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 3edg_1_A DATA FIRST_RESID 1 DATA SEQUENCE AATSRPERVW PDGVIPFVIG NFTGSQRAVF RQAMRHWEKH TcVTFLERTD DATA SEQUENCE EDSYIVFTYR PcGXXSYVGR RGGPQAISIX GKNcDKFGIV VHELGHVVGF DATA SEQUENCE WHEHTRPDRD RHVSIVRENI QPGQEYNFLK MQEVESLGET YDFDSIMHYA DATA SEQUENCE RNTFSRGXIF LDTIVPKEXK PPIGQRXXXT RLSKGDIAQA RKLYKXXcPA VARS RESID RESNAME ATOMNAME SS_SHIFT SHIFT RC_SHIFT HM_SHIFT EF_SHIFT SIGMA FORMAT %4d %4s %4s %9.3f %9.3f %9.3f %9.3f %9.3f %9.3f 1 A HA 0.000 nan 4.320 nan 0.000 0.244 1 A C 0.000 177.771 177.584 0.312 0.000 1.274 1 A CA 0.000 52.164 52.037 0.211 0.000 0.836 1 A CB 0.000 19.115 19.000 0.191 0.000 0.831 2 A N 0.715 123.655 122.820 0.201 0.000 2.450 2 A HA 0.605 3.742 4.320 -1.970 0.000 0.255 2 A C 0.807 178.380 177.584 -0.018 0.000 1.096 2 A CA 0.808 52.782 52.037 -0.105 0.000 0.778 2 A CB 0.011 18.936 19.000 -0.125 0.000 1.031 2 A HN 1.391 nan 8.150 nan 0.000 0.494 3 T N 1.337 115.846 114.554 -0.076 0.000 2.946 3 T HA 0.157 3.325 4.350 -1.970 0.000 0.311 3 T C 1.479 176.160 174.700 -0.032 0.000 1.063 3 T CA 0.545 62.671 62.100 0.044 0.000 1.139 3 T CB 0.104 68.960 68.868 -0.020 0.000 0.994 3 T HN 1.208 nan 8.240 nan 0.000 0.547 4 S N 4.284 119.985 115.700 0.002 0.000 2.558 4 S HA 0.171 3.459 4.470 -1.970 0.000 0.217 4 S C 0.640 175.214 174.600 -0.044 0.000 0.975 4 S CA -0.372 57.810 58.200 -0.031 0.000 0.912 4 S CB 0.146 63.333 63.200 -0.022 0.000 0.776 4 S HN 0.588 nan 8.310 nan 0.000 0.526 5 R N 2.350 122.826 120.500 -0.039 0.000 2.210 5 R HA 0.339 3.497 4.340 -1.970 0.000 0.338 5 R C -2.240 174.010 176.300 -0.084 0.000 1.062 5 R CA -2.495 53.577 56.100 -0.047 0.000 0.902 5 R CB 0.113 30.401 30.300 -0.021 0.000 1.050 5 R HN 0.176 nan 8.270 nan 0.000 0.461 6 P HA -0.163 nan 4.420 nan 0.000 0.220 6 P C 1.018 178.243 177.300 -0.126 0.000 1.148 6 P CA 0.978 64.012 63.100 -0.111 0.000 0.803 6 P CB 0.346 31.994 31.700 -0.087 0.000 0.782 7 E N 0.350 120.484 120.200 -0.109 0.000 2.418 7 E HA -0.140 3.028 4.350 -1.970 0.000 0.197 7 E C 1.528 178.019 176.600 -0.182 0.000 1.026 7 E CA 0.822 57.145 56.400 -0.128 0.000 0.862 7 E CB -0.568 29.072 29.700 -0.101 0.000 0.799 7 E HN 0.287 nan 8.360 nan 0.000 0.518 8 R N 0.747 121.146 120.500 -0.169 0.000 2.299 8 R HA 0.156 3.313 4.340 -1.970 0.000 0.197 8 R C 0.252 176.391 176.300 -0.267 0.000 0.971 8 R CA 0.076 56.050 56.100 -0.210 0.000 1.030 8 R CB 0.396 30.616 30.300 -0.133 0.000 0.932 8 R HN -0.028 nan 8.270 nan 0.000 0.477 9 V N 1.661 121.429 119.914 -0.242 0.000 2.455 9 V HA 0.021 2.959 4.120 -1.970 0.000 0.273 9 V C -0.201 175.842 176.094 -0.086 0.000 1.045 9 V CA -0.602 61.558 62.300 -0.235 0.000 0.976 9 V CB 0.344 31.927 31.823 -0.401 0.000 0.993 9 V HN 0.181 nan 8.190 nan 0.000 0.475 10 W N 6.953 128.324 121.300 0.117 0.000 2.397 10 W HA 0.259 3.722 4.660 -1.996 0.000 0.327 10 W C -1.990 174.594 176.519 0.108 0.000 1.421 10 W CA -1.802 55.606 57.345 0.105 0.000 1.288 10 W CB -0.537 28.968 29.460 0.076 0.000 1.312 10 W HN 0.373 nan 8.180 nan 0.000 0.559 11 P HA -0.111 nan 4.420 nan 0.000 0.264 11 P C 0.050 177.446 177.300 0.160 0.000 1.193 11 P CA 0.769 63.946 63.100 0.128 0.000 0.763 11 P CB 0.515 32.258 31.700 0.071 0.000 0.810 12 D N 2.575 123.056 120.400 0.135 0.000 3.039 12 D HA -0.210 3.248 4.640 -1.970 0.000 0.222 12 D C 1.109 177.495 176.300 0.143 0.000 1.179 12 D CA 1.854 55.927 54.000 0.121 0.000 0.880 12 D CB -1.734 39.111 40.800 0.075 0.000 1.115 12 D HN 0.798 nan 8.370 nan 0.000 0.416 13 G N -1.363 107.589 108.800 0.253 0.000 2.168 13 G HA2 -0.336 2.442 3.960 -1.970 0.000 0.263 13 G HA3 -0.336 2.442 3.960 -1.970 0.000 0.263 13 G C 0.368 175.199 174.900 -0.116 0.000 0.977 13 G CA 0.385 45.535 45.100 0.084 0.000 0.659 13 G HN 0.615 nan 8.290 nan 0.000 0.533 14 V N 1.598 121.512 119.914 -0.001 0.000 2.432 14 V HA 0.512 3.450 4.120 -1.970 0.000 0.271 14 V C 0.722 176.733 176.094 -0.138 0.000 1.046 14 V CA -0.098 62.155 62.300 -0.078 0.000 0.945 14 V CB 1.348 33.182 31.823 0.018 0.000 0.992 14 V HN 0.304 nan 8.190 nan 0.000 0.471 15 I N 7.693 128.012 120.570 -0.419 0.000 2.464 15 I HA 0.343 3.331 4.170 -1.970 0.000 0.277 15 I C -2.523 173.466 176.117 -0.213 0.000 1.040 15 I CA -1.950 58.932 61.300 -0.696 0.000 1.153 15 I CB 1.868 39.105 38.000 -1.271 0.000 1.274 15 I HN 0.427 nan 8.210 nan 0.000 0.469 16 P HA 0.234 nan 4.420 nan 0.000 0.271 16 P C -0.940 176.495 177.300 0.225 0.000 1.218 16 P CA 0.058 63.212 63.100 0.089 0.000 0.780 16 P CB 0.446 32.194 31.700 0.080 0.000 0.901 17 F N 0.078 120.103 119.950 0.124 0.000 2.626 17 F HA 0.781 4.129 4.527 -1.965 0.000 0.311 17 F C -1.813 174.103 175.800 0.194 0.000 1.088 17 F CA -1.405 56.716 58.000 0.202 0.000 0.949 17 F CB 0.944 40.111 39.000 0.279 0.000 1.322 17 F HN 0.014 nan 8.300 nan 0.000 0.461 18 V N 3.303 123.450 119.914 0.388 0.000 2.656 18 V HA 0.466 3.404 4.120 -1.970 0.000 0.307 18 V C -0.311 176.119 176.094 0.561 0.000 1.051 18 V CA -0.824 61.657 62.300 0.301 0.000 0.893 18 V CB 2.032 34.015 31.823 0.267 0.000 0.999 18 V HN 0.751 nan 8.190 nan 0.000 0.426 19 I N 3.632 124.497 120.570 0.493 0.000 2.321 19 I HA 0.444 3.432 4.170 -1.970 0.000 0.291 19 I C 1.269 177.647 176.117 0.435 0.000 0.998 19 I CA 0.070 61.665 61.300 0.492 0.000 1.227 19 I CB 1.453 39.681 38.000 0.381 0.000 1.368 19 I HN 0.782 nan 8.210 nan 0.000 0.466 20 G N 3.630 112.743 108.800 0.522 0.000 2.751 20 G HA2 -0.116 2.662 3.960 -1.970 0.000 0.142 20 G HA3 -0.116 2.662 3.960 -1.970 0.000 0.142 20 G C 0.662 175.788 174.900 0.377 0.000 1.783 20 G CA 0.270 45.617 45.100 0.411 0.000 1.018 20 G HN 0.765 nan 8.290 nan 0.000 0.474 21 N N -2.174 116.395 118.700 -0.218 0.000 2.732 21 N HA -0.171 3.387 4.740 -1.970 0.000 0.250 21 N C -0.390 174.881 175.510 -0.399 0.000 1.097 21 N CA 0.829 53.619 53.050 -0.433 0.000 0.812 21 N CB -1.268 36.729 38.487 -0.816 0.000 1.148 21 N HN 0.278 nan 8.380 nan 0.000 0.572 22 F N -0.341 119.665 119.950 0.092 0.000 2.440 22 F HA 0.406 3.753 4.527 -1.968 0.000 0.328 22 F C 1.541 177.360 175.800 0.033 0.000 1.070 22 F CA -0.293 57.783 58.000 0.128 0.000 1.011 22 F CB 1.063 40.179 39.000 0.192 0.000 1.226 22 F HN -0.065 nan 8.300 nan 0.000 0.491 23 T N -1.457 113.232 114.554 0.225 0.000 2.849 23 T HA 0.310 3.478 4.350 -1.970 0.000 0.284 23 T C 1.282 175.995 174.700 0.022 0.000 1.004 23 T CA -0.275 61.877 62.100 0.086 0.000 1.021 23 T CB 1.331 70.231 68.868 0.052 0.000 1.013 23 T HN 0.724 nan 8.240 nan 0.000 0.527 24 G N 0.688 109.485 108.800 -0.005 0.000 2.442 24 G HA2 -0.249 2.529 3.960 -1.970 0.000 0.219 24 G HA3 -0.249 2.529 3.960 -1.970 0.000 0.219 24 G C 1.824 176.664 174.900 -0.100 0.000 1.141 24 G CA 1.138 46.213 45.100 -0.042 0.000 0.763 24 G HN 0.991 nan 8.290 nan 0.000 0.554 25 S N 0.119 115.764 115.700 -0.091 0.000 2.368 25 S HA -0.140 3.148 4.470 -1.970 0.000 0.224 25 S C 2.197 176.660 174.600 -0.228 0.000 1.029 25 S CA 1.548 59.674 58.200 -0.123 0.000 0.988 25 S CB -0.437 62.716 63.200 -0.078 0.000 0.838 25 S HN 0.535 nan 8.310 nan 0.000 0.462 26 Q N 0.948 120.589 119.800 -0.264 0.000 2.084 26 Q HA -0.008 3.150 4.340 -1.970 0.000 0.202 26 Q C 2.623 177.921 176.000 -1.170 0.000 0.978 26 Q CA 1.321 56.785 55.803 -0.564 0.000 0.844 26 Q CB -0.193 28.348 28.738 -0.329 0.000 0.898 26 Q HN 0.591 nan 8.270 nan 0.000 0.426 27 R N 0.161 120.192 120.500 -0.781 0.000 2.096 27 R HA -0.106 3.052 4.340 -1.970 0.000 0.235 27 R C 2.261 178.258 176.300 -0.506 0.000 1.127 27 R CA 1.126 56.805 56.100 -0.702 0.000 0.968 27 R CB -0.378 29.791 30.300 -0.219 0.000 0.861 27 R HN 0.198 nan 8.270 nan 0.000 0.440 28 A N 0.802 123.417 122.820 -0.343 0.000 1.933 28 A HA -0.101 3.037 4.320 -1.970 0.000 0.218 28 A C 2.363 179.817 177.584 -0.218 0.000 1.175 28 A CA 1.256 53.163 52.037 -0.217 0.000 0.628 28 A CB -0.431 18.481 19.000 -0.147 0.000 0.814 28 A HN 0.109 nan 8.150 nan 0.000 0.444 29 V N -0.657 119.076 119.914 -0.302 0.000 2.343 29 V HA -0.232 2.706 4.120 -1.970 0.000 0.247 29 V C 2.337 178.379 176.094 -0.087 0.000 1.051 29 V CA 1.935 64.144 62.300 -0.152 0.000 1.036 29 V CB -1.042 30.693 31.823 -0.147 0.000 0.654 29 V HN 0.554 nan 8.190 nan 0.000 0.451 30 F N 0.859 120.614 119.950 -0.325 0.000 2.134 30 F HA -0.111 3.238 4.527 -1.963 0.000 0.299 30 F C 2.542 178.033 175.800 -0.515 0.000 1.097 30 F CA 1.125 58.773 58.000 -0.587 0.000 1.264 30 F CB -1.144 37.153 39.000 -1.171 0.000 1.001 30 F HN 0.095 nan 8.300 nan 0.000 0.479 31 R N 0.077 120.446 120.500 -0.218 0.000 2.092 31 R HA -0.145 3.013 4.340 -1.970 0.000 0.231 31 R C 2.098 178.353 176.300 -0.075 0.000 1.119 31 R CA 1.252 57.235 56.100 -0.195 0.000 0.970 31 R CB -0.556 29.667 30.300 -0.128 0.000 0.864 31 R HN 0.393 nan 8.270 nan 0.000 0.440 32 Q N 0.274 120.078 119.800 0.008 0.000 2.084 32 Q HA -0.119 3.039 4.340 -1.970 0.000 0.202 32 Q C 2.207 178.392 176.000 0.309 0.000 0.978 32 Q CA 1.737 57.631 55.803 0.152 0.000 0.844 32 Q CB -0.157 28.686 28.738 0.175 0.000 0.898 32 Q HN 0.361 nan 8.270 nan 0.000 0.426 33 A N 0.574 123.502 122.820 0.179 0.000 1.898 33 A HA -0.173 2.965 4.320 -1.970 0.000 0.216 33 A C 2.054 179.680 177.584 0.070 0.000 1.181 33 A CA 1.320 53.350 52.037 -0.012 0.000 0.620 33 A CB -0.458 18.453 19.000 -0.148 0.000 0.819 33 A HN 0.289 nan 8.150 nan 0.000 0.442 34 M N -1.228 118.281 119.600 -0.152 0.000 2.117 34 M HA -0.153 3.145 4.480 -1.970 0.000 0.262 34 M C 2.388 178.741 176.300 0.089 0.000 1.065 34 M CA 1.585 56.665 55.300 -0.366 0.000 1.114 34 M CB -0.325 31.766 32.600 -0.848 0.000 1.361 34 M HN 0.332 nan 8.290 nan 0.000 0.408 35 R N -1.036 119.524 120.500 0.100 0.000 2.120 35 R HA -0.155 3.003 4.340 -1.970 0.000 0.234 35 R C 2.282 178.715 176.300 0.221 0.000 1.123 35 R CA 1.110 57.304 56.100 0.156 0.000 0.975 35 R CB -0.556 29.809 30.300 0.109 0.000 0.866 35 R HN 0.531 nan 8.270 nan 0.000 0.446 36 H N -0.645 118.539 119.070 0.189 0.000 2.321 36 H HA -0.181 3.187 4.556 -1.980 0.000 0.300 36 H C 1.585 177.013 175.328 0.166 0.000 1.087 36 H CA 1.778 57.942 56.048 0.193 0.000 1.319 36 H CB -0.070 29.852 29.762 0.266 0.000 1.379 36 H HN 0.267 nan 8.280 nan 0.000 0.501 37 W N 1.617 122.988 121.300 0.119 0.000 2.338 37 W HA -0.139 3.307 4.660 -2.024 0.000 0.304 37 W C 2.649 179.207 176.519 0.065 0.000 1.212 37 W CA 1.411 58.809 57.345 0.087 0.000 1.264 37 W CB -0.043 29.555 29.460 0.231 0.000 1.142 37 W HN 0.387 nan 8.180 nan 0.000 0.512 38 E N -0.071 120.325 120.200 0.328 0.000 2.150 38 E HA -0.216 2.952 4.350 -1.970 0.000 0.193 38 E C 1.978 178.605 176.600 0.045 0.000 0.985 38 E CA 1.036 57.545 56.400 0.181 0.000 0.814 38 E CB -0.245 29.568 29.700 0.187 0.000 0.752 38 E HN 0.241 nan 8.360 nan 0.000 0.466 39 K N 0.363 120.736 120.400 -0.045 0.000 2.057 39 K HA -0.183 2.955 4.320 -1.970 0.000 0.207 39 K C 1.341 177.736 176.600 -0.342 0.000 1.049 39 K CA 1.539 57.681 56.287 -0.242 0.000 0.931 39 K CB 0.007 32.267 32.500 -0.400 0.000 0.714 39 K HN 0.236 nan 8.250 nan 0.000 0.440 40 H N -1.064 117.945 119.070 -0.102 0.000 2.654 40 H HA 0.094 3.467 4.556 -1.971 0.000 0.264 40 H C 0.191 175.489 175.328 -0.049 0.000 0.954 40 H CA 0.745 56.719 56.048 -0.124 0.000 1.199 40 H CB 0.923 30.516 29.762 -0.282 0.000 1.446 40 H HN 0.274 nan 8.280 nan 0.000 0.516 41 T N -2.691 111.925 114.554 0.104 0.000 2.838 41 T HA 0.166 3.334 4.350 -1.970 0.000 0.292 41 T C 1.064 175.810 174.700 0.077 0.000 1.113 41 T CA -0.461 61.713 62.100 0.123 0.000 1.008 41 T CB 1.058 70.058 68.868 0.221 0.000 1.259 41 T HN 0.248 nan 8.240 nan 0.000 0.520 42 c N 1.239 119.874 118.600 0.058 0.000 2.613 42 c HA 0.566 3.954 4.570 -1.970 0.000 0.273 42 c C 1.093 175.145 174.090 -0.063 0.000 1.304 42 c CA -0.194 56.147 56.329 0.020 0.000 1.702 42 c CB -2.172 40.370 42.510 0.054 0.000 1.792 42 c HN 0.842 nan 8.230 nan 0.000 0.588 43 V N 1.796 121.617 119.914 -0.154 0.000 2.811 43 V HA 0.632 3.570 4.120 -1.970 0.000 0.302 43 V C 0.109 176.032 176.094 -0.285 0.000 1.063 43 V CA 0.851 62.932 62.300 -0.365 0.000 1.088 43 V CB 0.553 31.995 31.823 -0.634 0.000 0.982 43 V HN 0.653 nan 8.190 nan 0.000 0.485 44 T N 1.847 116.169 114.554 -0.387 0.000 2.893 44 T HA 0.732 3.900 4.350 -1.970 0.000 0.293 44 T C -0.984 173.459 174.700 -0.428 0.000 1.027 44 T CA -0.424 61.529 62.100 -0.244 0.000 0.988 44 T CB 1.424 70.245 68.868 -0.078 0.000 1.043 44 T HN 0.512 nan 8.240 nan 0.000 0.461 45 F N 1.866 121.819 119.950 0.006 0.000 2.427 45 F HA 0.693 4.024 4.527 -1.992 0.000 0.346 45 F C -0.292 175.679 175.800 0.285 0.000 1.120 45 F CA -1.178 56.877 58.000 0.091 0.000 1.033 45 F CB 1.802 40.776 39.000 -0.042 0.000 1.126 45 F HN 0.490 nan 8.300 nan 0.000 0.462 46 L N 4.026 125.515 121.223 0.443 0.000 2.356 46 L HA 0.461 3.619 4.340 -1.970 0.000 0.277 46 L C -0.333 176.486 176.870 -0.084 0.000 0.996 46 L CA -0.543 54.418 54.840 0.202 0.000 0.822 46 L CB 1.267 43.364 42.059 0.065 0.000 1.256 46 L HN 0.439 nan 8.230 nan 0.000 0.413 47 E N 4.674 124.701 120.200 -0.287 0.000 2.480 47 E HA -0.012 3.156 4.350 -1.970 0.000 0.258 47 E C -0.181 176.177 176.600 -0.403 0.000 0.984 47 E CA 0.001 55.999 56.400 -0.671 0.000 0.930 47 E CB 0.442 29.923 29.700 -0.365 0.000 0.936 47 E HN 0.405 nan 8.360 nan 0.000 0.466 48 R N 2.477 122.701 120.500 -0.459 0.000 2.537 48 R HA 0.001 3.159 4.340 -1.970 0.000 0.280 48 R C 0.738 176.873 176.300 -0.276 0.000 1.058 48 R CA 0.626 56.522 56.100 -0.339 0.000 1.057 48 R CB 0.504 30.503 30.300 -0.501 0.000 0.973 48 R HN 0.693 nan 8.270 nan 0.000 0.438 49 T N -0.551 113.881 114.554 -0.205 0.000 3.499 49 T HA 0.019 3.187 4.350 -1.970 0.000 0.227 49 T C 0.783 175.394 174.700 -0.148 0.000 0.946 49 T CA 0.372 62.382 62.100 -0.150 0.000 1.368 49 T CB -0.026 68.785 68.868 -0.095 0.000 1.227 49 T HN 0.650 nan 8.240 nan 0.000 0.398 50 D N 0.539 120.875 120.400 -0.106 0.000 2.540 50 D HA 0.199 3.657 4.640 -1.970 0.000 0.229 50 D C -0.332 175.942 176.300 -0.043 0.000 1.250 50 D CA -0.369 53.587 54.000 -0.074 0.000 0.817 50 D CB -0.472 40.305 40.800 -0.039 0.000 1.060 50 D HN 0.392 nan 8.370 nan 0.000 0.508 51 E N 0.841 121.010 120.200 -0.051 0.000 2.414 51 E HA 0.075 3.243 4.350 -1.970 0.000 0.263 51 E C 0.475 177.155 176.600 0.134 0.000 1.000 51 E CA 0.133 56.558 56.400 0.042 0.000 0.914 51 E CB 1.156 30.904 29.700 0.079 0.000 0.948 51 E HN 0.015 nan 8.360 nan 0.000 0.444 52 D N 1.239 121.728 120.400 0.149 0.000 2.149 52 D HA -0.064 3.394 4.640 -1.970 0.000 0.201 52 D C -0.286 176.172 176.300 0.264 0.000 0.972 52 D CA 0.851 54.958 54.000 0.179 0.000 0.835 52 D CB 0.417 41.265 40.800 0.080 0.000 0.966 52 D HN 0.234 nan 8.370 nan 0.000 0.476 53 S N -0.868 114.989 115.700 0.262 0.000 2.473 53 S HA 0.564 3.852 4.470 -1.970 0.000 0.307 53 S C -1.117 173.784 174.600 0.501 0.000 1.094 53 S CA -0.725 57.603 58.200 0.214 0.000 1.070 53 S CB 1.168 64.388 63.200 0.032 0.000 1.019 53 S HN 0.315 nan 8.310 nan 0.000 0.480 54 Y N 0.163 120.631 120.300 0.280 0.000 2.702 54 Y HA 0.650 4.018 4.550 -1.969 0.000 0.336 54 Y C -1.177 174.837 175.900 0.189 0.000 1.203 54 Y CA -1.722 56.523 58.100 0.242 0.000 1.072 54 Y CB 0.342 38.871 38.460 0.114 0.000 1.327 54 Y HN 0.621 nan 8.280 nan 0.000 0.456 55 I N 0.520 121.211 120.570 0.202 0.000 2.488 55 I HA 0.880 3.868 4.170 -1.970 0.000 0.299 55 I C -1.215 174.944 176.117 0.070 0.000 0.984 55 I CA -1.275 60.032 61.300 0.011 0.000 1.250 55 I CB 1.893 39.800 38.000 -0.155 0.000 1.389 55 I HN 0.437 nan 8.210 nan 0.000 0.488 56 V N 5.343 125.216 119.914 -0.068 0.000 2.443 56 V HA 0.341 3.279 4.120 -1.970 0.000 0.293 56 V C -0.526 175.523 176.094 -0.075 0.000 1.021 56 V CA -0.344 61.991 62.300 0.059 0.000 0.848 56 V CB 1.136 33.023 31.823 0.106 0.000 0.998 56 V HN 0.534 nan 8.190 nan 0.000 0.424 57 F N 2.678 122.634 119.950 0.010 0.000 2.494 57 F HA 0.378 3.726 4.527 -1.965 0.000 0.369 57 F C 1.059 176.973 175.800 0.189 0.000 1.098 57 F CA 0.468 58.367 58.000 -0.168 0.000 1.154 57 F CB 0.604 39.223 39.000 -0.636 0.000 1.103 57 F HN 0.375 nan 8.300 nan 0.000 0.549 58 T N 3.910 118.681 114.554 0.362 0.000 2.812 58 T HA 0.149 3.317 4.350 -1.970 0.000 0.282 58 T C -1.027 173.945 174.700 0.452 0.000 0.990 58 T CA -0.573 61.755 62.100 0.379 0.000 0.960 58 T CB 0.512 69.487 68.868 0.178 0.000 0.948 58 T HN 0.356 nan 8.240 nan 0.000 0.438 59 Y N 4.505 124.891 120.300 0.143 0.000 2.587 59 Y HA 0.429 3.799 4.550 -1.967 0.000 0.344 59 Y C 0.530 176.446 175.900 0.026 0.000 1.061 59 Y CA 0.419 58.484 58.100 -0.058 0.000 1.370 59 Y CB 0.131 38.304 38.460 -0.478 0.000 1.163 59 Y HN 0.543 nan 8.280 nan 0.000 0.527 60 R N 5.055 125.457 120.500 -0.163 0.000 2.712 60 R HA 0.309 3.467 4.340 -1.970 0.000 0.272 60 R C -2.919 173.297 176.300 -0.141 0.000 1.032 60 R CA -2.041 54.017 56.100 -0.070 0.000 0.874 60 R CB 1.753 32.071 30.300 0.031 0.000 1.256 60 R HN 0.402 nan 8.270 nan 0.000 0.468 61 P HA 0.100 nan 4.420 nan 0.000 0.269 61 P C -0.492 176.800 177.300 -0.012 0.000 1.209 61 P CA -0.326 62.745 63.100 -0.048 0.000 0.776 61 P CB 0.397 32.094 31.700 -0.006 0.000 0.876 62 c N 2.500 121.097 118.600 -0.005 0.000 2.679 62 c HA 0.621 4.009 4.570 -1.970 0.000 0.417 62 c C 1.228 175.347 174.090 0.048 0.000 1.302 62 c CA 1.190 57.535 56.329 0.026 0.000 1.973 62 c CB -0.887 41.636 42.510 0.021 0.000 2.715 62 c HN 0.905 nan 8.230 nan 0.000 0.628 67 Y N 2.518 122.720 120.300 -0.164 0.000 2.578 67 Y HA 0.351 3.720 4.550 -1.967 0.000 0.339 67 Y C -0.017 175.707 175.900 -0.292 0.000 1.231 67 Y CA 0.520 58.497 58.100 -0.204 0.000 1.461 67 Y CB 0.501 38.882 38.460 -0.131 0.000 1.323 67 Y HN 0.424 nan 8.280 nan 0.000 0.590 68 V N 6.796 126.179 119.914 -0.885 0.000 2.364 68 V HA 0.558 3.496 4.120 -1.970 0.000 0.272 68 V C 0.561 176.373 176.094 -0.471 0.000 1.036 68 V CA 0.217 62.030 62.300 -0.812 0.000 0.880 68 V CB 0.136 30.928 31.823 -1.718 0.000 0.991 68 V HN 1.196 nan 8.190 nan 0.000 0.460 69 G N 4.936 113.658 108.800 -0.131 0.000 2.741 69 G HA2 -0.226 2.552 3.960 -1.970 0.000 0.222 69 G HA3 -0.226 2.552 3.960 -1.970 0.000 0.222 69 G C -0.216 174.720 174.900 0.061 0.000 1.364 69 G CA -0.132 44.966 45.100 -0.004 0.000 0.866 69 G HN 0.908 nan 8.290 nan 0.000 0.555 70 R N 0.434 120.660 120.500 -0.457 0.000 2.248 70 R HA 0.418 3.576 4.340 -1.970 0.000 0.328 70 R C 1.659 177.672 176.300 -0.477 0.000 1.067 70 R CA 0.163 55.670 56.100 -0.989 0.000 0.924 70 R CB 0.431 29.666 30.300 -1.775 0.000 1.013 70 R HN 0.709 nan 8.270 nan 0.000 0.454 71 R N 3.227 123.406 120.500 -0.535 0.000 2.094 71 R HA -0.000 3.158 4.340 -1.970 0.000 0.214 71 R C 0.840 176.869 176.300 -0.452 0.000 1.174 71 R CA 1.836 57.473 56.100 -0.773 0.000 0.919 71 R CB -0.320 29.225 30.300 -1.259 0.000 0.795 71 R HN 0.894 nan 8.270 nan 0.000 0.465 72 G N -0.697 108.021 108.800 -0.137 0.000 2.143 72 G HA2 -0.083 2.695 3.960 -1.970 0.000 0.249 72 G HA3 -0.083 2.695 3.960 -1.970 0.000 0.249 72 G C 0.283 175.125 174.900 -0.096 0.000 0.981 72 G CA 0.479 45.518 45.100 -0.102 0.000 0.665 72 G HN 1.047 nan 8.290 nan 0.000 0.528 73 G N -1.463 107.272 108.800 -0.108 0.000 2.369 73 G HA2 0.541 3.319 3.960 -1.970 0.000 0.295 73 G HA3 0.541 3.319 3.960 -1.970 0.000 0.295 73 G C -3.046 171.704 174.900 -0.250 0.000 1.298 73 G CA 0.074 45.099 45.100 -0.124 0.000 0.940 73 G HN 0.667 nan 8.290 nan 0.000 0.536 74 P HA 0.321 nan 4.420 nan 0.000 0.272 74 P C -0.849 176.244 177.300 -0.345 0.000 1.230 74 P CA 0.067 62.764 63.100 -0.670 0.000 0.788 74 P CB 0.931 32.147 31.700 -0.807 0.000 0.949 75 Q N 0.087 119.727 119.800 -0.266 0.000 2.347 75 Q HA 0.747 3.905 4.340 -1.970 0.000 0.271 75 Q C -1.530 174.400 176.000 -0.118 0.000 1.064 75 Q CA -1.294 54.414 55.803 -0.158 0.000 0.800 75 Q CB 2.115 30.781 28.738 -0.119 0.000 1.304 75 Q HN 0.401 nan 8.270 nan 0.000 0.438 76 A N 3.660 126.430 122.820 -0.083 0.000 2.306 76 A HA 0.642 3.780 4.320 -1.970 0.000 0.314 76 A C -0.466 177.070 177.584 -0.080 0.000 1.164 76 A CA -0.831 51.166 52.037 -0.067 0.000 0.822 76 A CB 0.492 19.480 19.000 -0.020 0.000 1.130 76 A HN 0.776 nan 8.150 nan 0.000 0.496 77 I N 2.074 122.557 120.570 -0.146 0.000 2.330 77 I HA 0.167 3.155 4.170 -1.970 0.000 0.289 77 I C 0.137 176.228 176.117 -0.043 0.000 1.001 77 I CA -0.098 61.116 61.300 -0.143 0.000 1.193 77 I CB 1.674 39.468 38.000 -0.342 0.000 1.345 77 I HN 0.507 nan 8.210 nan 0.000 0.461 78 S N 7.131 122.841 115.700 0.016 0.000 2.448 78 S HA 0.520 3.808 4.470 -1.970 0.000 0.279 78 S C -0.020 174.629 174.600 0.081 0.000 1.195 78 S CA -0.214 58.021 58.200 0.058 0.000 1.051 78 S CB 0.348 63.577 63.200 0.048 0.000 0.948 78 S HN 0.337 nan 8.310 nan 0.000 0.493 82 K N -0.381 120.047 120.400 0.046 0.000 2.281 82 K HA -0.037 3.101 4.320 -1.970 0.000 0.203 82 K C 1.806 178.437 176.600 0.052 0.000 1.046 82 K CA 1.339 57.672 56.287 0.076 0.000 0.938 82 K CB 0.085 32.628 32.500 0.073 0.000 0.737 82 K HN 0.311 nan 8.250 nan 0.000 0.458 83 N N -0.756 117.963 118.700 0.031 0.000 2.336 83 N HA -0.002 3.556 4.740 -1.970 0.000 0.189 83 N C -0.578 174.946 175.510 0.022 0.000 1.113 83 N CA 0.377 53.438 53.050 0.019 0.000 0.858 83 N CB 0.366 38.855 38.487 0.003 0.000 0.970 83 N HN 0.320 nan 8.380 nan 0.000 0.471 84 c N -1.066 117.563 118.600 0.048 0.000 3.208 84 c HA 0.433 3.821 4.570 -1.970 0.000 0.250 84 c C 0.263 174.416 174.090 0.105 0.000 2.195 84 c CA -0.902 55.462 56.329 0.057 0.000 1.303 84 c CB -0.733 41.806 42.510 0.048 0.000 2.376 84 c HN 0.192 nan 8.230 nan 0.000 0.545 85 D N -0.364 120.106 120.400 0.118 0.000 2.469 85 D HA 0.115 3.573 4.640 -1.970 0.000 0.213 85 D C 0.402 176.781 176.300 0.132 0.000 1.135 85 D CA 0.016 54.119 54.000 0.171 0.000 0.834 85 D CB 0.065 40.978 40.800 0.188 0.000 1.009 85 D HN 0.544 nan 8.370 nan 0.000 0.507 86 K N 0.021 120.480 120.400 0.099 0.000 2.258 86 K HA 0.118 3.256 4.320 -1.970 0.000 0.264 86 K C 0.683 177.368 176.600 0.142 0.000 1.007 86 K CA -0.577 55.772 56.287 0.103 0.000 0.941 86 K CB 1.003 33.552 32.500 0.081 0.000 0.966 86 K HN -0.097 nan 8.250 nan 0.000 0.480 87 F N 1.906 121.856 119.950 -0.001 0.000 2.063 87 F HA -0.275 3.087 4.527 -1.940 0.000 0.298 87 F C 1.826 177.634 175.800 0.015 0.000 1.105 87 F CA 2.412 60.408 58.000 -0.007 0.000 1.215 87 F CB -0.414 38.549 39.000 -0.062 0.000 0.972 87 F HN 0.730 nan 8.300 nan 0.000 0.483 88 G N 0.379 109.224 108.800 0.076 0.000 2.421 88 G HA2 -0.152 2.626 3.960 -1.970 0.000 0.217 88 G HA3 -0.152 2.626 3.960 -1.970 0.000 0.217 88 G C 1.535 176.418 174.900 -0.029 0.000 1.143 88 G CA 0.855 45.925 45.100 -0.049 0.000 0.784 88 G HN 0.384 nan 8.290 nan 0.000 0.541 89 I N 1.104 121.683 120.570 0.015 0.000 2.252 89 I HA -0.072 2.916 4.170 -1.970 0.000 0.245 89 I C 2.890 179.057 176.117 0.084 0.000 1.102 89 I CA 0.641 61.965 61.300 0.039 0.000 1.385 89 I CB -1.120 36.900 38.000 0.034 0.000 1.064 89 I HN 0.026 nan 8.210 nan 0.000 0.414 90 V N 0.581 120.524 119.914 0.048 0.000 2.427 90 V HA -0.190 2.748 4.120 -1.970 0.000 0.248 90 V C 2.708 178.826 176.094 0.041 0.000 1.051 90 V CA 1.065 63.404 62.300 0.065 0.000 1.048 90 V CB -0.556 31.332 31.823 0.108 0.000 0.666 90 V HN 0.177 nan 8.190 nan 0.000 0.456 91 V N 0.119 119.986 119.914 -0.079 0.000 2.343 91 V HA -0.344 2.594 4.120 -1.970 0.000 0.247 91 V C 2.391 178.643 176.094 0.264 0.000 1.051 91 V CA 2.638 64.975 62.300 0.062 0.000 1.036 91 V CB -0.906 30.756 31.823 -0.268 0.000 0.654 91 V HN 0.755 nan 8.190 nan 0.000 0.451 92 H N 0.215 119.318 119.070 0.056 0.000 2.319 92 H HA -0.164 3.450 4.556 -1.570 0.000 0.299 92 H C 2.336 177.663 175.328 -0.002 0.000 1.092 92 H CA 1.953 58.025 56.048 0.040 0.000 1.302 92 H CB 0.144 29.930 29.762 0.039 0.000 1.373 92 H HN 0.319 nan 8.280 nan 0.000 0.497 93 E N 0.583 120.922 120.200 0.232 0.000 2.110 93 E HA -0.134 3.034 4.350 -1.970 0.000 0.193 93 E C 2.506 179.118 176.600 0.021 0.000 0.988 93 E CA 0.871 57.378 56.400 0.178 0.000 0.804 93 E CB -0.234 29.561 29.700 0.157 0.000 0.745 93 E HN 0.575 nan 8.360 nan 0.000 0.458 94 L N 0.124 121.340 121.223 -0.010 0.000 2.201 94 L HA -0.067 3.091 4.340 -1.970 0.000 0.212 94 L C 2.409 179.090 176.870 -0.314 0.000 1.105 94 L CA 0.983 55.711 54.840 -0.186 0.000 0.775 94 L CB -0.624 41.283 42.059 -0.253 0.000 0.913 94 L HN 0.168 nan 8.230 nan 0.000 0.440 95 G N -0.994 107.785 108.800 -0.035 0.000 2.418 95 G HA2 -0.256 2.522 3.960 -1.970 0.000 0.217 95 G HA3 -0.256 2.522 3.960 -1.970 0.000 0.217 95 G C 1.355 176.237 174.900 -0.030 0.000 1.158 95 G CA 0.485 45.623 45.100 0.064 0.000 0.771 95 G HN 0.346 nan 8.290 nan 0.000 0.545 96 H N 0.208 119.218 119.070 -0.100 0.000 2.321 96 H HA -0.049 4.312 4.556 -0.325 0.000 0.300 96 H C 2.899 178.133 175.328 -0.156 0.000 1.087 96 H CA 1.292 57.226 56.048 -0.190 0.000 1.319 96 H CB -0.743 28.894 29.762 -0.209 0.000 1.379 96 H HN 0.177 nan 8.280 nan 0.000 0.501 97 V N 1.407 121.330 119.914 0.014 0.000 2.324 97 V HA -0.222 2.716 4.120 -1.970 0.000 0.250 97 V C 2.884 179.059 176.094 0.136 0.000 1.060 97 V CA 1.852 64.189 62.300 0.062 0.000 1.042 97 V CB -0.807 30.977 31.823 -0.066 0.000 0.650 97 V HN 0.428 nan 8.190 nan 0.000 0.450 98 V N -1.390 118.472 119.914 -0.087 0.000 2.970 98 V HA 0.363 3.301 4.120 -1.970 0.000 0.260 98 V C 1.428 177.581 176.094 0.098 0.000 1.100 98 V CA 1.543 63.833 62.300 -0.018 0.000 1.122 98 V CB -0.177 31.435 31.823 -0.351 0.000 0.721 98 V HN 0.772 nan 8.190 nan 0.000 0.483 99 G N -1.023 107.724 108.800 -0.089 0.000 2.240 99 G HA2 -0.045 2.733 3.960 -1.970 0.000 0.181 99 G HA3 -0.045 2.733 3.960 -1.970 0.000 0.181 99 G C -0.508 174.054 174.900 -0.562 0.000 1.028 99 G CA -0.294 44.616 45.100 -0.317 0.000 0.760 99 G HN 0.413 nan 8.290 nan 0.000 0.508 100 F N 0.425 120.275 119.950 -0.166 0.000 2.436 100 F HA 0.723 4.015 4.527 -2.058 0.000 0.340 100 F C 0.727 176.400 175.800 -0.210 0.000 1.113 100 F CA -1.145 56.777 58.000 -0.131 0.000 1.022 100 F CB 0.869 39.827 39.000 -0.070 0.000 1.128 100 F HN 0.116 nan 8.300 nan 0.000 0.466 101 W N 1.121 122.477 121.300 0.094 0.000 2.030 101 W HA 0.326 3.846 4.660 -1.900 0.000 0.371 101 W C 0.256 176.766 176.519 -0.015 0.000 1.456 101 W CA -0.321 57.015 57.345 -0.016 0.000 1.570 101 W CB 0.014 29.408 29.460 -0.109 0.000 1.249 101 W HN 0.411 nan 8.180 nan 0.000 0.677 102 H N 0.800 120.038 119.070 0.280 0.000 2.897 102 H HA -0.053 3.329 4.556 -1.956 0.000 0.347 102 H C 1.063 176.308 175.328 -0.138 0.000 1.068 102 H CA 0.037 56.102 56.048 0.029 0.000 1.426 102 H CB 0.929 30.620 29.762 -0.118 0.000 1.410 102 H HN 0.441 nan 8.280 nan 0.000 0.597 103 E N 1.777 121.957 120.200 -0.033 0.000 2.118 103 E HA -0.244 2.924 4.350 -1.970 0.000 0.195 103 E C 1.845 178.296 176.600 -0.248 0.000 0.992 103 E CA 1.615 57.875 56.400 -0.234 0.000 0.804 103 E CB -0.063 29.433 29.700 -0.341 0.000 0.741 103 E HN 0.761 nan 8.360 nan 0.000 0.458 104 H N -1.150 117.745 119.070 -0.292 0.000 2.561 104 H HA 0.009 3.379 4.556 -1.978 0.000 0.278 104 H C 1.325 176.675 175.328 0.037 0.000 1.014 104 H CA 1.584 57.600 56.048 -0.054 0.000 1.211 104 H CB -0.572 29.099 29.762 -0.152 0.000 1.365 104 H HN 0.253 nan 8.280 nan 0.000 0.594 105 T N -1.862 112.409 114.554 -0.472 0.000 3.086 105 T HA 0.167 3.335 4.350 -1.970 0.000 0.250 105 T C 0.835 175.459 174.700 -0.127 0.000 1.074 105 T CA -0.630 61.273 62.100 -0.329 0.000 0.988 105 T CB 0.036 68.668 68.868 -0.394 0.000 0.988 105 T HN 0.150 nan 8.240 nan 0.000 0.530 106 R N 2.154 122.639 120.500 -0.025 0.000 2.638 106 R HA 0.094 3.252 4.340 -1.970 0.000 0.268 106 R C -1.679 174.646 176.300 0.042 0.000 1.006 106 R CA -1.057 55.062 56.100 0.032 0.000 1.088 106 R CB 0.163 30.533 30.300 0.116 0.000 0.950 106 R HN 0.140 nan 8.270 nan 0.000 0.419 107 P HA -0.155 nan 4.420 nan 0.000 0.221 107 P C 0.113 177.446 177.300 0.055 0.000 1.145 107 P CA 1.254 64.361 63.100 0.012 0.000 0.795 107 P CB 0.129 31.825 31.700 -0.007 0.000 0.775 108 D N -0.944 119.518 120.400 0.104 0.000 2.342 108 D HA -0.029 3.429 4.640 -1.970 0.000 0.221 108 D C 1.463 177.883 176.300 0.199 0.000 1.101 108 D CA -0.065 54.019 54.000 0.139 0.000 0.837 108 D CB -0.582 40.322 40.800 0.172 0.000 0.938 108 D HN 0.137 nan 8.370 nan 0.000 0.508 109 R N 0.619 121.234 120.500 0.192 0.000 2.152 109 R HA -0.087 3.071 4.340 -1.970 0.000 0.232 109 R C 0.845 177.176 176.300 0.052 0.000 1.117 109 R CA 1.212 57.426 56.100 0.190 0.000 0.981 109 R CB -0.720 29.737 30.300 0.263 0.000 0.870 109 R HN -0.054 nan 8.270 nan 0.000 0.451 110 D N 0.864 121.291 120.400 0.045 0.000 2.350 110 D HA -0.068 3.390 4.640 -1.970 0.000 0.216 110 D C 1.287 177.544 176.300 -0.070 0.000 0.968 110 D CA 0.730 54.732 54.000 0.003 0.000 0.894 110 D CB -0.073 40.735 40.800 0.013 0.000 0.909 110 D HN 0.411 nan 8.370 nan 0.000 0.520 111 R N -0.695 119.719 120.500 -0.144 0.000 2.299 111 R HA 0.030 3.188 4.340 -1.970 0.000 0.197 111 R C 0.926 176.836 176.300 -0.650 0.000 0.971 111 R CA 0.649 56.526 56.100 -0.372 0.000 1.030 111 R CB 0.172 30.214 30.300 -0.430 0.000 0.932 111 R HN 0.352 nan 8.270 nan 0.000 0.477 112 H N -2.048 116.914 119.070 -0.181 0.000 2.824 112 H HA 0.136 3.512 4.556 -1.966 0.000 0.238 112 H C -0.024 175.265 175.328 -0.065 0.000 0.931 112 H CA 0.027 55.929 56.048 -0.243 0.000 1.090 112 H CB 1.091 30.268 29.762 -0.976 0.000 1.433 112 H HN -0.044 nan 8.280 nan 0.000 0.437 113 V N -1.355 118.564 119.914 0.009 0.000 2.962 113 V HA 0.635 3.573 4.120 -1.970 0.000 0.313 113 V C -0.192 175.961 176.094 0.099 0.000 1.099 113 V CA -1.056 61.328 62.300 0.140 0.000 0.971 113 V CB 2.242 34.229 31.823 0.274 0.000 1.028 113 V HN 0.106 nan 8.190 nan 0.000 0.430 114 S N 3.108 118.868 115.700 0.099 0.000 2.508 114 S HA 0.700 3.988 4.470 -1.970 0.000 0.284 114 S C -0.434 174.214 174.600 0.080 0.000 1.192 114 S CA -0.692 57.548 58.200 0.068 0.000 1.070 114 S CB 0.592 63.816 63.200 0.040 0.000 1.004 114 S HN 0.641 nan 8.310 nan 0.000 0.493 115 I N 5.549 126.153 120.570 0.056 0.000 2.304 115 I HA 0.249 3.237 4.170 -1.970 0.000 0.291 115 I C -0.156 175.920 176.117 -0.069 0.000 1.018 115 I CA -0.602 60.696 61.300 -0.003 0.000 1.260 115 I CB 1.010 39.020 38.000 0.017 0.000 1.390 115 I HN 0.337 nan 8.210 nan 0.000 0.475 116 V N 8.335 128.184 119.914 -0.109 0.000 2.267 116 V HA 0.247 3.185 4.120 -1.970 0.000 0.254 116 V C 1.664 177.680 176.094 -0.129 0.000 1.144 116 V CA -0.429 61.821 62.300 -0.084 0.000 0.992 116 V CB -0.221 31.574 31.823 -0.047 0.000 1.199 116 V HN 0.675 nan 8.190 nan 0.000 0.493 117 R N 1.884 122.321 120.500 -0.106 0.000 2.152 117 R HA -0.154 3.004 4.340 -1.970 0.000 0.232 117 R C 1.636 177.891 176.300 -0.076 0.000 1.117 117 R CA 1.208 57.242 56.100 -0.110 0.000 0.981 117 R CB 0.141 30.402 30.300 -0.064 0.000 0.870 117 R HN 0.613 nan 8.270 nan 0.000 0.451 118 E N 0.319 120.488 120.200 -0.051 0.000 2.265 118 E HA -0.116 3.052 4.350 -1.970 0.000 0.196 118 E C 0.986 177.569 176.600 -0.028 0.000 0.996 118 E CA 0.850 57.232 56.400 -0.029 0.000 0.832 118 E CB 0.016 29.706 29.700 -0.017 0.000 0.756 118 E HN 0.261 nan 8.360 nan 0.000 0.491 119 N N -0.349 118.322 118.700 -0.047 0.000 2.205 119 N HA 0.128 3.686 4.740 -1.970 0.000 0.201 119 N C -0.181 175.307 175.510 -0.036 0.000 1.128 119 N CA 0.038 53.069 53.050 -0.032 0.000 0.867 119 N CB 0.617 39.089 38.487 -0.025 0.000 0.996 119 N HN 0.154 nan 8.380 nan 0.000 0.503 120 I N 1.757 122.282 120.570 -0.076 0.000 2.496 120 I HA 0.005 2.993 4.170 -1.970 0.000 0.285 120 I C 0.650 176.786 176.117 0.032 0.000 1.080 120 I CA -0.284 60.986 61.300 -0.049 0.000 1.404 120 I CB 0.539 38.448 38.000 -0.152 0.000 1.403 120 I HN -0.145 nan 8.210 nan 0.000 0.539 121 Q N 7.240 127.099 119.800 0.098 0.000 2.269 121 Q HA 0.030 3.188 4.340 -1.970 0.000 0.300 121 Q C -2.171 173.876 176.000 0.078 0.000 1.070 121 Q CA -1.345 54.516 55.803 0.096 0.000 0.957 121 Q CB -0.098 28.730 28.738 0.150 0.000 1.131 121 Q HN 0.313 nan 8.270 nan 0.000 0.377 122 P HA -0.082 nan 4.420 nan 0.000 0.262 122 P C 0.519 177.863 177.300 0.074 0.000 1.182 122 P CA 1.126 64.260 63.100 0.057 0.000 0.761 122 P CB 0.513 32.240 31.700 0.045 0.000 0.795 123 G N 2.585 111.436 108.800 0.085 0.000 2.175 123 G HA2 -0.229 2.549 3.960 -1.970 0.000 0.244 123 G HA3 -0.229 2.549 3.960 -1.970 0.000 0.244 123 G C 0.739 175.746 174.900 0.179 0.000 0.982 123 G CA -0.239 44.932 45.100 0.119 0.000 0.641 123 G HN 0.514 nan 8.290 nan 0.000 0.527 124 Q N -0.239 119.612 119.800 0.084 0.000 2.198 124 Q HA 0.265 3.423 4.340 -1.970 0.000 0.209 124 Q C 1.730 177.621 176.000 -0.182 0.000 0.848 124 Q CA 0.590 56.306 55.803 -0.146 0.000 0.974 124 Q CB 0.518 29.131 28.738 -0.209 0.000 1.115 124 Q HN 0.644 nan 8.270 nan 0.000 0.494 125 E N 0.162 120.399 120.200 0.061 0.000 2.153 125 E HA -0.195 2.973 4.350 -1.970 0.000 0.194 125 E C 1.539 178.230 176.600 0.152 0.000 0.988 125 E CA 1.251 57.744 56.400 0.154 0.000 0.811 125 E CB -0.569 29.205 29.700 0.123 0.000 0.746 125 E HN 0.568 nan 8.360 nan 0.000 0.466 126 Y N 0.455 120.803 120.300 0.080 0.000 2.315 126 Y HA -0.099 3.266 4.550 -1.974 0.000 0.288 126 Y C 1.367 177.285 175.900 0.030 0.000 1.154 126 Y CA 0.964 59.090 58.100 0.043 0.000 1.229 126 Y CB -0.661 37.796 38.460 -0.004 0.000 0.980 126 Y HN -0.034 nan 8.280 nan 0.000 0.540 127 N N 0.142 118.359 118.700 -0.805 0.000 2.453 127 N HA -0.119 3.439 4.740 -1.970 0.000 0.183 127 N C 0.368 175.679 175.510 -0.333 0.000 1.041 127 N CA 1.147 53.818 53.050 -0.632 0.000 0.900 127 N CB -0.316 37.563 38.487 -1.013 0.000 0.961 127 N HN 0.483 nan 8.380 nan 0.000 0.443 128 F N 0.574 120.576 119.950 0.086 0.000 2.678 128 F HA 0.304 3.659 4.527 -1.954 0.000 0.305 128 F C 0.797 176.672 175.800 0.125 0.000 1.090 128 F CA -0.386 57.746 58.000 0.219 0.000 1.272 128 F CB 0.061 39.146 39.000 0.141 0.000 1.060 128 F HN -0.198 nan 8.300 nan 0.000 0.576 129 L N 1.551 122.869 121.223 0.158 0.000 2.490 129 L HA 0.044 3.202 4.340 -1.970 0.000 0.274 129 L C 0.631 177.487 176.870 -0.023 0.000 1.201 129 L CA 0.105 54.988 54.840 0.072 0.000 0.869 129 L CB 0.341 42.424 42.059 0.041 0.000 1.123 129 L HN 0.037 nan 8.230 nan 0.000 0.484 130 K N 2.928 123.313 120.400 -0.025 0.000 2.295 130 K HA 0.200 3.338 4.320 -1.970 0.000 0.270 130 K C 0.302 176.805 176.600 -0.162 0.000 1.011 130 K CA -0.765 55.471 56.287 -0.085 0.000 0.953 130 K CB 0.779 33.257 32.500 -0.036 0.000 0.956 130 K HN 0.406 nan 8.250 nan 0.000 0.477 131 M N 1.413 120.868 119.600 -0.242 0.000 1.682 131 M HA -0.073 3.225 4.480 -1.970 0.000 0.110 131 M C 1.179 177.353 176.300 -0.209 0.000 1.049 131 M CA 0.860 55.960 55.300 -0.334 0.000 0.634 131 M CB -0.870 31.451 32.600 -0.466 0.000 0.771 131 M HN 0.559 nan 8.290 nan 0.000 0.342 132 Q N 0.011 119.777 119.800 -0.057 0.000 2.025 132 Q HA -0.250 2.908 4.340 -1.970 0.000 0.189 132 Q C 0.927 176.892 176.000 -0.058 0.000 0.779 132 Q CA 2.150 57.922 55.803 -0.050 0.000 1.468 132 Q CB -0.775 27.935 28.738 -0.046 0.000 2.143 132 Q HN 0.473 nan 8.270 nan 0.000 0.586 133 E N -1.085 119.062 120.200 -0.089 0.000 2.452 133 E HA 0.157 3.324 4.350 -1.970 0.000 0.197 133 E C -0.159 176.406 176.600 -0.057 0.000 1.022 133 E CA 0.285 56.624 56.400 -0.101 0.000 0.890 133 E CB 0.863 30.425 29.700 -0.230 0.000 0.918 133 E HN 0.109 nan 8.360 nan 0.000 0.496 134 V N 1.586 121.468 119.914 -0.053 0.000 2.709 134 V HA 0.292 3.229 4.120 -1.970 0.000 0.308 134 V C -0.859 175.233 176.094 -0.003 0.000 1.062 134 V CA -0.851 61.445 62.300 -0.007 0.000 0.901 134 V CB 2.419 34.231 31.823 -0.018 0.000 1.003 134 V HN -0.053 nan 8.190 nan 0.000 0.425 135 E N 2.313 122.517 120.200 0.006 0.000 2.235 135 E HA 0.421 3.589 4.350 -1.970 0.000 0.252 135 E C 0.086 176.699 176.600 0.022 0.000 0.886 135 E CA -0.204 56.199 56.400 0.004 0.000 0.767 135 E CB 1.789 31.482 29.700 -0.013 0.000 1.205 135 E HN 0.454 nan 8.360 nan 0.000 0.421 136 S N 3.991 119.713 115.700 0.036 0.000 2.603 136 S HA 0.094 3.382 4.470 -1.970 0.000 0.220 136 S C 0.762 175.396 174.600 0.058 0.000 0.967 136 S CA 0.208 58.443 58.200 0.058 0.000 0.920 136 S CB -0.558 62.675 63.200 0.054 0.000 0.773 136 S HN 0.693 nan 8.310 nan 0.000 0.529 137 L N -0.388 120.859 121.223 0.040 0.000 4.089 137 L HA -0.251 2.907 4.340 -1.970 0.000 0.408 137 L C 1.030 177.925 176.870 0.041 0.000 1.184 137 L CA 0.066 54.929 54.840 0.039 0.000 0.947 137 L CB -2.337 39.752 42.059 0.051 0.000 2.066 137 L HN 0.431 nan 8.230 nan 0.000 0.851 138 G N -1.553 107.271 108.800 0.040 0.000 2.162 138 G HA2 -0.248 2.530 3.960 -1.970 0.000 0.260 138 G HA3 -0.248 2.530 3.960 -1.970 0.000 0.260 138 G C 0.145 175.070 174.900 0.041 0.000 0.976 138 G CA 0.501 45.624 45.100 0.039 0.000 0.655 138 G HN 0.448 nan 8.290 nan 0.000 0.533 139 E N 0.725 120.950 120.200 0.042 0.000 2.197 139 E HA 0.447 3.615 4.350 -1.970 0.000 0.281 139 E C 0.464 177.072 176.600 0.014 0.000 0.995 139 E CA -0.151 56.268 56.400 0.031 0.000 0.808 139 E CB 1.591 31.314 29.700 0.038 0.000 1.093 139 E HN 0.149 nan 8.360 nan 0.000 0.394 140 T N 1.848 116.406 114.554 0.006 0.000 2.788 140 T HA 0.037 3.205 4.350 -1.970 0.000 0.287 140 T C -0.258 174.376 174.700 -0.110 0.000 1.007 140 T CA -0.304 61.786 62.100 -0.016 0.000 1.005 140 T CB 0.095 68.979 68.868 0.026 0.000 1.012 140 T HN 0.335 nan 8.240 nan 0.000 0.530 141 Y N 2.445 122.495 120.300 -0.417 0.000 2.805 141 Y HA 0.136 3.513 4.550 -1.955 0.000 0.331 141 Y C 0.372 175.963 175.900 -0.515 0.000 1.241 141 Y CA 0.133 57.880 58.100 -0.587 0.000 1.546 141 Y CB 0.269 37.956 38.460 -1.289 0.000 1.248 141 Y HN 0.519 nan 8.280 nan 0.000 0.559 142 D N 5.936 125.979 120.400 -0.596 0.000 2.472 142 D HA 0.117 3.575 4.640 -1.970 0.000 0.234 142 D C 0.070 176.223 176.300 -0.245 0.000 1.088 142 D CA -0.320 53.498 54.000 -0.304 0.000 0.882 142 D CB -0.102 40.573 40.800 -0.209 0.000 1.037 142 D HN 0.514 nan 8.370 nan 0.000 0.520 143 F N 0.945 120.930 119.950 0.059 0.000 2.269 143 F HA -0.081 3.266 4.527 -1.967 0.000 0.301 143 F C 1.860 177.601 175.800 -0.098 0.000 1.082 143 F CA 0.616 58.592 58.000 -0.040 0.000 1.360 143 F CB 0.164 39.156 39.000 -0.012 0.000 1.041 143 F HN 0.308 nan 8.300 nan 0.000 0.512 144 D N -0.224 120.249 120.400 0.121 0.000 2.349 144 D HA -0.021 3.437 4.640 -1.970 0.000 0.224 144 D C 0.921 177.238 176.300 0.029 0.000 1.029 144 D CA 0.288 54.325 54.000 0.062 0.000 0.879 144 D CB -0.168 40.657 40.800 0.041 0.000 0.906 144 D HN 0.012 nan 8.370 nan 0.000 0.528 145 S N 0.443 116.155 115.700 0.020 0.000 2.558 145 S HA -0.029 3.259 4.470 -1.970 0.000 0.288 145 S C 1.362 175.990 174.600 0.046 0.000 1.318 145 S CA -0.545 57.641 58.200 -0.023 0.000 1.056 145 S CB 0.545 63.703 63.200 -0.071 0.000 0.853 145 S HN 0.075 nan 8.310 nan 0.000 0.505 146 I N 4.412 124.979 120.570 -0.006 0.000 2.850 146 I HA -0.063 2.925 4.170 -1.970 0.000 0.266 146 I C 1.411 177.650 176.117 0.202 0.000 1.257 146 I CA 1.330 62.674 61.300 0.073 0.000 1.465 146 I CB -0.039 37.967 38.000 0.010 0.000 1.091 146 I HN 0.643 nan 8.210 nan 0.000 0.467 147 M N -0.877 118.776 119.600 0.088 0.000 2.428 147 M HA 0.158 3.456 4.480 -1.970 0.000 0.239 147 M C 0.444 176.903 176.300 0.266 0.000 1.121 147 M CA 0.310 55.684 55.300 0.123 0.000 1.019 147 M CB -1.319 31.236 32.600 -0.075 0.000 1.485 147 M HN 0.075 nan 8.290 nan 0.000 0.484 148 H N 0.362 119.542 119.070 0.182 0.000 2.527 148 H HA 0.189 3.565 4.556 -1.968 0.000 0.321 148 H C -0.774 174.723 175.328 0.282 0.000 1.087 148 H CA -0.329 55.836 56.048 0.196 0.000 1.337 148 H CB 0.734 30.582 29.762 0.143 0.000 1.440 148 H HN -0.035 nan 8.280 nan 0.000 0.490 149 Y N 1.585 121.957 120.300 0.121 0.000 2.550 149 Y HA 0.086 3.443 4.550 -1.988 0.000 0.343 149 Y C 1.087 177.123 175.900 0.226 0.000 1.245 149 Y CA -0.235 57.899 58.100 0.058 0.000 1.462 149 Y CB 0.108 38.480 38.460 -0.148 0.000 1.340 149 Y HN 0.664 nan 8.280 nan 0.000 0.604 150 A N 3.752 126.687 122.820 0.191 0.000 2.327 150 A HA 0.202 3.340 4.320 -1.970 0.000 0.255 150 A C 1.475 179.151 177.584 0.153 0.000 1.099 150 A CA -0.041 52.072 52.037 0.126 0.000 0.801 150 A CB 0.181 19.184 19.000 0.004 0.000 1.062 150 A HN 0.896 nan 8.150 nan 0.000 0.496 151 R N -0.033 120.538 120.500 0.119 0.000 2.189 151 R HA -0.105 3.053 4.340 -1.970 0.000 0.223 151 R C 0.002 176.364 176.300 0.103 0.000 1.092 151 R CA 1.680 57.857 56.100 0.128 0.000 0.989 151 R CB -0.314 30.041 30.300 0.092 0.000 0.876 151 R HN 0.715 nan 8.270 nan 0.000 0.457 152 N N 0.621 119.350 118.700 0.049 0.000 2.365 152 N HA -0.048 3.510 4.740 -1.970 0.000 0.257 152 N C -0.574 174.915 175.510 -0.033 0.000 1.287 152 N CA -0.020 53.042 53.050 0.019 0.000 0.882 152 N CB 0.438 38.918 38.487 -0.012 0.000 1.250 152 N HN 0.215 nan 8.380 nan 0.000 0.507 153 T N -1.359 113.159 114.554 -0.060 0.000 2.928 153 T HA 0.218 3.386 4.350 -1.970 0.000 0.305 153 T C 0.204 174.893 174.700 -0.018 0.000 1.035 153 T CA -0.213 61.709 62.100 -0.296 0.000 1.145 153 T CB -0.346 68.126 68.868 -0.661 0.000 0.963 153 T HN 0.175 nan 8.240 nan 0.000 0.545 154 F N 0.320 120.256 119.950 -0.024 0.000 3.084 154 F HA -0.187 3.151 4.527 -1.982 0.000 0.286 154 F C 1.171 177.015 175.800 0.073 0.000 0.855 154 F CA 0.795 58.832 58.000 0.062 0.000 1.091 154 F CB -2.423 36.681 39.000 0.173 0.000 1.177 154 F HN 0.809 nan 8.300 nan 0.000 0.542 155 S N -0.395 115.376 115.700 0.119 0.000 2.610 155 S HA 0.461 3.749 4.470 -1.970 0.000 0.273 155 S C 1.498 176.125 174.600 0.044 0.000 1.274 155 S CA -0.622 57.618 58.200 0.066 0.000 1.023 155 S CB 1.189 64.401 63.200 0.021 0.000 0.962 155 S HN 0.340 nan 8.310 nan 0.000 0.523 156 R N 1.638 122.158 120.500 0.033 0.000 2.235 156 R HA 0.131 3.289 4.340 -1.970 0.000 0.213 156 R C 1.024 177.325 176.300 0.002 0.000 1.059 156 R CA 0.702 56.815 56.100 0.022 0.000 0.997 156 R CB -0.119 30.193 30.300 0.021 0.000 0.884 156 R HN 0.641 nan 8.270 nan 0.000 0.462 160 F N 2.975 122.922 119.950 -0.006 0.000 2.641 160 F HA 0.469 3.815 4.527 -1.970 0.000 0.302 160 F C 0.206 176.004 175.800 -0.003 0.000 1.098 160 F CA -0.064 57.933 58.000 -0.005 0.000 1.318 160 F CB 0.233 39.229 39.000 -0.006 0.000 1.035 160 F HN -0.140 nan 8.300 nan 0.000 0.551 161 L N 1.166 122.464 121.223 0.126 0.000 2.277 161 L HA 0.328 3.486 4.340 -1.970 0.000 0.284 161 L C -0.441 176.462 176.870 0.055 0.000 1.028 161 L CA -0.684 54.203 54.840 0.078 0.000 0.835 161 L CB 0.544 42.631 42.059 0.048 0.000 1.215 161 L HN -0.133 nan 8.230 nan 0.000 0.425 162 D N 1.161 121.596 120.400 0.058 0.000 2.389 162 D HA 0.103 3.561 4.640 -1.970 0.000 0.247 162 D C 1.229 177.546 176.300 0.028 0.000 1.128 162 D CA 0.092 54.125 54.000 0.054 0.000 0.884 162 D CB 1.766 42.602 40.800 0.058 0.000 1.194 162 D HN 0.562 nan 8.370 nan 0.000 0.441 163 T N -1.128 113.448 114.554 0.037 0.000 3.014 163 T HA 0.263 3.431 4.350 -1.970 0.000 0.250 163 T C 0.959 175.666 174.700 0.012 0.000 1.060 163 T CA 0.049 62.126 62.100 -0.038 0.000 1.040 163 T CB 0.355 69.189 68.868 -0.057 0.000 0.971 163 T HN 0.275 nan 8.240 nan 0.000 0.497 164 I N 1.510 122.159 120.570 0.131 0.000 2.534 164 I HA 0.536 3.524 4.170 -1.970 0.000 0.288 164 I C -1.449 174.769 176.117 0.169 0.000 1.077 164 I CA -1.312 60.106 61.300 0.197 0.000 1.051 164 I CB 2.850 41.053 38.000 0.338 0.000 1.234 164 I HN -0.149 nan 8.210 nan 0.000 0.425 165 V N 7.131 127.132 119.914 0.145 0.000 2.482 165 V HA 0.352 3.290 4.120 -1.970 0.000 0.295 165 V C -2.392 173.766 176.094 0.108 0.000 1.026 165 V CA -1.860 60.499 62.300 0.097 0.000 0.856 165 V CB 1.928 33.782 31.823 0.052 0.000 1.001 165 V HN 0.517 nan 8.190 nan 0.000 0.424 166 P HA 0.125 nan 4.420 nan 0.000 0.267 166 P C 0.285 177.596 177.300 0.018 0.000 1.200 166 P CA 0.066 63.199 63.100 0.054 0.000 0.772 166 P CB 0.614 32.146 31.700 -0.280 0.000 0.855 167 K N 1.204 121.640 120.400 0.061 0.000 2.476 167 K HA 0.065 3.203 4.320 -1.970 0.000 0.196 167 K C 0.426 177.025 176.600 -0.001 0.000 1.025 167 K CA 0.396 56.696 56.287 0.022 0.000 1.138 167 K CB 0.272 32.780 32.500 0.014 0.000 0.860 167 K HN 0.569 nan 8.250 nan 0.000 0.515 171 P HA 0.181 nan 4.420 nan 0.000 0.268 171 P C -2.372 174.803 177.300 -0.209 0.000 1.204 171 P CA -0.767 62.150 63.100 -0.305 0.000 0.768 171 P CB -0.369 30.978 31.700 -0.589 0.000 0.842 172 P HA 0.217 nan 4.420 nan 0.000 0.271 172 P C -0.243 177.039 177.300 -0.031 0.000 1.218 172 P CA -0.010 63.062 63.100 -0.048 0.000 0.780 172 P CB 0.740 32.428 31.700 -0.020 0.000 0.901 173 I N -3.181 117.379 120.570 -0.017 0.000 2.785 173 I HA 0.763 3.751 4.170 -1.970 0.000 0.302 173 I C 0.606 176.763 176.117 0.067 0.000 1.069 173 I CA -0.915 60.369 61.300 -0.028 0.000 1.045 173 I CB 2.019 39.938 38.000 -0.136 0.000 1.236 173 I HN 0.604 nan 8.210 nan 0.000 0.429 174 G N 3.057 111.933 108.800 0.126 0.000 2.148 174 G HA2 -0.205 2.573 3.960 -1.970 0.000 0.203 174 G HA3 -0.205 2.573 3.960 -1.970 0.000 0.203 174 G C -0.073 174.878 174.900 0.085 0.000 0.993 174 G CA 0.071 45.255 45.100 0.140 0.000 0.661 174 G HN 1.116 nan 8.290 nan 0.000 0.518 175 Q N 0.586 120.430 119.800 0.075 0.000 2.361 175 Q HA 0.702 3.860 4.340 -1.970 0.000 0.276 175 Q C 0.541 176.576 176.000 0.058 0.000 1.022 175 Q CA 0.193 56.027 55.803 0.052 0.000 0.898 175 Q CB 0.846 29.608 28.738 0.040 0.000 1.246 175 Q HN 0.356 nan 8.270 nan 0.000 0.410 181 R N 1.065 121.602 120.500 0.062 0.000 2.728 181 R HA 0.500 3.658 4.340 -1.970 0.000 0.274 181 R C -1.698 174.634 176.300 0.053 0.000 1.032 181 R CA -0.826 55.313 56.100 0.066 0.000 0.866 181 R CB -0.003 30.348 30.300 0.085 0.000 1.263 181 R HN 0.284 nan 8.270 nan 0.000 0.475 182 L N 2.277 123.587 121.223 0.145 0.000 2.525 182 L HA 0.099 3.257 4.340 -1.970 0.000 0.278 182 L C 1.063 177.813 176.870 -0.201 0.000 1.218 182 L CA 0.202 54.926 54.840 -0.193 0.000 0.878 182 L CB 0.440 42.181 42.059 -0.531 0.000 1.127 182 L HN 0.890 nan 8.230 nan 0.000 0.492 183 S N 2.538 118.124 115.700 -0.190 0.000 2.614 183 S HA 0.202 3.490 4.470 -1.970 0.000 0.265 183 S C 0.884 175.374 174.600 -0.183 0.000 1.303 183 S CA -0.768 57.344 58.200 -0.146 0.000 1.000 183 S CB 1.244 64.383 63.200 -0.101 0.000 0.935 183 S HN 0.596 nan 8.310 nan 0.000 0.551 184 K N 1.011 121.334 120.400 -0.128 0.000 2.074 184 K HA -0.106 3.032 4.320 -1.970 0.000 0.209 184 K C 2.244 178.785 176.600 -0.097 0.000 1.048 184 K CA 1.546 57.768 56.287 -0.109 0.000 0.926 184 K CB -0.987 31.478 32.500 -0.058 0.000 0.713 184 K HN 0.818 nan 8.250 nan 0.000 0.444 185 G N 1.615 110.361 108.800 -0.089 0.000 2.402 185 G HA2 -0.244 2.534 3.960 -1.970 0.000 0.216 185 G HA3 -0.244 2.534 3.960 -1.970 0.000 0.216 185 G C 1.034 175.861 174.900 -0.122 0.000 1.162 185 G CA 0.846 45.895 45.100 -0.084 0.000 0.777 185 G HN 0.179 nan 8.290 nan 0.000 0.539 186 D N 0.789 121.070 120.400 -0.198 0.000 2.104 186 D HA -0.108 3.350 4.640 -1.970 0.000 0.194 186 D C 2.528 178.709 176.300 -0.200 0.000 0.994 186 D CA 0.702 54.521 54.000 -0.302 0.000 0.830 186 D CB -0.177 40.395 40.800 -0.381 0.000 0.959 186 D HN 0.368 nan 8.370 nan 0.000 0.452 187 I N 1.177 121.629 120.570 -0.197 0.000 2.202 187 I HA -0.244 2.744 4.170 -1.970 0.000 0.242 187 I C 2.551 178.671 176.117 0.005 0.000 1.091 187 I CA 1.075 62.300 61.300 -0.124 0.000 1.368 187 I CB -0.231 37.659 38.000 -0.183 0.000 1.058 187 I HN -0.084 nan 8.210 nan 0.000 0.410 188 A N -0.142 122.675 122.820 -0.005 0.000 1.908 188 A HA -0.297 2.841 4.320 -1.970 0.000 0.218 188 A C 2.302 179.942 177.584 0.094 0.000 1.181 188 A CA 1.935 53.996 52.037 0.039 0.000 0.627 188 A CB -0.686 18.325 19.000 0.019 0.000 0.818 188 A HN 0.507 nan 8.150 nan 0.000 0.445 189 Q N -1.015 118.853 119.800 0.113 0.000 2.123 189 Q HA -0.006 3.151 4.340 -1.970 0.000 0.199 189 Q C 2.246 178.469 176.000 0.371 0.000 0.966 189 Q CA 1.111 57.044 55.803 0.217 0.000 0.845 189 Q CB -0.283 28.595 28.738 0.233 0.000 0.907 189 Q HN 0.632 nan 8.270 nan 0.000 0.439 190 A N 0.951 124.044 122.820 0.455 0.000 1.902 190 A HA -0.206 2.932 4.320 -1.970 0.000 0.217 190 A C 1.985 179.812 177.584 0.406 0.000 1.181 190 A CA 1.418 53.807 52.037 0.587 0.000 0.623 190 A CB -0.442 18.949 19.000 0.651 0.000 0.818 190 A HN 0.315 nan 8.150 nan 0.000 0.443 191 R N -0.331 120.329 120.500 0.265 0.000 2.091 191 R HA -0.126 3.032 4.340 -1.970 0.000 0.238 191 R C 2.200 178.606 176.300 0.176 0.000 1.136 191 R CA 1.750 57.971 56.100 0.201 0.000 0.959 191 R CB -0.255 30.124 30.300 0.133 0.000 0.856 191 R HN 0.508 nan 8.270 nan 0.000 0.437 192 K N 0.267 120.759 120.400 0.154 0.000 2.062 192 K HA -0.111 3.027 4.320 -1.970 0.000 0.205 192 K C 2.011 178.656 176.600 0.075 0.000 1.051 192 K CA 0.807 57.155 56.287 0.102 0.000 0.941 192 K CB -0.173 32.380 32.500 0.087 0.000 0.719 192 K HN 0.016 nan 8.250 nan 0.000 0.440 193 L N 0.105 121.388 121.223 0.100 0.000 2.083 193 L HA -0.171 2.987 4.340 -1.970 0.000 0.209 193 L C 1.375 178.122 176.870 -0.204 0.000 1.083 193 L CA 1.813 56.623 54.840 -0.049 0.000 0.752 193 L CB -0.284 41.747 42.059 -0.047 0.000 0.899 193 L HN 0.153 nan 8.230 nan 0.000 0.433 194 Y N 0.044 120.370 120.300 0.042 0.000 2.468 194 Y HA 0.206 3.567 4.550 -1.982 0.000 0.268 194 Y C 0.918 176.839 175.900 0.035 0.000 1.177 194 Y CA -0.607 57.515 58.100 0.038 0.000 1.265 194 Y CB -0.233 38.259 38.460 0.053 0.000 1.103 194 Y HN 0.122 nan 8.280 nan 0.000 0.522 199 P HA 0.492 nan 4.420 nan 0.000 0.267 199 P C -0.335 176.991 177.300 0.043 0.000 1.200 199 P CA 0.440 63.566 63.100 0.045 0.000 0.772 199 P CB 0.538 32.261 31.700 0.038 0.000 0.855 200 A N 0.000 122.842 122.820 0.036 0.000 2.254 200 A HA 0.000 3.138 4.320 -1.970 0.000 0.244 200 A CA 0.000 52.057 52.037 0.034 0.000 0.836 200 A CB 0.000 19.023 19.000 0.038 0.000 0.831 200 A HN 0.000 nan 8.150 nan 0.000 0.486