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 2zex_1_A DATA FIRST_RESID 0 DATA SEQUENCE GAHMVNMVSN PGFEDGLDSW QDWQQDMSAV PEAAHNGALG LKIGGGKAAG DATA SEQUENCE GGQDIPLKPN TTYILGAWAK FDSKPAGTFD VVVQYHLKDA NNTYVQHILN DATA SEQUENCE FNETDWTYKQ LLFTTPDVFG STPQLALWKG DTSKANLYVD DVYLVEV 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 0 G HA2 0.000 nan 3.960 nan 0.000 0.244 0 G HA3 0.000 3.962 3.960 0.003 0.000 0.244 0 G C 0.000 174.899 174.900 -0.002 0.000 0.946 0 G CA 0.000 45.080 45.100 -0.033 0.000 0.502 1 A N 1.580 124.403 122.820 0.005 0.000 2.167 1 A HA 0.325 4.647 4.320 0.003 0.000 0.214 1 A C 0.894 178.288 177.584 -0.317 0.000 1.151 1 A CA 0.765 52.735 52.037 -0.111 0.000 0.735 1 A CB -0.097 18.856 19.000 -0.078 0.000 0.802 1 A HN 0.669 nan 8.150 nan 0.000 0.467 2 H N -2.023 117.048 119.070 0.002 0.000 2.928 2 H HA 0.457 5.014 4.556 0.003 0.000 0.371 2 H C -1.102 174.232 175.328 0.010 0.000 1.186 2 H CA -0.739 55.315 56.048 0.009 0.000 1.134 2 H CB 1.514 31.285 29.762 0.014 0.000 1.824 2 H HN 0.274 nan 8.280 nan 0.000 0.554 3 M N 2.593 122.278 119.600 0.143 0.000 2.149 3 M HA 0.284 4.766 4.480 0.003 0.000 0.342 3 M C -1.283 175.092 176.300 0.125 0.000 1.068 3 M CA -0.857 54.502 55.300 0.100 0.000 0.991 3 M CB 0.680 33.319 32.600 0.066 0.000 1.596 3 M HN 0.211 nan 8.290 nan 0.000 0.439 4 V N 5.227 125.203 119.914 0.104 0.000 2.455 4 V HA 0.185 4.306 4.120 0.003 0.000 0.273 4 V C -0.050 176.135 176.094 0.151 0.000 1.045 4 V CA -0.418 61.947 62.300 0.109 0.000 0.976 4 V CB 0.792 32.665 31.823 0.084 0.000 0.993 4 V HN 0.877 nan 8.190 nan 0.000 0.475 5 N N 5.329 124.127 118.700 0.162 0.000 2.421 5 N HA 0.343 5.085 4.740 0.003 0.000 0.285 5 N C 0.435 176.000 175.510 0.091 0.000 1.027 5 N CA -0.555 52.608 53.050 0.188 0.000 0.918 5 N CB 1.295 39.946 38.487 0.274 0.000 1.152 5 N HN 0.456 nan 8.380 nan 0.000 0.485 6 M N 1.994 121.641 119.600 0.078 0.000 2.502 6 M HA 0.184 4.666 4.480 0.003 0.000 0.243 6 M C -0.310 175.944 176.300 -0.077 0.000 1.130 6 M CA 0.166 55.469 55.300 0.005 0.000 1.055 6 M CB -0.164 32.433 32.600 -0.005 0.000 1.457 6 M HN 0.284 nan 8.290 nan 0.000 0.488 7 V N 1.357 121.209 119.914 -0.103 0.000 2.432 7 V HA 0.157 4.278 4.120 0.003 0.000 0.271 7 V C 0.567 176.508 176.094 -0.255 0.000 1.046 7 V CA -0.433 61.749 62.300 -0.196 0.000 0.945 7 V CB 0.869 32.599 31.823 -0.155 0.000 0.992 7 V HN 0.203 nan 8.190 nan 0.000 0.471 8 S N 4.531 120.029 115.700 -0.335 0.000 2.548 8 S HA 0.177 4.649 4.470 0.003 0.000 0.277 8 S C 0.873 175.270 174.600 -0.338 0.000 1.315 8 S CA -0.177 57.838 58.200 -0.308 0.000 1.050 8 S CB -0.005 63.007 63.200 -0.313 0.000 0.918 8 S HN 0.986 nan 8.310 nan 0.000 0.497 9 N N 2.076 120.661 118.700 -0.191 0.000 2.714 9 N HA -0.109 4.632 4.740 0.003 0.000 0.253 9 N C -1.740 173.694 175.510 -0.125 0.000 1.024 9 N CA 0.527 53.517 53.050 -0.099 0.000 0.726 9 N CB -0.355 38.130 38.487 -0.005 0.000 0.908 9 N HN 0.366 nan 8.380 nan 0.000 0.542 10 P HA 0.031 nan 4.420 nan 0.000 0.223 10 P C 1.134 178.229 177.300 -0.342 0.000 1.151 10 P CA 1.550 64.459 63.100 -0.318 0.000 0.787 10 P CB -0.091 31.177 31.700 -0.720 0.000 0.788 11 G N -1.763 106.906 108.800 -0.218 0.000 3.277 11 G HA2 0.136 4.098 3.960 0.003 0.000 0.243 11 G HA3 0.136 4.098 3.960 0.003 0.000 0.243 11 G C 0.058 174.984 174.900 0.044 0.000 1.107 11 G CA -0.412 44.672 45.100 -0.027 0.000 0.771 11 G HN -0.050 nan 8.290 nan 0.000 0.544 12 F N -0.029 119.978 119.950 0.094 0.000 3.048 12 F HA -0.211 4.317 4.527 0.002 0.000 0.287 12 F C 1.527 177.351 175.800 0.040 0.000 0.796 12 F CA 0.765 58.795 58.000 0.050 0.000 1.111 12 F CB -1.491 37.469 39.000 -0.067 0.000 1.320 12 F HN 0.212 nan 8.300 nan 0.000 0.430 13 E N 0.127 120.391 120.200 0.107 0.000 2.274 13 E HA -0.092 4.260 4.350 0.003 0.000 0.194 13 E C 1.092 177.734 176.600 0.070 0.000 0.996 13 E CA 1.077 57.523 56.400 0.076 0.000 0.840 13 E CB -0.106 29.620 29.700 0.044 0.000 0.772 13 E HN 0.496 nan 8.360 nan 0.000 0.491 14 D N 0.454 120.903 120.400 0.081 0.000 2.587 14 D HA 0.201 4.842 4.640 0.003 0.000 0.233 14 D C 1.050 177.420 176.300 0.116 0.000 1.213 14 D CA 0.453 54.499 54.000 0.077 0.000 0.827 14 D CB 0.353 41.185 40.800 0.053 0.000 1.006 14 D HN 0.105 nan 8.370 nan 0.000 0.490 15 G N 1.155 110.038 108.800 0.138 0.000 2.556 15 G HA2 -0.323 3.639 3.960 0.003 0.000 0.283 15 G HA3 -0.323 3.639 3.960 0.003 0.000 0.283 15 G C 0.637 175.682 174.900 0.241 0.000 1.177 15 G CA -0.105 45.082 45.100 0.145 0.000 0.978 15 G HN 0.367 nan 8.290 nan 0.000 0.554 16 L N 1.611 122.955 121.223 0.203 0.000 2.629 16 L HA 0.230 4.572 4.340 0.003 0.000 0.230 16 L C 0.259 177.319 176.870 0.316 0.000 1.151 16 L CA -0.349 54.662 54.840 0.284 0.000 0.924 16 L CB -0.373 41.786 42.059 0.167 0.000 1.137 16 L HN 0.317 nan 8.230 nan 0.000 0.457 17 D N 0.406 120.941 120.400 0.225 0.000 2.525 17 D HA 0.005 4.646 4.640 0.003 0.000 0.235 17 D C 1.112 177.460 176.300 0.080 0.000 1.137 17 D CA 0.614 54.688 54.000 0.124 0.000 0.868 17 D CB 0.807 41.648 40.800 0.067 0.000 1.180 17 D HN 0.062 nan 8.370 nan 0.000 0.465 18 S N -0.825 114.857 115.700 -0.031 0.000 2.857 18 S HA -0.240 4.231 4.470 0.003 0.000 0.268 18 S C -0.081 174.324 174.600 -0.325 0.000 1.297 18 S CA 0.894 58.962 58.200 -0.220 0.000 1.280 18 S CB -1.586 61.389 63.200 -0.374 0.000 1.562 18 S HN 0.549 nan 8.310 nan 0.000 0.661 19 W N 2.165 123.474 121.300 0.014 0.000 2.529 19 W HA 0.613 5.274 4.660 0.002 0.000 0.321 19 W C 0.223 176.731 176.519 -0.018 0.000 1.047 19 W CA -0.738 56.611 57.345 0.008 0.000 1.216 19 W CB 0.676 30.182 29.460 0.076 0.000 1.357 19 W HN 0.057 nan 8.180 nan 0.000 0.489 20 Q N 1.928 121.829 119.800 0.168 0.000 2.261 20 Q HA 0.129 4.470 4.340 0.003 0.000 0.252 20 Q C -0.597 175.333 176.000 -0.117 0.000 0.915 20 Q CA -0.365 55.484 55.803 0.077 0.000 0.915 20 Q CB 1.196 30.054 28.738 0.201 0.000 1.204 20 Q HN 0.204 nan 8.270 nan 0.000 0.421 21 D N 2.036 122.440 120.400 0.007 0.000 2.473 21 D HA 0.072 4.714 4.640 0.003 0.000 0.226 21 D C -0.312 176.082 176.300 0.158 0.000 1.089 21 D CA -0.419 53.579 54.000 -0.003 0.000 0.883 21 D CB 0.359 41.185 40.800 0.043 0.000 1.029 21 D HN 0.578 nan 8.370 nan 0.000 0.517 22 W N 2.059 123.453 121.300 0.155 0.000 2.436 22 W HA -0.008 4.653 4.660 0.002 0.000 0.284 22 W C 1.097 177.696 176.519 0.134 0.000 1.225 22 W CA 0.274 57.709 57.345 0.150 0.000 1.271 22 W CB -0.352 29.224 29.460 0.194 0.000 1.114 22 W HN 0.486 nan 8.180 nan 0.000 0.559 23 Q N -0.253 119.752 119.800 0.343 0.000 2.155 23 Q HA 0.098 4.439 4.340 0.003 0.000 0.220 23 Q C 0.235 176.318 176.000 0.138 0.000 0.819 23 Q CA 0.108 56.049 55.803 0.230 0.000 1.032 23 Q CB -0.071 28.806 28.738 0.232 0.000 1.151 23 Q HN -0.045 nan 8.270 nan 0.000 0.487 24 Q N 0.288 120.162 119.800 0.123 0.000 2.452 24 Q HA -0.242 4.099 4.340 0.003 0.000 0.318 24 Q C -0.673 175.354 176.000 0.044 0.000 1.386 24 Q CA 1.304 57.152 55.803 0.075 0.000 0.872 24 Q CB -1.658 27.121 28.738 0.069 0.000 1.151 24 Q HN 0.461 nan 8.270 nan 0.000 0.417 25 D N -0.895 119.522 120.400 0.028 0.000 2.651 25 D HA 0.306 4.948 4.640 0.003 0.000 0.280 25 D C -0.369 175.902 176.300 -0.049 0.000 1.496 25 D CA 0.037 54.035 54.000 -0.004 0.000 0.792 25 D CB 0.490 41.293 40.800 0.006 0.000 1.144 25 D HN 0.210 nan 8.370 nan 0.000 0.470 26 M N 0.522 120.088 119.600 -0.056 0.000 2.456 26 M HA 0.491 4.972 4.480 0.003 0.000 0.324 26 M C -0.838 175.403 176.300 -0.099 0.000 1.124 26 M CA -0.598 54.634 55.300 -0.114 0.000 0.959 26 M CB 2.351 34.873 32.600 -0.130 0.000 1.692 26 M HN 0.051 nan 8.290 nan 0.000 0.444 27 S N 1.223 116.838 115.700 -0.142 0.000 2.541 27 S HA 0.857 5.328 4.470 0.003 0.000 0.271 27 S C -1.146 173.352 174.600 -0.170 0.000 1.133 27 S CA -1.055 57.077 58.200 -0.114 0.000 0.876 27 S CB 1.843 64.995 63.200 -0.081 0.000 1.105 27 S HN 0.812 nan 8.310 nan 0.000 0.470 28 A N 1.906 124.657 122.820 -0.116 0.000 2.294 28 A HA 0.731 5.052 4.320 0.003 0.000 0.316 28 A C 0.070 177.604 177.584 -0.084 0.000 1.359 28 A CA -0.570 51.399 52.037 -0.114 0.000 0.956 28 A CB -0.472 18.530 19.000 0.002 0.000 1.155 28 A HN 1.859 nan 8.150 nan 0.000 0.544 29 V N 0.683 120.524 119.914 -0.122 0.000 3.007 29 V HA 0.598 4.719 4.120 0.003 0.000 0.311 29 V C -2.621 173.398 176.094 -0.125 0.000 1.120 29 V CA -2.042 60.193 62.300 -0.110 0.000 0.980 29 V CB 1.654 33.404 31.823 -0.121 0.000 1.033 29 V HN 0.422 nan 8.190 nan 0.000 0.429 30 P HA -0.148 nan 4.420 nan 0.000 0.216 30 P C 1.531 178.742 177.300 -0.148 0.000 1.150 30 P CA 1.816 64.856 63.100 -0.100 0.000 0.837 30 P CB 0.268 31.924 31.700 -0.073 0.000 0.786 31 E N 0.009 120.093 120.200 -0.193 0.000 2.147 31 E HA -0.234 4.118 4.350 0.003 0.000 0.199 31 E C 1.418 177.666 176.600 -0.587 0.000 1.005 31 E CA 1.465 57.684 56.400 -0.302 0.000 0.810 31 E CB -0.429 29.105 29.700 -0.277 0.000 0.736 31 E HN 0.147 nan 8.360 nan 0.000 0.460 32 A N 0.151 122.638 122.820 -0.556 0.000 2.345 32 A HA 0.476 4.797 4.320 0.003 0.000 0.225 32 A C 0.749 178.320 177.584 -0.021 0.000 1.243 32 A CA 0.371 52.053 52.037 -0.592 0.000 0.875 32 A CB 0.111 18.848 19.000 -0.438 0.000 0.929 32 A HN 0.284 nan 8.150 nan 0.000 0.502 33 A N -0.667 122.121 122.820 -0.054 0.000 2.409 33 A HA 0.423 4.745 4.320 0.003 0.000 0.262 33 A C 0.603 178.080 177.584 -0.177 0.000 1.113 33 A CA 0.178 52.179 52.037 -0.061 0.000 0.790 33 A CB -0.071 18.867 19.000 -0.103 0.000 1.046 33 A HN 0.599 nan 8.150 nan 0.000 0.496 34 H N 1.512 120.220 119.070 -0.605 0.000 2.604 34 H HA 0.206 4.763 4.556 0.002 0.000 0.273 34 H C 0.162 175.076 175.328 -0.690 0.000 0.971 34 H CA 1.126 56.501 56.048 -1.121 0.000 1.249 34 H CB 0.324 28.974 29.762 -1.854 0.000 1.449 34 H HN 0.667 nan 8.280 nan 0.000 0.512 35 N N -0.214 118.228 118.700 -0.429 0.000 2.331 35 N HA 0.419 5.161 4.740 0.003 0.000 0.280 35 N C -0.210 175.201 175.510 -0.164 0.000 1.155 35 N CA 0.520 53.377 53.050 -0.321 0.000 0.822 35 N CB 1.731 40.069 38.487 -0.248 0.000 1.619 35 N HN 0.584 nan 8.380 nan 0.000 0.476 36 G N 1.196 109.915 108.800 -0.135 0.000 2.598 36 G HA2 -0.055 3.907 3.960 0.003 0.000 0.244 36 G HA3 -0.055 3.907 3.960 0.003 0.000 0.244 36 G C 0.530 175.385 174.900 -0.074 0.000 1.302 36 G CA 0.421 45.476 45.100 -0.075 0.000 0.903 36 G HN 1.150 nan 8.290 nan 0.000 0.575 37 A N -1.065 121.731 122.820 -0.040 0.000 2.081 37 A HA 0.676 4.997 4.320 0.003 0.000 0.214 37 A C 1.047 178.610 177.584 -0.036 0.000 1.158 37 A CA 1.603 53.617 52.037 -0.039 0.000 0.724 37 A CB -0.027 18.960 19.000 -0.023 0.000 0.826 37 A HN 1.075 nan 8.150 nan 0.000 0.463 38 L N -2.329 118.887 121.223 -0.013 0.000 2.415 38 L HA 0.706 5.048 4.340 0.003 0.000 0.256 38 L C 0.109 176.995 176.870 0.027 0.000 1.010 38 L CA -0.693 54.145 54.840 -0.003 0.000 0.826 38 L CB 2.328 44.409 42.059 0.037 0.000 1.405 38 L HN 0.196 nan 8.230 nan 0.000 0.410 39 G N 0.435 109.216 108.800 -0.031 0.000 2.798 39 G HA2 0.618 4.579 3.960 0.003 0.000 0.286 39 G HA3 0.618 4.579 3.960 0.003 0.000 0.286 39 G C -2.164 172.531 174.900 -0.342 0.000 1.389 39 G CA -0.680 44.390 45.100 -0.049 0.000 0.894 39 G HN 0.321 nan 8.290 nan 0.000 0.488 40 L N 0.428 121.190 121.223 -0.768 0.000 2.276 40 L HA 0.594 4.936 4.340 0.003 0.000 0.286 40 L C 0.298 176.858 176.870 -0.517 0.000 1.061 40 L CA -0.582 53.679 54.840 -0.965 0.000 0.807 40 L CB 1.040 42.042 42.059 -1.762 0.000 1.177 40 L HN 0.454 nan 8.230 nan 0.000 0.429 41 K N 6.244 126.427 120.400 -0.360 0.000 2.265 41 K HA 0.501 4.823 4.320 0.003 0.000 0.267 41 K C -1.219 175.239 176.600 -0.237 0.000 0.994 41 K CA -0.478 55.689 56.287 -0.199 0.000 0.860 41 K CB 0.700 33.138 32.500 -0.104 0.000 1.099 41 K HN 0.683 nan 8.250 nan 0.000 0.448 42 I N 3.906 124.313 120.570 -0.271 0.000 2.330 42 I HA 0.231 4.403 4.170 0.003 0.000 0.289 42 I C 0.782 176.797 176.117 -0.169 0.000 1.001 42 I CA -0.871 60.289 61.300 -0.234 0.000 1.193 42 I CB 1.617 39.444 38.000 -0.288 0.000 1.345 42 I HN 0.711 nan 8.210 nan 0.000 0.461 43 G N 4.319 113.055 108.800 -0.107 0.000 2.441 43 G HA2 0.400 4.362 3.960 0.003 0.000 0.243 43 G HA3 0.400 4.362 3.960 0.003 0.000 0.243 43 G C 0.456 175.318 174.900 -0.063 0.000 1.281 43 G CA -0.258 44.799 45.100 -0.071 0.000 0.854 43 G HN 0.747 nan 8.290 nan 0.000 0.560 44 G N -0.790 107.982 108.800 -0.048 0.000 2.651 44 G HA2 0.532 4.493 3.960 0.003 0.000 0.260 44 G HA3 0.532 4.493 3.960 0.003 0.000 0.260 44 G C 1.134 176.016 174.900 -0.030 0.000 1.216 44 G CA 0.297 45.377 45.100 -0.034 0.000 0.913 44 G HN 1.945 nan 8.290 nan 0.000 0.535 45 G N -1.251 107.532 108.800 -0.029 0.000 2.213 45 G HA2 -0.141 3.820 3.960 0.003 0.000 0.226 45 G HA3 -0.141 3.820 3.960 0.003 0.000 0.226 45 G C 0.250 175.139 174.900 -0.018 0.000 0.992 45 G CA 0.903 45.990 45.100 -0.023 0.000 0.632 45 G HN 1.411 nan 8.290 nan 0.000 0.511 46 K N -0.966 119.420 120.400 -0.024 0.000 2.575 46 K HA 0.797 5.118 4.320 0.003 0.000 0.279 46 K C -0.204 176.363 176.600 -0.054 0.000 0.969 46 K CA -0.432 55.845 56.287 -0.016 0.000 0.868 46 K CB 1.222 33.728 32.500 0.010 0.000 1.457 46 K HN 1.256 nan 8.250 nan 0.000 0.426 47 A N 0.962 123.748 122.820 -0.057 0.000 2.488 47 A HA 0.579 4.901 4.320 0.003 0.000 0.249 47 A C -0.224 177.229 177.584 -0.218 0.000 1.083 47 A CA 0.501 52.413 52.037 -0.209 0.000 0.768 47 A CB -0.288 18.667 19.000 -0.075 0.000 1.017 47 A HN 1.018 nan 8.150 nan 0.000 0.496 48 A N 1.445 123.979 122.820 -0.477 0.000 2.608 48 A HA 0.914 5.236 4.320 0.003 0.000 0.292 48 A C -0.113 177.405 177.584 -0.110 0.000 1.066 48 A CA 0.075 52.036 52.037 -0.127 0.000 0.676 48 A CB 1.010 19.997 19.000 -0.022 0.000 1.277 48 A HN 2.459 nan 8.150 nan 0.000 0.413 49 G N -1.350 107.652 108.800 0.337 0.000 2.490 49 G HA2 0.872 4.834 3.960 0.003 0.000 0.308 49 G HA3 0.872 4.834 3.960 0.003 0.000 0.308 49 G C -0.349 174.536 174.900 -0.026 0.000 1.286 49 G CA 0.340 45.632 45.100 0.320 0.000 0.825 49 G HN 2.102 nan 8.290 nan 0.000 0.479 50 G N -2.415 106.053 108.800 -0.552 0.000 2.606 50 G HA2 0.971 4.933 3.960 0.003 0.000 0.300 50 G HA3 0.971 4.933 3.960 0.003 0.000 0.300 50 G C -0.403 173.823 174.900 -1.123 0.000 1.360 50 G CA 0.340 44.670 45.100 -1.284 0.000 0.783 50 G HN 2.036 nan 8.290 nan 0.000 0.484 51 G N -1.372 107.080 108.800 -0.579 0.000 2.430 51 G HA2 0.709 4.671 3.960 0.003 0.000 0.300 51 G HA3 0.709 4.671 3.960 0.003 0.000 0.300 51 G C -1.573 173.445 174.900 0.198 0.000 1.330 51 G CA 0.210 45.368 45.100 0.097 0.000 0.813 51 G HN 1.275 nan 8.290 nan 0.000 0.487 52 Q N -0.430 119.439 119.800 0.116 0.000 2.435 52 Q HA 0.550 4.892 4.340 0.003 0.000 0.282 52 Q C -1.918 174.079 176.000 -0.005 0.000 1.020 52 Q CA -1.045 54.718 55.803 -0.066 0.000 0.820 52 Q CB 2.518 30.983 28.738 -0.455 0.000 1.436 52 Q HN 0.380 nan 8.270 nan 0.000 0.395 53 D N 2.119 122.508 120.400 -0.018 0.000 2.256 53 D HA 0.475 5.116 4.640 0.003 0.000 0.250 53 D C -0.385 175.868 176.300 -0.078 0.000 1.093 53 D CA 0.025 54.016 54.000 -0.015 0.000 0.882 53 D CB 1.382 42.182 40.800 0.000 0.000 1.185 53 D HN 0.435 nan 8.370 nan 0.000 0.437 54 I N 2.978 123.496 120.570 -0.087 0.000 2.478 54 I HA 0.155 4.327 4.170 0.003 0.000 0.287 54 I C -2.320 173.695 176.117 -0.171 0.000 1.042 54 I CA -2.073 59.152 61.300 -0.125 0.000 1.067 54 I CB 2.877 40.805 38.000 -0.119 0.000 1.233 54 I HN -0.018 nan 8.210 nan 0.000 0.431 55 P HA 0.231 nan 4.420 nan 0.000 0.238 55 P C -0.429 176.763 177.300 -0.180 0.000 1.794 55 P CA -0.114 62.879 63.100 -0.179 0.000 1.088 55 P CB -0.064 31.572 31.700 -0.106 0.000 1.923 56 L N 2.115 123.156 121.223 -0.303 0.000 2.439 56 L HA 0.203 4.544 4.340 0.003 0.000 0.269 56 L C 1.293 178.185 176.870 0.036 0.000 1.179 56 L CA -0.249 54.478 54.840 -0.189 0.000 0.828 56 L CB 0.310 42.190 42.059 -0.298 0.000 1.106 56 L HN 0.114 nan 8.230 nan 0.000 0.467 57 K N 2.971 123.547 120.400 0.293 0.000 2.185 57 K HA 0.303 4.625 4.320 0.003 0.000 0.271 57 K C -2.249 174.602 176.600 0.418 0.000 1.013 57 K CA -1.591 54.877 56.287 0.302 0.000 0.943 57 K CB 0.659 33.291 32.500 0.219 0.000 0.998 57 K HN 0.319 nan 8.250 nan 0.000 0.468 58 P HA 0.012 nan 4.420 nan 0.000 0.272 58 P C -0.945 176.397 177.300 0.070 0.000 1.230 58 P CA -0.054 63.127 63.100 0.134 0.000 0.788 58 P CB 0.170 31.896 31.700 0.045 0.000 0.949 59 N N -2.354 116.348 118.700 0.004 0.000 2.721 59 N HA -0.126 4.616 4.740 0.003 0.000 0.249 59 N C -0.828 174.677 175.510 -0.008 0.000 1.072 59 N CA 0.886 53.935 53.050 -0.002 0.000 0.710 59 N CB -1.599 36.882 38.487 -0.011 0.000 0.993 59 N HN 0.441 nan 8.380 nan 0.000 0.547 60 T N -0.222 114.337 114.554 0.008 0.000 2.861 60 T HA 0.385 4.737 4.350 0.003 0.000 0.287 60 T C 0.103 174.656 174.700 -0.245 0.000 1.003 60 T CA -0.557 61.461 62.100 -0.138 0.000 0.977 60 T CB 1.772 70.535 68.868 -0.175 0.000 0.996 60 T HN -0.057 nan 8.240 nan 0.000 0.448 61 T N 3.456 117.796 114.554 -0.356 0.000 2.780 61 T HA 0.473 4.825 4.350 0.003 0.000 0.294 61 T C -0.976 173.345 174.700 -0.631 0.000 0.949 61 T CA -0.069 61.810 62.100 -0.367 0.000 1.074 61 T CB -0.028 68.701 68.868 -0.232 0.000 0.910 61 T HN 0.379 nan 8.240 nan 0.000 0.501 62 Y N 1.973 121.959 120.300 -0.523 0.000 2.499 62 Y HA 0.555 5.107 4.550 0.003 0.000 0.347 62 Y C -0.066 175.550 175.900 -0.474 0.000 0.987 62 Y CA -1.579 56.199 58.100 -0.538 0.000 1.044 62 Y CB 1.381 39.368 38.460 -0.789 0.000 1.245 62 Y HN 0.379 nan 8.280 nan 0.000 0.461 63 I N 4.320 124.883 120.570 -0.012 0.000 2.382 63 I HA 0.244 4.415 4.170 0.003 0.000 0.286 63 I C -0.834 175.393 176.117 0.184 0.000 1.002 63 I CA -0.837 60.502 61.300 0.064 0.000 1.135 63 I CB 1.097 39.144 38.000 0.078 0.000 1.288 63 I HN 0.392 nan 8.210 nan 0.000 0.448 64 L N 6.347 127.713 121.223 0.239 0.000 2.292 64 L HA 0.855 5.197 4.340 0.003 0.000 0.284 64 L C 0.145 177.145 176.870 0.217 0.000 1.065 64 L CA 0.462 55.472 54.840 0.283 0.000 0.806 64 L CB 1.300 43.564 42.059 0.341 0.000 1.175 64 L HN 0.728 nan 8.230 nan 0.000 0.431 65 G N 3.300 112.261 108.800 0.268 0.000 2.659 65 G HA2 0.879 4.841 3.960 0.003 0.000 0.296 65 G HA3 0.879 4.841 3.960 0.003 0.000 0.296 65 G C -1.967 173.123 174.900 0.316 0.000 1.369 65 G CA -0.154 45.072 45.100 0.211 0.000 0.937 65 G HN 1.028 nan 8.290 nan 0.000 0.485 66 A N -0.206 122.734 122.820 0.199 0.000 2.605 66 A HA 0.727 5.049 4.320 0.003 0.000 0.294 66 A C -2.275 175.471 177.584 0.271 0.000 1.062 66 A CA -0.785 51.468 52.037 0.359 0.000 0.682 66 A CB 0.901 20.106 19.000 0.341 0.000 1.278 66 A HN 0.694 nan 8.150 nan 0.000 0.410 67 W N 0.535 122.032 121.300 0.328 0.000 2.520 67 W HA 0.706 5.368 4.660 0.002 0.000 0.323 67 W C 0.266 176.897 176.519 0.187 0.000 1.062 67 W CA 0.502 58.019 57.345 0.287 0.000 1.215 67 W CB 2.277 31.789 29.460 0.087 0.000 1.340 67 W HN 1.206 nan 8.180 nan 0.000 0.516 68 A N 3.054 126.018 122.820 0.240 0.000 2.606 68 A HA 0.914 5.236 4.320 0.003 0.000 0.293 68 A C -1.314 176.059 177.584 -0.351 0.000 1.082 68 A CA -1.112 50.761 52.037 -0.273 0.000 0.685 68 A CB 1.951 20.396 19.000 -0.925 0.000 1.284 68 A HN 0.623 nan 8.150 nan 0.000 0.408 69 K N 0.216 120.140 120.400 -0.793 0.000 2.562 69 K HA 0.697 5.018 4.320 0.003 0.000 0.267 69 K C -1.798 174.325 176.600 -0.794 0.000 0.938 69 K CA -0.639 55.254 56.287 -0.656 0.000 0.840 69 K CB 1.141 33.179 32.500 -0.770 0.000 1.390 69 K HN 0.312 nan 8.250 nan 0.000 0.428 70 F N 2.084 121.752 119.950 -0.470 0.000 2.375 70 F HA 0.128 4.656 4.527 0.002 0.000 0.333 70 F C 1.337 176.824 175.800 -0.523 0.000 1.104 70 F CA -0.112 57.594 58.000 -0.490 0.000 1.149 70 F CB 1.150 39.981 39.000 -0.282 0.000 1.190 70 F HN 0.853 nan 8.300 nan 0.000 0.533 71 D N -0.773 119.398 120.400 -0.381 0.000 2.340 71 D HA 0.040 4.681 4.640 0.003 0.000 0.220 71 D C -0.091 176.129 176.300 -0.134 0.000 1.039 71 D CA 0.380 54.188 54.000 -0.320 0.000 0.866 71 D CB -0.058 40.524 40.800 -0.364 0.000 0.913 71 D HN 0.355 nan 8.370 nan 0.000 0.523 72 S N -1.681 113.965 115.700 -0.090 0.000 2.611 72 S HA 0.392 4.864 4.470 0.003 0.000 0.268 72 S C -0.822 173.712 174.600 -0.110 0.000 1.156 72 S CA -1.269 56.884 58.200 -0.079 0.000 0.817 72 S CB 1.576 64.733 63.200 -0.072 0.000 1.122 72 S HN -0.009 nan 8.310 nan 0.000 0.466 73 K N 2.656 122.986 120.400 -0.118 0.000 2.436 73 K HA 0.341 4.663 4.320 0.003 0.000 0.282 73 K C -2.188 174.251 176.600 -0.268 0.000 1.044 73 K CA -0.972 55.216 56.287 -0.164 0.000 1.028 73 K CB 0.047 32.479 32.500 -0.113 0.000 0.919 73 K HN 0.493 nan 8.250 nan 0.000 0.474 74 P HA 0.153 nan 4.420 nan 0.000 0.278 74 P C -0.591 176.509 177.300 -0.334 0.000 1.258 74 P CA -0.452 62.296 63.100 -0.587 0.000 0.811 74 P CB 1.736 32.678 31.700 -1.264 0.000 1.063 75 A N 1.651 124.317 122.820 -0.257 0.000 1.911 75 A HA 0.282 4.603 4.320 0.003 0.000 0.212 75 A C 1.461 178.965 177.584 -0.134 0.000 1.189 75 A CA 1.656 53.600 52.037 -0.155 0.000 0.639 75 A CB -1.125 17.810 19.000 -0.108 0.000 0.839 75 A HN 0.641 nan 8.150 nan 0.000 0.449 76 G N -1.310 107.401 108.800 -0.148 0.000 3.134 76 G HA2 0.490 4.452 3.960 0.003 0.000 0.158 76 G HA3 0.490 4.452 3.960 0.003 0.000 0.158 76 G C 0.070 174.927 174.900 -0.072 0.000 1.334 76 G CA 0.621 45.676 45.100 -0.075 0.000 1.001 76 G HN 0.833 nan 8.290 nan 0.000 0.600 77 T N -3.260 111.330 114.554 0.061 0.000 2.838 77 T HA 0.622 4.973 4.350 0.003 0.000 0.292 77 T C -1.593 173.371 174.700 0.440 0.000 1.113 77 T CA -0.672 61.567 62.100 0.232 0.000 1.008 77 T CB 2.099 71.074 68.868 0.178 0.000 1.259 77 T HN 0.614 nan 8.240 nan 0.000 0.520 78 F N 1.373 121.566 119.950 0.405 0.000 2.467 78 F HA 0.651 5.180 4.527 0.002 0.000 0.336 78 F C -1.441 174.525 175.800 0.276 0.000 1.123 78 F CA -1.106 57.012 58.000 0.197 0.000 0.964 78 F CB 1.274 40.204 39.000 -0.117 0.000 1.136 78 F HN 0.536 nan 8.300 nan 0.000 0.447 79 D N 5.358 125.446 120.400 -0.520 0.000 2.362 79 D HA 0.440 5.081 4.640 0.003 0.000 0.247 79 D C -0.989 174.990 176.300 -0.535 0.000 1.050 79 D CA -0.214 53.600 54.000 -0.310 0.000 0.839 79 D CB 2.607 43.413 40.800 0.011 0.000 1.283 79 D HN 0.275 nan 8.370 nan 0.000 0.477 80 V N 2.046 121.813 119.914 -0.244 0.000 2.384 80 V HA 0.473 4.594 4.120 0.003 0.000 0.287 80 V C -0.077 176.037 176.094 0.033 0.000 1.020 80 V CA -0.627 61.631 62.300 -0.070 0.000 0.850 80 V CB 1.716 33.608 31.823 0.115 0.000 0.987 80 V HN 0.313 nan 8.190 nan 0.000 0.436 81 V N 5.292 125.244 119.914 0.063 0.000 2.686 81 V HA 0.503 4.624 4.120 0.003 0.000 0.306 81 V C -0.421 175.694 176.094 0.035 0.000 1.065 81 V CA -0.716 61.598 62.300 0.024 0.000 0.894 81 V CB 2.250 34.072 31.823 -0.002 0.000 1.004 81 V HN 0.540 nan 8.190 nan 0.000 0.424 82 V N 5.418 125.315 119.914 -0.028 0.000 2.398 82 V HA 0.591 4.713 4.120 0.003 0.000 0.286 82 V C -0.177 175.773 176.094 -0.240 0.000 1.026 82 V CA -0.324 61.951 62.300 -0.042 0.000 0.868 82 V CB 1.476 33.288 31.823 -0.019 0.000 0.982 82 V HN 1.041 nan 8.190 nan 0.000 0.443 83 Q N 5.223 124.898 119.800 -0.208 0.000 2.379 83 Q HA 0.795 5.137 4.340 0.003 0.000 0.278 83 Q C -1.755 174.077 176.000 -0.280 0.000 1.068 83 Q CA -0.921 54.556 55.803 -0.544 0.000 0.816 83 Q CB 2.982 31.382 28.738 -0.562 0.000 1.387 83 Q HN 0.755 nan 8.270 nan 0.000 0.413 84 Y N -2.682 117.387 120.300 -0.385 0.000 2.662 84 Y HA 0.498 5.049 4.550 0.002 0.000 0.334 84 Y C -1.612 174.236 175.900 -0.087 0.000 1.185 84 Y CA -1.245 56.819 58.100 -0.061 0.000 1.074 84 Y CB 0.650 39.199 38.460 0.148 0.000 1.330 84 Y HN 0.740 nan 8.280 nan 0.000 0.458 85 H N 1.469 120.800 119.070 0.435 0.000 2.511 85 H HA 0.604 5.161 4.556 0.002 0.000 0.346 85 H C -0.242 175.303 175.328 0.362 0.000 1.128 85 H CA -0.513 55.742 56.048 0.344 0.000 1.342 85 H CB 1.022 30.940 29.762 0.261 0.000 1.470 85 H HN 0.602 nan 8.280 nan 0.000 0.546 86 L N 1.651 123.085 121.223 0.352 0.000 2.439 86 L HA 0.248 4.589 4.340 0.003 0.000 0.261 86 L C 0.729 177.709 176.870 0.184 0.000 1.153 86 L CA -0.370 54.609 54.840 0.232 0.000 0.808 86 L CB 0.597 42.743 42.059 0.145 0.000 1.126 86 L HN 0.543 nan 8.230 nan 0.000 0.460 87 K N 1.611 122.080 120.400 0.114 0.000 2.997 87 K HA 0.086 4.408 4.320 0.003 0.000 0.249 87 K C -0.858 175.775 176.600 0.054 0.000 1.284 87 K CA -0.317 56.017 56.287 0.080 0.000 1.245 87 K CB -0.167 32.371 32.500 0.063 0.000 1.670 87 K HN 0.519 nan 8.250 nan 0.000 0.385 88 D N -1.244 119.192 120.400 0.060 0.000 2.592 88 D HA 0.193 4.835 4.640 0.003 0.000 0.259 88 D C 0.950 177.272 176.300 0.036 0.000 1.144 88 D CA -0.740 53.285 54.000 0.043 0.000 1.080 88 D CB 0.587 41.413 40.800 0.043 0.000 1.225 88 D HN -0.035 nan 8.370 nan 0.000 0.619 89 A N -0.134 122.702 122.820 0.027 0.000 1.940 89 A HA -0.212 4.110 4.320 0.003 0.000 0.219 89 A C 1.467 179.064 177.584 0.021 0.000 1.176 89 A CA 1.421 53.470 52.037 0.020 0.000 0.631 89 A CB -0.746 18.262 19.000 0.015 0.000 0.814 89 A HN 0.542 nan 8.150 nan 0.000 0.446 90 N N -0.103 118.615 118.700 0.030 0.000 2.280 90 N HA 0.023 4.764 4.740 0.003 0.000 0.192 90 N C -0.547 174.995 175.510 0.052 0.000 1.109 90 N CA 0.385 53.455 53.050 0.032 0.000 0.855 90 N CB -0.457 38.049 38.487 0.031 0.000 0.974 90 N HN 0.597 nan 8.380 nan 0.000 0.482 91 N N -0.009 118.730 118.700 0.065 0.000 2.705 91 N HA -0.166 4.575 4.740 0.003 0.000 0.255 91 N C -1.010 174.623 175.510 0.206 0.000 1.008 91 N CA 0.540 53.655 53.050 0.109 0.000 0.742 91 N CB -1.438 37.071 38.487 0.037 0.000 0.906 91 N HN 0.065 nan 8.380 nan 0.000 0.541 92 T N 0.875 115.522 114.554 0.155 0.000 2.871 92 T HA -0.098 4.253 4.350 0.003 0.000 0.296 92 T C 0.041 174.840 174.700 0.166 0.000 0.998 92 T CA 0.176 62.353 62.100 0.128 0.000 1.162 92 T CB 0.232 69.136 68.868 0.060 0.000 0.947 92 T HN 0.177 nan 8.240 nan 0.000 0.536 93 Y N 4.309 124.565 120.300 -0.074 0.000 2.350 93 Y HA 0.435 4.987 4.550 0.003 0.000 0.340 93 Y C -0.370 175.330 175.900 -0.334 0.000 1.006 93 Y CA -1.112 56.801 58.100 -0.312 0.000 1.166 93 Y CB 0.544 38.796 38.460 -0.346 0.000 1.168 93 Y HN 0.365 nan 8.280 nan 0.000 0.502 94 V N 6.908 126.366 119.914 -0.760 0.000 2.435 94 V HA 0.412 4.533 4.120 0.003 0.000 0.290 94 V C -0.740 174.625 176.094 -1.214 0.000 1.030 94 V CA -0.725 61.042 62.300 -0.889 0.000 0.881 94 V CB 1.550 32.804 31.823 -0.948 0.000 0.983 94 V HN 0.674 nan 8.190 nan 0.000 0.445 95 Q N 3.033 122.256 119.800 -0.961 0.000 2.304 95 Q HA 0.499 4.840 4.340 0.003 0.000 0.270 95 Q C -1.461 174.090 176.000 -0.749 0.000 1.035 95 Q CA -0.642 54.666 55.803 -0.825 0.000 0.781 95 Q CB 2.553 30.978 28.738 -0.522 0.000 1.261 95 Q HN 0.829 nan 8.270 nan 0.000 0.444 96 H N 2.162 120.983 119.070 -0.414 0.000 2.581 96 H HA 0.471 5.028 4.556 0.003 0.000 0.308 96 H C -0.646 174.573 175.328 -0.181 0.000 1.040 96 H CA -0.321 55.542 56.048 -0.308 0.000 1.231 96 H CB 0.885 30.335 29.762 -0.520 0.000 1.396 96 H HN 0.381 nan 8.280 nan 0.000 0.467 97 I N 4.548 125.102 120.570 -0.027 0.000 2.436 97 I HA 0.230 4.402 4.170 0.003 0.000 0.289 97 I C -0.709 175.387 176.117 -0.034 0.000 1.010 97 I CA -0.613 60.665 61.300 -0.037 0.000 1.098 97 I CB 1.880 39.845 38.000 -0.059 0.000 1.266 97 I HN 0.359 nan 8.210 nan 0.000 0.434 98 L N 6.400 127.603 121.223 -0.033 0.000 2.296 98 L HA 0.485 4.826 4.340 0.003 0.000 0.286 98 L C -0.377 176.413 176.870 -0.132 0.000 1.023 98 L CA -0.588 54.179 54.840 -0.122 0.000 0.812 98 L CB 0.988 43.001 42.059 -0.076 0.000 1.223 98 L HN 0.554 nan 8.230 nan 0.000 0.421 99 N N 3.330 121.893 118.700 -0.228 0.000 2.400 99 N HA 0.540 5.282 4.740 0.003 0.000 0.288 99 N C -1.219 174.157 175.510 -0.222 0.000 1.024 99 N CA -0.271 52.716 53.050 -0.105 0.000 0.894 99 N CB 2.103 40.556 38.487 -0.056 0.000 1.173 99 N HN 0.265 nan 8.380 nan 0.000 0.487 100 F N 1.107 121.117 119.950 0.101 0.000 2.520 100 F HA 0.321 4.849 4.527 0.003 0.000 0.322 100 F C 0.940 176.917 175.800 0.294 0.000 1.103 100 F CA -0.837 57.274 58.000 0.186 0.000 0.926 100 F CB 1.537 40.697 39.000 0.268 0.000 1.154 100 F HN 0.432 nan 8.300 nan 0.000 0.453 101 N N -0.411 118.525 118.700 0.394 0.000 2.217 101 N HA 0.112 4.853 4.740 0.003 0.000 0.239 101 N C -0.768 174.885 175.510 0.239 0.000 1.330 101 N CA -0.296 52.933 53.050 0.298 0.000 0.838 101 N CB -0.090 38.440 38.487 0.071 0.000 1.287 101 N HN 0.399 nan 8.380 nan 0.000 0.498 102 E N -0.005 120.372 120.200 0.295 0.000 2.349 102 E HA 0.302 4.653 4.350 0.003 0.000 0.265 102 E C 0.786 177.474 176.600 0.146 0.000 1.064 102 E CA -0.021 56.489 56.400 0.183 0.000 0.886 102 E CB 1.092 30.906 29.700 0.191 0.000 1.036 102 E HN 0.345 nan 8.360 nan 0.000 0.413 103 T N -2.428 112.165 114.554 0.065 0.000 3.054 103 T HA 0.185 4.537 4.350 0.003 0.000 0.255 103 T C -0.127 174.557 174.700 -0.027 0.000 1.035 103 T CA -0.423 61.677 62.100 -0.000 0.000 0.941 103 T CB 0.115 68.977 68.868 -0.011 0.000 1.026 103 T HN 0.168 nan 8.240 nan 0.000 0.533 104 D N 0.457 120.878 120.400 0.034 0.000 2.340 104 D HA 0.258 4.899 4.640 0.003 0.000 0.240 104 D C -0.763 175.625 176.300 0.148 0.000 1.001 104 D CA -0.706 53.348 54.000 0.090 0.000 0.888 104 D CB 1.087 41.981 40.800 0.157 0.000 1.310 104 D HN 0.317 nan 8.370 nan 0.000 0.474 105 W N 1.075 122.503 121.300 0.214 0.000 2.385 105 W HA 0.081 4.742 4.660 0.002 0.000 0.336 105 W C 0.460 177.197 176.519 0.363 0.000 1.351 105 W CA 0.558 58.067 57.345 0.274 0.000 1.295 105 W CB 0.363 29.997 29.460 0.289 0.000 1.239 105 W HN -0.038 nan 8.180 nan 0.000 0.565 106 T N 4.173 119.112 114.554 0.642 0.000 2.886 106 T HA 0.206 4.557 4.350 0.003 0.000 0.292 106 T C -1.652 173.220 174.700 0.286 0.000 1.012 106 T CA -0.609 61.748 62.100 0.429 0.000 0.982 106 T CB 1.108 70.195 68.868 0.364 0.000 1.018 106 T HN 0.154 nan 8.240 nan 0.000 0.451 107 Y N 2.893 122.982 120.300 -0.352 0.000 2.341 107 Y HA 0.642 5.193 4.550 0.002 0.000 0.337 107 Y C -0.297 175.444 175.900 -0.265 0.000 1.014 107 Y CA -0.684 56.956 58.100 -0.766 0.000 1.111 107 Y CB 0.770 38.264 38.460 -1.610 0.000 1.194 107 Y HN 0.474 nan 8.280 nan 0.000 0.462 108 K N 5.437 125.292 120.400 -0.908 0.000 2.435 108 K HA 0.471 4.793 4.320 0.003 0.000 0.251 108 K C -1.513 174.589 176.600 -0.830 0.000 0.954 108 K CA -1.123 54.714 56.287 -0.750 0.000 0.820 108 K CB 2.800 34.907 32.500 -0.654 0.000 1.292 108 K HN 0.773 nan 8.250 nan 0.000 0.436 109 Q N 1.009 120.528 119.800 -0.470 0.000 2.482 109 Q HA 0.697 5.039 4.340 0.003 0.000 0.286 109 Q C -1.545 174.413 176.000 -0.070 0.000 1.007 109 Q CA -1.236 54.436 55.803 -0.219 0.000 0.801 109 Q CB 1.652 30.334 28.738 -0.092 0.000 1.455 109 Q HN 0.426 nan 8.270 nan 0.000 0.398 110 L N -1.236 120.005 121.223 0.031 0.000 2.469 110 L HA 0.778 5.120 4.340 0.003 0.000 0.256 110 L C -1.877 175.065 176.870 0.120 0.000 1.006 110 L CA -0.976 53.907 54.840 0.072 0.000 0.832 110 L CB 1.774 43.887 42.059 0.090 0.000 1.421 110 L HN 0.847 nan 8.230 nan 0.000 0.410 111 L N 2.044 123.327 121.223 0.100 0.000 2.334 111 L HA 0.897 5.239 4.340 0.003 0.000 0.276 111 L C -1.296 175.642 176.870 0.114 0.000 1.014 111 L CA -0.476 54.394 54.840 0.051 0.000 0.815 111 L CB 1.632 43.697 42.059 0.009 0.000 1.268 111 L HN 0.858 nan 8.230 nan 0.000 0.428 112 F N 0.435 120.341 119.950 -0.074 0.000 2.662 112 F HA 0.765 5.294 4.527 0.003 0.000 0.312 112 F C -1.168 174.619 175.800 -0.022 0.000 1.113 112 F CA -0.713 57.192 58.000 -0.159 0.000 0.951 112 F CB 1.751 40.341 39.000 -0.684 0.000 1.344 112 F HN 0.248 nan 8.300 nan 0.000 0.462 113 T N 0.909 115.573 114.554 0.185 0.000 2.812 113 T HA 0.483 4.835 4.350 0.003 0.000 0.282 113 T C -0.324 174.564 174.700 0.313 0.000 0.990 113 T CA -0.670 61.511 62.100 0.134 0.000 0.960 113 T CB 1.318 70.225 68.868 0.065 0.000 0.948 113 T HN 0.917 nan 8.240 nan 0.000 0.438 114 T N 2.612 117.354 114.554 0.314 0.000 2.860 114 T HA 0.441 4.792 4.350 0.003 0.000 0.299 114 T C -2.250 172.453 174.700 0.005 0.000 1.045 114 T CA -1.451 60.804 62.100 0.259 0.000 1.071 114 T CB 0.370 69.432 68.868 0.324 0.000 0.985 114 T HN 0.271 nan 8.240 nan 0.000 0.537 115 P HA 0.205 nan 4.420 nan 0.000 0.277 115 P C 0.301 177.423 177.300 -0.298 0.000 1.276 115 P CA -0.220 62.750 63.100 -0.217 0.000 0.788 115 P CB 0.657 32.212 31.700 -0.241 0.000 1.114 116 D N -1.017 119.274 120.400 -0.182 0.000 2.183 116 D HA -0.059 4.583 4.640 0.003 0.000 0.203 116 D C 0.289 176.491 176.300 -0.164 0.000 0.969 116 D CA 0.931 54.852 54.000 -0.130 0.000 0.842 116 D CB 0.047 40.808 40.800 -0.064 0.000 0.957 116 D HN 0.201 nan 8.370 nan 0.000 0.484 117 V N -2.203 117.575 119.914 -0.227 0.000 2.808 117 V HA 0.532 4.654 4.120 0.003 0.000 0.308 117 V C -0.855 175.088 176.094 -0.251 0.000 1.099 117 V CA -1.160 61.048 62.300 -0.153 0.000 0.920 117 V CB 1.268 33.072 31.823 -0.030 0.000 1.014 117 V HN -0.136 nan 8.190 nan 0.000 0.425 118 F N 2.464 122.424 119.950 0.017 0.000 2.399 118 F HA 0.750 5.279 4.527 0.003 0.000 0.334 118 F C 1.518 177.368 175.800 0.083 0.000 1.097 118 F CA 0.336 58.358 58.000 0.036 0.000 1.076 118 F CB 2.192 41.178 39.000 -0.023 0.000 1.162 118 F HN 0.737 nan 8.300 nan 0.000 0.495 119 G N 0.414 109.417 108.800 0.337 0.000 2.603 119 G HA2 0.218 4.179 3.960 0.003 0.000 0.214 119 G HA3 0.218 4.179 3.960 0.003 0.000 0.214 119 G C -0.064 174.978 174.900 0.237 0.000 1.140 119 G CA 0.579 45.826 45.100 0.246 0.000 0.800 119 G HN 0.610 nan 8.290 nan 0.000 0.533 120 S N -1.510 114.391 115.700 0.336 0.000 2.596 120 S HA 0.508 4.979 4.470 0.003 0.000 0.270 120 S C -0.789 173.923 174.600 0.187 0.000 1.155 120 S CA -0.612 57.744 58.200 0.260 0.000 0.827 120 S CB 1.433 64.862 63.200 0.380 0.000 1.130 120 S HN -0.062 nan 8.310 nan 0.000 0.467 121 T N 3.789 118.393 114.554 0.084 0.000 2.853 121 T HA 0.359 4.711 4.350 0.003 0.000 0.298 121 T C -2.440 172.256 174.700 -0.006 0.000 0.978 121 T CA -0.164 61.914 62.100 -0.036 0.000 1.152 121 T CB -0.105 68.746 68.868 -0.028 0.000 0.914 121 T HN 0.447 nan 8.240 nan 0.000 0.539 122 P HA 0.119 nan 4.420 nan 0.000 0.267 122 P C -0.502 176.818 177.300 0.035 0.000 1.200 122 P CA -0.181 62.924 63.100 0.008 0.000 0.772 122 P CB 0.466 32.083 31.700 -0.138 0.000 0.855 123 Q N 1.840 121.698 119.800 0.097 0.000 2.356 123 Q HA 0.547 4.888 4.340 0.003 0.000 0.270 123 Q C -1.691 174.385 176.000 0.127 0.000 1.058 123 Q CA -1.036 54.837 55.803 0.117 0.000 0.802 123 Q CB 1.296 30.134 28.738 0.167 0.000 1.303 123 Q HN 0.258 nan 8.270 nan 0.000 0.444 124 L N 3.273 124.583 121.223 0.147 0.000 2.265 124 L HA 0.747 5.088 4.340 0.003 0.000 0.289 124 L C -1.350 175.694 176.870 0.290 0.000 1.033 124 L CA 0.030 54.983 54.840 0.190 0.000 0.814 124 L CB 1.050 43.211 42.059 0.171 0.000 1.203 124 L HN 0.673 nan 8.230 nan 0.000 0.423 125 A N 6.356 129.349 122.820 0.288 0.000 2.318 125 A HA 0.725 5.047 4.320 0.003 0.000 0.324 125 A C -0.979 176.770 177.584 0.276 0.000 1.170 125 A CA -0.581 51.681 52.037 0.375 0.000 0.810 125 A CB 0.682 19.946 19.000 0.439 0.000 1.198 125 A HN 0.724 nan 8.150 nan 0.000 0.484 126 L N 3.167 124.542 121.223 0.253 0.000 2.301 126 L HA 0.330 4.671 4.340 0.003 0.000 0.278 126 L C -0.772 176.336 176.870 0.397 0.000 1.022 126 L CA -0.127 54.859 54.840 0.244 0.000 0.854 126 L CB 0.741 42.953 42.059 0.254 0.000 1.226 126 L HN 0.816 nan 8.230 nan 0.000 0.429 127 W N 5.702 127.037 121.300 0.059 0.000 2.336 127 W HA 0.271 4.933 4.660 0.002 0.000 0.315 127 W C -0.622 176.041 176.519 0.239 0.000 1.016 127 W CA -0.866 56.593 57.345 0.189 0.000 1.318 127 W CB 1.525 31.090 29.460 0.174 0.000 1.247 127 W HN 0.460 nan 8.180 nan 0.000 0.414 128 K N 4.254 124.519 120.400 -0.224 0.000 2.180 128 K HA 0.207 4.529 4.320 0.003 0.000 0.250 128 K C 1.112 177.333 176.600 -0.631 0.000 1.135 128 K CA 0.005 56.203 56.287 -0.147 0.000 1.037 128 K CB 0.311 32.779 32.500 -0.053 0.000 1.624 128 K HN 0.767 nan 8.250 nan 0.000 0.382 129 G N 2.326 110.726 108.800 -0.666 0.000 2.534 129 G HA2 -0.203 3.759 3.960 0.003 0.000 0.217 129 G HA3 -0.203 3.759 3.960 0.003 0.000 0.217 129 G C 0.449 175.259 174.900 -0.150 0.000 1.128 129 G CA 0.032 44.850 45.100 -0.470 0.000 0.784 129 G HN 0.680 nan 8.290 nan 0.000 0.542 130 D N 0.108 120.468 120.400 -0.067 0.000 2.506 130 D HA 0.147 4.789 4.640 0.003 0.000 0.234 130 D C 1.511 177.771 176.300 -0.067 0.000 1.143 130 D CA 1.156 55.121 54.000 -0.057 0.000 0.871 130 D CB 0.819 41.573 40.800 -0.077 0.000 1.190 130 D HN 0.086 nan 8.370 nan 0.000 0.459 131 T N -0.571 113.946 114.554 -0.062 0.000 3.145 131 T HA 0.206 4.558 4.350 0.003 0.000 0.281 131 T C 0.716 175.385 174.700 -0.052 0.000 1.003 131 T CA 0.070 62.142 62.100 -0.047 0.000 0.901 131 T CB -0.426 68.428 68.868 -0.023 0.000 1.112 131 T HN 0.334 nan 8.240 nan 0.000 0.535 132 S N 1.393 117.046 115.700 -0.079 0.000 2.617 132 S HA 0.281 4.753 4.470 0.003 0.000 0.255 132 S C 1.084 175.647 174.600 -0.062 0.000 1.318 132 S CA -0.612 57.539 58.200 -0.082 0.000 0.978 132 S CB 0.621 63.746 63.200 -0.126 0.000 0.961 132 S HN 0.357 nan 8.310 nan 0.000 0.582 133 K N 0.414 120.779 120.400 -0.058 0.000 2.486 133 K HA 0.163 4.485 4.320 0.003 0.000 0.194 133 K C 0.781 177.355 176.600 -0.042 0.000 1.033 133 K CA 0.463 56.724 56.287 -0.043 0.000 1.004 133 K CB -0.513 31.964 32.500 -0.038 0.000 0.798 133 K HN 0.692 nan 8.250 nan 0.000 0.495 134 A N 2.421 125.210 122.820 -0.052 0.000 2.546 134 A HA 0.000 4.322 4.320 0.003 0.000 0.243 134 A C -0.102 177.499 177.584 0.029 0.000 1.063 134 A CA -0.125 51.902 52.037 -0.017 0.000 0.757 134 A CB 0.034 19.008 19.000 -0.043 0.000 0.991 134 A HN 0.213 nan 8.150 nan 0.000 0.503 135 N N 1.277 119.939 118.700 -0.063 0.000 2.530 135 N HA 0.286 5.028 4.740 0.003 0.000 0.277 135 N C -0.723 174.563 175.510 -0.373 0.000 1.168 135 N CA -0.334 52.620 53.050 -0.159 0.000 0.979 135 N CB 1.519 39.923 38.487 -0.138 0.000 1.141 135 N HN 0.606 nan 8.380 nan 0.000 0.459 136 L N 2.908 123.828 121.223 -0.505 0.000 2.322 136 L HA 0.432 4.774 4.340 0.003 0.000 0.281 136 L C -1.451 175.017 176.870 -0.671 0.000 1.014 136 L CA -0.531 53.750 54.840 -0.932 0.000 0.815 136 L CB 0.505 41.885 42.059 -1.133 0.000 1.247 136 L HN 0.403 nan 8.230 nan 0.000 0.421 137 Y N 4.061 123.909 120.300 -0.754 0.000 2.360 137 Y HA 0.632 5.184 4.550 0.002 0.000 0.337 137 Y C 0.185 175.717 175.900 -0.614 0.000 1.039 137 Y CA -1.230 56.518 58.100 -0.587 0.000 1.109 137 Y CB 1.790 39.948 38.460 -0.504 0.000 1.201 137 Y HN 0.341 nan 8.280 nan 0.000 0.458 138 V N 3.355 123.132 119.914 -0.229 0.000 2.841 138 V HA 0.736 4.857 4.120 0.003 0.000 0.310 138 V C -1.677 174.526 176.094 0.182 0.000 1.090 138 V CA -0.289 61.962 62.300 -0.082 0.000 0.930 138 V CB 2.294 33.906 31.823 -0.351 0.000 1.014 138 V HN 0.857 nan 8.190 nan 0.000 0.425 139 D N 2.591 123.244 120.400 0.423 0.000 2.599 139 D HA 0.366 5.007 4.640 0.003 0.000 0.252 139 D C -1.118 175.467 176.300 0.476 0.000 1.232 139 D CA 0.135 54.402 54.000 0.446 0.000 0.819 139 D CB 2.171 43.104 40.800 0.221 0.000 1.401 139 D HN 0.688 nan 8.370 nan 0.000 0.429 140 D N 0.530 121.178 120.400 0.414 0.000 2.735 140 D HA -0.111 4.531 4.640 0.003 0.000 0.235 140 D C -0.536 176.143 176.300 0.632 0.000 1.175 140 D CA 0.543 54.867 54.000 0.539 0.000 0.683 140 D CB -0.900 40.249 40.800 0.581 0.000 1.008 140 D HN 0.079 nan 8.370 nan 0.000 0.416 141 V N 1.752 121.885 119.914 0.366 0.000 2.372 141 V HA 0.224 4.345 4.120 0.003 0.000 0.261 141 V C 0.292 176.483 176.094 0.161 0.000 1.055 141 V CA -0.186 62.319 62.300 0.342 0.000 0.930 141 V CB 0.157 32.181 31.823 0.335 0.000 1.031 141 V HN 0.116 nan 8.190 nan 0.000 0.479 142 Y N 4.470 124.932 120.300 0.270 0.000 2.468 142 Y HA 0.735 5.286 4.550 0.003 0.000 0.342 142 Y C -0.259 175.767 175.900 0.210 0.000 1.021 142 Y CA -1.100 57.132 58.100 0.220 0.000 1.079 142 Y CB 2.135 40.728 38.460 0.221 0.000 1.226 142 Y HN 0.482 nan 8.280 nan 0.000 0.460 143 L N 4.567 125.968 121.223 0.296 0.000 2.529 143 L HA 0.595 4.937 4.340 0.003 0.000 0.260 143 L C -1.446 175.594 176.870 0.284 0.000 0.997 143 L CA -0.692 54.302 54.840 0.257 0.000 0.885 143 L CB 1.111 43.269 42.059 0.165 0.000 1.185 143 L HN 0.375 nan 8.230 nan 0.000 0.442 144 V N 1.269 121.363 119.914 0.300 0.000 2.513 144 V HA 0.646 4.767 4.120 0.003 0.000 0.299 144 V C -0.086 176.123 176.094 0.193 0.000 1.035 144 V CA -0.678 61.772 62.300 0.250 0.000 0.889 144 V CB 1.714 33.649 31.823 0.187 0.000 0.988 144 V HN 0.825 nan 8.190 nan 0.000 0.440 145 E N 3.160 123.415 120.200 0.092 0.000 2.289 145 E HA 0.572 4.924 4.350 0.003 0.000 0.278 145 E C -0.423 176.077 176.600 -0.166 0.000 1.032 145 E CA -0.497 55.755 56.400 -0.247 0.000 0.854 145 E CB 1.683 31.256 29.700 -0.212 0.000 1.046 145 E HN 0.995 nan 8.360 nan 0.000 0.409 146 V N 0.000 119.774 119.914 -0.233 0.000 2.409 146 V HA 0.000 4.122 4.120 0.003 0.000 0.244 146 V CA 0.000 62.215 62.300 -0.142 0.000 1.235 146 V CB 0.000 31.766 31.823 -0.095 0.000 1.184 146 V HN 0.000 nan 8.190 nan 0.000 0.556