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 3i9v_1_F DATA FIRST_RESID 15 DATA SEQUENCE EREGILFTTL EKLVAWGRSN SLWPATFGLA CCAIEMMAST DARXXXXXXX DATA SEQUENCE XXXXXXXXXQ ADVMIVAGRL SKKMAPVMRR VWEQMPDPKW VISMGACASS DATA SEQUENCE GGMFNNYAIV QNVDSVVPVD VYVPGCPPRP EALIYAVMQL QKKVRGQAYN DATA SEQUENCE ERGERLPPVA A 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 15 E HA 0.000 nan 4.350 nan 0.000 0.291 15 E C 0.000 176.528 176.600 -0.120 0.000 1.382 15 E CA 0.000 56.324 56.400 -0.127 0.000 0.976 15 E CB 0.000 29.555 29.700 -0.242 0.000 0.812 16 R N 1.599 121.980 120.500 -0.198 0.000 2.174 16 R HA -0.168 4.172 4.340 0.000 0.000 0.253 16 R C 0.625 177.133 176.300 0.345 0.000 1.165 16 R CA 1.677 57.779 56.100 0.002 0.000 0.984 16 R CB 0.028 30.352 30.300 0.039 0.000 0.873 16 R HN 0.052 nan 8.270 nan 0.000 0.456 17 E N -0.659 119.639 120.200 0.163 0.000 2.499 17 E HA 0.247 4.597 4.350 0.000 0.000 0.207 17 E C -0.741 175.931 176.600 0.120 0.000 1.034 17 E CA -0.122 56.365 56.400 0.145 0.000 1.098 17 E CB 0.751 30.503 29.700 0.087 0.000 1.148 17 E HN 0.385 nan 8.360 nan 0.000 0.447 18 G N 0.380 109.272 108.800 0.153 0.000 2.379 18 G HA2 0.204 4.164 3.960 0.000 0.000 0.327 18 G HA3 0.204 4.164 3.960 0.000 0.000 0.327 18 G C 1.009 175.976 174.900 0.113 0.000 1.145 18 G CA -0.577 44.588 45.100 0.108 0.000 0.905 18 G HN 0.261 nan 8.290 nan 0.000 0.466 19 I N 1.311 121.922 120.570 0.069 0.000 2.161 19 I HA -0.282 3.888 4.170 0.000 0.000 0.246 19 I C 2.604 178.755 176.117 0.055 0.000 1.048 19 I CA 1.571 62.900 61.300 0.049 0.000 1.314 19 I CB 0.056 38.074 38.000 0.030 0.000 1.014 19 I HN 0.538 nan 8.210 nan 0.000 0.418 20 L N 0.546 121.814 121.223 0.075 0.000 1.943 20 L HA -0.283 4.057 4.340 0.000 0.000 0.215 20 L C 2.301 179.249 176.870 0.129 0.000 1.074 20 L CA 2.052 56.943 54.840 0.084 0.000 0.759 20 L CB -1.257 40.853 42.059 0.085 0.000 0.888 20 L HN 0.201 nan 8.230 nan 0.000 0.433 21 F N 0.661 120.615 119.950 0.005 0.000 2.015 21 F HA -0.316 4.211 4.527 0.000 0.000 0.297 21 F C 2.528 178.335 175.800 0.012 0.000 1.141 21 F CA 2.527 60.532 58.000 0.008 0.000 1.192 21 F CB -1.270 37.736 39.000 0.009 0.000 0.957 21 F HN 0.206 nan 8.300 nan 0.000 0.491 22 T N -0.439 114.078 114.554 -0.061 0.000 2.653 22 T HA -0.276 4.074 4.350 0.000 0.000 0.267 22 T C 1.731 176.354 174.700 -0.128 0.000 1.037 22 T CA 2.405 64.418 62.100 -0.145 0.000 1.159 22 T CB -0.854 68.005 68.868 -0.015 0.000 0.859 22 T HN 0.347 nan 8.240 nan 0.000 0.449 23 T N 1.163 115.680 114.554 -0.061 0.000 3.113 23 T HA 0.147 4.497 4.350 0.000 0.000 0.263 23 T C 1.582 176.243 174.700 -0.065 0.000 1.143 23 T CA 0.265 62.334 62.100 -0.052 0.000 1.090 23 T CB -0.109 68.743 68.868 -0.027 0.000 0.922 23 T HN 0.077 nan 8.240 nan 0.000 0.521 24 L N 1.427 122.593 121.223 -0.095 0.000 2.121 24 L HA 0.115 4.455 4.340 0.000 0.000 0.200 24 L C 2.586 179.379 176.870 -0.128 0.000 1.077 24 L CA 1.338 56.125 54.840 -0.089 0.000 0.766 24 L CB -0.491 41.534 42.059 -0.055 0.000 0.931 24 L HN 0.330 nan 8.230 nan 0.000 0.452 25 E N -0.492 119.552 120.200 -0.260 0.000 2.331 25 E HA -0.245 4.105 4.350 0.000 0.000 0.199 25 E C 1.606 178.147 176.600 -0.100 0.000 1.008 25 E CA 1.128 57.392 56.400 -0.227 0.000 0.843 25 E CB -0.217 29.239 29.700 -0.406 0.000 0.761 25 E HN 0.438 nan 8.360 nan 0.000 0.507 26 K N -0.242 120.113 120.400 -0.076 0.000 2.314 26 K HA 0.032 4.352 4.320 0.000 0.000 0.198 26 K C 1.722 178.344 176.600 0.036 0.000 1.045 26 K CA 0.119 56.402 56.287 -0.007 0.000 0.988 26 K CB 0.187 32.678 32.500 -0.015 0.000 0.783 26 K HN 0.071 nan 8.250 nan 0.000 0.484 27 L N 0.564 121.785 121.223 -0.004 0.000 2.049 27 L HA -0.103 4.237 4.340 0.000 0.000 0.203 27 L C 2.189 179.105 176.870 0.076 0.000 1.074 27 L CA 1.267 56.114 54.840 0.013 0.000 0.749 27 L CB -0.702 41.338 42.059 -0.032 0.000 0.907 27 L HN -0.134 nan 8.230 nan 0.000 0.439 28 V N 0.019 119.956 119.914 0.039 0.000 2.282 28 V HA -0.371 3.749 4.120 0.000 0.000 0.249 28 V C 2.721 178.869 176.094 0.090 0.000 1.057 28 V CA 1.872 64.205 62.300 0.055 0.000 1.032 28 V CB -1.236 30.600 31.823 0.021 0.000 0.645 28 V HN 0.515 nan 8.190 nan 0.000 0.447 29 A N -0.386 122.487 122.820 0.088 0.000 1.858 29 A HA -0.282 4.038 4.320 0.000 0.000 0.216 29 A C 2.152 179.794 177.584 0.097 0.000 1.190 29 A CA 1.919 54.012 52.037 0.092 0.000 0.617 29 A CB -0.945 18.099 19.000 0.074 0.000 0.827 29 A HN 0.759 nan 8.150 nan 0.000 0.443 30 W N 1.229 122.504 121.300 -0.043 0.000 2.364 30 W HA -0.136 4.524 4.660 0.000 0.000 0.281 30 W C 1.856 178.347 176.519 -0.046 0.000 1.219 30 W CA 1.679 58.994 57.345 -0.050 0.000 1.220 30 W CB -0.777 28.657 29.460 -0.043 0.000 1.127 30 W HN 0.315 nan 8.180 nan 0.000 0.556 31 G N 1.632 110.590 108.800 0.264 0.000 2.524 31 G HA2 -0.296 3.664 3.960 0.000 0.000 0.215 31 G HA3 -0.296 3.664 3.960 0.000 0.000 0.215 31 G C 1.492 176.419 174.900 0.045 0.000 1.239 31 G CA 1.323 46.524 45.100 0.168 0.000 0.798 31 G HN 0.398 nan 8.290 nan 0.000 0.557 32 R N 0.832 121.354 120.500 0.035 0.000 2.328 32 R HA 0.217 4.557 4.340 0.000 0.000 0.206 32 R C 1.967 178.194 176.300 -0.122 0.000 0.990 32 R CA 0.958 57.061 56.100 0.004 0.000 1.085 32 R CB -0.196 30.167 30.300 0.105 0.000 0.998 32 R HN 0.335 nan 8.270 nan 0.000 0.484 33 S N 0.981 116.573 115.700 -0.180 0.000 2.481 33 S HA -0.027 4.443 4.470 0.000 0.000 0.231 33 S C 0.692 175.106 174.600 -0.311 0.000 0.996 33 S CA 0.904 58.911 58.200 -0.322 0.000 0.942 33 S CB 0.025 62.980 63.200 -0.408 0.000 0.768 33 S HN 0.501 nan 8.310 nan 0.000 0.520 34 N N 0.342 118.909 118.700 -0.222 0.000 2.193 34 N HA 0.157 4.897 4.740 0.000 0.000 0.210 34 N C 0.786 176.244 175.510 -0.087 0.000 1.215 34 N CA 0.593 53.544 53.050 -0.166 0.000 0.901 34 N CB 0.810 39.202 38.487 -0.159 0.000 1.060 34 N HN 0.416 nan 8.380 nan 0.000 0.508 35 S N 0.238 115.900 115.700 -0.064 0.000 2.622 35 S HA 0.277 4.747 4.470 0.000 0.000 0.236 35 S C 0.142 174.758 174.600 0.026 0.000 0.956 35 S CA -0.533 57.649 58.200 -0.030 0.000 0.971 35 S CB -0.663 62.524 63.200 -0.021 0.000 0.782 35 S HN 0.088 nan 8.310 nan 0.000 0.468 36 L N 2.278 123.504 121.223 0.005 0.000 2.462 36 L HA 0.221 4.561 4.340 0.000 0.000 0.272 36 L C 0.030 177.048 176.870 0.247 0.000 1.166 36 L CA -0.079 54.792 54.840 0.053 0.000 0.880 36 L CB 0.308 42.310 42.059 -0.094 0.000 1.142 36 L HN 0.570 nan 8.230 nan 0.000 0.473 37 W N 7.210 128.512 121.300 0.005 0.000 2.406 37 W HA 0.315 4.975 4.660 0.000 0.000 0.308 37 W C -2.331 174.203 176.519 0.025 0.000 0.965 37 W CA -2.258 55.094 57.345 0.012 0.000 1.589 37 W CB 1.634 31.106 29.460 0.020 0.000 1.417 37 W HN 0.313 nan 8.180 nan 0.000 0.415 38 P HA 0.002 nan 4.420 nan 0.000 0.265 38 P C -0.579 176.515 177.300 -0.343 0.000 1.193 38 P CA 0.554 63.551 63.100 -0.171 0.000 0.765 38 P CB 1.096 32.708 31.700 -0.147 0.000 0.823 39 A N 2.402 125.115 122.820 -0.180 0.000 2.664 39 A HA 0.412 4.732 4.320 0.000 0.000 0.338 39 A C 0.391 177.953 177.584 -0.037 0.000 1.280 39 A CA -0.465 51.477 52.037 -0.159 0.000 0.809 39 A CB -0.199 18.742 19.000 -0.098 0.000 1.114 39 A HN 0.465 nan 8.150 nan 0.000 0.479 40 T N 0.243 114.766 114.554 -0.051 0.000 2.937 40 T HA 0.272 4.622 4.350 0.000 0.000 0.316 40 T C -0.413 174.363 174.700 0.127 0.000 1.079 40 T CA 0.716 62.830 62.100 0.023 0.000 1.131 40 T CB -0.045 68.809 68.868 -0.023 0.000 1.000 40 T HN 0.794 nan 8.240 nan 0.000 0.549 41 F N 3.960 123.893 119.950 -0.029 0.000 2.646 41 F HA 0.511 5.038 4.527 0.000 0.000 0.336 41 F C 0.509 176.301 175.800 -0.015 0.000 1.437 41 F CA -0.813 57.178 58.000 -0.016 0.000 1.142 41 F CB 0.199 39.200 39.000 0.002 0.000 1.530 41 F HN 0.838 nan 8.300 nan 0.000 0.591 42 G N 2.701 111.394 108.800 -0.179 0.000 2.432 42 G HA2 0.335 4.295 3.960 0.000 0.000 0.239 42 G HA3 0.335 4.295 3.960 0.000 0.000 0.239 42 G C 0.127 174.860 174.900 -0.279 0.000 1.291 42 G CA -0.140 44.858 45.100 -0.170 0.000 0.863 42 G HN 0.593 nan 8.290 nan 0.000 0.560 43 L N 1.419 122.545 121.223 -0.161 0.000 3.517 43 L HA 0.552 4.892 4.340 0.000 0.000 0.192 43 L C 1.732 178.541 176.870 -0.102 0.000 1.303 43 L CA 0.098 54.847 54.840 -0.151 0.000 1.685 43 L CB -0.614 41.392 42.059 -0.089 0.000 1.877 43 L HN 0.609 nan 8.230 nan 0.000 0.882 44 A N -0.472 122.307 122.820 -0.068 0.000 3.369 44 A HA 0.164 4.484 4.320 0.000 0.000 0.186 44 A C 1.747 179.313 177.584 -0.030 0.000 1.849 44 A CA 0.374 52.378 52.037 -0.055 0.000 0.881 44 A CB -0.656 18.308 19.000 -0.060 0.000 1.850 44 A HN 0.657 nan 8.150 nan 0.000 0.656 45 C N -1.139 118.154 119.300 -0.012 0.000 2.393 45 C HA -0.277 4.183 4.460 0.000 0.000 0.275 45 C C 2.582 177.574 174.990 0.004 0.000 1.170 45 C CA 0.714 59.733 59.018 0.002 0.000 1.827 45 C CB -2.486 25.267 27.740 0.022 0.000 2.131 45 C HN 0.654 nan 8.230 nan 0.000 0.474 46 C N 1.398 120.704 119.300 0.010 0.000 2.413 46 C HA 0.008 4.468 4.460 0.000 0.000 0.277 46 C C 3.351 178.340 174.990 -0.001 0.000 1.265 46 C CA 1.252 60.278 59.018 0.014 0.000 1.752 46 C CB -1.631 26.125 27.740 0.028 0.000 1.998 46 C HN 0.765 nan 8.230 nan 0.000 0.489 47 A N 0.348 123.157 122.820 -0.018 0.000 1.948 47 A HA -0.177 4.143 4.320 0.000 0.000 0.220 47 A C 1.915 179.482 177.584 -0.027 0.000 1.177 47 A CA 1.891 53.908 52.037 -0.034 0.000 0.636 47 A CB -0.550 18.412 19.000 -0.062 0.000 0.815 47 A HN 0.660 nan 8.150 nan 0.000 0.449 48 I N -1.470 119.088 120.570 -0.021 0.000 2.716 48 I HA -0.070 4.100 4.170 0.000 0.000 0.259 48 I C 2.230 178.342 176.117 -0.009 0.000 1.172 48 I CA 1.157 62.447 61.300 -0.017 0.000 1.478 48 I CB -0.106 37.886 38.000 -0.014 0.000 1.104 48 I HN 0.259 nan 8.210 nan 0.000 0.439 49 E N 0.948 121.146 120.200 -0.004 0.000 2.435 49 E HA -0.090 4.260 4.350 0.000 0.000 0.195 49 E C 2.049 178.650 176.600 0.001 0.000 1.029 49 E CA 0.711 57.111 56.400 0.001 0.000 0.865 49 E CB 0.028 29.733 29.700 0.007 0.000 0.833 49 E HN 0.327 nan 8.360 nan 0.000 0.510 50 M N -0.741 118.858 119.600 -0.003 0.000 2.435 50 M HA 0.106 4.586 4.480 0.000 0.000 0.265 50 M C 0.792 177.085 176.300 -0.012 0.000 1.104 50 M CA 0.582 55.880 55.300 -0.005 0.000 1.140 50 M CB 0.257 32.854 32.600 -0.006 0.000 1.372 50 M HN 0.100 nan 8.290 nan 0.000 0.456 51 M N 0.015 119.607 119.600 -0.015 0.000 2.726 51 M HA 0.083 4.563 4.480 0.000 0.000 0.211 51 M C 0.852 177.146 176.300 -0.010 0.000 1.190 51 M CA 0.042 55.333 55.300 -0.016 0.000 1.000 51 M CB -0.195 32.393 32.600 -0.020 0.000 1.790 51 M HN 0.284 nan 8.290 nan 0.000 0.467 52 A N -0.833 121.984 122.820 -0.006 0.000 2.427 52 A HA 0.136 4.456 4.320 0.000 0.000 0.225 52 A C 1.807 179.391 177.584 0.000 0.000 1.257 52 A CA 0.334 52.370 52.037 -0.002 0.000 0.985 52 A CB 0.151 19.151 19.000 -0.000 0.000 1.136 52 A HN 0.454 nan 8.150 nan 0.000 0.538 53 S N -1.513 114.186 115.700 -0.001 0.000 2.497 53 S HA -0.015 4.455 4.470 0.000 0.000 0.221 53 S C 1.524 176.123 174.600 -0.002 0.000 1.037 53 S CA 1.255 59.456 58.200 0.001 0.000 0.920 53 S CB -0.475 62.727 63.200 0.003 0.000 0.800 53 S HN 0.206 nan 8.310 nan 0.000 0.505 54 T N 2.282 116.830 114.554 -0.010 0.000 2.904 54 T HA 0.040 4.390 4.350 0.000 0.000 0.267 54 T C 0.872 175.571 174.700 -0.002 0.000 1.059 54 T CA 1.378 63.469 62.100 -0.015 0.000 1.137 54 T CB -0.401 68.449 68.868 -0.031 0.000 0.879 54 T HN 0.345 nan 8.240 nan 0.000 0.467 55 D N 0.840 121.239 120.400 -0.001 0.000 2.347 55 D HA 0.245 4.885 4.640 0.000 0.000 0.213 55 D C 1.948 178.253 176.300 0.008 0.000 0.985 55 D CA 0.239 54.241 54.000 0.004 0.000 0.879 55 D CB -0.051 40.750 40.800 0.001 0.000 0.919 55 D HN 0.393 nan 8.370 nan 0.000 0.526 56 A N 0.474 123.299 122.820 0.008 0.000 2.030 56 A HA 0.089 4.409 4.320 0.000 0.000 0.215 56 A C 1.341 178.934 177.584 0.014 0.000 1.164 56 A CA 0.296 52.339 52.037 0.010 0.000 0.697 56 A CB 0.072 19.078 19.000 0.009 0.000 0.827 56 A HN 0.215 nan 8.150 nan 0.000 0.457 75 A N 2.654 125.625 122.820 0.253 0.000 2.414 75 A HA 0.802 5.122 4.320 0.000 0.000 0.306 75 A C -1.059 176.615 177.584 0.150 0.000 1.054 75 A CA -0.620 51.594 52.037 0.295 0.000 0.724 75 A CB 1.117 20.168 19.000 0.084 0.000 1.267 75 A HN 0.607 nan 8.150 nan 0.000 0.418 76 D N 0.113 120.636 120.400 0.205 0.000 2.252 76 D HA 0.493 5.133 4.640 0.000 0.000 0.245 76 D C -0.337 176.095 176.300 0.220 0.000 1.009 76 D CA -0.565 53.551 54.000 0.194 0.000 0.870 76 D CB 1.597 42.592 40.800 0.325 0.000 1.251 76 D HN 1.004 nan 8.370 nan 0.000 0.460 77 V N 0.422 120.475 119.914 0.231 0.000 5.592 77 V HA -0.202 3.918 4.120 0.000 0.000 0.366 77 V C 0.181 176.335 176.094 0.100 0.000 0.528 77 V CA 0.330 62.757 62.300 0.211 0.000 1.340 77 V CB -2.109 29.812 31.823 0.163 0.000 1.573 77 V HN 0.879 nan 8.190 nan 0.000 0.537 78 M N 2.525 122.182 119.600 0.094 0.000 2.188 78 M HA 0.664 5.144 4.480 0.000 0.000 0.354 78 M C -0.264 176.075 176.300 0.066 0.000 1.342 78 M CA 0.503 55.840 55.300 0.062 0.000 1.117 78 M CB 0.737 33.362 32.600 0.042 0.000 1.670 78 M HN 0.334 nan 8.290 nan 0.000 0.466 79 I N 4.975 125.582 120.570 0.063 0.000 2.304 79 I HA 0.285 4.455 4.170 0.000 0.000 0.291 79 I C -0.637 175.552 176.117 0.120 0.000 1.018 79 I CA -1.047 60.292 61.300 0.065 0.000 1.260 79 I CB 1.264 39.287 38.000 0.038 0.000 1.390 79 I HN 0.564 nan 8.210 nan 0.000 0.475 80 V N 6.235 126.213 119.914 0.106 0.000 2.389 80 V HA 0.386 4.506 4.120 0.000 0.000 0.264 80 V C 0.664 176.838 176.094 0.134 0.000 1.049 80 V CA -0.334 62.071 62.300 0.175 0.000 0.932 80 V CB 0.927 32.812 31.823 0.104 0.000 1.011 80 V HN 0.854 nan 8.190 nan 0.000 0.475 81 A N 4.414 127.316 122.820 0.135 0.000 2.842 81 A HA 0.871 5.192 4.320 0.000 0.000 0.339 81 A C 0.388 177.999 177.584 0.045 0.000 1.177 81 A CA 0.209 52.289 52.037 0.071 0.000 0.797 81 A CB 0.325 19.351 19.000 0.043 0.000 1.094 81 A HN 1.544 nan 8.150 nan 0.000 0.474 82 G N 1.305 110.140 108.800 0.057 0.000 2.359 82 G HA2 0.276 4.236 3.960 0.000 0.000 0.314 82 G HA3 0.276 4.236 3.960 0.000 0.000 0.314 82 G C -0.841 174.085 174.900 0.043 0.000 1.364 82 G CA -1.191 43.930 45.100 0.036 0.000 0.978 82 G HN 1.007 nan 8.290 nan 0.000 0.615 83 R N 0.621 121.130 120.500 0.015 0.000 2.473 83 R HA 0.137 4.477 4.340 0.000 0.000 0.315 83 R C -0.065 176.228 176.300 -0.012 0.000 0.972 83 R CA -0.365 55.731 56.100 -0.006 0.000 1.047 83 R CB 0.540 30.777 30.300 -0.106 0.000 0.932 83 R HN 0.481 nan 8.270 nan 0.000 0.411 84 L N 3.385 124.621 121.223 0.021 0.000 2.295 84 L HA 0.088 4.429 4.340 0.000 0.000 0.288 84 L C 0.242 177.108 176.870 -0.006 0.000 1.079 84 L CA 0.298 55.158 54.840 0.035 0.000 0.830 84 L CB 1.142 43.237 42.059 0.060 0.000 1.200 84 L HN 0.811 nan 8.230 nan 0.000 0.438 85 S N 4.140 119.826 115.700 -0.025 0.000 2.589 85 S HA 0.089 4.559 4.470 0.000 0.000 0.265 85 S C 1.274 175.857 174.600 -0.029 0.000 1.342 85 S CA -0.106 58.062 58.200 -0.053 0.000 1.005 85 S CB 0.843 64.007 63.200 -0.061 0.000 0.909 85 S HN 0.749 nan 8.310 nan 0.000 0.555 86 K N 1.503 121.878 120.400 -0.042 0.000 2.155 86 K HA -0.047 4.273 4.320 0.000 0.000 0.203 86 K C 2.086 178.682 176.600 -0.007 0.000 1.052 86 K CA 0.899 57.173 56.287 -0.021 0.000 0.948 86 K CB -0.108 32.378 32.500 -0.022 0.000 0.728 86 K HN 0.576 nan 8.250 nan 0.000 0.448 87 K N 0.831 121.225 120.400 -0.010 0.000 2.062 87 K HA -0.117 4.203 4.320 0.000 0.000 0.205 87 K C 2.094 178.702 176.600 0.013 0.000 1.051 87 K CA 1.025 57.313 56.287 0.002 0.000 0.941 87 K CB 0.014 32.513 32.500 -0.003 0.000 0.719 87 K HN -0.062 nan 8.250 nan 0.000 0.440 88 M N 0.683 120.292 119.600 0.015 0.000 2.476 88 M HA 0.054 4.534 4.480 0.000 0.000 0.262 88 M C 1.590 177.934 176.300 0.074 0.000 1.079 88 M CA 1.120 56.448 55.300 0.048 0.000 1.104 88 M CB -0.140 32.485 32.600 0.042 0.000 1.409 88 M HN 0.197 nan 8.290 nan 0.000 0.467 89 A N 1.589 124.433 122.820 0.039 0.000 1.858 89 A HA -0.057 4.263 4.320 0.000 0.000 0.216 89 A C -0.206 177.384 177.584 0.012 0.000 1.190 89 A CA 1.669 53.719 52.037 0.022 0.000 0.617 89 A CB -2.318 16.680 19.000 -0.003 0.000 0.827 89 A HN 0.507 nan 8.150 nan 0.000 0.443 90 P HA -0.109 nan 4.420 nan 0.000 0.219 90 P C 1.623 178.941 177.300 0.030 0.000 1.146 90 P CA 1.424 64.532 63.100 0.013 0.000 0.808 90 P CB -0.237 31.472 31.700 0.016 0.000 0.779 91 V N 0.856 120.802 119.914 0.054 0.000 2.223 91 V HA -0.233 3.887 4.120 0.000 0.000 0.244 91 V C 2.827 178.967 176.094 0.076 0.000 1.045 91 V CA 2.211 64.561 62.300 0.084 0.000 1.000 91 V CB -1.198 30.701 31.823 0.127 0.000 0.635 91 V HN 0.070 nan 8.190 nan 0.000 0.445 92 M N -0.380 119.263 119.600 0.073 0.000 2.337 92 M HA -0.247 4.233 4.480 0.000 0.000 0.261 92 M C 2.219 178.448 176.300 -0.119 0.000 1.067 92 M CA 1.739 56.938 55.300 -0.169 0.000 1.074 92 M CB -0.222 32.193 32.600 -0.309 0.000 1.395 92 M HN 0.221 nan 8.290 nan 0.000 0.431 93 R N 0.853 121.330 120.500 -0.038 0.000 2.082 93 R HA -0.109 4.231 4.340 0.000 0.000 0.234 93 R C 1.956 178.319 176.300 0.104 0.000 1.136 93 R CA 2.176 58.277 56.100 0.001 0.000 0.935 93 R CB -0.774 29.521 30.300 -0.008 0.000 0.842 93 R HN 0.397 nan 8.270 nan 0.000 0.430 94 R N -0.647 119.897 120.500 0.072 0.000 2.081 94 R HA -0.068 4.272 4.340 0.000 0.000 0.235 94 R C 2.260 178.601 176.300 0.068 0.000 1.131 94 R CA 1.518 57.662 56.100 0.075 0.000 0.960 94 R CB -0.552 29.779 30.300 0.052 0.000 0.856 94 R HN 0.065 nan 8.270 nan 0.000 0.436 95 V N -0.249 119.694 119.914 0.049 0.000 2.324 95 V HA -0.287 3.833 4.120 0.000 0.000 0.250 95 V C 1.797 177.905 176.094 0.023 0.000 1.060 95 V CA 2.015 64.328 62.300 0.021 0.000 1.042 95 V CB -0.450 31.348 31.823 -0.040 0.000 0.650 95 V HN 0.522 nan 8.190 nan 0.000 0.450 96 W N 0.862 122.075 121.300 -0.146 0.000 2.444 96 W HA -0.084 4.576 4.660 0.000 0.000 0.308 96 W C 2.413 178.876 176.519 -0.094 0.000 1.183 96 W CA 1.598 58.861 57.345 -0.137 0.000 1.340 96 W CB -0.140 29.224 29.460 -0.161 0.000 1.138 96 W HN 0.231 nan 8.180 nan 0.000 0.510 97 E N 0.078 120.373 120.200 0.158 0.000 2.049 97 E HA -0.305 4.045 4.350 0.000 0.000 0.198 97 E C 1.277 177.754 176.600 -0.204 0.000 1.007 97 E CA 1.568 57.929 56.400 -0.064 0.000 0.809 97 E CB -0.555 29.225 29.700 0.133 0.000 0.749 97 E HN 0.394 nan 8.360 nan 0.000 0.450 98 Q N 0.323 120.061 119.800 -0.104 0.000 2.903 98 Q HA 0.180 4.520 4.340 0.000 0.000 0.295 98 Q C -0.262 175.661 176.000 -0.127 0.000 1.157 98 Q CA 0.088 55.834 55.803 -0.096 0.000 0.930 98 Q CB -0.052 28.664 28.738 -0.038 0.000 1.571 98 Q HN 0.222 nan 8.270 nan 0.000 0.440 99 M N 0.764 120.232 119.600 -0.220 0.000 2.727 99 M HA 0.498 4.978 4.480 0.000 0.000 0.300 99 M C -2.172 173.999 176.300 -0.215 0.000 1.246 99 M CA -2.431 52.737 55.300 -0.220 0.000 0.835 99 M CB 1.929 34.324 32.600 -0.341 0.000 1.755 99 M HN 0.064 nan 8.290 nan 0.000 0.473 100 P HA 0.007 nan 4.420 nan 0.000 0.291 100 P C -0.689 176.479 177.300 -0.219 0.000 1.287 100 P CA 0.208 63.224 63.100 -0.140 0.000 0.767 100 P CB 0.613 32.268 31.700 -0.075 0.000 1.290 101 D N -1.414 118.870 120.400 -0.194 0.000 2.725 101 D HA 0.093 4.733 4.640 0.000 0.000 0.269 101 D C -1.569 174.534 176.300 -0.329 0.000 1.018 101 D CA 0.243 54.093 54.000 -0.250 0.000 0.956 101 D CB -1.038 39.653 40.800 -0.181 0.000 1.141 101 D HN 0.210 nan 8.370 nan 0.000 0.478 102 P HA 0.065 nan 4.420 nan 0.000 0.263 102 P C -0.785 176.029 177.300 -0.810 0.000 1.276 102 P CA 0.575 63.379 63.100 -0.493 0.000 0.986 102 P CB -0.034 31.558 31.700 -0.179 0.000 1.105 103 K N 2.228 121.951 120.400 -1.128 0.000 2.508 103 K HA 0.595 4.916 4.320 0.000 0.000 0.260 103 K C -1.512 174.599 176.600 -0.814 0.000 0.949 103 K CA -0.954 54.874 56.287 -0.766 0.000 0.834 103 K CB 2.122 34.369 32.500 -0.421 0.000 1.365 103 K HN 0.212 nan 8.250 nan 0.000 0.437 104 W N 1.202 122.507 121.300 0.008 0.000 3.033 104 W HA 0.472 5.132 4.660 0.000 0.000 0.336 104 W C -1.140 175.413 176.519 0.056 0.000 1.173 104 W CA -1.038 56.327 57.345 0.033 0.000 1.185 104 W CB 2.277 31.736 29.460 -0.002 0.000 1.425 104 W HN 0.207 nan 8.180 nan 0.000 0.536 105 V N 3.830 123.892 119.914 0.247 0.000 2.495 105 V HA 0.447 4.568 4.120 0.000 0.000 0.298 105 V C 0.036 176.158 176.094 0.047 0.000 1.031 105 V CA -0.791 61.589 62.300 0.133 0.000 0.871 105 V CB 1.878 33.742 31.823 0.069 0.000 0.988 105 V HN 0.306 nan 8.190 nan 0.000 0.432 106 I N 3.736 124.324 120.570 0.030 0.000 2.392 106 I HA 0.462 4.632 4.170 0.000 0.000 0.295 106 I C 0.326 176.429 176.117 -0.024 0.000 0.985 106 I CA -0.204 61.088 61.300 -0.012 0.000 1.221 106 I CB 2.074 40.078 38.000 0.008 0.000 1.366 106 I HN 0.707 nan 8.210 nan 0.000 0.467 107 S N 6.813 122.479 115.700 -0.058 0.000 2.437 107 S HA 0.582 5.052 4.470 0.000 0.000 0.305 107 S C -0.645 173.991 174.600 0.059 0.000 1.109 107 S CA -0.783 57.414 58.200 -0.005 0.000 1.099 107 S CB 1.467 64.649 63.200 -0.029 0.000 1.004 107 S HN 0.603 nan 8.310 nan 0.000 0.475 108 M N 5.387 125.028 119.600 0.069 0.000 2.061 108 M HA 0.607 5.087 4.480 0.000 0.000 0.346 108 M C 0.369 176.716 176.300 0.079 0.000 1.112 108 M CA 1.150 56.492 55.300 0.070 0.000 1.021 108 M CB 0.080 32.716 32.600 0.059 0.000 1.530 108 M HN 1.378 nan 8.290 nan 0.000 0.437 109 G N 3.107 111.956 108.800 0.082 0.000 2.855 109 G HA2 -0.099 3.861 3.960 0.000 0.000 0.352 109 G HA3 -0.099 3.861 3.960 0.000 0.000 0.352 109 G C 0.383 175.333 174.900 0.084 0.000 1.415 109 G CA -0.218 44.927 45.100 0.074 0.000 0.871 109 G HN 1.451 nan 8.290 nan 0.000 0.543 110 A N -0.953 121.907 122.820 0.067 0.000 1.892 110 A HA -0.134 4.186 4.320 0.000 0.000 0.218 110 A C 2.785 180.420 177.584 0.085 0.000 1.188 110 A CA 3.252 55.325 52.037 0.059 0.000 0.631 110 A CB -1.049 17.967 19.000 0.027 0.000 0.822 110 A HN 1.655 nan 8.150 nan 0.000 0.447 111 C N -1.292 118.077 119.300 0.115 0.000 2.422 111 C HA 0.145 4.605 4.460 0.000 0.000 0.279 111 C C 3.222 178.276 174.990 0.107 0.000 1.305 111 C CA 0.660 59.762 59.018 0.140 0.000 1.757 111 C CB -1.420 26.419 27.740 0.166 0.000 1.962 111 C HN 0.707 nan 8.230 nan 0.000 0.499 112 A N 0.591 123.474 122.820 0.104 0.000 1.850 112 A HA -0.016 4.304 4.320 0.000 0.000 0.212 112 A C 2.221 179.889 177.584 0.140 0.000 1.208 112 A CA 1.720 53.819 52.037 0.103 0.000 0.609 112 A CB -0.922 18.136 19.000 0.096 0.000 0.860 112 A HN 0.486 nan 8.150 nan 0.000 0.448 113 S N 0.589 116.398 115.700 0.182 0.000 2.414 113 S HA -0.114 4.356 4.470 0.000 0.000 0.225 113 S C 1.501 176.184 174.600 0.139 0.000 1.041 113 S CA 1.556 59.918 58.200 0.270 0.000 1.114 113 S CB -0.580 62.751 63.200 0.218 0.000 1.064 113 S HN 0.796 nan 8.310 nan 0.000 0.420 114 S N 0.201 115.939 115.700 0.063 0.000 2.677 114 S HA 0.618 5.088 4.470 0.000 0.000 0.290 114 S C 1.309 175.943 174.600 0.056 0.000 1.124 114 S CA -0.316 57.903 58.200 0.031 0.000 1.017 114 S CB 0.553 63.749 63.200 -0.007 0.000 1.215 114 S HN 0.404 nan 8.310 nan 0.000 0.524 115 G N -0.747 108.081 108.800 0.047 0.000 2.776 115 G HA2 0.432 4.393 3.960 0.000 0.000 0.209 115 G HA3 0.432 4.393 3.960 0.000 0.000 0.209 115 G C 0.927 175.892 174.900 0.109 0.000 1.145 115 G CA 0.174 45.317 45.100 0.072 0.000 0.791 115 G HN 1.451 nan 8.290 nan 0.000 0.530 116 G N 0.427 109.265 108.800 0.064 0.000 2.601 116 G HA2 -0.301 3.659 3.960 0.000 0.000 0.252 116 G HA3 -0.301 3.659 3.960 0.000 0.000 0.252 116 G C 1.102 175.953 174.900 -0.082 0.000 1.294 116 G CA 0.533 45.649 45.100 0.027 0.000 0.912 116 G HN 0.985 nan 8.290 nan 0.000 0.574 117 M N -1.150 118.275 119.600 -0.293 0.000 2.686 117 M HA 0.415 4.895 4.480 0.000 0.000 0.246 117 M C 0.206 176.227 176.300 -0.466 0.000 1.096 117 M CA 1.211 56.250 55.300 -0.435 0.000 1.076 117 M CB -0.081 32.152 32.600 -0.612 0.000 1.504 117 M HN 0.266 nan 8.290 nan 0.000 0.524 118 F N 2.051 121.995 119.950 -0.010 0.000 2.329 118 F HA 0.397 4.925 4.527 0.000 0.000 0.362 118 F C 0.036 175.824 175.800 -0.020 0.000 1.113 118 F CA -1.070 56.919 58.000 -0.018 0.000 1.212 118 F CB -0.124 38.857 39.000 -0.032 0.000 1.509 118 F HN 0.145 nan 8.300 nan 0.000 0.546 119 N N 4.232 123.001 118.700 0.116 0.000 2.699 119 N HA 0.242 4.983 4.740 0.000 0.000 0.232 119 N C -1.138 174.425 175.510 0.088 0.000 1.027 119 N CA -0.065 53.030 53.050 0.075 0.000 0.920 119 N CB 0.168 38.677 38.487 0.037 0.000 1.148 119 N HN 0.724 nan 8.380 nan 0.000 0.509 120 N N 0.139 118.887 118.700 0.081 0.000 3.373 120 N HA 0.016 4.756 4.740 0.000 0.000 0.275 120 N C 0.437 175.989 175.510 0.071 0.000 1.489 120 N CA -0.698 52.423 53.050 0.119 0.000 0.872 120 N CB -0.041 38.532 38.487 0.143 0.000 1.555 120 N HN 0.054 nan 8.380 nan 0.000 0.500 121 Y N -2.444 117.873 120.300 0.028 0.000 2.384 121 Y HA 0.291 4.841 4.550 0.000 0.000 0.289 121 Y C 1.501 177.408 175.900 0.013 0.000 1.152 121 Y CA 1.112 59.222 58.100 0.017 0.000 1.258 121 Y CB -0.857 37.610 38.460 0.012 0.000 0.979 121 Y HN 0.656 nan 8.280 nan 0.000 0.549 122 A N 0.361 122.747 122.820 -0.724 0.000 2.303 122 A HA 0.404 4.724 4.320 0.000 0.000 0.217 122 A C 0.541 177.969 177.584 -0.261 0.000 1.205 122 A CA -0.150 51.550 52.037 -0.561 0.000 0.875 122 A CB -0.051 18.459 19.000 -0.817 0.000 0.910 122 A HN 0.352 nan 8.150 nan 0.000 0.501 123 I N 0.852 121.318 120.570 -0.173 0.000 2.498 123 I HA 0.252 4.422 4.170 0.000 0.000 0.290 123 I C -0.752 175.348 176.117 -0.029 0.000 1.032 123 I CA -0.948 60.300 61.300 -0.087 0.000 1.073 123 I CB 2.296 40.260 38.000 -0.061 0.000 1.251 123 I HN -0.208 nan 8.210 nan 0.000 0.426 124 V N 6.186 126.091 119.914 -0.016 0.000 2.585 124 V HA -0.021 4.099 4.120 0.000 0.000 0.296 124 V C 1.066 177.172 176.094 0.020 0.000 1.035 124 V CA -0.070 62.231 62.300 0.001 0.000 1.084 124 V CB 0.754 32.576 31.823 -0.002 0.000 0.953 124 V HN 0.738 nan 8.190 nan 0.000 0.483 125 Q N 2.971 122.784 119.800 0.021 0.000 2.365 125 Q HA 0.170 4.511 4.340 0.000 0.000 0.203 125 Q C 0.233 176.255 176.000 0.037 0.000 0.929 125 Q CA 0.174 55.995 55.803 0.031 0.000 0.948 125 Q CB 0.045 28.796 28.738 0.023 0.000 1.043 125 Q HN 0.789 nan 8.270 nan 0.000 0.505 126 N N -1.029 117.697 118.700 0.044 0.000 5.024 126 N HA -0.065 4.676 4.740 0.000 0.000 0.160 126 N C 0.154 175.694 175.510 0.050 0.000 1.071 126 N CA 0.007 53.102 53.050 0.075 0.000 1.071 126 N CB 0.383 38.918 38.487 0.080 0.000 1.562 126 N HN -0.249 nan 8.380 nan 0.000 0.985 127 V N 2.087 122.029 119.914 0.048 0.000 2.828 127 V HA -0.184 3.936 4.120 0.000 0.000 0.260 127 V C 1.730 177.782 176.094 -0.069 0.000 1.101 127 V CA 2.102 64.391 62.300 -0.018 0.000 1.123 127 V CB -0.603 31.205 31.823 -0.024 0.000 0.704 127 V HN 0.743 nan 8.190 nan 0.000 0.493 128 D N -0.278 120.113 120.400 -0.015 0.000 2.378 128 D HA -0.113 4.527 4.640 0.000 0.000 0.222 128 D C 2.113 178.377 176.300 -0.061 0.000 0.980 128 D CA 0.879 54.854 54.000 -0.042 0.000 0.907 128 D CB 0.031 40.877 40.800 0.078 0.000 0.899 128 D HN 0.370 nan 8.370 nan 0.000 0.527 129 S N -1.104 114.567 115.700 -0.049 0.000 2.423 129 S HA -0.098 4.372 4.470 0.000 0.000 0.231 129 S C 1.844 176.384 174.600 -0.101 0.000 1.014 129 S CA 1.121 59.288 58.200 -0.055 0.000 0.965 129 S CB 0.288 63.468 63.200 -0.033 0.000 0.785 129 S HN 0.446 nan 8.310 nan 0.000 0.495 130 V N -1.814 118.008 119.914 -0.153 0.000 3.371 130 V HA 0.492 4.612 4.120 0.000 0.000 0.246 130 V C 0.340 176.193 176.094 -0.401 0.000 1.303 130 V CA 0.083 62.253 62.300 -0.218 0.000 1.156 130 V CB 0.221 31.938 31.823 -0.176 0.000 0.929 130 V HN 0.259 nan 8.190 nan 0.000 0.459 131 V N -2.732 116.915 119.914 -0.444 0.000 2.808 131 V HA 0.751 4.871 4.120 0.000 0.000 0.308 131 V C -3.290 172.534 176.094 -0.451 0.000 1.099 131 V CA -2.530 59.326 62.300 -0.740 0.000 0.920 131 V CB 1.644 32.869 31.823 -0.997 0.000 1.014 131 V HN 0.137 nan 8.190 nan 0.000 0.425 132 P HA 0.151 nan 4.420 nan 0.000 0.259 132 P C -0.202 177.028 177.300 -0.117 0.000 1.211 132 P CA 0.334 63.338 63.100 -0.159 0.000 0.810 132 P CB 0.405 32.080 31.700 -0.043 0.000 0.815 133 V N 4.386 124.202 119.914 -0.163 0.000 2.455 133 V HA 0.044 4.164 4.120 0.000 0.000 0.273 133 V C 1.284 177.254 176.094 -0.207 0.000 1.045 133 V CA 0.381 62.518 62.300 -0.272 0.000 0.976 133 V CB 0.979 32.427 31.823 -0.624 0.000 0.993 133 V HN 0.511 nan 8.190 nan 0.000 0.475 134 D N 2.763 123.103 120.400 -0.099 0.000 2.197 134 D HA 0.070 4.710 4.640 0.000 0.000 0.212 134 D C 0.321 176.600 176.300 -0.035 0.000 0.963 134 D CA 1.230 55.238 54.000 0.013 0.000 0.864 134 D CB 0.919 41.828 40.800 0.182 0.000 1.009 134 D HN 0.374 nan 8.370 nan 0.000 0.479 135 V N 0.419 120.273 119.914 -0.100 0.000 2.823 135 V HA 0.301 4.421 4.120 0.000 0.000 0.312 135 V C -1.231 174.780 176.094 -0.138 0.000 1.072 135 V CA -0.790 61.476 62.300 -0.056 0.000 0.937 135 V CB 2.132 33.948 31.823 -0.010 0.000 1.013 135 V HN -0.019 nan 8.190 nan 0.000 0.430 136 Y N 1.971 122.297 120.300 0.044 0.000 2.364 136 Y HA 0.641 5.191 4.550 0.000 0.000 0.340 136 Y C -0.091 175.839 175.900 0.050 0.000 0.975 136 Y CA -0.735 57.391 58.100 0.042 0.000 1.089 136 Y CB 2.175 40.656 38.460 0.036 0.000 1.192 136 Y HN 0.369 nan 8.280 nan 0.000 0.454 137 V N 7.220 127.251 119.914 0.194 0.000 2.304 137 V HA 0.466 4.587 4.120 0.000 0.000 0.278 137 V C -2.338 173.821 176.094 0.109 0.000 1.018 137 V CA -2.659 59.724 62.300 0.139 0.000 0.814 137 V CB 1.097 32.986 31.823 0.109 0.000 1.021 137 V HN 0.564 nan 8.190 nan 0.000 0.440 138 P HA 0.466 nan 4.420 nan 0.000 0.269 138 P C 0.036 177.359 177.300 0.039 0.000 1.209 138 P CA 0.629 63.760 63.100 0.052 0.000 0.776 138 P CB 1.128 32.846 31.700 0.030 0.000 0.876 139 G N 0.004 108.822 108.800 0.030 0.000 2.329 139 G HA2 0.225 4.185 3.960 0.000 0.000 0.308 139 G HA3 0.225 4.185 3.960 0.000 0.000 0.308 139 G C -1.696 173.220 174.900 0.027 0.000 1.587 139 G CA -0.413 44.700 45.100 0.022 0.000 0.978 139 G HN 0.706 nan 8.290 nan 0.000 0.685 140 C N 3.665 122.977 119.300 0.020 0.000 3.452 140 C HA 0.704 5.164 4.460 0.000 0.000 0.251 140 C C -1.706 173.299 174.990 0.024 0.000 1.160 140 C CA -0.705 58.329 59.018 0.027 0.000 1.328 140 C CB -0.841 26.908 27.740 0.016 0.000 1.819 140 C HN 0.901 nan 8.230 nan 0.000 0.543 141 P HA 0.655 nan 4.420 nan 0.000 0.284 141 P C -3.046 174.268 177.300 0.023 0.000 1.287 141 P CA -1.401 61.717 63.100 0.030 0.000 0.824 141 P CB 0.882 32.599 31.700 0.027 0.000 1.180 142 P HA 0.239 nan 4.420 nan 0.000 0.279 142 P C 0.172 177.483 177.300 0.018 0.000 1.239 142 P CA -0.300 62.814 63.100 0.023 0.000 0.789 142 P CB 0.850 32.571 31.700 0.035 0.000 0.933 143 R N 3.953 124.459 120.500 0.010 0.000 2.767 143 R HA -0.088 4.252 4.340 0.000 0.000 0.264 143 R C -1.318 174.990 176.300 0.014 0.000 0.987 143 R CA -0.320 55.784 56.100 0.008 0.000 1.114 143 R CB -0.309 29.991 30.300 -0.000 0.000 0.976 143 R HN 0.333 nan 8.270 nan 0.000 0.437 144 P HA -0.111 nan 4.420 nan 0.000 0.216 144 P C 0.033 177.346 177.300 0.022 0.000 1.153 144 P CA 1.322 64.430 63.100 0.015 0.000 0.848 144 P CB 0.199 31.905 31.700 0.010 0.000 0.787 145 E N -0.655 119.556 120.200 0.019 0.000 2.472 145 E HA -0.027 4.323 4.350 0.000 0.000 0.200 145 E C 1.828 178.455 176.600 0.045 0.000 1.046 145 E CA 0.947 57.364 56.400 0.028 0.000 0.871 145 E CB -0.796 28.914 29.700 0.017 0.000 0.806 145 E HN 0.224 nan 8.360 nan 0.000 0.533 146 A N 0.464 123.308 122.820 0.040 0.000 1.997 146 A HA 0.065 4.385 4.320 0.000 0.000 0.212 146 A C 1.850 179.498 177.584 0.108 0.000 1.178 146 A CA 0.134 52.205 52.037 0.057 0.000 0.698 146 A CB -0.138 18.873 19.000 0.019 0.000 0.842 146 A HN 0.273 nan 8.150 nan 0.000 0.458 147 L N -0.316 120.950 121.223 0.071 0.000 2.275 147 L HA -0.075 4.265 4.340 0.000 0.000 0.215 147 L C 1.990 178.894 176.870 0.057 0.000 1.119 147 L CA 1.371 56.249 54.840 0.062 0.000 0.790 147 L CB -0.679 41.403 42.059 0.038 0.000 0.919 147 L HN 0.306 nan 8.230 nan 0.000 0.443 148 I N -0.719 119.890 120.570 0.064 0.000 2.202 148 I HA -0.332 3.838 4.170 0.000 0.000 0.242 148 I C 2.383 178.538 176.117 0.064 0.000 1.091 148 I CA 1.391 62.721 61.300 0.050 0.000 1.368 148 I CB -0.722 37.309 38.000 0.052 0.000 1.058 148 I HN 0.223 nan 8.210 nan 0.000 0.410 149 Y N 1.106 121.397 120.300 -0.014 0.000 2.315 149 Y HA -0.270 4.280 4.550 0.000 0.000 0.288 149 Y C 2.377 178.267 175.900 -0.017 0.000 1.154 149 Y CA 1.379 59.470 58.100 -0.015 0.000 1.229 149 Y CB -0.251 38.206 38.460 -0.006 0.000 0.980 149 Y HN 0.160 nan 8.280 nan 0.000 0.540 150 A N -0.409 122.477 122.820 0.110 0.000 1.902 150 A HA -0.163 4.157 4.320 0.000 0.000 0.217 150 A C 2.259 179.807 177.584 -0.060 0.000 1.181 150 A CA 2.167 54.232 52.037 0.046 0.000 0.623 150 A CB -1.411 17.632 19.000 0.071 0.000 0.818 150 A HN 0.550 nan 8.150 nan 0.000 0.443 151 V N -3.117 116.754 119.914 -0.071 0.000 3.052 151 V HA -0.023 4.098 4.120 0.000 0.000 0.254 151 V C 2.040 178.032 176.094 -0.170 0.000 1.100 151 V CA 1.601 63.835 62.300 -0.110 0.000 1.112 151 V CB -0.682 31.093 31.823 -0.081 0.000 0.738 151 V HN 0.471 nan 8.190 nan 0.000 0.469 152 M N -0.274 119.209 119.600 -0.195 0.000 2.374 152 M HA -0.100 4.380 4.480 0.000 0.000 0.264 152 M C 2.215 178.339 176.300 -0.294 0.000 1.067 152 M CA 1.781 56.934 55.300 -0.245 0.000 1.103 152 M CB -0.308 32.132 32.600 -0.267 0.000 1.402 152 M HN 0.403 nan 8.290 nan 0.000 0.444 153 Q N 0.960 120.574 119.800 -0.309 0.000 1.969 153 Q HA -0.078 4.262 4.340 0.000 0.000 0.198 153 Q C 1.871 177.750 176.000 -0.202 0.000 0.978 153 Q CA 1.302 56.949 55.803 -0.259 0.000 0.830 153 Q CB -0.474 28.139 28.738 -0.209 0.000 0.896 153 Q HN 0.424 nan 8.270 nan 0.000 0.431 154 L N 0.580 121.691 121.223 -0.186 0.000 2.349 154 L HA -0.188 4.153 4.340 0.000 0.000 0.220 154 L C 2.034 178.703 176.870 -0.335 0.000 1.130 154 L CA 1.660 56.367 54.840 -0.223 0.000 0.791 154 L CB -0.309 41.633 42.059 -0.196 0.000 0.918 154 L HN 0.320 nan 8.230 nan 0.000 0.444 155 Q N -0.158 119.462 119.800 -0.300 0.000 1.969 155 Q HA -0.206 4.134 4.340 0.000 0.000 0.198 155 Q C 1.939 177.749 176.000 -0.316 0.000 0.978 155 Q CA 1.462 57.066 55.803 -0.333 0.000 0.830 155 Q CB -0.241 28.326 28.738 -0.284 0.000 0.896 155 Q HN 0.442 nan 8.270 nan 0.000 0.431 156 K N 1.109 121.352 120.400 -0.261 0.000 2.585 156 K HA -0.153 4.167 4.320 0.000 0.000 0.194 156 K C 1.405 177.895 176.600 -0.183 0.000 1.037 156 K CA 1.073 57.231 56.287 -0.214 0.000 0.964 156 K CB 0.032 32.426 32.500 -0.176 0.000 0.787 156 K HN 0.066 nan 8.250 nan 0.000 0.488 157 K N 0.962 121.243 120.400 -0.198 0.000 2.242 157 K HA -0.022 4.298 4.320 0.000 0.000 0.200 157 K C 1.922 178.446 176.600 -0.127 0.000 1.050 157 K CA 0.786 56.985 56.287 -0.147 0.000 0.981 157 K CB 0.231 32.664 32.500 -0.111 0.000 0.795 157 K HN 0.094 nan 8.250 nan 0.000 0.477 158 V N -0.948 118.827 119.914 -0.231 0.000 3.041 158 V HA -0.006 4.114 4.120 0.000 0.000 0.260 158 V C 1.587 177.623 176.094 -0.097 0.000 1.105 158 V CA 0.817 63.016 62.300 -0.168 0.000 1.125 158 V CB -0.560 30.947 31.823 -0.527 0.000 0.730 158 V HN 0.164 nan 8.190 nan 0.000 0.479 159 R N 1.337 121.751 120.500 -0.143 0.000 2.280 159 R HA 0.245 4.585 4.340 0.000 0.000 0.207 159 R C 1.668 177.948 176.300 -0.033 0.000 1.043 159 R CA 0.675 56.735 56.100 -0.068 0.000 1.006 159 R CB -0.432 29.806 30.300 -0.103 0.000 0.885 159 R HN 0.770 nan 8.270 nan 0.000 0.467 160 G N 1.414 110.175 108.800 -0.065 0.000 2.225 160 G HA2 -0.319 3.641 3.960 0.000 0.000 0.264 160 G HA3 -0.319 3.641 3.960 0.000 0.000 0.264 160 G C 0.211 175.019 174.900 -0.153 0.000 1.060 160 G CA 0.273 45.325 45.100 -0.081 0.000 0.833 160 G HN 0.453 nan 8.290 nan 0.000 0.498 161 Q N -0.878 118.819 119.800 -0.170 0.000 2.165 161 Q HA 0.612 4.952 4.340 0.000 0.000 0.245 161 Q C 0.591 176.421 176.000 -0.282 0.000 0.841 161 Q CA 0.485 56.177 55.803 -0.185 0.000 1.078 161 Q CB 0.505 29.204 28.738 -0.066 0.000 1.169 161 Q HN 0.958 nan 8.270 nan 0.000 0.475 162 A N 0.384 122.963 122.820 -0.401 0.000 2.371 162 A HA 0.705 5.025 4.320 0.000 0.000 0.311 162 A C -1.666 175.687 177.584 -0.384 0.000 1.068 162 A CA -0.441 51.422 52.037 -0.290 0.000 0.744 162 A CB 0.707 19.634 19.000 -0.121 0.000 1.239 162 A HN 0.277 nan 8.150 nan 0.000 0.435 163 Y N 0.804 121.117 120.300 0.022 0.000 2.536 163 Y HA 0.494 5.044 4.550 0.000 0.000 0.347 163 Y C 0.555 176.474 175.900 0.032 0.000 1.000 163 Y CA -1.346 56.771 58.100 0.028 0.000 1.051 163 Y CB 1.342 39.817 38.460 0.025 0.000 1.259 163 Y HN 0.878 nan 8.280 nan 0.000 0.468 164 N N -0.251 118.567 118.700 0.197 0.000 2.328 164 N HA 0.078 4.818 4.740 0.000 0.000 0.277 164 N C 0.416 175.990 175.510 0.106 0.000 1.286 164 N CA -0.367 52.759 53.050 0.128 0.000 0.949 164 N CB 0.478 39.024 38.487 0.098 0.000 1.136 164 N HN 0.605 nan 8.380 nan 0.000 0.550 165 E N -0.810 119.433 120.200 0.071 0.000 2.427 165 E HA -0.016 4.334 4.350 0.000 0.000 0.196 165 E C 1.221 177.840 176.600 0.033 0.000 1.028 165 E CA 0.322 56.751 56.400 0.047 0.000 0.864 165 E CB -0.023 29.698 29.700 0.036 0.000 0.813 165 E HN 0.497 nan 8.360 nan 0.000 0.514 166 R N -0.910 119.614 120.500 0.041 0.000 2.200 166 R HA 0.040 4.381 4.340 0.000 0.000 0.208 166 R C 1.538 177.850 176.300 0.020 0.000 1.033 166 R CA 0.781 56.898 56.100 0.029 0.000 1.000 166 R CB 0.350 30.671 30.300 0.035 0.000 0.906 166 R HN 0.171 nan 8.270 nan 0.000 0.462 167 G N 0.887 109.704 108.800 0.028 0.000 2.229 167 G HA2 -0.210 3.750 3.960 0.000 0.000 0.189 167 G HA3 -0.210 3.750 3.960 0.000 0.000 0.189 167 G C -0.396 174.535 174.900 0.051 0.000 1.000 167 G CA -0.533 44.557 45.100 -0.017 0.000 0.663 167 G HN 0.332 nan 8.290 nan 0.000 0.493 168 E N 0.896 121.176 120.200 0.132 0.000 2.354 168 E HA 0.408 4.758 4.350 0.000 0.000 0.269 168 E C 0.559 177.367 176.600 0.347 0.000 1.036 168 E CA -0.617 55.897 56.400 0.191 0.000 0.876 168 E CB 1.175 30.947 29.700 0.119 0.000 1.009 168 E HN 0.374 nan 8.360 nan 0.000 0.416 169 R N 3.168 123.881 120.500 0.354 0.000 2.491 169 R HA 0.153 4.493 4.340 0.000 0.000 0.283 169 R C -0.816 175.486 176.300 0.002 0.000 1.072 169 R CA -0.221 55.934 56.100 0.093 0.000 1.048 169 R CB 0.339 30.661 30.300 0.037 0.000 0.983 169 R HN 0.482 nan 8.270 nan 0.000 0.450 170 L N 6.839 128.009 121.223 -0.088 0.000 2.295 170 L HA 0.437 4.777 4.340 0.000 0.000 0.285 170 L C -1.789 175.070 176.870 -0.018 0.000 1.035 170 L CA -2.373 52.455 54.840 -0.020 0.000 0.806 170 L CB 1.808 43.866 42.059 -0.001 0.000 1.214 170 L HN 0.605 nan 8.230 nan 0.000 0.426 171 P HA 0.086 nan 4.420 nan 0.000 0.266 171 P C -2.330 175.019 177.300 0.082 0.000 1.215 171 P CA -1.090 62.035 63.100 0.042 0.000 0.763 171 P CB 0.625 32.352 31.700 0.045 0.000 0.806 172 P HA -0.135 nan 4.420 nan 0.000 0.215 172 P C 0.367 177.937 177.300 0.450 0.000 1.157 172 P CA 1.261 64.500 63.100 0.233 0.000 0.874 172 P CB 0.161 32.000 31.700 0.231 0.000 0.790 173 V N -0.788 119.260 119.914 0.223 0.000 2.581 173 V HA 0.526 4.646 4.120 0.000 0.000 0.303 173 V C 0.328 176.417 176.094 -0.008 0.000 1.041 173 V CA -1.007 61.277 62.300 -0.027 0.000 0.907 173 V CB 1.489 33.099 31.823 -0.354 0.000 0.994 173 V HN -0.046 nan 8.190 nan 0.000 0.442 174 A N 3.638 126.454 122.820 -0.007 0.000 3.056 174 A HA 0.785 5.105 4.320 0.000 0.000 0.274 174 A C 0.363 177.956 177.584 0.016 0.000 1.661 174 A CA 0.494 52.544 52.037 0.021 0.000 1.363 174 A CB -0.644 18.380 19.000 0.040 0.000 1.139 174 A HN 1.326 nan 8.150 nan 0.000 0.598 175 A N 0.000 122.816 122.820 -0.006 0.000 2.254 175 A HA 0.000 4.320 4.320 0.000 0.000 0.244 175 A CA 0.000 52.042 52.037 0.008 0.000 0.836 175 A CB 0.000 18.989 19.000 -0.017 0.000 0.831 175 A HN 0.000 nan 8.150 nan 0.000 0.486