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 1yck_1_A DATA FIRST_RESID 9 DATA SEQUENCE cSPIVPRNEW KALASEcAQH LSLPLRYVVV SHTAGSScNT PAScQQQARN DATA SEQUENCE VQHYHMKTLG WcDVGYNFLI GEDGLVYEGR GWNFTGAHSG HLWNPMSIGI DATA SEQUENCE SFMGNYMDRV PTPQAIRAAQ GLLAcGVAQG ALRSNYVLKG HRDVQRTLSP DATA SEQUENCE GNQLYHLIQN WPHYRSP 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 9 c HA 0.000 nan 4.570 nan 0.000 0.325 9 c C 0.000 174.093 174.090 0.005 0.000 1.270 9 c CA 0.000 56.333 56.329 0.006 0.000 1.963 9 c CB 0.000 42.532 42.510 0.036 0.000 2.134 10 S N 2.509 118.208 115.700 -0.001 0.000 2.617 10 S HA 0.659 5.135 4.470 0.010 0.000 0.269 10 S C -2.851 171.743 174.600 -0.010 0.000 1.292 10 S CA -0.627 57.565 58.200 -0.013 0.000 1.010 10 S CB 0.352 63.534 63.200 -0.030 0.000 0.944 10 S HN 0.698 nan 8.310 nan 0.000 0.536 11 P HA 0.397 nan 4.420 nan 0.000 0.267 11 P C -0.996 176.277 177.300 -0.045 0.000 1.205 11 P CA -0.013 63.072 63.100 -0.024 0.000 0.765 11 P CB 0.174 31.855 31.700 -0.032 0.000 0.828 12 I N 2.143 122.700 120.570 -0.022 0.000 2.545 12 I HA 0.219 4.395 4.170 0.010 0.000 0.292 12 I C -0.315 175.781 176.117 -0.035 0.000 1.040 12 I CA -1.343 59.938 61.300 -0.030 0.000 1.068 12 I CB 2.319 40.354 38.000 0.059 0.000 1.251 12 I HN -0.032 nan 8.210 nan 0.000 0.424 13 V N 7.882 127.718 119.914 -0.130 0.000 2.439 13 V HA 0.149 4.275 4.120 0.010 0.000 0.271 13 V C -1.894 174.276 176.094 0.126 0.000 1.040 13 V CA -1.233 61.020 62.300 -0.079 0.000 1.002 13 V CB 0.211 31.832 31.823 -0.338 0.000 1.000 13 V HN 0.540 nan 8.190 nan 0.000 0.477 14 P HA 0.231 nan 4.420 nan 0.000 0.274 14 P C 0.667 177.987 177.300 0.033 0.000 1.237 14 P CA -0.375 62.780 63.100 0.090 0.000 0.793 14 P CB 0.913 32.632 31.700 0.033 0.000 0.977 15 R N 1.177 121.612 120.500 -0.108 0.000 2.113 15 R HA -0.223 4.122 4.340 0.010 0.000 0.244 15 R C 1.845 177.769 176.300 -0.628 0.000 1.142 15 R CA 2.026 57.782 56.100 -0.572 0.000 0.953 15 R CB -0.798 29.244 30.300 -0.431 0.000 0.860 15 R HN 0.499 nan 8.270 nan 0.000 0.438 16 N N 0.380 118.902 118.700 -0.297 0.000 2.289 16 N HA -0.156 4.590 4.740 0.010 0.000 0.184 16 N C 1.494 176.923 175.510 -0.135 0.000 1.016 16 N CA 0.999 53.922 53.050 -0.213 0.000 0.872 16 N CB 0.026 38.441 38.487 -0.120 0.000 0.973 16 N HN 0.308 nan 8.380 nan 0.000 0.433 17 E N -0.507 119.654 120.200 -0.066 0.000 2.152 17 E HA -0.108 4.248 4.350 0.010 0.000 0.192 17 E C 0.993 177.690 176.600 0.163 0.000 0.983 17 E CA 0.785 57.215 56.400 0.051 0.000 0.818 17 E CB -0.021 29.733 29.700 0.089 0.000 0.758 17 E HN 0.594 nan 8.360 nan 0.000 0.467 18 W N 0.555 121.913 121.300 0.097 0.000 3.345 18 W HA 0.213 4.876 4.660 0.004 0.000 0.282 18 W C -0.482 176.075 176.519 0.063 0.000 1.302 18 W CA -0.031 57.387 57.345 0.121 0.000 1.724 18 W CB 0.257 29.852 29.460 0.224 0.000 1.104 18 W HN -0.156 nan 8.180 nan 0.000 0.694 19 K N -0.229 120.115 120.400 -0.094 0.000 3.167 19 K HA -0.209 4.117 4.320 0.010 0.000 0.272 19 K C 0.334 176.793 176.600 -0.234 0.000 1.137 19 K CA 1.119 57.334 56.287 -0.120 0.000 0.800 19 K CB -2.423 30.083 32.500 0.010 0.000 1.253 19 K HN 0.324 nan 8.250 nan 0.000 0.497 20 A N 0.884 123.294 122.820 -0.682 0.000 2.498 20 A HA 0.339 4.665 4.320 0.010 0.000 0.239 20 A C 1.020 178.392 177.584 -0.352 0.000 1.068 20 A CA -0.314 51.234 52.037 -0.815 0.000 0.766 20 A CB 0.223 18.296 19.000 -1.546 0.000 1.003 20 A HN 0.342 nan 8.150 nan 0.000 0.497 21 L N 1.270 122.394 121.223 -0.166 0.000 2.499 21 L HA 0.200 4.546 4.340 0.010 0.000 0.281 21 L C 1.249 178.035 176.870 -0.140 0.000 1.234 21 L CA -0.055 54.725 54.840 -0.101 0.000 0.839 21 L CB 0.090 42.136 42.059 -0.021 0.000 1.104 21 L HN 0.845 nan 8.230 nan 0.000 0.500 22 A N 2.331 125.085 122.820 -0.111 0.000 2.462 22 A HA 0.202 4.528 4.320 0.010 0.000 0.243 22 A C 0.399 177.919 177.584 -0.107 0.000 1.076 22 A CA -0.084 51.881 52.037 -0.120 0.000 0.773 22 A CB 0.423 19.369 19.000 -0.091 0.000 1.010 22 A HN 0.680 nan 8.150 nan 0.000 0.493 23 S N 0.380 115.994 115.700 -0.144 0.000 2.562 23 S HA 0.135 4.611 4.470 0.010 0.000 0.281 23 S C 0.616 175.150 174.600 -0.110 0.000 1.333 23 S CA -0.066 58.048 58.200 -0.145 0.000 1.052 23 S CB 0.158 63.199 63.200 -0.266 0.000 0.884 23 S HN 0.646 nan 8.310 nan 0.000 0.506 24 E N 2.079 122.239 120.200 -0.067 0.000 2.501 24 E HA 0.168 4.524 4.350 0.010 0.000 0.200 24 E C -0.331 176.257 176.600 -0.021 0.000 1.016 24 E CA -0.321 56.057 56.400 -0.036 0.000 0.921 24 E CB 0.263 29.956 29.700 -0.011 0.000 1.034 24 E HN 0.520 nan 8.360 nan 0.000 0.468 25 c N 0.623 119.193 118.600 -0.050 0.000 2.605 25 c HA 0.424 5.000 4.570 0.010 0.000 0.404 25 c C 1.579 175.746 174.090 0.127 0.000 1.284 25 c CA -0.183 56.154 56.329 0.013 0.000 2.199 25 c CB 0.749 43.257 42.510 -0.003 0.000 2.647 25 c HN 0.507 nan 8.230 nan 0.000 0.604 26 A N 0.880 123.804 122.820 0.174 0.000 2.226 26 A HA 0.135 4.461 4.320 0.010 0.000 0.207 26 A C 0.881 178.594 177.584 0.214 0.000 1.293 26 A CA 0.236 52.415 52.037 0.236 0.000 0.968 26 A CB -0.099 18.984 19.000 0.139 0.000 1.044 26 A HN 0.799 nan 8.150 nan 0.000 0.493 27 Q N 1.692 121.567 119.800 0.125 0.000 2.293 27 Q HA 0.139 4.484 4.340 0.010 0.000 0.263 27 Q C -0.972 174.948 176.000 -0.133 0.000 1.002 27 Q CA 0.376 56.200 55.803 0.035 0.000 0.910 27 Q CB 0.145 28.884 28.738 0.003 0.000 1.185 27 Q HN 0.596 nan 8.270 nan 0.000 0.401 28 H N 3.153 122.064 119.070 -0.266 0.000 2.472 28 H HA 0.292 4.854 4.556 0.010 0.000 0.335 28 H C 0.132 175.351 175.328 -0.182 0.000 1.136 28 H CA -0.533 55.276 56.048 -0.398 0.000 1.264 28 H CB 1.292 30.816 29.762 -0.396 0.000 1.486 28 H HN 0.445 nan 8.280 nan 0.000 0.517 29 L N 1.283 122.485 121.223 -0.035 0.000 2.417 29 L HA 0.029 4.375 4.340 0.010 0.000 0.268 29 L C 0.937 177.830 176.870 0.038 0.000 1.158 29 L CA -0.050 54.809 54.840 0.031 0.000 0.819 29 L CB 0.855 42.963 42.059 0.081 0.000 1.112 29 L HN 0.446 nan 8.230 nan 0.000 0.458 30 S N 3.727 119.449 115.700 0.036 0.000 2.464 30 S HA 0.442 4.918 4.470 0.010 0.000 0.313 30 S C -0.193 174.428 174.600 0.037 0.000 1.078 30 S CA -0.781 57.434 58.200 0.024 0.000 1.096 30 S CB -0.318 62.888 63.200 0.011 0.000 1.032 30 S HN 0.376 nan 8.310 nan 0.000 0.498 31 L N 5.407 126.652 121.223 0.037 0.000 2.466 31 L HA 0.496 4.842 4.340 0.010 0.000 0.257 31 L C -1.458 175.420 176.870 0.013 0.000 1.189 31 L CA -1.809 53.053 54.840 0.035 0.000 0.813 31 L CB -0.030 42.048 42.059 0.031 0.000 1.118 31 L HN 0.475 nan 8.230 nan 0.000 0.471 32 P HA 0.340 nan 4.420 nan 0.000 0.279 32 P C -1.089 176.229 177.300 0.029 0.000 1.252 32 P CA -0.473 62.631 63.100 0.007 0.000 0.811 32 P CB 1.154 32.846 31.700 -0.012 0.000 1.035 33 L N 1.609 122.862 121.223 0.050 0.000 2.344 33 L HA 0.422 4.767 4.340 0.010 0.000 0.272 33 L C 1.869 178.769 176.870 0.050 0.000 1.035 33 L CA -0.676 54.214 54.840 0.084 0.000 0.807 33 L CB 1.389 43.542 42.059 0.157 0.000 1.237 33 L HN 0.398 nan 8.230 nan 0.000 0.442 34 R N 0.420 120.912 120.500 -0.012 0.000 2.280 34 R HA 0.151 4.497 4.340 0.010 0.000 0.195 34 R C -0.808 175.322 176.300 -0.283 0.000 0.935 34 R CA 0.498 56.455 56.100 -0.237 0.000 1.033 34 R CB 0.347 30.311 30.300 -0.559 0.000 0.964 34 R HN 0.452 nan 8.270 nan 0.000 0.489 35 Y N -1.580 118.887 120.300 0.278 0.000 2.512 35 Y HA 0.448 5.004 4.550 0.009 0.000 0.348 35 Y C -0.632 175.439 175.900 0.285 0.000 0.990 35 Y CA -1.242 57.067 58.100 0.348 0.000 1.033 35 Y CB 2.163 40.891 38.460 0.446 0.000 1.259 35 Y HN -0.404 nan 8.280 nan 0.000 0.461 36 V N 3.185 123.386 119.914 0.479 0.000 2.604 36 V HA 0.562 4.688 4.120 0.010 0.000 0.305 36 V C -0.883 175.393 176.094 0.303 0.000 1.043 36 V CA -0.899 61.590 62.300 0.314 0.000 0.888 36 V CB 1.937 33.900 31.823 0.232 0.000 0.995 36 V HN 0.517 nan 8.190 nan 0.000 0.429 37 V N 4.902 124.935 119.914 0.198 0.000 2.409 37 V HA 0.445 4.571 4.120 0.010 0.000 0.291 37 V C -0.249 175.904 176.094 0.098 0.000 1.020 37 V CA -0.632 61.745 62.300 0.127 0.000 0.848 37 V CB 1.888 33.757 31.823 0.075 0.000 0.990 37 V HN 0.595 nan 8.190 nan 0.000 0.430 38 V N 5.042 125.041 119.914 0.142 0.000 2.407 38 V HA 0.611 4.737 4.120 0.010 0.000 0.278 38 V C 0.411 176.594 176.094 0.149 0.000 1.037 38 V CA -0.036 62.358 62.300 0.156 0.000 0.900 38 V CB 1.676 33.595 31.823 0.161 0.000 0.983 38 V HN 1.051 nan 8.190 nan 0.000 0.459 39 S N 3.616 119.405 115.700 0.149 0.000 2.715 39 S HA 0.740 5.216 4.470 0.010 0.000 0.307 39 S C -0.673 174.102 174.600 0.292 0.000 1.119 39 S CA -0.875 57.451 58.200 0.211 0.000 0.937 39 S CB 1.814 65.111 63.200 0.162 0.000 1.150 39 S HN 0.945 nan 8.310 nan 0.000 0.521 40 H N -2.231 116.978 119.070 0.232 0.000 2.670 40 H HA 0.603 5.165 4.556 0.010 0.000 0.361 40 H C 0.802 176.241 175.328 0.185 0.000 1.169 40 H CA -0.530 55.663 56.048 0.243 0.000 1.198 40 H CB 1.557 31.527 29.762 0.346 0.000 1.700 40 H HN 0.689 nan 8.280 nan 0.000 0.542 41 T N -1.406 113.231 114.554 0.139 0.000 3.023 41 T HA 0.136 4.492 4.350 0.010 0.000 0.266 41 T C 1.591 176.267 174.700 -0.041 0.000 1.093 41 T CA 0.367 62.533 62.100 0.110 0.000 1.129 41 T CB -0.322 68.578 68.868 0.053 0.000 0.899 41 T HN 1.110 nan 8.240 nan 0.000 0.491 42 A N 0.414 122.969 122.820 -0.442 0.000 2.945 42 A HA -0.015 4.311 4.320 0.010 0.000 0.263 42 A C 1.075 178.496 177.584 -0.272 0.000 1.293 42 A CA 1.277 52.981 52.037 -0.555 0.000 0.944 42 A CB -2.222 16.564 19.000 -0.355 0.000 1.093 42 A HN 1.130 nan 8.150 nan 0.000 0.786 43 G N -1.102 107.581 108.800 -0.195 0.000 2.782 43 G HA2 0.569 4.535 3.960 0.010 0.000 0.201 43 G HA3 0.569 4.535 3.960 0.010 0.000 0.201 43 G C 0.255 175.056 174.900 -0.166 0.000 1.374 43 G CA 0.389 45.391 45.100 -0.162 0.000 1.039 43 G HN 0.856 nan 8.290 nan 0.000 0.576 44 S N -0.876 114.742 115.700 -0.137 0.000 2.592 44 S HA 0.461 4.937 4.470 0.010 0.000 0.271 44 S C 0.504 175.040 174.600 -0.107 0.000 1.326 44 S CA -0.359 57.768 58.200 -0.123 0.000 1.024 44 S CB 1.418 64.555 63.200 -0.103 0.000 0.921 44 S HN 0.615 nan 8.310 nan 0.000 0.527 45 S N -0.137 115.506 115.700 -0.094 0.000 2.694 45 S HA 0.736 5.212 4.470 0.010 0.000 0.278 45 S C -0.391 174.187 174.600 -0.036 0.000 1.152 45 S CA -0.557 57.618 58.200 -0.041 0.000 1.010 45 S CB 0.172 63.359 63.200 -0.022 0.000 1.104 45 S HN 1.052 nan 8.310 nan 0.000 0.547 46 c N 1.852 120.449 118.600 -0.005 0.000 3.241 46 c HA 0.729 5.305 4.570 0.010 0.000 0.348 46 c C -0.646 173.455 174.090 0.017 0.000 1.180 46 c CA -0.722 55.595 56.329 -0.020 0.000 1.273 46 c CB 0.620 43.087 42.510 -0.071 0.000 1.620 46 c HN 0.934 nan 8.230 nan 0.000 0.510 47 N N -0.013 118.698 118.700 0.019 0.000 2.307 47 N HA 0.281 5.027 4.740 0.010 0.000 0.248 47 N C -0.352 175.182 175.510 0.040 0.000 1.322 47 N CA 0.433 53.507 53.050 0.040 0.000 0.861 47 N CB 0.507 39.020 38.487 0.042 0.000 1.303 47 N HN 1.172 nan 8.380 nan 0.000 0.498 48 T N -4.191 110.384 114.554 0.035 0.000 2.896 48 T HA 0.520 4.876 4.350 0.010 0.000 0.297 48 T C -2.446 172.294 174.700 0.066 0.000 1.108 48 T CA -1.579 60.549 62.100 0.046 0.000 1.004 48 T CB 2.709 71.596 68.868 0.032 0.000 1.159 48 T HN -0.374 nan 8.240 nan 0.000 0.499 49 P HA -0.077 nan 4.420 nan 0.000 0.215 49 P C 1.741 179.108 177.300 0.112 0.000 1.157 49 P CA 1.929 65.114 63.100 0.141 0.000 0.874 49 P CB -0.251 31.517 31.700 0.113 0.000 0.790 50 A N 0.025 122.887 122.820 0.070 0.000 1.883 50 A HA -0.229 4.097 4.320 0.010 0.000 0.217 50 A C 2.388 179.983 177.584 0.019 0.000 1.186 50 A CA 2.743 54.809 52.037 0.050 0.000 0.624 50 A CB -1.699 17.322 19.000 0.035 0.000 0.822 50 A HN 0.352 nan 8.150 nan 0.000 0.444 51 S N -1.228 114.472 115.700 0.000 0.000 2.406 51 S HA -0.157 4.319 4.470 0.010 0.000 0.228 51 S C 1.887 176.434 174.600 -0.089 0.000 1.020 51 S CA 1.280 59.459 58.200 -0.034 0.000 0.965 51 S CB -1.151 62.032 63.200 -0.028 0.000 0.798 51 S HN 0.566 nan 8.310 nan 0.000 0.488 52 c N 1.594 120.131 118.600 -0.105 0.000 2.450 52 c HA 0.070 4.646 4.570 0.010 0.000 0.279 52 c C 2.993 176.777 174.090 -0.510 0.000 1.335 52 c CA 0.513 56.661 56.329 -0.300 0.000 1.749 52 c CB -1.324 41.030 42.510 -0.260 0.000 1.963 52 c HN 0.638 nan 8.230 nan 0.000 0.501 53 Q N 0.330 120.002 119.800 -0.213 0.000 2.061 53 Q HA -0.278 4.068 4.340 0.010 0.000 0.204 53 Q C 2.242 178.205 176.000 -0.063 0.000 0.984 53 Q CA 1.865 57.633 55.803 -0.058 0.000 0.846 53 Q CB -0.264 28.586 28.738 0.187 0.000 0.902 53 Q HN 0.589 nan 8.270 nan 0.000 0.421 54 Q N 0.559 120.327 119.800 -0.052 0.000 2.124 54 Q HA -0.233 4.113 4.340 0.010 0.000 0.202 54 Q C 1.894 177.833 176.000 -0.101 0.000 0.977 54 Q CA 1.645 57.424 55.803 -0.041 0.000 0.850 54 Q CB -0.088 28.629 28.738 -0.035 0.000 0.901 54 Q HN 0.206 nan 8.270 nan 0.000 0.429 55 Q N -0.477 119.215 119.800 -0.181 0.000 2.119 55 Q HA 0.038 4.384 4.340 0.010 0.000 0.201 55 Q C 1.828 177.661 176.000 -0.278 0.000 0.972 55 Q CA 1.787 57.467 55.803 -0.205 0.000 0.847 55 Q CB -0.676 27.931 28.738 -0.217 0.000 0.903 55 Q HN 0.437 nan 8.270 nan 0.000 0.433 56 A N 0.500 123.036 122.820 -0.473 0.000 1.908 56 A HA -0.213 4.113 4.320 0.010 0.000 0.218 56 A C 2.111 179.492 177.584 -0.339 0.000 1.181 56 A CA 1.621 53.242 52.037 -0.692 0.000 0.627 56 A CB -0.485 17.640 19.000 -1.458 0.000 0.818 56 A HN 0.386 nan 8.150 nan 0.000 0.445 57 R N -0.500 119.984 120.500 -0.027 0.000 2.092 57 R HA -0.104 4.242 4.340 0.010 0.000 0.231 57 R C 1.807 178.175 176.300 0.113 0.000 1.119 57 R CA 1.342 57.577 56.100 0.225 0.000 0.970 57 R CB -0.364 30.061 30.300 0.208 0.000 0.864 57 R HN 0.524 nan 8.270 nan 0.000 0.440 58 N N 0.324 119.029 118.700 0.008 0.000 2.120 58 N HA -0.126 4.620 4.740 0.010 0.000 0.188 58 N C 1.875 177.410 175.510 0.041 0.000 1.024 58 N CA 1.121 54.177 53.050 0.010 0.000 0.852 58 N CB -0.358 38.097 38.487 -0.053 0.000 1.003 58 N HN 0.015 nan 8.380 nan 0.000 0.424 59 V N 1.369 121.257 119.914 -0.043 0.000 2.358 59 V HA -0.199 3.927 4.120 0.010 0.000 0.246 59 V C 2.541 178.533 176.094 -0.171 0.000 1.047 59 V CA 1.524 63.757 62.300 -0.111 0.000 1.035 59 V CB -0.626 31.111 31.823 -0.143 0.000 0.658 59 V HN 0.359 nan 8.190 nan 0.000 0.452 60 Q N -0.584 119.210 119.800 -0.011 0.000 2.084 60 Q HA -0.277 4.069 4.340 0.010 0.000 0.202 60 Q C 2.410 178.474 176.000 0.108 0.000 0.978 60 Q CA 1.914 57.777 55.803 0.099 0.000 0.844 60 Q CB -0.289 28.643 28.738 0.323 0.000 0.898 60 Q HN 0.800 nan 8.270 nan 0.000 0.426 61 H N -0.551 118.554 119.070 0.058 0.000 2.353 61 H HA -0.190 4.373 4.556 0.012 0.000 0.300 61 H C 1.895 177.263 175.328 0.067 0.000 1.090 61 H CA 1.784 57.865 56.048 0.056 0.000 1.327 61 H CB -0.253 29.540 29.762 0.052 0.000 1.383 61 H HN 0.391 nan 8.280 nan 0.000 0.508 62 Y N 1.535 121.824 120.300 -0.019 0.000 2.097 62 Y HA -0.261 4.294 4.550 0.009 0.000 0.282 62 Y C 2.544 178.366 175.900 -0.129 0.000 1.152 62 Y CA 2.275 60.326 58.100 -0.081 0.000 1.136 62 Y CB -1.052 37.376 38.460 -0.053 0.000 0.975 62 Y HN 0.373 nan 8.280 nan 0.000 0.498 63 H N -1.249 117.551 119.070 -0.449 0.000 2.353 63 H HA -0.142 4.421 4.556 0.011 0.000 0.300 63 H C 2.168 177.195 175.328 -0.501 0.000 1.090 63 H CA 1.409 57.023 56.048 -0.723 0.000 1.327 63 H CB 0.027 29.581 29.762 -0.347 0.000 1.383 63 H HN 0.381 nan 8.280 nan 0.000 0.508 64 M N -0.167 119.364 119.600 -0.114 0.000 2.299 64 M HA -0.050 4.436 4.480 0.010 0.000 0.264 64 M C 2.304 178.504 176.300 -0.166 0.000 1.095 64 M CA 1.039 56.290 55.300 -0.082 0.000 1.165 64 M CB 0.181 32.774 32.600 -0.013 0.000 1.349 64 M HN -0.059 nan 8.290 nan 0.000 0.446 65 K N 0.012 120.246 120.400 -0.277 0.000 2.098 65 K HA 0.024 4.350 4.320 0.010 0.000 0.203 65 K C 1.751 178.209 176.600 -0.237 0.000 1.051 65 K CA 1.489 57.593 56.287 -0.305 0.000 0.957 65 K CB -0.281 31.875 32.500 -0.574 0.000 0.738 65 K HN 0.116 nan 8.250 nan 0.000 0.447 66 T N 0.594 114.999 114.554 -0.249 0.000 2.852 66 T HA 0.095 4.451 4.350 0.010 0.000 0.256 66 T C 1.444 176.009 174.700 -0.224 0.000 1.038 66 T CA 1.000 63.011 62.100 -0.149 0.000 1.141 66 T CB 0.010 68.888 68.868 0.016 0.000 0.869 66 T HN 0.071 nan 8.240 nan 0.000 0.439 67 L N 0.346 121.307 121.223 -0.437 0.000 2.509 67 L HA 0.286 4.632 4.340 0.010 0.000 0.222 67 L C 1.904 178.560 176.870 -0.357 0.000 1.123 67 L CA 0.390 54.884 54.840 -0.576 0.000 0.856 67 L CB -0.492 40.783 42.059 -1.307 0.000 0.985 67 L HN 0.502 nan 8.230 nan 0.000 0.456 68 G N -0.821 107.847 108.800 -0.220 0.000 2.160 68 G HA2 -0.243 3.723 3.960 0.010 0.000 0.251 68 G HA3 -0.243 3.723 3.960 0.010 0.000 0.251 68 G C -0.146 174.848 174.900 0.157 0.000 1.008 68 G CA -0.253 44.832 45.100 -0.025 0.000 0.724 68 G HN 0.156 nan 8.290 nan 0.000 0.514 69 W N -0.774 120.458 121.300 -0.112 0.000 2.129 69 W HA 0.523 5.189 4.660 0.010 0.000 0.349 69 W C 1.953 178.425 176.519 -0.077 0.000 1.279 69 W CA -0.955 56.323 57.345 -0.112 0.000 1.306 69 W CB -0.288 29.074 29.460 -0.162 0.000 1.140 69 W HN 0.537 nan 8.180 nan 0.000 0.613 70 c N -1.314 117.378 118.600 0.154 0.000 2.500 70 c HA 0.088 4.664 4.570 0.010 0.000 0.273 70 c C 0.250 174.373 174.090 0.054 0.000 1.428 70 c CA 0.570 56.936 56.329 0.062 0.000 1.766 70 c CB -1.242 41.273 42.510 0.009 0.000 1.817 70 c HN 0.572 nan 8.230 nan 0.000 0.543 71 D N -1.890 118.578 120.400 0.113 0.000 2.764 71 D HA 0.194 4.840 4.640 0.010 0.000 0.293 71 D C -0.975 175.456 176.300 0.218 0.000 1.287 71 D CA -0.415 53.648 54.000 0.106 0.000 0.768 71 D CB 1.422 42.236 40.800 0.023 0.000 1.288 71 D HN 0.010 nan 8.370 nan 0.000 0.426 72 V N 1.566 121.619 119.914 0.232 0.000 2.752 72 V HA 0.308 4.434 4.120 0.010 0.000 0.306 72 V C 1.635 177.916 176.094 0.313 0.000 1.099 72 V CA 1.717 64.206 62.300 0.315 0.000 1.240 72 V CB 0.935 32.918 31.823 0.267 0.000 0.887 72 V HN 0.702 nan 8.190 nan 0.000 0.499 73 G N 5.481 114.552 108.800 0.451 0.000 2.408 73 G HA2 -0.141 3.824 3.960 0.010 0.000 0.217 73 G HA3 -0.141 3.824 3.960 0.010 0.000 0.217 73 G C 0.378 175.264 174.900 -0.023 0.000 1.150 73 G CA 0.318 45.456 45.100 0.063 0.000 0.776 73 G HN 0.721 nan 8.290 nan 0.000 0.542 74 Y N 0.572 121.033 120.300 0.268 0.000 2.336 74 Y HA 0.190 4.746 4.550 0.009 0.000 0.331 74 Y C 1.654 177.537 175.900 -0.028 0.000 1.211 74 Y CA -0.772 57.399 58.100 0.118 0.000 1.346 74 Y CB 0.696 39.193 38.460 0.062 0.000 1.271 74 Y HN -0.085 nan 8.280 nan 0.000 0.538 75 N N 1.412 120.120 118.700 0.013 0.000 2.142 75 N HA -0.089 4.657 4.740 0.010 0.000 0.186 75 N C -0.690 174.286 175.510 -0.891 0.000 1.023 75 N CA 1.362 54.190 53.050 -0.370 0.000 0.852 75 N CB 0.052 38.366 38.487 -0.289 0.000 0.998 75 N HN 0.396 nan 8.380 nan 0.000 0.424 76 F N -0.471 119.426 119.950 -0.088 0.000 2.613 76 F HA 0.461 4.993 4.527 0.008 0.000 0.310 76 F C -0.765 174.962 175.800 -0.122 0.000 1.085 76 F CA -0.999 56.924 58.000 -0.127 0.000 0.945 76 F CB 1.383 40.225 39.000 -0.263 0.000 1.298 76 F HN -0.327 nan 8.300 nan 0.000 0.455 77 L N 3.660 124.921 121.223 0.062 0.000 2.342 77 L HA 0.620 4.966 4.340 0.010 0.000 0.271 77 L C -0.929 175.899 176.870 -0.070 0.000 1.008 77 L CA -0.567 54.216 54.840 -0.095 0.000 0.818 77 L CB 1.613 43.579 42.059 -0.155 0.000 1.296 77 L HN 0.313 nan 8.230 nan 0.000 0.427 78 I N 1.516 121.957 120.570 -0.216 0.000 2.406 78 I HA 0.531 4.707 4.170 0.010 0.000 0.290 78 I C 0.571 176.648 176.117 -0.067 0.000 0.999 78 I CA -0.339 60.828 61.300 -0.220 0.000 1.124 78 I CB 1.237 38.827 38.000 -0.684 0.000 1.289 78 I HN 0.647 nan 8.210 nan 0.000 0.441 79 G N 3.955 112.798 108.800 0.072 0.000 2.437 79 G HA2 0.400 4.366 3.960 0.010 0.000 0.319 79 G HA3 0.400 4.366 3.960 0.010 0.000 0.319 79 G C 0.288 175.261 174.900 0.122 0.000 1.158 79 G CA -0.328 44.822 45.100 0.084 0.000 0.899 79 G HN 0.689 nan 8.290 nan 0.000 0.502 80 E N -0.010 120.267 120.200 0.128 0.000 2.494 80 E HA -0.062 4.294 4.350 0.010 0.000 0.193 80 E C 0.965 177.623 176.600 0.098 0.000 1.074 80 E CA 0.305 56.784 56.400 0.132 0.000 0.867 80 E CB 0.346 30.136 29.700 0.151 0.000 0.924 80 E HN 0.648 nan 8.360 nan 0.000 0.502 81 D N -0.435 120.024 120.400 0.098 0.000 2.363 81 D HA -0.049 4.596 4.640 0.010 0.000 0.220 81 D C 1.357 177.706 176.300 0.081 0.000 0.994 81 D CA 0.811 54.866 54.000 0.091 0.000 0.890 81 D CB -0.076 40.792 40.800 0.113 0.000 0.906 81 D HN 0.172 nan 8.370 nan 0.000 0.530 82 G N -0.177 108.673 108.800 0.084 0.000 2.157 82 G HA2 -0.242 3.724 3.960 0.010 0.000 0.248 82 G HA3 -0.242 3.724 3.960 0.010 0.000 0.248 82 G C -0.004 174.913 174.900 0.027 0.000 0.979 82 G CA 0.339 45.471 45.100 0.054 0.000 0.650 82 G HN 0.414 nan 8.290 nan 0.000 0.529 83 L N 0.233 121.487 121.223 0.052 0.000 2.344 83 L HA 0.734 5.080 4.340 0.010 0.000 0.272 83 L C 0.484 177.307 176.870 -0.079 0.000 1.035 83 L CA -1.389 53.417 54.840 -0.056 0.000 0.807 83 L CB 1.940 43.910 42.059 -0.149 0.000 1.237 83 L HN -0.091 nan 8.230 nan 0.000 0.442 84 V N 1.551 121.342 119.914 -0.205 0.000 2.427 84 V HA 0.293 4.419 4.120 0.010 0.000 0.286 84 V C -0.898 175.022 176.094 -0.289 0.000 1.034 84 V CA -0.475 61.737 62.300 -0.145 0.000 0.893 84 V CB 1.198 32.932 31.823 -0.148 0.000 0.982 84 V HN 0.372 nan 8.190 nan 0.000 0.452 85 Y N 2.184 122.466 120.300 -0.030 0.000 2.331 85 Y HA 0.335 4.888 4.550 0.005 0.000 0.338 85 Y C 0.603 176.581 175.900 0.129 0.000 0.976 85 Y CA -0.662 57.413 58.100 -0.043 0.000 1.137 85 Y CB 1.196 39.404 38.460 -0.420 0.000 1.172 85 Y HN 0.668 nan 8.280 nan 0.000 0.478 86 E N 2.481 122.914 120.200 0.389 0.000 2.415 86 E HA 0.224 4.580 4.350 0.010 0.000 0.260 86 E C 0.284 177.070 176.600 0.311 0.000 1.016 86 E CA 0.192 56.774 56.400 0.303 0.000 0.924 86 E CB 0.520 30.375 29.700 0.259 0.000 0.961 86 E HN 0.952 nan 8.360 nan 0.000 0.459 87 G N 4.200 112.967 108.800 -0.056 0.000 3.387 87 G HA2 0.007 3.973 3.960 0.010 0.000 0.195 87 G HA3 0.007 3.973 3.960 0.010 0.000 0.195 87 G C 0.707 175.547 174.900 -0.099 0.000 1.853 87 G CA -0.358 44.769 45.100 0.046 0.000 0.879 87 G HN 0.573 nan 8.290 nan 0.000 0.651 88 R N 0.503 120.909 120.500 -0.157 0.000 2.237 88 R HA 0.174 4.519 4.340 0.010 0.000 0.219 88 R C 1.424 177.593 176.300 -0.219 0.000 1.080 88 R CA 0.670 56.677 56.100 -0.155 0.000 0.995 88 R CB -0.534 29.741 30.300 -0.042 0.000 0.875 88 R HN 0.791 nan 8.270 nan 0.000 0.462 89 G N 0.107 108.567 108.800 -0.566 0.000 2.681 89 G HA2 -0.293 3.673 3.960 0.010 0.000 0.220 89 G HA3 -0.293 3.673 3.960 0.010 0.000 0.220 89 G C 0.026 174.745 174.900 -0.302 0.000 1.353 89 G CA -0.071 44.644 45.100 -0.641 0.000 0.872 89 G HN 0.413 nan 8.290 nan 0.000 0.557 90 W N -0.013 121.390 121.300 0.172 0.000 2.584 90 W HA 0.138 4.805 4.660 0.011 0.000 0.264 90 W C 2.424 179.028 176.519 0.140 0.000 1.264 90 W CA 0.636 58.119 57.345 0.230 0.000 1.306 90 W CB 0.075 29.679 29.460 0.239 0.000 1.110 90 W HN 0.430 nan 8.180 nan 0.000 0.606 91 N N -1.041 117.865 118.700 0.344 0.000 2.282 91 N HA 0.075 4.820 4.740 0.010 0.000 0.185 91 N C -0.700 174.746 175.510 -0.107 0.000 1.099 91 N CA 0.457 53.607 53.050 0.167 0.000 0.878 91 N CB 0.178 38.765 38.487 0.168 0.000 0.993 91 N HN 0.010 nan 8.380 nan 0.000 0.481 92 F N 0.901 120.815 119.950 -0.061 0.000 2.469 92 F HA 0.266 4.799 4.527 0.011 0.000 0.332 92 F C 0.638 176.402 175.800 -0.061 0.000 1.103 92 F CA -0.781 57.135 58.000 -0.141 0.000 0.979 92 F CB 1.456 40.342 39.000 -0.190 0.000 1.137 92 F HN -0.341 nan 8.300 nan 0.000 0.463 93 T N 2.698 117.287 114.554 0.058 0.000 2.867 93 T HA 0.258 4.614 4.350 0.010 0.000 0.297 93 T C 0.672 175.378 174.700 0.010 0.000 0.989 93 T CA -0.066 62.051 62.100 0.029 0.000 1.159 93 T CB 0.511 69.361 68.868 -0.030 0.000 0.928 93 T HN 0.792 nan 8.240 nan 0.000 0.538 94 G N 1.010 109.826 108.800 0.026 0.000 2.563 94 G HA2 0.548 4.514 3.960 0.010 0.000 0.283 94 G HA3 0.548 4.514 3.960 0.010 0.000 0.283 94 G C -0.531 174.166 174.900 -0.338 0.000 1.309 94 G CA -0.617 44.482 45.100 -0.002 0.000 1.022 94 G HN 0.945 nan 8.290 nan 0.000 0.501 95 A N -0.409 122.174 122.820 -0.396 0.000 2.943 95 A HA 0.627 4.953 4.320 0.010 0.000 0.327 95 A C -0.096 177.177 177.584 -0.518 0.000 1.141 95 A CA -0.269 51.343 52.037 -0.708 0.000 0.773 95 A CB 0.081 18.411 19.000 -1.116 0.000 1.143 95 A HN 0.986 nan 8.150 nan 0.000 0.463 96 H N -2.306 116.625 119.070 -0.232 0.000 3.678 96 H HA 0.321 4.883 4.556 0.010 0.000 0.246 96 H C 0.616 175.894 175.328 -0.083 0.000 1.016 96 H CA 0.641 56.614 56.048 -0.125 0.000 1.104 96 H CB 0.617 30.383 29.762 0.007 0.000 1.449 96 H HN 0.240 nan 8.280 nan 0.000 0.606 97 S N 0.140 115.797 115.700 -0.071 0.000 3.009 97 S HA 0.552 5.028 4.470 0.010 0.000 0.254 97 S C 0.373 175.076 174.600 0.171 0.000 1.004 97 S CA 0.025 58.300 58.200 0.126 0.000 1.119 97 S CB 1.133 64.489 63.200 0.261 0.000 1.075 97 S HN 0.999 nan 8.310 nan 0.000 0.618 98 G N 1.132 109.986 108.800 0.090 0.000 2.692 98 G HA2 -0.158 3.808 3.960 0.010 0.000 0.686 98 G HA3 -0.158 3.808 3.960 0.010 0.000 0.686 98 G C -0.055 174.926 174.900 0.135 0.000 1.243 98 G CA -0.674 44.529 45.100 0.172 0.000 0.782 98 G HN 0.400 nan 8.290 nan 0.000 0.625 99 H N 0.442 119.502 119.070 -0.017 0.000 2.426 99 H HA -0.081 4.481 4.556 0.010 0.000 0.298 99 H C 2.601 177.896 175.328 -0.055 0.000 1.107 99 H CA 1.790 57.800 56.048 -0.064 0.000 1.298 99 H CB 0.275 30.000 29.762 -0.062 0.000 1.377 99 H HN 0.331 nan 8.280 nan 0.000 0.519 100 L N -1.260 120.018 121.223 0.091 0.000 2.270 100 L HA -0.091 4.255 4.340 0.010 0.000 0.210 100 L C 1.870 178.598 176.870 -0.238 0.000 1.104 100 L CA 0.429 55.215 54.840 -0.092 0.000 0.804 100 L CB -0.106 41.860 42.059 -0.155 0.000 0.937 100 L HN 0.252 nan 8.230 nan 0.000 0.450 101 W N -0.122 121.168 121.300 -0.017 0.000 2.576 101 W HA 0.020 4.686 4.660 0.010 0.000 0.275 101 W C 2.381 178.896 176.519 -0.007 0.000 1.241 101 W CA -0.037 57.301 57.345 -0.011 0.000 1.328 101 W CB -0.198 29.264 29.460 0.003 0.000 1.092 101 W HN 0.071 nan 8.180 nan 0.000 0.586 102 N N 0.863 119.598 118.700 0.060 0.000 2.037 102 N HA -0.192 4.554 4.740 0.010 0.000 0.196 102 N C -0.966 174.550 175.510 0.009 0.000 1.034 102 N CA 1.949 54.919 53.050 -0.134 0.000 0.861 102 N CB -2.198 36.089 38.487 -0.334 0.000 1.039 102 N HN 0.115 nan 8.380 nan 0.000 0.427 103 P HA -0.014 nan 4.420 nan 0.000 0.237 103 P C 0.833 178.177 177.300 0.073 0.000 1.178 103 P CA 1.017 64.128 63.100 0.018 0.000 0.766 103 P CB -0.169 31.518 31.700 -0.021 0.000 0.876 104 M N -2.646 117.026 119.600 0.119 0.000 2.502 104 M HA 0.343 4.828 4.480 0.010 0.000 0.351 104 M C -0.135 176.386 176.300 0.368 0.000 1.118 104 M CA -0.367 55.050 55.300 0.195 0.000 0.952 104 M CB 0.549 33.234 32.600 0.141 0.000 1.424 104 M HN -0.230 nan 8.290 nan 0.000 0.529 105 S N 0.033 115.957 115.700 0.373 0.000 2.588 105 S HA 0.759 5.235 4.470 0.010 0.000 0.275 105 S C -0.782 174.037 174.600 0.366 0.000 1.130 105 S CA -0.909 57.558 58.200 0.445 0.000 0.855 105 S CB 2.146 65.681 63.200 0.558 0.000 1.116 105 S HN 0.199 nan 8.310 nan 0.000 0.472 106 I N 1.836 122.582 120.570 0.293 0.000 2.331 106 I HA 0.455 4.631 4.170 0.010 0.000 0.292 106 I C 0.826 176.945 176.117 0.004 0.000 0.998 106 I CA -0.140 61.281 61.300 0.202 0.000 1.267 106 I CB 0.803 38.967 38.000 0.274 0.000 1.386 106 I HN 1.005 nan 8.210 nan 0.000 0.476 107 G N 7.622 116.195 108.800 -0.378 0.000 2.347 107 G HA2 0.630 4.596 3.960 0.010 0.000 0.314 107 G HA3 0.630 4.596 3.960 0.010 0.000 0.314 107 G C -0.398 174.378 174.900 -0.207 0.000 1.126 107 G CA -0.405 44.277 45.100 -0.697 0.000 0.929 107 G HN 0.636 nan 8.290 nan 0.000 0.441 108 I N 0.134 120.657 120.570 -0.077 0.000 2.441 108 I HA 0.811 4.987 4.170 0.010 0.000 0.295 108 I C -0.424 175.607 176.117 -0.143 0.000 0.994 108 I CA -0.792 60.472 61.300 -0.060 0.000 1.144 108 I CB 2.559 40.535 38.000 -0.039 0.000 1.314 108 I HN 0.298 nan 8.210 nan 0.000 0.445 109 S N 5.314 120.821 115.700 -0.321 0.000 2.532 109 S HA 0.621 5.097 4.470 0.010 0.000 0.299 109 S C -0.888 173.534 174.600 -0.296 0.000 1.105 109 S CA -0.490 57.469 58.200 -0.401 0.000 1.018 109 S CB 0.713 63.173 63.200 -1.233 0.000 1.021 109 S HN 0.462 nan 8.310 nan 0.000 0.483 110 F N 4.087 123.992 119.950 -0.076 0.000 2.472 110 F HA 0.344 4.876 4.527 0.009 0.000 0.364 110 F C 0.988 176.858 175.800 0.116 0.000 1.090 110 F CA -0.233 57.773 58.000 0.010 0.000 1.188 110 F CB 0.607 39.559 39.000 -0.079 0.000 1.105 110 F HN 0.362 nan 8.300 nan 0.000 0.536 111 M N 3.934 123.642 119.600 0.180 0.000 2.292 111 M HA 0.423 4.909 4.480 0.010 0.000 0.342 111 M C 0.588 176.998 176.300 0.184 0.000 1.538 111 M CA 0.376 55.730 55.300 0.090 0.000 1.163 111 M CB -0.196 32.372 32.600 -0.054 0.000 1.823 111 M HN 0.870 nan 8.290 nan 0.000 0.462 112 G N 3.192 112.017 108.800 0.042 0.000 2.346 112 G HA2 -0.085 3.881 3.960 0.010 0.000 0.294 112 G HA3 -0.085 3.881 3.960 0.010 0.000 0.294 112 G C -1.907 172.705 174.900 -0.480 0.000 1.294 112 G CA -1.030 43.931 45.100 -0.231 0.000 0.962 112 G HN 0.720 nan 8.290 nan 0.000 0.508 113 N N -0.762 117.495 118.700 -0.738 0.000 2.442 113 N HA 0.643 5.389 4.740 0.010 0.000 0.274 113 N C -0.692 174.469 175.510 -0.581 0.000 1.002 113 N CA -0.736 51.986 53.050 -0.548 0.000 0.910 113 N CB 0.921 39.196 38.487 -0.353 0.000 1.244 113 N HN 0.510 nan 8.380 nan 0.000 0.492 114 Y N 3.465 123.946 120.300 0.302 0.000 2.751 114 Y HA 0.248 4.803 4.550 0.008 0.000 0.289 114 Y C 1.243 177.141 175.900 -0.004 0.000 1.110 114 Y CA -0.550 57.596 58.100 0.076 0.000 1.251 114 Y CB 0.350 38.796 38.460 -0.023 0.000 1.178 114 Y HN 0.574 nan 8.280 nan 0.000 0.540 115 M N -0.127 119.519 119.600 0.076 0.000 2.132 115 M HA -0.143 4.343 4.480 0.010 0.000 0.263 115 M C 0.549 176.837 176.300 -0.020 0.000 1.065 115 M CA 1.678 56.982 55.300 0.007 0.000 1.122 115 M CB -0.242 32.366 32.600 0.013 0.000 1.365 115 M HN 0.327 nan 8.290 nan 0.000 0.411 116 D N -0.039 120.356 120.400 -0.008 0.000 2.469 116 D HA 0.173 4.819 4.640 0.010 0.000 0.213 116 D C 0.256 176.562 176.300 0.010 0.000 1.135 116 D CA 0.122 54.117 54.000 -0.008 0.000 0.834 116 D CB 0.946 41.737 40.800 -0.015 0.000 1.009 116 D HN 0.415 nan 8.370 nan 0.000 0.507 117 R N -0.770 119.754 120.500 0.040 0.000 2.716 117 R HA 0.535 4.881 4.340 0.010 0.000 0.271 117 R C -0.785 175.600 176.300 0.142 0.000 1.028 117 R CA -0.944 55.198 56.100 0.071 0.000 0.883 117 R CB 1.167 31.506 30.300 0.066 0.000 1.250 117 R HN -0.174 nan 8.270 nan 0.000 0.465 118 V N -1.770 118.197 119.914 0.089 0.000 2.837 118 V HA 0.647 4.773 4.120 0.010 0.000 0.310 118 V C -2.376 173.741 176.094 0.038 0.000 1.059 118 V CA -2.434 59.876 62.300 0.017 0.000 1.004 118 V CB 0.705 32.495 31.823 -0.054 0.000 1.045 118 V HN 0.701 nan 8.190 nan 0.000 0.465 119 P HA 0.218 nan 4.420 nan 0.000 0.270 119 P C 0.140 177.435 177.300 -0.008 0.000 1.223 119 P CA 0.052 63.048 63.100 -0.175 0.000 0.785 119 P CB 0.071 31.489 31.700 -0.471 0.000 0.923 120 T N -0.603 113.993 114.554 0.071 0.000 2.856 120 T HA 0.112 4.468 4.350 0.010 0.000 0.306 120 T C -1.788 172.951 174.700 0.066 0.000 1.062 120 T CA -1.135 61.006 62.100 0.068 0.000 1.083 120 T CB -0.435 68.479 68.868 0.078 0.000 0.984 120 T HN 0.212 nan 8.240 nan 0.000 0.542 121 P HA -0.200 nan 4.420 nan 0.000 0.216 121 P C 1.986 179.322 177.300 0.059 0.000 1.150 121 P CA 1.236 64.368 63.100 0.053 0.000 0.843 121 P CB -0.081 31.642 31.700 0.037 0.000 0.787 122 Q N -0.448 119.387 119.800 0.057 0.000 2.226 122 Q HA -0.125 4.221 4.340 0.010 0.000 0.204 122 Q C 1.922 177.967 176.000 0.075 0.000 0.975 122 Q CA 1.945 57.780 55.803 0.052 0.000 0.866 122 Q CB -1.078 27.687 28.738 0.045 0.000 0.915 122 Q HN 0.142 nan 8.270 nan 0.000 0.440 123 A N 1.673 124.563 122.820 0.117 0.000 1.897 123 A HA -0.075 4.251 4.320 0.010 0.000 0.215 123 A C 2.179 179.927 177.584 0.273 0.000 1.181 123 A CA 1.080 53.229 52.037 0.187 0.000 0.620 123 A CB -0.314 18.845 19.000 0.265 0.000 0.821 123 A HN 0.330 nan 8.150 nan 0.000 0.443 124 I N 0.014 120.738 120.570 0.257 0.000 2.179 124 I HA -0.206 3.970 4.170 0.010 0.000 0.242 124 I C 2.541 178.717 176.117 0.097 0.000 1.088 124 I CA 1.410 62.877 61.300 0.278 0.000 1.357 124 I CB -1.366 36.751 38.000 0.195 0.000 1.051 124 I HN 0.355 nan 8.210 nan 0.000 0.409 125 R N 0.613 121.136 120.500 0.038 0.000 2.091 125 R HA -0.141 4.205 4.340 0.010 0.000 0.238 125 R C 2.350 178.627 176.300 -0.038 0.000 1.136 125 R CA 1.597 57.682 56.100 -0.026 0.000 0.959 125 R CB -0.399 29.893 30.300 -0.013 0.000 0.856 125 R HN 0.379 nan 8.270 nan 0.000 0.437 126 A N 1.205 124.019 122.820 -0.011 0.000 1.902 126 A HA -0.116 4.210 4.320 0.010 0.000 0.217 126 A C 2.374 179.909 177.584 -0.082 0.000 1.181 126 A CA 1.712 53.721 52.037 -0.048 0.000 0.623 126 A CB -0.588 18.386 19.000 -0.042 0.000 0.818 126 A HN 0.403 nan 8.150 nan 0.000 0.443 127 A N -0.835 121.955 122.820 -0.050 0.000 1.902 127 A HA -0.194 4.132 4.320 0.010 0.000 0.217 127 A C 2.135 179.668 177.584 -0.086 0.000 1.181 127 A CA 1.590 53.594 52.037 -0.054 0.000 0.623 127 A CB -0.531 18.568 19.000 0.164 0.000 0.818 127 A HN 0.648 nan 8.150 nan 0.000 0.443 128 Q N -0.854 118.840 119.800 -0.176 0.000 2.119 128 Q HA -0.085 4.261 4.340 0.010 0.000 0.201 128 Q C 2.219 178.134 176.000 -0.141 0.000 0.972 128 Q CA 1.040 56.678 55.803 -0.274 0.000 0.847 128 Q CB -0.376 28.107 28.738 -0.426 0.000 0.903 128 Q HN 0.689 nan 8.270 nan 0.000 0.433 129 G N 1.327 110.063 108.800 -0.107 0.000 2.418 129 G HA2 -0.261 3.705 3.960 0.010 0.000 0.217 129 G HA3 -0.261 3.705 3.960 0.010 0.000 0.217 129 G C 1.405 176.269 174.900 -0.059 0.000 1.158 129 G CA 0.615 45.671 45.100 -0.073 0.000 0.771 129 G HN 0.249 nan 8.290 nan 0.000 0.545 130 L N 0.515 121.689 121.223 -0.082 0.000 2.046 130 L HA 0.058 4.404 4.340 0.010 0.000 0.208 130 L C 2.694 179.587 176.870 0.039 0.000 1.077 130 L CA 1.423 56.215 54.840 -0.081 0.000 0.747 130 L CB -0.383 41.528 42.059 -0.247 0.000 0.896 130 L HN 0.213 nan 8.230 nan 0.000 0.432 131 L N -0.926 120.297 121.223 0.000 0.000 2.093 131 L HA -0.122 4.224 4.340 0.010 0.000 0.208 131 L C 2.682 179.528 176.870 -0.040 0.000 1.085 131 L CA 1.013 55.853 54.840 -0.001 0.000 0.755 131 L CB -1.053 41.015 42.059 0.015 0.000 0.904 131 L HN 0.365 nan 8.230 nan 0.000 0.435 132 A N -0.469 122.337 122.820 -0.023 0.000 1.908 132 A HA -0.298 4.028 4.320 0.010 0.000 0.218 132 A C 2.523 180.073 177.584 -0.057 0.000 1.181 132 A CA 1.939 53.964 52.037 -0.020 0.000 0.627 132 A CB -1.269 17.719 19.000 -0.020 0.000 0.818 132 A HN 0.605 nan 8.150 nan 0.000 0.445 133 c N -0.434 118.132 118.600 -0.056 0.000 2.425 133 c HA 0.063 4.639 4.570 0.010 0.000 0.277 133 c C 2.902 176.828 174.090 -0.273 0.000 1.280 133 c CA 1.125 57.396 56.329 -0.096 0.000 1.744 133 c CB -1.648 40.854 42.510 -0.014 0.000 1.989 133 c HN 0.602 nan 8.230 nan 0.000 0.491 134 G N 0.274 108.869 108.800 -0.342 0.000 2.440 134 G HA2 -0.164 3.801 3.960 0.010 0.000 0.218 134 G HA3 -0.164 3.801 3.960 0.010 0.000 0.218 134 G C 1.726 176.336 174.900 -0.484 0.000 1.154 134 G CA 1.455 46.068 45.100 -0.812 0.000 0.767 134 G HN 0.477 nan 8.290 nan 0.000 0.552 135 V N 1.351 121.110 119.914 -0.257 0.000 2.379 135 V HA -0.047 4.078 4.120 0.010 0.000 0.245 135 V C 3.310 179.332 176.094 -0.119 0.000 1.044 135 V CA 1.861 64.084 62.300 -0.129 0.000 1.036 135 V CB -0.738 31.089 31.823 0.007 0.000 0.664 135 V HN 0.476 nan 8.190 nan 0.000 0.453 136 A N -0.729 122.018 122.820 -0.121 0.000 1.908 136 A HA -0.272 4.054 4.320 0.010 0.000 0.218 136 A C 2.087 179.595 177.584 -0.127 0.000 1.181 136 A CA 1.866 53.845 52.037 -0.097 0.000 0.627 136 A CB -0.386 18.566 19.000 -0.081 0.000 0.818 136 A HN 0.643 nan 8.150 nan 0.000 0.445 137 Q N -2.098 117.577 119.800 -0.209 0.000 2.319 137 Q HA 0.291 4.637 4.340 0.010 0.000 0.202 137 Q C 0.958 176.822 176.000 -0.227 0.000 0.896 137 Q CA 0.352 56.022 55.803 -0.222 0.000 0.942 137 Q CB 0.433 28.988 28.738 -0.304 0.000 1.083 137 Q HN 0.898 nan 8.270 nan 0.000 0.510 138 G N 0.416 109.084 108.800 -0.221 0.000 2.141 138 G HA2 -0.319 3.647 3.960 0.010 0.000 0.231 138 G HA3 -0.319 3.647 3.960 0.010 0.000 0.231 138 G C 0.749 175.538 174.900 -0.186 0.000 0.984 138 G CA 0.252 45.255 45.100 -0.163 0.000 0.660 138 G HN 0.427 nan 8.290 nan 0.000 0.525 139 A N -0.796 121.826 122.820 -0.331 0.000 1.970 139 A HA 0.636 4.962 4.320 0.010 0.000 0.216 139 A C 1.138 178.643 177.584 -0.132 0.000 1.170 139 A CA 1.184 53.061 52.037 -0.266 0.000 0.645 139 A CB 0.087 18.733 19.000 -0.590 0.000 0.816 139 A HN 0.775 nan 8.150 nan 0.000 0.447 140 L N 0.052 121.162 121.223 -0.188 0.000 2.346 140 L HA 0.409 4.755 4.340 0.010 0.000 0.276 140 L C -0.166 176.687 176.870 -0.028 0.000 1.006 140 L CA -0.986 53.785 54.840 -0.116 0.000 0.817 140 L CB 1.763 43.638 42.059 -0.306 0.000 1.272 140 L HN 0.187 nan 8.230 nan 0.000 0.421 141 R N 0.632 121.159 120.500 0.045 0.000 2.638 141 R HA -0.032 4.314 4.340 0.010 0.000 0.268 141 R C 1.345 177.748 176.300 0.172 0.000 1.006 141 R CA 0.344 56.492 56.100 0.081 0.000 1.088 141 R CB 0.475 30.814 30.300 0.066 0.000 0.950 141 R HN 0.830 nan 8.270 nan 0.000 0.419 142 S N 1.605 117.379 115.700 0.124 0.000 2.400 142 S HA -0.198 4.278 4.470 0.010 0.000 0.232 142 S C 1.027 175.767 174.600 0.233 0.000 1.025 142 S CA 1.495 59.791 58.200 0.160 0.000 0.993 142 S CB -0.276 62.976 63.200 0.086 0.000 0.808 142 S HN 0.803 nan 8.310 nan 0.000 0.478 143 N N 1.004 119.802 118.700 0.164 0.000 2.321 143 N HA 0.109 4.854 4.740 0.010 0.000 0.242 143 N C -0.028 175.555 175.510 0.121 0.000 1.141 143 N CA -0.907 52.211 53.050 0.113 0.000 0.864 143 N CB -1.189 37.315 38.487 0.028 0.000 1.100 143 N HN 0.692 nan 8.380 nan 0.000 0.510 144 Y N -0.818 119.583 120.300 0.169 0.000 2.709 144 Y HA 0.269 4.825 4.550 0.010 0.000 0.348 144 Y C -0.091 175.920 175.900 0.185 0.000 1.267 144 Y CA -1.237 56.910 58.100 0.078 0.000 1.486 144 Y CB 0.298 38.764 38.460 0.010 0.000 1.356 144 Y HN -0.162 nan 8.280 nan 0.000 0.639 145 V N 5.062 125.096 119.914 0.199 0.000 2.394 145 V HA 0.218 4.344 4.120 0.010 0.000 0.282 145 V C -0.227 176.132 176.094 0.442 0.000 1.031 145 V CA -0.826 61.609 62.300 0.225 0.000 0.881 145 V CB 0.963 32.950 31.823 0.273 0.000 0.982 145 V HN 0.783 nan 8.190 nan 0.000 0.451 146 L N 6.826 128.254 121.223 0.341 0.000 2.305 146 L HA 0.510 4.856 4.340 0.010 0.000 0.281 146 L C -0.065 176.941 176.870 0.227 0.000 1.085 146 L CA 0.526 55.619 54.840 0.423 0.000 0.813 146 L CB 0.493 42.868 42.059 0.526 0.000 1.157 146 L HN 0.587 nan 8.230 nan 0.000 0.436 147 K N 3.570 124.117 120.400 0.245 0.000 2.375 147 K HA 0.644 4.970 4.320 0.010 0.000 0.249 147 K C -0.407 176.333 176.600 0.234 0.000 0.942 147 K CA -0.877 55.495 56.287 0.142 0.000 0.806 147 K CB 1.825 34.300 32.500 -0.041 0.000 1.227 147 K HN 0.783 nan 8.250 nan 0.000 0.430 148 G N -0.171 108.833 108.800 0.341 0.000 2.448 148 G HA2 0.041 4.007 3.960 0.010 0.000 0.285 148 G HA3 0.041 4.007 3.960 0.010 0.000 0.285 148 G C 0.514 175.506 174.900 0.154 0.000 1.176 148 G CA -0.149 45.132 45.100 0.301 0.000 0.852 148 G HN 0.898 nan 8.290 nan 0.000 0.530 149 H N 1.196 120.270 119.070 0.007 0.000 2.353 149 H HA -0.216 4.346 4.556 0.010 0.000 0.298 149 H C 2.601 177.865 175.328 -0.107 0.000 1.103 149 H CA 1.797 57.825 56.048 -0.033 0.000 1.293 149 H CB 0.290 30.073 29.762 0.035 0.000 1.372 149 H HN 0.616 nan 8.280 nan 0.000 0.501 150 R N 0.272 120.698 120.500 -0.122 0.000 2.237 150 R HA -0.085 4.261 4.340 0.010 0.000 0.219 150 R C 0.953 177.147 176.300 -0.177 0.000 1.080 150 R CA 1.616 57.562 56.100 -0.257 0.000 0.995 150 R CB 0.002 30.049 30.300 -0.421 0.000 0.875 150 R HN 0.333 nan 8.270 nan 0.000 0.462 151 D N 0.883 121.224 120.400 -0.098 0.000 2.347 151 D HA -0.053 4.593 4.640 0.010 0.000 0.215 151 D C 1.598 177.788 176.300 -0.184 0.000 0.976 151 D CA 1.274 55.234 54.000 -0.066 0.000 0.884 151 D CB 0.781 41.593 40.800 0.021 0.000 0.915 151 D HN 0.374 nan 8.370 nan 0.000 0.526 152 V N -3.844 115.902 119.914 -0.281 0.000 3.451 152 V HA 0.293 4.419 4.120 0.010 0.000 0.288 152 V C 0.139 176.110 176.094 -0.205 0.000 1.502 152 V CA -0.188 61.832 62.300 -0.467 0.000 1.026 152 V CB 0.859 31.872 31.823 -1.349 0.000 0.840 152 V HN -0.201 nan 8.190 nan 0.000 0.437 153 Q N 0.666 120.400 119.800 -0.110 0.000 2.501 153 Q HA 0.537 4.883 4.340 0.010 0.000 0.288 153 Q C -1.142 174.788 176.000 -0.116 0.000 1.051 153 Q CA -0.598 55.173 55.803 -0.053 0.000 0.788 153 Q CB 2.773 31.517 28.738 0.011 0.000 1.469 153 Q HN 0.436 nan 8.270 nan 0.000 0.416 154 R N 0.716 121.171 120.500 -0.075 0.000 2.325 154 R HA 0.420 4.766 4.340 0.010 0.000 0.323 154 R C -0.003 176.224 176.300 -0.121 0.000 1.177 154 R CA 0.140 56.191 56.100 -0.081 0.000 1.018 154 R CB 0.277 30.557 30.300 -0.032 0.000 1.070 154 R HN 0.488 nan 8.270 nan 0.000 0.495 155 T N 0.953 115.399 114.554 -0.180 0.000 2.770 155 T HA 0.135 4.491 4.350 0.010 0.000 0.323 155 T C -0.134 174.442 174.700 -0.207 0.000 1.683 155 T CA -0.766 61.213 62.100 -0.201 0.000 1.024 155 T CB 1.009 69.650 68.868 -0.378 0.000 1.557 155 T HN 0.228 nan 8.240 nan 0.000 0.494 156 L N 1.671 122.805 121.223 -0.148 0.000 2.529 156 L HA 0.301 4.647 4.340 0.010 0.000 0.223 156 L C 1.638 178.359 176.870 -0.249 0.000 1.113 156 L CA 0.522 55.256 54.840 -0.177 0.000 0.861 156 L CB -0.890 41.114 42.059 -0.091 0.000 1.012 156 L HN 0.739 nan 8.230 nan 0.000 0.461 157 S N 2.827 118.412 115.700 -0.191 0.000 2.558 157 S HA 0.035 4.511 4.470 0.010 0.000 0.291 157 S C -1.531 172.921 174.600 -0.246 0.000 1.306 157 S CA -0.577 57.466 58.200 -0.261 0.000 1.056 157 S CB 0.601 63.917 63.200 0.192 0.000 0.836 157 S HN 0.092 nan 8.310 nan 0.000 0.504 158 P HA 0.277 nan 4.420 nan 0.000 0.249 158 P C 0.291 177.137 177.300 -0.756 0.000 1.583 158 P CA 0.222 63.049 63.100 -0.455 0.000 0.988 158 P CB -0.706 30.922 31.700 -0.119 0.000 1.530 159 G N 0.704 109.099 108.800 -0.675 0.000 2.788 159 G HA2 -0.204 3.762 3.960 0.010 0.000 0.686 159 G HA3 -0.204 3.762 3.960 0.010 0.000 0.686 159 G C 0.539 175.302 174.900 -0.228 0.000 1.147 159 G CA -0.502 44.398 45.100 -0.334 0.000 0.755 159 G HN 0.157 nan 8.290 nan 0.000 0.634 160 N N 0.167 118.740 118.700 -0.212 0.000 2.037 160 N HA -0.241 4.505 4.740 0.010 0.000 0.196 160 N C 2.309 177.469 175.510 -0.584 0.000 1.034 160 N CA 2.057 54.893 53.050 -0.357 0.000 0.861 160 N CB -0.045 38.287 38.487 -0.258 0.000 1.039 160 N HN 0.728 nan 8.380 nan 0.000 0.427 161 Q N 0.246 119.857 119.800 -0.315 0.000 2.083 161 Q HA -0.087 4.259 4.340 0.010 0.000 0.198 161 Q C 2.226 178.099 176.000 -0.212 0.000 0.969 161 Q CA 0.736 56.396 55.803 -0.238 0.000 0.838 161 Q CB -0.214 28.478 28.738 -0.077 0.000 0.900 161 Q HN 0.314 nan 8.270 nan 0.000 0.436 162 L N 0.198 121.304 121.223 -0.196 0.000 2.046 162 L HA -0.183 4.163 4.340 0.010 0.000 0.208 162 L C 2.227 178.916 176.870 -0.301 0.000 1.077 162 L CA 1.691 56.349 54.840 -0.303 0.000 0.747 162 L CB -0.901 40.930 42.059 -0.379 0.000 0.896 162 L HN 0.139 nan 8.230 nan 0.000 0.432 163 Y N 0.216 120.296 120.300 -0.366 0.000 2.128 163 Y HA -0.312 4.243 4.550 0.009 0.000 0.284 163 Y C 2.629 178.376 175.900 -0.255 0.000 1.154 163 Y CA 2.315 60.226 58.100 -0.315 0.000 1.149 163 Y CB -0.638 37.671 38.460 -0.251 0.000 0.976 163 Y HN 0.486 nan 8.280 nan 0.000 0.505 164 H N -1.729 117.184 119.070 -0.262 0.000 2.387 164 H HA -0.182 4.380 4.556 0.010 0.000 0.299 164 H C 2.096 177.199 175.328 -0.375 0.000 1.090 164 H CA 0.812 56.662 56.048 -0.331 0.000 1.332 164 H CB -0.126 29.541 29.762 -0.158 0.000 1.386 164 H HN 0.281 nan 8.280 nan 0.000 0.516 165 L N 1.118 122.209 121.223 -0.220 0.000 1.989 165 L HA -0.168 4.178 4.340 0.010 0.000 0.211 165 L C 2.292 178.839 176.870 -0.538 0.000 1.071 165 L CA 1.446 56.128 54.840 -0.263 0.000 0.749 165 L CB -0.614 41.304 42.059 -0.236 0.000 0.890 165 L HN 0.364 nan 8.230 nan 0.000 0.431 166 I N -2.722 117.321 120.570 -0.879 0.000 2.614 166 I HA -0.194 3.982 4.170 0.010 0.000 0.258 166 I C 2.059 177.655 176.117 -0.868 0.000 1.189 166 I CA 1.184 61.717 61.300 -1.279 0.000 1.462 166 I CB -1.104 36.200 38.000 -1.160 0.000 1.092 166 I HN 0.319 nan 8.210 nan 0.000 0.442 167 Q N 0.971 120.163 119.800 -1.014 0.000 2.364 167 Q HA -0.110 4.236 4.340 0.010 0.000 0.209 167 Q C 0.979 176.678 176.000 -0.502 0.000 0.977 167 Q CA 1.053 56.078 55.803 -1.296 0.000 0.885 167 Q CB -0.341 27.754 28.738 -1.072 0.000 0.941 167 Q HN 0.650 nan 8.270 nan 0.000 0.464 168 N N -1.003 117.541 118.700 -0.261 0.000 2.236 168 N HA -0.012 4.734 4.740 0.010 0.000 0.196 168 N C -0.480 175.168 175.510 0.231 0.000 1.114 168 N CA 0.163 53.212 53.050 -0.001 0.000 0.859 168 N CB 0.317 38.812 38.487 0.013 0.000 0.982 168 N HN 0.129 nan 8.380 nan 0.000 0.493 169 W N 2.989 124.287 121.300 -0.003 0.000 2.161 169 W HA 0.297 4.962 4.660 0.009 0.000 0.344 169 W C -1.688 174.898 176.519 0.112 0.000 1.262 169 W CA -2.144 55.247 57.345 0.077 0.000 1.270 169 W CB -0.722 28.816 29.460 0.129 0.000 1.126 169 W HN -0.083 nan 8.180 nan 0.000 0.598 170 P HA -0.034 nan 4.420 nan 0.000 0.269 170 P C -0.590 176.860 177.300 0.249 0.000 1.209 170 P CA 0.788 63.976 63.100 0.148 0.000 0.776 170 P CB 0.761 32.525 31.700 0.106 0.000 0.876 171 H N -2.984 116.078 119.070 -0.013 0.000 4.089 171 H HA -0.220 4.342 4.556 0.010 0.000 0.142 171 H C 0.070 175.407 175.328 0.015 0.000 0.778 171 H CA 1.114 57.069 56.048 -0.155 0.000 1.258 171 H CB -2.583 26.837 29.762 -0.571 0.000 0.810 171 H HN 0.442 nan 8.280 nan 0.000 0.487 172 Y N 2.678 123.062 120.300 0.141 0.000 2.497 172 Y HA 0.346 4.902 4.550 0.010 0.000 0.334 172 Y C 0.812 176.747 175.900 0.058 0.000 1.199 172 Y CA 0.690 58.853 58.100 0.105 0.000 1.425 172 Y CB 0.489 38.983 38.460 0.057 0.000 1.291 172 Y HN 0.317 nan 8.280 nan 0.000 0.562 173 R N 3.523 123.676 120.500 -0.578 0.000 2.536 173 R HA 0.528 4.874 4.340 0.010 0.000 0.269 173 R C -0.694 175.386 176.300 -0.366 0.000 1.113 173 R CA 0.096 56.040 56.100 -0.260 0.000 0.948 173 R CB 1.173 31.412 30.300 -0.102 0.000 1.237 173 R HN 0.877 nan 8.270 nan 0.000 0.441 174 S N 1.056 116.710 115.700 -0.077 0.000 3.704 174 S HA -0.131 4.345 4.470 0.010 0.000 0.630 174 S C -2.543 172.124 174.600 0.112 0.000 2.383 174 S CA 0.463 58.670 58.200 0.011 0.000 3.461 174 S CB -1.719 61.477 63.200 -0.007 0.000 0.276 174 S HN 0.884 nan 8.310 nan 0.000 1.191 175 P HA 0.000 nan 4.420 nan 0.000 0.216 175 P CA 0.000 63.135 63.100 0.058 0.000 0.800 175 P CB 0.000 31.744 31.700 0.073 0.000 0.726