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 1e4j_1_A DATA FIRST_RESID 2 DATA SEQUENCE LPKAVVFLEP QWYSVLEKDS VTLKcQGAYS PEDNSTQWFH NESLISSQAS DATA SEQUENCE SYFIDAATVN DSGEYRcQTN LSTLSDPVQL EVHIGWLLLQ APRWVFKEED DATA SEQUENCE PIHLRcHSWK NTALHKVTYL QNGKDRKYFH HNSDFHIPKA TLKDSGSYFc DATA SEQUENCE RGLVGSKNVS SETVNITITQ G 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 L HA 0.000 nan 4.340 nan 0.000 0.249 2 L C 0.000 176.843 176.870 -0.045 0.000 1.165 2 L CA 0.000 54.817 54.840 -0.038 0.000 0.813 2 L CB 0.000 42.041 42.059 -0.030 0.000 0.961 3 P HA 0.245 nan 4.420 nan 0.000 0.275 3 P C -1.172 176.084 177.300 -0.073 0.000 1.228 3 P CA 0.047 63.113 63.100 -0.056 0.000 0.786 3 P CB 0.762 32.428 31.700 -0.056 0.000 0.927 4 K N 1.227 121.582 120.400 -0.075 0.000 2.138 4 K HA 0.676 4.991 4.320 -0.009 0.000 0.263 4 K C -0.449 176.083 176.600 -0.113 0.000 0.965 4 K CA -0.729 55.504 56.287 -0.091 0.000 0.868 4 K CB 1.164 33.616 32.500 -0.080 0.000 1.083 4 K HN 0.576 nan 8.250 nan 0.000 0.443 5 A N 2.287 125.023 122.820 -0.140 0.000 2.332 5 A HA 0.478 4.792 4.320 -0.009 0.000 0.258 5 A C -0.774 176.690 177.584 -0.200 0.000 1.087 5 A CA -0.493 51.437 52.037 -0.178 0.000 0.802 5 A CB 0.698 19.573 19.000 -0.208 0.000 1.042 5 A HN 0.444 nan 8.150 nan 0.000 0.489 6 V N 0.860 120.605 119.914 -0.281 0.000 2.789 6 V HA 0.454 4.569 4.120 -0.009 0.000 0.311 6 V C -0.556 175.226 176.094 -0.520 0.000 1.073 6 V CA -0.607 61.451 62.300 -0.404 0.000 0.921 6 V CB 1.790 33.281 31.823 -0.554 0.000 1.009 6 V HN 0.641 nan 8.190 nan 0.000 0.426 7 V N 4.380 124.068 119.914 -0.378 0.000 2.370 7 V HA 0.544 4.658 4.120 -0.009 0.000 0.283 7 V C -0.727 175.252 176.094 -0.191 0.000 1.023 7 V CA -0.326 61.868 62.300 -0.176 0.000 0.857 7 V CB 1.090 32.978 31.823 0.109 0.000 0.985 7 V HN 0.629 nan 8.190 nan 0.000 0.443 8 F N 4.304 124.334 119.950 0.134 0.000 2.458 8 F HA 0.645 5.167 4.527 -0.008 0.000 0.330 8 F C 0.078 175.925 175.800 0.078 0.000 1.082 8 F CA -1.141 56.907 58.000 0.080 0.000 0.995 8 F CB 1.465 40.495 39.000 0.051 0.000 1.170 8 F HN 0.193 nan 8.300 nan 0.000 0.478 9 L N 1.831 123.205 121.223 0.251 0.000 2.295 9 L HA 0.472 4.807 4.340 -0.009 0.000 0.285 9 L C -0.615 176.278 176.870 0.038 0.000 1.035 9 L CA -0.456 54.455 54.840 0.118 0.000 0.806 9 L CB 1.721 43.838 42.059 0.095 0.000 1.214 9 L HN 0.624 nan 8.230 nan 0.000 0.426 10 E N 5.085 125.293 120.200 0.014 0.000 2.235 10 E HA 0.399 4.744 4.350 -0.009 0.000 0.252 10 E C -2.507 174.072 176.600 -0.035 0.000 0.886 10 E CA -1.734 54.644 56.400 -0.036 0.000 0.767 10 E CB 1.600 31.293 29.700 -0.011 0.000 1.205 10 E HN 0.226 nan 8.360 nan 0.000 0.421 11 P HA -0.019 nan 4.420 nan 0.000 0.272 11 P C 0.124 177.195 177.300 -0.381 0.000 1.230 11 P CA -0.175 62.776 63.100 -0.247 0.000 0.788 11 P CB 0.625 32.196 31.700 -0.215 0.000 0.949 12 Q N 0.092 119.521 119.800 -0.618 0.000 2.449 12 Q HA -0.172 4.162 4.340 -0.009 0.000 0.214 12 Q C -0.496 175.307 176.000 -0.328 0.000 0.986 12 Q CA 1.025 56.524 55.803 -0.505 0.000 0.893 12 Q CB -0.737 27.666 28.738 -0.559 0.000 0.940 12 Q HN 0.462 nan 8.270 nan 0.000 0.477 13 W N 1.810 123.120 121.300 0.016 0.000 2.368 13 W HA 0.174 4.826 4.660 -0.014 0.000 0.316 13 W C 0.995 177.547 176.519 0.056 0.000 1.375 13 W CA -1.224 56.123 57.345 0.002 0.000 1.261 13 W CB 0.097 29.494 29.460 -0.105 0.000 1.298 13 W HN 0.117 nan 8.180 nan 0.000 0.539 14 Y N 0.588 121.078 120.300 0.317 0.000 2.314 14 Y HA 0.062 4.607 4.550 -0.008 0.000 0.293 14 Y C 1.061 177.116 175.900 0.257 0.000 1.129 14 Y CA 0.467 58.731 58.100 0.273 0.000 1.201 14 Y CB -0.561 38.101 38.460 0.338 0.000 0.999 14 Y HN 0.248 nan 8.280 nan 0.000 0.541 15 S N 1.701 117.208 115.700 -0.322 0.000 2.433 15 S HA 0.624 5.089 4.470 -0.009 0.000 0.310 15 S C -0.532 174.049 174.600 -0.031 0.000 1.097 15 S CA -0.532 57.558 58.200 -0.183 0.000 1.103 15 S CB 0.350 63.274 63.200 -0.460 0.000 0.992 15 S HN 0.442 nan 8.310 nan 0.000 0.469 16 V N 3.221 123.184 119.914 0.082 0.000 3.113 16 V HA 0.802 4.917 4.120 -0.009 0.000 0.316 16 V C -0.864 175.305 176.094 0.124 0.000 1.125 16 V CA -1.089 61.253 62.300 0.070 0.000 1.026 16 V CB 1.506 33.353 31.823 0.039 0.000 1.080 16 V HN 0.643 nan 8.190 nan 0.000 0.444 17 L N 0.882 122.164 121.223 0.097 0.000 2.334 17 L HA 0.559 4.894 4.340 -0.009 0.000 0.272 17 L C 0.424 177.253 176.870 -0.068 0.000 1.020 17 L CA -0.302 54.592 54.840 0.089 0.000 0.812 17 L CB 1.337 43.450 42.059 0.090 0.000 1.264 17 L HN 0.874 nan 8.230 nan 0.000 0.439 18 E N 2.730 122.886 120.200 -0.074 0.000 2.413 18 E HA 0.007 4.352 4.350 -0.009 0.000 0.263 18 E C -0.050 176.207 176.600 -0.571 0.000 1.015 18 E CA 0.504 56.789 56.400 -0.192 0.000 0.916 18 E CB 0.301 30.021 29.700 0.034 0.000 0.947 18 E HN 0.449 nan 8.360 nan 0.000 0.440 19 K N 0.690 120.860 120.400 -0.384 0.000 3.533 19 K HA -0.125 4.190 4.320 -0.009 0.000 0.289 19 K C -0.667 175.747 176.600 -0.310 0.000 1.317 19 K CA 0.720 56.768 56.287 -0.398 0.000 0.967 19 K CB -0.636 31.505 32.500 -0.598 0.000 1.323 19 K HN 0.503 nan 8.250 nan 0.000 0.477 20 D N 0.891 121.141 120.400 -0.249 0.000 2.313 20 D HA 0.219 4.854 4.640 -0.009 0.000 0.247 20 D C -0.062 176.147 176.300 -0.152 0.000 1.094 20 D CA 0.102 54.016 54.000 -0.144 0.000 0.925 20 D CB 1.257 42.014 40.800 -0.071 0.000 1.188 20 D HN -0.056 nan 8.370 nan 0.000 0.430 21 S N 0.268 115.908 115.700 -0.101 0.000 2.499 21 S HA 0.546 5.010 4.470 -0.009 0.000 0.279 21 S C -0.339 174.228 174.600 -0.056 0.000 1.219 21 S CA -0.715 57.422 58.200 -0.104 0.000 1.062 21 S CB 0.975 64.220 63.200 0.075 0.000 0.978 21 S HN 0.172 nan 8.310 nan 0.000 0.489 22 V N 2.753 122.584 119.914 -0.140 0.000 2.760 22 V HA 0.572 4.687 4.120 -0.009 0.000 0.309 22 V C -0.377 175.676 176.094 -0.067 0.000 1.077 22 V CA -0.825 61.419 62.300 -0.093 0.000 0.910 22 V CB 2.200 33.928 31.823 -0.160 0.000 1.008 22 V HN 0.818 nan 8.190 nan 0.000 0.424 23 T N 5.203 119.767 114.554 0.017 0.000 2.809 23 T HA 0.663 5.007 4.350 -0.009 0.000 0.284 23 T C -0.580 174.108 174.700 -0.021 0.000 0.992 23 T CA -0.283 61.841 62.100 0.040 0.000 0.957 23 T CB 1.105 70.025 68.868 0.086 0.000 0.942 23 T HN 0.387 nan 8.240 nan 0.000 0.439 24 L N 3.871 125.030 121.223 -0.106 0.000 2.265 24 L HA 0.454 4.788 4.340 -0.009 0.000 0.289 24 L C 0.388 177.385 176.870 0.211 0.000 1.033 24 L CA -0.407 54.424 54.840 -0.015 0.000 0.814 24 L CB 0.733 42.644 42.059 -0.246 0.000 1.203 24 L HN 0.354 nan 8.230 nan 0.000 0.423 25 K N 2.248 122.866 120.400 0.362 0.000 2.159 25 K HA 0.488 4.803 4.320 -0.009 0.000 0.266 25 K C -1.061 175.802 176.600 0.439 0.000 0.975 25 K CA -0.574 55.976 56.287 0.439 0.000 0.865 25 K CB 1.941 34.675 32.500 0.389 0.000 1.087 25 K HN 0.498 nan 8.250 nan 0.000 0.446 26 c N 2.998 121.822 118.600 0.374 0.000 2.322 26 c HA 0.257 4.821 4.570 -0.009 0.000 0.324 26 c C -0.453 173.669 174.090 0.052 0.000 1.284 26 c CA -0.394 55.956 56.329 0.035 0.000 1.606 26 c CB 0.506 42.875 42.510 -0.235 0.000 2.251 26 c HN 0.823 nan 8.230 nan 0.000 0.502 27 Q N 3.956 123.712 119.800 -0.073 0.000 2.400 27 Q HA 0.604 4.938 4.340 -0.009 0.000 0.255 27 Q C -0.095 175.848 176.000 -0.094 0.000 1.008 27 Q CA -0.090 55.714 55.803 0.002 0.000 0.841 27 Q CB 0.963 29.731 28.738 0.049 0.000 1.220 27 Q HN 1.016 nan 8.270 nan 0.000 0.474 28 G N 1.440 110.172 108.800 -0.114 0.000 2.727 28 G HA2 0.739 4.693 3.960 -0.009 0.000 0.289 28 G HA3 0.739 4.693 3.960 -0.009 0.000 0.289 28 G C -1.758 172.924 174.900 -0.363 0.000 1.418 28 G CA -0.473 44.463 45.100 -0.273 0.000 0.818 28 G HN 0.633 nan 8.290 nan 0.000 0.486 29 A N -0.669 121.910 122.820 -0.403 0.000 2.312 29 A HA 0.864 5.178 4.320 -0.009 0.000 0.326 29 A C -1.419 175.891 177.584 -0.457 0.000 1.172 29 A CA -0.492 51.372 52.037 -0.289 0.000 0.821 29 A CB 0.670 19.594 19.000 -0.128 0.000 1.166 29 A HN 0.615 nan 8.150 nan 0.000 0.493 30 Y N 0.254 120.551 120.300 -0.005 0.000 2.570 30 Y HA 0.620 5.164 4.550 -0.010 0.000 0.345 30 Y C 0.589 176.488 175.900 -0.001 0.000 1.014 30 Y CA -0.612 57.486 58.100 -0.003 0.000 1.063 30 Y CB 2.311 40.772 38.460 0.002 0.000 1.272 30 Y HN 0.715 nan 8.280 nan 0.000 0.477 31 S N -0.399 115.405 115.700 0.174 0.000 2.521 31 S HA 0.414 4.878 4.470 -0.009 0.000 0.295 31 S C -2.602 172.050 174.600 0.087 0.000 1.098 31 S CA -1.737 56.520 58.200 0.095 0.000 0.999 31 S CB 2.076 65.310 63.200 0.056 0.000 1.034 31 S HN 0.373 nan 8.310 nan 0.000 0.483 32 P HA -0.257 nan 4.420 nan 0.000 0.219 32 P C 1.200 178.517 177.300 0.027 0.000 1.147 32 P CA 1.728 64.847 63.100 0.033 0.000 0.821 32 P CB 0.003 31.716 31.700 0.022 0.000 0.771 33 E N -1.266 118.954 120.200 0.034 0.000 2.112 33 E HA -0.068 4.277 4.350 -0.009 0.000 0.190 33 E C 0.454 177.074 176.600 0.034 0.000 0.979 33 E CA 0.662 57.079 56.400 0.028 0.000 0.814 33 E CB -0.281 29.434 29.700 0.025 0.000 0.762 33 E HN 0.106 nan 8.360 nan 0.000 0.460 34 D N 0.015 120.448 120.400 0.055 0.000 2.440 34 D HA 0.178 4.812 4.640 -0.009 0.000 0.252 34 D C -0.442 175.929 176.300 0.118 0.000 1.180 34 D CA -0.540 53.501 54.000 0.070 0.000 0.894 34 D CB 0.688 41.528 40.800 0.066 0.000 1.111 34 D HN -0.087 nan 8.370 nan 0.000 0.544 35 N N 1.086 119.825 118.700 0.066 0.000 2.280 35 N HA 0.004 4.739 4.740 -0.009 0.000 0.192 35 N C 0.256 175.770 175.510 0.006 0.000 1.109 35 N CA 0.035 53.079 53.050 -0.009 0.000 0.855 35 N CB 0.461 38.883 38.487 -0.108 0.000 0.974 35 N HN 0.461 nan 8.380 nan 0.000 0.482 36 S N -0.040 115.721 115.700 0.102 0.000 2.603 36 S HA 0.391 4.855 4.470 -0.009 0.000 0.268 36 S C 0.255 174.982 174.600 0.211 0.000 1.317 36 S CA -0.209 58.062 58.200 0.119 0.000 1.012 36 S CB 1.617 64.862 63.200 0.074 0.000 0.926 36 S HN -0.041 nan 8.310 nan 0.000 0.539 37 T N 2.008 116.662 114.554 0.167 0.000 2.863 37 T HA 0.461 4.805 4.350 -0.009 0.000 0.285 37 T C -0.987 173.689 174.700 -0.040 0.000 1.009 37 T CA -0.601 61.545 62.100 0.076 0.000 0.989 37 T CB 1.526 70.452 68.868 0.097 0.000 1.004 37 T HN 0.652 nan 8.240 nan 0.000 0.455 38 Q N 1.361 121.062 119.800 -0.166 0.000 2.290 38 Q HA 0.468 4.802 4.340 -0.009 0.000 0.259 38 Q C -1.340 174.428 176.000 -0.386 0.000 0.941 38 Q CA -0.235 55.434 55.803 -0.223 0.000 0.912 38 Q CB 1.394 30.035 28.738 -0.162 0.000 1.244 38 Q HN 0.595 nan 8.270 nan 0.000 0.441 39 W N 2.671 123.790 121.300 -0.302 0.000 2.551 39 W HA 0.609 5.263 4.660 -0.009 0.000 0.330 39 W C -0.886 175.374 176.519 -0.433 0.000 1.063 39 W CA -0.410 56.812 57.345 -0.205 0.000 1.222 39 W CB 1.072 30.426 29.460 -0.175 0.000 1.349 39 W HN 0.488 nan 8.180 nan 0.000 0.536 40 F N 1.958 122.081 119.950 0.288 0.000 2.507 40 F HA 0.213 4.734 4.527 -0.010 0.000 0.328 40 F C -0.000 175.886 175.800 0.144 0.000 1.136 40 F CA -1.014 57.077 58.000 0.153 0.000 0.930 40 F CB 1.364 40.401 39.000 0.062 0.000 1.166 40 F HN 0.261 nan 8.300 nan 0.000 0.436 41 H N 4.583 123.682 119.070 0.049 0.000 2.556 41 H HA 0.337 4.888 4.556 -0.009 0.000 0.310 41 H C 0.341 175.586 175.328 -0.138 0.000 1.057 41 H CA 0.088 55.974 56.048 -0.271 0.000 1.264 41 H CB 0.497 30.105 29.762 -0.256 0.000 1.404 41 H HN 0.948 nan 8.280 nan 0.000 0.462 42 N N 3.129 121.715 118.700 -0.190 0.000 3.267 42 N HA -0.325 4.409 4.740 -0.009 0.000 0.194 42 N C 0.261 175.739 175.510 -0.054 0.000 0.368 42 N CA 2.193 55.140 53.050 -0.172 0.000 2.017 42 N CB -0.620 37.679 38.487 -0.313 0.000 1.401 42 N HN 0.735 nan 8.380 nan 0.000 0.383 43 E N -0.705 119.473 120.200 -0.037 0.000 2.676 43 E HA 0.236 4.580 4.350 -0.009 0.000 0.225 43 E C -1.044 175.631 176.600 0.125 0.000 0.944 43 E CA -0.085 56.321 56.400 0.009 0.000 1.156 43 E CB 1.225 30.905 29.700 -0.033 0.000 1.117 43 E HN 0.190 nan 8.360 nan 0.000 0.523 44 S N 1.141 116.909 115.700 0.114 0.000 2.508 44 S HA 0.354 4.819 4.470 -0.009 0.000 0.284 44 S C -0.417 174.286 174.600 0.172 0.000 1.192 44 S CA -0.687 57.592 58.200 0.132 0.000 1.070 44 S CB 0.697 63.911 63.200 0.024 0.000 1.004 44 S HN 0.191 nan 8.310 nan 0.000 0.493 45 L N 6.925 128.200 121.223 0.086 0.000 2.416 45 L HA 0.511 4.845 4.340 -0.009 0.000 0.272 45 L C -0.221 176.570 176.870 -0.131 0.000 1.161 45 L CA 0.262 54.968 54.840 -0.223 0.000 0.845 45 L CB 0.174 42.088 42.059 -0.241 0.000 1.119 45 L HN 0.677 nan 8.230 nan 0.000 0.464 46 I N 0.514 120.986 120.570 -0.164 0.000 3.100 46 I HA 0.499 4.663 4.170 -0.009 0.000 0.312 46 I C 0.758 176.806 176.117 -0.114 0.000 1.063 46 I CA -0.713 60.521 61.300 -0.110 0.000 1.031 46 I CB 1.714 39.636 38.000 -0.131 0.000 1.243 46 I HN 0.525 nan 8.210 nan 0.000 0.483 47 S N 0.597 116.242 115.700 -0.092 0.000 2.481 47 S HA -0.064 4.401 4.470 -0.009 0.000 0.231 47 S C 1.007 175.585 174.600 -0.036 0.000 0.996 47 S CA 0.532 58.701 58.200 -0.052 0.000 0.942 47 S CB -0.339 62.847 63.200 -0.022 0.000 0.768 47 S HN 0.680 nan 8.310 nan 0.000 0.520 48 S N 1.923 117.567 115.700 -0.093 0.000 2.510 48 S HA 0.096 4.561 4.470 -0.009 0.000 0.279 48 S C 0.884 175.584 174.600 0.166 0.000 1.284 48 S CA -0.591 57.598 58.200 -0.019 0.000 1.059 48 S CB 0.432 63.475 63.200 -0.261 0.000 0.901 48 S HN 0.566 nan 8.310 nan 0.000 0.491 49 Q N 3.686 123.585 119.800 0.165 0.000 2.171 49 Q HA 0.490 4.824 4.340 -0.009 0.000 0.218 49 Q C 0.312 176.442 176.000 0.216 0.000 0.822 49 Q CA -0.496 55.416 55.803 0.181 0.000 0.987 49 Q CB 0.482 29.274 28.738 0.091 0.000 1.144 49 Q HN 0.566 nan 8.270 nan 0.000 0.494 50 A N 0.801 123.782 122.820 0.268 0.000 2.257 50 A HA 0.373 4.687 4.320 -0.009 0.000 0.289 50 A C 0.961 178.791 177.584 0.411 0.000 1.095 50 A CA -0.060 52.125 52.037 0.247 0.000 0.836 50 A CB 1.142 20.250 19.000 0.179 0.000 1.111 50 A HN 0.203 nan 8.150 nan 0.000 0.497 51 S N -0.421 115.455 115.700 0.294 0.000 2.399 51 S HA -0.063 4.401 4.470 -0.009 0.000 0.231 51 S C 0.824 175.720 174.600 0.493 0.000 1.022 51 S CA 1.547 59.957 58.200 0.349 0.000 0.983 51 S CB -0.466 62.860 63.200 0.211 0.000 0.803 51 S HN 1.382 nan 8.310 nan 0.000 0.480 52 S N 0.314 116.247 115.700 0.389 0.000 2.532 52 S HA 0.543 5.007 4.470 -0.009 0.000 0.299 52 S C -1.145 173.540 174.600 0.142 0.000 1.105 52 S CA -0.796 57.597 58.200 0.323 0.000 1.018 52 S CB 1.322 64.630 63.200 0.180 0.000 1.021 52 S HN 0.299 nan 8.310 nan 0.000 0.483 53 Y N 3.692 123.777 120.300 -0.358 0.000 2.341 53 Y HA 0.645 5.191 4.550 -0.008 0.000 0.340 53 Y C -1.378 174.368 175.900 -0.258 0.000 0.997 53 Y CA -1.972 55.785 58.100 -0.571 0.000 1.149 53 Y CB 0.654 38.312 38.460 -1.336 0.000 1.171 53 Y HN 0.739 nan 8.280 nan 0.000 0.494 54 F N 7.774 127.377 119.950 -0.579 0.000 2.427 54 F HA 0.575 5.096 4.527 -0.010 0.000 0.346 54 F C -1.124 174.255 175.800 -0.701 0.000 1.120 54 F CA -1.724 55.956 58.000 -0.533 0.000 1.033 54 F CB 0.647 39.490 39.000 -0.262 0.000 1.126 54 F HN 0.397 nan 8.300 nan 0.000 0.462 55 I N 7.273 127.138 120.570 -1.174 0.000 2.371 55 I HA 0.167 4.332 4.170 -0.009 0.000 0.282 55 I C 0.378 175.751 176.117 -1.240 0.000 1.031 55 I CA -0.548 60.137 61.300 -1.025 0.000 1.180 55 I CB 1.188 38.759 38.000 -0.714 0.000 1.336 55 I HN 0.604 nan 8.210 nan 0.000 0.467 56 D N 5.322 124.998 120.400 -1.206 0.000 2.117 56 D HA -0.114 4.520 4.640 -0.009 0.000 0.197 56 D C 0.659 176.695 176.300 -0.440 0.000 0.987 56 D CA 0.842 54.306 54.000 -0.895 0.000 0.829 56 D CB 0.317 40.842 40.800 -0.458 0.000 0.961 56 D HN 0.412 nan 8.370 nan 0.000 0.460 57 A N -0.009 122.599 122.820 -0.354 0.000 2.679 57 A HA 0.650 4.964 4.320 -0.009 0.000 0.288 57 A C -0.301 177.152 177.584 -0.219 0.000 1.160 57 A CA -0.348 51.543 52.037 -0.243 0.000 0.763 57 A CB 0.988 19.882 19.000 -0.177 0.000 1.270 57 A HN 0.381 nan 8.150 nan 0.000 0.417 58 A N 2.279 124.970 122.820 -0.215 0.000 2.511 58 A HA 0.567 4.882 4.320 -0.009 0.000 0.242 58 A C 0.922 178.446 177.584 -0.099 0.000 1.069 58 A CA 0.970 52.912 52.037 -0.159 0.000 0.763 58 A CB -0.245 18.674 19.000 -0.135 0.000 1.001 58 A HN 1.668 nan 8.150 nan 0.000 0.498 59 T N -1.107 113.413 114.554 -0.056 0.000 2.927 59 T HA 0.472 4.816 4.350 -0.009 0.000 0.286 59 T C 0.918 175.627 174.700 0.016 0.000 1.040 59 T CA -0.109 61.983 62.100 -0.013 0.000 1.010 59 T CB 0.926 69.792 68.868 -0.004 0.000 1.177 59 T HN 0.451 nan 8.240 nan 0.000 0.546 60 V N 1.267 121.199 119.914 0.030 0.000 2.759 60 V HA -0.102 4.012 4.120 -0.009 0.000 0.256 60 V C 2.135 178.265 176.094 0.060 0.000 1.080 60 V CA 1.732 64.053 62.300 0.035 0.000 1.101 60 V CB -1.434 30.403 31.823 0.023 0.000 0.698 60 V HN 0.832 nan 8.190 nan 0.000 0.477 61 N N 0.155 118.896 118.700 0.069 0.000 2.550 61 N HA -0.089 4.645 4.740 -0.009 0.000 0.186 61 N C 1.014 176.635 175.510 0.184 0.000 1.110 61 N CA 0.650 53.767 53.050 0.111 0.000 0.912 61 N CB 0.000 38.541 38.487 0.090 0.000 0.968 61 N HN 0.462 nan 8.380 nan 0.000 0.448 62 D N -0.049 120.426 120.400 0.125 0.000 2.339 62 D HA 0.072 4.706 4.640 -0.009 0.000 0.217 62 D C -0.012 176.419 176.300 0.219 0.000 1.050 62 D CA 0.340 54.406 54.000 0.110 0.000 0.856 62 D CB 0.264 41.082 40.800 0.029 0.000 0.922 62 D HN 0.065 nan 8.370 nan 0.000 0.518 63 S N 0.026 115.862 115.700 0.226 0.000 2.585 63 S HA 0.526 4.991 4.470 -0.009 0.000 0.273 63 S C 0.828 175.635 174.600 0.344 0.000 1.339 63 S CA 0.114 58.462 58.200 0.246 0.000 1.028 63 S CB 1.614 64.895 63.200 0.134 0.000 0.906 63 S HN 0.449 nan 8.310 nan 0.000 0.528 64 G N 1.521 110.499 108.800 0.297 0.000 2.315 64 G HA2 0.061 4.016 3.960 -0.009 0.000 0.296 64 G HA3 0.061 4.016 3.960 -0.009 0.000 0.296 64 G C -1.852 173.177 174.900 0.216 0.000 1.289 64 G CA -1.021 44.205 45.100 0.209 0.000 0.996 64 G HN 0.590 nan 8.290 nan 0.000 0.487 65 E N -0.429 119.829 120.200 0.097 0.000 2.249 65 E HA 0.545 4.890 4.350 -0.009 0.000 0.280 65 E C -1.330 175.292 176.600 0.036 0.000 1.016 65 E CA -0.233 56.245 56.400 0.130 0.000 0.830 65 E CB 1.512 31.261 29.700 0.082 0.000 1.081 65 E HN 0.379 nan 8.360 nan 0.000 0.395 66 Y N 1.297 121.758 120.300 0.268 0.000 2.376 66 Y HA 0.414 4.959 4.550 -0.008 0.000 0.340 66 Y C 0.151 176.228 175.900 0.294 0.000 0.965 66 Y CA -0.703 57.599 58.100 0.338 0.000 1.078 66 Y CB 1.686 40.366 38.460 0.366 0.000 1.193 66 Y HN 0.283 nan 8.280 nan 0.000 0.452 67 R N 1.827 122.590 120.500 0.439 0.000 2.837 67 R HA 0.867 5.201 4.340 -0.009 0.000 0.271 67 R C -1.453 174.977 176.300 0.217 0.000 0.993 67 R CA -0.818 55.434 56.100 0.253 0.000 0.931 67 R CB 1.959 32.326 30.300 0.112 0.000 1.206 67 R HN 0.839 nan 8.270 nan 0.000 0.474 68 c N -0.239 118.327 118.600 -0.057 0.000 3.086 68 c HA 0.755 5.319 4.570 -0.009 0.000 0.311 68 c C -1.483 172.482 174.090 -0.209 0.000 1.260 68 c CA -0.744 55.380 56.329 -0.342 0.000 1.426 68 c CB 1.571 43.431 42.510 -1.083 0.000 1.826 68 c HN 1.012 nan 8.230 nan 0.000 0.474 69 Q N 1.080 120.766 119.800 -0.191 0.000 2.435 69 Q HA 0.803 5.137 4.340 -0.009 0.000 0.282 69 Q C -0.705 175.198 176.000 -0.161 0.000 1.020 69 Q CA -0.316 55.406 55.803 -0.135 0.000 0.820 69 Q CB 1.978 30.704 28.738 -0.021 0.000 1.436 69 Q HN 1.099 nan 8.270 nan 0.000 0.395 70 T N -2.186 112.257 114.554 -0.185 0.000 2.807 70 T HA 0.348 4.693 4.350 -0.009 0.000 0.277 70 T C 0.549 175.174 174.700 -0.126 0.000 1.006 70 T CA -0.094 61.884 62.100 -0.203 0.000 1.006 70 T CB 0.764 69.333 68.868 -0.499 0.000 1.274 70 T HN 0.860 nan 8.240 nan 0.000 0.569 71 N N -0.171 118.474 118.700 -0.093 0.000 2.331 71 N HA 0.029 4.763 4.740 -0.009 0.000 0.180 71 N C 1.543 177.013 175.510 -0.066 0.000 1.019 71 N CA 0.700 53.723 53.050 -0.046 0.000 0.881 71 N CB -0.377 38.111 38.487 0.002 0.000 0.972 71 N HN 0.493 nan 8.380 nan 0.000 0.435 72 L N -0.612 120.545 121.223 -0.110 0.000 2.693 72 L HA 0.308 4.643 4.340 -0.009 0.000 0.235 72 L C -0.234 176.565 176.870 -0.119 0.000 1.127 72 L CA -0.203 54.578 54.840 -0.100 0.000 0.914 72 L CB 0.362 42.366 42.059 -0.092 0.000 1.193 72 L HN 0.059 nan 8.230 nan 0.000 0.502 73 S N -0.079 115.529 115.700 -0.154 0.000 2.519 73 S HA 0.381 4.846 4.470 -0.009 0.000 0.309 73 S C 0.191 174.717 174.600 -0.123 0.000 1.100 73 S CA -0.637 57.475 58.200 -0.147 0.000 1.059 73 S CB 1.784 64.866 63.200 -0.198 0.000 1.008 73 S HN 0.247 nan 8.310 nan 0.000 0.478 74 T N 0.622 115.115 114.554 -0.101 0.000 2.813 74 T HA 0.434 4.778 4.350 -0.009 0.000 0.297 74 T C 0.337 174.975 174.700 -0.103 0.000 1.036 74 T CA -0.774 61.272 62.100 -0.089 0.000 1.044 74 T CB 0.156 68.977 68.868 -0.077 0.000 0.993 74 T HN 0.337 nan 8.240 nan 0.000 0.535 75 L N 3.148 124.310 121.223 -0.103 0.000 2.640 75 L HA 0.162 4.497 4.340 -0.009 0.000 0.280 75 L C 0.932 177.733 176.870 -0.116 0.000 1.229 75 L CA 0.693 55.460 54.840 -0.122 0.000 0.919 75 L CB -0.348 41.606 42.059 -0.175 0.000 1.168 75 L HN 1.043 nan 8.230 nan 0.000 0.496 76 S N 3.361 118.993 115.700 -0.114 0.000 2.608 76 S HA 0.238 4.702 4.470 -0.009 0.000 0.261 76 S C -0.000 174.555 174.600 -0.074 0.000 1.314 76 S CA -0.862 57.276 58.200 -0.104 0.000 0.992 76 S CB 0.560 63.687 63.200 -0.121 0.000 0.935 76 S HN 0.656 nan 8.310 nan 0.000 0.564 77 D N 2.182 122.543 120.400 -0.064 0.000 2.362 77 D HA 0.340 4.975 4.640 -0.009 0.000 0.242 77 D C -2.297 174.003 176.300 -0.000 0.000 1.132 77 D CA -1.001 52.975 54.000 -0.039 0.000 0.907 77 D CB 0.346 41.120 40.800 -0.043 0.000 1.195 77 D HN 0.387 nan 8.370 nan 0.000 0.429 78 P HA 0.084 nan 4.420 nan 0.000 0.271 78 P C -0.668 176.697 177.300 0.109 0.000 1.216 78 P CA -0.169 62.975 63.100 0.074 0.000 0.776 78 P CB 0.762 32.500 31.700 0.063 0.000 0.881 79 V N 3.953 123.979 119.914 0.185 0.000 2.444 79 V HA 0.254 4.368 4.120 -0.009 0.000 0.294 79 V C -0.019 176.258 176.094 0.304 0.000 1.022 79 V CA -0.444 61.988 62.300 0.220 0.000 0.850 79 V CB 1.457 33.415 31.823 0.226 0.000 0.992 79 V HN 0.479 nan 8.190 nan 0.000 0.426 80 Q N 3.573 123.550 119.800 0.294 0.000 2.243 80 Q HA 0.628 4.963 4.340 -0.009 0.000 0.252 80 Q C -1.462 174.771 176.000 0.387 0.000 0.909 80 Q CA -0.643 55.360 55.803 0.333 0.000 0.922 80 Q CB 1.795 30.718 28.738 0.307 0.000 1.215 80 Q HN 0.633 nan 8.270 nan 0.000 0.427 81 L N 3.377 124.833 121.223 0.389 0.000 2.381 81 L HA 0.462 4.796 4.340 -0.009 0.000 0.274 81 L C -1.404 175.643 176.870 0.294 0.000 0.988 81 L CA -0.023 55.023 54.840 0.343 0.000 0.824 81 L CB 2.059 44.299 42.059 0.303 0.000 1.263 81 L HN 0.645 nan 8.230 nan 0.000 0.410 82 E N 3.804 124.167 120.200 0.272 0.000 2.187 82 E HA 0.606 4.950 4.350 -0.009 0.000 0.268 82 E C -1.443 175.257 176.600 0.166 0.000 0.896 82 E CA -0.836 55.683 56.400 0.199 0.000 0.766 82 E CB 2.563 32.431 29.700 0.280 0.000 1.142 82 E HN 0.382 nan 8.360 nan 0.000 0.408 83 V N 3.495 123.443 119.914 0.057 0.000 2.444 83 V HA 0.303 4.417 4.120 -0.009 0.000 0.294 83 V C -0.767 175.308 176.094 -0.033 0.000 1.022 83 V CA -0.804 61.538 62.300 0.070 0.000 0.850 83 V CB 0.993 32.845 31.823 0.048 0.000 0.992 83 V HN 0.665 nan 8.190 nan 0.000 0.426 84 H N 3.570 122.680 119.070 0.067 0.000 2.615 84 H HA 0.751 5.301 4.556 -0.009 0.000 0.346 84 H C -0.625 174.781 175.328 0.130 0.000 1.200 84 H CA -0.759 55.338 56.048 0.081 0.000 1.264 84 H CB 1.817 31.623 29.762 0.073 0.000 1.699 84 H HN 0.527 nan 8.280 nan 0.000 0.567 85 I N 1.296 122.014 120.570 0.247 0.000 2.439 85 I HA 0.594 4.759 4.170 -0.009 0.000 0.285 85 I C 0.083 176.260 176.117 0.101 0.000 1.021 85 I CA -0.102 61.322 61.300 0.206 0.000 1.091 85 I CB 1.570 39.625 38.000 0.092 0.000 1.242 85 I HN 0.767 nan 8.210 nan 0.000 0.439 86 G N 3.728 112.565 108.800 0.061 0.000 2.451 86 G HA2 0.208 4.163 3.960 -0.009 0.000 0.292 86 G HA3 0.208 4.163 3.960 -0.009 0.000 0.292 86 G C -1.080 173.789 174.900 -0.052 0.000 1.427 86 G CA -0.652 44.439 45.100 -0.016 0.000 0.792 86 G HN 0.558 nan 8.290 nan 0.000 0.498 87 W N -0.433 120.836 121.300 -0.051 0.000 2.476 87 W HA 0.473 5.126 4.660 -0.012 0.000 0.281 87 W C 1.069 177.595 176.519 0.012 0.000 1.230 87 W CA 0.315 57.635 57.345 -0.042 0.000 1.287 87 W CB 0.207 29.618 29.460 -0.082 0.000 1.108 87 W HN 0.172 nan 8.180 nan 0.000 0.567 88 L N 0.220 121.577 121.223 0.223 0.000 2.350 88 L HA 0.614 4.948 4.340 -0.009 0.000 0.260 88 L C -1.345 175.558 176.870 0.056 0.000 1.015 88 L CA -1.368 53.533 54.840 0.102 0.000 0.821 88 L CB 2.325 44.428 42.059 0.072 0.000 1.370 88 L HN -0.363 nan 8.230 nan 0.000 0.416 89 L N 2.314 123.543 121.223 0.009 0.000 2.526 89 L HA 0.486 4.820 4.340 -0.009 0.000 0.263 89 L C -1.710 175.132 176.870 -0.047 0.000 0.943 89 L CA -0.221 54.599 54.840 -0.035 0.000 0.859 89 L CB 2.016 44.051 42.059 -0.039 0.000 1.313 89 L HN 0.429 nan 8.230 nan 0.000 0.406 90 L N 4.323 125.520 121.223 -0.044 0.000 2.260 90 L HA 0.538 4.872 4.340 -0.009 0.000 0.289 90 L C -0.451 176.373 176.870 -0.077 0.000 1.057 90 L CA 0.448 55.283 54.840 -0.008 0.000 0.811 90 L CB 0.897 43.020 42.059 0.107 0.000 1.184 90 L HN 0.711 nan 8.230 nan 0.000 0.429 91 Q N 3.771 123.465 119.800 -0.178 0.000 2.226 91 Q HA 0.878 5.212 4.340 -0.009 0.000 0.256 91 Q C -0.943 175.034 176.000 -0.039 0.000 0.962 91 Q CA -0.780 54.868 55.803 -0.258 0.000 0.887 91 Q CB 2.092 30.418 28.738 -0.686 0.000 1.282 91 Q HN 0.809 nan 8.270 nan 0.000 0.449 92 A N 1.719 124.695 122.820 0.260 0.000 2.606 92 A HA 0.540 4.855 4.320 -0.009 0.000 0.293 92 A C -2.524 175.482 177.584 0.705 0.000 1.082 92 A CA -1.255 51.114 52.037 0.554 0.000 0.685 92 A CB 1.125 20.461 19.000 0.561 0.000 1.284 92 A HN 0.481 nan 8.150 nan 0.000 0.408 93 P HA 0.016 nan 4.420 nan 0.000 0.222 93 P C 0.044 177.531 177.300 0.311 0.000 1.153 93 P CA 1.018 64.331 63.100 0.356 0.000 0.798 93 P CB 0.174 31.986 31.700 0.188 0.000 0.796 94 R N -2.238 118.374 120.500 0.187 0.000 2.741 94 R HA 0.253 4.588 4.340 -0.009 0.000 0.274 94 R C -0.755 175.494 176.300 -0.085 0.000 1.029 94 R CA -0.826 55.134 56.100 -0.234 0.000 0.880 94 R CB -0.186 29.704 30.300 -0.683 0.000 1.264 94 R HN 0.037 nan 8.270 nan 0.000 0.465 95 W N -0.428 120.715 121.300 -0.261 0.000 3.103 95 W HA 0.535 5.189 4.660 -0.011 0.000 0.325 95 W C -0.723 175.786 176.519 -0.017 0.000 1.170 95 W CA -0.393 56.946 57.345 -0.009 0.000 1.712 95 W CB 0.584 30.054 29.460 0.016 0.000 1.068 95 W HN 0.064 nan 8.180 nan 0.000 0.592 96 V N 2.494 122.084 119.914 -0.540 0.000 2.444 96 V HA 0.458 4.573 4.120 -0.009 0.000 0.294 96 V C -1.071 174.743 176.094 -0.467 0.000 1.022 96 V CA -0.707 61.392 62.300 -0.336 0.000 0.850 96 V CB 0.806 32.386 31.823 -0.405 0.000 0.992 96 V HN -0.074 nan 8.190 nan 0.000 0.426 97 F N 2.429 122.353 119.950 -0.044 0.000 2.611 97 F HA 0.622 5.143 4.527 -0.010 0.000 0.324 97 F C 0.274 176.065 175.800 -0.015 0.000 1.061 97 F CA -0.875 57.108 58.000 -0.028 0.000 0.954 97 F CB 1.941 40.941 39.000 0.000 0.000 1.301 97 F HN 0.272 nan 8.300 nan 0.000 0.482 98 K N 0.327 120.846 120.400 0.198 0.000 2.177 98 K HA 0.306 4.621 4.320 -0.009 0.000 0.238 98 K C -0.628 176.035 176.600 0.106 0.000 1.015 98 K CA -0.615 55.736 56.287 0.107 0.000 0.922 98 K CB 1.168 33.706 32.500 0.064 0.000 1.127 98 K HN 0.703 nan 8.250 nan 0.000 0.469 99 E N 0.979 121.219 120.200 0.067 0.000 2.331 99 E HA -0.013 4.331 4.350 -0.009 0.000 0.272 99 E C -0.796 175.826 176.600 0.036 0.000 1.036 99 E CA 0.423 56.852 56.400 0.049 0.000 0.864 99 E CB 0.556 30.280 29.700 0.040 0.000 1.035 99 E HN 0.603 nan 8.360 nan 0.000 0.408 100 E N 0.916 121.129 120.200 0.022 0.000 3.413 100 E HA -0.206 4.139 4.350 -0.009 0.000 0.300 100 E C -1.006 175.602 176.600 0.013 0.000 0.891 100 E CA 0.455 56.861 56.400 0.010 0.000 1.050 100 E CB -0.576 29.130 29.700 0.011 0.000 1.534 100 E HN 0.455 nan 8.360 nan 0.000 0.436 101 D N 0.191 120.608 120.400 0.028 0.000 2.193 101 D HA 0.298 4.932 4.640 -0.009 0.000 0.249 101 D C -2.545 173.753 176.300 -0.003 0.000 1.034 101 D CA -1.906 52.128 54.000 0.056 0.000 0.902 101 D CB 1.103 41.997 40.800 0.158 0.000 1.182 101 D HN -0.179 nan 8.370 nan 0.000 0.436 102 P HA 0.321 nan 4.420 nan 0.000 0.280 102 P C -0.644 176.590 177.300 -0.110 0.000 1.244 102 P CA -0.146 62.927 63.100 -0.045 0.000 0.784 102 P CB 0.725 32.426 31.700 0.002 0.000 0.913 103 I N 2.785 123.191 120.570 -0.274 0.000 2.382 103 I HA 0.283 4.447 4.170 -0.009 0.000 0.286 103 I C 0.185 176.226 176.117 -0.127 0.000 1.002 103 I CA -0.458 60.574 61.300 -0.446 0.000 1.135 103 I CB 1.035 38.569 38.000 -0.776 0.000 1.288 103 I HN 0.400 nan 8.210 nan 0.000 0.448 104 H N 7.356 126.432 119.070 0.009 0.000 2.638 104 H HA 0.552 5.101 4.556 -0.011 0.000 0.303 104 H C -1.225 174.229 175.328 0.209 0.000 1.034 104 H CA -0.720 55.419 56.048 0.152 0.000 1.225 104 H CB 0.909 30.857 29.762 0.310 0.000 1.394 104 H HN 0.479 nan 8.280 nan 0.000 0.477 105 L N 5.086 126.439 121.223 0.218 0.000 2.331 105 L HA 0.528 4.863 4.340 -0.009 0.000 0.275 105 L C -0.097 176.814 176.870 0.068 0.000 1.022 105 L CA -0.777 54.132 54.840 0.115 0.000 0.812 105 L CB 1.908 44.031 42.059 0.105 0.000 1.257 105 L HN 0.556 nan 8.230 nan 0.000 0.435 106 R N 1.621 122.068 120.500 -0.089 0.000 2.574 106 R HA 0.360 4.694 4.340 -0.009 0.000 0.288 106 R C -1.599 174.677 176.300 -0.040 0.000 1.004 106 R CA -0.517 55.488 56.100 -0.158 0.000 0.895 106 R CB 1.951 31.787 30.300 -0.774 0.000 1.191 106 R HN 0.719 nan 8.270 nan 0.000 0.444 107 c N 5.048 123.698 118.600 0.085 0.000 2.168 107 c HA 0.358 4.922 4.570 -0.009 0.000 0.333 107 c C -0.377 173.701 174.090 -0.020 0.000 1.106 107 c CA -0.371 55.925 56.329 -0.056 0.000 1.574 107 c CB -1.204 41.134 42.510 -0.286 0.000 2.055 107 c HN 0.781 nan 8.230 nan 0.000 0.473 108 H N 3.470 122.450 119.070 -0.149 0.000 2.562 108 H HA 0.515 5.064 4.556 -0.012 0.000 0.314 108 H C 0.377 175.689 175.328 -0.027 0.000 1.079 108 H CA 0.257 56.232 56.048 -0.122 0.000 1.349 108 H CB 1.187 30.820 29.762 -0.215 0.000 1.432 108 H HN 0.715 nan 8.280 nan 0.000 0.479 109 S N 4.167 119.645 115.700 -0.370 0.000 2.687 109 S HA 0.173 4.637 4.470 -0.009 0.000 0.283 109 S C 0.034 174.425 174.600 -0.348 0.000 1.170 109 S CA -1.107 56.971 58.200 -0.203 0.000 1.008 109 S CB 0.820 64.019 63.200 -0.002 0.000 1.026 109 S HN 0.761 nan 8.310 nan 0.000 0.541 110 W N 2.039 123.194 121.300 -0.242 0.000 2.253 110 W HA 0.077 4.731 4.660 -0.010 0.000 0.348 110 W C 0.528 176.957 176.519 -0.151 0.000 1.267 110 W CA 0.142 57.358 57.345 -0.216 0.000 1.298 110 W CB 0.430 29.764 29.460 -0.211 0.000 1.181 110 W HN 0.797 nan 8.180 nan 0.000 0.585 111 K N 4.565 124.653 120.400 -0.521 0.000 2.484 111 K HA -0.154 4.160 4.320 -0.009 0.000 0.280 111 K C 0.744 177.328 176.600 -0.026 0.000 1.013 111 K CA 0.594 56.709 56.287 -0.288 0.000 1.029 111 K CB 0.050 32.294 32.500 -0.427 0.000 0.902 111 K HN 0.620 nan 8.250 nan 0.000 0.481 112 N N 0.905 119.620 118.700 0.025 0.000 2.909 112 N HA -0.164 4.571 4.740 -0.009 0.000 0.242 112 N C -0.730 174.857 175.510 0.127 0.000 0.975 112 N CA 1.660 54.756 53.050 0.077 0.000 0.921 112 N CB -1.446 37.087 38.487 0.077 0.000 1.112 112 N HN 0.839 nan 8.380 nan 0.000 0.581 113 T N -2.214 112.434 114.554 0.157 0.000 2.895 113 T HA 0.816 5.161 4.350 -0.009 0.000 0.283 113 T C 0.087 174.873 174.700 0.143 0.000 1.014 113 T CA -0.259 61.958 62.100 0.195 0.000 1.037 113 T CB 2.839 71.893 68.868 0.311 0.000 1.006 113 T HN 0.328 nan 8.240 nan 0.000 0.468 114 A N 2.190 125.097 122.820 0.146 0.000 2.324 114 A HA 0.802 5.117 4.320 -0.009 0.000 0.330 114 A C -0.915 176.765 177.584 0.159 0.000 1.165 114 A CA -0.886 51.232 52.037 0.135 0.000 0.813 114 A CB 1.069 20.145 19.000 0.125 0.000 1.197 114 A HN 0.897 nan 8.150 nan 0.000 0.484 115 L N 2.958 124.265 121.223 0.142 0.000 2.362 115 L HA 0.702 5.037 4.340 -0.009 0.000 0.271 115 L C -0.488 176.487 176.870 0.174 0.000 1.002 115 L CA -0.121 54.776 54.840 0.096 0.000 0.818 115 L CB 1.634 43.708 42.059 0.024 0.000 1.298 115 L HN 0.918 nan 8.230 nan 0.000 0.420 116 H N 1.994 121.084 119.070 0.032 0.000 2.985 116 H HA 0.469 5.020 4.556 -0.009 0.000 0.360 116 H C -1.044 174.287 175.328 0.005 0.000 1.221 116 H CA -0.974 55.101 56.048 0.045 0.000 1.121 116 H CB 1.171 30.991 29.762 0.097 0.000 1.854 116 H HN 0.577 nan 8.280 nan 0.000 0.551 117 K N 0.814 121.237 120.400 0.037 0.000 3.244 117 K HA -0.115 4.199 4.320 -0.009 0.000 0.270 117 K C -0.616 175.939 176.600 -0.075 0.000 1.016 117 K CA 0.659 56.948 56.287 0.003 0.000 0.754 117 K CB -1.657 30.936 32.500 0.156 0.000 1.326 117 K HN 0.376 nan 8.250 nan 0.000 0.465 118 V N 1.073 120.863 119.914 -0.206 0.000 2.555 118 V HA 0.172 4.286 4.120 -0.009 0.000 0.286 118 V C 0.845 176.821 176.094 -0.196 0.000 1.044 118 V CA 0.076 62.260 62.300 -0.194 0.000 1.026 118 V CB 1.572 33.307 31.823 -0.146 0.000 0.981 118 V HN 0.279 nan 8.190 nan 0.000 0.480 119 T N 4.633 119.070 114.554 -0.195 0.000 2.841 119 T HA 0.537 4.881 4.350 -0.009 0.000 0.285 119 T C -0.996 173.507 174.700 -0.328 0.000 0.991 119 T CA -0.309 61.706 62.100 -0.142 0.000 0.966 119 T CB 0.821 69.653 68.868 -0.061 0.000 0.962 119 T HN 0.415 nan 8.240 nan 0.000 0.438 120 Y N 2.627 122.760 120.300 -0.278 0.000 2.328 120 Y HA 0.602 5.145 4.550 -0.013 0.000 0.337 120 Y C -0.217 175.477 175.900 -0.344 0.000 1.008 120 Y CA -0.991 56.928 58.100 -0.302 0.000 1.129 120 Y CB 0.826 39.029 38.460 -0.429 0.000 1.185 120 Y HN 0.422 nan 8.280 nan 0.000 0.476 121 L N 3.292 124.361 121.223 -0.257 0.000 2.342 121 L HA 0.542 4.877 4.340 -0.009 0.000 0.271 121 L C -0.578 176.153 176.870 -0.231 0.000 1.008 121 L CA -0.772 53.872 54.840 -0.326 0.000 0.818 121 L CB 1.982 43.662 42.059 -0.632 0.000 1.296 121 L HN 0.519 nan 8.230 nan 0.000 0.427 122 Q N 2.269 121.909 119.800 -0.266 0.000 2.310 122 Q HA 0.343 4.677 4.340 -0.009 0.000 0.270 122 Q C -0.817 175.059 176.000 -0.207 0.000 1.025 122 Q CA -0.546 54.974 55.803 -0.471 0.000 0.772 122 Q CB 1.147 29.492 28.738 -0.655 0.000 1.253 122 Q HN 0.667 nan 8.270 nan 0.000 0.450 123 N N 2.924 121.554 118.700 -0.116 0.000 2.727 123 N HA -0.246 4.488 4.740 -0.009 0.000 0.249 123 N C 0.568 176.098 175.510 0.033 0.000 1.048 123 N CA 1.576 54.619 53.050 -0.011 0.000 0.714 123 N CB -1.404 37.066 38.487 -0.030 0.000 0.959 123 N HN 1.090 nan 8.380 nan 0.000 0.544 124 G N -1.650 107.216 108.800 0.109 0.000 2.212 124 G HA2 -0.376 3.579 3.960 -0.009 0.000 0.266 124 G HA3 -0.376 3.579 3.960 -0.009 0.000 0.266 124 G C 0.069 174.992 174.900 0.038 0.000 0.978 124 G CA 1.024 46.207 45.100 0.139 0.000 0.632 124 G HN 0.551 nan 8.290 nan 0.000 0.537 125 K N 0.955 121.339 120.400 -0.026 0.000 2.164 125 K HA 0.468 4.782 4.320 -0.009 0.000 0.258 125 K C -0.935 175.602 176.600 -0.105 0.000 0.951 125 K CA -0.952 55.300 56.287 -0.058 0.000 0.844 125 K CB 1.053 33.525 32.500 -0.047 0.000 1.099 125 K HN 0.077 nan 8.250 nan 0.000 0.435 126 D N 2.063 122.398 120.400 -0.108 0.000 2.450 126 D HA 0.021 4.656 4.640 -0.009 0.000 0.247 126 D C 0.893 177.117 176.300 -0.128 0.000 1.162 126 D CA 0.189 54.108 54.000 -0.134 0.000 0.879 126 D CB 0.789 41.515 40.800 -0.123 0.000 1.163 126 D HN 0.270 nan 8.370 nan 0.000 0.472 127 R N 1.801 122.198 120.500 -0.171 0.000 2.121 127 R HA 0.220 4.554 4.340 -0.009 0.000 0.206 127 R C 0.231 176.358 176.300 -0.288 0.000 1.094 127 R CA 0.421 56.416 56.100 -0.175 0.000 1.055 127 R CB 0.258 30.464 30.300 -0.156 0.000 0.964 127 R HN 0.320 nan 8.270 nan 0.000 0.473 128 K N -0.224 119.911 120.400 -0.442 0.000 2.543 128 K HA 0.215 4.529 4.320 -0.009 0.000 0.255 128 K C -2.022 174.347 176.600 -0.385 0.000 0.934 128 K CA -0.598 55.386 56.287 -0.504 0.000 0.810 128 K CB 1.959 33.976 32.500 -0.804 0.000 1.315 128 K HN -0.162 nan 8.250 nan 0.000 0.433 129 Y N 3.320 123.292 120.300 -0.547 0.000 2.409 129 Y HA 0.659 5.206 4.550 -0.006 0.000 0.339 129 Y C -1.663 173.859 175.900 -0.630 0.000 1.033 129 Y CA -0.774 57.062 58.100 -0.440 0.000 1.094 129 Y CB 0.934 39.191 38.460 -0.339 0.000 1.210 129 Y HN 0.466 nan 8.280 nan 0.000 0.456 130 F N 4.018 123.379 119.950 -0.982 0.000 2.581 130 F HA 0.307 4.832 4.527 -0.004 0.000 0.311 130 F C 0.412 175.585 175.800 -1.044 0.000 1.113 130 F CA -0.844 56.735 58.000 -0.701 0.000 0.935 130 F CB 1.715 40.565 39.000 -0.250 0.000 1.232 130 F HN 0.682 nan 8.300 nan 0.000 0.445 131 H N 0.082 118.892 119.070 -0.434 0.000 2.363 131 H HA 0.034 4.584 4.556 -0.010 0.000 0.301 131 H C 0.071 175.155 175.328 -0.405 0.000 1.074 131 H CA 1.373 57.152 56.048 -0.449 0.000 1.354 131 H CB 0.210 29.692 29.762 -0.466 0.000 1.397 131 H HN 0.307 nan 8.280 nan 0.000 0.516 132 H N -0.383 118.771 119.070 0.141 0.000 2.670 132 H HA 0.144 4.705 4.556 0.008 0.000 0.361 132 H C -0.361 174.977 175.328 0.016 0.000 1.169 132 H CA -1.075 55.026 56.048 0.088 0.000 1.198 132 H CB 0.856 30.660 29.762 0.069 0.000 1.700 132 H HN 0.110 nan 8.280 nan 0.000 0.542 133 N N 0.916 119.695 118.700 0.131 0.000 2.412 133 N HA -0.001 4.733 4.740 -0.009 0.000 0.279 133 N C -0.957 174.518 175.510 -0.058 0.000 1.287 133 N CA 0.430 53.498 53.050 0.030 0.000 0.948 133 N CB 0.173 38.689 38.487 0.048 0.000 1.255 133 N HN 0.376 nan 8.380 nan 0.000 0.485 134 S N 1.677 117.234 115.700 -0.238 0.000 2.634 134 S HA 0.413 4.877 4.470 -0.009 0.000 0.296 134 S C -0.875 173.547 174.600 -0.297 0.000 1.104 134 S CA -0.924 57.022 58.200 -0.423 0.000 0.920 134 S CB 1.260 63.863 63.200 -0.995 0.000 1.111 134 S HN 0.470 nan 8.310 nan 0.000 0.493 135 D N 0.779 121.053 120.400 -0.210 0.000 2.383 135 D HA 0.372 5.006 4.640 -0.009 0.000 0.248 135 D C -0.939 175.136 176.300 -0.375 0.000 1.170 135 D CA -0.024 53.887 54.000 -0.148 0.000 0.977 135 D CB 0.347 41.144 40.800 -0.005 0.000 1.120 135 D HN 0.261 nan 8.370 nan 0.000 0.481 136 F N 1.099 120.649 119.950 -0.666 0.000 2.427 136 F HA 0.293 4.812 4.527 -0.012 0.000 0.348 136 F C -0.753 174.736 175.800 -0.520 0.000 1.125 136 F CA -0.840 56.755 58.000 -0.675 0.000 0.989 136 F CB 0.366 38.653 39.000 -1.188 0.000 1.165 136 F HN 0.218 nan 8.300 nan 0.000 0.442 137 H N 6.130 125.028 119.070 -0.286 0.000 2.459 137 H HA 0.588 5.136 4.556 -0.013 0.000 0.332 137 H C -0.605 174.400 175.328 -0.538 0.000 1.094 137 H CA -0.644 55.173 56.048 -0.386 0.000 1.224 137 H CB 1.749 31.370 29.762 -0.235 0.000 1.449 137 H HN 0.482 nan 8.280 nan 0.000 0.484 138 I N 5.018 125.348 120.570 -0.400 0.000 2.502 138 I HA 0.172 4.337 4.170 -0.009 0.000 0.276 138 I C -1.951 174.048 176.117 -0.197 0.000 1.057 138 I CA -1.908 59.186 61.300 -0.344 0.000 1.163 138 I CB 1.860 39.610 38.000 -0.416 0.000 1.288 138 I HN 0.481 nan 8.210 nan 0.000 0.479 139 P HA -0.114 nan 4.420 nan 0.000 0.215 139 P C 0.033 177.287 177.300 -0.077 0.000 1.153 139 P CA 1.356 64.401 63.100 -0.091 0.000 0.853 139 P CB 0.226 31.884 31.700 -0.070 0.000 0.788 140 K N -0.362 119.995 120.400 -0.072 0.000 2.535 140 K HA 0.559 4.874 4.320 -0.009 0.000 0.253 140 K C -0.914 175.651 176.600 -0.059 0.000 0.953 140 K CA -0.705 55.551 56.287 -0.051 0.000 0.863 140 K CB 1.899 34.382 32.500 -0.029 0.000 1.111 140 K HN -0.095 nan 8.250 nan 0.000 0.431 141 A N 2.344 125.124 122.820 -0.067 0.000 2.401 141 A HA 0.350 4.664 4.320 -0.009 0.000 0.259 141 A C 0.407 177.984 177.584 -0.011 0.000 1.103 141 A CA -0.081 51.918 52.037 -0.063 0.000 0.789 141 A CB 0.215 19.156 19.000 -0.097 0.000 1.035 141 A HN 0.732 nan 8.150 nan 0.000 0.491 142 T N -0.438 114.120 114.554 0.007 0.000 2.919 142 T HA 0.498 4.843 4.350 -0.009 0.000 0.282 142 T C 0.583 175.312 174.700 0.047 0.000 1.020 142 T CA -0.613 61.503 62.100 0.027 0.000 0.994 142 T CB 0.591 69.475 68.868 0.027 0.000 1.180 142 T HN 0.216 nan 8.240 nan 0.000 0.566 143 L N 0.151 121.403 121.223 0.050 0.000 2.478 143 L HA 0.292 4.627 4.340 -0.009 0.000 0.223 143 L C 2.355 179.266 176.870 0.068 0.000 1.140 143 L CA 1.377 56.255 54.840 0.062 0.000 0.842 143 L CB -0.800 41.290 42.059 0.052 0.000 0.953 143 L HN 0.687 nan 8.230 nan 0.000 0.452 144 K N -0.815 119.622 120.400 0.061 0.000 2.366 144 K HA -0.042 4.272 4.320 -0.009 0.000 0.198 144 K C 0.817 177.469 176.600 0.086 0.000 1.044 144 K CA 0.585 56.908 56.287 0.061 0.000 0.973 144 K CB 0.106 32.635 32.500 0.048 0.000 0.767 144 K HN 0.285 nan 8.250 nan 0.000 0.475 145 D N 1.065 121.531 120.400 0.111 0.000 2.349 145 D HA -0.042 4.592 4.640 -0.009 0.000 0.224 145 D C 0.262 176.731 176.300 0.282 0.000 1.029 145 D CA 0.371 54.485 54.000 0.189 0.000 0.879 145 D CB 0.229 41.105 40.800 0.127 0.000 0.906 145 D HN 0.127 nan 8.370 nan 0.000 0.528 146 S N -0.137 115.687 115.700 0.206 0.000 2.565 146 S HA 0.604 5.069 4.470 -0.009 0.000 0.274 146 S C 0.584 175.314 174.600 0.217 0.000 1.309 146 S CA -0.096 58.247 58.200 0.239 0.000 1.043 146 S CB 2.233 65.536 63.200 0.172 0.000 0.939 146 S HN 0.283 nan 8.310 nan 0.000 0.504 147 G N 1.028 109.998 108.800 0.284 0.000 2.362 147 G HA2 0.290 4.244 3.960 -0.009 0.000 0.288 147 G HA3 0.290 4.244 3.960 -0.009 0.000 0.288 147 G C -1.162 173.901 174.900 0.270 0.000 1.305 147 G CA -0.931 44.279 45.100 0.185 0.000 0.910 147 G HN 0.863 nan 8.290 nan 0.000 0.518 148 S N 0.316 116.108 115.700 0.154 0.000 2.439 148 S HA 0.642 5.107 4.470 -0.009 0.000 0.282 148 S C -1.024 173.713 174.600 0.229 0.000 1.170 148 S CA -0.067 58.270 58.200 0.229 0.000 1.054 148 S CB 0.262 63.561 63.200 0.166 0.000 0.956 148 S HN 0.409 nan 8.310 nan 0.000 0.490 149 Y N 2.762 123.223 120.300 0.268 0.000 2.487 149 Y HA 0.735 5.279 4.550 -0.010 0.000 0.337 149 Y C -0.096 176.029 175.900 0.375 0.000 1.076 149 Y CA -1.172 57.097 58.100 0.283 0.000 1.115 149 Y CB 1.297 39.913 38.460 0.260 0.000 1.235 149 Y HN 0.699 nan 8.280 nan 0.000 0.468 150 F N -0.229 119.879 119.950 0.264 0.000 2.719 150 F HA 0.691 5.213 4.527 -0.008 0.000 0.309 150 F C -1.623 174.217 175.800 0.067 0.000 1.138 150 F CA -1.927 56.153 58.000 0.133 0.000 0.943 150 F CB 0.469 39.511 39.000 0.070 0.000 1.304 150 F HN 0.628 nan 8.300 nan 0.000 0.445 151 c N 1.680 120.249 118.600 -0.051 0.000 2.634 151 c HA 0.948 5.512 4.570 -0.009 0.000 0.313 151 c C -0.662 173.338 174.090 -0.152 0.000 1.198 151 c CA -0.757 55.380 56.329 -0.320 0.000 1.605 151 c CB 1.780 43.974 42.510 -0.527 0.000 2.196 151 c HN 1.305 nan 8.230 nan 0.000 0.486 152 R N 1.407 121.772 120.500 -0.225 0.000 2.686 152 R HA 0.775 5.110 4.340 -0.009 0.000 0.286 152 R C -0.132 176.089 176.300 -0.132 0.000 0.969 152 R CA 0.245 56.291 56.100 -0.090 0.000 0.898 152 R CB 2.095 32.374 30.300 -0.036 0.000 1.183 152 R HN 1.347 nan 8.270 nan 0.000 0.456 153 G N 2.254 110.988 108.800 -0.111 0.000 2.548 153 G HA2 0.345 4.300 3.960 -0.009 0.000 0.301 153 G HA3 0.345 4.300 3.960 -0.009 0.000 0.301 153 G C -2.093 172.694 174.900 -0.189 0.000 1.349 153 G CA -0.660 44.352 45.100 -0.146 0.000 0.792 153 G HN 0.315 nan 8.290 nan 0.000 0.481 154 L N 1.051 122.089 121.223 -0.309 0.000 2.305 154 L HA 0.514 4.848 4.340 -0.009 0.000 0.284 154 L C -0.175 176.436 176.870 -0.433 0.000 1.013 154 L CA -0.738 53.853 54.840 -0.415 0.000 0.819 154 L CB 1.341 43.055 42.059 -0.575 0.000 1.227 154 L HN 0.265 nan 8.230 nan 0.000 0.417 155 V N 4.072 123.825 119.914 -0.270 0.000 2.217 155 V HA 0.538 4.652 4.120 -0.009 0.000 0.264 155 V C 1.034 177.073 176.094 -0.092 0.000 1.107 155 V CA 0.553 62.770 62.300 -0.138 0.000 0.913 155 V CB 0.226 31.951 31.823 -0.165 0.000 1.153 155 V HN 1.145 nan 8.190 nan 0.000 0.469 156 G N 4.668 113.531 108.800 0.105 0.000 3.487 156 G HA2 -0.351 3.603 3.960 -0.009 0.000 0.295 156 G HA3 -0.351 3.603 3.960 -0.009 0.000 0.295 156 G C 1.143 176.100 174.900 0.095 0.000 1.454 156 G CA 0.956 46.151 45.100 0.157 0.000 1.039 156 G HN 1.065 nan 8.290 nan 0.000 0.624 157 S N 0.224 115.906 115.700 -0.031 0.000 2.539 157 S HA 0.370 4.834 4.470 -0.009 0.000 0.226 157 S C 0.811 175.331 174.600 -0.133 0.000 1.054 157 S CA 0.708 58.876 58.200 -0.054 0.000 0.910 157 S CB 0.377 63.549 63.200 -0.047 0.000 0.818 157 S HN 0.627 nan 8.310 nan 0.000 0.490 158 K N 3.248 123.509 120.400 -0.231 0.000 2.412 158 K HA 0.154 4.468 4.320 -0.009 0.000 0.284 158 K C -0.753 175.673 176.600 -0.290 0.000 1.046 158 K CA -0.024 56.066 56.287 -0.328 0.000 0.999 158 K CB 0.138 32.271 32.500 -0.612 0.000 0.941 158 K HN 0.189 nan 8.250 nan 0.000 0.474 159 N N 3.659 122.230 118.700 -0.216 0.000 2.469 159 N HA 0.097 4.831 4.740 -0.009 0.000 0.239 159 N C -0.959 174.455 175.510 -0.160 0.000 1.053 159 N CA -0.175 52.778 53.050 -0.162 0.000 0.937 159 N CB 0.693 39.117 38.487 -0.105 0.000 1.163 159 N HN 0.264 nan 8.380 nan 0.000 0.509 160 V N 0.275 120.092 119.914 -0.161 0.000 2.680 160 V HA 0.696 4.811 4.120 -0.009 0.000 0.309 160 V C 0.226 176.309 176.094 -0.018 0.000 1.052 160 V CA -0.797 61.439 62.300 -0.107 0.000 0.908 160 V CB 1.750 33.482 31.823 -0.152 0.000 1.001 160 V HN 0.341 nan 8.190 nan 0.000 0.431 161 S N 2.096 117.819 115.700 0.038 0.000 2.568 161 S HA 0.778 5.243 4.470 -0.009 0.000 0.302 161 S C 0.120 174.790 174.600 0.116 0.000 1.082 161 S CA -0.328 57.946 58.200 0.124 0.000 1.009 161 S CB 1.842 65.139 63.200 0.163 0.000 1.069 161 S HN 1.346 nan 8.310 nan 0.000 0.500 162 S N 1.020 116.826 115.700 0.177 0.000 2.693 162 S HA 0.502 4.967 4.470 -0.009 0.000 0.276 162 S C -0.238 174.415 174.600 0.088 0.000 1.192 162 S CA -0.823 57.449 58.200 0.120 0.000 0.994 162 S CB 0.426 63.692 63.200 0.111 0.000 1.012 162 S HN 0.679 nan 8.310 nan 0.000 0.550 163 E N 0.309 120.534 120.200 0.043 0.000 2.371 163 E HA 0.272 4.616 4.350 -0.009 0.000 0.257 163 E C -0.325 176.313 176.600 0.064 0.000 1.134 163 E CA -0.288 56.122 56.400 0.016 0.000 0.919 163 E CB 0.499 30.214 29.700 0.025 0.000 1.025 163 E HN 0.594 nan 8.360 nan 0.000 0.438 164 T N 1.036 115.618 114.554 0.047 0.000 2.869 164 T HA 0.253 4.597 4.350 -0.009 0.000 0.295 164 T C -0.513 174.282 174.700 0.158 0.000 0.987 164 T CA -0.435 61.740 62.100 0.125 0.000 1.109 164 T CB 0.602 69.507 68.868 0.063 0.000 0.932 164 T HN 0.068 nan 8.240 nan 0.000 0.518 165 V N 4.369 124.428 119.914 0.242 0.000 2.487 165 V HA 0.349 4.464 4.120 -0.009 0.000 0.298 165 V C -0.217 176.071 176.094 0.323 0.000 1.028 165 V CA -1.073 61.383 62.300 0.260 0.000 0.860 165 V CB 1.625 33.616 31.823 0.280 0.000 0.991 165 V HN 0.846 nan 8.190 nan 0.000 0.427 166 N N 4.965 123.832 118.700 0.278 0.000 2.439 166 N HA 0.547 5.282 4.740 -0.009 0.000 0.249 166 N C -0.796 174.937 175.510 0.372 0.000 1.003 166 N CA -0.336 52.894 53.050 0.300 0.000 0.942 166 N CB 1.227 39.839 38.487 0.208 0.000 1.115 166 N HN 0.584 nan 8.380 nan 0.000 0.505 167 I N 1.820 122.643 120.570 0.422 0.000 2.331 167 I HA 0.191 4.355 4.170 -0.009 0.000 0.292 167 I C 0.069 176.404 176.117 0.363 0.000 0.998 167 I CA -0.286 61.269 61.300 0.425 0.000 1.267 167 I CB 1.233 39.443 38.000 0.351 0.000 1.386 167 I HN 0.367 nan 8.210 nan 0.000 0.476 168 T N 6.877 121.631 114.554 0.335 0.000 2.794 168 T HA 0.522 4.867 4.350 -0.009 0.000 0.280 168 T C -0.173 174.667 174.700 0.234 0.000 0.987 168 T CA -0.397 61.851 62.100 0.246 0.000 0.993 168 T CB 1.184 70.174 68.868 0.203 0.000 0.939 168 T HN 0.167 nan 8.240 nan 0.000 0.449 169 I N 4.242 124.924 120.570 0.188 0.000 2.362 169 I HA 0.340 4.504 4.170 -0.009 0.000 0.289 169 I C 1.001 177.185 176.117 0.112 0.000 0.994 169 I CA -0.709 60.688 61.300 0.163 0.000 1.158 169 I CB 1.188 39.270 38.000 0.137 0.000 1.315 169 I HN 0.712 nan 8.210 nan 0.000 0.451 170 T N 2.210 116.820 114.554 0.094 0.000 2.944 170 T HA 0.456 4.800 4.350 -0.009 0.000 0.284 170 T C 0.595 175.327 174.700 0.054 0.000 1.010 170 T CA -0.537 61.600 62.100 0.062 0.000 1.025 170 T CB 2.449 71.341 68.868 0.039 0.000 1.079 170 T HN 0.563 nan 8.240 nan 0.000 0.516 171 Q N 0.392 120.216 119.800 0.040 0.000 2.200 171 Q HA 0.266 4.600 4.340 -0.009 0.000 0.197 171 Q C 1.213 177.229 176.000 0.027 0.000 0.953 171 Q CA 0.598 56.422 55.803 0.034 0.000 0.851 171 Q CB 0.045 28.801 28.738 0.029 0.000 0.938 171 Q HN 0.886 nan 8.270 nan 0.000 0.488 172 G N 0.000 108.813 108.800 0.021 0.000 5.446 172 G HA2 0.000 3.954 3.960 -0.009 0.000 0.244 172 G HA3 0.000 3.954 3.960 -0.009 0.000 0.244 172 G CA 0.000 45.108 45.100 0.014 0.000 0.502 172 G HN 0.000 nan 8.290 nan 0.000 0.925