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 3o4b_1_A DATA FIRST_RESID 11 DATA SEQUENCE PVLLKSTETG QYLRINPDGT VDGTRDRSDT HIQFQISPEG NGEVLLKSTE DATA SEQUENCE TGQYLRINPD GTVDGRDRSD THIQFQISPE GNGEVLLKST ETGXXXQYLR DATA SEQUENCE INPDGTVDGX XXRDRSDTHI QFQISPE 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 11 P HA 0.000 nan 4.420 nan 0.000 0.216 11 P C 0.000 177.327 177.300 0.044 0.000 1.155 11 P CA 0.000 63.115 63.100 0.024 0.000 0.800 11 P CB 0.000 31.697 31.700 -0.004 0.000 0.726 12 V N -1.504 118.461 119.914 0.085 0.000 3.046 12 V HA 0.826 4.926 4.120 -0.032 0.000 0.316 12 V C -1.033 175.153 176.094 0.154 0.000 1.104 12 V CA -0.852 61.505 62.300 0.096 0.000 1.006 12 V CB 1.835 33.705 31.823 0.080 0.000 1.058 12 V HN 0.447 nan 8.190 nan 0.000 0.440 13 L N 2.025 123.340 121.223 0.153 0.000 2.334 13 L HA 0.630 4.950 4.340 -0.032 0.000 0.273 13 L C -0.873 176.140 176.870 0.237 0.000 1.013 13 L CA -0.675 54.304 54.840 0.233 0.000 0.816 13 L CB 1.900 44.076 42.059 0.196 0.000 1.278 13 L HN 0.516 nan 8.230 nan 0.000 0.431 14 L N 3.165 124.549 121.223 0.269 0.000 2.324 14 L HA 0.477 4.798 4.340 -0.032 0.000 0.274 14 L C -0.346 176.742 176.870 0.364 0.000 1.012 14 L CA -0.280 54.666 54.840 0.177 0.000 0.859 14 L CB 1.383 43.317 42.059 -0.207 0.000 1.224 14 L HN 0.526 nan 8.230 nan 0.000 0.429 15 K N 1.948 122.519 120.400 0.284 0.000 2.244 15 K HA 0.393 4.694 4.320 -0.032 0.000 0.260 15 K C -0.456 176.040 176.600 -0.174 0.000 0.951 15 K CA -0.407 55.859 56.287 -0.036 0.000 0.826 15 K CB 1.902 34.226 32.500 -0.294 0.000 1.108 15 K HN 0.356 nan 8.250 nan 0.000 0.433 16 S N 2.273 117.739 115.700 -0.391 0.000 2.430 16 S HA -0.006 4.444 4.470 -0.032 0.000 0.282 16 S C 1.388 175.760 174.600 -0.381 0.000 1.186 16 S CA -0.285 57.520 58.200 -0.659 0.000 1.060 16 S CB 0.547 63.401 63.200 -0.576 0.000 0.966 16 S HN 0.788 nan 8.310 nan 0.000 0.501 17 T N 2.386 116.740 114.554 -0.334 0.000 2.699 17 T HA -0.211 4.120 4.350 -0.032 0.000 0.268 17 T C 1.496 176.090 174.700 -0.177 0.000 1.036 17 T CA 1.625 63.601 62.100 -0.206 0.000 1.147 17 T CB -0.404 68.368 68.868 -0.160 0.000 0.862 17 T HN 0.617 nan 8.240 nan 0.000 0.446 18 E N 1.465 121.550 120.200 -0.191 0.000 2.072 18 E HA -0.086 4.245 4.350 -0.032 0.000 0.191 18 E C 2.268 178.812 176.600 -0.093 0.000 0.985 18 E CA 1.762 58.074 56.400 -0.146 0.000 0.801 18 E CB -0.258 29.326 29.700 -0.194 0.000 0.750 18 E HN 0.818 nan 8.360 nan 0.000 0.452 19 T N -4.370 110.127 114.554 -0.094 0.000 3.023 19 T HA 0.290 4.620 4.350 -0.032 0.000 0.253 19 T C 1.440 176.078 174.700 -0.104 0.000 1.038 19 T CA 0.369 62.430 62.100 -0.065 0.000 0.962 19 T CB 0.487 69.336 68.868 -0.032 0.000 1.018 19 T HN 0.289 nan 8.240 nan 0.000 0.521 20 G N 1.580 110.280 108.800 -0.166 0.000 2.187 20 G HA2 -0.266 3.675 3.960 -0.032 0.000 0.261 20 G HA3 -0.266 3.675 3.960 -0.032 0.000 0.261 20 G C -0.210 174.508 174.900 -0.304 0.000 1.000 20 G CA 0.304 45.268 45.100 -0.227 0.000 0.718 20 G HN 0.695 nan 8.290 nan 0.000 0.519 21 Q N -0.969 118.687 119.800 -0.239 0.000 2.235 21 Q HA 0.581 4.902 4.340 -0.032 0.000 0.250 21 Q C -0.444 175.426 176.000 -0.217 0.000 0.909 21 Q CA -0.581 55.123 55.803 -0.165 0.000 0.910 21 Q CB 0.936 29.650 28.738 -0.040 0.000 1.223 21 Q HN 0.443 nan 8.270 nan 0.000 0.432 22 Y N 0.829 121.181 120.300 0.087 0.000 2.334 22 Y HA 0.241 4.775 4.550 -0.027 0.000 0.328 22 Y C 0.004 176.013 175.900 0.181 0.000 1.130 22 Y CA -0.899 57.285 58.100 0.139 0.000 1.163 22 Y CB 0.747 39.285 38.460 0.131 0.000 1.207 22 Y HN 0.480 nan 8.280 nan 0.000 0.471 23 L N 4.232 125.690 121.223 0.392 0.000 2.456 23 L HA 0.292 4.613 4.340 -0.032 0.000 0.272 23 L C -0.183 176.956 176.870 0.449 0.000 1.189 23 L CA 0.153 55.203 54.840 0.350 0.000 0.846 23 L CB 0.290 42.467 42.059 0.197 0.000 1.111 23 L HN 0.738 nan 8.230 nan 0.000 0.475 24 R N 5.129 125.826 120.500 0.328 0.000 2.574 24 R HA 0.567 4.888 4.340 -0.032 0.000 0.288 24 R C -1.607 174.794 176.300 0.168 0.000 1.004 24 R CA -0.596 55.641 56.100 0.228 0.000 0.895 24 R CB 1.031 31.424 30.300 0.155 0.000 1.191 24 R HN 0.699 nan 8.270 nan 0.000 0.444 25 I N 4.344 124.961 120.570 0.078 0.000 2.312 25 I HA 0.262 4.412 4.170 -0.032 0.000 0.290 25 I C -0.115 175.964 176.117 -0.063 0.000 1.008 25 I CA -0.949 60.370 61.300 0.031 0.000 1.226 25 I CB 1.428 39.441 38.000 0.020 0.000 1.371 25 I HN 0.526 nan 8.210 nan 0.000 0.468 26 N N 8.458 127.101 118.700 -0.095 0.000 2.483 26 N HA 0.212 4.933 4.740 -0.032 0.000 0.269 26 N C -1.606 173.799 175.510 -0.176 0.000 1.209 26 N CA -1.350 51.563 53.050 -0.228 0.000 0.969 26 N CB 0.954 39.342 38.487 -0.165 0.000 1.173 26 N HN 0.349 nan 8.380 nan 0.000 0.475 27 P HA -0.142 nan 4.420 nan 0.000 0.219 27 P C 0.418 177.681 177.300 -0.061 0.000 1.146 27 P CA 1.277 64.316 63.100 -0.102 0.000 0.808 27 P CB 0.142 31.792 31.700 -0.084 0.000 0.779 28 D N -1.195 119.165 120.400 -0.067 0.000 2.363 28 D HA 0.042 4.663 4.640 -0.032 0.000 0.226 28 D C 1.517 177.806 176.300 -0.019 0.000 1.020 28 D CA 0.805 54.783 54.000 -0.036 0.000 0.892 28 D CB -0.905 39.875 40.800 -0.034 0.000 0.900 28 D HN 0.289 nan 8.370 nan 0.000 0.531 29 G N -0.159 108.630 108.800 -0.019 0.000 2.213 29 G HA2 -0.269 3.671 3.960 -0.032 0.000 0.236 29 G HA3 -0.269 3.671 3.960 -0.032 0.000 0.236 29 G C 0.541 175.451 174.900 0.016 0.000 0.991 29 G CA 0.406 45.509 45.100 0.006 0.000 0.629 29 G HN 0.801 nan 8.290 nan 0.000 0.517 30 T N -1.215 113.340 114.554 0.002 0.000 2.868 30 T HA 0.623 4.954 4.350 -0.032 0.000 0.292 30 T C -0.007 174.710 174.700 0.029 0.000 1.028 30 T CA -0.028 62.081 62.100 0.015 0.000 1.059 30 T CB 2.541 71.412 68.868 0.005 0.000 0.991 30 T HN 0.908 nan 8.240 nan 0.000 0.531 31 V N 3.578 123.522 119.914 0.051 0.000 2.531 31 V HA 0.602 4.703 4.120 -0.032 0.000 0.301 31 V C -0.712 175.430 176.094 0.079 0.000 1.034 31 V CA -0.714 61.635 62.300 0.081 0.000 0.865 31 V CB 1.487 33.376 31.823 0.109 0.000 0.995 31 V HN 1.223 nan 8.190 nan 0.000 0.424 32 D N 3.000 123.454 120.400 0.090 0.000 2.812 32 D HA 0.614 5.234 4.640 -0.032 0.000 0.318 32 D C -0.184 176.186 176.300 0.116 0.000 1.234 32 D CA -0.460 53.591 54.000 0.085 0.000 0.989 32 D CB 1.849 42.682 40.800 0.055 0.000 1.442 32 D HN 0.660 nan 8.370 nan 0.000 0.537 33 G N -1.613 107.247 108.800 0.100 0.000 2.420 33 G HA2 0.544 4.484 3.960 -0.032 0.000 0.331 33 G HA3 0.544 4.484 3.960 -0.032 0.000 0.331 33 G C -1.054 173.911 174.900 0.109 0.000 1.168 33 G CA -0.486 44.685 45.100 0.118 0.000 0.936 33 G HN 0.525 nan 8.290 nan 0.000 0.479 34 T N -0.401 114.244 114.554 0.152 0.000 2.900 34 T HA 0.444 4.775 4.350 -0.032 0.000 0.303 34 T C 0.405 175.229 174.700 0.207 0.000 1.142 34 T CA -0.695 61.493 62.100 0.146 0.000 1.007 34 T CB 1.498 70.450 68.868 0.139 0.000 1.156 34 T HN 0.414 nan 8.240 nan 0.000 0.490 35 R N 1.284 121.882 120.500 0.163 0.000 2.427 35 R HA 0.183 4.503 4.340 -0.032 0.000 0.262 35 R C -0.370 176.049 176.300 0.199 0.000 0.943 35 R CA -0.287 55.938 56.100 0.207 0.000 1.081 35 R CB 0.237 30.601 30.300 0.107 0.000 1.166 35 R HN 0.437 nan 8.270 nan 0.000 0.534 36 D N 1.262 121.751 120.400 0.147 0.000 2.470 36 D HA -0.005 4.616 4.640 -0.032 0.000 0.226 36 D C 1.107 177.423 176.300 0.027 0.000 1.196 36 D CA -0.106 53.942 54.000 0.080 0.000 0.979 36 D CB 0.610 41.446 40.800 0.059 0.000 1.059 36 D HN -0.144 nan 8.370 nan 0.000 0.515 37 R N 1.631 122.132 120.500 0.002 0.000 2.249 37 R HA -0.140 4.180 4.340 -0.032 0.000 0.230 37 R C 1.635 177.864 176.300 -0.118 0.000 1.121 37 R CA 1.722 57.742 56.100 -0.134 0.000 0.997 37 R CB -0.203 30.053 30.300 -0.074 0.000 0.867 37 R HN 0.341 nan 8.270 nan 0.000 0.465 38 S N -1.358 114.308 115.700 -0.056 0.000 2.558 38 S HA 0.026 4.477 4.470 -0.032 0.000 0.217 38 S C 0.335 174.902 174.600 -0.054 0.000 0.975 38 S CA -0.290 57.879 58.200 -0.052 0.000 0.912 38 S CB -0.028 63.155 63.200 -0.027 0.000 0.776 38 S HN 0.186 nan 8.310 nan 0.000 0.526 39 D N 3.124 123.499 120.400 -0.042 0.000 2.371 39 D HA 0.100 4.721 4.640 -0.032 0.000 0.256 39 D C 1.439 177.688 176.300 -0.085 0.000 1.193 39 D CA 0.545 54.533 54.000 -0.018 0.000 0.881 39 D CB 1.654 42.482 40.800 0.047 0.000 1.143 39 D HN 0.379 nan 8.370 nan 0.000 0.473 40 T N 1.034 115.486 114.554 -0.170 0.000 3.007 40 T HA -0.154 4.177 4.350 -0.032 0.000 0.270 40 T C 1.330 175.835 174.700 -0.326 0.000 1.107 40 T CA 1.047 62.985 62.100 -0.270 0.000 1.118 40 T CB -0.384 68.275 68.868 -0.349 0.000 0.889 40 T HN 0.492 nan 8.240 nan 0.000 0.506 41 H N 1.108 120.116 119.070 -0.104 0.000 2.556 41 H HA 0.326 4.862 4.556 -0.033 0.000 0.268 41 H C 1.858 177.081 175.328 -0.176 0.000 0.996 41 H CA 0.784 56.748 56.048 -0.140 0.000 1.157 41 H CB -0.404 29.303 29.762 -0.091 0.000 1.355 41 H HN 0.629 nan 8.280 nan 0.000 0.597 42 I N -1.912 118.632 120.570 -0.043 0.000 3.793 42 I HA 0.097 4.248 4.170 -0.032 0.000 0.315 42 I C -0.089 176.009 176.117 -0.032 0.000 1.275 42 I CA -0.009 61.301 61.300 0.016 0.000 1.214 42 I CB 0.094 38.118 38.000 0.039 0.000 1.018 42 I HN 0.010 nan 8.210 nan 0.000 0.439 43 Q N 1.620 121.311 119.800 -0.181 0.000 2.288 43 Q HA 0.483 4.803 4.340 -0.032 0.000 0.258 43 Q C -1.384 174.439 176.000 -0.296 0.000 0.957 43 Q CA -0.110 55.613 55.803 -0.134 0.000 0.919 43 Q CB 1.382 30.042 28.738 -0.129 0.000 1.185 43 Q HN 0.261 nan 8.270 nan 0.000 0.408 44 F N 0.727 120.661 119.950 -0.028 0.000 2.561 44 F HA 0.321 4.830 4.527 -0.030 0.000 0.321 44 F C 0.045 175.827 175.800 -0.029 0.000 1.065 44 F CA -0.819 57.162 58.000 -0.033 0.000 0.934 44 F CB 1.914 40.891 39.000 -0.037 0.000 1.215 44 F HN 0.368 nan 8.300 nan 0.000 0.471 45 Q N 2.647 122.547 119.800 0.165 0.000 2.316 45 Q HA 0.585 4.905 4.340 -0.032 0.000 0.264 45 Q C -1.494 174.581 176.000 0.126 0.000 0.987 45 Q CA -0.540 55.326 55.803 0.106 0.000 0.852 45 Q CB 1.447 30.216 28.738 0.052 0.000 1.287 45 Q HN 0.676 nan 8.270 nan 0.000 0.448 46 I N 3.550 124.173 120.570 0.088 0.000 2.304 46 I HA 0.258 4.409 4.170 -0.032 0.000 0.291 46 I C -0.197 175.964 176.117 0.073 0.000 1.018 46 I CA -0.322 61.020 61.300 0.068 0.000 1.260 46 I CB 1.363 39.380 38.000 0.028 0.000 1.390 46 I HN 0.611 nan 8.210 nan 0.000 0.475 47 S N 6.474 122.232 115.700 0.096 0.000 2.566 47 S HA 0.704 5.155 4.470 -0.032 0.000 0.298 47 S C -2.857 171.788 174.600 0.075 0.000 1.083 47 S CA -1.812 56.441 58.200 0.088 0.000 0.978 47 S CB 2.034 65.305 63.200 0.117 0.000 1.073 47 S HN 0.176 nan 8.310 nan 0.000 0.491 48 P HA 0.408 nan 4.420 nan 0.000 0.271 48 P C -0.935 176.385 177.300 0.033 0.000 1.216 48 P CA -0.025 63.099 63.100 0.040 0.000 0.776 48 P CB 0.386 32.104 31.700 0.029 0.000 0.881 49 E N 2.253 122.467 120.200 0.022 0.000 2.267 49 E HA 0.512 4.842 4.350 -0.032 0.000 0.248 49 E C 0.474 177.071 176.600 -0.006 0.000 0.899 49 E CA -0.288 56.112 56.400 0.000 0.000 0.764 49 E CB 0.087 29.781 29.700 -0.010 0.000 1.227 49 E HN 0.656 nan 8.360 nan 0.000 0.421 50 G N 4.610 113.405 108.800 -0.008 0.000 2.552 50 G HA2 -0.385 3.556 3.960 -0.032 0.000 0.265 50 G HA3 -0.385 3.556 3.960 -0.032 0.000 0.265 50 G C 0.468 175.368 174.900 -0.001 0.000 1.234 50 G CA 0.355 45.450 45.100 -0.009 0.000 0.944 50 G HN 0.783 nan 8.290 nan 0.000 0.568 51 N N 0.303 119.001 118.700 -0.003 0.000 2.236 51 N HA 0.421 5.141 4.740 -0.032 0.000 0.196 51 N C 1.411 176.924 175.510 0.005 0.000 1.114 51 N CA 1.448 54.499 53.050 0.002 0.000 0.859 51 N CB 0.719 39.206 38.487 0.000 0.000 0.982 51 N HN 1.348 nan 8.380 nan 0.000 0.493 52 G N -1.197 107.605 108.800 0.003 0.000 3.738 52 G HA2 0.199 4.139 3.960 -0.032 0.000 0.241 52 G HA3 0.199 4.139 3.960 -0.032 0.000 0.241 52 G C -0.260 174.647 174.900 0.013 0.000 1.068 52 G CA -0.302 44.803 45.100 0.007 0.000 0.899 52 G HN 0.218 nan 8.290 nan 0.000 0.519 53 E N -0.408 119.800 120.200 0.014 0.000 2.378 53 E HA 0.659 4.989 4.350 -0.032 0.000 0.265 53 E C -0.941 175.686 176.600 0.045 0.000 0.932 53 E CA -0.993 55.422 56.400 0.026 0.000 0.795 53 E CB 3.116 32.817 29.700 0.002 0.000 1.296 53 E HN 0.171 nan 8.360 nan 0.000 0.438 54 V N -1.535 118.428 119.914 0.082 0.000 3.040 54 V HA 0.634 4.735 4.120 -0.032 0.000 0.312 54 V C -1.014 175.174 176.094 0.156 0.000 1.115 54 V CA -1.005 61.353 62.300 0.097 0.000 0.998 54 V CB 1.349 33.219 31.823 0.078 0.000 1.042 54 V HN 0.510 nan 8.190 nan 0.000 0.433 55 L N 2.410 123.725 121.223 0.154 0.000 2.331 55 L HA 0.641 4.962 4.340 -0.032 0.000 0.275 55 L C -0.815 176.189 176.870 0.223 0.000 1.022 55 L CA -0.714 54.267 54.840 0.234 0.000 0.812 55 L CB 1.825 44.016 42.059 0.220 0.000 1.257 55 L HN 0.527 nan 8.230 nan 0.000 0.435 56 L N 3.073 124.435 121.223 0.232 0.000 2.324 56 L HA 0.496 4.816 4.340 -0.032 0.000 0.274 56 L C -0.330 176.732 176.870 0.319 0.000 1.012 56 L CA -0.321 54.590 54.840 0.119 0.000 0.859 56 L CB 1.275 43.169 42.059 -0.274 0.000 1.224 56 L HN 0.533 nan 8.230 nan 0.000 0.429 57 K N 1.978 122.549 120.400 0.286 0.000 2.221 57 K HA 0.371 4.671 4.320 -0.032 0.000 0.258 57 K C -0.099 176.485 176.600 -0.028 0.000 0.944 57 K CA -0.438 55.869 56.287 0.033 0.000 0.823 57 K CB 1.974 34.358 32.500 -0.193 0.000 1.113 57 K HN 0.454 nan 8.250 nan 0.000 0.431 58 S N 2.583 118.146 115.700 -0.228 0.000 2.498 58 S HA -0.003 4.448 4.470 -0.032 0.000 0.281 58 S C 0.851 175.280 174.600 -0.284 0.000 1.265 58 S CA -0.079 57.859 58.200 -0.436 0.000 1.071 58 S CB 0.627 63.631 63.200 -0.327 0.000 0.894 58 S HN 0.708 nan 8.310 nan 0.000 0.491 59 T N 4.629 119.016 114.554 -0.278 0.000 2.746 59 T HA -0.060 4.271 4.350 -0.032 0.000 0.267 59 T C 1.488 176.095 174.700 -0.155 0.000 1.039 59 T CA 1.274 63.270 62.100 -0.173 0.000 1.142 59 T CB -0.137 68.642 68.868 -0.148 0.000 0.866 59 T HN 0.671 nan 8.240 nan 0.000 0.444 60 E N 0.592 120.686 120.200 -0.176 0.000 2.318 60 E HA 0.023 4.354 4.350 -0.032 0.000 0.193 60 E C 2.298 178.849 176.600 -0.082 0.000 0.998 60 E CA 1.019 57.333 56.400 -0.144 0.000 0.859 60 E CB -0.016 29.545 29.700 -0.232 0.000 0.812 60 E HN 0.699 nan 8.360 nan 0.000 0.492 61 T N -4.197 110.310 114.554 -0.078 0.000 2.975 61 T HA 0.325 4.655 4.350 -0.032 0.000 0.257 61 T C 1.531 176.179 174.700 -0.088 0.000 1.003 61 T CA 0.633 62.705 62.100 -0.047 0.000 0.932 61 T CB 0.729 69.588 68.868 -0.016 0.000 1.087 61 T HN 0.149 nan 8.240 nan 0.000 0.512 62 G N 1.566 110.280 108.800 -0.144 0.000 2.168 62 G HA2 -0.270 3.671 3.960 -0.032 0.000 0.263 62 G HA3 -0.270 3.671 3.960 -0.032 0.000 0.263 62 G C -0.129 174.590 174.900 -0.301 0.000 0.977 62 G CA 0.299 45.278 45.100 -0.201 0.000 0.659 62 G HN 0.704 nan 8.290 nan 0.000 0.533 63 Q N -0.694 118.973 119.800 -0.222 0.000 2.293 63 Q HA 0.566 4.886 4.340 -0.032 0.000 0.251 63 Q C -0.443 175.422 176.000 -0.226 0.000 0.930 63 Q CA -0.390 55.313 55.803 -0.167 0.000 0.893 63 Q CB 0.754 29.470 28.738 -0.036 0.000 1.215 63 Q HN 0.459 nan 8.270 nan 0.000 0.425 64 Y N 0.796 121.152 120.300 0.093 0.000 2.334 64 Y HA 0.240 4.770 4.550 -0.033 0.000 0.328 64 Y C -0.052 175.950 175.900 0.170 0.000 1.130 64 Y CA -0.970 57.212 58.100 0.137 0.000 1.163 64 Y CB 0.736 39.272 38.460 0.127 0.000 1.207 64 Y HN 0.461 nan 8.280 nan 0.000 0.471 65 L N 4.298 125.744 121.223 0.371 0.000 2.416 65 L HA 0.282 4.602 4.340 -0.032 0.000 0.272 65 L C -0.151 176.968 176.870 0.415 0.000 1.161 65 L CA 0.105 55.135 54.840 0.318 0.000 0.845 65 L CB 0.259 42.414 42.059 0.159 0.000 1.119 65 L HN 0.721 nan 8.230 nan 0.000 0.464 66 R N 5.235 125.922 120.500 0.311 0.000 2.532 66 R HA 0.567 4.888 4.340 -0.032 0.000 0.297 66 R C -1.532 174.875 176.300 0.179 0.000 0.984 66 R CA -0.586 55.654 56.100 0.233 0.000 0.884 66 R CB 1.015 31.411 30.300 0.160 0.000 1.182 66 R HN 0.684 nan 8.270 nan 0.000 0.442 67 I N 4.497 125.134 120.570 0.113 0.000 2.312 67 I HA 0.243 4.393 4.170 -0.032 0.000 0.290 67 I C -0.109 175.982 176.117 -0.043 0.000 1.008 67 I CA -0.936 60.398 61.300 0.056 0.000 1.226 67 I CB 1.371 39.399 38.000 0.046 0.000 1.371 67 I HN 0.553 nan 8.210 nan 0.000 0.468 68 N N 7.931 126.581 118.700 -0.083 0.000 2.467 68 N HA 0.184 4.905 4.740 -0.032 0.000 0.262 68 N C -1.732 173.656 175.510 -0.202 0.000 1.234 68 N CA -1.370 51.544 53.050 -0.227 0.000 0.952 68 N CB 0.795 39.191 38.487 -0.152 0.000 1.158 68 N HN 0.255 nan 8.380 nan 0.000 0.463 69 P HA -0.155 nan 4.420 nan 0.000 0.217 69 P C 0.537 177.793 177.300 -0.073 0.000 1.148 69 P CA 1.361 64.378 63.100 -0.138 0.000 0.828 69 P CB 0.106 31.730 31.700 -0.126 0.000 0.783 70 D N -2.069 118.287 120.400 -0.072 0.000 2.363 70 D HA 0.048 4.669 4.640 -0.032 0.000 0.226 70 D C 1.434 177.722 176.300 -0.020 0.000 1.020 70 D CA 0.851 54.829 54.000 -0.037 0.000 0.892 70 D CB -0.911 39.869 40.800 -0.033 0.000 0.900 70 D HN 0.258 nan 8.370 nan 0.000 0.531 71 G N -0.158 108.629 108.800 -0.021 0.000 2.194 71 G HA2 -0.254 3.686 3.960 -0.032 0.000 0.236 71 G HA3 -0.254 3.686 3.960 -0.032 0.000 0.236 71 G C 0.504 175.414 174.900 0.016 0.000 0.987 71 G CA 0.334 45.437 45.100 0.005 0.000 0.635 71 G HN 0.780 nan 8.290 nan 0.000 0.520 72 T N -1.320 113.235 114.554 0.003 0.000 2.868 72 T HA 0.620 4.950 4.350 -0.032 0.000 0.292 72 T C -0.015 174.703 174.700 0.031 0.000 1.028 72 T CA -0.041 62.068 62.100 0.016 0.000 1.059 72 T CB 2.579 71.450 68.868 0.005 0.000 0.991 72 T HN 0.913 nan 8.240 nan 0.000 0.531 73 V N 3.542 123.488 119.914 0.053 0.000 2.531 73 V HA 0.572 4.673 4.120 -0.032 0.000 0.301 73 V C -0.792 175.350 176.094 0.079 0.000 1.034 73 V CA -0.753 61.597 62.300 0.083 0.000 0.865 73 V CB 1.492 33.380 31.823 0.109 0.000 0.995 73 V HN 1.216 nan 8.190 nan 0.000 0.424 74 D N 3.093 123.546 120.400 0.088 0.000 2.798 74 D HA 0.695 5.316 4.640 -0.032 0.000 0.308 74 D C 0.002 176.367 176.300 0.110 0.000 1.187 74 D CA -0.381 53.667 54.000 0.081 0.000 1.033 74 D CB 1.791 42.624 40.800 0.054 0.000 1.445 74 D HN 0.627 nan 8.370 nan 0.000 0.550 75 G N -1.586 107.270 108.800 0.093 0.000 2.667 75 G HA2 0.581 4.522 3.960 -0.032 0.000 0.310 75 G HA3 0.581 4.522 3.960 -0.032 0.000 0.310 75 G C -0.095 174.869 174.900 0.106 0.000 1.259 75 G CA -0.845 44.321 45.100 0.111 0.000 1.019 75 G HN 0.379 nan 8.290 nan 0.000 0.496 76 R N -0.916 119.682 120.500 0.164 0.000 2.538 76 R HA 0.121 4.441 4.340 -0.032 0.000 0.372 76 R C -0.703 175.717 176.300 0.200 0.000 0.950 76 R CA -0.392 55.830 56.100 0.204 0.000 1.168 76 R CB 0.936 31.297 30.300 0.102 0.000 1.542 76 R HN 0.473 nan 8.270 nan 0.000 0.536 77 D N 1.460 121.949 120.400 0.149 0.000 2.383 77 D HA 0.007 4.627 4.640 -0.032 0.000 0.245 77 D C 1.077 177.401 176.300 0.041 0.000 1.263 77 D CA 0.024 54.076 54.000 0.085 0.000 0.936 77 D CB 0.927 41.764 40.800 0.061 0.000 1.053 77 D HN -0.144 nan 8.370 nan 0.000 0.507 78 R N 1.919 122.430 120.500 0.018 0.000 2.237 78 R HA -0.085 4.235 4.340 -0.032 0.000 0.219 78 R C 1.734 177.975 176.300 -0.099 0.000 1.080 78 R CA 1.407 57.448 56.100 -0.097 0.000 0.995 78 R CB -0.242 30.034 30.300 -0.040 0.000 0.875 78 R HN 0.364 nan 8.270 nan 0.000 0.462 79 S N -1.046 114.628 115.700 -0.045 0.000 2.562 79 S HA 0.011 4.461 4.470 -0.032 0.000 0.221 79 S C 0.424 174.995 174.600 -0.047 0.000 0.975 79 S CA -0.278 57.895 58.200 -0.044 0.000 0.918 79 S CB -0.154 63.033 63.200 -0.021 0.000 0.772 79 S HN 0.191 nan 8.310 nan 0.000 0.531 80 D N 2.869 123.246 120.400 -0.037 0.000 2.425 80 D HA 0.055 4.676 4.640 -0.032 0.000 0.247 80 D C 1.137 177.395 176.300 -0.070 0.000 1.147 80 D CA 0.657 54.651 54.000 -0.010 0.000 0.879 80 D CB 1.580 42.405 40.800 0.041 0.000 1.179 80 D HN 0.423 nan 8.370 nan 0.000 0.456 81 T N 0.569 115.050 114.554 -0.122 0.000 3.148 81 T HA -0.008 4.323 4.350 -0.032 0.000 0.253 81 T C 1.038 175.480 174.700 -0.429 0.000 1.134 81 T CA 0.518 62.448 62.100 -0.283 0.000 1.051 81 T CB -0.068 68.586 68.868 -0.356 0.000 0.959 81 T HN 0.458 nan 8.240 nan 0.000 0.525 82 H N 0.662 119.670 119.070 -0.102 0.000 2.528 82 H HA 0.360 4.896 4.556 -0.033 0.000 0.282 82 H C 1.509 176.736 175.328 -0.167 0.000 1.097 82 H CA 0.018 55.982 56.048 -0.141 0.000 1.121 82 H CB 0.361 30.067 29.762 -0.093 0.000 1.590 82 H HN 0.600 nan 8.280 nan 0.000 0.553 83 I N -1.683 118.855 120.570 -0.054 0.000 3.956 83 I HA 0.196 4.346 4.170 -0.032 0.000 0.333 83 I C -0.370 175.734 176.117 -0.021 0.000 1.302 83 I CA -0.248 61.066 61.300 0.023 0.000 1.122 83 I CB 0.285 38.308 38.000 0.038 0.000 1.013 83 I HN -0.197 nan 8.210 nan 0.000 0.405 84 Q N 1.609 121.290 119.800 -0.199 0.000 2.267 84 Q HA 0.564 4.884 4.340 -0.032 0.000 0.255 84 Q C -1.314 174.483 176.000 -0.338 0.000 0.923 84 Q CA 0.305 56.017 55.803 -0.152 0.000 0.925 84 Q CB 1.297 29.946 28.738 -0.148 0.000 1.195 84 Q HN 0.274 nan 8.270 nan 0.000 0.417 85 F N 0.434 120.362 119.950 -0.036 0.000 2.561 85 F HA 0.436 4.942 4.527 -0.035 0.000 0.321 85 F C 0.143 175.923 175.800 -0.034 0.000 1.065 85 F CA -0.882 57.094 58.000 -0.040 0.000 0.934 85 F CB 1.880 40.852 39.000 -0.048 0.000 1.215 85 F HN 0.294 nan 8.300 nan 0.000 0.471 86 Q N 2.154 122.048 119.800 0.157 0.000 2.312 86 Q HA 0.587 4.907 4.340 -0.032 0.000 0.263 86 Q C -1.153 174.922 176.000 0.125 0.000 0.995 86 Q CA -0.670 55.196 55.803 0.105 0.000 0.853 86 Q CB 2.826 31.596 28.738 0.053 0.000 1.300 86 Q HN 0.501 nan 8.270 nan 0.000 0.448 87 I N 2.222 122.843 120.570 0.085 0.000 2.321 87 I HA 0.229 4.379 4.170 -0.032 0.000 0.291 87 I C -0.207 175.951 176.117 0.069 0.000 0.998 87 I CA -0.387 60.952 61.300 0.065 0.000 1.227 87 I CB 1.275 39.290 38.000 0.026 0.000 1.368 87 I HN 0.532 nan 8.210 nan 0.000 0.466 88 S N 6.453 122.206 115.700 0.089 0.000 2.478 88 S HA 0.594 5.045 4.470 -0.032 0.000 0.312 88 S C -2.667 171.970 174.600 0.063 0.000 1.094 88 S CA -1.789 56.459 58.200 0.080 0.000 1.081 88 S CB 1.579 64.844 63.200 0.108 0.000 1.007 88 S HN 0.212 nan 8.310 nan 0.000 0.475 89 P HA 0.211 nan 4.420 nan 0.000 0.267 89 P C -0.002 177.313 177.300 0.026 0.000 1.200 89 P CA 0.228 63.347 63.100 0.033 0.000 0.772 89 P CB 0.403 32.119 31.700 0.025 0.000 0.855 90 E N 1.412 121.622 120.200 0.017 0.000 2.876 90 E HA 0.357 4.688 4.350 -0.032 0.000 0.208 90 E C 0.038 176.634 176.600 -0.006 0.000 0.981 90 E CA -0.132 56.269 56.400 0.001 0.000 1.174 90 E CB -0.278 29.419 29.700 -0.005 0.000 1.047 90 E HN 0.629 nan 8.360 nan 0.000 0.477 91 G N 1.479 110.279 108.800 0.000 0.000 2.750 91 G HA2 -0.205 3.735 3.960 -0.032 0.000 0.686 91 G HA3 -0.205 3.735 3.960 -0.032 0.000 0.686 91 G C -0.082 174.815 174.900 -0.005 0.000 1.395 91 G CA -0.329 44.769 45.100 -0.003 0.000 0.918 91 G HN 0.441 nan 8.290 nan 0.000 0.594 92 N N -1.363 117.335 118.700 -0.003 0.000 4.875 92 N HA -0.163 4.557 4.740 -0.032 0.000 0.299 92 N C 1.498 177.011 175.510 0.004 0.000 0.905 92 N CA 2.220 55.268 53.050 -0.003 0.000 1.035 92 N CB -1.175 37.306 38.487 -0.010 0.000 0.829 92 N HN 2.041 nan 8.380 nan 0.000 0.545 93 G N 0.429 109.232 108.800 0.005 0.000 3.332 93 G HA2 0.168 4.108 3.960 -0.032 0.000 0.242 93 G HA3 0.168 4.108 3.960 -0.032 0.000 0.242 93 G C -0.008 174.904 174.900 0.020 0.000 1.276 93 G CA 0.272 45.380 45.100 0.013 0.000 0.988 93 G HN 0.411 nan 8.290 nan 0.000 0.517 94 E N -0.159 120.050 120.200 0.015 0.000 2.202 94 E HA 0.520 4.850 4.350 -0.032 0.000 0.272 94 E C -0.552 176.072 176.600 0.040 0.000 0.951 94 E CA -0.814 55.600 56.400 0.024 0.000 0.813 94 E CB 2.703 32.402 29.700 -0.002 0.000 1.151 94 E HN 0.103 nan 8.360 nan 0.000 0.398 95 V N -0.454 119.506 119.914 0.076 0.000 3.040 95 V HA 0.620 4.721 4.120 -0.032 0.000 0.312 95 V C -0.878 175.297 176.094 0.136 0.000 1.115 95 V CA -1.057 61.294 62.300 0.084 0.000 0.998 95 V CB 1.450 33.314 31.823 0.067 0.000 1.042 95 V HN 0.540 nan 8.190 nan 0.000 0.433 96 L N 2.404 123.703 121.223 0.127 0.000 2.331 96 L HA 0.642 4.962 4.340 -0.032 0.000 0.275 96 L C -0.790 176.195 176.870 0.193 0.000 1.022 96 L CA -0.694 54.261 54.840 0.193 0.000 0.812 96 L CB 1.799 43.948 42.059 0.150 0.000 1.257 96 L HN 0.523 nan 8.230 nan 0.000 0.435 97 L N 3.135 124.477 121.223 0.199 0.000 2.324 97 L HA 0.473 4.793 4.340 -0.032 0.000 0.274 97 L C -0.338 176.727 176.870 0.326 0.000 1.012 97 L CA -0.296 54.604 54.840 0.100 0.000 0.859 97 L CB 1.309 43.178 42.059 -0.318 0.000 1.224 97 L HN 0.525 nan 8.230 nan 0.000 0.429 98 K N 2.251 122.838 120.400 0.311 0.000 2.274 98 K HA 0.340 4.641 4.320 -0.032 0.000 0.262 98 K C -0.085 176.498 176.600 -0.029 0.000 0.961 98 K CA -0.390 55.932 56.287 0.059 0.000 0.833 98 K CB 1.849 34.276 32.500 -0.121 0.000 1.102 98 K HN 0.442 nan 8.250 nan 0.000 0.436 99 S N 2.592 118.149 115.700 -0.237 0.000 2.515 99 S HA -0.042 4.408 4.470 -0.032 0.000 0.285 99 S C 1.358 175.770 174.600 -0.314 0.000 1.265 99 S CA 0.228 58.135 58.200 -0.489 0.000 1.079 99 S CB 0.508 63.496 63.200 -0.354 0.000 0.877 99 S HN 0.761 nan 8.310 nan 0.000 0.493 100 T N 2.242 116.613 114.554 -0.305 0.000 2.904 100 T HA -0.068 4.262 4.350 -0.032 0.000 0.267 100 T C 1.458 176.053 174.700 -0.174 0.000 1.059 100 T CA 1.232 63.216 62.100 -0.193 0.000 1.137 100 T CB -0.366 68.410 68.868 -0.154 0.000 0.879 100 T HN 0.677 nan 8.240 nan 0.000 0.467 101 E N 1.687 121.767 120.200 -0.200 0.000 2.112 101 E HA -0.051 4.280 4.350 -0.032 0.000 0.190 101 E C 2.146 178.695 176.600 -0.085 0.000 0.979 101 E CA 1.585 57.882 56.400 -0.172 0.000 0.814 101 E CB -0.187 29.329 29.700 -0.307 0.000 0.762 101 E HN 0.770 nan 8.360 nan 0.000 0.460 102 T N -3.391 111.122 114.554 -0.068 0.000 3.010 102 T HA 0.452 4.783 4.350 -0.032 0.000 0.257 102 T C 0.948 175.594 174.700 -0.090 0.000 1.020 102 T CA 0.177 62.253 62.100 -0.040 0.000 0.938 102 T CB 0.257 69.124 68.868 -0.003 0.000 1.049 102 T HN 0.332 nan 8.240 nan 0.000 0.522 108 Y N 0.667 121.024 120.300 0.095 0.000 2.310 108 Y HA 0.424 4.961 4.550 -0.022 0.000 0.326 108 Y C 0.145 176.145 175.900 0.167 0.000 1.151 108 Y CA -0.857 57.325 58.100 0.136 0.000 1.195 108 Y CB 0.778 39.314 38.460 0.126 0.000 1.210 108 Y HN 0.478 nan 8.280 nan 0.000 0.483 109 L N 4.407 125.837 121.223 0.344 0.000 2.453 109 L HA 0.272 4.592 4.340 -0.032 0.000 0.272 109 L C -0.128 176.982 176.870 0.399 0.000 1.182 109 L CA 0.151 55.160 54.840 0.283 0.000 0.858 109 L CB 0.260 42.368 42.059 0.083 0.000 1.120 109 L HN 0.737 nan 8.230 nan 0.000 0.474 110 R N 5.175 125.863 120.500 0.314 0.000 2.574 110 R HA 0.598 4.918 4.340 -0.032 0.000 0.288 110 R C -1.598 174.818 176.300 0.194 0.000 1.004 110 R CA -0.608 55.645 56.100 0.255 0.000 0.895 110 R CB 1.088 31.494 30.300 0.176 0.000 1.191 110 R HN 0.690 nan 8.270 nan 0.000 0.444 111 I N 4.277 124.921 120.570 0.123 0.000 2.330 111 I HA 0.274 4.425 4.170 -0.032 0.000 0.289 111 I C -0.203 175.896 176.117 -0.030 0.000 1.001 111 I CA -1.038 60.297 61.300 0.058 0.000 1.193 111 I CB 1.551 39.572 38.000 0.034 0.000 1.345 111 I HN 0.560 nan 8.210 nan 0.000 0.461 112 N N 7.731 126.388 118.700 -0.071 0.000 2.483 112 N HA 0.211 4.932 4.740 -0.032 0.000 0.269 112 N C -1.790 173.634 175.510 -0.143 0.000 1.209 112 N CA -1.419 51.513 53.050 -0.196 0.000 0.969 112 N CB 0.862 39.258 38.487 -0.152 0.000 1.173 112 N HN 0.275 nan 8.380 nan 0.000 0.475 113 P HA -0.107 nan 4.420 nan 0.000 0.222 113 P C 0.418 177.690 177.300 -0.046 0.000 1.147 113 P CA 1.136 64.190 63.100 -0.076 0.000 0.790 113 P CB 0.112 31.776 31.700 -0.059 0.000 0.780 114 D N -1.784 118.585 120.400 -0.052 0.000 2.349 114 D HA 0.063 4.683 4.640 -0.032 0.000 0.224 114 D C 1.444 177.737 176.300 -0.012 0.000 1.029 114 D CA 0.676 54.661 54.000 -0.026 0.000 0.879 114 D CB -0.961 39.824 40.800 -0.025 0.000 0.906 114 D HN 0.224 nan 8.370 nan 0.000 0.528 115 G N -0.027 108.767 108.800 -0.011 0.000 2.175 115 G HA2 -0.267 3.674 3.960 -0.032 0.000 0.244 115 G HA3 -0.267 3.674 3.960 -0.032 0.000 0.244 115 G C 0.503 175.415 174.900 0.021 0.000 0.982 115 G CA 0.397 45.504 45.100 0.012 0.000 0.641 115 G HN 0.775 nan 8.290 nan 0.000 0.527 116 T N -1.318 113.241 114.554 0.008 0.000 2.899 116 T HA 0.631 4.962 4.350 -0.032 0.000 0.295 116 T C 0.039 174.759 174.700 0.035 0.000 1.033 116 T CA -0.108 62.003 62.100 0.019 0.000 1.084 116 T CB 2.647 71.519 68.868 0.007 0.000 0.979 116 T HN 0.874 nan 8.240 nan 0.000 0.532 117 V N 3.476 123.424 119.914 0.055 0.000 2.540 117 V HA 0.644 4.744 4.120 -0.032 0.000 0.302 117 V C -0.695 175.447 176.094 0.080 0.000 1.035 117 V CA -0.692 61.659 62.300 0.085 0.000 0.873 117 V CB 1.549 33.439 31.823 0.112 0.000 0.992 117 V HN 1.238 nan 8.190 nan 0.000 0.428 118 D N 2.817 123.272 120.400 0.092 0.000 2.825 118 D HA 0.671 5.291 4.640 -0.032 0.000 0.327 118 D C -0.089 176.278 176.300 0.112 0.000 1.277 118 D CA -0.224 53.827 54.000 0.084 0.000 0.950 118 D CB 1.523 42.356 40.800 0.054 0.000 1.438 118 D HN 0.678 nan 8.370 nan 0.000 0.526 124 D N 2.182 122.700 120.400 0.197 0.000 2.359 124 D HA 0.057 4.678 4.640 -0.032 0.000 0.250 124 D C 0.987 177.329 176.300 0.070 0.000 1.264 124 D CA 0.115 54.188 54.000 0.123 0.000 0.911 124 D CB 0.817 41.665 40.800 0.081 0.000 1.056 124 D HN 0.053 nan 8.370 nan 0.000 0.499 125 R N 1.982 122.499 120.500 0.028 0.000 2.285 125 R HA -0.087 4.234 4.340 -0.032 0.000 0.213 125 R C 1.438 177.644 176.300 -0.158 0.000 1.068 125 R CA 1.195 57.176 56.100 -0.197 0.000 1.004 125 R CB 0.148 30.370 30.300 -0.130 0.000 0.873 125 R HN 0.389 nan 8.270 nan 0.000 0.467 126 S N -0.832 114.827 115.700 -0.068 0.000 2.593 126 S HA -0.010 4.441 4.470 -0.032 0.000 0.217 126 S C 0.355 174.919 174.600 -0.061 0.000 0.966 126 S CA -0.408 57.755 58.200 -0.062 0.000 0.914 126 S CB 0.072 63.253 63.200 -0.032 0.000 0.776 126 S HN 0.196 nan 8.310 nan 0.000 0.523 127 D N 2.919 123.292 120.400 -0.046 0.000 2.425 127 D HA 0.032 4.653 4.640 -0.032 0.000 0.247 127 D C 1.238 177.482 176.300 -0.092 0.000 1.147 127 D CA 0.667 54.657 54.000 -0.016 0.000 0.879 127 D CB 1.603 42.439 40.800 0.060 0.000 1.179 127 D HN 0.400 nan 8.370 nan 0.000 0.456 128 T N 1.029 115.464 114.554 -0.198 0.000 3.085 128 T HA -0.099 4.232 4.350 -0.032 0.000 0.263 128 T C 1.147 175.620 174.700 -0.380 0.000 1.127 128 T CA 0.879 62.784 62.100 -0.324 0.000 1.103 128 T CB -0.301 68.313 68.868 -0.423 0.000 0.921 128 T HN 0.481 nan 8.240 nan 0.000 0.510 129 H N 0.862 119.883 119.070 -0.082 0.000 2.526 129 H HA 0.411 4.955 4.556 -0.021 0.000 0.274 129 H C 1.698 176.956 175.328 -0.117 0.000 0.999 129 H CA 0.212 56.193 56.048 -0.111 0.000 1.157 129 H CB -0.287 29.435 29.762 -0.067 0.000 1.407 129 H HN 0.589 nan 8.280 nan 0.000 0.568 130 I N -2.160 118.411 120.570 0.002 0.000 3.883 130 I HA 0.186 4.336 4.170 -0.032 0.000 0.326 130 I C -0.211 175.951 176.117 0.076 0.000 1.283 130 I CA -0.232 61.127 61.300 0.098 0.000 1.161 130 I CB 0.312 38.362 38.000 0.084 0.000 1.012 130 I HN -0.096 nan 8.210 nan 0.000 0.421 131 Q N 1.543 121.269 119.800 -0.124 0.000 2.267 131 Q HA 0.566 4.886 4.340 -0.032 0.000 0.255 131 Q C -1.392 174.448 176.000 -0.266 0.000 0.923 131 Q CA 0.296 56.042 55.803 -0.095 0.000 0.925 131 Q CB 1.378 30.041 28.738 -0.124 0.000 1.195 131 Q HN 0.314 nan 8.270 nan 0.000 0.417 132 F N 0.658 120.584 119.950 -0.040 0.000 2.563 132 F HA 0.414 4.926 4.527 -0.025 0.000 0.316 132 F C -0.043 175.734 175.800 -0.039 0.000 1.076 132 F CA -0.866 57.107 58.000 -0.046 0.000 0.921 132 F CB 1.972 40.940 39.000 -0.054 0.000 1.209 132 F HN 0.292 nan 8.300 nan 0.000 0.462 133 Q N 2.745 122.627 119.800 0.136 0.000 2.322 133 Q HA 0.556 4.877 4.340 -0.032 0.000 0.265 133 Q C -1.030 175.042 176.000 0.120 0.000 0.985 133 Q CA -0.517 55.341 55.803 0.093 0.000 0.849 133 Q CB 2.400 31.161 28.738 0.038 0.000 1.274 133 Q HN 0.496 nan 8.270 nan 0.000 0.449 134 I N 2.316 122.938 120.570 0.088 0.000 2.342 134 I HA 0.273 4.424 4.170 -0.032 0.000 0.291 134 I C -0.089 176.073 176.117 0.074 0.000 1.010 134 I CA -0.234 61.109 61.300 0.072 0.000 1.308 134 I CB 1.060 39.078 38.000 0.031 0.000 1.400 134 I HN 0.550 nan 8.210 nan 0.000 0.488 135 S N 6.079 121.836 115.700 0.094 0.000 2.547 135 S HA 0.600 5.051 4.470 -0.032 0.000 0.281 135 S C -2.846 171.798 174.600 0.072 0.000 1.118 135 S CA -1.778 56.472 58.200 0.083 0.000 0.947 135 S CB 1.950 65.211 63.200 0.102 0.000 1.053 135 S HN 0.188 nan 8.310 nan 0.000 0.482 136 P HA 0.118 nan 4.420 nan 0.000 0.265 136 P C 0.215 177.534 177.300 0.032 0.000 1.187 136 P CA 0.088 63.211 63.100 0.038 0.000 0.766 136 P CB 0.406 32.123 31.700 0.028 0.000 0.820 137 E N 0.000 120.212 120.200 0.020 0.000 2.725 137 E HA 0.000 4.331 4.350 -0.032 0.000 0.291 137 E CA 0.000 56.399 56.400 -0.002 0.000 0.976 137 E CB 0.000 29.689 29.700 -0.018 0.000 0.812 137 E HN 0.000 nan 8.360 nan 0.000 0.440