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 3gtz_1_B DATA FIRST_RESID 0 DATA SEQUENCE SLSIVRIDAE DRWSDVVIYN NTLWYTGVPE NLDADAFEQT ANTLAQIDAV DATA SEQUENCE LEKQGSSKSR ILDATIFLSD KADFAAMNKA WDAWVVAGHA PVRCTVQAGL DATA SEQUENCE MNPKYKVEIK IVAAV 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 S HA 0.000 nan 4.470 nan 0.000 0.327 0 S C 0.000 174.542 174.600 -0.096 0.000 1.055 0 S CA 0.000 58.176 58.200 -0.040 0.000 1.107 0 S CB 0.000 63.209 63.200 0.015 0.000 0.593 1 L N 2.278 123.471 121.223 -0.050 0.000 2.675 1 L HA 0.375 4.715 4.340 0.001 0.000 0.239 1 L C 1.570 178.592 176.870 0.254 0.000 1.151 1 L CA 1.296 56.164 54.840 0.047 0.000 0.905 1 L CB -1.097 41.008 42.059 0.077 0.000 1.057 1 L HN 0.933 nan 8.230 nan 0.000 0.435 2 S N -0.192 115.616 115.700 0.179 0.000 2.554 2 S HA 0.627 5.097 4.470 0.001 0.000 0.278 2 S C 0.186 174.943 174.600 0.262 0.000 1.242 2 S CA -0.506 57.804 58.200 0.183 0.000 1.051 2 S CB 0.533 63.795 63.200 0.103 0.000 0.986 2 S HN 0.083 nan 8.310 nan 0.000 0.502 3 I N 3.189 123.885 120.570 0.211 0.000 2.342 3 I HA 0.292 4.463 4.170 0.001 0.000 0.291 3 I C -0.638 175.557 176.117 0.130 0.000 1.010 3 I CA -0.728 60.685 61.300 0.189 0.000 1.308 3 I CB 1.481 39.502 38.000 0.035 0.000 1.400 3 I HN 0.263 nan 8.210 nan 0.000 0.488 4 V N 7.538 127.542 119.914 0.149 0.000 2.417 4 V HA 0.446 4.566 4.120 0.001 0.000 0.291 4 V C 0.037 176.201 176.094 0.117 0.000 1.024 4 V CA -0.691 61.676 62.300 0.112 0.000 0.861 4 V CB 1.615 33.502 31.823 0.106 0.000 0.985 4 V HN 0.676 nan 8.190 nan 0.000 0.436 5 R N 5.053 125.607 120.500 0.090 0.000 2.445 5 R HA 0.637 4.977 4.340 0.001 0.000 0.308 5 R C -1.266 175.090 176.300 0.094 0.000 0.961 5 R CA -0.801 55.358 56.100 0.097 0.000 0.862 5 R CB 1.938 32.280 30.300 0.070 0.000 1.144 5 R HN 0.451 nan 8.270 nan 0.000 0.447 6 I N 1.429 122.069 120.570 0.118 0.000 2.392 6 I HA 0.159 4.329 4.170 0.001 0.000 0.295 6 I C 0.742 176.943 176.117 0.141 0.000 0.985 6 I CA -0.121 61.246 61.300 0.112 0.000 1.221 6 I CB 0.695 38.760 38.000 0.108 0.000 1.366 6 I HN 0.957 nan 8.210 nan 0.000 0.467 7 D N 3.596 124.068 120.400 0.120 0.000 2.803 7 D HA 0.008 4.649 4.640 0.001 0.000 0.233 7 D C 0.436 176.813 176.300 0.127 0.000 1.182 7 D CA 0.774 54.859 54.000 0.141 0.000 0.726 7 D CB -1.273 39.657 40.800 0.216 0.000 0.987 7 D HN 0.991 nan 8.370 nan 0.000 0.412 8 A N 1.239 124.085 122.820 0.044 0.000 2.415 8 A HA 0.552 4.873 4.320 0.001 0.000 0.309 8 A C 0.688 178.188 177.584 -0.141 0.000 1.356 8 A CA -0.140 51.888 52.037 -0.016 0.000 0.998 8 A CB 0.492 19.489 19.000 -0.005 0.000 1.145 8 A HN 0.585 nan 8.150 nan 0.000 0.545 9 E N 1.161 121.166 120.200 -0.326 0.000 2.961 9 E HA 0.151 4.501 4.350 0.001 0.000 0.254 9 E C -0.079 176.259 176.600 -0.437 0.000 1.192 9 E CA -0.670 55.413 56.400 -0.528 0.000 1.069 9 E CB 0.391 29.393 29.700 -1.164 0.000 1.338 9 E HN 0.569 nan 8.360 nan 0.000 0.596 10 D N 0.104 120.233 120.400 -0.451 0.000 2.194 10 D HA -0.032 4.608 4.640 0.001 0.000 0.204 10 D C 1.471 177.607 176.300 -0.274 0.000 0.964 10 D CA 1.063 54.892 54.000 -0.286 0.000 0.846 10 D CB 0.239 40.910 40.800 -0.215 0.000 0.962 10 D HN 0.197 nan 8.370 nan 0.000 0.490 11 R N -1.245 118.995 120.500 -0.434 0.000 2.419 11 R HA 0.170 4.510 4.340 0.001 0.000 0.235 11 R C 0.112 176.361 176.300 -0.085 0.000 0.899 11 R CA -0.040 55.927 56.100 -0.222 0.000 1.048 11 R CB 1.182 31.440 30.300 -0.071 0.000 1.182 11 R HN 0.146 nan 8.270 nan 0.000 0.544 12 W N -1.745 119.554 121.300 -0.001 0.000 3.066 12 W HA 0.575 5.236 4.660 0.001 0.000 0.330 12 W C -1.290 175.237 176.519 0.013 0.000 1.253 12 W CA -0.942 56.404 57.345 0.001 0.000 1.187 12 W CB 0.604 30.065 29.460 0.002 0.000 1.434 12 W HN -0.375 nan 8.180 nan 0.000 0.572 13 S N 0.519 116.455 115.700 0.393 0.000 2.532 13 S HA 0.149 4.619 4.470 0.001 0.000 0.301 13 S C 0.132 174.972 174.600 0.401 0.000 1.083 13 S CA -0.329 58.075 58.200 0.340 0.000 1.025 13 S CB 2.449 65.758 63.200 0.182 0.000 1.056 13 S HN 0.502 nan 8.310 nan 0.000 0.494 14 D N 1.037 121.668 120.400 0.385 0.000 2.162 14 D HA 0.063 4.703 4.640 0.001 0.000 0.205 14 D C -0.003 176.520 176.300 0.371 0.000 0.964 14 D CA 0.920 55.112 54.000 0.321 0.000 0.847 14 D CB 0.360 41.354 40.800 0.323 0.000 0.988 14 D HN 0.295 nan 8.370 nan 0.000 0.480 15 V N 0.394 120.495 119.914 0.311 0.000 2.841 15 V HA 0.537 4.657 4.120 0.001 0.000 0.310 15 V C -0.655 175.588 176.094 0.249 0.000 1.090 15 V CA -0.982 61.501 62.300 0.304 0.000 0.930 15 V CB 2.380 34.327 31.823 0.206 0.000 1.014 15 V HN -0.207 nan 8.190 nan 0.000 0.425 16 V N 4.894 124.988 119.914 0.299 0.000 2.638 16 V HA 0.599 4.720 4.120 0.001 0.000 0.306 16 V C -0.764 175.572 176.094 0.402 0.000 1.052 16 V CA -0.339 62.134 62.300 0.289 0.000 0.885 16 V CB 2.070 34.031 31.823 0.229 0.000 0.999 16 V HN 0.740 nan 8.190 nan 0.000 0.424 17 I N 5.131 125.900 120.570 0.332 0.000 2.499 17 I HA 0.592 4.763 4.170 0.001 0.000 0.288 17 I C -1.500 174.855 176.117 0.395 0.000 1.048 17 I CA -0.720 60.777 61.300 0.330 0.000 1.062 17 I CB 1.973 40.086 38.000 0.188 0.000 1.238 17 I HN 0.693 nan 8.210 nan 0.000 0.426 18 Y N 6.533 127.011 120.300 0.297 0.000 2.474 18 Y HA 0.278 4.828 4.550 0.001 0.000 0.326 18 Y C 0.136 176.175 175.900 0.231 0.000 1.160 18 Y CA -1.088 57.158 58.100 0.245 0.000 1.056 18 Y CB 1.240 39.853 38.460 0.255 0.000 1.330 18 Y HN 0.685 nan 8.280 nan 0.000 0.447 19 N N 3.860 122.245 118.700 -0.524 0.000 2.727 19 N HA -0.289 4.452 4.740 0.001 0.000 0.249 19 N C -0.616 174.801 175.510 -0.155 0.000 1.048 19 N CA 1.721 54.491 53.050 -0.467 0.000 0.714 19 N CB -1.498 36.604 38.487 -0.642 0.000 0.959 19 N HN 0.903 nan 8.380 nan 0.000 0.544 20 N N -2.112 116.536 118.700 -0.086 0.000 2.725 20 N HA -0.202 4.538 4.740 0.001 0.000 0.249 20 N C -1.251 174.223 175.510 -0.061 0.000 1.103 20 N CA 1.623 54.643 53.050 -0.050 0.000 0.707 20 N CB -0.945 37.510 38.487 -0.054 0.000 1.043 20 N HN 0.555 nan 8.380 nan 0.000 0.553 21 T N 0.146 114.668 114.554 -0.053 0.000 2.933 21 T HA 0.607 4.957 4.350 0.001 0.000 0.305 21 T C -0.770 173.815 174.700 -0.192 0.000 1.092 21 T CA -0.658 61.318 62.100 -0.207 0.000 1.008 21 T CB 2.450 71.108 68.868 -0.349 0.000 1.102 21 T HN 0.217 nan 8.240 nan 0.000 0.469 22 L N 2.294 123.333 121.223 -0.308 0.000 2.362 22 L HA 0.711 5.052 4.340 0.001 0.000 0.275 22 L C -1.395 175.350 176.870 -0.208 0.000 0.998 22 L CA -0.567 54.225 54.840 -0.080 0.000 0.820 22 L CB 1.246 43.292 42.059 -0.021 0.000 1.270 22 L HN 0.620 nan 8.230 nan 0.000 0.415 23 W N 4.625 126.010 121.300 0.143 0.000 2.627 23 W HA 0.438 5.099 4.660 0.001 0.000 0.339 23 W C -1.221 175.439 176.519 0.234 0.000 1.058 23 W CA -0.627 56.814 57.345 0.159 0.000 1.223 23 W CB 1.869 31.405 29.460 0.127 0.000 1.389 23 W HN 0.468 nan 8.180 nan 0.000 0.541 24 Y N 0.621 121.068 120.300 0.244 0.000 2.465 24 Y HA 0.255 4.806 4.550 0.001 0.000 0.323 24 Y C -0.987 174.982 175.900 0.116 0.000 1.191 24 Y CA -0.502 57.689 58.100 0.152 0.000 1.082 24 Y CB 1.167 39.685 38.460 0.096 0.000 1.334 24 Y HN 0.183 nan 8.280 nan 0.000 0.449 25 T N 4.556 118.791 114.554 -0.531 0.000 2.767 25 T HA 0.640 4.990 4.350 0.001 0.000 0.284 25 T C 0.081 174.141 174.700 -1.067 0.000 0.973 25 T CA -0.183 61.584 62.100 -0.555 0.000 0.996 25 T CB 1.213 69.893 68.868 -0.313 0.000 0.927 25 T HN 0.917 nan 8.240 nan 0.000 0.456 26 G N 1.498 109.935 108.800 -0.605 0.000 2.367 26 G HA2 0.618 4.578 3.960 0.001 0.000 0.314 26 G HA3 0.618 4.578 3.960 0.001 0.000 0.314 26 G C -0.378 174.346 174.900 -0.294 0.000 1.130 26 G CA -0.674 44.210 45.100 -0.359 0.000 0.864 26 G HN 0.843 nan 8.290 nan 0.000 0.486 27 V N -0.122 119.623 119.914 -0.282 0.000 2.823 27 V HA 0.838 4.959 4.120 0.001 0.000 0.312 27 V C -2.576 173.352 176.094 -0.277 0.000 1.072 27 V CA -2.788 59.278 62.300 -0.391 0.000 0.937 27 V CB 2.408 33.911 31.823 -0.533 0.000 1.013 27 V HN 0.622 nan 8.190 nan 0.000 0.430 28 P HA 0.376 nan 4.420 nan 0.000 0.275 28 P C -0.159 177.099 177.300 -0.072 0.000 1.228 28 P CA 0.037 63.049 63.100 -0.146 0.000 0.786 28 P CB 1.504 33.133 31.700 -0.118 0.000 0.927 29 E N 0.752 120.933 120.200 -0.032 0.000 2.400 29 E HA -0.032 4.318 4.350 0.001 0.000 0.195 29 E C 0.382 176.994 176.600 0.020 0.000 1.012 29 E CA 0.233 56.635 56.400 0.004 0.000 0.875 29 E CB -0.061 29.640 29.700 0.003 0.000 0.859 29 E HN 0.509 nan 8.360 nan 0.000 0.498 30 N N 1.662 120.369 118.700 0.012 0.000 3.188 30 N HA 0.024 4.765 4.740 0.001 0.000 0.279 30 N C 0.477 176.008 175.510 0.035 0.000 1.213 30 N CA 0.061 53.123 53.050 0.021 0.000 1.138 30 N CB 0.170 38.664 38.487 0.013 0.000 1.417 30 N HN 0.127 nan 8.380 nan 0.000 0.526 31 L N -0.703 120.550 121.223 0.049 0.000 2.362 31 L HA -0.021 4.320 4.340 0.001 0.000 0.219 31 L C 0.853 177.751 176.870 0.047 0.000 1.134 31 L CA 0.860 55.742 54.840 0.070 0.000 0.807 31 L CB -0.063 42.040 42.059 0.075 0.000 0.927 31 L HN 0.246 nan 8.230 nan 0.000 0.447 32 D N 0.088 120.508 120.400 0.034 0.000 2.349 32 D HA 0.175 4.815 4.640 0.001 0.000 0.214 32 D C 1.020 177.338 176.300 0.030 0.000 1.063 32 D CA 0.216 54.232 54.000 0.027 0.000 0.847 32 D CB 0.503 41.315 40.800 0.020 0.000 0.933 32 D HN 0.231 nan 8.370 nan 0.000 0.513 33 A N 1.454 124.295 122.820 0.035 0.000 2.280 33 A HA 0.291 4.612 4.320 0.001 0.000 0.268 33 A C 0.362 177.975 177.584 0.048 0.000 1.111 33 A CA -0.499 51.563 52.037 0.042 0.000 0.814 33 A CB 0.462 19.489 19.000 0.044 0.000 1.093 33 A HN 0.049 nan 8.150 nan 0.000 0.498 34 D N -0.961 119.477 120.400 0.064 0.000 2.423 34 D HA 0.449 5.090 4.640 0.001 0.000 0.255 34 D C 1.113 177.461 176.300 0.080 0.000 1.174 34 D CA 0.127 54.169 54.000 0.070 0.000 1.008 34 D CB 0.682 41.529 40.800 0.079 0.000 1.101 34 D HN 0.490 nan 8.370 nan 0.000 0.516 35 A N 0.625 123.489 122.820 0.073 0.000 1.869 35 A HA -0.247 4.073 4.320 0.001 0.000 0.218 35 A C 2.037 179.670 177.584 0.082 0.000 1.203 35 A CA 2.121 54.193 52.037 0.058 0.000 0.638 35 A CB -1.433 17.595 19.000 0.047 0.000 0.831 35 A HN 0.654 nan 8.150 nan 0.000 0.450 36 F N 0.475 120.431 119.950 0.011 0.000 2.115 36 F HA -0.237 4.291 4.527 0.001 0.000 0.300 36 F C 2.154 177.963 175.800 0.014 0.000 1.092 36 F CA 2.515 60.528 58.000 0.022 0.000 1.245 36 F CB -0.113 38.905 39.000 0.030 0.000 0.995 36 F HN 0.340 nan 8.300 nan 0.000 0.481 37 E N -0.304 119.967 120.200 0.117 0.000 2.250 37 E HA -0.090 4.261 4.350 0.001 0.000 0.192 37 E C 2.161 178.726 176.600 -0.058 0.000 0.986 37 E CA 0.697 57.114 56.400 0.029 0.000 0.849 37 E CB -0.140 29.648 29.700 0.146 0.000 0.797 37 E HN 0.532 nan 8.360 nan 0.000 0.482 38 Q N -0.627 119.150 119.800 -0.037 0.000 2.119 38 Q HA -0.106 4.234 4.340 0.001 0.000 0.201 38 Q C 1.851 177.781 176.000 -0.118 0.000 0.972 38 Q CA 1.751 57.518 55.803 -0.060 0.000 0.847 38 Q CB 0.057 28.778 28.738 -0.029 0.000 0.903 38 Q HN 0.278 nan 8.270 nan 0.000 0.433 39 T N 0.892 115.358 114.554 -0.147 0.000 2.643 39 T HA -0.187 4.164 4.350 0.001 0.000 0.264 39 T C 1.919 176.459 174.700 -0.266 0.000 1.045 39 T CA 1.364 63.349 62.100 -0.191 0.000 1.155 39 T CB -0.438 68.323 68.868 -0.178 0.000 0.863 39 T HN 0.401 nan 8.240 nan 0.000 0.420 40 A N 2.422 125.033 122.820 -0.347 0.000 1.917 40 A HA -0.238 4.082 4.320 0.001 0.000 0.219 40 A C 2.270 179.723 177.584 -0.219 0.000 1.182 40 A CA 2.012 53.853 52.037 -0.327 0.000 0.633 40 A CB -0.958 17.823 19.000 -0.365 0.000 0.819 40 A HN 0.567 nan 8.150 nan 0.000 0.448 41 N N -0.503 118.100 118.700 -0.161 0.000 2.084 41 N HA -0.154 4.587 4.740 0.001 0.000 0.190 41 N C 1.672 177.111 175.510 -0.119 0.000 1.030 41 N CA 2.215 55.201 53.050 -0.106 0.000 0.849 41 N CB -0.393 38.051 38.487 -0.071 0.000 1.012 41 N HN 0.442 nan 8.380 nan 0.000 0.423 42 T N 2.185 116.649 114.554 -0.149 0.000 2.720 42 T HA -0.082 4.269 4.350 0.001 0.000 0.268 42 T C 2.101 176.689 174.700 -0.187 0.000 1.037 42 T CA 1.049 63.063 62.100 -0.143 0.000 1.144 42 T CB -0.255 68.518 68.868 -0.159 0.000 0.864 42 T HN 0.205 nan 8.240 nan 0.000 0.444 43 L N 0.650 121.665 121.223 -0.348 0.000 2.083 43 L HA -0.083 4.257 4.340 0.001 0.000 0.209 43 L C 3.048 179.725 176.870 -0.322 0.000 1.083 43 L CA 1.161 55.622 54.840 -0.633 0.000 0.752 43 L CB -0.692 40.636 42.059 -1.219 0.000 0.899 43 L HN 0.258 nan 8.230 nan 0.000 0.433 44 A N -0.436 122.282 122.820 -0.169 0.000 1.873 44 A HA -0.226 4.095 4.320 0.001 0.000 0.215 44 A C 2.225 179.799 177.584 -0.018 0.000 1.186 44 A CA 1.332 53.349 52.037 -0.032 0.000 0.616 44 A CB -0.463 18.523 19.000 -0.024 0.000 0.823 44 A HN 0.436 nan 8.150 nan 0.000 0.442 45 Q N -0.563 119.219 119.800 -0.030 0.000 2.112 45 Q HA -0.191 4.149 4.340 0.001 0.000 0.206 45 Q C 2.019 177.991 176.000 -0.048 0.000 0.987 45 Q CA 1.718 57.516 55.803 -0.009 0.000 0.858 45 Q CB -0.399 28.367 28.738 0.047 0.000 0.905 45 Q HN 0.746 nan 8.270 nan 0.000 0.420 46 I N 0.975 121.532 120.570 -0.023 0.000 2.179 46 I HA -0.295 3.876 4.170 0.001 0.000 0.242 46 I C 1.656 177.747 176.117 -0.042 0.000 1.088 46 I CA 1.191 62.460 61.300 -0.052 0.000 1.357 46 I CB -0.258 37.760 38.000 0.031 0.000 1.051 46 I HN 0.151 nan 8.210 nan 0.000 0.409 47 D N 1.058 121.494 120.400 0.060 0.000 2.133 47 D HA -0.217 4.424 4.640 0.001 0.000 0.195 47 D C 2.222 178.516 176.300 -0.010 0.000 0.997 47 D CA 1.706 55.751 54.000 0.075 0.000 0.840 47 D CB -0.345 40.538 40.800 0.138 0.000 0.947 47 D HN 0.405 nan 8.370 nan 0.000 0.452 48 A N 0.542 123.342 122.820 -0.033 0.000 1.902 48 A HA -0.124 4.197 4.320 0.001 0.000 0.217 48 A C 2.562 180.093 177.584 -0.088 0.000 1.181 48 A CA 1.207 53.215 52.037 -0.048 0.000 0.623 48 A CB -0.742 18.235 19.000 -0.038 0.000 0.818 48 A HN 0.155 nan 8.150 nan 0.000 0.443 49 V N -0.000 119.811 119.914 -0.171 0.000 2.295 49 V HA -0.240 3.880 4.120 0.001 0.000 0.246 49 V C 2.569 178.560 176.094 -0.172 0.000 1.049 49 V CA 1.994 64.142 62.300 -0.254 0.000 1.024 49 V CB -0.688 30.758 31.823 -0.629 0.000 0.648 49 V HN 0.566 nan 8.190 nan 0.000 0.447 50 L N -0.589 120.551 121.223 -0.138 0.000 2.093 50 L HA -0.115 4.225 4.340 0.001 0.000 0.208 50 L C 2.688 179.525 176.870 -0.056 0.000 1.085 50 L CA 1.260 56.053 54.840 -0.079 0.000 0.755 50 L CB -0.611 41.422 42.059 -0.043 0.000 0.904 50 L HN 0.308 nan 8.230 nan 0.000 0.435 51 E N 0.598 120.768 120.200 -0.051 0.000 2.072 51 E HA -0.222 4.128 4.350 0.001 0.000 0.191 51 E C 2.526 179.105 176.600 -0.035 0.000 0.985 51 E CA 1.660 58.036 56.400 -0.040 0.000 0.801 51 E CB -0.195 29.484 29.700 -0.034 0.000 0.750 51 E HN 0.504 nan 8.360 nan 0.000 0.452 52 K N 1.324 121.701 120.400 -0.038 0.000 2.152 52 K HA -0.151 4.169 4.320 0.001 0.000 0.206 52 K C 1.869 178.458 176.600 -0.018 0.000 1.048 52 K CA 1.371 57.642 56.287 -0.026 0.000 0.933 52 K CB -0.511 31.974 32.500 -0.026 0.000 0.721 52 K HN 0.045 nan 8.250 nan 0.000 0.447 53 Q N -1.738 118.049 119.800 -0.023 0.000 2.319 53 Q HA 0.226 4.567 4.340 0.001 0.000 0.202 53 Q C 1.335 177.327 176.000 -0.013 0.000 0.896 53 Q CA 0.677 56.474 55.803 -0.010 0.000 0.942 53 Q CB 0.917 29.652 28.738 -0.005 0.000 1.083 53 Q HN 0.817 nan 8.270 nan 0.000 0.510 54 G N 0.168 108.955 108.800 -0.021 0.000 2.213 54 G HA2 -0.236 3.725 3.960 0.001 0.000 0.226 54 G HA3 -0.236 3.725 3.960 0.001 0.000 0.226 54 G C 0.564 175.445 174.900 -0.030 0.000 0.992 54 G CA 0.442 45.529 45.100 -0.023 0.000 0.632 54 G HN 0.345 nan 8.290 nan 0.000 0.511 55 S N -0.560 115.120 115.700 -0.033 0.000 2.552 55 S HA 0.880 5.351 4.470 0.001 0.000 0.271 55 S C 0.620 175.192 174.600 -0.046 0.000 1.168 55 S CA 1.168 59.345 58.200 -0.039 0.000 1.026 55 S CB 1.229 64.407 63.200 -0.037 0.000 1.120 55 S HN 2.030 nan 8.310 nan 0.000 0.514 56 S N -0.614 115.056 115.700 -0.050 0.000 2.655 56 S HA 0.317 4.788 4.470 0.001 0.000 0.266 56 S C -0.253 174.311 174.600 -0.059 0.000 1.149 56 S CA -0.439 57.725 58.200 -0.060 0.000 0.818 56 S CB 0.531 63.677 63.200 -0.090 0.000 1.130 56 S HN 0.807 nan 8.310 nan 0.000 0.476 57 K N 0.164 120.508 120.400 -0.093 0.000 2.555 57 K HA 0.197 4.517 4.320 0.001 0.000 0.193 57 K C 0.895 177.357 176.600 -0.231 0.000 1.032 57 K CA 0.984 57.182 56.287 -0.148 0.000 1.004 57 K CB -0.274 32.033 32.500 -0.321 0.000 0.804 57 K HN 0.295 nan 8.250 nan 0.000 0.496 58 S N 0.910 116.504 115.700 -0.178 0.000 2.558 58 S HA 0.151 4.622 4.470 0.001 0.000 0.217 58 S C 0.899 175.471 174.600 -0.048 0.000 0.975 58 S CA -0.076 58.038 58.200 -0.143 0.000 0.912 58 S CB 0.131 63.195 63.200 -0.227 0.000 0.776 58 S HN 0.357 nan 8.310 nan 0.000 0.526 59 R N 0.479 120.955 120.500 -0.041 0.000 2.629 59 R HA 0.354 4.694 4.340 0.001 0.000 0.386 59 R C -0.585 175.712 176.300 -0.005 0.000 1.071 59 R CA -0.074 56.016 56.100 -0.017 0.000 1.104 59 R CB 0.418 30.699 30.300 -0.032 0.000 1.370 59 R HN 0.313 nan 8.270 nan 0.000 0.574 60 I N 1.448 122.030 120.570 0.021 0.000 2.474 60 I HA 0.019 4.190 4.170 0.001 0.000 0.287 60 I C 1.332 177.480 176.117 0.053 0.000 1.048 60 I CA -0.006 61.327 61.300 0.055 0.000 1.383 60 I CB 1.121 39.205 38.000 0.140 0.000 1.412 60 I HN 0.043 nan 8.210 nan 0.000 0.531 61 L N 3.254 124.493 121.223 0.027 0.000 2.362 61 L HA 0.285 4.625 4.340 0.001 0.000 0.204 61 L C 0.151 177.050 176.870 0.048 0.000 1.060 61 L CA 0.543 55.394 54.840 0.019 0.000 0.827 61 L CB 0.066 42.108 42.059 -0.029 0.000 1.027 61 L HN 0.603 nan 8.230 nan 0.000 0.474 62 D N -0.630 119.804 120.400 0.057 0.000 2.736 62 D HA 0.638 5.278 4.640 0.001 0.000 0.223 62 D C -1.534 174.825 176.300 0.099 0.000 1.231 62 D CA -0.213 53.828 54.000 0.068 0.000 0.818 62 D CB 2.272 43.096 40.800 0.040 0.000 1.587 62 D HN 0.065 nan 8.370 nan 0.000 0.463 63 A N 1.831 124.709 122.820 0.096 0.000 2.402 63 A HA 0.637 4.958 4.320 0.001 0.000 0.291 63 A C -1.012 176.546 177.584 -0.044 0.000 1.051 63 A CA -0.676 51.420 52.037 0.098 0.000 0.716 63 A CB 1.514 20.680 19.000 0.277 0.000 1.223 63 A HN 0.362 nan 8.150 nan 0.000 0.425 64 T N 3.424 117.927 114.554 -0.085 0.000 2.772 64 T HA 0.514 4.864 4.350 0.001 0.000 0.288 64 T C -0.177 174.290 174.700 -0.389 0.000 0.994 64 T CA -0.008 61.924 62.100 -0.279 0.000 0.951 64 T CB 0.325 69.003 68.868 -0.318 0.000 0.933 64 T HN 0.466 nan 8.240 nan 0.000 0.447 65 I N 3.877 124.199 120.570 -0.415 0.000 2.312 65 I HA 0.372 4.543 4.170 0.001 0.000 0.290 65 I C -0.682 175.189 176.117 -0.410 0.000 1.008 65 I CA -0.698 60.424 61.300 -0.296 0.000 1.226 65 I CB 0.673 38.547 38.000 -0.211 0.000 1.371 65 I HN 0.494 nan 8.210 nan 0.000 0.468 66 F N 6.674 126.594 119.950 -0.050 0.000 2.410 66 F HA 0.493 5.020 4.527 0.001 0.000 0.349 66 F C 0.120 175.870 175.800 -0.082 0.000 1.117 66 F CA -0.443 57.527 58.000 -0.050 0.000 1.104 66 F CB 1.010 39.985 39.000 -0.041 0.000 1.122 66 F HN 0.184 nan 8.300 nan 0.000 0.483 67 L N 2.462 123.710 121.223 0.043 0.000 2.334 67 L HA 0.324 4.664 4.340 0.001 0.000 0.276 67 L C 1.159 177.999 176.870 -0.050 0.000 1.014 67 L CA -0.494 54.297 54.840 -0.081 0.000 0.815 67 L CB 2.186 44.059 42.059 -0.309 0.000 1.268 67 L HN 0.766 nan 8.230 nan 0.000 0.428 68 S N -0.184 115.493 115.700 -0.038 0.000 2.428 68 S HA -0.028 4.443 4.470 0.001 0.000 0.230 68 S C 0.400 174.965 174.600 -0.057 0.000 1.014 68 S CA 0.409 58.595 58.200 -0.023 0.000 0.957 68 S CB 0.100 63.302 63.200 0.004 0.000 0.784 68 S HN 0.693 nan 8.310 nan 0.000 0.499 69 D N 0.080 120.414 120.400 -0.109 0.000 2.787 69 D HA 0.509 5.149 4.640 0.001 0.000 0.246 69 D C 0.705 176.879 176.300 -0.209 0.000 1.150 69 D CA 0.006 53.941 54.000 -0.109 0.000 0.864 69 D CB 2.057 42.817 40.800 -0.067 0.000 1.481 69 D HN 0.138 nan 8.370 nan 0.000 0.509 70 K N 1.893 122.204 120.400 -0.148 0.000 2.281 70 K HA -0.028 4.292 4.320 0.001 0.000 0.203 70 K C 1.604 178.164 176.600 -0.066 0.000 1.046 70 K CA 1.732 57.937 56.287 -0.136 0.000 0.938 70 K CB -0.530 32.017 32.500 0.077 0.000 0.737 70 K HN 0.506 nan 8.250 nan 0.000 0.458 71 A N 1.006 123.799 122.820 -0.045 0.000 2.235 71 A HA 0.048 4.369 4.320 0.001 0.000 0.208 71 A C 1.130 178.716 177.584 0.003 0.000 1.172 71 A CA 1.115 53.160 52.037 0.013 0.000 0.786 71 A CB 0.083 19.089 19.000 0.011 0.000 0.804 71 A HN 0.497 nan 8.150 nan 0.000 0.479 72 D N -1.637 118.709 120.400 -0.090 0.000 2.398 72 D HA 0.154 4.795 4.640 0.001 0.000 0.210 72 D C 0.803 177.084 176.300 -0.032 0.000 1.094 72 D CA -0.102 53.862 54.000 -0.059 0.000 0.839 72 D CB -0.102 40.645 40.800 -0.088 0.000 0.963 72 D HN 0.326 nan 8.370 nan 0.000 0.506 73 F N 2.485 122.447 119.950 0.021 0.000 2.043 73 F HA -0.231 4.297 4.527 0.001 0.000 0.297 73 F C 2.599 178.415 175.800 0.026 0.000 1.121 73 F CA 1.367 59.371 58.000 0.006 0.000 1.199 73 F CB -0.917 38.079 39.000 -0.008 0.000 0.968 73 F HN -0.008 nan 8.300 nan 0.000 0.478 74 A N -0.226 122.736 122.820 0.237 0.000 1.948 74 A HA -0.144 4.176 4.320 0.001 0.000 0.220 74 A C 2.387 180.072 177.584 0.168 0.000 1.177 74 A CA 2.159 54.292 52.037 0.161 0.000 0.636 74 A CB -1.387 17.683 19.000 0.116 0.000 0.815 74 A HN 0.365 nan 8.150 nan 0.000 0.449 75 A N -0.270 122.650 122.820 0.167 0.000 1.897 75 A HA -0.009 4.311 4.320 0.001 0.000 0.215 75 A C 2.193 179.944 177.584 0.278 0.000 1.181 75 A CA 2.223 54.401 52.037 0.236 0.000 0.620 75 A CB -0.527 18.592 19.000 0.198 0.000 0.821 75 A HN 0.877 nan 8.150 nan 0.000 0.443 76 M N 0.172 119.871 119.600 0.164 0.000 2.200 76 M HA -0.013 4.467 4.480 0.001 0.000 0.265 76 M C 1.178 177.584 176.300 0.177 0.000 1.066 76 M CA 1.956 57.326 55.300 0.116 0.000 1.127 76 M CB -1.035 31.591 32.600 0.043 0.000 1.379 76 M HN 0.242 nan 8.290 nan 0.000 0.420 77 N N 1.382 120.190 118.700 0.181 0.000 2.104 77 N HA -0.195 4.546 4.740 0.001 0.000 0.190 77 N C 1.738 177.422 175.510 0.289 0.000 1.024 77 N CA 1.778 54.951 53.050 0.204 0.000 0.853 77 N CB -0.438 38.131 38.487 0.137 0.000 1.008 77 N HN 0.626 nan 8.380 nan 0.000 0.424 78 K N 0.869 121.450 120.400 0.301 0.000 2.032 78 K HA -0.056 4.264 4.320 0.001 0.000 0.209 78 K C 1.933 178.802 176.600 0.449 0.000 1.048 78 K CA 1.376 57.891 56.287 0.381 0.000 0.927 78 K CB -0.076 32.670 32.500 0.409 0.000 0.712 78 K HN 0.105 nan 8.250 nan 0.000 0.441 79 A N 1.020 124.010 122.820 0.284 0.000 1.969 79 A HA -0.176 4.144 4.320 0.001 0.000 0.218 79 A C 1.939 179.577 177.584 0.090 0.000 1.169 79 A CA 1.052 52.996 52.037 -0.154 0.000 0.635 79 A CB -0.892 17.744 19.000 -0.606 0.000 0.810 79 A HN 0.724 nan 8.150 nan 0.000 0.445 80 W N 1.321 122.648 121.300 0.045 0.000 2.379 80 W HA -0.145 4.516 4.660 0.001 0.000 0.307 80 W C 0.826 177.504 176.519 0.265 0.000 1.200 80 W CA 1.954 59.396 57.345 0.162 0.000 1.297 80 W CB -0.306 29.225 29.460 0.118 0.000 1.140 80 W HN 0.410 nan 8.180 nan 0.000 0.507 81 D N 0.545 121.188 120.400 0.404 0.000 2.178 81 D HA -0.117 4.524 4.640 0.001 0.000 0.202 81 D C 2.284 178.673 176.300 0.147 0.000 0.974 81 D CA 1.739 55.898 54.000 0.265 0.000 0.841 81 D CB -0.766 40.186 40.800 0.253 0.000 0.953 81 D HN 0.164 nan 8.370 nan 0.000 0.478 82 A N -0.153 122.772 122.820 0.175 0.000 1.969 82 A HA -0.121 4.200 4.320 0.001 0.000 0.218 82 A C 2.054 179.696 177.584 0.097 0.000 1.169 82 A CA 1.090 53.209 52.037 0.136 0.000 0.635 82 A CB -0.837 18.275 19.000 0.187 0.000 0.810 82 A HN 0.425 nan 8.150 nan 0.000 0.445 83 W N -0.384 120.829 121.300 -0.144 0.000 2.574 83 W HA 0.270 4.931 4.660 0.001 0.000 0.282 83 W C 0.719 177.060 176.519 -0.297 0.000 1.197 83 W CA 0.808 58.016 57.345 -0.228 0.000 1.376 83 W CB -0.292 28.992 29.460 -0.294 0.000 1.091 83 W HN 0.019 nan 8.180 nan 0.000 0.569 84 V N 2.855 122.471 119.914 -0.496 0.000 2.843 84 V HA 0.121 4.242 4.120 0.001 0.000 0.305 84 V C -0.073 175.717 176.094 -0.506 0.000 1.065 84 V CA -0.299 61.513 62.300 -0.814 0.000 1.116 84 V CB 1.100 32.607 31.823 -0.526 0.000 0.968 84 V HN -0.151 nan 8.190 nan 0.000 0.487 85 V N 7.661 127.284 119.914 -0.486 0.000 2.348 85 V HA 0.486 4.606 4.120 0.001 0.000 0.270 85 V C 0.748 176.790 176.094 -0.087 0.000 1.037 85 V CA -0.210 61.934 62.300 -0.260 0.000 0.872 85 V CB 0.715 32.380 31.823 -0.264 0.000 1.002 85 V HN 1.133 nan 8.190 nan 0.000 0.464 86 A N 4.257 127.051 122.820 -0.044 0.000 2.540 86 A HA 0.485 4.805 4.320 0.001 0.000 0.239 86 A C 1.602 179.202 177.584 0.027 0.000 1.061 86 A CA 0.671 52.707 52.037 -0.001 0.000 0.758 86 A CB -0.336 18.665 19.000 0.001 0.000 0.991 86 A HN 2.115 nan 8.150 nan 0.000 0.502 87 G N 1.329 110.106 108.800 -0.038 0.000 2.189 87 G HA2 -0.245 3.716 3.960 0.001 0.000 0.267 87 G HA3 -0.245 3.716 3.960 0.001 0.000 0.267 87 G C 0.358 174.966 174.900 -0.486 0.000 0.975 87 G CA 0.820 45.811 45.100 -0.181 0.000 0.644 87 G HN 1.140 nan 8.290 nan 0.000 0.537 88 H N -0.523 118.511 119.070 -0.060 0.000 2.637 88 H HA 0.546 5.103 4.556 0.001 0.000 0.245 88 H C 1.101 176.390 175.328 -0.066 0.000 1.190 88 H CA 0.171 56.177 56.048 -0.070 0.000 0.934 88 H CB 0.431 30.132 29.762 -0.101 0.000 1.950 88 H HN 0.626 nan 8.280 nan 0.000 0.614 89 A N 2.986 125.821 122.820 0.025 0.000 2.388 89 A HA 0.399 4.719 4.320 0.001 0.000 0.257 89 A C -1.715 175.944 177.584 0.124 0.000 1.095 89 A CA -0.919 51.170 52.037 0.087 0.000 0.791 89 A CB 0.386 19.473 19.000 0.144 0.000 1.029 89 A HN 0.128 nan 8.150 nan 0.000 0.489 90 P HA 0.365 nan 4.420 nan 0.000 0.278 90 P C -0.424 176.986 177.300 0.184 0.000 1.266 90 P CA -0.487 62.728 63.100 0.192 0.000 0.807 90 P CB 0.660 32.517 31.700 0.263 0.000 1.094 91 V N 1.283 121.262 119.914 0.109 0.000 2.740 91 V HA 0.129 4.250 4.120 0.001 0.000 0.303 91 V C 1.070 177.193 176.094 0.047 0.000 1.054 91 V CA 0.417 62.753 62.300 0.061 0.000 1.106 91 V CB -0.194 31.648 31.823 0.032 0.000 0.957 91 V HN 0.590 nan 8.190 nan 0.000 0.486 92 R N 2.857 123.337 120.500 -0.034 0.000 2.744 92 R HA 0.689 5.029 4.340 0.001 0.000 0.279 92 R C -1.830 174.364 176.300 -0.177 0.000 0.977 92 R CA -0.451 55.557 56.100 -0.153 0.000 0.906 92 R CB 1.855 31.941 30.300 -0.358 0.000 1.197 92 R HN 0.718 nan 8.270 nan 0.000 0.463 93 C N 1.900 121.069 119.300 -0.218 0.000 2.431 93 C HA 0.598 5.058 4.460 0.001 0.000 0.321 93 C C -0.954 173.880 174.990 -0.260 0.000 1.202 93 C CA -0.224 58.669 59.018 -0.208 0.000 1.398 93 C CB 1.901 29.522 27.740 -0.198 0.000 2.047 93 C HN 0.783 nan 8.230 nan 0.000 0.465 94 T N 3.472 117.913 114.554 -0.187 0.000 2.840 94 T HA 0.664 5.014 4.350 0.001 0.000 0.287 94 T C -0.336 174.401 174.700 0.063 0.000 0.991 94 T CA -0.469 61.576 62.100 -0.091 0.000 0.964 94 T CB 1.185 70.053 68.868 0.000 0.000 0.954 94 T HN 0.840 nan 8.240 nan 0.000 0.438 95 V N 0.785 120.721 119.914 0.037 0.000 3.160 95 V HA 0.723 4.844 4.120 0.001 0.000 0.310 95 V C -1.235 174.951 176.094 0.153 0.000 1.181 95 V CA -1.120 61.286 62.300 0.177 0.000 1.047 95 V CB 2.346 34.221 31.823 0.086 0.000 1.068 95 V HN 0.726 nan 8.190 nan 0.000 0.441 96 Q N 1.392 121.301 119.800 0.180 0.000 2.314 96 Q HA 0.789 5.130 4.340 0.001 0.000 0.259 96 Q C -0.631 175.441 176.000 0.120 0.000 0.951 96 Q CA 0.023 55.863 55.803 0.061 0.000 0.909 96 Q CB 1.426 30.166 28.738 0.003 0.000 1.236 96 Q HN 1.419 nan 8.270 nan 0.000 0.444 97 A N 2.567 125.459 122.820 0.120 0.000 2.593 97 A HA 0.782 5.103 4.320 0.001 0.000 0.290 97 A C -0.456 177.142 177.584 0.023 0.000 1.126 97 A CA -0.208 51.877 52.037 0.079 0.000 0.695 97 A CB 1.107 20.169 19.000 0.102 0.000 1.290 97 A HN 0.720 nan 8.150 nan 0.000 0.414 98 G N -0.057 108.738 108.800 -0.008 0.000 2.365 98 G HA2 0.487 4.447 3.960 0.001 0.000 0.249 98 G HA3 0.487 4.447 3.960 0.001 0.000 0.249 98 G C -0.502 174.372 174.900 -0.043 0.000 1.288 98 G CA 0.106 45.192 45.100 -0.023 0.000 0.887 98 G HN 0.420 nan 8.290 nan 0.000 0.524 99 L N 1.944 123.159 121.223 -0.013 0.000 2.358 99 L HA 0.479 4.819 4.340 0.001 0.000 0.268 99 L C 1.654 178.515 176.870 -0.014 0.000 1.032 99 L CA -0.780 54.072 54.840 0.019 0.000 0.805 99 L CB 1.582 43.726 42.059 0.141 0.000 1.253 99 L HN 0.698 nan 8.230 nan 0.000 0.452 100 M N 0.432 120.031 119.600 -0.001 0.000 2.160 100 M HA 0.023 4.503 4.480 0.001 0.000 0.264 100 M C 0.586 176.753 176.300 -0.222 0.000 1.073 100 M CA 1.068 56.317 55.300 -0.085 0.000 1.142 100 M CB 0.138 32.709 32.600 -0.048 0.000 1.358 100 M HN 0.557 nan 8.290 nan 0.000 0.422 101 N N 0.928 119.319 118.700 -0.516 0.000 2.422 101 N HA 0.147 4.887 4.740 0.001 0.000 0.264 101 N C -2.121 173.078 175.510 -0.518 0.000 1.063 101 N CA -1.430 51.168 53.050 -0.754 0.000 0.959 101 N CB 1.357 38.872 38.487 -1.620 0.000 1.087 101 N HN 0.113 nan 8.380 nan 0.000 0.483 102 P HA -0.068 nan 4.420 nan 0.000 0.228 102 P C 0.356 177.588 177.300 -0.114 0.000 1.151 102 P CA 1.084 64.092 63.100 -0.153 0.000 0.770 102 P CB 0.393 32.028 31.700 -0.109 0.000 0.786 103 K N -1.358 118.948 120.400 -0.156 0.000 2.404 103 K HA 0.053 4.374 4.320 0.001 0.000 0.194 103 K C 0.048 176.705 176.600 0.095 0.000 1.023 103 K CA -0.079 56.182 56.287 -0.043 0.000 1.094 103 K CB 0.013 32.490 32.500 -0.038 0.000 0.841 103 K HN 0.167 nan 8.250 nan 0.000 0.523 104 Y N 1.708 121.985 120.300 -0.038 0.000 2.436 104 Y HA 0.043 4.593 4.550 0.001 0.000 0.336 104 Y C 1.326 177.203 175.900 -0.037 0.000 1.049 104 Y CA -0.690 57.386 58.100 -0.041 0.000 1.294 104 Y CB 0.625 39.054 38.460 -0.051 0.000 1.179 104 Y HN -0.209 nan 8.280 nan 0.000 0.520 105 K N 2.058 122.528 120.400 0.116 0.000 2.242 105 K HA 0.157 4.478 4.320 0.001 0.000 0.200 105 K C 0.068 176.674 176.600 0.009 0.000 1.050 105 K CA 0.364 56.674 56.287 0.039 0.000 0.981 105 K CB 0.550 33.060 32.500 0.017 0.000 0.795 105 K HN 0.411 nan 8.250 nan 0.000 0.477 106 V N 0.142 120.048 119.914 -0.015 0.000 3.147 106 V HA 0.432 4.553 4.120 0.001 0.000 0.306 106 V C -1.960 174.063 176.094 -0.118 0.000 1.209 106 V CA -0.766 61.504 62.300 -0.050 0.000 1.023 106 V CB 2.592 34.374 31.823 -0.068 0.000 1.059 106 V HN 0.215 nan 8.190 nan 0.000 0.435 107 E N 3.546 123.712 120.200 -0.055 0.000 2.343 107 E HA 0.557 4.907 4.350 0.001 0.000 0.286 107 E C -1.952 174.671 176.600 0.037 0.000 0.915 107 E CA -0.483 55.870 56.400 -0.079 0.000 0.784 107 E CB 1.913 31.576 29.700 -0.061 0.000 1.251 107 E HN 0.658 nan 8.360 nan 0.000 0.407 108 I N 4.159 124.712 120.570 -0.028 0.000 2.439 108 I HA 0.328 4.499 4.170 0.001 0.000 0.285 108 I C -0.409 175.718 176.117 0.016 0.000 1.021 108 I CA -0.753 60.547 61.300 0.000 0.000 1.091 108 I CB 1.710 39.696 38.000 -0.023 0.000 1.242 108 I HN 0.277 nan 8.210 nan 0.000 0.439 109 K N 7.294 127.738 120.400 0.073 0.000 2.130 109 K HA 0.632 4.953 4.320 0.001 0.000 0.268 109 K C -1.263 175.407 176.600 0.117 0.000 0.983 109 K CA -0.436 55.913 56.287 0.104 0.000 0.893 109 K CB 1.427 34.038 32.500 0.185 0.000 1.066 109 K HN 0.484 nan 8.250 nan 0.000 0.450 110 I N 4.624 125.285 120.570 0.152 0.000 2.534 110 I HA 0.240 4.410 4.170 0.001 0.000 0.288 110 I C -0.968 175.194 176.117 0.075 0.000 1.077 110 I CA -0.834 60.555 61.300 0.149 0.000 1.051 110 I CB 1.958 40.091 38.000 0.221 0.000 1.234 110 I HN 0.422 nan 8.210 nan 0.000 0.425 111 V N 5.197 125.097 119.914 -0.022 0.000 2.495 111 V HA 0.894 5.015 4.120 0.001 0.000 0.298 111 V C 0.190 176.181 176.094 -0.172 0.000 1.031 111 V CA -0.452 61.697 62.300 -0.252 0.000 0.871 111 V CB 1.576 33.216 31.823 -0.305 0.000 0.988 111 V HN 0.892 nan 8.190 nan 0.000 0.432 112 A N 3.352 126.038 122.820 -0.223 0.000 2.530 112 A HA 1.015 5.335 4.320 0.001 0.000 0.288 112 A C -0.384 177.107 177.584 -0.154 0.000 1.172 112 A CA -0.354 51.609 52.037 -0.123 0.000 0.733 112 A CB 1.715 20.685 19.000 -0.051 0.000 1.320 112 A HN 1.352 nan 8.150 nan 0.000 0.419 113 A N -0.496 122.268 122.820 -0.093 0.000 2.303 113 A HA 0.756 5.076 4.320 0.001 0.000 0.317 113 A C -0.062 177.486 177.584 -0.059 0.000 1.149 113 A CA -0.008 51.980 52.037 -0.082 0.000 0.822 113 A CB 0.844 19.810 19.000 -0.056 0.000 1.131 113 A HN 2.306 nan 8.150 nan 0.000 0.493 114 V N 0.000 119.884 119.914 -0.050 0.000 2.409 114 V HA 0.000 4.120 4.120 0.001 0.000 0.244 114 V CA 0.000 62.281 62.300 -0.031 0.000 1.235 114 V CB 0.000 31.812 31.823 -0.017 0.000 1.184 114 V HN 0.000 nan 8.190 nan 0.000 0.556