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 2qgc_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 0.000 177.240 177.300 -0.100 0.000 1.155 11 P CA 0.000 63.102 63.100 0.004 0.000 0.800 11 P CB 0.000 31.762 31.700 0.104 0.000 0.726 12 L N 1.429 122.495 121.223 -0.261 0.000 2.406 12 L HA 0.766 5.095 4.340 -0.018 0.000 0.272 12 L C -1.056 175.693 176.870 -0.201 0.000 0.980 12 L CA -0.371 54.285 54.840 -0.307 0.000 0.831 12 L CB 2.145 43.837 42.059 -0.612 0.000 1.253 12 L HN -0.012 nan 8.230 nan 0.000 0.406 13 M N 5.058 124.557 119.600 -0.170 0.000 2.464 13 M HA 0.609 5.078 4.480 -0.018 0.000 0.308 13 M C -1.752 174.428 176.300 -0.200 0.000 1.127 13 M CA -0.625 54.535 55.300 -0.235 0.000 0.913 13 M CB 2.242 34.695 32.600 -0.246 0.000 1.689 13 M HN 0.366 nan 8.290 nan 0.000 0.445 14 V N 3.999 123.780 119.914 -0.222 0.000 2.540 14 V HA 0.539 4.648 4.120 -0.018 0.000 0.302 14 V C -0.608 175.382 176.094 -0.173 0.000 1.035 14 V CA -0.826 61.377 62.300 -0.163 0.000 0.873 14 V CB 2.098 33.843 31.823 -0.130 0.000 0.992 14 V HN 0.822 nan 8.190 nan 0.000 0.428 15 K N 3.516 123.836 120.400 -0.134 0.000 2.426 15 K HA 0.803 5.112 4.320 -0.018 0.000 0.254 15 K C -1.781 174.757 176.600 -0.104 0.000 0.936 15 K CA -0.462 55.756 56.287 -0.115 0.000 0.801 15 K CB 2.102 34.548 32.500 -0.091 0.000 1.139 15 K HN 0.482 nan 8.250 nan 0.000 0.424 16 V N 5.637 125.480 119.914 -0.118 0.000 2.588 16 V HA 0.501 4.610 4.120 -0.018 0.000 0.304 16 V C -0.657 175.354 176.094 -0.139 0.000 1.042 16 V CA -0.866 61.346 62.300 -0.147 0.000 0.877 16 V CB 1.447 33.138 31.823 -0.220 0.000 0.996 16 V HN 0.708 nan 8.190 nan 0.000 0.425 17 L N 3.051 124.212 121.223 -0.104 0.000 2.341 17 L HA 0.679 5.008 4.340 -0.018 0.000 0.267 17 L C -0.903 175.945 176.870 -0.037 0.000 1.009 17 L CA -0.590 54.215 54.840 -0.058 0.000 0.819 17 L CB 2.364 44.419 42.059 -0.007 0.000 1.323 17 L HN 0.572 nan 8.230 nan 0.000 0.425 18 D N 0.984 121.394 120.400 0.018 0.000 2.381 18 D HA 0.397 5.026 4.640 -0.018 0.000 0.235 18 D C 0.290 176.705 176.300 0.191 0.000 1.068 18 D CA -0.374 53.704 54.000 0.130 0.000 0.832 18 D CB 2.273 43.161 40.800 0.148 0.000 1.101 18 D HN 0.595 nan 8.370 nan 0.000 0.515 19 A N 3.270 126.245 122.820 0.258 0.000 2.169 19 A HA 0.060 4.369 4.320 -0.018 0.000 0.212 19 A C 1.831 179.535 177.584 0.200 0.000 1.153 19 A CA 0.426 52.582 52.037 0.199 0.000 0.756 19 A CB 0.149 19.259 19.000 0.184 0.000 0.813 19 A HN 0.474 nan 8.150 nan 0.000 0.471 20 V N -0.338 119.750 119.914 0.290 0.000 2.379 20 V HA -0.083 4.026 4.120 -0.018 0.000 0.243 20 V C 2.344 178.548 176.094 0.184 0.000 1.035 20 V CA 1.666 64.109 62.300 0.238 0.000 1.035 20 V CB -0.537 31.481 31.823 0.325 0.000 0.673 20 V HN 0.510 nan 8.190 nan 0.000 0.457 21 R N 0.008 120.628 120.500 0.201 0.000 2.290 21 R HA 0.280 4.609 4.340 -0.018 0.000 0.197 21 R C 1.311 177.674 176.300 0.104 0.000 0.913 21 R CA 0.644 56.827 56.100 0.138 0.000 1.040 21 R CB 0.373 30.756 30.300 0.138 0.000 0.992 21 R HN 0.535 nan 8.270 nan 0.000 0.500 22 G N 2.315 111.180 108.800 0.108 0.000 2.324 22 G HA2 -0.272 3.677 3.960 -0.018 0.000 0.292 22 G HA3 -0.272 3.677 3.960 -0.018 0.000 0.292 22 G C -0.176 174.762 174.900 0.063 0.000 1.079 22 G CA 0.550 45.697 45.100 0.077 0.000 1.026 22 G HN 0.449 nan 8.290 nan 0.000 0.506 23 S N -1.503 114.236 115.700 0.066 0.000 2.625 23 S HA 0.879 5.338 4.470 -0.018 0.000 0.271 23 S C -3.115 171.503 174.600 0.030 0.000 1.161 23 S CA -1.349 56.881 58.200 0.049 0.000 0.820 23 S CB 2.814 66.051 63.200 0.062 0.000 1.137 23 S HN 0.137 nan 8.310 nan 0.000 0.470 24 P HA 0.355 nan 4.420 nan 0.000 0.268 24 P C -0.964 176.315 177.300 -0.034 0.000 1.208 24 P CA -0.124 62.965 63.100 -0.019 0.000 0.777 24 P CB 0.215 31.907 31.700 -0.013 0.000 0.875 25 A N 3.797 126.536 122.820 -0.135 0.000 2.294 25 A HA 0.437 4.747 4.320 -0.018 0.000 0.316 25 A C 0.079 177.554 177.584 -0.183 0.000 1.359 25 A CA -0.512 51.346 52.037 -0.300 0.000 0.956 25 A CB -0.788 17.762 19.000 -0.749 0.000 1.155 25 A HN 0.442 nan 8.150 nan 0.000 0.544 26 I N 2.007 122.580 120.570 0.006 0.000 2.488 26 I HA 0.222 4.381 4.170 -0.018 0.000 0.299 26 I C 0.220 176.367 176.117 0.049 0.000 0.984 26 I CA -0.560 60.750 61.300 0.017 0.000 1.250 26 I CB 0.850 38.872 38.000 0.037 0.000 1.389 26 I HN 0.718 nan 8.210 nan 0.000 0.488 27 N N 2.174 120.878 118.700 0.006 0.000 2.747 27 N HA -0.132 4.597 4.740 -0.018 0.000 0.249 27 N C -0.778 174.743 175.510 0.019 0.000 1.107 27 N CA 0.355 53.412 53.050 0.012 0.000 0.707 27 N CB -1.209 37.294 38.487 0.026 0.000 1.054 27 N HN 0.265 nan 8.380 nan 0.000 0.555 28 V N 0.543 120.436 119.914 -0.035 0.000 2.461 28 V HA 0.541 4.650 4.120 -0.018 0.000 0.275 28 V C 1.101 177.160 176.094 -0.058 0.000 1.047 28 V CA -0.707 61.555 62.300 -0.064 0.000 0.955 28 V CB 1.475 33.166 31.823 -0.219 0.000 0.988 28 V HN 0.379 nan 8.190 nan 0.000 0.471 29 A N 5.397 128.207 122.820 -0.017 0.000 2.440 29 A HA 0.612 4.921 4.320 -0.018 0.000 0.251 29 A C -0.354 177.220 177.584 -0.018 0.000 1.089 29 A CA -0.170 51.856 52.037 -0.018 0.000 0.779 29 A CB 0.410 19.453 19.000 0.071 0.000 1.022 29 A HN 0.725 nan 8.150 nan 0.000 0.492 30 V N 4.594 124.444 119.914 -0.106 0.000 2.577 30 V HA 0.373 4.482 4.120 -0.018 0.000 0.303 30 V C -0.590 175.362 176.094 -0.237 0.000 1.042 30 V CA -0.565 61.679 62.300 -0.094 0.000 0.872 30 V CB 1.600 33.355 31.823 -0.113 0.000 0.998 30 V HN 0.964 nan 8.190 nan 0.000 0.423 31 H N 2.931 121.931 119.070 -0.116 0.000 2.529 31 H HA 0.629 5.174 4.556 -0.018 0.000 0.348 31 H C -1.094 174.045 175.328 -0.316 0.000 1.079 31 H CA -0.518 55.376 56.048 -0.257 0.000 1.198 31 H CB 2.588 32.191 29.762 -0.266 0.000 1.521 31 H HN 0.412 nan 8.280 nan 0.000 0.514 32 V N 4.663 124.401 119.914 -0.293 0.000 2.513 32 V HA 0.349 4.458 4.120 -0.018 0.000 0.299 32 V C -0.506 175.416 176.094 -0.287 0.000 1.035 32 V CA -0.580 61.662 62.300 -0.098 0.000 0.889 32 V CB 1.012 32.935 31.823 0.167 0.000 0.988 32 V HN 0.480 nan 8.190 nan 0.000 0.440 33 F N 2.627 122.690 119.950 0.188 0.000 2.577 33 F HA 0.740 5.256 4.527 -0.018 0.000 0.318 33 F C 0.120 176.043 175.800 0.205 0.000 1.065 33 F CA -0.814 57.322 58.000 0.227 0.000 0.929 33 F CB 2.005 41.083 39.000 0.130 0.000 1.237 33 F HN 0.326 nan 8.300 nan 0.000 0.468 34 R N 1.687 122.393 120.500 0.342 0.000 2.599 34 R HA 0.406 4.735 4.340 -0.018 0.000 0.295 34 R C -1.014 175.301 176.300 0.025 0.000 0.963 34 R CA -0.913 55.123 56.100 -0.105 0.000 0.883 34 R CB 1.632 31.620 30.300 -0.520 0.000 1.171 34 R HN 0.715 nan 8.270 nan 0.000 0.450 35 K N 2.563 122.836 120.400 -0.212 0.000 2.379 35 K HA 0.267 4.576 4.320 -0.018 0.000 0.284 35 K C -0.623 175.778 176.600 -0.333 0.000 1.044 35 K CA -0.080 55.908 56.287 -0.497 0.000 0.974 35 K CB 1.049 33.109 32.500 -0.733 0.000 0.962 35 K HN 0.663 nan 8.250 nan 0.000 0.474 36 A N 3.219 125.873 122.820 -0.277 0.000 2.257 36 A HA 0.466 4.775 4.320 -0.018 0.000 0.289 36 A C 1.079 178.549 177.584 -0.189 0.000 1.095 36 A CA 0.268 52.199 52.037 -0.176 0.000 0.836 36 A CB 0.650 19.582 19.000 -0.113 0.000 1.111 36 A HN 0.923 nan 8.150 nan 0.000 0.497 37 A N 0.074 122.815 122.820 -0.131 0.000 1.978 37 A HA -0.144 4.165 4.320 -0.018 0.000 0.220 37 A C 1.312 178.824 177.584 -0.121 0.000 1.170 37 A CA 2.149 54.116 52.037 -0.117 0.000 0.636 37 A CB -0.654 18.297 19.000 -0.081 0.000 0.810 37 A HN 0.878 nan 8.150 nan 0.000 0.448 38 D N -2.265 118.063 120.400 -0.119 0.000 2.328 38 D HA 0.081 4.710 4.640 -0.018 0.000 0.226 38 D C -0.208 175.998 176.300 -0.155 0.000 1.066 38 D CA 0.616 54.548 54.000 -0.113 0.000 0.861 38 D CB -0.215 40.534 40.800 -0.084 0.000 0.912 38 D HN 0.307 nan 8.370 nan 0.000 0.521 39 D N -0.605 119.661 120.400 -0.223 0.000 3.006 39 D HA -0.147 4.483 4.640 -0.018 0.000 0.205 39 D C -0.087 175.960 176.300 -0.421 0.000 1.075 39 D CA 1.423 55.231 54.000 -0.320 0.000 1.000 39 D CB -1.895 38.763 40.800 -0.237 0.000 1.097 39 D HN 0.579 nan 8.370 nan 0.000 0.426 40 T N -2.955 111.405 114.554 -0.324 0.000 2.874 40 T HA 0.457 4.796 4.350 -0.018 0.000 0.281 40 T C 0.232 174.708 174.700 -0.372 0.000 0.994 40 T CA -0.578 61.343 62.100 -0.298 0.000 1.015 40 T CB 1.032 69.830 68.868 -0.117 0.000 1.028 40 T HN 0.165 nan 8.240 nan 0.000 0.523 41 W N 1.804 123.054 121.300 -0.083 0.000 2.342 41 W HA 0.364 5.013 4.660 -0.018 0.000 0.310 41 W C 0.508 177.075 176.519 0.080 0.000 1.128 41 W CA -0.831 56.476 57.345 -0.062 0.000 1.322 41 W CB 0.529 29.824 29.460 -0.276 0.000 1.251 41 W HN 0.806 nan 8.180 nan 0.000 0.439 42 E N 4.388 124.816 120.200 0.379 0.000 2.227 42 E HA 0.410 4.749 4.350 -0.018 0.000 0.282 42 E C -2.464 174.432 176.600 0.494 0.000 1.015 42 E CA -2.468 54.143 56.400 0.350 0.000 0.823 42 E CB 1.070 30.887 29.700 0.195 0.000 1.081 42 E HN 0.052 nan 8.360 nan 0.000 0.396 43 P HA -0.092 nan 4.420 nan 0.000 0.264 43 P C -1.197 176.217 177.300 0.190 0.000 1.183 43 P CA 0.262 63.482 63.100 0.201 0.000 0.763 43 P CB 0.218 32.005 31.700 0.145 0.000 0.807 44 F N 3.116 123.024 119.950 -0.069 0.000 2.496 44 F HA 0.589 5.105 4.527 -0.018 0.000 0.274 44 F C -0.141 175.641 175.800 -0.030 0.000 0.924 44 F CA 0.520 58.532 58.000 0.020 0.000 1.147 44 F CB 0.396 39.481 39.000 0.141 0.000 0.969 44 F HN 0.373 nan 8.300 nan 0.000 0.749 45 A N -0.041 122.711 122.820 -0.115 0.000 2.605 45 A HA 0.676 4.985 4.320 -0.018 0.000 0.294 45 A C -1.091 176.369 177.584 -0.207 0.000 1.062 45 A CA 0.129 52.044 52.037 -0.205 0.000 0.682 45 A CB 0.758 19.627 19.000 -0.220 0.000 1.278 45 A HN 0.566 nan 8.150 nan 0.000 0.410 46 S N -0.315 115.241 115.700 -0.240 0.000 2.615 46 S HA 0.987 5.446 4.470 -0.018 0.000 0.269 46 S C -0.186 174.255 174.600 -0.265 0.000 1.161 46 S CA -0.049 57.947 58.200 -0.339 0.000 0.817 46 S CB 1.170 64.025 63.200 -0.575 0.000 1.131 46 S HN 2.677 nan 8.310 nan 0.000 0.467 47 G N 0.300 108.930 108.800 -0.283 0.000 2.340 47 G HA2 0.540 4.489 3.960 -0.018 0.000 0.299 47 G HA3 0.540 4.489 3.960 -0.018 0.000 0.299 47 G C -2.371 172.430 174.900 -0.165 0.000 1.291 47 G CA -0.858 44.130 45.100 -0.187 0.000 0.841 47 G HN 0.621 nan 8.290 nan 0.000 0.500 48 K N 1.075 121.410 120.400 -0.108 0.000 2.324 48 K HA 0.581 4.890 4.320 -0.018 0.000 0.253 48 K C 0.261 176.820 176.600 -0.069 0.000 0.932 48 K CA -0.496 55.742 56.287 -0.081 0.000 0.799 48 K CB 1.756 34.224 32.500 -0.053 0.000 1.154 48 K HN 0.929 nan 8.250 nan 0.000 0.425 49 T N -0.896 113.613 114.554 -0.074 0.000 2.932 49 T HA 0.071 4.410 4.350 -0.018 0.000 0.312 49 T C 0.925 175.602 174.700 -0.038 0.000 1.071 49 T CA -0.454 61.605 62.100 -0.068 0.000 1.128 49 T CB 0.462 69.271 68.868 -0.099 0.000 0.984 49 T HN 0.547 nan 8.240 nan 0.000 0.549 50 S N 1.608 117.297 115.700 -0.019 0.000 2.652 50 S HA 0.213 4.672 4.470 -0.018 0.000 0.267 50 S C 1.152 175.749 174.600 -0.005 0.000 1.201 50 S CA -0.832 57.367 58.200 -0.003 0.000 0.996 50 S CB 0.410 63.624 63.200 0.022 0.000 1.054 50 S HN 0.737 nan 8.310 nan 0.000 0.561 51 E N 0.740 120.940 120.200 -0.000 0.000 2.331 51 E HA -0.090 4.249 4.350 -0.018 0.000 0.199 51 E C 1.843 178.444 176.600 0.003 0.000 1.008 51 E CA 1.350 57.751 56.400 0.002 0.000 0.843 51 E CB -0.443 29.258 29.700 0.001 0.000 0.761 51 E HN 0.768 nan 8.360 nan 0.000 0.507 52 S N -1.254 114.450 115.700 0.007 0.000 2.577 52 S HA 0.273 4.732 4.470 -0.018 0.000 0.219 52 S C 1.441 176.039 174.600 -0.003 0.000 0.962 52 S CA 0.425 58.630 58.200 0.010 0.000 0.921 52 S CB 0.444 63.660 63.200 0.027 0.000 0.789 52 S HN 0.239 nan 8.310 nan 0.000 0.497 53 G N 0.572 109.359 108.800 -0.022 0.000 2.143 53 G HA2 -0.234 3.715 3.960 -0.018 0.000 0.248 53 G HA3 -0.234 3.715 3.960 -0.018 0.000 0.248 53 G C -0.296 174.563 174.900 -0.068 0.000 0.991 53 G CA 0.268 45.333 45.100 -0.059 0.000 0.689 53 G HN 0.618 nan 8.290 nan 0.000 0.522 54 E N -1.044 119.136 120.200 -0.034 0.000 2.244 54 E HA 0.698 5.037 4.350 -0.018 0.000 0.266 54 E C -0.961 175.600 176.600 -0.065 0.000 0.914 54 E CA -1.092 55.267 56.400 -0.069 0.000 0.794 54 E CB 2.226 31.945 29.700 0.030 0.000 1.210 54 E HN 0.187 nan 8.360 nan 0.000 0.414 55 L N 3.016 124.126 121.223 -0.188 0.000 2.406 55 L HA 0.318 4.647 4.340 -0.018 0.000 0.270 55 L C -1.319 175.402 176.870 -0.249 0.000 0.982 55 L CA -0.265 54.492 54.840 -0.139 0.000 0.843 55 L CB 0.789 42.770 42.059 -0.130 0.000 1.225 55 L HN 0.571 nan 8.230 nan 0.000 0.412 56 H N 3.081 122.108 119.070 -0.071 0.000 2.676 56 H HA 0.578 5.124 4.556 -0.018 0.000 0.352 56 H C 0.690 175.973 175.328 -0.076 0.000 1.193 56 H CA -0.064 55.943 56.048 -0.069 0.000 1.243 56 H CB 2.028 31.757 29.762 -0.056 0.000 1.751 56 H HN 0.783 nan 8.280 nan 0.000 0.567 57 G N 0.822 109.652 108.800 0.050 0.000 2.143 57 G HA2 -0.263 3.686 3.960 -0.018 0.000 0.248 57 G HA3 -0.263 3.686 3.960 -0.018 0.000 0.248 57 G C 1.048 175.912 174.900 -0.059 0.000 0.991 57 G CA 0.541 45.638 45.100 -0.007 0.000 0.689 57 G HN 0.527 nan 8.290 nan 0.000 0.522 58 L N -0.906 120.266 121.223 -0.085 0.000 2.093 58 L HA 0.203 4.532 4.340 -0.018 0.000 0.208 58 L C 1.719 178.505 176.870 -0.140 0.000 1.085 58 L CA 1.981 56.753 54.840 -0.114 0.000 0.755 58 L CB -0.051 41.946 42.059 -0.103 0.000 0.904 58 L HN 0.473 nan 8.230 nan 0.000 0.435 59 T N -2.379 112.111 114.554 -0.107 0.000 2.671 59 T HA 0.435 4.774 4.350 -0.018 0.000 0.300 59 T C -0.966 173.718 174.700 -0.027 0.000 1.238 59 T CA -0.159 61.895 62.100 -0.077 0.000 1.020 59 T CB 1.634 70.552 68.868 0.083 0.000 1.503 59 T HN 0.148 nan 8.240 nan 0.000 0.497 60 T N -0.915 113.666 114.554 0.044 0.000 2.916 60 T HA 0.551 4.890 4.350 -0.018 0.000 0.292 60 T C 0.850 175.634 174.700 0.139 0.000 1.064 60 T CA -0.703 61.435 62.100 0.063 0.000 1.011 60 T CB 1.714 70.611 68.868 0.049 0.000 1.152 60 T HN 0.619 nan 8.240 nan 0.000 0.510 61 E N 0.234 120.508 120.200 0.123 0.000 2.118 61 E HA -0.212 4.127 4.350 -0.018 0.000 0.195 61 E C 1.700 178.404 176.600 0.174 0.000 0.992 61 E CA 1.446 57.945 56.400 0.165 0.000 0.804 61 E CB -0.026 29.745 29.700 0.118 0.000 0.741 61 E HN 0.792 nan 8.360 nan 0.000 0.458 62 E N 0.981 121.262 120.200 0.134 0.000 2.077 62 E HA -0.182 4.157 4.350 -0.018 0.000 0.193 62 E C 1.639 178.338 176.600 0.164 0.000 0.989 62 E CA 1.279 57.752 56.400 0.122 0.000 0.800 62 E CB 0.138 29.889 29.700 0.085 0.000 0.746 62 E HN 0.254 nan 8.360 nan 0.000 0.452 63 E N -0.989 119.338 120.200 0.212 0.000 2.230 63 E HA -0.064 4.275 4.350 -0.018 0.000 0.192 63 E C 0.035 176.926 176.600 0.486 0.000 0.987 63 E CA 0.028 56.610 56.400 0.303 0.000 0.841 63 E CB 0.027 29.877 29.700 0.250 0.000 0.783 63 E HN 0.147 nan 8.360 nan 0.000 0.481 64 F N 2.867 122.971 119.950 0.257 0.000 2.626 64 F HA 0.116 4.632 4.527 -0.019 0.000 0.353 64 F C 0.217 176.076 175.800 0.098 0.000 1.230 64 F CA -1.281 56.813 58.000 0.157 0.000 1.298 64 F CB -0.239 38.787 39.000 0.044 0.000 1.670 64 F HN -0.299 nan 8.300 nan 0.000 0.633 65 V N 0.390 120.322 119.914 0.029 0.000 3.264 65 V HA 0.331 4.440 4.120 -0.018 0.000 0.304 65 V C 0.491 176.496 176.094 -0.147 0.000 1.086 65 V CA -1.095 61.184 62.300 -0.034 0.000 1.090 65 V CB 0.610 32.449 31.823 0.028 0.000 1.112 65 V HN 0.443 nan 8.190 nan 0.000 0.472 66 E N 1.021 121.161 120.200 -0.100 0.000 2.437 66 E HA 0.477 4.816 4.350 -0.018 0.000 0.263 66 E C 0.354 176.883 176.600 -0.119 0.000 1.030 66 E CA 0.955 57.294 56.400 -0.101 0.000 0.934 66 E CB 0.621 30.292 29.700 -0.049 0.000 0.943 66 E HN 1.217 nan 8.360 nan 0.000 0.444 67 G N 1.421 110.138 108.800 -0.138 0.000 2.324 67 G HA2 0.207 4.156 3.960 -0.018 0.000 0.293 67 G HA3 0.207 4.156 3.960 -0.018 0.000 0.293 67 G C -1.366 173.342 174.900 -0.319 0.000 1.297 67 G CA -1.074 43.856 45.100 -0.283 0.000 0.853 67 G HN 0.388 nan 8.290 nan 0.000 0.535 68 I N 0.716 121.036 120.570 -0.416 0.000 2.336 68 I HA 0.486 4.645 4.170 -0.018 0.000 0.292 68 I C -0.811 175.021 176.117 -0.475 0.000 0.991 68 I CA -0.612 60.505 61.300 -0.306 0.000 1.227 68 I CB 1.207 39.118 38.000 -0.148 0.000 1.366 68 I HN 0.395 nan 8.210 nan 0.000 0.466 69 Y N 4.832 124.896 120.300 -0.392 0.000 2.524 69 Y HA 0.501 5.040 4.550 -0.019 0.000 0.344 69 Y C -0.066 175.642 175.900 -0.320 0.000 1.012 69 Y CA -0.893 56.981 58.100 -0.377 0.000 1.068 69 Y CB 1.868 39.915 38.460 -0.687 0.000 1.249 69 Y HN 0.383 nan 8.280 nan 0.000 0.468 70 K N 1.833 122.187 120.400 -0.077 0.000 2.376 70 K HA 0.704 5.013 4.320 -0.018 0.000 0.257 70 K C -2.053 174.580 176.600 0.055 0.000 0.939 70 K CA -0.604 55.553 56.287 -0.216 0.000 0.809 70 K CB 1.407 33.366 32.500 -0.901 0.000 1.121 70 K HN 0.541 nan 8.250 nan 0.000 0.425 71 V N 3.972 123.950 119.914 0.106 0.000 2.347 71 V HA 0.255 4.364 4.120 -0.018 0.000 0.280 71 V C -0.408 175.712 176.094 0.044 0.000 1.021 71 V CA -0.656 61.709 62.300 0.110 0.000 0.847 71 V CB 1.157 33.064 31.823 0.139 0.000 0.990 71 V HN 0.827 nan 8.190 nan 0.000 0.444 72 E N 5.136 125.369 120.200 0.056 0.000 2.133 72 E HA 0.571 4.910 4.350 -0.018 0.000 0.274 72 E C -1.172 175.426 176.600 -0.004 0.000 0.930 72 E CA -0.586 55.803 56.400 -0.019 0.000 0.770 72 E CB 1.273 30.950 29.700 -0.037 0.000 1.104 72 E HN 0.656 nan 8.360 nan 0.000 0.403 73 I N 3.968 124.512 120.570 -0.042 0.000 2.339 73 I HA 0.178 4.337 4.170 -0.018 0.000 0.290 73 I C -0.576 175.537 176.117 -0.006 0.000 0.994 73 I CA -0.847 60.422 61.300 -0.051 0.000 1.191 73 I CB 1.483 39.410 38.000 -0.122 0.000 1.343 73 I HN 0.423 nan 8.210 nan 0.000 0.458 74 D N 5.189 125.603 120.400 0.024 0.000 2.608 74 D HA 0.028 4.658 4.640 -0.018 0.000 0.224 74 D C 1.635 177.972 176.300 0.062 0.000 1.123 74 D CA 0.066 54.109 54.000 0.072 0.000 1.030 74 D CB 0.603 41.458 40.800 0.092 0.000 1.093 74 D HN 0.637 nan 8.370 nan 0.000 0.497 75 T N -1.685 112.912 114.554 0.071 0.000 2.821 75 T HA -0.192 4.147 4.350 -0.018 0.000 0.267 75 T C 1.754 176.594 174.700 0.232 0.000 1.046 75 T CA 0.698 62.857 62.100 0.099 0.000 1.139 75 T CB 0.208 69.173 68.868 0.161 0.000 0.871 75 T HN 0.192 nan 8.240 nan 0.000 0.454 76 K N 1.034 121.570 120.400 0.228 0.000 2.032 76 K HA -0.088 4.221 4.320 -0.018 0.000 0.209 76 K C 2.588 179.299 176.600 0.185 0.000 1.048 76 K CA 1.583 58.009 56.287 0.231 0.000 0.927 76 K CB -0.354 32.228 32.500 0.136 0.000 0.712 76 K HN 0.349 nan 8.250 nan 0.000 0.441 77 S N -0.003 115.773 115.700 0.128 0.000 2.382 77 S HA -0.169 4.290 4.470 -0.018 0.000 0.228 77 S C 1.550 176.189 174.600 0.065 0.000 1.027 77 S CA 1.187 59.440 58.200 0.089 0.000 0.991 77 S CB -0.451 62.793 63.200 0.073 0.000 0.823 77 S HN 0.416 nan 8.310 nan 0.000 0.469 78 Y N 0.940 121.184 120.300 -0.093 0.000 2.097 78 Y HA -0.213 4.325 4.550 -0.019 0.000 0.282 78 Y C 1.868 177.634 175.900 -0.224 0.000 1.152 78 Y CA 1.415 59.371 58.100 -0.241 0.000 1.136 78 Y CB -0.597 37.598 38.460 -0.442 0.000 0.975 78 Y HN 0.280 nan 8.280 nan 0.000 0.498 79 W N 0.676 121.997 121.300 0.035 0.000 2.381 79 W HA -0.115 4.536 4.660 -0.014 0.000 0.301 79 W C 2.436 178.915 176.519 -0.066 0.000 1.205 79 W CA 1.305 58.626 57.345 -0.040 0.000 1.285 79 W CB -0.242 29.267 29.460 0.081 0.000 1.133 79 W HN -0.100 nan 8.180 nan 0.000 0.521 80 K N 0.175 120.680 120.400 0.175 0.000 2.097 80 K HA -0.143 4.167 4.320 -0.018 0.000 0.206 80 K C 2.211 178.826 176.600 0.025 0.000 1.049 80 K CA 1.459 57.803 56.287 0.095 0.000 0.933 80 K CB -0.530 32.017 32.500 0.078 0.000 0.717 80 K HN 0.114 nan 8.250 nan 0.000 0.442 81 A N 0.877 123.673 122.820 -0.040 0.000 2.067 81 A HA -0.073 4.236 4.320 -0.018 0.000 0.219 81 A C 1.811 179.338 177.584 -0.095 0.000 1.158 81 A CA 1.077 53.068 52.037 -0.076 0.000 0.661 81 A CB -0.359 18.576 19.000 -0.108 0.000 0.801 81 A HN 0.184 nan 8.150 nan 0.000 0.452 82 L N -1.209 119.943 121.223 -0.118 0.000 2.592 82 L HA 0.208 4.537 4.340 -0.018 0.000 0.227 82 L C 1.532 178.418 176.870 0.026 0.000 1.127 82 L CA 0.437 55.237 54.840 -0.066 0.000 0.884 82 L CB -0.191 41.815 42.059 -0.088 0.000 1.065 82 L HN 0.534 nan 8.230 nan 0.000 0.457 83 G N 1.328 110.151 108.800 0.039 0.000 2.176 83 G HA2 -0.284 3.665 3.960 -0.018 0.000 0.252 83 G HA3 -0.284 3.665 3.960 -0.018 0.000 0.252 83 G C 0.002 174.950 174.900 0.079 0.000 1.024 83 G CA 0.038 45.170 45.100 0.053 0.000 0.755 83 G HN 0.328 nan 8.290 nan 0.000 0.507 84 I N 0.452 121.099 120.570 0.128 0.000 2.433 84 I HA 0.441 4.600 4.170 -0.018 0.000 0.292 84 I C 0.473 176.661 176.117 0.120 0.000 1.001 84 I CA -0.773 60.604 61.300 0.128 0.000 1.119 84 I CB 2.107 40.223 38.000 0.194 0.000 1.289 84 I HN 0.092 nan 8.210 nan 0.000 0.438 85 S N 7.436 123.179 115.700 0.071 0.000 2.448 85 S HA 0.434 4.893 4.470 -0.018 0.000 0.279 85 S C -2.211 172.385 174.600 -0.007 0.000 1.195 85 S CA -1.094 57.142 58.200 0.059 0.000 1.051 85 S CB 0.346 63.591 63.200 0.075 0.000 0.948 85 S HN 0.371 nan 8.310 nan 0.000 0.493 86 P HA 0.336 nan 4.420 nan 0.000 0.287 86 P C 0.211 177.306 177.300 -0.341 0.000 1.292 86 P CA -0.731 62.244 63.100 -0.209 0.000 0.879 86 P CB 0.878 32.600 31.700 0.037 0.000 1.214 87 F N 0.579 120.077 119.950 -0.754 0.000 2.220 87 F HA 0.108 4.632 4.527 -0.005 0.000 0.290 87 F C 0.848 176.366 175.800 -0.470 0.000 1.080 87 F CA 0.927 58.432 58.000 -0.825 0.000 1.318 87 F CB -0.602 37.678 39.000 -1.199 0.000 1.063 87 F HN 0.285 nan 8.300 nan 0.000 0.498 88 H N 0.499 119.484 119.070 -0.142 0.000 2.505 88 H HA 0.178 4.721 4.556 -0.021 0.000 0.351 88 H C 1.230 176.462 175.328 -0.159 0.000 1.151 88 H CA -0.149 55.804 56.048 -0.159 0.000 1.339 88 H CB 0.730 30.577 29.762 0.141 0.000 1.483 88 H HN 0.044 nan 8.280 nan 0.000 0.558 89 E N 1.213 121.325 120.200 -0.147 0.000 2.106 89 E HA -0.071 4.268 4.350 -0.018 0.000 0.192 89 E C -0.068 176.506 176.600 -0.043 0.000 0.984 89 E CA 1.212 57.511 56.400 -0.167 0.000 0.806 89 E CB 0.047 29.547 29.700 -0.333 0.000 0.750 89 E HN 0.794 nan 8.360 nan 0.000 0.458 90 H N -3.356 115.755 119.070 0.068 0.000 2.917 90 H HA 0.641 5.187 4.556 -0.017 0.000 0.299 90 H C -1.407 173.877 175.328 -0.074 0.000 1.418 90 H CA -0.680 55.372 56.048 0.006 0.000 1.138 90 H CB 0.751 30.504 29.762 -0.015 0.000 1.830 90 H HN -0.012 nan 8.280 nan 0.000 0.514 91 A N 1.089 123.891 122.820 -0.030 0.000 2.303 91 A HA 0.662 4.971 4.320 -0.018 0.000 0.320 91 A C -0.991 176.542 177.584 -0.084 0.000 1.192 91 A CA -0.772 51.050 52.037 -0.358 0.000 0.821 91 A CB 0.505 18.916 19.000 -0.982 0.000 1.188 91 A HN 0.652 nan 8.150 nan 0.000 0.492 92 E N 1.497 121.720 120.200 0.039 0.000 2.210 92 E HA 0.588 4.927 4.350 -0.018 0.000 0.266 92 E C -1.175 175.465 176.600 0.067 0.000 0.883 92 E CA -1.068 55.350 56.400 0.031 0.000 0.761 92 E CB 1.296 31.004 29.700 0.013 0.000 1.156 92 E HN 0.163 nan 8.360 nan 0.000 0.412 93 V N 2.583 122.540 119.914 0.070 0.000 2.378 93 V HA 0.480 4.589 4.120 -0.018 0.000 0.288 93 V C -0.650 175.577 176.094 0.221 0.000 1.016 93 V CA -0.868 61.523 62.300 0.152 0.000 0.840 93 V CB 1.573 33.481 31.823 0.142 0.000 0.994 93 V HN 0.606 nan 8.190 nan 0.000 0.431 94 V N 6.707 126.761 119.914 0.232 0.000 2.487 94 V HA 0.738 4.847 4.120 -0.018 0.000 0.298 94 V C -0.542 175.750 176.094 0.329 0.000 1.028 94 V CA -0.539 61.881 62.300 0.200 0.000 0.860 94 V CB 1.333 33.234 31.823 0.130 0.000 0.991 94 V HN 0.831 nan 8.190 nan 0.000 0.427 95 F N 1.100 121.136 119.950 0.143 0.000 2.713 95 F HA 0.772 5.288 4.527 -0.019 0.000 0.311 95 F C -0.539 175.346 175.800 0.141 0.000 1.141 95 F CA -0.852 57.227 58.000 0.132 0.000 0.939 95 F CB 1.511 40.585 39.000 0.122 0.000 1.325 95 F HN 0.231 nan 8.300 nan 0.000 0.453 96 T N 2.121 116.806 114.554 0.219 0.000 2.799 96 T HA 0.695 5.034 4.350 -0.018 0.000 0.286 96 T C -0.078 174.758 174.700 0.227 0.000 0.973 96 T CA -0.216 61.944 62.100 0.100 0.000 1.035 96 T CB 1.166 70.086 68.868 0.087 0.000 0.932 96 T HN 0.907 nan 8.240 nan 0.000 0.469 97 A N 4.460 127.311 122.820 0.051 0.000 2.366 97 A HA 0.546 4.855 4.320 -0.018 0.000 0.272 97 A C 0.188 177.809 177.584 0.062 0.000 1.135 97 A CA -0.599 51.419 52.037 -0.031 0.000 0.804 97 A CB 0.149 18.807 19.000 -0.570 0.000 1.064 97 A HN 0.780 nan 8.150 nan 0.000 0.499 98 N N 1.999 120.823 118.700 0.206 0.000 2.410 98 N HA 0.161 4.890 4.740 -0.018 0.000 0.287 98 N C -0.746 174.856 175.510 0.153 0.000 1.044 98 N CA -0.490 52.647 53.050 0.145 0.000 0.881 98 N CB 2.047 40.620 38.487 0.145 0.000 1.405 98 N HN 0.574 nan 8.380 nan 0.000 0.490 99 D N 0.283 120.739 120.400 0.093 0.000 2.264 99 D HA -0.074 4.555 4.640 -0.018 0.000 0.208 99 D C 1.241 177.583 176.300 0.070 0.000 0.966 99 D CA 1.263 55.316 54.000 0.087 0.000 0.864 99 D CB 0.253 41.088 40.800 0.058 0.000 0.933 99 D HN 0.452 nan 8.370 nan 0.000 0.499 100 S N -0.571 115.165 115.700 0.060 0.000 2.561 100 S HA 0.175 4.634 4.470 -0.018 0.000 0.225 100 S C 1.228 175.848 174.600 0.034 0.000 0.977 100 S CA 0.082 58.307 58.200 0.042 0.000 0.926 100 S CB 0.291 63.512 63.200 0.035 0.000 0.769 100 S HN 0.220 nan 8.310 nan 0.000 0.533 101 G N 1.909 110.735 108.800 0.044 0.000 2.557 101 G HA2 0.585 4.534 3.960 -0.018 0.000 0.302 101 G HA3 0.585 4.534 3.960 -0.018 0.000 0.302 101 G C -2.978 171.902 174.900 -0.033 0.000 1.311 101 G CA -1.962 43.141 45.100 0.005 0.000 1.030 101 G HN 0.096 nan 8.290 nan 0.000 0.509 102 P HA 0.157 nan 4.420 nan 0.000 0.271 102 P C 0.442 177.633 177.300 -0.181 0.000 1.233 102 P CA -0.250 62.776 63.100 -0.124 0.000 0.789 102 P CB 0.656 32.266 31.700 -0.149 0.000 0.951 103 R N 0.557 120.994 120.500 -0.106 0.000 2.290 103 R HA 0.160 4.490 4.340 -0.018 0.000 0.197 103 R C 0.353 176.662 176.300 0.015 0.000 0.913 103 R CA 0.488 56.586 56.100 -0.003 0.000 1.040 103 R CB 0.116 30.440 30.300 0.040 0.000 0.992 103 R HN 0.490 nan 8.270 nan 0.000 0.500 104 R N 0.564 120.994 120.500 -0.116 0.000 2.534 104 R HA 0.375 4.705 4.340 -0.018 0.000 0.301 104 R C -1.355 174.848 176.300 -0.162 0.000 0.961 104 R CA -0.624 55.456 56.100 -0.034 0.000 0.871 104 R CB 1.577 31.861 30.300 -0.026 0.000 1.170 104 R HN -0.093 nan 8.270 nan 0.000 0.446 105 Y N 0.616 120.889 120.300 -0.045 0.000 2.335 105 Y HA 0.312 4.851 4.550 -0.019 0.000 0.338 105 Y C 0.266 176.082 175.900 -0.141 0.000 0.977 105 Y CA -0.625 57.419 58.100 -0.093 0.000 1.114 105 Y CB 2.323 40.730 38.460 -0.089 0.000 1.182 105 Y HN 0.397 nan 8.280 nan 0.000 0.463 106 T N 5.284 119.828 114.554 -0.017 0.000 2.770 106 T HA 0.469 4.808 4.350 -0.018 0.000 0.283 106 T C -0.421 174.228 174.700 -0.085 0.000 0.988 106 T CA -0.529 61.532 62.100 -0.066 0.000 0.957 106 T CB 0.438 69.265 68.868 -0.069 0.000 0.930 106 T HN 0.255 nan 8.240 nan 0.000 0.443 107 I N 3.500 124.006 120.570 -0.107 0.000 2.307 107 I HA 0.538 4.697 4.170 -0.018 0.000 0.289 107 I C 0.456 176.523 176.117 -0.083 0.000 1.021 107 I CA -0.925 60.309 61.300 -0.111 0.000 1.224 107 I CB 0.351 38.282 38.000 -0.117 0.000 1.376 107 I HN 0.654 nan 8.210 nan 0.000 0.470 108 A N 5.651 128.435 122.820 -0.060 0.000 2.337 108 A HA 0.936 5.245 4.320 -0.018 0.000 0.329 108 A C -0.387 177.183 177.584 -0.024 0.000 1.146 108 A CA -0.506 51.503 52.037 -0.048 0.000 0.800 108 A CB 1.477 20.455 19.000 -0.035 0.000 1.220 108 A HN 0.791 nan 8.150 nan 0.000 0.472 109 A N 1.292 124.094 122.820 -0.030 0.000 2.393 109 A HA 0.675 4.984 4.320 -0.018 0.000 0.306 109 A C -1.417 176.172 177.584 0.008 0.000 1.050 109 A CA -0.411 51.623 52.037 -0.004 0.000 0.724 109 A CB 1.246 20.211 19.000 -0.059 0.000 1.248 109 A HN 1.573 nan 8.150 nan 0.000 0.424 110 L N 3.258 124.524 121.223 0.072 0.000 2.316 110 L HA 0.661 4.990 4.340 -0.018 0.000 0.280 110 L C -1.295 175.680 176.870 0.176 0.000 1.006 110 L CA -0.227 54.669 54.840 0.094 0.000 0.836 110 L CB 0.850 42.961 42.059 0.088 0.000 1.221 110 L HN 0.618 nan 8.230 nan 0.000 0.418 111 L N 4.216 125.561 121.223 0.204 0.000 2.317 111 L HA 0.702 5.031 4.340 -0.018 0.000 0.281 111 L C 0.029 177.235 176.870 0.560 0.000 1.024 111 L CA -0.364 54.705 54.840 0.382 0.000 0.810 111 L CB 1.707 43.956 42.059 0.318 0.000 1.240 111 L HN 0.619 nan 8.230 nan 0.000 0.427 112 S N 1.815 117.815 115.700 0.500 0.000 2.667 112 S HA 0.463 4.922 4.470 -0.018 0.000 0.292 112 S C -2.076 172.458 174.600 -0.110 0.000 1.126 112 S CA -1.011 57.330 58.200 0.235 0.000 0.881 112 S CB 2.336 65.615 63.200 0.132 0.000 1.132 112 S HN 0.354 nan 8.310 nan 0.000 0.492 113 P HA -0.035 nan 4.420 nan 0.000 0.216 113 P C 0.098 177.293 177.300 -0.175 0.000 1.150 113 P CA 1.353 63.991 63.100 -0.770 0.000 0.837 113 P CB 0.056 31.418 31.700 -0.564 0.000 0.786 114 Y N -1.269 118.980 120.300 -0.085 0.000 2.584 114 Y HA 0.307 4.845 4.550 -0.020 0.000 0.254 114 Y C 0.761 176.727 175.900 0.110 0.000 1.177 114 Y CA -0.201 57.888 58.100 -0.019 0.000 1.216 114 Y CB 0.181 38.535 38.460 -0.176 0.000 1.172 114 Y HN -0.080 nan 8.280 nan 0.000 0.529 115 S N -0.631 115.271 115.700 0.337 0.000 2.565 115 S HA 0.729 5.188 4.470 -0.018 0.000 0.269 115 S C -1.419 173.347 174.600 0.277 0.000 1.153 115 S CA -0.741 57.605 58.200 0.244 0.000 0.835 115 S CB 1.665 64.926 63.200 0.102 0.000 1.122 115 S HN 0.200 nan 8.310 nan 0.000 0.462 116 Y N -1.390 118.959 120.300 0.080 0.000 2.609 116 Y HA 0.868 5.413 4.550 -0.009 0.000 0.336 116 Y C -0.981 174.937 175.900 0.030 0.000 1.129 116 Y CA -1.016 57.116 58.100 0.053 0.000 1.040 116 Y CB 1.064 39.532 38.460 0.013 0.000 1.310 116 Y HN 0.711 nan 8.280 nan 0.000 0.460 117 S N 0.885 116.711 115.700 0.211 0.000 2.536 117 S HA 0.768 5.227 4.470 -0.018 0.000 0.298 117 S C -1.017 173.694 174.600 0.184 0.000 1.083 117 S CA -0.793 57.485 58.200 0.129 0.000 0.995 117 S CB 1.956 65.197 63.200 0.068 0.000 1.058 117 S HN 0.841 nan 8.310 nan 0.000 0.488 118 T N 0.868 115.507 114.554 0.142 0.000 2.909 118 T HA 0.720 5.059 4.350 -0.018 0.000 0.299 118 T C -1.033 173.700 174.700 0.056 0.000 1.073 118 T CA -0.265 61.899 62.100 0.106 0.000 0.999 118 T CB 1.879 70.831 68.868 0.140 0.000 1.098 118 T HN 0.583 nan 8.240 nan 0.000 0.477 119 T N 1.408 115.976 114.554 0.023 0.000 2.864 119 T HA 0.795 5.134 4.350 -0.018 0.000 0.299 119 T C -1.579 173.104 174.700 -0.028 0.000 1.166 119 T CA -0.304 61.798 62.100 0.003 0.000 1.007 119 T CB 1.389 70.258 68.868 0.001 0.000 1.219 119 T HN 0.942 nan 8.240 nan 0.000 0.506 120 A N 1.853 124.649 122.820 -0.039 0.000 2.331 120 A HA 0.751 5.060 4.320 -0.018 0.000 0.320 120 A C -1.085 176.465 177.584 -0.057 0.000 1.138 120 A CA -0.526 51.469 52.037 -0.069 0.000 0.790 120 A CB 1.253 20.201 19.000 -0.087 0.000 1.206 120 A HN 0.690 nan 8.150 nan 0.000 0.470 121 V N 3.179 123.053 119.914 -0.067 0.000 2.350 121 V HA 0.429 4.538 4.120 -0.018 0.000 0.285 121 V C -0.507 175.524 176.094 -0.106 0.000 1.014 121 V CA -0.480 61.778 62.300 -0.069 0.000 0.831 121 V CB 1.112 32.902 31.823 -0.054 0.000 1.000 121 V HN 0.609 nan 8.190 nan 0.000 0.433 122 V N 4.762 124.594 119.914 -0.138 0.000 2.378 122 V HA 0.740 4.849 4.120 -0.018 0.000 0.288 122 V C 0.282 176.262 176.094 -0.190 0.000 1.016 122 V CA -0.199 61.950 62.300 -0.251 0.000 0.840 122 V CB 1.689 33.314 31.823 -0.331 0.000 0.994 122 V HN 1.015 nan 8.190 nan 0.000 0.431 123 T N 1.195 115.640 114.554 -0.182 0.000 2.838 123 T HA 0.596 4.935 4.350 -0.018 0.000 0.292 123 T C -0.581 174.059 174.700 -0.099 0.000 1.113 123 T CA -0.908 61.125 62.100 -0.112 0.000 1.008 123 T CB 2.366 71.190 68.868 -0.074 0.000 1.259 123 T HN 0.364 nan 8.240 nan 0.000 0.520 124 N N 0.000 118.663 118.700 -0.061 0.000 1.763 124 N HA 0.000 4.729 4.740 -0.018 0.000 0.220 124 N CA 0.000 53.027 53.050 -0.039 0.000 0.885 124 N CB 0.000 38.470 38.487 -0.029 0.000 1.341 124 N HN 0.000 nan 8.380 nan 0.000 0.667