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 3fi5_1_A DATA FIRST_RESID 1 DATA SEQUENCE MNIFEMLRID EGLRLKIYKD TEGYYTIGIG HLLTKSPSLN AAKSELDKAI DATA SEQUENCE GRNCNGVITK DEAEKLFNQD VDAAVRGILR NAKLKPVYDS LDAVRWCALI DATA SEQUENCE NMVFQMGETG VAGFTNSLRM LQQKRWDEAA VNLAKSRWYN QTPNRAKRVI DATA SEQUENCE TTFRTGTWDA YKNL 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 0.000 175.856 176.300 -0.740 0.000 1.140 1 M CA 0.000 54.724 55.300 -0.960 0.000 0.988 1 M CB 0.000 32.030 32.600 -0.949 0.000 1.302 2 N N 0.226 118.676 118.700 -0.417 0.000 2.485 2 N HA 0.486 4.951 4.740 -0.459 0.000 0.280 2 N C 0.239 175.619 175.510 -0.216 0.000 1.205 2 N CA -0.765 52.170 53.050 -0.192 0.000 0.959 2 N CB 1.002 39.465 38.487 -0.039 0.000 1.206 2 N HN 0.811 nan 8.380 nan 0.000 0.545 3 I N -0.507 119.968 120.570 -0.157 0.000 2.264 3 I HA -0.073 3.822 4.170 -0.459 0.000 0.248 3 I C 1.186 177.093 176.117 -0.350 0.000 1.111 3 I CA 1.254 62.380 61.300 -0.290 0.000 1.382 3 I CB -0.564 37.167 38.000 -0.448 0.000 1.060 3 I HN 0.609 nan 8.210 nan 0.000 0.418 4 F N 0.998 120.827 119.950 -0.202 0.000 2.134 4 F HA -0.169 4.088 4.527 -0.451 0.000 0.299 4 F C 2.485 178.293 175.800 0.013 0.000 1.097 4 F CA 1.821 59.756 58.000 -0.109 0.000 1.264 4 F CB -0.736 38.182 39.000 -0.137 0.000 1.001 4 F HN 0.112 nan 8.300 nan 0.000 0.479 5 E N -0.109 120.131 120.200 0.067 0.000 2.077 5 E HA -0.271 3.804 4.350 -0.459 0.000 0.193 5 E C 2.220 178.746 176.600 -0.123 0.000 0.989 5 E CA 1.426 57.798 56.400 -0.047 0.000 0.800 5 E CB -0.305 29.300 29.700 -0.157 0.000 0.746 5 E HN 0.413 nan 8.360 nan 0.000 0.452 6 M N 0.643 120.090 119.600 -0.255 0.000 2.086 6 M HA -0.186 4.019 4.480 -0.459 0.000 0.261 6 M C 2.091 178.303 176.300 -0.148 0.000 1.067 6 M CA 1.522 56.615 55.300 -0.345 0.000 1.116 6 M CB 0.014 32.344 32.600 -0.450 0.000 1.348 6 M HN 0.128 nan 8.290 nan 0.000 0.407 7 L N -0.476 120.670 121.223 -0.127 0.000 2.093 7 L HA -0.173 3.892 4.340 -0.459 0.000 0.208 7 L C 2.632 179.443 176.870 -0.099 0.000 1.085 7 L CA 0.966 55.728 54.840 -0.130 0.000 0.755 7 L CB -0.540 41.354 42.059 -0.276 0.000 0.904 7 L HN 0.304 nan 8.230 nan 0.000 0.435 8 R N 0.031 120.505 120.500 -0.042 0.000 2.091 8 R HA -0.174 3.891 4.340 -0.459 0.000 0.238 8 R C 2.264 178.523 176.300 -0.068 0.000 1.136 8 R CA 1.523 57.542 56.100 -0.136 0.000 0.959 8 R CB -0.472 29.795 30.300 -0.054 0.000 0.856 8 R HN 0.338 nan 8.270 nan 0.000 0.437 9 I N 0.898 121.465 120.570 -0.005 0.000 2.179 9 I HA -0.282 3.613 4.170 -0.459 0.000 0.242 9 I C 1.624 177.779 176.117 0.063 0.000 1.088 9 I CA 1.364 62.695 61.300 0.051 0.000 1.357 9 I CB -0.223 37.870 38.000 0.154 0.000 1.051 9 I HN 0.098 nan 8.210 nan 0.000 0.409 10 D N 0.165 120.620 120.400 0.092 0.000 2.224 10 D HA -0.112 4.252 4.640 -0.459 0.000 0.205 10 D C 2.035 178.373 176.300 0.064 0.000 0.965 10 D CA 0.987 55.049 54.000 0.103 0.000 0.852 10 D CB -0.017 40.876 40.800 0.155 0.000 0.947 10 D HN 0.369 nan 8.370 nan 0.000 0.494 11 E N -0.084 120.126 120.200 0.017 0.000 2.389 11 E HA 0.207 4.281 4.350 -0.459 0.000 0.199 11 E C 1.426 178.017 176.600 -0.015 0.000 0.978 11 E CA 0.466 56.891 56.400 0.042 0.000 0.912 11 E CB 0.847 30.579 29.700 0.053 0.000 0.907 11 E HN 0.163 nan 8.360 nan 0.000 0.494 12 G N 1.897 110.658 108.800 -0.066 0.000 2.601 12 G HA2 -0.258 3.427 3.960 -0.459 0.000 0.252 12 G HA3 -0.258 3.427 3.960 -0.459 0.000 0.252 12 G C -0.650 174.184 174.900 -0.110 0.000 1.294 12 G CA 0.102 45.150 45.100 -0.088 0.000 0.912 12 G HN 0.240 nan 8.290 nan 0.000 0.574 13 L N -0.487 120.672 121.223 -0.107 0.000 2.505 13 L HA 0.859 4.924 4.340 -0.459 0.000 0.266 13 L C -0.366 176.452 176.870 -0.088 0.000 0.954 13 L CA -0.530 54.260 54.840 -0.083 0.000 0.852 13 L CB 1.927 43.942 42.059 -0.074 0.000 1.282 13 L HN 0.893 nan 8.230 nan 0.000 0.403 14 R N 4.913 125.386 120.500 -0.045 0.000 2.621 14 R HA 0.554 4.619 4.340 -0.459 0.000 0.284 14 R C -0.113 176.237 176.300 0.083 0.000 0.998 14 R CA -0.735 55.343 56.100 -0.037 0.000 0.895 14 R CB 1.961 32.127 30.300 -0.223 0.000 1.195 14 R HN 0.714 nan 8.270 nan 0.000 0.450 15 L N 0.759 122.019 121.223 0.062 0.000 2.585 15 L HA 0.305 4.370 4.340 -0.459 0.000 0.226 15 L C 0.566 177.491 176.870 0.092 0.000 1.113 15 L CA 0.452 55.335 54.840 0.072 0.000 0.876 15 L CB 0.095 42.177 42.059 0.038 0.000 1.072 15 L HN 0.349 nan 8.230 nan 0.000 0.468 16 K N 0.794 121.267 120.400 0.122 0.000 2.267 16 K HA 0.480 4.525 4.320 -0.459 0.000 0.246 16 K C -0.292 176.436 176.600 0.213 0.000 0.954 16 K CA -0.871 55.492 56.287 0.125 0.000 0.824 16 K CB 2.235 34.791 32.500 0.092 0.000 1.167 16 K HN -0.138 nan 8.250 nan 0.000 0.431 17 I N 4.434 125.096 120.570 0.154 0.000 2.845 17 I HA -0.106 3.788 4.170 -0.459 0.000 0.296 17 I C -0.143 176.137 176.117 0.271 0.000 1.216 17 I CA 0.632 62.025 61.300 0.154 0.000 1.438 17 I CB -0.191 37.842 38.000 0.054 0.000 1.342 17 I HN 0.559 nan 8.210 nan 0.000 0.577 18 Y N 4.077 124.471 120.300 0.157 0.000 2.715 18 Y HA 0.628 4.899 4.550 -0.464 0.000 0.331 18 Y C -1.096 174.898 175.900 0.157 0.000 1.197 18 Y CA -1.559 56.626 58.100 0.141 0.000 1.079 18 Y CB 0.934 39.444 38.460 0.085 0.000 1.298 18 Y HN 0.221 nan 8.280 nan 0.000 0.477 19 K N 2.357 122.882 120.400 0.209 0.000 2.213 19 K HA 0.196 4.241 4.320 -0.459 0.000 0.270 19 K C -1.053 175.623 176.600 0.127 0.000 1.002 19 K CA -0.790 55.505 56.287 0.014 0.000 0.868 19 K CB 1.063 33.518 32.500 -0.076 0.000 1.093 19 K HN 0.807 nan 8.250 nan 0.000 0.454 20 D N 0.831 121.248 120.400 0.028 0.000 2.393 20 D HA -0.083 4.281 4.640 -0.459 0.000 0.246 20 D C 1.025 177.377 176.300 0.086 0.000 1.275 20 D CA -0.248 53.839 54.000 0.145 0.000 0.979 20 D CB 0.212 41.084 40.800 0.120 0.000 1.101 20 D HN 0.533 nan 8.370 nan 0.000 0.505 21 T N -3.656 110.964 114.554 0.111 0.000 3.155 21 T HA -0.038 4.037 4.350 -0.459 0.000 0.264 21 T C 0.752 175.459 174.700 0.012 0.000 1.160 21 T CA 0.742 62.878 62.100 0.060 0.000 1.075 21 T CB -0.263 68.651 68.868 0.078 0.000 0.921 21 T HN 0.388 nan 8.240 nan 0.000 0.533 22 E N 0.275 120.463 120.200 -0.020 0.000 2.526 22 E HA 0.432 4.507 4.350 -0.459 0.000 0.208 22 E C 1.442 177.757 176.600 -0.474 0.000 0.997 22 E CA 0.415 56.733 56.400 -0.137 0.000 0.961 22 E CB 0.505 30.221 29.700 0.026 0.000 1.030 22 E HN 0.499 nan 8.360 nan 0.000 0.483 23 G N 0.049 108.621 108.800 -0.380 0.000 2.159 23 G HA2 -0.275 3.410 3.960 -0.459 0.000 0.227 23 G HA3 -0.275 3.410 3.960 -0.459 0.000 0.227 23 G C -0.328 174.258 174.900 -0.523 0.000 0.986 23 G CA -0.342 44.487 45.100 -0.451 0.000 0.651 23 G HN 0.265 nan 8.290 nan 0.000 0.523 24 Y N -0.451 119.758 120.300 -0.151 0.000 2.361 24 Y HA 0.614 4.886 4.550 -0.464 0.000 0.332 24 Y C 0.702 176.472 175.900 -0.217 0.000 1.101 24 Y CA -1.569 56.418 58.100 -0.189 0.000 1.137 24 Y CB 0.826 39.229 38.460 -0.096 0.000 1.207 24 Y HN 0.112 nan 8.280 nan 0.000 0.463 25 Y N 1.698 122.045 120.300 0.078 0.000 2.620 25 Y HA 0.155 4.431 4.550 -0.457 0.000 0.330 25 Y C 0.534 176.351 175.900 -0.139 0.000 1.186 25 Y CA 0.210 58.283 58.100 -0.046 0.000 1.467 25 Y CB 0.178 38.628 38.460 -0.017 0.000 1.262 25 Y HN 0.535 nan 8.280 nan 0.000 0.550 26 T N 4.403 118.863 114.554 -0.156 0.000 2.843 26 T HA 0.707 4.781 4.350 -0.459 0.000 0.302 26 T C -1.259 173.147 174.700 -0.490 0.000 1.232 26 T CA -0.724 61.147 62.100 -0.381 0.000 1.009 26 T CB 2.034 70.536 68.868 -0.610 0.000 1.254 26 T HN 0.531 nan 8.240 nan 0.000 0.504 27 I N -0.496 119.969 120.570 -0.175 0.000 3.066 27 I HA 0.551 4.446 4.170 -0.459 0.000 0.307 27 I C 0.569 176.866 176.117 0.299 0.000 1.366 27 I CA 0.311 61.690 61.300 0.132 0.000 0.972 27 I CB 1.617 39.694 38.000 0.128 0.000 1.307 27 I HN 0.929 nan 8.210 nan 0.000 0.470 28 G N 4.306 113.292 108.800 0.310 0.000 2.556 28 G HA2 -0.287 3.398 3.960 -0.459 0.000 0.283 28 G HA3 -0.287 3.398 3.960 -0.459 0.000 0.283 28 G C -0.063 174.960 174.900 0.204 0.000 1.177 28 G CA 0.364 45.587 45.100 0.205 0.000 0.978 28 G HN 0.722 nan 8.290 nan 0.000 0.554 29 I N 2.804 123.453 120.570 0.132 0.000 2.234 29 I HA 0.455 4.349 4.170 -0.459 0.000 0.287 29 I C 1.463 177.742 176.117 0.270 0.000 1.131 29 I CA 0.790 62.100 61.300 0.016 0.000 1.335 29 I CB -0.005 37.705 38.000 -0.485 0.000 1.511 29 I HN 1.740 nan 8.210 nan 0.000 0.588 30 G N 2.692 111.713 108.800 0.368 0.000 2.198 30 G HA2 -0.347 3.338 3.960 -0.459 0.000 0.260 30 G HA3 -0.347 3.338 3.960 -0.459 0.000 0.260 30 G C 0.195 175.232 174.900 0.228 0.000 1.025 30 G CA 0.014 45.347 45.100 0.389 0.000 0.769 30 G HN 0.753 nan 8.290 nan 0.000 0.507 31 H N -0.297 118.844 119.070 0.118 0.000 3.015 31 H HA 0.480 4.761 4.556 -0.458 0.000 0.268 31 H C 0.796 176.095 175.328 -0.049 0.000 1.113 31 H CA -0.669 55.386 56.048 0.013 0.000 1.479 31 H CB 0.320 30.116 29.762 0.056 0.000 1.493 31 H HN 0.395 nan 8.280 nan 0.000 0.486 32 L N 5.657 126.595 121.223 -0.475 0.000 2.513 32 L HA 0.023 4.088 4.340 -0.459 0.000 0.272 32 L C -0.071 176.545 176.870 -0.424 0.000 1.187 32 L CA 0.535 55.160 54.840 -0.359 0.000 0.895 32 L CB 0.243 42.121 42.059 -0.303 0.000 1.147 32 L HN 0.871 nan 8.230 nan 0.000 0.483 33 L N 3.103 124.229 121.223 -0.162 0.000 2.286 33 L HA 0.257 4.322 4.340 -0.459 0.000 0.203 33 L C 0.787 177.631 176.870 -0.044 0.000 1.068 33 L CA 0.683 55.491 54.840 -0.054 0.000 0.811 33 L CB 0.089 42.170 42.059 0.037 0.000 0.989 33 L HN 0.800 nan 8.230 nan 0.000 0.467 34 T N -1.556 112.986 114.554 -0.020 0.000 2.827 34 T HA 0.170 4.245 4.350 -0.459 0.000 0.328 34 T C -0.332 174.330 174.700 -0.063 0.000 1.598 34 T CA -0.605 61.478 62.100 -0.028 0.000 1.043 34 T CB 1.718 70.611 68.868 0.041 0.000 1.447 34 T HN 0.158 nan 8.240 nan 0.000 0.491 35 K N 1.443 121.744 120.400 -0.164 0.000 2.393 35 K HA 0.389 4.434 4.320 -0.459 0.000 0.193 35 K C 0.788 177.406 176.600 0.031 0.000 1.026 35 K CA 0.260 56.367 56.287 -0.300 0.000 1.064 35 K CB 0.216 32.416 32.500 -0.500 0.000 0.833 35 K HN 0.306 nan 8.250 nan 0.000 0.521 36 S N 1.835 117.573 115.700 0.063 0.000 2.549 36 S HA 0.159 4.354 4.470 -0.459 0.000 0.283 36 S C -1.855 172.861 174.600 0.193 0.000 1.320 36 S CA -1.436 56.829 58.200 0.109 0.000 1.058 36 S CB 0.649 63.898 63.200 0.082 0.000 0.882 36 S HN 0.190 nan 8.310 nan 0.000 0.498 37 P HA 0.068 nan 4.420 nan 0.000 0.252 37 P C -0.266 177.209 177.300 0.291 0.000 1.265 37 P CA 0.210 63.410 63.100 0.166 0.000 0.775 37 P CB -0.093 31.662 31.700 0.091 0.000 1.128 38 S N 0.387 116.246 115.700 0.265 0.000 2.422 38 S HA 0.207 4.402 4.470 -0.459 0.000 0.298 38 S C 0.969 175.603 174.600 0.058 0.000 1.118 38 S CA -0.722 57.576 58.200 0.164 0.000 1.083 38 S CB 0.168 63.414 63.200 0.077 0.000 0.971 38 S HN -0.112 nan 8.310 nan 0.000 0.478 39 L N 6.073 127.247 121.223 -0.081 0.000 2.131 39 L HA -0.026 4.038 4.340 -0.459 0.000 0.210 39 L C 1.855 178.550 176.870 -0.293 0.000 1.092 39 L CA 1.877 56.419 54.840 -0.497 0.000 0.759 39 L CB -0.937 40.923 42.059 -0.332 0.000 0.903 39 L HN 0.825 nan 8.230 nan 0.000 0.435 40 N N -0.751 117.871 118.700 -0.131 0.000 2.244 40 N HA -0.149 4.316 4.740 -0.459 0.000 0.183 40 N C 1.776 177.243 175.510 -0.071 0.000 1.016 40 N CA 0.928 53.927 53.050 -0.085 0.000 0.866 40 N CB -0.089 38.373 38.487 -0.042 0.000 0.980 40 N HN 0.515 nan 8.380 nan 0.000 0.430 41 A N 1.339 124.127 122.820 -0.053 0.000 1.933 41 A HA -0.008 4.037 4.320 -0.459 0.000 0.218 41 A C 2.340 179.900 177.584 -0.041 0.000 1.175 41 A CA 1.591 53.614 52.037 -0.025 0.000 0.628 41 A CB -0.596 18.413 19.000 0.014 0.000 0.814 41 A HN 0.340 nan 8.150 nan 0.000 0.444 42 A N -0.075 122.685 122.820 -0.099 0.000 1.898 42 A HA -0.139 3.906 4.320 -0.459 0.000 0.216 42 A C 2.114 179.644 177.584 -0.091 0.000 1.181 42 A CA 1.729 53.701 52.037 -0.109 0.000 0.620 42 A CB -0.394 18.428 19.000 -0.296 0.000 0.819 42 A HN 0.536 nan 8.150 nan 0.000 0.442 43 K N -0.041 120.287 120.400 -0.119 0.000 2.097 43 K HA -0.055 3.990 4.320 -0.459 0.000 0.205 43 K C 2.306 178.883 176.600 -0.039 0.000 1.050 43 K CA 1.454 57.696 56.287 -0.075 0.000 0.938 43 K CB -0.190 32.261 32.500 -0.081 0.000 0.718 43 K HN 0.417 nan 8.250 nan 0.000 0.442 44 S N 1.240 116.919 115.700 -0.036 0.000 2.383 44 S HA -0.103 4.091 4.470 -0.459 0.000 0.227 44 S C 1.715 176.311 174.600 -0.007 0.000 1.026 44 S CA 1.046 59.235 58.200 -0.018 0.000 0.981 44 S CB -0.092 63.098 63.200 -0.017 0.000 0.818 44 S HN 0.254 nan 8.310 nan 0.000 0.472 45 E N 1.018 121.216 120.200 -0.003 0.000 2.106 45 E HA -0.059 4.016 4.350 -0.459 0.000 0.192 45 E C 2.090 178.710 176.600 0.034 0.000 0.984 45 E CA 0.492 56.902 56.400 0.017 0.000 0.806 45 E CB -0.446 29.266 29.700 0.020 0.000 0.750 45 E HN 0.349 nan 8.360 nan 0.000 0.458 46 L N 1.932 123.169 121.223 0.024 0.000 1.994 46 L HA -0.172 3.893 4.340 -0.459 0.000 0.208 46 L C 1.477 178.353 176.870 0.009 0.000 1.071 46 L CA 1.979 56.835 54.840 0.027 0.000 0.745 46 L CB -0.575 41.493 42.059 0.015 0.000 0.892 46 L HN -0.097 nan 8.230 nan 0.000 0.431 47 D N -0.352 120.049 120.400 0.001 0.000 2.144 47 D HA -0.223 4.142 4.640 -0.459 0.000 0.199 47 D C 2.116 178.416 176.300 -0.000 0.000 0.984 47 D CA 1.352 55.351 54.000 -0.002 0.000 0.834 47 D CB -0.137 40.660 40.800 -0.005 0.000 0.955 47 D HN 0.442 nan 8.370 nan 0.000 0.465 48 K N 0.646 121.049 120.400 0.005 0.000 2.057 48 K HA -0.070 3.974 4.320 -0.459 0.000 0.206 48 K C 1.997 178.601 176.600 0.007 0.000 1.050 48 K CA 1.222 57.513 56.287 0.007 0.000 0.935 48 K CB -0.017 32.490 32.500 0.011 0.000 0.715 48 K HN 0.031 nan 8.250 nan 0.000 0.439 49 A N 1.234 124.062 122.820 0.012 0.000 1.898 49 A HA -0.100 3.945 4.320 -0.459 0.000 0.216 49 A C 1.958 179.525 177.584 -0.027 0.000 1.181 49 A CA 1.231 53.267 52.037 -0.002 0.000 0.620 49 A CB -0.305 18.692 19.000 -0.004 0.000 0.819 49 A HN 0.305 nan 8.150 nan 0.000 0.442 50 I N -1.808 118.748 120.570 -0.024 0.000 2.703 50 I HA 0.124 4.018 4.170 -0.459 0.000 0.259 50 I C 1.849 177.958 176.117 -0.012 0.000 1.151 50 I CA 1.426 62.712 61.300 -0.024 0.000 1.470 50 I CB -1.406 36.582 38.000 -0.020 0.000 1.112 50 I HN 0.537 nan 8.210 nan 0.000 0.437 51 G N 2.446 111.242 108.800 -0.008 0.000 2.134 51 G HA2 -0.224 3.461 3.960 -0.459 0.000 0.209 51 G HA3 -0.224 3.461 3.960 -0.459 0.000 0.209 51 G C 0.366 175.263 174.900 -0.004 0.000 0.993 51 G CA 0.301 45.399 45.100 -0.005 0.000 0.669 51 G HN 0.585 nan 8.290 nan 0.000 0.519 52 R N -1.911 118.587 120.500 -0.004 0.000 2.766 52 R HA 0.557 4.621 4.340 -0.459 0.000 0.270 52 R C -1.316 174.981 176.300 -0.004 0.000 1.035 52 R CA -1.079 55.019 56.100 -0.003 0.000 0.911 52 R CB 0.149 30.448 30.300 -0.003 0.000 1.243 52 R HN -0.055 nan 8.270 nan 0.000 0.460 53 N N 0.520 119.218 118.700 -0.003 0.000 2.421 53 N HA 0.144 4.609 4.740 -0.459 0.000 0.260 53 N C -0.004 175.504 175.510 -0.003 0.000 1.173 53 N CA -0.295 52.753 53.050 -0.004 0.000 0.960 53 N CB 0.514 38.998 38.487 -0.004 0.000 1.273 53 N HN 0.506 nan 8.380 nan 0.000 0.497 54 C N 0.484 119.782 119.300 -0.003 0.000 2.514 54 C HA 0.099 4.284 4.460 -0.459 0.000 0.271 54 C C 0.873 175.863 174.990 -0.000 0.000 1.399 54 C CA -0.490 58.528 59.018 -0.001 0.000 1.765 54 C CB -1.018 26.723 27.740 0.001 0.000 1.893 54 C HN 0.691 nan 8.230 nan 0.000 0.531 55 N N 0.434 119.131 118.700 -0.005 0.000 2.710 55 N HA -0.191 4.274 4.740 -0.459 0.000 0.249 55 N C 0.941 176.448 175.510 -0.005 0.000 1.059 55 N CA 1.382 54.428 53.050 -0.007 0.000 0.720 55 N CB -1.356 37.129 38.487 -0.003 0.000 0.983 55 N HN 0.874 nan 8.380 nan 0.000 0.544 56 G N -2.525 106.272 108.800 -0.006 0.000 2.143 56 G HA2 -0.280 3.405 3.960 -0.459 0.000 0.248 56 G HA3 -0.280 3.405 3.960 -0.459 0.000 0.248 56 G C -0.126 174.788 174.900 0.023 0.000 0.991 56 G CA 0.398 45.499 45.100 0.001 0.000 0.689 56 G HN 0.520 nan 8.290 nan 0.000 0.522 57 V N 1.538 121.465 119.914 0.022 0.000 2.686 57 V HA 0.763 4.608 4.120 -0.459 0.000 0.306 57 V C 0.465 176.574 176.094 0.025 0.000 1.065 57 V CA -0.445 61.873 62.300 0.030 0.000 0.894 57 V CB 1.968 33.805 31.823 0.024 0.000 1.004 57 V HN 0.703 nan 8.190 nan 0.000 0.424 58 I N 1.117 121.707 120.570 0.033 0.000 3.170 58 I HA 0.897 4.792 4.170 -0.459 0.000 0.312 58 I C 0.295 176.426 176.117 0.023 0.000 1.085 58 I CA -0.618 60.696 61.300 0.024 0.000 0.999 58 I CB 2.496 40.511 38.000 0.025 0.000 1.233 58 I HN 0.658 nan 8.210 nan 0.000 0.467 59 T N -0.955 113.609 114.554 0.017 0.000 2.897 59 T HA 0.328 4.403 4.350 -0.459 0.000 0.278 59 T C 0.721 175.432 174.700 0.018 0.000 0.981 59 T CA -0.365 61.744 62.100 0.015 0.000 0.973 59 T CB 1.823 70.697 68.868 0.010 0.000 1.092 59 T HN 0.857 nan 8.240 nan 0.000 0.543 60 K N 0.311 120.720 120.400 0.015 0.000 2.026 60 K HA -0.117 3.928 4.320 -0.459 0.000 0.208 60 K C 1.663 178.277 176.600 0.023 0.000 1.048 60 K CA 1.856 58.152 56.287 0.016 0.000 0.929 60 K CB -0.670 31.835 32.500 0.008 0.000 0.713 60 K HN 0.615 nan 8.250 nan 0.000 0.439 61 D N 0.582 120.993 120.400 0.018 0.000 2.144 61 D HA -0.141 4.224 4.640 -0.459 0.000 0.199 61 D C 1.724 178.039 176.300 0.025 0.000 0.984 61 D CA 1.199 55.211 54.000 0.020 0.000 0.834 61 D CB -0.088 40.718 40.800 0.010 0.000 0.955 61 D HN 0.429 nan 8.370 nan 0.000 0.465 62 E N 0.618 120.830 120.200 0.019 0.000 2.077 62 E HA -0.133 3.941 4.350 -0.459 0.000 0.193 62 E C 2.120 178.735 176.600 0.024 0.000 0.989 62 E CA 1.043 57.450 56.400 0.012 0.000 0.800 62 E CB -0.048 29.654 29.700 0.003 0.000 0.746 62 E HN 0.194 nan 8.360 nan 0.000 0.452 63 A N 1.469 124.313 122.820 0.039 0.000 1.908 63 A HA -0.229 3.816 4.320 -0.459 0.000 0.218 63 A C 1.991 179.650 177.584 0.125 0.000 1.181 63 A CA 1.376 53.452 52.037 0.066 0.000 0.627 63 A CB -0.322 18.711 19.000 0.055 0.000 0.818 63 A HN 0.102 nan 8.150 nan 0.000 0.445 64 E N -0.405 119.869 120.200 0.122 0.000 2.152 64 E HA -0.157 3.917 4.350 -0.459 0.000 0.192 64 E C 1.983 178.700 176.600 0.195 0.000 0.983 64 E CA 1.116 57.639 56.400 0.204 0.000 0.818 64 E CB -0.206 29.575 29.700 0.134 0.000 0.758 64 E HN 0.746 nan 8.360 nan 0.000 0.467 65 K N 1.141 121.605 120.400 0.107 0.000 2.026 65 K HA -0.105 3.940 4.320 -0.459 0.000 0.208 65 K C 2.289 178.945 176.600 0.093 0.000 1.048 65 K CA 0.800 57.131 56.287 0.073 0.000 0.929 65 K CB -0.084 32.434 32.500 0.030 0.000 0.713 65 K HN 0.044 nan 8.250 nan 0.000 0.439 66 L N 0.326 121.595 121.223 0.076 0.000 2.083 66 L HA -0.179 3.886 4.340 -0.459 0.000 0.209 66 L C 2.519 179.540 176.870 0.253 0.000 1.083 66 L CA 0.980 55.847 54.840 0.045 0.000 0.752 66 L CB -0.537 41.437 42.059 -0.141 0.000 0.899 66 L HN 0.226 nan 8.230 nan 0.000 0.433 67 F N 1.663 121.710 119.950 0.162 0.000 2.102 67 F HA -0.255 3.993 4.527 -0.465 0.000 0.298 67 F C 2.358 178.355 175.800 0.328 0.000 1.105 67 F CA 1.937 60.108 58.000 0.286 0.000 1.239 67 F CB -0.650 38.500 39.000 0.250 0.000 0.991 67 F HN 0.130 nan 8.300 nan 0.000 0.474 68 N N 0.133 118.959 118.700 0.210 0.000 2.104 68 N HA -0.270 4.195 4.740 -0.459 0.000 0.190 68 N C 1.870 177.452 175.510 0.120 0.000 1.024 68 N CA 1.618 54.756 53.050 0.147 0.000 0.853 68 N CB -0.423 38.103 38.487 0.065 0.000 1.008 68 N HN 0.395 nan 8.380 nan 0.000 0.424 69 Q N 0.331 120.200 119.800 0.116 0.000 2.167 69 Q HA -0.084 3.981 4.340 -0.459 0.000 0.202 69 Q C 0.934 176.994 176.000 0.099 0.000 0.970 69 Q CA 1.687 57.543 55.803 0.089 0.000 0.855 69 Q CB -0.265 28.516 28.738 0.073 0.000 0.911 69 Q HN 0.376 nan 8.270 nan 0.000 0.438 70 D N -0.906 119.593 120.400 0.164 0.000 2.149 70 D HA -0.077 4.288 4.640 -0.459 0.000 0.201 70 D C 1.789 178.189 176.300 0.167 0.000 0.972 70 D CA 1.038 55.124 54.000 0.144 0.000 0.835 70 D CB 0.050 40.963 40.800 0.189 0.000 0.966 70 D HN 0.178 nan 8.370 nan 0.000 0.476 71 V N 1.367 121.354 119.914 0.121 0.000 2.379 71 V HA -0.177 3.668 4.120 -0.459 0.000 0.245 71 V C 2.213 178.254 176.094 -0.089 0.000 1.044 71 V CA 1.551 63.790 62.300 -0.101 0.000 1.036 71 V CB -0.350 31.052 31.823 -0.703 0.000 0.664 71 V HN 0.202 nan 8.190 nan 0.000 0.453 72 D N 0.829 121.216 120.400 -0.022 0.000 2.092 72 D HA -0.218 4.147 4.640 -0.459 0.000 0.193 72 D C 2.154 178.454 176.300 0.001 0.000 0.994 72 D CA 1.946 55.947 54.000 0.001 0.000 0.828 72 D CB 0.120 40.940 40.800 0.034 0.000 0.963 72 D HN 0.383 nan 8.370 nan 0.000 0.450 73 A N 0.942 123.770 122.820 0.012 0.000 1.940 73 A HA -0.035 4.010 4.320 -0.459 0.000 0.219 73 A C 2.453 180.034 177.584 -0.004 0.000 1.176 73 A CA 2.480 54.519 52.037 0.003 0.000 0.631 73 A CB -0.787 18.211 19.000 -0.004 0.000 0.814 73 A HN 0.383 nan 8.150 nan 0.000 0.446 74 A N -0.664 122.157 122.820 0.001 0.000 1.898 74 A HA 0.038 4.082 4.320 -0.459 0.000 0.216 74 A C 2.223 179.809 177.584 0.003 0.000 1.181 74 A CA 1.667 53.710 52.037 0.009 0.000 0.620 74 A CB -0.892 18.143 19.000 0.059 0.000 0.819 74 A HN 0.374 nan 8.150 nan 0.000 0.442 75 V N 0.337 120.232 119.914 -0.032 0.000 2.343 75 V HA -0.268 3.576 4.120 -0.459 0.000 0.247 75 V C 2.647 178.776 176.094 0.059 0.000 1.051 75 V CA 2.217 64.521 62.300 0.007 0.000 1.036 75 V CB -0.820 30.967 31.823 -0.060 0.000 0.654 75 V HN 0.518 nan 8.190 nan 0.000 0.451 76 R N 0.101 120.615 120.500 0.024 0.000 2.115 76 R HA -0.073 3.992 4.340 -0.459 0.000 0.230 76 R C 2.450 178.753 176.300 0.005 0.000 1.111 76 R CA 1.321 57.430 56.100 0.014 0.000 0.976 76 R CB -0.754 29.552 30.300 0.010 0.000 0.870 76 R HN 0.592 nan 8.270 nan 0.000 0.445 77 G N 1.387 110.193 108.800 0.010 0.000 2.408 77 G HA2 -0.208 3.477 3.960 -0.459 0.000 0.217 77 G HA3 -0.208 3.477 3.960 -0.459 0.000 0.217 77 G C 1.472 176.380 174.900 0.014 0.000 1.150 77 G CA 0.385 45.489 45.100 0.007 0.000 0.776 77 G HN 0.144 nan 8.290 nan 0.000 0.542 78 I N 0.345 120.937 120.570 0.036 0.000 2.226 78 I HA -0.105 3.789 4.170 -0.459 0.000 0.245 78 I C 2.513 178.600 176.117 -0.050 0.000 1.100 78 I CA 0.479 61.805 61.300 0.043 0.000 1.374 78 I CB -0.065 38.036 38.000 0.169 0.000 1.057 78 I HN 0.066 nan 8.210 nan 0.000 0.413 79 L N 0.960 122.123 121.223 -0.101 0.000 2.141 79 L HA -0.147 3.918 4.340 -0.459 0.000 0.209 79 L C 2.612 179.439 176.870 -0.071 0.000 1.094 79 L CA 1.746 56.488 54.840 -0.164 0.000 0.763 79 L CB -1.024 40.938 42.059 -0.163 0.000 0.908 79 L HN 0.454 nan 8.230 nan 0.000 0.437 80 R N -0.988 119.491 120.500 -0.035 0.000 2.280 80 R HA 0.019 4.084 4.340 -0.459 0.000 0.195 80 R C 0.786 177.081 176.300 -0.008 0.000 0.935 80 R CA -0.035 56.054 56.100 -0.017 0.000 1.033 80 R CB -0.087 30.207 30.300 -0.010 0.000 0.964 80 R HN 0.143 nan 8.270 nan 0.000 0.489 81 N N 1.111 119.809 118.700 -0.004 0.000 2.419 81 N HA 0.135 4.600 4.740 -0.459 0.000 0.264 81 N C 0.252 175.768 175.510 0.010 0.000 1.031 81 N CA 0.189 53.242 53.050 0.006 0.000 0.951 81 N CB 1.856 40.352 38.487 0.014 0.000 1.101 81 N HN 0.262 nan 8.380 nan 0.000 0.488 82 A N 4.164 126.990 122.820 0.010 0.000 2.121 82 A HA -0.081 3.964 4.320 -0.459 0.000 0.218 82 A C 1.734 179.329 177.584 0.018 0.000 1.154 82 A CA 1.233 53.278 52.037 0.012 0.000 0.679 82 A CB 0.012 19.017 19.000 0.009 0.000 0.795 82 A HN 0.746 nan 8.150 nan 0.000 0.458 83 K N -0.971 119.443 120.400 0.023 0.000 2.356 83 K HA 0.301 4.346 4.320 -0.459 0.000 0.195 83 K C 1.248 177.871 176.600 0.039 0.000 1.037 83 K CA 0.302 56.606 56.287 0.029 0.000 1.014 83 K CB 0.106 32.626 32.500 0.033 0.000 0.815 83 K HN 0.439 nan 8.250 nan 0.000 0.507 84 L N 0.130 121.378 121.223 0.042 0.000 2.388 84 L HA 0.089 4.154 4.340 -0.459 0.000 0.209 84 L C 2.321 179.236 176.870 0.076 0.000 1.061 84 L CA 0.290 55.167 54.840 0.061 0.000 0.834 84 L CB -0.126 41.970 42.059 0.061 0.000 1.029 84 L HN 0.004 nan 8.230 nan 0.000 0.473 85 K N 1.088 121.517 120.400 0.049 0.000 2.032 85 K HA -0.175 3.870 4.320 -0.459 0.000 0.209 85 K C -0.615 176.062 176.600 0.129 0.000 1.048 85 K CA 1.663 57.992 56.287 0.070 0.000 0.927 85 K CB -0.693 31.823 32.500 0.026 0.000 0.712 85 K HN 0.142 nan 8.250 nan 0.000 0.441 86 P HA -0.118 nan 4.420 nan 0.000 0.218 86 P C 1.336 178.661 177.300 0.043 0.000 1.149 86 P CA 0.886 64.013 63.100 0.045 0.000 0.817 86 P CB 0.088 31.802 31.700 0.022 0.000 0.785 87 V N -0.817 119.136 119.914 0.066 0.000 2.307 87 V HA -0.271 3.574 4.120 -0.459 0.000 0.245 87 V C 2.381 178.533 176.094 0.097 0.000 1.045 87 V CA 1.845 64.190 62.300 0.076 0.000 1.024 87 V CB -1.629 30.245 31.823 0.085 0.000 0.651 87 V HN 0.070 nan 8.190 nan 0.000 0.449 88 Y N 1.714 121.982 120.300 -0.053 0.000 2.193 88 Y HA -0.300 3.972 4.550 -0.463 0.000 0.285 88 Y C 2.136 177.907 175.900 -0.216 0.000 1.166 88 Y CA 2.140 60.114 58.100 -0.210 0.000 1.181 88 Y CB -0.399 37.851 38.460 -0.349 0.000 0.976 88 Y HN 0.293 nan 8.280 nan 0.000 0.520 89 D N -0.538 119.702 120.400 -0.267 0.000 2.350 89 D HA -0.082 4.283 4.640 -0.459 0.000 0.216 89 D C 1.633 177.808 176.300 -0.208 0.000 0.968 89 D CA 1.148 54.940 54.000 -0.347 0.000 0.894 89 D CB 0.066 40.780 40.800 -0.143 0.000 0.909 89 D HN 0.359 nan 8.370 nan 0.000 0.520 90 S N -0.582 115.061 115.700 -0.096 0.000 2.540 90 S HA 0.199 4.394 4.470 -0.459 0.000 0.218 90 S C 0.750 175.439 174.600 0.149 0.000 0.977 90 S CA -0.257 57.959 58.200 0.026 0.000 0.918 90 S CB 0.884 64.117 63.200 0.055 0.000 0.806 90 S HN 0.139 nan 8.310 nan 0.000 0.496 91 L N 3.039 124.279 121.223 0.029 0.000 2.295 91 L HA 0.435 4.500 4.340 -0.459 0.000 0.285 91 L C 0.056 176.908 176.870 -0.031 0.000 1.035 91 L CA -1.009 53.876 54.840 0.074 0.000 0.806 91 L CB 1.079 43.226 42.059 0.145 0.000 1.214 91 L HN 0.154 nan 8.230 nan 0.000 0.426 92 D N 2.211 122.596 120.400 -0.025 0.000 2.398 92 D HA 0.175 4.539 4.640 -0.459 0.000 0.264 92 D C 1.074 177.400 176.300 0.042 0.000 1.263 92 D CA -0.043 53.942 54.000 -0.026 0.000 1.037 92 D CB 0.708 41.474 40.800 -0.056 0.000 1.101 92 D HN 0.482 nan 8.370 nan 0.000 0.551 93 A N -0.551 122.306 122.820 0.062 0.000 1.902 93 A HA -0.080 3.965 4.320 -0.459 0.000 0.217 93 A C 2.283 179.922 177.584 0.093 0.000 1.181 93 A CA 1.712 53.840 52.037 0.152 0.000 0.623 93 A CB -0.989 18.096 19.000 0.141 0.000 0.818 93 A HN 0.366 nan 8.150 nan 0.000 0.443 94 V N -0.169 119.702 119.914 -0.071 0.000 2.323 94 V HA -0.209 3.636 4.120 -0.459 0.000 0.244 94 V C 2.586 178.462 176.094 -0.363 0.000 1.041 94 V CA 2.064 64.163 62.300 -0.335 0.000 1.025 94 V CB -0.782 30.680 31.823 -0.602 0.000 0.656 94 V HN 0.512 nan 8.190 nan 0.000 0.451 95 R N -1.329 119.017 120.500 -0.256 0.000 2.120 95 R HA -0.206 3.858 4.340 -0.459 0.000 0.234 95 R C 2.120 178.435 176.300 0.024 0.000 1.123 95 R CA 1.741 57.721 56.100 -0.199 0.000 0.975 95 R CB -0.392 29.789 30.300 -0.197 0.000 0.866 95 R HN 0.619 nan 8.270 nan 0.000 0.446 96 W N 1.109 122.365 121.300 -0.073 0.000 2.363 96 W HA -0.192 4.190 4.660 -0.463 0.000 0.296 96 W C 1.797 178.294 176.519 -0.036 0.000 1.212 96 W CA 0.194 57.557 57.345 0.031 0.000 1.260 96 W CB -0.718 28.802 29.460 0.101 0.000 1.131 96 W HN 0.029 nan 8.180 nan 0.000 0.530 97 C N 0.459 119.713 119.300 -0.078 0.000 2.413 97 C HA -0.145 4.040 4.460 -0.459 0.000 0.276 97 C C 3.081 177.920 174.990 -0.252 0.000 1.248 97 C CA 1.820 60.715 59.018 -0.205 0.000 1.742 97 C CB -1.659 26.067 27.740 -0.023 0.000 2.017 97 C HN 0.428 nan 8.230 nan 0.000 0.481 98 A N -0.055 122.523 122.820 -0.402 0.000 1.908 98 A HA -0.161 3.883 4.320 -0.459 0.000 0.218 98 A C 2.042 179.376 177.584 -0.417 0.000 1.181 98 A CA 1.764 53.401 52.037 -0.667 0.000 0.627 98 A CB -0.626 17.419 19.000 -1.593 0.000 0.818 98 A HN 0.503 nan 8.150 nan 0.000 0.445 99 L N -0.100 121.073 121.223 -0.084 0.000 2.056 99 L HA -0.059 4.005 4.340 -0.459 0.000 0.207 99 L C 2.230 179.149 176.870 0.081 0.000 1.078 99 L CA 1.615 56.607 54.840 0.254 0.000 0.749 99 L CB -0.405 41.943 42.059 0.481 0.000 0.901 99 L HN 0.438 nan 8.230 nan 0.000 0.433 100 I N -0.315 120.229 120.570 -0.043 0.000 2.226 100 I HA -0.312 3.582 4.170 -0.459 0.000 0.245 100 I C 2.383 178.466 176.117 -0.057 0.000 1.100 100 I CA 1.348 62.572 61.300 -0.126 0.000 1.374 100 I CB -0.654 37.116 38.000 -0.383 0.000 1.057 100 I HN 0.437 nan 8.210 nan 0.000 0.413 101 N N 1.372 120.019 118.700 -0.087 0.000 2.069 101 N HA -0.208 4.257 4.740 -0.459 0.000 0.191 101 N C 1.961 177.517 175.510 0.077 0.000 1.031 101 N CA 1.837 54.876 53.050 -0.018 0.000 0.852 101 N CB -0.111 38.359 38.487 -0.028 0.000 1.018 101 N HN 0.292 nan 8.380 nan 0.000 0.423 102 M N 0.002 119.600 119.600 -0.004 0.000 2.086 102 M HA -0.138 4.067 4.480 -0.459 0.000 0.261 102 M C 2.224 178.482 176.300 -0.070 0.000 1.067 102 M CA 1.161 56.382 55.300 -0.132 0.000 1.116 102 M CB -0.206 32.194 32.600 -0.334 0.000 1.348 102 M HN -0.042 nan 8.290 nan 0.000 0.407 103 V N -0.239 119.667 119.914 -0.012 0.000 2.427 103 V HA -0.261 3.584 4.120 -0.459 0.000 0.248 103 V C 2.074 178.203 176.094 0.058 0.000 1.051 103 V CA 1.723 64.030 62.300 0.011 0.000 1.048 103 V CB -0.799 31.040 31.823 0.027 0.000 0.666 103 V HN 0.372 nan 8.190 nan 0.000 0.456 104 F N 0.650 120.579 119.950 -0.035 0.000 2.134 104 F HA -0.247 4.000 4.527 -0.467 0.000 0.299 104 F C 2.614 178.434 175.800 0.033 0.000 1.097 104 F CA 2.375 60.374 58.000 -0.002 0.000 1.264 104 F CB -0.074 38.928 39.000 0.004 0.000 1.001 104 F HN 0.121 nan 8.300 nan 0.000 0.479 105 Q N -0.565 119.414 119.800 0.299 0.000 2.083 105 Q HA -0.137 3.928 4.340 -0.459 0.000 0.198 105 Q C 1.601 177.673 176.000 0.121 0.000 0.969 105 Q CA 1.481 57.432 55.803 0.248 0.000 0.838 105 Q CB 0.099 29.022 28.738 0.308 0.000 0.900 105 Q HN 0.368 nan 8.270 nan 0.000 0.436 106 M N -0.758 118.878 119.600 0.061 0.000 2.308 106 M HA 0.294 4.499 4.480 -0.459 0.000 0.269 106 M C 0.567 176.874 176.300 0.012 0.000 1.040 106 M CA 0.767 56.101 55.300 0.057 0.000 1.024 106 M CB 1.171 33.803 32.600 0.053 0.000 1.465 106 M HN 0.240 nan 8.290 nan 0.000 0.517 107 G N 1.808 110.594 108.800 -0.023 0.000 2.712 107 G HA2 -0.195 3.490 3.960 -0.459 0.000 0.686 107 G HA3 -0.195 3.490 3.960 -0.459 0.000 0.686 107 G C 0.247 175.138 174.900 -0.014 0.000 1.321 107 G CA 0.049 45.124 45.100 -0.040 0.000 0.813 107 G HN 0.438 nan 8.290 nan 0.000 0.599 108 E N -0.465 119.726 120.200 -0.016 0.000 2.049 108 E HA -0.187 3.888 4.350 -0.459 0.000 0.198 108 E C 2.474 179.085 176.600 0.018 0.000 1.007 108 E CA 2.350 58.751 56.400 0.002 0.000 0.809 108 E CB -0.257 29.441 29.700 -0.003 0.000 0.749 108 E HN 0.628 nan 8.360 nan 0.000 0.450 109 T N -0.130 114.430 114.554 0.011 0.000 2.708 109 T HA -0.115 3.960 4.350 -0.459 0.000 0.266 109 T C 1.704 176.435 174.700 0.052 0.000 1.037 109 T CA 1.222 63.335 62.100 0.022 0.000 1.146 109 T CB -0.688 68.182 68.868 0.004 0.000 0.865 109 T HN 0.443 nan 8.240 nan 0.000 0.435 110 G N 1.083 109.920 108.800 0.061 0.000 2.446 110 G HA2 -0.187 3.498 3.960 -0.459 0.000 0.217 110 G HA3 -0.187 3.498 3.960 -0.459 0.000 0.217 110 G C 1.704 176.753 174.900 0.249 0.000 1.168 110 G CA 0.991 46.165 45.100 0.123 0.000 0.771 110 G HN 0.443 nan 8.290 nan 0.000 0.551 111 V N 1.568 121.576 119.914 0.156 0.000 2.358 111 V HA -0.080 3.765 4.120 -0.459 0.000 0.246 111 V C 3.298 179.510 176.094 0.196 0.000 1.047 111 V CA 1.801 64.166 62.300 0.109 0.000 1.035 111 V CB -0.823 30.945 31.823 -0.091 0.000 0.658 111 V HN 0.467 nan 8.190 nan 0.000 0.452 112 A N 0.602 123.495 122.820 0.121 0.000 2.131 112 A HA -0.081 3.964 4.320 -0.459 0.000 0.220 112 A C 2.242 179.899 177.584 0.121 0.000 1.158 112 A CA 1.654 53.750 52.037 0.098 0.000 0.665 112 A CB -0.862 18.172 19.000 0.058 0.000 0.795 112 A HN 0.564 nan 8.150 nan 0.000 0.460 113 G N -1.911 106.980 108.800 0.153 0.000 2.744 113 G HA2 0.137 3.822 3.960 -0.459 0.000 0.211 113 G HA3 0.137 3.822 3.960 -0.459 0.000 0.211 113 G C 0.310 175.246 174.900 0.060 0.000 1.143 113 G CA -0.143 45.002 45.100 0.075 0.000 0.788 113 G HN 0.371 nan 8.290 nan 0.000 0.534 114 F N 2.474 122.417 119.950 -0.012 0.000 2.651 114 F HA 0.199 4.456 4.527 -0.451 0.000 0.369 114 F C 1.976 177.769 175.800 -0.012 0.000 1.187 114 F CA -0.181 57.813 58.000 -0.009 0.000 1.335 114 F CB -0.462 38.522 39.000 -0.028 0.000 1.707 114 F HN -0.074 nan 8.300 nan 0.000 0.637 115 T N -0.624 113.986 114.554 0.094 0.000 2.665 115 T HA -0.238 3.837 4.350 -0.459 0.000 0.268 115 T C 2.026 176.756 174.700 0.049 0.000 1.035 115 T CA 1.718 63.852 62.100 0.058 0.000 1.151 115 T CB -0.048 68.833 68.868 0.022 0.000 0.862 115 T HN 0.354 nan 8.240 nan 0.000 0.438 116 N N 0.782 119.510 118.700 0.047 0.000 2.135 116 N HA 0.032 4.496 4.740 -0.459 0.000 0.186 116 N C 2.263 177.795 175.510 0.035 0.000 1.027 116 N CA 0.918 53.986 53.050 0.030 0.000 0.849 116 N CB -0.517 37.983 38.487 0.022 0.000 1.002 116 N HN 0.256 nan 8.380 nan 0.000 0.425 117 S N 1.443 117.192 115.700 0.082 0.000 2.382 117 S HA 0.014 4.209 4.470 -0.459 0.000 0.228 117 S C 2.145 176.737 174.600 -0.014 0.000 1.027 117 S CA 0.624 58.859 58.200 0.058 0.000 0.991 117 S CB -0.265 63.025 63.200 0.150 0.000 0.823 117 S HN 0.235 nan 8.310 nan 0.000 0.469 118 L N 1.011 122.245 121.223 0.017 0.000 2.046 118 L HA -0.121 3.944 4.340 -0.459 0.000 0.208 118 L C 2.771 179.624 176.870 -0.028 0.000 1.077 118 L CA 1.358 56.188 54.840 -0.016 0.000 0.747 118 L CB -0.447 41.629 42.059 0.028 0.000 0.896 118 L HN 0.261 nan 8.230 nan 0.000 0.432 119 R N 0.221 120.710 120.500 -0.019 0.000 2.081 119 R HA -0.171 3.894 4.340 -0.459 0.000 0.235 119 R C 2.323 178.580 176.300 -0.072 0.000 1.131 119 R CA 1.508 57.586 56.100 -0.037 0.000 0.960 119 R CB -0.140 30.144 30.300 -0.027 0.000 0.856 119 R HN 0.296 nan 8.270 nan 0.000 0.436 120 M N 0.401 119.956 119.600 -0.074 0.000 2.117 120 M HA -0.177 4.028 4.480 -0.459 0.000 0.262 120 M C 2.247 178.441 176.300 -0.178 0.000 1.065 120 M CA 1.578 56.809 55.300 -0.114 0.000 1.114 120 M CB -0.214 32.339 32.600 -0.078 0.000 1.361 120 M HN 0.179 nan 8.290 nan 0.000 0.408 121 L N -0.275 120.870 121.223 -0.129 0.000 2.046 121 L HA -0.244 3.821 4.340 -0.459 0.000 0.208 121 L C 2.712 179.515 176.870 -0.112 0.000 1.077 121 L CA 1.479 56.270 54.840 -0.083 0.000 0.747 121 L CB -0.780 41.232 42.059 -0.080 0.000 0.896 121 L HN 0.432 nan 8.230 nan 0.000 0.432 122 Q N 0.224 119.973 119.800 -0.084 0.000 2.135 122 Q HA -0.257 3.808 4.340 -0.459 0.000 0.204 122 Q C 1.843 177.760 176.000 -0.138 0.000 0.981 122 Q CA 1.578 57.340 55.803 -0.069 0.000 0.856 122 Q CB 0.055 28.766 28.738 -0.045 0.000 0.902 122 Q HN 0.566 nan 8.270 nan 0.000 0.425 123 Q N -0.258 119.424 119.800 -0.198 0.000 2.365 123 Q HA 0.043 4.108 4.340 -0.459 0.000 0.203 123 Q C -0.441 175.315 176.000 -0.406 0.000 0.929 123 Q CA 0.116 55.779 55.803 -0.233 0.000 0.948 123 Q CB 0.446 29.077 28.738 -0.178 0.000 1.043 123 Q HN 0.243 nan 8.270 nan 0.000 0.505 124 K N 0.162 120.151 120.400 -0.686 0.000 3.160 124 K HA -0.202 3.843 4.320 -0.459 0.000 0.280 124 K C -0.621 175.114 176.600 -1.441 0.000 1.154 124 K CA 0.527 55.938 56.287 -1.460 0.000 0.822 124 K CB -1.218 30.810 32.500 -0.787 0.000 1.239 124 K HN 0.243 nan 8.250 nan 0.000 0.489 125 R N 0.400 120.394 120.500 -0.843 0.000 3.701 125 R HA 0.072 4.137 4.340 -0.459 0.000 0.210 125 R C 0.627 176.754 176.300 -0.288 0.000 1.598 125 R CA -0.221 55.594 56.100 -0.475 0.000 1.427 125 R CB -0.249 29.899 30.300 -0.253 0.000 1.339 125 R HN 0.297 nan 8.270 nan 0.000 0.720 126 W N 0.596 121.893 121.300 -0.004 0.000 2.355 126 W HA -0.149 4.232 4.660 -0.465 0.000 0.309 126 W C 1.385 177.915 176.519 0.019 0.000 1.206 126 W CA 0.217 57.569 57.345 0.012 0.000 1.284 126 W CB 0.007 29.488 29.460 0.035 0.000 1.145 126 W HN 0.353 nan 8.180 nan 0.000 0.502 127 D N 0.404 120.931 120.400 0.211 0.000 2.117 127 D HA -0.149 4.216 4.640 -0.459 0.000 0.198 127 D C 1.822 178.169 176.300 0.079 0.000 0.982 127 D CA 1.365 55.444 54.000 0.132 0.000 0.828 127 D CB -0.519 40.336 40.800 0.092 0.000 0.967 127 D HN 0.319 nan 8.370 nan 0.000 0.464 128 E N 0.702 120.923 120.200 0.035 0.000 2.058 128 E HA -0.158 3.917 4.350 -0.459 0.000 0.194 128 E C 2.110 178.724 176.600 0.024 0.000 0.997 128 E CA 1.054 57.460 56.400 0.010 0.000 0.801 128 E CB -0.050 29.633 29.700 -0.029 0.000 0.746 128 E HN 0.177 nan 8.360 nan 0.000 0.450 129 A N 1.505 124.343 122.820 0.030 0.000 1.902 129 A HA -0.139 3.906 4.320 -0.459 0.000 0.217 129 A C 2.402 180.032 177.584 0.076 0.000 1.181 129 A CA 1.758 53.813 52.037 0.030 0.000 0.623 129 A CB -0.668 18.331 19.000 -0.002 0.000 0.818 129 A HN 0.303 nan 8.150 nan 0.000 0.443 130 A N -0.529 122.363 122.820 0.121 0.000 1.883 130 A HA -0.057 3.988 4.320 -0.459 0.000 0.217 130 A C 2.248 179.884 177.584 0.086 0.000 1.186 130 A CA 1.936 54.059 52.037 0.143 0.000 0.624 130 A CB -1.068 18.026 19.000 0.156 0.000 0.822 130 A HN 0.421 nan 8.150 nan 0.000 0.444 131 V N 0.907 120.852 119.914 0.052 0.000 2.332 131 V HA -0.292 3.553 4.120 -0.459 0.000 0.248 131 V C 2.445 178.544 176.094 0.008 0.000 1.055 131 V CA 2.229 64.536 62.300 0.011 0.000 1.038 131 V CB -0.953 30.875 31.823 0.009 0.000 0.651 131 V HN 0.708 nan 8.190 nan 0.000 0.450 132 N N -0.091 118.632 118.700 0.038 0.000 2.120 132 N HA -0.121 4.344 4.740 -0.459 0.000 0.188 132 N C 1.897 177.473 175.510 0.110 0.000 1.024 132 N CA 1.290 54.373 53.050 0.056 0.000 0.852 132 N CB -0.055 38.468 38.487 0.059 0.000 1.003 132 N HN 0.398 nan 8.380 nan 0.000 0.424 133 L N 0.767 122.089 121.223 0.165 0.000 2.191 133 L HA -0.109 3.956 4.340 -0.459 0.000 0.212 133 L C 2.351 179.372 176.870 0.252 0.000 1.103 133 L CA 0.845 55.879 54.840 0.323 0.000 0.769 133 L CB -0.313 41.995 42.059 0.414 0.000 0.908 133 L HN 0.181 nan 8.230 nan 0.000 0.438 134 A N -0.479 122.331 122.820 -0.018 0.000 2.168 134 A HA -0.129 3.916 4.320 -0.459 0.000 0.215 134 A C 2.091 179.465 177.584 -0.352 0.000 1.152 134 A CA 0.994 52.739 52.037 -0.487 0.000 0.716 134 A CB -0.235 18.397 19.000 -0.613 0.000 0.794 134 A HN 0.313 nan 8.150 nan 0.000 0.465 135 K N 0.719 121.078 120.400 -0.068 0.000 2.444 135 K HA 0.048 4.093 4.320 -0.459 0.000 0.193 135 K C 0.647 177.296 176.600 0.081 0.000 1.024 135 K CA 0.456 56.738 56.287 -0.009 0.000 1.077 135 K CB 0.188 32.692 32.500 0.007 0.000 0.833 135 K HN 0.582 nan 8.250 nan 0.000 0.517 136 S N 0.007 115.820 115.700 0.188 0.000 2.617 136 S HA 0.178 4.373 4.470 -0.459 0.000 0.269 136 S C 0.975 175.733 174.600 0.263 0.000 1.292 136 S CA -0.775 57.579 58.200 0.257 0.000 1.010 136 S CB 1.877 65.381 63.200 0.506 0.000 0.944 136 S HN 0.083 nan 8.310 nan 0.000 0.536 137 R N 0.508 121.132 120.500 0.207 0.000 2.096 137 R HA -0.092 3.973 4.340 -0.459 0.000 0.235 137 R C 1.928 178.394 176.300 0.277 0.000 1.127 137 R CA 2.021 58.234 56.100 0.189 0.000 0.968 137 R CB -1.126 29.252 30.300 0.130 0.000 0.861 137 R HN 0.888 nan 8.270 nan 0.000 0.440 138 W N 0.176 121.601 121.300 0.209 0.000 2.317 138 W HA -0.316 4.459 4.660 0.192 0.000 0.318 138 W C 1.858 178.505 176.519 0.214 0.000 1.227 138 W CA 2.119 59.613 57.345 0.248 0.000 1.269 138 W CB -1.179 28.526 29.460 0.408 0.000 1.155 138 W HN 0.256 nan 8.180 nan 0.000 0.484 139 Y N 1.591 121.835 120.300 -0.092 0.000 2.128 139 Y HA -0.334 3.890 4.550 -0.543 0.000 0.284 139 Y C 2.590 178.378 175.900 -0.187 0.000 1.154 139 Y CA 2.768 60.660 58.100 -0.347 0.000 1.149 139 Y CB -1.174 37.201 38.460 -0.142 0.000 0.976 139 Y HN 0.155 nan 8.280 nan 0.000 0.505 140 N N -0.683 118.093 118.700 0.127 0.000 2.149 140 N HA -0.217 4.247 4.740 -0.459 0.000 0.188 140 N C 1.703 177.179 175.510 -0.057 0.000 1.019 140 N CA 1.726 54.812 53.050 0.060 0.000 0.857 140 N CB -0.095 38.455 38.487 0.105 0.000 0.997 140 N HN 0.334 nan 8.380 nan 0.000 0.426 141 Q N -0.980 118.793 119.800 -0.045 0.000 2.096 141 Q HA 0.032 4.097 4.340 -0.459 0.000 0.197 141 Q C 0.402 176.336 176.000 -0.110 0.000 0.964 141 Q CA 1.374 57.150 55.803 -0.045 0.000 0.838 141 Q CB -0.195 28.560 28.738 0.030 0.000 0.906 141 Q HN 0.558 nan 8.270 nan 0.000 0.444 142 T N -2.022 112.403 114.554 -0.216 0.000 3.410 142 T HA 0.296 4.371 4.350 -0.459 0.000 0.328 142 T C -2.280 172.128 174.700 -0.486 0.000 1.567 142 T CA -1.540 60.403 62.100 -0.262 0.000 1.626 142 T CB 1.412 70.193 68.868 -0.145 0.000 0.939 142 T HN -0.074 nan 8.240 nan 0.000 0.656 143 P HA -0.097 nan 4.420 nan 0.000 0.217 143 P C 1.125 178.078 177.300 -0.577 0.000 1.151 143 P CA 0.995 63.568 63.100 -0.878 0.000 0.828 143 P CB 0.177 31.484 31.700 -0.655 0.000 0.788 144 N N -0.145 118.354 118.700 -0.334 0.000 2.058 144 N HA -0.152 4.313 4.740 -0.459 0.000 0.191 144 N C 2.212 177.601 175.510 -0.202 0.000 1.037 144 N CA 0.777 53.696 53.050 -0.219 0.000 0.848 144 N CB -0.331 38.067 38.487 -0.149 0.000 1.021 144 N HN 0.067 nan 8.380 nan 0.000 0.422 145 R N 1.042 121.432 120.500 -0.183 0.000 2.075 145 R HA -0.023 4.042 4.340 -0.459 0.000 0.232 145 R C 2.156 178.391 176.300 -0.107 0.000 1.126 145 R CA 1.251 57.299 56.100 -0.087 0.000 0.963 145 R CB -0.190 30.115 30.300 0.010 0.000 0.858 145 R HN 0.169 nan 8.270 nan 0.000 0.435 146 A N 1.330 123.919 122.820 -0.385 0.000 1.902 146 A HA -0.208 3.837 4.320 -0.459 0.000 0.217 146 A C 2.095 179.584 177.584 -0.158 0.000 1.181 146 A CA 1.675 53.335 52.037 -0.628 0.000 0.623 146 A CB -0.468 17.731 19.000 -1.336 0.000 0.818 146 A HN 0.394 nan 8.150 nan 0.000 0.443 147 K N -0.485 119.832 120.400 -0.138 0.000 2.063 147 K HA -0.159 3.886 4.320 -0.459 0.000 0.208 147 K C 2.344 178.961 176.600 0.028 0.000 1.048 147 K CA 1.466 57.777 56.287 0.040 0.000 0.928 147 K CB -0.166 32.329 32.500 -0.009 0.000 0.713 147 K HN 0.453 nan 8.250 nan 0.000 0.442 148 R N -0.036 120.434 120.500 -0.050 0.000 2.073 148 R HA -0.116 3.949 4.340 -0.459 0.000 0.234 148 R C 2.293 178.661 176.300 0.113 0.000 1.134 148 R CA 1.600 57.641 56.100 -0.097 0.000 0.952 148 R CB -0.461 29.611 30.300 -0.380 0.000 0.850 148 R HN 0.072 nan 8.270 nan 0.000 0.433 149 V N 1.435 121.472 119.914 0.206 0.000 2.343 149 V HA -0.232 3.612 4.120 -0.459 0.000 0.247 149 V C 2.278 178.504 176.094 0.219 0.000 1.051 149 V CA 1.690 64.132 62.300 0.238 0.000 1.036 149 V CB -0.381 31.696 31.823 0.423 0.000 0.654 149 V HN 0.274 nan 8.190 nan 0.000 0.451 150 I N -0.142 120.632 120.570 0.340 0.000 2.226 150 I HA -0.237 3.658 4.170 -0.459 0.000 0.245 150 I C 2.530 178.796 176.117 0.248 0.000 1.100 150 I CA 1.802 63.337 61.300 0.391 0.000 1.374 150 I CB -0.575 37.626 38.000 0.336 0.000 1.057 150 I HN 0.292 nan 8.210 nan 0.000 0.413 151 T N 0.003 114.644 114.554 0.145 0.000 2.833 151 T HA -0.158 3.917 4.350 -0.459 0.000 0.269 151 T C 1.872 176.586 174.700 0.023 0.000 1.054 151 T CA 1.943 64.092 62.100 0.081 0.000 1.135 151 T CB -0.274 68.622 68.868 0.047 0.000 0.869 151 T HN 0.399 nan 8.240 nan 0.000 0.466 152 T N 1.383 115.930 114.554 -0.012 0.000 2.737 152 T HA 0.019 4.094 4.350 -0.459 0.000 0.265 152 T C 1.608 176.168 174.700 -0.233 0.000 1.038 152 T CA 0.977 62.959 62.100 -0.198 0.000 1.144 152 T CB -0.551 68.153 68.868 -0.272 0.000 0.866 152 T HN 0.385 nan 8.240 nan 0.000 0.434 153 F N 1.099 120.995 119.950 -0.090 0.000 2.134 153 F HA -0.067 4.152 4.527 -0.514 0.000 0.299 153 F C 2.834 178.536 175.800 -0.163 0.000 1.097 153 F CA 0.980 58.910 58.000 -0.118 0.000 1.264 153 F CB -0.097 38.938 39.000 0.057 0.000 1.001 153 F HN -0.027 nan 8.300 nan 0.000 0.479 154 R N 0.207 120.805 120.500 0.165 0.000 2.075 154 R HA -0.142 3.923 4.340 -0.459 0.000 0.232 154 R C 2.130 178.425 176.300 -0.009 0.000 1.126 154 R CA 1.992 58.176 56.100 0.141 0.000 0.963 154 R CB -0.378 30.011 30.300 0.148 0.000 0.858 154 R HN 0.350 nan 8.270 nan 0.000 0.435 155 T N -4.379 110.127 114.554 -0.080 0.000 3.015 155 T HA 0.197 4.271 4.350 -0.459 0.000 0.250 155 T C 1.293 175.861 174.700 -0.219 0.000 1.057 155 T CA 0.506 62.540 62.100 -0.109 0.000 1.066 155 T CB 0.612 69.443 68.868 -0.062 0.000 0.959 155 T HN 0.391 nan 8.240 nan 0.000 0.488 156 G N 1.928 110.532 108.800 -0.326 0.000 2.179 156 G HA2 -0.236 3.449 3.960 -0.459 0.000 0.257 156 G HA3 -0.236 3.449 3.960 -0.459 0.000 0.257 156 G C 0.250 174.936 174.900 -0.357 0.000 1.010 156 G CA 0.880 45.745 45.100 -0.391 0.000 0.736 156 G HN 1.240 nan 8.290 nan 0.000 0.513 157 T N -4.570 109.793 114.554 -0.319 0.000 2.927 157 T HA 0.585 4.660 4.350 -0.459 0.000 0.286 157 T C 0.423 174.919 174.700 -0.340 0.000 1.040 157 T CA -0.555 61.386 62.100 -0.264 0.000 1.010 157 T CB 1.421 70.245 68.868 -0.074 0.000 1.177 157 T HN 0.285 nan 8.240 nan 0.000 0.546 158 W N 0.244 121.557 121.300 0.021 0.000 3.325 158 W HA 0.259 4.640 4.660 -0.465 0.000 0.370 158 W C 0.839 177.422 176.519 0.106 0.000 1.169 158 W CA -0.583 56.804 57.345 0.070 0.000 1.874 158 W CB 0.088 29.568 29.460 0.033 0.000 1.076 158 W HN 0.748 nan 8.180 nan 0.000 0.684 159 D N 0.770 121.294 120.400 0.208 0.000 2.158 159 D HA -0.203 4.162 4.640 -0.459 0.000 0.197 159 D C 2.209 178.581 176.300 0.120 0.000 0.995 159 D CA 1.632 55.715 54.000 0.138 0.000 0.846 159 D CB -0.365 40.476 40.800 0.068 0.000 0.941 159 D HN 0.177 nan 8.370 nan 0.000 0.456 160 A N -0.965 121.928 122.820 0.121 0.000 2.206 160 A HA -0.072 3.973 4.320 -0.459 0.000 0.211 160 A C 0.991 178.462 177.584 -0.188 0.000 1.158 160 A CA 0.556 52.567 52.037 -0.044 0.000 0.761 160 A CB -0.364 18.568 19.000 -0.113 0.000 0.801 160 A HN 0.267 nan 8.150 nan 0.000 0.473 161 Y N -1.047 119.338 120.300 0.142 0.000 2.500 161 Y HA 0.178 4.439 4.550 -0.481 0.000 0.246 161 Y C 1.905 177.840 175.900 0.059 0.000 1.146 161 Y CA 0.168 58.335 58.100 0.112 0.000 1.230 161 Y CB 0.362 38.925 38.460 0.173 0.000 1.214 161 Y HN 0.314 nan 8.280 nan 0.000 0.526 162 K N 0.766 121.267 120.400 0.167 0.000 2.025 162 K HA -0.074 3.971 4.320 -0.459 0.000 0.207 162 K C -0.311 176.320 176.600 0.053 0.000 1.049 162 K CA 1.428 57.777 56.287 0.104 0.000 0.933 162 K CB 0.104 32.661 32.500 0.095 0.000 0.714 162 K HN 0.092 nan 8.250 nan 0.000 0.438 163 N N 0.915 119.634 118.700 0.032 0.000 2.648 163 N HA 0.277 4.742 4.740 -0.459 0.000 0.261 163 N C -1.395 174.111 175.510 -0.006 0.000 1.138 163 N CA -0.264 52.793 53.050 0.011 0.000 0.804 163 N CB 1.353 39.844 38.487 0.007 0.000 1.237 163 N HN 0.073 nan 8.380 nan 0.000 0.532 164 L N 0.000 121.220 121.223 -0.006 0.000 2.949 164 L HA 0.000 4.065 4.340 -0.459 0.000 0.249 164 L CA 0.000 54.827 54.840 -0.021 0.000 0.813 164 L CB 0.000 42.047 42.059 -0.020 0.000 0.961 164 L HN 0.000 nan 8.230 nan 0.000 0.502