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 1fr5_1_B DATA FIRST_RESID 1 DATA SEQUENCE ASNFEEFVLV DNGGTGDVKV APSNFANGVA EWISSNSRSQ AYKVTCSVRQ DATA SEQUENCE SSANNRKYTV KVEVPKVAXX XXXXXXXXXX XWRSYMNMEL TIPVFATNDD DATA SEQUENCE CALIVKALQG TFKTGNPIAT AIAANSGIY 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 A HA 0.000 nan 4.320 nan 0.000 0.244 1 A C 0.000 177.601 177.584 0.029 0.000 1.274 1 A CA 0.000 52.052 52.037 0.025 0.000 0.836 1 A CB 0.000 19.015 19.000 0.025 0.000 0.831 2 S N -0.338 115.385 115.700 0.037 0.000 2.852 2 S HA 0.218 4.688 4.470 -0.000 0.000 0.302 2 S C -0.526 174.117 174.600 0.072 0.000 0.615 2 S CA 0.002 58.231 58.200 0.048 0.000 0.649 2 S CB -0.235 62.991 63.200 0.043 0.000 0.887 2 S HN 0.767 nan 8.310 nan 0.000 0.603 3 N N 1.768 120.520 118.700 0.087 0.000 2.436 3 N HA 0.088 4.828 4.740 -0.000 0.000 0.178 3 N C 0.428 176.087 175.510 0.248 0.000 1.026 3 N CA 0.231 53.352 53.050 0.117 0.000 0.880 3 N CB -0.183 38.353 38.487 0.081 0.000 1.061 3 N HN 0.543 nan 8.380 nan 0.000 0.434 4 F N 3.411 123.396 119.950 0.059 0.000 2.447 4 F HA -0.012 4.515 4.527 -0.000 0.000 0.339 4 F C 0.424 176.300 175.800 0.127 0.000 1.196 4 F CA 0.045 58.072 58.000 0.045 0.000 0.969 4 F CB -1.031 37.831 39.000 -0.230 0.000 1.106 4 F HN 0.013 nan 8.300 nan 0.000 0.594 5 E N 1.868 122.470 120.200 0.671 0.000 2.433 5 E HA 0.165 4.515 4.350 -0.000 0.000 0.278 5 E C -1.113 175.842 176.600 0.592 0.000 0.976 5 E CA -1.136 55.528 56.400 0.440 0.000 0.793 5 E CB 1.853 31.721 29.700 0.279 0.000 1.311 5 E HN 0.388 nan 8.360 nan 0.000 0.460 6 E N 1.606 122.024 120.200 0.362 0.000 2.384 6 E HA 0.259 4.609 4.350 -0.000 0.000 0.266 6 E C -1.212 175.564 176.600 0.293 0.000 1.012 6 E CA -0.057 56.519 56.400 0.294 0.000 0.901 6 E CB 0.412 30.195 29.700 0.137 0.000 0.967 6 E HN 0.349 nan 8.360 nan 0.000 0.435 7 F N 0.985 120.944 119.950 0.015 0.000 2.685 7 F HA 0.517 5.044 4.527 -0.000 0.000 0.315 7 F C -1.636 174.104 175.800 -0.101 0.000 1.126 7 F CA -1.286 56.675 58.000 -0.064 0.000 0.950 7 F CB 0.718 39.641 39.000 -0.130 0.000 1.360 7 F HN 0.032 nan 8.300 nan 0.000 0.469 8 V N 3.456 123.363 119.914 -0.011 0.000 2.368 8 V HA 0.157 4.277 4.120 -0.000 0.000 0.266 8 V C 0.678 176.670 176.094 -0.170 0.000 1.045 8 V CA -0.308 61.893 62.300 -0.166 0.000 0.899 8 V CB 0.589 32.377 31.823 -0.060 0.000 1.006 8 V HN 0.918 nan 8.190 nan 0.000 0.470 9 L N 6.370 127.343 121.223 -0.417 0.000 2.095 9 L HA 0.186 4.526 4.340 -0.000 0.000 0.204 9 L C 0.818 177.596 176.870 -0.152 0.000 1.080 9 L CA 1.899 56.579 54.840 -0.267 0.000 0.759 9 L CB 0.388 42.221 42.059 -0.378 0.000 0.914 9 L HN 0.431 nan 8.230 nan 0.000 0.439 10 V N 1.220 121.001 119.914 -0.221 0.000 2.350 10 V HA 0.243 4.363 4.120 -0.000 0.000 0.285 10 V C -0.945 175.080 176.094 -0.116 0.000 1.014 10 V CA -0.801 61.409 62.300 -0.150 0.000 0.831 10 V CB 1.092 32.804 31.823 -0.185 0.000 1.000 10 V HN 0.167 nan 8.190 nan 0.000 0.433 11 D N 4.190 124.550 120.400 -0.066 0.000 2.483 11 D HA 0.113 4.753 4.640 -0.000 0.000 0.220 11 D C 0.636 176.910 176.300 -0.043 0.000 1.173 11 D CA 0.077 54.047 54.000 -0.049 0.000 0.964 11 D CB 0.288 41.072 40.800 -0.026 0.000 1.046 11 D HN 0.352 nan 8.370 nan 0.000 0.517 12 N N 2.442 121.110 118.700 -0.053 0.000 2.346 12 N HA 0.224 4.964 4.740 -0.000 0.000 0.225 12 N C 1.108 176.599 175.510 -0.033 0.000 1.144 12 N CA 0.488 53.514 53.050 -0.041 0.000 0.837 12 N CB 0.547 39.005 38.487 -0.049 0.000 1.069 12 N HN 0.671 nan 8.380 nan 0.000 0.487 13 G N 0.018 108.801 108.800 -0.029 0.000 5.064 13 G HA2 -0.255 3.705 3.960 -0.000 0.000 0.277 13 G HA3 -0.255 3.705 3.960 -0.000 0.000 0.277 13 G C 0.622 175.508 174.900 -0.024 0.000 1.580 13 G CA 0.187 45.274 45.100 -0.023 0.000 1.109 13 G HN 0.550 nan 8.290 nan 0.000 0.695 14 G N -1.212 107.573 108.800 -0.026 0.000 3.668 14 G HA2 0.489 4.449 3.960 -0.000 0.000 0.185 14 G HA3 0.489 4.449 3.960 -0.000 0.000 0.185 14 G C 0.059 174.942 174.900 -0.028 0.000 1.159 14 G CA 1.524 46.608 45.100 -0.026 0.000 0.875 14 G HN 1.530 nan 8.290 nan 0.000 0.689 15 T N -0.399 114.137 114.554 -0.030 0.000 2.864 15 T HA 0.522 4.872 4.350 -0.000 0.000 0.299 15 T C 0.944 175.621 174.700 -0.037 0.000 1.011 15 T CA 0.780 62.861 62.100 -0.030 0.000 0.975 15 T CB 0.477 69.331 68.868 -0.023 0.000 0.962 15 T HN 1.478 nan 8.240 nan 0.000 0.448 16 G N 4.081 112.855 108.800 -0.045 0.000 2.176 16 G HA2 -0.166 3.794 3.960 -0.000 0.000 0.232 16 G HA3 -0.166 3.794 3.960 -0.000 0.000 0.232 16 G C -0.174 174.678 174.900 -0.080 0.000 0.986 16 G CA -0.174 44.894 45.100 -0.053 0.000 0.643 16 G HN 0.724 nan 8.290 nan 0.000 0.522 17 D N -0.059 120.291 120.400 -0.083 0.000 2.478 17 D HA 0.302 4.942 4.640 -0.000 0.000 0.234 17 D C 0.652 176.850 176.300 -0.170 0.000 1.154 17 D CA 0.372 54.304 54.000 -0.113 0.000 0.874 17 D CB 1.466 42.211 40.800 -0.093 0.000 1.198 17 D HN 0.138 nan 8.370 nan 0.000 0.455 18 V N 3.721 123.484 119.914 -0.252 0.000 2.288 18 V HA 0.097 4.217 4.120 -0.000 0.000 0.266 18 V C 0.648 176.522 176.094 -0.367 0.000 1.048 18 V CA -0.517 61.551 62.300 -0.385 0.000 0.842 18 V CB 0.357 31.754 31.823 -0.710 0.000 1.064 18 V HN 0.253 nan 8.190 nan 0.000 0.472 19 K N 3.017 123.254 120.400 -0.271 0.000 2.218 19 K HA 0.622 4.942 4.320 -0.000 0.000 0.276 19 K C -0.690 175.738 176.600 -0.287 0.000 1.022 19 K CA -0.354 55.779 56.287 -0.257 0.000 0.946 19 K CB 2.129 34.543 32.500 -0.143 0.000 1.000 19 K HN 0.381 nan 8.250 nan 0.000 0.468 20 V N 1.626 121.306 119.914 -0.390 0.000 2.735 20 V HA 0.681 4.801 4.120 -0.000 0.000 0.310 20 V C -1.029 175.031 176.094 -0.056 0.000 1.061 20 V CA -0.475 61.657 62.300 -0.281 0.000 0.913 20 V CB 1.846 33.376 31.823 -0.489 0.000 1.005 20 V HN 0.964 nan 8.190 nan 0.000 0.428 21 A N 6.297 129.223 122.820 0.176 0.000 2.479 21 A HA 0.971 5.291 4.320 -0.000 0.000 0.296 21 A C -3.010 174.812 177.584 0.396 0.000 1.121 21 A CA -2.044 50.184 52.037 0.318 0.000 0.743 21 A CB 2.021 21.099 19.000 0.131 0.000 1.323 21 A HN 0.615 nan 8.150 nan 0.000 0.415 22 P HA 0.054 nan 4.420 nan 0.000 0.262 22 P C 0.519 177.738 177.300 -0.134 0.000 1.182 22 P CA 0.972 63.941 63.100 -0.217 0.000 0.761 22 P CB 0.876 32.121 31.700 -0.759 0.000 0.795 23 S N 1.517 117.182 115.700 -0.059 0.000 2.691 23 S HA 0.168 4.638 4.470 -0.000 0.000 0.258 23 S C 0.237 174.848 174.600 0.018 0.000 1.078 23 S CA -0.184 58.020 58.200 0.007 0.000 1.000 23 S CB 0.062 63.319 63.200 0.095 0.000 0.942 23 S HN 0.548 nan 8.310 nan 0.000 0.521 24 N N -0.990 117.754 118.700 0.073 0.000 2.710 24 N HA 0.329 5.069 4.740 -0.000 0.000 0.257 24 N C -2.060 173.615 175.510 0.275 0.000 1.140 24 N CA -0.382 52.741 53.050 0.121 0.000 0.953 24 N CB 1.403 39.951 38.487 0.101 0.000 1.664 24 N HN 0.092 nan 8.380 nan 0.000 0.497 25 F N 2.536 122.523 119.950 0.061 0.000 2.815 25 F HA 0.511 5.038 4.527 -0.000 0.000 0.323 25 F C 0.034 175.858 175.800 0.040 0.000 1.151 25 F CA -0.292 57.766 58.000 0.097 0.000 1.191 25 F CB -0.004 39.083 39.000 0.145 0.000 1.069 25 F HN 0.530 nan 8.300 nan 0.000 0.514 26 A N 1.771 124.587 122.820 -0.007 0.000 2.561 26 A HA 0.151 4.471 4.320 -0.000 0.000 0.251 26 A C 0.803 178.271 177.584 -0.193 0.000 1.062 26 A CA 0.792 52.768 52.037 -0.101 0.000 0.761 26 A CB -0.555 18.427 19.000 -0.029 0.000 0.986 26 A HN 0.603 nan 8.150 nan 0.000 0.510 27 N N 1.350 119.890 118.700 -0.267 0.000 2.783 27 N HA -0.186 4.554 4.740 -0.000 0.000 0.247 27 N C 0.750 176.048 175.510 -0.353 0.000 1.089 27 N CA 1.296 54.196 53.050 -0.249 0.000 0.690 27 N CB -1.659 36.747 38.487 -0.135 0.000 0.991 27 N HN 2.100 nan 8.380 nan 0.000 0.552 28 G N -0.965 107.388 108.800 -0.746 0.000 2.379 28 G HA2 -0.285 3.674 3.960 -0.000 0.000 0.297 28 G HA3 -0.285 3.674 3.960 -0.000 0.000 0.297 28 G C 0.013 174.758 174.900 -0.258 0.000 1.004 28 G CA 0.611 45.218 45.100 -0.821 0.000 0.921 28 G HN 0.506 nan 8.290 nan 0.000 0.511 29 V N 0.410 120.209 119.914 -0.191 0.000 2.326 29 V HA 0.702 4.822 4.120 -0.000 0.000 0.281 29 V C 0.681 176.850 176.094 0.125 0.000 1.015 29 V CA -0.548 61.758 62.300 0.011 0.000 0.823 29 V CB 1.347 33.165 31.823 -0.007 0.000 1.009 29 V HN 0.945 nan 8.190 nan 0.000 0.436 30 A N 4.409 127.258 122.820 0.049 0.000 2.409 30 A HA 0.569 4.889 4.320 -0.000 0.000 0.262 30 A C 0.044 177.501 177.584 -0.213 0.000 1.113 30 A CA -0.057 51.788 52.037 -0.320 0.000 0.790 30 A CB 0.325 18.655 19.000 -1.117 0.000 1.046 30 A HN 0.841 nan 8.150 nan 0.000 0.496 31 E N 2.146 122.299 120.200 -0.078 0.000 2.256 31 E HA 0.530 4.880 4.350 -0.000 0.000 0.267 31 E C -1.567 175.154 176.600 0.203 0.000 0.892 31 E CA -0.573 55.920 56.400 0.154 0.000 0.775 31 E CB 1.213 31.021 29.700 0.179 0.000 1.207 31 E HN 0.750 nan 8.360 nan 0.000 0.420 32 W N 4.822 126.278 121.300 0.260 0.000 3.138 32 W HA 0.483 5.143 4.660 -0.000 0.000 0.331 32 W C -0.503 176.100 176.519 0.140 0.000 1.166 32 W CA -0.644 56.845 57.345 0.241 0.000 1.212 32 W CB 1.670 31.293 29.460 0.272 0.000 1.399 32 W HN 0.513 nan 8.180 nan 0.000 0.514 33 I N -0.617 120.151 120.570 0.330 0.000 3.191 33 I HA 0.648 4.818 4.170 -0.000 0.000 0.313 33 I C 0.049 176.243 176.117 0.128 0.000 1.193 33 I CA -0.855 60.569 61.300 0.206 0.000 0.968 33 I CB 1.834 39.935 38.000 0.167 0.000 1.262 33 I HN 0.198 nan 8.210 nan 0.000 0.456 34 S N 1.179 116.952 115.700 0.121 0.000 2.655 34 S HA 0.296 4.766 4.470 -0.000 0.000 0.265 34 S C 0.374 175.012 174.600 0.064 0.000 1.240 34 S CA -0.603 57.635 58.200 0.063 0.000 0.986 34 S CB 1.276 64.555 63.200 0.133 0.000 0.985 34 S HN 0.660 nan 8.310 nan 0.000 0.562 35 S N 1.910 117.630 115.700 0.032 0.000 3.983 35 S HA 0.295 4.765 4.470 -0.000 0.000 0.194 35 S C -0.373 174.253 174.600 0.042 0.000 1.464 35 S CA -0.581 57.638 58.200 0.032 0.000 1.021 35 S CB -1.743 61.464 63.200 0.011 0.000 1.424 35 S HN 0.589 nan 8.310 nan 0.000 0.473 36 N N 0.176 118.913 118.700 0.062 0.000 3.229 36 N HA 0.297 5.037 4.740 -0.000 0.000 0.315 36 N C -0.769 174.780 175.510 0.064 0.000 1.520 36 N CA -0.590 52.497 53.050 0.063 0.000 0.769 36 N CB 1.349 39.885 38.487 0.081 0.000 1.766 36 N HN 0.421 nan 8.380 nan 0.000 0.618 37 S N -0.081 115.658 115.700 0.064 0.000 2.572 37 S HA 0.148 4.618 4.470 -0.000 0.000 0.279 37 S C 1.179 175.826 174.600 0.078 0.000 1.341 37 S CA -0.150 58.090 58.200 0.068 0.000 1.043 37 S CB 1.483 64.729 63.200 0.077 0.000 0.887 37 S HN 0.541 nan 8.310 nan 0.000 0.516 38 R N 2.113 122.656 120.500 0.073 0.000 2.139 38 R HA -0.077 4.263 4.340 -0.000 0.000 0.243 38 R C 2.298 178.650 176.300 0.086 0.000 1.145 38 R CA 2.015 58.161 56.100 0.077 0.000 0.976 38 R CB -1.051 29.289 30.300 0.067 0.000 0.866 38 R HN 0.787 nan 8.270 nan 0.000 0.449 39 S N 0.180 115.940 115.700 0.100 0.000 2.368 39 S HA -0.130 4.339 4.470 -0.000 0.000 0.225 39 S C 0.960 175.667 174.600 0.179 0.000 1.030 39 S CA 1.318 59.605 58.200 0.145 0.000 0.999 39 S CB -0.064 63.252 63.200 0.192 0.000 0.844 39 S HN 0.467 nan 8.310 nan 0.000 0.459 40 Q N 0.543 120.422 119.800 0.132 0.000 2.268 40 Q HA 0.541 4.881 4.340 -0.000 0.000 0.289 40 Q C -0.372 175.644 176.000 0.027 0.000 0.893 40 Q CA -0.406 55.433 55.803 0.060 0.000 1.057 40 Q CB 0.638 29.398 28.738 0.037 0.000 1.173 40 Q HN 0.403 nan 8.270 nan 0.000 0.449 41 A N 0.187 123.030 122.820 0.038 0.000 2.320 41 A HA 0.623 4.943 4.320 -0.000 0.000 0.334 41 A C -1.259 176.347 177.584 0.037 0.000 1.147 41 A CA -0.508 51.583 52.037 0.090 0.000 0.820 41 A CB 0.615 19.683 19.000 0.113 0.000 1.218 41 A HN 0.241 nan 8.150 nan 0.000 0.482 42 Y N 0.747 121.047 120.300 -0.001 0.000 2.299 42 Y HA 0.496 5.046 4.550 -0.000 0.000 0.326 42 Y C 0.650 176.569 175.900 0.032 0.000 1.164 42 Y CA 0.447 58.539 58.100 -0.013 0.000 1.234 42 Y CB 1.153 39.582 38.460 -0.052 0.000 1.219 42 Y HN 0.684 nan 8.280 nan 0.000 0.497 43 K N 1.559 122.066 120.400 0.177 0.000 2.422 43 K HA 0.807 5.127 4.320 -0.000 0.000 0.251 43 K C -2.164 174.567 176.600 0.217 0.000 0.933 43 K CA -0.683 55.723 56.287 0.198 0.000 0.798 43 K CB 1.659 34.256 32.500 0.162 0.000 1.238 43 K HN 0.481 nan 8.250 nan 0.000 0.428 44 V N 2.773 122.873 119.914 0.310 0.000 2.612 44 V HA 0.382 4.502 4.120 -0.000 0.000 0.301 44 V C -0.738 175.652 176.094 0.493 0.000 1.059 44 V CA -0.710 61.790 62.300 0.333 0.000 0.886 44 V CB 1.792 33.783 31.823 0.279 0.000 1.007 44 V HN 0.998 nan 8.190 nan 0.000 0.426 45 T N 0.907 115.676 114.554 0.360 0.000 2.887 45 T HA 0.785 5.135 4.350 -0.000 0.000 0.288 45 T C -0.757 174.127 174.700 0.306 0.000 1.021 45 T CA -0.764 61.538 62.100 0.336 0.000 1.000 45 T CB 1.804 70.802 68.868 0.217 0.000 1.034 45 T HN 1.066 nan 8.240 nan 0.000 0.467 46 C N 2.823 122.295 119.300 0.287 0.000 2.811 46 C HA 0.881 5.341 4.460 -0.000 0.000 0.352 46 C C -1.138 173.956 174.990 0.172 0.000 1.098 46 C CA 0.051 59.217 59.018 0.247 0.000 1.295 46 C CB 0.421 28.363 27.740 0.336 0.000 1.758 46 C HN 1.465 nan 8.230 nan 0.000 0.488 47 S N 4.179 119.968 115.700 0.147 0.000 2.533 47 S HA 0.794 5.264 4.470 -0.000 0.000 0.271 47 S C -1.017 173.594 174.600 0.020 0.000 1.143 47 S CA -0.621 57.627 58.200 0.081 0.000 0.891 47 S CB 0.896 64.120 63.200 0.041 0.000 1.105 47 S HN 1.395 nan 8.310 nan 0.000 0.468 48 V N 1.140 121.008 119.914 -0.077 0.000 2.966 48 V HA 0.939 5.059 4.120 -0.000 0.000 0.317 48 V C 0.002 175.987 176.094 -0.181 0.000 1.070 48 V CA -1.048 61.080 62.300 -0.286 0.000 1.008 48 V CB 1.214 32.749 31.823 -0.481 0.000 1.070 48 V HN 1.273 nan 8.190 nan 0.000 0.457 49 R N 1.254 121.632 120.500 -0.203 0.000 2.907 49 R HA 0.344 4.684 4.340 -0.000 0.000 0.246 49 R C -1.389 174.835 176.300 -0.128 0.000 1.082 49 R CA -0.705 55.318 56.100 -0.129 0.000 1.003 49 R CB 1.255 31.505 30.300 -0.084 0.000 1.261 49 R HN 0.698 nan 8.270 nan 0.000 0.474 50 Q N 2.643 122.382 119.800 -0.103 0.000 2.344 50 Q HA 0.183 4.523 4.340 -0.000 0.000 0.253 50 Q C 0.156 176.115 176.000 -0.068 0.000 1.050 50 Q CA 0.099 55.847 55.803 -0.091 0.000 0.912 50 Q CB 1.134 29.823 28.738 -0.082 0.000 1.258 50 Q HN 0.831 nan 8.270 nan 0.000 0.443 51 S N 2.604 118.267 115.700 -0.061 0.000 2.315 51 S HA 0.024 4.494 4.470 -0.000 0.000 0.196 51 S C 0.958 175.535 174.600 -0.038 0.000 1.045 51 S CA 0.403 58.577 58.200 -0.043 0.000 1.055 51 S CB -0.426 62.755 63.200 -0.032 0.000 0.963 51 S HN 0.532 nan 8.310 nan 0.000 0.439 52 S N 0.469 116.148 115.700 -0.035 0.000 2.589 52 S HA 0.524 4.994 4.470 -0.000 0.000 0.265 52 S C 1.002 175.574 174.600 -0.047 0.000 1.342 52 S CA -0.106 58.075 58.200 -0.031 0.000 1.005 52 S CB 0.611 63.797 63.200 -0.023 0.000 0.909 52 S HN 0.818 nan 8.310 nan 0.000 0.555 53 A N 2.823 125.619 122.820 -0.041 0.000 2.252 53 A HA 0.113 4.433 4.320 -0.000 0.000 0.207 53 A C 1.292 178.825 177.584 -0.085 0.000 1.194 53 A CA 0.472 52.477 52.037 -0.053 0.000 0.809 53 A CB -0.470 18.510 19.000 -0.034 0.000 0.814 53 A HN 0.782 nan 8.150 nan 0.000 0.482 54 N N -0.410 118.239 118.700 -0.086 0.000 2.257 54 N HA 0.082 4.822 4.740 -0.000 0.000 0.200 54 N C -0.591 174.828 175.510 -0.152 0.000 1.163 54 N CA 0.141 53.111 53.050 -0.134 0.000 0.891 54 N CB 0.421 38.883 38.487 -0.041 0.000 1.067 54 N HN 0.367 nan 8.380 nan 0.000 0.497 55 N N 0.444 119.087 118.700 -0.096 0.000 2.357 55 N HA 0.355 5.095 4.740 -0.000 0.000 0.284 55 N C -0.713 174.754 175.510 -0.072 0.000 1.236 55 N CA -0.392 52.614 53.050 -0.073 0.000 0.774 55 N CB 2.476 40.946 38.487 -0.028 0.000 1.534 55 N HN -0.139 nan 8.380 nan 0.000 0.478 56 R N 0.705 121.168 120.500 -0.062 0.000 2.732 56 R HA 0.492 4.832 4.340 -0.000 0.000 0.278 56 R C -0.451 175.811 176.300 -0.062 0.000 0.976 56 R CA -0.700 55.343 56.100 -0.094 0.000 0.963 56 R CB 2.051 32.272 30.300 -0.133 0.000 1.150 56 R HN 0.318 nan 8.270 nan 0.000 0.478 57 K N 2.273 122.608 120.400 -0.108 0.000 2.579 57 K HA 0.274 4.594 4.320 -0.000 0.000 0.250 57 K C -1.433 175.125 176.600 -0.070 0.000 0.952 57 K CA -0.450 55.816 56.287 -0.034 0.000 0.857 57 K CB 1.296 33.785 32.500 -0.018 0.000 1.123 57 K HN 0.423 nan 8.250 nan 0.000 0.433 58 Y N 0.776 121.087 120.300 0.018 0.000 2.299 58 Y HA 0.190 4.740 4.550 -0.000 0.000 0.326 58 Y C 0.548 176.468 175.900 0.034 0.000 1.164 58 Y CA 0.206 58.322 58.100 0.026 0.000 1.234 58 Y CB 1.767 40.242 38.460 0.026 0.000 1.219 58 Y HN 0.348 nan 8.280 nan 0.000 0.497 59 T N 3.190 117.854 114.554 0.184 0.000 2.963 59 T HA 0.416 4.766 4.350 -0.000 0.000 0.328 59 T C -0.891 173.894 174.700 0.141 0.000 1.048 59 T CA -0.581 61.596 62.100 0.129 0.000 1.033 59 T CB 0.263 69.180 68.868 0.082 0.000 1.010 59 T HN 0.247 nan 8.240 nan 0.000 0.469 60 V N 4.023 124.018 119.914 0.134 0.000 2.483 60 V HA 0.571 4.691 4.120 -0.000 0.000 0.295 60 V C -0.119 176.045 176.094 0.117 0.000 1.035 60 V CA -0.748 61.630 62.300 0.130 0.000 0.896 60 V CB 1.820 33.703 31.823 0.101 0.000 0.986 60 V HN 0.683 nan 8.190 nan 0.000 0.447 61 K N 3.280 123.761 120.400 0.135 0.000 2.482 61 K HA 0.756 5.075 4.320 -0.000 0.000 0.251 61 K C -1.739 174.948 176.600 0.144 0.000 0.936 61 K CA -0.628 55.739 56.287 0.135 0.000 0.791 61 K CB 2.641 35.227 32.500 0.144 0.000 1.213 61 K HN 0.392 nan 8.250 nan 0.000 0.428 62 V N 2.568 122.552 119.914 0.117 0.000 2.531 62 V HA 0.294 4.414 4.120 -0.000 0.000 0.301 62 V C -0.756 175.379 176.094 0.068 0.000 1.034 62 V CA -0.812 61.548 62.300 0.099 0.000 0.865 62 V CB 1.855 33.712 31.823 0.058 0.000 0.995 62 V HN 0.730 nan 8.190 nan 0.000 0.424 63 E N 3.043 123.270 120.200 0.045 0.000 2.171 63 E HA 0.664 5.013 4.350 -0.000 0.000 0.271 63 E C -1.398 175.105 176.600 -0.162 0.000 0.916 63 E CA -0.587 55.757 56.400 -0.093 0.000 0.774 63 E CB 2.606 32.269 29.700 -0.062 0.000 1.128 63 E HN 0.431 nan 8.360 nan 0.000 0.403 64 V N 5.134 124.885 119.914 -0.272 0.000 2.487 64 V HA 0.402 4.522 4.120 -0.000 0.000 0.298 64 V C -2.145 173.687 176.094 -0.437 0.000 1.028 64 V CA -1.686 60.386 62.300 -0.380 0.000 0.860 64 V CB 1.580 33.270 31.823 -0.221 0.000 0.991 64 V HN 0.614 nan 8.190 nan 0.000 0.427 65 P HA 0.537 nan 4.420 nan 0.000 0.283 65 P C -1.544 175.547 177.300 -0.350 0.000 1.278 65 P CA -0.906 61.956 63.100 -0.397 0.000 0.834 65 P CB 1.980 33.450 31.700 -0.383 0.000 1.150 66 K N 0.838 121.058 120.400 -0.302 0.000 2.507 66 K HA 0.453 4.773 4.320 -0.000 0.000 0.252 66 K C -1.213 175.081 176.600 -0.510 0.000 0.943 66 K CA -0.855 55.239 56.287 -0.323 0.000 0.808 66 K CB 0.698 33.040 32.500 -0.263 0.000 1.142 66 K HN 0.327 nan 8.250 nan 0.000 0.426 67 V N 0.899 120.581 119.914 -0.387 0.000 2.732 67 V HA 1.050 5.170 4.120 -0.000 0.000 0.310 67 V C -0.226 175.664 176.094 -0.340 0.000 1.053 67 V CA -0.429 61.613 62.300 -0.430 0.000 0.957 67 V CB 1.040 32.710 31.823 -0.255 0.000 1.018 67 V HN 0.957 nan 8.190 nan 0.000 0.452 83 R N 2.411 122.992 120.500 0.136 0.000 2.539 83 R HA 0.546 4.886 4.340 -0.000 0.000 0.275 83 R C 0.234 176.341 176.300 -0.322 0.000 1.077 83 R CA 0.290 56.295 56.100 -0.158 0.000 1.097 83 R CB 1.068 31.214 30.300 -0.257 0.000 1.018 83 R HN 0.022 nan 8.270 nan 0.000 0.483 84 S N 1.500 116.992 115.700 -0.346 0.000 2.509 84 S HA 0.423 4.893 4.470 -0.000 0.000 0.297 84 S C -0.926 173.433 174.600 -0.402 0.000 1.118 84 S CA -0.872 57.169 58.200 -0.265 0.000 1.074 84 S CB 0.748 63.888 63.200 -0.101 0.000 1.038 84 S HN 0.542 nan 8.310 nan 0.000 0.498 85 Y N 1.578 121.884 120.300 0.010 0.000 2.387 85 Y HA 0.619 5.169 4.550 -0.000 0.000 0.336 85 Y C 0.401 176.308 175.900 0.012 0.000 1.067 85 Y CA -1.101 57.007 58.100 0.014 0.000 1.114 85 Y CB 1.468 39.941 38.460 0.021 0.000 1.208 85 Y HN 0.533 nan 8.280 nan 0.000 0.458 86 M N 3.300 122.992 119.600 0.153 0.000 2.528 86 M HA 0.414 4.894 4.480 -0.000 0.000 0.321 86 M C -1.704 174.663 176.300 0.111 0.000 1.153 86 M CA -0.404 54.950 55.300 0.090 0.000 0.951 86 M CB 1.842 34.456 32.600 0.024 0.000 1.705 86 M HN 0.799 nan 8.290 nan 0.000 0.451 87 N N 4.962 123.717 118.700 0.092 0.000 2.571 87 N HA 0.328 5.067 4.740 -0.000 0.000 0.286 87 N C -1.965 173.595 175.510 0.084 0.000 1.138 87 N CA -0.153 52.951 53.050 0.090 0.000 0.859 87 N CB 1.771 40.306 38.487 0.079 0.000 1.414 87 N HN 0.852 nan 8.380 nan 0.000 0.529 88 M N 1.853 121.506 119.600 0.089 0.000 2.456 88 M HA 0.448 4.928 4.480 -0.000 0.000 0.324 88 M C -1.174 175.182 176.300 0.094 0.000 1.124 88 M CA -0.404 54.953 55.300 0.095 0.000 0.959 88 M CB 1.822 34.486 32.600 0.105 0.000 1.692 88 M HN 0.286 nan 8.290 nan 0.000 0.444 89 E N 3.689 123.942 120.200 0.089 0.000 2.220 89 E HA 0.358 4.708 4.350 -0.000 0.000 0.256 89 E C -1.838 174.817 176.600 0.093 0.000 0.881 89 E CA -0.682 55.770 56.400 0.086 0.000 0.766 89 E CB 2.018 31.757 29.700 0.064 0.000 1.187 89 E HN 0.530 nan 8.360 nan 0.000 0.419 90 L N 3.774 125.070 121.223 0.123 0.000 2.280 90 L HA 0.400 4.740 4.340 -0.000 0.000 0.287 90 L C -0.747 176.204 176.870 0.135 0.000 1.023 90 L CA -0.046 54.869 54.840 0.124 0.000 0.819 90 L CB 1.478 43.618 42.059 0.134 0.000 1.212 90 L HN 0.305 nan 8.230 nan 0.000 0.420 91 T N 7.072 121.681 114.554 0.092 0.000 2.744 91 T HA 0.586 4.936 4.350 -0.000 0.000 0.291 91 T C -0.036 174.711 174.700 0.079 0.000 0.957 91 T CA 0.075 62.219 62.100 0.073 0.000 1.002 91 T CB 0.221 69.118 68.868 0.048 0.000 0.919 91 T HN 0.433 nan 8.240 nan 0.000 0.468 92 I N 5.700 126.321 120.570 0.085 0.000 2.439 92 I HA 0.312 4.482 4.170 -0.000 0.000 0.283 92 I C -2.406 173.734 176.117 0.038 0.000 1.023 92 I CA -2.686 58.664 61.300 0.083 0.000 1.100 92 I CB 2.204 40.286 38.000 0.136 0.000 1.238 92 I HN 0.292 nan 8.210 nan 0.000 0.445 93 P HA -0.042 nan 4.420 nan 0.000 0.267 93 P C 1.085 178.320 177.300 -0.109 0.000 1.195 93 P CA -0.031 63.061 63.100 -0.013 0.000 0.773 93 P CB 0.792 32.565 31.700 0.121 0.000 0.837 94 V N 1.374 121.077 119.914 -0.353 0.000 2.490 94 V HA -0.226 3.894 4.120 -0.000 0.000 0.250 94 V C 1.587 177.483 176.094 -0.331 0.000 1.061 94 V CA 1.848 63.903 62.300 -0.409 0.000 1.064 94 V CB -1.336 30.134 31.823 -0.588 0.000 0.670 94 V HN 0.514 nan 8.190 nan 0.000 0.461 95 F N 1.149 121.109 119.950 0.017 0.000 2.641 95 F HA 0.287 4.814 4.527 -0.000 0.000 0.298 95 F C 1.552 177.362 175.800 0.018 0.000 1.146 95 F CA -0.041 57.969 58.000 0.015 0.000 1.464 95 F CB -1.110 37.897 39.000 0.012 0.000 1.101 95 F HN 0.038 nan 8.300 nan 0.000 0.585 96 A N 1.176 124.084 122.820 0.147 0.000 2.524 96 A HA 0.330 4.650 4.320 -0.000 0.000 0.250 96 A C 0.890 178.523 177.584 0.082 0.000 1.078 96 A CA 0.062 52.163 52.037 0.108 0.000 0.761 96 A CB -0.462 18.587 19.000 0.081 0.000 1.012 96 A HN 0.334 nan 8.150 nan 0.000 0.500 97 T N 1.008 115.606 114.554 0.073 0.000 2.788 97 T HA 0.155 4.505 4.350 -0.000 0.000 0.287 97 T C 1.019 175.744 174.700 0.042 0.000 1.007 97 T CA 0.293 62.425 62.100 0.054 0.000 1.005 97 T CB 0.332 69.226 68.868 0.044 0.000 1.012 97 T HN 0.608 nan 8.240 nan 0.000 0.530 98 N N 0.650 119.370 118.700 0.034 0.000 2.043 98 N HA -0.132 4.608 4.740 -0.000 0.000 0.193 98 N C 1.605 177.126 175.510 0.018 0.000 1.037 98 N CA 1.757 54.822 53.050 0.026 0.000 0.851 98 N CB -0.202 38.298 38.487 0.021 0.000 1.027 98 N HN 0.646 nan 8.380 nan 0.000 0.422 99 D N 0.679 121.089 120.400 0.017 0.000 2.133 99 D HA -0.175 4.465 4.640 -0.000 0.000 0.195 99 D C 1.096 177.402 176.300 0.011 0.000 0.997 99 D CA 1.106 55.113 54.000 0.010 0.000 0.840 99 D CB -0.315 40.491 40.800 0.011 0.000 0.947 99 D HN 0.308 nan 8.370 nan 0.000 0.452 100 D N 0.502 120.915 120.400 0.021 0.000 2.106 100 D HA -0.141 4.499 4.640 -0.000 0.000 0.191 100 D C 2.377 178.687 176.300 0.016 0.000 0.997 100 D CA 0.763 54.778 54.000 0.024 0.000 0.834 100 D CB -0.672 40.153 40.800 0.042 0.000 0.956 100 D HN 0.240 nan 8.370 nan 0.000 0.448 101 C N 1.366 120.677 119.300 0.018 0.000 2.401 101 C HA -0.138 4.322 4.460 -0.000 0.000 0.276 101 C C 2.929 177.907 174.990 -0.019 0.000 1.233 101 C CA 0.761 59.781 59.018 0.003 0.000 1.753 101 C CB -1.179 26.564 27.740 0.005 0.000 2.029 101 C HN 0.390 nan 8.230 nan 0.000 0.478 102 A N 0.233 123.044 122.820 -0.016 0.000 1.903 102 A HA -0.228 4.092 4.320 -0.000 0.000 0.219 102 A C 2.036 179.607 177.584 -0.023 0.000 1.191 102 A CA 2.136 54.159 52.037 -0.024 0.000 0.638 102 A CB -0.771 18.219 19.000 -0.016 0.000 0.823 102 A HN 0.512 nan 8.150 nan 0.000 0.451 103 L N 0.013 121.228 121.223 -0.014 0.000 1.956 103 L HA -0.215 4.125 4.340 -0.000 0.000 0.216 103 L C 2.386 179.244 176.870 -0.020 0.000 1.073 103 L CA 2.234 57.065 54.840 -0.014 0.000 0.762 103 L CB -0.503 41.553 42.059 -0.006 0.000 0.889 103 L HN 0.501 nan 8.230 nan 0.000 0.433 104 I N -1.452 119.108 120.570 -0.017 0.000 2.121 104 I HA -0.441 3.729 4.170 -0.000 0.000 0.243 104 I C 2.320 178.417 176.117 -0.033 0.000 1.047 104 I CA 1.920 63.208 61.300 -0.021 0.000 1.308 104 I CB -0.657 37.334 38.000 -0.015 0.000 1.015 104 I HN 0.191 nan 8.210 nan 0.000 0.410 105 V N 0.796 120.684 119.914 -0.044 0.000 2.220 105 V HA -0.329 3.791 4.120 -0.000 0.000 0.246 105 V C 2.445 178.518 176.094 -0.035 0.000 1.049 105 V CA 2.003 64.273 62.300 -0.050 0.000 1.003 105 V CB -0.855 30.930 31.823 -0.064 0.000 0.634 105 V HN 0.391 nan 8.190 nan 0.000 0.444 106 K N 0.316 120.696 120.400 -0.032 0.000 2.127 106 K HA -0.312 4.008 4.320 -0.000 0.000 0.212 106 K C 2.271 178.850 176.600 -0.035 0.000 1.050 106 K CA 1.889 58.159 56.287 -0.028 0.000 0.929 106 K CB -0.685 31.800 32.500 -0.026 0.000 0.715 106 K HN 0.533 nan 8.250 nan 0.000 0.457 107 A N 1.837 124.631 122.820 -0.043 0.000 1.883 107 A HA -0.155 4.165 4.320 -0.000 0.000 0.217 107 A C 2.268 179.795 177.584 -0.095 0.000 1.186 107 A CA 1.348 53.347 52.037 -0.064 0.000 0.624 107 A CB -0.669 18.296 19.000 -0.057 0.000 0.822 107 A HN 0.175 nan 8.150 nan 0.000 0.444 108 L N -0.709 120.475 121.223 -0.066 0.000 1.989 108 L HA -0.298 4.042 4.340 -0.000 0.000 0.211 108 L C 2.899 179.748 176.870 -0.034 0.000 1.071 108 L CA 1.906 56.709 54.840 -0.061 0.000 0.749 108 L CB -1.285 40.813 42.059 0.065 0.000 0.890 108 L HN 0.515 nan 8.230 nan 0.000 0.431 109 Q N 0.237 120.048 119.800 0.019 0.000 2.096 109 Q HA -0.219 4.121 4.340 -0.000 0.000 0.208 109 Q C 2.262 178.267 176.000 0.009 0.000 0.993 109 Q CA 1.844 57.674 55.803 0.046 0.000 0.862 109 Q CB -0.612 28.134 28.738 0.012 0.000 0.915 109 Q HN 0.675 nan 8.270 nan 0.000 0.416 110 G N 1.255 110.024 108.800 -0.052 0.000 2.511 110 G HA2 -0.352 3.608 3.960 -0.000 0.000 0.216 110 G HA3 -0.352 3.608 3.960 -0.000 0.000 0.216 110 G C 1.529 176.345 174.900 -0.140 0.000 1.218 110 G CA 1.951 47.006 45.100 -0.075 0.000 0.788 110 G HN 0.528 nan 8.290 nan 0.000 0.560 111 T N -0.987 113.397 114.554 -0.284 0.000 2.792 111 T HA -0.187 4.163 4.350 -0.000 0.000 0.268 111 T C 1.856 176.264 174.700 -0.486 0.000 1.059 111 T CA 1.830 63.649 62.100 -0.468 0.000 1.136 111 T CB -0.411 68.007 68.868 -0.749 0.000 0.846 111 T HN 0.129 nan 8.240 nan 0.000 0.489 112 F N 0.935 120.882 119.950 -0.005 0.000 2.704 112 F HA 0.500 5.027 4.527 -0.000 0.000 0.304 112 F C 1.077 176.875 175.800 -0.004 0.000 1.094 112 F CA -1.295 56.704 58.000 -0.002 0.000 1.275 112 F CB -0.085 38.914 39.000 -0.001 0.000 1.073 112 F HN 0.119 nan 8.300 nan 0.000 0.586 113 K N 1.577 122.055 120.400 0.130 0.000 2.485 113 K HA 0.052 4.372 4.320 -0.000 0.000 0.277 113 K C 0.175 176.816 176.600 0.068 0.000 0.990 113 K CA 0.027 56.364 56.287 0.083 0.000 0.994 113 K CB 0.473 32.996 32.500 0.038 0.000 0.906 113 K HN 0.062 nan 8.250 nan 0.000 0.488 114 T N 1.905 116.491 114.554 0.054 0.000 2.946 114 T HA 0.176 4.526 4.350 -0.000 0.000 0.312 114 T C 1.170 175.887 174.700 0.028 0.000 1.066 114 T CA 0.322 62.447 62.100 0.041 0.000 1.138 114 T CB 0.576 69.461 68.868 0.029 0.000 1.014 114 T HN 0.878 nan 8.240 nan 0.000 0.544 115 G N 2.161 110.976 108.800 0.025 0.000 2.175 115 G HA2 -0.236 3.724 3.960 -0.000 0.000 0.244 115 G HA3 -0.236 3.724 3.960 -0.000 0.000 0.244 115 G C -0.028 174.875 174.900 0.005 0.000 0.982 115 G CA -0.424 44.684 45.100 0.013 0.000 0.641 115 G HN 0.723 nan 8.290 nan 0.000 0.527 116 N N 1.142 119.850 118.700 0.012 0.000 2.408 116 N HA 0.524 5.264 4.740 -0.000 0.000 0.280 116 N C -1.012 174.498 175.510 0.001 0.000 1.002 116 N CA -1.536 51.513 53.050 -0.002 0.000 0.907 116 N CB 1.921 40.402 38.487 -0.009 0.000 1.161 116 N HN -0.045 nan 8.380 nan 0.000 0.488 117 P HA -0.343 nan 4.420 nan 0.000 0.224 117 P C 1.280 178.585 177.300 0.008 0.000 0.837 117 P CA 1.719 64.802 63.100 -0.028 0.000 1.060 117 P CB 0.151 31.825 31.700 -0.043 0.000 0.717 118 I N -1.449 119.130 120.570 0.015 0.000 2.087 118 I HA -0.368 3.802 4.170 -0.000 0.000 0.240 118 I C 2.461 178.648 176.117 0.117 0.000 1.054 118 I CA 2.108 63.447 61.300 0.066 0.000 1.311 118 I CB -1.176 36.857 38.000 0.056 0.000 1.024 118 I HN 0.043 nan 8.210 nan 0.000 0.402 119 A N 1.198 124.097 122.820 0.133 0.000 1.842 119 A HA -0.305 4.015 4.320 -0.000 0.000 0.217 119 A C 2.468 180.105 177.584 0.087 0.000 1.206 119 A CA 3.404 55.526 52.037 0.142 0.000 0.630 119 A CB -1.597 17.479 19.000 0.125 0.000 0.839 119 A HN 0.558 nan 8.150 nan 0.000 0.447 120 T N -1.106 113.484 114.554 0.060 0.000 2.778 120 T HA -0.091 4.259 4.350 -0.000 0.000 0.269 120 T C 1.899 176.638 174.700 0.064 0.000 1.050 120 T CA 2.119 64.249 62.100 0.049 0.000 1.137 120 T CB -0.814 68.070 68.868 0.027 0.000 0.860 120 T HN 0.731 nan 8.240 nan 0.000 0.468 121 A N 2.006 124.867 122.820 0.068 0.000 1.835 121 A HA 0.050 4.370 4.320 -0.000 0.000 0.215 121 A C 2.382 180.019 177.584 0.089 0.000 1.199 121 A CA 1.585 53.676 52.037 0.091 0.000 0.615 121 A CB -0.970 18.079 19.000 0.082 0.000 0.838 121 A HN 0.528 nan 8.150 nan 0.000 0.444 122 I N 0.183 120.803 120.570 0.083 0.000 2.118 122 I HA -0.345 3.825 4.170 -0.000 0.000 0.241 122 I C 2.902 179.051 176.117 0.053 0.000 1.070 122 I CA 1.415 62.756 61.300 0.068 0.000 1.327 122 I CB -0.414 37.627 38.000 0.068 0.000 1.034 122 I HN 0.349 nan 8.210 nan 0.000 0.405 123 A N 0.349 123.200 122.820 0.053 0.000 2.084 123 A HA -0.101 4.219 4.320 -0.000 0.000 0.221 123 A C 2.230 179.840 177.584 0.042 0.000 1.161 123 A CA 1.944 54.005 52.037 0.041 0.000 0.653 123 A CB -0.681 18.343 19.000 0.041 0.000 0.802 123 A HN 0.492 nan 8.150 nan 0.000 0.457 124 A N -1.839 121.016 122.820 0.058 0.000 2.387 124 A HA 0.361 4.681 4.320 -0.000 0.000 0.234 124 A C 0.705 178.317 177.584 0.048 0.000 1.253 124 A CA 0.495 52.567 52.037 0.058 0.000 0.894 124 A CB -0.709 18.343 19.000 0.087 0.000 0.963 124 A HN 0.676 nan 8.150 nan 0.000 0.508 125 N N -0.545 118.183 118.700 0.046 0.000 2.758 125 N HA -0.145 4.594 4.740 -0.000 0.000 0.248 125 N C -0.589 174.946 175.510 0.042 0.000 1.076 125 N CA 0.417 53.490 53.050 0.037 0.000 0.696 125 N CB -0.753 37.747 38.487 0.022 0.000 0.979 125 N HN 0.429 nan 8.380 nan 0.000 0.550 126 S N -1.538 114.204 115.700 0.070 0.000 2.634 126 S HA 0.781 5.251 4.470 -0.000 0.000 0.296 126 S C 0.724 175.394 174.600 0.117 0.000 1.104 126 S CA -0.410 57.842 58.200 0.087 0.000 0.920 126 S CB 2.024 65.307 63.200 0.139 0.000 1.111 126 S HN 0.373 nan 8.310 nan 0.000 0.493 127 G N 0.189 109.067 108.800 0.129 0.000 2.630 127 G HA2 0.582 4.542 3.960 -0.000 0.000 0.223 127 G HA3 0.582 4.542 3.960 -0.000 0.000 0.223 127 G C -0.782 174.250 174.900 0.220 0.000 1.434 127 G CA -0.479 44.703 45.100 0.137 0.000 1.057 127 G HN 0.513 nan 8.290 nan 0.000 0.570 128 I N 0.921 121.596 120.570 0.175 0.000 2.336 128 I HA 0.407 4.577 4.170 -0.000 0.000 0.292 128 I C -0.610 175.640 176.117 0.223 0.000 0.991 128 I CA -0.713 60.669 61.300 0.137 0.000 1.227 128 I CB 0.633 38.661 38.000 0.047 0.000 1.366 128 I HN 0.567 nan 8.210 nan 0.000 0.466 129 Y N 0.000 120.306 120.300 0.010 0.000 2.660 129 Y HA 0.000 4.550 4.550 -0.000 0.000 0.201 129 Y CA 0.000 58.105 58.100 0.008 0.000 1.940 129 Y CB 0.000 38.465 38.460 0.009 0.000 1.050 129 Y HN 0.000 nan 8.280 nan 0.000 0.758