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 1u9d_1_A DATA FIRST_RESID -14 DATA SEQUENCE GVDLGTENLY FSSNAXPHLR FRAVEAHIVE SLVPTLLNEL SSLLSTARNA DATA SEQUENCE FTFELINTQY FAEGGVYPXV EVLWFGREQQ TQDQIAQVIT DQIRQLLGAD DATA SEQUENCE SHLAVVFIPL QRTAYYLDGQ HF 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 -14 G HA2 0.000 nan 3.960 nan 0.000 0.244 -14 G HA3 0.000 3.958 3.960 -0.004 0.000 0.244 -14 G C 0.000 174.894 174.900 -0.010 0.000 0.946 -14 G CA 0.000 45.093 45.100 -0.011 0.000 0.502 -13 V N -1.898 117.987 119.914 -0.049 0.000 3.385 -13 V HA 0.680 4.798 4.120 -0.004 0.000 0.301 -13 V C -0.199 175.931 176.094 0.059 0.000 1.082 -13 V CA -0.184 62.094 62.300 -0.037 0.000 1.085 -13 V CB 1.746 33.428 31.823 -0.235 0.000 1.152 -13 V HN 0.696 nan 8.190 nan 0.000 0.465 -12 D N 1.106 121.611 120.400 0.176 0.000 2.473 -12 D HA 0.346 4.984 4.640 -0.004 0.000 0.226 -12 D C 0.185 176.562 176.300 0.128 0.000 1.089 -12 D CA -0.201 53.864 54.000 0.108 0.000 0.883 -12 D CB 0.479 41.303 40.800 0.040 0.000 1.029 -12 D HN 0.609 nan 8.370 nan 0.000 0.517 -11 L N 2.650 123.922 121.223 0.081 0.000 2.791 -11 L HA 0.360 4.698 4.340 -0.004 0.000 0.239 -11 L C 1.890 178.775 176.870 0.025 0.000 1.203 -11 L CA -0.173 54.706 54.840 0.066 0.000 1.002 -11 L CB 0.736 42.822 42.059 0.045 0.000 1.295 -11 L HN 0.436 nan 8.230 nan 0.000 0.504 -10 G N -0.621 108.185 108.800 0.010 0.000 2.576 -10 G HA2 -0.097 3.860 3.960 -0.004 0.000 0.210 -10 G HA3 -0.097 3.860 3.960 -0.004 0.000 0.210 -10 G C 0.856 175.742 174.900 -0.022 0.000 1.143 -10 G CA 0.443 45.542 45.100 -0.002 0.000 0.819 -10 G HN 0.299 nan 8.290 nan 0.000 0.534 -9 T N 0.652 115.178 114.554 -0.046 0.000 2.771 -9 T HA 0.348 4.695 4.350 -0.004 0.000 0.291 -9 T C -0.161 174.465 174.700 -0.122 0.000 0.954 -9 T CA -0.541 61.514 62.100 -0.074 0.000 1.045 -9 T CB 1.152 69.976 68.868 -0.072 0.000 0.917 -9 T HN 0.130 nan 8.240 nan 0.000 0.484 -8 E N 3.874 124.005 120.200 -0.115 0.000 2.417 -8 E HA -0.016 4.332 4.350 -0.004 0.000 0.261 -8 E C 0.275 176.692 176.600 -0.305 0.000 1.000 -8 E CA 0.149 56.456 56.400 -0.156 0.000 0.919 -8 E CB 0.193 29.829 29.700 -0.105 0.000 0.955 -8 E HN 0.780 nan 8.360 nan 0.000 0.455 -7 N N 1.605 120.019 118.700 -0.477 0.000 2.782 -7 N HA -0.238 4.500 4.740 -0.004 0.000 0.251 -7 N C 0.668 175.704 175.510 -0.790 0.000 1.101 -7 N CA 0.560 52.928 53.050 -1.136 0.000 0.764 -7 N CB -1.417 36.282 38.487 -1.313 0.000 1.122 -7 N HN 0.419 nan 8.380 nan 0.000 0.561 -6 L N -0.341 120.600 121.223 -0.470 0.000 2.042 -6 L HA -0.073 4.265 4.340 -0.004 0.000 0.210 -6 L C 1.586 178.221 176.870 -0.392 0.000 1.076 -6 L CA 1.961 56.525 54.840 -0.460 0.000 0.749 -6 L CB -0.439 41.204 42.059 -0.694 0.000 0.893 -6 L HN 0.386 nan 8.230 nan 0.000 0.432 -5 Y N -1.879 118.385 120.300 -0.060 0.000 2.461 -5 Y HA 0.132 4.680 4.550 -0.004 0.000 0.277 -5 Y C 0.471 176.498 175.900 0.212 0.000 1.182 -5 Y CA -1.143 56.968 58.100 0.017 0.000 1.276 -5 Y CB -0.182 38.216 38.460 -0.103 0.000 1.087 -5 Y HN -0.085 nan 8.280 nan 0.000 0.519 -4 F N 0.373 120.376 119.950 0.088 0.000 2.629 -4 F HA -0.093 4.432 4.527 -0.004 0.000 0.369 -4 F C 1.813 177.639 175.800 0.042 0.000 1.125 -4 F CA -0.094 57.936 58.000 0.051 0.000 1.330 -4 F CB 0.510 39.527 39.000 0.028 0.000 1.071 -4 F HN -0.097 nan 8.300 nan 0.000 0.595 -3 S N 1.201 116.996 115.700 0.157 0.000 2.419 -3 S HA -0.149 4.319 4.470 -0.004 0.000 0.233 -3 S C 2.160 176.789 174.600 0.048 0.000 1.016 -3 S CA 1.406 59.638 58.200 0.054 0.000 0.974 -3 S CB -0.244 62.944 63.200 -0.019 0.000 0.786 -3 S HN 0.750 nan 8.310 nan 0.000 0.492 -2 S N 1.050 116.807 115.700 0.094 0.000 2.453 -2 S HA 0.012 4.480 4.470 -0.004 0.000 0.231 -2 S C 0.825 175.478 174.600 0.089 0.000 1.005 -2 S CA 0.383 58.633 58.200 0.082 0.000 0.949 -2 S CB -0.553 62.717 63.200 0.118 0.000 0.774 -2 S HN 0.479 nan 8.310 nan 0.000 0.510 -1 N N 2.595 121.374 118.700 0.131 0.000 2.555 -1 N HA 0.499 5.236 4.740 -0.004 0.000 0.244 -1 N C -0.153 175.389 175.510 0.052 0.000 1.114 -1 N CA 0.066 53.148 53.050 0.055 0.000 0.963 -1 N CB 0.397 38.912 38.487 0.048 0.000 1.276 -1 N HN 0.474 nan 8.380 nan 0.000 0.510 3 H N 2.098 121.051 119.070 -0.194 0.000 2.595 3 H HA 0.403 4.957 4.556 -0.004 0.000 0.313 3 H C -0.483 174.705 175.328 -0.233 0.000 1.023 3 H CA -0.542 55.391 56.048 -0.192 0.000 1.218 3 H CB 1.903 31.596 29.762 -0.116 0.000 1.403 3 H HN 0.170 nan 8.280 nan 0.000 0.477 4 L N 4.172 125.270 121.223 -0.209 0.000 2.275 4 L HA 0.339 4.676 4.340 -0.004 0.000 0.288 4 L C 0.550 177.282 176.870 -0.231 0.000 1.046 4 L CA -0.085 54.572 54.840 -0.305 0.000 0.805 4 L CB 0.880 42.752 42.059 -0.313 0.000 1.193 4 L HN 0.384 nan 8.230 nan 0.000 0.426 5 R N 3.455 123.751 120.500 -0.340 0.000 2.393 5 R HA 0.495 4.833 4.340 -0.004 0.000 0.315 5 R C -1.390 174.724 176.300 -0.310 0.000 0.952 5 R CA -0.527 55.471 56.100 -0.170 0.000 0.842 5 R CB 1.374 31.622 30.300 -0.086 0.000 1.163 5 R HN 0.291 nan 8.270 nan 0.000 0.450 6 F N 2.920 122.885 119.950 0.025 0.000 2.385 6 F HA 0.448 4.973 4.527 -0.003 0.000 0.360 6 F C 0.715 176.521 175.800 0.009 0.000 1.122 6 F CA -0.528 57.477 58.000 0.009 0.000 1.090 6 F CB 1.130 40.145 39.000 0.024 0.000 1.150 6 F HN 0.164 nan 8.300 nan 0.000 0.472 7 R N 2.138 122.691 120.500 0.090 0.000 2.670 7 R HA 0.690 5.028 4.340 -0.004 0.000 0.289 7 R C 0.116 176.295 176.300 -0.203 0.000 0.965 7 R CA -0.878 55.241 56.100 0.032 0.000 0.899 7 R CB 1.866 32.200 30.300 0.057 0.000 1.173 7 R HN 0.763 nan 8.270 nan 0.000 0.456 8 A N 0.552 123.098 122.820 -0.457 0.000 2.822 8 A HA -0.160 4.157 4.320 -0.004 0.000 0.287 8 A C 0.020 177.477 177.584 -0.212 0.000 1.479 8 A CA 0.993 52.681 52.037 -0.581 0.000 0.779 8 A CB -2.107 16.363 19.000 -0.883 0.000 1.022 8 A HN 0.521 nan 8.150 nan 0.000 0.532 9 V N -2.762 117.103 119.914 -0.083 0.000 2.656 9 V HA 0.780 4.898 4.120 -0.004 0.000 0.307 9 V C 0.271 176.342 176.094 -0.037 0.000 1.051 9 V CA -1.008 61.274 62.300 -0.029 0.000 0.893 9 V CB 1.847 33.697 31.823 0.045 0.000 0.999 9 V HN 0.502 nan 8.190 nan 0.000 0.426 10 E N 2.346 122.514 120.200 -0.053 0.000 2.413 10 E HA 0.257 4.605 4.350 -0.004 0.000 0.263 10 E C 1.300 177.833 176.600 -0.111 0.000 1.015 10 E CA 0.633 56.984 56.400 -0.082 0.000 0.916 10 E CB 1.913 31.569 29.700 -0.074 0.000 0.947 10 E HN 0.975 nan 8.360 nan 0.000 0.440 11 A N 5.639 128.352 122.820 -0.179 0.000 1.908 11 A HA -0.222 4.096 4.320 -0.004 0.000 0.218 11 A C 1.686 179.190 177.584 -0.133 0.000 1.181 11 A CA 1.494 53.423 52.037 -0.180 0.000 0.627 11 A CB -0.574 18.287 19.000 -0.231 0.000 0.818 11 A HN 0.720 nan 8.150 nan 0.000 0.445 12 H N -0.344 118.691 119.070 -0.059 0.000 2.423 12 H HA -0.038 4.517 4.556 -0.003 0.000 0.297 12 H C 2.113 177.387 175.328 -0.089 0.000 1.075 12 H CA 1.216 57.224 56.048 -0.067 0.000 1.342 12 H CB -0.365 29.367 29.762 -0.050 0.000 1.395 12 H HN 0.359 nan 8.280 nan 0.000 0.530 13 I N 0.383 120.962 120.570 0.015 0.000 2.142 13 I HA -0.206 3.962 4.170 -0.004 0.000 0.240 13 I C 2.574 178.611 176.117 -0.134 0.000 1.078 13 I CA 0.791 62.062 61.300 -0.048 0.000 1.343 13 I CB -1.121 36.850 38.000 -0.048 0.000 1.046 13 I HN 0.039 nan 8.210 nan 0.000 0.405 14 V N 0.875 120.670 119.914 -0.198 0.000 2.332 14 V HA -0.256 3.861 4.120 -0.004 0.000 0.248 14 V C 2.436 178.338 176.094 -0.320 0.000 1.055 14 V CA 1.669 63.733 62.300 -0.393 0.000 1.038 14 V CB -0.752 30.816 31.823 -0.425 0.000 0.651 14 V HN 0.431 nan 8.190 nan 0.000 0.450 15 E N 0.132 120.226 120.200 -0.175 0.000 2.110 15 E HA -0.160 4.187 4.350 -0.004 0.000 0.193 15 E C 2.379 178.894 176.600 -0.142 0.000 0.988 15 E CA 1.549 57.870 56.400 -0.130 0.000 0.804 15 E CB -0.167 29.513 29.700 -0.034 0.000 0.745 15 E HN 0.564 nan 8.360 nan 0.000 0.458 16 S N 0.814 116.441 115.700 -0.123 0.000 2.387 16 S HA -0.044 4.423 4.470 -0.004 0.000 0.226 16 S C 1.953 176.465 174.600 -0.147 0.000 1.026 16 S CA 0.440 58.571 58.200 -0.115 0.000 0.972 16 S CB -0.033 63.118 63.200 -0.081 0.000 0.814 16 S HN 0.180 nan 8.310 nan 0.000 0.477 17 L N 1.165 122.274 121.223 -0.190 0.000 2.109 17 L HA -0.041 4.297 4.340 -0.004 0.000 0.207 17 L C 2.198 178.913 176.870 -0.258 0.000 1.086 17 L CA 0.767 55.488 54.840 -0.197 0.000 0.760 17 L CB -0.231 41.682 42.059 -0.243 0.000 0.910 17 L HN 0.171 nan 8.230 nan 0.000 0.437 18 V N 0.534 120.223 119.914 -0.374 0.000 2.295 18 V HA -0.164 3.953 4.120 -0.004 0.000 0.246 18 V C -0.340 175.442 176.094 -0.521 0.000 1.049 18 V CA 1.954 63.896 62.300 -0.597 0.000 1.024 18 V CB -1.535 29.881 31.823 -0.679 0.000 0.648 18 V HN 0.367 nan 8.190 nan 0.000 0.447 19 P HA -0.140 nan 4.420 nan 0.000 0.216 19 P C 1.909 179.101 177.300 -0.181 0.000 1.150 19 P CA 2.264 65.224 63.100 -0.233 0.000 0.837 19 P CB -0.343 31.262 31.700 -0.158 0.000 0.786 20 T N -3.061 111.400 114.554 -0.154 0.000 2.857 20 T HA -0.035 4.313 4.350 -0.004 0.000 0.266 20 T C 1.949 176.592 174.700 -0.095 0.000 1.048 20 T CA 0.646 62.684 62.100 -0.104 0.000 1.139 20 T CB -1.209 67.612 68.868 -0.079 0.000 0.874 20 T HN -0.012 nan 8.240 nan 0.000 0.455 21 L N -0.094 121.063 121.223 -0.110 0.000 2.056 21 L HA 0.043 4.381 4.340 -0.004 0.000 0.207 21 L C 2.608 179.433 176.870 -0.074 0.000 1.078 21 L CA 1.029 55.844 54.840 -0.041 0.000 0.749 21 L CB -0.481 41.618 42.059 0.066 0.000 0.901 21 L HN 0.280 nan 8.230 nan 0.000 0.433 22 L N 0.254 121.384 121.223 -0.155 0.000 2.042 22 L HA -0.234 4.104 4.340 -0.004 0.000 0.210 22 L C 2.216 178.971 176.870 -0.191 0.000 1.076 22 L CA 1.782 56.520 54.840 -0.170 0.000 0.749 22 L CB -0.882 41.088 42.059 -0.147 0.000 0.893 22 L HN 0.253 nan 8.230 nan 0.000 0.432 23 N N -0.050 118.576 118.700 -0.124 0.000 2.043 23 N HA -0.243 4.494 4.740 -0.004 0.000 0.193 23 N C 1.879 177.348 175.510 -0.067 0.000 1.037 23 N CA 1.798 54.800 53.050 -0.081 0.000 0.851 23 N CB -0.263 38.188 38.487 -0.060 0.000 1.027 23 N HN 0.547 nan 8.380 nan 0.000 0.422 24 E N 0.423 120.587 120.200 -0.060 0.000 2.072 24 E HA -0.031 4.317 4.350 -0.004 0.000 0.191 24 E C 2.042 178.629 176.600 -0.023 0.000 0.985 24 E CA 0.512 56.896 56.400 -0.027 0.000 0.801 24 E CB 0.032 29.727 29.700 -0.009 0.000 0.750 24 E HN 0.243 nan 8.360 nan 0.000 0.452 25 L N 0.617 121.794 121.223 -0.078 0.000 2.093 25 L HA -0.141 4.196 4.340 -0.004 0.000 0.208 25 L C 2.733 179.588 176.870 -0.025 0.000 1.085 25 L CA 1.261 56.066 54.840 -0.058 0.000 0.755 25 L CB -0.453 41.513 42.059 -0.155 0.000 0.904 25 L HN 0.218 nan 8.230 nan 0.000 0.435 26 S N -1.375 114.215 115.700 -0.185 0.000 2.383 26 S HA -0.129 4.339 4.470 -0.004 0.000 0.227 26 S C 2.096 176.762 174.600 0.110 0.000 1.026 26 S CA 1.190 59.418 58.200 0.048 0.000 0.981 26 S CB -0.329 62.875 63.200 0.006 0.000 0.818 26 S HN 0.290 nan 8.310 nan 0.000 0.472 27 S N 2.183 117.913 115.700 0.051 0.000 2.348 27 S HA 0.027 4.495 4.470 -0.004 0.000 0.221 27 S C 1.773 176.422 174.600 0.081 0.000 1.033 27 S CA 1.226 59.462 58.200 0.059 0.000 1.010 27 S CB -0.716 62.504 63.200 0.033 0.000 0.891 27 S HN 0.441 nan 8.310 nan 0.000 0.442 28 L N 1.514 122.788 121.223 0.084 0.000 2.042 28 L HA 0.005 4.343 4.340 -0.004 0.000 0.210 28 L C 1.661 178.609 176.870 0.129 0.000 1.076 28 L CA 1.781 56.680 54.840 0.099 0.000 0.749 28 L CB -0.370 41.751 42.059 0.102 0.000 0.893 28 L HN 0.290 nan 8.230 nan 0.000 0.432 29 L N -1.513 119.819 121.223 0.181 0.000 2.607 29 L HA 0.183 4.521 4.340 -0.004 0.000 0.228 29 L C 0.927 177.904 176.870 0.178 0.000 1.123 29 L CA 0.215 55.177 54.840 0.203 0.000 0.890 29 L CB -0.155 42.082 42.059 0.297 0.000 1.103 29 L HN 0.166 nan 8.230 nan 0.000 0.468 30 S N 0.342 116.139 115.700 0.162 0.000 3.631 30 S HA -0.156 4.312 4.470 -0.004 0.000 0.366 30 S C 0.328 175.023 174.600 0.158 0.000 0.993 30 S CA 0.742 59.027 58.200 0.142 0.000 1.167 30 S CB -1.401 61.872 63.200 0.122 0.000 0.909 30 S HN 0.525 nan 8.310 nan 0.000 0.478 31 T N 1.403 116.077 114.554 0.199 0.000 2.908 31 T HA 0.708 5.056 4.350 -0.004 0.000 0.290 31 T C 0.425 175.253 174.700 0.214 0.000 1.034 31 T CA 0.071 62.277 62.100 0.177 0.000 1.010 31 T CB 1.665 70.625 68.868 0.154 0.000 1.068 31 T HN 0.625 nan 8.240 nan 0.000 0.481 32 A N 2.055 124.944 122.820 0.114 0.000 2.531 32 A HA 0.167 4.484 4.320 -0.004 0.000 0.236 32 A C 1.436 179.170 177.584 0.250 0.000 1.062 32 A CA 0.099 52.206 52.037 0.117 0.000 0.760 32 A CB 0.100 19.117 19.000 0.029 0.000 0.995 32 A HN 0.979 nan 8.150 nan 0.000 0.501 33 R N 1.270 121.900 120.500 0.217 0.000 2.127 33 R HA -0.173 4.165 4.340 -0.004 0.000 0.238 33 R C 1.206 177.681 176.300 0.293 0.000 1.134 33 R CA 1.673 57.926 56.100 0.255 0.000 0.975 33 R CB -0.248 30.129 30.300 0.128 0.000 0.865 33 R HN 0.944 nan 8.270 nan 0.000 0.447 34 N N 0.516 119.322 118.700 0.177 0.000 2.521 34 N HA -0.024 4.714 4.740 -0.004 0.000 0.188 34 N C 1.000 176.558 175.510 0.081 0.000 1.146 34 N CA 0.949 54.078 53.050 0.132 0.000 0.893 34 N CB 0.099 38.634 38.487 0.079 0.000 0.975 34 N HN 0.139 nan 8.380 nan 0.000 0.451 35 A N -0.583 122.270 122.820 0.054 0.000 2.169 35 A HA 0.255 4.573 4.320 -0.004 0.000 0.212 35 A C 0.044 177.397 177.584 -0.386 0.000 1.153 35 A CA -0.114 51.811 52.037 -0.186 0.000 0.756 35 A CB -0.331 18.487 19.000 -0.302 0.000 0.813 35 A HN 0.209 nan 8.150 nan 0.000 0.471 36 F N 0.250 120.124 119.950 -0.126 0.000 2.422 36 F HA 0.509 5.034 4.527 -0.003 0.000 0.333 36 F C 0.757 176.377 175.800 -0.301 0.000 1.095 36 F CA -0.176 57.654 58.000 -0.283 0.000 1.038 36 F CB 1.944 40.799 39.000 -0.241 0.000 1.156 36 F HN 0.011 nan 8.300 nan 0.000 0.483 37 T N -0.589 113.774 114.554 -0.318 0.000 2.893 37 T HA 0.749 5.096 4.350 -0.004 0.000 0.291 37 T C -1.163 173.306 174.700 -0.384 0.000 1.028 37 T CA -0.781 61.229 62.100 -0.150 0.000 0.995 37 T CB 1.294 70.198 68.868 0.060 0.000 1.051 37 T HN 0.279 nan 8.240 nan 0.000 0.470 38 F N 0.610 120.672 119.950 0.187 0.000 2.529 38 F HA 0.636 5.161 4.527 -0.003 0.000 0.320 38 F C 0.224 176.157 175.800 0.222 0.000 1.118 38 F CA -0.797 57.356 58.000 0.256 0.000 0.915 38 F CB 2.270 41.415 39.000 0.241 0.000 1.161 38 F HN 0.797 nan 8.300 nan 0.000 0.445 39 E N 3.251 123.699 120.200 0.414 0.000 2.234 39 E HA 0.516 4.864 4.350 -0.004 0.000 0.266 39 E C -1.946 174.855 176.600 0.335 0.000 0.877 39 E CA -1.062 55.506 56.400 0.279 0.000 0.758 39 E CB 2.004 31.805 29.700 0.168 0.000 1.170 39 E HN 0.603 nan 8.360 nan 0.000 0.415 40 L N 6.029 127.383 121.223 0.220 0.000 2.264 40 L HA 0.389 4.727 4.340 -0.004 0.000 0.289 40 L C -1.174 175.779 176.870 0.139 0.000 1.044 40 L CA -0.454 54.494 54.840 0.180 0.000 0.807 40 L CB 0.871 42.978 42.059 0.081 0.000 1.192 40 L HN 0.540 nan 8.230 nan 0.000 0.425 41 I N 4.848 125.510 120.570 0.154 0.000 2.331 41 I HA 0.198 4.366 4.170 -0.004 0.000 0.292 41 I C 0.247 176.440 176.117 0.127 0.000 0.998 41 I CA 0.013 61.390 61.300 0.128 0.000 1.267 41 I CB 1.031 39.118 38.000 0.145 0.000 1.386 41 I HN 0.658 nan 8.210 nan 0.000 0.476 42 N N 3.665 122.415 118.700 0.083 0.000 2.714 42 N HA 0.105 4.842 4.740 -0.004 0.000 0.298 42 N C -0.072 175.469 175.510 0.051 0.000 1.298 42 N CA -0.249 52.842 53.050 0.069 0.000 1.007 42 N CB 0.486 38.998 38.487 0.041 0.000 1.318 42 N HN 0.679 nan 8.380 nan 0.000 0.516 43 T N -2.721 111.873 114.554 0.067 0.000 2.936 43 T HA 0.421 4.768 4.350 -0.004 0.000 0.282 43 T C -0.214 174.446 174.700 -0.066 0.000 1.003 43 T CA -0.895 61.164 62.100 -0.067 0.000 1.005 43 T CB 1.690 70.418 68.868 -0.234 0.000 1.097 43 T HN -0.194 nan 8.240 nan 0.000 0.532 44 Q N 0.558 120.244 119.800 -0.189 0.000 2.312 44 Q HA 0.483 4.821 4.340 -0.004 0.000 0.263 44 Q C -1.518 174.349 176.000 -0.221 0.000 0.995 44 Q CA -0.452 55.311 55.803 -0.066 0.000 0.853 44 Q CB 1.750 30.483 28.738 -0.007 0.000 1.300 44 Q HN 0.803 nan 8.270 nan 0.000 0.448 45 Y N 1.079 121.410 120.300 0.052 0.000 2.485 45 Y HA 0.612 5.160 4.550 -0.004 0.000 0.345 45 Y C -0.674 175.299 175.900 0.122 0.000 0.998 45 Y CA -1.029 57.110 58.100 0.065 0.000 1.059 45 Y CB 1.878 40.350 38.460 0.019 0.000 1.234 45 Y HN 0.542 nan 8.280 nan 0.000 0.461 46 F N 1.825 121.852 119.950 0.127 0.000 2.565 46 F HA 0.877 5.402 4.527 -0.004 0.000 0.313 46 F C -1.160 174.681 175.800 0.069 0.000 1.091 46 F CA -0.816 57.227 58.000 0.070 0.000 0.915 46 F CB 1.440 40.459 39.000 0.032 0.000 1.208 46 F HN 0.548 nan 8.300 nan 0.000 0.453 47 A N 4.239 126.494 122.820 -0.941 0.000 2.574 47 A HA 0.494 4.811 4.320 -0.004 0.000 0.297 47 A C -1.390 175.633 177.584 -0.934 0.000 1.062 47 A CA -0.806 50.821 52.037 -0.683 0.000 0.686 47 A CB 1.289 20.133 19.000 -0.259 0.000 1.285 47 A HN 0.809 nan 8.150 nan 0.000 0.403 48 E N 0.659 120.562 120.200 -0.495 0.000 2.324 48 E HA 0.422 4.770 4.350 -0.004 0.000 0.271 48 E C 1.159 177.651 176.600 -0.180 0.000 1.028 48 E CA 1.261 57.507 56.400 -0.255 0.000 0.890 48 E CB 0.259 29.951 29.700 -0.013 0.000 1.004 48 E HN 1.967 nan 8.360 nan 0.000 0.431 49 G N 2.739 111.442 108.800 -0.161 0.000 2.176 49 G HA2 -0.117 3.841 3.960 -0.004 0.000 0.232 49 G HA3 -0.117 3.841 3.960 -0.004 0.000 0.232 49 G C 0.512 175.299 174.900 -0.188 0.000 0.986 49 G CA -0.245 44.795 45.100 -0.100 0.000 0.643 49 G HN 1.503 nan 8.290 nan 0.000 0.522 50 G N -2.163 106.455 108.800 -0.304 0.000 2.675 50 G HA2 0.308 4.266 3.960 -0.004 0.000 0.686 50 G HA3 0.308 4.266 3.960 -0.004 0.000 0.686 50 G C -0.404 174.177 174.900 -0.532 0.000 1.215 50 G CA -0.056 44.806 45.100 -0.397 0.000 0.777 50 G HN 1.491 nan 8.290 nan 0.000 0.638 51 V N 2.201 121.846 119.914 -0.447 0.000 2.465 51 V HA 0.556 4.674 4.120 -0.004 0.000 0.279 51 V C 0.095 175.917 176.094 -0.453 0.000 1.045 51 V CA -0.450 61.640 62.300 -0.349 0.000 0.938 51 V CB 0.924 32.623 31.823 -0.207 0.000 0.986 51 V HN 0.597 nan 8.190 nan 0.000 0.467 52 Y N 5.580 125.828 120.300 -0.087 0.000 2.376 52 Y HA 0.511 5.059 4.550 -0.004 0.000 0.325 52 Y C -1.402 174.433 175.900 -0.108 0.000 1.199 52 Y CA -2.317 55.745 58.100 -0.063 0.000 1.206 52 Y CB 0.607 39.062 38.460 -0.007 0.000 1.229 52 Y HN 0.482 nan 8.280 nan 0.000 0.480 56 E N 2.612 122.587 120.200 -0.376 0.000 2.216 56 E HA 0.677 5.025 4.350 -0.004 0.000 0.279 56 E C -1.071 175.267 176.600 -0.436 0.000 0.997 56 E CA -0.654 55.540 56.400 -0.342 0.000 0.817 56 E CB 2.581 32.162 29.700 -0.199 0.000 1.096 56 E HN 0.450 nan 8.360 nan 0.000 0.393 57 V N 4.878 124.459 119.914 -0.554 0.000 2.350 57 V HA 0.229 4.347 4.120 -0.004 0.000 0.285 57 V C -0.673 175.212 176.094 -0.348 0.000 1.014 57 V CA -0.698 61.251 62.300 -0.585 0.000 0.831 57 V CB 0.819 32.007 31.823 -1.059 0.000 1.000 57 V HN 0.505 nan 8.190 nan 0.000 0.433 58 L N 7.079 128.228 121.223 -0.124 0.000 2.264 58 L HA 0.700 5.038 4.340 -0.004 0.000 0.289 58 L C -0.372 176.622 176.870 0.208 0.000 1.044 58 L CA 0.300 55.175 54.840 0.058 0.000 0.807 58 L CB 0.912 43.000 42.059 0.048 0.000 1.192 58 L HN 0.823 nan 8.230 nan 0.000 0.425 59 W N 2.844 124.121 121.300 -0.039 0.000 2.923 59 W HA 0.390 5.048 4.660 -0.004 0.000 0.373 59 W C -0.864 175.576 176.519 -0.132 0.000 1.205 59 W CA -1.295 55.943 57.345 -0.180 0.000 1.180 59 W CB -0.027 29.382 29.460 -0.086 0.000 1.477 59 W HN 0.148 nan 8.180 nan 0.000 0.581 60 F N 1.983 121.838 119.950 -0.157 0.000 2.710 60 F HA 0.440 4.965 4.527 -0.004 0.000 0.298 60 F C 1.623 177.082 175.800 -0.568 0.000 1.137 60 F CA 0.908 58.724 58.000 -0.307 0.000 1.444 60 F CB -0.708 38.125 39.000 -0.278 0.000 1.111 60 F HN 0.764 nan 8.300 nan 0.000 0.580 61 G N 0.920 109.001 108.800 -1.198 0.000 2.906 61 G HA2 -0.005 3.953 3.960 -0.004 0.000 0.686 61 G HA3 -0.005 3.953 3.960 -0.004 0.000 0.686 61 G C -0.793 173.425 174.900 -1.137 0.000 1.170 61 G CA -1.190 43.140 45.100 -1.284 0.000 0.775 61 G HN 0.045 nan 8.290 nan 0.000 0.630 62 R N 0.448 120.272 120.500 -1.127 0.000 2.912 62 R HA 0.514 4.852 4.340 -0.004 0.000 0.262 62 R C 0.729 176.908 176.300 -0.202 0.000 1.057 62 R CA -0.509 55.305 56.100 -0.477 0.000 0.981 62 R CB 1.330 31.442 30.300 -0.312 0.000 1.201 62 R HN 0.993 nan 8.270 nan 0.000 0.484 63 E N 0.694 120.830 120.200 -0.106 0.000 2.438 63 E HA -0.127 4.221 4.350 -0.004 0.000 0.261 63 E C 0.435 177.020 176.600 -0.025 0.000 1.103 63 E CA -0.133 56.234 56.400 -0.055 0.000 0.959 63 E CB 0.613 30.290 29.700 -0.038 0.000 0.958 63 E HN 0.390 nan 8.360 nan 0.000 0.447 64 Q N 1.128 120.916 119.800 -0.021 0.000 2.133 64 Q HA -0.326 4.012 4.340 -0.004 0.000 0.208 64 Q C 2.073 178.061 176.000 -0.019 0.000 0.991 64 Q CA 2.598 58.388 55.803 -0.021 0.000 0.867 64 Q CB -0.248 28.481 28.738 -0.015 0.000 0.911 64 Q HN 0.719 nan 8.270 nan 0.000 0.417 65 Q N -0.949 118.847 119.800 -0.007 0.000 2.124 65 Q HA -0.093 4.244 4.340 -0.004 0.000 0.202 65 Q C 1.862 177.871 176.000 0.015 0.000 0.977 65 Q CA 2.322 58.127 55.803 0.002 0.000 0.850 65 Q CB -0.601 28.140 28.738 0.005 0.000 0.901 65 Q HN 0.496 nan 8.270 nan 0.000 0.429 66 T N 0.385 114.956 114.554 0.027 0.000 2.777 66 T HA -0.178 4.169 4.350 -0.004 0.000 0.266 66 T C 1.569 176.318 174.700 0.081 0.000 1.040 66 T CA 1.349 63.490 62.100 0.067 0.000 1.141 66 T CB -0.253 68.664 68.868 0.081 0.000 0.868 66 T HN 0.478 nan 8.240 nan 0.000 0.444 67 Q N 0.758 120.584 119.800 0.044 0.000 2.077 67 Q HA -0.221 4.117 4.340 -0.004 0.000 0.206 67 Q C 1.674 177.555 176.000 -0.198 0.000 0.989 67 Q CA 1.875 57.569 55.803 -0.182 0.000 0.853 67 Q CB -0.151 28.413 28.738 -0.290 0.000 0.907 67 Q HN 0.404 nan 8.270 nan 0.000 0.418 68 D N 0.046 120.397 120.400 -0.081 0.000 2.123 68 D HA -0.179 4.458 4.640 -0.004 0.000 0.196 68 D C 1.996 178.313 176.300 0.028 0.000 0.992 68 D CA 0.998 54.986 54.000 -0.019 0.000 0.833 68 D CB -0.198 40.600 40.800 -0.003 0.000 0.954 68 D HN 0.344 nan 8.370 nan 0.000 0.455 69 Q N -0.008 119.816 119.800 0.039 0.000 2.119 69 Q HA -0.059 4.278 4.340 -0.004 0.000 0.201 69 Q C 2.567 178.620 176.000 0.088 0.000 0.972 69 Q CA 0.567 56.406 55.803 0.061 0.000 0.847 69 Q CB -0.060 28.716 28.738 0.064 0.000 0.903 69 Q HN 0.414 nan 8.270 nan 0.000 0.433 70 I N 0.518 121.158 120.570 0.116 0.000 2.179 70 I HA -0.262 3.906 4.170 -0.004 0.000 0.242 70 I C 2.440 178.666 176.117 0.181 0.000 1.088 70 I CA 1.027 62.428 61.300 0.169 0.000 1.357 70 I CB -0.445 37.695 38.000 0.234 0.000 1.051 70 I HN 0.063 nan 8.210 nan 0.000 0.409 71 A N 0.083 123.039 122.820 0.227 0.000 1.908 71 A HA -0.308 4.010 4.320 -0.004 0.000 0.218 71 A C 2.250 179.893 177.584 0.099 0.000 1.181 71 A CA 2.047 54.202 52.037 0.196 0.000 0.627 71 A CB -0.636 18.500 19.000 0.228 0.000 0.818 71 A HN 0.402 nan 8.150 nan 0.000 0.445 72 Q N -0.316 119.533 119.800 0.082 0.000 2.119 72 Q HA -0.079 4.259 4.340 -0.004 0.000 0.201 72 Q C 1.936 177.967 176.000 0.051 0.000 0.972 72 Q CA 1.866 57.703 55.803 0.056 0.000 0.847 72 Q CB -0.529 28.237 28.738 0.046 0.000 0.903 72 Q HN 0.369 nan 8.270 nan 0.000 0.433 73 V N 0.255 120.206 119.914 0.062 0.000 2.295 73 V HA -0.265 3.853 4.120 -0.004 0.000 0.246 73 V C 2.187 178.313 176.094 0.054 0.000 1.049 73 V CA 1.870 64.203 62.300 0.055 0.000 1.024 73 V CB -0.526 31.336 31.823 0.065 0.000 0.648 73 V HN 0.386 nan 8.190 nan 0.000 0.447 74 I N -0.140 120.467 120.570 0.061 0.000 2.226 74 I HA -0.243 3.925 4.170 -0.004 0.000 0.245 74 I C 2.539 178.687 176.117 0.051 0.000 1.100 74 I CA 1.892 63.229 61.300 0.062 0.000 1.374 74 I CB -0.628 37.387 38.000 0.026 0.000 1.057 74 I HN 0.328 nan 8.210 nan 0.000 0.413 75 T N -0.025 114.551 114.554 0.038 0.000 2.708 75 T HA -0.173 4.175 4.350 -0.004 0.000 0.266 75 T C 1.526 176.239 174.700 0.023 0.000 1.037 75 T CA 1.524 63.640 62.100 0.028 0.000 1.146 75 T CB -0.285 68.598 68.868 0.025 0.000 0.865 75 T HN 0.287 nan 8.240 nan 0.000 0.435 76 D N 1.142 121.556 120.400 0.023 0.000 2.117 76 D HA -0.070 4.568 4.640 -0.004 0.000 0.197 76 D C 2.462 178.769 176.300 0.012 0.000 0.987 76 D CA 0.984 54.993 54.000 0.015 0.000 0.829 76 D CB -0.253 40.557 40.800 0.017 0.000 0.961 76 D HN 0.459 nan 8.370 nan 0.000 0.460 77 Q N -0.165 119.647 119.800 0.020 0.000 2.084 77 Q HA -0.097 4.240 4.340 -0.004 0.000 0.202 77 Q C 2.448 178.455 176.000 0.011 0.000 0.978 77 Q CA 0.695 56.505 55.803 0.013 0.000 0.844 77 Q CB -0.072 28.678 28.738 0.019 0.000 0.898 77 Q HN 0.300 nan 8.270 nan 0.000 0.426 78 I N 0.645 121.233 120.570 0.029 0.000 2.286 78 I HA -0.277 3.891 4.170 -0.004 0.000 0.248 78 I C 2.387 178.507 176.117 0.005 0.000 1.115 78 I CA 1.247 62.562 61.300 0.026 0.000 1.392 78 I CB -0.121 37.910 38.000 0.053 0.000 1.065 78 I HN 0.089 nan 8.210 nan 0.000 0.418 79 R N -0.301 120.199 120.500 -0.000 0.000 2.120 79 R HA -0.226 4.112 4.340 -0.004 0.000 0.234 79 R C 2.236 178.526 176.300 -0.016 0.000 1.123 79 R CA 1.295 57.386 56.100 -0.014 0.000 0.975 79 R CB -0.389 29.901 30.300 -0.017 0.000 0.866 79 R HN 0.427 nan 8.270 nan 0.000 0.446 80 Q N 0.790 120.582 119.800 -0.012 0.000 2.135 80 Q HA -0.123 4.215 4.340 -0.004 0.000 0.204 80 Q C 1.727 177.716 176.000 -0.018 0.000 0.981 80 Q CA 1.390 57.184 55.803 -0.015 0.000 0.856 80 Q CB 0.100 28.829 28.738 -0.015 0.000 0.902 80 Q HN 0.335 nan 8.270 nan 0.000 0.425 81 L N -1.236 119.976 121.223 -0.018 0.000 2.463 81 L HA 0.110 4.447 4.340 -0.004 0.000 0.219 81 L C 1.564 178.424 176.870 -0.018 0.000 1.088 81 L CA 0.203 55.030 54.840 -0.021 0.000 0.849 81 L CB 0.271 42.314 42.059 -0.026 0.000 1.012 81 L HN 0.179 nan 8.230 nan 0.000 0.468 82 L N -0.801 120.411 121.223 -0.017 0.000 2.920 82 L HA 0.449 4.787 4.340 -0.004 0.000 0.257 82 L C 0.202 177.057 176.870 -0.027 0.000 1.150 82 L CA 0.004 54.833 54.840 -0.018 0.000 0.959 82 L CB 1.043 43.095 42.059 -0.011 0.000 1.321 82 L HN 0.284 nan 8.230 nan 0.000 0.555 83 G N -0.520 108.261 108.800 -0.030 0.000 2.841 83 G HA2 0.029 3.987 3.960 -0.004 0.000 0.684 83 G HA3 0.029 3.987 3.960 -0.004 0.000 0.684 83 G C 0.197 175.065 174.900 -0.054 0.000 1.273 83 G CA -0.386 44.689 45.100 -0.041 0.000 0.811 83 G HN 0.016 nan 8.290 nan 0.000 0.631 84 A N 0.292 123.084 122.820 -0.046 0.000 2.248 84 A HA 0.370 4.687 4.320 -0.004 0.000 0.210 84 A C 1.413 178.955 177.584 -0.071 0.000 1.174 84 A CA 2.124 54.134 52.037 -0.045 0.000 0.750 84 A CB 0.007 18.990 19.000 -0.028 0.000 0.780 84 A HN 0.663 nan 8.150 nan 0.000 0.478 85 D N -1.468 118.860 120.400 -0.120 0.000 2.538 85 D HA 0.100 4.738 4.640 -0.004 0.000 0.241 85 D C 0.361 176.366 176.300 -0.493 0.000 1.297 85 D CA 0.509 54.378 54.000 -0.219 0.000 0.804 85 D CB 0.356 41.078 40.800 -0.130 0.000 1.122 85 D HN 0.324 nan 8.370 nan 0.000 0.519 86 S N -0.209 115.305 115.700 -0.309 0.000 2.560 86 S HA -0.022 4.445 4.470 -0.004 0.000 0.276 86 S C 0.289 174.645 174.600 -0.406 0.000 1.350 86 S CA 0.078 58.112 58.200 -0.277 0.000 1.024 86 S CB 0.462 63.614 63.200 -0.080 0.000 0.864 86 S HN 0.180 nan 8.310 nan 0.000 0.536 87 H N 1.279 120.357 119.070 0.015 0.000 2.328 87 H HA 0.354 4.908 4.556 -0.003 0.000 0.230 87 H C -0.343 174.922 175.328 -0.106 0.000 1.481 87 H CA -0.719 55.234 56.048 -0.159 0.000 1.306 87 H CB -0.043 29.389 29.762 -0.551 0.000 1.531 87 H HN 0.485 nan 8.280 nan 0.000 0.533 88 L N 1.955 123.202 121.223 0.038 0.000 2.455 88 L HA 0.328 4.665 4.340 -0.004 0.000 0.272 88 L C 0.197 177.070 176.870 0.004 0.000 1.174 88 L CA -0.133 54.725 54.840 0.031 0.000 0.869 88 L CB 0.426 42.496 42.059 0.019 0.000 1.130 88 L HN 0.397 nan 8.230 nan 0.000 0.474 89 A N 5.325 128.141 122.820 -0.007 0.000 2.301 89 A HA 0.701 5.019 4.320 -0.004 0.000 0.312 89 A C -0.952 176.589 177.584 -0.072 0.000 1.182 89 A CA -0.539 51.480 52.037 -0.031 0.000 0.826 89 A CB 0.981 19.966 19.000 -0.025 0.000 1.134 89 A HN 0.550 nan 8.150 nan 0.000 0.501 90 V N 2.975 122.837 119.914 -0.086 0.000 2.483 90 V HA 0.532 4.650 4.120 -0.004 0.000 0.297 90 V C -0.587 175.383 176.094 -0.207 0.000 1.027 90 V CA -0.554 61.626 62.300 -0.201 0.000 0.855 90 V CB 1.432 33.147 31.823 -0.179 0.000 0.995 90 V HN 0.791 nan 8.190 nan 0.000 0.424 91 V N 6.295 126.012 119.914 -0.330 0.000 2.531 91 V HA 0.653 4.770 4.120 -0.004 0.000 0.301 91 V C -1.205 174.669 176.094 -0.367 0.000 1.034 91 V CA -0.415 61.769 62.300 -0.194 0.000 0.865 91 V CB 1.710 33.473 31.823 -0.099 0.000 0.995 91 V HN 0.665 nan 8.190 nan 0.000 0.424 92 F N 6.637 126.498 119.950 -0.148 0.000 2.420 92 F HA 0.627 5.151 4.527 -0.004 0.000 0.342 92 F C 0.258 176.039 175.800 -0.031 0.000 1.113 92 F CA -0.464 57.407 58.000 -0.215 0.000 1.059 92 F CB 1.601 40.453 39.000 -0.247 0.000 1.128 92 F HN 0.269 nan 8.300 nan 0.000 0.475 93 I N 5.684 126.334 120.570 0.134 0.000 2.382 93 I HA 0.289 4.456 4.170 -0.004 0.000 0.286 93 I C -2.309 173.993 176.117 0.308 0.000 1.002 93 I CA -2.268 59.137 61.300 0.175 0.000 1.135 93 I CB 1.850 39.897 38.000 0.078 0.000 1.288 93 I HN 0.297 nan 8.210 nan 0.000 0.448 94 P HA 0.227 nan 4.420 nan 0.000 0.276 94 P C -0.989 176.445 177.300 0.222 0.000 1.235 94 P CA -0.063 63.216 63.100 0.299 0.000 0.772 94 P CB 1.019 32.841 31.700 0.203 0.000 0.871 95 L N 2.993 124.364 121.223 0.247 0.000 2.331 95 L HA 0.354 4.691 4.340 -0.004 0.000 0.275 95 L C 0.903 177.953 176.870 0.299 0.000 1.022 95 L CA -0.975 54.019 54.840 0.257 0.000 0.812 95 L CB 1.369 43.597 42.059 0.281 0.000 1.257 95 L HN 0.240 nan 8.230 nan 0.000 0.435 96 Q N 1.872 121.805 119.800 0.222 0.000 2.286 96 Q HA 0.210 4.547 4.340 -0.004 0.000 0.257 96 Q C 0.700 176.756 176.000 0.094 0.000 0.941 96 Q CA -0.089 55.785 55.803 0.119 0.000 0.912 96 Q CB 1.728 30.503 28.738 0.061 0.000 1.192 96 Q HN 0.518 nan 8.270 nan 0.000 0.410 97 R N 0.463 120.866 120.500 -0.161 0.000 2.127 97 R HA -0.127 4.211 4.340 -0.004 0.000 0.238 97 R C 1.884 178.124 176.300 -0.101 0.000 1.134 97 R CA 1.945 57.814 56.100 -0.384 0.000 0.975 97 R CB -0.163 29.820 30.300 -0.529 0.000 0.865 97 R HN 0.708 nan 8.270 nan 0.000 0.447 98 T N -2.459 112.009 114.554 -0.144 0.000 3.113 98 T HA 0.101 4.449 4.350 -0.004 0.000 0.263 98 T C 1.417 175.922 174.700 -0.325 0.000 1.143 98 T CA 0.848 62.729 62.100 -0.365 0.000 1.090 98 T CB 0.329 68.977 68.868 -0.367 0.000 0.922 98 T HN 0.198 nan 8.240 nan 0.000 0.521 99 A N -0.241 122.551 122.820 -0.046 0.000 2.503 99 A HA 0.461 4.778 4.320 -0.004 0.000 0.263 99 A C -0.046 177.705 177.584 0.278 0.000 1.258 99 A CA -0.643 51.485 52.037 0.151 0.000 0.936 99 A CB -0.140 18.953 19.000 0.156 0.000 1.070 99 A HN 0.632 nan 8.150 nan 0.000 0.522 100 Y N -0.027 120.297 120.300 0.039 0.000 2.328 100 Y HA 0.576 5.124 4.550 -0.004 0.000 0.333 100 Y C -1.301 174.667 175.900 0.113 0.000 0.958 100 Y CA -0.927 57.264 58.100 0.151 0.000 1.167 100 Y CB 0.764 39.344 38.460 0.201 0.000 1.151 100 Y HN 0.253 nan 8.280 nan 0.000 0.470 101 Y N 6.063 126.495 120.300 0.221 0.000 2.393 101 Y HA 0.541 5.089 4.550 -0.004 0.000 0.341 101 Y C -1.120 174.940 175.900 0.266 0.000 0.988 101 Y CA -1.091 57.192 58.100 0.306 0.000 1.078 101 Y CB 1.749 40.312 38.460 0.171 0.000 1.203 101 Y HN 0.480 nan 8.280 nan 0.000 0.453 102 L N 4.246 125.786 121.223 0.528 0.000 2.349 102 L HA 0.460 4.797 4.340 -0.004 0.000 0.278 102 L C -0.596 176.446 176.870 0.287 0.000 0.996 102 L CA -0.628 54.461 54.840 0.416 0.000 0.825 102 L CB 1.063 43.470 42.059 0.581 0.000 1.243 102 L HN 0.716 nan 8.230 nan 0.000 0.412 103 D N 4.286 124.806 120.400 0.200 0.000 2.737 103 D HA -0.197 4.441 4.640 -0.004 0.000 0.233 103 D C 1.127 177.518 176.300 0.152 0.000 1.155 103 D CA 1.573 55.660 54.000 0.144 0.000 0.667 103 D CB -1.217 39.655 40.800 0.120 0.000 1.060 103 D HN 1.178 nan 8.370 nan 0.000 0.427 104 G N -1.065 107.852 108.800 0.196 0.000 2.159 104 G HA2 -0.318 3.640 3.960 -0.004 0.000 0.256 104 G HA3 -0.318 3.640 3.960 -0.004 0.000 0.256 104 G C 0.127 175.225 174.900 0.329 0.000 0.977 104 G CA 0.624 45.846 45.100 0.204 0.000 0.652 104 G HN 0.625 nan 8.290 nan 0.000 0.531 105 Q N 0.283 120.287 119.800 0.340 0.000 2.347 105 Q HA 0.604 4.941 4.340 -0.004 0.000 0.271 105 Q C 0.126 176.206 176.000 0.134 0.000 1.064 105 Q CA -0.806 55.120 55.803 0.204 0.000 0.800 105 Q CB 1.050 29.813 28.738 0.041 0.000 1.304 105 Q HN 0.739 nan 8.270 nan 0.000 0.438 106 H N 0.968 119.979 119.070 -0.098 0.000 2.544 106 H HA 0.557 5.111 4.556 -0.004 0.000 0.365 106 H C -0.677 174.692 175.328 0.068 0.000 1.268 106 H CA -0.511 55.380 56.048 -0.261 0.000 1.400 106 H CB 0.392 29.703 29.762 -0.751 0.000 1.538 106 H HN 0.382 nan 8.280 nan 0.000 0.597 107 F N 0.000 120.011 119.950 0.102 0.000 2.286 107 F HA 0.000 4.525 4.527 -0.004 0.000 0.279 107 F CA 0.000 58.032 58.000 0.054 0.000 1.383 107 F CB 0.000 38.941 39.000 -0.097 0.000 1.145 107 F HN 0.000 nan 8.300 nan 0.000 0.574