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 3mtu_1_F DATA FIRST_RESID 5 DATA SEQUENCE PEEHEDILNK LLDPXXXQSE RTEALQQLRV NYGSFVSEYN DXXXXXXXXX DATA SEQUENCE XXXXXXXXXX XXXXXXXXXX XXXXXXXXXX XXXXXXXXXX XXXXXXXXXX DATA SEQUENCE XXXXXXXXXX XXXXXXXXXX XXXXXXXXXX XXXXXXXXXX XXXXXXXXXX DATA SEQUENCE XXXXXXXXXX XXXXXXXXXX XXXXXXXXXX XXXXXXXXXX XXXXXXXXXX DATA SEQUENCE XXXXXXXXXX XXXXXXXXXX XXXXXXXXXX XXXXXXXXXX XXXXXXXXXX DATA SEQUENCE XLEEKVAHAK EENLNXHQXL DQTLLELNN 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 5 P HA 0.000 nan 4.420 nan 0.000 0.216 5 P C 0.000 177.366 177.300 0.110 0.000 1.155 5 P CA 0.000 63.161 63.100 0.101 0.000 0.800 5 P CB 0.000 31.740 31.700 0.067 0.000 0.726 6 E N 1.024 121.272 120.200 0.081 0.000 2.152 6 E HA -0.105 4.245 4.350 0.000 0.000 0.192 6 E C 1.452 178.096 176.600 0.073 0.000 0.983 6 E CA 1.383 57.823 56.400 0.066 0.000 0.818 6 E CB -0.025 29.703 29.700 0.045 0.000 0.758 6 E HN 0.602 nan 8.360 nan 0.000 0.467 7 E N 0.537 120.791 120.200 0.090 0.000 2.051 7 E HA -0.213 4.137 4.350 0.000 0.000 0.192 7 E C 2.157 178.824 176.600 0.112 0.000 0.991 7 E CA 1.075 57.529 56.400 0.091 0.000 0.799 7 E CB -0.287 29.473 29.700 0.100 0.000 0.748 7 E HN 0.316 nan 8.360 nan 0.000 0.449 8 H N 0.888 119.991 119.070 0.055 0.000 2.260 8 H HA -0.096 4.460 4.556 0.000 0.000 0.304 8 H C 2.206 177.555 175.328 0.036 0.000 1.059 8 H CA 1.960 58.041 56.048 0.056 0.000 1.305 8 H CB 0.178 29.984 29.762 0.073 0.000 1.388 8 H HN 0.105 nan 8.280 nan 0.000 0.496 9 E N 0.771 121.043 120.200 0.119 0.000 2.114 9 E HA -0.185 4.165 4.350 0.000 0.000 0.199 9 E C 1.696 178.284 176.600 -0.020 0.000 1.008 9 E CA 2.025 58.451 56.400 0.043 0.000 0.810 9 E CB -0.274 29.474 29.700 0.080 0.000 0.739 9 E HN 0.491 nan 8.360 nan 0.000 0.456 10 D N -0.413 119.984 120.400 -0.005 0.000 2.123 10 D HA -0.152 4.488 4.640 0.000 0.000 0.196 10 D C 1.879 178.156 176.300 -0.039 0.000 0.992 10 D CA 1.354 55.346 54.000 -0.013 0.000 0.833 10 D CB -0.162 40.640 40.800 0.003 0.000 0.954 10 D HN 0.331 nan 8.370 nan 0.000 0.455 11 I N 0.170 120.698 120.570 -0.070 0.000 2.315 11 I HA -0.177 3.994 4.170 0.000 0.000 0.248 11 I C 2.134 178.181 176.117 -0.115 0.000 1.117 11 I CA 0.586 61.831 61.300 -0.091 0.000 1.404 11 I CB -0.081 37.853 38.000 -0.109 0.000 1.071 11 I HN 0.020 nan 8.210 nan 0.000 0.419 12 L N 0.261 121.385 121.223 -0.164 0.000 2.191 12 L HA -0.198 4.143 4.340 0.000 0.000 0.212 12 L C 1.877 178.709 176.870 -0.064 0.000 1.103 12 L CA 1.567 56.330 54.840 -0.129 0.000 0.769 12 L CB -0.742 41.237 42.059 -0.134 0.000 0.908 12 L HN 0.355 nan 8.230 nan 0.000 0.438 13 N N -0.245 118.426 118.700 -0.048 0.000 2.250 13 N HA -0.109 4.631 4.740 0.000 0.000 0.181 13 N C 1.736 177.231 175.510 -0.025 0.000 1.017 13 N CA 0.568 53.602 53.050 -0.027 0.000 0.866 13 N CB 0.156 38.633 38.487 -0.017 0.000 0.985 13 N HN 0.198 nan 8.380 nan 0.000 0.429 14 K N 0.561 120.943 120.400 -0.030 0.000 2.147 14 K HA -0.055 4.266 4.320 0.000 0.000 0.205 14 K C 1.237 177.823 176.600 -0.025 0.000 1.049 14 K CA 0.859 57.131 56.287 -0.024 0.000 0.936 14 K CB -0.063 32.422 32.500 -0.025 0.000 0.722 14 K HN 0.233 nan 8.250 nan 0.000 0.446 15 L N 0.879 122.082 121.223 -0.033 0.000 2.591 15 L HA -0.022 4.318 4.340 0.000 0.000 0.228 15 L C 1.902 178.757 176.870 -0.025 0.000 1.133 15 L CA -0.223 54.598 54.840 -0.030 0.000 0.880 15 L CB -0.091 41.944 42.059 -0.040 0.000 1.033 15 L HN 0.084 nan 8.230 nan 0.000 0.450 16 L N -0.757 120.453 121.223 -0.022 0.000 2.093 16 L HA 0.043 4.384 4.340 0.000 0.000 0.208 16 L C 0.246 177.108 176.870 -0.014 0.000 1.085 16 L CA 1.725 56.555 54.840 -0.017 0.000 0.755 16 L CB 0.025 42.076 42.059 -0.014 0.000 0.904 16 L HN 0.171 nan 8.230 nan 0.000 0.435 17 D N -0.803 119.590 120.400 -0.013 0.000 2.857 17 D HA 0.419 5.059 4.640 0.000 0.000 0.227 17 D C -2.184 174.110 176.300 -0.011 0.000 1.192 17 D CA -0.856 53.137 54.000 -0.011 0.000 0.857 17 D CB 1.571 42.366 40.800 -0.009 0.000 1.645 17 D HN 0.037 nan 8.370 nan 0.000 0.482 23 S N -0.065 115.632 115.700 -0.005 0.000 2.453 23 S HA -0.081 4.389 4.470 0.000 0.000 0.231 23 S C 1.393 175.991 174.600 -0.004 0.000 1.005 23 S CA 1.142 59.340 58.200 -0.004 0.000 0.949 23 S CB -0.128 63.070 63.200 -0.003 0.000 0.774 23 S HN 0.467 nan 8.310 nan 0.000 0.510 24 E N 1.608 121.805 120.200 -0.005 0.000 2.208 24 E HA -0.118 4.233 4.350 0.000 0.000 0.193 24 E C 2.373 178.968 176.600 -0.008 0.000 0.988 24 E CA 0.911 57.308 56.400 -0.005 0.000 0.828 24 E CB -0.142 29.554 29.700 -0.005 0.000 0.763 24 E HN 0.770 nan 8.360 nan 0.000 0.478 25 R N 0.611 121.105 120.500 -0.010 0.000 2.115 25 R HA -0.050 4.290 4.340 0.000 0.000 0.230 25 R C 1.747 178.040 176.300 -0.012 0.000 1.111 25 R CA 1.605 57.697 56.100 -0.013 0.000 0.976 25 R CB -0.476 29.815 30.300 -0.014 0.000 0.870 25 R HN -0.065 nan 8.270 nan 0.000 0.445 26 T N 0.940 115.488 114.554 -0.009 0.000 2.821 26 T HA -0.119 4.231 4.350 0.000 0.000 0.267 26 T C 1.552 176.250 174.700 -0.004 0.000 1.046 26 T CA 1.522 63.618 62.100 -0.007 0.000 1.139 26 T CB -0.091 68.774 68.868 -0.005 0.000 0.871 26 T HN 0.448 nan 8.240 nan 0.000 0.454 27 E N 0.696 120.894 120.200 -0.003 0.000 2.150 27 E HA -0.023 4.328 4.350 0.000 0.000 0.193 27 E C 2.302 178.902 176.600 0.001 0.000 0.985 27 E CA 0.776 57.177 56.400 0.001 0.000 0.814 27 E CB -0.104 29.596 29.700 0.001 0.000 0.752 27 E HN 0.485 nan 8.360 nan 0.000 0.466 28 A N 0.495 123.312 122.820 -0.005 0.000 1.930 28 A HA -0.057 4.263 4.320 0.000 0.000 0.215 28 A C 2.068 179.645 177.584 -0.011 0.000 1.176 28 A CA 0.613 52.644 52.037 -0.010 0.000 0.632 28 A CB -0.391 18.597 19.000 -0.020 0.000 0.819 28 A HN 0.237 nan 8.150 nan 0.000 0.445 29 L N -0.865 120.351 121.223 -0.012 0.000 2.141 29 L HA -0.186 4.155 4.340 0.000 0.000 0.209 29 L C 2.766 179.637 176.870 0.002 0.000 1.094 29 L CA 1.486 56.318 54.840 -0.013 0.000 0.763 29 L CB -0.325 41.722 42.059 -0.018 0.000 0.908 29 L HN 0.475 nan 8.230 nan 0.000 0.437 30 Q N 0.271 120.075 119.800 0.007 0.000 2.124 30 Q HA -0.230 4.111 4.340 0.000 0.000 0.202 30 Q C 2.131 178.152 176.000 0.035 0.000 0.977 30 Q CA 1.620 57.434 55.803 0.018 0.000 0.850 30 Q CB -0.080 28.666 28.738 0.015 0.000 0.901 30 Q HN 0.448 nan 8.270 nan 0.000 0.429 31 Q N -0.604 119.216 119.800 0.033 0.000 2.167 31 Q HA -0.081 4.259 4.340 0.000 0.000 0.202 31 Q C 1.983 178.032 176.000 0.083 0.000 0.970 31 Q CA 1.218 57.052 55.803 0.050 0.000 0.855 31 Q CB 0.007 28.767 28.738 0.036 0.000 0.911 31 Q HN 0.421 nan 8.270 nan 0.000 0.438 32 L N -0.261 121.004 121.223 0.069 0.000 2.109 32 L HA -0.122 4.218 4.340 0.000 0.000 0.207 32 L C 2.572 179.525 176.870 0.138 0.000 1.086 32 L CA 0.827 55.734 54.840 0.110 0.000 0.760 32 L CB -0.313 41.777 42.059 0.050 0.000 0.910 32 L HN 0.150 nan 8.230 nan 0.000 0.437 33 R N -0.067 120.483 120.500 0.083 0.000 2.081 33 R HA -0.134 4.206 4.340 0.000 0.000 0.235 33 R C 2.200 178.587 176.300 0.145 0.000 1.131 33 R CA 1.397 57.545 56.100 0.080 0.000 0.960 33 R CB -0.086 30.235 30.300 0.035 0.000 0.856 33 R HN 0.140 nan 8.270 nan 0.000 0.436 34 V N 1.276 121.263 119.914 0.122 0.000 2.453 34 V HA -0.202 3.918 4.120 0.000 0.000 0.247 34 V C 1.993 178.180 176.094 0.156 0.000 1.048 34 V CA 1.918 64.289 62.300 0.118 0.000 1.049 34 V CB -0.723 31.147 31.823 0.080 0.000 0.672 34 V HN 0.449 nan 8.190 nan 0.000 0.457 35 N N -0.057 118.758 118.700 0.192 0.000 2.084 35 N HA -0.256 4.484 4.740 0.000 0.000 0.190 35 N C 1.850 177.582 175.510 0.370 0.000 1.030 35 N CA 1.938 55.141 53.050 0.255 0.000 0.849 35 N CB -0.457 38.211 38.487 0.302 0.000 1.012 35 N HN 0.534 nan 8.380 nan 0.000 0.423 36 Y N 0.481 120.910 120.300 0.215 0.000 2.151 36 Y HA -0.115 4.435 4.550 -0.000 0.000 0.284 36 Y C 2.264 178.267 175.900 0.172 0.000 1.166 36 Y CA 2.110 60.315 58.100 0.175 0.000 1.163 36 Y CB -0.816 37.687 38.460 0.071 0.000 0.974 36 Y HN 0.146 nan 8.280 nan 0.000 0.511 37 G N -0.844 108.139 108.800 0.305 0.000 2.459 37 G HA2 -0.355 3.605 3.960 0.000 0.000 0.217 37 G HA3 -0.355 3.605 3.960 0.000 0.000 0.217 37 G C 1.784 176.743 174.900 0.099 0.000 1.183 37 G CA 1.495 46.703 45.100 0.181 0.000 0.776 37 G HN 0.526 nan 8.290 nan 0.000 0.552 38 S N -0.500 115.254 115.700 0.091 0.000 2.515 38 S HA 0.106 4.576 4.470 0.000 0.000 0.231 38 S C 1.971 176.539 174.600 -0.052 0.000 0.987 38 S CA 0.584 58.791 58.200 0.011 0.000 0.936 38 S CB -0.330 62.860 63.200 -0.017 0.000 0.766 38 S HN 0.209 nan 8.310 nan 0.000 0.528 39 F N 2.292 122.198 119.950 -0.073 0.000 2.149 39 F HA 0.047 4.574 4.527 0.001 0.000 0.294 39 F C 2.642 178.366 175.800 -0.127 0.000 1.095 39 F CA 1.196 59.121 58.000 -0.125 0.000 1.276 39 F CB -0.457 38.405 39.000 -0.230 0.000 1.023 39 F HN 0.196 nan 8.300 nan 0.000 0.480 40 V N -1.819 118.098 119.914 0.004 0.000 2.515 40 V HA -0.187 3.933 4.120 0.000 0.000 0.250 40 V C 2.218 178.358 176.094 0.078 0.000 1.058 40 V CA 1.992 64.286 62.300 -0.009 0.000 1.064 40 V CB -1.336 30.440 31.823 -0.078 0.000 0.675 40 V HN 0.402 nan 8.190 nan 0.000 0.461 41 S N -0.120 115.608 115.700 0.047 0.000 2.387 41 S HA -0.154 4.316 4.470 0.000 0.000 0.226 41 S C 1.947 176.561 174.600 0.024 0.000 1.026 41 S CA 1.365 59.587 58.200 0.036 0.000 0.972 41 S CB -0.586 62.626 63.200 0.020 0.000 0.814 41 S HN 0.734 nan 8.310 nan 0.000 0.477 42 E N -0.378 119.826 120.200 0.007 0.000 2.106 42 E HA -0.112 4.238 4.350 0.000 0.000 0.192 42 E C 1.786 178.407 176.600 0.035 0.000 0.984 42 E CA 1.166 57.555 56.400 -0.018 0.000 0.806 42 E CB -0.275 29.366 29.700 -0.099 0.000 0.750 42 E HN 0.762 nan 8.360 nan 0.000 0.458 43 Y N 1.820 122.104 120.300 -0.027 0.000 2.242 43 Y HA -0.220 4.330 4.550 0.000 0.000 0.291 43 Y C 2.145 178.039 175.900 -0.009 0.000 1.137 43 Y CA 1.770 59.867 58.100 -0.006 0.000 1.181 43 Y CB -0.159 38.307 38.460 0.009 0.000 0.989 43 Y HN 0.009 nan 8.280 nan 0.000 0.527 44 N N 0.336 119.100 118.700 0.107 0.000 2.069 44 N HA -0.160 4.580 4.740 0.000 0.000 0.191 44 N C 0.231 175.716 175.510 -0.042 0.000 1.031 44 N CA 1.438 54.508 53.050 0.033 0.000 0.852 44 N CB -0.423 38.096 38.487 0.054 0.000 1.018 44 N HN 0.243 nan 8.380 nan 0.000 0.423 257 E N 0.443 120.478 120.200 -0.275 0.000 2.153 257 E HA -0.263 4.087 4.350 0.000 0.000 0.194 257 E C 1.393 177.937 176.600 -0.093 0.000 0.988 257 E CA 1.639 57.914 56.400 -0.207 0.000 0.811 257 E CB 0.100 29.697 29.700 -0.172 0.000 0.746 257 E HN 0.681 nan 8.360 nan 0.000 0.466 258 E N 1.222 121.380 120.200 -0.070 0.000 2.299 258 E HA -0.062 4.289 4.350 0.000 0.000 0.193 258 E C 1.653 178.249 176.600 -0.007 0.000 0.998 258 E CA 0.615 56.997 56.400 -0.029 0.000 0.851 258 E CB 0.070 29.751 29.700 -0.031 0.000 0.795 258 E HN 0.010 nan 8.360 nan 0.000 0.492 259 K N 0.615 120.998 120.400 -0.028 0.000 2.057 259 K HA -0.056 4.264 4.320 0.000 0.000 0.206 259 K C 2.072 178.690 176.600 0.030 0.000 1.050 259 K CA 1.333 57.622 56.287 0.004 0.000 0.935 259 K CB -0.101 32.384 32.500 -0.026 0.000 0.715 259 K HN 0.044 nan 8.250 nan 0.000 0.439 260 V N 1.442 121.348 119.914 -0.013 0.000 2.295 260 V HA -0.270 3.850 4.120 0.000 0.000 0.246 260 V C 2.351 178.451 176.094 0.009 0.000 1.049 260 V CA 2.117 64.409 62.300 -0.013 0.000 1.024 260 V CB -0.631 31.165 31.823 -0.044 0.000 0.648 260 V HN 0.362 nan 8.190 nan 0.000 0.447 261 A N -1.412 121.419 122.820 0.018 0.000 1.933 261 A HA -0.271 4.049 4.320 0.000 0.000 0.218 261 A C 2.239 179.859 177.584 0.059 0.000 1.175 261 A CA 1.901 53.956 52.037 0.030 0.000 0.628 261 A CB -0.821 18.197 19.000 0.029 0.000 0.814 261 A HN 0.718 nan 8.150 nan 0.000 0.444 262 H N -0.426 118.632 119.070 -0.020 0.000 2.363 262 H HA 0.011 4.567 4.556 0.000 0.000 0.301 262 H C 2.342 177.662 175.328 -0.013 0.000 1.074 262 H CA 1.293 57.331 56.048 -0.016 0.000 1.354 262 H CB 0.007 29.757 29.762 -0.019 0.000 1.397 262 H HN 0.438 nan 8.280 nan 0.000 0.516 263 A N 1.164 123.982 122.820 -0.003 0.000 1.902 263 A HA -0.173 4.147 4.320 0.000 0.000 0.217 263 A C 2.367 179.912 177.584 -0.065 0.000 1.181 263 A CA 1.679 53.684 52.037 -0.053 0.000 0.623 263 A CB -0.318 18.680 19.000 -0.003 0.000 0.818 263 A HN 0.274 nan 8.150 nan 0.000 0.443 264 K N -0.257 120.122 120.400 -0.035 0.000 2.057 264 K HA -0.145 4.175 4.320 0.000 0.000 0.207 264 K C 2.020 178.596 176.600 -0.040 0.000 1.049 264 K CA 1.683 57.956 56.287 -0.023 0.000 0.931 264 K CB -0.178 32.317 32.500 -0.009 0.000 0.714 264 K HN 0.585 nan 8.250 nan 0.000 0.440 265 E N 0.818 120.975 120.200 -0.072 0.000 2.017 265 E HA -0.163 4.187 4.350 0.000 0.000 0.193 265 E C 1.689 178.219 176.600 -0.117 0.000 0.997 265 E CA 1.509 57.858 56.400 -0.085 0.000 0.804 265 E CB -0.009 29.635 29.700 -0.092 0.000 0.757 265 E HN 0.214 nan 8.360 nan 0.000 0.448 266 E N 0.181 120.251 120.200 -0.216 0.000 2.070 266 E HA -0.225 4.125 4.350 0.000 0.000 0.197 266 E C 1.914 178.450 176.600 -0.107 0.000 1.004 266 E CA 1.339 57.622 56.400 -0.195 0.000 0.805 266 E CB -0.325 29.218 29.700 -0.261 0.000 0.744 266 E HN 0.300 nan 8.360 nan 0.000 0.451 267 N N 0.916 119.573 118.700 -0.071 0.000 2.084 267 N HA -0.140 4.600 4.740 0.000 0.000 0.190 267 N C 1.957 177.503 175.510 0.060 0.000 1.030 267 N CA 0.560 53.598 53.050 -0.019 0.000 0.849 267 N CB -0.521 37.983 38.487 0.029 0.000 1.012 267 N HN 0.074 nan 8.380 nan 0.000 0.423 268 L N 1.189 122.446 121.223 0.056 0.000 2.012 268 L HA -0.077 4.264 4.340 0.000 0.000 0.210 268 L C 0.465 177.370 176.870 0.058 0.000 1.073 268 L CA 1.274 56.160 54.840 0.078 0.000 0.748 268 L CB -0.532 41.544 42.059 0.029 0.000 0.891 268 L HN 0.086 nan 8.230 nan 0.000 0.431 275 D N 0.803 121.225 120.400 0.037 0.000 2.104 275 D HA -0.220 4.420 4.640 0.000 0.000 0.194 275 D C 1.785 178.096 176.300 0.017 0.000 0.994 275 D CA 1.735 55.754 54.000 0.031 0.000 0.830 275 D CB 0.055 40.876 40.800 0.035 0.000 0.959 275 D HN 0.242 nan 8.370 nan 0.000 0.452 276 Q N 0.427 120.236 119.800 0.015 0.000 2.119 276 Q HA -0.084 4.257 4.340 0.000 0.000 0.201 276 Q C 1.900 177.904 176.000 0.006 0.000 0.972 276 Q CA 1.768 57.577 55.803 0.009 0.000 0.847 276 Q CB -0.567 28.175 28.738 0.007 0.000 0.903 276 Q HN 0.162 nan 8.270 nan 0.000 0.433 277 T N 1.089 115.646 114.554 0.005 0.000 2.746 277 T HA -0.137 4.214 4.350 0.000 0.000 0.267 277 T C 1.583 176.285 174.700 0.003 0.000 1.039 277 T CA 1.191 63.292 62.100 0.002 0.000 1.142 277 T CB -0.399 68.468 68.868 -0.001 0.000 0.866 277 T HN 0.265 nan 8.240 nan 0.000 0.444 278 L N 1.163 122.390 121.223 0.006 0.000 2.012 278 L HA -0.013 4.327 4.340 0.000 0.000 0.210 278 L C 2.179 179.052 176.870 0.005 0.000 1.073 278 L CA 1.590 56.433 54.840 0.006 0.000 0.748 278 L CB -0.826 41.238 42.059 0.009 0.000 0.891 278 L HN 0.255 nan 8.230 nan 0.000 0.431 279 L N -0.759 120.467 121.223 0.005 0.000 2.013 279 L HA -0.271 4.069 4.340 0.000 0.000 0.212 279 L C 2.542 179.414 176.870 0.003 0.000 1.073 279 L CA 1.900 56.742 54.840 0.004 0.000 0.753 279 L CB -0.710 41.351 42.059 0.004 0.000 0.890 279 L HN 0.366 nan 8.230 nan 0.000 0.432 280 E N 0.085 120.287 120.200 0.002 0.000 2.077 280 E HA -0.208 4.142 4.350 0.000 0.000 0.193 280 E C 2.358 178.958 176.600 0.001 0.000 0.989 280 E CA 0.990 57.391 56.400 0.001 0.000 0.800 280 E CB -0.137 29.564 29.700 0.001 0.000 0.746 280 E HN 0.405 nan 8.360 nan 0.000 0.452 281 L N 1.255 122.479 121.223 0.001 0.000 2.079 281 L HA -0.205 4.135 4.340 0.000 0.000 0.210 281 L C 1.927 178.798 176.870 0.001 0.000 1.081 281 L CA 0.781 55.621 54.840 0.001 0.000 0.752 281 L CB -0.380 41.680 42.059 0.001 0.000 0.896 281 L HN 0.175 nan 8.230 nan 0.000 0.433 282 N N -0.282 118.419 118.700 0.001 0.000 2.459 282 N HA -0.044 4.697 4.740 0.000 0.000 0.181 282 N C 0.504 176.015 175.510 0.001 0.000 1.046 282 N CA 0.493 53.544 53.050 0.001 0.000 0.904 282 N CB -0.259 38.229 38.487 0.002 0.000 0.964 282 N HN 0.366 nan 8.380 nan 0.000 0.444 283 N N 0.000 118.700 118.700 0.001 0.000 1.763 283 N HA 0.000 4.740 4.740 0.000 0.000 0.220 283 N CA 0.000 53.050 53.050 0.001 0.000 0.885 283 N CB 0.000 38.487 38.487 0.001 0.000 1.341 283 N HN 0.000 nan 8.380 nan 0.000 0.667