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 2qge_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 0.000 177.233 177.300 -0.111 0.000 1.155 11 P CA 0.000 63.095 63.100 -0.008 0.000 0.800 11 P CB 0.000 31.743 31.700 0.072 0.000 0.726 12 L N 1.362 122.420 121.223 -0.275 0.000 2.439 12 L HA 0.775 5.105 4.340 -0.018 0.000 0.270 12 L C -1.124 175.623 176.870 -0.205 0.000 0.972 12 L CA -0.339 54.312 54.840 -0.315 0.000 0.836 12 L CB 2.152 43.827 42.059 -0.641 0.000 1.255 12 L HN -0.045 nan 8.230 nan 0.000 0.404 13 M N 4.975 124.474 119.600 -0.167 0.000 2.464 13 M HA 0.628 5.098 4.480 -0.018 0.000 0.308 13 M C -1.717 174.465 176.300 -0.197 0.000 1.127 13 M CA -0.630 54.532 55.300 -0.229 0.000 0.913 13 M CB 2.272 34.731 32.600 -0.235 0.000 1.689 13 M HN 0.363 nan 8.290 nan 0.000 0.445 14 V N 3.819 123.601 119.914 -0.220 0.000 2.540 14 V HA 0.560 4.669 4.120 -0.018 0.000 0.302 14 V C -0.626 175.363 176.094 -0.175 0.000 1.035 14 V CA -0.849 61.353 62.300 -0.163 0.000 0.873 14 V CB 2.159 33.904 31.823 -0.130 0.000 0.992 14 V HN 0.830 nan 8.190 nan 0.000 0.428 15 K N 3.366 123.685 120.400 -0.135 0.000 2.397 15 K HA 0.826 5.136 4.320 -0.018 0.000 0.253 15 K C -1.849 174.687 176.600 -0.106 0.000 0.932 15 K CA -0.473 55.743 56.287 -0.118 0.000 0.795 15 K CB 2.216 34.661 32.500 -0.092 0.000 1.159 15 K HN 0.480 nan 8.250 nan 0.000 0.424 16 V N 5.352 125.193 119.914 -0.120 0.000 2.638 16 V HA 0.509 4.618 4.120 -0.018 0.000 0.306 16 V C -0.710 175.299 176.094 -0.143 0.000 1.052 16 V CA -0.884 61.327 62.300 -0.148 0.000 0.885 16 V CB 1.562 33.252 31.823 -0.223 0.000 0.999 16 V HN 0.705 nan 8.190 nan 0.000 0.424 17 L N 2.936 124.094 121.223 -0.109 0.000 2.341 17 L HA 0.657 4.986 4.340 -0.018 0.000 0.267 17 L C -0.917 175.922 176.870 -0.052 0.000 1.009 17 L CA -0.584 54.216 54.840 -0.066 0.000 0.819 17 L CB 2.375 44.427 42.059 -0.012 0.000 1.323 17 L HN 0.588 nan 8.230 nan 0.000 0.425 18 D N 1.200 121.599 120.400 -0.003 0.000 2.392 18 D HA 0.368 4.997 4.640 -0.018 0.000 0.228 18 D C 0.369 176.777 176.300 0.181 0.000 1.074 18 D CA -0.341 53.722 54.000 0.104 0.000 0.838 18 D CB 2.236 43.111 40.800 0.124 0.000 1.067 18 D HN 0.605 nan 8.370 nan 0.000 0.511 19 A N 3.335 126.303 122.820 0.247 0.000 2.167 19 A HA 0.035 4.344 4.320 -0.018 0.000 0.214 19 A C 1.891 179.594 177.584 0.198 0.000 1.151 19 A CA 0.454 52.606 52.037 0.193 0.000 0.735 19 A CB 0.121 19.230 19.000 0.181 0.000 0.802 19 A HN 0.483 nan 8.150 nan 0.000 0.467 20 V N -0.358 119.729 119.914 0.288 0.000 2.446 20 V HA -0.094 4.015 4.120 -0.018 0.000 0.244 20 V C 2.357 178.560 176.094 0.182 0.000 1.039 20 V CA 1.717 64.159 62.300 0.237 0.000 1.045 20 V CB -0.554 31.464 31.823 0.324 0.000 0.681 20 V HN 0.511 nan 8.190 nan 0.000 0.459 21 R N -0.109 120.508 120.500 0.196 0.000 2.290 21 R HA 0.276 4.605 4.340 -0.018 0.000 0.197 21 R C 1.340 177.701 176.300 0.100 0.000 0.913 21 R CA 0.643 56.824 56.100 0.135 0.000 1.040 21 R CB 0.427 30.808 30.300 0.135 0.000 0.992 21 R HN 0.540 nan 8.270 nan 0.000 0.500 22 G N 2.292 111.154 108.800 0.103 0.000 2.298 22 G HA2 -0.273 3.676 3.960 -0.018 0.000 0.287 22 G HA3 -0.273 3.676 3.960 -0.018 0.000 0.287 22 G C -0.170 174.765 174.900 0.058 0.000 1.075 22 G CA 0.559 45.703 45.100 0.073 0.000 0.960 22 G HN 0.438 nan 8.290 nan 0.000 0.502 23 S N -1.516 114.221 115.700 0.061 0.000 2.607 23 S HA 0.886 5.345 4.470 -0.018 0.000 0.273 23 S C -3.011 171.602 174.600 0.023 0.000 1.148 23 S CA -1.509 56.717 58.200 0.044 0.000 0.833 23 S CB 3.009 66.243 63.200 0.057 0.000 1.130 23 S HN 0.117 nan 8.310 nan 0.000 0.470 24 P HA 0.308 nan 4.420 nan 0.000 0.267 24 P C -0.911 176.364 177.300 -0.042 0.000 1.200 24 P CA -0.057 63.029 63.100 -0.025 0.000 0.772 24 P CB 0.162 31.852 31.700 -0.016 0.000 0.855 25 A N 3.959 126.692 122.820 -0.146 0.000 2.316 25 A HA 0.434 4.744 4.320 -0.018 0.000 0.311 25 A C 0.122 177.597 177.584 -0.182 0.000 1.339 25 A CA -0.524 51.325 52.037 -0.314 0.000 0.960 25 A CB -0.760 17.759 19.000 -0.800 0.000 1.152 25 A HN 0.441 nan 8.150 nan 0.000 0.547 26 I N 2.072 122.644 120.570 0.002 0.000 2.428 26 I HA 0.219 4.378 4.170 -0.018 0.000 0.296 26 I C 0.207 176.353 176.117 0.049 0.000 0.985 26 I CA -0.552 60.758 61.300 0.016 0.000 1.260 26 I CB 0.851 38.871 38.000 0.034 0.000 1.389 26 I HN 0.708 nan 8.210 nan 0.000 0.484 27 N N 2.391 121.094 118.700 0.006 0.000 2.747 27 N HA -0.132 4.598 4.740 -0.018 0.000 0.249 27 N C -0.791 174.731 175.510 0.019 0.000 1.107 27 N CA 0.357 53.414 53.050 0.011 0.000 0.707 27 N CB -1.140 37.361 38.487 0.024 0.000 1.054 27 N HN 0.271 nan 8.380 nan 0.000 0.555 28 V N 0.497 120.393 119.914 -0.030 0.000 2.461 28 V HA 0.542 4.651 4.120 -0.018 0.000 0.275 28 V C 1.091 177.156 176.094 -0.049 0.000 1.047 28 V CA -0.691 61.577 62.300 -0.054 0.000 0.955 28 V CB 1.462 33.169 31.823 -0.193 0.000 0.988 28 V HN 0.379 nan 8.190 nan 0.000 0.471 29 A N 5.451 128.266 122.820 -0.008 0.000 2.409 29 A HA 0.627 4.936 4.320 -0.018 0.000 0.262 29 A C -0.364 177.222 177.584 0.003 0.000 1.113 29 A CA -0.203 51.832 52.037 -0.002 0.000 0.790 29 A CB 0.437 19.490 19.000 0.090 0.000 1.046 29 A HN 0.709 nan 8.150 nan 0.000 0.496 30 V N 4.580 124.444 119.914 -0.083 0.000 2.588 30 V HA 0.400 4.509 4.120 -0.018 0.000 0.304 30 V C -0.527 175.440 176.094 -0.212 0.000 1.042 30 V CA -0.557 61.698 62.300 -0.074 0.000 0.877 30 V CB 1.605 33.366 31.823 -0.104 0.000 0.996 30 V HN 0.964 nan 8.190 nan 0.000 0.425 31 H N 2.817 121.824 119.070 -0.105 0.000 2.529 31 H HA 0.637 5.182 4.556 -0.018 0.000 0.348 31 H C -1.183 173.964 175.328 -0.302 0.000 1.079 31 H CA -0.542 55.365 56.048 -0.235 0.000 1.198 31 H CB 2.614 32.233 29.762 -0.238 0.000 1.521 31 H HN 0.412 nan 8.280 nan 0.000 0.514 32 V N 4.405 124.141 119.914 -0.296 0.000 2.513 32 V HA 0.360 4.470 4.120 -0.018 0.000 0.299 32 V C -0.566 175.320 176.094 -0.346 0.000 1.035 32 V CA -0.615 61.610 62.300 -0.125 0.000 0.889 32 V CB 1.126 33.036 31.823 0.145 0.000 0.988 32 V HN 0.479 nan 8.190 nan 0.000 0.440 33 F N 2.566 122.624 119.950 0.180 0.000 2.577 33 F HA 0.732 5.248 4.527 -0.018 0.000 0.318 33 F C 0.122 176.041 175.800 0.199 0.000 1.065 33 F CA -0.789 57.343 58.000 0.219 0.000 0.929 33 F CB 1.991 41.067 39.000 0.127 0.000 1.237 33 F HN 0.326 nan 8.300 nan 0.000 0.468 34 R N 1.739 122.428 120.500 0.314 0.000 2.562 34 R HA 0.406 4.736 4.340 -0.018 0.000 0.298 34 R C -0.937 175.373 176.300 0.017 0.000 0.961 34 R CA -0.915 55.112 56.100 -0.121 0.000 0.881 34 R CB 1.519 31.523 30.300 -0.493 0.000 1.159 34 R HN 0.706 nan 8.270 nan 0.000 0.450 35 K N 2.725 122.991 120.400 -0.224 0.000 2.349 35 K HA 0.262 4.572 4.320 -0.018 0.000 0.288 35 K C -0.610 175.785 176.600 -0.340 0.000 1.058 35 K CA -0.132 55.853 56.287 -0.503 0.000 0.953 35 K CB 1.020 33.062 32.500 -0.763 0.000 0.997 35 K HN 0.673 nan 8.250 nan 0.000 0.477 36 A N 3.350 126.006 122.820 -0.273 0.000 2.272 36 A HA 0.420 4.729 4.320 -0.018 0.000 0.275 36 A C 1.100 178.570 177.584 -0.190 0.000 1.096 36 A CA 0.349 52.280 52.037 -0.177 0.000 0.822 36 A CB 0.564 19.497 19.000 -0.111 0.000 1.088 36 A HN 0.936 nan 8.150 nan 0.000 0.495 37 A N 0.100 122.840 122.820 -0.133 0.000 1.972 37 A HA -0.111 4.199 4.320 -0.018 0.000 0.219 37 A C 1.333 178.844 177.584 -0.122 0.000 1.169 37 A CA 1.985 53.950 52.037 -0.120 0.000 0.635 37 A CB -0.625 18.325 19.000 -0.084 0.000 0.810 37 A HN 0.882 nan 8.150 nan 0.000 0.446 38 D N -1.853 118.476 120.400 -0.117 0.000 2.324 38 D HA 0.051 4.680 4.640 -0.018 0.000 0.235 38 D C -0.248 175.960 176.300 -0.153 0.000 1.095 38 D CA 0.647 54.580 54.000 -0.112 0.000 0.871 38 D CB -0.309 40.441 40.800 -0.083 0.000 0.906 38 D HN 0.297 nan 8.370 nan 0.000 0.522 39 D N -0.691 119.577 120.400 -0.220 0.000 3.028 39 D HA -0.150 4.479 4.640 -0.018 0.000 0.207 39 D C -0.078 175.977 176.300 -0.408 0.000 1.100 39 D CA 1.451 55.262 54.000 -0.315 0.000 0.995 39 D CB -1.840 38.820 40.800 -0.234 0.000 1.108 39 D HN 0.593 nan 8.370 nan 0.000 0.421 40 T N -3.193 111.172 114.554 -0.315 0.000 2.874 40 T HA 0.492 4.831 4.350 -0.018 0.000 0.281 40 T C 0.208 174.694 174.700 -0.356 0.000 0.994 40 T CA -0.620 61.310 62.100 -0.284 0.000 1.015 40 T CB 1.106 69.910 68.868 -0.108 0.000 1.028 40 T HN 0.170 nan 8.240 nan 0.000 0.523 41 W N 1.589 122.846 121.300 -0.072 0.000 2.316 41 W HA 0.391 5.040 4.660 -0.018 0.000 0.308 41 W C 0.496 177.067 176.519 0.087 0.000 1.106 41 W CA -0.771 56.547 57.345 -0.047 0.000 1.262 41 W CB 0.692 30.008 29.460 -0.241 0.000 1.233 41 W HN 0.828 nan 8.180 nan 0.000 0.447 42 E N 4.405 124.843 120.200 0.396 0.000 2.191 42 E HA 0.476 4.815 4.350 -0.018 0.000 0.278 42 E C -2.528 174.359 176.600 0.477 0.000 0.972 42 E CA -2.575 54.040 56.400 0.358 0.000 0.804 42 E CB 1.471 31.288 29.700 0.195 0.000 1.110 42 E HN 0.031 nan 8.360 nan 0.000 0.394 43 P HA -0.066 nan 4.420 nan 0.000 0.264 43 P C -1.187 176.219 177.300 0.176 0.000 1.183 43 P CA 0.233 63.434 63.100 0.169 0.000 0.763 43 P CB 0.222 32.001 31.700 0.132 0.000 0.807 44 F N 2.912 122.814 119.950 -0.079 0.000 2.496 44 F HA 0.593 5.109 4.527 -0.018 0.000 0.274 44 F C -0.109 175.670 175.800 -0.036 0.000 0.924 44 F CA 0.558 58.564 58.000 0.010 0.000 1.147 44 F CB 0.412 39.489 39.000 0.127 0.000 0.969 44 F HN 0.390 nan 8.300 nan 0.000 0.749 45 A N -0.143 122.612 122.820 -0.107 0.000 2.597 45 A HA 0.666 4.975 4.320 -0.018 0.000 0.292 45 A C -1.144 176.316 177.584 -0.207 0.000 1.057 45 A CA 0.094 52.008 52.037 -0.205 0.000 0.674 45 A CB 0.642 19.519 19.000 -0.206 0.000 1.278 45 A HN 0.587 nan 8.150 nan 0.000 0.416 46 S N -0.650 114.906 115.700 -0.241 0.000 2.615 46 S HA 0.986 5.445 4.470 -0.018 0.000 0.269 46 S C -0.183 174.255 174.600 -0.270 0.000 1.161 46 S CA -0.022 57.969 58.200 -0.347 0.000 0.817 46 S CB 1.165 63.998 63.200 -0.612 0.000 1.131 46 S HN 2.694 nan 8.310 nan 0.000 0.467 47 G N 0.305 108.934 108.800 -0.285 0.000 2.340 47 G HA2 0.547 4.496 3.960 -0.018 0.000 0.299 47 G HA3 0.547 4.496 3.960 -0.018 0.000 0.299 47 G C -2.352 172.451 174.900 -0.161 0.000 1.291 47 G CA -0.873 44.116 45.100 -0.186 0.000 0.841 47 G HN 0.625 nan 8.290 nan 0.000 0.500 48 K N 1.022 121.359 120.400 -0.105 0.000 2.316 48 K HA 0.581 4.890 4.320 -0.018 0.000 0.251 48 K C 0.231 176.790 176.600 -0.068 0.000 0.934 48 K CA -0.508 55.733 56.287 -0.077 0.000 0.802 48 K CB 1.795 34.265 32.500 -0.050 0.000 1.171 48 K HN 0.907 nan 8.250 nan 0.000 0.426 49 T N -1.015 113.495 114.554 -0.073 0.000 2.932 49 T HA 0.086 4.426 4.350 -0.018 0.000 0.312 49 T C 0.915 175.591 174.700 -0.040 0.000 1.071 49 T CA -0.498 61.560 62.100 -0.070 0.000 1.128 49 T CB 0.536 69.344 68.868 -0.100 0.000 0.984 49 T HN 0.550 nan 8.240 nan 0.000 0.549 50 S N 1.450 117.137 115.700 -0.022 0.000 2.652 50 S HA 0.225 4.684 4.470 -0.018 0.000 0.267 50 S C 1.160 175.756 174.600 -0.006 0.000 1.201 50 S CA -0.833 57.364 58.200 -0.005 0.000 0.996 50 S CB 0.440 63.652 63.200 0.020 0.000 1.054 50 S HN 0.733 nan 8.310 nan 0.000 0.561 51 E N 0.715 120.915 120.200 -0.000 0.000 2.331 51 E HA -0.105 4.234 4.350 -0.018 0.000 0.199 51 E C 1.890 178.491 176.600 0.002 0.000 1.008 51 E CA 1.411 57.812 56.400 0.001 0.000 0.843 51 E CB -0.426 29.275 29.700 0.002 0.000 0.761 51 E HN 0.768 nan 8.360 nan 0.000 0.507 52 S N -1.353 114.350 115.700 0.005 0.000 2.575 52 S HA 0.244 4.703 4.470 -0.018 0.000 0.215 52 S C 1.470 176.066 174.600 -0.007 0.000 0.966 52 S CA 0.516 58.721 58.200 0.008 0.000 0.911 52 S CB 0.493 63.709 63.200 0.027 0.000 0.780 52 S HN 0.245 nan 8.310 nan 0.000 0.514 53 G N 0.652 109.436 108.800 -0.025 0.000 2.148 53 G HA2 -0.229 3.721 3.960 -0.018 0.000 0.254 53 G HA3 -0.229 3.721 3.960 -0.018 0.000 0.254 53 G C -0.300 174.555 174.900 -0.074 0.000 0.981 53 G CA 0.282 45.344 45.100 -0.063 0.000 0.670 53 G HN 0.627 nan 8.290 nan 0.000 0.528 54 E N -0.984 119.188 120.200 -0.046 0.000 2.221 54 E HA 0.701 5.041 4.350 -0.018 0.000 0.268 54 E C -0.996 175.549 176.600 -0.092 0.000 0.933 54 E CA -1.114 55.230 56.400 -0.092 0.000 0.809 54 E CB 2.288 31.974 29.700 -0.023 0.000 1.190 54 E HN 0.164 nan 8.360 nan 0.000 0.406 55 L N 2.879 123.975 121.223 -0.212 0.000 2.415 55 L HA 0.300 4.630 4.340 -0.018 0.000 0.268 55 L C -1.258 175.450 176.870 -0.270 0.000 0.984 55 L CA -0.299 54.445 54.840 -0.161 0.000 0.853 55 L CB 0.703 42.677 42.059 -0.142 0.000 1.215 55 L HN 0.563 nan 8.230 nan 0.000 0.419 56 H N 2.992 122.020 119.070 -0.071 0.000 2.615 56 H HA 0.583 5.128 4.556 -0.017 0.000 0.346 56 H C 0.731 176.013 175.328 -0.077 0.000 1.200 56 H CA 0.019 56.025 56.048 -0.070 0.000 1.264 56 H CB 1.984 31.712 29.762 -0.057 0.000 1.699 56 H HN 0.760 nan 8.280 nan 0.000 0.567 57 G N 0.785 109.616 108.800 0.051 0.000 2.148 57 G HA2 -0.264 3.685 3.960 -0.018 0.000 0.254 57 G HA3 -0.264 3.685 3.960 -0.018 0.000 0.254 57 G C 1.097 175.961 174.900 -0.060 0.000 0.981 57 G CA 0.550 45.646 45.100 -0.007 0.000 0.670 57 G HN 0.529 nan 8.290 nan 0.000 0.528 58 L N -0.902 120.269 121.223 -0.086 0.000 2.083 58 L HA 0.180 4.510 4.340 -0.018 0.000 0.209 58 L C 1.734 178.522 176.870 -0.136 0.000 1.083 58 L CA 2.028 56.799 54.840 -0.115 0.000 0.752 58 L CB -0.112 41.880 42.059 -0.111 0.000 0.899 58 L HN 0.471 nan 8.230 nan 0.000 0.433 59 T N -2.407 112.078 114.554 -0.114 0.000 2.671 59 T HA 0.432 4.771 4.350 -0.018 0.000 0.300 59 T C -0.957 173.718 174.700 -0.041 0.000 1.238 59 T CA -0.167 61.881 62.100 -0.086 0.000 1.020 59 T CB 1.649 70.536 68.868 0.032 0.000 1.503 59 T HN 0.163 nan 8.240 nan 0.000 0.497 60 T N -0.938 113.633 114.554 0.028 0.000 2.916 60 T HA 0.549 4.888 4.350 -0.018 0.000 0.292 60 T C 0.860 175.635 174.700 0.125 0.000 1.064 60 T CA -0.680 61.451 62.100 0.051 0.000 1.011 60 T CB 1.696 70.589 68.868 0.041 0.000 1.152 60 T HN 0.624 nan 8.240 nan 0.000 0.510 61 E N 0.419 120.688 120.200 0.115 0.000 2.118 61 E HA -0.190 4.149 4.350 -0.018 0.000 0.195 61 E C 1.833 178.534 176.600 0.169 0.000 0.992 61 E CA 1.520 58.016 56.400 0.161 0.000 0.804 61 E CB 0.017 29.789 29.700 0.119 0.000 0.741 61 E HN 0.734 nan 8.360 nan 0.000 0.458 62 E N 0.615 120.892 120.200 0.128 0.000 2.077 62 E HA -0.200 4.139 4.350 -0.018 0.000 0.193 62 E C 1.914 178.608 176.600 0.156 0.000 0.989 62 E CA 1.065 57.534 56.400 0.115 0.000 0.800 62 E CB -0.034 29.715 29.700 0.080 0.000 0.746 62 E HN 0.347 nan 8.360 nan 0.000 0.452 63 E N -0.151 120.169 120.200 0.199 0.000 2.230 63 E HA -0.057 4.283 4.350 -0.018 0.000 0.192 63 E C 0.404 177.284 176.600 0.468 0.000 0.987 63 E CA -0.025 56.542 56.400 0.279 0.000 0.841 63 E CB 0.090 29.918 29.700 0.214 0.000 0.783 63 E HN 0.043 nan 8.360 nan 0.000 0.481 64 F N 2.920 123.014 119.950 0.240 0.000 2.640 64 F HA 0.098 4.614 4.527 -0.019 0.000 0.354 64 F C 0.251 176.114 175.800 0.106 0.000 1.213 64 F CA -1.197 56.898 58.000 0.158 0.000 1.314 64 F CB -0.301 38.720 39.000 0.036 0.000 1.679 64 F HN -0.298 nan 8.300 nan 0.000 0.622 65 V N 0.118 120.068 119.914 0.060 0.000 3.264 65 V HA 0.319 4.428 4.120 -0.018 0.000 0.304 65 V C 0.495 176.513 176.094 -0.126 0.000 1.086 65 V CA -1.129 61.162 62.300 -0.016 0.000 1.090 65 V CB 0.612 32.456 31.823 0.036 0.000 1.112 65 V HN 0.420 nan 8.190 nan 0.000 0.472 66 E N 1.105 121.250 120.200 -0.091 0.000 2.442 66 E HA 0.463 4.802 4.350 -0.018 0.000 0.262 66 E C 0.377 176.911 176.600 -0.110 0.000 1.004 66 E CA 1.009 57.354 56.400 -0.092 0.000 0.928 66 E CB 0.529 30.202 29.700 -0.044 0.000 0.937 66 E HN 1.219 nan 8.360 nan 0.000 0.446 67 G N 1.523 110.249 108.800 -0.122 0.000 2.324 67 G HA2 0.196 4.145 3.960 -0.018 0.000 0.293 67 G HA3 0.196 4.145 3.960 -0.018 0.000 0.293 67 G C -1.341 173.378 174.900 -0.302 0.000 1.297 67 G CA -1.083 43.858 45.100 -0.265 0.000 0.853 67 G HN 0.391 nan 8.290 nan 0.000 0.535 68 I N 0.707 121.037 120.570 -0.400 0.000 2.353 68 I HA 0.497 4.657 4.170 -0.018 0.000 0.293 68 I C -0.781 175.079 176.117 -0.428 0.000 0.992 68 I CA -0.587 60.543 61.300 -0.283 0.000 1.268 68 I CB 1.185 39.105 38.000 -0.134 0.000 1.387 68 I HN 0.403 nan 8.210 nan 0.000 0.478 69 Y N 4.759 124.835 120.300 -0.373 0.000 2.524 69 Y HA 0.509 5.048 4.550 -0.019 0.000 0.344 69 Y C -0.094 175.608 175.900 -0.330 0.000 1.012 69 Y CA -0.891 56.988 58.100 -0.369 0.000 1.068 69 Y CB 1.939 39.983 38.460 -0.693 0.000 1.249 69 Y HN 0.382 nan 8.280 nan 0.000 0.468 70 K N 1.710 122.061 120.400 -0.083 0.000 2.426 70 K HA 0.702 5.011 4.320 -0.018 0.000 0.254 70 K C -2.130 174.495 176.600 0.042 0.000 0.936 70 K CA -0.609 55.540 56.287 -0.231 0.000 0.801 70 K CB 1.472 33.427 32.500 -0.908 0.000 1.139 70 K HN 0.534 nan 8.250 nan 0.000 0.424 71 V N 3.905 123.878 119.914 0.098 0.000 2.328 71 V HA 0.260 4.369 4.120 -0.018 0.000 0.278 71 V C -0.401 175.717 176.094 0.041 0.000 1.021 71 V CA -0.678 61.686 62.300 0.107 0.000 0.838 71 V CB 1.077 32.985 31.823 0.142 0.000 0.999 71 V HN 0.829 nan 8.190 nan 0.000 0.447 72 E N 5.105 125.337 120.200 0.054 0.000 2.151 72 E HA 0.589 4.928 4.350 -0.018 0.000 0.275 72 E C -1.162 175.435 176.600 -0.007 0.000 0.936 72 E CA -0.578 55.805 56.400 -0.028 0.000 0.777 72 E CB 1.271 30.946 29.700 -0.043 0.000 1.108 72 E HN 0.664 nan 8.360 nan 0.000 0.401 73 I N 3.974 124.517 120.570 -0.045 0.000 2.362 73 I HA 0.186 4.345 4.170 -0.018 0.000 0.289 73 I C -0.615 175.498 176.117 -0.006 0.000 0.994 73 I CA -0.868 60.403 61.300 -0.048 0.000 1.158 73 I CB 1.548 39.477 38.000 -0.118 0.000 1.315 73 I HN 0.426 nan 8.210 nan 0.000 0.451 74 D N 5.248 125.664 120.400 0.027 0.000 2.608 74 D HA 0.028 4.657 4.640 -0.018 0.000 0.224 74 D C 1.641 177.979 176.300 0.063 0.000 1.123 74 D CA 0.071 54.115 54.000 0.073 0.000 1.030 74 D CB 0.627 41.481 40.800 0.090 0.000 1.093 74 D HN 0.644 nan 8.370 nan 0.000 0.497 75 T N -1.574 113.022 114.554 0.069 0.000 2.821 75 T HA -0.203 4.136 4.350 -0.018 0.000 0.267 75 T C 1.755 176.596 174.700 0.236 0.000 1.046 75 T CA 0.717 62.876 62.100 0.099 0.000 1.139 75 T CB 0.171 69.126 68.868 0.146 0.000 0.871 75 T HN 0.197 nan 8.240 nan 0.000 0.454 76 K N 0.973 121.508 120.400 0.225 0.000 2.063 76 K HA -0.088 4.222 4.320 -0.018 0.000 0.208 76 K C 2.552 179.264 176.600 0.187 0.000 1.048 76 K CA 1.561 57.985 56.287 0.229 0.000 0.928 76 K CB -0.322 32.255 32.500 0.129 0.000 0.713 76 K HN 0.370 nan 8.250 nan 0.000 0.442 77 S N -0.038 115.740 115.700 0.130 0.000 2.402 77 S HA -0.150 4.309 4.470 -0.018 0.000 0.229 77 S C 1.525 176.166 174.600 0.067 0.000 1.021 77 S CA 1.030 59.284 58.200 0.089 0.000 0.974 77 S CB -0.421 62.822 63.200 0.073 0.000 0.800 77 S HN 0.418 nan 8.310 nan 0.000 0.484 78 Y N 1.031 121.284 120.300 -0.078 0.000 2.097 78 Y HA -0.209 4.330 4.550 -0.019 0.000 0.282 78 Y C 1.859 177.638 175.900 -0.203 0.000 1.152 78 Y CA 1.406 59.373 58.100 -0.222 0.000 1.136 78 Y CB -0.592 37.618 38.460 -0.416 0.000 0.975 78 Y HN 0.276 nan 8.280 nan 0.000 0.498 79 W N 0.684 122.004 121.300 0.033 0.000 2.358 79 W HA -0.123 4.529 4.660 -0.014 0.000 0.303 79 W C 2.431 178.907 176.519 -0.071 0.000 1.208 79 W CA 1.288 58.608 57.345 -0.042 0.000 1.274 79 W CB -0.233 29.273 29.460 0.077 0.000 1.138 79 W HN -0.094 nan 8.180 nan 0.000 0.515 80 K N 0.138 120.643 120.400 0.175 0.000 2.097 80 K HA -0.126 4.184 4.320 -0.018 0.000 0.206 80 K C 2.214 178.829 176.600 0.026 0.000 1.049 80 K CA 1.375 57.719 56.287 0.094 0.000 0.933 80 K CB -0.482 32.064 32.500 0.077 0.000 0.717 80 K HN 0.111 nan 8.250 nan 0.000 0.442 81 A N 0.858 123.656 122.820 -0.037 0.000 2.067 81 A HA -0.072 4.237 4.320 -0.018 0.000 0.219 81 A C 1.796 179.325 177.584 -0.091 0.000 1.158 81 A CA 1.074 53.067 52.037 -0.074 0.000 0.661 81 A CB -0.342 18.595 19.000 -0.105 0.000 0.801 81 A HN 0.183 nan 8.150 nan 0.000 0.452 82 L N -1.116 120.040 121.223 -0.112 0.000 2.591 82 L HA 0.213 4.542 4.340 -0.018 0.000 0.228 82 L C 1.504 178.390 176.870 0.027 0.000 1.133 82 L CA 0.428 55.230 54.840 -0.063 0.000 0.880 82 L CB -0.193 41.811 42.059 -0.091 0.000 1.033 82 L HN 0.532 nan 8.230 nan 0.000 0.450 83 G N 1.328 110.151 108.800 0.038 0.000 2.176 83 G HA2 -0.286 3.663 3.960 -0.018 0.000 0.252 83 G HA3 -0.286 3.663 3.960 -0.018 0.000 0.252 83 G C -0.041 174.904 174.900 0.076 0.000 1.024 83 G CA 0.025 45.155 45.100 0.050 0.000 0.755 83 G HN 0.326 nan 8.290 nan 0.000 0.507 84 I N 0.506 121.150 120.570 0.123 0.000 2.433 84 I HA 0.430 4.589 4.170 -0.018 0.000 0.292 84 I C 0.513 176.695 176.117 0.109 0.000 1.001 84 I CA -0.741 60.631 61.300 0.121 0.000 1.119 84 I CB 2.103 40.216 38.000 0.188 0.000 1.289 84 I HN 0.087 nan 8.210 nan 0.000 0.438 85 S N 7.445 123.181 115.700 0.061 0.000 2.448 85 S HA 0.429 4.888 4.470 -0.018 0.000 0.279 85 S C -2.197 172.383 174.600 -0.033 0.000 1.195 85 S CA -1.001 57.225 58.200 0.043 0.000 1.051 85 S CB 0.311 63.546 63.200 0.057 0.000 0.948 85 S HN 0.375 nan 8.310 nan 0.000 0.493 86 P HA 0.362 nan 4.420 nan 0.000 0.287 86 P C 0.221 177.307 177.300 -0.356 0.000 1.292 86 P CA -0.750 62.196 63.100 -0.256 0.000 0.879 86 P CB 0.852 32.533 31.700 -0.032 0.000 1.214 87 F N 0.352 119.844 119.950 -0.764 0.000 2.220 87 F HA 0.110 4.634 4.527 -0.004 0.000 0.290 87 F C 0.855 176.374 175.800 -0.469 0.000 1.080 87 F CA 0.957 58.462 58.000 -0.825 0.000 1.318 87 F CB -0.589 37.701 39.000 -1.183 0.000 1.063 87 F HN 0.275 nan 8.300 nan 0.000 0.498 88 H N 0.470 119.464 119.070 -0.126 0.000 2.505 88 H HA 0.175 4.718 4.556 -0.021 0.000 0.351 88 H C 1.231 176.461 175.328 -0.163 0.000 1.151 88 H CA -0.153 55.808 56.048 -0.145 0.000 1.339 88 H CB 0.739 30.594 29.762 0.154 0.000 1.483 88 H HN 0.049 nan 8.280 nan 0.000 0.558 89 E N 1.205 121.316 120.200 -0.148 0.000 2.106 89 E HA -0.074 4.266 4.350 -0.018 0.000 0.192 89 E C -0.063 176.493 176.600 -0.074 0.000 0.984 89 E CA 1.243 57.533 56.400 -0.182 0.000 0.806 89 E CB 0.053 29.544 29.700 -0.347 0.000 0.750 89 E HN 0.782 nan 8.360 nan 0.000 0.458 90 H N -3.220 115.886 119.070 0.060 0.000 2.917 90 H HA 0.654 5.200 4.556 -0.017 0.000 0.299 90 H C -1.353 173.917 175.328 -0.097 0.000 1.418 90 H CA -0.675 55.369 56.048 -0.006 0.000 1.138 90 H CB 0.760 30.507 29.762 -0.026 0.000 1.830 90 H HN 0.002 nan 8.280 nan 0.000 0.514 91 A N 0.660 123.449 122.820 -0.051 0.000 2.317 91 A HA 0.614 4.923 4.320 -0.018 0.000 0.327 91 A C -0.771 176.764 177.584 -0.081 0.000 1.178 91 A CA -0.776 51.030 52.037 -0.385 0.000 0.817 91 A CB 0.792 19.200 19.000 -0.988 0.000 1.189 91 A HN 0.569 nan 8.150 nan 0.000 0.489 92 E N 1.424 121.638 120.200 0.023 0.000 2.210 92 E HA 0.509 4.848 4.350 -0.018 0.000 0.266 92 E C -1.423 175.219 176.600 0.071 0.000 0.883 92 E CA -0.613 55.810 56.400 0.038 0.000 0.761 92 E CB 2.266 32.011 29.700 0.077 0.000 1.156 92 E HN 0.311 nan 8.360 nan 0.000 0.412 93 V N 2.641 122.599 119.914 0.072 0.000 2.443 93 V HA 0.343 4.453 4.120 -0.018 0.000 0.293 93 V C -0.358 175.870 176.094 0.224 0.000 1.021 93 V CA -0.820 61.574 62.300 0.157 0.000 0.848 93 V CB 1.846 33.760 31.823 0.152 0.000 0.998 93 V HN 0.399 nan 8.190 nan 0.000 0.424 94 V N 6.507 126.565 119.914 0.239 0.000 2.487 94 V HA 0.754 4.863 4.120 -0.018 0.000 0.298 94 V C -0.607 175.684 176.094 0.329 0.000 1.028 94 V CA -0.541 61.877 62.300 0.197 0.000 0.860 94 V CB 1.367 33.268 31.823 0.131 0.000 0.991 94 V HN 0.843 nan 8.190 nan 0.000 0.427 95 F N 1.092 121.132 119.950 0.151 0.000 2.713 95 F HA 0.775 5.291 4.527 -0.019 0.000 0.311 95 F C -0.556 175.335 175.800 0.151 0.000 1.141 95 F CA -0.845 57.239 58.000 0.140 0.000 0.939 95 F CB 1.494 40.573 39.000 0.132 0.000 1.325 95 F HN 0.232 nan 8.300 nan 0.000 0.453 96 T N 2.142 116.836 114.554 0.234 0.000 2.767 96 T HA 0.697 5.037 4.350 -0.018 0.000 0.288 96 T C -0.080 174.765 174.700 0.241 0.000 0.963 96 T CA -0.224 61.946 62.100 0.116 0.000 1.019 96 T CB 1.187 70.111 68.868 0.094 0.000 0.923 96 T HN 0.911 nan 8.240 nan 0.000 0.468 97 A N 4.512 127.373 122.820 0.069 0.000 2.362 97 A HA 0.533 4.843 4.320 -0.018 0.000 0.276 97 A C 0.180 177.799 177.584 0.058 0.000 1.153 97 A CA -0.611 51.402 52.037 -0.039 0.000 0.813 97 A CB 0.126 18.751 19.000 -0.625 0.000 1.081 97 A HN 0.794 nan 8.150 nan 0.000 0.507 98 N N 2.228 121.053 118.700 0.208 0.000 2.399 98 N HA 0.153 4.882 4.740 -0.018 0.000 0.284 98 N C -0.782 174.824 175.510 0.161 0.000 1.025 98 N CA -0.504 52.635 53.050 0.149 0.000 0.885 98 N CB 2.042 40.616 38.487 0.146 0.000 1.339 98 N HN 0.568 nan 8.380 nan 0.000 0.487 99 D N 0.265 120.723 120.400 0.098 0.000 2.264 99 D HA -0.087 4.543 4.640 -0.018 0.000 0.208 99 D C 1.233 177.578 176.300 0.076 0.000 0.966 99 D CA 1.285 55.341 54.000 0.093 0.000 0.864 99 D CB 0.191 41.028 40.800 0.062 0.000 0.933 99 D HN 0.475 nan 8.370 nan 0.000 0.499 100 S N -0.746 114.992 115.700 0.063 0.000 2.631 100 S HA 0.299 4.758 4.470 -0.018 0.000 0.217 100 S C 1.004 175.626 174.600 0.037 0.000 0.958 100 S CA -0.294 57.932 58.200 0.044 0.000 0.920 100 S CB 0.444 63.665 63.200 0.035 0.000 0.776 100 S HN 0.167 nan 8.310 nan 0.000 0.517 101 G N 1.619 110.447 108.800 0.046 0.000 2.601 101 G HA2 0.640 4.590 3.960 -0.018 0.000 0.317 101 G HA3 0.640 4.590 3.960 -0.018 0.000 0.317 101 G C -3.089 171.791 174.900 -0.034 0.000 1.246 101 G CA -2.211 42.892 45.100 0.004 0.000 1.012 101 G HN 0.093 nan 8.290 nan 0.000 0.494 102 P HA 0.113 nan 4.420 nan 0.000 0.270 102 P C 0.430 177.626 177.300 -0.173 0.000 1.227 102 P CA -0.204 62.825 63.100 -0.118 0.000 0.788 102 P CB 0.630 32.245 31.700 -0.141 0.000 0.926 103 R N 0.654 121.099 120.500 -0.091 0.000 2.290 103 R HA 0.152 4.481 4.340 -0.018 0.000 0.197 103 R C 0.384 176.711 176.300 0.044 0.000 0.913 103 R CA 0.503 56.614 56.100 0.019 0.000 1.040 103 R CB 0.030 30.363 30.300 0.054 0.000 0.992 103 R HN 0.492 nan 8.270 nan 0.000 0.500 104 R N 0.512 120.957 120.500 -0.092 0.000 2.437 104 R HA 0.367 4.696 4.340 -0.018 0.000 0.310 104 R C -1.331 174.884 176.300 -0.141 0.000 0.955 104 R CA -0.583 55.508 56.100 -0.015 0.000 0.851 104 R CB 1.506 31.796 30.300 -0.017 0.000 1.161 104 R HN -0.095 nan 8.270 nan 0.000 0.446 105 Y N 0.697 120.970 120.300 -0.045 0.000 2.328 105 Y HA 0.305 4.844 4.550 -0.019 0.000 0.337 105 Y C 0.237 176.053 175.900 -0.139 0.000 0.966 105 Y CA -0.624 57.420 58.100 -0.092 0.000 1.136 105 Y CB 2.310 40.719 38.460 -0.086 0.000 1.170 105 Y HN 0.404 nan 8.280 nan 0.000 0.470 106 T N 5.354 119.896 114.554 -0.020 0.000 2.770 106 T HA 0.456 4.795 4.350 -0.018 0.000 0.283 106 T C -0.337 174.312 174.700 -0.086 0.000 0.988 106 T CA -0.523 61.538 62.100 -0.065 0.000 0.957 106 T CB 0.358 69.186 68.868 -0.067 0.000 0.930 106 T HN 0.263 nan 8.240 nan 0.000 0.443 107 I N 3.609 124.116 120.570 -0.106 0.000 2.297 107 I HA 0.491 4.650 4.170 -0.018 0.000 0.291 107 I C 0.554 176.622 176.117 -0.082 0.000 1.033 107 I CA -0.849 60.386 61.300 -0.109 0.000 1.253 107 I CB 0.208 38.140 38.000 -0.113 0.000 1.396 107 I HN 0.634 nan 8.210 nan 0.000 0.476 108 A N 5.702 128.486 122.820 -0.060 0.000 2.324 108 A HA 0.923 5.233 4.320 -0.018 0.000 0.330 108 A C -0.260 177.309 177.584 -0.024 0.000 1.165 108 A CA -0.470 51.539 52.037 -0.047 0.000 0.813 108 A CB 1.358 20.337 19.000 -0.035 0.000 1.197 108 A HN 0.794 nan 8.150 nan 0.000 0.484 109 A N 1.174 123.976 122.820 -0.030 0.000 2.449 109 A HA 0.680 4.990 4.320 -0.018 0.000 0.302 109 A C -1.417 176.172 177.584 0.008 0.000 1.048 109 A CA -0.413 51.623 52.037 -0.002 0.000 0.708 109 A CB 1.288 20.255 19.000 -0.054 0.000 1.274 109 A HN 1.567 nan 8.150 nan 0.000 0.410 110 L N 2.937 124.204 121.223 0.073 0.000 2.343 110 L HA 0.673 5.002 4.340 -0.018 0.000 0.278 110 L C -1.365 175.609 176.870 0.173 0.000 0.996 110 L CA -0.221 54.674 54.840 0.092 0.000 0.831 110 L CB 0.974 43.086 42.059 0.088 0.000 1.232 110 L HN 0.618 nan 8.230 nan 0.000 0.413 111 L N 4.324 125.663 121.223 0.195 0.000 2.307 111 L HA 0.694 5.023 4.340 -0.018 0.000 0.284 111 L C -0.034 177.171 176.870 0.558 0.000 1.023 111 L CA -0.342 54.722 54.840 0.374 0.000 0.810 111 L CB 1.707 43.942 42.059 0.294 0.000 1.231 111 L HN 0.620 nan 8.230 nan 0.000 0.423 112 S N 2.087 118.088 115.700 0.501 0.000 2.634 112 S HA 0.463 4.922 4.470 -0.018 0.000 0.296 112 S C -2.049 172.526 174.600 -0.042 0.000 1.104 112 S CA -1.048 57.312 58.200 0.266 0.000 0.920 112 S CB 2.329 65.616 63.200 0.146 0.000 1.111 112 S HN 0.352 nan 8.310 nan 0.000 0.493 113 P HA -0.056 nan 4.420 nan 0.000 0.216 113 P C 0.078 177.259 177.300 -0.199 0.000 1.150 113 P CA 1.422 64.080 63.100 -0.736 0.000 0.837 113 P CB 0.051 31.426 31.700 -0.543 0.000 0.786 114 Y N -1.457 118.795 120.300 -0.081 0.000 2.612 114 Y HA 0.313 4.851 4.550 -0.019 0.000 0.250 114 Y C 0.673 176.623 175.900 0.083 0.000 1.175 114 Y CA -0.213 57.867 58.100 -0.033 0.000 1.205 114 Y CB 0.223 38.579 38.460 -0.173 0.000 1.201 114 Y HN -0.092 nan 8.280 nan 0.000 0.532 115 S N -0.479 115.411 115.700 0.316 0.000 2.547 115 S HA 0.700 5.159 4.470 -0.018 0.000 0.270 115 S C -1.428 173.336 174.600 0.274 0.000 1.150 115 S CA -0.742 57.600 58.200 0.236 0.000 0.850 115 S CB 1.539 64.802 63.200 0.104 0.000 1.118 115 S HN 0.213 nan 8.310 nan 0.000 0.461 116 Y N -1.045 119.306 120.300 0.085 0.000 2.571 116 Y HA 0.877 5.421 4.550 -0.009 0.000 0.341 116 Y C -0.997 174.919 175.900 0.026 0.000 1.076 116 Y CA -0.948 57.182 58.100 0.051 0.000 1.029 116 Y CB 1.150 39.616 38.460 0.010 0.000 1.308 116 Y HN 0.722 nan 8.280 nan 0.000 0.461 117 S N 1.023 116.853 115.700 0.217 0.000 2.566 117 S HA 0.772 5.232 4.470 -0.018 0.000 0.298 117 S C -1.088 173.632 174.600 0.200 0.000 1.083 117 S CA -0.822 57.459 58.200 0.135 0.000 0.978 117 S CB 1.973 65.210 63.200 0.062 0.000 1.073 117 S HN 0.847 nan 8.310 nan 0.000 0.491 118 T N 1.578 116.221 114.554 0.149 0.000 2.912 118 T HA 0.742 5.082 4.350 -0.018 0.000 0.299 118 T C -1.230 173.504 174.700 0.056 0.000 1.052 118 T CA -0.465 61.700 62.100 0.108 0.000 0.996 118 T CB 1.276 70.227 68.868 0.138 0.000 1.070 118 T HN 0.800 nan 8.240 nan 0.000 0.465 119 T N 0.970 115.537 114.554 0.022 0.000 2.893 119 T HA 0.827 5.167 4.350 -0.018 0.000 0.293 119 T C -0.593 174.090 174.700 -0.029 0.000 1.027 119 T CA -0.886 61.215 62.100 0.001 0.000 0.988 119 T CB 1.659 70.527 68.868 0.000 0.000 1.043 119 T HN 0.838 nan 8.240 nan 0.000 0.461 120 A N 2.259 125.055 122.820 -0.040 0.000 2.288 120 A HA 0.728 5.038 4.320 -0.018 0.000 0.320 120 A C -0.410 177.137 177.584 -0.062 0.000 1.217 120 A CA -0.799 51.194 52.037 -0.073 0.000 0.840 120 A CB 0.913 19.858 19.000 -0.092 0.000 1.179 120 A HN 0.929 nan 8.150 nan 0.000 0.504 121 V N 3.585 123.456 119.914 -0.072 0.000 2.334 121 V HA 0.394 4.504 4.120 -0.018 0.000 0.281 121 V C -0.427 175.599 176.094 -0.113 0.000 1.016 121 V CA -0.483 61.773 62.300 -0.074 0.000 0.832 121 V CB 1.159 32.948 31.823 -0.057 0.000 0.999 121 V HN 0.597 nan 8.190 nan 0.000 0.439 122 V N 4.841 124.667 119.914 -0.146 0.000 2.378 122 V HA 0.704 4.813 4.120 -0.018 0.000 0.288 122 V C 0.309 176.287 176.094 -0.192 0.000 1.016 122 V CA -0.210 61.934 62.300 -0.260 0.000 0.840 122 V CB 1.650 33.271 31.823 -0.336 0.000 0.994 122 V HN 1.021 nan 8.190 nan 0.000 0.431 123 T N 1.218 115.664 114.554 -0.181 0.000 2.887 123 T HA 0.595 4.934 4.350 -0.018 0.000 0.292 123 T C -0.517 174.126 174.700 -0.095 0.000 1.087 123 T CA -0.916 61.118 62.100 -0.110 0.000 1.009 123 T CB 2.332 71.157 68.868 -0.072 0.000 1.203 123 T HN 0.360 nan 8.240 nan 0.000 0.518 124 N N 0.000 118.664 118.700 -0.059 0.000 1.763 124 N HA 0.000 4.729 4.740 -0.018 0.000 0.220 124 N CA 0.000 53.029 53.050 -0.036 0.000 0.885 124 N CB 0.000 38.471 38.487 -0.026 0.000 1.341 124 N HN 0.000 nan 8.380 nan 0.000 0.667