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 3mnb_1_A DATA FIRST_RESID 16 DATA SEQUENCE VVGGTEAQRN SWPSQISLQY SSWAHTcGGT LIRQNWVMTA AHcVDRELTR DATA SEQUENCE VVVGEHNLNQ NNGTEQYVGV QKIVVHPYWN TDDAGYDIAL LRLAQSVTLN DATA SEQUENCE SYVQLGVLPR AGTILANNSP cYITGWGLTR XTNGQLAQTL QQAYLPTVDY DATA SEQUENCE AIcSSYWGST VKNSMVcAGG DGRSGcQGDS GGPLHcLVNG QYAVHGVTSF DATA SEQUENCE VRLGcVTRKP TVFTRVSAYI SWINNVIASN 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 16 V HA 0.000 nan 4.120 nan 0.000 0.244 16 V C 0.000 176.119 176.094 0.042 0.000 1.182 16 V CA 0.000 62.322 62.300 0.037 0.000 1.235 16 V CB 0.000 31.831 31.823 0.013 0.000 1.184 17 V N 3.295 123.238 119.914 0.049 0.000 2.546 17 V HA 0.686 5.022 4.120 0.360 0.000 0.284 17 V C 1.349 177.474 176.094 0.051 0.000 1.050 17 V CA 0.957 63.285 62.300 0.047 0.000 0.981 17 V CB 1.112 32.962 31.823 0.045 0.000 0.990 17 V HN 1.648 nan 8.190 nan 0.000 0.474 18 G N 3.490 112.320 108.800 0.050 0.000 2.176 18 G HA2 -0.146 4.030 3.960 0.360 0.000 0.252 18 G HA3 -0.146 4.030 3.960 0.360 0.000 0.252 18 G C 0.468 175.411 174.900 0.072 0.000 1.024 18 G CA 0.079 45.213 45.100 0.057 0.000 0.755 18 G HN 1.320 nan 8.290 nan 0.000 0.507 19 G N -1.054 107.785 108.800 0.065 0.000 2.557 19 G HA2 0.851 5.027 3.960 0.360 0.000 0.292 19 G HA3 0.851 5.027 3.960 0.360 0.000 0.292 19 G C 0.271 175.214 174.900 0.073 0.000 1.237 19 G CA 0.566 45.712 45.100 0.077 0.000 0.978 19 G HN 1.361 nan 8.290 nan 0.000 0.498 20 T N -2.607 111.996 114.554 0.082 0.000 2.916 20 T HA 0.540 5.106 4.350 0.360 0.000 0.292 20 T C -0.438 174.296 174.700 0.056 0.000 1.055 20 T CA -0.745 61.398 62.100 0.071 0.000 1.009 20 T CB 2.256 71.175 68.868 0.086 0.000 1.118 20 T HN 0.546 nan 8.240 nan 0.000 0.497 21 E N 0.929 121.161 120.200 0.054 0.000 2.299 21 E HA 0.454 5.020 4.350 0.360 0.000 0.272 21 E C 0.257 176.912 176.600 0.092 0.000 1.043 21 E CA -0.704 55.733 56.400 0.062 0.000 0.895 21 E CB 0.430 30.180 29.700 0.083 0.000 1.011 21 E HN 0.859 nan 8.360 nan 0.000 0.432 22 A N 5.094 127.985 122.820 0.119 0.000 2.445 22 A HA 0.054 4.590 4.320 0.360 0.000 0.242 22 A C 0.130 177.798 177.584 0.140 0.000 1.075 22 A CA -0.455 51.677 52.037 0.157 0.000 0.777 22 A CB 0.464 19.622 19.000 0.264 0.000 1.013 22 A HN 0.698 nan 8.150 nan 0.000 0.493 23 Q N 0.649 120.440 119.800 -0.015 0.000 2.395 23 Q HA 0.009 4.565 4.340 0.360 0.000 0.271 23 Q C 1.314 177.245 176.000 -0.115 0.000 1.026 23 Q CA 0.318 56.064 55.803 -0.095 0.000 0.900 23 Q CB 0.467 29.108 28.738 -0.161 0.000 1.266 23 Q HN 0.856 nan 8.270 nan 0.000 0.430 24 R N 1.027 121.398 120.500 -0.216 0.000 2.316 24 R HA -0.082 4.474 4.340 0.360 0.000 0.202 24 R C 0.326 176.656 176.300 0.050 0.000 1.029 24 R CA 1.384 57.371 56.100 -0.188 0.000 1.018 24 R CB -0.053 30.010 30.300 -0.396 0.000 0.888 24 R HN 0.470 nan 8.270 nan 0.000 0.471 25 N N -0.546 118.112 118.700 -0.071 0.000 2.200 25 N HA 0.100 5.056 4.740 0.360 0.000 0.224 25 N C 0.284 175.621 175.510 -0.289 0.000 1.179 25 N CA -0.294 52.664 53.050 -0.154 0.000 0.877 25 N CB 0.716 39.043 38.487 -0.267 0.000 1.072 25 N HN -0.026 nan 8.380 nan 0.000 0.519 26 S N -0.466 114.977 115.700 -0.428 0.000 2.387 26 S HA 0.050 4.736 4.470 0.360 0.000 0.226 26 S C -0.287 173.680 174.600 -1.054 0.000 1.026 26 S CA 0.617 58.269 58.200 -0.914 0.000 0.972 26 S CB -0.190 62.178 63.200 -1.387 0.000 0.814 26 S HN 0.620 nan 8.310 nan 0.000 0.477 27 W N 1.703 122.889 121.300 -0.189 0.000 1.683 27 W HA 0.372 5.251 4.660 0.365 0.000 0.295 27 W C -2.292 174.205 176.519 -0.036 0.000 0.865 27 W CA -1.524 55.699 57.345 -0.205 0.000 2.079 27 W CB 0.502 29.799 29.460 -0.272 0.000 2.263 27 W HN 0.063 nan 8.180 nan 0.000 0.427 28 P HA -0.125 nan 4.420 nan 0.000 0.237 28 P C 1.410 178.806 177.300 0.159 0.000 1.178 28 P CA 1.275 64.449 63.100 0.123 0.000 0.766 28 P CB 0.301 32.021 31.700 0.032 0.000 0.876 29 S N -1.844 113.975 115.700 0.199 0.000 2.528 29 S HA -0.007 4.679 4.470 0.360 0.000 0.219 29 S C 1.098 175.825 174.600 0.211 0.000 0.985 29 S CA -0.275 58.041 58.200 0.194 0.000 0.914 29 S CB -0.702 62.617 63.200 0.199 0.000 0.776 29 S HN 0.060 nan 8.310 nan 0.000 0.526 30 Q N 1.865 121.816 119.800 0.253 0.000 2.337 30 Q HA 0.469 5.024 4.340 0.360 0.000 0.270 30 Q C -0.398 175.768 176.000 0.276 0.000 1.002 30 Q CA -0.238 55.709 55.803 0.240 0.000 0.888 30 Q CB 0.398 29.253 28.738 0.195 0.000 1.222 30 Q HN 0.609 nan 8.270 nan 0.000 0.400 31 I N -0.211 120.528 120.570 0.281 0.000 2.957 31 I HA 0.665 5.051 4.170 0.360 0.000 0.310 31 I C -0.795 175.547 176.117 0.376 0.000 1.063 31 I CA -0.788 60.674 61.300 0.270 0.000 1.033 31 I CB 2.356 40.440 38.000 0.140 0.000 1.230 31 I HN 0.461 nan 8.210 nan 0.000 0.447 32 S N 3.712 119.535 115.700 0.205 0.000 2.433 32 S HA 0.671 5.357 4.470 0.360 0.000 0.310 32 S C -0.861 173.753 174.600 0.024 0.000 1.097 32 S CA -0.550 57.721 58.200 0.118 0.000 1.103 32 S CB 0.461 63.516 63.200 -0.241 0.000 0.992 32 S HN 0.729 nan 8.310 nan 0.000 0.469 33 L N 5.910 127.124 121.223 -0.014 0.000 2.264 33 L HA 0.543 5.099 4.340 0.360 0.000 0.289 33 L C -0.448 176.375 176.870 -0.077 0.000 1.044 33 L CA 0.463 55.279 54.840 -0.040 0.000 0.807 33 L CB 1.005 43.046 42.059 -0.030 0.000 1.192 33 L HN 0.751 nan 8.230 nan 0.000 0.425 34 Q N 3.953 123.766 119.800 0.022 0.000 2.413 34 Q HA 0.418 4.974 4.340 0.360 0.000 0.276 34 Q C -1.274 174.919 176.000 0.321 0.000 1.099 34 Q CA -0.667 55.196 55.803 0.100 0.000 0.814 34 Q CB 2.397 31.188 28.738 0.088 0.000 1.379 34 Q HN 0.710 nan 8.270 nan 0.000 0.436 35 Y N -1.686 118.771 120.300 0.262 0.000 3.214 35 Y HA 0.382 5.138 4.550 0.343 0.000 0.291 35 Y C 1.544 177.493 175.900 0.081 0.000 1.653 35 Y CA -0.383 57.849 58.100 0.221 0.000 0.828 35 Y CB -0.548 37.954 38.460 0.071 0.000 1.209 35 Y HN 0.530 nan 8.280 nan 0.000 0.715 36 S N 0.688 116.299 115.700 -0.148 0.000 2.693 36 S HA -0.008 4.678 4.470 0.360 0.000 0.261 36 S C 0.226 174.729 174.600 -0.163 0.000 0.981 36 S CA 0.710 58.825 58.200 -0.141 0.000 0.984 36 S CB -1.660 61.492 63.200 -0.081 0.000 0.763 36 S HN 0.789 nan 8.310 nan 0.000 0.546 37 S N -1.377 114.178 115.700 -0.240 0.000 2.903 37 S HA 0.803 5.489 4.470 0.360 0.000 0.314 37 S C -1.425 172.922 174.600 -0.421 0.000 1.177 37 S CA -1.115 56.969 58.200 -0.193 0.000 0.859 37 S CB 0.559 63.712 63.200 -0.078 0.000 1.265 37 S HN 0.418 nan 8.310 nan 0.000 0.584 38 W N -0.176 121.037 121.300 -0.144 0.000 2.936 38 W HA 0.780 5.654 4.660 0.357 0.000 0.338 38 W C -0.458 175.907 176.519 -0.256 0.000 1.121 38 W CA -0.520 56.709 57.345 -0.194 0.000 1.209 38 W CB 2.319 31.700 29.460 -0.133 0.000 1.420 38 W HN 0.979 nan 8.180 nan 0.000 0.516 39 A N 1.579 124.268 122.820 -0.219 0.000 2.356 39 A HA 0.476 5.012 4.320 0.360 0.000 0.310 39 A C -1.377 176.093 177.584 -0.190 0.000 1.075 39 A CA -0.828 51.036 52.037 -0.289 0.000 0.746 39 A CB 0.512 19.186 19.000 -0.544 0.000 1.221 39 A HN 0.768 nan 8.150 nan 0.000 0.443 40 H N 1.265 120.267 119.070 -0.112 0.000 3.034 40 H HA 0.288 4.983 4.556 0.230 0.000 0.324 40 H C 0.973 176.343 175.328 0.071 0.000 1.015 40 H CA 1.935 57.954 56.048 -0.048 0.000 1.429 40 H CB 1.016 30.713 29.762 -0.108 0.000 1.429 40 H HN 0.591 nan 8.280 nan 0.000 0.585 41 T N 2.917 117.221 114.554 -0.418 0.000 2.989 41 T HA 0.246 4.812 4.350 0.360 0.000 0.250 41 T C -0.399 174.150 174.700 -0.251 0.000 0.981 41 T CA 0.541 62.572 62.100 -0.115 0.000 0.980 41 T CB 0.195 69.185 68.868 0.203 0.000 1.133 41 T HN 0.616 nan 8.240 nan 0.000 0.489 42 c N 0.099 118.409 118.600 -0.483 0.000 3.288 42 c HA 0.784 5.570 4.570 0.360 0.000 0.318 42 c C 0.777 174.852 174.090 -0.025 0.000 1.356 42 c CA -1.027 55.213 56.329 -0.148 0.000 1.359 42 c CB 1.211 43.664 42.510 -0.095 0.000 1.688 42 c HN 0.561 nan 8.230 nan 0.000 0.467 43 G N -0.177 108.720 108.800 0.161 0.000 2.537 43 G HA2 0.762 4.938 3.960 0.360 0.000 0.297 43 G HA3 0.762 4.938 3.960 0.360 0.000 0.297 43 G C -0.217 174.753 174.900 0.116 0.000 1.310 43 G CA 0.268 45.510 45.100 0.237 0.000 1.027 43 G HN 1.431 nan 8.290 nan 0.000 0.505 44 G N -2.331 106.549 108.800 0.134 0.000 2.559 44 G HA2 0.529 4.705 3.960 0.360 0.000 0.291 44 G HA3 0.529 4.705 3.960 0.360 0.000 0.291 44 G C -1.374 173.588 174.900 0.103 0.000 1.424 44 G CA -0.398 44.754 45.100 0.088 0.000 0.786 44 G HN 0.677 nan 8.290 nan 0.000 0.485 45 T N 0.770 115.376 114.554 0.086 0.000 2.812 45 T HA 0.452 5.018 4.350 0.360 0.000 0.282 45 T C -0.481 174.283 174.700 0.108 0.000 0.990 45 T CA -0.357 61.802 62.100 0.098 0.000 0.960 45 T CB 1.611 70.520 68.868 0.068 0.000 0.948 45 T HN 0.546 nan 8.240 nan 0.000 0.438 46 L N 5.498 126.792 121.223 0.118 0.000 2.418 46 L HA 0.377 4.933 4.340 0.360 0.000 0.274 46 L C 0.840 177.778 176.870 0.112 0.000 1.135 46 L CA 0.351 55.259 54.840 0.114 0.000 0.870 46 L CB -0.094 42.027 42.059 0.104 0.000 1.154 46 L HN 0.787 nan 8.230 nan 0.000 0.462 47 I N 0.778 121.422 120.570 0.123 0.000 4.312 47 I HA 0.411 4.797 4.170 0.360 0.000 0.324 47 I C 0.425 176.603 176.117 0.102 0.000 1.298 47 I CA -0.212 61.147 61.300 0.097 0.000 1.231 47 I CB 0.059 38.100 38.000 0.067 0.000 1.152 47 I HN 0.384 nan 8.210 nan 0.000 0.421 48 R N 1.099 121.695 120.500 0.161 0.000 2.855 48 R HA 0.403 4.959 4.340 0.360 0.000 0.266 48 R C 0.135 176.521 176.300 0.144 0.000 1.034 48 R CA -0.632 55.569 56.100 0.168 0.000 0.944 48 R CB 0.894 31.363 30.300 0.282 0.000 1.219 48 R HN 0.069 nan 8.270 nan 0.000 0.474 49 Q N 0.846 120.708 119.800 0.104 0.000 2.297 49 Q HA -0.140 4.416 4.340 0.360 0.000 0.208 49 Q C 0.624 176.643 176.000 0.033 0.000 0.981 49 Q CA 1.637 57.476 55.803 0.061 0.000 0.876 49 Q CB 0.090 28.852 28.738 0.041 0.000 0.921 49 Q HN 0.437 nan 8.270 nan 0.000 0.446 50 N N -1.734 116.988 118.700 0.036 0.000 2.291 50 N HA 0.037 4.993 4.740 0.360 0.000 0.244 50 N C -1.385 173.977 175.510 -0.248 0.000 1.216 50 N CA -0.154 52.826 53.050 -0.118 0.000 0.879 50 N CB 0.045 38.414 38.487 -0.197 0.000 1.167 50 N HN 0.062 nan 8.380 nan 0.000 0.515 51 W N 0.152 121.447 121.300 -0.008 0.000 2.998 51 W HA 0.610 5.480 4.660 0.349 0.000 0.335 51 W C -0.929 175.590 176.519 0.001 0.000 1.110 51 W CA -0.762 56.576 57.345 -0.012 0.000 1.230 51 W CB 1.966 31.410 29.460 -0.026 0.000 1.405 51 W HN -0.320 nan 8.180 nan 0.000 0.493 52 V N 4.417 124.495 119.914 0.272 0.000 2.628 52 V HA 0.456 4.792 4.120 0.360 0.000 0.306 52 V C -0.195 176.008 176.094 0.181 0.000 1.045 52 V CA -1.157 61.248 62.300 0.175 0.000 0.905 52 V CB 1.855 33.742 31.823 0.106 0.000 0.997 52 V HN 0.604 nan 8.190 nan 0.000 0.436 53 M N 4.041 123.718 119.600 0.128 0.000 2.157 53 M HA 0.594 5.290 4.480 0.360 0.000 0.354 53 M C -0.355 175.980 176.300 0.058 0.000 1.170 53 M CA 0.428 55.789 55.300 0.101 0.000 1.060 53 M CB 1.328 33.978 32.600 0.083 0.000 1.615 53 M HN 0.840 nan 8.290 nan 0.000 0.460 54 T N 2.744 117.313 114.554 0.026 0.000 2.696 54 T HA 0.802 5.368 4.350 0.360 0.000 0.291 54 T C -1.444 173.184 174.700 -0.120 0.000 1.095 54 T CA -0.492 61.585 62.100 -0.038 0.000 1.026 54 T CB 1.446 70.291 68.868 -0.038 0.000 1.390 54 T HN 0.802 nan 8.240 nan 0.000 0.513 55 A N 0.655 123.343 122.820 -0.219 0.000 2.327 55 A HA 0.698 5.233 4.320 0.360 0.000 0.283 55 A C 1.559 178.866 177.584 -0.462 0.000 1.127 55 A CA 0.272 52.091 52.037 -0.364 0.000 0.810 55 A CB 0.138 18.846 19.000 -0.486 0.000 1.066 55 A HN 1.195 nan 8.150 nan 0.000 0.492 56 A N 1.346 123.794 122.820 -0.620 0.000 1.917 56 A HA -0.222 4.314 4.320 0.360 0.000 0.219 56 A C 1.853 179.014 177.584 -0.705 0.000 1.182 56 A CA 2.023 53.576 52.037 -0.807 0.000 0.633 56 A CB -1.137 16.990 19.000 -1.456 0.000 0.819 56 A HN 1.125 nan 8.150 nan 0.000 0.448 57 H N -1.805 116.841 119.070 -0.708 0.000 2.491 57 H HA -0.084 4.697 4.556 0.375 0.000 0.290 57 H C 1.866 177.155 175.328 -0.066 0.000 1.050 57 H CA 1.382 57.322 56.048 -0.181 0.000 1.309 57 H CB -0.757 29.024 29.762 0.032 0.000 1.392 57 H HN 0.430 nan 8.280 nan 0.000 0.554 58 c N 1.584 119.899 118.600 -0.474 0.000 2.432 58 c HA -0.019 4.767 4.570 0.360 0.000 0.282 58 c C 2.384 176.414 174.090 -0.100 0.000 1.388 58 c CA 0.873 57.045 56.329 -0.261 0.000 1.777 58 c CB -0.696 41.638 42.510 -0.294 0.000 1.882 58 c HN 0.688 nan 8.230 nan 0.000 0.520 59 V N -3.155 116.706 119.914 -0.088 0.000 3.085 59 V HA 0.278 4.614 4.120 0.360 0.000 0.345 59 V C 0.878 176.991 176.094 0.032 0.000 1.397 59 V CA 0.387 62.674 62.300 -0.022 0.000 1.165 59 V CB -0.549 31.263 31.823 -0.018 0.000 1.153 59 V HN 0.177 nan 8.190 nan 0.000 0.495 60 D N 1.720 122.166 120.400 0.077 0.000 2.144 60 D HA -0.040 4.816 4.640 0.360 0.000 0.200 60 D C 1.245 177.591 176.300 0.077 0.000 0.978 60 D CA 1.041 55.127 54.000 0.142 0.000 0.833 60 D CB 0.108 41.041 40.800 0.221 0.000 0.961 60 D HN 0.520 nan 8.370 nan 0.000 0.470 61 R N 1.302 121.821 120.500 0.031 0.000 2.539 61 R HA 0.101 4.657 4.340 0.360 0.000 0.275 61 R C 0.433 176.728 176.300 -0.008 0.000 1.077 61 R CA -0.166 55.928 56.100 -0.010 0.000 1.097 61 R CB 0.662 30.916 30.300 -0.077 0.000 1.018 61 R HN -0.036 nan 8.270 nan 0.000 0.483 62 E N 3.372 123.567 120.200 -0.008 0.000 2.594 62 E HA 0.046 4.612 4.350 0.360 0.000 0.300 62 E C -0.075 176.524 176.600 -0.002 0.000 1.568 62 E CA 0.169 56.572 56.400 0.004 0.000 1.811 62 E CB -0.300 29.404 29.700 0.006 0.000 1.458 62 E HN 0.340 nan 8.360 nan 0.000 0.470 63 L N -0.256 120.965 121.223 -0.004 0.000 2.400 63 L HA 0.351 4.907 4.340 0.360 0.000 0.264 63 L C 0.987 177.895 176.870 0.063 0.000 1.061 63 L CA -0.684 54.162 54.840 0.011 0.000 0.799 63 L CB 0.995 43.039 42.059 -0.025 0.000 1.240 63 L HN -0.087 nan 8.230 nan 0.000 0.461 64 T N 0.366 114.974 114.554 0.090 0.000 2.847 64 T HA 0.638 5.204 4.350 0.360 0.000 0.279 64 T C -0.390 174.472 174.700 0.270 0.000 0.984 64 T CA -0.525 61.656 62.100 0.136 0.000 0.988 64 T CB 1.154 70.070 68.868 0.080 0.000 1.040 64 T HN 0.715 nan 8.240 nan 0.000 0.528 65 R N -1.490 119.081 120.500 0.119 0.000 2.753 65 R HA 0.601 5.157 4.340 0.360 0.000 0.272 65 R C -2.409 173.831 176.300 -0.100 0.000 1.034 65 R CA -0.900 55.123 56.100 -0.129 0.000 0.869 65 R CB 0.505 30.462 30.300 -0.571 0.000 1.264 65 R HN 0.378 nan 8.270 nan 0.000 0.481 66 V N 1.743 121.595 119.914 -0.104 0.000 2.483 66 V HA 0.526 4.861 4.120 0.360 0.000 0.295 66 V C -0.520 175.500 176.094 -0.123 0.000 1.035 66 V CA -0.714 61.539 62.300 -0.079 0.000 0.896 66 V CB 1.918 33.716 31.823 -0.042 0.000 0.986 66 V HN 0.539 nan 8.190 nan 0.000 0.447 67 V N 5.464 125.300 119.914 -0.129 0.000 2.378 67 V HA 0.509 4.845 4.120 0.360 0.000 0.288 67 V C -0.058 175.954 176.094 -0.136 0.000 1.016 67 V CA -0.627 61.534 62.300 -0.233 0.000 0.840 67 V CB 1.588 33.237 31.823 -0.290 0.000 0.994 67 V HN 0.729 nan 8.190 nan 0.000 0.431 68 V N 1.728 121.555 119.914 -0.144 0.000 2.834 68 V HA 0.983 5.319 4.120 0.360 0.000 0.313 68 V C 1.030 177.092 176.094 -0.055 0.000 1.060 68 V CA 0.153 62.431 62.300 -0.036 0.000 0.989 68 V CB 1.100 32.917 31.823 -0.010 0.000 1.041 68 V HN 1.572 nan 8.190 nan 0.000 0.459 69 G N 1.186 110.020 108.800 0.057 0.000 2.198 69 G HA2 -0.244 3.932 3.960 0.360 0.000 0.260 69 G HA3 -0.244 3.932 3.960 0.360 0.000 0.260 69 G C -0.057 174.863 174.900 0.033 0.000 1.025 69 G CA 0.651 45.791 45.100 0.066 0.000 0.769 69 G HN 1.389 nan 8.290 nan 0.000 0.507 70 E N -0.994 119.274 120.200 0.114 0.000 2.266 70 E HA 0.671 5.237 4.350 0.360 0.000 0.277 70 E C 0.729 177.590 176.600 0.434 0.000 1.018 70 E CA -0.719 55.763 56.400 0.138 0.000 0.840 70 E CB 0.922 30.598 29.700 -0.039 0.000 1.082 70 E HN 0.399 nan 8.360 nan 0.000 0.395 71 H N 2.616 121.847 119.070 0.268 0.000 2.176 71 H HA 0.345 5.120 4.556 0.364 0.000 0.228 71 H C -0.530 175.051 175.328 0.423 0.000 0.879 71 H CA 0.037 56.294 56.048 0.348 0.000 1.027 71 H CB 0.531 30.384 29.762 0.152 0.000 1.356 71 H HN 0.382 nan 8.280 nan 0.000 0.425 72 N N 1.280 120.078 118.700 0.164 0.000 2.446 72 N HA 0.112 5.068 4.740 0.360 0.000 0.265 72 N C 0.418 175.919 175.510 -0.016 0.000 0.975 72 N CA -0.113 52.984 53.050 0.079 0.000 0.928 72 N CB 1.170 39.719 38.487 0.103 0.000 1.160 72 N HN 0.392 nan 8.380 nan 0.000 0.495 73 L N 2.330 123.476 121.223 -0.127 0.000 2.362 73 L HA -0.088 4.468 4.340 0.360 0.000 0.219 73 L C 1.488 178.303 176.870 -0.092 0.000 1.134 73 L CA 0.761 55.459 54.840 -0.237 0.000 0.807 73 L CB -0.121 41.722 42.059 -0.361 0.000 0.927 73 L HN 0.588 nan 8.230 nan 0.000 0.447 74 N N -2.346 116.333 118.700 -0.035 0.000 2.220 74 N HA 0.039 4.995 4.740 0.360 0.000 0.195 74 N C 0.314 175.829 175.510 0.007 0.000 1.123 74 N CA -0.023 53.021 53.050 -0.010 0.000 0.874 74 N CB 0.665 39.152 38.487 0.000 0.000 0.995 74 N HN 0.219 nan 8.380 nan 0.000 0.498 75 Q N 1.055 120.865 119.800 0.017 0.000 2.413 75 Q HA 0.249 4.805 4.340 0.360 0.000 0.276 75 Q C -1.209 174.810 176.000 0.032 0.000 1.099 75 Q CA -0.683 55.136 55.803 0.027 0.000 0.814 75 Q CB 2.080 30.842 28.738 0.039 0.000 1.379 75 Q HN 0.056 nan 8.270 nan 0.000 0.436 76 N N 0.928 119.645 118.700 0.028 0.000 2.431 76 N HA 0.020 4.976 4.740 0.360 0.000 0.265 76 N C -0.011 175.508 175.510 0.015 0.000 1.184 76 N CA 0.510 53.577 53.050 0.028 0.000 0.943 76 N CB 0.320 38.821 38.487 0.023 0.000 1.080 76 N HN 0.465 nan 8.380 nan 0.000 0.477 77 N N 2.329 121.032 118.700 0.004 0.000 2.424 77 N HA 0.138 5.094 4.740 0.360 0.000 0.178 77 N C 0.898 176.354 175.510 -0.090 0.000 1.060 77 N CA 0.564 53.595 53.050 -0.031 0.000 0.901 77 N CB 0.278 38.749 38.487 -0.026 0.000 0.979 77 N HN 0.742 nan 8.380 nan 0.000 0.451 78 G N 0.118 108.878 108.800 -0.066 0.000 2.162 78 G HA2 -0.308 3.868 3.960 0.360 0.000 0.260 78 G HA3 -0.308 3.868 3.960 0.360 0.000 0.260 78 G C 0.840 175.664 174.900 -0.127 0.000 0.976 78 G CA 1.134 46.188 45.100 -0.076 0.000 0.655 78 G HN 0.485 nan 8.290 nan 0.000 0.533 79 T N -2.884 111.563 114.554 -0.179 0.000 3.041 79 T HA 0.448 5.014 4.350 0.360 0.000 0.276 79 T C 0.394 174.999 174.700 -0.159 0.000 0.948 79 T CA 0.575 62.534 62.100 -0.236 0.000 0.885 79 T CB 0.851 69.379 68.868 -0.566 0.000 1.175 79 T HN 0.305 nan 8.240 nan 0.000 0.529 80 E N 2.099 122.196 120.200 -0.172 0.000 2.383 80 E HA 0.470 5.036 4.350 0.360 0.000 0.264 80 E C -0.352 176.040 176.600 -0.347 0.000 1.050 80 E CA 0.068 56.278 56.400 -0.317 0.000 0.896 80 E CB 0.549 29.949 29.700 -0.499 0.000 0.982 80 E HN 0.482 nan 8.360 nan 0.000 0.424 81 Q N 1.568 121.119 119.800 -0.414 0.000 2.337 81 Q HA 0.415 4.970 4.340 0.360 0.000 0.270 81 Q C -1.282 174.430 176.000 -0.479 0.000 1.043 81 Q CA -0.677 54.940 55.803 -0.310 0.000 0.794 81 Q CB 1.582 30.243 28.738 -0.129 0.000 1.281 81 Q HN 0.499 nan 8.270 nan 0.000 0.446 82 Y N 0.612 120.844 120.300 -0.114 0.000 2.341 82 Y HA 0.624 5.390 4.550 0.359 0.000 0.337 82 Y C -0.320 175.484 175.900 -0.161 0.000 1.014 82 Y CA -0.935 57.057 58.100 -0.180 0.000 1.111 82 Y CB 1.834 40.152 38.460 -0.236 0.000 1.194 82 Y HN 0.357 nan 8.280 nan 0.000 0.462 83 V N 2.814 122.697 119.914 -0.052 0.000 2.777 83 V HA 0.766 5.102 4.120 0.360 0.000 0.306 83 V C -0.110 175.934 176.094 -0.084 0.000 1.112 83 V CA -0.575 61.688 62.300 -0.061 0.000 0.917 83 V CB 1.717 33.504 31.823 -0.061 0.000 1.018 83 V HN 0.904 nan 8.190 nan 0.000 0.426 84 G N 4.302 113.064 108.800 -0.063 0.000 2.544 84 G HA2 0.444 4.620 3.960 0.360 0.000 0.242 84 G HA3 0.444 4.620 3.960 0.360 0.000 0.242 84 G C -0.397 174.477 174.900 -0.043 0.000 1.247 84 G CA -0.264 44.813 45.100 -0.038 0.000 0.840 84 G HN 0.955 nan 8.290 nan 0.000 0.578 85 V N 1.834 121.738 119.914 -0.017 0.000 2.408 85 V HA 0.114 4.450 4.120 0.360 0.000 0.267 85 V C 1.210 177.282 176.094 -0.037 0.000 1.047 85 V CA 0.012 62.292 62.300 -0.033 0.000 0.937 85 V CB 1.102 32.926 31.823 0.001 0.000 0.999 85 V HN 1.011 nan 8.190 nan 0.000 0.472 86 Q N 4.311 124.059 119.800 -0.086 0.000 2.204 86 Q HA 0.146 4.702 4.340 0.360 0.000 0.198 86 Q C 0.780 176.735 176.000 -0.074 0.000 0.946 86 Q CA 0.885 56.638 55.803 -0.084 0.000 0.859 86 Q CB 0.494 29.156 28.738 -0.127 0.000 0.946 86 Q HN 0.676 nan 8.270 nan 0.000 0.474 87 K N 0.228 120.567 120.400 -0.101 0.000 2.523 87 K HA 0.434 4.970 4.320 0.360 0.000 0.257 87 K C -1.771 174.823 176.600 -0.010 0.000 0.932 87 K CA -0.495 55.760 56.287 -0.052 0.000 0.812 87 K CB 1.588 34.045 32.500 -0.071 0.000 1.326 87 K HN 0.053 nan 8.250 nan 0.000 0.433 88 I N 3.797 124.395 120.570 0.047 0.000 2.418 88 I HA 0.309 4.695 4.170 0.360 0.000 0.287 88 I C -0.853 175.340 176.117 0.128 0.000 1.008 88 I CA -1.153 60.200 61.300 0.087 0.000 1.104 88 I CB 2.046 40.086 38.000 0.067 0.000 1.264 88 I HN 0.211 nan 8.210 nan 0.000 0.438 89 V N 7.314 127.340 119.914 0.186 0.000 2.304 89 V HA 0.303 4.639 4.120 0.360 0.000 0.278 89 V C 0.136 176.399 176.094 0.281 0.000 1.018 89 V CA -0.649 61.774 62.300 0.205 0.000 0.814 89 V CB 1.543 33.471 31.823 0.175 0.000 1.021 89 V HN 0.395 nan 8.190 nan 0.000 0.440 90 V N 3.758 123.808 119.914 0.227 0.000 2.686 90 V HA 0.264 4.600 4.120 0.360 0.000 0.295 90 V C 0.664 176.900 176.094 0.235 0.000 1.057 90 V CA -0.672 61.743 62.300 0.192 0.000 1.012 90 V CB 1.247 33.152 31.823 0.136 0.000 1.006 90 V HN 0.811 nan 8.190 nan 0.000 0.477 91 H N 6.774 125.806 119.070 -0.063 0.000 3.034 91 H HA 0.033 4.803 4.556 0.358 0.000 0.324 91 H C -1.726 173.550 175.328 -0.086 0.000 1.015 91 H CA -1.113 54.730 56.048 -0.342 0.000 1.429 91 H CB 1.658 30.992 29.762 -0.712 0.000 1.429 91 H HN 0.359 nan 8.280 nan 0.000 0.585 92 P HA -0.102 nan 4.420 nan 0.000 0.230 92 P C 0.241 177.675 177.300 0.224 0.000 1.158 92 P CA 1.059 64.138 63.100 -0.035 0.000 0.769 92 P CB 0.052 31.678 31.700 -0.124 0.000 0.807 93 Y N -2.897 117.502 120.300 0.164 0.000 2.457 93 Y HA 0.154 4.921 4.550 0.361 0.000 0.263 93 Y C 1.163 177.013 175.900 -0.084 0.000 1.164 93 Y CA -1.893 56.080 58.100 -0.211 0.000 1.274 93 Y CB -1.292 36.619 38.460 -0.915 0.000 1.097 93 Y HN 0.070 nan 8.280 nan 0.000 0.523 94 W N 3.329 124.706 121.300 0.128 0.000 2.223 94 W HA 0.119 5.006 4.660 0.379 0.000 0.334 94 W C -0.593 175.994 176.519 0.113 0.000 1.334 94 W CA 0.313 57.747 57.345 0.148 0.000 1.246 94 W CB 0.643 30.167 29.460 0.106 0.000 1.184 94 W HN 0.070 nan 8.180 nan 0.000 0.563 95 N N 3.936 122.116 118.700 -0.867 0.000 2.504 95 N HA 0.048 5.004 4.740 0.360 0.000 0.280 95 N C 0.496 175.192 175.510 -1.357 0.000 1.052 95 N CA -0.200 52.342 53.050 -0.846 0.000 0.887 95 N CB 1.682 39.942 38.487 -0.380 0.000 1.323 95 N HN 0.459 nan 8.380 nan 0.000 0.509 96 T N 1.363 115.292 114.554 -1.042 0.000 2.897 96 T HA -0.096 4.469 4.350 0.360 0.000 0.271 96 T C 0.444 174.929 174.700 -0.359 0.000 1.084 96 T CA 1.401 63.158 62.100 -0.571 0.000 1.123 96 T CB -0.072 68.740 68.868 -0.094 0.000 0.865 96 T HN 0.445 nan 8.240 nan 0.000 0.496 97 D N 0.900 121.105 120.400 -0.326 0.000 2.378 97 D HA 0.142 4.998 4.640 0.360 0.000 0.227 97 D C 0.582 176.750 176.300 -0.221 0.000 1.012 97 D CA 0.501 54.376 54.000 -0.210 0.000 0.905 97 D CB 0.109 40.813 40.800 -0.160 0.000 0.895 97 D HN 0.471 nan 8.370 nan 0.000 0.532 98 D N -2.746 117.461 120.400 -0.323 0.000 2.946 98 D HA 0.522 5.378 4.640 0.360 0.000 0.337 98 D C -0.154 175.982 176.300 -0.274 0.000 1.332 98 D CA 0.302 54.149 54.000 -0.255 0.000 0.935 98 D CB 0.693 41.374 40.800 -0.199 0.000 1.440 98 D HN -0.167 nan 8.370 nan 0.000 0.540 99 A N -1.229 121.558 122.820 -0.055 0.000 3.612 99 A HA 0.309 4.845 4.320 0.360 0.000 0.226 99 A C 1.534 179.033 177.584 -0.141 0.000 0.966 99 A CA 1.406 53.430 52.037 -0.023 0.000 1.801 99 A CB -2.253 16.786 19.000 0.066 0.000 0.830 99 A HN 2.060 nan 8.150 nan 0.000 0.752 100 G N -2.372 106.384 108.800 -0.073 0.000 2.512 100 G HA2 0.229 4.404 3.960 0.360 0.000 0.210 100 G HA3 0.229 4.404 3.960 0.360 0.000 0.210 100 G C 0.366 175.241 174.900 -0.042 0.000 1.295 100 G CA 0.659 45.648 45.100 -0.185 0.000 0.934 100 G HN 1.944 nan 8.290 nan 0.000 0.554 101 Y N -1.592 118.755 120.300 0.078 0.000 4.177 101 Y HA -0.151 4.613 4.550 0.358 0.000 0.227 101 Y C 0.768 176.602 175.900 -0.110 0.000 1.154 101 Y CA 0.863 58.872 58.100 -0.151 0.000 1.887 101 Y CB -1.972 36.444 38.460 -0.074 0.000 1.594 101 Y HN 0.747 nan 8.280 nan 0.000 0.668 102 D N 1.636 121.998 120.400 -0.064 0.000 2.558 102 D HA 0.501 5.357 4.640 0.360 0.000 0.221 102 D C -0.086 175.958 176.300 -0.428 0.000 1.143 102 D CA 0.311 54.104 54.000 -0.346 0.000 1.010 102 D CB -0.297 40.427 40.800 -0.126 0.000 1.068 102 D HN 0.479 nan 8.370 nan 0.000 0.511 103 I N 0.824 121.098 120.570 -0.493 0.000 2.787 103 I HA 0.640 5.026 4.170 0.360 0.000 0.294 103 I C -1.926 174.036 176.117 -0.258 0.000 1.365 103 I CA -0.571 60.490 61.300 -0.398 0.000 1.029 103 I CB 1.749 39.403 38.000 -0.577 0.000 1.313 103 I HN 0.240 nan 8.210 nan 0.000 0.431 104 A N 7.117 129.914 122.820 -0.038 0.000 2.594 104 A HA 0.804 5.340 4.320 0.360 0.000 0.295 104 A C -2.126 175.598 177.584 0.235 0.000 1.071 104 A CA -0.539 51.586 52.037 0.146 0.000 0.685 104 A CB 1.787 20.789 19.000 0.003 0.000 1.285 104 A HN 0.605 nan 8.150 nan 0.000 0.405 105 L N 1.473 122.876 121.223 0.300 0.000 2.346 105 L HA 0.603 5.159 4.340 0.360 0.000 0.274 105 L C -1.032 176.044 176.870 0.343 0.000 1.007 105 L CA -0.611 54.399 54.840 0.284 0.000 0.818 105 L CB 1.733 43.873 42.059 0.136 0.000 1.284 105 L HN 0.614 nan 8.230 nan 0.000 0.424 106 L N 3.353 124.768 121.223 0.320 0.000 2.325 106 L HA 0.548 5.104 4.340 0.360 0.000 0.281 106 L C -0.142 176.698 176.870 -0.050 0.000 1.004 106 L CA -0.511 54.408 54.840 0.131 0.000 0.823 106 L CB 1.744 43.839 42.059 0.061 0.000 1.236 106 L HN 0.564 nan 8.230 nan 0.000 0.415 107 R N 3.667 123.892 120.500 -0.459 0.000 2.265 107 R HA 0.546 5.102 4.340 0.360 0.000 0.314 107 R C -0.786 175.219 176.300 -0.492 0.000 1.053 107 R CA -0.497 54.984 56.100 -1.030 0.000 0.931 107 R CB 0.733 30.220 30.300 -1.355 0.000 1.024 107 R HN 0.600 nan 8.270 nan 0.000 0.457 108 L N 3.690 124.663 121.223 -0.417 0.000 2.399 108 L HA 0.286 4.842 4.340 0.360 0.000 0.266 108 L C 1.441 178.190 176.870 -0.203 0.000 1.114 108 L CA -0.383 54.321 54.840 -0.225 0.000 0.804 108 L CB 1.366 43.331 42.059 -0.157 0.000 1.146 108 L HN 0.824 nan 8.230 nan 0.000 0.451 109 A N 1.807 124.549 122.820 -0.130 0.000 2.015 109 A HA -0.048 4.488 4.320 0.360 0.000 0.219 109 A C 0.750 178.282 177.584 -0.087 0.000 1.163 109 A CA 1.163 53.141 52.037 -0.100 0.000 0.646 109 A CB -0.098 18.864 19.000 -0.062 0.000 0.806 109 A HN 0.776 nan 8.150 nan 0.000 0.448 110 Q N -1.341 118.411 119.800 -0.081 0.000 2.451 110 Q HA 0.567 5.123 4.340 0.360 0.000 0.281 110 Q C -0.883 175.078 176.000 -0.066 0.000 1.099 110 Q CA -0.333 55.433 55.803 -0.062 0.000 0.806 110 Q CB 2.017 30.731 28.738 -0.040 0.000 1.419 110 Q HN 0.150 nan 8.270 nan 0.000 0.427 111 S N 0.689 116.361 115.700 -0.047 0.000 2.499 111 S HA 0.387 5.073 4.470 0.360 0.000 0.275 111 S C -0.027 174.562 174.600 -0.019 0.000 1.257 111 S CA -0.740 57.441 58.200 -0.032 0.000 1.050 111 S CB 0.239 63.430 63.200 -0.016 0.000 0.937 111 S HN 0.455 nan 8.310 nan 0.000 0.490 112 V N 2.506 122.412 119.914 -0.013 0.000 3.003 112 V HA 0.488 4.824 4.120 0.360 0.000 0.305 112 V C 0.359 176.456 176.094 0.005 0.000 1.078 112 V CA -0.485 61.810 62.300 -0.008 0.000 1.083 112 V CB 0.525 32.343 31.823 -0.008 0.000 1.039 112 V HN 0.677 nan 8.190 nan 0.000 0.481 113 T N 5.066 119.624 114.554 0.006 0.000 2.806 113 T HA 0.558 5.124 4.350 0.360 0.000 0.290 113 T C -0.053 174.660 174.700 0.023 0.000 0.966 113 T CA -0.281 61.827 62.100 0.014 0.000 1.060 113 T CB 0.710 69.586 68.868 0.013 0.000 0.927 113 T HN 0.600 nan 8.240 nan 0.000 0.485 114 L N 4.397 125.633 121.223 0.022 0.000 2.375 114 L HA 0.565 5.120 4.340 0.360 0.000 0.271 114 L C 0.446 177.327 176.870 0.018 0.000 1.107 114 L CA -0.637 54.218 54.840 0.024 0.000 0.806 114 L CB 0.562 42.633 42.059 0.019 0.000 1.146 114 L HN 0.824 nan 8.230 nan 0.000 0.447 115 N N -1.457 117.251 118.700 0.013 0.000 3.387 115 N HA 0.051 5.007 4.740 0.360 0.000 0.294 115 N C 0.152 175.607 175.510 -0.091 0.000 1.519 115 N CA -0.199 52.843 53.050 -0.014 0.000 0.875 115 N CB 0.377 38.889 38.487 0.041 0.000 1.657 115 N HN 0.328 nan 8.380 nan 0.000 0.527 116 S N -1.897 113.659 115.700 -0.241 0.000 2.469 116 S HA -0.109 4.577 4.470 0.360 0.000 0.238 116 S C 0.487 174.785 174.600 -0.504 0.000 0.998 116 S CA 0.796 58.742 58.200 -0.423 0.000 0.957 116 S CB -0.808 62.055 63.200 -0.562 0.000 0.764 116 S HN 0.551 nan 8.310 nan 0.000 0.514 117 Y N 0.703 120.993 120.300 -0.016 0.000 2.449 117 Y HA 0.528 5.291 4.550 0.355 0.000 0.254 117 Y C 0.242 176.156 175.900 0.023 0.000 1.140 117 Y CA -0.590 57.510 58.100 0.000 0.000 1.272 117 Y CB 0.565 39.026 38.460 0.001 0.000 1.114 117 Y HN 0.112 nan 8.280 nan 0.000 0.525 118 V N 1.795 121.774 119.914 0.108 0.000 2.498 118 V HA 0.391 4.726 4.120 0.360 0.000 0.283 118 V C -0.777 175.350 176.094 0.055 0.000 1.015 118 V CA -0.775 61.580 62.300 0.091 0.000 0.867 118 V CB 1.337 33.208 31.823 0.080 0.000 1.025 118 V HN -0.015 nan 8.190 nan 0.000 0.441 119 Q N 3.021 122.859 119.800 0.063 0.000 2.456 119 Q HA 0.625 5.181 4.340 0.360 0.000 0.284 119 Q C -0.929 175.116 176.000 0.076 0.000 1.061 119 Q CA -0.801 55.034 55.803 0.053 0.000 0.799 119 Q CB 3.318 32.076 28.738 0.035 0.000 1.445 119 Q HN 0.600 nan 8.270 nan 0.000 0.411 120 L N 0.780 122.044 121.223 0.069 0.000 2.426 120 L HA 0.368 4.924 4.340 0.360 0.000 0.271 120 L C 1.048 177.976 176.870 0.097 0.000 1.169 120 L CA -0.360 54.528 54.840 0.081 0.000 0.836 120 L CB 0.253 42.352 42.059 0.067 0.000 1.112 120 L HN 0.651 nan 8.230 nan 0.000 0.465 121 G N 2.268 111.135 108.800 0.112 0.000 2.406 121 G HA2 0.358 4.534 3.960 0.360 0.000 0.251 121 G HA3 0.358 4.534 3.960 0.360 0.000 0.251 121 G C -0.254 174.709 174.900 0.105 0.000 1.271 121 G CA -0.456 44.724 45.100 0.133 0.000 0.859 121 G HN 0.350 nan 8.290 nan 0.000 0.540 122 V N 3.904 123.892 119.914 0.124 0.000 2.427 122 V HA 0.180 4.516 4.120 0.360 0.000 0.268 122 V C 0.640 176.774 176.094 0.066 0.000 1.046 122 V CA -0.145 62.212 62.300 0.095 0.000 0.970 122 V CB 0.465 32.359 31.823 0.119 0.000 1.001 122 V HN 0.453 nan 8.190 nan 0.000 0.476 123 L N 7.674 128.911 121.223 0.023 0.000 2.360 123 L HA 0.520 5.076 4.340 0.360 0.000 0.271 123 L C -2.057 174.769 176.870 -0.073 0.000 1.057 123 L CA -1.902 52.922 54.840 -0.027 0.000 0.803 123 L CB 1.467 43.516 42.059 -0.017 0.000 1.207 123 L HN 0.400 nan 8.230 nan 0.000 0.445 124 P HA 0.161 nan 4.420 nan 0.000 0.274 124 P C -0.799 176.440 177.300 -0.103 0.000 1.246 124 P CA -0.524 62.444 63.100 -0.220 0.000 0.795 124 P CB 0.463 31.837 31.700 -0.544 0.000 1.006 125 R N 0.500 120.967 120.500 -0.054 0.000 2.623 125 R HA 0.312 4.868 4.340 0.360 0.000 0.271 125 R C 0.411 176.693 176.300 -0.031 0.000 1.043 125 R CA -0.198 55.886 56.100 -0.028 0.000 1.083 125 R CB 0.084 30.380 30.300 -0.008 0.000 0.974 125 R HN 0.564 nan 8.270 nan 0.000 0.436 126 A N 1.443 124.251 122.820 -0.020 0.000 2.567 126 A HA 0.282 4.818 4.320 0.360 0.000 0.240 126 A C 1.369 178.942 177.584 -0.019 0.000 1.053 126 A CA 0.919 52.946 52.037 -0.018 0.000 0.755 126 A CB -0.341 18.653 19.000 -0.011 0.000 0.978 126 A HN 0.959 nan 8.150 nan 0.000 0.507 127 G N 1.966 110.751 108.800 -0.025 0.000 2.176 127 G HA2 -0.223 3.953 3.960 0.360 0.000 0.253 127 G HA3 -0.223 3.953 3.960 0.360 0.000 0.253 127 G C 0.485 175.381 174.900 -0.007 0.000 0.979 127 G CA 0.521 45.607 45.100 -0.023 0.000 0.641 127 G HN 1.279 nan 8.290 nan 0.000 0.530 128 T N 2.377 116.934 114.554 0.006 0.000 2.902 128 T HA 0.478 5.043 4.350 0.360 0.000 0.301 128 T C 0.398 175.138 174.700 0.066 0.000 1.012 128 T CA 0.420 62.545 62.100 0.042 0.000 1.151 128 T CB 1.021 69.933 68.868 0.074 0.000 0.946 128 T HN 0.262 nan 8.240 nan 0.000 0.542 129 I N 4.205 124.807 120.570 0.054 0.000 2.436 129 I HA 0.354 4.740 4.170 0.360 0.000 0.289 129 I C 0.114 176.251 176.117 0.033 0.000 1.010 129 I CA -0.777 60.550 61.300 0.045 0.000 1.098 129 I CB 1.521 39.529 38.000 0.014 0.000 1.266 129 I HN 0.480 nan 8.210 nan 0.000 0.434 130 L N 4.491 125.721 121.223 0.012 0.000 2.350 130 L HA 0.518 5.074 4.340 0.360 0.000 0.275 130 L C 0.975 177.824 176.870 -0.035 0.000 1.099 130 L CA -0.592 54.222 54.840 -0.042 0.000 0.808 130 L CB 1.251 43.226 42.059 -0.140 0.000 1.149 130 L HN 0.697 nan 8.230 nan 0.000 0.442 131 A N 2.614 125.413 122.820 -0.035 0.000 2.466 131 A HA 0.007 4.543 4.320 0.360 0.000 0.238 131 A C 0.251 177.813 177.584 -0.037 0.000 1.074 131 A CA -0.213 51.808 52.037 -0.027 0.000 0.774 131 A CB -0.133 18.853 19.000 -0.024 0.000 1.015 131 A HN 0.822 nan 8.150 nan 0.000 0.498 132 N N 0.623 119.306 118.700 -0.029 0.000 2.294 132 N HA -0.071 4.885 4.740 0.360 0.000 0.248 132 N C 0.561 176.047 175.510 -0.040 0.000 1.242 132 N CA 1.609 54.638 53.050 -0.036 0.000 0.848 132 N CB -0.075 38.392 38.487 -0.033 0.000 1.084 132 N HN 0.776 nan 8.380 nan 0.000 0.457 133 N N 0.136 118.806 118.700 -0.050 0.000 2.776 133 N HA -0.211 4.745 4.740 0.360 0.000 0.250 133 N C -1.350 174.121 175.510 -0.065 0.000 1.112 133 N CA 0.960 53.980 53.050 -0.051 0.000 0.733 133 N CB -1.277 37.197 38.487 -0.021 0.000 1.097 133 N HN 0.438 nan 8.380 nan 0.000 0.558 134 S N 1.040 116.686 115.700 -0.090 0.000 2.564 134 S HA 0.324 5.010 4.470 0.360 0.000 0.278 134 S C -2.282 172.233 174.600 -0.142 0.000 1.333 134 S CA -0.667 57.473 58.200 -0.100 0.000 1.048 134 S CB 1.100 64.223 63.200 -0.129 0.000 0.900 134 S HN 0.177 nan 8.310 nan 0.000 0.505 135 P HA 0.341 nan 4.420 nan 0.000 0.282 135 P C -0.996 176.241 177.300 -0.106 0.000 1.262 135 P CA -0.229 62.822 63.100 -0.082 0.000 0.773 135 P CB 0.098 31.898 31.700 0.165 0.000 0.879 136 c N 3.519 121.937 118.600 -0.303 0.000 3.090 136 c HA 0.544 5.330 4.570 0.360 0.000 0.305 136 c C -0.851 173.060 174.090 -0.298 0.000 1.292 136 c CA -0.475 55.761 56.329 -0.155 0.000 1.482 136 c CB 1.439 43.803 42.510 -0.243 0.000 1.897 136 c HN 0.498 nan 8.230 nan 0.000 0.469 137 Y N 0.861 121.161 120.300 -0.001 0.000 2.376 137 Y HA 0.635 5.399 4.550 0.356 0.000 0.340 137 Y C 0.194 175.976 175.900 -0.197 0.000 0.965 137 Y CA -0.499 57.550 58.100 -0.085 0.000 1.078 137 Y CB 1.239 39.598 38.460 -0.169 0.000 1.193 137 Y HN 0.629 nan 8.280 nan 0.000 0.452 138 I N 3.634 124.199 120.570 -0.008 0.000 2.472 138 I HA 0.431 4.816 4.170 0.360 0.000 0.290 138 I C -0.307 175.747 176.117 -0.105 0.000 1.016 138 I CA -0.044 61.236 61.300 -0.033 0.000 1.348 138 I CB 0.823 38.890 38.000 0.111 0.000 1.417 138 I HN 0.795 nan 8.210 nan 0.000 0.521 139 T N 2.786 117.233 114.554 -0.179 0.000 2.907 139 T HA 0.929 5.495 4.350 0.360 0.000 0.292 139 T C -0.376 174.208 174.700 -0.193 0.000 1.043 139 T CA -0.505 61.433 62.100 -0.270 0.000 1.003 139 T CB 1.917 70.492 68.868 -0.490 0.000 1.084 139 T HN 1.045 nan 8.240 nan 0.000 0.483 140 G N -0.153 108.472 108.800 -0.291 0.000 2.316 140 G HA2 0.348 4.524 3.960 0.360 0.000 0.296 140 G HA3 0.348 4.524 3.960 0.360 0.000 0.296 140 G C -1.097 173.597 174.900 -0.344 0.000 1.399 140 G CA -0.848 44.103 45.100 -0.248 0.000 0.833 140 G HN 0.676 nan 8.290 nan 0.000 0.565 141 W N 1.077 122.323 121.300 -0.090 0.000 3.239 141 W HA 0.362 5.113 4.660 0.153 0.000 0.368 141 W C 1.241 177.684 176.519 -0.128 0.000 1.154 141 W CA -0.070 57.148 57.345 -0.210 0.000 1.860 141 W CB 0.686 29.828 29.460 -0.529 0.000 1.094 141 W HN 0.831 nan 8.180 nan 0.000 0.643 142 G N 1.168 110.068 108.800 0.167 0.000 2.712 142 G HA2 0.233 4.409 3.960 0.360 0.000 0.258 142 G HA3 0.233 4.409 3.960 0.360 0.000 0.258 142 G C 0.146 175.115 174.900 0.115 0.000 1.241 142 G CA -0.635 44.566 45.100 0.169 0.000 0.923 142 G HN -0.043 nan 8.290 nan 0.000 0.548 143 L N -0.230 121.060 121.223 0.112 0.000 2.543 143 L HA 0.050 4.605 4.340 0.360 0.000 0.285 143 L C 2.034 178.945 176.870 0.068 0.000 1.236 143 L CA 0.468 55.360 54.840 0.087 0.000 0.871 143 L CB 0.452 42.560 42.059 0.082 0.000 1.121 143 L HN 0.782 nan 8.230 nan 0.000 0.501 144 T N -0.759 113.830 114.554 0.058 0.000 3.081 144 T HA 0.200 4.766 4.350 0.360 0.000 0.250 144 T C 0.794 175.520 174.700 0.044 0.000 1.100 144 T CA -0.000 62.128 62.100 0.048 0.000 1.038 144 T CB 0.234 69.127 68.868 0.043 0.000 0.962 144 T HN 0.609 nan 8.240 nan 0.000 0.516 148 N N 0.343 119.069 118.700 0.043 0.000 2.714 148 N HA -0.158 4.798 4.740 0.360 0.000 0.250 148 N C 0.573 176.108 175.510 0.042 0.000 1.117 148 N CA 1.501 54.576 53.050 0.041 0.000 0.719 148 N CB -0.904 37.603 38.487 0.033 0.000 1.081 148 N HN 0.926 nan 8.380 nan 0.000 0.557 149 G N -0.226 108.602 108.800 0.047 0.000 2.882 149 G HA2 0.518 4.694 3.960 0.360 0.000 0.164 149 G HA3 0.518 4.694 3.960 0.360 0.000 0.164 149 G C 0.037 174.970 174.900 0.054 0.000 1.429 149 G CA 0.015 45.143 45.100 0.047 0.000 1.059 149 G HN 0.334 nan 8.290 nan 0.000 0.581 150 Q N -1.087 118.746 119.800 0.056 0.000 2.433 150 Q HA 0.617 5.173 4.340 0.360 0.000 0.279 150 Q C -0.812 175.231 176.000 0.071 0.000 1.105 150 Q CA -0.914 54.926 55.803 0.062 0.000 0.815 150 Q CB 1.858 30.627 28.738 0.051 0.000 1.403 150 Q HN 0.360 nan 8.270 nan 0.000 0.435 151 L N 1.526 122.798 121.223 0.082 0.000 2.506 151 L HA 0.233 4.788 4.340 0.360 0.000 0.281 151 L C 0.523 177.439 176.870 0.076 0.000 1.228 151 L CA -0.143 54.751 54.840 0.090 0.000 0.850 151 L CB 0.212 42.323 42.059 0.087 0.000 1.110 151 L HN 0.859 nan 8.230 nan 0.000 0.496 152 A N 2.808 125.683 122.820 0.091 0.000 2.425 152 A HA 0.111 4.647 4.320 0.360 0.000 0.242 152 A C 0.883 178.545 177.584 0.130 0.000 1.077 152 A CA -0.095 51.998 52.037 0.094 0.000 0.781 152 A CB 0.456 19.498 19.000 0.070 0.000 1.020 152 A HN 0.910 nan 8.150 nan 0.000 0.494 153 Q N -0.104 119.754 119.800 0.097 0.000 2.123 153 Q HA -0.010 4.546 4.340 0.360 0.000 0.196 153 Q C 0.640 176.728 176.000 0.147 0.000 0.958 153 Q CA 1.484 57.340 55.803 0.089 0.000 0.841 153 Q CB -0.139 28.629 28.738 0.049 0.000 0.915 153 Q HN 0.945 nan 8.270 nan 0.000 0.455 154 T N -1.265 113.338 114.554 0.081 0.000 2.895 154 T HA 0.444 5.010 4.350 0.360 0.000 0.283 154 T C -0.200 174.368 174.700 -0.221 0.000 1.014 154 T CA -0.933 61.117 62.100 -0.084 0.000 1.037 154 T CB 1.533 70.322 68.868 -0.133 0.000 1.006 154 T HN 0.005 nan 8.240 nan 0.000 0.468 155 L N 2.682 123.580 121.223 -0.543 0.000 2.540 155 L HA 0.203 4.759 4.340 0.360 0.000 0.276 155 L C 0.088 176.716 176.870 -0.402 0.000 1.212 155 L CA 0.789 55.102 54.840 -0.879 0.000 0.893 155 L CB -0.046 41.554 42.059 -0.764 0.000 1.138 155 L HN 0.637 nan 8.230 nan 0.000 0.491 156 Q N 4.652 124.230 119.800 -0.371 0.000 2.257 156 Q HA 0.433 4.989 4.340 0.360 0.000 0.262 156 Q C -1.026 174.897 176.000 -0.129 0.000 0.997 156 Q CA -0.558 55.151 55.803 -0.155 0.000 0.873 156 Q CB 2.000 30.680 28.738 -0.096 0.000 1.312 156 Q HN 0.752 nan 8.270 nan 0.000 0.450 157 Q N -0.682 119.108 119.800 -0.017 0.000 2.397 157 Q HA 0.879 5.435 4.340 0.360 0.000 0.275 157 Q C -1.662 174.437 176.000 0.166 0.000 1.090 157 Q CA -1.118 54.703 55.803 0.030 0.000 0.809 157 Q CB 2.281 31.051 28.738 0.053 0.000 1.362 157 Q HN 0.529 nan 8.270 nan 0.000 0.431 158 A N 1.842 124.800 122.820 0.231 0.000 2.486 158 A HA 0.475 5.011 4.320 0.360 0.000 0.300 158 A C -2.092 175.627 177.584 0.225 0.000 1.048 158 A CA -0.670 51.514 52.037 0.244 0.000 0.696 158 A CB 1.311 20.388 19.000 0.128 0.000 1.278 158 A HN 0.729 nan 8.150 nan 0.000 0.405 159 Y N 2.788 123.071 120.300 -0.028 0.000 2.480 159 Y HA 0.557 5.323 4.550 0.359 0.000 0.341 159 Y C -0.787 175.007 175.900 -0.177 0.000 1.031 159 Y CA -0.213 57.660 58.100 -0.379 0.000 1.295 159 Y CB 0.312 38.571 38.460 -0.335 0.000 1.162 159 Y HN 0.482 nan 8.280 nan 0.000 0.523 160 L N 10.145 131.027 121.223 -0.569 0.000 2.427 160 L HA 0.402 4.958 4.340 0.360 0.000 0.264 160 L C -2.473 174.102 176.870 -0.492 0.000 0.989 160 L CA -2.181 52.440 54.840 -0.365 0.000 0.865 160 L CB 1.681 43.658 42.059 -0.137 0.000 1.209 160 L HN 0.519 nan 8.230 nan 0.000 0.430 161 P HA 0.120 nan 4.420 nan 0.000 0.274 161 P C -0.033 177.151 177.300 -0.192 0.000 1.231 161 P CA -0.217 62.666 63.100 -0.360 0.000 0.790 161 P CB 0.670 32.229 31.700 -0.234 0.000 0.951 162 T N -1.165 113.289 114.554 -0.167 0.000 2.898 162 T HA 0.303 4.869 4.350 0.360 0.000 0.301 162 T C 0.052 174.719 174.700 -0.056 0.000 1.049 162 T CA -0.453 61.584 62.100 -0.104 0.000 1.095 162 T CB 0.069 68.870 68.868 -0.111 0.000 0.976 162 T HN 0.145 nan 8.240 nan 0.000 0.539 163 V N 3.799 123.700 119.914 -0.022 0.000 2.376 163 V HA 0.318 4.654 4.120 0.360 0.000 0.287 163 V C 0.072 176.144 176.094 -0.037 0.000 1.015 163 V CA -1.099 61.181 62.300 -0.034 0.000 0.834 163 V CB 0.983 32.805 31.823 -0.002 0.000 1.001 163 V HN 1.147 nan 8.190 nan 0.000 0.428 164 D N 2.889 123.259 120.400 -0.050 0.000 2.363 164 D HA -0.064 4.792 4.640 0.360 0.000 0.240 164 D C 1.086 177.392 176.300 0.011 0.000 1.236 164 D CA -0.173 53.825 54.000 -0.003 0.000 0.927 164 D CB 0.668 41.469 40.800 0.001 0.000 1.150 164 D HN 0.451 nan 8.370 nan 0.000 0.458 165 Y N 0.747 121.022 120.300 -0.040 0.000 2.128 165 Y HA -0.193 4.572 4.550 0.358 0.000 0.284 165 Y C 2.468 178.346 175.900 -0.036 0.000 1.154 165 Y CA 2.693 60.776 58.100 -0.027 0.000 1.149 165 Y CB -0.684 37.766 38.460 -0.016 0.000 0.976 165 Y HN 0.483 nan 8.280 nan 0.000 0.505 166 A N 0.284 123.074 122.820 -0.049 0.000 1.940 166 A HA -0.192 4.344 4.320 0.360 0.000 0.219 166 A C 2.284 179.729 177.584 -0.231 0.000 1.176 166 A CA 2.187 54.139 52.037 -0.142 0.000 0.631 166 A CB -1.077 17.910 19.000 -0.022 0.000 0.814 166 A HN 0.603 nan 8.150 nan 0.000 0.446 167 I N -1.638 118.784 120.570 -0.247 0.000 2.333 167 I HA -0.185 4.201 4.170 0.360 0.000 0.246 167 I C 2.579 178.376 176.117 -0.533 0.000 1.106 167 I CA 0.839 61.898 61.300 -0.402 0.000 1.411 167 I CB -0.386 37.346 38.000 -0.448 0.000 1.082 167 I HN 0.485 nan 8.210 nan 0.000 0.420 168 c N 1.058 119.440 118.600 -0.364 0.000 2.435 168 c HA -0.050 4.736 4.570 0.360 0.000 0.279 168 c C 2.267 176.346 174.090 -0.019 0.000 1.321 168 c CA 1.036 57.279 56.329 -0.144 0.000 1.752 168 c CB -1.104 41.409 42.510 0.005 0.000 1.959 168 c HN 0.553 nan 8.230 nan 0.000 0.500 169 S N 0.590 116.135 115.700 -0.259 0.000 3.965 169 S HA 0.237 4.923 4.470 0.360 0.000 0.195 169 S C 1.047 175.572 174.600 -0.126 0.000 1.449 169 S CA 0.663 58.722 58.200 -0.236 0.000 0.965 169 S CB -0.232 62.566 63.200 -0.669 0.000 1.459 169 S HN 0.991 nan 8.310 nan 0.000 0.476 170 S N 0.356 116.095 115.700 0.065 0.000 2.569 170 S HA -0.357 4.329 4.470 0.360 0.000 0.331 170 S C 0.711 175.237 174.600 -0.123 0.000 1.248 170 S CA 1.816 60.001 58.200 -0.025 0.000 1.168 170 S CB -1.471 61.706 63.200 -0.038 0.000 0.595 170 S HN 0.787 nan 8.310 nan 0.000 0.517 171 Y N -0.890 119.355 120.300 -0.092 0.000 3.115 171 Y HA 0.470 5.235 4.550 0.358 0.000 0.252 171 Y C 1.916 177.709 175.900 -0.179 0.000 0.907 171 Y CA 0.064 58.085 58.100 -0.132 0.000 1.261 171 Y CB -0.640 37.814 38.460 -0.011 0.000 1.128 171 Y HN 0.203 nan 8.280 nan 0.000 0.541 172 W N 0.293 121.706 121.300 0.188 0.000 3.211 172 W HA 0.351 5.228 4.660 0.361 0.000 0.292 172 W C 1.185 177.749 176.519 0.074 0.000 1.268 172 W CA 0.699 58.117 57.345 0.121 0.000 1.702 172 W CB -0.118 29.430 29.460 0.147 0.000 1.092 172 W HN 0.651 nan 8.180 nan 0.000 0.643 173 G N 1.229 110.168 108.800 0.232 0.000 2.574 173 G HA2 -0.416 3.760 3.960 0.360 0.000 0.282 173 G HA3 -0.416 3.760 3.960 0.360 0.000 0.282 173 G C 0.978 175.955 174.900 0.129 0.000 1.257 173 G CA 0.835 46.014 45.100 0.132 0.000 0.956 173 G HN 0.376 nan 8.290 nan 0.000 0.560 174 S N -0.684 115.080 115.700 0.106 0.000 2.660 174 S HA 0.138 4.824 4.470 0.360 0.000 0.223 174 S C 1.921 176.594 174.600 0.123 0.000 0.963 174 S CA 1.606 59.867 58.200 0.103 0.000 0.932 174 S CB -0.031 63.215 63.200 0.077 0.000 0.775 174 S HN 0.865 nan 8.310 nan 0.000 0.531 175 T N 1.945 116.604 114.554 0.176 0.000 2.746 175 T HA -0.012 4.554 4.350 0.360 0.000 0.267 175 T C 0.990 175.779 174.700 0.148 0.000 1.039 175 T CA 1.016 63.221 62.100 0.174 0.000 1.142 175 T CB -0.308 68.775 68.868 0.358 0.000 0.866 175 T HN 0.414 nan 8.240 nan 0.000 0.444 176 V N 1.890 121.911 119.914 0.179 0.000 2.881 176 V HA 0.339 4.675 4.120 0.360 0.000 0.303 176 V C -0.388 175.831 176.094 0.209 0.000 1.070 176 V CA -0.245 62.139 62.300 0.138 0.000 1.074 176 V CB 0.910 32.789 31.823 0.094 0.000 1.012 176 V HN 0.165 nan 8.190 nan 0.000 0.482 177 K N 3.689 124.205 120.400 0.194 0.000 2.400 177 K HA 0.341 4.877 4.320 0.360 0.000 0.246 177 K C 0.353 177.019 176.600 0.111 0.000 0.995 177 K CA -0.791 55.599 56.287 0.172 0.000 0.840 177 K CB 1.186 33.699 32.500 0.021 0.000 1.293 177 K HN 0.611 nan 8.250 nan 0.000 0.445 178 N N 0.470 119.080 118.700 -0.150 0.000 2.520 178 N HA -0.130 4.826 4.740 0.360 0.000 0.185 178 N C 0.796 176.231 175.510 -0.124 0.000 1.068 178 N CA 1.142 54.022 53.050 -0.284 0.000 0.911 178 N CB 0.136 38.329 38.487 -0.490 0.000 0.961 178 N HN 0.528 nan 8.380 nan 0.000 0.446 179 S N -1.267 114.379 115.700 -0.091 0.000 2.701 179 S HA 0.198 4.884 4.470 0.360 0.000 0.220 179 S C 0.439 175.057 174.600 0.029 0.000 0.954 179 S CA -0.217 57.947 58.200 -0.060 0.000 0.936 179 S CB -0.291 62.843 63.200 -0.111 0.000 0.777 179 S HN 0.155 nan 8.310 nan 0.000 0.518 180 M N 0.858 120.476 119.600 0.030 0.000 2.644 180 M HA 0.552 5.248 4.480 0.360 0.000 0.304 180 M C -1.346 174.991 176.300 0.062 0.000 1.215 180 M CA -0.818 54.509 55.300 0.044 0.000 0.871 180 M CB 2.535 35.136 32.600 0.002 0.000 1.740 180 M HN -0.131 nan 8.290 nan 0.000 0.464 181 V N 0.727 120.691 119.914 0.083 0.000 2.495 181 V HA 0.423 4.759 4.120 0.360 0.000 0.298 181 V C -0.815 175.363 176.094 0.140 0.000 1.031 181 V CA -0.794 61.558 62.300 0.087 0.000 0.871 181 V CB 1.678 33.524 31.823 0.039 0.000 0.988 181 V HN 0.947 nan 8.190 nan 0.000 0.432 182 c N 3.925 122.582 118.600 0.095 0.000 2.358 182 c HA 0.942 5.728 4.570 0.360 0.000 0.342 182 c C 0.522 174.692 174.090 0.134 0.000 1.234 182 c CA -0.466 55.937 56.329 0.123 0.000 1.969 182 c CB 0.486 43.059 42.510 0.106 0.000 2.346 182 c HN 1.051 nan 8.230 nan 0.000 0.525 183 A N 2.394 125.346 122.820 0.220 0.000 2.520 183 A HA 0.904 5.440 4.320 0.360 0.000 0.298 183 A C 0.085 177.750 177.584 0.135 0.000 1.051 183 A CA 0.489 52.591 52.037 0.108 0.000 0.690 183 A CB 0.926 19.907 19.000 -0.032 0.000 1.281 183 A HN 2.363 nan 8.150 nan 0.000 0.402 184 G N 1.010 109.840 108.800 0.050 0.000 2.662 184 G HA2 0.427 4.603 3.960 0.360 0.000 0.236 184 G HA3 0.427 4.603 3.960 0.360 0.000 0.236 184 G C 1.413 176.369 174.900 0.094 0.000 1.212 184 G CA 1.401 46.532 45.100 0.052 0.000 0.968 184 G HN 2.846 nan 8.290 nan 0.000 0.576 185 G N -0.187 108.671 108.800 0.096 0.000 2.136 185 G HA2 -0.037 4.139 3.960 0.360 0.000 0.242 185 G HA3 -0.037 4.139 3.960 0.360 0.000 0.242 185 G C 0.823 175.740 174.900 0.028 0.000 0.989 185 G CA 1.491 46.636 45.100 0.075 0.000 0.682 185 G HN 2.240 nan 8.290 nan 0.000 0.522 186 D N 0.048 120.467 120.400 0.032 0.000 2.349 186 D HA 0.331 5.187 4.640 0.360 0.000 0.224 186 D C 1.766 178.069 176.300 0.005 0.000 1.029 186 D CA 0.750 54.763 54.000 0.021 0.000 0.879 186 D CB -0.660 40.161 40.800 0.036 0.000 0.906 186 D HN 1.639 nan 8.370 nan 0.000 0.528 187 G N 0.951 109.751 108.800 -0.001 0.000 2.149 187 G HA2 -0.345 3.831 3.960 0.360 0.000 0.235 187 G HA3 -0.345 3.831 3.960 0.360 0.000 0.235 187 G C 0.068 174.972 174.900 0.008 0.000 1.018 187 G CA -0.113 44.982 45.100 -0.008 0.000 0.728 187 G HN 0.468 nan 8.290 nan 0.000 0.508 188 R N -0.177 120.352 120.500 0.048 0.000 2.457 188 R HA 0.221 4.777 4.340 0.360 0.000 0.274 188 R C 0.526 176.860 176.300 0.057 0.000 0.935 188 R CA 1.542 57.676 56.100 0.057 0.000 1.115 188 R CB 0.183 30.525 30.300 0.070 0.000 0.860 188 R HN 0.633 nan 8.270 nan 0.000 0.426 189 S N 0.146 115.883 115.700 0.061 0.000 2.586 189 S HA 0.394 5.080 4.470 0.360 0.000 0.277 189 S C -0.352 174.284 174.600 0.061 0.000 1.131 189 S CA -0.299 57.939 58.200 0.064 0.000 0.848 189 S CB 1.253 64.487 63.200 0.056 0.000 1.091 189 S HN 0.797 nan 8.310 nan 0.000 0.453 190 G N 0.970 109.802 108.800 0.053 0.000 2.732 190 G HA2 0.483 4.659 3.960 0.360 0.000 0.244 190 G HA3 0.483 4.659 3.960 0.360 0.000 0.244 190 G C 0.116 175.038 174.900 0.036 0.000 1.226 190 G CA 0.335 45.454 45.100 0.032 0.000 0.860 190 G HN 1.050 nan 8.290 nan 0.000 0.583 191 c N -1.019 117.612 118.600 0.052 0.000 3.336 191 c HA 0.528 5.314 4.570 0.360 0.000 0.339 191 c C -0.575 173.571 174.090 0.093 0.000 1.468 191 c CA -0.728 55.642 56.329 0.068 0.000 1.287 191 c CB 1.052 43.603 42.510 0.069 0.000 1.682 191 c HN 0.833 nan 8.230 nan 0.000 0.451 192 Q N 0.721 120.582 119.800 0.103 0.000 2.315 192 Q HA 0.419 4.975 4.340 0.360 0.000 0.289 192 Q C 1.022 177.122 176.000 0.167 0.000 1.044 192 Q CA 2.099 57.979 55.803 0.129 0.000 0.920 192 Q CB 0.235 29.044 28.738 0.117 0.000 1.214 192 Q HN 1.506 nan 8.270 nan 0.000 0.392 193 G N 2.297 111.218 108.800 0.201 0.000 2.213 193 G HA2 -0.242 3.934 3.960 0.360 0.000 0.236 193 G HA3 -0.242 3.934 3.960 0.360 0.000 0.236 193 G C 0.491 175.598 174.900 0.344 0.000 0.991 193 G CA 0.190 45.467 45.100 0.295 0.000 0.629 193 G HN 0.640 nan 8.290 nan 0.000 0.517 194 D N 0.928 121.457 120.400 0.216 0.000 2.305 194 D HA 0.168 5.024 4.640 0.360 0.000 0.206 194 D C 1.435 177.809 176.300 0.125 0.000 0.974 194 D CA 0.750 54.853 54.000 0.172 0.000 0.871 194 D CB 0.023 40.883 40.800 0.100 0.000 0.947 194 D HN 0.364 nan 8.370 nan 0.000 0.516 195 S N -0.417 115.351 115.700 0.113 0.000 2.599 195 S HA 0.238 4.924 4.470 0.360 0.000 0.303 195 S C 1.580 176.170 174.600 -0.016 0.000 1.267 195 S CA 0.933 59.172 58.200 0.064 0.000 1.055 195 S CB 0.777 64.072 63.200 0.158 0.000 0.790 195 S HN 0.495 nan 8.310 nan 0.000 0.500 196 G N 2.063 110.825 108.800 -0.063 0.000 2.253 196 G HA2 -0.200 3.976 3.960 0.360 0.000 0.251 196 G HA3 -0.200 3.976 3.960 0.360 0.000 0.251 196 G C 0.450 175.352 174.900 0.003 0.000 0.998 196 G CA 0.088 45.142 45.100 -0.077 0.000 0.621 196 G HN 1.137 nan 8.290 nan 0.000 0.524 197 G N 0.806 109.634 108.800 0.046 0.000 2.621 197 G HA2 0.634 4.810 3.960 0.360 0.000 0.271 197 G HA3 0.634 4.810 3.960 0.360 0.000 0.271 197 G C -2.087 172.818 174.900 0.008 0.000 1.236 197 G CA -0.306 44.824 45.100 0.050 0.000 0.958 197 G HN 0.367 nan 8.290 nan 0.000 0.512 198 P HA 0.295 nan 4.420 nan 0.000 0.281 198 P C -1.055 176.013 177.300 -0.385 0.000 1.249 198 P CA -0.555 62.362 63.100 -0.305 0.000 0.810 198 P CB 1.951 33.267 31.700 -0.639 0.000 1.008 199 L N 3.985 124.956 121.223 -0.419 0.000 2.280 199 L HA 0.362 4.918 4.340 0.360 0.000 0.287 199 L C -0.262 176.373 176.870 -0.393 0.000 1.023 199 L CA -0.357 54.162 54.840 -0.535 0.000 0.819 199 L CB 0.116 41.588 42.059 -0.978 0.000 1.212 199 L HN 0.348 nan 8.230 nan 0.000 0.420 200 H N 4.460 123.442 119.070 -0.147 0.000 2.488 200 H HA 0.426 5.194 4.556 0.354 0.000 0.322 200 H C -0.863 174.608 175.328 0.239 0.000 1.078 200 H CA -0.559 55.529 56.048 0.067 0.000 1.260 200 H CB 1.199 30.919 29.762 -0.072 0.000 1.425 200 H HN 0.588 nan 8.280 nan 0.000 0.471 201 c N 3.993 122.828 118.600 0.392 0.000 2.498 201 c HA 0.217 5.003 4.570 0.360 0.000 0.316 201 c C 0.205 174.370 174.090 0.126 0.000 1.209 201 c CA -0.933 55.497 56.329 0.167 0.000 1.518 201 c CB 1.327 43.683 42.510 -0.257 0.000 2.147 201 c HN 0.627 nan 8.230 nan 0.000 0.483 202 L N 4.246 125.423 121.223 -0.077 0.000 2.283 202 L HA 0.690 5.246 4.340 0.360 0.000 0.287 202 L C -0.551 176.215 176.870 -0.173 0.000 1.073 202 L CA 0.502 55.116 54.840 -0.376 0.000 0.822 202 L CB 0.474 42.206 42.059 -0.544 0.000 1.186 202 L HN 0.576 nan 8.230 nan 0.000 0.436 203 V N 5.267 125.117 119.914 -0.105 0.000 2.623 203 V HA 0.414 4.749 4.120 0.360 0.000 0.304 203 V C -0.005 176.073 176.094 -0.027 0.000 1.054 203 V CA -1.021 61.253 62.300 -0.043 0.000 0.882 203 V CB 1.651 33.489 31.823 0.025 0.000 1.002 203 V HN 0.774 nan 8.190 nan 0.000 0.424 204 N N 3.624 122.307 118.700 -0.028 0.000 2.710 204 N HA -0.234 4.722 4.740 0.360 0.000 0.249 204 N C 1.211 176.704 175.510 -0.029 0.000 1.059 204 N CA 1.642 54.681 53.050 -0.019 0.000 0.720 204 N CB -0.930 37.556 38.487 -0.001 0.000 0.983 204 N HN 1.644 nan 8.380 nan 0.000 0.544 205 G N -1.871 106.894 108.800 -0.058 0.000 2.199 205 G HA2 -0.308 3.868 3.960 0.360 0.000 0.254 205 G HA3 -0.308 3.868 3.960 0.360 0.000 0.254 205 G C -0.199 174.654 174.900 -0.078 0.000 0.982 205 G CA 0.530 45.591 45.100 -0.065 0.000 0.632 205 G HN 0.434 nan 8.290 nan 0.000 0.529 206 Q N -0.607 119.153 119.800 -0.067 0.000 2.365 206 Q HA 0.583 5.139 4.340 0.360 0.000 0.269 206 Q C -0.883 175.099 176.000 -0.031 0.000 1.061 206 Q CA -0.827 54.966 55.803 -0.016 0.000 0.816 206 Q CB 1.521 30.285 28.738 0.045 0.000 1.325 206 Q HN 0.289 nan 8.270 nan 0.000 0.446 207 Y N 0.428 120.811 120.300 0.138 0.000 2.359 207 Y HA 0.441 5.210 4.550 0.366 0.000 0.330 207 Y C 0.407 176.442 175.900 0.225 0.000 1.143 207 Y CA 0.040 58.273 58.100 0.221 0.000 1.318 207 Y CB 1.124 39.767 38.460 0.305 0.000 1.234 207 Y HN 0.599 nan 8.280 nan 0.000 0.522 208 A N 2.072 125.147 122.820 0.425 0.000 2.454 208 A HA 0.713 5.249 4.320 0.360 0.000 0.302 208 A C -1.454 176.342 177.584 0.353 0.000 1.079 208 A CA -0.831 51.401 52.037 0.324 0.000 0.731 208 A CB 1.047 20.175 19.000 0.212 0.000 1.299 208 A HN 0.452 nan 8.150 nan 0.000 0.413 209 V N 3.320 123.341 119.914 0.179 0.000 2.338 209 V HA 0.141 4.477 4.120 0.360 0.000 0.255 209 V C 0.862 176.957 176.094 0.002 0.000 1.082 209 V CA 0.100 62.436 62.300 0.061 0.000 0.951 209 V CB -0.611 31.215 31.823 0.004 0.000 1.102 209 V HN 0.996 nan 8.190 nan 0.000 0.489 210 H N 3.071 122.105 119.070 -0.061 0.000 2.544 210 H HA 0.238 5.008 4.556 0.357 0.000 0.269 210 H C 1.119 176.396 175.328 -0.085 0.000 0.970 210 H CA 0.691 56.703 56.048 -0.060 0.000 1.219 210 H CB 1.264 30.980 29.762 -0.076 0.000 1.421 210 H HN 0.682 nan 8.280 nan 0.000 0.555 211 G N 0.454 109.224 108.800 -0.050 0.000 2.612 211 G HA2 0.446 4.622 3.960 0.360 0.000 0.298 211 G HA3 0.446 4.622 3.960 0.360 0.000 0.298 211 G C -1.342 173.589 174.900 0.052 0.000 1.336 211 G CA -0.358 44.724 45.100 -0.030 0.000 0.953 211 G HN -0.020 nan 8.290 nan 0.000 0.482 212 V N 1.319 121.321 119.914 0.146 0.000 2.378 212 V HA 0.337 4.673 4.120 0.360 0.000 0.288 212 V C 0.459 176.649 176.094 0.159 0.000 1.016 212 V CA -0.686 61.679 62.300 0.108 0.000 0.840 212 V CB 1.317 33.138 31.823 -0.003 0.000 0.994 212 V HN 0.814 nan 8.190 nan 0.000 0.431 213 T N 3.512 118.163 114.554 0.163 0.000 2.871 213 T HA 0.046 4.612 4.350 0.360 0.000 0.296 213 T C 1.049 175.679 174.700 -0.117 0.000 0.998 213 T CA 0.895 62.928 62.100 -0.113 0.000 1.162 213 T CB 0.918 69.747 68.868 -0.066 0.000 0.947 213 T HN 0.839 nan 8.240 nan 0.000 0.536 214 S N 2.465 118.024 115.700 -0.235 0.000 2.891 214 S HA 0.450 5.136 4.470 0.360 0.000 0.247 214 S C -0.140 174.536 174.600 0.125 0.000 1.063 214 S CA -0.383 57.835 58.200 0.030 0.000 0.857 214 S CB 0.217 63.440 63.200 0.038 0.000 0.800 214 S HN 0.687 nan 8.310 nan 0.000 0.540 215 F N 0.119 119.935 119.950 -0.223 0.000 2.693 215 F HA 0.714 5.455 4.527 0.357 0.000 0.309 215 F C -0.205 175.500 175.800 -0.159 0.000 1.129 215 F CA -0.677 57.211 58.000 -0.187 0.000 0.948 215 F CB 1.107 39.987 39.000 -0.201 0.000 1.315 215 F HN 0.028 nan 8.300 nan 0.000 0.447 216 V N -0.005 120.043 119.914 0.222 0.000 5.486 216 V HA 0.588 4.924 4.120 0.360 0.000 0.127 216 V C 0.997 177.421 176.094 0.550 0.000 0.885 216 V CA -0.235 62.251 62.300 0.309 0.000 1.394 216 V CB 0.377 32.295 31.823 0.158 0.000 2.448 216 V HN 0.845 nan 8.190 nan 0.000 0.355 217 R N -0.587 119.993 120.500 0.133 0.000 2.221 217 R HA 0.471 5.027 4.340 0.360 0.000 0.195 217 R C 2.231 178.556 176.300 0.040 0.000 0.956 217 R CA 0.485 56.630 56.100 0.074 0.000 1.064 217 R CB -0.041 30.289 30.300 0.050 0.000 1.049 217 R HN 0.478 nan 8.270 nan 0.000 0.534 218 L N 0.253 121.485 121.223 0.015 0.000 2.046 218 L HA -0.048 4.508 4.340 0.360 0.000 0.208 218 L C 1.036 177.910 176.870 0.007 0.000 1.077 218 L CA 1.196 56.033 54.840 -0.005 0.000 0.747 218 L CB -0.162 41.874 42.059 -0.039 0.000 0.896 218 L HN 0.316 nan 8.230 nan 0.000 0.432 219 G N -3.546 105.266 108.800 0.021 0.000 2.368 219 G HA2 0.088 4.264 3.960 0.360 0.000 0.293 219 G HA3 0.088 4.264 3.960 0.360 0.000 0.293 219 G C -0.753 174.175 174.900 0.046 0.000 1.467 219 G CA -0.540 44.577 45.100 0.028 0.000 0.804 219 G HN -0.161 nan 8.290 nan 0.000 0.535 220 c N 0.267 118.896 118.600 0.049 0.000 2.511 220 c HA 0.502 5.288 4.570 0.360 0.000 0.300 220 c C 0.589 174.709 174.090 0.050 0.000 1.393 220 c CA 0.244 56.608 56.329 0.059 0.000 1.637 220 c CB -2.492 40.052 42.510 0.055 0.000 1.637 220 c HN 0.859 nan 8.230 nan 0.000 0.595 221 V N -0.538 119.366 119.914 -0.016 0.000 2.323 221 V HA -0.022 4.314 4.120 0.360 0.000 0.272 221 V C -0.025 176.013 176.094 -0.094 0.000 1.806 221 V CA -0.573 61.689 62.300 -0.062 0.000 0.734 221 V CB -0.431 31.338 31.823 -0.090 0.000 1.276 221 V HN 0.309 nan 8.190 nan 0.000 0.470 222 T N 6.202 120.693 114.554 -0.105 0.000 2.908 222 T HA 0.333 4.899 4.350 0.360 0.000 0.301 222 T C 1.001 175.553 174.700 -0.248 0.000 1.019 222 T CA 0.813 62.833 62.100 -0.134 0.000 1.152 222 T CB 0.157 68.957 68.868 -0.113 0.000 0.966 222 T HN 0.854 nan 8.240 nan 0.000 0.540 223 R N 0.266 120.574 120.500 -0.322 0.000 3.951 223 R HA -0.128 4.428 4.340 0.360 0.000 0.352 223 R C -0.436 175.552 176.300 -0.520 0.000 1.178 223 R CA 0.723 56.420 56.100 -0.671 0.000 0.949 223 R CB -0.848 28.874 30.300 -0.962 0.000 1.452 223 R HN 0.424 nan 8.270 nan 0.000 0.540 224 K N 0.568 120.784 120.400 -0.306 0.000 2.762 224 K HA 0.266 4.802 4.320 0.360 0.000 0.180 224 K C -2.412 174.291 176.600 0.171 0.000 1.067 224 K CA -1.688 54.400 56.287 -0.330 0.000 0.973 224 K CB 1.499 33.709 32.500 -0.483 0.000 1.290 224 K HN 0.044 nan 8.250 nan 0.000 0.604 225 P HA -0.029 nan 4.420 nan 0.000 0.269 225 P C -0.115 177.384 177.300 0.332 0.000 1.217 225 P CA 0.049 63.343 63.100 0.324 0.000 0.783 225 P CB 0.383 32.278 31.700 0.325 0.000 0.898 226 T N 0.854 115.489 114.554 0.135 0.000 2.940 226 T HA 0.196 4.762 4.350 0.360 0.000 0.309 226 T C 0.296 174.782 174.700 -0.357 0.000 1.056 226 T CA -0.053 61.968 62.100 -0.132 0.000 1.137 226 T CB 0.043 68.805 68.868 -0.178 0.000 0.976 226 T HN 0.107 nan 8.240 nan 0.000 0.547 227 V N 3.998 123.412 119.914 -0.833 0.000 2.459 227 V HA 0.597 4.933 4.120 0.360 0.000 0.295 227 V C -0.614 174.893 176.094 -0.979 0.000 1.029 227 V CA -0.800 60.925 62.300 -0.959 0.000 0.874 227 V CB 0.960 31.715 31.823 -1.780 0.000 0.985 227 V HN 0.754 nan 8.190 nan 0.000 0.438 228 F N 0.550 120.302 119.950 -0.329 0.000 2.563 228 F HA 0.495 5.230 4.527 0.347 0.000 0.316 228 F C 0.765 176.487 175.800 -0.129 0.000 1.076 228 F CA -0.822 57.066 58.000 -0.187 0.000 0.921 228 F CB 1.858 40.785 39.000 -0.122 0.000 1.209 228 F HN 0.325 nan 8.300 nan 0.000 0.462 229 T N 1.834 116.432 114.554 0.073 0.000 2.888 229 T HA 0.072 4.638 4.350 0.360 0.000 0.301 229 T C 0.231 175.002 174.700 0.119 0.000 1.001 229 T CA -0.256 61.874 62.100 0.051 0.000 1.147 229 T CB 0.204 69.026 68.868 -0.077 0.000 0.931 229 T HN 0.464 nan 8.240 nan 0.000 0.541 230 R N 3.627 124.224 120.500 0.163 0.000 2.291 230 R HA 0.198 4.754 4.340 0.360 0.000 0.333 230 R C 1.020 177.448 176.300 0.213 0.000 1.082 230 R CA -0.289 55.900 56.100 0.148 0.000 0.948 230 R CB -0.095 30.262 30.300 0.096 0.000 1.009 230 R HN 0.530 nan 8.270 nan 0.000 0.460 231 V N 3.029 123.026 119.914 0.138 0.000 2.392 231 V HA -0.294 4.042 4.120 0.360 0.000 0.249 231 V C 2.166 178.339 176.094 0.131 0.000 1.059 231 V CA 2.356 64.743 62.300 0.144 0.000 1.051 231 V CB -0.422 31.422 31.823 0.035 0.000 0.658 231 V HN 0.936 nan 8.190 nan 0.000 0.455 232 S N 0.675 116.394 115.700 0.032 0.000 2.507 232 S HA 0.005 4.691 4.470 0.360 0.000 0.235 232 S C 1.806 176.395 174.600 -0.020 0.000 0.988 232 S CA 0.982 59.176 58.200 -0.011 0.000 0.944 232 S CB -0.287 62.885 63.200 -0.045 0.000 0.762 232 S HN 0.578 nan 8.310 nan 0.000 0.526 233 A N -0.188 122.603 122.820 -0.047 0.000 2.169 233 A HA 0.333 4.869 4.320 0.360 0.000 0.212 233 A C 1.027 178.337 177.584 -0.457 0.000 1.153 233 A CA 0.246 52.116 52.037 -0.278 0.000 0.756 233 A CB -0.445 18.296 19.000 -0.433 0.000 0.813 233 A HN 0.660 nan 8.150 nan 0.000 0.471 234 Y N -1.222 119.123 120.300 0.075 0.000 2.641 234 Y HA 0.255 5.025 4.550 0.367 0.000 0.248 234 Y C 1.501 177.519 175.900 0.197 0.000 1.170 234 Y CA -0.814 57.391 58.100 0.174 0.000 1.201 234 Y CB 0.414 38.987 38.460 0.188 0.000 1.232 234 Y HN 0.124 nan 8.280 nan 0.000 0.537 235 I N 0.089 120.763 120.570 0.173 0.000 2.163 235 I HA -0.296 4.090 4.170 0.360 0.000 0.243 235 I C 2.471 178.640 176.117 0.087 0.000 1.085 235 I CA 1.985 63.347 61.300 0.104 0.000 1.347 235 I CB -1.368 36.655 38.000 0.038 0.000 1.044 235 I HN 0.291 nan 8.210 nan 0.000 0.408 236 S N -0.083 115.671 115.700 0.091 0.000 2.382 236 S HA -0.254 4.432 4.470 0.360 0.000 0.228 236 S C 1.920 176.571 174.600 0.085 0.000 1.027 236 S CA 0.886 59.124 58.200 0.063 0.000 0.991 236 S CB -1.215 62.020 63.200 0.059 0.000 0.823 236 S HN 0.585 nan 8.310 nan 0.000 0.469 237 W N 2.402 123.721 121.300 0.032 0.000 2.335 237 W HA -0.035 4.836 4.660 0.351 0.000 0.311 237 W C 1.820 178.320 176.519 -0.033 0.000 1.213 237 W CA 1.394 58.757 57.345 0.030 0.000 1.274 237 W CB -0.528 29.044 29.460 0.188 0.000 1.148 237 W HN 0.257 nan 8.180 nan 0.000 0.498 238 I N 0.971 121.511 120.570 -0.050 0.000 2.127 238 I HA -0.412 3.974 4.170 0.360 0.000 0.241 238 I C 2.205 178.065 176.117 -0.428 0.000 1.075 238 I CA 1.784 62.880 61.300 -0.340 0.000 1.334 238 I CB -0.871 37.094 38.000 -0.058 0.000 1.040 238 I HN 0.043 nan 8.210 nan 0.000 0.405 239 N N 1.033 119.586 118.700 -0.245 0.000 2.120 239 N HA -0.163 4.793 4.740 0.360 0.000 0.188 239 N C 1.569 176.912 175.510 -0.279 0.000 1.024 239 N CA 1.227 54.136 53.050 -0.235 0.000 0.852 239 N CB -0.637 37.773 38.487 -0.128 0.000 1.003 239 N HN 0.349 nan 8.380 nan 0.000 0.424 240 N N 0.504 119.037 118.700 -0.278 0.000 2.120 240 N HA -0.075 4.881 4.740 0.360 0.000 0.188 240 N C 1.864 177.153 175.510 -0.369 0.000 1.024 240 N CA 0.540 53.431 53.050 -0.265 0.000 0.852 240 N CB -0.540 37.821 38.487 -0.212 0.000 1.003 240 N HN 0.041 nan 8.380 nan 0.000 0.424 241 V N 1.654 121.208 119.914 -0.601 0.000 2.295 241 V HA -0.159 4.177 4.120 0.360 0.000 0.246 241 V C 2.257 178.002 176.094 -0.581 0.000 1.049 241 V CA 1.215 63.132 62.300 -0.638 0.000 1.024 241 V CB -0.390 30.842 31.823 -0.984 0.000 0.648 241 V HN 0.222 nan 8.190 nan 0.000 0.447 242 I N 0.444 120.570 120.570 -0.741 0.000 2.286 242 I HA -0.218 4.168 4.170 0.360 0.000 0.248 242 I C 2.568 178.517 176.117 -0.280 0.000 1.115 242 I CA 1.469 62.321 61.300 -0.748 0.000 1.392 242 I CB -0.510 37.008 38.000 -0.804 0.000 1.065 242 I HN 0.289 nan 8.210 nan 0.000 0.418 243 A N -0.368 122.313 122.820 -0.231 0.000 2.067 243 A HA -0.122 4.414 4.320 0.360 0.000 0.219 243 A C 2.412 179.953 177.584 -0.072 0.000 1.158 243 A CA 1.709 53.676 52.037 -0.117 0.000 0.661 243 A CB -0.403 18.530 19.000 -0.112 0.000 0.801 243 A HN 0.370 nan 8.150 nan 0.000 0.452 244 S N -0.026 115.618 115.700 -0.092 0.000 2.446 244 S HA 0.053 4.739 4.470 0.360 0.000 0.225 244 S C 0.910 175.520 174.600 0.016 0.000 1.016 244 S CA 0.047 58.220 58.200 -0.045 0.000 0.943 244 S CB -0.082 63.077 63.200 -0.068 0.000 0.786 244 S HN 0.617 nan 8.310 nan 0.000 0.508 245 N N 0.000 118.741 118.700 0.068 0.000 1.763 245 N HA 0.000 4.956 4.740 0.360 0.000 0.220 245 N CA 0.000 53.169 53.050 0.198 0.000 0.885 245 N CB 0.000 38.718 38.487 0.386 0.000 1.341 245 N HN 0.000 nan 8.380 nan 0.000 0.667