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 1twc_1_J DATA FIRST_RESID 1 DATA SEQUENCE MIVPVRCFSC GKVVGDKWES YLNLLQEDEL DEGTALSRLG LKRYCCRRMI DATA SEQUENCE LTHVDLIEKF LRYN 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 0.000 176.327 176.300 0.045 0.000 1.140 1 M CA 0.000 55.311 55.300 0.018 0.000 0.988 1 M CB 0.000 32.687 32.600 0.145 0.000 1.302 2 I N 0.694 121.329 120.570 0.108 0.000 3.067 2 I HA 0.493 4.663 4.170 -0.000 0.000 0.312 2 I C -0.058 176.103 176.117 0.072 0.000 1.073 2 I CA -1.887 59.445 61.300 0.054 0.000 1.016 2 I CB 1.013 39.005 38.000 -0.013 0.000 1.227 2 I HN 0.020 nan 8.210 nan 0.000 0.456 3 V N 1.370 121.045 119.914 -0.399 0.000 2.599 3 V HA 0.198 4.318 4.120 -0.000 0.000 0.300 3 V C -2.233 173.785 176.094 -0.127 0.000 1.034 3 V CA -1.085 60.974 62.300 -0.403 0.000 1.115 3 V CB -0.737 30.847 31.823 -0.399 0.000 0.934 3 V HN 0.620 nan 8.190 nan 0.000 0.485 4 P HA 0.212 nan 4.420 nan 0.000 0.272 4 P C 0.983 178.206 177.300 -0.129 0.000 1.223 4 P CA -0.318 62.713 63.100 -0.115 0.000 0.784 4 P CB 0.793 32.325 31.700 -0.281 0.000 0.923 5 V N 1.196 121.059 119.914 -0.085 0.000 2.261 5 V HA -0.140 3.980 4.120 -0.000 0.000 0.246 5 V C 1.220 177.261 176.094 -0.089 0.000 1.047 5 V CA 1.738 63.999 62.300 -0.064 0.000 1.015 5 V CB -0.693 31.115 31.823 -0.026 0.000 0.642 5 V HN 0.550 nan 8.190 nan 0.000 0.446 6 R N -1.206 119.223 120.500 -0.119 0.000 2.832 6 R HA 0.392 4.732 4.340 -0.000 0.000 0.271 6 R C -0.559 175.581 176.300 -0.266 0.000 0.996 6 R CA -0.778 55.240 56.100 -0.138 0.000 0.977 6 R CB 0.661 30.920 30.300 -0.068 0.000 1.168 6 R HN 0.279 nan 8.270 nan 0.000 0.482 7 C N 2.339 121.508 119.300 -0.218 0.000 2.437 7 C HA -0.027 4.433 4.460 -0.000 0.000 0.399 7 C C 1.942 176.837 174.990 -0.157 0.000 1.478 7 C CA 0.007 58.891 59.018 -0.223 0.000 1.538 7 C CB -1.564 26.124 27.740 -0.088 0.000 2.506 7 C HN 0.764 nan 8.230 nan 0.000 0.603 8 F N 2.728 122.673 119.950 -0.009 0.000 2.161 8 F HA -0.154 4.373 4.527 -0.000 0.000 0.300 8 F C 2.425 178.219 175.800 -0.010 0.000 1.089 8 F CA 1.707 59.702 58.000 -0.008 0.000 1.282 8 F CB -0.142 38.854 39.000 -0.006 0.000 1.010 8 F HN 0.657 nan 8.300 nan 0.000 0.485 9 S N -0.976 114.818 115.700 0.155 0.000 2.421 9 S HA -0.107 4.363 4.470 -0.000 0.000 0.224 9 S C 1.809 176.430 174.600 0.035 0.000 1.035 9 S CA 0.854 59.107 58.200 0.088 0.000 0.953 9 S CB -0.328 62.907 63.200 0.059 0.000 0.810 9 S HN 0.634 nan 8.310 nan 0.000 0.497 10 C N 0.430 119.734 119.300 0.007 0.000 3.070 10 C HA 0.708 5.168 4.460 -0.000 0.000 0.280 10 C C 1.999 176.983 174.990 -0.011 0.000 1.264 10 C CA -0.006 59.003 59.018 -0.014 0.000 1.690 10 C CB -0.438 27.279 27.740 -0.038 0.000 2.049 10 C HN 0.614 nan 8.230 nan 0.000 0.636 11 G N 1.219 110.015 108.800 -0.007 0.000 2.267 11 G HA2 -0.303 3.657 3.960 -0.000 0.000 0.257 11 G HA3 -0.303 3.657 3.960 -0.000 0.000 0.257 11 G C 0.256 175.140 174.900 -0.026 0.000 0.998 11 G CA 0.512 45.606 45.100 -0.010 0.000 0.620 11 G HN 0.833 nan 8.290 nan 0.000 0.529 12 K N 0.995 121.375 120.400 -0.034 0.000 2.550 12 K HA 0.280 4.600 4.320 -0.000 0.000 0.280 12 K C 0.826 177.400 176.600 -0.044 0.000 0.987 12 K CA 0.040 56.306 56.287 -0.036 0.000 1.048 12 K CB 0.336 32.812 32.500 -0.040 0.000 0.879 12 K HN 0.103 nan 8.250 nan 0.000 0.491 13 V N 4.710 124.605 119.914 -0.032 0.000 2.715 13 V HA -0.013 4.107 4.120 -0.000 0.000 0.299 13 V C 0.864 176.934 176.094 -0.039 0.000 1.054 13 V CA 0.219 62.498 62.300 -0.034 0.000 1.077 13 V CB 1.527 33.339 31.823 -0.019 0.000 0.972 13 V HN 0.749 nan 8.190 nan 0.000 0.484 14 V N 3.251 123.135 119.914 -0.051 0.000 3.400 14 V HA 0.228 4.348 4.120 -0.000 0.000 0.281 14 V C 1.705 177.782 176.094 -0.027 0.000 1.617 14 V CA 0.856 63.127 62.300 -0.047 0.000 1.044 14 V CB 0.830 32.598 31.823 -0.091 0.000 0.858 14 V HN 0.955 nan 8.190 nan 0.000 0.425 15 G N 0.568 109.349 108.800 -0.033 0.000 2.920 15 G HA2 -0.099 3.861 3.960 -0.000 0.000 0.208 15 G HA3 -0.099 3.861 3.960 -0.000 0.000 0.208 15 G C 0.856 175.771 174.900 0.024 0.000 1.159 15 G CA 0.908 45.996 45.100 -0.018 0.000 0.784 15 G HN 0.657 nan 8.290 nan 0.000 0.535 16 D N -0.140 120.277 120.400 0.029 0.000 2.340 16 D HA 0.057 4.697 4.640 -0.000 0.000 0.217 16 D C 1.395 177.735 176.300 0.067 0.000 1.081 16 D CA 0.036 54.062 54.000 0.044 0.000 0.842 16 D CB 0.017 40.832 40.800 0.024 0.000 0.934 16 D HN 0.273 nan 8.370 nan 0.000 0.511 17 K N -0.634 119.823 120.400 0.095 0.000 2.402 17 K HA 0.093 4.413 4.320 -0.000 0.000 0.204 17 K C 1.236 177.962 176.600 0.210 0.000 1.056 17 K CA -0.555 55.798 56.287 0.111 0.000 1.069 17 K CB 0.436 32.982 32.500 0.078 0.000 0.888 17 K HN 0.150 nan 8.250 nan 0.000 0.546 18 W N 2.741 124.032 121.300 -0.014 0.000 2.409 18 W HA -0.099 4.561 4.660 -0.000 0.000 0.299 18 W C 0.989 177.534 176.519 0.043 0.000 1.203 18 W CA 1.376 58.722 57.345 0.002 0.000 1.298 18 W CB 0.324 29.739 29.460 -0.075 0.000 1.127 18 W HN 0.096 nan 8.180 nan 0.000 0.528 19 E N 0.277 120.470 120.200 -0.011 0.000 2.107 19 E HA -0.159 4.191 4.350 -0.000 0.000 0.191 19 E C 2.224 178.734 176.600 -0.150 0.000 0.982 19 E CA 1.745 58.062 56.400 -0.137 0.000 0.809 19 E CB -0.246 29.442 29.700 -0.019 0.000 0.756 19 E HN 0.093 nan 8.360 nan 0.000 0.459 20 S N 0.370 116.035 115.700 -0.059 0.000 2.419 20 S HA -0.181 4.289 4.470 -0.000 0.000 0.233 20 S C 1.657 176.210 174.600 -0.079 0.000 1.016 20 S CA 0.997 59.166 58.200 -0.052 0.000 0.974 20 S CB -0.251 62.951 63.200 0.002 0.000 0.786 20 S HN 0.382 nan 8.310 nan 0.000 0.492 21 Y N 1.496 121.673 120.300 -0.205 0.000 2.262 21 Y HA 0.215 4.765 4.550 -0.000 0.000 0.295 21 Y C 1.903 177.628 175.900 -0.292 0.000 1.121 21 Y CA 0.511 58.487 58.100 -0.207 0.000 1.144 21 Y CB -0.609 37.743 38.460 -0.179 0.000 1.043 21 Y HN 0.099 nan 8.280 nan 0.000 0.528 22 L N 1.222 122.108 121.223 -0.561 0.000 2.027 22 L HA -0.177 4.163 4.340 -0.000 0.000 0.206 22 L C 2.013 178.664 176.870 -0.365 0.000 1.074 22 L CA 1.604 56.084 54.840 -0.600 0.000 0.745 22 L CB -1.164 40.454 42.059 -0.735 0.000 0.898 22 L HN 0.237 nan 8.230 nan 0.000 0.433 23 N N -0.238 118.305 118.700 -0.263 0.000 2.096 23 N HA -0.243 4.497 4.740 -0.000 0.000 0.195 23 N C 1.857 177.261 175.510 -0.177 0.000 1.017 23 N CA 1.653 54.596 53.050 -0.179 0.000 0.870 23 N CB -0.484 37.931 38.487 -0.120 0.000 1.024 23 N HN 0.356 nan 8.380 nan 0.000 0.434 24 L N 0.421 121.525 121.223 -0.198 0.000 2.291 24 L HA -0.014 4.326 4.340 -0.000 0.000 0.214 24 L C 2.046 178.795 176.870 -0.202 0.000 1.120 24 L CA 0.336 55.077 54.840 -0.165 0.000 0.799 24 L CB -0.168 41.809 42.059 -0.136 0.000 0.925 24 L HN 0.122 nan 8.230 nan 0.000 0.446 25 L N -1.196 119.848 121.223 -0.298 0.000 2.127 25 L HA -0.103 4.237 4.340 -0.000 0.000 0.203 25 L C 2.572 179.335 176.870 -0.178 0.000 1.080 25 L CA 0.909 55.591 54.840 -0.262 0.000 0.768 25 L CB -0.441 41.399 42.059 -0.365 0.000 0.924 25 L HN 0.281 nan 8.230 nan 0.000 0.444 26 Q N 0.302 119.997 119.800 -0.176 0.000 2.259 26 Q HA -0.098 4.242 4.340 -0.000 0.000 0.201 26 Q C 1.830 177.770 176.000 -0.099 0.000 0.938 26 Q CA 0.987 56.712 55.803 -0.130 0.000 0.872 26 Q CB 0.478 29.134 28.738 -0.137 0.000 0.971 26 Q HN 0.513 nan 8.270 nan 0.000 0.494 27 E N 0.148 120.286 120.200 -0.103 0.000 2.170 27 E HA -0.098 4.252 4.350 -0.000 0.000 0.191 27 E C 0.166 176.724 176.600 -0.069 0.000 0.981 27 E CA 1.134 57.487 56.400 -0.079 0.000 0.830 27 E CB 0.397 30.052 29.700 -0.075 0.000 0.775 27 E HN 0.305 nan 8.360 nan 0.000 0.470 28 D N -0.645 119.708 120.400 -0.077 0.000 2.540 28 D HA 0.073 4.713 4.640 -0.000 0.000 0.229 28 D C -0.525 175.739 176.300 -0.060 0.000 1.250 28 D CA -0.029 53.935 54.000 -0.060 0.000 0.817 28 D CB 0.519 41.287 40.800 -0.053 0.000 1.060 28 D HN 0.006 nan 8.370 nan 0.000 0.508 29 E N 0.342 120.498 120.200 -0.073 0.000 2.791 29 E HA -0.190 4.159 4.350 -0.000 0.000 0.271 29 E C -0.327 176.237 176.600 -0.059 0.000 1.044 29 E CA 0.236 56.597 56.400 -0.065 0.000 0.814 29 E CB -1.454 28.218 29.700 -0.048 0.000 1.400 29 E HN 0.403 nan 8.360 nan 0.000 0.423 30 L N 1.755 122.937 121.223 -0.068 0.000 2.418 30 L HA 0.141 4.481 4.340 -0.000 0.000 0.265 30 L C 1.169 178.005 176.870 -0.057 0.000 1.143 30 L CA -0.423 54.386 54.840 -0.052 0.000 0.809 30 L CB 0.305 42.335 42.059 -0.049 0.000 1.124 30 L HN 0.066 nan 8.230 nan 0.000 0.456 31 D N 1.150 121.532 120.400 -0.029 0.000 2.424 31 D HA -0.043 4.597 4.640 -0.000 0.000 0.244 31 D C 0.535 176.840 176.300 0.009 0.000 1.134 31 D CA -0.364 53.628 54.000 -0.012 0.000 0.881 31 D CB 1.280 42.083 40.800 0.004 0.000 1.191 31 D HN 0.496 nan 8.370 nan 0.000 0.445 32 E N 2.422 122.640 120.200 0.029 0.000 2.136 32 E HA -0.200 4.149 4.350 -0.000 0.000 0.208 32 E C 2.115 178.819 176.600 0.173 0.000 1.035 32 E CA 2.043 58.520 56.400 0.129 0.000 0.838 32 E CB -0.731 29.090 29.700 0.202 0.000 0.748 32 E HN 0.791 nan 8.360 nan 0.000 0.459 33 G N -0.842 108.021 108.800 0.106 0.000 2.484 33 G HA2 -0.192 3.768 3.960 -0.000 0.000 0.218 33 G HA3 -0.192 3.768 3.960 -0.000 0.000 0.218 33 G C 1.550 176.497 174.900 0.079 0.000 1.130 33 G CA 1.175 46.331 45.100 0.093 0.000 0.784 33 G HN 0.277 nan 8.290 nan 0.000 0.543 34 T N 0.933 115.525 114.554 0.062 0.000 2.939 34 T HA 0.242 4.592 4.350 -0.000 0.000 0.254 34 T C 2.850 177.582 174.700 0.053 0.000 1.041 34 T CA 0.900 63.025 62.100 0.043 0.000 1.142 34 T CB -0.157 68.724 68.868 0.022 0.000 0.874 34 T HN 0.304 nan 8.240 nan 0.000 0.452 35 A N 1.592 124.450 122.820 0.063 0.000 1.892 35 A HA -0.069 4.251 4.320 -0.000 0.000 0.218 35 A C 2.210 179.894 177.584 0.167 0.000 1.188 35 A CA 1.459 53.548 52.037 0.088 0.000 0.631 35 A CB -0.935 18.096 19.000 0.051 0.000 0.822 35 A HN 0.476 nan 8.150 nan 0.000 0.447 36 L N -0.706 120.639 121.223 0.204 0.000 2.109 36 L HA -0.100 4.240 4.340 -0.000 0.000 0.207 36 L C 2.591 179.508 176.870 0.078 0.000 1.086 36 L CA 1.320 56.241 54.840 0.136 0.000 0.760 36 L CB -0.306 41.794 42.059 0.069 0.000 0.910 36 L HN 0.276 nan 8.230 nan 0.000 0.437 37 S N -0.722 115.019 115.700 0.068 0.000 2.515 37 S HA -0.106 4.363 4.470 -0.000 0.000 0.231 37 S C 1.953 176.575 174.600 0.036 0.000 0.987 37 S CA 0.666 58.893 58.200 0.044 0.000 0.936 37 S CB -0.117 63.106 63.200 0.039 0.000 0.766 37 S HN 0.250 nan 8.310 nan 0.000 0.528 38 R N 1.278 121.803 120.500 0.043 0.000 2.127 38 R HA 0.234 4.574 4.340 -0.000 0.000 0.217 38 R C 1.204 177.524 176.300 0.033 0.000 1.074 38 R CA 0.787 56.906 56.100 0.031 0.000 0.991 38 R CB -0.213 30.104 30.300 0.028 0.000 0.895 38 R HN 0.327 nan 8.270 nan 0.000 0.450 39 L N -0.287 120.964 121.223 0.046 0.000 2.645 39 L HA 0.308 4.648 4.340 -0.000 0.000 0.234 39 L C 0.918 177.802 176.870 0.024 0.000 1.165 39 L CA 0.409 55.272 54.840 0.038 0.000 0.944 39 L CB 0.037 42.128 42.059 0.054 0.000 1.149 39 L HN 0.494 nan 8.230 nan 0.000 0.446 40 G N 0.403 109.216 108.800 0.021 0.000 2.184 40 G HA2 -0.298 3.662 3.960 -0.000 0.000 0.264 40 G HA3 -0.298 3.662 3.960 -0.000 0.000 0.264 40 G C 0.260 175.163 174.900 0.005 0.000 0.975 40 G CA -0.178 44.929 45.100 0.011 0.000 0.642 40 G HN 0.306 nan 8.290 nan 0.000 0.536 41 L N 0.604 121.830 121.223 0.006 0.000 2.356 41 L HA 0.386 4.726 4.340 -0.000 0.000 0.282 41 L C 1.523 178.397 176.870 0.006 0.000 1.132 41 L CA 0.418 55.255 54.840 -0.005 0.000 0.923 41 L CB 0.599 42.648 42.059 -0.017 0.000 1.278 41 L HN 0.498 nan 8.230 nan 0.000 0.436 42 K N 2.567 122.968 120.400 0.002 0.000 2.399 42 K HA 0.141 4.461 4.320 -0.000 0.000 0.196 42 K C 0.590 177.195 176.600 0.009 0.000 1.117 42 K CA -0.469 55.825 56.287 0.012 0.000 0.965 42 K CB 0.318 32.823 32.500 0.008 0.000 0.983 42 K HN 0.409 nan 8.250 nan 0.000 0.531 43 R N 1.032 121.514 120.500 -0.029 0.000 2.490 43 R HA 0.113 4.453 4.340 -0.000 0.000 0.278 43 R C 0.309 176.588 176.300 -0.035 0.000 1.069 43 R CA -0.579 55.474 56.100 -0.078 0.000 1.080 43 R CB -0.156 30.039 30.300 -0.174 0.000 1.030 43 R HN 0.193 nan 8.270 nan 0.000 0.491 44 Y N 0.398 120.700 120.300 0.003 0.000 2.497 44 Y HA -0.086 4.464 4.550 -0.000 0.000 0.292 44 Y C 2.022 177.925 175.900 0.005 0.000 1.137 44 Y CA 0.004 58.106 58.100 0.005 0.000 1.285 44 Y CB -1.142 37.323 38.460 0.009 0.000 0.991 44 Y HN 0.730 nan 8.280 nan 0.000 0.556 45 C N -0.365 118.941 119.300 0.010 0.000 2.442 45 C HA -0.208 4.252 4.460 -0.000 0.000 0.279 45 C C 2.610 177.609 174.990 0.016 0.000 1.237 45 C CA 0.696 59.734 59.018 0.033 0.000 1.722 45 C CB -1.565 26.141 27.740 -0.057 0.000 2.056 45 C HN 0.688 nan 8.230 nan 0.000 0.469 46 C N 1.233 120.517 119.300 -0.027 0.000 2.413 46 C HA -0.085 4.375 4.460 -0.000 0.000 0.277 46 C C 3.079 178.049 174.990 -0.032 0.000 1.265 46 C CA 1.317 60.309 59.018 -0.044 0.000 1.752 46 C CB -1.604 26.108 27.740 -0.047 0.000 1.998 46 C HN 0.636 nan 8.230 nan 0.000 0.489 47 R N 1.229 121.732 120.500 0.005 0.000 2.092 47 R HA -0.118 4.222 4.340 -0.000 0.000 0.231 47 R C 2.322 178.615 176.300 -0.011 0.000 1.119 47 R CA 1.499 57.596 56.100 -0.005 0.000 0.970 47 R CB -0.406 29.918 30.300 0.040 0.000 0.864 47 R HN 0.517 nan 8.270 nan 0.000 0.440 48 R N 1.050 121.572 120.500 0.037 0.000 2.159 48 R HA -0.098 4.242 4.340 -0.000 0.000 0.237 48 R C 1.716 178.023 176.300 0.013 0.000 1.131 48 R CA 1.545 57.670 56.100 0.042 0.000 0.982 48 R CB -0.760 29.590 30.300 0.084 0.000 0.868 48 R HN 0.109 nan 8.270 nan 0.000 0.453 49 M N -0.160 119.424 119.600 -0.028 0.000 2.117 49 M HA 0.079 4.559 4.480 -0.000 0.000 0.262 49 M C 1.597 177.858 176.300 -0.065 0.000 1.065 49 M CA 1.561 56.812 55.300 -0.080 0.000 1.114 49 M CB -0.128 32.383 32.600 -0.148 0.000 1.361 49 M HN 0.231 nan 8.290 nan 0.000 0.408 50 I N -1.625 118.884 120.570 -0.101 0.000 2.628 50 I HA -0.070 4.100 4.170 -0.000 0.000 0.255 50 I C 1.824 177.868 176.117 -0.121 0.000 1.119 50 I CA 0.440 61.657 61.300 -0.138 0.000 1.448 50 I CB -0.414 37.397 38.000 -0.315 0.000 1.133 50 I HN 0.174 nan 8.210 nan 0.000 0.438 51 L N 0.189 121.329 121.223 -0.138 0.000 2.275 51 L HA -0.131 4.209 4.340 -0.000 0.000 0.215 51 L C 2.103 179.027 176.870 0.091 0.000 1.119 51 L CA 2.135 56.963 54.840 -0.019 0.000 0.790 51 L CB -0.646 41.412 42.059 -0.001 0.000 0.919 51 L HN 0.463 nan 8.230 nan 0.000 0.443 52 T N -4.956 109.643 114.554 0.074 0.000 3.040 52 T HA 0.086 4.436 4.350 -0.000 0.000 0.266 52 T C 0.892 175.634 174.700 0.070 0.000 1.005 52 T CA -0.415 61.731 62.100 0.078 0.000 0.906 52 T CB -0.626 68.273 68.868 0.052 0.000 1.082 52 T HN 0.299 nan 8.240 nan 0.000 0.531 53 H N 1.694 120.758 119.070 -0.010 0.000 3.038 53 H HA 0.275 4.831 4.556 -0.000 0.000 0.338 53 H C -1.023 174.279 175.328 -0.042 0.000 1.041 53 H CA 0.411 56.399 56.048 -0.101 0.000 1.394 53 H CB 0.506 30.078 29.762 -0.315 0.000 1.357 53 H HN 0.113 nan 8.280 nan 0.000 0.600 54 V N 5.709 125.434 119.914 -0.315 0.000 2.443 54 V HA 0.008 4.128 4.120 -0.000 0.000 0.293 54 V C -0.046 176.029 176.094 -0.032 0.000 1.021 54 V CA -0.842 61.448 62.300 -0.017 0.000 0.848 54 V CB 1.483 33.249 31.823 -0.095 0.000 0.998 54 V HN 0.740 nan 8.190 nan 0.000 0.424 55 D N 3.976 124.546 120.400 0.283 0.000 2.619 55 D HA 0.263 4.903 4.640 -0.000 0.000 0.224 55 D C 1.203 177.486 176.300 -0.028 0.000 1.133 55 D CA 0.173 54.302 54.000 0.215 0.000 1.017 55 D CB 0.361 41.256 40.800 0.159 0.000 1.077 55 D HN 0.494 nan 8.370 nan 0.000 0.503 56 L N 1.713 122.837 121.223 -0.167 0.000 2.362 56 L HA -0.055 4.285 4.340 -0.000 0.000 0.219 56 L C 2.197 178.634 176.870 -0.721 0.000 1.134 56 L CA 0.412 54.991 54.840 -0.436 0.000 0.807 56 L CB -0.174 41.566 42.059 -0.531 0.000 0.927 56 L HN 0.472 nan 8.230 nan 0.000 0.447 57 I N -0.209 120.124 120.570 -0.396 0.000 2.493 57 I HA -0.221 3.949 4.170 -0.000 0.000 0.254 57 I C 2.246 178.297 176.117 -0.110 0.000 1.160 57 I CA 1.007 62.162 61.300 -0.242 0.000 1.445 57 I CB 0.017 38.024 38.000 0.011 0.000 1.086 57 I HN 0.219 nan 8.210 nan 0.000 0.433 58 E N 1.236 121.386 120.200 -0.084 0.000 2.331 58 E HA -0.229 4.121 4.350 -0.000 0.000 0.199 58 E C 1.853 178.432 176.600 -0.035 0.000 1.008 58 E CA 1.017 57.406 56.400 -0.018 0.000 0.843 58 E CB -0.073 29.634 29.700 0.012 0.000 0.761 58 E HN 0.625 nan 8.360 nan 0.000 0.507 59 K N -0.818 119.517 120.400 -0.108 0.000 2.242 59 K HA 0.061 4.381 4.320 -0.000 0.000 0.200 59 K C 1.789 178.471 176.600 0.136 0.000 1.050 59 K CA 0.194 56.458 56.287 -0.037 0.000 0.981 59 K CB 0.064 32.535 32.500 -0.047 0.000 0.795 59 K HN 0.013 nan 8.250 nan 0.000 0.477 60 F N 1.487 121.521 119.950 0.141 0.000 2.259 60 F HA 0.007 4.534 4.527 0.000 0.000 0.298 60 F C 1.852 177.779 175.800 0.210 0.000 1.088 60 F CA 0.584 58.727 58.000 0.239 0.000 1.358 60 F CB -0.666 38.420 39.000 0.144 0.000 1.040 60 F HN -0.096 nan 8.300 nan 0.000 0.505 61 L N -0.141 121.238 121.223 0.260 0.000 2.465 61 L HA -0.088 4.252 4.340 -0.000 0.000 0.224 61 L C 1.912 178.834 176.870 0.086 0.000 1.145 61 L CA 0.660 55.594 54.840 0.158 0.000 0.834 61 L CB -0.413 41.706 42.059 0.100 0.000 0.944 61 L HN 0.045 nan 8.230 nan 0.000 0.451 62 R N -1.087 119.416 120.500 0.004 0.000 2.328 62 R HA 0.042 4.382 4.340 -0.000 0.000 0.200 62 R C -0.339 175.863 176.300 -0.164 0.000 0.983 62 R CA 0.159 56.193 56.100 -0.111 0.000 1.062 62 R CB -0.244 29.945 30.300 -0.185 0.000 0.956 62 R HN 0.223 nan 8.270 nan 0.000 0.479 63 Y N 0.476 120.818 120.300 0.070 0.000 2.432 63 Y HA 0.217 4.767 4.550 -0.000 0.000 0.322 63 Y C 0.618 176.541 175.900 0.039 0.000 1.246 63 Y CA -0.740 57.391 58.100 0.052 0.000 1.268 63 Y CB 1.014 39.506 38.460 0.054 0.000 1.276 63 Y HN -0.106 nan 8.280 nan 0.000 0.499 64 N N 0.000 118.799 118.700 0.165 0.000 1.763 64 N HA 0.000 4.740 4.740 -0.000 0.000 0.220 64 N CA 0.000 53.108 53.050 0.096 0.000 0.885 64 N CB 0.000 38.528 38.487 0.068 0.000 1.341 64 N HN 0.000 nan 8.380 nan 0.000 0.667