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 1r9c_1_B DATA FIRST_RESID 1 DATA SEQUENCE MIEGLSHMTF IVRDLERMTR ILEGVFDARE VYAXXXXXXX XSREKFFLIG DATA SEQUENCE DIWVAIMQGE KLAERSYNHI AFKIDDADFD RYAERVGKLG LDMRPPRPRX DATA SEQUENCE XXEGRSIYFY DDDNHMFELH TGTLTERLA 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 0.000 176.293 176.300 -0.011 0.000 1.140 1 M CA 0.000 55.294 55.300 -0.009 0.000 0.988 1 M CB 0.000 32.596 32.600 -0.006 0.000 1.302 2 I N 3.939 124.500 120.570 -0.015 0.000 2.471 2 I HA 0.104 4.274 4.170 0.001 0.000 0.286 2 I C 0.876 176.986 176.117 -0.012 0.000 1.079 2 I CA 0.568 61.857 61.300 -0.018 0.000 1.398 2 I CB 0.894 38.878 38.000 -0.027 0.000 1.403 2 I HN 0.864 nan 8.210 nan 0.000 0.530 3 E N 3.922 124.118 120.200 -0.007 0.000 2.318 3 E HA 0.259 4.610 4.350 0.001 0.000 0.193 3 E C 0.943 177.545 176.600 0.003 0.000 0.998 3 E CA 0.233 56.634 56.400 0.001 0.000 0.859 3 E CB 0.523 30.228 29.700 0.008 0.000 0.812 3 E HN 0.933 nan 8.360 nan 0.000 0.492 4 G N 0.526 109.324 108.800 -0.003 0.000 2.352 4 G HA2 0.112 4.072 3.960 0.001 0.000 0.283 4 G HA3 0.112 4.072 3.960 0.001 0.000 0.283 4 G C -1.929 172.963 174.900 -0.013 0.000 1.308 4 G CA -1.071 44.028 45.100 -0.002 0.000 0.892 4 G HN 0.022 nan 8.290 nan 0.000 0.504 5 L N 1.019 122.237 121.223 -0.008 0.000 2.380 5 L HA 0.637 4.978 4.340 0.001 0.000 0.273 5 L C 1.689 178.561 176.870 0.005 0.000 1.138 5 L CA 1.151 55.974 54.840 -0.029 0.000 0.832 5 L CB 1.602 43.651 42.059 -0.016 0.000 1.124 5 L HN 0.784 nan 8.230 nan 0.000 0.454 6 S N 3.528 119.198 115.700 -0.050 0.000 2.384 6 S HA 0.154 4.625 4.470 0.001 0.000 0.217 6 S C 0.151 174.792 174.600 0.068 0.000 1.041 6 S CA 0.614 58.839 58.200 0.041 0.000 0.948 6 S CB -0.087 63.103 63.200 -0.017 0.000 0.872 6 S HN 0.882 nan 8.310 nan 0.000 0.512 7 H N -0.457 118.450 119.070 -0.271 0.000 2.967 7 H HA 0.471 5.027 4.556 0.001 0.000 0.318 7 H C -1.248 173.857 175.328 -0.372 0.000 1.375 7 H CA -1.071 54.709 56.048 -0.447 0.000 1.132 7 H CB 0.586 29.555 29.762 -1.322 0.000 1.848 7 H HN 0.453 nan 8.280 nan 0.000 0.524 8 M N 0.892 120.358 119.600 -0.222 0.000 2.395 8 M HA 0.626 5.107 4.480 0.001 0.000 0.307 8 M C -1.635 174.414 176.300 -0.418 0.000 1.091 8 M CA -0.629 54.461 55.300 -0.350 0.000 0.919 8 M CB 2.690 35.138 32.600 -0.254 0.000 1.662 8 M HN 0.452 nan 8.290 nan 0.000 0.440 9 T N 3.244 117.453 114.554 -0.574 0.000 2.824 9 T HA 0.727 5.078 4.350 0.001 0.000 0.282 9 T C -1.355 172.932 174.700 -0.688 0.000 0.993 9 T CA -0.274 61.586 62.100 -0.399 0.000 0.967 9 T CB 0.832 69.614 68.868 -0.143 0.000 0.960 9 T HN 0.522 nan 8.240 nan 0.000 0.441 10 F N 2.862 122.832 119.950 0.034 0.000 2.520 10 F HA 0.577 5.105 4.527 0.001 0.000 0.322 10 F C -0.023 175.838 175.800 0.102 0.000 1.103 10 F CA -1.381 56.588 58.000 -0.052 0.000 0.926 10 F CB 1.255 40.113 39.000 -0.237 0.000 1.154 10 F HN 0.221 nan 8.300 nan 0.000 0.453 11 I N 4.419 125.206 120.570 0.361 0.000 2.353 11 I HA 0.524 4.695 4.170 0.001 0.000 0.293 11 I C -0.171 176.179 176.117 0.388 0.000 0.992 11 I CA -0.865 60.619 61.300 0.307 0.000 1.268 11 I CB 1.000 39.134 38.000 0.224 0.000 1.387 11 I HN 0.396 nan 8.210 nan 0.000 0.478 12 V N 4.124 124.212 119.914 0.290 0.000 3.007 12 V HA 0.584 4.704 4.120 0.001 0.000 0.311 12 V C 0.781 176.978 176.094 0.172 0.000 1.120 12 V CA -0.965 61.492 62.300 0.261 0.000 0.980 12 V CB 2.433 34.420 31.823 0.272 0.000 1.033 12 V HN 0.686 nan 8.190 nan 0.000 0.429 13 R N 0.259 120.840 120.500 0.135 0.000 2.119 13 R HA 0.146 4.487 4.340 0.001 0.000 0.222 13 R C -0.009 176.346 176.300 0.091 0.000 1.088 13 R CA 1.182 57.340 56.100 0.097 0.000 0.984 13 R CB 0.206 30.550 30.300 0.073 0.000 0.884 13 R HN 0.884 nan 8.270 nan 0.000 0.447 14 D N -0.041 120.419 120.400 0.101 0.000 2.473 14 D HA 0.120 4.760 4.640 0.001 0.000 0.253 14 D C 0.718 177.083 176.300 0.108 0.000 1.233 14 D CA -0.212 53.841 54.000 0.089 0.000 0.908 14 D CB 1.391 42.235 40.800 0.073 0.000 1.170 14 D HN -0.091 nan 8.370 nan 0.000 0.558 15 L N 2.490 123.780 121.223 0.111 0.000 2.141 15 L HA -0.107 4.233 4.340 0.001 0.000 0.209 15 L C 1.760 178.709 176.870 0.133 0.000 1.094 15 L CA 0.859 55.783 54.840 0.140 0.000 0.763 15 L CB 0.076 42.216 42.059 0.135 0.000 0.908 15 L HN 0.340 nan 8.230 nan 0.000 0.437 16 E N -0.102 120.156 120.200 0.097 0.000 2.077 16 E HA -0.226 4.124 4.350 0.001 0.000 0.193 16 E C 2.154 178.797 176.600 0.072 0.000 0.989 16 E CA 0.917 57.366 56.400 0.082 0.000 0.800 16 E CB -0.106 29.628 29.700 0.056 0.000 0.746 16 E HN 0.144 nan 8.360 nan 0.000 0.452 17 R N 0.132 120.671 120.500 0.066 0.000 2.081 17 R HA -0.068 4.272 4.340 0.001 0.000 0.235 17 R C 2.063 178.394 176.300 0.051 0.000 1.131 17 R CA 1.403 57.534 56.100 0.053 0.000 0.960 17 R CB -0.441 29.893 30.300 0.057 0.000 0.856 17 R HN 0.187 nan 8.270 nan 0.000 0.436 18 M N -0.141 119.504 119.600 0.075 0.000 2.159 18 M HA -0.083 4.397 4.480 0.001 0.000 0.263 18 M C 1.693 177.979 176.300 -0.023 0.000 1.063 18 M CA 1.929 57.263 55.300 0.057 0.000 1.110 18 M CB -0.570 32.100 32.600 0.117 0.000 1.374 18 M HN 0.168 nan 8.290 nan 0.000 0.411 19 T N -0.314 114.265 114.554 0.042 0.000 2.708 19 T HA -0.168 4.182 4.350 0.001 0.000 0.266 19 T C 1.876 176.564 174.700 -0.021 0.000 1.037 19 T CA 1.809 63.939 62.100 0.050 0.000 1.146 19 T CB -0.266 68.753 68.868 0.252 0.000 0.865 19 T HN 0.397 nan 8.240 nan 0.000 0.435 20 R N 0.513 121.015 120.500 0.002 0.000 2.096 20 R HA 0.068 4.409 4.340 0.001 0.000 0.235 20 R C 2.250 178.503 176.300 -0.079 0.000 1.127 20 R CA 1.147 57.232 56.100 -0.024 0.000 0.968 20 R CB -0.459 29.834 30.300 -0.012 0.000 0.861 20 R HN 0.413 nan 8.270 nan 0.000 0.440 21 I N 0.124 120.644 120.570 -0.084 0.000 2.202 21 I HA -0.290 3.880 4.170 0.001 0.000 0.242 21 I C 2.020 178.023 176.117 -0.191 0.000 1.091 21 I CA 1.212 62.432 61.300 -0.132 0.000 1.368 21 I CB -0.248 37.720 38.000 -0.055 0.000 1.058 21 I HN 0.194 nan 8.210 nan 0.000 0.410 22 L N 0.267 121.386 121.223 -0.174 0.000 2.017 22 L HA -0.210 4.131 4.340 0.001 0.000 0.208 22 L C 2.566 179.371 176.870 -0.109 0.000 1.073 22 L CA 1.562 56.317 54.840 -0.142 0.000 0.745 22 L CB -0.636 41.134 42.059 -0.483 0.000 0.894 22 L HN 0.278 nan 8.230 nan 0.000 0.432 23 E N -0.108 120.020 120.200 -0.120 0.000 2.072 23 E HA -0.139 4.211 4.350 0.001 0.000 0.191 23 E C 2.212 178.764 176.600 -0.081 0.000 0.985 23 E CA 1.063 57.443 56.400 -0.033 0.000 0.801 23 E CB -0.245 29.475 29.700 0.033 0.000 0.750 23 E HN 0.560 nan 8.360 nan 0.000 0.452 24 G N 0.812 109.531 108.800 -0.135 0.000 2.403 24 G HA2 -0.150 3.810 3.960 0.001 0.000 0.216 24 G HA3 -0.150 3.810 3.960 0.001 0.000 0.216 24 G C 1.702 176.442 174.900 -0.266 0.000 1.154 24 G CA 0.475 45.469 45.100 -0.176 0.000 0.784 24 G HN 0.091 nan 8.290 nan 0.000 0.538 25 V N -0.272 119.400 119.914 -0.403 0.000 2.374 25 V HA 0.169 4.289 4.120 0.001 0.000 0.241 25 V C 2.035 177.848 176.094 -0.468 0.000 1.034 25 V CA 0.990 62.926 62.300 -0.606 0.000 1.037 25 V CB -0.484 30.678 31.823 -1.101 0.000 0.682 25 V HN 0.338 nan 8.190 nan 0.000 0.463 26 F N -0.372 119.502 119.950 -0.125 0.000 2.727 26 F HA 0.271 4.799 4.527 0.001 0.000 0.302 26 F C 0.817 176.565 175.800 -0.087 0.000 1.097 26 F CA -0.096 57.813 58.000 -0.152 0.000 1.330 26 F CB -0.017 38.754 39.000 -0.381 0.000 1.084 26 F HN 0.121 nan 8.300 nan 0.000 0.578 27 D N 1.075 121.506 120.400 0.053 0.000 2.772 27 D HA -0.179 4.462 4.640 0.001 0.000 0.233 27 D C 0.516 176.867 176.300 0.085 0.000 1.143 27 D CA 0.598 54.627 54.000 0.048 0.000 0.700 27 D CB -0.992 39.839 40.800 0.052 0.000 1.076 27 D HN 0.315 nan 8.370 nan 0.000 0.430 28 A N 1.000 123.879 122.820 0.097 0.000 2.483 28 A HA 0.336 4.656 4.320 0.001 0.000 0.238 28 A C 0.929 178.665 177.584 0.253 0.000 1.070 28 A CA 0.107 52.236 52.037 0.154 0.000 0.770 28 A CB 0.498 19.531 19.000 0.056 0.000 1.008 28 A HN 0.346 nan 8.150 nan 0.000 0.497 29 R N 2.078 122.758 120.500 0.299 0.000 2.494 29 R HA 0.528 4.868 4.340 0.001 0.000 0.305 29 R C -0.575 175.880 176.300 0.259 0.000 0.959 29 R CA -0.664 55.586 56.100 0.251 0.000 0.864 29 R CB 1.589 31.966 30.300 0.129 0.000 1.159 29 R HN 0.762 nan 8.270 nan 0.000 0.446 30 E N 2.426 122.689 120.200 0.106 0.000 2.290 30 E HA 0.074 4.424 4.350 0.001 0.000 0.277 30 E C 0.451 176.955 176.600 -0.160 0.000 1.035 30 E CA -0.440 55.769 56.400 -0.317 0.000 0.873 30 E CB 1.264 30.738 29.700 -0.377 0.000 1.029 30 E HN 0.638 nan 8.360 nan 0.000 0.419 31 V N 2.645 122.472 119.914 -0.145 0.000 3.604 31 V HA 0.333 4.454 4.120 0.001 0.000 0.277 31 V C -0.415 175.714 176.094 0.057 0.000 1.399 31 V CA -0.228 62.057 62.300 -0.025 0.000 1.034 31 V CB -0.194 31.629 31.823 -0.000 0.000 0.824 31 V HN 0.612 nan 8.190 nan 0.000 0.439 32 Y N 0.446 120.658 120.300 -0.145 0.000 2.479 32 Y HA 0.823 5.373 4.550 0.001 0.000 0.338 32 Y C -0.418 175.306 175.900 -0.293 0.000 1.055 32 Y CA -0.309 57.681 58.100 -0.183 0.000 1.023 32 Y CB 1.728 40.088 38.460 -0.166 0.000 1.287 32 Y HN 0.313 nan 8.280 nan 0.000 0.447 43 R N 0.743 121.272 120.500 0.049 0.000 3.431 43 R HA 0.844 5.185 4.340 0.001 0.000 0.267 43 R C -1.481 174.857 176.300 0.063 0.000 0.910 43 R CA 0.151 56.278 56.100 0.045 0.000 0.782 43 R CB -0.954 29.355 30.300 0.016 0.000 1.663 43 R HN 1.825 nan 8.270 nan 0.000 0.451 44 E N 0.965 121.194 120.200 0.048 0.000 2.312 44 E HA 0.757 5.107 4.350 0.001 0.000 0.267 44 E C -1.045 175.540 176.600 -0.025 0.000 0.894 44 E CA -1.078 55.354 56.400 0.053 0.000 0.773 44 E CB 2.665 32.399 29.700 0.057 0.000 1.241 44 E HN 0.487 nan 8.360 nan 0.000 0.432 45 K N 1.578 122.007 120.400 0.047 0.000 2.385 45 K HA 0.472 4.793 4.320 0.001 0.000 0.248 45 K C -1.207 175.486 176.600 0.154 0.000 0.955 45 K CA -0.733 55.534 56.287 -0.033 0.000 0.816 45 K CB 1.866 34.393 32.500 0.045 0.000 1.250 45 K HN 0.474 nan 8.250 nan 0.000 0.434 46 F N 1.524 121.529 119.950 0.092 0.000 2.508 46 F HA 0.521 5.048 4.527 0.000 0.000 0.325 46 F C -0.258 175.443 175.800 -0.165 0.000 1.090 46 F CA -1.119 56.989 58.000 0.179 0.000 0.945 46 F CB 1.262 40.385 39.000 0.205 0.000 1.156 46 F HN 0.307 nan 8.300 nan 0.000 0.463 47 F N 1.954 122.181 119.950 0.462 0.000 2.603 47 F HA 0.622 5.149 4.527 0.001 0.000 0.317 47 F C -0.749 175.202 175.800 0.252 0.000 1.066 47 F CA -0.961 57.209 58.000 0.283 0.000 0.941 47 F CB 1.821 40.961 39.000 0.233 0.000 1.291 47 F HN 0.122 nan 8.300 nan 0.000 0.472 48 L N 2.995 124.428 121.223 0.349 0.000 2.313 48 L HA 0.540 4.880 4.340 0.001 0.000 0.283 48 L C -0.850 176.142 176.870 0.203 0.000 1.013 48 L CA -0.484 54.500 54.840 0.240 0.000 0.816 48 L CB 1.727 43.866 42.059 0.134 0.000 1.236 48 L HN 0.489 nan 8.230 nan 0.000 0.419 49 I N 3.652 124.312 120.570 0.151 0.000 2.361 49 I HA 0.362 4.532 4.170 0.001 0.000 0.282 49 I C 1.079 177.243 176.117 0.079 0.000 1.075 49 I CA 0.006 61.339 61.300 0.054 0.000 1.205 49 I CB 0.684 38.602 38.000 -0.136 0.000 1.406 49 I HN 0.913 nan 8.210 nan 0.000 0.481 50 G N 5.879 114.729 108.800 0.083 0.000 2.601 50 G HA2 -0.374 3.587 3.960 0.001 0.000 0.306 50 G HA3 -0.374 3.587 3.960 0.001 0.000 0.306 50 G C 0.456 175.411 174.900 0.092 0.000 1.172 50 G CA 0.650 45.801 45.100 0.084 0.000 0.966 50 G HN 0.754 nan 8.290 nan 0.000 0.542 51 D N 0.627 121.088 120.400 0.102 0.000 2.462 51 D HA 0.349 4.989 4.640 0.001 0.000 0.221 51 D C 0.740 177.128 176.300 0.147 0.000 1.173 51 D CA -0.257 53.804 54.000 0.103 0.000 0.831 51 D CB -0.230 40.617 40.800 0.079 0.000 1.001 51 D HN 0.612 nan 8.370 nan 0.000 0.499 52 I N 1.435 122.112 120.570 0.178 0.000 2.312 52 I HA 0.163 4.333 4.170 0.001 0.000 0.291 52 I C -0.231 176.071 176.117 0.309 0.000 1.031 52 I CA -1.034 60.407 61.300 0.235 0.000 1.293 52 I CB 0.634 38.793 38.000 0.265 0.000 1.403 52 I HN 0.007 nan 8.210 nan 0.000 0.484 53 W N 8.811 130.170 121.300 0.098 0.000 2.356 53 W HA 0.414 5.075 4.660 0.000 0.000 0.311 53 W C -1.113 175.493 176.519 0.145 0.000 1.328 53 W CA -0.610 56.786 57.345 0.085 0.000 1.251 53 W CB 0.467 29.927 29.460 0.001 0.000 1.280 53 W HN 0.100 nan 8.180 nan 0.000 0.524 54 V N 7.041 127.293 119.914 0.565 0.000 2.448 54 V HA 0.723 4.844 4.120 0.001 0.000 0.295 54 V C 0.191 176.611 176.094 0.544 0.000 1.025 54 V CA -1.064 61.486 62.300 0.417 0.000 0.859 54 V CB 0.722 32.807 31.823 0.437 0.000 0.988 54 V HN 0.672 nan 8.190 nan 0.000 0.431 55 A N 6.338 129.345 122.820 0.312 0.000 2.330 55 A HA 0.952 5.273 4.320 0.001 0.000 0.327 55 A C -0.550 177.287 177.584 0.422 0.000 1.155 55 A CA -0.604 51.730 52.037 0.496 0.000 0.803 55 A CB 0.966 20.147 19.000 0.302 0.000 1.208 55 A HN 1.033 nan 8.150 nan 0.000 0.477 56 I N -0.691 120.168 120.570 0.481 0.000 2.545 56 I HA 0.799 4.970 4.170 0.001 0.000 0.292 56 I C -0.849 175.444 176.117 0.295 0.000 1.040 56 I CA -0.936 60.594 61.300 0.385 0.000 1.068 56 I CB 1.991 40.237 38.000 0.410 0.000 1.251 56 I HN 0.582 nan 8.210 nan 0.000 0.424 57 M N 4.292 124.035 119.600 0.239 0.000 2.457 57 M HA 0.391 4.871 4.480 0.001 0.000 0.300 57 M C -0.702 175.699 176.300 0.167 0.000 1.141 57 M CA -0.669 54.740 55.300 0.181 0.000 0.901 57 M CB 2.283 34.975 32.600 0.154 0.000 1.687 57 M HN 0.596 nan 8.290 nan 0.000 0.449 58 Q N 1.475 121.355 119.800 0.133 0.000 2.313 58 Q HA 0.599 4.939 4.340 0.001 0.000 0.266 58 Q C -0.291 175.772 176.000 0.105 0.000 0.989 58 Q CA 0.669 56.543 55.803 0.117 0.000 0.890 58 Q CB 1.151 29.943 28.738 0.090 0.000 1.200 58 Q HN 0.955 nan 8.270 nan 0.000 0.396 59 G N 3.126 111.990 108.800 0.106 0.000 2.435 59 G HA2 0.098 4.059 3.960 0.001 0.000 0.228 59 G HA3 0.098 4.059 3.960 0.001 0.000 0.228 59 G C -1.375 173.577 174.900 0.086 0.000 1.198 59 G CA -0.551 44.603 45.100 0.089 0.000 0.948 59 G HN 0.439 nan 8.290 nan 0.000 0.487 60 E N 1.546 121.791 120.200 0.076 0.000 2.249 60 E HA 0.604 4.955 4.350 0.001 0.000 0.280 60 E C 0.629 177.265 176.600 0.061 0.000 1.016 60 E CA -0.142 56.293 56.400 0.058 0.000 0.830 60 E CB 1.180 30.904 29.700 0.040 0.000 1.081 60 E HN 0.835 nan 8.360 nan 0.000 0.395 61 K N 3.076 123.499 120.400 0.039 0.000 2.355 61 K HA 0.166 4.486 4.320 0.001 0.000 0.270 61 K C 0.466 177.053 176.600 -0.021 0.000 1.003 61 K CA -0.242 56.047 56.287 0.004 0.000 0.957 61 K CB -0.244 32.246 32.500 -0.016 0.000 0.939 61 K HN 0.579 nan 8.250 nan 0.000 0.482 62 L N 2.306 123.491 121.223 -0.064 0.000 2.660 62 L HA -0.003 4.337 4.340 0.001 0.000 0.272 62 L C 2.238 179.072 176.870 -0.059 0.000 1.194 62 L CA 0.299 55.107 54.840 -0.053 0.000 0.945 62 L CB -0.163 41.848 42.059 -0.080 0.000 1.212 62 L HN 0.989 nan 8.230 nan 0.000 0.490 63 A N 3.132 125.930 122.820 -0.037 0.000 1.944 63 A HA -0.221 4.099 4.320 0.001 0.000 0.222 63 A C 1.077 178.623 177.584 -0.064 0.000 1.237 63 A CA 2.496 54.508 52.037 -0.041 0.000 0.668 63 A CB -0.664 18.318 19.000 -0.029 0.000 0.830 63 A HN 0.808 nan 8.150 nan 0.000 0.471 64 E N -1.262 118.895 120.200 -0.071 0.000 2.317 64 E HA 0.670 5.021 4.350 0.001 0.000 0.270 64 E C -0.531 176.003 176.600 -0.110 0.000 0.885 64 E CA -0.845 55.499 56.400 -0.092 0.000 0.760 64 E CB 0.751 30.406 29.700 -0.076 0.000 1.227 64 E HN 0.554 nan 8.360 nan 0.000 0.434 65 R N 0.174 120.578 120.500 -0.160 0.000 2.500 65 R HA 0.696 5.036 4.340 0.001 0.000 0.275 65 R C 0.238 176.479 176.300 -0.098 0.000 1.051 65 R CA 0.383 56.388 56.100 -0.159 0.000 1.088 65 R CB 1.375 31.434 30.300 -0.401 0.000 1.063 65 R HN 0.797 nan 8.270 nan 0.000 0.511 66 S N 0.077 115.780 115.700 0.005 0.000 2.776 66 S HA 0.261 4.732 4.470 0.001 0.000 0.292 66 S C -0.297 174.331 174.600 0.047 0.000 1.187 66 S CA -0.903 57.239 58.200 -0.096 0.000 0.834 66 S CB 0.624 63.804 63.200 -0.033 0.000 1.199 66 S HN 0.679 nan 8.310 nan 0.000 0.514 67 Y N 0.685 121.030 120.300 0.075 0.000 2.468 67 Y HA 0.302 4.852 4.550 0.001 0.000 0.268 67 Y C 0.794 176.770 175.900 0.128 0.000 1.177 67 Y CA -0.929 57.214 58.100 0.070 0.000 1.265 67 Y CB 0.076 38.550 38.460 0.024 0.000 1.103 67 Y HN 0.477 nan 8.280 nan 0.000 0.522 68 N N 2.737 121.550 118.700 0.189 0.000 2.412 68 N HA -0.038 4.702 4.740 0.001 0.000 0.254 68 N C -0.504 175.067 175.510 0.102 0.000 1.232 68 N CA 0.911 54.009 53.050 0.079 0.000 0.880 68 N CB 0.263 38.770 38.487 0.033 0.000 1.076 68 N HN 0.483 nan 8.380 nan 0.000 0.458 69 H N -0.611 118.421 119.070 -0.063 0.000 3.064 69 H HA 0.357 4.914 4.556 0.001 0.000 0.352 69 H C -1.452 173.779 175.328 -0.161 0.000 1.260 69 H CA -0.802 55.160 56.048 -0.144 0.000 1.160 69 H CB 0.884 30.589 29.762 -0.095 0.000 1.879 69 H HN 0.153 nan 8.280 nan 0.000 0.544 70 I N 1.717 122.208 120.570 -0.131 0.000 2.404 70 I HA 0.553 4.723 4.170 0.001 0.000 0.293 70 I C 0.241 176.304 176.117 -0.090 0.000 0.992 70 I CA -0.506 60.691 61.300 -0.171 0.000 1.149 70 I CB 1.061 38.978 38.000 -0.137 0.000 1.315 70 I HN 0.782 nan 8.210 nan 0.000 0.446 71 A N 6.650 129.353 122.820 -0.195 0.000 2.355 71 A HA 0.830 5.150 4.320 0.001 0.000 0.317 71 A C -1.235 176.167 177.584 -0.304 0.000 1.094 71 A CA -0.388 51.596 52.037 -0.088 0.000 0.764 71 A CB 0.846 19.877 19.000 0.052 0.000 1.230 71 A HN 0.461 nan 8.150 nan 0.000 0.448 72 F N 0.958 120.979 119.950 0.119 0.000 2.492 72 F HA 0.569 5.096 4.527 0.000 0.000 0.327 72 F C 0.508 176.346 175.800 0.063 0.000 1.079 72 F CA -0.638 57.407 58.000 0.076 0.000 0.967 72 F CB 2.073 41.117 39.000 0.073 0.000 1.169 72 F HN 0.534 nan 8.300 nan 0.000 0.472 73 K N 3.904 124.440 120.400 0.227 0.000 2.201 73 K HA 0.651 4.971 4.320 0.001 0.000 0.278 73 K C -1.072 175.563 176.600 0.058 0.000 1.027 73 K CA -0.204 56.152 56.287 0.116 0.000 0.909 73 K CB 0.462 33.015 32.500 0.088 0.000 1.062 73 K HN 0.614 nan 8.250 nan 0.000 0.465 74 I N -1.127 119.436 120.570 -0.011 0.000 3.042 74 I HA 0.559 4.730 4.170 0.001 0.000 0.310 74 I C -0.801 175.322 176.117 0.009 0.000 1.117 74 I CA -1.283 59.989 61.300 -0.048 0.000 1.003 74 I CB 2.007 39.854 38.000 -0.255 0.000 1.228 74 I HN 0.553 nan 8.210 nan 0.000 0.443 75 D N 1.461 121.897 120.400 0.059 0.000 2.302 75 D HA 0.125 4.766 4.640 0.001 0.000 0.248 75 D C 0.576 176.934 176.300 0.098 0.000 1.094 75 D CA 0.116 54.154 54.000 0.064 0.000 0.897 75 D CB 1.595 42.439 40.800 0.072 0.000 1.200 75 D HN 0.742 nan 8.370 nan 0.000 0.429 76 D N 2.095 122.533 120.400 0.064 0.000 2.190 76 D HA -0.183 4.457 4.640 0.001 0.000 0.200 76 D C 1.719 178.091 176.300 0.119 0.000 0.992 76 D CA 1.551 55.597 54.000 0.077 0.000 0.854 76 D CB 0.076 40.875 40.800 -0.001 0.000 0.936 76 D HN 0.460 nan 8.370 nan 0.000 0.462 77 A N -0.121 122.756 122.820 0.095 0.000 2.121 77 A HA -0.105 4.215 4.320 0.001 0.000 0.218 77 A C 1.426 179.085 177.584 0.126 0.000 1.154 77 A CA 1.192 53.284 52.037 0.091 0.000 0.679 77 A CB -0.037 18.999 19.000 0.060 0.000 0.795 77 A HN 0.150 nan 8.150 nan 0.000 0.458 78 D N -1.812 118.696 120.400 0.180 0.000 2.349 78 D HA 0.089 4.729 4.640 0.001 0.000 0.214 78 D C 1.105 177.588 176.300 0.306 0.000 1.063 78 D CA -0.100 54.033 54.000 0.223 0.000 0.847 78 D CB -0.132 40.868 40.800 0.334 0.000 0.933 78 D HN 0.474 nan 8.370 nan 0.000 0.513 79 F N 2.166 122.197 119.950 0.134 0.000 2.069 79 F HA -0.226 4.302 4.527 0.001 0.000 0.298 79 F C 1.728 177.589 175.800 0.101 0.000 1.113 79 F CA 1.565 59.637 58.000 0.120 0.000 1.214 79 F CB 0.225 39.259 39.000 0.056 0.000 0.978 79 F HN -0.189 nan 8.300 nan 0.000 0.474 80 D N 0.322 120.882 120.400 0.266 0.000 2.123 80 D HA -0.209 4.431 4.640 0.001 0.000 0.196 80 D C 2.607 178.893 176.300 -0.023 0.000 0.992 80 D CA 1.937 56.007 54.000 0.117 0.000 0.833 80 D CB -0.690 40.184 40.800 0.123 0.000 0.954 80 D HN 0.371 nan 8.370 nan 0.000 0.455 81 R N 0.343 120.819 120.500 -0.041 0.000 2.083 81 R HA -0.187 4.153 4.340 0.001 0.000 0.237 81 R C 2.359 178.502 176.300 -0.261 0.000 1.137 81 R CA 1.768 57.771 56.100 -0.162 0.000 0.951 81 R CB -1.945 28.227 30.300 -0.214 0.000 0.851 81 R HN 0.371 nan 8.270 nan 0.000 0.434 82 Y N 0.459 120.644 120.300 -0.192 0.000 2.200 82 Y HA 0.009 4.559 4.550 0.001 0.000 0.290 82 Y C 3.153 178.856 175.900 -0.329 0.000 1.137 82 Y CA 1.257 59.200 58.100 -0.262 0.000 1.163 82 Y CB -0.268 38.038 38.460 -0.256 0.000 0.988 82 Y HN 0.427 nan 8.280 nan 0.000 0.518 83 A N 0.371 123.056 122.820 -0.225 0.000 1.978 83 A HA -0.234 4.086 4.320 0.001 0.000 0.220 83 A C 2.092 179.571 177.584 -0.175 0.000 1.170 83 A CA 2.152 54.046 52.037 -0.238 0.000 0.636 83 A CB -1.094 17.760 19.000 -0.242 0.000 0.810 83 A HN 0.507 nan 8.150 nan 0.000 0.448 84 E N 0.058 120.163 120.200 -0.158 0.000 2.158 84 E HA -0.117 4.234 4.350 0.001 0.000 0.191 84 E C 2.096 178.591 176.600 -0.176 0.000 0.982 84 E CA 1.041 57.358 56.400 -0.139 0.000 0.823 84 E CB -0.560 29.072 29.700 -0.114 0.000 0.766 84 E HN 0.758 nan 8.360 nan 0.000 0.468 85 R N -0.185 120.178 120.500 -0.229 0.000 2.073 85 R HA -0.064 4.277 4.340 0.001 0.000 0.234 85 R C 2.557 178.675 176.300 -0.303 0.000 1.134 85 R CA 1.446 57.386 56.100 -0.266 0.000 0.952 85 R CB -0.554 29.554 30.300 -0.321 0.000 0.850 85 R HN 0.357 nan 8.270 nan 0.000 0.433 86 V N 0.201 119.894 119.914 -0.369 0.000 2.261 86 V HA -0.178 3.943 4.120 0.001 0.000 0.246 86 V C 2.417 178.343 176.094 -0.280 0.000 1.047 86 V CA 2.159 64.173 62.300 -0.477 0.000 1.015 86 V CB -1.044 30.416 31.823 -0.606 0.000 0.642 86 V HN 0.574 nan 8.190 nan 0.000 0.446 87 G N 0.030 108.715 108.800 -0.192 0.000 2.476 87 G HA2 -0.372 3.588 3.960 0.001 0.000 0.218 87 G HA3 -0.372 3.588 3.960 0.001 0.000 0.218 87 G C 1.827 176.664 174.900 -0.104 0.000 1.164 87 G CA 1.794 46.825 45.100 -0.115 0.000 0.768 87 G HN 0.572 nan 8.290 nan 0.000 0.560 88 K N 0.389 120.715 120.400 -0.122 0.000 2.152 88 K HA 0.162 4.482 4.320 0.001 0.000 0.206 88 K C 2.279 178.821 176.600 -0.097 0.000 1.048 88 K CA 1.504 57.729 56.287 -0.103 0.000 0.933 88 K CB -0.686 31.745 32.500 -0.115 0.000 0.721 88 K HN 0.409 nan 8.250 nan 0.000 0.447 89 L N -0.500 120.648 121.223 -0.125 0.000 2.599 89 L HA 0.195 4.536 4.340 0.001 0.000 0.230 89 L C 1.663 178.495 176.870 -0.063 0.000 1.141 89 L CA 0.496 55.273 54.840 -0.104 0.000 0.877 89 L CB -0.062 41.908 42.059 -0.149 0.000 1.009 89 L HN 0.613 nan 8.230 nan 0.000 0.447 90 G N 0.689 109.457 108.800 -0.054 0.000 2.203 90 G HA2 -0.296 3.664 3.960 0.001 0.000 0.263 90 G HA3 -0.296 3.664 3.960 0.001 0.000 0.263 90 G C 0.233 175.138 174.900 0.008 0.000 1.012 90 G CA 0.003 45.091 45.100 -0.019 0.000 0.749 90 G HN 0.265 nan 8.290 nan 0.000 0.512 91 L N 0.040 121.259 121.223 -0.007 0.000 2.417 91 L HA 0.339 4.680 4.340 0.001 0.000 0.268 91 L C 0.735 177.676 176.870 0.118 0.000 1.158 91 L CA -0.712 54.170 54.840 0.070 0.000 0.819 91 L CB 0.642 42.725 42.059 0.040 0.000 1.112 91 L HN 0.150 nan 8.230 nan 0.000 0.458 92 D N 3.759 124.280 120.400 0.201 0.000 2.363 92 D HA 0.200 4.840 4.640 0.001 0.000 0.263 92 D C -0.557 175.909 176.300 0.276 0.000 1.258 92 D CA 0.358 54.488 54.000 0.217 0.000 0.907 92 D CB 0.498 41.445 40.800 0.244 0.000 1.107 92 D HN 0.304 nan 8.370 nan 0.000 0.495 93 M N 3.997 123.717 119.600 0.201 0.000 2.395 93 M HA 0.300 4.780 4.480 0.001 0.000 0.307 93 M C -0.663 175.741 176.300 0.174 0.000 1.091 93 M CA -0.982 54.443 55.300 0.209 0.000 0.919 93 M CB 1.923 34.597 32.600 0.124 0.000 1.662 93 M HN 0.246 nan 8.290 nan 0.000 0.440 94 R N 5.139 125.756 120.500 0.196 0.000 2.401 94 R HA 0.319 4.659 4.340 0.001 0.000 0.299 94 R C -2.470 173.920 176.300 0.151 0.000 1.064 94 R CA -1.049 55.148 56.100 0.162 0.000 1.000 94 R CB 0.297 30.696 30.300 0.165 0.000 0.973 94 R HN 0.383 nan 8.270 nan 0.000 0.438 95 P HA 0.060 nan 4.420 nan 0.000 0.260 95 P C -2.413 174.972 177.300 0.142 0.000 1.185 95 P CA -0.765 62.401 63.100 0.110 0.000 0.763 95 P CB 0.073 31.823 31.700 0.084 0.000 0.776 96 P HA 0.082 nan 4.420 nan 0.000 0.264 96 P C 0.247 177.648 177.300 0.169 0.000 1.193 96 P CA 0.271 63.522 63.100 0.253 0.000 0.763 96 P CB 0.281 32.221 31.700 0.400 0.000 0.810 97 R N 4.673 125.261 120.500 0.147 0.000 2.458 97 R HA 0.177 4.518 4.340 0.001 0.000 0.303 97 R C -2.028 174.293 176.300 0.035 0.000 1.013 97 R CA -1.255 54.893 56.100 0.080 0.000 1.026 97 R CB -1.746 28.598 30.300 0.072 0.000 0.948 97 R HN 0.460 nan 8.270 nan 0.000 0.417 98 P HA 0.209 nan 4.420 nan 0.000 0.252 98 P C -0.103 177.177 177.300 -0.033 0.000 1.183 98 P CA 0.860 63.959 63.100 -0.001 0.000 0.973 98 P CB 0.295 32.000 31.700 0.010 0.000 0.990 104 G N 1.066 109.830 108.800 -0.060 0.000 2.441 104 G HA2 0.273 4.234 3.960 0.001 0.000 0.233 104 G HA3 0.273 4.234 3.960 0.001 0.000 0.233 104 G C -0.395 174.526 174.900 0.035 0.000 1.703 104 G CA 0.100 45.187 45.100 -0.021 0.000 1.020 104 G HN 0.436 nan 8.290 nan 0.000 0.600 105 R N -0.025 120.455 120.500 -0.033 0.000 2.720 105 R HA 0.851 5.191 4.340 0.001 0.000 0.272 105 R C -0.363 176.086 176.300 0.248 0.000 0.991 105 R CA -0.612 55.484 56.100 -0.006 0.000 1.010 105 R CB 1.924 31.986 30.300 -0.397 0.000 1.141 105 R HN 0.277 nan 8.270 nan 0.000 0.494 106 S N 0.930 116.805 115.700 0.292 0.000 2.569 106 S HA 0.539 5.010 4.470 0.001 0.000 0.280 106 S C -0.678 174.017 174.600 0.158 0.000 1.111 106 S CA -0.692 57.605 58.200 0.162 0.000 0.887 106 S CB 1.678 64.708 63.200 -0.284 0.000 1.095 106 S HN 0.375 nan 8.310 nan 0.000 0.476 107 I N 2.531 123.056 120.570 -0.075 0.000 2.378 107 I HA 0.411 4.581 4.170 0.001 0.000 0.291 107 I C -1.435 174.586 176.117 -0.161 0.000 0.992 107 I CA -0.561 60.693 61.300 -0.077 0.000 1.154 107 I CB 1.086 38.985 38.000 -0.169 0.000 1.315 107 I HN 0.580 nan 8.210 nan 0.000 0.448 108 Y N 6.667 127.031 120.300 0.106 0.000 2.377 108 Y HA 0.638 5.188 4.550 0.001 0.000 0.339 108 Y C -0.228 175.756 175.900 0.140 0.000 1.011 108 Y CA -0.777 57.333 58.100 0.017 0.000 1.093 108 Y CB 1.631 40.017 38.460 -0.123 0.000 1.201 108 Y HN 0.446 nan 8.280 nan 0.000 0.455 109 F N -0.359 119.639 119.950 0.079 0.000 2.668 109 F HA 0.685 5.212 4.527 0.001 0.000 0.309 109 F C -2.144 173.651 175.800 -0.008 0.000 1.117 109 F CA -1.964 56.073 58.000 0.062 0.000 0.951 109 F CB 1.120 40.164 39.000 0.073 0.000 1.323 109 F HN 0.298 nan 8.300 nan 0.000 0.451 110 Y N 1.601 122.071 120.300 0.284 0.000 2.352 110 Y HA 0.339 4.889 4.550 0.001 0.000 0.326 110 Y C 0.464 176.588 175.900 0.373 0.000 1.166 110 Y CA -0.311 57.914 58.100 0.208 0.000 1.182 110 Y CB 1.097 39.641 38.460 0.140 0.000 1.216 110 Y HN 0.778 nan 8.280 nan 0.000 0.474 111 D N -0.538 120.178 120.400 0.526 0.000 2.342 111 D HA -0.008 4.632 4.640 0.001 0.000 0.284 111 D C 0.047 176.535 176.300 0.313 0.000 1.198 111 D CA 0.042 54.312 54.000 0.451 0.000 1.061 111 D CB 0.169 41.240 40.800 0.451 0.000 1.130 111 D HN 0.394 nan 8.370 nan 0.000 0.541 112 D N -1.439 119.098 120.400 0.229 0.000 2.340 112 D HA 0.063 4.703 4.640 0.001 0.000 0.220 112 D C -0.231 176.130 176.300 0.101 0.000 1.039 112 D CA 0.388 54.474 54.000 0.144 0.000 0.866 112 D CB 0.050 40.920 40.800 0.116 0.000 0.913 112 D HN 0.327 nan 8.370 nan 0.000 0.523 113 D N 0.468 120.932 120.400 0.107 0.000 2.720 113 D HA 0.054 4.694 4.640 0.001 0.000 0.285 113 D C -0.110 176.040 176.300 -0.250 0.000 1.359 113 D CA -0.326 53.655 54.000 -0.031 0.000 0.818 113 D CB 0.498 41.336 40.800 0.064 0.000 1.108 113 D HN -0.109 nan 8.370 nan 0.000 0.474 114 N N 0.928 119.571 118.700 -0.094 0.000 2.741 114 N HA -0.181 4.559 4.740 0.001 0.000 0.251 114 N C -0.675 174.874 175.510 0.064 0.000 1.112 114 N CA 0.834 53.823 53.050 -0.101 0.000 0.750 114 N CB -1.961 36.401 38.487 -0.209 0.000 1.119 114 N HN 0.575 nan 8.380 nan 0.000 0.561 115 H N 0.120 119.353 119.070 0.272 0.000 2.604 115 H HA 0.341 4.897 4.556 0.001 0.000 0.306 115 H C 0.904 176.164 175.328 -0.114 0.000 1.075 115 H CA -0.339 55.734 56.048 0.041 0.000 1.357 115 H CB 0.912 30.584 29.762 -0.150 0.000 1.426 115 H HN 0.153 nan 8.280 nan 0.000 0.470 116 M N 4.468 123.949 119.600 -0.197 0.000 2.185 116 M HA 0.299 4.779 4.480 0.001 0.000 0.357 116 M C -1.488 174.415 176.300 -0.662 0.000 1.260 116 M CA -0.098 54.854 55.300 -0.580 0.000 1.124 116 M CB 0.258 32.535 32.600 -0.539 0.000 1.600 116 M HN 0.470 nan 8.290 nan 0.000 0.467 117 F N 2.428 122.065 119.950 -0.522 0.000 2.579 117 F HA 0.536 5.063 4.527 0.000 0.000 0.324 117 F C -0.170 175.407 175.800 -0.372 0.000 1.058 117 F CA -0.574 57.171 58.000 -0.426 0.000 0.944 117 F CB 1.792 40.407 39.000 -0.641 0.000 1.245 117 F HN 0.508 nan 8.300 nan 0.000 0.477 118 E N 2.176 122.441 120.200 0.109 0.000 2.292 118 E HA 0.575 4.925 4.350 0.001 0.000 0.272 118 E C -2.068 174.629 176.600 0.163 0.000 0.881 118 E CA -0.644 55.730 56.400 -0.044 0.000 0.754 118 E CB 1.834 31.405 29.700 -0.214 0.000 1.201 118 E HN 0.617 nan 8.360 nan 0.000 0.425 119 L N 3.695 124.972 121.223 0.089 0.000 2.313 119 L HA 0.479 4.819 4.340 0.001 0.000 0.283 119 L C -0.680 176.239 176.870 0.081 0.000 1.013 119 L CA -0.908 53.994 54.840 0.103 0.000 0.816 119 L CB 1.421 43.455 42.059 -0.041 0.000 1.236 119 L HN 0.552 nan 8.230 nan 0.000 0.419 120 H N 0.624 119.694 119.070 -0.000 0.000 2.667 120 H HA 0.281 4.837 4.556 0.001 0.000 0.353 120 H C 0.467 175.822 175.328 0.046 0.000 1.072 120 H CA -0.491 55.565 56.048 0.012 0.000 1.214 120 H CB 1.961 31.721 29.762 -0.003 0.000 1.600 120 H HN 0.613 nan 8.280 nan 0.000 0.527 121 T N 0.581 114.943 114.554 -0.320 0.000 3.065 121 T HA 0.281 4.632 4.350 0.001 0.000 0.252 121 T C 1.027 175.491 174.700 -0.393 0.000 1.099 121 T CA 0.258 62.209 62.100 -0.248 0.000 1.063 121 T CB -0.005 68.816 68.868 -0.078 0.000 0.948 121 T HN 0.532 nan 8.240 nan 0.000 0.506 122 G N 1.181 109.464 108.800 -0.862 0.000 2.531 122 G HA2 0.562 4.523 3.960 0.001 0.000 0.313 122 G HA3 0.562 4.523 3.960 0.001 0.000 0.313 122 G C -0.358 174.434 174.900 -0.180 0.000 1.238 122 G CA -0.294 44.549 45.100 -0.428 0.000 0.994 122 G HN 0.526 nan 8.290 nan 0.000 0.493 123 T N -2.045 112.503 114.554 -0.011 0.000 2.940 123 T HA 0.403 4.754 4.350 0.001 0.000 0.288 123 T C 1.211 175.961 174.700 0.083 0.000 1.045 123 T CA -0.612 61.515 62.100 0.045 0.000 1.018 123 T CB 1.538 70.417 68.868 0.019 0.000 1.151 123 T HN 0.374 nan 8.240 nan 0.000 0.529 124 L N 1.250 122.514 121.223 0.068 0.000 2.012 124 L HA 0.002 4.342 4.340 0.001 0.000 0.210 124 L C 2.545 179.438 176.870 0.039 0.000 1.073 124 L CA 2.344 57.215 54.840 0.053 0.000 0.748 124 L CB -1.642 40.437 42.059 0.033 0.000 0.891 124 L HN 0.961 nan 8.230 nan 0.000 0.431 125 T N -0.381 114.190 114.554 0.029 0.000 2.635 125 T HA -0.262 4.089 4.350 0.001 0.000 0.267 125 T C 1.735 176.449 174.700 0.023 0.000 1.040 125 T CA 2.039 64.152 62.100 0.021 0.000 1.156 125 T CB -0.310 68.567 68.868 0.016 0.000 0.863 125 T HN 0.473 nan 8.240 nan 0.000 0.430 126 E N 0.243 120.459 120.200 0.026 0.000 2.051 126 E HA -0.147 4.203 4.350 0.001 0.000 0.192 126 E C 2.424 179.045 176.600 0.035 0.000 0.991 126 E CA 1.014 57.429 56.400 0.025 0.000 0.799 126 E CB -0.110 29.602 29.700 0.019 0.000 0.748 126 E HN 0.275 nan 8.360 nan 0.000 0.449 127 R N 0.821 121.353 120.500 0.053 0.000 2.096 127 R HA -0.103 4.238 4.340 0.001 0.000 0.235 127 R C 2.025 178.346 176.300 0.034 0.000 1.127 127 R CA 1.011 57.145 56.100 0.057 0.000 0.968 127 R CB -0.236 30.110 30.300 0.077 0.000 0.861 127 R HN 0.147 nan 8.270 nan 0.000 0.440 128 L N 0.445 121.684 121.223 0.027 0.000 2.549 128 L HA 0.021 4.362 4.340 0.001 0.000 0.230 128 L C 1.068 177.947 176.870 0.015 0.000 1.162 128 L CA 0.242 55.093 54.840 0.018 0.000 0.834 128 L CB -0.488 41.580 42.059 0.014 0.000 0.947 128 L HN 0.270 nan 8.230 nan 0.000 0.452 129 A N 0.000 122.830 122.820 0.017 0.000 2.254 129 A HA 0.000 4.320 4.320 0.001 0.000 0.244 129 A CA 0.000 52.045 52.037 0.013 0.000 0.836 129 A CB 0.000 19.007 19.000 0.011 0.000 0.831 129 A HN 0.000 nan 8.150 nan 0.000 0.486