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 2znv_1_F DATA FIRST_RESID 1 DATA SEQUENCE MQIFVKTXXX KTITLEVEPS DTIENVKAKI QDKEGIPPDQ QRLIFAGKQL DATA SEQUENCE EDGRTLSDYN IQKESTLHLV 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 0.000 1 M C 0.000 176.224 176.300 -0.127 0.000 0.000 1 M CA 0.000 55.246 55.300 -0.090 0.000 0.000 1 M CB 0.000 32.545 32.600 -0.092 0.000 0.000 2 Q N 3.467 123.164 119.800 -0.171 0.000 2.278 2 Q HA 0.741 5.085 4.340 0.007 0.000 0.257 2 Q C -0.606 175.129 176.000 -0.441 0.000 0.928 2 Q CA -0.365 55.281 55.803 -0.263 0.000 0.932 2 Q CB 2.122 30.712 28.738 -0.247 0.000 1.221 2 Q HN 0.812 nan 8.270 nan 0.000 0.434 3 I N -2.004 118.291 120.570 -0.458 0.000 3.067 3 I HA 0.681 4.855 4.170 0.007 0.000 0.312 3 I C -0.951 174.798 176.117 -0.613 0.000 1.073 3 I CA -1.291 59.681 61.300 -0.546 0.000 1.016 3 I CB 1.750 39.587 38.000 -0.271 0.000 1.227 3 I HN 0.228 nan 8.210 nan 0.000 0.456 4 F N 1.933 121.860 119.950 -0.038 0.000 2.522 4 F HA 0.729 5.257 4.527 0.001 0.000 0.324 4 F C -0.359 175.401 175.800 -0.066 0.000 1.077 4 F CA -1.146 56.827 58.000 -0.045 0.000 0.944 4 F CB 2.191 41.166 39.000 -0.042 0.000 1.175 4 F HN 0.101 nan 8.300 nan 0.000 0.468 5 V N 2.437 122.426 119.914 0.126 0.000 2.531 5 V HA 0.375 4.499 4.120 0.007 0.000 0.301 5 V C -0.527 175.558 176.094 -0.015 0.000 1.034 5 V CA -1.088 61.224 62.300 0.019 0.000 0.865 5 V CB 1.784 33.614 31.823 0.011 0.000 0.995 5 V HN 0.659 nan 8.190 nan 0.000 0.424 6 K N 2.433 122.766 120.400 -0.112 0.000 2.182 6 K HA 0.710 5.034 4.320 0.007 0.000 0.262 6 K C 0.160 176.751 176.600 -0.016 0.000 0.957 6 K CA -0.353 55.870 56.287 -0.106 0.000 0.842 6 K CB 1.773 34.119 32.500 -0.258 0.000 1.099 6 K HN 0.942 nan 8.250 nan 0.000 0.438 12 T N 5.384 119.923 114.554 -0.025 0.000 2.767 12 T HA 0.454 4.808 4.350 0.007 0.000 0.284 12 T C 0.288 174.997 174.700 0.015 0.000 0.973 12 T CA -0.747 61.338 62.100 -0.025 0.000 0.996 12 T CB 0.388 69.199 68.868 -0.095 0.000 0.927 12 T HN 0.457 nan 8.240 nan 0.000 0.456 13 I N 0.150 120.753 120.570 0.055 0.000 2.863 13 I HA 0.707 4.881 4.170 0.007 0.000 0.311 13 I C -0.451 175.767 176.117 0.168 0.000 1.026 13 I CA -0.875 60.473 61.300 0.081 0.000 1.077 13 I CB 1.574 39.602 38.000 0.047 0.000 1.262 13 I HN 0.372 nan 8.210 nan 0.000 0.461 14 T N 5.121 119.762 114.554 0.146 0.000 2.807 14 T HA 0.698 5.052 4.350 0.007 0.000 0.279 14 T C -0.164 174.550 174.700 0.022 0.000 0.993 14 T CA -0.407 61.776 62.100 0.138 0.000 0.970 14 T CB 1.622 70.599 68.868 0.180 0.000 0.950 14 T HN 0.420 nan 8.240 nan 0.000 0.441 15 L N 2.363 123.558 121.223 -0.046 0.000 2.365 15 L HA 0.537 4.881 4.340 0.007 0.000 0.273 15 L C 0.214 177.031 176.870 -0.089 0.000 1.000 15 L CA -0.935 53.872 54.840 -0.055 0.000 0.819 15 L CB 2.205 44.233 42.059 -0.051 0.000 1.284 15 L HN 0.596 nan 8.230 nan 0.000 0.418 16 E N 2.847 123.008 120.200 -0.064 0.000 2.167 16 E HA 0.485 4.839 4.350 0.007 0.000 0.284 16 E C -1.061 175.502 176.600 -0.062 0.000 1.016 16 E CA -0.543 55.816 56.400 -0.068 0.000 0.817 16 E CB 1.285 30.957 29.700 -0.047 0.000 1.080 16 E HN 0.431 nan 8.360 nan 0.000 0.397 17 V N 1.043 120.913 119.914 -0.074 0.000 3.141 17 V HA 0.606 4.730 4.120 0.007 0.000 0.312 17 V C -0.902 175.156 176.094 -0.059 0.000 1.157 17 V CA -1.008 61.253 62.300 -0.064 0.000 1.041 17 V CB 2.090 33.868 31.823 -0.076 0.000 1.071 17 V HN 0.519 nan 8.190 nan 0.000 0.441 18 E N 1.497 121.668 120.200 -0.048 0.000 2.207 18 E HA 0.464 4.818 4.350 0.007 0.000 0.270 18 E C -2.228 174.346 176.600 -0.044 0.000 0.927 18 E CA -2.261 54.113 56.400 -0.042 0.000 0.799 18 E CB 1.854 31.535 29.700 -0.032 0.000 1.172 18 E HN 0.476 nan 8.360 nan 0.000 0.404 19 P HA -0.210 nan 4.420 nan 0.000 0.217 19 P C 1.199 178.479 177.300 -0.032 0.000 1.151 19 P CA 1.775 64.850 63.100 -0.040 0.000 0.849 19 P CB 0.233 31.912 31.700 -0.035 0.000 0.787 20 S N -2.771 112.912 115.700 -0.027 0.000 2.603 20 S HA 0.005 4.479 4.470 0.007 0.000 0.220 20 S C 0.631 175.221 174.600 -0.017 0.000 0.967 20 S CA -0.144 58.042 58.200 -0.022 0.000 0.920 20 S CB -0.862 62.326 63.200 -0.020 0.000 0.773 20 S HN -0.011 nan 8.310 nan 0.000 0.529 21 D N 3.784 124.172 120.400 -0.019 0.000 2.424 21 D HA 0.188 4.832 4.640 0.007 0.000 0.244 21 D C 0.751 177.050 176.300 -0.002 0.000 1.134 21 D CA 0.553 54.545 54.000 -0.014 0.000 0.881 21 D CB 1.406 42.192 40.800 -0.023 0.000 1.191 21 D HN 0.536 nan 8.370 nan 0.000 0.445 22 T N -0.537 114.020 114.554 0.004 0.000 2.788 22 T HA 0.147 4.501 4.350 0.007 0.000 0.287 22 T C 1.819 176.534 174.700 0.026 0.000 1.007 22 T CA -0.872 61.241 62.100 0.021 0.000 1.005 22 T CB 0.770 69.649 68.868 0.018 0.000 1.012 22 T HN 0.117 nan 8.240 nan 0.000 0.530 23 I N 0.872 121.471 120.570 0.049 0.000 2.286 23 I HA -0.093 4.081 4.170 0.007 0.000 0.248 23 I C 2.363 178.490 176.117 0.018 0.000 1.115 23 I CA 1.317 62.639 61.300 0.036 0.000 1.392 23 I CB -1.725 36.310 38.000 0.059 0.000 1.065 23 I HN 0.726 nan 8.210 nan 0.000 0.418 24 E N 1.051 121.263 120.200 0.020 0.000 2.077 24 E HA -0.180 4.174 4.350 0.007 0.000 0.193 24 E C 1.914 178.517 176.600 0.005 0.000 0.989 24 E CA 1.340 57.747 56.400 0.012 0.000 0.800 24 E CB -0.507 29.201 29.700 0.013 0.000 0.746 24 E HN 0.570 nan 8.360 nan 0.000 0.452 25 N N 0.144 118.846 118.700 0.003 0.000 2.061 25 N HA -0.179 4.565 4.740 0.007 0.000 0.193 25 N C 1.728 177.233 175.510 -0.008 0.000 1.030 25 N CA 1.327 54.375 53.050 -0.003 0.000 0.856 25 N CB -0.078 38.406 38.487 -0.006 0.000 1.023 25 N HN -0.046 nan 8.380 nan 0.000 0.424 26 V N 1.584 121.492 119.914 -0.009 0.000 2.295 26 V HA -0.232 3.892 4.120 0.007 0.000 0.246 26 V C 2.044 178.132 176.094 -0.011 0.000 1.049 26 V CA 1.629 63.919 62.300 -0.017 0.000 1.024 26 V CB -0.406 31.402 31.823 -0.025 0.000 0.648 26 V HN 0.284 nan 8.190 nan 0.000 0.447 27 K N 0.256 120.653 120.400 -0.005 0.000 2.103 27 K HA -0.168 4.156 4.320 0.007 0.000 0.207 27 K C 2.295 178.895 176.600 -0.001 0.000 1.048 27 K CA 1.497 57.783 56.287 -0.002 0.000 0.930 27 K CB -0.439 32.062 32.500 0.002 0.000 0.716 27 K HN 0.490 nan 8.250 nan 0.000 0.444 28 A N 1.956 124.775 122.820 -0.002 0.000 1.902 28 A HA -0.212 4.112 4.320 0.007 0.000 0.217 28 A C 1.879 179.461 177.584 -0.004 0.000 1.181 28 A CA 1.606 53.642 52.037 -0.002 0.000 0.623 28 A CB -0.306 18.693 19.000 -0.002 0.000 0.818 28 A HN 0.212 nan 8.150 nan 0.000 0.443 29 K N -0.470 119.926 120.400 -0.007 0.000 2.097 29 K HA -0.021 4.303 4.320 0.007 0.000 0.206 29 K C 1.684 178.280 176.600 -0.005 0.000 1.049 29 K CA 1.453 57.735 56.287 -0.008 0.000 0.933 29 K CB -0.328 32.164 32.500 -0.014 0.000 0.717 29 K HN 0.554 nan 8.250 nan 0.000 0.442 30 I N 0.949 121.517 120.570 -0.004 0.000 2.439 30 I HA -0.238 3.936 4.170 0.007 0.000 0.251 30 I C 2.742 178.861 176.117 0.002 0.000 1.139 30 I CA 0.944 62.244 61.300 -0.000 0.000 1.438 30 I CB -0.177 37.823 38.000 0.001 0.000 1.085 30 I HN 0.261 nan 8.210 nan 0.000 0.427 31 Q N 1.147 120.948 119.800 0.001 0.000 2.020 31 Q HA -0.243 4.101 4.340 0.007 0.000 0.202 31 Q C 1.744 177.745 176.000 0.002 0.000 0.982 31 Q CA 1.900 57.704 55.803 0.002 0.000 0.838 31 Q CB 0.066 28.805 28.738 0.002 0.000 0.899 31 Q HN 0.396 nan 8.270 nan 0.000 0.423 32 D N 0.272 120.673 120.400 0.000 0.000 2.149 32 D HA -0.198 4.446 4.640 0.007 0.000 0.194 32 D C 1.666 177.967 176.300 0.001 0.000 1.001 32 D CA 1.442 55.442 54.000 0.000 0.000 0.849 32 D CB -0.043 40.756 40.800 -0.002 0.000 0.939 32 D HN 0.247 nan 8.370 nan 0.000 0.449 33 K N 0.041 120.442 120.400 0.002 0.000 2.128 33 K HA 0.021 4.345 4.320 0.007 0.000 0.202 33 K C 1.599 178.202 176.600 0.005 0.000 1.050 33 K CA 0.706 56.995 56.287 0.004 0.000 0.966 33 K CB 0.468 32.971 32.500 0.005 0.000 0.759 33 K HN -0.073 nan 8.250 nan 0.000 0.454 34 E N -1.335 118.868 120.200 0.005 0.000 2.526 34 E HA 0.092 4.446 4.350 0.007 0.000 0.208 34 E C 0.242 176.845 176.600 0.005 0.000 0.997 34 E CA 0.464 56.868 56.400 0.006 0.000 0.961 34 E CB 1.315 31.020 29.700 0.008 0.000 1.030 34 E HN 0.543 nan 8.360 nan 0.000 0.483 35 G N 2.170 110.973 108.800 0.004 0.000 2.162 35 G HA2 -0.287 3.677 3.960 0.007 0.000 0.260 35 G HA3 -0.287 3.677 3.960 0.007 0.000 0.260 35 G C 0.325 175.228 174.900 0.005 0.000 0.976 35 G CA 0.267 45.369 45.100 0.004 0.000 0.655 35 G HN 0.232 nan 8.290 nan 0.000 0.533 36 I N 2.038 122.611 120.570 0.005 0.000 2.416 36 I HA 0.273 4.447 4.170 0.007 0.000 0.288 36 I C -1.872 174.248 176.117 0.005 0.000 1.051 36 I CA -2.261 59.042 61.300 0.006 0.000 1.375 36 I CB 1.148 39.152 38.000 0.008 0.000 1.407 36 I HN -0.138 nan 8.210 nan 0.000 0.516 37 P HA 0.103 nan 4.420 nan 0.000 0.268 37 P C -2.072 175.231 177.300 0.006 0.000 1.204 37 P CA -1.160 61.943 63.100 0.005 0.000 0.768 37 P CB 0.182 31.885 31.700 0.005 0.000 0.842 38 P HA -0.253 nan 4.420 nan 0.000 0.216 38 P C 0.849 178.154 177.300 0.007 0.000 1.154 38 P CA 1.718 64.822 63.100 0.006 0.000 0.865 38 P CB -0.322 31.381 31.700 0.006 0.000 0.789 39 D N -0.921 119.484 120.400 0.007 0.000 2.265 39 D HA -0.204 4.440 4.640 0.007 0.000 0.208 39 D C 1.665 177.970 176.300 0.008 0.000 0.977 39 D CA 1.136 55.141 54.000 0.008 0.000 0.871 39 D CB -1.130 39.674 40.800 0.007 0.000 0.925 39 D HN 0.290 nan 8.370 nan 0.000 0.485 40 Q N -0.487 119.318 119.800 0.008 0.000 2.398 40 Q HA 0.061 4.405 4.340 0.007 0.000 0.204 40 Q C 0.238 176.244 176.000 0.010 0.000 0.932 40 Q CA 0.270 56.078 55.803 0.008 0.000 0.916 40 Q CB 0.243 28.986 28.738 0.008 0.000 1.024 40 Q HN 0.495 nan 8.270 nan 0.000 0.504 41 Q N 0.979 120.785 119.800 0.010 0.000 2.274 41 Q HA 0.367 4.711 4.340 0.007 0.000 0.256 41 Q C -0.737 175.270 176.000 0.011 0.000 0.927 41 Q CA -0.104 55.705 55.803 0.011 0.000 0.939 41 Q CB 1.214 29.958 28.738 0.009 0.000 1.201 41 Q HN -0.115 nan 8.270 nan 0.000 0.426 42 R N 2.546 123.054 120.500 0.014 0.000 2.393 42 R HA 0.441 4.785 4.340 0.007 0.000 0.315 42 R C -1.404 174.907 176.300 0.018 0.000 0.952 42 R CA -0.209 55.899 56.100 0.013 0.000 0.842 42 R CB 0.799 31.107 30.300 0.013 0.000 1.163 42 R HN 0.539 nan 8.270 nan 0.000 0.450 43 L N 5.334 126.561 121.223 0.007 0.000 2.307 43 L HA 0.570 4.914 4.340 0.007 0.000 0.284 43 L C -0.502 176.373 176.870 0.008 0.000 1.023 43 L CA -0.823 54.023 54.840 0.011 0.000 0.810 43 L CB 1.409 43.459 42.059 -0.015 0.000 1.231 43 L HN 0.434 nan 8.230 nan 0.000 0.423 44 I N 3.197 123.805 120.570 0.064 0.000 2.509 44 I HA 0.432 4.606 4.170 0.007 0.000 0.293 44 I C -0.879 175.345 176.117 0.177 0.000 1.020 44 I CA -0.493 60.851 61.300 0.072 0.000 1.088 44 I CB 1.774 39.807 38.000 0.054 0.000 1.267 44 I HN 0.390 nan 8.210 nan 0.000 0.430 45 F N 4.927 124.846 119.950 -0.052 0.000 2.573 45 F HA 0.660 5.191 4.527 0.006 0.000 0.316 45 F C 0.538 176.333 175.800 -0.007 0.000 1.148 45 F CA -0.488 57.501 58.000 -0.018 0.000 0.940 45 F CB 1.752 40.709 39.000 -0.072 0.000 1.214 45 F HN 0.750 nan 8.300 nan 0.000 0.448 46 A N 3.922 126.337 122.820 -0.676 0.000 2.687 46 A HA 0.153 4.477 4.320 0.007 0.000 0.299 46 A C 1.503 178.951 177.584 -0.227 0.000 1.497 46 A CA 1.435 53.153 52.037 -0.533 0.000 0.751 46 A CB -2.229 16.350 19.000 -0.701 0.000 1.048 46 A HN 2.751 nan 8.150 nan 0.000 0.464 47 G N -1.503 107.207 108.800 -0.150 0.000 2.225 47 G HA2 -0.261 3.703 3.960 0.007 0.000 0.267 47 G HA3 -0.261 3.703 3.960 0.007 0.000 0.267 47 G C -0.038 174.831 174.900 -0.053 0.000 1.024 47 G CA 1.564 46.610 45.100 -0.091 0.000 0.784 47 G HN 1.719 nan 8.290 nan 0.000 0.507 48 K N -0.235 120.141 120.400 -0.040 0.000 2.471 48 K HA 0.473 4.797 4.320 0.007 0.000 0.252 48 K C 0.123 176.709 176.600 -0.023 0.000 0.938 48 K CA -0.778 55.505 56.287 -0.007 0.000 0.796 48 K CB 1.132 33.653 32.500 0.035 0.000 1.161 48 K HN 0.186 nan 8.250 nan 0.000 0.425 49 Q N 4.676 124.467 119.800 -0.016 0.000 2.297 49 Q HA 0.168 4.512 4.340 0.007 0.000 0.267 49 Q C -0.804 175.153 176.000 -0.072 0.000 1.006 49 Q CA -0.296 55.490 55.803 -0.029 0.000 0.896 49 Q CB 0.605 29.341 28.738 -0.004 0.000 1.186 49 Q HN 0.551 nan 8.270 nan 0.000 0.392 50 L N 4.045 125.173 121.223 -0.157 0.000 2.349 50 L HA 0.264 4.608 4.340 0.007 0.000 0.275 50 L C 0.065 176.915 176.870 -0.034 0.000 1.115 50 L CA -0.115 54.545 54.840 -0.300 0.000 0.820 50 L CB 0.816 42.617 42.059 -0.430 0.000 1.135 50 L HN 0.638 nan 8.230 nan 0.000 0.445 51 E N 1.755 122.041 120.200 0.143 0.000 2.231 51 E HA 0.185 4.539 4.350 0.007 0.000 0.277 51 E C -1.060 175.621 176.600 0.136 0.000 0.999 51 E CA -0.986 55.498 56.400 0.140 0.000 0.827 51 E CB 1.326 31.122 29.700 0.160 0.000 1.101 51 E HN 0.419 nan 8.360 nan 0.000 0.393 52 D N 0.833 121.280 120.400 0.079 0.000 2.506 52 D HA 0.083 4.727 4.640 0.007 0.000 0.234 52 D C 1.197 177.536 176.300 0.064 0.000 1.143 52 D CA 1.616 55.653 54.000 0.062 0.000 0.871 52 D CB 0.845 41.669 40.800 0.039 0.000 1.190 52 D HN 0.776 nan 8.370 nan 0.000 0.459 53 G N 1.533 110.364 108.800 0.052 0.000 2.213 53 G HA2 -0.229 3.735 3.960 0.007 0.000 0.236 53 G HA3 -0.229 3.735 3.960 0.007 0.000 0.236 53 G C 0.362 175.280 174.900 0.029 0.000 0.991 53 G CA -0.271 44.849 45.100 0.034 0.000 0.629 53 G HN 0.462 nan 8.290 nan 0.000 0.517 54 R N 1.063 121.599 120.500 0.060 0.000 2.643 54 R HA 0.661 5.005 4.340 0.007 0.000 0.272 54 R C 0.589 176.925 176.300 0.059 0.000 0.995 54 R CA 0.273 56.389 56.100 0.026 0.000 1.032 54 R CB 0.971 31.276 30.300 0.009 0.000 1.126 54 R HN 0.479 nan 8.270 nan 0.000 0.505 55 T N -2.152 112.401 114.554 -0.002 0.000 2.927 55 T HA 0.316 4.670 4.350 0.007 0.000 0.281 55 T C 1.765 176.505 174.700 0.067 0.000 0.998 55 T CA -0.873 61.239 62.100 0.019 0.000 1.019 55 T CB 0.786 69.643 68.868 -0.019 0.000 1.061 55 T HN 0.433 nan 8.240 nan 0.000 0.518 56 L N 1.128 122.378 121.223 0.046 0.000 2.042 56 L HA -0.129 4.215 4.340 0.007 0.000 0.210 56 L C 3.190 180.065 176.870 0.008 0.000 1.076 56 L CA 1.815 56.674 54.840 0.032 0.000 0.749 56 L CB -0.914 41.114 42.059 -0.050 0.000 0.893 56 L HN 0.958 nan 8.230 nan 0.000 0.432 57 S N -0.941 114.745 115.700 -0.023 0.000 2.383 57 S HA -0.214 4.260 4.470 0.007 0.000 0.229 57 S C 1.538 176.108 174.600 -0.050 0.000 1.030 57 S CA 1.346 59.526 58.200 -0.034 0.000 1.002 57 S CB -0.501 62.678 63.200 -0.036 0.000 0.829 57 S HN 0.369 nan 8.310 nan 0.000 0.467 58 D N 0.951 121.287 120.400 -0.107 0.000 2.190 58 D HA -0.098 4.546 4.640 0.007 0.000 0.200 58 D C 1.026 177.160 176.300 -0.277 0.000 0.992 58 D CA 1.242 55.097 54.000 -0.241 0.000 0.854 58 D CB -0.390 40.160 40.800 -0.416 0.000 0.936 58 D HN 0.678 nan 8.370 nan 0.000 0.462 59 Y N 0.151 120.450 120.300 -0.001 0.000 2.468 59 Y HA 0.098 4.651 4.550 0.006 0.000 0.268 59 Y C 0.376 176.325 175.900 0.081 0.000 1.177 59 Y CA -0.423 57.706 58.100 0.049 0.000 1.265 59 Y CB 0.093 38.566 38.460 0.022 0.000 1.103 59 Y HN -0.151 nan 8.280 nan 0.000 0.522 60 N N 0.334 119.112 118.700 0.129 0.000 2.747 60 N HA -0.226 4.518 4.740 0.007 0.000 0.249 60 N C -0.513 175.016 175.510 0.032 0.000 1.107 60 N CA 0.809 53.924 53.050 0.108 0.000 0.707 60 N CB -1.800 36.794 38.487 0.177 0.000 1.054 60 N HN 0.392 nan 8.380 nan 0.000 0.555 61 I N 1.224 121.702 120.570 -0.155 0.000 2.496 61 I HA 0.002 4.176 4.170 0.007 0.000 0.285 61 I C 1.101 177.115 176.117 -0.172 0.000 1.080 61 I CA 0.249 61.316 61.300 -0.389 0.000 1.404 61 I CB 0.660 38.346 38.000 -0.524 0.000 1.403 61 I HN 0.175 nan 8.210 nan 0.000 0.539 62 Q N 5.993 125.713 119.800 -0.134 0.000 2.831 62 Q HA 0.399 4.743 4.340 0.007 0.000 0.322 62 Q C -1.180 174.769 176.000 -0.084 0.000 0.923 62 Q CA -1.341 54.419 55.803 -0.073 0.000 0.767 62 Q CB 1.087 29.816 28.738 -0.015 0.000 1.469 62 Q HN 0.499 nan 8.270 nan 0.000 0.496 63 K N 0.362 120.720 120.400 -0.070 0.000 2.550 63 K HA -0.089 4.235 4.320 0.007 0.000 0.280 63 K C -0.551 176.001 176.600 -0.080 0.000 0.987 63 K CA 1.051 57.281 56.287 -0.096 0.000 1.048 63 K CB 0.150 32.612 32.500 -0.063 0.000 0.879 63 K HN 0.807 nan 8.250 nan 0.000 0.491 64 E N -0.161 119.924 120.200 -0.193 0.000 3.496 64 E HA -0.191 4.163 4.350 0.007 0.000 0.300 64 E C -0.772 175.877 176.600 0.083 0.000 0.877 64 E CA 0.806 57.149 56.400 -0.096 0.000 1.050 64 E CB -1.252 28.542 29.700 0.155 0.000 1.532 64 E HN 0.749 nan 8.360 nan 0.000 0.447 65 S N 0.620 116.324 115.700 0.006 0.000 2.568 65 S HA 0.153 4.627 4.470 0.007 0.000 0.282 65 S C 0.256 174.953 174.600 0.163 0.000 1.338 65 S CA 0.315 58.588 58.200 0.121 0.000 1.045 65 S CB 1.075 64.235 63.200 -0.067 0.000 0.873 65 S HN 0.151 nan 8.310 nan 0.000 0.516 66 T N 4.261 118.988 114.554 0.289 0.000 2.770 66 T HA 0.448 4.802 4.350 0.007 0.000 0.283 66 T C -0.242 174.581 174.700 0.205 0.000 0.988 66 T CA -0.505 61.722 62.100 0.212 0.000 0.957 66 T CB 0.296 69.248 68.868 0.139 0.000 0.930 66 T HN 0.340 nan 8.240 nan 0.000 0.443 67 L N 3.563 124.835 121.223 0.081 0.000 2.343 67 L HA 0.504 4.848 4.340 0.007 0.000 0.275 67 L C 0.352 177.189 176.870 -0.054 0.000 1.056 67 L CA -1.037 53.859 54.840 0.093 0.000 0.804 67 L CB 0.824 42.901 42.059 0.029 0.000 1.203 67 L HN 0.533 nan 8.230 nan 0.000 0.440 68 H N 3.009 122.129 119.070 0.084 0.000 2.476 68 H HA 0.292 4.853 4.556 0.007 0.000 0.328 68 H C -0.831 174.516 175.328 0.031 0.000 1.073 68 H CA -0.763 55.315 56.048 0.050 0.000 1.229 68 H CB 2.650 32.434 29.762 0.036 0.000 1.432 68 H HN 0.244 nan 8.280 nan 0.000 0.477 69 L N 5.153 126.441 121.223 0.109 0.000 2.265 69 L HA 0.272 4.616 4.340 0.007 0.000 0.288 69 L C -0.689 176.223 176.870 0.070 0.000 1.058 69 L CA -0.144 54.736 54.840 0.067 0.000 0.809 69 L CB 0.536 42.618 42.059 0.037 0.000 1.179 69 L HN 0.295 nan 8.230 nan 0.000 0.429 70 V N 0.000 119.945 119.914 0.052 0.000 2.409 70 V HA 0.000 4.124 4.120 0.007 0.000 0.244 70 V CA 0.000 62.322 62.300 0.037 0.000 1.235 70 V CB 0.000 31.841 31.823 0.030 0.000 1.184 70 V HN 0.000 nan 8.190 nan 0.000 0.556