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 1c6d_1_A DATA FIRST_RESID 1 DATA SEQUENCE MNIFEMLRID EGLRLKIYKD TEGYYTIGIG HLLTKSPSLN AAKSELDKAI DATA SEQUENCE GRNTNGVITK DEAEKLFNQD VDAAVRGILR NAKLKPVYDS LDAVRRAAAI DATA SEQUENCE NMVFQMGETG VAGFTNSLRM LQQKRWDEAA VNLAKSRWYN QTPNRAKRVI DATA SEQUENCE TTFRTGTWDA YK 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 0.000 175.732 176.300 -0.947 0.000 1.140 1 M CA 0.000 54.752 55.300 -0.913 0.000 0.988 1 M CB 0.000 31.636 32.600 -1.606 0.000 1.302 2 N N 1.962 120.202 118.700 -0.767 0.000 3.039 2 N HA 0.451 5.190 4.740 -0.001 0.000 0.257 2 N C -0.141 175.201 175.510 -0.281 0.000 1.497 2 N CA -0.670 52.163 53.050 -0.363 0.000 0.861 2 N CB 0.270 38.711 38.487 -0.076 0.000 1.479 2 N HN 0.627 nan 8.380 nan 0.000 0.547 3 I N -0.244 120.282 120.570 -0.073 0.000 2.248 3 I HA -0.058 4.111 4.170 -0.001 0.000 0.248 3 I C 1.146 177.115 176.117 -0.247 0.000 1.107 3 I CA 1.462 62.668 61.300 -0.156 0.000 1.373 3 I CB -0.548 37.324 38.000 -0.213 0.000 1.055 3 I HN 0.594 nan 8.210 nan 0.000 0.418 4 F N 0.933 120.829 119.950 -0.091 0.000 2.075 4 F HA -0.175 4.351 4.527 -0.001 0.000 0.297 4 F C 2.579 178.430 175.800 0.085 0.000 1.113 4 F CA 2.004 60.011 58.000 0.012 0.000 1.218 4 F CB -0.805 38.185 39.000 -0.015 0.000 0.984 4 F HN 0.091 nan 8.300 nan 0.000 0.472 5 E N -0.216 120.049 120.200 0.109 0.000 2.110 5 E HA -0.257 4.092 4.350 -0.001 0.000 0.193 5 E C 2.220 178.761 176.600 -0.098 0.000 0.988 5 E CA 1.221 57.610 56.400 -0.017 0.000 0.804 5 E CB -0.256 29.344 29.700 -0.166 0.000 0.745 5 E HN 0.409 nan 8.360 nan 0.000 0.458 6 M N 0.581 120.047 119.600 -0.224 0.000 2.067 6 M HA -0.193 4.286 4.480 -0.001 0.000 0.260 6 M C 2.056 178.276 176.300 -0.133 0.000 1.069 6 M CA 1.546 56.650 55.300 -0.327 0.000 1.117 6 M CB -0.009 32.369 32.600 -0.369 0.000 1.334 6 M HN 0.117 nan 8.290 nan 0.000 0.407 7 L N -0.187 120.983 121.223 -0.088 0.000 2.275 7 L HA -0.154 4.186 4.340 -0.001 0.000 0.215 7 L C 2.508 179.314 176.870 -0.108 0.000 1.119 7 L CA 0.634 55.414 54.840 -0.099 0.000 0.790 7 L CB -0.494 41.439 42.059 -0.210 0.000 0.919 7 L HN 0.323 nan 8.230 nan 0.000 0.443 8 R N 0.722 121.184 120.500 -0.062 0.000 2.115 8 R HA -0.073 4.266 4.340 -0.001 0.000 0.226 8 R C 1.924 178.183 176.300 -0.068 0.000 1.100 8 R CA 1.437 57.444 56.100 -0.155 0.000 0.980 8 R CB -0.413 29.841 30.300 -0.076 0.000 0.875 8 R HN 0.270 nan 8.270 nan 0.000 0.445 9 I N 0.337 120.909 120.570 0.004 0.000 2.233 9 I HA -0.209 3.960 4.170 -0.001 0.000 0.243 9 I C 1.359 177.519 176.117 0.072 0.000 1.093 9 I CA 1.437 62.773 61.300 0.061 0.000 1.380 9 I CB -0.238 37.860 38.000 0.163 0.000 1.067 9 I HN 0.153 nan 8.210 nan 0.000 0.413 10 D N 0.456 120.920 120.400 0.107 0.000 2.178 10 D HA -0.136 4.503 4.640 -0.001 0.000 0.202 10 D C 2.017 178.358 176.300 0.067 0.000 0.974 10 D CA 1.105 55.172 54.000 0.111 0.000 0.841 10 D CB -0.014 40.880 40.800 0.157 0.000 0.953 10 D HN 0.345 nan 8.370 nan 0.000 0.478 11 E N -0.172 120.041 120.200 0.022 0.000 2.389 11 E HA 0.229 4.578 4.350 -0.001 0.000 0.199 11 E C 1.370 177.971 176.600 0.001 0.000 0.978 11 E CA 0.447 56.874 56.400 0.046 0.000 0.912 11 E CB 0.855 30.585 29.700 0.050 0.000 0.907 11 E HN 0.179 nan 8.360 nan 0.000 0.494 12 G N 1.750 110.520 108.800 -0.050 0.000 2.698 12 G HA2 -0.235 3.724 3.960 -0.001 0.000 0.233 12 G HA3 -0.235 3.724 3.960 -0.001 0.000 0.233 12 G C -0.859 173.988 174.900 -0.090 0.000 1.352 12 G CA -0.076 44.979 45.100 -0.074 0.000 0.879 12 G HN 0.199 nan 8.290 nan 0.000 0.567 13 L N -0.287 120.885 121.223 -0.085 0.000 2.439 13 L HA 0.880 5.219 4.340 -0.001 0.000 0.270 13 L C -0.201 176.640 176.870 -0.048 0.000 0.972 13 L CA -0.622 54.185 54.840 -0.055 0.000 0.836 13 L CB 1.801 43.826 42.059 -0.057 0.000 1.255 13 L HN 0.814 nan 8.230 nan 0.000 0.404 14 R N 5.205 125.714 120.500 0.014 0.000 2.575 14 R HA 0.494 4.833 4.340 -0.001 0.000 0.293 14 R C 0.095 176.476 176.300 0.134 0.000 0.983 14 R CA -0.695 55.419 56.100 0.023 0.000 0.887 14 R CB 1.939 32.162 30.300 -0.128 0.000 1.184 14 R HN 0.717 nan 8.270 nan 0.000 0.445 15 L N 1.143 122.419 121.223 0.088 0.000 2.567 15 L HA 0.158 4.497 4.340 -0.001 0.000 0.225 15 L C 0.506 177.434 176.870 0.097 0.000 1.119 15 L CA 0.500 55.390 54.840 0.084 0.000 0.871 15 L CB -0.097 41.990 42.059 0.047 0.000 1.036 15 L HN 0.328 nan 8.230 nan 0.000 0.459 16 K N 0.726 121.203 120.400 0.129 0.000 2.267 16 K HA 0.427 4.746 4.320 -0.001 0.000 0.246 16 K C -0.400 176.326 176.600 0.210 0.000 0.954 16 K CA -0.624 55.739 56.287 0.127 0.000 0.824 16 K CB 1.232 33.790 32.500 0.097 0.000 1.167 16 K HN -0.139 nan 8.250 nan 0.000 0.431 17 I N 4.963 125.617 120.570 0.139 0.000 2.775 17 I HA -0.013 4.156 4.170 -0.001 0.000 0.290 17 I C -0.184 176.080 176.117 0.245 0.000 1.203 17 I CA 0.558 61.932 61.300 0.123 0.000 1.433 17 I CB -0.085 37.930 38.000 0.025 0.000 1.354 17 I HN 0.647 nan 8.210 nan 0.000 0.579 18 Y N 4.246 124.649 120.300 0.171 0.000 2.677 18 Y HA 0.642 5.191 4.550 -0.002 0.000 0.334 18 Y C -1.170 174.839 175.900 0.182 0.000 1.154 18 Y CA -1.589 56.608 58.100 0.161 0.000 1.070 18 Y CB 0.827 39.345 38.460 0.097 0.000 1.294 18 Y HN 0.256 nan 8.280 nan 0.000 0.475 19 K N 1.797 122.388 120.400 0.319 0.000 2.138 19 K HA 0.244 4.563 4.320 -0.001 0.000 0.263 19 K C -0.931 175.807 176.600 0.230 0.000 0.965 19 K CA -0.864 55.480 56.287 0.096 0.000 0.868 19 K CB 1.150 33.615 32.500 -0.059 0.000 1.083 19 K HN 0.825 nan 8.250 nan 0.000 0.443 20 D N 0.129 120.584 120.400 0.093 0.000 2.447 20 D HA -0.058 4.581 4.640 -0.001 0.000 0.265 20 D C 1.086 177.417 176.300 0.051 0.000 1.250 20 D CA -0.300 53.802 54.000 0.171 0.000 1.046 20 D CB 0.136 41.020 40.800 0.140 0.000 1.095 20 D HN 0.580 nan 8.370 nan 0.000 0.555 21 T N -2.970 111.621 114.554 0.062 0.000 2.977 21 T HA -0.142 4.207 4.350 -0.001 0.000 0.271 21 T C 1.003 175.663 174.700 -0.067 0.000 1.105 21 T CA 0.968 63.074 62.100 0.010 0.000 1.116 21 T CB -0.267 68.624 68.868 0.038 0.000 0.878 21 T HN 0.456 nan 8.240 nan 0.000 0.509 22 E N 0.812 120.922 120.200 -0.150 0.000 2.474 22 E HA 0.258 4.607 4.350 -0.001 0.000 0.195 22 E C 1.402 177.643 176.600 -0.598 0.000 1.039 22 E CA 0.365 56.554 56.400 -0.350 0.000 0.881 22 E CB 0.180 29.576 29.700 -0.506 0.000 0.970 22 E HN 0.732 nan 8.360 nan 0.000 0.486 23 G N 1.528 110.085 108.800 -0.406 0.000 2.160 23 G HA2 -0.273 3.686 3.960 -0.001 0.000 0.244 23 G HA3 -0.273 3.686 3.960 -0.001 0.000 0.244 23 G C -0.344 174.290 174.900 -0.445 0.000 1.022 23 G CA 0.118 44.998 45.100 -0.368 0.000 0.741 23 G HN 0.150 nan 8.290 nan 0.000 0.508 24 Y N -0.932 119.267 120.300 -0.167 0.000 2.419 24 Y HA 0.649 5.198 4.550 -0.001 0.000 0.328 24 Y C 0.641 176.405 175.900 -0.226 0.000 1.162 24 Y CA -2.082 55.885 58.100 -0.223 0.000 1.174 24 Y CB 0.646 39.039 38.460 -0.112 0.000 1.228 24 Y HN 0.154 nan 8.280 nan 0.000 0.473 25 Y N 1.228 121.599 120.300 0.118 0.000 2.544 25 Y HA 0.306 4.856 4.550 -0.002 0.000 0.330 25 Y C 0.581 176.405 175.900 -0.128 0.000 1.136 25 Y CA 0.032 58.115 58.100 -0.029 0.000 1.417 25 Y CB 0.160 38.616 38.460 -0.007 0.000 1.229 25 Y HN 0.510 nan 8.280 nan 0.000 0.532 26 T N 4.243 118.694 114.554 -0.172 0.000 2.841 26 T HA 0.720 5.069 4.350 -0.001 0.000 0.296 26 T C -1.266 173.137 174.700 -0.496 0.000 1.166 26 T CA -0.714 61.162 62.100 -0.373 0.000 1.007 26 T CB 2.169 70.651 68.868 -0.643 0.000 1.253 26 T HN 0.490 nan 8.240 nan 0.000 0.511 27 I N -0.641 119.811 120.570 -0.198 0.000 3.181 27 I HA 0.602 4.771 4.170 -0.001 0.000 0.311 27 I C 0.401 176.667 176.117 0.249 0.000 1.287 27 I CA 0.405 61.740 61.300 0.057 0.000 0.958 27 I CB 1.688 39.743 38.000 0.092 0.000 1.294 27 I HN 0.976 nan 8.210 nan 0.000 0.467 28 G N 3.829 112.803 108.800 0.291 0.000 2.528 28 G HA2 -0.252 3.707 3.960 -0.001 0.000 0.262 28 G HA3 -0.252 3.707 3.960 -0.001 0.000 0.262 28 G C -0.227 174.800 174.900 0.212 0.000 1.200 28 G CA 0.156 45.384 45.100 0.213 0.000 0.951 28 G HN 0.775 nan 8.290 nan 0.000 0.566 29 I N 2.614 123.261 120.570 0.129 0.000 2.325 29 I HA 0.467 4.636 4.170 -0.001 0.000 0.285 29 I C 1.448 177.709 176.117 0.240 0.000 1.128 29 I CA 0.802 62.087 61.300 -0.025 0.000 1.261 29 I CB 0.117 37.754 38.000 -0.605 0.000 1.529 29 I HN 1.844 nan 8.210 nan 0.000 0.557 30 G N 2.592 111.597 108.800 0.342 0.000 2.249 30 G HA2 -0.346 3.613 3.960 -0.001 0.000 0.273 30 G HA3 -0.346 3.613 3.960 -0.001 0.000 0.273 30 G C 0.116 175.184 174.900 0.279 0.000 1.036 30 G CA 0.040 45.374 45.100 0.390 0.000 0.824 30 G HN 0.757 nan 8.290 nan 0.000 0.504 31 H N -0.389 118.775 119.070 0.157 0.000 2.911 31 H HA 0.534 5.089 4.556 -0.001 0.000 0.273 31 H C 0.680 176.002 175.328 -0.009 0.000 1.157 31 H CA -0.880 55.207 56.048 0.065 0.000 1.402 31 H CB 0.440 30.260 29.762 0.096 0.000 1.463 31 H HN 0.389 nan 8.280 nan 0.000 0.475 32 L N 5.383 126.361 121.223 -0.408 0.000 2.455 32 L HA 0.062 4.402 4.340 -0.001 0.000 0.272 32 L C -0.171 176.536 176.870 -0.272 0.000 1.174 32 L CA 0.478 55.160 54.840 -0.263 0.000 0.869 32 L CB 0.344 42.272 42.059 -0.219 0.000 1.130 32 L HN 0.870 nan 8.230 nan 0.000 0.474 33 L N 3.018 124.195 121.223 -0.076 0.000 2.221 33 L HA 0.274 4.613 4.340 -0.001 0.000 0.202 33 L C 0.831 177.690 176.870 -0.018 0.000 1.074 33 L CA 0.791 55.632 54.840 0.002 0.000 0.795 33 L CB -0.068 42.030 42.059 0.065 0.000 0.960 33 L HN 0.828 nan 8.230 nan 0.000 0.458 34 T N -2.006 112.540 114.554 -0.013 0.000 2.831 34 T HA 0.174 4.523 4.350 -0.001 0.000 0.333 34 T C -0.533 174.100 174.700 -0.112 0.000 1.684 34 T CA -0.674 61.398 62.100 -0.046 0.000 1.049 34 T CB 1.302 70.186 68.868 0.027 0.000 1.518 34 T HN -0.027 nan 8.240 nan 0.000 0.491 35 K N 1.111 121.368 120.400 -0.239 0.000 2.444 35 K HA 0.161 4.480 4.320 -0.001 0.000 0.193 35 K C 0.979 177.514 176.600 -0.110 0.000 1.024 35 K CA 0.014 56.018 56.287 -0.472 0.000 1.077 35 K CB 0.293 32.382 32.500 -0.685 0.000 0.833 35 K HN 0.547 nan 8.250 nan 0.000 0.517 36 S N 1.953 117.659 115.700 0.010 0.000 2.565 36 S HA 0.146 4.615 4.470 -0.001 0.000 0.276 36 S C -1.735 172.981 174.600 0.193 0.000 1.326 36 S CA -1.241 57.014 58.200 0.092 0.000 1.045 36 S CB 0.994 64.238 63.200 0.074 0.000 0.918 36 S HN -0.098 nan 8.310 nan 0.000 0.505 37 P HA 0.087 nan 4.420 nan 0.000 0.237 37 P C 0.212 177.684 177.300 0.287 0.000 1.178 37 P CA 0.276 63.476 63.100 0.167 0.000 0.766 37 P CB -0.057 31.702 31.700 0.097 0.000 0.876 38 S N 0.347 116.198 115.700 0.252 0.000 2.439 38 S HA 0.188 4.657 4.470 -0.001 0.000 0.282 38 S C 1.054 175.702 174.600 0.079 0.000 1.170 38 S CA -0.681 57.619 58.200 0.167 0.000 1.054 38 S CB 0.014 63.259 63.200 0.074 0.000 0.956 38 S HN -0.130 nan 8.310 nan 0.000 0.490 39 L N 6.135 127.330 121.223 -0.046 0.000 2.141 39 L HA 0.028 4.367 4.340 -0.001 0.000 0.209 39 L C 1.751 178.467 176.870 -0.257 0.000 1.094 39 L CA 1.793 56.389 54.840 -0.406 0.000 0.763 39 L CB -0.541 41.343 42.059 -0.291 0.000 0.908 39 L HN 0.617 nan 8.230 nan 0.000 0.437 40 N N 0.105 118.738 118.700 -0.112 0.000 2.270 40 N HA -0.067 4.673 4.740 -0.001 0.000 0.181 40 N C 1.847 177.315 175.510 -0.070 0.000 1.016 40 N CA 1.285 54.286 53.050 -0.081 0.000 0.870 40 N CB -0.357 38.106 38.487 -0.040 0.000 0.979 40 N HN 0.509 nan 8.380 nan 0.000 0.431 41 A N 0.924 123.714 122.820 -0.050 0.000 1.933 41 A HA 0.037 4.356 4.320 -0.001 0.000 0.218 41 A C 2.339 179.898 177.584 -0.041 0.000 1.175 41 A CA 1.779 53.802 52.037 -0.024 0.000 0.628 41 A CB -0.682 18.326 19.000 0.014 0.000 0.814 41 A HN 0.299 nan 8.150 nan 0.000 0.444 42 A N -0.321 122.439 122.820 -0.100 0.000 1.898 42 A HA -0.123 4.196 4.320 -0.001 0.000 0.216 42 A C 2.098 179.619 177.584 -0.104 0.000 1.181 42 A CA 1.900 53.865 52.037 -0.120 0.000 0.620 42 A CB -0.388 18.384 19.000 -0.380 0.000 0.819 42 A HN 0.486 nan 8.150 nan 0.000 0.442 43 K N -0.403 119.918 120.400 -0.132 0.000 2.097 43 K HA -0.092 4.227 4.320 -0.001 0.000 0.206 43 K C 2.444 179.017 176.600 -0.046 0.000 1.049 43 K CA 1.310 57.546 56.287 -0.085 0.000 0.933 43 K CB -0.174 32.274 32.500 -0.086 0.000 0.717 43 K HN 0.453 nan 8.250 nan 0.000 0.442 44 S N 0.555 116.232 115.700 -0.039 0.000 2.355 44 S HA -0.145 4.324 4.470 -0.001 0.000 0.222 44 S C 1.777 176.370 174.600 -0.012 0.000 1.031 44 S CA 1.165 59.352 58.200 -0.022 0.000 0.993 44 S CB -0.118 63.071 63.200 -0.019 0.000 0.859 44 S HN 0.197 nan 8.310 nan 0.000 0.453 45 E N 0.933 121.129 120.200 -0.008 0.000 2.077 45 E HA -0.090 4.259 4.350 -0.001 0.000 0.193 45 E C 2.094 178.705 176.600 0.018 0.000 0.989 45 E CA 0.880 57.286 56.400 0.010 0.000 0.800 45 E CB -0.695 29.016 29.700 0.019 0.000 0.746 45 E HN 0.499 nan 8.360 nan 0.000 0.452 46 L N 1.749 122.977 121.223 0.007 0.000 2.046 46 L HA -0.157 4.183 4.340 -0.001 0.000 0.208 46 L C 1.471 178.338 176.870 -0.005 0.000 1.077 46 L CA 1.871 56.716 54.840 0.009 0.000 0.747 46 L CB -0.440 41.618 42.059 -0.002 0.000 0.896 46 L HN -0.096 nan 8.230 nan 0.000 0.432 47 D N -0.198 120.197 120.400 -0.009 0.000 2.144 47 D HA -0.229 4.410 4.640 -0.001 0.000 0.199 47 D C 2.107 178.403 176.300 -0.007 0.000 0.984 47 D CA 1.494 55.488 54.000 -0.009 0.000 0.834 47 D CB -0.087 40.707 40.800 -0.011 0.000 0.955 47 D HN 0.486 nan 8.370 nan 0.000 0.465 48 K N 0.716 121.114 120.400 -0.004 0.000 2.097 48 K HA -0.038 4.281 4.320 -0.001 0.000 0.205 48 K C 1.901 178.500 176.600 -0.002 0.000 1.050 48 K CA 1.285 57.571 56.287 -0.001 0.000 0.938 48 K CB 0.002 32.504 32.500 0.003 0.000 0.718 48 K HN 0.014 nan 8.250 nan 0.000 0.442 49 A N 0.909 123.727 122.820 -0.003 0.000 1.968 49 A HA -0.004 4.315 4.320 -0.001 0.000 0.217 49 A C 1.912 179.474 177.584 -0.037 0.000 1.169 49 A CA 0.848 52.873 52.037 -0.021 0.000 0.638 49 A CB -0.175 18.801 19.000 -0.040 0.000 0.812 49 A HN 0.312 nan 8.150 nan 0.000 0.446 50 I N -1.549 119.003 120.570 -0.030 0.000 2.867 50 I HA 0.136 4.305 4.170 -0.001 0.000 0.265 50 I C 1.725 177.834 176.117 -0.015 0.000 1.162 50 I CA 1.355 62.639 61.300 -0.026 0.000 1.471 50 I CB -1.375 36.612 38.000 -0.022 0.000 1.123 50 I HN 0.494 nan 8.210 nan 0.000 0.440 51 G N 2.994 111.787 108.800 -0.011 0.000 2.171 51 G HA2 -0.244 3.716 3.960 -0.001 0.000 0.238 51 G HA3 -0.244 3.716 3.960 -0.001 0.000 0.238 51 G C 0.320 175.217 174.900 -0.006 0.000 1.039 51 G CA 0.455 45.551 45.100 -0.007 0.000 0.759 51 G HN 0.623 nan 8.290 nan 0.000 0.501 52 R N -2.125 118.371 120.500 -0.007 0.000 2.728 52 R HA 0.470 4.809 4.340 -0.001 0.000 0.274 52 R C -1.103 175.193 176.300 -0.006 0.000 1.030 52 R CA -0.876 55.221 56.100 -0.005 0.000 0.876 52 R CB 0.155 30.452 30.300 -0.004 0.000 1.259 52 R HN 0.049 nan 8.270 nan 0.000 0.468 53 N N 0.554 119.251 118.700 -0.006 0.000 2.415 53 N HA 0.045 4.785 4.740 -0.001 0.000 0.250 53 N C 0.719 176.225 175.510 -0.006 0.000 1.127 53 N CA 0.235 53.282 53.050 -0.007 0.000 0.945 53 N CB 1.211 39.695 38.487 -0.006 0.000 1.196 53 N HN 0.661 nan 8.380 nan 0.000 0.499 54 T N 0.410 114.960 114.554 -0.007 0.000 3.035 54 T HA 0.006 4.355 4.350 -0.001 0.000 0.259 54 T C 0.970 175.667 174.700 -0.005 0.000 1.078 54 T CA 0.186 62.283 62.100 -0.005 0.000 1.132 54 T CB -0.138 68.728 68.868 -0.004 0.000 0.900 54 T HN 0.539 nan 8.240 nan 0.000 0.480 55 N N 0.984 119.678 118.700 -0.010 0.000 2.747 55 N HA -0.166 4.573 4.740 -0.001 0.000 0.249 55 N C 0.940 176.443 175.510 -0.011 0.000 1.107 55 N CA 1.485 54.528 53.050 -0.011 0.000 0.707 55 N CB -1.600 36.883 38.487 -0.006 0.000 1.054 55 N HN 1.201 nan 8.380 nan 0.000 0.555 56 G N -3.100 105.692 108.800 -0.013 0.000 2.159 56 G HA2 -0.220 3.739 3.960 -0.001 0.000 0.256 56 G HA3 -0.220 3.739 3.960 -0.001 0.000 0.256 56 G C -0.096 174.812 174.900 0.013 0.000 0.977 56 G CA 0.402 45.496 45.100 -0.010 0.000 0.652 56 G HN 0.945 nan 8.290 nan 0.000 0.531 57 V N 1.506 121.429 119.914 0.014 0.000 2.789 57 V HA 0.822 4.942 4.120 -0.001 0.000 0.311 57 V C 0.393 176.500 176.094 0.021 0.000 1.073 57 V CA -0.430 61.884 62.300 0.025 0.000 0.921 57 V CB 2.014 33.850 31.823 0.022 0.000 1.009 57 V HN 0.779 nan 8.190 nan 0.000 0.426 58 I N 0.234 120.821 120.570 0.030 0.000 3.145 58 I HA 0.884 5.053 4.170 -0.001 0.000 0.313 58 I C 0.188 176.320 176.117 0.025 0.000 1.122 58 I CA -0.674 60.641 61.300 0.024 0.000 0.987 58 I CB 2.508 40.523 38.000 0.025 0.000 1.236 58 I HN 0.665 nan 8.210 nan 0.000 0.453 59 T N -1.200 113.366 114.554 0.020 0.000 2.881 59 T HA 0.293 4.642 4.350 -0.001 0.000 0.278 59 T C 0.761 175.476 174.700 0.025 0.000 0.982 59 T CA -0.480 61.631 62.100 0.019 0.000 0.989 59 T CB 1.768 70.644 68.868 0.013 0.000 1.058 59 T HN 0.918 nan 8.240 nan 0.000 0.529 60 K N 0.143 120.556 120.400 0.022 0.000 2.097 60 K HA -0.170 4.149 4.320 -0.001 0.000 0.206 60 K C 1.368 177.987 176.600 0.032 0.000 1.049 60 K CA 1.756 58.057 56.287 0.025 0.000 0.933 60 K CB -0.323 32.187 32.500 0.016 0.000 0.717 60 K HN 0.592 nan 8.250 nan 0.000 0.442 61 D N 0.792 121.207 120.400 0.024 0.000 2.117 61 D HA -0.135 4.504 4.640 -0.001 0.000 0.197 61 D C 1.688 178.008 176.300 0.033 0.000 0.987 61 D CA 1.186 55.201 54.000 0.025 0.000 0.829 61 D CB -0.023 40.786 40.800 0.014 0.000 0.961 61 D HN 0.371 nan 8.370 nan 0.000 0.460 62 E N 0.394 120.609 120.200 0.026 0.000 2.072 62 E HA -0.113 4.236 4.350 -0.001 0.000 0.191 62 E C 2.103 178.725 176.600 0.037 0.000 0.985 62 E CA 0.920 57.333 56.400 0.022 0.000 0.801 62 E CB -0.053 29.654 29.700 0.012 0.000 0.750 62 E HN 0.189 nan 8.360 nan 0.000 0.452 63 A N 1.498 124.349 122.820 0.051 0.000 1.908 63 A HA -0.265 4.054 4.320 -0.001 0.000 0.218 63 A C 1.921 179.590 177.584 0.142 0.000 1.181 63 A CA 1.632 53.717 52.037 0.079 0.000 0.627 63 A CB -0.460 18.582 19.000 0.070 0.000 0.818 63 A HN 0.178 nan 8.150 nan 0.000 0.445 64 E N -0.806 119.475 120.200 0.135 0.000 2.150 64 E HA -0.180 4.169 4.350 -0.001 0.000 0.193 64 E C 2.053 178.774 176.600 0.202 0.000 0.985 64 E CA 1.268 57.795 56.400 0.211 0.000 0.814 64 E CB -0.068 29.713 29.700 0.136 0.000 0.752 64 E HN 0.675 nan 8.360 nan 0.000 0.466 65 K N 0.869 121.338 120.400 0.116 0.000 2.062 65 K HA -0.079 4.241 4.320 -0.001 0.000 0.205 65 K C 2.043 178.706 176.600 0.104 0.000 1.051 65 K CA 0.651 56.989 56.287 0.085 0.000 0.941 65 K CB 0.056 32.579 32.500 0.038 0.000 0.719 65 K HN 0.054 nan 8.250 nan 0.000 0.440 66 L N 0.341 121.617 121.223 0.088 0.000 2.083 66 L HA -0.168 4.171 4.340 -0.001 0.000 0.209 66 L C 2.344 179.368 176.870 0.257 0.000 1.083 66 L CA 0.874 55.746 54.840 0.054 0.000 0.752 66 L CB -0.461 41.537 42.059 -0.100 0.000 0.899 66 L HN 0.235 nan 8.230 nan 0.000 0.433 67 F N 1.310 121.362 119.950 0.171 0.000 2.075 67 F HA -0.220 4.306 4.527 -0.001 0.000 0.297 67 F C 2.473 178.471 175.800 0.330 0.000 1.113 67 F CA 1.479 59.651 58.000 0.287 0.000 1.218 67 F CB -0.608 38.547 39.000 0.259 0.000 0.984 67 F HN 0.097 nan 8.300 nan 0.000 0.472 68 N N 0.557 119.383 118.700 0.211 0.000 2.061 68 N HA -0.241 4.498 4.740 -0.001 0.000 0.193 68 N C 1.869 177.448 175.510 0.115 0.000 1.030 68 N CA 2.008 55.149 53.050 0.151 0.000 0.856 68 N CB -0.530 38.012 38.487 0.092 0.000 1.023 68 N HN 0.537 nan 8.380 nan 0.000 0.424 69 Q N 0.250 120.119 119.800 0.115 0.000 2.124 69 Q HA -0.113 4.227 4.340 -0.001 0.000 0.202 69 Q C 1.208 177.268 176.000 0.099 0.000 0.977 69 Q CA 1.104 56.961 55.803 0.090 0.000 0.850 69 Q CB 0.004 28.788 28.738 0.078 0.000 0.901 69 Q HN 0.341 nan 8.270 nan 0.000 0.429 70 D N -0.157 120.343 120.400 0.166 0.000 2.144 70 D HA -0.105 4.534 4.640 -0.001 0.000 0.200 70 D C 1.923 178.312 176.300 0.147 0.000 0.978 70 D CA 0.778 54.875 54.000 0.162 0.000 0.833 70 D CB -0.039 40.917 40.800 0.261 0.000 0.961 70 D HN 0.051 nan 8.370 nan 0.000 0.470 71 V N 0.899 120.857 119.914 0.073 0.000 2.358 71 V HA -0.217 3.902 4.120 -0.001 0.000 0.246 71 V C 1.989 178.057 176.094 -0.043 0.000 1.047 71 V CA 1.634 63.887 62.300 -0.079 0.000 1.035 71 V CB -0.389 31.095 31.823 -0.566 0.000 0.658 71 V HN 0.038 nan 8.190 nan 0.000 0.452 72 D N 0.116 120.515 120.400 -0.001 0.000 2.104 72 D HA -0.156 4.484 4.640 -0.001 0.000 0.194 72 D C 2.175 178.474 176.300 -0.003 0.000 0.994 72 D CA 1.573 55.580 54.000 0.011 0.000 0.830 72 D CB -0.199 40.623 40.800 0.037 0.000 0.959 72 D HN 0.387 nan 8.370 nan 0.000 0.452 73 A N 0.389 123.212 122.820 0.005 0.000 1.933 73 A HA -0.047 4.272 4.320 -0.001 0.000 0.218 73 A C 2.278 179.842 177.584 -0.033 0.000 1.175 73 A CA 2.116 54.146 52.037 -0.013 0.000 0.628 73 A CB -0.960 18.034 19.000 -0.011 0.000 0.814 73 A HN 0.285 nan 8.150 nan 0.000 0.444 74 A N -0.469 122.339 122.820 -0.021 0.000 1.883 74 A HA -0.050 4.269 4.320 -0.001 0.000 0.217 74 A C 2.238 179.776 177.584 -0.077 0.000 1.186 74 A CA 1.947 53.968 52.037 -0.027 0.000 0.624 74 A CB -1.017 18.018 19.000 0.059 0.000 0.822 74 A HN 0.433 nan 8.150 nan 0.000 0.444 75 V N 0.231 120.095 119.914 -0.083 0.000 2.343 75 V HA -0.233 3.887 4.120 -0.001 0.000 0.247 75 V C 2.720 178.720 176.094 -0.156 0.000 1.051 75 V CA 2.029 64.242 62.300 -0.146 0.000 1.036 75 V CB -0.843 30.932 31.823 -0.080 0.000 0.654 75 V HN 0.445 nan 8.190 nan 0.000 0.451 76 R N 0.708 121.155 120.500 -0.087 0.000 2.096 76 R HA -0.058 4.281 4.340 -0.001 0.000 0.235 76 R C 2.444 178.695 176.300 -0.083 0.000 1.127 76 R CA 1.433 57.491 56.100 -0.070 0.000 0.968 76 R CB -1.462 28.815 30.300 -0.038 0.000 0.861 76 R HN 0.564 nan 8.270 nan 0.000 0.440 77 G N 0.958 109.707 108.800 -0.084 0.000 2.422 77 G HA2 -0.190 3.769 3.960 -0.001 0.000 0.218 77 G HA3 -0.190 3.769 3.960 -0.001 0.000 0.218 77 G C 1.647 176.483 174.900 -0.106 0.000 1.146 77 G CA 0.337 45.389 45.100 -0.080 0.000 0.769 77 G HN 0.218 nan 8.290 nan 0.000 0.547 78 I N 0.483 120.953 120.570 -0.167 0.000 2.179 78 I HA -0.148 4.021 4.170 -0.001 0.000 0.242 78 I C 2.635 178.635 176.117 -0.195 0.000 1.088 78 I CA 0.834 61.998 61.300 -0.228 0.000 1.357 78 I CB -0.149 37.571 38.000 -0.466 0.000 1.051 78 I HN 0.127 nan 8.210 nan 0.000 0.409 79 L N -0.040 121.064 121.223 -0.198 0.000 2.191 79 L HA -0.173 4.166 4.340 -0.001 0.000 0.212 79 L C 2.320 179.158 176.870 -0.053 0.000 1.103 79 L CA 1.237 56.013 54.840 -0.107 0.000 0.769 79 L CB -0.564 41.450 42.059 -0.074 0.000 0.908 79 L HN 0.206 nan 8.230 nan 0.000 0.438 80 R N -0.659 119.807 120.500 -0.056 0.000 2.300 80 R HA 0.059 4.398 4.340 -0.001 0.000 0.199 80 R C 0.707 176.991 176.300 -0.028 0.000 0.920 80 R CA -0.166 55.914 56.100 -0.033 0.000 1.046 80 R CB -0.040 30.242 30.300 -0.030 0.000 0.984 80 R HN 0.205 nan 8.270 nan 0.000 0.493 81 N N 0.940 119.619 118.700 -0.036 0.000 2.408 81 N HA 0.077 4.816 4.740 -0.001 0.000 0.257 81 N C 0.548 176.052 175.510 -0.010 0.000 1.064 81 N CA 0.057 53.093 53.050 -0.024 0.000 0.952 81 N CB 1.592 40.060 38.487 -0.031 0.000 1.093 81 N HN 0.062 nan 8.380 nan 0.000 0.490 82 A N 4.466 127.284 122.820 -0.004 0.000 1.978 82 A HA -0.157 4.162 4.320 -0.001 0.000 0.220 82 A C 1.917 179.507 177.584 0.009 0.000 1.170 82 A CA 1.424 53.463 52.037 0.004 0.000 0.636 82 A CB -0.048 18.954 19.000 0.002 0.000 0.810 82 A HN 0.600 nan 8.150 nan 0.000 0.448 83 K N -0.517 119.888 120.400 0.008 0.000 2.186 83 K HA 0.241 4.560 4.320 -0.001 0.000 0.202 83 K C 1.734 178.348 176.600 0.022 0.000 1.052 83 K CA 0.744 57.040 56.287 0.014 0.000 0.965 83 K CB -0.353 32.155 32.500 0.013 0.000 0.746 83 K HN 0.525 nan 8.250 nan 0.000 0.457 84 L N 0.084 121.316 121.223 0.016 0.000 2.127 84 L HA 0.014 4.353 4.340 -0.001 0.000 0.203 84 L C 2.363 179.272 176.870 0.065 0.000 1.080 84 L CA 0.847 55.703 54.840 0.027 0.000 0.768 84 L CB -0.366 41.685 42.059 -0.012 0.000 0.924 84 L HN 0.108 nan 8.230 nan 0.000 0.444 85 K N 0.592 121.018 120.400 0.043 0.000 2.044 85 K HA -0.188 4.131 4.320 -0.001 0.000 0.210 85 K C -0.510 176.169 176.600 0.132 0.000 1.049 85 K CA 1.899 58.235 56.287 0.082 0.000 0.927 85 K CB -0.829 31.696 32.500 0.042 0.000 0.713 85 K HN 0.193 nan 8.250 nan 0.000 0.443 86 P HA -0.110 nan 4.420 nan 0.000 0.218 86 P C 1.458 178.810 177.300 0.087 0.000 1.149 86 P CA 1.045 64.190 63.100 0.074 0.000 0.817 86 P CB 0.002 31.728 31.700 0.044 0.000 0.785 87 V N -0.998 118.977 119.914 0.102 0.000 2.323 87 V HA -0.231 3.888 4.120 -0.001 0.000 0.244 87 V C 2.581 178.764 176.094 0.148 0.000 1.041 87 V CA 1.586 63.948 62.300 0.103 0.000 1.025 87 V CB -1.595 30.279 31.823 0.085 0.000 0.656 87 V HN -0.032 nan 8.190 nan 0.000 0.451 88 Y N 1.592 121.921 120.300 0.050 0.000 2.165 88 Y HA -0.251 4.298 4.550 -0.003 0.000 0.286 88 Y C 2.268 178.202 175.900 0.056 0.000 1.155 88 Y CA 2.026 60.163 58.100 0.061 0.000 1.164 88 Y CB -0.295 38.192 38.460 0.044 0.000 0.978 88 Y HN 0.300 nan 8.280 nan 0.000 0.513 89 D N -0.867 119.619 120.400 0.143 0.000 2.264 89 D HA -0.130 4.509 4.640 -0.001 0.000 0.208 89 D C 2.286 178.583 176.300 -0.006 0.000 0.966 89 D CA 1.412 55.437 54.000 0.041 0.000 0.864 89 D CB -0.298 40.557 40.800 0.093 0.000 0.933 89 D HN 0.505 nan 8.370 nan 0.000 0.499 90 S N -0.626 115.087 115.700 0.021 0.000 2.527 90 S HA 0.045 4.514 4.470 -0.001 0.000 0.222 90 S C 1.058 175.682 174.600 0.039 0.000 0.985 90 S CA -0.173 58.044 58.200 0.028 0.000 0.921 90 S CB -0.143 63.082 63.200 0.042 0.000 0.772 90 S HN 0.093 nan 8.310 nan 0.000 0.529 91 L N 3.142 124.367 121.223 0.003 0.000 2.453 91 L HA 0.313 4.652 4.340 -0.001 0.000 0.261 91 L C 0.621 177.454 176.870 -0.061 0.000 1.179 91 L CA -0.758 54.092 54.840 0.015 0.000 0.813 91 L CB 0.308 42.356 42.059 -0.019 0.000 1.110 91 L HN 0.380 nan 8.230 nan 0.000 0.466 92 D N 1.094 121.463 120.400 -0.051 0.000 2.411 92 D HA 0.134 4.773 4.640 -0.001 0.000 0.251 92 D C 0.767 176.982 176.300 -0.142 0.000 1.201 92 D CA -0.200 53.748 54.000 -0.087 0.000 0.996 92 D CB 1.307 42.049 40.800 -0.097 0.000 1.101 92 D HN 0.561 nan 8.370 nan 0.000 0.504 93 A N 0.593 123.344 122.820 -0.116 0.000 1.908 93 A HA -0.140 4.179 4.320 -0.001 0.000 0.218 93 A C 2.354 179.853 177.584 -0.142 0.000 1.181 93 A CA 1.660 53.637 52.037 -0.100 0.000 0.627 93 A CB -0.958 18.026 19.000 -0.026 0.000 0.818 93 A HN 0.436 nan 8.150 nan 0.000 0.445 94 V N 0.009 119.778 119.914 -0.241 0.000 2.295 94 V HA -0.277 3.842 4.120 -0.001 0.000 0.246 94 V C 2.627 178.425 176.094 -0.493 0.000 1.049 94 V CA 2.275 64.278 62.300 -0.496 0.000 1.024 94 V CB -0.851 30.549 31.823 -0.704 0.000 0.648 94 V HN 0.550 nan 8.190 nan 0.000 0.447 95 R N -0.129 120.156 120.500 -0.358 0.000 2.096 95 R HA -0.109 4.230 4.340 -0.001 0.000 0.235 95 R C 2.495 178.690 176.300 -0.176 0.000 1.127 95 R CA 1.294 57.232 56.100 -0.270 0.000 0.968 95 R CB -0.391 29.844 30.300 -0.108 0.000 0.861 95 R HN 0.486 nan 8.270 nan 0.000 0.440 96 R N 0.521 120.923 120.500 -0.163 0.000 2.105 96 R HA -0.094 4.245 4.340 -0.001 0.000 0.239 96 R C 2.337 178.643 176.300 0.009 0.000 1.135 96 R CA 1.353 57.381 56.100 -0.119 0.000 0.967 96 R CB -0.388 29.700 30.300 -0.354 0.000 0.861 96 R HN 0.222 nan 8.270 nan 0.000 0.442 97 A N 1.355 124.126 122.820 -0.081 0.000 1.933 97 A HA -0.103 4.216 4.320 -0.001 0.000 0.218 97 A C 2.394 179.895 177.584 -0.139 0.000 1.175 97 A CA 1.597 53.614 52.037 -0.034 0.000 0.628 97 A CB -0.561 18.512 19.000 0.123 0.000 0.814 97 A HN 0.390 nan 8.150 nan 0.000 0.444 98 A N -0.089 122.518 122.820 -0.355 0.000 1.902 98 A HA 0.128 4.447 4.320 -0.001 0.000 0.217 98 A C 2.485 179.863 177.584 -0.342 0.000 1.181 98 A CA 2.134 53.809 52.037 -0.603 0.000 0.623 98 A CB -0.959 17.134 19.000 -1.510 0.000 0.818 98 A HN 1.061 nan 8.150 nan 0.000 0.443 99 A N -0.265 122.535 122.820 -0.033 0.000 1.930 99 A HA -0.013 4.306 4.320 -0.001 0.000 0.217 99 A C 2.075 179.732 177.584 0.121 0.000 1.175 99 A CA 1.409 53.598 52.037 0.253 0.000 0.627 99 A CB -0.559 18.690 19.000 0.416 0.000 0.815 99 A HN 0.500 nan 8.150 nan 0.000 0.443 100 I N -0.015 120.613 120.570 0.098 0.000 2.315 100 I HA -0.230 3.939 4.170 -0.001 0.000 0.248 100 I C 2.463 178.616 176.117 0.060 0.000 1.117 100 I CA 1.179 62.513 61.300 0.058 0.000 1.404 100 I CB -0.423 37.599 38.000 0.036 0.000 1.071 100 I HN 0.389 nan 8.210 nan 0.000 0.419 101 N N 1.430 120.141 118.700 0.019 0.000 2.069 101 N HA -0.210 4.529 4.740 -0.001 0.000 0.191 101 N C 1.949 177.530 175.510 0.117 0.000 1.031 101 N CA 1.802 54.880 53.050 0.046 0.000 0.852 101 N CB -0.107 38.397 38.487 0.027 0.000 1.018 101 N HN 0.282 nan 8.380 nan 0.000 0.423 102 M N -0.018 119.600 119.600 0.030 0.000 2.065 102 M HA -0.161 4.318 4.480 -0.001 0.000 0.259 102 M C 2.246 178.508 176.300 -0.063 0.000 1.069 102 M CA 1.299 56.536 55.300 -0.105 0.000 1.110 102 M CB -0.312 32.124 32.600 -0.273 0.000 1.328 102 M HN -0.040 nan 8.290 nan 0.000 0.405 103 V N -0.141 119.763 119.914 -0.016 0.000 2.407 103 V HA -0.281 3.839 4.120 -0.001 0.000 0.248 103 V C 2.092 178.218 176.094 0.052 0.000 1.055 103 V CA 1.850 64.145 62.300 -0.008 0.000 1.049 103 V CB -0.785 31.028 31.823 -0.017 0.000 0.662 103 V HN 0.373 nan 8.190 nan 0.000 0.455 104 F N 0.572 120.505 119.950 -0.029 0.000 2.126 104 F HA -0.253 4.273 4.527 -0.002 0.000 0.299 104 F C 2.574 178.393 175.800 0.032 0.000 1.096 104 F CA 2.444 60.450 58.000 0.010 0.000 1.255 104 F CB -0.149 38.876 39.000 0.041 0.000 0.997 104 F HN 0.135 nan 8.300 nan 0.000 0.479 105 Q N -0.085 119.907 119.800 0.320 0.000 2.096 105 Q HA -0.152 4.187 4.340 -0.001 0.000 0.197 105 Q C 1.962 178.019 176.000 0.095 0.000 0.964 105 Q CA 1.773 57.722 55.803 0.244 0.000 0.838 105 Q CB -0.058 28.847 28.738 0.279 0.000 0.906 105 Q HN 0.612 nan 8.270 nan 0.000 0.444 106 M N -2.204 117.411 119.600 0.024 0.000 2.306 106 M HA 0.375 4.855 4.480 -0.001 0.000 0.292 106 M C 0.272 176.562 176.300 -0.017 0.000 1.018 106 M CA 0.600 55.903 55.300 0.006 0.000 1.007 106 M CB 1.381 33.971 32.600 -0.018 0.000 1.510 106 M HN 0.114 nan 8.290 nan 0.000 0.537 107 G N 1.957 110.732 108.800 -0.041 0.000 2.731 107 G HA2 -0.204 3.756 3.960 -0.001 0.000 0.686 107 G HA3 -0.204 3.756 3.960 -0.001 0.000 0.686 107 G C -0.061 174.816 174.900 -0.039 0.000 1.395 107 G CA 0.071 45.142 45.100 -0.049 0.000 0.870 107 G HN 0.550 nan 8.290 nan 0.000 0.591 108 E N -0.202 119.973 120.200 -0.042 0.000 2.070 108 E HA -0.181 4.168 4.350 -0.001 0.000 0.197 108 E C 2.647 179.238 176.600 -0.015 0.000 1.004 108 E CA 2.177 58.555 56.400 -0.036 0.000 0.805 108 E CB -0.171 29.503 29.700 -0.043 0.000 0.744 108 E HN 0.661 nan 8.360 nan 0.000 0.451 109 T N -0.223 114.325 114.554 -0.011 0.000 2.684 109 T HA -0.147 4.202 4.350 -0.001 0.000 0.267 109 T C 1.696 176.415 174.700 0.031 0.000 1.036 109 T CA 1.291 63.393 62.100 0.004 0.000 1.148 109 T CB -0.691 68.176 68.868 -0.001 0.000 0.863 109 T HN 0.398 nan 8.240 nan 0.000 0.436 110 G N 1.253 110.074 108.800 0.036 0.000 2.480 110 G HA2 -0.200 3.759 3.960 -0.001 0.000 0.216 110 G HA3 -0.200 3.759 3.960 -0.001 0.000 0.216 110 G C 1.709 176.704 174.900 0.158 0.000 1.200 110 G CA 1.119 46.270 45.100 0.086 0.000 0.782 110 G HN 0.448 nan 8.290 nan 0.000 0.554 111 V N 1.687 121.629 119.914 0.047 0.000 2.407 111 V HA -0.117 4.002 4.120 -0.001 0.000 0.248 111 V C 3.284 179.436 176.094 0.098 0.000 1.055 111 V CA 1.848 64.141 62.300 -0.012 0.000 1.049 111 V CB -0.925 30.819 31.823 -0.132 0.000 0.662 111 V HN 0.482 nan 8.190 nan 0.000 0.455 112 A N 0.717 123.578 122.820 0.069 0.000 2.070 112 A HA -0.031 4.288 4.320 -0.001 0.000 0.220 112 A C 2.292 179.926 177.584 0.085 0.000 1.159 112 A CA 1.556 53.629 52.037 0.060 0.000 0.656 112 A CB -0.872 18.144 19.000 0.025 0.000 0.800 112 A HN 0.554 nan 8.150 nan 0.000 0.453 113 G N -1.920 106.952 108.800 0.120 0.000 2.650 113 G HA2 0.068 4.027 3.960 -0.001 0.000 0.214 113 G HA3 0.068 4.027 3.960 -0.001 0.000 0.214 113 G C 0.428 175.353 174.900 0.042 0.000 1.136 113 G CA 0.072 45.213 45.100 0.068 0.000 0.789 113 G HN 0.390 nan 8.290 nan 0.000 0.536 114 F N 1.916 121.847 119.950 -0.033 0.000 2.833 114 F HA 0.248 4.773 4.527 -0.003 0.000 0.327 114 F C 2.013 177.791 175.800 -0.036 0.000 1.184 114 F CA -0.321 57.659 58.000 -0.033 0.000 1.328 114 F CB -0.266 38.699 39.000 -0.057 0.000 1.440 114 F HN -0.080 nan 8.300 nan 0.000 0.569 115 T N -0.170 114.431 114.554 0.078 0.000 2.653 115 T HA -0.259 4.090 4.350 -0.001 0.000 0.268 115 T C 2.048 176.764 174.700 0.027 0.000 1.035 115 T CA 1.921 64.044 62.100 0.038 0.000 1.154 115 T CB -0.073 68.798 68.868 0.006 0.000 0.862 115 T HN 0.350 nan 8.240 nan 0.000 0.441 116 N N 0.726 119.438 118.700 0.020 0.000 2.135 116 N HA 0.004 4.743 4.740 -0.001 0.000 0.186 116 N C 2.219 177.742 175.510 0.020 0.000 1.027 116 N CA 1.043 54.098 53.050 0.009 0.000 0.849 116 N CB -0.532 37.951 38.487 -0.006 0.000 1.002 116 N HN 0.282 nan 8.380 nan 0.000 0.425 117 S N 1.352 117.093 115.700 0.068 0.000 2.383 117 S HA 0.070 4.539 4.470 -0.001 0.000 0.227 117 S C 2.167 176.753 174.600 -0.023 0.000 1.026 117 S CA 0.441 58.667 58.200 0.044 0.000 0.981 117 S CB -0.218 63.053 63.200 0.118 0.000 0.818 117 S HN 0.217 nan 8.310 nan 0.000 0.472 118 L N 1.232 122.459 121.223 0.007 0.000 2.012 118 L HA -0.148 4.191 4.340 -0.001 0.000 0.210 118 L C 2.769 179.620 176.870 -0.031 0.000 1.073 118 L CA 1.518 56.344 54.840 -0.022 0.000 0.748 118 L CB -0.466 41.602 42.059 0.014 0.000 0.891 118 L HN 0.270 nan 8.230 nan 0.000 0.431 119 R N 0.101 120.587 120.500 -0.024 0.000 2.092 119 R HA -0.148 4.191 4.340 -0.001 0.000 0.231 119 R C 2.299 178.558 176.300 -0.069 0.000 1.119 119 R CA 1.357 57.434 56.100 -0.038 0.000 0.970 119 R CB -0.135 30.147 30.300 -0.030 0.000 0.864 119 R HN 0.271 nan 8.270 nan 0.000 0.440 120 M N 0.456 120.013 119.600 -0.071 0.000 2.132 120 M HA -0.142 4.337 4.480 -0.001 0.000 0.263 120 M C 2.137 178.344 176.300 -0.155 0.000 1.065 120 M CA 1.555 56.791 55.300 -0.106 0.000 1.122 120 M CB -0.061 32.495 32.600 -0.072 0.000 1.365 120 M HN 0.171 nan 8.290 nan 0.000 0.411 121 L N -0.695 120.462 121.223 -0.110 0.000 2.093 121 L HA -0.223 4.116 4.340 -0.001 0.000 0.208 121 L C 2.522 179.327 176.870 -0.108 0.000 1.085 121 L CA 1.235 56.033 54.840 -0.070 0.000 0.755 121 L CB -0.654 41.375 42.059 -0.050 0.000 0.904 121 L HN 0.376 nan 8.230 nan 0.000 0.435 122 Q N 0.020 119.772 119.800 -0.080 0.000 2.170 122 Q HA -0.230 4.109 4.340 -0.001 0.000 0.203 122 Q C 1.951 177.869 176.000 -0.136 0.000 0.976 122 Q CA 1.373 57.139 55.803 -0.063 0.000 0.858 122 Q CB 0.116 28.830 28.738 -0.039 0.000 0.907 122 Q HN 0.534 nan 8.270 nan 0.000 0.433 123 Q N -0.261 119.418 119.800 -0.202 0.000 2.403 123 Q HA 0.020 4.359 4.340 -0.001 0.000 0.203 123 Q C -0.474 175.277 176.000 -0.415 0.000 0.932 123 Q CA 0.216 55.876 55.803 -0.239 0.000 0.945 123 Q CB 0.480 29.103 28.738 -0.192 0.000 1.045 123 Q HN 0.237 nan 8.270 nan 0.000 0.511 124 K N 0.203 120.174 120.400 -0.715 0.000 3.129 124 K HA -0.198 4.121 4.320 -0.001 0.000 0.273 124 K C -0.520 175.230 176.600 -1.416 0.000 1.123 124 K CA 0.579 55.976 56.287 -1.483 0.000 0.800 124 K CB -1.378 30.584 32.500 -0.896 0.000 1.238 124 K HN 0.220 nan 8.250 nan 0.000 0.492 125 R N 0.428 120.426 120.500 -0.837 0.000 3.436 125 R HA 0.113 4.453 4.340 -0.001 0.000 0.247 125 R C 0.696 176.858 176.300 -0.230 0.000 1.434 125 R CA -0.387 55.451 56.100 -0.438 0.000 1.543 125 R CB -0.170 29.987 30.300 -0.239 0.000 1.289 125 R HN 0.271 nan 8.270 nan 0.000 0.664 126 W N 0.744 122.045 121.300 0.001 0.000 2.315 126 W HA -0.227 4.433 4.660 -0.000 0.000 0.323 126 W C 1.314 177.845 176.519 0.020 0.000 1.233 126 W CA 0.584 57.938 57.345 0.015 0.000 1.267 126 W CB -0.143 29.334 29.460 0.029 0.000 1.160 126 W HN 0.349 nan 8.180 nan 0.000 0.474 127 D N 0.206 120.745 120.400 0.231 0.000 2.117 127 D HA -0.155 4.484 4.640 -0.001 0.000 0.197 127 D C 1.797 178.148 176.300 0.086 0.000 0.987 127 D CA 1.626 55.709 54.000 0.138 0.000 0.829 127 D CB -0.601 40.258 40.800 0.098 0.000 0.961 127 D HN 0.309 nan 8.370 nan 0.000 0.460 128 E N 0.523 120.752 120.200 0.049 0.000 2.077 128 E HA -0.099 4.250 4.350 -0.001 0.000 0.193 128 E C 2.092 178.712 176.600 0.033 0.000 0.989 128 E CA 1.093 57.506 56.400 0.021 0.000 0.800 128 E CB -0.086 29.605 29.700 -0.015 0.000 0.746 128 E HN 0.215 nan 8.360 nan 0.000 0.452 129 A N 1.307 124.155 122.820 0.047 0.000 1.933 129 A HA -0.093 4.226 4.320 -0.001 0.000 0.218 129 A C 2.363 179.999 177.584 0.087 0.000 1.175 129 A CA 1.583 53.650 52.037 0.049 0.000 0.628 129 A CB -0.602 18.422 19.000 0.040 0.000 0.814 129 A HN 0.292 nan 8.150 nan 0.000 0.444 130 A N -0.693 122.200 122.820 0.122 0.000 1.969 130 A HA 0.057 4.376 4.320 -0.001 0.000 0.218 130 A C 2.180 179.807 177.584 0.071 0.000 1.169 130 A CA 1.635 53.753 52.037 0.135 0.000 0.635 130 A CB -0.688 18.402 19.000 0.149 0.000 0.810 130 A HN 0.347 nan 8.150 nan 0.000 0.445 131 V N 0.915 120.855 119.914 0.043 0.000 2.379 131 V HA -0.215 3.905 4.120 -0.001 0.000 0.245 131 V C 2.480 178.572 176.094 -0.004 0.000 1.044 131 V CA 1.978 64.277 62.300 -0.003 0.000 1.036 131 V CB -0.821 31.002 31.823 -0.000 0.000 0.664 131 V HN 0.737 nan 8.190 nan 0.000 0.453 132 N N 0.315 119.035 118.700 0.034 0.000 2.142 132 N HA -0.116 4.623 4.740 -0.001 0.000 0.186 132 N C 1.893 177.479 175.510 0.127 0.000 1.023 132 N CA 1.315 54.396 53.050 0.052 0.000 0.852 132 N CB -0.054 38.464 38.487 0.052 0.000 0.998 132 N HN 0.418 nan 8.380 nan 0.000 0.424 133 L N 0.805 122.147 121.223 0.199 0.000 2.131 133 L HA -0.119 4.220 4.340 -0.001 0.000 0.210 133 L C 2.441 179.537 176.870 0.376 0.000 1.092 133 L CA 1.204 56.294 54.840 0.417 0.000 0.759 133 L CB -0.357 41.968 42.059 0.443 0.000 0.903 133 L HN 0.174 nan 8.230 nan 0.000 0.435 134 A N -0.513 122.323 122.820 0.027 0.000 2.119 134 A HA -0.087 4.232 4.320 -0.001 0.000 0.217 134 A C 1.317 178.713 177.584 -0.313 0.000 1.153 134 A CA 0.621 52.396 52.037 -0.436 0.000 0.692 134 A CB -0.236 18.221 19.000 -0.905 0.000 0.799 134 A HN 0.264 nan 8.150 nan 0.000 0.458 135 K N 1.815 122.174 120.400 -0.068 0.000 2.751 135 K HA 0.226 4.545 4.320 -0.001 0.000 0.252 135 K C -0.576 176.060 176.600 0.061 0.000 1.277 135 K CA 0.215 56.493 56.287 -0.015 0.000 1.226 135 K CB -0.181 32.307 32.500 -0.020 0.000 1.658 135 K HN 0.497 nan 8.250 nan 0.000 0.303 136 S N -1.252 114.542 115.700 0.156 0.000 2.550 136 S HA 0.276 4.745 4.470 -0.001 0.000 0.270 136 S C 0.524 175.288 174.600 0.274 0.000 1.145 136 S CA -1.187 57.143 58.200 0.217 0.000 0.852 136 S CB 1.988 65.469 63.200 0.468 0.000 1.119 136 S HN 0.465 nan 8.310 nan 0.000 0.465 137 R N -0.063 120.572 120.500 0.226 0.000 2.120 137 R HA -0.120 4.219 4.340 -0.001 0.000 0.234 137 R C 1.786 178.275 176.300 0.315 0.000 1.123 137 R CA 1.900 58.130 56.100 0.216 0.000 0.975 137 R CB -0.451 29.948 30.300 0.165 0.000 0.866 137 R HN 0.804 nan 8.270 nan 0.000 0.446 138 W N 0.745 122.181 121.300 0.227 0.000 2.318 138 W HA -0.318 4.342 4.660 -0.000 0.000 0.313 138 W C 1.847 178.506 176.519 0.233 0.000 1.221 138 W CA 1.972 59.465 57.345 0.247 0.000 1.266 138 W CB -0.921 28.754 29.460 0.358 0.000 1.150 138 W HN 0.211 nan 8.180 nan 0.000 0.496 139 Y N 1.443 121.737 120.300 -0.011 0.000 2.242 139 Y HA -0.165 4.384 4.550 -0.001 0.000 0.291 139 Y C 2.134 177.949 175.900 -0.141 0.000 1.137 139 Y CA 2.619 60.540 58.100 -0.300 0.000 1.181 139 Y CB -0.896 37.477 38.460 -0.145 0.000 0.989 139 Y HN 0.010 nan 8.280 nan 0.000 0.527 140 N N -0.522 118.257 118.700 0.132 0.000 2.244 140 N HA -0.167 4.573 4.740 -0.001 0.000 0.183 140 N C 1.623 177.101 175.510 -0.054 0.000 1.016 140 N CA 1.260 54.329 53.050 0.031 0.000 0.866 140 N CB -0.034 38.522 38.487 0.115 0.000 0.980 140 N HN 0.363 nan 8.380 nan 0.000 0.430 141 Q N -0.476 119.317 119.800 -0.011 0.000 2.163 141 Q HA 0.043 4.382 4.340 -0.001 0.000 0.198 141 Q C 0.470 176.430 176.000 -0.067 0.000 0.954 141 Q CA 1.082 56.878 55.803 -0.012 0.000 0.851 141 Q CB -0.017 28.756 28.738 0.059 0.000 0.928 141 Q HN 0.422 nan 8.270 nan 0.000 0.459 142 T N -1.821 112.652 114.554 -0.135 0.000 3.410 142 T HA 0.296 4.645 4.350 -0.001 0.000 0.328 142 T C -2.351 172.142 174.700 -0.345 0.000 1.567 142 T CA -1.526 60.475 62.100 -0.164 0.000 1.626 142 T CB 1.432 70.271 68.868 -0.048 0.000 0.939 142 T HN -0.107 nan 8.240 nan 0.000 0.656 143 P HA -0.062 nan 4.420 nan 0.000 0.216 143 P C 1.193 178.226 177.300 -0.444 0.000 1.153 143 P CA 1.020 63.727 63.100 -0.656 0.000 0.844 143 P CB 0.205 31.524 31.700 -0.634 0.000 0.787 144 N N -0.024 118.512 118.700 -0.273 0.000 2.120 144 N HA -0.143 4.597 4.740 -0.001 0.000 0.188 144 N C 1.990 177.395 175.510 -0.175 0.000 1.024 144 N CA 0.942 53.874 53.050 -0.197 0.000 0.852 144 N CB -0.801 37.602 38.487 -0.139 0.000 1.003 144 N HN 0.201 nan 8.380 nan 0.000 0.424 145 R N 0.846 121.257 120.500 -0.148 0.000 2.075 145 R HA 0.047 4.386 4.340 -0.001 0.000 0.232 145 R C 1.978 178.222 176.300 -0.093 0.000 1.126 145 R CA 1.204 57.265 56.100 -0.064 0.000 0.963 145 R CB -0.207 30.115 30.300 0.036 0.000 0.858 145 R HN 0.171 nan 8.270 nan 0.000 0.435 146 A N 1.607 124.217 122.820 -0.351 0.000 1.940 146 A HA -0.190 4.129 4.320 -0.001 0.000 0.219 146 A C 1.974 179.395 177.584 -0.271 0.000 1.176 146 A CA 1.654 53.264 52.037 -0.711 0.000 0.631 146 A CB -0.334 17.757 19.000 -1.515 0.000 0.814 146 A HN 0.362 nan 8.150 nan 0.000 0.446 147 K N -0.675 119.618 120.400 -0.178 0.000 2.097 147 K HA -0.122 4.197 4.320 -0.001 0.000 0.206 147 K C 2.254 178.845 176.600 -0.016 0.000 1.049 147 K CA 1.370 57.639 56.287 -0.030 0.000 0.933 147 K CB -0.207 32.262 32.500 -0.052 0.000 0.717 147 K HN 0.394 nan 8.250 nan 0.000 0.442 148 R N 0.576 121.033 120.500 -0.072 0.000 2.096 148 R HA -0.078 4.261 4.340 -0.001 0.000 0.235 148 R C 2.272 178.624 176.300 0.087 0.000 1.127 148 R CA 1.042 57.073 56.100 -0.114 0.000 0.968 148 R CB -0.205 29.865 30.300 -0.382 0.000 0.861 148 R HN 0.020 nan 8.270 nan 0.000 0.440 149 V N 0.923 120.943 119.914 0.177 0.000 2.488 149 V HA -0.155 3.964 4.120 -0.001 0.000 0.246 149 V C 2.131 178.348 176.094 0.205 0.000 1.046 149 V CA 1.346 63.781 62.300 0.226 0.000 1.053 149 V CB -0.244 31.828 31.823 0.414 0.000 0.679 149 V HN 0.234 nan 8.190 nan 0.000 0.458 150 I N 0.126 120.874 120.570 0.297 0.000 2.226 150 I HA -0.223 3.946 4.170 -0.001 0.000 0.245 150 I C 2.493 178.741 176.117 0.217 0.000 1.100 150 I CA 1.742 63.252 61.300 0.349 0.000 1.374 150 I CB -0.630 37.542 38.000 0.287 0.000 1.057 150 I HN 0.260 nan 8.210 nan 0.000 0.413 151 T N -0.052 114.573 114.554 0.117 0.000 2.867 151 T HA -0.132 4.217 4.350 -0.001 0.000 0.268 151 T C 1.894 176.598 174.700 0.006 0.000 1.057 151 T CA 1.812 63.947 62.100 0.059 0.000 1.136 151 T CB -0.238 68.645 68.868 0.025 0.000 0.874 151 T HN 0.390 nan 8.240 nan 0.000 0.466 152 T N 1.551 116.095 114.554 -0.016 0.000 2.737 152 T HA 0.005 4.354 4.350 -0.001 0.000 0.265 152 T C 1.536 176.100 174.700 -0.226 0.000 1.038 152 T CA 0.891 62.890 62.100 -0.169 0.000 1.144 152 T CB -0.432 68.312 68.868 -0.206 0.000 0.866 152 T HN 0.263 nan 8.240 nan 0.000 0.434 153 F N 1.420 121.317 119.950 -0.087 0.000 2.171 153 F HA 0.072 4.598 4.527 -0.001 0.000 0.300 153 F C 2.570 178.250 175.800 -0.200 0.000 1.090 153 F CA 0.628 58.554 58.000 -0.123 0.000 1.293 153 F CB -0.431 38.597 39.000 0.048 0.000 1.013 153 F HN -0.016 nan 8.300 nan 0.000 0.486 154 R N -0.077 120.489 120.500 0.110 0.000 2.073 154 R HA -0.152 4.187 4.340 -0.001 0.000 0.234 154 R C 2.168 178.384 176.300 -0.141 0.000 1.134 154 R CA 2.094 58.231 56.100 0.062 0.000 0.952 154 R CB -0.418 29.945 30.300 0.105 0.000 0.850 154 R HN 0.414 nan 8.270 nan 0.000 0.433 155 T N -4.389 110.059 114.554 -0.177 0.000 3.037 155 T HA 0.178 4.527 4.350 -0.001 0.000 0.252 155 T C 1.306 175.807 174.700 -0.332 0.000 1.073 155 T CA 0.597 62.568 62.100 -0.214 0.000 1.091 155 T CB 0.631 69.427 68.868 -0.119 0.000 0.935 155 T HN 0.408 nan 8.240 nan 0.000 0.488 156 G N 1.769 110.316 108.800 -0.421 0.000 2.168 156 G HA2 -0.242 3.717 3.960 -0.001 0.000 0.257 156 G HA3 -0.242 3.717 3.960 -0.001 0.000 0.257 156 G C 0.274 174.934 174.900 -0.399 0.000 0.997 156 G CA 0.903 45.729 45.100 -0.457 0.000 0.708 156 G HN 1.243 nan 8.290 nan 0.000 0.520 157 T N -4.605 109.743 114.554 -0.344 0.000 2.910 157 T HA 0.581 4.930 4.350 -0.001 0.000 0.287 157 T C 0.370 174.871 174.700 -0.331 0.000 1.050 157 T CA -0.519 61.405 62.100 -0.293 0.000 1.011 157 T CB 1.347 70.154 68.868 -0.102 0.000 1.195 157 T HN 0.286 nan 8.240 nan 0.000 0.540 158 W N 0.457 121.757 121.300 -0.000 0.000 3.305 158 W HA 0.240 4.900 4.660 -0.001 0.000 0.392 158 W C 0.778 177.356 176.519 0.098 0.000 1.121 158 W CA -0.637 56.744 57.345 0.060 0.000 1.909 158 W CB 0.075 29.553 29.460 0.029 0.000 1.065 158 W HN 0.727 nan 8.180 nan 0.000 0.714 159 D N 0.716 121.229 120.400 0.188 0.000 2.190 159 D HA -0.217 4.422 4.640 -0.001 0.000 0.200 159 D C 2.150 178.516 176.300 0.110 0.000 0.992 159 D CA 1.546 55.626 54.000 0.132 0.000 0.854 159 D CB -0.499 40.337 40.800 0.059 0.000 0.936 159 D HN 0.257 nan 8.370 nan 0.000 0.462 160 A N -0.380 122.504 122.820 0.107 0.000 2.119 160 A HA -0.110 4.209 4.320 -0.001 0.000 0.217 160 A C 1.270 178.754 177.584 -0.167 0.000 1.153 160 A CA 0.618 52.623 52.037 -0.054 0.000 0.692 160 A CB -0.479 18.447 19.000 -0.123 0.000 0.799 160 A HN 0.241 nan 8.150 nan 0.000 0.458 161 Y N 0.235 120.610 120.300 0.125 0.000 2.458 161 Y HA 0.196 4.745 4.550 -0.002 0.000 0.256 161 Y C 0.754 176.685 175.900 0.051 0.000 1.159 161 Y CA -0.079 58.080 58.100 0.098 0.000 1.261 161 Y CB 0.255 38.804 38.460 0.148 0.000 1.119 161 Y HN 0.259 nan 8.280 nan 0.000 0.524 162 K N 0.000 120.492 120.400 0.153 0.000 2.780 162 K HA 0.000 4.319 4.320 -0.001 0.000 0.191 162 K CA 0.000 56.340 56.287 0.088 0.000 0.838 162 K CB 0.000 32.552 32.500 0.087 0.000 1.064 162 K HN 0.000 nan 8.250 nan 0.000 0.543