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 3d53_1_D DATA FIRST_RESID 2 DATA SEQUENCE FIKKIKAKAN NNEINVIIEI PMNSGPIKYE FDKESGALFV DRFMQTTMSY DATA SEQUENCE PCNYGFIPDT LSNDGDPVDV LVVAHHPVVP GSVIKCRAIG VLMMEDESGL DATA SEQUENCE DEKIIAVPTS KLDITFDHIK ELDDLCEMLK KRIVHFFEHY KDLEKGKWVK DATA SEQUENCE VTGWGDKVKA ETLIKEGIDR N VARS RESID RESNAME ATOMNAME SS_SHIFT SHIFT RC_SHIFT HM_SHIFT EF_SHIFT SIGMA FORMAT %4d %4s %4s %9.3f %9.3f %9.3f %9.3f %9.3f %9.3f 2 F HA 0.000 nan 4.527 nan 0.000 0.279 2 F C 0.000 175.744 175.800 -0.093 0.000 0.967 2 F CA 0.000 57.961 58.000 -0.066 0.000 1.383 2 F CB 0.000 38.955 39.000 -0.075 0.000 1.145 3 I N 2.367 122.495 120.570 -0.736 0.000 2.236 3 I HA -0.264 3.514 4.170 -0.654 0.000 0.249 3 I C 1.558 177.577 176.117 -0.164 0.000 1.102 3 I CA 1.954 62.972 61.300 -0.469 0.000 1.365 3 I CB -0.497 37.213 38.000 -0.483 0.000 1.051 3 I HN 0.224 nan 8.210 nan 0.000 0.420 4 K N 0.394 120.717 120.400 -0.129 0.000 2.504 4 K HA -0.004 3.923 4.320 -0.654 0.000 0.199 4 K C 1.236 177.821 176.600 -0.025 0.000 1.028 4 K CA 0.234 56.486 56.287 -0.058 0.000 1.164 4 K CB 0.192 32.660 32.500 -0.052 0.000 0.877 4 K HN 0.068 nan 8.250 nan 0.000 0.508 5 K N 0.504 120.898 120.400 -0.011 0.000 2.477 5 K HA 0.269 4.196 4.320 -0.654 0.000 0.208 5 K C -0.504 176.105 176.600 0.015 0.000 1.117 5 K CA -0.017 56.277 56.287 0.012 0.000 1.039 5 K CB 0.807 33.328 32.500 0.035 0.000 0.937 5 K HN -0.041 nan 8.250 nan 0.000 0.570 6 I N 2.121 122.697 120.570 0.009 0.000 2.377 6 I HA 0.245 4.022 4.170 -0.654 0.000 0.293 6 I C -0.203 175.907 176.117 -0.011 0.000 0.987 6 I CA -0.907 60.394 61.300 0.001 0.000 1.185 6 I CB 1.677 39.678 38.000 0.002 0.000 1.341 6 I HN -0.117 nan 8.210 nan 0.000 0.455 7 K N 3.612 124.004 120.400 -0.013 0.000 2.219 7 K HA 0.319 4.246 4.320 -0.654 0.000 0.258 7 K C 0.991 177.580 176.600 -0.019 0.000 1.008 7 K CA -0.177 56.102 56.287 -0.013 0.000 0.928 7 K CB 0.810 33.302 32.500 -0.012 0.000 0.983 7 K HN 0.751 nan 8.250 nan 0.000 0.484 8 A N 2.618 125.431 122.820 -0.012 0.000 1.898 8 A HA -0.096 3.831 4.320 -0.654 0.000 0.216 8 A C 0.251 177.822 177.584 -0.022 0.000 1.181 8 A CA 1.314 53.342 52.037 -0.014 0.000 0.620 8 A CB 0.010 19.009 19.000 -0.001 0.000 0.819 8 A HN 0.620 nan 8.150 nan 0.000 0.442 9 K N -1.666 118.723 120.400 -0.018 0.000 2.397 9 K HA 0.596 4.523 4.320 -0.654 0.000 0.253 9 K C 0.384 176.973 176.600 -0.018 0.000 0.932 9 K CA 0.137 56.413 56.287 -0.019 0.000 0.795 9 K CB 2.019 34.511 32.500 -0.013 0.000 1.159 9 K HN 0.108 nan 8.250 nan 0.000 0.424 10 A N 2.971 125.778 122.820 -0.021 0.000 1.975 10 A HA -0.022 3.906 4.320 -0.654 0.000 0.215 10 A C 0.520 178.095 177.584 -0.015 0.000 1.170 10 A CA 1.021 53.046 52.037 -0.019 0.000 0.656 10 A CB -0.308 18.678 19.000 -0.023 0.000 0.821 10 A HN 0.899 nan 8.150 nan 0.000 0.449 11 N N -2.866 115.826 118.700 -0.014 0.000 2.934 11 N HA 0.093 4.440 4.740 -0.654 0.000 0.253 11 N C -0.782 174.723 175.510 -0.009 0.000 1.466 11 N CA -0.678 52.365 53.050 -0.011 0.000 0.858 11 N CB 0.196 38.677 38.487 -0.010 0.000 1.459 11 N HN -0.125 nan 8.380 nan 0.000 0.532 12 N N 0.371 119.067 118.700 -0.007 0.000 2.258 12 N HA -0.122 4.226 4.740 -0.654 0.000 0.187 12 N C 0.356 175.863 175.510 -0.005 0.000 1.012 12 N CA 1.309 54.356 53.050 -0.005 0.000 0.870 12 N CB -0.454 38.032 38.487 -0.002 0.000 0.977 12 N HN 0.490 nan 8.380 nan 0.000 0.434 13 N N 0.410 119.105 118.700 -0.007 0.000 2.236 13 N HA 0.001 4.349 4.740 -0.654 0.000 0.196 13 N C -0.103 175.400 175.510 -0.012 0.000 1.114 13 N CA 0.183 53.229 53.050 -0.007 0.000 0.859 13 N CB 0.681 39.165 38.487 -0.005 0.000 0.982 13 N HN 0.537 nan 8.380 nan 0.000 0.493 14 E N 0.547 120.737 120.200 -0.016 0.000 2.392 14 E HA 0.597 4.555 4.350 -0.654 0.000 0.269 14 E C -0.764 175.820 176.600 -0.027 0.000 0.924 14 E CA -0.969 55.417 56.400 -0.024 0.000 0.784 14 E CB 1.464 31.147 29.700 -0.028 0.000 1.292 14 E HN 0.106 nan 8.360 nan 0.000 0.447 15 I N -0.373 120.175 120.570 -0.036 0.000 2.608 15 I HA 0.598 4.375 4.170 -0.654 0.000 0.295 15 I C -0.859 175.223 176.117 -0.059 0.000 1.049 15 I CA -1.296 59.979 61.300 -0.041 0.000 1.063 15 I CB 2.031 40.008 38.000 -0.038 0.000 1.248 15 I HN 0.254 nan 8.210 nan 0.000 0.424 16 N N 4.398 123.059 118.700 -0.064 0.000 2.444 16 N HA 0.387 4.734 4.740 -0.654 0.000 0.271 16 N C -0.831 174.603 175.510 -0.126 0.000 1.069 16 N CA -0.299 52.698 53.050 -0.087 0.000 0.965 16 N CB 2.261 40.701 38.487 -0.079 0.000 1.092 16 N HN 0.449 nan 8.380 nan 0.000 0.476 17 V N 3.990 123.815 119.914 -0.149 0.000 2.350 17 V HA 0.361 4.088 4.120 -0.654 0.000 0.285 17 V C 0.561 176.502 176.094 -0.255 0.000 1.014 17 V CA -0.719 61.456 62.300 -0.207 0.000 0.831 17 V CB 0.953 32.681 31.823 -0.158 0.000 1.000 17 V HN 0.499 nan 8.190 nan 0.000 0.433 18 I N 5.812 126.117 120.570 -0.442 0.000 2.452 18 I HA 0.183 3.961 4.170 -0.654 0.000 0.287 18 I C -0.081 175.861 176.117 -0.293 0.000 1.079 18 I CA -0.076 60.969 61.300 -0.425 0.000 1.387 18 I CB 0.640 38.175 38.000 -0.775 0.000 1.404 18 I HN 0.359 nan 8.210 nan 0.000 0.522 19 I N 7.313 127.839 120.570 -0.074 0.000 2.441 19 I HA 0.115 3.892 4.170 -0.654 0.000 0.287 19 I C 1.113 177.320 176.117 0.151 0.000 1.049 19 I CA 0.348 61.649 61.300 0.002 0.000 1.381 19 I CB 0.980 38.977 38.000 -0.005 0.000 1.409 19 I HN 0.716 nan 8.210 nan 0.000 0.523 20 E N 4.984 125.272 120.200 0.147 0.000 2.207 20 E HA 0.274 4.231 4.350 -0.654 0.000 0.197 20 E C -0.189 176.492 176.600 0.135 0.000 0.914 20 E CA 0.454 56.968 56.400 0.190 0.000 0.914 20 E CB 0.595 30.477 29.700 0.304 0.000 0.893 20 E HN 0.451 nan 8.360 nan 0.000 0.479 21 I N 2.739 123.377 120.570 0.114 0.000 2.411 21 I HA 0.281 4.058 4.170 -0.654 0.000 0.284 21 I C -2.574 173.530 176.117 -0.022 0.000 1.012 21 I CA -2.591 58.709 61.300 -0.000 0.000 1.119 21 I CB 1.733 39.500 38.000 -0.390 0.000 1.261 21 I HN -0.208 nan 8.210 nan 0.000 0.448 22 P HA 0.095 nan 4.420 nan 0.000 0.269 22 P C -0.294 177.030 177.300 0.040 0.000 1.215 22 P CA -0.431 62.691 63.100 0.037 0.000 0.780 22 P CB 0.459 32.190 31.700 0.051 0.000 0.898 23 M N 0.405 120.035 119.600 0.051 0.000 2.248 23 M HA 0.184 4.271 4.480 -0.654 0.000 0.337 23 M C 0.077 176.410 176.300 0.055 0.000 1.121 23 M CA 0.249 55.580 55.300 0.051 0.000 1.155 23 M CB -0.220 32.404 32.600 0.040 0.000 1.514 23 M HN 0.201 nan 8.290 nan 0.000 0.452 24 N N 1.293 120.019 118.700 0.043 0.000 2.714 24 N HA -0.145 4.202 4.740 -0.654 0.000 0.252 24 N C -0.952 174.599 175.510 0.069 0.000 1.014 24 N CA 1.095 54.174 53.050 0.049 0.000 0.735 24 N CB -1.250 37.263 38.487 0.044 0.000 0.924 24 N HN 0.751 nan 8.380 nan 0.000 0.540 25 S N -0.495 115.256 115.700 0.085 0.000 2.558 25 S HA 0.543 4.620 4.470 -0.654 0.000 0.238 25 S C 1.060 175.716 174.600 0.094 0.000 1.183 25 S CA -0.020 58.233 58.200 0.087 0.000 1.185 25 S CB 0.978 64.232 63.200 0.090 0.000 1.003 25 S HN 0.944 nan 8.310 nan 0.000 0.478 26 G N 3.362 112.219 108.800 0.096 0.000 2.642 26 G HA2 -0.194 3.373 3.960 -0.654 0.000 0.231 26 G HA3 -0.194 3.373 3.960 -0.654 0.000 0.231 26 G C -2.423 172.540 174.900 0.106 0.000 1.338 26 G CA -0.245 44.911 45.100 0.095 0.000 0.883 26 G HN 0.281 nan 8.290 nan 0.000 0.570 27 P HA 0.275 nan 4.420 nan 0.000 0.255 27 P C 0.645 177.941 177.300 -0.005 0.000 1.248 27 P CA 0.118 63.272 63.100 0.090 0.000 0.807 27 P CB 0.182 31.953 31.700 0.118 0.000 1.150 28 I N 1.037 121.532 120.570 -0.126 0.000 2.471 28 I HA 0.170 3.948 4.170 -0.654 0.000 0.286 28 I C 0.744 176.623 176.117 -0.397 0.000 1.079 28 I CA -0.541 60.496 61.300 -0.439 0.000 1.398 28 I CB 0.044 37.624 38.000 -0.700 0.000 1.403 28 I HN -0.074 nan 8.210 nan 0.000 0.530 29 K N 6.912 127.071 120.400 -0.401 0.000 2.367 29 K HA 0.402 4.330 4.320 -0.654 0.000 0.263 29 K C -1.436 174.981 176.600 -0.306 0.000 1.000 29 K CA -0.401 55.763 56.287 -0.205 0.000 0.891 29 K CB 0.746 33.257 32.500 0.018 0.000 1.117 29 K HN 0.304 nan 8.250 nan 0.000 0.443 30 Y N 1.575 121.840 120.300 -0.059 0.000 2.453 30 Y HA 0.419 4.566 4.550 -0.672 0.000 0.326 30 Y C -0.057 175.843 175.900 0.001 0.000 1.186 30 Y CA -0.661 57.400 58.100 -0.065 0.000 1.200 30 Y CB 1.827 40.210 38.460 -0.129 0.000 1.247 30 Y HN 0.555 nan 8.280 nan 0.000 0.482 31 E N 1.110 121.414 120.200 0.174 0.000 2.335 31 E HA 0.352 4.309 4.350 -0.654 0.000 0.280 31 E C -1.876 174.776 176.600 0.088 0.000 0.918 31 E CA -0.719 55.776 56.400 0.158 0.000 0.765 31 E CB 1.190 30.982 29.700 0.154 0.000 1.218 31 E HN 0.451 nan 8.360 nan 0.000 0.425 32 F N 2.352 122.425 119.950 0.205 0.000 2.504 32 F HA 0.095 4.200 4.527 -0.704 0.000 0.369 32 F C 0.798 176.633 175.800 0.058 0.000 1.082 32 F CA 0.131 58.227 58.000 0.160 0.000 1.216 32 F CB 0.508 39.621 39.000 0.188 0.000 1.108 32 F HN 0.371 nan 8.300 nan 0.000 0.554 33 D N 3.111 123.679 120.400 0.280 0.000 2.317 33 D HA 0.107 4.355 4.640 -0.654 0.000 0.252 33 D C 0.777 177.134 176.300 0.094 0.000 1.174 33 D CA -0.117 53.942 54.000 0.099 0.000 0.866 33 D CB 1.134 41.965 40.800 0.052 0.000 1.127 33 D HN 0.311 nan 8.370 nan 0.000 0.467 34 K N 2.099 122.493 120.400 -0.009 0.000 2.211 34 K HA -0.046 3.882 4.320 -0.654 0.000 0.203 34 K C 1.524 178.109 176.600 -0.025 0.000 1.050 34 K CA 0.991 57.251 56.287 -0.045 0.000 0.945 34 K CB 0.177 32.617 32.500 -0.101 0.000 0.732 34 K HN 0.523 nan 8.250 nan 0.000 0.451 35 E N -0.437 119.754 120.200 -0.014 0.000 2.028 35 E HA -0.116 3.842 4.350 -0.654 0.000 0.190 35 E C 1.911 178.527 176.600 0.027 0.000 0.984 35 E CA 1.589 57.986 56.400 -0.005 0.000 0.800 35 E CB -0.015 29.676 29.700 -0.014 0.000 0.758 35 E HN 0.360 nan 8.360 nan 0.000 0.448 36 S N -0.806 114.937 115.700 0.071 0.000 2.458 36 S HA 0.122 4.199 4.470 -0.654 0.000 0.223 36 S C 1.785 176.450 174.600 0.107 0.000 1.019 36 S CA 0.635 58.900 58.200 0.109 0.000 0.937 36 S CB 0.466 63.781 63.200 0.192 0.000 0.788 36 S HN 0.400 nan 8.310 nan 0.000 0.511 37 G N 1.143 110.014 108.800 0.119 0.000 2.179 37 G HA2 -0.129 3.439 3.960 -0.654 0.000 0.260 37 G HA3 -0.129 3.439 3.960 -0.654 0.000 0.260 37 G C 0.241 175.305 174.900 0.275 0.000 0.977 37 G CA 0.110 45.265 45.100 0.092 0.000 0.641 37 G HN 1.282 nan 8.290 nan 0.000 0.533 38 A N -0.395 122.607 122.820 0.304 0.000 2.340 38 A HA 0.755 4.683 4.320 -0.654 0.000 0.268 38 A C 0.210 177.937 177.584 0.238 0.000 1.100 38 A CA -0.137 52.052 52.037 0.255 0.000 0.803 38 A CB 0.957 20.028 19.000 0.118 0.000 1.043 38 A HN 1.359 nan 8.150 nan 0.000 0.488 39 L N 2.319 123.496 121.223 -0.078 0.000 2.283 39 L HA 0.521 4.468 4.340 -0.654 0.000 0.287 39 L C -1.131 175.649 176.870 -0.150 0.000 1.073 39 L CA 0.193 54.791 54.840 -0.403 0.000 0.822 39 L CB -0.439 41.200 42.059 -0.700 0.000 1.186 39 L HN 0.534 nan 8.230 nan 0.000 0.436 40 F N 3.788 123.690 119.950 -0.079 0.000 2.397 40 F HA 0.409 4.538 4.527 -0.663 0.000 0.331 40 F C 0.261 176.099 175.800 0.064 0.000 1.090 40 F CA -0.422 57.585 58.000 0.012 0.000 1.065 40 F CB 1.490 40.497 39.000 0.012 0.000 1.184 40 F HN 0.054 nan 8.300 nan 0.000 0.499 41 V N 3.134 123.154 119.914 0.176 0.000 2.470 41 V HA -0.006 3.721 4.120 -0.654 0.000 0.276 41 V C 0.438 176.543 176.094 0.019 0.000 1.040 41 V CA 0.133 62.411 62.300 -0.035 0.000 1.008 41 V CB 1.043 32.740 31.823 -0.210 0.000 0.990 41 V HN 0.776 nan 8.190 nan 0.000 0.477 42 D N 3.761 124.131 120.400 -0.051 0.000 2.259 42 D HA 0.085 4.332 4.640 -0.654 0.000 0.216 42 D C 0.905 177.194 176.300 -0.018 0.000 0.961 42 D CA 0.776 54.779 54.000 0.005 0.000 0.878 42 D CB 0.461 41.277 40.800 0.027 0.000 1.009 42 D HN 0.552 nan 8.370 nan 0.000 0.490 43 R N -1.103 119.334 120.500 -0.105 0.000 2.604 43 R HA 0.243 4.191 4.340 -0.654 0.000 0.261 43 R C -1.584 174.625 176.300 -0.152 0.000 1.080 43 R CA -0.587 55.490 56.100 -0.038 0.000 0.917 43 R CB 0.649 30.954 30.300 0.009 0.000 1.252 43 R HN -0.150 nan 8.270 nan 0.000 0.456 44 F N 4.295 124.224 119.950 -0.035 0.000 2.335 44 F HA 0.369 4.510 4.527 -0.644 0.000 0.365 44 F C 0.763 176.557 175.800 -0.009 0.000 1.122 44 F CA -0.494 57.488 58.000 -0.030 0.000 1.151 44 F CB 1.063 40.050 39.000 -0.022 0.000 1.282 44 F HN 0.227 nan 8.300 nan 0.000 0.513 45 M N 3.201 122.877 119.600 0.126 0.000 2.249 45 M HA -0.001 4.086 4.480 -0.654 0.000 0.340 45 M C 1.108 177.462 176.300 0.090 0.000 1.166 45 M CA 0.287 55.643 55.300 0.093 0.000 1.115 45 M CB 0.685 33.348 32.600 0.105 0.000 1.606 45 M HN 0.566 nan 8.290 nan 0.000 0.448 46 Q N 0.625 120.456 119.800 0.051 0.000 2.384 46 Q HA 0.077 4.024 4.340 -0.654 0.000 0.207 46 Q C 0.863 176.883 176.000 0.032 0.000 0.904 46 Q CA 0.481 56.308 55.803 0.040 0.000 0.933 46 Q CB 0.086 28.835 28.738 0.019 0.000 1.077 46 Q HN 0.905 nan 8.270 nan 0.000 0.522 47 T N -1.352 113.220 114.554 0.031 0.000 2.771 47 T HA 0.164 4.121 4.350 -0.654 0.000 0.290 47 T C 1.266 176.000 174.700 0.056 0.000 1.005 47 T CA 0.176 62.296 62.100 0.033 0.000 0.944 47 T CB 0.762 69.642 68.868 0.021 0.000 1.147 47 T HN 0.148 nan 8.240 nan 0.000 0.534 48 T N -2.097 112.493 114.554 0.059 0.000 3.122 48 T HA 0.335 4.293 4.350 -0.654 0.000 0.250 48 T C 0.640 175.398 174.700 0.097 0.000 1.067 48 T CA -0.421 61.721 62.100 0.070 0.000 0.966 48 T CB -0.637 68.265 68.868 0.056 0.000 1.002 48 T HN 0.517 nan 8.240 nan 0.000 0.542 49 M N 2.403 122.074 119.600 0.119 0.000 2.247 49 M HA 0.514 4.601 4.480 -0.654 0.000 0.326 49 M C 0.118 176.563 176.300 0.241 0.000 1.134 49 M CA -0.453 54.961 55.300 0.190 0.000 1.136 49 M CB 1.364 34.077 32.600 0.189 0.000 1.454 49 M HN 0.354 nan 8.290 nan 0.000 0.467 50 S N -0.375 115.475 115.700 0.251 0.000 2.607 50 S HA 0.567 4.645 4.470 -0.654 0.000 0.273 50 S C -1.320 173.214 174.600 -0.109 0.000 1.148 50 S CA -1.084 57.231 58.200 0.191 0.000 0.833 50 S CB 0.724 64.002 63.200 0.130 0.000 1.130 50 S HN 0.490 nan 8.310 nan 0.000 0.470 51 Y N 2.626 122.707 120.300 -0.365 0.000 2.511 51 Y HA 0.260 4.420 4.550 -0.650 0.000 0.332 51 Y C -1.169 174.387 175.900 -0.573 0.000 1.177 51 Y CA -1.015 56.579 58.100 -0.845 0.000 1.422 51 Y CB 0.628 38.818 38.460 -0.451 0.000 1.271 51 Y HN 0.538 nan 8.280 nan 0.000 0.550 52 P HA 0.059 nan 4.420 nan 0.000 0.240 52 P C -0.475 176.788 177.300 -0.062 0.000 1.190 52 P CA 0.662 63.620 63.100 -0.236 0.000 0.781 52 P CB 0.356 31.926 31.700 -0.217 0.000 0.931 53 C N -0.909 118.385 119.300 -0.010 0.000 3.154 53 C HA 0.420 4.487 4.460 -0.654 0.000 0.312 53 C C -0.031 175.020 174.990 0.102 0.000 1.349 53 C CA -1.091 57.965 59.018 0.063 0.000 1.518 53 C CB 1.017 28.823 27.740 0.111 0.000 1.934 53 C HN 0.068 nan 8.230 nan 0.000 0.462 54 N N 1.036 119.781 118.700 0.074 0.000 2.483 54 N HA 0.191 4.538 4.740 -0.654 0.000 0.264 54 N C -1.130 174.463 175.510 0.138 0.000 1.197 54 N CA 0.310 53.404 53.050 0.073 0.000 0.927 54 N CB 0.367 38.866 38.487 0.021 0.000 1.065 54 N HN 0.773 nan 8.380 nan 0.000 0.461 55 Y N 0.734 121.029 120.300 -0.009 0.000 2.376 55 Y HA 0.615 5.367 4.550 0.337 0.000 0.340 55 Y C 0.183 176.112 175.900 0.048 0.000 0.965 55 Y CA -0.431 57.693 58.100 0.040 0.000 1.078 55 Y CB 1.036 39.501 38.460 0.008 0.000 1.193 55 Y HN 0.596 nan 8.280 nan 0.000 0.452 56 G N 4.034 112.469 108.800 -0.609 0.000 2.772 56 G HA2 0.481 4.049 3.960 -0.654 0.000 0.284 56 G HA3 0.481 4.049 3.960 -0.654 0.000 0.284 56 G C -1.845 172.833 174.900 -0.370 0.000 1.217 56 G CA -0.448 44.388 45.100 -0.439 0.000 0.831 56 G HN 0.795 nan 8.290 nan 0.000 0.523 57 F N -1.205 118.609 119.950 -0.225 0.000 2.629 57 F HA 0.829 4.819 4.527 -0.894 0.000 0.316 57 F C -0.960 174.781 175.800 -0.099 0.000 1.081 57 F CA -1.664 56.243 58.000 -0.154 0.000 0.954 57 F CB 1.263 40.206 39.000 -0.096 0.000 1.337 57 F HN 0.371 nan 8.300 nan 0.000 0.474 58 I N 3.887 124.518 120.570 0.102 0.000 2.325 58 I HA 0.327 4.104 4.170 -0.654 0.000 0.291 58 I C -2.159 174.068 176.117 0.183 0.000 1.019 58 I CA -2.057 59.254 61.300 0.018 0.000 1.302 58 I CB 1.036 39.049 38.000 0.022 0.000 1.401 58 I HN 0.350 nan 8.210 nan 0.000 0.485 59 P HA 0.012 nan 4.420 nan 0.000 0.269 59 P C -0.493 176.860 177.300 0.088 0.000 1.215 59 P CA 0.164 63.360 63.100 0.160 0.000 0.780 59 P CB 0.453 32.161 31.700 0.014 0.000 0.898 60 D N -1.646 118.798 120.400 0.073 0.000 2.772 60 D HA -0.117 4.131 4.640 -0.654 0.000 0.233 60 D C -0.012 176.304 176.300 0.026 0.000 1.143 60 D CA 1.471 55.489 54.000 0.030 0.000 0.700 60 D CB -1.984 38.824 40.800 0.013 0.000 1.076 60 D HN 0.619 nan 8.370 nan 0.000 0.430 61 T N -2.714 111.863 114.554 0.038 0.000 2.900 61 T HA 0.682 4.640 4.350 -0.654 0.000 0.295 61 T C -0.690 174.015 174.700 0.009 0.000 1.044 61 T CA -1.051 61.064 62.100 0.025 0.000 0.995 61 T CB 2.553 71.444 68.868 0.038 0.000 1.072 61 T HN -0.045 nan 8.240 nan 0.000 0.473 62 L N 3.246 124.468 121.223 -0.001 0.000 2.372 62 L HA 0.589 4.537 4.340 -0.654 0.000 0.274 62 L C 0.763 177.628 176.870 -0.008 0.000 0.988 62 L CA -0.487 54.345 54.840 -0.014 0.000 0.833 62 L CB 1.531 43.579 42.059 -0.019 0.000 1.236 62 L HN 1.124 nan 8.230 nan 0.000 0.410 63 S N 1.925 117.619 115.700 -0.010 0.000 2.634 63 S HA 0.176 4.253 4.470 -0.654 0.000 0.261 63 S C 1.283 175.876 174.600 -0.012 0.000 1.271 63 S CA 0.170 58.366 58.200 -0.006 0.000 0.985 63 S CB 0.266 63.465 63.200 -0.003 0.000 0.968 63 S HN 0.701 nan 8.310 nan 0.000 0.568 64 N N 1.539 120.233 118.700 -0.010 0.000 2.122 64 N HA -0.302 4.045 4.740 -0.654 0.000 0.199 64 N C 0.702 176.201 175.510 -0.017 0.000 1.007 64 N CA 2.007 55.049 53.050 -0.012 0.000 0.892 64 N CB -0.854 37.626 38.487 -0.012 0.000 1.050 64 N HN 0.864 nan 8.380 nan 0.000 0.468 65 D N -2.033 118.354 120.400 -0.021 0.000 2.358 65 D HA 0.213 4.460 4.640 -0.654 0.000 0.224 65 D C 1.275 177.557 176.300 -0.030 0.000 1.123 65 D CA 0.061 54.045 54.000 -0.026 0.000 0.833 65 D CB -0.153 40.629 40.800 -0.029 0.000 0.946 65 D HN 0.513 nan 8.370 nan 0.000 0.505 66 G N -0.035 108.747 108.800 -0.030 0.000 2.234 66 G HA2 -0.267 3.301 3.960 -0.654 0.000 0.260 66 G HA3 -0.267 3.301 3.960 -0.654 0.000 0.260 66 G C -0.067 174.803 174.900 -0.050 0.000 0.987 66 G CA 0.180 45.258 45.100 -0.037 0.000 0.625 66 G HN 0.440 nan 8.290 nan 0.000 0.532 67 D N 2.018 122.388 120.400 -0.049 0.000 2.339 67 D HA 0.453 4.700 4.640 -0.654 0.000 0.245 67 D C -2.001 174.259 176.300 -0.066 0.000 1.115 67 D CA -1.046 52.912 54.000 -0.069 0.000 0.917 67 D CB 0.985 41.757 40.800 -0.046 0.000 1.192 67 D HN 0.122 nan 8.370 nan 0.000 0.428 68 P HA -0.010 nan 4.420 nan 0.000 0.270 68 P C -0.290 177.020 177.300 0.016 0.000 1.223 68 P CA -0.383 62.683 63.100 -0.057 0.000 0.785 68 P CB 0.519 32.126 31.700 -0.155 0.000 0.923 69 V N 3.060 123.008 119.914 0.057 0.000 2.540 69 V HA -0.004 3.723 4.120 -0.654 0.000 0.297 69 V C 0.553 176.700 176.094 0.088 0.000 1.024 69 V CA 0.668 63.003 62.300 0.058 0.000 1.105 69 V CB -0.435 31.415 31.823 0.043 0.000 0.938 69 V HN 0.492 nan 8.190 nan 0.000 0.482 70 D N 3.463 123.907 120.400 0.073 0.000 2.253 70 D HA 0.621 4.868 4.640 -0.654 0.000 0.249 70 D C -0.426 175.886 176.300 0.020 0.000 1.049 70 D CA -0.107 53.923 54.000 0.049 0.000 0.929 70 D CB 2.149 43.045 40.800 0.160 0.000 1.176 70 D HN 0.296 nan 8.370 nan 0.000 0.437 71 V N 1.671 121.539 119.914 -0.077 0.000 2.760 71 V HA 0.332 4.060 4.120 -0.654 0.000 0.309 71 V C -0.284 175.841 176.094 0.052 0.000 1.077 71 V CA -0.821 61.467 62.300 -0.020 0.000 0.910 71 V CB 2.034 33.820 31.823 -0.061 0.000 1.008 71 V HN 0.328 nan 8.190 nan 0.000 0.424 72 L N 4.296 125.608 121.223 0.148 0.000 2.264 72 L HA 0.486 4.434 4.340 -0.654 0.000 0.287 72 L C -0.417 176.507 176.870 0.090 0.000 1.039 72 L CA -0.534 54.435 54.840 0.215 0.000 0.829 72 L CB 1.578 43.804 42.059 0.279 0.000 1.211 72 L HN 0.425 nan 8.230 nan 0.000 0.427 73 V N 4.975 124.913 119.914 0.040 0.000 2.339 73 V HA 0.127 3.854 4.120 -0.654 0.000 0.261 73 V C 0.476 176.526 176.094 -0.073 0.000 1.058 73 V CA -0.537 61.730 62.300 -0.055 0.000 0.897 73 V CB 1.318 33.087 31.823 -0.089 0.000 1.052 73 V HN 0.373 nan 8.190 nan 0.000 0.480 74 V N 5.429 125.276 119.914 -0.112 0.000 2.529 74 V HA 0.578 4.305 4.120 -0.654 0.000 0.292 74 V C 0.634 176.543 176.094 -0.307 0.000 1.028 74 V CA 0.733 62.965 62.300 -0.114 0.000 1.074 74 V CB 0.600 32.397 31.823 -0.043 0.000 0.958 74 V HN 1.053 nan 8.190 nan 0.000 0.481 75 A N 3.187 125.918 122.820 -0.148 0.000 2.581 75 A HA 0.657 4.584 4.320 -0.654 0.000 0.290 75 A C -0.079 177.479 177.584 -0.045 0.000 1.119 75 A CA -0.507 51.442 52.037 -0.146 0.000 0.670 75 A CB 0.820 19.750 19.000 -0.116 0.000 1.280 75 A HN 0.846 nan 8.150 nan 0.000 0.425 76 H N -0.442 118.700 119.070 0.119 0.000 2.563 76 H HA 0.241 4.407 4.556 -0.650 0.000 0.264 76 H C -0.307 174.664 175.328 -0.595 0.000 0.957 76 H CA 0.708 56.620 56.048 -0.227 0.000 1.173 76 H CB 0.298 29.871 29.762 -0.315 0.000 1.420 76 H HN 0.531 nan 8.280 nan 0.000 0.551 77 H N -0.788 118.388 119.070 0.176 0.000 2.996 77 H HA 0.191 4.353 4.556 -0.656 0.000 0.368 77 H C -2.598 172.771 175.328 0.067 0.000 1.185 77 H CA -2.021 54.093 56.048 0.110 0.000 1.160 77 H CB 1.814 31.637 29.762 0.102 0.000 1.820 77 H HN 0.040 nan 8.280 nan 0.000 0.547 78 P HA 0.143 nan 4.420 nan 0.000 0.274 78 P C -0.188 177.162 177.300 0.083 0.000 1.246 78 P CA -0.370 62.790 63.100 0.100 0.000 0.795 78 P CB 1.231 32.982 31.700 0.084 0.000 1.006 79 V N -1.499 118.443 119.914 0.046 0.000 3.046 79 V HA 0.449 4.176 4.120 -0.654 0.000 0.316 79 V C 0.144 176.242 176.094 0.006 0.000 1.104 79 V CA -1.261 61.052 62.300 0.022 0.000 1.006 79 V CB 1.546 33.372 31.823 0.005 0.000 1.058 79 V HN 0.270 nan 8.190 nan 0.000 0.440 80 V N 3.390 123.297 119.914 -0.012 0.000 2.694 80 V HA 0.185 3.913 4.120 -0.654 0.000 0.306 80 V C -1.890 174.182 176.094 -0.037 0.000 1.054 80 V CA -0.494 61.787 62.300 -0.031 0.000 1.161 80 V CB 0.902 32.699 31.823 -0.043 0.000 0.916 80 V HN 0.972 nan 8.190 nan 0.000 0.490 81 P HA 0.208 nan 4.420 nan 0.000 0.265 81 P C 0.810 178.115 177.300 0.009 0.000 1.193 81 P CA 1.322 64.368 63.100 -0.090 0.000 0.765 81 P CB 0.533 32.027 31.700 -0.344 0.000 0.823 82 G N 1.682 110.603 108.800 0.203 0.000 2.217 82 G HA2 -0.247 3.320 3.960 -0.654 0.000 0.246 82 G HA3 -0.247 3.320 3.960 -0.654 0.000 0.246 82 G C 0.402 175.354 174.900 0.085 0.000 0.990 82 G CA 0.293 45.645 45.100 0.420 0.000 0.627 82 G HN 0.822 nan 8.290 nan 0.000 0.522 83 S N -0.528 115.166 115.700 -0.010 0.000 2.603 83 S HA 0.665 4.742 4.470 -0.654 0.000 0.268 83 S C 0.096 174.653 174.600 -0.072 0.000 1.317 83 S CA -0.017 58.130 58.200 -0.089 0.000 1.012 83 S CB 2.293 65.448 63.200 -0.075 0.000 0.926 83 S HN 1.111 nan 8.310 nan 0.000 0.539 84 V N 2.789 122.642 119.914 -0.102 0.000 2.384 84 V HA 0.418 4.145 4.120 -0.654 0.000 0.287 84 V C -0.114 175.927 176.094 -0.088 0.000 1.020 84 V CA -0.702 61.539 62.300 -0.099 0.000 0.850 84 V CB 0.815 32.578 31.823 -0.099 0.000 0.987 84 V HN 0.829 nan 8.190 nan 0.000 0.436 85 I N 4.297 124.812 120.570 -0.092 0.000 2.353 85 I HA 0.405 4.182 4.170 -0.654 0.000 0.293 85 I C 0.268 176.333 176.117 -0.087 0.000 0.992 85 I CA -0.658 60.592 61.300 -0.083 0.000 1.268 85 I CB 1.268 39.216 38.000 -0.087 0.000 1.387 85 I HN 0.491 nan 8.210 nan 0.000 0.478 86 K N 5.201 125.557 120.400 -0.073 0.000 2.312 86 K HA 0.496 4.424 4.320 -0.654 0.000 0.287 86 K C -0.996 175.559 176.600 -0.075 0.000 1.062 86 K CA -0.321 55.925 56.287 -0.067 0.000 0.934 86 K CB 0.917 33.387 32.500 -0.050 0.000 1.027 86 K HN 0.610 nan 8.250 nan 0.000 0.478 87 C N 1.631 120.885 119.300 -0.077 0.000 3.108 87 C HA 0.602 4.670 4.460 -0.654 0.000 0.321 87 C C -0.804 174.146 174.990 -0.066 0.000 1.357 87 C CA -1.125 57.839 59.018 -0.090 0.000 1.562 87 C CB 1.775 29.453 27.740 -0.103 0.000 2.003 87 C HN 0.941 nan 8.230 nan 0.000 0.460 88 R N 0.703 121.162 120.500 -0.067 0.000 2.686 88 R HA 0.786 4.733 4.340 -0.654 0.000 0.283 88 R C -0.860 175.419 176.300 -0.036 0.000 0.978 88 R CA -0.269 55.807 56.100 -0.041 0.000 0.897 88 R CB 1.384 31.668 30.300 -0.027 0.000 1.192 88 R HN 0.803 nan 8.270 nan 0.000 0.457 89 A N 3.160 125.969 122.820 -0.019 0.000 2.440 89 A HA 0.350 4.277 4.320 -0.654 0.000 0.251 89 A C 0.873 178.461 177.584 0.006 0.000 1.089 89 A CA -0.591 51.444 52.037 -0.004 0.000 0.779 89 A CB -0.212 18.792 19.000 0.006 0.000 1.022 89 A HN 0.952 nan 8.150 nan 0.000 0.492 90 I N -0.741 119.839 120.570 0.016 0.000 4.456 90 I HA 0.604 4.381 4.170 -0.654 0.000 0.329 90 I C 0.649 176.788 176.117 0.038 0.000 1.313 90 I CA 0.240 61.553 61.300 0.022 0.000 1.205 90 I CB 0.430 38.440 38.000 0.017 0.000 1.179 90 I HN 0.748 nan 8.210 nan 0.000 0.419 91 G N 0.637 109.474 108.800 0.062 0.000 2.428 91 G HA2 0.562 4.129 3.960 -0.654 0.000 0.304 91 G HA3 0.562 4.129 3.960 -0.654 0.000 0.304 91 G C -1.877 173.104 174.900 0.136 0.000 1.303 91 G CA -0.340 44.822 45.100 0.104 0.000 0.825 91 G HN -0.043 nan 8.290 nan 0.000 0.484 92 V N -0.044 119.986 119.914 0.194 0.000 2.841 92 V HA 0.677 4.404 4.120 -0.654 0.000 0.310 92 V C -0.947 175.259 176.094 0.186 0.000 1.090 92 V CA -0.775 61.614 62.300 0.149 0.000 0.930 92 V CB 1.783 33.654 31.823 0.080 0.000 1.014 92 V HN 0.872 nan 8.190 nan 0.000 0.425 93 L N 5.140 126.370 121.223 0.012 0.000 2.295 93 L HA 0.680 4.627 4.340 -0.654 0.000 0.285 93 L C -0.331 176.380 176.870 -0.266 0.000 1.035 93 L CA -0.069 54.590 54.840 -0.302 0.000 0.806 93 L CB 1.390 43.166 42.059 -0.470 0.000 1.214 93 L HN 0.588 nan 8.230 nan 0.000 0.426 94 M N 7.226 126.642 119.600 -0.306 0.000 2.205 94 M HA 0.498 4.585 4.480 -0.654 0.000 0.344 94 M C -0.597 175.582 176.300 -0.202 0.000 1.085 94 M CA -0.188 54.998 55.300 -0.190 0.000 1.001 94 M CB 1.278 33.808 32.600 -0.117 0.000 1.626 94 M HN 0.648 nan 8.290 nan 0.000 0.442 95 M N 1.247 120.758 119.600 -0.148 0.000 2.664 95 M HA 0.700 4.787 4.480 -0.654 0.000 0.279 95 M C -1.297 174.972 176.300 -0.052 0.000 1.275 95 M CA -0.860 54.378 55.300 -0.104 0.000 0.829 95 M CB 2.677 35.199 32.600 -0.130 0.000 1.727 95 M HN 0.473 nan 8.290 nan 0.000 0.459 96 E N 1.315 121.518 120.200 0.004 0.000 2.210 96 E HA 0.448 4.405 4.350 -0.654 0.000 0.266 96 E C -1.587 174.958 176.600 -0.093 0.000 0.883 96 E CA -0.779 55.629 56.400 0.013 0.000 0.761 96 E CB 2.071 31.858 29.700 0.145 0.000 1.156 96 E HN 0.645 nan 8.360 nan 0.000 0.412 97 D N 0.947 121.147 120.400 -0.333 0.000 2.616 97 D HA 0.017 4.264 4.640 -0.654 0.000 0.260 97 D C 0.938 176.528 176.300 -1.183 0.000 1.158 97 D CA -0.652 52.894 54.000 -0.757 0.000 1.085 97 D CB 0.366 40.908 40.800 -0.431 0.000 1.222 97 D HN 0.373 nan 8.370 nan 0.000 0.626 98 E N -0.263 119.138 120.200 -1.331 0.000 2.338 98 E HA -0.132 3.825 4.350 -0.654 0.000 0.197 98 E C 0.473 176.848 176.600 -0.375 0.000 1.007 98 E CA 1.003 56.838 56.400 -0.942 0.000 0.849 98 E CB -0.543 28.726 29.700 -0.718 0.000 0.774 98 E HN 0.364 nan 8.360 nan 0.000 0.506 99 S N -0.709 114.798 115.700 -0.322 0.000 2.601 99 S HA 0.568 4.645 4.470 -0.654 0.000 0.244 99 S C 0.851 175.371 174.600 -0.133 0.000 1.001 99 S CA -0.161 57.936 58.200 -0.172 0.000 0.984 99 S CB 0.672 63.789 63.200 -0.137 0.000 0.842 99 S HN 0.636 nan 8.310 nan 0.000 0.474 100 G N 1.458 110.167 108.800 -0.153 0.000 2.443 100 G HA2 -0.068 3.500 3.960 -0.654 0.000 0.209 100 G HA3 -0.068 3.500 3.960 -0.654 0.000 0.209 100 G C -1.193 173.657 174.900 -0.083 0.000 1.176 100 G CA -0.788 44.262 45.100 -0.083 0.000 1.074 100 G HN 0.327 nan 8.290 nan 0.000 0.577 101 L N 1.883 123.075 121.223 -0.051 0.000 2.367 101 L HA 0.640 4.587 4.340 -0.654 0.000 0.275 101 L C 0.081 176.918 176.870 -0.055 0.000 1.129 101 L CA 0.201 55.016 54.840 -0.043 0.000 0.839 101 L CB 1.062 43.106 42.059 -0.026 0.000 1.133 101 L HN 0.700 nan 8.230 nan 0.000 0.453 102 D N 2.398 122.760 120.400 -0.064 0.000 2.757 102 D HA 0.488 4.735 4.640 -0.654 0.000 0.249 102 D C -1.132 175.120 176.300 -0.081 0.000 1.168 102 D CA -0.379 53.581 54.000 -0.067 0.000 0.870 102 D CB 1.353 42.105 40.800 -0.079 0.000 1.411 102 D HN 0.502 nan 8.370 nan 0.000 0.525 103 E N 2.188 122.351 120.200 -0.062 0.000 2.272 103 E HA 0.469 4.426 4.350 -0.654 0.000 0.269 103 E C -0.820 175.751 176.600 -0.049 0.000 0.877 103 E CA -0.908 55.451 56.400 -0.068 0.000 0.755 103 E CB 2.212 31.890 29.700 -0.037 0.000 1.192 103 E HN 0.159 nan 8.360 nan 0.000 0.422 104 K N 2.454 122.808 120.400 -0.076 0.000 2.426 104 K HA 0.434 4.361 4.320 -0.654 0.000 0.254 104 K C -0.689 175.921 176.600 0.017 0.000 0.936 104 K CA -0.693 55.583 56.287 -0.018 0.000 0.801 104 K CB 1.956 34.422 32.500 -0.057 0.000 1.139 104 K HN 0.371 nan 8.250 nan 0.000 0.424 105 I N 3.753 124.350 120.570 0.045 0.000 2.588 105 I HA 0.036 3.813 4.170 -0.654 0.000 0.283 105 I C 0.059 176.224 176.117 0.081 0.000 1.119 105 I CA -0.169 61.165 61.300 0.056 0.000 1.419 105 I CB 0.478 38.499 38.000 0.035 0.000 1.394 105 I HN 0.322 nan 8.210 nan 0.000 0.562 106 I N 6.122 126.756 120.570 0.107 0.000 2.331 106 I HA 0.607 4.384 4.170 -0.654 0.000 0.292 106 I C 0.307 176.453 176.117 0.049 0.000 0.998 106 I CA -0.193 61.177 61.300 0.116 0.000 1.267 106 I CB 0.674 38.789 38.000 0.191 0.000 1.386 106 I HN 0.595 nan 8.210 nan 0.000 0.476 107 A N 6.227 129.050 122.820 0.004 0.000 2.566 107 A HA 0.899 4.826 4.320 -0.654 0.000 0.292 107 A C -0.860 176.640 177.584 -0.141 0.000 1.112 107 A CA -0.547 51.459 52.037 -0.052 0.000 0.707 107 A CB 2.214 21.181 19.000 -0.056 0.000 1.302 107 A HN 0.584 nan 8.150 nan 0.000 0.409 108 V N -2.296 117.497 119.914 -0.203 0.000 2.962 108 V HA 0.824 4.551 4.120 -0.654 0.000 0.313 108 V C -3.122 172.746 176.094 -0.377 0.000 1.099 108 V CA -2.729 59.305 62.300 -0.443 0.000 0.971 108 V CB 1.533 33.097 31.823 -0.432 0.000 1.028 108 V HN 0.648 nan 8.190 nan 0.000 0.430 109 P HA 0.205 nan 4.420 nan 0.000 0.269 109 P C 0.336 177.562 177.300 -0.123 0.000 1.217 109 P CA 0.290 63.242 63.100 -0.247 0.000 0.783 109 P CB 0.152 31.730 31.700 -0.204 0.000 0.898 110 T N -1.641 112.875 114.554 -0.064 0.000 2.748 110 T HA 0.068 4.026 4.350 -0.654 0.000 0.304 110 T C 1.223 175.931 174.700 0.013 0.000 1.041 110 T CA -0.131 61.955 62.100 -0.024 0.000 1.033 110 T CB -0.134 68.720 68.868 -0.024 0.000 0.995 110 T HN 0.192 nan 8.240 nan 0.000 0.536 111 S N 0.229 115.938 115.700 0.016 0.000 2.428 111 S HA -0.016 4.062 4.470 -0.654 0.000 0.230 111 S C 1.927 176.540 174.600 0.022 0.000 1.014 111 S CA 0.549 58.763 58.200 0.025 0.000 0.957 111 S CB -0.298 62.898 63.200 -0.007 0.000 0.784 111 S HN 0.706 nan 8.310 nan 0.000 0.499 112 K N 0.943 121.348 120.400 0.010 0.000 2.211 112 K HA 0.009 3.936 4.320 -0.654 0.000 0.204 112 K C 1.643 178.253 176.600 0.016 0.000 1.047 112 K CA 0.944 57.236 56.287 0.008 0.000 0.935 112 K CB -0.135 32.364 32.500 -0.002 0.000 0.728 112 K HN 0.332 nan 8.250 nan 0.000 0.452 113 L N -0.649 120.587 121.223 0.023 0.000 2.200 113 L HA 0.057 4.005 4.340 -0.654 0.000 0.200 113 L C 0.499 177.415 176.870 0.078 0.000 1.072 113 L CA 0.510 55.370 54.840 0.033 0.000 0.787 113 L CB 0.188 42.254 42.059 0.012 0.000 0.957 113 L HN 0.105 nan 8.230 nan 0.000 0.459 114 D N -0.383 120.088 120.400 0.118 0.000 2.323 114 D HA 0.125 4.372 4.640 -0.654 0.000 0.242 114 D C 0.381 176.794 176.300 0.189 0.000 1.347 114 D CA -0.303 53.819 54.000 0.203 0.000 0.988 114 D CB 1.853 42.876 40.800 0.371 0.000 1.314 114 D HN -0.042 nan 8.370 nan 0.000 0.564 115 I N 3.028 123.658 120.570 0.100 0.000 2.423 115 I HA -0.208 3.569 4.170 -0.654 0.000 0.254 115 I C 2.211 178.337 176.117 0.016 0.000 1.151 115 I CA 2.003 63.327 61.300 0.040 0.000 1.421 115 I CB -0.008 37.999 38.000 0.012 0.000 1.079 115 I HN 0.532 nan 8.210 nan 0.000 0.431 116 T N -2.671 111.902 114.554 0.031 0.000 3.051 116 T HA -0.132 3.825 4.350 -0.654 0.000 0.269 116 T C 1.379 175.969 174.700 -0.183 0.000 1.127 116 T CA 0.933 62.992 62.100 -0.069 0.000 1.107 116 T CB -0.816 67.997 68.868 -0.092 0.000 0.898 116 T HN 0.286 nan 8.240 nan 0.000 0.517 117 F N 1.178 121.139 119.950 0.019 0.000 2.765 117 F HA 0.316 4.457 4.527 -0.644 0.000 0.302 117 F C 1.755 177.517 175.800 -0.063 0.000 1.111 117 F CA -0.830 57.161 58.000 -0.015 0.000 1.359 117 F CB -0.187 38.791 39.000 -0.037 0.000 1.097 117 F HN 0.171 nan 8.300 nan 0.000 0.577 118 D N -0.447 119.935 120.400 -0.030 0.000 2.149 118 D HA -0.207 4.041 4.640 -0.654 0.000 0.198 118 D C 1.798 177.970 176.300 -0.213 0.000 0.990 118 D CA 1.459 55.342 54.000 -0.194 0.000 0.839 118 D CB 0.025 40.576 40.800 -0.415 0.000 0.948 118 D HN 0.235 nan 8.370 nan 0.000 0.460 119 H N -0.878 118.220 119.070 0.047 0.000 2.529 119 H HA 0.242 4.406 4.556 -0.654 0.000 0.277 119 H C 0.044 175.392 175.328 0.034 0.000 1.004 119 H CA -0.077 55.988 56.048 0.028 0.000 1.167 119 H CB 0.190 29.957 29.762 0.008 0.000 1.445 119 H HN 0.234 nan 8.280 nan 0.000 0.554 120 I N 1.779 122.434 120.570 0.141 0.000 2.269 120 I HA 0.051 3.828 4.170 -0.654 0.000 0.293 120 I C 0.730 176.901 176.117 0.090 0.000 1.106 120 I CA 0.049 61.422 61.300 0.122 0.000 1.248 120 I CB 0.998 39.107 38.000 0.182 0.000 1.444 120 I HN -0.150 nan 8.210 nan 0.000 0.497 121 K N 2.964 123.404 120.400 0.066 0.000 2.335 121 K HA 0.223 4.150 4.320 -0.654 0.000 0.195 121 K C 0.281 176.898 176.600 0.029 0.000 1.058 121 K CA 0.588 56.902 56.287 0.046 0.000 0.988 121 K CB 0.520 33.047 32.500 0.046 0.000 0.880 121 K HN 0.413 nan 8.250 nan 0.000 0.513 122 E N -0.623 119.589 120.200 0.019 0.000 2.456 122 E HA 0.126 4.083 4.350 -0.654 0.000 0.276 122 E C 0.232 176.816 176.600 -0.026 0.000 0.981 122 E CA -0.611 55.789 56.400 -0.000 0.000 0.814 122 E CB 1.140 30.837 29.700 -0.005 0.000 1.382 122 E HN -0.218 nan 8.360 nan 0.000 0.459 123 L N 1.235 122.420 121.223 -0.063 0.000 2.079 123 L HA -0.161 3.786 4.340 -0.654 0.000 0.210 123 L C 1.405 178.170 176.870 -0.176 0.000 1.081 123 L CA 1.831 56.578 54.840 -0.155 0.000 0.752 123 L CB -0.657 41.253 42.059 -0.249 0.000 0.896 123 L HN 0.485 nan 8.230 nan 0.000 0.433 124 D N -0.613 119.713 120.400 -0.124 0.000 2.310 124 D HA -0.128 4.120 4.640 -0.654 0.000 0.212 124 D C 1.551 177.811 176.300 -0.067 0.000 0.965 124 D CA 0.627 54.565 54.000 -0.104 0.000 0.879 124 D CB -0.032 40.726 40.800 -0.070 0.000 0.921 124 D HN 0.361 nan 8.370 nan 0.000 0.510 125 D N -0.219 120.155 120.400 -0.044 0.000 2.317 125 D HA -0.003 4.245 4.640 -0.654 0.000 0.211 125 D C 0.795 177.088 176.300 -0.011 0.000 0.966 125 D CA 0.151 54.143 54.000 -0.013 0.000 0.876 125 D CB 0.434 41.246 40.800 0.020 0.000 0.927 125 D HN 0.253 nan 8.370 nan 0.000 0.519 126 L N 1.535 122.737 121.223 -0.037 0.000 2.397 126 L HA 0.137 4.084 4.340 -0.654 0.000 0.271 126 L C 1.083 177.928 176.870 -0.043 0.000 1.148 126 L CA -0.838 53.985 54.840 -0.029 0.000 0.825 126 L CB 0.858 42.882 42.059 -0.058 0.000 1.117 126 L HN 0.124 nan 8.230 nan 0.000 0.456 127 C N 1.199 120.490 119.300 -0.015 0.000 2.676 127 C HA 0.058 4.126 4.460 -0.654 0.000 0.416 127 C C 1.732 176.711 174.990 -0.019 0.000 1.299 127 C CA -0.570 58.440 59.018 -0.014 0.000 2.048 127 C CB 0.411 28.152 27.740 0.002 0.000 2.713 127 C HN 1.065 nan 8.230 nan 0.000 0.624 128 E N 1.487 121.677 120.200 -0.017 0.000 2.130 128 E HA -0.279 3.678 4.350 -0.654 0.000 0.196 128 E C 1.838 178.453 176.600 0.025 0.000 0.998 128 E CA 1.824 58.218 56.400 -0.009 0.000 0.806 128 E CB -0.108 29.592 29.700 -0.000 0.000 0.738 128 E HN 0.867 nan 8.360 nan 0.000 0.459 129 M N 0.290 119.907 119.600 0.029 0.000 2.254 129 M HA -0.020 4.067 4.480 -0.654 0.000 0.265 129 M C 1.939 178.277 176.300 0.064 0.000 1.066 129 M CA 0.736 56.063 55.300 0.044 0.000 1.123 129 M CB -0.137 32.481 32.600 0.029 0.000 1.388 129 M HN 0.295 nan 8.290 nan 0.000 0.425 130 L N -0.099 121.159 121.223 0.058 0.000 2.056 130 L HA -0.129 3.818 4.340 -0.654 0.000 0.207 130 L C 1.895 178.844 176.870 0.132 0.000 1.078 130 L CA 1.946 56.834 54.840 0.081 0.000 0.749 130 L CB -0.702 41.396 42.059 0.066 0.000 0.901 130 L HN 0.188 nan 8.230 nan 0.000 0.433 131 K N -0.248 120.216 120.400 0.107 0.000 2.097 131 K HA -0.166 3.762 4.320 -0.654 0.000 0.206 131 K C 2.074 178.885 176.600 0.352 0.000 1.049 131 K CA 1.788 58.195 56.287 0.200 0.000 0.933 131 K CB -0.151 32.318 32.500 -0.051 0.000 0.717 131 K HN 0.300 nan 8.250 nan 0.000 0.442 132 K N 0.285 120.823 120.400 0.230 0.000 2.148 132 K HA -0.113 3.814 4.320 -0.654 0.000 0.204 132 K C 2.200 178.948 176.600 0.247 0.000 1.050 132 K CA 1.022 57.448 56.287 0.233 0.000 0.942 132 K CB -0.003 32.586 32.500 0.148 0.000 0.724 132 K HN 0.085 nan 8.250 nan 0.000 0.446 133 R N 1.220 121.843 120.500 0.204 0.000 2.090 133 R HA -0.035 3.912 4.340 -0.654 0.000 0.228 133 R C 2.067 178.526 176.300 0.264 0.000 1.110 133 R CA 0.968 57.186 56.100 0.196 0.000 0.973 133 R CB -0.116 30.253 30.300 0.116 0.000 0.869 133 R HN 0.110 nan 8.270 nan 0.000 0.440 134 I N 0.500 121.240 120.570 0.284 0.000 2.142 134 I HA -0.261 3.516 4.170 -0.654 0.000 0.240 134 I C 2.318 178.683 176.117 0.414 0.000 1.078 134 I CA 1.070 62.579 61.300 0.348 0.000 1.343 134 I CB -0.263 37.988 38.000 0.420 0.000 1.046 134 I HN 0.005 nan 8.210 nan 0.000 0.405 135 V N 0.650 120.779 119.914 0.359 0.000 2.287 135 V HA -0.365 3.362 4.120 -0.654 0.000 0.248 135 V C 2.576 178.834 176.094 0.274 0.000 1.053 135 V CA 2.345 64.799 62.300 0.256 0.000 1.027 135 V CB -1.019 30.942 31.823 0.230 0.000 0.646 135 V HN 0.537 nan 8.190 nan 0.000 0.447 136 H N -0.991 118.219 119.070 0.233 0.000 2.387 136 H HA -0.209 3.954 4.556 -0.655 0.000 0.299 136 H C 2.253 177.737 175.328 0.259 0.000 1.090 136 H CA 2.228 58.435 56.048 0.265 0.000 1.332 136 H CB -0.162 29.723 29.762 0.204 0.000 1.386 136 H HN 0.442 nan 8.280 nan 0.000 0.516 137 F N 0.756 120.773 119.950 0.112 0.000 2.046 137 F HA -0.239 3.887 4.527 -0.667 0.000 0.297 137 F C 2.093 177.711 175.800 -0.303 0.000 1.123 137 F CA 1.790 59.696 58.000 -0.157 0.000 1.199 137 F CB -0.937 37.832 39.000 -0.384 0.000 0.972 137 F HN 0.025 nan 8.300 nan 0.000 0.474 138 F N 1.075 120.939 119.950 -0.143 0.000 2.216 138 F HA -0.127 3.989 4.527 -0.684 0.000 0.300 138 F C 2.405 178.171 175.800 -0.056 0.000 1.085 138 F CA 1.661 59.532 58.000 -0.215 0.000 1.326 138 F CB -0.779 38.160 39.000 -0.103 0.000 1.027 138 F HN 0.094 nan 8.300 nan 0.000 0.497 139 E N -1.223 118.981 120.200 0.007 0.000 2.268 139 E HA -0.163 3.794 4.350 -0.654 0.000 0.195 139 E C 1.322 177.618 176.600 -0.507 0.000 0.995 139 E CA 1.038 57.297 56.400 -0.234 0.000 0.836 139 E CB -0.144 29.359 29.700 -0.328 0.000 0.763 139 E HN 0.581 nan 8.360 nan 0.000 0.491 140 H N -1.610 117.344 119.070 -0.193 0.000 3.241 140 H HA 0.006 4.169 4.556 -0.655 0.000 0.260 140 H C 1.482 176.682 175.328 -0.213 0.000 1.084 140 H CA 0.219 56.129 56.048 -0.229 0.000 1.203 140 H CB 0.347 29.888 29.762 -0.368 0.000 1.524 140 H HN 0.275 nan 8.280 nan 0.000 0.521 141 Y N 1.787 121.791 120.300 -0.495 0.000 2.509 141 Y HA 0.114 4.268 4.550 -0.659 0.000 0.293 141 Y C 1.084 176.788 175.900 -0.327 0.000 1.133 141 Y CA 0.283 58.023 58.100 -0.600 0.000 1.283 141 Y CB -0.178 37.482 38.460 -1.334 0.000 1.001 141 Y HN -0.156 nan 8.280 nan 0.000 0.555 142 K N 0.344 120.394 120.400 -0.584 0.000 2.440 142 K HA 0.051 3.978 4.320 -0.654 0.000 0.206 142 K C 0.370 176.854 176.600 -0.193 0.000 1.025 142 K CA 0.184 56.194 56.287 -0.462 0.000 1.135 142 K CB 0.238 32.430 32.500 -0.514 0.000 0.856 142 K HN 0.172 nan 8.250 nan 0.000 0.502 143 D N 1.122 121.446 120.400 -0.126 0.000 2.178 143 D HA -0.113 4.134 4.640 -0.654 0.000 0.201 143 D C 1.238 177.516 176.300 -0.037 0.000 0.980 143 D CA 1.130 55.103 54.000 -0.045 0.000 0.842 143 D CB 0.250 41.055 40.800 0.008 0.000 0.948 143 D HN 0.216 nan 8.370 nan 0.000 0.472 144 L N 0.016 121.207 121.223 -0.053 0.000 2.667 144 L HA 0.228 4.175 4.340 -0.654 0.000 0.232 144 L C 0.570 177.415 176.870 -0.042 0.000 1.138 144 L CA -0.120 54.699 54.840 -0.035 0.000 0.921 144 L CB 0.307 42.351 42.059 -0.024 0.000 1.180 144 L HN -0.146 nan 8.230 nan 0.000 0.487 145 E N 1.898 122.059 120.200 -0.065 0.000 2.092 145 E HA 0.204 4.161 4.350 -0.654 0.000 0.271 145 E C -0.460 176.116 176.600 -0.040 0.000 0.919 145 E CA -0.556 55.804 56.400 -0.066 0.000 0.760 145 E CB 0.830 30.458 29.700 -0.119 0.000 1.106 145 E HN 0.058 nan 8.360 nan 0.000 0.408 146 K N 2.446 122.832 120.400 -0.023 0.000 2.412 146 K HA 0.171 4.099 4.320 -0.654 0.000 0.281 146 K C 0.801 177.399 176.600 -0.003 0.000 1.027 146 K CA 0.906 57.190 56.287 -0.005 0.000 0.989 146 K CB 0.832 33.330 32.500 -0.004 0.000 0.935 146 K HN 0.885 nan 8.250 nan 0.000 0.475 147 G N 2.755 111.570 108.800 0.026 0.000 2.268 147 G HA2 -0.282 3.285 3.960 -0.654 0.000 0.240 147 G HA3 -0.282 3.285 3.960 -0.654 0.000 0.240 147 G C -0.181 174.723 174.900 0.007 0.000 1.010 147 G CA -0.085 45.032 45.100 0.027 0.000 0.618 147 G HN 0.525 nan 8.290 nan 0.000 0.516 148 K N 0.757 121.142 120.400 -0.024 0.000 2.323 148 K HA 0.590 4.518 4.320 -0.654 0.000 0.259 148 K C -0.139 176.434 176.600 -0.045 0.000 0.947 148 K CA -0.745 55.461 56.287 -0.135 0.000 0.819 148 K CB 1.587 33.987 32.500 -0.167 0.000 1.109 148 K HN 0.466 nan 8.250 nan 0.000 0.429 149 W N 0.764 121.998 121.300 -0.111 0.000 3.032 149 W HA 0.720 4.992 4.660 -0.646 0.000 0.341 149 W C -1.582 174.882 176.519 -0.092 0.000 1.202 149 W CA -1.045 56.228 57.345 -0.120 0.000 1.132 149 W CB 0.390 29.790 29.460 -0.099 0.000 1.465 149 W HN 0.120 nan 8.180 nan 0.000 0.576 150 V N 1.671 121.767 119.914 0.304 0.000 2.733 150 V HA 0.397 4.124 4.120 -0.654 0.000 0.306 150 V C -0.690 175.575 176.094 0.284 0.000 1.084 150 V CA -1.012 61.423 62.300 0.225 0.000 0.905 150 V CB 2.077 34.009 31.823 0.182 0.000 1.010 150 V HN 0.520 nan 8.190 nan 0.000 0.424 151 K N 2.871 123.443 120.400 0.286 0.000 2.397 151 K HA 0.711 4.638 4.320 -0.654 0.000 0.253 151 K C -1.159 175.473 176.600 0.053 0.000 0.932 151 K CA -0.748 55.625 56.287 0.143 0.000 0.795 151 K CB 2.695 35.290 32.500 0.159 0.000 1.159 151 K HN 0.418 nan 8.250 nan 0.000 0.424 152 V N 2.890 122.797 119.914 -0.012 0.000 2.530 152 V HA 0.026 3.753 4.120 -0.654 0.000 0.282 152 V C 0.821 176.868 176.094 -0.078 0.000 1.048 152 V CA 0.205 62.452 62.300 -0.089 0.000 0.997 152 V CB 1.288 33.029 31.823 -0.137 0.000 0.987 152 V HN 0.918 nan 8.190 nan 0.000 0.477 153 T N 3.133 117.626 114.554 -0.102 0.000 2.866 153 T HA 0.380 4.337 4.350 -0.654 0.000 0.250 153 T C 0.742 175.395 174.700 -0.078 0.000 1.033 153 T CA 1.010 63.072 62.100 -0.065 0.000 1.145 153 T CB 0.292 69.132 68.868 -0.047 0.000 0.866 153 T HN 0.976 nan 8.240 nan 0.000 0.434 154 G N -0.944 107.758 108.800 -0.162 0.000 2.356 154 G HA2 0.439 4.006 3.960 -0.654 0.000 0.281 154 G HA3 0.439 4.006 3.960 -0.654 0.000 0.281 154 G C -2.224 172.509 174.900 -0.279 0.000 1.246 154 G CA -1.025 43.992 45.100 -0.138 0.000 0.889 154 G HN 0.237 nan 8.290 nan 0.000 0.486 155 W N -0.535 120.778 121.300 0.022 0.000 2.882 155 W HA 0.707 4.973 4.660 -0.658 0.000 0.345 155 W C 0.328 176.856 176.519 0.016 0.000 1.125 155 W CA -0.216 57.140 57.345 0.019 0.000 1.167 155 W CB 2.442 31.918 29.460 0.025 0.000 1.431 155 W HN 0.868 nan 8.180 nan 0.000 0.543 156 G N 0.878 109.840 108.800 0.270 0.000 2.519 156 G HA2 0.492 4.059 3.960 -0.654 0.000 0.307 156 G HA3 0.492 4.059 3.960 -0.654 0.000 0.307 156 G C -0.899 174.089 174.900 0.147 0.000 1.266 156 G CA -0.718 44.479 45.100 0.162 0.000 0.970 156 G HN 0.442 nan 8.290 nan 0.000 0.481 157 D N -0.221 120.236 120.400 0.094 0.000 2.356 157 D HA 0.043 4.291 4.640 -0.654 0.000 0.258 157 D C 1.418 177.753 176.300 0.058 0.000 1.279 157 D CA -0.578 53.462 54.000 0.066 0.000 1.016 157 D CB 0.835 41.661 40.800 0.044 0.000 1.107 157 D HN 0.423 nan 8.370 nan 0.000 0.544 158 K N -0.760 119.665 120.400 0.041 0.000 2.097 158 K HA -0.101 3.827 4.320 -0.654 0.000 0.206 158 K C 1.859 178.477 176.600 0.030 0.000 1.049 158 K CA 0.864 57.172 56.287 0.034 0.000 0.933 158 K CB -0.195 32.319 32.500 0.025 0.000 0.717 158 K HN 0.274 nan 8.250 nan 0.000 0.442 159 V N 1.948 121.879 119.914 0.028 0.000 2.407 159 V HA -0.212 3.515 4.120 -0.654 0.000 0.248 159 V C 2.248 178.357 176.094 0.026 0.000 1.055 159 V CA 1.686 64.000 62.300 0.024 0.000 1.049 159 V CB -0.353 31.483 31.823 0.021 0.000 0.662 159 V HN 0.344 nan 8.190 nan 0.000 0.455 160 K N -0.075 120.345 120.400 0.033 0.000 2.147 160 K HA -0.128 3.799 4.320 -0.654 0.000 0.205 160 K C 2.245 178.865 176.600 0.033 0.000 1.049 160 K CA 1.407 57.715 56.287 0.034 0.000 0.936 160 K CB -0.290 32.237 32.500 0.045 0.000 0.722 160 K HN 0.499 nan 8.250 nan 0.000 0.446 161 A N 1.505 124.347 122.820 0.038 0.000 1.872 161 A HA -0.160 3.767 4.320 -0.654 0.000 0.214 161 A C 1.875 179.473 177.584 0.023 0.000 1.187 161 A CA 1.248 53.306 52.037 0.034 0.000 0.614 161 A CB -0.290 18.734 19.000 0.040 0.000 0.826 161 A HN 0.272 nan 8.150 nan 0.000 0.442 162 E N -0.710 119.502 120.200 0.020 0.000 2.110 162 E HA -0.119 3.838 4.350 -0.654 0.000 0.193 162 E C 2.005 178.613 176.600 0.012 0.000 0.988 162 E CA 1.559 57.967 56.400 0.014 0.000 0.804 162 E CB -0.245 29.463 29.700 0.013 0.000 0.745 162 E HN 0.594 nan 8.360 nan 0.000 0.458 163 T N 1.255 115.818 114.554 0.014 0.000 2.777 163 T HA -0.120 3.837 4.350 -0.654 0.000 0.266 163 T C 1.740 176.446 174.700 0.011 0.000 1.040 163 T CA 0.601 62.708 62.100 0.012 0.000 1.141 163 T CB -0.125 68.751 68.868 0.014 0.000 0.868 163 T HN -0.010 nan 8.240 nan 0.000 0.444 164 L N 0.671 121.902 121.223 0.014 0.000 2.056 164 L HA 0.103 4.050 4.340 -0.654 0.000 0.207 164 L C 2.186 179.063 176.870 0.012 0.000 1.078 164 L CA 1.368 56.215 54.840 0.012 0.000 0.749 164 L CB -0.688 41.381 42.059 0.016 0.000 0.901 164 L HN 0.279 nan 8.230 nan 0.000 0.433 165 I N -0.927 119.650 120.570 0.012 0.000 2.252 165 I HA -0.303 3.474 4.170 -0.654 0.000 0.245 165 I C 2.466 178.587 176.117 0.008 0.000 1.102 165 I CA 1.137 62.444 61.300 0.010 0.000 1.385 165 I CB -0.253 37.751 38.000 0.008 0.000 1.064 165 I HN 0.193 nan 8.210 nan 0.000 0.414 166 K N 1.596 122.000 120.400 0.007 0.000 2.026 166 K HA -0.210 3.717 4.320 -0.654 0.000 0.208 166 K C 1.861 178.464 176.600 0.004 0.000 1.048 166 K CA 1.753 58.043 56.287 0.005 0.000 0.929 166 K CB -0.207 32.296 32.500 0.005 0.000 0.713 166 K HN 0.319 nan 8.250 nan 0.000 0.439 167 E N -0.758 119.445 120.200 0.005 0.000 2.204 167 E HA -0.116 3.841 4.350 -0.654 0.000 0.195 167 E C 1.999 178.600 176.600 0.003 0.000 0.990 167 E CA 0.967 57.369 56.400 0.003 0.000 0.821 167 E CB -0.214 29.488 29.700 0.003 0.000 0.750 167 E HN 0.589 nan 8.360 nan 0.000 0.477 168 G N 1.471 110.274 108.800 0.005 0.000 2.402 168 G HA2 -0.214 3.354 3.960 -0.654 0.000 0.216 168 G HA3 -0.214 3.354 3.960 -0.654 0.000 0.216 168 G C 1.611 176.514 174.900 0.005 0.000 1.162 168 G CA 0.430 45.534 45.100 0.006 0.000 0.777 168 G HN 0.108 nan 8.290 nan 0.000 0.539 169 I N 0.961 121.535 120.570 0.005 0.000 2.252 169 I HA -0.110 3.668 4.170 -0.654 0.000 0.245 169 I C 2.216 178.333 176.117 0.001 0.000 1.102 169 I CA 1.094 62.396 61.300 0.004 0.000 1.385 169 I CB -0.142 37.859 38.000 0.003 0.000 1.064 169 I HN 0.023 nan 8.210 nan 0.000 0.414 170 D N 0.456 120.857 120.400 0.000 0.000 2.117 170 D HA -0.170 4.078 4.640 -0.654 0.000 0.198 170 D C 2.231 178.530 176.300 -0.002 0.000 0.982 170 D CA 1.014 55.014 54.000 -0.001 0.000 0.828 170 D CB -0.256 40.544 40.800 -0.000 0.000 0.967 170 D HN 0.199 nan 8.370 nan 0.000 0.464 171 R N 0.343 120.842 120.500 -0.003 0.000 2.115 171 R HA -0.067 3.881 4.340 -0.654 0.000 0.230 171 R C 0.989 177.284 176.300 -0.007 0.000 1.111 171 R CA 0.403 56.500 56.100 -0.005 0.000 0.976 171 R CB 0.032 30.328 30.300 -0.006 0.000 0.870 171 R HN 0.070 nan 8.270 nan 0.000 0.445 172 N N 0.000 118.697 118.700 -0.006 0.000 1.763 172 N HA 0.000 4.347 4.740 -0.654 0.000 0.220 172 N CA 0.000 53.046 53.050 -0.007 0.000 0.885 172 N CB 0.000 38.485 38.487 -0.003 0.000 1.341 172 N HN 0.000 nan 8.380 nan 0.000 0.667