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 2xai_1_C DATA FIRST_RESID 2 DATA SEQUENCE DVFLMIRRHK TTIFTDAKXX STVFELKRIV EGILKRPPXX XXXXKDDQLX DATA SEQUENCE XXXXXXXXXX FTSQTARPQA PATVXXXXXX XXXXXXXXXE PFSSPPELPD DATA SEQUENCE VMKP 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 2 D HA 0.000 nan 4.640 nan 0.000 0.175 2 D C 0.000 176.119 176.300 -0.302 0.000 2.045 2 D CA 0.000 53.873 54.000 -0.212 0.000 0.868 2 D CB 0.000 40.698 40.800 -0.170 0.000 0.688 3 V N 2.820 122.423 119.914 -0.519 0.000 2.888 3 V HA 0.594 4.713 4.120 -0.002 0.000 0.309 3 V C -1.069 174.710 176.094 -0.526 0.000 1.114 3 V CA -0.678 61.406 62.300 -0.360 0.000 0.940 3 V CB 2.098 33.837 31.823 -0.139 0.000 1.021 3 V HN 0.393 nan 8.190 nan 0.000 0.426 4 F N 4.087 124.044 119.950 0.012 0.000 2.449 4 F HA 0.853 5.379 4.527 -0.001 0.000 0.342 4 F C 0.322 176.117 175.800 -0.008 0.000 1.127 4 F CA -0.572 57.438 58.000 0.018 0.000 0.975 4 F CB 1.662 40.688 39.000 0.042 0.000 1.146 4 F HN 0.531 nan 8.300 nan 0.000 0.444 5 L N 2.700 123.984 121.223 0.100 0.000 2.323 5 L HA 0.850 5.189 4.340 -0.002 0.000 0.265 5 L C -0.676 176.111 176.870 -0.139 0.000 1.012 5 L CA -1.123 53.711 54.840 -0.010 0.000 0.820 5 L CB 2.060 44.101 42.059 -0.031 0.000 1.334 5 L HN 0.780 nan 8.230 nan 0.000 0.427 6 M N 3.175 122.643 119.600 -0.221 0.000 2.043 6 M HA 0.569 5.048 4.480 -0.002 0.000 0.322 6 M C -1.011 175.168 176.300 -0.201 0.000 0.962 6 M CA -0.208 54.852 55.300 -0.401 0.000 0.927 6 M CB 1.111 33.433 32.600 -0.463 0.000 1.466 6 M HN 0.603 nan 8.290 nan 0.000 0.412 7 I N 4.413 124.897 120.570 -0.145 0.000 2.312 7 I HA 0.370 4.539 4.170 -0.002 0.000 0.291 7 I C -0.009 176.080 176.117 -0.048 0.000 1.031 7 I CA -0.370 60.888 61.300 -0.071 0.000 1.293 7 I CB 0.391 38.369 38.000 -0.038 0.000 1.403 7 I HN 0.570 nan 8.210 nan 0.000 0.484 8 R N 5.196 125.669 120.500 -0.046 0.000 2.670 8 R HA 0.933 5.272 4.340 -0.002 0.000 0.289 8 R C -0.532 175.749 176.300 -0.032 0.000 0.965 8 R CA -0.987 55.092 56.100 -0.035 0.000 0.899 8 R CB 2.025 32.287 30.300 -0.063 0.000 1.173 8 R HN 0.706 nan 8.270 nan 0.000 0.456 9 R N 0.162 120.650 120.500 -0.019 0.000 2.563 9 R HA 0.539 4.878 4.340 -0.002 0.000 0.262 9 R C 0.341 176.634 176.300 -0.011 0.000 1.128 9 R CA 0.334 56.422 56.100 -0.019 0.000 0.969 9 R CB -0.567 29.727 30.300 -0.010 0.000 1.251 9 R HN 1.268 nan 8.270 nan 0.000 0.442 10 H N 1.055 120.113 119.070 -0.020 0.000 1.452 10 H HA -0.221 4.334 4.556 -0.002 0.000 0.090 10 H C 0.893 176.218 175.328 -0.005 0.000 0.836 10 H CA 2.247 58.287 56.048 -0.012 0.000 1.901 10 H CB -1.004 28.758 29.762 0.000 0.000 2.257 10 H HN 0.918 nan 8.280 nan 0.000 0.961 11 K N 2.356 122.769 120.400 0.020 0.000 2.681 11 K HA 0.362 4.681 4.320 -0.002 0.000 0.211 11 K C 0.350 176.997 176.600 0.078 0.000 1.075 11 K CA 0.733 57.050 56.287 0.050 0.000 1.141 11 K CB 0.403 32.935 32.500 0.053 0.000 0.896 11 K HN 1.009 nan 8.250 nan 0.000 0.470 12 T N -2.281 112.312 114.554 0.066 0.000 2.908 12 T HA 0.463 4.812 4.350 -0.002 0.000 0.290 12 T C -0.319 174.441 174.700 0.101 0.000 1.034 12 T CA -0.499 61.651 62.100 0.084 0.000 1.010 12 T CB 2.256 71.159 68.868 0.058 0.000 1.068 12 T HN -0.155 nan 8.240 nan 0.000 0.481 13 T N 3.120 117.758 114.554 0.141 0.000 3.109 13 T HA 0.455 4.804 4.350 -0.002 0.000 0.311 13 T C -0.664 174.146 174.700 0.183 0.000 1.011 13 T CA -0.530 61.665 62.100 0.157 0.000 1.026 13 T CB 0.579 69.621 68.868 0.290 0.000 1.047 13 T HN 0.681 nan 8.240 nan 0.000 0.448 14 I N 3.432 124.054 120.570 0.086 0.000 2.354 14 I HA 0.429 4.598 4.170 -0.002 0.000 0.292 14 I C -0.740 175.415 176.117 0.063 0.000 0.989 14 I CA -0.734 60.640 61.300 0.122 0.000 1.188 14 I CB 1.116 39.155 38.000 0.064 0.000 1.342 14 I HN 0.563 nan 8.210 nan 0.000 0.457 15 F N 4.570 124.554 119.950 0.057 0.000 2.371 15 F HA 0.402 4.929 4.527 -0.001 0.000 0.363 15 F C 0.605 176.449 175.800 0.073 0.000 1.122 15 F CA -0.121 57.920 58.000 0.069 0.000 1.129 15 F CB 1.507 40.544 39.000 0.061 0.000 1.173 15 F HN 0.343 nan 8.300 nan 0.000 0.489 16 T N 2.168 116.822 114.554 0.168 0.000 2.868 16 T HA 0.411 4.760 4.350 -0.002 0.000 0.306 16 T C -1.425 173.332 174.700 0.096 0.000 1.224 16 T CA -0.800 61.378 62.100 0.129 0.000 1.012 16 T CB 1.320 70.227 68.868 0.066 0.000 1.221 16 T HN 0.596 nan 8.240 nan 0.000 0.499 17 D N 1.170 121.589 120.400 0.031 0.000 2.442 17 D HA 0.852 5.491 4.640 -0.002 0.000 0.254 17 D C -0.476 175.721 176.300 -0.171 0.000 1.069 17 D CA -0.690 53.199 54.000 -0.185 0.000 1.017 17 D CB 1.595 42.151 40.800 -0.407 0.000 1.172 17 D HN 0.843 nan 8.370 nan 0.000 0.561 18 A N -0.611 122.060 122.820 -0.248 0.000 2.544 18 A HA 0.492 4.811 4.320 -0.002 0.000 0.291 18 A C -0.990 176.494 177.584 -0.166 0.000 1.055 18 A CA -1.055 50.888 52.037 -0.157 0.000 0.651 18 A CB 0.840 19.783 19.000 -0.096 0.000 1.296 18 A HN 0.364 nan 8.150 nan 0.000 0.431 23 T N -0.995 113.546 114.554 -0.021 0.000 2.945 23 T HA 0.646 4.995 4.350 -0.002 0.000 0.286 23 T C 1.253 175.942 174.700 -0.018 0.000 1.025 23 T CA 0.001 62.090 62.100 -0.018 0.000 1.039 23 T CB 0.840 69.700 68.868 -0.014 0.000 1.068 23 T HN 1.077 nan 8.240 nan 0.000 0.497 24 V N 0.837 120.741 119.914 -0.016 0.000 2.439 24 V HA -0.124 3.995 4.120 -0.002 0.000 0.253 24 V C 2.926 179.012 176.094 -0.014 0.000 1.074 24 V CA 3.050 65.341 62.300 -0.016 0.000 1.076 24 V CB -1.694 30.121 31.823 -0.014 0.000 0.664 24 V HN 0.912 nan 8.190 nan 0.000 0.461 25 F N 0.603 120.545 119.950 -0.013 0.000 2.128 25 F HA -0.093 4.433 4.527 -0.002 0.000 0.295 25 F C 2.367 178.160 175.800 -0.011 0.000 1.100 25 F CA 1.634 59.628 58.000 -0.011 0.000 1.260 25 F CB -0.899 38.096 39.000 -0.009 0.000 1.009 25 F HN 0.390 nan 8.300 nan 0.000 0.476 26 E N 0.959 121.152 120.200 -0.012 0.000 2.338 26 E HA -0.011 4.338 4.350 -0.002 0.000 0.197 26 E C 2.392 178.984 176.600 -0.013 0.000 1.007 26 E CA 1.120 57.513 56.400 -0.012 0.000 0.849 26 E CB -0.637 29.054 29.700 -0.015 0.000 0.774 26 E HN 0.588 nan 8.360 nan 0.000 0.506 27 L N 1.494 122.708 121.223 -0.015 0.000 2.131 27 L HA 0.036 4.375 4.340 -0.002 0.000 0.206 27 L C 2.717 179.580 176.870 -0.011 0.000 1.087 27 L CA 2.294 57.124 54.840 -0.016 0.000 0.767 27 L CB -2.124 39.923 42.059 -0.020 0.000 0.917 27 L HN 0.307 nan 8.230 nan 0.000 0.441 28 K N 0.328 120.723 120.400 -0.010 0.000 2.281 28 K HA -0.091 4.228 4.320 -0.002 0.000 0.203 28 K C 2.521 179.118 176.600 -0.004 0.000 1.046 28 K CA 2.296 58.579 56.287 -0.007 0.000 0.938 28 K CB -1.509 30.987 32.500 -0.007 0.000 0.737 28 K HN 0.887 nan 8.250 nan 0.000 0.458 29 R N 0.710 121.207 120.500 -0.005 0.000 2.090 29 R HA 0.147 4.486 4.340 -0.002 0.000 0.228 29 R C 2.279 178.578 176.300 -0.001 0.000 1.110 29 R CA 1.420 57.519 56.100 -0.003 0.000 0.973 29 R CB -0.769 29.528 30.300 -0.004 0.000 0.869 29 R HN 0.467 nan 8.270 nan 0.000 0.440 30 I N 1.063 121.632 120.570 -0.002 0.000 2.315 30 I HA -0.153 4.016 4.170 -0.002 0.000 0.248 30 I C 2.464 178.586 176.117 0.007 0.000 1.117 30 I CA 1.044 62.346 61.300 0.002 0.000 1.404 30 I CB -0.959 37.041 38.000 -0.001 0.000 1.071 30 I HN 0.121 nan 8.210 nan 0.000 0.419 31 V N 1.405 121.322 119.914 0.005 0.000 2.261 31 V HA -0.290 3.829 4.120 -0.002 0.000 0.246 31 V C 3.083 179.182 176.094 0.008 0.000 1.047 31 V CA 2.456 64.760 62.300 0.008 0.000 1.015 31 V CB -1.475 30.350 31.823 0.003 0.000 0.642 31 V HN 0.558 nan 8.190 nan 0.000 0.446 32 E N 0.551 120.754 120.200 0.005 0.000 2.086 32 E HA -0.278 4.071 4.350 -0.002 0.000 0.200 32 E C 2.081 178.685 176.600 0.007 0.000 1.012 32 E CA 1.739 58.142 56.400 0.005 0.000 0.812 32 E CB -1.416 28.286 29.700 0.003 0.000 0.743 32 E HN 0.704 nan 8.360 nan 0.000 0.453 33 G N -1.437 107.368 108.800 0.008 0.000 3.234 33 G HA2 0.365 4.324 3.960 -0.002 0.000 0.221 33 G HA3 0.365 4.324 3.960 -0.002 0.000 0.221 33 G C 0.988 175.896 174.900 0.014 0.000 1.229 33 G CA 1.275 46.380 45.100 0.010 0.000 0.909 33 G HN 1.130 nan 8.290 nan 0.000 0.510 34 I N -2.219 118.361 120.570 0.016 0.000 3.557 34 I HA 0.566 4.735 4.170 -0.002 0.000 0.259 34 I C 2.379 178.508 176.117 0.020 0.000 1.108 34 I CA 0.738 62.051 61.300 0.021 0.000 1.536 34 I CB -0.555 37.461 38.000 0.027 0.000 1.727 34 I HN 0.234 nan 8.210 nan 0.000 0.408 35 L N 0.318 121.552 121.223 0.018 0.000 2.599 35 L HA 0.668 5.007 4.340 -0.002 0.000 0.230 35 L C 1.876 178.753 176.870 0.012 0.000 1.141 35 L CA 2.152 57.002 54.840 0.017 0.000 0.877 35 L CB -2.141 39.927 42.059 0.016 0.000 1.009 35 L HN 2.176 nan 8.230 nan 0.000 0.447 36 K N -1.270 119.137 120.400 0.011 0.000 3.619 36 K HA 0.253 4.572 4.320 -0.002 0.000 0.275 36 K C 0.185 176.789 176.600 0.007 0.000 0.993 36 K CA 1.814 58.106 56.287 0.008 0.000 0.787 36 K CB -3.111 29.394 32.500 0.008 0.000 1.431 36 K HN 2.582 nan 8.250 nan 0.000 0.451 37 R N -1.245 119.258 120.500 0.005 0.000 2.673 37 R HA 0.922 5.261 4.340 -0.002 0.000 0.281 37 R C -1.941 174.360 176.300 0.002 0.000 0.991 37 R CA -0.400 55.702 56.100 0.004 0.000 0.896 37 R CB 0.490 30.793 30.300 0.004 0.000 1.201 37 R HN 1.440 nan 8.270 nan 0.000 0.457 38 P HA 0.542 nan 4.420 nan 0.000 0.278 38 P C -2.056 175.244 177.300 -0.001 0.000 1.238 38 P CA -0.697 62.403 63.100 0.000 0.000 0.794 38 P CB -0.257 31.443 31.700 0.000 0.000 0.955 47 D N 0.211 120.598 120.400 -0.022 0.000 4.578 47 D HA -0.211 4.428 4.640 -0.002 0.000 0.137 47 D C 0.770 177.057 176.300 -0.022 0.000 0.706 47 D CA 3.400 57.387 54.000 -0.022 0.000 1.148 47 D CB -0.963 39.828 40.800 -0.016 0.000 0.624 47 D HN 1.395 nan 8.370 nan 0.000 0.567 48 D N 0.473 120.862 120.400 -0.018 0.000 2.772 48 D HA 0.586 5.225 4.640 -0.002 0.000 0.272 48 D C 0.560 176.852 176.300 -0.014 0.000 1.314 48 D CA 1.252 55.242 54.000 -0.016 0.000 0.835 48 D CB -0.191 40.600 40.800 -0.015 0.000 1.080 48 D HN 0.609 nan 8.370 nan 0.000 0.482 49 Q N -1.623 118.168 119.800 -0.015 0.000 3.017 49 Q HA 0.988 5.327 4.340 -0.002 0.000 0.299 49 Q C -0.017 175.975 176.000 -0.013 0.000 1.046 49 Q CA 0.095 55.891 55.803 -0.013 0.000 0.821 49 Q CB 0.814 29.546 28.738 -0.012 0.000 1.481 49 Q HN 1.542 nan 8.270 nan 0.000 0.494 63 T N 0.540 115.103 114.554 0.015 0.000 2.922 63 T HA 0.501 4.850 4.350 -0.002 0.000 0.281 63 T C 1.606 176.329 174.700 0.038 0.000 1.005 63 T CA 0.339 62.450 62.100 0.018 0.000 0.982 63 T CB 1.576 70.455 68.868 0.018 0.000 1.158 63 T HN 1.432 nan 8.240 nan 0.000 0.566 64 S N -0.148 115.577 115.700 0.041 0.000 2.387 64 S HA -0.122 4.347 4.470 -0.002 0.000 0.226 64 S C 1.844 176.487 174.600 0.071 0.000 1.026 64 S CA 0.686 58.928 58.200 0.071 0.000 0.972 64 S CB -0.442 62.794 63.200 0.059 0.000 0.814 64 S HN 0.413 nan 8.310 nan 0.000 0.477 65 Q N 0.371 120.199 119.800 0.047 0.000 2.482 65 Q HA 0.309 4.648 4.340 -0.002 0.000 0.209 65 Q C 1.958 177.982 176.000 0.039 0.000 0.961 65 Q CA 1.224 57.050 55.803 0.039 0.000 0.945 65 Q CB -0.666 28.088 28.738 0.027 0.000 1.012 65 Q HN 1.014 nan 8.270 nan 0.000 0.515 66 T N -2.374 112.209 114.554 0.048 0.000 3.010 66 T HA 0.625 4.974 4.350 -0.002 0.000 0.252 66 T C 0.862 175.595 174.700 0.056 0.000 0.963 66 T CA 0.577 62.702 62.100 0.041 0.000 0.952 66 T CB 0.581 69.466 68.868 0.029 0.000 1.182 66 T HN 0.311 nan 8.240 nan 0.000 0.495 67 A N 1.797 124.668 122.820 0.085 0.000 2.978 67 A HA 0.692 5.011 4.320 -0.002 0.000 0.341 67 A C -0.109 177.615 177.584 0.234 0.000 1.105 67 A CA -0.512 51.599 52.037 0.122 0.000 0.819 67 A CB 0.106 19.163 19.000 0.096 0.000 1.080 67 A HN 0.377 nan 8.150 nan 0.000 0.476 68 R N 1.541 122.138 120.500 0.162 0.000 2.596 68 R HA 0.457 4.796 4.340 -0.002 0.000 0.267 68 R C -1.751 174.506 176.300 -0.072 0.000 1.026 68 R CA -1.918 54.250 56.100 0.113 0.000 1.087 68 R CB 0.818 31.134 30.300 0.026 0.000 1.132 68 R HN 0.223 nan 8.270 nan 0.000 0.531 69 P HA -0.249 nan 4.420 nan 0.000 0.215 69 P C 0.782 177.961 177.300 -0.201 0.000 1.157 69 P CA 1.347 64.052 63.100 -0.658 0.000 0.874 69 P CB 0.189 31.398 31.700 -0.820 0.000 0.790 70 Q N -0.421 119.295 119.800 -0.141 0.000 2.451 70 Q HA 0.102 4.441 4.340 -0.002 0.000 0.206 70 Q C 0.245 176.244 176.000 -0.001 0.000 0.947 70 Q CA 0.916 56.686 55.803 -0.055 0.000 0.937 70 Q CB -0.077 28.628 28.738 -0.055 0.000 1.025 70 Q HN 0.118 nan 8.270 nan 0.000 0.511 71 A N 1.737 124.563 122.820 0.009 0.000 3.158 71 A HA 0.519 4.838 4.320 -0.002 0.000 0.302 71 A C -2.824 174.794 177.584 0.057 0.000 1.162 71 A CA -1.175 50.887 52.037 0.040 0.000 0.824 71 A CB 0.819 19.837 19.000 0.030 0.000 1.322 71 A HN 0.042 nan 8.150 nan 0.000 0.510 72 P HA 0.394 nan 4.420 nan 0.000 0.271 72 P C 0.220 177.535 177.300 0.025 0.000 1.216 72 P CA 0.131 63.271 63.100 0.066 0.000 0.776 72 P CB 1.169 32.881 31.700 0.019 0.000 0.881 73 A N 2.909 125.745 122.820 0.026 0.000 2.354 73 A HA 0.439 4.758 4.320 -0.002 0.000 0.269 73 A C 0.195 177.762 177.584 -0.029 0.000 1.109 73 A CA 0.058 52.098 52.037 0.004 0.000 0.800 73 A CB -0.208 18.799 19.000 0.012 0.000 1.045 73 A HN 0.470 nan 8.150 nan 0.000 0.489 74 T N 1.930 116.465 114.554 -0.031 0.000 2.806 74 T HA 0.497 4.846 4.350 -0.002 0.000 0.290 74 T C 0.132 174.804 174.700 -0.047 0.000 0.966 74 T CA -0.171 61.898 62.100 -0.052 0.000 1.060 74 T CB 0.812 69.652 68.868 -0.047 0.000 0.927 74 T HN 0.441 nan 8.240 nan 0.000 0.485 92 P HA 0.258 nan 4.420 nan 0.000 0.271 92 P C -0.201 177.001 177.300 -0.163 0.000 1.233 92 P CA -0.195 62.774 63.100 -0.219 0.000 0.789 92 P CB 0.319 31.967 31.700 -0.087 0.000 0.951 93 F N -0.740 119.221 119.950 0.018 0.000 2.368 93 F HA 0.220 4.746 4.527 -0.001 0.000 0.315 93 F C 1.358 177.168 175.800 0.017 0.000 1.145 93 F CA -0.908 57.105 58.000 0.022 0.000 1.095 93 F CB -0.333 38.684 39.000 0.029 0.000 1.286 93 F HN 0.226 nan 8.300 nan 0.000 0.530 94 S N -0.455 115.395 115.700 0.250 0.000 2.559 94 S HA 0.101 4.570 4.470 -0.002 0.000 0.282 94 S C 0.005 174.669 174.600 0.108 0.000 1.336 94 S CA -0.796 57.481 58.200 0.127 0.000 1.037 94 S CB 0.571 63.820 63.200 0.080 0.000 0.853 94 S HN 0.583 nan 8.310 nan 0.000 0.523 95 S N 2.144 117.885 115.700 0.069 0.000 2.438 95 S HA 0.486 4.955 4.470 -0.002 0.000 0.293 95 S C -2.325 172.299 174.600 0.039 0.000 1.141 95 S CA -1.446 56.786 58.200 0.054 0.000 1.080 95 S CB -0.485 62.739 63.200 0.040 0.000 0.978 95 S HN 0.631 nan 8.310 nan 0.000 0.479 96 P HA 0.297 nan 4.420 nan 0.000 0.269 96 P C -2.349 174.962 177.300 0.018 0.000 1.209 96 P CA -0.837 62.276 63.100 0.023 0.000 0.776 96 P CB -0.351 31.362 31.700 0.022 0.000 0.876 97 P HA 0.123 nan 4.420 nan 0.000 0.273 97 P C -0.352 176.953 177.300 0.009 0.000 1.250 97 P CA -0.254 62.852 63.100 0.010 0.000 0.793 97 P CB 0.401 32.105 31.700 0.007 0.000 1.011 98 E N 0.338 120.543 120.200 0.008 0.000 2.414 98 E HA 0.030 4.379 4.350 -0.002 0.000 0.263 98 E C 0.023 176.626 176.600 0.005 0.000 1.000 98 E CA -0.373 56.031 56.400 0.007 0.000 0.914 98 E CB 0.220 29.924 29.700 0.006 0.000 0.948 98 E HN 0.311 nan 8.360 nan 0.000 0.444 99 L N 5.783 127.010 121.223 0.005 0.000 2.540 99 L HA 0.047 4.386 4.340 -0.002 0.000 0.276 99 L C -2.199 174.673 176.870 0.003 0.000 1.212 99 L CA -0.664 54.179 54.840 0.004 0.000 0.893 99 L CB -0.093 41.969 42.059 0.004 0.000 1.138 99 L HN 0.270 nan 8.230 nan 0.000 0.491 100 P HA 0.060 nan 4.420 nan 0.000 0.267 100 P C -0.116 177.185 177.300 0.001 0.000 1.200 100 P CA -0.103 62.998 63.100 0.001 0.000 0.772 100 P CB 0.537 32.237 31.700 0.000 0.000 0.855 101 D N 1.100 121.501 120.400 0.001 0.000 2.123 101 D HA -0.139 4.500 4.640 -0.002 0.000 0.196 101 D C 1.651 177.951 176.300 0.001 0.000 0.992 101 D CA 1.340 55.341 54.000 0.001 0.000 0.833 101 D CB -0.541 40.260 40.800 0.001 0.000 0.954 101 D HN 0.247 nan 8.370 nan 0.000 0.455 102 V N -1.677 118.237 119.914 0.000 0.000 3.241 102 V HA -0.040 4.079 4.120 -0.002 0.000 0.269 102 V C 1.686 177.780 176.094 -0.000 0.000 1.151 102 V CA 0.988 63.288 62.300 -0.000 0.000 1.158 102 V CB -0.680 31.142 31.823 -0.001 0.000 0.764 102 V HN 0.094 nan 8.190 nan 0.000 0.508 103 M N -0.575 119.025 119.600 0.000 0.000 2.371 103 M HA 0.299 4.778 4.480 -0.002 0.000 0.246 103 M C 0.677 176.977 176.300 0.001 0.000 1.103 103 M CA 0.157 55.457 55.300 0.000 0.000 1.010 103 M CB 0.388 32.988 32.600 -0.000 0.000 1.457 103 M HN 0.211 nan 8.290 nan 0.000 0.486 104 K N 1.284 121.684 120.400 0.001 0.000 2.168 104 K HA 0.331 4.650 4.320 -0.002 0.000 0.258 104 K C -2.108 174.493 176.600 0.001 0.000 1.010 104 K CA -1.296 54.992 56.287 0.002 0.000 0.929 104 K CB 0.118 32.619 32.500 0.002 0.000 0.998 104 K HN -0.081 nan 8.250 nan 0.000 0.479 105 P HA 0.000 nan 4.420 nan 0.000 0.216 105 P CA 0.000 63.101 63.100 0.001 0.000 0.800 105 P CB 0.000 31.701 31.700 0.002 0.000 0.726