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 3mb2_1_C DATA FIRST_RESID 1 DATA SEQUENCE MLLLRITMLE GRSTEQKAEL ARALSAAAAA AFDVPLAEVR LIIQEVPPTH DATA SEQUENCE WTVGGISMAE LR 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 1 M HA 0.000 nan 4.480 nan 0.000 0.227 1 M C 0.000 176.290 176.300 -0.016 0.000 1.140 1 M CA 0.000 55.294 55.300 -0.010 0.000 0.988 1 M CB 0.000 32.591 32.600 -0.016 0.000 1.302 2 L N 5.393 126.616 121.223 -0.000 0.000 2.491 2 L HA 0.766 5.101 4.340 -0.009 0.000 0.267 2 L C -2.452 174.428 176.870 0.018 0.000 0.971 2 L CA -0.230 54.613 54.840 0.005 0.000 0.857 2 L CB 1.958 44.043 42.059 0.043 0.000 1.226 2 L HN 0.851 nan 8.230 nan 0.000 0.408 3 L N 5.278 126.507 121.223 0.009 0.000 2.385 3 L HA 0.701 5.036 4.340 -0.009 0.000 0.273 3 L C -1.619 175.266 176.870 0.026 0.000 0.990 3 L CA -0.457 54.394 54.840 0.017 0.000 0.821 3 L CB 1.672 43.736 42.059 0.008 0.000 1.279 3 L HN 0.551 nan 8.230 nan 0.000 0.412 4 L N 4.550 125.794 121.223 0.035 0.000 2.346 4 L HA 0.652 4.987 4.340 -0.009 0.000 0.274 4 L C -0.592 176.300 176.870 0.036 0.000 1.007 4 L CA -0.792 54.073 54.840 0.041 0.000 0.818 4 L CB 1.893 43.983 42.059 0.053 0.000 1.284 4 L HN 0.662 nan 8.230 nan 0.000 0.424 5 R N 2.576 123.099 120.500 0.038 0.000 2.513 5 R HA 0.659 4.993 4.340 -0.009 0.000 0.301 5 R C -1.486 174.843 176.300 0.050 0.000 0.968 5 R CA -0.461 55.663 56.100 0.040 0.000 0.872 5 R CB 1.708 32.029 30.300 0.036 0.000 1.177 5 R HN 0.636 nan 8.270 nan 0.000 0.444 6 I N 3.301 123.901 120.570 0.048 0.000 2.377 6 I HA 0.308 4.472 4.170 -0.009 0.000 0.293 6 I C -0.352 175.807 176.117 0.069 0.000 0.987 6 I CA -0.575 60.758 61.300 0.055 0.000 1.185 6 I CB 2.335 40.356 38.000 0.035 0.000 1.341 6 I HN 0.572 nan 8.210 nan 0.000 0.455 7 T N 7.823 122.442 114.554 0.108 0.000 2.792 7 T HA 0.752 5.096 4.350 -0.009 0.000 0.280 7 T C -0.344 174.437 174.700 0.136 0.000 0.990 7 T CA -0.633 61.559 62.100 0.153 0.000 0.960 7 T CB 1.148 70.151 68.868 0.226 0.000 0.939 7 T HN 0.628 nan 8.240 nan 0.000 0.439 8 M N 1.374 120.999 119.600 0.042 0.000 2.773 8 M HA 0.651 5.125 4.480 -0.009 0.000 0.270 8 M C -1.899 174.314 176.300 -0.144 0.000 1.238 8 M CA -1.330 53.880 55.300 -0.150 0.000 0.832 8 M CB 1.025 33.548 32.600 -0.129 0.000 1.672 8 M HN 0.135 nan 8.290 nan 0.000 0.480 9 L N 2.176 123.232 121.223 -0.278 0.000 2.426 9 L HA 0.333 4.667 4.340 -0.009 0.000 0.271 9 L C 0.283 177.088 176.870 -0.108 0.000 1.169 9 L CA 0.575 55.299 54.840 -0.193 0.000 0.836 9 L CB 0.401 42.296 42.059 -0.274 0.000 1.112 9 L HN 0.790 nan 8.230 nan 0.000 0.465 10 E N 1.360 121.522 120.200 -0.063 0.000 2.467 10 E HA 0.284 4.628 4.350 -0.009 0.000 0.264 10 E C 0.735 177.301 176.600 -0.058 0.000 1.020 10 E CA 1.118 57.488 56.400 -0.050 0.000 0.945 10 E CB 0.287 29.962 29.700 -0.042 0.000 0.942 10 E HN 0.823 nan 8.360 nan 0.000 0.449 11 G N 2.033 110.805 108.800 -0.047 0.000 2.296 11 G HA2 -0.154 3.801 3.960 -0.009 0.000 0.188 11 G HA3 -0.154 3.801 3.960 -0.009 0.000 0.188 11 G C 0.028 174.903 174.900 -0.042 0.000 1.000 11 G CA -0.623 44.450 45.100 -0.044 0.000 0.672 11 G HN 0.277 nan 8.290 nan 0.000 0.483 12 R N 1.488 121.961 120.500 -0.044 0.000 2.577 12 R HA 0.664 4.998 4.340 -0.009 0.000 0.269 12 R C 1.054 177.336 176.300 -0.029 0.000 1.084 12 R CA 0.268 56.344 56.100 -0.039 0.000 1.163 12 R CB 0.802 31.076 30.300 -0.043 0.000 1.100 12 R HN 0.627 nan 8.270 nan 0.000 0.547 13 S N -1.098 114.587 115.700 -0.025 0.000 2.645 13 S HA 0.062 4.527 4.470 -0.009 0.000 0.266 13 S C 1.262 175.852 174.600 -0.017 0.000 1.258 13 S CA 0.028 58.217 58.200 -0.019 0.000 0.990 13 S CB 0.903 64.093 63.200 -0.017 0.000 0.967 13 S HN 0.643 nan 8.310 nan 0.000 0.556 14 T N -1.281 113.266 114.554 -0.013 0.000 2.985 14 T HA -0.023 4.321 4.350 -0.009 0.000 0.266 14 T C 1.404 176.098 174.700 -0.010 0.000 1.076 14 T CA 0.759 62.853 62.100 -0.010 0.000 1.135 14 T CB -0.482 68.381 68.868 -0.008 0.000 0.890 14 T HN 0.742 nan 8.240 nan 0.000 0.480 15 E N 2.012 122.206 120.200 -0.010 0.000 2.107 15 E HA -0.148 4.196 4.350 -0.009 0.000 0.191 15 E C 2.153 178.746 176.600 -0.011 0.000 0.982 15 E CA 0.905 57.299 56.400 -0.009 0.000 0.809 15 E CB -0.677 29.018 29.700 -0.009 0.000 0.756 15 E HN 0.617 nan 8.360 nan 0.000 0.459 16 Q N 0.848 120.640 119.800 -0.014 0.000 2.084 16 Q HA -0.072 4.263 4.340 -0.009 0.000 0.202 16 Q C 2.172 178.163 176.000 -0.015 0.000 0.978 16 Q CA 1.493 57.286 55.803 -0.016 0.000 0.844 16 Q CB -0.092 28.633 28.738 -0.022 0.000 0.898 16 Q HN 0.250 nan 8.270 nan 0.000 0.426 17 K N 0.042 120.434 120.400 -0.014 0.000 2.097 17 K HA -0.080 4.234 4.320 -0.009 0.000 0.205 17 K C 2.016 178.612 176.600 -0.006 0.000 1.050 17 K CA 1.086 57.366 56.287 -0.011 0.000 0.938 17 K CB -0.071 32.423 32.500 -0.010 0.000 0.718 17 K HN 0.131 nan 8.250 nan 0.000 0.442 18 A N 1.066 123.883 122.820 -0.006 0.000 1.929 18 A HA -0.164 4.150 4.320 -0.009 0.000 0.216 18 A C 2.012 179.594 177.584 -0.003 0.000 1.176 18 A CA 1.512 53.547 52.037 -0.003 0.000 0.628 18 A CB -0.290 18.709 19.000 -0.003 0.000 0.816 18 A HN 0.221 nan 8.150 nan 0.000 0.444 19 E N -0.200 119.996 120.200 -0.006 0.000 2.106 19 E HA -0.133 4.212 4.350 -0.009 0.000 0.192 19 E C 1.695 178.292 176.600 -0.005 0.000 0.984 19 E CA 0.811 57.207 56.400 -0.006 0.000 0.806 19 E CB -0.354 29.341 29.700 -0.008 0.000 0.750 19 E HN 0.316 nan 8.360 nan 0.000 0.458 20 L N 0.370 121.589 121.223 -0.006 0.000 2.017 20 L HA -0.049 4.285 4.340 -0.009 0.000 0.208 20 L C 2.308 179.179 176.870 0.002 0.000 1.073 20 L CA 2.093 56.931 54.840 -0.003 0.000 0.745 20 L CB -1.398 40.658 42.059 -0.006 0.000 0.894 20 L HN 0.252 nan 8.230 nan 0.000 0.432 21 A N -1.161 121.661 122.820 0.003 0.000 1.930 21 A HA -0.206 4.109 4.320 -0.009 0.000 0.217 21 A C 2.540 180.128 177.584 0.008 0.000 1.175 21 A CA 1.543 53.585 52.037 0.008 0.000 0.627 21 A CB -0.471 18.533 19.000 0.008 0.000 0.815 21 A HN 0.377 nan 8.150 nan 0.000 0.443 22 R N -0.504 119.998 120.500 0.004 0.000 2.062 22 R HA -0.025 4.309 4.340 -0.009 0.000 0.229 22 R C 2.286 178.587 176.300 0.001 0.000 1.128 22 R CA 1.317 57.418 56.100 0.003 0.000 0.960 22 R CB -0.328 29.972 30.300 0.000 0.000 0.855 22 R HN 0.423 nan 8.270 nan 0.000 0.432 23 A N 0.739 123.558 122.820 -0.001 0.000 1.968 23 A HA -0.026 4.288 4.320 -0.009 0.000 0.217 23 A C 2.131 179.713 177.584 -0.003 0.000 1.169 23 A CA 0.779 52.814 52.037 -0.005 0.000 0.638 23 A CB -0.258 18.738 19.000 -0.007 0.000 0.812 23 A HN 0.304 nan 8.150 nan 0.000 0.446 24 L N -0.773 120.452 121.223 0.004 0.000 2.131 24 L HA -0.082 4.252 4.340 -0.009 0.000 0.206 24 L C 2.778 179.659 176.870 0.019 0.000 1.087 24 L CA 1.088 55.935 54.840 0.011 0.000 0.767 24 L CB -0.372 41.699 42.059 0.020 0.000 0.917 24 L HN 0.276 nan 8.230 nan 0.000 0.441 25 S N 0.301 116.014 115.700 0.021 0.000 2.359 25 S HA -0.220 4.245 4.470 -0.009 0.000 0.224 25 S C 2.203 176.813 174.600 0.017 0.000 1.035 25 S CA 1.444 59.660 58.200 0.027 0.000 1.018 25 S CB -0.338 62.875 63.200 0.022 0.000 0.876 25 S HN 0.502 nan 8.310 nan 0.000 0.448 26 A N 1.278 124.100 122.820 0.004 0.000 1.930 26 A HA 0.189 4.504 4.320 -0.009 0.000 0.217 26 A C 2.314 179.884 177.584 -0.023 0.000 1.175 26 A CA 1.591 53.624 52.037 -0.005 0.000 0.627 26 A CB -0.929 18.066 19.000 -0.008 0.000 0.815 26 A HN 0.509 nan 8.150 nan 0.000 0.443 27 A N -0.069 122.733 122.820 -0.030 0.000 1.898 27 A HA 0.213 4.528 4.320 -0.009 0.000 0.216 27 A C 2.500 180.016 177.584 -0.113 0.000 1.181 27 A CA 1.898 53.894 52.037 -0.068 0.000 0.620 27 A CB -0.991 17.972 19.000 -0.061 0.000 0.819 27 A HN 0.980 nan 8.150 nan 0.000 0.442 28 A N 0.077 122.869 122.820 -0.047 0.000 1.877 28 A HA 0.118 4.433 4.320 -0.009 0.000 0.216 28 A C 2.540 180.143 177.584 0.032 0.000 1.186 28 A CA 2.290 54.333 52.037 0.010 0.000 0.620 28 A CB -1.173 17.928 19.000 0.169 0.000 0.822 28 A HN 1.108 nan 8.150 nan 0.000 0.443 29 A N -0.254 122.589 122.820 0.038 0.000 1.917 29 A HA 0.072 4.386 4.320 -0.009 0.000 0.219 29 A C 2.511 180.095 177.584 0.001 0.000 1.182 29 A CA 2.531 54.593 52.037 0.041 0.000 0.633 29 A CB -1.031 17.985 19.000 0.027 0.000 0.819 29 A HN 1.091 nan 8.150 nan 0.000 0.448 30 A N -0.481 122.311 122.820 -0.048 0.000 1.872 30 A HA 0.281 4.595 4.320 -0.009 0.000 0.214 30 A C 2.538 180.047 177.584 -0.124 0.000 1.187 30 A CA 1.865 53.863 52.037 -0.066 0.000 0.614 30 A CB -1.116 17.845 19.000 -0.066 0.000 0.826 30 A HN 1.097 nan 8.150 nan 0.000 0.442 31 A N -1.048 121.615 122.820 -0.262 0.000 1.908 31 A HA -0.046 4.268 4.320 -0.009 0.000 0.218 31 A C 1.720 179.086 177.584 -0.363 0.000 1.181 31 A CA 1.456 53.231 52.037 -0.437 0.000 0.627 31 A CB -0.713 17.810 19.000 -0.795 0.000 0.818 31 A HN 0.546 nan 8.150 nan 0.000 0.445 32 F N -0.546 119.407 119.950 0.004 0.000 2.641 32 F HA 0.166 4.687 4.527 -0.010 0.000 0.302 32 F C -0.133 175.669 175.800 0.003 0.000 1.098 32 F CA -0.225 57.777 58.000 0.004 0.000 1.318 32 F CB 0.142 39.145 39.000 0.004 0.000 1.035 32 F HN 0.088 nan 8.300 nan 0.000 0.551 33 D N 1.483 121.952 120.400 0.116 0.000 2.740 33 D HA -0.154 4.481 4.640 -0.009 0.000 0.231 33 D C -0.381 175.968 176.300 0.082 0.000 1.194 33 D CA 0.723 54.768 54.000 0.075 0.000 0.673 33 D CB -0.874 39.962 40.800 0.060 0.000 0.995 33 D HN 0.213 nan 8.370 nan 0.000 0.411 34 V N -2.563 117.403 119.914 0.088 0.000 2.823 34 V HA 0.828 4.943 4.120 -0.009 0.000 0.312 34 V C -2.532 173.590 176.094 0.048 0.000 1.072 34 V CA -2.229 60.111 62.300 0.067 0.000 0.937 34 V CB 2.570 34.438 31.823 0.075 0.000 1.013 34 V HN -0.157 nan 8.190 nan 0.000 0.430 35 P HA 0.137 nan 4.420 nan 0.000 0.264 35 P C 0.782 178.099 177.300 0.027 0.000 1.193 35 P CA -0.055 63.061 63.100 0.026 0.000 0.763 35 P CB 0.791 32.503 31.700 0.020 0.000 0.810 36 L N 5.060 126.297 121.223 0.023 0.000 2.085 36 L HA -0.314 4.020 4.340 -0.009 0.000 0.218 36 L C 2.069 178.951 176.870 0.020 0.000 1.080 36 L CA 2.628 57.481 54.840 0.021 0.000 0.776 36 L CB -1.383 40.684 42.059 0.014 0.000 0.891 36 L HN 0.465 nan 8.230 nan 0.000 0.437 37 A N -1.628 121.202 122.820 0.017 0.000 2.125 37 A HA -0.196 4.118 4.320 -0.009 0.000 0.219 37 A C 2.123 179.717 177.584 0.016 0.000 1.156 37 A CA 1.662 53.707 52.037 0.014 0.000 0.671 37 A CB -0.547 18.460 19.000 0.011 0.000 0.794 37 A HN 0.650 nan 8.150 nan 0.000 0.459 38 E N -0.677 119.535 120.200 0.020 0.000 2.442 38 E HA 0.099 4.444 4.350 -0.009 0.000 0.195 38 E C -0.375 176.239 176.600 0.023 0.000 1.030 38 E CA -0.219 56.193 56.400 0.020 0.000 0.869 38 E CB 0.285 29.997 29.700 0.020 0.000 0.857 38 E HN 0.351 nan 8.360 nan 0.000 0.505 39 V N 3.158 123.089 119.914 0.029 0.000 2.508 39 V HA 0.118 4.232 4.120 -0.009 0.000 0.281 39 V C 0.317 176.428 176.094 0.027 0.000 1.041 39 V CA -0.042 62.279 62.300 0.035 0.000 1.016 39 V CB 0.640 32.489 31.823 0.044 0.000 0.984 39 V HN 0.131 nan 8.190 nan 0.000 0.478 40 R N 4.905 125.421 120.500 0.026 0.000 2.732 40 R HA 0.795 5.129 4.340 -0.009 0.000 0.278 40 R C -1.019 175.296 176.300 0.025 0.000 0.976 40 R CA -0.840 55.273 56.100 0.022 0.000 0.963 40 R CB 2.471 32.781 30.300 0.017 0.000 1.150 40 R HN 0.644 nan 8.270 nan 0.000 0.478 41 L N 1.980 123.217 121.223 0.023 0.000 2.455 41 L HA 0.592 4.926 4.340 -0.009 0.000 0.264 41 L C -1.500 175.383 176.870 0.021 0.000 0.968 41 L CA -0.655 54.200 54.840 0.025 0.000 0.827 41 L CB 2.090 44.164 42.059 0.026 0.000 1.317 41 L HN 0.582 nan 8.230 nan 0.000 0.407 42 I N 4.957 125.541 120.570 0.024 0.000 2.498 42 I HA 0.453 4.617 4.170 -0.009 0.000 0.290 42 I C -0.817 175.315 176.117 0.026 0.000 1.032 42 I CA -0.436 60.877 61.300 0.023 0.000 1.073 42 I CB 2.206 40.221 38.000 0.024 0.000 1.251 42 I HN 0.470 nan 8.210 nan 0.000 0.426 43 I N 5.739 126.323 120.570 0.023 0.000 2.404 43 I HA 0.350 4.515 4.170 -0.009 0.000 0.293 43 I C -0.495 175.639 176.117 0.029 0.000 0.992 43 I CA -0.417 60.897 61.300 0.024 0.000 1.149 43 I CB 1.444 39.453 38.000 0.014 0.000 1.315 43 I HN 0.460 nan 8.210 nan 0.000 0.446 44 Q N 5.989 125.813 119.800 0.040 0.000 2.330 44 Q HA 0.456 4.790 4.340 -0.009 0.000 0.269 44 Q C -1.175 174.857 176.000 0.053 0.000 1.022 44 Q CA -0.730 55.103 55.803 0.049 0.000 0.796 44 Q CB 2.863 31.638 28.738 0.063 0.000 1.271 44 Q HN 0.546 nan 8.270 nan 0.000 0.450 45 E N 1.258 121.483 120.200 0.043 0.000 2.212 45 E HA 0.583 4.927 4.350 -0.009 0.000 0.270 45 E C -0.801 175.836 176.600 0.061 0.000 0.956 45 E CA -0.826 55.595 56.400 0.035 0.000 0.825 45 E CB 2.327 32.032 29.700 0.008 0.000 1.167 45 E HN 0.384 nan 8.360 nan 0.000 0.400 46 V N -0.956 118.999 119.914 0.069 0.000 3.007 46 V HA 0.612 4.726 4.120 -0.009 0.000 0.311 46 V C -2.851 173.263 176.094 0.033 0.000 1.120 46 V CA -2.643 59.717 62.300 0.101 0.000 0.980 46 V CB 1.949 33.916 31.823 0.241 0.000 1.033 46 V HN 0.492 nan 8.190 nan 0.000 0.429 47 P HA 0.388 nan 4.420 nan 0.000 0.276 47 P C -2.335 174.950 177.300 -0.026 0.000 1.252 47 P CA -1.752 61.280 63.100 -0.114 0.000 0.802 47 P CB 0.343 31.880 31.700 -0.272 0.000 1.035 48 P HA -0.131 nan 4.420 nan 0.000 0.221 48 P C 1.236 178.598 177.300 0.103 0.000 1.145 48 P CA 1.779 64.906 63.100 0.045 0.000 0.795 48 P CB -0.852 30.855 31.700 0.012 0.000 0.775 49 T N -5.710 108.883 114.554 0.065 0.000 3.118 49 T HA -0.056 4.288 4.350 -0.009 0.000 0.260 49 T C 1.084 175.988 174.700 0.340 0.000 1.139 49 T CA 0.925 63.117 62.100 0.154 0.000 1.085 49 T CB -0.833 68.106 68.868 0.118 0.000 0.934 49 T HN 0.141 nan 8.240 nan 0.000 0.518 50 H N -1.294 117.843 119.070 0.112 0.000 2.784 50 H HA 0.366 4.917 4.556 -0.009 0.000 0.273 50 H C -0.744 174.681 175.328 0.161 0.000 1.112 50 H CA -1.567 54.542 56.048 0.102 0.000 1.162 50 H CB 0.199 30.019 29.762 0.097 0.000 1.586 50 H HN 0.442 nan 8.280 nan 0.000 0.548 51 W N 1.395 122.767 121.300 0.120 0.000 2.600 51 W HA 0.516 5.176 4.660 0.000 0.000 0.325 51 W C -1.268 175.278 176.519 0.045 0.000 1.034 51 W CA -0.377 57.007 57.345 0.065 0.000 1.226 51 W CB 1.981 31.470 29.460 0.048 0.000 1.379 51 W HN -0.215 nan 8.180 nan 0.000 0.466 52 T N 4.675 119.149 114.554 -0.132 0.000 2.886 52 T HA 0.442 4.786 4.350 -0.009 0.000 0.292 52 T C -1.208 173.433 174.700 -0.097 0.000 1.012 52 T CA -0.377 61.700 62.100 -0.037 0.000 0.982 52 T CB 1.764 70.588 68.868 -0.073 0.000 1.018 52 T HN 0.325 nan 8.240 nan 0.000 0.451 53 V N 2.683 122.618 119.914 0.034 0.000 2.638 53 V HA 0.781 4.895 4.120 -0.009 0.000 0.306 53 V C 0.608 176.715 176.094 0.021 0.000 1.052 53 V CA 0.568 62.884 62.300 0.027 0.000 0.885 53 V CB 1.087 32.980 31.823 0.116 0.000 0.999 53 V HN 1.229 nan 8.190 nan 0.000 0.424 54 G N 3.785 112.584 108.800 -0.001 0.000 2.225 54 G HA2 0.038 3.992 3.960 -0.009 0.000 0.267 54 G HA3 0.038 3.992 3.960 -0.009 0.000 0.267 54 G C 1.579 176.477 174.900 -0.005 0.000 1.024 54 G CA 1.029 46.129 45.100 0.000 0.000 0.784 54 G HN 2.755 nan 8.290 nan 0.000 0.507 55 G N -1.670 107.119 108.800 -0.018 0.000 2.184 55 G HA2 -0.269 3.685 3.960 -0.009 0.000 0.264 55 G HA3 -0.269 3.685 3.960 -0.009 0.000 0.264 55 G C 0.327 175.226 174.900 -0.001 0.000 0.975 55 G CA 0.638 45.728 45.100 -0.017 0.000 0.642 55 G HN 1.383 nan 8.290 nan 0.000 0.536 56 I N 1.948 122.528 120.570 0.016 0.000 2.406 56 I HA 0.439 4.603 4.170 -0.009 0.000 0.290 56 I C 0.994 177.146 176.117 0.059 0.000 0.999 56 I CA -0.448 60.872 61.300 0.033 0.000 1.124 56 I CB 1.905 39.925 38.000 0.033 0.000 1.289 56 I HN 0.299 nan 8.210 nan 0.000 0.441 57 S N 5.290 121.030 115.700 0.067 0.000 2.579 57 S HA 0.080 4.545 4.470 -0.009 0.000 0.275 57 S C 0.968 175.635 174.600 0.110 0.000 1.345 57 S CA -0.432 57.830 58.200 0.103 0.000 1.031 57 S CB 1.008 64.268 63.200 0.101 0.000 0.892 57 S HN 0.668 nan 8.310 nan 0.000 0.529 58 M N 3.029 122.720 119.600 0.152 0.000 2.213 58 M HA 0.022 4.496 4.480 -0.009 0.000 0.263 58 M C 2.300 178.641 176.300 0.068 0.000 1.062 58 M CA 1.834 57.206 55.300 0.119 0.000 1.105 58 M CB -1.341 31.333 32.600 0.124 0.000 1.385 58 M HN 0.992 nan 8.290 nan 0.000 0.417 59 A N -0.757 122.102 122.820 0.065 0.000 1.986 59 A HA -0.163 4.151 4.320 -0.009 0.000 0.220 59 A C 1.067 178.671 177.584 0.034 0.000 1.171 59 A CA 1.310 53.371 52.037 0.041 0.000 0.640 59 A CB -0.834 18.190 19.000 0.040 0.000 0.811 59 A HN 0.457 nan 8.150 nan 0.000 0.451 60 E N 0.010 120.235 120.200 0.041 0.000 1.800 60 E HA 0.352 4.697 4.350 -0.009 0.000 0.262 60 E C -0.929 175.689 176.600 0.031 0.000 1.219 60 E CA 0.481 56.901 56.400 0.033 0.000 1.051 60 E CB -0.384 29.337 29.700 0.034 0.000 1.074 60 E HN 0.474 nan 8.360 nan 0.000 0.433 61 L N 3.220 124.457 121.223 0.023 0.000 2.490 61 L HA 0.490 4.825 4.340 -0.009 0.000 0.256 61 L C -0.061 176.816 176.870 0.012 0.000 1.089 61 L CA -0.681 54.169 54.840 0.016 0.000 0.916 61 L CB 0.583 42.648 42.059 0.011 0.000 1.188 61 L HN 0.136 nan 8.230 nan 0.000 0.476 62 R N 0.000 120.507 120.500 0.012 0.000 0.000 62 R HA 0.000 4.334 4.340 -0.009 0.000 0.000 62 R CA 0.000 56.109 56.100 0.014 0.000 0.000 62 R CB 0.000 30.307 30.300 0.012 0.000 0.000 62 R HN 0.000 nan 8.270 nan 0.000 0.000