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 2f0h_1_A DATA FIRST_RESID 7 DATA SEQUENCE LHKEPATLIK AIDGDTVKLM YKGQPMTFRL LLVDTPETKH PKKGVEKYGP DATA SEQUENCE EASAFTKKML ENAKKIEVEF DKGQRTDKYG RGLAYIYADG KMVNEALVRQ DATA SEQUENCE GLAKVAYVYK PNNTHEQHLR KSEAQAKKEK LNIWS VARS RESID RESNAME ATOMNAME SS_SHIFT SHIFT RC_SHIFT HM_SHIFT EF_SHIFT SIGMA FORMAT %4d %4s %4s %9.3f %9.3f %9.3f %9.3f %9.3f %9.3f 7 L HA 0.000 nan 4.340 nan 0.000 0.249 7 L C 0.000 176.990 176.870 0.200 0.000 1.165 7 L CA 0.000 54.934 54.840 0.157 0.000 0.813 7 L CB 0.000 42.118 42.059 0.099 0.000 0.961 8 H N 0.597 119.726 119.070 0.098 0.000 2.961 8 H HA 0.657 5.203 4.556 -0.017 0.000 0.371 8 H C -1.515 173.861 175.328 0.079 0.000 1.190 8 H CA -1.000 55.088 56.048 0.067 0.000 1.138 8 H CB 1.933 31.735 29.762 0.068 0.000 1.816 8 H HN 0.492 nan 8.280 nan 0.000 0.551 9 K N 1.302 121.720 120.400 0.031 0.000 2.098 9 K HA 0.423 4.733 4.320 -0.017 0.000 0.258 9 K C -0.498 176.143 176.600 0.069 0.000 0.973 9 K CA -0.637 55.626 56.287 -0.039 0.000 0.898 9 K CB 1.633 34.059 32.500 -0.125 0.000 1.057 9 K HN 0.566 nan 8.250 nan 0.000 0.447 10 E N 1.575 121.813 120.200 0.064 0.000 2.317 10 E HA 0.311 4.651 4.350 -0.017 0.000 0.270 10 E C -2.607 174.066 176.600 0.121 0.000 0.885 10 E CA -2.250 54.248 56.400 0.164 0.000 0.760 10 E CB 2.219 32.115 29.700 0.327 0.000 1.227 10 E HN 0.322 nan 8.360 nan 0.000 0.434 11 P HA 0.322 nan 4.420 nan 0.000 0.282 11 P C -1.459 175.909 177.300 0.114 0.000 1.249 11 P CA -0.295 62.853 63.100 0.079 0.000 0.806 11 P CB 1.411 33.144 31.700 0.055 0.000 0.984 12 A N 1.944 124.805 122.820 0.069 0.000 2.527 12 A HA 0.789 5.099 4.320 -0.017 0.000 0.293 12 A C -0.882 176.724 177.584 0.038 0.000 1.117 12 A CA -0.480 51.603 52.037 0.076 0.000 0.723 12 A CB 1.223 20.222 19.000 -0.002 0.000 1.313 12 A HN 0.410 nan 8.150 nan 0.000 0.411 13 T N 1.320 115.904 114.554 0.049 0.000 2.848 13 T HA 0.477 4.816 4.350 -0.017 0.000 0.285 13 T C -0.452 174.268 174.700 0.033 0.000 0.995 13 T CA -0.301 61.819 62.100 0.034 0.000 0.970 13 T CB 1.044 69.935 68.868 0.038 0.000 0.976 13 T HN 0.706 nan 8.240 nan 0.000 0.441 14 L N 3.975 125.209 121.223 0.018 0.000 2.461 14 L HA 0.377 4.707 4.340 -0.017 0.000 0.272 14 L C 0.398 177.287 176.870 0.033 0.000 1.197 14 L CA 0.687 55.539 54.840 0.020 0.000 0.836 14 L CB 0.072 42.135 42.059 0.008 0.000 1.105 14 L HN 0.776 nan 8.230 nan 0.000 0.477 15 I N 1.508 122.103 120.570 0.042 0.000 3.570 15 I HA 0.230 4.389 4.170 -0.017 0.000 0.270 15 I C 0.088 176.225 176.117 0.034 0.000 1.162 15 I CA -0.145 61.181 61.300 0.043 0.000 1.413 15 I CB 0.251 38.286 38.000 0.059 0.000 1.437 15 I HN 0.564 nan 8.210 nan 0.000 0.457 16 K N 1.268 121.691 120.400 0.038 0.000 2.570 16 K HA 0.582 4.892 4.320 -0.017 0.000 0.256 16 K C -1.609 175.011 176.600 0.033 0.000 0.939 16 K CA -0.547 55.758 56.287 0.031 0.000 0.833 16 K CB 2.005 34.523 32.500 0.029 0.000 1.318 16 K HN 0.042 nan 8.250 nan 0.000 0.433 17 A N 4.754 127.589 122.820 0.026 0.000 2.366 17 A HA 0.414 4.724 4.320 -0.017 0.000 0.272 17 A C 0.518 178.118 177.584 0.027 0.000 1.135 17 A CA -0.446 51.608 52.037 0.028 0.000 0.804 17 A CB -0.012 19.002 19.000 0.024 0.000 1.064 17 A HN 0.826 nan 8.150 nan 0.000 0.499 18 I N 0.393 120.981 120.570 0.030 0.000 3.790 18 I HA 0.149 4.309 4.170 -0.017 0.000 0.305 18 I C 0.507 176.636 176.117 0.020 0.000 1.253 18 I CA 0.571 61.884 61.300 0.022 0.000 1.355 18 I CB 0.422 38.433 38.000 0.019 0.000 1.137 18 I HN 0.728 nan 8.210 nan 0.000 0.435 19 D N -1.212 119.204 120.400 0.027 0.000 2.692 19 D HA 0.114 4.744 4.640 -0.017 0.000 0.290 19 D C 0.436 176.758 176.300 0.037 0.000 1.281 19 D CA 0.065 54.081 54.000 0.027 0.000 0.804 19 D CB 1.481 42.292 40.800 0.019 0.000 1.331 19 D HN -0.008 nan 8.370 nan 0.000 0.432 20 G N 0.228 109.051 108.800 0.039 0.000 2.432 20 G HA2 -0.207 3.743 3.960 -0.017 0.000 0.219 20 G HA3 -0.207 3.743 3.960 -0.017 0.000 0.219 20 G C 0.827 175.752 174.900 0.043 0.000 1.135 20 G CA 1.693 46.822 45.100 0.048 0.000 0.767 20 G HN 0.608 nan 8.290 nan 0.000 0.550 21 D N -1.488 118.932 120.400 0.033 0.000 2.433 21 D HA 0.129 4.759 4.640 -0.017 0.000 0.211 21 D C 0.389 176.713 176.300 0.039 0.000 1.114 21 D CA 0.030 54.050 54.000 0.033 0.000 0.837 21 D CB 0.032 40.849 40.800 0.029 0.000 0.984 21 D HN 0.033 nan 8.370 nan 0.000 0.505 22 T N 0.600 115.178 114.554 0.039 0.000 2.841 22 T HA 0.591 4.931 4.350 -0.017 0.000 0.285 22 T C -0.511 174.223 174.700 0.056 0.000 0.991 22 T CA -0.690 61.438 62.100 0.047 0.000 0.966 22 T CB 2.146 71.029 68.868 0.025 0.000 0.962 22 T HN 0.130 nan 8.240 nan 0.000 0.438 23 V N 0.516 120.482 119.914 0.086 0.000 3.007 23 V HA 0.708 4.818 4.120 -0.017 0.000 0.311 23 V C -0.917 175.257 176.094 0.132 0.000 1.120 23 V CA -1.184 61.166 62.300 0.084 0.000 0.980 23 V CB 2.234 34.091 31.823 0.057 0.000 1.033 23 V HN 0.714 nan 8.190 nan 0.000 0.429 24 K N 2.843 123.307 120.400 0.106 0.000 2.240 24 K HA 0.756 5.066 4.320 -0.017 0.000 0.271 24 K C -1.370 175.313 176.600 0.138 0.000 1.018 24 K CA -0.540 55.828 56.287 0.134 0.000 0.874 24 K CB 1.322 33.875 32.500 0.088 0.000 1.098 24 K HN 0.741 nan 8.250 nan 0.000 0.458 25 L N 2.820 124.173 121.223 0.217 0.000 2.333 25 L HA 0.503 4.833 4.340 -0.017 0.000 0.263 25 L C -0.455 176.548 176.870 0.222 0.000 1.014 25 L CA -1.343 53.599 54.840 0.170 0.000 0.820 25 L CB 1.691 43.795 42.059 0.074 0.000 1.352 25 L HN 0.477 nan 8.230 nan 0.000 0.421 26 M N 2.484 122.184 119.600 0.167 0.000 2.108 26 M HA 0.276 4.746 4.480 -0.017 0.000 0.347 26 M C -1.361 175.085 176.300 0.243 0.000 1.326 26 M CA -0.080 55.323 55.300 0.172 0.000 1.126 26 M CB -0.081 32.580 32.600 0.101 0.000 1.606 26 M HN 0.353 nan 8.290 nan 0.000 0.462 27 Y N 4.600 125.001 120.300 0.168 0.000 2.361 27 Y HA 0.405 4.945 4.550 -0.016 0.000 0.337 27 Y C -0.291 175.706 175.900 0.162 0.000 0.965 27 Y CA -0.962 57.252 58.100 0.190 0.000 1.091 27 Y CB 1.094 39.767 38.460 0.355 0.000 1.182 27 Y HN 0.753 nan 8.280 nan 0.000 0.450 28 K N 5.157 125.254 120.400 -0.506 0.000 3.777 28 K HA -0.243 4.067 4.320 -0.017 0.000 0.276 28 K C 0.935 177.461 176.600 -0.123 0.000 0.877 28 K CA 1.066 57.145 56.287 -0.347 0.000 0.724 28 K CB -1.762 30.469 32.500 -0.448 0.000 1.589 28 K HN 1.376 nan 8.250 nan 0.000 0.444 29 G N -0.474 108.299 108.800 -0.045 0.000 2.189 29 G HA2 -0.339 3.610 3.960 -0.017 0.000 0.267 29 G HA3 -0.339 3.610 3.960 -0.017 0.000 0.267 29 G C -0.139 174.778 174.900 0.028 0.000 0.975 29 G CA 0.773 45.871 45.100 -0.002 0.000 0.644 29 G HN 0.430 nan 8.290 nan 0.000 0.537 30 Q N 0.083 119.918 119.800 0.058 0.000 2.356 30 Q HA 0.592 4.922 4.340 -0.017 0.000 0.270 30 Q C -2.566 173.511 176.000 0.129 0.000 1.058 30 Q CA -2.123 53.730 55.803 0.084 0.000 0.802 30 Q CB 2.440 31.230 28.738 0.087 0.000 1.303 30 Q HN 0.139 nan 8.270 nan 0.000 0.444 31 P HA 0.189 nan 4.420 nan 0.000 0.268 31 P C -1.024 176.355 177.300 0.132 0.000 1.204 31 P CA 0.058 63.230 63.100 0.118 0.000 0.768 31 P CB 0.496 32.243 31.700 0.079 0.000 0.842 32 M N 1.780 121.485 119.600 0.175 0.000 2.421 32 M HA 0.309 4.779 4.480 -0.017 0.000 0.287 32 M C -1.094 175.266 176.300 0.100 0.000 1.183 32 M CA -0.296 55.067 55.300 0.105 0.000 0.916 32 M CB 2.058 34.719 32.600 0.101 0.000 1.701 32 M HN 0.078 nan 8.290 nan 0.000 0.470 33 T N 4.005 118.548 114.554 -0.019 0.000 2.817 33 T HA 0.517 4.857 4.350 -0.017 0.000 0.293 33 T C -1.162 173.483 174.700 -0.093 0.000 0.964 33 T CA 0.216 62.325 62.100 0.014 0.000 1.085 33 T CB 0.065 68.932 68.868 -0.001 0.000 0.921 33 T HN 0.341 nan 8.240 nan 0.000 0.502 34 F N 2.047 121.995 119.950 -0.004 0.000 2.508 34 F HA 0.625 5.141 4.527 -0.018 0.000 0.325 34 F C 0.399 176.184 175.800 -0.025 0.000 1.090 34 F CA -1.197 56.785 58.000 -0.030 0.000 0.945 34 F CB 1.728 40.681 39.000 -0.078 0.000 1.156 34 F HN 0.280 nan 8.300 nan 0.000 0.463 35 R N 3.264 123.846 120.500 0.136 0.000 2.338 35 R HA 0.544 4.874 4.340 -0.017 0.000 0.317 35 R C -1.604 174.736 176.300 0.067 0.000 0.968 35 R CA -0.424 55.724 56.100 0.080 0.000 0.849 35 R CB 0.645 30.976 30.300 0.052 0.000 1.128 35 R HN 0.708 nan 8.270 nan 0.000 0.448 36 L N 5.878 127.125 121.223 0.041 0.000 2.418 36 L HA 0.200 4.529 4.340 -0.017 0.000 0.274 36 L C 0.334 177.193 176.870 -0.018 0.000 1.135 36 L CA -0.286 54.555 54.840 0.002 0.000 0.870 36 L CB 0.333 42.400 42.059 0.013 0.000 1.154 36 L HN 0.542 nan 8.230 nan 0.000 0.462 37 L N 5.414 126.570 121.223 -0.113 0.000 2.485 37 L HA -0.035 4.295 4.340 -0.017 0.000 0.275 37 L C 1.104 177.967 176.870 -0.011 0.000 1.207 37 L CA 0.188 54.934 54.840 -0.156 0.000 0.855 37 L CB 0.387 42.105 42.059 -0.568 0.000 1.114 37 L HN 0.688 nan 8.230 nan 0.000 0.485 38 L N 1.825 123.077 121.223 0.049 0.000 4.884 38 L HA -0.199 4.131 4.340 -0.017 0.000 0.430 38 L C -0.184 176.739 176.870 0.088 0.000 1.087 38 L CA 0.411 55.309 54.840 0.096 0.000 1.033 38 L CB -2.009 40.153 42.059 0.172 0.000 2.030 38 L HN 0.560 nan 8.230 nan 0.000 0.762 39 V N -4.050 115.907 119.914 0.072 0.000 2.823 39 V HA 0.839 4.949 4.120 -0.017 0.000 0.312 39 V C -0.608 175.516 176.094 0.051 0.000 1.072 39 V CA -0.655 61.680 62.300 0.058 0.000 0.937 39 V CB 2.717 34.567 31.823 0.044 0.000 1.013 39 V HN 0.063 nan 8.190 nan 0.000 0.430 40 D N 2.870 123.294 120.400 0.040 0.000 2.453 40 D HA 0.572 5.201 4.640 -0.017 0.000 0.238 40 D C 0.207 176.506 176.300 -0.002 0.000 1.088 40 D CA 0.107 54.124 54.000 0.029 0.000 0.854 40 D CB 1.826 42.648 40.800 0.038 0.000 1.076 40 D HN 1.036 nan 8.370 nan 0.000 0.533 41 T N -0.437 114.114 114.554 -0.005 0.000 2.934 41 T HA 0.672 5.012 4.350 -0.017 0.000 0.283 41 T C -2.503 172.188 174.700 -0.016 0.000 1.005 41 T CA -2.191 59.894 62.100 -0.025 0.000 1.041 41 T CB 1.506 70.364 68.868 -0.017 0.000 1.042 41 T HN -0.085 nan 8.240 nan 0.000 0.505 42 P HA 0.192 nan 4.420 nan 0.000 0.267 42 P C -0.150 177.153 177.300 0.005 0.000 1.200 42 P CA -0.207 62.889 63.100 -0.008 0.000 0.772 42 P CB 0.344 32.051 31.700 0.012 0.000 0.855 43 E N 0.876 121.079 120.200 0.005 0.000 2.354 43 E HA 0.105 4.445 4.350 -0.017 0.000 0.269 43 E C 1.069 177.678 176.600 0.015 0.000 1.036 43 E CA 0.278 56.688 56.400 0.016 0.000 0.876 43 E CB 0.661 30.374 29.700 0.023 0.000 1.009 43 E HN 0.494 nan 8.360 nan 0.000 0.416 44 T N -0.557 114.009 114.554 0.019 0.000 2.999 44 T HA 0.138 4.478 4.350 -0.017 0.000 0.247 44 T C 1.095 175.807 174.700 0.020 0.000 1.012 44 T CA -0.001 62.107 62.100 0.015 0.000 1.048 44 T CB 0.395 69.271 68.868 0.012 0.000 1.020 44 T HN 0.068 nan 8.240 nan 0.000 0.478 45 K N 0.784 121.199 120.400 0.026 0.000 2.401 45 K HA 0.052 4.362 4.320 -0.017 0.000 0.176 45 K C 0.534 177.177 176.600 0.071 0.000 1.109 45 K CA -0.027 56.275 56.287 0.025 0.000 1.146 45 K CB -1.025 31.475 32.500 0.000 0.000 1.600 45 K HN 0.370 nan 8.250 nan 0.000 0.474 46 H N 2.885 121.937 119.070 -0.029 0.000 2.972 46 H HA -0.107 4.439 4.556 -0.016 0.000 0.245 46 H C -1.791 173.524 175.328 -0.022 0.000 0.753 46 H CA 0.021 56.052 56.048 -0.029 0.000 1.475 46 H CB 0.144 29.887 29.762 -0.031 0.000 1.257 46 H HN 0.210 nan 8.280 nan 0.000 0.497 47 P HA -0.024 nan 4.420 nan 0.000 0.249 47 P C 1.280 178.700 177.300 0.201 0.000 1.241 47 P CA 0.406 63.616 63.100 0.184 0.000 0.781 47 P CB 0.110 31.863 31.700 0.088 0.000 1.088 48 K N 1.141 121.722 120.400 0.302 0.000 2.089 48 K HA -0.187 4.122 4.320 -0.017 0.000 0.210 48 K C 1.832 178.399 176.600 -0.055 0.000 1.048 48 K CA 1.841 58.073 56.287 -0.092 0.000 0.926 48 K CB 0.204 32.299 32.500 -0.676 0.000 0.714 48 K HN 0.197 nan 8.250 nan 0.000 0.448 49 K N -3.593 116.787 120.400 -0.034 0.000 2.735 49 K HA 0.248 4.557 4.320 -0.017 0.000 0.197 49 K C 1.182 177.780 176.600 -0.003 0.000 1.468 49 K CA 0.830 57.102 56.287 -0.026 0.000 1.109 49 K CB 1.028 33.499 32.500 -0.047 0.000 1.732 49 K HN 0.273 nan 8.250 nan 0.000 0.541 50 G N 1.020 109.825 108.800 0.009 0.000 1.930 50 G HA2 -0.003 3.947 3.960 -0.017 0.000 0.054 50 G HA3 -0.003 3.947 3.960 -0.017 0.000 0.054 50 G C -1.492 173.413 174.900 0.008 0.000 0.902 50 G CA -0.178 44.931 45.100 0.014 0.000 1.168 50 G HN 0.036 nan 8.290 nan 0.000 0.383 51 V N 3.385 123.295 119.914 -0.007 0.000 2.277 51 V HA 0.395 4.505 4.120 -0.017 0.000 0.269 51 V C 0.291 176.369 176.094 -0.027 0.000 1.036 51 V CA -0.465 61.827 62.300 -0.013 0.000 0.821 51 V CB 0.486 32.298 31.823 -0.018 0.000 1.052 51 V HN 0.592 nan 8.190 nan 0.000 0.462 52 E N 3.844 124.030 120.200 -0.023 0.000 2.409 52 E HA 0.185 4.525 4.350 -0.017 0.000 0.257 52 E C -0.375 176.195 176.600 -0.051 0.000 1.150 52 E CA -0.649 55.730 56.400 -0.034 0.000 0.942 52 E CB 0.829 30.514 29.700 -0.025 0.000 0.979 52 E HN 0.576 nan 8.360 nan 0.000 0.447 53 K N 1.175 121.528 120.400 -0.077 0.000 2.379 53 K HA 0.061 4.371 4.320 -0.017 0.000 0.284 53 K C -0.863 175.684 176.600 -0.088 0.000 1.044 53 K CA -0.183 55.997 56.287 -0.179 0.000 0.974 53 K CB 0.047 32.409 32.500 -0.231 0.000 0.962 53 K HN 0.565 nan 8.250 nan 0.000 0.474 54 Y N 0.411 120.673 120.300 -0.062 0.000 4.936 54 Y HA -0.264 4.281 4.550 -0.008 0.000 0.266 54 Y C 1.665 177.530 175.900 -0.057 0.000 0.909 54 Y CA 1.018 59.076 58.100 -0.070 0.000 1.828 54 Y CB -2.051 36.342 38.460 -0.112 0.000 1.283 54 Y HN 0.937 nan 8.280 nan 0.000 0.511 55 G N 0.185 109.016 108.800 0.052 0.000 2.459 55 G HA2 -0.192 3.758 3.960 -0.017 0.000 0.217 55 G HA3 -0.192 3.758 3.960 -0.017 0.000 0.217 55 G C -0.524 174.397 174.900 0.035 0.000 1.183 55 G CA 1.646 46.764 45.100 0.031 0.000 0.776 55 G HN 0.395 nan 8.290 nan 0.000 0.552 56 P HA 0.028 nan 4.420 nan 0.000 0.218 56 P C 1.396 178.729 177.300 0.055 0.000 1.149 56 P CA 1.143 64.259 63.100 0.026 0.000 0.817 56 P CB 0.115 31.817 31.700 0.004 0.000 0.785 57 E N -0.303 119.944 120.200 0.079 0.000 2.072 57 E HA -0.086 4.253 4.350 -0.017 0.000 0.191 57 E C 2.154 178.830 176.600 0.126 0.000 0.985 57 E CA 1.389 57.862 56.400 0.121 0.000 0.801 57 E CB -1.014 28.801 29.700 0.192 0.000 0.750 57 E HN 0.109 nan 8.360 nan 0.000 0.452 58 A N 0.580 123.454 122.820 0.089 0.000 1.930 58 A HA -0.173 4.137 4.320 -0.017 0.000 0.217 58 A C 2.264 179.913 177.584 0.108 0.000 1.175 58 A CA 1.803 53.878 52.037 0.062 0.000 0.627 58 A CB -0.623 18.383 19.000 0.010 0.000 0.815 58 A HN 0.304 nan 8.150 nan 0.000 0.443 59 S N 0.652 116.401 115.700 0.082 0.000 2.383 59 S HA 0.021 4.480 4.470 -0.017 0.000 0.227 59 S C 2.134 176.788 174.600 0.090 0.000 1.026 59 S CA 1.115 59.359 58.200 0.075 0.000 0.981 59 S CB -0.654 62.575 63.200 0.048 0.000 0.818 59 S HN 0.805 nan 8.310 nan 0.000 0.472 60 A N 1.230 124.109 122.820 0.098 0.000 1.930 60 A HA 0.086 4.396 4.320 -0.017 0.000 0.217 60 A C 1.897 179.545 177.584 0.106 0.000 1.175 60 A CA 1.138 53.225 52.037 0.083 0.000 0.627 60 A CB -0.953 18.092 19.000 0.075 0.000 0.815 60 A HN 0.482 nan 8.150 nan 0.000 0.443 61 F N 1.137 121.092 119.950 0.009 0.000 2.095 61 F HA -0.182 4.335 4.527 -0.016 0.000 0.298 61 F C 2.562 178.362 175.800 -0.001 0.000 1.104 61 F CA 2.352 60.354 58.000 0.004 0.000 1.232 61 F CB -0.417 38.584 39.000 0.001 0.000 0.987 61 F HN 0.206 nan 8.300 nan 0.000 0.475 62 T N 0.350 115.056 114.554 0.254 0.000 2.746 62 T HA -0.249 4.091 4.350 -0.017 0.000 0.267 62 T C 1.907 176.624 174.700 0.029 0.000 1.039 62 T CA 1.732 63.916 62.100 0.141 0.000 1.142 62 T CB -0.338 68.606 68.868 0.127 0.000 0.866 62 T HN 0.254 nan 8.240 nan 0.000 0.444 63 K N 0.799 121.215 120.400 0.026 0.000 2.020 63 K HA -0.203 4.107 4.320 -0.017 0.000 0.212 63 K C 2.186 178.763 176.600 -0.039 0.000 1.050 63 K CA 1.436 57.722 56.287 -0.001 0.000 0.929 63 K CB -0.011 32.495 32.500 0.010 0.000 0.714 63 K HN -0.032 nan 8.250 nan 0.000 0.443 64 K N 0.739 121.096 120.400 -0.072 0.000 2.002 64 K HA -0.110 4.200 4.320 -0.017 0.000 0.209 64 K C 2.052 178.566 176.600 -0.144 0.000 1.048 64 K CA 1.909 58.130 56.287 -0.110 0.000 0.930 64 K CB -0.465 31.948 32.500 -0.146 0.000 0.714 64 K HN 0.311 nan 8.250 nan 0.000 0.438 65 M N -0.012 119.453 119.600 -0.224 0.000 2.144 65 M HA -0.183 4.287 4.480 -0.017 0.000 0.260 65 M C 1.599 177.839 176.300 -0.100 0.000 1.067 65 M CA 1.581 56.757 55.300 -0.207 0.000 1.095 65 M CB -0.016 32.428 32.600 -0.260 0.000 1.365 65 M HN 0.079 nan 8.290 nan 0.000 0.406 66 L N -0.853 120.329 121.223 -0.068 0.000 2.131 66 L HA -0.108 4.222 4.340 -0.017 0.000 0.206 66 L C 2.148 178.998 176.870 -0.033 0.000 1.087 66 L CA 1.066 55.882 54.840 -0.039 0.000 0.767 66 L CB -0.554 41.491 42.059 -0.024 0.000 0.917 66 L HN 0.291 nan 8.230 nan 0.000 0.441 67 E N 0.391 120.569 120.200 -0.037 0.000 2.204 67 E HA -0.155 4.185 4.350 -0.017 0.000 0.194 67 E C 1.209 177.791 176.600 -0.030 0.000 0.989 67 E CA 0.900 57.284 56.400 -0.027 0.000 0.824 67 E CB 0.040 29.726 29.700 -0.024 0.000 0.756 67 E HN 0.528 nan 8.360 nan 0.000 0.477 68 N N -0.160 118.514 118.700 -0.043 0.000 2.322 68 N HA 0.127 4.857 4.740 -0.017 0.000 0.194 68 N C -0.445 175.046 175.510 -0.032 0.000 1.126 68 N CA -0.432 52.594 53.050 -0.040 0.000 0.845 68 N CB 0.780 39.235 38.487 -0.054 0.000 0.976 68 N HN -0.012 nan 8.380 nan 0.000 0.475 69 A N 0.901 123.704 122.820 -0.028 0.000 2.302 69 A HA 0.240 4.550 4.320 -0.017 0.000 0.285 69 A C 0.989 178.567 177.584 -0.010 0.000 1.105 69 A CA -0.509 51.517 52.037 -0.018 0.000 0.816 69 A CB 0.806 19.797 19.000 -0.015 0.000 1.067 69 A HN 0.129 nan 8.150 nan 0.000 0.489 70 K N 0.710 121.106 120.400 -0.006 0.000 2.044 70 K HA 0.014 4.323 4.320 -0.017 0.000 0.204 70 K C -0.252 176.349 176.600 0.002 0.000 1.049 70 K CA 1.021 57.306 56.287 -0.002 0.000 0.945 70 K CB -0.120 32.379 32.500 -0.002 0.000 0.724 70 K HN 0.618 nan 8.250 nan 0.000 0.440 71 K N 1.139 121.541 120.400 0.004 0.000 2.397 71 K HA 0.445 4.755 4.320 -0.017 0.000 0.253 71 K C -0.918 175.690 176.600 0.013 0.000 0.932 71 K CA -0.359 55.933 56.287 0.008 0.000 0.795 71 K CB 2.451 34.956 32.500 0.008 0.000 1.159 71 K HN -0.082 nan 8.250 nan 0.000 0.424 72 I N 2.032 122.608 120.570 0.010 0.000 2.412 72 I HA 0.299 4.458 4.170 -0.017 0.000 0.296 72 I C -0.371 175.752 176.117 0.010 0.000 0.987 72 I CA -0.545 60.760 61.300 0.008 0.000 1.180 72 I CB 1.737 39.727 38.000 -0.016 0.000 1.340 72 I HN 0.527 nan 8.210 nan 0.000 0.455 73 E N 4.368 124.585 120.200 0.028 0.000 2.293 73 E HA 0.526 4.866 4.350 -0.017 0.000 0.270 73 E C -1.347 175.257 176.600 0.006 0.000 0.879 73 E CA -0.882 55.530 56.400 0.021 0.000 0.756 73 E CB 3.050 32.759 29.700 0.015 0.000 1.208 73 E HN 0.410 nan 8.360 nan 0.000 0.428 74 V N -0.498 119.350 119.914 -0.110 0.000 2.435 74 V HA 0.541 4.651 4.120 -0.017 0.000 0.290 74 V C -0.317 175.656 176.094 -0.201 0.000 1.030 74 V CA -0.637 61.487 62.300 -0.293 0.000 0.881 74 V CB 1.558 32.946 31.823 -0.726 0.000 0.983 74 V HN 0.736 nan 8.190 nan 0.000 0.445 75 E N 3.616 123.760 120.200 -0.093 0.000 2.145 75 E HA 0.490 4.830 4.350 -0.017 0.000 0.262 75 E C -1.334 175.251 176.600 -0.025 0.000 0.883 75 E CA -0.668 55.762 56.400 0.050 0.000 0.748 75 E CB 1.208 31.168 29.700 0.434 0.000 1.140 75 E HN 0.730 nan 8.360 nan 0.000 0.417 76 F N 2.305 122.279 119.950 0.041 0.000 2.389 76 F HA 0.121 4.638 4.527 -0.017 0.000 0.337 76 F C 1.282 177.133 175.800 0.084 0.000 1.112 76 F CA -0.095 57.925 58.000 0.034 0.000 1.192 76 F CB 0.781 39.782 39.000 0.001 0.000 1.185 76 F HN 0.482 nan 8.300 nan 0.000 0.552 77 D N 1.039 121.601 120.400 0.270 0.000 2.507 77 D HA 0.165 4.795 4.640 -0.017 0.000 0.280 77 D C 0.776 177.172 176.300 0.159 0.000 1.219 77 D CA -0.176 53.952 54.000 0.215 0.000 1.085 77 D CB 0.970 41.870 40.800 0.166 0.000 1.134 77 D HN 0.411 nan 8.370 nan 0.000 0.583 78 K N -0.679 119.788 120.400 0.112 0.000 2.365 78 K HA 0.155 4.465 4.320 -0.017 0.000 0.197 78 K C 1.138 177.774 176.600 0.061 0.000 1.042 78 K CA 0.220 56.555 56.287 0.081 0.000 0.987 78 K CB 0.223 32.761 32.500 0.063 0.000 0.779 78 K HN 0.317 nan 8.250 nan 0.000 0.484 79 G N 1.174 110.012 108.800 0.063 0.000 2.714 79 G HA2 0.005 3.955 3.960 -0.017 0.000 0.197 79 G HA3 0.005 3.955 3.960 -0.017 0.000 0.197 79 G C -0.522 174.392 174.900 0.023 0.000 1.449 79 G CA -0.473 44.653 45.100 0.044 0.000 1.065 79 G HN 0.111 nan 8.290 nan 0.000 0.575 80 Q N -0.113 119.693 119.800 0.011 0.000 2.421 80 Q HA 0.193 4.523 4.340 -0.017 0.000 0.255 80 Q C 0.166 176.161 176.000 -0.008 0.000 1.013 80 Q CA 0.058 55.851 55.803 -0.017 0.000 0.895 80 Q CB 1.279 30.002 28.738 -0.026 0.000 1.271 80 Q HN 0.589 nan 8.270 nan 0.000 0.460 81 R N 0.459 120.920 120.500 -0.065 0.000 2.362 81 R HA 0.113 4.443 4.340 -0.017 0.000 0.227 81 R C 0.350 176.658 176.300 0.014 0.000 0.905 81 R CA 0.668 56.731 56.100 -0.062 0.000 1.067 81 R CB 0.598 30.594 30.300 -0.507 0.000 1.078 81 R HN 0.864 nan 8.270 nan 0.000 0.516 82 T N -0.678 113.858 114.554 -0.030 0.000 2.903 82 T HA 0.281 4.621 4.350 -0.017 0.000 0.299 82 T C -0.936 173.745 174.700 -0.031 0.000 1.093 82 T CA -1.069 61.011 62.100 -0.034 0.000 1.002 82 T CB 2.455 71.284 68.868 -0.065 0.000 1.127 82 T HN 0.034 nan 8.240 nan 0.000 0.488 83 D N 0.946 121.335 120.400 -0.019 0.000 2.529 83 D HA 0.257 4.887 4.640 -0.017 0.000 0.273 83 D C 1.321 177.584 176.300 -0.062 0.000 1.197 83 D CA -0.948 53.039 54.000 -0.021 0.000 1.070 83 D CB 0.772 41.597 40.800 0.042 0.000 1.134 83 D HN 0.754 nan 8.370 nan 0.000 0.590 84 K N -0.700 119.614 120.400 -0.143 0.000 2.442 84 K HA -0.141 4.169 4.320 -0.017 0.000 0.198 84 K C 0.625 177.003 176.600 -0.370 0.000 1.042 84 K CA 0.849 56.967 56.287 -0.280 0.000 0.958 84 K CB -0.429 31.836 32.500 -0.392 0.000 0.766 84 K HN 0.488 nan 8.250 nan 0.000 0.474 85 Y N 0.442 120.718 120.300 -0.041 0.000 2.466 85 Y HA 0.203 4.744 4.550 -0.016 0.000 0.272 85 Y C 1.427 177.301 175.900 -0.045 0.000 1.169 85 Y CA 0.354 58.432 58.100 -0.037 0.000 1.285 85 Y CB 0.921 39.363 38.460 -0.031 0.000 1.078 85 Y HN 0.379 nan 8.280 nan 0.000 0.523 86 G N 0.787 109.610 108.800 0.038 0.000 2.157 86 G HA2 -0.264 3.686 3.960 -0.017 0.000 0.239 86 G HA3 -0.264 3.686 3.960 -0.017 0.000 0.239 86 G C 0.150 175.029 174.900 -0.036 0.000 0.982 86 G CA -0.525 44.571 45.100 -0.006 0.000 0.650 86 G HN 0.293 nan 8.290 nan 0.000 0.527 87 R N 0.518 121.009 120.500 -0.015 0.000 2.390 87 R HA 0.498 4.827 4.340 -0.017 0.000 0.291 87 R C 1.117 177.315 176.300 -0.170 0.000 1.070 87 R CA 0.063 56.106 56.100 -0.094 0.000 1.014 87 R CB 0.895 31.182 30.300 -0.022 0.000 1.007 87 R HN 0.292 nan 8.270 nan 0.000 0.466 88 G N 2.846 111.383 108.800 -0.439 0.000 2.432 88 G HA2 0.172 4.121 3.960 -0.017 0.000 0.239 88 G HA3 0.172 4.121 3.960 -0.017 0.000 0.239 88 G C -0.258 174.601 174.900 -0.069 0.000 1.291 88 G CA -0.480 44.368 45.100 -0.420 0.000 0.863 88 G HN 0.386 nan 8.290 nan 0.000 0.560 89 L N 2.005 123.312 121.223 0.140 0.000 2.276 89 L HA 0.653 4.983 4.340 -0.017 0.000 0.286 89 L C 0.465 177.371 176.870 0.059 0.000 1.024 89 L CA -0.353 54.545 54.840 0.097 0.000 0.826 89 L CB 1.191 43.289 42.059 0.064 0.000 1.211 89 L HN 0.716 nan 8.230 nan 0.000 0.422 90 A N 2.650 125.429 122.820 -0.068 0.000 2.588 90 A HA 0.757 5.067 4.320 -0.017 0.000 0.290 90 A C -1.931 175.451 177.584 -0.338 0.000 1.136 90 A CA -0.508 51.367 52.037 -0.269 0.000 0.681 90 A CB 1.085 19.840 19.000 -0.409 0.000 1.282 90 A HN 0.423 nan 8.150 nan 0.000 0.421 91 Y N 0.827 121.089 120.300 -0.064 0.000 2.341 91 Y HA 0.519 5.058 4.550 -0.018 0.000 0.340 91 Y C 0.206 175.987 175.900 -0.199 0.000 0.997 91 Y CA -0.720 57.326 58.100 -0.090 0.000 1.149 91 Y CB 0.932 39.424 38.460 0.054 0.000 1.171 91 Y HN 0.308 nan 8.280 nan 0.000 0.494 92 I N 4.503 124.982 120.570 -0.153 0.000 2.359 92 I HA 0.231 4.391 4.170 -0.017 0.000 0.294 92 I C -0.729 175.234 176.117 -0.257 0.000 0.987 92 I CA -1.466 59.733 61.300 -0.168 0.000 1.225 92 I CB 0.655 38.560 38.000 -0.160 0.000 1.366 92 I HN 0.540 nan 8.210 nan 0.000 0.466 93 Y N 3.621 123.891 120.300 -0.050 0.000 2.341 93 Y HA 0.617 5.158 4.550 -0.016 0.000 0.338 93 Y C 0.385 176.263 175.900 -0.036 0.000 0.965 93 Y CA -0.877 57.205 58.100 -0.031 0.000 1.108 93 Y CB 2.005 40.445 38.460 -0.034 0.000 1.180 93 Y HN 0.640 nan 8.280 nan 0.000 0.458 94 A N 2.734 125.610 122.820 0.093 0.000 2.258 94 A HA 0.411 4.720 4.320 -0.017 0.000 0.316 94 A C -0.252 177.365 177.584 0.056 0.000 1.279 94 A CA -0.698 51.367 52.037 0.047 0.000 0.876 94 A CB 0.006 19.008 19.000 0.003 0.000 1.170 94 A HN 0.913 nan 8.150 nan 0.000 0.520 95 D N 2.242 122.668 120.400 0.043 0.000 2.720 95 D HA -0.228 4.402 4.640 -0.017 0.000 0.229 95 D C 1.224 177.552 176.300 0.046 0.000 1.198 95 D CA 2.324 56.342 54.000 0.031 0.000 0.639 95 D CB -1.082 39.726 40.800 0.013 0.000 1.003 95 D HN 1.776 nan 8.370 nan 0.000 0.411 96 G N -0.557 108.288 108.800 0.075 0.000 2.179 96 G HA2 -0.369 3.581 3.960 -0.017 0.000 0.260 96 G HA3 -0.369 3.581 3.960 -0.017 0.000 0.260 96 G C 0.270 175.280 174.900 0.183 0.000 0.977 96 G CA 0.765 45.914 45.100 0.081 0.000 0.641 96 G HN 0.484 nan 8.290 nan 0.000 0.533 97 K N 0.039 120.542 120.400 0.172 0.000 2.206 97 K HA 0.627 4.937 4.320 -0.017 0.000 0.264 97 K C 0.367 177.012 176.600 0.074 0.000 0.967 97 K CA -0.745 55.625 56.287 0.138 0.000 0.844 97 K CB 1.629 34.172 32.500 0.073 0.000 1.099 97 K HN 0.180 nan 8.250 nan 0.000 0.441 98 M N 4.542 124.099 119.600 -0.072 0.000 2.251 98 M HA -0.019 4.451 4.480 -0.017 0.000 0.346 98 M C 0.596 176.801 176.300 -0.158 0.000 1.499 98 M CA -0.027 55.019 55.300 -0.423 0.000 1.128 98 M CB 0.649 32.938 32.600 -0.520 0.000 1.809 98 M HN 0.548 nan 8.290 nan 0.000 0.464 99 V N 5.246 125.083 119.914 -0.128 0.000 2.392 99 V HA -0.318 3.792 4.120 -0.017 0.000 0.249 99 V C 1.876 177.985 176.094 0.024 0.000 1.059 99 V CA 2.188 64.494 62.300 0.009 0.000 1.051 99 V CB -1.117 30.713 31.823 0.011 0.000 0.658 99 V HN 0.856 nan 8.190 nan 0.000 0.455 100 N N -0.013 118.674 118.700 -0.022 0.000 2.069 100 N HA -0.232 4.498 4.740 -0.017 0.000 0.191 100 N C 1.988 177.512 175.510 0.024 0.000 1.031 100 N CA 1.525 54.590 53.050 0.025 0.000 0.852 100 N CB -0.219 38.324 38.487 0.093 0.000 1.018 100 N HN 0.528 nan 8.380 nan 0.000 0.423 101 E N 1.688 121.898 120.200 0.016 0.000 2.051 101 E HA -0.122 4.218 4.350 -0.017 0.000 0.192 101 E C 1.971 178.569 176.600 -0.004 0.000 0.991 101 E CA 0.953 57.364 56.400 0.017 0.000 0.799 101 E CB -0.118 29.631 29.700 0.081 0.000 0.748 101 E HN 0.269 nan 8.360 nan 0.000 0.449 102 A N 1.292 124.134 122.820 0.037 0.000 1.948 102 A HA -0.177 4.133 4.320 -0.017 0.000 0.220 102 A C 2.442 179.963 177.584 -0.105 0.000 1.177 102 A CA 1.360 53.441 52.037 0.073 0.000 0.636 102 A CB -0.749 18.410 19.000 0.265 0.000 0.815 102 A HN 0.309 nan 8.150 nan 0.000 0.449 103 L N -0.883 120.264 121.223 -0.128 0.000 2.046 103 L HA -0.160 4.170 4.340 -0.017 0.000 0.208 103 L C 2.523 179.250 176.870 -0.238 0.000 1.077 103 L CA 1.080 55.733 54.840 -0.311 0.000 0.747 103 L CB -0.378 41.593 42.059 -0.147 0.000 0.896 103 L HN 0.267 nan 8.230 nan 0.000 0.432 104 V N -0.547 119.301 119.914 -0.110 0.000 2.323 104 V HA -0.219 3.890 4.120 -0.017 0.000 0.244 104 V C 2.607 178.680 176.094 -0.034 0.000 1.041 104 V CA 1.540 63.814 62.300 -0.044 0.000 1.025 104 V CB -0.472 31.346 31.823 -0.008 0.000 0.656 104 V HN 0.385 nan 8.190 nan 0.000 0.451 105 R N 0.529 120.991 120.500 -0.065 0.000 2.105 105 R HA -0.151 4.179 4.340 -0.017 0.000 0.239 105 R C 2.073 178.338 176.300 -0.059 0.000 1.135 105 R CA 1.525 57.593 56.100 -0.053 0.000 0.967 105 R CB -0.453 29.820 30.300 -0.045 0.000 0.861 105 R HN 0.402 nan 8.270 nan 0.000 0.442 106 Q N -0.486 119.229 119.800 -0.142 0.000 2.482 106 Q HA 0.146 4.475 4.340 -0.017 0.000 0.209 106 Q C 0.662 176.546 176.000 -0.194 0.000 0.961 106 Q CA 0.900 56.588 55.803 -0.192 0.000 0.945 106 Q CB 0.332 28.816 28.738 -0.423 0.000 1.012 106 Q HN 0.623 nan 8.270 nan 0.000 0.515 107 G N 1.142 109.869 108.800 -0.122 0.000 2.198 107 G HA2 -0.262 3.688 3.960 -0.017 0.000 0.260 107 G HA3 -0.262 3.688 3.960 -0.017 0.000 0.260 107 G C 0.502 175.167 174.900 -0.392 0.000 1.025 107 G CA 0.482 45.485 45.100 -0.162 0.000 0.769 107 G HN 0.425 nan 8.290 nan 0.000 0.507 108 L N -0.602 120.412 121.223 -0.348 0.000 2.667 108 L HA 0.644 4.974 4.340 -0.017 0.000 0.232 108 L C 1.097 177.820 176.870 -0.245 0.000 1.138 108 L CA 0.581 55.216 54.840 -0.341 0.000 0.921 108 L CB 0.161 42.008 42.059 -0.354 0.000 1.180 108 L HN 0.598 nan 8.230 nan 0.000 0.487 109 A N -0.435 122.259 122.820 -0.210 0.000 2.589 109 A HA 0.586 4.896 4.320 -0.017 0.000 0.296 109 A C -1.044 176.506 177.584 -0.057 0.000 1.062 109 A CA -0.711 51.254 52.037 -0.120 0.000 0.686 109 A CB 1.730 20.686 19.000 -0.074 0.000 1.282 109 A HN -0.120 nan 8.150 nan 0.000 0.404 110 K N 0.694 121.081 120.400 -0.021 0.000 2.098 110 K HA 0.503 4.813 4.320 -0.017 0.000 0.261 110 K C -0.453 176.199 176.600 0.086 0.000 0.987 110 K CA -0.534 55.802 56.287 0.083 0.000 0.916 110 K CB 1.811 34.354 32.500 0.073 0.000 1.039 110 K HN 0.483 nan 8.250 nan 0.000 0.455 111 V N 3.204 123.183 119.914 0.109 0.000 2.403 111 V HA 0.024 4.134 4.120 -0.017 0.000 0.265 111 V C 0.839 176.972 176.094 0.064 0.000 1.034 111 V CA -0.319 62.025 62.300 0.072 0.000 1.036 111 V CB 0.135 31.989 31.823 0.051 0.000 1.032 111 V HN 0.840 nan 8.190 nan 0.000 0.478 112 A N 5.031 127.890 122.820 0.065 0.000 2.433 112 A HA 0.188 4.498 4.320 -0.017 0.000 0.250 112 A C -0.151 177.462 177.584 0.048 0.000 1.113 112 A CA -0.078 52.008 52.037 0.081 0.000 0.794 112 A CB -0.068 18.992 19.000 0.100 0.000 1.067 112 A HN 0.777 nan 8.150 nan 0.000 0.510 113 Y N 0.431 120.695 120.300 -0.061 0.000 2.544 113 Y HA 0.347 4.887 4.550 -0.018 0.000 0.330 113 Y C 0.064 175.725 175.900 -0.399 0.000 1.136 113 Y CA 0.476 58.443 58.100 -0.221 0.000 1.417 113 Y CB 0.409 38.724 38.460 -0.242 0.000 1.229 113 Y HN 0.391 nan 8.280 nan 0.000 0.532 114 V N 7.522 126.994 119.914 -0.737 0.000 2.427 114 V HA 0.204 4.314 4.120 -0.017 0.000 0.286 114 V C -1.071 174.689 176.094 -0.557 0.000 1.034 114 V CA -0.920 61.109 62.300 -0.452 0.000 0.893 114 V CB 0.598 32.263 31.823 -0.263 0.000 0.982 114 V HN 0.588 nan 8.190 nan 0.000 0.452 115 Y N 2.771 123.082 120.300 0.019 0.000 2.388 115 Y HA 0.453 4.992 4.550 -0.017 0.000 0.328 115 Y C 0.578 176.498 175.900 0.033 0.000 0.963 115 Y CA -0.821 57.312 58.100 0.054 0.000 1.240 115 Y CB 1.196 39.718 38.460 0.104 0.000 1.118 115 Y HN 0.522 nan 8.280 nan 0.000 0.484 116 K N 4.701 125.180 120.400 0.131 0.000 2.469 116 K HA 0.046 4.356 4.320 -0.017 0.000 0.274 116 K C -1.643 175.019 176.600 0.104 0.000 0.983 116 K CA -1.021 55.321 56.287 0.092 0.000 0.974 116 K CB 0.472 33.005 32.500 0.056 0.000 0.913 116 K HN 0.418 nan 8.250 nan 0.000 0.493 117 P HA 0.100 nan 4.420 nan 0.000 0.254 117 P C -0.902 176.443 177.300 0.075 0.000 1.620 117 P CA -0.047 63.091 63.100 0.065 0.000 1.050 117 P CB 0.272 32.003 31.700 0.051 0.000 1.539 118 N N 2.712 121.469 118.700 0.095 0.000 3.245 118 N HA 0.029 4.759 4.740 -0.017 0.000 0.296 118 N C 0.450 176.027 175.510 0.111 0.000 1.254 118 N CA 0.116 53.225 53.050 0.099 0.000 1.190 118 N CB -0.471 38.073 38.487 0.094 0.000 1.460 118 N HN 0.316 nan 8.380 nan 0.000 0.538 119 N N -1.945 116.818 118.700 0.106 0.000 2.301 119 N HA 0.032 4.762 4.740 -0.017 0.000 0.247 119 N C 0.512 176.078 175.510 0.093 0.000 1.347 119 N CA -0.227 52.884 53.050 0.102 0.000 0.844 119 N CB -0.241 38.272 38.487 0.043 0.000 1.332 119 N HN -0.174 nan 8.380 nan 0.000 0.494 120 T N -0.075 114.520 114.554 0.068 0.000 2.759 120 T HA -0.105 4.235 4.350 -0.017 0.000 0.269 120 T C 0.545 175.187 174.700 -0.096 0.000 1.042 120 T CA 1.348 63.406 62.100 -0.071 0.000 1.140 120 T CB -0.249 68.496 68.868 -0.205 0.000 0.864 120 T HN 0.393 nan 8.240 nan 0.000 0.455 121 H N 0.407 119.476 119.070 -0.003 0.000 2.505 121 H HA 0.319 4.865 4.556 -0.017 0.000 0.289 121 H C 1.822 177.188 175.328 0.063 0.000 1.052 121 H CA -0.252 55.744 56.048 -0.086 0.000 1.156 121 H CB -0.053 29.462 29.762 -0.412 0.000 1.507 121 H HN 0.531 nan 8.280 nan 0.000 0.548 122 E N 0.762 121.064 120.200 0.170 0.000 2.058 122 E HA -0.194 4.146 4.350 -0.017 0.000 0.194 122 E C 1.362 178.015 176.600 0.088 0.000 0.997 122 E CA 0.955 57.426 56.400 0.118 0.000 0.801 122 E CB 0.502 30.238 29.700 0.060 0.000 0.746 122 E HN 0.208 nan 8.360 nan 0.000 0.450 123 Q N -0.272 119.579 119.800 0.084 0.000 2.084 123 Q HA -0.187 4.143 4.340 -0.017 0.000 0.202 123 Q C 2.004 178.046 176.000 0.070 0.000 0.978 123 Q CA 1.850 57.687 55.803 0.057 0.000 0.844 123 Q CB -0.807 27.961 28.738 0.050 0.000 0.898 123 Q HN 0.510 nan 8.270 nan 0.000 0.426 124 H N 0.475 119.553 119.070 0.013 0.000 2.289 124 H HA -0.090 4.456 4.556 -0.016 0.000 0.296 124 H C 1.935 177.257 175.328 -0.011 0.000 1.091 124 H CA 1.935 57.978 56.048 -0.009 0.000 1.274 124 H CB -0.239 29.503 29.762 -0.033 0.000 1.364 124 H HN 0.139 nan 8.280 nan 0.000 0.490 125 L N 0.097 121.322 121.223 0.003 0.000 2.056 125 L HA -0.141 4.189 4.340 -0.017 0.000 0.207 125 L C 2.670 179.499 176.870 -0.068 0.000 1.078 125 L CA 1.567 56.372 54.840 -0.059 0.000 0.749 125 L CB -0.431 41.669 42.059 0.068 0.000 0.901 125 L HN 0.387 nan 8.230 nan 0.000 0.433 126 R N 0.655 121.135 120.500 -0.033 0.000 2.189 126 R HA -0.164 4.166 4.340 -0.017 0.000 0.223 126 R C 2.131 178.380 176.300 -0.084 0.000 1.092 126 R CA 1.018 57.090 56.100 -0.048 0.000 0.989 126 R CB -0.434 29.843 30.300 -0.038 0.000 0.876 126 R HN 0.434 nan 8.270 nan 0.000 0.457 127 K N 1.230 121.570 120.400 -0.101 0.000 2.062 127 K HA -0.023 4.287 4.320 -0.017 0.000 0.205 127 K C 1.848 178.363 176.600 -0.142 0.000 1.051 127 K CA 1.541 57.760 56.287 -0.114 0.000 0.941 127 K CB 0.004 32.442 32.500 -0.102 0.000 0.719 127 K HN -0.041 nan 8.250 nan 0.000 0.440 128 S N 1.095 116.681 115.700 -0.190 0.000 2.383 128 S HA -0.125 4.335 4.470 -0.017 0.000 0.227 128 S C 1.753 176.291 174.600 -0.103 0.000 1.026 128 S CA 1.243 59.341 58.200 -0.169 0.000 0.981 128 S CB -0.129 62.934 63.200 -0.228 0.000 0.818 128 S HN 0.459 nan 8.310 nan 0.000 0.472 129 E N 0.883 121.033 120.200 -0.083 0.000 2.150 129 E HA -0.085 4.255 4.350 -0.017 0.000 0.193 129 E C 2.083 178.565 176.600 -0.197 0.000 0.985 129 E CA 0.821 57.191 56.400 -0.050 0.000 0.814 129 E CB -0.152 29.550 29.700 0.003 0.000 0.752 129 E HN 0.483 nan 8.360 nan 0.000 0.466 130 A N 0.725 123.429 122.820 -0.195 0.000 1.898 130 A HA -0.225 4.085 4.320 -0.017 0.000 0.216 130 A C 2.123 179.584 177.584 -0.206 0.000 1.181 130 A CA 1.498 53.396 52.037 -0.231 0.000 0.620 130 A CB -0.531 18.370 19.000 -0.164 0.000 0.819 130 A HN 0.202 nan 8.150 nan 0.000 0.442 131 Q N -0.033 119.680 119.800 -0.144 0.000 2.030 131 Q HA -0.116 4.213 4.340 -0.017 0.000 0.204 131 Q C 2.205 178.142 176.000 -0.104 0.000 0.986 131 Q CA 2.408 58.146 55.803 -0.108 0.000 0.843 131 Q CB -0.861 27.828 28.738 -0.081 0.000 0.904 131 Q HN 0.569 nan 8.270 nan 0.000 0.420 132 A N -0.148 122.623 122.820 -0.082 0.000 1.978 132 A HA -0.231 4.079 4.320 -0.017 0.000 0.220 132 A C 2.032 179.570 177.584 -0.075 0.000 1.170 132 A CA 1.939 53.979 52.037 0.005 0.000 0.636 132 A CB -0.427 18.662 19.000 0.148 0.000 0.810 132 A HN 0.331 nan 8.150 nan 0.000 0.448 133 K N -0.199 119.943 120.400 -0.431 0.000 2.062 133 K HA -0.030 4.280 4.320 -0.017 0.000 0.205 133 K C 2.063 178.509 176.600 -0.257 0.000 1.051 133 K CA 1.404 57.296 56.287 -0.658 0.000 0.941 133 K CB -0.107 31.835 32.500 -0.931 0.000 0.719 133 K HN 0.428 nan 8.250 nan 0.000 0.440 134 K N 0.705 120.987 120.400 -0.196 0.000 2.063 134 K HA -0.171 4.139 4.320 -0.017 0.000 0.208 134 K C 1.449 178.014 176.600 -0.057 0.000 1.048 134 K CA 1.625 57.846 56.287 -0.111 0.000 0.928 134 K CB 0.019 32.460 32.500 -0.097 0.000 0.713 134 K HN 0.243 nan 8.250 nan 0.000 0.442 135 E N 0.481 120.658 120.200 -0.039 0.000 2.502 135 E HA -0.023 4.317 4.350 -0.017 0.000 0.194 135 E C -0.347 176.268 176.600 0.025 0.000 1.062 135 E CA -0.039 56.358 56.400 -0.005 0.000 0.867 135 E CB 0.361 30.060 29.700 -0.001 0.000 0.888 135 E HN -0.001 nan 8.360 nan 0.000 0.510 136 K N 0.461 120.887 120.400 0.045 0.000 3.077 136 K HA -0.190 4.120 4.320 -0.017 0.000 0.264 136 K C -0.675 175.990 176.600 0.108 0.000 1.008 136 K CA 0.625 56.974 56.287 0.104 0.000 0.740 136 K CB -2.215 30.324 32.500 0.064 0.000 1.273 136 K HN 0.276 nan 8.250 nan 0.000 0.477 137 L N 0.787 122.084 121.223 0.123 0.000 2.349 137 L HA 0.130 4.460 4.340 -0.017 0.000 0.275 137 L C 1.669 178.472 176.870 -0.112 0.000 1.115 137 L CA -0.317 54.536 54.840 0.023 0.000 0.820 137 L CB 0.493 42.560 42.059 0.014 0.000 1.135 137 L HN 0.301 nan 8.230 nan 0.000 0.445 138 N N 1.626 120.172 118.700 -0.257 0.000 1.742 138 N HA -0.357 4.372 4.740 -0.017 0.000 0.145 138 N C 1.150 176.151 175.510 -0.849 0.000 0.356 138 N CA 2.359 54.981 53.050 -0.713 0.000 1.291 138 N CB -0.730 37.218 38.487 -0.897 0.000 1.350 138 N HN 0.536 nan 8.380 nan 0.000 0.415 139 I N 0.459 120.423 120.570 -1.010 0.000 2.248 139 I HA -0.196 3.963 4.170 -0.017 0.000 0.248 139 I C 2.080 177.857 176.117 -0.566 0.000 1.107 139 I CA 1.398 62.209 61.300 -0.815 0.000 1.373 139 I CB -0.477 36.852 38.000 -1.119 0.000 1.055 139 I HN 0.423 nan 8.210 nan 0.000 0.418 140 W N 0.191 121.406 121.300 -0.141 0.000 3.290 140 W HA 0.187 4.839 4.660 -0.013 0.000 0.287 140 W C 1.560 178.052 176.519 -0.045 0.000 1.288 140 W CA -0.085 57.214 57.345 -0.076 0.000 1.725 140 W CB -0.363 29.048 29.460 -0.083 0.000 1.103 140 W HN 0.000 nan 8.180 nan 0.000 0.670 141 S N 0.000 115.771 115.700 0.119 0.000 2.498 141 S HA 0.000 4.460 4.470 -0.017 0.000 0.327 141 S CA 0.000 58.261 58.200 0.102 0.000 1.107 141 S CB 0.000 63.246 63.200 0.077 0.000 0.593 141 S HN 0.000 nan 8.310 nan 0.000 0.517