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 3cme_1_S DATA FIRST_RESID 1 DATA SEQUENCE SWDVIKHPHV TEKAMNDMDF QNKLQFAVDD RASKGEVADA VEEQYDVTVE DATA SEQUENCE QVNTQNTMDG EKKAVVRLSE DDDAQEVASR I 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 S HA 0.000 nan 4.470 nan 0.000 0.327 1 S C 0.000 174.585 174.600 -0.026 0.000 1.055 1 S CA 0.000 58.146 58.200 -0.089 0.000 1.107 1 S CB 0.000 63.127 63.200 -0.122 0.000 0.593 2 W N 2.648 123.951 121.300 0.005 0.000 2.260 2 W HA 0.730 5.390 4.660 0.000 0.000 0.366 2 W C -0.742 175.781 176.519 0.007 0.000 1.315 2 W CA -0.552 56.798 57.345 0.008 0.000 1.458 2 W CB 0.054 29.519 29.460 0.009 0.000 1.255 2 W HN 0.418 nan 8.180 nan 0.000 0.671 3 D N 0.508 121.131 120.400 0.371 0.000 2.350 3 D HA 0.261 4.901 4.640 0.000 0.000 0.245 3 D C 1.095 177.631 176.300 0.394 0.000 1.036 3 D CA -0.606 53.523 54.000 0.216 0.000 0.848 3 D CB 3.196 44.072 40.800 0.127 0.000 1.307 3 D HN 0.000 nan 8.370 nan 0.000 0.469 4 V N 1.504 121.574 119.914 0.260 0.000 2.222 4 V HA -0.138 3.982 4.120 0.000 0.000 0.240 4 V C 1.332 177.521 176.094 0.159 0.000 1.040 4 V CA 0.884 63.351 62.300 0.278 0.000 0.988 4 V CB -0.335 31.567 31.823 0.132 0.000 0.633 4 V HN 0.547 nan 8.190 nan 0.000 0.452 5 I N 1.330 121.945 120.570 0.075 0.000 2.680 5 I HA -0.037 4.133 4.170 0.000 0.000 0.286 5 I C 1.348 177.551 176.117 0.143 0.000 1.144 5 I CA 0.502 61.837 61.300 0.059 0.000 1.370 5 I CB -0.032 37.974 38.000 0.009 0.000 1.420 5 I HN 0.301 nan 8.210 nan 0.000 0.540 6 K N 4.790 125.285 120.400 0.158 0.000 2.020 6 K HA 0.040 4.360 4.320 0.000 0.000 0.206 6 K C -0.040 176.747 176.600 0.311 0.000 1.038 6 K CA 0.897 57.312 56.287 0.212 0.000 0.947 6 K CB 0.184 32.813 32.500 0.215 0.000 0.744 6 K HN 0.821 nan 8.250 nan 0.000 0.442 7 H N -2.843 116.354 119.070 0.212 0.000 3.094 7 H HA 0.276 4.832 4.556 0.000 0.000 0.335 7 H C -3.154 172.307 175.328 0.223 0.000 1.254 7 H CA -2.000 54.173 56.048 0.208 0.000 1.240 7 H CB 0.981 30.819 29.762 0.127 0.000 1.936 7 H HN -0.229 nan 8.280 nan 0.000 0.536 8 P HA -0.012 nan 4.420 nan 0.000 0.263 8 P C -0.478 176.793 177.300 -0.049 0.000 1.247 8 P CA 0.282 63.328 63.100 -0.089 0.000 0.876 8 P CB -0.193 31.460 31.700 -0.080 0.000 0.928 9 H N 4.438 123.372 119.070 -0.226 0.000 3.138 9 H HA 0.102 4.658 4.556 0.000 0.000 0.275 9 H C -0.707 174.555 175.328 -0.110 0.000 0.997 9 H CA 0.278 56.252 56.048 -0.122 0.000 1.460 9 H CB 0.397 30.073 29.762 -0.143 0.000 1.524 9 H HN 0.121 nan 8.280 nan 0.000 0.532 10 V N 6.907 126.587 119.914 -0.390 0.000 2.326 10 V HA 0.382 4.502 4.120 0.000 0.000 0.281 10 V C -0.484 175.403 176.094 -0.345 0.000 1.015 10 V CA 0.211 62.325 62.300 -0.309 0.000 0.823 10 V CB 1.180 32.905 31.823 -0.163 0.000 1.009 10 V HN 0.992 nan 8.190 nan 0.000 0.436 11 T N 1.522 115.885 114.554 -0.317 0.000 2.841 11 T HA 0.556 4.906 4.350 0.000 0.000 0.296 11 T C 0.682 175.307 174.700 -0.125 0.000 1.166 11 T CA -0.063 61.913 62.100 -0.207 0.000 1.007 11 T CB 1.814 70.566 68.868 -0.194 0.000 1.253 11 T HN 0.473 nan 8.240 nan 0.000 0.511 12 E N 1.324 121.469 120.200 -0.091 0.000 2.026 12 E HA -0.203 4.147 4.350 0.000 0.000 0.206 12 E C 1.905 178.450 176.600 -0.092 0.000 1.028 12 E CA 1.842 58.191 56.400 -0.086 0.000 0.845 12 E CB -0.363 29.299 29.700 -0.064 0.000 0.772 12 E HN 0.772 nan 8.360 nan 0.000 0.462 13 K N 0.553 120.919 120.400 -0.056 0.000 2.107 13 K HA -0.265 4.055 4.320 0.000 0.000 0.211 13 K C 2.147 178.711 176.600 -0.061 0.000 1.049 13 K CA 1.634 57.893 56.287 -0.047 0.000 0.927 13 K CB -0.312 32.187 32.500 -0.002 0.000 0.714 13 K HN 0.213 nan 8.250 nan 0.000 0.452 14 A N 0.955 123.747 122.820 -0.047 0.000 1.883 14 A HA -0.194 4.126 4.320 0.000 0.000 0.217 14 A C 2.111 179.628 177.584 -0.112 0.000 1.186 14 A CA 1.775 53.777 52.037 -0.058 0.000 0.624 14 A CB -0.433 18.528 19.000 -0.065 0.000 0.822 14 A HN 0.300 nan 8.150 nan 0.000 0.444 15 M N 0.345 119.863 119.600 -0.138 0.000 2.108 15 M HA -0.143 4.337 4.480 0.000 0.000 0.261 15 M C 1.725 177.887 176.300 -0.230 0.000 1.066 15 M CA 1.298 56.499 55.300 -0.164 0.000 1.107 15 M CB -1.698 30.805 32.600 -0.161 0.000 1.356 15 M HN 0.446 nan 8.290 nan 0.000 0.406 16 N N 0.885 119.410 118.700 -0.291 0.000 2.084 16 N HA -0.154 4.586 4.740 0.000 0.000 0.190 16 N C 1.216 176.571 175.510 -0.257 0.000 1.030 16 N CA 1.449 54.206 53.050 -0.487 0.000 0.849 16 N CB -0.608 37.618 38.487 -0.435 0.000 1.012 16 N HN 0.327 nan 8.380 nan 0.000 0.423 17 D N 0.456 120.786 120.400 -0.117 0.000 2.311 17 D HA -0.103 4.537 4.640 0.000 0.000 0.212 17 D C 1.840 178.125 176.300 -0.026 0.000 0.972 17 D CA 0.422 54.404 54.000 -0.031 0.000 0.887 17 D CB -0.031 40.755 40.800 -0.023 0.000 0.915 17 D HN 0.318 nan 8.370 nan 0.000 0.497 18 M N -0.180 119.376 119.600 -0.073 0.000 2.276 18 M HA -0.085 4.395 4.480 0.000 0.000 0.262 18 M C 0.854 177.148 176.300 -0.011 0.000 1.098 18 M CA 1.229 56.496 55.300 -0.054 0.000 1.167 18 M CB 0.337 32.884 32.600 -0.088 0.000 1.337 18 M HN -0.176 nan 8.290 nan 0.000 0.446 19 D N 0.178 120.554 120.400 -0.040 0.000 2.091 19 D HA -0.094 4.546 4.640 0.000 0.000 0.199 19 D C 1.885 178.378 176.300 0.322 0.000 0.980 19 D CA 1.512 55.561 54.000 0.082 0.000 0.831 19 D CB -0.469 40.329 40.800 -0.004 0.000 0.987 19 D HN 0.471 nan 8.370 nan 0.000 0.460 20 F N 0.327 120.272 119.950 -0.008 0.000 2.615 20 F HA 0.090 4.617 4.527 0.000 0.000 0.297 20 F C 1.673 177.471 175.800 -0.004 0.000 1.124 20 F CA 0.263 58.260 58.000 -0.006 0.000 1.451 20 F CB 0.355 39.352 39.000 -0.005 0.000 1.103 20 F HN -0.163 nan 8.300 nan 0.000 0.569 21 Q N -0.532 119.372 119.800 0.173 0.000 2.023 21 Q HA 0.053 4.393 4.340 0.000 0.000 0.211 21 Q C -0.291 175.744 176.000 0.058 0.000 0.787 21 Q CA -0.175 55.686 55.803 0.097 0.000 1.035 21 Q CB 0.532 29.319 28.738 0.083 0.000 1.221 21 Q HN 0.152 nan 8.270 nan 0.000 0.443 22 N N 1.824 120.557 118.700 0.054 0.000 2.696 22 N HA -0.194 4.546 4.740 0.000 0.000 0.249 22 N C -1.330 174.193 175.510 0.022 0.000 1.090 22 N CA 1.083 54.153 53.050 0.034 0.000 0.716 22 N CB -0.344 38.164 38.487 0.035 0.000 1.020 22 N HN 0.199 nan 8.380 nan 0.000 0.548 23 K N 0.157 120.565 120.400 0.013 0.000 2.221 23 K HA 0.524 4.844 4.320 0.000 0.000 0.258 23 K C -0.278 176.302 176.600 -0.033 0.000 0.944 23 K CA -0.686 55.605 56.287 0.006 0.000 0.823 23 K CB 1.470 33.977 32.500 0.012 0.000 1.113 23 K HN 0.059 nan 8.250 nan 0.000 0.431 24 L N 2.263 123.466 121.223 -0.034 0.000 2.330 24 L HA 0.426 4.766 4.340 0.000 0.000 0.271 24 L C -0.286 176.481 176.870 -0.172 0.000 1.013 24 L CA -0.923 53.814 54.840 -0.172 0.000 0.816 24 L CB 1.701 43.627 42.059 -0.221 0.000 1.287 24 L HN 0.452 nan 8.230 nan 0.000 0.435 25 Q N 1.681 121.267 119.800 -0.357 0.000 2.353 25 Q HA 0.633 4.973 4.340 0.000 0.000 0.268 25 Q C -1.655 174.093 176.000 -0.419 0.000 1.045 25 Q CA -0.542 55.149 55.803 -0.188 0.000 0.811 25 Q CB 2.725 31.445 28.738 -0.029 0.000 1.305 25 Q HN 0.314 nan 8.270 nan 0.000 0.447 26 F N 0.181 120.102 119.950 -0.050 0.000 2.603 26 F HA 0.716 5.243 4.527 0.000 0.000 0.317 26 F C -0.168 175.550 175.800 -0.137 0.000 1.066 26 F CA -1.142 56.809 58.000 -0.082 0.000 0.941 26 F CB 1.524 40.482 39.000 -0.071 0.000 1.291 26 F HN 0.533 nan 8.300 nan 0.000 0.472 27 A N 1.379 124.159 122.820 -0.066 0.000 2.301 27 A HA 0.842 5.162 4.320 0.000 0.000 0.312 27 A C -0.701 176.860 177.584 -0.039 0.000 1.182 27 A CA -0.479 51.459 52.037 -0.164 0.000 0.826 27 A CB 0.734 19.447 19.000 -0.478 0.000 1.134 27 A HN 1.009 nan 8.150 nan 0.000 0.501 28 V N -0.606 119.305 119.914 -0.005 0.000 3.167 28 V HA 0.570 4.690 4.120 0.000 0.000 0.310 28 V C -0.490 175.603 176.094 -0.002 0.000 1.207 28 V CA -1.081 61.235 62.300 0.028 0.000 1.059 28 V CB 1.684 33.526 31.823 0.033 0.000 1.079 28 V HN 0.763 nan 8.190 nan 0.000 0.446 29 D N 2.063 122.466 120.400 0.005 0.000 2.371 29 D HA 0.062 4.702 4.640 0.000 0.000 0.256 29 D C 0.827 176.980 176.300 -0.246 0.000 1.193 29 D CA 0.433 54.341 54.000 -0.153 0.000 0.881 29 D CB 1.317 41.971 40.800 -0.244 0.000 1.143 29 D HN 0.855 nan 8.370 nan 0.000 0.473 30 D N 3.318 123.574 120.400 -0.240 0.000 2.403 30 D HA -0.167 4.473 4.640 0.000 0.000 0.227 30 D C 0.826 176.974 176.300 -0.252 0.000 0.995 30 D CA 0.370 54.251 54.000 -0.198 0.000 0.928 30 D CB 0.051 40.763 40.800 -0.147 0.000 0.887 30 D HN 0.439 nan 8.370 nan 0.000 0.529 31 R N 0.121 120.340 120.500 -0.468 0.000 2.312 31 R HA 0.333 4.673 4.340 0.000 0.000 0.205 31 R C 1.051 177.255 176.300 -0.160 0.000 0.904 31 R CA -0.024 55.829 56.100 -0.411 0.000 1.052 31 R CB 0.486 30.350 30.300 -0.726 0.000 1.014 31 R HN 0.079 nan 8.270 nan 0.000 0.503 32 A N 1.526 124.281 122.820 -0.108 0.000 2.313 32 A HA 0.407 4.727 4.320 0.000 0.000 0.261 32 A C 0.398 178.032 177.584 0.083 0.000 1.090 32 A CA -0.324 51.822 52.037 0.183 0.000 0.807 32 A CB 0.580 19.716 19.000 0.227 0.000 1.055 32 A HN 0.271 nan 8.150 nan 0.000 0.492 33 S N -0.317 115.441 115.700 0.096 0.000 2.726 33 S HA 0.463 4.933 4.470 0.000 0.000 0.308 33 S C 0.560 175.182 174.600 0.036 0.000 1.115 33 S CA -0.648 57.583 58.200 0.050 0.000 0.965 33 S CB 1.365 64.594 63.200 0.049 0.000 1.145 33 S HN 0.615 nan 8.310 nan 0.000 0.532 34 K N 0.401 120.814 120.400 0.021 0.000 2.063 34 K HA -0.066 4.254 4.320 0.000 0.000 0.208 34 K C 2.200 178.807 176.600 0.012 0.000 1.048 34 K CA 1.536 57.831 56.287 0.013 0.000 0.928 34 K CB -0.975 31.531 32.500 0.009 0.000 0.713 34 K HN 0.782 nan 8.250 nan 0.000 0.442 35 G N 1.745 110.554 108.800 0.016 0.000 2.446 35 G HA2 -0.281 3.679 3.960 0.000 0.000 0.217 35 G HA3 -0.281 3.679 3.960 0.000 0.000 0.217 35 G C 1.193 176.099 174.900 0.011 0.000 1.168 35 G CA 0.888 45.995 45.100 0.012 0.000 0.771 35 G HN 0.367 nan 8.290 nan 0.000 0.551 36 E N -0.030 120.186 120.200 0.027 0.000 2.150 36 E HA -0.048 4.302 4.350 0.000 0.000 0.193 36 E C 2.693 179.302 176.600 0.015 0.000 0.985 36 E CA 0.808 57.227 56.400 0.030 0.000 0.814 36 E CB -0.070 29.680 29.700 0.083 0.000 0.752 36 E HN 0.346 nan 8.360 nan 0.000 0.466 37 V N 1.544 121.465 119.914 0.012 0.000 2.379 37 V HA -0.227 3.893 4.120 0.000 0.000 0.245 37 V C 2.342 178.395 176.094 -0.068 0.000 1.044 37 V CA 1.654 63.935 62.300 -0.032 0.000 1.036 37 V CB -0.745 31.062 31.823 -0.027 0.000 0.664 37 V HN 0.289 nan 8.190 nan 0.000 0.453 38 A N 0.495 123.293 122.820 -0.037 0.000 1.841 38 A HA -0.283 4.037 4.320 0.000 0.000 0.216 38 A C 2.035 179.598 177.584 -0.035 0.000 1.199 38 A CA 2.199 54.215 52.037 -0.034 0.000 0.621 38 A CB -0.905 18.088 19.000 -0.012 0.000 0.835 38 A HN 0.517 nan 8.150 nan 0.000 0.445 39 D N 0.067 120.453 120.400 -0.023 0.000 2.127 39 D HA -0.191 4.449 4.640 0.000 0.000 0.190 39 D C 2.270 178.555 176.300 -0.026 0.000 1.000 39 D CA 1.860 55.848 54.000 -0.019 0.000 0.839 39 D CB -0.796 39.993 40.800 -0.019 0.000 0.955 39 D HN 0.439 nan 8.370 nan 0.000 0.446 40 A N 0.907 123.703 122.820 -0.039 0.000 1.881 40 A HA -0.256 4.064 4.320 0.000 0.000 0.219 40 A C 2.645 180.209 177.584 -0.033 0.000 1.215 40 A CA 2.530 54.541 52.037 -0.044 0.000 0.648 40 A CB -1.094 17.870 19.000 -0.059 0.000 0.832 40 A HN 0.183 nan 8.150 nan 0.000 0.455 41 V N 0.261 120.118 119.914 -0.096 0.000 2.392 41 V HA -0.312 3.808 4.120 0.000 0.000 0.249 41 V C 2.410 178.555 176.094 0.085 0.000 1.059 41 V CA 2.406 64.654 62.300 -0.087 0.000 1.051 41 V CB -1.038 30.635 31.823 -0.251 0.000 0.658 41 V HN 0.670 nan 8.190 nan 0.000 0.455 42 E N 0.339 120.561 120.200 0.036 0.000 2.006 42 E HA -0.238 4.112 4.350 0.000 0.000 0.192 42 E C 2.129 178.766 176.600 0.062 0.000 0.993 42 E CA 1.412 57.846 56.400 0.055 0.000 0.808 42 E CB -0.292 29.422 29.700 0.024 0.000 0.764 42 E HN 0.655 nan 8.360 nan 0.000 0.449 43 E N 0.523 120.739 120.200 0.028 0.000 2.396 43 E HA -0.171 4.179 4.350 0.000 0.000 0.200 43 E C 2.024 178.625 176.600 0.001 0.000 1.023 43 E CA 0.643 57.048 56.400 0.008 0.000 0.857 43 E CB 0.109 29.803 29.700 -0.011 0.000 0.775 43 E HN 0.161 nan 8.360 nan 0.000 0.525 44 Q N -1.222 118.603 119.800 0.042 0.000 2.324 44 Q HA 0.021 4.361 4.340 0.000 0.000 0.207 44 Q C 0.688 176.574 176.000 -0.189 0.000 0.928 44 Q CA 0.930 56.707 55.803 -0.043 0.000 0.890 44 Q CB 0.517 29.288 28.738 0.055 0.000 1.001 44 Q HN 0.420 nan 8.270 nan 0.000 0.517 45 Y N 0.106 120.412 120.300 0.009 0.000 2.557 45 Y HA 0.186 4.736 4.550 0.000 0.000 0.247 45 Y C -0.088 175.829 175.900 0.028 0.000 1.164 45 Y CA -0.780 57.342 58.100 0.036 0.000 1.218 45 Y CB 0.722 39.226 38.460 0.074 0.000 1.210 45 Y HN 0.036 nan 8.280 nan 0.000 0.529 46 D N 1.558 122.035 120.400 0.129 0.000 2.697 46 D HA -0.139 4.501 4.640 0.000 0.000 0.238 46 D C -0.369 175.986 176.300 0.092 0.000 1.152 46 D CA 0.961 55.009 54.000 0.080 0.000 0.666 46 D CB -0.760 40.071 40.800 0.051 0.000 1.037 46 D HN 0.252 nan 8.370 nan 0.000 0.423 47 V N -2.533 117.442 119.914 0.103 0.000 3.165 47 V HA 0.874 4.994 4.120 0.000 0.000 0.307 47 V C 0.359 176.486 176.094 0.054 0.000 1.281 47 V CA -0.359 61.990 62.300 0.081 0.000 1.056 47 V CB 2.168 34.046 31.823 0.092 0.000 1.178 47 V HN 0.088 nan 8.190 nan 0.000 0.475 48 T N 0.821 115.400 114.554 0.042 0.000 2.930 48 T HA 0.522 4.872 4.350 0.000 0.000 0.313 48 T C -0.580 174.135 174.700 0.025 0.000 1.019 48 T CA -0.224 61.893 62.100 0.029 0.000 1.004 48 T CB 1.009 69.892 68.868 0.025 0.000 0.987 48 T HN 0.667 nan 8.240 nan 0.000 0.456 49 V N 3.831 123.757 119.914 0.019 0.000 2.572 49 V HA 0.152 4.272 4.120 0.000 0.000 0.291 49 V C 1.095 177.197 176.094 0.014 0.000 1.039 49 V CA 0.131 62.440 62.300 0.015 0.000 1.055 49 V CB 1.043 32.868 31.823 0.004 0.000 0.969 49 V HN 0.817 nan 8.190 nan 0.000 0.482 50 E N 2.507 122.717 120.200 0.017 0.000 2.330 50 E HA 0.147 4.497 4.350 0.000 0.000 0.200 50 E C 0.452 177.060 176.600 0.014 0.000 0.922 50 E CA 0.295 56.704 56.400 0.015 0.000 0.935 50 E CB 0.973 30.683 29.700 0.017 0.000 0.917 50 E HN 0.794 nan 8.360 nan 0.000 0.491 51 Q N -0.219 119.590 119.800 0.016 0.000 2.472 51 Q HA 0.435 4.775 4.340 0.000 0.000 0.281 51 Q C -1.984 174.027 176.000 0.018 0.000 0.997 51 Q CA -0.458 55.354 55.803 0.015 0.000 0.828 51 Q CB 2.275 31.022 28.738 0.015 0.000 1.443 51 Q HN -0.125 nan 8.270 nan 0.000 0.390 52 V N 2.953 122.876 119.914 0.015 0.000 2.733 52 V HA 0.533 4.653 4.120 0.000 0.000 0.306 52 V C -1.007 175.096 176.094 0.014 0.000 1.084 52 V CA -0.824 61.486 62.300 0.017 0.000 0.905 52 V CB 2.252 34.082 31.823 0.012 0.000 1.010 52 V HN 0.773 nan 8.190 nan 0.000 0.424 53 N N 2.066 120.774 118.700 0.015 0.000 2.321 53 N HA 0.675 5.415 4.740 0.000 0.000 0.299 53 N C -0.545 174.966 175.510 0.001 0.000 1.048 53 N CA -0.316 52.738 53.050 0.006 0.000 0.836 53 N CB 2.731 41.221 38.487 0.004 0.000 1.269 53 N HN 0.837 nan 8.380 nan 0.000 0.486 54 T N -1.256 113.295 114.554 -0.006 0.000 2.924 54 T HA 0.523 4.873 4.350 0.000 0.000 0.291 54 T C -0.632 174.053 174.700 -0.024 0.000 1.045 54 T CA -0.777 61.315 62.100 -0.014 0.000 1.015 54 T CB 2.627 71.487 68.868 -0.012 0.000 1.103 54 T HN 0.483 nan 8.240 nan 0.000 0.496 55 Q N 1.322 121.100 119.800 -0.036 0.000 2.364 55 Q HA 0.225 4.565 4.340 0.000 0.000 0.257 55 Q C -1.725 174.246 176.000 -0.049 0.000 0.956 55 Q CA -0.687 55.092 55.803 -0.041 0.000 0.924 55 Q CB 1.621 30.330 28.738 -0.049 0.000 1.413 55 Q HN 0.741 nan 8.270 nan 0.000 0.418 56 N N 2.742 121.417 118.700 -0.042 0.000 2.401 56 N HA 0.172 4.912 4.740 0.000 0.000 0.255 56 N C -0.685 174.800 175.510 -0.042 0.000 1.110 56 N CA 0.277 53.301 53.050 -0.044 0.000 0.949 56 N CB 1.385 39.849 38.487 -0.039 0.000 1.110 56 N HN 0.525 nan 8.380 nan 0.000 0.490 57 T N 2.023 116.549 114.554 -0.048 0.000 2.813 57 T HA 0.115 4.465 4.350 0.000 0.000 0.297 57 T C 1.712 176.395 174.700 -0.028 0.000 1.036 57 T CA -0.200 61.873 62.100 -0.044 0.000 1.044 57 T CB 0.673 69.509 68.868 -0.054 0.000 0.993 57 T HN 0.252 nan 8.240 nan 0.000 0.535 58 M N 1.796 121.384 119.600 -0.020 0.000 2.654 58 M HA 0.103 4.583 4.480 0.000 0.000 0.217 58 M C -0.044 176.253 176.300 -0.005 0.000 1.183 58 M CA 0.524 55.817 55.300 -0.012 0.000 0.991 58 M CB -0.825 31.770 32.600 -0.008 0.000 1.749 58 M HN 0.430 nan 8.290 nan 0.000 0.475 59 D N -0.772 119.626 120.400 -0.004 0.000 2.535 59 D HA 0.343 4.983 4.640 0.000 0.000 0.229 59 D C 1.479 177.781 176.300 0.005 0.000 1.238 59 D CA 0.538 54.542 54.000 0.008 0.000 0.824 59 D CB 0.709 41.524 40.800 0.025 0.000 1.045 59 D HN 0.460 nan 8.370 nan 0.000 0.500 60 G N 0.940 109.735 108.800 -0.009 0.000 2.347 60 G HA2 -0.307 3.653 3.960 0.000 0.000 0.247 60 G HA3 -0.307 3.653 3.960 0.000 0.000 0.247 60 G C 0.372 175.258 174.900 -0.024 0.000 1.037 60 G CA 0.317 45.407 45.100 -0.016 0.000 0.622 60 G HN 0.428 nan 8.290 nan 0.000 0.521 61 E N 0.428 120.621 120.200 -0.013 0.000 2.280 61 E HA 0.565 4.915 4.350 0.000 0.000 0.261 61 E C -0.049 176.527 176.600 -0.041 0.000 1.088 61 E CA -0.725 55.664 56.400 -0.019 0.000 0.915 61 E CB 1.232 30.942 29.700 0.017 0.000 1.141 61 E HN 0.286 nan 8.360 nan 0.000 0.433 62 K N 1.691 122.061 120.400 -0.051 0.000 2.213 62 K HA 0.184 4.504 4.320 0.000 0.000 0.270 62 K C -0.873 175.690 176.600 -0.062 0.000 1.002 62 K CA -0.539 55.713 56.287 -0.058 0.000 0.868 62 K CB 1.068 33.533 32.500 -0.059 0.000 1.093 62 K HN 0.341 nan 8.250 nan 0.000 0.454 63 K N 2.792 123.141 120.400 -0.085 0.000 2.138 63 K HA 0.538 4.858 4.320 0.000 0.000 0.263 63 K C -1.570 174.994 176.600 -0.060 0.000 0.965 63 K CA -0.637 55.581 56.287 -0.116 0.000 0.868 63 K CB 1.632 33.993 32.500 -0.233 0.000 1.083 63 K HN 0.653 nan 8.250 nan 0.000 0.443 64 A N 3.129 125.944 122.820 -0.009 0.000 2.393 64 A HA 0.516 4.836 4.320 0.000 0.000 0.306 64 A C -1.336 176.293 177.584 0.075 0.000 1.050 64 A CA -0.781 51.277 52.037 0.035 0.000 0.724 64 A CB 1.661 20.694 19.000 0.055 0.000 1.248 64 A HN 0.436 nan 8.150 nan 0.000 0.424 65 V N 2.868 122.810 119.914 0.048 0.000 2.313 65 V HA 0.391 4.511 4.120 0.000 0.000 0.278 65 V C -0.258 175.876 176.094 0.068 0.000 1.017 65 V CA -0.530 61.801 62.300 0.051 0.000 0.823 65 V CB 0.961 32.794 31.823 0.016 0.000 1.010 65 V HN 0.603 nan 8.190 nan 0.000 0.443 66 V N 5.513 125.496 119.914 0.115 0.000 2.394 66 V HA 0.481 4.601 4.120 0.000 0.000 0.282 66 V C 0.306 176.442 176.094 0.069 0.000 1.031 66 V CA -0.662 61.696 62.300 0.098 0.000 0.881 66 V CB 1.646 33.554 31.823 0.142 0.000 0.982 66 V HN 0.841 nan 8.190 nan 0.000 0.451 67 R N 4.663 125.189 120.500 0.044 0.000 2.229 67 R HA 0.580 4.920 4.340 0.000 0.000 0.332 67 R C -0.694 175.625 176.300 0.032 0.000 0.989 67 R CA -0.552 55.569 56.100 0.034 0.000 0.842 67 R CB 0.747 31.063 30.300 0.028 0.000 1.119 67 R HN 0.683 nan 8.270 nan 0.000 0.456 68 L N 2.076 123.318 121.223 0.032 0.000 2.475 68 L HA 0.267 4.607 4.340 0.000 0.000 0.253 68 L C 0.878 177.764 176.870 0.027 0.000 1.198 68 L CA -0.455 54.404 54.840 0.030 0.000 0.814 68 L CB 1.009 43.087 42.059 0.032 0.000 1.134 68 L HN 0.702 nan 8.230 nan 0.000 0.478 69 S N -1.092 114.623 115.700 0.026 0.000 2.645 69 S HA 0.145 4.615 4.470 0.000 0.000 0.266 69 S C 0.632 175.246 174.600 0.023 0.000 1.258 69 S CA -0.726 57.487 58.200 0.022 0.000 0.990 69 S CB 1.010 64.222 63.200 0.021 0.000 0.967 69 S HN 0.638 nan 8.310 nan 0.000 0.556 70 E N 0.220 120.432 120.200 0.020 0.000 2.331 70 E HA -0.136 4.214 4.350 0.000 0.000 0.199 70 E C 0.450 177.063 176.600 0.021 0.000 1.008 70 E CA 0.953 57.365 56.400 0.020 0.000 0.843 70 E CB -0.172 29.537 29.700 0.016 0.000 0.761 70 E HN 0.609 nan 8.360 nan 0.000 0.507 71 D N 0.837 121.249 120.400 0.021 0.000 2.340 71 D HA 0.017 4.657 4.640 0.000 0.000 0.220 71 D C -0.202 176.114 176.300 0.028 0.000 1.039 71 D CA 0.524 54.538 54.000 0.023 0.000 0.866 71 D CB 0.289 41.101 40.800 0.021 0.000 0.913 71 D HN 0.125 nan 8.370 nan 0.000 0.523 72 D N 0.531 120.949 120.400 0.030 0.000 2.481 72 D HA 0.131 4.771 4.640 0.000 0.000 0.244 72 D C -0.702 175.619 176.300 0.034 0.000 1.057 72 D CA -0.332 53.690 54.000 0.037 0.000 0.848 72 D CB 2.425 43.250 40.800 0.042 0.000 1.388 72 D HN -0.145 nan 8.370 nan 0.000 0.475 73 D N 1.288 121.709 120.400 0.036 0.000 2.464 73 D HA 0.295 4.935 4.640 0.000 0.000 0.243 73 D C 0.886 177.204 176.300 0.030 0.000 1.104 73 D CA -0.514 53.505 54.000 0.032 0.000 0.883 73 D CB 1.515 42.334 40.800 0.031 0.000 1.050 73 D HN 0.384 nan 8.370 nan 0.000 0.524 74 A N 4.050 126.883 122.820 0.022 0.000 1.881 74 A HA -0.312 4.008 4.320 0.000 0.000 0.219 74 A C 1.902 179.486 177.584 -0.001 0.000 1.215 74 A CA 1.764 53.803 52.037 0.004 0.000 0.648 74 A CB -0.552 18.443 19.000 -0.008 0.000 0.832 74 A HN 0.729 nan 8.150 nan 0.000 0.455 75 Q N -0.743 119.060 119.800 0.004 0.000 2.217 75 Q HA -0.255 4.085 4.340 0.000 0.000 0.209 75 Q C 1.905 177.912 176.000 0.011 0.000 0.988 75 Q CA 1.922 57.726 55.803 0.002 0.000 0.878 75 Q CB -0.240 28.507 28.738 0.014 0.000 0.909 75 Q HN 0.836 nan 8.270 nan 0.000 0.424 76 E N -0.246 119.968 120.200 0.023 0.000 2.140 76 E HA 0.014 4.364 4.350 0.000 0.000 0.191 76 E C 0.660 177.291 176.600 0.052 0.000 0.973 76 E CA 0.084 56.504 56.400 0.034 0.000 0.829 76 E CB 0.403 30.125 29.700 0.037 0.000 0.781 76 E HN 0.031 nan 8.360 nan 0.000 0.466 77 V N 1.215 121.164 119.914 0.059 0.000 0.000 77 V HA 0.330 4.450 4.120 0.000 0.000 0.000 77 V C 0.388 176.550 176.094 0.114 0.000 0.000 77 V CA 0.511 62.874 62.300 0.105 0.000 0.000 77 V CB 1.047 32.924 31.823 0.090 0.000 0.000 77 V HN 0.386 nan 8.190 nan 0.000 0.000 78 A N -0.047 nan 122.820 nan 0.000 0.000 78 A HA 0.492 4.812 4.320 0.000 0.000 0.000 78 A C 0.643 178.248 177.584 0.035 0.000 0.000 78 A CA 0.205 52.248 52.037 0.011 0.000 0.000 78 A CB -0.097 18.890 19.000 -0.022 0.000 0.000 78 A HN 1.402 nan 8.150 nan 0.000 0.000 79 S N -0.483 115.232 115.700 0.025 0.000 2.571 79 S HA -0.166 4.304 4.470 0.000 0.000 0.245 79 S C 1.050 175.674 174.600 0.039 0.000 0.976 79 S CA 1.695 59.910 58.200 0.025 0.000 0.954 79 S CB -0.559 62.652 63.200 0.018 0.000 0.756 79 S HN 1.131 nan 8.310 nan 0.000 0.535 80 R N 0.046 120.584 120.500 0.064 0.000 2.565 80 R HA 0.545 4.885 4.340 0.000 0.000 0.347 80 R C -0.035 176.313 176.300 0.079 0.000 1.010 80 R CA -0.453 55.686 56.100 0.065 0.000 1.126 80 R CB -0.283 30.057 30.300 0.067 0.000 1.331 80 R HN 0.546 nan 8.270 nan 0.000 0.552 81 I N 0.000 120.630 120.570 0.099 0.000 0.000 81 I HA 0.000 4.170 4.170 0.000 0.000 0.000 81 I CA 0.000 61.370 61.300 0.116 0.000 0.000 81 I CB 0.000 38.138 38.000 0.229 0.000 0.000 81 I HN 0.000 nan 8.210 nan 0.000 0.000