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 3dd9_1_C DATA FIRST_RESID 1 DATA SEQUENCE MRHISPEELI ALHDANISRY GXXXXXXXPG RAEAIIGRVQ ARVAYEEITD DATA SEQUENCE LFEVSATYLV ATARGYIFND ANKRTALNSA LLFLRRNGVQ VFDSPELADL DATA SEQUENCE TVGAATGEIS VSSVADTLRR LYGSA 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 0.000 176.262 176.300 -0.064 0.000 1.140 1 M CA 0.000 55.270 55.300 -0.050 0.000 0.988 1 M CB 0.000 32.602 32.600 0.003 0.000 1.302 2 R N 3.329 123.753 120.500 -0.126 0.000 2.265 2 R HA 0.387 4.731 4.340 0.007 0.000 0.314 2 R C -0.863 175.418 176.300 -0.033 0.000 1.053 2 R CA -0.182 55.881 56.100 -0.062 0.000 0.931 2 R CB 0.718 30.968 30.300 -0.084 0.000 1.024 2 R HN 0.674 nan 8.270 nan 0.000 0.457 3 H N 3.541 122.712 119.070 0.169 0.000 2.495 3 H HA 0.235 4.795 4.556 0.006 0.000 0.350 3 H C 0.479 175.907 175.328 0.167 0.000 1.202 3 H CA -0.444 55.749 56.048 0.241 0.000 1.322 3 H CB 1.319 31.168 29.762 0.145 0.000 1.544 3 H HN 0.475 nan 8.280 nan 0.000 0.565 4 I N 1.557 122.328 120.570 0.335 0.000 2.634 4 I HA -0.074 4.100 4.170 0.007 0.000 0.284 4 I C 0.930 177.129 176.117 0.137 0.000 1.124 4 I CA 0.118 61.536 61.300 0.196 0.000 1.417 4 I CB 0.768 38.879 38.000 0.184 0.000 1.396 4 I HN 0.512 nan 8.210 nan 0.000 0.571 5 S N 6.146 121.902 115.700 0.092 0.000 2.610 5 S HA 0.348 4.822 4.470 0.007 0.000 0.273 5 S C -1.837 172.792 174.600 0.049 0.000 1.274 5 S CA -1.222 57.016 58.200 0.063 0.000 1.023 5 S CB 1.482 64.712 63.200 0.050 0.000 0.962 5 S HN 0.365 nan 8.310 nan 0.000 0.523 6 P HA -0.106 nan 4.420 nan 0.000 0.217 6 P C 1.437 178.755 177.300 0.030 0.000 1.151 6 P CA 1.264 64.379 63.100 0.024 0.000 0.849 6 P CB -0.121 31.587 31.700 0.014 0.000 0.787 7 E N -0.323 119.896 120.200 0.031 0.000 2.106 7 E HA -0.175 4.179 4.350 0.007 0.000 0.192 7 E C 1.951 178.574 176.600 0.039 0.000 0.984 7 E CA 1.089 57.508 56.400 0.032 0.000 0.806 7 E CB -1.235 28.481 29.700 0.027 0.000 0.750 7 E HN 0.583 nan 8.360 nan 0.000 0.458 8 E N 0.032 120.257 120.200 0.043 0.000 2.072 8 E HA -0.111 4.243 4.350 0.007 0.000 0.191 8 E C 2.158 178.792 176.600 0.057 0.000 0.985 8 E CA 0.950 57.379 56.400 0.048 0.000 0.801 8 E CB -0.194 29.536 29.700 0.051 0.000 0.750 8 E HN 0.124 nan 8.360 nan 0.000 0.452 9 L N 0.942 122.200 121.223 0.058 0.000 2.017 9 L HA -0.160 4.184 4.340 0.007 0.000 0.208 9 L C 2.069 178.988 176.870 0.082 0.000 1.073 9 L CA 1.483 56.361 54.840 0.064 0.000 0.745 9 L CB -0.218 41.867 42.059 0.044 0.000 0.894 9 L HN 0.106 nan 8.230 nan 0.000 0.432 10 I N -0.867 119.743 120.570 0.068 0.000 2.226 10 I HA -0.296 3.878 4.170 0.007 0.000 0.245 10 I C 2.559 178.741 176.117 0.108 0.000 1.100 10 I CA 1.208 62.562 61.300 0.089 0.000 1.374 10 I CB -0.632 37.403 38.000 0.058 0.000 1.057 10 I HN 0.300 nan 8.210 nan 0.000 0.413 11 A N 0.999 123.864 122.820 0.074 0.000 1.877 11 A HA -0.166 4.158 4.320 0.007 0.000 0.216 11 A C 2.297 179.920 177.584 0.065 0.000 1.186 11 A CA 1.507 53.579 52.037 0.060 0.000 0.620 11 A CB -0.966 18.059 19.000 0.042 0.000 0.822 11 A HN 0.388 nan 8.150 nan 0.000 0.443 12 L N -1.335 119.935 121.223 0.078 0.000 2.042 12 L HA -0.248 4.096 4.340 0.007 0.000 0.210 12 L C 2.741 179.674 176.870 0.105 0.000 1.076 12 L CA 1.812 56.701 54.840 0.081 0.000 0.749 12 L CB -0.869 41.242 42.059 0.087 0.000 0.893 12 L HN 0.616 nan 8.230 nan 0.000 0.432 13 H N 0.394 119.491 119.070 0.045 0.000 2.357 13 H HA -0.170 4.390 4.556 0.006 0.000 0.301 13 H C 1.669 177.028 175.328 0.053 0.000 1.082 13 H CA 1.895 57.974 56.048 0.052 0.000 1.342 13 H CB 0.232 30.021 29.762 0.045 0.000 1.389 13 H HN 0.333 nan 8.280 nan 0.000 0.511 14 D N 0.671 121.082 120.400 0.018 0.000 2.117 14 D HA -0.109 4.535 4.640 0.007 0.000 0.197 14 D C 2.289 178.558 176.300 -0.051 0.000 0.987 14 D CA 1.225 55.207 54.000 -0.030 0.000 0.829 14 D CB -0.554 40.263 40.800 0.030 0.000 0.961 14 D HN 0.471 nan 8.370 nan 0.000 0.460 15 A N 1.379 124.185 122.820 -0.022 0.000 1.883 15 A HA -0.220 4.104 4.320 0.007 0.000 0.217 15 A C 1.964 179.519 177.584 -0.048 0.000 1.186 15 A CA 1.561 53.580 52.037 -0.030 0.000 0.624 15 A CB -0.539 18.456 19.000 -0.010 0.000 0.822 15 A HN 0.161 nan 8.150 nan 0.000 0.444 16 N N -0.115 118.571 118.700 -0.025 0.000 2.396 16 N HA -0.058 4.686 4.740 0.007 0.000 0.180 16 N C 1.515 177.058 175.510 0.055 0.000 1.028 16 N CA 0.988 54.067 53.050 0.049 0.000 0.893 16 N CB -0.221 38.340 38.487 0.124 0.000 0.967 16 N HN 0.374 nan 8.380 nan 0.000 0.440 17 I N 1.113 121.627 120.570 -0.094 0.000 2.193 17 I HA -0.125 4.049 4.170 0.007 0.000 0.240 17 I C 2.112 178.215 176.117 -0.024 0.000 1.084 17 I CA 0.863 62.115 61.300 -0.081 0.000 1.365 17 I CB -1.181 36.713 38.000 -0.176 0.000 1.064 17 I HN -0.003 nan 8.210 nan 0.000 0.410 18 S N 0.689 116.360 115.700 -0.047 0.000 2.359 18 S HA -0.231 4.243 4.470 0.007 0.000 0.223 18 S C 2.115 176.665 174.600 -0.083 0.000 1.039 18 S CA 1.304 59.475 58.200 -0.048 0.000 1.042 18 S CB -0.414 62.757 63.200 -0.048 0.000 0.915 18 S HN 0.352 nan 8.310 nan 0.000 0.439 19 R N -0.150 120.257 120.500 -0.154 0.000 2.127 19 R HA -0.080 4.264 4.340 0.007 0.000 0.238 19 R C 0.345 176.390 176.300 -0.425 0.000 1.134 19 R CA 1.191 57.089 56.100 -0.337 0.000 0.975 19 R CB -0.086 29.900 30.300 -0.522 0.000 0.865 19 R HN 0.465 nan 8.270 nan 0.000 0.447 20 Y N -1.813 118.475 120.300 -0.020 0.000 2.943 20 Y HA 0.561 5.116 4.550 0.008 0.000 0.335 20 Y C 0.926 176.821 175.900 -0.009 0.000 1.266 20 Y CA -0.420 57.674 58.100 -0.010 0.000 1.123 20 Y CB 1.027 39.483 38.460 -0.008 0.000 1.406 20 Y HN 0.035 nan 8.280 nan 0.000 0.707 30 G N -1.347 107.458 108.800 0.007 0.000 4.956 30 G HA2 0.435 4.399 3.960 0.007 0.000 0.263 30 G HA3 0.435 4.399 3.960 0.007 0.000 0.263 30 G C 0.869 175.757 174.900 -0.020 0.000 0.958 30 G CA 1.009 46.109 45.100 0.001 0.000 0.749 30 G HN 0.488 nan 8.290 nan 0.000 0.356 31 R N 0.220 120.698 120.500 -0.036 0.000 2.093 31 R HA 0.528 4.872 4.340 0.007 0.000 0.224 31 R C 2.663 178.917 176.300 -0.076 0.000 1.101 31 R CA 1.904 57.945 56.100 -0.099 0.000 0.979 31 R CB -0.884 29.295 30.300 -0.202 0.000 0.877 31 R HN 0.677 nan 8.270 nan 0.000 0.441 32 A N 1.416 124.237 122.820 0.003 0.000 1.908 32 A HA -0.217 4.107 4.320 0.007 0.000 0.218 32 A C 2.176 179.784 177.584 0.040 0.000 1.181 32 A CA 1.679 53.760 52.037 0.073 0.000 0.627 32 A CB -0.403 18.669 19.000 0.119 0.000 0.818 32 A HN 0.709 nan 8.150 nan 0.000 0.445 33 E N -0.373 119.838 120.200 0.019 0.000 2.049 33 E HA -0.208 4.146 4.350 0.007 0.000 0.198 33 E C 2.312 178.906 176.600 -0.011 0.000 1.007 33 E CA 1.288 57.692 56.400 0.007 0.000 0.809 33 E CB -0.328 29.372 29.700 0.000 0.000 0.749 33 E HN 0.627 nan 8.360 nan 0.000 0.450 34 A N 0.627 123.430 122.820 -0.028 0.000 1.969 34 A HA -0.128 4.196 4.320 0.007 0.000 0.218 34 A C 2.119 179.674 177.584 -0.049 0.000 1.169 34 A CA 0.892 52.903 52.037 -0.043 0.000 0.635 34 A CB -0.442 18.527 19.000 -0.053 0.000 0.810 34 A HN 0.133 nan 8.150 nan 0.000 0.445 35 I N -0.069 120.476 120.570 -0.041 0.000 2.163 35 I HA -0.210 3.964 4.170 0.007 0.000 0.240 35 I C 2.134 178.238 176.117 -0.022 0.000 1.081 35 I CA 0.892 62.176 61.300 -0.026 0.000 1.353 35 I CB -0.201 37.806 38.000 0.012 0.000 1.054 35 I HN 0.213 nan 8.210 nan 0.000 0.407 36 I N 0.910 121.490 120.570 0.016 0.000 2.208 36 I HA -0.211 3.963 4.170 0.007 0.000 0.245 36 I C 2.688 178.773 176.117 -0.053 0.000 1.097 36 I CA 1.789 63.097 61.300 0.013 0.000 1.363 36 I CB -2.183 35.862 38.000 0.075 0.000 1.051 36 I HN 0.278 nan 8.210 nan 0.000 0.413 37 G N 0.622 109.393 108.800 -0.049 0.000 2.446 37 G HA2 -0.317 3.647 3.960 0.007 0.000 0.217 37 G HA3 -0.317 3.647 3.960 0.007 0.000 0.217 37 G C 1.920 176.750 174.900 -0.117 0.000 1.168 37 G CA 0.968 46.024 45.100 -0.073 0.000 0.771 37 G HN 0.312 nan 8.290 nan 0.000 0.551 38 R N -0.341 120.091 120.500 -0.114 0.000 2.091 38 R HA -0.042 4.302 4.340 0.007 0.000 0.238 38 R C 2.589 178.783 176.300 -0.176 0.000 1.136 38 R CA 1.574 57.593 56.100 -0.134 0.000 0.959 38 R CB -0.296 29.944 30.300 -0.100 0.000 0.856 38 R HN 0.295 nan 8.270 nan 0.000 0.437 39 V N 0.539 120.324 119.914 -0.214 0.000 2.273 39 V HA -0.123 4.001 4.120 0.007 0.000 0.242 39 V C 1.006 176.930 176.094 -0.282 0.000 1.035 39 V CA 1.100 63.201 62.300 -0.331 0.000 1.013 39 V CB -0.391 31.044 31.823 -0.646 0.000 0.652 39 V HN 0.401 nan 8.190 nan 0.000 0.452 40 Q N -0.735 118.930 119.800 -0.226 0.000 2.263 40 Q HA 0.220 4.564 4.340 0.007 0.000 0.289 40 Q C 1.227 177.144 176.000 -0.139 0.000 1.061 40 Q CA 0.641 56.367 55.803 -0.129 0.000 0.927 40 Q CB 0.420 29.121 28.738 -0.062 0.000 1.154 40 Q HN 0.562 nan 8.270 nan 0.000 0.378 41 A N 1.968 124.725 122.820 -0.105 0.000 4.734 41 A HA -0.431 3.893 4.320 0.007 0.000 0.252 41 A C 1.734 179.125 177.584 -0.322 0.000 0.641 41 A CA 2.729 54.698 52.037 -0.115 0.000 1.072 41 A CB -2.141 nan 19.000 nan 0.000 1.067 41 A HN 0.923 nan 8.150 nan 0.000 0.640 42 R N -0.608 119.682 120.500 -0.349 0.000 2.159 42 R HA 0.170 4.514 4.340 0.007 0.000 0.237 42 R C 2.227 178.315 176.300 -0.354 0.000 1.131 42 R CA 2.916 58.735 56.100 -0.468 0.000 0.982 42 R CB -1.543 nan 30.300 nan 0.000 0.868 42 R HN 1.995 nan 8.270 nan 0.000 0.453 43 V N -5.091 114.716 119.914 -0.179 0.000 3.253 43 V HA 0.770 4.894 4.120 0.007 0.000 0.320 43 V C 0.539 176.659 176.094 0.043 0.000 1.442 43 V CA -0.167 62.111 62.300 -0.036 0.000 1.097 43 V CB 0.260 32.058 31.823 -0.041 0.000 1.008 43 V HN 0.597 nan 8.190 nan 0.000 0.463 44 A N -0.696 122.157 122.820 0.055 0.000 2.815 44 A HA 0.720 5.044 4.320 0.007 0.000 0.318 44 A C 0.059 177.783 177.584 0.232 0.000 1.186 44 A CA -0.350 51.761 52.037 0.122 0.000 0.754 44 A CB 0.158 19.192 19.000 0.057 0.000 1.151 44 A HN 0.453 nan 8.150 nan 0.000 0.452 45 Y N 0.029 120.323 120.300 -0.010 0.000 3.681 45 Y HA -0.382 4.169 4.550 0.001 0.000 0.406 45 Y C 1.479 177.375 175.900 -0.007 0.000 1.163 45 Y CA 2.537 60.631 58.100 -0.010 0.000 2.338 45 Y CB -1.230 37.221 38.460 -0.015 0.000 0.885 45 Y HN 0.698 nan 8.280 nan 0.000 0.491 46 E N -1.934 118.345 120.200 0.131 0.000 3.454 46 E HA 0.423 4.777 4.350 0.007 0.000 0.208 46 E C 0.765 177.394 176.600 0.049 0.000 1.153 46 E CA 0.437 56.877 56.400 0.066 0.000 1.553 46 E CB 0.440 30.176 29.700 0.061 0.000 1.423 46 E HN 0.189 nan 8.360 nan 0.000 0.662 47 E N 1.565 121.796 120.200 0.051 0.000 3.375 47 E HA -0.156 4.198 4.350 0.007 0.000 0.160 47 E C 0.130 176.751 176.600 0.035 0.000 1.617 47 E CA 0.621 57.045 56.400 0.040 0.000 0.787 47 E CB -2.663 nan 29.700 nan 0.000 1.087 47 E HN 0.396 nan 8.360 nan 0.000 0.375 48 I N -1.782 118.811 120.570 0.038 0.000 6.835 48 I HA -0.259 3.915 4.170 0.007 0.000 0.126 48 I C 1.430 177.568 176.117 0.035 0.000 1.824 48 I CA 2.083 63.406 61.300 0.039 0.000 2.065 48 I CB -2.672 35.349 38.000 0.035 0.000 3.539 48 I HN 1.484 nan 8.210 nan 0.000 0.178 49 T N -0.533 114.042 114.554 0.035 0.000 2.985 49 T HA 0.152 4.506 4.350 0.007 0.000 0.254 49 T C 0.637 175.356 174.700 0.030 0.000 1.021 49 T CA 0.481 62.599 62.100 0.029 0.000 0.957 49 T CB 0.130 nan 68.868 nan 0.000 1.047 49 T HN 0.362 nan 8.240 nan 0.000 0.511 50 D N 1.321 121.750 120.400 0.048 0.000 2.339 50 D HA 0.367 5.011 4.640 0.007 0.000 0.241 50 D C 1.378 177.704 176.300 0.043 0.000 1.183 50 D CA -0.401 53.643 54.000 0.073 0.000 0.859 50 D CB 0.480 41.349 40.800 0.115 0.000 1.067 50 D HN 0.218 nan 8.370 nan 0.000 0.484 51 L N 3.128 124.317 121.223 -0.056 0.000 2.081 51 L HA -0.215 4.129 4.340 0.007 0.000 0.212 51 L C 1.676 178.405 176.870 -0.235 0.000 1.080 51 L CA 1.044 55.761 54.840 -0.206 0.000 0.754 51 L CB -0.483 41.335 42.059 -0.403 0.000 0.893 51 L HN 0.530 nan 8.230 nan 0.000 0.433 52 F N -0.379 119.592 119.950 0.034 0.000 2.186 52 F HA -0.199 4.331 4.527 0.004 0.000 0.299 52 F C 2.867 178.692 175.800 0.042 0.000 1.090 52 F CA 1.371 59.392 58.000 0.034 0.000 1.307 52 F CB -0.896 38.118 39.000 0.023 0.000 1.019 52 F HN -0.069 nan 8.300 nan 0.000 0.489 53 E N 0.210 120.522 120.200 0.187 0.000 2.106 53 E HA -0.109 4.245 4.350 0.007 0.000 0.192 53 E C 2.322 178.977 176.600 0.092 0.000 0.984 53 E CA 1.034 57.506 56.400 0.120 0.000 0.806 53 E CB -0.700 29.056 29.700 0.092 0.000 0.750 53 E HN 0.249 nan 8.360 nan 0.000 0.458 54 V N 0.726 120.689 119.914 0.082 0.000 2.223 54 V HA -0.233 3.891 4.120 0.007 0.000 0.244 54 V C 2.678 178.888 176.094 0.194 0.000 1.045 54 V CA 2.301 64.662 62.300 0.102 0.000 1.000 54 V CB -1.174 30.712 31.823 0.105 0.000 0.635 54 V HN 0.539 nan 8.190 nan 0.000 0.445 55 S N 0.314 116.110 115.700 0.161 0.000 2.380 55 S HA -0.293 4.181 4.470 0.007 0.000 0.229 55 S C 2.066 176.774 174.600 0.181 0.000 1.043 55 S CA 2.074 60.373 58.200 0.166 0.000 1.038 55 S CB -0.492 62.737 63.200 0.048 0.000 0.872 55 S HN 0.651 nan 8.310 nan 0.000 0.456 56 A N 0.224 123.130 122.820 0.143 0.000 1.933 56 A HA -0.046 4.278 4.320 0.007 0.000 0.218 56 A C 2.408 180.048 177.584 0.093 0.000 1.175 56 A CA 2.216 54.321 52.037 0.114 0.000 0.628 56 A CB -1.527 17.534 19.000 0.101 0.000 0.814 56 A HN 0.613 nan 8.150 nan 0.000 0.444 57 T N -1.295 113.302 114.554 0.071 0.000 2.708 57 T HA -0.145 4.209 4.350 0.007 0.000 0.266 57 T C 1.721 176.408 174.700 -0.021 0.000 1.037 57 T CA 1.755 63.850 62.100 -0.008 0.000 1.146 57 T CB -0.457 68.363 68.868 -0.081 0.000 0.865 57 T HN 0.539 nan 8.240 nan 0.000 0.435 58 Y N 1.011 121.321 120.300 0.017 0.000 2.165 58 Y HA -0.059 4.496 4.550 0.009 0.000 0.286 58 Y C 2.249 178.166 175.900 0.029 0.000 1.155 58 Y CA 0.837 58.949 58.100 0.020 0.000 1.164 58 Y CB -0.454 38.012 38.460 0.010 0.000 0.978 58 Y HN 0.140 nan 8.280 nan 0.000 0.513 59 L N -1.153 120.182 121.223 0.187 0.000 2.056 59 L HA -0.192 4.152 4.340 0.007 0.000 0.207 59 L C 2.139 179.062 176.870 0.089 0.000 1.078 59 L CA 0.968 55.879 54.840 0.118 0.000 0.749 59 L CB -0.353 41.761 42.059 0.091 0.000 0.901 59 L HN 0.055 nan 8.230 nan 0.000 0.433 60 V N -0.116 119.842 119.914 0.073 0.000 2.358 60 V HA -0.230 3.894 4.120 0.007 0.000 0.246 60 V C 2.677 178.806 176.094 0.057 0.000 1.047 60 V CA 1.668 64.002 62.300 0.057 0.000 1.035 60 V CB -0.630 31.219 31.823 0.044 0.000 0.658 60 V HN 0.564 nan 8.190 nan 0.000 0.452 61 A N -0.452 122.394 122.820 0.044 0.000 1.929 61 A HA -0.148 4.176 4.320 0.007 0.000 0.216 61 A C 2.367 179.997 177.584 0.076 0.000 1.176 61 A CA 2.120 54.176 52.037 0.031 0.000 0.628 61 A CB -0.752 18.234 19.000 -0.023 0.000 0.816 61 A HN 0.501 nan 8.150 nan 0.000 0.444 62 T N 0.358 114.995 114.554 0.139 0.000 2.812 62 T HA 0.059 4.413 4.350 0.007 0.000 0.264 62 T C 2.245 177.090 174.700 0.242 0.000 1.042 62 T CA 1.316 63.569 62.100 0.255 0.000 1.140 62 T CB -0.417 68.603 68.868 0.252 0.000 0.870 62 T HN 0.552 nan 8.240 nan 0.000 0.445 63 A N 2.204 125.099 122.820 0.125 0.000 1.865 63 A HA -0.152 4.172 4.320 0.007 0.000 0.217 63 A C 2.394 179.999 177.584 0.036 0.000 1.191 63 A CA 1.483 53.554 52.037 0.055 0.000 0.623 63 A CB -0.558 18.456 19.000 0.022 0.000 0.826 63 A HN 0.389 nan 8.150 nan 0.000 0.444 64 R N -1.036 119.513 120.500 0.081 0.000 2.120 64 R HA -0.099 4.245 4.340 0.007 0.000 0.234 64 R C 2.290 178.646 176.300 0.095 0.000 1.123 64 R CA 1.026 57.208 56.100 0.138 0.000 0.975 64 R CB -0.512 29.858 30.300 0.117 0.000 0.866 64 R HN 0.555 nan 8.270 nan 0.000 0.446 65 G N -0.830 107.982 108.800 0.020 0.000 2.421 65 G HA2 -0.208 3.756 3.960 0.007 0.000 0.217 65 G HA3 -0.208 3.756 3.960 0.007 0.000 0.217 65 G C 0.795 175.546 174.900 -0.248 0.000 1.143 65 G CA 0.559 45.573 45.100 -0.143 0.000 0.784 65 G HN 0.276 nan 8.290 nan 0.000 0.541 66 Y N -0.690 119.601 120.300 -0.016 0.000 2.609 66 Y HA 0.386 4.939 4.550 0.006 0.000 0.281 66 Y C 2.519 178.365 175.900 -0.089 0.000 1.132 66 Y CA -0.492 57.585 58.100 -0.039 0.000 1.264 66 Y CB 0.155 38.591 38.460 -0.040 0.000 1.325 66 Y HN 0.008 nan 8.280 nan 0.000 0.514 67 I N -0.430 120.120 120.570 -0.035 0.000 2.226 67 I HA -0.271 3.903 4.170 0.007 0.000 0.245 67 I C 0.143 176.073 176.117 -0.312 0.000 1.100 67 I CA 1.302 62.444 61.300 -0.263 0.000 1.374 67 I CB -0.290 37.413 38.000 -0.496 0.000 1.057 67 I HN 0.025 nan 8.210 nan 0.000 0.413 68 F N 2.707 122.675 119.950 0.030 0.000 2.678 68 F HA 0.072 4.601 4.527 0.004 0.000 0.358 68 F C 0.899 176.689 175.800 -0.016 0.000 1.256 68 F CA -1.036 56.968 58.000 0.007 0.000 1.278 68 F CB -1.538 37.461 39.000 -0.002 0.000 1.681 68 F HN 0.206 nan 8.300 nan 0.000 0.661 69 N N -0.656 118.094 118.700 0.083 0.000 2.263 69 N HA -0.027 4.717 4.740 0.007 0.000 0.239 69 N C 0.872 176.347 175.510 -0.058 0.000 1.317 69 N CA -0.150 52.904 53.050 0.006 0.000 0.909 69 N CB 0.551 39.035 38.487 -0.006 0.000 1.171 69 N HN 0.192 nan 8.380 nan 0.000 0.492 70 D N -0.987 119.288 120.400 -0.208 0.000 2.144 70 D HA -0.082 4.562 4.640 0.007 0.000 0.200 70 D C 1.718 177.766 176.300 -0.420 0.000 0.978 70 D CA 1.516 55.268 54.000 -0.413 0.000 0.833 70 D CB -0.445 39.875 40.800 -0.799 0.000 0.961 70 D HN 0.682 nan 8.370 nan 0.000 0.470 71 A N 1.331 123.966 122.820 -0.308 0.000 1.930 71 A HA -0.189 4.135 4.320 0.007 0.000 0.217 71 A C 1.996 179.612 177.584 0.053 0.000 1.175 71 A CA 1.313 53.342 52.037 -0.012 0.000 0.627 71 A CB -0.530 18.509 19.000 0.065 0.000 0.815 71 A HN 0.169 nan 8.150 nan 0.000 0.443 72 N N 0.286 119.025 118.700 0.065 0.000 2.025 72 N HA -0.201 4.542 4.740 0.007 0.000 0.194 72 N C 1.631 177.206 175.510 0.109 0.000 1.044 72 N CA 2.026 55.159 53.050 0.138 0.000 0.851 72 N CB -0.337 38.259 38.487 0.181 0.000 1.036 72 N HN 0.507 nan 8.380 nan 0.000 0.422 73 K N 0.094 120.535 120.400 0.067 0.000 2.034 73 K HA -0.193 4.131 4.320 0.007 0.000 0.214 73 K C 2.571 179.193 176.600 0.038 0.000 1.051 73 K CA 2.707 59.013 56.287 0.032 0.000 0.931 73 K CB -0.243 32.255 32.500 -0.003 0.000 0.715 73 K HN 0.309 nan 8.250 nan 0.000 0.446 74 R N 0.607 121.137 120.500 0.051 0.000 2.090 74 R HA -0.054 4.290 4.340 0.007 0.000 0.228 74 R C 2.262 178.617 176.300 0.092 0.000 1.110 74 R CA 2.000 58.152 56.100 0.087 0.000 0.973 74 R CB -1.657 28.741 30.300 0.164 0.000 0.869 74 R HN 0.273 nan 8.270 nan 0.000 0.440 75 T N 0.394 115.013 114.554 0.107 0.000 2.821 75 T HA 0.016 4.370 4.350 0.007 0.000 0.267 75 T C 2.383 177.137 174.700 0.091 0.000 1.046 75 T CA 1.390 63.561 62.100 0.118 0.000 1.139 75 T CB -0.345 68.635 68.868 0.187 0.000 0.871 75 T HN 0.648 nan 8.240 nan 0.000 0.454 76 A N 1.080 123.945 122.820 0.075 0.000 1.872 76 A HA 0.087 4.411 4.320 0.007 0.000 0.214 76 A C 2.215 179.818 177.584 0.031 0.000 1.187 76 A CA 0.973 53.037 52.037 0.045 0.000 0.614 76 A CB -0.762 18.251 19.000 0.022 0.000 0.826 76 A HN 0.376 nan 8.150 nan 0.000 0.442 77 L N 0.559 121.801 121.223 0.031 0.000 2.017 77 L HA -0.164 4.180 4.340 0.007 0.000 0.208 77 L C 1.854 178.745 176.870 0.035 0.000 1.073 77 L CA 2.169 57.026 54.840 0.029 0.000 0.745 77 L CB -0.788 41.289 42.059 0.029 0.000 0.894 77 L HN 0.329 nan 8.230 nan 0.000 0.432 78 N N -0.530 118.198 118.700 0.046 0.000 2.205 78 N HA -0.177 4.567 4.740 0.007 0.000 0.186 78 N C 2.038 177.577 175.510 0.049 0.000 1.015 78 N CA 1.509 54.585 53.050 0.043 0.000 0.862 78 N CB -0.475 38.044 38.487 0.053 0.000 0.986 78 N HN 0.628 nan 8.380 nan 0.000 0.429 79 S N 0.093 115.828 115.700 0.058 0.000 2.387 79 S HA 0.085 4.559 4.470 0.007 0.000 0.226 79 S C 2.112 176.765 174.600 0.087 0.000 1.026 79 S CA 0.844 59.086 58.200 0.070 0.000 0.972 79 S CB -0.293 62.944 63.200 0.062 0.000 0.814 79 S HN 0.302 nan 8.310 nan 0.000 0.477 80 A N 1.710 124.569 122.820 0.064 0.000 1.902 80 A HA 0.099 4.423 4.320 0.007 0.000 0.217 80 A C 2.210 179.853 177.584 0.099 0.000 1.181 80 A CA 1.501 53.584 52.037 0.077 0.000 0.623 80 A CB -0.759 18.267 19.000 0.042 0.000 0.818 80 A HN 0.479 nan 8.150 nan 0.000 0.443 81 L N -0.620 120.624 121.223 0.036 0.000 2.072 81 L HA -0.008 4.336 4.340 0.007 0.000 0.205 81 L C 2.401 179.253 176.870 -0.029 0.000 1.079 81 L CA 1.044 55.860 54.840 -0.040 0.000 0.752 81 L CB -0.989 41.027 42.059 -0.071 0.000 0.906 81 L HN 0.376 nan 8.230 nan 0.000 0.436 82 L N -1.309 119.924 121.223 0.017 0.000 2.013 82 L HA -0.307 4.037 4.340 0.007 0.000 0.212 82 L C 2.588 179.477 176.870 0.031 0.000 1.073 82 L CA 1.979 56.831 54.840 0.020 0.000 0.753 82 L CB -0.554 41.535 42.059 0.049 0.000 0.890 82 L HN 0.288 nan 8.230 nan 0.000 0.432 83 F N 0.535 120.464 119.950 -0.035 0.000 2.120 83 F HA -0.283 4.249 4.527 0.008 0.000 0.300 83 F C 2.245 178.006 175.800 -0.065 0.000 1.095 83 F CA 1.697 59.671 58.000 -0.044 0.000 1.249 83 F CB -0.271 38.710 39.000 -0.033 0.000 0.995 83 F HN -0.011 nan 8.300 nan 0.000 0.480 84 L N -0.259 120.880 121.223 -0.140 0.000 2.093 84 L HA -0.149 4.195 4.340 0.007 0.000 0.208 84 L C 2.694 179.420 176.870 -0.240 0.000 1.085 84 L CA 1.234 55.937 54.840 -0.228 0.000 0.755 84 L CB -0.626 41.373 42.059 -0.100 0.000 0.904 84 L HN 0.037 nan 8.230 nan 0.000 0.435 85 R N -0.427 119.966 120.500 -0.178 0.000 2.081 85 R HA -0.104 4.240 4.340 0.007 0.000 0.235 85 R C 2.399 178.604 176.300 -0.158 0.000 1.131 85 R CA 1.001 57.014 56.100 -0.145 0.000 0.960 85 R CB -0.155 30.084 30.300 -0.101 0.000 0.856 85 R HN 0.209 nan 8.270 nan 0.000 0.436 86 R N 0.359 120.744 120.500 -0.191 0.000 2.193 86 R HA -0.064 4.280 4.340 0.007 0.000 0.229 86 R C 0.622 176.780 176.300 -0.237 0.000 1.110 86 R CA 1.136 57.124 56.100 -0.186 0.000 0.988 86 R CB -0.378 29.818 30.300 -0.174 0.000 0.871 86 R HN 0.317 nan 8.270 nan 0.000 0.458 87 N N -1.107 117.392 118.700 -0.336 0.000 2.238 87 N HA 0.136 4.880 4.740 0.007 0.000 0.222 87 N C 0.380 175.771 175.510 -0.198 0.000 1.133 87 N CA 0.536 53.397 53.050 -0.315 0.000 0.854 87 N CB 1.386 39.566 38.487 -0.512 0.000 1.041 87 N HN 0.271 nan 8.380 nan 0.000 0.510 88 G N -0.451 108.257 108.800 -0.153 0.000 2.157 88 G HA2 -0.245 3.719 3.960 0.007 0.000 0.239 88 G HA3 -0.245 3.719 3.960 0.007 0.000 0.239 88 G C -0.135 174.720 174.900 -0.074 0.000 0.982 88 G CA -0.189 44.854 45.100 -0.096 0.000 0.650 88 G HN 0.156 nan 8.290 nan 0.000 0.527 89 V N 2.050 121.907 119.914 -0.095 0.000 2.498 89 V HA 0.343 4.467 4.120 0.007 0.000 0.279 89 V C 0.833 176.884 176.094 -0.072 0.000 1.048 89 V CA -0.481 61.780 62.300 -0.064 0.000 0.967 89 V CB 1.642 33.422 31.823 -0.072 0.000 0.988 89 V HN 0.409 nan 8.190 nan 0.000 0.473 90 Q N 3.195 122.990 119.800 -0.009 0.000 2.313 90 Q HA 0.398 4.742 4.340 0.007 0.000 0.266 90 Q C -0.303 175.662 176.000 -0.058 0.000 0.989 90 Q CA -0.129 55.685 55.803 0.018 0.000 0.890 90 Q CB 1.662 30.466 28.738 0.110 0.000 1.200 90 Q HN 0.746 nan 8.270 nan 0.000 0.396 91 V N 0.097 119.907 119.914 -0.173 0.000 2.960 91 V HA 0.877 5.001 4.120 0.007 0.000 0.315 91 V C -0.781 175.258 176.094 -0.091 0.000 1.087 91 V CA -0.926 61.032 62.300 -0.571 0.000 0.982 91 V CB 1.503 32.889 31.823 -0.727 0.000 1.039 91 V HN 0.680 nan 8.190 nan 0.000 0.437 92 F N -0.640 119.296 119.950 -0.023 0.000 2.686 92 F HA 0.748 5.280 4.527 0.008 0.000 0.311 92 F C -0.754 175.145 175.800 0.165 0.000 1.128 92 F CA -1.213 56.844 58.000 0.095 0.000 0.946 92 F CB 0.870 39.945 39.000 0.125 0.000 1.336 92 F HN 0.663 nan 8.300 nan 0.000 0.457 93 D N 1.025 121.590 120.400 0.275 0.000 2.424 93 D HA 0.417 5.061 4.640 0.007 0.000 0.244 93 D C -0.742 175.701 176.300 0.239 0.000 1.134 93 D CA 0.742 54.850 54.000 0.180 0.000 0.881 93 D CB 1.175 42.056 40.800 0.137 0.000 1.191 93 D HN 0.809 nan 8.370 nan 0.000 0.445 94 S N 2.527 118.307 115.700 0.133 0.000 2.549 94 S HA 0.491 4.965 4.470 0.007 0.000 0.280 94 S C -2.084 172.553 174.600 0.061 0.000 1.109 94 S CA -1.345 56.924 58.200 0.115 0.000 0.905 94 S CB 1.760 64.987 63.200 0.044 0.000 1.081 94 S HN 0.377 nan 8.310 nan 0.000 0.477 95 P HA -0.022 nan 4.420 nan 0.000 0.221 95 P C 0.927 178.236 177.300 0.014 0.000 1.150 95 P CA 0.849 63.969 63.100 0.033 0.000 0.800 95 P CB 0.178 31.897 31.700 0.031 0.000 0.787 96 E N -0.027 120.175 120.200 0.002 0.000 2.160 96 E HA -0.139 4.215 4.350 0.007 0.000 0.195 96 E C 2.066 178.657 176.600 -0.016 0.000 0.991 96 E CA 0.814 57.205 56.400 -0.016 0.000 0.810 96 E CB -0.587 29.091 29.700 -0.037 0.000 0.742 96 E HN 0.220 nan 8.360 nan 0.000 0.466 97 L N -0.098 121.120 121.223 -0.008 0.000 2.131 97 L HA -0.201 4.143 4.340 0.007 0.000 0.210 97 L C 2.497 179.365 176.870 -0.003 0.000 1.092 97 L CA 0.926 55.764 54.840 -0.002 0.000 0.759 97 L CB -0.484 41.587 42.059 0.020 0.000 0.903 97 L HN 0.185 nan 8.230 nan 0.000 0.435 98 A N -0.166 122.655 122.820 0.000 0.000 1.898 98 A HA -0.201 4.123 4.320 0.007 0.000 0.216 98 A C 1.954 179.527 177.584 -0.018 0.000 1.181 98 A CA 1.832 53.867 52.037 -0.004 0.000 0.620 98 A CB -0.391 18.611 19.000 0.003 0.000 0.819 98 A HN 0.329 nan 8.150 nan 0.000 0.442 99 D N -0.656 119.732 120.400 -0.020 0.000 2.234 99 D HA -0.050 4.594 4.640 0.007 0.000 0.205 99 D C 1.791 178.068 176.300 -0.038 0.000 0.962 99 D CA 0.613 54.597 54.000 -0.028 0.000 0.855 99 D CB -0.180 40.606 40.800 -0.023 0.000 0.951 99 D HN 0.311 nan 8.370 nan 0.000 0.500 100 L N 0.923 122.125 121.223 -0.035 0.000 2.012 100 L HA -0.156 4.188 4.340 0.007 0.000 0.210 100 L C 2.183 179.017 176.870 -0.059 0.000 1.073 100 L CA 1.694 56.508 54.840 -0.042 0.000 0.748 100 L CB -0.822 41.217 42.059 -0.033 0.000 0.891 100 L HN -0.063 nan 8.230 nan 0.000 0.431 101 T N -0.896 113.623 114.554 -0.058 0.000 2.737 101 T HA -0.147 4.207 4.350 0.007 0.000 0.265 101 T C 1.918 176.530 174.700 -0.147 0.000 1.038 101 T CA 1.826 63.876 62.100 -0.084 0.000 1.144 101 T CB -0.501 68.335 68.868 -0.054 0.000 0.866 101 T HN 0.370 nan 8.240 nan 0.000 0.434 102 V N 0.885 120.725 119.914 -0.124 0.000 2.295 102 V HA 0.025 4.149 4.120 0.007 0.000 0.246 102 V C 2.715 178.701 176.094 -0.179 0.000 1.049 102 V CA 1.890 64.093 62.300 -0.161 0.000 1.024 102 V CB -1.726 30.058 31.823 -0.064 0.000 0.648 102 V HN 0.458 nan 8.190 nan 0.000 0.447 103 G N 0.003 108.736 108.800 -0.112 0.000 2.418 103 G HA2 -0.125 3.839 3.960 0.007 0.000 0.217 103 G HA3 -0.125 3.839 3.960 0.007 0.000 0.217 103 G C 1.719 176.553 174.900 -0.110 0.000 1.158 103 G CA 1.318 46.365 45.100 -0.089 0.000 0.771 103 G HN 0.846 nan 8.290 nan 0.000 0.545 104 A N 1.210 123.955 122.820 -0.126 0.000 1.898 104 A HA 0.312 4.636 4.320 0.007 0.000 0.216 104 A C 2.834 180.304 177.584 -0.189 0.000 1.181 104 A CA 2.148 54.110 52.037 -0.125 0.000 0.620 104 A CB -0.839 18.099 19.000 -0.104 0.000 0.819 104 A HN 0.788 nan 8.150 nan 0.000 0.442 105 A N -0.207 122.412 122.820 -0.334 0.000 1.908 105 A HA -0.144 4.180 4.320 0.007 0.000 0.218 105 A C 2.356 179.679 177.584 -0.435 0.000 1.181 105 A CA 2.594 54.280 52.037 -0.584 0.000 0.627 105 A CB -1.302 16.914 19.000 -1.307 0.000 0.818 105 A HN 0.808 nan 8.150 nan 0.000 0.445 106 T N -4.714 109.668 114.554 -0.287 0.000 3.081 106 T HA 0.392 4.746 4.350 0.007 0.000 0.255 106 T C 1.431 176.125 174.700 -0.010 0.000 1.113 106 T CA 1.100 63.183 62.100 -0.028 0.000 1.082 106 T CB 0.116 69.004 68.868 0.033 0.000 0.939 106 T HN 1.753 nan 8.240 nan 0.000 0.506 107 G N 1.548 110.317 108.800 -0.052 0.000 2.157 107 G HA2 -0.265 3.699 3.960 0.007 0.000 0.248 107 G HA3 -0.265 3.699 3.960 0.007 0.000 0.248 107 G C 0.737 175.624 174.900 -0.023 0.000 0.979 107 G CA 0.317 45.400 45.100 -0.029 0.000 0.650 107 G HN 0.544 nan 8.290 nan 0.000 0.529 108 E N -0.337 119.846 120.200 -0.028 0.000 2.072 108 E HA 0.009 4.363 4.350 0.007 0.000 0.191 108 E C 1.248 177.833 176.600 -0.025 0.000 0.985 108 E CA 0.815 57.203 56.400 -0.021 0.000 0.801 108 E CB 0.290 29.977 29.700 -0.021 0.000 0.750 108 E HN 0.666 nan 8.360 nan 0.000 0.452 109 I N 2.203 122.751 120.570 -0.036 0.000 2.354 109 I HA 0.041 4.215 4.170 0.007 0.000 0.292 109 I C 0.511 176.607 176.117 -0.035 0.000 0.989 109 I CA -0.698 60.582 61.300 -0.034 0.000 1.188 109 I CB 1.632 39.607 38.000 -0.041 0.000 1.342 109 I HN -0.072 nan 8.210 nan 0.000 0.457 110 S N 4.608 120.292 115.700 -0.027 0.000 2.593 110 S HA 0.076 4.549 4.470 0.007 0.000 0.269 110 S C 1.144 175.728 174.600 -0.028 0.000 1.334 110 S CA -0.668 57.517 58.200 -0.025 0.000 1.015 110 S CB 1.742 64.932 63.200 -0.018 0.000 0.912 110 S HN 0.552 nan 8.310 nan 0.000 0.541 111 V N 2.204 122.102 119.914 -0.028 0.000 2.317 111 V HA -0.199 3.925 4.120 0.007 0.000 0.251 111 V C 2.354 178.435 176.094 -0.022 0.000 1.065 111 V CA 2.819 65.102 62.300 -0.028 0.000 1.049 111 V CB -1.121 30.685 31.823 -0.028 0.000 0.651 111 V HN 1.011 nan 8.190 nan 0.000 0.450 112 S N -0.686 115.004 115.700 -0.017 0.000 2.402 112 S HA -0.162 4.312 4.470 0.007 0.000 0.229 112 S C 2.109 176.701 174.600 -0.013 0.000 1.021 112 S CA 1.621 59.814 58.200 -0.012 0.000 0.974 112 S CB -0.305 62.889 63.200 -0.009 0.000 0.800 112 S HN 0.799 nan 8.310 nan 0.000 0.484 113 S N 0.852 116.542 115.700 -0.017 0.000 2.383 113 S HA -0.062 4.412 4.470 0.007 0.000 0.227 113 S C 1.853 176.440 174.600 -0.022 0.000 1.026 113 S CA 1.117 59.306 58.200 -0.019 0.000 0.981 113 S CB -0.273 62.915 63.200 -0.021 0.000 0.818 113 S HN 0.300 nan 8.310 nan 0.000 0.472 114 V N 2.138 122.039 119.914 -0.023 0.000 2.307 114 V HA -0.069 4.055 4.120 0.007 0.000 0.245 114 V C 2.964 179.051 176.094 -0.012 0.000 1.045 114 V CA 1.672 63.959 62.300 -0.023 0.000 1.024 114 V CB -1.416 30.391 31.823 -0.026 0.000 0.651 114 V HN 0.613 nan 8.190 nan 0.000 0.449 115 A N 0.143 122.959 122.820 -0.007 0.000 1.908 115 A HA -0.324 4.000 4.320 0.007 0.000 0.218 115 A C 2.037 179.623 177.584 0.004 0.000 1.181 115 A CA 2.342 54.383 52.037 0.006 0.000 0.627 115 A CB -0.715 18.288 19.000 0.006 0.000 0.818 115 A HN 0.607 nan 8.150 nan 0.000 0.445 116 D N -1.407 118.989 120.400 -0.007 0.000 2.178 116 D HA -0.080 4.564 4.640 0.007 0.000 0.202 116 D C 1.877 178.161 176.300 -0.027 0.000 0.974 116 D CA 1.710 55.703 54.000 -0.011 0.000 0.841 116 D CB -0.115 40.678 40.800 -0.012 0.000 0.953 116 D HN 0.337 nan 8.370 nan 0.000 0.478 117 T N -0.177 114.355 114.554 -0.036 0.000 2.821 117 T HA -0.045 4.309 4.350 0.007 0.000 0.267 117 T C 1.933 176.572 174.700 -0.102 0.000 1.046 117 T CA 0.705 62.766 62.100 -0.065 0.000 1.139 117 T CB -0.112 68.719 68.868 -0.061 0.000 0.871 117 T HN 0.156 nan 8.240 nan 0.000 0.454 118 L N 0.283 121.475 121.223 -0.052 0.000 2.072 118 L HA 0.074 4.418 4.340 0.007 0.000 0.205 118 L C 2.780 179.645 176.870 -0.009 0.000 1.079 118 L CA 1.027 55.855 54.840 -0.020 0.000 0.752 118 L CB -0.426 41.694 42.059 0.102 0.000 0.906 118 L HN 0.104 nan 8.230 nan 0.000 0.436 119 R N 0.624 121.132 120.500 0.012 0.000 2.105 119 R HA -0.215 4.129 4.340 0.007 0.000 0.239 119 R C 2.478 178.772 176.300 -0.010 0.000 1.135 119 R CA 1.590 57.703 56.100 0.023 0.000 0.967 119 R CB -0.139 30.174 30.300 0.022 0.000 0.861 119 R HN 0.241 nan 8.270 nan 0.000 0.442 120 R N -0.175 120.295 120.500 -0.050 0.000 2.073 120 R HA -0.102 4.242 4.340 0.007 0.000 0.229 120 R C 1.717 177.965 176.300 -0.087 0.000 1.120 120 R CA 1.123 57.191 56.100 -0.053 0.000 0.967 120 R CB -0.144 30.124 30.300 -0.053 0.000 0.862 120 R HN 0.183 nan 8.270 nan 0.000 0.436 121 L N -0.278 120.806 121.223 -0.232 0.000 2.095 121 L HA -0.036 4.308 4.340 0.007 0.000 0.204 121 L C 1.430 178.139 176.870 -0.268 0.000 1.080 121 L CA 1.706 56.304 54.840 -0.404 0.000 0.759 121 L CB -0.536 40.920 42.059 -1.004 0.000 0.914 121 L HN 0.250 nan 8.230 nan 0.000 0.439 122 Y N -1.904 118.395 120.300 -0.001 0.000 2.430 122 Y HA 0.398 4.952 4.550 0.006 0.000 0.248 122 Y C 1.517 177.449 175.900 0.054 0.000 1.108 122 Y CA -0.267 57.845 58.100 0.021 0.000 1.264 122 Y CB 0.132 38.540 38.460 -0.085 0.000 1.172 122 Y HN 0.082 nan 8.280 nan 0.000 0.520 123 G N 0.023 108.916 108.800 0.155 0.000 2.557 123 G HA2 0.397 4.361 3.960 0.007 0.000 0.292 123 G HA3 0.397 4.361 3.960 0.007 0.000 0.292 123 G C -0.839 174.112 174.900 0.085 0.000 1.237 123 G CA -0.366 44.797 45.100 0.105 0.000 0.978 123 G HN 0.013 nan 8.290 nan 0.000 0.498 124 S N -1.345 114.391 115.700 0.060 0.000 2.677 124 S HA 0.744 5.218 4.470 0.007 0.000 0.283 124 S C -0.306 174.314 174.600 0.033 0.000 1.159 124 S CA 0.451 58.679 58.200 0.047 0.000 1.001 124 S CB 0.729 63.956 63.200 0.045 0.000 1.032 124 S HN 2.007 nan 8.310 nan 0.000 0.487 125 A N 0.000 122.836 122.820 0.026 0.000 2.254 125 A HA 0.000 4.324 4.320 0.007 0.000 0.244 125 A CA 0.000 52.052 52.037 0.025 0.000 0.836 125 A CB 0.000 19.015 19.000 0.025 0.000 0.831 125 A HN 0.000 nan 8.150 nan 0.000 0.486