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 2qgd_1_B DATA FIRST_RESID 11 DATA SEQUENCE PLMVKVLDAV RGSPAINVAV HVFRKAADDT WEPFASGKTS ESGELHGLTT DATA SEQUENCE EEEFVEGIYK VEIDTKSYWK ALGISPFHEH AEVVFTANDS GPRRYTIAAL DATA SEQUENCE LSPYSYSTTA VVTN 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 11 P HA 0.000 nan 4.420 nan 0.000 0.216 11 P C 0.000 177.238 177.300 -0.104 0.000 1.155 11 P CA 0.000 63.103 63.100 0.005 0.000 0.800 11 P CB 0.000 31.762 31.700 0.104 0.000 0.726 12 L N 1.420 122.483 121.223 -0.266 0.000 2.439 12 L HA 0.773 5.102 4.340 -0.017 0.000 0.270 12 L C -1.078 175.673 176.870 -0.199 0.000 0.972 12 L CA -0.397 54.258 54.840 -0.308 0.000 0.836 12 L CB 2.200 43.881 42.059 -0.629 0.000 1.255 12 L HN 0.032 nan 8.230 nan 0.000 0.404 13 M N 5.211 124.711 119.600 -0.166 0.000 2.464 13 M HA 0.628 5.098 4.480 -0.017 0.000 0.308 13 M C -1.863 174.318 176.300 -0.198 0.000 1.127 13 M CA -0.639 54.521 55.300 -0.233 0.000 0.913 13 M CB 2.213 34.660 32.600 -0.256 0.000 1.689 13 M HN 0.397 nan 8.290 nan 0.000 0.445 14 V N 4.118 123.903 119.914 -0.216 0.000 2.495 14 V HA 0.544 4.654 4.120 -0.017 0.000 0.298 14 V C -0.673 175.318 176.094 -0.171 0.000 1.031 14 V CA -0.777 61.428 62.300 -0.159 0.000 0.871 14 V CB 2.103 33.850 31.823 -0.126 0.000 0.988 14 V HN 0.835 nan 8.190 nan 0.000 0.432 15 K N 3.263 123.583 120.400 -0.133 0.000 2.397 15 K HA 0.823 5.132 4.320 -0.017 0.000 0.253 15 K C -1.799 174.737 176.600 -0.106 0.000 0.932 15 K CA -0.473 55.744 56.287 -0.118 0.000 0.795 15 K CB 2.155 34.599 32.500 -0.094 0.000 1.159 15 K HN 0.480 nan 8.250 nan 0.000 0.424 16 V N 5.426 125.267 119.914 -0.122 0.000 2.638 16 V HA 0.504 4.613 4.120 -0.017 0.000 0.306 16 V C -0.748 175.257 176.094 -0.148 0.000 1.052 16 V CA -0.880 61.329 62.300 -0.151 0.000 0.885 16 V CB 1.497 33.184 31.823 -0.227 0.000 0.999 16 V HN 0.689 nan 8.190 nan 0.000 0.424 17 L N 3.005 124.161 121.223 -0.112 0.000 2.341 17 L HA 0.687 5.016 4.340 -0.017 0.000 0.267 17 L C -0.972 175.871 176.870 -0.045 0.000 1.009 17 L CA -0.591 54.210 54.840 -0.065 0.000 0.819 17 L CB 2.387 44.439 42.059 -0.011 0.000 1.323 17 L HN 0.573 nan 8.230 nan 0.000 0.425 18 D N 1.013 121.419 120.400 0.010 0.000 2.381 18 D HA 0.415 5.044 4.640 -0.017 0.000 0.235 18 D C 0.266 176.679 176.300 0.188 0.000 1.068 18 D CA -0.375 53.699 54.000 0.123 0.000 0.832 18 D CB 2.293 43.175 40.800 0.138 0.000 1.101 18 D HN 0.601 nan 8.370 nan 0.000 0.515 19 A N 3.252 126.225 122.820 0.256 0.000 2.169 19 A HA 0.079 4.389 4.320 -0.017 0.000 0.212 19 A C 1.798 179.501 177.584 0.199 0.000 1.153 19 A CA 0.362 52.517 52.037 0.197 0.000 0.756 19 A CB 0.176 19.285 19.000 0.182 0.000 0.813 19 A HN 0.471 nan 8.150 nan 0.000 0.471 20 V N -0.334 119.754 119.914 0.290 0.000 2.500 20 V HA -0.073 4.036 4.120 -0.017 0.000 0.243 20 V C 2.320 178.526 176.094 0.186 0.000 1.039 20 V CA 1.601 64.043 62.300 0.238 0.000 1.053 20 V CB -0.529 31.489 31.823 0.325 0.000 0.695 20 V HN 0.507 nan 8.190 nan 0.000 0.463 21 R N 0.106 120.729 120.500 0.205 0.000 2.290 21 R HA 0.278 4.608 4.340 -0.017 0.000 0.197 21 R C 1.320 177.684 176.300 0.106 0.000 0.913 21 R CA 0.639 56.824 56.100 0.141 0.000 1.040 21 R CB 0.327 30.711 30.300 0.141 0.000 0.992 21 R HN 0.531 nan 8.270 nan 0.000 0.500 22 G N 2.276 111.141 108.800 0.109 0.000 2.324 22 G HA2 -0.274 3.676 3.960 -0.017 0.000 0.292 22 G HA3 -0.274 3.676 3.960 -0.017 0.000 0.292 22 G C -0.179 174.758 174.900 0.063 0.000 1.079 22 G CA 0.543 45.689 45.100 0.077 0.000 1.026 22 G HN 0.447 nan 8.290 nan 0.000 0.506 23 S N -1.585 114.155 115.700 0.066 0.000 2.596 23 S HA 0.871 5.330 4.470 -0.017 0.000 0.270 23 S C -3.122 171.496 174.600 0.029 0.000 1.155 23 S CA -1.397 56.832 58.200 0.049 0.000 0.827 23 S CB 2.795 66.031 63.200 0.060 0.000 1.130 23 S HN 0.123 nan 8.310 nan 0.000 0.467 24 P HA 0.359 nan 4.420 nan 0.000 0.269 24 P C -0.983 176.295 177.300 -0.038 0.000 1.215 24 P CA -0.132 62.955 63.100 -0.021 0.000 0.780 24 P CB 0.240 31.932 31.700 -0.014 0.000 0.898 25 A N 3.803 126.536 122.820 -0.144 0.000 2.316 25 A HA 0.428 4.738 4.320 -0.017 0.000 0.311 25 A C 0.048 177.523 177.584 -0.181 0.000 1.339 25 A CA -0.493 51.355 52.037 -0.315 0.000 0.960 25 A CB -0.784 17.740 19.000 -0.794 0.000 1.152 25 A HN 0.444 nan 8.150 nan 0.000 0.547 26 I N 2.107 122.682 120.570 0.008 0.000 2.428 26 I HA 0.218 4.378 4.170 -0.017 0.000 0.296 26 I C 0.270 176.417 176.117 0.049 0.000 0.985 26 I CA -0.547 60.764 61.300 0.019 0.000 1.260 26 I CB 0.851 38.873 38.000 0.036 0.000 1.389 26 I HN 0.723 nan 8.210 nan 0.000 0.484 27 N N 2.380 121.083 118.700 0.005 0.000 2.747 27 N HA -0.132 4.597 4.740 -0.017 0.000 0.249 27 N C -0.781 174.739 175.510 0.016 0.000 1.107 27 N CA 0.343 53.399 53.050 0.010 0.000 0.707 27 N CB -1.043 37.459 38.487 0.025 0.000 1.054 27 N HN 0.266 nan 8.380 nan 0.000 0.555 28 V N 0.643 120.537 119.914 -0.034 0.000 2.461 28 V HA 0.543 4.652 4.120 -0.017 0.000 0.275 28 V C 1.057 177.117 176.094 -0.056 0.000 1.047 28 V CA -0.680 61.584 62.300 -0.060 0.000 0.955 28 V CB 1.518 33.218 31.823 -0.204 0.000 0.988 28 V HN 0.363 nan 8.190 nan 0.000 0.471 29 A N 5.395 128.205 122.820 -0.017 0.000 2.401 29 A HA 0.628 4.937 4.320 -0.017 0.000 0.259 29 A C -0.376 177.197 177.584 -0.018 0.000 1.103 29 A CA -0.192 51.834 52.037 -0.019 0.000 0.789 29 A CB 0.435 19.480 19.000 0.074 0.000 1.035 29 A HN 0.716 nan 8.150 nan 0.000 0.491 30 V N 4.589 124.436 119.914 -0.112 0.000 2.577 30 V HA 0.380 4.489 4.120 -0.017 0.000 0.303 30 V C -0.581 175.368 176.094 -0.242 0.000 1.042 30 V CA -0.576 61.666 62.300 -0.096 0.000 0.872 30 V CB 1.620 33.374 31.823 -0.114 0.000 0.998 30 V HN 0.963 nan 8.190 nan 0.000 0.423 31 H N 2.909 121.916 119.070 -0.106 0.000 2.529 31 H HA 0.643 5.189 4.556 -0.018 0.000 0.348 31 H C -1.129 174.015 175.328 -0.307 0.000 1.079 31 H CA -0.516 55.387 56.048 -0.242 0.000 1.198 31 H CB 2.592 32.214 29.762 -0.234 0.000 1.521 31 H HN 0.408 nan 8.280 nan 0.000 0.514 32 V N 4.624 124.356 119.914 -0.304 0.000 2.513 32 V HA 0.353 4.462 4.120 -0.017 0.000 0.299 32 V C -0.567 175.343 176.094 -0.307 0.000 1.035 32 V CA -0.616 61.613 62.300 -0.118 0.000 0.889 32 V CB 1.123 33.038 31.823 0.153 0.000 0.988 32 V HN 0.484 nan 8.190 nan 0.000 0.440 33 F N 2.647 122.699 119.950 0.170 0.000 2.577 33 F HA 0.729 5.245 4.527 -0.018 0.000 0.318 33 F C 0.134 176.051 175.800 0.195 0.000 1.065 33 F CA -0.786 57.340 58.000 0.211 0.000 0.929 33 F CB 1.964 41.028 39.000 0.106 0.000 1.237 33 F HN 0.321 nan 8.300 nan 0.000 0.468 34 R N 1.678 122.378 120.500 0.333 0.000 2.637 34 R HA 0.404 4.734 4.340 -0.017 0.000 0.291 34 R C -0.912 175.420 176.300 0.053 0.000 0.963 34 R CA -0.910 55.126 56.100 -0.107 0.000 0.901 34 R CB 1.563 31.572 30.300 -0.485 0.000 1.160 34 R HN 0.699 nan 8.270 nan 0.000 0.457 35 K N 2.409 122.691 120.400 -0.196 0.000 2.339 35 K HA 0.255 4.565 4.320 -0.017 0.000 0.286 35 K C -0.659 175.748 176.600 -0.322 0.000 1.050 35 K CA -0.091 55.905 56.287 -0.486 0.000 0.956 35 K CB 1.083 33.151 32.500 -0.720 0.000 0.990 35 K HN 0.664 nan 8.250 nan 0.000 0.475 36 A N 3.064 125.724 122.820 -0.267 0.000 2.246 36 A HA 0.485 4.794 4.320 -0.017 0.000 0.291 36 A C 0.964 178.437 177.584 -0.185 0.000 1.103 36 A CA 0.216 52.152 52.037 -0.169 0.000 0.844 36 A CB 0.740 19.679 19.000 -0.103 0.000 1.136 36 A HN 0.889 nan 8.150 nan 0.000 0.500 37 A N -0.160 122.583 122.820 -0.129 0.000 2.067 37 A HA -0.068 4.242 4.320 -0.017 0.000 0.219 37 A C 1.265 178.778 177.584 -0.118 0.000 1.158 37 A CA 1.892 53.859 52.037 -0.117 0.000 0.661 37 A CB -0.546 18.405 19.000 -0.081 0.000 0.801 37 A HN 0.847 nan 8.150 nan 0.000 0.452 38 D N -1.724 118.606 120.400 -0.117 0.000 2.319 38 D HA 0.034 4.663 4.640 -0.017 0.000 0.230 38 D C -0.258 175.948 176.300 -0.156 0.000 1.094 38 D CA 0.575 54.508 54.000 -0.113 0.000 0.856 38 D CB -0.332 40.418 40.800 -0.084 0.000 0.915 38 D HN 0.288 nan 8.370 nan 0.000 0.517 39 D N -0.319 119.948 120.400 -0.222 0.000 3.028 39 D HA -0.158 4.471 4.640 -0.017 0.000 0.207 39 D C -0.027 176.023 176.300 -0.417 0.000 1.100 39 D CA 1.446 55.249 54.000 -0.328 0.000 0.995 39 D CB -1.959 38.690 40.800 -0.252 0.000 1.108 39 D HN 0.593 nan 8.370 nan 0.000 0.421 40 T N -2.814 111.557 114.554 -0.304 0.000 2.868 40 T HA 0.371 4.710 4.350 -0.017 0.000 0.292 40 T C 0.287 174.784 174.700 -0.338 0.000 1.028 40 T CA -0.503 61.438 62.100 -0.266 0.000 1.059 40 T CB 0.932 69.738 68.868 -0.103 0.000 0.991 40 T HN 0.169 nan 8.240 nan 0.000 0.531 41 W N 1.531 122.780 121.300 -0.085 0.000 2.342 41 W HA 0.350 4.999 4.660 -0.018 0.000 0.310 41 W C 0.355 176.916 176.519 0.070 0.000 1.128 41 W CA -0.848 56.456 57.345 -0.069 0.000 1.322 41 W CB 0.701 29.993 29.460 -0.280 0.000 1.251 41 W HN 0.526 nan 8.180 nan 0.000 0.439 42 E N 4.672 125.103 120.200 0.384 0.000 2.229 42 E HA 0.211 4.550 4.350 -0.017 0.000 0.283 42 E C -2.170 174.732 176.600 0.504 0.000 1.030 42 E CA -2.211 54.400 56.400 0.352 0.000 0.836 42 E CB 0.661 30.486 29.700 0.209 0.000 1.068 42 E HN 0.015 nan 8.360 nan 0.000 0.401 43 P HA -0.083 nan 4.420 nan 0.000 0.263 43 P C -0.303 177.106 177.300 0.182 0.000 1.175 43 P CA 0.523 63.736 63.100 0.189 0.000 0.761 43 P CB 0.243 32.028 31.700 0.142 0.000 0.794 44 F N 3.315 123.218 119.950 -0.080 0.000 2.531 44 F HA 0.585 5.102 4.527 -0.017 0.000 0.273 44 F C -0.031 175.748 175.800 -0.036 0.000 0.960 44 F CA 0.533 58.540 58.000 0.013 0.000 1.207 44 F CB 0.431 39.515 39.000 0.139 0.000 1.012 44 F HN 0.367 nan 8.300 nan 0.000 0.738 45 A N -0.134 122.625 122.820 -0.102 0.000 2.605 45 A HA 0.665 4.975 4.320 -0.017 0.000 0.294 45 A C -1.109 176.354 177.584 -0.201 0.000 1.062 45 A CA 0.111 52.030 52.037 -0.196 0.000 0.682 45 A CB 0.699 19.586 19.000 -0.188 0.000 1.278 45 A HN 0.545 nan 8.150 nan 0.000 0.410 46 S N -0.426 115.133 115.700 -0.234 0.000 2.615 46 S HA 0.986 5.445 4.470 -0.017 0.000 0.269 46 S C -0.178 174.261 174.600 -0.268 0.000 1.161 46 S CA -0.038 57.959 58.200 -0.340 0.000 0.817 46 S CB 1.158 64.011 63.200 -0.578 0.000 1.131 46 S HN 2.679 nan 8.310 nan 0.000 0.467 47 G N 0.297 108.924 108.800 -0.287 0.000 2.340 47 G HA2 0.548 4.498 3.960 -0.017 0.000 0.299 47 G HA3 0.548 4.498 3.960 -0.017 0.000 0.299 47 G C -2.355 172.444 174.900 -0.168 0.000 1.291 47 G CA -0.851 44.136 45.100 -0.189 0.000 0.841 47 G HN 0.626 nan 8.290 nan 0.000 0.500 48 K N 1.106 121.440 120.400 -0.110 0.000 2.324 48 K HA 0.558 4.868 4.320 -0.017 0.000 0.253 48 K C 0.185 176.742 176.600 -0.072 0.000 0.932 48 K CA -0.490 55.747 56.287 -0.083 0.000 0.799 48 K CB 1.811 34.278 32.500 -0.055 0.000 1.154 48 K HN 0.915 nan 8.250 nan 0.000 0.425 49 T N -0.787 113.720 114.554 -0.078 0.000 2.932 49 T HA 0.057 4.397 4.350 -0.017 0.000 0.312 49 T C 0.929 175.605 174.700 -0.041 0.000 1.071 49 T CA -0.458 61.599 62.100 -0.072 0.000 1.128 49 T CB 0.483 69.291 68.868 -0.100 0.000 0.984 49 T HN 0.551 nan 8.240 nan 0.000 0.549 50 S N 1.446 117.133 115.700 -0.022 0.000 2.652 50 S HA 0.223 4.683 4.470 -0.017 0.000 0.267 50 S C 1.084 175.681 174.600 -0.006 0.000 1.201 50 S CA -0.733 57.464 58.200 -0.005 0.000 0.996 50 S CB 0.360 63.572 63.200 0.020 0.000 1.054 50 S HN 0.780 nan 8.310 nan 0.000 0.561 51 E N 0.578 120.778 120.200 -0.000 0.000 2.267 51 E HA -0.125 4.215 4.350 -0.017 0.000 0.197 51 E C 1.791 178.393 176.600 0.002 0.000 0.998 51 E CA 1.353 57.754 56.400 0.002 0.000 0.830 51 E CB -0.255 29.446 29.700 0.002 0.000 0.751 51 E HN 0.760 nan 8.360 nan 0.000 0.491 52 S N -1.130 114.574 115.700 0.006 0.000 2.593 52 S HA 0.204 4.663 4.470 -0.017 0.000 0.217 52 S C 1.572 176.169 174.600 -0.006 0.000 0.966 52 S CA 0.190 58.395 58.200 0.009 0.000 0.914 52 S CB 0.543 63.759 63.200 0.027 0.000 0.776 52 S HN 0.355 nan 8.310 nan 0.000 0.523 53 G N 0.517 109.303 108.800 -0.025 0.000 2.159 53 G HA2 -0.236 3.713 3.960 -0.017 0.000 0.256 53 G HA3 -0.236 3.713 3.960 -0.017 0.000 0.256 53 G C -0.266 174.590 174.900 -0.072 0.000 0.977 53 G CA 0.278 45.341 45.100 -0.061 0.000 0.652 53 G HN 0.618 nan 8.290 nan 0.000 0.531 54 E N -0.882 119.293 120.200 -0.042 0.000 2.221 54 E HA 0.687 5.027 4.350 -0.017 0.000 0.268 54 E C -0.920 175.629 176.600 -0.085 0.000 0.933 54 E CA -1.064 55.283 56.400 -0.088 0.000 0.809 54 E CB 2.191 31.882 29.700 -0.014 0.000 1.190 54 E HN 0.178 nan 8.360 nan 0.000 0.406 55 L N 3.116 124.217 121.223 -0.204 0.000 2.377 55 L HA 0.295 4.625 4.340 -0.017 0.000 0.270 55 L C -1.247 175.470 176.870 -0.255 0.000 0.991 55 L CA -0.292 54.457 54.840 -0.153 0.000 0.851 55 L CB 0.619 42.595 42.059 -0.138 0.000 1.218 55 L HN 0.560 nan 8.230 nan 0.000 0.420 56 H N 3.066 122.094 119.070 -0.070 0.000 2.615 56 H HA 0.554 5.100 4.556 -0.017 0.000 0.346 56 H C 0.731 176.014 175.328 -0.075 0.000 1.200 56 H CA 0.048 56.055 56.048 -0.068 0.000 1.264 56 H CB 1.896 31.625 29.762 -0.055 0.000 1.699 56 H HN 0.777 nan 8.280 nan 0.000 0.567 57 G N 0.934 109.767 108.800 0.056 0.000 2.160 57 G HA2 -0.264 3.686 3.960 -0.017 0.000 0.251 57 G HA3 -0.264 3.686 3.960 -0.017 0.000 0.251 57 G C 1.052 175.917 174.900 -0.058 0.000 1.008 57 G CA 0.568 45.665 45.100 -0.005 0.000 0.724 57 G HN 0.533 nan 8.290 nan 0.000 0.514 58 L N -1.034 120.139 121.223 -0.083 0.000 2.093 58 L HA 0.199 4.529 4.340 -0.017 0.000 0.208 58 L C 1.736 178.526 176.870 -0.133 0.000 1.085 58 L CA 2.013 56.787 54.840 -0.111 0.000 0.755 58 L CB -0.034 41.964 42.059 -0.102 0.000 0.904 58 L HN 0.480 nan 8.230 nan 0.000 0.435 59 T N -2.432 112.059 114.554 -0.106 0.000 2.671 59 T HA 0.427 4.767 4.350 -0.017 0.000 0.300 59 T C -0.928 173.753 174.700 -0.032 0.000 1.238 59 T CA -0.185 61.866 62.100 -0.082 0.000 1.020 59 T CB 1.601 70.499 68.868 0.051 0.000 1.503 59 T HN 0.147 nan 8.240 nan 0.000 0.497 60 T N -0.856 113.719 114.554 0.035 0.000 2.930 60 T HA 0.552 4.892 4.350 -0.017 0.000 0.290 60 T C 0.914 175.696 174.700 0.137 0.000 1.052 60 T CA -0.685 61.450 62.100 0.059 0.000 1.017 60 T CB 1.668 70.564 68.868 0.046 0.000 1.137 60 T HN 0.632 nan 8.240 nan 0.000 0.511 61 E N 0.240 120.515 120.200 0.125 0.000 2.097 61 E HA -0.227 4.113 4.350 -0.017 0.000 0.196 61 E C 1.754 178.462 176.600 0.180 0.000 1.000 61 E CA 1.548 58.049 56.400 0.170 0.000 0.804 61 E CB -0.054 29.718 29.700 0.120 0.000 0.740 61 E HN 0.806 nan 8.360 nan 0.000 0.454 62 E N 0.847 121.128 120.200 0.135 0.000 2.077 62 E HA -0.190 4.149 4.350 -0.017 0.000 0.193 62 E C 1.620 178.320 176.600 0.167 0.000 0.989 62 E CA 1.317 57.790 56.400 0.123 0.000 0.800 62 E CB 0.137 29.888 29.700 0.085 0.000 0.746 62 E HN 0.266 nan 8.360 nan 0.000 0.452 63 E N -1.015 119.314 120.200 0.215 0.000 2.230 63 E HA -0.060 4.279 4.350 -0.017 0.000 0.192 63 E C 0.089 176.998 176.600 0.515 0.000 0.987 63 E CA -0.014 56.569 56.400 0.305 0.000 0.841 63 E CB 0.031 29.863 29.700 0.220 0.000 0.783 63 E HN 0.152 nan 8.360 nan 0.000 0.481 64 F N 2.973 123.090 119.950 0.278 0.000 2.640 64 F HA 0.098 4.614 4.527 -0.018 0.000 0.354 64 F C 0.261 176.132 175.800 0.119 0.000 1.213 64 F CA -1.230 56.883 58.000 0.189 0.000 1.314 64 F CB -0.330 38.713 39.000 0.072 0.000 1.679 64 F HN -0.298 nan 8.300 nan 0.000 0.622 65 V N -0.044 119.905 119.914 0.057 0.000 3.133 65 V HA 0.281 4.390 4.120 -0.017 0.000 0.305 65 V C 0.550 176.560 176.094 -0.141 0.000 1.084 65 V CA -1.147 61.140 62.300 -0.021 0.000 1.089 65 V CB 0.549 32.393 31.823 0.035 0.000 1.073 65 V HN 0.412 nan 8.190 nan 0.000 0.477 66 E N 1.077 121.216 120.200 -0.102 0.000 2.442 66 E HA 0.463 4.802 4.350 -0.017 0.000 0.262 66 E C 0.368 176.899 176.600 -0.115 0.000 1.004 66 E CA 1.029 57.368 56.400 -0.101 0.000 0.928 66 E CB 0.578 30.248 29.700 -0.050 0.000 0.937 66 E HN 1.208 nan 8.360 nan 0.000 0.446 67 G N 1.518 110.241 108.800 -0.128 0.000 2.320 67 G HA2 0.220 4.169 3.960 -0.017 0.000 0.297 67 G HA3 0.220 4.169 3.960 -0.017 0.000 0.297 67 G C -1.366 173.353 174.900 -0.302 0.000 1.344 67 G CA -1.061 43.873 45.100 -0.277 0.000 0.851 67 G HN 0.389 nan 8.290 nan 0.000 0.567 68 I N 0.700 121.027 120.570 -0.405 0.000 2.336 68 I HA 0.488 4.647 4.170 -0.017 0.000 0.292 68 I C -0.835 175.024 176.117 -0.429 0.000 0.991 68 I CA -0.611 60.515 61.300 -0.289 0.000 1.227 68 I CB 1.244 39.158 38.000 -0.143 0.000 1.366 68 I HN 0.401 nan 8.210 nan 0.000 0.466 69 Y N 4.762 124.827 120.300 -0.391 0.000 2.524 69 Y HA 0.502 5.042 4.550 -0.018 0.000 0.344 69 Y C -0.097 175.582 175.900 -0.367 0.000 1.012 69 Y CA -0.875 56.991 58.100 -0.390 0.000 1.068 69 Y CB 2.000 40.035 38.460 -0.708 0.000 1.249 69 Y HN 0.386 nan 8.280 nan 0.000 0.468 70 K N 1.738 122.066 120.400 -0.121 0.000 2.426 70 K HA 0.703 5.013 4.320 -0.017 0.000 0.254 70 K C -2.050 174.561 176.600 0.019 0.000 0.936 70 K CA -0.613 55.514 56.287 -0.268 0.000 0.801 70 K CB 1.386 33.270 32.500 -1.028 0.000 1.139 70 K HN 0.525 nan 8.250 nan 0.000 0.424 71 V N 4.472 124.434 119.914 0.081 0.000 2.328 71 V HA 0.259 4.368 4.120 -0.017 0.000 0.278 71 V C -0.455 175.658 176.094 0.032 0.000 1.021 71 V CA -0.648 61.710 62.300 0.097 0.000 0.838 71 V CB 1.212 33.118 31.823 0.139 0.000 0.999 71 V HN 0.785 nan 8.190 nan 0.000 0.447 72 E N 5.277 125.506 120.200 0.049 0.000 2.156 72 E HA 0.537 4.877 4.350 -0.017 0.000 0.279 72 E C -0.990 175.610 176.600 0.001 0.000 0.965 72 E CA -0.466 55.920 56.400 -0.023 0.000 0.789 72 E CB 2.467 32.159 29.700 -0.013 0.000 1.098 72 E HN 0.551 nan 8.360 nan 0.000 0.397 73 I N 2.186 122.731 120.570 -0.042 0.000 2.378 73 I HA 0.080 4.239 4.170 -0.017 0.000 0.291 73 I C 0.081 176.197 176.117 -0.002 0.000 0.992 73 I CA -0.705 60.568 61.300 -0.045 0.000 1.154 73 I CB 1.350 39.280 38.000 -0.117 0.000 1.315 73 I HN 0.352 nan 8.210 nan 0.000 0.448 74 D N 4.695 125.113 120.400 0.030 0.000 2.608 74 D HA 0.007 4.636 4.640 -0.017 0.000 0.224 74 D C 1.490 177.827 176.300 0.062 0.000 1.123 74 D CA -0.119 53.926 54.000 0.076 0.000 1.030 74 D CB 0.493 41.348 40.800 0.092 0.000 1.093 74 D HN 0.682 nan 8.370 nan 0.000 0.497 75 T N -0.391 114.202 114.554 0.066 0.000 2.867 75 T HA -0.189 4.150 4.350 -0.017 0.000 0.268 75 T C 1.793 176.626 174.700 0.221 0.000 1.057 75 T CA 0.918 63.072 62.100 0.090 0.000 1.136 75 T CB -0.064 68.893 68.868 0.148 0.000 0.874 75 T HN 0.277 nan 8.240 nan 0.000 0.466 76 K N 0.984 121.514 120.400 0.215 0.000 2.057 76 K HA -0.069 4.240 4.320 -0.017 0.000 0.207 76 K C 2.562 179.269 176.600 0.178 0.000 1.049 76 K CA 1.483 57.903 56.287 0.222 0.000 0.931 76 K CB -0.324 32.253 32.500 0.129 0.000 0.714 76 K HN 0.350 nan 8.250 nan 0.000 0.440 77 S N 0.048 115.821 115.700 0.122 0.000 2.382 77 S HA -0.165 4.295 4.470 -0.017 0.000 0.228 77 S C 1.544 176.178 174.600 0.057 0.000 1.027 77 S CA 1.148 59.397 58.200 0.083 0.000 0.991 77 S CB -0.443 62.799 63.200 0.070 0.000 0.823 77 S HN 0.420 nan 8.310 nan 0.000 0.469 78 Y N 0.918 121.161 120.300 -0.095 0.000 2.114 78 Y HA -0.196 4.343 4.550 -0.019 0.000 0.284 78 Y C 1.852 177.618 175.900 -0.223 0.000 1.143 78 Y CA 1.337 59.293 58.100 -0.239 0.000 1.135 78 Y CB -0.609 37.584 38.460 -0.445 0.000 0.980 78 Y HN 0.285 nan 8.280 nan 0.000 0.499 79 W N 0.726 122.033 121.300 0.011 0.000 2.381 79 W HA -0.111 4.540 4.660 -0.014 0.000 0.301 79 W C 2.415 178.888 176.519 -0.077 0.000 1.205 79 W CA 1.183 58.495 57.345 -0.055 0.000 1.285 79 W CB -0.194 29.307 29.460 0.068 0.000 1.133 79 W HN -0.108 nan 8.180 nan 0.000 0.521 80 K N 0.159 120.657 120.400 0.164 0.000 2.097 80 K HA -0.124 4.186 4.320 -0.017 0.000 0.206 80 K C 2.217 178.829 176.600 0.020 0.000 1.049 80 K CA 1.338 57.679 56.287 0.089 0.000 0.933 80 K CB -0.501 32.044 32.500 0.075 0.000 0.717 80 K HN 0.116 nan 8.250 nan 0.000 0.442 81 A N 1.102 123.896 122.820 -0.044 0.000 2.019 81 A HA -0.088 4.221 4.320 -0.017 0.000 0.219 81 A C 1.876 179.404 177.584 -0.094 0.000 1.164 81 A CA 1.124 53.113 52.037 -0.079 0.000 0.644 81 A CB -0.390 18.542 19.000 -0.113 0.000 0.805 81 A HN 0.180 nan 8.150 nan 0.000 0.449 82 L N -1.224 119.927 121.223 -0.120 0.000 2.591 82 L HA 0.196 4.526 4.340 -0.017 0.000 0.228 82 L C 1.571 178.455 176.870 0.023 0.000 1.133 82 L CA 0.472 55.272 54.840 -0.067 0.000 0.880 82 L CB -0.190 41.817 42.059 -0.087 0.000 1.033 82 L HN 0.550 nan 8.230 nan 0.000 0.450 83 G N 1.144 109.965 108.800 0.036 0.000 2.147 83 G HA2 -0.282 3.668 3.960 -0.017 0.000 0.244 83 G HA3 -0.282 3.668 3.960 -0.017 0.000 0.244 83 G C 0.018 174.963 174.900 0.075 0.000 1.005 83 G CA -0.036 45.094 45.100 0.049 0.000 0.713 83 G HN 0.312 nan 8.290 nan 0.000 0.515 84 I N 0.692 121.336 120.570 0.123 0.000 2.404 84 I HA 0.462 4.621 4.170 -0.017 0.000 0.293 84 I C 0.562 176.743 176.117 0.106 0.000 0.992 84 I CA -0.761 60.612 61.300 0.121 0.000 1.149 84 I CB 2.067 40.181 38.000 0.190 0.000 1.315 84 I HN 0.101 nan 8.210 nan 0.000 0.446 85 S N 7.636 123.368 115.700 0.053 0.000 2.448 85 S HA 0.439 4.898 4.470 -0.017 0.000 0.279 85 S C -2.207 172.362 174.600 -0.052 0.000 1.195 85 S CA -1.104 57.116 58.200 0.034 0.000 1.051 85 S CB 0.313 63.543 63.200 0.049 0.000 0.948 85 S HN 0.368 nan 8.310 nan 0.000 0.493 86 P HA 0.329 nan 4.420 nan 0.000 0.285 86 P C 0.216 177.320 177.300 -0.326 0.000 1.280 86 P CA -0.739 62.222 63.100 -0.232 0.000 0.862 86 P CB 0.825 32.547 31.700 0.037 0.000 1.153 87 F N 0.590 120.111 119.950 -0.716 0.000 2.220 87 F HA 0.093 4.616 4.527 -0.005 0.000 0.290 87 F C 0.863 176.399 175.800 -0.440 0.000 1.080 87 F CA 0.959 58.495 58.000 -0.772 0.000 1.318 87 F CB -0.583 37.747 39.000 -1.117 0.000 1.063 87 F HN 0.289 nan 8.300 nan 0.000 0.498 88 H N 0.457 119.455 119.070 -0.119 0.000 2.505 88 H HA 0.177 4.720 4.556 -0.021 0.000 0.351 88 H C 1.216 176.441 175.328 -0.171 0.000 1.151 88 H CA -0.171 55.788 56.048 -0.148 0.000 1.339 88 H CB 0.734 30.576 29.762 0.132 0.000 1.483 88 H HN 0.043 nan 8.280 nan 0.000 0.558 89 E N 1.219 121.318 120.200 -0.168 0.000 2.150 89 E HA -0.072 4.268 4.350 -0.017 0.000 0.193 89 E C -0.066 176.470 176.600 -0.106 0.000 0.985 89 E CA 1.190 57.465 56.400 -0.209 0.000 0.814 89 E CB 0.043 29.520 29.700 -0.372 0.000 0.752 89 E HN 0.790 nan 8.360 nan 0.000 0.466 90 H N -3.352 115.755 119.070 0.062 0.000 2.876 90 H HA 0.622 5.168 4.556 -0.017 0.000 0.284 90 H C -1.460 173.812 175.328 -0.094 0.000 1.445 90 H CA -0.669 55.378 56.048 -0.002 0.000 1.141 90 H CB 0.579 30.329 29.762 -0.021 0.000 1.816 90 H HN -0.023 nan 8.280 nan 0.000 0.511 91 A N 0.493 123.300 122.820 -0.021 0.000 2.331 91 A HA 0.666 4.976 4.320 -0.017 0.000 0.320 91 A C -0.972 176.549 177.584 -0.105 0.000 1.138 91 A CA -0.769 51.049 52.037 -0.367 0.000 0.790 91 A CB 0.692 19.110 19.000 -0.971 0.000 1.206 91 A HN 0.655 nan 8.150 nan 0.000 0.470 92 E N 0.860 121.060 120.200 0.001 0.000 2.238 92 E HA 0.616 4.955 4.350 -0.017 0.000 0.267 92 E C -1.343 175.292 176.600 0.057 0.000 0.887 92 E CA -0.963 55.438 56.400 0.001 0.000 0.769 92 E CB 2.532 32.212 29.700 -0.033 0.000 1.187 92 E HN 0.253 nan 8.360 nan 0.000 0.416 93 V N 2.375 122.328 119.914 0.065 0.000 2.443 93 V HA 0.351 4.461 4.120 -0.017 0.000 0.293 93 V C -0.811 175.413 176.094 0.218 0.000 1.021 93 V CA -0.817 61.576 62.300 0.155 0.000 0.848 93 V CB 1.578 33.492 31.823 0.152 0.000 0.998 93 V HN 0.494 nan 8.190 nan 0.000 0.424 94 V N 6.556 126.606 119.914 0.226 0.000 2.487 94 V HA 0.748 4.857 4.120 -0.017 0.000 0.298 94 V C -0.570 175.707 176.094 0.306 0.000 1.028 94 V CA -0.540 61.871 62.300 0.184 0.000 0.860 94 V CB 1.365 33.265 31.823 0.128 0.000 0.991 94 V HN 0.833 nan 8.190 nan 0.000 0.427 95 F N 1.104 121.138 119.950 0.139 0.000 2.686 95 F HA 0.776 5.292 4.527 -0.018 0.000 0.311 95 F C -0.518 175.363 175.800 0.135 0.000 1.128 95 F CA -0.849 57.227 58.000 0.127 0.000 0.946 95 F CB 1.511 40.581 39.000 0.117 0.000 1.336 95 F HN 0.233 nan 8.300 nan 0.000 0.457 96 T N 2.135 116.827 114.554 0.229 0.000 2.799 96 T HA 0.689 5.028 4.350 -0.017 0.000 0.286 96 T C -0.100 174.741 174.700 0.235 0.000 0.973 96 T CA -0.223 61.942 62.100 0.109 0.000 1.035 96 T CB 1.162 70.083 68.868 0.089 0.000 0.932 96 T HN 0.905 nan 8.240 nan 0.000 0.469 97 A N 3.780 126.637 122.820 0.061 0.000 2.362 97 A HA 0.584 4.894 4.320 -0.017 0.000 0.276 97 A C 0.210 177.822 177.584 0.047 0.000 1.153 97 A CA -0.563 51.448 52.037 -0.044 0.000 0.813 97 A CB -0.104 18.564 19.000 -0.553 0.000 1.081 97 A HN 0.751 nan 8.150 nan 0.000 0.507 98 N N 1.592 120.405 118.700 0.189 0.000 2.352 98 N HA 0.298 5.027 4.740 -0.017 0.000 0.291 98 N C -0.332 175.264 175.510 0.143 0.000 1.040 98 N CA -0.549 52.579 53.050 0.131 0.000 0.864 98 N CB 1.707 40.271 38.487 0.129 0.000 1.440 98 N HN 0.398 nan 8.380 nan 0.000 0.483 99 D N 0.722 121.173 120.400 0.086 0.000 2.224 99 D HA -0.123 4.506 4.640 -0.017 0.000 0.205 99 D C 1.640 177.981 176.300 0.068 0.000 0.965 99 D CA 1.131 55.180 54.000 0.082 0.000 0.852 99 D CB 0.047 40.879 40.800 0.054 0.000 0.947 99 D HN 0.678 nan 8.370 nan 0.000 0.494 100 S N 0.135 115.869 115.700 0.058 0.000 2.353 100 S HA -0.070 4.389 4.470 -0.017 0.000 0.222 100 S C 1.557 176.180 174.600 0.038 0.000 1.035 100 S CA 1.037 59.263 58.200 0.042 0.000 1.025 100 S CB -1.010 62.212 63.200 0.038 0.000 0.902 100 S HN 0.173 nan 8.310 nan 0.000 0.440 101 G N 2.671 111.500 108.800 0.049 0.000 2.712 101 G HA2 0.433 4.382 3.960 -0.017 0.000 0.258 101 G HA3 0.433 4.382 3.960 -0.017 0.000 0.258 101 G C -2.577 172.314 174.900 -0.015 0.000 1.241 101 G CA -1.024 44.087 45.100 0.018 0.000 0.923 101 G HN 0.393 nan 8.290 nan 0.000 0.548 102 P HA 0.140 nan 4.420 nan 0.000 0.271 102 P C 0.585 177.787 177.300 -0.165 0.000 1.244 102 P CA -0.295 62.739 63.100 -0.110 0.000 0.793 102 P CB 0.589 32.206 31.700 -0.137 0.000 0.984 103 R N 0.421 120.866 120.500 -0.091 0.000 2.237 103 R HA 0.154 4.483 4.340 -0.017 0.000 0.195 103 R C 0.464 176.793 176.300 0.048 0.000 0.956 103 R CA 0.605 56.720 56.100 0.025 0.000 1.029 103 R CB -0.032 30.303 30.300 0.058 0.000 0.972 103 R HN 0.490 nan 8.270 nan 0.000 0.493 104 R N 0.661 121.106 120.500 -0.092 0.000 2.445 104 R HA 0.383 4.713 4.340 -0.017 0.000 0.308 104 R C -1.246 174.958 176.300 -0.159 0.000 0.961 104 R CA -0.576 55.514 56.100 -0.017 0.000 0.862 104 R CB 1.418 31.708 30.300 -0.018 0.000 1.144 104 R HN -0.088 nan 8.270 nan 0.000 0.447 105 Y N 0.477 120.756 120.300 -0.036 0.000 2.328 105 Y HA 0.296 4.835 4.550 -0.018 0.000 0.336 105 Y C 0.164 175.981 175.900 -0.138 0.000 0.960 105 Y CA -0.655 57.393 58.100 -0.087 0.000 1.134 105 Y CB 2.386 40.799 38.460 -0.080 0.000 1.166 105 Y HN 0.415 nan 8.280 nan 0.000 0.464 106 T N 5.308 119.849 114.554 -0.021 0.000 2.770 106 T HA 0.487 4.827 4.350 -0.017 0.000 0.283 106 T C -0.422 174.224 174.700 -0.089 0.000 0.988 106 T CA -0.511 61.548 62.100 -0.067 0.000 0.957 106 T CB 0.423 69.249 68.868 -0.070 0.000 0.930 106 T HN 0.260 nan 8.240 nan 0.000 0.443 107 I N 3.473 123.978 120.570 -0.109 0.000 2.312 107 I HA 0.546 4.706 4.170 -0.017 0.000 0.290 107 I C 0.408 176.476 176.117 -0.082 0.000 1.008 107 I CA -0.884 60.348 61.300 -0.112 0.000 1.226 107 I CB 0.522 38.452 38.000 -0.116 0.000 1.371 107 I HN 0.650 nan 8.210 nan 0.000 0.468 108 A N 5.644 128.428 122.820 -0.059 0.000 2.337 108 A HA 0.931 5.241 4.320 -0.017 0.000 0.329 108 A C -0.410 177.162 177.584 -0.020 0.000 1.146 108 A CA -0.520 51.489 52.037 -0.046 0.000 0.800 108 A CB 1.496 20.475 19.000 -0.035 0.000 1.220 108 A HN 0.791 nan 8.150 nan 0.000 0.472 109 A N 1.418 124.223 122.820 -0.025 0.000 2.374 109 A HA 0.656 4.965 4.320 -0.017 0.000 0.305 109 A C -1.371 176.221 177.584 0.013 0.000 1.053 109 A CA -0.405 51.636 52.037 0.006 0.000 0.726 109 A CB 1.140 20.114 19.000 -0.043 0.000 1.229 109 A HN 1.488 nan 8.150 nan 0.000 0.431 110 L N 3.453 124.722 121.223 0.076 0.000 2.298 110 L HA 0.647 4.976 4.340 -0.017 0.000 0.284 110 L C -1.172 175.803 176.870 0.176 0.000 1.013 110 L CA -0.254 54.642 54.840 0.093 0.000 0.824 110 L CB 0.828 42.940 42.059 0.089 0.000 1.221 110 L HN 0.621 nan 8.230 nan 0.000 0.418 111 L N 4.364 125.708 121.223 0.201 0.000 2.309 111 L HA 0.675 5.004 4.340 -0.017 0.000 0.282 111 L C 0.006 177.213 176.870 0.562 0.000 1.036 111 L CA -0.352 54.717 54.840 0.382 0.000 0.806 111 L CB 1.650 43.889 42.059 0.301 0.000 1.220 111 L HN 0.630 nan 8.230 nan 0.000 0.429 112 S N 2.013 118.012 115.700 0.498 0.000 2.632 112 S HA 0.455 4.914 4.470 -0.017 0.000 0.289 112 S C -2.060 172.491 174.600 -0.081 0.000 1.115 112 S CA -1.021 57.327 58.200 0.246 0.000 0.889 112 S CB 2.344 65.627 63.200 0.138 0.000 1.116 112 S HN 0.352 nan 8.310 nan 0.000 0.486 113 P HA -0.052 nan 4.420 nan 0.000 0.216 113 P C 0.064 177.224 177.300 -0.234 0.000 1.150 113 P CA 1.406 64.036 63.100 -0.784 0.000 0.837 113 P CB 0.050 31.411 31.700 -0.566 0.000 0.786 114 Y N -1.386 118.862 120.300 -0.087 0.000 2.636 114 Y HA 0.318 4.858 4.550 -0.018 0.000 0.260 114 Y C 0.688 176.648 175.900 0.100 0.000 1.177 114 Y CA -0.213 57.864 58.100 -0.038 0.000 1.209 114 Y CB 0.200 38.537 38.460 -0.204 0.000 1.166 114 Y HN -0.093 nan 8.280 nan 0.000 0.531 115 S N -0.514 115.396 115.700 0.349 0.000 2.547 115 S HA 0.708 5.168 4.470 -0.017 0.000 0.270 115 S C -1.405 173.371 174.600 0.293 0.000 1.150 115 S CA -0.735 57.622 58.200 0.261 0.000 0.850 115 S CB 1.450 64.717 63.200 0.111 0.000 1.118 115 S HN 0.212 nan 8.310 nan 0.000 0.461 116 Y N -1.116 119.232 120.300 0.080 0.000 2.571 116 Y HA 0.876 5.421 4.550 -0.009 0.000 0.341 116 Y C -0.930 174.988 175.900 0.030 0.000 1.076 116 Y CA -1.000 57.130 58.100 0.049 0.000 1.029 116 Y CB 1.240 39.702 38.460 0.004 0.000 1.308 116 Y HN 0.675 nan 8.280 nan 0.000 0.461 117 S N 1.142 116.957 115.700 0.191 0.000 2.513 117 S HA 0.734 5.193 4.470 -0.017 0.000 0.299 117 S C -0.989 173.714 174.600 0.172 0.000 1.087 117 S CA -0.729 57.535 58.200 0.108 0.000 1.012 117 S CB 1.869 65.108 63.200 0.064 0.000 1.044 117 S HN 0.829 nan 8.310 nan 0.000 0.485 118 T N 1.134 115.768 114.554 0.134 0.000 2.909 118 T HA 0.722 5.062 4.350 -0.017 0.000 0.299 118 T C -1.010 173.723 174.700 0.055 0.000 1.073 118 T CA -0.276 61.888 62.100 0.107 0.000 0.999 118 T CB 1.859 70.817 68.868 0.149 0.000 1.098 118 T HN 0.562 nan 8.240 nan 0.000 0.477 119 T N 1.453 116.021 114.554 0.023 0.000 2.864 119 T HA 0.781 5.121 4.350 -0.017 0.000 0.299 119 T C -1.512 173.170 174.700 -0.029 0.000 1.166 119 T CA -0.314 61.787 62.100 0.002 0.000 1.007 119 T CB 1.365 70.233 68.868 -0.000 0.000 1.219 119 T HN 0.935 nan 8.240 nan 0.000 0.506 120 A N 2.018 124.814 122.820 -0.041 0.000 2.318 120 A HA 0.756 5.065 4.320 -0.017 0.000 0.324 120 A C -1.001 176.546 177.584 -0.062 0.000 1.170 120 A CA -0.522 51.471 52.037 -0.073 0.000 0.810 120 A CB 1.138 20.085 19.000 -0.089 0.000 1.198 120 A HN 0.699 nan 8.150 nan 0.000 0.484 121 V N 3.237 123.107 119.914 -0.073 0.000 2.350 121 V HA 0.429 4.538 4.120 -0.017 0.000 0.285 121 V C -0.546 175.479 176.094 -0.115 0.000 1.014 121 V CA -0.471 61.784 62.300 -0.075 0.000 0.831 121 V CB 1.172 32.961 31.823 -0.058 0.000 1.000 121 V HN 0.612 nan 8.190 nan 0.000 0.433 122 V N 4.563 124.388 119.914 -0.148 0.000 2.376 122 V HA 0.710 4.819 4.120 -0.017 0.000 0.287 122 V C 0.230 176.205 176.094 -0.198 0.000 1.015 122 V CA -0.271 61.870 62.300 -0.265 0.000 0.834 122 V CB 1.709 33.323 31.823 -0.349 0.000 1.001 122 V HN 0.999 nan 8.190 nan 0.000 0.428 123 T N 1.119 115.561 114.554 -0.186 0.000 2.906 123 T HA 0.649 4.989 4.350 -0.017 0.000 0.295 123 T C -0.591 174.050 174.700 -0.098 0.000 1.075 123 T CA -0.852 61.181 62.100 -0.112 0.000 1.005 123 T CB 2.545 71.369 68.868 -0.074 0.000 1.136 123 T HN 0.362 nan 8.240 nan 0.000 0.498 124 N N 0.000 118.663 118.700 -0.062 0.000 1.763 124 N HA 0.000 4.730 4.740 -0.017 0.000 0.220 124 N CA 0.000 53.028 53.050 -0.037 0.000 0.885 124 N CB 0.000 38.470 38.487 -0.028 0.000 1.341 124 N HN 0.000 nan 8.380 nan 0.000 0.667