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 2qyc_1_A DATA FIRST_RESID 0 DATA SEQUENCE GXTXFLHVVX XEFDDGIDAG FFRTVDEYVA RXKREcDGLL LYHFGENVAA DATA SEQUENCE RSQGYTHATS SAFVDAAAHD AYQVcPAHVA XKAFXGPRIK RVVVYDGEVP DATA SEQUENCE AI 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 0 G HA2 0.000 nan 3.960 nan 0.000 0.244 0 G HA3 0.000 3.966 3.960 0.010 0.000 0.244 0 G C 0.000 174.919 174.900 0.032 0.000 0.946 0 G CA 0.000 45.119 45.100 0.032 0.000 0.502 5 L N 6.043 127.065 121.223 -0.336 0.000 2.307 5 L HA 0.582 4.928 4.340 0.010 0.000 0.282 5 L C -1.270 175.402 176.870 -0.330 0.000 1.051 5 L CA -0.304 54.435 54.840 -0.169 0.000 0.804 5 L CB 1.066 43.096 42.059 -0.048 0.000 1.197 5 L HN 0.691 nan 8.230 nan 0.000 0.431 6 H N 3.583 122.561 119.070 -0.153 0.000 3.013 6 H HA 0.657 5.219 4.556 0.011 0.000 0.326 6 H C -1.890 173.432 175.328 -0.009 0.000 0.973 6 H CA -0.611 55.352 56.048 -0.141 0.000 1.369 6 H CB 1.287 31.039 29.762 -0.018 0.000 1.598 6 H HN 0.362 nan 8.280 nan 0.000 0.518 7 V N 6.726 126.465 119.914 -0.290 0.000 2.444 7 V HA 0.456 4.582 4.120 0.010 0.000 0.294 7 V C -0.304 175.631 176.094 -0.266 0.000 1.022 7 V CA -0.638 61.532 62.300 -0.216 0.000 0.850 7 V CB 1.331 33.117 31.823 -0.062 0.000 0.992 7 V HN 0.634 nan 8.190 nan 0.000 0.426 12 F N 1.938 121.938 119.950 0.083 0.000 2.457 12 F HA 0.313 4.845 4.527 0.009 0.000 0.330 12 F C 0.838 176.600 175.800 -0.064 0.000 1.069 12 F CA -0.526 57.459 58.000 -0.026 0.000 1.009 12 F CB 0.554 39.488 39.000 -0.111 0.000 1.276 12 F HN 0.409 nan 8.300 nan 0.000 0.492 13 D N -0.673 119.785 120.400 0.097 0.000 2.400 13 D HA -0.053 4.594 4.640 0.010 0.000 0.238 13 D C 0.505 176.807 176.300 0.005 0.000 1.157 13 D CA 0.028 54.032 54.000 0.008 0.000 0.889 13 D CB 0.573 41.343 40.800 -0.050 0.000 1.199 13 D HN 0.445 nan 8.370 nan 0.000 0.436 14 D N 0.632 121.035 120.400 0.004 0.000 2.312 14 D HA 0.020 4.667 4.640 0.010 0.000 0.211 14 D C 1.998 178.291 176.300 -0.012 0.000 0.964 14 D CA 0.990 54.999 54.000 0.016 0.000 0.877 14 D CB -0.139 40.672 40.800 0.017 0.000 0.924 14 D HN 0.723 nan 8.370 nan 0.000 0.515 15 G N 0.874 109.643 108.800 -0.051 0.000 2.679 15 G HA2 0.018 3.984 3.960 0.010 0.000 0.212 15 G HA3 0.018 3.984 3.960 0.010 0.000 0.212 15 G C 0.822 175.652 174.900 -0.116 0.000 1.137 15 G CA 0.022 45.079 45.100 -0.071 0.000 0.787 15 G HN 0.585 nan 8.290 nan 0.000 0.534 16 I N -2.029 118.423 120.570 -0.196 0.000 2.836 16 I HA 0.587 4.763 4.170 0.010 0.000 0.285 16 I C 0.193 176.239 176.117 -0.118 0.000 1.174 16 I CA -0.187 60.915 61.300 -0.329 0.000 1.405 16 I CB 0.578 38.102 38.000 -0.793 0.000 1.385 16 I HN 0.066 nan 8.210 nan 0.000 0.594 17 D N 3.260 123.615 120.400 -0.074 0.000 2.553 17 D HA 0.700 5.347 4.640 0.010 0.000 0.249 17 D C 0.906 177.300 176.300 0.156 0.000 1.062 17 D CA -0.271 53.767 54.000 0.064 0.000 1.085 17 D CB 1.537 42.367 40.800 0.050 0.000 1.350 17 D HN 0.935 nan 8.370 nan 0.000 0.575 18 A N -0.735 122.217 122.820 0.221 0.000 1.948 18 A HA 0.175 4.502 4.320 0.010 0.000 0.220 18 A C 2.527 180.232 177.584 0.200 0.000 1.177 18 A CA 2.857 55.065 52.037 0.285 0.000 0.636 18 A CB -1.166 17.943 19.000 0.182 0.000 0.815 18 A HN 1.256 nan 8.150 nan 0.000 0.449 19 G N -1.190 107.680 108.800 0.116 0.000 2.440 19 G HA2 -0.266 3.700 3.960 0.010 0.000 0.218 19 G HA3 -0.266 3.700 3.960 0.010 0.000 0.218 19 G C 1.427 176.359 174.900 0.054 0.000 1.154 19 G CA 1.195 46.337 45.100 0.070 0.000 0.767 19 G HN 0.546 nan 8.290 nan 0.000 0.552 20 F N 1.115 120.987 119.950 -0.131 0.000 2.095 20 F HA -0.022 4.511 4.527 0.009 0.000 0.298 20 F C 2.237 177.871 175.800 -0.277 0.000 1.104 20 F CA 1.342 59.200 58.000 -0.235 0.000 1.232 20 F CB -0.307 38.309 39.000 -0.640 0.000 0.987 20 F HN 0.120 nan 8.300 nan 0.000 0.475 21 F N 0.476 120.381 119.950 -0.075 0.000 2.186 21 F HA -0.040 4.492 4.527 0.008 0.000 0.299 21 F C 2.551 178.249 175.800 -0.171 0.000 1.090 21 F CA 1.273 59.172 58.000 -0.168 0.000 1.307 21 F CB -1.049 37.986 39.000 0.057 0.000 1.019 21 F HN -0.157 nan 8.300 nan 0.000 0.489 22 R N -0.268 120.255 120.500 0.040 0.000 2.091 22 R HA -0.140 4.206 4.340 0.010 0.000 0.238 22 R C 2.123 178.313 176.300 -0.182 0.000 1.136 22 R CA 2.036 58.112 56.100 -0.041 0.000 0.959 22 R CB -0.884 29.400 30.300 -0.027 0.000 0.856 22 R HN 0.220 nan 8.270 nan 0.000 0.437 23 T N 0.434 114.812 114.554 -0.294 0.000 2.777 23 T HA -0.077 4.279 4.350 0.010 0.000 0.266 23 T C 1.957 176.333 174.700 -0.540 0.000 1.040 23 T CA 1.151 62.929 62.100 -0.537 0.000 1.141 23 T CB -0.131 68.238 68.868 -0.832 0.000 0.868 23 T HN -0.011 nan 8.240 nan 0.000 0.444 24 V N 2.337 121.986 119.914 -0.441 0.000 2.282 24 V HA -0.209 3.917 4.120 0.010 0.000 0.249 24 V C 2.317 178.315 176.094 -0.161 0.000 1.057 24 V CA 1.851 63.966 62.300 -0.308 0.000 1.032 24 V CB -0.586 30.820 31.823 -0.695 0.000 0.645 24 V HN 0.434 nan 8.190 nan 0.000 0.447 25 D N -0.544 119.770 120.400 -0.142 0.000 2.178 25 D HA -0.154 4.492 4.640 0.010 0.000 0.201 25 D C 2.193 178.456 176.300 -0.061 0.000 0.980 25 D CA 1.047 55.026 54.000 -0.035 0.000 0.842 25 D CB -0.107 40.697 40.800 0.007 0.000 0.948 25 D HN 0.548 nan 8.370 nan 0.000 0.472 26 E N -0.720 119.366 120.200 -0.191 0.000 2.106 26 E HA -0.154 4.203 4.350 0.010 0.000 0.192 26 E C 1.743 178.206 176.600 -0.230 0.000 0.984 26 E CA 0.648 56.898 56.400 -0.250 0.000 0.806 26 E CB -0.005 29.460 29.700 -0.392 0.000 0.750 26 E HN 0.323 nan 8.360 nan 0.000 0.458 27 Y N -0.306 119.928 120.300 -0.110 0.000 2.200 27 Y HA -0.196 4.360 4.550 0.010 0.000 0.290 27 Y C 2.240 178.162 175.900 0.038 0.000 1.137 27 Y CA 0.607 58.675 58.100 -0.053 0.000 1.163 27 Y CB -0.733 37.692 38.460 -0.058 0.000 0.988 27 Y HN -0.077 nan 8.280 nan 0.000 0.518 28 V N -0.006 120.055 119.914 0.244 0.000 2.282 28 V HA -0.384 3.742 4.120 0.010 0.000 0.249 28 V C 2.565 178.780 176.094 0.202 0.000 1.057 28 V CA 1.896 64.389 62.300 0.322 0.000 1.032 28 V CB -1.452 30.555 31.823 0.306 0.000 0.645 28 V HN 0.471 nan 8.190 nan 0.000 0.447 29 A N -0.303 122.585 122.820 0.112 0.000 1.917 29 A HA -0.193 4.133 4.320 0.010 0.000 0.219 29 A C 1.716 179.328 177.584 0.047 0.000 1.182 29 A CA 1.271 53.348 52.037 0.068 0.000 0.633 29 A CB -0.408 18.605 19.000 0.022 0.000 0.819 29 A HN 0.567 nan 8.150 nan 0.000 0.448 33 R N 2.189 122.697 120.500 0.014 0.000 2.094 33 R HA -0.127 4.219 4.340 0.010 0.000 0.239 33 R C 1.755 178.065 176.300 0.017 0.000 1.137 33 R CA 2.372 58.481 56.100 0.016 0.000 0.943 33 R CB -1.093 29.215 30.300 0.014 0.000 0.850 33 R HN 0.388 nan 8.270 nan 0.000 0.433 34 E N -1.515 118.696 120.200 0.018 0.000 2.276 34 E HA 0.099 4.456 4.350 0.010 0.000 0.193 34 E C 0.122 176.745 176.600 0.038 0.000 0.983 34 E CA 0.234 56.648 56.400 0.024 0.000 0.861 34 E CB 0.235 29.949 29.700 0.024 0.000 0.817 34 E HN 0.626 nan 8.360 nan 0.000 0.485 35 c N 2.252 120.882 118.600 0.050 0.000 2.358 35 c HA 0.377 4.953 4.570 0.010 0.000 0.342 35 c C 0.126 174.270 174.090 0.090 0.000 1.234 35 c CA -1.415 54.971 56.329 0.095 0.000 1.969 35 c CB 0.681 43.300 42.510 0.182 0.000 2.346 35 c HN 0.199 nan 8.230 nan 0.000 0.525 36 D N 0.577 121.039 120.400 0.103 0.000 2.283 36 D HA 0.447 5.093 4.640 0.010 0.000 0.248 36 D C 1.063 177.446 176.300 0.138 0.000 1.072 36 D CA 0.888 54.942 54.000 0.091 0.000 0.929 36 D CB 0.843 41.684 40.800 0.069 0.000 1.182 36 D HN 1.070 nan 8.370 nan 0.000 0.433 37 G N 0.429 109.293 108.800 0.107 0.000 2.225 37 G HA2 -0.253 3.714 3.960 0.010 0.000 0.267 37 G HA3 -0.253 3.714 3.960 0.010 0.000 0.267 37 G C -0.110 174.877 174.900 0.145 0.000 1.024 37 G CA 0.011 45.192 45.100 0.134 0.000 0.784 37 G HN 0.353 nan 8.290 nan 0.000 0.507 38 L N 0.190 121.433 121.223 0.034 0.000 2.264 38 L HA 0.668 5.015 4.340 0.010 0.000 0.289 38 L C 1.165 177.968 176.870 -0.111 0.000 1.044 38 L CA -0.614 54.121 54.840 -0.175 0.000 0.807 38 L CB 1.098 43.048 42.059 -0.182 0.000 1.192 38 L HN 0.078 nan 8.230 nan 0.000 0.425 39 L N 5.001 126.140 121.223 -0.139 0.000 2.408 39 L HA 0.270 4.616 4.340 0.010 0.000 0.215 39 L C -0.273 176.569 176.870 -0.045 0.000 1.081 39 L CA 0.142 54.950 54.840 -0.054 0.000 0.840 39 L CB 0.175 42.222 42.059 -0.020 0.000 1.002 39 L HN 0.514 nan 8.230 nan 0.000 0.468 40 L N -1.254 119.923 121.223 -0.077 0.000 2.505 40 L HA 0.521 4.867 4.340 0.010 0.000 0.259 40 L C -1.937 174.958 176.870 0.042 0.000 0.952 40 L CA -0.491 54.340 54.840 -0.014 0.000 0.840 40 L CB 2.062 44.104 42.059 -0.028 0.000 1.358 40 L HN -0.063 nan 8.230 nan 0.000 0.409 41 Y N 3.797 124.090 120.300 -0.012 0.000 2.348 41 Y HA 0.627 5.184 4.550 0.011 0.000 0.321 41 Y C -1.581 174.427 175.900 0.179 0.000 1.163 41 Y CA -0.394 57.732 58.100 0.044 0.000 1.070 41 Y CB 1.163 39.633 38.460 0.016 0.000 1.250 41 Y HN 0.956 nan 8.280 nan 0.000 0.425 42 H N 4.929 123.878 119.070 -0.203 0.000 3.046 42 H HA 0.556 5.118 4.556 0.010 0.000 0.363 42 H C -2.304 173.027 175.328 0.006 0.000 1.203 42 H CA -0.994 55.043 56.048 -0.019 0.000 1.169 42 H CB 1.559 31.310 29.762 -0.017 0.000 1.851 42 H HN 0.517 nan 8.280 nan 0.000 0.546 43 F N 3.617 123.215 119.950 -0.587 0.000 2.518 43 F HA 0.730 5.262 4.527 0.009 0.000 0.323 43 F C -0.457 175.120 175.800 -0.372 0.000 1.129 43 F CA 0.412 58.247 58.000 -0.275 0.000 0.920 43 F CB 1.568 40.548 39.000 -0.032 0.000 1.160 43 F HN 0.733 nan 8.300 nan 0.000 0.440 44 G N 4.125 112.490 108.800 -0.725 0.000 2.600 44 G HA2 0.298 4.264 3.960 0.010 0.000 0.293 44 G HA3 0.298 4.264 3.960 0.010 0.000 0.293 44 G C -1.806 172.901 174.900 -0.322 0.000 1.408 44 G CA -0.941 43.953 45.100 -0.343 0.000 0.782 44 G HN 0.582 nan 8.290 nan 0.000 0.482 45 E N 0.605 120.675 120.200 -0.217 0.000 2.360 45 E HA 0.099 4.455 4.350 0.010 0.000 0.269 45 E C -0.277 176.176 176.600 -0.245 0.000 1.022 45 E CA -0.401 55.769 56.400 -0.385 0.000 0.887 45 E CB 0.923 30.440 29.700 -0.305 0.000 0.990 45 E HN 0.330 nan 8.360 nan 0.000 0.426 46 N N 2.398 120.941 118.700 -0.260 0.000 2.420 46 N HA -0.013 4.733 4.740 0.010 0.000 0.262 46 N C 0.134 175.573 175.510 -0.118 0.000 1.144 46 N CA -0.085 52.879 53.050 -0.145 0.000 0.952 46 N CB 1.115 39.542 38.487 -0.100 0.000 1.081 46 N HN 0.339 nan 8.380 nan 0.000 0.480 47 V N 1.345 121.206 119.914 -0.087 0.000 3.483 47 V HA 0.507 4.633 4.120 0.010 0.000 0.301 47 V C 0.845 176.908 176.094 -0.052 0.000 1.389 47 V CA -0.358 61.901 62.300 -0.069 0.000 1.101 47 V CB -0.662 31.125 31.823 -0.060 0.000 0.971 47 V HN 0.582 nan 8.190 nan 0.000 0.434 48 A N 0.460 123.250 122.820 -0.050 0.000 2.407 48 A HA 0.756 5.082 4.320 0.010 0.000 0.248 48 A C 1.688 179.254 177.584 -0.030 0.000 1.082 48 A CA 0.442 52.455 52.037 -0.039 0.000 0.785 48 A CB 0.803 19.779 19.000 -0.039 0.000 1.020 48 A HN 0.935 nan 8.150 nan 0.000 0.489 49 A N 1.818 124.622 122.820 -0.026 0.000 1.898 49 A HA -0.053 4.273 4.320 0.010 0.000 0.216 49 A C 1.630 179.206 177.584 -0.012 0.000 1.181 49 A CA 1.077 53.102 52.037 -0.019 0.000 0.620 49 A CB -0.211 18.777 19.000 -0.019 0.000 0.819 49 A HN 0.758 nan 8.150 nan 0.000 0.442 50 R N 0.810 121.304 120.500 -0.011 0.000 4.031 50 R HA 0.119 4.465 4.340 0.010 0.000 0.269 50 R C 1.245 177.555 176.300 0.018 0.000 1.668 50 R CA 0.526 56.626 56.100 -0.000 0.000 1.432 50 R CB -0.111 30.185 30.300 -0.006 0.000 1.374 50 R HN 0.664 nan 8.270 nan 0.000 0.681 51 S N -0.174 115.540 115.700 0.023 0.000 2.453 51 S HA -0.187 4.289 4.470 0.010 0.000 0.231 51 S C 1.128 175.807 174.600 0.132 0.000 1.005 51 S CA 0.382 58.621 58.200 0.065 0.000 0.949 51 S CB 0.088 63.308 63.200 0.033 0.000 0.774 51 S HN 0.450 nan 8.310 nan 0.000 0.510 52 Q N -0.072 119.764 119.800 0.060 0.000 2.503 52 Q HA -0.142 4.204 4.340 0.010 0.000 0.267 52 Q C 0.938 176.860 176.000 -0.129 0.000 1.030 52 Q CA 1.284 57.104 55.803 0.028 0.000 1.041 52 Q CB -1.854 26.980 28.738 0.159 0.000 1.406 52 Q HN 1.437 nan 8.270 nan 0.000 0.524 53 G N -2.399 106.333 108.800 -0.114 0.000 2.195 53 G HA2 -0.355 3.611 3.960 0.010 0.000 0.246 53 G HA3 -0.355 3.611 3.960 0.010 0.000 0.246 53 G C -0.357 174.392 174.900 -0.252 0.000 0.984 53 G CA 0.039 45.017 45.100 -0.204 0.000 0.633 53 G HN 0.396 nan 8.290 nan 0.000 0.525 54 Y N 2.261 122.542 120.300 -0.032 0.000 2.556 54 Y HA 0.415 4.971 4.550 0.011 0.000 0.352 54 Y C 2.027 177.897 175.900 -0.049 0.000 1.006 54 Y CA 0.475 58.548 58.100 -0.046 0.000 1.277 54 Y CB 0.870 39.300 38.460 -0.052 0.000 1.136 54 Y HN 0.215 nan 8.280 nan 0.000 0.523 55 T N -1.702 112.912 114.554 0.099 0.000 3.067 55 T HA 0.115 4.471 4.350 0.010 0.000 0.257 55 T C 0.135 174.680 174.700 -0.259 0.000 1.105 55 T CA 0.676 62.771 62.100 -0.008 0.000 1.104 55 T CB -0.196 68.767 68.868 0.159 0.000 0.925 55 T HN 0.526 nan 8.240 nan 0.000 0.498 56 H N -0.068 119.031 119.070 0.048 0.000 2.980 56 H HA 0.784 5.345 4.556 0.008 0.000 0.367 56 H C -0.893 174.371 175.328 -0.106 0.000 1.206 56 H CA -0.475 55.539 56.048 -0.057 0.000 1.126 56 H CB 2.022 31.880 29.762 0.159 0.000 1.838 56 H HN 0.379 nan 8.280 nan 0.000 0.552 57 A N 0.731 123.465 122.820 -0.143 0.000 2.549 57 A HA 0.591 4.917 4.320 0.010 0.000 0.297 57 A C -0.908 176.621 177.584 -0.092 0.000 1.061 57 A CA -0.787 51.209 52.037 -0.069 0.000 0.690 57 A CB 1.264 20.219 19.000 -0.076 0.000 1.287 57 A HN 0.581 nan 8.150 nan 0.000 0.402 58 T N 2.192 116.798 114.554 0.087 0.000 2.780 58 T HA 0.523 4.879 4.350 0.010 0.000 0.294 58 T C 0.153 174.802 174.700 -0.084 0.000 0.949 58 T CA 0.234 62.364 62.100 0.050 0.000 1.074 58 T CB 0.578 69.531 68.868 0.143 0.000 0.910 58 T HN 0.542 nan 8.240 nan 0.000 0.501 59 S N 2.597 118.224 115.700 -0.121 0.000 2.473 59 S HA 0.745 5.221 4.470 0.010 0.000 0.307 59 S C -0.328 174.185 174.600 -0.145 0.000 1.094 59 S CA -0.898 57.244 58.200 -0.097 0.000 1.070 59 S CB 1.290 64.469 63.200 -0.035 0.000 1.019 59 S HN 0.858 nan 8.310 nan 0.000 0.480 60 S N 1.187 116.846 115.700 -0.069 0.000 2.541 60 S HA 0.892 5.368 4.470 0.010 0.000 0.271 60 S C -1.121 173.473 174.600 -0.011 0.000 1.133 60 S CA -0.980 57.186 58.200 -0.056 0.000 0.876 60 S CB 1.710 64.934 63.200 0.040 0.000 1.105 60 S HN 0.984 nan 8.310 nan 0.000 0.470 61 A N 1.716 124.455 122.820 -0.135 0.000 2.393 61 A HA 0.861 5.187 4.320 0.010 0.000 0.306 61 A C -1.417 176.044 177.584 -0.205 0.000 1.050 61 A CA -0.669 51.347 52.037 -0.034 0.000 0.724 61 A CB 0.673 19.670 19.000 -0.005 0.000 1.248 61 A HN 0.680 nan 8.150 nan 0.000 0.424 62 F N 0.895 120.925 119.950 0.134 0.000 2.579 62 F HA 0.449 4.982 4.527 0.010 0.000 0.324 62 F C 1.670 177.538 175.800 0.112 0.000 1.058 62 F CA -0.182 57.890 58.000 0.119 0.000 0.944 62 F CB 1.911 40.995 39.000 0.140 0.000 1.245 62 F HN 0.447 nan 8.300 nan 0.000 0.477 63 V N -1.743 118.332 119.914 0.268 0.000 2.490 63 V HA -0.035 4.091 4.120 0.010 0.000 0.250 63 V C -0.128 176.064 176.094 0.164 0.000 1.061 63 V CA 1.903 64.303 62.300 0.165 0.000 1.064 63 V CB -1.115 30.776 31.823 0.114 0.000 0.670 63 V HN 0.875 nan 8.190 nan 0.000 0.461 64 D N -3.202 117.300 120.400 0.171 0.000 2.725 64 D HA 0.536 5.182 4.640 0.010 0.000 0.292 64 D C 0.519 176.737 176.300 -0.136 0.000 1.288 64 D CA -0.033 54.009 54.000 0.070 0.000 0.784 64 D CB 0.970 41.781 40.800 0.019 0.000 1.308 64 D HN 0.194 nan 8.370 nan 0.000 0.429 65 A N -0.013 122.554 122.820 -0.422 0.000 2.019 65 A HA 0.225 4.551 4.320 0.010 0.000 0.219 65 A C 2.043 179.315 177.584 -0.520 0.000 1.164 65 A CA 2.405 53.860 52.037 -0.970 0.000 0.644 65 A CB -1.090 17.375 19.000 -0.891 0.000 0.805 65 A HN 0.812 nan 8.150 nan 0.000 0.449 66 A N -0.250 122.398 122.820 -0.286 0.000 1.929 66 A HA 0.278 4.605 4.320 0.010 0.000 0.216 66 A C 2.443 179.920 177.584 -0.177 0.000 1.176 66 A CA 1.603 53.524 52.037 -0.193 0.000 0.628 66 A CB -0.829 18.104 19.000 -0.113 0.000 0.816 66 A HN 0.961 nan 8.150 nan 0.000 0.444 67 A N -1.029 121.711 122.820 -0.134 0.000 1.933 67 A HA -0.212 4.114 4.320 0.010 0.000 0.218 67 A C 2.118 179.513 177.584 -0.316 0.000 1.175 67 A CA 1.693 53.694 52.037 -0.060 0.000 0.628 67 A CB -0.911 18.184 19.000 0.159 0.000 0.814 67 A HN 0.775 nan 8.150 nan 0.000 0.444 68 H N -0.652 117.947 119.070 -0.784 0.000 2.395 68 H HA -0.138 4.424 4.556 0.010 0.000 0.299 68 H C 1.786 176.799 175.328 -0.526 0.000 1.070 68 H CA 1.679 56.989 56.048 -1.231 0.000 1.356 68 H CB -0.164 28.899 29.762 -1.166 0.000 1.401 68 H HN 0.431 nan 8.280 nan 0.000 0.524 69 D N 0.771 120.874 120.400 -0.495 0.000 2.106 69 D HA -0.146 4.500 4.640 0.010 0.000 0.191 69 D C 2.228 178.371 176.300 -0.263 0.000 0.997 69 D CA 1.716 55.507 54.000 -0.349 0.000 0.834 69 D CB -0.438 40.230 40.800 -0.221 0.000 0.956 69 D HN 0.500 nan 8.370 nan 0.000 0.448 70 A N -0.629 122.080 122.820 -0.186 0.000 2.019 70 A HA -0.188 4.138 4.320 0.010 0.000 0.219 70 A C 2.198 179.748 177.584 -0.056 0.000 1.164 70 A CA 1.424 53.404 52.037 -0.094 0.000 0.644 70 A CB -1.139 17.836 19.000 -0.041 0.000 0.805 70 A HN 0.545 nan 8.150 nan 0.000 0.449 71 Y N 0.655 120.810 120.300 -0.243 0.000 2.333 71 Y HA -0.228 4.328 4.550 0.010 0.000 0.290 71 Y C 2.185 177.992 175.900 -0.155 0.000 1.144 71 Y CA 1.847 59.843 58.100 -0.173 0.000 1.228 71 Y CB -0.170 38.172 38.460 -0.198 0.000 0.985 71 Y HN 0.325 nan 8.280 nan 0.000 0.542 72 Q N 0.354 119.971 119.800 -0.306 0.000 2.217 72 Q HA -0.144 4.203 4.340 0.010 0.000 0.209 72 Q C 2.134 178.090 176.000 -0.074 0.000 0.988 72 Q CA 2.113 57.805 55.803 -0.185 0.000 0.878 72 Q CB -0.932 27.710 28.738 -0.160 0.000 0.909 72 Q HN 0.636 nan 8.270 nan 0.000 0.424 73 V N -3.558 116.306 119.914 -0.084 0.000 3.319 73 V HA 0.264 4.391 4.120 0.010 0.000 0.317 73 V C 0.675 176.739 176.094 -0.050 0.000 1.411 73 V CA -0.829 61.434 62.300 -0.061 0.000 1.112 73 V CB -0.216 31.576 31.823 -0.051 0.000 1.031 73 V HN 0.172 nan 8.190 nan 0.000 0.448 74 c N 3.419 121.988 118.600 -0.052 0.000 2.592 74 c HA 0.300 4.877 4.570 0.010 0.000 0.408 74 c C -0.018 174.055 174.090 -0.028 0.000 1.436 74 c CA -0.161 56.157 56.329 -0.017 0.000 1.595 74 c CB 0.813 43.335 42.510 0.019 0.000 2.487 74 c HN 0.515 nan 8.230 nan 0.000 0.610 75 P HA -0.071 nan 4.420 nan 0.000 0.217 75 P C 1.467 178.755 177.300 -0.020 0.000 1.150 75 P CA 2.226 65.311 63.100 -0.026 0.000 0.832 75 P CB -0.030 31.666 31.700 -0.006 0.000 0.787 76 A N -0.521 122.312 122.820 0.023 0.000 1.948 76 A HA -0.283 4.043 4.320 0.010 0.000 0.220 76 A C 2.304 179.881 177.584 -0.012 0.000 1.177 76 A CA 2.294 54.374 52.037 0.072 0.000 0.636 76 A CB -1.781 17.275 19.000 0.093 0.000 0.815 76 A HN 0.258 nan 8.150 nan 0.000 0.449 77 H N -0.718 118.264 119.070 -0.147 0.000 2.343 77 H HA 0.021 4.583 4.556 0.010 0.000 0.303 77 H C 1.811 176.997 175.328 -0.237 0.000 1.068 77 H CA 1.625 57.530 56.048 -0.238 0.000 1.359 77 H CB -0.346 29.071 29.762 -0.574 0.000 1.402 77 H HN 0.080 nan 8.280 nan 0.000 0.515 78 V N 1.329 120.993 119.914 -0.417 0.000 2.324 78 V HA -0.207 3.919 4.120 0.010 0.000 0.250 78 V C 1.826 177.717 176.094 -0.338 0.000 1.060 78 V CA 1.228 63.296 62.300 -0.385 0.000 1.042 78 V CB -1.289 30.416 31.823 -0.197 0.000 0.650 78 V HN 0.650 nan 8.190 nan 0.000 0.450 82 A N 1.335 124.078 122.820 -0.129 0.000 1.930 82 A HA 0.031 4.357 4.320 0.010 0.000 0.217 82 A C 0.966 178.560 177.584 0.017 0.000 1.175 82 A CA 0.901 52.906 52.037 -0.054 0.000 0.627 82 A CB -0.473 18.493 19.000 -0.057 0.000 0.815 82 A HN 0.339 nan 8.150 nan 0.000 0.443 86 P HA 0.062 nan 4.420 nan 0.000 0.225 86 P C 1.430 178.681 177.300 -0.082 0.000 1.148 86 P CA 0.758 63.822 63.100 -0.061 0.000 0.779 86 P CB 0.159 31.809 31.700 -0.083 0.000 0.780 87 R N -1.299 119.137 120.500 -0.106 0.000 2.308 87 R HA 0.262 4.609 4.340 0.010 0.000 0.202 87 R C 0.814 177.140 176.300 0.043 0.000 0.898 87 R CA -0.163 55.840 56.100 -0.161 0.000 1.046 87 R CB -0.246 29.744 30.300 -0.517 0.000 1.026 87 R HN 0.288 nan 8.270 nan 0.000 0.512 88 I N 1.962 122.606 120.570 0.123 0.000 2.416 88 I HA 0.048 4.224 4.170 0.010 0.000 0.288 88 I C 1.262 177.407 176.117 0.047 0.000 1.051 88 I CA 0.080 61.461 61.300 0.134 0.000 1.375 88 I CB 1.211 39.295 38.000 0.140 0.000 1.407 88 I HN -0.067 nan 8.210 nan 0.000 0.516 89 K N 5.458 125.866 120.400 0.013 0.000 2.029 89 K HA 0.177 4.503 4.320 0.010 0.000 0.205 89 K C 0.341 176.946 176.600 0.008 0.000 1.042 89 K CA 0.802 57.089 56.287 -0.001 0.000 0.949 89 K CB 0.257 32.743 32.500 -0.023 0.000 0.740 89 K HN 0.511 nan 8.250 nan 0.000 0.442 90 R N 0.426 120.932 120.500 0.010 0.000 2.725 90 R HA 0.375 4.721 4.340 0.010 0.000 0.277 90 R C -1.180 175.230 176.300 0.184 0.000 0.987 90 R CA -0.713 55.440 56.100 0.088 0.000 0.901 90 R CB 2.479 32.825 30.300 0.076 0.000 1.207 90 R HN -0.029 nan 8.270 nan 0.000 0.463 91 V N -1.391 118.637 119.914 0.188 0.000 3.040 91 V HA 0.860 4.986 4.120 0.010 0.000 0.312 91 V C -1.081 175.038 176.094 0.041 0.000 1.115 91 V CA -0.799 61.583 62.300 0.137 0.000 0.998 91 V CB 2.120 33.995 31.823 0.087 0.000 1.042 91 V HN 0.496 nan 8.190 nan 0.000 0.433 92 V N 2.778 122.591 119.914 -0.168 0.000 2.808 92 V HA 0.813 4.939 4.120 0.010 0.000 0.308 92 V C -1.093 174.914 176.094 -0.145 0.000 1.099 92 V CA -0.232 61.958 62.300 -0.184 0.000 0.920 92 V CB 2.203 33.826 31.823 -0.334 0.000 1.014 92 V HN 1.016 nan 8.190 nan 0.000 0.425 93 V N 6.591 126.472 119.914 -0.055 0.000 2.604 93 V HA 0.507 4.633 4.120 0.010 0.000 0.305 93 V C -1.183 174.917 176.094 0.010 0.000 1.043 93 V CA -0.728 61.552 62.300 -0.034 0.000 0.888 93 V CB 1.767 33.607 31.823 0.029 0.000 0.995 93 V HN 0.866 nan 8.190 nan 0.000 0.429 94 Y N 2.890 123.112 120.300 -0.131 0.000 2.341 94 Y HA 0.690 5.246 4.550 0.010 0.000 0.338 94 Y C -0.841 174.969 175.900 -0.150 0.000 0.965 94 Y CA -0.704 57.321 58.100 -0.125 0.000 1.108 94 Y CB 1.520 39.897 38.460 -0.139 0.000 1.180 94 Y HN 0.656 nan 8.280 nan 0.000 0.458 95 D N 3.607 123.434 120.400 -0.956 0.000 2.646 95 D HA 0.738 5.384 4.640 0.010 0.000 0.245 95 D C -0.657 174.848 176.300 -1.326 0.000 1.099 95 D CA -0.117 53.295 54.000 -0.979 0.000 0.849 95 D CB 2.000 42.555 40.800 -0.408 0.000 1.448 95 D HN 0.901 nan 8.370 nan 0.000 0.489 96 G N 0.467 108.481 108.800 -1.311 0.000 2.519 96 G HA2 0.287 4.253 3.960 0.010 0.000 0.292 96 G HA3 0.287 4.253 3.960 0.010 0.000 0.292 96 G C -1.395 173.223 174.900 -0.470 0.000 1.507 96 G CA -0.845 43.836 45.100 -0.699 0.000 0.806 96 G HN 0.325 nan 8.290 nan 0.000 0.523 97 E N -0.228 119.927 120.200 -0.075 0.000 2.290 97 E HA 0.472 4.828 4.350 0.010 0.000 0.277 97 E C 0.197 176.825 176.600 0.046 0.000 1.035 97 E CA -0.467 55.977 56.400 0.075 0.000 0.873 97 E CB 1.149 30.942 29.700 0.155 0.000 1.029 97 E HN 0.777 nan 8.360 nan 0.000 0.419 98 V N 1.561 121.505 119.914 0.050 0.000 3.102 98 V HA 0.646 4.772 4.120 0.010 0.000 0.312 98 V C -2.666 173.456 176.094 0.046 0.000 1.135 98 V CA -2.488 59.840 62.300 0.046 0.000 1.022 98 V CB 1.250 33.096 31.823 0.040 0.000 1.056 98 V HN 0.591 nan 8.190 nan 0.000 0.436 99 P HA 0.374 nan 4.420 nan 0.000 0.269 99 P C -0.143 177.175 177.300 0.030 0.000 1.209 99 P CA 0.381 63.499 63.100 0.030 0.000 0.776 99 P CB 0.373 32.085 31.700 0.019 0.000 0.876 100 A N 2.037 124.877 122.820 0.032 0.000 2.366 100 A HA 0.642 4.969 4.320 0.010 0.000 0.249 100 A C 0.619 178.214 177.584 0.018 0.000 1.084 100 A CA 0.708 52.763 52.037 0.030 0.000 0.794 100 A CB -0.936 18.084 19.000 0.032 0.000 1.034 100 A HN 0.991 nan 8.150 nan 0.000 0.491 101 I N 0.000 120.578 120.570 0.014 0.000 2.984 101 I HA 0.000 4.176 4.170 0.010 0.000 0.288 101 I CA 0.000 61.303 61.300 0.005 0.000 1.566 101 I CB 0.000 38.002 38.000 0.004 0.000 1.214 101 I HN 0.000 nan 8.210 nan 0.000 0.494