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 3dn7_1_A DATA FIRST_RESID 2 DATA SEQUENCE HTALINHIRK FIFLTDEDAG TLSAFFQLKK VRKKETLLKT GEICRINYFV DATA SEQUENCE VKGCLRLFFI DEKGIEQTTQ FAIENWWLSD YXAFQKQQPA DFYIQSVENC DATA SEQUENCE ELLSITYTEQ ENLFERIPAL ERYFRLVYQK SFAAAQLRSK FQHXY 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 2 H HA 0.000 nan 4.556 nan 0.000 0.296 2 H C 0.000 175.280 175.328 -0.079 0.000 0.993 2 H CA 0.000 56.014 56.048 -0.057 0.000 1.023 2 H CB 0.000 29.701 29.762 -0.101 0.000 1.292 3 T N 0.999 115.586 114.554 0.055 0.000 2.665 3 T HA -0.204 4.146 4.350 -0.000 0.000 0.268 3 T C 2.163 176.877 174.700 0.024 0.000 1.035 3 T CA 2.101 64.212 62.100 0.018 0.000 1.151 3 T CB 0.095 68.977 68.868 0.022 0.000 0.862 3 T HN 0.640 nan 8.240 nan 0.000 0.438 4 A N 1.051 123.909 122.820 0.063 0.000 1.908 4 A HA -0.063 4.257 4.320 -0.000 0.000 0.218 4 A C 2.257 179.889 177.584 0.081 0.000 1.181 4 A CA 1.622 53.729 52.037 0.118 0.000 0.627 4 A CB -0.801 18.311 19.000 0.186 0.000 0.818 4 A HN 0.438 nan 8.150 nan 0.000 0.445 5 L N -0.326 120.816 121.223 -0.134 0.000 2.056 5 L HA -0.080 4.260 4.340 -0.000 0.000 0.207 5 L C 2.054 178.702 176.870 -0.371 0.000 1.078 5 L CA 1.597 56.070 54.840 -0.613 0.000 0.749 5 L CB -0.405 41.163 42.059 -0.818 0.000 0.901 5 L HN 0.314 nan 8.230 nan 0.000 0.433 6 I N 0.251 120.689 120.570 -0.220 0.000 2.226 6 I HA -0.238 3.932 4.170 -0.000 0.000 0.245 6 I C 2.168 178.211 176.117 -0.124 0.000 1.100 6 I CA 1.067 62.256 61.300 -0.185 0.000 1.374 6 I CB -1.751 36.171 38.000 -0.130 0.000 1.057 6 I HN 0.374 nan 8.210 nan 0.000 0.413 7 N N -0.062 118.613 118.700 -0.042 0.000 2.120 7 N HA -0.207 4.533 4.740 -0.000 0.000 0.188 7 N C 1.949 177.495 175.510 0.059 0.000 1.024 7 N CA 1.081 54.137 53.050 0.010 0.000 0.852 7 N CB -0.583 37.937 38.487 0.056 0.000 1.003 7 N HN 0.493 nan 8.380 nan 0.000 0.424 8 H N 0.539 119.629 119.070 0.033 0.000 2.326 8 H HA 0.049 4.605 4.556 -0.000 0.000 0.301 8 H C 2.052 177.506 175.328 0.210 0.000 1.081 8 H CA 1.064 57.231 56.048 0.200 0.000 1.334 8 H CB 0.024 30.004 29.762 0.363 0.000 1.385 8 H HN 0.125 nan 8.280 nan 0.000 0.504 9 I N 0.615 121.082 120.570 -0.171 0.000 2.226 9 I HA -0.260 3.910 4.170 -0.000 0.000 0.245 9 I C 2.653 178.684 176.117 -0.143 0.000 1.100 9 I CA 1.100 62.111 61.300 -0.480 0.000 1.374 9 I CB -0.222 37.327 38.000 -0.752 0.000 1.057 9 I HN 0.176 nan 8.210 nan 0.000 0.413 10 R N 0.737 121.155 120.500 -0.137 0.000 2.285 10 R HA -0.109 4.231 4.340 -0.000 0.000 0.213 10 R C 1.973 178.212 176.300 -0.101 0.000 1.068 10 R CA 0.694 56.734 56.100 -0.099 0.000 1.004 10 R CB -0.114 30.125 30.300 -0.101 0.000 0.873 10 R HN 0.385 nan 8.270 nan 0.000 0.467 11 K N -0.573 119.713 120.400 -0.190 0.000 2.362 11 K HA -0.088 4.232 4.320 -0.000 0.000 0.200 11 K C 0.816 177.053 176.600 -0.604 0.000 1.046 11 K CA 1.064 57.084 56.287 -0.445 0.000 0.952 11 K CB 0.186 32.262 32.500 -0.707 0.000 0.753 11 K HN 0.172 nan 8.250 nan 0.000 0.466 12 F N -0.114 119.842 119.950 0.009 0.000 2.711 12 F HA 0.266 4.793 4.527 0.000 0.000 0.296 12 F C 0.987 176.829 175.800 0.070 0.000 1.096 12 F CA -0.675 57.362 58.000 0.062 0.000 1.280 12 F CB 0.474 39.552 39.000 0.130 0.000 1.060 12 F HN -0.144 nan 8.300 nan 0.000 0.608 13 I N -3.824 116.870 120.570 0.206 0.000 3.074 13 I HA 0.505 4.675 4.170 -0.000 0.000 0.310 13 I C -1.305 174.883 176.117 0.118 0.000 1.153 13 I CA -1.303 60.092 61.300 0.158 0.000 0.993 13 I CB 2.284 40.367 38.000 0.138 0.000 1.237 13 I HN -0.148 nan 8.210 nan 0.000 0.443 14 F N 4.069 124.034 119.950 0.025 0.000 2.412 14 F HA 0.717 5.244 4.527 -0.000 0.000 0.348 14 F C -1.157 174.642 175.800 -0.001 0.000 1.102 14 F CA -0.429 57.574 58.000 0.006 0.000 1.196 14 F CB 1.333 40.339 39.000 0.010 0.000 1.144 14 F HN 0.503 nan 8.300 nan 0.000 0.541 15 L N 6.067 126.641 121.223 -1.081 0.000 2.476 15 L HA 0.339 4.679 4.340 -0.000 0.000 0.269 15 L C -0.327 175.995 176.870 -0.912 0.000 0.965 15 L CA -0.300 54.075 54.840 -0.775 0.000 0.845 15 L CB 1.740 43.571 42.059 -0.381 0.000 1.259 15 L HN 0.839 nan 8.230 nan 0.000 0.403 16 T N -0.530 113.628 114.554 -0.660 0.000 2.903 16 T HA 0.079 4.429 4.350 -0.000 0.000 0.314 16 T C 0.784 175.368 174.700 -0.193 0.000 1.078 16 T CA -0.201 61.716 62.100 -0.305 0.000 1.114 16 T CB 0.502 69.334 68.868 -0.060 0.000 0.987 16 T HN 0.604 nan 8.240 nan 0.000 0.548 17 D N 0.647 120.982 120.400 -0.110 0.000 2.149 17 D HA -0.128 4.512 4.640 -0.000 0.000 0.198 17 D C 1.910 178.177 176.300 -0.055 0.000 0.990 17 D CA 1.760 55.715 54.000 -0.076 0.000 0.839 17 D CB -0.251 40.525 40.800 -0.040 0.000 0.948 17 D HN 0.960 nan 8.370 nan 0.000 0.460 18 E N 1.111 121.290 120.200 -0.035 0.000 2.031 18 E HA -0.200 4.150 4.350 -0.000 0.000 0.193 18 E C 1.420 178.011 176.600 -0.015 0.000 0.994 18 E CA 1.598 57.989 56.400 -0.015 0.000 0.800 18 E CB -0.020 29.682 29.700 0.003 0.000 0.752 18 E HN -0.035 nan 8.360 nan 0.000 0.447 19 D N 0.289 120.670 120.400 -0.031 0.000 2.144 19 D HA -0.109 4.531 4.640 -0.000 0.000 0.199 19 D C 1.889 178.169 176.300 -0.035 0.000 0.984 19 D CA 1.473 55.458 54.000 -0.026 0.000 0.834 19 D CB -0.436 40.334 40.800 -0.051 0.000 0.955 19 D HN 0.388 nan 8.370 nan 0.000 0.465 20 A N 0.652 123.427 122.820 -0.075 0.000 1.902 20 A HA -0.052 4.268 4.320 -0.000 0.000 0.217 20 A C 2.380 179.944 177.584 -0.032 0.000 1.181 20 A CA 2.124 54.115 52.037 -0.077 0.000 0.623 20 A CB -1.087 17.848 19.000 -0.109 0.000 0.818 20 A HN 0.309 nan 8.150 nan 0.000 0.443 21 G N -1.186 107.598 108.800 -0.027 0.000 2.421 21 G HA2 -0.148 3.812 3.960 -0.000 0.000 0.216 21 G HA3 -0.148 3.812 3.960 -0.000 0.000 0.216 21 G C 1.585 176.506 174.900 0.036 0.000 1.171 21 G CA 1.651 46.742 45.100 -0.014 0.000 0.775 21 G HN 0.430 nan 8.290 nan 0.000 0.543 22 T N 1.013 115.604 114.554 0.062 0.000 2.708 22 T HA -0.109 4.241 4.350 -0.000 0.000 0.266 22 T C 2.284 177.149 174.700 0.275 0.000 1.037 22 T CA 1.151 63.331 62.100 0.135 0.000 1.146 22 T CB -0.240 68.705 68.868 0.128 0.000 0.865 22 T HN 0.205 nan 8.240 nan 0.000 0.435 23 L N 0.778 122.127 121.223 0.211 0.000 2.046 23 L HA -0.129 4.211 4.340 -0.000 0.000 0.208 23 L C 2.499 179.646 176.870 0.462 0.000 1.077 23 L CA 1.405 56.413 54.840 0.281 0.000 0.747 23 L CB -0.452 41.667 42.059 0.101 0.000 0.896 23 L HN 0.159 nan 8.230 nan 0.000 0.432 24 S N 0.209 116.078 115.700 0.281 0.000 2.387 24 S HA -0.194 4.276 4.470 -0.000 0.000 0.230 24 S C 2.008 176.856 174.600 0.413 0.000 1.035 24 S CA 1.224 59.616 58.200 0.320 0.000 1.014 24 S CB -0.485 62.681 63.200 -0.057 0.000 0.836 24 S HN 0.691 nan 8.310 nan 0.000 0.466 25 A N 0.024 123.000 122.820 0.260 0.000 2.121 25 A HA 0.076 4.396 4.320 -0.000 0.000 0.218 25 A C 1.586 179.225 177.584 0.092 0.000 1.154 25 A CA 0.822 52.935 52.037 0.127 0.000 0.679 25 A CB -0.693 18.298 19.000 -0.015 0.000 0.795 25 A HN 0.516 nan 8.150 nan 0.000 0.458 26 F N -1.731 118.292 119.950 0.122 0.000 2.710 26 F HA 0.214 4.741 4.527 0.000 0.000 0.298 26 F C 0.170 175.855 175.800 -0.192 0.000 1.137 26 F CA 0.295 58.251 58.000 -0.073 0.000 1.444 26 F CB 0.053 38.923 39.000 -0.216 0.000 1.111 26 F HN 0.078 nan 8.300 nan 0.000 0.580 27 F N 0.210 120.324 119.950 0.273 0.000 2.443 27 F HA 0.381 4.908 4.527 0.000 0.000 0.335 27 F C 0.112 175.988 175.800 0.128 0.000 1.104 27 F CA -0.975 57.127 58.000 0.169 0.000 1.013 27 F CB 0.963 40.016 39.000 0.088 0.000 1.136 27 F HN -0.284 nan 8.300 nan 0.000 0.470 28 Q N 2.834 122.764 119.800 0.217 0.000 2.256 28 Q HA 0.422 4.762 4.340 -0.000 0.000 0.257 28 Q C -1.081 174.983 176.000 0.107 0.000 0.936 28 Q CA -1.219 54.676 55.803 0.154 0.000 0.903 28 Q CB 2.549 31.353 28.738 0.111 0.000 1.263 28 Q HN 0.480 nan 8.270 nan 0.000 0.440 29 L N 2.857 124.132 121.223 0.087 0.000 2.331 29 L HA 0.226 4.566 4.340 -0.000 0.000 0.278 29 L C -0.763 176.157 176.870 0.084 0.000 1.106 29 L CA 0.650 55.524 54.840 0.056 0.000 0.824 29 L CB 0.349 42.452 42.059 0.074 0.000 1.142 29 L HN 0.366 nan 8.230 nan 0.000 0.443 30 K N 5.028 125.480 120.400 0.088 0.000 2.463 30 K HA 0.405 4.725 4.320 -0.000 0.000 0.255 30 K C -1.146 175.490 176.600 0.060 0.000 0.942 30 K CA -0.711 55.633 56.287 0.094 0.000 0.814 30 K CB 1.744 34.335 32.500 0.152 0.000 1.122 30 K HN 0.577 nan 8.250 nan 0.000 0.425 31 K N 1.763 122.191 120.400 0.045 0.000 2.206 31 K HA 0.452 4.772 4.320 -0.000 0.000 0.264 31 K C -0.463 176.149 176.600 0.020 0.000 0.967 31 K CA -0.832 55.470 56.287 0.026 0.000 0.844 31 K CB 1.880 34.395 32.500 0.025 0.000 1.099 31 K HN 0.352 nan 8.250 nan 0.000 0.441 32 V N -0.196 119.721 119.914 0.005 0.000 2.760 32 V HA 0.529 4.649 4.120 -0.000 0.000 0.309 32 V C -0.521 175.572 176.094 -0.001 0.000 1.077 32 V CA -1.258 61.043 62.300 0.001 0.000 0.910 32 V CB 1.648 33.463 31.823 -0.015 0.000 1.008 32 V HN 0.684 nan 8.190 nan 0.000 0.424 33 R N 2.627 123.130 120.500 0.006 0.000 2.738 33 R HA 0.315 4.655 4.340 -0.000 0.000 0.268 33 R C 0.254 176.557 176.300 0.005 0.000 1.062 33 R CA -0.523 55.580 56.100 0.005 0.000 1.158 33 R CB 0.567 30.872 30.300 0.009 0.000 1.046 33 R HN 0.932 nan 8.270 nan 0.000 0.493 34 K N 1.483 121.885 120.400 0.004 0.000 2.440 34 K HA -0.055 4.265 4.320 -0.000 0.000 0.270 34 K C -0.434 176.175 176.600 0.016 0.000 0.980 34 K CA -0.077 56.215 56.287 0.008 0.000 0.953 34 K CB 0.370 32.872 32.500 0.004 0.000 0.925 34 K HN 0.511 nan 8.250 nan 0.000 0.497 35 K N -0.189 120.226 120.400 0.025 0.000 3.129 35 K HA -0.147 4.173 4.320 -0.000 0.000 0.273 35 K C -0.863 175.766 176.600 0.048 0.000 1.123 35 K CA 1.000 57.307 56.287 0.033 0.000 0.800 35 K CB -0.741 31.769 32.500 0.016 0.000 1.238 35 K HN 0.634 nan 8.250 nan 0.000 0.492 36 E N 0.905 121.133 120.200 0.046 0.000 2.197 36 E HA 0.163 4.513 4.350 -0.000 0.000 0.281 36 E C -0.188 176.454 176.600 0.071 0.000 0.995 36 E CA -0.178 56.252 56.400 0.050 0.000 0.808 36 E CB 1.493 31.210 29.700 0.027 0.000 1.093 36 E HN 0.014 nan 8.360 nan 0.000 0.394 37 T N 4.143 118.758 114.554 0.101 0.000 2.780 37 T HA 0.245 4.595 4.350 -0.000 0.000 0.294 37 T C 1.476 176.223 174.700 0.080 0.000 0.949 37 T CA -0.189 61.993 62.100 0.137 0.000 1.074 37 T CB 0.440 69.439 68.868 0.217 0.000 0.910 37 T HN 0.289 nan 8.240 nan 0.000 0.501 38 L N 2.728 123.979 121.223 0.047 0.000 2.515 38 L HA 0.440 4.780 4.340 -0.000 0.000 0.223 38 L C 0.007 176.921 176.870 0.073 0.000 1.079 38 L CA 0.168 55.027 54.840 0.032 0.000 0.857 38 L CB 0.203 42.195 42.059 -0.112 0.000 1.050 38 L HN 0.360 nan 8.230 nan 0.000 0.476 39 L N -0.102 121.142 121.223 0.034 0.000 2.472 39 L HA 0.460 4.800 4.340 -0.000 0.000 0.260 39 L C -1.439 175.318 176.870 -0.187 0.000 0.963 39 L CA -0.364 54.460 54.840 -0.026 0.000 0.829 39 L CB 2.023 44.090 42.059 0.013 0.000 1.348 39 L HN -0.102 nan 8.230 nan 0.000 0.408 40 K N 2.115 122.305 120.400 -0.349 0.000 2.318 40 K HA 0.602 4.922 4.320 -0.000 0.000 0.249 40 K C -0.740 175.418 176.600 -0.736 0.000 0.942 40 K CA -0.963 54.786 56.287 -0.897 0.000 0.808 40 K CB 1.741 33.881 32.500 -0.601 0.000 1.189 40 K HN 0.608 nan 8.250 nan 0.000 0.428 41 T N 1.261 115.214 114.554 -1.000 0.000 2.891 41 T HA 0.061 4.411 4.350 -0.000 0.000 0.296 41 T C 1.305 175.847 174.700 -0.263 0.000 1.025 41 T CA 1.756 63.612 62.100 -0.407 0.000 1.149 41 T CB 0.145 68.908 68.868 -0.175 0.000 1.007 41 T HN 0.947 nan 8.240 nan 0.000 0.528 42 G N 3.020 111.719 108.800 -0.169 0.000 2.241 42 G HA2 -0.209 3.751 3.960 -0.000 0.000 0.244 42 G HA3 -0.209 3.751 3.960 -0.000 0.000 0.244 42 G C -0.049 174.792 174.900 -0.098 0.000 0.998 42 G CA -0.089 44.944 45.100 -0.112 0.000 0.621 42 G HN 0.710 nan 8.290 nan 0.000 0.519 43 E N 0.431 120.558 120.200 -0.121 0.000 2.331 43 E HA 0.483 4.833 4.350 -0.000 0.000 0.272 43 E C 0.536 177.101 176.600 -0.059 0.000 1.036 43 E CA -0.614 55.736 56.400 -0.083 0.000 0.864 43 E CB 1.220 30.867 29.700 -0.088 0.000 1.035 43 E HN 0.394 nan 8.360 nan 0.000 0.408 44 I N 2.374 122.921 120.570 -0.038 0.000 2.587 44 I HA -0.077 4.093 4.170 -0.000 0.000 0.284 44 I C 0.431 176.545 176.117 -0.006 0.000 1.134 44 I CA -0.172 61.110 61.300 -0.029 0.000 1.410 44 I CB 0.236 38.219 38.000 -0.028 0.000 1.392 44 I HN 0.506 nan 8.210 nan 0.000 0.545 45 C N 8.305 127.608 119.300 0.005 0.000 2.373 45 C HA 0.299 4.759 4.460 -0.000 0.000 0.354 45 C C 1.554 176.608 174.990 0.107 0.000 1.249 45 C CA -0.467 58.587 59.018 0.059 0.000 1.784 45 C CB -0.478 27.307 27.740 0.074 0.000 2.408 45 C HN 0.804 nan 8.230 nan 0.000 0.542 46 R N 4.125 124.708 120.500 0.138 0.000 2.344 46 R HA 0.377 4.717 4.340 -0.000 0.000 0.209 46 R C -0.162 176.334 176.300 0.327 0.000 0.886 46 R CA 0.405 56.608 56.100 0.172 0.000 1.040 46 R CB 0.149 30.502 30.300 0.090 0.000 1.114 46 R HN 0.655 nan 8.270 nan 0.000 0.547 47 I N 1.539 122.227 120.570 0.197 0.000 2.474 47 I HA 0.246 4.416 4.170 -0.000 0.000 0.294 47 I C -0.537 175.341 176.117 -0.399 0.000 1.005 47 I CA -1.025 60.232 61.300 -0.072 0.000 1.113 47 I CB 2.078 39.876 38.000 -0.336 0.000 1.289 47 I HN -0.182 nan 8.210 nan 0.000 0.436 48 N N 4.687 123.113 118.700 -0.457 0.000 2.372 48 N HA 0.408 5.148 4.740 -0.000 0.000 0.291 48 N C -1.689 173.732 175.510 -0.149 0.000 1.024 48 N CA -0.332 52.448 53.050 -0.449 0.000 0.873 48 N CB 0.940 39.167 38.487 -0.433 0.000 1.206 48 N HN 0.249 nan 8.380 nan 0.000 0.486 49 Y N 2.019 122.458 120.300 0.232 0.000 2.377 49 Y HA 0.440 4.990 4.550 -0.000 0.000 0.339 49 Y C -0.445 175.513 175.900 0.096 0.000 1.011 49 Y CA -0.901 57.315 58.100 0.192 0.000 1.093 49 Y CB 1.198 39.697 38.460 0.064 0.000 1.201 49 Y HN 0.386 nan 8.280 nan 0.000 0.455 50 F N 3.154 122.960 119.950 -0.241 0.000 2.427 50 F HA 0.630 5.157 4.527 -0.000 0.000 0.346 50 F C -0.906 174.664 175.800 -0.383 0.000 1.120 50 F CA -1.236 56.239 58.000 -0.875 0.000 1.033 50 F CB 0.843 39.017 39.000 -1.376 0.000 1.126 50 F HN 0.189 nan 8.300 nan 0.000 0.462 51 V N 8.288 127.654 119.914 -0.913 0.000 2.372 51 V HA 0.061 4.181 4.120 -0.000 0.000 0.261 51 V C 0.800 176.428 176.094 -0.776 0.000 1.055 51 V CA -0.120 61.825 62.300 -0.591 0.000 0.930 51 V CB 0.558 32.163 31.823 -0.363 0.000 1.031 51 V HN 0.889 nan 8.190 nan 0.000 0.479 52 V N 3.772 123.451 119.914 -0.392 0.000 2.346 52 V HA 0.031 4.151 4.120 -0.000 0.000 0.244 52 V C 0.944 176.945 176.094 -0.155 0.000 1.037 52 V CA 1.471 63.652 62.300 -0.198 0.000 1.029 52 V CB -0.156 31.655 31.823 -0.019 0.000 0.663 52 V HN 0.822 nan 8.190 nan 0.000 0.454 53 K N -1.259 119.066 120.400 -0.125 0.000 2.501 53 K HA 0.530 4.850 4.320 -0.000 0.000 0.252 53 K C -0.198 176.351 176.600 -0.084 0.000 0.934 53 K CA 0.418 56.653 56.287 -0.087 0.000 0.797 53 K CB 1.928 34.400 32.500 -0.047 0.000 1.270 53 K HN 0.344 nan 8.250 nan 0.000 0.431 54 G N 1.340 110.097 108.800 -0.073 0.000 2.384 54 G HA2 -0.080 3.880 3.960 -0.000 0.000 0.200 54 G HA3 -0.080 3.880 3.960 -0.000 0.000 0.200 54 G C -1.554 173.317 174.900 -0.048 0.000 1.205 54 G CA -0.336 44.732 45.100 -0.054 0.000 1.116 54 G HN 0.988 nan 8.290 nan 0.000 0.547 55 C N -0.271 119.015 119.300 -0.022 0.000 3.046 55 C HA 0.688 5.148 4.460 -0.000 0.000 0.388 55 C C -0.544 174.483 174.990 0.060 0.000 1.041 55 C CA -0.600 58.433 59.018 0.025 0.000 1.241 55 C CB 0.093 27.847 27.740 0.023 0.000 1.638 55 C HN 0.888 nan 8.230 nan 0.000 0.539 56 L N 5.289 126.566 121.223 0.090 0.000 2.330 56 L HA 0.783 5.123 4.340 -0.000 0.000 0.271 56 L C 0.045 177.019 176.870 0.175 0.000 1.013 56 L CA -0.654 54.236 54.840 0.082 0.000 0.816 56 L CB 1.821 43.881 42.059 0.002 0.000 1.287 56 L HN 0.837 nan 8.230 nan 0.000 0.435 57 R N 1.440 122.016 120.500 0.127 0.000 2.750 57 R HA 0.746 5.086 4.340 -0.000 0.000 0.281 57 R C -1.617 174.708 176.300 0.041 0.000 0.972 57 R CA -0.887 55.208 56.100 -0.008 0.000 0.912 57 R CB 1.880 32.098 30.300 -0.136 0.000 1.187 57 R HN 0.349 nan 8.270 nan 0.000 0.464 58 L N 3.755 124.945 121.223 -0.056 0.000 2.296 58 L HA 0.626 4.966 4.340 -0.000 0.000 0.286 58 L C -1.332 175.618 176.870 0.134 0.000 1.023 58 L CA -0.325 54.497 54.840 -0.029 0.000 0.812 58 L CB 1.140 43.072 42.059 -0.212 0.000 1.223 58 L HN 0.773 nan 8.230 nan 0.000 0.421 59 F N 3.441 123.494 119.950 0.172 0.000 2.685 59 F HA 0.825 5.352 4.527 -0.000 0.000 0.315 59 F C -1.433 174.682 175.800 0.526 0.000 1.126 59 F CA -1.448 56.692 58.000 0.233 0.000 0.950 59 F CB 1.194 40.180 39.000 -0.023 0.000 1.360 59 F HN 0.408 nan 8.300 nan 0.000 0.469 60 F N -0.123 120.102 119.950 0.458 0.000 2.640 60 F HA 0.861 5.388 4.527 -0.000 0.000 0.324 60 F C -1.656 174.322 175.800 0.297 0.000 1.077 60 F CA -1.727 56.437 58.000 0.272 0.000 0.965 60 F CB 1.574 40.623 39.000 0.081 0.000 1.351 60 F HN 0.456 nan 8.300 nan 0.000 0.487 61 I N 2.498 123.230 120.570 0.271 0.000 2.362 61 I HA 0.219 4.389 4.170 -0.000 0.000 0.289 61 I C -0.718 175.508 176.117 0.181 0.000 0.994 61 I CA -0.768 60.591 61.300 0.098 0.000 1.158 61 I CB 1.311 39.376 38.000 0.109 0.000 1.315 61 I HN 0.714 nan 8.210 nan 0.000 0.451 62 D N 4.410 124.843 120.400 0.056 0.000 2.414 62 D HA 0.013 4.653 4.640 -0.000 0.000 0.251 62 D C 0.681 177.051 176.300 0.118 0.000 1.252 62 D CA -0.371 53.737 54.000 0.179 0.000 0.999 62 D CB 0.618 41.502 40.800 0.141 0.000 1.093 62 D HN 0.519 nan 8.370 nan 0.000 0.515 63 E N -1.013 119.252 120.200 0.108 0.000 2.516 63 E HA -0.032 4.318 4.350 -0.000 0.000 0.199 63 E C 0.719 177.347 176.600 0.048 0.000 1.069 63 E CA 0.629 57.073 56.400 0.072 0.000 0.876 63 E CB -0.246 29.491 29.700 0.062 0.000 0.843 63 E HN 0.253 nan 8.360 nan 0.000 0.530 64 K N -0.137 120.287 120.400 0.040 0.000 2.358 64 K HA 0.242 4.562 4.320 -0.000 0.000 0.197 64 K C 1.017 177.623 176.600 0.009 0.000 1.025 64 K CA 0.488 56.787 56.287 0.021 0.000 1.104 64 K CB 0.809 33.318 32.500 0.014 0.000 0.855 64 K HN 0.306 nan 8.250 nan 0.000 0.531 65 G N 1.711 110.520 108.800 0.014 0.000 2.141 65 G HA2 -0.197 3.763 3.960 -0.000 0.000 0.242 65 G HA3 -0.197 3.763 3.960 -0.000 0.000 0.242 65 G C 0.070 174.949 174.900 -0.035 0.000 0.982 65 G CA -0.278 44.822 45.100 0.001 0.000 0.662 65 G HN 0.154 nan 8.290 nan 0.000 0.527 66 I N 1.512 122.052 120.570 -0.050 0.000 2.371 66 I HA 0.256 4.426 4.170 -0.000 0.000 0.290 66 I C 0.772 176.794 176.117 -0.159 0.000 1.028 66 I CA -0.707 60.536 61.300 -0.096 0.000 1.345 66 I CB 0.715 38.667 38.000 -0.080 0.000 1.407 66 I HN 0.200 nan 8.210 nan 0.000 0.501 67 E N 6.009 126.087 120.200 -0.203 0.000 2.324 67 E HA 0.127 4.477 4.350 -0.000 0.000 0.271 67 E C -0.499 175.919 176.600 -0.304 0.000 1.028 67 E CA -0.372 55.866 56.400 -0.270 0.000 0.890 67 E CB 0.710 30.098 29.700 -0.519 0.000 1.004 67 E HN 0.330 nan 8.360 nan 0.000 0.431 68 Q N 2.308 121.863 119.800 -0.408 0.000 2.357 68 Q HA 0.234 4.574 4.340 -0.000 0.000 0.266 68 Q C -0.704 175.199 176.000 -0.162 0.000 1.021 68 Q CA -0.332 55.230 55.803 -0.401 0.000 0.784 68 Q CB 1.842 30.101 28.738 -0.799 0.000 1.243 68 Q HN 0.385 nan 8.270 nan 0.000 0.465 69 T N 1.848 116.359 114.554 -0.071 0.000 2.780 69 T HA 0.232 4.582 4.350 -0.000 0.000 0.294 69 T C 1.254 175.957 174.700 0.005 0.000 0.949 69 T CA -0.039 62.037 62.100 -0.040 0.000 1.074 69 T CB 0.762 69.504 68.868 -0.211 0.000 0.910 69 T HN 0.634 nan 8.240 nan 0.000 0.501 70 T N 0.550 115.129 114.554 0.041 0.000 2.990 70 T HA 0.300 4.650 4.350 -0.000 0.000 0.250 70 T C 0.415 175.106 174.700 -0.015 0.000 1.041 70 T CA -0.212 61.940 62.100 0.088 0.000 1.010 70 T CB 0.467 69.466 68.868 0.218 0.000 1.003 70 T HN 0.536 nan 8.240 nan 0.000 0.499 71 Q N -0.667 119.037 119.800 -0.160 0.000 2.479 71 Q HA 0.559 4.899 4.340 -0.000 0.000 0.276 71 Q C -2.114 173.713 176.000 -0.289 0.000 0.989 71 Q CA -0.836 54.907 55.803 -0.100 0.000 0.864 71 Q CB 1.806 30.532 28.738 -0.021 0.000 1.444 71 Q HN 0.306 nan 8.270 nan 0.000 0.388 72 F N 0.412 120.422 119.950 0.099 0.000 2.556 72 F HA 0.850 5.377 4.527 -0.000 0.000 0.327 72 F C -0.056 175.812 175.800 0.114 0.000 1.059 72 F CA -0.666 57.386 58.000 0.087 0.000 0.953 72 F CB 2.242 41.275 39.000 0.057 0.000 1.227 72 F HN 0.526 nan 8.300 nan 0.000 0.478 73 A N 2.953 125.958 122.820 0.309 0.000 2.357 73 A HA 0.762 5.082 4.320 -0.000 0.000 0.295 73 A C -0.533 177.141 177.584 0.150 0.000 1.121 73 A CA -0.575 51.616 52.037 0.256 0.000 0.742 73 A CB 0.375 19.527 19.000 0.254 0.000 1.181 73 A HN 0.752 nan 8.150 nan 0.000 0.454 74 I N -0.335 120.295 120.570 0.100 0.000 3.674 74 I HA 0.579 4.749 4.170 -0.000 0.000 0.287 74 I C 0.357 176.433 176.117 -0.068 0.000 1.270 74 I CA -1.101 60.202 61.300 0.005 0.000 0.949 74 I CB 0.493 38.481 38.000 -0.021 0.000 1.474 74 I HN 0.633 nan 8.210 nan 0.000 0.636 75 E N 1.955 122.086 120.200 -0.114 0.000 2.568 75 E HA -0.104 4.246 4.350 -0.000 0.000 0.262 75 E C -0.478 175.977 176.600 -0.241 0.000 0.961 75 E CA 0.169 56.443 56.400 -0.209 0.000 0.945 75 E CB -0.383 29.233 29.700 -0.139 0.000 0.924 75 E HN 0.798 nan 8.360 nan 0.000 0.467 76 N N 0.174 118.547 118.700 -0.545 0.000 2.850 76 N HA -0.172 4.568 4.740 -0.000 0.000 0.249 76 N C -0.987 174.328 175.510 -0.324 0.000 1.060 76 N CA 1.247 53.963 53.050 -0.556 0.000 0.825 76 N CB -1.319 37.069 38.487 -0.164 0.000 1.132 76 N HN 0.729 nan 8.380 nan 0.000 0.564 77 W N -0.680 120.251 121.300 -0.616 0.000 3.055 77 W HA 0.518 5.178 4.660 0.000 0.000 0.340 77 W C -0.850 175.491 176.519 -0.296 0.000 1.180 77 W CA -0.566 56.631 57.345 -0.247 0.000 1.077 77 W CB 1.078 30.532 29.460 -0.011 0.000 1.479 77 W HN -0.081 nan 8.180 nan 0.000 0.593 78 W N 2.324 123.484 121.300 -0.234 0.000 2.706 78 W HA 0.615 5.275 4.660 -0.000 0.000 0.346 78 W C -0.917 175.723 176.519 0.203 0.000 1.071 78 W CA -0.624 56.716 57.345 -0.008 0.000 1.206 78 W CB 1.355 30.752 29.460 -0.104 0.000 1.413 78 W HN -0.042 nan 8.180 nan 0.000 0.542 79 L N 2.222 123.732 121.223 0.480 0.000 2.505 79 L HA 0.754 5.094 4.340 -0.000 0.000 0.259 79 L C -0.580 176.331 176.870 0.068 0.000 0.952 79 L CA -0.158 54.880 54.840 0.331 0.000 0.840 79 L CB 1.974 44.166 42.059 0.222 0.000 1.358 79 L HN 0.380 nan 8.230 nan 0.000 0.409 80 S N 1.404 116.831 115.700 -0.456 0.000 2.672 80 S HA 0.447 4.917 4.470 -0.000 0.000 0.271 80 S C -2.092 172.150 174.600 -0.596 0.000 1.171 80 S CA -0.559 57.250 58.200 -0.651 0.000 0.817 80 S CB 1.352 63.779 63.200 -1.289 0.000 1.150 80 S HN 0.749 nan 8.310 nan 0.000 0.478 81 D N 1.680 121.884 120.400 -0.325 0.000 2.441 81 D HA 0.280 4.920 4.640 -0.000 0.000 0.221 81 D C -0.587 175.667 176.300 -0.077 0.000 1.156 81 D CA 0.045 53.998 54.000 -0.079 0.000 0.896 81 D CB -0.408 40.474 40.800 0.136 0.000 1.028 81 D HN 0.357 nan 8.370 nan 0.000 0.509 85 F N 1.962 121.849 119.950 -0.105 0.000 2.069 85 F HA -0.173 4.354 4.527 -0.000 0.000 0.298 85 F C 2.287 177.900 175.800 -0.312 0.000 1.113 85 F CA 2.884 60.811 58.000 -0.122 0.000 1.214 85 F CB -0.252 38.726 39.000 -0.038 0.000 0.978 85 F HN 0.345 nan 8.300 nan 0.000 0.474 86 Q N -0.277 119.388 119.800 -0.225 0.000 2.172 86 Q HA -0.124 4.216 4.340 -0.000 0.000 0.200 86 Q C 1.832 177.469 176.000 -0.605 0.000 0.964 86 Q CA 1.366 56.872 55.803 -0.495 0.000 0.855 86 Q CB -0.119 28.557 28.738 -0.104 0.000 0.918 86 Q HN 0.416 nan 8.270 nan 0.000 0.444 87 K N 0.253 120.435 120.400 -0.365 0.000 2.393 87 K HA 0.047 4.367 4.320 -0.000 0.000 0.193 87 K C -0.317 176.103 176.600 -0.299 0.000 1.026 87 K CA 0.082 56.200 56.287 -0.282 0.000 1.064 87 K CB 0.564 32.969 32.500 -0.157 0.000 0.833 87 K HN 0.136 nan 8.250 nan 0.000 0.521 88 Q N 1.257 120.830 119.800 -0.378 0.000 2.460 88 Q HA -0.226 4.114 4.340 -0.000 0.000 0.311 88 Q C -0.582 175.323 176.000 -0.158 0.000 1.396 88 Q CA 0.689 56.319 55.803 -0.288 0.000 0.838 88 Q CB -1.765 26.797 28.738 -0.293 0.000 1.140 88 Q HN 0.540 nan 8.270 nan 0.000 0.415 89 Q N -2.371 117.356 119.800 -0.122 0.000 2.605 89 Q HA 0.762 5.102 4.340 -0.000 0.000 0.296 89 Q C -2.950 173.011 176.000 -0.064 0.000 1.056 89 Q CA -2.637 53.114 55.803 -0.086 0.000 0.778 89 Q CB 1.813 30.498 28.738 -0.087 0.000 1.497 89 Q HN -0.149 nan 8.270 nan 0.000 0.443 90 P HA 0.012 nan 4.420 nan 0.000 0.264 90 P C -0.910 176.350 177.300 -0.067 0.000 1.183 90 P CA 0.508 63.571 63.100 -0.063 0.000 0.763 90 P CB 0.382 32.043 31.700 -0.066 0.000 0.807 91 A N 3.189 125.967 122.820 -0.070 0.000 2.462 91 A HA 0.027 4.347 4.320 -0.000 0.000 0.243 91 A C 1.237 178.746 177.584 -0.124 0.000 1.076 91 A CA 0.166 52.164 52.037 -0.065 0.000 0.773 91 A CB -0.071 18.890 19.000 -0.065 0.000 1.010 91 A HN 0.536 nan 8.150 nan 0.000 0.493 92 D N 0.558 120.863 120.400 -0.158 0.000 2.213 92 D HA 0.086 4.726 4.640 -0.000 0.000 0.205 92 D C -0.295 175.731 176.300 -0.457 0.000 0.961 92 D CA 1.232 55.000 54.000 -0.386 0.000 0.853 92 D CB 0.109 40.528 40.800 -0.635 0.000 0.967 92 D HN 0.515 nan 8.370 nan 0.000 0.496 93 F N -0.573 119.346 119.950 -0.052 0.000 2.523 93 F HA 0.349 4.876 4.527 0.000 0.000 0.329 93 F C 0.086 175.782 175.800 -0.173 0.000 1.061 93 F CA -1.068 56.913 58.000 -0.031 0.000 0.967 93 F CB 0.881 39.878 39.000 -0.005 0.000 1.218 93 F HN -0.253 nan 8.300 nan 0.000 0.480 94 Y N 1.506 121.675 120.300 -0.218 0.000 2.320 94 Y HA 0.573 5.123 4.550 -0.000 0.000 0.324 94 Y C -0.015 175.679 175.900 -0.343 0.000 1.190 94 Y CA -0.462 57.359 58.100 -0.464 0.000 1.215 94 Y CB 1.027 38.739 38.460 -1.246 0.000 1.221 94 Y HN 0.233 nan 8.280 nan 0.000 0.486 95 I N 2.637 123.196 120.570 -0.018 0.000 2.465 95 I HA 0.354 4.524 4.170 -0.000 0.000 0.291 95 I C -0.790 175.377 176.117 0.083 0.000 1.014 95 I CA -0.636 60.676 61.300 0.021 0.000 1.093 95 I CB 1.936 39.936 38.000 0.000 0.000 1.267 95 I HN 0.519 nan 8.210 nan 0.000 0.431 96 Q N 4.265 124.156 119.800 0.151 0.000 2.345 96 Q HA 0.422 4.762 4.340 -0.000 0.000 0.275 96 Q C -1.001 175.057 176.000 0.097 0.000 1.063 96 Q CA -0.736 55.170 55.803 0.171 0.000 0.819 96 Q CB 2.363 31.317 28.738 0.361 0.000 1.356 96 Q HN 0.785 nan 8.270 nan 0.000 0.418 97 S N 1.317 117.042 115.700 0.042 0.000 2.549 97 S HA 0.169 4.639 4.470 -0.000 0.000 0.279 97 S C 0.601 175.235 174.600 0.057 0.000 1.321 97 S CA -0.604 57.611 58.200 0.024 0.000 1.054 97 S CB 1.346 64.541 63.200 -0.008 0.000 0.899 97 S HN 0.501 nan 8.310 nan 0.000 0.497 98 V N 2.311 122.267 119.914 0.071 0.000 2.795 98 V HA 0.152 4.272 4.120 -0.000 0.000 0.243 98 V C 0.951 177.063 176.094 0.031 0.000 1.069 98 V CA 1.085 63.432 62.300 0.079 0.000 1.089 98 V CB -0.547 31.364 31.823 0.146 0.000 0.756 98 V HN 0.880 nan 8.190 nan 0.000 0.471 99 E N -0.256 119.953 120.200 0.016 0.000 2.355 99 E HA 0.353 4.703 4.350 -0.000 0.000 0.261 99 E C -0.877 175.719 176.600 -0.007 0.000 0.943 99 E CA -1.037 55.361 56.400 -0.004 0.000 0.806 99 E CB 0.591 30.281 29.700 -0.016 0.000 1.286 99 E HN 0.132 nan 8.360 nan 0.000 0.424 100 N N 0.378 119.072 118.700 -0.010 0.000 2.458 100 N HA 0.057 4.797 4.740 -0.000 0.000 0.258 100 N C -0.996 174.502 175.510 -0.020 0.000 1.219 100 N CA 0.306 53.349 53.050 -0.011 0.000 0.902 100 N CB 0.232 38.714 38.487 -0.009 0.000 1.076 100 N HN 0.307 nan 8.380 nan 0.000 0.455 101 C N 1.008 120.294 119.300 -0.023 0.000 2.634 101 C HA 0.380 4.840 4.460 -0.000 0.000 0.313 101 C C 0.134 175.108 174.990 -0.027 0.000 1.198 101 C CA -0.835 58.161 59.018 -0.037 0.000 1.605 101 C CB 1.416 29.123 27.740 -0.056 0.000 2.196 101 C HN 0.591 nan 8.230 nan 0.000 0.486 102 E N 2.129 122.309 120.200 -0.032 0.000 2.133 102 E HA 0.625 4.975 4.350 -0.000 0.000 0.274 102 E C -1.119 175.465 176.600 -0.027 0.000 0.930 102 E CA -0.141 56.249 56.400 -0.016 0.000 0.770 102 E CB 1.199 30.894 29.700 -0.008 0.000 1.104 102 E HN 0.461 nan 8.360 nan 0.000 0.403 103 L N 3.046 124.274 121.223 0.009 0.000 2.323 103 L HA 0.593 4.933 4.340 -0.000 0.000 0.265 103 L C -0.579 176.345 176.870 0.089 0.000 1.012 103 L CA -1.091 53.778 54.840 0.047 0.000 0.820 103 L CB 1.372 43.497 42.059 0.110 0.000 1.334 103 L HN 0.343 nan 8.230 nan 0.000 0.427 104 L N 1.353 122.655 121.223 0.131 0.000 2.356 104 L HA 0.514 4.854 4.340 -0.000 0.000 0.277 104 L C -0.321 176.742 176.870 0.322 0.000 0.996 104 L CA -0.280 54.644 54.840 0.141 0.000 0.822 104 L CB 2.065 44.101 42.059 -0.038 0.000 1.256 104 L HN 0.717 nan 8.230 nan 0.000 0.413 105 S N 3.818 119.702 115.700 0.306 0.000 2.568 105 S HA 0.837 5.307 4.470 -0.000 0.000 0.302 105 S C -0.749 173.921 174.600 0.117 0.000 1.082 105 S CA -0.739 57.554 58.200 0.155 0.000 1.009 105 S CB 2.628 65.831 63.200 0.006 0.000 1.069 105 S HN 0.582 nan 8.310 nan 0.000 0.500 106 I N 1.824 122.391 120.570 -0.005 0.000 2.722 106 I HA 0.500 4.670 4.170 -0.000 0.000 0.295 106 I C -0.143 175.975 176.117 0.001 0.000 1.161 106 I CA -0.443 60.767 61.300 -0.149 0.000 1.032 106 I CB 2.398 40.097 38.000 -0.502 0.000 1.244 106 I HN 1.039 nan 8.210 nan 0.000 0.421 107 T N 2.574 117.141 114.554 0.022 0.000 2.849 107 T HA 0.161 4.511 4.350 -0.000 0.000 0.284 107 T C 0.877 175.677 174.700 0.167 0.000 1.004 107 T CA 0.033 62.212 62.100 0.133 0.000 1.021 107 T CB 0.868 69.775 68.868 0.064 0.000 1.013 107 T HN 0.645 nan 8.240 nan 0.000 0.527 108 Y N 1.787 122.072 120.300 -0.026 0.000 2.128 108 Y HA -0.146 4.404 4.550 -0.000 0.000 0.284 108 Y C 2.671 178.443 175.900 -0.213 0.000 1.154 108 Y CA 2.518 60.348 58.100 -0.450 0.000 1.149 108 Y CB -1.105 36.823 38.460 -0.887 0.000 0.976 108 Y HN 0.812 nan 8.280 nan 0.000 0.505 109 T N 0.333 114.823 114.554 -0.106 0.000 2.684 109 T HA -0.221 4.129 4.350 -0.000 0.000 0.267 109 T C 1.605 176.227 174.700 -0.130 0.000 1.036 109 T CA 1.951 63.978 62.100 -0.121 0.000 1.148 109 T CB -0.285 68.579 68.868 -0.007 0.000 0.863 109 T HN 0.480 nan 8.240 nan 0.000 0.436 110 E N 0.735 120.897 120.200 -0.063 0.000 2.077 110 E HA -0.172 4.178 4.350 -0.000 0.000 0.193 110 E C 2.397 178.924 176.600 -0.123 0.000 0.989 110 E CA 0.940 57.356 56.400 0.027 0.000 0.800 110 E CB -0.147 29.591 29.700 0.063 0.000 0.746 110 E HN 0.504 nan 8.360 nan 0.000 0.452 111 Q N 0.556 120.208 119.800 -0.246 0.000 2.084 111 Q HA -0.214 4.126 4.340 -0.000 0.000 0.202 111 Q C 1.897 177.652 176.000 -0.408 0.000 0.978 111 Q CA 1.184 56.740 55.803 -0.412 0.000 0.844 111 Q CB 0.218 28.790 28.738 -0.276 0.000 0.898 111 Q HN 0.137 nan 8.270 nan 0.000 0.426 112 E N 0.488 120.490 120.200 -0.330 0.000 2.077 112 E HA -0.151 4.199 4.350 -0.000 0.000 0.193 112 E C 1.755 178.301 176.600 -0.090 0.000 0.989 112 E CA 0.877 57.175 56.400 -0.170 0.000 0.800 112 E CB -0.309 29.174 29.700 -0.362 0.000 0.746 112 E HN 0.426 nan 8.360 nan 0.000 0.452 113 N N 1.076 119.712 118.700 -0.106 0.000 2.104 113 N HA -0.158 4.582 4.740 -0.000 0.000 0.190 113 N C 1.903 177.324 175.510 -0.147 0.000 1.024 113 N CA 0.600 53.640 53.050 -0.017 0.000 0.853 113 N CB -0.503 38.077 38.487 0.154 0.000 1.008 113 N HN 0.111 nan 8.380 nan 0.000 0.424 114 L N 0.108 121.035 121.223 -0.494 0.000 2.046 114 L HA -0.023 4.317 4.340 -0.000 0.000 0.208 114 L C 1.736 178.352 176.870 -0.422 0.000 1.077 114 L CA 1.437 55.745 54.840 -0.887 0.000 0.747 114 L CB -0.825 40.518 42.059 -1.193 0.000 0.896 114 L HN -0.048 nan 8.230 nan 0.000 0.432 115 F N 0.424 120.234 119.950 -0.234 0.000 2.202 115 F HA -0.183 4.344 4.527 -0.000 0.000 0.301 115 F C 2.516 178.263 175.800 -0.088 0.000 1.082 115 F CA 1.623 59.548 58.000 -0.125 0.000 1.313 115 F CB -0.605 38.323 39.000 -0.121 0.000 1.024 115 F HN 0.247 nan 8.300 nan 0.000 0.495 116 E N -0.588 119.667 120.200 0.092 0.000 2.072 116 E HA -0.211 4.139 4.350 -0.000 0.000 0.191 116 E C 2.265 178.889 176.600 0.039 0.000 0.985 116 E CA 0.884 57.316 56.400 0.053 0.000 0.801 116 E CB -0.045 29.675 29.700 0.034 0.000 0.750 116 E HN 0.051 nan 8.360 nan 0.000 0.452 117 R N 0.608 121.114 120.500 0.010 0.000 2.093 117 R HA 0.050 4.390 4.340 -0.000 0.000 0.224 117 R C 0.352 176.664 176.300 0.019 0.000 1.101 117 R CA 0.989 57.107 56.100 0.030 0.000 0.979 117 R CB 0.408 30.748 30.300 0.066 0.000 0.877 117 R HN 0.031 nan 8.270 nan 0.000 0.441 118 I N 1.405 121.967 120.570 -0.012 0.000 2.782 118 I HA 0.264 4.434 4.170 -0.000 0.000 0.279 118 I C -2.147 174.008 176.117 0.064 0.000 1.247 118 I CA -1.774 59.531 61.300 0.008 0.000 1.062 118 I CB 1.797 39.776 38.000 -0.036 0.000 1.421 118 I HN -0.079 nan 8.210 nan 0.000 0.558 119 P HA -0.088 nan 4.420 nan 0.000 0.222 119 P C 1.665 179.048 177.300 0.138 0.000 1.147 119 P CA 0.862 64.037 63.100 0.124 0.000 0.790 119 P CB 0.432 32.182 31.700 0.082 0.000 0.780 120 A N -0.507 122.380 122.820 0.112 0.000 2.076 120 A HA -0.160 4.160 4.320 -0.000 0.000 0.220 120 A C 1.934 179.609 177.584 0.152 0.000 1.160 120 A CA 1.140 53.248 52.037 0.118 0.000 0.653 120 A CB -1.468 17.588 19.000 0.095 0.000 0.801 120 A HN 0.107 nan 8.150 nan 0.000 0.455 121 L N -0.060 121.272 121.223 0.182 0.000 2.376 121 L HA -0.038 4.302 4.340 -0.000 0.000 0.219 121 L C 2.070 179.240 176.870 0.501 0.000 1.133 121 L CA 1.288 56.292 54.840 0.274 0.000 0.816 121 L CB -0.842 41.331 42.059 0.190 0.000 0.933 121 L HN 0.389 nan 8.230 nan 0.000 0.449 122 E N -0.463 119.988 120.200 0.419 0.000 2.118 122 E HA -0.268 4.082 4.350 -0.000 0.000 0.195 122 E C 2.191 178.909 176.600 0.196 0.000 0.992 122 E CA 0.952 57.515 56.400 0.272 0.000 0.804 122 E CB -0.115 29.624 29.700 0.065 0.000 0.741 122 E HN 0.481 nan 8.360 nan 0.000 0.458 123 R N -0.064 120.537 120.500 0.168 0.000 2.075 123 R HA -0.176 4.164 4.340 -0.000 0.000 0.232 123 R C 2.401 178.752 176.300 0.085 0.000 1.126 123 R CA 1.107 57.278 56.100 0.117 0.000 0.963 123 R CB -0.417 29.958 30.300 0.124 0.000 0.858 123 R HN 0.148 nan 8.270 nan 0.000 0.435 124 Y N 0.481 120.761 120.300 -0.033 0.000 2.097 124 Y HA -0.250 4.300 4.550 -0.000 0.000 0.282 124 Y C 1.613 177.246 175.900 -0.445 0.000 1.152 124 Y CA 1.949 59.899 58.100 -0.250 0.000 1.136 124 Y CB -0.566 37.718 38.460 -0.293 0.000 0.975 124 Y HN 0.026 nan 8.280 nan 0.000 0.498 125 F N 0.227 120.019 119.950 -0.264 0.000 2.325 125 F HA -0.074 4.453 4.527 0.000 0.000 0.299 125 F C 2.664 178.241 175.800 -0.372 0.000 1.090 125 F CA 1.371 59.058 58.000 -0.521 0.000 1.392 125 F CB -0.536 38.390 39.000 -0.124 0.000 1.053 125 F HN -0.009 nan 8.300 nan 0.000 0.521 126 R N 0.881 121.379 120.500 -0.004 0.000 2.083 126 R HA -0.181 4.159 4.340 -0.000 0.000 0.237 126 R C 2.105 178.369 176.300 -0.060 0.000 1.137 126 R CA 1.667 57.776 56.100 0.015 0.000 0.951 126 R CB -0.882 29.432 30.300 0.024 0.000 0.851 126 R HN 0.319 nan 8.270 nan 0.000 0.434 127 L N 0.035 121.141 121.223 -0.195 0.000 2.072 127 L HA -0.126 4.214 4.340 -0.000 0.000 0.205 127 L C 2.595 179.300 176.870 -0.276 0.000 1.079 127 L CA 0.679 55.390 54.840 -0.214 0.000 0.752 127 L CB -0.332 41.553 42.059 -0.290 0.000 0.906 127 L HN -0.037 nan 8.230 nan 0.000 0.436 128 V N -0.902 118.631 119.914 -0.634 0.000 2.287 128 V HA -0.333 3.787 4.120 -0.000 0.000 0.248 128 V C 2.267 178.216 176.094 -0.242 0.000 1.053 128 V CA 1.944 63.838 62.300 -0.676 0.000 1.027 128 V CB -0.664 30.295 31.823 -1.440 0.000 0.646 128 V HN 0.320 nan 8.190 nan 0.000 0.447 129 Y N 0.009 120.237 120.300 -0.119 0.000 2.314 129 Y HA -0.150 4.400 4.550 -0.000 0.000 0.293 129 Y C 2.614 178.569 175.900 0.092 0.000 1.129 129 Y CA 1.239 59.314 58.100 -0.043 0.000 1.201 129 Y CB -0.756 37.635 38.460 -0.114 0.000 0.999 129 Y HN 0.295 nan 8.280 nan 0.000 0.541 130 Q N 0.815 120.750 119.800 0.225 0.000 2.061 130 Q HA -0.234 4.106 4.340 -0.000 0.000 0.204 130 Q C 1.860 178.002 176.000 0.237 0.000 0.984 130 Q CA 1.946 57.889 55.803 0.233 0.000 0.846 130 Q CB -0.023 28.801 28.738 0.143 0.000 0.902 130 Q HN 0.420 nan 8.270 nan 0.000 0.421 131 K N -0.330 120.208 120.400 0.229 0.000 2.097 131 K HA -0.049 4.271 4.320 -0.000 0.000 0.205 131 K C 2.264 179.026 176.600 0.270 0.000 1.050 131 K CA 1.370 57.789 56.287 0.220 0.000 0.938 131 K CB 0.035 32.687 32.500 0.252 0.000 0.718 131 K HN 0.072 nan 8.250 nan 0.000 0.442 132 S N 0.846 116.806 115.700 0.434 0.000 2.368 132 S HA -0.137 4.333 4.470 -0.000 0.000 0.225 132 S C 1.581 176.397 174.600 0.360 0.000 1.030 132 S CA 1.022 59.490 58.200 0.447 0.000 0.999 132 S CB -0.300 63.205 63.200 0.509 0.000 0.844 132 S HN 0.264 nan 8.310 nan 0.000 0.459 133 F N 2.821 122.861 119.950 0.151 0.000 2.146 133 F HA 0.012 4.539 4.527 0.000 0.000 0.298 133 F C 2.358 178.198 175.800 0.066 0.000 1.096 133 F CA 0.634 58.688 58.000 0.090 0.000 1.275 133 F CB -1.192 37.848 39.000 0.067 0.000 1.008 133 F HN 0.165 nan 8.300 nan 0.000 0.480 134 A N 0.582 123.395 122.820 -0.011 0.000 1.883 134 A HA -0.077 4.243 4.320 -0.000 0.000 0.217 134 A C 2.503 180.039 177.584 -0.080 0.000 1.186 134 A CA 2.242 54.186 52.037 -0.155 0.000 0.624 134 A CB -1.606 17.358 19.000 -0.060 0.000 0.822 134 A HN 0.483 nan 8.150 nan 0.000 0.444 135 A N -0.268 122.566 122.820 0.023 0.000 1.940 135 A HA 0.130 4.450 4.320 -0.000 0.000 0.219 135 A C 2.497 180.112 177.584 0.052 0.000 1.176 135 A CA 2.215 54.277 52.037 0.042 0.000 0.631 135 A CB -0.994 18.042 19.000 0.060 0.000 0.814 135 A HN 1.099 nan 8.150 nan 0.000 0.446 136 A N -0.764 122.117 122.820 0.102 0.000 1.898 136 A HA -0.197 4.123 4.320 -0.000 0.000 0.216 136 A C 2.118 179.723 177.584 0.036 0.000 1.181 136 A CA 1.590 53.701 52.037 0.122 0.000 0.620 136 A CB -0.568 18.569 19.000 0.228 0.000 0.819 136 A HN 0.657 nan 8.150 nan 0.000 0.442 137 Q N -0.399 119.366 119.800 -0.058 0.000 2.061 137 Q HA -0.155 4.185 4.340 -0.000 0.000 0.204 137 Q C 2.128 178.011 176.000 -0.195 0.000 0.984 137 Q CA 1.617 57.333 55.803 -0.145 0.000 0.846 137 Q CB -0.374 28.192 28.738 -0.288 0.000 0.902 137 Q HN 0.673 nan 8.270 nan 0.000 0.421 138 L N 0.126 121.202 121.223 -0.245 0.000 2.046 138 L HA -0.196 4.144 4.340 -0.000 0.000 0.208 138 L C 2.588 179.129 176.870 -0.548 0.000 1.077 138 L CA 1.126 55.661 54.840 -0.507 0.000 0.747 138 L CB -0.381 41.448 42.059 -0.384 0.000 0.896 138 L HN 0.202 nan 8.230 nan 0.000 0.432 139 R N -0.750 119.666 120.500 -0.139 0.000 2.117 139 R HA -0.197 4.143 4.340 -0.000 0.000 0.243 139 R C 2.596 178.911 176.300 0.025 0.000 1.143 139 R CA 1.697 57.828 56.100 0.051 0.000 0.968 139 R CB -0.417 29.955 30.300 0.121 0.000 0.863 139 R HN 0.241 nan 8.270 nan 0.000 0.444 140 S N 0.551 116.233 115.700 -0.029 0.000 2.368 140 S HA -0.179 4.291 4.470 -0.000 0.000 0.225 140 S C 1.872 176.464 174.600 -0.014 0.000 1.030 140 S CA 1.478 59.681 58.200 0.005 0.000 0.999 140 S CB -0.007 63.189 63.200 -0.006 0.000 0.844 140 S HN 0.285 nan 8.310 nan 0.000 0.459 141 K N -0.603 119.714 120.400 -0.138 0.000 2.001 141 K HA -0.070 4.250 4.320 -0.000 0.000 0.208 141 K C 1.703 178.344 176.600 0.068 0.000 1.048 141 K CA 1.588 57.804 56.287 -0.118 0.000 0.932 141 K CB -0.340 31.991 32.500 -0.281 0.000 0.715 141 K HN 0.361 nan 8.250 nan 0.000 0.437 142 F N 2.100 122.130 119.950 0.134 0.000 2.234 142 F HA -0.114 4.413 4.527 -0.000 0.000 0.299 142 F C 2.531 178.412 175.800 0.135 0.000 1.087 142 F CA 0.808 58.928 58.000 0.200 0.000 1.340 142 F CB -0.822 38.313 39.000 0.224 0.000 1.031 142 F HN 0.117 nan 8.300 nan 0.000 0.500 143 Q N -0.275 119.699 119.800 0.290 0.000 2.084 143 Q HA -0.172 4.168 4.340 -0.000 0.000 0.202 143 Q C 1.093 177.171 176.000 0.130 0.000 0.978 143 Q CA 1.154 57.075 55.803 0.196 0.000 0.844 143 Q CB -1.119 27.722 28.738 0.171 0.000 0.898 143 Q HN 0.490 nan 8.270 nan 0.000 0.426 146 Y N 0.000 120.352 120.300 0.087 0.000 2.660 146 Y HA 0.000 4.550 4.550 0.000 0.000 0.201 146 Y CA 0.000 58.126 58.100 0.044 0.000 1.940 146 Y CB 0.000 38.469 38.460 0.015 0.000 1.050 146 Y HN 0.000 nan 8.280 nan 0.000 0.758