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 2awb_1_P DATA FIRST_RESID 1 DATA SEQUENCE SNIIKQLEQE QMKQDVPSFR PGDTVEVKVW VVEGSKKRLQ AFEGVVIAIR DATA SEQUENCE NRGLHSAFTV RKISNGEGVE RVFQTHSPVV DSISVKRRGA VRKAKLYYLR DATA SEQUENCE ERTGKAARIK ERLN 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 S HA 0.000 nan 4.470 nan 0.000 0.327 1 S C 0.000 174.601 174.600 0.002 0.000 1.055 1 S CA 0.000 58.202 58.200 0.003 0.000 1.107 1 S CB 0.000 63.201 63.200 0.002 0.000 0.593 2 N N 2.857 121.557 118.700 0.001 0.000 2.073 2 N HA -0.095 4.645 4.740 0.000 0.000 0.199 2 N C 1.063 176.574 175.510 0.002 0.000 1.023 2 N CA 2.436 55.486 53.050 0.000 0.000 0.880 2 N CB -0.607 37.881 38.487 0.001 0.000 1.052 2 N HN 0.774 nan 8.380 nan 0.000 0.449 3 I N -0.769 119.803 120.570 0.004 0.000 3.007 3 I HA 0.290 4.460 4.170 0.000 0.000 0.333 3 I C -0.029 176.092 176.117 0.007 0.000 1.489 3 I CA 0.071 61.375 61.300 0.006 0.000 0.906 3 I CB 0.423 38.427 38.000 0.007 0.000 1.702 3 I HN -0.060 nan 8.210 nan 0.000 0.548 4 I N -0.464 120.110 120.570 0.006 0.000 4.276 4 I HA 0.208 4.378 4.170 0.000 0.000 0.343 4 I C 1.161 177.283 176.117 0.007 0.000 1.345 4 I CA 0.113 61.417 61.300 0.007 0.000 1.156 4 I CB 0.387 38.390 38.000 0.006 0.000 1.682 4 I HN 0.044 nan 8.210 nan 0.000 0.615 5 K N 0.612 121.016 120.400 0.008 0.000 2.735 5 K HA 0.244 4.564 4.320 0.000 0.000 0.197 5 K C 1.582 178.189 176.600 0.011 0.000 1.468 5 K CA 0.617 56.909 56.287 0.009 0.000 1.109 5 K CB 0.077 32.581 32.500 0.007 0.000 1.732 5 K HN -0.023 nan 8.250 nan 0.000 0.541 6 Q N 1.925 121.730 119.800 0.008 0.000 2.437 6 Q HA 0.047 4.387 4.340 0.000 0.000 0.210 6 Q C 1.849 177.857 176.000 0.014 0.000 0.972 6 Q CA 0.474 56.283 55.803 0.009 0.000 0.903 6 Q CB -0.179 28.559 28.738 -0.000 0.000 0.967 6 Q HN 0.236 nan 8.270 nan 0.000 0.486 7 L N 0.986 122.217 121.223 0.013 0.000 2.187 7 L HA -0.228 4.112 4.340 0.000 0.000 0.213 7 L C 1.888 178.769 176.870 0.019 0.000 1.100 7 L CA 1.441 56.291 54.840 0.016 0.000 0.765 7 L CB -0.157 41.910 42.059 0.013 0.000 0.904 7 L HN 0.323 nan 8.230 nan 0.000 0.437 8 E N -0.773 119.439 120.200 0.020 0.000 2.112 8 E HA -0.255 4.095 4.350 0.000 0.000 0.190 8 E C 1.937 178.555 176.600 0.031 0.000 0.979 8 E CA 0.888 57.302 56.400 0.023 0.000 0.814 8 E CB -0.366 29.347 29.700 0.022 0.000 0.762 8 E HN 0.670 nan 8.360 nan 0.000 0.460 9 Q N 1.303 121.125 119.800 0.036 0.000 1.975 9 Q HA -0.191 4.149 4.340 0.000 0.000 0.205 9 Q C 2.212 178.244 176.000 0.054 0.000 0.990 9 Q CA 2.148 57.981 55.803 0.051 0.000 0.845 9 Q CB -0.159 28.610 28.738 0.051 0.000 0.913 9 Q HN 0.467 nan 8.270 nan 0.000 0.420 10 E N 0.593 120.820 120.200 0.045 0.000 2.455 10 E HA -0.254 4.096 4.350 0.000 0.000 0.202 10 E C 0.963 177.583 176.600 0.033 0.000 1.045 10 E CA 1.238 57.664 56.400 0.042 0.000 0.872 10 E CB -0.193 29.527 29.700 0.033 0.000 0.792 10 E HN 0.560 nan 8.360 nan 0.000 0.542 11 Q N -0.762 119.056 119.800 0.030 0.000 2.157 11 Q HA 0.329 4.669 4.340 0.000 0.000 0.229 11 Q C 1.126 177.139 176.000 0.022 0.000 0.827 11 Q CA -0.202 55.615 55.803 0.023 0.000 1.055 11 Q CB 0.568 29.317 28.738 0.019 0.000 1.157 11 Q HN 0.258 nan 8.270 nan 0.000 0.482 12 M N 0.039 119.656 119.600 0.029 0.000 3.150 12 M HA 0.316 4.796 4.480 0.000 0.000 0.198 12 M C -0.380 175.936 176.300 0.025 0.000 1.867 12 M CA -0.151 55.166 55.300 0.028 0.000 1.442 12 M CB 1.036 33.658 32.600 0.038 0.000 1.090 12 M HN -0.055 nan 8.290 nan 0.000 0.600 13 K N 2.571 122.996 120.400 0.042 0.000 2.361 13 K HA -0.023 4.297 4.320 0.000 0.000 0.283 13 K C -1.063 175.532 176.600 -0.008 0.000 1.078 13 K CA 0.554 56.853 56.287 0.021 0.000 1.041 13 K CB 0.111 32.646 32.500 0.058 0.000 0.932 13 K HN 0.325 nan 8.250 nan 0.000 0.462 14 Q N 3.696 123.483 119.800 -0.022 0.000 3.660 14 Q HA 0.162 4.502 4.340 0.000 0.000 0.194 14 Q C -1.906 174.081 176.000 -0.021 0.000 0.872 14 Q CA -0.320 55.472 55.803 -0.018 0.000 0.756 14 Q CB 0.760 29.500 28.738 0.003 0.000 1.443 14 Q HN 0.541 nan 8.270 nan 0.000 0.460 15 D N -0.014 120.357 120.400 -0.047 0.000 2.758 15 D HA 0.596 5.236 4.640 0.000 0.000 0.279 15 D C -0.883 175.415 176.300 -0.002 0.000 1.111 15 D CA -0.509 53.470 54.000 -0.036 0.000 1.109 15 D CB 1.912 42.671 40.800 -0.069 0.000 1.428 15 D HN 0.090 nan 8.370 nan 0.000 0.586 16 V N 1.159 121.090 119.914 0.028 0.000 2.666 16 V HA 0.211 4.331 4.120 0.000 0.000 0.269 16 V C -1.911 174.238 176.094 0.091 0.000 0.926 16 V CA -0.864 61.516 62.300 0.133 0.000 1.035 16 V CB 0.610 32.515 31.823 0.137 0.000 1.099 16 V HN 0.402 nan 8.190 nan 0.000 0.519 17 P HA -0.115 nan 4.420 nan 0.000 0.205 17 P C 1.196 178.537 177.300 0.068 0.000 1.181 17 P CA 2.061 65.163 63.100 0.005 0.000 0.933 17 P CB 0.223 31.878 31.700 -0.074 0.000 0.775 18 S N -4.944 110.822 115.700 0.111 0.000 2.631 18 S HA 0.127 4.597 4.470 0.000 0.000 0.248 18 S C 0.416 175.170 174.600 0.257 0.000 0.949 18 S CA -0.275 58.014 58.200 0.149 0.000 1.470 18 S CB -1.057 62.192 63.200 0.082 0.000 1.248 18 S HN -0.040 nan 8.310 nan 0.000 0.662 19 F N 0.812 120.739 119.950 -0.039 0.000 3.066 19 F HA -0.159 4.368 4.527 0.000 0.000 0.295 19 F C 0.464 176.255 175.800 -0.016 0.000 0.774 19 F CA 1.635 59.613 58.000 -0.037 0.000 1.008 19 F CB -0.791 38.194 39.000 -0.026 0.000 1.339 19 F HN 0.492 nan 8.300 nan 0.000 0.388 20 R N -0.172 120.417 120.500 0.148 0.000 2.937 20 R HA 0.405 4.745 4.340 0.000 0.000 0.273 20 R C -3.139 173.224 176.300 0.105 0.000 1.176 20 R CA -1.067 55.102 56.100 0.115 0.000 1.132 20 R CB 1.063 31.437 30.300 0.124 0.000 1.270 20 R HN -0.164 nan 8.270 nan 0.000 0.425 21 P HA 0.499 nan 4.420 nan 0.000 0.305 21 P C -0.785 176.634 177.300 0.199 0.000 1.378 21 P CA -0.691 62.501 63.100 0.152 0.000 0.926 21 P CB 2.215 34.012 31.700 0.161 0.000 1.051 22 G N 2.511 111.379 108.800 0.113 0.000 4.138 22 G HA2 0.279 4.239 3.960 0.000 0.000 0.335 22 G HA3 0.279 4.239 3.960 0.000 0.000 0.335 22 G C -0.222 174.697 174.900 0.033 0.000 1.517 22 G CA -0.300 44.841 45.100 0.068 0.000 0.960 22 G HN 0.416 nan 8.290 nan 0.000 0.493 23 D N 1.221 121.637 120.400 0.027 0.000 3.568 23 D HA -0.287 4.353 4.640 0.000 0.000 0.236 23 D C 1.569 177.872 176.300 0.005 0.000 1.910 23 D CA 2.170 56.174 54.000 0.007 0.000 1.009 23 D CB -0.466 40.320 40.800 -0.024 0.000 0.796 23 D HN 0.622 nan 8.370 nan 0.000 0.915 24 T N -2.754 111.797 114.554 -0.005 0.000 3.898 24 T HA -0.210 4.140 4.350 0.000 0.000 0.353 24 T C 0.632 175.327 174.700 -0.008 0.000 0.773 24 T CA 0.838 62.933 62.100 -0.008 0.000 1.842 24 T CB -1.279 67.583 68.868 -0.010 0.000 1.992 24 T HN 0.378 nan 8.240 nan 0.000 0.741 25 V N 2.170 122.082 119.914 -0.004 0.000 2.338 25 V HA 0.078 4.198 4.120 0.000 0.000 0.255 25 V C 1.356 177.434 176.094 -0.026 0.000 1.082 25 V CA -0.307 61.987 62.300 -0.010 0.000 0.951 25 V CB 0.612 32.434 31.823 -0.001 0.000 1.102 25 V HN 0.471 nan 8.190 nan 0.000 0.489 26 E N 2.440 122.619 120.200 -0.035 0.000 2.453 26 E HA -0.070 4.280 4.350 0.000 0.000 0.207 26 E C 0.817 177.362 176.600 -0.093 0.000 1.212 26 E CA -0.027 56.338 56.400 -0.059 0.000 0.959 26 E CB 0.118 29.785 29.700 -0.055 0.000 0.957 26 E HN 0.605 nan 8.360 nan 0.000 0.540 27 V N 1.955 121.821 119.914 -0.079 0.000 2.742 27 V HA -0.161 3.959 4.120 0.000 0.000 0.302 27 V C 0.528 176.495 176.094 -0.211 0.000 1.133 27 V CA 0.486 62.721 62.300 -0.109 0.000 1.284 27 V CB 0.331 32.114 31.823 -0.066 0.000 0.850 27 V HN 0.112 nan 8.190 nan 0.000 0.494 28 K N 5.791 125.968 120.400 -0.371 0.000 2.294 28 K HA 0.156 4.476 4.320 0.000 0.000 0.288 28 K C -0.399 175.891 176.600 -0.516 0.000 1.072 28 K CA -0.135 55.761 56.287 -0.652 0.000 0.960 28 K CB 0.794 32.436 32.500 -1.430 0.000 1.043 28 K HN 0.703 nan 8.250 nan 0.000 0.455 29 V N 5.891 125.629 119.914 -0.293 0.000 2.302 29 V HA -0.023 4.097 4.120 0.000 0.000 0.244 29 V C -0.117 175.904 176.094 -0.121 0.000 1.160 29 V CA -0.405 61.800 62.300 -0.158 0.000 1.127 29 V CB -0.755 30.975 31.823 -0.155 0.000 1.253 29 V HN 0.577 nan 8.190 nan 0.000 0.496 30 W N 3.713 124.982 121.300 -0.053 0.000 2.322 30 W HA 0.345 5.005 4.660 0.000 0.000 0.328 30 W C 0.113 176.559 176.519 -0.122 0.000 1.395 30 W CA -0.050 57.289 57.345 -0.010 0.000 1.267 30 W CB 0.333 29.808 29.460 0.025 0.000 1.259 30 W HN 0.204 nan 8.180 nan 0.000 0.560 31 V N 5.243 125.239 119.914 0.136 0.000 2.444 31 V HA 0.030 4.150 4.120 0.000 0.000 0.294 31 V C 0.701 176.856 176.094 0.102 0.000 1.022 31 V CA -0.640 61.660 62.300 -0.000 0.000 0.850 31 V CB 1.716 33.450 31.823 -0.149 0.000 0.992 31 V HN 0.551 nan 8.190 nan 0.000 0.426 32 V N 3.361 123.289 119.914 0.024 0.000 2.660 32 V HA -0.180 3.940 4.120 0.000 0.000 0.257 32 V C 1.846 178.042 176.094 0.171 0.000 1.088 32 V CA 1.992 64.361 62.300 0.114 0.000 1.106 32 V CB -0.888 30.945 31.823 0.018 0.000 0.686 32 V HN 1.121 nan 8.190 nan 0.000 0.481 33 E N -0.209 120.060 120.200 0.115 0.000 3.361 33 E HA -0.438 3.912 4.350 0.000 0.000 0.443 33 E C 1.357 178.016 176.600 0.099 0.000 1.573 33 E CA 2.894 59.365 56.400 0.117 0.000 1.190 33 E CB -1.560 28.225 29.700 0.141 0.000 1.374 33 E HN 0.884 nan 8.360 nan 0.000 0.442 34 G N -0.241 108.620 108.800 0.102 0.000 3.638 34 G HA2 -0.056 3.904 3.960 0.000 0.000 0.196 34 G HA3 -0.056 3.904 3.960 0.000 0.000 0.196 34 G C 0.684 175.620 174.900 0.061 0.000 1.315 34 G CA 1.107 46.253 45.100 0.077 0.000 0.944 34 G HN 1.706 nan 8.290 nan 0.000 0.434 35 S N -0.561 115.173 115.700 0.058 0.000 3.697 35 S HA -0.121 4.349 4.470 0.000 0.000 0.638 35 S C 0.075 174.696 174.600 0.036 0.000 2.176 35 S CA 1.923 60.150 58.200 0.045 0.000 2.349 35 S CB -1.039 62.185 63.200 0.040 0.000 0.329 35 S HN 1.391 nan 8.310 nan 0.000 1.794 36 K N 0.473 120.890 120.400 0.028 0.000 2.331 36 K HA 0.597 4.917 4.320 0.000 0.000 0.238 36 K C 0.081 176.692 176.600 0.018 0.000 1.058 36 K CA -0.400 55.900 56.287 0.022 0.000 0.871 36 K CB 0.681 33.193 32.500 0.020 0.000 1.292 36 K HN 0.786 nan 8.250 nan 0.000 0.470 37 K N -0.441 119.967 120.400 0.015 0.000 1.941 37 K HA -0.245 4.075 4.320 0.000 0.000 0.187 37 K C 0.573 177.180 176.600 0.012 0.000 1.490 37 K CA 1.057 57.351 56.287 0.012 0.000 0.446 37 K CB -1.290 31.216 32.500 0.010 0.000 0.688 37 K HN 0.614 nan 8.250 nan 0.000 0.803 38 R N 1.367 121.873 120.500 0.010 0.000 2.502 38 R HA 0.444 4.784 4.340 0.000 0.000 0.188 38 R C -0.005 176.303 176.300 0.013 0.000 1.063 38 R CA -0.446 55.660 56.100 0.010 0.000 1.174 38 R CB -0.870 29.433 30.300 0.006 0.000 1.531 38 R HN 0.497 nan 8.270 nan 0.000 0.525 39 L N 1.195 122.423 121.223 0.008 0.000 3.052 39 L HA -0.261 4.079 4.340 0.000 0.000 0.540 39 L C 1.238 178.121 176.870 0.022 0.000 1.001 39 L CA 0.769 55.613 54.840 0.007 0.000 1.287 39 L CB -0.591 41.469 42.059 0.002 0.000 1.312 39 L HN 0.676 nan 8.230 nan 0.000 0.637 40 Q N 3.442 123.258 119.800 0.027 0.000 1.868 40 Q HA 0.544 4.884 4.340 0.000 0.000 0.233 40 Q C 0.968 177.008 176.000 0.068 0.000 0.967 40 Q CA 0.412 56.250 55.803 0.059 0.000 0.863 40 Q CB 0.131 28.912 28.738 0.071 0.000 0.907 40 Q HN 1.138 nan 8.270 nan 0.000 0.442 41 A N 0.507 123.351 122.820 0.040 0.000 2.507 41 A HA -0.148 4.172 4.320 0.000 0.000 0.684 41 A C -0.464 177.177 177.584 0.096 0.000 0.218 41 A CA 0.938 52.939 52.037 -0.060 0.000 0.164 41 A CB -1.478 17.486 19.000 -0.060 0.000 3.954 41 A HN 0.503 nan 8.150 nan 0.000 0.547 42 F N -1.395 118.585 119.950 0.050 0.000 2.619 42 F HA 0.901 5.428 4.527 0.000 0.000 0.308 42 F C -0.374 175.581 175.800 0.259 0.000 1.097 42 F CA -0.748 57.321 58.000 0.115 0.000 0.953 42 F CB 1.798 40.852 39.000 0.091 0.000 1.287 42 F HN 0.575 nan 8.300 nan 0.000 0.446 43 E N 1.558 122.030 120.200 0.454 0.000 2.274 43 E HA 0.398 4.748 4.350 0.000 0.000 0.269 43 E C -0.138 176.584 176.600 0.203 0.000 0.891 43 E CA -0.647 55.980 56.400 0.378 0.000 0.784 43 E CB 2.363 32.166 29.700 0.171 0.000 1.225 43 E HN 1.011 nan 8.360 nan 0.000 0.412 44 G N 1.043 109.822 108.800 -0.035 0.000 2.485 44 G HA2 0.440 4.401 3.960 0.000 0.000 0.260 44 G HA3 0.440 4.401 3.960 0.000 0.000 0.260 44 G C -0.444 174.315 174.900 -0.234 0.000 1.459 44 G CA -0.141 44.808 45.100 -0.252 0.000 1.060 44 G HN 0.265 nan 8.290 nan 0.000 0.546 45 V N -0.590 119.167 119.914 -0.262 0.000 2.777 45 V HA 0.276 4.396 4.120 0.000 0.000 0.306 45 V C 0.164 176.169 176.094 -0.149 0.000 1.112 45 V CA -0.766 61.434 62.300 -0.166 0.000 0.917 45 V CB 1.769 33.517 31.823 -0.125 0.000 1.018 45 V HN 0.664 nan 8.190 nan 0.000 0.426 46 V N 5.069 124.920 119.914 -0.106 0.000 3.209 46 V HA 0.254 4.374 4.120 0.000 0.000 0.305 46 V C 0.284 176.346 176.094 -0.053 0.000 1.127 46 V CA 0.357 62.608 62.300 -0.082 0.000 1.235 46 V CB 0.056 31.847 31.823 -0.055 0.000 0.987 46 V HN 0.644 nan 8.190 nan 0.000 0.499 47 I N 0.076 120.620 120.570 -0.043 0.000 3.467 47 I HA 0.761 4.931 4.170 0.000 0.000 0.314 47 I C 0.470 176.578 176.117 -0.014 0.000 1.177 47 I CA -0.287 60.999 61.300 -0.024 0.000 0.943 47 I CB 1.479 39.462 38.000 -0.029 0.000 1.338 47 I HN 0.708 nan 8.210 nan 0.000 0.482 48 A N 0.728 123.544 122.820 -0.006 0.000 1.546 48 A HA 0.565 4.885 4.320 0.000 0.000 0.212 48 A C 0.216 177.799 177.584 -0.002 0.000 1.754 48 A CA 0.101 52.135 52.037 -0.006 0.000 1.318 48 A CB 0.455 19.451 19.000 -0.006 0.000 1.228 48 A HN 0.660 nan 8.150 nan 0.000 0.426 49 I N -0.617 119.955 120.570 0.002 0.000 8.673 49 I HA -0.151 4.019 4.170 0.000 0.000 0.126 49 I C -0.728 175.389 176.117 -0.000 0.000 1.860 49 I CA 0.308 61.614 61.300 0.010 0.000 2.038 49 I CB -0.038 37.980 38.000 0.031 0.000 3.874 49 I HN 0.586 nan 8.210 nan 0.000 0.169 50 R N 3.694 124.182 120.500 -0.021 0.000 2.594 50 R HA 0.603 4.943 4.340 0.000 0.000 0.265 50 R C -0.514 175.701 176.300 -0.143 0.000 1.070 50 R CA -0.766 55.281 56.100 -0.088 0.000 0.909 50 R CB 1.569 31.788 30.300 -0.135 0.000 1.243 50 R HN 0.772 nan 8.270 nan 0.000 0.455 51 N N 0.195 118.741 118.700 -0.257 0.000 3.528 51 N HA 0.556 5.296 4.740 0.000 0.000 0.295 51 N C -1.212 174.156 175.510 -0.236 0.000 1.444 51 N CA -0.799 52.136 53.050 -0.193 0.000 0.717 51 N CB 0.985 39.463 38.487 -0.015 0.000 3.262 51 N HN 0.468 nan 8.380 nan 0.000 0.480 52 R N -1.337 119.171 120.500 0.014 0.000 2.765 52 R HA 0.537 4.877 4.340 0.000 0.000 0.277 52 R C -1.938 174.436 176.300 0.124 0.000 1.028 52 R CA -0.459 55.728 56.100 0.144 0.000 0.860 52 R CB 1.127 31.477 30.300 0.083 0.000 1.270 52 R HN 0.824 nan 8.270 nan 0.000 0.484 53 G N 3.010 111.864 108.800 0.089 0.000 2.824 53 G HA2 0.569 4.529 3.960 0.000 0.000 0.288 53 G HA3 0.569 4.529 3.960 0.000 0.000 0.288 53 G C -1.413 173.357 174.900 -0.217 0.000 1.554 53 G CA -0.213 44.975 45.100 0.146 0.000 1.107 53 G HN 0.376 nan 8.290 nan 0.000 0.566 54 L N 0.540 121.241 121.223 -0.870 0.000 2.977 54 L HA 0.346 4.686 4.340 0.000 0.000 0.310 54 L C 0.389 176.628 176.870 -1.052 0.000 0.832 54 L CA -0.829 53.393 54.840 -1.030 0.000 1.090 54 L CB 0.963 42.767 42.059 -0.425 0.000 1.684 54 L HN 0.623 nan 8.230 nan 0.000 0.348 55 H N 0.275 119.015 119.070 -0.550 0.000 2.767 55 H HA -0.198 4.358 4.556 0.000 0.000 0.309 55 H C 1.177 176.365 175.328 -0.233 0.000 1.061 55 H CA 1.087 56.950 56.048 -0.308 0.000 1.166 55 H CB -0.761 28.878 29.762 -0.204 0.000 1.363 55 H HN 0.630 nan 8.280 nan 0.000 0.376 56 S N -3.320 112.221 115.700 -0.264 0.000 2.723 56 S HA -0.283 4.187 4.470 0.000 0.000 0.261 56 S C 0.806 175.597 174.600 0.318 0.000 1.294 56 S CA 1.288 59.599 58.200 0.187 0.000 1.467 56 S CB -0.951 62.327 63.200 0.130 0.000 1.849 56 S HN 0.975 nan 8.310 nan 0.000 0.672 57 A N 0.410 123.321 122.820 0.152 0.000 2.664 57 A HA 0.688 5.008 4.320 0.000 0.000 0.338 57 A C -0.208 177.452 177.584 0.126 0.000 1.280 57 A CA -0.423 51.740 52.037 0.210 0.000 0.809 57 A CB -0.038 19.038 19.000 0.126 0.000 1.114 57 A HN 0.341 nan 8.150 nan 0.000 0.479 58 F N 1.629 121.593 119.950 0.023 0.000 2.669 58 F HA 0.100 4.627 4.527 0.000 0.000 0.353 58 F C 0.956 176.720 175.800 -0.059 0.000 1.192 58 F CA -0.087 57.907 58.000 -0.012 0.000 1.317 58 F CB 0.224 39.213 39.000 -0.018 0.000 1.652 58 F HN 0.361 nan 8.300 nan 0.000 0.608 59 T N 2.178 116.695 114.554 -0.061 0.000 3.416 59 T HA 0.278 4.628 4.350 0.000 0.000 0.247 59 T C 0.553 175.133 174.700 -0.200 0.000 0.973 59 T CA 0.034 61.849 62.100 -0.475 0.000 1.166 59 T CB -0.586 67.777 68.868 -0.842 0.000 1.040 59 T HN 0.319 nan 8.240 nan 0.000 0.746 60 V N 0.297 120.193 119.914 -0.029 0.000 3.536 60 V HA 0.618 4.738 4.120 0.000 0.000 0.314 60 V C -0.518 175.605 176.094 0.050 0.000 1.591 60 V CA -1.724 60.580 62.300 0.006 0.000 0.938 60 V CB 0.881 32.709 31.823 0.008 0.000 1.039 60 V HN 0.539 nan 8.190 nan 0.000 0.483 61 R N 0.152 120.667 120.500 0.025 0.000 3.122 61 R HA -0.085 4.255 4.340 0.000 0.000 0.262 61 R C -0.614 175.709 176.300 0.039 0.000 1.035 61 R CA 0.134 56.253 56.100 0.031 0.000 0.685 61 R CB -1.463 28.863 30.300 0.044 0.000 1.254 61 R HN 0.760 nan 8.270 nan 0.000 0.398 62 K N 1.526 121.931 120.400 0.007 0.000 2.466 62 K HA 0.043 4.363 4.320 0.000 0.000 0.278 62 K C 0.545 177.164 176.600 0.032 0.000 1.048 62 K CA 0.604 56.903 56.287 0.021 0.000 1.088 62 K CB 0.434 32.919 32.500 -0.023 0.000 0.884 62 K HN 0.288 nan 8.250 nan 0.000 0.478 63 I N 2.568 123.180 120.570 0.070 0.000 2.330 63 I HA -0.018 4.152 4.170 0.000 0.000 0.289 63 I C 0.203 176.353 176.117 0.055 0.000 1.001 63 I CA -0.306 61.027 61.300 0.055 0.000 1.193 63 I CB 1.369 39.410 38.000 0.068 0.000 1.345 63 I HN 0.496 nan 8.210 nan 0.000 0.461 64 S N 4.754 120.470 115.700 0.027 0.000 2.474 64 S HA 0.416 4.886 4.470 0.000 0.000 0.320 64 S C -0.115 174.494 174.600 0.017 0.000 1.067 64 S CA -0.957 57.257 58.200 0.022 0.000 1.127 64 S CB 0.364 63.569 63.200 0.008 0.000 0.971 64 S HN 0.481 nan 8.310 nan 0.000 0.472 65 N N 2.012 120.728 118.700 0.026 0.000 2.415 65 N HA 0.354 5.094 4.740 0.000 0.000 0.248 65 N C 1.118 176.634 175.510 0.009 0.000 1.271 65 N CA 0.454 53.514 53.050 0.018 0.000 0.913 65 N CB 1.121 39.627 38.487 0.031 0.000 1.129 65 N HN 0.838 nan 8.380 nan 0.000 0.444 66 G N -0.277 108.526 108.800 0.003 0.000 2.945 66 G HA2 -0.033 3.927 3.960 0.000 0.000 0.225 66 G HA3 -0.033 3.927 3.960 0.000 0.000 0.225 66 G C -0.285 174.616 174.900 0.001 0.000 1.046 66 G CA -0.209 44.892 45.100 0.001 0.000 0.842 66 G HN 0.706 nan 8.290 nan 0.000 0.543 67 E N 1.122 121.323 120.200 0.002 0.000 2.585 67 E HA 0.307 4.657 4.350 0.000 0.000 0.252 67 E C 1.431 178.034 176.600 0.004 0.000 0.981 67 E CA 0.142 56.543 56.400 0.002 0.000 0.943 67 E CB 0.469 30.171 29.700 0.002 0.000 0.923 67 E HN 0.310 nan 8.360 nan 0.000 0.486 68 G N 2.685 111.487 108.800 0.003 0.000 5.001 68 G HA2 -0.468 3.492 3.960 0.000 0.000 0.306 68 G HA3 -0.468 3.492 3.960 0.000 0.000 0.306 68 G C 0.762 175.663 174.900 0.003 0.000 1.491 68 G CA 1.194 46.296 45.100 0.003 0.000 1.324 68 G HN 0.790 nan 8.290 nan 0.000 0.829 69 V N -0.867 119.050 119.914 0.004 0.000 4.535 69 V HA 0.729 4.849 4.120 0.000 0.000 0.173 69 V C -0.126 175.970 176.094 0.003 0.000 1.036 69 V CA 1.279 63.581 62.300 0.002 0.000 1.412 69 V CB 1.431 33.254 31.823 0.001 0.000 1.991 69 V HN 0.643 nan 8.190 nan 0.000 0.469 70 E N 0.579 120.781 120.200 0.003 0.000 2.397 70 E HA 0.444 4.794 4.350 0.000 0.000 0.293 70 E C -1.284 175.318 176.600 0.005 0.000 0.930 70 E CA -0.641 55.761 56.400 0.003 0.000 0.793 70 E CB 1.635 31.334 29.700 -0.001 0.000 1.259 70 E HN 0.556 nan 8.360 nan 0.000 0.406 71 R N -1.092 119.415 120.500 0.013 0.000 3.724 71 R HA -0.189 4.151 4.340 0.000 0.000 0.538 71 R C 0.393 176.714 176.300 0.036 0.000 0.241 71 R CA 0.730 56.843 56.100 0.021 0.000 1.673 71 R CB -2.510 27.794 30.300 0.007 0.000 1.001 71 R HN 1.050 nan 8.270 nan 0.000 0.567 72 V N -3.535 116.407 119.914 0.047 0.000 2.683 72 V HA -0.157 3.963 4.120 0.000 0.000 0.146 72 V C 0.251 176.418 176.094 0.121 0.000 2.538 72 V CA 1.524 63.868 62.300 0.073 0.000 2.070 72 V CB -0.484 31.343 31.823 0.006 0.000 1.046 72 V HN 0.932 nan 8.190 nan 0.000 0.493 73 F N -0.692 119.265 119.950 0.011 0.000 2.804 73 F HA 0.510 5.037 4.527 0.000 0.000 0.320 73 F C -0.143 175.677 175.800 0.032 0.000 1.135 73 F CA -0.636 57.382 58.000 0.031 0.000 0.947 73 F CB 1.592 40.612 39.000 0.033 0.000 1.260 73 F HN 0.543 nan 8.300 nan 0.000 0.447 74 Q N 0.917 120.871 119.800 0.256 0.000 2.182 74 Q HA 0.184 4.524 4.340 0.000 0.000 0.270 74 Q C -0.169 175.995 176.000 0.273 0.000 0.861 74 Q CA -0.143 55.750 55.803 0.150 0.000 1.098 74 Q CB 0.045 28.806 28.738 0.039 0.000 1.188 74 Q HN 0.567 nan 8.270 nan 0.000 0.464 75 T N -0.880 113.896 114.554 0.369 0.000 2.571 75 T HA -0.102 4.248 4.350 0.000 0.000 0.239 75 T C 0.987 175.874 174.700 0.311 0.000 1.092 75 T CA 0.359 62.667 62.100 0.347 0.000 1.546 75 T CB -0.475 68.465 68.868 0.121 0.000 1.090 75 T HN 0.399 nan 8.240 nan 0.000 0.510 76 H N 2.761 121.887 119.070 0.094 0.000 3.243 76 H HA -0.126 4.430 4.556 0.000 0.000 0.299 76 H C 1.467 176.827 175.328 0.055 0.000 1.005 76 H CA 0.980 57.085 56.048 0.095 0.000 1.009 76 H CB -0.333 29.489 29.762 0.099 0.000 1.632 76 H HN 0.640 nan 8.280 nan 0.000 0.938 77 S N -1.468 114.352 115.700 0.201 0.000 1.946 77 S HA 0.122 4.592 4.470 0.000 0.000 0.223 77 S C -2.224 172.385 174.600 0.016 0.000 0.832 77 S CA -0.379 57.854 58.200 0.055 0.000 1.453 77 S CB -0.246 62.949 63.200 -0.009 0.000 0.947 77 S HN 0.198 nan 8.310 nan 0.000 0.408 78 P HA 0.544 nan 4.420 nan 0.000 0.279 78 P C 0.633 177.910 177.300 -0.038 0.000 1.276 78 P CA 0.016 63.110 63.100 -0.009 0.000 0.801 78 P CB 0.568 32.275 31.700 0.011 0.000 1.127 79 V N -2.579 117.313 119.914 -0.036 0.000 0.690 79 V HA -0.305 3.815 4.120 0.000 0.000 0.092 79 V C 1.258 177.324 176.094 -0.048 0.000 0.782 79 V CA 1.207 63.483 62.300 -0.040 0.000 3.099 79 V CB -2.337 29.467 31.823 -0.032 0.000 0.190 79 V HN 0.341 nan 8.190 nan 0.000 0.089 80 V N 2.780 122.673 119.914 -0.036 0.000 3.564 80 V HA 0.157 4.277 4.120 0.000 0.000 0.283 80 V C 0.292 176.372 176.094 -0.024 0.000 1.227 80 V CA 1.774 64.059 62.300 -0.026 0.000 1.217 80 V CB -1.973 29.848 31.823 -0.003 0.000 0.994 80 V HN 1.078 nan 8.190 nan 0.000 0.446 81 D N -1.947 118.425 120.400 -0.046 0.000 2.381 81 D HA 0.253 4.893 4.640 0.000 0.000 0.245 81 D C 0.451 176.706 176.300 -0.075 0.000 1.297 81 D CA 0.031 54.001 54.000 -0.051 0.000 0.931 81 D CB 0.757 41.532 40.800 -0.042 0.000 1.334 81 D HN 0.224 nan 8.370 nan 0.000 0.535 82 S N 1.128 116.763 115.700 -0.109 0.000 2.118 82 S HA 0.177 4.647 4.470 0.000 0.000 0.175 82 S C 0.823 175.373 174.600 -0.083 0.000 1.365 82 S CA -0.659 57.466 58.200 -0.124 0.000 1.837 82 S CB -0.118 62.950 63.200 -0.221 0.000 0.537 82 S HN 0.450 nan 8.310 nan 0.000 0.374 83 I N 2.205 122.716 120.570 -0.098 0.000 2.919 83 I HA -0.078 4.092 4.170 0.000 0.000 0.299 83 I C 1.167 177.323 176.117 0.065 0.000 1.221 83 I CA 0.764 62.051 61.300 -0.021 0.000 1.424 83 I CB 0.696 38.667 38.000 -0.049 0.000 1.358 83 I HN 0.807 nan 8.210 nan 0.000 0.551 84 S N 4.553 120.274 115.700 0.035 0.000 2.687 84 S HA 0.035 4.505 4.470 0.000 0.000 0.247 84 S C 1.444 176.061 174.600 0.029 0.000 1.050 84 S CA 0.023 58.234 58.200 0.018 0.000 1.063 84 S CB 0.221 63.412 63.200 -0.015 0.000 1.039 84 S HN 0.444 nan 8.310 nan 0.000 0.580 85 V N 2.001 121.940 119.914 0.043 0.000 2.353 85 V HA -0.231 3.889 4.120 0.000 0.000 0.260 85 V C 1.666 177.788 176.094 0.047 0.000 1.091 85 V CA 1.941 64.267 62.300 0.045 0.000 1.088 85 V CB -1.095 30.757 31.823 0.048 0.000 0.672 85 V HN 0.560 nan 8.190 nan 0.000 0.455 86 K N 0.589 121.024 120.400 0.059 0.000 2.494 86 K HA 0.080 4.400 4.320 0.000 0.000 0.273 86 K C -0.133 176.481 176.600 0.024 0.000 0.970 86 K CA 0.294 56.609 56.287 0.046 0.000 0.963 86 K CB 0.225 32.753 32.500 0.047 0.000 0.913 86 K HN 0.349 nan 8.250 nan 0.000 0.502 87 R N 2.483 122.998 120.500 0.024 0.000 2.500 87 R HA 0.248 4.588 4.340 0.000 0.000 0.299 87 R C 0.176 176.484 176.300 0.014 0.000 1.038 87 R CA -0.555 55.556 56.100 0.019 0.000 0.903 87 R CB 1.447 31.763 30.300 0.027 0.000 1.177 87 R HN 0.584 nan 8.270 nan 0.000 0.455 88 R N 0.916 121.418 120.500 0.004 0.000 2.412 88 R HA 0.296 4.636 4.340 0.000 0.000 0.212 88 R C 0.228 176.528 176.300 0.000 0.000 0.878 88 R CA 0.333 56.434 56.100 0.002 0.000 1.022 88 R CB 0.931 31.226 30.300 -0.008 0.000 1.265 88 R HN 0.682 nan 8.270 nan 0.000 0.620 89 G N 0.136 108.935 108.800 -0.002 0.000 2.389 89 G HA2 0.519 4.479 3.960 0.000 0.000 0.317 89 G HA3 0.519 4.479 3.960 0.000 0.000 0.317 89 G C 0.190 175.092 174.900 0.004 0.000 1.137 89 G CA -0.032 45.067 45.100 -0.002 0.000 0.870 89 G HN 0.284 nan 8.290 nan 0.000 0.496 90 A N 1.162 123.984 122.820 0.003 0.000 3.187 90 A HA 0.528 4.848 4.320 0.000 0.000 0.172 90 A C 1.305 178.893 177.584 0.006 0.000 1.530 90 A CA 1.821 53.861 52.037 0.006 0.000 0.741 90 A CB -0.634 18.369 19.000 0.004 0.000 1.079 90 A HN 0.980 nan 8.150 nan 0.000 0.486 91 V N -3.829 116.085 119.914 0.001 0.000 5.945 91 V HA 0.612 4.732 4.120 0.000 0.000 0.105 91 V C 0.880 176.964 176.094 -0.017 0.000 1.019 91 V CA 0.193 62.489 62.300 -0.005 0.000 1.291 91 V CB -0.380 31.442 31.823 -0.001 0.000 2.431 91 V HN 0.774 nan 8.190 nan 0.000 0.328 92 R N 0.025 120.513 120.500 -0.020 0.000 3.773 92 R HA -0.111 4.229 4.340 0.000 0.000 0.382 92 R C -0.025 176.247 176.300 -0.046 0.000 1.115 92 R CA 0.428 56.512 56.100 -0.026 0.000 0.949 92 R CB -2.109 28.178 30.300 -0.022 0.000 1.576 92 R HN 0.568 nan 8.270 nan 0.000 0.515 93 K N 0.339 120.701 120.400 -0.062 0.000 2.165 93 K HA 0.265 4.585 4.320 0.000 0.000 0.270 93 K C 0.992 177.537 176.600 -0.092 0.000 1.091 93 K CA 0.724 56.941 56.287 -0.116 0.000 1.019 93 K CB 0.431 32.832 32.500 -0.166 0.000 1.101 93 K HN 0.395 nan 8.250 nan 0.000 0.397 94 A N 3.111 125.887 122.820 -0.074 0.000 1.973 94 A HA -0.005 4.315 4.320 0.000 0.000 0.210 94 A C 1.839 179.394 177.584 -0.047 0.000 1.200 94 A CA 0.682 52.691 52.037 -0.047 0.000 0.707 94 A CB 0.169 19.150 19.000 -0.031 0.000 0.862 94 A HN 0.555 nan 8.150 nan 0.000 0.461 95 K N -0.842 119.522 120.400 -0.060 0.000 2.374 95 K HA 0.369 4.689 4.320 0.000 0.000 0.202 95 K C -0.424 176.127 176.600 -0.081 0.000 1.040 95 K CA -0.153 56.110 56.287 -0.041 0.000 1.085 95 K CB -0.150 32.340 32.500 -0.016 0.000 0.873 95 K HN 0.180 nan 8.250 nan 0.000 0.539 96 L N -0.087 121.024 121.223 -0.187 0.000 5.860 96 L HA -0.331 4.009 4.340 0.000 0.000 0.263 96 L C -0.186 176.429 176.870 -0.424 0.000 1.188 96 L CA 1.272 55.825 54.840 -0.479 0.000 1.395 96 L CB -1.851 39.871 42.059 -0.561 0.000 2.166 96 L HN 0.192 nan 8.230 nan 0.000 0.889 97 Y N -0.693 119.694 120.300 0.144 0.000 3.149 97 Y HA 0.125 4.675 4.550 0.000 0.000 0.347 97 Y C 0.676 176.820 175.900 0.408 0.000 1.272 97 Y CA 0.589 58.830 58.100 0.235 0.000 1.539 97 Y CB -0.709 37.961 38.460 0.350 0.000 1.244 97 Y HN 0.372 nan 8.280 nan 0.000 0.636 98 Y N -0.814 119.559 120.300 0.122 0.000 3.081 98 Y HA -0.136 4.414 4.550 0.000 0.000 0.167 98 Y C -0.325 175.590 175.900 0.025 0.000 1.809 98 Y CA -0.425 57.717 58.100 0.071 0.000 1.121 98 Y CB -1.686 36.821 38.460 0.078 0.000 1.518 98 Y HN 0.594 nan 8.280 nan 0.000 0.409 99 L N 2.841 124.098 121.223 0.057 0.000 2.417 99 L HA 0.471 4.811 4.340 0.000 0.000 0.258 99 L C -0.078 176.799 176.870 0.012 0.000 1.088 99 L CA -0.754 54.099 54.840 0.021 0.000 0.975 99 L CB 0.092 42.139 42.059 -0.020 0.000 1.341 99 L HN 0.096 nan 8.230 nan 0.000 0.431 100 R N 2.872 123.390 120.500 0.031 0.000 2.296 100 R HA 0.260 4.600 4.340 0.000 0.000 0.327 100 R C -0.031 176.278 176.300 0.015 0.000 1.137 100 R CA -0.114 55.999 56.100 0.021 0.000 1.020 100 R CB 0.746 31.068 30.300 0.036 0.000 1.110 100 R HN 0.484 nan 8.270 nan 0.000 0.499 101 E N 1.039 121.243 120.200 0.006 0.000 2.414 101 E HA 0.157 4.507 4.350 0.000 0.000 0.208 101 E C -0.176 176.425 176.600 0.002 0.000 0.820 101 E CA -0.088 56.314 56.400 0.004 0.000 1.143 101 E CB 0.362 30.061 29.700 -0.000 0.000 1.150 101 E HN 0.390 nan 8.360 nan 0.000 0.540 102 R N 0.841 121.341 120.500 0.000 0.000 3.118 102 R HA -0.159 4.181 4.340 0.000 0.000 0.238 102 R C -0.663 175.636 176.300 -0.001 0.000 0.884 102 R CA 0.825 56.925 56.100 -0.001 0.000 0.601 102 R CB -2.274 28.027 30.300 0.000 0.000 1.009 102 R HN 0.043 nan 8.270 nan 0.000 0.478 103 T N -1.147 113.407 114.554 -0.001 0.000 2.918 103 T HA 0.467 4.817 4.350 0.000 0.000 0.286 103 T C 1.035 175.734 174.700 -0.002 0.000 1.026 103 T CA -0.080 62.019 62.100 -0.001 0.000 1.031 103 T CB 1.811 70.678 68.868 -0.001 0.000 1.046 103 T HN 0.383 nan 8.240 nan 0.000 0.479 104 G N 1.796 110.595 108.800 -0.002 0.000 4.125 104 G HA2 0.413 4.373 3.960 0.000 0.000 0.301 104 G HA3 0.413 4.373 3.960 0.000 0.000 0.301 104 G C 0.431 175.329 174.900 -0.002 0.000 1.273 104 G CA -0.470 44.629 45.100 -0.002 0.000 1.095 104 G HN 0.669 nan 8.290 nan 0.000 0.582 105 K N -1.798 118.601 120.400 -0.003 0.000 1.780 105 K HA 0.339 4.659 4.320 0.000 0.000 0.308 105 K C 1.338 177.936 176.600 -0.003 0.000 1.044 105 K CA 0.087 56.373 56.287 -0.003 0.000 0.495 105 K CB -0.309 32.189 32.500 -0.002 0.000 3.370 105 K HN 0.041 nan 8.250 nan 0.000 1.190 106 A N 1.097 123.916 122.820 -0.003 0.000 2.250 106 A HA 0.369 4.689 4.320 0.000 0.000 0.208 106 A C 0.670 178.252 177.584 -0.003 0.000 1.254 106 A CA 0.663 52.698 52.037 -0.003 0.000 0.858 106 A CB -1.004 17.995 19.000 -0.002 0.000 0.820 106 A HN 0.453 nan 8.150 nan 0.000 0.484 107 A N 0.799 123.617 122.820 -0.004 0.000 2.621 107 A HA 0.613 4.933 4.320 0.000 0.000 0.329 107 A C 0.191 177.771 177.584 -0.006 0.000 1.458 107 A CA -0.638 51.396 52.037 -0.004 0.000 1.052 107 A CB -0.059 18.939 19.000 -0.004 0.000 1.142 107 A HN 0.437 nan 8.150 nan 0.000 0.523 108 R N 1.187 121.683 120.500 -0.006 0.000 2.674 108 R HA 0.638 4.978 4.340 0.000 0.000 0.266 108 R C -0.268 176.026 176.300 -0.010 0.000 1.016 108 R CA -0.699 55.397 56.100 -0.008 0.000 1.062 108 R CB 0.847 31.143 30.300 -0.007 0.000 1.142 108 R HN 0.518 nan 8.270 nan 0.000 0.517 109 I N 1.284 121.847 120.570 -0.012 0.000 2.442 109 I HA 0.225 4.395 4.170 0.000 0.000 0.279 109 I C -0.001 176.109 176.117 -0.013 0.000 1.081 109 I CA -0.840 60.451 61.300 -0.015 0.000 1.197 109 I CB 0.753 38.741 38.000 -0.019 0.000 1.394 109 I HN 0.411 nan 8.210 nan 0.000 0.488 110 K N 6.033 126.426 120.400 -0.011 0.000 2.036 110 K HA -0.051 4.269 4.320 0.000 0.000 0.246 110 K C 0.660 177.255 176.600 -0.009 0.000 1.148 110 K CA 0.391 56.673 56.287 -0.009 0.000 1.200 110 K CB 0.166 32.661 32.500 -0.007 0.000 0.964 110 K HN 0.638 nan 8.250 nan 0.000 0.364 111 E N 2.819 123.014 120.200 -0.008 0.000 4.510 111 E HA -0.024 4.326 4.350 0.000 0.000 0.543 111 E C 0.601 177.198 176.600 -0.004 0.000 1.470 111 E CA -0.569 55.827 56.400 -0.007 0.000 3.557 111 E CB 0.072 29.769 29.700 -0.005 0.000 1.518 111 E HN 0.292 nan 8.360 nan 0.000 0.505 112 R N -1.049 119.450 120.500 -0.001 0.000 4.024 112 R HA -0.201 4.139 4.340 0.000 0.000 0.372 112 R C 0.028 176.329 176.300 0.001 0.000 1.192 112 R CA 0.608 56.708 56.100 0.001 0.000 1.183 112 R CB -2.464 27.836 30.300 0.000 0.000 1.672 112 R HN 0.563 nan 8.270 nan 0.000 0.571 113 L N 2.662 123.884 121.223 -0.001 0.000 2.623 113 L HA 0.120 4.460 4.340 0.000 0.000 0.281 113 L C -0.116 176.756 176.870 0.003 0.000 1.150 113 L CA 0.714 55.554 54.840 -0.000 0.000 0.965 113 L CB -0.111 41.946 42.059 -0.003 0.000 1.303 113 L HN 0.081 nan 8.230 nan 0.000 0.467 114 N N 0.000 118.703 118.700 0.004 0.000 1.763 114 N HA 0.000 4.740 4.740 0.000 0.000 0.220 114 N CA 0.000 53.054 53.050 0.007 0.000 0.885 114 N CB 0.000 38.491 38.487 0.007 0.000 1.341 114 N HN 0.000 nan 8.380 nan 0.000 0.667