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 1wwz_1_A DATA FIRST_RESID 1 DATA SEQUENCE MDEIKIEKLK KLDKKALNEL IDVYMSGYEG LEEYGGEGRD YARNYIKWCW DATA SEQUENCE KKASDGFFVA KVGDKIVGFI VCDKDWFSKY EGRIVGAIHE FVVDKKFQGK DATA SEQUENCE GIGRKLLITC LDFLGKYNDT IELWVGEKNY GAMNLYEKFG FKKVGKSGIW DATA SEQUENCE VRMIKRQ VARS RESID RESNAME ATOMNAME SS_SHIFT SHIFT RC_SHIFT HM_SHIFT EF_SHIFT SIGMA FORMAT %4d %4s %4s %9.3f %9.3f %9.3f %9.3f %9.3f %9.3f 1 M HA 0.000 nan 4.480 nan 0.000 0.227 1 M C 0.000 176.323 176.300 0.039 0.000 1.140 1 M CA 0.000 55.320 55.300 0.033 0.000 0.988 1 M CB 0.000 32.621 32.600 0.035 0.000 1.302 2 D N 2.136 122.566 120.400 0.049 0.000 2.198 2 D HA 0.394 5.047 4.640 0.021 0.000 0.245 2 D C -1.093 175.240 176.300 0.055 0.000 1.079 2 D CA -0.184 53.850 54.000 0.055 0.000 0.854 2 D CB 1.730 42.576 40.800 0.076 0.000 1.148 2 D HN 0.387 nan 8.370 nan 0.000 0.456 3 E N 1.083 121.311 120.200 0.047 0.000 2.313 3 E HA 0.334 4.696 4.350 0.021 0.000 0.272 3 E C -0.075 176.552 176.600 0.046 0.000 1.038 3 E CA -0.506 55.921 56.400 0.044 0.000 0.863 3 E CB 1.653 31.376 29.700 0.038 0.000 1.060 3 E HN 0.304 nan 8.360 nan 0.000 0.402 4 I N 3.527 124.126 120.570 0.048 0.000 2.291 4 I HA 0.151 4.333 4.170 0.021 0.000 0.290 4 I C -0.103 176.040 176.117 0.043 0.000 1.050 4 I CA -0.282 61.045 61.300 0.046 0.000 1.245 4 I CB 0.451 38.484 38.000 0.056 0.000 1.405 4 I HN 0.180 nan 8.210 nan 0.000 0.478 5 K N 6.924 127.349 120.400 0.041 0.000 2.185 5 K HA 0.572 4.905 4.320 0.021 0.000 0.269 5 K C -0.816 175.824 176.600 0.066 0.000 0.987 5 K CA -0.752 55.565 56.287 0.050 0.000 0.865 5 K CB 2.131 34.658 32.500 0.045 0.000 1.090 5 K HN 0.386 nan 8.250 nan 0.000 0.450 6 I N 3.785 124.401 120.570 0.077 0.000 2.354 6 I HA 0.237 4.419 4.170 0.021 0.000 0.292 6 I C 0.068 176.282 176.117 0.161 0.000 0.989 6 I CA -0.456 60.911 61.300 0.112 0.000 1.188 6 I CB 1.031 39.070 38.000 0.064 0.000 1.342 6 I HN 0.769 nan 8.210 nan 0.000 0.457 7 E N 4.904 125.238 120.200 0.223 0.000 2.413 7 E HA 0.492 4.855 4.350 0.021 0.000 0.277 7 E C -1.222 175.515 176.600 0.227 0.000 0.958 7 E CA -1.161 55.373 56.400 0.223 0.000 0.779 7 E CB 2.163 31.936 29.700 0.121 0.000 1.278 7 E HN 0.260 nan 8.360 nan 0.000 0.456 8 K N 1.064 121.517 120.400 0.089 0.000 2.350 8 K HA 0.153 4.486 4.320 0.021 0.000 0.279 8 K C -0.391 176.185 176.600 -0.041 0.000 1.027 8 K CA -0.643 55.534 56.287 -0.183 0.000 0.969 8 K CB 0.649 32.980 32.500 -0.281 0.000 0.954 8 K HN 0.352 nan 8.250 nan 0.000 0.474 9 L N 4.809 126.034 121.223 0.003 0.000 2.456 9 L HA -0.001 4.352 4.340 0.021 0.000 0.277 9 L C 0.890 177.802 176.870 0.069 0.000 1.124 9 L CA 0.763 55.610 54.840 0.011 0.000 0.880 9 L CB 0.248 42.272 42.059 -0.059 0.000 1.192 9 L HN 0.561 nan 8.230 nan 0.000 0.463 10 K N 4.127 124.535 120.400 0.014 0.000 2.097 10 K HA -0.066 4.267 4.320 0.021 0.000 0.205 10 K C -0.082 176.583 176.600 0.109 0.000 1.050 10 K CA 1.364 57.684 56.287 0.054 0.000 0.938 10 K CB 0.010 32.513 32.500 0.006 0.000 0.718 10 K HN 0.687 nan 8.250 nan 0.000 0.442 11 K N -0.139 120.207 120.400 -0.090 0.000 2.546 11 K HA 0.256 4.588 4.320 0.021 0.000 0.264 11 K C -1.401 174.775 176.600 -0.707 0.000 0.937 11 K CA -0.812 55.331 56.287 -0.239 0.000 0.833 11 K CB 1.302 33.727 32.500 -0.125 0.000 1.378 11 K HN -0.171 nan 8.250 nan 0.000 0.432 12 L N 3.318 123.887 121.223 -1.090 0.000 2.556 12 L HA 0.237 4.590 4.340 0.021 0.000 0.245 12 L C -1.165 175.336 176.870 -0.616 0.000 1.174 12 L CA 0.022 54.160 54.840 -1.169 0.000 1.117 12 L CB -0.511 40.391 42.059 -1.928 0.000 1.409 12 L HN 0.744 nan 8.230 nan 0.000 0.411 13 D N -0.306 119.844 120.400 -0.416 0.000 2.354 13 D HA 0.109 4.761 4.640 0.021 0.000 0.247 13 D C 0.831 176.989 176.300 -0.237 0.000 1.138 13 D CA -0.409 53.433 54.000 -0.263 0.000 0.958 13 D CB 0.805 41.492 40.800 -0.189 0.000 1.144 13 D HN 0.195 nan 8.370 nan 0.000 0.458 14 K N -0.186 120.113 120.400 -0.168 0.000 2.173 14 K HA -0.262 4.071 4.320 0.021 0.000 0.207 14 K C 1.769 178.292 176.600 -0.127 0.000 1.046 14 K CA 1.553 57.759 56.287 -0.135 0.000 0.929 14 K CB -0.128 32.316 32.500 -0.093 0.000 0.720 14 K HN 0.479 nan 8.250 nan 0.000 0.453 15 K N 0.916 121.241 120.400 -0.125 0.000 2.001 15 K HA -0.106 4.227 4.320 0.021 0.000 0.208 15 K C 2.215 178.738 176.600 -0.130 0.000 1.048 15 K CA 1.222 57.446 56.287 -0.106 0.000 0.932 15 K CB -0.137 32.308 32.500 -0.092 0.000 0.715 15 K HN 0.101 nan 8.250 nan 0.000 0.437 16 A N 1.522 124.231 122.820 -0.185 0.000 1.902 16 A HA -0.155 4.178 4.320 0.021 0.000 0.217 16 A C 2.094 179.530 177.584 -0.246 0.000 1.181 16 A CA 1.463 53.363 52.037 -0.228 0.000 0.623 16 A CB -0.727 18.077 19.000 -0.328 0.000 0.818 16 A HN 0.424 nan 8.150 nan 0.000 0.443 17 L N 0.528 121.587 121.223 -0.274 0.000 2.042 17 L HA -0.191 4.161 4.340 0.021 0.000 0.210 17 L C 1.955 178.742 176.870 -0.139 0.000 1.076 17 L CA 2.619 57.311 54.840 -0.246 0.000 0.749 17 L CB -0.948 40.969 42.059 -0.236 0.000 0.893 17 L HN 0.497 nan 8.230 nan 0.000 0.432 18 N N -0.428 118.210 118.700 -0.104 0.000 2.120 18 N HA -0.210 4.543 4.740 0.021 0.000 0.188 18 N C 1.777 177.277 175.510 -0.016 0.000 1.024 18 N CA 1.756 54.777 53.050 -0.047 0.000 0.852 18 N CB -0.054 38.408 38.487 -0.041 0.000 1.003 18 N HN 0.520 nan 8.380 nan 0.000 0.424 19 E N -0.170 120.008 120.200 -0.037 0.000 2.077 19 E HA -0.143 4.219 4.350 0.021 0.000 0.193 19 E C 1.992 178.615 176.600 0.039 0.000 0.989 19 E CA 0.838 57.237 56.400 -0.001 0.000 0.800 19 E CB -0.124 29.559 29.700 -0.028 0.000 0.746 19 E HN 0.402 nan 8.360 nan 0.000 0.452 20 L N 0.741 121.946 121.223 -0.029 0.000 2.083 20 L HA -0.188 4.164 4.340 0.021 0.000 0.209 20 L C 2.446 179.433 176.870 0.195 0.000 1.083 20 L CA 0.890 55.718 54.840 -0.020 0.000 0.752 20 L CB -0.343 41.521 42.059 -0.325 0.000 0.899 20 L HN 0.171 nan 8.230 nan 0.000 0.433 21 I N -0.220 120.419 120.570 0.114 0.000 2.179 21 I HA -0.294 3.889 4.170 0.021 0.000 0.242 21 I C 2.127 178.399 176.117 0.258 0.000 1.088 21 I CA 1.196 62.601 61.300 0.174 0.000 1.357 21 I CB -0.442 37.602 38.000 0.074 0.000 1.051 21 I HN 0.280 nan 8.210 nan 0.000 0.409 22 D N 0.674 121.185 120.400 0.185 0.000 2.104 22 D HA -0.148 4.505 4.640 0.021 0.000 0.194 22 D C 2.363 178.803 176.300 0.234 0.000 0.994 22 D CA 1.175 55.283 54.000 0.180 0.000 0.830 22 D CB -0.470 40.403 40.800 0.123 0.000 0.959 22 D HN 0.141 nan 8.370 nan 0.000 0.452 23 V N 0.491 120.568 119.914 0.272 0.000 2.343 23 V HA -0.274 3.858 4.120 0.021 0.000 0.247 23 V C 2.210 178.517 176.094 0.356 0.000 1.051 23 V CA 1.506 63.984 62.300 0.297 0.000 1.036 23 V CB -0.664 31.382 31.823 0.371 0.000 0.654 23 V HN 0.207 nan 8.190 nan 0.000 0.451 24 Y N -0.165 120.365 120.300 0.385 0.000 2.114 24 Y HA -0.280 4.282 4.550 0.021 0.000 0.284 24 Y C 2.605 178.719 175.900 0.356 0.000 1.143 24 Y CA 1.980 60.340 58.100 0.433 0.000 1.135 24 Y CB -0.110 38.664 38.460 0.523 0.000 0.980 24 Y HN 0.107 nan 8.280 nan 0.000 0.499 25 M N -0.559 119.363 119.600 0.537 0.000 2.159 25 M HA -0.203 4.289 4.480 0.021 0.000 0.263 25 M C 2.554 178.973 176.300 0.199 0.000 1.063 25 M CA 1.796 57.312 55.300 0.359 0.000 1.110 25 M CB -1.634 31.133 32.600 0.279 0.000 1.374 25 M HN 0.371 nan 8.290 nan 0.000 0.411 26 S N 0.341 116.142 115.700 0.168 0.000 2.355 26 S HA -0.072 4.411 4.470 0.021 0.000 0.222 26 S C 2.049 176.666 174.600 0.028 0.000 1.031 26 S CA 1.672 59.930 58.200 0.098 0.000 0.993 26 S CB -0.563 62.705 63.200 0.114 0.000 0.859 26 S HN 0.540 nan 8.310 nan 0.000 0.453 27 G N -1.101 107.689 108.800 -0.016 0.000 2.422 27 G HA2 -0.109 3.864 3.960 0.021 0.000 0.218 27 G HA3 -0.109 3.864 3.960 0.021 0.000 0.218 27 G C 0.981 175.695 174.900 -0.311 0.000 1.140 27 G CA 0.532 45.518 45.100 -0.190 0.000 0.775 27 G HN 0.629 nan 8.290 nan 0.000 0.545 28 Y N 0.594 120.779 120.300 -0.191 0.000 2.471 28 Y HA 0.244 4.806 4.550 0.020 0.000 0.286 28 Y C 1.214 177.054 175.900 -0.100 0.000 1.188 28 Y CA -0.406 57.577 58.100 -0.195 0.000 1.286 28 Y CB 0.374 38.637 38.460 -0.329 0.000 1.072 28 Y HN 0.150 nan 8.280 nan 0.000 0.517 29 E N 0.292 120.514 120.200 0.038 0.000 2.415 29 E HA 0.182 4.545 4.350 0.021 0.000 0.260 29 E C 1.036 177.634 176.600 -0.003 0.000 1.016 29 E CA 0.992 57.409 56.400 0.028 0.000 0.924 29 E CB 0.111 29.823 29.700 0.020 0.000 0.961 29 E HN 0.629 nan 8.360 nan 0.000 0.459 30 G N 3.945 112.744 108.800 -0.002 0.000 2.232 30 G HA2 -0.255 3.718 3.960 0.021 0.000 0.226 30 G HA3 -0.255 3.718 3.960 0.021 0.000 0.226 30 G C 0.540 175.424 174.900 -0.026 0.000 0.996 30 G CA 0.156 45.243 45.100 -0.021 0.000 0.626 30 G HN 0.556 nan 8.290 nan 0.000 0.509 31 L N 0.827 122.057 121.223 0.012 0.000 3.141 31 L HA 0.370 4.723 4.340 0.021 0.000 0.267 31 L C 1.629 178.514 176.870 0.026 0.000 1.281 31 L CA -0.217 54.654 54.840 0.051 0.000 1.037 31 L CB 0.704 42.870 42.059 0.178 0.000 1.407 31 L HN 0.077 nan 8.230 nan 0.000 0.566 32 E N 0.417 120.584 120.200 -0.056 0.000 2.273 32 E HA -0.284 4.078 4.350 0.021 0.000 0.198 32 E C 1.858 178.318 176.600 -0.234 0.000 1.002 32 E CA 0.984 57.314 56.400 -0.117 0.000 0.828 32 E CB 0.043 29.682 29.700 -0.102 0.000 0.747 32 E HN 0.476 nan 8.360 nan 0.000 0.491 33 E N -0.721 119.264 120.200 -0.359 0.000 2.204 33 E HA -0.217 4.146 4.350 0.021 0.000 0.195 33 E C 0.815 177.065 176.600 -0.582 0.000 0.990 33 E CA 1.082 57.150 56.400 -0.553 0.000 0.821 33 E CB 0.056 29.261 29.700 -0.826 0.000 0.750 33 E HN 0.405 nan 8.360 nan 0.000 0.477 34 Y N -1.804 118.421 120.300 -0.126 0.000 2.581 34 Y HA 0.346 4.907 4.550 0.018 0.000 0.271 34 Y C 2.244 178.093 175.900 -0.085 0.000 1.100 34 Y CA 0.424 58.502 58.100 -0.035 0.000 1.281 34 Y CB -0.250 38.217 38.460 0.012 0.000 1.237 34 Y HN 0.083 nan 8.280 nan 0.000 0.514 35 G N -0.215 108.476 108.800 -0.182 0.000 2.813 35 G HA2 0.385 4.358 3.960 0.021 0.000 0.209 35 G HA3 0.385 4.358 3.960 0.021 0.000 0.209 35 G C 0.801 175.379 174.900 -0.537 0.000 1.150 35 G CA 0.484 45.187 45.100 -0.661 0.000 0.785 35 G HN 0.631 nan 8.290 nan 0.000 0.535 36 G N -0.498 107.922 108.800 -0.633 0.000 2.795 36 G HA2 -0.101 3.872 3.960 0.021 0.000 0.664 36 G HA3 -0.101 3.872 3.960 0.021 0.000 0.664 36 G C -0.801 173.864 174.900 -0.391 0.000 1.381 36 G CA -0.624 43.915 45.100 -0.934 0.000 0.853 36 G HN 0.266 nan 8.290 nan 0.000 0.545 37 E N 0.351 120.402 120.200 -0.247 0.000 2.183 37 E HA 0.633 4.996 4.350 0.021 0.000 0.271 37 E C 0.599 177.217 176.600 0.029 0.000 0.919 37 E CA 0.554 56.915 56.400 -0.065 0.000 0.781 37 E CB 1.399 31.068 29.700 -0.052 0.000 1.140 37 E HN 2.331 nan 8.360 nan 0.000 0.402 38 G N 2.164 111.003 108.800 0.065 0.000 2.705 38 G HA2 -0.255 3.718 3.960 0.021 0.000 0.686 38 G HA3 -0.255 3.718 3.960 0.021 0.000 0.686 38 G C 0.414 175.392 174.900 0.130 0.000 1.285 38 G CA -0.398 44.756 45.100 0.090 0.000 0.800 38 G HN 0.594 nan 8.290 nan 0.000 0.611 39 R N 0.472 121.037 120.500 0.107 0.000 2.189 39 R HA -0.014 4.339 4.340 0.021 0.000 0.223 39 R C 1.957 178.304 176.300 0.079 0.000 1.092 39 R CA 1.754 57.915 56.100 0.102 0.000 0.989 39 R CB -0.135 30.212 30.300 0.077 0.000 0.876 39 R HN 0.641 nan 8.270 nan 0.000 0.457 40 D N -0.086 120.362 120.400 0.080 0.000 2.097 40 D HA -0.209 4.444 4.640 0.021 0.000 0.195 40 D C 1.508 177.849 176.300 0.069 0.000 0.989 40 D CA 1.135 55.170 54.000 0.060 0.000 0.827 40 D CB -0.235 40.599 40.800 0.057 0.000 0.966 40 D HN 0.214 nan 8.370 nan 0.000 0.456 41 Y N 1.303 121.599 120.300 -0.006 0.000 2.128 41 Y HA -0.266 4.296 4.550 0.021 0.000 0.284 41 Y C 2.282 178.143 175.900 -0.064 0.000 1.154 41 Y CA 1.942 60.031 58.100 -0.017 0.000 1.149 41 Y CB -0.337 38.121 38.460 -0.003 0.000 0.976 41 Y HN -0.031 nan 8.280 nan 0.000 0.505 42 A N 0.643 123.531 122.820 0.112 0.000 1.883 42 A HA -0.246 4.087 4.320 0.021 0.000 0.217 42 A C 2.354 179.828 177.584 -0.183 0.000 1.186 42 A CA 1.950 53.815 52.037 -0.286 0.000 0.624 42 A CB -0.927 17.878 19.000 -0.325 0.000 0.822 42 A HN 0.585 nan 8.150 nan 0.000 0.444 43 R N -0.287 120.169 120.500 -0.073 0.000 2.083 43 R HA -0.178 4.175 4.340 0.021 0.000 0.237 43 R C 1.841 178.114 176.300 -0.044 0.000 1.137 43 R CA 1.901 57.970 56.100 -0.053 0.000 0.951 43 R CB -0.336 29.947 30.300 -0.028 0.000 0.851 43 R HN 0.565 nan 8.270 nan 0.000 0.434 44 N N -0.256 118.412 118.700 -0.054 0.000 2.142 44 N HA -0.204 4.548 4.740 0.021 0.000 0.186 44 N C 1.555 177.072 175.510 0.013 0.000 1.023 44 N CA 1.172 54.200 53.050 -0.037 0.000 0.852 44 N CB -0.571 37.865 38.487 -0.086 0.000 0.998 44 N HN 0.292 nan 8.380 nan 0.000 0.424 45 Y N 1.782 121.954 120.300 -0.215 0.000 2.200 45 Y HA 0.031 4.594 4.550 0.022 0.000 0.290 45 Y C 2.206 178.178 175.900 0.120 0.000 1.137 45 Y CA 0.932 58.959 58.100 -0.121 0.000 1.163 45 Y CB -0.446 37.866 38.460 -0.247 0.000 0.988 45 Y HN -0.051 nan 8.280 nan 0.000 0.518 46 I N -0.052 120.525 120.570 0.013 0.000 2.286 46 I HA -0.341 3.842 4.170 0.021 0.000 0.248 46 I C 2.254 178.431 176.117 0.100 0.000 1.115 46 I CA 1.583 62.925 61.300 0.070 0.000 1.392 46 I CB -0.378 37.653 38.000 0.051 0.000 1.065 46 I HN 0.153 nan 8.210 nan 0.000 0.418 47 K N -0.252 120.183 120.400 0.059 0.000 2.057 47 K HA -0.239 4.093 4.320 0.021 0.000 0.207 47 K C 1.941 178.630 176.600 0.149 0.000 1.049 47 K CA 1.780 58.117 56.287 0.083 0.000 0.931 47 K CB -0.330 32.197 32.500 0.046 0.000 0.714 47 K HN 0.344 nan 8.250 nan 0.000 0.440 48 W N 1.233 122.500 121.300 -0.055 0.000 2.358 48 W HA -0.252 4.422 4.660 0.022 0.000 0.303 48 W C 1.949 178.400 176.519 -0.114 0.000 1.208 48 W CA 1.127 58.424 57.345 -0.081 0.000 1.274 48 W CB -0.366 29.029 29.460 -0.109 0.000 1.138 48 W HN 0.029 nan 8.180 nan 0.000 0.515 49 C N -0.367 118.940 119.300 0.012 0.000 2.429 49 C HA -0.223 4.249 4.460 0.021 0.000 0.277 49 C C 2.582 177.611 174.990 0.064 0.000 1.262 49 C CA 1.097 60.064 59.018 -0.085 0.000 1.733 49 C CB -1.857 25.895 27.740 0.021 0.000 2.010 49 C HN 0.677 nan 8.230 nan 0.000 0.483 50 W N 1.907 123.223 121.300 0.027 0.000 2.355 50 W HA -0.155 4.517 4.660 0.021 0.000 0.309 50 W C 2.439 178.876 176.519 -0.135 0.000 1.206 50 W CA 1.799 59.124 57.345 -0.034 0.000 1.284 50 W CB -0.496 28.840 29.460 -0.206 0.000 1.145 50 W HN 0.336 nan 8.180 nan 0.000 0.502 51 K N 0.775 121.079 120.400 -0.159 0.000 2.097 51 K HA -0.243 4.089 4.320 0.021 0.000 0.206 51 K C 2.107 178.469 176.600 -0.397 0.000 1.049 51 K CA 1.698 57.811 56.287 -0.291 0.000 0.933 51 K CB -0.157 32.228 32.500 -0.192 0.000 0.717 51 K HN -0.145 nan 8.250 nan 0.000 0.442 52 K N -0.412 119.682 120.400 -0.511 0.000 2.116 52 K HA 0.070 4.403 4.320 0.021 0.000 0.203 52 K C 0.256 176.700 176.600 -0.260 0.000 1.052 52 K CA 1.185 57.181 56.287 -0.484 0.000 0.952 52 K CB 0.505 32.463 32.500 -0.903 0.000 0.729 52 K HN 0.179 nan 8.250 nan 0.000 0.446 53 A N -0.371 122.314 122.820 -0.225 0.000 3.106 53 A HA 0.212 4.544 4.320 0.021 0.000 0.227 53 A C 0.839 178.323 177.584 -0.167 0.000 0.920 53 A CA 0.120 52.090 52.037 -0.110 0.000 1.088 53 A CB -0.357 18.682 19.000 0.065 0.000 1.233 53 A HN 0.184 nan 8.150 nan 0.000 0.503 54 S N -0.227 115.186 115.700 -0.479 0.000 2.400 54 S HA -0.240 4.243 4.470 0.021 0.000 0.232 54 S C 1.409 175.717 174.600 -0.486 0.000 1.025 54 S CA 1.876 59.558 58.200 -0.864 0.000 0.993 54 S CB -0.393 61.650 63.200 -1.928 0.000 0.808 54 S HN 0.544 nan 8.310 nan 0.000 0.478 55 D N 2.173 122.369 120.400 -0.341 0.000 2.309 55 D HA 0.012 4.664 4.640 0.021 0.000 0.212 55 D C 1.344 177.439 176.300 -0.341 0.000 0.968 55 D CA 1.217 55.085 54.000 -0.221 0.000 0.882 55 D CB -0.618 40.144 40.800 -0.062 0.000 0.918 55 D HN 0.547 nan 8.370 nan 0.000 0.503 56 G N -1.245 107.359 108.800 -0.326 0.000 3.993 56 G HA2 0.124 4.097 3.960 0.021 0.000 0.294 56 G HA3 0.124 4.097 3.960 0.021 0.000 0.294 56 G C -0.519 174.148 174.900 -0.388 0.000 1.043 56 G CA -0.568 44.174 45.100 -0.596 0.000 0.839 56 G HN 0.177 nan 8.290 nan 0.000 0.516 57 F N 1.846 121.516 119.950 -0.466 0.000 2.368 57 F HA 0.600 5.140 4.527 0.022 0.000 0.362 57 F C -0.645 174.964 175.800 -0.318 0.000 1.137 57 F CA -1.049 56.856 58.000 -0.159 0.000 1.161 57 F CB 0.391 39.441 39.000 0.084 0.000 1.265 57 F HN -0.060 nan 8.300 nan 0.000 0.530 58 F N 4.807 124.854 119.950 0.161 0.000 2.443 58 F HA 0.569 5.108 4.527 0.021 0.000 0.335 58 F C -0.216 175.731 175.800 0.246 0.000 1.104 58 F CA -0.987 57.098 58.000 0.142 0.000 1.013 58 F CB 1.597 40.604 39.000 0.011 0.000 1.136 58 F HN 0.150 nan 8.300 nan 0.000 0.470 59 V N 0.255 120.403 119.914 0.391 0.000 2.769 59 V HA 0.951 5.084 4.120 0.021 0.000 0.312 59 V C -0.552 175.679 176.094 0.229 0.000 1.061 59 V CA -1.200 61.297 62.300 0.328 0.000 0.931 59 V CB 1.255 33.222 31.823 0.240 0.000 1.010 59 V HN 0.926 nan 8.190 nan 0.000 0.433 60 A N 3.611 126.543 122.820 0.187 0.000 2.292 60 A HA 0.823 5.156 4.320 0.021 0.000 0.319 60 A C -0.116 177.493 177.584 0.041 0.000 1.206 60 A CA -0.701 51.398 52.037 0.104 0.000 0.835 60 A CB 0.680 19.731 19.000 0.085 0.000 1.164 60 A HN 0.935 nan 8.150 nan 0.000 0.505 61 K N 1.164 121.576 120.400 0.019 0.000 2.371 61 K HA 0.623 4.956 4.320 0.021 0.000 0.251 61 K C -1.556 175.023 176.600 -0.036 0.000 0.934 61 K CA -0.734 55.539 56.287 -0.024 0.000 0.798 61 K CB 2.712 35.215 32.500 0.004 0.000 1.204 61 K HN 0.328 nan 8.250 nan 0.000 0.427 62 V N 2.644 122.512 119.914 -0.077 0.000 2.340 62 V HA 0.474 4.606 4.120 0.021 0.000 0.277 62 V C 0.515 176.604 176.094 -0.008 0.000 1.017 62 V CA 0.045 62.327 62.300 -0.030 0.000 0.820 62 V CB 0.222 32.024 31.823 -0.036 0.000 1.028 62 V HN 1.144 nan 8.190 nan 0.000 0.436 63 G N 4.349 113.156 108.800 0.011 0.000 2.520 63 G HA2 -0.198 3.775 3.960 0.021 0.000 0.248 63 G HA3 -0.198 3.775 3.960 0.021 0.000 0.248 63 G C 0.183 175.086 174.900 0.005 0.000 1.161 63 G CA 0.341 45.451 45.100 0.016 0.000 0.946 63 G HN 0.504 nan 8.290 nan 0.000 0.565 64 D N 1.682 122.084 120.400 0.003 0.000 2.369 64 D HA 0.134 4.786 4.640 0.021 0.000 0.211 64 D C 1.008 177.300 176.300 -0.013 0.000 1.077 64 D CA 0.883 54.880 54.000 -0.004 0.000 0.842 64 D CB 0.345 41.145 40.800 -0.000 0.000 0.947 64 D HN 0.710 nan 8.370 nan 0.000 0.509 65 K N 0.673 121.059 120.400 -0.023 0.000 2.164 65 K HA 0.482 4.815 4.320 0.021 0.000 0.258 65 K C -0.227 176.332 176.600 -0.068 0.000 0.951 65 K CA -0.655 55.609 56.287 -0.038 0.000 0.844 65 K CB 2.063 34.543 32.500 -0.033 0.000 1.099 65 K HN -0.217 nan 8.250 nan 0.000 0.435 66 I N 3.500 124.044 120.570 -0.043 0.000 2.441 66 I HA -0.023 4.159 4.170 0.021 0.000 0.287 66 I C 0.970 177.047 176.117 -0.067 0.000 1.049 66 I CA -0.527 60.762 61.300 -0.019 0.000 1.381 66 I CB 1.534 39.556 38.000 0.036 0.000 1.409 66 I HN 0.688 nan 8.210 nan 0.000 0.523 67 V N 2.376 122.209 119.914 -0.135 0.000 3.477 67 V HA 0.636 4.769 4.120 0.021 0.000 0.297 67 V C 0.468 176.531 176.094 -0.051 0.000 1.433 67 V CA 0.269 62.404 62.300 -0.276 0.000 1.052 67 V CB 0.069 31.389 31.823 -0.839 0.000 0.895 67 V HN 0.842 nan 8.190 nan 0.000 0.438 68 G N 0.546 109.404 108.800 0.097 0.000 2.489 68 G HA2 0.617 4.590 3.960 0.021 0.000 0.291 68 G HA3 0.617 4.590 3.960 0.021 0.000 0.291 68 G C -1.554 173.562 174.900 0.360 0.000 1.487 68 G CA -0.139 45.060 45.100 0.166 0.000 0.795 68 G HN 1.028 nan 8.290 nan 0.000 0.513 69 F N -1.008 119.051 119.950 0.182 0.000 2.741 69 F HA 0.872 5.412 4.527 0.022 0.000 0.311 69 F C -1.675 174.253 175.800 0.213 0.000 1.149 69 F CA -1.433 56.688 58.000 0.202 0.000 0.930 69 F CB 1.667 40.812 39.000 0.242 0.000 1.312 69 F HN 0.655 nan 8.300 nan 0.000 0.450 70 I N 2.095 122.828 120.570 0.271 0.000 2.722 70 I HA 0.675 4.858 4.170 0.021 0.000 0.295 70 I C -1.788 174.324 176.117 -0.008 0.000 1.161 70 I CA -1.081 60.269 61.300 0.083 0.000 1.032 70 I CB 2.270 40.218 38.000 -0.087 0.000 1.244 70 I HN 0.632 nan 8.210 nan 0.000 0.421 71 V N 6.556 126.424 119.914 -0.076 0.000 2.334 71 V HA 0.343 4.476 4.120 0.021 0.000 0.281 71 V C -0.582 175.493 176.094 -0.032 0.000 1.016 71 V CA -0.461 61.742 62.300 -0.162 0.000 0.832 71 V CB 0.917 32.648 31.823 -0.153 0.000 0.999 71 V HN 0.762 nan 8.190 nan 0.000 0.439 72 C N 3.562 122.882 119.300 0.032 0.000 2.281 72 C HA 0.521 4.993 4.460 0.021 0.000 0.325 72 C C 0.029 175.115 174.990 0.160 0.000 1.282 72 C CA -0.807 58.280 59.018 0.114 0.000 1.640 72 C CB 0.618 28.548 27.740 0.317 0.000 2.288 72 C HN 0.805 nan 8.230 nan 0.000 0.507 73 D N 2.295 122.726 120.400 0.052 0.000 2.392 73 D HA 0.180 4.833 4.640 0.021 0.000 0.228 73 D C 0.848 177.226 176.300 0.130 0.000 1.074 73 D CA -0.310 53.751 54.000 0.103 0.000 0.838 73 D CB 1.034 41.866 40.800 0.054 0.000 1.067 73 D HN 0.730 nan 8.370 nan 0.000 0.511 74 K N 1.912 122.372 120.400 0.099 0.000 2.487 74 K HA 0.011 4.343 4.320 0.021 0.000 0.192 74 K C 0.132 176.738 176.600 0.010 0.000 1.027 74 K CA 0.194 56.463 56.287 -0.029 0.000 1.054 74 K CB 0.464 32.703 32.500 -0.435 0.000 0.824 74 K HN 0.024 nan 8.250 nan 0.000 0.510 75 D N 0.788 121.246 120.400 0.097 0.000 2.749 75 D HA 0.071 4.724 4.640 0.021 0.000 0.338 75 D C -1.769 174.700 176.300 0.281 0.000 1.236 75 D CA -0.523 53.554 54.000 0.129 0.000 0.845 75 D CB 0.079 40.910 40.800 0.052 0.000 1.080 75 D HN 0.330 nan 8.370 nan 0.000 0.497 76 W N 3.134 124.488 121.300 0.090 0.000 2.475 76 W HA 0.397 5.069 4.660 0.019 0.000 0.317 76 W C -1.479 175.135 176.519 0.159 0.000 1.046 76 W CA -1.150 56.287 57.345 0.154 0.000 1.215 76 W CB 1.005 30.547 29.460 0.137 0.000 1.335 76 W HN 0.002 nan 8.180 nan 0.000 0.471 77 F N 5.136 124.753 119.950 -0.554 0.000 2.411 77 F HA 0.276 4.815 4.527 0.021 0.000 0.350 77 F C 0.097 175.659 175.800 -0.396 0.000 1.114 77 F CA 0.288 58.068 58.000 -0.367 0.000 1.135 77 F CB 1.242 40.053 39.000 -0.315 0.000 1.120 77 F HN 0.129 nan 8.300 nan 0.000 0.495 78 S N 5.691 121.009 115.700 -0.635 0.000 2.456 78 S HA 0.307 4.789 4.470 0.021 0.000 0.316 78 S C 0.686 175.102 174.600 -0.307 0.000 1.089 78 S CA -0.741 57.346 58.200 -0.188 0.000 1.101 78 S CB 0.988 64.224 63.200 0.060 0.000 0.995 78 S HN 0.835 nan 8.310 nan 0.000 0.468 79 K N 3.243 123.585 120.400 -0.097 0.000 2.283 79 K HA -0.070 4.262 4.320 0.021 0.000 0.202 79 K C 0.657 177.128 176.600 -0.214 0.000 1.048 79 K CA 1.418 57.630 56.287 -0.124 0.000 0.948 79 K CB -0.133 32.235 32.500 -0.221 0.000 0.742 79 K HN 0.703 nan 8.250 nan 0.000 0.458 80 Y N 1.214 121.556 120.300 0.070 0.000 2.286 80 Y HA -0.054 4.508 4.550 0.020 0.000 0.293 80 Y C 2.032 177.930 175.900 -0.004 0.000 1.124 80 Y CA 0.729 58.864 58.100 0.058 0.000 1.178 80 Y CB 0.117 38.630 38.460 0.088 0.000 1.010 80 Y HN -0.015 nan 8.280 nan 0.000 0.536 81 E N -0.719 119.526 120.200 0.075 0.000 2.447 81 E HA 0.123 4.485 4.350 0.021 0.000 0.195 81 E C 1.684 178.222 176.600 -0.102 0.000 1.028 81 E CA 0.706 57.096 56.400 -0.018 0.000 0.876 81 E CB -0.104 29.567 29.700 -0.047 0.000 0.885 81 E HN 0.458 nan 8.360 nan 0.000 0.500 82 G N 2.804 111.503 108.800 -0.168 0.000 2.225 82 G HA2 -0.341 3.632 3.960 0.021 0.000 0.267 82 G HA3 -0.341 3.632 3.960 0.021 0.000 0.267 82 G C 0.287 175.039 174.900 -0.247 0.000 1.024 82 G CA 1.143 46.165 45.100 -0.130 0.000 0.784 82 G HN 0.391 nan 8.290 nan 0.000 0.507 83 R N -2.276 117.807 120.500 -0.695 0.000 2.764 83 R HA 0.621 4.974 4.340 0.021 0.000 0.276 83 R C -0.615 175.290 176.300 -0.658 0.000 1.021 83 R CA -1.362 54.426 56.100 -0.520 0.000 0.870 83 R CB 0.396 30.615 30.300 -0.135 0.000 1.293 83 R HN 0.069 nan 8.270 nan 0.000 0.469 84 I N 2.536 122.998 120.570 -0.180 0.000 2.556 84 I HA 0.188 4.371 4.170 0.021 0.000 0.284 84 I C 0.783 176.882 176.117 -0.030 0.000 1.114 84 I CA 0.015 61.291 61.300 -0.040 0.000 1.418 84 I CB 0.745 38.800 38.000 0.093 0.000 1.394 84 I HN 0.571 nan 8.210 nan 0.000 0.552 85 V N 3.398 123.333 119.914 0.035 0.000 3.156 85 V HA 0.966 5.098 4.120 0.021 0.000 0.310 85 V C 0.020 176.204 176.094 0.150 0.000 1.234 85 V CA -0.896 61.449 62.300 0.074 0.000 1.065 85 V CB 1.272 33.135 31.823 0.067 0.000 1.088 85 V HN 0.751 nan 8.190 nan 0.000 0.451 86 G N -0.630 108.236 108.800 0.110 0.000 2.425 86 G HA2 0.843 4.816 3.960 0.021 0.000 0.302 86 G HA3 0.843 4.816 3.960 0.021 0.000 0.302 86 G C -0.435 174.510 174.900 0.074 0.000 1.159 86 G CA -0.121 45.041 45.100 0.103 0.000 0.865 86 G HN 1.787 nan 8.290 nan 0.000 0.515 87 A N 0.566 123.364 122.820 -0.035 0.000 2.572 87 A HA 0.731 5.064 4.320 0.021 0.000 0.295 87 A C -0.928 176.445 177.584 -0.352 0.000 1.072 87 A CA -0.639 51.245 52.037 -0.255 0.000 0.691 87 A CB 1.318 19.939 19.000 -0.633 0.000 1.291 87 A HN 0.642 nan 8.150 nan 0.000 0.404 88 I N 2.491 122.859 120.570 -0.338 0.000 2.354 88 I HA 0.291 4.474 4.170 0.021 0.000 0.286 88 I C 0.394 176.378 176.117 -0.221 0.000 1.007 88 I CA -0.570 60.581 61.300 -0.249 0.000 1.167 88 I CB 1.230 39.103 38.000 -0.212 0.000 1.320 88 I HN 0.787 nan 8.210 nan 0.000 0.458 89 H N 3.151 122.204 119.070 -0.029 0.000 2.465 89 H HA 0.212 4.780 4.556 0.020 0.000 0.289 89 H C 0.235 175.715 175.328 0.254 0.000 1.022 89 H CA 0.647 56.737 56.048 0.069 0.000 1.340 89 H CB 0.589 30.381 29.762 0.049 0.000 1.437 89 H HN 0.507 nan 8.280 nan 0.000 0.539 90 E N -0.672 119.720 120.200 0.321 0.000 2.392 90 E HA 0.372 4.734 4.350 0.021 0.000 0.279 90 E C -2.171 174.579 176.600 0.249 0.000 0.964 90 E CA -0.793 55.835 56.400 0.380 0.000 0.777 90 E CB 1.863 31.865 29.700 0.503 0.000 1.249 90 E HN -0.087 nan 8.360 nan 0.000 0.449 91 F N 3.903 123.828 119.950 -0.041 0.000 2.881 91 F HA 0.606 5.145 4.527 0.020 0.000 0.348 91 F C -2.310 173.317 175.800 -0.289 0.000 1.240 91 F CA -0.726 57.164 58.000 -0.183 0.000 1.130 91 F CB 0.706 39.677 39.000 -0.048 0.000 1.417 91 F HN 0.359 nan 8.300 nan 0.000 0.585 92 V N 6.513 126.155 119.914 -0.454 0.000 3.077 92 V HA 0.852 4.984 4.120 0.021 0.000 0.299 92 V C -2.141 173.716 176.094 -0.395 0.000 1.276 92 V CA -0.497 61.462 62.300 -0.568 0.000 0.993 92 V CB 2.421 33.953 31.823 -0.485 0.000 1.076 92 V HN 0.561 nan 8.190 nan 0.000 0.434 93 V N 4.642 124.356 119.914 -0.334 0.000 2.656 93 V HA 0.450 4.583 4.120 0.021 0.000 0.307 93 V C -0.217 175.840 176.094 -0.061 0.000 1.051 93 V CA -0.680 61.535 62.300 -0.142 0.000 0.893 93 V CB 1.861 33.604 31.823 -0.134 0.000 0.999 93 V HN 1.024 nan 8.190 nan 0.000 0.426 94 D N 2.931 123.366 120.400 0.059 0.000 2.583 94 D HA -0.085 4.567 4.640 0.021 0.000 0.232 94 D C 1.073 177.446 176.300 0.123 0.000 1.128 94 D CA 0.167 54.252 54.000 0.141 0.000 0.859 94 D CB 1.084 42.052 40.800 0.280 0.000 1.169 94 D HN 0.598 nan 8.370 nan 0.000 0.481 95 K N 4.155 124.588 120.400 0.054 0.000 2.089 95 K HA -0.212 4.120 4.320 0.021 0.000 0.210 95 K C 1.610 178.212 176.600 0.003 0.000 1.048 95 K CA 1.749 58.035 56.287 -0.001 0.000 0.926 95 K CB -0.001 32.491 32.500 -0.014 0.000 0.714 95 K HN 0.420 nan 8.250 nan 0.000 0.448 96 K N -1.176 119.238 120.400 0.023 0.000 2.283 96 K HA -0.080 4.252 4.320 0.021 0.000 0.202 96 K C 1.165 177.588 176.600 -0.296 0.000 1.048 96 K CA 1.050 57.257 56.287 -0.134 0.000 0.948 96 K CB -0.064 32.327 32.500 -0.181 0.000 0.742 96 K HN 0.159 nan 8.250 nan 0.000 0.458 97 F N 1.120 121.059 119.950 -0.018 0.000 2.678 97 F HA 0.148 4.687 4.527 0.021 0.000 0.305 97 F C 0.676 176.455 175.800 -0.035 0.000 1.090 97 F CA -0.439 57.552 58.000 -0.015 0.000 1.272 97 F CB 0.321 39.322 39.000 0.002 0.000 1.060 97 F HN -0.119 nan 8.300 nan 0.000 0.576 98 Q N -0.188 119.648 119.800 0.061 0.000 2.443 98 Q HA 0.379 4.732 4.340 0.021 0.000 0.232 98 Q C 1.333 177.321 176.000 -0.019 0.000 1.026 98 Q CA 0.638 56.435 55.803 -0.010 0.000 0.924 98 Q CB 0.684 29.379 28.738 -0.072 0.000 1.256 98 Q HN 0.428 nan 8.270 nan 0.000 0.519 99 G N 0.917 109.699 108.800 -0.030 0.000 2.155 99 G HA2 -0.323 3.650 3.960 0.021 0.000 0.257 99 G HA3 -0.323 3.650 3.960 0.021 0.000 0.257 99 G C 0.285 175.187 174.900 0.003 0.000 0.983 99 G CA 0.652 45.741 45.100 -0.019 0.000 0.676 99 G HN 0.592 nan 8.290 nan 0.000 0.528 100 K N -0.544 119.871 120.400 0.025 0.000 2.438 100 K HA 0.457 4.790 4.320 0.021 0.000 0.205 100 K C 1.681 178.314 176.600 0.056 0.000 1.033 100 K CA 0.219 56.532 56.287 0.043 0.000 1.089 100 K CB 0.800 33.340 32.500 0.068 0.000 0.857 100 K HN 1.176 nan 8.250 nan 0.000 0.522 101 G N 1.534 110.365 108.800 0.050 0.000 2.179 101 G HA2 -0.288 3.685 3.960 0.021 0.000 0.260 101 G HA3 -0.288 3.685 3.960 0.021 0.000 0.260 101 G C 0.823 175.765 174.900 0.071 0.000 0.977 101 G CA 0.234 45.372 45.100 0.063 0.000 0.641 101 G HN 0.293 nan 8.290 nan 0.000 0.533 102 I N 0.931 121.544 120.570 0.071 0.000 2.252 102 I HA -0.009 4.174 4.170 0.021 0.000 0.245 102 I C 2.996 179.168 176.117 0.092 0.000 1.102 102 I CA 1.597 62.943 61.300 0.077 0.000 1.385 102 I CB -0.532 37.517 38.000 0.082 0.000 1.064 102 I HN 0.259 nan 8.210 nan 0.000 0.414 103 G N 0.698 109.543 108.800 0.075 0.000 2.440 103 G HA2 -0.289 3.684 3.960 0.021 0.000 0.218 103 G HA3 -0.289 3.684 3.960 0.021 0.000 0.218 103 G C 1.781 176.819 174.900 0.231 0.000 1.154 103 G CA 0.693 45.897 45.100 0.173 0.000 0.767 103 G HN 0.275 nan 8.290 nan 0.000 0.552 104 R N 0.649 121.219 120.500 0.116 0.000 2.091 104 R HA -0.085 4.267 4.340 0.021 0.000 0.238 104 R C 2.506 178.812 176.300 0.010 0.000 1.136 104 R CA 1.720 57.864 56.100 0.073 0.000 0.959 104 R CB -0.245 30.152 30.300 0.161 0.000 0.856 104 R HN 0.311 nan 8.270 nan 0.000 0.437 105 K N 0.238 120.664 120.400 0.043 0.000 2.057 105 K HA -0.126 4.206 4.320 0.021 0.000 0.207 105 K C 2.181 178.752 176.600 -0.047 0.000 1.049 105 K CA 1.394 57.688 56.287 0.012 0.000 0.931 105 K CB -0.146 32.375 32.500 0.036 0.000 0.714 105 K HN 0.221 nan 8.250 nan 0.000 0.440 106 L N 0.596 121.809 121.223 -0.016 0.000 2.056 106 L HA -0.179 4.174 4.340 0.021 0.000 0.207 106 L C 2.388 179.092 176.870 -0.276 0.000 1.078 106 L CA 0.471 55.264 54.840 -0.078 0.000 0.749 106 L CB -0.308 41.808 42.059 0.095 0.000 0.901 106 L HN 0.156 nan 8.230 nan 0.000 0.433 107 L N 0.014 121.023 121.223 -0.357 0.000 2.056 107 L HA -0.171 4.182 4.340 0.021 0.000 0.207 107 L C 2.281 178.917 176.870 -0.390 0.000 1.078 107 L CA 1.691 56.213 54.840 -0.530 0.000 0.749 107 L CB -0.332 41.335 42.059 -0.653 0.000 0.901 107 L HN 0.092 nan 8.230 nan 0.000 0.433 108 I N -1.132 119.257 120.570 -0.302 0.000 2.226 108 I HA -0.314 3.869 4.170 0.021 0.000 0.245 108 I C 2.170 178.204 176.117 -0.138 0.000 1.100 108 I CA 1.649 62.866 61.300 -0.138 0.000 1.374 108 I CB -0.633 37.362 38.000 -0.009 0.000 1.057 108 I HN 0.266 nan 8.210 nan 0.000 0.413 109 T N -0.136 114.290 114.554 -0.213 0.000 2.746 109 T HA -0.256 4.106 4.350 0.021 0.000 0.267 109 T C 2.078 176.560 174.700 -0.364 0.000 1.039 109 T CA 1.610 63.508 62.100 -0.337 0.000 1.142 109 T CB -0.556 68.003 68.868 -0.515 0.000 0.866 109 T HN 0.547 nan 8.240 nan 0.000 0.444 110 C N 1.260 120.375 119.300 -0.308 0.000 2.432 110 C HA 0.027 4.499 4.460 0.021 0.000 0.277 110 C C 2.607 177.606 174.990 0.015 0.000 1.249 110 C CA 0.419 59.358 59.018 -0.130 0.000 1.725 110 C CB -1.545 26.091 27.740 -0.172 0.000 2.028 110 C HN 0.549 nan 8.230 nan 0.000 0.477 111 L N 0.677 121.880 121.223 -0.033 0.000 2.083 111 L HA -0.110 4.243 4.340 0.021 0.000 0.209 111 L C 2.375 179.260 176.870 0.024 0.000 1.083 111 L CA 2.363 57.214 54.840 0.018 0.000 0.752 111 L CB -0.922 41.154 42.059 0.028 0.000 0.899 111 L HN 0.462 nan 8.230 nan 0.000 0.433 112 D N -0.164 120.243 120.400 0.010 0.000 2.117 112 D HA -0.248 4.404 4.640 0.021 0.000 0.198 112 D C 2.023 178.360 176.300 0.061 0.000 0.982 112 D CA 0.969 54.978 54.000 0.015 0.000 0.828 112 D CB -0.009 40.790 40.800 -0.001 0.000 0.967 112 D HN 0.183 nan 8.370 nan 0.000 0.464 113 F N 0.879 120.812 119.950 -0.028 0.000 2.051 113 F HA -0.044 4.495 4.527 0.020 0.000 0.296 113 F C 1.869 177.780 175.800 0.185 0.000 1.122 113 F CA 1.381 59.446 58.000 0.109 0.000 1.201 113 F CB -0.436 38.685 39.000 0.202 0.000 0.978 113 F HN -0.015 nan 8.300 nan 0.000 0.472 114 L N -0.027 121.251 121.223 0.092 0.000 2.201 114 L HA -0.095 4.258 4.340 0.021 0.000 0.212 114 L C 2.691 179.543 176.870 -0.030 0.000 1.105 114 L CA 1.018 55.875 54.840 0.029 0.000 0.775 114 L CB -1.518 40.614 42.059 0.122 0.000 0.913 114 L HN 0.379 nan 8.230 nan 0.000 0.440 115 G N -0.030 108.735 108.800 -0.058 0.000 2.479 115 G HA2 -0.281 3.691 3.960 0.021 0.000 0.220 115 G HA3 -0.281 3.691 3.960 0.021 0.000 0.220 115 G C 1.679 176.476 174.900 -0.173 0.000 1.115 115 G CA 0.544 45.591 45.100 -0.088 0.000 0.757 115 G HN 0.325 nan 8.290 nan 0.000 0.560 116 K N -0.902 119.296 120.400 -0.337 0.000 2.296 116 K HA 0.044 4.377 4.320 0.021 0.000 0.200 116 K C 1.428 177.651 176.600 -0.629 0.000 1.048 116 K CA 0.601 56.558 56.287 -0.550 0.000 0.966 116 K CB -0.005 31.986 32.500 -0.849 0.000 0.754 116 K HN 0.467 nan 8.250 nan 0.000 0.466 117 Y N -0.637 119.566 120.300 -0.162 0.000 2.607 117 Y HA 0.235 4.798 4.550 0.021 0.000 0.276 117 Y C -0.012 175.841 175.900 -0.079 0.000 1.117 117 Y CA -0.549 57.475 58.100 -0.126 0.000 1.273 117 Y CB 0.369 38.728 38.460 -0.169 0.000 1.282 117 Y HN -0.044 nan 8.280 nan 0.000 0.514 118 N N 0.337 119.083 118.700 0.076 0.000 2.272 118 N HA 0.224 4.977 4.740 0.021 0.000 0.305 118 N C -0.890 174.617 175.510 -0.005 0.000 1.103 118 N CA -0.428 52.646 53.050 0.040 0.000 0.791 118 N CB 1.380 39.900 38.487 0.054 0.000 1.356 118 N HN 0.057 nan 8.380 nan 0.000 0.486 119 D N -1.290 119.101 120.400 -0.014 0.000 2.349 119 D HA 0.075 4.728 4.640 0.021 0.000 0.214 119 D C -0.560 175.712 176.300 -0.047 0.000 1.063 119 D CA 0.137 54.116 54.000 -0.034 0.000 0.847 119 D CB 0.316 41.097 40.800 -0.031 0.000 0.933 119 D HN 0.313 nan 8.370 nan 0.000 0.513 120 T N 0.138 114.671 114.554 -0.035 0.000 2.993 120 T HA 0.511 4.874 4.350 0.021 0.000 0.312 120 T C -0.726 173.961 174.700 -0.022 0.000 1.115 120 T CA -0.601 61.470 62.100 -0.047 0.000 1.027 120 T CB 1.819 70.667 68.868 -0.033 0.000 1.116 120 T HN 0.000 nan 8.240 nan 0.000 0.464 121 I N 2.197 122.740 120.570 -0.044 0.000 2.466 121 I HA 0.475 4.658 4.170 0.021 0.000 0.289 121 I C -0.104 176.072 176.117 0.098 0.000 1.026 121 I CA -0.719 60.603 61.300 0.037 0.000 1.078 121 I CB 2.131 40.174 38.000 0.071 0.000 1.249 121 I HN 0.575 nan 8.210 nan 0.000 0.429 122 E N 7.091 127.337 120.200 0.076 0.000 2.244 122 E HA 0.787 5.150 4.350 0.021 0.000 0.266 122 E C -1.725 174.823 176.600 -0.086 0.000 0.914 122 E CA -0.717 55.694 56.400 0.017 0.000 0.794 122 E CB 2.362 32.100 29.700 0.063 0.000 1.210 122 E HN 0.500 nan 8.360 nan 0.000 0.414 123 L N -0.280 120.809 121.223 -0.225 0.000 2.671 123 L HA 0.684 5.037 4.340 0.021 0.000 0.259 123 L C -1.981 174.690 176.870 -0.332 0.000 1.021 123 L CA -0.782 53.903 54.840 -0.258 0.000 0.871 123 L CB 0.996 42.782 42.059 -0.455 0.000 1.472 123 L HN 0.514 nan 8.230 nan 0.000 0.410 124 W N 1.247 122.495 121.300 -0.086 0.000 2.656 124 W HA 0.851 5.520 4.660 0.015 0.000 0.327 124 W C -0.769 175.821 176.519 0.118 0.000 1.041 124 W CA -0.780 56.571 57.345 0.011 0.000 1.229 124 W CB 2.259 31.690 29.460 -0.048 0.000 1.397 124 W HN 0.541 nan 8.180 nan 0.000 0.479 125 V N 2.852 123.017 119.914 0.419 0.000 2.925 125 V HA 0.850 4.982 4.120 0.021 0.000 0.311 125 V C 0.140 176.332 176.094 0.163 0.000 1.104 125 V CA -0.841 61.651 62.300 0.322 0.000 0.954 125 V CB 1.705 33.650 31.823 0.203 0.000 1.022 125 V HN 0.640 nan 8.190 nan 0.000 0.427 126 G N 3.318 111.901 108.800 -0.361 0.000 2.353 126 G HA2 0.189 4.162 3.960 0.021 0.000 0.239 126 G HA3 0.189 4.162 3.960 0.021 0.000 0.239 126 G C 0.711 175.251 174.900 -0.600 0.000 1.295 126 G CA 0.523 44.819 45.100 -1.339 0.000 0.884 126 G HN 1.153 nan 8.290 nan 0.000 0.537 127 E N 1.517 121.524 120.200 -0.321 0.000 2.209 127 E HA -0.179 4.183 4.350 0.021 0.000 0.196 127 E C 1.515 178.123 176.600 0.014 0.000 0.993 127 E CA 1.147 57.513 56.400 -0.058 0.000 0.819 127 E CB -0.033 29.675 29.700 0.013 0.000 0.745 127 E HN 0.600 nan 8.360 nan 0.000 0.477 128 K N 0.335 120.782 120.400 0.079 0.000 2.426 128 K HA 0.055 4.388 4.320 0.021 0.000 0.193 128 K C 0.744 177.381 176.600 0.061 0.000 1.028 128 K CA -0.026 56.355 56.287 0.156 0.000 1.047 128 K CB 0.068 32.706 32.500 0.230 0.000 0.821 128 K HN -0.026 nan 8.250 nan 0.000 0.513 129 N N 1.555 120.190 118.700 -0.108 0.000 3.103 129 N HA -0.056 4.697 4.740 0.021 0.000 0.305 129 N C 0.431 175.800 175.510 -0.235 0.000 1.232 129 N CA -0.054 52.843 53.050 -0.254 0.000 1.190 129 N CB -0.089 38.235 38.487 -0.272 0.000 1.461 129 N HN 0.246 nan 8.380 nan 0.000 0.538 130 Y N -1.063 119.217 120.300 -0.035 0.000 2.333 130 Y HA 0.144 4.706 4.550 0.019 0.000 0.290 130 Y C 2.014 177.884 175.900 -0.049 0.000 1.144 130 Y CA 0.872 58.954 58.100 -0.029 0.000 1.228 130 Y CB -0.809 37.640 38.460 -0.018 0.000 0.985 130 Y HN 0.117 nan 8.280 nan 0.000 0.542 131 G N 0.738 109.289 108.800 -0.415 0.000 2.404 131 G HA2 -0.178 3.794 3.960 0.021 0.000 0.215 131 G HA3 -0.178 3.794 3.960 0.021 0.000 0.215 131 G C 1.872 176.639 174.900 -0.223 0.000 1.174 131 G CA 1.253 46.215 45.100 -0.229 0.000 0.780 131 G HN 0.618 nan 8.290 nan 0.000 0.537 132 A N 0.589 123.225 122.820 -0.306 0.000 1.898 132 A HA 0.069 4.402 4.320 0.021 0.000 0.216 132 A C 2.469 179.838 177.584 -0.360 0.000 1.181 132 A CA 1.742 53.528 52.037 -0.419 0.000 0.620 132 A CB -0.363 18.427 19.000 -0.350 0.000 0.819 132 A HN 0.372 nan 8.150 nan 0.000 0.442 133 M N -0.624 118.927 119.600 -0.082 0.000 2.213 133 M HA -0.163 4.330 4.480 0.021 0.000 0.263 133 M C 2.105 178.455 176.300 0.083 0.000 1.062 133 M CA 1.802 57.158 55.300 0.092 0.000 1.105 133 M CB -0.521 32.139 32.600 0.101 0.000 1.385 133 M HN 0.607 nan 8.290 nan 0.000 0.417 134 N N 1.096 119.818 118.700 0.037 0.000 2.084 134 N HA -0.169 4.584 4.740 0.021 0.000 0.190 134 N C 1.495 177.047 175.510 0.071 0.000 1.030 134 N CA 1.145 54.233 53.050 0.064 0.000 0.849 134 N CB -0.180 38.345 38.487 0.064 0.000 1.012 134 N HN 0.173 nan 8.380 nan 0.000 0.423 135 L N -0.198 121.019 121.223 -0.010 0.000 2.017 135 L HA -0.111 4.242 4.340 0.021 0.000 0.208 135 L C 1.607 178.609 176.870 0.220 0.000 1.073 135 L CA 1.713 56.585 54.840 0.052 0.000 0.745 135 L CB -1.277 40.708 42.059 -0.124 0.000 0.894 135 L HN 0.208 nan 8.230 nan 0.000 0.432 136 Y N 0.660 121.052 120.300 0.153 0.000 2.181 136 Y HA -0.201 4.361 4.550 0.020 0.000 0.288 136 Y C 2.608 178.722 175.900 0.356 0.000 1.146 136 Y CA 1.587 59.780 58.100 0.156 0.000 1.164 136 Y CB -0.839 37.531 38.460 -0.151 0.000 0.982 136 Y HN 0.384 nan 8.280 nan 0.000 0.515 137 E N 0.077 120.505 120.200 0.379 0.000 2.153 137 E HA -0.191 4.172 4.350 0.021 0.000 0.194 137 E C 1.926 178.651 176.600 0.208 0.000 0.988 137 E CA 1.040 57.602 56.400 0.270 0.000 0.811 137 E CB -0.207 29.593 29.700 0.167 0.000 0.746 137 E HN 0.469 nan 8.360 nan 0.000 0.466 138 K N -0.041 120.476 120.400 0.195 0.000 2.280 138 K HA -0.083 4.249 4.320 0.021 0.000 0.202 138 K C 1.009 177.554 176.600 -0.092 0.000 1.047 138 K CA 0.816 57.126 56.287 0.038 0.000 0.942 138 K CB 0.030 32.539 32.500 0.015 0.000 0.739 138 K HN 0.075 nan 8.250 nan 0.000 0.457 139 F N -0.484 119.574 119.950 0.181 0.000 2.641 139 F HA 0.200 4.739 4.527 0.020 0.000 0.302 139 F C 1.250 177.115 175.800 0.108 0.000 1.098 139 F CA 0.141 58.246 58.000 0.175 0.000 1.318 139 F CB 1.190 40.357 39.000 0.278 0.000 1.035 139 F HN 0.132 nan 8.300 nan 0.000 0.551 140 G N -0.375 108.533 108.800 0.181 0.000 2.176 140 G HA2 -0.284 3.689 3.960 0.021 0.000 0.232 140 G HA3 -0.284 3.689 3.960 0.021 0.000 0.232 140 G C 0.226 175.113 174.900 -0.022 0.000 0.986 140 G CA -0.656 44.462 45.100 0.030 0.000 0.643 140 G HN 0.159 nan 8.290 nan 0.000 0.522 141 F N 1.517 121.522 119.950 0.093 0.000 2.429 141 F HA 0.576 5.115 4.527 0.020 0.000 0.348 141 F C 1.082 176.895 175.800 0.021 0.000 1.109 141 F CA 0.333 58.352 58.000 0.033 0.000 1.232 141 F CB 0.908 39.925 39.000 0.027 0.000 1.157 141 F HN -0.092 nan 8.300 nan 0.000 0.564 142 K N 2.593 123.080 120.400 0.145 0.000 2.371 142 K HA 0.368 4.701 4.320 0.021 0.000 0.251 142 K C -0.997 175.624 176.600 0.036 0.000 0.934 142 K CA -1.181 55.150 56.287 0.072 0.000 0.798 142 K CB 2.277 34.786 32.500 0.017 0.000 1.204 142 K HN 0.448 nan 8.250 nan 0.000 0.427 143 K N 1.343 121.755 120.400 0.020 0.000 2.368 143 K HA 0.082 4.415 4.320 0.021 0.000 0.282 143 K C 0.658 177.227 176.600 -0.052 0.000 1.035 143 K CA -0.166 56.107 56.287 -0.024 0.000 0.973 143 K CB 0.760 33.260 32.500 -0.000 0.000 0.957 143 K HN 0.451 nan 8.250 nan 0.000 0.474 144 V N -1.341 118.506 119.914 -0.112 0.000 3.382 144 V HA 0.424 4.556 4.120 0.021 0.000 0.296 144 V C 0.378 176.392 176.094 -0.134 0.000 1.529 144 V CA 0.150 62.383 62.300 -0.111 0.000 1.048 144 V CB 0.444 32.192 31.823 -0.124 0.000 0.878 144 V HN 0.855 nan 8.190 nan 0.000 0.442 145 G N 0.706 109.410 108.800 -0.161 0.000 2.342 145 G HA2 0.569 4.542 3.960 0.021 0.000 0.297 145 G HA3 0.569 4.542 3.960 0.021 0.000 0.297 145 G C -1.707 173.164 174.900 -0.047 0.000 1.313 145 G CA -0.264 44.765 45.100 -0.118 0.000 0.830 145 G HN 0.679 nan 8.290 nan 0.000 0.506 146 K N -1.922 118.544 120.400 0.110 0.000 2.555 146 K HA 0.810 5.143 4.320 0.021 0.000 0.279 146 K C -1.465 175.382 176.600 0.411 0.000 0.986 146 K CA -0.926 55.535 56.287 0.289 0.000 0.880 146 K CB 2.039 34.650 32.500 0.185 0.000 1.474 146 K HN 1.009 nan 8.250 nan 0.000 0.433 147 S N 0.466 116.445 115.700 0.464 0.000 2.511 147 S HA 0.516 4.998 4.470 0.021 0.000 0.233 147 S C 0.338 175.107 174.600 0.281 0.000 1.104 147 S CA 0.455 58.837 58.200 0.303 0.000 1.129 147 S CB 0.152 63.419 63.200 0.112 0.000 1.159 147 S HN 1.368 nan 8.310 nan 0.000 0.451 148 G N 4.790 113.707 108.800 0.195 0.000 2.596 148 G HA2 -0.321 3.652 3.960 0.021 0.000 0.304 148 G HA3 -0.321 3.652 3.960 0.021 0.000 0.304 148 G C 0.875 175.835 174.900 0.100 0.000 1.189 148 G CA 0.605 45.791 45.100 0.144 0.000 0.986 148 G HN 1.622 nan 8.290 nan 0.000 0.548 149 I N -1.883 118.683 120.570 -0.007 0.000 3.564 149 I HA 0.441 4.624 4.170 0.021 0.000 0.294 149 I C 0.423 176.362 176.117 -0.296 0.000 1.289 149 I CA -0.266 60.936 61.300 -0.163 0.000 1.325 149 I CB -0.258 37.584 38.000 -0.264 0.000 1.039 149 I HN 0.262 nan 8.210 nan 0.000 0.474 150 W N 0.835 122.238 121.300 0.171 0.000 2.551 150 W HA 0.636 5.308 4.660 0.020 0.000 0.330 150 W C -0.620 176.116 176.519 0.362 0.000 1.063 150 W CA -0.846 56.640 57.345 0.236 0.000 1.222 150 W CB 1.443 31.033 29.460 0.216 0.000 1.349 150 W HN -0.367 nan 8.180 nan 0.000 0.536 151 V N 3.313 123.541 119.914 0.522 0.000 2.513 151 V HA 0.467 4.600 4.120 0.021 0.000 0.299 151 V C -0.089 176.008 176.094 0.004 0.000 1.035 151 V CA -1.361 61.086 62.300 0.244 0.000 0.889 151 V CB 1.476 33.358 31.823 0.100 0.000 0.988 151 V HN 0.520 nan 8.190 nan 0.000 0.440 152 R N 4.604 124.811 120.500 -0.488 0.000 2.312 152 R HA 0.724 5.076 4.340 0.021 0.000 0.311 152 R C -0.883 175.106 176.300 -0.518 0.000 1.004 152 R CA -0.395 55.067 56.100 -1.064 0.000 0.902 152 R CB 0.940 30.195 30.300 -1.743 0.000 1.073 152 R HN 0.727 nan 8.270 nan 0.000 0.457 153 M N 4.578 123.926 119.600 -0.421 0.000 2.535 153 M HA 0.474 4.967 4.480 0.021 0.000 0.314 153 M C -1.145 175.123 176.300 -0.054 0.000 1.153 153 M CA -1.090 54.109 55.300 -0.169 0.000 0.924 153 M CB 2.290 34.816 32.600 -0.123 0.000 1.710 153 M HN 0.543 nan 8.290 nan 0.000 0.451 154 I N 1.641 122.247 120.570 0.061 0.000 2.802 154 I HA 0.466 4.648 4.170 0.021 0.000 0.298 154 I C -1.440 174.603 176.117 -0.123 0.000 1.176 154 I CA -0.287 61.026 61.300 0.023 0.000 1.025 154 I CB 2.193 40.154 38.000 -0.065 0.000 1.243 154 I HN 0.635 nan 8.210 nan 0.000 0.424 155 K N 6.324 126.504 120.400 -0.367 0.000 2.463 155 K HA 0.621 4.954 4.320 0.021 0.000 0.255 155 K C -1.236 175.184 176.600 -0.301 0.000 0.942 155 K CA -0.675 55.277 56.287 -0.559 0.000 0.814 155 K CB 1.262 32.987 32.500 -1.291 0.000 1.122 155 K HN 0.599 nan 8.250 nan 0.000 0.425 156 R N 2.545 122.921 120.500 -0.205 0.000 2.604 156 R HA 0.249 4.602 4.340 0.021 0.000 0.287 156 R C -0.025 176.206 176.300 -0.115 0.000 0.970 156 R CA -0.857 55.164 56.100 -0.130 0.000 0.946 156 R CB 1.806 32.052 30.300 -0.091 0.000 1.127 156 R HN 0.603 nan 8.270 nan 0.000 0.473 157 Q N 0.000 119.748 119.800 -0.087 0.000 2.315 157 Q HA 0.000 4.353 4.340 0.021 0.000 0.214 157 Q CA 0.000 55.760 55.803 -0.071 0.000 1.022 157 Q CB 0.000 28.703 28.738 -0.058 0.000 1.108 157 Q HN 0.000 nan 8.270 nan 0.000 0.481