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 1etq_1_D DATA FIRST_RESID 10 DATA SEQUENCE VLTVSXXXXX XXXTQKPLRD SVKQALKNYF AQLNGQDVND LYELVLAEVE DATA SEQUENCE QPLLDMVMQY TYGNQTRAAL MMGINRGTLR KKLKKYGMN 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 10 V HA 0.000 nan 4.120 nan 0.000 0.244 10 V C 0.000 176.082 176.094 -0.020 0.000 1.182 10 V CA 0.000 62.289 62.300 -0.017 0.000 1.235 10 V CB 0.000 31.816 31.823 -0.012 0.000 1.184 11 L N 1.381 122.589 121.223 -0.025 0.000 3.291 11 L HA -0.000 4.353 4.340 0.021 0.000 0.659 11 L C 0.373 177.229 176.870 -0.024 0.000 1.042 11 L CA 2.085 56.908 54.840 -0.028 0.000 1.256 11 L CB -1.677 40.365 42.059 -0.029 0.000 1.596 11 L HN 1.241 nan 8.230 nan 0.000 0.819 12 T N -1.153 113.387 114.554 -0.023 0.000 2.900 12 T HA 0.912 5.275 4.350 0.021 0.000 0.295 12 T C -0.200 174.488 174.700 -0.020 0.000 1.044 12 T CA -0.385 61.704 62.100 -0.019 0.000 0.995 12 T CB 2.448 71.307 68.868 -0.015 0.000 1.072 12 T HN 0.835 nan 8.240 nan 0.000 0.473 13 V N 0.710 120.612 119.914 -0.019 0.000 2.417 13 V HA 0.801 4.933 4.120 0.021 0.000 0.291 13 V C 0.512 176.597 176.094 -0.015 0.000 1.024 13 V CA -0.779 61.510 62.300 -0.018 0.000 0.861 13 V CB 0.541 32.352 31.823 -0.021 0.000 0.985 13 V HN 1.232 nan 8.190 nan 0.000 0.436 24 Q N 3.700 123.497 119.800 -0.006 0.000 2.269 24 Q HA 0.528 4.881 4.340 0.021 0.000 0.263 24 Q C -1.388 174.608 176.000 -0.008 0.000 0.983 24 Q CA -1.037 54.761 55.803 -0.007 0.000 0.777 24 Q CB 2.003 30.736 28.738 -0.008 0.000 1.273 24 Q HN 0.813 nan 8.270 nan 0.000 0.440 25 K N 1.689 122.083 120.400 -0.009 0.000 2.207 25 K HA 0.723 5.056 4.320 0.021 0.000 0.255 25 K C -2.563 174.030 176.600 -0.011 0.000 0.941 25 K CA -1.863 54.418 56.287 -0.009 0.000 0.825 25 K CB 1.926 34.421 32.500 -0.008 0.000 1.119 25 K HN 0.260 nan 8.250 nan 0.000 0.430 26 P HA -0.082 nan 4.420 nan 0.000 0.270 26 P C 0.453 177.744 177.300 -0.015 0.000 1.223 26 P CA -0.529 62.563 63.100 -0.012 0.000 0.785 26 P CB 0.648 32.343 31.700 -0.009 0.000 0.923 27 L N 2.901 124.113 121.223 -0.018 0.000 2.127 27 L HA -0.178 4.175 4.340 0.021 0.000 0.211 27 L C 2.762 179.620 176.870 -0.020 0.000 1.089 27 L CA 1.832 56.658 54.840 -0.022 0.000 0.757 27 L CB -1.077 40.966 42.059 -0.026 0.000 0.899 27 L HN 0.377 nan 8.230 nan 0.000 0.434 28 R N -1.553 118.939 120.500 -0.013 0.000 2.152 28 R HA -0.140 4.213 4.340 0.021 0.000 0.232 28 R C 1.477 177.772 176.300 -0.008 0.000 1.117 28 R CA 1.592 57.687 56.100 -0.008 0.000 0.981 28 R CB -0.865 29.434 30.300 -0.002 0.000 0.870 28 R HN 0.285 nan 8.270 nan 0.000 0.451 29 D N 0.844 121.239 120.400 -0.009 0.000 2.123 29 D HA -0.031 4.622 4.640 0.021 0.000 0.200 29 D C 1.756 178.048 176.300 -0.014 0.000 0.976 29 D CA 1.435 55.430 54.000 -0.008 0.000 0.831 29 D CB -0.087 40.709 40.800 -0.007 0.000 0.974 29 D HN 0.187 nan 8.370 nan 0.000 0.469 30 S N -0.283 115.406 115.700 -0.020 0.000 2.447 30 S HA -0.067 4.416 4.470 0.021 0.000 0.233 30 S C 2.146 176.724 174.600 -0.035 0.000 1.006 30 S CA 0.295 58.479 58.200 -0.026 0.000 0.957 30 S CB 0.065 63.247 63.200 -0.029 0.000 0.773 30 S HN 0.087 nan 8.310 nan 0.000 0.507 31 V N 1.422 121.316 119.914 -0.034 0.000 2.346 31 V HA -0.060 4.073 4.120 0.021 0.000 0.244 31 V C 2.342 178.410 176.094 -0.045 0.000 1.037 31 V CA 1.341 63.615 62.300 -0.043 0.000 1.029 31 V CB -0.424 31.380 31.823 -0.031 0.000 0.663 31 V HN 0.343 nan 8.190 nan 0.000 0.454 32 K N -0.364 120.023 120.400 -0.023 0.000 2.032 32 K HA -0.294 4.039 4.320 0.021 0.000 0.209 32 K C 2.328 178.913 176.600 -0.025 0.000 1.048 32 K CA 2.026 58.307 56.287 -0.011 0.000 0.927 32 K CB -0.121 32.384 32.500 0.008 0.000 0.712 32 K HN 0.323 nan 8.250 nan 0.000 0.441 33 Q N 0.168 119.953 119.800 -0.024 0.000 1.975 33 Q HA -0.136 4.216 4.340 0.021 0.000 0.205 33 Q C 1.866 177.838 176.000 -0.047 0.000 0.990 33 Q CA 2.232 58.020 55.803 -0.024 0.000 0.845 33 Q CB -0.455 28.271 28.738 -0.019 0.000 0.913 33 Q HN 0.361 nan 8.270 nan 0.000 0.420 34 A N 0.086 122.871 122.820 -0.059 0.000 1.927 34 A HA -0.228 4.105 4.320 0.021 0.000 0.220 34 A C 2.141 179.649 177.584 -0.127 0.000 1.185 34 A CA 1.813 53.803 52.037 -0.078 0.000 0.639 34 A CB -0.979 17.968 19.000 -0.088 0.000 0.820 34 A HN 0.461 nan 8.150 nan 0.000 0.451 35 L N -1.122 119.993 121.223 -0.181 0.000 2.056 35 L HA -0.167 4.186 4.340 0.021 0.000 0.207 35 L C 2.648 179.229 176.870 -0.482 0.000 1.078 35 L CA 1.821 56.434 54.840 -0.379 0.000 0.749 35 L CB -0.383 41.493 42.059 -0.305 0.000 0.901 35 L HN 0.446 nan 8.230 nan 0.000 0.433 36 K N 0.548 120.839 120.400 -0.183 0.000 2.057 36 K HA -0.175 4.158 4.320 0.021 0.000 0.207 36 K C 1.767 178.356 176.600 -0.019 0.000 1.049 36 K CA 1.723 57.988 56.287 -0.037 0.000 0.931 36 K CB -0.066 32.450 32.500 0.027 0.000 0.714 36 K HN 0.416 nan 8.250 nan 0.000 0.440 37 N N -0.670 118.013 118.700 -0.028 0.000 2.166 37 N HA -0.211 4.542 4.740 0.021 0.000 0.186 37 N C 1.760 177.284 175.510 0.022 0.000 1.019 37 N CA 1.094 54.147 53.050 0.005 0.000 0.856 37 N CB -0.187 38.303 38.487 0.005 0.000 0.993 37 N HN 0.203 nan 8.380 nan 0.000 0.426 38 Y N 1.189 121.389 120.300 -0.165 0.000 2.145 38 Y HA -0.196 4.364 4.550 0.018 0.000 0.286 38 Y C 1.710 177.597 175.900 -0.022 0.000 1.145 38 Y CA 1.469 59.478 58.100 -0.153 0.000 1.148 38 Y CB -0.444 37.844 38.460 -0.287 0.000 0.981 38 Y HN -0.051 nan 8.280 nan 0.000 0.507 39 F N 0.085 120.006 119.950 -0.049 0.000 2.171 39 F HA -0.099 4.433 4.527 0.008 0.000 0.300 39 F C 2.616 178.335 175.800 -0.135 0.000 1.090 39 F CA 0.731 58.644 58.000 -0.146 0.000 1.293 39 F CB -1.627 37.364 39.000 -0.014 0.000 1.013 39 F HN 0.174 nan 8.300 nan 0.000 0.486 40 A N 0.772 123.654 122.820 0.103 0.000 1.851 40 A HA -0.280 4.053 4.320 0.021 0.000 0.216 40 A C 2.115 179.695 177.584 -0.007 0.000 1.195 40 A CA 2.039 54.103 52.037 0.045 0.000 0.622 40 A CB -1.145 17.877 19.000 0.037 0.000 0.831 40 A HN 0.472 nan 8.150 nan 0.000 0.444 41 Q N -0.631 119.147 119.800 -0.036 0.000 2.437 41 Q HA 0.018 4.371 4.340 0.021 0.000 0.210 41 Q C 1.536 177.481 176.000 -0.092 0.000 0.972 41 Q CA 1.327 57.100 55.803 -0.051 0.000 0.903 41 Q CB -0.595 28.122 28.738 -0.035 0.000 0.967 41 Q HN 0.421 nan 8.270 nan 0.000 0.486 42 L N 1.666 122.797 121.223 -0.153 0.000 1.989 42 L HA -0.162 4.191 4.340 0.021 0.000 0.211 42 L C 0.344 177.164 176.870 -0.083 0.000 1.071 42 L CA 1.882 56.618 54.840 -0.174 0.000 0.749 42 L CB -0.850 41.093 42.059 -0.194 0.000 0.890 42 L HN 0.689 nan 8.230 nan 0.000 0.431 43 N N 0.028 118.695 118.700 -0.055 0.000 2.676 43 N HA -0.194 4.559 4.740 0.021 0.000 0.290 43 N C 0.363 175.853 175.510 -0.033 0.000 1.109 43 N CA 0.247 53.276 53.050 -0.035 0.000 0.779 43 N CB -0.960 37.512 38.487 -0.025 0.000 0.947 43 N HN 0.742 nan 8.380 nan 0.000 0.566 44 G N 0.599 109.378 108.800 -0.036 0.000 2.502 44 G HA2 -0.208 3.765 3.960 0.021 0.000 0.273 44 G HA3 -0.208 3.765 3.960 0.021 0.000 0.273 44 G C -0.554 174.330 174.900 -0.026 0.000 1.021 44 G CA 0.440 45.523 45.100 -0.029 0.000 1.333 44 G HN 0.786 nan 8.290 nan 0.000 0.508 45 Q N -0.244 119.539 119.800 -0.029 0.000 2.511 45 Q HA 0.623 4.976 4.340 0.021 0.000 0.289 45 Q C -1.456 174.542 176.000 -0.004 0.000 1.021 45 Q CA -0.683 55.110 55.803 -0.017 0.000 0.785 45 Q CB 1.640 30.361 28.738 -0.029 0.000 1.472 45 Q HN 0.351 nan 8.270 nan 0.000 0.411 46 D N 0.160 120.570 120.400 0.016 0.000 2.391 46 D HA 0.552 5.205 4.640 0.021 0.000 0.245 46 D C -1.198 175.138 176.300 0.060 0.000 1.069 46 D CA -0.310 53.707 54.000 0.029 0.000 0.831 46 D CB 1.803 42.616 40.800 0.022 0.000 1.204 46 D HN 0.180 nan 8.370 nan 0.000 0.503 47 V N 2.489 122.454 119.914 0.086 0.000 2.667 47 V HA 0.496 4.629 4.120 0.021 0.000 0.308 47 V C 0.572 176.727 176.094 0.103 0.000 1.048 47 V CA -0.755 61.625 62.300 0.133 0.000 0.928 47 V CB 1.693 33.653 31.823 0.229 0.000 1.004 47 V HN 0.808 nan 8.190 nan 0.000 0.444 48 N N 0.535 119.295 118.700 0.100 0.000 2.193 48 N HA 0.106 4.859 4.740 0.021 0.000 0.236 48 N C -0.439 175.121 175.510 0.084 0.000 1.347 48 N CA 0.038 53.136 53.050 0.080 0.000 0.812 48 N CB 0.761 39.283 38.487 0.058 0.000 1.297 48 N HN 0.743 nan 8.380 nan 0.000 0.499 49 D N -0.166 120.293 120.400 0.099 0.000 2.567 49 D HA -0.015 4.638 4.640 0.021 0.000 0.268 49 D C 1.320 177.676 176.300 0.093 0.000 1.448 49 D CA -0.400 53.655 54.000 0.091 0.000 0.811 49 D CB -0.276 40.561 40.800 0.062 0.000 1.192 49 D HN 0.048 nan 8.370 nan 0.000 0.488 50 L N 0.741 122.035 121.223 0.118 0.000 2.034 50 L HA -0.238 4.115 4.340 0.021 0.000 0.217 50 L C 2.082 179.013 176.870 0.103 0.000 1.077 50 L CA 1.884 56.779 54.840 0.093 0.000 0.769 50 L CB -1.026 41.140 42.059 0.178 0.000 0.890 50 L HN 0.182 nan 8.230 nan 0.000 0.435 51 Y N 0.543 120.854 120.300 0.019 0.000 2.070 51 Y HA -0.305 4.256 4.550 0.018 0.000 0.280 51 Y C 2.683 178.584 175.900 0.002 0.000 1.148 51 Y CA 2.293 60.399 58.100 0.010 0.000 1.125 51 Y CB -0.599 37.873 38.460 0.020 0.000 0.975 51 Y HN 0.420 nan 8.280 nan 0.000 0.492 52 E N 0.160 120.315 120.200 -0.074 0.000 2.153 52 E HA -0.180 4.183 4.350 0.021 0.000 0.194 52 E C 2.101 178.624 176.600 -0.129 0.000 0.988 52 E CA 1.112 57.411 56.400 -0.167 0.000 0.811 52 E CB -0.685 28.993 29.700 -0.038 0.000 0.746 52 E HN 0.512 nan 8.360 nan 0.000 0.466 53 L N -0.597 120.576 121.223 -0.085 0.000 1.955 53 L HA -0.179 4.174 4.340 0.021 0.000 0.213 53 L C 2.285 179.073 176.870 -0.136 0.000 1.072 53 L CA 1.681 56.462 54.840 -0.099 0.000 0.755 53 L CB -0.720 41.266 42.059 -0.122 0.000 0.888 53 L HN 0.087 nan 8.230 nan 0.000 0.432 54 V N -0.532 119.291 119.914 -0.152 0.000 2.255 54 V HA -0.309 3.824 4.120 0.021 0.000 0.247 54 V C 2.489 178.485 176.094 -0.163 0.000 1.051 54 V CA 1.853 64.064 62.300 -0.150 0.000 1.018 54 V CB -0.793 30.969 31.823 -0.101 0.000 0.641 54 V HN 0.524 nan 8.190 nan 0.000 0.445 55 L N 0.865 121.942 121.223 -0.245 0.000 2.021 55 L HA -0.252 4.101 4.340 0.021 0.000 0.215 55 L C 2.459 179.247 176.870 -0.137 0.000 1.074 55 L CA 2.603 57.289 54.840 -0.256 0.000 0.760 55 L CB -0.870 40.913 42.059 -0.461 0.000 0.889 55 L HN 0.269 nan 8.230 nan 0.000 0.433 56 A N -1.413 121.354 122.820 -0.088 0.000 1.933 56 A HA -0.190 4.143 4.320 0.021 0.000 0.218 56 A C 2.128 179.618 177.584 -0.158 0.000 1.175 56 A CA 1.672 53.697 52.037 -0.021 0.000 0.628 56 A CB -0.566 18.474 19.000 0.066 0.000 0.814 56 A HN 0.578 nan 8.150 nan 0.000 0.444 57 E N -0.529 119.588 120.200 -0.138 0.000 2.478 57 E HA 0.000 4.363 4.350 0.021 0.000 0.198 57 E C 1.457 177.963 176.600 -0.156 0.000 1.046 57 E CA 0.674 56.987 56.400 -0.145 0.000 0.870 57 E CB 0.185 29.811 29.700 -0.122 0.000 0.818 57 E HN 0.468 nan 8.360 nan 0.000 0.527 58 V N 0.327 120.144 119.914 -0.162 0.000 3.013 58 V HA -0.054 4.079 4.120 0.021 0.000 0.238 58 V C 1.954 177.946 176.094 -0.171 0.000 1.161 58 V CA 0.448 62.663 62.300 -0.142 0.000 1.170 58 V CB 0.116 31.876 31.823 -0.104 0.000 0.917 58 V HN 0.087 nan 8.190 nan 0.000 0.478 59 E N 0.398 120.476 120.200 -0.204 0.000 2.077 59 E HA -0.275 4.088 4.350 0.021 0.000 0.193 59 E C 2.175 178.544 176.600 -0.385 0.000 0.989 59 E CA 1.511 57.783 56.400 -0.214 0.000 0.800 59 E CB -0.093 29.564 29.700 -0.072 0.000 0.746 59 E HN 0.650 nan 8.360 nan 0.000 0.452 60 Q N 0.294 119.689 119.800 -0.675 0.000 2.002 60 Q HA -0.140 4.213 4.340 0.021 0.000 0.204 60 Q C -0.528 175.306 176.000 -0.277 0.000 0.988 60 Q CA 1.797 57.236 55.803 -0.606 0.000 0.843 60 Q CB -1.059 27.326 28.738 -0.589 0.000 0.908 60 Q HN 0.297 nan 8.270 nan 0.000 0.420 61 P HA -0.213 nan 4.420 nan 0.000 0.216 61 P C 1.437 178.672 177.300 -0.108 0.000 1.150 61 P CA 1.225 64.244 63.100 -0.135 0.000 0.837 61 P CB -0.062 31.569 31.700 -0.117 0.000 0.786 62 L N -0.521 120.634 121.223 -0.114 0.000 1.948 62 L HA -0.161 4.192 4.340 0.021 0.000 0.212 62 L C 2.818 179.650 176.870 -0.064 0.000 1.074 62 L CA 1.639 56.429 54.840 -0.083 0.000 0.753 62 L CB -0.951 41.063 42.059 -0.075 0.000 0.888 62 L HN -0.123 nan 8.230 nan 0.000 0.432 63 L N -0.318 120.869 121.223 -0.061 0.000 2.089 63 L HA -0.334 4.019 4.340 0.021 0.000 0.213 63 L C 2.435 179.292 176.870 -0.021 0.000 1.079 63 L CA 1.754 56.581 54.840 -0.022 0.000 0.758 63 L CB -0.846 41.218 42.059 0.008 0.000 0.891 63 L HN 0.506 nan 8.230 nan 0.000 0.433 64 D N -0.107 120.266 120.400 -0.045 0.000 2.077 64 D HA -0.187 4.466 4.640 0.021 0.000 0.196 64 D C 2.279 178.563 176.300 -0.026 0.000 0.986 64 D CA 1.337 55.317 54.000 -0.034 0.000 0.829 64 D CB 0.123 40.893 40.800 -0.050 0.000 0.983 64 D HN 0.145 nan 8.370 nan 0.000 0.453 65 M N 0.617 120.196 119.600 -0.035 0.000 2.108 65 M HA -0.136 4.357 4.480 0.021 0.000 0.261 65 M C 2.453 178.754 176.300 0.002 0.000 1.066 65 M CA 0.695 55.980 55.300 -0.024 0.000 1.107 65 M CB -1.015 31.560 32.600 -0.042 0.000 1.356 65 M HN -0.015 nan 8.290 nan 0.000 0.406 66 V N -0.110 119.799 119.914 -0.007 0.000 2.307 66 V HA -0.256 3.877 4.120 0.021 0.000 0.245 66 V C 2.627 178.757 176.094 0.061 0.000 1.045 66 V CA 1.274 63.586 62.300 0.021 0.000 1.024 66 V CB -0.632 31.189 31.823 -0.004 0.000 0.651 66 V HN 0.374 nan 8.190 nan 0.000 0.449 67 M N -0.605 119.011 119.600 0.027 0.000 2.149 67 M HA -0.161 4.331 4.480 0.021 0.000 0.261 67 M C 2.271 178.566 176.300 -0.008 0.000 1.064 67 M CA 1.608 56.921 55.300 0.023 0.000 1.102 67 M CB -1.159 31.451 32.600 0.018 0.000 1.369 67 M HN 0.383 nan 8.290 nan 0.000 0.408 68 Q N -1.250 118.533 119.800 -0.029 0.000 2.046 68 Q HA -0.177 4.176 4.340 0.021 0.000 0.200 68 Q C 2.075 177.943 176.000 -0.220 0.000 0.975 68 Q CA 1.558 57.298 55.803 -0.104 0.000 0.836 68 Q CB -0.661 28.034 28.738 -0.071 0.000 0.896 68 Q HN 0.592 nan 8.270 nan 0.000 0.428 69 Y N 1.735 121.905 120.300 -0.217 0.000 2.128 69 Y HA -0.202 4.361 4.550 0.021 0.000 0.284 69 Y C 2.143 177.903 175.900 -0.233 0.000 1.154 69 Y CA 2.057 60.016 58.100 -0.234 0.000 1.149 69 Y CB -0.182 38.207 38.460 -0.119 0.000 0.976 69 Y HN 0.173 nan 8.280 nan 0.000 0.505 70 T N -2.880 111.687 114.554 0.023 0.000 3.324 70 T HA -0.022 4.341 4.350 0.021 0.000 0.250 70 T C -0.259 174.491 174.700 0.083 0.000 1.059 70 T CA -0.045 62.088 62.100 0.055 0.000 0.951 70 T CB -1.586 67.360 68.868 0.131 0.000 1.030 70 T HN 0.389 nan 8.240 nan 0.000 0.576 71 Y N 0.972 121.250 120.300 -0.036 0.000 2.981 71 Y HA -0.159 4.404 4.550 0.022 0.000 0.204 71 Y C 1.568 177.464 175.900 -0.008 0.000 1.265 71 Y CA 0.786 58.867 58.100 -0.032 0.000 0.941 71 Y CB -2.097 36.331 38.460 -0.053 0.000 1.254 71 Y HN 0.671 nan 8.280 nan 0.000 0.469 72 G N 0.336 109.188 108.800 0.087 0.000 2.205 72 G HA2 -0.440 3.533 3.960 0.021 0.000 0.269 72 G HA3 -0.440 3.533 3.960 0.021 0.000 0.269 72 G C 0.310 175.251 174.900 0.068 0.000 0.977 72 G CA 0.393 45.535 45.100 0.070 0.000 0.652 72 G HN 0.804 nan 8.290 nan 0.000 0.539 73 N N 0.407 119.157 118.700 0.084 0.000 2.402 73 N HA 0.291 5.044 4.740 0.021 0.000 0.259 73 N C 1.657 177.202 175.510 0.057 0.000 1.167 73 N CA 0.058 53.148 53.050 0.068 0.000 0.949 73 N CB 0.103 38.636 38.487 0.078 0.000 1.212 73 N HN 0.516 nan 8.380 nan 0.000 0.493 74 Q N 1.422 121.249 119.800 0.045 0.000 2.135 74 Q HA -0.164 4.189 4.340 0.021 0.000 0.204 74 Q C 1.442 177.465 176.000 0.038 0.000 0.981 74 Q CA 1.719 57.545 55.803 0.039 0.000 0.856 74 Q CB 0.074 28.830 28.738 0.031 0.000 0.902 74 Q HN 0.688 nan 8.270 nan 0.000 0.425 75 T N 0.676 115.251 114.554 0.037 0.000 2.614 75 T HA -0.148 4.215 4.350 0.021 0.000 0.263 75 T C 1.747 176.472 174.700 0.042 0.000 1.055 75 T CA 1.156 63.276 62.100 0.034 0.000 1.162 75 T CB -0.224 68.662 68.868 0.030 0.000 0.863 75 T HN 0.248 nan 8.240 nan 0.000 0.414 76 R N 0.867 121.398 120.500 0.052 0.000 2.117 76 R HA -0.080 4.273 4.340 0.021 0.000 0.243 76 R C 2.776 179.119 176.300 0.073 0.000 1.143 76 R CA 1.320 57.459 56.100 0.066 0.000 0.968 76 R CB -0.563 29.787 30.300 0.083 0.000 0.863 76 R HN 0.394 nan 8.270 nan 0.000 0.444 77 A N 1.215 124.077 122.820 0.070 0.000 1.865 77 A HA -0.164 4.169 4.320 0.021 0.000 0.217 77 A C 2.404 180.013 177.584 0.041 0.000 1.191 77 A CA 1.821 53.896 52.037 0.063 0.000 0.623 77 A CB -0.830 18.203 19.000 0.055 0.000 0.826 77 A HN 0.415 nan 8.150 nan 0.000 0.444 78 A N -0.310 122.532 122.820 0.036 0.000 1.908 78 A HA -0.110 4.223 4.320 0.021 0.000 0.218 78 A C 2.193 179.791 177.584 0.024 0.000 1.181 78 A CA 1.662 53.715 52.037 0.027 0.000 0.627 78 A CB -0.714 18.302 19.000 0.025 0.000 0.818 78 A HN 0.497 nan 8.150 nan 0.000 0.445 79 L N -1.386 119.855 121.223 0.029 0.000 2.083 79 L HA -0.181 4.171 4.340 0.021 0.000 0.209 79 L C 2.805 179.689 176.870 0.022 0.000 1.083 79 L CA 1.787 56.643 54.840 0.026 0.000 0.752 79 L CB -0.407 41.672 42.059 0.032 0.000 0.899 79 L HN 0.587 nan 8.230 nan 0.000 0.433 80 M N -1.154 118.462 119.600 0.026 0.000 2.394 80 M HA -0.153 4.340 4.480 0.021 0.000 0.264 80 M C 2.043 178.335 176.300 -0.012 0.000 1.073 80 M CA 1.489 56.795 55.300 0.009 0.000 1.111 80 M CB 0.183 32.794 32.600 0.017 0.000 1.401 80 M HN 0.242 nan 8.290 nan 0.000 0.448 81 M N -1.016 118.583 119.600 -0.002 0.000 2.501 81 M HA 0.152 4.644 4.480 0.021 0.000 0.261 81 M C 1.149 177.448 176.300 -0.002 0.000 1.129 81 M CA 0.955 56.250 55.300 -0.007 0.000 1.126 81 M CB 0.506 33.106 32.600 0.000 0.000 1.359 81 M HN 0.570 nan 8.290 nan 0.000 0.471 82 G N 2.368 111.171 108.800 0.004 0.000 2.141 82 G HA2 -0.223 3.750 3.960 0.021 0.000 0.242 82 G HA3 -0.223 3.750 3.960 0.021 0.000 0.242 82 G C 0.096 175.003 174.900 0.010 0.000 0.982 82 G CA 0.380 45.484 45.100 0.006 0.000 0.662 82 G HN 0.587 nan 8.290 nan 0.000 0.527 83 I N -1.699 118.879 120.570 0.013 0.000 2.693 83 I HA 0.666 4.849 4.170 0.021 0.000 0.303 83 I C 0.305 176.431 176.117 0.016 0.000 1.025 83 I CA -1.388 59.921 61.300 0.015 0.000 1.086 83 I CB 1.599 39.610 38.000 0.018 0.000 1.268 83 I HN 0.136 nan 8.210 nan 0.000 0.440 84 N N 4.578 123.287 118.700 0.015 0.000 2.381 84 N HA -0.010 4.742 4.740 0.021 0.000 0.241 84 N C 0.510 176.030 175.510 0.015 0.000 1.279 84 N CA -0.106 52.952 53.050 0.014 0.000 0.896 84 N CB 1.186 39.680 38.487 0.012 0.000 1.118 84 N HN 0.934 nan 8.380 nan 0.000 0.438 85 R N 0.786 121.295 120.500 0.015 0.000 2.152 85 R HA -0.074 4.278 4.340 0.021 0.000 0.232 85 R C 1.921 178.229 176.300 0.014 0.000 1.117 85 R CA 1.584 57.693 56.100 0.016 0.000 0.981 85 R CB -0.766 29.544 30.300 0.016 0.000 0.870 85 R HN 0.814 nan 8.270 nan 0.000 0.451 86 G N -0.353 108.453 108.800 0.011 0.000 2.484 86 G HA2 -0.259 3.713 3.960 0.021 0.000 0.215 86 G HA3 -0.259 3.713 3.960 0.021 0.000 0.215 86 G C 1.281 176.185 174.900 0.007 0.000 1.219 86 G CA 1.289 46.394 45.100 0.007 0.000 0.791 86 G HN 0.334 nan 8.290 nan 0.000 0.550 87 T N 1.155 115.714 114.554 0.008 0.000 2.760 87 T HA -0.184 4.179 4.350 0.021 0.000 0.269 87 T C 2.233 176.941 174.700 0.013 0.000 1.047 87 T CA 1.333 63.439 62.100 0.009 0.000 1.139 87 T CB -0.233 68.642 68.868 0.013 0.000 0.855 87 T HN 0.134 nan 8.240 nan 0.000 0.471 88 L N 1.056 122.290 121.223 0.018 0.000 2.017 88 L HA -0.013 4.339 4.340 0.021 0.000 0.208 88 L C 2.449 179.333 176.870 0.023 0.000 1.073 88 L CA 1.731 56.587 54.840 0.026 0.000 0.745 88 L CB -0.377 41.698 42.059 0.026 0.000 0.894 88 L HN 0.050 nan 8.230 nan 0.000 0.432 89 R N -0.517 119.992 120.500 0.015 0.000 2.096 89 R HA -0.162 4.191 4.340 0.021 0.000 0.235 89 R C 2.342 178.641 176.300 -0.003 0.000 1.127 89 R CA 1.427 57.533 56.100 0.010 0.000 0.968 89 R CB -0.414 29.890 30.300 0.006 0.000 0.861 89 R HN 0.359 nan 8.270 nan 0.000 0.440 90 K N 1.597 121.991 120.400 -0.010 0.000 1.978 90 K HA -0.212 4.121 4.320 0.021 0.000 0.214 90 K C 1.746 178.312 176.600 -0.057 0.000 1.049 90 K CA 1.768 58.036 56.287 -0.032 0.000 0.939 90 K CB -0.013 32.471 32.500 -0.028 0.000 0.721 90 K HN 0.062 nan 8.250 nan 0.000 0.441 91 K N 0.652 121.032 120.400 -0.034 0.000 2.063 91 K HA -0.151 4.181 4.320 0.021 0.000 0.208 91 K C 2.328 178.935 176.600 0.012 0.000 1.048 91 K CA 1.480 57.745 56.287 -0.038 0.000 0.928 91 K CB -0.236 32.318 32.500 0.089 0.000 0.713 91 K HN 0.173 nan 8.250 nan 0.000 0.442 92 L N 1.369 122.624 121.223 0.053 0.000 2.012 92 L HA -0.239 4.114 4.340 0.021 0.000 0.210 92 L C 2.695 179.584 176.870 0.032 0.000 1.073 92 L CA 1.471 56.356 54.840 0.076 0.000 0.748 92 L CB -0.344 41.745 42.059 0.050 0.000 0.891 92 L HN 0.200 nan 8.230 nan 0.000 0.431 93 K N 0.542 120.932 120.400 -0.017 0.000 2.097 93 K HA -0.258 4.075 4.320 0.021 0.000 0.206 93 K C 2.227 178.772 176.600 -0.092 0.000 1.049 93 K CA 1.559 57.824 56.287 -0.038 0.000 0.933 93 K CB -0.033 32.444 32.500 -0.039 0.000 0.717 93 K HN 0.121 nan 8.250 nan 0.000 0.442 94 K N -0.250 120.033 120.400 -0.194 0.000 2.063 94 K HA -0.183 4.150 4.320 0.021 0.000 0.208 94 K C 0.927 177.285 176.600 -0.402 0.000 1.048 94 K CA 1.597 57.662 56.287 -0.370 0.000 0.928 94 K CB -0.096 32.035 32.500 -0.615 0.000 0.713 94 K HN 0.215 nan 8.250 nan 0.000 0.442 95 Y N 0.168 120.457 120.300 -0.018 0.000 2.493 95 Y HA 0.288 4.849 4.550 0.019 0.000 0.275 95 Y C 0.734 176.626 175.900 -0.014 0.000 1.183 95 Y CA -0.099 57.989 58.100 -0.019 0.000 1.258 95 Y CB 0.390 38.836 38.460 -0.023 0.000 1.108 95 Y HN 0.253 nan 8.280 nan 0.000 0.521 96 G N 1.315 110.154 108.800 0.066 0.000 2.372 96 G HA2 -0.307 3.666 3.960 0.021 0.000 0.290 96 G HA3 -0.307 3.666 3.960 0.021 0.000 0.290 96 G C 0.592 175.526 174.900 0.057 0.000 0.965 96 G CA 0.741 45.868 45.100 0.046 0.000 1.263 96 G HN 0.479 nan 8.290 nan 0.000 0.498 97 M N -0.084 119.553 119.600 0.062 0.000 2.491 97 M HA 0.079 4.571 4.480 0.021 0.000 0.259 97 M C 1.709 178.030 176.300 0.035 0.000 1.163 97 M CA 0.056 55.387 55.300 0.051 0.000 1.109 97 M CB -0.124 32.514 32.600 0.065 0.000 1.353 97 M HN 0.620 nan 8.290 nan 0.000 0.500 98 N N 0.000 118.718 118.700 0.030 0.000 1.763 98 N HA 0.000 4.753 4.740 0.021 0.000 0.220 98 N CA 0.000 53.063 53.050 0.022 0.000 0.885 98 N CB 0.000 38.497 38.487 0.016 0.000 1.341 98 N HN 0.000 nan 8.380 nan 0.000 0.667