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 1bys_1_A DATA FIRST_RESID 2 DATA SEQUENCE EPSVQVGYSP EGSARVLVLS AIDSAKTSIR MMAYSFTAPD IMKALVAAKK DATA SEQUENCE RGVDVKIVID ERGNTGRASI AAMNYIANSG IPLRTDSNFP IQHDKVIIVD DATA SEQUENCE NVTVETGSFN FTKAAETKNS ENAVVIWNMP KLAESFLEHW QDRWNQGRDY DATA SEQUENCE RS 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 E HA 0.000 nan 4.350 nan 0.000 0.291 2 E C 0.000 176.620 176.600 0.033 0.000 1.382 2 E CA 0.000 56.407 56.400 0.012 0.000 0.976 2 E CB 0.000 29.709 29.700 0.015 0.000 0.812 3 P HA 0.365 nan 4.420 nan 0.000 0.275 3 P C -0.857 176.491 177.300 0.080 0.000 1.227 3 P CA 0.022 63.166 63.100 0.074 0.000 0.781 3 P CB 1.518 33.254 31.700 0.058 0.000 0.906 4 S N 0.562 116.343 115.700 0.136 0.000 2.625 4 S HA 0.741 5.215 4.470 0.007 0.000 0.271 4 S C -1.242 173.485 174.600 0.212 0.000 1.161 4 S CA -0.728 57.554 58.200 0.137 0.000 0.820 4 S CB 1.186 64.441 63.200 0.091 0.000 1.137 4 S HN 0.126 nan 8.310 nan 0.000 0.470 5 V N 1.326 121.339 119.914 0.165 0.000 2.686 5 V HA 0.556 4.680 4.120 0.007 0.000 0.306 5 V C -0.751 175.420 176.094 0.129 0.000 1.065 5 V CA -0.546 61.836 62.300 0.137 0.000 0.894 5 V CB 1.629 33.483 31.823 0.051 0.000 1.004 5 V HN 0.950 nan 8.190 nan 0.000 0.424 6 Q N 1.663 121.542 119.800 0.133 0.000 2.301 6 Q HA 0.834 5.178 4.340 0.007 0.000 0.267 6 Q C -1.371 174.606 176.000 -0.039 0.000 1.035 6 Q CA -0.701 55.153 55.803 0.085 0.000 0.856 6 Q CB 3.066 31.922 28.738 0.196 0.000 1.337 6 Q HN 0.564 nan 8.270 nan 0.000 0.450 7 V N 0.133 119.985 119.914 -0.104 0.000 2.925 7 V HA 0.942 5.066 4.120 0.007 0.000 0.311 7 V C -1.128 174.719 176.094 -0.413 0.000 1.104 7 V CA -0.255 61.888 62.300 -0.262 0.000 0.954 7 V CB 2.106 33.773 31.823 -0.261 0.000 1.022 7 V HN 0.833 nan 8.190 nan 0.000 0.427 8 G N 3.607 112.054 108.800 -0.589 0.000 2.660 8 G HA2 0.742 4.706 3.960 0.007 0.000 0.294 8 G HA3 0.742 4.706 3.960 0.007 0.000 0.294 8 G C -2.285 172.189 174.900 -0.709 0.000 1.369 8 G CA -0.537 44.229 45.100 -0.558 0.000 0.912 8 G HN 0.676 nan 8.290 nan 0.000 0.479 9 Y N -0.490 119.803 120.300 -0.012 0.000 2.605 9 Y HA 0.763 5.317 4.550 0.006 0.000 0.343 9 Y C 0.441 176.372 175.900 0.051 0.000 1.036 9 Y CA -0.929 57.184 58.100 0.021 0.000 1.065 9 Y CB 2.546 41.020 38.460 0.024 0.000 1.288 9 Y HN 0.518 nan 8.280 nan 0.000 0.481 10 S N 1.821 117.679 115.700 0.264 0.000 2.568 10 S HA 0.378 4.852 4.470 0.007 0.000 0.293 10 S C -2.452 172.235 174.600 0.144 0.000 1.089 10 S CA -1.395 56.923 58.200 0.197 0.000 0.945 10 S CB 2.088 65.426 63.200 0.230 0.000 1.077 10 S HN 0.486 nan 8.310 nan 0.000 0.485 11 P HA 0.144 nan 4.420 nan 0.000 0.255 11 P C 0.349 177.703 177.300 0.090 0.000 1.301 11 P CA 0.247 63.402 63.100 0.091 0.000 0.817 11 P CB 0.185 31.919 31.700 0.058 0.000 1.259 12 E N 0.816 121.079 120.200 0.105 0.000 2.114 12 E HA -0.110 4.244 4.350 0.007 0.000 0.199 12 E C 1.827 178.478 176.600 0.085 0.000 1.008 12 E CA 2.466 58.923 56.400 0.095 0.000 0.810 12 E CB -0.778 29.003 29.700 0.133 0.000 0.739 12 E HN 0.401 nan 8.360 nan 0.000 0.456 13 G N -1.536 107.321 108.800 0.095 0.000 2.284 13 G HA2 -0.285 3.679 3.960 0.007 0.000 0.201 13 G HA3 -0.285 3.679 3.960 0.007 0.000 0.201 13 G C 1.250 176.178 174.900 0.047 0.000 0.998 13 G CA 0.637 45.781 45.100 0.074 0.000 0.651 13 G HN 0.360 nan 8.290 nan 0.000 0.489 14 S N 0.884 116.610 115.700 0.043 0.000 2.428 14 S HA 0.378 4.852 4.470 0.007 0.000 0.230 14 S C 2.546 177.090 174.600 -0.095 0.000 1.014 14 S CA 1.594 59.788 58.200 -0.011 0.000 0.957 14 S CB -0.273 62.930 63.200 0.005 0.000 0.784 14 S HN 1.626 nan 8.310 nan 0.000 0.499 15 A N 2.856 125.610 122.820 -0.112 0.000 1.855 15 A HA -0.049 4.276 4.320 0.007 0.000 0.215 15 A C 2.310 179.635 177.584 -0.432 0.000 1.191 15 A CA 1.407 53.259 52.037 -0.308 0.000 0.613 15 A CB -0.772 18.072 19.000 -0.260 0.000 0.829 15 A HN 0.466 nan 8.150 nan 0.000 0.442 16 R N -0.209 120.174 120.500 -0.195 0.000 2.094 16 R HA -0.140 4.204 4.340 0.007 0.000 0.239 16 R C 2.018 178.277 176.300 -0.068 0.000 1.137 16 R CA 2.128 58.191 56.100 -0.061 0.000 0.943 16 R CB -0.631 29.759 30.300 0.150 0.000 0.850 16 R HN 0.318 nan 8.270 nan 0.000 0.433 17 V N 1.575 121.464 119.914 -0.041 0.000 2.332 17 V HA -0.255 3.869 4.120 0.007 0.000 0.248 17 V C 2.366 178.435 176.094 -0.041 0.000 1.055 17 V CA 1.611 63.898 62.300 -0.022 0.000 1.038 17 V CB -0.512 31.307 31.823 -0.007 0.000 0.651 17 V HN 0.349 nan 8.190 nan 0.000 0.450 18 L N -0.179 120.990 121.223 -0.091 0.000 2.056 18 L HA -0.084 4.260 4.340 0.007 0.000 0.207 18 L C 2.326 179.137 176.870 -0.098 0.000 1.078 18 L CA 1.836 56.626 54.840 -0.083 0.000 0.749 18 L CB -0.507 41.468 42.059 -0.140 0.000 0.901 18 L HN 0.126 nan 8.230 nan 0.000 0.433 19 V N -0.478 119.329 119.914 -0.177 0.000 2.427 19 V HA -0.271 3.853 4.120 0.007 0.000 0.248 19 V C 2.556 178.632 176.094 -0.030 0.000 1.051 19 V CA 1.783 64.007 62.300 -0.127 0.000 1.048 19 V CB -0.462 31.257 31.823 -0.173 0.000 0.666 19 V HN 0.420 nan 8.190 nan 0.000 0.456 20 L N -0.274 120.944 121.223 -0.009 0.000 2.046 20 L HA -0.169 4.176 4.340 0.007 0.000 0.208 20 L C 2.731 179.616 176.870 0.025 0.000 1.077 20 L CA 1.822 56.674 54.840 0.020 0.000 0.747 20 L CB -0.669 41.407 42.059 0.029 0.000 0.896 20 L HN 0.389 nan 8.230 nan 0.000 0.432 21 S N -0.243 115.478 115.700 0.035 0.000 2.370 21 S HA -0.238 4.237 4.470 0.007 0.000 0.226 21 S C 2.118 176.800 174.600 0.137 0.000 1.033 21 S CA 1.409 59.660 58.200 0.085 0.000 1.011 21 S CB -0.109 63.157 63.200 0.110 0.000 0.852 21 S HN 0.454 nan 8.310 nan 0.000 0.457 22 A N 1.026 123.888 122.820 0.070 0.000 1.902 22 A HA 0.023 4.348 4.320 0.007 0.000 0.217 22 A C 2.132 179.711 177.584 -0.008 0.000 1.181 22 A CA 1.518 53.547 52.037 -0.013 0.000 0.623 22 A CB -0.692 18.187 19.000 -0.202 0.000 0.818 22 A HN 0.633 nan 8.150 nan 0.000 0.443 23 I N -0.338 120.223 120.570 -0.016 0.000 2.353 23 I HA -0.168 4.006 4.170 0.007 0.000 0.248 23 I C 1.484 177.604 176.117 0.005 0.000 1.119 23 I CA 1.154 62.440 61.300 -0.024 0.000 1.417 23 I CB -0.315 37.668 38.000 -0.029 0.000 1.078 23 I HN 0.190 nan 8.210 nan 0.000 0.421 24 D N 0.218 120.634 120.400 0.028 0.000 2.264 24 D HA -0.123 4.521 4.640 0.007 0.000 0.208 24 D C 2.329 178.656 176.300 0.045 0.000 0.966 24 D CA 1.423 55.441 54.000 0.031 0.000 0.864 24 D CB -0.049 40.771 40.800 0.033 0.000 0.933 24 D HN 0.324 nan 8.370 nan 0.000 0.499 25 S N -0.013 115.740 115.700 0.088 0.000 2.461 25 S HA 0.120 4.594 4.470 0.007 0.000 0.228 25 S C 1.200 175.848 174.600 0.079 0.000 1.005 25 S CA 0.088 58.358 58.200 0.117 0.000 0.942 25 S CB -0.093 63.286 63.200 0.298 0.000 0.776 25 S HN 0.158 nan 8.310 nan 0.000 0.514 26 A N 1.883 124.729 122.820 0.043 0.000 2.548 26 A HA 0.335 4.659 4.320 0.007 0.000 0.247 26 A C 1.132 178.714 177.584 -0.003 0.000 1.067 26 A CA -0.234 51.806 52.037 0.006 0.000 0.757 26 A CB 0.244 19.226 19.000 -0.032 0.000 0.996 26 A HN 0.393 nan 8.150 nan 0.000 0.504 27 K N 1.353 121.748 120.400 -0.007 0.000 2.350 27 K HA 0.033 4.357 4.320 0.007 0.000 0.196 27 K C 1.542 178.126 176.600 -0.027 0.000 1.084 27 K CA 1.633 57.912 56.287 -0.013 0.000 0.967 27 K CB 0.253 32.748 32.500 -0.008 0.000 0.950 27 K HN 0.886 nan 8.250 nan 0.000 0.512 28 T N -2.427 112.105 114.554 -0.037 0.000 3.115 28 T HA 0.114 4.468 4.350 0.007 0.000 0.256 28 T C 0.771 175.425 174.700 -0.077 0.000 0.970 28 T CA 0.125 62.194 62.100 -0.051 0.000 1.010 28 T CB 0.242 69.082 68.868 -0.046 0.000 1.151 28 T HN 0.083 nan 8.240 nan 0.000 0.479 29 S N -0.041 115.602 115.700 -0.095 0.000 2.570 29 S HA 0.775 5.249 4.470 0.007 0.000 0.270 29 S C -1.674 172.825 174.600 -0.169 0.000 1.149 29 S CA -0.996 57.118 58.200 -0.144 0.000 0.837 29 S CB 1.683 64.777 63.200 -0.175 0.000 1.124 29 S HN 0.379 nan 8.310 nan 0.000 0.465 30 I N 1.187 121.625 120.570 -0.221 0.000 2.571 30 I HA 0.493 4.667 4.170 0.007 0.000 0.289 30 I C -1.010 174.882 176.117 -0.376 0.000 1.115 30 I CA -0.648 60.506 61.300 -0.242 0.000 1.045 30 I CB 2.137 40.036 38.000 -0.169 0.000 1.238 30 I HN 0.494 nan 8.210 nan 0.000 0.424 31 R N 6.864 127.075 120.500 -0.483 0.000 2.422 31 R HA 0.554 4.898 4.340 0.007 0.000 0.307 31 R C -1.042 174.999 176.300 -0.431 0.000 1.004 31 R CA -0.529 55.040 56.100 -0.885 0.000 0.882 31 R CB 2.163 31.583 30.300 -1.467 0.000 1.164 31 R HN 0.655 nan 8.270 nan 0.000 0.489 32 M N 3.463 123.035 119.600 -0.047 0.000 2.436 32 M HA 0.552 5.036 4.480 0.007 0.000 0.331 32 M C -1.050 175.486 176.300 0.392 0.000 1.135 32 M CA -0.418 54.966 55.300 0.140 0.000 0.987 32 M CB 1.605 34.204 32.600 -0.002 0.000 1.687 32 M HN 0.438 nan 8.290 nan 0.000 0.445 33 M N 3.739 123.524 119.600 0.308 0.000 2.326 33 M HA 0.742 5.226 4.480 0.007 0.000 0.306 33 M C -1.138 175.322 176.300 0.266 0.000 1.054 33 M CA -0.620 54.827 55.300 0.244 0.000 0.922 33 M CB 2.191 34.936 32.600 0.241 0.000 1.632 33 M HN 0.739 nan 8.290 nan 0.000 0.436 34 A N 1.676 124.615 122.820 0.197 0.000 2.539 34 A HA 0.710 5.034 4.320 0.007 0.000 0.296 34 A C -1.585 176.148 177.584 0.249 0.000 1.073 34 A CA -0.549 51.697 52.037 0.349 0.000 0.700 34 A CB 1.306 20.608 19.000 0.503 0.000 1.296 34 A HN 0.852 nan 8.150 nan 0.000 0.405 35 Y N 1.898 122.265 120.300 0.111 0.000 2.926 35 Y HA 0.415 4.967 4.550 0.003 0.000 0.207 35 Y C 1.099 177.058 175.900 0.099 0.000 0.927 35 Y CA 0.120 58.241 58.100 0.036 0.000 1.055 35 Y CB -0.508 37.901 38.460 -0.085 0.000 1.056 35 Y HN 0.550 nan 8.280 nan 0.000 0.462 36 S N 1.673 117.098 115.700 -0.457 0.000 2.563 36 S HA 0.065 4.539 4.470 0.007 0.000 0.294 36 S C -0.994 173.671 174.600 0.108 0.000 1.279 36 S CA 0.091 58.104 58.200 -0.311 0.000 1.069 36 S CB -0.637 62.384 63.200 -0.297 0.000 0.828 36 S HN 0.354 nan 8.310 nan 0.000 0.497 37 F N 3.756 123.664 119.950 -0.071 0.000 2.564 37 F HA 0.386 4.916 4.527 0.005 0.000 0.368 37 F C 0.890 176.690 175.800 0.000 0.000 1.127 37 F CA -0.617 57.397 58.000 0.023 0.000 1.170 37 F CB 0.668 39.671 39.000 0.004 0.000 1.397 37 F HN 0.683 nan 8.300 nan 0.000 0.493 38 T N 0.369 114.854 114.554 -0.115 0.000 3.073 38 T HA 0.430 4.784 4.350 0.007 0.000 0.264 38 T C 0.765 175.381 174.700 -0.139 0.000 0.893 38 T CA 0.452 62.470 62.100 -0.136 0.000 0.863 38 T CB -0.267 68.557 68.868 -0.074 0.000 1.247 38 T HN 0.456 nan 8.240 nan 0.000 0.546 39 A N 3.592 126.346 122.820 -0.111 0.000 2.526 39 A HA 0.476 4.801 4.320 0.007 0.000 0.267 39 A C -1.029 176.511 177.584 -0.072 0.000 1.095 39 A CA -0.875 51.126 52.037 -0.060 0.000 0.775 39 A CB -0.061 18.949 19.000 0.016 0.000 1.036 39 A HN 0.278 nan 8.150 nan 0.000 0.510 40 P HA -0.158 nan 4.420 nan 0.000 0.215 40 P C 0.708 177.993 177.300 -0.025 0.000 1.153 40 P CA 1.277 64.337 63.100 -0.067 0.000 0.853 40 P CB 0.201 31.851 31.700 -0.082 0.000 0.788 41 D N -1.183 119.217 120.400 -0.000 0.000 2.219 41 D HA -0.093 4.551 4.640 0.007 0.000 0.205 41 D C 1.843 178.170 176.300 0.045 0.000 0.970 41 D CA 0.816 54.832 54.000 0.027 0.000 0.851 41 D CB -0.309 40.514 40.800 0.038 0.000 0.943 41 D HN 0.089 nan 8.370 nan 0.000 0.488 42 I N 0.861 121.457 120.570 0.043 0.000 2.286 42 I HA -0.157 4.017 4.170 0.007 0.000 0.245 42 I C 2.238 178.351 176.117 -0.006 0.000 1.104 42 I CA 0.714 62.036 61.300 0.036 0.000 1.397 42 I CB -0.671 37.362 38.000 0.056 0.000 1.072 42 I HN 0.015 nan 8.210 nan 0.000 0.417 43 M N 0.607 120.198 119.600 -0.016 0.000 2.086 43 M HA -0.186 4.298 4.480 0.007 0.000 0.261 43 M C 2.153 178.583 176.300 0.217 0.000 1.067 43 M CA 1.518 56.860 55.300 0.069 0.000 1.116 43 M CB -1.375 31.340 32.600 0.193 0.000 1.348 43 M HN 0.192 nan 8.290 nan 0.000 0.407 44 K N 0.172 120.712 120.400 0.233 0.000 2.063 44 K HA -0.117 4.208 4.320 0.007 0.000 0.208 44 K C 2.106 178.774 176.600 0.115 0.000 1.048 44 K CA 1.639 58.058 56.287 0.221 0.000 0.928 44 K CB -0.281 32.283 32.500 0.106 0.000 0.713 44 K HN 0.339 nan 8.250 nan 0.000 0.442 45 A N 1.182 124.042 122.820 0.066 0.000 1.898 45 A HA -0.103 4.221 4.320 0.007 0.000 0.216 45 A C 2.110 179.699 177.584 0.009 0.000 1.181 45 A CA 1.104 53.160 52.037 0.033 0.000 0.620 45 A CB -0.511 18.504 19.000 0.025 0.000 0.819 45 A HN 0.144 nan 8.150 nan 0.000 0.442 46 L N -0.409 120.812 121.223 -0.003 0.000 2.017 46 L HA -0.151 4.194 4.340 0.007 0.000 0.208 46 L C 2.628 179.472 176.870 -0.043 0.000 1.073 46 L CA 1.516 56.340 54.840 -0.028 0.000 0.745 46 L CB -0.536 41.510 42.059 -0.021 0.000 0.894 46 L HN 0.397 nan 8.230 nan 0.000 0.432 47 V N -0.979 118.896 119.914 -0.065 0.000 2.809 47 V HA -0.081 4.043 4.120 0.007 0.000 0.256 47 V C 2.381 178.454 176.094 -0.035 0.000 1.080 47 V CA 1.514 63.756 62.300 -0.097 0.000 1.102 47 V CB -0.196 31.486 31.823 -0.234 0.000 0.705 47 V HN 0.317 nan 8.190 nan 0.000 0.475 48 A N 0.298 123.117 122.820 -0.002 0.000 1.968 48 A HA 0.193 4.517 4.320 0.007 0.000 0.217 48 A C 2.473 180.053 177.584 -0.007 0.000 1.169 48 A CA 1.767 53.809 52.037 0.008 0.000 0.638 48 A CB -0.883 18.130 19.000 0.021 0.000 0.812 48 A HN 0.952 nan 8.150 nan 0.000 0.446 49 A N 0.156 122.967 122.820 -0.015 0.000 1.898 49 A HA -0.107 4.217 4.320 0.007 0.000 0.216 49 A C 2.051 179.617 177.584 -0.030 0.000 1.181 49 A CA 2.228 54.251 52.037 -0.023 0.000 0.620 49 A CB -0.407 18.574 19.000 -0.033 0.000 0.819 49 A HN 0.445 nan 8.150 nan 0.000 0.442 50 K N 0.168 120.546 120.400 -0.036 0.000 2.020 50 K HA -0.187 4.137 4.320 0.007 0.000 0.212 50 K C 1.823 178.407 176.600 -0.027 0.000 1.050 50 K CA 2.133 58.397 56.287 -0.038 0.000 0.929 50 K CB -0.313 32.158 32.500 -0.048 0.000 0.714 50 K HN 0.214 nan 8.250 nan 0.000 0.443 51 K N 0.455 120.843 120.400 -0.021 0.000 2.113 51 K HA -0.032 4.292 4.320 0.007 0.000 0.208 51 K C 2.080 178.674 176.600 -0.010 0.000 1.047 51 K CA 1.410 57.690 56.287 -0.011 0.000 0.928 51 K CB -0.124 32.374 32.500 -0.002 0.000 0.716 51 K HN 0.160 nan 8.250 nan 0.000 0.446 52 R N -1.116 119.377 120.500 -0.012 0.000 2.285 52 R HA -0.027 4.317 4.340 0.007 0.000 0.213 52 R C 0.775 177.065 176.300 -0.016 0.000 1.068 52 R CA 0.913 57.006 56.100 -0.012 0.000 1.004 52 R CB 0.052 30.345 30.300 -0.012 0.000 0.873 52 R HN 0.477 nan 8.270 nan 0.000 0.467 53 G N 0.177 108.965 108.800 -0.021 0.000 2.159 53 G HA2 -0.224 3.740 3.960 0.007 0.000 0.227 53 G HA3 -0.224 3.740 3.960 0.007 0.000 0.227 53 G C 0.150 175.030 174.900 -0.033 0.000 0.986 53 G CA -0.076 45.010 45.100 -0.024 0.000 0.651 53 G HN 0.128 nan 8.290 nan 0.000 0.523 54 V N 1.472 121.362 119.914 -0.038 0.000 2.637 54 V HA 0.345 4.469 4.120 0.007 0.000 0.296 54 V C 0.720 176.774 176.094 -0.067 0.000 1.046 54 V CA 0.264 62.532 62.300 -0.053 0.000 1.066 54 V CB 1.602 33.392 31.823 -0.055 0.000 0.968 54 V HN 0.395 nan 8.190 nan 0.000 0.483 55 D N 4.678 125.026 120.400 -0.086 0.000 2.402 55 D HA 0.201 4.845 4.640 0.007 0.000 0.235 55 D C -0.478 175.734 176.300 -0.147 0.000 1.226 55 D CA 0.042 53.978 54.000 -0.107 0.000 0.918 55 D CB 0.653 41.383 40.800 -0.117 0.000 1.043 55 D HN 0.214 nan 8.370 nan 0.000 0.506 56 V N 5.260 125.101 119.914 -0.121 0.000 2.398 56 V HA 0.418 4.542 4.120 0.007 0.000 0.286 56 V C 0.335 176.354 176.094 -0.125 0.000 1.026 56 V CA -0.630 61.592 62.300 -0.129 0.000 0.868 56 V CB 1.451 33.228 31.823 -0.076 0.000 0.982 56 V HN 0.368 nan 8.190 nan 0.000 0.443 57 K N 5.820 126.112 120.400 -0.181 0.000 2.482 57 K HA 0.696 5.020 4.320 0.007 0.000 0.251 57 K C -1.484 175.179 176.600 0.106 0.000 0.936 57 K CA -0.609 55.601 56.287 -0.129 0.000 0.791 57 K CB 2.985 35.230 32.500 -0.425 0.000 1.213 57 K HN 0.507 nan 8.250 nan 0.000 0.428 58 I N 1.813 122.549 120.570 0.278 0.000 2.545 58 I HA 0.398 4.572 4.170 0.007 0.000 0.292 58 I C -0.623 175.714 176.117 0.366 0.000 1.040 58 I CA -1.366 60.112 61.300 0.298 0.000 1.068 58 I CB 2.186 40.214 38.000 0.046 0.000 1.251 58 I HN 0.133 nan 8.210 nan 0.000 0.424 59 V N 6.366 126.428 119.914 0.246 0.000 2.444 59 V HA 0.545 4.669 4.120 0.007 0.000 0.294 59 V C -0.086 175.961 176.094 -0.079 0.000 1.022 59 V CA -0.556 61.778 62.300 0.057 0.000 0.850 59 V CB 1.692 33.453 31.823 -0.102 0.000 0.992 59 V HN 0.643 nan 8.190 nan 0.000 0.426 60 I N -0.003 120.473 120.570 -0.156 0.000 2.957 60 I HA 0.737 4.911 4.170 0.007 0.000 0.310 60 I C -0.396 175.688 176.117 -0.056 0.000 1.063 60 I CA -0.852 60.353 61.300 -0.159 0.000 1.033 60 I CB 2.168 39.937 38.000 -0.385 0.000 1.230 60 I HN 0.543 nan 8.210 nan 0.000 0.447 61 D N 2.564 122.984 120.400 0.034 0.000 2.425 61 D HA 0.006 4.650 4.640 0.007 0.000 0.247 61 D C 0.848 177.174 176.300 0.042 0.000 1.147 61 D CA 0.311 54.375 54.000 0.107 0.000 0.879 61 D CB 1.127 42.109 40.800 0.303 0.000 1.179 61 D HN 0.691 nan 8.370 nan 0.000 0.456 62 E N 3.279 123.505 120.200 0.043 0.000 2.016 62 E HA -0.143 4.211 4.350 0.007 0.000 0.190 62 E C 1.696 178.313 176.600 0.029 0.000 0.985 62 E CA 0.536 56.944 56.400 0.015 0.000 0.802 62 E CB 0.196 29.904 29.700 0.013 0.000 0.762 62 E HN 0.497 nan 8.360 nan 0.000 0.448 63 R N -0.439 120.099 120.500 0.063 0.000 2.127 63 R HA -0.109 4.235 4.340 0.007 0.000 0.238 63 R C 2.116 178.453 176.300 0.062 0.000 1.134 63 R CA 1.144 57.284 56.100 0.067 0.000 0.975 63 R CB -0.331 30.023 30.300 0.090 0.000 0.865 63 R HN 0.152 nan 8.270 nan 0.000 0.447 64 G N -0.015 108.829 108.800 0.073 0.000 3.181 64 G HA2 -0.049 3.916 3.960 0.007 0.000 0.219 64 G HA3 -0.049 3.916 3.960 0.007 0.000 0.219 64 G C 0.379 175.191 174.900 -0.145 0.000 1.182 64 G CA -0.184 44.884 45.100 -0.054 0.000 0.791 64 G HN 0.169 nan 8.290 nan 0.000 0.537 65 N N 0.581 119.240 118.700 -0.069 0.000 2.599 65 N HA 0.075 4.819 4.740 0.007 0.000 0.309 65 N C 1.081 176.567 175.510 -0.041 0.000 1.743 65 N CA 0.145 53.156 53.050 -0.064 0.000 0.918 65 N CB 1.170 39.621 38.487 -0.059 0.000 1.339 65 N HN 0.258 nan 8.380 nan 0.000 0.493 66 T N -3.907 110.633 114.554 -0.024 0.000 3.054 66 T HA 0.224 4.578 4.350 0.007 0.000 0.255 66 T C 1.038 175.737 174.700 -0.002 0.000 1.035 66 T CA -0.424 61.673 62.100 -0.004 0.000 0.941 66 T CB 0.632 69.505 68.868 0.009 0.000 1.026 66 T HN 0.079 nan 8.240 nan 0.000 0.533 67 G N 1.200 109.992 108.800 -0.014 0.000 2.572 67 G HA2 0.391 4.356 3.960 0.007 0.000 0.261 67 G HA3 0.391 4.356 3.960 0.007 0.000 0.261 67 G C 0.787 175.685 174.900 -0.004 0.000 1.197 67 G CA -0.725 44.369 45.100 -0.010 0.000 0.870 67 G HN 0.195 nan 8.290 nan 0.000 0.548 68 R N 0.962 121.461 120.500 -0.001 0.000 2.094 68 R HA -0.167 4.177 4.340 0.007 0.000 0.239 68 R C 2.761 179.061 176.300 -0.000 0.000 1.137 68 R CA 2.575 58.678 56.100 0.004 0.000 0.943 68 R CB -0.852 29.449 30.300 0.001 0.000 0.850 68 R HN 0.550 nan 8.270 nan 0.000 0.433 69 A N -0.893 121.919 122.820 -0.013 0.000 1.933 69 A HA -0.108 4.216 4.320 0.007 0.000 0.218 69 A C 2.273 179.846 177.584 -0.018 0.000 1.175 69 A CA 1.880 53.904 52.037 -0.022 0.000 0.628 69 A CB -0.649 18.331 19.000 -0.035 0.000 0.814 69 A HN 0.430 nan 8.150 nan 0.000 0.444 70 S N -0.224 115.469 115.700 -0.012 0.000 2.356 70 S HA -0.098 4.377 4.470 0.007 0.000 0.223 70 S C 1.817 176.424 174.600 0.011 0.000 1.032 70 S CA 1.443 59.648 58.200 0.008 0.000 1.005 70 S CB -0.449 62.747 63.200 -0.007 0.000 0.867 70 S HN 0.548 nan 8.310 nan 0.000 0.449 71 I N 1.590 122.163 120.570 0.005 0.000 2.286 71 I HA -0.224 3.950 4.170 0.007 0.000 0.248 71 I C 2.627 178.783 176.117 0.065 0.000 1.115 71 I CA 1.058 62.373 61.300 0.025 0.000 1.392 71 I CB -0.435 37.599 38.000 0.058 0.000 1.065 71 I HN 0.265 nan 8.210 nan 0.000 0.418 72 A N 0.655 123.504 122.820 0.048 0.000 1.902 72 A HA -0.154 4.171 4.320 0.007 0.000 0.217 72 A C 2.524 180.160 177.584 0.087 0.000 1.181 72 A CA 1.853 53.923 52.037 0.055 0.000 0.623 72 A CB -0.739 18.267 19.000 0.009 0.000 0.818 72 A HN 0.433 nan 8.150 nan 0.000 0.443 73 A N -0.568 122.285 122.820 0.054 0.000 1.897 73 A HA -0.046 4.278 4.320 0.007 0.000 0.215 73 A C 2.240 179.926 177.584 0.169 0.000 1.181 73 A CA 1.695 53.768 52.037 0.061 0.000 0.620 73 A CB -0.525 18.399 19.000 -0.128 0.000 0.821 73 A HN 0.514 nan 8.150 nan 0.000 0.443 74 M N -0.377 119.313 119.600 0.151 0.000 2.117 74 M HA -0.173 4.312 4.480 0.007 0.000 0.262 74 M C 1.909 178.338 176.300 0.215 0.000 1.065 74 M CA 1.781 57.140 55.300 0.098 0.000 1.114 74 M CB -0.582 31.812 32.600 -0.343 0.000 1.361 74 M HN 0.529 nan 8.290 nan 0.000 0.408 75 N N -0.619 118.237 118.700 0.260 0.000 2.106 75 N HA -0.198 4.546 4.740 0.007 0.000 0.188 75 N C 1.768 177.435 175.510 0.261 0.000 1.029 75 N CA 1.030 54.266 53.050 0.310 0.000 0.848 75 N CB -0.188 38.443 38.487 0.239 0.000 1.007 75 N HN 0.249 nan 8.380 nan 0.000 0.423 76 Y N 2.091 122.453 120.300 0.103 0.000 2.128 76 Y HA -0.177 4.377 4.550 0.006 0.000 0.284 76 Y C 1.992 177.944 175.900 0.088 0.000 1.154 76 Y CA 1.232 59.374 58.100 0.071 0.000 1.149 76 Y CB -0.373 38.105 38.460 0.031 0.000 0.976 76 Y HN 0.043 nan 8.280 nan 0.000 0.505 77 I N 0.229 120.789 120.570 -0.016 0.000 2.202 77 I HA -0.262 3.913 4.170 0.007 0.000 0.242 77 I C 2.668 178.790 176.117 0.010 0.000 1.091 77 I CA 1.513 62.765 61.300 -0.079 0.000 1.368 77 I CB -1.834 36.257 38.000 0.152 0.000 1.058 77 I HN 0.338 nan 8.210 nan 0.000 0.410 78 A N 1.041 123.941 122.820 0.133 0.000 1.902 78 A HA -0.219 4.105 4.320 0.007 0.000 0.217 78 A C 2.015 179.646 177.584 0.078 0.000 1.181 78 A CA 1.802 53.929 52.037 0.150 0.000 0.623 78 A CB -0.752 18.406 19.000 0.264 0.000 0.818 78 A HN 0.411 nan 8.150 nan 0.000 0.443 79 N N 0.422 119.167 118.700 0.074 0.000 2.348 79 N HA -0.120 4.624 4.740 0.007 0.000 0.185 79 N C 1.727 177.242 175.510 0.009 0.000 1.019 79 N CA 1.579 54.661 53.050 0.055 0.000 0.880 79 N CB -0.339 38.207 38.487 0.099 0.000 0.965 79 N HN 0.625 nan 8.380 nan 0.000 0.437 80 S N -1.242 114.426 115.700 -0.054 0.000 2.593 80 S HA 0.253 4.727 4.470 0.007 0.000 0.217 80 S C 1.302 175.880 174.600 -0.036 0.000 0.966 80 S CA 0.503 58.655 58.200 -0.080 0.000 0.914 80 S CB 0.085 63.161 63.200 -0.207 0.000 0.776 80 S HN 0.400 nan 8.310 nan 0.000 0.523 81 G N 0.870 109.668 108.800 -0.003 0.000 2.157 81 G HA2 -0.226 3.738 3.960 0.007 0.000 0.248 81 G HA3 -0.226 3.738 3.960 0.007 0.000 0.248 81 G C -0.037 174.878 174.900 0.025 0.000 0.979 81 G CA 0.120 45.228 45.100 0.015 0.000 0.650 81 G HN 0.592 nan 8.290 nan 0.000 0.529 82 I N 2.482 123.065 120.570 0.023 0.000 2.379 82 I HA 0.255 4.429 4.170 0.007 0.000 0.290 82 I C -1.786 174.397 176.117 0.110 0.000 1.063 82 I CA -2.102 59.223 61.300 0.042 0.000 1.351 82 I CB 1.114 39.130 38.000 0.026 0.000 1.410 82 I HN -0.133 nan 8.210 nan 0.000 0.505 83 P HA 0.081 nan 4.420 nan 0.000 0.263 83 P C -0.982 176.552 177.300 0.390 0.000 1.195 83 P CA -0.033 63.235 63.100 0.281 0.000 0.762 83 P CB 0.507 32.385 31.700 0.296 0.000 0.799 84 L N 4.637 126.084 121.223 0.375 0.000 2.431 84 L HA 0.588 4.932 4.340 0.007 0.000 0.266 84 L C -0.782 176.192 176.870 0.174 0.000 0.978 84 L CA -0.450 54.575 54.840 0.309 0.000 0.822 84 L CB 1.852 44.028 42.059 0.194 0.000 1.310 84 L HN 0.244 nan 8.230 nan 0.000 0.409 85 R N 1.530 122.066 120.500 0.060 0.000 2.725 85 R HA 0.723 5.067 4.340 0.007 0.000 0.277 85 R C -1.056 175.163 176.300 -0.135 0.000 0.987 85 R CA -0.699 55.299 56.100 -0.170 0.000 0.901 85 R CB 2.268 32.192 30.300 -0.626 0.000 1.207 85 R HN 0.754 nan 8.270 nan 0.000 0.463 86 T N -1.744 112.740 114.554 -0.116 0.000 2.902 86 T HA 0.368 4.722 4.350 0.007 0.000 0.283 86 T C -0.545 174.098 174.700 -0.096 0.000 1.009 86 T CA -0.799 61.246 62.100 -0.092 0.000 1.051 86 T CB 1.724 70.565 68.868 -0.045 0.000 0.999 86 T HN 0.435 nan 8.240 nan 0.000 0.474 87 D N 0.529 120.899 120.400 -0.050 0.000 2.593 87 D HA 0.387 5.031 4.640 0.007 0.000 0.251 87 D C 0.436 176.760 176.300 0.041 0.000 1.140 87 D CA -0.735 53.256 54.000 -0.015 0.000 0.855 87 D CB 1.667 42.482 40.800 0.025 0.000 1.267 87 D HN 0.551 nan 8.370 nan 0.000 0.532 88 S N 2.481 118.185 115.700 0.006 0.000 2.629 88 S HA 0.115 4.589 4.470 0.007 0.000 0.236 88 S C 0.751 175.327 174.600 -0.040 0.000 1.010 88 S CA -0.481 57.727 58.200 0.013 0.000 0.981 88 S CB -0.109 63.086 63.200 -0.008 0.000 0.919 88 S HN 0.309 nan 8.310 nan 0.000 0.514 89 N N 1.265 119.894 118.700 -0.119 0.000 2.550 89 N HA 0.243 4.987 4.740 0.007 0.000 0.186 89 N C -0.923 174.243 175.510 -0.574 0.000 1.110 89 N CA 0.460 53.293 53.050 -0.361 0.000 0.912 89 N CB -0.183 38.005 38.487 -0.500 0.000 0.968 89 N HN 0.494 nan 8.380 nan 0.000 0.448 90 F N -0.637 119.302 119.950 -0.017 0.000 2.520 90 F HA 0.362 4.892 4.527 0.005 0.000 0.322 90 F C -1.348 174.453 175.800 0.002 0.000 1.103 90 F CA -2.287 55.708 58.000 -0.008 0.000 0.926 90 F CB 1.683 40.681 39.000 -0.004 0.000 1.154 90 F HN -0.250 nan 8.300 nan 0.000 0.453 91 P HA -0.135 nan 4.420 nan 0.000 0.218 91 P C -0.368 177.000 177.300 0.113 0.000 1.150 91 P CA 1.800 64.955 63.100 0.092 0.000 0.841 91 P CB 0.271 32.005 31.700 0.057 0.000 0.784 92 I N -1.883 118.769 120.570 0.136 0.000 2.611 92 I HA 0.145 4.319 4.170 0.007 0.000 0.287 92 I C -0.336 175.847 176.117 0.109 0.000 1.184 92 I CA -0.730 60.632 61.300 0.104 0.000 1.054 92 I CB 2.267 40.239 38.000 -0.048 0.000 1.257 92 I HN -0.273 nan 8.210 nan 0.000 0.435 93 Q N 5.423 125.308 119.800 0.142 0.000 2.402 93 Q HA 0.100 4.444 4.340 0.007 0.000 0.238 93 Q C 0.436 176.479 176.000 0.071 0.000 1.126 93 Q CA 0.015 55.833 55.803 0.026 0.000 0.904 93 Q CB 0.376 29.143 28.738 0.048 0.000 1.357 93 Q HN 0.676 nan 8.270 nan 0.000 0.491 94 H N 2.918 121.927 119.070 -0.101 0.000 2.551 94 H HA 0.013 4.572 4.556 0.005 0.000 0.266 94 H C -0.660 174.673 175.328 0.009 0.000 0.964 94 H CA 0.166 56.138 56.048 -0.127 0.000 1.180 94 H CB 0.656 30.304 29.762 -0.190 0.000 1.408 94 H HN 0.655 nan 8.280 nan 0.000 0.563 95 D N 1.333 121.773 120.400 0.067 0.000 2.472 95 D HA 0.008 4.652 4.640 0.007 0.000 0.237 95 D C -0.157 176.231 176.300 0.147 0.000 1.141 95 D CA 0.614 54.695 54.000 0.134 0.000 0.875 95 D CB 0.668 41.601 40.800 0.222 0.000 1.192 95 D HN 0.089 nan 8.370 nan 0.000 0.450 96 K N 1.197 121.695 120.400 0.164 0.000 2.624 96 K HA 0.469 4.793 4.320 0.007 0.000 0.200 96 K C -1.414 175.390 176.600 0.340 0.000 1.036 96 K CA -0.447 55.972 56.287 0.220 0.000 1.029 96 K CB 1.439 33.875 32.500 -0.106 0.000 1.317 96 K HN 0.121 nan 8.250 nan 0.000 0.555 97 V N 3.162 123.332 119.914 0.427 0.000 2.789 97 V HA 0.543 4.667 4.120 0.007 0.000 0.311 97 V C -0.762 175.441 176.094 0.182 0.000 1.073 97 V CA -0.834 61.625 62.300 0.265 0.000 0.921 97 V CB 2.161 34.142 31.823 0.263 0.000 1.009 97 V HN 0.515 nan 8.190 nan 0.000 0.426 98 I N 5.198 125.781 120.570 0.022 0.000 2.468 98 I HA 0.479 4.654 4.170 0.007 0.000 0.284 98 I C -0.912 175.096 176.117 -0.181 0.000 1.038 98 I CA -0.304 60.947 61.300 -0.082 0.000 1.083 98 I CB 1.857 39.793 38.000 -0.107 0.000 1.223 98 I HN 0.423 nan 8.210 nan 0.000 0.443 99 I N 6.779 127.233 120.570 -0.193 0.000 2.304 99 I HA 0.296 4.470 4.170 0.007 0.000 0.291 99 I C -0.198 175.784 176.117 -0.224 0.000 1.018 99 I CA -0.680 60.484 61.300 -0.226 0.000 1.260 99 I CB 1.451 39.337 38.000 -0.190 0.000 1.390 99 I HN 0.196 nan 8.210 nan 0.000 0.475 100 V N 5.703 125.493 119.914 -0.207 0.000 2.370 100 V HA 0.217 4.342 4.120 0.007 0.000 0.283 100 V C 0.041 176.070 176.094 -0.107 0.000 1.023 100 V CA -0.450 61.755 62.300 -0.158 0.000 0.857 100 V CB 1.208 32.939 31.823 -0.154 0.000 0.985 100 V HN 0.817 nan 8.190 nan 0.000 0.443 101 D N 3.847 124.188 120.400 -0.098 0.000 2.811 101 D HA -0.217 4.427 4.640 0.007 0.000 0.231 101 D C 0.991 177.252 176.300 -0.064 0.000 1.157 101 D CA 1.250 55.209 54.000 -0.067 0.000 0.716 101 D CB -1.092 39.696 40.800 -0.020 0.000 1.077 101 D HN 0.842 nan 8.370 nan 0.000 0.428 102 N N -1.610 117.034 118.700 -0.093 0.000 2.681 102 N HA -0.278 4.466 4.740 0.007 0.000 0.250 102 N C 0.725 176.213 175.510 -0.037 0.000 1.133 102 N CA 1.578 54.585 53.050 -0.071 0.000 0.732 102 N CB -0.847 37.602 38.487 -0.064 0.000 1.107 102 N HN 0.554 nan 8.380 nan 0.000 0.559 103 V N -6.897 112.996 119.914 -0.034 0.000 3.400 103 V HA 0.439 4.563 4.120 0.007 0.000 0.281 103 V C 0.485 176.568 176.094 -0.019 0.000 1.617 103 V CA 0.512 62.809 62.300 -0.006 0.000 1.044 103 V CB 1.136 32.973 31.823 0.023 0.000 0.858 103 V HN 0.085 nan 8.190 nan 0.000 0.425 104 T N 1.357 115.863 114.554 -0.081 0.000 2.876 104 T HA 0.776 5.130 4.350 0.007 0.000 0.289 104 T C -0.894 173.629 174.700 -0.294 0.000 1.014 104 T CA -0.358 61.630 62.100 -0.187 0.000 0.986 104 T CB 2.574 71.304 68.868 -0.229 0.000 1.021 104 T HN 0.118 nan 8.240 nan 0.000 0.458 105 V N 2.674 122.360 119.914 -0.381 0.000 2.525 105 V HA 0.492 4.616 4.120 0.007 0.000 0.299 105 V C -0.257 175.555 176.094 -0.469 0.000 1.034 105 V CA -0.852 61.168 62.300 -0.465 0.000 0.863 105 V CB 1.823 33.265 31.823 -0.636 0.000 0.999 105 V HN 0.788 nan 8.190 nan 0.000 0.423 106 E N 2.837 122.799 120.200 -0.396 0.000 2.191 106 E HA 0.688 5.042 4.350 0.007 0.000 0.278 106 E C -0.815 175.660 176.600 -0.209 0.000 0.972 106 E CA 0.071 56.295 56.400 -0.294 0.000 0.804 106 E CB 2.130 31.706 29.700 -0.207 0.000 1.110 106 E HN 0.793 nan 8.360 nan 0.000 0.394 107 T N 1.470 115.934 114.554 -0.150 0.000 2.711 107 T HA 0.740 5.094 4.350 0.007 0.000 0.302 107 T C -0.703 173.988 174.700 -0.014 0.000 1.373 107 T CA 0.374 62.444 62.100 -0.049 0.000 1.000 107 T CB 1.106 69.942 68.868 -0.052 0.000 1.483 107 T HN 0.766 nan 8.240 nan 0.000 0.499 108 G N 0.581 109.404 108.800 0.038 0.000 2.320 108 G HA2 0.229 4.194 3.960 0.007 0.000 0.274 108 G HA3 0.229 4.194 3.960 0.007 0.000 0.274 108 G C 0.711 175.647 174.900 0.060 0.000 1.324 108 G CA 0.782 45.907 45.100 0.042 0.000 0.957 108 G HN 1.560 nan 8.290 nan 0.000 0.481 109 S N -1.022 114.723 115.700 0.075 0.000 2.470 109 S HA 0.248 4.722 4.470 0.007 0.000 0.225 109 S C 1.141 175.760 174.600 0.031 0.000 1.006 109 S CA 0.812 59.049 58.200 0.063 0.000 0.934 109 S CB -0.110 63.139 63.200 0.081 0.000 0.778 109 S HN 1.399 nan 8.310 nan 0.000 0.517 110 F N 3.925 123.796 119.950 -0.132 0.000 2.506 110 F HA 0.209 4.742 4.527 0.010 0.000 0.387 110 F C 0.286 175.811 175.800 -0.459 0.000 1.053 110 F CA -0.370 57.496 58.000 -0.223 0.000 1.083 110 F CB -0.689 38.196 39.000 -0.192 0.000 1.010 110 F HN 0.164 nan 8.300 nan 0.000 0.551 111 N N 4.484 122.795 118.700 -0.649 0.000 2.483 111 N HA 0.218 4.962 4.740 0.007 0.000 0.269 111 N C -0.897 174.023 175.510 -0.984 0.000 1.209 111 N CA -0.556 52.084 53.050 -0.684 0.000 0.969 111 N CB 0.493 38.787 38.487 -0.321 0.000 1.173 111 N HN 0.368 nan 8.380 nan 0.000 0.475 112 F N 0.566 120.435 119.950 -0.135 0.000 2.640 112 F HA 0.210 4.741 4.527 0.007 0.000 0.354 112 F C 0.784 176.483 175.800 -0.169 0.000 1.213 112 F CA -0.461 57.477 58.000 -0.103 0.000 1.314 112 F CB -0.853 38.194 39.000 0.078 0.000 1.679 112 F HN 0.260 nan 8.300 nan 0.000 0.622 113 T N -3.229 111.189 114.554 -0.227 0.000 2.883 113 T HA 0.380 4.734 4.350 0.007 0.000 0.296 113 T C 0.978 175.577 174.700 -0.168 0.000 1.117 113 T CA -1.012 60.991 62.100 -0.162 0.000 1.006 113 T CB 2.148 70.917 68.868 -0.165 0.000 1.191 113 T HN -0.079 nan 8.240 nan 0.000 0.508 114 K N 0.765 121.107 120.400 -0.096 0.000 2.148 114 K HA 0.131 4.455 4.320 0.007 0.000 0.204 114 K C 2.383 178.939 176.600 -0.074 0.000 1.050 114 K CA 1.540 57.789 56.287 -0.062 0.000 0.942 114 K CB -1.243 31.234 32.500 -0.038 0.000 0.724 114 K HN 0.762 nan 8.250 nan 0.000 0.446 115 A N 1.320 124.084 122.820 -0.093 0.000 1.933 115 A HA -0.062 4.262 4.320 0.007 0.000 0.218 115 A C 2.341 179.858 177.584 -0.112 0.000 1.175 115 A CA 1.980 53.969 52.037 -0.080 0.000 0.628 115 A CB -0.537 18.421 19.000 -0.071 0.000 0.814 115 A HN 0.279 nan 8.150 nan 0.000 0.444 116 A N -0.645 122.036 122.820 -0.232 0.000 2.066 116 A HA -0.025 4.299 4.320 0.007 0.000 0.218 116 A C 1.846 179.288 177.584 -0.237 0.000 1.157 116 A CA 1.380 53.199 52.037 -0.364 0.000 0.670 116 A CB -0.293 18.222 19.000 -0.808 0.000 0.804 116 A HN 0.637 nan 8.150 nan 0.000 0.453 117 E N -1.019 119.108 120.200 -0.121 0.000 2.122 117 E HA -0.061 4.293 4.350 0.007 0.000 0.190 117 E C 1.622 178.290 176.600 0.113 0.000 0.977 117 E CA 1.395 57.876 56.400 0.134 0.000 0.820 117 E CB 0.095 29.872 29.700 0.128 0.000 0.770 117 E HN 0.720 nan 8.360 nan 0.000 0.462 118 T N -2.747 111.835 114.554 0.046 0.000 3.111 118 T HA 0.282 4.636 4.350 0.007 0.000 0.284 118 T C 1.054 175.771 174.700 0.029 0.000 0.983 118 T CA -0.434 61.692 62.100 0.044 0.000 0.900 118 T CB 0.445 69.332 68.868 0.032 0.000 1.132 118 T HN -0.090 nan 8.240 nan 0.000 0.531 119 K N 0.482 120.892 120.400 0.017 0.000 2.494 119 K HA 0.294 4.618 4.320 0.007 0.000 0.201 119 K C -0.065 176.545 176.600 0.016 0.000 1.338 119 K CA -0.410 55.884 56.287 0.012 0.000 0.935 119 K CB 0.125 32.624 32.500 -0.002 0.000 1.514 119 K HN 0.079 nan 8.250 nan 0.000 0.490 120 N N 1.896 120.600 118.700 0.008 0.000 2.399 120 N HA 0.005 4.749 4.740 0.007 0.000 0.250 120 N C -0.367 175.169 175.510 0.043 0.000 1.272 120 N CA 0.085 53.145 53.050 0.016 0.000 0.928 120 N CB 1.045 39.531 38.487 -0.003 0.000 1.158 120 N HN -0.033 nan 8.380 nan 0.000 0.463 121 S N 0.348 116.076 115.700 0.046 0.000 2.489 121 S HA 0.263 4.738 4.470 0.007 0.000 0.277 121 S C -0.650 174.006 174.600 0.094 0.000 1.230 121 S CA -0.436 57.803 58.200 0.066 0.000 1.053 121 S CB 0.152 63.377 63.200 0.041 0.000 0.955 121 S HN 0.353 nan 8.310 nan 0.000 0.488 122 E N 2.538 122.829 120.200 0.153 0.000 2.449 122 E HA 0.381 4.736 4.350 0.007 0.000 0.278 122 E C -1.306 175.445 176.600 0.252 0.000 0.992 122 E CA -0.944 55.569 56.400 0.187 0.000 0.807 122 E CB 1.652 31.494 29.700 0.237 0.000 1.350 122 E HN 0.836 nan 8.360 nan 0.000 0.462 123 N N -0.528 118.293 118.700 0.202 0.000 2.264 123 N HA 0.654 5.398 4.740 0.007 0.000 0.288 123 N C -1.611 173.901 175.510 0.003 0.000 1.094 123 N CA -0.709 52.419 53.050 0.129 0.000 0.817 123 N CB 2.513 41.120 38.487 0.200 0.000 1.604 123 N HN 0.408 nan 8.380 nan 0.000 0.473 124 A N 0.838 123.560 122.820 -0.164 0.000 2.398 124 A HA 0.653 4.977 4.320 0.007 0.000 0.301 124 A C -0.558 176.893 177.584 -0.222 0.000 1.041 124 A CA -0.662 51.254 52.037 -0.202 0.000 0.711 124 A CB 1.274 20.032 19.000 -0.404 0.000 1.240 124 A HN 0.769 nan 8.150 nan 0.000 0.420 125 V N -0.251 119.561 119.914 -0.170 0.000 2.769 125 V HA 0.909 5.034 4.120 0.007 0.000 0.312 125 V C -0.670 175.291 176.094 -0.221 0.000 1.061 125 V CA -0.839 61.360 62.300 -0.169 0.000 0.931 125 V CB 1.598 33.356 31.823 -0.110 0.000 1.010 125 V HN 0.707 nan 8.190 nan 0.000 0.433 126 V N 4.639 124.399 119.914 -0.256 0.000 2.409 126 V HA 0.476 4.600 4.120 0.007 0.000 0.290 126 V C -0.310 175.501 176.094 -0.471 0.000 1.017 126 V CA -0.208 61.806 62.300 -0.476 0.000 0.841 126 V CB 1.433 32.857 31.823 -0.664 0.000 1.003 126 V HN 0.820 nan 8.190 nan 0.000 0.426 127 I N 4.790 125.115 120.570 -0.409 0.000 2.281 127 I HA 0.270 4.444 4.170 0.007 0.000 0.293 127 I C -0.382 175.592 176.117 -0.238 0.000 1.085 127 I CA 0.049 61.217 61.300 -0.219 0.000 1.257 127 I CB 0.454 38.373 38.000 -0.135 0.000 1.430 127 I HN 0.546 nan 8.210 nan 0.000 0.489 128 W N 5.519 126.789 121.300 -0.050 0.000 2.272 128 W HA 0.279 4.944 4.660 0.008 0.000 0.318 128 W C 0.726 177.225 176.519 -0.034 0.000 1.255 128 W CA -0.303 57.014 57.345 -0.046 0.000 1.200 128 W CB -0.018 29.416 29.460 -0.043 0.000 1.170 128 W HN 0.521 nan 8.180 nan 0.000 0.549 129 N N 2.843 121.676 118.700 0.221 0.000 2.671 129 N HA -0.218 4.526 4.740 0.007 0.000 0.261 129 N C -0.916 174.639 175.510 0.075 0.000 1.053 129 N CA 0.454 53.578 53.050 0.124 0.000 0.732 129 N CB -0.850 37.706 38.487 0.116 0.000 0.887 129 N HN 0.427 nan 8.380 nan 0.000 0.546 130 M N -0.132 119.498 119.600 0.049 0.000 2.126 130 M HA 0.185 4.669 4.480 0.007 0.000 0.217 130 M C -1.881 174.440 176.300 0.035 0.000 0.873 130 M CA -1.685 53.639 55.300 0.040 0.000 0.707 130 M CB 1.495 34.118 32.600 0.037 0.000 1.515 130 M HN -0.077 nan 8.290 nan 0.000 0.369 131 P HA -0.217 nan 4.420 nan 0.000 0.216 131 P C 0.837 178.159 177.300 0.036 0.000 1.157 131 P CA 1.703 64.819 63.100 0.027 0.000 0.880 131 P CB 0.203 31.916 31.700 0.022 0.000 0.791 132 K N -0.882 119.541 120.400 0.038 0.000 2.063 132 K HA -0.125 4.199 4.320 0.007 0.000 0.208 132 K C 1.979 178.618 176.600 0.065 0.000 1.048 132 K CA 1.028 57.341 56.287 0.043 0.000 0.928 132 K CB -1.486 31.035 32.500 0.035 0.000 0.713 132 K HN 0.089 nan 8.250 nan 0.000 0.442 133 L N 0.539 121.810 121.223 0.080 0.000 2.027 133 L HA -0.038 4.306 4.340 0.007 0.000 0.206 133 L C 2.076 179.074 176.870 0.213 0.000 1.074 133 L CA 1.905 56.829 54.840 0.140 0.000 0.745 133 L CB -0.808 41.327 42.059 0.127 0.000 0.898 133 L HN 0.189 nan 8.230 nan 0.000 0.433 134 A N -1.032 121.860 122.820 0.120 0.000 1.969 134 A HA -0.192 4.133 4.320 0.007 0.000 0.218 134 A C 2.216 179.876 177.584 0.127 0.000 1.169 134 A CA 1.543 53.641 52.037 0.101 0.000 0.635 134 A CB -0.600 18.399 19.000 -0.001 0.000 0.810 134 A HN 0.516 nan 8.150 nan 0.000 0.445 135 E N 0.209 120.464 120.200 0.092 0.000 2.107 135 E HA -0.108 4.246 4.350 0.007 0.000 0.191 135 E C 2.183 178.845 176.600 0.104 0.000 0.982 135 E CA 1.364 57.811 56.400 0.078 0.000 0.809 135 E CB -0.410 29.320 29.700 0.050 0.000 0.756 135 E HN 0.490 nan 8.360 nan 0.000 0.459 136 S N -1.160 114.603 115.700 0.105 0.000 2.368 136 S HA -0.102 4.372 4.470 0.007 0.000 0.224 136 S C 1.857 176.503 174.600 0.076 0.000 1.029 136 S CA 0.963 59.197 58.200 0.057 0.000 0.988 136 S CB -0.537 62.665 63.200 0.004 0.000 0.838 136 S HN 0.333 nan 8.310 nan 0.000 0.462 137 F N 1.232 121.218 119.950 0.060 0.000 2.171 137 F HA 0.027 4.558 4.527 0.006 0.000 0.300 137 F C 2.060 177.975 175.800 0.193 0.000 1.090 137 F CA 1.098 59.167 58.000 0.116 0.000 1.293 137 F CB -0.442 38.603 39.000 0.075 0.000 1.013 137 F HN 0.274 nan 8.300 nan 0.000 0.486 138 L N 0.485 121.891 121.223 0.305 0.000 2.079 138 L HA -0.214 4.130 4.340 0.007 0.000 0.210 138 L C 2.067 179.116 176.870 0.298 0.000 1.081 138 L CA 1.872 56.857 54.840 0.241 0.000 0.752 138 L CB -0.782 41.336 42.059 0.099 0.000 0.896 138 L HN 0.169 nan 8.230 nan 0.000 0.433 139 E N -1.628 118.705 120.200 0.220 0.000 2.110 139 E HA -0.286 4.068 4.350 0.007 0.000 0.193 139 E C 2.033 178.771 176.600 0.230 0.000 0.988 139 E CA 1.199 57.714 56.400 0.192 0.000 0.804 139 E CB -0.287 29.486 29.700 0.122 0.000 0.745 139 E HN 0.642 nan 8.360 nan 0.000 0.458 140 H N -0.073 119.066 119.070 0.115 0.000 2.299 140 H HA -0.175 4.385 4.556 0.007 0.000 0.302 140 H C 1.709 177.127 175.328 0.149 0.000 1.078 140 H CA 1.966 58.057 56.048 0.073 0.000 1.323 140 H CB -0.462 29.294 29.762 -0.009 0.000 1.381 140 H HN 0.277 nan 8.280 nan 0.000 0.498 141 W N 1.215 122.571 121.300 0.093 0.000 2.335 141 W HA -0.229 4.435 4.660 0.007 0.000 0.311 141 W C 2.567 179.134 176.519 0.081 0.000 1.213 141 W CA 2.051 59.420 57.345 0.039 0.000 1.274 141 W CB -0.359 29.143 29.460 0.070 0.000 1.148 141 W HN 0.290 nan 8.180 nan 0.000 0.498 142 Q N 0.611 120.650 119.800 0.398 0.000 2.124 142 Q HA -0.242 4.102 4.340 0.007 0.000 0.202 142 Q C 1.729 177.780 176.000 0.085 0.000 0.977 142 Q CA 2.438 58.406 55.803 0.275 0.000 0.850 142 Q CB -0.727 28.227 28.738 0.361 0.000 0.901 142 Q HN 0.474 nan 8.270 nan 0.000 0.429 143 D N -1.269 119.172 120.400 0.068 0.000 2.117 143 D HA -0.150 4.494 4.640 0.007 0.000 0.197 143 D C 1.568 177.871 176.300 0.004 0.000 0.987 143 D CA 0.937 54.968 54.000 0.052 0.000 0.829 143 D CB 0.150 40.999 40.800 0.082 0.000 0.961 143 D HN 0.047 nan 8.370 nan 0.000 0.460 144 R N -0.196 120.247 120.500 -0.094 0.000 2.073 144 R HA -0.009 4.335 4.340 0.007 0.000 0.229 144 R C 1.973 178.164 176.300 -0.180 0.000 1.120 144 R CA 0.977 57.017 56.100 -0.098 0.000 0.967 144 R CB -1.207 28.944 30.300 -0.248 0.000 0.862 144 R HN 0.472 nan 8.270 nan 0.000 0.436 145 W N 1.839 122.789 121.300 -0.583 0.000 2.338 145 W HA -0.196 4.469 4.660 0.007 0.000 0.304 145 W C 0.586 176.917 176.519 -0.312 0.000 1.212 145 W CA 1.393 58.350 57.345 -0.646 0.000 1.264 145 W CB -0.314 28.366 29.460 -1.301 0.000 1.142 145 W HN 0.112 nan 8.180 nan 0.000 0.512 146 N N 0.754 119.391 118.700 -0.105 0.000 2.272 146 N HA -0.218 4.527 4.740 0.007 0.000 0.185 146 N C 1.606 177.010 175.510 -0.177 0.000 1.014 146 N CA 2.050 55.044 53.050 -0.093 0.000 0.870 146 N CB -0.591 37.921 38.487 0.041 0.000 0.975 146 N HN 0.595 nan 8.380 nan 0.000 0.433 147 Q N -0.761 118.936 119.800 -0.172 0.000 2.188 147 Q HA 0.336 4.680 4.340 0.007 0.000 0.212 147 Q C 0.545 176.427 176.000 -0.197 0.000 0.846 147 Q CA -0.323 55.388 55.803 -0.154 0.000 0.989 147 Q CB 0.419 29.097 28.738 -0.101 0.000 1.114 147 Q HN -0.014 nan 8.270 nan 0.000 0.488 148 G N 1.226 109.835 108.800 -0.318 0.000 2.502 148 G HA2 0.479 4.443 3.960 0.007 0.000 0.305 148 G HA3 0.479 4.443 3.960 0.007 0.000 0.305 148 G C -1.235 173.466 174.900 -0.331 0.000 1.190 148 G CA -0.895 44.009 45.100 -0.326 0.000 0.933 148 G HN 0.196 nan 8.290 nan 0.000 0.503 149 R N 0.304 120.661 120.500 -0.238 0.000 2.338 149 R HA 0.263 4.607 4.340 0.007 0.000 0.317 149 R C -0.769 175.436 176.300 -0.160 0.000 0.968 149 R CA -0.622 55.373 56.100 -0.176 0.000 0.849 149 R CB 0.711 30.956 30.300 -0.091 0.000 1.128 149 R HN 0.412 nan 8.270 nan 0.000 0.448 150 D N 2.561 122.862 120.400 -0.166 0.000 2.506 150 D HA -0.116 4.529 4.640 0.007 0.000 0.234 150 D C -1.002 175.309 176.300 0.020 0.000 1.143 150 D CA 0.960 54.903 54.000 -0.094 0.000 0.871 150 D CB 0.461 41.216 40.800 -0.074 0.000 1.190 150 D HN 0.436 nan 8.370 nan 0.000 0.459 151 Y N 2.992 123.265 120.300 -0.045 0.000 2.376 151 Y HA 0.260 4.814 4.550 0.007 0.000 0.326 151 Y C -0.473 175.437 175.900 0.017 0.000 0.970 151 Y CA -0.801 57.292 58.100 -0.012 0.000 1.248 151 Y CB 0.504 38.962 38.460 -0.003 0.000 1.117 151 Y HN 0.110 nan 8.280 nan 0.000 0.476 152 R N 2.608 122.979 120.500 -0.215 0.000 2.828 152 R HA 0.698 5.042 4.340 0.007 0.000 0.264 152 R C -0.782 175.418 176.300 -0.166 0.000 1.022 152 R CA -0.847 55.189 56.100 -0.106 0.000 1.021 152 R CB 1.917 32.176 30.300 -0.068 0.000 1.163 152 R HN 0.655 nan 8.270 nan 0.000 0.494 153 S N 0.000 115.670 115.700 -0.049 0.000 2.498 153 S HA 0.000 4.474 4.470 0.007 0.000 0.327 153 S CA 0.000 58.182 58.200 -0.030 0.000 1.107 153 S CB 0.000 63.223 63.200 0.038 0.000 0.593 153 S HN 0.000 nan 8.310 nan 0.000 0.517