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 3i1n_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 0.000 174.606 174.600 0.009 0.000 1.055 1 S CA 0.000 58.208 58.200 0.014 0.000 1.107 1 S CB 0.000 63.208 63.200 0.013 0.000 0.593 2 N N 0.344 119.048 118.700 0.006 0.000 2.351 2 N HA 0.139 4.879 4.740 0.000 0.000 0.327 2 N C 0.639 176.149 175.510 0.000 0.000 0.832 2 N CA 0.280 53.331 53.050 0.002 0.000 0.596 2 N CB -0.343 38.146 38.487 0.002 0.000 2.321 2 N HN 0.227 nan 8.380 nan 0.000 1.009 3 I N 1.820 122.391 120.570 0.002 0.000 2.500 3 I HA 0.135 4.305 4.170 0.000 0.000 0.252 3 I C 0.921 177.038 176.117 0.001 0.000 1.142 3 I CA 0.516 61.816 61.300 0.001 0.000 1.451 3 I CB -0.345 37.657 38.000 0.002 0.000 1.093 3 I HN 0.127 nan 8.210 nan 0.000 0.430 4 I N 0.642 121.216 120.570 0.005 0.000 2.556 4 I HA -0.160 4.010 4.170 0.000 0.000 0.177 4 I C 1.891 178.006 176.117 -0.004 0.000 1.387 4 I CA 0.131 61.435 61.300 0.007 0.000 0.595 4 I CB -0.247 37.766 38.000 0.021 0.000 1.857 4 I HN 0.069 nan 8.210 nan 0.000 1.071 5 K N 0.160 120.554 120.400 -0.010 0.000 10.993 5 K HA -0.376 3.944 4.320 0.000 0.000 0.522 5 K C 1.687 178.267 176.600 -0.033 0.000 0.423 5 K CA 2.440 58.712 56.287 -0.026 0.000 1.865 5 K CB -1.342 31.149 32.500 -0.015 0.000 0.806 5 K HN 0.654 nan 8.250 nan 0.000 1.239 6 Q N -0.368 119.419 119.800 -0.022 0.000 2.224 6 Q HA -0.236 4.104 4.340 0.000 0.000 0.213 6 Q C 1.921 177.906 176.000 -0.025 0.000 0.998 6 Q CA 2.351 58.141 55.803 -0.022 0.000 0.895 6 Q CB -0.232 28.498 28.738 -0.013 0.000 0.926 6 Q HN 0.424 nan 8.270 nan 0.000 0.417 7 L N 0.726 121.937 121.223 -0.021 0.000 2.156 7 L HA -0.116 4.224 4.340 0.000 0.000 0.208 7 L C 1.888 178.735 176.870 -0.038 0.000 1.095 7 L CA 1.764 56.592 54.840 -0.020 0.000 0.770 7 L CB -0.273 41.782 42.059 -0.006 0.000 0.914 7 L HN 0.254 nan 8.230 nan 0.000 0.439 8 E N -1.493 118.671 120.200 -0.059 0.000 2.251 8 E HA -0.136 4.214 4.350 0.000 0.000 0.194 8 E C 1.815 178.333 176.600 -0.138 0.000 0.964 8 E CA 0.545 56.879 56.400 -0.109 0.000 0.868 8 E CB -0.175 29.430 29.700 -0.159 0.000 0.828 8 E HN 0.637 nan 8.360 nan 0.000 0.481 9 Q N 2.069 121.804 119.800 -0.109 0.000 2.167 9 Q HA -0.185 4.155 4.340 0.000 0.000 0.202 9 Q C 1.904 177.848 176.000 -0.092 0.000 0.970 9 Q CA 1.569 57.304 55.803 -0.113 0.000 0.855 9 Q CB -0.575 28.116 28.738 -0.077 0.000 0.911 9 Q HN 0.414 nan 8.270 nan 0.000 0.438 10 E N 0.873 121.033 120.200 -0.067 0.000 2.401 10 E HA -0.213 4.137 4.350 0.000 0.000 0.199 10 E C 1.599 178.167 176.600 -0.053 0.000 1.023 10 E CA 1.105 57.477 56.400 -0.048 0.000 0.859 10 E CB -0.034 29.646 29.700 -0.033 0.000 0.780 10 E HN 0.537 nan 8.360 nan 0.000 0.523 11 Q N -0.221 119.529 119.800 -0.083 0.000 2.317 11 Q HA 0.228 4.568 4.340 0.000 0.000 0.220 11 Q C 0.350 176.274 176.000 -0.127 0.000 0.873 11 Q CA -0.102 55.652 55.803 -0.081 0.000 0.936 11 Q CB 0.493 29.183 28.738 -0.080 0.000 1.105 11 Q HN 0.362 nan 8.270 nan 0.000 0.520 12 M N 1.516 120.986 119.600 -0.216 0.000 2.233 12 M HA 0.152 4.632 4.480 0.000 0.000 0.350 12 M C -0.140 176.115 176.300 -0.075 0.000 1.176 12 M CA 0.276 55.337 55.300 -0.398 0.000 1.150 12 M CB 0.719 33.015 32.600 -0.506 0.000 1.530 12 M HN -0.199 nan 8.290 nan 0.000 0.459 13 K N 2.723 123.253 120.400 0.216 0.000 2.326 13 K HA 0.094 4.414 4.320 0.000 0.000 0.275 13 K C -0.352 176.341 176.600 0.156 0.000 1.018 13 K CA -0.067 56.358 56.287 0.230 0.000 0.962 13 K CB 0.452 33.121 32.500 0.281 0.000 0.953 13 K HN 0.566 nan 8.250 nan 0.000 0.475 14 Q N 2.618 122.468 119.800 0.082 0.000 2.788 14 Q HA 0.143 4.483 4.340 0.000 0.000 0.261 14 Q C -0.990 175.030 176.000 0.034 0.000 1.029 14 Q CA -0.359 55.474 55.803 0.050 0.000 0.848 14 Q CB 0.386 29.140 28.738 0.026 0.000 1.185 14 Q HN 0.741 nan 8.270 nan 0.000 0.482 15 D N -1.227 119.191 120.400 0.030 0.000 2.599 15 D HA -0.097 4.543 4.640 0.000 0.000 0.472 15 D C 0.212 176.512 176.300 0.000 0.000 1.161 15 D CA -0.045 53.964 54.000 0.016 0.000 1.048 15 D CB -0.693 40.124 40.800 0.028 0.000 1.602 15 D HN 0.194 nan 8.370 nan 0.000 0.380 16 V N 1.318 121.225 119.914 -0.011 0.000 2.539 16 V HA 0.252 4.372 4.120 0.000 0.000 0.294 16 V C -1.501 174.523 176.094 -0.117 0.000 0.994 16 V CA -0.876 61.383 62.300 -0.067 0.000 1.169 16 V CB -0.972 30.765 31.823 -0.142 0.000 0.898 16 V HN 0.154 nan 8.190 nan 0.000 0.471 17 P HA 0.211 nan 4.420 nan 0.000 0.274 17 P C -0.074 177.129 177.300 -0.163 0.000 1.256 17 P CA -0.354 62.712 63.100 -0.056 0.000 0.795 17 P CB 1.095 32.812 31.700 0.028 0.000 1.038 18 S N -0.188 115.449 115.700 -0.105 0.000 2.523 18 S HA 0.293 4.763 4.470 0.000 0.000 0.275 18 S C 0.500 175.123 174.600 0.038 0.000 1.281 18 S CA -0.582 57.528 58.200 -0.150 0.000 1.050 18 S CB -0.662 62.489 63.200 -0.083 0.000 0.937 18 S HN 0.327 nan 8.310 nan 0.000 0.492 19 F N 3.063 122.927 119.950 -0.143 0.000 2.446 19 F HA 0.508 5.035 4.527 0.000 0.000 0.234 19 F C 1.118 176.853 175.800 -0.108 0.000 1.067 19 F CA -1.004 56.894 58.000 -0.170 0.000 0.986 19 F CB -0.088 38.758 39.000 -0.257 0.000 1.145 19 F HN 0.507 nan 8.300 nan 0.000 0.661 20 R N 1.290 121.901 120.500 0.185 0.000 1.055 20 R HA -0.097 4.243 4.340 0.000 0.000 0.428 20 R C -3.191 173.149 176.300 0.067 0.000 1.347 20 R CA -0.450 55.701 56.100 0.085 0.000 1.016 20 R CB -1.204 29.121 30.300 0.042 0.000 3.135 20 R HN 0.024 nan 8.270 nan 0.000 0.511 21 P HA 0.013 nan 4.420 nan 0.000 0.266 21 P C 0.810 178.116 177.300 0.011 0.000 1.195 21 P CA 1.377 64.491 63.100 0.023 0.000 0.768 21 P CB 0.722 32.428 31.700 0.010 0.000 0.838 22 G N 2.112 110.910 108.800 -0.002 0.000 2.345 22 G HA2 -0.194 3.766 3.960 0.000 0.000 0.218 22 G HA3 -0.194 3.766 3.960 0.000 0.000 0.218 22 G C 0.035 174.931 174.900 -0.007 0.000 1.058 22 G CA 0.036 45.135 45.100 -0.000 0.000 0.632 22 G HN 0.527 nan 8.290 nan 0.000 0.508 23 D N 0.050 120.444 120.400 -0.010 0.000 2.364 23 D HA 0.474 5.114 4.640 0.000 0.000 0.236 23 D C 1.209 177.482 176.300 -0.046 0.000 1.221 23 D CA 1.087 55.072 54.000 -0.024 0.000 0.891 23 D CB 0.970 41.758 40.800 -0.020 0.000 1.190 23 D HN 0.072 nan 8.370 nan 0.000 0.449 24 T N 0.013 114.537 114.554 -0.050 0.000 3.054 24 T HA 0.062 4.412 4.350 0.000 0.000 0.255 24 T C 0.204 174.865 174.700 -0.064 0.000 1.035 24 T CA -0.264 61.810 62.100 -0.043 0.000 0.941 24 T CB -0.144 68.707 68.868 -0.028 0.000 1.026 24 T HN 0.337 nan 8.240 nan 0.000 0.533 25 V N 3.012 122.852 119.914 -0.123 0.000 3.281 25 V HA -0.181 3.939 4.120 0.000 0.000 0.261 25 V C -0.025 176.005 176.094 -0.105 0.000 1.731 25 V CA 0.747 62.932 62.300 -0.192 0.000 1.636 25 V CB 0.073 31.636 31.823 -0.433 0.000 0.835 25 V HN 0.600 nan 8.190 nan 0.000 0.398 26 E N 6.275 126.417 120.200 -0.096 0.000 2.133 26 E HA 0.573 4.923 4.350 0.000 0.000 0.274 26 E C -0.927 175.619 176.600 -0.089 0.000 0.930 26 E CA -0.866 55.507 56.400 -0.045 0.000 0.770 26 E CB 1.832 31.508 29.700 -0.040 0.000 1.104 26 E HN 0.725 nan 8.360 nan 0.000 0.403 27 V N 4.744 124.609 119.914 -0.081 0.000 2.394 27 V HA 0.289 4.409 4.120 0.000 0.000 0.282 27 V C 0.038 176.061 176.094 -0.118 0.000 1.031 27 V CA -0.740 61.437 62.300 -0.205 0.000 0.881 27 V CB 1.267 32.725 31.823 -0.609 0.000 0.982 27 V HN 0.649 nan 8.190 nan 0.000 0.451 28 K N 2.956 123.272 120.400 -0.140 0.000 2.144 28 K HA 0.735 5.055 4.320 0.000 0.000 0.270 28 K C -1.009 175.493 176.600 -0.164 0.000 1.005 28 K CA -0.306 55.893 56.287 -0.147 0.000 0.932 28 K CB 1.730 34.111 32.500 -0.198 0.000 1.021 28 K HN 0.482 nan 8.250 nan 0.000 0.462 29 V N 2.846 122.672 119.914 -0.148 0.000 2.655 29 V HA 0.211 4.331 4.120 0.000 0.000 0.301 29 V C -1.282 174.772 176.094 -0.066 0.000 1.082 29 V CA -1.052 61.212 62.300 -0.061 0.000 0.899 29 V CB 1.254 33.133 31.823 0.093 0.000 1.014 29 V HN 0.746 nan 8.190 nan 0.000 0.429 30 W N 3.861 125.190 121.300 0.048 0.000 2.264 30 W HA 0.503 5.163 4.660 0.000 0.000 0.331 30 W C 0.122 176.669 176.519 0.046 0.000 1.364 30 W CA 0.211 57.581 57.345 0.042 0.000 1.253 30 W CB 0.847 30.328 29.460 0.035 0.000 1.215 30 W HN 0.417 nan 8.180 nan 0.000 0.561 31 V N 5.314 125.419 119.914 0.318 0.000 2.851 31 V HA 0.370 4.490 4.120 0.000 0.000 0.307 31 V C -0.829 175.367 176.094 0.170 0.000 1.129 31 V CA -1.081 61.338 62.300 0.198 0.000 0.932 31 V CB 2.101 34.006 31.823 0.136 0.000 1.024 31 V HN 0.186 nan 8.190 nan 0.000 0.426 32 V N 6.246 126.231 119.914 0.119 0.000 2.390 32 V HA 0.148 4.268 4.120 0.000 0.000 0.260 32 V C 1.343 177.481 176.094 0.073 0.000 1.043 32 V CA 0.425 62.776 62.300 0.084 0.000 1.047 32 V CB 0.339 32.194 31.823 0.054 0.000 1.066 32 V HN 1.089 nan 8.190 nan 0.000 0.481 33 E N 5.560 125.805 120.200 0.075 0.000 1.986 33 E HA -0.190 4.160 4.350 0.000 0.000 0.229 33 E C 1.689 178.316 176.600 0.044 0.000 0.997 33 E CA 2.523 58.958 56.400 0.058 0.000 0.894 33 E CB -0.500 29.232 29.700 0.054 0.000 0.813 33 E HN 0.670 nan 8.360 nan 0.000 0.549 34 G N -2.878 105.944 108.800 0.037 0.000 2.327 34 G HA2 0.058 4.018 3.960 0.000 0.000 0.193 34 G HA3 0.058 4.018 3.960 0.000 0.000 0.193 34 G C 1.110 176.025 174.900 0.025 0.000 1.535 34 G CA 0.546 45.663 45.100 0.028 0.000 0.598 34 G HN 0.297 nan 8.290 nan 0.000 1.134 35 S N 0.091 115.807 115.700 0.027 0.000 2.604 35 S HA 0.375 4.845 4.470 0.000 0.000 0.235 35 S C 0.393 175.011 174.600 0.029 0.000 1.043 35 S CA 0.006 58.220 58.200 0.024 0.000 0.997 35 S CB 0.990 64.202 63.200 0.020 0.000 0.956 35 S HN 0.280 nan 8.310 nan 0.000 0.535 36 K N 1.632 122.056 120.400 0.040 0.000 2.349 36 K HA 0.567 4.887 4.320 0.000 0.000 0.243 36 K C -0.688 175.956 176.600 0.072 0.000 1.058 36 K CA -0.888 55.430 56.287 0.053 0.000 0.871 36 K CB 0.742 33.277 32.500 0.058 0.000 1.337 36 K HN -0.124 nan 8.250 nan 0.000 0.469 37 K N 0.936 121.398 120.400 0.103 0.000 3.157 37 K HA 0.221 4.541 4.320 0.000 0.000 0.173 37 K C -0.737 176.042 176.600 0.299 0.000 1.127 37 K CA -0.604 55.777 56.287 0.157 0.000 0.849 37 K CB 0.316 32.864 32.500 0.080 0.000 1.038 37 K HN 0.709 nan 8.250 nan 0.000 0.603 38 R N 0.366 121.018 120.500 0.254 0.000 2.603 38 R HA 0.570 4.910 4.340 0.000 0.000 0.231 38 R C -0.731 175.660 176.300 0.152 0.000 1.263 38 R CA -0.812 55.433 56.100 0.242 0.000 1.102 38 R CB 0.169 30.535 30.300 0.109 0.000 1.527 38 R HN 0.095 nan 8.270 nan 0.000 0.554 39 L N 0.501 121.658 121.223 -0.111 0.000 2.343 39 L HA 0.366 4.706 4.340 0.000 0.000 0.275 39 L C 0.225 177.032 176.870 -0.104 0.000 1.056 39 L CA -0.153 54.528 54.840 -0.264 0.000 0.804 39 L CB 1.377 43.137 42.059 -0.500 0.000 1.203 39 L HN 0.607 nan 8.230 nan 0.000 0.440 40 Q N 1.665 121.428 119.800 -0.062 0.000 2.348 40 Q HA 0.827 5.167 4.340 0.000 0.000 0.271 40 Q C -1.420 174.583 176.000 0.005 0.000 1.067 40 Q CA -0.960 54.843 55.803 -0.000 0.000 0.839 40 Q CB 2.129 30.904 28.738 0.060 0.000 1.354 40 Q HN 0.743 nan 8.270 nan 0.000 0.447 41 A N 3.029 125.860 122.820 0.019 0.000 2.304 41 A HA 0.658 4.978 4.320 0.000 0.000 0.323 41 A C -1.704 175.942 177.584 0.103 0.000 1.195 41 A CA -0.435 51.620 52.037 0.030 0.000 0.826 41 A CB 0.544 19.533 19.000 -0.018 0.000 1.184 41 A HN 0.644 nan 8.150 nan 0.000 0.496 42 F N 1.681 121.639 119.950 0.014 0.000 2.529 42 F HA 0.610 5.137 4.527 0.000 0.000 0.320 42 F C -0.202 175.623 175.800 0.042 0.000 1.118 42 F CA -0.483 57.560 58.000 0.071 0.000 0.915 42 F CB 1.737 40.863 39.000 0.210 0.000 1.161 42 F HN 0.672 nan 8.300 nan 0.000 0.445 43 E N 4.810 125.029 120.200 0.032 0.000 2.274 43 E HA 0.659 5.009 4.350 0.000 0.000 0.269 43 E C -1.235 175.391 176.600 0.044 0.000 0.891 43 E CA -0.653 55.798 56.400 0.084 0.000 0.784 43 E CB 1.666 31.356 29.700 -0.016 0.000 1.225 43 E HN 0.921 nan 8.360 nan 0.000 0.412 44 G N 1.502 110.393 108.800 0.150 0.000 2.634 44 G HA2 0.377 4.337 3.960 0.000 0.000 0.309 44 G HA3 0.377 4.337 3.960 0.000 0.000 0.309 44 G C -1.287 173.665 174.900 0.087 0.000 1.299 44 G CA -0.495 44.677 45.100 0.121 0.000 0.798 44 G HN 0.359 nan 8.290 nan 0.000 0.490 45 V N 0.595 120.552 119.914 0.070 0.000 2.465 45 V HA 0.363 4.483 4.120 0.000 0.000 0.279 45 V C 0.526 176.647 176.094 0.046 0.000 1.045 45 V CA -0.546 61.772 62.300 0.030 0.000 0.938 45 V CB 1.432 33.257 31.823 0.003 0.000 0.986 45 V HN 0.499 nan 8.190 nan 0.000 0.467 46 V N 6.951 126.871 119.914 0.010 0.000 2.450 46 V HA 0.064 4.184 4.120 0.000 0.000 0.281 46 V C 1.043 177.147 176.094 0.017 0.000 1.019 46 V CA 0.664 62.981 62.300 0.029 0.000 1.062 46 V CB 0.581 32.385 31.823 -0.032 0.000 0.979 46 V HN 0.867 nan 8.190 nan 0.000 0.477 47 I N 2.648 123.236 120.570 0.030 0.000 4.082 47 I HA 0.766 4.937 4.170 0.000 0.000 0.337 47 I C 0.544 176.604 176.117 -0.094 0.000 1.352 47 I CA 0.084 61.358 61.300 -0.045 0.000 1.097 47 I CB 0.434 38.417 38.000 -0.029 0.000 1.048 47 I HN 0.510 nan 8.210 nan 0.000 0.393 48 A N 1.144 123.972 122.820 0.012 0.000 2.608 48 A HA 0.832 5.152 4.320 0.000 0.000 0.292 48 A C -1.490 176.173 177.584 0.131 0.000 1.066 48 A CA -0.428 51.618 52.037 0.014 0.000 0.676 48 A CB 1.418 20.454 19.000 0.061 0.000 1.277 48 A HN 0.196 nan 8.150 nan 0.000 0.413 49 I N 1.626 122.272 120.570 0.125 0.000 2.571 49 I HA 0.280 4.450 4.170 0.000 0.000 0.289 49 I C 1.011 177.220 176.117 0.154 0.000 1.115 49 I CA -1.041 60.372 61.300 0.190 0.000 1.045 49 I CB 2.428 40.536 38.000 0.180 0.000 1.238 49 I HN 1.006 nan 8.210 nan 0.000 0.424 50 R N 4.638 125.247 120.500 0.183 0.000 2.513 50 R HA -0.063 4.278 4.340 0.000 0.000 0.184 50 R C -0.192 176.179 176.300 0.119 0.000 0.867 50 R CA 0.820 57.009 56.100 0.148 0.000 0.885 50 R CB -0.557 29.847 30.300 0.174 0.000 0.651 50 R HN 0.660 nan 8.270 nan 0.000 0.489 51 N N 0.140 118.911 118.700 0.118 0.000 2.937 51 N HA -0.088 4.652 4.740 0.000 0.000 0.266 51 N C -1.355 174.211 175.510 0.092 0.000 1.141 51 N CA 0.565 53.668 53.050 0.088 0.000 0.662 51 N CB -0.360 38.165 38.487 0.063 0.000 1.001 51 N HN 0.548 nan 8.380 nan 0.000 0.569 52 R N 0.187 120.753 120.500 0.111 0.000 2.584 52 R HA 0.335 4.675 4.340 0.000 0.000 0.218 52 R C 1.187 177.544 176.300 0.095 0.000 1.396 52 R CA 0.107 56.277 56.100 0.118 0.000 1.436 52 R CB 0.026 30.427 30.300 0.168 0.000 1.468 52 R HN 0.581 nan 8.270 nan 0.000 0.776 53 G N 1.556 110.396 108.800 0.065 0.000 2.684 53 G HA2 -0.428 3.532 3.960 0.000 0.000 0.332 53 G HA3 -0.428 3.532 3.960 0.000 0.000 0.332 53 G C 0.975 175.871 174.900 -0.007 0.000 1.306 53 G CA 0.797 45.903 45.100 0.009 0.000 1.002 53 G HN 0.389 nan 8.290 nan 0.000 0.545 54 L N 0.766 121.835 121.223 -0.256 0.000 2.261 54 L HA 0.019 4.359 4.340 0.000 0.000 0.216 54 L C 2.357 179.140 176.870 -0.145 0.000 1.114 54 L CA 2.695 57.320 54.840 -0.359 0.000 0.777 54 L CB -0.477 41.256 42.059 -0.544 0.000 0.910 54 L HN 0.622 nan 8.230 nan 0.000 0.440 55 H N -1.746 117.400 119.070 0.127 0.000 2.551 55 H HA 0.330 4.886 4.556 0.000 0.000 0.271 55 H C 0.853 176.258 175.328 0.129 0.000 0.984 55 H CA 0.078 56.194 56.048 0.112 0.000 1.164 55 H CB -0.219 29.583 29.762 0.066 0.000 1.437 55 H HN 0.236 nan 8.280 nan 0.000 0.550 56 S N 1.120 116.963 115.700 0.239 0.000 2.558 56 S HA 0.328 4.798 4.470 0.000 0.000 0.291 56 S C 0.583 175.287 174.600 0.173 0.000 1.306 56 S CA 0.205 58.522 58.200 0.195 0.000 1.056 56 S CB 0.652 63.957 63.200 0.174 0.000 0.836 56 S HN 0.543 nan 8.310 nan 0.000 0.504 57 A N 2.281 125.204 122.820 0.172 0.000 2.540 57 A HA 0.675 4.995 4.320 0.000 0.000 0.297 57 A C -0.683 177.021 177.584 0.199 0.000 1.056 57 A CA -1.008 51.096 52.037 0.112 0.000 0.700 57 A CB 0.781 19.797 19.000 0.028 0.000 1.280 57 A HN 0.708 nan 8.150 nan 0.000 0.398 58 F N -0.071 119.993 119.950 0.190 0.000 2.509 58 F HA 0.906 5.433 4.527 0.000 0.000 0.334 58 F C 0.149 176.028 175.800 0.131 0.000 1.060 58 F CA -0.772 57.332 58.000 0.173 0.000 0.997 58 F CB 1.502 40.624 39.000 0.204 0.000 1.271 58 F HN 0.313 nan 8.300 nan 0.000 0.488 59 T N 1.643 116.358 114.554 0.268 0.000 2.809 59 T HA 0.563 4.913 4.350 0.000 0.000 0.284 59 T C -0.955 173.847 174.700 0.170 0.000 0.992 59 T CA -0.622 61.547 62.100 0.114 0.000 0.957 59 T CB 1.407 70.333 68.868 0.098 0.000 0.942 59 T HN 0.548 nan 8.240 nan 0.000 0.439 60 V N 4.173 124.164 119.914 0.130 0.000 2.378 60 V HA 0.489 4.609 4.120 0.000 0.000 0.288 60 V C 0.372 176.594 176.094 0.213 0.000 1.016 60 V CA -1.001 61.428 62.300 0.216 0.000 0.840 60 V CB 1.287 33.340 31.823 0.382 0.000 0.994 60 V HN 0.673 nan 8.190 nan 0.000 0.431 61 R N 3.044 123.649 120.500 0.177 0.000 2.459 61 R HA 0.444 4.784 4.340 0.000 0.000 0.281 61 R C 0.491 176.895 176.300 0.173 0.000 1.050 61 R CA -0.161 56.029 56.100 0.148 0.000 1.055 61 R CB 1.457 31.800 30.300 0.072 0.000 1.045 61 R HN 0.774 nan 8.270 nan 0.000 0.495 62 K N 1.900 122.381 120.400 0.135 0.000 2.567 62 K HA 0.211 4.531 4.320 0.000 0.000 0.199 62 K C -0.039 176.551 176.600 -0.017 0.000 1.412 62 K CA -0.003 56.308 56.287 0.041 0.000 1.020 62 K CB 0.502 32.965 32.500 -0.061 0.000 1.487 62 K HN 0.632 nan 8.250 nan 0.000 0.531 63 I N 2.851 123.422 120.570 0.002 0.000 7.316 63 I HA -0.251 3.919 4.170 0.000 0.000 0.126 63 I C -0.538 175.555 176.117 -0.040 0.000 1.806 63 I CA 0.274 61.566 61.300 -0.014 0.000 2.125 63 I CB -1.281 36.712 38.000 -0.011 0.000 3.572 63 I HN 0.184 nan 8.210 nan 0.000 0.196 64 S N 5.649 121.320 115.700 -0.048 0.000 2.513 64 S HA 0.344 4.814 4.470 0.000 0.000 0.276 64 S C 0.787 175.362 174.600 -0.041 0.000 1.254 64 S CA -0.438 57.721 58.200 -0.068 0.000 1.053 64 S CB 0.793 63.939 63.200 -0.090 0.000 0.958 64 S HN 0.632 nan 8.310 nan 0.000 0.491 65 N N 3.635 122.309 118.700 -0.042 0.000 1.545 65 N HA -0.185 4.555 4.740 0.000 0.000 0.377 65 N C 0.942 176.440 175.510 -0.019 0.000 1.173 65 N CA 1.219 54.252 53.050 -0.029 0.000 0.786 65 N CB -1.395 37.076 38.487 -0.027 0.000 0.999 65 N HN 1.337 nan 8.380 nan 0.000 0.543 66 G N 1.347 110.138 108.800 -0.015 0.000 3.355 66 G HA2 -0.267 3.693 3.960 0.000 0.000 0.247 66 G HA3 -0.267 3.693 3.960 0.000 0.000 0.247 66 G C -0.398 174.497 174.900 -0.008 0.000 1.818 66 G CA 0.641 45.735 45.100 -0.010 0.000 1.309 66 G HN 0.898 nan 8.290 nan 0.000 0.546 67 E N -0.280 119.916 120.200 -0.006 0.000 2.437 67 E HA 0.625 4.975 4.350 0.000 0.000 0.253 67 E C 0.647 177.247 176.600 0.000 0.000 0.905 67 E CA 0.401 56.800 56.400 -0.003 0.000 0.871 67 E CB 0.647 30.348 29.700 0.001 0.000 1.649 67 E HN 1.085 nan 8.360 nan 0.000 0.422 68 G N -0.515 108.290 108.800 0.008 0.000 2.539 68 G HA2 0.476 4.436 3.960 0.000 0.000 0.258 68 G HA3 0.476 4.436 3.960 0.000 0.000 0.258 68 G C -0.883 174.037 174.900 0.033 0.000 1.202 68 G CA 0.187 45.298 45.100 0.019 0.000 0.851 68 G HN 0.530 nan 8.290 nan 0.000 0.556 69 V N 0.216 120.169 119.914 0.066 0.000 2.711 69 V HA 0.632 4.752 4.120 0.000 0.000 0.304 69 V C -0.881 175.308 176.094 0.158 0.000 1.097 69 V CA -0.898 61.463 62.300 0.101 0.000 0.906 69 V CB 1.832 33.734 31.823 0.131 0.000 1.015 69 V HN 0.826 nan 8.190 nan 0.000 0.427 70 E N 4.615 124.862 120.200 0.078 0.000 2.179 70 E HA 0.621 4.971 4.350 0.000 0.000 0.275 70 E C -0.758 175.777 176.600 -0.109 0.000 0.945 70 E CA -0.782 55.637 56.400 0.033 0.000 0.792 70 E CB 2.337 32.042 29.700 0.010 0.000 1.125 70 E HN 0.715 nan 8.360 nan 0.000 0.397 71 R N 1.722 122.036 120.500 -0.310 0.000 2.599 71 R HA 0.410 4.750 4.340 0.000 0.000 0.295 71 R C -1.253 174.603 176.300 -0.740 0.000 0.963 71 R CA -0.696 54.995 56.100 -0.680 0.000 0.883 71 R CB 1.362 30.886 30.300 -1.293 0.000 1.171 71 R HN 0.377 nan 8.270 nan 0.000 0.450 72 V N 1.971 121.481 119.914 -0.673 0.000 2.284 72 V HA 0.508 4.628 4.120 0.000 0.000 0.274 72 V C -0.628 175.101 176.094 -0.609 0.000 1.023 72 V CA -0.877 61.112 62.300 -0.518 0.000 0.808 72 V CB 0.073 31.751 31.823 -0.243 0.000 1.035 72 V HN 0.509 nan 8.190 nan 0.000 0.445 73 F N 2.514 122.143 119.950 -0.535 0.000 2.459 73 F HA 0.470 4.998 4.527 0.000 0.000 0.346 73 F C 1.096 176.645 175.800 -0.418 0.000 1.128 73 F CA -0.277 57.403 58.000 -0.534 0.000 1.268 73 F CB 0.706 39.234 39.000 -0.786 0.000 1.161 73 F HN 0.408 nan 8.300 nan 0.000 0.583 74 Q N 1.773 121.550 119.800 -0.039 0.000 2.456 74 Q HA 0.075 4.415 4.340 0.000 0.000 0.234 74 Q C 1.335 177.361 176.000 0.042 0.000 1.061 74 Q CA 0.024 55.836 55.803 0.014 0.000 0.896 74 Q CB 1.144 29.914 28.738 0.053 0.000 1.233 74 Q HN 0.945 nan 8.270 nan 0.000 0.506 75 T N -0.083 114.489 114.554 0.031 0.000 2.778 75 T HA -0.198 4.152 4.350 0.000 0.000 0.269 75 T C 0.992 175.657 174.700 -0.058 0.000 1.050 75 T CA 1.389 63.518 62.100 0.048 0.000 1.137 75 T CB -0.012 68.960 68.868 0.172 0.000 0.860 75 T HN 0.557 nan 8.240 nan 0.000 0.468 76 H N 0.978 120.117 119.070 0.115 0.000 2.547 76 H HA 0.331 4.887 4.556 0.000 0.000 0.266 76 H C 1.254 176.628 175.328 0.078 0.000 0.988 76 H CA 0.496 56.593 56.048 0.082 0.000 1.147 76 H CB -0.204 29.584 29.762 0.042 0.000 1.365 76 H HN 0.471 nan 8.280 nan 0.000 0.589 77 S N 2.010 117.807 115.700 0.162 0.000 2.549 77 S HA 0.043 4.513 4.470 0.000 0.000 0.279 77 S C -1.406 173.277 174.600 0.138 0.000 1.321 77 S CA -1.263 57.017 58.200 0.134 0.000 1.054 77 S CB 1.467 64.733 63.200 0.111 0.000 0.899 77 S HN -0.049 nan 8.310 nan 0.000 0.497 78 P HA -0.148 nan 4.420 nan 0.000 0.217 78 P C 1.429 178.853 177.300 0.208 0.000 1.148 78 P CA 1.203 64.384 63.100 0.135 0.000 0.834 78 P CB -0.196 31.550 31.700 0.078 0.000 0.783 79 V N -3.042 116.987 119.914 0.191 0.000 3.305 79 V HA -0.065 4.055 4.120 0.000 0.000 0.269 79 V C 1.702 177.944 176.094 0.247 0.000 1.157 79 V CA 1.192 63.645 62.300 0.255 0.000 1.157 79 V CB -0.979 30.951 31.823 0.179 0.000 0.772 79 V HN -0.079 nan 8.190 nan 0.000 0.498 80 V N 0.753 120.776 119.914 0.183 0.000 2.283 80 V HA -0.028 4.092 4.120 0.000 0.000 0.239 80 V C 1.962 178.088 176.094 0.054 0.000 1.035 80 V CA 2.423 64.776 62.300 0.089 0.000 1.018 80 V CB -0.265 31.593 31.823 0.059 0.000 0.658 80 V HN 0.921 nan 8.190 nan 0.000 0.459 81 D N -0.852 119.624 120.400 0.127 0.000 3.884 81 D HA -0.223 4.417 4.640 0.000 0.000 0.205 81 D C 0.626 176.937 176.300 0.019 0.000 1.191 81 D CA 1.654 55.717 54.000 0.105 0.000 2.350 81 D CB -1.290 39.481 40.800 -0.049 0.000 1.204 81 D HN 0.534 nan 8.370 nan 0.000 0.432 82 S N -0.281 115.385 115.700 -0.057 0.000 2.614 82 S HA 0.626 5.096 4.470 0.000 0.000 0.288 82 S C -1.602 172.956 174.600 -0.070 0.000 1.137 82 S CA -0.679 57.485 58.200 -0.059 0.000 0.992 82 S CB 1.095 64.236 63.200 -0.099 0.000 1.026 82 S HN 0.462 nan 8.310 nan 0.000 0.486 83 I N 5.231 125.781 120.570 -0.034 0.000 2.468 83 I HA 0.610 4.780 4.170 0.000 0.000 0.285 83 I C -0.591 175.500 176.117 -0.043 0.000 1.039 83 I CA -0.125 61.138 61.300 -0.062 0.000 1.074 83 I CB 1.404 39.390 38.000 -0.022 0.000 1.228 83 I HN 0.807 nan 8.210 nan 0.000 0.436 84 S N 5.997 121.649 115.700 -0.081 0.000 2.634 84 S HA 0.588 5.058 4.470 0.000 0.000 0.296 84 S C 0.266 174.815 174.600 -0.084 0.000 1.104 84 S CA -0.429 57.738 58.200 -0.055 0.000 0.920 84 S CB 2.266 65.440 63.200 -0.043 0.000 1.111 84 S HN 0.451 nan 8.310 nan 0.000 0.493 85 V N 1.042 120.924 119.914 -0.054 0.000 2.326 85 V HA 0.168 4.288 4.120 0.000 0.000 0.237 85 V C 1.048 177.108 176.094 -0.057 0.000 1.044 85 V CA 1.999 64.261 62.300 -0.063 0.000 1.035 85 V CB -0.905 30.903 31.823 -0.025 0.000 0.675 85 V HN 1.081 nan 8.190 nan 0.000 0.470 86 K N -0.428 119.950 120.400 -0.038 0.000 7.576 86 K HA -0.174 4.146 4.320 0.000 0.000 0.483 86 K C 0.728 177.313 176.600 -0.025 0.000 0.367 86 K CA 1.931 58.199 56.287 -0.032 0.000 1.965 86 K CB -1.115 31.363 32.500 -0.037 0.000 0.620 86 K HN 0.608 nan 8.250 nan 0.000 0.853 87 R N 1.171 121.656 120.500 -0.026 0.000 2.725 87 R HA 0.533 4.873 4.340 0.000 0.000 0.277 87 R C -1.122 175.169 176.300 -0.016 0.000 0.987 87 R CA -0.616 55.473 56.100 -0.018 0.000 0.901 87 R CB 1.859 32.149 30.300 -0.016 0.000 1.207 87 R HN 0.211 nan 8.270 nan 0.000 0.463 88 R N 2.094 122.588 120.500 -0.010 0.000 2.312 88 R HA 0.329 4.669 4.340 0.000 0.000 0.310 88 R C -0.747 175.553 176.300 -0.000 0.000 1.064 88 R CA -0.361 55.736 56.100 -0.005 0.000 0.983 88 R CB 1.449 31.748 30.300 -0.003 0.000 1.139 88 R HN 0.832 nan 8.270 nan 0.000 0.536 89 G N 1.345 110.145 108.800 0.001 0.000 2.448 89 G HA2 0.507 4.467 3.960 0.000 0.000 0.285 89 G HA3 0.507 4.467 3.960 0.000 0.000 0.285 89 G C -0.822 174.086 174.900 0.013 0.000 1.176 89 G CA -0.435 44.669 45.100 0.006 0.000 0.852 89 G HN 0.583 nan 8.290 nan 0.000 0.530 90 A N 0.849 123.681 122.820 0.019 0.000 2.271 90 A HA 0.627 4.947 4.320 0.000 0.000 0.317 90 A C 0.665 178.271 177.584 0.037 0.000 1.245 90 A CA -0.130 51.921 52.037 0.023 0.000 0.857 90 A CB 1.310 20.321 19.000 0.018 0.000 1.175 90 A HN 1.605 nan 8.150 nan 0.000 0.512 91 V N 0.278 120.216 119.914 0.040 0.000 3.188 91 V HA 0.221 4.342 4.120 0.000 0.000 0.258 91 V C 0.570 176.695 176.094 0.052 0.000 1.702 91 V CA 0.272 62.611 62.300 0.065 0.000 1.020 91 V CB -1.112 30.764 31.823 0.087 0.000 0.884 91 V HN 1.378 nan 8.190 nan 0.000 0.399 92 R N 1.810 122.329 120.500 0.031 0.000 2.837 92 R HA -0.233 4.107 4.340 0.000 0.000 0.264 92 R C -0.510 175.802 176.300 0.021 0.000 0.906 92 R CA 1.500 57.611 56.100 0.018 0.000 0.711 92 R CB -1.819 28.485 30.300 0.007 0.000 1.701 92 R HN 0.802 nan 8.270 nan 0.000 0.514 93 K N 0.552 120.969 120.400 0.028 0.000 2.848 93 K HA 0.326 4.646 4.320 0.000 0.000 0.308 93 K C -0.161 176.453 176.600 0.023 0.000 1.197 93 K CA 0.292 56.600 56.287 0.034 0.000 1.000 93 K CB 0.252 32.798 32.500 0.078 0.000 1.360 93 K HN 0.333 nan 8.250 nan 0.000 0.413 94 A N 3.004 125.826 122.820 0.002 0.000 1.903 94 A HA 0.203 4.523 4.320 0.000 0.000 0.213 94 A C 0.028 177.566 177.584 -0.076 0.000 1.185 94 A CA 1.047 53.074 52.037 -0.016 0.000 0.628 94 A CB -0.047 18.951 19.000 -0.003 0.000 0.830 94 A HN 0.391 nan 8.150 nan 0.000 0.446 95 K N 0.270 120.583 120.400 -0.143 0.000 2.367 95 K HA 0.499 4.819 4.320 0.000 0.000 0.263 95 K C -0.766 175.593 176.600 -0.402 0.000 1.000 95 K CA -0.241 55.787 56.287 -0.432 0.000 0.891 95 K CB 1.360 33.457 32.500 -0.672 0.000 1.117 95 K HN 0.050 nan 8.250 nan 0.000 0.443 96 L N 4.286 125.285 121.223 -0.374 0.000 2.862 96 L HA 0.146 4.486 4.340 0.000 0.000 0.240 96 L C 0.338 177.015 176.870 -0.323 0.000 1.283 96 L CA 0.589 55.264 54.840 -0.274 0.000 1.117 96 L CB -1.320 40.584 42.059 -0.259 0.000 1.444 96 L HN 0.753 nan 8.230 nan 0.000 0.456 97 Y N -1.461 118.832 120.300 -0.012 0.000 2.315 97 Y HA -0.343 4.207 4.550 0.000 0.000 0.288 97 Y C 2.191 178.074 175.900 -0.030 0.000 1.154 97 Y CA 1.012 59.103 58.100 -0.014 0.000 1.229 97 Y CB -0.621 37.868 38.460 0.048 0.000 0.980 97 Y HN 0.457 nan 8.280 nan 0.000 0.540 98 Y N -2.336 118.049 120.300 0.142 0.000 2.483 98 Y HA -0.148 4.402 4.550 0.000 0.000 0.291 98 Y C 1.752 177.695 175.900 0.072 0.000 1.143 98 Y CA 0.168 58.323 58.100 0.092 0.000 1.289 98 Y CB -1.018 37.477 38.460 0.058 0.000 0.983 98 Y HN 0.024 nan 8.280 nan 0.000 0.556 99 L N 1.060 122.017 121.223 -0.444 0.000 2.265 99 L HA -0.109 4.231 4.340 0.000 0.000 0.215 99 L C 2.282 179.109 176.870 -0.071 0.000 1.117 99 L CA 1.115 55.782 54.840 -0.289 0.000 0.782 99 L CB -0.978 40.884 42.059 -0.328 0.000 0.914 99 L HN 0.272 nan 8.230 nan 0.000 0.441 100 R N -0.242 120.250 120.500 -0.012 0.000 2.241 100 R HA -0.107 4.234 4.340 0.000 0.000 0.224 100 R C 0.608 176.923 176.300 0.026 0.000 1.101 100 R CA 0.752 56.864 56.100 0.019 0.000 0.995 100 R CB -0.090 30.232 30.300 0.037 0.000 0.870 100 R HN 0.473 nan 8.270 nan 0.000 0.463 101 E N -0.182 120.044 120.200 0.043 0.000 2.511 101 E HA 0.137 4.487 4.350 0.000 0.000 0.214 101 E C 0.650 177.277 176.600 0.046 0.000 1.062 101 E CA -0.146 56.282 56.400 0.047 0.000 1.213 101 E CB 0.630 30.369 29.700 0.066 0.000 1.214 101 E HN 0.162 nan 8.360 nan 0.000 0.441 102 R N -0.291 120.228 120.500 0.031 0.000 2.437 102 R HA 0.082 4.422 4.340 0.000 0.000 0.184 102 R C 0.154 176.467 176.300 0.021 0.000 0.850 102 R CA 0.441 56.561 56.100 0.033 0.000 1.073 102 R CB 0.378 30.703 30.300 0.041 0.000 1.336 102 R HN 0.134 nan 8.270 nan 0.000 0.640 103 T N 1.283 115.844 114.554 0.012 0.000 1.586 103 T HA -0.157 4.193 4.350 0.000 0.000 0.639 103 T C 0.287 174.992 174.700 0.008 0.000 0.947 103 T CA 0.926 63.031 62.100 0.008 0.000 3.397 103 T CB -1.254 67.619 68.868 0.008 0.000 1.950 103 T HN 0.830 nan 8.240 nan 0.000 0.385 104 G N 4.563 113.366 108.800 0.005 0.000 2.992 104 G HA2 -0.040 3.920 3.960 0.000 0.000 0.340 104 G HA3 -0.040 3.920 3.960 0.000 0.000 0.340 104 G C 0.570 175.476 174.900 0.011 0.000 1.539 104 G CA 0.384 45.487 45.100 0.005 0.000 0.997 104 G HN 1.498 nan 8.290 nan 0.000 0.561 105 K N -1.616 118.790 120.400 0.010 0.000 10.611 105 K HA -0.404 3.916 4.320 0.000 0.000 0.501 105 K C 2.546 179.159 176.600 0.022 0.000 0.444 105 K CA 3.829 60.124 56.287 0.014 0.000 1.786 105 K CB -2.094 30.414 32.500 0.013 0.000 0.803 105 K HN 2.012 nan 8.250 nan 0.000 1.210 106 A N 1.179 124.015 122.820 0.027 0.000 2.178 106 A HA 0.140 4.460 4.320 0.000 0.000 0.218 106 A C 2.195 179.809 177.584 0.051 0.000 1.157 106 A CA 2.567 54.629 52.037 0.041 0.000 0.689 106 A CB -0.453 18.573 19.000 0.044 0.000 0.787 106 A HN 0.657 nan 8.150 nan 0.000 0.465 107 A N -0.836 122.003 122.820 0.032 0.000 2.220 107 A HA 0.310 4.630 4.320 0.000 0.000 0.211 107 A C 1.235 178.827 177.584 0.014 0.000 1.176 107 A CA -0.204 51.845 52.037 0.020 0.000 0.834 107 A CB 0.015 19.017 19.000 0.004 0.000 0.868 107 A HN 0.468 nan 8.150 nan 0.000 0.488 108 R N -0.122 120.390 120.500 0.020 0.000 2.774 108 R HA 0.497 4.837 4.340 0.000 0.000 0.269 108 R C 0.049 176.366 176.300 0.029 0.000 1.068 108 R CA 0.615 56.724 56.100 0.016 0.000 1.180 108 R CB 0.313 30.622 30.300 0.015 0.000 1.077 108 R HN 0.590 nan 8.270 nan 0.000 0.513 109 I N -2.633 117.951 120.570 0.023 0.000 2.802 109 I HA 0.475 4.645 4.170 0.000 0.000 0.298 109 I C -0.628 175.504 176.117 0.024 0.000 1.176 109 I CA -1.397 59.924 61.300 0.035 0.000 1.025 109 I CB 2.147 40.168 38.000 0.035 0.000 1.243 109 I HN 0.211 nan 8.210 nan 0.000 0.424 110 K N 2.864 123.281 120.400 0.027 0.000 2.229 110 K HA 0.172 4.492 4.320 0.000 0.000 0.250 110 K C -0.385 176.223 176.600 0.013 0.000 1.016 110 K CA -0.046 56.252 56.287 0.018 0.000 0.866 110 K CB 0.252 32.763 32.500 0.019 0.000 1.028 110 K HN 0.626 nan 8.250 nan 0.000 0.514 111 E N 0.145 120.350 120.200 0.009 0.000 2.221 111 E HA 0.320 4.670 4.350 0.000 0.000 0.268 111 E C 0.573 177.176 176.600 0.006 0.000 0.933 111 E CA -0.523 55.880 56.400 0.005 0.000 0.809 111 E CB 1.104 30.805 29.700 0.002 0.000 1.190 111 E HN 0.287 nan 8.360 nan 0.000 0.406 112 R N 0.977 121.479 120.500 0.004 0.000 2.275 112 R HA 0.150 4.490 4.340 0.000 0.000 0.199 112 R C 0.106 176.408 176.300 0.003 0.000 0.989 112 R CA 0.178 56.280 56.100 0.005 0.000 1.016 112 R CB -0.710 29.593 30.300 0.005 0.000 0.918 112 R HN 0.641 nan 8.270 nan 0.000 0.473 113 L N 1.390 122.614 121.223 0.001 0.000 3.995 113 L HA -0.277 4.063 4.340 0.000 0.000 0.513 113 L C -1.171 175.699 176.870 0.000 0.000 1.147 113 L CA 0.302 55.142 54.840 0.000 0.000 0.703 113 L CB -1.737 40.322 42.059 0.001 0.000 1.306 113 L HN 0.300 nan 8.230 nan 0.000 0.779 114 N N 0.000 118.700 118.700 -0.001 0.000 1.763 114 N HA 0.000 4.740 4.740 0.000 0.000 0.220 114 N CA 0.000 53.049 53.050 -0.001 0.000 0.885 114 N CB 0.000 38.486 38.487 -0.001 0.000 1.341 114 N HN 0.000 nan 8.380 nan 0.000 0.667