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 3hsb_1_B DATA FIRST_RESID 4 DATA SEQUENCE INIQDQFLNQ IRKENTYVTV FLLNGFQLRG QVKGFDNFTV LLESEGKQQL DATA SEQUENCE IYKHAISTFA PQKNVQLEL 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 4 I HA 0.000 nan 4.170 nan 0.000 0.000 4 I C 0.000 176.129 176.117 0.019 0.000 0.000 4 I CA 0.000 61.312 61.300 0.020 0.000 0.000 4 I CB 0.000 38.010 38.000 0.017 0.000 0.000 5 N N 3.682 122.394 118.700 0.020 0.000 2.525 5 N HA 0.131 4.871 4.740 -0.001 0.000 0.271 5 N C 0.794 176.312 175.510 0.013 0.000 1.194 5 N CA -0.029 53.029 53.050 0.013 0.000 0.964 5 N CB 1.168 39.661 38.487 0.010 0.000 1.126 5 N HN 0.348 nan 8.380 nan 0.000 0.452 6 I N 0.461 121.034 120.570 0.006 0.000 2.286 6 I HA -0.253 3.917 4.170 -0.001 0.000 0.248 6 I C 2.295 178.413 176.117 0.002 0.000 1.115 6 I CA 1.539 62.847 61.300 0.013 0.000 1.392 6 I CB -0.412 37.591 38.000 0.006 0.000 1.065 6 I HN 0.845 nan 8.210 nan 0.000 0.418 7 Q N 0.280 120.055 119.800 -0.042 0.000 2.030 7 Q HA -0.276 4.063 4.340 -0.001 0.000 0.204 7 Q C 1.823 177.750 176.000 -0.122 0.000 0.986 7 Q CA 2.365 58.108 55.803 -0.101 0.000 0.843 7 Q CB -0.209 28.473 28.738 -0.093 0.000 0.904 7 Q HN 0.507 nan 8.270 nan 0.000 0.420 8 D N 0.200 120.569 120.400 -0.051 0.000 2.123 8 D HA -0.189 4.451 4.640 -0.001 0.000 0.196 8 D C 2.066 178.377 176.300 0.019 0.000 0.992 8 D CA 1.456 55.462 54.000 0.011 0.000 0.833 8 D CB -0.248 40.627 40.800 0.125 0.000 0.954 8 D HN 0.434 nan 8.370 nan 0.000 0.455 9 Q N -0.571 119.248 119.800 0.031 0.000 2.050 9 Q HA -0.150 4.189 4.340 -0.001 0.000 0.202 9 Q C 2.194 178.195 176.000 0.002 0.000 0.980 9 Q CA 0.949 56.770 55.803 0.029 0.000 0.840 9 Q CB -0.332 28.426 28.738 0.034 0.000 0.898 9 Q HN 0.316 nan 8.270 nan 0.000 0.424 10 F N 1.288 121.149 119.950 -0.149 0.000 2.069 10 F HA -0.247 4.280 4.527 -0.001 0.000 0.298 10 F C 1.887 177.503 175.800 -0.307 0.000 1.113 10 F CA 1.370 59.254 58.000 -0.193 0.000 1.214 10 F CB -0.016 38.867 39.000 -0.195 0.000 0.978 10 F HN -0.032 nan 8.300 nan 0.000 0.474 11 L N -0.103 121.002 121.223 -0.197 0.000 2.109 11 L HA -0.199 4.141 4.340 -0.001 0.000 0.207 11 L C 2.119 178.797 176.870 -0.320 0.000 1.086 11 L CA 1.404 55.898 54.840 -0.576 0.000 0.760 11 L CB -0.804 40.411 42.059 -1.407 0.000 0.910 11 L HN 0.209 nan 8.230 nan 0.000 0.437 12 N N -0.387 118.265 118.700 -0.081 0.000 2.188 12 N HA -0.213 4.527 4.740 -0.001 0.000 0.184 12 N C 1.875 177.384 175.510 -0.001 0.000 1.018 12 N CA 1.012 54.155 53.050 0.154 0.000 0.858 12 N CB 0.083 38.696 38.487 0.209 0.000 0.989 12 N HN 0.101 nan 8.380 nan 0.000 0.426 13 Q N 0.820 120.563 119.800 -0.095 0.000 1.993 13 Q HA -0.065 4.275 4.340 -0.001 0.000 0.202 13 Q C 2.113 178.009 176.000 -0.174 0.000 0.984 13 Q CA 1.880 57.599 55.803 -0.139 0.000 0.837 13 Q CB -0.611 28.009 28.738 -0.196 0.000 0.902 13 Q HN 0.693 nan 8.270 nan 0.000 0.423 14 I N -1.887 118.513 120.570 -0.283 0.000 2.361 14 I HA -0.227 3.942 4.170 -0.001 0.000 0.251 14 I C 2.387 178.426 176.117 -0.130 0.000 1.133 14 I CA 1.463 62.616 61.300 -0.245 0.000 1.413 14 I CB -0.330 37.472 38.000 -0.332 0.000 1.073 14 I HN 0.073 nan 8.210 nan 0.000 0.424 15 R N 1.758 122.208 120.500 -0.083 0.000 2.061 15 R HA -0.142 4.198 4.340 -0.001 0.000 0.230 15 R C 2.397 178.685 176.300 -0.020 0.000 1.140 15 R CA 1.693 57.785 56.100 -0.013 0.000 0.940 15 R CB -0.201 30.152 30.300 0.089 0.000 0.839 15 R HN 0.357 nan 8.270 nan 0.000 0.429 16 K N 0.325 120.716 120.400 -0.015 0.000 2.077 16 K HA -0.188 4.132 4.320 -0.001 0.000 0.213 16 K C 1.612 178.192 176.600 -0.033 0.000 1.051 16 K CA 2.095 58.370 56.287 -0.021 0.000 0.929 16 K CB -0.071 32.416 32.500 -0.021 0.000 0.715 16 K HN 0.419 nan 8.250 nan 0.000 0.451 17 E N 0.235 120.406 120.200 -0.049 0.000 2.489 17 E HA -0.015 4.335 4.350 -0.001 0.000 0.193 17 E C -0.458 176.118 176.600 -0.040 0.000 1.057 17 E CA 0.114 56.488 56.400 -0.043 0.000 0.866 17 E CB -0.283 29.386 29.700 -0.052 0.000 0.916 17 E HN 0.393 nan 8.360 nan 0.000 0.500 18 N N 1.308 119.976 118.700 -0.054 0.000 2.710 18 N HA -0.152 4.588 4.740 -0.001 0.000 0.249 18 N C -0.807 174.654 175.510 -0.081 0.000 1.059 18 N CA 0.755 53.760 53.050 -0.075 0.000 0.720 18 N CB -1.627 36.825 38.487 -0.057 0.000 0.983 18 N HN 0.079 nan 8.380 nan 0.000 0.544 19 T N 0.376 114.888 114.554 -0.070 0.000 2.902 19 T HA -0.036 4.314 4.350 -0.001 0.000 0.301 19 T C 0.383 175.054 174.700 -0.049 0.000 1.012 19 T CA 0.020 62.102 62.100 -0.029 0.000 1.151 19 T CB 0.206 69.034 68.868 -0.066 0.000 0.946 19 T HN 0.086 nan 8.240 nan 0.000 0.542 20 Y N 1.995 122.292 120.300 -0.005 0.000 2.526 20 Y HA 0.363 4.913 4.550 -0.001 0.000 0.330 20 Y C 0.543 176.458 175.900 0.026 0.000 1.156 20 Y CA 0.164 58.270 58.100 0.009 0.000 1.419 20 Y CB 0.450 38.911 38.460 0.002 0.000 1.250 20 Y HN 0.366 nan 8.280 nan 0.000 0.540 21 V N 3.719 123.727 119.914 0.156 0.000 2.841 21 V HA 0.416 4.536 4.120 -0.001 0.000 0.310 21 V C -0.647 175.510 176.094 0.105 0.000 1.090 21 V CA -0.608 61.788 62.300 0.160 0.000 0.930 21 V CB 2.461 34.413 31.823 0.214 0.000 1.014 21 V HN 0.777 nan 8.190 nan 0.000 0.425 22 T N 5.562 120.145 114.554 0.048 0.000 2.771 22 T HA 0.490 4.840 4.350 -0.001 0.000 0.291 22 T C -0.356 174.252 174.700 -0.153 0.000 0.954 22 T CA -0.189 61.808 62.100 -0.171 0.000 1.045 22 T CB 1.157 69.783 68.868 -0.404 0.000 0.917 22 T HN 0.510 nan 8.240 nan 0.000 0.484 23 V N 5.041 124.807 119.914 -0.246 0.000 2.350 23 V HA 0.411 4.530 4.120 -0.001 0.000 0.276 23 V C -0.398 175.490 176.094 -0.342 0.000 1.028 23 V CA -0.822 61.293 62.300 -0.308 0.000 0.860 23 V CB -0.094 31.567 31.823 -0.271 0.000 0.990 23 V HN 0.749 nan 8.190 nan 0.000 0.453 24 F N 4.796 124.638 119.950 -0.180 0.000 2.385 24 F HA 0.606 5.132 4.527 -0.001 0.000 0.336 24 F C 0.361 176.095 175.800 -0.109 0.000 1.100 24 F CA -0.587 57.343 58.000 -0.117 0.000 1.116 24 F CB 0.984 39.928 39.000 -0.092 0.000 1.166 24 F HN 0.215 nan 8.300 nan 0.000 0.511 25 L N 2.991 124.297 121.223 0.140 0.000 2.365 25 L HA 0.345 4.685 4.340 -0.001 0.000 0.267 25 L C 1.249 178.184 176.870 0.108 0.000 1.033 25 L CA -0.949 53.952 54.840 0.103 0.000 0.802 25 L CB 1.278 43.427 42.059 0.150 0.000 1.267 25 L HN 0.707 nan 8.230 nan 0.000 0.457 26 L N 1.144 122.419 121.223 0.085 0.000 2.129 26 L HA -0.241 4.099 4.340 -0.001 0.000 0.212 26 L C 1.788 178.704 176.870 0.076 0.000 1.087 26 L CA 1.403 56.285 54.840 0.071 0.000 0.757 26 L CB -0.524 41.578 42.059 0.071 0.000 0.896 26 L HN 0.837 nan 8.230 nan 0.000 0.434 27 N N -0.267 118.492 118.700 0.100 0.000 2.398 27 N HA 0.020 4.759 4.740 -0.001 0.000 0.188 27 N C 1.211 176.797 175.510 0.126 0.000 1.122 27 N CA 0.851 53.961 53.050 0.098 0.000 0.866 27 N CB 0.426 38.967 38.487 0.091 0.000 0.970 27 N HN 0.259 nan 8.380 nan 0.000 0.462 28 G N -0.541 108.345 108.800 0.144 0.000 2.195 28 G HA2 -0.293 3.666 3.960 -0.001 0.000 0.246 28 G HA3 -0.293 3.666 3.960 -0.001 0.000 0.246 28 G C -0.159 174.849 174.900 0.180 0.000 0.984 28 G CA 0.008 45.200 45.100 0.152 0.000 0.633 28 G HN 0.433 nan 8.290 nan 0.000 0.525 29 F N 2.556 122.544 119.950 0.062 0.000 2.595 29 F HA 0.473 5.000 4.527 -0.000 0.000 0.359 29 F C 0.968 176.772 175.800 0.005 0.000 1.147 29 F CA 0.926 58.946 58.000 0.033 0.000 1.341 29 F CB 0.602 39.611 39.000 0.014 0.000 1.104 29 F HN 0.458 nan 8.300 nan 0.000 0.603 30 Q N 5.414 124.683 119.800 -0.884 0.000 2.356 30 Q HA 0.677 5.016 4.340 -0.001 0.000 0.270 30 Q C -1.939 173.686 176.000 -0.625 0.000 1.058 30 Q CA -1.006 54.402 55.803 -0.659 0.000 0.802 30 Q CB 2.442 30.742 28.738 -0.730 0.000 1.303 30 Q HN 0.668 nan 8.270 nan 0.000 0.444 31 L N 2.238 123.290 121.223 -0.286 0.000 2.346 31 L HA 0.673 5.012 4.340 -0.001 0.000 0.274 31 L C -0.279 176.510 176.870 -0.134 0.000 1.007 31 L CA -0.932 53.846 54.840 -0.103 0.000 0.818 31 L CB 1.988 44.066 42.059 0.032 0.000 1.284 31 L HN 0.637 nan 8.230 nan 0.000 0.424 32 R N 1.025 121.491 120.500 -0.057 0.000 2.832 32 R HA 0.931 5.271 4.340 -0.001 0.000 0.271 32 R C -0.301 176.036 176.300 0.062 0.000 0.996 32 R CA -0.877 55.229 56.100 0.010 0.000 0.977 32 R CB 2.079 32.404 30.300 0.041 0.000 1.168 32 R HN 0.807 nan 8.270 nan 0.000 0.482 33 G N 0.373 109.207 108.800 0.055 0.000 2.327 33 G HA2 0.105 4.065 3.960 -0.001 0.000 0.291 33 G HA3 0.105 4.065 3.960 -0.001 0.000 0.291 33 G C -1.903 172.866 174.900 -0.217 0.000 1.290 33 G CA -0.904 44.153 45.100 -0.073 0.000 0.857 33 G HN 0.407 nan 8.290 nan 0.000 0.520 34 Q N -0.629 119.028 119.800 -0.238 0.000 2.353 34 Q HA 0.590 4.930 4.340 -0.001 0.000 0.268 34 Q C -0.444 175.511 176.000 -0.075 0.000 1.045 34 Q CA -0.929 54.744 55.803 -0.217 0.000 0.811 34 Q CB 3.089 31.651 28.738 -0.293 0.000 1.305 34 Q HN 0.450 nan 8.270 nan 0.000 0.447 35 V N 3.431 123.328 119.914 -0.028 0.000 2.479 35 V HA 0.007 4.127 4.120 -0.001 0.000 0.281 35 V C 0.838 176.946 176.094 0.023 0.000 1.031 35 V CA 0.324 62.640 62.300 0.027 0.000 1.038 35 V CB 0.468 32.308 31.823 0.030 0.000 0.981 35 V HN 0.738 nan 8.190 nan 0.000 0.478 36 K N 3.151 123.574 120.400 0.038 0.000 2.354 36 K HA 0.370 4.689 4.320 -0.001 0.000 0.194 36 K C 0.693 177.317 176.600 0.041 0.000 1.038 36 K CA 0.650 56.951 56.287 0.024 0.000 1.052 36 K CB 1.294 33.796 32.500 0.004 0.000 0.861 36 K HN 0.869 nan 8.250 nan 0.000 0.535 37 G N 1.216 110.075 108.800 0.097 0.000 2.356 37 G HA2 0.439 4.399 3.960 -0.001 0.000 0.294 37 G HA3 0.439 4.399 3.960 -0.001 0.000 0.294 37 G C -1.785 173.240 174.900 0.209 0.000 1.423 37 G CA -0.975 44.166 45.100 0.069 0.000 0.806 37 G HN 0.069 nan 8.290 nan 0.000 0.527 38 F N -0.791 119.152 119.950 -0.011 0.000 2.741 38 F HA 0.845 5.372 4.527 -0.001 0.000 0.311 38 F C -1.044 174.759 175.800 0.004 0.000 1.149 38 F CA -0.838 57.162 58.000 -0.000 0.000 0.930 38 F CB 1.709 40.703 39.000 -0.010 0.000 1.312 38 F HN 0.796 nan 8.300 nan 0.000 0.450 39 D N -0.941 119.536 120.400 0.128 0.000 2.958 39 D HA 0.282 4.922 4.640 -0.001 0.000 0.306 39 D C -0.154 176.223 176.300 0.128 0.000 1.226 39 D CA -0.578 53.451 54.000 0.048 0.000 1.032 39 D CB -0.029 40.801 40.800 0.051 0.000 1.400 39 D HN 0.391 nan 8.370 nan 0.000 0.587 40 N N -0.987 117.734 118.700 0.035 0.000 2.289 40 N HA -0.023 4.717 4.740 -0.001 0.000 0.184 40 N C 0.805 176.117 175.510 -0.329 0.000 1.016 40 N CA 1.057 53.989 53.050 -0.197 0.000 0.872 40 N CB -0.073 38.172 38.487 -0.403 0.000 0.973 40 N HN 0.358 nan 8.380 nan 0.000 0.433 41 F N -0.875 119.163 119.950 0.147 0.000 2.778 41 F HA 0.161 4.688 4.527 -0.000 0.000 0.314 41 F C 0.841 176.740 175.800 0.166 0.000 1.073 41 F CA -0.192 57.919 58.000 0.185 0.000 1.218 41 F CB 0.628 39.770 39.000 0.236 0.000 1.037 41 F HN -0.171 nan 8.300 nan 0.000 0.594 42 T N -1.374 113.325 114.554 0.241 0.000 2.896 42 T HA 0.747 5.096 4.350 -0.001 0.000 0.297 42 T C -1.120 173.666 174.700 0.145 0.000 1.108 42 T CA -0.779 61.377 62.100 0.093 0.000 1.004 42 T CB 2.146 70.967 68.868 -0.078 0.000 1.159 42 T HN -0.272 nan 8.240 nan 0.000 0.499 43 V N 2.446 122.431 119.914 0.119 0.000 2.540 43 V HA 0.589 4.709 4.120 -0.001 0.000 0.302 43 V C -0.709 175.449 176.094 0.106 0.000 1.035 43 V CA -0.894 61.517 62.300 0.185 0.000 0.873 43 V CB 1.460 33.456 31.823 0.288 0.000 0.992 43 V HN 0.947 nan 8.190 nan 0.000 0.428 44 L N 6.232 127.520 121.223 0.108 0.000 2.272 44 L HA 0.614 4.954 4.340 -0.001 0.000 0.284 44 L C -0.710 176.199 176.870 0.064 0.000 1.045 44 L CA 0.115 54.987 54.840 0.054 0.000 0.842 44 L CB 0.865 42.942 42.059 0.031 0.000 1.224 44 L HN 0.630 nan 8.230 nan 0.000 0.430 45 L N 4.024 125.281 121.223 0.056 0.000 2.360 45 L HA 0.536 4.876 4.340 -0.001 0.000 0.271 45 L C -0.338 176.543 176.870 0.017 0.000 1.057 45 L CA 0.098 54.968 54.840 0.050 0.000 0.803 45 L CB 1.458 43.559 42.059 0.071 0.000 1.207 45 L HN 0.638 nan 8.230 nan 0.000 0.445 46 E N 1.636 121.832 120.200 -0.006 0.000 2.185 46 E HA 0.396 4.745 4.350 -0.001 0.000 0.261 46 E C -1.399 175.190 176.600 -0.019 0.000 0.879 46 E CA -0.334 56.056 56.400 -0.015 0.000 0.756 46 E CB 1.305 30.985 29.700 -0.033 0.000 1.152 46 E HN 0.596 nan 8.360 nan 0.000 0.416 47 S N 3.607 119.314 115.700 0.011 0.000 2.601 47 S HA 0.186 4.656 4.470 -0.001 0.000 0.312 47 S C -0.768 173.858 174.600 0.044 0.000 1.107 47 S CA -0.730 57.491 58.200 0.035 0.000 1.129 47 S CB 0.759 63.989 63.200 0.049 0.000 0.982 47 S HN 0.622 nan 8.310 nan 0.000 0.469 48 E N 1.663 121.897 120.200 0.058 0.000 2.414 48 E HA -0.192 4.157 4.350 -0.001 0.000 0.173 48 E C 1.074 177.695 176.600 0.034 0.000 1.551 48 E CA 0.672 57.106 56.400 0.057 0.000 0.661 48 E CB -1.675 28.060 29.700 0.058 0.000 1.108 48 E HN 1.135 nan 8.360 nan 0.000 0.365 49 G N 1.294 110.108 108.800 0.024 0.000 2.412 49 G HA2 -0.465 3.495 3.960 -0.001 0.000 0.252 49 G HA3 -0.465 3.495 3.960 -0.001 0.000 0.252 49 G C 0.432 175.338 174.900 0.010 0.000 1.038 49 G CA 0.755 45.864 45.100 0.014 0.000 0.628 49 G HN 0.465 nan 8.290 nan 0.000 0.531 50 K N 1.809 122.217 120.400 0.014 0.000 2.266 50 K HA 0.361 4.681 4.320 -0.001 0.000 0.274 50 K C 0.456 177.062 176.600 0.010 0.000 1.090 50 K CA -0.399 55.896 56.287 0.012 0.000 0.925 50 K CB 0.124 32.635 32.500 0.018 0.000 1.225 50 K HN 0.504 nan 8.250 nan 0.000 0.458 51 Q N 2.784 122.586 119.800 0.004 0.000 2.368 51 Q HA -0.140 4.199 4.340 -0.001 0.000 0.331 51 Q C -0.665 175.336 176.000 0.002 0.000 1.086 51 Q CA 1.139 56.943 55.803 0.001 0.000 1.031 51 Q CB 0.437 29.173 28.738 -0.003 0.000 1.125 51 Q HN 0.504 nan 8.270 nan 0.000 0.389 52 Q N 2.060 121.862 119.800 0.003 0.000 2.292 52 Q HA 0.388 4.727 4.340 -0.001 0.000 0.270 52 Q C -1.473 174.517 176.000 -0.017 0.000 1.024 52 Q CA -0.704 55.097 55.803 -0.002 0.000 0.768 52 Q CB 1.679 30.425 28.738 0.013 0.000 1.250 52 Q HN 0.427 nan 8.270 nan 0.000 0.447 53 L N 4.806 125.999 121.223 -0.049 0.000 2.261 53 L HA 0.464 4.804 4.340 -0.001 0.000 0.289 53 L C -1.262 175.519 176.870 -0.147 0.000 1.059 53 L CA 0.132 54.912 54.840 -0.099 0.000 0.816 53 L CB 0.444 42.420 42.059 -0.139 0.000 1.191 53 L HN 0.541 nan 8.230 nan 0.000 0.431 54 I N 4.914 125.419 120.570 -0.108 0.000 2.377 54 I HA 0.222 4.391 4.170 -0.001 0.000 0.293 54 I C -0.753 175.279 176.117 -0.142 0.000 0.987 54 I CA -0.895 60.354 61.300 -0.084 0.000 1.185 54 I CB 0.974 38.973 38.000 -0.001 0.000 1.341 54 I HN 0.409 nan 8.210 nan 0.000 0.455 55 Y N 5.181 125.412 120.300 -0.115 0.000 2.377 55 Y HA 0.092 4.642 4.550 -0.001 0.000 0.330 55 Y C 1.478 177.243 175.900 -0.224 0.000 1.108 55 Y CA -0.024 57.916 58.100 -0.266 0.000 1.308 55 Y CB 0.781 38.769 38.460 -0.788 0.000 1.216 55 Y HN 0.492 nan 8.280 nan 0.000 0.518 56 K N 1.293 121.743 120.400 0.083 0.000 2.127 56 K HA -0.263 4.056 4.320 -0.001 0.000 0.208 56 K C 1.827 178.477 176.600 0.083 0.000 1.047 56 K CA 1.913 58.262 56.287 0.102 0.000 0.927 56 K CB -0.269 32.314 32.500 0.139 0.000 0.716 56 K HN 0.842 nan 8.250 nan 0.000 0.450 57 H N -1.130 118.061 119.070 0.202 0.000 2.518 57 H HA 0.058 4.614 4.556 -0.001 0.000 0.289 57 H C 1.406 176.794 175.328 0.099 0.000 1.051 57 H CA 0.989 57.113 56.048 0.127 0.000 1.280 57 H CB 0.055 29.876 29.762 0.098 0.000 1.380 57 H HN 0.185 nan 8.280 nan 0.000 0.566 58 A N 1.262 124.133 122.820 0.085 0.000 2.308 58 A HA 0.300 4.620 4.320 -0.001 0.000 0.217 58 A C 0.924 178.547 177.584 0.066 0.000 1.216 58 A CA -0.422 51.700 52.037 0.142 0.000 0.864 58 A CB 0.089 19.164 19.000 0.124 0.000 0.902 58 A HN 0.245 nan 8.150 nan 0.000 0.499 59 I N -0.190 120.394 120.570 0.023 0.000 2.385 59 I HA 0.165 4.334 4.170 -0.001 0.000 0.294 59 I C 1.526 177.622 176.117 -0.034 0.000 0.988 59 I CA -0.240 61.026 61.300 -0.056 0.000 1.265 59 I CB 1.933 39.835 38.000 -0.163 0.000 1.388 59 I HN 0.223 nan 8.210 nan 0.000 0.480 60 S N 3.605 119.282 115.700 -0.037 0.000 2.355 60 S HA 0.141 4.610 4.470 -0.001 0.000 0.216 60 S C 0.630 175.193 174.600 -0.062 0.000 1.037 60 S CA 0.770 58.954 58.200 -0.026 0.000 0.955 60 S CB 0.325 63.525 63.200 -0.001 0.000 0.877 60 S HN 0.743 nan 8.310 nan 0.000 0.488 61 T N 1.053 115.560 114.554 -0.078 0.000 3.041 61 T HA 0.490 4.840 4.350 -0.001 0.000 0.321 61 T C -1.745 172.922 174.700 -0.054 0.000 1.184 61 T CA -0.452 61.628 62.100 -0.033 0.000 1.050 61 T CB 1.191 70.037 68.868 -0.036 0.000 1.159 61 T HN 0.169 nan 8.240 nan 0.000 0.469 62 F N 2.120 122.097 119.950 0.045 0.000 2.385 62 F HA 0.637 5.164 4.527 -0.001 0.000 0.360 62 F C 0.563 176.489 175.800 0.211 0.000 1.122 62 F CA -0.656 57.417 58.000 0.122 0.000 1.090 62 F CB 1.167 40.209 39.000 0.070 0.000 1.150 62 F HN 0.676 nan 8.300 nan 0.000 0.472 63 A N 6.243 129.318 122.820 0.426 0.000 2.293 63 A HA 0.693 5.012 4.320 -0.001 0.000 0.312 63 A C -2.758 175.008 177.584 0.304 0.000 1.309 63 A CA -1.828 50.434 52.037 0.374 0.000 0.839 63 A CB 0.268 19.518 19.000 0.416 0.000 1.155 63 A HN 0.342 nan 8.150 nan 0.000 0.501 64 P HA 0.095 nan 4.420 nan 0.000 0.275 64 P C 0.711 178.092 177.300 0.136 0.000 1.227 64 P CA -0.257 62.945 63.100 0.170 0.000 0.781 64 P CB 0.817 32.568 31.700 0.085 0.000 0.906 65 Q N 1.766 121.632 119.800 0.110 0.000 2.135 65 Q HA -0.178 4.161 4.340 -0.001 0.000 0.204 65 Q C 0.009 176.043 176.000 0.058 0.000 0.981 65 Q CA 1.547 57.397 55.803 0.077 0.000 0.856 65 Q CB 0.068 28.841 28.738 0.059 0.000 0.902 65 Q HN 0.114 nan 8.270 nan 0.000 0.425 66 K N 1.536 121.965 120.400 0.048 0.000 2.394 66 K HA 0.273 4.592 4.320 -0.001 0.000 0.260 66 K C -1.357 175.242 176.600 -0.001 0.000 0.967 66 K CA -0.607 55.693 56.287 0.022 0.000 0.855 66 K CB 1.275 33.785 32.500 0.015 0.000 1.101 66 K HN 0.096 nan 8.250 nan 0.000 0.433 67 N N 1.027 119.731 118.700 0.006 0.000 2.441 67 N HA 0.095 4.835 4.740 -0.001 0.000 0.251 67 N C -0.735 174.755 175.510 -0.033 0.000 1.242 67 N CA 0.059 53.110 53.050 0.002 0.000 0.898 67 N CB 0.584 39.083 38.487 0.020 0.000 1.100 67 N HN 0.174 nan 8.380 nan 0.000 0.443 68 V N 1.530 121.413 119.914 -0.051 0.000 3.019 68 V HA 0.346 4.465 4.120 -0.001 0.000 0.317 68 V C -0.053 176.007 176.094 -0.057 0.000 1.094 68 V CA -0.835 61.400 62.300 -0.108 0.000 1.000 68 V CB 2.031 33.685 31.823 -0.282 0.000 1.060 68 V HN 0.517 nan 8.190 nan 0.000 0.443 69 Q N 2.982 122.743 119.800 -0.065 0.000 2.340 69 Q HA 0.588 4.928 4.340 -0.001 0.000 0.259 69 Q C -1.877 174.110 176.000 -0.021 0.000 0.964 69 Q CA -0.280 55.504 55.803 -0.032 0.000 0.900 69 Q CB 1.201 29.921 28.738 -0.031 0.000 1.228 69 Q HN 0.639 nan 8.270 nan 0.000 0.449 70 L N 3.084 124.309 121.223 0.003 0.000 2.436 70 L HA 0.459 4.799 4.340 -0.001 0.000 0.268 70 L C -0.290 176.591 176.870 0.017 0.000 0.974 70 L CA -0.714 54.137 54.840 0.019 0.000 0.826 70 L CB 2.308 44.398 42.059 0.051 0.000 1.291 70 L HN 0.460 nan 8.230 nan 0.000 0.406 71 E N 3.404 123.613 120.200 0.016 0.000 2.089 71 E HA 0.370 4.719 4.350 -0.001 0.000 0.284 71 E C -0.843 175.767 176.600 0.016 0.000 1.023 71 E CA -0.589 55.818 56.400 0.013 0.000 0.819 71 E CB 1.994 31.700 29.700 0.010 0.000 1.076 71 E HN 0.205 nan 8.360 nan 0.000 0.396 72 L N 0.000 121.232 121.223 0.014 0.000 2.949 72 L HA 0.000 4.340 4.340 -0.001 0.000 0.249 72 L CA 0.000 54.849 54.840 0.015 0.000 0.813 72 L CB 0.000 42.069 42.059 0.017 0.000 0.961 72 L HN 0.000 nan 8.230 nan 0.000 0.502