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 3ero_1_A DATA FIRST_RESID 7 DATA SEQUENCE LHKEPATLIK AIDGDTVKLM YKGQPMTFRL LLVDTPEXXX XXXFNEKYGP DATA SEQUENCE EASAFTKKMV ENAKKEEVEF DKGQRTDKYG RGLAYIYADG KMVNEALVRQ DATA SEQUENCE GLAKVAYVYK GNNTHEQLLR KAEAQAKKEK LNIWS 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 7 L HA 0.000 nan 4.340 nan 0.000 0.249 7 L C 0.000 176.673 176.870 -0.328 0.000 1.165 7 L CA 0.000 54.745 54.840 -0.158 0.000 0.813 7 L CB 0.000 42.069 42.059 0.016 0.000 0.961 8 H N -0.087 119.047 119.070 0.107 0.000 2.771 8 H HA 0.417 5.264 4.556 0.485 0.000 0.361 8 H C -1.156 174.211 175.328 0.066 0.000 1.108 8 H CA -0.825 55.268 56.048 0.074 0.000 1.201 8 H CB 2.391 32.208 29.762 0.092 0.000 1.681 8 H HN 0.286 nan 8.280 nan 0.000 0.534 9 K N 2.428 122.893 120.400 0.109 0.000 2.249 9 K HA 0.263 4.870 4.320 0.477 0.000 0.280 9 K C -0.402 176.248 176.600 0.084 0.000 1.033 9 K CA -0.292 56.009 56.287 0.022 0.000 0.946 9 K CB 1.100 33.512 32.500 -0.148 0.000 1.005 9 K HN 0.560 nan 8.250 nan 0.000 0.469 10 E N 2.600 122.855 120.200 0.093 0.000 2.312 10 E HA 0.311 4.947 4.350 0.477 0.000 0.267 10 E C -2.563 174.113 176.600 0.126 0.000 0.894 10 E CA -2.441 54.054 56.400 0.157 0.000 0.773 10 E CB 1.875 31.770 29.700 0.324 0.000 1.241 10 E HN 0.307 nan 8.360 nan 0.000 0.432 11 P HA 0.226 nan 4.420 nan 0.000 0.272 11 P C -1.322 176.070 177.300 0.155 0.000 1.223 11 P CA -0.104 63.056 63.100 0.100 0.000 0.784 11 P CB 0.835 32.577 31.700 0.070 0.000 0.923 12 A N 0.989 123.863 122.820 0.089 0.000 2.586 12 A HA 0.769 5.375 4.320 0.477 0.000 0.290 12 A C -0.995 176.618 177.584 0.049 0.000 1.086 12 A CA -0.450 51.647 52.037 0.100 0.000 0.665 12 A CB 1.075 20.100 19.000 0.042 0.000 1.279 12 A HN 0.565 nan 8.150 nan 0.000 0.423 13 T N -0.964 113.625 114.554 0.057 0.000 2.876 13 T HA 0.581 5.217 4.350 0.477 0.000 0.289 13 T C -0.501 174.223 174.700 0.039 0.000 1.014 13 T CA -0.603 61.519 62.100 0.037 0.000 0.986 13 T CB 1.171 70.062 68.868 0.037 0.000 1.021 13 T HN 1.475 nan 8.240 nan 0.000 0.458 14 L N 3.178 124.414 121.223 0.022 0.000 2.499 14 L HA 0.345 4.971 4.340 0.477 0.000 0.273 14 L C 0.576 177.468 176.870 0.036 0.000 1.195 14 L CA 0.064 54.919 54.840 0.024 0.000 0.882 14 L CB -0.390 41.675 42.059 0.010 0.000 1.133 14 L HN 0.863 nan 8.230 nan 0.000 0.483 15 I N 2.802 123.401 120.570 0.048 0.000 2.685 15 I HA 0.156 4.612 4.170 0.477 0.000 0.251 15 I C 0.517 176.653 176.117 0.031 0.000 1.102 15 I CA 0.188 61.514 61.300 0.043 0.000 1.442 15 I CB 0.057 38.091 38.000 0.057 0.000 1.194 15 I HN 0.563 nan 8.210 nan 0.000 0.448 16 K N 0.853 121.274 120.400 0.034 0.000 2.570 16 K HA 0.490 5.096 4.320 0.477 0.000 0.256 16 K C -1.382 175.233 176.600 0.025 0.000 0.939 16 K CA -0.577 55.723 56.287 0.022 0.000 0.833 16 K CB 1.866 34.375 32.500 0.015 0.000 1.318 16 K HN 0.049 nan 8.250 nan 0.000 0.433 17 A N 4.446 127.276 122.820 0.016 0.000 2.511 17 A HA 0.247 4.853 4.320 0.477 0.000 0.242 17 A C 0.681 178.273 177.584 0.014 0.000 1.069 17 A CA 0.203 52.252 52.037 0.020 0.000 0.763 17 A CB -0.063 18.947 19.000 0.017 0.000 1.001 17 A HN 0.727 nan 8.150 nan 0.000 0.498 18 I N 0.128 120.712 120.570 0.023 0.000 3.744 18 I HA 0.191 4.647 4.170 0.477 0.000 0.240 18 I C 0.630 176.755 176.117 0.013 0.000 1.096 18 I CA 0.420 61.724 61.300 0.008 0.000 1.558 18 I CB -0.006 38.001 38.000 0.013 0.000 1.531 18 I HN 0.857 nan 8.210 nan 0.000 0.459 19 D N -0.397 120.031 120.400 0.045 0.000 3.076 19 D HA 0.149 5.075 4.640 0.477 0.000 0.301 19 D C 1.017 177.378 176.300 0.101 0.000 1.260 19 D CA 0.151 54.202 54.000 0.086 0.000 1.027 19 D CB 0.258 41.115 40.800 0.095 0.000 1.370 19 D HN 0.064 nan 8.370 nan 0.000 0.602 20 G N -0.664 108.207 108.800 0.119 0.000 2.442 20 G HA2 -0.140 4.106 3.960 0.477 0.000 0.219 20 G HA3 -0.140 4.106 3.960 0.477 0.000 0.219 20 G C 0.629 175.587 174.900 0.098 0.000 1.141 20 G CA 1.641 46.811 45.100 0.116 0.000 0.763 20 G HN 0.702 nan 8.290 nan 0.000 0.554 21 D N -0.970 119.478 120.400 0.080 0.000 2.563 21 D HA 0.142 5.068 4.640 0.477 0.000 0.237 21 D C 0.549 176.885 176.300 0.062 0.000 1.282 21 D CA 0.140 54.181 54.000 0.069 0.000 0.816 21 D CB -0.266 40.574 40.800 0.066 0.000 1.066 21 D HN 0.258 nan 8.370 nan 0.000 0.501 22 T N -2.528 112.063 114.554 0.063 0.000 2.893 22 T HA 0.703 5.339 4.350 0.477 0.000 0.293 22 T C -0.902 173.842 174.700 0.072 0.000 1.027 22 T CA -0.993 61.147 62.100 0.066 0.000 0.988 22 T CB 2.275 71.167 68.868 0.041 0.000 1.043 22 T HN 0.052 nan 8.240 nan 0.000 0.461 23 V N 1.346 121.322 119.914 0.102 0.000 2.891 23 V HA 0.676 5.082 4.120 0.477 0.000 0.304 23 V C -1.347 174.835 176.094 0.148 0.000 1.171 23 V CA -0.957 61.400 62.300 0.095 0.000 0.943 23 V CB 2.313 34.174 31.823 0.064 0.000 1.037 23 V HN 1.123 nan 8.190 nan 0.000 0.427 24 K N 5.537 126.004 120.400 0.112 0.000 2.248 24 K HA 0.729 5.335 4.320 0.477 0.000 0.281 24 K C -1.225 175.467 176.600 0.153 0.000 1.054 24 K CA -0.159 56.212 56.287 0.139 0.000 0.903 24 K CB 0.768 33.318 32.500 0.083 0.000 1.077 24 K HN 0.665 nan 8.250 nan 0.000 0.474 25 L N 3.943 125.316 121.223 0.250 0.000 2.354 25 L HA 0.506 5.132 4.340 0.477 0.000 0.264 25 L C -0.342 176.682 176.870 0.257 0.000 1.008 25 L CA -1.101 53.860 54.840 0.202 0.000 0.819 25 L CB 1.993 44.119 42.059 0.112 0.000 1.339 25 L HN 0.584 nan 8.230 nan 0.000 0.420 26 M N 2.727 122.437 119.600 0.185 0.000 2.120 26 M HA 0.298 5.064 4.480 0.477 0.000 0.354 26 M C -1.748 174.712 176.300 0.267 0.000 1.287 26 M CA -0.270 55.144 55.300 0.191 0.000 1.103 26 M CB 0.543 33.209 32.600 0.109 0.000 1.623 26 M HN 0.519 nan 8.290 nan 0.000 0.471 27 Y N 4.843 125.258 120.300 0.192 0.000 2.391 27 Y HA 0.313 5.152 4.550 0.482 0.000 0.341 27 Y C -0.191 175.810 175.900 0.168 0.000 0.965 27 Y CA -0.905 57.322 58.100 0.212 0.000 1.067 27 Y CB 1.139 39.842 38.460 0.405 0.000 1.199 27 Y HN 0.816 nan 8.280 nan 0.000 0.450 28 K N 4.678 124.728 120.400 -0.583 0.000 3.078 28 K HA -0.246 4.361 4.320 0.477 0.000 0.261 28 K C 0.903 177.411 176.600 -0.154 0.000 0.947 28 K CA 1.129 57.165 56.287 -0.418 0.000 0.702 28 K CB -1.635 30.531 32.500 -0.557 0.000 1.318 28 K HN 1.391 nan 8.250 nan 0.000 0.473 29 G N -0.748 108.017 108.800 -0.059 0.000 2.162 29 G HA2 -0.308 3.938 3.960 0.477 0.000 0.260 29 G HA3 -0.308 3.938 3.960 0.477 0.000 0.260 29 G C -0.228 174.683 174.900 0.019 0.000 0.976 29 G CA 0.532 45.627 45.100 -0.010 0.000 0.655 29 G HN 0.304 nan 8.290 nan 0.000 0.533 30 Q N 0.308 120.135 119.800 0.045 0.000 2.342 30 Q HA 0.495 5.121 4.340 0.477 0.000 0.267 30 Q C -2.580 173.491 176.000 0.118 0.000 1.038 30 Q CA -2.183 53.661 55.803 0.069 0.000 0.832 30 Q CB 2.518 31.295 28.738 0.065 0.000 1.323 30 Q HN 0.290 nan 8.270 nan 0.000 0.448 31 P HA 0.238 nan 4.420 nan 0.000 0.276 31 P C -0.791 176.570 177.300 0.102 0.000 1.235 31 P CA 0.081 63.244 63.100 0.105 0.000 0.772 31 P CB 0.703 32.443 31.700 0.066 0.000 0.871 32 M N 1.291 120.972 119.600 0.136 0.000 2.433 32 M HA 0.270 5.036 4.480 0.477 0.000 0.290 32 M C -0.217 176.100 176.300 0.028 0.000 1.173 32 M CA -0.406 54.908 55.300 0.023 0.000 0.905 32 M CB 2.686 35.226 32.600 -0.099 0.000 1.692 32 M HN 0.079 nan 8.290 nan 0.000 0.462 33 T N 2.377 116.897 114.554 -0.057 0.000 2.780 33 T HA 0.494 5.130 4.350 0.477 0.000 0.294 33 T C -0.927 173.692 174.700 -0.134 0.000 0.949 33 T CA 0.099 62.191 62.100 -0.014 0.000 1.074 33 T CB -0.005 68.854 68.868 -0.014 0.000 0.910 33 T HN 0.226 nan 8.240 nan 0.000 0.501 34 F N 2.539 122.493 119.950 0.007 0.000 2.420 34 F HA 0.568 5.388 4.527 0.488 0.000 0.342 34 F C 0.591 176.380 175.800 -0.019 0.000 1.113 34 F CA -1.069 56.922 58.000 -0.015 0.000 1.059 34 F CB 1.350 40.320 39.000 -0.050 0.000 1.128 34 F HN 0.265 nan 8.300 nan 0.000 0.475 35 R N 3.288 123.858 120.500 0.117 0.000 2.338 35 R HA 0.520 5.146 4.340 0.477 0.000 0.317 35 R C -1.538 174.799 176.300 0.062 0.000 0.968 35 R CA -0.678 55.462 56.100 0.066 0.000 0.849 35 R CB 0.459 30.770 30.300 0.017 0.000 1.128 35 R HN 0.494 nan 8.270 nan 0.000 0.448 36 L N 5.401 126.652 121.223 0.047 0.000 2.513 36 L HA 0.145 4.771 4.340 0.477 0.000 0.272 36 L C 0.163 177.030 176.870 -0.006 0.000 1.187 36 L CA 0.534 55.382 54.840 0.013 0.000 0.895 36 L CB -0.010 42.072 42.059 0.037 0.000 1.147 36 L HN 0.605 nan 8.230 nan 0.000 0.483 37 L N 5.541 126.699 121.223 -0.109 0.000 2.485 37 L HA 0.036 4.662 4.340 0.477 0.000 0.275 37 L C 1.016 177.927 176.870 0.069 0.000 1.207 37 L CA -0.145 54.631 54.840 -0.106 0.000 0.855 37 L CB 0.154 41.912 42.059 -0.501 0.000 1.114 37 L HN 0.601 nan 8.230 nan 0.000 0.485 38 L N 1.275 122.585 121.223 0.145 0.000 4.937 38 L HA -0.193 4.433 4.340 0.477 0.000 0.422 38 L C -0.180 176.790 176.870 0.168 0.000 1.059 38 L CA 0.288 55.238 54.840 0.185 0.000 1.111 38 L CB -2.056 40.150 42.059 0.245 0.000 2.033 38 L HN 0.563 nan 8.230 nan 0.000 0.708 39 V N -4.398 115.617 119.914 0.169 0.000 3.074 39 V HA 0.946 5.352 4.120 0.477 0.000 0.314 39 V C -0.827 175.381 176.094 0.189 0.000 1.117 39 V CA -0.552 61.836 62.300 0.146 0.000 1.014 39 V CB 2.785 34.671 31.823 0.104 0.000 1.057 39 V HN 0.122 nan 8.190 nan 0.000 0.438 40 D N 1.516 122.004 120.400 0.146 0.000 2.575 40 D HA 0.552 5.478 4.640 0.477 0.000 0.250 40 D C -0.145 176.199 176.300 0.072 0.000 1.279 40 D CA 0.121 54.216 54.000 0.159 0.000 0.925 40 D CB 1.889 42.819 40.800 0.216 0.000 1.261 40 D HN 1.127 nan 8.370 nan 0.000 0.567 41 T N 1.397 115.989 114.554 0.064 0.000 2.913 41 T HA 0.657 5.293 4.350 0.477 0.000 0.287 41 T C -2.314 172.407 174.700 0.035 0.000 1.008 41 T CA -1.667 60.452 62.100 0.031 0.000 1.067 41 T CB 1.194 70.090 68.868 0.045 0.000 0.996 41 T HN 0.102 nan 8.240 nan 0.000 0.513 42 P HA 0.187 nan 4.420 nan 0.000 0.269 42 P C 0.336 177.660 177.300 0.039 0.000 1.209 42 P CA -0.294 62.816 63.100 0.018 0.000 0.776 42 P CB 0.426 32.132 31.700 0.010 0.000 0.876 51 N N 1.616 120.363 118.700 0.078 0.000 2.449 51 N HA 0.018 5.044 4.740 0.477 0.000 0.191 51 N C -0.215 175.249 175.510 -0.078 0.000 1.161 51 N CA 0.420 53.466 53.050 -0.007 0.000 0.863 51 N CB -0.002 38.526 38.487 0.068 0.000 0.980 51 N HN 0.531 nan 8.380 nan 0.000 0.458 52 E N 0.232 120.372 120.200 -0.100 0.000 2.264 52 E HA 0.259 4.895 4.350 0.477 0.000 0.260 52 E C -0.910 175.599 176.600 -0.153 0.000 0.961 52 E CA -1.076 55.267 56.400 -0.095 0.000 0.834 52 E CB 1.266 30.940 29.700 -0.045 0.000 1.230 52 E HN -0.115 nan 8.360 nan 0.000 0.412 53 K N 0.786 121.096 120.400 -0.150 0.000 2.484 53 K HA -0.076 4.530 4.320 0.477 0.000 0.280 53 K C -0.918 175.571 176.600 -0.186 0.000 1.013 53 K CA 0.781 56.911 56.287 -0.261 0.000 1.029 53 K CB -0.245 32.109 32.500 -0.243 0.000 0.902 53 K HN 0.590 nan 8.250 nan 0.000 0.481 54 Y N 0.351 120.565 120.300 -0.143 0.000 4.916 54 Y HA -0.301 4.536 4.550 0.478 0.000 0.247 54 Y C 1.446 177.267 175.900 -0.131 0.000 0.962 54 Y CA 1.296 59.313 58.100 -0.137 0.000 1.933 54 Y CB -1.996 36.374 38.460 -0.150 0.000 1.451 54 Y HN 0.796 nan 8.280 nan 0.000 0.539 55 G N -0.025 108.727 108.800 -0.079 0.000 2.453 55 G HA2 -0.177 4.069 3.960 0.477 0.000 0.215 55 G HA3 -0.177 4.069 3.960 0.477 0.000 0.215 55 G C -0.478 174.354 174.900 -0.114 0.000 1.201 55 G CA 1.586 46.633 45.100 -0.090 0.000 0.784 55 G HN 0.396 nan 8.290 nan 0.000 0.545 56 P HA -0.040 nan 4.420 nan 0.000 0.215 56 P C 1.454 178.768 177.300 0.023 0.000 1.153 56 P CA 1.382 64.327 63.100 -0.259 0.000 0.853 56 P CB 0.042 31.486 31.700 -0.426 0.000 0.788 57 E N -0.422 119.786 120.200 0.013 0.000 2.072 57 E HA -0.103 4.533 4.350 0.477 0.000 0.191 57 E C 2.150 178.833 176.600 0.139 0.000 0.985 57 E CA 1.398 57.856 56.400 0.096 0.000 0.801 57 E CB -1.164 28.612 29.700 0.126 0.000 0.750 57 E HN 0.123 nan 8.360 nan 0.000 0.452 58 A N 0.435 123.319 122.820 0.107 0.000 1.877 58 A HA -0.220 4.386 4.320 0.477 0.000 0.216 58 A C 2.354 180.049 177.584 0.185 0.000 1.186 58 A CA 1.922 54.026 52.037 0.113 0.000 0.620 58 A CB -0.783 18.253 19.000 0.061 0.000 0.822 58 A HN 0.204 nan 8.150 nan 0.000 0.443 59 S N -0.211 115.601 115.700 0.186 0.000 2.359 59 S HA -0.111 4.645 4.470 0.477 0.000 0.224 59 S C 2.313 177.021 174.600 0.180 0.000 1.035 59 S CA 1.374 59.695 58.200 0.202 0.000 1.018 59 S CB -0.518 62.860 63.200 0.298 0.000 0.876 59 S HN 0.820 nan 8.310 nan 0.000 0.448 60 A N 0.661 123.594 122.820 0.187 0.000 1.902 60 A HA -0.067 4.539 4.320 0.477 0.000 0.217 60 A C 1.907 179.578 177.584 0.145 0.000 1.181 60 A CA 1.407 53.534 52.037 0.149 0.000 0.623 60 A CB -0.847 18.239 19.000 0.142 0.000 0.818 60 A HN 0.504 nan 8.150 nan 0.000 0.443 61 F N 1.248 121.225 119.950 0.046 0.000 2.075 61 F HA -0.172 4.635 4.527 0.466 0.000 0.297 61 F C 2.560 178.375 175.800 0.025 0.000 1.113 61 F CA 2.409 60.428 58.000 0.032 0.000 1.218 61 F CB -0.600 38.417 39.000 0.028 0.000 0.984 61 F HN 0.210 nan 8.300 nan 0.000 0.472 62 T N 0.670 115.375 114.554 0.252 0.000 2.720 62 T HA -0.261 4.375 4.350 0.477 0.000 0.268 62 T C 2.019 176.720 174.700 0.002 0.000 1.037 62 T CA 1.766 63.936 62.100 0.117 0.000 1.144 62 T CB -0.378 68.582 68.868 0.153 0.000 0.864 62 T HN 0.255 nan 8.240 nan 0.000 0.444 63 K N 1.144 121.559 120.400 0.024 0.000 2.026 63 K HA -0.153 4.454 4.320 0.477 0.000 0.208 63 K C 2.408 178.983 176.600 -0.042 0.000 1.048 63 K CA 1.537 57.825 56.287 0.003 0.000 0.929 63 K CB -0.155 32.361 32.500 0.027 0.000 0.713 63 K HN 0.209 nan 8.250 nan 0.000 0.439 64 K N 0.497 120.851 120.400 -0.076 0.000 2.057 64 K HA -0.162 4.444 4.320 0.477 0.000 0.207 64 K C 2.266 178.773 176.600 -0.156 0.000 1.049 64 K CA 1.598 57.817 56.287 -0.113 0.000 0.931 64 K CB -0.108 32.309 32.500 -0.140 0.000 0.714 64 K HN 0.189 nan 8.250 nan 0.000 0.440 65 M N 0.701 120.157 119.600 -0.240 0.000 2.117 65 M HA -0.155 4.611 4.480 0.477 0.000 0.262 65 M C 1.965 178.194 176.300 -0.119 0.000 1.065 65 M CA 1.774 56.932 55.300 -0.235 0.000 1.114 65 M CB 0.107 32.511 32.600 -0.328 0.000 1.361 65 M HN 0.177 nan 8.290 nan 0.000 0.408 66 V N -3.038 116.826 119.914 -0.083 0.000 2.649 66 V HA -0.076 4.330 4.120 0.477 0.000 0.248 66 V C 1.640 177.712 176.094 -0.036 0.000 1.054 66 V CA 1.515 63.787 62.300 -0.047 0.000 1.073 66 V CB -1.056 30.750 31.823 -0.030 0.000 0.699 66 V HN 0.468 nan 8.190 nan 0.000 0.463 67 E N 1.246 121.423 120.200 -0.037 0.000 2.106 67 E HA -0.161 4.475 4.350 0.477 0.000 0.192 67 E C 1.921 178.503 176.600 -0.029 0.000 0.984 67 E CA 1.531 57.915 56.400 -0.027 0.000 0.806 67 E CB -0.168 29.519 29.700 -0.023 0.000 0.750 67 E HN 0.613 nan 8.360 nan 0.000 0.458 68 N N 0.462 119.136 118.700 -0.043 0.000 2.457 68 N HA 0.002 5.028 4.740 0.477 0.000 0.180 68 N C -0.013 175.478 175.510 -0.031 0.000 1.050 68 N CA 0.462 53.489 53.050 -0.039 0.000 0.906 68 N CB -0.046 38.409 38.487 -0.053 0.000 0.968 68 N HN 0.049 nan 8.380 nan 0.000 0.445 69 A N 0.773 123.574 122.820 -0.031 0.000 2.445 69 A HA 0.119 4.725 4.320 0.477 0.000 0.242 69 A C 1.209 178.786 177.584 -0.012 0.000 1.075 69 A CA -0.013 52.011 52.037 -0.020 0.000 0.777 69 A CB 0.546 19.536 19.000 -0.017 0.000 1.013 69 A HN -0.054 nan 8.150 nan 0.000 0.493 70 K N 0.384 120.779 120.400 -0.007 0.000 2.262 70 K HA 0.079 4.685 4.320 0.477 0.000 0.200 70 K C 0.410 177.010 176.600 -0.000 0.000 1.049 70 K CA 1.035 57.320 56.287 -0.004 0.000 0.979 70 K CB 0.140 32.638 32.500 -0.003 0.000 0.773 70 K HN 0.678 nan 8.250 nan 0.000 0.474 71 K N 1.697 122.098 120.400 0.002 0.000 2.541 71 K HA 0.136 4.742 4.320 0.477 0.000 0.250 71 K C -1.091 175.514 176.600 0.010 0.000 0.950 71 K CA -0.179 56.112 56.287 0.006 0.000 0.805 71 K CB 1.435 33.938 32.500 0.005 0.000 1.166 71 K HN -0.170 nan 8.250 nan 0.000 0.430 72 E N 3.179 123.383 120.200 0.007 0.000 2.204 72 E HA 0.293 4.929 4.350 0.477 0.000 0.276 72 E C -0.831 175.771 176.600 0.004 0.000 0.974 72 E CA -0.539 55.863 56.400 0.002 0.000 0.815 72 E CB 2.227 31.916 29.700 -0.018 0.000 1.119 72 E HN 0.563 nan 8.360 nan 0.000 0.393 73 E N 0.503 120.713 120.200 0.017 0.000 2.367 73 E HA 0.440 5.076 4.350 0.477 0.000 0.273 73 E C -0.946 175.634 176.600 -0.034 0.000 0.903 73 E CA -0.969 55.437 56.400 0.010 0.000 0.764 73 E CB 2.573 32.283 29.700 0.016 0.000 1.252 73 E HN 0.314 nan 8.360 nan 0.000 0.446 74 V N -1.198 118.637 119.914 -0.131 0.000 2.628 74 V HA 0.643 5.049 4.120 0.477 0.000 0.306 74 V C -0.593 175.381 176.094 -0.201 0.000 1.045 74 V CA -0.656 61.447 62.300 -0.328 0.000 0.905 74 V CB 1.762 33.089 31.823 -0.827 0.000 0.997 74 V HN 0.791 nan 8.190 nan 0.000 0.436 75 E N 3.114 123.239 120.200 -0.125 0.000 2.255 75 E HA 0.506 5.142 4.350 0.477 0.000 0.256 75 E C -1.599 175.008 176.600 0.012 0.000 0.887 75 E CA -0.647 55.801 56.400 0.080 0.000 0.782 75 E CB 1.390 31.347 29.700 0.428 0.000 1.214 75 E HN 0.684 nan 8.360 nan 0.000 0.417 76 F N 2.131 122.181 119.950 0.167 0.000 2.382 76 F HA 0.208 5.030 4.527 0.491 0.000 0.331 76 F C 1.312 177.212 175.800 0.167 0.000 1.121 76 F CA -0.182 57.889 58.000 0.118 0.000 1.183 76 F CB 0.700 39.748 39.000 0.079 0.000 1.207 76 F HN 0.469 nan 8.300 nan 0.000 0.555 77 D N 0.464 121.059 120.400 0.325 0.000 2.507 77 D HA 0.158 5.084 4.640 0.477 0.000 0.280 77 D C 0.896 177.306 176.300 0.183 0.000 1.219 77 D CA -0.190 53.962 54.000 0.253 0.000 1.085 77 D CB 0.895 41.822 40.800 0.212 0.000 1.134 77 D HN 0.276 nan 8.370 nan 0.000 0.583 78 K N -0.495 119.978 120.400 0.122 0.000 2.365 78 K HA 0.146 4.752 4.320 0.477 0.000 0.197 78 K C 0.966 177.602 176.600 0.059 0.000 1.042 78 K CA 0.046 56.383 56.287 0.084 0.000 0.987 78 K CB 0.165 32.702 32.500 0.061 0.000 0.779 78 K HN 0.376 nan 8.250 nan 0.000 0.484 79 G N 0.840 109.676 108.800 0.060 0.000 3.134 79 G HA2 0.067 4.313 3.960 0.477 0.000 0.158 79 G HA3 0.067 4.313 3.960 0.477 0.000 0.158 79 G C -0.734 174.170 174.900 0.006 0.000 1.334 79 G CA -0.377 44.740 45.100 0.029 0.000 1.001 79 G HN 0.194 nan 8.290 nan 0.000 0.600 80 Q N -0.091 119.699 119.800 -0.016 0.000 2.330 80 Q HA 0.222 4.848 4.340 0.477 0.000 0.279 80 Q C 0.540 176.525 176.000 -0.025 0.000 1.024 80 Q CA 0.163 55.938 55.803 -0.047 0.000 0.900 80 Q CB 0.720 29.407 28.738 -0.085 0.000 1.221 80 Q HN 0.490 nan 8.270 nan 0.000 0.396 81 R N 1.771 122.232 120.500 -0.065 0.000 2.334 81 R HA 0.115 4.741 4.340 0.477 0.000 0.212 81 R C -0.055 176.238 176.300 -0.012 0.000 0.897 81 R CA 0.818 56.887 56.100 -0.051 0.000 1.056 81 R CB 0.774 30.846 30.300 -0.379 0.000 1.046 81 R HN 0.825 nan 8.270 nan 0.000 0.513 82 T N -0.973 113.545 114.554 -0.061 0.000 2.912 82 T HA 0.283 4.919 4.350 0.477 0.000 0.299 82 T C -0.769 173.877 174.700 -0.090 0.000 1.052 82 T CA -1.197 60.859 62.100 -0.073 0.000 0.996 82 T CB 2.398 71.214 68.868 -0.086 0.000 1.070 82 T HN -0.006 nan 8.240 nan 0.000 0.465 83 D N 1.089 121.434 120.400 -0.091 0.000 2.506 83 D HA 0.234 5.160 4.640 0.477 0.000 0.272 83 D C 1.382 177.575 176.300 -0.179 0.000 1.214 83 D CA -1.007 52.911 54.000 -0.136 0.000 1.067 83 D CB 0.773 41.507 40.800 -0.111 0.000 1.117 83 D HN 0.749 nan 8.370 nan 0.000 0.578 84 K N -0.891 119.325 120.400 -0.308 0.000 2.360 84 K HA -0.173 4.433 4.320 0.477 0.000 0.201 84 K C 0.995 177.362 176.600 -0.388 0.000 1.046 84 K CA 1.103 57.163 56.287 -0.380 0.000 0.945 84 K CB -0.557 31.645 32.500 -0.496 0.000 0.750 84 K HN 0.498 nan 8.250 nan 0.000 0.464 85 Y N 0.433 120.697 120.300 -0.062 0.000 2.466 85 Y HA 0.207 5.042 4.550 0.475 0.000 0.272 85 Y C 1.448 177.312 175.900 -0.061 0.000 1.169 85 Y CA 0.008 58.075 58.100 -0.054 0.000 1.285 85 Y CB 0.855 39.283 38.460 -0.053 0.000 1.078 85 Y HN 0.358 nan 8.280 nan 0.000 0.523 86 G N 1.006 109.817 108.800 0.018 0.000 2.159 86 G HA2 -0.291 3.955 3.960 0.477 0.000 0.256 86 G HA3 -0.291 3.955 3.960 0.477 0.000 0.256 86 G C 0.181 175.052 174.900 -0.049 0.000 0.977 86 G CA -0.416 44.672 45.100 -0.020 0.000 0.652 86 G HN 0.323 nan 8.290 nan 0.000 0.531 87 R N 0.572 121.055 120.500 -0.028 0.000 2.438 87 R HA 0.471 5.097 4.340 0.477 0.000 0.287 87 R C 1.183 177.383 176.300 -0.167 0.000 1.077 87 R CA 0.175 56.218 56.100 -0.095 0.000 1.034 87 R CB 0.683 30.970 30.300 -0.022 0.000 0.993 87 R HN 0.294 nan 8.270 nan 0.000 0.459 88 G N 2.553 111.118 108.800 -0.393 0.000 2.491 88 G HA2 0.277 4.523 3.960 0.477 0.000 0.242 88 G HA3 0.277 4.523 3.960 0.477 0.000 0.242 88 G C -0.371 174.491 174.900 -0.062 0.000 1.266 88 G CA -0.561 44.300 45.100 -0.399 0.000 0.844 88 G HN 0.373 nan 8.290 nan 0.000 0.571 89 L N 1.639 122.942 121.223 0.133 0.000 2.342 89 L HA 0.675 5.301 4.340 0.477 0.000 0.276 89 L C 0.279 177.215 176.870 0.110 0.000 0.997 89 L CA -0.488 54.413 54.840 0.102 0.000 0.838 89 L CB 1.400 43.488 42.059 0.048 0.000 1.224 89 L HN 0.724 nan 8.230 nan 0.000 0.416 90 A N 2.410 125.210 122.820 -0.033 0.000 2.602 90 A HA 0.766 5.372 4.320 0.477 0.000 0.290 90 A C -1.891 175.468 177.584 -0.375 0.000 1.114 90 A CA -0.518 51.365 52.037 -0.256 0.000 0.683 90 A CB 1.120 19.870 19.000 -0.417 0.000 1.281 90 A HN 0.430 nan 8.150 nan 0.000 0.416 91 Y N 0.740 121.018 120.300 -0.037 0.000 2.313 91 Y HA 0.530 5.423 4.550 0.571 0.000 0.332 91 Y C 0.298 176.077 175.900 -0.201 0.000 1.071 91 Y CA -0.605 57.437 58.100 -0.095 0.000 1.169 91 Y CB 0.802 39.267 38.460 0.009 0.000 1.192 91 Y HN 0.312 nan 8.280 nan 0.000 0.487 92 I N 4.327 124.801 120.570 -0.160 0.000 2.404 92 I HA 0.263 4.719 4.170 0.477 0.000 0.293 92 I C -0.803 175.155 176.117 -0.266 0.000 0.992 92 I CA -1.717 59.478 61.300 -0.176 0.000 1.149 92 I CB 0.732 38.635 38.000 -0.162 0.000 1.315 92 I HN 0.548 nan 8.210 nan 0.000 0.446 93 Y N 3.636 123.899 120.300 -0.061 0.000 2.364 93 Y HA 0.671 5.053 4.550 -0.280 0.000 0.340 93 Y C 0.312 176.183 175.900 -0.049 0.000 0.975 93 Y CA -0.932 57.142 58.100 -0.042 0.000 1.089 93 Y CB 2.121 40.558 38.460 -0.038 0.000 1.192 93 Y HN 0.627 nan 8.280 nan 0.000 0.454 94 A N 2.428 125.302 122.820 0.090 0.000 2.291 94 A HA 0.509 5.115 4.320 0.477 0.000 0.311 94 A C -0.511 177.099 177.584 0.043 0.000 1.224 94 A CA -0.720 51.340 52.037 0.037 0.000 0.821 94 A CB 0.109 19.100 19.000 -0.014 0.000 1.172 94 A HN 0.904 nan 8.150 nan 0.000 0.494 95 D N 2.081 122.502 120.400 0.035 0.000 2.686 95 D HA -0.213 4.713 4.640 0.477 0.000 0.235 95 D C 1.226 177.552 176.300 0.042 0.000 1.160 95 D CA 2.554 56.569 54.000 0.025 0.000 0.645 95 D CB -1.224 39.581 40.800 0.008 0.000 1.039 95 D HN 1.879 nan 8.370 nan 0.000 0.423 96 G N -0.734 108.109 108.800 0.071 0.000 2.184 96 G HA2 -0.370 3.876 3.960 0.477 0.000 0.264 96 G HA3 -0.370 3.876 3.960 0.477 0.000 0.264 96 G C 0.282 175.306 174.900 0.208 0.000 0.975 96 G CA 0.749 45.895 45.100 0.077 0.000 0.642 96 G HN 0.489 nan 8.290 nan 0.000 0.536 97 K N 0.295 120.806 120.400 0.185 0.000 2.185 97 K HA 0.539 5.145 4.320 0.477 0.000 0.269 97 K C 0.226 176.862 176.600 0.059 0.000 0.987 97 K CA -0.750 55.616 56.287 0.131 0.000 0.865 97 K CB 1.589 34.120 32.500 0.052 0.000 1.090 97 K HN 0.205 nan 8.250 nan 0.000 0.450 98 M N 4.356 123.902 119.600 -0.089 0.000 2.184 98 M HA -0.008 4.758 4.480 0.477 0.000 0.351 98 M C 0.804 176.985 176.300 -0.199 0.000 1.395 98 M CA -0.070 54.949 55.300 -0.467 0.000 1.117 98 M CB 0.949 33.166 32.600 -0.638 0.000 1.708 98 M HN 0.497 nan 8.290 nan 0.000 0.468 99 V N 4.976 124.788 119.914 -0.170 0.000 2.343 99 V HA -0.311 4.095 4.120 0.477 0.000 0.247 99 V C 1.652 177.763 176.094 0.029 0.000 1.051 99 V CA 2.242 64.534 62.300 -0.014 0.000 1.036 99 V CB -1.072 30.742 31.823 -0.015 0.000 0.654 99 V HN 0.832 nan 8.190 nan 0.000 0.451 100 N N 0.583 119.268 118.700 -0.025 0.000 2.061 100 N HA -0.240 4.786 4.740 0.477 0.000 0.193 100 N C 1.865 177.391 175.510 0.027 0.000 1.030 100 N CA 1.897 54.969 53.050 0.036 0.000 0.856 100 N CB -0.404 38.151 38.487 0.112 0.000 1.023 100 N HN 0.670 nan 8.380 nan 0.000 0.424 101 E N 0.264 120.450 120.200 -0.023 0.000 2.072 101 E HA -0.067 4.569 4.350 0.477 0.000 0.191 101 E C 1.854 178.461 176.600 0.012 0.000 0.985 101 E CA 0.920 57.308 56.400 -0.021 0.000 0.801 101 E CB -0.096 29.559 29.700 -0.074 0.000 0.750 101 E HN 0.381 nan 8.360 nan 0.000 0.452 102 A N 1.161 124.015 122.820 0.056 0.000 1.902 102 A HA -0.157 4.449 4.320 0.477 0.000 0.217 102 A C 2.200 179.797 177.584 0.021 0.000 1.181 102 A CA 1.084 53.208 52.037 0.145 0.000 0.623 102 A CB -0.669 18.526 19.000 0.324 0.000 0.818 102 A HN 0.308 nan 8.150 nan 0.000 0.443 103 L N -0.647 120.576 121.223 -0.000 0.000 2.017 103 L HA -0.182 4.444 4.340 0.477 0.000 0.208 103 L C 2.557 179.314 176.870 -0.188 0.000 1.073 103 L CA 1.291 55.989 54.840 -0.236 0.000 0.745 103 L CB -0.464 41.560 42.059 -0.059 0.000 0.894 103 L HN 0.263 nan 8.230 nan 0.000 0.432 104 V N -0.431 119.450 119.914 -0.056 0.000 2.358 104 V HA -0.252 4.154 4.120 0.477 0.000 0.246 104 V C 2.589 178.685 176.094 0.003 0.000 1.047 104 V CA 1.702 64.004 62.300 0.004 0.000 1.035 104 V CB -0.587 31.262 31.823 0.042 0.000 0.658 104 V HN 0.405 nan 8.190 nan 0.000 0.452 105 R N 0.509 120.995 120.500 -0.022 0.000 2.152 105 R HA -0.122 4.504 4.340 0.477 0.000 0.232 105 R C 1.950 178.228 176.300 -0.036 0.000 1.117 105 R CA 1.340 57.432 56.100 -0.013 0.000 0.981 105 R CB -0.290 30.011 30.300 0.001 0.000 0.870 105 R HN 0.420 nan 8.270 nan 0.000 0.451 106 Q N -0.627 119.095 119.800 -0.130 0.000 2.320 106 Q HA 0.233 4.859 4.340 0.477 0.000 0.201 106 Q C 0.601 176.498 176.000 -0.172 0.000 0.910 106 Q CA 0.711 56.403 55.803 -0.186 0.000 0.946 106 Q CB 0.610 29.099 28.738 -0.416 0.000 1.062 106 Q HN 0.541 nan 8.270 nan 0.000 0.503 107 G N 1.290 110.043 108.800 -0.079 0.000 2.225 107 G HA2 -0.268 3.978 3.960 0.477 0.000 0.267 107 G HA3 -0.268 3.978 3.960 0.477 0.000 0.267 107 G C 0.546 175.224 174.900 -0.369 0.000 1.024 107 G CA 0.533 45.558 45.100 -0.126 0.000 0.784 107 G HN 0.434 nan 8.290 nan 0.000 0.507 108 L N -0.877 120.154 121.223 -0.320 0.000 2.693 108 L HA 0.620 5.246 4.340 0.477 0.000 0.235 108 L C 1.262 178.010 176.870 -0.204 0.000 1.127 108 L CA 0.689 55.345 54.840 -0.307 0.000 0.914 108 L CB 0.264 42.110 42.059 -0.356 0.000 1.193 108 L HN 0.554 nan 8.230 nan 0.000 0.502 109 A N -0.165 122.557 122.820 -0.164 0.000 2.587 109 A HA 0.655 5.261 4.320 0.477 0.000 0.293 109 A C -1.068 176.496 177.584 -0.034 0.000 1.087 109 A CA -0.637 51.352 52.037 -0.080 0.000 0.692 109 A CB 1.515 20.505 19.000 -0.017 0.000 1.291 109 A HN -0.021 nan 8.150 nan 0.000 0.407 110 K N 0.557 120.955 120.400 -0.003 0.000 2.123 110 K HA 0.567 5.173 4.320 0.477 0.000 0.259 110 K C -0.625 176.035 176.600 0.099 0.000 0.960 110 K CA -0.696 55.647 56.287 0.094 0.000 0.872 110 K CB 1.941 34.469 32.500 0.048 0.000 1.079 110 K HN 0.438 nan 8.250 nan 0.000 0.440 111 V N 2.197 122.182 119.914 0.119 0.000 2.655 111 V HA 0.326 4.732 4.120 0.477 0.000 0.300 111 V C 0.140 176.259 176.094 0.042 0.000 1.044 111 V CA 0.387 62.737 62.300 0.084 0.000 1.095 111 V CB 0.614 32.479 31.823 0.070 0.000 0.952 111 V HN 0.972 nan 8.190 nan 0.000 0.485 112 A N 3.638 126.478 122.820 0.034 0.000 2.566 112 A HA 0.673 5.279 4.320 0.477 0.000 0.290 112 A C -0.929 176.646 177.584 -0.014 0.000 1.071 112 A CA -0.730 51.260 52.037 -0.078 0.000 0.658 112 A CB 0.465 19.412 19.000 -0.088 0.000 1.285 112 A HN 0.989 nan 8.150 nan 0.000 0.427 113 Y N -1.739 118.474 120.300 -0.144 0.000 3.234 113 Y HA -0.170 4.664 4.550 0.473 0.000 0.207 113 Y C 0.291 175.981 175.900 -0.349 0.000 1.316 113 Y CA 0.738 58.653 58.100 -0.307 0.000 1.309 113 Y CB -2.025 36.416 38.460 -0.032 0.000 1.408 113 Y HN 0.580 nan 8.280 nan 0.000 0.544 114 V N 1.547 121.308 119.914 -0.255 0.000 2.299 114 V HA 0.155 4.561 4.120 0.477 0.000 0.255 114 V C 0.176 176.174 176.094 -0.161 0.000 1.100 114 V CA -0.520 61.717 62.300 -0.105 0.000 0.938 114 V CB -0.541 31.255 31.823 -0.046 0.000 1.139 114 V HN 0.191 nan 8.190 nan 0.000 0.490 115 Y N 2.402 122.757 120.300 0.091 0.000 2.334 115 Y HA 0.369 5.202 4.550 0.473 0.000 0.328 115 Y C 0.825 176.758 175.900 0.055 0.000 1.130 115 Y CA -0.909 57.232 58.100 0.069 0.000 1.163 115 Y CB 0.878 39.379 38.460 0.068 0.000 1.207 115 Y HN 0.385 nan 8.280 nan 0.000 0.471 116 K N 1.277 121.798 120.400 0.202 0.000 2.511 116 K HA 0.058 4.664 4.320 0.477 0.000 0.280 116 K C 1.055 177.722 176.600 0.113 0.000 1.008 116 K CA 1.390 57.751 56.287 0.123 0.000 1.050 116 K CB -0.092 32.462 32.500 0.091 0.000 0.889 116 K HN 1.069 nan 8.250 nan 0.000 0.484 117 G N 3.090 111.942 108.800 0.088 0.000 2.184 117 G HA2 -0.258 3.988 3.960 0.477 0.000 0.264 117 G HA3 -0.258 3.988 3.960 0.477 0.000 0.264 117 G C 0.222 175.175 174.900 0.088 0.000 0.975 117 G CA 0.353 45.497 45.100 0.073 0.000 0.642 117 G HN 0.677 nan 8.290 nan 0.000 0.536 118 N N 1.069 119.842 118.700 0.121 0.000 2.660 118 N HA 0.274 5.300 4.740 0.477 0.000 0.316 118 N C 0.416 176.028 175.510 0.170 0.000 1.774 118 N CA 0.184 53.316 53.050 0.136 0.000 0.946 118 N CB 0.220 38.786 38.487 0.133 0.000 1.322 118 N HN 0.616 nan 8.380 nan 0.000 0.492 119 N N -1.718 117.072 118.700 0.150 0.000 2.387 119 N HA 0.057 5.083 4.740 0.477 0.000 0.259 119 N C 0.463 176.037 175.510 0.107 0.000 1.369 119 N CA -0.219 52.924 53.050 0.156 0.000 0.867 119 N CB -0.255 38.301 38.487 0.115 0.000 1.341 119 N HN -0.229 nan 8.380 nan 0.000 0.495 120 T N 0.130 114.720 114.554 0.060 0.000 2.685 120 T HA -0.156 4.480 4.350 0.477 0.000 0.268 120 T C 0.649 175.240 174.700 -0.183 0.000 1.034 120 T CA 1.468 63.493 62.100 -0.124 0.000 1.149 120 T CB -0.301 68.399 68.868 -0.280 0.000 0.860 120 T HN 0.441 nan 8.240 nan 0.000 0.449 121 H N 0.522 119.584 119.070 -0.014 0.000 2.519 121 H HA 0.288 5.233 4.556 0.648 0.000 0.289 121 H C 1.889 177.216 175.328 -0.002 0.000 1.040 121 H CA -0.105 55.872 56.048 -0.118 0.000 1.165 121 H CB -0.101 29.407 29.762 -0.423 0.000 1.462 121 H HN 0.572 nan 8.280 nan 0.000 0.555 122 E N 0.847 121.125 120.200 0.130 0.000 2.038 122 E HA -0.195 4.441 4.350 0.477 0.000 0.195 122 E C 1.332 177.972 176.600 0.067 0.000 1.000 122 E CA 1.043 57.506 56.400 0.104 0.000 0.803 122 E CB 0.473 30.220 29.700 0.078 0.000 0.750 122 E HN 0.256 nan 8.360 nan 0.000 0.448 123 Q N 0.307 120.138 119.800 0.051 0.000 2.123 123 Q HA -0.122 4.504 4.340 0.477 0.000 0.199 123 Q C 2.311 178.325 176.000 0.023 0.000 0.966 123 Q CA 0.634 56.455 55.803 0.028 0.000 0.845 123 Q CB -0.447 28.303 28.738 0.019 0.000 0.907 123 Q HN 0.315 nan 8.270 nan 0.000 0.439 124 L N 0.161 121.405 121.223 0.035 0.000 2.042 124 L HA -0.185 4.441 4.340 0.477 0.000 0.210 124 L C 1.906 178.778 176.870 0.003 0.000 1.076 124 L CA 1.408 56.254 54.840 0.010 0.000 0.749 124 L CB -0.511 41.542 42.059 -0.009 0.000 0.893 124 L HN 0.123 nan 8.230 nan 0.000 0.432 125 L N -0.663 120.576 121.223 0.027 0.000 2.109 125 L HA -0.073 4.553 4.340 0.477 0.000 0.207 125 L C 2.679 179.562 176.870 0.023 0.000 1.086 125 L CA 1.501 56.360 54.840 0.032 0.000 0.760 125 L CB -0.707 41.397 42.059 0.075 0.000 0.910 125 L HN 0.200 nan 8.230 nan 0.000 0.437 126 R N -0.648 119.862 120.500 0.018 0.000 2.115 126 R HA -0.182 4.444 4.340 0.477 0.000 0.230 126 R C 2.169 178.451 176.300 -0.031 0.000 1.111 126 R CA 0.995 57.092 56.100 -0.006 0.000 0.976 126 R CB -0.209 30.086 30.300 -0.009 0.000 0.870 126 R HN 0.113 nan 8.270 nan 0.000 0.445 127 K N 1.243 121.629 120.400 -0.023 0.000 2.097 127 K HA -0.048 4.558 4.320 0.477 0.000 0.205 127 K C 1.820 178.396 176.600 -0.040 0.000 1.050 127 K CA 1.627 57.893 56.287 -0.035 0.000 0.938 127 K CB -0.287 32.198 32.500 -0.024 0.000 0.718 127 K HN 0.113 nan 8.250 nan 0.000 0.442 128 A N 0.669 123.474 122.820 -0.025 0.000 1.898 128 A HA -0.172 4.434 4.320 0.477 0.000 0.216 128 A C 2.178 179.746 177.584 -0.027 0.000 1.181 128 A CA 1.826 53.851 52.037 -0.020 0.000 0.620 128 A CB -0.648 18.349 19.000 -0.006 0.000 0.819 128 A HN 0.587 nan 8.150 nan 0.000 0.442 129 E N -0.128 120.057 120.200 -0.024 0.000 2.077 129 E HA -0.132 4.504 4.350 0.477 0.000 0.193 129 E C 2.135 178.605 176.600 -0.216 0.000 0.989 129 E CA 1.047 57.419 56.400 -0.046 0.000 0.800 129 E CB -0.262 29.432 29.700 -0.011 0.000 0.746 129 E HN 0.540 nan 8.360 nan 0.000 0.452 130 A N 0.610 123.319 122.820 -0.186 0.000 1.908 130 A HA -0.261 4.345 4.320 0.477 0.000 0.218 130 A C 2.136 179.603 177.584 -0.195 0.000 1.181 130 A CA 1.817 53.722 52.037 -0.221 0.000 0.627 130 A CB -0.612 18.301 19.000 -0.146 0.000 0.818 130 A HN 0.274 nan 8.150 nan 0.000 0.445 131 Q N -0.356 119.369 119.800 -0.125 0.000 2.079 131 Q HA 0.030 4.656 4.340 0.477 0.000 0.200 131 Q C 2.130 178.078 176.000 -0.087 0.000 0.974 131 Q CA 2.007 57.757 55.803 -0.090 0.000 0.840 131 Q CB -0.660 28.047 28.738 -0.052 0.000 0.898 131 Q HN 0.557 nan 8.270 nan 0.000 0.430 132 A N 0.602 123.379 122.820 -0.073 0.000 1.908 132 A HA -0.233 4.373 4.320 0.477 0.000 0.218 132 A C 2.075 179.621 177.584 -0.064 0.000 1.181 132 A CA 1.861 53.900 52.037 0.002 0.000 0.627 132 A CB -0.599 18.483 19.000 0.136 0.000 0.818 132 A HN 0.371 nan 8.150 nan 0.000 0.445 133 K N -0.315 119.839 120.400 -0.410 0.000 2.097 133 K HA -0.147 4.459 4.320 0.477 0.000 0.205 133 K C 2.156 178.613 176.600 -0.238 0.000 1.050 133 K CA 1.633 57.564 56.287 -0.593 0.000 0.938 133 K CB -0.163 31.720 32.500 -1.030 0.000 0.718 133 K HN 0.442 nan 8.250 nan 0.000 0.442 134 K N 1.041 121.328 120.400 -0.189 0.000 2.097 134 K HA -0.147 4.459 4.320 0.477 0.000 0.206 134 K C 1.333 177.899 176.600 -0.058 0.000 1.049 134 K CA 1.676 57.897 56.287 -0.109 0.000 0.933 134 K CB 0.121 32.565 32.500 -0.094 0.000 0.717 134 K HN 0.184 nan 8.250 nan 0.000 0.442 135 E N 0.524 120.698 120.200 -0.042 0.000 2.511 135 E HA -0.036 4.600 4.350 0.477 0.000 0.196 135 E C -0.480 176.131 176.600 0.020 0.000 1.066 135 E CA 0.113 56.508 56.400 -0.008 0.000 0.871 135 E CB 0.292 29.991 29.700 -0.002 0.000 0.863 135 E HN 0.135 nan 8.360 nan 0.000 0.520 136 K N 0.458 120.880 120.400 0.037 0.000 3.077 136 K HA -0.210 4.396 4.320 0.477 0.000 0.264 136 K C -0.600 176.057 176.600 0.095 0.000 1.008 136 K CA 0.613 56.954 56.287 0.089 0.000 0.740 136 K CB -1.899 30.635 32.500 0.057 0.000 1.273 136 K HN 0.311 nan 8.250 nan 0.000 0.477 137 L N 1.257 122.551 121.223 0.118 0.000 2.305 137 L HA 0.117 4.743 4.340 0.477 0.000 0.281 137 L C 1.517 178.330 176.870 -0.096 0.000 1.085 137 L CA -0.064 54.794 54.840 0.030 0.000 0.813 137 L CB 0.682 42.760 42.059 0.032 0.000 1.157 137 L HN 0.339 nan 8.230 nan 0.000 0.436 138 N N 2.066 120.636 118.700 -0.216 0.000 1.758 138 N HA -0.363 4.663 4.740 0.477 0.000 0.152 138 N C 1.163 176.036 175.510 -1.060 0.000 0.558 138 N CA 2.575 55.231 53.050 -0.656 0.000 1.229 138 N CB -0.764 37.326 38.487 -0.661 0.000 1.337 138 N HN 0.803 nan 8.380 nan 0.000 0.432 139 I N -2.423 117.418 120.570 -1.216 0.000 2.567 139 I HA -0.074 4.382 4.170 0.477 0.000 0.257 139 I C 1.629 177.325 176.117 -0.701 0.000 1.184 139 I CA 1.540 62.234 61.300 -1.010 0.000 1.451 139 I CB -0.586 36.811 38.000 -1.005 0.000 1.089 139 I HN 0.402 nan 8.210 nan 0.000 0.441 140 W N 2.538 123.712 121.300 -0.211 0.000 3.353 140 W HA 0.222 5.165 4.660 0.471 0.000 0.304 140 W C 1.654 178.125 176.519 -0.079 0.000 1.273 140 W CA -0.223 57.053 57.345 -0.115 0.000 1.773 140 W CB -0.063 29.333 29.460 -0.106 0.000 1.095 140 W HN 0.171 nan 8.180 nan 0.000 0.676 141 S N 0.000 115.728 115.700 0.047 0.000 2.498 141 S HA 0.000 4.756 4.470 0.477 0.000 0.327 141 S CA 0.000 58.241 58.200 0.068 0.000 1.107 141 S CB 0.000 63.234 63.200 0.057 0.000 0.593 141 S HN 0.000 nan 8.310 nan 0.000 0.517