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 1gef_1_B DATA FIRST_RESID 1 DATA SEQUENCE MYRKGAQAER ELIKLLEKHG FAVVRSAGSK KVDLVAGNGK KYLCIEVKVT DATA SEQUENCE KKDHLYVGKR DMGRLIEFSR RFGGIPVLAV KFLNVGWRFI EVSPKIEKFV DATA SEQUENCE FTPSSGVSLE VLLGIQ VARS RESID RESNAME ATOMNAME SS_SHIFT SHIFT RC_SHIFT HM_SHIFT EF_SHIFT SIGMA FORMAT %4d %4s %4s %9.3f %9.3f %9.3f %9.3f %9.3f %9.3f 1 M HA 0.000 nan 4.480 nan 0.000 0.227 1 M C 0.000 176.060 176.300 -0.399 0.000 1.140 1 M CA 0.000 55.088 55.300 -0.353 0.000 0.988 1 M CB 0.000 32.240 32.600 -0.599 0.000 1.302 2 Y N 0.787 121.069 120.300 -0.029 0.000 2.485 2 Y HA 0.380 4.885 4.550 -0.075 0.000 0.260 2 Y C 1.849 177.733 175.900 -0.027 0.000 1.173 2 Y CA -0.203 57.879 58.100 -0.030 0.000 1.252 2 Y CB 0.061 38.506 38.460 -0.026 0.000 1.123 2 Y HN 0.169 nan 8.280 nan 0.000 0.524 3 R N 1.245 121.793 120.500 0.079 0.000 2.070 3 R HA -0.167 4.130 4.340 -0.073 0.000 0.233 3 R C 2.249 178.565 176.300 0.027 0.000 1.137 3 R CA 1.989 58.118 56.100 0.048 0.000 0.945 3 R CB -0.248 30.064 30.300 0.020 0.000 0.845 3 R HN 0.381 nan 8.270 nan 0.000 0.430 4 K N 0.069 120.467 120.400 -0.003 0.000 2.147 4 K HA -0.060 4.216 4.320 -0.073 0.000 0.205 4 K C 2.064 178.656 176.600 -0.015 0.000 1.049 4 K CA 1.732 58.004 56.287 -0.025 0.000 0.936 4 K CB -0.358 32.105 32.500 -0.062 0.000 0.722 4 K HN 0.196 nan 8.250 nan 0.000 0.446 5 G N 1.133 109.939 108.800 0.010 0.000 2.394 5 G HA2 -0.163 3.753 3.960 -0.073 0.000 0.215 5 G HA3 -0.163 3.753 3.960 -0.073 0.000 0.215 5 G C 1.744 176.675 174.900 0.053 0.000 1.165 5 G CA 0.704 45.822 45.100 0.029 0.000 0.784 5 G HN 0.446 nan 8.290 nan 0.000 0.535 6 A N 0.275 123.132 122.820 0.062 0.000 1.933 6 A HA -0.104 4.172 4.320 -0.073 0.000 0.218 6 A C 2.266 179.881 177.584 0.051 0.000 1.175 6 A CA 2.062 54.128 52.037 0.048 0.000 0.628 6 A CB -0.478 18.549 19.000 0.045 0.000 0.814 6 A HN 0.470 nan 8.150 nan 0.000 0.444 7 Q N -0.617 119.213 119.800 0.050 0.000 2.079 7 Q HA -0.092 4.204 4.340 -0.073 0.000 0.200 7 Q C 2.214 178.273 176.000 0.100 0.000 0.974 7 Q CA 1.455 57.293 55.803 0.058 0.000 0.840 7 Q CB -0.340 28.421 28.738 0.039 0.000 0.898 7 Q HN 0.592 nan 8.270 nan 0.000 0.430 8 A N 0.930 123.812 122.820 0.104 0.000 1.908 8 A HA -0.243 4.034 4.320 -0.073 0.000 0.218 8 A C 1.786 179.560 177.584 0.317 0.000 1.181 8 A CA 1.746 53.917 52.037 0.224 0.000 0.627 8 A CB -0.578 18.479 19.000 0.096 0.000 0.818 8 A HN 0.547 nan 8.150 nan 0.000 0.445 9 E N -0.627 119.678 120.200 0.176 0.000 2.077 9 E HA -0.202 4.105 4.350 -0.073 0.000 0.193 9 E C 2.348 178.994 176.600 0.076 0.000 0.989 9 E CA 1.204 57.672 56.400 0.113 0.000 0.800 9 E CB -0.172 29.561 29.700 0.056 0.000 0.746 9 E HN 0.538 nan 8.360 nan 0.000 0.452 10 R N 0.739 121.285 120.500 0.077 0.000 2.081 10 R HA -0.139 4.157 4.340 -0.073 0.000 0.235 10 R C 2.198 178.537 176.300 0.065 0.000 1.131 10 R CA 1.397 57.531 56.100 0.056 0.000 0.960 10 R CB -0.086 30.246 30.300 0.053 0.000 0.856 10 R HN 0.247 nan 8.270 nan 0.000 0.436 11 E N 0.426 120.697 120.200 0.119 0.000 2.072 11 E HA -0.188 4.118 4.350 -0.073 0.000 0.191 11 E C 1.872 178.492 176.600 0.033 0.000 0.985 11 E CA 0.779 57.261 56.400 0.137 0.000 0.801 11 E CB -0.091 29.773 29.700 0.274 0.000 0.750 11 E HN 0.099 nan 8.360 nan 0.000 0.452 12 L N 1.237 122.437 121.223 -0.039 0.000 2.093 12 L HA -0.102 4.195 4.340 -0.073 0.000 0.208 12 L C 1.985 178.736 176.870 -0.198 0.000 1.085 12 L CA 1.348 55.982 54.840 -0.344 0.000 0.755 12 L CB -0.195 41.564 42.059 -0.500 0.000 0.904 12 L HN 0.107 nan 8.230 nan 0.000 0.435 13 I N -0.616 119.901 120.570 -0.088 0.000 2.208 13 I HA -0.302 3.824 4.170 -0.073 0.000 0.245 13 I C 2.329 178.425 176.117 -0.035 0.000 1.097 13 I CA 1.049 62.316 61.300 -0.055 0.000 1.363 13 I CB -0.433 37.557 38.000 -0.016 0.000 1.051 13 I HN 0.213 nan 8.210 nan 0.000 0.413 14 K N 0.373 120.763 120.400 -0.017 0.000 2.026 14 K HA -0.136 4.140 4.320 -0.073 0.000 0.208 14 K C 2.067 178.672 176.600 0.008 0.000 1.048 14 K CA 1.299 57.591 56.287 0.008 0.000 0.929 14 K CB -0.646 31.870 32.500 0.026 0.000 0.713 14 K HN 0.182 nan 8.250 nan 0.000 0.439 15 L N 1.112 122.310 121.223 -0.041 0.000 2.042 15 L HA -0.145 4.151 4.340 -0.073 0.000 0.210 15 L C 2.411 179.266 176.870 -0.024 0.000 1.076 15 L CA 1.397 56.209 54.840 -0.046 0.000 0.749 15 L CB -0.946 40.991 42.059 -0.202 0.000 0.893 15 L HN 0.078 nan 8.230 nan 0.000 0.432 16 L N -1.190 119.966 121.223 -0.112 0.000 2.027 16 L HA -0.203 4.093 4.340 -0.073 0.000 0.206 16 L C 2.496 179.451 176.870 0.142 0.000 1.074 16 L CA 1.170 55.958 54.840 -0.088 0.000 0.745 16 L CB -0.539 41.407 42.059 -0.188 0.000 0.898 16 L HN 0.299 nan 8.230 nan 0.000 0.433 17 E N 0.179 120.438 120.200 0.098 0.000 2.085 17 E HA -0.290 4.016 4.350 -0.073 0.000 0.194 17 E C 2.128 178.795 176.600 0.112 0.000 0.994 17 E CA 1.224 57.689 56.400 0.109 0.000 0.801 17 E CB -0.073 29.663 29.700 0.061 0.000 0.743 17 E HN 0.296 nan 8.360 nan 0.000 0.453 18 K N 0.283 120.754 120.400 0.119 0.000 2.281 18 K HA -0.176 4.101 4.320 -0.073 0.000 0.203 18 K C 0.927 177.554 176.600 0.044 0.000 1.046 18 K CA 1.217 57.554 56.287 0.083 0.000 0.938 18 K CB 0.009 32.570 32.500 0.100 0.000 0.737 18 K HN 0.178 nan 8.250 nan 0.000 0.458 19 H N -1.637 117.468 119.070 0.058 0.000 2.517 19 H HA 0.213 4.718 4.556 -0.086 0.000 0.282 19 H C 0.715 176.099 175.328 0.093 0.000 1.023 19 H CA 0.603 56.706 56.048 0.091 0.000 1.169 19 H CB 1.094 30.934 29.762 0.130 0.000 1.454 19 H HN 0.449 nan 8.280 nan 0.000 0.556 20 G N -0.401 108.472 108.800 0.121 0.000 2.157 20 G HA2 -0.263 3.653 3.960 -0.073 0.000 0.239 20 G HA3 -0.263 3.653 3.960 -0.073 0.000 0.239 20 G C -0.050 174.776 174.900 -0.123 0.000 0.982 20 G CA -0.395 44.686 45.100 -0.032 0.000 0.650 20 G HN 0.248 nan 8.290 nan 0.000 0.527 21 F N 1.376 121.320 119.950 -0.010 0.000 2.385 21 F HA 0.678 5.160 4.527 -0.074 0.000 0.336 21 F C 0.801 176.591 175.800 -0.017 0.000 1.100 21 F CA -0.025 57.958 58.000 -0.028 0.000 1.116 21 F CB 1.731 40.704 39.000 -0.045 0.000 1.166 21 F HN 0.270 nan 8.300 nan 0.000 0.511 22 A N 3.086 125.992 122.820 0.144 0.000 2.274 22 A HA 0.739 5.015 4.320 -0.073 0.000 0.309 22 A C -1.014 176.650 177.584 0.132 0.000 1.226 22 A CA -0.521 51.577 52.037 0.101 0.000 0.853 22 A CB 0.518 19.558 19.000 0.066 0.000 1.146 22 A HN 0.544 nan 8.150 nan 0.000 0.518 23 V N 2.707 122.675 119.914 0.091 0.000 2.823 23 V HA 0.676 4.753 4.120 -0.073 0.000 0.312 23 V C -0.163 175.957 176.094 0.043 0.000 1.072 23 V CA -0.617 61.722 62.300 0.065 0.000 0.937 23 V CB 1.714 33.554 31.823 0.028 0.000 1.013 23 V HN 1.062 nan 8.190 nan 0.000 0.430 24 V N 1.384 121.317 119.914 0.031 0.000 2.656 24 V HA 0.726 4.802 4.120 -0.073 0.000 0.307 24 V C -0.470 175.618 176.094 -0.009 0.000 1.051 24 V CA -1.002 61.310 62.300 0.020 0.000 0.893 24 V CB 1.701 33.546 31.823 0.037 0.000 0.999 24 V HN 0.920 nan 8.190 nan 0.000 0.426 25 R N 2.856 123.348 120.500 -0.013 0.000 2.229 25 R HA 0.539 4.836 4.340 -0.073 0.000 0.328 25 R C 0.250 176.526 176.300 -0.041 0.000 1.009 25 R CA -0.025 56.056 56.100 -0.031 0.000 0.864 25 R CB 1.361 31.647 30.300 -0.023 0.000 1.085 25 R HN 1.050 nan 8.270 nan 0.000 0.453 26 S N 3.209 118.868 115.700 -0.069 0.000 2.516 26 S HA 0.202 4.629 4.470 -0.073 0.000 0.282 26 S C -0.048 174.509 174.600 -0.071 0.000 1.286 26 S CA -0.417 57.735 58.200 -0.081 0.000 1.066 26 S CB 0.436 63.553 63.200 -0.138 0.000 0.884 26 S HN 0.687 nan 8.310 nan 0.000 0.491 27 A N 4.116 126.904 122.820 -0.055 0.000 2.396 27 A HA 0.554 4.830 4.320 -0.073 0.000 0.279 27 A C 1.531 179.073 177.584 -0.070 0.000 1.165 27 A CA 0.122 52.127 52.037 -0.054 0.000 0.824 27 A CB -1.042 17.937 19.000 -0.035 0.000 1.100 27 A HN 2.107 nan 8.150 nan 0.000 0.516 28 G N 1.617 110.363 108.800 -0.091 0.000 2.253 28 G HA2 -0.210 3.706 3.960 -0.073 0.000 0.251 28 G HA3 -0.210 3.706 3.960 -0.073 0.000 0.251 28 G C 0.738 175.569 174.900 -0.115 0.000 0.998 28 G CA 0.449 45.485 45.100 -0.107 0.000 0.621 28 G HN 1.995 nan 8.290 nan 0.000 0.524 29 S N -0.434 115.198 115.700 -0.113 0.000 3.581 29 S HA -0.262 4.164 4.470 -0.073 0.000 0.354 29 S C 1.674 176.197 174.600 -0.127 0.000 1.059 29 S CA 1.938 60.062 58.200 -0.127 0.000 1.060 29 S CB -1.061 62.072 63.200 -0.111 0.000 0.908 29 S HN 0.991 nan 8.310 nan 0.000 0.475 30 K N 0.538 120.867 120.400 -0.118 0.000 2.020 30 K HA -0.197 4.079 4.320 -0.073 0.000 0.212 30 K C 2.000 178.528 176.600 -0.119 0.000 1.050 30 K CA 1.786 58.017 56.287 -0.094 0.000 0.929 30 K CB -0.147 32.315 32.500 -0.063 0.000 0.714 30 K HN 0.231 nan 8.250 nan 0.000 0.443 31 K N -0.638 119.627 120.400 -0.224 0.000 2.286 31 K HA 0.074 4.351 4.320 -0.073 0.000 0.203 31 K C 0.557 176.933 176.600 -0.374 0.000 1.078 31 K CA 0.409 56.510 56.287 -0.309 0.000 0.957 31 K CB 0.704 32.883 32.500 -0.535 0.000 1.018 31 K HN 0.143 nan 8.250 nan 0.000 0.484 32 V N -2.453 117.172 119.914 -0.481 0.000 3.182 32 V HA 0.468 4.544 4.120 -0.073 0.000 0.308 32 V C -0.399 175.546 176.094 -0.249 0.000 1.240 32 V CA -0.797 61.293 62.300 -0.350 0.000 1.063 32 V CB 2.107 33.671 31.823 -0.432 0.000 1.076 32 V HN -0.075 nan 8.190 nan 0.000 0.446 33 D N 0.179 120.479 120.400 -0.166 0.000 2.259 33 D HA 0.319 4.915 4.640 -0.073 0.000 0.216 33 D C 0.337 176.571 176.300 -0.109 0.000 0.961 33 D CA 1.266 55.197 54.000 -0.115 0.000 0.878 33 D CB 0.574 41.336 40.800 -0.063 0.000 1.009 33 D HN 0.468 nan 8.370 nan 0.000 0.490 34 L N 0.289 121.444 121.223 -0.114 0.000 2.393 34 L HA 0.545 4.842 4.340 -0.073 0.000 0.260 34 L C -0.943 175.855 176.870 -0.120 0.000 1.002 34 L CA -0.946 53.835 54.840 -0.098 0.000 0.818 34 L CB 3.235 45.248 42.059 -0.076 0.000 1.369 34 L HN -0.369 nan 8.230 nan 0.000 0.412 35 V N 1.034 120.891 119.914 -0.096 0.000 2.577 35 V HA 0.826 4.903 4.120 -0.073 0.000 0.303 35 V C -0.446 175.647 176.094 -0.001 0.000 1.042 35 V CA -0.378 61.858 62.300 -0.107 0.000 0.872 35 V CB 1.732 33.438 31.823 -0.195 0.000 0.998 35 V HN 0.880 nan 8.190 nan 0.000 0.423 36 A N 3.297 126.144 122.820 0.046 0.000 2.401 36 A HA 1.035 5.311 4.320 -0.073 0.000 0.310 36 A C -0.128 177.646 177.584 0.317 0.000 1.075 36 A CA -0.201 51.925 52.037 0.147 0.000 0.746 36 A CB 2.171 21.175 19.000 0.008 0.000 1.277 36 A HN 1.276 nan 8.150 nan 0.000 0.425 37 G N 0.235 109.254 108.800 0.364 0.000 2.706 37 G HA2 0.480 4.397 3.960 -0.073 0.000 0.297 37 G HA3 0.480 4.397 3.960 -0.073 0.000 0.297 37 G C -0.673 174.179 174.900 -0.080 0.000 1.403 37 G CA -0.320 44.870 45.100 0.151 0.000 0.954 37 G HN 1.009 nan 8.290 nan 0.000 0.500 38 N N -0.036 118.385 118.700 -0.465 0.000 2.291 38 N HA 0.275 4.972 4.740 -0.073 0.000 0.244 38 N C 1.245 176.508 175.510 -0.412 0.000 1.216 38 N CA 0.399 53.053 53.050 -0.661 0.000 0.879 38 N CB 0.771 38.416 38.487 -1.403 0.000 1.167 38 N HN 1.693 nan 8.380 nan 0.000 0.515 39 G N 0.490 109.092 108.800 -0.330 0.000 2.179 39 G HA2 -0.349 3.568 3.960 -0.073 0.000 0.260 39 G HA3 -0.349 3.568 3.960 -0.073 0.000 0.260 39 G C 0.742 175.509 174.900 -0.220 0.000 0.977 39 G CA 0.883 45.852 45.100 -0.218 0.000 0.641 39 G HN 0.508 nan 8.290 nan 0.000 0.533 40 K N -1.108 119.110 120.400 -0.303 0.000 2.585 40 K HA 0.232 4.508 4.320 -0.073 0.000 0.198 40 K C 0.799 177.269 176.600 -0.217 0.000 1.403 40 K CA 0.327 56.492 56.287 -0.204 0.000 1.021 40 K CB 0.778 33.181 32.500 -0.161 0.000 1.558 40 K HN 0.251 nan 8.250 nan 0.000 0.524 41 K N 0.379 120.607 120.400 -0.287 0.000 2.444 41 K HA 0.441 4.718 4.320 -0.073 0.000 0.252 41 K C -1.471 174.952 176.600 -0.295 0.000 0.993 41 K CA -0.808 55.385 56.287 -0.157 0.000 0.847 41 K CB 2.000 34.538 32.500 0.065 0.000 1.340 41 K HN -0.149 nan 8.250 nan 0.000 0.446 42 Y N 0.561 120.988 120.300 0.212 0.000 2.462 42 Y HA 0.506 5.012 4.550 -0.074 0.000 0.346 42 Y C -0.448 175.552 175.900 0.167 0.000 0.976 42 Y CA -1.012 57.234 58.100 0.243 0.000 1.044 42 Y CB 1.571 40.224 38.460 0.322 0.000 1.230 42 Y HN 0.154 nan 8.280 nan 0.000 0.455 43 L N 2.500 123.858 121.223 0.225 0.000 2.386 43 L HA 0.669 4.966 4.340 -0.073 0.000 0.271 43 L C -1.231 175.645 176.870 0.010 0.000 0.993 43 L CA -0.698 54.180 54.840 0.064 0.000 0.819 43 L CB 1.981 43.978 42.059 -0.104 0.000 1.294 43 L HN 0.632 nan 8.230 nan 0.000 0.414 44 C N 4.129 123.433 119.300 0.008 0.000 2.301 44 C HA 0.647 5.063 4.460 -0.073 0.000 0.323 44 C C 0.086 175.061 174.990 -0.026 0.000 1.265 44 C CA -0.618 58.384 59.018 -0.027 0.000 1.503 44 C CB 0.151 27.938 27.740 0.079 0.000 2.195 44 C HN 0.534 nan 8.230 nan 0.000 0.477 45 I N 2.610 123.141 120.570 -0.066 0.000 2.433 45 I HA 0.426 4.553 4.170 -0.073 0.000 0.292 45 I C -0.308 175.775 176.117 -0.056 0.000 1.001 45 I CA -0.290 60.984 61.300 -0.045 0.000 1.119 45 I CB 1.749 39.724 38.000 -0.043 0.000 1.289 45 I HN 0.498 nan 8.210 nan 0.000 0.438 46 E N 5.645 125.824 120.200 -0.035 0.000 2.133 46 E HA 0.461 4.767 4.350 -0.073 0.000 0.274 46 E C -1.526 175.058 176.600 -0.026 0.000 0.930 46 E CA -0.524 55.849 56.400 -0.045 0.000 0.770 46 E CB 1.557 31.230 29.700 -0.045 0.000 1.104 46 E HN 0.320 nan 8.360 nan 0.000 0.403 47 V N 5.944 125.850 119.914 -0.013 0.000 2.398 47 V HA 0.471 4.548 4.120 -0.073 0.000 0.286 47 V C -0.140 175.933 176.094 -0.035 0.000 1.026 47 V CA -0.789 61.528 62.300 0.028 0.000 0.868 47 V CB 1.357 33.241 31.823 0.102 0.000 0.982 47 V HN 0.553 nan 8.190 nan 0.000 0.443 48 K N 3.517 123.855 120.400 -0.103 0.000 2.328 48 K HA 0.832 5.109 4.320 -0.073 0.000 0.246 48 K C -1.184 175.248 176.600 -0.279 0.000 0.955 48 K CA -0.705 55.471 56.287 -0.185 0.000 0.817 48 K CB 2.734 35.088 32.500 -0.244 0.000 1.208 48 K HN 0.382 nan 8.250 nan 0.000 0.432 49 V N 0.265 120.014 119.914 -0.274 0.000 2.760 49 V HA 0.579 4.655 4.120 -0.073 0.000 0.309 49 V C -0.489 175.426 176.094 -0.298 0.000 1.077 49 V CA -0.750 61.347 62.300 -0.338 0.000 0.910 49 V CB 2.149 33.825 31.823 -0.245 0.000 1.008 49 V HN 0.895 nan 8.190 nan 0.000 0.424 50 T N 2.238 116.592 114.554 -0.332 0.000 2.932 50 T HA 0.386 4.693 4.350 -0.073 0.000 0.318 50 T C 0.216 174.822 174.700 -0.157 0.000 1.265 50 T CA -0.556 61.404 62.100 -0.234 0.000 1.036 50 T CB 1.997 70.715 68.868 -0.250 0.000 1.209 50 T HN 0.694 nan 8.240 nan 0.000 0.484 51 K N 1.331 121.668 120.400 -0.106 0.000 2.361 51 K HA 0.186 4.462 4.320 -0.073 0.000 0.196 51 K C 0.667 177.254 176.600 -0.023 0.000 1.039 51 K CA 0.364 56.615 56.287 -0.060 0.000 1.001 51 K CB 0.277 32.743 32.500 -0.056 0.000 0.795 51 K HN 0.383 nan 8.250 nan 0.000 0.495 52 K N 1.268 121.643 120.400 -0.041 0.000 2.155 52 K HA 0.001 4.277 4.320 -0.073 0.000 0.237 52 K C 0.328 176.983 176.600 0.092 0.000 1.040 52 K CA -0.010 56.261 56.287 -0.027 0.000 0.912 52 K CB 0.425 32.801 32.500 -0.206 0.000 1.137 52 K HN -0.006 nan 8.250 nan 0.000 0.498 53 D N -0.294 120.178 120.400 0.121 0.000 2.388 53 D HA -0.009 4.588 4.640 -0.073 0.000 0.221 53 D C -0.231 176.169 176.300 0.165 0.000 1.133 53 D CA -0.074 53.983 54.000 0.095 0.000 0.831 53 D CB -0.100 40.709 40.800 0.016 0.000 0.962 53 D HN 0.561 nan 8.370 nan 0.000 0.502 54 H N -2.104 117.030 119.070 0.107 0.000 3.068 54 H HA 0.598 5.111 4.556 -0.072 0.000 0.342 54 H C -2.039 173.302 175.328 0.022 0.000 1.284 54 H CA -1.220 54.861 56.048 0.054 0.000 1.181 54 H CB 0.753 30.432 29.762 -0.139 0.000 1.898 54 H HN 0.015 nan 8.280 nan 0.000 0.540 55 L N 1.848 123.037 121.223 -0.057 0.000 2.455 55 L HA 0.448 4.744 4.340 -0.073 0.000 0.264 55 L C -1.863 174.846 176.870 -0.269 0.000 0.968 55 L CA -0.558 54.167 54.840 -0.191 0.000 0.827 55 L CB 1.816 43.791 42.059 -0.139 0.000 1.317 55 L HN 0.585 nan 8.230 nan 0.000 0.407 56 Y N 3.954 124.197 120.300 -0.096 0.000 2.327 56 Y HA 0.572 5.078 4.550 -0.072 0.000 0.336 56 Y C -0.054 175.702 175.900 -0.240 0.000 1.035 56 Y CA -0.364 57.654 58.100 -0.137 0.000 1.165 56 Y CB 1.537 39.957 38.460 -0.067 0.000 1.181 56 Y HN 0.294 nan 8.280 nan 0.000 0.494 57 V N 3.921 123.662 119.914 -0.287 0.000 2.378 57 V HA 0.562 4.639 4.120 -0.073 0.000 0.288 57 V C 0.537 176.546 176.094 -0.142 0.000 1.016 57 V CA -0.998 61.093 62.300 -0.347 0.000 0.840 57 V CB 1.205 32.560 31.823 -0.780 0.000 0.994 57 V HN 0.960 nan 8.190 nan 0.000 0.431 58 G N 3.287 112.071 108.800 -0.025 0.000 2.572 58 G HA2 0.331 4.247 3.960 -0.073 0.000 0.261 58 G HA3 0.331 4.247 3.960 -0.073 0.000 0.261 58 G C 0.756 175.711 174.900 0.091 0.000 1.197 58 G CA -0.180 44.944 45.100 0.039 0.000 0.870 58 G HN 0.868 nan 8.290 nan 0.000 0.548 59 K N 0.050 120.509 120.400 0.098 0.000 2.062 59 K HA -0.048 4.229 4.320 -0.073 0.000 0.205 59 K C 2.211 178.855 176.600 0.074 0.000 1.051 59 K CA 0.771 57.120 56.287 0.104 0.000 0.941 59 K CB -0.085 32.468 32.500 0.089 0.000 0.719 59 K HN 0.416 nan 8.250 nan 0.000 0.440 60 R N 1.269 121.800 120.500 0.052 0.000 2.083 60 R HA -0.209 4.088 4.340 -0.073 0.000 0.237 60 R C 1.982 178.305 176.300 0.039 0.000 1.137 60 R CA 2.219 58.344 56.100 0.040 0.000 0.951 60 R CB -0.447 29.870 30.300 0.028 0.000 0.851 60 R HN 0.307 nan 8.270 nan 0.000 0.434 61 D N -0.093 120.327 120.400 0.033 0.000 2.123 61 D HA -0.188 4.409 4.640 -0.073 0.000 0.196 61 D C 1.756 178.078 176.300 0.036 0.000 0.992 61 D CA 1.480 55.494 54.000 0.023 0.000 0.833 61 D CB 0.046 40.850 40.800 0.007 0.000 0.954 61 D HN 0.189 nan 8.370 nan 0.000 0.455 62 M N -0.224 119.414 119.600 0.063 0.000 2.319 62 M HA 0.112 4.548 4.480 -0.073 0.000 0.265 62 M C 2.352 178.694 176.300 0.069 0.000 1.068 62 M CA 1.033 56.380 55.300 0.079 0.000 1.118 62 M CB -1.298 31.380 32.600 0.130 0.000 1.395 62 M HN 0.128 nan 8.290 nan 0.000 0.435 63 G N 0.028 108.867 108.800 0.064 0.000 2.422 63 G HA2 -0.234 3.683 3.960 -0.073 0.000 0.218 63 G HA3 -0.234 3.683 3.960 -0.073 0.000 0.218 63 G C 1.842 176.781 174.900 0.065 0.000 1.146 63 G CA 0.701 45.837 45.100 0.060 0.000 0.769 63 G HN 0.417 nan 8.290 nan 0.000 0.547 64 R N -0.346 120.190 120.500 0.059 0.000 2.075 64 R HA -0.002 4.295 4.340 -0.073 0.000 0.232 64 R C 2.467 178.824 176.300 0.096 0.000 1.126 64 R CA 1.357 57.498 56.100 0.068 0.000 0.963 64 R CB -0.378 29.946 30.300 0.039 0.000 0.858 64 R HN 0.357 nan 8.270 nan 0.000 0.435 65 L N 1.235 122.501 121.223 0.071 0.000 2.017 65 L HA -0.127 4.169 4.340 -0.073 0.000 0.208 65 L C 2.068 179.017 176.870 0.133 0.000 1.073 65 L CA 1.703 56.593 54.840 0.084 0.000 0.745 65 L CB -0.396 41.692 42.059 0.048 0.000 0.894 65 L HN 0.224 nan 8.230 nan 0.000 0.432 66 I N -0.407 120.223 120.570 0.100 0.000 2.208 66 I HA -0.269 3.857 4.170 -0.073 0.000 0.245 66 I C 2.514 178.691 176.117 0.100 0.000 1.097 66 I CA 1.520 62.876 61.300 0.092 0.000 1.363 66 I CB -0.372 37.668 38.000 0.067 0.000 1.051 66 I HN 0.377 nan 8.210 nan 0.000 0.413 67 E N 1.180 121.443 120.200 0.104 0.000 2.077 67 E HA -0.269 4.037 4.350 -0.073 0.000 0.193 67 E C 2.004 178.671 176.600 0.113 0.000 0.989 67 E CA 1.551 58.006 56.400 0.092 0.000 0.800 67 E CB -0.447 29.306 29.700 0.088 0.000 0.746 67 E HN 0.437 nan 8.360 nan 0.000 0.452 68 F N 0.369 120.343 119.950 0.039 0.000 2.146 68 F HA -0.075 4.409 4.527 -0.073 0.000 0.298 68 F C 2.210 178.063 175.800 0.087 0.000 1.096 68 F CA 1.594 59.625 58.000 0.053 0.000 1.275 68 F CB -0.325 38.688 39.000 0.023 0.000 1.008 68 F HN -0.032 nan 8.300 nan 0.000 0.480 69 S N 0.492 116.326 115.700 0.223 0.000 2.402 69 S HA -0.149 4.277 4.470 -0.073 0.000 0.229 69 S C 2.109 176.755 174.600 0.076 0.000 1.021 69 S CA 0.924 59.224 58.200 0.166 0.000 0.974 69 S CB -0.411 62.890 63.200 0.168 0.000 0.800 69 S HN 0.385 nan 8.310 nan 0.000 0.484 70 R N 1.312 121.838 120.500 0.043 0.000 2.073 70 R HA -0.011 4.286 4.340 -0.073 0.000 0.234 70 R C 2.401 178.678 176.300 -0.039 0.000 1.134 70 R CA 1.201 57.309 56.100 0.013 0.000 0.952 70 R CB -0.126 30.184 30.300 0.016 0.000 0.850 70 R HN 0.300 nan 8.270 nan 0.000 0.433 71 R N -0.737 119.709 120.500 -0.089 0.000 2.066 71 R HA -0.140 4.157 4.340 -0.073 0.000 0.232 71 R C 2.243 178.422 176.300 -0.201 0.000 1.131 71 R CA 1.740 57.751 56.100 -0.149 0.000 0.955 71 R CB -0.465 29.721 30.300 -0.190 0.000 0.851 71 R HN 0.213 nan 8.270 nan 0.000 0.432 72 F N 0.359 120.053 119.950 -0.426 0.000 2.134 72 F HA -0.036 4.452 4.527 -0.065 0.000 0.299 72 F C 1.165 176.814 175.800 -0.250 0.000 1.097 72 F CA 1.957 59.720 58.000 -0.396 0.000 1.264 72 F CB 0.102 38.807 39.000 -0.492 0.000 1.001 72 F HN 0.261 nan 8.300 nan 0.000 0.479 73 G N 0.033 108.843 108.800 0.016 0.000 2.309 73 G HA2 0.120 4.037 3.960 -0.073 0.000 0.183 73 G HA3 0.120 4.037 3.960 -0.073 0.000 0.183 73 G C 0.001 175.008 174.900 0.178 0.000 1.063 73 G CA -0.171 44.917 45.100 -0.020 0.000 0.768 73 G HN 0.894 nan 8.290 nan 0.000 0.490 74 G N -1.017 107.962 108.800 0.298 0.000 2.658 74 G HA2 0.719 4.635 3.960 -0.073 0.000 0.292 74 G HA3 0.719 4.635 3.960 -0.073 0.000 0.292 74 G C -0.272 174.747 174.900 0.198 0.000 1.320 74 G CA -1.146 44.149 45.100 0.325 0.000 0.933 74 G HN 0.610 nan 8.290 nan 0.000 0.476 75 I N 2.391 123.063 120.570 0.170 0.000 2.396 75 I HA 0.216 4.342 4.170 -0.073 0.000 0.289 75 I C -1.760 174.410 176.117 0.088 0.000 1.056 75 I CA -1.660 59.707 61.300 0.110 0.000 1.365 75 I CB 1.738 39.790 38.000 0.087 0.000 1.407 75 I HN 0.147 nan 8.210 nan 0.000 0.509 76 P HA 0.120 nan 4.420 nan 0.000 0.274 76 P C -0.714 176.619 177.300 0.056 0.000 1.291 76 P CA 0.038 63.182 63.100 0.074 0.000 0.815 76 P CB 0.833 32.578 31.700 0.077 0.000 0.897 77 V N 5.590 125.531 119.914 0.046 0.000 2.555 77 V HA 0.312 4.389 4.120 -0.073 0.000 0.302 77 V C 0.223 176.346 176.094 0.049 0.000 1.038 77 V CA -0.904 61.431 62.300 0.057 0.000 0.887 77 V CB 1.978 33.833 31.823 0.053 0.000 0.991 77 V HN 0.377 nan 8.190 nan 0.000 0.434 78 L N 4.692 125.940 121.223 0.042 0.000 2.287 78 L HA 0.869 5.166 4.340 -0.073 0.000 0.287 78 L C 0.134 176.980 176.870 -0.041 0.000 1.022 78 L CA -0.186 54.630 54.840 -0.041 0.000 0.814 78 L CB 1.037 43.024 42.059 -0.121 0.000 1.217 78 L HN 0.764 nan 8.230 nan 0.000 0.420 79 A N 5.521 128.320 122.820 -0.035 0.000 2.291 79 A HA 0.745 5.022 4.320 -0.073 0.000 0.311 79 A C -1.196 176.331 177.584 -0.095 0.000 1.224 79 A CA -0.518 51.479 52.037 -0.067 0.000 0.821 79 A CB 1.045 20.137 19.000 0.154 0.000 1.172 79 A HN 0.510 nan 8.150 nan 0.000 0.494 80 V N 3.203 122.975 119.914 -0.236 0.000 2.409 80 V HA 0.379 4.455 4.120 -0.073 0.000 0.291 80 V C 0.156 175.896 176.094 -0.590 0.000 1.020 80 V CA -0.667 61.388 62.300 -0.409 0.000 0.848 80 V CB 1.669 33.209 31.823 -0.473 0.000 0.990 80 V HN 0.868 nan 8.190 nan 0.000 0.430 81 K N 4.821 124.652 120.400 -0.948 0.000 2.292 81 K HA 0.461 4.737 4.320 -0.073 0.000 0.270 81 K C -1.300 174.820 176.600 -0.800 0.000 1.062 81 K CA -0.443 55.068 56.287 -1.292 0.000 0.916 81 K CB 0.426 31.874 32.500 -1.752 0.000 1.166 81 K HN 0.495 nan 8.250 nan 0.000 0.458 82 F N 5.539 125.247 119.950 -0.404 0.000 2.404 82 F HA 0.219 4.703 4.527 -0.072 0.000 0.359 82 F C 0.463 176.120 175.800 -0.239 0.000 1.134 82 F CA -0.664 57.190 58.000 -0.244 0.000 1.160 82 F CB 0.568 39.476 39.000 -0.153 0.000 1.186 82 F HN 0.269 nan 8.300 nan 0.000 0.526 83 L N 5.012 126.178 121.223 -0.094 0.000 2.578 83 L HA -0.060 4.236 4.340 -0.073 0.000 0.279 83 L C 0.873 177.725 176.870 -0.029 0.000 1.227 83 L CA 0.585 55.371 54.840 -0.090 0.000 0.900 83 L CB -0.181 41.824 42.059 -0.091 0.000 1.144 83 L HN 0.828 nan 8.230 nan 0.000 0.496 84 N N 0.211 118.892 118.700 -0.031 0.000 2.948 84 N HA -0.207 4.489 4.740 -0.073 0.000 0.239 84 N C 0.323 175.832 175.510 -0.002 0.000 0.954 84 N CA 0.549 53.593 53.050 -0.011 0.000 0.941 84 N CB -0.563 37.918 38.487 -0.010 0.000 1.101 84 N HN 0.551 nan 8.380 nan 0.000 0.579 85 V N -2.254 117.663 119.914 0.005 0.000 3.261 85 V HA 0.711 4.787 4.120 -0.073 0.000 0.212 85 V C 0.681 176.796 176.094 0.034 0.000 1.381 85 V CA 1.803 64.109 62.300 0.009 0.000 1.322 85 V CB 1.348 33.159 31.823 -0.019 0.000 1.188 85 V HN 0.503 nan 8.190 nan 0.000 0.520 86 G N -1.108 107.717 108.800 0.040 0.000 2.359 86 G HA2 0.172 4.089 3.960 -0.073 0.000 0.293 86 G HA3 0.172 4.089 3.960 -0.073 0.000 0.293 86 G C -2.153 172.781 174.900 0.056 0.000 1.300 86 G CA -0.398 44.745 45.100 0.072 0.000 0.888 86 G HN 0.411 nan 8.290 nan 0.000 0.541 87 W N 0.497 121.853 121.300 0.094 0.000 2.449 87 W HA 0.827 5.510 4.660 0.039 0.000 0.331 87 W C 0.476 176.979 176.519 -0.027 0.000 1.119 87 W CA -0.439 56.881 57.345 -0.041 0.000 1.240 87 W CB 1.539 30.960 29.460 -0.065 0.000 1.251 87 W HN 0.301 nan 8.180 nan 0.000 0.576 88 R N 2.377 122.923 120.500 0.077 0.000 2.673 88 R HA 0.541 4.837 4.340 -0.073 0.000 0.281 88 R C -1.586 174.679 176.300 -0.058 0.000 0.991 88 R CA -1.361 54.867 56.100 0.213 0.000 0.896 88 R CB 1.442 32.011 30.300 0.448 0.000 1.201 88 R HN 0.433 nan 8.270 nan 0.000 0.457 89 F N 1.632 121.808 119.950 0.376 0.000 2.577 89 F HA 0.676 5.144 4.527 -0.099 0.000 0.318 89 F C 0.162 176.120 175.800 0.263 0.000 1.065 89 F CA -1.001 57.147 58.000 0.247 0.000 0.929 89 F CB 2.258 41.321 39.000 0.104 0.000 1.237 89 F HN 0.256 nan 8.300 nan 0.000 0.468 90 I N 1.275 122.047 120.570 0.337 0.000 2.680 90 I HA 0.220 4.346 4.170 -0.073 0.000 0.291 90 I C -1.322 174.878 176.117 0.138 0.000 1.244 90 I CA -0.444 61.004 61.300 0.245 0.000 1.042 90 I CB 1.939 40.118 38.000 0.299 0.000 1.277 90 I HN 0.746 nan 8.210 nan 0.000 0.423 91 E N 6.699 126.961 120.200 0.104 0.000 2.223 91 E HA 0.226 4.533 4.350 -0.073 0.000 0.282 91 E C -1.269 175.354 176.600 0.039 0.000 1.046 91 E CA -0.338 56.102 56.400 0.066 0.000 0.857 91 E CB 1.564 31.297 29.700 0.055 0.000 1.055 91 E HN 0.478 nan 8.360 nan 0.000 0.409 92 V N 4.816 124.749 119.914 0.033 0.000 2.583 92 V HA 0.192 4.268 4.120 -0.073 0.000 0.287 92 V C -0.247 175.853 176.094 0.009 0.000 1.051 92 V CA -0.041 62.263 62.300 0.007 0.000 1.010 92 V CB 1.350 33.192 31.823 0.031 0.000 0.988 92 V HN 0.813 nan 8.190 nan 0.000 0.478 93 S N 5.932 121.623 115.700 -0.016 0.000 2.578 93 S HA 0.535 4.961 4.470 -0.073 0.000 0.283 93 S C -1.981 172.624 174.600 0.008 0.000 1.195 93 S CA -1.334 56.864 58.200 -0.003 0.000 1.050 93 S CB 1.378 64.568 63.200 -0.016 0.000 1.012 93 S HN 0.615 nan 8.310 nan 0.000 0.511 94 P HA -0.145 nan 4.420 nan 0.000 0.217 94 P C 0.379 177.691 177.300 0.020 0.000 1.148 94 P CA 1.221 64.335 63.100 0.024 0.000 0.828 94 P CB -0.103 31.611 31.700 0.023 0.000 0.783 95 K N -0.347 120.059 120.400 0.011 0.000 3.233 95 K HA 0.155 4.432 4.320 -0.073 0.000 0.283 95 K C 0.059 176.661 176.600 0.005 0.000 1.209 95 K CA -0.406 55.886 56.287 0.010 0.000 1.197 95 K CB -0.857 31.645 32.500 0.004 0.000 1.431 95 K HN 0.061 nan 8.250 nan 0.000 0.326 96 I N 1.145 121.725 120.570 0.017 0.000 2.581 96 I HA 0.165 4.291 4.170 -0.073 0.000 0.288 96 I C -0.261 175.894 176.117 0.063 0.000 1.047 96 I CA -0.126 61.190 61.300 0.026 0.000 1.374 96 I CB 0.976 39.008 38.000 0.053 0.000 1.423 96 I HN 0.547 nan 8.210 nan 0.000 0.549 97 E N 4.704 124.965 120.200 0.101 0.000 2.456 97 E HA 0.362 4.668 4.350 -0.073 0.000 0.278 97 E C -1.311 175.452 176.600 0.271 0.000 1.034 97 E CA -0.963 55.521 56.400 0.140 0.000 0.846 97 E CB 1.339 31.099 29.700 0.101 0.000 1.460 97 E HN 0.562 nan 8.360 nan 0.000 0.463 98 K N 1.310 121.849 120.400 0.232 0.000 2.401 98 K HA 0.331 4.608 4.320 -0.073 0.000 0.278 98 K C -0.627 176.210 176.600 0.394 0.000 1.018 98 K CA -0.025 56.422 56.287 0.267 0.000 0.981 98 K CB 0.092 32.682 32.500 0.151 0.000 0.933 98 K HN 0.352 nan 8.250 nan 0.000 0.477 99 F N -1.441 118.593 119.950 0.140 0.000 2.711 99 F HA 0.524 5.005 4.527 -0.076 0.000 0.313 99 F C -1.711 174.196 175.800 0.179 0.000 1.141 99 F CA -1.536 56.555 58.000 0.151 0.000 0.941 99 F CB 0.762 39.843 39.000 0.136 0.000 1.349 99 F HN 0.130 nan 8.300 nan 0.000 0.464 100 V N 2.183 122.174 119.914 0.129 0.000 2.435 100 V HA 0.432 4.508 4.120 -0.073 0.000 0.290 100 V C -1.156 175.013 176.094 0.125 0.000 1.030 100 V CA -0.509 61.751 62.300 -0.067 0.000 0.881 100 V CB 1.408 33.162 31.823 -0.114 0.000 0.983 100 V HN 0.698 nan 8.190 nan 0.000 0.445 101 F N 4.245 124.130 119.950 -0.107 0.000 2.427 101 F HA 0.679 5.162 4.527 -0.074 0.000 0.346 101 F C 0.574 176.506 175.800 0.220 0.000 1.120 101 F CA -0.175 57.896 58.000 0.119 0.000 1.033 101 F CB 1.684 40.739 39.000 0.092 0.000 1.126 101 F HN 0.661 nan 8.300 nan 0.000 0.462 102 T N 2.728 117.154 114.554 -0.213 0.000 2.926 102 T HA 0.457 4.764 4.350 -0.073 0.000 0.289 102 T C -2.365 171.849 174.700 -0.811 0.000 1.054 102 T CA -2.212 59.668 62.100 -0.367 0.000 1.015 102 T CB 1.868 70.562 68.868 -0.291 0.000 1.167 102 T HN 0.355 nan 8.240 nan 0.000 0.526 103 P HA 0.016 nan 4.420 nan 0.000 0.242 103 P C 0.716 177.750 177.300 -0.442 0.000 1.198 103 P CA 0.487 62.985 63.100 -1.003 0.000 0.756 103 P CB -0.292 30.850 31.700 -0.930 0.000 0.911 104 S N -3.864 111.591 115.700 -0.408 0.000 2.900 104 S HA 0.223 4.649 4.470 -0.073 0.000 0.253 104 S C 1.441 175.892 174.600 -0.249 0.000 1.029 104 S CA -0.240 57.812 58.200 -0.247 0.000 1.096 104 S CB -0.290 62.798 63.200 -0.186 0.000 1.067 104 S HN -0.100 nan 8.310 nan 0.000 0.610 105 S N 1.400 116.830 115.700 -0.449 0.000 2.377 105 S HA 0.291 4.717 4.470 -0.073 0.000 0.223 105 S C 1.431 175.936 174.600 -0.158 0.000 1.030 105 S CA 1.002 58.951 58.200 -0.418 0.000 0.970 105 S CB -0.308 62.388 63.200 -0.839 0.000 0.830 105 S HN 0.775 nan 8.310 nan 0.000 0.473 106 G N 0.908 109.660 108.800 -0.081 0.000 3.392 106 G HA2 0.612 4.529 3.960 -0.073 0.000 0.188 106 G HA3 0.612 4.529 3.960 -0.073 0.000 0.188 106 G C -0.346 174.661 174.900 0.178 0.000 1.485 106 G CA 0.222 45.465 45.100 0.240 0.000 0.943 106 G HN 0.517 nan 8.290 nan 0.000 0.627 107 V N -2.266 117.809 119.914 0.268 0.000 3.182 107 V HA 0.778 4.855 4.120 -0.073 0.000 0.308 107 V C 0.162 176.457 176.094 0.336 0.000 1.240 107 V CA -0.176 62.257 62.300 0.223 0.000 1.063 107 V CB 1.103 33.022 31.823 0.160 0.000 1.076 107 V HN 1.198 nan 8.190 nan 0.000 0.446 108 S N 0.722 116.573 115.700 0.252 0.000 2.600 108 S HA 0.315 4.741 4.470 -0.073 0.000 0.265 108 S C 0.872 175.582 174.600 0.183 0.000 1.325 108 S CA 0.255 58.630 58.200 0.293 0.000 1.002 108 S CB 0.979 64.283 63.200 0.173 0.000 0.921 108 S HN 1.317 nan 8.310 nan 0.000 0.554 109 L N 0.971 122.218 121.223 0.041 0.000 2.083 109 L HA 0.001 4.297 4.340 -0.073 0.000 0.209 109 L C 2.258 178.928 176.870 -0.333 0.000 1.083 109 L CA 1.970 56.475 54.840 -0.557 0.000 0.752 109 L CB -1.311 40.322 42.059 -0.711 0.000 0.899 109 L HN 0.823 nan 8.230 nan 0.000 0.433 110 E N -0.959 119.166 120.200 -0.124 0.000 2.077 110 E HA -0.193 4.114 4.350 -0.073 0.000 0.193 110 E C 2.298 178.894 176.600 -0.006 0.000 0.989 110 E CA 1.536 57.926 56.400 -0.017 0.000 0.800 110 E CB -0.723 29.023 29.700 0.078 0.000 0.746 110 E HN 0.410 nan 8.360 nan 0.000 0.452 111 V N 0.273 120.192 119.914 0.008 0.000 2.548 111 V HA -0.114 3.962 4.120 -0.073 0.000 0.249 111 V C 1.951 178.047 176.094 0.003 0.000 1.055 111 V CA 1.147 63.461 62.300 0.023 0.000 1.065 111 V CB -0.165 31.688 31.823 0.050 0.000 0.681 111 V HN 0.287 nan 8.190 nan 0.000 0.462 112 L N 0.252 121.454 121.223 -0.036 0.000 2.012 112 L HA -0.100 4.197 4.340 -0.073 0.000 0.210 112 L C 2.149 178.976 176.870 -0.072 0.000 1.073 112 L CA 2.330 57.134 54.840 -0.061 0.000 0.748 112 L CB -0.508 41.449 42.059 -0.170 0.000 0.891 112 L HN 0.347 nan 8.230 nan 0.000 0.431 113 L N -0.902 120.258 121.223 -0.105 0.000 2.478 113 L HA 0.151 4.447 4.340 -0.073 0.000 0.223 113 L C 1.745 178.632 176.870 0.028 0.000 1.140 113 L CA 0.686 55.505 54.840 -0.034 0.000 0.842 113 L CB -0.656 41.387 42.059 -0.027 0.000 0.953 113 L HN 0.615 nan 8.230 nan 0.000 0.452 114 G N -0.535 108.277 108.800 0.020 0.000 2.195 114 G HA2 -0.250 3.667 3.960 -0.073 0.000 0.224 114 G HA3 -0.250 3.667 3.960 -0.073 0.000 0.224 114 G C 0.820 175.742 174.900 0.037 0.000 0.990 114 G CA 0.101 45.220 45.100 0.030 0.000 0.639 114 G HN 0.123 nan 8.290 nan 0.000 0.514 115 I N 0.567 121.168 120.570 0.052 0.000 2.454 115 I HA 0.027 4.154 4.170 -0.073 0.000 0.254 115 I C 1.382 177.526 176.117 0.046 0.000 1.156 115 I CA 2.070 63.407 61.300 0.061 0.000 1.433 115 I CB -1.175 36.889 38.000 0.107 0.000 1.082 115 I HN 0.639 nan 8.210 nan 0.000 0.432 116 Q N 0.000 119.825 119.800 0.041 0.000 2.315 116 Q HA 0.000 4.296 4.340 -0.073 0.000 0.214 116 Q CA 0.000 55.825 55.803 0.037 0.000 1.022 116 Q CB 0.000 28.756 28.738 0.030 0.000 1.108 116 Q HN 0.000 nan 8.270 nan 0.000 0.481