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 1ufj_1_A DATA FIRST_RESID 0 DATA SEQUENCE MVLSEGEWQL VLHVWAKVEA DVAGHGQDIL IRLFKSHPET LEKFDRFKHL DATA SEQUENCE KTEAEMKASE DLKKHGVTVL TGLGAILKKK GHHEAELKPL AQSHATKHKI DATA SEQUENCE PIKYLEFISE AIIHVLHSRH PGDFGADAQG AMNKALELFR KDIAAKYKEL DATA SEQUENCE GYQG VARS RESID RESNAME ATOMNAME SS_SHIFT SHIFT RC_SHIFT HM_SHIFT EF_SHIFT SIGMA FORMAT %4d %4s %4s %9.3f %9.3f %9.3f %9.3f %9.3f %9.3f 0 M HA 0.000 nan 4.480 nan 0.000 0.227 0 M C 0.000 176.308 176.300 0.013 0.000 1.140 0 M CA 0.000 55.303 55.300 0.005 0.000 0.988 0 M CB 0.000 32.612 32.600 0.020 0.000 1.302 1 V N 4.245 124.154 119.914 -0.008 0.000 2.752 1 V HA 0.730 -0.720 4.120 -9.283 0.000 0.302 1 V C -2.146 173.910 176.094 -0.063 0.000 1.133 1 V CA -0.506 61.799 62.300 0.009 0.000 0.919 1 V CB 2.358 34.193 31.823 0.020 0.000 1.026 1 V HN 0.761 nan 8.190 nan 0.000 0.429 2 L N 5.265 126.423 121.223 -0.109 0.000 2.334 2 L HA 0.748 -0.482 4.340 -9.283 0.000 0.273 2 L C 0.628 177.422 176.870 -0.127 0.000 1.013 2 L CA 0.189 54.837 54.840 -0.321 0.000 0.816 2 L CB 2.221 43.674 42.059 -1.011 0.000 1.278 2 L HN 0.873 nan 8.230 nan 0.000 0.431 3 S N -0.058 115.579 115.700 -0.106 0.000 2.624 3 S HA 0.189 -0.910 4.470 -9.283 0.000 0.263 3 S C 0.933 175.595 174.600 0.103 0.000 1.287 3 S CA -0.229 57.981 58.200 0.016 0.000 0.990 3 S CB 0.995 64.192 63.200 -0.006 0.000 0.950 3 S HN 0.639 nan 8.310 nan 0.000 0.561 4 E N 1.541 121.840 120.200 0.166 0.000 2.110 4 E HA -0.015 -1.235 4.350 -9.283 0.000 0.193 4 E C 2.007 178.707 176.600 0.166 0.000 0.988 4 E CA 1.864 58.400 56.400 0.226 0.000 0.804 4 E CB -1.162 28.621 29.700 0.138 0.000 0.745 4 E HN 0.847 nan 8.360 nan 0.000 0.458 5 G N 0.344 109.193 108.800 0.083 0.000 2.418 5 G HA2 -0.290 -1.899 3.960 -9.283 0.000 0.217 5 G HA3 -0.290 -1.899 3.960 -9.283 0.000 0.217 5 G C 1.453 176.376 174.900 0.038 0.000 1.158 5 G CA 0.859 45.989 45.100 0.049 0.000 0.771 5 G HN 0.372 nan 8.290 nan 0.000 0.545 6 E N -0.526 119.664 120.200 -0.016 0.000 2.106 6 E HA -0.116 -1.335 4.350 -9.283 0.000 0.192 6 E C 2.187 178.747 176.600 -0.067 0.000 0.984 6 E CA 0.598 56.939 56.400 -0.097 0.000 0.806 6 E CB -0.190 29.374 29.700 -0.227 0.000 0.750 6 E HN 0.714 nan 8.360 nan 0.000 0.458 7 W N 1.218 122.537 121.300 0.032 0.000 2.363 7 W HA -0.160 -1.071 4.660 -9.286 0.000 0.296 7 W C 2.506 179.055 176.519 0.050 0.000 1.212 7 W CA 0.227 57.593 57.345 0.036 0.000 1.260 7 W CB 0.158 29.634 29.460 0.026 0.000 1.131 7 W HN 0.049 nan 8.180 nan 0.000 0.530 8 Q N 0.186 120.149 119.800 0.271 0.000 2.167 8 Q HA -0.114 -1.343 4.340 -9.283 0.000 0.202 8 Q C 2.192 178.304 176.000 0.187 0.000 0.970 8 Q CA 1.185 57.103 55.803 0.193 0.000 0.855 8 Q CB -0.817 27.992 28.738 0.119 0.000 0.911 8 Q HN 0.454 nan 8.270 nan 0.000 0.438 9 L N -0.473 120.839 121.223 0.148 0.000 2.056 9 L HA -0.142 -1.372 4.340 -9.283 0.000 0.207 9 L C 2.368 179.387 176.870 0.247 0.000 1.078 9 L CA 0.696 55.632 54.840 0.160 0.000 0.749 9 L CB -0.501 41.607 42.059 0.082 0.000 0.901 9 L HN 0.020 nan 8.230 nan 0.000 0.433 10 V N 0.242 120.294 119.914 0.230 0.000 2.295 10 V HA -0.279 -1.729 4.120 -9.283 0.000 0.246 10 V C 2.342 178.620 176.094 0.306 0.000 1.049 10 V CA 1.646 64.112 62.300 0.277 0.000 1.024 10 V CB -0.332 31.642 31.823 0.251 0.000 0.648 10 V HN 0.354 nan 8.190 nan 0.000 0.447 11 L N -0.829 120.565 121.223 0.284 0.000 2.217 11 L HA -0.139 -1.369 4.340 -9.283 0.000 0.211 11 L C 2.511 179.523 176.870 0.236 0.000 1.107 11 L CA 1.453 56.441 54.840 0.246 0.000 0.783 11 L CB -0.730 41.441 42.059 0.185 0.000 0.919 11 L HN 0.443 nan 8.230 nan 0.000 0.442 12 H N -0.416 118.737 119.070 0.139 0.000 2.326 12 H HA -0.149 -1.163 4.556 -9.282 0.000 0.301 12 H C 2.139 177.496 175.328 0.049 0.000 1.081 12 H CA 1.850 57.949 56.048 0.085 0.000 1.334 12 H CB 0.029 29.838 29.762 0.078 0.000 1.385 12 H HN 0.024 nan 8.280 nan 0.000 0.504 13 V N 0.170 120.150 119.914 0.111 0.000 2.548 13 V HA -0.155 -1.605 4.120 -9.283 0.000 0.249 13 V C 2.026 178.024 176.094 -0.160 0.000 1.055 13 V CA 1.485 63.743 62.300 -0.069 0.000 1.065 13 V CB -0.530 31.346 31.823 0.089 0.000 0.681 13 V HN 0.667 nan 8.190 nan 0.000 0.462 14 W N 0.268 121.482 121.300 -0.144 0.000 2.425 14 W HA -0.122 -1.037 4.660 -9.292 0.000 0.277 14 W C 2.294 178.693 176.519 -0.200 0.000 1.231 14 W CA 1.354 58.600 57.345 -0.166 0.000 1.248 14 W CB -0.182 29.231 29.460 -0.078 0.000 1.117 14 W HN 0.423 nan 8.180 nan 0.000 0.568 15 A N 0.687 123.462 122.820 -0.076 0.000 1.972 15 A HA -0.225 -1.475 4.320 -9.283 0.000 0.219 15 A C 1.947 179.367 177.584 -0.273 0.000 1.169 15 A CA 1.780 53.732 52.037 -0.141 0.000 0.635 15 A CB -0.570 18.351 19.000 -0.132 0.000 0.810 15 A HN 0.298 nan 8.150 nan 0.000 0.446 16 K N -0.540 119.621 120.400 -0.399 0.000 2.103 16 K HA 0.012 -1.237 4.320 -9.283 0.000 0.204 16 K C 1.790 178.097 176.600 -0.490 0.000 1.052 16 K CA 1.118 57.138 56.287 -0.444 0.000 0.945 16 K CB -0.256 31.802 32.500 -0.737 0.000 0.722 16 K HN 0.293 nan 8.250 nan 0.000 0.443 17 V N 2.150 121.587 119.914 -0.795 0.000 2.343 17 V HA -0.224 -1.674 4.120 -9.283 0.000 0.247 17 V C 1.816 177.457 176.094 -0.754 0.000 1.051 17 V CA 1.757 63.300 62.300 -1.262 0.000 1.036 17 V CB -0.423 30.390 31.823 -1.683 0.000 0.654 17 V HN 0.328 nan 8.190 nan 0.000 0.451 18 E N 0.098 119.973 120.200 -0.542 0.000 2.401 18 E HA -0.114 -1.334 4.350 -9.283 0.000 0.199 18 E C 2.088 178.592 176.600 -0.160 0.000 1.023 18 E CA 0.909 57.142 56.400 -0.278 0.000 0.859 18 E CB -0.190 29.416 29.700 -0.157 0.000 0.780 18 E HN 0.628 nan 8.360 nan 0.000 0.523 19 A N 1.019 123.749 122.820 -0.150 0.000 2.169 19 A HA -0.072 -1.322 4.320 -9.283 0.000 0.212 19 A C 0.837 178.410 177.584 -0.020 0.000 1.153 19 A CA 0.704 52.701 52.037 -0.066 0.000 0.756 19 A CB 0.422 19.392 19.000 -0.049 0.000 0.813 19 A HN 0.085 nan 8.150 nan 0.000 0.471 20 D N -1.381 119.021 120.400 0.004 0.000 3.285 20 D HA 0.206 -0.723 4.640 -9.283 0.000 0.273 20 D C 0.714 177.082 176.300 0.113 0.000 1.295 20 D CA -0.150 53.891 54.000 0.067 0.000 0.762 20 D CB -0.070 40.785 40.800 0.092 0.000 1.379 20 D HN -0.127 nan 8.370 nan 0.000 0.612 21 V N 1.130 121.035 119.914 -0.015 0.000 2.255 21 V HA -0.236 -1.686 4.120 -9.283 0.000 0.247 21 V C 2.679 178.772 176.094 -0.002 0.000 1.051 21 V CA 2.387 64.656 62.300 -0.052 0.000 1.018 21 V CB -0.798 30.988 31.823 -0.061 0.000 0.641 21 V HN 0.531 nan 8.190 nan 0.000 0.445 22 A N 0.464 123.279 122.820 -0.007 0.000 1.908 22 A HA -0.121 -1.371 4.320 -9.283 0.000 0.218 22 A C 2.418 179.987 177.584 -0.026 0.000 1.181 22 A CA 2.105 54.132 52.037 -0.018 0.000 0.627 22 A CB -1.267 17.720 19.000 -0.023 0.000 0.818 22 A HN 0.554 nan 8.150 nan 0.000 0.445 23 G N -1.521 107.261 108.800 -0.029 0.000 2.402 23 G HA2 -0.227 -1.837 3.960 -9.283 0.000 0.216 23 G HA3 -0.227 -1.837 3.960 -9.283 0.000 0.216 23 G C 1.516 176.340 174.900 -0.126 0.000 1.162 23 G CA 1.009 46.054 45.100 -0.091 0.000 0.777 23 G HN 0.709 nan 8.290 nan 0.000 0.539 24 H N 0.583 119.583 119.070 -0.116 0.000 2.353 24 H HA -0.072 -1.088 4.556 -9.286 0.000 0.300 24 H C 2.930 178.193 175.328 -0.109 0.000 1.090 24 H CA 1.194 57.162 56.048 -0.133 0.000 1.327 24 H CB -0.402 29.240 29.762 -0.199 0.000 1.383 24 H HN 0.397 nan 8.280 nan 0.000 0.508 25 G N 0.637 109.453 108.800 0.026 0.000 2.418 25 G HA2 -0.261 -1.871 3.960 -9.283 0.000 0.217 25 G HA3 -0.261 -1.871 3.960 -9.283 0.000 0.217 25 G C 1.637 176.513 174.900 -0.040 0.000 1.158 25 G CA 0.546 45.639 45.100 -0.012 0.000 0.771 25 G HN 0.412 nan 8.290 nan 0.000 0.545 26 Q N 0.038 119.807 119.800 -0.052 0.000 2.050 26 Q HA -0.098 -1.328 4.340 -9.283 0.000 0.202 26 Q C 2.314 178.275 176.000 -0.065 0.000 0.980 26 Q CA 1.407 57.171 55.803 -0.064 0.000 0.840 26 Q CB -0.132 28.566 28.738 -0.067 0.000 0.898 26 Q HN 0.309 nan 8.270 nan 0.000 0.424 27 D N 0.591 120.948 120.400 -0.071 0.000 2.123 27 D HA -0.146 -1.075 4.640 -9.283 0.000 0.196 27 D C 1.811 178.084 176.300 -0.045 0.000 0.992 27 D CA 1.030 54.992 54.000 -0.063 0.000 0.833 27 D CB -0.152 40.593 40.800 -0.093 0.000 0.954 27 D HN 0.235 nan 8.370 nan 0.000 0.455 28 I N 0.281 120.828 120.570 -0.038 0.000 2.202 28 I HA -0.218 -1.618 4.170 -9.283 0.000 0.242 28 I C 2.358 178.402 176.117 -0.121 0.000 1.091 28 I CA 0.704 61.986 61.300 -0.031 0.000 1.368 28 I CB -0.126 37.878 38.000 0.008 0.000 1.058 28 I HN -0.014 nan 8.210 nan 0.000 0.410 29 L N 0.220 121.334 121.223 -0.181 0.000 2.093 29 L HA -0.187 -1.416 4.340 -9.283 0.000 0.208 29 L C 2.501 179.074 176.870 -0.495 0.000 1.085 29 L CA 1.303 55.871 54.840 -0.453 0.000 0.755 29 L CB -0.407 41.451 42.059 -0.335 0.000 0.904 29 L HN 0.231 nan 8.230 nan 0.000 0.435 30 I N -0.267 120.208 120.570 -0.158 0.000 2.226 30 I HA -0.290 -1.690 4.170 -9.283 0.000 0.245 30 I C 2.821 178.904 176.117 -0.055 0.000 1.100 30 I CA 0.985 62.275 61.300 -0.018 0.000 1.374 30 I CB -0.203 37.798 38.000 0.002 0.000 1.057 30 I HN 0.221 nan 8.210 nan 0.000 0.413 31 R N 1.354 121.796 120.500 -0.097 0.000 2.073 31 R HA -0.211 -1.440 4.340 -9.283 0.000 0.234 31 R C 2.186 178.417 176.300 -0.115 0.000 1.134 31 R CA 1.656 57.691 56.100 -0.109 0.000 0.952 31 R CB -0.780 29.463 30.300 -0.094 0.000 0.850 31 R HN 0.256 nan 8.270 nan 0.000 0.433 32 L N -0.231 120.897 121.223 -0.160 0.000 2.012 32 L HA -0.074 -1.303 4.340 -9.283 0.000 0.210 32 L C 1.798 178.642 176.870 -0.042 0.000 1.073 32 L CA 1.846 56.609 54.840 -0.129 0.000 0.748 32 L CB -0.712 41.181 42.059 -0.277 0.000 0.891 32 L HN 0.175 nan 8.230 nan 0.000 0.431 33 F N -0.111 119.859 119.950 0.032 0.000 2.234 33 F HA -0.071 -1.225 4.527 -9.469 0.000 0.299 33 F C 2.338 178.115 175.800 -0.037 0.000 1.087 33 F CA 0.796 58.806 58.000 0.017 0.000 1.340 33 F CB -0.950 38.076 39.000 0.043 0.000 1.031 33 F HN 0.076 nan 8.300 nan 0.000 0.500 34 K N -0.162 120.296 120.400 0.096 0.000 2.116 34 K HA 0.044 -1.206 4.320 -9.283 0.000 0.203 34 K C 2.196 178.725 176.600 -0.118 0.000 1.052 34 K CA 0.860 57.144 56.287 -0.006 0.000 0.952 34 K CB -0.652 31.830 32.500 -0.030 0.000 0.729 34 K HN 0.135 nan 8.250 nan 0.000 0.446 35 S N 0.066 115.646 115.700 -0.200 0.000 2.395 35 S HA -0.040 -1.140 4.470 -9.283 0.000 0.225 35 S C 0.441 174.543 174.600 -0.830 0.000 1.027 35 S CA 0.725 58.641 58.200 -0.474 0.000 0.965 35 S CB -0.017 62.906 63.200 -0.463 0.000 0.812 35 S HN 0.317 nan 8.310 nan 0.000 0.482 36 H N -0.443 118.505 119.070 -0.202 0.000 2.488 36 H HA 0.253 -0.765 4.556 -9.289 0.000 0.237 36 H C -2.397 172.881 175.328 -0.082 0.000 1.395 36 H CA -1.625 54.260 56.048 -0.272 0.000 1.491 36 H CB 0.931 30.314 29.762 -0.631 0.000 1.567 36 H HN 0.107 nan 8.280 nan 0.000 0.508 37 P HA -0.253 nan 4.420 nan 0.000 0.217 37 P C 1.814 179.149 177.300 0.058 0.000 1.148 37 P CA 1.441 64.572 63.100 0.052 0.000 0.834 37 P CB 0.417 32.124 31.700 0.012 0.000 0.783 38 E N -0.307 119.932 120.200 0.065 0.000 2.204 38 E HA -0.193 -1.412 4.350 -9.283 0.000 0.195 38 E C 1.503 178.158 176.600 0.091 0.000 0.990 38 E CA 2.140 58.596 56.400 0.093 0.000 0.821 38 E CB -1.709 28.090 29.700 0.164 0.000 0.750 38 E HN 0.330 nan 8.360 nan 0.000 0.477 39 T N -0.279 114.281 114.554 0.010 0.000 2.915 39 T HA -0.112 -1.331 4.350 -9.283 0.000 0.269 39 T C 1.947 176.814 174.700 0.279 0.000 1.071 39 T CA 0.955 63.069 62.100 0.024 0.000 1.132 39 T CB -0.348 68.546 68.868 0.043 0.000 0.878 39 T HN 0.117 nan 8.240 nan 0.000 0.479 40 L N 1.693 122.989 121.223 0.123 0.000 2.201 40 L HA 0.075 -1.154 4.340 -9.283 0.000 0.212 40 L C 2.301 179.092 176.870 -0.130 0.000 1.105 40 L CA 1.511 56.210 54.840 -0.234 0.000 0.775 40 L CB -0.745 41.046 42.059 -0.446 0.000 0.913 40 L HN 0.324 nan 8.230 nan 0.000 0.440 41 E N -0.809 119.357 120.200 -0.056 0.000 2.333 41 E HA -0.186 -1.405 4.350 -9.283 0.000 0.198 41 E C 1.459 177.984 176.600 -0.125 0.000 1.007 41 E CA 0.462 56.810 56.400 -0.087 0.000 0.845 41 E CB -0.046 29.644 29.700 -0.017 0.000 0.766 41 E HN 0.356 nan 8.360 nan 0.000 0.507 42 K N 0.162 120.479 120.400 -0.138 0.000 2.486 42 K HA 0.031 -1.218 4.320 -9.283 0.000 0.194 42 K C -0.161 176.018 176.600 -0.701 0.000 1.033 42 K CA 0.399 56.465 56.287 -0.369 0.000 1.004 42 K CB 0.181 32.438 32.500 -0.404 0.000 0.798 42 K HN 0.081 nan 8.250 nan 0.000 0.495 43 F N 1.117 120.820 119.950 -0.412 0.000 2.359 43 F HA 0.189 4.732 4.527 0.026 0.000 0.370 43 F C 0.806 176.252 175.800 -0.590 0.000 1.077 43 F CA -0.899 56.711 58.000 -0.650 0.000 1.136 43 F CB 1.173 39.354 39.000 -1.365 0.000 1.387 43 F HN -0.188 nan 8.300 nan 0.000 0.468 44 D N 1.005 121.268 120.400 -0.227 0.000 2.265 44 D HA -0.114 -1.044 4.640 -9.283 0.000 0.208 44 D C 2.024 178.274 176.300 -0.084 0.000 0.977 44 D CA 1.115 55.024 54.000 -0.153 0.000 0.871 44 D CB 0.087 40.837 40.800 -0.082 0.000 0.925 44 D HN 0.493 nan 8.370 nan 0.000 0.485 45 R N -0.405 120.056 120.500 -0.066 0.000 2.153 45 R HA -0.022 -1.251 4.340 -9.283 0.000 0.218 45 R C 0.765 177.198 176.300 0.222 0.000 1.072 45 R CA 0.714 56.881 56.100 0.111 0.000 0.990 45 R CB 0.068 30.516 30.300 0.247 0.000 0.889 45 R HN 0.323 nan 8.270 nan 0.000 0.452 46 F N -1.448 118.511 119.950 0.015 0.000 2.875 46 F HA 0.300 -0.724 4.527 -9.252 0.000 0.334 46 F C 0.717 176.446 175.800 -0.118 0.000 1.228 46 F CA -1.056 56.925 58.000 -0.032 0.000 1.094 46 F CB -0.218 38.742 39.000 -0.067 0.000 1.239 46 F HN -0.258 nan 8.300 nan 0.000 0.509 47 K N -0.489 119.712 120.400 -0.330 0.000 2.515 47 K HA -0.042 -1.292 4.320 -9.283 0.000 0.196 47 K C 0.384 176.789 176.600 -0.326 0.000 1.038 47 K CA 1.216 57.271 56.287 -0.386 0.000 0.967 47 K CB -0.563 31.685 32.500 -0.419 0.000 0.780 47 K HN 0.443 nan 8.250 nan 0.000 0.483 48 H N 0.783 119.829 119.070 -0.039 0.000 2.526 48 H HA 0.216 -0.790 4.556 -9.269 0.000 0.274 48 H C 0.087 175.416 175.328 0.002 0.000 0.999 48 H CA -0.094 55.945 56.048 -0.014 0.000 1.157 48 H CB 0.048 29.811 29.762 0.000 0.000 1.407 48 H HN 0.123 nan 8.280 nan 0.000 0.568 49 L N 0.965 122.235 121.223 0.080 0.000 2.349 49 L HA 0.095 -1.134 4.340 -9.283 0.000 0.275 49 L C 1.067 177.953 176.870 0.027 0.000 1.115 49 L CA 0.227 55.107 54.840 0.066 0.000 0.820 49 L CB 1.277 43.385 42.059 0.082 0.000 1.135 49 L HN 0.057 nan 8.230 nan 0.000 0.445 50 K N 0.438 120.859 120.400 0.034 0.000 2.431 50 K HA 0.122 -1.128 4.320 -9.283 0.000 0.213 50 K C 0.577 177.192 176.600 0.025 0.000 1.258 50 K CA 0.154 56.455 56.287 0.024 0.000 0.845 50 K CB 0.369 32.884 32.500 0.026 0.000 1.498 50 K HN 0.757 nan 8.250 nan 0.000 0.451 51 T N -0.417 114.150 114.554 0.023 0.000 2.828 51 T HA 0.088 -1.132 4.350 -9.283 0.000 0.290 51 T C 1.051 175.764 174.700 0.023 0.000 1.019 51 T CA -0.383 61.728 62.100 0.018 0.000 1.031 51 T CB 1.670 70.545 68.868 0.012 0.000 1.001 51 T HN 0.255 nan 8.240 nan 0.000 0.531 52 E N 0.565 120.775 120.200 0.017 0.000 2.204 52 E HA -0.081 -1.301 4.350 -9.283 0.000 0.194 52 E C 2.228 178.833 176.600 0.008 0.000 0.989 52 E CA 0.907 57.317 56.400 0.017 0.000 0.824 52 E CB -0.522 29.181 29.700 0.007 0.000 0.756 52 E HN 0.812 nan 8.360 nan 0.000 0.477 53 A N 1.137 123.959 122.820 0.003 0.000 1.902 53 A HA -0.217 -1.466 4.320 -9.283 0.000 0.217 53 A C 1.917 179.500 177.584 -0.001 0.000 1.181 53 A CA 1.596 53.632 52.037 -0.002 0.000 0.623 53 A CB -0.447 18.551 19.000 -0.002 0.000 0.818 53 A HN 0.311 nan 8.150 nan 0.000 0.443 54 E N -0.609 119.595 120.200 0.007 0.000 2.077 54 E HA -0.175 -1.395 4.350 -9.283 0.000 0.193 54 E C 2.107 178.709 176.600 0.003 0.000 0.989 54 E CA 1.463 57.869 56.400 0.010 0.000 0.800 54 E CB -0.278 29.435 29.700 0.023 0.000 0.746 54 E HN 0.656 nan 8.360 nan 0.000 0.452 55 M N 0.494 120.102 119.600 0.013 0.000 2.117 55 M HA -0.167 -1.256 4.480 -9.283 0.000 0.262 55 M C 2.066 178.351 176.300 -0.026 0.000 1.065 55 M CA 1.446 56.752 55.300 0.009 0.000 1.114 55 M CB -0.160 32.479 32.600 0.065 0.000 1.361 55 M HN -0.071 nan 8.290 nan 0.000 0.408 56 K N 0.124 120.512 120.400 -0.020 0.000 2.283 56 K HA -0.007 -1.257 4.320 -9.283 0.000 0.202 56 K C 1.783 178.359 176.600 -0.041 0.000 1.048 56 K CA 1.127 57.394 56.287 -0.034 0.000 0.948 56 K CB -0.058 32.425 32.500 -0.028 0.000 0.742 56 K HN 0.280 nan 8.250 nan 0.000 0.458 57 A N 0.679 123.479 122.820 -0.034 0.000 2.195 57 A HA 0.041 -1.208 4.320 -9.283 0.000 0.210 57 A C 0.919 178.477 177.584 -0.044 0.000 1.165 57 A CA -0.052 51.965 52.037 -0.033 0.000 0.806 57 A CB 0.225 19.213 19.000 -0.019 0.000 0.847 57 A HN 0.121 nan 8.150 nan 0.000 0.482 58 S N 0.120 115.779 115.700 -0.068 0.000 2.488 58 S HA 0.172 -0.928 4.470 -9.283 0.000 0.278 58 S C 1.000 175.522 174.600 -0.130 0.000 1.259 58 S CA -0.069 58.069 58.200 -0.104 0.000 1.061 58 S CB 0.801 63.895 63.200 -0.177 0.000 0.910 58 S HN 0.445 nan 8.310 nan 0.000 0.491 59 E N 3.782 123.930 120.200 -0.088 0.000 2.107 59 E HA -0.091 -1.311 4.350 -9.283 0.000 0.191 59 E C 1.159 177.696 176.600 -0.104 0.000 0.982 59 E CA 1.582 57.939 56.400 -0.072 0.000 0.809 59 E CB -0.051 29.632 29.700 -0.028 0.000 0.756 59 E HN 0.762 nan 8.360 nan 0.000 0.459 60 D N 0.120 120.437 120.400 -0.138 0.000 2.117 60 D HA -0.157 -1.086 4.640 -9.283 0.000 0.197 60 D C 2.068 178.083 176.300 -0.475 0.000 0.987 60 D CA 0.860 54.763 54.000 -0.163 0.000 0.829 60 D CB -0.176 40.633 40.800 0.014 0.000 0.961 60 D HN 0.251 nan 8.370 nan 0.000 0.460 61 L N 1.015 121.745 121.223 -0.822 0.000 2.056 61 L HA -0.169 -1.399 4.340 -9.283 0.000 0.207 61 L C 2.408 179.097 176.870 -0.302 0.000 1.078 61 L CA 1.428 55.760 54.840 -0.848 0.000 0.749 61 L CB -0.097 41.566 42.059 -0.660 0.000 0.901 61 L HN -0.122 nan 8.230 nan 0.000 0.433 62 K N -0.083 120.195 120.400 -0.204 0.000 2.026 62 K HA -0.237 -1.486 4.320 -9.283 0.000 0.208 62 K C 2.137 178.705 176.600 -0.055 0.000 1.048 62 K CA 1.715 57.941 56.287 -0.102 0.000 0.929 62 K CB -0.016 32.435 32.500 -0.081 0.000 0.713 62 K HN 0.280 nan 8.250 nan 0.000 0.439 63 K N -0.730 119.647 120.400 -0.038 0.000 2.057 63 K HA -0.215 -1.464 4.320 -9.283 0.000 0.207 63 K C 2.225 178.863 176.600 0.063 0.000 1.049 63 K CA 1.765 58.064 56.287 0.019 0.000 0.931 63 K CB -0.315 32.212 32.500 0.045 0.000 0.714 63 K HN 0.298 nan 8.250 nan 0.000 0.440 64 H N 0.162 119.225 119.070 -0.011 0.000 2.389 64 H HA -0.040 -0.957 4.556 -9.122 0.000 0.299 64 H C 1.973 177.332 175.328 0.052 0.000 1.081 64 H CA 1.757 57.843 56.048 0.064 0.000 1.345 64 H CB -0.390 29.431 29.762 0.098 0.000 1.393 64 H HN 0.262 nan 8.280 nan 0.000 0.520 65 G N -0.370 108.414 108.800 -0.027 0.000 2.422 65 G HA2 -0.214 -1.823 3.960 -9.283 0.000 0.218 65 G HA3 -0.214 -1.823 3.960 -9.283 0.000 0.218 65 G C 1.809 176.675 174.900 -0.056 0.000 1.146 65 G CA 1.073 46.139 45.100 -0.058 0.000 0.769 65 G HN 0.377 nan 8.290 nan 0.000 0.547 66 V N 0.828 120.720 119.914 -0.036 0.000 2.358 66 V HA -0.162 -1.611 4.120 -9.283 0.000 0.246 66 V C 3.134 179.221 176.094 -0.012 0.000 1.047 66 V CA 2.285 64.576 62.300 -0.015 0.000 1.035 66 V CB -0.816 31.006 31.823 -0.002 0.000 0.658 66 V HN 0.372 nan 8.190 nan 0.000 0.452 67 T N 0.099 114.630 114.554 -0.038 0.000 2.674 67 T HA -0.176 -1.396 4.350 -9.283 0.000 0.265 67 T C 1.972 176.649 174.700 -0.039 0.000 1.039 67 T CA 1.774 63.858 62.100 -0.026 0.000 1.150 67 T CB -0.257 68.599 68.868 -0.020 0.000 0.864 67 T HN 0.265 nan 8.240 nan 0.000 0.427 68 V N 1.657 121.488 119.914 -0.138 0.000 2.255 68 V HA -0.147 -1.596 4.120 -9.283 0.000 0.247 68 V C 2.508 178.630 176.094 0.046 0.000 1.051 68 V CA 1.640 63.909 62.300 -0.052 0.000 1.018 68 V CB -0.703 31.072 31.823 -0.080 0.000 0.641 68 V HN 0.447 nan 8.190 nan 0.000 0.445 69 L N -0.507 120.760 121.223 0.072 0.000 2.141 69 L HA -0.129 -1.359 4.340 -9.283 0.000 0.209 69 L C 2.559 179.569 176.870 0.234 0.000 1.094 69 L CA 1.621 56.585 54.840 0.207 0.000 0.763 69 L CB -0.954 41.174 42.059 0.115 0.000 0.908 69 L HN 0.376 nan 8.230 nan 0.000 0.437 70 T N -0.314 114.312 114.554 0.120 0.000 2.777 70 T HA -0.090 -1.309 4.350 -9.283 0.000 0.266 70 T C 1.865 176.612 174.700 0.078 0.000 1.040 70 T CA 1.323 63.487 62.100 0.107 0.000 1.141 70 T CB -0.377 68.530 68.868 0.066 0.000 0.868 70 T HN 0.536 nan 8.240 nan 0.000 0.444 71 G N 1.323 110.157 108.800 0.057 0.000 2.402 71 G HA2 -0.103 -1.712 3.960 -9.283 0.000 0.216 71 G HA3 -0.103 -1.712 3.960 -9.283 0.000 0.216 71 G C 1.513 176.389 174.900 -0.040 0.000 1.162 71 G CA 0.525 45.644 45.100 0.032 0.000 0.777 71 G HN 0.390 nan 8.290 nan 0.000 0.539 72 L N 1.659 122.837 121.223 -0.076 0.000 2.046 72 L HA 0.174 -1.056 4.340 -9.283 0.000 0.208 72 L C 2.771 179.384 176.870 -0.429 0.000 1.077 72 L CA 2.235 56.899 54.840 -0.293 0.000 0.747 72 L CB -0.986 40.912 42.059 -0.267 0.000 0.896 72 L HN 0.164 nan 8.230 nan 0.000 0.432 73 G N -1.040 107.607 108.800 -0.254 0.000 2.440 73 G HA2 -0.270 -1.879 3.960 -9.283 0.000 0.218 73 G HA3 -0.270 -1.879 3.960 -9.283 0.000 0.218 73 G C 1.607 176.348 174.900 -0.266 0.000 1.154 73 G CA 0.825 45.682 45.100 -0.405 0.000 0.767 73 G HN 0.632 nan 8.290 nan 0.000 0.552 74 A N 0.611 123.361 122.820 -0.116 0.000 1.933 74 A HA 0.061 -1.189 4.320 -9.283 0.000 0.218 74 A C 2.400 179.926 177.584 -0.097 0.000 1.175 74 A CA 1.266 53.258 52.037 -0.074 0.000 0.628 74 A CB -0.305 18.682 19.000 -0.021 0.000 0.814 74 A HN 0.392 nan 8.150 nan 0.000 0.444 75 I N -0.464 120.029 120.570 -0.129 0.000 2.286 75 I HA -0.213 -1.612 4.170 -9.283 0.000 0.245 75 I C 2.313 178.375 176.117 -0.091 0.000 1.104 75 I CA 0.925 62.177 61.300 -0.079 0.000 1.397 75 I CB -0.301 37.621 38.000 -0.129 0.000 1.072 75 I HN 0.279 nan 8.210 nan 0.000 0.417 76 L N 0.549 121.623 121.223 -0.248 0.000 2.083 76 L HA -0.216 -1.445 4.340 -9.283 0.000 0.209 76 L C 2.350 179.094 176.870 -0.209 0.000 1.083 76 L CA 1.481 56.195 54.840 -0.210 0.000 0.752 76 L CB -0.575 41.203 42.059 -0.468 0.000 0.899 76 L HN 0.190 nan 8.230 nan 0.000 0.433 77 K N -0.203 120.068 120.400 -0.215 0.000 2.362 77 K HA -0.105 -1.355 4.320 -9.283 0.000 0.200 77 K C 1.661 178.130 176.600 -0.219 0.000 1.046 77 K CA 0.579 56.761 56.287 -0.176 0.000 0.952 77 K CB 0.082 32.514 32.500 -0.113 0.000 0.753 77 K HN 0.120 nan 8.250 nan 0.000 0.466 78 K N 0.878 121.151 120.400 -0.212 0.000 2.459 78 K HA 0.022 -1.227 4.320 -9.283 0.000 0.193 78 K C -0.063 176.310 176.600 -0.378 0.000 1.030 78 K CA 0.294 56.458 56.287 -0.205 0.000 1.026 78 K CB 0.158 32.620 32.500 -0.065 0.000 0.809 78 K HN 0.090 nan 8.250 nan 0.000 0.504 79 K N 0.186 120.135 120.400 -0.751 0.000 3.156 79 K HA -0.264 -1.514 4.320 -9.283 0.000 0.266 79 K C 0.706 176.723 176.600 -0.972 0.000 0.966 79 K CA 0.334 55.578 56.287 -1.738 0.000 0.719 79 K CB -1.911 29.655 32.500 -1.556 0.000 1.333 79 K HN 0.521 nan 8.250 nan 0.000 0.468 80 G N -0.227 108.266 108.800 -0.511 0.000 2.258 80 G HA2 -0.294 -1.904 3.960 -9.283 0.000 0.233 80 G HA3 -0.294 -1.904 3.960 -9.283 0.000 0.233 80 G C -0.136 174.300 174.900 -0.773 0.000 1.006 80 G CA 0.302 45.142 45.100 -0.432 0.000 0.620 80 G HN 0.537 nan 8.290 nan 0.000 0.511 81 H N 1.326 120.125 119.070 -0.451 0.000 2.588 81 H HA 0.474 -0.540 4.556 -9.283 0.000 0.223 81 H C 1.200 176.413 175.328 -0.190 0.000 1.804 81 H CA 0.338 56.210 56.048 -0.292 0.000 1.269 81 H CB -0.654 28.992 29.762 -0.193 0.000 1.670 81 H HN 0.779 nan 8.280 nan 0.000 0.539 82 H N -0.954 118.124 119.070 0.014 0.000 2.486 82 H HA 0.194 -0.817 4.556 -9.278 0.000 0.284 82 H C 1.088 176.428 175.328 0.021 0.000 1.103 82 H CA -0.150 55.906 56.048 0.014 0.000 1.089 82 H CB 0.764 30.538 29.762 0.020 0.000 1.603 82 H HN 0.302 nan 8.280 nan 0.000 0.557 83 E N 2.307 122.632 120.200 0.209 0.000 2.070 83 E HA -0.176 -1.396 4.350 -9.283 0.000 0.197 83 E C 2.173 178.832 176.600 0.099 0.000 1.004 83 E CA 1.483 57.972 56.400 0.148 0.000 0.805 83 E CB -0.002 29.745 29.700 0.078 0.000 0.744 83 E HN 0.632 nan 8.360 nan 0.000 0.451 84 A N 0.731 123.600 122.820 0.081 0.000 1.933 84 A HA -0.201 -1.450 4.320 -9.283 0.000 0.218 84 A C 1.971 179.591 177.584 0.060 0.000 1.175 84 A CA 1.902 53.974 52.037 0.059 0.000 0.628 84 A CB -0.364 18.663 19.000 0.045 0.000 0.814 84 A HN 0.196 nan 8.150 nan 0.000 0.444 85 E N -0.778 119.466 120.200 0.073 0.000 2.170 85 E HA 0.082 -1.138 4.350 -9.283 0.000 0.191 85 E C 1.838 178.471 176.600 0.055 0.000 0.981 85 E CA 0.539 56.976 56.400 0.061 0.000 0.830 85 E CB -0.182 29.552 29.700 0.057 0.000 0.775 85 E HN 0.588 nan 8.360 nan 0.000 0.470 86 L N 0.638 121.888 121.223 0.045 0.000 2.162 86 L HA -0.016 -1.245 4.340 -9.283 0.000 0.205 86 L C 2.194 179.066 176.870 0.004 0.000 1.086 86 L CA 1.121 55.956 54.840 -0.007 0.000 0.778 86 L CB -0.013 41.979 42.059 -0.111 0.000 0.928 86 L HN -0.015 nan 8.230 nan 0.000 0.446 87 K N 0.313 120.731 120.400 0.030 0.000 2.020 87 K HA -0.183 -1.432 4.320 -9.283 0.000 0.212 87 K C -0.571 176.059 176.600 0.049 0.000 1.050 87 K CA 2.094 58.402 56.287 0.035 0.000 0.929 87 K CB -1.119 31.405 32.500 0.039 0.000 0.714 87 K HN 0.302 nan 8.250 nan 0.000 0.443 88 P HA -0.202 nan 4.420 nan 0.000 0.216 88 P C 1.778 179.146 177.300 0.112 0.000 1.150 88 P CA 1.264 64.408 63.100 0.073 0.000 0.837 88 P CB -0.120 31.623 31.700 0.071 0.000 0.786 89 L N -0.544 120.747 121.223 0.114 0.000 2.017 89 L HA -0.144 -1.373 4.340 -9.283 0.000 0.208 89 L C 2.526 179.499 176.870 0.171 0.000 1.073 89 L CA 1.996 56.933 54.840 0.162 0.000 0.745 89 L CB -0.872 41.234 42.059 0.079 0.000 0.894 89 L HN -0.081 nan 8.230 nan 0.000 0.432 90 A N -0.359 122.506 122.820 0.076 0.000 1.858 90 A HA -0.314 -1.563 4.320 -9.283 0.000 0.216 90 A C 2.149 179.885 177.584 0.254 0.000 1.190 90 A CA 1.894 54.017 52.037 0.145 0.000 0.617 90 A CB -0.849 18.178 19.000 0.045 0.000 0.827 90 A HN 0.605 nan 8.150 nan 0.000 0.443 91 Q N 1.145 121.028 119.800 0.137 0.000 2.096 91 Q HA -0.171 -1.401 4.340 -9.283 0.000 0.204 91 Q C 2.122 178.127 176.000 0.007 0.000 0.982 91 Q CA 3.019 58.859 55.803 0.062 0.000 0.850 91 Q CB -0.719 28.039 28.738 0.032 0.000 0.901 91 Q HN 0.715 nan 8.270 nan 0.000 0.422 92 S N -0.959 114.779 115.700 0.064 0.000 2.356 92 S HA -0.204 -1.304 4.470 -9.283 0.000 0.223 92 S C 1.738 176.266 174.600 -0.120 0.000 1.032 92 S CA 1.297 59.470 58.200 -0.044 0.000 1.005 92 S CB -0.816 62.446 63.200 0.103 0.000 0.867 92 S HN 0.618 nan 8.310 nan 0.000 0.449 93 H N 1.713 120.817 119.070 0.057 0.000 2.457 93 H HA 0.350 -0.659 4.556 -9.274 0.000 0.294 93 H C 2.357 177.546 175.328 -0.232 0.000 1.064 93 H CA 1.168 57.287 56.048 0.119 0.000 1.330 93 H CB -0.485 29.470 29.762 0.323 0.000 1.395 93 H HN 0.606 nan 8.280 nan 0.000 0.541 94 A N -0.297 122.334 122.820 -0.314 0.000 1.878 94 A HA -0.089 -1.339 4.320 -9.283 0.000 0.213 94 A C 2.419 179.470 177.584 -0.888 0.000 1.192 94 A CA 1.635 53.054 52.037 -1.030 0.000 0.619 94 A CB -0.645 17.905 19.000 -0.750 0.000 0.837 94 A HN 0.527 nan 8.150 nan 0.000 0.446 95 T N -2.962 111.308 114.554 -0.474 0.000 3.031 95 T HA 0.100 -1.119 4.350 -9.283 0.000 0.254 95 T C 1.777 176.278 174.700 -0.332 0.000 1.060 95 T CA 1.329 63.215 62.100 -0.357 0.000 1.135 95 T CB 0.053 68.788 68.868 -0.222 0.000 0.896 95 T HN 0.419 nan 8.240 nan 0.000 0.472 96 K N -0.319 119.840 120.400 -0.401 0.000 2.190 96 K HA 0.061 -1.189 4.320 -9.283 0.000 0.202 96 K C 2.169 178.510 176.600 -0.431 0.000 1.045 96 K CA 0.298 56.316 56.287 -0.447 0.000 0.976 96 K CB 0.171 32.305 32.500 -0.609 0.000 0.849 96 K HN 0.338 nan 8.250 nan 0.000 0.468 97 H N 0.836 119.760 119.070 -0.243 0.000 2.520 97 H HA 0.190 -0.789 4.556 -9.225 0.000 0.279 97 H C -0.076 175.095 175.328 -0.263 0.000 0.990 97 H CA 0.494 56.383 56.048 -0.265 0.000 1.288 97 H CB 0.304 29.858 29.762 -0.347 0.000 1.446 97 H HN 0.104 nan 8.280 nan 0.000 0.538 98 K N 0.897 121.134 120.400 -0.272 0.000 3.393 98 K HA -0.117 -1.367 4.320 -9.283 0.000 0.272 98 K C -0.895 175.639 176.600 -0.110 0.000 1.004 98 K CA 0.069 56.136 56.287 -0.368 0.000 0.764 98 K CB -1.194 31.160 32.500 -0.245 0.000 1.373 98 K HN 0.140 nan 8.250 nan 0.000 0.458 99 I N 1.274 121.849 120.570 0.009 0.000 2.304 99 I HA 0.215 -1.185 4.170 -9.283 0.000 0.291 99 I C -1.825 174.438 176.117 0.243 0.000 1.018 99 I CA -2.777 58.609 61.300 0.143 0.000 1.260 99 I CB 0.383 38.604 38.000 0.369 0.000 1.390 99 I HN -0.027 nan 8.210 nan 0.000 0.475 100 P HA 0.258 nan 4.420 nan 0.000 0.272 100 P C 1.336 178.669 177.300 0.056 0.000 1.223 100 P CA -0.216 62.850 63.100 -0.056 0.000 0.784 100 P CB 1.151 32.631 31.700 -0.366 0.000 0.923 101 I N 1.779 122.387 120.570 0.063 0.000 2.264 101 I HA -0.321 -1.720 4.170 -9.283 0.000 0.248 101 I C 2.227 178.280 176.117 -0.106 0.000 1.111 101 I CA 1.692 62.979 61.300 -0.021 0.000 1.382 101 I CB -0.521 37.435 38.000 -0.073 0.000 1.060 101 I HN 0.496 nan 8.210 nan 0.000 0.418 102 K N 0.256 120.552 120.400 -0.173 0.000 2.152 102 K HA -0.228 -1.478 4.320 -9.283 0.000 0.206 102 K C 1.974 178.167 176.600 -0.679 0.000 1.048 102 K CA 1.597 57.639 56.287 -0.408 0.000 0.933 102 K CB -0.578 31.712 32.500 -0.351 0.000 0.721 102 K HN 0.188 nan 8.250 nan 0.000 0.447 103 Y N 1.651 121.677 120.300 -0.456 0.000 2.242 103 Y HA 0.010 -1.035 4.550 -9.325 0.000 0.291 103 Y C 2.115 177.978 175.900 -0.063 0.000 1.137 103 Y CA 0.231 58.204 58.100 -0.211 0.000 1.181 103 Y CB -0.436 38.081 38.460 0.096 0.000 0.989 103 Y HN -0.039 nan 8.280 nan 0.000 0.527 104 L N -0.461 120.836 121.223 0.123 0.000 2.141 104 L HA -0.186 -1.415 4.340 -9.283 0.000 0.209 104 L C 2.121 179.040 176.870 0.082 0.000 1.094 104 L CA 1.306 56.224 54.840 0.131 0.000 0.763 104 L CB -0.451 41.632 42.059 0.041 0.000 0.908 104 L HN 0.222 nan 8.230 nan 0.000 0.437 105 E N -0.224 119.940 120.200 -0.059 0.000 2.106 105 E HA -0.177 -1.397 4.350 -9.283 0.000 0.192 105 E C 2.145 178.809 176.600 0.107 0.000 0.984 105 E CA 1.046 57.429 56.400 -0.028 0.000 0.806 105 E CB -0.076 29.542 29.700 -0.137 0.000 0.750 105 E HN 0.332 nan 8.360 nan 0.000 0.458 106 F N 0.785 120.749 119.950 0.023 0.000 2.134 106 F HA -0.110 -1.167 4.527 -9.306 0.000 0.299 106 F C 2.275 178.122 175.800 0.079 0.000 1.097 106 F CA 0.497 58.483 58.000 -0.024 0.000 1.264 106 F CB -0.707 38.156 39.000 -0.229 0.000 1.001 106 F HN 0.011 nan 8.300 nan 0.000 0.479 107 I N -0.917 119.827 120.570 0.289 0.000 2.546 107 I HA -0.236 -1.635 4.170 -9.283 0.000 0.255 107 I C 2.172 178.408 176.117 0.198 0.000 1.163 107 I CA 0.819 62.250 61.300 0.218 0.000 1.457 107 I CB -0.187 37.947 38.000 0.223 0.000 1.092 107 I HN -0.006 nan 8.210 nan 0.000 0.434 108 S N 0.512 116.334 115.700 0.203 0.000 2.368 108 S HA -0.200 -1.300 4.470 -9.283 0.000 0.224 108 S C 1.905 176.620 174.600 0.192 0.000 1.029 108 S CA 1.235 59.547 58.200 0.187 0.000 0.988 108 S CB -0.297 63.008 63.200 0.175 0.000 0.838 108 S HN 0.502 nan 8.310 nan 0.000 0.462 109 E N 1.947 122.272 120.200 0.207 0.000 2.051 109 E HA -0.121 -1.340 4.350 -9.283 0.000 0.192 109 E C 2.156 178.880 176.600 0.206 0.000 0.991 109 E CA 1.343 57.868 56.400 0.209 0.000 0.799 109 E CB -0.367 29.473 29.700 0.234 0.000 0.748 109 E HN 0.411 nan 8.360 nan 0.000 0.449 110 A N 1.160 124.088 122.820 0.180 0.000 1.902 110 A HA -0.139 -1.389 4.320 -9.283 0.000 0.217 110 A C 2.460 180.146 177.584 0.170 0.000 1.181 110 A CA 1.421 53.542 52.037 0.141 0.000 0.623 110 A CB -0.678 18.369 19.000 0.077 0.000 0.818 110 A HN 0.314 nan 8.150 nan 0.000 0.443 111 I N 0.015 120.684 120.570 0.165 0.000 2.163 111 I HA -0.256 -1.656 4.170 -9.283 0.000 0.243 111 I C 2.241 178.462 176.117 0.173 0.000 1.085 111 I CA 1.037 62.433 61.300 0.160 0.000 1.347 111 I CB -0.310 37.801 38.000 0.184 0.000 1.044 111 I HN 0.258 nan 8.210 nan 0.000 0.408 112 I N 0.218 120.931 120.570 0.237 0.000 2.163 112 I HA -0.352 -1.751 4.170 -9.283 0.000 0.243 112 I C 2.638 178.950 176.117 0.326 0.000 1.085 112 I CA 1.836 63.337 61.300 0.334 0.000 1.347 112 I CB -1.692 36.495 38.000 0.312 0.000 1.044 112 I HN 0.436 nan 8.210 nan 0.000 0.408 113 H N 1.262 120.444 119.070 0.186 0.000 2.319 113 H HA -0.116 -1.129 4.556 -9.282 0.000 0.299 113 H C 2.277 177.690 175.328 0.141 0.000 1.092 113 H CA 2.069 58.216 56.048 0.165 0.000 1.302 113 H CB 0.036 29.860 29.762 0.104 0.000 1.373 113 H HN 0.098 nan 8.280 nan 0.000 0.497 114 V N 1.486 121.508 119.914 0.181 0.000 2.358 114 V HA -0.238 -1.688 4.120 -9.283 0.000 0.246 114 V C 3.099 179.155 176.094 -0.063 0.000 1.047 114 V CA 1.393 63.726 62.300 0.055 0.000 1.035 114 V CB -0.596 31.270 31.823 0.072 0.000 0.658 114 V HN 0.326 nan 8.190 nan 0.000 0.452 115 L N -0.507 120.660 121.223 -0.094 0.000 2.083 115 L HA -0.222 -1.452 4.340 -9.283 0.000 0.209 115 L C 2.584 179.325 176.870 -0.215 0.000 1.083 115 L CA 2.072 56.726 54.840 -0.310 0.000 0.752 115 L CB -0.715 40.770 42.059 -0.956 0.000 0.899 115 L HN 0.483 nan 8.230 nan 0.000 0.433 116 H N -0.972 118.090 119.070 -0.012 0.000 2.357 116 H HA -0.155 -1.170 4.556 -9.284 0.000 0.301 116 H C 2.510 177.826 175.328 -0.020 0.000 1.082 116 H CA 1.752 57.931 56.048 0.219 0.000 1.342 116 H CB 0.098 29.987 29.762 0.212 0.000 1.389 116 H HN 0.133 nan 8.280 nan 0.000 0.511 117 S N -0.270 115.297 115.700 -0.223 0.000 2.368 117 S HA -0.113 -1.213 4.470 -9.283 0.000 0.225 117 S C 2.077 176.492 174.600 -0.308 0.000 1.030 117 S CA 1.371 59.398 58.200 -0.288 0.000 0.999 117 S CB -0.098 62.955 63.200 -0.246 0.000 0.844 117 S HN 0.534 nan 8.310 nan 0.000 0.459 118 R N -0.725 119.549 120.500 -0.376 0.000 2.210 118 R HA 0.132 -1.097 4.340 -9.283 0.000 0.203 118 R C 0.212 176.042 176.300 -0.784 0.000 1.010 118 R CA 0.694 56.433 56.100 -0.601 0.000 1.008 118 R CB 0.058 29.885 30.300 -0.789 0.000 0.923 118 R HN 0.483 nan 8.270 nan 0.000 0.469 119 H N -0.186 118.816 119.070 -0.112 0.000 2.616 119 H HA 0.166 -0.849 4.556 -9.284 0.000 0.229 119 H C -1.990 173.327 175.328 -0.018 0.000 1.418 119 H CA -1.728 54.290 56.048 -0.050 0.000 1.248 119 H CB 1.004 30.747 29.762 -0.032 0.000 1.822 119 H HN 0.072 nan 8.280 nan 0.000 0.522 120 P HA -0.085 nan 4.420 nan 0.000 0.220 120 P C 1.669 178.978 177.300 0.014 0.000 1.148 120 P CA 1.068 64.080 63.100 -0.147 0.000 0.803 120 P CB 0.071 31.603 31.700 -0.279 0.000 0.782 121 G N 0.694 109.518 108.800 0.041 0.000 2.534 121 G HA2 -0.156 -1.766 3.960 -9.283 0.000 0.217 121 G HA3 -0.156 -1.766 3.960 -9.283 0.000 0.217 121 G C 1.093 176.052 174.900 0.098 0.000 1.128 121 G CA 0.878 46.014 45.100 0.060 0.000 0.784 121 G HN 0.398 nan 8.290 nan 0.000 0.542 122 D N -1.289 119.203 120.400 0.153 0.000 2.403 122 D HA 0.035 -0.894 4.640 -9.283 0.000 0.280 122 D C 0.340 176.792 176.300 0.254 0.000 1.091 122 D CA -0.551 53.560 54.000 0.186 0.000 0.884 122 D CB -0.280 40.647 40.800 0.210 0.000 1.427 122 D HN 0.123 nan 8.370 nan 0.000 0.504 123 F N 3.187 123.209 119.950 0.119 0.000 2.661 123 F HA 0.478 -0.564 4.527 -9.282 0.000 0.356 123 F C 0.947 176.848 175.800 0.168 0.000 1.244 123 F CA -0.857 57.229 58.000 0.143 0.000 1.290 123 F CB 0.087 39.191 39.000 0.173 0.000 1.677 123 F HN -0.094 nan 8.300 nan 0.000 0.649 124 G N 1.284 110.076 108.800 -0.014 0.000 2.531 124 G HA2 0.381 -1.229 3.960 -9.283 0.000 0.253 124 G HA3 0.381 -1.229 3.960 -9.283 0.000 0.253 124 G C 1.045 175.833 174.900 -0.187 0.000 1.439 124 G CA -0.046 45.029 45.100 -0.041 0.000 1.056 124 G HN 0.556 nan 8.290 nan 0.000 0.555 125 A N -0.669 122.080 122.820 -0.120 0.000 1.940 125 A HA -0.059 -1.309 4.320 -9.283 0.000 0.219 125 A C 1.987 179.475 177.584 -0.160 0.000 1.176 125 A CA 2.384 54.337 52.037 -0.140 0.000 0.631 125 A CB -0.534 18.416 19.000 -0.084 0.000 0.814 125 A HN 0.484 nan 8.150 nan 0.000 0.446 126 D N 0.029 120.350 120.400 -0.131 0.000 2.097 126 D HA 0.000 -0.929 4.640 -9.283 0.000 0.197 126 D C 2.254 178.460 176.300 -0.156 0.000 0.984 126 D CA 1.620 55.551 54.000 -0.116 0.000 0.826 126 D CB -0.505 40.251 40.800 -0.074 0.000 0.973 126 D HN 0.409 nan 8.370 nan 0.000 0.460 127 A N 0.623 123.318 122.820 -0.207 0.000 1.930 127 A HA -0.211 -1.460 4.320 -9.283 0.000 0.217 127 A C 2.101 179.399 177.584 -0.478 0.000 1.175 127 A CA 1.389 53.281 52.037 -0.241 0.000 0.627 127 A CB -0.595 18.308 19.000 -0.161 0.000 0.815 127 A HN 0.205 nan 8.150 nan 0.000 0.443 128 Q N -0.721 118.616 119.800 -0.773 0.000 2.084 128 Q HA -0.089 -1.319 4.340 -9.283 0.000 0.202 128 Q C 2.212 178.083 176.000 -0.215 0.000 0.978 128 Q CA 1.200 56.625 55.803 -0.630 0.000 0.844 128 Q CB -0.437 28.003 28.738 -0.497 0.000 0.898 128 Q HN 0.674 nan 8.270 nan 0.000 0.426 129 G N 0.760 109.447 108.800 -0.187 0.000 2.418 129 G HA2 -0.232 -1.841 3.960 -9.283 0.000 0.217 129 G HA3 -0.232 -1.841 3.960 -9.283 0.000 0.217 129 G C 1.494 176.330 174.900 -0.107 0.000 1.158 129 G CA 0.850 45.881 45.100 -0.115 0.000 0.771 129 G HN 0.414 nan 8.290 nan 0.000 0.545 130 A N 0.275 123.020 122.820 -0.124 0.000 1.898 130 A HA 0.028 -1.221 4.320 -9.283 0.000 0.216 130 A C 2.315 179.832 177.584 -0.112 0.000 1.181 130 A CA 2.205 54.153 52.037 -0.148 0.000 0.620 130 A CB -0.355 18.567 19.000 -0.129 0.000 0.819 130 A HN 0.386 nan 8.150 nan 0.000 0.442 131 M N 0.515 120.121 119.600 0.010 0.000 2.175 131 M HA -0.101 -1.191 4.480 -9.283 0.000 0.264 131 M C 1.660 178.003 176.300 0.071 0.000 1.063 131 M CA 2.064 57.432 55.300 0.114 0.000 1.119 131 M CB -0.790 32.029 32.600 0.365 0.000 1.377 131 M HN 0.520 nan 8.290 nan 0.000 0.415 132 N N 0.012 118.739 118.700 0.045 0.000 2.084 132 N HA -0.172 -1.002 4.740 -9.283 0.000 0.190 132 N C 1.468 176.983 175.510 0.008 0.000 1.030 132 N CA 1.879 54.953 53.050 0.041 0.000 0.849 132 N CB -0.080 38.417 38.487 0.017 0.000 1.012 132 N HN 0.453 nan 8.380 nan 0.000 0.423 133 K N -0.207 120.163 120.400 -0.050 0.000 2.057 133 K HA -0.025 -1.275 4.320 -9.283 0.000 0.207 133 K C 2.102 178.660 176.600 -0.070 0.000 1.049 133 K CA 1.213 57.453 56.287 -0.078 0.000 0.931 133 K CB -0.267 32.142 32.500 -0.152 0.000 0.714 133 K HN 0.277 nan 8.250 nan 0.000 0.440 134 A N 1.563 124.310 122.820 -0.121 0.000 1.877 134 A HA -0.142 -1.392 4.320 -9.283 0.000 0.216 134 A C 2.126 179.772 177.584 0.104 0.000 1.186 134 A CA 1.345 53.351 52.037 -0.051 0.000 0.620 134 A CB -0.670 18.282 19.000 -0.081 0.000 0.822 134 A HN 0.165 nan 8.150 nan 0.000 0.443 135 L N -1.040 120.236 121.223 0.087 0.000 2.217 135 L HA -0.133 -1.363 4.340 -9.283 0.000 0.211 135 L C 2.579 179.571 176.870 0.203 0.000 1.107 135 L CA 1.476 56.413 54.840 0.161 0.000 0.783 135 L CB -0.432 41.706 42.059 0.132 0.000 0.919 135 L HN 0.591 nan 8.230 nan 0.000 0.442 136 E N 0.633 120.901 120.200 0.113 0.000 2.072 136 E HA -0.255 -1.475 4.350 -9.283 0.000 0.191 136 E C 2.211 178.858 176.600 0.079 0.000 0.985 136 E CA 0.940 57.384 56.400 0.074 0.000 0.801 136 E CB 0.049 29.769 29.700 0.034 0.000 0.750 136 E HN 0.274 nan 8.360 nan 0.000 0.452 137 L N 0.614 121.906 121.223 0.115 0.000 2.017 137 L HA -0.144 -1.374 4.340 -9.283 0.000 0.208 137 L C 2.119 179.099 176.870 0.183 0.000 1.073 137 L CA 1.768 56.698 54.840 0.150 0.000 0.745 137 L CB -0.886 41.304 42.059 0.218 0.000 0.894 137 L HN 0.258 nan 8.230 nan 0.000 0.432 138 F N 0.628 120.605 119.950 0.045 0.000 2.065 138 F HA -0.253 -1.304 4.527 -9.296 0.000 0.298 138 F C 2.554 178.285 175.800 -0.116 0.000 1.112 138 F CA 1.995 59.949 58.000 -0.077 0.000 1.212 138 F CB -0.398 38.554 39.000 -0.079 0.000 0.975 138 F HN 0.045 nan 8.300 nan 0.000 0.476 139 R N 0.315 120.708 120.500 -0.178 0.000 2.075 139 R HA -0.116 -1.346 4.340 -9.283 0.000 0.232 139 R C 2.275 178.406 176.300 -0.281 0.000 1.126 139 R CA 1.600 57.502 56.100 -0.329 0.000 0.963 139 R CB -0.388 29.838 30.300 -0.124 0.000 0.858 139 R HN 0.324 nan 8.270 nan 0.000 0.435 140 K N 0.419 120.733 120.400 -0.144 0.000 2.057 140 K HA -0.133 -1.383 4.320 -9.283 0.000 0.207 140 K C 1.539 178.059 176.600 -0.134 0.000 1.049 140 K CA 1.437 57.657 56.287 -0.112 0.000 0.931 140 K CB -0.028 32.446 32.500 -0.043 0.000 0.714 140 K HN 0.109 nan 8.250 nan 0.000 0.440 141 D N 0.827 121.153 120.400 -0.123 0.000 2.178 141 D HA -0.077 -1.007 4.640 -9.283 0.000 0.202 141 D C 1.842 178.007 176.300 -0.225 0.000 0.974 141 D CA 0.860 54.797 54.000 -0.104 0.000 0.841 141 D CB -0.055 40.758 40.800 0.021 0.000 0.953 141 D HN 0.174 nan 8.370 nan 0.000 0.478 142 I N 0.990 121.308 120.570 -0.419 0.000 2.252 142 I HA -0.215 -1.614 4.170 -9.283 0.000 0.245 142 I C 2.423 178.185 176.117 -0.591 0.000 1.102 142 I CA 0.823 61.782 61.300 -0.568 0.000 1.385 142 I CB -0.171 37.315 38.000 -0.857 0.000 1.064 142 I HN -0.082 nan 8.210 nan 0.000 0.414 143 A N 0.840 123.364 122.820 -0.493 0.000 1.940 143 A HA -0.202 -1.451 4.320 -9.283 0.000 0.219 143 A C 2.533 180.045 177.584 -0.120 0.000 1.176 143 A CA 1.923 53.764 52.037 -0.326 0.000 0.631 143 A CB -0.765 18.109 19.000 -0.209 0.000 0.814 143 A HN 0.445 nan 8.150 nan 0.000 0.446 144 A N -0.311 122.443 122.820 -0.109 0.000 1.877 144 A HA -0.143 -1.393 4.320 -9.283 0.000 0.216 144 A C 2.102 179.692 177.584 0.009 0.000 1.186 144 A CA 1.789 53.804 52.037 -0.037 0.000 0.620 144 A CB -0.346 18.632 19.000 -0.037 0.000 0.822 144 A HN 0.348 nan 8.150 nan 0.000 0.443 145 K N -0.938 119.462 120.400 0.000 0.000 2.057 145 K HA -0.116 -1.365 4.320 -9.283 0.000 0.207 145 K C 1.860 178.581 176.600 0.201 0.000 1.049 145 K CA 1.211 57.542 56.287 0.073 0.000 0.931 145 K CB -0.727 31.806 32.500 0.054 0.000 0.714 145 K HN 0.575 nan 8.250 nan 0.000 0.440 146 Y N 1.789 122.103 120.300 0.024 0.000 2.053 146 Y HA -0.212 -1.238 4.550 -9.294 0.000 0.277 146 Y C 2.307 178.239 175.900 0.054 0.000 1.159 146 Y CA 1.204 59.359 58.100 0.092 0.000 1.125 146 Y CB -0.737 37.778 38.460 0.092 0.000 0.969 146 Y HN 0.062 nan 8.280 nan 0.000 0.492 147 K N -0.003 120.509 120.400 0.187 0.000 2.160 147 K HA -0.236 -1.485 4.320 -9.283 0.000 0.206 147 K C 2.113 178.750 176.600 0.063 0.000 1.047 147 K CA 1.608 57.943 56.287 0.080 0.000 0.930 147 K CB -0.212 32.310 32.500 0.037 0.000 0.720 147 K HN 0.380 nan 8.250 nan 0.000 0.450 148 E N 0.426 120.668 120.200 0.070 0.000 2.077 148 E HA -0.189 -1.409 4.350 -9.283 0.000 0.193 148 E C 0.985 177.614 176.600 0.048 0.000 0.989 148 E CA 0.932 57.361 56.400 0.048 0.000 0.800 148 E CB 0.189 29.916 29.700 0.046 0.000 0.746 148 E HN 0.082 nan 8.360 nan 0.000 0.452 149 L N -0.162 121.102 121.223 0.069 0.000 2.611 149 L HA 0.218 -1.011 4.340 -9.283 0.000 0.229 149 L C 1.468 178.368 176.870 0.049 0.000 1.137 149 L CA 1.196 56.066 54.840 0.050 0.000 0.901 149 L CB 0.108 42.195 42.059 0.046 0.000 1.098 149 L HN 0.373 nan 8.230 nan 0.000 0.456 150 G N -1.141 107.691 108.800 0.053 0.000 2.184 150 G HA2 -0.397 -2.007 3.960 -9.283 0.000 0.264 150 G HA3 -0.397 -2.007 3.960 -9.283 0.000 0.264 150 G C 0.463 175.392 174.900 0.050 0.000 0.975 150 G CA 0.322 45.443 45.100 0.036 0.000 0.642 150 G HN 0.405 nan 8.290 nan 0.000 0.536 151 Y N 2.385 122.636 120.300 -0.081 0.000 2.531 151 Y HA 0.462 -0.560 4.550 -9.286 0.000 0.347 151 Y C 0.501 176.339 175.900 -0.102 0.000 1.024 151 Y CA -0.587 57.419 58.100 -0.158 0.000 1.306 151 Y CB 0.583 38.835 38.460 -0.347 0.000 1.149 151 Y HN 0.168 nan 8.280 nan 0.000 0.527 152 Q N 6.428 125.913 119.800 -0.525 0.000 2.835 152 Q HA 0.227 -1.003 4.340 -9.283 0.000 0.235 152 Q C 0.393 175.920 176.000 -0.789 0.000 1.313 152 Q CA -0.095 55.433 55.803 -0.458 0.000 1.053 152 Q CB 0.719 29.311 28.738 -0.245 0.000 1.443 152 Q HN 0.957 nan 8.270 nan 0.000 0.576 153 G N 0.000 108.196 108.800 -1.007 0.000 5.446 153 G HA2 0.000 -1.610 3.960 -9.283 0.000 0.244 153 G HA3 0.000 -1.610 3.960 -9.283 0.000 0.244 153 G CA 0.000 44.603 45.100 -0.827 0.000 0.502 153 G HN 0.000 nan 8.290 nan 0.000 0.925