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 2msj_1_A DATA FIRST_RESID 0 DATA SEQUENCE ANQASVVANQ LIPINTALTL VMMRSEVVTP VGIPAEDIPR LVSMQVSRAV DATA SEQUENCE PLGTTLMPDM VKGYAA 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 0 A HA 0.000 nan 4.320 nan 0.000 0.244 0 A C 0.000 177.585 177.584 0.002 0.000 1.274 0 A CA 0.000 52.038 52.037 0.002 0.000 0.836 0 A CB 0.000 19.001 19.000 0.002 0.000 0.831 1 N N 1.414 120.116 118.700 0.002 0.000 3.131 1 N HA 0.494 5.234 4.740 -0.001 0.000 0.312 1 N C -0.191 175.321 175.510 0.003 0.000 1.433 1 N CA 0.019 53.071 53.050 0.002 0.000 1.141 1 N CB -0.215 38.273 38.487 0.002 0.000 1.431 1 N HN 0.573 nan 8.380 nan 0.000 0.523 2 Q N 0.433 120.235 119.800 0.003 0.000 2.274 2 Q HA 0.591 4.931 4.340 -0.001 0.000 0.256 2 Q C -0.302 175.700 176.000 0.003 0.000 0.927 2 Q CA -0.565 55.241 55.803 0.004 0.000 0.939 2 Q CB 1.712 30.453 28.738 0.006 0.000 1.201 2 Q HN 0.630 nan 8.270 nan 0.000 0.426 3 A N 2.415 125.236 122.820 0.003 0.000 2.310 3 A HA 0.626 4.945 4.320 -0.001 0.000 0.299 3 A C -0.368 177.216 177.584 -0.001 0.000 1.147 3 A CA -0.393 51.644 52.037 0.000 0.000 0.818 3 A CB 1.005 20.006 19.000 0.001 0.000 1.096 3 A HN 0.648 nan 8.150 nan 0.000 0.495 4 S N -0.143 115.553 115.700 -0.007 0.000 2.638 4 S HA 0.551 5.021 4.470 -0.001 0.000 0.302 4 S C -0.326 174.263 174.600 -0.019 0.000 1.096 4 S CA -0.611 57.581 58.200 -0.014 0.000 0.953 4 S CB 1.674 64.863 63.200 -0.018 0.000 1.107 4 S HN 0.601 nan 8.310 nan 0.000 0.503 5 V N 2.306 122.202 119.914 -0.030 0.000 2.508 5 V HA 0.302 4.422 4.120 -0.001 0.000 0.281 5 V C -0.279 175.793 176.094 -0.035 0.000 1.041 5 V CA -0.152 62.128 62.300 -0.034 0.000 1.016 5 V CB 0.658 32.450 31.823 -0.052 0.000 0.984 5 V HN 0.598 nan 8.190 nan 0.000 0.478 6 V N 4.070 123.968 119.914 -0.026 0.000 2.604 6 V HA 0.633 4.753 4.120 -0.001 0.000 0.305 6 V C 0.499 176.580 176.094 -0.022 0.000 1.043 6 V CA -0.877 61.408 62.300 -0.024 0.000 0.888 6 V CB 1.961 33.773 31.823 -0.017 0.000 0.995 6 V HN 1.011 nan 8.190 nan 0.000 0.429 7 A N 3.138 125.944 122.820 -0.023 0.000 2.537 7 A HA 0.082 4.402 4.320 -0.001 0.000 0.260 7 A C 1.093 178.668 177.584 -0.015 0.000 1.082 7 A CA 0.427 52.452 52.037 -0.020 0.000 0.765 7 A CB -0.411 18.578 19.000 -0.019 0.000 1.019 7 A HN 0.967 nan 8.150 nan 0.000 0.507 8 N N 1.397 120.089 118.700 -0.013 0.000 2.424 8 N HA -0.030 4.710 4.740 -0.001 0.000 0.178 8 N C 0.375 175.880 175.510 -0.008 0.000 1.060 8 N CA 0.785 53.829 53.050 -0.010 0.000 0.901 8 N CB 0.117 38.599 38.487 -0.008 0.000 0.979 8 N HN 0.930 nan 8.380 nan 0.000 0.451 9 Q N -0.321 119.474 119.800 -0.009 0.000 2.626 9 Q HA 0.260 4.599 4.340 -0.001 0.000 0.300 9 Q C -1.119 174.876 176.000 -0.008 0.000 0.988 9 Q CA -0.901 54.898 55.803 -0.007 0.000 0.761 9 Q CB 1.091 29.825 28.738 -0.006 0.000 1.494 9 Q HN -0.166 nan 8.270 nan 0.000 0.439 10 L N 1.878 123.097 121.223 -0.007 0.000 2.499 10 L HA 0.261 4.601 4.340 -0.001 0.000 0.273 10 L C -0.683 176.182 176.870 -0.008 0.000 1.195 10 L CA 0.622 55.457 54.840 -0.008 0.000 0.882 10 L CB 0.028 42.083 42.059 -0.006 0.000 1.133 10 L HN 0.623 nan 8.230 nan 0.000 0.483 11 I N 7.586 128.150 120.570 -0.010 0.000 2.328 11 I HA 0.265 4.435 4.170 -0.001 0.000 0.287 11 I C -2.032 174.080 176.117 -0.008 0.000 1.012 11 I CA -1.831 59.463 61.300 -0.009 0.000 1.195 11 I CB 1.502 39.494 38.000 -0.013 0.000 1.350 11 I HN 0.493 nan 8.210 nan 0.000 0.464 12 P HA 0.145 nan 4.420 nan 0.000 0.272 12 P C 0.086 177.383 177.300 -0.005 0.000 1.230 12 P CA -0.415 62.683 63.100 -0.005 0.000 0.788 12 P CB 0.791 32.489 31.700 -0.003 0.000 0.949 13 I N 2.378 122.946 120.570 -0.004 0.000 2.880 13 I HA -0.169 4.000 4.170 -0.001 0.000 0.296 13 I C 0.315 176.431 176.117 -0.001 0.000 1.220 13 I CA 0.543 61.841 61.300 -0.003 0.000 1.435 13 I CB -0.083 37.915 38.000 -0.002 0.000 1.339 13 I HN 0.483 nan 8.210 nan 0.000 0.583 14 N N 3.299 121.999 118.700 -0.000 0.000 2.716 14 N HA -0.173 4.567 4.740 -0.001 0.000 0.250 14 N C -0.770 174.741 175.510 0.002 0.000 1.033 14 N CA 1.141 54.192 53.050 0.002 0.000 0.727 14 N CB -1.611 36.877 38.487 0.002 0.000 0.950 14 N HN 0.584 nan 8.380 nan 0.000 0.541 15 T N -0.188 114.367 114.554 0.001 0.000 2.812 15 T HA 0.641 4.990 4.350 -0.001 0.000 0.282 15 T C 0.427 175.128 174.700 0.001 0.000 0.990 15 T CA -0.323 61.777 62.100 0.000 0.000 0.960 15 T CB 1.952 70.819 68.868 -0.001 0.000 0.948 15 T HN 0.375 nan 8.240 nan 0.000 0.438 16 A N 3.763 126.584 122.820 0.003 0.000 2.477 16 A HA 0.513 4.832 4.320 -0.001 0.000 0.246 16 A C 0.237 177.822 177.584 0.002 0.000 1.078 16 A CA -0.298 51.742 52.037 0.004 0.000 0.770 16 A CB -0.177 18.827 19.000 0.006 0.000 1.011 16 A HN 0.869 nan 8.150 nan 0.000 0.494 17 L N 2.397 123.622 121.223 0.002 0.000 2.380 17 L HA 0.347 4.687 4.340 -0.001 0.000 0.273 17 L C 1.061 177.932 176.870 0.001 0.000 1.138 17 L CA -0.119 54.721 54.840 -0.001 0.000 0.832 17 L CB 0.816 42.873 42.059 -0.003 0.000 1.124 17 L HN 0.906 nan 8.230 nan 0.000 0.454 18 T N -0.654 113.899 114.554 -0.000 0.000 2.940 18 T HA 0.398 4.747 4.350 -0.001 0.000 0.288 18 T C 1.006 175.706 174.700 -0.000 0.000 1.033 18 T CA -0.929 61.171 62.100 0.001 0.000 1.033 18 T CB 1.493 70.361 68.868 0.000 0.000 1.079 18 T HN 0.449 nan 8.240 nan 0.000 0.496 19 L N 1.521 122.745 121.223 0.001 0.000 2.265 19 L HA -0.052 4.288 4.340 -0.001 0.000 0.215 19 L C 2.704 179.573 176.870 -0.002 0.000 1.117 19 L CA 0.975 55.815 54.840 0.000 0.000 0.782 19 L CB -0.393 41.667 42.059 0.002 0.000 0.914 19 L HN 0.801 nan 8.230 nan 0.000 0.441 20 V N -4.061 115.852 119.914 -0.002 0.000 3.141 20 V HA -0.177 3.943 4.120 -0.001 0.000 0.265 20 V C 1.931 178.023 176.094 -0.004 0.000 1.126 20 V CA 1.114 63.413 62.300 -0.003 0.000 1.141 20 V CB -0.495 31.326 31.823 -0.002 0.000 0.743 20 V HN 0.406 nan 8.190 nan 0.000 0.492 21 M N -0.168 119.428 119.600 -0.005 0.000 2.541 21 M HA 0.367 4.847 4.480 -0.001 0.000 0.252 21 M C 0.436 176.729 176.300 -0.011 0.000 1.125 21 M CA 0.916 56.211 55.300 -0.008 0.000 1.091 21 M CB 0.086 32.681 32.600 -0.009 0.000 1.420 21 M HN 0.337 nan 8.290 nan 0.000 0.486 22 M N 0.883 120.477 119.600 -0.010 0.000 2.321 22 M HA 0.422 4.901 4.480 -0.001 0.000 0.315 22 M C -0.279 176.015 176.300 -0.010 0.000 1.052 22 M CA -0.521 54.771 55.300 -0.012 0.000 0.936 22 M CB 2.360 34.952 32.600 -0.014 0.000 1.639 22 M HN 0.100 nan 8.290 nan 0.000 0.433 23 R N 0.653 121.146 120.500 -0.011 0.000 2.960 23 R HA 0.853 5.193 4.340 -0.001 0.000 0.249 23 R C -0.962 175.333 176.300 -0.010 0.000 1.192 23 R CA -0.856 55.239 56.100 -0.008 0.000 1.035 23 R CB 1.762 32.058 30.300 -0.008 0.000 1.234 23 R HN 0.569 nan 8.270 nan 0.000 0.493 24 S N -0.673 115.023 115.700 -0.007 0.000 2.513 24 S HA 0.432 4.901 4.470 -0.001 0.000 0.299 24 S C -1.253 173.343 174.600 -0.006 0.000 1.087 24 S CA -0.541 57.655 58.200 -0.006 0.000 1.012 24 S CB 1.315 64.513 63.200 -0.003 0.000 1.044 24 S HN 0.668 nan 8.310 nan 0.000 0.485 25 E N 2.567 122.763 120.200 -0.007 0.000 2.400 25 E HA 0.369 4.719 4.350 -0.001 0.000 0.285 25 E C -1.828 174.768 176.600 -0.005 0.000 1.005 25 E CA -0.699 55.698 56.400 -0.006 0.000 0.816 25 E CB 1.672 31.367 29.700 -0.008 0.000 1.220 25 E HN 0.503 nan 8.360 nan 0.000 0.426 26 V N 4.029 123.941 119.914 -0.004 0.000 2.455 26 V HA 0.415 4.534 4.120 -0.001 0.000 0.273 26 V C 0.095 176.186 176.094 -0.004 0.000 1.045 26 V CA -0.016 62.282 62.300 -0.003 0.000 0.976 26 V CB 0.614 32.436 31.823 -0.001 0.000 0.993 26 V HN 0.468 nan 8.190 nan 0.000 0.475 27 V N 2.269 122.180 119.914 -0.005 0.000 3.178 27 V HA 0.928 5.048 4.120 -0.001 0.000 0.302 27 V C -0.540 175.551 176.094 -0.005 0.000 1.262 27 V CA -0.677 61.619 62.300 -0.005 0.000 1.030 27 V CB 2.355 34.173 31.823 -0.008 0.000 1.074 27 V HN 0.765 nan 8.190 nan 0.000 0.438 28 T N -0.082 114.469 114.554 -0.004 0.000 2.900 28 T HA 0.799 5.148 4.350 -0.001 0.000 0.295 28 T C -2.604 172.094 174.700 -0.004 0.000 1.044 28 T CA -1.198 60.900 62.100 -0.003 0.000 0.995 28 T CB 0.865 69.732 68.868 -0.002 0.000 1.072 28 T HN 0.927 nan 8.240 nan 0.000 0.473 29 P HA 0.231 nan 4.420 nan 0.000 0.267 29 P C -0.397 176.900 177.300 -0.005 0.000 1.195 29 P CA -0.620 62.478 63.100 -0.003 0.000 0.773 29 P CB 0.231 31.930 31.700 -0.003 0.000 0.837 30 V N 1.165 121.078 119.914 -0.002 0.000 2.811 30 V HA 0.426 4.545 4.120 -0.001 0.000 0.302 30 V C 1.039 177.130 176.094 -0.005 0.000 1.063 30 V CA 1.153 63.452 62.300 -0.002 0.000 1.088 30 V CB 0.929 32.755 31.823 0.004 0.000 0.982 30 V HN 0.941 nan 8.190 nan 0.000 0.485 31 G N 4.011 112.803 108.800 -0.013 0.000 3.234 31 G HA2 0.481 4.440 3.960 -0.001 0.000 0.159 31 G HA3 0.481 4.440 3.960 -0.001 0.000 0.159 31 G C -0.284 174.598 174.900 -0.031 0.000 1.175 31 G CA -0.981 44.102 45.100 -0.028 0.000 0.900 31 G HN 0.581 nan 8.290 nan 0.000 0.621 32 I N 3.477 124.000 120.570 -0.079 0.000 2.598 32 I HA 0.133 4.303 4.170 -0.001 0.000 0.284 32 I C -1.641 174.460 176.117 -0.027 0.000 1.140 32 I CA -1.199 60.047 61.300 -0.090 0.000 1.420 32 I CB 1.181 39.019 38.000 -0.271 0.000 1.387 32 I HN 0.181 nan 8.210 nan 0.000 0.553 33 P HA -0.075 nan 4.420 nan 0.000 0.265 33 P C 0.360 177.671 177.300 0.018 0.000 1.187 33 P CA 0.040 63.155 63.100 0.025 0.000 0.766 33 P CB 0.791 32.518 31.700 0.045 0.000 0.820 34 A N 3.800 126.625 122.820 0.009 0.000 1.948 34 A HA -0.251 4.069 4.320 -0.001 0.000 0.220 34 A C 1.971 179.563 177.584 0.014 0.000 1.177 34 A CA 1.851 53.892 52.037 0.006 0.000 0.636 34 A CB -1.043 17.959 19.000 0.004 0.000 0.815 34 A HN 0.488 nan 8.150 nan 0.000 0.449 35 E N 0.527 120.740 120.200 0.022 0.000 2.160 35 E HA -0.144 4.205 4.350 -0.001 0.000 0.195 35 E C 1.063 177.685 176.600 0.035 0.000 0.991 35 E CA 1.293 57.709 56.400 0.025 0.000 0.810 35 E CB -0.285 29.431 29.700 0.027 0.000 0.742 35 E HN 0.541 nan 8.360 nan 0.000 0.466 36 D N -0.440 119.991 120.400 0.052 0.000 2.352 36 D HA 0.037 4.677 4.640 -0.001 0.000 0.232 36 D C 1.482 177.816 176.300 0.057 0.000 1.055 36 D CA 0.065 54.111 54.000 0.076 0.000 0.891 36 D CB -0.052 40.836 40.800 0.147 0.000 0.897 36 D HN 0.229 nan 8.370 nan 0.000 0.529 37 I N 1.385 121.972 120.570 0.029 0.000 2.151 37 I HA -0.248 3.921 4.170 -0.001 0.000 0.243 37 I C -0.593 175.538 176.117 0.023 0.000 1.080 37 I CA 1.231 62.542 61.300 0.018 0.000 1.339 37 I CB -1.245 36.759 38.000 0.007 0.000 1.039 37 I HN 0.018 nan 8.210 nan 0.000 0.409 38 P HA -0.239 nan 4.420 nan 0.000 0.218 38 P C 1.556 178.874 177.300 0.030 0.000 1.154 38 P CA 1.640 64.754 63.100 0.023 0.000 0.872 38 P CB -0.116 31.596 31.700 0.020 0.000 0.790 39 R N -0.354 120.172 120.500 0.045 0.000 2.090 39 R HA -0.021 4.319 4.340 -0.001 0.000 0.228 39 R C 2.177 178.516 176.300 0.065 0.000 1.110 39 R CA 1.023 57.157 56.100 0.057 0.000 0.973 39 R CB -0.736 29.614 30.300 0.084 0.000 0.869 39 R HN 0.155 nan 8.270 nan 0.000 0.440 40 L N 0.925 122.187 121.223 0.064 0.000 2.291 40 L HA 0.019 4.359 4.340 -0.001 0.000 0.214 40 L C 0.498 177.387 176.870 0.032 0.000 1.120 40 L CA -0.018 54.854 54.840 0.054 0.000 0.799 40 L CB -0.075 41.998 42.059 0.023 0.000 0.925 40 L HN -0.035 nan 8.230 nan 0.000 0.446 41 V N 0.987 120.916 119.914 0.024 0.000 2.584 41 V HA -0.110 4.010 4.120 -0.001 0.000 0.303 41 V C 1.198 177.303 176.094 0.018 0.000 1.035 41 V CA 1.234 63.544 62.300 0.016 0.000 1.172 41 V CB 0.722 32.553 31.823 0.014 0.000 0.896 41 V HN 0.687 nan 8.190 nan 0.000 0.486 42 S N 1.366 117.075 115.700 0.014 0.000 2.000 42 S HA -0.206 4.264 4.470 -0.001 0.000 0.243 42 S C 0.369 174.979 174.600 0.017 0.000 1.092 42 S CA 1.081 59.289 58.200 0.014 0.000 1.426 42 S CB -1.294 61.914 63.200 0.014 0.000 1.779 42 S HN 0.667 nan 8.310 nan 0.000 0.565 43 M N 1.485 121.100 119.600 0.024 0.000 2.198 43 M HA 0.270 4.750 4.480 -0.001 0.000 0.315 43 M C 0.559 176.870 176.300 0.019 0.000 1.134 43 M CA 0.822 56.140 55.300 0.029 0.000 1.171 43 M CB 0.224 32.853 32.600 0.049 0.000 1.413 43 M HN 0.257 nan 8.290 nan 0.000 0.467 44 Q N 0.417 120.228 119.800 0.019 0.000 2.345 44 Q HA 0.560 4.900 4.340 -0.001 0.000 0.268 44 Q C -1.338 174.666 176.000 0.008 0.000 1.054 44 Q CA -0.747 55.062 55.803 0.010 0.000 0.835 44 Q CB 2.991 31.735 28.738 0.010 0.000 1.339 44 Q HN 0.474 nan 8.270 nan 0.000 0.447 45 V N 1.548 121.462 119.914 -0.000 0.000 2.567 45 V HA 0.071 4.191 4.120 -0.001 0.000 0.289 45 V C 0.921 177.014 176.094 -0.002 0.000 1.049 45 V CA 0.484 62.780 62.300 -0.006 0.000 0.969 45 V CB 1.733 33.547 31.823 -0.014 0.000 0.995 45 V HN 1.054 nan 8.190 nan 0.000 0.471 46 S N 5.577 121.277 115.700 -0.001 0.000 2.496 46 S HA 0.122 4.592 4.470 -0.001 0.000 0.224 46 S C 0.611 175.211 174.600 -0.001 0.000 0.996 46 S CA -0.080 58.121 58.200 0.001 0.000 0.927 46 S CB -0.042 63.161 63.200 0.005 0.000 0.774 46 S HN 0.820 nan 8.310 nan 0.000 0.524 47 R N 0.022 120.518 120.500 -0.005 0.000 2.764 47 R HA 0.739 5.078 4.340 -0.001 0.000 0.270 47 R C -1.256 175.039 176.300 -0.008 0.000 1.014 47 R CA -0.636 55.461 56.100 -0.006 0.000 0.904 47 R CB 0.947 31.243 30.300 -0.006 0.000 1.236 47 R HN 0.024 nan 8.270 nan 0.000 0.466 48 A N 1.450 124.266 122.820 -0.007 0.000 2.492 48 A HA 0.375 4.695 4.320 -0.001 0.000 0.254 48 A C 0.004 177.581 177.584 -0.011 0.000 1.091 48 A CA -0.391 51.642 52.037 -0.008 0.000 0.768 48 A CB 0.189 19.185 19.000 -0.006 0.000 1.028 48 A HN 0.411 nan 8.150 nan 0.000 0.498 49 V N 6.686 126.592 119.914 -0.013 0.000 2.318 49 V HA 0.288 4.407 4.120 -0.001 0.000 0.271 49 V C -1.989 174.096 176.094 -0.014 0.000 1.030 49 V CA -1.528 60.763 62.300 -0.016 0.000 0.844 49 V CB 0.919 32.729 31.823 -0.022 0.000 1.015 49 V HN 0.830 nan 8.190 nan 0.000 0.460 50 P HA 0.086 nan 4.420 nan 0.000 0.269 50 P C 0.231 177.524 177.300 -0.011 0.000 1.215 50 P CA -0.357 62.737 63.100 -0.010 0.000 0.780 50 P CB 1.110 32.805 31.700 -0.009 0.000 0.898 51 L N 1.392 122.609 121.223 -0.010 0.000 2.593 51 L HA -0.053 4.287 4.340 -0.001 0.000 0.287 51 L C 1.681 178.545 176.870 -0.010 0.000 1.243 51 L CA 1.854 56.689 54.840 -0.009 0.000 0.890 51 L CB -0.722 41.332 42.059 -0.008 0.000 1.134 51 L HN 0.901 nan 8.230 nan 0.000 0.502 52 G N 2.282 111.075 108.800 -0.011 0.000 2.241 52 G HA2 -0.269 3.691 3.960 -0.001 0.000 0.244 52 G HA3 -0.269 3.691 3.960 -0.001 0.000 0.244 52 G C 0.412 175.304 174.900 -0.013 0.000 0.998 52 G CA 0.259 45.352 45.100 -0.011 0.000 0.621 52 G HN 0.589 nan 8.290 nan 0.000 0.519 53 T N 2.854 117.399 114.554 -0.015 0.000 2.870 53 T HA 0.470 4.820 4.350 -0.001 0.000 0.300 53 T C 0.699 175.384 174.700 -0.024 0.000 0.989 53 T CA 0.713 62.801 62.100 -0.018 0.000 1.139 53 T CB 1.164 70.020 68.868 -0.019 0.000 0.920 53 T HN 0.294 nan 8.240 nan 0.000 0.537 54 T N 5.273 119.812 114.554 -0.025 0.000 2.888 54 T HA 0.123 4.473 4.350 -0.001 0.000 0.301 54 T C 0.429 175.102 174.700 -0.045 0.000 1.001 54 T CA -0.609 61.472 62.100 -0.032 0.000 1.147 54 T CB 0.172 69.023 68.868 -0.028 0.000 0.931 54 T HN 0.227 nan 8.240 nan 0.000 0.541 55 L N 4.446 125.632 121.223 -0.061 0.000 2.367 55 L HA 0.303 4.643 4.340 -0.001 0.000 0.275 55 L C 0.331 177.134 176.870 -0.111 0.000 1.129 55 L CA 0.352 55.139 54.840 -0.088 0.000 0.839 55 L CB 0.554 42.544 42.059 -0.115 0.000 1.133 55 L HN 0.578 nan 8.230 nan 0.000 0.453 56 M N 5.528 125.064 119.600 -0.107 0.000 2.578 56 M HA 0.343 4.823 4.480 -0.001 0.000 0.321 56 M C -1.433 174.777 176.300 -0.150 0.000 1.182 56 M CA -2.163 53.076 55.300 -0.102 0.000 0.965 56 M CB 1.342 33.911 32.600 -0.052 0.000 1.694 56 M HN 0.137 nan 8.290 nan 0.000 0.461 57 P HA -0.190 nan 4.420 nan 0.000 0.216 57 P C 0.616 177.916 177.300 0.001 0.000 1.153 57 P CA 1.516 64.545 63.100 -0.119 0.000 0.858 57 P CB -0.019 31.770 31.700 0.148 0.000 0.789 58 D N -1.584 118.823 120.400 0.011 0.000 2.378 58 D HA -0.083 4.557 4.640 -0.001 0.000 0.227 58 D C 1.267 177.568 176.300 0.001 0.000 1.012 58 D CA 0.697 54.711 54.000 0.023 0.000 0.905 58 D CB -0.595 40.217 40.800 0.020 0.000 0.895 58 D HN 0.273 nan 8.370 nan 0.000 0.532 59 M N 0.024 119.607 119.600 -0.029 0.000 2.382 59 M HA 0.136 4.616 4.480 -0.001 0.000 0.247 59 M C -0.030 176.253 176.300 -0.028 0.000 1.104 59 M CA 0.078 55.360 55.300 -0.030 0.000 1.030 59 M CB 1.551 34.123 32.600 -0.046 0.000 1.424 59 M HN -0.215 nan 8.290 nan 0.000 0.486 60 V N 1.737 121.635 119.914 -0.027 0.000 2.417 60 V HA 0.263 4.383 4.120 -0.001 0.000 0.291 60 V C -0.151 175.975 176.094 0.054 0.000 1.024 60 V CA -1.104 61.194 62.300 -0.003 0.000 0.861 60 V CB 1.502 33.295 31.823 -0.049 0.000 0.985 60 V HN 0.194 nan 8.190 nan 0.000 0.436 61 K N 3.065 123.492 120.400 0.044 0.000 2.322 61 K HA 0.513 4.832 4.320 -0.001 0.000 0.283 61 K C 1.124 177.765 176.600 0.068 0.000 1.042 61 K CA 0.538 56.855 56.287 0.049 0.000 0.958 61 K CB 0.819 33.337 32.500 0.031 0.000 0.984 61 K HN 1.099 nan 8.250 nan 0.000 0.473 62 G N 2.078 110.920 108.800 0.070 0.000 2.157 62 G HA2 -0.308 3.651 3.960 -0.001 0.000 0.248 62 G HA3 -0.308 3.651 3.960 -0.001 0.000 0.248 62 G C -0.500 174.452 174.900 0.087 0.000 0.979 62 G CA -0.119 45.017 45.100 0.060 0.000 0.650 62 G HN 0.641 nan 8.290 nan 0.000 0.529 63 Y N 1.453 121.753 120.300 -0.000 0.000 2.316 63 Y HA 0.593 5.143 4.550 -0.000 0.000 0.331 63 Y C 0.188 176.088 175.900 -0.000 0.000 1.083 63 Y CA -0.156 57.944 58.100 -0.000 0.000 1.206 63 Y CB 1.148 39.608 38.460 -0.000 0.000 1.195 63 Y HN 0.810 nan 8.280 nan 0.000 0.497 64 A N 4.888 127.334 122.820 -0.624 0.000 2.459 64 A HA 0.813 5.133 4.320 -0.001 0.000 0.296 64 A C -1.144 175.966 177.584 -0.790 0.000 1.039 64 A CA -0.293 51.432 52.037 -0.520 0.000 0.698 64 A CB 0.606 19.469 19.000 -0.229 0.000 1.261 64 A HN 1.074 nan 8.150 nan 0.000 0.405 65 A N 0.000 122.446 122.820 -0.623 0.000 2.254 65 A HA 0.000 4.320 4.320 -0.001 0.000 0.244 65 A CA 0.000 51.795 52.037 -0.403 0.000 0.836 65 A CB 0.000 18.937 19.000 -0.105 0.000 0.831 65 A HN 0.000 nan 8.150 nan 0.000 0.486