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 1u21_1_B DATA FIRST_RESID 10 DATA SEQUENCE CPLMVKVLDA VRGSPAINVA VHVFRKAADD TWEPFASGKT SESGELHGLT DATA SEQUENCE TEEEFVEGIY KVEIDTKSYW KALGISPFHE HAEVVFTAND SGPRRYTIAA DATA SEQUENCE LLSPYSYSTT AVVTNP 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 10 C HA 0.000 nan 4.460 nan 0.000 0.325 10 C C 0.000 174.989 174.990 -0.002 0.000 1.270 10 C CA 0.000 59.023 59.018 0.009 0.000 1.963 10 C CB 0.000 27.765 27.740 0.041 0.000 2.134 11 P HA 0.097 nan 4.420 nan 0.000 0.236 11 P C 0.000 177.250 177.300 -0.084 0.000 1.177 11 P CA 0.509 63.622 63.100 0.022 0.000 0.773 11 P CB 0.533 32.304 31.700 0.119 0.000 0.878 12 L N -0.156 120.919 121.223 -0.247 0.000 2.438 12 L HA 0.613 4.953 4.340 0.000 0.000 0.270 12 L C -1.045 175.716 176.870 -0.182 0.000 0.972 12 L CA -1.038 53.638 54.840 -0.275 0.000 0.831 12 L CB 2.122 43.828 42.059 -0.588 0.000 1.273 12 L HN -0.217 nan 8.230 nan 0.000 0.405 13 M N 4.869 124.380 119.600 -0.149 0.000 2.518 13 M HA 0.780 5.260 4.480 0.000 0.000 0.300 13 M C -1.840 174.344 176.300 -0.193 0.000 1.175 13 M CA -0.658 54.512 55.300 -0.217 0.000 0.890 13 M CB 2.199 34.650 32.600 -0.249 0.000 1.710 13 M HN 0.378 nan 8.290 nan 0.000 0.453 14 V N 3.396 123.174 119.914 -0.226 0.000 2.604 14 V HA 0.586 4.706 4.120 0.000 0.000 0.305 14 V C -0.952 175.028 176.094 -0.191 0.000 1.043 14 V CA -0.720 61.475 62.300 -0.174 0.000 0.888 14 V CB 2.012 33.747 31.823 -0.146 0.000 0.995 14 V HN 0.834 nan 8.190 nan 0.000 0.429 15 K N 3.489 123.799 120.400 -0.149 0.000 2.471 15 K HA 0.804 5.125 4.320 0.000 0.000 0.252 15 K C -1.912 174.615 176.600 -0.122 0.000 0.938 15 K CA -0.462 55.745 56.287 -0.133 0.000 0.796 15 K CB 2.169 34.607 32.500 -0.104 0.000 1.161 15 K HN 0.476 nan 8.250 nan 0.000 0.425 16 V N 5.406 125.236 119.914 -0.139 0.000 2.588 16 V HA 0.493 4.614 4.120 0.000 0.000 0.304 16 V C -0.580 175.420 176.094 -0.156 0.000 1.042 16 V CA -0.900 61.299 62.300 -0.167 0.000 0.877 16 V CB 1.491 33.164 31.823 -0.250 0.000 0.996 16 V HN 0.711 nan 8.190 nan 0.000 0.425 17 L N 2.954 124.106 121.223 -0.119 0.000 2.333 17 L HA 0.669 5.009 4.340 0.000 0.000 0.269 17 L C -0.822 176.014 176.870 -0.056 0.000 1.010 17 L CA -0.568 54.229 54.840 -0.071 0.000 0.818 17 L CB 2.269 44.317 42.059 -0.018 0.000 1.306 17 L HN 0.597 nan 8.230 nan 0.000 0.430 18 D N 1.134 121.535 120.400 0.001 0.000 2.414 18 D HA 0.370 5.010 4.640 0.000 0.000 0.232 18 D C 0.347 176.759 176.300 0.186 0.000 1.070 18 D CA -0.384 53.682 54.000 0.110 0.000 0.839 18 D CB 2.189 43.073 40.800 0.140 0.000 1.079 18 D HN 0.591 nan 8.370 nan 0.000 0.521 19 A N 3.270 126.238 122.820 0.246 0.000 2.167 19 A HA 0.047 4.367 4.320 0.000 0.000 0.214 19 A C 1.853 179.553 177.584 0.193 0.000 1.151 19 A CA 0.434 52.584 52.037 0.188 0.000 0.735 19 A CB 0.134 19.238 19.000 0.174 0.000 0.802 19 A HN 0.476 nan 8.150 nan 0.000 0.467 20 V N -0.379 119.703 119.914 0.280 0.000 2.379 20 V HA -0.094 4.026 4.120 0.000 0.000 0.243 20 V C 2.372 178.572 176.094 0.177 0.000 1.035 20 V CA 1.747 64.183 62.300 0.226 0.000 1.035 20 V CB -0.532 31.473 31.823 0.304 0.000 0.673 20 V HN 0.520 nan 8.190 nan 0.000 0.457 21 R N -0.084 120.534 120.500 0.197 0.000 2.290 21 R HA 0.282 4.622 4.340 0.000 0.000 0.197 21 R C 1.317 177.678 176.300 0.102 0.000 0.913 21 R CA 0.640 56.822 56.100 0.137 0.000 1.040 21 R CB 0.381 30.766 30.300 0.143 0.000 0.992 21 R HN 0.536 nan 8.270 nan 0.000 0.500 22 G N 2.208 111.071 108.800 0.105 0.000 2.324 22 G HA2 -0.272 3.689 3.960 0.000 0.000 0.292 22 G HA3 -0.272 3.689 3.960 0.000 0.000 0.292 22 G C -0.190 174.746 174.900 0.059 0.000 1.079 22 G CA 0.528 45.673 45.100 0.074 0.000 1.026 22 G HN 0.443 nan 8.290 nan 0.000 0.506 23 S N -1.101 114.637 115.700 0.063 0.000 2.607 23 S HA 0.889 5.359 4.470 0.000 0.000 0.273 23 S C -2.937 171.678 174.600 0.026 0.000 1.148 23 S CA -1.066 57.162 58.200 0.046 0.000 0.833 23 S CB 3.176 66.412 63.200 0.060 0.000 1.130 23 S HN 0.294 nan 8.310 nan 0.000 0.470 24 P HA 0.261 nan 4.420 nan 0.000 0.266 24 P C -0.670 176.606 177.300 -0.041 0.000 1.195 24 P CA 0.029 63.114 63.100 -0.026 0.000 0.768 24 P CB 0.242 31.930 31.700 -0.019 0.000 0.838 25 A N 4.869 127.602 122.820 -0.145 0.000 2.343 25 A HA 0.401 4.721 4.320 0.000 0.000 0.305 25 A C 0.452 177.926 177.584 -0.184 0.000 1.308 25 A CA -0.581 51.277 52.037 -0.299 0.000 0.949 25 A CB -0.724 17.833 19.000 -0.737 0.000 1.148 25 A HN 0.459 nan 8.150 nan 0.000 0.545 26 I N 2.057 122.635 120.570 0.012 0.000 2.428 26 I HA 0.207 4.377 4.170 0.000 0.000 0.296 26 I C 0.820 176.964 176.117 0.044 0.000 0.985 26 I CA -0.406 60.904 61.300 0.016 0.000 1.260 26 I CB 1.052 39.076 38.000 0.039 0.000 1.389 26 I HN 0.813 nan 8.210 nan 0.000 0.484 27 N N 2.976 121.673 118.700 -0.005 0.000 2.776 27 N HA -0.150 4.590 4.740 0.000 0.000 0.249 27 N C -0.935 174.576 175.510 0.002 0.000 1.111 27 N CA 0.326 53.376 53.050 0.000 0.000 0.711 27 N CB -0.834 37.667 38.487 0.023 0.000 1.065 27 N HN 0.316 nan 8.380 nan 0.000 0.556 28 V N 0.610 120.487 119.914 -0.062 0.000 2.488 28 V HA 0.611 4.731 4.120 0.000 0.000 0.277 28 V C 1.124 177.154 176.094 -0.106 0.000 1.046 28 V CA -0.257 61.981 62.300 -0.103 0.000 0.986 28 V CB 1.049 32.717 31.823 -0.259 0.000 0.989 28 V HN 0.420 nan 8.190 nan 0.000 0.475 29 A N 5.607 128.379 122.820 -0.080 0.000 2.440 29 A HA 0.605 4.925 4.320 0.000 0.000 0.251 29 A C -0.357 177.132 177.584 -0.158 0.000 1.089 29 A CA -0.171 51.788 52.037 -0.130 0.000 0.779 29 A CB 0.403 19.364 19.000 -0.065 0.000 1.022 29 A HN 0.706 nan 8.150 nan 0.000 0.492 30 V N 4.637 124.391 119.914 -0.267 0.000 2.577 30 V HA 0.382 4.502 4.120 0.000 0.000 0.303 30 V C -0.590 175.275 176.094 -0.382 0.000 1.042 30 V CA -0.616 61.552 62.300 -0.220 0.000 0.872 30 V CB 1.631 33.350 31.823 -0.172 0.000 0.998 30 V HN 0.959 nan 8.190 nan 0.000 0.423 31 H N 2.881 121.879 119.070 -0.119 0.000 2.489 31 H HA 0.654 5.210 4.556 0.000 0.000 0.343 31 H C -1.019 174.108 175.328 -0.334 0.000 1.086 31 H CA -0.496 55.398 56.048 -0.257 0.000 1.198 31 H CB 2.532 32.134 29.762 -0.266 0.000 1.490 31 H HN 0.410 nan 8.280 nan 0.000 0.504 32 V N 4.255 123.986 119.914 -0.304 0.000 2.581 32 V HA 0.390 4.511 4.120 0.000 0.000 0.303 32 V C -0.515 175.368 176.094 -0.351 0.000 1.041 32 V CA -0.625 61.587 62.300 -0.145 0.000 0.907 32 V CB 1.167 33.072 31.823 0.137 0.000 0.994 32 V HN 0.492 nan 8.190 nan 0.000 0.442 33 F N 2.214 122.272 119.950 0.181 0.000 2.588 33 F HA 0.723 5.250 4.527 0.001 0.000 0.314 33 F C 0.061 175.965 175.800 0.173 0.000 1.069 33 F CA -0.805 57.324 58.000 0.214 0.000 0.931 33 F CB 2.081 41.173 39.000 0.154 0.000 1.260 33 F HN 0.328 nan 8.300 nan 0.000 0.465 34 R N 1.714 122.390 120.500 0.293 0.000 2.562 34 R HA 0.377 4.718 4.340 0.000 0.000 0.298 34 R C -0.820 175.485 176.300 0.009 0.000 0.961 34 R CA -0.862 55.148 56.100 -0.150 0.000 0.881 34 R CB 1.435 31.486 30.300 -0.415 0.000 1.159 34 R HN 0.656 nan 8.270 nan 0.000 0.450 35 K N 2.726 122.983 120.400 -0.239 0.000 2.383 35 K HA 0.188 4.508 4.320 0.000 0.000 0.286 35 K C -0.563 175.822 176.600 -0.359 0.000 1.051 35 K CA -0.023 55.937 56.287 -0.546 0.000 0.974 35 K CB 0.948 32.980 32.500 -0.780 0.000 0.968 35 K HN 0.687 nan 8.250 nan 0.000 0.475 36 A N 3.197 125.840 122.820 -0.296 0.000 2.272 36 A HA 0.388 4.708 4.320 0.000 0.000 0.275 36 A C 1.062 178.521 177.584 -0.208 0.000 1.096 36 A CA 0.373 52.293 52.037 -0.194 0.000 0.822 36 A CB 0.625 19.550 19.000 -0.126 0.000 1.088 36 A HN 0.894 nan 8.150 nan 0.000 0.495 37 A N -0.047 122.686 122.820 -0.146 0.000 2.067 37 A HA -0.056 4.264 4.320 0.000 0.000 0.219 37 A C 1.197 178.703 177.584 -0.130 0.000 1.158 37 A CA 1.818 53.777 52.037 -0.130 0.000 0.661 37 A CB -0.541 18.404 19.000 -0.092 0.000 0.801 37 A HN 0.851 nan 8.150 nan 0.000 0.452 38 D N -1.928 118.394 120.400 -0.131 0.000 2.336 38 D HA 0.156 4.796 4.640 0.000 0.000 0.228 38 D C -0.282 175.917 176.300 -0.168 0.000 1.120 38 D CA 0.473 54.399 54.000 -0.123 0.000 0.839 38 D CB -0.356 40.389 40.800 -0.091 0.000 0.932 38 D HN 0.276 nan 8.370 nan 0.000 0.509 39 D N -0.981 119.275 120.400 -0.240 0.000 3.028 39 D HA -0.159 4.481 4.640 0.000 0.000 0.207 39 D C -0.128 175.905 176.300 -0.445 0.000 1.100 39 D CA 1.592 55.391 54.000 -0.336 0.000 0.995 39 D CB -1.655 39.004 40.800 -0.235 0.000 1.108 39 D HN 0.584 nan 8.370 nan 0.000 0.421 40 T N -3.460 110.880 114.554 -0.358 0.000 2.881 40 T HA 0.542 4.892 4.350 0.000 0.000 0.278 40 T C -0.007 174.448 174.700 -0.408 0.000 0.982 40 T CA -0.699 61.202 62.100 -0.332 0.000 0.989 40 T CB 1.039 69.827 68.868 -0.133 0.000 1.058 40 T HN 0.196 nan 8.240 nan 0.000 0.529 41 W N 1.622 122.865 121.300 -0.094 0.000 2.291 41 W HA 0.382 5.042 4.660 0.000 0.000 0.312 41 W C 0.399 176.957 176.519 0.066 0.000 1.061 41 W CA -0.812 56.487 57.345 -0.077 0.000 1.296 41 W CB 0.673 29.949 29.460 -0.305 0.000 1.223 41 W HN 0.815 nan 8.180 nan 0.000 0.421 42 E N 4.218 124.627 120.200 0.349 0.000 2.227 42 E HA 0.430 4.780 4.350 0.000 0.000 0.282 42 E C -2.436 174.453 176.600 0.480 0.000 1.015 42 E CA -2.398 54.197 56.400 0.326 0.000 0.823 42 E CB 1.176 30.985 29.700 0.181 0.000 1.081 42 E HN 0.036 nan 8.360 nan 0.000 0.396 43 P HA -0.068 nan 4.420 nan 0.000 0.265 43 P C -1.141 176.274 177.300 0.191 0.000 1.187 43 P CA 0.210 63.421 63.100 0.185 0.000 0.766 43 P CB 0.236 32.011 31.700 0.126 0.000 0.820 44 F N 2.318 122.226 119.950 -0.069 0.000 2.557 44 F HA 0.589 5.117 4.527 0.000 0.000 0.300 44 F C -0.322 175.464 175.800 -0.024 0.000 0.867 44 F CA 0.510 58.521 58.000 0.019 0.000 1.085 44 F CB 0.440 39.515 39.000 0.124 0.000 0.907 44 F HN 0.407 nan 8.300 nan 0.000 0.700 45 A N 0.040 122.823 122.820 -0.063 0.000 2.586 45 A HA 0.689 5.009 4.320 0.000 0.000 0.291 45 A C -1.145 176.356 177.584 -0.140 0.000 1.062 45 A CA 0.087 52.032 52.037 -0.154 0.000 0.666 45 A CB 0.671 19.575 19.000 -0.160 0.000 1.281 45 A HN 0.688 nan 8.150 nan 0.000 0.421 46 S N -0.781 114.821 115.700 -0.163 0.000 2.587 46 S HA 0.967 5.437 4.470 0.000 0.000 0.269 46 S C -0.256 174.215 174.600 -0.216 0.000 1.154 46 S CA 0.016 58.068 58.200 -0.247 0.000 0.824 46 S CB 1.095 64.102 63.200 -0.322 0.000 1.118 46 S HN 2.695 nan 8.310 nan 0.000 0.462 47 G N 0.333 108.979 108.800 -0.257 0.000 2.430 47 G HA2 0.567 4.527 3.960 0.000 0.000 0.300 47 G HA3 0.567 4.527 3.960 0.000 0.000 0.300 47 G C -2.336 172.454 174.900 -0.182 0.000 1.330 47 G CA -0.928 44.065 45.100 -0.179 0.000 0.813 47 G HN 0.723 nan 8.290 nan 0.000 0.487 48 K N 0.415 120.740 120.400 -0.125 0.000 2.318 48 K HA 0.606 4.926 4.320 0.000 0.000 0.249 48 K C 0.125 176.670 176.600 -0.091 0.000 0.942 48 K CA -0.650 55.574 56.287 -0.107 0.000 0.808 48 K CB 2.024 34.480 32.500 -0.074 0.000 1.189 48 K HN 0.780 nan 8.250 nan 0.000 0.428 49 T N -0.916 113.579 114.554 -0.099 0.000 2.900 49 T HA 0.070 4.420 4.350 0.000 0.000 0.307 49 T C 0.823 175.491 174.700 -0.053 0.000 1.065 49 T CA -0.723 61.323 62.100 -0.090 0.000 1.105 49 T CB 0.852 69.648 68.868 -0.121 0.000 0.979 49 T HN 0.592 nan 8.240 nan 0.000 0.544 50 S N 1.035 116.716 115.700 -0.032 0.000 2.640 50 S HA 0.145 4.615 4.470 0.000 0.000 0.262 50 S C 1.367 175.960 174.600 -0.012 0.000 1.232 50 S CA -0.201 57.993 58.200 -0.010 0.000 0.988 50 S CB 0.384 63.595 63.200 0.019 0.000 1.034 50 S HN 0.949 nan 8.310 nan 0.000 0.569 51 E N 0.069 120.267 120.200 -0.003 0.000 2.333 51 E HA -0.130 4.220 4.350 0.000 0.000 0.198 51 E C 1.344 177.943 176.600 -0.001 0.000 1.007 51 E CA 1.292 57.691 56.400 -0.001 0.000 0.845 51 E CB -0.389 29.311 29.700 0.001 0.000 0.766 51 E HN 0.651 nan 8.360 nan 0.000 0.507 52 S N -0.730 114.971 115.700 0.002 0.000 2.597 52 S HA 0.353 4.823 4.470 0.000 0.000 0.224 52 S C 1.462 176.053 174.600 -0.015 0.000 0.955 52 S CA -0.062 58.139 58.200 0.003 0.000 0.933 52 S CB 0.387 63.599 63.200 0.020 0.000 0.788 52 S HN 0.592 nan 8.310 nan 0.000 0.488 53 G N 0.637 109.416 108.800 -0.035 0.000 2.143 53 G HA2 -0.229 3.731 3.960 0.000 0.000 0.248 53 G HA3 -0.229 3.731 3.960 0.000 0.000 0.248 53 G C -0.315 174.530 174.900 -0.091 0.000 0.991 53 G CA 0.229 45.283 45.100 -0.076 0.000 0.689 53 G HN 0.618 nan 8.290 nan 0.000 0.522 54 E N -1.065 119.096 120.200 -0.064 0.000 2.227 54 E HA 0.687 5.038 4.350 0.000 0.000 0.268 54 E C -0.995 175.526 176.600 -0.132 0.000 0.907 54 E CA -1.102 55.226 56.400 -0.121 0.000 0.786 54 E CB 2.290 31.959 29.700 -0.052 0.000 1.191 54 E HN 0.166 nan 8.360 nan 0.000 0.411 55 L N 3.119 124.189 121.223 -0.256 0.000 2.372 55 L HA 0.326 4.666 4.340 0.000 0.000 0.274 55 L C -1.158 175.522 176.870 -0.318 0.000 0.988 55 L CA -0.253 54.469 54.840 -0.196 0.000 0.833 55 L CB 0.793 42.756 42.059 -0.161 0.000 1.236 55 L HN 0.570 nan 8.230 nan 0.000 0.410 56 H N 3.058 122.084 119.070 -0.074 0.000 2.693 56 H HA 0.556 5.112 4.556 0.000 0.000 0.348 56 H C 0.653 175.935 175.328 -0.077 0.000 1.222 56 H CA -0.210 55.796 56.048 -0.071 0.000 1.270 56 H CB 1.854 31.581 29.762 -0.058 0.000 1.798 56 H HN 0.769 nan 8.280 nan 0.000 0.592 57 G N 0.553 109.390 108.800 0.061 0.000 2.153 57 G HA2 -0.266 3.694 3.960 0.000 0.000 0.252 57 G HA3 -0.266 3.694 3.960 0.000 0.000 0.252 57 G C 0.973 175.841 174.900 -0.053 0.000 0.994 57 G CA 0.616 45.715 45.100 -0.001 0.000 0.698 57 G HN 0.504 nan 8.290 nan 0.000 0.521 58 L N -1.053 120.124 121.223 -0.077 0.000 2.109 58 L HA 0.243 4.583 4.340 0.000 0.000 0.207 58 L C 1.687 178.482 176.870 -0.125 0.000 1.086 58 L CA 1.897 56.675 54.840 -0.103 0.000 0.760 58 L CB 0.036 42.036 42.059 -0.098 0.000 0.910 58 L HN 0.468 nan 8.230 nan 0.000 0.437 59 T N -2.296 112.195 114.554 -0.104 0.000 2.665 59 T HA 0.418 4.769 4.350 0.000 0.000 0.303 59 T C -1.019 173.663 174.700 -0.031 0.000 1.334 59 T CA -0.198 61.858 62.100 -0.072 0.000 1.011 59 T CB 1.598 70.505 68.868 0.064 0.000 1.573 59 T HN 0.136 nan 8.240 nan 0.000 0.492 60 T N -1.015 113.564 114.554 0.042 0.000 2.916 60 T HA 0.493 4.843 4.350 0.000 0.000 0.292 60 T C 1.123 175.909 174.700 0.144 0.000 1.064 60 T CA -0.245 61.893 62.100 0.064 0.000 1.011 60 T CB 1.720 70.621 68.868 0.055 0.000 1.152 60 T HN 0.791 nan 8.240 nan 0.000 0.510 61 E N 0.549 120.830 120.200 0.135 0.000 2.150 61 E HA -0.176 4.175 4.350 0.000 0.000 0.193 61 E C 1.538 178.247 176.600 0.183 0.000 0.985 61 E CA 0.938 57.451 56.400 0.188 0.000 0.814 61 E CB -0.157 29.629 29.700 0.144 0.000 0.752 61 E HN 0.783 nan 8.360 nan 0.000 0.466 62 E N 1.113 121.394 120.200 0.136 0.000 2.077 62 E HA -0.220 4.130 4.350 0.000 0.000 0.193 62 E C 2.064 178.759 176.600 0.158 0.000 0.989 62 E CA 1.710 58.181 56.400 0.120 0.000 0.800 62 E CB 0.048 29.798 29.700 0.084 0.000 0.746 62 E HN 0.602 nan 8.360 nan 0.000 0.452 63 E N -0.477 119.847 120.200 0.205 0.000 2.400 63 E HA -0.072 4.278 4.350 0.000 0.000 0.195 63 E C 0.617 177.478 176.600 0.435 0.000 1.012 63 E CA -0.162 56.401 56.400 0.271 0.000 0.875 63 E CB -0.066 29.772 29.700 0.229 0.000 0.859 63 E HN 0.033 nan 8.360 nan 0.000 0.498 64 F N 4.034 124.118 119.950 0.224 0.000 2.659 64 F HA 0.171 4.698 4.527 0.000 0.000 0.360 64 F C 0.147 176.015 175.800 0.113 0.000 1.218 64 F CA -1.445 56.650 58.000 0.159 0.000 1.317 64 F CB -0.216 38.820 39.000 0.060 0.000 1.697 64 F HN -0.095 nan 8.300 nan 0.000 0.637 65 V N 0.228 120.173 119.914 0.052 0.000 3.214 65 V HA 0.330 4.450 4.120 0.000 0.000 0.306 65 V C 0.462 176.480 176.094 -0.126 0.000 1.078 65 V CA -1.206 61.079 62.300 -0.025 0.000 1.077 65 V CB 0.600 32.444 31.823 0.035 0.000 1.121 65 V HN 0.408 nan 8.190 nan 0.000 0.468 66 E N 1.115 121.259 120.200 -0.093 0.000 2.502 66 E HA 0.445 4.795 4.350 0.000 0.000 0.261 66 E C 0.355 176.904 176.600 -0.085 0.000 0.974 66 E CA 1.014 57.363 56.400 -0.085 0.000 0.936 66 E CB 0.390 30.064 29.700 -0.044 0.000 0.926 66 E HN 1.192 nan 8.360 nan 0.000 0.459 67 G N 1.809 110.557 108.800 -0.086 0.000 2.315 67 G HA2 0.258 4.218 3.960 0.000 0.000 0.294 67 G HA3 0.258 4.218 3.960 0.000 0.000 0.294 67 G C -1.337 173.409 174.900 -0.256 0.000 1.300 67 G CA -1.066 43.898 45.100 -0.227 0.000 0.843 67 G HN 0.384 nan 8.290 nan 0.000 0.527 68 I N 0.629 120.970 120.570 -0.382 0.000 2.359 68 I HA 0.502 4.672 4.170 0.000 0.000 0.294 68 I C -0.846 175.008 176.117 -0.438 0.000 0.987 68 I CA -0.650 60.482 61.300 -0.279 0.000 1.225 68 I CB 1.319 39.238 38.000 -0.135 0.000 1.366 68 I HN 0.399 nan 8.210 nan 0.000 0.466 69 Y N 4.504 124.576 120.300 -0.381 0.000 2.524 69 Y HA 0.523 5.073 4.550 0.000 0.000 0.344 69 Y C -0.132 175.582 175.900 -0.311 0.000 1.012 69 Y CA -0.962 56.923 58.100 -0.357 0.000 1.068 69 Y CB 1.893 39.938 38.460 -0.691 0.000 1.249 69 Y HN 0.384 nan 8.280 nan 0.000 0.468 70 K N 1.485 121.857 120.400 -0.046 0.000 2.426 70 K HA 0.732 5.052 4.320 0.000 0.000 0.254 70 K C -2.095 174.554 176.600 0.082 0.000 0.936 70 K CA -0.597 55.574 56.287 -0.193 0.000 0.801 70 K CB 1.388 33.313 32.500 -0.957 0.000 1.139 70 K HN 0.525 nan 8.250 nan 0.000 0.424 71 V N 4.183 124.173 119.914 0.127 0.000 2.347 71 V HA 0.260 4.380 4.120 0.000 0.000 0.280 71 V C -0.435 175.705 176.094 0.075 0.000 1.021 71 V CA -0.637 61.740 62.300 0.129 0.000 0.847 71 V CB 1.191 33.104 31.823 0.149 0.000 0.990 71 V HN 0.834 nan 8.190 nan 0.000 0.444 72 E N 5.790 126.045 120.200 0.091 0.000 2.133 72 E HA 0.551 4.902 4.350 0.000 0.000 0.274 72 E C -1.289 175.323 176.600 0.020 0.000 0.930 72 E CA -0.599 55.828 56.400 0.045 0.000 0.770 72 E CB 1.337 31.062 29.700 0.042 0.000 1.104 72 E HN 0.655 nan 8.360 nan 0.000 0.403 73 I N 3.779 124.340 120.570 -0.015 0.000 2.378 73 I HA 0.173 4.343 4.170 0.000 0.000 0.291 73 I C -0.571 175.542 176.117 -0.007 0.000 0.992 73 I CA -0.881 60.385 61.300 -0.057 0.000 1.154 73 I CB 1.609 39.525 38.000 -0.139 0.000 1.315 73 I HN 0.442 nan 8.210 nan 0.000 0.448 74 D N 4.852 125.256 120.400 0.006 0.000 2.631 74 D HA 0.056 4.696 4.640 0.000 0.000 0.227 74 D C 1.549 177.882 176.300 0.055 0.000 1.146 74 D CA 0.035 54.078 54.000 0.072 0.000 1.009 74 D CB 0.711 41.563 40.800 0.087 0.000 1.057 74 D HN 0.629 nan 8.370 nan 0.000 0.509 75 T N -1.762 112.829 114.554 0.062 0.000 2.821 75 T HA -0.177 4.174 4.350 0.000 0.000 0.267 75 T C 1.762 176.596 174.700 0.223 0.000 1.046 75 T CA 0.655 62.796 62.100 0.069 0.000 1.139 75 T CB 0.207 69.145 68.868 0.118 0.000 0.871 75 T HN 0.188 nan 8.240 nan 0.000 0.454 76 K N 1.056 121.604 120.400 0.246 0.000 2.063 76 K HA -0.099 4.221 4.320 0.000 0.000 0.208 76 K C 2.550 179.278 176.600 0.213 0.000 1.048 76 K CA 1.585 58.031 56.287 0.266 0.000 0.928 76 K CB -0.364 32.236 32.500 0.168 0.000 0.713 76 K HN 0.353 nan 8.250 nan 0.000 0.442 77 S N 0.033 115.821 115.700 0.147 0.000 2.382 77 S HA -0.166 4.304 4.470 0.000 0.000 0.228 77 S C 1.545 176.193 174.600 0.081 0.000 1.027 77 S CA 1.185 59.448 58.200 0.104 0.000 0.991 77 S CB -0.451 62.801 63.200 0.085 0.000 0.823 77 S HN 0.432 nan 8.310 nan 0.000 0.469 78 Y N 0.944 121.194 120.300 -0.083 0.000 2.114 78 Y HA -0.201 4.349 4.550 0.000 0.000 0.284 78 Y C 1.861 177.653 175.900 -0.179 0.000 1.143 78 Y CA 1.362 59.326 58.100 -0.226 0.000 1.135 78 Y CB -0.639 37.551 38.460 -0.450 0.000 0.980 78 Y HN 0.285 nan 8.280 nan 0.000 0.499 79 W N 0.751 122.069 121.300 0.030 0.000 2.381 79 W HA -0.119 4.541 4.660 0.000 0.000 0.301 79 W C 2.435 178.916 176.519 -0.063 0.000 1.205 79 W CA 1.239 58.558 57.345 -0.044 0.000 1.285 79 W CB -0.243 29.277 29.460 0.100 0.000 1.133 79 W HN -0.096 nan 8.180 nan 0.000 0.521 80 K N 0.297 120.817 120.400 0.201 0.000 2.063 80 K HA -0.188 4.132 4.320 0.000 0.000 0.208 80 K C 2.241 178.863 176.600 0.037 0.000 1.048 80 K CA 1.607 57.960 56.287 0.109 0.000 0.928 80 K CB -0.619 31.936 32.500 0.092 0.000 0.713 80 K HN 0.131 nan 8.250 nan 0.000 0.442 81 A N 0.666 123.472 122.820 -0.025 0.000 1.972 81 A HA -0.131 4.190 4.320 0.000 0.000 0.219 81 A C 1.782 179.318 177.584 -0.080 0.000 1.169 81 A CA 1.359 53.357 52.037 -0.065 0.000 0.635 81 A CB -0.232 18.703 19.000 -0.108 0.000 0.810 81 A HN 0.117 nan 8.150 nan 0.000 0.446 82 L N -1.351 119.810 121.223 -0.102 0.000 2.567 82 L HA 0.279 4.620 4.340 0.000 0.000 0.225 82 L C 1.637 178.525 176.870 0.031 0.000 1.119 82 L CA 0.958 55.759 54.840 -0.064 0.000 0.871 82 L CB -0.518 41.479 42.059 -0.104 0.000 1.036 82 L HN 0.597 nan 8.230 nan 0.000 0.459 83 G N 0.285 109.115 108.800 0.051 0.000 2.160 83 G HA2 -0.272 3.689 3.960 0.000 0.000 0.244 83 G HA3 -0.272 3.689 3.960 0.000 0.000 0.244 83 G C 0.186 175.134 174.900 0.081 0.000 1.022 83 G CA 0.216 45.352 45.100 0.059 0.000 0.741 83 G HN 0.290 nan 8.290 nan 0.000 0.508 84 I N 0.845 121.492 120.570 0.129 0.000 2.465 84 I HA 0.362 4.532 4.170 0.000 0.000 0.291 84 I C 0.449 176.626 176.117 0.100 0.000 1.014 84 I CA -0.832 60.528 61.300 0.101 0.000 1.093 84 I CB 2.086 40.152 38.000 0.111 0.000 1.267 84 I HN 0.036 nan 8.210 nan 0.000 0.431 85 S N 7.722 123.464 115.700 0.070 0.000 2.488 85 S HA 0.239 4.709 4.470 0.000 0.000 0.278 85 S C -2.153 172.498 174.600 0.085 0.000 1.259 85 S CA -0.712 57.548 58.200 0.100 0.000 1.061 85 S CB 0.044 63.321 63.200 0.129 0.000 0.910 85 S HN 0.398 nan 8.310 nan 0.000 0.491 86 P HA 0.382 nan 4.420 nan 0.000 0.285 86 P C 0.292 177.477 177.300 -0.191 0.000 1.280 86 P CA -0.770 62.290 63.100 -0.067 0.000 0.862 86 P CB 0.876 32.667 31.700 0.153 0.000 1.153 87 F N 0.565 120.154 119.950 -0.601 0.000 2.243 87 F HA 0.152 4.679 4.527 0.000 0.000 0.287 87 F C 0.797 176.329 175.800 -0.448 0.000 1.067 87 F CA 0.858 58.362 58.000 -0.826 0.000 1.304 87 F CB -0.705 37.477 39.000 -1.363 0.000 1.087 87 F HN 0.252 nan 8.300 nan 0.000 0.513 88 H N 0.985 119.920 119.070 -0.226 0.000 2.562 88 H HA 0.163 4.719 4.556 0.000 0.000 0.352 88 H C 1.297 176.522 175.328 -0.171 0.000 1.125 88 H CA 0.046 55.957 56.048 -0.229 0.000 1.379 88 H CB 0.629 30.462 29.762 0.120 0.000 1.464 88 H HN 0.089 nan 8.280 nan 0.000 0.563 89 E N 1.567 121.675 120.200 -0.154 0.000 2.072 89 E HA -0.091 4.260 4.350 0.000 0.000 0.191 89 E C 0.365 176.986 176.600 0.034 0.000 0.985 89 E CA 1.311 57.653 56.400 -0.097 0.000 0.801 89 E CB 0.080 29.664 29.700 -0.193 0.000 0.750 89 E HN 0.786 nan 8.360 nan 0.000 0.452 90 H N -3.527 115.591 119.070 0.081 0.000 2.935 90 H HA 0.598 5.154 4.556 0.000 0.000 0.297 90 H C -1.325 173.967 175.328 -0.059 0.000 1.423 90 H CA -0.701 55.357 56.048 0.018 0.000 1.161 90 H CB 0.679 30.443 29.762 0.004 0.000 1.841 90 H HN -0.040 nan 8.280 nan 0.000 0.506 91 A N 1.094 123.857 122.820 -0.096 0.000 2.292 91 A HA 0.453 4.773 4.320 0.000 0.000 0.319 91 A C -0.297 177.269 177.584 -0.030 0.000 1.206 91 A CA -0.607 51.195 52.037 -0.392 0.000 0.835 91 A CB 0.605 19.021 19.000 -0.974 0.000 1.164 91 A HN 0.604 nan 8.150 nan 0.000 0.505 92 E N 1.108 121.351 120.200 0.073 0.000 2.171 92 E HA 0.526 4.876 4.350 0.000 0.000 0.271 92 E C -1.371 175.282 176.600 0.089 0.000 0.916 92 E CA -0.639 55.817 56.400 0.094 0.000 0.774 92 E CB 2.256 32.022 29.700 0.109 0.000 1.128 92 E HN 0.367 nan 8.360 nan 0.000 0.403 93 V N 3.710 123.676 119.914 0.087 0.000 2.407 93 V HA 0.315 4.435 4.120 0.000 0.000 0.291 93 V C -0.600 175.629 176.094 0.225 0.000 1.018 93 V CA -0.766 61.629 62.300 0.159 0.000 0.842 93 V CB 1.650 33.561 31.823 0.147 0.000 0.996 93 V HN 0.398 nan 8.190 nan 0.000 0.426 94 V N 6.643 126.698 119.914 0.235 0.000 2.487 94 V HA 0.735 4.855 4.120 0.000 0.000 0.298 94 V C -0.587 175.706 176.094 0.331 0.000 1.028 94 V CA -0.546 61.876 62.300 0.204 0.000 0.860 94 V CB 1.352 33.253 31.823 0.131 0.000 0.991 94 V HN 0.826 nan 8.190 nan 0.000 0.427 95 F N 1.113 121.152 119.950 0.147 0.000 2.668 95 F HA 0.774 5.301 4.527 0.000 0.000 0.309 95 F C -0.493 175.391 175.800 0.141 0.000 1.117 95 F CA -0.860 57.219 58.000 0.131 0.000 0.951 95 F CB 1.494 40.562 39.000 0.113 0.000 1.323 95 F HN 0.230 nan 8.300 nan 0.000 0.451 96 T N 2.128 116.817 114.554 0.224 0.000 2.799 96 T HA 0.683 5.034 4.350 0.000 0.000 0.286 96 T C -0.088 174.740 174.700 0.213 0.000 0.973 96 T CA -0.177 61.987 62.100 0.107 0.000 1.035 96 T CB 1.131 70.058 68.868 0.099 0.000 0.932 96 T HN 0.902 nan 8.240 nan 0.000 0.469 97 A N 3.901 126.747 122.820 0.043 0.000 2.320 97 A HA 0.495 4.815 4.320 0.000 0.000 0.287 97 A C 0.278 177.876 177.584 0.024 0.000 1.181 97 A CA -0.636 51.357 52.037 -0.072 0.000 0.831 97 A CB 0.062 18.705 19.000 -0.595 0.000 1.102 97 A HN 0.892 nan 8.150 nan 0.000 0.513 98 N N 2.247 121.045 118.700 0.164 0.000 2.461 98 N HA 0.131 4.871 4.740 0.000 0.000 0.284 98 N C -0.825 174.761 175.510 0.127 0.000 1.049 98 N CA -0.620 52.503 53.050 0.122 0.000 0.889 98 N CB 1.294 39.861 38.487 0.134 0.000 1.365 98 N HN 0.503 nan 8.380 nan 0.000 0.499 99 D N 1.307 121.751 120.400 0.073 0.000 2.178 99 D HA -0.164 4.476 4.640 0.000 0.000 0.201 99 D C 2.004 178.341 176.300 0.061 0.000 0.980 99 D CA 1.384 55.426 54.000 0.070 0.000 0.842 99 D CB 0.036 40.862 40.800 0.044 0.000 0.948 99 D HN 0.697 nan 8.370 nan 0.000 0.472 100 S N -0.206 115.525 115.700 0.052 0.000 2.400 100 S HA -0.047 4.423 4.470 0.000 0.000 0.232 100 S C 1.399 176.020 174.600 0.034 0.000 1.025 100 S CA 1.104 59.327 58.200 0.039 0.000 0.993 100 S CB -0.527 62.694 63.200 0.035 0.000 0.808 100 S HN 0.199 nan 8.310 nan 0.000 0.478 101 G N 1.452 110.277 108.800 0.042 0.000 2.531 101 G HA2 0.569 4.529 3.960 0.000 0.000 0.281 101 G HA3 0.569 4.529 3.960 0.000 0.000 0.281 101 G C -2.886 172.009 174.900 -0.009 0.000 1.382 101 G CA -1.854 43.255 45.100 0.016 0.000 1.045 101 G HN 0.282 nan 8.290 nan 0.000 0.533 102 P HA 0.205 nan 4.420 nan 0.000 0.266 102 P C -0.270 176.938 177.300 -0.154 0.000 1.193 102 P CA 0.142 63.175 63.100 -0.111 0.000 0.770 102 P CB 0.526 32.127 31.700 -0.165 0.000 0.836 103 R N 0.949 121.402 120.500 -0.079 0.000 2.633 103 R HA 0.310 4.650 4.340 0.000 0.000 0.348 103 R C 0.183 176.515 176.300 0.054 0.000 1.100 103 R CA -0.156 55.967 56.100 0.038 0.000 1.068 103 R CB 0.045 30.400 30.300 0.091 0.000 1.351 103 R HN 0.241 nan 8.270 nan 0.000 0.575 104 R N 0.212 120.649 120.500 -0.105 0.000 2.514 104 R HA 0.355 4.696 4.340 0.000 0.000 0.296 104 R C -1.674 174.523 176.300 -0.173 0.000 1.012 104 R CA -0.550 55.529 56.100 -0.035 0.000 0.897 104 R CB 0.742 31.020 30.300 -0.037 0.000 1.184 104 R HN -0.017 nan 8.270 nan 0.000 0.440 105 Y N 2.043 122.325 120.300 -0.030 0.000 2.328 105 Y HA 0.381 4.931 4.550 0.000 0.000 0.333 105 Y C -0.155 175.664 175.900 -0.135 0.000 0.958 105 Y CA -0.598 57.450 58.100 -0.087 0.000 1.167 105 Y CB 2.582 40.988 38.460 -0.090 0.000 1.151 105 Y HN 0.441 nan 8.280 nan 0.000 0.470 106 T N 5.467 120.010 114.554 -0.020 0.000 2.756 106 T HA 0.432 4.782 4.350 0.000 0.000 0.290 106 T C -0.284 174.368 174.700 -0.081 0.000 0.985 106 T CA -0.500 61.563 62.100 -0.063 0.000 0.955 106 T CB 0.249 69.078 68.868 -0.066 0.000 0.930 106 T HN 0.250 nan 8.240 nan 0.000 0.451 107 I N 3.689 124.198 120.570 -0.102 0.000 2.297 107 I HA 0.491 4.661 4.170 0.000 0.000 0.291 107 I C 0.553 176.618 176.117 -0.086 0.000 1.033 107 I CA -0.925 60.312 61.300 -0.105 0.000 1.253 107 I CB 0.153 38.088 38.000 -0.109 0.000 1.396 107 I HN 0.625 nan 8.210 nan 0.000 0.476 108 A N 5.754 128.535 122.820 -0.065 0.000 2.324 108 A HA 0.925 5.245 4.320 0.000 0.000 0.330 108 A C -0.322 177.241 177.584 -0.035 0.000 1.165 108 A CA -0.498 51.506 52.037 -0.055 0.000 0.813 108 A CB 1.368 20.343 19.000 -0.042 0.000 1.197 108 A HN 0.796 nan 8.150 nan 0.000 0.484 109 A N 1.543 124.335 122.820 -0.046 0.000 2.398 109 A HA 0.633 4.953 4.320 0.000 0.000 0.301 109 A C -1.389 176.185 177.584 -0.016 0.000 1.041 109 A CA -0.389 51.632 52.037 -0.026 0.000 0.711 109 A CB 1.121 20.069 19.000 -0.086 0.000 1.240 109 A HN 1.473 nan 8.150 nan 0.000 0.420 110 L N 3.471 124.723 121.223 0.048 0.000 2.280 110 L HA 0.667 5.007 4.340 0.000 0.000 0.287 110 L C -1.171 175.788 176.870 0.149 0.000 1.023 110 L CA -0.243 54.641 54.840 0.072 0.000 0.819 110 L CB 0.795 42.899 42.059 0.075 0.000 1.212 110 L HN 0.614 nan 8.230 nan 0.000 0.420 111 L N 4.445 125.769 121.223 0.168 0.000 2.307 111 L HA 0.662 5.002 4.340 0.000 0.000 0.284 111 L C 0.010 177.210 176.870 0.551 0.000 1.023 111 L CA -0.343 54.705 54.840 0.346 0.000 0.810 111 L CB 1.656 43.858 42.059 0.237 0.000 1.231 111 L HN 0.612 nan 8.230 nan 0.000 0.423 112 S N 2.020 118.029 115.700 0.514 0.000 2.634 112 S HA 0.476 4.946 4.470 0.000 0.000 0.296 112 S C -2.003 172.615 174.600 0.031 0.000 1.104 112 S CA -1.025 57.358 58.200 0.304 0.000 0.920 112 S CB 2.337 65.632 63.200 0.157 0.000 1.111 112 S HN 0.375 nan 8.310 nan 0.000 0.493 113 P HA -0.052 nan 4.420 nan 0.000 0.216 113 P C 0.118 177.386 177.300 -0.054 0.000 1.150 113 P CA 1.362 64.044 63.100 -0.697 0.000 0.837 113 P CB 0.067 31.451 31.700 -0.528 0.000 0.786 114 Y N -1.836 118.442 120.300 -0.036 0.000 2.584 114 Y HA 0.471 5.021 4.550 0.000 0.000 0.254 114 Y C 0.603 176.580 175.900 0.129 0.000 1.177 114 Y CA -0.099 58.028 58.100 0.045 0.000 1.216 114 Y CB 0.613 39.003 38.460 -0.116 0.000 1.172 114 Y HN -0.162 nan 8.280 nan 0.000 0.529 115 S N -0.016 115.848 115.700 0.273 0.000 2.537 115 S HA 0.628 5.098 4.470 0.000 0.000 0.271 115 S C -1.799 172.900 174.600 0.166 0.000 1.148 115 S CA -0.506 57.785 58.200 0.152 0.000 0.868 115 S CB 0.712 63.959 63.200 0.079 0.000 1.115 115 S HN 0.174 nan 8.310 nan 0.000 0.461 116 Y N 0.253 120.556 120.300 0.005 0.000 2.597 116 Y HA 0.843 5.393 4.550 0.000 0.000 0.340 116 Y C -0.650 175.247 175.900 -0.005 0.000 1.097 116 Y CA -0.919 57.182 58.100 0.001 0.000 1.037 116 Y CB 1.023 39.453 38.460 -0.049 0.000 1.305 116 Y HN 0.633 nan 8.280 nan 0.000 0.463 117 S N 0.687 116.525 115.700 0.230 0.000 2.536 117 S HA 0.825 5.295 4.470 0.000 0.000 0.298 117 S C -0.954 173.763 174.600 0.196 0.000 1.083 117 S CA -0.570 57.716 58.200 0.144 0.000 0.995 117 S CB 1.979 65.221 63.200 0.070 0.000 1.058 117 S HN 1.071 nan 8.310 nan 0.000 0.488 118 T N 1.018 115.664 114.554 0.153 0.000 2.909 118 T HA 0.748 5.098 4.350 0.000 0.000 0.299 118 T C -1.351 173.383 174.700 0.056 0.000 1.073 118 T CA -0.231 61.932 62.100 0.104 0.000 0.999 118 T CB 1.703 70.648 68.868 0.128 0.000 1.098 118 T HN 0.824 nan 8.240 nan 0.000 0.477 119 T N 2.453 117.019 114.554 0.021 0.000 2.916 119 T HA 0.750 5.100 4.350 0.000 0.000 0.305 119 T C -1.020 173.665 174.700 -0.026 0.000 1.119 119 T CA -0.668 61.434 62.100 0.003 0.000 1.008 119 T CB 1.624 70.493 68.868 0.002 0.000 1.129 119 T HN 0.876 nan 8.240 nan 0.000 0.480 120 A N 1.999 124.799 122.820 -0.034 0.000 2.288 120 A HA 0.739 5.059 4.320 0.000 0.000 0.320 120 A C -0.490 177.061 177.584 -0.055 0.000 1.217 120 A CA -0.606 51.394 52.037 -0.062 0.000 0.840 120 A CB 0.575 19.533 19.000 -0.070 0.000 1.179 120 A HN 0.679 nan 8.150 nan 0.000 0.504 121 V N 3.723 123.597 119.914 -0.066 0.000 2.328 121 V HA 0.387 4.507 4.120 0.000 0.000 0.278 121 V C -0.378 175.647 176.094 -0.115 0.000 1.021 121 V CA -0.425 61.833 62.300 -0.072 0.000 0.838 121 V CB 1.117 32.907 31.823 -0.056 0.000 0.999 121 V HN 0.596 nan 8.190 nan 0.000 0.447 122 V N 5.116 124.942 119.914 -0.147 0.000 2.378 122 V HA 0.724 4.844 4.120 0.000 0.000 0.288 122 V C 0.281 176.259 176.094 -0.194 0.000 1.016 122 V CA -0.161 61.981 62.300 -0.264 0.000 0.840 122 V CB 1.833 33.463 31.823 -0.321 0.000 0.994 122 V HN 1.037 nan 8.190 nan 0.000 0.431 123 T N 0.274 114.716 114.554 -0.187 0.000 2.804 123 T HA 0.397 4.747 4.350 0.000 0.000 0.290 123 T C 0.498 175.137 174.700 -0.102 0.000 1.099 123 T CA -0.643 61.389 62.100 -0.114 0.000 1.011 123 T CB 2.171 70.993 68.868 -0.075 0.000 1.291 123 T HN 0.323 nan 8.240 nan 0.000 0.523 124 N N 0.450 119.113 118.700 -0.061 0.000 2.368 124 N HA 0.165 4.905 4.740 0.000 0.000 0.178 124 N C -1.419 174.079 175.510 -0.020 0.000 1.021 124 N CA 0.129 53.155 53.050 -0.039 0.000 0.875 124 N CB -0.252 38.219 38.487 -0.026 0.000 1.020 124 N HN 0.595 nan 8.380 nan 0.000 0.433 125 P HA 0.000 nan 4.420 nan 0.000 0.216 125 P CA 0.000 63.096 63.100 -0.006 0.000 0.800 125 P CB 0.000 31.696 31.700 -0.007 0.000 0.726