c HN 0.453 nan 8.230 nan 0.000 0.628 82 K N 2.883 123.191 120.400 -0.154 0.000 2.118 82 K HA 0.381 4.701 4.320 -0.000 0.000 0.267 82 K C -2.545 174.094 176.600 0.065 0.000 0.991 82 K CA -0.984 55.219 56.287 -0.140 0.000 0.916 82 K CB 0.451 32.636 32.500 -0.526 0.000 1.041 82 K HN 0.394 nan 8.250 nan 0.000 0.455 83 P HA 0.133 nan 4.420 nan 0.000 0.279 83 P C -0.603 176.740 177.300 0.071 0.000 1.239 83 P CA -0.651 62.360 63.100 -0.149 0.000 0.789 83 P CB 0.577 32.195 31.700 -0.136 0.000 0.933 84 c N 2.116 120.679 118.600 -0.062 0.000 2.676 84 c HA 0.184 4.754 4.570 -0.000 0.000 0.416 84 c C 1.038 175.030 174.090 -0.165 0.000 1.299 84 c CA 0.329 56.608 56.329 -0.083 0.000 2.048 84 c CB -0.705 41.642 42.510 -0.272 0.000 2.713 84 c HN 0.523 nan 8.230 nan 0.000 0.624 85 T N 2.191 116.652 114.554 -0.156 0.000 2.856 85 T HA 0.208 4.558 4.350 -0.000 0.000 0.292 85 T C -0.562 173.997 174.700 -0.236 0.000 0.980 85 T CA 0.135 62.194 62.100 -0.069 0.000 1.091 85 T CB 0.353 69.261 68.868 0.067 0.000 0.936 85 T HN 0.647 nan 8.240 nan 0.000 0.503 86 W N 1.982 123.246 121.300 -0.060 0.000 2.391 86 W HA 0.431 5.091 4.660 -0.000 0.000 0.311 86 W C 0.032 176.531 176.519 -0.033 0.000 1.087 86 W CA -0.867 56.446 57.345 -0.054 0.000 1.209 86 W CB 0.520 29.937 29.460 -0.072 0.000 1.273 86 W HN 0.577 nan 8.180 nan 0.000 0.482 87 c N 3.256 121.965 118.600 0.181 0.000 2.644 87 c HA 0.055 4.625 4.570 -0.000 0.000 0.417 87 c C 0.956 175.125 174.090 0.131 0.000 1.304 87 c CA -0.658 55.742 56.329 0.118 0.000 2.035 87 c CB 0.058 42.610 42.510 0.069 0.000 2.673 87 c HN 0.541 nan 8.230 nan 0.000 0.602 88 N N 2.179 120.931 118.700 0.086 0.000 2.663 88 N HA 0.159 4.899 4.740 -0.000 0.000 0.250 88 N C 0.904 176.442 175.510 0.047 0.000 1.129 88 N CA -0.047 53.038 53.050 0.059 0.000 0.995 88 N CB 0.066 38.578 38.487 0.042 0.000 1.324 88 N HN 0.641 nan 8.380 nan 0.000 0.512 89 L N 1.365 122.619 121.223 0.052 0.000 2.042 89 L HA -0.173 4.167 4.340 -0.000 0.000 0.210 89 L C 2.341 179.228 176.870 0.028 0.000 1.076 89 L CA 0.936 55.801 54.840 0.042 0.000 0.749 89 L CB -0.273 41.814 42.059 0.048 0.000 0.893 89 L HN 0.381 nan 8.230 nan 0.000 0.432 90 R N 0.999 121.511 120.500 0.020 0.000 2.105 90 R HA -0.161 4.179 4.340 -0.000 0.000 0.239 90 R C 2.485 178.793 176.300 0.013 0.000 1.135 90 R CA 1.848 57.955 56.100 0.012 0.000 0.967 90 R CB -0.595 29.707 30.300 0.004 0.000 0.861 90 R HN 0.500 nan 8.270 nan 0.000 0.442 91 S N -1.919 113.790 115.700 0.015 0.000 2.515 91 S HA 0.117 4.587 4.470 -0.000 0.000 0.231 91 S C 1.369 175.979 174.600 0.017 0.000 0.987 91 S CA 0.640 58.849 58.200 0.015 0.000 0.936 91 S CB 0.124 63.334 63.200 0.016 0.000 0.766 91 S HN 0.606 nan 8.310 nan 0.000 0.528 92 G N 0.229 109.042 108.800 0.021 0.000 2.192 92 G HA2 -0.196 3.764 3.960 -0.000 0.000 0.193 92 G HA3 -0.196 3.764 3.960 -0.000 0.000 0.193 92 G C 0.028 174.942 174.900 0.024 0.000 0.999 92 G CA 0.038 45.151 45.100 0.022 0.000 0.659 92 G HN 0.762 nan 8.290 nan 0.000 0.503 93 S N 0.284 116.000 115.700 0.027 0.000 2.548 93 S HA 0.504 4.974 4.470 -0.000 0.000 0.277 93 S C 0.102 174.719 174.600 0.029 0.000 1.315 93 S CA 0.354 58.571 58.200 0.029 0.000 1.050 93 S CB 1.191 64.414 63.200 0.038 0.000 0.918 93 S HN 0.507 nan 8.310 nan 0.000 0.497 94 E N 3.356 123.570 120.200 0.022 0.000 2.187 94 E HA 0.307 4.657 4.350 -0.000 0.000 0.268 94 E C -0.599 176.006 176.600 0.009 0.000 0.896 94 E CA -0.842 55.569 56.400 0.018 0.000 0.766 94 E CB 0.953 30.662 29.700 0.015 0.000 1.142 94 E HN 0.640 nan 8.360 nan 0.000 0.408 95 R N 4.304 124.808 120.500 0.006 0.000 2.248 95 R HA 0.113 4.453 4.340 -0.000 0.000 0.337 95 R C 0.527 176.813 176.300 -0.023 0.000 1.085 95 R CA -0.253 55.837 56.100 -0.016 0.000 0.934 95 R CB 0.405 30.691 30.300 -0.024 0.000 1.034 95 R HN 0.428 nan 8.270 nan 0.000 0.465 96 K N 2.469 122.852 120.400 -0.029 0.000 2.262 96 K HA 0.040 4.360 4.320 -0.000 0.000 0.200 96 K C 0.029 176.607 176.600 -0.038 0.000 1.049 96 K CA 0.998 57.269 56.287 -0.026 0.000 0.979 96 K CB 0.440 32.926 32.500 -0.022 0.000 0.773 96 K HN 0.652 nan 8.250 nan 0.000 0.474 97 Q N 0.136 119.901 119.800 -0.057 0.000 2.377 97 Q HA 0.393 4.733 4.340 -0.000 0.000 0.279 97 Q C -0.904 175.035 176.000 -0.100 0.000 1.049 97 Q CA -0.561 55.200 55.803 -0.069 0.000 0.825 97 Q CB 2.460 31.156 28.738 -0.070 0.000 1.401 97 Q HN -0.026 nan 8.270 nan 0.000 0.404 98 L N 0.646 121.810 121.223 -0.098 0.000 2.439 98 L HA 0.227 4.567 4.340 -0.000 0.000 0.269 98 L C 0.317 177.097 176.870 -0.150 0.000 1.179 98 L CA -0.570 54.193 54.840 -0.129 0.000 0.828 98 L CB 0.577 42.578 42.059 -0.097 0.000 1.106 98 L HN 0.671 nan 8.230 nan 0.000 0.467 99 c N 2.524 121.004 118.600 -0.201 0.000 2.653 99 c HA 0.352 4.922 4.570 -0.000 0.000 0.421 99 c C 0.982 175.002 174.090 -0.116 0.000 1.334 99 c CA -0.224 55.980 56.329 -0.207 0.000 1.885 99 c CB -0.381 41.980 42.510 -0.249 0.000 2.645 99 c HN 0.907 nan 8.230 nan 0.000 0.601 100 T N 2.181 116.688 114.554 -0.079 0.000 2.883 100 T HA 0.616 4.966 4.350 -0.000 0.000 0.284 100 T C 0.938 175.678 174.700 0.065 0.000 1.041 100 T CA -0.082 62.013 62.100 -0.009 0.000 1.007 100 T CB 1.305 70.167 68.868 -0.010 0.000 1.220 100 T HN 0.931 nan 8.240 nan 0.000 0.552 101 A N 0.467 123.336 122.820 0.082 0.000 2.024 101 A HA 0.019 4.339 4.320 -0.000 0.000 0.220 101 A C 2.203 179.883 177.584 0.161 0.000 1.164 101 A CA 2.206 54.317 52.037 0.124 0.000 0.643 101 A CB -1.468 17.581 19.000 0.082 0.000 0.806 101 A HN 1.160 nan 8.150 nan 0.000 0.451 102 T N -3.178 111.452 114.554 0.127 0.000 3.044 102 T HA 0.328 4.678 4.350 -0.000 0.000 0.260 102 T C 0.309 175.102 174.700 0.154 0.000 1.019 102 T CA 0.224 62.406 62.100 0.136 0.000 0.921 102 T CB -0.115 68.797 68.868 0.074 0.000 1.053 102 T HN 0.714 nan 8.240 nan 0.000 0.533 103 Q N -0.065 119.778 119.800 0.071 0.000 2.435 103 Q HA 0.544 4.884 4.340 -0.000 0.000 0.282 103 Q C -2.040 173.641 176.000 -0.532 0.000 1.020 103 Q CA -1.028 54.698 55.803 -0.128 0.000 0.820 103 Q CB 1.232 29.914 28.738 -0.094 0.000 1.436 103 Q HN -0.027 nan 8.270 nan 0.000 0.395 104 D N 1.140 120.996 120.400 -0.906 0.000 2.358 104 D HA 0.185 4.825 4.640 -0.000 0.000 0.244 104 D C -0.388 175.644 176.300 -0.447 0.000 1.163 104 D CA 0.161 53.566 54.000 -0.992 0.000 0.945 104 D CB 1.231 41.524 40.800 -0.845 0.000 1.152 104 D HN 0.510 nan 8.370 nan 0.000 0.451 105 T N 0.739 115.072 114.554 -0.368 0.000 2.923 105 T HA 0.110 4.460 4.350 -0.000 0.000 0.309 105 T C 0.011 174.604 174.700 -0.179 0.000 1.059 105 T CA -0.153 61.795 62.100 -0.252 0.000 1.133 105 T CB 0.311 69.018 68.868 -0.268 0.000 1.053 105 T HN 0.097 nan 8.240 nan 0.000 0.530 106 V N 3.113 122.949 119.914 -0.130 0.000 2.347 106 V HA 0.299 4.419 4.120 -0.000 0.000 0.280 106 V C 0.165 176.224 176.094 -0.058 0.000 1.021 106 V CA -0.787 61.462 62.300 -0.085 0.000 0.847 106 V CB 1.007 32.788 31.823 -0.070 0.000 0.990 106 V HN 1.082 nan 8.190 nan 0.000 0.444 107 c N 6.378 124.956 118.600 -0.037 0.000 2.351 107 c HA 0.790 5.360 4.570 -0.000 0.000 0.326 107 c C 0.060 174.148 174.090 -0.005 0.000 1.272 107 c CA -0.941 55.380 56.329 -0.012 0.000 1.650 107 c CB 0.998 43.513 42.510 0.008 0.000 2.257 107 c HN 0.772 nan 8.230 nan 0.000 0.505 108 R N 1.489 121.989 120.500 0.001 0.000 2.621 108 R HA 0.417 4.756 4.340 -0.000 0.000 0.284 108 R C -1.264 175.041 176.300 0.010 0.000 0.998 108 R CA -0.400 55.702 56.100 0.003 0.000 0.895 108 R CB 1.474 31.773 30.300 -0.000 0.000 1.195 108 R HN 0.770 nan 8.270 nan 0.000 0.450 109 c N 2.700 121.307 118.600 0.010 0.000 2.593 109 c HA 0.335 4.905 4.570 -0.000 0.000 0.409 109 c C 1.204 175.304 174.090 0.017 0.000 1.304 109 c CA -0.428 55.909 56.329 0.013 0.000 2.007 109 c CB -0.080 42.435 42.510 0.009 0.000 2.614 109 c HN 0.535 nan 8.230 nan 0.000 0.585 110 R N 1.692 122.205 120.500 0.022 0.000 2.649 110 R HA 0.481 4.821 4.340 -0.000 0.000 0.270 110 R C 0.436 176.757 176.300 0.036 0.000 1.105 110 R CA -0.321 55.796 56.100 0.028 0.000 1.193 110 R CB 0.281 30.598 30.300 0.029 0.000 1.120 110 R HN 0.874 nan 8.270 nan 0.000 0.561 111 A N 0.531 123.379 122.820 0.046 0.000 2.565 111 A HA 0.328 4.648 4.320 -0.000 0.000 0.237 111 A C 1.241 178.869 177.584 0.073 0.000 1.053 111 A CA 0.867 52.944 52.037 0.067 0.000 0.755 111 A CB -0.602 18.442 19.000 0.074 0.000 0.980 111 A HN 0.903 nan 8.150 nan 0.000 0.506 112 G N 1.046 109.902 108.800 0.094 0.000 2.199 112 G HA2 -0.109 3.851 3.960 -0.000 0.000 0.254 112 G HA3 -0.109 3.851 3.960 -0.000 0.000 0.254 112 G C 0.541 175.478 174.900 0.063 0.000 0.982 112 G CA 1.170 46.330 45.100 0.100 0.000 0.632 112 G HN 2.453 nan 8.290 nan 0.000 0.529 113 T N -2.169 112.409 114.554 0.040 0.000 2.916 113 T HA 0.754 5.104 4.350 -0.000 0.000 0.292 113 T C -0.593 174.108 174.700 0.001 0.000 1.064 113 T CA 0.295 62.406 62.100 0.017 0.000 1.011 113 T CB 2.340 71.218 68.868 0.017 0.000 1.152 113 T HN 1.190 nan 8.240 nan 0.000 0.510 114 Q N -0.378 119.415 119.800 -0.011 0.000 2.456 114 Q HA 0.674 5.014 4.340 -0.000 0.000 0.283 114 Q C -3.155 172.836 176.000 -0.014 0.000 1.084 114 Q CA -2.636 53.155 55.803 -0.021 0.000 0.801 114 Q CB 1.678 30.392 28.738 -0.040 0.000 1.434 114 Q HN 0.322 nan 8.270 nan 0.000 0.419 115 P HA 0.075 nan 4.420 nan 0.000 0.267 115 P C -0.729 176.566 177.300 -0.009 0.000 1.205 115 P CA 0.134 63.230 63.100 -0.006 0.000 0.765 115 P CB 0.464 32.161 31.700 -0.005 0.000 0.828 116 L N 2.442 123.663 121.223 -0.002 0.000 2.454 116 L HA 0.282 4.622 4.340 -0.000 0.000 0.256 116 L C 0.636 177.508 176.870 0.003 0.000 1.136 116 L CA -0.750 54.088 54.840 -0.004 0.000 0.804 116 L CB 0.202 42.261 42.059 0.001 0.000 1.181 116 L HN 0.234 nan 8.230 nan 0.000 0.469 117 D N 0.677 121.078 120.400 0.001 0.000 2.450 117 D HA 0.261 4.901 4.640 -0.000 0.000 0.247 117 D C -0.209 176.104 176.300 0.022 0.000 1.162 117 D CA 0.517 54.521 54.000 0.006 0.000 0.879 117 D CB 0.978 41.780 40.800 0.002 0.000 1.163 117 D HN 0.392 nan 8.370 nan 0.000 0.472 118 S N 1.495 117.214 115.700 0.032 0.000 2.688 118 S HA 0.192 4.662 4.470 -0.000 0.000 0.275 118 S C 0.297 174.954 174.600 0.094 0.000 1.175 118 S CA -0.746 57.496 58.200 0.070 0.000 0.818 118 S CB 0.265 63.507 63.200 0.070 0.000 1.157 118 S HN 0.435 nan 8.310 nan 0.000 0.482 119 Y N 2.085 122.396 120.300 0.017 0.000 2.081 119 Y HA 0.194 4.744 4.550 -0.000 0.000 0.280 119 Y C 0.597 176.510 175.900 0.022 0.000 1.163 119 Y CA 1.880 59.994 58.100 0.023 0.000 1.135 119 Y CB 0.085 38.566 38.460 0.033 0.000 0.970 119 Y HN 0.497 nan 8.280 nan 0.000 0.498 120 K N 0.040 120.467 120.400 0.044 0.000 2.477 120 K HA 0.304 4.624 4.320 -0.000 0.000 0.255 120 K C -2.823 173.788 176.600 0.018 0.000 0.952 120 K CA -2.278 53.984 56.287 -0.041 0.000 0.826 120 K CB 2.178 34.667 32.500 -0.019 0.000 1.331 120 K HN -0.186 nan 8.250 nan 0.000 0.437 121 P HA 0.049 nan 4.420 nan 0.000 0.269 121 P C 0.366 177.671 177.300 0.007 0.000 1.252 121 P CA 0.612 63.712 63.100 -0.000 0.000 0.780 121 P CB 0.506 32.198 31.700 -0.013 0.000 0.829 122 G N 2.072 110.883 108.800 0.017 0.000 2.284 122 G HA2 -0.246 3.714 3.960 -0.000 0.000 0.201 122 G HA3 -0.246 3.714 3.960 -0.000 0.000 0.201 122 G C 0.772 175.692 174.900 0.034 0.000 0.998 122 G CA 0.062 45.173 45.100 0.018 0.000 0.651 122 G HN 0.331 nan 8.290 nan 0.000 0.489 123 V N 0.795 120.743 119.914 0.056 0.000 2.323 123 V HA 0.122 4.242 4.120 -0.000 0.000 0.244 123 V C 0.917 177.050 176.094 0.065 0.000 1.041 123 V CA 2.035 64.382 62.300 0.079 0.000 1.025 123 V CB -0.108 31.798 31.823 0.138 0.000 0.656 123 V HN 0.411 nan 8.190 nan 0.000 0.451 124 D N -1.238 119.196 120.400 0.057 0.000 2.375 124 D HA 0.482 5.122 4.640 -0.000 0.000 0.247 124 D C -0.994 175.321 176.300 0.026 0.000 1.061 124 D CA -0.019 54.005 54.000 0.040 0.000 0.834 124 D CB 2.001 42.827 40.800 0.042 0.000 1.247 124 D HN 0.235 nan 8.370 nan 0.000 0.489 125 c N 1.193 119.804 118.600 0.018 0.000 2.971 125 c HA 0.967 5.537 4.570 -0.000 0.000 0.310 125 c C -0.142 173.950 174.090 0.004 0.000 1.285 125 c CA -0.612 55.723 56.329 0.010 0.000 1.593 125 c CB 1.442 43.959 42.510 0.013 0.000 2.076 125 c HN 0.710 nan 8.230 nan 0.000 0.472 126 A N 1.921 124.739 122.820 -0.004 0.000 2.515 126 A HA 0.930 5.250 4.320 -0.000 0.000 0.298 126 A C -3.021 174.556 177.584 -0.012 0.000 1.059 126 A CA -1.178 50.853 52.037 -0.011 0.000 0.698 126 A CB 1.132 20.119 19.000 -0.021 0.000 1.289 126 A HN 0.643 nan 8.150 nan 0.000 0.404 127 P HA 0.217 nan 4.420 nan 0.000 0.269 127 P C -0.207 177.080 177.300 -0.022 0.000 1.215 127 P CA -0.146 62.953 63.100 -0.002 0.000 0.780 127 P CB 0.315 32.017 31.700 0.005 0.000 0.898 128 c N 3.807 122.404 118.600 -0.005 0.000 2.648 128 c HA 0.163 4.733 4.570 -0.000 0.000 0.419 128 c C -1.480 172.568 174.090 -0.071 0.000 1.352 128 c CA -0.537 55.774 56.329 -0.030 0.000 1.816 128 c CB -1.214 41.327 42.510 0.053 0.000 2.598 128 c HN 0.545 nan 8.230 nan 0.000 0.598 129 P HA 0.123 nan 4.420 nan 0.000 0.270 129 P C -2.461 174.761 177.300 -0.130 0.000 1.221 129 P CA -0.663 62.307 63.100 -0.216 0.000 0.788 129 P CB -0.424 31.011 31.700 -0.442 0.000 0.904 130 P HA 0.020 nan 4.420 nan 0.000 0.265 130 P C 0.847 177.987 177.300 -0.266 0.000 1.187 130 P CA 1.374 64.390 63.100 -0.139 0.000 0.766 130 P CB -0.075 31.567 31.700 -0.097 0.000 0.820 131 G N 0.666 109.004 108.800 -0.772 0.000 2.179 131 G HA2 -0.238 3.722 3.960 -0.000 0.000 0.257 131 G HA3 -0.238 3.722 3.960 -0.000 0.000 0.257 131 G C -0.115 173.826 174.900 -1.599 0.000 1.010 131 G CA 0.150 44.202 45.100 -1.746 0.000 0.736 131 G HN 0.670 nan 8.290 nan 0.000 0.513 132 H N -1.080 117.465 119.070 -0.876 0.000 2.679 132 H HA 0.736 5.292 4.556 -0.000 0.000 0.367 132 H C -0.004 175.420 175.328 0.160 0.000 1.162 132 H CA -0.493 55.370 56.048 -0.309 0.000 1.181 132 H CB 1.391 31.045 29.762 -0.180 0.000 1.693 132 H HN 0.470 nan 8.280 nan 0.000 0.538 133 F N -0.661 119.453 119.950 0.273 0.000 2.588 133 F HA 0.774 5.301 4.527 -0.000 0.000 0.314 133 F C -0.762 175.146 175.800 0.180 0.000 1.069 133 F CA -0.892 57.290 58.000 0.304 0.000 0.931 133 F CB 1.922 41.140 39.000 0.363 0.000 1.260 133 F HN 0.425 nan 8.300 nan 0.000 0.465 134 S N 2.380 118.114 115.700 0.056 0.000 2.572 134 S HA 0.519 4.989 4.470 -0.000 0.000 0.274 134 S C -2.533 172.141 174.600 0.123 0.000 1.150 134 S CA -1.285 56.868 58.200 -0.079 0.000 0.944 134 S CB 1.950 65.105 63.200 -0.075 0.000 1.071 134 S HN 0.551 nan 8.310 nan 0.000 0.479 135 P HA 0.262 nan 4.420 nan 0.000 0.245 135 P C 0.923 178.269 177.300 0.077 0.000 1.212 135 P CA 1.066 64.252 63.100 0.143 0.000 0.774 135 P CB -0.435 31.360 31.700 0.160 0.000 0.999 136 G N 0.863 109.691 108.800 0.047 0.000 2.587 136 G HA2 -0.197 3.763 3.960 -0.000 0.000 0.212 136 G HA3 -0.197 3.763 3.960 -0.000 0.000 0.212 136 G C -0.676 174.236 174.900 0.020 0.000 1.327 136 G CA -0.044 45.075 45.100 0.031 0.000 0.898 136 G HN 0.223 nan 8.290 nan 0.000 0.551 137 D N -0.538 119.871 120.400 0.016 0.000 2.689 137 D HA -0.147 4.493 4.640 -0.000 0.000 0.237 137 D C 1.046 177.348 176.300 0.003 0.000 1.148 137 D CA 2.238 56.244 54.000 0.009 0.000 0.656 137 D CB -1.011 39.795 40.800 0.011 0.000 1.050 137 D HN 1.410 nan 8.370 nan 0.000 0.426 138 N N -1.302 117.398 118.700 0.000 0.000 2.909 138 N HA -0.227 4.513 4.740 -0.000 0.000 0.242 138 N C -0.461 175.041 175.510 -0.014 0.000 0.975 138 N CA 1.330 54.376 53.050 -0.006 0.000 0.921 138 N CB -1.040 37.444 38.487 -0.006 0.000 1.112 138 N HN 0.676 nan 8.380 nan 0.000 0.581 139 Q N 0.208 119.998 119.800 -0.017 0.000 2.364 139 Q HA 0.505 4.845 4.340 -0.000 0.000 0.267 139 Q C 0.522 176.489 176.000 -0.056 0.000 0.999 139 Q CA 0.428 56.211 55.803 -0.034 0.000 0.886 139 Q CB 0.681 29.399 28.738 -0.033 0.000 1.243 139 Q HN 0.388 nan 8.270 nan 0.000 0.415 140 A N 1.811 124.592 122.820 -0.065 0.000 2.386 140 A HA 0.160 4.480 4.320 -0.000 0.000 0.248 140 A C -0.167 177.339 177.584 -0.129 0.000 1.082 140 A CA -0.649 51.343 52.037 -0.075 0.000 0.789 140 A CB 0.358 19.324 19.000 -0.057 0.000 1.025 140 A HN 0.890 nan 8.150 nan 0.000 0.490 141 c N 2.159 120.693 118.600 -0.111 0.000 2.676 141 c HA 0.454 5.024 4.570 -0.000 0.000 0.416 141 c C 0.567 174.600 174.090 -0.095 0.000 1.299 141 c CA -0.381 55.870 56.329 -0.131 0.000 2.048 141 c CB -0.452 42.028 42.510 -0.049 0.000 2.713 141 c HN 0.746 nan 8.230 nan 0.000 0.624 142 K N 2.069 122.343 120.400 -0.210 0.000 2.477 142 K HA 0.494 4.814 4.320 -0.000 0.000 0.255 142 K C -2.897 173.644 176.600 -0.099 0.000 0.952 142 K CA -1.900 54.325 56.287 -0.104 0.000 0.826 142 K CB 1.391 33.773 32.500 -0.195 0.000 1.331 142 K HN 0.198 nan 8.250 nan 0.000 0.437 143 P HA 0.052 nan 4.420 nan 0.000 0.269 143 P C -0.386 176.954 177.300 0.068 0.000 1.209 143 P CA -0.189 62.618 63.100 -0.488 0.000 0.776 143 P CB 0.306 31.819 31.700 -0.312 0.000 0.876 144 W N 1.338 122.605 121.300 -0.055 0.000 2.193 144 W HA 0.068 4.728 4.660 -0.000 0.000 0.338 144 W C 0.520 177.027 176.519 -0.020 0.000 1.310 144 W CA -0.016 57.334 57.345 0.009 0.000 1.243 144 W CB -0.982 28.467 29.460 -0.020 0.000 1.165 144 W HN 0.190 nan 8.180 nan 0.000 0.566 145 T N 3.941 118.608 114.554 0.190 0.000 2.817 145 T HA -0.080 4.270 4.350 -0.000 0.000 0.295 145 T C 0.460 175.212 174.700 0.086 0.000 0.958 145 T CA -0.239 61.916 62.100 0.092 0.000 1.157 145 T CB -0.039 68.846 68.868 0.027 0.000 0.898 145 T HN 0.148 nan 8.240 nan 0.000 0.536 146 N N 2.543 121.290 118.700 0.079 0.000 2.415 146 N HA 0.066 4.806 4.740 -0.000 0.000 0.250 146 N C 0.902 176.426 175.510 0.024 0.000 1.127 146 N CA -0.477 52.611 53.050 0.064 0.000 0.945 146 N CB 0.107 38.630 38.487 0.060 0.000 1.196 146 N HN 0.601 nan 8.380 nan 0.000 0.499 147 c N 1.574 120.178 118.600 0.007 0.000 2.425 147 c HA -0.088 4.482 4.570 -0.000 0.000 0.277 147 c C 2.448 176.522 174.090 -0.027 0.000 1.280 147 c CA 0.748 57.069 56.329 -0.013 0.000 1.744 147 c CB -0.862 41.637 42.510 -0.018 0.000 1.989 147 c HN 0.702 nan 8.230 nan 0.000 0.491 148 T N 1.368 115.911 114.554 -0.019 0.000 2.720 148 T HA -0.188 4.162 4.350 -0.000 0.000 0.268 148 T C 1.709 176.390 174.700 -0.031 0.000 1.037 148 T CA 1.382 63.460 62.100 -0.036 0.000 1.144 148 T CB -0.424 68.437 68.868 -0.011 0.000 0.864 148 T HN 0.393 nan 8.240 nan 0.000 0.444 149 L N 1.181 122.398 121.223 -0.010 0.000 2.127 149 L HA 0.046 4.386 4.340 -0.000 0.000 0.211 149 L C 2.165 179.027 176.870 -0.014 0.000 1.089 149 L CA 1.552 56.388 54.840 -0.006 0.000 0.757 149 L CB -0.574 41.489 42.059 0.008 0.000 0.899 149 L HN 0.238 nan 8.230 nan 0.000 0.434 150 A N -1.259 121.550 122.820 -0.018 0.000 2.370 150 A HA 0.471 4.791 4.320 -0.000 0.000 0.238 150 A C 1.418 178.980 177.584 -0.037 0.000 1.289 150 A CA 0.358 52.382 52.037 -0.021 0.000 0.885 150 A CB -1.046 17.945 19.000 -0.014 0.000 0.961 150 A HN 0.703 nan 8.150 nan 0.000 0.499 151 G N -0.079 108.688 108.800 -0.055 0.000 2.246 151 G HA2 -0.249 3.711 3.960 -0.000 0.000 0.273 151 G HA3 -0.249 3.711 3.960 -0.000 0.000 0.273 151 G C -0.050 174.779 174.900 -0.117 0.000 1.055 151 G CA 0.786 45.836 45.100 -0.083 0.000 0.851 151 G HN 0.618 nan 8.290 nan 0.000 0.500 152 K N -0.599 119.724 120.400 -0.129 0.000 2.443 152 K HA 0.556 4.876 4.320 -0.000 0.000 0.251 152 K C -0.204 176.288 176.600 -0.178 0.000 0.972 152 K CA -1.127 55.083 56.287 -0.129 0.000 0.833 152 K CB 1.495 33.964 32.500 -0.051 0.000 1.317 152 K HN 0.245 nan 8.250 nan 0.000 0.441 153 H N 0.457 119.516 119.070 -0.017 0.000 2.505 153 H HA 0.174 4.730 4.556 -0.000 0.000 0.355 153 H C -0.311 174.997 175.328 -0.032 0.000 1.179 153 H CA 0.083 56.118 56.048 -0.022 0.000 1.343 153 H CB 1.416 31.165 29.762 -0.021 0.000 1.501 153 H HN 0.417 nan 8.280 nan 0.000 0.569 154 T N 3.546 118.167 114.554 0.111 0.000 2.727 154 T HA 0.074 4.424 4.350 -0.000 0.000 0.298 154 T C 1.553 176.250 174.700 -0.004 0.000 0.942 154 T CA -0.436 61.675 62.100 0.017 0.000 0.997 154 T CB 0.781 69.639 68.868 -0.016 0.000 0.917 154 T HN 0.279 nan 8.240 nan 0.000 0.487 155 L N 2.706 123.915 121.223 -0.023 0.000 2.007 155 L HA 0.108 4.448 4.340 -0.000 0.000 0.205 155 L C 0.995 177.828 176.870 -0.063 0.000 1.073 155 L CA 1.688 56.505 54.840 -0.038 0.000 0.744 155 L CB 0.087 42.124 42.059 -0.037 0.000 0.898 155 L HN 0.542 nan 8.230 nan 0.000 0.435 156 Q N 0.385 120.132 119.800 -0.087 0.000 2.322 156 Q HA 0.371 4.711 4.340 -0.000 0.000 0.265 156 Q C -2.293 173.609 176.000 -0.163 0.000 0.985 156 Q CA -2.305 53.428 55.803 -0.116 0.000 0.849 156 Q CB 1.183 29.847 28.738 -0.123 0.000 1.274 156 Q HN 0.062 nan 8.270 nan 0.000 0.449 157 P HA 0.023 nan 4.420 nan 0.000 0.268 157 P C -0.726 176.346 177.300 -0.380 0.000 1.205 157 P CA 0.099 63.050 63.100 -0.249 0.000 0.771 157 P CB 0.534 32.116 31.700 -0.196 0.000 0.858 158 A N 2.688 125.133 122.820 -0.625 0.000 2.407 158 A HA 0.500 4.820 4.320 -0.000 0.000 0.248 158 A C 0.646 177.727 177.584 -0.838 0.000 1.082 158 A CA 0.302 51.764 52.037 -0.959 0.000 0.785 158 A CB -0.284 17.632 19.000 -1.808 0.000 1.020 158 A HN 0.619 nan 8.150 nan 0.000 0.489 159 S N 0.244 115.654 115.700 -0.483 0.000 2.841 159 S HA 0.427 4.897 4.470 -0.000 0.000 0.318 159 S C 0.689 175.431 174.600 0.237 0.000 1.127 159 S CA -0.127 58.011 58.200 -0.104 0.000 0.883 159 S CB 0.799 63.967 63.200 -0.054 0.000 1.271 159 S HN 0.864 nan 8.310 nan 0.000 0.567 160 N N 0.752 119.626 118.700 0.290 0.000 2.396 160 N HA -0.077 4.663 4.740 -0.000 0.000 0.180 160 N C 1.293 177.004 175.510 0.336 0.000 1.028 160 N CA 1.501 54.765 53.050 0.358 0.000 0.893 160 N CB -0.495 38.134 38.487 0.237 0.000 0.967 160 N HN 0.644 nan 8.380 nan 0.000 0.440 161 S N -2.129 113.721 115.700 0.251 0.000 2.512 161 S HA 0.268 4.738 4.470 -0.000 0.000 0.216 161 S C 0.343 175.119 174.600 0.294 0.000 1.006 161 S CA -0.071 58.273 58.200 0.241 0.000 0.915 161 S CB -0.279 63.001 63.200 0.133 0.000 0.824 161 S HN 0.413 nan 8.310 nan 0.000 0.497 162 S N 0.114 115.903 115.700 0.149 0.000 2.570 162 S HA 0.599 5.069 4.470 -0.000 0.000 0.270 162 S C -1.635 172.542 174.600 -0.704 0.000 1.149 162 S CA -0.808 57.273 58.200 -0.198 0.000 0.837 162 S CB 1.408 64.519 63.200 -0.148 0.000 1.124 162 S HN 0.060 nan 8.310 nan 0.000 0.465 163 D N 0.758 120.447 120.400 -1.187 0.000 2.354 163 D HA 0.630 5.270 4.640 -0.000 0.000 0.247 163 D C 0.410 176.380 176.300 -0.551 0.000 1.138 163 D CA -0.063 53.333 54.000 -1.007 0.000 0.958 163 D CB 1.483 41.722 40.800 -0.936 0.000 1.144 163 D HN 0.917 nan 8.370 nan 0.000 0.458 164 A N 2.030 124.576 122.820 -0.457 0.000 2.445 164 A HA 0.378 4.698 4.320 -0.000 0.000 0.242 164 A C 0.187 177.646 177.584 -0.207 0.000 1.075 164 A CA -0.044 51.805 52.037 -0.314 0.000 0.777 164 A CB 0.026 18.868 19.000 -0.264 0.000 1.013 164 A HN 0.559 nan 8.150 nan 0.000 0.493 165 I N 1.473 121.948 120.570 -0.157 0.000 2.377 165 I HA 0.279 4.449 4.170 -0.000 0.000 0.293 165 I C -0.206 175.869 176.117 -0.070 0.000 0.987 165 I CA -0.464 60.774 61.300 -0.103 0.000 1.185 165 I CB 1.366 39.312 38.000 -0.090 0.000 1.341 165 I HN 0.631 nan 8.210 nan 0.000 0.455 166 c N 4.096 122.667 118.600 -0.047 0.000 2.423 166 c HA 0.695 5.265 4.570 -0.000 0.000 0.378 166 c C 0.142 174.226 174.090 -0.010 0.000 1.244 166 c CA -0.522 55.793 56.329 -0.023 0.000 1.978 166 c CB 1.447 43.944 42.510 -0.021 0.000 2.252 166 c HN 0.789 nan 8.230 nan 0.000 0.526 167 E N -0.126 120.080 120.200 0.010 0.000 2.412 167 E HA 0.354 4.704 4.350 -0.000 0.000 0.279 167 E C -1.611 175.004 176.600 0.023 0.000 0.984 167 E CA -0.437 55.971 56.400 0.014 0.000 0.788 167 E CB 1.640 31.351 29.700 0.018 0.000 1.277 167 E HN 0.698 nan 8.360 nan 0.000 0.455 168 D N 0.000 120.409 120.400 0.016 0.000 6.856 168 D HA 0.000 4.640 4.640 -0.000 0.000 0.175 168 D CA 0.000 54.008 54.000 0.013 0.000 0.868 168 D CB 0.000 40.803 40.800 0.005 0.000 0.688 168 D HN 0.000 nan 8.370 nan 0.000 0.683