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 3abf_1_B DATA FIRST_RESID 1 DATA SEQUENCE MVVLKVTLLE GRPPEKKREL VRRLTEMASR LLGEPYEEVR VILYEVRRDQ DATA SEQUENCE WAAGGVLFSD KEG 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 0.000 176.297 176.300 -0.005 0.000 1.140 1 M CA 0.000 55.299 55.300 -0.001 0.000 0.988 1 M CB 0.000 32.601 32.600 0.002 0.000 1.302 2 V N 3.268 123.177 119.914 -0.008 0.000 2.686 2 V HA 0.703 4.788 4.120 -0.058 0.000 0.306 2 V C -1.053 175.037 176.094 -0.006 0.000 1.065 2 V CA -0.692 61.602 62.300 -0.010 0.000 0.894 2 V CB 2.093 33.905 31.823 -0.019 0.000 1.004 2 V HN 0.659 nan 8.190 nan 0.000 0.424 3 V N 5.918 125.829 119.914 -0.004 0.000 2.495 3 V HA 0.551 4.636 4.120 -0.058 0.000 0.298 3 V C -0.454 175.642 176.094 0.003 0.000 1.031 3 V CA -0.527 61.773 62.300 0.000 0.000 0.871 3 V CB 1.787 33.610 31.823 0.000 0.000 0.988 3 V HN 0.651 nan 8.190 nan 0.000 0.432 4 L N 4.981 126.208 121.223 0.007 0.000 2.305 4 L HA 0.595 4.900 4.340 -0.058 0.000 0.284 4 L C -0.116 176.768 176.870 0.023 0.000 1.013 4 L CA -0.346 54.501 54.840 0.012 0.000 0.819 4 L CB 1.610 43.674 42.059 0.008 0.000 1.227 4 L HN 0.557 nan 8.230 nan 0.000 0.417 5 K N 3.404 123.823 120.400 0.031 0.000 2.307 5 K HA 0.582 4.867 4.320 -0.058 0.000 0.263 5 K C -1.408 175.234 176.600 0.069 0.000 0.973 5 K CA -0.558 55.759 56.287 0.050 0.000 0.846 5 K CB 1.803 34.330 32.500 0.045 0.000 1.100 5 K HN 0.346 nan 8.250 nan 0.000 0.438 6 V N 3.761 123.722 119.914 0.078 0.000 2.370 6 V HA 0.238 4.323 4.120 -0.058 0.000 0.283 6 V C -0.258 175.899 176.094 0.105 0.000 1.023 6 V CA -0.627 61.717 62.300 0.074 0.000 0.857 6 V CB 1.513 33.362 31.823 0.042 0.000 0.985 6 V HN 0.794 nan 8.190 nan 0.000 0.443 7 T N 7.838 122.465 114.554 0.123 0.000 2.743 7 T HA 0.725 5.040 4.350 -0.058 0.000 0.292 7 T C -0.374 174.352 174.700 0.043 0.000 0.972 7 T CA -0.196 61.981 62.100 0.128 0.000 0.967 7 T CB 0.398 69.416 68.868 0.250 0.000 0.926 7 T HN 0.667 nan 8.240 nan 0.000 0.459 8 L N 1.092 122.225 121.223 -0.151 0.000 2.568 8 L HA 0.760 5.066 4.340 -0.058 0.000 0.257 8 L C -1.382 175.108 176.870 -0.634 0.000 1.024 8 L CA -1.552 53.093 54.840 -0.326 0.000 0.854 8 L CB 1.255 43.207 42.059 -0.178 0.000 1.460 8 L HN 0.302 nan 8.230 nan 0.000 0.409 9 L N 2.182 122.868 121.223 -0.894 0.000 2.456 9 L HA 0.221 4.526 4.340 -0.058 0.000 0.272 9 L C 0.606 177.210 176.870 -0.443 0.000 1.189 9 L CA 0.582 54.896 54.840 -0.876 0.000 0.846 9 L CB 0.603 42.110 42.059 -0.919 0.000 1.111 9 L HN 0.858 nan 8.230 nan 0.000 0.475 10 E N 2.910 122.902 120.200 -0.347 0.000 2.438 10 E HA 0.365 4.680 4.350 -0.058 0.000 0.261 10 E C 0.674 177.181 176.600 -0.156 0.000 1.103 10 E CA 0.122 56.400 56.400 -0.204 0.000 0.959 10 E CB 0.202 29.810 29.700 -0.153 0.000 0.958 10 E HN 0.882 nan 8.360 nan 0.000 0.447 11 G N 1.321 110.058 108.800 -0.105 0.000 2.231 11 G HA2 -0.215 3.710 3.960 -0.058 0.000 0.206 11 G HA3 -0.215 3.710 3.960 -0.058 0.000 0.206 11 G C 0.081 174.944 174.900 -0.062 0.000 0.996 11 G CA -0.134 44.920 45.100 -0.077 0.000 0.645 11 G HN 0.460 nan 8.290 nan 0.000 0.498 12 R N 1.663 122.122 120.500 -0.068 0.000 2.491 12 R HA 0.527 4.832 4.340 -0.058 0.000 0.283 12 R C -2.217 174.062 176.300 -0.035 0.000 1.072 12 R CA -1.300 54.770 56.100 -0.050 0.000 1.048 12 R CB 0.174 30.442 30.300 -0.052 0.000 0.983 12 R HN 0.160 nan 8.270 nan 0.000 0.450 13 P HA 0.055 nan 4.420 nan 0.000 0.268 13 P C -2.010 175.281 177.300 -0.015 0.000 1.205 13 P CA -1.015 62.074 63.100 -0.018 0.000 0.771 13 P CB 0.565 32.256 31.700 -0.014 0.000 0.858 14 P HA -0.218 nan 4.420 nan 0.000 0.218 14 P C 0.984 178.281 177.300 -0.005 0.000 1.146 14 P CA 1.449 64.545 63.100 -0.008 0.000 0.813 14 P CB 0.102 31.798 31.700 -0.006 0.000 0.778 15 E N -0.084 120.113 120.200 -0.005 0.000 2.031 15 E HA -0.171 4.144 4.350 -0.058 0.000 0.193 15 E C 2.442 179.041 176.600 -0.001 0.000 0.994 15 E CA 2.117 58.516 56.400 -0.002 0.000 0.800 15 E CB -1.198 28.501 29.700 -0.002 0.000 0.752 15 E HN 0.205 nan 8.360 nan 0.000 0.447 16 K N 1.585 121.983 120.400 -0.004 0.000 2.097 16 K HA -0.125 4.160 4.320 -0.058 0.000 0.205 16 K C 1.949 178.548 176.600 -0.002 0.000 1.050 16 K CA 1.774 58.059 56.287 -0.003 0.000 0.938 16 K CB -0.689 31.806 32.500 -0.008 0.000 0.718 16 K HN 0.091 nan 8.250 nan 0.000 0.442 17 K N -0.343 120.054 120.400 -0.005 0.000 2.057 17 K HA -0.127 4.159 4.320 -0.058 0.000 0.207 17 K C 2.529 179.132 176.600 0.005 0.000 1.049 17 K CA 1.513 57.798 56.287 -0.003 0.000 0.931 17 K CB -0.109 32.387 32.500 -0.006 0.000 0.714 17 K HN 0.394 nan 8.250 nan 0.000 0.440 18 R N 1.383 121.887 120.500 0.006 0.000 2.096 18 R HA -0.184 4.121 4.340 -0.058 0.000 0.235 18 R C 2.025 178.335 176.300 0.016 0.000 1.127 18 R CA 1.745 57.852 56.100 0.011 0.000 0.968 18 R CB 0.033 30.338 30.300 0.008 0.000 0.861 18 R HN 0.238 nan 8.270 nan 0.000 0.440 19 E N 0.000 120.208 120.200 0.013 0.000 2.112 19 E HA -0.148 4.167 4.350 -0.058 0.000 0.190 19 E C 1.960 178.571 176.600 0.018 0.000 0.979 19 E CA 0.513 56.923 56.400 0.017 0.000 0.814 19 E CB -0.005 29.703 29.700 0.012 0.000 0.762 19 E HN 0.249 nan 8.360 nan 0.000 0.460 20 L N 0.409 121.640 121.223 0.013 0.000 2.012 20 L HA -0.178 4.127 4.340 -0.058 0.000 0.210 20 L C 2.191 179.072 176.870 0.018 0.000 1.073 20 L CA 1.479 56.327 54.840 0.013 0.000 0.748 20 L CB -0.523 41.541 42.059 0.008 0.000 0.891 20 L HN 0.049 nan 8.230 nan 0.000 0.431 21 V N 0.124 120.051 119.914 0.021 0.000 2.255 21 V HA -0.352 3.733 4.120 -0.058 0.000 0.247 21 V C 3.208 179.327 176.094 0.042 0.000 1.051 21 V CA 2.650 64.967 62.300 0.028 0.000 1.018 21 V CB -1.232 30.609 31.823 0.029 0.000 0.641 21 V HN 0.638 nan 8.190 nan 0.000 0.445 22 R N 0.040 120.571 120.500 0.052 0.000 2.083 22 R HA -0.194 4.111 4.340 -0.058 0.000 0.237 22 R C 2.254 178.597 176.300 0.072 0.000 1.137 22 R CA 1.899 58.048 56.100 0.083 0.000 0.951 22 R CB -1.090 29.253 30.300 0.072 0.000 0.851 22 R HN 0.500 nan 8.270 nan 0.000 0.434 23 R N 0.420 120.946 120.500 0.042 0.000 2.070 23 R HA 0.060 4.365 4.340 -0.058 0.000 0.233 23 R C 2.552 178.853 176.300 0.002 0.000 1.137 23 R CA 1.527 57.641 56.100 0.024 0.000 0.945 23 R CB -0.870 29.441 30.300 0.018 0.000 0.845 23 R HN 0.496 nan 8.270 nan 0.000 0.430 24 L N 0.434 121.657 121.223 0.002 0.000 2.079 24 L HA -0.181 4.124 4.340 -0.058 0.000 0.210 24 L C 2.388 179.235 176.870 -0.038 0.000 1.081 24 L CA 1.534 56.367 54.840 -0.012 0.000 0.752 24 L CB -0.718 41.340 42.059 -0.001 0.000 0.896 24 L HN 0.227 nan 8.230 nan 0.000 0.433 25 T N -0.863 113.670 114.554 -0.036 0.000 2.777 25 T HA -0.156 4.159 4.350 -0.058 0.000 0.266 25 T C 1.713 176.265 174.700 -0.246 0.000 1.040 25 T CA 1.280 63.322 62.100 -0.096 0.000 1.141 25 T CB -0.106 68.757 68.868 -0.008 0.000 0.868 25 T HN 0.427 nan 8.240 nan 0.000 0.444 26 E N 0.917 121.009 120.200 -0.180 0.000 2.028 26 E HA -0.122 4.193 4.350 -0.058 0.000 0.191 26 E C 2.801 179.303 176.600 -0.163 0.000 0.988 26 E CA 1.598 57.862 56.400 -0.227 0.000 0.799 26 E CB -0.438 29.245 29.700 -0.028 0.000 0.755 26 E HN 0.551 nan 8.360 nan 0.000 0.447 27 M N 1.209 120.756 119.600 -0.089 0.000 2.080 27 M HA 0.037 4.482 4.480 -0.058 0.000 0.260 27 M C 2.625 178.879 176.300 -0.077 0.000 1.068 27 M CA 2.431 57.693 55.300 -0.063 0.000 1.109 27 M CB -1.718 30.860 32.600 -0.036 0.000 1.342 27 M HN 0.256 nan 8.290 nan 0.000 0.405 28 A N -0.901 121.866 122.820 -0.088 0.000 1.930 28 A HA -0.063 4.222 4.320 -0.058 0.000 0.217 28 A C 2.589 180.108 177.584 -0.108 0.000 1.175 28 A CA 2.310 54.298 52.037 -0.081 0.000 0.627 28 A CB -1.131 17.827 19.000 -0.070 0.000 0.815 28 A HN 0.774 nan 8.150 nan 0.000 0.443 29 S N -0.034 115.557 115.700 -0.181 0.000 2.356 29 S HA -0.225 4.210 4.470 -0.058 0.000 0.223 29 S C 2.283 176.801 174.600 -0.136 0.000 1.032 29 S CA 1.721 59.792 58.200 -0.214 0.000 1.005 29 S CB -0.360 62.565 63.200 -0.459 0.000 0.867 29 S HN 0.768 nan 8.310 nan 0.000 0.449 30 R N 0.480 120.908 120.500 -0.120 0.000 2.062 30 R HA 0.149 4.454 4.340 -0.058 0.000 0.226 30 R C 2.232 178.505 176.300 -0.044 0.000 1.125 30 R CA 1.375 57.436 56.100 -0.065 0.000 0.966 30 R CB -0.747 29.524 30.300 -0.048 0.000 0.861 30 R HN 0.409 nan 8.270 nan 0.000 0.433 31 L N 0.839 122.035 121.223 -0.045 0.000 2.353 31 L HA -0.028 4.277 4.340 -0.058 0.000 0.220 31 L C 1.641 178.494 176.870 -0.028 0.000 1.133 31 L CA 0.884 55.706 54.840 -0.031 0.000 0.798 31 L CB -0.074 41.968 42.059 -0.029 0.000 0.922 31 L HN 0.296 nan 8.230 nan 0.000 0.445 32 L N -1.188 120.013 121.223 -0.036 0.000 2.858 32 L HA 0.309 4.614 4.340 -0.058 0.000 0.251 32 L C 1.204 178.059 176.870 -0.026 0.000 1.149 32 L CA 0.031 54.853 54.840 -0.029 0.000 0.955 32 L CB 0.362 42.403 42.059 -0.031 0.000 1.289 32 L HN 0.268 nan 8.230 nan 0.000 0.542 33 G N 1.049 109.832 108.800 -0.029 0.000 2.305 33 G HA2 -0.239 3.686 3.960 -0.058 0.000 0.287 33 G HA3 -0.239 3.686 3.960 -0.058 0.000 0.287 33 G C 0.045 174.933 174.900 -0.020 0.000 1.036 33 G CA 0.219 45.307 45.100 -0.020 0.000 0.887 33 G HN 0.357 nan 8.290 nan 0.000 0.505 34 E N 0.593 120.772 120.200 -0.034 0.000 2.179 34 E HA 0.354 4.669 4.350 -0.058 0.000 0.275 34 E C -2.113 174.471 176.600 -0.028 0.000 0.945 34 E CA -1.803 54.580 56.400 -0.028 0.000 0.792 34 E CB 2.092 31.770 29.700 -0.036 0.000 1.125 34 E HN 0.232 nan 8.360 nan 0.000 0.397 35 P HA -0.006 nan 4.420 nan 0.000 0.271 35 P C 0.484 177.821 177.300 0.062 0.000 1.218 35 P CA -0.029 63.098 63.100 0.044 0.000 0.780 35 P CB 0.774 32.506 31.700 0.053 0.000 0.901 36 Y N 1.010 121.311 120.300 0.002 0.000 2.069 36 Y HA -0.262 4.253 4.550 -0.058 0.000 0.278 36 Y C 2.613 178.514 175.900 0.002 0.000 1.175 36 Y CA 2.154 60.256 58.100 0.002 0.000 1.134 36 Y CB -0.419 38.042 38.460 0.002 0.000 0.965 36 Y HN 0.411 nan 8.280 nan 0.000 0.498 37 E N 0.360 120.676 120.200 0.192 0.000 2.265 37 E HA -0.184 4.131 4.350 -0.058 0.000 0.196 37 E C 1.278 177.919 176.600 0.068 0.000 0.996 37 E CA 0.983 57.446 56.400 0.106 0.000 0.832 37 E CB -0.012 29.729 29.700 0.068 0.000 0.756 37 E HN 0.515 nan 8.360 nan 0.000 0.491 38 E N -0.008 120.225 120.200 0.055 0.000 2.476 38 E HA 0.055 4.370 4.350 -0.058 0.000 0.191 38 E C -0.283 176.326 176.600 0.016 0.000 1.064 38 E CA -0.036 56.381 56.400 0.028 0.000 0.866 38 E CB 0.702 30.413 29.700 0.018 0.000 0.952 38 E HN -0.032 nan 8.360 nan 0.000 0.492 39 V N 2.555 122.481 119.914 0.020 0.000 2.370 39 V HA 0.293 4.378 4.120 -0.058 0.000 0.283 39 V C 0.284 176.389 176.094 0.019 0.000 1.023 39 V CA -0.595 61.705 62.300 0.001 0.000 0.857 39 V CB 1.616 33.415 31.823 -0.039 0.000 0.985 39 V HN -0.038 nan 8.190 nan 0.000 0.443 40 R N 3.308 123.815 120.500 0.012 0.000 2.637 40 R HA 0.789 5.094 4.340 -0.058 0.000 0.291 40 R C -1.399 174.910 176.300 0.015 0.000 0.963 40 R CA -0.667 55.444 56.100 0.018 0.000 0.901 40 R CB 2.471 32.779 30.300 0.014 0.000 1.160 40 R HN 0.463 nan 8.270 nan 0.000 0.457 41 V N 4.000 123.927 119.914 0.021 0.000 2.588 41 V HA 0.516 4.601 4.120 -0.058 0.000 0.304 41 V C -0.305 175.804 176.094 0.025 0.000 1.042 41 V CA -0.850 61.463 62.300 0.022 0.000 0.877 41 V CB 2.269 34.106 31.823 0.023 0.000 0.996 41 V HN 0.675 nan 8.190 nan 0.000 0.425 42 I N 5.172 125.761 120.570 0.030 0.000 2.465 42 I HA 0.564 4.699 4.170 -0.058 0.000 0.291 42 I C -1.219 174.933 176.117 0.059 0.000 1.014 42 I CA -0.702 60.621 61.300 0.038 0.000 1.093 42 I CB 1.615 39.632 38.000 0.030 0.000 1.267 42 I HN 0.531 nan 8.210 nan 0.000 0.431 43 L N 8.189 129.450 121.223 0.064 0.000 2.262 43 L HA 0.321 4.626 4.340 -0.058 0.000 0.288 43 L C -0.977 175.974 176.870 0.135 0.000 1.035 43 L CA -0.586 54.298 54.840 0.073 0.000 0.820 43 L CB 0.944 43.023 42.059 0.034 0.000 1.204 43 L HN 0.605 nan 8.230 nan 0.000 0.424 44 Y N 4.239 124.538 120.300 -0.002 0.000 2.594 44 Y HA 0.235 4.787 4.550 0.003 0.000 0.342 44 Y C 0.052 175.943 175.900 -0.015 0.000 1.010 44 Y CA -0.771 57.331 58.100 0.002 0.000 1.270 44 Y CB 0.528 39.001 38.460 0.022 0.000 1.125 44 Y HN 0.563 nan 8.280 nan 0.000 0.513 45 E N 5.191 125.330 120.200 -0.103 0.000 2.194 45 E HA 0.252 4.567 4.350 -0.058 0.000 0.284 45 E C -0.917 175.461 176.600 -0.370 0.000 1.035 45 E CA -0.599 55.653 56.400 -0.246 0.000 0.836 45 E CB 1.779 31.402 29.700 -0.129 0.000 1.070 45 E HN 0.374 nan 8.360 nan 0.000 0.401 46 V N 4.326 123.947 119.914 -0.489 0.000 2.481 46 V HA 0.256 4.341 4.120 -0.058 0.000 0.286 46 V C 0.598 176.529 176.094 -0.272 0.000 1.042 46 V CA -0.792 61.273 62.300 -0.392 0.000 0.928 46 V CB 1.168 32.800 31.823 -0.319 0.000 0.986 46 V HN 0.617 nan 8.190 nan 0.000 0.462 47 R N 2.944 123.364 120.500 -0.133 0.000 2.679 47 R HA 0.312 4.617 4.340 -0.058 0.000 0.269 47 R C 1.147 177.413 176.300 -0.056 0.000 1.076 47 R CA -0.525 55.523 56.100 -0.086 0.000 1.160 47 R CB 0.900 31.185 30.300 -0.024 0.000 1.054 47 R HN 0.560 nan 8.270 nan 0.000 0.507 48 R N 0.929 121.413 120.500 -0.026 0.000 2.152 48 R HA -0.122 4.183 4.340 -0.058 0.000 0.232 48 R C 0.815 177.191 176.300 0.127 0.000 1.117 48 R CA 1.629 57.767 56.100 0.064 0.000 0.981 48 R CB -0.071 30.289 30.300 0.100 0.000 0.870 48 R HN 0.670 nan 8.270 nan 0.000 0.451 49 D N -0.705 119.744 120.400 0.082 0.000 2.325 49 D HA -0.069 4.536 4.640 -0.058 0.000 0.234 49 D C 0.682 177.032 176.300 0.083 0.000 1.122 49 D CA 0.330 54.382 54.000 0.087 0.000 0.850 49 D CB 0.253 41.089 40.800 0.060 0.000 0.921 49 D HN 0.216 nan 8.370 nan 0.000 0.513 50 Q N -1.003 118.855 119.800 0.096 0.000 2.113 50 Q HA 0.124 4.429 4.340 -0.058 0.000 0.225 50 Q C -0.647 175.439 176.000 0.143 0.000 0.786 50 Q CA -0.407 55.453 55.803 0.095 0.000 0.989 50 Q CB 1.359 30.142 28.738 0.075 0.000 1.174 50 Q HN 0.330 nan 8.270 nan 0.000 0.470 51 W N 1.128 122.349 121.300 -0.132 0.000 2.538 51 W HA 0.722 5.341 4.660 -0.069 0.000 0.322 51 W C -1.764 174.591 176.519 -0.273 0.000 1.028 51 W CA -0.462 56.728 57.345 -0.258 0.000 1.228 51 W CB 1.253 30.477 29.460 -0.394 0.000 1.356 51 W HN -0.093 nan 8.180 nan 0.000 0.452 52 A N 3.891 126.489 122.820 -0.370 0.000 2.435 52 A HA 0.916 5.201 4.320 -0.058 0.000 0.304 52 A C -1.677 175.725 177.584 -0.304 0.000 1.064 52 A CA -0.604 51.312 52.037 -0.201 0.000 0.727 52 A CB 1.564 20.534 19.000 -0.051 0.000 1.284 52 A HN 0.992 nan 8.150 nan 0.000 0.415 53 A N 0.205 123.011 122.820 -0.025 0.000 2.427 53 A HA 0.705 4.990 4.320 -0.058 0.000 0.298 53 A C 0.709 178.332 177.584 0.065 0.000 1.036 53 A CA 0.124 52.157 52.037 -0.006 0.000 0.701 53 A CB 0.767 19.839 19.000 0.121 0.000 1.250 53 A HN 2.783 nan 8.150 nan 0.000 0.412 54 G N 0.775 109.582 108.800 0.013 0.000 2.283 54 G HA2 0.157 4.082 3.960 -0.058 0.000 0.280 54 G HA3 0.157 4.082 3.960 -0.058 0.000 0.280 54 G C 1.671 176.585 174.900 0.022 0.000 1.029 54 G CA 1.457 46.569 45.100 0.018 0.000 0.840 54 G HN 2.893 nan 8.290 nan 0.000 0.505 55 G N -3.343 105.465 108.800 0.013 0.000 2.184 55 G HA2 -0.024 3.901 3.960 -0.058 0.000 0.264 55 G HA3 -0.024 3.901 3.960 -0.058 0.000 0.264 55 G C 0.323 175.247 174.900 0.040 0.000 0.975 55 G CA 0.629 45.739 45.100 0.017 0.000 0.642 55 G HN 1.714 nan 8.290 nan 0.000 0.536 56 V N 1.660 121.618 119.914 0.074 0.000 2.448 56 V HA 0.561 4.646 4.120 -0.058 0.000 0.295 56 V C 0.806 177.019 176.094 0.198 0.000 1.025 56 V CA -0.880 61.485 62.300 0.107 0.000 0.859 56 V CB 1.780 33.656 31.823 0.088 0.000 0.988 56 V HN 0.307 nan 8.190 nan 0.000 0.431 57 L N 4.320 125.646 121.223 0.171 0.000 2.416 57 L HA 0.286 4.591 4.340 -0.058 0.000 0.272 57 L C 1.153 178.248 176.870 0.376 0.000 1.161 57 L CA 0.189 55.168 54.840 0.232 0.000 0.845 57 L CB 0.530 42.675 42.059 0.144 0.000 1.119 57 L HN 0.639 nan 8.230 nan 0.000 0.464 58 F N 0.451 120.482 119.950 0.134 0.000 2.333 58 F HA -0.228 4.269 4.527 -0.050 0.000 0.300 58 F C 2.578 178.418 175.800 0.068 0.000 1.083 58 F CA 0.720 58.794 58.000 0.123 0.000 1.395 58 F CB 0.083 39.196 39.000 0.188 0.000 1.056 58 F HN 0.750 nan 8.300 nan 0.000 0.529 59 S N -1.379 114.466 115.700 0.241 0.000 2.507 59 S HA -0.143 4.292 4.470 -0.058 0.000 0.235 59 S C 1.067 175.718 174.600 0.085 0.000 0.988 59 S CA 0.992 59.270 58.200 0.129 0.000 0.944 59 S CB -0.243 63.017 63.200 0.101 0.000 0.762 59 S HN 0.266 nan 8.310 nan 0.000 0.526 60 D N 1.290 121.744 120.400 0.091 0.000 2.340 60 D HA 0.226 4.831 4.640 -0.058 0.000 0.217 60 D C -0.038 176.274 176.300 0.020 0.000 1.081 60 D CA 0.201 54.231 54.000 0.051 0.000 0.842 60 D CB 0.259 41.092 40.800 0.055 0.000 0.934 60 D HN 0.515 nan 8.370 nan 0.000 0.511 61 K N 1.150 121.550 120.400 -0.000 0.000 2.143 61 K HA 0.202 4.487 4.320 -0.058 0.000 0.272 61 K C 0.354 176.932 176.600 -0.036 0.000 1.001 61 K CA -0.492 55.764 56.287 -0.051 0.000 0.915 61 K CB 2.016 34.430 32.500 -0.143 0.000 1.047 61 K HN -0.031 nan 8.250 nan 0.000 0.458 62 E N 1.135 121.313 120.200 -0.036 0.000 2.392 62 E HA 0.201 4.516 4.350 -0.058 0.000 0.264 62 E C 0.207 176.789 176.600 -0.031 0.000 1.024 62 E CA 0.503 56.887 56.400 -0.026 0.000 0.903 62 E CB 0.492 30.179 29.700 -0.022 0.000 0.963 62 E HN 0.729 nan 8.360 nan 0.000 0.432 63 G N 0.000 108.788 108.800 -0.020 0.000 5.446 63 G HA2 0.000 3.925 3.960 -0.058 0.000 0.244 63 G HA3 0.000 3.925 3.960 -0.058 0.000 0.244 63 G CA 0.000 45.088 45.100 -0.020 0.000 0.502 63 G HN 0.000 nan 8.290 nan 0.000 0.925