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 3kch_1_C DATA FIRST_RESID 3 DATA SEQUENCE VINTFDGVAD YLQTYHKLPD NYITKSEAQA LGWVASKGNL ADVAPGKSIG DATA SEQUENCE GDIFSNREGK LPGKSGRTWR EADINYTSGF RNSDRILYSS DWLIYKTTDH DATA SEQUENCE YQTFTKIR 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 3 V HA 0.000 nan 4.120 nan 0.000 0.244 3 V C 0.000 176.050 176.094 -0.073 0.000 1.182 3 V CA 0.000 62.246 62.300 -0.090 0.000 1.235 3 V CB 0.000 31.748 31.823 -0.124 0.000 1.184 4 I N 5.791 126.315 120.570 -0.075 0.000 2.330 4 I HA 0.614 4.785 4.170 0.002 0.000 0.289 4 I C 0.386 176.501 176.117 -0.003 0.000 1.001 4 I CA -0.097 61.184 61.300 -0.032 0.000 1.193 4 I CB 1.742 39.728 38.000 -0.022 0.000 1.345 4 I HN 0.856 nan 8.210 nan 0.000 0.461 5 N N 3.358 122.045 118.700 -0.021 0.000 2.390 5 N HA 0.060 4.801 4.740 0.002 0.000 0.259 5 N C -0.328 175.140 175.510 -0.070 0.000 1.395 5 N CA -0.429 52.614 53.050 -0.011 0.000 0.852 5 N CB 0.261 38.690 38.487 -0.096 0.000 1.371 5 N HN 0.542 nan 8.380 nan 0.000 0.491 6 T N -3.440 111.080 114.554 -0.056 0.000 2.952 6 T HA 0.486 4.837 4.350 0.002 0.000 0.286 6 T C 0.901 175.561 174.700 -0.067 0.000 1.024 6 T CA -0.594 61.449 62.100 -0.095 0.000 1.029 6 T CB 0.710 69.575 68.868 -0.006 0.000 1.094 6 T HN -0.140 nan 8.240 nan 0.000 0.515 7 F N 0.731 120.709 119.950 0.047 0.000 2.095 7 F HA -0.051 4.477 4.527 0.002 0.000 0.298 7 F C 2.412 178.239 175.800 0.044 0.000 1.104 7 F CA 1.574 59.602 58.000 0.048 0.000 1.232 7 F CB -0.486 38.537 39.000 0.038 0.000 0.987 7 F HN 0.620 nan 8.300 nan 0.000 0.475 8 D N -0.447 120.086 120.400 0.221 0.000 2.123 8 D HA -0.089 4.552 4.640 0.002 0.000 0.200 8 D C 2.512 178.873 176.300 0.101 0.000 0.976 8 D CA 1.457 55.537 54.000 0.134 0.000 0.831 8 D CB -0.804 40.054 40.800 0.098 0.000 0.974 8 D HN 0.353 nan 8.370 nan 0.000 0.469 9 G N 1.105 109.959 108.800 0.090 0.000 2.421 9 G HA2 -0.207 3.754 3.960 0.002 0.000 0.216 9 G HA3 -0.207 3.754 3.960 0.002 0.000 0.216 9 G C 1.885 176.851 174.900 0.110 0.000 1.171 9 G CA 0.705 45.859 45.100 0.090 0.000 0.775 9 G HN 0.204 nan 8.290 nan 0.000 0.543 10 V N 1.488 121.450 119.914 0.080 0.000 2.427 10 V HA -0.075 4.047 4.120 0.002 0.000 0.248 10 V C 3.289 179.422 176.094 0.065 0.000 1.051 10 V CA 1.858 64.186 62.300 0.048 0.000 1.048 10 V CB -0.764 31.053 31.823 -0.010 0.000 0.666 10 V HN 0.482 nan 8.190 nan 0.000 0.456 11 A N -0.048 122.829 122.820 0.094 0.000 1.877 11 A HA -0.244 4.077 4.320 0.002 0.000 0.216 11 A C 2.039 179.650 177.584 0.045 0.000 1.186 11 A CA 2.011 54.103 52.037 0.091 0.000 0.620 11 A CB -0.595 18.478 19.000 0.121 0.000 0.822 11 A HN 0.516 nan 8.150 nan 0.000 0.443 12 D N -1.797 118.626 120.400 0.038 0.000 2.117 12 D HA -0.136 4.505 4.640 0.002 0.000 0.198 12 D C 1.681 177.924 176.300 -0.094 0.000 0.982 12 D CA 1.330 55.309 54.000 -0.036 0.000 0.828 12 D CB -0.413 40.373 40.800 -0.024 0.000 0.967 12 D HN 0.560 nan 8.370 nan 0.000 0.464 13 Y N 1.449 121.687 120.300 -0.103 0.000 2.128 13 Y HA -0.185 4.365 4.550 0.001 0.000 0.284 13 Y C 2.302 178.100 175.900 -0.170 0.000 1.154 13 Y CA 1.314 59.372 58.100 -0.071 0.000 1.149 13 Y CB -0.425 38.061 38.460 0.042 0.000 0.976 13 Y HN -0.090 nan 8.280 nan 0.000 0.505 14 L N -0.272 120.984 121.223 0.056 0.000 2.083 14 L HA -0.287 4.054 4.340 0.002 0.000 0.209 14 L C 2.520 179.118 176.870 -0.453 0.000 1.083 14 L CA 1.654 56.427 54.840 -0.112 0.000 0.752 14 L CB -0.542 41.474 42.059 -0.071 0.000 0.899 14 L HN 0.315 nan 8.230 nan 0.000 0.433 15 Q N -1.124 118.451 119.800 -0.375 0.000 2.172 15 Q HA -0.120 4.221 4.340 0.002 0.000 0.200 15 Q C 2.134 177.712 176.000 -0.702 0.000 0.964 15 Q CA 1.741 57.257 55.803 -0.478 0.000 0.855 15 Q CB 0.042 28.656 28.738 -0.206 0.000 0.918 15 Q HN 0.516 nan 8.270 nan 0.000 0.444 16 T N -0.298 113.798 114.554 -0.764 0.000 2.814 16 T HA -0.070 4.281 4.350 0.002 0.000 0.254 16 T C 1.062 175.046 174.700 -1.193 0.000 1.037 16 T CA 0.998 62.519 62.100 -0.965 0.000 1.143 16 T CB -0.147 68.019 68.868 -1.169 0.000 0.866 16 T HN 0.233 nan 8.240 nan 0.000 0.431 17 Y N 0.193 119.999 120.300 -0.823 0.000 2.478 17 Y HA 0.261 4.812 4.550 0.002 0.000 0.261 17 Y C 0.763 176.356 175.900 -0.513 0.000 1.127 17 Y CA -0.860 56.834 58.100 -0.676 0.000 1.288 17 Y CB -0.741 37.292 38.460 -0.711 0.000 1.084 17 Y HN 0.467 nan 8.280 nan 0.000 0.530 18 H N -0.053 118.788 119.070 -0.382 0.000 2.820 18 H HA -0.202 4.355 4.556 0.002 0.000 0.295 18 H C -0.163 175.240 175.328 0.125 0.000 1.187 18 H CA 0.771 56.543 56.048 -0.461 0.000 1.144 18 H CB -1.683 27.965 29.762 -0.190 0.000 1.354 18 H HN 0.411 nan 8.280 nan 0.000 0.395 19 K N -0.716 119.814 120.400 0.218 0.000 2.579 19 K HA 0.567 4.888 4.320 0.002 0.000 0.284 19 K C -0.961 175.770 176.600 0.218 0.000 0.990 19 K CA -1.160 55.288 56.287 0.268 0.000 0.880 19 K CB 1.788 34.440 32.500 0.253 0.000 1.488 19 K HN -0.013 nan 8.250 nan 0.000 0.425 20 L N 1.553 122.812 121.223 0.060 0.000 2.452 20 L HA 0.293 4.634 4.340 0.002 0.000 0.267 20 L C -1.956 174.812 176.870 -0.171 0.000 1.188 20 L CA -1.782 52.978 54.840 -0.134 0.000 0.821 20 L CB 0.149 42.070 42.059 -0.229 0.000 1.102 20 L HN 0.516 nan 8.230 nan 0.000 0.470 21 P HA -0.039 nan 4.420 nan 0.000 0.271 21 P C -0.259 176.977 177.300 -0.105 0.000 1.238 21 P CA -0.128 62.599 63.100 -0.620 0.000 0.794 21 P CB 0.441 31.837 31.700 -0.507 0.000 0.959 22 D N 0.106 120.444 120.400 -0.103 0.000 2.348 22 D HA -0.096 4.545 4.640 0.002 0.000 0.216 22 D C 1.114 177.390 176.300 -0.041 0.000 0.970 22 D CA 0.759 54.742 54.000 -0.029 0.000 0.889 22 D CB -0.431 40.352 40.800 -0.027 0.000 0.912 22 D HN 0.476 nan 8.370 nan 0.000 0.524 23 N N 0.022 118.664 118.700 -0.098 0.000 2.449 23 N HA -0.147 4.594 4.740 0.002 0.000 0.191 23 N C -0.171 175.152 175.510 -0.312 0.000 1.161 23 N CA 0.051 52.975 53.050 -0.210 0.000 0.863 23 N CB -0.268 38.043 38.487 -0.294 0.000 0.980 23 N HN 0.167 nan 8.380 nan 0.000 0.458 24 Y N 1.221 121.472 120.300 -0.082 0.000 2.361 24 Y HA 0.537 5.087 4.550 0.001 0.000 0.332 24 Y C 0.622 176.493 175.900 -0.049 0.000 1.101 24 Y CA -1.093 56.966 58.100 -0.068 0.000 1.137 24 Y CB 1.474 39.902 38.460 -0.053 0.000 1.207 24 Y HN -0.039 nan 8.280 nan 0.000 0.463 25 I N -0.620 120.005 120.570 0.091 0.000 2.686 25 I HA 0.613 4.784 4.170 0.002 0.000 0.295 25 I C -0.219 175.921 176.117 0.038 0.000 1.114 25 I CA -1.104 60.220 61.300 0.039 0.000 1.038 25 I CB 2.165 40.149 38.000 -0.027 0.000 1.238 25 I HN 0.567 nan 8.210 nan 0.000 0.420 26 T N 0.803 115.390 114.554 0.055 0.000 2.813 26 T HA 0.283 4.634 4.350 0.002 0.000 0.297 26 T C 0.808 175.532 174.700 0.040 0.000 1.036 26 T CA -0.350 61.786 62.100 0.061 0.000 1.044 26 T CB 1.245 70.161 68.868 0.079 0.000 0.993 26 T HN 0.809 nan 8.240 nan 0.000 0.535 27 K N 0.499 120.944 120.400 0.074 0.000 2.103 27 K HA -0.125 4.196 4.320 0.002 0.000 0.207 27 K C 2.783 179.511 176.600 0.214 0.000 1.048 27 K CA 1.650 58.035 56.287 0.163 0.000 0.930 27 K CB -0.319 32.340 32.500 0.265 0.000 0.716 27 K HN 0.786 nan 8.250 nan 0.000 0.444 28 S N 1.105 116.891 115.700 0.144 0.000 2.368 28 S HA -0.158 4.313 4.470 0.002 0.000 0.224 28 S C 1.796 176.462 174.600 0.111 0.000 1.029 28 S CA 1.006 59.280 58.200 0.123 0.000 0.988 28 S CB -0.270 62.983 63.200 0.088 0.000 0.838 28 S HN 0.311 nan 8.310 nan 0.000 0.462 29 E N 2.137 122.390 120.200 0.088 0.000 2.077 29 E HA -0.031 4.320 4.350 0.002 0.000 0.193 29 E C 2.461 179.109 176.600 0.080 0.000 0.989 29 E CA 1.032 57.474 56.400 0.070 0.000 0.800 29 E CB -0.464 29.265 29.700 0.049 0.000 0.746 29 E HN 0.694 nan 8.360 nan 0.000 0.452 30 A N 1.444 124.315 122.820 0.085 0.000 1.902 30 A HA -0.255 4.066 4.320 0.002 0.000 0.217 30 A C 2.105 179.852 177.584 0.271 0.000 1.181 30 A CA 1.425 53.525 52.037 0.105 0.000 0.623 30 A CB -0.453 18.497 19.000 -0.083 0.000 0.818 30 A HN 0.169 nan 8.150 nan 0.000 0.443 31 Q N -0.655 119.342 119.800 0.329 0.000 2.061 31 Q HA -0.145 4.196 4.340 0.002 0.000 0.204 31 Q C 2.428 178.514 176.000 0.143 0.000 0.984 31 Q CA 1.468 57.426 55.803 0.257 0.000 0.846 31 Q CB -0.417 28.433 28.738 0.187 0.000 0.902 31 Q HN 0.688 nan 8.270 nan 0.000 0.421 32 A N 1.069 123.958 122.820 0.115 0.000 1.940 32 A HA -0.166 4.155 4.320 0.002 0.000 0.219 32 A C 1.821 179.447 177.584 0.071 0.000 1.176 32 A CA 1.446 53.529 52.037 0.076 0.000 0.631 32 A CB -0.447 18.591 19.000 0.063 0.000 0.814 32 A HN 0.392 nan 8.150 nan 0.000 0.446 33 L N -4.003 117.272 121.223 0.085 0.000 2.653 33 L HA 0.651 4.992 4.340 0.002 0.000 0.231 33 L C 1.039 177.958 176.870 0.083 0.000 1.153 33 L CA 0.629 55.510 54.840 0.069 0.000 0.933 33 L CB -0.414 41.677 42.059 0.053 0.000 1.175 33 L HN 0.462 nan 8.230 nan 0.000 0.473 34 G N -2.398 106.467 108.800 0.108 0.000 2.227 34 G HA2 -0.269 3.692 3.960 0.002 0.000 0.168 34 G HA3 -0.269 3.692 3.960 0.002 0.000 0.168 34 G C -0.308 174.679 174.900 0.146 0.000 1.006 34 G CA -0.312 44.845 45.100 0.096 0.000 0.684 34 G HN 0.332 nan 8.290 nan 0.000 0.489 35 W N 2.212 123.507 121.300 -0.009 0.000 2.308 35 W HA 0.511 5.171 4.660 0.000 0.000 0.324 35 W C -0.158 176.356 176.519 -0.009 0.000 1.387 35 W CA -0.409 56.926 57.345 -0.017 0.000 1.250 35 W CB 0.814 30.262 29.460 -0.020 0.000 1.257 35 W HN 0.266 nan 8.180 nan 0.000 0.554 36 V N 9.373 129.037 119.914 -0.417 0.000 2.325 36 V HA 0.306 4.427 4.120 0.002 0.000 0.280 36 V C 1.107 176.759 176.094 -0.736 0.000 1.016 36 V CA -0.199 61.782 62.300 -0.532 0.000 0.818 36 V CB 0.234 31.926 31.823 -0.218 0.000 1.019 36 V HN 0.845 nan 8.190 nan 0.000 0.434 37 A N 3.564 125.722 122.820 -1.102 0.000 1.927 37 A HA -0.172 4.149 4.320 0.002 0.000 0.220 37 A C 2.243 179.765 177.584 -0.102 0.000 1.185 37 A CA 2.661 54.290 52.037 -0.681 0.000 0.639 37 A CB -0.385 18.285 19.000 -0.550 0.000 0.820 37 A HN 0.686 nan 8.150 nan 0.000 0.451 38 S N -0.823 114.829 115.700 -0.080 0.000 2.507 38 S HA -0.022 4.449 4.470 0.002 0.000 0.235 38 S C 1.504 176.222 174.600 0.196 0.000 0.988 38 S CA 0.949 59.226 58.200 0.128 0.000 0.944 38 S CB -0.031 63.190 63.200 0.034 0.000 0.762 38 S HN 0.512 nan 8.310 nan 0.000 0.526 39 K N 0.159 120.547 120.400 -0.020 0.000 2.358 39 K HA 0.223 4.545 4.320 0.002 0.000 0.197 39 K C 1.068 177.436 176.600 -0.386 0.000 1.025 39 K CA 0.449 56.692 56.287 -0.073 0.000 1.104 39 K CB 0.271 32.733 32.500 -0.062 0.000 0.855 39 K HN 0.319 nan 8.250 nan 0.000 0.531 40 G N 4.066 112.439 108.800 -0.711 0.000 2.323 40 G HA2 -0.271 3.690 3.960 0.002 0.000 0.292 40 G HA3 -0.271 3.690 3.960 0.002 0.000 0.292 40 G C 0.175 174.883 174.900 -0.320 0.000 1.040 40 G CA 0.726 45.180 45.100 -1.077 0.000 0.942 40 G HN 0.471 nan 8.290 nan 0.000 0.506 41 N N -0.538 118.141 118.700 -0.036 0.000 2.273 41 N HA 0.229 4.970 4.740 0.002 0.000 0.231 41 N C 1.598 177.215 175.510 0.178 0.000 1.134 41 N CA 0.131 53.212 53.050 0.053 0.000 0.856 41 N CB 0.216 38.724 38.487 0.036 0.000 1.068 41 N HN 0.415 nan 8.380 nan 0.000 0.510 42 L N 0.770 122.138 121.223 0.241 0.000 2.046 42 L HA 0.100 4.441 4.340 0.002 0.000 0.208 42 L C 2.099 179.016 176.870 0.078 0.000 1.077 42 L CA 1.775 56.666 54.840 0.085 0.000 0.747 42 L CB -0.802 41.063 42.059 -0.323 0.000 0.896 42 L HN 0.276 nan 8.230 nan 0.000 0.432 43 A N -1.314 121.588 122.820 0.137 0.000 2.119 43 A HA -0.116 4.205 4.320 0.002 0.000 0.217 43 A C 1.834 179.439 177.584 0.036 0.000 1.153 43 A CA 1.333 53.418 52.037 0.080 0.000 0.692 43 A CB -0.593 18.429 19.000 0.037 0.000 0.799 43 A HN 0.534 nan 8.150 nan 0.000 0.458 44 D N -0.244 120.182 120.400 0.043 0.000 2.149 44 D HA -0.090 4.552 4.640 0.002 0.000 0.201 44 D C 2.042 178.362 176.300 0.033 0.000 0.972 44 D CA 1.909 55.926 54.000 0.029 0.000 0.835 44 D CB -0.146 40.671 40.800 0.028 0.000 0.966 44 D HN 0.497 nan 8.370 nan 0.000 0.476 45 V N -2.420 117.525 119.914 0.051 0.000 3.565 45 V HA 0.548 4.670 4.120 0.002 0.000 0.260 45 V C 0.785 176.896 176.094 0.029 0.000 1.231 45 V CA 0.453 62.782 62.300 0.048 0.000 1.100 45 V CB 0.151 32.023 31.823 0.081 0.000 0.807 45 V HN 0.061 nan 8.190 nan 0.000 0.454 46 A N 1.124 123.953 122.820 0.015 0.000 3.266 46 A HA 0.746 5.067 4.320 0.002 0.000 0.310 46 A C -2.981 174.592 177.584 -0.019 0.000 1.066 46 A CA -1.182 50.848 52.037 -0.012 0.000 0.839 46 A CB 0.177 19.154 19.000 -0.039 0.000 1.192 46 A HN 0.347 nan 8.150 nan 0.000 0.496 47 P HA 0.306 nan 4.420 nan 0.000 0.264 47 P C 1.228 178.505 177.300 -0.038 0.000 1.193 47 P CA 2.102 65.190 63.100 -0.020 0.000 0.763 47 P CB 0.854 32.541 31.700 -0.021 0.000 0.810 48 G N 1.276 110.048 108.800 -0.045 0.000 2.179 48 G HA2 -0.208 3.753 3.960 0.002 0.000 0.260 48 G HA3 -0.208 3.753 3.960 0.002 0.000 0.260 48 G C 0.113 174.952 174.900 -0.102 0.000 0.977 48 G CA -0.093 44.964 45.100 -0.072 0.000 0.641 48 G HN 0.499 nan 8.290 nan 0.000 0.533 49 K N 0.664 121.010 120.400 -0.091 0.000 2.098 49 K HA 0.752 5.074 4.320 0.002 0.000 0.258 49 K C -0.099 176.395 176.600 -0.177 0.000 0.973 49 K CA -0.308 55.882 56.287 -0.162 0.000 0.898 49 K CB 1.721 34.136 32.500 -0.141 0.000 1.057 49 K HN 0.166 nan 8.250 nan 0.000 0.447 50 S N 1.072 116.566 115.700 -0.344 0.000 2.568 50 S HA 0.471 4.942 4.470 0.002 0.000 0.293 50 S C -0.023 174.406 174.600 -0.285 0.000 1.089 50 S CA -0.881 57.096 58.200 -0.371 0.000 0.945 50 S CB 1.142 64.088 63.200 -0.423 0.000 1.077 50 S HN 0.315 nan 8.310 nan 0.000 0.485 51 I N 2.568 122.950 120.570 -0.314 0.000 2.598 51 I HA 0.467 4.639 4.170 0.002 0.000 0.284 51 I C 0.928 177.121 176.117 0.126 0.000 1.140 51 I CA 0.698 61.889 61.300 -0.182 0.000 1.420 51 I CB -0.473 37.327 38.000 -0.333 0.000 1.387 51 I HN 0.833 nan 8.210 nan 0.000 0.553 52 G N 2.806 111.725 108.800 0.197 0.000 2.616 52 G HA2 0.527 4.488 3.960 0.002 0.000 0.294 52 G HA3 0.527 4.488 3.960 0.002 0.000 0.294 52 G C -0.053 174.936 174.900 0.148 0.000 1.489 52 G CA 0.101 45.319 45.100 0.197 0.000 0.836 52 G HN 0.942 nan 8.290 nan 0.000 0.527 53 G N -0.194 108.703 108.800 0.161 0.000 2.192 53 G HA2 -0.167 3.794 3.960 0.002 0.000 0.193 53 G HA3 -0.167 3.794 3.960 0.002 0.000 0.193 53 G C -0.132 174.844 174.900 0.128 0.000 0.999 53 G CA 0.284 45.496 45.100 0.187 0.000 0.659 53 G HN 0.768 nan 8.290 nan 0.000 0.503 54 D N 0.995 121.465 120.400 0.116 0.000 2.313 54 D HA 0.393 5.034 4.640 0.002 0.000 0.247 54 D C 1.076 177.426 176.300 0.082 0.000 1.094 54 D CA -0.258 53.801 54.000 0.098 0.000 0.925 54 D CB 1.024 41.895 40.800 0.118 0.000 1.188 54 D HN 0.048 nan 8.370 nan 0.000 0.430 55 I N 1.715 122.323 120.570 0.064 0.000 2.618 55 I HA -0.024 4.147 4.170 0.002 0.000 0.284 55 I C 0.250 176.441 176.117 0.123 0.000 1.146 55 I CA 0.158 61.493 61.300 0.058 0.000 1.425 55 I CB -0.432 37.580 38.000 0.019 0.000 1.383 55 I HN 0.209 nan 8.210 nan 0.000 0.562 56 F N 5.834 125.777 119.950 -0.011 0.000 2.411 56 F HA 0.233 4.762 4.527 0.002 0.000 0.352 56 F C 1.327 177.104 175.800 -0.039 0.000 1.123 56 F CA -0.571 57.410 58.000 -0.032 0.000 1.044 56 F CB 1.547 40.536 39.000 -0.018 0.000 1.135 56 F HN 0.551 nan 8.300 nan 0.000 0.461 57 S N 3.221 118.507 115.700 -0.690 0.000 2.461 57 S HA -0.060 4.411 4.470 0.002 0.000 0.228 57 S C 0.912 175.189 174.600 -0.538 0.000 1.005 57 S CA 0.819 58.740 58.200 -0.465 0.000 0.942 57 S CB -0.593 62.386 63.200 -0.370 0.000 0.776 57 S HN 0.857 nan 8.310 nan 0.000 0.514 58 N N 1.609 119.663 118.700 -1.076 0.000 2.740 58 N HA -0.213 4.528 4.740 0.002 0.000 0.248 58 N C 0.688 176.005 175.510 -0.322 0.000 1.062 58 N CA 0.858 53.575 53.050 -0.555 0.000 0.704 58 N CB -1.579 36.740 38.487 -0.280 0.000 0.968 58 N HN 0.684 nan 8.380 nan 0.000 0.547 59 R N 0.124 120.414 120.500 -0.350 0.000 2.117 59 R HA -0.171 4.170 4.340 0.002 0.000 0.243 59 R C 0.810 177.044 176.300 -0.109 0.000 1.143 59 R CA 2.002 57.985 56.100 -0.196 0.000 0.968 59 R CB -0.012 30.177 30.300 -0.185 0.000 0.863 59 R HN 0.467 nan 8.270 nan 0.000 0.444 60 E N -1.331 118.826 120.200 -0.073 0.000 2.479 60 E HA 0.128 4.479 4.350 0.002 0.000 0.193 60 E C 0.593 177.182 176.600 -0.018 0.000 1.049 60 E CA 0.549 56.939 56.400 -0.017 0.000 0.870 60 E CB 0.762 30.486 29.700 0.040 0.000 0.944 60 E HN 0.603 nan 8.360 nan 0.000 0.492 61 G N 1.448 110.215 108.800 -0.055 0.000 2.198 61 G HA2 -0.401 3.561 3.960 0.002 0.000 0.260 61 G HA3 -0.401 3.561 3.960 0.002 0.000 0.260 61 G C 0.847 175.706 174.900 -0.068 0.000 1.025 61 G CA 0.860 45.923 45.100 -0.063 0.000 0.769 61 G HN 0.290 nan 8.290 nan 0.000 0.507 62 K N -1.063 119.300 120.400 -0.061 0.000 2.228 62 K HA 0.235 4.556 4.320 0.002 0.000 0.202 62 K C 1.328 177.788 176.600 -0.234 0.000 1.051 62 K CA 0.425 56.695 56.287 -0.028 0.000 0.960 62 K CB 0.096 32.717 32.500 0.202 0.000 0.743 62 K HN 0.478 nan 8.250 nan 0.000 0.458 63 L N 2.440 123.344 121.223 -0.531 0.000 2.379 63 L HA 0.250 4.591 4.340 0.002 0.000 0.269 63 L C -2.183 174.446 176.870 -0.400 0.000 1.084 63 L CA -2.474 51.846 54.840 -0.867 0.000 0.802 63 L CB 0.413 41.407 42.059 -1.775 0.000 1.175 63 L HN -0.081 nan 8.230 nan 0.000 0.448 64 P HA 0.061 nan 4.420 nan 0.000 0.267 64 P C -0.282 177.146 177.300 0.212 0.000 1.209 64 P CA -0.097 63.038 63.100 0.058 0.000 0.763 64 P CB 0.616 32.401 31.700 0.142 0.000 0.816 65 G N 2.653 111.526 108.800 0.122 0.000 2.377 65 G HA2 0.540 4.501 3.960 0.002 0.000 0.299 65 G HA3 0.540 4.501 3.960 0.002 0.000 0.299 65 G C -0.899 174.044 174.900 0.071 0.000 1.150 65 G CA -0.433 44.744 45.100 0.127 0.000 0.847 65 G HN 0.548 nan 8.290 nan 0.000 0.501 66 K N 0.833 121.255 120.400 0.036 0.000 2.527 66 K HA 0.426 4.747 4.320 0.002 0.000 0.260 66 K C -0.340 176.241 176.600 -0.030 0.000 0.937 66 K CA -0.612 55.671 56.287 -0.007 0.000 0.826 66 K CB 1.858 34.341 32.500 -0.029 0.000 1.359 66 K HN 0.451 nan 8.250 nan 0.000 0.434 67 S N 1.038 116.721 115.700 -0.029 0.000 2.544 67 S HA 0.271 4.742 4.470 0.002 0.000 0.290 67 S C 0.931 175.496 174.600 -0.059 0.000 1.276 67 S CA 1.562 59.740 58.200 -0.037 0.000 1.075 67 S CB 0.440 63.623 63.200 -0.029 0.000 0.849 67 S HN 0.926 nan 8.310 nan 0.000 0.494 68 G N 3.171 111.930 108.800 -0.068 0.000 2.159 68 G HA2 -0.267 3.694 3.960 0.002 0.000 0.256 68 G HA3 -0.267 3.694 3.960 0.002 0.000 0.256 68 G C 0.075 174.890 174.900 -0.142 0.000 0.977 68 G CA 0.325 45.370 45.100 -0.091 0.000 0.652 68 G HN 0.729 nan 8.290 nan 0.000 0.531 69 R N 0.879 121.284 120.500 -0.157 0.000 2.221 69 R HA 0.534 4.876 4.340 0.002 0.000 0.327 69 R C -0.578 175.559 176.300 -0.271 0.000 1.033 69 R CA -0.032 55.906 56.100 -0.271 0.000 0.887 69 R CB 0.534 30.655 30.300 -0.299 0.000 1.057 69 R HN 0.091 nan 8.270 nan 0.000 0.455 70 T N 4.467 118.813 114.554 -0.347 0.000 2.824 70 T HA 0.298 4.649 4.350 0.002 0.000 0.280 70 T C -1.051 173.394 174.700 -0.424 0.000 0.995 70 T CA -0.241 61.696 62.100 -0.271 0.000 1.009 70 T CB 0.555 69.301 68.868 -0.203 0.000 0.955 70 T HN 0.473 nan 8.240 nan 0.000 0.452 71 W N 2.327 123.532 121.300 -0.160 0.000 2.496 71 W HA 0.632 5.292 4.660 0.001 0.000 0.327 71 W C 0.646 177.039 176.519 -0.210 0.000 1.086 71 W CA -0.889 56.349 57.345 -0.179 0.000 1.222 71 W CB 1.074 30.504 29.460 -0.050 0.000 1.304 71 W HN 0.333 nan 8.180 nan 0.000 0.547 72 R N 1.413 121.786 120.500 -0.212 0.000 2.854 72 R HA 0.482 4.823 4.340 0.002 0.000 0.271 72 R C -0.610 175.544 176.300 -0.244 0.000 0.994 72 R CA -1.136 54.767 56.100 -0.328 0.000 0.945 72 R CB 2.428 32.328 30.300 -0.666 0.000 1.194 72 R HN 0.598 nan 8.270 nan 0.000 0.476 73 E N 0.418 120.628 120.200 0.017 0.000 2.320 73 E HA 0.811 5.162 4.350 0.002 0.000 0.264 73 E C -1.498 175.240 176.600 0.229 0.000 0.923 73 E CA -1.256 55.239 56.400 0.159 0.000 0.796 73 E CB 2.154 31.981 29.700 0.212 0.000 1.262 73 E HN 0.543 nan 8.360 nan 0.000 0.428 74 A N 1.547 124.492 122.820 0.208 0.000 2.549 74 A HA 0.458 4.779 4.320 0.002 0.000 0.297 74 A C -1.571 176.091 177.584 0.130 0.000 1.061 74 A CA -0.964 51.140 52.037 0.111 0.000 0.690 74 A CB 1.429 20.324 19.000 -0.175 0.000 1.287 74 A HN 0.624 nan 8.150 nan 0.000 0.402 75 D N 1.137 121.647 120.400 0.183 0.000 2.382 75 D HA 0.473 5.114 4.640 0.002 0.000 0.245 75 D C -0.075 176.299 176.300 0.123 0.000 1.120 75 D CA 0.520 54.583 54.000 0.104 0.000 0.890 75 D CB 0.666 41.477 40.800 0.018 0.000 1.201 75 D HN 0.266 nan 8.370 nan 0.000 0.433 76 I N 2.398 122.946 120.570 -0.037 0.000 2.569 76 I HA 0.213 4.384 4.170 0.002 0.000 0.296 76 I C 0.444 176.455 176.117 -0.177 0.000 1.028 76 I CA -0.638 60.537 61.300 -0.208 0.000 1.082 76 I CB 1.428 39.013 38.000 -0.693 0.000 1.264 76 I HN 0.356 nan 8.210 nan 0.000 0.429 77 N N 2.647 121.247 118.700 -0.166 0.000 2.782 77 N HA -0.291 4.450 4.740 0.002 0.000 0.251 77 N C -0.446 175.040 175.510 -0.040 0.000 1.101 77 N CA 0.720 53.703 53.050 -0.110 0.000 0.764 77 N CB -1.734 36.685 38.487 -0.113 0.000 1.122 77 N HN 0.658 nan 8.380 nan 0.000 0.561 78 Y N 1.313 121.542 120.300 -0.118 0.000 2.319 78 Y HA 0.378 4.929 4.550 0.003 0.000 0.328 78 Y C 1.846 177.684 175.900 -0.104 0.000 1.133 78 Y CA 1.103 59.144 58.100 -0.098 0.000 1.265 78 Y CB 0.774 39.168 38.460 -0.109 0.000 1.218 78 Y HN 0.190 nan 8.280 nan 0.000 0.508 79 T N -0.399 113.602 114.554 -0.921 0.000 3.174 79 T HA 0.339 4.690 4.350 0.002 0.000 0.252 79 T C 0.058 174.219 174.700 -0.898 0.000 0.984 79 T CA 0.446 62.136 62.100 -0.683 0.000 1.113 79 T CB -0.329 68.328 68.868 -0.352 0.000 1.088 79 T HN 0.657 nan 8.240 nan 0.000 0.442 80 S N -0.628 114.498 115.700 -0.958 0.000 2.611 80 S HA 0.694 5.165 4.470 0.002 0.000 0.268 80 S C 0.220 174.687 174.600 -0.221 0.000 1.156 80 S CA -0.167 57.734 58.200 -0.498 0.000 0.817 80 S CB 1.230 64.303 63.200 -0.211 0.000 1.122 80 S HN 1.765 nan 8.310 nan 0.000 0.466 81 G N 0.477 109.296 108.800 0.031 0.000 2.568 81 G HA2 -0.008 3.953 3.960 0.002 0.000 0.222 81 G HA3 -0.008 3.953 3.960 0.002 0.000 0.222 81 G C -0.653 174.352 174.900 0.176 0.000 1.321 81 G CA -0.402 44.739 45.100 0.068 0.000 0.893 81 G HN 1.122 nan 8.290 nan 0.000 0.569 82 F N 1.897 121.996 119.950 0.249 0.000 2.545 82 F HA 0.423 4.951 4.527 0.001 0.000 0.348 82 F C 1.892 177.889 175.800 0.329 0.000 1.163 82 F CA 0.308 58.469 58.000 0.269 0.000 1.331 82 F CB 0.447 39.561 39.000 0.190 0.000 1.138 82 F HN 0.461 nan 8.300 nan 0.000 0.602 83 R N 1.976 122.739 120.500 0.439 0.000 2.679 83 R HA 0.035 4.376 4.340 0.002 0.000 0.268 83 R C 0.219 176.695 176.300 0.292 0.000 1.044 83 R CA -0.359 55.909 56.100 0.280 0.000 1.105 83 R CB 0.071 30.456 30.300 0.140 0.000 0.989 83 R HN 0.693 nan 8.270 nan 0.000 0.447 84 N N -0.110 118.721 118.700 0.218 0.000 2.460 84 N HA 0.006 4.747 4.740 0.002 0.000 0.296 84 N C 0.328 175.804 175.510 -0.056 0.000 1.319 84 N CA -0.287 52.840 53.050 0.127 0.000 0.945 84 N CB 0.104 38.653 38.487 0.103 0.000 1.096 84 N HN 0.465 nan 8.380 nan 0.000 0.538 85 S N -3.264 112.372 115.700 -0.106 0.000 2.539 85 S HA 0.217 4.688 4.470 0.002 0.000 0.221 85 S C -0.739 173.691 174.600 -0.284 0.000 0.987 85 S CA -0.585 57.420 58.200 -0.324 0.000 0.929 85 S CB -0.402 62.771 63.200 -0.045 0.000 0.832 85 S HN 0.447 nan 8.310 nan 0.000 0.492 86 D N 2.744 123.060 120.400 -0.140 0.000 2.232 86 D HA 0.492 5.133 4.640 0.002 0.000 0.242 86 D C 0.014 176.275 176.300 -0.065 0.000 1.093 86 D CA -0.130 53.856 54.000 -0.022 0.000 0.845 86 D CB 0.961 41.781 40.800 0.033 0.000 1.124 86 D HN 0.207 nan 8.370 nan 0.000 0.467 87 R N 1.611 122.124 120.500 0.022 0.000 2.698 87 R HA 0.530 4.871 4.340 0.002 0.000 0.275 87 R C -0.617 175.849 176.300 0.277 0.000 1.001 87 R CA -0.887 55.242 56.100 0.049 0.000 0.896 87 R CB 2.228 32.464 30.300 -0.106 0.000 1.218 87 R HN 0.427 nan 8.270 nan 0.000 0.462 88 I N 2.363 123.092 120.570 0.265 0.000 2.392 88 I HA 0.306 4.477 4.170 0.002 0.000 0.295 88 I C -0.849 175.468 176.117 0.334 0.000 0.985 88 I CA -0.843 60.670 61.300 0.355 0.000 1.221 88 I CB 0.881 39.079 38.000 0.330 0.000 1.366 88 I HN 0.252 nan 8.210 nan 0.000 0.467 89 L N 8.576 130.010 121.223 0.351 0.000 2.313 89 L HA 0.442 4.783 4.340 0.002 0.000 0.283 89 L C -1.124 176.106 176.870 0.600 0.000 1.013 89 L CA -0.670 54.354 54.840 0.307 0.000 0.816 89 L CB 1.222 43.247 42.059 -0.056 0.000 1.236 89 L HN 0.586 nan 8.230 nan 0.000 0.419 90 Y N 0.634 121.198 120.300 0.440 0.000 2.442 90 Y HA 0.689 5.240 4.550 0.002 0.000 0.344 90 Y C -0.003 175.889 175.900 -0.013 0.000 0.976 90 Y CA -1.304 56.983 58.100 0.312 0.000 1.040 90 Y CB 1.252 39.871 38.460 0.265 0.000 1.228 90 Y HN 0.556 nan 8.280 nan 0.000 0.451 91 S N 0.589 116.025 115.700 -0.440 0.000 2.730 91 S HA 0.336 4.807 4.470 0.002 0.000 0.284 91 S C 0.823 174.929 174.600 -0.823 0.000 1.153 91 S CA -0.156 57.447 58.200 -0.995 0.000 0.995 91 S CB 1.163 63.427 63.200 -1.561 0.000 1.058 91 S HN 0.993 nan 8.310 nan 0.000 0.552 92 S N 0.046 115.250 115.700 -0.828 0.000 2.469 92 S HA -0.109 4.362 4.470 0.002 0.000 0.238 92 S C 0.719 174.691 174.600 -1.048 0.000 0.998 92 S CA 0.940 58.613 58.200 -0.879 0.000 0.957 92 S CB -0.767 62.113 63.200 -0.534 0.000 0.764 92 S HN 0.891 nan 8.310 nan 0.000 0.514 93 D N -1.097 118.839 120.400 -0.774 0.000 2.402 93 D HA 0.072 4.714 4.640 0.002 0.000 0.216 93 D C -0.200 175.963 176.300 -0.228 0.000 1.128 93 D CA -0.680 53.023 54.000 -0.495 0.000 0.833 93 D CB -1.175 39.478 40.800 -0.245 0.000 0.971 93 D HN 0.624 nan 8.370 nan 0.000 0.503 94 W N 0.356 121.620 121.300 -0.059 0.000 3.382 94 W HA -0.219 4.442 4.660 0.002 0.000 0.323 94 W C -0.445 176.108 176.519 0.058 0.000 1.237 94 W CA -0.609 56.757 57.345 0.035 0.000 0.652 94 W CB -2.342 27.152 29.460 0.057 0.000 2.310 94 W HN 0.005 nan 8.180 nan 0.000 1.304 95 L N 2.290 123.606 121.223 0.155 0.000 2.456 95 L HA 0.307 4.648 4.340 0.002 0.000 0.272 95 L C 0.967 178.088 176.870 0.418 0.000 1.189 95 L CA -0.205 54.799 54.840 0.274 0.000 0.846 95 L CB 0.082 42.349 42.059 0.347 0.000 1.111 95 L HN -0.086 nan 8.230 nan 0.000 0.475 96 I N 2.753 123.580 120.570 0.429 0.000 2.447 96 I HA 0.371 4.542 4.170 0.002 0.000 0.287 96 I C -0.650 175.674 176.117 0.346 0.000 1.023 96 I CA -0.454 61.114 61.300 0.447 0.000 1.083 96 I CB 1.420 39.599 38.000 0.298 0.000 1.245 96 I HN 0.425 nan 8.210 nan 0.000 0.434 97 Y N 4.620 125.088 120.300 0.280 0.000 2.587 97 Y HA 0.577 5.128 4.550 0.002 0.000 0.337 97 Y C 0.258 176.262 175.900 0.175 0.000 1.065 97 Y CA -0.861 57.338 58.100 0.166 0.000 1.126 97 Y CB 2.091 40.573 38.460 0.037 0.000 1.279 97 Y HN 0.473 nan 8.280 nan 0.000 0.489 98 K N -0.540 120.006 120.400 0.244 0.000 2.385 98 K HA 0.791 5.112 4.320 0.002 0.000 0.248 98 K C -1.313 175.374 176.600 0.145 0.000 0.955 98 K CA -0.859 55.513 56.287 0.141 0.000 0.816 98 K CB 2.371 34.674 32.500 -0.329 0.000 1.250 98 K HN 0.561 nan 8.250 nan 0.000 0.434 99 T N -0.010 114.595 114.554 0.085 0.000 2.893 99 T HA 0.316 4.667 4.350 0.002 0.000 0.293 99 T C 0.010 174.660 174.700 -0.083 0.000 1.027 99 T CA -0.411 61.599 62.100 -0.150 0.000 0.988 99 T CB 1.462 70.050 68.868 -0.466 0.000 1.043 99 T HN 0.782 nan 8.240 nan 0.000 0.461 100 T N -0.230 114.255 114.554 -0.115 0.000 3.084 100 T HA 0.256 4.607 4.350 0.002 0.000 0.270 100 T C 0.098 174.752 174.700 -0.076 0.000 1.008 100 T CA -0.051 62.026 62.100 -0.038 0.000 0.900 100 T CB -0.120 68.746 68.868 -0.003 0.000 1.084 100 T HN 0.640 nan 8.240 nan 0.000 0.538 101 D N -0.430 119.888 120.400 -0.136 0.000 2.819 101 D HA 0.156 4.797 4.640 0.002 0.000 0.326 101 D C -0.073 176.217 176.300 -0.017 0.000 1.408 101 D CA -0.775 53.187 54.000 -0.064 0.000 0.811 101 D CB -1.219 39.542 40.800 -0.064 0.000 1.148 101 D HN 0.419 nan 8.370 nan 0.000 0.457 102 H N -0.079 118.864 119.070 -0.213 0.000 2.819 102 H HA -0.250 4.307 4.556 0.002 0.000 0.323 102 H C -0.532 174.741 175.328 -0.093 0.000 1.243 102 H CA 0.796 56.709 56.048 -0.224 0.000 1.163 102 H CB -1.925 27.836 29.762 -0.002 0.000 1.493 102 H HN 0.300 nan 8.280 nan 0.000 0.434 103 Y N -3.540 116.688 120.300 -0.121 0.000 4.668 103 Y HA -0.410 4.142 4.550 0.003 0.000 0.234 103 Y C 1.713 177.433 175.900 -0.299 0.000 1.056 103 Y CA 1.201 59.150 58.100 -0.252 0.000 2.025 103 Y CB -1.978 36.607 38.460 0.208 0.000 1.613 103 Y HN 0.602 nan 8.280 nan 0.000 0.653 104 Q N 0.144 119.848 119.800 -0.161 0.000 2.089 104 Q HA 0.012 4.353 4.340 0.002 0.000 0.195 104 Q C 1.145 177.019 176.000 -0.210 0.000 0.963 104 Q CA 1.662 57.409 55.803 -0.094 0.000 0.834 104 Q CB 0.310 29.026 28.738 -0.036 0.000 0.906 104 Q HN 0.615 nan 8.270 nan 0.000 0.452 105 T N -2.148 112.180 114.554 -0.377 0.000 2.906 105 T HA 0.646 4.997 4.350 0.002 0.000 0.295 105 T C -0.810 173.538 174.700 -0.586 0.000 1.075 105 T CA -0.789 61.119 62.100 -0.320 0.000 1.005 105 T CB 1.371 70.166 68.868 -0.123 0.000 1.136 105 T HN -0.065 nan 8.240 nan 0.000 0.498 106 F N -0.069 119.895 119.950 0.023 0.000 2.577 106 F HA 0.702 5.231 4.527 0.002 0.000 0.318 106 F C 0.319 176.181 175.800 0.102 0.000 1.065 106 F CA -0.724 57.310 58.000 0.056 0.000 0.929 106 F CB 2.882 41.913 39.000 0.052 0.000 1.237 106 F HN 0.653 nan 8.300 nan 0.000 0.468 107 T N 1.228 115.943 114.554 0.268 0.000 2.881 107 T HA 0.272 4.624 4.350 0.002 0.000 0.290 107 T C -0.795 173.827 174.700 -0.131 0.000 1.000 107 T CA -0.992 61.156 62.100 0.080 0.000 0.978 107 T CB 1.745 70.586 68.868 -0.045 0.000 0.997 107 T HN 0.491 nan 8.240 nan 0.000 0.443 108 K N 2.938 123.072 120.400 -0.444 0.000 2.412 108 K HA 0.287 4.608 4.320 0.002 0.000 0.281 108 K C 0.743 177.117 176.600 -0.377 0.000 1.027 108 K CA -0.098 55.656 56.287 -0.890 0.000 0.989 108 K CB 0.181 32.224 32.500 -0.763 0.000 0.935 108 K HN 0.734 nan 8.250 nan 0.000 0.475 109 I N 0.156 120.562 120.570 -0.273 0.000 4.526 109 I HA 0.286 4.457 4.170 0.002 0.000 0.330 109 I C 0.053 176.139 176.117 -0.052 0.000 1.323 109 I CA -0.691 60.537 61.300 -0.120 0.000 1.218 109 I CB 0.429 38.386 38.000 -0.071 0.000 1.233 109 I HN 0.314 nan 8.210 nan 0.000 0.430 110 R N 0.000 120.479 120.500 -0.035 0.000 2.786 110 R HA 0.000 4.341 4.340 0.002 0.000 0.208 110 R CA 0.000 56.113 56.100 0.021 0.000 0.921 110 R CB 0.000 30.342 30.300 0.070 0.000 0.687 110 R HN 0.000 nan 8.270 nan 0.000 0.535