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 3kxs_1_E DATA FIRST_RESID 1 DATA SEQUENCE MDIDPYKEFG ATVELLSFLP SDFFPSVRDL LDTAAALYRD ALESPEHCSP DATA SEQUENCE HHTALRQAIL CWGDLMTLAT WVGTNLEDPA SRDLVVSYVN TNVGLKFRQL DATA SEQUENCE LWFHISCLTF GRETVLEYLV SFGVWIRTPP AARPPNAPIL STL VARS RESID RESNAME ATOMNAME SS_SHIFT SHIFT RC_SHIFT HM_SHIFT EF_SHIFT SIGMA FORMAT %4d %4s %4s %9.3f %9.3f %9.3f %9.3f %9.3f %9.3f 1 M HA 0.000 nan 4.480 nan 0.000 0.227 1 M C 0.000 176.306 176.300 0.009 0.000 1.140 1 M CA 0.000 55.304 55.300 0.007 0.000 0.988 1 M CB 0.000 32.604 32.600 0.006 0.000 1.302 2 D N 3.843 124.248 120.400 0.008 0.000 2.446 2 D HA 0.603 5.243 4.640 0.000 0.000 0.251 2 D C -1.461 174.844 176.300 0.009 0.000 1.137 2 D CA -0.021 53.984 54.000 0.010 0.000 0.890 2 D CB 0.692 41.498 40.800 0.009 0.000 1.071 2 D HN 0.471 nan 8.370 nan 0.000 0.528 3 I N 2.121 122.696 120.570 0.009 0.000 2.377 3 I HA 0.270 4.440 4.170 0.000 0.000 0.293 3 I C -0.116 176.005 176.117 0.007 0.000 0.987 3 I CA -0.866 60.437 61.300 0.006 0.000 1.185 3 I CB 1.756 39.758 38.000 0.003 0.000 1.341 3 I HN 0.206 nan 8.210 nan 0.000 0.455 4 D N 8.879 129.287 120.400 0.014 0.000 2.392 4 D HA 0.254 4.894 4.640 0.000 0.000 0.228 4 D C -1.698 174.606 176.300 0.008 0.000 1.074 4 D CA -2.259 51.758 54.000 0.028 0.000 0.838 4 D CB 2.110 42.946 40.800 0.060 0.000 1.067 4 D HN 0.221 nan 8.370 nan 0.000 0.511 5 P HA -0.147 nan 4.420 nan 0.000 0.222 5 P C 0.848 178.054 177.300 -0.156 0.000 1.147 5 P CA 0.904 63.902 63.100 -0.169 0.000 0.790 5 P CB 0.077 31.549 31.700 -0.379 0.000 0.780 6 Y N 0.311 120.622 120.300 0.017 0.000 2.457 6 Y HA 0.040 4.590 4.550 0.000 0.000 0.292 6 Y C 2.769 178.757 175.900 0.147 0.000 1.125 6 Y CA 0.711 58.814 58.100 0.004 0.000 1.254 6 Y CB -0.538 37.757 38.460 -0.276 0.000 1.012 6 Y HN -0.092 nan 8.280 nan 0.000 0.555 7 K N 1.526 122.034 120.400 0.180 0.000 2.057 7 K HA -0.225 4.095 4.320 0.000 0.000 0.206 7 K C 1.746 178.365 176.600 0.032 0.000 1.050 7 K CA 1.776 58.124 56.287 0.103 0.000 0.935 7 K CB -0.119 32.411 32.500 0.051 0.000 0.715 7 K HN 0.566 nan 8.250 nan 0.000 0.439 8 E N -0.720 119.428 120.200 -0.087 0.000 2.515 8 E HA -0.156 4.194 4.350 0.000 0.000 0.201 8 E C 0.455 176.757 176.600 -0.496 0.000 1.071 8 E CA 0.757 56.958 56.400 -0.332 0.000 0.880 8 E CB -0.114 29.274 29.700 -0.520 0.000 0.828 8 E HN 0.326 nan 8.360 nan 0.000 0.540 9 F N -0.184 119.837 119.950 0.118 0.000 2.683 9 F HA 0.407 4.934 4.527 0.000 0.000 0.306 9 F C 1.413 177.370 175.800 0.262 0.000 1.102 9 F CA 0.027 58.154 58.000 0.213 0.000 1.244 9 F CB 1.565 40.818 39.000 0.420 0.000 1.029 9 F HN 0.160 nan 8.300 nan 0.000 0.545 10 G N 0.706 109.661 108.800 0.258 0.000 2.159 10 G HA2 -0.084 3.877 3.960 0.000 0.000 0.256 10 G HA3 -0.084 3.877 3.960 0.000 0.000 0.256 10 G C 0.188 175.215 174.900 0.212 0.000 0.977 10 G CA 0.081 45.308 45.100 0.212 0.000 0.652 10 G HN 0.709 nan 8.290 nan 0.000 0.531 11 A N -1.344 121.607 122.820 0.219 0.000 2.548 11 A HA 1.096 5.416 4.320 0.000 0.000 0.262 11 A C 0.274 177.898 177.584 0.066 0.000 1.271 11 A CA 0.616 52.712 52.037 0.098 0.000 0.839 11 A CB 1.330 20.298 19.000 -0.053 0.000 1.381 11 A HN 1.907 nan 8.150 nan 0.000 0.468 12 T N -3.572 110.953 114.554 -0.049 0.000 2.821 12 T HA 0.461 4.811 4.350 0.000 0.000 0.306 12 T C 0.804 175.394 174.700 -0.183 0.000 1.313 12 T CA 0.149 62.241 62.100 -0.013 0.000 1.012 12 T CB 0.636 69.499 68.868 -0.009 0.000 1.298 12 T HN 1.901 nan 8.240 nan 0.000 0.502 13 V N -0.522 119.362 119.914 -0.051 0.000 2.490 13 V HA -0.072 4.048 4.120 0.000 0.000 0.250 13 V C 2.043 177.995 176.094 -0.237 0.000 1.061 13 V CA 2.006 64.220 62.300 -0.145 0.000 1.064 13 V CB -1.226 30.606 31.823 0.015 0.000 0.670 13 V HN 0.854 nan 8.190 nan 0.000 0.461 14 E N 0.664 120.746 120.200 -0.197 0.000 2.051 14 E HA -0.121 4.229 4.350 0.000 0.000 0.192 14 E C 1.913 178.265 176.600 -0.414 0.000 0.991 14 E CA 1.580 57.800 56.400 -0.299 0.000 0.799 14 E CB -0.636 28.938 29.700 -0.210 0.000 0.748 14 E HN 0.558 nan 8.360 nan 0.000 0.449 15 L N 0.173 121.291 121.223 -0.174 0.000 2.012 15 L HA -0.165 4.175 4.340 0.000 0.000 0.210 15 L C 1.956 178.811 176.870 -0.024 0.000 1.073 15 L CA 1.550 56.418 54.840 0.046 0.000 0.748 15 L CB -0.469 41.614 42.059 0.041 0.000 0.891 15 L HN 0.159 nan 8.230 nan 0.000 0.431 16 L N -1.470 119.600 121.223 -0.254 0.000 2.131 16 L HA -0.176 4.164 4.340 0.000 0.000 0.210 16 L C 2.460 179.248 176.870 -0.137 0.000 1.092 16 L CA 1.275 55.983 54.840 -0.221 0.000 0.759 16 L CB -0.498 41.263 42.059 -0.496 0.000 0.903 16 L HN 0.162 nan 8.230 nan 0.000 0.435 17 S N -1.241 114.307 115.700 -0.253 0.000 2.474 17 S HA -0.071 4.399 4.470 0.000 0.000 0.235 17 S C 1.675 176.158 174.600 -0.196 0.000 0.997 17 S CA 0.637 58.694 58.200 -0.239 0.000 0.949 17 S CB -0.281 62.722 63.200 -0.329 0.000 0.766 17 S HN 0.286 nan 8.310 nan 0.000 0.517 18 F N 1.540 121.479 119.950 -0.018 0.000 2.234 18 F HA 0.116 4.643 4.527 0.000 0.000 0.299 18 F C 0.924 176.762 175.800 0.062 0.000 1.087 18 F CA 0.269 58.307 58.000 0.063 0.000 1.340 18 F CB -0.544 38.536 39.000 0.134 0.000 1.031 18 F HN 0.073 nan 8.300 nan 0.000 0.500 19 L N 2.847 124.039 121.223 -0.051 0.000 2.455 19 L HA 0.116 4.456 4.340 0.000 0.000 0.272 19 L C -1.778 174.995 176.870 -0.162 0.000 1.174 19 L CA -1.914 52.633 54.840 -0.488 0.000 0.869 19 L CB -0.118 41.338 42.059 -1.006 0.000 1.130 19 L HN -0.160 nan 8.230 nan 0.000 0.474 20 P HA 0.023 nan 4.420 nan 0.000 0.269 20 P C 0.410 177.744 177.300 0.056 0.000 1.209 20 P CA -0.354 62.763 63.100 0.029 0.000 0.776 20 P CB 0.981 32.725 31.700 0.075 0.000 0.876 21 S N 0.934 116.710 115.700 0.127 0.000 2.419 21 S HA -0.172 4.298 4.470 0.000 0.000 0.233 21 S C 1.176 175.896 174.600 0.200 0.000 1.016 21 S CA 1.249 59.581 58.200 0.221 0.000 0.974 21 S CB -0.989 62.295 63.200 0.142 0.000 0.786 21 S HN 0.632 nan 8.310 nan 0.000 0.492 22 D N -0.014 120.444 120.400 0.098 0.000 2.363 22 D HA -0.061 4.580 4.640 0.000 0.000 0.226 22 D C 1.409 177.696 176.300 -0.020 0.000 1.020 22 D CA 0.092 54.123 54.000 0.052 0.000 0.892 22 D CB -0.404 40.417 40.800 0.035 0.000 0.900 22 D HN 0.523 nan 8.370 nan 0.000 0.531 23 F N 1.291 121.063 119.950 -0.296 0.000 2.234 23 F HA 0.084 4.611 4.527 0.000 0.000 0.299 23 F C 0.292 175.726 175.800 -0.609 0.000 1.087 23 F CA 0.307 57.964 58.000 -0.571 0.000 1.340 23 F CB -0.056 38.352 39.000 -0.985 0.000 1.031 23 F HN -0.288 nan 8.300 nan 0.000 0.500 24 F N 1.963 121.865 119.950 -0.080 0.000 2.396 24 F HA 0.371 4.898 4.527 0.000 0.000 0.343 24 F C -1.737 173.997 175.800 -0.110 0.000 1.104 24 F CA -2.542 55.369 58.000 -0.148 0.000 1.161 24 F CB -0.273 38.697 39.000 -0.050 0.000 1.146 24 F HN -0.194 nan 8.300 nan 0.000 0.522 25 P HA 0.089 nan 4.420 nan 0.000 0.271 25 P C -0.621 176.730 177.300 0.086 0.000 1.244 25 P CA -0.580 62.559 63.100 0.065 0.000 0.793 25 P CB 0.428 32.179 31.700 0.086 0.000 0.984 26 S N -0.468 115.261 115.700 0.048 0.000 2.576 26 S HA 0.026 4.496 4.470 0.000 0.000 0.272 26 S C 1.352 175.947 174.600 -0.008 0.000 1.352 26 S CA -0.582 57.635 58.200 0.027 0.000 1.021 26 S CB -0.083 63.136 63.200 0.032 0.000 0.887 26 S HN 0.199 nan 8.310 nan 0.000 0.542 27 V N 1.773 121.635 119.914 -0.086 0.000 2.407 27 V HA -0.154 3.966 4.120 0.000 0.000 0.248 27 V C 2.969 179.003 176.094 -0.100 0.000 1.055 27 V CA 2.030 64.198 62.300 -0.219 0.000 1.049 27 V CB -1.081 30.365 31.823 -0.627 0.000 0.662 27 V HN 0.901 nan 8.190 nan 0.000 0.455 28 R N 0.505 121.001 120.500 -0.006 0.000 2.073 28 R HA -0.178 4.162 4.340 0.000 0.000 0.234 28 R C 1.913 178.232 176.300 0.031 0.000 1.134 28 R CA 2.103 58.228 56.100 0.042 0.000 0.952 28 R CB -0.713 29.628 30.300 0.068 0.000 0.850 28 R HN 0.497 nan 8.270 nan 0.000 0.433 29 D N 0.624 121.041 120.400 0.028 0.000 2.178 29 D HA -0.108 4.532 4.640 0.000 0.000 0.202 29 D C 2.044 178.367 176.300 0.038 0.000 0.974 29 D CA 0.735 54.754 54.000 0.032 0.000 0.841 29 D CB -0.083 40.736 40.800 0.032 0.000 0.953 29 D HN 0.254 nan 8.370 nan 0.000 0.478 30 L N 0.077 121.324 121.223 0.039 0.000 2.109 30 L HA -0.075 4.265 4.340 0.000 0.000 0.207 30 L C 2.455 179.352 176.870 0.045 0.000 1.086 30 L CA 0.530 55.404 54.840 0.057 0.000 0.760 30 L CB -0.163 41.934 42.059 0.063 0.000 0.910 30 L HN 0.015 nan 8.230 nan 0.000 0.437 31 L N -0.806 120.434 121.223 0.029 0.000 2.072 31 L HA -0.176 4.165 4.340 0.000 0.000 0.205 31 L C 2.202 179.100 176.870 0.048 0.000 1.079 31 L CA 0.833 55.700 54.840 0.046 0.000 0.752 31 L CB -0.581 41.511 42.059 0.055 0.000 0.906 31 L HN 0.247 nan 8.230 nan 0.000 0.436 32 D N -0.251 120.173 120.400 0.039 0.000 2.104 32 D HA -0.168 4.472 4.640 0.000 0.000 0.194 32 D C 2.152 178.462 176.300 0.016 0.000 0.994 32 D CA 1.858 55.875 54.000 0.028 0.000 0.830 32 D CB -0.301 40.512 40.800 0.022 0.000 0.959 32 D HN 0.238 nan 8.370 nan 0.000 0.452 33 T N 0.787 115.353 114.554 0.020 0.000 2.746 33 T HA -0.124 4.226 4.350 0.000 0.000 0.267 33 T C 2.019 176.730 174.700 0.017 0.000 1.039 33 T CA 1.556 63.659 62.100 0.005 0.000 1.142 33 T CB -0.334 68.547 68.868 0.022 0.000 0.866 33 T HN 0.211 nan 8.240 nan 0.000 0.444 34 A N 1.378 124.239 122.820 0.068 0.000 1.933 34 A HA 0.136 4.457 4.320 0.000 0.000 0.218 34 A C 2.613 180.251 177.584 0.090 0.000 1.175 34 A CA 1.845 53.962 52.037 0.132 0.000 0.628 34 A CB -1.025 18.043 19.000 0.113 0.000 0.814 34 A HN 0.521 nan 8.150 nan 0.000 0.444 35 A N -0.149 122.699 122.820 0.046 0.000 1.855 35 A HA 0.222 4.543 4.320 0.000 0.000 0.215 35 A C 2.521 180.093 177.584 -0.020 0.000 1.191 35 A CA 1.941 53.995 52.037 0.028 0.000 0.613 35 A CB -1.113 17.903 19.000 0.027 0.000 0.829 35 A HN 1.084 nan 8.150 nan 0.000 0.442 36 A N -0.701 122.091 122.820 -0.046 0.000 1.972 36 A HA 0.021 4.341 4.320 0.000 0.000 0.219 36 A C 2.090 179.569 177.584 -0.174 0.000 1.169 36 A CA 1.605 53.589 52.037 -0.087 0.000 0.635 36 A CB -0.430 18.524 19.000 -0.077 0.000 0.810 36 A HN 0.479 nan 8.150 nan 0.000 0.446 37 L N -3.667 117.383 121.223 -0.289 0.000 2.388 37 L HA 0.110 4.450 4.340 0.000 0.000 0.209 37 L C 1.298 177.721 176.870 -0.745 0.000 1.061 37 L CA 0.623 55.077 54.840 -0.643 0.000 0.834 37 L CB 0.059 41.486 42.059 -1.053 0.000 1.029 37 L HN 0.451 nan 8.230 nan 0.000 0.473 38 Y N -1.580 118.715 120.300 -0.008 0.000 2.588 38 Y HA 0.259 4.809 4.550 0.000 0.000 0.247 38 Y C 2.029 177.959 175.900 0.050 0.000 1.157 38 Y CA -0.663 57.453 58.100 0.028 0.000 1.215 38 Y CB -0.110 38.355 38.460 0.008 0.000 1.245 38 Y HN -0.060 nan 8.280 nan 0.000 0.534 39 R N 1.144 121.706 120.500 0.103 0.000 2.113 39 R HA -0.219 4.121 4.340 0.000 0.000 0.244 39 R C 0.873 177.225 176.300 0.086 0.000 1.142 39 R CA 2.525 58.676 56.100 0.085 0.000 0.953 39 R CB -0.084 30.240 30.300 0.039 0.000 0.860 39 R HN 0.304 nan 8.270 nan 0.000 0.438 40 D N -0.196 120.247 120.400 0.071 0.000 2.103 40 D HA -0.077 4.563 4.640 0.000 0.000 0.199 40 D C 1.826 178.165 176.300 0.066 0.000 0.978 40 D CA 1.408 55.440 54.000 0.053 0.000 0.829 40 D CB -0.394 40.426 40.800 0.033 0.000 0.981 40 D HN 0.371 nan 8.370 nan 0.000 0.464 41 A N 1.311 124.194 122.820 0.105 0.000 1.873 41 A HA -0.186 4.134 4.320 0.000 0.000 0.218 41 A C 2.452 180.102 177.584 0.109 0.000 1.193 41 A CA 1.232 53.321 52.037 0.086 0.000 0.629 41 A CB -1.019 18.094 19.000 0.189 0.000 0.826 41 A HN 0.216 nan 8.150 nan 0.000 0.447 42 L N -0.864 120.478 121.223 0.199 0.000 2.079 42 L HA -0.217 4.123 4.340 0.000 0.000 0.210 42 L C 2.289 179.215 176.870 0.093 0.000 1.081 42 L CA 1.765 56.708 54.840 0.172 0.000 0.752 42 L CB -0.523 41.634 42.059 0.164 0.000 0.896 42 L HN 0.498 nan 8.230 nan 0.000 0.433 43 E N -0.547 119.695 120.200 0.070 0.000 2.489 43 E HA 0.005 4.355 4.350 0.000 0.000 0.193 43 E C 0.915 177.528 176.600 0.021 0.000 1.057 43 E CA 0.069 56.495 56.400 0.043 0.000 0.866 43 E CB 0.269 29.992 29.700 0.038 0.000 0.916 43 E HN 0.471 nan 8.360 nan 0.000 0.500 44 S N 1.078 116.784 115.700 0.011 0.000 2.655 44 S HA 0.204 4.674 4.470 0.000 0.000 0.265 44 S C -1.563 173.017 174.600 -0.033 0.000 1.240 44 S CA -1.146 57.045 58.200 -0.015 0.000 0.986 44 S CB 0.783 63.967 63.200 -0.027 0.000 0.985 44 S HN -0.130 nan 8.310 nan 0.000 0.562 45 P HA 0.275 nan 4.420 nan 0.000 0.249 45 P C -0.410 176.805 177.300 -0.142 0.000 1.229 45 P CA 0.286 63.339 63.100 -0.078 0.000 0.788 45 P CB 0.086 31.748 31.700 -0.064 0.000 1.072 46 E N -0.416 119.700 120.200 -0.140 0.000 2.248 46 E HA 0.148 4.498 4.350 0.000 0.000 0.272 46 E C 0.894 177.380 176.600 -0.190 0.000 1.008 46 E CA -0.603 55.677 56.400 -0.199 0.000 0.856 46 E CB 0.578 30.200 29.700 -0.130 0.000 1.120 46 E HN 0.254 nan 8.360 nan 0.000 0.397 47 H N 0.507 119.546 119.070 -0.052 0.000 2.353 47 H HA -0.118 4.439 4.556 0.000 0.000 0.300 47 H C 0.900 176.161 175.328 -0.112 0.000 1.090 47 H CA 1.389 57.409 56.048 -0.046 0.000 1.327 47 H CB 0.057 29.808 29.762 -0.019 0.000 1.383 47 H HN 0.610 nan 8.280 nan 0.000 0.508 48 C N -1.040 118.235 119.300 -0.042 0.000 5.885 48 C HA -0.280 4.180 4.460 0.000 0.000 0.328 48 C C 0.943 175.908 174.990 -0.042 0.000 2.433 48 C CA 0.973 59.861 59.018 -0.217 0.000 2.197 48 C CB -1.770 25.497 27.740 -0.788 0.000 3.236 48 C HN 0.810 nan 8.230 nan 0.000 0.260 49 S N -1.547 114.214 115.700 0.102 0.000 2.645 49 S HA 0.544 5.014 4.470 0.000 0.000 0.268 49 S C -2.832 171.895 174.600 0.212 0.000 1.110 49 S CA -0.082 58.252 58.200 0.223 0.000 0.823 49 S CB 1.233 64.658 63.200 0.374 0.000 1.091 49 S HN -0.041 nan 8.310 nan 0.000 0.466 50 P HA 0.041 nan 4.420 nan 0.000 0.221 50 P C 1.197 178.609 177.300 0.186 0.000 1.150 50 P CA 1.023 64.209 63.100 0.143 0.000 0.800 50 P CB -0.155 31.577 31.700 0.054 0.000 0.787 51 H N -1.686 117.506 119.070 0.203 0.000 2.389 51 H HA -0.082 4.474 4.556 0.000 0.000 0.299 51 H C 2.012 177.147 175.328 -0.321 0.000 1.081 51 H CA 1.211 57.121 56.048 -0.230 0.000 1.345 51 H CB -0.538 29.080 29.762 -0.239 0.000 1.393 51 H HN 0.385 nan 8.280 nan 0.000 0.520 52 H N -0.037 119.014 119.070 -0.031 0.000 2.326 52 H HA -0.061 4.495 4.556 0.000 0.000 0.301 52 H C 2.100 177.399 175.328 -0.048 0.000 1.081 52 H CA 1.544 57.559 56.048 -0.055 0.000 1.334 52 H CB -0.030 29.729 29.762 -0.006 0.000 1.385 52 H HN 0.255 nan 8.280 nan 0.000 0.504 53 T N 1.118 115.747 114.554 0.125 0.000 2.665 53 T HA -0.184 4.166 4.350 0.000 0.000 0.268 53 T C 2.322 177.020 174.700 -0.004 0.000 1.035 53 T CA 1.421 63.563 62.100 0.070 0.000 1.151 53 T CB -0.446 68.459 68.868 0.061 0.000 0.862 53 T HN 0.448 nan 8.240 nan 0.000 0.438 54 A N 0.850 123.612 122.820 -0.097 0.000 1.898 54 A HA 0.026 4.346 4.320 0.000 0.000 0.216 54 A C 2.229 179.663 177.584 -0.249 0.000 1.181 54 A CA 1.139 53.048 52.037 -0.213 0.000 0.620 54 A CB -0.719 17.959 19.000 -0.538 0.000 0.819 54 A HN 0.383 nan 8.150 nan 0.000 0.442 55 L N -0.090 120.951 121.223 -0.302 0.000 2.093 55 L HA -0.061 4.279 4.340 0.000 0.000 0.208 55 L C 2.448 179.307 176.870 -0.018 0.000 1.085 55 L CA 1.653 56.394 54.840 -0.164 0.000 0.755 55 L CB -0.648 41.296 42.059 -0.191 0.000 0.904 55 L HN 0.343 nan 8.230 nan 0.000 0.435 56 R N -0.793 119.712 120.500 0.007 0.000 2.083 56 R HA -0.181 4.159 4.340 0.000 0.000 0.237 56 R C 2.120 178.462 176.300 0.070 0.000 1.137 56 R CA 1.721 57.854 56.100 0.055 0.000 0.951 56 R CB -0.496 29.844 30.300 0.066 0.000 0.851 56 R HN 0.505 nan 8.270 nan 0.000 0.434 57 Q N 0.296 120.132 119.800 0.060 0.000 2.119 57 Q HA -0.069 4.271 4.340 0.000 0.000 0.201 57 Q C 2.157 178.247 176.000 0.150 0.000 0.972 57 Q CA 1.572 57.427 55.803 0.087 0.000 0.847 57 Q CB -0.370 28.410 28.738 0.070 0.000 0.903 57 Q HN 0.353 nan 8.270 nan 0.000 0.433 58 A N 1.489 124.404 122.820 0.158 0.000 1.902 58 A HA -0.133 4.188 4.320 0.000 0.000 0.217 58 A C 2.259 180.072 177.584 0.380 0.000 1.181 58 A CA 1.103 53.333 52.037 0.322 0.000 0.623 58 A CB -0.703 18.415 19.000 0.197 0.000 0.818 58 A HN 0.290 nan 8.150 nan 0.000 0.443 59 I N -0.346 120.363 120.570 0.232 0.000 2.163 59 I HA -0.291 3.880 4.170 0.000 0.000 0.243 59 I C 2.398 178.640 176.117 0.207 0.000 1.085 59 I CA 1.359 62.788 61.300 0.214 0.000 1.347 59 I CB -0.394 37.691 38.000 0.142 0.000 1.044 59 I HN 0.291 nan 8.210 nan 0.000 0.408 60 L N -0.331 120.984 121.223 0.154 0.000 2.093 60 L HA -0.247 4.093 4.340 0.000 0.000 0.208 60 L C 2.810 179.739 176.870 0.098 0.000 1.085 60 L CA 0.911 55.816 54.840 0.108 0.000 0.755 60 L CB -0.598 41.510 42.059 0.081 0.000 0.904 60 L HN 0.477 nan 8.230 nan 0.000 0.435 61 C N -0.241 119.148 119.300 0.149 0.000 2.413 61 C HA -0.239 4.221 4.460 0.000 0.000 0.277 61 C C 2.717 177.685 174.990 -0.036 0.000 1.265 61 C CA 0.453 59.535 59.018 0.106 0.000 1.752 61 C CB -1.003 26.899 27.740 0.272 0.000 1.998 61 C HN 0.771 nan 8.230 nan 0.000 0.489 62 W N 1.139 122.314 121.300 -0.208 0.000 2.388 62 W HA 0.046 4.706 4.660 0.000 0.000 0.294 62 W C 2.094 178.504 176.519 -0.182 0.000 1.212 62 W CA 1.229 58.354 57.345 -0.367 0.000 1.271 62 W CB -0.664 28.659 29.460 -0.229 0.000 1.126 62 W HN 0.471 nan 8.180 nan 0.000 0.535 63 G N 0.827 109.589 108.800 -0.064 0.000 2.440 63 G HA2 -0.323 3.637 3.960 0.000 0.000 0.218 63 G HA3 -0.323 3.637 3.960 0.000 0.000 0.218 63 G C 1.149 175.927 174.900 -0.202 0.000 1.154 63 G CA 1.405 46.434 45.100 -0.119 0.000 0.767 63 G HN 0.183 nan 8.290 nan 0.000 0.552 64 D N 0.474 120.774 120.400 -0.167 0.000 2.144 64 D HA -0.048 4.593 4.640 0.000 0.000 0.200 64 D C 2.651 178.802 176.300 -0.249 0.000 0.978 64 D CA 0.488 54.389 54.000 -0.165 0.000 0.833 64 D CB -0.186 40.551 40.800 -0.106 0.000 0.961 64 D HN 0.302 nan 8.370 nan 0.000 0.470 65 L N 0.180 121.170 121.223 -0.389 0.000 2.093 65 L HA -0.131 4.210 4.340 0.000 0.000 0.208 65 L C 2.501 179.041 176.870 -0.550 0.000 1.085 65 L CA 0.707 55.259 54.840 -0.480 0.000 0.755 65 L CB -0.259 41.406 42.059 -0.658 0.000 0.904 65 L HN -0.003 nan 8.230 nan 0.000 0.435 66 M N -0.902 118.258 119.600 -0.734 0.000 2.175 66 M HA -0.139 4.342 4.480 0.000 0.000 0.264 66 M C 2.363 178.516 176.300 -0.245 0.000 1.063 66 M CA 1.705 56.689 55.300 -0.526 0.000 1.119 66 M CB -1.384 30.902 32.600 -0.522 0.000 1.377 66 M HN 0.204 nan 8.290 nan 0.000 0.415 67 T N 1.456 115.890 114.554 -0.200 0.000 2.746 67 T HA -0.120 4.230 4.350 0.000 0.000 0.267 67 T C 1.818 176.504 174.700 -0.024 0.000 1.039 67 T CA 1.204 63.253 62.100 -0.085 0.000 1.142 67 T CB -0.319 68.496 68.868 -0.089 0.000 0.866 67 T HN 0.275 nan 8.240 nan 0.000 0.444 68 L N 1.573 122.753 121.223 -0.073 0.000 2.027 68 L HA 0.186 4.526 4.340 0.000 0.000 0.206 68 L C 2.583 179.502 176.870 0.081 0.000 1.074 68 L CA 1.978 56.817 54.840 -0.000 0.000 0.745 68 L CB -1.166 40.855 42.059 -0.063 0.000 0.898 68 L HN 0.185 nan 8.230 nan 0.000 0.433 69 A N -1.350 121.457 122.820 -0.022 0.000 1.933 69 A HA -0.188 4.133 4.320 0.000 0.000 0.218 69 A C 2.242 179.844 177.584 0.029 0.000 1.175 69 A CA 2.264 54.301 52.037 0.001 0.000 0.628 69 A CB -1.236 17.719 19.000 -0.075 0.000 0.814 69 A HN 0.550 nan 8.150 nan 0.000 0.444 70 T N -1.916 112.650 114.554 0.019 0.000 2.821 70 T HA -0.160 4.190 4.350 0.000 0.000 0.267 70 T C 1.455 176.193 174.700 0.063 0.000 1.046 70 T CA 1.344 63.460 62.100 0.026 0.000 1.139 70 T CB -0.286 68.592 68.868 0.017 0.000 0.871 70 T HN 0.741 nan 8.240 nan 0.000 0.454 71 W N 1.723 122.993 121.300 -0.051 0.000 2.353 71 W HA -0.157 4.503 4.660 -0.000 0.000 0.319 71 W C 2.095 178.596 176.519 -0.030 0.000 1.207 71 W CA 0.717 58.039 57.345 -0.038 0.000 1.291 71 W CB -0.728 28.707 29.460 -0.042 0.000 1.159 71 W HN -0.082 nan 8.180 nan 0.000 0.478 72 V N 1.589 121.638 119.914 0.224 0.000 2.278 72 V HA -0.336 3.784 4.120 0.000 0.000 0.251 72 V C 2.463 178.468 176.094 -0.149 0.000 1.062 72 V CA 2.247 64.550 62.300 0.005 0.000 1.038 72 V CB -1.810 30.092 31.823 0.131 0.000 0.646 72 V HN 0.482 nan 8.190 nan 0.000 0.447 73 G N 0.002 108.756 108.800 -0.077 0.000 2.476 73 G HA2 -0.347 3.614 3.960 0.000 0.000 0.218 73 G HA3 -0.347 3.614 3.960 0.000 0.000 0.218 73 G C 1.742 176.555 174.900 -0.144 0.000 1.164 73 G CA 1.857 46.908 45.100 -0.081 0.000 0.768 73 G HN 0.607 nan 8.290 nan 0.000 0.560 74 T N -1.901 112.531 114.554 -0.204 0.000 3.007 74 T HA 0.004 4.354 4.350 0.000 0.000 0.270 74 T C 1.812 176.323 174.700 -0.315 0.000 1.107 74 T CA 1.202 63.165 62.100 -0.229 0.000 1.118 74 T CB -0.167 68.568 68.868 -0.221 0.000 0.889 74 T HN 0.231 nan 8.240 nan 0.000 0.506 75 N N 0.400 118.826 118.700 -0.457 0.000 2.336 75 N HA 0.157 4.897 4.740 0.000 0.000 0.189 75 N C -0.768 174.578 175.510 -0.273 0.000 1.113 75 N CA -0.025 52.743 53.050 -0.470 0.000 0.858 75 N CB 0.208 38.182 38.487 -0.855 0.000 0.970 75 N HN 0.294 nan 8.380 nan 0.000 0.471 76 L N 1.250 122.355 121.223 -0.197 0.000 2.296 76 L HA 0.243 4.583 4.340 0.000 0.000 0.286 76 L C 1.349 178.162 176.870 -0.096 0.000 1.023 76 L CA -0.090 54.677 54.840 -0.121 0.000 0.812 76 L CB 1.553 43.558 42.059 -0.089 0.000 1.223 76 L HN 0.002 nan 8.230 nan 0.000 0.421 77 E N 0.615 120.769 120.200 -0.077 0.000 2.170 77 E HA -0.074 4.276 4.350 0.000 0.000 0.191 77 E C -0.146 176.428 176.600 -0.044 0.000 0.981 77 E CA 0.410 56.774 56.400 -0.060 0.000 0.830 77 E CB 0.388 30.057 29.700 -0.052 0.000 0.775 77 E HN 0.505 nan 8.360 nan 0.000 0.470 78 D N 1.085 121.462 120.400 -0.039 0.000 2.280 78 D HA 0.035 4.675 4.640 0.000 0.000 0.243 78 D C -1.620 174.666 176.300 -0.023 0.000 1.129 78 D CA -2.659 51.325 54.000 -0.027 0.000 0.848 78 D CB 1.402 42.187 40.800 -0.024 0.000 1.107 78 D HN -0.200 nan 8.370 nan 0.000 0.471 79 P HA -0.132 nan 4.420 nan 0.000 0.219 79 P C 0.962 178.259 177.300 -0.005 0.000 1.146 79 P CA 0.878 63.971 63.100 -0.012 0.000 0.808 79 P CB 0.184 31.879 31.700 -0.008 0.000 0.779 80 A N -0.174 122.643 122.820 -0.005 0.000 1.969 80 A HA -0.088 4.232 4.320 0.000 0.000 0.218 80 A C 2.486 180.070 177.584 0.000 0.000 1.169 80 A CA 1.708 53.746 52.037 0.000 0.000 0.635 80 A CB -1.298 17.702 19.000 -0.000 0.000 0.810 80 A HN 0.148 nan 8.150 nan 0.000 0.445 81 S N -0.497 115.198 115.700 -0.008 0.000 2.357 81 S HA -0.111 4.360 4.470 0.000 0.000 0.221 81 S C 2.096 176.694 174.600 -0.005 0.000 1.031 81 S CA 1.084 59.277 58.200 -0.011 0.000 0.982 81 S CB -0.286 62.901 63.200 -0.023 0.000 0.853 81 S HN 0.605 nan 8.310 nan 0.000 0.458 82 R N 1.233 121.728 120.500 -0.009 0.000 2.096 82 R HA -0.128 4.212 4.340 0.000 0.000 0.240 82 R C 1.718 178.029 176.300 0.019 0.000 1.139 82 R CA 1.690 57.789 56.100 -0.002 0.000 0.952 82 R CB -0.585 29.708 30.300 -0.011 0.000 0.854 82 R HN 0.344 nan 8.270 nan 0.000 0.436 83 D N 0.678 121.090 120.400 0.020 0.000 2.144 83 D HA -0.130 4.510 4.640 0.000 0.000 0.199 83 D C 1.852 178.180 176.300 0.047 0.000 0.984 83 D CA 0.769 54.788 54.000 0.032 0.000 0.834 83 D CB -0.186 40.630 40.800 0.025 0.000 0.955 83 D HN 0.021 nan 8.370 nan 0.000 0.465 84 L N 0.385 121.632 121.223 0.040 0.000 2.017 84 L HA -0.151 4.189 4.340 0.000 0.000 0.208 84 L C 2.355 179.282 176.870 0.095 0.000 1.073 84 L CA 1.163 56.035 54.840 0.054 0.000 0.745 84 L CB -0.428 41.645 42.059 0.024 0.000 0.894 84 L HN -0.093 nan 8.230 nan 0.000 0.432 85 V N -1.529 118.433 119.914 0.080 0.000 2.295 85 V HA -0.292 3.828 4.120 0.000 0.000 0.246 85 V C 2.417 178.611 176.094 0.167 0.000 1.049 85 V CA 1.691 64.067 62.300 0.127 0.000 1.024 85 V CB -0.482 31.386 31.823 0.075 0.000 0.648 85 V HN 0.280 nan 8.190 nan 0.000 0.447 86 V N -0.196 119.783 119.914 0.107 0.000 2.295 86 V HA -0.250 3.870 4.120 0.000 0.000 0.246 86 V C 2.579 178.735 176.094 0.104 0.000 1.049 86 V CA 2.362 64.720 62.300 0.095 0.000 1.024 86 V CB -0.727 31.137 31.823 0.068 0.000 0.648 86 V HN 0.556 nan 8.190 nan 0.000 0.447 87 S N -1.086 114.677 115.700 0.104 0.000 2.383 87 S HA -0.259 4.211 4.470 0.000 0.000 0.229 87 S C 1.855 176.530 174.600 0.125 0.000 1.030 87 S CA 2.092 60.353 58.200 0.102 0.000 1.002 87 S CB -0.487 62.768 63.200 0.092 0.000 0.829 87 S HN 0.720 nan 8.310 nan 0.000 0.467 88 Y N 2.388 122.717 120.300 0.047 0.000 2.145 88 Y HA -0.137 4.413 4.550 0.000 0.000 0.286 88 Y C 2.166 178.107 175.900 0.067 0.000 1.145 88 Y CA 1.035 59.165 58.100 0.050 0.000 1.148 88 Y CB -0.675 37.810 38.460 0.042 0.000 0.981 88 Y HN 0.025 nan 8.280 nan 0.000 0.507 89 V N 1.176 121.079 119.914 -0.018 0.000 2.261 89 V HA -0.337 3.783 4.120 0.000 0.000 0.246 89 V C 2.145 178.223 176.094 -0.026 0.000 1.047 89 V CA 2.227 64.487 62.300 -0.067 0.000 1.015 89 V CB -0.844 31.024 31.823 0.075 0.000 0.642 89 V HN 0.433 nan 8.190 nan 0.000 0.446 90 N N -0.132 118.590 118.700 0.036 0.000 2.205 90 N HA -0.147 4.593 4.740 0.000 0.000 0.186 90 N C 1.760 177.281 175.510 0.018 0.000 1.015 90 N CA 1.907 54.991 53.050 0.057 0.000 0.862 90 N CB -0.383 38.143 38.487 0.065 0.000 0.986 90 N HN 0.429 nan 8.380 nan 0.000 0.429 91 T N -0.364 114.173 114.554 -0.028 0.000 3.060 91 T HA 0.201 4.551 4.350 0.000 0.000 0.249 91 T C 0.725 175.368 174.700 -0.095 0.000 1.079 91 T CA 0.180 62.258 62.100 -0.037 0.000 1.013 91 T CB 0.254 69.115 68.868 -0.012 0.000 0.975 91 T HN 0.247 nan 8.240 nan 0.000 0.518 92 N N -0.156 118.435 118.700 -0.182 0.000 3.039 92 N HA 0.116 4.856 4.740 0.000 0.000 0.188 92 N C 1.715 177.185 175.510 -0.067 0.000 1.310 92 N CA 0.350 53.276 53.050 -0.205 0.000 1.111 92 N CB 0.012 38.208 38.487 -0.484 0.000 1.311 92 N HN -0.017 nan 8.380 nan 0.000 0.490 93 V N -0.084 119.809 119.914 -0.035 0.000 2.407 93 V HA 0.002 4.123 4.120 0.000 0.000 0.248 93 V C 2.132 178.424 176.094 0.330 0.000 1.055 93 V CA 2.057 64.478 62.300 0.201 0.000 1.049 93 V CB -1.613 30.353 31.823 0.238 0.000 0.662 93 V HN 0.465 nan 8.190 nan 0.000 0.455 94 G N 0.583 109.527 108.800 0.240 0.000 2.421 94 G HA2 -0.235 3.725 3.960 0.000 0.000 0.216 94 G HA3 -0.235 3.725 3.960 0.000 0.000 0.216 94 G C 1.537 176.485 174.900 0.080 0.000 1.171 94 G CA 1.202 46.462 45.100 0.266 0.000 0.775 94 G HN 0.469 nan 8.290 nan 0.000 0.543 95 L N 1.004 122.247 121.223 0.034 0.000 2.083 95 L HA 0.070 4.410 4.340 0.000 0.000 0.209 95 L C 2.654 179.460 176.870 -0.107 0.000 1.083 95 L CA 2.425 57.235 54.840 -0.049 0.000 0.752 95 L CB -0.533 41.502 42.059 -0.040 0.000 0.899 95 L HN 0.297 nan 8.230 nan 0.000 0.433 96 K N -1.067 119.326 120.400 -0.012 0.000 2.032 96 K HA -0.251 4.069 4.320 0.000 0.000 0.209 96 K C 2.100 178.624 176.600 -0.127 0.000 1.048 96 K CA 2.149 58.409 56.287 -0.044 0.000 0.927 96 K CB -0.457 32.070 32.500 0.044 0.000 0.712 96 K HN 0.348 nan 8.250 nan 0.000 0.441 97 F N 1.101 120.991 119.950 -0.101 0.000 2.325 97 F HA 0.011 4.538 4.527 0.000 0.000 0.299 97 F C 2.472 178.133 175.800 -0.232 0.000 1.090 97 F CA 0.842 58.742 58.000 -0.166 0.000 1.392 97 F CB 0.055 38.894 39.000 -0.269 0.000 1.053 97 F HN -0.012 nan 8.300 nan 0.000 0.521 98 R N 0.132 120.551 120.500 -0.136 0.000 2.073 98 R HA -0.190 4.150 4.340 0.000 0.000 0.234 98 R C 2.073 178.246 176.300 -0.211 0.000 1.134 98 R CA 1.678 57.690 56.100 -0.147 0.000 0.952 98 R CB -0.693 29.533 30.300 -0.124 0.000 0.850 98 R HN 0.402 nan 8.270 nan 0.000 0.433 99 Q N 0.482 119.977 119.800 -0.508 0.000 2.020 99 Q HA -0.163 4.178 4.340 0.000 0.000 0.202 99 Q C 2.204 178.226 176.000 0.037 0.000 0.982 99 Q CA 1.265 56.707 55.803 -0.603 0.000 0.838 99 Q CB -0.213 28.155 28.738 -0.618 0.000 0.899 99 Q HN 0.162 nan 8.270 nan 0.000 0.423 100 L N 0.493 121.704 121.223 -0.020 0.000 2.056 100 L HA -0.142 4.198 4.340 0.000 0.000 0.207 100 L C 1.907 178.831 176.870 0.091 0.000 1.078 100 L CA 1.525 56.365 54.840 0.001 0.000 0.749 100 L CB -0.265 41.592 42.059 -0.336 0.000 0.901 100 L HN 0.184 nan 8.230 nan 0.000 0.433 101 L N -2.148 119.121 121.223 0.077 0.000 2.005 101 L HA -0.212 4.128 4.340 0.000 0.000 0.207 101 L C 2.389 179.361 176.870 0.170 0.000 1.072 101 L CA 1.650 56.563 54.840 0.121 0.000 0.744 101 L CB -0.904 41.202 42.059 0.077 0.000 0.895 101 L HN 0.503 nan 8.230 nan 0.000 0.433 102 W N 0.721 122.085 121.300 0.106 0.000 2.305 102 W HA -0.352 4.308 4.660 0.000 0.000 0.308 102 W C 2.429 179.072 176.519 0.206 0.000 1.226 102 W CA 1.884 59.349 57.345 0.199 0.000 1.253 102 W CB -0.426 29.272 29.460 0.397 0.000 1.146 102 W HN 0.124 nan 8.180 nan 0.000 0.507 103 F N 0.377 120.327 119.950 0.001 0.000 2.060 103 F HA -0.247 4.280 4.527 0.000 0.000 0.295 103 F C 2.778 178.321 175.800 -0.428 0.000 1.120 103 F CA 2.646 60.463 58.000 -0.305 0.000 1.205 103 F CB -1.089 37.919 39.000 0.013 0.000 0.986 103 F HN -0.127 nan 8.300 nan 0.000 0.470 104 H N 0.304 119.271 119.070 -0.173 0.000 2.387 104 H HA -0.096 4.460 4.556 0.000 0.000 0.299 104 H C 2.485 177.514 175.328 -0.500 0.000 1.090 104 H CA 2.080 57.904 56.048 -0.374 0.000 1.332 104 H CB -0.616 29.030 29.762 -0.193 0.000 1.386 104 H HN 0.358 nan 8.280 nan 0.000 0.516 105 I N 0.372 120.797 120.570 -0.242 0.000 2.252 105 I HA -0.219 3.951 4.170 0.000 0.000 0.245 105 I C 2.393 178.312 176.117 -0.330 0.000 1.102 105 I CA 0.946 62.100 61.300 -0.243 0.000 1.385 105 I CB -0.144 37.810 38.000 -0.075 0.000 1.064 105 I HN 0.063 nan 8.210 nan 0.000 0.414 106 S N -0.111 115.291 115.700 -0.497 0.000 2.382 106 S HA -0.193 4.277 4.470 0.000 0.000 0.228 106 S C 2.157 176.545 174.600 -0.352 0.000 1.027 106 S CA 1.297 59.256 58.200 -0.402 0.000 0.991 106 S CB -0.550 62.183 63.200 -0.778 0.000 0.823 106 S HN 0.488 nan 8.310 nan 0.000 0.469 107 C N 1.478 120.385 119.300 -0.655 0.000 2.429 107 C HA 0.023 4.483 4.460 0.000 0.000 0.277 107 C C 2.503 177.163 174.990 -0.549 0.000 1.262 107 C CA 0.462 59.062 59.018 -0.697 0.000 1.733 107 C CB -1.499 25.495 27.740 -1.244 0.000 2.010 107 C HN 0.542 nan 8.230 nan 0.000 0.483 108 L N -0.140 120.727 121.223 -0.593 0.000 2.093 108 L HA -0.141 4.200 4.340 0.000 0.000 0.208 108 L C 2.679 179.400 176.870 -0.248 0.000 1.085 108 L CA 1.604 56.134 54.840 -0.516 0.000 0.755 108 L CB -0.957 40.520 42.059 -0.970 0.000 0.904 108 L HN 0.372 nan 8.230 nan 0.000 0.435 109 T N -0.750 113.679 114.554 -0.208 0.000 2.770 109 T HA -0.062 4.289 4.350 0.000 0.000 0.258 109 T C 1.462 175.958 174.700 -0.339 0.000 1.039 109 T CA 1.306 63.258 62.100 -0.246 0.000 1.143 109 T CB -0.169 68.444 68.868 -0.425 0.000 0.866 109 T HN 0.131 nan 8.240 nan 0.000 0.428 110 F N 0.961 120.823 119.950 -0.145 0.000 2.698 110 F HA 0.410 4.937 4.527 0.000 0.000 0.295 110 F C 1.510 177.246 175.800 -0.107 0.000 1.124 110 F CA 0.203 58.133 58.000 -0.116 0.000 1.426 110 F CB 0.172 39.091 39.000 -0.134 0.000 1.120 110 F HN 0.329 nan 8.300 nan 0.000 0.583 111 G N 0.713 109.523 108.800 0.017 0.000 2.788 111 G HA2 -0.205 3.755 3.960 0.000 0.000 0.686 111 G HA3 -0.205 3.755 3.960 0.000 0.000 0.686 111 G C 0.316 175.183 174.900 -0.055 0.000 1.147 111 G CA -0.309 44.778 45.100 -0.022 0.000 0.755 111 G HN 0.218 nan 8.290 nan 0.000 0.634 112 R N 0.541 121.008 120.500 -0.056 0.000 2.081 112 R HA -0.108 4.232 4.340 0.000 0.000 0.235 112 R C 2.283 178.613 176.300 0.049 0.000 1.131 112 R CA 2.084 58.171 56.100 -0.021 0.000 0.960 112 R CB -0.186 30.218 30.300 0.173 0.000 0.856 112 R HN 0.676 nan 8.270 nan 0.000 0.436 113 E N -0.148 120.093 120.200 0.069 0.000 2.077 113 E HA -0.139 4.211 4.350 0.000 0.000 0.193 113 E C 1.964 178.606 176.600 0.070 0.000 0.989 113 E CA 1.737 58.184 56.400 0.079 0.000 0.800 113 E CB -0.509 29.232 29.700 0.069 0.000 0.746 113 E HN 0.369 nan 8.360 nan 0.000 0.452 114 T N 1.407 115.992 114.554 0.052 0.000 2.788 114 T HA -0.087 4.263 4.350 0.000 0.000 0.268 114 T C 2.146 176.868 174.700 0.036 0.000 1.044 114 T CA 1.104 63.229 62.100 0.042 0.000 1.139 114 T CB -0.154 68.739 68.868 0.043 0.000 0.867 114 T HN -0.030 nan 8.240 nan 0.000 0.454 115 V N 1.254 121.174 119.914 0.010 0.000 2.379 115 V HA -0.035 4.085 4.120 0.000 0.000 0.245 115 V C 2.435 178.650 176.094 0.201 0.000 1.044 115 V CA 1.243 63.569 62.300 0.044 0.000 1.036 115 V CB -0.561 31.175 31.823 -0.146 0.000 0.664 115 V HN 0.439 nan 8.190 nan 0.000 0.453 116 L N -0.466 120.861 121.223 0.174 0.000 2.046 116 L HA -0.180 4.161 4.340 0.000 0.000 0.208 116 L C 2.584 179.542 176.870 0.146 0.000 1.077 116 L CA 1.652 56.614 54.840 0.203 0.000 0.747 116 L CB -0.668 41.505 42.059 0.190 0.000 0.896 116 L HN 0.373 nan 8.230 nan 0.000 0.432 117 E N -0.431 119.842 120.200 0.121 0.000 2.058 117 E HA -0.295 4.056 4.350 0.000 0.000 0.194 117 E C 2.078 178.735 176.600 0.096 0.000 0.997 117 E CA 1.871 58.326 56.400 0.091 0.000 0.801 117 E CB -0.233 29.517 29.700 0.083 0.000 0.746 117 E HN 0.483 nan 8.360 nan 0.000 0.450 118 Y N 1.262 121.586 120.300 0.040 0.000 2.181 118 Y HA -0.206 4.344 4.550 0.000 0.000 0.288 118 Y C 1.993 177.955 175.900 0.102 0.000 1.146 118 Y CA 1.324 59.452 58.100 0.048 0.000 1.164 118 Y CB -0.126 38.344 38.460 0.015 0.000 0.982 118 Y HN -0.044 nan 8.280 nan 0.000 0.515 119 L N -1.005 120.185 121.223 -0.055 0.000 2.056 119 L HA -0.211 4.129 4.340 0.000 0.000 0.207 119 L C 2.353 179.171 176.870 -0.088 0.000 1.078 119 L CA 1.094 55.883 54.840 -0.084 0.000 0.749 119 L CB -0.725 41.428 42.059 0.157 0.000 0.901 119 L HN 0.151 nan 8.230 nan 0.000 0.433 120 V N -0.922 118.968 119.914 -0.040 0.000 2.295 120 V HA -0.263 3.857 4.120 0.000 0.000 0.246 120 V C 2.582 178.598 176.094 -0.130 0.000 1.049 120 V CA 1.993 64.253 62.300 -0.067 0.000 1.024 120 V CB -0.407 31.404 31.823 -0.020 0.000 0.648 120 V HN 0.368 nan 8.190 nan 0.000 0.447 121 S N -0.281 115.343 115.700 -0.126 0.000 2.370 121 S HA -0.209 4.262 4.470 0.000 0.000 0.226 121 S C 1.788 176.284 174.600 -0.174 0.000 1.033 121 S CA 2.006 60.130 58.200 -0.127 0.000 1.011 121 S CB -0.457 62.692 63.200 -0.085 0.000 0.852 121 S HN 0.610 nan 8.310 nan 0.000 0.457 122 F N 2.309 122.004 119.950 -0.425 0.000 2.206 122 F HA 0.097 4.624 4.527 0.000 0.000 0.298 122 F C 2.271 177.936 175.800 -0.224 0.000 1.090 122 F CA 1.106 58.891 58.000 -0.358 0.000 1.323 122 F CB -0.904 37.696 39.000 -0.666 0.000 1.028 122 F HN 0.215 nan 8.300 nan 0.000 0.492 123 G N 0.061 108.750 108.800 -0.186 0.000 2.442 123 G HA2 -0.273 3.687 3.960 0.000 0.000 0.219 123 G HA3 -0.273 3.687 3.960 0.000 0.000 0.219 123 G C 1.756 176.299 174.900 -0.595 0.000 1.141 123 G CA 1.401 46.114 45.100 -0.646 0.000 0.763 123 G HN 0.485 nan 8.290 nan 0.000 0.554 124 V N -1.587 118.110 119.914 -0.361 0.000 2.488 124 V HA 0.068 4.188 4.120 0.000 0.000 0.246 124 V C 2.129 178.090 176.094 -0.221 0.000 1.046 124 V CA 1.490 63.630 62.300 -0.267 0.000 1.053 124 V CB -0.554 31.171 31.823 -0.163 0.000 0.679 124 V HN 0.454 nan 8.190 nan 0.000 0.458 125 W N 0.971 122.029 121.300 -0.403 0.000 2.322 125 W HA -0.209 4.451 4.660 0.000 0.000 0.326 125 W C 2.180 178.422 176.519 -0.462 0.000 1.224 125 W CA 2.584 59.682 57.345 -0.412 0.000 1.257 125 W CB -0.690 28.481 29.460 -0.482 0.000 1.174 125 W HN 0.291 nan 8.180 nan 0.000 0.460 126 I N 1.700 121.953 120.570 -0.528 0.000 2.381 126 I HA -0.287 3.883 4.170 0.000 0.000 0.255 126 I C 2.492 178.352 176.117 -0.427 0.000 1.140 126 I CA 2.121 63.071 61.300 -0.583 0.000 1.404 126 I CB -0.689 37.099 38.000 -0.353 0.000 1.075 126 I HN 0.214 nan 8.210 nan 0.000 0.433 127 R N -0.554 119.729 120.500 -0.362 0.000 2.334 127 R HA 0.088 4.428 4.340 0.000 0.000 0.216 127 R C 0.029 176.178 176.300 -0.252 0.000 0.905 127 R CA 0.196 56.149 56.100 -0.246 0.000 1.064 127 R CB -0.229 29.950 30.300 -0.201 0.000 1.046 127 R HN 0.230 nan 8.270 nan 0.000 0.508 128 T N 4.619 118.969 114.554 -0.340 0.000 2.832 128 T HA 0.271 4.621 4.350 0.000 0.000 0.296 128 T C -2.507 172.007 174.700 -0.309 0.000 0.968 128 T CA -1.236 60.688 62.100 -0.294 0.000 1.107 128 T CB 1.602 70.280 68.868 -0.316 0.000 0.916 128 T HN 0.202 nan 8.240 nan 0.000 0.517 129 P HA 0.137 nan 4.420 nan 0.000 0.269 129 P C -2.064 175.107 177.300 -0.214 0.000 1.215 129 P CA -1.469 61.517 63.100 -0.191 0.000 0.780 129 P CB 0.189 31.813 31.700 -0.127 0.000 0.898 130 P HA -0.291 nan 4.420 nan 0.000 0.217 130 P C 1.526 178.746 177.300 -0.133 0.000 1.158 130 P CA 2.635 65.624 63.100 -0.185 0.000 0.887 130 P CB -0.452 31.171 31.700 -0.129 0.000 0.792 131 A N -0.296 122.464 122.820 -0.101 0.000 1.859 131 A HA -0.136 4.184 4.320 0.000 0.000 0.218 131 A C 1.758 179.301 177.584 -0.070 0.000 1.209 131 A CA 2.289 54.284 52.037 -0.070 0.000 0.639 131 A CB -1.668 17.297 19.000 -0.059 0.000 0.835 131 A HN 0.308 nan 8.150 nan 0.000 0.450 132 A N -1.589 121.181 122.820 -0.084 0.000 2.529 132 A HA 0.421 4.741 4.320 0.000 0.000 0.243 132 A C 1.016 178.540 177.584 -0.101 0.000 1.781 132 A CA 0.787 52.778 52.037 -0.077 0.000 0.877 132 A CB -0.320 18.631 19.000 -0.082 0.000 1.601 132 A HN 1.623 nan 8.150 nan 0.000 0.674 133 R N -2.100 118.337 120.500 -0.104 0.000 2.233 133 R HA -0.093 4.247 4.340 0.000 0.000 0.355 133 R C -2.656 173.652 176.300 0.015 0.000 1.099 133 R CA 0.389 56.396 56.100 -0.155 0.000 0.867 133 R CB -2.282 27.766 30.300 -0.420 0.000 2.603 133 R HN 0.490 nan 8.270 nan 0.000 0.487 134 P HA -0.068 nan 4.420 nan 0.000 0.273 134 P C -1.984 175.477 177.300 0.268 0.000 1.237 134 P CA -0.604 62.602 63.100 0.178 0.000 0.813 134 P CB 0.264 32.064 31.700 0.166 0.000 0.930 135 P HA 0.019 nan 4.420 nan 0.000 0.226 135 P C -0.266 177.142 177.300 0.180 0.000 1.161 135 P CA 1.183 64.390 63.100 0.178 0.000 0.804 135 P CB 0.094 31.851 31.700 0.094 0.000 0.829 136 N N 0.776 119.531 118.700 0.092 0.000 2.462 136 N HA 0.359 5.099 4.740 0.000 0.000 0.242 136 N C 0.096 175.433 175.510 -0.288 0.000 1.010 136 N CA -0.298 52.718 53.050 -0.056 0.000 0.939 136 N CB 0.615 39.075 38.487 -0.045 0.000 1.127 136 N HN 0.039 nan 8.380 nan 0.000 0.509 137 A N 3.922 126.301 122.820 -0.736 0.000 2.475 137 A HA 0.268 4.588 4.320 0.000 0.000 0.239 137 A C -1.680 175.516 177.584 -0.646 0.000 1.087 137 A CA -0.580 50.504 52.037 -1.587 0.000 0.779 137 A CB -0.523 17.294 19.000 -1.971 0.000 1.036 137 A HN 0.440 nan 8.150 nan 0.000 0.506 138 P HA 0.291 nan 4.420 nan 0.000 0.270 138 P C -0.707 176.654 177.300 0.102 0.000 1.223 138 P CA 0.215 63.261 63.100 -0.090 0.000 0.785 138 P CB 0.426 32.119 31.700 -0.012 0.000 0.923 139 I N 0.863 121.484 120.570 0.084 0.000 2.525 139 I HA 0.261 4.431 4.170 0.000 0.000 0.301 139 I C 0.019 176.102 176.117 -0.056 0.000 0.992 139 I CA -1.078 60.224 61.300 0.004 0.000 1.162 139 I CB 1.607 39.592 38.000 -0.024 0.000 1.332 139 I HN 0.149 nan 8.210 nan 0.000 0.458 140 L N 6.040 127.074 121.223 -0.314 0.000 2.280 140 L HA 0.638 4.978 4.340 0.000 0.000 0.287 140 L C -0.450 176.175 176.870 -0.408 0.000 1.023 140 L CA 0.446 54.956 54.840 -0.551 0.000 0.819 140 L CB 1.056 42.520 42.059 -0.992 0.000 1.212 140 L HN 0.606 nan 8.230 nan 0.000 0.420 141 S N 1.631 117.172 115.700 -0.265 0.000 2.570 141 S HA 0.441 4.911 4.470 0.000 0.000 0.270 141 S C 0.806 175.534 174.600 0.215 0.000 1.149 141 S CA 0.117 58.341 58.200 0.039 0.000 0.837 141 S CB 1.334 64.555 63.200 0.036 0.000 1.124 141 S HN 0.827 nan 8.310 nan 0.000 0.465 142 T N 1.466 116.223 114.554 0.338 0.000 2.995 142 T HA 0.312 4.662 4.350 0.000 0.000 0.269 142 T C 0.871 175.637 174.700 0.110 0.000 1.091 142 T CA 0.990 63.224 62.100 0.223 0.000 1.128 142 T CB -0.685 68.245 68.868 0.103 0.000 0.891 142 T HN 1.205 nan 8.240 nan 0.000 0.492 143 L N 0.000 121.275 121.223 0.087 0.000 2.949 143 L HA 0.000 4.340 4.340 0.000 0.000 0.249 143 L CA 0.000 54.870 54.840 0.051 0.000 0.813 143 L CB 0.000 42.086 42.059 0.045 0.000 0.961 143 L HN 0.000 nan 8.230 nan 0.000 0.502