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 2hgr_1_O DATA FIRST_RESID 5 DATA SEQUENCE PTINQLVRKG REKVRKKSKV PALKGAPFRR GVCTVVRTVT PKKPNSALRK DATA SEQUENCE VAKVRLTSGY EVTAYIPGEG HNLQEHSVVL IRGGRVKDLP GVRYHIVRGV DATA SEQUENCE YDAAGVKDRK KSRSKYGTKK PKEA 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 5 P HA 0.000 nan 4.420 nan 0.000 0.216 5 P C 0.000 177.300 177.300 -0.000 0.000 1.155 5 P CA 0.000 63.100 63.100 -0.000 0.000 0.800 5 P CB 0.000 31.700 31.700 -0.000 0.000 0.726 6 T N -1.963 112.591 114.554 -0.000 0.000 3.081 6 T HA 0.082 4.432 4.350 0.000 0.000 0.369 6 T C 0.667 175.366 174.700 -0.000 0.000 1.688 6 T CA -0.296 61.804 62.100 -0.000 0.000 0.971 6 T CB -0.911 67.957 68.868 -0.000 0.000 1.899 6 T HN 0.252 nan 8.240 nan 0.000 0.509 7 I N 1.907 122.477 120.570 -0.000 0.000 2.043 7 I HA -0.250 3.920 4.170 0.000 0.000 0.231 7 I C 2.553 178.670 176.117 -0.000 0.000 1.024 7 I CA 1.882 63.182 61.300 -0.000 0.000 1.309 7 I CB -2.454 35.546 38.000 -0.000 0.000 1.030 7 I HN 0.870 nan 8.210 nan 0.000 0.389 8 N N 1.593 120.293 118.700 -0.000 0.000 2.122 8 N HA -0.327 4.413 4.740 0.000 0.000 0.190 8 N C 1.720 177.231 175.510 0.000 0.000 0.966 8 N CA 2.618 55.668 53.050 0.000 0.000 0.891 8 N CB -0.936 37.551 38.487 0.000 0.000 1.065 8 N HN 0.588 nan 8.380 nan 0.000 0.704 9 Q N 0.975 120.775 119.800 0.000 0.000 1.978 9 Q HA -0.177 4.163 4.340 0.000 0.000 0.211 9 Q C 2.571 178.571 176.000 0.000 0.000 1.013 9 Q CA 1.777 57.580 55.803 0.000 0.000 0.869 9 Q CB -0.636 28.102 28.738 0.000 0.000 0.953 9 Q HN 0.394 nan 8.270 nan 0.000 0.415 10 L N 0.278 121.501 121.223 0.000 0.000 2.030 10 L HA -0.302 4.038 4.340 0.000 0.000 0.222 10 L C 2.471 179.341 176.870 0.000 0.000 1.082 10 L CA 1.320 56.160 54.840 0.000 0.000 0.785 10 L CB -0.886 41.173 42.059 -0.000 0.000 0.895 10 L HN 0.150 nan 8.230 nan 0.000 0.439 11 V N -0.666 119.248 119.914 0.000 0.000 2.594 11 V HA -0.274 3.846 4.120 0.000 0.000 0.253 11 V C 2.578 178.672 176.094 0.000 0.000 1.069 11 V CA 1.866 64.166 62.300 0.000 0.000 1.082 11 V CB -0.673 31.150 31.823 0.000 0.000 0.680 11 V HN 0.422 nan 8.190 nan 0.000 0.469 12 R N -0.399 120.101 120.500 0.000 0.000 2.173 12 R HA -0.054 4.286 4.340 0.000 0.000 0.208 12 R C 2.179 178.479 176.300 0.000 0.000 1.035 12 R CA 0.932 57.032 56.100 0.000 0.000 1.004 12 R CB 0.127 30.427 30.300 0.000 0.000 0.917 12 R HN 0.435 nan 8.270 nan 0.000 0.462 13 K N -0.689 119.711 120.400 0.000 0.000 2.056 13 K HA 0.133 4.453 4.320 0.000 0.000 0.205 13 K C 0.383 176.983 176.600 0.000 0.000 1.035 13 K CA 1.260 57.547 56.287 0.000 0.000 0.955 13 K CB -0.022 32.478 32.500 0.000 0.000 0.769 13 K HN 0.223 nan 8.250 nan 0.000 0.447 14 G N -0.088 108.712 108.800 0.000 0.000 2.760 14 G HA2 -0.240 3.720 3.960 0.000 0.000 0.246 14 G HA3 -0.240 3.720 3.960 0.000 0.000 0.246 14 G C -0.173 174.727 174.900 0.000 0.000 1.359 14 G CA 0.112 45.212 45.100 0.000 0.000 0.861 14 G HN 0.339 nan 8.290 nan 0.000 0.541 15 R N -0.115 120.385 120.500 0.000 0.000 2.549 15 R HA 0.374 4.714 4.340 0.000 0.000 0.361 15 R C 1.178 177.478 176.300 0.000 0.000 0.969 15 R CA 0.881 56.981 56.100 0.000 0.000 1.158 15 R CB 0.616 30.916 30.300 -0.000 0.000 1.456 15 R HN 0.970 nan 8.270 nan 0.000 0.540 16 E N 1.683 121.883 120.200 0.000 0.000 4.570 16 E HA -0.384 3.966 4.350 0.000 0.000 0.259 16 E C -0.548 176.052 176.600 0.000 0.000 0.782 16 E CA 2.166 58.566 56.400 0.001 0.000 1.422 16 E CB -0.580 29.120 29.700 0.001 0.000 1.734 16 E HN 0.236 nan 8.360 nan 0.000 0.390 17 K N -0.943 119.457 120.400 0.000 0.000 2.672 17 K HA -0.231 4.089 4.320 0.000 0.000 0.595 17 K C 0.920 177.520 176.600 0.000 0.000 2.575 17 K CA 1.085 57.372 56.287 0.000 0.000 1.990 17 K CB -0.861 31.639 32.500 0.000 0.000 2.751 17 K HN 0.646 nan 8.250 nan 0.000 0.150 18 V N 0.526 120.440 119.914 -0.000 0.000 2.254 18 V HA -0.157 3.963 4.120 0.000 0.000 0.161 18 V C 1.330 177.424 176.094 0.000 0.000 0.800 18 V CA 1.677 63.977 62.300 -0.000 0.000 1.060 18 V CB -0.487 31.336 31.823 -0.001 0.000 0.680 18 V HN 1.080 nan 8.190 nan 0.000 0.496 19 R N -1.962 118.539 120.500 0.000 0.000 2.293 19 R HA -0.011 4.329 4.340 0.000 0.000 0.303 19 R C -0.196 176.105 176.300 0.001 0.000 0.469 19 R CA 0.093 56.194 56.100 0.001 0.000 1.060 19 R CB -1.056 29.245 30.300 0.002 0.000 1.482 19 R HN 0.818 nan 8.270 nan 0.000 0.517 20 K N 2.247 122.647 120.400 0.000 0.000 2.426 20 K HA -0.197 4.123 4.320 0.000 0.000 0.251 20 K C -0.351 176.250 176.600 0.001 0.000 1.049 20 K CA 1.297 57.583 56.287 -0.001 0.000 1.147 20 K CB -0.010 32.489 32.500 -0.002 0.000 0.750 20 K HN 0.148 nan 8.250 nan 0.000 0.478 21 K N 2.342 122.742 120.400 0.000 0.000 2.419 21 K HA 0.101 4.421 4.320 0.000 0.000 0.244 21 K C -0.352 176.249 176.600 0.001 0.000 1.045 21 K CA -0.503 55.786 56.287 0.003 0.000 1.004 21 K CB 1.630 34.132 32.500 0.004 0.000 1.376 21 K HN 0.457 nan 8.250 nan 0.000 0.460 22 S N 2.282 117.985 115.700 0.005 0.000 4.241 22 S HA -0.160 4.310 4.470 0.000 0.000 0.509 22 S C 0.574 175.167 174.600 -0.011 0.000 1.061 22 S CA 0.028 58.230 58.200 0.002 0.000 1.008 22 S CB 0.019 63.231 63.200 0.020 0.000 0.746 22 S HN 0.397 nan 8.310 nan 0.000 0.487 23 K N 3.666 124.045 120.400 -0.035 0.000 3.025 23 K HA 0.415 4.735 4.320 0.000 0.000 0.260 23 K C -0.793 175.729 176.600 -0.130 0.000 1.023 23 K CA -0.002 56.243 56.287 -0.069 0.000 1.194 23 K CB -0.463 31.993 32.500 -0.072 0.000 1.094 23 K HN 0.466 nan 8.250 nan 0.000 0.460 24 V N 1.610 121.472 119.914 -0.086 0.000 2.912 24 V HA 0.047 4.167 4.120 0.000 0.000 0.238 24 V C -2.783 173.373 176.094 0.103 0.000 1.859 24 V CA -1.093 61.135 62.300 -0.120 0.000 0.800 24 V CB 2.194 33.839 31.823 -0.296 0.000 1.233 24 V HN 0.169 nan 8.190 nan 0.000 0.523 25 P HA 0.345 nan 4.420 nan 0.000 0.213 25 P C 0.354 177.933 177.300 0.465 0.000 1.861 25 P CA -0.180 63.093 63.100 0.288 0.000 1.076 25 P CB 1.188 33.062 31.700 0.291 0.000 1.867 26 A N 3.007 126.086 122.820 0.432 0.000 2.028 26 A HA 0.042 4.362 4.320 0.000 0.000 0.207 26 A C 1.085 178.778 177.584 0.183 0.000 1.396 26 A CA 0.370 52.671 52.037 0.439 0.000 1.257 26 A CB -1.404 17.794 19.000 0.330 0.000 0.752 26 A HN 0.522 nan 8.150 nan 0.000 0.549 27 L N -2.219 119.094 121.223 0.149 0.000 6.447 27 L HA -0.385 3.955 4.340 0.000 0.000 0.053 27 L C 1.599 178.407 176.870 -0.103 0.000 2.588 27 L CA 2.761 57.440 54.840 -0.269 0.000 1.411 27 L CB -1.580 40.100 42.059 -0.631 0.000 2.990 27 L HN 0.462 nan 8.230 nan 0.000 1.106 28 K N 0.713 121.034 120.400 -0.133 0.000 2.173 28 K HA 0.107 4.427 4.320 0.000 0.000 0.207 28 K C 1.327 177.914 176.600 -0.022 0.000 1.046 28 K CA 1.704 57.949 56.287 -0.070 0.000 0.929 28 K CB -0.519 31.940 32.500 -0.069 0.000 0.720 28 K HN 1.048 nan 8.250 nan 0.000 0.453 29 G N 0.457 109.260 108.800 0.005 0.000 2.234 29 G HA2 -0.324 3.636 3.960 0.000 0.000 0.235 29 G HA3 -0.324 3.636 3.960 0.000 0.000 0.235 29 G C 0.556 175.466 174.900 0.016 0.000 0.997 29 G CA 0.092 45.219 45.100 0.045 0.000 0.623 29 G HN 0.594 nan 8.290 nan 0.000 0.514 30 A N 1.642 124.450 122.820 -0.020 0.000 2.668 30 A HA 0.324 4.644 4.320 0.000 0.000 0.701 30 A C 0.265 177.783 177.584 -0.110 0.000 1.593 30 A CA 1.567 53.568 52.037 -0.060 0.000 2.108 30 A CB -0.761 18.204 19.000 -0.059 0.000 1.344 30 A HN 0.354 nan 8.150 nan 0.000 0.708 31 P HA -0.071 nan 4.420 nan 0.000 0.206 31 P C 0.018 176.990 177.300 -0.547 0.000 1.142 31 P CA 1.561 64.324 63.100 -0.561 0.000 0.946 31 P CB -0.083 31.223 31.700 -0.658 0.000 0.777 32 F N -3.866 116.104 119.950 0.033 0.000 2.675 32 F HA 0.651 5.178 4.527 0.000 0.000 0.324 32 F C 0.389 176.217 175.800 0.046 0.000 1.106 32 F CA -1.027 57.001 58.000 0.046 0.000 0.970 32 F CB 0.678 39.698 39.000 0.033 0.000 1.385 32 F HN -0.396 nan 8.300 nan 0.000 0.489 33 R N 0.551 121.218 120.500 0.279 0.000 2.803 33 R HA 0.618 4.958 4.340 0.000 0.000 0.276 33 R C -1.101 175.315 176.300 0.194 0.000 0.978 33 R CA -0.772 55.427 56.100 0.165 0.000 0.939 33 R CB 1.964 32.316 30.300 0.086 0.000 1.179 33 R HN 0.783 nan 8.270 nan 0.000 0.472 34 R N 1.544 122.154 120.500 0.183 0.000 2.668 34 R HA 0.792 5.132 4.340 0.000 0.000 0.279 34 R C -0.834 175.509 176.300 0.072 0.000 0.976 34 R CA -0.254 55.983 56.100 0.229 0.000 0.978 34 R CB 1.604 32.034 30.300 0.217 0.000 1.133 34 R HN 0.798 nan 8.270 nan 0.000 0.484 35 G N 0.737 109.557 108.800 0.034 0.000 2.428 35 G HA2 0.363 4.323 3.960 0.000 0.000 0.305 35 G HA3 0.363 4.323 3.960 0.000 0.000 0.305 35 G C -2.042 172.835 174.900 -0.040 0.000 1.260 35 G CA -0.350 44.740 45.100 -0.017 0.000 0.853 35 G HN 0.533 nan 8.290 nan 0.000 0.480 36 V N -0.250 119.633 119.914 -0.052 0.000 2.760 36 V HA 0.550 4.670 4.120 0.000 0.000 0.309 36 V C -0.079 175.976 176.094 -0.064 0.000 1.077 36 V CA -0.698 61.559 62.300 -0.070 0.000 0.910 36 V CB 1.393 33.135 31.823 -0.134 0.000 1.008 36 V HN 1.404 nan 8.190 nan 0.000 0.424 37 C N 2.801 122.074 119.300 -0.045 0.000 2.388 37 C HA 0.673 5.133 4.460 0.000 0.000 0.362 37 C C 1.583 176.550 174.990 -0.038 0.000 1.266 37 C CA 0.346 59.345 59.018 -0.032 0.000 2.028 37 C CB 0.165 27.901 27.740 -0.007 0.000 2.440 37 C HN 1.008 nan 8.230 nan 0.000 0.547 38 T N 1.481 116.014 114.554 -0.034 0.000 2.990 38 T HA 0.081 4.431 4.350 0.000 0.000 0.237 38 T C 0.495 175.193 174.700 -0.003 0.000 1.009 38 T CA 0.737 62.823 62.100 -0.024 0.000 1.195 38 T CB -0.178 68.673 68.868 -0.028 0.000 0.885 38 T HN 0.610 nan 8.240 nan 0.000 0.424 39 V N 2.911 122.821 119.914 -0.007 0.000 2.461 39 V HA 0.463 4.583 4.120 0.000 0.000 0.275 39 V C 0.048 176.142 176.094 0.001 0.000 1.047 39 V CA -0.450 61.849 62.300 -0.001 0.000 0.955 39 V CB 1.403 33.224 31.823 -0.004 0.000 0.988 39 V HN 0.364 nan 8.190 nan 0.000 0.471 40 V N 5.821 125.738 119.914 0.006 0.000 2.711 40 V HA 0.260 4.380 4.120 0.000 0.000 0.335 40 V C 0.898 177.002 176.094 0.017 0.000 1.235 40 V CA -0.207 62.103 62.300 0.015 0.000 1.250 40 V CB 0.124 31.951 31.823 0.006 0.000 1.469 40 V HN 0.879 nan 8.190 nan 0.000 0.646 41 R N 0.776 121.279 120.500 0.005 0.000 0.815 41 R HA 0.355 4.695 4.340 0.000 0.000 0.063 41 R C 0.232 176.530 176.300 -0.004 0.000 0.638 41 R CA 1.152 57.253 56.100 0.002 0.000 2.117 41 R CB 0.316 30.615 30.300 -0.001 0.000 0.568 41 R HN 0.425 nan 8.270 nan 0.000 0.775 42 T N -0.536 114.011 114.554 -0.012 0.000 3.385 42 T HA 0.374 4.724 4.350 0.000 0.000 0.417 42 T C -1.895 172.802 174.700 -0.005 0.000 1.688 42 T CA -0.676 61.414 62.100 -0.018 0.000 1.107 42 T CB 0.658 69.523 68.868 -0.006 0.000 1.591 42 T HN 0.201 nan 8.240 nan 0.000 0.468 43 V N 2.880 122.795 119.914 0.002 0.000 3.181 43 V HA 0.850 4.970 4.120 0.000 0.000 0.308 43 V C 0.397 176.511 176.094 0.034 0.000 1.214 43 V CA -0.703 61.609 62.300 0.020 0.000 1.053 43 V CB 2.282 34.122 31.823 0.029 0.000 1.069 43 V HN 1.135 nan 8.190 nan 0.000 0.441 44 T N -0.320 114.254 114.554 0.033 0.000 2.948 44 T HA 0.652 5.002 4.350 0.000 0.000 0.285 44 T C -2.860 171.863 174.700 0.038 0.000 1.019 44 T CA -2.069 60.051 62.100 0.034 0.000 1.013 44 T CB 1.732 70.614 68.868 0.023 0.000 1.117 44 T HN 0.612 nan 8.240 nan 0.000 0.533 45 P HA 0.209 nan 4.420 nan 0.000 0.281 45 P C 0.538 177.850 177.300 0.020 0.000 1.286 45 P CA -0.498 62.619 63.100 0.029 0.000 0.772 45 P CB 1.255 32.969 31.700 0.024 0.000 0.862 46 K N 4.449 124.860 120.400 0.019 0.000 2.537 46 K HA -0.216 4.104 4.320 0.000 0.000 0.225 46 K C 1.374 177.980 176.600 0.010 0.000 0.691 46 K CA 2.409 58.705 56.287 0.014 0.000 0.882 46 K CB -0.101 32.406 32.500 0.011 0.000 0.335 46 K HN 0.442 nan 8.250 nan 0.000 1.014 47 K N 0.170 120.574 120.400 0.007 0.000 2.358 47 K HA 0.171 4.491 4.320 0.000 0.000 0.197 47 K C -1.298 175.305 176.600 0.004 0.000 1.025 47 K CA -0.493 55.797 56.287 0.005 0.000 1.104 47 K CB 0.110 32.612 32.500 0.004 0.000 0.855 47 K HN 0.316 nan 8.250 nan 0.000 0.531 48 P HA 0.033 nan 4.420 nan 0.000 0.208 48 P C -0.213 177.089 177.300 0.004 0.000 1.100 48 P CA 0.344 63.446 63.100 0.003 0.000 0.673 48 P CB 0.111 31.812 31.700 0.002 0.000 0.690 49 N N -1.171 117.533 118.700 0.005 0.000 2.593 49 N HA 0.368 5.108 4.740 0.000 0.000 0.304 49 N C -0.448 175.069 175.510 0.011 0.000 1.296 49 N CA -0.375 52.679 53.050 0.007 0.000 0.950 49 N CB 0.348 38.839 38.487 0.005 0.000 1.127 49 N HN 0.258 nan 8.380 nan 0.000 0.587 50 S N -1.167 114.540 115.700 0.013 0.000 2.571 50 S HA 0.853 5.323 4.470 0.000 0.000 0.284 50 S C -1.216 173.395 174.600 0.018 0.000 1.128 50 S CA 0.175 58.384 58.200 0.015 0.000 0.970 50 S CB 0.485 63.692 63.200 0.012 0.000 1.039 50 S HN 0.871 nan 8.310 nan 0.000 0.485 51 A N 3.152 125.985 122.820 0.022 0.000 2.306 51 A HA 0.350 4.670 4.320 0.000 0.000 0.289 51 A C -2.276 175.325 177.584 0.028 0.000 0.993 51 A CA -0.817 51.234 52.037 0.023 0.000 0.548 51 A CB -0.182 18.833 19.000 0.025 0.000 1.524 51 A HN 0.931 nan 8.150 nan 0.000 0.627 52 L N 1.318 122.557 121.223 0.026 0.000 2.283 52 L HA 0.456 4.796 4.340 0.000 0.000 0.281 52 L C 0.117 177.003 176.870 0.026 0.000 1.033 52 L CA -0.351 54.502 54.840 0.022 0.000 0.848 52 L CB 0.782 42.847 42.059 0.009 0.000 1.226 52 L HN 0.755 nan 8.230 nan 0.000 0.429 53 R N 2.163 122.694 120.500 0.051 0.000 2.457 53 R HA 0.448 4.788 4.340 0.000 0.000 0.284 53 R C -0.649 175.598 176.300 -0.090 0.000 1.024 53 R CA -0.985 55.169 56.100 0.090 0.000 1.025 53 R CB 0.953 31.418 30.300 0.275 0.000 1.063 53 R HN 0.265 nan 8.270 nan 0.000 0.493 54 K N 1.538 121.737 120.400 -0.334 0.000 2.284 54 K HA 0.175 4.495 4.320 0.000 0.000 0.287 54 K C -0.643 175.632 176.600 -0.543 0.000 1.081 54 K CA -0.282 55.747 56.287 -0.429 0.000 0.910 54 K CB 1.071 33.276 32.500 -0.491 0.000 1.088 54 K HN 0.270 nan 8.250 nan 0.000 0.478 55 V N 2.133 121.898 119.914 -0.248 0.000 2.498 55 V HA 0.504 4.624 4.120 0.000 0.000 0.279 55 V C 0.196 176.227 176.094 -0.104 0.000 1.048 55 V CA -0.952 61.257 62.300 -0.151 0.000 0.967 55 V CB 1.120 32.911 31.823 -0.054 0.000 0.988 55 V HN 0.789 nan 8.190 nan 0.000 0.473 56 A N 5.400 128.177 122.820 -0.073 0.000 2.291 56 A HA 0.689 5.009 4.320 0.000 0.000 0.311 56 A C -0.201 177.382 177.584 -0.001 0.000 1.224 56 A CA -0.746 51.276 52.037 -0.025 0.000 0.821 56 A CB 0.619 19.613 19.000 -0.011 0.000 1.172 56 A HN 0.805 nan 8.150 nan 0.000 0.494 57 K N 1.710 122.107 120.400 -0.005 0.000 2.292 57 K HA 0.698 5.018 4.320 0.000 0.000 0.257 57 K C -1.295 175.294 176.600 -0.019 0.000 0.940 57 K CA -0.531 55.750 56.287 -0.010 0.000 0.811 57 K CB 2.304 34.797 32.500 -0.011 0.000 1.120 57 K HN 0.439 nan 8.250 nan 0.000 0.428 58 V N 2.052 121.948 119.914 -0.029 0.000 3.087 58 V HA 0.430 4.550 4.120 0.000 0.000 0.306 58 V C -0.905 175.167 176.094 -0.037 0.000 1.187 58 V CA -1.058 61.223 62.300 -0.032 0.000 0.999 58 V CB 2.391 34.203 31.823 -0.018 0.000 1.049 58 V HN 0.721 nan 8.190 nan 0.000 0.431 59 R N 3.540 124.020 120.500 -0.032 0.000 2.460 59 R HA 0.781 5.121 4.340 0.000 0.000 0.303 59 R C -0.943 175.358 176.300 0.002 0.000 0.968 59 R CA -0.488 55.606 56.100 -0.010 0.000 0.889 59 R CB 1.250 31.537 30.300 -0.021 0.000 1.123 59 R HN 0.686 nan 8.270 nan 0.000 0.455 60 L N 0.680 121.932 121.223 0.048 0.000 2.305 60 L HA 0.594 4.934 4.340 0.000 0.000 0.261 60 L C -0.244 176.637 176.870 0.019 0.000 1.100 60 L CA -0.740 54.119 54.840 0.033 0.000 1.073 60 L CB -0.314 41.778 42.059 0.056 0.000 1.656 60 L HN 0.656 nan 8.230 nan 0.000 0.536 61 T N 0.450 114.996 114.554 -0.014 0.000 2.761 61 T HA 0.334 4.684 4.350 0.000 0.000 0.262 61 T C 0.677 175.327 174.700 -0.084 0.000 0.968 61 T CA 0.464 62.537 62.100 -0.046 0.000 1.235 61 T CB -1.106 67.733 68.868 -0.049 0.000 0.925 61 T HN 1.192 nan 8.240 nan 0.000 0.545 62 S N 0.656 116.331 115.700 -0.041 0.000 3.119 62 S HA 0.050 4.520 4.470 0.000 0.000 0.199 62 S C 1.123 175.756 174.600 0.055 0.000 1.381 62 S CA 0.100 58.279 58.200 -0.035 0.000 0.912 62 S CB -1.909 61.193 63.200 -0.164 0.000 1.070 62 S HN 2.295 nan 8.310 nan 0.000 0.773 63 G N 0.668 109.503 108.800 0.059 0.000 2.338 63 G HA2 -0.283 3.677 3.960 0.000 0.000 0.296 63 G HA3 -0.283 3.677 3.960 0.000 0.000 0.296 63 G C -0.318 174.671 174.900 0.148 0.000 1.040 63 G CA 0.592 45.734 45.100 0.069 0.000 1.004 63 G HN 1.202 nan 8.290 nan 0.000 0.509 64 Y N 0.241 120.516 120.300 -0.041 0.000 2.360 64 Y HA 0.575 5.125 4.550 0.000 0.000 0.337 64 Y C 0.165 176.028 175.900 -0.061 0.000 1.039 64 Y CA -1.571 56.499 58.100 -0.049 0.000 1.109 64 Y CB 1.755 40.178 38.460 -0.062 0.000 1.201 64 Y HN 0.384 nan 8.280 nan 0.000 0.458 65 E N 3.274 123.385 120.200 -0.148 0.000 2.287 65 E HA 0.667 5.017 4.350 0.000 0.000 0.274 65 E C -1.418 175.078 176.600 -0.172 0.000 0.896 65 E CA -0.563 55.767 56.400 -0.117 0.000 0.788 65 E CB 1.924 31.583 29.700 -0.069 0.000 1.244 65 E HN 0.297 nan 8.360 nan 0.000 0.408 66 V N -0.085 119.741 119.914 -0.147 0.000 3.096 66 V HA 0.665 4.785 4.120 0.000 0.000 0.310 66 V C -0.604 175.469 176.094 -0.035 0.000 1.438 66 V CA -1.228 61.009 62.300 -0.105 0.000 1.042 66 V CB 2.103 33.839 31.823 -0.146 0.000 1.069 66 V HN 0.739 nan 8.190 nan 0.000 0.470 67 T N -0.144 114.433 114.554 0.038 0.000 2.823 67 T HA 0.896 5.246 4.350 0.000 0.000 0.279 67 T C -0.410 174.379 174.700 0.148 0.000 0.998 67 T CA -0.274 61.867 62.100 0.069 0.000 0.994 67 T CB 1.602 70.513 68.868 0.071 0.000 0.960 67 T HN 1.426 nan 8.240 nan 0.000 0.448 68 A N 2.189 125.090 122.820 0.135 0.000 2.486 68 A HA 0.648 4.968 4.320 0.000 0.000 0.300 68 A C -1.307 176.399 177.584 0.203 0.000 1.048 68 A CA -0.953 51.212 52.037 0.214 0.000 0.696 68 A CB 1.106 20.214 19.000 0.180 0.000 1.278 68 A HN 0.858 nan 8.150 nan 0.000 0.405 69 Y N 1.800 122.209 120.300 0.181 0.000 2.411 69 Y HA 0.467 5.017 4.550 0.000 0.000 0.333 69 Y C 0.171 176.100 175.900 0.048 0.000 1.186 69 Y CA 0.178 58.341 58.100 0.105 0.000 1.381 69 Y CB 0.543 39.066 38.460 0.106 0.000 1.273 69 Y HN 0.520 nan 8.280 nan 0.000 0.546 70 I N 8.402 128.685 120.570 -0.477 0.000 2.307 70 I HA 0.317 4.487 4.170 0.000 0.000 0.287 70 I C -2.420 173.570 176.117 -0.213 0.000 1.054 70 I CA -2.038 59.109 61.300 -0.255 0.000 1.218 70 I CB 0.481 38.323 38.000 -0.263 0.000 1.398 70 I HN 0.394 nan 8.210 nan 0.000 0.475 71 P HA 0.363 nan 4.420 nan 0.000 0.281 71 P C 0.042 177.233 177.300 -0.183 0.000 1.249 71 P CA -0.032 63.085 63.100 0.028 0.000 0.810 71 P CB 1.693 33.260 31.700 -0.223 0.000 1.008 72 G N 2.126 110.799 108.800 -0.212 0.000 3.439 72 G HA2 -0.122 3.838 3.960 0.000 0.000 0.686 72 G HA3 -0.122 3.838 3.960 0.000 0.000 0.686 72 G C 0.462 175.302 174.900 -0.100 0.000 1.075 72 G CA -0.343 44.637 45.100 -0.201 0.000 0.926 72 G HN 0.389 nan 8.290 nan 0.000 0.485 73 E N 0.300 120.480 120.200 -0.035 0.000 2.675 73 E HA -0.261 4.089 4.350 0.000 0.000 0.244 73 E C 2.000 178.570 176.600 -0.049 0.000 0.956 73 E CA 2.695 59.084 56.400 -0.018 0.000 1.237 73 E CB -1.055 28.659 29.700 0.023 0.000 1.217 73 E HN 1.620 nan 8.360 nan 0.000 0.503 74 G N -1.216 107.582 108.800 -0.004 0.000 2.613 74 G HA2 0.614 4.574 3.960 0.000 0.000 0.303 74 G HA3 0.614 4.574 3.960 0.000 0.000 0.303 74 G C -0.078 174.900 174.900 0.130 0.000 1.312 74 G CA 0.312 45.442 45.100 0.049 0.000 1.036 74 G HN 0.681 nan 8.290 nan 0.000 0.513 75 H N -2.827 116.231 119.070 -0.020 0.000 4.173 75 H HA 0.369 4.925 4.556 0.000 0.000 0.385 75 H C -0.201 175.117 175.328 -0.017 0.000 1.335 75 H CA -0.161 55.873 56.048 -0.024 0.000 1.043 75 H CB 0.159 29.897 29.762 -0.040 0.000 1.321 75 H HN 0.618 nan 8.280 nan 0.000 0.838 76 N N 0.145 118.556 118.700 -0.482 0.000 3.712 76 N HA 0.182 4.922 4.740 0.000 0.000 0.340 76 N C -1.346 173.816 175.510 -0.580 0.000 1.161 76 N CA -0.043 52.742 53.050 -0.440 0.000 0.639 76 N CB 1.783 40.175 38.487 -0.159 0.000 3.552 76 N HN 0.692 nan 8.380 nan 0.000 0.452 77 L N 0.485 121.563 121.223 -0.242 0.000 1.989 77 L HA -0.139 4.201 4.340 0.000 0.000 0.641 77 L C -1.347 175.465 176.870 -0.097 0.000 1.008 77 L CA -0.047 54.712 54.840 -0.135 0.000 1.343 77 L CB -1.280 40.723 42.059 -0.093 0.000 2.115 77 L HN 0.580 nan 8.230 nan 0.000 1.011 78 Q N 0.880 120.657 119.800 -0.039 0.000 2.252 78 Q HA 0.412 4.752 4.340 0.000 0.000 0.256 78 Q C 1.055 177.091 176.000 0.060 0.000 1.020 78 Q CA -0.490 55.312 55.803 -0.003 0.000 0.913 78 Q CB 0.829 29.563 28.738 -0.006 0.000 1.286 78 Q HN 0.412 nan 8.270 nan 0.000 0.480 79 E N -0.136 120.130 120.200 0.110 0.000 2.197 79 E HA -0.280 4.070 4.350 0.000 0.000 0.205 79 E C 0.415 177.155 176.600 0.233 0.000 1.029 79 E CA 1.722 58.245 56.400 0.205 0.000 0.828 79 E CB -0.040 29.875 29.700 0.359 0.000 0.737 79 E HN 0.435 nan 8.360 nan 0.000 0.464 80 H N -1.268 117.786 119.070 -0.027 0.000 2.672 80 H HA 0.251 4.807 4.556 0.000 0.000 0.277 80 H C -0.216 175.095 175.328 -0.028 0.000 1.074 80 H CA -0.324 55.708 56.048 -0.027 0.000 1.173 80 H CB 0.621 30.367 29.762 -0.027 0.000 1.558 80 H HN -0.145 nan 8.280 nan 0.000 0.539 81 S N 1.322 117.064 115.700 0.070 0.000 2.515 81 S HA 0.140 4.610 4.470 0.000 0.000 0.285 81 S C 0.457 175.065 174.600 0.014 0.000 1.265 81 S CA -0.227 57.992 58.200 0.032 0.000 1.079 81 S CB 0.599 63.806 63.200 0.012 0.000 0.877 81 S HN 0.036 nan 8.310 nan 0.000 0.493 82 V N 4.670 124.588 119.914 0.006 0.000 2.837 82 V HA 0.784 4.904 4.120 0.000 0.000 0.310 82 V C 0.511 176.642 176.094 0.060 0.000 1.059 82 V CA -0.144 62.142 62.300 -0.023 0.000 1.004 82 V CB 1.688 33.443 31.823 -0.114 0.000 1.045 82 V HN 0.700 nan 8.190 nan 0.000 0.465 83 V N 2.972 122.969 119.914 0.137 0.000 3.280 83 V HA 0.578 4.698 4.120 0.000 0.000 0.307 83 V C -2.089 174.229 176.094 0.372 0.000 1.779 83 V CA -0.225 62.256 62.300 0.302 0.000 0.962 83 V CB 1.902 33.808 31.823 0.139 0.000 1.014 83 V HN 0.793 nan 8.190 nan 0.000 0.486 84 L N 0.824 122.172 121.223 0.209 0.000 2.415 84 L HA 0.795 5.135 4.340 0.000 0.000 0.256 84 L C -1.583 175.321 176.870 0.056 0.000 1.010 84 L CA -0.648 54.283 54.840 0.151 0.000 0.826 84 L CB 1.924 44.043 42.059 0.100 0.000 1.405 84 L HN 0.751 nan 8.230 nan 0.000 0.410 85 I N 2.083 122.704 120.570 0.085 0.000 2.336 85 I HA 0.408 4.578 4.170 0.000 0.000 0.292 85 I C 0.677 176.861 176.117 0.113 0.000 0.991 85 I CA -0.077 61.281 61.300 0.098 0.000 1.227 85 I CB 1.232 39.289 38.000 0.095 0.000 1.366 85 I HN 0.728 nan 8.210 nan 0.000 0.466 86 R N 6.128 126.671 120.500 0.071 0.000 2.393 86 R HA 0.460 4.800 4.340 0.000 0.000 0.244 86 R C 0.541 176.965 176.300 0.206 0.000 0.920 86 R CA 0.248 56.383 56.100 0.059 0.000 1.076 86 R CB -0.266 29.970 30.300 -0.108 0.000 1.119 86 R HN 0.804 nan 8.270 nan 0.000 0.524 87 G N 0.029 108.947 108.800 0.196 0.000 3.396 87 G HA2 0.037 3.997 3.960 0.000 0.000 0.570 87 G HA3 0.037 3.997 3.960 0.000 0.000 0.570 87 G C -0.040 174.705 174.900 -0.257 0.000 0.746 87 G CA -0.062 45.128 45.100 0.151 0.000 1.148 87 G HN 0.716 nan 8.290 nan 0.000 0.549 88 G N 2.788 111.205 108.800 -0.639 0.000 2.078 88 G HA2 0.566 4.526 3.960 0.000 0.000 0.297 88 G HA3 0.566 4.526 3.960 0.000 0.000 0.297 88 G C -0.071 174.525 174.900 -0.506 0.000 1.370 88 G CA -0.760 43.775 45.100 -0.942 0.000 1.222 88 G HN 0.775 nan 8.290 nan 0.000 0.586 89 R N 0.582 120.928 120.500 -0.256 0.000 2.698 89 R HA 0.274 4.614 4.340 0.000 0.000 0.266 89 R C 0.008 176.289 176.300 -0.031 0.000 1.026 89 R CA 0.037 56.057 56.100 -0.134 0.000 1.102 89 R CB 1.202 31.427 30.300 -0.126 0.000 0.978 89 R HN 0.285 nan 8.270 nan 0.000 0.436 90 V N 2.223 122.141 119.914 0.007 0.000 2.864 90 V HA 0.047 4.167 4.120 0.000 0.000 0.378 90 V C 0.090 176.178 176.094 -0.010 0.000 1.346 90 V CA -0.702 61.603 62.300 0.009 0.000 1.328 90 V CB 0.136 31.964 31.823 0.008 0.000 1.361 90 V HN 0.741 nan 8.190 nan 0.000 0.641 91 K N 2.462 122.856 120.400 -0.011 0.000 2.526 91 K HA -0.222 4.098 4.320 0.000 0.000 0.267 91 K C 0.851 177.446 176.600 -0.009 0.000 1.009 91 K CA 1.993 58.275 56.287 -0.008 0.000 1.120 91 K CB 0.144 32.636 32.500 -0.013 0.000 0.797 91 K HN 0.622 nan 8.250 nan 0.000 0.476 92 D N 2.125 122.526 120.400 0.001 0.000 3.855 92 D HA -0.154 4.486 4.640 0.000 0.000 0.135 92 D C -0.722 175.592 176.300 0.022 0.000 0.531 92 D CA 0.977 54.980 54.000 0.004 0.000 0.700 92 D CB -0.929 39.865 40.800 -0.010 0.000 1.544 92 D HN 0.493 nan 8.370 nan 0.000 0.358 93 L N -0.475 120.768 121.223 0.033 0.000 2.489 93 L HA 0.662 5.002 4.340 0.000 0.000 0.257 93 L C -2.919 173.982 176.870 0.052 0.000 1.215 93 L CA -1.777 53.098 54.840 0.058 0.000 0.915 93 L CB 1.512 43.636 42.059 0.108 0.000 1.146 93 L HN -0.342 nan 8.230 nan 0.000 0.494 94 P HA 0.238 nan 4.420 nan 0.000 0.265 94 P C 1.092 178.412 177.300 0.033 0.000 1.193 94 P CA 1.259 64.373 63.100 0.024 0.000 0.765 94 P CB 1.268 32.977 31.700 0.015 0.000 0.823 95 G N 1.664 110.481 108.800 0.029 0.000 2.284 95 G HA2 -0.243 3.717 3.960 0.000 0.000 0.216 95 G HA3 -0.243 3.717 3.960 0.000 0.000 0.216 95 G C 0.385 175.328 174.900 0.073 0.000 1.009 95 G CA -0.137 44.988 45.100 0.042 0.000 0.625 95 G HN 0.461 nan 8.290 nan 0.000 0.501 96 V N 2.880 122.846 119.914 0.086 0.000 2.506 96 V HA 0.139 4.259 4.120 0.000 0.000 0.313 96 V C 2.014 178.162 176.094 0.089 0.000 1.716 96 V CA 1.321 63.704 62.300 0.137 0.000 1.690 96 V CB -0.347 31.586 31.823 0.183 0.000 1.389 96 V HN 0.486 nan 8.190 nan 0.000 0.483 97 R N 0.595 121.131 120.500 0.061 0.000 2.328 97 R HA -0.036 4.304 4.340 0.000 0.000 0.207 97 R C -0.318 175.691 176.300 -0.484 0.000 1.056 97 R CA 0.942 56.915 56.100 -0.212 0.000 1.016 97 R CB 0.166 30.275 30.300 -0.319 0.000 0.872 97 R HN 0.589 nan 8.270 nan 0.000 0.471 98 Y N -2.159 118.107 120.300 -0.057 0.000 2.725 98 Y HA 0.310 4.860 4.550 0.000 0.000 0.333 98 Y C -0.696 175.166 175.900 -0.064 0.000 1.242 98 Y CA -1.599 56.423 58.100 -0.130 0.000 1.059 98 Y CB 1.007 39.456 38.460 -0.018 0.000 1.306 98 Y HN 0.069 nan 8.280 nan 0.000 0.454 99 H N -0.782 118.438 119.070 0.249 0.000 3.016 99 H HA 0.710 5.266 4.556 0.000 0.000 0.362 99 H C -0.619 174.764 175.328 0.090 0.000 1.233 99 H CA -1.307 54.840 56.048 0.166 0.000 1.124 99 H CB 0.536 30.404 29.762 0.177 0.000 1.850 99 H HN 0.482 nan 8.280 nan 0.000 0.549 100 I N 0.489 121.189 120.570 0.216 0.000 3.473 100 I HA 0.347 4.517 4.170 0.000 0.000 0.251 100 I C 0.259 176.392 176.117 0.026 0.000 1.240 100 I CA -1.021 60.334 61.300 0.090 0.000 1.030 100 I CB -0.220 37.807 38.000 0.045 0.000 1.541 100 I HN 0.550 nan 8.210 nan 0.000 0.805 101 V N -0.302 119.584 119.914 -0.046 0.000 2.612 101 V HA 0.505 4.625 4.120 0.000 0.000 0.301 101 V C 0.295 176.332 176.094 -0.095 0.000 1.059 101 V CA -1.150 61.081 62.300 -0.116 0.000 0.886 101 V CB 1.379 33.066 31.823 -0.227 0.000 1.007 101 V HN 0.681 nan 8.190 nan 0.000 0.426 102 R N 2.582 123.027 120.500 -0.092 0.000 3.325 102 R HA 0.140 4.480 4.340 0.000 0.000 0.269 102 R C 1.682 177.950 176.300 -0.054 0.000 1.073 102 R CA 0.451 56.515 56.100 -0.060 0.000 1.142 102 R CB -0.328 29.934 30.300 -0.064 0.000 1.050 102 R HN 1.567 nan 8.270 nan 0.000 0.513 103 G N -0.186 108.597 108.800 -0.028 0.000 2.464 103 G HA2 -0.275 3.685 3.960 0.000 0.000 0.333 103 G HA3 -0.275 3.685 3.960 0.000 0.000 0.333 103 G C 0.123 174.995 174.900 -0.047 0.000 0.903 103 G CA 0.778 45.863 45.100 -0.024 0.000 0.795 103 G HN 0.246 nan 8.290 nan 0.000 0.510 104 V N 0.143 120.020 119.914 -0.063 0.000 2.364 104 V HA 0.440 4.560 4.120 0.000 0.000 0.272 104 V C 1.218 177.322 176.094 0.016 0.000 1.036 104 V CA 0.105 62.320 62.300 -0.140 0.000 0.880 104 V CB -0.143 31.571 31.823 -0.182 0.000 0.991 104 V HN 0.580 nan 8.190 nan 0.000 0.460 105 Y N 1.906 122.208 120.300 0.003 0.000 2.723 105 Y HA -0.473 4.077 4.550 0.000 0.000 0.479 105 Y C 1.695 177.597 175.900 0.004 0.000 1.072 105 Y CA 1.941 60.046 58.100 0.007 0.000 2.972 105 Y CB -0.986 37.479 38.460 0.008 0.000 1.054 105 Y HN 0.580 nan 8.280 nan 0.000 0.595 106 D N 0.126 120.653 120.400 0.213 0.000 2.648 106 D HA 0.265 4.905 4.640 0.000 0.000 0.261 106 D C 0.753 177.090 176.300 0.062 0.000 1.261 106 D CA 0.776 54.837 54.000 0.102 0.000 1.011 106 D CB -0.729 40.116 40.800 0.076 0.000 1.092 106 D HN 0.375 nan 8.370 nan 0.000 0.417 107 A N 1.392 124.245 122.820 0.055 0.000 2.524 107 A HA 0.409 4.729 4.320 0.000 0.000 0.271 107 A C 0.821 178.419 177.584 0.024 0.000 1.097 107 A CA 0.410 52.467 52.037 0.033 0.000 0.791 107 A CB -0.536 18.486 19.000 0.038 0.000 1.028 107 A HN 0.279 nan 8.150 nan 0.000 0.518 108 A N 3.261 126.094 122.820 0.020 0.000 2.404 108 A HA 0.640 4.960 4.320 0.000 0.000 0.258 108 A C 1.049 178.639 177.584 0.010 0.000 1.644 108 A CA 0.465 52.510 52.037 0.014 0.000 0.847 108 A CB -0.544 18.465 19.000 0.016 0.000 1.473 108 A HN 1.653 nan 8.150 nan 0.000 0.602 109 G N -2.853 105.954 108.800 0.012 0.000 2.932 109 G HA2 0.529 4.489 3.960 0.000 0.000 0.283 109 G HA3 0.529 4.489 3.960 0.000 0.000 0.283 109 G C -0.397 174.517 174.900 0.023 0.000 1.336 109 G CA 0.043 45.149 45.100 0.011 0.000 1.056 109 G HN 1.426 nan 8.290 nan 0.000 0.522 110 V N -0.472 119.459 119.914 0.028 0.000 2.409 110 V HA 0.239 4.359 4.120 0.000 0.000 0.270 110 V C 0.132 176.251 176.094 0.042 0.000 1.019 110 V CA -0.688 61.636 62.300 0.040 0.000 1.066 110 V CB -0.819 31.043 31.823 0.065 0.000 1.021 110 V HN 0.493 nan 8.190 nan 0.000 0.476 111 K N 4.485 124.905 120.400 0.035 0.000 2.349 111 K HA 0.386 4.706 4.320 0.000 0.000 0.288 111 K C -0.068 176.549 176.600 0.029 0.000 1.058 111 K CA -0.122 56.182 56.287 0.029 0.000 0.953 111 K CB 0.563 33.078 32.500 0.025 0.000 0.997 111 K HN 0.827 nan 8.250 nan 0.000 0.477 112 D N 0.194 120.610 120.400 0.026 0.000 2.207 112 D HA -0.130 4.510 4.640 0.000 0.000 0.166 112 D C -0.034 176.281 176.300 0.025 0.000 0.889 112 D CA 0.465 54.479 54.000 0.023 0.000 0.961 112 D CB -0.313 40.501 40.800 0.022 0.000 1.114 112 D HN 0.420 nan 8.370 nan 0.000 0.529 113 R N 0.877 121.398 120.500 0.035 0.000 2.924 113 R HA 0.164 4.504 4.340 0.000 0.000 0.272 113 R C 1.275 177.587 176.300 0.020 0.000 1.012 113 R CA 0.788 56.909 56.100 0.036 0.000 1.171 113 R CB 0.376 30.714 30.300 0.063 0.000 1.086 113 R HN 0.269 nan 8.270 nan 0.000 0.489 114 K N -0.213 120.193 120.400 0.009 0.000 2.604 114 K HA 0.163 4.483 4.320 0.000 0.000 0.201 114 K C -0.306 176.284 176.600 -0.016 0.000 1.733 114 K CA 0.085 56.371 56.287 -0.001 0.000 1.115 114 K CB 0.673 33.171 32.500 -0.003 0.000 1.532 114 K HN 0.268 nan 8.250 nan 0.000 0.595 115 K N 1.550 121.930 120.400 -0.033 0.000 2.123 115 K HA 0.371 4.691 4.320 0.000 0.000 0.259 115 K C -0.580 175.963 176.600 -0.095 0.000 0.960 115 K CA -0.584 55.666 56.287 -0.062 0.000 0.872 115 K CB 1.745 34.198 32.500 -0.077 0.000 1.079 115 K HN -0.106 nan 8.250 nan 0.000 0.440 116 S N 1.728 117.374 115.700 -0.090 0.000 3.995 116 S HA -0.190 4.280 4.470 0.000 0.000 0.195 116 S C 0.361 174.907 174.600 -0.089 0.000 0.580 116 S CA 0.581 58.722 58.200 -0.097 0.000 1.355 116 S CB -0.644 62.472 63.200 -0.140 0.000 1.717 116 S HN 0.548 nan 8.310 nan 0.000 0.343 117 R N 0.915 121.406 120.500 -0.016 0.000 2.546 117 R HA 0.166 4.506 4.340 0.000 0.000 0.320 117 R C 2.032 178.367 176.300 0.058 0.000 1.021 117 R CA 0.377 56.504 56.100 0.045 0.000 1.088 117 R CB 0.268 30.595 30.300 0.045 0.000 1.278 117 R HN 0.537 nan 8.270 nan 0.000 0.557 118 S N 1.303 117.027 115.700 0.039 0.000 2.348 118 S HA -0.101 4.369 4.470 0.000 0.000 0.221 118 S C 1.035 175.674 174.600 0.065 0.000 1.033 118 S CA 1.194 59.418 58.200 0.039 0.000 1.010 118 S CB 0.217 63.435 63.200 0.030 0.000 0.891 118 S HN 0.212 nan 8.310 nan 0.000 0.442 119 K N -0.889 119.574 120.400 0.105 0.000 2.118 119 K HA 0.231 4.551 4.320 0.000 0.000 0.264 119 K C -0.985 175.849 176.600 0.390 0.000 1.000 119 K CA -0.373 56.034 56.287 0.200 0.000 0.929 119 K CB 0.314 32.955 32.500 0.236 0.000 1.021 119 K HN 0.369 nan 8.250 nan 0.000 0.463 120 Y N -0.592 119.684 120.300 -0.039 0.000 4.629 120 Y HA -0.136 4.414 4.550 0.000 0.000 0.247 120 Y C 0.360 176.244 175.900 -0.027 0.000 1.106 120 Y CA 0.699 58.779 58.100 -0.032 0.000 2.131 120 Y CB -2.261 36.184 38.460 -0.025 0.000 1.614 120 Y HN 0.964 nan 8.280 nan 0.000 0.714 121 G N 1.848 110.670 108.800 0.036 0.000 2.836 121 G HA2 0.091 4.051 3.960 0.000 0.000 0.341 121 G HA3 0.091 4.051 3.960 0.000 0.000 0.341 121 G C 0.191 175.106 174.900 0.025 0.000 0.161 121 G CA 1.506 46.610 45.100 0.007 0.000 1.230 121 G HN 0.639 nan 8.290 nan 0.000 0.445 122 T N 3.086 117.661 114.554 0.034 0.000 3.003 122 T HA 0.301 4.651 4.350 0.000 0.000 0.354 122 T C 0.003 174.719 174.700 0.026 0.000 1.651 122 T CA -1.075 61.045 62.100 0.033 0.000 1.103 122 T CB 1.693 70.591 68.868 0.051 0.000 1.450 122 T HN 0.514 nan 8.240 nan 0.000 0.484 123 K N 1.270 121.682 120.400 0.019 0.000 2.386 123 K HA 0.462 4.782 4.320 0.000 0.000 0.249 123 K C 0.136 176.746 176.600 0.015 0.000 1.055 123 K CA -0.525 55.771 56.287 0.015 0.000 0.930 123 K CB 0.617 33.125 32.500 0.012 0.000 1.230 123 K HN 0.393 nan 8.250 nan 0.000 0.507 124 K N 1.969 122.376 120.400 0.012 0.000 2.156 124 K HA 0.313 4.633 4.320 0.000 0.000 0.250 124 K C -2.188 174.417 176.600 0.009 0.000 0.955 124 K CA -1.728 54.565 56.287 0.010 0.000 0.855 124 K CB 1.138 33.642 32.500 0.007 0.000 1.101 124 K HN 0.431 nan 8.250 nan 0.000 0.434 125 P HA 0.116 nan 4.420 nan 0.000 0.281 125 P C -0.782 176.521 177.300 0.005 0.000 1.286 125 P CA -0.457 62.647 63.100 0.006 0.000 0.772 125 P CB 0.742 32.445 31.700 0.006 0.000 0.862 126 K N 2.019 122.422 120.400 0.005 0.000 2.743 126 K HA -0.026 4.294 4.320 0.000 0.000 0.219 126 K C 0.244 176.846 176.600 0.004 0.000 1.003 126 K CA -0.195 56.095 56.287 0.005 0.000 1.156 126 K CB -1.305 31.198 32.500 0.005 0.000 0.932 126 K HN 0.468 nan 8.250 nan 0.000 0.490 127 E N -0.568 119.634 120.200 0.004 0.000 0.901 127 E HA -0.181 4.169 4.350 0.000 0.000 0.198 127 E C -0.266 176.336 176.600 0.003 0.000 0.657 127 E CA 0.972 57.374 56.400 0.003 0.000 0.510 127 E CB -1.654 28.047 29.700 0.002 0.000 1.022 127 E HN 0.478 nan 8.360 nan 0.000 0.245 128 A N 0.000 122.822 122.820 0.003 0.000 2.254 128 A HA 0.000 4.320 4.320 0.000 0.000 0.244 128 A CA 0.000 52.039 52.037 0.003 0.000 0.836 128 A CB 0.000 19.002 19.000 0.003 0.000 0.831 128 A HN 0.000 nan 8.150 nan 0.000 0.486