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 3pru_1_C DATA FIRST_RESID 19 DATA SEQUENCE RPVELRPDFS LDDAKXVIRA VYRQVLGNDY IXDSERLKGA ESLLTNGSIS DATA SEQUENCE VREFVRTVAK SELYKKKFLY NNFQTRVIEL NYKHLLGRAP FSEDEVIFHL DATA SEQUENCE DLYENQGFDA DIDSYIDSVE YQENFGENIV PYYRFNN 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 19 R HA 0.000 nan 4.340 nan 0.000 0.208 19 R C 0.000 176.252 176.300 -0.080 0.000 0.893 19 R CA 0.000 56.075 56.100 -0.042 0.000 0.921 19 R CB 0.000 30.272 30.300 -0.046 0.000 0.687 20 P HA 0.151 nan 4.420 nan 0.000 0.272 20 P C -0.454 176.815 177.300 -0.051 0.000 1.223 20 P CA -0.094 62.903 63.100 -0.171 0.000 0.784 20 P CB 0.756 32.333 31.700 -0.204 0.000 0.923 21 V N 1.925 121.820 119.914 -0.032 0.000 2.458 21 V HA 0.028 4.135 4.120 -0.023 0.000 0.287 21 V C 0.855 176.952 176.094 0.005 0.000 1.009 21 V CA 0.570 62.864 62.300 -0.008 0.000 1.091 21 V CB -0.863 30.958 31.823 -0.003 0.000 0.960 21 V HN 0.666 nan 8.190 nan 0.000 0.476 22 E N 3.972 124.171 120.200 -0.002 0.000 2.359 22 E HA 0.656 4.992 4.350 -0.023 0.000 0.266 22 E C -1.520 175.063 176.600 -0.028 0.000 0.920 22 E CA -1.077 55.326 56.400 0.005 0.000 0.788 22 E CB 2.021 31.738 29.700 0.027 0.000 1.279 22 E HN 0.480 nan 8.360 nan 0.000 0.438 23 L N 3.477 124.676 121.223 -0.041 0.000 2.356 23 L HA 0.374 4.700 4.340 -0.023 0.000 0.264 23 L C -0.651 176.240 176.870 0.034 0.000 1.029 23 L CA -0.367 54.417 54.840 -0.093 0.000 0.897 23 L CB 0.395 42.293 42.059 -0.269 0.000 1.256 23 L HN 0.438 nan 8.230 nan 0.000 0.444 24 R N 3.923 124.481 120.500 0.097 0.000 2.615 24 R HA 0.431 4.757 4.340 -0.023 0.000 0.270 24 R C -2.365 174.069 176.300 0.224 0.000 1.081 24 R CA -1.681 54.495 56.100 0.126 0.000 1.154 24 R CB -0.407 29.949 30.300 0.093 0.000 1.063 24 R HN 0.348 nan 8.270 nan 0.000 0.519 25 P HA 0.005 nan 4.420 nan 0.000 0.271 25 P C -0.523 176.811 177.300 0.057 0.000 1.218 25 P CA 0.100 63.285 63.100 0.141 0.000 0.780 25 P CB 0.360 32.105 31.700 0.075 0.000 0.901 26 D N -0.421 119.929 120.400 -0.083 0.000 2.907 26 D HA -0.160 4.466 4.640 -0.023 0.000 0.226 26 D C -0.002 176.213 176.300 -0.142 0.000 1.141 26 D CA 0.695 54.586 54.000 -0.182 0.000 0.779 26 D CB -1.904 38.846 40.800 -0.084 0.000 1.095 26 D HN 0.425 nan 8.370 nan 0.000 0.430 27 F N 0.481 120.427 119.950 -0.008 0.000 2.563 27 F HA 0.354 4.868 4.527 -0.022 0.000 0.363 27 F C 1.208 176.999 175.800 -0.013 0.000 1.123 27 F CA -0.795 57.198 58.000 -0.011 0.000 1.307 27 F CB 0.330 39.320 39.000 -0.017 0.000 1.115 27 F HN -0.053 nan 8.300 nan 0.000 0.592 28 S N 4.443 120.233 115.700 0.150 0.000 2.669 28 S HA 0.260 4.717 4.470 -0.023 0.000 0.270 28 S C 0.902 175.607 174.600 0.174 0.000 1.225 28 S CA -0.663 57.580 58.200 0.072 0.000 0.991 28 S CB 1.278 64.507 63.200 0.049 0.000 0.987 28 S HN 1.018 nan 8.310 nan 0.000 0.552 29 L N 0.188 121.469 121.223 0.097 0.000 2.131 29 L HA -0.110 4.216 4.340 -0.023 0.000 0.210 29 L C 2.404 179.327 176.870 0.089 0.000 1.092 29 L CA 1.970 56.876 54.840 0.109 0.000 0.759 29 L CB -0.526 41.566 42.059 0.056 0.000 0.903 29 L HN 0.966 nan 8.230 nan 0.000 0.435 30 D N -0.171 120.270 120.400 0.068 0.000 2.117 30 D HA -0.241 4.385 4.640 -0.023 0.000 0.197 30 D C 1.388 177.717 176.300 0.049 0.000 0.987 30 D CA 1.546 55.576 54.000 0.050 0.000 0.829 30 D CB 0.052 40.876 40.800 0.039 0.000 0.961 30 D HN 0.437 nan 8.370 nan 0.000 0.460 31 D N 0.651 121.099 120.400 0.079 0.000 2.149 31 D HA -0.162 4.464 4.640 -0.023 0.000 0.198 31 D C 1.986 178.273 176.300 -0.021 0.000 0.990 31 D CA 1.190 55.225 54.000 0.059 0.000 0.839 31 D CB -0.283 40.596 40.800 0.131 0.000 0.948 31 D HN 0.292 nan 8.370 nan 0.000 0.460 32 A N 1.309 124.121 122.820 -0.014 0.000 1.873 32 A HA -0.138 4.168 4.320 -0.023 0.000 0.215 32 A C 1.437 178.934 177.584 -0.145 0.000 1.186 32 A CA 0.872 52.807 52.037 -0.170 0.000 0.616 32 A CB -0.224 18.710 19.000 -0.109 0.000 0.823 32 A HN 0.121 nan 8.150 nan 0.000 0.442 36 I N 0.901 121.332 120.570 -0.231 0.000 2.163 36 I HA -0.267 3.889 4.170 -0.023 0.000 0.243 36 I C 2.620 178.631 176.117 -0.177 0.000 1.085 36 I CA 2.126 63.233 61.300 -0.322 0.000 1.347 36 I CB -0.314 37.456 38.000 -0.383 0.000 1.044 36 I HN 0.331 nan 8.210 nan 0.000 0.408 37 R N 0.796 121.299 120.500 0.005 0.000 2.083 37 R HA -0.160 4.166 4.340 -0.023 0.000 0.237 37 R C 2.475 178.867 176.300 0.153 0.000 1.137 37 R CA 1.541 57.745 56.100 0.174 0.000 0.951 37 R CB -0.630 29.799 30.300 0.214 0.000 0.851 37 R HN 0.367 nan 8.270 nan 0.000 0.434 38 A N 0.899 123.765 122.820 0.077 0.000 1.917 38 A HA -0.151 4.155 4.320 -0.023 0.000 0.219 38 A C 2.404 180.031 177.584 0.073 0.000 1.182 38 A CA 1.714 53.796 52.037 0.074 0.000 0.633 38 A CB -0.591 18.429 19.000 0.035 0.000 0.819 38 A HN 0.140 nan 8.150 nan 0.000 0.448 39 V N -1.565 118.370 119.914 0.034 0.000 2.358 39 V HA -0.232 3.874 4.120 -0.023 0.000 0.246 39 V C 2.379 178.523 176.094 0.083 0.000 1.047 39 V CA 1.751 64.076 62.300 0.042 0.000 1.035 39 V CB -1.059 30.823 31.823 0.097 0.000 0.658 39 V HN 0.609 nan 8.190 nan 0.000 0.452 40 Y N 0.681 121.041 120.300 0.102 0.000 2.145 40 Y HA -0.201 4.335 4.550 -0.022 0.000 0.286 40 Y C 2.713 178.626 175.900 0.022 0.000 1.145 40 Y CA 1.706 59.819 58.100 0.022 0.000 1.148 40 Y CB -0.773 37.655 38.460 -0.054 0.000 0.981 40 Y HN 0.108 nan 8.280 nan 0.000 0.507 41 R N -0.053 120.591 120.500 0.240 0.000 2.091 41 R HA -0.252 4.074 4.340 -0.023 0.000 0.238 41 R C 2.334 178.728 176.300 0.157 0.000 1.136 41 R CA 1.928 58.147 56.100 0.199 0.000 0.959 41 R CB -0.244 30.180 30.300 0.207 0.000 0.856 41 R HN 0.267 nan 8.270 nan 0.000 0.437 42 Q N -0.486 119.395 119.800 0.135 0.000 2.049 42 Q HA -0.044 4.282 4.340 -0.023 0.000 0.198 42 Q C 1.772 177.853 176.000 0.135 0.000 0.971 42 Q CA 1.833 57.707 55.803 0.119 0.000 0.833 42 Q CB 0.086 28.861 28.738 0.062 0.000 0.896 42 Q HN 0.233 nan 8.270 nan 0.000 0.434 43 V N 0.162 120.135 119.914 0.098 0.000 2.878 43 V HA -0.017 4.089 4.120 -0.023 0.000 0.250 43 V C 1.635 177.697 176.094 -0.053 0.000 1.075 43 V CA 0.932 63.271 62.300 0.064 0.000 1.096 43 V CB -0.198 31.672 31.823 0.078 0.000 0.724 43 V HN 0.298 nan 8.190 nan 0.000 0.467 44 L N 0.785 122.035 121.223 0.046 0.000 2.685 44 L HA 0.420 4.746 4.340 -0.023 0.000 0.233 44 L C 1.429 178.390 176.870 0.151 0.000 1.173 44 L CA 0.535 55.415 54.840 0.068 0.000 0.961 44 L CB -0.365 41.699 42.059 0.008 0.000 1.217 44 L HN 0.473 nan 8.230 nan 0.000 0.478 45 G N 0.950 109.813 108.800 0.106 0.000 2.295 45 G HA2 -0.348 3.599 3.960 -0.023 0.000 0.287 45 G HA3 -0.348 3.599 3.960 -0.023 0.000 0.287 45 G C 0.223 175.230 174.900 0.177 0.000 1.055 45 G CA 0.323 45.569 45.100 0.243 0.000 0.922 45 G HN 0.652 nan 8.290 nan 0.000 0.503 46 N N -0.545 118.247 118.700 0.153 0.000 2.671 46 N HA -0.138 4.588 4.740 -0.023 0.000 0.261 46 N C -0.681 174.909 175.510 0.133 0.000 1.053 46 N CA 1.503 54.639 53.050 0.145 0.000 0.732 46 N CB -0.272 38.285 38.487 0.118 0.000 0.887 46 N HN 0.586 nan 8.380 nan 0.000 0.546 47 D N 0.666 121.138 120.400 0.120 0.000 2.358 47 D HA 0.136 4.762 4.640 -0.023 0.000 0.253 47 D C -0.986 175.354 176.300 0.067 0.000 1.288 47 D CA -0.429 53.620 54.000 0.083 0.000 0.950 47 D CB 0.300 41.121 40.800 0.036 0.000 1.197 47 D HN 0.161 nan 8.370 nan 0.000 0.550 48 Y N 4.084 124.380 120.300 -0.007 0.000 2.544 48 Y HA 0.069 4.606 4.550 -0.022 0.000 0.330 48 Y C 0.894 176.757 175.900 -0.062 0.000 1.136 48 Y CA 0.048 58.135 58.100 -0.023 0.000 1.417 48 Y CB 0.378 38.835 38.460 -0.005 0.000 1.229 48 Y HN 0.323 nan 8.280 nan 0.000 0.532 52 S N 0.105 115.777 115.700 -0.047 0.000 2.453 52 S HA -0.015 4.441 4.470 -0.023 0.000 0.231 52 S C 1.498 176.061 174.600 -0.061 0.000 1.005 52 S CA 0.689 58.864 58.200 -0.041 0.000 0.949 52 S CB -0.178 63.002 63.200 -0.033 0.000 0.774 52 S HN 0.338 nan 8.310 nan 0.000 0.510 53 E N 0.989 121.126 120.200 -0.105 0.000 2.371 53 E HA 0.096 4.433 4.350 -0.023 0.000 0.194 53 E C 0.437 176.939 176.600 -0.163 0.000 1.012 53 E CA -0.107 56.210 56.400 -0.138 0.000 0.860 53 E CB 0.080 29.668 29.700 -0.186 0.000 0.811 53 E HN 0.503 nan 8.360 nan 0.000 0.502 54 R N 1.032 121.429 120.500 -0.172 0.000 2.698 54 R HA 0.070 4.397 4.340 -0.023 0.000 0.266 54 R C 0.110 176.441 176.300 0.051 0.000 1.026 54 R CA 0.243 56.278 56.100 -0.108 0.000 1.102 54 R CB 0.386 30.675 30.300 -0.019 0.000 0.978 54 R HN 0.062 nan 8.270 nan 0.000 0.436 55 L N 4.279 125.624 121.223 0.202 0.000 2.556 55 L HA 0.152 4.478 4.340 -0.023 0.000 0.245 55 L C 1.095 178.095 176.870 0.217 0.000 1.174 55 L CA -0.365 54.582 54.840 0.179 0.000 1.117 55 L CB 0.386 42.545 42.059 0.167 0.000 1.409 55 L HN 0.525 nan 8.230 nan 0.000 0.411 56 K N 1.489 121.977 120.400 0.147 0.000 2.063 56 K HA -0.115 4.191 4.320 -0.023 0.000 0.208 56 K C 2.016 178.683 176.600 0.112 0.000 1.048 56 K CA 1.351 57.714 56.287 0.127 0.000 0.928 56 K CB -0.238 32.311 32.500 0.082 0.000 0.713 56 K HN 0.656 nan 8.250 nan 0.000 0.442 57 G N 1.707 110.564 108.800 0.096 0.000 2.491 57 G HA2 -0.315 3.631 3.960 -0.023 0.000 0.218 57 G HA3 -0.315 3.631 3.960 -0.023 0.000 0.218 57 G C 1.770 176.737 174.900 0.111 0.000 1.180 57 G CA 1.739 46.890 45.100 0.084 0.000 0.774 57 G HN 0.401 nan 8.290 nan 0.000 0.562 58 A N 0.815 123.733 122.820 0.163 0.000 1.865 58 A HA -0.086 4.220 4.320 -0.023 0.000 0.217 58 A C 2.177 179.924 177.584 0.273 0.000 1.191 58 A CA 2.090 54.281 52.037 0.256 0.000 0.623 58 A CB -0.578 18.604 19.000 0.303 0.000 0.826 58 A HN 0.493 nan 8.150 nan 0.000 0.444 59 E N -0.460 119.895 120.200 0.259 0.000 2.097 59 E HA -0.215 4.121 4.350 -0.023 0.000 0.196 59 E C 2.330 178.883 176.600 -0.079 0.000 1.000 59 E CA 1.504 57.876 56.400 -0.046 0.000 0.804 59 E CB -0.249 29.472 29.700 0.035 0.000 0.740 59 E HN 0.655 nan 8.360 nan 0.000 0.454 60 S N 0.658 116.367 115.700 0.015 0.000 2.355 60 S HA -0.120 4.336 4.470 -0.023 0.000 0.222 60 S C 2.076 176.685 174.600 0.014 0.000 1.031 60 S CA 0.742 58.952 58.200 0.016 0.000 0.993 60 S CB -0.195 63.028 63.200 0.037 0.000 0.859 60 S HN 0.171 nan 8.310 nan 0.000 0.453 61 L N 0.732 121.973 121.223 0.030 0.000 2.079 61 L HA -0.074 4.253 4.340 -0.023 0.000 0.210 61 L C 2.547 179.424 176.870 0.012 0.000 1.081 61 L CA 1.159 56.021 54.840 0.037 0.000 0.752 61 L CB -0.505 41.590 42.059 0.061 0.000 0.896 61 L HN 0.382 nan 8.230 nan 0.000 0.433 62 L N -0.823 120.363 121.223 -0.061 0.000 2.027 62 L HA -0.181 4.146 4.340 -0.023 0.000 0.206 62 L C 2.455 179.263 176.870 -0.102 0.000 1.074 62 L CA 1.990 56.737 54.840 -0.155 0.000 0.745 62 L CB -0.582 41.211 42.059 -0.442 0.000 0.898 62 L HN 0.132 nan 8.230 nan 0.000 0.433 63 T N -0.041 114.469 114.554 -0.072 0.000 2.803 63 T HA -0.136 4.200 4.350 -0.023 0.000 0.269 63 T C 1.632 176.457 174.700 0.209 0.000 1.052 63 T CA 1.569 63.715 62.100 0.077 0.000 1.136 63 T CB -0.425 68.463 68.868 0.033 0.000 0.864 63 T HN 0.351 nan 8.240 nan 0.000 0.467 64 N N 0.350 119.122 118.700 0.120 0.000 2.300 64 N HA 0.115 4.841 4.740 -0.023 0.000 0.179 64 N C 1.506 177.102 175.510 0.144 0.000 1.016 64 N CA 1.177 54.289 53.050 0.104 0.000 0.876 64 N CB -0.168 38.355 38.487 0.059 0.000 0.979 64 N HN 0.549 nan 8.380 nan 0.000 0.432 65 G N -1.493 107.417 108.800 0.182 0.000 2.154 65 G HA2 -0.220 3.727 3.960 -0.023 0.000 0.186 65 G HA3 -0.220 3.727 3.960 -0.023 0.000 0.186 65 G C 0.950 175.913 174.900 0.105 0.000 1.000 65 G CA 0.446 45.666 45.100 0.200 0.000 0.664 65 G HN 0.281 nan 8.290 nan 0.000 0.513 66 S N -0.360 115.386 115.700 0.076 0.000 2.395 66 S HA 0.306 4.762 4.470 -0.023 0.000 0.225 66 S C 1.269 175.899 174.600 0.051 0.000 1.027 66 S CA 1.150 59.383 58.200 0.055 0.000 0.965 66 S CB -0.051 63.176 63.200 0.047 0.000 0.812 66 S HN 1.156 nan 8.310 nan 0.000 0.482 67 I N -0.490 120.110 120.570 0.049 0.000 2.846 67 I HA 0.673 4.829 4.170 -0.023 0.000 0.307 67 I C -0.199 175.937 176.117 0.031 0.000 1.053 67 I CA -1.118 60.210 61.300 0.048 0.000 1.050 67 I CB 2.160 40.201 38.000 0.068 0.000 1.239 67 I HN 0.058 nan 8.210 nan 0.000 0.439 68 S N 2.919 118.642 115.700 0.038 0.000 2.669 68 S HA 0.342 4.799 4.470 -0.023 0.000 0.270 68 S C 1.021 175.641 174.600 0.033 0.000 1.225 68 S CA -0.616 57.599 58.200 0.025 0.000 0.991 68 S CB 1.791 65.018 63.200 0.045 0.000 0.987 68 S HN 0.582 nan 8.310 nan 0.000 0.552 69 V N 1.640 121.558 119.914 0.006 0.000 2.282 69 V HA -0.230 3.877 4.120 -0.023 0.000 0.249 69 V C 2.925 179.096 176.094 0.129 0.000 1.057 69 V CA 2.557 64.883 62.300 0.044 0.000 1.032 69 V CB -1.169 30.666 31.823 0.020 0.000 0.645 69 V HN 0.985 nan 8.190 nan 0.000 0.447 70 R N 0.016 120.589 120.500 0.122 0.000 2.091 70 R HA -0.197 4.129 4.340 -0.023 0.000 0.238 70 R C 2.235 178.559 176.300 0.041 0.000 1.136 70 R CA 1.880 58.052 56.100 0.120 0.000 0.959 70 R CB -0.222 30.153 30.300 0.125 0.000 0.856 70 R HN 0.520 nan 8.270 nan 0.000 0.437 71 E N -0.067 120.162 120.200 0.048 0.000 2.204 71 E HA -0.187 4.149 4.350 -0.023 0.000 0.194 71 E C 1.662 178.294 176.600 0.054 0.000 0.989 71 E CA 0.789 57.205 56.400 0.026 0.000 0.824 71 E CB -0.359 29.361 29.700 0.033 0.000 0.756 71 E HN 0.369 nan 8.360 nan 0.000 0.477 72 F N 1.396 121.315 119.950 -0.052 0.000 2.146 72 F HA -0.164 4.350 4.527 -0.022 0.000 0.298 72 F C 2.180 177.937 175.800 -0.070 0.000 1.096 72 F CA 0.782 58.742 58.000 -0.068 0.000 1.275 72 F CB -0.171 38.770 39.000 -0.099 0.000 1.008 72 F HN -0.214 nan 8.300 nan 0.000 0.480 73 V N 1.256 121.145 119.914 -0.043 0.000 2.295 73 V HA -0.326 3.781 4.120 -0.023 0.000 0.246 73 V C 2.646 178.623 176.094 -0.195 0.000 1.049 73 V CA 2.334 64.561 62.300 -0.121 0.000 1.024 73 V CB -0.800 31.038 31.823 0.025 0.000 0.648 73 V HN 0.341 nan 8.190 nan 0.000 0.447 74 R N -0.177 120.226 120.500 -0.161 0.000 2.096 74 R HA -0.206 4.121 4.340 -0.023 0.000 0.240 74 R C 2.299 178.482 176.300 -0.194 0.000 1.139 74 R CA 2.333 58.325 56.100 -0.182 0.000 0.952 74 R CB -0.621 29.590 30.300 -0.149 0.000 0.854 74 R HN 0.553 nan 8.270 nan 0.000 0.436 75 T N 0.560 114.995 114.554 -0.199 0.000 2.684 75 T HA -0.119 4.218 4.350 -0.023 0.000 0.267 75 T C 1.870 176.431 174.700 -0.232 0.000 1.036 75 T CA 1.647 63.630 62.100 -0.196 0.000 1.148 75 T CB -0.224 68.524 68.868 -0.199 0.000 0.863 75 T HN 0.083 nan 8.240 nan 0.000 0.436 76 V N 1.728 121.426 119.914 -0.361 0.000 2.343 76 V HA -0.149 3.958 4.120 -0.023 0.000 0.247 76 V C 2.866 178.866 176.094 -0.157 0.000 1.051 76 V CA 1.633 63.783 62.300 -0.250 0.000 1.036 76 V CB -1.187 30.463 31.823 -0.289 0.000 0.654 76 V HN 0.541 nan 8.190 nan 0.000 0.451 77 A N -0.734 121.914 122.820 -0.288 0.000 2.067 77 A HA -0.144 4.163 4.320 -0.023 0.000 0.219 77 A C 2.168 179.467 177.584 -0.474 0.000 1.158 77 A CA 1.389 53.045 52.037 -0.634 0.000 0.661 77 A CB -0.292 18.342 19.000 -0.611 0.000 0.801 77 A HN 0.539 nan 8.150 nan 0.000 0.452 78 K N 0.528 120.827 120.400 -0.169 0.000 2.374 78 K HA 0.081 4.387 4.320 -0.023 0.000 0.196 78 K C 0.511 177.167 176.600 0.094 0.000 1.023 78 K CA 0.386 56.706 56.287 0.055 0.000 1.103 78 K CB 0.258 32.762 32.500 0.005 0.000 0.848 78 K HN 0.587 nan 8.250 nan 0.000 0.528 79 S N 0.307 116.027 115.700 0.035 0.000 2.614 79 S HA 0.124 4.580 4.470 -0.023 0.000 0.265 79 S C 1.068 175.685 174.600 0.027 0.000 1.303 79 S CA -0.658 57.558 58.200 0.026 0.000 1.000 79 S CB 1.355 64.555 63.200 0.001 0.000 0.935 79 S HN 0.004 nan 8.310 nan 0.000 0.551 80 E N -0.059 120.144 120.200 0.005 0.000 2.267 80 E HA -0.101 4.235 4.350 -0.023 0.000 0.197 80 E C 1.603 178.172 176.600 -0.051 0.000 0.998 80 E CA 0.579 56.973 56.400 -0.010 0.000 0.830 80 E CB -0.410 29.300 29.700 0.018 0.000 0.751 80 E HN 0.663 nan 8.360 nan 0.000 0.491 81 L N -0.338 120.856 121.223 -0.049 0.000 2.056 81 L HA -0.169 4.157 4.340 -0.023 0.000 0.207 81 L C 2.244 179.010 176.870 -0.173 0.000 1.078 81 L CA 1.522 56.298 54.840 -0.106 0.000 0.749 81 L CB -0.628 41.376 42.059 -0.092 0.000 0.901 81 L HN 0.111 nan 8.230 nan 0.000 0.433 82 Y N 0.059 120.232 120.300 -0.212 0.000 2.184 82 Y HA -0.194 4.342 4.550 -0.025 0.000 0.290 82 Y C 2.414 178.139 175.900 -0.293 0.000 1.129 82 Y CA 1.711 59.683 58.100 -0.214 0.000 1.144 82 Y CB -0.003 38.459 38.460 0.004 0.000 0.995 82 Y HN 0.087 nan 8.280 nan 0.000 0.513 83 K N 0.144 120.478 120.400 -0.109 0.000 2.057 83 K HA -0.192 4.115 4.320 -0.023 0.000 0.207 83 K C 2.093 178.305 176.600 -0.646 0.000 1.049 83 K CA 1.615 57.588 56.287 -0.523 0.000 0.931 83 K CB -0.182 31.863 32.500 -0.758 0.000 0.714 83 K HN 0.289 nan 8.250 nan 0.000 0.440 84 K N 1.092 121.276 120.400 -0.360 0.000 2.097 84 K HA -0.104 4.203 4.320 -0.023 0.000 0.205 84 K C 1.988 178.418 176.600 -0.283 0.000 1.050 84 K CA 1.199 57.386 56.287 -0.165 0.000 0.938 84 K CB 0.123 32.582 32.500 -0.069 0.000 0.718 84 K HN 0.085 nan 8.250 nan 0.000 0.442 85 K N -0.782 119.298 120.400 -0.534 0.000 2.167 85 K HA -0.032 4.274 4.320 -0.023 0.000 0.203 85 K C 1.234 177.408 176.600 -0.710 0.000 1.052 85 K CA 0.989 56.805 56.287 -0.785 0.000 0.956 85 K CB 0.212 31.895 32.500 -1.361 0.000 0.735 85 K HN 0.082 nan 8.250 nan 0.000 0.451 86 F N -1.318 118.429 119.950 -0.338 0.000 2.819 86 F HA 0.143 4.658 4.527 -0.019 0.000 0.325 86 F C 1.466 177.122 175.800 -0.241 0.000 1.041 86 F CA -0.418 57.396 58.000 -0.310 0.000 1.184 86 F CB -0.077 38.647 39.000 -0.461 0.000 1.019 86 F HN -0.144 nan 8.300 nan 0.000 0.590 87 L N -1.388 119.735 121.223 -0.167 0.000 2.349 87 L HA 0.177 4.504 4.340 -0.023 0.000 0.200 87 L C 1.880 178.661 176.870 -0.148 0.000 1.064 87 L CA 1.665 56.373 54.840 -0.221 0.000 0.821 87 L CB -0.788 40.962 42.059 -0.516 0.000 1.027 87 L HN -0.011 nan 8.230 nan 0.000 0.476 88 Y N -0.162 120.082 120.300 -0.093 0.000 2.314 88 Y HA 0.055 4.599 4.550 -0.009 0.000 0.293 88 Y C 1.224 177.094 175.900 -0.050 0.000 1.129 88 Y CA 0.599 58.657 58.100 -0.069 0.000 1.201 88 Y CB -0.576 37.834 38.460 -0.082 0.000 0.999 88 Y HN 0.298 nan 8.280 nan 0.000 0.541 89 N N 0.544 119.287 118.700 0.073 0.000 2.538 89 N HA 0.109 4.836 4.740 -0.023 0.000 0.291 89 N C -1.108 174.366 175.510 -0.059 0.000 1.323 89 N CA -0.035 53.025 53.050 0.018 0.000 0.934 89 N CB -0.036 38.453 38.487 0.004 0.000 1.255 89 N HN 0.107 nan 8.380 nan 0.000 0.509 90 N N 0.161 118.809 118.700 -0.086 0.000 2.405 90 N HA 0.257 4.984 4.740 -0.023 0.000 0.274 90 N C -0.932 174.476 175.510 -0.170 0.000 1.170 90 N CA -0.559 52.328 53.050 -0.272 0.000 0.848 90 N CB 1.512 39.825 38.487 -0.289 0.000 1.629 90 N HN -0.022 nan 8.380 nan 0.000 0.481 91 F N 0.178 120.141 119.950 0.023 0.000 2.496 91 F HA 0.229 4.743 4.527 -0.023 0.000 0.344 91 F C 2.046 177.840 175.800 -0.009 0.000 1.155 91 F CA -0.662 57.348 58.000 0.017 0.000 1.302 91 F CB 0.421 39.435 39.000 0.023 0.000 1.159 91 F HN 0.440 nan 8.300 nan 0.000 0.595 92 Q N 1.015 120.903 119.800 0.146 0.000 2.181 92 Q HA -0.131 4.195 4.340 -0.023 0.000 0.205 92 Q C 2.023 178.060 176.000 0.061 0.000 0.980 92 Q CA 2.347 58.133 55.803 -0.028 0.000 0.862 92 Q CB -0.722 27.928 28.738 -0.145 0.000 0.905 92 Q HN 0.975 nan 8.270 nan 0.000 0.429 93 T N -0.249 114.422 114.554 0.195 0.000 2.720 93 T HA -0.200 4.136 4.350 -0.023 0.000 0.268 93 T C 1.609 176.408 174.700 0.164 0.000 1.037 93 T CA 1.625 63.850 62.100 0.209 0.000 1.144 93 T CB -0.184 68.838 68.868 0.257 0.000 0.864 93 T HN 0.226 nan 8.240 nan 0.000 0.444 94 R N 0.833 121.410 120.500 0.129 0.000 2.073 94 R HA 0.034 4.360 4.340 -0.023 0.000 0.229 94 R C 2.188 178.439 176.300 -0.082 0.000 1.120 94 R CA 1.185 57.249 56.100 -0.061 0.000 0.967 94 R CB -1.007 29.059 30.300 -0.389 0.000 0.862 94 R HN 0.260 nan 8.270 nan 0.000 0.436 95 V N 0.997 120.869 119.914 -0.070 0.000 2.282 95 V HA -0.291 3.815 4.120 -0.023 0.000 0.249 95 V C 2.315 178.407 176.094 -0.004 0.000 1.057 95 V CA 2.230 64.516 62.300 -0.023 0.000 1.032 95 V CB -0.495 31.334 31.823 0.010 0.000 0.645 95 V HN 0.301 nan 8.190 nan 0.000 0.447 96 I N -0.271 120.325 120.570 0.043 0.000 2.163 96 I HA -0.281 3.876 4.170 -0.023 0.000 0.243 96 I C 2.574 178.752 176.117 0.103 0.000 1.085 96 I CA 1.822 63.190 61.300 0.114 0.000 1.347 96 I CB -0.494 37.644 38.000 0.231 0.000 1.044 96 I HN 0.369 nan 8.210 nan 0.000 0.408 97 E N 0.709 120.942 120.200 0.054 0.000 2.065 97 E HA -0.262 4.074 4.350 -0.023 0.000 0.201 97 E C 2.313 178.843 176.600 -0.117 0.000 1.016 97 E CA 1.523 57.919 56.400 -0.008 0.000 0.818 97 E CB -0.264 29.410 29.700 -0.044 0.000 0.749 97 E HN 0.464 nan 8.360 nan 0.000 0.453 98 L N 1.128 122.222 121.223 -0.216 0.000 2.042 98 L HA -0.223 4.104 4.340 -0.023 0.000 0.210 98 L C 2.144 178.749 176.870 -0.441 0.000 1.076 98 L CA 0.824 55.390 54.840 -0.458 0.000 0.749 98 L CB -0.619 41.163 42.059 -0.460 0.000 0.893 98 L HN 0.168 nan 8.230 nan 0.000 0.432 99 N N -0.364 118.170 118.700 -0.277 0.000 2.069 99 N HA -0.222 4.504 4.740 -0.023 0.000 0.191 99 N C 1.801 176.948 175.510 -0.604 0.000 1.031 99 N CA 1.490 54.236 53.050 -0.507 0.000 0.852 99 N CB -0.639 37.181 38.487 -1.112 0.000 1.018 99 N HN 0.277 nan 8.380 nan 0.000 0.423 100 Y N 1.697 121.713 120.300 -0.473 0.000 2.114 100 Y HA -0.200 4.336 4.550 -0.023 0.000 0.282 100 Y C 2.562 178.302 175.900 -0.266 0.000 1.165 100 Y CA 1.635 59.559 58.100 -0.294 0.000 1.148 100 Y CB -0.183 38.153 38.460 -0.206 0.000 0.972 100 Y HN 0.073 nan 8.280 nan 0.000 0.504 101 K N -0.517 119.794 120.400 -0.149 0.000 2.002 101 K HA -0.211 4.095 4.320 -0.023 0.000 0.209 101 K C 1.728 178.236 176.600 -0.153 0.000 1.048 101 K CA 2.102 58.298 56.287 -0.151 0.000 0.930 101 K CB -0.393 31.957 32.500 -0.250 0.000 0.714 101 K HN 0.483 nan 8.250 nan 0.000 0.438 102 H N 0.066 119.072 119.070 -0.106 0.000 2.326 102 H HA -0.030 4.513 4.556 -0.022 0.000 0.301 102 H C 2.071 177.341 175.328 -0.097 0.000 1.081 102 H CA 1.649 57.651 56.048 -0.077 0.000 1.334 102 H CB 0.125 29.874 29.762 -0.022 0.000 1.385 102 H HN 0.122 nan 8.280 nan 0.000 0.504 103 L N -0.350 120.860 121.223 -0.022 0.000 2.298 103 L HA 0.060 4.387 4.340 -0.023 0.000 0.209 103 L C 1.475 178.388 176.870 0.071 0.000 1.084 103 L CA 0.489 55.330 54.840 0.002 0.000 0.816 103 L CB 0.223 42.230 42.059 -0.087 0.000 0.967 103 L HN 0.231 nan 8.230 nan 0.000 0.460 104 L N -0.662 120.557 121.223 -0.007 0.000 2.664 104 L HA 0.311 4.638 4.340 -0.023 0.000 0.233 104 L C 1.248 178.100 176.870 -0.030 0.000 1.113 104 L CA 0.367 55.256 54.840 0.081 0.000 0.896 104 L CB 0.314 42.402 42.059 0.047 0.000 1.163 104 L HN 0.394 nan 8.230 nan 0.000 0.497 105 G N 1.957 110.656 108.800 -0.169 0.000 2.160 105 G HA2 -0.300 3.647 3.960 -0.023 0.000 0.251 105 G HA3 -0.300 3.647 3.960 -0.023 0.000 0.251 105 G C 0.278 174.637 174.900 -0.902 0.000 1.008 105 G CA 0.840 45.718 45.100 -0.371 0.000 0.724 105 G HN 0.547 nan 8.290 nan 0.000 0.514 106 R N -1.852 118.270 120.500 -0.630 0.000 2.844 106 R HA 0.867 5.193 4.340 -0.023 0.000 0.264 106 R C -0.172 175.941 176.300 -0.311 0.000 1.077 106 R CA -0.413 55.260 56.100 -0.712 0.000 0.953 106 R CB 0.369 30.351 30.300 -0.530 0.000 1.272 106 R HN 1.120 nan 8.270 nan 0.000 0.447 107 A N 0.771 123.420 122.820 -0.285 0.000 2.294 107 A HA 0.689 4.995 4.320 -0.023 0.000 0.330 107 A C -2.407 174.874 177.584 -0.505 0.000 1.133 107 A CA -2.040 49.855 52.037 -0.236 0.000 0.836 107 A CB 0.470 19.410 19.000 -0.101 0.000 1.190 107 A HN 0.542 nan 8.150 nan 0.000 0.492 108 P HA 0.106 nan 4.420 nan 0.000 0.266 108 P C -0.033 177.014 177.300 -0.422 0.000 1.195 108 P CA 0.148 62.784 63.100 -0.773 0.000 0.768 108 P CB 0.127 31.488 31.700 -0.566 0.000 0.838 109 F N 0.265 120.091 119.950 -0.207 0.000 2.293 109 F HA 0.002 4.516 4.527 -0.022 0.000 0.297 109 F C 1.509 177.261 175.800 -0.080 0.000 1.089 109 F CA 0.919 58.855 58.000 -0.108 0.000 1.377 109 F CB -0.392 38.562 39.000 -0.078 0.000 1.051 109 F HN 0.273 nan 8.300 nan 0.000 0.511 110 S N -1.833 113.916 115.700 0.083 0.000 2.596 110 S HA 0.227 4.684 4.470 -0.023 0.000 0.270 110 S C 0.635 175.252 174.600 0.028 0.000 1.155 110 S CA -0.680 57.555 58.200 0.060 0.000 0.827 110 S CB 1.740 64.986 63.200 0.077 0.000 1.130 110 S HN 0.165 nan 8.310 nan 0.000 0.467 111 E N 0.665 120.888 120.200 0.039 0.000 2.118 111 E HA -0.248 4.089 4.350 -0.023 0.000 0.195 111 E C 0.680 177.323 176.600 0.073 0.000 0.992 111 E CA 1.726 58.155 56.400 0.048 0.000 0.804 111 E CB -0.300 29.426 29.700 0.043 0.000 0.741 111 E HN 0.692 nan 8.360 nan 0.000 0.458 112 D N 0.860 121.303 120.400 0.071 0.000 2.116 112 D HA -0.193 4.433 4.640 -0.023 0.000 0.193 112 D C 1.827 178.208 176.300 0.136 0.000 0.998 112 D CA 1.231 55.284 54.000 0.089 0.000 0.836 112 D CB -0.164 40.674 40.800 0.064 0.000 0.951 112 D HN 0.394 nan 8.370 nan 0.000 0.449 113 E N 0.137 120.411 120.200 0.124 0.000 2.077 113 E HA -0.122 4.215 4.350 -0.023 0.000 0.193 113 E C 2.344 179.168 176.600 0.374 0.000 0.989 113 E CA 0.563 57.086 56.400 0.205 0.000 0.800 113 E CB 0.126 29.866 29.700 0.068 0.000 0.746 113 E HN 0.115 nan 8.360 nan 0.000 0.452 114 V N 1.419 121.473 119.914 0.234 0.000 2.307 114 V HA -0.246 3.861 4.120 -0.023 0.000 0.245 114 V C 2.287 178.538 176.094 0.262 0.000 1.045 114 V CA 1.412 63.873 62.300 0.268 0.000 1.024 114 V CB -0.348 31.562 31.823 0.146 0.000 0.651 114 V HN 0.237 nan 8.190 nan 0.000 0.449 115 I N -0.582 120.103 120.570 0.192 0.000 2.194 115 I HA -0.318 3.838 4.170 -0.023 0.000 0.246 115 I C 2.305 178.515 176.117 0.154 0.000 1.093 115 I CA 2.130 63.521 61.300 0.151 0.000 1.355 115 I CB -0.398 37.675 38.000 0.120 0.000 1.046 115 I HN 0.370 nan 8.210 nan 0.000 0.413 116 F N 1.306 121.280 119.950 0.041 0.000 2.043 116 F HA -0.350 4.164 4.527 -0.022 0.000 0.297 116 F C 2.736 178.485 175.800 -0.084 0.000 1.121 116 F CA 2.046 60.011 58.000 -0.059 0.000 1.199 116 F CB -0.496 38.413 39.000 -0.151 0.000 0.968 116 F HN 0.132 nan 8.300 nan 0.000 0.478 117 H N -0.019 119.092 119.070 0.069 0.000 2.389 117 H HA -0.125 4.417 4.556 -0.023 0.000 0.299 117 H C 2.549 177.873 175.328 -0.006 0.000 1.081 117 H CA 1.333 57.347 56.048 -0.057 0.000 1.345 117 H CB -0.600 29.278 29.762 0.194 0.000 1.393 117 H HN 0.294 nan 8.280 nan 0.000 0.520 118 L N 1.552 122.882 121.223 0.178 0.000 1.997 118 L HA -0.226 4.101 4.340 -0.023 0.000 0.216 118 L C 1.566 178.506 176.870 0.117 0.000 1.074 118 L CA 1.985 56.922 54.840 0.161 0.000 0.763 118 L CB -0.698 41.444 42.059 0.139 0.000 0.890 118 L HN 0.203 nan 8.230 nan 0.000 0.434 119 D N -0.693 119.702 120.400 -0.008 0.000 2.149 119 D HA -0.153 4.473 4.640 -0.023 0.000 0.201 119 D C 2.128 178.356 176.300 -0.121 0.000 0.972 119 D CA 0.682 54.650 54.000 -0.054 0.000 0.835 119 D CB -0.055 40.694 40.800 -0.084 0.000 0.966 119 D HN 0.234 nan 8.370 nan 0.000 0.476 120 L N 0.215 121.277 121.223 -0.268 0.000 2.046 120 L HA -0.191 4.136 4.340 -0.023 0.000 0.208 120 L C 2.247 179.068 176.870 -0.081 0.000 1.077 120 L CA 1.569 56.237 54.840 -0.287 0.000 0.747 120 L CB -0.929 40.821 42.059 -0.515 0.000 0.896 120 L HN 0.071 nan 8.230 nan 0.000 0.432 121 Y N 0.044 120.297 120.300 -0.078 0.000 2.242 121 Y HA -0.189 4.346 4.550 -0.025 0.000 0.291 121 Y C 2.330 178.247 175.900 0.028 0.000 1.137 121 Y CA 1.833 59.944 58.100 0.018 0.000 1.181 121 Y CB -0.039 38.479 38.460 0.097 0.000 0.989 121 Y HN 0.275 nan 8.280 nan 0.000 0.527 122 E N 0.479 120.677 120.200 -0.004 0.000 2.077 122 E HA -0.190 4.146 4.350 -0.023 0.000 0.193 122 E C 1.681 178.198 176.600 -0.139 0.000 0.989 122 E CA 1.354 57.705 56.400 -0.082 0.000 0.800 122 E CB -0.349 29.369 29.700 0.029 0.000 0.746 122 E HN 0.604 nan 8.360 nan 0.000 0.452 123 N N 0.263 118.898 118.700 -0.108 0.000 2.278 123 N HA -0.049 4.677 4.740 -0.023 0.000 0.181 123 N C 1.695 177.144 175.510 -0.103 0.000 1.023 123 N CA 0.767 53.761 53.050 -0.094 0.000 0.862 123 N CB 0.018 38.456 38.487 -0.081 0.000 1.003 123 N HN 0.140 nan 8.380 nan 0.000 0.431 124 Q N 0.064 119.796 119.800 -0.113 0.000 2.352 124 Q HA 0.283 4.610 4.340 -0.023 0.000 0.212 124 Q C 0.675 176.621 176.000 -0.090 0.000 0.888 124 Q CA 0.110 55.859 55.803 -0.090 0.000 0.934 124 Q CB 1.069 29.758 28.738 -0.082 0.000 1.093 124 Q HN 0.319 nan 8.270 nan 0.000 0.523 125 G N 0.922 109.629 108.800 -0.156 0.000 2.712 125 G HA2 -0.290 3.656 3.960 -0.023 0.000 0.683 125 G HA3 -0.290 3.656 3.960 -0.023 0.000 0.683 125 G C -0.016 174.912 174.900 0.048 0.000 1.320 125 G CA -0.202 44.807 45.100 -0.151 0.000 0.847 125 G HN 0.196 nan 8.290 nan 0.000 0.553 126 F N 0.607 120.601 119.950 0.073 0.000 2.102 126 F HA -0.012 4.505 4.527 -0.017 0.000 0.298 126 F C 2.337 178.223 175.800 0.143 0.000 1.105 126 F CA 2.608 60.776 58.000 0.280 0.000 1.239 126 F CB -0.060 39.125 39.000 0.307 0.000 0.991 126 F HN 0.469 nan 8.300 nan 0.000 0.474 127 D N 0.683 121.171 120.400 0.148 0.000 2.104 127 D HA -0.201 4.425 4.640 -0.023 0.000 0.194 127 D C 2.390 178.628 176.300 -0.103 0.000 0.994 127 D CA 1.657 55.650 54.000 -0.012 0.000 0.830 127 D CB -0.773 40.069 40.800 0.071 0.000 0.959 127 D HN 0.402 nan 8.370 nan 0.000 0.452 128 A N 0.688 123.477 122.820 -0.052 0.000 1.902 128 A HA -0.214 4.092 4.320 -0.023 0.000 0.217 128 A C 1.972 179.505 177.584 -0.085 0.000 1.181 128 A CA 2.010 54.009 52.037 -0.064 0.000 0.623 128 A CB -0.642 18.328 19.000 -0.050 0.000 0.818 128 A HN 0.157 nan 8.150 nan 0.000 0.443 129 D N 0.001 120.357 120.400 -0.074 0.000 2.092 129 D HA -0.170 4.456 4.640 -0.023 0.000 0.193 129 D C 1.817 178.079 176.300 -0.063 0.000 0.994 129 D CA 1.506 55.477 54.000 -0.047 0.000 0.828 129 D CB -0.161 40.689 40.800 0.082 0.000 0.963 129 D HN 0.279 nan 8.370 nan 0.000 0.450 130 I N 1.263 121.721 120.570 -0.187 0.000 2.113 130 I HA -0.270 3.886 4.170 -0.023 0.000 0.242 130 I C 1.832 177.914 176.117 -0.059 0.000 1.064 130 I CA 1.511 62.722 61.300 -0.148 0.000 1.320 130 I CB -1.185 36.541 38.000 -0.457 0.000 1.028 130 I HN 0.182 nan 8.210 nan 0.000 0.406 131 D N 0.842 121.172 120.400 -0.116 0.000 2.203 131 D HA -0.167 4.459 4.640 -0.023 0.000 0.199 131 D C 2.332 178.577 176.300 -0.092 0.000 0.997 131 D CA 1.857 55.795 54.000 -0.104 0.000 0.863 131 D CB -0.073 40.674 40.800 -0.088 0.000 0.928 131 D HN 0.470 nan 8.370 nan 0.000 0.458 132 S N -0.318 115.321 115.700 -0.102 0.000 2.383 132 S HA -0.185 4.271 4.470 -0.023 0.000 0.227 132 S C 2.137 176.661 174.600 -0.127 0.000 1.026 132 S CA 0.608 58.742 58.200 -0.109 0.000 0.981 132 S CB -0.804 62.343 63.200 -0.089 0.000 0.818 132 S HN 0.301 nan 8.310 nan 0.000 0.472 133 Y N 1.750 122.021 120.300 -0.048 0.000 2.145 133 Y HA 0.129 4.665 4.550 -0.023 0.000 0.286 133 Y C 2.404 178.249 175.900 -0.092 0.000 1.145 133 Y CA 1.071 59.103 58.100 -0.113 0.000 1.148 133 Y CB -0.519 37.787 38.460 -0.256 0.000 0.981 133 Y HN 0.240 nan 8.280 nan 0.000 0.507 134 I N -0.265 120.252 120.570 -0.088 0.000 2.439 134 I HA -0.208 3.948 4.170 -0.023 0.000 0.251 134 I C 1.176 177.046 176.117 -0.411 0.000 1.139 134 I CA 1.121 62.097 61.300 -0.539 0.000 1.438 134 I CB -0.251 37.444 38.000 -0.507 0.000 1.085 134 I HN 0.193 nan 8.210 nan 0.000 0.427 135 D N 0.773 121.066 120.400 -0.178 0.000 2.355 135 D HA -0.005 4.621 4.640 -0.023 0.000 0.218 135 D C 1.134 177.415 176.300 -0.033 0.000 1.004 135 D CA 0.306 54.246 54.000 -0.099 0.000 0.880 135 D CB 0.018 40.775 40.800 -0.072 0.000 0.911 135 D HN 0.288 nan 8.370 nan 0.000 0.528 136 S N -0.316 115.385 115.700 0.002 0.000 2.579 136 S HA 0.067 4.523 4.470 -0.023 0.000 0.275 136 S C 1.716 176.349 174.600 0.054 0.000 1.345 136 S CA -0.747 57.471 58.200 0.030 0.000 1.031 136 S CB 1.813 65.047 63.200 0.056 0.000 0.892 136 S HN -0.099 nan 8.310 nan 0.000 0.529 137 V N 2.230 122.157 119.914 0.022 0.000 2.332 137 V HA -0.209 3.898 4.120 -0.023 0.000 0.248 137 V C 2.747 178.849 176.094 0.012 0.000 1.055 137 V CA 2.420 64.729 62.300 0.015 0.000 1.038 137 V CB -1.427 30.393 31.823 -0.005 0.000 0.651 137 V HN 1.080 nan 8.190 nan 0.000 0.450 138 E N -0.453 119.754 120.200 0.012 0.000 2.086 138 E HA -0.326 4.011 4.350 -0.023 0.000 0.200 138 E C 2.202 178.753 176.600 -0.082 0.000 1.012 138 E CA 2.195 58.577 56.400 -0.029 0.000 0.812 138 E CB -0.363 29.342 29.700 0.008 0.000 0.743 138 E HN 0.683 nan 8.360 nan 0.000 0.453 139 Y N 0.898 121.143 120.300 -0.092 0.000 2.242 139 Y HA -0.176 4.360 4.550 -0.023 0.000 0.291 139 Y C 2.367 178.219 175.900 -0.080 0.000 1.137 139 Y CA 1.954 60.015 58.100 -0.065 0.000 1.181 139 Y CB -0.368 38.137 38.460 0.076 0.000 0.989 139 Y HN 0.126 nan 8.280 nan 0.000 0.527 140 Q N 0.444 120.380 119.800 0.225 0.000 2.061 140 Q HA -0.183 4.143 4.340 -0.023 0.000 0.204 140 Q C 2.039 178.047 176.000 0.012 0.000 0.984 140 Q CA 2.208 58.098 55.803 0.146 0.000 0.846 140 Q CB -0.168 28.619 28.738 0.082 0.000 0.902 140 Q HN 0.416 nan 8.270 nan 0.000 0.421 141 E N -0.254 119.907 120.200 -0.066 0.000 2.107 141 E HA -0.096 4.241 4.350 -0.023 0.000 0.191 141 E C 1.644 178.119 176.600 -0.208 0.000 0.982 141 E CA 0.763 57.100 56.400 -0.105 0.000 0.809 141 E CB -0.165 29.477 29.700 -0.096 0.000 0.756 141 E HN 0.456 nan 8.360 nan 0.000 0.459 142 N N -0.412 118.020 118.700 -0.447 0.000 2.220 142 N HA -0.028 4.698 4.740 -0.023 0.000 0.182 142 N C 1.454 176.542 175.510 -0.704 0.000 1.023 142 N CA 0.990 53.564 53.050 -0.792 0.000 0.856 142 N CB 0.042 37.631 38.487 -1.497 0.000 0.997 142 N HN 0.143 nan 8.380 nan 0.000 0.429 143 F N -0.286 119.533 119.950 -0.219 0.000 2.667 143 F HA 0.374 4.888 4.527 -0.022 0.000 0.288 143 F C 1.704 177.502 175.800 -0.003 0.000 1.086 143 F CA 0.149 58.041 58.000 -0.179 0.000 1.297 143 F CB -0.712 38.001 39.000 -0.478 0.000 1.059 143 F HN -0.003 nan 8.300 nan 0.000 0.624 144 G N 1.349 110.277 108.800 0.212 0.000 2.578 144 G HA2 -0.292 3.654 3.960 -0.023 0.000 0.275 144 G HA3 -0.292 3.654 3.960 -0.023 0.000 0.275 144 G C 0.906 175.971 174.900 0.276 0.000 1.271 144 G CA 0.527 45.763 45.100 0.228 0.000 0.941 144 G HN 0.201 nan 8.290 nan 0.000 0.564 145 E N 1.090 121.393 120.200 0.171 0.000 2.216 145 E HA -0.022 4.314 4.350 -0.023 0.000 0.192 145 E C 1.792 178.466 176.600 0.122 0.000 0.988 145 E CA 1.212 57.695 56.400 0.138 0.000 0.834 145 E CB -0.093 29.661 29.700 0.089 0.000 0.772 145 E HN 0.528 nan 8.360 nan 0.000 0.479 146 N N -0.117 118.652 118.700 0.115 0.000 2.170 146 N HA 0.175 4.901 4.740 -0.023 0.000 0.222 146 N C 0.188 175.741 175.510 0.072 0.000 1.218 146 N CA 0.056 53.148 53.050 0.070 0.000 0.889 146 N CB 1.751 40.269 38.487 0.051 0.000 1.083 146 N HN 0.082 nan 8.380 nan 0.000 0.520 147 I N 1.335 121.981 120.570 0.126 0.000 2.441 147 I HA 0.285 4.441 4.170 -0.023 0.000 0.295 147 I C -0.086 176.075 176.117 0.074 0.000 0.994 147 I CA -1.065 60.312 61.300 0.128 0.000 1.144 147 I CB 2.540 40.670 38.000 0.217 0.000 1.314 147 I HN -0.346 nan 8.210 nan 0.000 0.445 148 V N 7.059 126.984 119.914 0.018 0.000 2.455 148 V HA 0.174 4.280 4.120 -0.023 0.000 0.273 148 V C -2.111 173.814 176.094 -0.282 0.000 1.045 148 V CA -1.650 60.605 62.300 -0.076 0.000 0.976 148 V CB 0.388 32.198 31.823 -0.021 0.000 0.993 148 V HN 0.577 nan 8.190 nan 0.000 0.475 149 P HA 0.052 nan 4.420 nan 0.000 0.261 149 P C -1.123 175.824 177.300 -0.589 0.000 1.173 149 P CA 0.569 62.746 63.100 -1.539 0.000 0.760 149 P CB -0.020 31.057 31.700 -1.037 0.000 0.783 150 Y N 0.626 120.640 120.300 -0.476 0.000 2.576 150 Y HA 0.531 5.068 4.550 -0.023 0.000 0.346 150 Y C -0.869 175.026 175.900 -0.008 0.000 1.018 150 Y CA -2.029 56.014 58.100 -0.094 0.000 1.050 150 Y CB 0.608 39.081 38.460 0.021 0.000 1.280 150 Y HN 0.239 nan 8.280 nan 0.000 0.474 151 Y N 3.793 124.092 120.300 -0.002 0.000 2.650 151 Y HA 0.271 4.807 4.550 -0.023 0.000 0.342 151 Y C 0.138 175.898 175.900 -0.234 0.000 1.110 151 Y CA -0.150 57.803 58.100 -0.244 0.000 1.438 151 Y CB 0.403 38.613 38.460 -0.417 0.000 1.181 151 Y HN 0.559 nan 8.280 nan 0.000 0.526 152 R N 6.431 126.655 120.500 -0.461 0.000 2.216 152 R HA 0.093 4.419 4.340 -0.023 0.000 0.332 152 R C -0.170 175.984 176.300 -0.244 0.000 1.056 152 R CA -0.206 55.790 56.100 -0.174 0.000 0.901 152 R CB 0.336 30.511 30.300 -0.208 0.000 1.039 152 R HN 0.751 nan 8.270 nan 0.000 0.456 153 F N 0.745 120.785 119.950 0.150 0.000 2.811 153 F HA 0.074 4.587 4.527 -0.022 0.000 0.301 153 F C 0.836 176.701 175.800 0.108 0.000 1.151 153 F CA 0.134 58.239 58.000 0.174 0.000 1.412 153 F CB 0.122 39.245 39.000 0.206 0.000 1.113 153 F HN 0.419 nan 8.300 nan 0.000 0.579 154 N N 0.451 119.272 118.700 0.203 0.000 2.455 154 N HA 0.211 4.938 4.740 -0.023 0.000 0.285 154 N C -1.626 173.939 175.510 0.091 0.000 1.080 154 N CA -0.497 52.641 53.050 0.146 0.000 0.932 154 N CB 1.014 39.591 38.487 0.150 0.000 1.610 154 N HN 0.009 nan 8.380 nan 0.000 0.493 155 N N 0.000 118.752 118.700 0.087 0.000 1.763 155 N HA 0.000 4.726 4.740 -0.023 0.000 0.220 155 N CA 0.000 53.093 53.050 0.071 0.000 0.885 155 N CB 0.000 38.582 38.487 0.159 0.000 1.341 155 N HN 0.000 nan 8.380 nan 0.000 0.667