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 2z57_1_B DATA FIRST_RESID 5 DATA SEQUENCE TIRVIVSVDK AKFNPHEVLG IGGHIVYQFK LIPAVVVDVP ANAVGKLKKM DATA SEQUENCE PEVEKVEFDH QAVLL 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 T HA 0.000 nan 4.350 nan 0.000 0.228 5 T C 0.000 174.713 174.700 0.022 0.000 1.109 5 T CA 0.000 62.112 62.100 0.020 0.000 1.349 5 T CB 0.000 68.886 68.868 0.030 0.000 0.612 6 I N 1.425 122.004 120.570 0.016 0.000 2.740 6 I HA 0.785 4.958 4.170 0.005 0.000 0.303 6 I C -0.324 175.792 176.117 -0.000 0.000 1.044 6 I CA -1.489 59.833 61.300 0.036 0.000 1.064 6 I CB 2.146 40.206 38.000 0.100 0.000 1.249 6 I HN 0.595 nan 8.210 nan 0.000 0.433 7 R N 3.846 124.353 120.500 0.011 0.000 2.265 7 R HA 0.722 5.064 4.340 0.005 0.000 0.319 7 R C -0.940 175.346 176.300 -0.024 0.000 1.006 7 R CA -0.474 55.616 56.100 -0.016 0.000 0.880 7 R CB 1.331 31.629 30.300 -0.002 0.000 1.077 7 R HN 0.744 nan 8.270 nan 0.000 0.454 8 V N 1.571 121.444 119.914 -0.067 0.000 3.141 8 V HA 0.687 4.810 4.120 0.005 0.000 0.312 8 V C -0.844 175.203 176.094 -0.079 0.000 1.157 8 V CA -1.175 61.053 62.300 -0.120 0.000 1.041 8 V CB 2.032 33.716 31.823 -0.230 0.000 1.071 8 V HN 0.593 nan 8.190 nan 0.000 0.441 9 I N 1.505 122.026 120.570 -0.082 0.000 2.418 9 I HA 0.612 4.785 4.170 0.005 0.000 0.287 9 I C -0.349 175.735 176.117 -0.055 0.000 1.008 9 I CA -0.504 60.785 61.300 -0.018 0.000 1.104 9 I CB 1.886 39.909 38.000 0.039 0.000 1.264 9 I HN 0.489 nan 8.210 nan 0.000 0.438 10 V N 4.794 124.677 119.914 -0.051 0.000 2.370 10 V HA 0.390 4.513 4.120 0.005 0.000 0.283 10 V C 0.135 176.182 176.094 -0.078 0.000 1.023 10 V CA -0.535 61.722 62.300 -0.071 0.000 0.857 10 V CB 1.479 33.261 31.823 -0.069 0.000 0.985 10 V HN 0.756 nan 8.190 nan 0.000 0.443 11 S N 4.017 119.678 115.700 -0.065 0.000 2.439 11 S HA 0.580 5.053 4.470 0.005 0.000 0.282 11 S C -0.379 174.191 174.600 -0.050 0.000 1.170 11 S CA -0.308 57.854 58.200 -0.064 0.000 1.054 11 S CB 1.143 64.310 63.200 -0.054 0.000 0.956 11 S HN 0.709 nan 8.310 nan 0.000 0.490 12 V N 4.672 124.549 119.914 -0.061 0.000 2.823 12 V HA 0.252 4.374 4.120 0.005 0.000 0.296 12 V C -1.646 174.444 176.094 -0.007 0.000 1.250 12 V CA -1.229 61.059 62.300 -0.019 0.000 0.939 12 V CB 1.940 33.769 31.823 0.010 0.000 1.062 12 V HN 0.921 nan 8.190 nan 0.000 0.433 13 D N 5.178 125.595 120.400 0.027 0.000 2.581 13 D HA -0.098 4.544 4.640 0.005 0.000 0.238 13 D C 1.041 177.388 176.300 0.078 0.000 1.145 13 D CA 0.622 54.645 54.000 0.040 0.000 0.866 13 D CB 0.836 41.659 40.800 0.039 0.000 1.151 13 D HN 0.760 nan 8.370 nan 0.000 0.500 14 K N 2.333 122.771 120.400 0.063 0.000 2.097 14 K HA -0.330 3.993 4.320 0.005 0.000 0.214 14 K C 1.644 178.319 176.600 0.126 0.000 1.052 14 K CA 1.981 58.325 56.287 0.095 0.000 0.932 14 K CB -0.313 32.224 32.500 0.060 0.000 0.716 14 K HN 0.577 nan 8.250 nan 0.000 0.455 15 A N 0.322 123.193 122.820 0.085 0.000 2.206 15 A HA -0.066 4.257 4.320 0.005 0.000 0.211 15 A C 1.687 179.314 177.584 0.072 0.000 1.158 15 A CA 1.218 53.296 52.037 0.069 0.000 0.761 15 A CB -0.071 18.955 19.000 0.044 0.000 0.801 15 A HN 0.428 nan 8.150 nan 0.000 0.473 16 K N -1.525 118.934 120.400 0.099 0.000 2.447 16 K HA 0.238 4.561 4.320 0.005 0.000 0.205 16 K C -0.382 176.299 176.600 0.134 0.000 1.059 16 K CA -0.484 55.855 56.287 0.087 0.000 1.065 16 K CB 0.048 32.587 32.500 0.065 0.000 0.885 16 K HN 0.154 nan 8.250 nan 0.000 0.545 17 F N 2.091 122.048 119.950 0.013 0.000 2.410 17 F HA 0.458 4.991 4.527 0.010 0.000 0.349 17 F C -0.832 174.981 175.800 0.021 0.000 1.117 17 F CA -1.105 56.903 58.000 0.013 0.000 1.104 17 F CB 0.879 39.886 39.000 0.011 0.000 1.122 17 F HN -0.059 nan 8.300 nan 0.000 0.483 18 N N 8.505 126.807 118.700 -0.663 0.000 2.444 18 N HA 0.370 5.113 4.740 0.005 0.000 0.262 18 N C -2.009 172.847 175.510 -1.091 0.000 0.974 18 N CA -2.738 49.915 53.050 -0.662 0.000 0.933 18 N CB 1.751 40.092 38.487 -0.243 0.000 1.137 18 N HN 0.308 nan 8.380 nan 0.000 0.498 19 P HA -0.160 nan 4.420 nan 0.000 0.220 19 P C 0.569 177.630 177.300 -0.398 0.000 1.144 19 P CA 1.385 64.094 63.100 -0.652 0.000 0.800 19 P CB 0.144 31.643 31.700 -0.334 0.000 0.772 20 H N 0.117 119.042 119.070 -0.242 0.000 2.548 20 H HA 0.006 4.565 4.556 0.005 0.000 0.268 20 H C 1.817 177.087 175.328 -0.097 0.000 0.975 20 H CA 0.843 56.817 56.048 -0.124 0.000 1.195 20 H CB 0.067 29.767 29.762 -0.103 0.000 1.397 20 H HN 0.459 nan 8.280 nan 0.000 0.572 21 E N 1.424 121.597 120.200 -0.045 0.000 2.427 21 E HA -0.055 4.298 4.350 0.005 0.000 0.196 21 E C 1.969 178.570 176.600 0.002 0.000 1.028 21 E CA 0.879 57.267 56.400 -0.020 0.000 0.864 21 E CB -0.290 29.390 29.700 -0.034 0.000 0.813 21 E HN 0.325 nan 8.360 nan 0.000 0.514 22 V N -0.924 118.993 119.914 0.004 0.000 2.788 22 V HA -0.048 4.075 4.120 0.005 0.000 0.251 22 V C 2.293 178.401 176.094 0.024 0.000 1.068 22 V CA 0.620 62.937 62.300 0.027 0.000 1.090 22 V CB -0.594 31.262 31.823 0.055 0.000 0.710 22 V HN 0.211 nan 8.190 nan 0.000 0.467 23 L N 1.784 123.023 121.223 0.026 0.000 2.079 23 L HA 0.021 4.364 4.340 0.005 0.000 0.210 23 L C 2.510 179.400 176.870 0.034 0.000 1.081 23 L CA 2.117 56.981 54.840 0.041 0.000 0.752 23 L CB -0.932 41.155 42.059 0.047 0.000 0.896 23 L HN 0.420 nan 8.230 nan 0.000 0.433 24 G N 0.628 109.445 108.800 0.027 0.000 2.450 24 G HA2 -0.275 3.687 3.960 0.005 0.000 0.220 24 G HA3 -0.275 3.687 3.960 0.005 0.000 0.220 24 G C 1.345 176.256 174.900 0.018 0.000 1.130 24 G CA 1.123 46.236 45.100 0.021 0.000 0.760 24 G HN 0.691 nan 8.290 nan 0.000 0.557 25 I N -3.264 117.316 120.570 0.017 0.000 3.861 25 I HA 0.552 4.725 4.170 0.005 0.000 0.329 25 I C 1.356 177.481 176.117 0.013 0.000 1.321 25 I CA 0.294 61.602 61.300 0.012 0.000 1.126 25 I CB 0.231 38.235 38.000 0.008 0.000 1.018 25 I HN 0.163 nan 8.210 nan 0.000 0.407 26 G N 0.862 109.675 108.800 0.022 0.000 2.144 26 G HA2 -0.155 3.807 3.960 0.005 0.000 0.218 26 G HA3 -0.155 3.807 3.960 0.005 0.000 0.218 26 G C 0.360 175.281 174.900 0.035 0.000 0.988 26 G CA -0.291 44.828 45.100 0.032 0.000 0.659 26 G HN 0.837 nan 8.290 nan 0.000 0.522 27 G N -0.529 108.279 108.800 0.014 0.000 2.601 27 G HA2 0.823 4.786 3.960 0.005 0.000 0.317 27 G HA3 0.823 4.786 3.960 0.005 0.000 0.317 27 G C -0.451 174.460 174.900 0.019 0.000 1.246 27 G CA -0.111 44.957 45.100 -0.054 0.000 1.012 27 G HN 1.204 nan 8.290 nan 0.000 0.494 28 H N -1.564 117.511 119.070 0.010 0.000 3.046 28 H HA 0.362 4.923 4.556 0.008 0.000 0.361 28 H C -1.173 174.161 175.328 0.011 0.000 1.235 28 H CA -1.053 54.996 56.048 0.002 0.000 1.146 28 H CB 1.198 30.957 29.762 -0.004 0.000 1.859 28 H HN 0.244 nan 8.280 nan 0.000 0.548 29 I N 2.674 123.328 120.570 0.140 0.000 2.496 29 I HA -0.044 4.129 4.170 0.005 0.000 0.285 29 I C 1.324 177.509 176.117 0.113 0.000 1.080 29 I CA -0.163 61.191 61.300 0.091 0.000 1.404 29 I CB 1.364 39.413 38.000 0.081 0.000 1.403 29 I HN 0.520 nan 8.210 nan 0.000 0.539 30 V N 6.863 126.819 119.914 0.071 0.000 2.690 30 V HA 0.050 4.173 4.120 0.005 0.000 0.240 30 V C -0.234 175.915 176.094 0.091 0.000 1.078 30 V CA 0.525 62.879 62.300 0.089 0.000 1.102 30 V CB -0.047 31.816 31.823 0.065 0.000 0.800 30 V HN 0.724 nan 8.190 nan 0.000 0.479 31 Y N 0.388 120.608 120.300 -0.134 0.000 2.390 31 Y HA 0.450 5.001 4.550 0.001 0.000 0.324 31 Y C -0.904 174.808 175.900 -0.312 0.000 1.151 31 Y CA -0.888 57.067 58.100 -0.240 0.000 1.053 31 Y CB 1.361 39.609 38.460 -0.353 0.000 1.277 31 Y HN 0.145 nan 8.280 nan 0.000 0.432 32 Q N 6.069 125.480 119.800 -0.648 0.000 2.340 32 Q HA 0.336 4.679 4.340 0.005 0.000 0.259 32 Q C -1.200 174.472 176.000 -0.546 0.000 0.964 32 Q CA -0.757 54.784 55.803 -0.437 0.000 0.900 32 Q CB 1.523 30.111 28.738 -0.250 0.000 1.228 32 Q HN 0.561 nan 8.270 nan 0.000 0.449 33 F N 1.850 121.736 119.950 -0.107 0.000 2.529 33 F HA 0.000 4.534 4.527 0.010 0.000 0.365 33 F C 1.573 177.351 175.800 -0.038 0.000 1.102 33 F CA 0.387 58.416 58.000 0.049 0.000 1.271 33 F CB 0.627 39.683 39.000 0.092 0.000 1.120 33 F HN 0.427 nan 8.300 nan 0.000 0.579 34 K N 2.425 122.936 120.400 0.185 0.000 2.167 34 K HA 0.023 4.346 4.320 0.005 0.000 0.203 34 K C 1.311 177.979 176.600 0.112 0.000 1.052 34 K CA 1.093 57.440 56.287 0.099 0.000 0.956 34 K CB 0.055 32.603 32.500 0.080 0.000 0.735 34 K HN 0.610 nan 8.250 nan 0.000 0.451 35 L N 0.724 122.041 121.223 0.156 0.000 2.731 35 L HA 0.306 4.649 4.340 0.005 0.000 0.240 35 L C 0.669 177.560 176.870 0.034 0.000 1.120 35 L CA -0.246 54.644 54.840 0.084 0.000 0.913 35 L CB 0.279 42.386 42.059 0.079 0.000 1.213 35 L HN 0.100 nan 8.230 nan 0.000 0.515 36 I N -3.943 116.644 120.570 0.029 0.000 2.934 36 I HA 0.477 4.649 4.170 0.005 0.000 0.306 36 I C -2.578 173.529 176.117 -0.017 0.000 1.110 36 I CA -2.258 59.009 61.300 -0.054 0.000 1.019 36 I CB 2.175 40.050 38.000 -0.209 0.000 1.227 36 I HN -0.224 nan 8.210 nan 0.000 0.434 37 P HA 0.404 nan 4.420 nan 0.000 0.231 37 P C -0.735 176.528 177.300 -0.061 0.000 1.811 37 P CA 0.183 63.263 63.100 -0.033 0.000 1.051 37 P CB 0.140 31.825 31.700 -0.025 0.000 1.951 38 A N 1.522 124.329 122.820 -0.021 0.000 2.606 38 A HA 0.719 5.041 4.320 0.005 0.000 0.293 38 A C -1.588 176.065 177.584 0.115 0.000 1.082 38 A CA -0.761 51.278 52.037 0.003 0.000 0.685 38 A CB 2.225 21.208 19.000 -0.028 0.000 1.284 38 A HN 0.228 nan 8.150 nan 0.000 0.408 39 V N 1.216 121.122 119.914 -0.014 0.000 2.733 39 V HA 0.602 4.725 4.120 0.005 0.000 0.306 39 V C -1.127 174.969 176.094 0.005 0.000 1.084 39 V CA -0.496 61.747 62.300 -0.095 0.000 0.905 39 V CB 1.960 33.500 31.823 -0.473 0.000 1.010 39 V HN 0.984 nan 8.190 nan 0.000 0.424 40 V N 7.216 127.144 119.914 0.024 0.000 2.461 40 V HA 0.582 4.705 4.120 0.005 0.000 0.275 40 V C 0.153 176.241 176.094 -0.009 0.000 1.047 40 V CA 0.176 62.492 62.300 0.028 0.000 0.955 40 V CB 1.188 33.025 31.823 0.023 0.000 0.988 40 V HN 0.973 nan 8.190 nan 0.000 0.471 41 V N 1.105 120.999 119.914 -0.033 0.000 2.962 41 V HA 0.733 4.856 4.120 0.005 0.000 0.313 41 V C -1.103 174.913 176.094 -0.129 0.000 1.099 41 V CA -0.915 61.343 62.300 -0.071 0.000 0.971 41 V CB 2.502 34.292 31.823 -0.055 0.000 1.028 41 V HN 0.644 nan 8.190 nan 0.000 0.430 42 D N 2.391 122.626 120.400 -0.274 0.000 2.233 42 D HA 0.688 5.331 4.640 0.005 0.000 0.240 42 D C -0.156 175.950 176.300 -0.322 0.000 1.074 42 D CA 0.123 53.930 54.000 -0.322 0.000 0.838 42 D CB 1.834 42.359 40.800 -0.458 0.000 1.124 42 D HN 1.039 nan 8.370 nan 0.000 0.475 43 V N -0.088 119.731 119.914 -0.159 0.000 3.078 43 V HA 0.707 4.830 4.120 0.005 0.000 0.311 43 V C -2.908 173.161 176.094 -0.043 0.000 1.138 43 V CA -2.651 59.590 62.300 -0.098 0.000 1.007 43 V CB 2.126 33.906 31.823 -0.072 0.000 1.045 43 V HN 0.173 nan 8.190 nan 0.000 0.432 44 P HA 0.269 nan 4.420 nan 0.000 0.269 44 P C 0.848 178.156 177.300 0.014 0.000 1.209 44 P CA 0.615 63.719 63.100 0.006 0.000 0.776 44 P CB 0.956 32.664 31.700 0.012 0.000 0.876 45 A N 3.809 126.648 122.820 0.031 0.000 1.958 45 A HA -0.287 4.036 4.320 0.005 0.000 0.221 45 A C 1.651 179.262 177.584 0.045 0.000 1.178 45 A CA 2.481 54.550 52.037 0.054 0.000 0.642 45 A CB -1.743 17.294 19.000 0.062 0.000 0.816 45 A HN 0.764 nan 8.150 nan 0.000 0.453 46 N N 0.459 119.178 118.700 0.031 0.000 2.453 46 N HA 0.121 4.864 4.740 0.005 0.000 0.183 46 N C 1.313 176.831 175.510 0.014 0.000 1.041 46 N CA 1.155 54.219 53.050 0.024 0.000 0.900 46 N CB -0.337 38.162 38.487 0.020 0.000 0.961 46 N HN 0.406 nan 8.380 nan 0.000 0.443 47 A N 0.426 123.249 122.820 0.006 0.000 2.167 47 A HA 0.110 4.433 4.320 0.005 0.000 0.214 47 A C 2.078 179.650 177.584 -0.020 0.000 1.151 47 A CA 0.328 52.361 52.037 -0.006 0.000 0.735 47 A CB -0.461 18.532 19.000 -0.011 0.000 0.802 47 A HN 0.174 nan 8.150 nan 0.000 0.467 48 V N 0.042 119.941 119.914 -0.026 0.000 2.261 48 V HA -0.211 3.912 4.120 0.005 0.000 0.246 48 V C 2.858 178.922 176.094 -0.050 0.000 1.047 48 V CA 2.083 64.343 62.300 -0.067 0.000 1.015 48 V CB -1.469 30.299 31.823 -0.091 0.000 0.642 48 V HN 0.561 nan 8.190 nan 0.000 0.446 49 G N -0.085 108.706 108.800 -0.016 0.000 2.442 49 G HA2 -0.259 3.703 3.960 0.005 0.000 0.219 49 G HA3 -0.259 3.703 3.960 0.005 0.000 0.219 49 G C 1.629 176.525 174.900 -0.007 0.000 1.141 49 G CA 0.986 46.082 45.100 -0.006 0.000 0.763 49 G HN 0.520 nan 8.290 nan 0.000 0.554 50 K N -0.073 120.323 120.400 -0.006 0.000 2.026 50 K HA 0.053 4.376 4.320 0.005 0.000 0.208 50 K C 2.486 179.083 176.600 -0.004 0.000 1.048 50 K CA 0.804 57.090 56.287 -0.002 0.000 0.929 50 K CB -0.346 32.154 32.500 0.001 0.000 0.713 50 K HN 0.261 nan 8.250 nan 0.000 0.439 51 L N 1.349 122.564 121.223 -0.014 0.000 2.042 51 L HA -0.227 4.116 4.340 0.005 0.000 0.210 51 L C 2.371 179.233 176.870 -0.013 0.000 1.076 51 L CA 1.478 56.310 54.840 -0.012 0.000 0.749 51 L CB -0.307 41.732 42.059 -0.034 0.000 0.893 51 L HN 0.154 nan 8.230 nan 0.000 0.432 52 K N -0.303 120.082 120.400 -0.024 0.000 2.057 52 K HA -0.160 4.163 4.320 0.005 0.000 0.207 52 K C 2.127 178.724 176.600 -0.005 0.000 1.049 52 K CA 1.046 57.321 56.287 -0.019 0.000 0.931 52 K CB -0.027 32.460 32.500 -0.022 0.000 0.714 52 K HN 0.138 nan 8.250 nan 0.000 0.440 53 K N 0.540 120.939 120.400 -0.001 0.000 2.211 53 K HA -0.061 4.262 4.320 0.005 0.000 0.204 53 K C 0.823 177.428 176.600 0.007 0.000 1.047 53 K CA 0.762 57.051 56.287 0.004 0.000 0.935 53 K CB -0.195 32.307 32.500 0.004 0.000 0.728 53 K HN 0.272 nan 8.250 nan 0.000 0.452 54 M N 1.804 121.411 119.600 0.011 0.000 2.269 54 M HA -0.010 4.473 4.480 0.005 0.000 0.350 54 M C -1.564 174.747 176.300 0.018 0.000 1.429 54 M CA -1.048 54.263 55.300 0.018 0.000 1.063 54 M CB 0.105 32.722 32.600 0.028 0.000 1.841 54 M HN -0.197 nan 8.290 nan 0.000 0.455 55 P HA -0.209 nan 4.420 nan 0.000 0.216 55 P C 0.971 178.284 177.300 0.023 0.000 1.150 55 P CA 1.265 64.375 63.100 0.017 0.000 0.837 55 P CB -0.075 31.634 31.700 0.015 0.000 0.786 56 E N -0.497 119.723 120.200 0.033 0.000 2.418 56 E HA -0.035 4.318 4.350 0.005 0.000 0.197 56 E C 0.356 176.985 176.600 0.047 0.000 1.026 56 E CA 0.518 56.947 56.400 0.047 0.000 0.862 56 E CB -0.863 28.879 29.700 0.069 0.000 0.799 56 E HN 0.093 nan 8.360 nan 0.000 0.518 57 V N 3.546 123.482 119.914 0.037 0.000 2.368 57 V HA 0.019 4.142 4.120 0.005 0.000 0.266 57 V C 1.229 177.327 176.094 0.006 0.000 1.045 57 V CA -0.224 62.090 62.300 0.024 0.000 0.899 57 V CB 1.335 33.171 31.823 0.021 0.000 1.006 57 V HN 0.079 nan 8.190 nan 0.000 0.470 58 E N 3.537 123.736 120.200 -0.002 0.000 2.122 58 E HA 0.051 4.404 4.350 0.005 0.000 0.190 58 E C 0.589 177.180 176.600 -0.015 0.000 0.977 58 E CA 0.540 56.936 56.400 -0.007 0.000 0.820 58 E CB 0.616 30.309 29.700 -0.010 0.000 0.770 58 E HN 0.598 nan 8.360 nan 0.000 0.462 59 K N -0.121 120.264 120.400 -0.026 0.000 2.578 59 K HA 0.332 4.655 4.320 0.005 0.000 0.269 59 K C -1.839 174.727 176.600 -0.058 0.000 0.941 59 K CA -0.348 55.918 56.287 -0.035 0.000 0.847 59 K CB 2.404 34.886 32.500 -0.031 0.000 1.397 59 K HN -0.215 nan 8.250 nan 0.000 0.422 60 V N 2.980 122.845 119.914 -0.083 0.000 2.487 60 V HA 0.432 4.554 4.120 0.005 0.000 0.298 60 V C -0.893 175.087 176.094 -0.189 0.000 1.028 60 V CA -0.671 61.543 62.300 -0.143 0.000 0.860 60 V CB 1.616 33.333 31.823 -0.176 0.000 0.991 60 V HN 0.750 nan 8.190 nan 0.000 0.427 61 E N 3.423 123.507 120.200 -0.193 0.000 2.222 61 E HA 0.539 4.892 4.350 0.005 0.000 0.267 61 E C -1.217 175.223 176.600 -0.267 0.000 0.884 61 E CA -0.683 55.620 56.400 -0.162 0.000 0.764 61 E CB 2.469 32.147 29.700 -0.036 0.000 1.169 61 E HN 0.484 nan 8.360 nan 0.000 0.413 62 F N 1.054 120.896 119.950 -0.180 0.000 2.490 62 F HA 0.014 4.544 4.527 0.005 0.000 0.336 62 F C 1.149 176.657 175.800 -0.487 0.000 1.178 62 F CA 0.096 57.916 58.000 -0.301 0.000 1.301 62 F CB 0.452 39.274 39.000 -0.297 0.000 1.175 62 F HN 0.330 nan 8.300 nan 0.000 0.593 63 D N 1.663 121.991 120.400 -0.120 0.000 2.393 63 D HA 0.084 4.727 4.640 0.005 0.000 0.232 63 D C -0.013 176.203 176.300 -0.139 0.000 1.192 63 D CA -0.071 53.860 54.000 -0.116 0.000 0.882 63 D CB -0.086 40.703 40.800 -0.018 0.000 1.038 63 D HN 0.300 nan 8.370 nan 0.000 0.499 64 H N 1.726 120.845 119.070 0.081 0.000 2.534 64 H HA 0.324 4.874 4.556 -0.011 0.000 0.364 64 H C 0.337 175.685 175.328 0.032 0.000 1.328 64 H CA -0.203 55.876 56.048 0.052 0.000 1.415 64 H CB 0.804 30.593 29.762 0.045 0.000 1.573 64 H HN 0.375 nan 8.280 nan 0.000 0.601 65 Q N 0.021 119.925 119.800 0.172 0.000 2.337 65 Q HA 0.621 4.964 4.340 0.005 0.000 0.266 65 Q C -0.707 175.330 176.000 0.061 0.000 1.023 65 Q CA -0.939 54.916 55.803 0.086 0.000 0.829 65 Q CB 2.884 31.658 28.738 0.060 0.000 1.306 65 Q HN 0.688 nan 8.270 nan 0.000 0.449 66 A N 1.506 124.351 122.820 0.042 0.000 2.330 66 A HA 0.856 5.179 4.320 0.005 0.000 0.329 66 A C -0.336 177.258 177.584 0.016 0.000 1.135 66 A CA -0.581 51.471 52.037 0.025 0.000 0.817 66 A CB 1.210 20.223 19.000 0.022 0.000 1.269 66 A HN 0.496 nan 8.150 nan 0.000 0.469 67 V N -0.677 119.243 119.914 0.010 0.000 3.074 67 V HA 0.792 4.915 4.120 0.005 0.000 0.314 67 V C -0.251 175.845 176.094 0.004 0.000 1.117 67 V CA -1.165 61.138 62.300 0.006 0.000 1.014 67 V CB 1.105 32.930 31.823 0.004 0.000 1.057 67 V HN 1.299 nan 8.190 nan 0.000 0.438 68 L N 1.375 122.600 121.223 0.003 0.000 2.461 68 L HA 0.587 4.930 4.340 0.005 0.000 0.272 68 L C -0.239 176.632 176.870 0.000 0.000 1.197 68 L CA 0.170 55.011 54.840 0.002 0.000 0.836 68 L CB -0.692 41.368 42.059 0.001 0.000 1.105 68 L HN 0.682 nan 8.230 nan 0.000 0.477 69 L N 0.000 121.223 121.223 -0.000 0.000 0.000 69 L HA 0.000 4.343 4.340 0.005 0.000 0.000 69 L CA 0.000 54.839 54.840 -0.001 0.000 0.000 69 L CB 0.000 42.058 42.059 -0.002 0.000 0.000 69 L HN 0.000 nan 8.230 nan 0.000 0.000