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 1vs6_1_X DATA FIRST_RESID 1 DATA SEQUENCE MKAKELREKS VEELNTELLN LLREQFNLRM QAASGQLQQS HLLKQVRRDV DATA SEQUENCE ARVKTLLNEK AGA 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 0.000 176.301 176.300 0.002 0.000 1.140 1 M CA 0.000 55.301 55.300 0.001 0.000 0.988 1 M CB 0.000 32.601 32.600 0.002 0.000 1.302 2 K N 0.867 121.269 120.400 0.002 0.000 2.208 2 K HA 0.977 5.297 4.320 0.000 0.000 0.240 2 K C 0.065 176.666 176.600 0.003 0.000 1.088 2 K CA -0.360 55.928 56.287 0.003 0.000 0.902 2 K CB -0.192 32.311 32.500 0.004 0.000 1.355 2 K HN 0.602 nan 8.250 nan 0.000 0.526 3 A N -0.056 122.766 122.820 0.003 0.000 6.507 3 A HA -0.210 4.110 4.320 0.000 0.000 0.242 3 A C -0.367 177.218 177.584 0.002 0.000 2.201 3 A CA 0.718 52.757 52.037 0.003 0.000 0.699 3 A CB -1.445 17.557 19.000 0.004 0.000 0.971 3 A HN 0.815 nan 8.150 nan 0.000 0.369 4 K N 0.027 120.428 120.400 0.002 0.000 2.320 4 K HA 0.077 4.397 4.320 0.000 0.000 0.269 4 K C 0.462 177.062 176.600 0.001 0.000 1.182 4 K CA 1.551 57.838 56.287 0.001 0.000 1.190 4 K CB -0.022 32.479 32.500 0.001 0.000 0.850 4 K HN 0.659 nan 8.250 nan 0.000 0.467 5 E N 3.409 123.609 120.200 0.000 0.000 3.419 5 E HA 0.198 4.548 4.350 0.000 0.000 0.273 5 E C -0.231 176.369 176.600 -0.000 0.000 0.962 5 E CA -0.132 56.268 56.400 -0.000 0.000 1.015 5 E CB 0.091 29.791 29.700 -0.000 0.000 2.979 5 E HN 0.569 nan 8.360 nan 0.000 0.568 6 L N 3.089 124.312 121.223 -0.001 0.000 2.511 6 L HA 0.153 4.493 4.340 0.000 0.000 0.239 6 L C 0.237 177.106 176.870 -0.001 0.000 1.400 6 L CA -0.039 54.800 54.840 -0.001 0.000 1.226 6 L CB -0.089 41.969 42.059 -0.002 0.000 1.475 6 L HN 0.117 nan 8.230 nan 0.000 0.428 7 R N 1.327 121.827 120.500 -0.001 0.000 2.514 7 R HA -0.079 4.261 4.340 0.000 0.000 0.216 7 R C 0.735 177.034 176.300 -0.001 0.000 1.295 7 R CA 0.194 56.294 56.100 -0.001 0.000 1.246 7 R CB -0.631 29.668 30.300 -0.001 0.000 1.057 7 R HN 0.619 nan 8.270 nan 0.000 0.490 8 E N -2.073 118.126 120.200 -0.001 0.000 2.712 8 E HA 0.050 4.400 4.350 0.000 0.000 0.221 8 E C 0.115 176.714 176.600 -0.002 0.000 0.943 8 E CA -0.359 56.040 56.400 -0.001 0.000 1.259 8 E CB -0.174 29.525 29.700 -0.001 0.000 1.167 8 E HN -0.222 nan 8.360 nan 0.000 0.569 9 K N 1.708 122.107 120.400 -0.002 0.000 2.024 9 K HA 0.144 4.464 4.320 0.000 0.000 0.210 9 K C 0.371 176.970 176.600 -0.003 0.000 1.181 9 K CA 0.287 56.573 56.287 -0.002 0.000 1.234 9 K CB -0.955 31.544 32.500 -0.003 0.000 1.179 9 K HN 0.154 nan 8.250 nan 0.000 0.230 10 S N 0.174 115.872 115.700 -0.002 0.000 2.402 10 S HA -0.145 4.325 4.470 0.000 0.000 0.233 10 S C 1.110 175.708 174.600 -0.003 0.000 1.030 10 S CA 1.123 59.322 58.200 -0.003 0.000 1.003 10 S CB -0.061 63.138 63.200 -0.002 0.000 0.813 10 S HN 0.458 nan 8.310 nan 0.000 0.477 11 V N 4.289 124.202 119.914 -0.003 0.000 3.111 11 V HA 0.071 4.191 4.120 0.000 0.000 0.381 11 V C -0.088 176.004 176.094 -0.004 0.000 1.387 11 V CA -0.550 61.748 62.300 -0.003 0.000 1.550 11 V CB -1.656 30.165 31.823 -0.003 0.000 1.305 11 V HN 0.400 nan 8.190 nan 0.000 0.494 12 E N 1.307 121.505 120.200 -0.004 0.000 2.485 12 E HA -0.004 4.346 4.350 0.000 0.000 0.266 12 E C 0.301 176.897 176.600 -0.006 0.000 1.090 12 E CA 0.448 56.845 56.400 -0.005 0.000 0.987 12 E CB 0.216 29.913 29.700 -0.005 0.000 0.974 12 E HN 0.429 nan 8.360 nan 0.000 0.455 13 E N 0.687 120.883 120.200 -0.006 0.000 2.798 13 E HA 0.051 4.401 4.350 0.000 0.000 0.170 13 E C 0.835 177.429 176.600 -0.009 0.000 0.912 13 E CA 0.070 56.465 56.400 -0.008 0.000 1.349 13 E CB -0.011 29.685 29.700 -0.007 0.000 1.023 13 E HN 0.446 nan 8.360 nan 0.000 0.475 14 L N -0.154 121.064 121.223 -0.009 0.000 2.450 14 L HA -0.030 4.310 4.340 0.000 0.000 0.225 14 L C 0.633 177.496 176.870 -0.013 0.000 1.145 14 L CA 0.745 55.579 54.840 -0.010 0.000 0.801 14 L CB -1.684 40.370 42.059 -0.008 0.000 0.924 14 L HN -0.086 nan 8.230 nan 0.000 0.447 15 N N 0.451 119.143 118.700 -0.014 0.000 2.344 15 N HA -0.128 4.612 4.740 0.000 0.000 0.236 15 N C 1.087 176.584 175.510 -0.022 0.000 1.279 15 N CA 0.987 54.027 53.050 -0.017 0.000 0.882 15 N CB -0.029 38.449 38.487 -0.016 0.000 1.110 15 N HN 0.250 nan 8.380 nan 0.000 0.436 16 T N -1.030 113.507 114.554 -0.028 0.000 3.757 16 T HA -0.241 4.109 4.350 0.000 0.000 0.349 16 T C 0.918 175.596 174.700 -0.036 0.000 0.760 16 T CA 1.612 63.689 62.100 -0.038 0.000 1.833 16 T CB -0.803 68.041 68.868 -0.040 0.000 1.881 16 T HN 0.598 nan 8.240 nan 0.000 0.753 17 E N -0.383 119.800 120.200 -0.028 0.000 2.274 17 E HA 0.109 4.459 4.350 0.000 0.000 0.194 17 E C 1.892 178.476 176.600 -0.027 0.000 0.996 17 E CA 1.227 57.613 56.400 -0.023 0.000 0.840 17 E CB -0.096 29.594 29.700 -0.016 0.000 0.772 17 E HN 0.874 nan 8.360 nan 0.000 0.491 18 L N -1.596 119.606 121.223 -0.035 0.000 1.984 18 L HA -0.008 4.332 4.340 0.000 0.000 0.207 18 L C 1.933 178.765 176.870 -0.063 0.000 1.111 18 L CA 0.402 55.218 54.840 -0.039 0.000 0.770 18 L CB -1.168 40.867 42.059 -0.039 0.000 0.900 18 L HN -0.062 nan 8.230 nan 0.000 0.441 19 L N 0.706 121.871 121.223 -0.098 0.000 2.021 19 L HA -0.250 4.090 4.340 0.000 0.000 0.215 19 L C 2.410 179.194 176.870 -0.144 0.000 1.074 19 L CA 1.818 56.556 54.840 -0.171 0.000 0.760 19 L CB -1.311 40.619 42.059 -0.215 0.000 0.889 19 L HN 0.428 nan 8.230 nan 0.000 0.433 20 N N -0.986 117.658 118.700 -0.094 0.000 2.513 20 N HA -0.163 4.577 4.740 0.000 0.000 0.187 20 N C 1.166 176.652 175.510 -0.041 0.000 1.056 20 N CA 0.750 53.762 53.050 -0.063 0.000 0.907 20 N CB 0.044 38.505 38.487 -0.043 0.000 0.954 20 N HN 0.192 nan 8.380 nan 0.000 0.445 21 L N -0.566 120.634 121.223 -0.039 0.000 3.135 21 L HA 0.339 4.679 4.340 0.000 0.000 0.279 21 L C 0.836 177.705 176.870 -0.001 0.000 1.200 21 L CA 0.093 54.926 54.840 -0.012 0.000 1.016 21 L CB 0.069 42.123 42.059 -0.007 0.000 1.391 21 L HN 0.073 nan 8.230 nan 0.000 0.588 22 L N -0.436 120.771 121.223 -0.028 0.000 2.642 22 L HA -0.157 4.183 4.340 0.000 0.000 0.236 22 L C 2.299 179.235 176.870 0.110 0.000 1.169 22 L CA 0.381 55.226 54.840 0.008 0.000 0.851 22 L CB -0.131 41.859 42.059 -0.114 0.000 0.968 22 L HN 0.362 nan 8.230 nan 0.000 0.453 23 R N 0.755 121.308 120.500 0.088 0.000 2.189 23 R HA -0.271 4.069 4.340 0.000 0.000 0.252 23 R C 2.037 178.408 176.300 0.118 0.000 1.134 23 R CA 2.325 58.495 56.100 0.117 0.000 0.954 23 R CB -0.267 30.075 30.300 0.069 0.000 0.890 23 R HN 0.573 nan 8.270 nan 0.000 0.443 24 E N 0.359 120.612 120.200 0.088 0.000 1.969 24 E HA -0.313 4.037 4.350 0.000 0.000 0.204 24 E C 1.726 178.379 176.600 0.088 0.000 0.982 24 E CA 1.247 57.693 56.400 0.076 0.000 0.871 24 E CB -1.212 28.525 29.700 0.061 0.000 0.815 24 E HN 0.572 nan 8.360 nan 0.000 0.527 25 Q N 0.274 120.126 119.800 0.088 0.000 1.991 25 Q HA -0.266 4.074 4.340 0.000 0.000 0.213 25 Q C 2.239 178.316 176.000 0.128 0.000 1.022 25 Q CA 2.264 58.122 55.803 0.090 0.000 0.877 25 Q CB -0.425 28.369 28.738 0.093 0.000 0.970 25 Q HN 0.292 nan 8.270 nan 0.000 0.414 26 F N 0.673 120.624 119.950 0.002 0.000 2.024 26 F HA -0.302 4.225 4.527 -0.000 0.000 0.296 26 F C 1.831 177.633 175.800 0.003 0.000 1.137 26 F CA 2.549 60.550 58.000 0.002 0.000 1.200 26 F CB -0.573 38.428 39.000 0.002 0.000 0.954 26 F HN 0.244 nan 8.300 nan 0.000 0.497 27 N N -0.959 117.800 118.700 0.097 0.000 2.333 27 N HA 0.130 4.870 4.740 0.000 0.000 0.234 27 N C 1.719 177.232 175.510 0.005 0.000 1.035 27 N CA 0.719 53.761 53.050 -0.014 0.000 1.171 27 N CB -0.647 37.874 38.487 0.058 0.000 1.503 27 N HN 0.115 nan 8.380 nan 0.000 0.624 28 L N 0.966 122.212 121.223 0.038 0.000 2.184 28 L HA -0.386 3.954 4.340 0.000 0.000 0.236 28 L C 2.320 179.205 176.870 0.024 0.000 1.120 28 L CA 1.737 56.596 54.840 0.032 0.000 0.844 28 L CB -0.628 41.459 42.059 0.047 0.000 0.932 28 L HN 0.349 nan 8.230 nan 0.000 0.450 29 R N 0.414 120.932 120.500 0.030 0.000 2.316 29 R HA -0.210 4.130 4.340 0.000 0.000 0.232 29 R C 2.352 178.653 176.300 0.002 0.000 1.137 29 R CA 1.441 57.554 56.100 0.021 0.000 1.012 29 R CB -0.223 30.091 30.300 0.024 0.000 0.859 29 R HN 0.558 nan 8.270 nan 0.000 0.474 30 M N -0.848 118.745 119.600 -0.013 0.000 2.226 30 M HA -0.201 4.279 4.480 0.000 0.000 0.257 30 M C 0.126 176.417 176.300 -0.015 0.000 1.070 30 M CA 1.733 57.016 55.300 -0.028 0.000 1.087 30 M CB -0.247 32.327 32.600 -0.043 0.000 1.278 30 M HN -0.079 nan 8.290 nan 0.000 0.426 31 Q N -1.132 118.664 119.800 -0.007 0.000 2.371 31 Q HA 0.566 4.906 4.340 0.000 0.000 0.244 31 Q C -0.265 175.740 176.000 0.008 0.000 0.882 31 Q CA 0.618 56.420 55.803 -0.000 0.000 0.866 31 Q CB 1.819 30.554 28.738 -0.005 0.000 1.399 31 Q HN 0.569 nan 8.270 nan 0.000 0.432 32 A N 2.465 125.295 122.820 0.017 0.000 1.282 32 A HA -0.383 3.937 4.320 0.000 0.000 0.226 32 A C 1.788 179.388 177.584 0.026 0.000 0.465 32 A CA 2.630 54.681 52.037 0.023 0.000 1.095 32 A CB -2.213 16.796 19.000 0.014 0.000 1.470 32 A HN 1.578 nan 8.150 nan 0.000 0.723 33 A N -0.778 122.053 122.820 0.018 0.000 2.171 33 A HA -0.012 4.308 4.320 0.000 0.000 0.223 33 A C 1.838 179.440 177.584 0.029 0.000 1.166 33 A CA 2.550 54.599 52.037 0.020 0.000 0.668 33 A CB -0.916 18.093 19.000 0.014 0.000 0.807 33 A HN 1.999 nan 8.150 nan 0.000 0.475 34 S N -0.020 115.704 115.700 0.040 0.000 3.544 34 S HA 0.421 4.891 4.470 0.000 0.000 0.227 34 S C 0.806 175.447 174.600 0.068 0.000 1.387 34 S CA 0.810 59.042 58.200 0.054 0.000 1.182 34 S CB -1.870 61.366 63.200 0.060 0.000 1.243 34 S HN 1.965 nan 8.310 nan 0.000 0.467 35 G N 1.881 110.706 108.800 0.043 0.000 2.819 35 G HA2 -0.141 3.819 3.960 0.000 0.000 0.682 35 G HA3 -0.141 3.819 3.960 0.000 0.000 0.682 35 G C -0.216 174.697 174.900 0.021 0.000 1.481 35 G CA 0.200 45.316 45.100 0.026 0.000 0.904 35 G HN 0.918 nan 8.290 nan 0.000 0.563 36 Q N -1.327 118.461 119.800 -0.019 0.000 1.457 36 Q HA 0.317 4.657 4.340 0.000 0.000 0.152 36 Q C 1.112 177.078 176.000 -0.058 0.000 0.657 36 Q CA 0.731 56.518 55.803 -0.027 0.000 0.669 36 Q CB -0.023 28.718 28.738 0.005 0.000 1.155 36 Q HN 0.863 nan 8.270 nan 0.000 0.353 37 L N -0.270 120.919 121.223 -0.057 0.000 2.681 37 L HA 0.213 4.553 4.340 0.000 0.000 0.163 37 L C 2.006 178.843 176.870 -0.055 0.000 1.188 37 L CA 0.408 55.216 54.840 -0.054 0.000 0.944 37 L CB -0.411 41.629 42.059 -0.030 0.000 1.835 37 L HN 0.123 nan 8.230 nan 0.000 0.510 38 Q N 1.293 121.070 119.800 -0.038 0.000 2.083 38 Q HA -0.122 4.218 4.340 0.000 0.000 0.198 38 Q C 0.194 176.172 176.000 -0.037 0.000 0.969 38 Q CA 1.491 57.274 55.803 -0.032 0.000 0.838 38 Q CB 0.016 28.743 28.738 -0.020 0.000 0.900 38 Q HN 0.558 nan 8.270 nan 0.000 0.436 39 Q N 0.410 120.186 119.800 -0.039 0.000 3.825 39 Q HA 0.303 4.643 4.340 0.000 0.000 0.218 39 Q C -0.622 175.356 176.000 -0.036 0.000 0.882 39 Q CA -0.025 55.757 55.803 -0.036 0.000 0.766 39 Q CB 1.661 30.390 28.738 -0.015 0.000 1.497 39 Q HN 0.225 nan 8.270 nan 0.000 0.428 40 S N 0.172 115.819 115.700 -0.088 0.000 2.269 40 S HA 0.057 4.527 4.470 0.000 0.000 0.167 40 S C 0.203 174.819 174.600 0.027 0.000 1.319 40 S CA 0.094 58.248 58.200 -0.077 0.000 2.086 40 S CB -0.032 63.009 63.200 -0.265 0.000 0.582 40 S HN 0.705 nan 8.310 nan 0.000 0.360 41 H N 0.705 119.779 119.070 0.007 0.000 3.195 41 H HA 0.038 4.594 4.556 0.000 0.000 0.302 41 H C 0.383 175.716 175.328 0.008 0.000 0.950 41 H CA 0.114 56.167 56.048 0.008 0.000 1.398 41 H CB 0.242 30.008 29.762 0.007 0.000 1.377 41 H HN 0.232 nan 8.280 nan 0.000 0.572 42 L N 2.749 124.049 121.223 0.129 0.000 2.664 42 L HA 0.025 4.365 4.340 0.000 0.000 0.198 42 L C 1.947 178.849 176.870 0.054 0.000 1.057 42 L CA 0.034 54.917 54.840 0.071 0.000 0.871 42 L CB -0.224 41.865 42.059 0.051 0.000 1.364 42 L HN 0.446 nan 8.230 nan 0.000 0.483 43 L N 0.753 122.004 121.223 0.046 0.000 2.064 43 L HA -0.361 3.979 4.340 0.000 0.000 0.234 43 L C 2.540 179.422 176.870 0.021 0.000 1.103 43 L CA 2.041 56.897 54.840 0.027 0.000 0.824 43 L CB -0.725 41.344 42.059 0.017 0.000 0.919 43 L HN 0.228 nan 8.230 nan 0.000 0.447 44 K N -0.494 119.918 120.400 0.020 0.000 2.365 44 K HA -0.088 4.232 4.320 0.000 0.000 0.197 44 K C 1.908 178.523 176.600 0.026 0.000 1.042 44 K CA 0.924 57.220 56.287 0.016 0.000 0.987 44 K CB 0.252 32.755 32.500 0.004 0.000 0.779 44 K HN 0.340 nan 8.250 nan 0.000 0.484 45 Q N -0.458 119.367 119.800 0.040 0.000 2.432 45 Q HA 0.040 4.380 4.340 0.000 0.000 0.205 45 Q C 1.368 177.384 176.000 0.027 0.000 0.945 45 Q CA 0.402 56.229 55.803 0.039 0.000 0.924 45 Q CB 0.776 29.547 28.738 0.055 0.000 1.016 45 Q HN 0.149 nan 8.270 nan 0.000 0.503 46 V N -1.904 118.025 119.914 0.024 0.000 3.700 46 V HA 0.037 4.157 4.120 0.000 0.000 0.187 46 V C 0.812 176.915 176.094 0.014 0.000 1.538 46 V CA 0.056 62.366 62.300 0.017 0.000 1.016 46 V CB -0.107 31.726 31.823 0.017 0.000 1.053 46 V HN 0.128 nan 8.190 nan 0.000 0.541 47 R N 1.355 121.865 120.500 0.017 0.000 2.369 47 R HA -0.009 4.331 4.340 0.000 0.000 0.200 47 R C 1.932 178.238 176.300 0.009 0.000 1.046 47 R CA 1.132 57.240 56.100 0.013 0.000 1.057 47 R CB -0.141 30.169 30.300 0.016 0.000 0.888 47 R HN 0.743 nan 8.270 nan 0.000 0.474 48 R N -0.253 120.253 120.500 0.010 0.000 2.299 48 R HA -0.028 4.312 4.340 0.000 0.000 0.197 48 R C 0.335 176.637 176.300 0.004 0.000 0.971 48 R CA 0.996 57.100 56.100 0.006 0.000 1.030 48 R CB -0.107 30.197 30.300 0.007 0.000 0.932 48 R HN 0.160 nan 8.270 nan 0.000 0.477 49 D N 1.379 121.782 120.400 0.004 0.000 2.403 49 D HA -0.110 4.530 4.640 0.000 0.000 0.227 49 D C 1.624 177.924 176.300 0.000 0.000 0.995 49 D CA 0.611 54.613 54.000 0.002 0.000 0.928 49 D CB -0.115 40.687 40.800 0.003 0.000 0.887 49 D HN 0.218 nan 8.370 nan 0.000 0.529 50 V N -1.539 118.374 119.914 -0.000 0.000 2.794 50 V HA -0.219 3.901 4.120 0.000 0.000 0.260 50 V C 2.475 178.567 176.094 -0.003 0.000 1.103 50 V CA 1.342 63.640 62.300 -0.003 0.000 1.125 50 V CB -1.353 30.468 31.823 -0.004 0.000 0.702 50 V HN 0.369 nan 8.190 nan 0.000 0.494 51 A N 0.611 123.430 122.820 -0.002 0.000 1.832 51 A HA -0.108 4.212 4.320 0.000 0.000 0.214 51 A C 2.430 180.013 177.584 -0.002 0.000 1.204 51 A CA 1.581 53.617 52.037 -0.002 0.000 0.606 51 A CB -0.584 18.416 19.000 -0.001 0.000 0.849 51 A HN 0.421 nan 8.150 nan 0.000 0.445 52 R N -0.343 120.157 120.500 -0.001 0.000 2.162 52 R HA -0.255 4.085 4.340 0.000 0.000 0.245 52 R C 2.139 178.438 176.300 -0.002 0.000 1.129 52 R CA 2.545 58.645 56.100 -0.001 0.000 0.940 52 R CB -1.182 29.118 30.300 -0.000 0.000 0.875 52 R HN 0.572 nan 8.270 nan 0.000 0.437 53 V N -0.035 119.877 119.914 -0.003 0.000 2.220 53 V HA -0.254 3.866 4.120 0.000 0.000 0.246 53 V C 2.203 178.294 176.094 -0.004 0.000 1.049 53 V CA 2.121 64.419 62.300 -0.004 0.000 1.003 53 V CB -0.832 30.988 31.823 -0.005 0.000 0.634 53 V HN 0.164 nan 8.190 nan 0.000 0.444 54 K N 1.026 121.423 120.400 -0.005 0.000 2.286 54 K HA -0.138 4.182 4.320 0.000 0.000 0.203 54 K C 1.940 178.537 176.600 -0.004 0.000 1.045 54 K CA 2.187 58.471 56.287 -0.005 0.000 0.935 54 K CB -1.071 31.426 32.500 -0.005 0.000 0.737 54 K HN 0.695 nan 8.250 nan 0.000 0.460 55 T N 0.777 115.329 114.554 -0.003 0.000 2.698 55 T HA -0.080 4.270 4.350 0.000 0.000 0.260 55 T C 1.580 176.278 174.700 -0.002 0.000 1.044 55 T CA 1.118 63.217 62.100 -0.002 0.000 1.149 55 T CB -0.350 68.517 68.868 -0.002 0.000 0.864 55 T HN 0.174 nan 8.240 nan 0.000 0.419 56 L N 1.191 122.413 121.223 -0.002 0.000 1.990 56 L HA -0.055 4.285 4.340 0.000 0.000 0.213 56 L C 2.264 179.133 176.870 -0.003 0.000 1.072 56 L CA 1.537 56.376 54.840 -0.002 0.000 0.755 56 L CB -0.849 41.209 42.059 -0.002 0.000 0.889 56 L HN 0.163 nan 8.230 nan 0.000 0.432 57 L N 0.065 121.286 121.223 -0.003 0.000 2.081 57 L HA -0.276 4.064 4.340 0.000 0.000 0.212 57 L C 2.359 179.227 176.870 -0.003 0.000 1.080 57 L CA 1.981 56.819 54.840 -0.004 0.000 0.754 57 L CB -1.076 40.980 42.059 -0.005 0.000 0.893 57 L HN 0.522 nan 8.230 nan 0.000 0.433 58 N N -0.281 118.417 118.700 -0.003 0.000 2.244 58 N HA -0.198 4.542 4.740 0.000 0.000 0.183 58 N C 1.692 177.201 175.510 -0.002 0.000 1.016 58 N CA 1.311 54.359 53.050 -0.003 0.000 0.866 58 N CB 0.125 38.611 38.487 -0.003 0.000 0.980 58 N HN 0.438 nan 8.380 nan 0.000 0.430 59 E N 0.347 120.546 120.200 -0.002 0.000 2.274 59 E HA 0.017 4.367 4.350 0.000 0.000 0.194 59 E C 0.652 177.251 176.600 -0.002 0.000 0.996 59 E CA 0.587 56.986 56.400 -0.002 0.000 0.840 59 E CB 0.089 29.788 29.700 -0.002 0.000 0.772 59 E HN 0.134 nan 8.360 nan 0.000 0.491 60 K N 0.580 120.978 120.400 -0.002 0.000 3.077 60 K HA 0.122 4.442 4.320 0.000 0.000 0.269 60 K C 0.874 177.473 176.600 -0.002 0.000 0.973 60 K CA 0.298 56.584 56.287 -0.002 0.000 1.162 60 K CB -0.031 32.467 32.500 -0.002 0.000 1.079 60 K HN 0.090 nan 8.250 nan 0.000 0.456 61 A N 0.490 123.309 122.820 -0.002 0.000 2.014 61 A HA 0.007 4.327 4.320 0.000 0.000 0.218 61 A C 1.482 179.065 177.584 -0.002 0.000 1.163 61 A CA 1.120 53.156 52.037 -0.002 0.000 0.652 61 A CB 0.040 19.039 19.000 -0.002 0.000 0.808 61 A HN 0.326 nan 8.150 nan 0.000 0.449 62 G N -0.110 108.689 108.800 -0.001 0.000 3.444 62 G HA2 0.556 4.516 3.960 0.000 0.000 0.315 62 G HA3 0.556 4.516 3.960 0.000 0.000 0.315 62 G C -0.065 174.834 174.900 -0.001 0.000 1.079 62 G CA 0.520 45.619 45.100 -0.001 0.000 1.500 62 G HN 0.634 nan 8.290 nan 0.000 0.518 63 A N 0.000 122.819 122.820 -0.002 0.000 2.254 63 A HA 0.000 4.320 4.320 0.000 0.000 0.244 63 A CA 0.000 52.036 52.037 -0.002 0.000 0.836 63 A CB 0.000 18.999 19.000 -0.002 0.000 0.831 63 A HN 0.000 nan 8.150 nan 0.000 0.486