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 2i8g_1_B DATA FIRST_RESID 2 DATA SEQUENCE VHDSALPFDA LPXPPQXXXG FEEcPYLDSQ WVADTNGQRX TGQGVDTRFD DATA SEQUENCE TPAcVFWSYP EAPQATVXVR HXPSEEEAIR VVDWAAPIDT TEPAEEPDGW DATA SEQUENCE SGGRAGHEEG AVYAVQKGPV AVVVWSNQQQ SLKAELXAKE AIARLGL 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 2 V HA 0.000 nan 4.120 nan 0.000 0.244 2 V C 0.000 175.968 176.094 -0.210 0.000 1.182 2 V CA 0.000 62.213 62.300 -0.145 0.000 1.235 2 V CB 0.000 31.783 31.823 -0.067 0.000 1.184 3 H N 3.114 122.200 119.070 0.027 0.000 2.499 3 H HA 0.399 4.953 4.556 -0.004 0.000 0.340 3 H C -0.132 175.227 175.328 0.051 0.000 1.148 3 H CA -0.069 56.006 56.048 0.046 0.000 1.215 3 H CB 1.786 31.607 29.762 0.097 0.000 1.529 3 H HN 0.809 nan 8.280 nan 0.000 0.510 4 D N 0.902 121.420 120.400 0.196 0.000 2.701 4 D HA -0.186 4.452 4.640 -0.004 0.000 0.235 4 D C 0.121 176.387 176.300 -0.055 0.000 1.155 4 D CA 1.248 55.308 54.000 0.100 0.000 0.649 4 D CB -1.504 39.445 40.800 0.248 0.000 1.050 4 D HN 0.661 nan 8.370 nan 0.000 0.425 5 S N -2.425 113.245 115.700 -0.051 0.000 3.473 5 S HA -0.205 4.262 4.470 -0.004 0.000 0.339 5 S C 1.165 175.730 174.600 -0.058 0.000 1.148 5 S CA 1.399 59.551 58.200 -0.080 0.000 0.969 5 S CB -1.629 61.485 63.200 -0.143 0.000 0.936 5 S HN 1.899 nan 8.310 nan 0.000 0.530 6 A N -1.512 121.301 122.820 -0.011 0.000 2.826 6 A HA -0.237 4.080 4.320 -0.004 0.000 0.274 6 A C 0.451 178.032 177.584 -0.004 0.000 1.443 6 A CA 1.418 53.461 52.037 0.010 0.000 0.833 6 A CB -2.032 16.968 19.000 0.000 0.000 1.023 6 A HN 0.776 nan 8.150 nan 0.000 0.600 7 L N 0.819 122.025 121.223 -0.028 0.000 2.461 7 L HA 0.295 4.632 4.340 -0.004 0.000 0.272 7 L C -0.759 176.112 176.870 0.003 0.000 1.197 7 L CA -1.307 53.505 54.840 -0.047 0.000 0.836 7 L CB 0.150 42.140 42.059 -0.114 0.000 1.105 7 L HN 0.363 nan 8.230 nan 0.000 0.477 8 P HA -0.021 nan 4.420 nan 0.000 0.273 8 P C 0.570 177.805 177.300 -0.108 0.000 1.250 8 P CA -0.368 62.716 63.100 -0.026 0.000 0.793 8 P CB 0.382 32.023 31.700 -0.098 0.000 1.011 9 F N 0.534 120.402 119.950 -0.137 0.000 2.250 9 F HA -0.152 4.372 4.527 -0.004 0.000 0.301 9 F C 0.986 176.489 175.800 -0.495 0.000 1.077 9 F CA 1.573 59.461 58.000 -0.186 0.000 1.348 9 F CB -1.574 37.336 39.000 -0.150 0.000 1.040 9 F HN 0.156 nan 8.300 nan 0.000 0.509 10 D N 0.619 119.928 120.400 -1.818 0.000 2.427 10 D HA 0.285 4.922 4.640 -0.004 0.000 0.224 10 D C 0.608 176.351 176.300 -0.928 0.000 1.157 10 D CA 0.024 52.746 54.000 -2.129 0.000 0.828 10 D CB -0.687 38.774 40.800 -2.232 0.000 0.974 10 D HN 0.414 nan 8.370 nan 0.000 0.498 11 A N 0.541 123.093 122.820 -0.447 0.000 2.498 11 A HA 0.433 4.750 4.320 -0.004 0.000 0.239 11 A C -0.047 177.627 177.584 0.150 0.000 1.068 11 A CA -0.091 51.910 52.037 -0.059 0.000 0.766 11 A CB 0.158 19.217 19.000 0.098 0.000 1.003 11 A HN 0.392 nan 8.150 nan 0.000 0.497 12 L N 2.957 124.285 121.223 0.174 0.000 2.342 12 L HA 0.441 4.778 4.340 -0.004 0.000 0.271 12 L C -1.813 175.187 176.870 0.216 0.000 1.008 12 L CA -1.961 52.982 54.840 0.170 0.000 0.818 12 L CB 1.593 43.676 42.059 0.040 0.000 1.296 12 L HN 0.553 nan 8.230 nan 0.000 0.427 16 P HA 0.552 nan 4.420 nan 0.000 0.342 16 P C -0.921 176.393 177.300 0.024 0.000 1.369 16 P CA 0.173 63.295 63.100 0.037 0.000 0.800 16 P CB 0.567 32.284 31.700 0.028 0.000 1.884 22 F N 0.856 120.820 119.950 0.025 0.000 2.671 22 F HA 0.642 5.166 4.527 -0.005 0.000 0.332 22 F C -0.713 175.107 175.800 0.033 0.000 1.189 22 F CA -0.586 57.441 58.000 0.045 0.000 0.988 22 F CB 2.004 41.033 39.000 0.048 0.000 1.258 22 F HN 0.312 nan 8.300 nan 0.000 0.471 23 E N 5.706 125.814 120.200 -0.153 0.000 2.244 23 E HA 0.121 4.468 4.350 -0.004 0.000 0.260 23 E C -0.990 175.466 176.600 -0.240 0.000 0.884 23 E CA -0.549 55.811 56.400 -0.066 0.000 0.777 23 E CB 1.779 31.453 29.700 -0.044 0.000 1.197 23 E HN 0.848 nan 8.360 nan 0.000 0.416 24 E N 1.537 121.686 120.200 -0.085 0.000 2.413 24 E HA 0.022 4.370 4.350 -0.004 0.000 0.263 24 E C -0.150 176.370 176.600 -0.132 0.000 1.015 24 E CA -0.360 55.982 56.400 -0.097 0.000 0.916 24 E CB 0.766 30.535 29.700 0.115 0.000 0.947 24 E HN 0.280 nan 8.360 nan 0.000 0.440 25 c N 5.388 123.890 118.600 -0.164 0.000 2.627 25 c HA 0.155 4.723 4.570 -0.004 0.000 0.404 25 c C -1.199 172.778 174.090 -0.188 0.000 1.340 25 c CA -1.587 54.595 56.329 -0.245 0.000 1.758 25 c CB -0.216 42.175 42.510 -0.198 0.000 2.501 25 c HN 0.714 nan 8.230 nan 0.000 0.588 26 P HA -0.070 nan 4.420 nan 0.000 0.222 26 P C 0.139 177.474 177.300 0.059 0.000 1.147 26 P CA 1.525 64.627 63.100 0.003 0.000 0.790 26 P CB -0.138 31.629 31.700 0.111 0.000 0.780 27 Y N -3.683 116.649 120.300 0.054 0.000 2.527 27 Y HA 0.556 5.104 4.550 -0.004 0.000 0.247 27 Y C 0.086 175.993 175.900 0.012 0.000 1.138 27 Y CA -0.852 57.262 58.100 0.024 0.000 1.228 27 Y CB -0.178 38.294 38.460 0.019 0.000 1.252 27 Y HN -0.283 nan 8.280 nan 0.000 0.531 28 L N 1.622 122.791 121.223 -0.091 0.000 2.436 28 L HA 0.368 4.706 4.340 -0.004 0.000 0.268 28 L C -1.334 175.570 176.870 0.057 0.000 0.974 28 L CA -0.998 53.842 54.840 -0.000 0.000 0.826 28 L CB 2.400 44.499 42.059 0.067 0.000 1.291 28 L HN 0.011 nan 8.230 nan 0.000 0.406 29 D N 0.648 121.086 120.400 0.063 0.000 2.350 29 D HA 0.096 4.733 4.640 -0.004 0.000 0.249 29 D C 1.004 177.412 176.300 0.179 0.000 1.119 29 D CA 0.216 54.289 54.000 0.121 0.000 0.886 29 D CB 1.722 42.579 40.800 0.096 0.000 1.195 29 D HN 0.438 nan 8.370 nan 0.000 0.437 30 S N 2.422 118.247 115.700 0.208 0.000 2.359 30 S HA -0.233 4.235 4.470 -0.004 0.000 0.224 30 S C 1.692 176.381 174.600 0.149 0.000 1.035 30 S CA 1.437 59.775 58.200 0.229 0.000 1.018 30 S CB -0.181 63.249 63.200 0.383 0.000 0.876 30 S HN 0.639 nan 8.310 nan 0.000 0.448 31 Q N -1.157 118.738 119.800 0.160 0.000 2.096 31 Q HA -0.200 4.138 4.340 -0.004 0.000 0.204 31 Q C 1.892 177.948 176.000 0.094 0.000 0.982 31 Q CA 1.894 57.766 55.803 0.114 0.000 0.850 31 Q CB -0.309 28.497 28.738 0.113 0.000 0.901 31 Q HN 0.807 nan 8.270 nan 0.000 0.422 32 W N 0.527 121.799 121.300 -0.047 0.000 2.381 32 W HA -0.166 4.493 4.660 -0.001 0.000 0.301 32 W C 1.869 178.308 176.519 -0.133 0.000 1.205 32 W CA 1.138 58.437 57.345 -0.077 0.000 1.285 32 W CB -0.171 29.246 29.460 -0.072 0.000 1.133 32 W HN -0.176 nan 8.180 nan 0.000 0.521 33 V N 1.461 121.326 119.914 -0.081 0.000 2.287 33 V HA -0.335 3.783 4.120 -0.004 0.000 0.248 33 V C 2.530 178.398 176.094 -0.377 0.000 1.053 33 V CA 2.307 64.365 62.300 -0.403 0.000 1.027 33 V CB -1.783 29.638 31.823 -0.669 0.000 0.646 33 V HN 0.328 nan 8.190 nan 0.000 0.447 34 A N -0.173 122.524 122.820 -0.205 0.000 1.883 34 A HA -0.268 4.050 4.320 -0.004 0.000 0.217 34 A C 2.030 179.506 177.584 -0.180 0.000 1.186 34 A CA 2.141 54.099 52.037 -0.132 0.000 0.624 34 A CB -0.634 18.352 19.000 -0.023 0.000 0.822 34 A HN 0.561 nan 8.150 nan 0.000 0.444 35 D N -0.822 119.445 120.400 -0.222 0.000 2.117 35 D HA -0.073 4.565 4.640 -0.004 0.000 0.198 35 D C 2.046 178.134 176.300 -0.352 0.000 0.982 35 D CA 1.804 55.661 54.000 -0.237 0.000 0.828 35 D CB -0.584 40.093 40.800 -0.205 0.000 0.967 35 D HN 0.405 nan 8.370 nan 0.000 0.464 36 T N 0.673 114.868 114.554 -0.597 0.000 2.701 36 T HA -0.134 4.213 4.350 -0.004 0.000 0.263 36 T C 1.813 176.267 174.700 -0.411 0.000 1.040 36 T CA 1.276 62.980 62.100 -0.660 0.000 1.147 36 T CB -0.247 67.903 68.868 -1.196 0.000 0.865 36 T HN 0.042 nan 8.240 nan 0.000 0.426 37 N N -0.054 118.423 118.700 -0.371 0.000 2.250 37 N HA 0.052 4.790 4.740 -0.004 0.000 0.181 37 N C 1.319 176.729 175.510 -0.168 0.000 1.017 37 N CA 1.441 54.344 53.050 -0.245 0.000 0.866 37 N CB -0.017 38.333 38.487 -0.227 0.000 0.985 37 N HN 0.501 nan 8.380 nan 0.000 0.429 38 G N -1.223 107.485 108.800 -0.154 0.000 2.192 38 G HA2 -0.186 3.771 3.960 -0.004 0.000 0.193 38 G HA3 -0.186 3.771 3.960 -0.004 0.000 0.193 38 G C -0.396 174.480 174.900 -0.040 0.000 0.999 38 G CA -0.223 44.820 45.100 -0.094 0.000 0.659 38 G HN 0.401 nan 8.290 nan 0.000 0.503 39 Q N 0.208 119.987 119.800 -0.035 0.000 2.342 39 Q HA 0.641 4.979 4.340 -0.004 0.000 0.267 39 Q C 0.587 176.615 176.000 0.047 0.000 1.038 39 Q CA -0.948 54.873 55.803 0.029 0.000 0.832 39 Q CB 1.819 30.558 28.738 0.002 0.000 1.323 39 Q HN 0.382 nan 8.270 nan 0.000 0.448 43 G N 0.680 109.697 108.800 0.362 0.000 2.489 43 G HA2 0.614 4.572 3.960 -0.004 0.000 0.305 43 G HA3 0.614 4.572 3.960 -0.004 0.000 0.305 43 G C -2.360 172.731 174.900 0.318 0.000 1.311 43 G CA -0.184 45.169 45.100 0.422 0.000 0.813 43 G HN 0.527 nan 8.290 nan 0.000 0.480 44 Q N -1.229 118.584 119.800 0.021 0.000 2.527 44 Q HA 0.647 4.985 4.340 -0.004 0.000 0.280 44 Q C -0.865 175.001 176.000 -0.222 0.000 0.977 44 Q CA -0.796 54.904 55.803 -0.171 0.000 0.837 44 Q CB 1.643 30.065 28.738 -0.527 0.000 1.454 44 Q HN 1.635 nan 8.270 nan 0.000 0.387 45 G N 0.248 108.933 108.800 -0.192 0.000 2.680 45 G HA2 0.729 4.686 3.960 -0.004 0.000 0.290 45 G HA3 0.729 4.686 3.960 -0.004 0.000 0.290 45 G C -0.960 173.830 174.900 -0.183 0.000 1.355 45 G CA -0.339 44.696 45.100 -0.109 0.000 0.903 45 G HN 1.063 nan 8.290 nan 0.000 0.474 46 V N -1.984 117.877 119.914 -0.089 0.000 2.914 46 V HA 0.812 4.930 4.120 -0.004 0.000 0.314 46 V C -1.490 174.628 176.094 0.039 0.000 1.084 46 V CA -1.093 61.175 62.300 -0.053 0.000 0.963 46 V CB 2.291 34.091 31.823 -0.038 0.000 1.025 46 V HN 0.607 nan 8.190 nan 0.000 0.432 47 D N 2.420 122.887 120.400 0.113 0.000 2.454 47 D HA 0.314 4.952 4.640 -0.004 0.000 0.247 47 D C 0.996 177.449 176.300 0.255 0.000 1.129 47 D CA 0.302 54.420 54.000 0.196 0.000 0.877 47 D CB 1.854 42.849 40.800 0.324 0.000 1.082 47 D HN 0.938 nan 8.370 nan 0.000 0.537 48 T N 0.852 115.492 114.554 0.143 0.000 3.194 48 T HA 0.076 4.424 4.350 -0.004 0.000 0.251 48 T C 1.493 176.232 174.700 0.064 0.000 1.132 48 T CA 0.062 62.236 62.100 0.123 0.000 1.028 48 T CB -0.045 68.867 68.868 0.074 0.000 0.976 48 T HN 0.259 nan 8.240 nan 0.000 0.535 49 R N -0.075 120.411 120.500 -0.023 0.000 2.152 49 R HA 0.110 4.448 4.340 -0.004 0.000 0.232 49 R C -0.238 175.881 176.300 -0.302 0.000 1.117 49 R CA 0.652 56.614 56.100 -0.229 0.000 0.981 49 R CB -0.261 29.791 30.300 -0.414 0.000 0.870 49 R HN 0.433 nan 8.270 nan 0.000 0.451 50 F N 1.180 121.178 119.950 0.080 0.000 2.396 50 F HA 0.074 4.599 4.527 -0.003 0.000 0.343 50 F C 1.318 177.180 175.800 0.103 0.000 1.104 50 F CA -0.771 57.294 58.000 0.109 0.000 1.161 50 F CB 0.742 39.822 39.000 0.133 0.000 1.146 50 F HN -0.211 nan 8.300 nan 0.000 0.522 51 D N 0.769 121.323 120.400 0.256 0.000 2.204 51 D HA -0.172 4.466 4.640 -0.004 0.000 0.189 51 D C 0.648 177.028 176.300 0.134 0.000 1.006 51 D CA 1.686 55.764 54.000 0.129 0.000 0.855 51 D CB -0.441 40.366 40.800 0.012 0.000 0.946 51 D HN 0.389 nan 8.370 nan 0.000 0.448 52 T N 2.805 117.476 114.554 0.195 0.000 2.728 52 T HA 0.338 4.686 4.350 -0.004 0.000 0.296 52 T C -2.462 172.402 174.700 0.273 0.000 0.940 52 T CA -1.432 60.782 62.100 0.189 0.000 1.013 52 T CB 1.760 70.707 68.868 0.132 0.000 0.912 52 T HN -0.109 nan 8.240 nan 0.000 0.484 53 P HA 0.236 nan 4.420 nan 0.000 0.266 53 P C -0.651 176.824 177.300 0.293 0.000 1.195 53 P CA -0.305 62.973 63.100 0.296 0.000 0.768 53 P CB 0.394 32.219 31.700 0.208 0.000 0.838 54 A N 2.689 125.625 122.820 0.194 0.000 2.351 54 A HA 0.436 4.754 4.320 -0.004 0.000 0.257 54 A C -0.247 177.342 177.584 0.008 0.000 1.087 54 A CA -0.086 51.978 52.037 0.045 0.000 0.798 54 A CB 0.121 19.022 19.000 -0.164 0.000 1.033 54 A HN 0.601 nan 8.150 nan 0.000 0.488 55 c N 1.147 119.708 118.600 -0.065 0.000 2.441 55 c HA 0.642 5.209 4.570 -0.004 0.000 0.318 55 c C -0.230 173.574 174.090 -0.478 0.000 1.222 55 c CA -0.534 55.585 56.329 -0.350 0.000 1.474 55 c CB 0.779 43.018 42.510 -0.452 0.000 2.125 55 c HN 0.641 nan 8.230 nan 0.000 0.479 56 V N 3.128 122.632 119.914 -0.685 0.000 2.540 56 V HA 0.605 4.722 4.120 -0.004 0.000 0.302 56 V C -0.904 174.625 176.094 -0.941 0.000 1.035 56 V CA -0.361 61.539 62.300 -0.668 0.000 0.873 56 V CB 1.429 32.950 31.823 -0.503 0.000 0.992 56 V HN 0.728 nan 8.190 nan 0.000 0.428 57 F N 2.722 122.400 119.950 -0.454 0.000 2.477 57 F HA 0.632 5.157 4.527 -0.002 0.000 0.335 57 F C -0.587 174.997 175.800 -0.360 0.000 1.130 57 F CA -0.565 57.257 58.000 -0.297 0.000 0.948 57 F CB 1.427 40.331 39.000 -0.160 0.000 1.154 57 F HN 0.413 nan 8.300 nan 0.000 0.439 58 W N 1.704 123.057 121.300 0.088 0.000 2.570 58 W HA 0.741 5.398 4.660 -0.005 0.000 0.337 58 W C 0.358 176.907 176.519 0.050 0.000 1.067 58 W CA -0.615 56.753 57.345 0.039 0.000 1.229 58 W CB 1.637 31.107 29.460 0.015 0.000 1.355 58 W HN 0.442 nan 8.180 nan 0.000 0.555 59 S N 0.411 116.244 115.700 0.222 0.000 2.993 59 S HA 0.261 4.728 4.470 -0.004 0.000 0.281 59 S C 0.839 175.504 174.600 0.110 0.000 1.033 59 S CA -0.398 57.874 58.200 0.120 0.000 0.950 59 S CB -0.399 62.773 63.200 -0.046 0.000 1.349 59 S HN 0.505 nan 8.310 nan 0.000 0.652 60 Y N 0.318 120.688 120.300 0.116 0.000 2.293 60 Y HA 0.364 4.911 4.550 -0.005 0.000 0.291 60 Y C -1.564 174.393 175.900 0.095 0.000 1.137 60 Y CA -0.421 57.732 58.100 0.089 0.000 1.202 60 Y CB -2.668 35.826 38.460 0.058 0.000 0.990 60 Y HN 0.224 nan 8.280 nan 0.000 0.537 61 P HA -0.006 nan 4.420 nan 0.000 0.270 61 P C 0.611 177.963 177.300 0.087 0.000 1.223 61 P CA 0.207 63.271 63.100 -0.060 0.000 0.785 61 P CB 0.777 32.365 31.700 -0.187 0.000 0.923 62 E N 0.646 120.908 120.200 0.103 0.000 2.106 62 E HA -0.060 4.288 4.350 -0.004 0.000 0.192 62 E C 0.373 177.133 176.600 0.266 0.000 0.984 62 E CA 0.413 56.898 56.400 0.140 0.000 0.806 62 E CB -0.238 29.514 29.700 0.085 0.000 0.750 62 E HN 0.426 nan 8.360 nan 0.000 0.458 63 A N 2.601 125.518 122.820 0.162 0.000 2.401 63 A HA 0.340 4.658 4.320 -0.004 0.000 0.259 63 A C -2.301 175.312 177.584 0.049 0.000 1.103 63 A CA -1.585 50.520 52.037 0.112 0.000 0.789 63 A CB 0.080 19.087 19.000 0.011 0.000 1.035 63 A HN 0.065 nan 8.150 nan 0.000 0.491 64 P HA 0.006 nan 4.420 nan 0.000 0.268 64 P C 0.544 177.729 177.300 -0.193 0.000 1.208 64 P CA 0.032 62.888 63.100 -0.407 0.000 0.777 64 P CB 0.466 31.677 31.700 -0.815 0.000 0.875 65 Q N 1.916 121.637 119.800 -0.132 0.000 2.230 65 Q HA 0.107 4.445 4.340 -0.004 0.000 0.202 65 Q C 0.022 175.982 176.000 -0.067 0.000 0.963 65 Q CA 0.767 56.515 55.803 -0.092 0.000 0.866 65 Q CB 0.111 28.805 28.738 -0.073 0.000 0.931 65 Q HN 0.396 nan 8.270 nan 0.000 0.452 66 A N 0.082 122.880 122.820 -0.037 0.000 2.566 66 A HA 0.606 4.924 4.320 -0.004 0.000 0.297 66 A C -1.135 176.525 177.584 0.127 0.000 1.059 66 A CA -0.671 51.397 52.037 0.051 0.000 0.691 66 A CB 2.160 21.164 19.000 0.007 0.000 1.282 66 A HN 0.081 nan 8.150 nan 0.000 0.401 67 T N 1.485 116.138 114.554 0.166 0.000 2.848 67 T HA 0.641 4.989 4.350 -0.004 0.000 0.285 67 T C -0.393 174.472 174.700 0.274 0.000 0.995 67 T CA -0.355 61.851 62.100 0.175 0.000 0.970 67 T CB 1.408 70.356 68.868 0.134 0.000 0.976 67 T HN 0.717 nan 8.240 nan 0.000 0.441 71 R N 2.381 122.890 120.500 0.015 0.000 2.338 71 R HA 0.705 5.043 4.340 -0.004 0.000 0.317 71 R C -0.557 175.725 176.300 -0.030 0.000 0.968 71 R CA -0.561 55.605 56.100 0.109 0.000 0.849 71 R CB 1.451 31.830 30.300 0.131 0.000 1.128 71 R HN 0.807 nan 8.270 nan 0.000 0.448 75 S N -0.810 114.905 115.700 0.026 0.000 2.588 75 S HA 0.382 4.850 4.470 -0.004 0.000 0.269 75 S C 0.775 175.366 174.600 -0.014 0.000 1.157 75 S CA 0.000 58.203 58.200 0.004 0.000 0.824 75 S CB 2.737 65.940 63.200 0.004 0.000 1.126 75 S HN 0.071 nan 8.310 nan 0.000 0.464 76 E N 0.771 120.953 120.200 -0.030 0.000 2.077 76 E HA -0.210 4.138 4.350 -0.004 0.000 0.193 76 E C 1.542 178.123 176.600 -0.032 0.000 0.989 76 E CA 1.612 57.985 56.400 -0.045 0.000 0.800 76 E CB -0.224 29.442 29.700 -0.058 0.000 0.746 76 E HN 0.751 nan 8.360 nan 0.000 0.452 77 E N -0.044 120.140 120.200 -0.027 0.000 2.070 77 E HA -0.232 4.116 4.350 -0.004 0.000 0.197 77 E C 2.043 178.628 176.600 -0.024 0.000 1.004 77 E CA 1.290 57.673 56.400 -0.028 0.000 0.805 77 E CB 0.084 29.767 29.700 -0.029 0.000 0.744 77 E HN 0.271 nan 8.360 nan 0.000 0.451 78 E N -0.368 119.826 120.200 -0.011 0.000 2.152 78 E HA -0.125 4.223 4.350 -0.004 0.000 0.192 78 E C 1.846 178.470 176.600 0.041 0.000 0.983 78 E CA 0.772 57.177 56.400 0.008 0.000 0.818 78 E CB -0.025 29.693 29.700 0.031 0.000 0.758 78 E HN 0.279 nan 8.360 nan 0.000 0.467 79 A N 1.128 123.963 122.820 0.025 0.000 1.930 79 A HA -0.110 4.208 4.320 -0.004 0.000 0.217 79 A C 2.254 179.866 177.584 0.048 0.000 1.175 79 A CA 0.783 52.842 52.037 0.037 0.000 0.627 79 A CB -0.517 18.478 19.000 -0.007 0.000 0.815 79 A HN 0.153 nan 8.150 nan 0.000 0.443 80 I N -1.041 119.539 120.570 0.017 0.000 2.286 80 I HA -0.247 3.921 4.170 -0.004 0.000 0.248 80 I C 2.704 178.848 176.117 0.045 0.000 1.115 80 I CA 1.529 62.839 61.300 0.018 0.000 1.392 80 I CB -0.335 37.660 38.000 -0.010 0.000 1.065 80 I HN 0.367 nan 8.210 nan 0.000 0.418 81 R N 0.861 121.377 120.500 0.026 0.000 2.081 81 R HA -0.152 4.185 4.340 -0.004 0.000 0.235 81 R C 2.331 178.755 176.300 0.207 0.000 1.131 81 R CA 1.524 57.627 56.100 0.006 0.000 0.960 81 R CB -0.163 30.038 30.300 -0.165 0.000 0.856 81 R HN 0.153 nan 8.270 nan 0.000 0.436 82 V N 0.256 120.331 119.914 0.268 0.000 2.252 82 V HA -0.272 3.846 4.120 -0.004 0.000 0.249 82 V C 2.391 178.734 176.094 0.415 0.000 1.056 82 V CA 1.908 64.465 62.300 0.427 0.000 1.022 82 V CB -0.423 31.579 31.823 0.299 0.000 0.641 82 V HN 0.203 nan 8.190 nan 0.000 0.445 83 V N 0.260 120.301 119.914 0.211 0.000 2.343 83 V HA -0.253 3.865 4.120 -0.004 0.000 0.247 83 V C 2.257 178.411 176.094 0.101 0.000 1.051 83 V CA 2.251 64.614 62.300 0.104 0.000 1.036 83 V CB -0.730 31.116 31.823 0.038 0.000 0.654 83 V HN 0.578 nan 8.190 nan 0.000 0.451 84 D N -1.376 119.102 120.400 0.132 0.000 2.178 84 D HA -0.195 4.442 4.640 -0.004 0.000 0.202 84 D C 1.675 178.104 176.300 0.214 0.000 0.974 84 D CA 1.196 55.268 54.000 0.119 0.000 0.841 84 D CB -0.254 40.597 40.800 0.086 0.000 0.953 84 D HN 0.704 nan 8.370 nan 0.000 0.478 85 W N 2.160 123.548 121.300 0.148 0.000 2.378 85 W HA -0.067 4.592 4.660 -0.003 0.000 0.313 85 W C 2.341 178.980 176.519 0.200 0.000 1.197 85 W CA 2.149 59.633 57.345 0.232 0.000 1.304 85 W CB -0.484 29.234 29.460 0.431 0.000 1.148 85 W HN -0.064 nan 8.180 nan 0.000 0.494 86 A N 0.734 123.489 122.820 -0.109 0.000 1.902 86 A HA 0.218 4.536 4.320 -0.004 0.000 0.217 86 A C 1.455 178.909 177.584 -0.217 0.000 1.181 86 A CA 1.571 53.379 52.037 -0.382 0.000 0.623 86 A CB -1.170 17.638 19.000 -0.320 0.000 0.818 86 A HN 0.527 nan 8.150 nan 0.000 0.443 87 A N 0.045 122.794 122.820 -0.119 0.000 2.842 87 A HA 0.611 4.929 4.320 -0.004 0.000 0.339 87 A C -2.923 174.637 177.584 -0.039 0.000 1.177 87 A CA -1.538 50.440 52.037 -0.098 0.000 0.797 87 A CB 0.192 19.105 19.000 -0.145 0.000 1.094 87 A HN 0.154 nan 8.150 nan 0.000 0.474 88 P HA 0.012 nan 4.420 nan 0.000 0.266 88 P C 1.208 178.510 177.300 0.005 0.000 1.195 88 P CA -0.193 62.915 63.100 0.014 0.000 0.768 88 P CB 0.575 32.288 31.700 0.022 0.000 0.838 89 I N 2.593 123.170 120.570 0.011 0.000 2.248 89 I HA -0.232 3.936 4.170 -0.004 0.000 0.248 89 I C 1.416 177.534 176.117 0.001 0.000 1.107 89 I CA 2.130 63.432 61.300 0.002 0.000 1.373 89 I CB -1.152 36.851 38.000 0.006 0.000 1.055 89 I HN 0.459 nan 8.210 nan 0.000 0.418 90 D N -0.848 119.557 120.400 0.008 0.000 2.349 90 D HA -0.080 4.558 4.640 -0.004 0.000 0.215 90 D C 1.277 177.581 176.300 0.007 0.000 1.016 90 D CA 0.807 54.811 54.000 0.007 0.000 0.870 90 D CB -0.434 40.372 40.800 0.010 0.000 0.917 90 D HN 0.377 nan 8.370 nan 0.000 0.524 91 T N -3.389 111.170 114.554 0.008 0.000 3.170 91 T HA 0.261 4.609 4.350 -0.004 0.000 0.288 91 T C 0.409 175.118 174.700 0.014 0.000 0.992 91 T CA -0.068 62.040 62.100 0.014 0.000 0.909 91 T CB -0.217 68.662 68.868 0.019 0.000 1.133 91 T HN 0.198 nan 8.240 nan 0.000 0.530 92 T N -0.679 113.874 114.554 -0.001 0.000 2.896 92 T HA 0.673 5.021 4.350 -0.004 0.000 0.297 92 T C -0.958 173.728 174.700 -0.023 0.000 1.108 92 T CA -0.933 61.157 62.100 -0.016 0.000 1.004 92 T CB 2.645 71.488 68.868 -0.041 0.000 1.159 92 T HN 0.456 nan 8.240 nan 0.000 0.499 93 E N 0.845 121.027 120.200 -0.030 0.000 2.227 93 E HA 0.603 4.951 4.350 -0.004 0.000 0.268 93 E C -2.829 173.741 176.600 -0.051 0.000 0.990 93 E CA -2.548 53.834 56.400 -0.028 0.000 0.856 93 E CB 0.619 30.310 29.700 -0.015 0.000 1.159 93 E HN 0.278 nan 8.360 nan 0.000 0.401 94 P HA 0.061 nan 4.420 nan 0.000 0.267 94 P C -1.241 176.015 177.300 -0.072 0.000 1.200 94 P CA 0.143 63.210 63.100 -0.055 0.000 0.772 94 P CB 0.710 32.393 31.700 -0.028 0.000 0.855 95 A N 2.583 125.327 122.820 -0.127 0.000 2.335 95 A HA 0.458 4.776 4.320 -0.004 0.000 0.304 95 A C 0.059 177.606 177.584 -0.061 0.000 1.118 95 A CA -0.306 51.633 52.037 -0.163 0.000 0.757 95 A CB 0.832 19.442 19.000 -0.650 0.000 1.188 95 A HN 0.428 nan 8.150 nan 0.000 0.460 96 E N 1.643 121.872 120.200 0.049 0.000 2.968 96 E HA 0.151 4.498 4.350 -0.004 0.000 0.202 96 E C -0.716 175.969 176.600 0.142 0.000 0.979 96 E CA 0.198 56.648 56.400 0.084 0.000 1.192 96 E CB 0.840 30.571 29.700 0.052 0.000 1.059 96 E HN 0.830 nan 8.360 nan 0.000 0.470 97 E N 1.643 121.961 120.200 0.196 0.000 2.288 97 E HA 0.375 4.723 4.350 -0.004 0.000 0.268 97 E C -2.499 174.192 176.600 0.153 0.000 0.885 97 E CA -2.101 54.404 56.400 0.174 0.000 0.767 97 E CB 2.509 32.279 29.700 0.117 0.000 1.220 97 E HN -0.108 nan 8.360 nan 0.000 0.427 98 P HA 0.002 nan 4.420 nan 0.000 0.277 98 P C -0.508 176.942 177.300 0.249 0.000 1.276 98 P CA -0.325 62.821 63.100 0.076 0.000 0.788 98 P CB 0.416 32.105 31.700 -0.018 0.000 1.114 99 D N -1.510 119.002 120.400 0.187 0.000 2.493 99 D HA 0.265 4.903 4.640 -0.004 0.000 0.240 99 D C 1.380 177.804 176.300 0.207 0.000 1.142 99 D CA 1.867 55.965 54.000 0.163 0.000 0.872 99 D CB -0.523 40.334 40.800 0.095 0.000 1.173 99 D HN 0.700 nan 8.370 nan 0.000 0.467 100 G N 2.244 111.112 108.800 0.114 0.000 2.195 100 G HA2 -0.265 3.693 3.960 -0.004 0.000 0.246 100 G HA3 -0.265 3.693 3.960 -0.004 0.000 0.246 100 G C -0.185 174.636 174.900 -0.133 0.000 0.984 100 G CA 0.003 45.090 45.100 -0.021 0.000 0.633 100 G HN 0.459 nan 8.290 nan 0.000 0.525 101 W N 0.563 121.858 121.300 -0.010 0.000 2.578 101 W HA 0.780 5.438 4.660 -0.003 0.000 0.346 101 W C 0.416 176.918 176.519 -0.029 0.000 1.075 101 W CA -0.240 57.094 57.345 -0.017 0.000 1.233 101 W CB 2.047 31.508 29.460 0.003 0.000 1.358 101 W HN 0.315 nan 8.180 nan 0.000 0.574 102 S N 0.806 116.603 115.700 0.162 0.000 2.546 102 S HA 0.845 5.313 4.470 -0.004 0.000 0.272 102 S C -0.289 174.315 174.600 0.007 0.000 1.140 102 S CA 0.201 58.431 58.200 0.050 0.000 0.920 102 S CB 0.966 64.168 63.200 0.002 0.000 1.083 102 S HN 0.929 nan 8.310 nan 0.000 0.476 103 G N 2.247 111.009 108.800 -0.062 0.000 2.552 103 G HA2 0.586 4.544 3.960 -0.004 0.000 0.137 103 G HA3 0.586 4.544 3.960 -0.004 0.000 0.137 103 G C -0.288 174.510 174.900 -0.170 0.000 1.135 103 G CA 0.089 45.119 45.100 -0.116 0.000 1.047 103 G HN 1.291 nan 8.290 nan 0.000 0.501 104 G N -0.641 108.008 108.800 -0.252 0.000 2.672 104 G HA2 0.819 4.777 3.960 -0.004 0.000 0.292 104 G HA3 0.819 4.777 3.960 -0.004 0.000 0.292 104 G C -0.966 173.743 174.900 -0.318 0.000 1.375 104 G CA -0.286 44.680 45.100 -0.224 0.000 0.890 104 G HN 1.095 nan 8.290 nan 0.000 0.476 105 R N -0.927 119.452 120.500 -0.202 0.000 2.739 105 R HA 0.880 5.218 4.340 -0.004 0.000 0.271 105 R C -1.162 175.099 176.300 -0.064 0.000 1.010 105 R CA -0.877 55.139 56.100 -0.140 0.000 0.897 105 R CB 1.790 32.060 30.300 -0.049 0.000 1.236 105 R HN 1.558 nan 8.270 nan 0.000 0.466 106 A N 0.469 123.259 122.820 -0.049 0.000 2.597 106 A HA 0.765 5.082 4.320 -0.004 0.000 0.292 106 A C -1.367 176.169 177.584 -0.080 0.000 1.057 106 A CA -0.333 51.683 52.037 -0.035 0.000 0.674 106 A CB 1.729 20.727 19.000 -0.002 0.000 1.278 106 A HN 1.008 nan 8.150 nan 0.000 0.416 107 G N -0.338 108.414 108.800 -0.080 0.000 2.524 107 G HA2 0.759 4.716 3.960 -0.004 0.000 0.310 107 G HA3 0.759 4.716 3.960 -0.004 0.000 0.310 107 G C -0.861 173.970 174.900 -0.115 0.000 1.279 107 G CA 0.071 45.075 45.100 -0.159 0.000 0.974 107 G HN 1.843 nan 8.290 nan 0.000 0.484 108 H N -1.960 117.112 119.070 0.005 0.000 3.318 108 H HA 0.521 5.075 4.556 -0.004 0.000 0.291 108 H C 1.067 176.398 175.328 0.004 0.000 1.628 108 H CA -0.350 55.700 56.048 0.003 0.000 1.202 108 H CB 0.589 30.352 29.762 0.003 0.000 1.802 108 H HN 0.338 nan 8.280 nan 0.000 0.671 109 E N 0.517 120.902 120.200 0.308 0.000 2.033 109 E HA -0.228 4.120 4.350 -0.004 0.000 0.199 109 E C 0.947 177.659 176.600 0.187 0.000 1.011 109 E CA 2.037 58.545 56.400 0.179 0.000 0.815 109 E CB -0.175 29.592 29.700 0.111 0.000 0.755 109 E HN 0.755 nan 8.360 nan 0.000 0.451 110 E N -0.326 120.088 120.200 0.356 0.000 2.511 110 E HA 0.129 4.477 4.350 -0.004 0.000 0.196 110 E C 0.773 177.429 176.600 0.093 0.000 1.066 110 E CA 0.256 56.784 56.400 0.213 0.000 0.871 110 E CB 0.275 30.115 29.700 0.233 0.000 0.863 110 E HN 0.383 nan 8.360 nan 0.000 0.520 111 G N 0.361 109.123 108.800 -0.064 0.000 2.260 111 G HA2 0.288 4.245 3.960 -0.004 0.000 0.250 111 G HA3 0.288 4.245 3.960 -0.004 0.000 0.250 111 G C -1.566 173.144 174.900 -0.318 0.000 1.340 111 G CA -0.540 44.472 45.100 -0.146 0.000 1.056 111 G HN 0.297 nan 8.290 nan 0.000 0.471 112 A N -1.823 120.890 122.820 -0.177 0.000 2.566 112 A HA 1.018 5.336 4.320 -0.004 0.000 0.292 112 A C -1.109 176.433 177.584 -0.070 0.000 1.112 112 A CA 0.003 51.941 52.037 -0.164 0.000 0.707 112 A CB 1.965 20.901 19.000 -0.107 0.000 1.302 112 A HN 2.223 nan 8.150 nan 0.000 0.409 113 V N 0.228 120.084 119.914 -0.096 0.000 2.971 113 V HA 0.749 4.866 4.120 -0.004 0.000 0.309 113 V C -2.183 173.845 176.094 -0.109 0.000 1.130 113 V CA -0.477 61.722 62.300 -0.170 0.000 0.964 113 V CB 2.168 33.851 31.823 -0.234 0.000 1.029 113 V HN 1.127 nan 8.190 nan 0.000 0.427 114 Y N 4.780 124.899 120.300 -0.302 0.000 2.331 114 Y HA 0.798 5.346 4.550 -0.003 0.000 0.326 114 Y C -0.339 175.390 175.900 -0.284 0.000 1.020 114 Y CA -0.030 57.931 58.100 -0.231 0.000 1.136 114 Y CB 1.769 40.122 38.460 -0.178 0.000 1.157 114 Y HN 0.917 nan 8.280 nan 0.000 0.444 115 A N 5.889 128.439 122.820 -0.450 0.000 2.353 115 A HA 0.801 5.119 4.320 -0.004 0.000 0.299 115 A C -1.649 175.766 177.584 -0.282 0.000 1.089 115 A CA -0.353 51.492 52.037 -0.319 0.000 0.736 115 A CB 0.636 19.463 19.000 -0.287 0.000 1.195 115 A HN 1.068 nan 8.150 nan 0.000 0.447 116 V N -0.251 119.597 119.914 -0.111 0.000 3.078 116 V HA 0.885 5.003 4.120 -0.004 0.000 0.311 116 V C -0.868 175.389 176.094 0.273 0.000 1.138 116 V CA -0.741 61.587 62.300 0.047 0.000 1.007 116 V CB 1.871 33.773 31.823 0.131 0.000 1.045 116 V HN 1.023 nan 8.190 nan 0.000 0.432 117 Q N 2.236 122.208 119.800 0.287 0.000 2.389 117 Q HA 0.608 4.945 4.340 -0.004 0.000 0.277 117 Q C -1.873 174.039 176.000 -0.146 0.000 1.082 117 Q CA -0.667 55.233 55.803 0.162 0.000 0.810 117 Q CB 2.775 31.534 28.738 0.035 0.000 1.374 117 Q HN 1.042 nan 8.270 nan 0.000 0.422 118 K N 1.913 121.975 120.400 -0.563 0.000 2.615 118 K HA 0.510 4.827 4.320 -0.004 0.000 0.249 118 K C 0.131 176.421 176.600 -0.518 0.000 0.977 118 K CA 0.341 56.141 56.287 -0.812 0.000 0.833 118 K CB 0.721 32.164 32.500 -1.762 0.000 1.208 118 K HN 0.905 nan 8.250 nan 0.000 0.443 119 G N 4.881 113.489 108.800 -0.319 0.000 2.614 119 G HA2 -0.284 3.674 3.960 -0.004 0.000 0.303 119 G HA3 -0.284 3.674 3.960 -0.004 0.000 0.303 119 G C -1.666 173.137 174.900 -0.162 0.000 1.270 119 G CA 0.146 45.124 45.100 -0.204 0.000 0.988 119 G HN 0.561 nan 8.290 nan 0.000 0.551 120 P HA 0.296 nan 4.420 nan 0.000 0.253 120 P C 0.107 177.331 177.300 -0.126 0.000 1.260 120 P CA 0.463 63.504 63.100 -0.099 0.000 0.800 120 P CB 0.108 31.762 31.700 -0.078 0.000 1.162 121 V N 0.403 120.212 119.914 -0.174 0.000 2.513 121 V HA 0.698 4.816 4.120 -0.004 0.000 0.299 121 V C 0.248 176.325 176.094 -0.027 0.000 1.035 121 V CA -0.959 61.223 62.300 -0.198 0.000 0.889 121 V CB 1.604 33.278 31.823 -0.250 0.000 0.988 121 V HN 0.085 nan 8.190 nan 0.000 0.440 122 A N 4.078 126.912 122.820 0.023 0.000 2.374 122 A HA 0.927 5.245 4.320 -0.004 0.000 0.317 122 A C -1.117 176.519 177.584 0.088 0.000 1.094 122 A CA -0.621 51.489 52.037 0.123 0.000 0.765 122 A CB 1.999 21.054 19.000 0.091 0.000 1.268 122 A HN 0.663 nan 8.150 nan 0.000 0.438 123 V N 1.992 121.950 119.914 0.074 0.000 2.531 123 V HA 0.534 4.651 4.120 -0.004 0.000 0.301 123 V C -0.784 175.249 176.094 -0.102 0.000 1.034 123 V CA -0.437 61.829 62.300 -0.058 0.000 0.865 123 V CB 1.660 33.367 31.823 -0.193 0.000 0.995 123 V HN 0.704 nan 8.190 nan 0.000 0.424 124 V N 5.444 125.257 119.914 -0.169 0.000 2.531 124 V HA 0.579 4.696 4.120 -0.004 0.000 0.301 124 V C -0.522 175.344 176.094 -0.379 0.000 1.034 124 V CA -0.636 61.430 62.300 -0.391 0.000 0.865 124 V CB 2.126 33.570 31.823 -0.632 0.000 0.995 124 V HN 0.576 nan 8.190 nan 0.000 0.424 125 V N 3.796 123.482 119.914 -0.379 0.000 2.444 125 V HA 0.483 4.601 4.120 -0.004 0.000 0.294 125 V C -0.776 175.150 176.094 -0.280 0.000 1.022 125 V CA -0.600 61.583 62.300 -0.195 0.000 0.850 125 V CB 1.898 33.682 31.823 -0.065 0.000 0.992 125 V HN 0.793 nan 8.190 nan 0.000 0.426 126 W N 2.371 123.652 121.300 -0.033 0.000 2.496 126 W HA 0.683 5.340 4.660 -0.005 0.000 0.327 126 W C 0.336 176.811 176.519 -0.075 0.000 1.086 126 W CA -0.427 56.878 57.345 -0.066 0.000 1.222 126 W CB 2.132 31.542 29.460 -0.083 0.000 1.304 126 W HN 0.537 nan 8.180 nan 0.000 0.547 127 S N 1.364 117.140 115.700 0.127 0.000 2.568 127 S HA 0.189 4.657 4.470 -0.004 0.000 0.293 127 S C 0.692 175.291 174.600 -0.002 0.000 1.089 127 S CA -0.648 57.566 58.200 0.023 0.000 0.945 127 S CB 0.953 64.130 63.200 -0.039 0.000 1.077 127 S HN 0.504 nan 8.310 nan 0.000 0.485 128 N N 2.426 121.104 118.700 -0.037 0.000 2.398 128 N HA 0.029 4.766 4.740 -0.004 0.000 0.188 128 N C -0.197 175.282 175.510 -0.051 0.000 1.122 128 N CA 0.150 53.173 53.050 -0.046 0.000 0.866 128 N CB -0.032 38.415 38.487 -0.066 0.000 0.970 128 N HN 0.452 nan 8.380 nan 0.000 0.462 129 Q N 0.636 120.400 119.800 -0.060 0.000 2.227 129 Q HA 0.081 4.419 4.340 -0.004 0.000 0.245 129 Q C 1.160 177.119 176.000 -0.069 0.000 0.926 129 Q CA -0.270 55.496 55.803 -0.061 0.000 0.895 129 Q CB 1.316 30.009 28.738 -0.074 0.000 1.230 129 Q HN 0.537 nan 8.270 nan 0.000 0.450 130 Q N 0.111 119.877 119.800 -0.058 0.000 2.378 130 Q HA -0.067 4.271 4.340 -0.004 0.000 0.205 130 Q C -0.470 175.490 176.000 -0.067 0.000 0.954 130 Q CA 0.722 56.486 55.803 -0.064 0.000 0.901 130 Q CB 0.169 28.887 28.738 -0.033 0.000 0.981 130 Q HN 0.390 nan 8.270 nan 0.000 0.483 131 Q N 1.768 121.531 119.800 -0.063 0.000 2.337 131 Q HA 0.104 4.442 4.340 -0.004 0.000 0.255 131 Q C 0.651 176.612 176.000 -0.065 0.000 0.997 131 Q CA 0.261 56.028 55.803 -0.059 0.000 0.925 131 Q CB 1.637 30.336 28.738 -0.064 0.000 1.212 131 Q HN 0.369 nan 8.270 nan 0.000 0.436 132 S N 2.492 118.163 115.700 -0.048 0.000 2.481 132 S HA -0.147 4.321 4.470 -0.004 0.000 0.231 132 S C 1.509 176.086 174.600 -0.040 0.000 0.996 132 S CA 0.368 58.551 58.200 -0.028 0.000 0.942 132 S CB -0.083 63.124 63.200 0.012 0.000 0.768 132 S HN 0.594 nan 8.310 nan 0.000 0.520 133 L N 1.778 122.967 121.223 -0.057 0.000 2.079 133 L HA -0.044 4.294 4.340 -0.004 0.000 0.210 133 L C 2.232 179.017 176.870 -0.141 0.000 1.081 133 L CA 1.724 56.510 54.840 -0.091 0.000 0.752 133 L CB -0.699 41.317 42.059 -0.072 0.000 0.896 133 L HN 0.242 nan 8.230 nan 0.000 0.433 134 K N -0.719 119.599 120.400 -0.135 0.000 2.026 134 K HA -0.110 4.208 4.320 -0.004 0.000 0.208 134 K C 2.101 178.592 176.600 -0.181 0.000 1.048 134 K CA 1.381 57.565 56.287 -0.173 0.000 0.929 134 K CB -0.446 31.956 32.500 -0.164 0.000 0.713 134 K HN 0.463 nan 8.250 nan 0.000 0.439 135 A N 1.592 124.323 122.820 -0.148 0.000 1.902 135 A HA -0.245 4.073 4.320 -0.004 0.000 0.217 135 A C 2.106 179.511 177.584 -0.298 0.000 1.181 135 A CA 1.717 53.671 52.037 -0.138 0.000 0.623 135 A CB -0.483 18.486 19.000 -0.050 0.000 0.818 135 A HN 0.426 nan 8.150 nan 0.000 0.443 136 E N -0.170 119.732 120.200 -0.496 0.000 2.038 136 E HA -0.139 4.209 4.350 -0.004 0.000 0.195 136 E C 0.623 176.882 176.600 -0.569 0.000 1.000 136 E CA 0.559 56.343 56.400 -1.026 0.000 0.803 136 E CB -0.256 29.014 29.700 -0.718 0.000 0.750 136 E HN 0.618 nan 8.360 nan 0.000 0.448 140 K N 0.326 120.569 120.400 -0.261 0.000 2.063 140 K HA -0.194 4.123 4.320 -0.004 0.000 0.208 140 K C 1.787 178.278 176.600 -0.182 0.000 1.048 140 K CA 1.789 57.936 56.287 -0.233 0.000 0.928 140 K CB -0.015 32.370 32.500 -0.192 0.000 0.713 140 K HN 0.483 nan 8.250 nan 0.000 0.442 141 E N 1.193 121.311 120.200 -0.136 0.000 2.072 141 E HA -0.121 4.227 4.350 -0.004 0.000 0.191 141 E C 1.792 178.303 176.600 -0.149 0.000 0.985 141 E CA 1.471 57.747 56.400 -0.207 0.000 0.801 141 E CB -0.193 29.260 29.700 -0.411 0.000 0.750 141 E HN 0.254 nan 8.360 nan 0.000 0.452 142 A N 0.687 123.466 122.820 -0.067 0.000 1.865 142 A HA -0.173 4.145 4.320 -0.004 0.000 0.217 142 A C 2.416 179.907 177.584 -0.155 0.000 1.191 142 A CA 1.733 53.766 52.037 -0.008 0.000 0.623 142 A CB -0.891 18.142 19.000 0.055 0.000 0.826 142 A HN 0.356 nan 8.150 nan 0.000 0.444 143 I N -0.222 120.210 120.570 -0.230 0.000 2.163 143 I HA -0.340 3.827 4.170 -0.004 0.000 0.243 143 I C 3.003 179.037 176.117 -0.139 0.000 1.085 143 I CA 1.222 62.365 61.300 -0.262 0.000 1.347 143 I CB -0.358 37.342 38.000 -0.499 0.000 1.044 143 I HN 0.386 nan 8.210 nan 0.000 0.408 144 A N 0.617 123.358 122.820 -0.132 0.000 1.865 144 A HA -0.207 4.111 4.320 -0.004 0.000 0.217 144 A C 2.386 179.930 177.584 -0.066 0.000 1.191 144 A CA 1.480 53.465 52.037 -0.086 0.000 0.623 144 A CB -0.507 18.430 19.000 -0.104 0.000 0.826 144 A HN 0.253 nan 8.150 nan 0.000 0.444 145 R N -0.524 119.932 120.500 -0.073 0.000 2.096 145 R HA -0.011 4.327 4.340 -0.004 0.000 0.235 145 R C 1.877 178.170 176.300 -0.012 0.000 1.127 145 R CA 1.131 57.212 56.100 -0.032 0.000 0.968 145 R CB -0.741 29.564 30.300 0.009 0.000 0.861 145 R HN 0.589 nan 8.270 nan 0.000 0.440 146 L N -0.436 120.756 121.223 -0.052 0.000 2.492 146 L HA 0.122 4.459 4.340 -0.004 0.000 0.223 146 L C 1.013 177.880 176.870 -0.004 0.000 1.132 146 L CA 0.531 55.339 54.840 -0.055 0.000 0.850 146 L CB -0.186 41.776 42.059 -0.162 0.000 0.966 146 L HN 0.344 nan 8.230 nan 0.000 0.454 147 G N 0.963 109.765 108.800 0.003 0.000 2.246 147 G HA2 -0.268 3.689 3.960 -0.004 0.000 0.273 147 G HA3 -0.268 3.689 3.960 -0.004 0.000 0.273 147 G C 0.208 175.153 174.900 0.074 0.000 1.055 147 G CA 0.051 45.171 45.100 0.033 0.000 0.851 147 G HN 0.223 nan 8.290 nan 0.000 0.500 148 L N 0.000 121.285 121.223 0.103 0.000 2.949 148 L HA 0.000 4.338 4.340 -0.004 0.000 0.249 148 L CA 0.000 54.971 54.840 0.219 0.000 0.813 148 L CB 0.000 42.231 42.059 0.287 0.000 0.961 148 L HN 0.000 nan 8.230 nan 0.000 0.502