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 3fbu_1_A DATA FIRST_RESID 1 DATA SEQUENCE MFIKAERLLI RKFEFKDWEA VHEYTSDSDV MKYIPEGVFT EEDTRNFVNK DATA SEQUENCE NMGXXAKNFP VILIGENILV GHIVFHKYFG EHTYEIGWVF NPKYFNKGYA DATA SEQUENCE SEAAQATLKY GFKEMKLHRI IATCQPENTP SYRVMEKIGM RREGYFKKCI DATA SEQUENCE PHGNEWWDEY YYAILEEE 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 0.000 176.173 176.300 -0.211 0.000 1.140 1 M CA 0.000 55.008 55.300 -0.486 0.000 0.988 1 M CB 0.000 32.035 32.600 -0.941 0.000 1.302 2 F N 5.017 124.766 119.950 -0.335 0.000 2.539 2 F HA 0.798 5.325 4.527 0.000 0.000 0.328 2 F C -1.711 173.937 175.800 -0.253 0.000 1.148 2 F CA -0.421 57.449 58.000 -0.215 0.000 0.940 2 F CB 0.965 39.913 39.000 -0.086 0.000 1.194 2 F HN 0.450 nan 8.300 nan 0.000 0.438 3 I N 6.062 126.186 120.570 -0.744 0.000 2.533 3 I HA 0.365 4.535 4.170 0.000 0.000 0.290 3 I C -1.042 174.753 176.117 -0.535 0.000 1.056 3 I CA -0.887 60.121 61.300 -0.485 0.000 1.057 3 I CB 2.262 39.986 38.000 -0.460 0.000 1.240 3 I HN 0.457 nan 8.210 nan 0.000 0.423 4 K N 4.987 125.228 120.400 -0.266 0.000 2.235 4 K HA 0.784 5.105 4.320 0.000 0.000 0.266 4 K C -0.423 176.112 176.600 -0.109 0.000 0.980 4 K CA -0.385 55.793 56.287 -0.180 0.000 0.849 4 K CB 2.327 34.816 32.500 -0.018 0.000 1.098 4 K HN 0.703 nan 8.250 nan 0.000 0.445 5 A N 2.511 125.266 122.820 -0.109 0.000 2.624 5 A HA 0.284 4.604 4.320 0.000 0.000 0.267 5 A C 0.827 178.389 177.584 -0.037 0.000 1.282 5 A CA -0.373 51.626 52.037 -0.064 0.000 0.934 5 A CB 0.378 19.338 19.000 -0.065 0.000 1.510 5 A HN 0.826 nan 8.150 nan 0.000 0.477 6 E N -0.422 119.766 120.200 -0.019 0.000 2.023 6 E HA -0.168 4.182 4.350 0.000 0.000 0.196 6 E C 1.638 178.239 176.600 0.002 0.000 1.003 6 E CA 1.596 57.994 56.400 -0.004 0.000 0.809 6 E CB -0.086 29.615 29.700 0.001 0.000 0.755 6 E HN 0.531 nan 8.360 nan 0.000 0.449 7 R N -0.439 120.069 120.500 0.013 0.000 2.404 7 R HA 0.195 4.535 4.340 0.000 0.000 0.237 7 R C -0.258 176.018 176.300 -0.039 0.000 0.907 7 R CA -0.094 56.020 56.100 0.023 0.000 1.063 7 R CB 0.465 30.834 30.300 0.114 0.000 1.134 7 R HN 0.040 nan 8.270 nan 0.000 0.529 8 L N -1.752 119.432 121.223 -0.065 0.000 2.479 8 L HA 0.679 5.019 4.340 0.000 0.000 0.255 8 L C -1.137 175.644 176.870 -0.149 0.000 1.026 8 L CA -1.643 53.123 54.840 -0.124 0.000 0.842 8 L CB 1.095 43.071 42.059 -0.140 0.000 1.444 8 L HN -0.185 nan 8.230 nan 0.000 0.409 9 L N -0.621 120.483 121.223 -0.197 0.000 2.333 9 L HA 0.876 5.216 4.340 0.000 0.000 0.263 9 L C -0.990 175.687 176.870 -0.322 0.000 1.014 9 L CA -0.771 53.877 54.840 -0.319 0.000 0.820 9 L CB 1.778 43.604 42.059 -0.389 0.000 1.352 9 L HN 0.596 nan 8.230 nan 0.000 0.421 10 I N 1.353 121.659 120.570 -0.441 0.000 2.465 10 I HA 0.733 4.903 4.170 0.000 0.000 0.291 10 I C -0.224 175.658 176.117 -0.392 0.000 1.014 10 I CA -0.586 60.512 61.300 -0.337 0.000 1.093 10 I CB 1.796 39.611 38.000 -0.309 0.000 1.267 10 I HN 0.897 nan 8.210 nan 0.000 0.431 11 R N 3.906 124.297 120.500 -0.181 0.000 2.846 11 R HA 0.652 4.992 4.340 0.000 0.000 0.263 11 R C -1.317 175.032 176.300 0.083 0.000 1.080 11 R CA -1.225 54.867 56.100 -0.013 0.000 0.961 11 R CB 1.349 31.714 30.300 0.108 0.000 1.231 11 R HN 0.273 nan 8.270 nan 0.000 0.465 12 K N 0.245 120.747 120.400 0.170 0.000 2.126 12 K HA 0.247 4.567 4.320 0.000 0.000 0.257 12 K C -0.767 175.871 176.600 0.063 0.000 1.007 12 K CA -0.453 55.934 56.287 0.167 0.000 0.928 12 K CB 0.389 33.026 32.500 0.227 0.000 1.013 12 K HN 0.202 nan 8.250 nan 0.000 0.473 13 F N 2.054 122.034 119.950 0.050 0.000 2.518 13 F HA 0.006 4.533 4.527 0.000 0.000 0.359 13 F C 1.056 176.892 175.800 0.059 0.000 1.118 13 F CA 0.409 58.423 58.000 0.023 0.000 1.287 13 F CB 0.517 39.481 39.000 -0.060 0.000 1.132 13 F HN 0.319 nan 8.300 nan 0.000 0.587 14 E N 2.793 123.182 120.200 0.315 0.000 2.212 14 E HA 0.098 4.448 4.350 0.000 0.000 0.270 14 E C 0.667 177.421 176.600 0.256 0.000 0.956 14 E CA -0.644 55.902 56.400 0.242 0.000 0.825 14 E CB 1.022 30.831 29.700 0.180 0.000 1.167 14 E HN 0.561 nan 8.360 nan 0.000 0.400 15 F N 2.852 122.874 119.950 0.120 0.000 2.161 15 F HA -0.210 4.317 4.527 0.000 0.000 0.300 15 F C 2.079 178.018 175.800 0.233 0.000 1.089 15 F CA 1.908 59.989 58.000 0.134 0.000 1.282 15 F CB 0.084 39.141 39.000 0.094 0.000 1.010 15 F HN 0.417 nan 8.300 nan 0.000 0.485 16 K N -0.753 119.741 120.400 0.157 0.000 2.515 16 K HA -0.127 4.193 4.320 0.000 0.000 0.196 16 K C 1.118 177.664 176.600 -0.090 0.000 1.038 16 K CA 1.400 57.700 56.287 0.021 0.000 0.967 16 K CB -0.514 32.018 32.500 0.053 0.000 0.780 16 K HN 0.190 nan 8.250 nan 0.000 0.483 17 D N 1.644 122.049 120.400 0.008 0.000 2.310 17 D HA -0.168 4.472 4.640 0.000 0.000 0.212 17 D C 1.655 177.924 176.300 -0.051 0.000 0.965 17 D CA 0.854 54.880 54.000 0.043 0.000 0.879 17 D CB -0.300 40.675 40.800 0.292 0.000 0.921 17 D HN 0.574 nan 8.370 nan 0.000 0.510 18 W N 1.870 123.007 121.300 -0.271 0.000 2.342 18 W HA -0.143 4.517 4.660 0.000 0.000 0.297 18 W C 1.323 177.754 176.519 -0.146 0.000 1.213 18 W CA 0.624 57.790 57.345 -0.298 0.000 1.251 18 W CB -0.723 28.415 29.460 -0.535 0.000 1.136 18 W HN -0.015 nan 8.180 nan 0.000 0.526 19 E N 1.124 120.731 120.200 -0.988 0.000 2.077 19 E HA -0.146 4.204 4.350 0.000 0.000 0.193 19 E C 2.665 179.084 176.600 -0.301 0.000 0.989 19 E CA 1.598 57.468 56.400 -0.882 0.000 0.800 19 E CB -0.351 28.769 29.700 -0.967 0.000 0.746 19 E HN 0.334 nan 8.360 nan 0.000 0.452 20 A N 0.812 123.514 122.820 -0.196 0.000 1.930 20 A HA -0.114 4.206 4.320 0.000 0.000 0.217 20 A C 2.451 180.025 177.584 -0.017 0.000 1.175 20 A CA 0.934 52.945 52.037 -0.044 0.000 0.627 20 A CB -0.452 18.552 19.000 0.007 0.000 0.815 20 A HN 0.102 nan 8.150 nan 0.000 0.443 21 V N -0.675 119.206 119.914 -0.054 0.000 2.358 21 V HA -0.254 3.866 4.120 0.000 0.000 0.246 21 V C 2.432 178.213 176.094 -0.523 0.000 1.047 21 V CA 2.368 64.475 62.300 -0.323 0.000 1.035 21 V CB -0.983 30.820 31.823 -0.033 0.000 0.658 21 V HN 0.808 nan 8.190 nan 0.000 0.452 22 H N 0.383 119.325 119.070 -0.212 0.000 2.457 22 H HA -0.192 4.364 4.556 0.000 0.000 0.297 22 H C 2.272 177.523 175.328 -0.129 0.000 1.092 22 H CA 1.942 57.930 56.048 -0.099 0.000 1.309 22 H CB -0.013 29.816 29.762 0.112 0.000 1.382 22 H HN 0.565 nan 8.280 nan 0.000 0.535 23 E N -0.602 119.519 120.200 -0.131 0.000 2.171 23 E HA -0.255 4.095 4.350 0.000 0.000 0.197 23 E C 1.385 177.960 176.600 -0.041 0.000 0.997 23 E CA 1.719 58.084 56.400 -0.060 0.000 0.810 23 E CB -0.101 29.628 29.700 0.048 0.000 0.738 23 E HN 0.833 nan 8.360 nan 0.000 0.467 24 Y N -2.049 118.212 120.300 -0.065 0.000 2.558 24 Y HA 0.247 4.797 4.550 0.000 0.000 0.273 24 Y C 2.294 178.113 175.900 -0.134 0.000 1.100 24 Y CA 0.547 58.606 58.100 -0.068 0.000 1.276 24 Y CB -0.730 37.730 38.460 0.001 0.000 1.196 24 Y HN -0.033 nan 8.280 nan 0.000 0.527 25 T N -1.474 112.818 114.554 -0.437 0.000 3.035 25 T HA -0.108 4.242 4.350 0.000 0.000 0.268 25 T C 1.651 176.141 174.700 -0.349 0.000 1.109 25 T CA 0.981 62.791 62.100 -0.484 0.000 1.119 25 T CB -0.731 67.661 68.868 -0.793 0.000 0.900 25 T HN 0.484 nan 8.240 nan 0.000 0.503 26 S N 0.219 115.679 115.700 -0.399 0.000 2.593 26 S HA 0.087 4.557 4.470 0.000 0.000 0.217 26 S C 0.434 174.957 174.600 -0.127 0.000 0.966 26 S CA -0.379 57.641 58.200 -0.302 0.000 0.914 26 S CB -0.276 62.572 63.200 -0.587 0.000 0.776 26 S HN 0.486 nan 8.310 nan 0.000 0.523 27 D N 2.345 122.691 120.400 -0.090 0.000 2.280 27 D HA 0.278 4.918 4.640 0.000 0.000 0.243 27 D C 1.150 177.454 176.300 0.006 0.000 1.129 27 D CA 0.059 54.046 54.000 -0.022 0.000 0.848 27 D CB 1.907 42.712 40.800 0.009 0.000 1.107 27 D HN 0.254 nan 8.370 nan 0.000 0.471 28 S N 2.704 118.412 115.700 0.013 0.000 2.436 28 S HA -0.110 4.360 4.470 0.000 0.000 0.228 28 S C 1.104 175.720 174.600 0.027 0.000 1.014 28 S CA 0.436 58.651 58.200 0.024 0.000 0.950 28 S CB 0.179 63.395 63.200 0.026 0.000 0.784 28 S HN 0.417 nan 8.310 nan 0.000 0.504 29 D N 1.854 122.275 120.400 0.035 0.000 2.117 29 D HA -0.008 4.632 4.640 0.000 0.000 0.198 29 D C 2.137 178.492 176.300 0.091 0.000 0.982 29 D CA 0.952 54.982 54.000 0.049 0.000 0.828 29 D CB -0.461 40.376 40.800 0.063 0.000 0.967 29 D HN 0.319 nan 8.370 nan 0.000 0.464 30 V N 1.135 121.121 119.914 0.119 0.000 2.343 30 V HA -0.195 3.925 4.120 0.000 0.000 0.247 30 V C 2.011 178.188 176.094 0.139 0.000 1.051 30 V CA 1.198 63.608 62.300 0.182 0.000 1.036 30 V CB -0.245 31.698 31.823 0.200 0.000 0.654 30 V HN 0.241 nan 8.190 nan 0.000 0.451 31 M N -0.389 119.257 119.600 0.076 0.000 2.453 31 M HA 0.129 4.609 4.480 0.000 0.000 0.239 31 M C 1.762 178.103 176.300 0.068 0.000 1.151 31 M CA 0.260 55.596 55.300 0.060 0.000 0.989 31 M CB -0.676 31.925 32.600 0.002 0.000 1.548 31 M HN 0.334 nan 8.290 nan 0.000 0.479 32 K N 1.514 121.917 120.400 0.006 0.000 2.059 32 K HA -0.194 4.126 4.320 0.000 0.000 0.212 32 K C 0.859 177.367 176.600 -0.154 0.000 1.050 32 K CA 2.139 58.342 56.287 -0.141 0.000 0.927 32 K CB -0.226 32.058 32.500 -0.360 0.000 0.714 32 K HN 0.284 nan 8.250 nan 0.000 0.447 33 Y N 0.014 120.400 120.300 0.143 0.000 2.468 33 Y HA 0.283 4.833 4.550 0.000 0.000 0.268 33 Y C -0.164 175.883 175.900 0.245 0.000 1.177 33 Y CA -0.746 57.474 58.100 0.200 0.000 1.265 33 Y CB 0.391 38.881 38.460 0.051 0.000 1.103 33 Y HN -0.066 nan 8.280 nan 0.000 0.522 34 I N 1.981 122.723 120.570 0.287 0.000 2.342 34 I HA 0.168 4.338 4.170 0.000 0.000 0.291 34 I C -1.401 174.849 176.117 0.221 0.000 1.010 34 I CA -3.414 58.021 61.300 0.225 0.000 1.308 34 I CB 0.981 39.066 38.000 0.143 0.000 1.400 34 I HN -0.040 nan 8.210 nan 0.000 0.488 35 P HA -0.192 nan 4.420 nan 0.000 0.215 35 P C 1.361 178.749 177.300 0.146 0.000 1.163 35 P CA 1.359 64.555 63.100 0.160 0.000 0.894 35 P CB 0.370 32.147 31.700 0.129 0.000 0.791 36 E N -0.819 119.484 120.200 0.171 0.000 2.209 36 E HA -0.029 4.321 4.350 0.000 0.000 0.196 36 E C 1.236 177.941 176.600 0.176 0.000 0.993 36 E CA 0.777 57.284 56.400 0.179 0.000 0.819 36 E CB -0.579 29.305 29.700 0.307 0.000 0.745 36 E HN 0.220 nan 8.360 nan 0.000 0.477 37 G N -0.120 108.788 108.800 0.179 0.000 2.601 37 G HA2 -0.321 3.639 3.960 0.000 0.000 0.252 37 G HA3 -0.321 3.639 3.960 0.000 0.000 0.252 37 G C -0.105 174.901 174.900 0.178 0.000 1.294 37 G CA -0.357 44.833 45.100 0.151 0.000 0.912 37 G HN 0.182 nan 8.290 nan 0.000 0.574 38 V N 1.159 121.156 119.914 0.140 0.000 2.740 38 V HA 0.375 4.495 4.120 0.000 0.000 0.303 38 V C 0.618 176.901 176.094 0.314 0.000 1.054 38 V CA 0.126 62.511 62.300 0.141 0.000 1.106 38 V CB 0.602 32.474 31.823 0.082 0.000 0.957 38 V HN 0.502 nan 8.190 nan 0.000 0.486 39 F N 3.016 122.966 119.950 -0.000 0.000 2.384 39 F HA 0.392 4.919 4.527 -0.000 0.000 0.338 39 F C 1.032 176.906 175.800 0.124 0.000 1.103 39 F CA -1.086 56.934 58.000 0.035 0.000 1.157 39 F CB 1.133 40.150 39.000 0.030 0.000 1.167 39 F HN 0.650 nan 8.300 nan 0.000 0.529 40 T N -0.921 113.783 114.554 0.251 0.000 2.788 40 T HA 0.175 4.525 4.350 0.000 0.000 0.287 40 T C 1.122 175.953 174.700 0.217 0.000 1.007 40 T CA -0.525 61.702 62.100 0.212 0.000 1.005 40 T CB 0.758 69.658 68.868 0.053 0.000 1.012 40 T HN 0.651 nan 8.240 nan 0.000 0.530 41 E N 0.104 120.303 120.200 -0.003 0.000 2.085 41 E HA -0.214 4.136 4.350 0.000 0.000 0.194 41 E C 2.066 178.472 176.600 -0.322 0.000 0.994 41 E CA 1.581 57.772 56.400 -0.348 0.000 0.801 41 E CB -0.102 29.421 29.700 -0.294 0.000 0.743 41 E HN 0.907 nan 8.360 nan 0.000 0.453 42 E N 0.804 120.870 120.200 -0.224 0.000 2.110 42 E HA -0.223 4.127 4.350 0.000 0.000 0.193 42 E C 1.509 177.982 176.600 -0.212 0.000 0.988 42 E CA 1.427 57.687 56.400 -0.234 0.000 0.804 42 E CB 0.135 29.737 29.700 -0.164 0.000 0.745 42 E HN 0.140 nan 8.360 nan 0.000 0.458 43 D N -0.227 120.062 120.400 -0.184 0.000 2.097 43 D HA -0.135 4.505 4.640 0.000 0.000 0.195 43 D C 1.956 178.108 176.300 -0.247 0.000 0.989 43 D CA 1.843 55.641 54.000 -0.337 0.000 0.827 43 D CB -0.566 39.917 40.800 -0.528 0.000 0.966 43 D HN 0.215 nan 8.370 nan 0.000 0.456 44 T N 1.045 115.643 114.554 0.075 0.000 2.708 44 T HA -0.115 4.235 4.350 0.000 0.000 0.266 44 T C 2.021 176.757 174.700 0.060 0.000 1.037 44 T CA 0.910 63.199 62.100 0.315 0.000 1.146 44 T CB -0.066 69.110 68.868 0.514 0.000 0.865 44 T HN 0.145 nan 8.240 nan 0.000 0.435 45 R N 1.082 121.432 120.500 -0.250 0.000 2.091 45 R HA -0.080 4.260 4.340 0.000 0.000 0.238 45 R C 2.445 178.687 176.300 -0.097 0.000 1.136 45 R CA 1.434 57.305 56.100 -0.382 0.000 0.959 45 R CB -0.348 29.578 30.300 -0.624 0.000 0.856 45 R HN 0.342 nan 8.270 nan 0.000 0.437 46 N N 0.509 119.144 118.700 -0.110 0.000 2.084 46 N HA -0.186 4.554 4.740 0.000 0.000 0.190 46 N C 1.508 176.994 175.510 -0.040 0.000 1.030 46 N CA 1.140 54.142 53.050 -0.080 0.000 0.849 46 N CB -0.466 37.949 38.487 -0.120 0.000 1.012 46 N HN 0.123 nan 8.380 nan 0.000 0.423 47 F N 1.913 121.765 119.950 -0.164 0.000 2.069 47 F HA -0.170 4.357 4.527 -0.000 0.000 0.298 47 F C 2.130 177.800 175.800 -0.218 0.000 1.113 47 F CA 1.092 59.016 58.000 -0.127 0.000 1.214 47 F CB -0.529 38.490 39.000 0.032 0.000 0.978 47 F HN -0.204 nan 8.300 nan 0.000 0.474 48 V N 0.874 120.538 119.914 -0.416 0.000 2.295 48 V HA -0.340 3.780 4.120 0.000 0.000 0.246 48 V C 2.227 178.116 176.094 -0.342 0.000 1.049 48 V CA 2.219 64.079 62.300 -0.733 0.000 1.024 48 V CB -1.182 30.300 31.823 -0.567 0.000 0.648 48 V HN 0.499 nan 8.190 nan 0.000 0.447 49 N N 0.742 119.398 118.700 -0.073 0.000 2.069 49 N HA -0.255 4.485 4.740 0.000 0.000 0.191 49 N C 1.869 177.327 175.510 -0.087 0.000 1.031 49 N CA 1.997 55.051 53.050 0.007 0.000 0.852 49 N CB -0.328 38.164 38.487 0.008 0.000 1.018 49 N HN 0.467 nan 8.380 nan 0.000 0.423 50 K N -0.264 120.051 120.400 -0.140 0.000 2.147 50 K HA -0.030 4.290 4.320 0.000 0.000 0.205 50 K C 0.487 176.994 176.600 -0.155 0.000 1.049 50 K CA 1.083 57.291 56.287 -0.131 0.000 0.936 50 K CB -0.018 32.410 32.500 -0.119 0.000 0.722 50 K HN 0.291 nan 8.250 nan 0.000 0.446 51 N N 0.354 118.905 118.700 -0.248 0.000 2.295 51 N HA 0.065 4.805 4.740 0.000 0.000 0.221 51 N C 0.698 176.177 175.510 -0.052 0.000 1.129 51 N CA 0.134 53.061 53.050 -0.206 0.000 0.836 51 N CB 0.416 38.688 38.487 -0.358 0.000 1.040 51 N HN 0.313 nan 8.380 nan 0.000 0.494 52 M N -0.209 119.382 119.600 -0.016 0.000 2.476 52 M HA 0.087 4.567 4.480 0.000 0.000 0.262 52 M C 1.440 177.772 176.300 0.053 0.000 1.111 52 M CA 0.001 55.336 55.300 0.060 0.000 1.127 52 M CB -0.012 32.631 32.600 0.072 0.000 1.376 52 M HN 0.007 nan 8.290 nan 0.000 0.465 57 K N 0.988 121.264 120.400 -0.207 0.000 2.438 57 K HA 0.237 4.557 4.320 0.000 0.000 0.206 57 K C -0.195 176.384 176.600 -0.034 0.000 1.081 57 K CA 0.010 56.303 56.287 0.010 0.000 1.053 57 K CB 0.695 33.238 32.500 0.071 0.000 0.908 57 K HN 0.646 nan 8.250 nan 0.000 0.556 58 N N 0.542 118.936 118.700 -0.510 0.000 2.235 58 N HA 0.378 5.118 4.740 0.000 0.000 0.293 58 N C -1.526 173.539 175.510 -0.742 0.000 1.083 58 N CA -0.418 52.513 53.050 -0.198 0.000 0.801 58 N CB 1.749 40.323 38.487 0.145 0.000 1.559 58 N HN -0.155 nan 8.380 nan 0.000 0.472 59 F N 1.313 121.255 119.950 -0.014 0.000 2.585 59 F HA 0.384 4.911 4.527 -0.000 0.000 0.319 59 F C -2.157 173.412 175.800 -0.384 0.000 1.165 59 F CA -1.638 56.178 58.000 -0.307 0.000 0.949 59 F CB 2.272 41.204 39.000 -0.115 0.000 1.218 59 F HN 0.158 nan 8.300 nan 0.000 0.453 60 P HA 0.135 nan 4.420 nan 0.000 0.272 60 P C -0.720 176.478 177.300 -0.170 0.000 1.223 60 P CA -0.125 62.767 63.100 -0.346 0.000 0.784 60 P CB 1.705 33.161 31.700 -0.405 0.000 0.923 61 V N 4.359 124.180 119.914 -0.155 0.000 2.384 61 V HA 0.302 4.423 4.120 0.000 0.000 0.287 61 V C 0.340 176.323 176.094 -0.185 0.000 1.020 61 V CA -0.505 61.699 62.300 -0.160 0.000 0.850 61 V CB 1.173 32.910 31.823 -0.143 0.000 0.987 61 V HN 0.369 nan 8.190 nan 0.000 0.436 62 I N 5.493 125.957 120.570 -0.177 0.000 2.406 62 I HA 0.381 4.551 4.170 0.000 0.000 0.290 62 I C -0.011 175.985 176.117 -0.202 0.000 0.999 62 I CA -0.733 60.464 61.300 -0.171 0.000 1.124 62 I CB 1.869 39.802 38.000 -0.112 0.000 1.289 62 I HN 0.445 nan 8.210 nan 0.000 0.441 63 L N 6.467 127.537 121.223 -0.255 0.000 2.477 63 L HA 0.186 4.526 4.340 0.000 0.000 0.272 63 L C 0.360 177.148 176.870 -0.137 0.000 1.157 63 L CA -0.015 54.673 54.840 -0.253 0.000 0.889 63 L CB 0.272 42.144 42.059 -0.312 0.000 1.158 63 L HN 0.402 nan 8.230 nan 0.000 0.473 64 I N 4.346 124.856 120.570 -0.100 0.000 2.618 64 I HA 0.077 4.247 4.170 0.000 0.000 0.284 64 I C 1.351 177.450 176.117 -0.030 0.000 1.146 64 I CA 1.127 62.397 61.300 -0.050 0.000 1.425 64 I CB 0.576 38.557 38.000 -0.032 0.000 1.383 64 I HN 0.920 nan 8.210 nan 0.000 0.562 65 G N 4.498 113.288 108.800 -0.015 0.000 3.757 65 G HA2 -0.308 3.652 3.960 0.000 0.000 0.215 65 G HA3 -0.308 3.652 3.960 0.000 0.000 0.215 65 G C 0.916 175.812 174.900 -0.006 0.000 1.411 65 G CA 0.275 45.372 45.100 -0.004 0.000 0.896 65 G HN 0.604 nan 8.290 nan 0.000 0.581 66 E N 0.956 121.148 120.200 -0.014 0.000 2.265 66 E HA -0.029 4.322 4.350 0.000 0.000 0.196 66 E C 1.215 177.799 176.600 -0.027 0.000 0.996 66 E CA 0.555 56.948 56.400 -0.012 0.000 0.832 66 E CB -0.102 29.591 29.700 -0.011 0.000 0.756 66 E HN 0.539 nan 8.360 nan 0.000 0.491 67 N N 0.510 119.185 118.700 -0.043 0.000 2.714 67 N HA -0.195 4.545 4.740 0.000 0.000 0.253 67 N C -1.405 174.070 175.510 -0.058 0.000 1.024 67 N CA 0.580 53.604 53.050 -0.043 0.000 0.726 67 N CB -1.228 37.249 38.487 -0.017 0.000 0.908 67 N HN 0.162 nan 8.380 nan 0.000 0.542 68 I N 0.738 121.243 120.570 -0.107 0.000 2.433 68 I HA 0.267 4.437 4.170 0.000 0.000 0.292 68 I C 0.523 176.525 176.117 -0.193 0.000 1.001 68 I CA -1.003 60.215 61.300 -0.137 0.000 1.119 68 I CB 1.626 39.514 38.000 -0.185 0.000 1.289 68 I HN 0.118 nan 8.210 nan 0.000 0.438 69 L N 7.750 128.899 121.223 -0.123 0.000 2.315 69 L HA 0.205 4.545 4.340 0.000 0.000 0.283 69 L C 0.842 177.622 176.870 -0.150 0.000 1.089 69 L CA -0.178 54.603 54.840 -0.098 0.000 0.833 69 L CB 0.872 42.946 42.059 0.026 0.000 1.170 69 L HN 0.649 nan 8.230 nan 0.000 0.442 70 V N 1.703 121.448 119.914 -0.282 0.000 3.643 70 V HA 0.690 4.810 4.120 0.000 0.000 0.280 70 V C 0.633 176.491 176.094 -0.393 0.000 1.351 70 V CA 0.577 62.661 62.300 -0.359 0.000 1.073 70 V CB -0.377 31.111 31.823 -0.557 0.000 0.863 70 V HN 0.885 nan 8.190 nan 0.000 0.436 71 G N 0.077 108.557 108.800 -0.533 0.000 2.321 71 G HA2 0.456 4.416 3.960 0.000 0.000 0.296 71 G HA3 0.456 4.416 3.960 0.000 0.000 0.296 71 G C -1.467 173.152 174.900 -0.469 0.000 1.287 71 G CA -0.192 44.308 45.100 -1.000 0.000 0.846 71 G HN 0.998 nan 8.290 nan 0.000 0.508 72 H N -1.120 117.701 119.070 -0.414 0.000 2.895 72 H HA 0.704 5.260 4.556 0.000 0.000 0.373 72 H C -1.411 173.981 175.328 0.105 0.000 1.174 72 H CA -0.977 55.042 56.048 -0.049 0.000 1.144 72 H CB 1.962 31.896 29.762 0.286 0.000 1.793 72 H HN 0.440 nan 8.280 nan 0.000 0.551 73 I N 2.938 123.700 120.570 0.321 0.000 2.353 73 I HA 0.129 4.299 4.170 0.000 0.000 0.293 73 I C 0.305 176.753 176.117 0.551 0.000 0.992 73 I CA -0.780 60.766 61.300 0.410 0.000 1.268 73 I CB 1.705 39.899 38.000 0.323 0.000 1.387 73 I HN 0.368 nan 8.210 nan 0.000 0.478 74 V N 7.539 127.737 119.914 0.474 0.000 2.432 74 V HA 0.325 4.445 4.120 0.000 0.000 0.275 74 V C -0.535 175.876 176.094 0.528 0.000 1.043 74 V CA -0.396 62.196 62.300 0.487 0.000 0.925 74 V CB 1.069 33.096 31.823 0.340 0.000 0.985 74 V HN 0.499 nan 8.190 nan 0.000 0.466 75 F N 6.397 126.605 119.950 0.430 0.000 2.787 75 F HA 0.660 5.187 4.527 0.000 0.000 0.340 75 F C -0.579 175.493 175.800 0.454 0.000 1.232 75 F CA -0.563 57.652 58.000 0.358 0.000 1.051 75 F CB 1.199 40.410 39.000 0.351 0.000 1.330 75 F HN 0.824 nan 8.300 nan 0.000 0.522 76 H N 1.839 120.822 119.070 -0.146 0.000 3.014 76 H HA 0.503 5.059 4.556 0.000 0.000 0.337 76 H C -1.464 173.261 175.328 -1.005 0.000 1.320 76 H CA -1.454 54.355 56.048 -0.399 0.000 1.128 76 H CB 0.971 30.667 29.762 -0.111 0.000 1.862 76 H HN 0.337 nan 8.280 nan 0.000 0.536 77 K N 0.685 120.477 120.400 -1.013 0.000 2.524 77 K HA -0.043 4.277 4.320 0.000 0.000 0.279 77 K C -0.727 175.785 176.600 -0.146 0.000 0.993 77 K CA 0.504 56.288 56.287 -0.837 0.000 1.030 77 K CB 0.362 32.610 32.500 -0.420 0.000 0.891 77 K HN 0.607 nan 8.250 nan 0.000 0.488 78 Y N 2.535 122.722 120.300 -0.189 0.000 2.769 78 Y HA 0.202 4.752 4.550 -0.000 0.000 0.266 78 Y C -0.536 175.451 175.900 0.144 0.000 1.091 78 Y CA -0.154 57.958 58.100 0.020 0.000 1.272 78 Y CB 0.778 39.258 38.460 0.035 0.000 1.469 78 Y HN 0.512 nan 8.280 nan 0.000 0.475 79 F N 1.971 121.894 119.950 -0.044 0.000 2.659 79 F HA 0.590 5.117 4.527 -0.000 0.000 0.342 79 F C 0.368 175.951 175.800 -0.360 0.000 1.168 79 F CA -0.840 57.074 58.000 -0.143 0.000 1.003 79 F CB 0.760 39.808 39.000 0.079 0.000 1.267 79 F HN 0.455 nan 8.300 nan 0.000 0.463 80 G N 5.946 114.639 108.800 -0.178 0.000 2.574 80 G HA2 -0.307 3.653 3.960 0.000 0.000 0.282 80 G HA3 -0.307 3.653 3.960 0.000 0.000 0.282 80 G C 0.562 175.312 174.900 -0.248 0.000 1.257 80 G CA 0.519 45.435 45.100 -0.307 0.000 0.956 80 G HN 0.684 nan 8.290 nan 0.000 0.560 81 E N 0.398 120.491 120.200 -0.178 0.000 2.474 81 E HA 0.132 4.483 4.350 0.000 0.000 0.195 81 E C 1.620 178.287 176.600 0.112 0.000 1.039 81 E CA 0.857 57.276 56.400 0.032 0.000 0.881 81 E CB 0.211 29.960 29.700 0.082 0.000 0.970 81 E HN 0.799 nan 8.360 nan 0.000 0.486 82 H N -1.389 117.761 119.070 0.134 0.000 2.595 82 H HA 0.238 4.794 4.556 0.000 0.000 0.265 82 H C 0.173 175.659 175.328 0.263 0.000 0.953 82 H CA 0.172 56.314 56.048 0.157 0.000 1.197 82 H CB 0.341 30.147 29.762 0.073 0.000 1.438 82 H HN -0.236 nan 8.280 nan 0.000 0.531 83 T N 0.819 115.495 114.554 0.202 0.000 2.881 83 T HA 0.352 4.702 4.350 0.000 0.000 0.291 83 T C -1.294 173.648 174.700 0.402 0.000 0.990 83 T CA -0.584 61.758 62.100 0.403 0.000 0.976 83 T CB 1.312 70.512 68.868 0.553 0.000 0.970 83 T HN 0.224 nan 8.240 nan 0.000 0.438 84 Y N 1.128 121.448 120.300 0.032 0.000 2.587 84 Y HA 0.555 5.105 4.550 -0.000 0.000 0.337 84 Y C 0.524 176.330 175.900 -0.156 0.000 1.065 84 Y CA -1.138 56.874 58.100 -0.148 0.000 1.126 84 Y CB 1.711 39.864 38.460 -0.513 0.000 1.279 84 Y HN 0.549 nan 8.280 nan 0.000 0.489 85 E N 2.309 122.379 120.200 -0.217 0.000 2.195 85 E HA 0.516 4.866 4.350 0.000 0.000 0.271 85 E C -1.787 174.705 176.600 -0.179 0.000 0.923 85 E CA -0.648 55.572 56.400 -0.301 0.000 0.790 85 E CB 1.836 31.296 29.700 -0.400 0.000 1.155 85 E HN 0.602 nan 8.360 nan 0.000 0.402 86 I N 2.854 123.387 120.570 -0.061 0.000 2.740 86 I HA 0.769 4.939 4.170 0.000 0.000 0.303 86 I C -0.381 175.515 176.117 -0.367 0.000 1.044 86 I CA -0.357 60.971 61.300 0.046 0.000 1.064 86 I CB 1.845 39.978 38.000 0.223 0.000 1.249 86 I HN 0.702 nan 8.210 nan 0.000 0.433 87 G N 4.133 112.678 108.800 -0.425 0.000 2.619 87 G HA2 0.631 4.591 3.960 0.000 0.000 0.305 87 G HA3 0.631 4.591 3.960 0.000 0.000 0.305 87 G C -2.643 172.020 174.900 -0.395 0.000 1.330 87 G CA -0.560 43.967 45.100 -0.955 0.000 0.789 87 G HN 0.777 nan 8.290 nan 0.000 0.487 88 W N -1.607 119.769 121.300 0.128 0.000 3.645 88 W HA 0.631 5.291 4.660 -0.000 0.000 0.285 88 W C -1.544 175.012 176.519 0.062 0.000 1.266 88 W CA -1.309 56.121 57.345 0.142 0.000 1.212 88 W CB 0.955 30.532 29.460 0.196 0.000 1.306 88 W HN 0.481 nan 8.180 nan 0.000 0.552 89 V N 3.027 122.996 119.914 0.091 0.000 2.612 89 V HA 0.633 4.753 4.120 0.000 0.000 0.301 89 V C -1.200 174.718 176.094 -0.294 0.000 1.059 89 V CA -0.672 61.612 62.300 -0.027 0.000 0.886 89 V CB 1.192 32.913 31.823 -0.171 0.000 1.007 89 V HN 0.507 nan 8.190 nan 0.000 0.426 90 F N 1.884 121.693 119.950 -0.234 0.000 2.593 90 F HA 0.527 5.054 4.527 0.000 0.000 0.320 90 F C 0.410 176.034 175.800 -0.293 0.000 1.060 90 F CA -0.906 56.924 58.000 -0.283 0.000 0.940 90 F CB 1.782 40.857 39.000 0.125 0.000 1.268 90 F HN 0.451 nan 8.300 nan 0.000 0.475 91 N N 3.109 121.676 118.700 -0.222 0.000 2.442 91 N HA 0.171 4.911 4.740 0.000 0.000 0.265 91 N C -2.000 173.309 175.510 -0.335 0.000 1.138 91 N CA -1.741 51.260 53.050 -0.082 0.000 0.956 91 N CB 1.438 40.052 38.487 0.211 0.000 1.067 91 N HN 0.136 nan 8.380 nan 0.000 0.474 92 P HA -0.125 nan 4.420 nan 0.000 0.219 92 P C 0.663 177.490 177.300 -0.788 0.000 1.146 92 P CA 1.387 63.510 63.100 -1.629 0.000 0.808 92 P CB 0.302 31.492 31.700 -0.850 0.000 0.779 93 K N -1.566 118.560 120.400 -0.457 0.000 2.281 93 K HA -0.142 4.178 4.320 0.000 0.000 0.203 93 K C 0.876 177.084 176.600 -0.654 0.000 1.046 93 K CA 1.268 57.228 56.287 -0.545 0.000 0.938 93 K CB -0.388 31.697 32.500 -0.691 0.000 0.737 93 K HN 0.323 nan 8.250 nan 0.000 0.458 94 Y N -1.086 119.194 120.300 -0.033 0.000 2.612 94 Y HA 0.197 4.747 4.550 0.000 0.000 0.250 94 Y C 0.070 176.130 175.900 0.267 0.000 1.175 94 Y CA -0.986 57.228 58.100 0.190 0.000 1.205 94 Y CB 0.278 38.941 38.460 0.339 0.000 1.201 94 Y HN -0.193 nan 8.280 nan 0.000 0.532 95 F N 1.599 121.600 119.950 0.083 0.000 2.490 95 F HA 0.070 4.597 4.527 0.000 0.000 0.336 95 F C 1.180 176.912 175.800 -0.113 0.000 1.178 95 F CA -0.386 57.596 58.000 -0.031 0.000 1.301 95 F CB 0.122 39.094 39.000 -0.046 0.000 1.175 95 F HN 0.219 nan 8.300 nan 0.000 0.593 96 N N 0.650 119.343 118.700 -0.012 0.000 2.741 96 N HA -0.233 4.507 4.740 0.000 0.000 0.250 96 N C 0.334 175.738 175.510 -0.177 0.000 1.115 96 N CA 0.938 53.916 53.050 -0.120 0.000 0.724 96 N CB -1.029 37.421 38.487 -0.062 0.000 1.090 96 N HN 0.640 nan 8.380 nan 0.000 0.558 97 K N -0.534 119.694 120.400 -0.286 0.000 2.374 97 K HA 0.303 4.623 4.320 0.000 0.000 0.202 97 K C 1.286 177.560 176.600 -0.543 0.000 1.040 97 K CA 0.533 56.545 56.287 -0.459 0.000 1.085 97 K CB 0.726 32.808 32.500 -0.697 0.000 0.873 97 K HN 0.259 nan 8.250 nan 0.000 0.539 98 G N 0.937 109.484 108.800 -0.422 0.000 2.157 98 G HA2 -0.302 3.658 3.960 0.000 0.000 0.248 98 G HA3 -0.302 3.658 3.960 0.000 0.000 0.248 98 G C 0.457 175.196 174.900 -0.268 0.000 0.979 98 G CA 0.145 45.044 45.100 -0.336 0.000 0.650 98 G HN 0.196 nan 8.290 nan 0.000 0.529 99 Y N 0.338 120.501 120.300 -0.229 0.000 2.163 99 Y HA 0.196 4.746 4.550 0.000 0.000 0.288 99 Y C 3.131 178.780 175.900 -0.417 0.000 1.136 99 Y CA 1.682 59.656 58.100 -0.211 0.000 1.147 99 Y CB -1.094 37.334 38.460 -0.053 0.000 0.987 99 Y HN 0.407 nan 8.280 nan 0.000 0.509 100 A N -0.480 121.909 122.820 -0.718 0.000 1.877 100 A HA -0.185 4.135 4.320 0.000 0.000 0.216 100 A C 2.469 179.715 177.584 -0.563 0.000 1.186 100 A CA 2.179 53.635 52.037 -0.968 0.000 0.620 100 A CB -1.045 17.204 19.000 -1.252 0.000 0.822 100 A HN 0.408 nan 8.150 nan 0.000 0.443 101 S N -0.706 114.689 115.700 -0.507 0.000 2.383 101 S HA -0.161 4.309 4.470 0.000 0.000 0.227 101 S C 1.933 176.390 174.600 -0.237 0.000 1.026 101 S CA 1.313 59.272 58.200 -0.401 0.000 0.981 101 S CB -0.271 62.722 63.200 -0.346 0.000 0.818 101 S HN 0.758 nan 8.310 nan 0.000 0.472 102 E N 1.463 121.564 120.200 -0.165 0.000 2.051 102 E HA -0.150 4.200 4.350 0.000 0.000 0.192 102 E C 2.125 178.685 176.600 -0.067 0.000 0.991 102 E CA 1.057 57.407 56.400 -0.083 0.000 0.799 102 E CB -0.266 29.425 29.700 -0.015 0.000 0.748 102 E HN 0.475 nan 8.360 nan 0.000 0.449 103 A N 1.071 123.867 122.820 -0.041 0.000 1.898 103 A HA -0.038 4.282 4.320 0.000 0.000 0.216 103 A C 2.368 179.933 177.584 -0.032 0.000 1.181 103 A CA 1.716 53.751 52.037 -0.003 0.000 0.620 103 A CB -0.683 18.403 19.000 0.143 0.000 0.819 103 A HN 0.419 nan 8.150 nan 0.000 0.442 104 A N -0.907 121.883 122.820 -0.051 0.000 1.929 104 A HA -0.152 4.168 4.320 0.000 0.000 0.216 104 A C 2.175 179.727 177.584 -0.054 0.000 1.176 104 A CA 1.651 53.681 52.037 -0.012 0.000 0.628 104 A CB -0.545 18.400 19.000 -0.091 0.000 0.816 104 A HN 0.647 nan 8.150 nan 0.000 0.444 105 Q N -0.354 119.396 119.800 -0.083 0.000 2.061 105 Q HA -0.174 4.166 4.340 0.000 0.000 0.204 105 Q C 2.186 178.157 176.000 -0.048 0.000 0.984 105 Q CA 1.820 57.591 55.803 -0.054 0.000 0.846 105 Q CB -0.363 28.338 28.738 -0.061 0.000 0.902 105 Q HN 0.599 nan 8.270 nan 0.000 0.421 106 A N -0.158 122.620 122.820 -0.070 0.000 1.933 106 A HA -0.180 4.140 4.320 0.000 0.000 0.218 106 A C 2.199 179.711 177.584 -0.120 0.000 1.175 106 A CA 1.938 53.927 52.037 -0.080 0.000 0.628 106 A CB -0.927 18.012 19.000 -0.103 0.000 0.814 106 A HN 0.514 nan 8.150 nan 0.000 0.444 107 T N 0.599 115.036 114.554 -0.195 0.000 2.737 107 T HA -0.076 4.274 4.350 0.000 0.000 0.265 107 T C 1.822 176.291 174.700 -0.385 0.000 1.038 107 T CA 1.409 63.283 62.100 -0.376 0.000 1.144 107 T CB -0.418 68.155 68.868 -0.492 0.000 0.866 107 T HN 0.380 nan 8.240 nan 0.000 0.434 108 L N 0.587 121.668 121.223 -0.238 0.000 2.012 108 L HA -0.174 4.166 4.340 0.000 0.000 0.210 108 L C 2.687 179.513 176.870 -0.073 0.000 1.073 108 L CA 1.571 56.301 54.840 -0.182 0.000 0.748 108 L CB -0.559 41.524 42.059 0.040 0.000 0.891 108 L HN 0.246 nan 8.230 nan 0.000 0.431 109 K N -0.864 119.555 120.400 0.032 0.000 2.032 109 K HA -0.250 4.070 4.320 0.000 0.000 0.209 109 K C 2.156 178.801 176.600 0.075 0.000 1.048 109 K CA 1.845 58.191 56.287 0.099 0.000 0.927 109 K CB -0.440 32.098 32.500 0.064 0.000 0.712 109 K HN 0.161 nan 8.250 nan 0.000 0.441 110 Y N 1.409 121.643 120.300 -0.110 0.000 2.128 110 Y HA -0.212 4.338 4.550 0.000 0.000 0.284 110 Y C 2.324 178.152 175.900 -0.120 0.000 1.154 110 Y CA 1.833 59.862 58.100 -0.118 0.000 1.149 110 Y CB -0.737 37.613 38.460 -0.183 0.000 0.976 110 Y HN 0.074 nan 8.280 nan 0.000 0.505 111 G N -0.698 108.032 108.800 -0.116 0.000 2.446 111 G HA2 -0.283 3.677 3.960 0.000 0.000 0.217 111 G HA3 -0.283 3.677 3.960 0.000 0.000 0.217 111 G C 1.382 176.138 174.900 -0.240 0.000 1.168 111 G CA 1.212 46.190 45.100 -0.203 0.000 0.771 111 G HN 0.412 nan 8.290 nan 0.000 0.551 112 F N 0.699 120.631 119.950 -0.031 0.000 2.219 112 F HA 0.256 4.784 4.527 0.000 0.000 0.294 112 F C 2.662 178.430 175.800 -0.054 0.000 1.086 112 F CA 0.990 58.975 58.000 -0.026 0.000 1.330 112 F CB -0.197 38.800 39.000 -0.005 0.000 1.047 112 F HN 0.036 nan 8.300 nan 0.000 0.495 113 K N -0.264 120.207 120.400 0.117 0.000 2.044 113 K HA -0.054 4.266 4.320 0.000 0.000 0.204 113 K C 1.868 178.432 176.600 -0.059 0.000 1.049 113 K CA 1.195 57.501 56.287 0.033 0.000 0.945 113 K CB 0.008 32.528 32.500 0.034 0.000 0.724 113 K HN 0.032 nan 8.250 nan 0.000 0.440 114 E N 0.096 120.179 120.200 -0.195 0.000 2.201 114 E HA 0.060 4.410 4.350 0.000 0.000 0.193 114 E C 1.789 178.206 176.600 -0.306 0.000 0.957 114 E CA 0.865 57.080 56.400 -0.307 0.000 0.858 114 E CB 0.157 29.521 29.700 -0.559 0.000 0.816 114 E HN 0.291 nan 8.360 nan 0.000 0.475 115 M N 0.273 119.666 119.600 -0.346 0.000 2.502 115 M HA 0.102 4.582 4.480 0.000 0.000 0.243 115 M C -0.093 176.146 176.300 -0.101 0.000 1.130 115 M CA 0.269 55.433 55.300 -0.227 0.000 1.055 115 M CB 0.050 32.488 32.600 -0.269 0.000 1.457 115 M HN -0.140 nan 8.290 nan 0.000 0.488 116 K N 1.253 121.626 120.400 -0.044 0.000 3.071 116 K HA -0.155 4.165 4.320 0.000 0.000 0.265 116 K C -0.680 175.981 176.600 0.102 0.000 1.060 116 K CA 0.203 56.519 56.287 0.048 0.000 0.767 116 K CB -2.327 30.190 32.500 0.029 0.000 1.241 116 K HN 0.395 nan 8.250 nan 0.000 0.486 117 L N -0.100 121.181 121.223 0.097 0.000 2.464 117 L HA 0.050 4.390 4.340 0.000 0.000 0.264 117 L C 1.963 179.063 176.870 0.385 0.000 1.199 117 L CA -0.145 54.786 54.840 0.152 0.000 0.818 117 L CB 0.288 42.309 42.059 -0.064 0.000 1.102 117 L HN 0.230 nan 8.230 nan 0.000 0.473 118 H N 1.057 120.305 119.070 0.297 0.000 2.451 118 H HA 0.231 4.787 4.556 0.000 0.000 0.294 118 H C 0.293 175.874 175.328 0.421 0.000 1.028 118 H CA 0.592 56.818 56.048 0.296 0.000 1.349 118 H CB 0.505 30.380 29.762 0.188 0.000 1.444 118 H HN 0.499 nan 8.280 nan 0.000 0.538 119 R N -0.039 120.645 120.500 0.306 0.000 2.629 119 R HA 0.444 4.784 4.340 0.000 0.000 0.266 119 R C -1.975 174.492 176.300 0.280 0.000 1.051 119 R CA -0.624 55.625 56.100 0.248 0.000 0.895 119 R CB 1.285 31.678 30.300 0.155 0.000 1.246 119 R HN 0.183 nan 8.270 nan 0.000 0.459 120 I N 5.213 125.937 120.570 0.256 0.000 2.533 120 I HA 0.443 4.613 4.170 0.000 0.000 0.290 120 I C -0.537 175.646 176.117 0.110 0.000 1.056 120 I CA -1.051 60.347 61.300 0.163 0.000 1.057 120 I CB 2.036 40.103 38.000 0.111 0.000 1.240 120 I HN 0.572 nan 8.210 nan 0.000 0.423 121 I N 3.360 123.907 120.570 -0.039 0.000 2.957 121 I HA 1.046 5.216 4.170 0.000 0.000 0.310 121 I C -0.628 175.327 176.117 -0.271 0.000 1.063 121 I CA -0.463 60.709 61.300 -0.214 0.000 1.033 121 I CB 2.195 39.899 38.000 -0.494 0.000 1.230 121 I HN 0.575 nan 8.210 nan 0.000 0.447 122 A N 1.558 124.195 122.820 -0.307 0.000 2.594 122 A HA 0.897 5.217 4.320 0.000 0.000 0.295 122 A C -0.639 176.822 177.584 -0.206 0.000 1.071 122 A CA -0.041 51.845 52.037 -0.252 0.000 0.685 122 A CB 1.309 20.211 19.000 -0.164 0.000 1.285 122 A HN 1.164 nan 8.150 nan 0.000 0.405 123 T N -1.947 112.535 114.554 -0.120 0.000 2.906 123 T HA 0.814 5.164 4.350 0.000 0.000 0.295 123 T C -0.215 174.534 174.700 0.081 0.000 1.075 123 T CA -0.160 61.972 62.100 0.054 0.000 1.005 123 T CB 0.769 69.709 68.868 0.119 0.000 1.136 123 T HN 2.465 nan 8.240 nan 0.000 0.498 124 C N 0.577 119.977 119.300 0.167 0.000 3.306 124 C HA 0.756 5.216 4.460 0.000 0.000 0.335 124 C C -1.202 173.801 174.990 0.021 0.000 1.382 124 C CA -1.032 58.033 59.018 0.079 0.000 1.254 124 C CB 0.562 28.334 27.740 0.055 0.000 1.555 124 C HN 0.969 nan 8.230 nan 0.000 0.463 125 Q N 1.571 121.275 119.800 -0.160 0.000 2.352 125 Q HA 0.347 4.687 4.340 0.000 0.000 0.260 125 Q C -1.795 173.978 176.000 -0.379 0.000 0.976 125 Q CA -1.363 54.263 55.803 -0.295 0.000 0.881 125 Q CB 0.946 29.380 28.738 -0.507 0.000 1.235 125 Q HN 0.569 nan 8.270 nan 0.000 0.419 126 P HA -0.149 nan 4.420 nan 0.000 0.219 126 P C -0.023 177.173 177.300 -0.173 0.000 1.146 126 P CA 1.044 63.722 63.100 -0.703 0.000 0.808 126 P CB 0.432 31.557 31.700 -0.959 0.000 0.779 127 E N -1.314 118.756 120.200 -0.218 0.000 2.347 127 E HA -0.082 4.268 4.350 0.000 0.000 0.196 127 E C 0.869 177.383 176.600 -0.142 0.000 1.008 127 E CA 0.466 56.795 56.400 -0.117 0.000 0.852 127 E CB -0.872 28.772 29.700 -0.094 0.000 0.783 127 E HN 0.103 nan 8.360 nan 0.000 0.505 128 N N 0.660 119.162 118.700 -0.330 0.000 3.188 128 N HA 0.033 4.773 4.740 0.000 0.000 0.279 128 N C -0.037 175.335 175.510 -0.230 0.000 1.213 128 N CA 0.138 52.948 53.050 -0.400 0.000 1.138 128 N CB 0.053 38.074 38.487 -0.777 0.000 1.417 128 N HN -0.068 nan 8.380 nan 0.000 0.526 129 T N 0.745 115.148 114.554 -0.252 0.000 2.684 129 T HA -0.086 4.264 4.350 0.000 0.000 0.267 129 T C -0.955 173.336 174.700 -0.681 0.000 1.036 129 T CA 1.175 62.928 62.100 -0.579 0.000 1.148 129 T CB -0.754 67.916 68.868 -0.329 0.000 0.863 129 T HN 0.443 nan 8.240 nan 0.000 0.436 130 P HA 0.010 nan 4.420 nan 0.000 0.220 130 P C 1.760 178.833 177.300 -0.378 0.000 1.148 130 P CA 0.891 63.746 63.100 -0.409 0.000 0.803 130 P CB -0.148 31.321 31.700 -0.385 0.000 0.782 131 S N -0.400 115.156 115.700 -0.241 0.000 2.355 131 S HA -0.169 4.302 4.470 0.000 0.000 0.222 131 S C 2.020 176.613 174.600 -0.010 0.000 1.031 131 S CA 1.246 59.459 58.200 0.021 0.000 0.993 131 S CB -1.034 62.252 63.200 0.144 0.000 0.859 131 S HN 0.233 nan 8.310 nan 0.000 0.453 132 Y N 0.752 120.997 120.300 -0.090 0.000 2.439 132 Y HA 0.308 4.858 4.550 0.000 0.000 0.292 132 Y C 2.076 177.810 175.900 -0.276 0.000 1.130 132 Y CA 0.492 58.452 58.100 -0.233 0.000 1.254 132 Y CB -0.511 37.898 38.460 -0.085 0.000 1.000 132 Y HN 0.037 nan 8.280 nan 0.000 0.554 133 R N 0.920 121.149 120.500 -0.450 0.000 2.092 133 R HA -0.069 4.271 4.340 0.000 0.000 0.231 133 R C 2.285 178.400 176.300 -0.308 0.000 1.119 133 R CA 1.302 57.204 56.100 -0.330 0.000 0.970 133 R CB -0.970 29.101 30.300 -0.383 0.000 0.864 133 R HN 0.439 nan 8.270 nan 0.000 0.440 134 V N 1.580 121.252 119.914 -0.403 0.000 2.287 134 V HA -0.289 3.832 4.120 0.000 0.000 0.248 134 V C 2.482 178.343 176.094 -0.390 0.000 1.053 134 V CA 1.861 63.840 62.300 -0.536 0.000 1.027 134 V CB -0.467 30.754 31.823 -1.004 0.000 0.646 134 V HN 0.259 nan 8.190 nan 0.000 0.447 135 M N -0.581 118.863 119.600 -0.260 0.000 2.080 135 M HA -0.237 4.243 4.480 0.000 0.000 0.260 135 M C 2.212 178.422 176.300 -0.150 0.000 1.068 135 M CA 2.046 57.236 55.300 -0.184 0.000 1.109 135 M CB -0.581 31.706 32.600 -0.521 0.000 1.342 135 M HN 0.379 nan 8.290 nan 0.000 0.405 136 E N 0.354 120.460 120.200 -0.156 0.000 2.047 136 E HA -0.175 4.175 4.350 0.000 0.000 0.191 136 E C 1.988 178.560 176.600 -0.047 0.000 0.987 136 E CA 1.125 57.513 56.400 -0.020 0.000 0.799 136 E CB -0.088 29.627 29.700 0.024 0.000 0.752 136 E HN 0.470 nan 8.360 nan 0.000 0.449 137 K N 0.835 121.168 120.400 -0.111 0.000 2.152 137 K HA -0.127 4.193 4.320 0.000 0.000 0.206 137 K C 2.173 178.715 176.600 -0.097 0.000 1.048 137 K CA 1.329 57.545 56.287 -0.119 0.000 0.933 137 K CB -0.246 32.144 32.500 -0.182 0.000 0.721 137 K HN 0.334 nan 8.250 nan 0.000 0.447 138 I N -3.663 116.848 120.570 -0.099 0.000 3.793 138 I HA 0.251 4.421 4.170 0.000 0.000 0.315 138 I C 0.758 176.880 176.117 0.009 0.000 1.275 138 I CA 0.494 61.760 61.300 -0.056 0.000 1.214 138 I CB 0.248 38.204 38.000 -0.074 0.000 1.018 138 I HN 0.221 nan 8.210 nan 0.000 0.439 139 G N 1.484 110.296 108.800 0.019 0.000 2.163 139 G HA2 -0.191 3.769 3.960 0.000 0.000 0.213 139 G HA3 -0.191 3.769 3.960 0.000 0.000 0.213 139 G C 0.080 175.034 174.900 0.090 0.000 0.991 139 G CA -0.107 45.020 45.100 0.045 0.000 0.653 139 G HN 0.361 nan 8.290 nan 0.000 0.518 140 M N 0.353 120.030 119.600 0.128 0.000 2.241 140 M HA 0.495 4.975 4.480 0.000 0.000 0.335 140 M C 0.850 177.318 176.300 0.280 0.000 1.122 140 M CA 0.146 55.575 55.300 0.215 0.000 1.164 140 M CB 0.736 33.492 32.600 0.260 0.000 1.459 140 M HN 0.116 nan 8.290 nan 0.000 0.461 141 R N 0.892 121.524 120.500 0.220 0.000 2.460 141 R HA 0.392 4.732 4.340 0.000 0.000 0.303 141 R C -0.412 175.793 176.300 -0.157 0.000 0.968 141 R CA -0.827 55.318 56.100 0.076 0.000 0.889 141 R CB 1.581 31.894 30.300 0.022 0.000 1.123 141 R HN 0.566 nan 8.270 nan 0.000 0.455 142 R N 2.459 122.627 120.500 -0.554 0.000 2.343 142 R HA -0.030 4.310 4.340 0.000 0.000 0.326 142 R C 0.000 176.038 176.300 -0.437 0.000 1.055 142 R CA 0.455 55.935 56.100 -1.033 0.000 0.961 142 R CB 0.485 30.089 30.300 -1.159 0.000 0.978 142 R HN 0.726 nan 8.270 nan 0.000 0.443 143 E N 2.337 122.379 120.200 -0.262 0.000 2.389 143 E HA 0.139 4.489 4.350 0.000 0.000 0.199 143 E C 0.331 176.827 176.600 -0.174 0.000 0.978 143 E CA 0.156 56.487 56.400 -0.115 0.000 0.912 143 E CB 1.085 30.809 29.700 0.040 0.000 0.907 143 E HN 0.778 nan 8.360 nan 0.000 0.494 144 G N 0.290 108.951 108.800 -0.231 0.000 2.696 144 G HA2 0.361 4.321 3.960 0.000 0.000 0.295 144 G HA3 0.361 4.321 3.960 0.000 0.000 0.295 144 G C -2.191 172.498 174.900 -0.353 0.000 1.398 144 G CA -0.438 44.394 45.100 -0.447 0.000 0.920 144 G HN -0.005 nan 8.290 nan 0.000 0.492 145 Y N 1.678 121.629 120.300 -0.582 0.000 2.344 145 Y HA 0.645 5.195 4.550 0.000 0.000 0.328 145 Y C -1.883 173.851 175.900 -0.276 0.000 1.067 145 Y CA -2.747 55.214 58.100 -0.233 0.000 1.247 145 Y CB 0.636 39.093 38.460 -0.006 0.000 1.113 145 Y HN 0.331 nan 8.280 nan 0.000 0.465 146 F N 4.861 124.990 119.950 0.297 0.000 2.415 146 F HA 0.499 5.026 4.527 -0.000 0.000 0.348 146 F C 0.347 176.179 175.800 0.054 0.000 1.119 146 F CA -0.894 57.169 58.000 0.105 0.000 1.069 146 F CB 1.262 40.352 39.000 0.149 0.000 1.124 146 F HN 0.182 nan 8.300 nan 0.000 0.472 147 K N 3.799 124.261 120.400 0.103 0.000 2.227 147 K HA 0.234 4.554 4.320 0.000 0.000 0.280 147 K C 0.056 176.708 176.600 0.086 0.000 1.041 147 K CA -0.678 55.620 56.287 0.019 0.000 0.905 147 K CB 0.839 33.275 32.500 -0.107 0.000 1.068 147 K HN 0.551 nan 8.250 nan 0.000 0.470 148 K N 0.572 121.070 120.400 0.164 0.000 3.148 148 K HA -0.212 4.108 4.320 0.000 0.000 0.267 148 K C 0.716 177.414 176.600 0.163 0.000 0.996 148 K CA 0.716 57.125 56.287 0.202 0.000 0.737 148 K CB -2.147 30.380 32.500 0.046 0.000 1.308 148 K HN 0.916 nan 8.250 nan 0.000 0.470 149 C N -2.240 117.231 119.300 0.285 0.000 2.865 149 C HA 0.370 4.830 4.460 0.000 0.000 0.280 149 C C 1.048 176.301 174.990 0.439 0.000 1.255 149 C CA -0.651 58.509 59.018 0.236 0.000 1.705 149 C CB 0.003 27.844 27.740 0.168 0.000 2.080 149 C HN 0.394 nan 8.230 nan 0.000 0.591 150 I N 3.391 124.273 120.570 0.519 0.000 2.339 150 I HA 0.376 4.546 4.170 0.000 0.000 0.290 150 I C -2.445 173.789 176.117 0.195 0.000 0.994 150 I CA -1.905 59.617 61.300 0.369 0.000 1.191 150 I CB 1.972 40.167 38.000 0.325 0.000 1.343 150 I HN -0.015 nan 8.210 nan 0.000 0.458 151 P HA 0.191 nan 4.420 nan 0.000 0.293 151 P C -1.218 175.822 177.300 -0.433 0.000 1.313 151 P CA -0.084 62.615 63.100 -0.668 0.000 0.787 151 P CB 0.550 31.794 31.700 -0.760 0.000 0.910 152 H N 3.007 121.670 119.070 -0.678 0.000 2.887 152 H HA 0.524 5.080 4.556 0.000 0.000 0.300 152 H C 0.867 175.868 175.328 -0.546 0.000 1.038 152 H CA 0.536 56.159 56.048 -0.708 0.000 1.352 152 H CB 0.277 29.213 29.762 -1.377 0.000 1.473 152 H HN 0.757 nan 8.280 nan 0.000 0.503 153 G N 4.304 112.691 108.800 -0.688 0.000 2.583 153 G HA2 -0.390 3.570 3.960 0.000 0.000 0.292 153 G HA3 -0.390 3.570 3.960 0.000 0.000 0.292 153 G C 0.275 174.912 174.900 -0.438 0.000 1.203 153 G CA 0.349 45.141 45.100 -0.515 0.000 0.987 153 G HN 0.643 nan 8.290 nan 0.000 0.554 154 N N 2.582 121.068 118.700 -0.357 0.000 2.451 154 N HA 0.283 5.023 4.740 0.000 0.000 0.264 154 N C -0.150 175.163 175.510 -0.329 0.000 1.167 154 N CA 0.354 53.207 53.050 -0.329 0.000 0.898 154 N CB 0.603 38.981 38.487 -0.182 0.000 1.176 154 N HN 0.501 nan 8.380 nan 0.000 0.507 155 E N -0.574 119.380 120.200 -0.411 0.000 2.263 155 E HA 0.332 4.682 4.350 0.000 0.000 0.264 155 E C -0.696 175.644 176.600 -0.433 0.000 0.923 155 E CA -0.509 55.740 56.400 -0.252 0.000 0.802 155 E CB 1.598 31.286 29.700 -0.021 0.000 1.228 155 E HN 0.094 nan 8.360 nan 0.000 0.417 156 W N 1.247 122.590 121.300 0.071 0.000 2.361 156 W HA 0.309 4.969 4.660 0.001 0.000 0.314 156 W C -0.474 176.235 176.519 0.317 0.000 1.041 156 W CA -0.665 56.749 57.345 0.116 0.000 1.241 156 W CB 0.835 30.358 29.460 0.106 0.000 1.279 156 W HN 0.301 nan 8.180 nan 0.000 0.436 157 W N 2.668 124.162 121.300 0.324 0.000 2.436 157 W HA 0.290 4.950 4.660 -0.000 0.000 0.347 157 W C 0.272 176.933 176.519 0.236 0.000 1.136 157 W CA -1.121 56.361 57.345 0.229 0.000 1.286 157 W CB 0.653 30.210 29.460 0.162 0.000 1.253 157 W HN 0.182 nan 8.180 nan 0.000 0.617 158 D N 0.621 121.257 120.400 0.392 0.000 2.354 158 D HA 0.233 4.874 4.640 0.000 0.000 0.247 158 D C -0.661 175.809 176.300 0.283 0.000 1.138 158 D CA -0.089 54.093 54.000 0.304 0.000 0.958 158 D CB 1.027 41.981 40.800 0.256 0.000 1.144 158 D HN 0.298 nan 8.370 nan 0.000 0.458 159 E N 0.078 120.479 120.200 0.335 0.000 2.290 159 E HA 0.205 4.555 4.350 0.000 0.000 0.274 159 E C -1.298 175.506 176.600 0.340 0.000 0.889 159 E CA -0.670 55.925 56.400 0.326 0.000 0.760 159 E CB 0.915 30.906 29.700 0.485 0.000 1.206 159 E HN 0.183 nan 8.360 nan 0.000 0.419 160 Y N 2.012 122.422 120.300 0.183 0.000 2.299 160 Y HA 0.285 4.835 4.550 -0.000 0.000 0.326 160 Y C -0.629 175.424 175.900 0.255 0.000 1.164 160 Y CA -0.563 57.597 58.100 0.100 0.000 1.234 160 Y CB 0.796 39.289 38.460 0.055 0.000 1.219 160 Y HN 0.445 nan 8.280 nan 0.000 0.497 161 Y N 3.271 123.672 120.300 0.169 0.000 2.331 161 Y HA 0.476 5.026 4.550 0.000 0.000 0.334 161 Y C -1.653 174.252 175.900 0.008 0.000 0.960 161 Y CA -0.996 57.211 58.100 0.179 0.000 1.130 161 Y CB 0.637 39.217 38.460 0.201 0.000 1.164 161 Y HN 0.552 nan 8.280 nan 0.000 0.458 162 Y N 3.483 123.792 120.300 0.016 0.000 2.487 162 Y HA 0.831 5.382 4.550 0.000 0.000 0.337 162 Y C -0.205 175.697 175.900 0.004 0.000 1.076 162 Y CA -0.643 57.481 58.100 0.041 0.000 1.115 162 Y CB 2.192 40.671 38.460 0.032 0.000 1.235 162 Y HN 0.669 nan 8.280 nan 0.000 0.468 163 A N 2.639 125.597 122.820 0.231 0.000 2.572 163 A HA 0.803 5.123 4.320 0.000 0.000 0.295 163 A C -1.970 175.727 177.584 0.188 0.000 1.072 163 A CA -0.660 51.493 52.037 0.195 0.000 0.691 163 A CB 1.568 20.716 19.000 0.247 0.000 1.291 163 A HN 0.742 nan 8.150 nan 0.000 0.404 164 I N 1.104 121.795 120.570 0.202 0.000 2.686 164 I HA 0.603 4.773 4.170 0.000 0.000 0.295 164 I C -1.611 174.628 176.117 0.204 0.000 1.114 164 I CA -0.999 60.419 61.300 0.195 0.000 1.038 164 I CB 1.636 39.784 38.000 0.247 0.000 1.238 164 I HN 0.677 nan 8.210 nan 0.000 0.420 165 L N 5.798 127.025 121.223 0.006 0.000 2.352 165 L HA 0.401 4.741 4.340 0.000 0.000 0.269 165 L C 1.337 177.873 176.870 -0.556 0.000 1.034 165 L CA -0.424 54.310 54.840 -0.177 0.000 0.806 165 L CB 1.753 43.716 42.059 -0.161 0.000 1.244 165 L HN 0.687 nan 8.230 nan 0.000 0.447 166 E N 0.179 119.988 120.200 -0.651 0.000 2.171 166 E HA -0.279 4.071 4.350 0.000 0.000 0.197 166 E C 0.958 177.251 176.600 -0.511 0.000 0.997 166 E CA 1.764 57.659 56.400 -0.842 0.000 0.810 166 E CB -0.097 29.473 29.700 -0.216 0.000 0.738 166 E HN 0.689 nan 8.360 nan 0.000 0.467 167 E N 0.924 120.953 120.200 -0.286 0.000 2.274 167 E HA -0.032 4.318 4.350 0.000 0.000 0.194 167 E C 0.446 176.945 176.600 -0.168 0.000 0.996 167 E CA 0.415 56.715 56.400 -0.167 0.000 0.840 167 E CB 0.140 29.791 29.700 -0.082 0.000 0.772 167 E HN 0.429 nan 8.360 nan 0.000 0.491 168 E N 0.000 120.070 120.200 -0.217 0.000 2.725 168 E HA 0.000 4.350 4.350 0.000 0.000 0.291 168 E CA 0.000 56.315 56.400 -0.141 0.000 0.976 168 E CB 0.000 29.641 29.700 -0.098 0.000 0.812 168 E HN 0.000 nan 8.360 nan 0.000 0.440