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 2xsy_1_R DATA FIRST_RESID 19 DATA SEQUENCE KAKVKATLGE FDLRDYRNVE VLKRFLSETG KILPRRRTGL SAKEQRILAK DATA SEQUENCE TIKRARILGL LPFTEKLVRK 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 19 K HA 0.000 nan 4.320 nan 0.000 0.000 19 K C 0.000 176.602 176.600 0.003 0.000 0.000 19 K CA 0.000 56.291 56.287 0.007 0.000 0.000 19 K CB 0.000 32.502 32.500 0.004 0.000 0.000 20 A N 2.205 125.025 122.820 -0.001 0.000 2.605 20 A HA 0.488 4.808 4.320 -0.000 0.000 0.293 20 A C -1.012 176.567 177.584 -0.008 0.000 1.216 20 A CA -0.705 51.328 52.037 -0.008 0.000 0.742 20 A CB 0.519 19.508 19.000 -0.018 0.000 1.170 20 A HN 0.020 nan 8.150 nan 0.000 0.443 21 K N 2.288 122.692 120.400 0.006 0.000 2.404 21 K HA -0.012 4.308 4.320 -0.000 0.000 0.271 21 K C 1.302 177.906 176.600 0.006 0.000 1.130 21 K CA 0.157 56.457 56.287 0.023 0.000 1.181 21 K CB 0.362 32.885 32.500 0.039 0.000 0.840 21 K HN 0.459 nan 8.250 nan 0.000 0.483 22 V N 3.496 123.412 119.914 0.002 0.000 2.427 22 V HA -0.241 3.879 4.120 -0.000 0.000 0.248 22 V C 2.435 178.535 176.094 0.010 0.000 1.051 22 V CA 1.752 64.004 62.300 -0.081 0.000 1.048 22 V CB -0.451 31.223 31.823 -0.249 0.000 0.666 22 V HN 0.771 nan 8.190 nan 0.000 0.456 23 K N 0.850 121.357 120.400 0.179 0.000 2.360 23 K HA -0.147 4.173 4.320 -0.000 0.000 0.201 23 K C 1.717 178.380 176.600 0.105 0.000 1.046 23 K CA 1.433 57.888 56.287 0.280 0.000 0.940 23 K CB -0.181 32.500 32.500 0.301 0.000 0.748 23 K HN 0.483 nan 8.250 nan 0.000 0.465 24 A N 0.062 122.904 122.820 0.037 0.000 2.251 24 A HA 0.058 4.378 4.320 -0.000 0.000 0.209 24 A C 1.102 178.655 177.584 -0.053 0.000 1.187 24 A CA 0.513 52.547 52.037 -0.004 0.000 0.823 24 A CB 0.125 19.127 19.000 0.004 0.000 0.846 24 A HN 0.306 nan 8.150 nan 0.000 0.486 25 T N -0.231 114.265 114.554 -0.097 0.000 3.044 25 T HA 0.448 4.798 4.350 -0.000 0.000 0.260 25 T C 0.239 174.838 174.700 -0.168 0.000 1.019 25 T CA 0.098 62.125 62.100 -0.121 0.000 0.921 25 T CB -0.151 68.640 68.868 -0.128 0.000 1.053 25 T HN 0.278 nan 8.240 nan 0.000 0.533 26 L N -0.632 120.443 121.223 -0.247 0.000 2.277 26 L HA 0.812 5.152 4.340 -0.000 0.000 0.254 26 L C 0.976 177.626 176.870 -0.366 0.000 1.044 26 L CA -1.572 53.056 54.840 -0.354 0.000 0.842 26 L CB 0.994 42.699 42.059 -0.591 0.000 1.422 26 L HN 0.077 nan 8.230 nan 0.000 0.422 27 G N -0.677 107.919 108.800 -0.340 0.000 2.666 27 G HA2 0.290 4.250 3.960 -0.000 0.000 0.207 27 G HA3 0.290 4.250 3.960 -0.000 0.000 0.207 27 G C -0.572 174.222 174.900 -0.178 0.000 1.481 27 G CA -0.481 44.504 45.100 -0.193 0.000 1.071 27 G HN 0.623 nan 8.290 nan 0.000 0.572 28 E N 0.745 120.938 120.200 -0.012 0.000 2.180 28 E HA 0.320 4.670 4.350 -0.000 0.000 0.283 28 E C -0.786 175.969 176.600 0.258 0.000 1.061 28 E CA 0.036 56.531 56.400 0.158 0.000 0.861 28 E CB 0.681 30.449 29.700 0.114 0.000 1.056 28 E HN 0.384 nan 8.360 nan 0.000 0.407 29 F N 0.191 120.161 119.950 0.033 0.000 2.495 29 F HA 0.424 4.951 4.527 -0.000 0.000 0.327 29 F C 0.006 175.819 175.800 0.021 0.000 1.103 29 F CA -1.706 56.314 58.000 0.034 0.000 0.949 29 F CB 1.156 40.195 39.000 0.064 0.000 1.142 29 F HN 0.211 nan 8.300 nan 0.000 0.457 30 D N 5.309 125.800 120.400 0.152 0.000 2.411 30 D HA 0.161 4.801 4.640 -0.000 0.000 0.225 30 D C 0.624 176.900 176.300 -0.040 0.000 1.156 30 D CA -0.593 53.422 54.000 0.024 0.000 0.874 30 D CB 0.839 41.658 40.800 0.032 0.000 1.034 30 D HN 0.662 nan 8.370 nan 0.000 0.502 31 L N 1.718 122.838 121.223 -0.172 0.000 2.873 31 L HA 0.413 4.753 4.340 -0.000 0.000 0.252 31 L C 1.085 177.888 176.870 -0.112 0.000 1.266 31 L CA -0.125 54.584 54.840 -0.218 0.000 1.111 31 L CB -0.144 41.662 42.059 -0.421 0.000 1.440 31 L HN 0.169 nan 8.230 nan 0.000 0.427 32 R N -0.272 120.206 120.500 -0.037 0.000 2.513 32 R HA 0.105 4.445 4.340 -0.000 0.000 0.245 32 R C 0.264 176.633 176.300 0.115 0.000 0.908 32 R CA -0.124 55.993 56.100 0.028 0.000 1.023 32 R CB 0.407 30.722 30.300 0.025 0.000 1.338 32 R HN 0.346 nan 8.270 nan 0.000 0.575 33 D N 0.915 121.345 120.400 0.050 0.000 2.416 33 D HA -0.076 4.564 4.640 -0.000 0.000 0.240 33 D C -0.038 176.206 176.300 -0.094 0.000 1.250 33 D CA -0.307 53.672 54.000 -0.034 0.000 0.967 33 D CB 0.086 40.843 40.800 -0.071 0.000 1.059 33 D HN 0.378 nan 8.370 nan 0.000 0.512 34 Y N 1.564 121.862 120.300 -0.004 0.000 2.487 34 Y HA 0.285 4.835 4.550 -0.000 0.000 0.339 34 Y C 1.124 177.026 175.900 0.003 0.000 1.191 34 Y CA -0.313 57.785 58.100 -0.004 0.000 1.279 34 Y CB -0.025 38.431 38.460 -0.007 0.000 1.122 34 Y HN 0.177 nan 8.280 nan 0.000 0.500 35 R N 0.257 120.502 120.500 -0.425 0.000 2.412 35 R HA 0.048 4.388 4.340 -0.000 0.000 0.212 35 R C 0.218 176.444 176.300 -0.124 0.000 0.878 35 R CA 0.386 56.319 56.100 -0.279 0.000 1.022 35 R CB -0.109 29.946 30.300 -0.408 0.000 1.265 35 R HN 0.427 nan 8.270 nan 0.000 0.620 36 N N 2.881 121.527 118.700 -0.089 0.000 3.127 36 N HA -0.047 4.692 4.740 -0.000 0.000 0.317 36 N C 1.374 176.895 175.510 0.018 0.000 1.242 36 N CA 0.125 53.161 53.050 -0.024 0.000 1.203 36 N CB -0.096 38.393 38.487 0.004 0.000 1.462 36 N HN 0.030 nan 8.380 nan 0.000 0.546 37 V N -1.197 118.720 119.914 0.006 0.000 2.240 37 V HA -0.401 3.719 4.120 -0.000 0.000 0.257 37 V C 1.509 177.632 176.094 0.048 0.000 1.067 37 V CA 1.963 64.279 62.300 0.027 0.000 1.067 37 V CB -0.790 31.037 31.823 0.007 0.000 0.683 37 V HN 0.519 nan 8.190 nan 0.000 0.461 38 E N 0.425 120.643 120.200 0.030 0.000 2.499 38 E HA -0.040 4.310 4.350 -0.000 0.000 0.207 38 E C 1.600 178.224 176.600 0.041 0.000 1.175 38 E CA 1.222 57.638 56.400 0.027 0.000 0.932 38 E CB -0.224 29.479 29.700 0.004 0.000 0.906 38 E HN 0.785 nan 8.360 nan 0.000 0.556 39 V N -0.696 119.274 119.914 0.093 0.000 3.001 39 V HA -0.081 4.038 4.120 -0.000 0.000 0.228 39 V C 2.179 178.464 176.094 0.319 0.000 1.204 39 V CA 0.123 62.516 62.300 0.155 0.000 1.247 39 V CB -0.517 31.419 31.823 0.188 0.000 1.093 39 V HN 0.121 nan 8.190 nan 0.000 0.504 40 L N 0.680 122.093 121.223 0.317 0.000 1.990 40 L HA -0.234 4.105 4.340 -0.000 0.000 0.213 40 L C 2.526 179.623 176.870 0.379 0.000 1.072 40 L CA 2.184 57.245 54.840 0.368 0.000 0.755 40 L CB -0.883 41.272 42.059 0.160 0.000 0.889 40 L HN 0.332 nan 8.230 nan 0.000 0.432 41 K N 0.839 121.354 120.400 0.191 0.000 2.385 41 K HA -0.242 4.078 4.320 -0.000 0.000 0.202 41 K C 1.786 178.444 176.600 0.097 0.000 1.044 41 K CA 1.446 57.803 56.287 0.116 0.000 0.933 41 K CB -0.273 32.262 32.500 0.057 0.000 0.744 41 K HN 0.147 nan 8.250 nan 0.000 0.479 42 R N -0.761 119.789 120.500 0.082 0.000 2.568 42 R HA 0.127 4.467 4.340 -0.000 0.000 0.288 42 R C -0.340 175.743 176.300 -0.362 0.000 1.077 42 R CA -0.059 55.948 56.100 -0.154 0.000 1.102 42 R CB 0.030 30.136 30.300 -0.323 0.000 1.278 42 R HN 0.144 nan 8.270 nan 0.000 0.560 43 F N -1.118 118.860 119.950 0.046 0.000 2.838 43 F HA 0.226 4.753 4.527 -0.000 0.000 0.329 43 F C -0.129 175.694 175.800 0.038 0.000 1.116 43 F CA -0.465 57.564 58.000 0.048 0.000 1.155 43 F CB 0.860 39.896 39.000 0.059 0.000 1.106 43 F HN -0.043 nan 8.300 nan 0.000 0.538 44 L N 1.315 122.655 121.223 0.196 0.000 2.865 44 L HA 0.272 4.612 4.340 -0.000 0.000 0.233 44 L C 1.422 178.340 176.870 0.081 0.000 1.320 44 L CA -0.590 54.327 54.840 0.128 0.000 1.225 44 L CB -1.499 40.622 42.059 0.105 0.000 1.542 44 L HN 0.270 nan 8.230 nan 0.000 0.432 45 S N -0.206 115.540 115.700 0.077 0.000 4.099 45 S HA -0.375 4.095 4.470 -0.000 0.000 0.538 45 S C 1.267 175.889 174.600 0.036 0.000 0.971 45 S CA 1.817 60.048 58.200 0.050 0.000 3.426 45 S CB -0.294 62.936 63.200 0.050 0.000 2.317 45 S HN 0.501 nan 8.310 nan 0.000 0.542 46 E N -0.580 119.640 120.200 0.034 0.000 2.905 46 E HA 0.178 4.528 4.350 -0.000 0.000 0.197 46 E C 2.349 178.967 176.600 0.030 0.000 1.016 46 E CA 0.965 57.380 56.400 0.026 0.000 1.307 46 E CB -0.903 28.809 29.700 0.020 0.000 1.255 46 E HN 0.763 nan 8.360 nan 0.000 0.527 47 T N 0.033 114.608 114.554 0.034 0.000 3.051 47 T HA 0.090 4.440 4.350 -0.000 0.000 0.269 47 T C 1.329 176.058 174.700 0.049 0.000 1.127 47 T CA 1.268 63.391 62.100 0.039 0.000 1.107 47 T CB 0.030 68.920 68.868 0.037 0.000 0.898 47 T HN 0.436 nan 8.240 nan 0.000 0.517 48 G N 0.894 109.726 108.800 0.053 0.000 2.229 48 G HA2 -0.166 3.794 3.960 -0.000 0.000 0.189 48 G HA3 -0.166 3.794 3.960 -0.000 0.000 0.189 48 G C 0.032 174.979 174.900 0.078 0.000 1.000 48 G CA -0.603 44.536 45.100 0.064 0.000 0.663 48 G HN 0.461 nan 8.290 nan 0.000 0.493 49 K N 0.805 121.248 120.400 0.071 0.000 2.319 49 K HA 0.429 4.749 4.320 -0.000 0.000 0.265 49 K C 0.791 177.441 176.600 0.082 0.000 1.000 49 K CA -0.255 56.075 56.287 0.073 0.000 0.943 49 K CB 0.735 33.270 32.500 0.057 0.000 0.950 49 K HN 0.137 nan 8.250 nan 0.000 0.485 50 I N 3.628 124.245 120.570 0.079 0.000 2.396 50 I HA 0.060 4.230 4.170 -0.000 0.000 0.289 50 I C 0.397 176.565 176.117 0.086 0.000 1.056 50 I CA -0.120 61.231 61.300 0.086 0.000 1.365 50 I CB -0.470 37.563 38.000 0.055 0.000 1.407 50 I HN 0.430 nan 8.210 nan 0.000 0.509 51 L N 8.098 129.394 121.223 0.122 0.000 2.461 51 L HA 0.237 4.577 4.340 -0.000 0.000 0.272 51 L C -1.988 174.941 176.870 0.098 0.000 1.197 51 L CA -1.349 53.559 54.840 0.113 0.000 0.836 51 L CB -0.160 41.984 42.059 0.142 0.000 1.105 51 L HN 0.376 nan 8.230 nan 0.000 0.477 52 P HA 0.240 nan 4.420 nan 0.000 0.276 52 P C -0.018 177.322 177.300 0.067 0.000 1.244 52 P CA -0.567 62.566 63.100 0.056 0.000 0.801 52 P CB 0.682 32.408 31.700 0.043 0.000 1.006 53 R N 1.025 121.557 120.500 0.052 0.000 2.127 53 R HA -0.138 4.202 4.340 -0.000 0.000 0.238 53 R C 1.874 178.208 176.300 0.057 0.000 1.134 53 R CA 1.288 57.421 56.100 0.056 0.000 0.975 53 R CB -0.321 30.000 30.300 0.035 0.000 0.865 53 R HN 0.456 nan 8.270 nan 0.000 0.447 54 R N 0.185 120.712 120.500 0.046 0.000 2.249 54 R HA -0.088 4.252 4.340 -0.000 0.000 0.230 54 R C 1.733 178.060 176.300 0.046 0.000 1.121 54 R CA 0.931 57.054 56.100 0.039 0.000 0.997 54 R CB -0.067 30.252 30.300 0.031 0.000 0.867 54 R HN 0.242 nan 8.270 nan 0.000 0.465 55 R N -0.591 119.946 120.500 0.061 0.000 2.191 55 R HA 0.038 4.378 4.340 -0.000 0.000 0.187 55 R C 2.404 178.764 176.300 0.101 0.000 1.078 55 R CA 1.415 57.555 56.100 0.066 0.000 1.139 55 R CB -0.823 29.514 30.300 0.062 0.000 1.120 55 R HN 0.259 nan 8.270 nan 0.000 0.536 56 T N -1.247 113.403 114.554 0.159 0.000 2.849 56 T HA -0.087 4.263 4.350 -0.000 0.000 0.270 56 T C 1.613 176.443 174.700 0.215 0.000 1.066 56 T CA 1.646 63.910 62.100 0.273 0.000 1.130 56 T CB -0.388 68.676 68.868 0.326 0.000 0.864 56 T HN 0.530 nan 8.240 nan 0.000 0.481 57 G N 0.735 109.617 108.800 0.136 0.000 2.189 57 G HA2 -0.222 3.738 3.960 -0.000 0.000 0.267 57 G HA3 -0.222 3.738 3.960 -0.000 0.000 0.267 57 G C 0.009 174.975 174.900 0.110 0.000 0.975 57 G CA 0.349 45.516 45.100 0.111 0.000 0.644 57 G HN 0.626 nan 8.290 nan 0.000 0.537 58 L N 1.153 122.441 121.223 0.108 0.000 2.470 58 L HA 0.593 4.933 4.340 -0.000 0.000 0.243 58 L C 1.625 178.511 176.870 0.027 0.000 1.227 58 L CA 0.796 55.666 54.840 0.052 0.000 0.824 58 L CB 0.510 42.561 42.059 -0.014 0.000 1.175 58 L HN 0.536 nan 8.230 nan 0.000 0.503 59 S N -0.644 115.057 115.700 0.001 0.000 2.623 59 S HA 0.636 5.106 4.470 -0.000 0.000 0.278 59 S C 1.012 175.604 174.600 -0.013 0.000 1.148 59 S CA -0.150 58.049 58.200 -0.001 0.000 1.028 59 S CB 0.538 63.735 63.200 -0.005 0.000 1.145 59 S HN 0.671 nan 8.310 nan 0.000 0.523 60 A N 1.358 124.171 122.820 -0.011 0.000 1.844 60 A HA -0.126 4.194 4.320 -0.000 0.000 0.214 60 A C 2.144 179.712 177.584 -0.027 0.000 1.217 60 A CA 2.151 54.179 52.037 -0.015 0.000 0.644 60 A CB -1.579 17.414 19.000 -0.011 0.000 0.850 60 A HN 0.961 nan 8.150 nan 0.000 0.456 61 K N -0.424 119.959 120.400 -0.029 0.000 2.034 61 K HA -0.271 4.049 4.320 -0.000 0.000 0.214 61 K C 1.984 178.549 176.600 -0.057 0.000 1.051 61 K CA 2.115 58.379 56.287 -0.038 0.000 0.931 61 K CB -0.311 32.169 32.500 -0.034 0.000 0.715 61 K HN 0.598 nan 8.250 nan 0.000 0.446 62 E N 0.088 120.249 120.200 -0.066 0.000 2.068 62 E HA -0.328 4.022 4.350 -0.000 0.000 0.207 62 E C 2.197 178.726 176.600 -0.118 0.000 1.032 62 E CA 2.184 58.521 56.400 -0.105 0.000 0.839 62 E CB -0.130 29.512 29.700 -0.097 0.000 0.758 62 E HN 0.300 nan 8.360 nan 0.000 0.457 63 Q N 0.654 120.403 119.800 -0.084 0.000 2.030 63 Q HA -0.167 4.173 4.340 -0.000 0.000 0.204 63 Q C 1.999 177.950 176.000 -0.083 0.000 0.986 63 Q CA 1.777 57.529 55.803 -0.085 0.000 0.843 63 Q CB -0.041 28.670 28.738 -0.045 0.000 0.904 63 Q HN 0.147 nan 8.270 nan 0.000 0.420 64 R N 0.199 120.663 120.500 -0.060 0.000 2.112 64 R HA -0.178 4.162 4.340 -0.000 0.000 0.242 64 R C 2.466 178.729 176.300 -0.062 0.000 1.137 64 R CA 1.953 58.022 56.100 -0.052 0.000 0.944 64 R CB -1.121 29.155 30.300 -0.041 0.000 0.857 64 R HN 0.601 nan 8.270 nan 0.000 0.435 65 I N -0.718 119.808 120.570 -0.072 0.000 2.361 65 I HA -0.202 3.968 4.170 -0.000 0.000 0.251 65 I C 2.314 178.374 176.117 -0.095 0.000 1.133 65 I CA 1.280 62.535 61.300 -0.075 0.000 1.413 65 I CB -0.387 37.567 38.000 -0.077 0.000 1.073 65 I HN 0.061 nan 8.210 nan 0.000 0.424 66 L N 2.231 123.371 121.223 -0.139 0.000 2.023 66 L HA 0.082 4.422 4.340 -0.000 0.000 0.205 66 L C 2.789 179.586 176.870 -0.123 0.000 1.073 66 L CA 2.098 56.829 54.840 -0.182 0.000 0.745 66 L CB -0.938 40.938 42.059 -0.304 0.000 0.900 66 L HN 0.244 nan 8.230 nan 0.000 0.435 67 A N -0.271 122.488 122.820 -0.101 0.000 1.929 67 A HA -0.361 3.959 4.320 -0.000 0.000 0.221 67 A C 2.295 179.859 177.584 -0.033 0.000 1.211 67 A CA 2.523 54.526 52.037 -0.057 0.000 0.657 67 A CB -0.769 18.206 19.000 -0.041 0.000 0.827 67 A HN 0.477 nan 8.150 nan 0.000 0.462 68 K N -0.702 119.676 120.400 -0.037 0.000 1.965 68 K HA -0.093 4.227 4.320 -0.000 0.000 0.214 68 K C 2.436 179.030 176.600 -0.009 0.000 1.046 68 K CA 2.159 58.433 56.287 -0.023 0.000 0.944 68 K CB -1.122 31.359 32.500 -0.030 0.000 0.726 68 K HN 0.699 nan 8.250 nan 0.000 0.441 69 T N 0.181 114.731 114.554 -0.007 0.000 2.592 69 T HA -0.251 4.099 4.350 -0.000 0.000 0.267 69 T C 1.925 176.659 174.700 0.056 0.000 1.060 69 T CA 2.167 64.292 62.100 0.042 0.000 1.167 69 T CB -0.991 67.917 68.868 0.067 0.000 0.863 69 T HN 0.230 nan 8.240 nan 0.000 0.431 70 I N 1.690 122.273 120.570 0.022 0.000 2.381 70 I HA -0.268 3.902 4.170 -0.000 0.000 0.255 70 I C 2.696 178.851 176.117 0.063 0.000 1.140 70 I CA 1.785 63.104 61.300 0.032 0.000 1.404 70 I CB -0.498 37.505 38.000 0.005 0.000 1.075 70 I HN 0.401 nan 8.210 nan 0.000 0.433 71 K N 0.582 121.023 120.400 0.069 0.000 2.025 71 K HA -0.117 4.203 4.320 -0.000 0.000 0.207 71 K C 2.253 178.920 176.600 0.111 0.000 1.049 71 K CA 1.026 57.383 56.287 0.115 0.000 0.933 71 K CB -0.225 32.329 32.500 0.089 0.000 0.714 71 K HN 0.212 nan 8.250 nan 0.000 0.438 72 R N 0.865 121.400 120.500 0.058 0.000 2.103 72 R HA -0.189 4.151 4.340 -0.000 0.000 0.234 72 R C 2.501 178.851 176.300 0.084 0.000 1.132 72 R CA 1.667 57.783 56.100 0.027 0.000 0.925 72 R CB -0.703 29.559 30.300 -0.062 0.000 0.842 72 R HN 0.259 nan 8.270 nan 0.000 0.430 73 A N 1.223 124.121 122.820 0.129 0.000 1.882 73 A HA -0.321 3.999 4.320 -0.000 0.000 0.220 73 A C 2.134 179.712 177.584 -0.010 0.000 1.253 73 A CA 2.196 54.289 52.037 0.094 0.000 0.664 73 A CB -0.797 18.242 19.000 0.064 0.000 0.838 73 A HN 0.341 nan 8.150 nan 0.000 0.460 74 R N -0.822 119.639 120.500 -0.065 0.000 2.113 74 R HA -0.174 4.166 4.340 -0.000 0.000 0.244 74 R C 2.097 178.193 176.300 -0.339 0.000 1.142 74 R CA 1.950 57.860 56.100 -0.318 0.000 0.953 74 R CB -0.596 29.535 30.300 -0.282 0.000 0.860 74 R HN 0.671 nan 8.270 nan 0.000 0.438 75 I N 0.678 121.233 120.570 -0.024 0.000 2.335 75 I HA -0.257 3.913 4.170 -0.000 0.000 0.251 75 I C 1.526 177.648 176.117 0.009 0.000 1.129 75 I CA 0.780 62.132 61.300 0.085 0.000 1.402 75 I CB -0.199 37.883 38.000 0.138 0.000 1.069 75 I HN 0.191 nan 8.210 nan 0.000 0.424 76 L N 0.718 121.941 121.223 0.000 0.000 2.610 76 L HA 0.068 4.408 4.340 -0.000 0.000 0.232 76 L C 1.783 178.639 176.870 -0.024 0.000 1.149 76 L CA 1.123 55.975 54.840 0.019 0.000 0.872 76 L CB -1.702 40.399 42.059 0.070 0.000 0.992 76 L HN 0.494 nan 8.230 nan 0.000 0.447 77 G N -0.027 108.719 108.800 -0.091 0.000 2.180 77 G HA2 -0.327 3.633 3.960 -0.000 0.000 0.263 77 G HA3 -0.327 3.633 3.960 -0.000 0.000 0.263 77 G C 1.107 175.952 174.900 -0.091 0.000 0.989 77 G CA 0.673 45.703 45.100 -0.117 0.000 0.692 77 G HN 0.452 nan 8.290 nan 0.000 0.526 78 L N -1.238 119.941 121.223 -0.072 0.000 2.554 78 L HA 0.470 4.810 4.340 -0.000 0.000 0.226 78 L C 1.172 178.009 176.870 -0.055 0.000 1.137 78 L CA 0.491 55.305 54.840 -0.043 0.000 0.863 78 L CB 0.046 42.100 42.059 -0.007 0.000 0.985 78 L HN 0.289 nan 8.230 nan 0.000 0.451 79 L N -0.830 120.328 121.223 -0.108 0.000 2.582 79 L HA 0.426 4.766 4.340 -0.000 0.000 0.257 79 L C -2.615 174.124 176.870 -0.219 0.000 0.974 79 L CA -1.594 53.181 54.840 -0.109 0.000 0.851 79 L CB 3.192 45.214 42.059 -0.061 0.000 1.424 79 L HN -0.279 nan 8.230 nan 0.000 0.412 80 P HA 0.234 nan 4.420 nan 0.000 0.279 80 P C -0.034 177.179 177.300 -0.145 0.000 1.252 80 P CA -0.129 62.873 63.100 -0.163 0.000 0.811 80 P CB 0.920 32.594 31.700 -0.043 0.000 1.035 81 F N -0.671 119.292 119.950 0.022 0.000 2.582 81 F HA 0.130 4.657 4.527 -0.000 0.000 0.290 81 F C 1.432 177.243 175.800 0.019 0.000 1.115 81 F CA 0.520 58.531 58.000 0.019 0.000 1.445 81 F CB 0.744 39.753 39.000 0.015 0.000 1.126 81 F HN 0.329 nan 8.300 nan 0.000 0.574 82 T N 0.062 114.731 114.554 0.191 0.000 2.907 82 T HA 0.341 4.691 4.350 -0.000 0.000 0.344 82 T C -2.098 172.646 174.700 0.073 0.000 1.675 82 T CA -0.732 61.438 62.100 0.117 0.000 1.076 82 T CB 1.639 70.576 68.868 0.115 0.000 1.483 82 T HN 0.281 nan 8.240 nan 0.000 0.487 83 E N 2.259 122.491 120.200 0.053 0.000 2.363 83 E HA 0.553 4.903 4.350 -0.000 0.000 0.281 83 E C -1.284 175.335 176.600 0.032 0.000 0.953 83 E CA -1.346 55.076 56.400 0.036 0.000 0.778 83 E CB 1.258 30.973 29.700 0.025 0.000 1.220 83 E HN 0.278 nan 8.360 nan 0.000 0.431 84 K N 1.727 122.143 120.400 0.026 0.000 2.326 84 K HA 0.228 4.548 4.320 -0.000 0.000 0.275 84 K C -0.019 176.592 176.600 0.018 0.000 1.018 84 K CA -0.730 55.570 56.287 0.022 0.000 0.962 84 K CB 0.721 33.232 32.500 0.019 0.000 0.953 84 K HN 0.566 nan 8.250 nan 0.000 0.475 85 L N 2.662 123.895 121.223 0.017 0.000 2.426 85 L HA 0.143 4.483 4.340 -0.000 0.000 0.271 85 L C -0.733 176.144 176.870 0.011 0.000 1.169 85 L CA -0.017 54.832 54.840 0.014 0.000 0.836 85 L CB 0.904 42.972 42.059 0.014 0.000 1.112 85 L HN 0.302 nan 8.230 nan 0.000 0.465 86 V N 5.037 124.956 119.914 0.009 0.000 2.628 86 V HA 0.600 4.720 4.120 -0.000 0.000 0.306 86 V C 0.019 176.116 176.094 0.006 0.000 1.045 86 V CA -1.087 61.218 62.300 0.007 0.000 0.905 86 V CB 1.289 33.115 31.823 0.006 0.000 0.997 86 V HN 0.838 nan 8.190 nan 0.000 0.436 87 R N 2.316 122.819 120.500 0.005 0.000 1.827 87 R HA -0.118 4.222 4.340 -0.000 0.000 0.385 87 R C -0.662 175.641 176.300 0.005 0.000 1.215 87 R CA 0.212 56.314 56.100 0.004 0.000 0.985 87 R CB -0.206 30.096 30.300 0.003 0.000 2.989 87 R HN 0.774 nan 8.270 nan 0.000 0.489 88 K N 0.000 120.403 120.400 0.005 0.000 2.780 88 K HA 0.000 4.320 4.320 -0.000 0.000 0.191 88 K CA 0.000 56.290 56.287 0.005 0.000 0.838 88 K CB 0.000 32.503 32.500 0.006 0.000 1.064 88 K HN 0.000 nan 8.250 nan 0.000 0.543