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 1mhn_1_A DATA FIRST_RESID 89 DATA SEQUENCE LQQWKVGDKC SAIWSEDGCI YPATIASIDF KRETCVVVYT GYGNREEQNL DATA SEQUENCE SDLLSPICE 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 89 L HA 0.000 nan 4.340 nan 0.000 0.249 89 L C 0.000 176.929 176.870 0.099 0.000 1.165 89 L CA 0.000 54.923 54.840 0.139 0.000 0.813 89 L CB 0.000 42.145 42.059 0.143 0.000 0.961 90 Q N 1.027 120.902 119.800 0.125 0.000 2.195 90 Q HA 0.511 5.250 4.340 0.666 0.000 0.250 90 Q C -1.180 174.669 176.000 -0.252 0.000 0.988 90 Q CA -1.017 54.702 55.803 -0.141 0.000 0.911 90 Q CB 1.830 30.368 28.738 -0.333 0.000 1.258 90 Q HN 0.460 nan 8.270 nan 0.000 0.475 91 Q N 0.638 120.210 119.800 -0.380 0.000 2.295 91 Q HA 0.201 4.940 4.340 0.666 0.000 0.259 91 Q C -1.383 174.357 176.000 -0.432 0.000 0.976 91 Q CA 0.262 55.924 55.803 -0.236 0.000 0.923 91 Q CB 0.604 29.247 28.738 -0.160 0.000 1.185 91 Q HN 0.365 nan 8.270 nan 0.000 0.410 92 W N 2.456 123.814 121.300 0.097 0.000 2.882 92 W HA 0.459 5.525 4.660 0.676 0.000 0.345 92 W C -0.303 176.281 176.519 0.109 0.000 1.125 92 W CA -0.806 56.582 57.345 0.072 0.000 1.167 92 W CB 1.528 31.012 29.460 0.040 0.000 1.431 92 W HN 0.380 nan 8.180 nan 0.000 0.543 93 K N -0.187 120.427 120.400 0.356 0.000 2.482 93 K HA 0.702 5.422 4.320 0.666 0.000 0.257 93 K C -1.076 175.619 176.600 0.158 0.000 0.969 93 K CA -0.927 55.499 56.287 0.233 0.000 0.842 93 K CB 1.554 34.151 32.500 0.162 0.000 1.359 93 K HN 0.251 nan 8.250 nan 0.000 0.441 94 V N 1.482 121.456 119.914 0.099 0.000 2.694 94 V HA 0.148 4.667 4.120 0.666 0.000 0.306 94 V C 1.466 177.586 176.094 0.043 0.000 1.054 94 V CA 1.977 64.299 62.300 0.037 0.000 1.161 94 V CB 0.161 31.995 31.823 0.020 0.000 0.916 94 V HN 1.156 nan 8.190 nan 0.000 0.490 95 G N 3.530 112.340 108.800 0.016 0.000 2.217 95 G HA2 -0.201 4.159 3.960 0.666 0.000 0.246 95 G HA3 -0.201 4.159 3.960 0.666 0.000 0.246 95 G C 0.036 174.963 174.900 0.045 0.000 0.990 95 G CA 0.090 45.201 45.100 0.019 0.000 0.627 95 G HN 0.677 nan 8.290 nan 0.000 0.522 96 D N 1.454 121.908 120.400 0.090 0.000 2.443 96 D HA 0.360 5.399 4.640 0.666 0.000 0.239 96 D C 0.870 177.242 176.300 0.120 0.000 1.136 96 D CA 0.419 54.515 54.000 0.159 0.000 0.879 96 D CB 0.576 41.585 40.800 0.350 0.000 1.195 96 D HN 0.387 nan 8.370 nan 0.000 0.443 97 K N 1.049 121.531 120.400 0.136 0.000 2.249 97 K HA 0.414 5.133 4.320 0.666 0.000 0.280 97 K C -0.017 176.681 176.600 0.164 0.000 1.033 97 K CA -0.488 55.861 56.287 0.104 0.000 0.946 97 K CB 0.738 33.296 32.500 0.096 0.000 1.005 97 K HN 0.587 nan 8.250 nan 0.000 0.469 98 C N -1.248 118.084 119.300 0.052 0.000 3.316 98 C HA 0.723 5.582 4.460 0.666 0.000 0.360 98 C C -0.679 174.318 174.990 0.013 0.000 1.560 98 C CA -0.883 58.148 59.018 0.023 0.000 1.229 98 C CB 1.468 28.976 27.740 -0.386 0.000 1.823 98 C HN 0.652 nan 8.230 nan 0.000 0.440 99 S N -0.312 115.395 115.700 0.013 0.000 2.599 99 S HA 0.982 5.851 4.470 0.666 0.000 0.287 99 S C -0.517 174.097 174.600 0.024 0.000 1.105 99 S CA 0.144 58.374 58.200 0.050 0.000 0.899 99 S CB 1.702 64.947 63.200 0.075 0.000 1.100 99 S HN 1.773 nan 8.310 nan 0.000 0.482 100 A N 1.151 124.039 122.820 0.112 0.000 2.606 100 A HA 0.752 5.471 4.320 0.666 0.000 0.293 100 A C -1.371 176.327 177.584 0.191 0.000 1.082 100 A CA -0.752 51.353 52.037 0.114 0.000 0.685 100 A CB 0.670 19.708 19.000 0.064 0.000 1.284 100 A HN 0.730 nan 8.150 nan 0.000 0.408 101 I N 1.781 122.437 120.570 0.144 0.000 2.396 101 I HA 0.094 4.664 4.170 0.666 0.000 0.289 101 I C -0.264 175.996 176.117 0.239 0.000 1.056 101 I CA -0.122 61.273 61.300 0.158 0.000 1.365 101 I CB 0.561 38.619 38.000 0.097 0.000 1.407 101 I HN 0.644 nan 8.210 nan 0.000 0.509 102 W N 6.302 127.599 121.300 -0.005 0.000 2.266 102 W HA 0.099 5.177 4.660 0.697 0.000 0.317 102 W C 1.445 177.927 176.519 -0.062 0.000 1.310 102 W CA -0.986 56.263 57.345 -0.159 0.000 1.207 102 W CB 1.063 30.203 29.460 -0.534 0.000 1.199 102 W HN 0.697 nan 8.180 nan 0.000 0.544 103 S N 2.006 117.971 115.700 0.442 0.000 2.515 103 S HA -0.208 4.661 4.470 0.666 0.000 0.231 103 S C 1.422 176.049 174.600 0.045 0.000 0.987 103 S CA 1.176 59.490 58.200 0.191 0.000 0.936 103 S CB -0.202 63.098 63.200 0.167 0.000 0.766 103 S HN 0.718 nan 8.310 nan 0.000 0.528 104 E N 2.412 122.543 120.200 -0.115 0.000 2.152 104 E HA -0.196 4.553 4.350 0.666 0.000 0.192 104 E C 1.002 177.430 176.600 -0.286 0.000 0.983 104 E CA 1.630 57.831 56.400 -0.331 0.000 0.818 104 E CB -0.147 29.102 29.700 -0.750 0.000 0.758 104 E HN 0.750 nan 8.360 nan 0.000 0.467 105 D N -1.748 118.502 120.400 -0.249 0.000 2.516 105 D HA 0.107 5.146 4.640 0.666 0.000 0.241 105 D C 1.128 177.398 176.300 -0.049 0.000 1.246 105 D CA 0.523 54.434 54.000 -0.148 0.000 0.808 105 D CB 0.152 40.845 40.800 -0.179 0.000 1.147 105 D HN 0.274 nan 8.370 nan 0.000 0.527 106 G N 0.317 109.119 108.800 0.002 0.000 2.179 106 G HA2 -0.275 4.084 3.960 0.666 0.000 0.257 106 G HA3 -0.275 4.084 3.960 0.666 0.000 0.257 106 G C 0.289 175.202 174.900 0.021 0.000 1.010 106 G CA 0.392 45.507 45.100 0.025 0.000 0.736 106 G HN 0.506 nan 8.290 nan 0.000 0.513 107 C N -0.310 119.017 119.300 0.046 0.000 2.399 107 C HA 0.748 5.607 4.460 0.666 0.000 0.348 107 C C 1.061 175.995 174.990 -0.093 0.000 1.183 107 C CA -0.990 57.983 59.018 -0.074 0.000 2.023 107 C CB 1.147 28.767 27.740 -0.200 0.000 2.361 107 C HN 0.441 nan 8.230 nan 0.000 0.521 108 I N 1.640 122.071 120.570 -0.231 0.000 2.428 108 I HA 0.322 4.891 4.170 0.666 0.000 0.289 108 I C -0.797 175.083 176.117 -0.396 0.000 1.019 108 I CA 0.217 61.424 61.300 -0.155 0.000 1.351 108 I CB 0.435 38.376 38.000 -0.099 0.000 1.412 108 I HN 0.567 nan 8.210 nan 0.000 0.513 109 Y N 5.985 126.269 120.300 -0.026 0.000 2.524 109 Y HA 0.400 5.292 4.550 0.570 0.000 0.347 109 Y C -2.270 173.688 175.900 0.097 0.000 1.005 109 Y CA -2.382 55.691 58.100 -0.045 0.000 1.025 109 Y CB 1.944 40.223 38.460 -0.302 0.000 1.275 109 Y HN 0.372 nan 8.280 nan 0.000 0.460 110 P HA 0.365 nan 4.420 nan 0.000 0.271 110 P C -1.099 176.344 177.300 0.238 0.000 1.218 110 P CA 0.135 63.375 63.100 0.232 0.000 0.780 110 P CB 1.404 33.244 31.700 0.234 0.000 0.901 111 A N 1.995 124.867 122.820 0.086 0.000 2.609 111 A HA 0.732 5.451 4.320 0.666 0.000 0.291 111 A C -0.887 176.643 177.584 -0.091 0.000 1.096 111 A CA -0.453 51.545 52.037 -0.065 0.000 0.684 111 A CB 1.164 20.010 19.000 -0.257 0.000 1.282 111 A HN 0.413 nan 8.150 nan 0.000 0.412 112 T N 1.261 115.729 114.554 -0.143 0.000 2.829 112 T HA 0.539 5.289 4.350 0.666 0.000 0.280 112 T C -0.197 174.396 174.700 -0.178 0.000 0.999 112 T CA -0.146 61.886 62.100 -0.113 0.000 0.983 112 T CB 0.844 69.668 68.868 -0.074 0.000 0.968 112 T HN 0.452 nan 8.240 nan 0.000 0.446 113 I N 2.591 123.071 120.570 -0.149 0.000 2.452 113 I HA 0.261 4.830 4.170 0.666 0.000 0.287 113 I C 1.279 177.320 176.117 -0.127 0.000 1.079 113 I CA -0.247 60.949 61.300 -0.173 0.000 1.387 113 I CB 1.032 38.944 38.000 -0.148 0.000 1.404 113 I HN 0.834 nan 8.210 nan 0.000 0.522 114 A N 4.913 127.642 122.820 -0.152 0.000 1.997 114 A HA 0.196 4.916 4.320 0.666 0.000 0.212 114 A C 0.751 178.274 177.584 -0.102 0.000 1.178 114 A CA 0.759 52.726 52.037 -0.117 0.000 0.698 114 A CB 0.103 19.024 19.000 -0.133 0.000 0.842 114 A HN 0.727 nan 8.150 nan 0.000 0.458 115 S N -1.554 114.069 115.700 -0.129 0.000 2.552 115 S HA 0.691 5.560 4.470 0.666 0.000 0.272 115 S C -1.203 173.285 174.600 -0.188 0.000 1.150 115 S CA -0.665 57.459 58.200 -0.127 0.000 0.849 115 S CB 0.726 63.861 63.200 -0.108 0.000 1.113 115 S HN 0.255 nan 8.310 nan 0.000 0.458 116 I N 1.635 122.059 120.570 -0.243 0.000 2.545 116 I HA 0.464 5.033 4.170 0.666 0.000 0.292 116 I C -1.301 174.561 176.117 -0.425 0.000 1.040 116 I CA -0.466 60.577 61.300 -0.428 0.000 1.068 116 I CB 2.116 39.677 38.000 -0.733 0.000 1.251 116 I HN 0.720 nan 8.210 nan 0.000 0.424 117 D N 5.306 125.491 120.400 -0.357 0.000 2.472 117 D HA 0.274 5.314 4.640 0.666 0.000 0.234 117 D C 0.405 176.598 176.300 -0.178 0.000 1.088 117 D CA -0.282 53.596 54.000 -0.204 0.000 0.882 117 D CB 0.641 41.376 40.800 -0.108 0.000 1.037 117 D HN 0.333 nan 8.370 nan 0.000 0.520 118 F N 2.003 121.959 119.950 0.010 0.000 2.186 118 F HA -0.038 4.890 4.527 0.669 0.000 0.299 118 F C 2.381 178.190 175.800 0.014 0.000 1.090 118 F CA 0.681 58.692 58.000 0.018 0.000 1.307 118 F CB 0.252 39.264 39.000 0.020 0.000 1.019 118 F HN 0.247 nan 8.300 nan 0.000 0.489 119 K N 0.072 120.574 120.400 0.171 0.000 2.097 119 K HA -0.094 4.626 4.320 0.666 0.000 0.206 119 K C 1.782 178.422 176.600 0.066 0.000 1.049 119 K CA 1.113 57.462 56.287 0.103 0.000 0.933 119 K CB -0.001 32.542 32.500 0.072 0.000 0.717 119 K HN 0.151 nan 8.250 nan 0.000 0.442 120 R N 0.242 120.765 120.500 0.039 0.000 2.300 120 R HA 0.051 4.791 4.340 0.666 0.000 0.199 120 R C -0.392 175.917 176.300 0.015 0.000 0.920 120 R CA 0.171 56.282 56.100 0.018 0.000 1.046 120 R CB 0.498 30.797 30.300 -0.003 0.000 0.984 120 R HN 0.095 nan 8.270 nan 0.000 0.493 121 E N 0.991 121.208 120.200 0.027 0.000 2.513 121 E HA -0.155 4.595 4.350 0.666 0.000 0.257 121 E C -0.332 176.251 176.600 -0.028 0.000 1.098 121 E CA 1.582 58.000 56.400 0.030 0.000 0.752 121 E CB -1.790 27.946 29.700 0.061 0.000 1.324 121 E HN 0.551 nan 8.360 nan 0.000 0.403 122 T N -2.669 111.838 114.554 -0.078 0.000 2.926 122 T HA 0.790 5.540 4.350 0.666 0.000 0.289 122 T C 0.537 175.131 174.700 -0.176 0.000 1.054 122 T CA -0.294 61.743 62.100 -0.105 0.000 1.015 122 T CB 2.793 71.612 68.868 -0.080 0.000 1.167 122 T HN 0.436 nan 8.240 nan 0.000 0.526 123 C N -0.511 118.679 119.300 -0.183 0.000 3.291 123 C HA 0.890 5.750 4.460 0.666 0.000 0.316 123 C C -0.794 174.077 174.990 -0.198 0.000 1.391 123 C CA -0.885 58.002 59.018 -0.220 0.000 1.394 123 C CB 0.763 28.342 27.740 -0.268 0.000 1.744 123 C HN 0.866 nan 8.230 nan 0.000 0.461 124 V N 2.117 121.909 119.914 -0.203 0.000 2.417 124 V HA 0.691 5.210 4.120 0.666 0.000 0.291 124 V C 0.293 176.223 176.094 -0.273 0.000 1.024 124 V CA -0.160 62.013 62.300 -0.211 0.000 0.861 124 V CB 1.291 33.013 31.823 -0.168 0.000 0.985 124 V HN 1.112 nan 8.190 nan 0.000 0.436 125 V N 3.602 123.294 119.914 -0.369 0.000 2.769 125 V HA 0.813 5.332 4.120 0.666 0.000 0.312 125 V C -0.479 175.254 176.094 -0.602 0.000 1.058 125 V CA -0.679 61.331 62.300 -0.484 0.000 0.952 125 V CB 1.980 33.449 31.823 -0.591 0.000 1.019 125 V HN 0.468 nan 8.190 nan 0.000 0.445 126 V N 3.942 123.546 119.914 -0.515 0.000 2.384 126 V HA 0.407 4.926 4.120 0.666 0.000 0.287 126 V C -0.783 175.024 176.094 -0.479 0.000 1.020 126 V CA -0.465 61.563 62.300 -0.453 0.000 0.850 126 V CB 1.190 32.878 31.823 -0.226 0.000 0.987 126 V HN 0.857 nan 8.190 nan 0.000 0.436 127 Y N 2.248 122.370 120.300 -0.296 0.000 2.480 127 Y HA 0.142 5.010 4.550 0.531 0.000 0.341 127 Y C 1.461 177.387 175.900 0.044 0.000 1.031 127 Y CA -0.116 57.840 58.100 -0.240 0.000 1.295 127 Y CB 0.485 38.532 38.460 -0.688 0.000 1.162 127 Y HN 0.560 nan 8.280 nan 0.000 0.523 128 T N 3.875 118.582 114.554 0.255 0.000 2.765 128 T HA 0.214 4.964 4.350 0.666 0.000 0.284 128 T C 1.126 175.901 174.700 0.125 0.000 0.946 128 T CA 1.116 63.314 62.100 0.163 0.000 1.185 128 T CB -0.211 68.745 68.868 0.147 0.000 0.887 128 T HN 1.075 nan 8.240 nan 0.000 0.532 129 G N 2.890 111.684 108.800 -0.010 0.000 2.159 129 G HA2 -0.301 4.058 3.960 0.666 0.000 0.256 129 G HA3 -0.301 4.058 3.960 0.666 0.000 0.256 129 G C 0.393 175.085 174.900 -0.347 0.000 0.977 129 G CA 0.098 45.083 45.100 -0.190 0.000 0.652 129 G HN 0.782 nan 8.290 nan 0.000 0.531 130 Y N -0.207 120.139 120.300 0.076 0.000 2.481 130 Y HA 0.412 5.073 4.550 0.185 0.000 0.247 130 Y C 2.131 178.097 175.900 0.111 0.000 1.151 130 Y CA 0.302 58.469 58.100 0.111 0.000 1.238 130 Y CB 0.844 39.378 38.460 0.124 0.000 1.179 130 Y HN 0.882 nan 8.280 nan 0.000 0.524 131 G N 1.144 110.038 108.800 0.157 0.000 2.168 131 G HA2 -0.337 4.023 3.960 0.666 0.000 0.257 131 G HA3 -0.337 4.023 3.960 0.666 0.000 0.257 131 G C -0.204 174.758 174.900 0.104 0.000 0.997 131 G CA 0.576 45.736 45.100 0.100 0.000 0.708 131 G HN 0.479 nan 8.290 nan 0.000 0.520 132 N N -1.202 117.560 118.700 0.102 0.000 2.357 132 N HA 0.755 5.894 4.740 0.666 0.000 0.284 132 N C -0.142 175.326 175.510 -0.070 0.000 1.236 132 N CA -0.926 52.183 53.050 0.098 0.000 0.774 132 N CB 1.287 39.971 38.487 0.328 0.000 1.534 132 N HN 0.557 nan 8.380 nan 0.000 0.478 133 R N -0.041 120.411 120.500 -0.080 0.000 2.867 133 R HA 0.672 5.411 4.340 0.666 0.000 0.268 133 R C -1.411 174.793 176.300 -0.161 0.000 1.014 133 R CA -0.785 55.174 56.100 -0.235 0.000 0.946 133 R CB 2.064 32.258 30.300 -0.176 0.000 1.208 133 R HN 0.594 nan 8.270 nan 0.000 0.477 134 E N 0.870 120.919 120.200 -0.253 0.000 2.378 134 E HA 0.121 4.871 4.350 0.666 0.000 0.283 134 E C -1.704 174.803 176.600 -0.155 0.000 0.979 134 E CA -0.720 55.610 56.400 -0.116 0.000 0.795 134 E CB 2.239 31.933 29.700 -0.010 0.000 1.221 134 E HN 0.673 nan 8.360 nan 0.000 0.428 135 E N 2.238 122.388 120.200 -0.085 0.000 2.360 135 E HA 0.096 4.846 4.350 0.666 0.000 0.269 135 E C -0.894 175.657 176.600 -0.081 0.000 1.022 135 E CA 0.022 56.367 56.400 -0.093 0.000 0.887 135 E CB 0.768 30.432 29.700 -0.059 0.000 0.990 135 E HN 0.304 nan 8.360 nan 0.000 0.426 136 Q N 2.668 122.400 119.800 -0.113 0.000 2.397 136 Q HA 0.307 5.046 4.340 0.666 0.000 0.275 136 Q C -0.988 174.954 176.000 -0.098 0.000 1.090 136 Q CA -1.032 54.712 55.803 -0.099 0.000 0.809 136 Q CB 1.746 30.393 28.738 -0.151 0.000 1.362 136 Q HN 0.574 nan 8.270 nan 0.000 0.431 137 N N 2.009 120.673 118.700 -0.061 0.000 2.492 137 N HA 0.053 5.193 4.740 0.666 0.000 0.262 137 N C 1.314 176.782 175.510 -0.071 0.000 1.202 137 N CA 0.157 53.179 53.050 -0.048 0.000 0.926 137 N CB 0.937 39.416 38.487 -0.013 0.000 1.078 137 N HN 0.517 nan 8.380 nan 0.000 0.454 138 L N 1.350 122.536 121.223 -0.062 0.000 2.081 138 L HA -0.262 4.478 4.340 0.666 0.000 0.212 138 L C 2.296 179.189 176.870 0.039 0.000 1.080 138 L CA 1.345 56.155 54.840 -0.051 0.000 0.754 138 L CB -0.493 41.602 42.059 0.060 0.000 0.893 138 L HN 0.605 nan 8.230 nan 0.000 0.433 139 S N -1.645 114.093 115.700 0.064 0.000 2.469 139 S HA -0.152 4.717 4.470 0.666 0.000 0.238 139 S C 1.275 175.920 174.600 0.075 0.000 0.998 139 S CA 1.148 59.405 58.200 0.094 0.000 0.957 139 S CB -0.277 62.966 63.200 0.071 0.000 0.764 139 S HN 0.402 nan 8.310 nan 0.000 0.514 140 D N 0.910 121.324 120.400 0.024 0.000 2.349 140 D HA 0.305 5.345 4.640 0.666 0.000 0.214 140 D C 0.343 176.636 176.300 -0.012 0.000 1.063 140 D CA -0.010 53.998 54.000 0.014 0.000 0.847 140 D CB 0.014 40.814 40.800 0.001 0.000 0.933 140 D HN 0.415 nan 8.370 nan 0.000 0.513 141 L N 0.905 122.088 121.223 -0.067 0.000 2.452 141 L HA 0.255 4.995 4.340 0.666 0.000 0.267 141 L C 0.333 177.229 176.870 0.045 0.000 1.188 141 L CA -0.149 54.577 54.840 -0.190 0.000 0.821 141 L CB 0.731 42.350 42.059 -0.732 0.000 1.102 141 L HN -0.252 nan 8.230 nan 0.000 0.470 142 L N 0.807 122.054 121.223 0.040 0.000 2.319 142 L HA 0.391 5.130 4.340 0.666 0.000 0.267 142 L C 0.356 177.379 176.870 0.254 0.000 1.011 142 L CA -0.687 54.246 54.840 0.156 0.000 0.818 142 L CB 1.776 43.889 42.059 0.090 0.000 1.316 142 L HN 0.540 nan 8.230 nan 0.000 0.432 143 S N 1.856 117.707 115.700 0.252 0.000 2.573 143 S HA 0.036 4.905 4.470 0.666 0.000 0.297 143 S C -1.352 173.355 174.600 0.178 0.000 1.280 143 S CA -0.759 57.578 58.200 0.228 0.000 1.061 143 S CB 0.474 63.752 63.200 0.129 0.000 0.812 143 S HN 0.495 nan 8.310 nan 0.000 0.500 144 P HA -0.031 nan 4.420 nan 0.000 0.230 144 P C 1.276 178.633 177.300 0.094 0.000 1.158 144 P CA 0.835 64.014 63.100 0.131 0.000 0.769 144 P CB -0.065 31.716 31.700 0.136 0.000 0.807 145 I N -0.330 120.290 120.570 0.083 0.000 2.394 145 I HA -0.140 4.429 4.170 0.666 0.000 0.251 145 I C 0.994 177.142 176.117 0.052 0.000 1.136 145 I CA 0.470 61.806 61.300 0.060 0.000 1.425 145 I CB -0.694 37.336 38.000 0.050 0.000 1.079 145 I HN -0.072 nan 8.210 nan 0.000 0.425 146 C N 2.789 122.123 119.300 0.057 0.000 2.651 146 C HA 0.223 5.083 4.460 0.666 0.000 0.410 146 C C 0.642 175.651 174.990 0.030 0.000 1.372 146 C CA -0.332 58.710 59.018 0.039 0.000 1.707 146 C CB -1.451 26.314 27.740 0.041 0.000 2.501 146 C HN 0.381 nan 8.230 nan 0.000 0.598 147 E N 0.000 120.206 120.200 0.011 0.000 0.000 147 E HA 0.000 4.749 4.350 0.666 0.000 0.000 147 E CA 0.000 56.395 56.400 -0.008 0.000 0.000 147 E CB 0.000 29.716 29.700 0.027 0.000 0.000 147 E HN 0.000 nan 8.360 nan 0.000 0.000