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 3alr_1_C DATA FIRST_RESID 87 DATA SEQUENCE AERKFCSFCK HNGETEAVYT SHYLKNRDGD VMCPYLRQYK CPLCGATGAK DATA SEQUENCE AHTKRFCPMV DKNYCSV 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 87 A HA 0.000 nan 4.320 nan 0.000 0.244 87 A C 0.000 177.617 177.584 0.054 0.000 1.274 87 A CA 0.000 52.077 52.037 0.066 0.000 0.836 87 A CB 0.000 19.046 19.000 0.077 0.000 0.831 88 E N 1.999 122.235 120.200 0.061 0.000 2.035 88 E HA 0.159 4.509 4.350 0.000 0.000 0.191 88 E C 0.862 177.496 176.600 0.058 0.000 0.966 88 E CA 1.403 57.832 56.400 0.049 0.000 0.823 88 E CB 0.087 29.812 29.700 0.042 0.000 0.791 88 E HN 0.770 nan 8.360 nan 0.000 0.459 89 R N -0.409 120.142 120.500 0.085 0.000 2.795 89 R HA 0.539 4.879 4.340 0.000 0.000 0.275 89 R C -1.055 175.347 176.300 0.170 0.000 0.981 89 R CA -0.976 55.185 56.100 0.101 0.000 0.917 89 R CB 1.762 32.120 30.300 0.096 0.000 1.202 89 R HN -0.164 nan 8.270 nan 0.000 0.469 90 K N 1.616 122.099 120.400 0.138 0.000 2.267 90 K HA 0.509 4.829 4.320 0.000 0.000 0.246 90 K C -1.586 175.171 176.600 0.262 0.000 0.954 90 K CA -0.778 55.612 56.287 0.171 0.000 0.824 90 K CB 2.037 34.419 32.500 -0.196 0.000 1.167 90 K HN 0.521 nan 8.250 nan 0.000 0.431 91 F N 1.277 121.318 119.950 0.151 0.000 2.605 91 F HA 0.300 4.828 4.527 0.000 0.000 0.320 91 F C -1.507 174.362 175.800 0.116 0.000 1.159 91 F CA -0.889 57.188 58.000 0.127 0.000 0.999 91 F CB 1.194 40.280 39.000 0.143 0.000 1.258 91 F HN 0.619 nan 8.300 nan 0.000 0.464 92 C N 5.341 124.343 119.300 -0.496 0.000 2.281 92 C HA 0.461 4.921 4.460 0.000 0.000 0.323 92 C C 1.346 175.990 174.990 -0.577 0.000 1.270 92 C CA 0.099 58.911 59.018 -0.343 0.000 1.559 92 C CB 0.106 27.689 27.740 -0.262 0.000 2.239 92 C HN 1.015 nan 8.230 nan 0.000 0.488 93 S N 3.422 118.995 115.700 -0.212 0.000 2.428 93 S HA -0.104 4.366 4.470 0.000 0.000 0.230 93 S C 1.478 176.165 174.600 0.146 0.000 1.014 93 S CA 1.282 59.492 58.200 0.017 0.000 0.957 93 S CB -0.352 63.016 63.200 0.280 0.000 0.784 93 S HN 0.875 nan 8.310 nan 0.000 0.499 94 F N 1.601 121.553 119.950 0.004 0.000 2.075 94 F HA -0.144 4.383 4.527 0.000 0.000 0.297 94 F C 2.489 178.304 175.800 0.026 0.000 1.113 94 F CA 1.742 59.761 58.000 0.033 0.000 1.218 94 F CB -0.840 38.191 39.000 0.051 0.000 0.984 94 F HN 0.284 nan 8.300 nan 0.000 0.472 95 C N 0.489 119.872 119.300 0.137 0.000 2.429 95 C HA -0.158 4.302 4.460 0.000 0.000 0.277 95 C C 2.669 177.581 174.990 -0.130 0.000 1.262 95 C CA 1.413 60.456 59.018 0.042 0.000 1.733 95 C CB -1.060 26.824 27.740 0.240 0.000 2.010 95 C HN 0.518 nan 8.230 nan 0.000 0.483 96 K N 0.783 120.980 120.400 -0.338 0.000 2.020 96 K HA -0.203 4.117 4.320 0.000 0.000 0.212 96 K C 1.608 177.964 176.600 -0.408 0.000 1.050 96 K CA 1.973 57.864 56.287 -0.660 0.000 0.929 96 K CB -0.566 31.419 32.500 -0.860 0.000 0.714 96 K HN 0.634 nan 8.250 nan 0.000 0.443 97 H N -0.575 118.335 119.070 -0.267 0.000 2.524 97 H HA 0.107 4.663 4.556 0.000 0.000 0.282 97 H C 0.917 176.094 175.328 -0.252 0.000 1.016 97 H CA 1.090 57.010 56.048 -0.213 0.000 1.270 97 H CB 0.078 29.741 29.762 -0.164 0.000 1.394 97 H HN 0.273 nan 8.280 nan 0.000 0.568 98 N N -0.144 118.413 118.700 -0.237 0.000 2.398 98 N HA 0.047 4.787 4.740 0.000 0.000 0.188 98 N C 0.886 176.288 175.510 -0.180 0.000 1.122 98 N CA 0.856 53.743 53.050 -0.272 0.000 0.866 98 N CB 0.638 38.874 38.487 -0.419 0.000 0.970 98 N HN 0.507 nan 8.380 nan 0.000 0.462 99 G N 0.579 109.290 108.800 -0.147 0.000 2.149 99 G HA2 -0.236 3.724 3.960 0.000 0.000 0.235 99 G HA3 -0.236 3.724 3.960 0.000 0.000 0.235 99 G C -0.154 174.722 174.900 -0.040 0.000 1.018 99 G CA -0.198 44.849 45.100 -0.089 0.000 0.728 99 G HN 0.202 nan 8.290 nan 0.000 0.508 100 E N 0.947 121.138 120.200 -0.014 0.000 2.392 100 E HA 0.391 4.741 4.350 0.000 0.000 0.256 100 E C 1.378 178.071 176.600 0.155 0.000 1.145 100 E CA 0.432 56.853 56.400 0.034 0.000 0.929 100 E CB 0.448 30.174 29.700 0.043 0.000 0.998 100 E HN 0.617 nan 8.360 nan 0.000 0.442 101 T N -2.157 112.430 114.554 0.055 0.000 2.855 101 T HA -0.042 4.308 4.350 0.000 0.000 0.314 101 T C 1.149 175.707 174.700 -0.236 0.000 1.077 101 T CA -0.209 61.885 62.100 -0.010 0.000 1.095 101 T CB 0.830 69.674 68.868 -0.040 0.000 0.987 101 T HN 0.573 nan 8.240 nan 0.000 0.546 102 E N 1.097 121.039 120.200 -0.429 0.000 2.160 102 E HA -0.179 4.171 4.350 0.000 0.000 0.195 102 E C 2.298 178.526 176.600 -0.620 0.000 0.991 102 E CA 1.087 56.888 56.400 -0.998 0.000 0.810 102 E CB -0.573 28.835 29.700 -0.487 0.000 0.742 102 E HN 0.851 nan 8.360 nan 0.000 0.466 103 A N 0.318 122.961 122.820 -0.295 0.000 1.908 103 A HA -0.161 4.159 4.320 0.000 0.000 0.218 103 A C 2.344 179.855 177.584 -0.121 0.000 1.181 103 A CA 1.569 53.510 52.037 -0.160 0.000 0.627 103 A CB -0.532 18.422 19.000 -0.076 0.000 0.818 103 A HN 0.226 nan 8.150 nan 0.000 0.445 104 V N -0.725 119.132 119.914 -0.096 0.000 2.302 104 V HA -0.211 3.909 4.120 0.000 0.000 0.243 104 V C 2.457 178.581 176.094 0.049 0.000 1.036 104 V CA 1.860 64.205 62.300 0.075 0.000 1.020 104 V CB -1.147 30.774 31.823 0.163 0.000 0.657 104 V HN 0.849 nan 8.190 nan 0.000 0.453 105 Y N 1.260 121.524 120.300 -0.060 0.000 2.583 105 Y HA 0.052 4.602 4.550 0.000 0.000 0.293 105 Y C 1.961 177.674 175.900 -0.312 0.000 1.157 105 Y CA 0.913 58.859 58.100 -0.257 0.000 1.315 105 Y CB -1.455 36.823 38.460 -0.303 0.000 1.021 105 Y HN 0.319 nan 8.280 nan 0.000 0.536 106 T N -3.017 111.398 114.554 -0.231 0.000 3.145 106 T HA 0.144 4.494 4.350 0.000 0.000 0.255 106 T C 1.199 175.836 174.700 -0.104 0.000 1.039 106 T CA 0.226 62.270 62.100 -0.094 0.000 0.928 106 T CB -0.548 68.279 68.868 -0.069 0.000 1.029 106 T HN 0.400 nan 8.240 nan 0.000 0.554 107 S N 1.040 116.667 115.700 -0.121 0.000 2.556 107 S HA 0.190 4.660 4.470 0.000 0.000 0.216 107 S C 0.455 175.074 174.600 0.031 0.000 0.970 107 S CA -0.598 57.601 58.200 -0.002 0.000 0.912 107 S CB -0.525 62.748 63.200 0.122 0.000 0.790 107 S HN 0.889 nan 8.310 nan 0.000 0.504 108 H N -2.057 116.950 119.070 -0.105 0.000 3.005 108 H HA 0.307 4.864 4.556 0.000 0.000 0.311 108 H C -1.790 173.480 175.328 -0.097 0.000 1.366 108 H CA -1.077 54.863 56.048 -0.181 0.000 1.210 108 H CB -0.227 29.489 29.762 -0.077 0.000 1.894 108 H HN 0.175 nan 8.280 nan 0.000 0.520 109 Y N 0.806 121.192 120.300 0.143 0.000 2.301 109 Y HA 0.056 4.607 4.550 0.000 0.000 0.328 109 Y C 1.781 177.791 175.900 0.184 0.000 1.242 109 Y CA -0.984 57.180 58.100 0.107 0.000 1.323 109 Y CB 1.093 39.606 38.460 0.088 0.000 1.266 109 Y HN 0.429 nan 8.280 nan 0.000 0.527 110 L N 1.540 122.947 121.223 0.306 0.000 1.989 110 L HA -0.095 4.245 4.340 0.000 0.000 0.211 110 L C 0.081 177.033 176.870 0.136 0.000 1.071 110 L CA 1.918 56.879 54.840 0.202 0.000 0.749 110 L CB -0.353 41.779 42.059 0.121 0.000 0.890 110 L HN 0.542 nan 8.230 nan 0.000 0.431 111 K N -0.045 120.429 120.400 0.124 0.000 2.375 111 K HA 0.307 4.627 4.320 0.000 0.000 0.249 111 K C -0.761 175.901 176.600 0.103 0.000 0.942 111 K CA -0.764 55.566 56.287 0.073 0.000 0.806 111 K CB 1.580 34.084 32.500 0.006 0.000 1.227 111 K HN 0.210 nan 8.250 nan 0.000 0.430 112 N N 0.193 118.948 118.700 0.092 0.000 2.413 112 N HA 0.142 4.882 4.740 0.000 0.000 0.266 112 N C 0.448 175.968 175.510 0.016 0.000 1.238 112 N CA -0.383 52.722 53.050 0.092 0.000 0.972 112 N CB 0.524 39.076 38.487 0.108 0.000 1.210 112 N HN 0.405 nan 8.380 nan 0.000 0.547 113 R N -1.241 119.260 120.500 0.001 0.000 2.237 113 R HA -0.032 4.308 4.340 0.000 0.000 0.219 113 R C -0.194 176.100 176.300 -0.009 0.000 1.080 113 R CA 0.978 57.064 56.100 -0.023 0.000 0.995 113 R CB -0.229 30.058 30.300 -0.023 0.000 0.875 113 R HN 0.597 nan 8.270 nan 0.000 0.462 114 D N -0.614 119.789 120.400 0.004 0.000 2.328 114 D HA 0.082 4.722 4.640 0.000 0.000 0.226 114 D C 1.183 177.484 176.300 0.002 0.000 1.066 114 D CA 0.705 54.708 54.000 0.004 0.000 0.861 114 D CB 0.590 41.396 40.800 0.009 0.000 0.912 114 D HN 0.381 nan 8.370 nan 0.000 0.521 115 G N 0.891 109.689 108.800 -0.002 0.000 2.179 115 G HA2 -0.252 3.708 3.960 0.000 0.000 0.260 115 G HA3 -0.252 3.708 3.960 0.000 0.000 0.260 115 G C -0.114 174.785 174.900 -0.000 0.000 0.977 115 G CA -0.133 44.964 45.100 -0.006 0.000 0.641 115 G HN 0.246 nan 8.290 nan 0.000 0.533 116 D N 0.503 120.907 120.400 0.006 0.000 2.308 116 D HA 0.441 5.081 4.640 0.000 0.000 0.251 116 D C 0.815 177.118 176.300 0.005 0.000 1.127 116 D CA -0.233 53.769 54.000 0.004 0.000 0.876 116 D CB 1.717 42.520 40.800 0.005 0.000 1.176 116 D HN 0.117 nan 8.370 nan 0.000 0.446 117 V N 4.199 124.107 119.914 -0.012 0.000 2.485 117 V HA -0.043 4.077 4.120 0.000 0.000 0.287 117 V C 1.329 177.409 176.094 -0.023 0.000 1.022 117 V CA 0.295 62.581 62.300 -0.024 0.000 1.067 117 V CB 0.682 32.469 31.823 -0.059 0.000 0.967 117 V HN 0.500 nan 8.190 nan 0.000 0.479 118 M N 2.812 122.415 119.600 0.004 0.000 2.514 118 M HA 0.114 4.594 4.480 0.000 0.000 0.258 118 M C 1.148 177.396 176.300 -0.086 0.000 1.159 118 M CA 0.198 55.492 55.300 -0.010 0.000 1.116 118 M CB -0.342 32.295 32.600 0.063 0.000 1.333 118 M HN 0.671 nan 8.290 nan 0.000 0.487 119 C N 5.964 125.237 119.300 -0.044 0.000 2.517 119 C HA 0.025 4.485 4.460 0.000 0.000 0.403 119 C C -0.508 174.326 174.990 -0.260 0.000 1.467 119 C CA -0.842 58.085 59.018 -0.152 0.000 1.542 119 C CB 0.015 27.788 27.740 0.054 0.000 2.482 119 C HN 0.293 nan 8.230 nan 0.000 0.610 120 P HA -0.073 nan 4.420 nan 0.000 0.226 120 P C 0.600 177.641 177.300 -0.432 0.000 1.153 120 P CA 1.644 64.468 63.100 -0.461 0.000 0.777 120 P CB -0.021 31.297 31.700 -0.638 0.000 0.794 121 Y N -0.749 119.547 120.300 -0.007 0.000 2.301 121 Y HA 0.033 4.583 4.550 0.000 0.000 0.295 121 Y C 2.455 178.396 175.900 0.069 0.000 1.126 121 Y CA -0.008 58.163 58.100 0.117 0.000 1.154 121 Y CB -1.024 37.601 38.460 0.274 0.000 1.075 121 Y HN -0.197 nan 8.280 nan 0.000 0.534 122 L N 0.954 122.141 121.223 -0.060 0.000 2.083 122 L HA -0.157 4.183 4.340 0.000 0.000 0.209 122 L C 2.048 178.852 176.870 -0.111 0.000 1.083 122 L CA 1.620 56.219 54.840 -0.401 0.000 0.752 122 L CB -0.495 41.030 42.059 -0.890 0.000 0.899 122 L HN 0.057 nan 8.230 nan 0.000 0.433 123 R N -0.885 119.558 120.500 -0.095 0.000 2.159 123 R HA -0.156 4.184 4.340 0.000 0.000 0.237 123 R C 2.018 178.306 176.300 -0.020 0.000 1.131 123 R CA 1.505 57.565 56.100 -0.066 0.000 0.982 123 R CB -0.268 29.977 30.300 -0.092 0.000 0.868 123 R HN 0.592 nan 8.270 nan 0.000 0.453 124 Q N -0.945 118.871 119.800 0.027 0.000 2.424 124 Q HA -0.004 4.336 4.340 0.000 0.000 0.204 124 Q C -0.176 175.890 176.000 0.109 0.000 0.933 124 Q CA 0.146 55.982 55.803 0.055 0.000 0.929 124 Q CB 0.249 29.038 28.738 0.085 0.000 1.037 124 Q HN 0.319 nan 8.270 nan 0.000 0.511 125 Y N 1.653 121.955 120.300 0.004 0.000 2.336 125 Y HA 0.084 4.635 4.550 0.000 0.000 0.331 125 Y C -0.356 175.528 175.900 -0.026 0.000 1.211 125 Y CA 0.074 58.184 58.100 0.017 0.000 1.346 125 Y CB 0.608 39.090 38.460 0.037 0.000 1.271 125 Y HN -0.262 nan 8.280 nan 0.000 0.538 126 K N 5.659 125.649 120.400 -0.684 0.000 2.358 126 K HA 0.266 4.586 4.320 0.000 0.000 0.260 126 K C -1.134 175.058 176.600 -0.679 0.000 0.956 126 K CA -0.850 55.137 56.287 -0.499 0.000 0.834 126 K CB 1.402 33.716 32.500 -0.310 0.000 1.102 126 K HN 0.741 nan 8.250 nan 0.000 0.431 127 C N 5.600 124.689 119.300 -0.351 0.000 2.523 127 C HA 0.066 4.526 4.460 0.000 0.000 0.406 127 C C -0.679 174.250 174.990 -0.102 0.000 1.449 127 C CA -1.280 57.670 59.018 -0.115 0.000 1.588 127 C CB -0.128 27.614 27.740 0.003 0.000 2.514 127 C HN 0.723 nan 8.230 nan 0.000 0.606 128 P HA -0.045 nan 4.420 nan 0.000 0.229 128 P C 1.337 178.650 177.300 0.021 0.000 1.160 128 P CA 1.301 64.388 63.100 -0.021 0.000 0.777 128 P CB 0.041 31.760 31.700 0.032 0.000 0.814 129 L N -0.339 120.921 121.223 0.061 0.000 2.127 129 L HA 0.000 4.340 4.340 0.000 0.000 0.203 129 L C 2.514 179.422 176.870 0.063 0.000 1.080 129 L CA 1.643 56.525 54.840 0.069 0.000 0.768 129 L CB -0.596 41.517 42.059 0.090 0.000 0.924 129 L HN 0.152 nan 8.230 nan 0.000 0.444 130 C N -3.299 116.044 119.300 0.071 0.000 3.724 130 C HA 0.591 5.051 4.460 0.000 0.000 0.327 130 C C 1.606 176.599 174.990 0.005 0.000 1.490 130 C CA -0.054 58.997 59.018 0.056 0.000 1.825 130 C CB 0.209 28.013 27.740 0.108 0.000 2.613 130 C HN 0.664 nan 8.230 nan 0.000 0.692 131 G N 1.487 110.265 108.800 -0.036 0.000 2.179 131 G HA2 0.066 4.026 3.960 0.000 0.000 0.260 131 G HA3 0.066 4.026 3.960 0.000 0.000 0.260 131 G C 0.397 175.224 174.900 -0.120 0.000 0.977 131 G CA 0.345 45.395 45.100 -0.084 0.000 0.641 131 G HN 1.801 nan 8.290 nan 0.000 0.533 132 A N -0.375 122.352 122.820 -0.155 0.000 2.567 132 A HA 0.601 4.921 4.320 0.000 0.000 0.240 132 A C 0.715 178.152 177.584 -0.244 0.000 1.053 132 A CA 2.000 53.902 52.037 -0.225 0.000 0.755 132 A CB 0.370 19.122 19.000 -0.414 0.000 0.978 132 A HN 1.530 nan 8.150 nan 0.000 0.507 133 T N 0.547 115.004 114.554 -0.162 0.000 2.711 133 T HA 0.641 4.991 4.350 0.000 0.000 0.302 133 T C 0.676 175.325 174.700 -0.086 0.000 1.373 133 T CA 1.051 63.078 62.100 -0.122 0.000 1.000 133 T CB 0.567 69.371 68.868 -0.108 0.000 1.483 133 T HN 2.646 nan 8.240 nan 0.000 0.499 134 G N 1.379 110.139 108.800 -0.067 0.000 2.583 134 G HA2 -0.140 3.820 3.960 0.000 0.000 0.292 134 G HA3 -0.140 3.820 3.960 0.000 0.000 0.292 134 G C 1.331 176.195 174.900 -0.059 0.000 1.203 134 G CA 1.037 46.102 45.100 -0.059 0.000 0.987 134 G HN 1.738 nan 8.290 nan 0.000 0.554 135 A N -0.967 121.825 122.820 -0.047 0.000 2.125 135 A HA 0.153 4.473 4.320 0.000 0.000 0.219 135 A C 2.018 179.583 177.584 -0.031 0.000 1.156 135 A CA 2.419 54.435 52.037 -0.036 0.000 0.671 135 A CB -0.229 18.756 19.000 -0.024 0.000 0.794 135 A HN 0.445 nan 8.150 nan 0.000 0.459 136 K N -0.170 120.206 120.400 -0.042 0.000 2.373 136 K HA 0.385 4.706 4.320 0.000 0.000 0.202 136 K C 0.519 177.063 176.600 -0.095 0.000 1.025 136 K CA 0.456 56.723 56.287 -0.033 0.000 1.115 136 K CB -0.261 32.223 32.500 -0.028 0.000 0.858 136 K HN 0.394 nan 8.250 nan 0.000 0.525 137 A N 2.690 125.447 122.820 -0.106 0.000 2.520 137 A HA 0.154 4.474 4.320 0.000 0.000 0.235 137 A C 0.168 177.712 177.584 -0.067 0.000 1.065 137 A CA 0.269 52.221 52.037 -0.142 0.000 0.764 137 A CB -0.188 18.774 19.000 -0.064 0.000 1.002 137 A HN 0.538 nan 8.150 nan 0.000 0.502 138 H N -0.720 118.422 119.070 0.120 0.000 3.042 138 H HA 0.583 5.139 4.556 0.000 0.000 0.346 138 H C -0.575 174.931 175.328 0.296 0.000 1.294 138 H CA -0.293 55.849 56.048 0.156 0.000 1.141 138 H CB 0.589 30.447 29.762 0.159 0.000 1.872 138 H HN 0.702 nan 8.280 nan 0.000 0.541 139 T N -1.625 113.231 114.554 0.503 0.000 2.847 139 T HA 0.134 4.484 4.350 0.000 0.000 0.279 139 T C 1.331 176.269 174.700 0.398 0.000 0.984 139 T CA -0.605 61.761 62.100 0.444 0.000 0.988 139 T CB 2.276 71.294 68.868 0.250 0.000 1.040 139 T HN 0.765 nan 8.240 nan 0.000 0.528 140 K N 0.310 120.881 120.400 0.284 0.000 2.059 140 K HA -0.210 4.110 4.320 0.000 0.000 0.212 140 K C 2.437 179.029 176.600 -0.014 0.000 1.050 140 K CA 1.597 57.973 56.287 0.148 0.000 0.927 140 K CB -0.160 32.405 32.500 0.108 0.000 0.714 140 K HN 0.554 nan 8.250 nan 0.000 0.447 141 R N -0.979 119.426 120.500 -0.158 0.000 2.152 141 R HA -0.118 4.222 4.340 0.000 0.000 0.232 141 R C 1.438 177.375 176.300 -0.604 0.000 1.117 141 R CA 1.405 57.231 56.100 -0.457 0.000 0.981 141 R CB -0.119 29.729 30.300 -0.753 0.000 0.870 141 R HN 0.257 nan 8.270 nan 0.000 0.451 142 F N -1.110 118.805 119.950 -0.058 0.000 2.664 142 F HA 0.161 4.688 4.527 0.000 0.000 0.303 142 F C 0.906 176.473 175.800 -0.390 0.000 1.092 142 F CA -0.835 57.077 58.000 -0.147 0.000 1.305 142 F CB 0.249 39.202 39.000 -0.079 0.000 1.054 142 F HN -0.042 nan 8.300 nan 0.000 0.565 143 C N 4.031 123.156 119.300 -0.292 0.000 2.634 143 C HA 0.061 4.521 4.460 0.000 0.000 0.418 143 C C -0.443 174.426 174.990 -0.201 0.000 1.373 143 C CA -1.331 57.438 59.018 -0.416 0.000 1.756 143 C CB 0.476 28.191 27.740 -0.042 0.000 2.589 143 C HN 0.214 nan 8.230 nan 0.000 0.602 144 P HA -0.122 nan 4.420 nan 0.000 0.222 144 P C 0.686 177.972 177.300 -0.023 0.000 1.142 144 P CA 1.668 64.738 63.100 -0.050 0.000 0.788 144 P CB -0.030 31.669 31.700 -0.002 0.000 0.767 145 M N -1.988 117.606 119.600 -0.011 0.000 2.576 145 M HA 0.060 4.540 4.480 0.000 0.000 0.322 145 M C 0.918 177.213 176.300 -0.009 0.000 1.184 145 M CA -0.069 55.233 55.300 0.003 0.000 0.967 145 M CB 0.382 33.002 32.600 0.034 0.000 1.372 145 M HN -0.299 nan 8.290 nan 0.000 0.509 146 V N -0.740 119.155 119.914 -0.031 0.000 2.759 146 V HA -0.165 3.955 4.120 0.000 0.000 0.256 146 V C 1.108 177.175 176.094 -0.045 0.000 1.080 146 V CA 1.375 63.652 62.300 -0.038 0.000 1.101 146 V CB -0.457 31.324 31.823 -0.071 0.000 0.698 146 V HN 0.444 nan 8.190 nan 0.000 0.477 147 D N -0.147 120.224 120.400 -0.049 0.000 2.369 147 D HA 0.106 4.746 4.640 0.000 0.000 0.211 147 D C 1.132 177.385 176.300 -0.079 0.000 1.077 147 D CA 0.183 54.147 54.000 -0.060 0.000 0.842 147 D CB 0.307 41.074 40.800 -0.055 0.000 0.947 147 D HN 0.437 nan 8.370 nan 0.000 0.509 148 K N 0.660 121.017 120.400 -0.071 0.000 2.681 148 K HA 0.210 4.530 4.320 0.000 0.000 0.211 148 K C -0.253 176.275 176.600 -0.119 0.000 1.075 148 K CA -0.226 56.001 56.287 -0.100 0.000 1.141 148 K CB 0.311 32.786 32.500 -0.041 0.000 0.896 148 K HN 0.011 nan 8.250 nan 0.000 0.470 149 N N -0.340 118.291 118.700 -0.115 0.000 2.487 149 N HA 0.172 4.912 4.740 0.000 0.000 0.292 149 N C -0.268 175.148 175.510 -0.156 0.000 1.108 149 N CA -0.576 52.444 53.050 -0.050 0.000 0.956 149 N CB 0.687 39.179 38.487 0.008 0.000 1.176 149 N HN 0.070 nan 8.380 nan 0.000 0.484 150 Y N -0.587 119.714 120.300 0.003 0.000 2.457 150 Y HA 0.344 4.894 4.550 0.000 0.000 0.263 150 Y C 0.506 176.408 175.900 0.002 0.000 1.164 150 Y CA -0.081 58.020 58.100 0.002 0.000 1.274 150 Y CB 0.470 38.932 38.460 0.003 0.000 1.097 150 Y HN 0.464 nan 8.280 nan 0.000 0.523 151 C N -1.688 117.681 119.300 0.115 0.000 3.254 151 C HA 0.586 5.046 4.460 0.000 0.000 0.374 151 C C -0.904 174.112 174.990 0.044 0.000 1.710 151 C CA -0.590 58.472 59.018 0.073 0.000 1.149 151 C CB 0.725 28.513 27.740 0.079 0.000 2.019 151 C HN 0.196 nan 8.230 nan 0.000 0.427 152 S N 0.584 116.305 115.700 0.036 0.000 2.578 152 S HA 0.812 5.282 4.470 0.000 0.000 0.301 152 S C -0.494 174.126 174.600 0.033 0.000 1.091 152 S CA -0.520 57.697 58.200 0.028 0.000 1.032 152 S CB 1.086 64.297 63.200 0.019 0.000 1.064 152 S HN 0.789 nan 8.310 nan 0.000 0.508 153 V N 0.000 119.934 119.914 0.034 0.000 2.409 153 V HA 0.000 4.120 4.120 0.000 0.000 0.244 153 V CA 0.000 62.323 62.300 0.039 0.000 1.235 153 V CB 0.000 31.852 31.823 0.049 0.000 1.184 153 V HN 0.000 nan 8.190 nan 0.000 0.556