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 3erb_1_A DATA FIRST_RESID 3 DATA SEQUENCE ScPQNVNISG GTFTLSHGWA PGSLLTYScP QGLYPSPASR LcKSSGQWQT DATA SEQUENCE PXXXXXXXKA VcKPVRcPAP VSFENGIYTP RLGSYPVGGN VSFEcEDGFI DATA SEQUENCE LRGSPVRQcR PNGMWDGETA VcDNGAGHcP NPGISLGAVR TGFRFGHGDK DATA SEQUENCE VRYRcSSNLV LTGSSEREcQ GNGVWSGTEP IcRQPYSYDF PEDVA 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 3 S HA 0.000 nan 4.470 nan 0.000 0.327 3 S C 0.000 174.535 174.600 -0.109 0.000 1.055 3 S CA 0.000 58.169 58.200 -0.051 0.000 1.107 3 S CB 0.000 63.195 63.200 -0.009 0.000 0.593 4 c N 5.518 124.016 118.600 -0.170 0.000 2.536 4 c HA 0.605 5.176 4.570 0.002 0.000 0.396 4 c C -1.843 172.222 174.090 -0.041 0.000 1.279 4 c CA -1.022 55.098 56.329 -0.349 0.000 2.148 4 c CB 0.259 42.054 42.510 -1.192 0.000 2.584 4 c HN 0.610 nan 8.230 nan 0.000 0.579 5 P HA 0.136 nan 4.420 nan 0.000 0.274 5 P C -0.481 176.908 177.300 0.149 0.000 1.237 5 P CA 0.139 63.272 63.100 0.055 0.000 0.793 5 P CB 0.600 32.352 31.700 0.086 0.000 0.977 6 Q N 0.442 120.122 119.800 -0.200 0.000 2.320 6 Q HA 0.018 4.359 4.340 0.002 0.000 0.201 6 Q C 0.584 176.600 176.000 0.027 0.000 0.910 6 Q CA 0.049 55.662 55.803 -0.317 0.000 0.946 6 Q CB -0.207 28.143 28.738 -0.646 0.000 1.062 6 Q HN 0.498 nan 8.270 nan 0.000 0.503 7 N N 0.764 119.499 118.700 0.058 0.000 3.254 7 N HA -0.010 4.731 4.740 0.002 0.000 0.308 7 N C 0.375 175.914 175.510 0.048 0.000 1.281 7 N CA 0.166 53.252 53.050 0.061 0.000 1.212 7 N CB 0.454 38.969 38.487 0.046 0.000 1.478 7 N HN 0.064 nan 8.380 nan 0.000 0.548 8 V N -3.404 116.531 119.914 0.036 0.000 3.199 8 V HA 0.340 4.461 4.120 0.002 0.000 0.331 8 V C -0.056 176.027 176.094 -0.018 0.000 1.446 8 V CA -1.016 61.213 62.300 -0.117 0.000 1.120 8 V CB -0.653 30.880 31.823 -0.483 0.000 1.051 8 V HN 0.015 nan 8.190 nan 0.000 0.495 9 N N 2.018 120.824 118.700 0.177 0.000 2.441 9 N HA 0.370 5.111 4.740 0.002 0.000 0.251 9 N C -0.577 175.024 175.510 0.151 0.000 1.242 9 N CA 0.223 53.461 53.050 0.313 0.000 0.898 9 N CB 1.628 40.252 38.487 0.228 0.000 1.100 9 N HN 0.690 nan 8.380 nan 0.000 0.443 10 I N 0.261 120.927 120.570 0.160 0.000 2.404 10 I HA 0.192 4.363 4.170 0.002 0.000 0.293 10 I C -0.383 175.704 176.117 -0.050 0.000 0.992 10 I CA -0.595 60.645 61.300 -0.101 0.000 1.149 10 I CB 0.873 38.670 38.000 -0.338 0.000 1.315 10 I HN 0.300 nan 8.210 nan 0.000 0.446 11 S N 5.678 121.321 115.700 -0.097 0.000 2.481 11 S HA 0.352 4.823 4.470 0.002 0.000 0.282 11 S C 0.953 175.507 174.600 -0.076 0.000 1.243 11 S CA 0.427 58.585 58.200 -0.070 0.000 1.078 11 S CB 0.664 63.815 63.200 -0.082 0.000 0.916 11 S HN 1.154 nan 8.310 nan 0.000 0.495 12 G N 2.267 111.040 108.800 -0.045 0.000 2.176 12 G HA2 -0.119 3.842 3.960 0.002 0.000 0.253 12 G HA3 -0.119 3.842 3.960 0.002 0.000 0.253 12 G C 0.286 175.169 174.900 -0.028 0.000 0.979 12 G CA -0.062 45.011 45.100 -0.044 0.000 0.641 12 G HN 1.153 nan 8.290 nan 0.000 0.530 13 G N -1.615 107.180 108.800 -0.007 0.000 3.021 13 G HA2 0.975 4.936 3.960 0.002 0.000 0.290 13 G HA3 0.975 4.936 3.960 0.002 0.000 0.290 13 G C -0.267 174.682 174.900 0.081 0.000 1.291 13 G CA 0.823 45.941 45.100 0.030 0.000 0.834 13 G HN 1.496 nan 8.290 nan 0.000 0.564 14 T N -2.499 112.132 114.554 0.129 0.000 2.838 14 T HA 0.801 5.152 4.350 0.002 0.000 0.292 14 T C -1.020 173.834 174.700 0.257 0.000 1.113 14 T CA -0.705 61.453 62.100 0.095 0.000 1.008 14 T CB 1.910 70.764 68.868 -0.023 0.000 1.259 14 T HN 1.494 nan 8.240 nan 0.000 0.520 15 F N -1.332 118.653 119.950 0.057 0.000 2.662 15 F HA 0.837 5.365 4.527 0.001 0.000 0.312 15 F C -0.565 175.174 175.800 -0.102 0.000 1.113 15 F CA -0.978 56.988 58.000 -0.056 0.000 0.951 15 F CB 1.342 40.195 39.000 -0.246 0.000 1.344 15 F HN 0.919 nan 8.300 nan 0.000 0.462 16 T N 0.191 114.790 114.554 0.075 0.000 2.912 16 T HA 0.802 5.153 4.350 0.002 0.000 0.288 16 T C -1.086 173.635 174.700 0.035 0.000 1.030 16 T CA -0.829 61.265 62.100 -0.011 0.000 1.020 16 T CB 1.773 70.618 68.868 -0.039 0.000 1.056 16 T HN 0.810 nan 8.240 nan 0.000 0.480 17 L N 2.526 123.723 121.223 -0.043 0.000 2.329 17 L HA 0.428 4.769 4.340 0.002 0.000 0.279 17 L C 1.682 178.506 176.870 -0.077 0.000 1.014 17 L CA -0.906 53.886 54.840 -0.080 0.000 0.814 17 L CB 2.160 44.079 42.059 -0.233 0.000 1.257 17 L HN 1.023 nan 8.230 nan 0.000 0.424 18 S N 0.739 116.431 115.700 -0.014 0.000 2.371 18 S HA -0.108 4.363 4.470 0.002 0.000 0.224 18 S C 0.754 175.194 174.600 -0.267 0.000 1.029 18 S CA 0.802 58.971 58.200 -0.051 0.000 0.978 18 S CB -0.179 63.108 63.200 0.145 0.000 0.833 18 S HN 0.762 nan 8.310 nan 0.000 0.466 19 H N 0.977 120.021 119.070 -0.044 0.000 2.716 19 H HA 0.549 5.106 4.556 0.002 0.000 0.230 19 H C 1.123 176.408 175.328 -0.071 0.000 1.401 19 H CA -0.139 55.884 56.048 -0.042 0.000 1.168 19 H CB 0.476 30.224 29.762 -0.022 0.000 1.935 19 H HN 0.548 nan 8.280 nan 0.000 0.538 20 G N 0.553 109.301 108.800 -0.087 0.000 2.634 20 G HA2 -0.370 3.591 3.960 0.002 0.000 0.309 20 G HA3 -0.370 3.591 3.960 0.002 0.000 0.309 20 G C 0.546 175.240 174.900 -0.344 0.000 1.265 20 G CA 0.640 45.588 45.100 -0.253 0.000 0.998 20 G HN 0.584 nan 8.290 nan 0.000 0.551 21 W N 2.098 123.467 121.300 0.115 0.000 3.239 21 W HA 0.706 5.366 4.660 0.002 0.000 0.368 21 W C 1.258 177.731 176.519 -0.077 0.000 1.154 21 W CA -0.054 57.324 57.345 0.056 0.000 1.860 21 W CB 0.003 29.506 29.460 0.070 0.000 1.094 21 W HN 0.742 nan 8.180 nan 0.000 0.643 22 A N 1.277 124.150 122.820 0.088 0.000 2.322 22 A HA 0.502 4.823 4.320 0.002 0.000 0.269 22 A C -2.264 175.273 177.584 -0.079 0.000 1.094 22 A CA -1.483 50.563 52.037 0.015 0.000 0.807 22 A CB -0.094 18.928 19.000 0.036 0.000 1.047 22 A HN -0.157 nan 8.150 nan 0.000 0.487 23 P HA 0.195 nan 4.420 nan 0.000 0.261 23 P C 1.054 178.285 177.300 -0.115 0.000 1.173 23 P CA 2.157 65.182 63.100 -0.125 0.000 0.760 23 P CB 0.538 32.181 31.700 -0.096 0.000 0.783 24 G N 1.799 110.530 108.800 -0.114 0.000 2.234 24 G HA2 -0.261 3.700 3.960 0.002 0.000 0.235 24 G HA3 -0.261 3.700 3.960 0.002 0.000 0.235 24 G C 0.558 175.399 174.900 -0.098 0.000 0.997 24 G CA 0.164 45.189 45.100 -0.125 0.000 0.623 24 G HN 0.748 nan 8.290 nan 0.000 0.514 25 S N 0.414 116.091 115.700 -0.039 0.000 2.516 25 S HA 0.503 4.973 4.470 0.002 0.000 0.282 25 S C 0.177 174.886 174.600 0.182 0.000 1.286 25 S CA -0.202 58.060 58.200 0.103 0.000 1.066 25 S CB 0.709 63.970 63.200 0.102 0.000 0.884 25 S HN 1.115 nan 8.310 nan 0.000 0.491 26 L N 6.694 128.029 121.223 0.186 0.000 2.264 26 L HA 0.570 4.911 4.340 0.002 0.000 0.289 26 L C -0.619 176.303 176.870 0.087 0.000 1.044 26 L CA -0.213 54.719 54.840 0.154 0.000 0.807 26 L CB 1.111 43.230 42.059 0.100 0.000 1.192 26 L HN 0.744 nan 8.230 nan 0.000 0.425 27 L N 4.989 126.213 121.223 0.001 0.000 2.276 27 L HA 0.538 4.878 4.340 0.002 0.000 0.286 27 L C -0.616 176.076 176.870 -0.296 0.000 1.061 27 L CA -0.006 54.663 54.840 -0.285 0.000 0.807 27 L CB 1.101 42.663 42.059 -0.828 0.000 1.177 27 L HN 0.691 nan 8.230 nan 0.000 0.429 28 T N 4.059 118.485 114.554 -0.214 0.000 2.791 28 T HA 0.386 4.736 4.350 0.002 0.000 0.288 28 T C -0.742 173.904 174.700 -0.090 0.000 0.999 28 T CA -0.142 61.885 62.100 -0.122 0.000 0.952 28 T CB 0.426 69.288 68.868 -0.010 0.000 0.938 28 T HN 0.323 nan 8.240 nan 0.000 0.444 29 Y N 1.359 121.693 120.300 0.057 0.000 2.304 29 Y HA 0.478 5.029 4.550 0.002 0.000 0.327 29 Y C 1.102 177.056 175.900 0.091 0.000 1.209 29 Y CA -0.299 57.853 58.100 0.087 0.000 1.299 29 Y CB 1.122 39.608 38.460 0.042 0.000 1.249 29 Y HN 0.495 nan 8.280 nan 0.000 0.519 30 S N 1.286 117.157 115.700 0.284 0.000 2.536 30 S HA 0.640 5.111 4.470 0.002 0.000 0.287 30 S C -1.292 173.384 174.600 0.127 0.000 1.101 30 S CA -0.677 57.628 58.200 0.174 0.000 0.950 30 S CB 1.262 64.528 63.200 0.110 0.000 1.056 30 S HN 0.660 nan 8.310 nan 0.000 0.481 31 c N 2.521 121.177 118.600 0.094 0.000 2.779 31 c HA 0.703 5.274 4.570 0.002 0.000 0.314 31 c C -2.266 171.833 174.090 0.013 0.000 1.231 31 c CA -1.486 54.866 56.329 0.038 0.000 1.652 31 c CB 0.987 43.508 42.510 0.018 0.000 2.198 31 c HN 0.650 nan 8.230 nan 0.000 0.483 32 P HA 0.096 nan 4.420 nan 0.000 0.271 32 P C -0.629 176.648 177.300 -0.039 0.000 1.233 32 P CA -0.100 62.984 63.100 -0.026 0.000 0.789 32 P CB 0.306 31.988 31.700 -0.030 0.000 0.951 33 Q N 0.638 120.403 119.800 -0.058 0.000 2.304 33 Q HA 0.144 4.485 4.340 0.002 0.000 0.301 33 Q C 1.085 177.046 176.000 -0.064 0.000 1.063 33 Q CA 1.364 57.114 55.803 -0.088 0.000 0.947 33 Q CB -0.446 28.241 28.738 -0.084 0.000 1.201 33 Q HN 0.830 nan 8.270 nan 0.000 0.389 34 G N 2.832 111.590 108.800 -0.070 0.000 2.179 34 G HA2 -0.251 3.710 3.960 0.002 0.000 0.260 34 G HA3 -0.251 3.710 3.960 0.002 0.000 0.260 34 G C -0.287 174.635 174.900 0.037 0.000 0.977 34 G CA 0.324 45.416 45.100 -0.013 0.000 0.641 34 G HN 0.497 nan 8.290 nan 0.000 0.533 35 L N -0.605 120.640 121.223 0.038 0.000 2.333 35 L HA 0.838 5.179 4.340 0.002 0.000 0.263 35 L C -0.052 176.913 176.870 0.157 0.000 1.014 35 L CA -1.810 53.045 54.840 0.025 0.000 0.820 35 L CB 1.916 43.935 42.059 -0.066 0.000 1.352 35 L HN 0.313 nan 8.230 nan 0.000 0.421 36 Y N -0.140 120.154 120.300 -0.011 0.000 2.512 36 Y HA 0.778 5.329 4.550 0.001 0.000 0.348 36 Y C -2.940 172.928 175.900 -0.054 0.000 0.990 36 Y CA -3.174 54.954 58.100 0.047 0.000 1.033 36 Y CB 1.242 39.659 38.460 -0.071 0.000 1.259 36 Y HN 0.217 nan 8.280 nan 0.000 0.461 37 P HA 0.165 nan 4.420 nan 0.000 0.281 37 P C -0.772 176.536 177.300 0.013 0.000 1.252 37 P CA -0.175 62.899 63.100 -0.043 0.000 0.778 37 P CB 1.766 33.515 31.700 0.082 0.000 0.895 38 S N 4.594 120.201 115.700 -0.155 0.000 2.707 38 S HA 0.531 5.002 4.470 0.002 0.000 0.312 38 S C -2.476 172.042 174.600 -0.137 0.000 1.116 38 S CA -2.033 56.132 58.200 -0.057 0.000 1.078 38 S CB 0.604 63.763 63.200 -0.069 0.000 0.997 38 S HN 0.234 nan 8.310 nan 0.000 0.477 39 P HA 0.304 nan 4.420 nan 0.000 0.277 39 P C 0.289 177.674 177.300 0.141 0.000 1.276 39 P CA -0.344 62.792 63.100 0.059 0.000 0.788 39 P CB 0.771 32.524 31.700 0.088 0.000 1.114 40 A N -0.141 122.792 122.820 0.189 0.000 2.095 40 A HA 0.215 4.536 4.320 0.002 0.000 0.212 40 A C 0.910 178.648 177.584 0.256 0.000 1.162 40 A CA 1.141 53.321 52.037 0.237 0.000 0.753 40 A CB -0.565 18.530 19.000 0.159 0.000 0.840 40 A HN 0.724 nan 8.150 nan 0.000 0.468 41 S N -1.639 114.165 115.700 0.173 0.000 2.611 41 S HA 0.759 5.230 4.470 0.002 0.000 0.268 41 S C -1.036 173.548 174.600 -0.026 0.000 1.156 41 S CA -1.017 57.183 58.200 0.000 0.000 0.817 41 S CB 1.326 64.534 63.200 0.014 0.000 1.122 41 S HN 0.360 nan 8.310 nan 0.000 0.466 42 R N -0.240 120.180 120.500 -0.134 0.000 2.651 42 R HA 0.654 4.995 4.340 0.002 0.000 0.278 42 R C -1.951 174.479 176.300 0.217 0.000 1.010 42 R CA -0.840 55.259 56.100 -0.003 0.000 0.896 42 R CB 1.870 32.028 30.300 -0.236 0.000 1.211 42 R HN 0.573 nan 8.270 nan 0.000 0.456 43 L N 1.930 123.353 121.223 0.333 0.000 2.296 43 L HA 0.410 4.751 4.340 0.002 0.000 0.286 43 L C -0.657 176.394 176.870 0.301 0.000 1.023 43 L CA -0.658 54.367 54.840 0.308 0.000 0.812 43 L CB 1.510 43.654 42.059 0.141 0.000 1.223 43 L HN 0.813 nan 8.230 nan 0.000 0.421 44 c N 6.266 124.900 118.600 0.057 0.000 2.624 44 c HA 0.269 4.840 4.570 0.002 0.000 0.397 44 c C 0.656 174.619 174.090 -0.212 0.000 1.331 44 c CA -0.555 55.506 56.329 -0.447 0.000 1.716 44 c CB -1.217 40.852 42.510 -0.735 0.000 2.452 44 c HN 0.855 nan 8.230 nan 0.000 0.586 45 K N 3.628 123.920 120.400 -0.180 0.000 2.107 45 K HA 0.185 4.506 4.320 0.002 0.000 0.251 45 K C 1.419 177.951 176.600 -0.114 0.000 1.012 45 K CA 0.241 56.467 56.287 -0.102 0.000 0.920 45 K CB 0.839 33.305 32.500 -0.056 0.000 1.033 45 K HN 0.841 nan 8.250 nan 0.000 0.478 46 S N -0.387 115.267 115.700 -0.077 0.000 2.440 46 S HA -0.171 4.300 4.470 0.002 0.000 0.238 46 S C 1.750 176.311 174.600 -0.065 0.000 1.010 46 S CA 1.533 59.693 58.200 -0.067 0.000 0.972 46 S CB -0.413 62.758 63.200 -0.048 0.000 0.774 46 S HN 0.656 nan 8.310 nan 0.000 0.501 47 S N 0.757 116.419 115.700 -0.063 0.000 2.515 47 S HA 0.327 4.798 4.470 0.002 0.000 0.231 47 S C 1.672 176.227 174.600 -0.075 0.000 0.987 47 S CA 0.548 58.715 58.200 -0.056 0.000 0.936 47 S CB -0.982 62.194 63.200 -0.041 0.000 0.766 47 S HN 1.565 nan 8.310 nan 0.000 0.528 48 G N 1.256 109.987 108.800 -0.115 0.000 2.136 48 G HA2 -0.247 3.714 3.960 0.002 0.000 0.242 48 G HA3 -0.247 3.714 3.960 0.002 0.000 0.242 48 G C -0.239 174.548 174.900 -0.188 0.000 0.989 48 G CA 0.241 45.249 45.100 -0.154 0.000 0.682 48 G HN 0.947 nan 8.290 nan 0.000 0.522 49 Q N -0.887 118.811 119.800 -0.170 0.000 2.377 49 Q HA 0.605 4.946 4.340 0.002 0.000 0.271 49 Q C -0.413 175.506 176.000 -0.135 0.000 1.077 49 Q CA -1.392 54.332 55.803 -0.131 0.000 0.820 49 Q CB 1.596 30.325 28.738 -0.016 0.000 1.347 49 Q HN 0.301 nan 8.270 nan 0.000 0.444 50 W N 1.302 122.620 121.300 0.031 0.000 2.170 50 W HA 0.236 4.897 4.660 0.002 0.000 0.336 50 W C 0.185 176.716 176.519 0.019 0.000 1.283 50 W CA 0.124 57.484 57.345 0.025 0.000 1.224 50 W CB 0.825 30.300 29.460 0.025 0.000 1.132 50 W HN 0.609 nan 8.180 nan 0.000 0.571 51 Q N 1.605 121.589 119.800 0.308 0.000 2.304 51 Q HA 0.339 4.679 4.340 0.002 0.000 0.270 51 Q C -0.733 175.367 176.000 0.166 0.000 1.035 51 Q CA -0.435 55.475 55.803 0.180 0.000 0.781 51 Q CB 1.474 30.279 28.738 0.112 0.000 1.261 51 Q HN 0.350 nan 8.270 nan 0.000 0.444 52 T N 5.962 120.590 114.554 0.122 0.000 2.814 52 T HA 0.371 4.722 4.350 0.002 0.000 0.297 52 T C -1.970 172.775 174.700 0.076 0.000 0.956 52 T CA -0.761 61.395 62.100 0.093 0.000 1.123 52 T CB 0.435 69.350 68.868 0.080 0.000 0.902 52 T HN 0.529 nan 8.240 nan 0.000 0.528 62 A N 2.780 125.484 122.820 -0.193 0.000 2.440 62 A HA 0.605 4.926 4.320 0.002 0.000 0.251 62 A C -0.110 177.284 177.584 -0.317 0.000 1.089 62 A CA 0.198 52.013 52.037 -0.370 0.000 0.779 62 A CB 0.129 18.619 19.000 -0.850 0.000 1.022 62 A HN 1.101 nan 8.150 nan 0.000 0.492 63 V N -0.677 119.053 119.914 -0.305 0.000 3.007 63 V HA 0.624 4.745 4.120 0.002 0.000 0.311 63 V C -0.314 175.598 176.094 -0.304 0.000 1.120 63 V CA -1.088 61.060 62.300 -0.254 0.000 0.980 63 V CB 1.030 32.736 31.823 -0.194 0.000 1.033 63 V HN 0.884 nan 8.190 nan 0.000 0.429 64 c N 3.509 121.951 118.600 -0.263 0.000 2.347 64 c HA 0.642 5.213 4.570 0.002 0.000 0.353 64 c C 0.430 174.304 174.090 -0.359 0.000 1.273 64 c CA -0.340 55.812 56.329 -0.294 0.000 1.861 64 c CB -0.373 42.029 42.510 -0.179 0.000 2.420 64 c HN 0.952 nan 8.230 nan 0.000 0.542 65 K N 3.525 123.558 120.400 -0.612 0.000 2.259 65 K HA 0.476 4.797 4.320 0.002 0.000 0.249 65 K C -2.844 173.472 176.600 -0.473 0.000 0.942 65 K CA -1.572 54.349 56.287 -0.609 0.000 0.816 65 K CB 1.555 33.548 32.500 -0.845 0.000 1.155 65 K HN 0.277 nan 8.250 nan 0.000 0.428 66 P HA 0.019 nan 4.420 nan 0.000 0.271 66 P C -0.464 176.881 177.300 0.074 0.000 1.220 66 P CA -0.389 62.678 63.100 -0.056 0.000 0.768 66 P CB 0.512 32.199 31.700 -0.022 0.000 0.848 67 V N 5.562 125.577 119.914 0.168 0.000 2.763 67 V HA 0.046 4.167 4.120 0.002 0.000 0.306 67 V C 1.024 177.247 176.094 0.214 0.000 1.059 67 V CA 0.601 63.082 62.300 0.301 0.000 1.138 67 V CB -0.353 31.670 31.823 0.332 0.000 0.940 67 V HN 0.512 nan 8.190 nan 0.000 0.489 68 R N 2.420 123.085 120.500 0.275 0.000 2.686 68 R HA 0.538 4.879 4.340 0.002 0.000 0.283 68 R C -1.273 175.076 176.300 0.081 0.000 0.978 68 R CA -0.670 55.520 56.100 0.150 0.000 0.897 68 R CB 1.829 32.227 30.300 0.164 0.000 1.192 68 R HN 0.673 nan 8.270 nan 0.000 0.457 69 c N 2.905 121.473 118.600 -0.054 0.000 2.466 69 c HA 0.363 4.934 4.570 0.002 0.000 0.379 69 c C -2.014 172.172 174.090 0.160 0.000 1.251 69 c CA -1.446 54.762 56.329 -0.201 0.000 2.263 69 c CB 0.487 42.389 42.510 -1.013 0.000 2.511 69 c HN 0.508 nan 8.230 nan 0.000 0.573 70 P HA 0.259 nan 4.420 nan 0.000 0.268 70 P C -0.600 177.013 177.300 0.521 0.000 1.205 70 P CA 0.315 63.614 63.100 0.332 0.000 0.771 70 P CB 0.419 32.258 31.700 0.232 0.000 0.858 71 A N 5.181 128.256 122.820 0.425 0.000 2.286 71 A HA 0.575 4.896 4.320 0.002 0.000 0.286 71 A C -2.270 175.396 177.584 0.136 0.000 1.097 71 A CA -1.692 50.599 52.037 0.423 0.000 0.821 71 A CB -0.898 18.377 19.000 0.459 0.000 1.076 71 A HN 0.382 nan 8.150 nan 0.000 0.490 72 P HA 0.171 nan 4.420 nan 0.000 0.268 72 P C 0.597 177.922 177.300 0.040 0.000 1.205 72 P CA -0.102 62.916 63.100 -0.137 0.000 0.771 72 P CB 0.641 32.041 31.700 -0.500 0.000 0.858 73 V N 0.986 120.943 119.914 0.071 0.000 2.725 73 V HA -0.007 4.114 4.120 0.002 0.000 0.247 73 V C 1.035 177.204 176.094 0.124 0.000 1.058 73 V CA 1.664 64.025 62.300 0.103 0.000 1.080 73 V CB -0.408 31.464 31.823 0.083 0.000 0.713 73 V HN 0.768 nan 8.190 nan 0.000 0.465 74 S N -0.954 114.821 115.700 0.125 0.000 2.550 74 S HA 0.709 5.180 4.470 0.002 0.000 0.270 74 S C -1.420 173.320 174.600 0.233 0.000 1.145 74 S CA -0.568 57.731 58.200 0.165 0.000 0.852 74 S CB 2.594 65.852 63.200 0.097 0.000 1.119 74 S HN 0.103 nan 8.310 nan 0.000 0.465 75 F N 1.310 121.323 119.950 0.105 0.000 2.831 75 F HA 0.460 4.988 4.527 0.001 0.000 0.346 75 F C -0.697 175.140 175.800 0.061 0.000 1.224 75 F CA -0.494 57.555 58.000 0.081 0.000 1.048 75 F CB 1.346 40.473 39.000 0.211 0.000 1.339 75 F HN 0.799 nan 8.300 nan 0.000 0.514 76 E N 3.970 123.895 120.200 -0.460 0.000 2.331 76 E HA 0.241 4.592 4.350 0.002 0.000 0.272 76 E C -0.176 176.063 176.600 -0.603 0.000 1.036 76 E CA -0.432 55.744 56.400 -0.373 0.000 0.864 76 E CB 0.525 30.080 29.700 -0.241 0.000 1.035 76 E HN 0.735 nan 8.360 nan 0.000 0.408 77 N N 0.374 118.785 118.700 -0.481 0.000 2.735 77 N HA -0.216 4.525 4.740 0.002 0.000 0.248 77 N C -0.321 174.878 175.510 -0.518 0.000 1.083 77 N CA 0.703 53.335 53.050 -0.697 0.000 0.703 77 N CB -0.714 36.826 38.487 -1.578 0.000 1.005 77 N HN 0.689 nan 8.380 nan 0.000 0.550 78 G N -0.983 107.671 108.800 -0.242 0.000 2.488 78 G HA2 0.657 4.618 3.960 0.002 0.000 0.301 78 G HA3 0.657 4.618 3.960 0.002 0.000 0.301 78 G C -1.569 173.544 174.900 0.355 0.000 1.339 78 G CA -0.449 44.703 45.100 0.088 0.000 0.803 78 G HN 0.453 nan 8.290 nan 0.000 0.482 79 I N -2.193 118.651 120.570 0.458 0.000 2.969 79 I HA 0.892 5.063 4.170 0.002 0.000 0.307 79 I C -1.100 175.123 176.117 0.178 0.000 1.149 79 I CA -1.589 59.869 61.300 0.263 0.000 1.008 79 I CB 2.207 40.241 38.000 0.057 0.000 1.232 79 I HN 0.802 nan 8.210 nan 0.000 0.435 80 Y N 0.291 120.518 120.300 -0.120 0.000 2.545 80 Y HA 0.905 5.456 4.550 0.002 0.000 0.348 80 Y C -0.603 175.133 175.900 -0.274 0.000 1.002 80 Y CA -1.181 56.650 58.100 -0.448 0.000 1.039 80 Y CB 1.706 39.681 38.460 -0.810 0.000 1.271 80 Y HN 0.807 nan 8.280 nan 0.000 0.467 81 T N 4.064 118.487 114.554 -0.219 0.000 2.993 81 T HA 0.520 4.871 4.350 0.002 0.000 0.312 81 T C -3.103 171.566 174.700 -0.051 0.000 1.115 81 T CA -1.769 60.256 62.100 -0.124 0.000 1.027 81 T CB 1.653 70.455 68.868 -0.111 0.000 1.116 81 T HN 0.660 nan 8.240 nan 0.000 0.464 82 P HA 0.320 nan 4.420 nan 0.000 0.276 82 P C -0.941 176.452 177.300 0.155 0.000 1.261 82 P CA -0.700 62.440 63.100 0.066 0.000 0.800 82 P CB 0.754 32.501 31.700 0.077 0.000 1.066 83 R N 1.937 122.448 120.500 0.017 0.000 2.215 83 R HA 0.485 4.826 4.340 0.002 0.000 0.337 83 R C -0.855 175.470 176.300 0.041 0.000 1.010 83 R CA -0.413 55.706 56.100 0.031 0.000 0.871 83 R CB -0.419 29.750 30.300 -0.220 0.000 1.134 83 R HN 0.526 nan 8.270 nan 0.000 0.477 84 L N 1.538 122.786 121.223 0.042 0.000 2.350 84 L HA 0.449 4.790 4.340 0.002 0.000 0.260 84 L C 1.395 178.217 176.870 -0.080 0.000 1.015 84 L CA -0.899 53.816 54.840 -0.209 0.000 0.821 84 L CB 2.091 43.747 42.059 -0.671 0.000 1.370 84 L HN 0.688 nan 8.230 nan 0.000 0.416 85 G N -0.154 108.614 108.800 -0.053 0.000 2.744 85 G HA2 0.167 4.128 3.960 0.002 0.000 0.211 85 G HA3 0.167 4.128 3.960 0.002 0.000 0.211 85 G C 0.281 175.228 174.900 0.077 0.000 1.143 85 G CA 0.850 45.978 45.100 0.045 0.000 0.788 85 G HN 0.629 nan 8.290 nan 0.000 0.534 86 S N -2.105 113.585 115.700 -0.016 0.000 2.656 86 S HA 0.571 5.041 4.470 0.002 0.000 0.265 86 S C -1.807 172.752 174.600 -0.069 0.000 1.110 86 S CA -1.075 57.208 58.200 0.138 0.000 0.821 86 S CB 1.192 64.469 63.200 0.127 0.000 1.099 86 S HN 0.056 nan 8.310 nan 0.000 0.471 87 Y N 0.824 121.209 120.300 0.141 0.000 2.477 87 Y HA 0.717 5.268 4.550 0.001 0.000 0.347 87 Y C -2.581 173.324 175.900 0.008 0.000 0.981 87 Y CA -1.975 56.198 58.100 0.120 0.000 1.033 87 Y CB 2.253 40.883 38.460 0.283 0.000 1.245 87 Y HN 0.528 nan 8.280 nan 0.000 0.455 88 P HA 0.124 nan 4.420 nan 0.000 0.277 88 P C -0.525 176.782 177.300 0.011 0.000 1.240 88 P CA -0.228 62.905 63.100 0.054 0.000 0.798 88 P CB 1.419 33.146 31.700 0.045 0.000 0.979 89 V N 2.211 122.116 119.914 -0.014 0.000 2.584 89 V HA 0.182 4.303 4.120 0.002 0.000 0.303 89 V C 1.891 177.972 176.094 -0.022 0.000 1.035 89 V CA 2.085 64.358 62.300 -0.045 0.000 1.172 89 V CB -0.660 31.148 31.823 -0.026 0.000 0.896 89 V HN 1.102 nan 8.190 nan 0.000 0.486 90 G N 3.727 112.508 108.800 -0.032 0.000 2.241 90 G HA2 -0.163 3.798 3.960 0.002 0.000 0.244 90 G HA3 -0.163 3.798 3.960 0.002 0.000 0.244 90 G C 0.614 175.537 174.900 0.039 0.000 0.998 90 G CA -0.036 45.065 45.100 0.001 0.000 0.621 90 G HN 1.416 nan 8.290 nan 0.000 0.519 91 G N 0.219 109.056 108.800 0.063 0.000 2.491 91 G HA2 0.455 4.416 3.960 0.002 0.000 0.242 91 G HA3 0.455 4.416 3.960 0.002 0.000 0.242 91 G C -0.138 174.887 174.900 0.208 0.000 1.266 91 G CA 0.000 45.185 45.100 0.142 0.000 0.844 91 G HN 0.359 nan 8.290 nan 0.000 0.571 92 N N -0.548 118.269 118.700 0.195 0.000 2.456 92 N HA 0.466 5.207 4.740 0.002 0.000 0.296 92 N C -0.845 174.743 175.510 0.131 0.000 1.102 92 N CA -0.504 52.659 53.050 0.188 0.000 0.924 92 N CB 2.363 40.907 38.487 0.095 0.000 1.186 92 N HN 0.300 nan 8.380 nan 0.000 0.492 93 V N 0.414 120.298 119.914 -0.051 0.000 2.604 93 V HA 0.560 4.681 4.120 0.002 0.000 0.305 93 V C -0.721 175.058 176.094 -0.526 0.000 1.043 93 V CA -0.348 61.718 62.300 -0.390 0.000 0.888 93 V CB 1.712 33.000 31.823 -0.892 0.000 0.995 93 V HN 0.689 nan 8.190 nan 0.000 0.429 94 S N 6.103 121.467 115.700 -0.559 0.000 2.482 94 S HA 0.769 5.240 4.470 0.002 0.000 0.303 94 S C -1.123 173.082 174.600 -0.659 0.000 1.091 94 S CA -0.250 57.690 58.200 -0.433 0.000 1.057 94 S CB 1.342 64.437 63.200 -0.175 0.000 1.031 94 S HN 0.537 nan 8.310 nan 0.000 0.485 95 F N 1.485 121.341 119.950 -0.158 0.000 2.508 95 F HA 0.608 5.136 4.527 0.001 0.000 0.325 95 F C 0.434 176.241 175.800 0.013 0.000 1.090 95 F CA -0.641 57.252 58.000 -0.179 0.000 0.945 95 F CB 1.486 40.283 39.000 -0.337 0.000 1.156 95 F HN 0.476 nan 8.300 nan 0.000 0.463 96 E N 1.666 122.042 120.200 0.293 0.000 2.308 96 E HA 0.532 4.883 4.350 0.002 0.000 0.275 96 E C -1.752 175.022 176.600 0.290 0.000 0.890 96 E CA -0.577 55.963 56.400 0.233 0.000 0.754 96 E CB 1.868 31.646 29.700 0.130 0.000 1.207 96 E HN 0.739 nan 8.360 nan 0.000 0.426 97 c N 2.971 121.699 118.600 0.213 0.000 2.365 97 c HA 0.348 4.919 4.570 0.002 0.000 0.349 97 c C 0.243 174.412 174.090 0.131 0.000 1.191 97 c CA -0.678 55.742 56.329 0.151 0.000 2.114 97 c CB 0.619 43.225 42.510 0.160 0.000 2.367 97 c HN 0.777 nan 8.230 nan 0.000 0.530 98 E N 1.219 121.471 120.200 0.086 0.000 2.392 98 E HA 0.159 4.510 4.350 0.002 0.000 0.256 98 E C -0.889 175.877 176.600 0.276 0.000 1.145 98 E CA -0.451 56.036 56.400 0.145 0.000 0.929 98 E CB 0.420 30.173 29.700 0.089 0.000 0.998 98 E HN 0.509 nan 8.360 nan 0.000 0.442 99 D N 0.456 120.978 120.400 0.203 0.000 2.525 99 D HA 0.156 4.797 4.640 0.002 0.000 0.235 99 D C 1.026 177.433 176.300 0.178 0.000 1.137 99 D CA 1.791 55.888 54.000 0.162 0.000 0.868 99 D CB 0.832 41.690 40.800 0.097 0.000 1.180 99 D HN 0.819 nan 8.370 nan 0.000 0.465 100 G N 0.869 109.698 108.800 0.048 0.000 2.176 100 G HA2 -0.237 3.724 3.960 0.002 0.000 0.232 100 G HA3 -0.237 3.724 3.960 0.002 0.000 0.232 100 G C -0.025 174.626 174.900 -0.415 0.000 0.986 100 G CA -0.341 44.652 45.100 -0.178 0.000 0.643 100 G HN 0.387 nan 8.290 nan 0.000 0.522 101 F N 0.354 120.320 119.950 0.028 0.000 2.563 101 F HA 0.779 5.307 4.527 0.001 0.000 0.316 101 F C 0.020 175.839 175.800 0.031 0.000 1.076 101 F CA -1.383 56.632 58.000 0.026 0.000 0.921 101 F CB 1.741 40.750 39.000 0.015 0.000 1.209 101 F HN -0.141 nan 8.300 nan 0.000 0.462 102 I N 3.298 123.990 120.570 0.204 0.000 2.433 102 I HA 0.298 4.469 4.170 0.002 0.000 0.292 102 I C -0.490 175.704 176.117 0.129 0.000 1.001 102 I CA -0.839 60.541 61.300 0.133 0.000 1.119 102 I CB 1.742 39.789 38.000 0.078 0.000 1.289 102 I HN 0.494 nan 8.210 nan 0.000 0.438 103 L N 6.833 128.126 121.223 0.117 0.000 2.418 103 L HA 0.240 4.581 4.340 0.002 0.000 0.274 103 L C 0.462 177.371 176.870 0.064 0.000 1.135 103 L CA 0.177 55.079 54.840 0.104 0.000 0.870 103 L CB 0.157 42.294 42.059 0.130 0.000 1.154 103 L HN 0.616 nan 8.230 nan 0.000 0.462 104 R N 3.904 124.428 120.500 0.040 0.000 2.668 104 R HA 0.729 5.070 4.340 0.002 0.000 0.279 104 R C 0.145 176.436 176.300 -0.016 0.000 0.976 104 R CA 0.263 56.370 56.100 0.012 0.000 0.978 104 R CB 1.336 31.638 30.300 0.003 0.000 1.133 104 R HN 0.895 nan 8.270 nan 0.000 0.484 105 G N 1.017 109.803 108.800 -0.025 0.000 2.615 105 G HA2 -0.236 3.725 3.960 0.002 0.000 0.218 105 G HA3 -0.236 3.725 3.960 0.002 0.000 0.218 105 G C -1.152 173.725 174.900 -0.038 0.000 1.339 105 G CA -0.384 44.684 45.100 -0.052 0.000 0.884 105 G HN 0.585 nan 8.290 nan 0.000 0.559 106 S N 2.776 118.439 115.700 -0.062 0.000 2.439 106 S HA 0.502 4.973 4.470 0.002 0.000 0.282 106 S C -0.718 173.899 174.600 0.029 0.000 1.170 106 S CA -0.277 57.915 58.200 -0.014 0.000 1.054 106 S CB 1.848 65.044 63.200 -0.007 0.000 0.956 106 S HN 0.646 nan 8.310 nan 0.000 0.490 107 P HA 0.015 nan 4.420 nan 0.000 0.222 107 P C -0.096 177.308 177.300 0.174 0.000 1.153 107 P CA 0.639 63.831 63.100 0.153 0.000 0.798 107 P CB 0.153 31.914 31.700 0.103 0.000 0.796 108 V N 1.073 121.051 119.914 0.106 0.000 2.588 108 V HA 0.408 4.529 4.120 0.002 0.000 0.304 108 V C 0.113 176.256 176.094 0.081 0.000 1.042 108 V CA -0.729 61.609 62.300 0.063 0.000 0.877 108 V CB 2.355 34.200 31.823 0.036 0.000 0.996 108 V HN -0.036 nan 8.190 nan 0.000 0.425 109 R N 2.988 123.535 120.500 0.077 0.000 2.686 109 R HA 0.603 4.944 4.340 0.002 0.000 0.283 109 R C -1.101 175.386 176.300 0.311 0.000 0.978 109 R CA -0.754 55.438 56.100 0.154 0.000 0.897 109 R CB 2.809 33.162 30.300 0.089 0.000 1.192 109 R HN 0.752 nan 8.270 nan 0.000 0.457 110 Q N 1.656 121.664 119.800 0.346 0.000 2.282 110 Q HA 0.280 4.621 4.340 0.002 0.000 0.260 110 Q C -0.950 175.168 176.000 0.197 0.000 0.964 110 Q CA -0.649 55.326 55.803 0.287 0.000 0.880 110 Q CB 1.996 30.812 28.738 0.130 0.000 1.286 110 Q HN 0.702 nan 8.270 nan 0.000 0.445 111 c N 5.591 124.118 118.600 -0.122 0.000 2.555 111 c HA 0.379 4.950 4.570 0.002 0.000 0.385 111 c C 0.150 174.084 174.090 -0.260 0.000 1.296 111 c CA -0.372 55.602 56.329 -0.591 0.000 1.757 111 c CB -0.788 41.246 42.510 -0.793 0.000 2.445 111 c HN 0.847 nan 8.230 nan 0.000 0.571 112 R N 5.583 125.947 120.500 -0.226 0.000 2.577 112 R HA 0.259 4.600 4.340 0.002 0.000 0.269 112 R C -1.587 174.644 176.300 -0.115 0.000 1.084 112 R CA -1.211 54.816 56.100 -0.122 0.000 1.163 112 R CB 0.321 30.569 30.300 -0.087 0.000 1.100 112 R HN 0.471 nan 8.270 nan 0.000 0.547 113 P HA -0.132 nan 4.420 nan 0.000 0.222 113 P C 0.297 177.550 177.300 -0.080 0.000 1.147 113 P CA 1.126 64.177 63.100 -0.081 0.000 0.790 113 P CB 0.073 31.711 31.700 -0.104 0.000 0.780 114 N N -1.027 117.619 118.700 -0.090 0.000 2.398 114 N HA 0.058 4.799 4.740 0.002 0.000 0.188 114 N C 1.220 176.812 175.510 0.137 0.000 1.122 114 N CA 0.767 53.809 53.050 -0.015 0.000 0.866 114 N CB -0.942 37.508 38.487 -0.061 0.000 0.970 114 N HN 0.158 nan 8.380 nan 0.000 0.462 115 G N -0.359 108.455 108.800 0.023 0.000 2.176 115 G HA2 -0.256 3.705 3.960 0.002 0.000 0.253 115 G HA3 -0.256 3.705 3.960 0.002 0.000 0.253 115 G C -0.178 174.624 174.900 -0.164 0.000 0.979 115 G CA 0.321 45.401 45.100 -0.035 0.000 0.641 115 G HN 0.352 nan 8.290 nan 0.000 0.530 116 M N -0.564 118.945 119.600 -0.153 0.000 2.423 116 M HA 0.557 5.038 4.480 0.002 0.000 0.335 116 M C 0.005 176.179 176.300 -0.212 0.000 1.177 116 M CA -0.783 54.435 55.300 -0.137 0.000 1.038 116 M CB 1.101 33.681 32.600 -0.035 0.000 1.641 116 M HN 0.160 nan 8.290 nan 0.000 0.455 117 W N 1.900 123.190 121.300 -0.016 0.000 2.218 117 W HA 0.151 4.813 4.660 0.002 0.000 0.326 117 W C 0.580 177.085 176.519 -0.023 0.000 1.276 117 W CA -0.245 57.085 57.345 -0.024 0.000 1.210 117 W CB 0.299 29.733 29.460 -0.043 0.000 1.143 117 W HN 0.555 nan 8.180 nan 0.000 0.563 118 D N 1.322 121.867 120.400 0.241 0.000 2.414 118 D HA 0.514 5.155 4.640 0.002 0.000 0.251 118 D C 1.051 177.426 176.300 0.125 0.000 1.252 118 D CA 0.361 54.442 54.000 0.135 0.000 0.999 118 D CB -0.092 40.763 40.800 0.091 0.000 1.093 118 D HN 0.650 nan 8.370 nan 0.000 0.515 119 G N -0.501 108.340 108.800 0.068 0.000 2.575 119 G HA2 -0.140 3.821 3.960 0.002 0.000 0.267 119 G HA3 -0.140 3.821 3.960 0.002 0.000 0.267 119 G C -0.440 174.470 174.900 0.015 0.000 1.264 119 G CA 0.576 45.699 45.100 0.037 0.000 0.935 119 G HN 1.119 nan 8.290 nan 0.000 0.568 120 E N -1.823 118.364 120.200 -0.021 0.000 2.393 120 E HA 0.615 4.966 4.350 0.002 0.000 0.273 120 E C -0.612 175.914 176.600 -0.123 0.000 0.918 120 E CA -0.474 55.893 56.400 -0.055 0.000 0.773 120 E CB 1.100 30.772 29.700 -0.047 0.000 1.275 120 E HN 0.500 nan 8.360 nan 0.000 0.451 121 T N 1.315 115.781 114.554 -0.148 0.000 2.800 121 T HA 0.191 4.542 4.350 0.002 0.000 0.283 121 T C 0.144 174.689 174.700 -0.257 0.000 0.999 121 T CA 0.512 62.474 62.100 -0.230 0.000 1.176 121 T CB 0.072 68.831 68.868 -0.182 0.000 0.973 121 T HN 0.538 nan 8.240 nan 0.000 0.519 122 A N 4.087 126.637 122.820 -0.450 0.000 2.401 122 A HA 0.565 4.886 4.320 0.002 0.000 0.259 122 A C -0.090 177.426 177.584 -0.112 0.000 1.103 122 A CA -0.516 51.297 52.037 -0.374 0.000 0.789 122 A CB 0.350 18.826 19.000 -0.874 0.000 1.035 122 A HN 0.708 nan 8.150 nan 0.000 0.491 123 V N 1.564 121.457 119.914 -0.035 0.000 2.733 123 V HA 0.252 4.373 4.120 0.002 0.000 0.306 123 V C -0.533 175.535 176.094 -0.044 0.000 1.084 123 V CA -0.776 61.484 62.300 -0.068 0.000 0.905 123 V CB 1.521 33.294 31.823 -0.082 0.000 1.010 123 V HN 0.959 nan 8.190 nan 0.000 0.424 124 c N 3.301 121.805 118.600 -0.159 0.000 2.225 124 c HA 0.558 5.129 4.570 0.002 0.000 0.328 124 c C -0.001 174.174 174.090 0.141 0.000 1.187 124 c CA -0.206 56.090 56.329 -0.055 0.000 1.665 124 c CB -0.520 41.799 42.510 -0.318 0.000 2.253 124 c HN 0.869 nan 8.230 nan 0.000 0.497 125 D N 1.910 122.461 120.400 0.251 0.000 2.391 125 D HA 0.175 4.816 4.640 0.002 0.000 0.245 125 D C 0.776 177.223 176.300 0.246 0.000 1.069 125 D CA -0.336 53.818 54.000 0.258 0.000 0.831 125 D CB 0.907 41.779 40.800 0.120 0.000 1.204 125 D HN 0.736 nan 8.370 nan 0.000 0.503 126 N N 2.260 121.067 118.700 0.178 0.000 2.461 126 N HA 0.042 4.783 4.740 0.002 0.000 0.188 126 N C 1.140 176.624 175.510 -0.042 0.000 1.134 126 N CA 0.187 53.147 53.050 -0.149 0.000 0.878 126 N CB 0.231 38.468 38.487 -0.418 0.000 0.972 126 N HN 0.494 nan 8.380 nan 0.000 0.456 127 G N 0.067 108.896 108.800 0.049 0.000 2.153 127 G HA2 -0.361 3.600 3.960 0.002 0.000 0.252 127 G HA3 -0.361 3.600 3.960 0.002 0.000 0.252 127 G C 0.821 175.752 174.900 0.052 0.000 0.994 127 G CA 0.336 45.463 45.100 0.045 0.000 0.698 127 G HN 0.655 nan 8.290 nan 0.000 0.521 128 A N -0.331 122.537 122.820 0.079 0.000 2.072 128 A HA 0.597 4.918 4.320 0.002 0.000 0.216 128 A C 1.764 179.415 177.584 0.112 0.000 1.156 128 A CA 1.653 53.733 52.037 0.072 0.000 0.701 128 A CB -0.059 18.970 19.000 0.049 0.000 0.816 128 A HN 1.736 nan 8.150 nan 0.000 0.458 129 G N -2.399 106.517 108.800 0.193 0.000 2.476 129 G HA2 0.305 4.266 3.960 0.002 0.000 0.269 129 G HA3 0.305 4.266 3.960 0.002 0.000 0.269 129 G C 0.634 175.622 174.900 0.147 0.000 1.195 129 G CA 0.105 45.345 45.100 0.234 0.000 0.843 129 G HN 0.423 nan 8.290 nan 0.000 0.545 130 H N -0.125 118.967 119.070 0.037 0.000 2.352 130 H HA -0.118 4.439 4.556 0.001 0.000 0.299 130 H C 0.329 175.605 175.328 -0.087 0.000 1.097 130 H CA 1.219 57.246 56.048 -0.035 0.000 1.311 130 H CB 0.263 29.991 29.762 -0.057 0.000 1.377 130 H HN 0.334 nan 8.280 nan 0.000 0.504 131 c N 1.936 120.454 118.600 -0.137 0.000 2.364 131 c HA 0.354 4.925 4.570 0.002 0.000 0.356 131 c C -1.878 172.228 174.090 0.027 0.000 1.201 131 c CA -1.415 54.758 56.329 -0.261 0.000 2.227 131 c CB 1.455 43.484 42.510 -0.800 0.000 2.387 131 c HN 0.399 nan 8.230 nan 0.000 0.546 132 P HA 0.009 nan 4.420 nan 0.000 0.270 132 P C -0.371 176.950 177.300 0.035 0.000 1.227 132 P CA -0.062 63.086 63.100 0.081 0.000 0.788 132 P CB 0.353 32.093 31.700 0.067 0.000 0.926 133 N N 2.683 121.299 118.700 -0.141 0.000 2.411 133 N HA -0.026 4.715 4.740 0.002 0.000 0.265 133 N C -1.394 173.868 175.510 -0.414 0.000 1.266 133 N CA -1.221 51.495 53.050 -0.556 0.000 0.889 133 N CB 0.072 38.463 38.487 -0.161 0.000 1.069 133 N HN 0.233 nan 8.380 nan 0.000 0.476 134 P HA 0.079 nan 4.420 nan 0.000 0.233 134 P C 0.615 177.730 177.300 -0.310 0.000 1.167 134 P CA 0.547 63.299 63.100 -0.580 0.000 0.770 134 P CB -0.013 30.964 31.700 -1.204 0.000 0.837 135 G N 0.769 109.417 108.800 -0.253 0.000 2.796 135 G HA2 -0.198 3.763 3.960 0.002 0.000 0.226 135 G HA3 -0.198 3.763 3.960 0.002 0.000 0.226 135 G C -0.820 174.073 174.900 -0.011 0.000 1.381 135 G CA -0.427 44.596 45.100 -0.129 0.000 0.867 135 G HN 0.234 nan 8.290 nan 0.000 0.552 136 I N 1.261 121.833 120.570 0.004 0.000 2.503 136 I HA 0.366 4.537 4.170 0.002 0.000 0.282 136 I C 0.772 176.885 176.117 -0.007 0.000 1.059 136 I CA -0.360 60.999 61.300 0.099 0.000 1.081 136 I CB 1.778 39.834 38.000 0.095 0.000 1.210 136 I HN 0.879 nan 8.210 nan 0.000 0.450 137 S N 6.451 122.113 115.700 -0.064 0.000 2.579 137 S HA 0.411 4.882 4.470 0.002 0.000 0.275 137 S C 0.039 174.606 174.600 -0.056 0.000 1.345 137 S CA -0.719 57.418 58.200 -0.104 0.000 1.031 137 S CB 0.787 63.906 63.200 -0.135 0.000 0.892 137 S HN 0.481 nan 8.310 nan 0.000 0.529 138 L N 2.726 123.903 121.223 -0.077 0.000 2.534 138 L HA 0.400 4.741 4.340 0.002 0.000 0.271 138 L C 1.624 178.530 176.870 0.061 0.000 1.178 138 L CA 0.641 55.454 54.840 -0.044 0.000 0.907 138 L CB -0.649 41.325 42.059 -0.142 0.000 1.164 138 L HN 1.220 nan 8.230 nan 0.000 0.482 139 G N 2.128 110.966 108.800 0.062 0.000 2.213 139 G HA2 -0.198 3.763 3.960 0.002 0.000 0.226 139 G HA3 -0.198 3.763 3.960 0.002 0.000 0.226 139 G C 0.311 175.251 174.900 0.066 0.000 0.992 139 G CA -0.099 45.049 45.100 0.080 0.000 0.632 139 G HN 0.898 nan 8.290 nan 0.000 0.511 140 A N -0.241 122.617 122.820 0.065 0.000 2.304 140 A HA 0.787 5.108 4.320 0.002 0.000 0.271 140 A C 0.097 177.749 177.584 0.114 0.000 1.091 140 A CA 0.213 52.309 52.037 0.100 0.000 0.812 140 A CB 1.401 20.478 19.000 0.129 0.000 1.056 140 A HN 1.154 nan 8.150 nan 0.000 0.489 141 V N 1.964 121.950 119.914 0.120 0.000 2.487 141 V HA 0.509 4.630 4.120 0.002 0.000 0.298 141 V C 0.231 176.344 176.094 0.031 0.000 1.028 141 V CA -0.592 61.750 62.300 0.071 0.000 0.860 141 V CB 1.418 33.268 31.823 0.044 0.000 0.991 141 V HN 0.981 nan 8.190 nan 0.000 0.427 142 R N 2.241 122.701 120.500 -0.066 0.000 2.732 142 R HA 0.758 5.098 4.340 0.002 0.000 0.278 142 R C -0.873 175.309 176.300 -0.196 0.000 0.976 142 R CA -0.338 55.571 56.100 -0.318 0.000 0.963 142 R CB 1.904 31.926 30.300 -0.464 0.000 1.150 142 R HN 0.767 nan 8.270 nan 0.000 0.478 143 T N 1.246 115.660 114.554 -0.233 0.000 2.841 143 T HA 0.692 5.043 4.350 0.002 0.000 0.283 143 T C -0.746 173.917 174.700 -0.060 0.000 1.000 143 T CA -0.142 61.901 62.100 -0.095 0.000 0.977 143 T CB 1.702 70.535 68.868 -0.060 0.000 0.979 143 T HN 0.898 nan 8.240 nan 0.000 0.446 144 G N 1.622 110.472 108.800 0.083 0.000 2.885 144 G HA2 0.110 4.070 3.960 0.002 0.000 0.685 144 G HA3 0.110 4.070 3.960 0.002 0.000 0.685 144 G C -0.394 174.656 174.900 0.251 0.000 1.216 144 G CA -0.371 44.837 45.100 0.179 0.000 0.790 144 G HN 0.991 nan 8.290 nan 0.000 0.631 145 F N -0.964 118.938 119.950 -0.079 0.000 2.915 145 F HA 0.552 5.080 4.527 0.001 0.000 0.347 145 F C 0.600 176.035 175.800 -0.609 0.000 1.104 145 F CA -0.921 56.926 58.000 -0.255 0.000 1.126 145 F CB 0.603 39.506 39.000 -0.162 0.000 1.145 145 F HN 0.428 nan 8.300 nan 0.000 0.541 146 R N 1.093 121.035 120.500 -0.930 0.000 2.445 146 R HA 0.430 4.771 4.340 0.002 0.000 0.308 146 R C -1.453 174.706 176.300 -0.236 0.000 0.961 146 R CA -0.814 54.817 56.100 -0.782 0.000 0.862 146 R CB 1.281 31.146 30.300 -0.724 0.000 1.144 146 R HN 0.075 nan 8.270 nan 0.000 0.447 147 F N 0.776 120.782 119.950 0.093 0.000 2.928 147 F HA 0.344 4.872 4.527 0.001 0.000 0.337 147 F C 0.934 176.755 175.800 0.035 0.000 1.259 147 F CA -1.111 57.023 58.000 0.223 0.000 1.267 147 F CB 0.760 39.973 39.000 0.355 0.000 0.986 147 F HN 0.551 nan 8.300 nan 0.000 0.507 148 G N -1.360 107.509 108.800 0.115 0.000 2.488 148 G HA2 0.176 4.137 3.960 0.002 0.000 0.318 148 G HA3 0.176 4.137 3.960 0.002 0.000 0.318 148 G C -0.928 173.992 174.900 0.033 0.000 1.188 148 G CA -0.683 44.456 45.100 0.065 0.000 0.944 148 G HN 0.472 nan 8.290 nan 0.000 0.495 149 H N -0.500 118.474 119.070 -0.159 0.000 3.187 149 H HA 0.204 4.761 4.556 0.001 0.000 0.286 149 H C 1.594 176.845 175.328 -0.128 0.000 0.944 149 H CA 1.007 56.937 56.048 -0.196 0.000 1.429 149 H CB 0.053 29.574 29.762 -0.401 0.000 1.483 149 H HN 0.946 nan 8.280 nan 0.000 0.555 150 G N 4.168 112.979 108.800 0.018 0.000 2.217 150 G HA2 -0.257 3.704 3.960 0.002 0.000 0.246 150 G HA3 -0.257 3.704 3.960 0.002 0.000 0.246 150 G C 0.018 174.912 174.900 -0.010 0.000 0.990 150 G CA 0.148 45.199 45.100 -0.081 0.000 0.627 150 G HN 0.662 nan 8.290 nan 0.000 0.522 151 D N 1.062 121.472 120.400 0.016 0.000 2.382 151 D HA 0.513 5.154 4.640 0.002 0.000 0.240 151 D C 0.617 177.063 176.300 0.244 0.000 1.146 151 D CA 0.519 54.572 54.000 0.087 0.000 0.897 151 D CB 0.784 41.636 40.800 0.087 0.000 1.197 151 D HN 0.406 nan 8.370 nan 0.000 0.432 152 K N 0.085 120.634 120.400 0.249 0.000 2.375 152 K HA 0.535 4.856 4.320 0.002 0.000 0.249 152 K C -0.782 175.955 176.600 0.229 0.000 0.942 152 K CA -0.983 55.485 56.287 0.302 0.000 0.806 152 K CB 2.392 34.994 32.500 0.170 0.000 1.227 152 K HN 0.245 nan 8.250 nan 0.000 0.430 153 V N -0.795 119.206 119.914 0.146 0.000 2.815 153 V HA 0.656 4.777 4.120 0.002 0.000 0.314 153 V C -0.578 175.449 176.094 -0.112 0.000 1.064 153 V CA -1.024 61.220 62.300 -0.093 0.000 0.952 153 V CB 1.714 33.316 31.823 -0.368 0.000 1.020 153 V HN 0.692 nan 8.190 nan 0.000 0.439 154 R N 1.956 122.325 120.500 -0.219 0.000 2.740 154 R HA 0.707 5.048 4.340 0.002 0.000 0.282 154 R C -1.872 174.240 176.300 -0.313 0.000 0.969 154 R CA -0.596 55.426 56.100 -0.130 0.000 0.918 154 R CB 2.448 32.726 30.300 -0.036 0.000 1.175 154 R HN 0.831 nan 8.270 nan 0.000 0.464 155 Y N 0.731 121.020 120.300 -0.019 0.000 2.512 155 Y HA 0.475 5.026 4.550 0.001 0.000 0.348 155 Y C 0.069 175.961 175.900 -0.013 0.000 0.990 155 Y CA -1.004 57.082 58.100 -0.023 0.000 1.033 155 Y CB 2.009 40.444 38.460 -0.042 0.000 1.259 155 Y HN 0.494 nan 8.280 nan 0.000 0.461 156 R N 0.303 120.898 120.500 0.158 0.000 2.867 156 R HA 0.869 5.210 4.340 0.002 0.000 0.268 156 R C -1.732 174.621 176.300 0.088 0.000 1.014 156 R CA -0.705 55.452 56.100 0.095 0.000 0.946 156 R CB 1.151 31.482 30.300 0.053 0.000 1.208 156 R HN 0.651 nan 8.270 nan 0.000 0.477 157 c N 2.093 120.723 118.600 0.050 0.000 2.388 157 c HA 0.416 4.987 4.570 0.002 0.000 0.362 157 c C 0.926 175.035 174.090 0.032 0.000 1.266 157 c CA -0.307 56.044 56.329 0.038 0.000 2.028 157 c CB 0.790 43.309 42.510 0.015 0.000 2.440 157 c HN 0.873 nan 8.230 nan 0.000 0.547 158 S N 3.049 118.773 115.700 0.040 0.000 2.614 158 S HA 0.489 4.960 4.470 0.002 0.000 0.265 158 S C 0.562 175.178 174.600 0.027 0.000 1.303 158 S CA 0.416 58.638 58.200 0.037 0.000 1.000 158 S CB 0.893 64.123 63.200 0.050 0.000 0.935 158 S HN 1.479 nan 8.310 nan 0.000 0.551 159 S N 1.486 117.201 115.700 0.026 0.000 3.938 159 S HA -0.268 4.203 4.470 0.002 0.000 0.624 159 S C 0.609 175.213 174.600 0.007 0.000 2.186 159 S CA 1.174 59.387 58.200 0.022 0.000 4.144 159 S CB -1.969 61.250 63.200 0.032 0.000 0.230 159 S HN 0.972 nan 8.310 nan 0.000 0.755 160 N N 1.789 120.489 118.700 -0.000 0.000 2.276 160 N HA 0.313 5.054 4.740 0.002 0.000 0.212 160 N C -0.068 175.413 175.510 -0.048 0.000 1.127 160 N CA 0.146 53.183 53.050 -0.022 0.000 0.834 160 N CB -0.452 38.026 38.487 -0.016 0.000 1.014 160 N HN 0.469 nan 8.380 nan 0.000 0.491 161 L N 0.765 121.967 121.223 -0.035 0.000 2.467 161 L HA 0.178 4.519 4.340 0.002 0.000 0.270 161 L C 0.339 177.180 176.870 -0.049 0.000 1.205 161 L CA -0.270 54.544 54.840 -0.045 0.000 0.828 161 L CB 0.633 42.685 42.059 -0.012 0.000 1.101 161 L HN -0.221 nan 8.230 nan 0.000 0.479 162 V N 3.794 123.679 119.914 -0.048 0.000 2.398 162 V HA 0.290 4.411 4.120 0.002 0.000 0.286 162 V C 0.060 176.141 176.094 -0.022 0.000 1.026 162 V CA -0.481 61.771 62.300 -0.081 0.000 0.868 162 V CB 1.678 33.383 31.823 -0.197 0.000 0.982 162 V HN 0.481 nan 8.190 nan 0.000 0.443 163 L N 5.158 126.358 121.223 -0.039 0.000 2.326 163 L HA 0.595 4.936 4.340 0.002 0.000 0.278 163 L C 0.070 176.937 176.870 -0.005 0.000 1.092 163 L CA 0.544 55.375 54.840 -0.015 0.000 0.810 163 L CB 1.351 43.402 42.059 -0.014 0.000 1.153 163 L HN 0.734 nan 8.230 nan 0.000 0.439 164 T N 3.439 117.998 114.554 0.008 0.000 2.876 164 T HA 0.791 5.142 4.350 0.002 0.000 0.289 164 T C -0.120 174.568 174.700 -0.020 0.000 1.014 164 T CA 0.095 62.204 62.100 0.015 0.000 0.986 164 T CB 1.663 70.564 68.868 0.055 0.000 1.021 164 T HN 1.164 nan 8.240 nan 0.000 0.458 165 G N 1.799 110.589 108.800 -0.017 0.000 2.582 165 G HA2 -0.073 3.888 3.960 0.002 0.000 0.222 165 G HA3 -0.073 3.888 3.960 0.002 0.000 0.222 165 G C -0.571 174.312 174.900 -0.029 0.000 1.311 165 G CA -0.764 44.316 45.100 -0.034 0.000 0.915 165 G HN 0.875 nan 8.290 nan 0.000 0.528 166 S N 0.384 116.062 115.700 -0.036 0.000 2.465 166 S HA 0.477 4.948 4.470 0.002 0.000 0.279 166 S C 1.533 176.151 174.600 0.029 0.000 1.201 166 S CA 0.391 58.596 58.200 0.008 0.000 1.053 166 S CB 1.439 64.660 63.200 0.036 0.000 0.953 166 S HN 1.716 nan 8.310 nan 0.000 0.488 167 S N 1.553 117.292 115.700 0.064 0.000 2.522 167 S HA 0.041 4.512 4.470 0.002 0.000 0.227 167 S C 0.399 175.102 174.600 0.173 0.000 0.986 167 S CA 0.040 58.316 58.200 0.126 0.000 0.929 167 S CB -0.032 63.218 63.200 0.083 0.000 0.769 167 S HN 0.797 nan 8.310 nan 0.000 0.529 168 E N 0.499 120.783 120.200 0.140 0.000 2.272 168 E HA 0.520 4.871 4.350 0.002 0.000 0.269 168 E C -1.274 175.425 176.600 0.165 0.000 0.877 168 E CA -0.852 55.634 56.400 0.144 0.000 0.755 168 E CB 1.356 31.118 29.700 0.103 0.000 1.192 168 E HN 0.245 nan 8.360 nan 0.000 0.422 169 R N 2.568 123.192 120.500 0.207 0.000 2.686 169 R HA 0.329 4.670 4.340 0.002 0.000 0.283 169 R C -1.012 175.564 176.300 0.460 0.000 0.978 169 R CA -0.825 55.450 56.100 0.292 0.000 0.897 169 R CB 2.274 32.736 30.300 0.270 0.000 1.192 169 R HN 0.519 nan 8.270 nan 0.000 0.457 170 E N 1.933 122.395 120.200 0.436 0.000 2.199 170 E HA 0.172 4.523 4.350 0.002 0.000 0.269 170 E C -1.042 175.669 176.600 0.184 0.000 0.899 170 E CA -0.685 55.924 56.400 0.349 0.000 0.772 170 E CB 1.910 31.718 29.700 0.180 0.000 1.155 170 E HN 0.586 nan 8.360 nan 0.000 0.408 171 c N 5.634 124.132 118.600 -0.169 0.000 2.520 171 c HA 0.210 4.781 4.570 0.002 0.000 0.369 171 c C 0.256 174.253 174.090 -0.155 0.000 1.244 171 c CA -0.257 55.675 56.329 -0.661 0.000 1.677 171 c CB -1.109 40.837 42.510 -0.939 0.000 2.324 171 c HN 0.712 nan 8.230 nan 0.000 0.557 172 Q N 3.570 123.285 119.800 -0.142 0.000 2.318 172 Q HA 0.299 4.640 4.340 0.002 0.000 0.222 172 Q C 1.495 177.392 176.000 -0.172 0.000 1.003 172 Q CA 0.158 55.942 55.803 -0.033 0.000 0.936 172 Q CB 0.708 29.422 28.738 -0.039 0.000 1.204 172 Q HN 0.888 nan 8.270 nan 0.000 0.524 173 G N 1.389 109.969 108.800 -0.368 0.000 2.475 173 G HA2 -0.297 3.664 3.960 0.002 0.000 0.220 173 G HA3 -0.297 3.664 3.960 0.002 0.000 0.220 173 G C 0.976 175.768 174.900 -0.180 0.000 1.125 173 G CA 1.106 45.780 45.100 -0.710 0.000 0.755 173 G HN 0.769 nan 8.290 nan 0.000 0.565 174 N N 0.479 119.095 118.700 -0.139 0.000 2.521 174 N HA 0.161 4.902 4.740 0.002 0.000 0.188 174 N C 1.480 176.848 175.510 -0.238 0.000 1.146 174 N CA 0.880 53.851 53.050 -0.132 0.000 0.893 174 N CB -0.448 37.980 38.487 -0.098 0.000 0.975 174 N HN 0.569 nan 8.380 nan 0.000 0.451 175 G N -0.901 107.690 108.800 -0.347 0.000 2.143 175 G HA2 -0.232 3.729 3.960 0.002 0.000 0.248 175 G HA3 -0.232 3.729 3.960 0.002 0.000 0.248 175 G C -0.530 174.150 174.900 -0.367 0.000 0.991 175 G CA 0.362 45.124 45.100 -0.564 0.000 0.689 175 G HN 0.331 nan 8.290 nan 0.000 0.522 176 V N -0.125 119.627 119.914 -0.269 0.000 2.459 176 V HA 0.628 4.749 4.120 0.002 0.000 0.295 176 V C 0.424 176.414 176.094 -0.172 0.000 1.029 176 V CA -1.146 61.055 62.300 -0.164 0.000 0.874 176 V CB 1.178 32.961 31.823 -0.066 0.000 0.985 176 V HN 0.310 nan 8.190 nan 0.000 0.438 177 W N 3.036 124.329 121.300 -0.012 0.000 2.210 177 W HA 0.383 5.043 4.660 0.001 0.000 0.330 177 W C 1.194 177.723 176.519 0.017 0.000 1.334 177 W CA 0.123 57.477 57.345 0.015 0.000 1.227 177 W CB 0.619 30.083 29.460 0.008 0.000 1.178 177 W HN 0.741 nan 8.180 nan 0.000 0.560 178 S N 3.023 118.878 115.700 0.258 0.000 2.589 178 S HA 0.662 5.133 4.470 0.002 0.000 0.265 178 S C 0.888 175.582 174.600 0.156 0.000 1.342 178 S CA 0.001 58.298 58.200 0.163 0.000 1.005 178 S CB 0.792 64.075 63.200 0.137 0.000 0.909 178 S HN 1.415 nan 8.310 nan 0.000 0.555 179 G N 0.848 109.707 108.800 0.098 0.000 2.539 179 G HA2 -0.010 3.951 3.960 0.002 0.000 0.256 179 G HA3 -0.010 3.951 3.960 0.002 0.000 0.256 179 G C -0.010 174.920 174.900 0.050 0.000 1.233 179 G CA 0.386 45.527 45.100 0.069 0.000 0.936 179 G HN 2.261 nan 8.290 nan 0.000 0.571 180 T N -2.409 112.157 114.554 0.020 0.000 2.906 180 T HA 0.647 4.998 4.350 0.002 0.000 0.295 180 T C -0.185 174.475 174.700 -0.066 0.000 1.061 180 T CA 0.411 62.504 62.100 -0.012 0.000 1.000 180 T CB 2.302 71.161 68.868 -0.015 0.000 1.103 180 T HN 1.079 nan 8.240 nan 0.000 0.486 181 E N 3.044 123.184 120.200 -0.099 0.000 2.417 181 E HA 0.154 4.505 4.350 0.002 0.000 0.261 181 E C -2.026 174.434 176.600 -0.233 0.000 1.000 181 E CA -1.524 54.754 56.400 -0.203 0.000 0.919 181 E CB 0.387 29.980 29.700 -0.177 0.000 0.955 181 E HN 0.384 nan 8.360 nan 0.000 0.455 182 P HA 0.164 nan 4.420 nan 0.000 0.275 182 P C -0.712 176.447 177.300 -0.236 0.000 1.227 182 P CA -0.125 62.800 63.100 -0.292 0.000 0.781 182 P CB 0.780 32.254 31.700 -0.378 0.000 0.906 183 I N 2.315 122.813 120.570 -0.119 0.000 2.545 183 I HA 0.242 4.413 4.170 0.002 0.000 0.292 183 I C -0.193 175.913 176.117 -0.019 0.000 1.040 183 I CA -0.793 60.469 61.300 -0.063 0.000 1.068 183 I CB 1.751 39.731 38.000 -0.034 0.000 1.251 183 I HN 0.325 nan 8.210 nan 0.000 0.424 184 c N 5.899 124.501 118.600 0.004 0.000 2.303 184 c HA 0.600 5.171 4.570 0.002 0.000 0.326 184 c C 0.586 174.694 174.090 0.029 0.000 1.285 184 c CA -0.739 55.602 56.329 0.021 0.000 1.675 184 c CB 0.768 43.294 42.510 0.027 0.000 2.289 184 c HN 0.678 nan 8.230 nan 0.000 0.512 185 R N 1.723 122.242 120.500 0.032 0.000 2.778 185 R HA 0.404 4.745 4.340 0.002 0.000 0.277 185 R C -0.616 175.633 176.300 -0.085 0.000 0.977 185 R CA -0.719 55.380 56.100 -0.002 0.000 0.950 185 R CB 1.045 31.376 30.300 0.053 0.000 1.165 185 R HN 0.648 nan 8.270 nan 0.000 0.474 186 Q N 2.948 122.596 119.800 -0.253 0.000 2.315 186 Q HA 0.004 4.345 4.340 0.002 0.000 0.289 186 Q C -1.552 174.139 176.000 -0.515 0.000 1.044 186 Q CA -1.040 54.421 55.803 -0.570 0.000 0.920 186 Q CB 0.491 28.489 28.738 -1.234 0.000 1.214 186 Q HN 0.409 nan 8.270 nan 0.000 0.392 187 P HA -0.180 nan 4.420 nan 0.000 0.218 187 P C 0.968 178.141 177.300 -0.211 0.000 1.149 187 P CA 1.551 64.530 63.100 -0.201 0.000 0.817 187 P CB -0.176 31.434 31.700 -0.151 0.000 0.785 188 Y N 0.295 120.409 120.300 -0.311 0.000 2.497 188 Y HA -0.026 4.525 4.550 0.001 0.000 0.292 188 Y C 2.391 177.847 175.900 -0.740 0.000 1.137 188 Y CA 0.783 58.570 58.100 -0.521 0.000 1.285 188 Y CB -1.918 35.942 38.460 -0.999 0.000 0.991 188 Y HN -0.025 nan 8.280 nan 0.000 0.556 189 S N -0.332 114.943 115.700 -0.708 0.000 2.419 189 S HA -0.268 4.203 4.470 0.002 0.000 0.233 189 S C 1.346 175.531 174.600 -0.691 0.000 1.016 189 S CA 0.970 58.643 58.200 -0.878 0.000 0.974 189 S CB -1.215 61.726 63.200 -0.430 0.000 0.786 189 S HN 0.623 nan 8.310 nan 0.000 0.492 190 Y N 1.928 122.025 120.300 -0.338 0.000 2.632 190 Y HA 0.112 4.663 4.550 0.001 0.000 0.301 190 Y C 1.706 177.528 175.900 -0.130 0.000 1.172 190 Y CA 0.578 58.575 58.100 -0.173 0.000 1.328 190 Y CB -0.114 38.271 38.460 -0.126 0.000 1.016 190 Y HN 0.329 nan 8.280 nan 0.000 0.529 191 D N -0.729 119.590 120.400 -0.135 0.000 2.348 191 D HA -0.022 4.619 4.640 0.002 0.000 0.211 191 D C -0.148 176.178 176.300 0.042 0.000 0.998 191 D CA 0.374 54.347 54.000 -0.045 0.000 0.873 191 D CB 0.016 40.799 40.800 -0.029 0.000 0.925 191 D HN 0.070 nan 8.370 nan 0.000 0.524 192 F N 3.029 122.996 119.950 0.028 0.000 2.495 192 F HA 0.197 4.725 4.527 0.001 0.000 0.365 192 F C -1.030 174.766 175.800 -0.008 0.000 1.090 192 F CA -2.536 55.469 58.000 0.009 0.000 1.235 192 F CB -0.380 38.605 39.000 -0.024 0.000 1.119 192 F HN -0.117 nan 8.300 nan 0.000 0.562 193 P HA 0.170 nan 4.420 nan 0.000 0.289 193 P C -0.525 176.816 177.300 0.069 0.000 1.299 193 P CA -0.411 62.752 63.100 0.106 0.000 0.766 193 P CB 0.889 32.637 31.700 0.080 0.000 1.226 194 E N -0.095 120.128 120.200 0.038 0.000 2.319 194 E HA 0.130 4.481 4.350 0.002 0.000 0.268 194 E C -0.088 176.515 176.600 0.004 0.000 1.050 194 E CA -0.137 56.272 56.400 0.015 0.000 0.878 194 E CB -0.082 29.625 29.700 0.011 0.000 1.066 194 E HN 0.413 nan 8.360 nan 0.000 0.406 195 D N -0.149 120.245 120.400 -0.010 0.000 2.716 195 D HA -0.130 4.511 4.640 0.002 0.000 0.239 195 D C -0.587 175.702 176.300 -0.018 0.000 1.125 195 D CA 0.396 54.387 54.000 -0.015 0.000 0.681 195 D CB -1.585 39.211 40.800 -0.008 0.000 1.070 195 D HN 0.032 nan 8.370 nan 0.000 0.432 196 V N 0.039 119.935 119.914 -0.030 0.000 2.509 196 V HA 0.600 4.721 4.120 0.002 0.000 0.284 196 V C 1.307 177.376 176.094 -0.042 0.000 1.047 196 V CA -0.343 61.937 62.300 -0.033 0.000 0.952 196 V CB 1.705 33.501 31.823 -0.045 0.000 0.988 196 V HN 0.410 nan 8.190 nan 0.000 0.469 197 A N 0.000 122.800 122.820 -0.033 0.000 2.254 197 A HA 0.000 4.321 4.320 0.002 0.000 0.244 197 A CA 0.000 52.017 52.037 -0.034 0.000 0.836 197 A CB 0.000 18.984 19.000 -0.027 0.000 0.831 197 A HN 0.000 nan 8.150 nan 0.000 0.486