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 2h19_1_B DATA FIRST_RESID 40 DATA SEQUENCE SDAPNFVLED TNGKRIELSD LKGKGVFLNF WGTWCEPAKK EFPYMANQYK DATA SEQUENCE HFKSQGVEIV AVNVGESKIA VHNFMKSYGV NFPVVLDTDR QVLDAYDVSP DATA SEQUENCE LPTTFLINPE GKVVKVVTGT MTESMIHDYM NLIKPG 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 40 S HA 0.000 nan 4.470 nan 0.000 0.327 40 S C 0.000 174.606 174.600 0.009 0.000 1.055 40 S CA 0.000 58.205 58.200 0.009 0.000 1.107 40 S CB 0.000 63.200 63.200 0.000 0.000 0.593 41 D N 1.441 121.837 120.400 -0.007 0.000 2.382 41 D HA 0.553 5.213 4.640 0.033 0.000 0.245 41 D C 0.526 176.807 176.300 -0.032 0.000 1.120 41 D CA 0.624 54.619 54.000 -0.008 0.000 0.890 41 D CB 1.119 41.911 40.800 -0.014 0.000 1.201 41 D HN 0.930 nan 8.370 nan 0.000 0.433 42 A N 4.075 126.896 122.820 0.002 0.000 2.409 42 A HA 0.377 4.717 4.320 0.033 0.000 0.267 42 A C -2.198 175.353 177.584 -0.055 0.000 1.127 42 A CA -1.264 50.775 52.037 0.003 0.000 0.795 42 A CB 0.183 19.290 19.000 0.178 0.000 1.061 42 A HN 0.434 nan 8.150 nan 0.000 0.502 43 P HA -0.010 nan 4.420 nan 0.000 0.262 43 P C -0.145 177.232 177.300 0.129 0.000 1.182 43 P CA 0.145 63.146 63.100 -0.166 0.000 0.761 43 P CB 0.335 31.782 31.700 -0.422 0.000 0.795 44 N N 2.768 121.521 118.700 0.088 0.000 2.482 44 N HA 0.407 5.167 4.740 0.033 0.000 0.260 44 N C -0.866 174.774 175.510 0.217 0.000 1.236 44 N CA 0.101 53.194 53.050 0.070 0.000 0.938 44 N CB -0.026 38.457 38.487 -0.006 0.000 1.128 44 N HN 0.287 nan 8.380 nan 0.000 0.448 45 F N -0.658 119.344 119.950 0.087 0.000 2.668 45 F HA 0.673 5.220 4.527 0.034 0.000 0.309 45 F C -1.666 174.164 175.800 0.050 0.000 1.117 45 F CA -1.159 56.888 58.000 0.078 0.000 0.951 45 F CB 0.784 39.853 39.000 0.116 0.000 1.323 45 F HN 0.065 nan 8.300 nan 0.000 0.451 46 V N 3.448 123.514 119.914 0.254 0.000 2.483 46 V HA 0.652 4.792 4.120 0.033 0.000 0.297 46 V C -0.548 175.698 176.094 0.254 0.000 1.027 46 V CA -0.503 61.893 62.300 0.160 0.000 0.855 46 V CB 1.459 33.329 31.823 0.079 0.000 0.995 46 V HN 0.795 nan 8.190 nan 0.000 0.424 47 L N 3.055 124.440 121.223 0.270 0.000 2.359 47 L HA 0.630 4.990 4.340 0.033 0.000 0.256 47 L C -0.290 176.659 176.870 0.132 0.000 1.026 47 L CA -0.803 54.151 54.840 0.191 0.000 0.828 47 L CB 2.944 45.118 42.059 0.192 0.000 1.406 47 L HN 0.517 nan 8.230 nan 0.000 0.413 48 E N 0.738 120.994 120.200 0.093 0.000 2.249 48 E HA 0.165 4.535 4.350 0.033 0.000 0.280 48 E C -1.199 175.450 176.600 0.082 0.000 1.016 48 E CA -0.687 55.760 56.400 0.077 0.000 0.830 48 E CB 1.324 31.060 29.700 0.060 0.000 1.081 48 E HN 0.472 nan 8.360 nan 0.000 0.395 49 D N 0.704 121.153 120.400 0.081 0.000 2.414 49 D HA -0.061 4.599 4.640 0.033 0.000 0.251 49 D C 0.982 177.331 176.300 0.082 0.000 1.252 49 D CA -0.323 53.729 54.000 0.087 0.000 0.999 49 D CB 0.320 41.170 40.800 0.083 0.000 1.093 49 D HN 0.408 nan 8.370 nan 0.000 0.515 50 T N -2.983 111.627 114.554 0.092 0.000 3.098 50 T HA -0.066 4.304 4.350 0.033 0.000 0.266 50 T C 0.642 175.394 174.700 0.088 0.000 1.145 50 T CA 0.362 62.522 62.100 0.100 0.000 1.092 50 T CB -0.435 68.507 68.868 0.124 0.000 0.908 50 T HN 0.395 nan 8.240 nan 0.000 0.526 51 N N 0.663 119.407 118.700 0.072 0.000 2.205 51 N HA 0.267 5.027 4.740 0.033 0.000 0.201 51 N C 1.467 177.007 175.510 0.051 0.000 1.128 51 N CA 0.639 53.725 53.050 0.061 0.000 0.867 51 N CB 0.966 39.486 38.487 0.055 0.000 0.996 51 N HN 0.630 nan 8.380 nan 0.000 0.503 52 G N 1.252 110.084 108.800 0.053 0.000 2.194 52 G HA2 -0.277 3.703 3.960 0.033 0.000 0.236 52 G HA3 -0.277 3.703 3.960 0.033 0.000 0.236 52 G C 0.156 175.083 174.900 0.044 0.000 0.987 52 G CA -0.176 44.951 45.100 0.045 0.000 0.635 52 G HN 0.344 nan 8.290 nan 0.000 0.520 53 K N 1.246 121.674 120.400 0.046 0.000 2.412 53 K HA 0.306 4.646 4.320 0.033 0.000 0.281 53 K C 0.901 177.529 176.600 0.048 0.000 1.027 53 K CA -0.616 55.697 56.287 0.043 0.000 0.989 53 K CB 0.303 32.829 32.500 0.043 0.000 0.935 53 K HN 0.332 nan 8.250 nan 0.000 0.475 54 R N 5.474 125.998 120.500 0.040 0.000 2.421 54 R HA 0.093 4.453 4.340 0.033 0.000 0.305 54 R C -0.761 175.560 176.300 0.034 0.000 1.039 54 R CA 0.092 56.216 56.100 0.041 0.000 1.003 54 R CB 0.164 30.483 30.300 0.030 0.000 0.959 54 R HN 0.558 nan 8.270 nan 0.000 0.427 55 I N 3.950 124.546 120.570 0.043 0.000 2.389 55 I HA 0.204 4.394 4.170 0.033 0.000 0.288 55 I C -0.386 175.703 176.117 -0.047 0.000 0.999 55 I CA -0.589 60.720 61.300 0.015 0.000 1.129 55 I CB 1.961 39.992 38.000 0.051 0.000 1.288 55 I HN 0.648 nan 8.210 nan 0.000 0.444 56 E N 5.010 125.147 120.200 -0.106 0.000 2.158 56 E HA 0.202 4.572 4.350 0.033 0.000 0.271 56 E C 0.365 176.787 176.600 -0.296 0.000 0.911 56 E CA -0.635 55.644 56.400 -0.202 0.000 0.767 56 E CB 1.793 31.427 29.700 -0.110 0.000 1.120 56 E HN 0.562 nan 8.360 nan 0.000 0.405 57 L N 4.050 124.936 121.223 -0.562 0.000 2.042 57 L HA -0.201 4.159 4.340 0.033 0.000 0.210 57 L C 2.006 178.749 176.870 -0.210 0.000 1.076 57 L CA 2.669 57.222 54.840 -0.478 0.000 0.749 57 L CB -0.557 41.078 42.059 -0.706 0.000 0.893 57 L HN 0.731 nan 8.230 nan 0.000 0.432 58 S N -1.863 113.736 115.700 -0.168 0.000 2.442 58 S HA -0.172 4.318 4.470 0.033 0.000 0.236 58 S C 1.591 176.153 174.600 -0.064 0.000 1.007 58 S CA 1.076 59.224 58.200 -0.086 0.000 0.965 58 S CB -0.768 62.393 63.200 -0.065 0.000 0.773 58 S HN 0.502 nan 8.310 nan 0.000 0.504 59 D N 1.542 121.897 120.400 -0.074 0.000 2.350 59 D HA 0.087 4.747 4.640 0.033 0.000 0.216 59 D C 1.359 177.640 176.300 -0.032 0.000 0.968 59 D CA 0.573 54.546 54.000 -0.046 0.000 0.894 59 D CB -0.176 40.598 40.800 -0.044 0.000 0.909 59 D HN 0.459 nan 8.370 nan 0.000 0.520 60 L N -0.085 121.114 121.223 -0.040 0.000 2.607 60 L HA 0.111 4.471 4.340 0.033 0.000 0.228 60 L C 0.770 177.638 176.870 -0.003 0.000 1.123 60 L CA -0.087 54.744 54.840 -0.015 0.000 0.890 60 L CB 0.121 42.171 42.059 -0.015 0.000 1.103 60 L HN -0.265 nan 8.230 nan 0.000 0.468 61 K N 0.662 121.057 120.400 -0.009 0.000 2.485 61 K HA 0.175 4.515 4.320 0.033 0.000 0.277 61 K C 1.148 177.752 176.600 0.007 0.000 0.990 61 K CA 0.949 57.237 56.287 0.001 0.000 0.994 61 K CB 0.437 32.935 32.500 -0.003 0.000 0.906 61 K HN 0.234 nan 8.250 nan 0.000 0.488 62 G N 2.286 111.093 108.800 0.013 0.000 2.254 62 G HA2 -0.244 3.736 3.960 0.033 0.000 0.225 62 G HA3 -0.244 3.736 3.960 0.033 0.000 0.225 62 G C -0.245 174.668 174.900 0.022 0.000 1.003 62 G CA -0.190 44.919 45.100 0.015 0.000 0.622 62 G HN 0.512 nan 8.290 nan 0.000 0.507 63 K N 0.531 120.947 120.400 0.026 0.000 2.267 63 K HA 0.594 4.934 4.320 0.033 0.000 0.246 63 K C 0.543 177.170 176.600 0.045 0.000 0.954 63 K CA -0.331 55.978 56.287 0.038 0.000 0.824 63 K CB 1.975 34.501 32.500 0.043 0.000 1.167 63 K HN 0.319 nan 8.250 nan 0.000 0.431 64 G N 0.583 109.416 108.800 0.055 0.000 2.483 64 G HA2 0.372 4.352 3.960 0.033 0.000 0.248 64 G HA3 0.372 4.352 3.960 0.033 0.000 0.248 64 G C -0.669 174.277 174.900 0.076 0.000 1.248 64 G CA -0.367 44.770 45.100 0.060 0.000 0.838 64 G HN 0.266 nan 8.290 nan 0.000 0.566 65 V N 2.268 122.231 119.914 0.083 0.000 2.483 65 V HA 0.318 4.458 4.120 0.033 0.000 0.297 65 V C -0.886 175.286 176.094 0.130 0.000 1.027 65 V CA -0.736 61.624 62.300 0.099 0.000 0.855 65 V CB 1.596 33.465 31.823 0.076 0.000 0.995 65 V HN 0.667 nan 8.190 nan 0.000 0.424 66 F N 6.342 126.263 119.950 -0.048 0.000 2.334 66 F HA 0.596 5.142 4.527 0.031 0.000 0.365 66 F C -0.369 175.378 175.800 -0.088 0.000 1.124 66 F CA -0.537 57.415 58.000 -0.081 0.000 1.166 66 F CB 0.840 39.749 39.000 -0.151 0.000 1.355 66 F HN 0.435 nan 8.300 nan 0.000 0.532 67 L N 7.526 128.688 121.223 -0.101 0.000 2.257 67 L HA 0.392 4.752 4.340 0.033 0.000 0.290 67 L C -0.847 175.952 176.870 -0.119 0.000 1.044 67 L CA -0.011 54.782 54.840 -0.078 0.000 0.810 67 L CB 0.577 42.633 42.059 -0.005 0.000 1.193 67 L HN 0.627 nan 8.230 nan 0.000 0.425 68 N N 4.485 123.089 118.700 -0.159 0.000 2.314 68 N HA 0.377 5.137 4.740 0.033 0.000 0.294 68 N C -1.720 173.754 175.510 -0.059 0.000 1.029 68 N CA -0.432 52.599 53.050 -0.032 0.000 0.845 68 N CB 1.138 39.648 38.487 0.038 0.000 1.321 68 N HN 0.343 nan 8.380 nan 0.000 0.481 69 F N 3.698 123.735 119.950 0.145 0.000 2.436 69 F HA 0.594 5.140 4.527 0.031 0.000 0.340 69 F C 0.097 175.995 175.800 0.163 0.000 1.113 69 F CA -0.508 57.560 58.000 0.113 0.000 1.022 69 F CB 0.982 39.995 39.000 0.021 0.000 1.128 69 F HN 0.369 nan 8.300 nan 0.000 0.466 70 W N 1.677 122.960 121.300 -0.029 0.000 3.066 70 W HA 0.800 5.477 4.660 0.027 0.000 0.330 70 W C -1.374 174.847 176.519 -0.496 0.000 1.253 70 W CA -1.889 55.302 57.345 -0.256 0.000 1.187 70 W CB 1.294 30.607 29.460 -0.244 0.000 1.434 70 W HN 0.787 nan 8.180 nan 0.000 0.572 71 G N -0.119 108.122 108.800 -0.932 0.000 2.574 71 G HA2 0.451 4.431 3.960 0.033 0.000 0.299 71 G HA3 0.451 4.431 3.960 0.033 0.000 0.299 71 G C 0.448 174.641 174.900 -1.180 0.000 1.298 71 G CA -0.087 44.040 45.100 -1.622 0.000 0.952 71 G HN 0.782 nan 8.290 nan 0.000 0.477 72 T N -2.687 111.355 114.554 -0.854 0.000 3.051 72 T HA -0.126 4.244 4.350 0.033 0.000 0.269 72 T C 1.597 176.275 174.700 -0.037 0.000 1.127 72 T CA 1.714 63.557 62.100 -0.427 0.000 1.107 72 T CB -0.345 68.536 68.868 0.023 0.000 0.898 72 T HN 0.767 nan 8.240 nan 0.000 0.517 73 W N 0.196 121.478 121.300 -0.030 0.000 3.197 73 W HA 0.533 5.206 4.660 0.021 0.000 0.274 73 W C -0.052 176.478 176.519 0.018 0.000 1.297 73 W CA -1.617 55.742 57.345 0.023 0.000 1.662 73 W CB -0.771 28.687 29.460 -0.004 0.000 1.106 73 W HN 0.033 nan 8.180 nan 0.000 0.663 74 C N 3.870 122.950 119.300 -0.366 0.000 2.540 74 C HA 0.089 4.569 4.460 0.033 0.000 0.377 74 C C 2.183 177.118 174.990 -0.092 0.000 1.274 74 C CA -0.146 58.734 59.018 -0.229 0.000 1.718 74 C CB -0.260 27.261 27.740 -0.366 0.000 2.391 74 C HN 0.469 nan 8.230 nan 0.000 0.565 75 E N 4.619 124.819 120.200 -0.000 0.000 2.085 75 E HA -0.143 4.227 4.350 0.033 0.000 0.194 75 E C -0.839 175.729 176.600 -0.054 0.000 0.994 75 E CA 2.043 58.440 56.400 -0.006 0.000 0.801 75 E CB -0.812 28.910 29.700 0.036 0.000 0.743 75 E HN 0.556 nan 8.360 nan 0.000 0.453 76 P HA -0.095 nan 4.420 nan 0.000 0.216 76 P C 0.987 178.229 177.300 -0.096 0.000 1.150 76 P CA 2.135 65.214 63.100 -0.035 0.000 0.837 76 P CB -0.170 31.534 31.700 0.006 0.000 0.786 77 A N 0.124 122.831 122.820 -0.188 0.000 1.898 77 A HA -0.216 4.124 4.320 0.033 0.000 0.216 77 A C 2.051 179.350 177.584 -0.476 0.000 1.181 77 A CA 1.692 53.479 52.037 -0.417 0.000 0.620 77 A CB -1.013 17.563 19.000 -0.706 0.000 0.819 77 A HN 0.137 nan 8.150 nan 0.000 0.442 78 K N 0.058 120.207 120.400 -0.418 0.000 2.063 78 K HA -0.175 4.165 4.320 0.033 0.000 0.208 78 K C 1.990 178.271 176.600 -0.533 0.000 1.048 78 K CA 1.799 57.561 56.287 -0.875 0.000 0.928 78 K CB -0.185 31.973 32.500 -0.570 0.000 0.713 78 K HN 0.471 nan 8.250 nan 0.000 0.442 79 K N 0.769 120.993 120.400 -0.293 0.000 2.116 79 K HA -0.084 4.256 4.320 0.033 0.000 0.203 79 K C 1.912 178.205 176.600 -0.511 0.000 1.052 79 K CA 1.139 57.257 56.287 -0.282 0.000 0.952 79 K CB 0.095 32.513 32.500 -0.137 0.000 0.729 79 K HN 0.208 nan 8.250 nan 0.000 0.446 80 E N -0.059 119.975 120.200 -0.276 0.000 2.318 80 E HA -0.018 4.352 4.350 0.033 0.000 0.193 80 E C 1.593 178.226 176.600 0.055 0.000 0.998 80 E CA 0.219 56.528 56.400 -0.152 0.000 0.859 80 E CB 0.052 29.828 29.700 0.127 0.000 0.812 80 E HN 0.094 nan 8.360 nan 0.000 0.492 81 F N 1.138 120.991 119.950 -0.162 0.000 2.095 81 F HA -0.082 4.469 4.527 0.040 0.000 0.298 81 F C -0.673 175.158 175.800 0.051 0.000 1.104 81 F CA 0.527 58.528 58.000 0.002 0.000 1.232 81 F CB -1.677 37.330 39.000 0.011 0.000 0.987 81 F HN 0.052 nan 8.300 nan 0.000 0.475 82 P HA -0.168 nan 4.420 nan 0.000 0.218 82 P C 1.370 178.766 177.300 0.161 0.000 1.149 82 P CA 1.432 64.587 63.100 0.091 0.000 0.817 82 P CB -0.233 31.481 31.700 0.024 0.000 0.785 83 Y N -1.346 119.023 120.300 0.114 0.000 2.200 83 Y HA -0.064 4.507 4.550 0.035 0.000 0.290 83 Y C 2.430 178.350 175.900 0.034 0.000 1.137 83 Y CA 0.560 58.702 58.100 0.070 0.000 1.163 83 Y CB -1.662 36.833 38.460 0.058 0.000 0.988 83 Y HN -0.060 nan 8.280 nan 0.000 0.518 84 M N -0.431 119.245 119.600 0.128 0.000 2.117 84 M HA -0.186 4.314 4.480 0.033 0.000 0.262 84 M C 2.517 178.833 176.300 0.027 0.000 1.065 84 M CA 1.776 56.997 55.300 -0.132 0.000 1.114 84 M CB -0.495 31.817 32.600 -0.479 0.000 1.361 84 M HN 0.267 nan 8.290 nan 0.000 0.408 85 A N 0.510 123.476 122.820 0.243 0.000 1.883 85 A HA -0.236 4.104 4.320 0.033 0.000 0.217 85 A C 1.862 179.592 177.584 0.243 0.000 1.186 85 A CA 2.410 54.633 52.037 0.310 0.000 0.624 85 A CB -1.054 18.065 19.000 0.199 0.000 0.822 85 A HN 0.540 nan 8.150 nan 0.000 0.444 86 N N -0.677 118.142 118.700 0.198 0.000 2.120 86 N HA -0.154 4.606 4.740 0.033 0.000 0.188 86 N C 1.891 177.514 175.510 0.188 0.000 1.024 86 N CA 1.670 54.821 53.050 0.169 0.000 0.852 86 N CB -0.214 38.367 38.487 0.156 0.000 1.003 86 N HN 0.416 nan 8.380 nan 0.000 0.424 87 Q N -0.893 119.033 119.800 0.210 0.000 2.167 87 Q HA -0.141 4.219 4.340 0.033 0.000 0.202 87 Q C 1.555 177.796 176.000 0.401 0.000 0.970 87 Q CA 0.886 56.872 55.803 0.305 0.000 0.855 87 Q CB -0.547 28.339 28.738 0.247 0.000 0.911 87 Q HN 0.564 nan 8.270 nan 0.000 0.438 88 Y N 2.039 122.420 120.300 0.134 0.000 2.274 88 Y HA -0.174 4.397 4.550 0.034 0.000 0.290 88 Y C 1.909 177.882 175.900 0.121 0.000 1.145 88 Y CA 1.264 59.434 58.100 0.115 0.000 1.203 88 Y CB 0.024 38.535 38.460 0.086 0.000 0.984 88 Y HN 0.006 nan 8.280 nan 0.000 0.533 89 K N -1.288 119.195 120.400 0.138 0.000 2.113 89 K HA -0.298 4.042 4.320 0.033 0.000 0.208 89 K C 1.925 178.513 176.600 -0.020 0.000 1.047 89 K CA 1.971 58.270 56.287 0.020 0.000 0.928 89 K CB -0.379 32.161 32.500 0.067 0.000 0.716 89 K HN 0.505 nan 8.250 nan 0.000 0.446 90 H N -0.902 118.119 119.070 -0.081 0.000 2.399 90 H HA 0.041 4.617 4.556 0.033 0.000 0.300 90 H C 1.441 176.582 175.328 -0.312 0.000 1.048 90 H CA 1.206 57.117 56.048 -0.228 0.000 1.370 90 H CB 0.138 29.711 29.762 -0.315 0.000 1.428 90 H HN 0.050 nan 8.280 nan 0.000 0.534 91 F N 0.659 120.545 119.950 -0.107 0.000 2.569 91 F HA 0.155 4.702 4.527 0.033 0.000 0.295 91 F C 2.440 178.114 175.800 -0.210 0.000 1.115 91 F CA 0.499 58.401 58.000 -0.164 0.000 1.450 91 F CB -0.031 38.957 39.000 -0.020 0.000 1.107 91 F HN 0.098 nan 8.300 nan 0.000 0.563 92 K N 0.702 120.983 120.400 -0.198 0.000 2.020 92 K HA -0.222 4.118 4.320 0.033 0.000 0.212 92 K C 2.181 178.674 176.600 -0.177 0.000 1.050 92 K CA 2.029 58.108 56.287 -0.345 0.000 0.929 92 K CB -0.318 31.681 32.500 -0.834 0.000 0.714 92 K HN 0.308 nan 8.250 nan 0.000 0.443 93 S N 0.036 115.618 115.700 -0.196 0.000 2.515 93 S HA -0.061 4.429 4.470 0.033 0.000 0.231 93 S C 1.429 175.957 174.600 -0.120 0.000 0.987 93 S CA 0.498 58.611 58.200 -0.144 0.000 0.936 93 S CB 0.050 63.159 63.200 -0.151 0.000 0.766 93 S HN 0.387 nan 8.310 nan 0.000 0.528 94 Q N 0.537 120.260 119.800 -0.128 0.000 2.360 94 Q HA 0.291 4.651 4.340 0.033 0.000 0.202 94 Q C 0.980 176.984 176.000 0.006 0.000 0.915 94 Q CA 0.294 56.048 55.803 -0.080 0.000 0.943 94 Q CB 0.359 29.014 28.738 -0.138 0.000 1.064 94 Q HN 0.787 nan 8.270 nan 0.000 0.511 95 G N 0.654 109.463 108.800 0.015 0.000 2.131 95 G HA2 -0.193 3.787 3.960 0.033 0.000 0.201 95 G HA3 -0.193 3.787 3.960 0.033 0.000 0.201 95 G C -0.183 174.760 174.900 0.071 0.000 1.000 95 G CA -0.222 44.900 45.100 0.037 0.000 0.680 95 G HN 0.167 nan 8.290 nan 0.000 0.514 96 V N 0.444 120.421 119.914 0.105 0.000 2.384 96 V HA 0.668 4.808 4.120 0.033 0.000 0.287 96 V C 0.217 176.413 176.094 0.170 0.000 1.020 96 V CA -0.807 61.561 62.300 0.114 0.000 0.850 96 V CB 1.708 33.574 31.823 0.071 0.000 0.987 96 V HN 0.392 nan 8.190 nan 0.000 0.436 97 E N 3.986 124.282 120.200 0.160 0.000 2.248 97 E HA 0.654 5.024 4.350 0.033 0.000 0.272 97 E C -1.047 175.630 176.600 0.127 0.000 1.008 97 E CA -0.391 56.136 56.400 0.211 0.000 0.856 97 E CB 1.513 31.299 29.700 0.143 0.000 1.120 97 E HN 0.582 nan 8.360 nan 0.000 0.397 98 I N 2.696 123.270 120.570 0.007 0.000 2.474 98 I HA 0.353 4.543 4.170 0.033 0.000 0.294 98 I C -0.982 175.082 176.117 -0.089 0.000 1.005 98 I CA -1.086 60.122 61.300 -0.153 0.000 1.113 98 I CB 1.929 39.550 38.000 -0.630 0.000 1.289 98 I HN 0.197 nan 8.210 nan 0.000 0.436 99 V N 5.534 125.431 119.914 -0.029 0.000 2.349 99 V HA 0.529 4.669 4.120 0.033 0.000 0.284 99 V C 0.085 176.159 176.094 -0.034 0.000 1.014 99 V CA -0.599 61.709 62.300 0.013 0.000 0.826 99 V CB 1.469 33.343 31.823 0.084 0.000 1.009 99 V HN 0.807 nan 8.190 nan 0.000 0.431 100 A N 5.184 128.024 122.820 0.033 0.000 2.341 100 A HA 0.682 5.022 4.320 0.033 0.000 0.326 100 A C -0.274 177.488 177.584 0.296 0.000 1.402 100 A CA -0.393 51.718 52.037 0.123 0.000 0.957 100 A CB 0.580 19.633 19.000 0.088 0.000 1.151 100 A HN 0.664 nan 8.150 nan 0.000 0.533 101 V N 5.025 124.931 119.914 -0.013 0.000 2.372 101 V HA 0.066 4.206 4.120 0.033 0.000 0.261 101 V C 0.784 176.730 176.094 -0.247 0.000 1.055 101 V CA -0.640 61.508 62.300 -0.253 0.000 0.930 101 V CB 0.282 31.560 31.823 -0.908 0.000 1.031 101 V HN 0.926 nan 8.190 nan 0.000 0.479 102 N N 3.977 122.490 118.700 -0.312 0.000 2.520 102 N HA 0.079 4.839 4.740 0.033 0.000 0.273 102 N C 0.415 175.632 175.510 -0.488 0.000 1.155 102 N CA -0.404 52.112 53.050 -0.890 0.000 0.967 102 N CB 1.997 39.951 38.487 -0.889 0.000 1.092 102 N HN 0.542 nan 8.380 nan 0.000 0.457 103 V N 1.381 120.999 119.914 -0.493 0.000 2.800 103 V HA 0.383 4.523 4.120 0.033 0.000 0.365 103 V C 1.191 177.224 176.094 -0.101 0.000 1.527 103 V CA 0.069 62.261 62.300 -0.180 0.000 1.623 103 V CB -0.733 31.046 31.823 -0.073 0.000 1.407 103 V HN 0.898 nan 8.190 nan 0.000 0.527 104 G N 0.242 108.968 108.800 -0.123 0.000 2.132 104 G HA2 -0.207 3.773 3.960 0.033 0.000 0.234 104 G HA3 -0.207 3.773 3.960 0.033 0.000 0.234 104 G C -0.037 174.840 174.900 -0.039 0.000 0.989 104 G CA 0.266 45.333 45.100 -0.056 0.000 0.676 104 G HN 0.686 nan 8.290 nan 0.000 0.522 105 E N 0.411 120.565 120.200 -0.076 0.000 2.385 105 E HA 0.536 4.906 4.350 0.033 0.000 0.254 105 E C 1.126 177.714 176.600 -0.020 0.000 1.228 105 E CA 0.082 56.463 56.400 -0.032 0.000 0.956 105 E CB 0.536 30.204 29.700 -0.053 0.000 1.116 105 E HN 0.516 nan 8.360 nan 0.000 0.507 106 S N -0.110 115.598 115.700 0.014 0.000 2.592 106 S HA 0.109 4.599 4.470 0.033 0.000 0.271 106 S C 0.791 175.420 174.600 0.048 0.000 1.326 106 S CA -0.561 57.656 58.200 0.028 0.000 1.024 106 S CB 1.239 64.461 63.200 0.037 0.000 0.921 106 S HN 0.443 nan 8.310 nan 0.000 0.527 107 K N 1.092 121.523 120.400 0.051 0.000 2.074 107 K HA -0.117 4.223 4.320 0.033 0.000 0.209 107 K C 1.829 178.498 176.600 0.114 0.000 1.048 107 K CA 1.966 58.299 56.287 0.076 0.000 0.926 107 K CB -0.530 32.002 32.500 0.053 0.000 0.713 107 K HN 0.648 nan 8.250 nan 0.000 0.444 108 I N 0.729 121.350 120.570 0.086 0.000 2.252 108 I HA -0.249 3.941 4.170 0.033 0.000 0.245 108 I C 2.541 178.760 176.117 0.170 0.000 1.102 108 I CA 0.882 62.243 61.300 0.102 0.000 1.385 108 I CB -0.401 37.629 38.000 0.049 0.000 1.064 108 I HN 0.158 nan 8.210 nan 0.000 0.414 109 A N 0.628 123.535 122.820 0.145 0.000 1.883 109 A HA -0.177 4.163 4.320 0.033 0.000 0.217 109 A C 2.433 180.167 177.584 0.251 0.000 1.186 109 A CA 1.983 54.125 52.037 0.175 0.000 0.624 109 A CB -1.025 18.049 19.000 0.124 0.000 0.822 109 A HN 0.234 nan 8.150 nan 0.000 0.444 110 V N -0.058 119.987 119.914 0.219 0.000 2.295 110 V HA -0.285 3.855 4.120 0.033 0.000 0.246 110 V C 2.566 178.884 176.094 0.374 0.000 1.049 110 V CA 2.210 64.695 62.300 0.309 0.000 1.024 110 V CB -1.046 30.901 31.823 0.208 0.000 0.648 110 V HN 0.812 nan 8.190 nan 0.000 0.447 111 H N 0.800 119.989 119.070 0.199 0.000 2.319 111 H HA -0.188 4.388 4.556 0.033 0.000 0.299 111 H C 2.237 177.660 175.328 0.160 0.000 1.092 111 H CA 2.459 58.599 56.048 0.154 0.000 1.302 111 H CB -0.262 29.559 29.762 0.098 0.000 1.373 111 H HN 0.543 nan 8.280 nan 0.000 0.497 112 N N -0.625 118.258 118.700 0.305 0.000 2.069 112 N HA -0.173 4.587 4.740 0.033 0.000 0.191 112 N C 1.949 177.564 175.510 0.175 0.000 1.031 112 N CA 1.116 54.294 53.050 0.212 0.000 0.852 112 N CB -0.254 38.367 38.487 0.224 0.000 1.018 112 N HN 0.169 nan 8.380 nan 0.000 0.423 113 F N 1.862 121.915 119.950 0.172 0.000 2.069 113 F HA -0.163 4.380 4.527 0.027 0.000 0.298 113 F C 2.356 178.267 175.800 0.186 0.000 1.113 113 F CA 1.444 59.594 58.000 0.251 0.000 1.214 113 F CB -0.199 39.018 39.000 0.361 0.000 0.978 113 F HN -0.025 nan 8.300 nan 0.000 0.474 114 M N -0.119 119.683 119.600 0.337 0.000 2.106 114 M HA -0.282 4.218 4.480 0.033 0.000 0.259 114 M C 2.114 178.354 176.300 -0.100 0.000 1.068 114 M CA 1.672 57.028 55.300 0.092 0.000 1.100 114 M CB -0.448 32.156 32.600 0.007 0.000 1.351 114 M HN -0.022 nan 8.290 nan 0.000 0.404 115 K N -0.112 120.186 120.400 -0.171 0.000 2.026 115 K HA -0.035 4.304 4.320 0.033 0.000 0.208 115 K C 2.111 178.569 176.600 -0.235 0.000 1.048 115 K CA 1.469 57.632 56.287 -0.206 0.000 0.929 115 K CB -0.656 31.724 32.500 -0.201 0.000 0.713 115 K HN 0.261 nan 8.250 nan 0.000 0.439 116 S N 0.335 115.841 115.700 -0.324 0.000 2.402 116 S HA -0.098 4.392 4.470 0.033 0.000 0.229 116 S C 1.243 175.332 174.600 -0.852 0.000 1.021 116 S CA 1.030 58.868 58.200 -0.603 0.000 0.974 116 S CB -0.182 62.548 63.200 -0.783 0.000 0.800 116 S HN 0.294 nan 8.310 nan 0.000 0.484 117 Y N 0.746 120.850 120.300 -0.327 0.000 2.607 117 Y HA 0.394 4.958 4.550 0.023 0.000 0.266 117 Y C 1.436 177.242 175.900 -0.157 0.000 1.178 117 Y CA -0.551 57.384 58.100 -0.275 0.000 1.226 117 Y CB -0.204 38.005 38.460 -0.419 0.000 1.144 117 Y HN 0.234 nan 8.280 nan 0.000 0.528 118 G N 1.096 109.834 108.800 -0.104 0.000 2.366 118 G HA2 -0.270 3.710 3.960 0.033 0.000 0.299 118 G HA3 -0.270 3.710 3.960 0.033 0.000 0.299 118 G C -0.105 174.715 174.900 -0.133 0.000 1.020 118 G CA 0.185 45.227 45.100 -0.096 0.000 1.026 118 G HN 0.160 nan 8.290 nan 0.000 0.512 119 V N 0.831 120.605 119.914 -0.233 0.000 2.572 119 V HA 0.296 4.435 4.120 0.033 0.000 0.291 119 V C 1.081 176.879 176.094 -0.492 0.000 1.039 119 V CA 0.627 62.583 62.300 -0.574 0.000 1.055 119 V CB 1.343 32.746 31.823 -0.699 0.000 0.969 119 V HN 0.782 nan 8.190 nan 0.000 0.482 120 N N 3.019 121.393 118.700 -0.543 0.000 2.184 120 N HA 0.133 4.893 4.740 0.033 0.000 0.234 120 N C -0.581 174.870 175.510 -0.099 0.000 1.282 120 N CA -0.351 52.592 53.050 -0.179 0.000 0.877 120 N CB 0.321 38.835 38.487 0.045 0.000 1.184 120 N HN 0.459 nan 8.380 nan 0.000 0.510 121 F N -1.051 118.753 119.950 -0.242 0.000 2.618 121 F HA 0.877 5.422 4.527 0.031 0.000 0.332 121 F C -2.747 172.882 175.800 -0.285 0.000 1.061 121 F CA -3.141 54.554 58.000 -0.508 0.000 0.974 121 F CB -0.227 38.172 39.000 -1.002 0.000 1.310 121 F HN -0.327 nan 8.300 nan 0.000 0.491 122 P HA 0.244 nan 4.420 nan 0.000 0.267 122 P C -1.054 176.337 177.300 0.151 0.000 1.205 122 P CA -0.096 63.055 63.100 0.084 0.000 0.765 122 P CB 1.033 32.782 31.700 0.080 0.000 0.828 123 V N 4.625 124.615 119.914 0.126 0.000 2.531 123 V HA 0.389 4.529 4.120 0.033 0.000 0.301 123 V C 0.269 176.466 176.094 0.172 0.000 1.034 123 V CA -0.685 61.740 62.300 0.209 0.000 0.865 123 V CB 2.060 34.038 31.823 0.258 0.000 0.995 123 V HN 0.407 nan 8.190 nan 0.000 0.424 124 V N 3.512 123.520 119.914 0.157 0.000 2.881 124 V HA 0.715 4.855 4.120 0.033 0.000 0.316 124 V C -0.593 175.532 176.094 0.052 0.000 1.070 124 V CA -0.989 61.373 62.300 0.103 0.000 0.976 124 V CB 2.012 33.902 31.823 0.112 0.000 1.038 124 V HN 0.635 nan 8.190 nan 0.000 0.446 125 L N 1.980 123.221 121.223 0.031 0.000 2.276 125 L HA 0.486 4.846 4.340 0.033 0.000 0.286 125 L C -0.401 176.451 176.870 -0.031 0.000 1.024 125 L CA -0.297 54.536 54.840 -0.012 0.000 0.826 125 L CB 1.169 43.235 42.059 0.011 0.000 1.211 125 L HN 0.695 nan 8.230 nan 0.000 0.422 126 D N 1.826 122.182 120.400 -0.074 0.000 2.558 126 D HA 0.013 4.673 4.640 0.033 0.000 0.221 126 D C 1.557 177.837 176.300 -0.032 0.000 1.143 126 D CA -0.063 53.902 54.000 -0.057 0.000 1.010 126 D CB 0.756 41.517 40.800 -0.066 0.000 1.068 126 D HN 0.660 nan 8.370 nan 0.000 0.511 127 T N -0.323 114.223 114.554 -0.013 0.000 2.720 127 T HA -0.248 4.122 4.350 0.033 0.000 0.268 127 T C 0.929 175.627 174.700 -0.003 0.000 1.037 127 T CA 1.294 63.390 62.100 -0.007 0.000 1.144 127 T CB -0.098 68.773 68.868 0.006 0.000 0.864 127 T HN 0.317 nan 8.240 nan 0.000 0.444 128 D N 0.258 120.659 120.400 0.002 0.000 2.463 128 D HA 0.216 4.876 4.640 0.033 0.000 0.224 128 D C 0.653 176.954 176.300 0.002 0.000 1.174 128 D CA -0.618 53.384 54.000 0.003 0.000 0.829 128 D CB -0.544 40.261 40.800 0.008 0.000 0.993 128 D HN 0.459 nan 8.370 nan 0.000 0.497 129 R N -0.341 120.159 120.500 0.000 0.000 3.863 129 R HA -0.249 4.111 4.340 0.033 0.000 0.313 129 R C 1.079 177.383 176.300 0.006 0.000 1.202 129 R CA 1.029 57.131 56.100 0.004 0.000 0.852 129 R CB -1.788 28.514 30.300 0.003 0.000 1.292 129 R HN 0.353 nan 8.270 nan 0.000 0.519 130 Q N -0.034 119.773 119.800 0.011 0.000 2.123 130 Q HA -0.067 4.293 4.340 0.033 0.000 0.199 130 Q C 1.944 177.964 176.000 0.033 0.000 0.966 130 Q CA 1.713 57.527 55.803 0.019 0.000 0.845 130 Q CB 0.214 28.969 28.738 0.028 0.000 0.907 130 Q HN 0.344 nan 8.270 nan 0.000 0.439 131 V N 1.388 121.321 119.914 0.032 0.000 2.453 131 V HA -0.235 3.905 4.120 0.033 0.000 0.247 131 V C 2.296 178.460 176.094 0.118 0.000 1.048 131 V CA 1.304 63.640 62.300 0.059 0.000 1.049 131 V CB -0.595 31.116 31.823 -0.186 0.000 0.672 131 V HN 0.312 nan 8.190 nan 0.000 0.457 132 L N 0.488 121.750 121.223 0.065 0.000 2.042 132 L HA -0.206 4.154 4.340 0.033 0.000 0.210 132 L C 1.999 178.789 176.870 -0.133 0.000 1.076 132 L CA 2.222 56.977 54.840 -0.142 0.000 0.749 132 L CB -0.871 41.159 42.059 -0.048 0.000 0.893 132 L HN 0.266 nan 8.230 nan 0.000 0.432 133 D N 0.237 120.607 120.400 -0.049 0.000 2.117 133 D HA -0.104 4.556 4.640 0.033 0.000 0.198 133 D C 2.276 178.545 176.300 -0.051 0.000 0.982 133 D CA 1.551 55.524 54.000 -0.045 0.000 0.828 133 D CB -0.292 40.493 40.800 -0.026 0.000 0.967 133 D HN 0.535 nan 8.370 nan 0.000 0.464 134 A N -0.034 122.771 122.820 -0.023 0.000 1.978 134 A HA -0.213 4.127 4.320 0.033 0.000 0.220 134 A C 1.717 179.175 177.584 -0.210 0.000 1.170 134 A CA 1.206 53.201 52.037 -0.070 0.000 0.636 134 A CB -0.857 18.145 19.000 0.002 0.000 0.810 134 A HN 0.283 nan 8.150 nan 0.000 0.448 135 Y N -0.254 119.900 120.300 -0.242 0.000 2.466 135 Y HA 0.095 4.665 4.550 0.034 0.000 0.272 135 Y C -0.025 175.732 175.900 -0.238 0.000 1.169 135 Y CA 0.011 57.885 58.100 -0.376 0.000 1.285 135 Y CB 0.319 38.342 38.460 -0.728 0.000 1.078 135 Y HN 0.328 nan 8.280 nan 0.000 0.523 136 D N 0.366 120.716 120.400 -0.083 0.000 2.735 136 D HA -0.150 4.510 4.640 0.033 0.000 0.235 136 D C -0.747 175.541 176.300 -0.019 0.000 1.175 136 D CA 0.460 54.432 54.000 -0.047 0.000 0.683 136 D CB -1.246 39.536 40.800 -0.030 0.000 1.008 136 D HN -0.033 nan 8.370 nan 0.000 0.416 137 V N 0.579 120.434 119.914 -0.099 0.000 2.498 137 V HA 0.266 4.406 4.120 0.033 0.000 0.279 137 V C 1.374 177.432 176.094 -0.060 0.000 1.048 137 V CA 0.058 62.295 62.300 -0.105 0.000 0.967 137 V CB 1.807 33.433 31.823 -0.329 0.000 0.988 137 V HN 0.254 nan 8.190 nan 0.000 0.473 138 S N 4.573 120.258 115.700 -0.026 0.000 2.998 138 S HA 0.281 4.771 4.470 0.033 0.000 0.208 138 S C -1.783 172.823 174.600 0.011 0.000 0.876 138 S CA -0.063 58.132 58.200 -0.008 0.000 0.836 138 S CB -0.699 62.498 63.200 -0.006 0.000 0.817 138 S HN 0.727 nan 8.310 nan 0.000 0.631 139 P HA 0.523 nan 4.420 nan 0.000 0.274 139 P C -1.279 176.043 177.300 0.037 0.000 1.231 139 P CA -0.101 63.016 63.100 0.029 0.000 0.790 139 P CB 0.656 32.364 31.700 0.013 0.000 0.951 140 L N 2.213 123.475 121.223 0.064 0.000 2.401 140 L HA 0.488 4.848 4.340 0.033 0.000 0.266 140 L C -2.294 174.598 176.870 0.036 0.000 0.991 140 L CA -2.193 52.681 54.840 0.057 0.000 0.818 140 L CB 2.086 44.181 42.059 0.060 0.000 1.321 140 L HN 0.256 nan 8.230 nan 0.000 0.413 141 P HA 0.333 nan 4.420 nan 0.000 0.274 141 P C -0.982 176.350 177.300 0.055 0.000 1.237 141 P CA -0.359 62.785 63.100 0.072 0.000 0.793 141 P CB 0.849 32.605 31.700 0.093 0.000 0.977 142 T N 0.762 115.372 114.554 0.093 0.000 2.861 142 T HA 0.506 4.876 4.350 0.033 0.000 0.287 142 T C -0.697 173.993 174.700 -0.017 0.000 1.003 142 T CA -0.391 61.694 62.100 -0.025 0.000 0.977 142 T CB 1.145 69.973 68.868 -0.067 0.000 0.996 142 T HN 0.220 nan 8.240 nan 0.000 0.448 143 T N 3.045 117.437 114.554 -0.271 0.000 2.807 143 T HA 0.622 4.992 4.350 0.033 0.000 0.279 143 T C -1.018 173.343 174.700 -0.565 0.000 0.993 143 T CA -0.434 61.446 62.100 -0.366 0.000 0.970 143 T CB 0.407 68.930 68.868 -0.575 0.000 0.950 143 T HN 0.328 nan 8.240 nan 0.000 0.441 144 F N 2.680 122.508 119.950 -0.204 0.000 2.426 144 F HA 0.493 5.040 4.527 0.033 0.000 0.348 144 F C 0.033 175.713 175.800 -0.199 0.000 1.124 144 F CA -1.103 56.827 58.000 -0.116 0.000 1.008 144 F CB 0.923 39.965 39.000 0.070 0.000 1.139 144 F HN 0.223 nan 8.300 nan 0.000 0.452 145 L N 5.506 126.678 121.223 -0.086 0.000 2.260 145 L HA 0.498 4.858 4.340 0.033 0.000 0.289 145 L C -0.487 176.406 176.870 0.039 0.000 1.057 145 L CA -0.301 54.492 54.840 -0.077 0.000 0.811 145 L CB 0.776 42.750 42.059 -0.142 0.000 1.184 145 L HN 0.526 nan 8.230 nan 0.000 0.429 146 I N 3.658 124.269 120.570 0.068 0.000 2.389 146 I HA 0.228 4.417 4.170 0.033 0.000 0.288 146 I C 0.017 176.172 176.117 0.064 0.000 0.999 146 I CA -0.780 60.573 61.300 0.088 0.000 1.129 146 I CB 1.625 39.693 38.000 0.114 0.000 1.288 146 I HN 0.643 nan 8.210 nan 0.000 0.444 147 N N 7.451 126.183 118.700 0.054 0.000 2.354 147 N HA 0.196 4.956 4.740 0.033 0.000 0.246 147 N C -2.217 173.317 175.510 0.041 0.000 1.285 147 N CA -1.757 51.319 53.050 0.045 0.000 0.925 147 N CB -0.056 38.454 38.487 0.038 0.000 1.174 147 N HN 0.190 nan 8.380 nan 0.000 0.478 148 P HA -0.067 nan 4.420 nan 0.000 0.226 148 P C -0.002 177.312 177.300 0.023 0.000 1.146 148 P CA 1.251 64.368 63.100 0.030 0.000 0.773 148 P CB 0.151 31.868 31.700 0.028 0.000 0.772 149 E N -1.622 118.592 120.200 0.024 0.000 2.479 149 E HA 0.262 4.632 4.350 0.033 0.000 0.193 149 E C 1.395 178.006 176.600 0.019 0.000 1.049 149 E CA 0.483 56.894 56.400 0.018 0.000 0.870 149 E CB -0.754 28.956 29.700 0.018 0.000 0.944 149 E HN 0.097 nan 8.360 nan 0.000 0.492 150 G N 1.050 109.865 108.800 0.026 0.000 2.147 150 G HA2 -0.264 3.716 3.960 0.033 0.000 0.244 150 G HA3 -0.264 3.716 3.960 0.033 0.000 0.244 150 G C -0.117 174.807 174.900 0.040 0.000 1.005 150 G CA 0.001 45.119 45.100 0.030 0.000 0.713 150 G HN 0.030 nan 8.290 nan 0.000 0.515 151 K N 0.291 120.716 120.400 0.042 0.000 2.138 151 K HA 0.580 4.920 4.320 0.033 0.000 0.263 151 K C 0.397 177.038 176.600 0.068 0.000 0.965 151 K CA -0.858 55.456 56.287 0.046 0.000 0.868 151 K CB 2.414 34.934 32.500 0.033 0.000 1.083 151 K HN 0.081 nan 8.250 nan 0.000 0.443 152 V N 3.409 123.375 119.914 0.087 0.000 2.446 152 V HA -0.031 4.109 4.120 0.033 0.000 0.276 152 V C 1.527 177.665 176.094 0.074 0.000 1.030 152 V CA -0.046 62.328 62.300 0.123 0.000 1.033 152 V CB 0.570 32.511 31.823 0.198 0.000 0.993 152 V HN 0.694 nan 8.190 nan 0.000 0.477 153 V N 1.968 121.911 119.914 0.049 0.000 3.431 153 V HA 0.423 4.563 4.120 0.033 0.000 0.253 153 V C 0.576 176.660 176.094 -0.016 0.000 1.184 153 V CA 0.605 62.916 62.300 0.018 0.000 1.104 153 V CB -0.090 31.744 31.823 0.018 0.000 0.799 153 V HN 0.733 nan 8.190 nan 0.000 0.462 154 K N -0.013 120.356 120.400 -0.052 0.000 2.557 154 K HA 0.631 4.971 4.320 0.033 0.000 0.261 154 K C -1.993 174.487 176.600 -0.199 0.000 0.932 154 K CA -0.565 55.641 56.287 -0.134 0.000 0.829 154 K CB 2.993 35.359 32.500 -0.224 0.000 1.358 154 K HN 0.028 nan 8.250 nan 0.000 0.430 155 V N 3.570 123.340 119.914 -0.239 0.000 2.384 155 V HA 0.382 4.522 4.120 0.033 0.000 0.287 155 V C -0.466 175.402 176.094 -0.377 0.000 1.020 155 V CA -0.871 61.185 62.300 -0.408 0.000 0.850 155 V CB 1.450 33.052 31.823 -0.370 0.000 0.987 155 V HN 0.456 nan 8.190 nan 0.000 0.436 156 V N 4.888 124.536 119.914 -0.443 0.000 2.398 156 V HA 0.605 4.745 4.120 0.033 0.000 0.286 156 V C 0.478 176.429 176.094 -0.237 0.000 1.026 156 V CA -0.253 61.859 62.300 -0.313 0.000 0.868 156 V CB 1.843 33.460 31.823 -0.343 0.000 0.982 156 V HN 1.042 nan 8.190 nan 0.000 0.443 157 T N 1.375 115.843 114.554 -0.143 0.000 2.940 157 T HA 0.847 5.217 4.350 0.033 0.000 0.288 157 T C 0.449 175.134 174.700 -0.025 0.000 1.045 157 T CA -0.014 62.034 62.100 -0.087 0.000 1.018 157 T CB 1.604 70.426 68.868 -0.076 0.000 1.151 157 T HN 1.692 nan 8.240 nan 0.000 0.529 158 G N 0.886 109.686 108.800 0.000 0.000 2.791 158 G HA2 -0.148 3.832 3.960 0.033 0.000 0.256 158 G HA3 -0.148 3.832 3.960 0.033 0.000 0.256 158 G C -0.028 174.905 174.900 0.056 0.000 1.380 158 G CA -0.313 44.804 45.100 0.029 0.000 0.904 158 G HN 1.162 nan 8.290 nan 0.000 0.563 159 T N 1.219 115.814 114.554 0.069 0.000 2.928 159 T HA 0.421 4.791 4.350 0.033 0.000 0.305 159 T C 0.761 175.539 174.700 0.129 0.000 1.035 159 T CA 0.783 62.940 62.100 0.095 0.000 1.145 159 T CB 0.229 69.147 68.868 0.083 0.000 0.963 159 T HN 0.506 nan 8.240 nan 0.000 0.545 160 M N 2.910 122.612 119.600 0.170 0.000 2.321 160 M HA 0.296 4.796 4.480 0.033 0.000 0.315 160 M C 0.646 177.063 176.300 0.196 0.000 1.052 160 M CA -0.935 54.482 55.300 0.195 0.000 0.936 160 M CB 2.148 34.913 32.600 0.275 0.000 1.639 160 M HN 0.731 nan 8.290 nan 0.000 0.433 161 T N -2.098 112.510 114.554 0.090 0.000 2.828 161 T HA 0.170 4.540 4.350 0.033 0.000 0.290 161 T C 0.902 175.541 174.700 -0.102 0.000 1.019 161 T CA -0.447 61.644 62.100 -0.014 0.000 1.031 161 T CB 1.279 70.101 68.868 -0.077 0.000 1.001 161 T HN 0.845 nan 8.240 nan 0.000 0.531 162 E N 0.480 120.426 120.200 -0.424 0.000 2.118 162 E HA -0.152 4.218 4.350 0.033 0.000 0.195 162 E C 2.151 178.665 176.600 -0.144 0.000 0.992 162 E CA 1.372 57.567 56.400 -0.342 0.000 0.804 162 E CB -0.274 29.078 29.700 -0.581 0.000 0.741 162 E HN 0.723 nan 8.360 nan 0.000 0.458 163 S N 0.279 115.880 115.700 -0.166 0.000 2.368 163 S HA -0.178 4.312 4.470 0.033 0.000 0.225 163 S C 1.900 176.437 174.600 -0.105 0.000 1.030 163 S CA 1.424 59.557 58.200 -0.113 0.000 0.999 163 S CB -0.194 62.929 63.200 -0.129 0.000 0.844 163 S HN 0.295 nan 8.310 nan 0.000 0.459 164 M N 0.789 120.285 119.600 -0.174 0.000 2.080 164 M HA -0.093 4.407 4.480 0.033 0.000 0.260 164 M C 2.013 178.030 176.300 -0.470 0.000 1.068 164 M CA 1.536 56.599 55.300 -0.396 0.000 1.109 164 M CB -0.683 31.731 32.600 -0.310 0.000 1.342 164 M HN 0.243 nan 8.290 nan 0.000 0.405 165 I N -0.962 119.543 120.570 -0.109 0.000 2.163 165 I HA -0.350 3.840 4.170 0.033 0.000 0.243 165 I C 2.502 178.592 176.117 -0.045 0.000 1.085 165 I CA 1.711 63.037 61.300 0.043 0.000 1.347 165 I CB -0.625 37.407 38.000 0.054 0.000 1.044 165 I HN 0.331 nan 8.210 nan 0.000 0.408 166 H N 1.248 120.274 119.070 -0.075 0.000 2.289 166 H HA -0.248 4.328 4.556 0.033 0.000 0.296 166 H C 1.867 177.191 175.328 -0.006 0.000 1.091 166 H CA 2.422 58.494 56.048 0.041 0.000 1.274 166 H CB -0.070 29.725 29.762 0.056 0.000 1.364 166 H HN 0.250 nan 8.280 nan 0.000 0.490 167 D N -0.605 119.792 120.400 -0.006 0.000 2.117 167 D HA -0.159 4.501 4.640 0.033 0.000 0.197 167 D C 1.979 178.269 176.300 -0.017 0.000 0.987 167 D CA 1.159 55.130 54.000 -0.048 0.000 0.829 167 D CB -0.446 40.269 40.800 -0.141 0.000 0.961 167 D HN 0.473 nan 8.370 nan 0.000 0.460 168 Y N 0.433 120.737 120.300 0.005 0.000 2.200 168 Y HA -0.023 4.546 4.550 0.032 0.000 0.290 168 Y C 2.500 178.361 175.900 -0.064 0.000 1.137 168 Y CA 0.459 58.572 58.100 0.022 0.000 1.163 168 Y CB -0.765 37.782 38.460 0.145 0.000 0.988 168 Y HN -0.016 nan 8.280 nan 0.000 0.518 169 M N -0.370 119.145 119.600 -0.140 0.000 2.159 169 M HA -0.234 4.266 4.480 0.033 0.000 0.263 169 M C 1.805 177.819 176.300 -0.477 0.000 1.063 169 M CA 1.590 56.542 55.300 -0.579 0.000 1.110 169 M CB -0.571 31.100 32.600 -1.549 0.000 1.374 169 M HN 0.312 nan 8.290 nan 0.000 0.411 170 N N 0.450 118.973 118.700 -0.294 0.000 2.149 170 N HA -0.139 4.621 4.740 0.033 0.000 0.188 170 N C 1.636 177.175 175.510 0.048 0.000 1.019 170 N CA 0.963 54.025 53.050 0.020 0.000 0.857 170 N CB -0.146 38.386 38.487 0.076 0.000 0.997 170 N HN 0.294 nan 8.380 nan 0.000 0.426 171 L N 0.843 122.100 121.223 0.056 0.000 2.127 171 L HA -0.137 4.223 4.340 0.033 0.000 0.211 171 L C 1.848 178.750 176.870 0.054 0.000 1.089 171 L CA 1.032 55.916 54.840 0.073 0.000 0.757 171 L CB -0.456 41.666 42.059 0.105 0.000 0.899 171 L HN 0.380 nan 8.230 nan 0.000 0.434 172 I N -2.405 118.189 120.570 0.040 0.000 4.025 172 I HA 0.128 4.318 4.170 0.033 0.000 0.336 172 I C 0.722 176.865 176.117 0.044 0.000 1.390 172 I CA -0.577 60.747 61.300 0.041 0.000 1.099 172 I CB -0.148 37.880 38.000 0.047 0.000 1.049 172 I HN 0.047 nan 8.210 nan 0.000 0.394 173 K N 1.862 122.294 120.400 0.053 0.000 2.298 173 K HA 0.405 4.745 4.320 0.033 0.000 0.280 173 K C -1.880 174.760 176.600 0.067 0.000 1.032 173 K CA -1.052 55.285 56.287 0.083 0.000 0.958 173 K CB 0.601 33.199 32.500 0.162 0.000 0.978 173 K HN -0.181 nan 8.250 nan 0.000 0.472 174 P HA -0.159 nan 4.420 nan 0.000 0.216 174 P C 0.463 177.786 177.300 0.038 0.000 1.153 174 P CA 1.353 64.478 63.100 0.041 0.000 0.858 174 P CB -0.070 31.650 31.700 0.032 0.000 0.789 175 G N 0.000 108.825 108.800 0.042 0.000 5.446 175 G HA2 0.000 3.980 3.960 0.033 0.000 0.244 175 G HA3 0.000 3.980 3.960 0.033 0.000 0.244 175 G CA 0.000 45.121 45.100 0.035 0.000 0.502 175 G HN 0.000 nan 8.290 nan 0.000 0.925