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 2dqd_1_H DATA FIRST_RESID 1 DATA SEQUENCE DVQLQESGPS LVKPSQTLSL TcSVTGDSIT SDYWSWIRKF PGNRLEYMGF DATA SEQUENCE VSYSGSTYYN PSLKSRISIT RDTSKNQYYL DLNSVTTEDT ATYYcANWDG DATA SEQUENCE DYWGQGTLVT VSAA 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 1 D HA 0.000 nan 4.640 nan 0.000 0.175 1 D C 0.000 176.248 176.300 -0.086 0.000 2.045 1 D CA 0.000 53.983 54.000 -0.028 0.000 0.868 1 D CB 0.000 40.803 40.800 0.005 0.000 0.688 2 V N 0.981 120.777 119.914 -0.197 0.000 2.481 2 V HA 0.457 4.578 4.120 0.001 0.000 0.286 2 V C -0.252 175.728 176.094 -0.190 0.000 1.042 2 V CA -0.214 61.904 62.300 -0.303 0.000 0.928 2 V CB 1.426 32.787 31.823 -0.770 0.000 0.986 2 V HN 0.303 nan 8.190 nan 0.000 0.462 3 Q N 3.671 123.408 119.800 -0.104 0.000 2.347 3 Q HA 0.680 5.021 4.340 0.001 0.000 0.271 3 Q C -1.780 174.206 176.000 -0.023 0.000 1.064 3 Q CA -0.812 54.974 55.803 -0.029 0.000 0.800 3 Q CB 2.773 31.502 28.738 -0.015 0.000 1.304 3 Q HN 0.463 nan 8.270 nan 0.000 0.438 4 L N 1.695 122.933 121.223 0.025 0.000 2.354 4 L HA 0.522 4.862 4.340 0.001 0.000 0.269 4 L C -0.920 175.955 176.870 0.009 0.000 1.005 4 L CA -0.214 54.627 54.840 0.002 0.000 0.819 4 L CB 2.189 44.285 42.059 0.062 0.000 1.311 4 L HN 0.577 nan 8.230 nan 0.000 0.423 5 Q N 1.387 121.164 119.800 -0.038 0.000 2.281 5 Q HA 0.451 4.792 4.340 0.001 0.000 0.263 5 Q C -1.538 174.450 176.000 -0.021 0.000 0.989 5 Q CA -0.687 55.112 55.803 -0.006 0.000 0.852 5 Q CB 2.013 30.750 28.738 -0.001 0.000 1.337 5 Q HN 0.592 nan 8.270 nan 0.000 0.418 6 E N 1.042 121.261 120.200 0.031 0.000 2.313 6 E HA 0.542 4.893 4.350 0.001 0.000 0.272 6 E C -0.992 175.640 176.600 0.054 0.000 1.038 6 E CA -0.159 56.287 56.400 0.077 0.000 0.863 6 E CB 1.624 31.420 29.700 0.159 0.000 1.060 6 E HN 0.538 nan 8.360 nan 0.000 0.402 7 S N 0.297 116.030 115.700 0.054 0.000 2.556 7 S HA 0.927 5.398 4.470 0.001 0.000 0.271 7 S C -0.146 174.459 174.600 0.009 0.000 1.135 7 S CA -0.383 57.831 58.200 0.025 0.000 0.858 7 S CB 1.978 65.189 63.200 0.020 0.000 1.114 7 S HN 0.898 nan 8.310 nan 0.000 0.468 8 G N 0.935 109.725 108.800 -0.016 0.000 2.368 8 G HA2 0.405 4.366 3.960 0.001 0.000 0.302 8 G HA3 0.405 4.366 3.960 0.001 0.000 0.302 8 G C -3.348 171.518 174.900 -0.056 0.000 1.329 8 G CA -0.503 44.569 45.100 -0.045 0.000 0.935 8 G HN 0.820 nan 8.290 nan 0.000 0.590 9 P HA 0.264 nan 4.420 nan 0.000 0.269 9 P C 0.741 177.998 177.300 -0.072 0.000 1.209 9 P CA 0.461 63.522 63.100 -0.065 0.000 0.776 9 P CB 1.404 33.060 31.700 -0.072 0.000 0.876 10 S N 0.861 116.533 115.700 -0.047 0.000 2.524 10 S HA 0.206 4.677 4.470 0.001 0.000 0.215 10 S C 0.395 174.978 174.600 -0.029 0.000 0.986 10 S CA -0.263 57.915 58.200 -0.036 0.000 0.911 10 S CB -0.082 63.107 63.200 -0.018 0.000 0.805 10 S HN 0.367 nan 8.310 nan 0.000 0.501 11 L N 2.464 123.667 121.223 -0.034 0.000 2.438 11 L HA 0.765 5.106 4.340 0.001 0.000 0.270 11 L C -0.966 175.883 176.870 -0.035 0.000 0.972 11 L CA -0.777 54.048 54.840 -0.025 0.000 0.831 11 L CB 2.102 44.151 42.059 -0.015 0.000 1.273 11 L HN 0.208 nan 8.230 nan 0.000 0.405 12 V N 1.263 121.157 119.914 -0.033 0.000 3.040 12 V HA 0.698 4.818 4.120 0.001 0.000 0.312 12 V C -0.700 175.380 176.094 -0.023 0.000 1.115 12 V CA -1.005 61.272 62.300 -0.038 0.000 0.998 12 V CB 2.021 33.808 31.823 -0.060 0.000 1.042 12 V HN 0.711 nan 8.190 nan 0.000 0.433 13 K N 1.657 122.043 120.400 -0.024 0.000 2.098 13 K HA 0.572 4.892 4.320 0.001 0.000 0.258 13 K C -2.764 173.829 176.600 -0.013 0.000 0.973 13 K CA -1.831 54.447 56.287 -0.015 0.000 0.898 13 K CB 1.449 33.940 32.500 -0.016 0.000 1.057 13 K HN 0.469 nan 8.250 nan 0.000 0.447 14 P HA -0.084 nan 4.420 nan 0.000 0.266 14 P C 0.214 177.509 177.300 -0.008 0.000 1.195 14 P CA 0.693 63.792 63.100 -0.002 0.000 0.768 14 P CB 0.721 32.422 31.700 0.002 0.000 0.838 15 S N -0.407 115.288 115.700 -0.008 0.000 2.427 15 S HA -0.202 4.269 4.470 0.001 0.000 0.253 15 S C 0.516 175.103 174.600 -0.022 0.000 1.246 15 S CA 1.536 59.728 58.200 -0.013 0.000 1.421 15 S CB -1.705 61.488 63.200 -0.012 0.000 1.769 15 S HN 0.803 nan 8.310 nan 0.000 0.620 16 Q N 0.496 120.280 119.800 -0.027 0.000 2.237 16 Q HA 0.620 4.961 4.340 0.001 0.000 0.219 16 Q C -0.319 175.651 176.000 -0.050 0.000 0.999 16 Q CA -0.193 55.587 55.803 -0.038 0.000 0.959 16 Q CB 0.552 29.265 28.738 -0.041 0.000 1.173 16 Q HN 0.261 nan 8.270 nan 0.000 0.527 17 T N 1.995 116.512 114.554 -0.063 0.000 2.771 17 T HA 0.340 4.690 4.350 0.001 0.000 0.291 17 T C -0.750 173.886 174.700 -0.108 0.000 0.954 17 T CA -0.609 61.443 62.100 -0.082 0.000 1.045 17 T CB 0.574 69.393 68.868 -0.082 0.000 0.917 17 T HN 0.466 nan 8.240 nan 0.000 0.484 18 L N 4.029 125.169 121.223 -0.138 0.000 2.276 18 L HA 0.571 4.911 4.340 0.001 0.000 0.286 18 L C -0.332 176.399 176.870 -0.233 0.000 1.061 18 L CA 0.237 54.959 54.840 -0.197 0.000 0.807 18 L CB 0.795 42.699 42.059 -0.258 0.000 1.177 18 L HN 0.490 nan 8.230 nan 0.000 0.429 19 S N 6.264 121.833 115.700 -0.217 0.000 2.519 19 S HA 0.735 5.205 4.470 0.001 0.000 0.309 19 S C -0.650 173.821 174.600 -0.214 0.000 1.100 19 S CA -0.545 57.531 58.200 -0.207 0.000 1.059 19 S CB 1.088 64.201 63.200 -0.145 0.000 1.008 19 S HN 0.579 nan 8.310 nan 0.000 0.478 20 L N 2.125 123.187 121.223 -0.269 0.000 2.354 20 L HA 0.664 5.005 4.340 0.001 0.000 0.264 20 L C -0.211 176.658 176.870 -0.001 0.000 1.008 20 L CA -0.641 54.071 54.840 -0.212 0.000 0.819 20 L CB 2.465 44.266 42.059 -0.431 0.000 1.339 20 L HN 0.480 nan 8.230 nan 0.000 0.420 21 T N 0.291 114.924 114.554 0.131 0.000 2.856 21 T HA 0.326 4.677 4.350 0.001 0.000 0.283 21 T C -1.160 173.589 174.700 0.081 0.000 1.008 21 T CA -0.352 61.857 62.100 0.181 0.000 0.997 21 T CB 1.748 70.735 68.868 0.198 0.000 0.992 21 T HN 0.606 nan 8.240 nan 0.000 0.454 22 c N 3.268 121.744 118.600 -0.207 0.000 2.316 22 c HA 0.662 5.233 4.570 0.001 0.000 0.324 22 c C 0.106 173.947 174.090 -0.415 0.000 1.226 22 c CA -0.480 55.592 56.329 -0.429 0.000 1.450 22 c CB -0.796 41.031 42.510 -1.137 0.000 2.123 22 c HN 0.878 nan 8.230 nan 0.000 0.454 23 S N 4.039 119.598 115.700 -0.234 0.000 2.475 23 S HA 0.521 4.992 4.470 0.001 0.000 0.281 23 S C -0.268 174.217 174.600 -0.192 0.000 1.198 23 S CA -0.422 57.666 58.200 -0.188 0.000 1.063 23 S CB 1.240 64.381 63.200 -0.099 0.000 0.972 23 S HN 0.673 nan 8.310 nan 0.000 0.486 24 V N 4.044 123.825 119.914 -0.223 0.000 2.398 24 V HA 0.498 4.619 4.120 0.001 0.000 0.286 24 V C 0.070 176.087 176.094 -0.128 0.000 1.026 24 V CA -0.435 61.735 62.300 -0.217 0.000 0.868 24 V CB 1.687 33.276 31.823 -0.389 0.000 0.982 24 V HN 0.900 nan 8.190 nan 0.000 0.443 25 T N 3.092 117.592 114.554 -0.090 0.000 2.848 25 T HA 0.681 5.031 4.350 0.001 0.000 0.285 25 T C 0.787 175.453 174.700 -0.056 0.000 0.995 25 T CA 0.386 62.450 62.100 -0.059 0.000 0.970 25 T CB 1.562 70.404 68.868 -0.043 0.000 0.976 25 T HN 1.177 nan 8.240 nan 0.000 0.441 26 G N 2.383 111.159 108.800 -0.040 0.000 2.284 26 G HA2 -0.060 3.901 3.960 0.001 0.000 0.201 26 G HA3 -0.060 3.901 3.960 0.001 0.000 0.201 26 G C -0.328 174.558 174.900 -0.022 0.000 0.998 26 G CA 0.166 45.243 45.100 -0.038 0.000 0.651 26 G HN 0.860 nan 8.290 nan 0.000 0.489 27 D N -0.828 119.568 120.400 -0.007 0.000 2.742 27 D HA 0.513 5.153 4.640 0.001 0.000 0.262 27 D C -0.257 176.076 176.300 0.055 0.000 1.240 27 D CA 0.547 54.565 54.000 0.030 0.000 0.752 27 D CB 0.878 41.705 40.800 0.046 0.000 1.290 27 D HN 0.377 nan 8.370 nan 0.000 0.420 28 S N 0.362 116.109 115.700 0.079 0.000 2.564 28 S HA 0.235 4.706 4.470 0.001 0.000 0.278 28 S C 1.866 176.575 174.600 0.182 0.000 1.333 28 S CA -0.371 57.884 58.200 0.092 0.000 1.048 28 S CB 0.149 63.401 63.200 0.086 0.000 0.900 28 S HN 0.415 nan 8.310 nan 0.000 0.505 29 I N 2.479 123.127 120.570 0.129 0.000 2.916 29 I HA 0.003 4.173 4.170 0.001 0.000 0.267 29 I C 1.862 178.248 176.117 0.448 0.000 1.263 29 I CA 1.215 62.658 61.300 0.238 0.000 1.471 29 I CB -1.218 36.698 38.000 -0.139 0.000 1.089 29 I HN 0.719 nan 8.210 nan 0.000 0.468 30 T N -2.845 111.865 114.554 0.259 0.000 3.160 30 T HA 0.125 4.476 4.350 0.001 0.000 0.257 30 T C 1.327 176.162 174.700 0.225 0.000 1.147 30 T CA 0.536 62.774 62.100 0.231 0.000 1.064 30 T CB -0.250 68.709 68.868 0.152 0.000 0.949 30 T HN 0.316 nan 8.240 nan 0.000 0.526 31 S N 0.986 116.829 115.700 0.238 0.000 2.575 31 S HA 0.311 4.782 4.470 0.001 0.000 0.237 31 S C -0.340 174.311 174.600 0.085 0.000 0.975 31 S CA -0.607 57.681 58.200 0.147 0.000 0.960 31 S CB 0.074 63.344 63.200 0.117 0.000 0.822 31 S HN 0.579 nan 8.310 nan 0.000 0.472 32 D N -0.736 119.710 120.400 0.076 0.000 2.713 32 D HA 0.283 4.924 4.640 0.001 0.000 0.306 32 D C -1.887 174.227 176.300 -0.310 0.000 1.299 32 D CA -0.413 53.422 54.000 -0.275 0.000 0.823 32 D CB 1.015 41.391 40.800 -0.707 0.000 1.353 32 D HN -0.089 nan 8.370 nan 0.000 0.447 33 Y N -0.020 119.826 120.300 -0.757 0.000 2.342 33 Y HA 0.480 5.031 4.550 0.001 0.000 0.334 33 Y C -0.298 175.102 175.900 -0.834 0.000 1.067 33 Y CA -0.927 56.856 58.100 -0.528 0.000 1.128 33 Y CB 1.026 39.252 38.460 -0.390 0.000 1.200 33 Y HN 0.155 nan 8.280 nan 0.000 0.464 34 W N 1.332 122.644 121.300 0.021 0.000 2.632 34 W HA 0.690 5.351 4.660 0.001 0.000 0.328 34 W C -0.424 176.045 176.519 -0.083 0.000 1.044 34 W CA -0.461 56.676 57.345 -0.347 0.000 1.225 34 W CB 1.858 30.526 29.460 -1.320 0.000 1.396 34 W HN 0.293 nan 8.180 nan 0.000 0.499 35 S N 0.917 116.724 115.700 0.177 0.000 2.677 35 S HA 0.616 5.087 4.470 0.001 0.000 0.304 35 S C -1.745 172.866 174.600 0.019 0.000 1.108 35 S CA -0.808 57.542 58.200 0.249 0.000 0.944 35 S CB 1.484 64.782 63.200 0.164 0.000 1.127 35 S HN 0.442 nan 8.310 nan 0.000 0.511 36 W N 0.985 122.421 121.300 0.227 0.000 2.781 36 W HA 0.689 5.350 4.660 0.001 0.000 0.333 36 W C -1.281 175.220 176.519 -0.030 0.000 1.047 36 W CA -0.342 57.099 57.345 0.161 0.000 1.236 36 W CB 1.053 30.670 29.460 0.261 0.000 1.394 36 W HN 0.337 nan 8.180 nan 0.000 0.466 37 I N 3.588 124.286 120.570 0.213 0.000 2.730 37 I HA 0.567 4.738 4.170 0.001 0.000 0.298 37 I C -0.312 175.930 176.117 0.208 0.000 1.089 37 I CA -1.216 60.130 61.300 0.076 0.000 1.041 37 I CB 2.075 40.065 38.000 -0.017 0.000 1.235 37 I HN 0.403 nan 8.210 nan 0.000 0.423 38 R N 3.079 123.570 120.500 -0.015 0.000 2.771 38 R HA 0.748 5.088 4.340 0.001 0.000 0.274 38 R C -1.283 174.840 176.300 -0.294 0.000 0.987 38 R CA -1.083 54.845 56.100 -0.287 0.000 0.908 38 R CB 2.097 31.850 30.300 -0.911 0.000 1.213 38 R HN 0.489 nan 8.270 nan 0.000 0.468 39 K N 2.785 123.036 120.400 -0.248 0.000 2.394 39 K HA 0.306 4.627 4.320 0.001 0.000 0.260 39 K C -1.315 175.137 176.600 -0.246 0.000 0.967 39 K CA -0.634 55.570 56.287 -0.138 0.000 0.855 39 K CB 0.850 33.437 32.500 0.144 0.000 1.101 39 K HN 0.396 nan 8.250 nan 0.000 0.433 40 F N 4.139 124.095 119.950 0.010 0.000 2.403 40 F HA 0.258 4.786 4.527 0.002 0.000 0.320 40 F C -1.168 174.645 175.800 0.021 0.000 1.176 40 F CA -2.029 55.974 58.000 0.005 0.000 1.206 40 F CB 0.341 39.347 39.000 0.011 0.000 1.235 40 F HN 0.569 nan 8.300 nan 0.000 0.565 41 P HA -0.121 nan 4.420 nan 0.000 0.220 41 P C 1.165 178.531 177.300 0.110 0.000 1.144 41 P CA 1.470 64.650 63.100 0.134 0.000 0.800 41 P CB 0.044 31.811 31.700 0.112 0.000 0.772 42 G N -1.482 107.395 108.800 0.130 0.000 3.262 42 G HA2 -0.038 3.922 3.960 0.001 0.000 0.228 42 G HA3 -0.038 3.922 3.960 0.001 0.000 0.228 42 G C 0.293 175.246 174.900 0.089 0.000 1.197 42 G CA -0.091 45.063 45.100 0.089 0.000 0.819 42 G HN 0.305 nan 8.290 nan 0.000 0.531 43 N N -1.127 117.632 118.700 0.099 0.000 2.776 43 N HA -0.186 4.555 4.740 0.001 0.000 0.249 43 N C 0.402 175.968 175.510 0.093 0.000 1.111 43 N CA 0.087 53.184 53.050 0.077 0.000 0.711 43 N CB -0.462 38.054 38.487 0.049 0.000 1.065 43 N HN 0.494 nan 8.380 nan 0.000 0.556 44 R N 1.321 121.914 120.500 0.155 0.000 2.265 44 R HA 0.452 4.793 4.340 0.001 0.000 0.328 44 R C -0.556 175.873 176.300 0.214 0.000 0.969 44 R CA -0.480 55.737 56.100 0.195 0.000 0.832 44 R CB 0.692 31.141 30.300 0.248 0.000 1.139 44 R HN 0.135 nan 8.270 nan 0.000 0.457 45 L N 3.232 124.539 121.223 0.140 0.000 2.334 45 L HA 0.436 4.777 4.340 0.001 0.000 0.277 45 L C -0.014 176.945 176.870 0.149 0.000 1.075 45 L CA -0.327 54.571 54.840 0.096 0.000 0.804 45 L CB 1.578 43.677 42.059 0.067 0.000 1.174 45 L HN 0.672 nan 8.230 nan 0.000 0.438 46 E N 1.743 122.003 120.200 0.100 0.000 2.246 46 E HA 0.203 4.554 4.350 0.001 0.000 0.266 46 E C -1.766 174.947 176.600 0.189 0.000 0.880 46 E CA -0.754 55.758 56.400 0.186 0.000 0.762 46 E CB 1.638 31.483 29.700 0.242 0.000 1.180 46 E HN 0.409 nan 8.360 nan 0.000 0.416 47 Y N 5.459 125.859 120.300 0.168 0.000 2.452 47 Y HA 0.138 4.688 4.550 0.001 0.000 0.348 47 Y C 0.997 177.044 175.900 0.246 0.000 0.985 47 Y CA 0.262 58.482 58.100 0.200 0.000 1.214 47 Y CB 0.652 39.218 38.460 0.177 0.000 1.136 47 Y HN 0.719 nan 8.280 nan 0.000 0.523 48 M N 3.227 123.049 119.600 0.369 0.000 2.193 48 M HA 0.180 4.661 4.480 0.001 0.000 0.265 48 M C 0.994 177.618 176.300 0.540 0.000 1.071 48 M CA 1.347 56.886 55.300 0.399 0.000 1.140 48 M CB 0.015 32.816 32.600 0.335 0.000 1.369 48 M HN 0.789 nan 8.290 nan 0.000 0.423 49 G N -0.022 109.195 108.800 0.695 0.000 2.320 49 G HA2 0.399 4.360 3.960 0.001 0.000 0.297 49 G HA3 0.399 4.360 3.960 0.001 0.000 0.297 49 G C -2.016 173.386 174.900 0.837 0.000 1.344 49 G CA -0.949 44.593 45.100 0.737 0.000 0.851 49 G HN 0.315 nan 8.290 nan 0.000 0.567 50 F N -1.724 118.540 119.950 0.524 0.000 2.668 50 F HA 0.851 5.379 4.527 0.001 0.000 0.309 50 F C -1.307 174.657 175.800 0.274 0.000 1.117 50 F CA -1.552 56.706 58.000 0.431 0.000 0.951 50 F CB 1.788 41.078 39.000 0.484 0.000 1.323 50 F HN 0.793 nan 8.300 nan 0.000 0.451 51 V N 2.566 122.685 119.914 0.342 0.000 2.495 51 V HA 0.751 4.872 4.120 0.001 0.000 0.298 51 V C -0.479 175.643 176.094 0.047 0.000 1.031 51 V CA 0.034 62.388 62.300 0.090 0.000 0.871 51 V CB 1.630 33.532 31.823 0.131 0.000 0.988 51 V HN 1.246 nan 8.190 nan 0.000 0.432 52 S N 5.398 120.965 115.700 -0.220 0.000 2.730 52 S HA 0.342 4.812 4.470 0.001 0.000 0.284 52 S C 0.886 175.228 174.600 -0.430 0.000 1.153 52 S CA 0.153 57.925 58.200 -0.713 0.000 0.995 52 S CB 0.785 63.381 63.200 -1.007 0.000 1.058 52 S HN 1.158 nan 8.310 nan 0.000 0.552 53 Y N 0.470 120.507 120.300 -0.439 0.000 2.241 53 Y HA -0.127 4.424 4.550 0.001 0.000 0.286 53 Y C 2.141 178.000 175.900 -0.069 0.000 1.166 53 Y CA 1.540 59.588 58.100 -0.087 0.000 1.203 53 Y CB -1.264 37.225 38.460 0.049 0.000 0.977 53 Y HN 0.669 nan 8.280 nan 0.000 0.529 54 S N -0.828 114.151 115.700 -1.201 0.000 2.527 54 S HA 0.330 4.800 4.470 0.001 0.000 0.222 54 S C 1.818 176.179 174.600 -0.397 0.000 0.985 54 S CA 0.464 58.144 58.200 -0.867 0.000 0.921 54 S CB -0.418 62.252 63.200 -0.882 0.000 0.772 54 S HN 1.208 nan 8.310 nan 0.000 0.529 55 G N 1.150 109.762 108.800 -0.313 0.000 2.213 55 G HA2 -0.248 3.712 3.960 0.001 0.000 0.226 55 G HA3 -0.248 3.712 3.960 0.001 0.000 0.226 55 G C 0.195 174.964 174.900 -0.218 0.000 0.992 55 G CA -0.004 44.986 45.100 -0.184 0.000 0.632 55 G HN 1.354 nan 8.290 nan 0.000 0.511 56 S N 0.819 116.339 115.700 -0.300 0.000 2.560 56 S HA 0.563 5.034 4.470 0.001 0.000 0.284 56 S C 0.356 174.689 174.600 -0.445 0.000 1.327 56 S CA 0.883 58.864 58.200 -0.363 0.000 1.055 56 S CB 1.497 64.480 63.200 -0.362 0.000 0.868 56 S HN 1.623 nan 8.310 nan 0.000 0.506 57 T N -0.335 113.843 114.554 -0.627 0.000 2.924 57 T HA 0.650 5.001 4.350 0.001 0.000 0.291 57 T C -1.389 172.602 174.700 -1.182 0.000 1.045 57 T CA -0.753 60.878 62.100 -0.781 0.000 1.015 57 T CB 0.732 69.092 68.868 -0.847 0.000 1.103 57 T HN 0.627 nan 8.240 nan 0.000 0.496 58 Y N 0.433 120.196 120.300 -0.896 0.000 2.346 58 Y HA 0.575 5.125 4.550 0.001 0.000 0.332 58 Y C -1.194 174.504 175.900 -0.337 0.000 0.985 58 Y CA -1.040 56.680 58.100 -0.634 0.000 1.112 58 Y CB 1.620 39.630 38.460 -0.750 0.000 1.170 58 Y HN 0.625 nan 8.280 nan 0.000 0.447 59 Y N 1.254 121.606 120.300 0.086 0.000 2.446 59 Y HA 0.294 4.844 4.550 0.001 0.000 0.345 59 Y C 0.136 176.133 175.900 0.162 0.000 0.984 59 Y CA -2.068 56.115 58.100 0.138 0.000 1.058 59 Y CB 1.246 39.756 38.460 0.084 0.000 1.220 59 Y HN 0.530 nan 8.280 nan 0.000 0.455 60 N N 3.729 122.652 118.700 0.372 0.000 2.475 60 N HA 0.088 4.829 4.740 0.001 0.000 0.267 60 N C -1.979 173.659 175.510 0.213 0.000 1.169 60 N CA -1.393 51.823 53.050 0.276 0.000 0.947 60 N CB 1.344 40.001 38.487 0.282 0.000 1.061 60 N HN 0.332 nan 8.380 nan 0.000 0.466 61 P HA -0.138 nan 4.420 nan 0.000 0.220 61 P C 1.235 178.602 177.300 0.113 0.000 1.144 61 P CA 1.181 64.358 63.100 0.129 0.000 0.800 61 P CB 0.142 31.906 31.700 0.107 0.000 0.772 62 S N -1.228 114.549 115.700 0.128 0.000 2.442 62 S HA -0.117 4.354 4.470 0.001 0.000 0.236 62 S C 1.603 176.269 174.600 0.109 0.000 1.007 62 S CA 1.002 59.271 58.200 0.115 0.000 0.965 62 S CB -1.143 62.142 63.200 0.141 0.000 0.773 62 S HN -0.022 nan 8.310 nan 0.000 0.504 63 L N 0.966 122.260 121.223 0.118 0.000 2.599 63 L HA 0.295 4.635 4.340 0.001 0.000 0.230 63 L C 0.725 177.626 176.870 0.051 0.000 1.141 63 L CA 0.552 55.446 54.840 0.089 0.000 0.877 63 L CB -1.203 40.905 42.059 0.082 0.000 1.009 63 L HN 0.204 nan 8.230 nan 0.000 0.447 64 K N -0.266 120.168 120.400 0.057 0.000 3.156 64 K HA -0.255 4.065 4.320 0.001 0.000 0.266 64 K C 0.825 177.437 176.600 0.020 0.000 0.966 64 K CA 0.805 57.115 56.287 0.039 0.000 0.719 64 K CB -2.382 30.136 32.500 0.031 0.000 1.333 64 K HN 0.359 nan 8.250 nan 0.000 0.468 65 S N -2.279 113.430 115.700 0.016 0.000 3.380 65 S HA -0.256 4.215 4.470 0.001 0.000 0.300 65 S C 1.111 175.672 174.600 -0.065 0.000 1.255 65 S CA 1.629 59.819 58.200 -0.017 0.000 0.963 65 S CB -0.702 62.504 63.200 0.009 0.000 1.106 65 S HN 0.595 nan 8.310 nan 0.000 0.629 66 R N -0.028 120.434 120.500 -0.064 0.000 2.275 66 R HA 0.331 4.671 4.340 0.001 0.000 0.199 66 R C 1.053 177.273 176.300 -0.134 0.000 0.989 66 R CA 0.548 56.605 56.100 -0.073 0.000 1.016 66 R CB 0.240 30.521 30.300 -0.032 0.000 0.918 66 R HN 0.629 nan 8.270 nan 0.000 0.473 67 I N 0.184 120.616 120.570 -0.230 0.000 2.488 67 I HA 0.191 4.362 4.170 0.001 0.000 0.299 67 I C -0.753 175.005 176.117 -0.598 0.000 0.984 67 I CA -0.341 60.745 61.300 -0.356 0.000 1.250 67 I CB 1.710 39.504 38.000 -0.343 0.000 1.389 67 I HN -0.128 nan 8.210 nan 0.000 0.488 68 S N 7.280 122.755 115.700 -0.376 0.000 2.575 68 S HA 0.622 5.092 4.470 0.001 0.000 0.278 68 S C -1.097 173.538 174.600 0.057 0.000 1.139 68 S CA -0.644 57.442 58.200 -0.189 0.000 0.954 68 S CB 1.131 64.293 63.200 -0.064 0.000 1.054 68 S HN 0.513 nan 8.310 nan 0.000 0.483 69 I N 4.328 125.101 120.570 0.339 0.000 2.418 69 I HA 0.447 4.617 4.170 0.001 0.000 0.287 69 I C 0.025 176.378 176.117 0.393 0.000 1.008 69 I CA -0.388 61.185 61.300 0.454 0.000 1.104 69 I CB 2.250 40.636 38.000 0.644 0.000 1.264 69 I HN 0.794 nan 8.210 nan 0.000 0.438 70 T N 2.819 117.618 114.554 0.408 0.000 2.887 70 T HA 0.747 5.097 4.350 0.001 0.000 0.292 70 T C -0.415 174.530 174.700 0.407 0.000 1.087 70 T CA -1.088 61.223 62.100 0.352 0.000 1.009 70 T CB 2.239 71.285 68.868 0.297 0.000 1.203 70 T HN 0.493 nan 8.240 nan 0.000 0.518 71 R N -0.078 120.603 120.500 0.302 0.000 2.837 71 R HA 0.686 5.027 4.340 0.001 0.000 0.271 71 R C -1.586 174.857 176.300 0.239 0.000 0.993 71 R CA -0.946 55.284 56.100 0.216 0.000 0.931 71 R CB 1.569 31.951 30.300 0.136 0.000 1.206 71 R HN 0.733 nan 8.270 nan 0.000 0.474 72 D N 0.458 120.962 120.400 0.173 0.000 2.386 72 D HA 0.140 4.780 4.640 0.001 0.000 0.247 72 D C 0.075 176.424 176.300 0.082 0.000 1.336 72 D CA -0.232 53.875 54.000 0.179 0.000 0.976 72 D CB 1.800 42.784 40.800 0.307 0.000 1.257 72 D HN 0.436 nan 8.370 nan 0.000 0.570 73 T N 1.082 115.677 114.554 0.069 0.000 2.652 73 T HA -0.178 4.173 4.350 0.001 0.000 0.267 73 T C 2.024 176.747 174.700 0.038 0.000 1.039 73 T CA 2.105 64.233 62.100 0.047 0.000 1.153 73 T CB -0.133 68.767 68.868 0.055 0.000 0.863 73 T HN 0.558 nan 8.240 nan 0.000 0.428 74 S N 1.858 117.585 115.700 0.045 0.000 2.407 74 S HA -0.180 4.291 4.470 0.001 0.000 0.235 74 S C 1.688 176.308 174.600 0.032 0.000 1.036 74 S CA 1.174 59.396 58.200 0.037 0.000 1.013 74 S CB -0.410 62.814 63.200 0.039 0.000 0.820 74 S HN 0.539 nan 8.310 nan 0.000 0.476 75 K N 0.914 121.338 120.400 0.041 0.000 2.358 75 K HA 0.237 4.558 4.320 0.001 0.000 0.197 75 K C 0.141 176.736 176.600 -0.008 0.000 1.025 75 K CA -0.049 56.256 56.287 0.031 0.000 1.104 75 K CB -0.125 32.418 32.500 0.071 0.000 0.855 75 K HN 0.443 nan 8.250 nan 0.000 0.531 76 N N 2.540 121.227 118.700 -0.022 0.000 2.714 76 N HA -0.203 4.537 4.740 0.001 0.000 0.253 76 N C -1.251 174.168 175.510 -0.151 0.000 1.024 76 N CA 0.660 53.666 53.050 -0.074 0.000 0.726 76 N CB -0.385 38.065 38.487 -0.062 0.000 0.908 76 N HN 0.412 nan 8.380 nan 0.000 0.542 77 Q N 0.268 119.960 119.800 -0.180 0.000 2.456 77 Q HA 0.535 4.875 4.340 0.001 0.000 0.283 77 Q C -1.108 174.610 176.000 -0.469 0.000 1.084 77 Q CA -0.870 54.728 55.803 -0.341 0.000 0.801 77 Q CB 1.591 30.119 28.738 -0.350 0.000 1.434 77 Q HN 0.356 nan 8.270 nan 0.000 0.419 78 Y N -1.685 118.178 120.300 -0.728 0.000 2.605 78 Y HA 0.780 5.330 4.550 0.001 0.000 0.343 78 Y C -1.557 174.002 175.900 -0.570 0.000 1.036 78 Y CA -1.196 56.546 58.100 -0.596 0.000 1.065 78 Y CB 1.051 39.364 38.460 -0.244 0.000 1.288 78 Y HN 0.556 nan 8.280 nan 0.000 0.481 79 Y N 1.270 121.820 120.300 0.416 0.000 2.602 79 Y HA 0.702 5.252 4.550 0.001 0.000 0.342 79 Y C -1.250 174.797 175.900 0.244 0.000 1.029 79 Y CA -1.403 56.865 58.100 0.281 0.000 1.080 79 Y CB 2.028 40.550 38.460 0.103 0.000 1.284 79 Y HN 0.713 nan 8.280 nan 0.000 0.485 80 L N 2.172 123.337 121.223 -0.097 0.000 2.406 80 L HA 0.615 4.956 4.340 0.001 0.000 0.272 80 L C -1.729 174.942 176.870 -0.331 0.000 0.980 80 L CA -0.447 54.063 54.840 -0.550 0.000 0.831 80 L CB 1.359 42.428 42.059 -1.651 0.000 1.253 80 L HN 0.566 nan 8.230 nan 0.000 0.406 81 D N 5.140 125.417 120.400 -0.206 0.000 2.502 81 D HA 0.474 5.115 4.640 0.001 0.000 0.249 81 D C -1.314 174.879 176.300 -0.178 0.000 1.092 81 D CA -0.037 53.859 54.000 -0.174 0.000 0.839 81 D CB 2.671 43.405 40.800 -0.110 0.000 1.264 81 D HN 0.424 nan 8.370 nan 0.000 0.511 82 L N 3.409 124.530 121.223 -0.171 0.000 2.372 82 L HA 0.340 4.680 4.340 0.001 0.000 0.273 82 L C -0.691 176.123 176.870 -0.094 0.000 0.989 82 L CA -0.508 54.259 54.840 -0.122 0.000 0.841 82 L CB 0.984 42.985 42.059 -0.097 0.000 1.225 82 L HN 0.139 nan 8.230 nan 0.000 0.414 83 N N 2.192 120.847 118.700 -0.076 0.000 2.463 83 N HA 0.268 5.008 4.740 0.001 0.000 0.270 83 N C 0.053 175.541 175.510 -0.036 0.000 1.205 83 N CA -0.050 52.965 53.050 -0.058 0.000 0.974 83 N CB 1.156 39.610 38.487 -0.056 0.000 1.197 83 N HN 0.606 nan 8.380 nan 0.000 0.504 84 S N -1.216 114.466 115.700 -0.030 0.000 3.447 84 S HA -0.129 4.341 4.470 0.001 0.000 0.371 84 S C 0.588 175.185 174.600 -0.005 0.000 0.951 84 S CA 0.346 58.535 58.200 -0.017 0.000 1.269 84 S CB -2.038 61.154 63.200 -0.012 0.000 0.919 84 S HN 0.526 nan 8.310 nan 0.000 0.516 85 V N -0.585 119.325 119.914 -0.007 0.000 3.096 85 V HA 0.794 4.914 4.120 0.001 0.000 0.306 85 V C 0.710 176.816 176.094 0.020 0.000 1.088 85 V CA 0.208 62.517 62.300 0.014 0.000 1.129 85 V CB 1.364 33.191 31.823 0.007 0.000 1.014 85 V HN 0.804 nan 8.190 nan 0.000 0.486 86 T N -1.102 113.476 114.554 0.039 0.000 2.864 86 T HA 0.435 4.785 4.350 0.001 0.000 0.289 86 T C 0.999 175.729 174.700 0.050 0.000 1.082 86 T CA 0.078 62.198 62.100 0.033 0.000 1.009 86 T CB 1.108 69.992 68.868 0.027 0.000 1.234 86 T HN 1.186 nan 8.240 nan 0.000 0.526 87 T N -2.033 112.545 114.554 0.039 0.000 2.996 87 T HA -0.077 4.274 4.350 0.001 0.000 0.271 87 T C 1.400 176.141 174.700 0.069 0.000 1.126 87 T CA 1.507 63.637 62.100 0.049 0.000 1.103 87 T CB -0.544 68.343 68.868 0.033 0.000 0.870 87 T HN 0.686 nan 8.240 nan 0.000 0.528 88 E N 1.461 121.696 120.200 0.058 0.000 2.418 88 E HA -0.058 4.293 4.350 0.001 0.000 0.197 88 E C 1.307 178.008 176.600 0.168 0.000 1.026 88 E CA 0.610 57.040 56.400 0.049 0.000 0.862 88 E CB -0.327 29.372 29.700 -0.003 0.000 0.799 88 E HN 0.520 nan 8.360 nan 0.000 0.518 89 D N -0.361 120.160 120.400 0.201 0.000 2.339 89 D HA 0.004 4.644 4.640 0.001 0.000 0.217 89 D C -0.224 176.270 176.300 0.323 0.000 1.050 89 D CA 0.243 54.427 54.000 0.307 0.000 0.856 89 D CB 0.228 41.165 40.800 0.228 0.000 0.922 89 D HN 0.022 nan 8.370 nan 0.000 0.518 90 T N 1.528 116.231 114.554 0.249 0.000 2.867 90 T HA 0.414 4.764 4.350 0.001 0.000 0.297 90 T C 0.217 175.052 174.700 0.225 0.000 0.989 90 T CA 0.095 62.322 62.100 0.212 0.000 1.159 90 T CB 0.886 69.840 68.868 0.144 0.000 0.928 90 T HN 0.163 nan 8.240 nan 0.000 0.538 91 A N 3.274 126.199 122.820 0.175 0.000 2.490 91 A HA 0.624 4.945 4.320 0.001 0.000 0.292 91 A C -0.510 177.044 177.584 -0.051 0.000 1.047 91 A CA -0.989 51.016 52.037 -0.054 0.000 0.632 91 A CB 0.818 19.526 19.000 -0.487 0.000 1.323 91 A HN 0.533 nan 8.150 nan 0.000 0.448 92 T N 1.570 116.002 114.554 -0.203 0.000 2.744 92 T HA 0.568 4.919 4.350 0.001 0.000 0.291 92 T C -1.246 173.181 174.700 -0.455 0.000 0.957 92 T CA 0.484 62.445 62.100 -0.231 0.000 1.002 92 T CB -0.217 68.499 68.868 -0.253 0.000 0.919 92 T HN 0.323 nan 8.240 nan 0.000 0.468 93 Y N 2.588 122.691 120.300 -0.328 0.000 2.320 93 Y HA 0.509 5.060 4.550 0.001 0.000 0.334 93 Y C -0.280 175.519 175.900 -0.169 0.000 1.055 93 Y CA -1.044 56.968 58.100 -0.145 0.000 1.143 93 Y CB 0.806 39.251 38.460 -0.024 0.000 1.193 93 Y HN 0.563 nan 8.280 nan 0.000 0.477 94 Y N 1.305 121.835 120.300 0.383 0.000 2.462 94 Y HA 0.577 5.128 4.550 0.001 0.000 0.346 94 Y C -0.130 175.866 175.900 0.160 0.000 0.976 94 Y CA -1.583 56.709 58.100 0.319 0.000 1.044 94 Y CB 1.354 40.053 38.460 0.399 0.000 1.230 94 Y HN 0.698 nan 8.280 nan 0.000 0.455 95 c N 0.724 119.336 118.600 0.019 0.000 2.391 95 c HA 1.046 5.616 4.570 0.001 0.000 0.339 95 c C -0.061 173.874 174.090 -0.259 0.000 1.205 95 c CA -0.705 55.315 56.329 -0.514 0.000 1.937 95 c CB 0.321 42.158 42.510 -1.121 0.000 2.341 95 c HN 1.103 nan 8.230 nan 0.000 0.516 96 A N 2.452 125.084 122.820 -0.315 0.000 2.608 96 A HA 0.754 5.075 4.320 0.001 0.000 0.292 96 A C -0.688 176.794 177.584 -0.168 0.000 1.066 96 A CA -0.660 51.093 52.037 -0.472 0.000 0.676 96 A CB 0.728 18.760 19.000 -1.613 0.000 1.277 96 A HN 1.186 nan 8.150 nan 0.000 0.413 97 N N -0.501 118.128 118.700 -0.117 0.000 2.424 97 N HA 0.221 4.962 4.740 0.001 0.000 0.257 97 N C 0.618 175.992 175.510 -0.226 0.000 1.250 97 N CA -0.313 52.601 53.050 -0.226 0.000 0.946 97 N CB 0.651 38.970 38.487 -0.280 0.000 1.175 97 N HN 0.800 nan 8.380 nan 0.000 0.477 98 W N 1.027 122.086 121.300 -0.402 0.000 2.350 98 W HA -0.151 4.509 4.660 0.001 0.000 0.289 98 W C 0.953 177.281 176.519 -0.318 0.000 1.215 98 W CA 1.257 58.393 57.345 -0.349 0.000 1.236 98 W CB -0.088 29.128 29.460 -0.406 0.000 1.130 98 W HN 0.617 nan 8.180 nan 0.000 0.541 99 D N -0.612 119.708 120.400 -0.133 0.000 2.264 99 D HA -0.008 4.632 4.640 0.001 0.000 0.208 99 D C 2.101 178.234 176.300 -0.278 0.000 0.966 99 D CA 1.874 55.729 54.000 -0.241 0.000 0.864 99 D CB -0.676 40.013 40.800 -0.185 0.000 0.933 99 D HN 0.315 nan 8.370 nan 0.000 0.499 100 G N 1.603 110.249 108.800 -0.256 0.000 2.159 100 G HA2 -0.277 3.684 3.960 0.001 0.000 0.256 100 G HA3 -0.277 3.684 3.960 0.001 0.000 0.256 100 G C 0.662 175.623 174.900 0.102 0.000 0.977 100 G CA 0.720 45.776 45.100 -0.072 0.000 0.652 100 G HN 0.444 nan 8.290 nan 0.000 0.531 101 D N -0.811 119.481 120.400 -0.180 0.000 2.346 101 D HA 0.147 4.788 4.640 0.001 0.000 0.206 101 D C 0.170 176.366 176.300 -0.174 0.000 1.001 101 D CA 0.423 54.279 54.000 -0.241 0.000 0.871 101 D CB 0.047 40.539 40.800 -0.513 0.000 0.943 101 D HN 0.366 nan 8.370 nan 0.000 0.518 102 Y N -0.227 120.145 120.300 0.120 0.000 2.326 102 Y HA 0.466 5.017 4.550 0.001 0.000 0.331 102 Y C -0.711 175.237 175.900 0.080 0.000 0.962 102 Y CA -1.504 56.683 58.100 0.146 0.000 1.167 102 Y CB 0.783 39.319 38.460 0.126 0.000 1.148 102 Y HN -0.191 nan 8.280 nan 0.000 0.463 103 W N 0.829 122.248 121.300 0.199 0.000 2.864 103 W HA 0.719 5.379 4.660 0.001 0.000 0.343 103 W C 0.482 177.079 176.519 0.130 0.000 1.109 103 W CA -1.108 56.315 57.345 0.129 0.000 1.192 103 W CB 1.697 31.185 29.460 0.047 0.000 1.426 103 W HN 0.691 nan 8.180 nan 0.000 0.529 104 G N 0.247 109.264 108.800 0.363 0.000 2.508 104 G HA2 0.273 4.234 3.960 0.001 0.000 0.278 104 G HA3 0.273 4.234 3.960 0.001 0.000 0.278 104 G C 0.405 175.494 174.900 0.315 0.000 1.389 104 G CA -0.314 44.936 45.100 0.251 0.000 1.050 104 G HN 0.611 nan 8.290 nan 0.000 0.522 105 Q N -1.482 118.455 119.800 0.228 0.000 2.408 105 Q HA 0.385 4.726 4.340 0.001 0.000 0.205 105 Q C 0.919 177.064 176.000 0.242 0.000 0.919 105 Q CA 0.396 56.325 55.803 0.211 0.000 0.932 105 Q CB 0.253 29.065 28.738 0.123 0.000 1.058 105 Q HN 1.424 nan 8.270 nan 0.000 0.517 106 G N 0.430 109.355 108.800 0.209 0.000 2.721 106 G HA2 -0.150 3.811 3.960 0.001 0.000 0.686 106 G HA3 -0.150 3.811 3.960 0.001 0.000 0.686 106 G C -0.841 174.003 174.900 -0.094 0.000 1.236 106 G CA -0.139 44.883 45.100 -0.130 0.000 0.786 106 G HN 0.250 nan 8.290 nan 0.000 0.616 107 T N 1.037 115.515 114.554 -0.127 0.000 2.991 107 T HA 0.536 4.887 4.350 0.001 0.000 0.303 107 T C -0.346 174.347 174.700 -0.012 0.000 1.015 107 T CA -0.406 61.675 62.100 -0.032 0.000 1.007 107 T CB 1.127 70.003 68.868 0.014 0.000 1.034 107 T HN 1.607 nan 8.240 nan 0.000 0.446 108 L N 6.633 127.853 121.223 -0.006 0.000 2.360 108 L HA 0.671 5.012 4.340 0.001 0.000 0.276 108 L C -0.915 175.982 176.870 0.045 0.000 1.121 108 L CA 0.191 55.048 54.840 0.028 0.000 0.845 108 L CB 0.678 42.747 42.059 0.017 0.000 1.143 108 L HN 0.466 nan 8.230 nan 0.000 0.452 109 V N 4.628 124.603 119.914 0.102 0.000 2.409 109 V HA 0.470 4.590 4.120 0.001 0.000 0.291 109 V C 0.045 176.185 176.094 0.077 0.000 1.020 109 V CA -0.507 61.814 62.300 0.036 0.000 0.848 109 V CB 1.698 33.458 31.823 -0.105 0.000 0.990 109 V HN 0.853 nan 8.190 nan 0.000 0.430 110 T N 4.444 119.020 114.554 0.037 0.000 2.794 110 T HA 0.514 4.865 4.350 0.001 0.000 0.280 110 T C -0.253 174.465 174.700 0.031 0.000 0.987 110 T CA -0.362 61.766 62.100 0.047 0.000 0.993 110 T CB 1.628 70.516 68.868 0.034 0.000 0.939 110 T HN 0.330 nan 8.240 nan 0.000 0.449 111 V N 3.390 123.332 119.914 0.046 0.000 2.333 111 V HA 0.668 4.789 4.120 0.001 0.000 0.274 111 V C 0.156 176.266 176.094 0.026 0.000 1.028 111 V CA -0.347 61.971 62.300 0.030 0.000 0.851 111 V CB 1.065 32.915 31.823 0.045 0.000 1.000 111 V HN 0.917 nan 8.190 nan 0.000 0.456 112 S N 3.295 119.003 115.700 0.013 0.000 2.541 112 S HA 0.661 5.131 4.470 0.001 0.000 0.271 112 S C 0.885 175.488 174.600 0.005 0.000 1.133 112 S CA 0.167 58.374 58.200 0.011 0.000 0.876 112 S CB 2.074 65.281 63.200 0.012 0.000 1.105 112 S HN 0.920 nan 8.310 nan 0.000 0.470 113 A N 2.479 125.302 122.820 0.004 0.000 2.125 113 A HA 0.441 4.762 4.320 0.001 0.000 0.219 113 A C 1.171 178.755 177.584 -0.001 0.000 1.156 113 A CA 1.505 53.543 52.037 0.001 0.000 0.671 113 A CB -0.822 18.179 19.000 0.002 0.000 0.794 113 A HN 1.200 nan 8.150 nan 0.000 0.459 114 A N 0.000 122.820 122.820 0.001 0.000 2.254 114 A HA 0.000 4.321 4.320 0.001 0.000 0.244 114 A CA 0.000 52.037 52.037 -0.000 0.000 0.836 114 A CB 0.000 19.001 19.000 0.001 0.000 0.831 114 A HN 0.000 nan 8.150 nan 0.000 0.486