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 1kjn_1_B DATA FIRST_RESID 6 DATA SEQUENCE TGKALXVLGC PESPVQIPLA IYTSHKLKKK GFRVTVTANP AALRLVQVAD DATA SEQUENCE PEGIYTDEXV DLESCINELA EGDYEFLAGF VPNDAAAAYL VTFAGILNTE DATA SEQUENCE TLAIIFDRDA DVLEELVNEI XETLDAEIIA ARAHHNPAPL RVRIDRFXEE DATA SEQUENCE KP 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 6 T HA 0.000 nan 4.350 nan 0.000 0.228 6 T C 0.000 174.434 174.700 -0.443 0.000 1.109 6 T CA 0.000 61.803 62.100 -0.495 0.000 1.349 6 T CB 0.000 68.722 68.868 -0.244 0.000 0.612 7 G N 1.474 110.111 108.800 -0.271 0.000 2.297 7 G HA2 0.343 4.303 3.960 0.000 0.000 0.209 7 G HA3 0.343 4.303 3.960 0.000 0.000 0.209 7 G C -1.359 173.635 174.900 0.155 0.000 1.267 7 G CA -0.226 44.848 45.100 -0.043 0.000 1.127 7 G HN 0.858 nan 8.290 nan 0.000 0.498 8 K N 0.024 120.599 120.400 0.291 0.000 2.259 8 K HA 0.774 5.095 4.320 0.000 0.000 0.249 8 K C -0.222 176.760 176.600 0.638 0.000 0.942 8 K CA -0.111 56.413 56.287 0.395 0.000 0.816 8 K CB 2.261 34.826 32.500 0.108 0.000 1.155 8 K HN 1.141 nan 8.250 nan 0.000 0.428 9 A N 2.240 125.399 122.820 0.566 0.000 2.386 9 A HA 0.646 4.966 4.320 0.000 0.000 0.311 9 A C -1.558 176.031 177.584 0.008 0.000 1.068 9 A CA -0.632 51.585 52.037 0.300 0.000 0.743 9 A CB 1.096 20.128 19.000 0.052 0.000 1.258 9 A HN 0.564 nan 8.150 nan 0.000 0.429 13 L N 3.030 124.254 121.223 0.002 0.000 2.330 13 L HA 0.931 5.271 4.340 0.000 0.000 0.271 13 L C 0.960 177.845 176.870 0.024 0.000 1.013 13 L CA -0.420 54.434 54.840 0.024 0.000 0.816 13 L CB 1.942 43.947 42.059 -0.089 0.000 1.287 13 L HN 0.805 nan 8.230 nan 0.000 0.435 14 G N -0.429 108.416 108.800 0.076 0.000 2.537 14 G HA2 0.365 4.325 3.960 0.000 0.000 0.297 14 G HA3 0.365 4.325 3.960 0.000 0.000 0.297 14 G C -0.284 174.629 174.900 0.022 0.000 1.310 14 G CA -0.519 44.614 45.100 0.056 0.000 1.027 14 G HN 0.873 nan 8.290 nan 0.000 0.505 15 C N 0.900 120.211 119.300 0.020 0.000 2.642 15 C HA 0.457 4.918 4.460 0.000 0.000 0.420 15 C C -1.843 173.157 174.990 0.017 0.000 1.349 15 C CA -1.691 57.334 59.018 0.011 0.000 1.821 15 C CB 0.447 28.197 27.740 0.016 0.000 2.637 15 C HN 0.469 nan 8.230 nan 0.000 0.605 16 P HA 0.349 nan 4.420 nan 0.000 0.291 16 P C -0.276 177.032 177.300 0.014 0.000 1.340 16 P CA 0.262 63.367 63.100 0.007 0.000 0.799 16 P CB 1.020 32.709 31.700 -0.018 0.000 0.917 17 E N 0.919 121.136 120.200 0.028 0.000 2.717 17 E HA 0.048 4.398 4.350 0.000 0.000 0.204 17 E C 0.365 176.974 176.600 0.015 0.000 0.911 17 E CA -0.094 56.330 56.400 0.040 0.000 1.370 17 E CB 0.027 29.764 29.700 0.060 0.000 1.315 17 E HN 0.333 nan 8.360 nan 0.000 0.643 18 S N 1.830 117.525 115.700 -0.009 0.000 2.528 18 S HA 0.112 4.582 4.470 0.000 0.000 0.277 18 S C -1.933 172.555 174.600 -0.187 0.000 1.297 18 S CA -1.473 56.599 58.200 -0.213 0.000 1.052 18 S CB 0.826 64.026 63.200 -0.001 0.000 0.917 18 S HN -0.150 nan 8.310 nan 0.000 0.492 19 P HA -0.092 nan 4.420 nan 0.000 0.220 19 P C 1.366 178.571 177.300 -0.160 0.000 1.148 19 P CA 0.802 63.810 63.100 -0.153 0.000 0.803 19 P CB -0.135 31.503 31.700 -0.103 0.000 0.782 20 V N -2.721 117.064 119.914 -0.215 0.000 3.041 20 V HA -0.178 3.942 4.120 0.000 0.000 0.260 20 V C 2.282 178.193 176.094 -0.306 0.000 1.105 20 V CA 1.272 63.426 62.300 -0.244 0.000 1.125 20 V CB -1.406 30.239 31.823 -0.297 0.000 0.730 20 V HN 0.061 nan 8.190 nan 0.000 0.479 21 Q N 0.079 119.708 119.800 -0.285 0.000 1.967 21 Q HA -0.177 4.163 4.340 0.000 0.000 0.202 21 Q C 2.321 178.075 176.000 -0.409 0.000 0.985 21 Q CA 2.741 58.333 55.803 -0.350 0.000 0.839 21 Q CB -0.137 28.543 28.738 -0.097 0.000 0.906 21 Q HN 0.576 nan 8.270 nan 0.000 0.423 22 I N 0.946 121.358 120.570 -0.263 0.000 2.151 22 I HA -0.212 3.958 4.170 0.000 0.000 0.243 22 I C -0.553 175.443 176.117 -0.203 0.000 1.080 22 I CA 1.406 62.570 61.300 -0.226 0.000 1.339 22 I CB -2.446 35.474 38.000 -0.134 0.000 1.039 22 I HN 0.230 nan 8.210 nan 0.000 0.409 23 P HA -0.131 nan 4.420 nan 0.000 0.215 23 P C 2.314 179.550 177.300 -0.107 0.000 1.157 23 P CA 1.341 64.366 63.100 -0.125 0.000 0.868 23 P CB 0.003 31.630 31.700 -0.120 0.000 0.788 24 L N -1.487 119.645 121.223 -0.153 0.000 2.141 24 L HA -0.124 4.216 4.340 0.000 0.000 0.209 24 L C 2.418 179.303 176.870 0.024 0.000 1.094 24 L CA 1.220 56.039 54.840 -0.035 0.000 0.763 24 L CB -1.016 41.032 42.059 -0.019 0.000 0.908 24 L HN -0.050 nan 8.230 nan 0.000 0.437 25 A N 0.492 123.119 122.820 -0.322 0.000 1.877 25 A HA -0.185 4.135 4.320 0.000 0.000 0.216 25 A C 2.203 179.765 177.584 -0.036 0.000 1.186 25 A CA 1.555 53.395 52.037 -0.328 0.000 0.620 25 A CB -0.600 18.077 19.000 -0.539 0.000 0.822 25 A HN 0.334 nan 8.150 nan 0.000 0.443 26 I N -2.211 118.326 120.570 -0.055 0.000 2.202 26 I HA -0.248 3.922 4.170 0.000 0.000 0.242 26 I C 2.461 178.570 176.117 -0.013 0.000 1.091 26 I CA 1.697 62.985 61.300 -0.021 0.000 1.368 26 I CB -0.419 37.541 38.000 -0.067 0.000 1.058 26 I HN 0.529 nan 8.210 nan 0.000 0.410 27 Y N 1.695 121.932 120.300 -0.105 0.000 2.165 27 Y HA -0.311 4.239 4.550 0.000 0.000 0.286 27 Y C 2.675 178.612 175.900 0.062 0.000 1.155 27 Y CA 2.271 60.335 58.100 -0.060 0.000 1.164 27 Y CB -0.413 38.012 38.460 -0.057 0.000 0.978 27 Y HN 0.075 nan 8.280 nan 0.000 0.513 28 T N -1.218 113.454 114.554 0.197 0.000 2.777 28 T HA -0.202 4.148 4.350 0.000 0.000 0.266 28 T C 2.129 176.869 174.700 0.067 0.000 1.040 28 T CA 1.448 63.641 62.100 0.155 0.000 1.141 28 T CB -0.578 68.457 68.868 0.279 0.000 0.868 28 T HN 0.389 nan 8.240 nan 0.000 0.444 29 S N 0.506 116.261 115.700 0.092 0.000 2.356 29 S HA -0.221 4.250 4.470 0.000 0.000 0.223 29 S C 2.038 176.692 174.600 0.090 0.000 1.032 29 S CA 1.396 59.651 58.200 0.092 0.000 1.005 29 S CB -0.573 62.691 63.200 0.108 0.000 0.867 29 S HN 0.697 nan 8.310 nan 0.000 0.449 30 H N 0.703 119.755 119.070 -0.030 0.000 2.352 30 H HA -0.059 4.497 4.556 0.000 0.000 0.299 30 H C 1.838 177.117 175.328 -0.082 0.000 1.097 30 H CA 1.652 57.687 56.048 -0.022 0.000 1.311 30 H CB -0.116 29.540 29.762 -0.176 0.000 1.377 30 H HN 0.243 nan 8.280 nan 0.000 0.504 31 K N 0.861 121.087 120.400 -0.290 0.000 2.063 31 K HA -0.099 4.221 4.320 0.000 0.000 0.208 31 K C 2.639 179.150 176.600 -0.148 0.000 1.048 31 K CA 0.708 56.819 56.287 -0.295 0.000 0.928 31 K CB -0.567 31.812 32.500 -0.203 0.000 0.713 31 K HN 0.384 nan 8.250 nan 0.000 0.442 32 L N 0.863 122.048 121.223 -0.063 0.000 2.056 32 L HA -0.164 4.176 4.340 0.000 0.000 0.207 32 L C 2.367 179.323 176.870 0.144 0.000 1.078 32 L CA 1.284 56.136 54.840 0.020 0.000 0.749 32 L CB -0.307 41.719 42.059 -0.055 0.000 0.901 32 L HN 0.164 nan 8.230 nan 0.000 0.433 33 K N 0.276 120.711 120.400 0.059 0.000 2.097 33 K HA -0.173 4.147 4.320 0.000 0.000 0.206 33 K C 1.894 178.488 176.600 -0.011 0.000 1.049 33 K CA 1.170 57.495 56.287 0.063 0.000 0.933 33 K CB -0.063 32.478 32.500 0.068 0.000 0.717 33 K HN 0.236 nan 8.250 nan 0.000 0.442 34 K N 0.763 121.092 120.400 -0.119 0.000 2.555 34 K HA -0.054 4.266 4.320 0.000 0.000 0.193 34 K C 1.082 177.643 176.600 -0.064 0.000 1.032 34 K CA 0.719 56.930 56.287 -0.128 0.000 1.004 34 K CB 0.200 32.557 32.500 -0.239 0.000 0.804 34 K HN 0.068 nan 8.250 nan 0.000 0.496 35 K N -0.895 119.502 120.400 -0.005 0.000 2.358 35 K HA 0.102 4.422 4.320 0.000 0.000 0.200 35 K C 0.741 177.287 176.600 -0.090 0.000 1.030 35 K CA 0.388 56.674 56.287 -0.002 0.000 1.097 35 K CB 1.273 33.839 32.500 0.110 0.000 0.862 35 K HN 0.246 nan 8.250 nan 0.000 0.534 36 G N 1.109 109.872 108.800 -0.063 0.000 2.213 36 G HA2 -0.251 3.709 3.960 0.000 0.000 0.226 36 G HA3 -0.251 3.709 3.960 0.000 0.000 0.226 36 G C 0.054 174.877 174.900 -0.130 0.000 0.992 36 G CA -0.548 44.472 45.100 -0.133 0.000 0.632 36 G HN 0.170 nan 8.290 nan 0.000 0.511 37 F N 1.432 121.377 119.950 -0.008 0.000 2.506 37 F HA 0.518 5.045 4.527 0.000 0.000 0.351 37 F C 1.281 177.108 175.800 0.045 0.000 1.136 37 F CA 0.095 58.113 58.000 0.030 0.000 1.298 37 F CB 0.635 39.661 39.000 0.043 0.000 1.145 37 F HN 0.045 nan 8.300 nan 0.000 0.593 38 R N 2.607 123.282 120.500 0.291 0.000 2.295 38 R HA 0.574 4.914 4.340 0.000 0.000 0.324 38 R C -1.552 174.895 176.300 0.245 0.000 0.968 38 R CA -0.627 55.591 56.100 0.197 0.000 0.837 38 R CB 1.454 31.835 30.300 0.135 0.000 1.133 38 R HN 0.594 nan 8.270 nan 0.000 0.450 39 V N 2.838 122.865 119.914 0.188 0.000 2.513 39 V HA 0.569 4.689 4.120 0.000 0.000 0.299 39 V C -0.770 175.395 176.094 0.118 0.000 1.035 39 V CA -0.166 62.230 62.300 0.160 0.000 0.889 39 V CB 2.030 33.921 31.823 0.113 0.000 0.988 39 V HN 0.775 nan 8.190 nan 0.000 0.440 40 T N 5.770 120.377 114.554 0.089 0.000 2.794 40 T HA 0.588 4.938 4.350 0.000 0.000 0.280 40 T C -0.414 174.242 174.700 -0.074 0.000 0.987 40 T CA -0.268 61.852 62.100 0.034 0.000 0.993 40 T CB 1.390 70.316 68.868 0.097 0.000 0.939 40 T HN 0.707 nan 8.240 nan 0.000 0.449 41 V N 3.227 123.109 119.914 -0.053 0.000 2.427 41 V HA 0.618 4.738 4.120 0.000 0.000 0.286 41 V C 0.461 176.488 176.094 -0.111 0.000 1.034 41 V CA -0.522 61.728 62.300 -0.082 0.000 0.893 41 V CB 1.671 33.467 31.823 -0.045 0.000 0.982 41 V HN 0.938 nan 8.190 nan 0.000 0.452 42 T N 3.821 118.275 114.554 -0.167 0.000 2.841 42 T HA 0.827 5.177 4.350 0.000 0.000 0.285 42 T C -0.536 174.075 174.700 -0.149 0.000 0.991 42 T CA 0.361 62.358 62.100 -0.172 0.000 0.966 42 T CB 1.151 69.845 68.868 -0.291 0.000 0.962 42 T HN 1.209 nan 8.240 nan 0.000 0.438 43 A N 4.181 126.933 122.820 -0.114 0.000 2.511 43 A HA 0.711 5.031 4.320 0.000 0.000 0.293 43 A C -0.716 176.811 177.584 -0.094 0.000 1.098 43 A CA -0.997 50.971 52.037 -0.115 0.000 0.643 43 A CB 0.745 19.690 19.000 -0.091 0.000 1.302 43 A HN 0.909 nan 8.150 nan 0.000 0.446 44 N N -0.044 118.605 118.700 -0.086 0.000 2.317 44 N HA 0.335 5.075 4.740 0.000 0.000 0.245 44 N C -2.171 173.319 175.510 -0.033 0.000 1.294 44 N CA -0.948 52.070 53.050 -0.053 0.000 0.924 44 N CB -0.375 38.091 38.487 -0.034 0.000 1.186 44 N HN 0.127 nan 8.380 nan 0.000 0.495 45 P HA -0.148 nan 4.420 nan 0.000 0.214 45 P C 1.120 178.411 177.300 -0.014 0.000 1.163 45 P CA 2.788 65.880 63.100 -0.012 0.000 0.889 45 P CB -0.220 31.478 31.700 -0.004 0.000 0.790 46 A N -0.266 122.547 122.820 -0.013 0.000 1.908 46 A HA -0.162 4.158 4.320 0.000 0.000 0.218 46 A C 2.329 179.900 177.584 -0.022 0.000 1.181 46 A CA 2.297 54.326 52.037 -0.013 0.000 0.627 46 A CB -1.678 17.316 19.000 -0.009 0.000 0.818 46 A HN 0.194 nan 8.150 nan 0.000 0.445 47 A N -0.143 122.659 122.820 -0.030 0.000 1.883 47 A HA -0.102 4.218 4.320 0.000 0.000 0.217 47 A C 2.176 179.731 177.584 -0.047 0.000 1.186 47 A CA 1.603 53.613 52.037 -0.045 0.000 0.624 47 A CB -0.689 18.278 19.000 -0.055 0.000 0.822 47 A HN 0.485 nan 8.150 nan 0.000 0.444 48 L N -1.169 120.030 121.223 -0.041 0.000 2.083 48 L HA -0.207 4.133 4.340 0.000 0.000 0.209 48 L C 2.896 179.752 176.870 -0.024 0.000 1.083 48 L CA 1.468 56.288 54.840 -0.034 0.000 0.752 48 L CB -0.545 41.498 42.059 -0.028 0.000 0.899 48 L HN 0.405 nan 8.230 nan 0.000 0.433 49 R N -0.018 120.470 120.500 -0.020 0.000 2.075 49 R HA -0.111 4.229 4.340 0.000 0.000 0.232 49 R C 2.306 178.597 176.300 -0.015 0.000 1.126 49 R CA 1.038 57.130 56.100 -0.013 0.000 0.963 49 R CB -0.373 29.921 30.300 -0.010 0.000 0.858 49 R HN 0.326 nan 8.270 nan 0.000 0.435 50 L N 0.409 121.619 121.223 -0.022 0.000 2.083 50 L HA -0.180 4.160 4.340 0.000 0.000 0.209 50 L C 2.376 179.231 176.870 -0.026 0.000 1.083 50 L CA 0.993 55.818 54.840 -0.026 0.000 0.752 50 L CB -0.367 41.670 42.059 -0.036 0.000 0.899 50 L HN 0.037 nan 8.230 nan 0.000 0.433 51 V N -0.663 119.233 119.914 -0.030 0.000 2.358 51 V HA -0.282 3.838 4.120 0.000 0.000 0.246 51 V C 2.398 178.493 176.094 0.001 0.000 1.047 51 V CA 1.595 63.882 62.300 -0.021 0.000 1.035 51 V CB -0.494 31.312 31.823 -0.028 0.000 0.658 51 V HN 0.491 nan 8.190 nan 0.000 0.452 52 Q N -0.109 119.690 119.800 -0.002 0.000 2.124 52 Q HA -0.167 4.173 4.340 0.000 0.000 0.202 52 Q C 2.324 178.328 176.000 0.006 0.000 0.977 52 Q CA 2.070 57.876 55.803 0.004 0.000 0.850 52 Q CB -0.298 28.440 28.738 -0.000 0.000 0.901 52 Q HN 0.753 nan 8.270 nan 0.000 0.429 53 V N -3.010 116.905 119.914 0.003 0.000 2.788 53 V HA 0.100 4.220 4.120 0.000 0.000 0.251 53 V C 1.983 178.083 176.094 0.010 0.000 1.068 53 V CA 1.303 63.605 62.300 0.004 0.000 1.090 53 V CB -0.622 31.201 31.823 -0.000 0.000 0.710 53 V HN 0.213 nan 8.190 nan 0.000 0.467 54 A N 0.303 123.130 122.820 0.012 0.000 2.014 54 A HA -0.024 4.296 4.320 0.000 0.000 0.218 54 A C 1.417 179.035 177.584 0.057 0.000 1.163 54 A CA 1.530 53.579 52.037 0.021 0.000 0.652 54 A CB -0.367 18.635 19.000 0.004 0.000 0.808 54 A HN 0.630 nan 8.150 nan 0.000 0.449 55 D N -1.466 118.971 120.400 0.063 0.000 2.613 55 D HA 0.218 4.858 4.640 0.000 0.000 0.312 55 D C -1.748 174.571 176.300 0.031 0.000 1.202 55 D CA -1.732 52.322 54.000 0.090 0.000 0.825 55 D CB 0.849 41.741 40.800 0.153 0.000 1.113 55 D HN 0.079 nan 8.370 nan 0.000 0.502 56 P HA -0.145 nan 4.420 nan 0.000 0.217 56 P C 0.713 178.006 177.300 -0.011 0.000 1.148 56 P CA 0.988 64.088 63.100 0.002 0.000 0.828 56 P CB 0.580 32.281 31.700 0.002 0.000 0.783 57 E N -1.087 119.097 120.200 -0.028 0.000 2.479 57 E HA 0.156 4.506 4.350 0.000 0.000 0.193 57 E C 1.266 177.834 176.600 -0.054 0.000 1.049 57 E CA 0.412 56.785 56.400 -0.044 0.000 0.870 57 E CB -0.600 29.063 29.700 -0.061 0.000 0.944 57 E HN 0.293 nan 8.360 nan 0.000 0.492 58 G N 2.061 110.833 108.800 -0.046 0.000 2.314 58 G HA2 -0.278 3.682 3.960 0.000 0.000 0.292 58 G HA3 -0.278 3.682 3.960 0.000 0.000 0.292 58 G C 0.776 175.628 174.900 -0.080 0.000 1.059 58 G CA 0.532 45.611 45.100 -0.036 0.000 0.982 58 G HN 0.357 nan 8.290 nan 0.000 0.505 59 I N -1.572 118.881 120.570 -0.195 0.000 2.852 59 I HA 0.087 4.257 4.170 0.000 0.000 0.264 59 I C 1.880 177.793 176.117 -0.340 0.000 1.179 59 I CA 0.584 61.679 61.300 -0.341 0.000 1.480 59 I CB -0.011 37.648 38.000 -0.569 0.000 1.111 59 I HN 0.300 nan 8.210 nan 0.000 0.441 60 Y N -0.368 119.954 120.300 0.037 0.000 2.458 60 Y HA 0.256 4.806 4.550 0.000 0.000 0.256 60 Y C 0.953 176.889 175.900 0.058 0.000 1.159 60 Y CA -0.080 58.059 58.100 0.065 0.000 1.261 60 Y CB 0.200 38.684 38.460 0.040 0.000 1.119 60 Y HN -0.121 nan 8.280 nan 0.000 0.524 61 T N -0.643 113.999 114.554 0.146 0.000 2.906 61 T HA 0.261 4.611 4.350 0.000 0.000 0.295 61 T C 0.006 174.746 174.700 0.068 0.000 1.075 61 T CA -0.526 61.636 62.100 0.103 0.000 1.005 61 T CB 1.496 70.412 68.868 0.080 0.000 1.136 61 T HN 0.004 nan 8.240 nan 0.000 0.498 62 D N 0.955 121.396 120.400 0.070 0.000 2.455 62 D HA 0.238 4.878 4.640 0.000 0.000 0.228 62 D C 0.547 176.877 176.300 0.052 0.000 1.070 62 D CA 0.309 54.345 54.000 0.059 0.000 0.881 62 D CB 1.304 42.151 40.800 0.077 0.000 1.087 62 D HN 0.615 nan 8.370 nan 0.000 0.498 66 D N 4.596 124.997 120.400 0.001 0.000 2.472 66 D HA 0.156 4.796 4.640 0.000 0.000 0.237 66 D C 1.286 177.595 176.300 0.015 0.000 1.141 66 D CA 0.484 54.483 54.000 -0.001 0.000 0.875 66 D CB 0.996 41.803 40.800 0.011 0.000 1.192 66 D HN 0.524 nan 8.370 nan 0.000 0.450 67 L N 2.212 123.427 121.223 -0.014 0.000 1.978 67 L HA -0.218 4.122 4.340 0.000 0.000 0.218 67 L C 2.316 179.276 176.870 0.151 0.000 1.075 67 L CA 1.369 56.221 54.840 0.020 0.000 0.767 67 L CB -0.579 41.336 42.059 -0.241 0.000 0.890 67 L HN 0.603 nan 8.230 nan 0.000 0.434 68 E N -0.237 120.034 120.200 0.117 0.000 2.110 68 E HA -0.148 4.202 4.350 0.000 0.000 0.193 68 E C 2.385 179.055 176.600 0.116 0.000 0.988 68 E CA 1.342 57.823 56.400 0.134 0.000 0.804 68 E CB -0.200 29.562 29.700 0.103 0.000 0.745 68 E HN 0.400 nan 8.360 nan 0.000 0.458 69 S N 0.439 116.195 115.700 0.093 0.000 2.383 69 S HA -0.148 4.322 4.470 0.000 0.000 0.227 69 S C 2.137 176.804 174.600 0.111 0.000 1.026 69 S CA 0.985 59.235 58.200 0.083 0.000 0.981 69 S CB -0.410 62.825 63.200 0.060 0.000 0.818 69 S HN 0.429 nan 8.310 nan 0.000 0.472 70 C N 1.567 120.952 119.300 0.141 0.000 2.446 70 C HA 0.083 4.543 4.460 0.000 0.000 0.277 70 C C 2.374 177.531 174.990 0.279 0.000 1.275 70 C CA 0.256 59.383 59.018 0.182 0.000 1.727 70 C CB -1.409 26.414 27.740 0.139 0.000 2.010 70 C HN 0.573 nan 8.230 nan 0.000 0.486 71 I N 1.363 122.115 120.570 0.303 0.000 2.361 71 I HA -0.152 4.018 4.170 0.000 0.000 0.251 71 I C 1.941 178.138 176.117 0.133 0.000 1.133 71 I CA 1.310 62.739 61.300 0.215 0.000 1.413 71 I CB -0.536 37.528 38.000 0.106 0.000 1.073 71 I HN 0.475 nan 8.210 nan 0.000 0.424 72 N N 0.304 119.073 118.700 0.116 0.000 2.409 72 N HA -0.126 4.614 4.740 0.000 0.000 0.179 72 N C 1.468 177.027 175.510 0.082 0.000 1.032 72 N CA 0.984 54.083 53.050 0.082 0.000 0.898 72 N CB 0.198 38.725 38.487 0.066 0.000 0.971 72 N HN 0.424 nan 8.380 nan 0.000 0.441 73 E N -0.530 119.733 120.200 0.104 0.000 2.539 73 E HA 0.144 4.494 4.350 0.000 0.000 0.215 73 E C -0.330 176.338 176.600 0.114 0.000 0.965 73 E CA -0.290 56.166 56.400 0.094 0.000 1.019 73 E CB 0.510 30.260 29.700 0.084 0.000 1.059 73 E HN 0.007 nan 8.360 nan 0.000 0.496 74 L N 1.101 122.418 121.223 0.156 0.000 2.426 74 L HA 0.436 4.776 4.340 0.000 0.000 0.271 74 L C -0.534 176.422 176.870 0.142 0.000 1.169 74 L CA 0.199 55.151 54.840 0.188 0.000 0.836 74 L CB 1.052 43.275 42.059 0.273 0.000 1.112 74 L HN 0.012 nan 8.230 nan 0.000 0.465 75 A N 3.759 126.657 122.820 0.130 0.000 2.587 75 A HA 0.457 4.777 4.320 0.000 0.000 0.293 75 A C -0.849 176.793 177.584 0.098 0.000 1.087 75 A CA -0.715 51.379 52.037 0.095 0.000 0.692 75 A CB 0.766 19.803 19.000 0.062 0.000 1.291 75 A HN 0.678 nan 8.150 nan 0.000 0.407 76 E N -0.028 120.221 120.200 0.080 0.000 2.452 76 E HA 0.347 4.697 4.350 0.000 0.000 0.261 76 E C 1.208 177.845 176.600 0.061 0.000 0.987 76 E CA 1.508 57.955 56.400 0.078 0.000 0.926 76 E CB 0.178 29.914 29.700 0.061 0.000 0.934 76 E HN 1.876 nan 8.360 nan 0.000 0.452 77 G N 4.228 113.069 108.800 0.069 0.000 2.176 77 G HA2 -0.234 3.726 3.960 0.000 0.000 0.232 77 G HA3 -0.234 3.726 3.960 0.000 0.000 0.232 77 G C 0.529 175.428 174.900 -0.002 0.000 0.986 77 G CA 0.279 45.404 45.100 0.041 0.000 0.643 77 G HN 0.671 nan 8.290 nan 0.000 0.522 78 D N -0.683 119.711 120.400 -0.009 0.000 2.317 78 D HA 0.234 4.874 4.640 0.000 0.000 0.211 78 D C 0.370 176.350 176.300 -0.533 0.000 0.966 78 D CA 1.044 54.911 54.000 -0.220 0.000 0.876 78 D CB 0.090 40.797 40.800 -0.154 0.000 0.927 78 D HN 0.562 nan 8.370 nan 0.000 0.519 79 Y N -0.586 119.757 120.300 0.072 0.000 2.544 79 Y HA 0.181 4.731 4.550 0.000 0.000 0.342 79 Y C 0.843 176.820 175.900 0.129 0.000 1.062 79 Y CA -0.912 57.248 58.100 0.100 0.000 1.023 79 Y CB 1.508 40.004 38.460 0.060 0.000 1.308 79 Y HN -0.271 nan 8.280 nan 0.000 0.457 80 E N 1.170 121.587 120.200 0.362 0.000 2.481 80 E HA 0.127 4.477 4.350 0.000 0.000 0.198 80 E C -0.695 176.157 176.600 0.420 0.000 1.027 80 E CA 0.340 56.944 56.400 0.340 0.000 0.900 80 E CB 1.074 30.975 29.700 0.334 0.000 0.993 80 E HN 0.346 nan 8.360 nan 0.000 0.482 81 F N 1.207 121.264 119.950 0.179 0.000 2.581 81 F HA 0.490 5.017 4.527 -0.000 0.000 0.311 81 F C -1.922 173.845 175.800 -0.055 0.000 1.113 81 F CA -1.580 56.423 58.000 0.005 0.000 0.935 81 F CB 1.989 40.824 39.000 -0.276 0.000 1.232 81 F HN -0.113 nan 8.300 nan 0.000 0.445 82 L N 5.320 125.956 121.223 -0.979 0.000 2.409 82 L HA 0.921 5.261 4.340 0.000 0.000 0.272 82 L C -1.543 174.759 176.870 -0.946 0.000 0.980 82 L CA -0.437 53.970 54.840 -0.722 0.000 0.826 82 L CB 1.543 43.376 42.059 -0.378 0.000 1.268 82 L HN 0.738 nan 8.230 nan 0.000 0.407 83 A N 3.332 125.788 122.820 -0.607 0.000 2.343 83 A HA 0.897 5.217 4.320 0.000 0.000 0.308 83 A C -0.342 177.105 177.584 -0.228 0.000 1.092 83 A CA 0.028 51.814 52.037 -0.418 0.000 0.751 83 A CB 1.320 20.195 19.000 -0.209 0.000 1.203 83 A HN 0.952 nan 8.150 nan 0.000 0.452 84 G N 1.050 109.722 108.800 -0.213 0.000 2.609 84 G HA2 0.584 4.544 3.960 0.000 0.000 0.308 84 G HA3 0.584 4.544 3.960 0.000 0.000 0.308 84 G C -1.069 173.780 174.900 -0.085 0.000 1.369 84 G CA -0.423 44.638 45.100 -0.065 0.000 0.958 84 G HN 0.407 nan 8.290 nan 0.000 0.499 85 F N 1.471 121.438 119.950 0.028 0.000 2.410 85 F HA 0.426 4.953 4.527 0.000 0.000 0.348 85 F C 0.494 176.360 175.800 0.109 0.000 1.106 85 F CA -0.287 57.797 58.000 0.138 0.000 1.163 85 F CB 2.165 41.284 39.000 0.198 0.000 1.129 85 F HN 0.152 nan 8.300 nan 0.000 0.516 86 V N 5.927 125.961 119.914 0.199 0.000 2.383 86 V HA 0.200 4.320 4.120 0.000 0.000 0.264 86 V C -1.889 174.062 176.094 -0.239 0.000 1.001 86 V CA -0.911 61.395 62.300 0.008 0.000 0.828 86 V CB 1.115 32.933 31.823 -0.008 0.000 1.069 86 V HN 0.598 nan 8.190 nan 0.000 0.451 87 P HA 0.093 nan 4.420 nan 0.000 0.251 87 P C -0.081 177.036 177.300 -0.304 0.000 1.223 87 P CA 0.699 63.391 63.100 -0.680 0.000 0.796 87 P CB 0.549 31.831 31.700 -0.697 0.000 1.068 88 N N -2.240 116.362 118.700 -0.163 0.000 3.261 88 N HA 0.046 4.786 4.740 0.000 0.000 0.248 88 N C 0.096 175.580 175.510 -0.044 0.000 1.498 88 N CA -0.553 52.443 53.050 -0.090 0.000 0.884 88 N CB -0.471 37.976 38.487 -0.067 0.000 1.428 88 N HN -0.456 nan 8.380 nan 0.000 0.517 89 D N 0.016 120.397 120.400 -0.033 0.000 2.116 89 D HA -0.132 4.508 4.640 0.000 0.000 0.193 89 D C 1.779 178.075 176.300 -0.006 0.000 0.998 89 D CA 2.495 56.481 54.000 -0.023 0.000 0.836 89 D CB -0.663 40.121 40.800 -0.027 0.000 0.951 89 D HN 0.672 nan 8.370 nan 0.000 0.449 90 A N 1.034 123.862 122.820 0.012 0.000 1.908 90 A HA -0.111 4.209 4.320 0.000 0.000 0.218 90 A C 2.337 180.006 177.584 0.141 0.000 1.181 90 A CA 2.600 54.670 52.037 0.054 0.000 0.627 90 A CB -0.795 18.255 19.000 0.082 0.000 0.818 90 A HN 0.260 nan 8.150 nan 0.000 0.445 91 A N -0.298 122.593 122.820 0.118 0.000 1.898 91 A HA 0.186 4.506 4.320 0.000 0.000 0.216 91 A C 2.514 180.178 177.584 0.132 0.000 1.181 91 A CA 2.062 54.191 52.037 0.152 0.000 0.620 91 A CB -1.021 18.028 19.000 0.081 0.000 0.819 91 A HN 1.069 nan 8.150 nan 0.000 0.442 92 A N 0.009 122.863 122.820 0.055 0.000 1.877 92 A HA 0.123 4.443 4.320 0.000 0.000 0.216 92 A C 2.527 180.125 177.584 0.024 0.000 1.186 92 A CA 2.231 54.286 52.037 0.029 0.000 0.620 92 A CB -1.114 17.883 19.000 -0.005 0.000 0.822 92 A HN 1.105 nan 8.150 nan 0.000 0.443 93 A N -1.689 121.124 122.820 -0.010 0.000 1.940 93 A HA -0.134 4.186 4.320 0.000 0.000 0.219 93 A C 2.113 179.631 177.584 -0.109 0.000 1.176 93 A CA 1.606 53.592 52.037 -0.085 0.000 0.631 93 A CB -0.819 18.090 19.000 -0.152 0.000 0.814 93 A HN 0.635 nan 8.150 nan 0.000 0.446 94 Y N -1.119 119.150 120.300 -0.050 0.000 2.200 94 Y HA -0.163 4.387 4.550 0.000 0.000 0.290 94 Y C 2.288 178.185 175.900 -0.006 0.000 1.137 94 Y CA 1.336 59.383 58.100 -0.089 0.000 1.163 94 Y CB -0.139 38.347 38.460 0.045 0.000 0.988 94 Y HN 0.371 nan 8.280 nan 0.000 0.518 95 L N -0.634 120.742 121.223 0.255 0.000 2.083 95 L HA -0.153 4.187 4.340 0.000 0.000 0.209 95 L C 2.060 178.999 176.870 0.114 0.000 1.083 95 L CA 1.415 56.386 54.840 0.217 0.000 0.752 95 L CB -0.864 41.262 42.059 0.111 0.000 0.899 95 L HN 0.031 nan 8.230 nan 0.000 0.433 96 V N -0.629 119.307 119.914 0.037 0.000 2.295 96 V HA -0.298 3.822 4.120 0.000 0.000 0.246 96 V C 2.485 178.563 176.094 -0.027 0.000 1.049 96 V CA 2.237 64.534 62.300 -0.005 0.000 1.024 96 V CB -1.126 30.678 31.823 -0.033 0.000 0.648 96 V HN 0.539 nan 8.190 nan 0.000 0.447 97 T N 0.180 114.676 114.554 -0.098 0.000 2.652 97 T HA -0.176 4.174 4.350 0.000 0.000 0.267 97 T C 1.701 176.326 174.700 -0.125 0.000 1.039 97 T CA 1.872 63.866 62.100 -0.176 0.000 1.153 97 T CB -0.411 68.246 68.868 -0.350 0.000 0.863 97 T HN 0.323 nan 8.240 nan 0.000 0.428 98 F N 1.630 121.602 119.950 0.037 0.000 2.171 98 F HA 0.042 4.569 4.527 0.000 0.000 0.300 98 F C 2.604 178.401 175.800 -0.004 0.000 1.090 98 F CA 0.436 58.448 58.000 0.020 0.000 1.293 98 F CB -1.053 37.948 39.000 0.001 0.000 1.013 98 F HN 0.142 nan 8.300 nan 0.000 0.486 99 A N 0.033 122.947 122.820 0.156 0.000 1.930 99 A HA -0.021 4.299 4.320 0.000 0.000 0.217 99 A C 2.600 180.219 177.584 0.057 0.000 1.175 99 A CA 1.643 53.725 52.037 0.074 0.000 0.627 99 A CB -1.539 17.480 19.000 0.033 0.000 0.815 99 A HN 0.388 nan 8.150 nan 0.000 0.443 100 G N -0.088 108.736 108.800 0.040 0.000 2.422 100 G HA2 -0.153 3.807 3.960 0.000 0.000 0.218 100 G HA3 -0.153 3.807 3.960 0.000 0.000 0.218 100 G C 1.501 176.426 174.900 0.042 0.000 1.146 100 G CA 1.120 46.235 45.100 0.025 0.000 0.769 100 G HN 0.484 nan 8.290 nan 0.000 0.547 101 I N 0.038 120.647 120.570 0.065 0.000 2.233 101 I HA -0.033 4.137 4.170 0.000 0.000 0.243 101 I C 2.603 178.782 176.117 0.102 0.000 1.093 101 I CA 0.643 61.995 61.300 0.086 0.000 1.380 101 I CB -0.132 37.942 38.000 0.122 0.000 1.067 101 I HN 0.106 nan 8.210 nan 0.000 0.413 102 L N 0.107 121.402 121.223 0.121 0.000 2.131 102 L HA -0.075 4.265 4.340 0.000 0.000 0.206 102 L C 0.839 177.762 176.870 0.089 0.000 1.087 102 L CA 0.463 55.375 54.840 0.120 0.000 0.767 102 L CB -0.568 41.569 42.059 0.129 0.000 0.917 102 L HN 0.393 nan 8.230 nan 0.000 0.441 103 N N 0.184 118.925 118.700 0.068 0.000 2.714 103 N HA -0.191 4.549 4.740 0.000 0.000 0.253 103 N C -0.205 175.342 175.510 0.063 0.000 1.024 103 N CA 0.998 54.081 53.050 0.055 0.000 0.726 103 N CB -0.828 37.690 38.487 0.052 0.000 0.908 103 N HN 0.397 nan 8.380 nan 0.000 0.542 104 T N -0.955 113.635 114.554 0.061 0.000 2.693 104 T HA 0.346 4.696 4.350 0.000 0.000 0.278 104 T C -1.116 173.623 174.700 0.066 0.000 0.994 104 T CA -0.570 61.579 62.100 0.081 0.000 1.033 104 T CB 1.067 70.001 68.868 0.111 0.000 1.342 104 T HN 0.269 nan 8.240 nan 0.000 0.538 105 E N 1.194 121.470 120.200 0.125 0.000 2.406 105 E HA 0.227 4.577 4.350 0.000 0.000 0.258 105 E C -0.879 175.707 176.600 -0.023 0.000 1.043 105 E CA 0.323 56.822 56.400 0.165 0.000 0.929 105 E CB 0.241 30.166 29.700 0.376 0.000 0.969 105 E HN 0.456 nan 8.360 nan 0.000 0.462 106 T N 4.665 119.191 114.554 -0.046 0.000 2.856 106 T HA 0.493 4.843 4.350 0.000 0.000 0.283 106 T C -1.081 173.521 174.700 -0.164 0.000 1.008 106 T CA -0.697 61.278 62.100 -0.209 0.000 0.997 106 T CB 1.130 69.926 68.868 -0.120 0.000 0.992 106 T HN 0.345 nan 8.240 nan 0.000 0.454 107 L N 2.590 123.619 121.223 -0.323 0.000 2.409 107 L HA 0.839 5.179 4.340 0.000 0.000 0.272 107 L C -0.954 175.746 176.870 -0.283 0.000 0.980 107 L CA -0.643 54.030 54.840 -0.278 0.000 0.826 107 L CB 1.255 43.090 42.059 -0.374 0.000 1.268 107 L HN 0.774 nan 8.230 nan 0.000 0.407 108 A N 6.338 129.029 122.820 -0.214 0.000 2.288 108 A HA 0.771 5.091 4.320 0.000 0.000 0.320 108 A C -0.715 176.741 177.584 -0.213 0.000 1.217 108 A CA -0.368 51.561 52.037 -0.180 0.000 0.840 108 A CB 0.344 19.285 19.000 -0.098 0.000 1.179 108 A HN 0.682 nan 8.150 nan 0.000 0.504 109 I N 4.270 124.678 120.570 -0.269 0.000 2.371 109 I HA 0.293 4.463 4.170 0.000 0.000 0.282 109 I C -0.665 175.459 176.117 0.011 0.000 1.031 109 I CA -0.040 61.105 61.300 -0.258 0.000 1.180 109 I CB 0.887 38.498 38.000 -0.648 0.000 1.336 109 I HN 0.512 nan 8.210 nan 0.000 0.467 110 I N 7.159 127.767 120.570 0.064 0.000 2.392 110 I HA 0.495 4.665 4.170 0.000 0.000 0.295 110 I C -0.670 175.598 176.117 0.251 0.000 0.985 110 I CA -0.677 60.686 61.300 0.106 0.000 1.221 110 I CB 1.250 39.258 38.000 0.013 0.000 1.366 110 I HN 0.411 nan 8.210 nan 0.000 0.467 111 F N 3.200 123.155 119.950 0.007 0.000 2.650 111 F HA 0.786 5.313 4.527 0.000 0.000 0.310 111 F C -1.413 174.401 175.800 0.023 0.000 1.112 111 F CA -0.964 57.046 58.000 0.016 0.000 0.986 111 F CB 1.425 40.442 39.000 0.029 0.000 1.285 111 F HN 0.465 nan 8.300 nan 0.000 0.440 112 D N 0.516 120.978 120.400 0.104 0.000 2.783 112 D HA 0.325 4.965 4.640 0.000 0.000 0.253 112 D C -0.037 176.310 176.300 0.079 0.000 1.206 112 D CA -0.556 53.465 54.000 0.036 0.000 0.740 112 D CB 1.406 42.173 40.800 -0.056 0.000 1.313 112 D HN 0.493 nan 8.370 nan 0.000 0.427 113 R N 0.484 121.021 120.500 0.061 0.000 2.200 113 R HA 0.082 4.422 4.340 0.000 0.000 0.208 113 R C -0.161 176.151 176.300 0.020 0.000 1.033 113 R CA 0.462 56.587 56.100 0.041 0.000 1.000 113 R CB -0.279 30.026 30.300 0.008 0.000 0.906 113 R HN 0.436 nan 8.270 nan 0.000 0.462 114 D N 0.178 120.582 120.400 0.007 0.000 2.295 114 D HA 0.178 4.818 4.640 0.000 0.000 0.248 114 D C 0.764 177.067 176.300 0.004 0.000 1.154 114 D CA -0.055 53.946 54.000 0.001 0.000 0.857 114 D CB 1.616 42.410 40.800 -0.010 0.000 1.117 114 D HN 0.030 nan 8.370 nan 0.000 0.468 115 A N 4.338 127.162 122.820 0.007 0.000 1.972 115 A HA -0.192 4.128 4.320 0.000 0.000 0.219 115 A C 1.668 179.253 177.584 0.001 0.000 1.169 115 A CA 1.281 53.323 52.037 0.008 0.000 0.635 115 A CB -0.113 18.893 19.000 0.009 0.000 0.810 115 A HN 0.583 nan 8.150 nan 0.000 0.446 116 D N -0.216 120.182 120.400 -0.003 0.000 2.097 116 D HA -0.100 4.540 4.640 0.000 0.000 0.197 116 D C 2.098 178.391 176.300 -0.011 0.000 0.984 116 D CA 1.478 55.474 54.000 -0.006 0.000 0.826 116 D CB -0.515 40.281 40.800 -0.007 0.000 0.973 116 D HN 0.217 nan 8.370 nan 0.000 0.460 117 V N 0.916 120.821 119.914 -0.015 0.000 2.332 117 V HA -0.228 3.892 4.120 0.000 0.000 0.248 117 V C 2.527 178.604 176.094 -0.028 0.000 1.055 117 V CA 1.108 63.392 62.300 -0.025 0.000 1.038 117 V CB -0.403 31.401 31.823 -0.033 0.000 0.651 117 V HN 0.109 nan 8.190 nan 0.000 0.450 118 L N -0.188 121.024 121.223 -0.018 0.000 2.046 118 L HA -0.179 4.161 4.340 0.000 0.000 0.208 118 L C 2.493 179.356 176.870 -0.011 0.000 1.077 118 L CA 1.996 56.828 54.840 -0.013 0.000 0.747 118 L CB -0.754 41.309 42.059 0.006 0.000 0.896 118 L HN 0.377 nan 8.230 nan 0.000 0.432 119 E N -0.371 119.824 120.200 -0.007 0.000 2.058 119 E HA -0.253 4.097 4.350 0.000 0.000 0.194 119 E C 2.008 178.602 176.600 -0.011 0.000 0.997 119 E CA 1.464 57.860 56.400 -0.006 0.000 0.801 119 E CB 0.057 29.755 29.700 -0.004 0.000 0.746 119 E HN 0.571 nan 8.360 nan 0.000 0.450 120 E N 0.355 120.546 120.200 -0.015 0.000 2.051 120 E HA -0.202 4.148 4.350 0.000 0.000 0.192 120 E C 2.327 178.914 176.600 -0.021 0.000 0.991 120 E CA 1.068 57.458 56.400 -0.018 0.000 0.799 120 E CB -0.123 29.565 29.700 -0.021 0.000 0.748 120 E HN 0.317 nan 8.360 nan 0.000 0.449 121 L N 0.670 121.877 121.223 -0.026 0.000 2.093 121 L HA -0.162 4.178 4.340 0.000 0.000 0.208 121 L C 2.515 179.371 176.870 -0.023 0.000 1.085 121 L CA 0.617 55.439 54.840 -0.030 0.000 0.755 121 L CB -0.410 41.622 42.059 -0.044 0.000 0.904 121 L HN 0.049 nan 8.230 nan 0.000 0.435 122 V N 0.169 120.073 119.914 -0.017 0.000 2.261 122 V HA -0.278 3.842 4.120 0.000 0.000 0.246 122 V C 2.270 178.358 176.094 -0.010 0.000 1.047 122 V CA 1.898 64.191 62.300 -0.011 0.000 1.015 122 V CB -0.666 31.154 31.823 -0.005 0.000 0.642 122 V HN 0.475 nan 8.190 nan 0.000 0.446 123 N N 0.214 118.908 118.700 -0.010 0.000 2.036 123 N HA -0.225 4.515 4.740 0.000 0.000 0.195 123 N C 1.888 177.392 175.510 -0.011 0.000 1.037 123 N CA 1.865 54.910 53.050 -0.009 0.000 0.855 123 N CB -0.508 37.973 38.487 -0.009 0.000 1.033 123 N HN 0.632 nan 8.380 nan 0.000 0.423 124 E N 0.696 120.887 120.200 -0.015 0.000 2.070 124 E HA -0.108 4.242 4.350 0.000 0.000 0.197 124 E C 0.605 177.196 176.600 -0.016 0.000 1.004 124 E CA 0.797 57.187 56.400 -0.017 0.000 0.805 124 E CB -0.088 29.599 29.700 -0.021 0.000 0.744 124 E HN 0.151 nan 8.360 nan 0.000 0.451 128 T N 0.356 114.905 114.554 -0.009 0.000 3.056 128 T HA 0.332 4.682 4.350 0.000 0.000 0.243 128 T C 0.547 175.243 174.700 -0.007 0.000 0.995 128 T CA 0.293 62.387 62.100 -0.011 0.000 1.091 128 T CB 0.798 69.656 68.868 -0.016 0.000 0.990 128 T HN -0.100 nan 8.240 nan 0.000 0.464 129 L N 1.717 122.936 121.223 -0.006 0.000 2.322 129 L HA 0.505 4.845 4.340 0.000 0.000 0.269 129 L C -0.452 176.419 176.870 0.003 0.000 1.012 129 L CA -0.977 53.861 54.840 -0.003 0.000 0.815 129 L CB 1.431 43.485 42.059 -0.007 0.000 1.295 129 L HN 0.140 nan 8.230 nan 0.000 0.438 130 D N 2.009 122.414 120.400 0.008 0.000 2.485 130 D HA 0.520 5.160 4.640 0.000 0.000 0.221 130 D C -1.106 175.205 176.300 0.017 0.000 1.112 130 D CA 0.043 54.053 54.000 0.017 0.000 0.911 130 D CB 1.056 41.869 40.800 0.022 0.000 1.019 130 D HN 0.606 nan 8.370 nan 0.000 0.516 131 A N 3.556 126.386 122.820 0.016 0.000 2.589 131 A HA 0.401 4.721 4.320 0.000 0.000 0.296 131 A C -0.585 177.014 177.584 0.026 0.000 1.062 131 A CA -0.799 51.246 52.037 0.013 0.000 0.686 131 A CB 1.218 20.203 19.000 -0.023 0.000 1.282 131 A HN 0.445 nan 8.150 nan 0.000 0.404 132 E N 0.769 121.002 120.200 0.055 0.000 2.373 132 E HA 0.439 4.789 4.350 0.000 0.000 0.267 132 E C -0.754 175.845 176.600 -0.002 0.000 1.032 132 E CA 0.230 56.678 56.400 0.079 0.000 0.889 132 E CB 0.940 30.773 29.700 0.223 0.000 0.984 132 E HN 0.494 nan 8.360 nan 0.000 0.425 133 I N 3.849 124.421 120.570 0.004 0.000 2.433 133 I HA 0.386 4.556 4.170 0.000 0.000 0.292 133 I C -0.366 175.732 176.117 -0.032 0.000 1.001 133 I CA -0.661 60.619 61.300 -0.033 0.000 1.119 133 I CB 1.276 39.267 38.000 -0.015 0.000 1.289 133 I HN 0.324 nan 8.210 nan 0.000 0.438 134 I N 5.155 125.681 120.570 -0.074 0.000 2.436 134 I HA 0.672 4.842 4.170 0.000 0.000 0.289 134 I C -0.335 175.764 176.117 -0.030 0.000 1.010 134 I CA -0.409 60.858 61.300 -0.055 0.000 1.098 134 I CB 1.994 39.927 38.000 -0.111 0.000 1.266 134 I HN 0.653 nan 8.210 nan 0.000 0.434 135 A N 5.196 128.018 122.820 0.004 0.000 2.427 135 A HA 0.955 5.275 4.320 0.000 0.000 0.298 135 A C -1.210 176.400 177.584 0.045 0.000 1.036 135 A CA -0.427 51.630 52.037 0.033 0.000 0.701 135 A CB 1.749 20.763 19.000 0.023 0.000 1.250 135 A HN 0.818 nan 8.150 nan 0.000 0.412 136 A N 1.858 124.725 122.820 0.078 0.000 2.572 136 A HA 0.796 5.116 4.320 0.000 0.000 0.295 136 A C -0.658 176.986 177.584 0.099 0.000 1.072 136 A CA -0.765 51.313 52.037 0.069 0.000 0.691 136 A CB 1.158 20.185 19.000 0.045 0.000 1.291 136 A HN 0.778 nan 8.150 nan 0.000 0.404 137 R N 0.513 121.057 120.500 0.073 0.000 2.220 137 R HA 0.566 4.906 4.340 0.000 0.000 0.340 137 R C -0.262 176.089 176.300 0.085 0.000 1.076 137 R CA 0.435 56.583 56.100 0.079 0.000 0.920 137 R CB 0.893 31.225 30.300 0.053 0.000 1.062 137 R HN 0.934 nan 8.270 nan 0.000 0.469 138 A N 1.683 124.576 122.820 0.122 0.000 2.547 138 A HA 0.312 4.632 4.320 0.000 0.000 0.297 138 A C -0.976 176.679 177.584 0.118 0.000 1.056 138 A CA -0.665 51.425 52.037 0.089 0.000 0.688 138 A CB 1.263 20.282 19.000 0.032 0.000 1.282 138 A HN 0.833 nan 8.150 nan 0.000 0.400 139 H N 0.646 119.633 119.070 -0.139 0.000 2.067 139 H HA 0.071 4.628 4.556 0.000 0.000 0.220 139 H C 0.982 176.100 175.328 -0.350 0.000 0.883 139 H CA 1.487 57.355 56.048 -0.299 0.000 1.042 139 H CB 0.739 30.145 29.762 -0.593 0.000 1.305 139 H HN 0.943 nan 8.280 nan 0.000 0.430 140 H N -0.976 118.137 119.070 0.071 0.000 2.788 140 H HA 0.186 4.742 4.556 0.000 0.000 0.262 140 H C 0.470 175.781 175.328 -0.028 0.000 0.968 140 H CA -0.129 55.915 56.048 -0.007 0.000 1.218 140 H CB 0.045 29.855 29.762 0.079 0.000 1.443 140 H HN 0.035 nan 8.280 nan 0.000 0.478 141 N N 3.115 121.903 118.700 0.147 0.000 2.414 141 N HA 0.077 4.817 4.740 0.000 0.000 0.256 141 N C -1.751 173.747 175.510 -0.021 0.000 1.029 141 N CA -2.302 50.783 53.050 0.059 0.000 0.948 141 N CB 1.478 40.013 38.487 0.080 0.000 1.102 141 N HN 0.091 nan 8.380 nan 0.000 0.496 142 P HA 0.039 nan 4.420 nan 0.000 0.240 142 P C 0.875 178.103 177.300 -0.120 0.000 1.190 142 P CA 0.265 63.292 63.100 -0.123 0.000 0.781 142 P CB 0.305 31.912 31.700 -0.156 0.000 0.931 143 A N 2.014 124.782 122.820 -0.088 0.000 1.881 143 A HA -0.173 4.147 4.320 0.000 0.000 0.219 143 A C 0.006 177.551 177.584 -0.065 0.000 1.215 143 A CA 2.418 54.407 52.037 -0.080 0.000 0.648 143 A CB -2.311 16.662 19.000 -0.046 0.000 0.832 143 A HN 0.211 nan 8.150 nan 0.000 0.455 144 P HA -0.166 nan 4.420 nan 0.000 0.215 144 P C 1.491 178.772 177.300 -0.032 0.000 1.157 144 P CA 1.180 64.267 63.100 -0.022 0.000 0.874 144 P CB -0.160 31.537 31.700 -0.004 0.000 0.790 145 L N -1.466 119.724 121.223 -0.056 0.000 2.072 145 L HA -0.091 4.249 4.340 0.000 0.000 0.205 145 L C 2.841 179.671 176.870 -0.066 0.000 1.079 145 L CA 1.101 55.903 54.840 -0.064 0.000 0.752 145 L CB -0.648 41.350 42.059 -0.103 0.000 0.906 145 L HN -0.113 nan 8.230 nan 0.000 0.436 146 R N 0.475 120.901 120.500 -0.124 0.000 2.081 146 R HA -0.142 4.198 4.340 0.000 0.000 0.235 146 R C 2.105 178.361 176.300 -0.075 0.000 1.131 146 R CA 1.728 57.709 56.100 -0.199 0.000 0.960 146 R CB -0.438 29.633 30.300 -0.383 0.000 0.856 146 R HN 0.210 nan 8.270 nan 0.000 0.436 147 V N 1.344 121.229 119.914 -0.049 0.000 2.295 147 V HA -0.230 3.890 4.120 0.000 0.000 0.246 147 V C 2.594 178.712 176.094 0.040 0.000 1.049 147 V CA 2.094 64.396 62.300 0.002 0.000 1.024 147 V CB -0.547 31.274 31.823 -0.003 0.000 0.648 147 V HN 0.378 nan 8.190 nan 0.000 0.447 148 R N -0.471 120.048 120.500 0.031 0.000 2.120 148 R HA -0.050 4.290 4.340 0.000 0.000 0.234 148 R C 2.215 178.573 176.300 0.097 0.000 1.123 148 R CA 1.449 57.581 56.100 0.054 0.000 0.975 148 R CB -0.378 29.940 30.300 0.029 0.000 0.866 148 R HN 0.454 nan 8.270 nan 0.000 0.446 149 I N 0.742 121.366 120.570 0.089 0.000 2.286 149 I HA -0.235 3.935 4.170 0.000 0.000 0.245 149 I C 1.632 177.884 176.117 0.226 0.000 1.104 149 I CA 1.129 62.517 61.300 0.147 0.000 1.397 149 I CB -0.219 37.870 38.000 0.148 0.000 1.072 149 I HN 0.060 nan 8.210 nan 0.000 0.417 150 D N 0.877 121.399 120.400 0.203 0.000 2.116 150 D HA -0.185 4.455 4.640 0.000 0.000 0.193 150 D C 2.329 178.709 176.300 0.134 0.000 0.998 150 D CA 1.311 55.422 54.000 0.185 0.000 0.836 150 D CB -0.229 40.664 40.800 0.155 0.000 0.951 150 D HN 0.256 nan 8.370 nan 0.000 0.449 151 R N -0.452 120.121 120.500 0.121 0.000 2.080 151 R HA -0.089 4.251 4.340 0.000 0.000 0.236 151 R C 1.404 177.766 176.300 0.103 0.000 1.137 151 R CA 0.339 56.495 56.100 0.092 0.000 0.943 151 R CB -0.511 29.839 30.300 0.084 0.000 0.846 151 R HN 0.177 nan 8.270 nan 0.000 0.431 155 E N 1.302 121.394 120.200 -0.180 0.000 2.406 155 E HA 0.163 4.513 4.350 0.000 0.000 0.200 155 E C -0.330 176.100 176.600 -0.283 0.000 1.034 155 E CA -0.005 56.278 56.400 -0.196 0.000 1.057 155 E CB 0.105 29.699 29.700 -0.178 0.000 1.751 155 E HN -0.195 nan 8.360 nan 0.000 0.525 156 K N 3.254 123.358 120.400 -0.495 0.000 2.484 156 K HA 0.074 4.394 4.320 0.000 0.000 0.280 156 K C -2.121 174.177 176.600 -0.504 0.000 1.013 156 K CA -0.718 55.221 56.287 -0.581 0.000 1.029 156 K CB -0.405 31.494 32.500 -1.001 0.000 0.902 156 K HN 0.133 nan 8.250 nan 0.000 0.481 157 P HA 0.000 nan 4.420 nan 0.000 0.216 157 P CA 0.000 63.019 63.100 -0.135 0.000 0.800 157 P CB 0.000 31.735 31.700 0.059 0.000 0.726