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 2gyc_1_O DATA FIRST_RESID 2 DATA SEQUENCE RVKRGVIARA RHKKILKQAK GYYGARSRVY RVAFQAVIKA GQYAYRDRRQ DATA SEQUENCE RKRQFRQLWI ARINAAARQN GISYSKFING LKKASVEIDR KILADIAVFD DATA SEQUENCE KVAFTALVEK AKAAL 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 R HA 0.000 nan 4.340 nan 0.000 0.208 2 R C 0.000 176.298 176.300 -0.003 0.000 0.893 2 R CA 0.000 56.099 56.100 -0.002 0.000 0.921 2 R CB 0.000 30.299 30.300 -0.002 0.000 0.687 3 V N 5.635 125.546 119.914 -0.003 0.000 2.486 3 V HA 0.103 4.223 4.120 -0.000 0.000 0.290 3 V C 0.338 176.430 176.094 -0.004 0.000 0.991 3 V CA 0.064 62.361 62.300 -0.004 0.000 1.142 3 V CB -0.091 31.729 31.823 -0.005 0.000 0.926 3 V HN 0.317 nan 8.190 nan 0.000 0.472 4 K N 5.947 126.345 120.400 -0.004 0.000 2.472 4 K HA -0.042 4.277 4.320 -0.000 0.000 0.280 4 K C 1.239 177.836 176.600 -0.005 0.000 1.028 4 K CA 0.383 56.668 56.287 -0.003 0.000 1.045 4 K CB 0.650 33.149 32.500 -0.003 0.000 0.902 4 K HN 0.875 nan 8.250 nan 0.000 0.478 5 R N 3.688 124.184 120.500 -0.006 0.000 2.196 5 R HA -0.234 4.106 4.340 -0.000 0.000 0.244 5 R C 0.864 177.159 176.300 -0.010 0.000 1.121 5 R CA 2.409 58.504 56.100 -0.008 0.000 0.930 5 R CB -1.006 29.289 30.300 -0.008 0.000 0.890 5 R HN 1.105 nan 8.270 nan 0.000 0.435 6 G N -2.825 105.970 108.800 -0.008 0.000 2.548 6 G HA2 -0.254 3.706 3.960 -0.000 0.000 0.208 6 G HA3 -0.254 3.706 3.960 -0.000 0.000 0.208 6 G C 0.350 175.242 174.900 -0.014 0.000 1.308 6 G CA 0.395 45.490 45.100 -0.010 0.000 0.924 6 G HN 0.972 nan 8.290 nan 0.000 0.540 7 V N -0.766 119.138 119.914 -0.016 0.000 3.564 7 V HA 0.439 4.559 4.120 -0.000 0.000 0.283 7 V C 1.126 177.202 176.094 -0.030 0.000 1.227 7 V CA 1.280 63.566 62.300 -0.023 0.000 1.217 7 V CB -1.809 30.002 31.823 -0.020 0.000 0.994 7 V HN 1.251 nan 8.190 nan 0.000 0.446 8 I N -1.660 118.894 120.570 -0.027 0.000 2.509 8 I HA 0.913 5.083 4.170 -0.000 0.000 0.293 8 I C 0.097 176.195 176.117 -0.032 0.000 1.020 8 I CA -0.711 60.570 61.300 -0.031 0.000 1.088 8 I CB 1.536 39.521 38.000 -0.026 0.000 1.267 8 I HN 0.376 nan 8.210 nan 0.000 0.430 9 A N 4.592 127.388 122.820 -0.040 0.000 2.431 9 A HA -0.063 4.257 4.320 -0.000 0.000 0.685 9 A C 0.905 178.477 177.584 -0.021 0.000 0.140 9 A CA 0.461 52.478 52.037 -0.034 0.000 0.038 9 A CB -0.449 18.534 19.000 -0.028 0.000 3.966 9 A HN 1.186 nan 8.150 nan 0.000 0.547 10 R N -1.500 119.005 120.500 0.007 0.000 3.840 10 R HA -0.249 4.091 4.340 -0.000 0.000 0.464 10 R C 0.953 177.207 176.300 -0.077 0.000 0.986 10 R CA 2.818 58.986 56.100 0.113 0.000 1.305 10 R CB -2.522 27.819 30.300 0.069 0.000 1.950 10 R HN 2.443 nan 8.270 nan 0.000 0.526 11 A N -0.760 121.961 122.820 -0.164 0.000 2.600 11 A HA 0.327 4.647 4.320 -0.000 0.000 0.252 11 A C 1.670 179.131 177.584 -0.204 0.000 1.200 11 A CA -0.198 51.712 52.037 -0.212 0.000 0.981 11 A CB 0.467 19.408 19.000 -0.098 0.000 1.207 11 A HN 0.041 nan 8.150 nan 0.000 0.577 12 R N -0.257 120.147 120.500 -0.159 0.000 2.225 12 R HA 0.052 4.392 4.340 -0.000 0.000 0.194 12 R C 1.804 178.116 176.300 0.019 0.000 0.957 12 R CA 1.380 57.458 56.100 -0.037 0.000 1.042 12 R CB -0.419 29.875 30.300 -0.010 0.000 1.004 12 R HN 0.846 nan 8.270 nan 0.000 0.509 13 H N 1.319 120.374 119.070 -0.024 0.000 2.456 13 H HA -0.018 4.538 4.556 -0.000 0.000 0.296 13 H C 0.932 176.270 175.328 0.017 0.000 1.079 13 H CA 0.975 56.970 56.048 -0.089 0.000 1.322 13 H CB -0.107 29.444 29.762 -0.351 0.000 1.388 13 H HN 0.065 nan 8.280 nan 0.000 0.538 14 K N -0.268 119.859 120.400 -0.455 0.000 2.632 14 K HA 0.271 4.591 4.320 -0.000 0.000 0.267 14 K C 0.255 176.802 176.600 -0.089 0.000 1.028 14 K CA -0.669 55.497 56.287 -0.201 0.000 1.045 14 K CB 0.761 33.052 32.500 -0.349 0.000 1.400 14 K HN -0.067 nan 8.250 nan 0.000 0.522 15 K N -1.532 118.838 120.400 -0.050 0.000 3.445 15 K HA -0.229 4.091 4.320 -0.000 0.000 0.316 15 K C -0.217 176.387 176.600 0.006 0.000 1.278 15 K CA 1.337 57.615 56.287 -0.016 0.000 0.976 15 K CB -1.955 30.535 32.500 -0.017 0.000 1.238 15 K HN 0.701 nan 8.250 nan 0.000 0.430 16 I N -1.146 119.423 120.570 -0.002 0.000 3.279 16 I HA 0.337 4.507 4.170 -0.000 0.000 0.315 16 I C 1.066 177.161 176.117 -0.036 0.000 1.225 16 I CA -0.491 60.773 61.300 -0.059 0.000 0.947 16 I CB 1.427 39.351 38.000 -0.127 0.000 1.293 16 I HN 0.121 nan 8.210 nan 0.000 0.468 17 L N 0.165 121.338 121.223 -0.084 0.000 5.121 17 L HA -0.277 4.063 4.340 -0.000 0.000 0.402 17 L C 0.148 177.027 176.870 0.015 0.000 0.826 17 L CA 1.691 56.519 54.840 -0.019 0.000 2.021 17 L CB -1.486 40.610 42.059 0.062 0.000 1.272 17 L HN 0.701 nan 8.230 nan 0.000 0.617 18 K N 1.118 121.527 120.400 0.014 0.000 2.296 18 K HA 0.456 4.776 4.320 -0.000 0.000 0.257 18 K C 0.474 177.078 176.600 0.007 0.000 1.088 18 K CA 0.237 56.539 56.287 0.026 0.000 0.980 18 K CB 0.844 33.361 32.500 0.029 0.000 1.430 18 K HN 0.469 nan 8.250 nan 0.000 0.441 19 Q N 0.636 120.438 119.800 0.004 0.000 1.228 19 Q HA 0.031 4.370 4.340 -0.000 0.000 0.126 19 Q C -0.357 175.623 176.000 -0.033 0.000 0.604 19 Q CA 0.092 55.886 55.803 -0.014 0.000 0.594 19 Q CB -0.465 28.262 28.738 -0.018 0.000 1.042 19 Q HN 0.360 nan 8.270 nan 0.000 0.321 20 A N 1.820 124.623 122.820 -0.028 0.000 3.056 20 A HA 0.380 4.700 4.320 -0.000 0.000 0.274 20 A C 0.393 177.877 177.584 -0.166 0.000 1.661 20 A CA -0.335 51.652 52.037 -0.083 0.000 1.363 20 A CB 0.031 18.991 19.000 -0.067 0.000 1.139 20 A HN 0.206 nan 8.150 nan 0.000 0.598 21 K N 0.748 121.033 120.400 -0.192 0.000 2.442 21 K HA -0.005 4.314 4.320 -0.000 0.000 0.198 21 K C 1.221 177.531 176.600 -0.484 0.000 1.042 21 K CA 1.155 57.271 56.287 -0.285 0.000 0.958 21 K CB 0.214 32.616 32.500 -0.162 0.000 0.766 21 K HN 0.544 nan 8.250 nan 0.000 0.474 22 G N 0.402 108.939 108.800 -0.438 0.000 4.637 22 G HA2 0.141 4.101 3.960 -0.000 0.000 0.294 22 G HA3 0.141 4.101 3.960 -0.000 0.000 0.294 22 G C -0.172 174.426 174.900 -0.504 0.000 1.215 22 G CA -0.615 44.230 45.100 -0.425 0.000 0.943 22 G HN 0.092 nan 8.290 nan 0.000 0.572 23 Y N -0.031 120.048 120.300 -0.369 0.000 2.321 23 Y HA 0.558 5.108 4.550 -0.000 0.000 0.434 23 Y C 0.193 175.684 175.900 -0.681 0.000 1.273 23 Y CA -1.341 56.359 58.100 -0.666 0.000 1.962 23 Y CB -0.348 37.901 38.460 -0.351 0.000 1.659 23 Y HN 0.187 nan 8.280 nan 0.000 0.726 24 Y N -2.700 117.800 120.300 0.334 0.000 3.048 24 Y HA 0.594 5.144 4.550 -0.000 0.000 0.305 24 Y C 1.612 177.560 175.900 0.081 0.000 1.538 24 Y CA -1.237 56.962 58.100 0.166 0.000 1.082 24 Y CB 0.173 38.670 38.460 0.062 0.000 1.388 24 Y HN 0.612 nan 8.280 nan 0.000 0.557 25 G N 0.163 109.090 108.800 0.212 0.000 2.639 25 G HA2 0.000 3.960 3.960 -0.000 0.000 0.216 25 G HA3 0.000 3.960 3.960 -0.000 0.000 0.216 25 G C 0.907 175.804 174.900 -0.006 0.000 1.267 25 G CA 1.653 46.792 45.100 0.066 0.000 0.801 25 G HN 0.799 nan 8.290 nan 0.000 0.592 26 A N -2.035 120.801 122.820 0.027 0.000 3.748 26 A HA 0.547 4.867 4.320 -0.000 0.000 0.180 26 A C 1.660 179.259 177.584 0.025 0.000 1.758 26 A CA 0.920 52.943 52.037 -0.022 0.000 1.736 26 A CB 0.037 19.022 19.000 -0.024 0.000 1.559 26 A HN 0.294 nan 8.150 nan 0.000 0.575 27 R N -1.259 119.270 120.500 0.047 0.000 4.018 27 R HA -0.172 4.168 4.340 -0.000 0.000 0.353 27 R C 0.913 177.218 176.300 0.008 0.000 1.214 27 R CA 1.442 57.601 56.100 0.099 0.000 1.059 27 R CB -2.422 28.100 30.300 0.369 0.000 1.512 27 R HN 0.793 nan 8.270 nan 0.000 0.566 28 S N -1.498 114.163 115.700 -0.066 0.000 2.874 28 S HA 0.203 4.673 4.470 -0.000 0.000 0.271 28 S C 1.386 175.916 174.600 -0.117 0.000 1.061 28 S CA 0.067 58.202 58.200 -0.108 0.000 1.029 28 S CB 0.439 63.507 63.200 -0.219 0.000 0.925 28 S HN 0.359 nan 8.310 nan 0.000 0.459 29 R N 0.800 121.206 120.500 -0.157 0.000 2.093 29 R HA 0.182 4.522 4.340 -0.000 0.000 0.224 29 R C 0.397 176.588 176.300 -0.181 0.000 1.101 29 R CA 0.976 56.989 56.100 -0.146 0.000 0.979 29 R CB -0.110 30.096 30.300 -0.156 0.000 0.877 29 R HN 0.243 nan 8.270 nan 0.000 0.441 30 V N 0.043 119.812 119.914 -0.242 0.000 3.096 30 V HA 0.098 4.218 4.120 -0.000 0.000 0.319 30 V C 0.374 176.260 176.094 -0.346 0.000 1.082 30 V CA -0.598 61.399 62.300 -0.505 0.000 1.022 30 V CB 1.357 32.959 31.823 -0.368 0.000 1.103 30 V HN 0.123 nan 8.190 nan 0.000 0.455 31 Y N -0.276 120.061 120.300 0.061 0.000 2.500 31 Y HA 0.289 4.839 4.550 -0.000 0.000 0.284 31 Y C 2.080 178.083 175.900 0.171 0.000 1.118 31 Y CA -0.325 57.851 58.100 0.126 0.000 1.241 31 Y CB -0.453 38.129 38.460 0.203 0.000 1.171 31 Y HN 0.277 nan 8.280 nan 0.000 0.540 32 R N 1.230 121.818 120.500 0.146 0.000 2.237 32 R HA -0.044 4.296 4.340 -0.000 0.000 0.219 32 R C 1.868 178.225 176.300 0.094 0.000 1.080 32 R CA 1.296 57.481 56.100 0.142 0.000 0.995 32 R CB -0.880 29.463 30.300 0.072 0.000 0.875 32 R HN 0.525 nan 8.270 nan 0.000 0.462 33 V N -3.002 116.937 119.914 0.042 0.000 3.354 33 V HA 0.348 4.468 4.120 -0.000 0.000 0.258 33 V C 1.156 177.290 176.094 0.066 0.000 1.159 33 V CA 0.355 62.677 62.300 0.037 0.000 1.125 33 V CB -0.335 31.485 31.823 -0.004 0.000 0.774 33 V HN 0.066 nan 8.190 nan 0.000 0.464 34 A N -1.116 121.748 122.820 0.073 0.000 2.298 34 A HA 0.728 5.048 4.320 -0.000 0.000 0.302 34 A C 0.349 178.002 177.584 0.115 0.000 1.177 34 A CA -0.172 51.859 52.037 -0.010 0.000 0.912 34 A CB 0.028 18.918 19.000 -0.183 0.000 1.331 34 A HN 0.536 nan 8.150 nan 0.000 0.504 35 F N -1.848 118.160 119.950 0.096 0.000 2.987 35 F HA -0.334 4.193 4.527 -0.000 0.000 0.309 35 F C 1.601 177.446 175.800 0.074 0.000 0.724 35 F CA 2.078 60.127 58.000 0.082 0.000 1.079 35 F CB -1.617 37.431 39.000 0.080 0.000 1.432 35 F HN 0.793 nan 8.300 nan 0.000 0.351 36 Q N -2.117 117.802 119.800 0.198 0.000 2.237 36 Q HA 0.592 4.932 4.340 -0.000 0.000 0.254 36 Q C 1.630 177.694 176.000 0.107 0.000 0.771 36 Q CA 0.492 56.380 55.803 0.141 0.000 0.958 36 Q CB 0.046 28.856 28.738 0.120 0.000 1.202 36 Q HN 0.195 nan 8.270 nan 0.000 0.492 37 A N 1.418 124.301 122.820 0.106 0.000 2.044 37 A HA 0.191 4.511 4.320 -0.000 0.000 0.213 37 A C 1.998 179.659 177.584 0.129 0.000 1.169 37 A CA 0.979 53.088 52.037 0.120 0.000 0.724 37 A CB 0.022 19.129 19.000 0.178 0.000 0.840 37 A HN 0.383 nan 8.150 nan 0.000 0.463 38 V N -2.651 117.321 119.914 0.096 0.000 3.354 38 V HA 0.183 4.303 4.120 -0.000 0.000 0.258 38 V C 1.917 178.091 176.094 0.133 0.000 1.159 38 V CA 0.835 63.191 62.300 0.093 0.000 1.125 38 V CB -0.488 31.339 31.823 0.006 0.000 0.774 38 V HN 0.422 nan 8.190 nan 0.000 0.464 39 I N 0.526 121.182 120.570 0.143 0.000 2.394 39 I HA -0.156 4.014 4.170 -0.000 0.000 0.251 39 I C 2.449 178.660 176.117 0.157 0.000 1.136 39 I CA 1.749 63.140 61.300 0.151 0.000 1.425 39 I CB 0.064 38.150 38.000 0.143 0.000 1.079 39 I HN 0.348 nan 8.210 nan 0.000 0.425 40 K N 1.848 122.345 120.400 0.162 0.000 2.148 40 K HA 0.056 4.376 4.320 -0.000 0.000 0.204 40 K C 0.882 177.710 176.600 0.380 0.000 1.050 40 K CA 0.964 57.373 56.287 0.205 0.000 0.942 40 K CB -0.283 32.282 32.500 0.109 0.000 0.724 40 K HN 0.379 nan 8.250 nan 0.000 0.446 41 A N -1.046 121.967 122.820 0.321 0.000 2.327 41 A HA 0.479 4.799 4.320 -0.000 0.000 0.255 41 A C 1.383 179.104 177.584 0.229 0.000 1.099 41 A CA 0.158 52.426 52.037 0.384 0.000 0.801 41 A CB -0.607 18.540 19.000 0.245 0.000 1.062 41 A HN 0.630 nan 8.150 nan 0.000 0.496 42 G N -1.105 107.775 108.800 0.133 0.000 2.377 42 G HA2 -0.337 3.623 3.960 -0.000 0.000 0.250 42 G HA3 -0.337 3.623 3.960 -0.000 0.000 0.250 42 G C 0.490 175.440 174.900 0.083 0.000 1.039 42 G CA 1.531 46.680 45.100 0.081 0.000 0.625 42 G HN 1.555 nan 8.290 nan 0.000 0.526 43 Q N -2.449 117.426 119.800 0.125 0.000 3.274 43 Q HA 0.554 4.894 4.340 -0.000 0.000 0.240 43 Q C 1.359 177.430 176.000 0.118 0.000 1.075 43 Q CA 0.191 56.108 55.803 0.191 0.000 0.702 43 Q CB 0.339 29.177 28.738 0.167 0.000 3.188 43 Q HN 1.495 nan 8.270 nan 0.000 0.369 44 Y N -1.927 118.527 120.300 0.257 0.000 3.301 44 Y HA -0.399 4.151 4.550 -0.000 0.000 0.459 44 Y C 0.176 176.173 175.900 0.161 0.000 1.135 44 Y CA 2.269 60.478 58.100 0.182 0.000 2.611 44 Y CB -2.084 36.437 38.460 0.102 0.000 0.841 44 Y HN 0.885 nan 8.280 nan 0.000 0.522 45 A N -0.531 121.932 122.820 -0.596 0.000 2.519 45 A HA 0.482 4.802 4.320 -0.000 0.000 0.236 45 A C 0.796 177.981 177.584 -0.664 0.000 0.875 45 A CA -0.118 51.491 52.037 -0.713 0.000 1.172 45 A CB -1.266 17.183 19.000 -0.917 0.000 1.211 45 A HN 0.957 nan 8.150 nan 0.000 0.454 46 Y N -0.320 119.808 120.300 -0.286 0.000 2.292 46 Y HA -0.304 4.246 4.550 -0.000 0.000 0.268 46 Y C 1.476 177.301 175.900 -0.125 0.000 1.312 46 Y CA 2.162 60.167 58.100 -0.157 0.000 1.096 46 Y CB -0.475 37.940 38.460 -0.074 0.000 0.900 46 Y HN 0.305 nan 8.280 nan 0.000 0.528 47 R N -0.229 119.971 120.500 -0.500 0.000 2.508 47 R HA 0.103 4.443 4.340 -0.000 0.000 0.420 47 R C -0.118 175.961 176.300 -0.369 0.000 0.866 47 R CA 0.345 56.272 56.100 -0.288 0.000 1.103 47 R CB 0.228 30.477 30.300 -0.085 0.000 1.657 47 R HN 0.444 nan 8.270 nan 0.000 0.562 48 D N 1.455 121.538 120.400 -0.528 0.000 2.267 48 D HA -0.032 4.608 4.640 -0.000 0.000 0.258 48 D C 1.438 177.609 176.300 -0.215 0.000 1.207 48 D CA 0.732 54.511 54.000 -0.369 0.000 0.954 48 D CB -0.002 40.550 40.800 -0.413 0.000 0.975 48 D HN 0.069 nan 8.370 nan 0.000 0.371 49 R N 0.695 121.161 120.500 -0.057 0.000 2.715 49 R HA -0.361 3.978 4.340 -0.000 0.000 0.087 49 R C 1.863 178.150 176.300 -0.022 0.000 0.517 49 R CA 2.498 58.583 56.100 -0.025 0.000 0.258 49 R CB -1.582 28.704 30.300 -0.023 0.000 0.580 49 R HN 0.179 nan 8.270 nan 0.000 0.240 50 R N 1.404 121.878 120.500 -0.044 0.000 2.211 50 R HA -0.235 4.105 4.340 -0.000 0.000 0.240 50 R C 2.031 178.322 176.300 -0.015 0.000 1.144 50 R CA 2.290 58.372 56.100 -0.030 0.000 0.992 50 R CB -0.212 30.055 30.300 -0.054 0.000 0.869 50 R HN 0.624 nan 8.270 nan 0.000 0.462 51 Q N 1.003 120.788 119.800 -0.024 0.000 2.045 51 Q HA -0.199 4.140 4.340 -0.000 0.000 0.206 51 Q C 1.871 177.889 176.000 0.031 0.000 0.991 51 Q CA 2.005 57.806 55.803 -0.004 0.000 0.851 51 Q CB -0.216 28.519 28.738 -0.005 0.000 0.911 51 Q HN 0.219 nan 8.270 nan 0.000 0.418 52 R N 0.932 121.459 120.500 0.044 0.000 2.196 52 R HA -0.150 4.190 4.340 -0.000 0.000 0.244 52 R C 0.386 176.756 176.300 0.117 0.000 1.121 52 R CA 1.467 57.623 56.100 0.094 0.000 0.930 52 R CB -1.316 29.036 30.300 0.087 0.000 0.890 52 R HN 0.257 nan 8.270 nan 0.000 0.435 53 K N 1.912 122.368 120.400 0.092 0.000 2.472 53 K HA -0.022 4.298 4.320 -0.000 0.000 0.280 53 K C 0.732 177.370 176.600 0.064 0.000 1.028 53 K CA 0.371 56.712 56.287 0.090 0.000 1.045 53 K CB 0.289 32.831 32.500 0.069 0.000 0.902 53 K HN 0.254 nan 8.250 nan 0.000 0.478 54 R N -0.170 120.366 120.500 0.060 0.000 3.840 54 R HA -0.230 4.110 4.340 -0.000 0.000 0.464 54 R C 1.152 177.466 176.300 0.024 0.000 0.986 54 R CA 1.321 57.443 56.100 0.036 0.000 1.305 54 R CB -0.951 29.367 30.300 0.030 0.000 1.950 54 R HN 0.701 nan 8.270 nan 0.000 0.526 55 Q N -0.000 119.825 119.800 0.042 0.000 2.563 55 Q HA 0.110 4.450 4.340 -0.000 0.000 0.186 55 Q C 1.215 177.245 176.000 0.049 0.000 0.805 55 Q CA 0.588 56.418 55.803 0.046 0.000 0.828 55 Q CB -0.323 28.456 28.738 0.068 0.000 1.157 55 Q HN 0.204 nan 8.270 nan 0.000 0.619 56 F N 2.699 122.611 119.950 -0.064 0.000 2.641 56 F HA 0.103 4.629 4.527 -0.000 0.000 0.298 56 F C 1.542 177.210 175.800 -0.220 0.000 1.146 56 F CA 0.687 58.612 58.000 -0.125 0.000 1.464 56 F CB 0.073 39.018 39.000 -0.091 0.000 1.101 56 F HN 0.117 nan 8.300 nan 0.000 0.585 57 R N 0.795 121.176 120.500 -0.199 0.000 2.366 57 R HA -0.147 4.193 4.340 -0.000 0.000 0.201 57 R C 1.831 177.908 176.300 -0.372 0.000 1.057 57 R CA 0.736 56.677 56.100 -0.265 0.000 1.086 57 R CB -0.461 29.838 30.300 -0.002 0.000 0.914 57 R HN 0.557 nan 8.270 nan 0.000 0.476 58 Q N -0.042 119.484 119.800 -0.457 0.000 2.077 58 Q HA -0.166 4.174 4.340 -0.000 0.000 0.206 58 Q C 1.001 176.730 176.000 -0.452 0.000 0.989 58 Q CA 1.196 56.779 55.803 -0.367 0.000 0.853 58 Q CB -0.317 28.219 28.738 -0.337 0.000 0.907 58 Q HN 0.144 nan 8.270 nan 0.000 0.418 59 L N -0.986 119.742 121.223 -0.826 0.000 2.598 59 L HA 0.124 4.464 4.340 -0.000 0.000 0.202 59 L C 0.343 176.938 176.870 -0.457 0.000 1.190 59 L CA 0.809 55.167 54.840 -0.803 0.000 0.869 59 L CB -0.342 40.848 42.059 -1.449 0.000 1.529 59 L HN 0.693 nan 8.230 nan 0.000 0.520 60 W N -1.113 120.113 121.300 -0.123 0.000 1.848 60 W HA -0.327 4.333 4.660 -0.000 0.000 0.244 60 W C 1.203 177.717 176.519 -0.008 0.000 0.982 60 W CA 0.437 57.753 57.345 -0.048 0.000 0.441 60 W CB -1.202 28.230 29.460 -0.045 0.000 1.988 60 W HN 0.527 nan 8.180 nan 0.000 1.381 61 I N -4.827 115.830 120.570 0.146 0.000 4.620 61 I HA 0.633 4.802 4.170 -0.000 0.000 0.347 61 I C 0.900 177.012 176.117 -0.009 0.000 1.302 61 I CA 0.449 61.809 61.300 0.100 0.000 1.277 61 I CB 0.363 38.419 38.000 0.092 0.000 1.566 61 I HN -0.033 nan 8.210 nan 0.000 0.547 62 A N 1.076 123.849 122.820 -0.079 0.000 2.568 62 A HA 0.505 4.825 4.320 -0.000 0.000 0.287 62 A C 1.181 178.680 177.584 -0.141 0.000 0.967 62 A CA -0.258 51.690 52.037 -0.148 0.000 1.004 62 A CB 0.285 19.171 19.000 -0.190 0.000 1.233 62 A HN 0.210 nan 8.150 nan 0.000 0.513 63 R N -0.012 120.441 120.500 -0.078 0.000 2.636 63 R HA 0.116 4.456 4.340 -0.000 0.000 0.259 63 R C 1.399 177.669 176.300 -0.051 0.000 0.970 63 R CA 1.026 57.108 56.100 -0.030 0.000 1.107 63 R CB -0.217 30.134 30.300 0.086 0.000 1.687 63 R HN 0.606 nan 8.270 nan 0.000 0.527 64 I N 0.410 120.911 120.570 -0.115 0.000 2.264 64 I HA -0.231 3.939 4.170 -0.000 0.000 0.248 64 I C 1.400 177.232 176.117 -0.475 0.000 1.111 64 I CA 2.254 63.329 61.300 -0.375 0.000 1.382 64 I CB -0.666 36.957 38.000 -0.629 0.000 1.060 64 I HN 0.005 nan 8.210 nan 0.000 0.418 65 N N 2.656 121.186 118.700 -0.283 0.000 2.270 65 N HA -0.040 4.700 4.740 -0.000 0.000 0.181 65 N C 1.827 177.288 175.510 -0.083 0.000 1.016 65 N CA 1.302 54.267 53.050 -0.141 0.000 0.870 65 N CB -0.547 37.871 38.487 -0.115 0.000 0.979 65 N HN 0.433 nan 8.380 nan 0.000 0.431 66 A N 0.623 123.394 122.820 -0.082 0.000 1.930 66 A HA 0.235 4.555 4.320 -0.000 0.000 0.217 66 A C 2.416 180.002 177.584 0.003 0.000 1.175 66 A CA 1.531 53.547 52.037 -0.035 0.000 0.627 66 A CB -1.128 17.854 19.000 -0.030 0.000 0.815 66 A HN 0.455 nan 8.150 nan 0.000 0.443 67 A N -0.096 122.726 122.820 0.004 0.000 1.902 67 A HA 0.321 4.641 4.320 -0.000 0.000 0.217 67 A C 1.921 179.586 177.584 0.135 0.000 1.181 67 A CA 1.755 53.849 52.037 0.096 0.000 0.623 67 A CB -0.931 18.131 19.000 0.105 0.000 0.818 67 A HN 0.935 nan 8.150 nan 0.000 0.443 68 A N -2.393 120.445 122.820 0.030 0.000 3.054 68 A HA 0.511 4.831 4.320 -0.000 0.000 0.207 68 A C 1.386 179.005 177.584 0.057 0.000 1.942 68 A CA 0.452 52.521 52.037 0.054 0.000 0.878 68 A CB -0.174 18.835 19.000 0.016 0.000 1.860 68 A HN 0.744 nan 8.150 nan 0.000 0.706 69 R N -1.339 119.197 120.500 0.060 0.000 3.932 69 R HA -0.251 4.089 4.340 -0.000 0.000 0.318 69 R C 0.797 177.130 176.300 0.055 0.000 1.219 69 R CA 1.888 58.023 56.100 0.058 0.000 0.889 69 R CB -1.350 28.979 30.300 0.048 0.000 1.309 69 R HN 0.882 nan 8.270 nan 0.000 0.537 70 Q N -1.012 118.830 119.800 0.071 0.000 2.384 70 Q HA 0.161 4.500 4.340 -0.000 0.000 0.264 70 Q C 0.308 176.354 176.000 0.078 0.000 0.825 70 Q CA 0.185 56.037 55.803 0.082 0.000 0.984 70 Q CB 0.727 29.538 28.738 0.122 0.000 1.183 70 Q HN 0.562 nan 8.270 nan 0.000 0.537 71 N N 0.004 118.747 118.700 0.071 0.000 2.351 71 N HA 0.327 5.067 4.740 -0.000 0.000 0.254 71 N C -0.219 175.309 175.510 0.029 0.000 1.241 71 N CA 0.158 53.232 53.050 0.040 0.000 0.883 71 N CB 1.831 40.322 38.487 0.006 0.000 1.202 71 N HN 0.262 nan 8.380 nan 0.000 0.512 72 G N 1.093 109.916 108.800 0.038 0.000 2.247 72 G HA2 -0.057 3.903 3.960 -0.000 0.000 0.229 72 G HA3 -0.057 3.903 3.960 -0.000 0.000 0.229 72 G C -0.455 174.471 174.900 0.044 0.000 1.345 72 G CA -0.696 44.425 45.100 0.034 0.000 1.100 72 G HN 0.111 nan 8.290 nan 0.000 0.473 73 I N -0.463 120.133 120.570 0.043 0.000 3.184 73 I HA 0.657 4.827 4.170 -0.000 0.000 0.216 73 I C 0.880 177.042 176.117 0.075 0.000 1.293 73 I CA 0.307 61.635 61.300 0.047 0.000 0.817 73 I CB 0.596 38.607 38.000 0.019 0.000 1.690 73 I HN 1.168 nan 8.210 nan 0.000 0.944 74 S N -1.364 114.386 115.700 0.083 0.000 2.998 74 S HA 0.311 4.780 4.470 -0.000 0.000 0.321 74 S C 0.745 175.422 174.600 0.128 0.000 1.171 74 S CA -0.071 58.210 58.200 0.135 0.000 0.882 74 S CB 0.143 63.480 63.200 0.230 0.000 1.301 74 S HN 0.965 nan 8.310 nan 0.000 0.629 75 Y N 1.674 121.932 120.300 -0.070 0.000 2.340 75 Y HA -0.372 4.178 4.550 -0.000 0.000 0.229 75 Y C 2.272 178.323 175.900 0.251 0.000 1.352 75 Y CA 2.549 60.691 58.100 0.070 0.000 0.977 75 Y CB -2.499 35.953 38.460 -0.013 0.000 0.765 75 Y HN 0.876 nan 8.280 nan 0.000 0.538 76 S N 0.609 115.721 115.700 -0.980 0.000 2.401 76 S HA -0.368 4.102 4.470 -0.000 0.000 0.236 76 S C 1.683 176.176 174.600 -0.178 0.000 1.058 76 S CA 2.171 59.992 58.200 -0.632 0.000 1.151 76 S CB -0.681 62.086 63.200 -0.722 0.000 1.049 76 S HN 0.714 nan 8.310 nan 0.000 0.432 77 K N -0.022 120.318 120.400 -0.101 0.000 2.832 77 K HA 0.301 4.621 4.320 -0.000 0.000 0.211 77 K C 0.531 177.167 176.600 0.060 0.000 1.112 77 K CA -0.278 55.995 56.287 -0.023 0.000 1.108 77 K CB 0.091 32.568 32.500 -0.039 0.000 0.899 77 K HN 0.551 nan 8.250 nan 0.000 0.464 78 F N -1.230 118.692 119.950 -0.047 0.000 2.602 78 F HA 0.249 4.776 4.527 -0.000 0.000 0.284 78 F C 1.077 176.879 175.800 0.004 0.000 1.111 78 F CA -0.097 57.899 58.000 -0.006 0.000 1.405 78 F CB 0.069 39.090 39.000 0.034 0.000 1.121 78 F HN 0.016 nan 8.300 nan 0.000 0.603 79 I N 0.498 120.725 120.570 -0.572 0.000 3.783 79 I HA 0.106 4.276 4.170 -0.000 0.000 0.310 79 I C 0.921 176.882 176.117 -0.261 0.000 1.274 79 I CA 0.254 61.169 61.300 -0.643 0.000 1.294 79 I CB -0.297 37.550 38.000 -0.255 0.000 1.051 79 I HN 0.174 nan 8.210 nan 0.000 0.435 80 N N 1.049 119.661 118.700 -0.146 0.000 2.597 80 N HA 0.137 4.877 4.740 -0.000 0.000 0.269 80 N C 0.620 176.074 175.510 -0.093 0.000 1.204 80 N CA 0.637 53.633 53.050 -0.090 0.000 0.947 80 N CB 0.523 38.978 38.487 -0.053 0.000 1.258 80 N HN 0.518 nan 8.380 nan 0.000 0.508 81 G N -0.547 108.173 108.800 -0.132 0.000 2.686 81 G HA2 -0.026 3.933 3.960 -0.000 0.000 0.158 81 G HA3 -0.026 3.933 3.960 -0.000 0.000 0.158 81 G C 0.890 175.717 174.900 -0.121 0.000 1.438 81 G CA -0.124 44.912 45.100 -0.106 0.000 0.781 81 G HN 0.279 nan 8.290 nan 0.000 1.041 82 L N 0.811 121.926 121.223 -0.180 0.000 2.291 82 L HA 0.314 4.654 4.340 -0.000 0.000 0.214 82 L C 1.512 178.315 176.870 -0.112 0.000 1.120 82 L CA 1.476 56.217 54.840 -0.166 0.000 0.799 82 L CB -0.345 41.565 42.059 -0.248 0.000 0.925 82 L HN 0.146 nan 8.230 nan 0.000 0.446 83 K N -0.617 119.721 120.400 -0.103 0.000 2.387 83 K HA -0.035 4.285 4.320 -0.000 0.000 0.198 83 K C 1.328 177.895 176.600 -0.055 0.000 1.022 83 K CA -0.178 56.067 56.287 -0.070 0.000 1.128 83 K CB 0.786 33.249 32.500 -0.063 0.000 0.853 83 K HN 0.038 nan 8.250 nan 0.000 0.523 84 K N 1.562 121.926 120.400 -0.059 0.000 2.057 84 K HA 0.135 4.455 4.320 -0.000 0.000 0.209 84 K C 0.599 177.175 176.600 -0.039 0.000 1.028 84 K CA 0.814 57.074 56.287 -0.046 0.000 0.950 84 K CB -0.093 32.378 32.500 -0.047 0.000 0.784 84 K HN 0.073 nan 8.250 nan 0.000 0.448 85 A N -0.253 122.542 122.820 -0.041 0.000 2.326 85 A HA 0.659 4.979 4.320 -0.000 0.000 0.303 85 A C -0.389 177.173 177.584 -0.035 0.000 1.164 85 A CA 0.139 52.155 52.037 -0.035 0.000 0.929 85 A CB 0.085 19.066 19.000 -0.032 0.000 1.363 85 A HN 0.866 nan 8.150 nan 0.000 0.498 86 S N -2.748 112.935 115.700 -0.030 0.000 3.410 86 S HA -0.197 4.273 4.470 -0.000 0.000 0.640 86 S C 0.864 175.448 174.600 -0.027 0.000 2.552 86 S CA 1.142 59.326 58.200 -0.028 0.000 2.728 86 S CB -2.001 61.181 63.200 -0.031 0.000 0.329 86 S HN 2.319 nan 8.310 nan 0.000 1.792 87 V N -2.299 117.600 119.914 -0.024 0.000 3.305 87 V HA 0.284 4.404 4.120 -0.000 0.000 0.269 87 V C 0.886 176.965 176.094 -0.026 0.000 1.157 87 V CA 1.613 63.900 62.300 -0.022 0.000 1.157 87 V CB -1.668 30.144 31.823 -0.018 0.000 0.772 87 V HN 1.553 nan 8.190 nan 0.000 0.498 88 E N 0.401 120.581 120.200 -0.034 0.000 6.456 88 E HA -0.267 4.083 4.350 -0.000 0.000 0.224 88 E C -0.608 175.971 176.600 -0.035 0.000 1.370 88 E CA 0.655 57.030 56.400 -0.042 0.000 1.397 88 E CB -0.886 28.790 29.700 -0.041 0.000 0.962 88 E HN 0.823 nan 8.360 nan 0.000 0.301 89 I N 4.439 124.987 120.570 -0.038 0.000 2.428 89 I HA 0.099 4.269 4.170 -0.000 0.000 0.289 89 I C 1.110 177.211 176.117 -0.028 0.000 1.019 89 I CA -0.520 60.763 61.300 -0.028 0.000 1.351 89 I CB 0.396 38.381 38.000 -0.024 0.000 1.412 89 I HN 0.479 nan 8.210 nan 0.000 0.513 90 D N 7.629 128.018 120.400 -0.018 0.000 2.364 90 D HA -0.123 4.517 4.640 -0.000 0.000 0.236 90 D C -0.185 176.113 176.300 -0.005 0.000 1.221 90 D CA -0.127 53.866 54.000 -0.010 0.000 0.891 90 D CB 0.588 41.385 40.800 -0.005 0.000 1.190 90 D HN 0.562 nan 8.370 nan 0.000 0.449 91 R N 1.103 121.610 120.500 0.012 0.000 2.937 91 R HA 0.083 4.422 4.340 -0.000 0.000 0.264 91 R C -0.155 176.162 176.300 0.028 0.000 1.334 91 R CA -0.538 55.583 56.100 0.035 0.000 1.516 91 R CB 0.157 30.503 30.300 0.076 0.000 1.187 91 R HN 0.280 nan 8.270 nan 0.000 0.609 92 K N 2.101 122.493 120.400 -0.013 0.000 2.572 92 K HA 0.104 4.424 4.320 -0.000 0.000 0.234 92 K C 1.811 178.327 176.600 -0.139 0.000 1.374 92 K CA 0.477 56.735 56.287 -0.049 0.000 0.771 92 K CB -0.715 31.768 32.500 -0.029 0.000 1.738 92 K HN 0.412 nan 8.250 nan 0.000 0.388 93 I N 0.813 121.314 120.570 -0.114 0.000 2.454 93 I HA -0.053 4.117 4.170 -0.000 0.000 0.254 93 I C 1.200 177.223 176.117 -0.157 0.000 1.156 93 I CA 0.501 61.711 61.300 -0.151 0.000 1.433 93 I CB -0.169 37.777 38.000 -0.091 0.000 1.082 93 I HN -0.036 nan 8.210 nan 0.000 0.432 94 L N 2.086 123.258 121.223 -0.086 0.000 2.466 94 L HA 0.294 4.634 4.340 -0.000 0.000 0.257 94 L C 1.182 178.031 176.870 -0.035 0.000 1.189 94 L CA 0.998 55.822 54.840 -0.027 0.000 0.813 94 L CB 0.803 42.878 42.059 0.026 0.000 1.118 94 L HN 0.541 nan 8.230 nan 0.000 0.471 95 A N 2.461 125.316 122.820 0.058 0.000 2.861 95 A HA -0.251 4.069 4.320 -0.000 0.000 0.261 95 A C 0.779 178.338 177.584 -0.043 0.000 1.351 95 A CA 1.489 53.594 52.037 0.114 0.000 0.904 95 A CB -2.052 17.078 19.000 0.217 0.000 1.076 95 A HN 0.965 nan 8.150 nan 0.000 0.729 96 D N -2.514 117.734 120.400 -0.254 0.000 2.368 96 D HA 0.181 4.821 4.640 -0.000 0.000 0.305 96 D C 0.976 177.112 176.300 -0.273 0.000 1.143 96 D CA 0.703 54.326 54.000 -0.628 0.000 0.847 96 D CB 0.013 40.136 40.800 -1.127 0.000 1.357 96 D HN 0.717 nan 8.370 nan 0.000 0.526 97 I N -1.050 119.449 120.570 -0.119 0.000 3.462 97 I HA 0.479 4.648 4.170 -0.000 0.000 0.290 97 I C 1.562 177.710 176.117 0.051 0.000 1.236 97 I CA 0.181 61.466 61.300 -0.026 0.000 1.418 97 I CB -0.397 37.596 38.000 -0.011 0.000 1.102 97 I HN 0.015 nan 8.210 nan 0.000 0.441 98 A N 0.679 123.550 122.820 0.085 0.000 2.604 98 A HA 0.546 4.866 4.320 -0.000 0.000 0.248 98 A C 1.352 178.962 177.584 0.043 0.000 1.466 98 A CA 0.843 52.961 52.037 0.136 0.000 1.222 98 A CB -0.715 18.417 19.000 0.220 0.000 0.945 98 A HN 0.418 nan 8.150 nan 0.000 0.600 99 V N -2.576 117.352 119.914 0.023 0.000 3.163 99 V HA 0.222 4.342 4.120 -0.000 0.000 0.217 99 V C 0.136 176.183 176.094 -0.080 0.000 1.540 99 V CA 0.398 62.699 62.300 0.002 0.000 1.205 99 V CB -0.208 31.709 31.823 0.157 0.000 1.110 99 V HN 0.352 nan 8.190 nan 0.000 0.482 100 F N 3.255 123.182 119.950 -0.038 0.000 2.660 100 F HA 0.485 5.012 4.527 -0.000 0.000 0.297 100 F C -0.094 175.678 175.800 -0.047 0.000 1.132 100 F CA -0.227 57.753 58.000 -0.033 0.000 1.372 100 F CB -0.011 38.980 39.000 -0.016 0.000 1.003 100 F HN 0.602 nan 8.300 nan 0.000 0.524 101 D N -2.125 118.259 120.400 -0.027 0.000 2.711 101 D HA 0.078 4.718 4.640 -0.000 0.000 0.204 101 D C -0.298 175.911 176.300 -0.151 0.000 1.257 101 D CA -0.900 53.074 54.000 -0.043 0.000 0.808 101 D CB 0.672 41.487 40.800 0.025 0.000 1.780 101 D HN -0.127 nan 8.370 nan 0.000 0.537 102 K N 1.268 121.568 120.400 -0.167 0.000 2.836 102 K HA 0.251 4.571 4.320 -0.000 0.000 0.236 102 K C 0.060 176.696 176.600 0.060 0.000 1.015 102 K CA -0.080 56.030 56.287 -0.294 0.000 1.194 102 K CB -0.750 31.657 32.500 -0.156 0.000 1.002 102 K HN 0.540 nan 8.250 nan 0.000 0.479 103 V N -6.392 113.650 119.914 0.213 0.000 3.181 103 V HA 0.767 4.887 4.120 -0.000 0.000 0.308 103 V C 0.811 177.151 176.094 0.411 0.000 1.214 103 V CA -0.573 61.960 62.300 0.387 0.000 1.053 103 V CB 1.209 33.136 31.823 0.174 0.000 1.069 103 V HN 0.119 nan 8.190 nan 0.000 0.441 104 A N 1.064 124.028 122.820 0.240 0.000 3.925 104 A HA -0.308 4.012 4.320 -0.000 0.000 0.247 104 A C 1.217 178.897 177.584 0.161 0.000 0.630 104 A CA 2.830 54.954 52.037 0.146 0.000 1.174 104 A CB -2.696 16.378 19.000 0.123 0.000 1.222 104 A HN 2.416 nan 8.150 nan 0.000 0.676 105 F N -0.025 119.946 119.950 0.035 0.000 2.216 105 F HA 0.131 4.658 4.527 -0.000 0.000 0.300 105 F C 2.084 177.919 175.800 0.059 0.000 1.085 105 F CA 2.352 60.382 58.000 0.051 0.000 1.326 105 F CB -1.488 37.537 39.000 0.042 0.000 1.027 105 F HN 0.309 nan 8.300 nan 0.000 0.497 106 T N -0.200 113.739 114.554 -1.025 0.000 3.067 106 T HA 0.292 4.641 4.350 -0.000 0.000 0.257 106 T C 1.707 176.219 174.700 -0.312 0.000 1.105 106 T CA 0.622 62.227 62.100 -0.826 0.000 1.104 106 T CB -0.676 67.645 68.868 -0.912 0.000 0.925 106 T HN 0.406 nan 8.240 nan 0.000 0.498 107 A N 0.916 123.629 122.820 -0.179 0.000 2.268 107 A HA 0.369 4.689 4.320 -0.000 0.000 0.221 107 A C 1.619 179.174 177.584 -0.049 0.000 1.287 107 A CA 0.281 52.271 52.037 -0.079 0.000 0.902 107 A CB -0.436 18.547 19.000 -0.028 0.000 0.877 107 A HN 0.518 nan 8.150 nan 0.000 0.487 108 L N -1.128 120.063 121.223 -0.054 0.000 3.195 108 L HA 0.074 4.414 4.340 -0.000 0.000 0.290 108 L C 2.014 178.883 176.870 -0.001 0.000 1.092 108 L CA 1.501 56.334 54.840 -0.010 0.000 1.094 108 L CB -0.038 42.054 42.059 0.056 0.000 1.743 108 L HN 0.276 nan 8.230 nan 0.000 0.579 109 V N -0.534 119.364 119.914 -0.026 0.000 2.323 109 V HA -0.115 4.005 4.120 -0.000 0.000 0.244 109 V C 2.087 178.165 176.094 -0.028 0.000 1.041 109 V CA 1.672 63.969 62.300 -0.005 0.000 1.025 109 V CB -0.924 30.865 31.823 -0.055 0.000 0.656 109 V HN 0.553 nan 8.190 nan 0.000 0.451 110 E N 0.485 120.649 120.200 -0.060 0.000 2.274 110 E HA -0.182 4.168 4.350 -0.000 0.000 0.194 110 E C 2.080 178.656 176.600 -0.039 0.000 0.996 110 E CA 0.845 57.216 56.400 -0.049 0.000 0.840 110 E CB -0.312 29.352 29.700 -0.060 0.000 0.772 110 E HN 0.537 nan 8.360 nan 0.000 0.491 111 K N 1.903 122.278 120.400 -0.041 0.000 2.001 111 K HA 0.008 4.327 4.320 -0.000 0.000 0.208 111 K C 1.133 177.709 176.600 -0.040 0.000 1.048 111 K CA 1.110 57.372 56.287 -0.040 0.000 0.932 111 K CB -0.294 32.179 32.500 -0.045 0.000 0.715 111 K HN 0.162 nan 8.250 nan 0.000 0.437 112 A N 0.823 123.620 122.820 -0.038 0.000 2.260 112 A HA 0.281 4.600 4.320 -0.000 0.000 0.278 112 A C 0.277 177.849 177.584 -0.020 0.000 1.269 112 A CA 0.558 52.574 52.037 -0.036 0.000 0.824 112 A CB 0.111 19.094 19.000 -0.029 0.000 1.238 112 A HN 0.320 nan 8.150 nan 0.000 0.507 113 K N -3.439 116.953 120.400 -0.013 0.000 3.548 113 K HA -0.204 4.116 4.320 -0.000 0.000 0.310 113 K C 0.217 176.808 176.600 -0.015 0.000 1.282 113 K CA 1.794 58.076 56.287 -0.009 0.000 1.008 113 K CB -2.344 30.155 32.500 -0.002 0.000 1.265 113 K HN 1.424 nan 8.250 nan 0.000 0.430 114 A N -0.740 122.068 122.820 -0.021 0.000 2.356 114 A HA 0.802 5.121 4.320 -0.000 0.000 0.323 114 A C 0.917 178.486 177.584 -0.024 0.000 1.119 114 A CA -0.021 52.004 52.037 -0.021 0.000 0.790 114 A CB 1.433 20.420 19.000 -0.022 0.000 1.273 114 A HN 1.193 nan 8.150 nan 0.000 0.452 115 A N -0.201 122.606 122.820 -0.021 0.000 2.816 115 A HA -0.160 4.159 4.320 -0.000 0.000 0.270 115 A C 0.555 178.124 177.584 -0.024 0.000 1.413 115 A CA 1.421 53.445 52.037 -0.022 0.000 0.866 115 A CB -2.843 16.142 19.000 -0.025 0.000 1.032 115 A HN 2.084 nan 8.150 nan 0.000 0.642 116 L N 0.000 121.210 121.223 -0.022 0.000 2.949 116 L HA 0.000 4.340 4.340 -0.000 0.000 0.249 116 L CA 0.000 54.826 54.840 -0.023 0.000 0.813 116 L CB 0.000 42.047 42.059 -0.021 0.000 0.961 116 L HN 0.000 nan 8.230 nan 0.000 0.502