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 3do8_1_A DATA FIRST_RESID 1 DATA SEQUENCE MKVALGGTFE PLHEGHKKLI DVAIKLGGRD ITIGVTSDRM ARARIRSVLP DATA SEQUENCE FAIRAENVKR YVMRKYGFEP EIVKITNPYG KTLDVDFEYL VVSPETYEMA DATA SEQUENCE LKINQKREEL GKRKITIVKV DWMMXXXXXX XSSTRIKRGE ID 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 0.000 176.357 176.300 0.095 0.000 1.140 1 M CA 0.000 55.258 55.300 -0.071 0.000 0.988 1 M CB 0.000 32.478 32.600 -0.202 0.000 1.302 2 K N 1.858 122.355 120.400 0.161 0.000 2.021 2 K HA 0.219 4.538 4.320 -0.001 0.000 0.205 2 K C -0.141 176.644 176.600 0.308 0.000 1.047 2 K CA 1.165 57.559 56.287 0.178 0.000 0.943 2 K CB 0.508 33.093 32.500 0.142 0.000 0.725 2 K HN 0.510 nan 8.250 nan 0.000 0.439 3 V N 0.908 121.021 119.914 0.332 0.000 2.638 3 V HA 0.489 4.609 4.120 -0.001 0.000 0.306 3 V C -1.036 175.107 176.094 0.082 0.000 1.052 3 V CA -1.126 61.321 62.300 0.245 0.000 0.885 3 V CB 1.470 33.399 31.823 0.177 0.000 0.999 3 V HN 0.244 nan 8.190 nan 0.000 0.424 4 A N 4.712 127.361 122.820 -0.285 0.000 2.305 4 A HA 0.945 5.265 4.320 -0.001 0.000 0.322 4 A C -1.072 176.373 177.584 -0.232 0.000 1.187 4 A CA -0.419 51.252 52.037 -0.609 0.000 0.825 4 A CB 1.167 19.369 19.000 -1.329 0.000 1.164 4 A HN 0.994 nan 8.150 nan 0.000 0.498 5 L N 1.836 122.987 121.223 -0.120 0.000 2.472 5 L HA 0.868 5.208 4.340 -0.001 0.000 0.260 5 L C -0.138 176.767 176.870 0.059 0.000 0.963 5 L CA 0.249 55.089 54.840 -0.000 0.000 0.829 5 L CB 2.116 44.224 42.059 0.082 0.000 1.348 5 L HN 0.995 nan 8.230 nan 0.000 0.408 6 G N 1.188 110.029 108.800 0.068 0.000 2.672 6 G HA2 0.847 4.806 3.960 -0.001 0.000 0.292 6 G HA3 0.847 4.806 3.960 -0.001 0.000 0.292 6 G C -1.037 173.841 174.900 -0.037 0.000 1.375 6 G CA -0.318 44.837 45.100 0.091 0.000 0.890 6 G HN 1.164 nan 8.290 nan 0.000 0.476 7 G N -1.524 107.204 108.800 -0.119 0.000 2.349 7 G HA2 0.464 4.423 3.960 -0.001 0.000 0.294 7 G HA3 0.464 4.423 3.960 -0.001 0.000 0.294 7 G C 0.115 174.781 174.900 -0.389 0.000 1.380 7 G CA 0.574 45.320 45.100 -0.591 0.000 0.811 7 G HN 0.667 nan 8.290 nan 0.000 0.519 8 T N -0.205 114.109 114.554 -0.400 0.000 3.010 8 T HA 0.209 4.558 4.350 -0.001 0.000 0.252 8 T C 0.797 175.441 174.700 -0.093 0.000 1.047 8 T CA 1.158 63.186 62.100 -0.120 0.000 1.140 8 T CB -0.299 68.545 68.868 -0.040 0.000 0.885 8 T HN 0.947 nan 8.240 nan 0.000 0.464 9 F N 1.537 121.322 119.950 -0.273 0.000 3.071 9 F HA -0.144 4.382 4.527 -0.000 0.000 0.295 9 F C 0.313 175.945 175.800 -0.279 0.000 0.919 9 F CA 0.136 57.769 58.000 -0.611 0.000 1.050 9 F CB -1.930 36.758 39.000 -0.520 0.000 1.040 9 F HN 0.234 nan 8.300 nan 0.000 0.692 10 E N 1.907 122.106 120.200 -0.002 0.000 2.255 10 E HA 0.424 4.774 4.350 -0.001 0.000 0.256 10 E C -2.094 174.565 176.600 0.098 0.000 0.887 10 E CA -1.929 54.498 56.400 0.046 0.000 0.782 10 E CB 1.786 31.511 29.700 0.041 0.000 1.214 10 E HN 0.046 nan 8.360 nan 0.000 0.417 11 P HA 0.088 nan 4.420 nan 0.000 0.277 11 P C -0.561 176.782 177.300 0.072 0.000 1.271 11 P CA -0.760 62.381 63.100 0.068 0.000 0.795 11 P CB 0.666 32.405 31.700 0.066 0.000 1.101 12 L N 2.941 124.173 121.223 0.016 0.000 2.363 12 L HA 0.178 4.518 4.340 -0.001 0.000 0.286 12 L C 0.034 176.926 176.870 0.037 0.000 1.106 12 L CA 0.049 54.885 54.840 -0.006 0.000 0.859 12 L CB -1.631 40.353 42.059 -0.126 0.000 1.223 12 L HN 0.597 nan 8.230 nan 0.000 0.446 13 H N 1.885 121.088 119.070 0.222 0.000 2.810 13 H HA 0.405 4.960 4.556 -0.000 0.000 0.316 13 H C 0.633 175.880 175.328 -0.136 0.000 1.426 13 H CA -0.746 55.264 56.048 -0.063 0.000 1.413 13 H CB 0.442 30.085 29.762 -0.197 0.000 1.874 13 H HN 0.380 nan 8.280 nan 0.000 0.737 14 E N 0.299 120.550 120.200 0.085 0.000 2.153 14 E HA -0.060 4.290 4.350 -0.001 0.000 0.194 14 E C 2.202 178.822 176.600 0.033 0.000 0.988 14 E CA 1.867 58.273 56.400 0.011 0.000 0.811 14 E CB -0.913 28.757 29.700 -0.049 0.000 0.746 14 E HN 0.848 nan 8.360 nan 0.000 0.466 15 G N 0.164 108.949 108.800 -0.025 0.000 2.459 15 G HA2 -0.293 3.666 3.960 -0.001 0.000 0.217 15 G HA3 -0.293 3.666 3.960 -0.001 0.000 0.217 15 G C 1.433 176.481 174.900 0.247 0.000 1.183 15 G CA 1.120 46.138 45.100 -0.137 0.000 0.776 15 G HN 0.359 nan 8.290 nan 0.000 0.552 16 H N 0.972 120.129 119.070 0.145 0.000 2.352 16 H HA -0.030 4.525 4.556 -0.001 0.000 0.299 16 H C 2.591 178.019 175.328 0.166 0.000 1.097 16 H CA 1.494 57.656 56.048 0.191 0.000 1.311 16 H CB -0.152 29.635 29.762 0.041 0.000 1.377 16 H HN 0.389 nan 8.280 nan 0.000 0.504 17 K N 0.942 121.439 120.400 0.162 0.000 2.147 17 K HA -0.114 4.206 4.320 -0.001 0.000 0.205 17 K C 2.234 178.970 176.600 0.227 0.000 1.049 17 K CA 1.039 57.399 56.287 0.122 0.000 0.936 17 K CB 0.069 32.577 32.500 0.014 0.000 0.722 17 K HN 0.256 nan 8.250 nan 0.000 0.446 18 K N 0.879 121.409 120.400 0.216 0.000 2.057 18 K HA -0.058 4.262 4.320 -0.001 0.000 0.206 18 K C 2.116 178.841 176.600 0.207 0.000 1.050 18 K CA 1.013 57.425 56.287 0.207 0.000 0.935 18 K CB -0.124 32.498 32.500 0.203 0.000 0.715 18 K HN 0.065 nan 8.250 nan 0.000 0.439 19 L N 0.837 122.216 121.223 0.260 0.000 2.012 19 L HA -0.215 4.125 4.340 -0.001 0.000 0.210 19 L C 2.417 179.385 176.870 0.163 0.000 1.073 19 L CA 1.348 56.313 54.840 0.208 0.000 0.748 19 L CB -0.528 41.694 42.059 0.273 0.000 0.891 19 L HN 0.192 nan 8.230 nan 0.000 0.431 20 I N -0.047 120.640 120.570 0.195 0.000 2.226 20 I HA -0.312 3.857 4.170 -0.001 0.000 0.245 20 I C 2.216 178.350 176.117 0.027 0.000 1.100 20 I CA 1.510 62.878 61.300 0.113 0.000 1.374 20 I CB -0.285 37.815 38.000 0.167 0.000 1.057 20 I HN 0.291 nan 8.210 nan 0.000 0.413 21 D N 0.441 120.924 120.400 0.138 0.000 2.097 21 D HA -0.156 4.484 4.640 -0.001 0.000 0.195 21 D C 2.189 178.530 176.300 0.068 0.000 0.989 21 D CA 1.229 55.322 54.000 0.155 0.000 0.827 21 D CB 0.108 41.060 40.800 0.254 0.000 0.966 21 D HN 0.046 nan 8.370 nan 0.000 0.456 22 V N 0.686 120.640 119.914 0.067 0.000 2.295 22 V HA -0.223 3.897 4.120 -0.001 0.000 0.246 22 V C 2.539 178.627 176.094 -0.010 0.000 1.049 22 V CA 1.826 64.139 62.300 0.022 0.000 1.024 22 V CB -0.946 30.886 31.823 0.015 0.000 0.648 22 V HN 0.340 nan 8.190 nan 0.000 0.447 23 A N -0.155 122.666 122.820 0.001 0.000 1.902 23 A HA -0.179 4.141 4.320 -0.001 0.000 0.217 23 A C 2.175 179.756 177.584 -0.005 0.000 1.181 23 A CA 2.005 54.043 52.037 0.002 0.000 0.623 23 A CB -0.541 18.474 19.000 0.025 0.000 0.818 23 A HN 0.521 nan 8.150 nan 0.000 0.443 24 I N -0.836 119.702 120.570 -0.054 0.000 2.353 24 I HA -0.223 3.946 4.170 -0.001 0.000 0.248 24 I C 2.392 178.507 176.117 -0.004 0.000 1.119 24 I CA 1.343 62.607 61.300 -0.059 0.000 1.417 24 I CB -0.259 37.562 38.000 -0.298 0.000 1.078 24 I HN 0.280 nan 8.210 nan 0.000 0.421 25 K N 0.758 121.162 120.400 0.007 0.000 2.097 25 K HA -0.119 4.201 4.320 -0.001 0.000 0.206 25 K C 2.071 178.674 176.600 0.005 0.000 1.049 25 K CA 1.227 57.532 56.287 0.029 0.000 0.933 25 K CB -0.090 32.434 32.500 0.040 0.000 0.717 25 K HN 0.292 nan 8.250 nan 0.000 0.442 26 L N -0.871 120.339 121.223 -0.022 0.000 2.072 26 L HA -0.060 4.279 4.340 -0.001 0.000 0.205 26 L C 2.237 179.141 176.870 0.056 0.000 1.079 26 L CA 1.360 56.180 54.840 -0.034 0.000 0.752 26 L CB -0.189 41.784 42.059 -0.143 0.000 0.906 26 L HN 0.320 nan 8.230 nan 0.000 0.436 27 G N -1.979 106.856 108.800 0.058 0.000 2.848 27 G HA2 0.390 4.350 3.960 -0.001 0.000 0.213 27 G HA3 0.390 4.350 3.960 -0.001 0.000 0.213 27 G C 0.964 175.877 174.900 0.023 0.000 1.101 27 G CA 0.525 45.672 45.100 0.078 0.000 0.778 27 G HN 0.473 nan 8.290 nan 0.000 0.536 28 G N 1.309 110.107 108.800 -0.004 0.000 2.583 28 G HA2 -0.359 3.601 3.960 -0.001 0.000 0.292 28 G HA3 -0.359 3.601 3.960 -0.001 0.000 0.292 28 G C 1.132 175.909 174.900 -0.205 0.000 1.203 28 G CA 0.420 45.468 45.100 -0.088 0.000 0.987 28 G HN 0.357 nan 8.290 nan 0.000 0.554 29 R N 1.245 121.514 120.500 -0.386 0.000 2.307 29 R HA 0.063 4.403 4.340 -0.001 0.000 0.199 29 R C 0.937 177.160 176.300 -0.128 0.000 1.000 29 R CA 0.829 56.635 56.100 -0.490 0.000 1.023 29 R CB -0.243 29.757 30.300 -0.499 0.000 0.908 29 R HN 0.472 nan 8.270 nan 0.000 0.473 30 D N 1.609 121.980 120.400 -0.048 0.000 3.060 30 D HA 0.109 4.748 4.640 -0.001 0.000 0.245 30 D C -0.099 176.261 176.300 0.099 0.000 1.274 30 D CA -0.201 53.816 54.000 0.029 0.000 0.864 30 D CB -0.389 40.427 40.800 0.027 0.000 1.073 30 D HN 0.251 nan 8.370 nan 0.000 0.473 31 I N -2.985 117.656 120.570 0.117 0.000 2.740 31 I HA 0.602 4.772 4.170 -0.001 0.000 0.303 31 I C -0.718 175.503 176.117 0.173 0.000 1.044 31 I CA -0.692 60.702 61.300 0.156 0.000 1.064 31 I CB 2.532 40.613 38.000 0.136 0.000 1.249 31 I HN -0.331 nan 8.210 nan 0.000 0.433 32 T N 5.889 120.553 114.554 0.185 0.000 2.840 32 T HA 0.566 4.916 4.350 -0.001 0.000 0.287 32 T C -0.266 174.496 174.700 0.105 0.000 0.991 32 T CA -0.255 61.948 62.100 0.172 0.000 0.964 32 T CB 1.213 70.245 68.868 0.273 0.000 0.954 32 T HN 0.401 nan 8.240 nan 0.000 0.438 33 I N 2.822 123.446 120.570 0.089 0.000 2.312 33 I HA 0.429 4.599 4.170 -0.001 0.000 0.290 33 I C 1.040 177.226 176.117 0.115 0.000 1.008 33 I CA -0.703 60.642 61.300 0.075 0.000 1.226 33 I CB 1.174 39.162 38.000 -0.019 0.000 1.371 33 I HN 0.682 nan 8.210 nan 0.000 0.468 34 G N 5.876 114.767 108.800 0.152 0.000 2.353 34 G HA2 0.501 4.460 3.960 -0.001 0.000 0.284 34 G HA3 0.501 4.460 3.960 -0.001 0.000 0.284 34 G C -0.574 174.493 174.900 0.278 0.000 1.172 34 G CA -0.210 44.999 45.100 0.182 0.000 0.854 34 G HN 0.364 nan 8.290 nan 0.000 0.485 35 V N 2.325 122.423 119.914 0.307 0.000 2.487 35 V HA 0.397 4.516 4.120 -0.001 0.000 0.298 35 V C 0.674 176.996 176.094 0.380 0.000 1.028 35 V CA -0.814 61.708 62.300 0.369 0.000 0.860 35 V CB 1.671 33.641 31.823 0.244 0.000 0.991 35 V HN 1.033 nan 8.190 nan 0.000 0.427 36 T N 1.821 116.530 114.554 0.259 0.000 2.940 36 T HA 0.237 4.586 4.350 -0.001 0.000 0.309 36 T C 0.618 175.461 174.700 0.239 0.000 1.056 36 T CA -0.084 62.123 62.100 0.178 0.000 1.137 36 T CB 0.689 69.615 68.868 0.096 0.000 0.976 36 T HN 0.965 nan 8.240 nan 0.000 0.547 37 S N 2.044 117.795 115.700 0.085 0.000 2.572 37 S HA 0.028 4.498 4.470 -0.001 0.000 0.267 37 S C 0.704 175.353 174.600 0.081 0.000 1.361 37 S CA -0.420 57.782 58.200 0.003 0.000 1.009 37 S CB 0.312 63.461 63.200 -0.085 0.000 0.888 37 S HN 0.706 nan 8.310 nan 0.000 0.553 38 D N 1.008 121.456 120.400 0.080 0.000 2.123 38 D HA -0.102 4.537 4.640 -0.001 0.000 0.196 38 D C 2.154 178.481 176.300 0.045 0.000 0.992 38 D CA 1.374 55.421 54.000 0.078 0.000 0.833 38 D CB -0.275 40.566 40.800 0.070 0.000 0.954 38 D HN 0.551 nan 8.370 nan 0.000 0.455 39 R N -0.234 120.279 120.500 0.023 0.000 2.083 39 R HA -0.110 4.230 4.340 -0.001 0.000 0.237 39 R C 2.359 178.670 176.300 0.018 0.000 1.137 39 R CA 1.216 57.325 56.100 0.015 0.000 0.951 39 R CB -0.351 29.951 30.300 0.003 0.000 0.851 39 R HN 0.223 nan 8.270 nan 0.000 0.434 40 M N -0.146 119.466 119.600 0.020 0.000 2.175 40 M HA -0.084 4.396 4.480 -0.001 0.000 0.264 40 M C 2.163 178.479 176.300 0.026 0.000 1.063 40 M CA 1.679 56.990 55.300 0.020 0.000 1.119 40 M CB 0.005 32.618 32.600 0.021 0.000 1.377 40 M HN 0.192 nan 8.290 nan 0.000 0.415 41 A N 0.385 123.230 122.820 0.042 0.000 1.902 41 A HA -0.176 4.144 4.320 -0.001 0.000 0.217 41 A C 2.132 179.737 177.584 0.034 0.000 1.181 41 A CA 1.683 53.746 52.037 0.044 0.000 0.623 41 A CB -0.685 18.354 19.000 0.065 0.000 0.818 41 A HN 0.543 nan 8.150 nan 0.000 0.443 42 R N -0.697 119.822 120.500 0.032 0.000 2.148 42 R HA -0.046 4.294 4.340 -0.001 0.000 0.227 42 R C 2.255 178.566 176.300 0.020 0.000 1.103 42 R CA 0.969 57.084 56.100 0.026 0.000 0.983 42 R CB -0.350 29.964 30.300 0.024 0.000 0.874 42 R HN 0.525 nan 8.270 nan 0.000 0.451 43 A N 0.824 123.654 122.820 0.016 0.000 2.066 43 A HA -0.085 4.235 4.320 -0.001 0.000 0.218 43 A C 1.889 179.479 177.584 0.011 0.000 1.157 43 A CA 0.828 52.872 52.037 0.011 0.000 0.670 43 A CB -0.046 18.958 19.000 0.007 0.000 0.804 43 A HN 0.196 nan 8.150 nan 0.000 0.453 44 R N -0.881 119.628 120.500 0.015 0.000 2.103 44 R HA 0.318 4.658 4.340 -0.001 0.000 0.212 44 R C 0.589 176.903 176.300 0.024 0.000 1.107 44 R CA 1.024 57.134 56.100 0.017 0.000 1.025 44 R CB -0.185 30.126 30.300 0.018 0.000 0.929 44 R HN 0.649 nan 8.270 nan 0.000 0.456 45 I N -2.534 118.052 120.570 0.028 0.000 3.206 45 I HA 0.406 4.576 4.170 -0.001 0.000 0.313 45 I C -0.278 175.855 176.117 0.027 0.000 1.103 45 I CA -1.315 60.003 61.300 0.030 0.000 0.985 45 I CB 2.003 40.027 38.000 0.040 0.000 1.240 45 I HN -0.237 nan 8.210 nan 0.000 0.464 46 R N 2.349 122.864 120.500 0.025 0.000 2.612 46 R HA 0.251 4.590 4.340 -0.001 0.000 0.273 46 R C -0.472 175.844 176.300 0.026 0.000 1.376 46 R CA -0.003 56.111 56.100 0.023 0.000 1.171 46 R CB 0.189 30.500 30.300 0.018 0.000 1.151 46 R HN 0.798 nan 8.270 nan 0.000 0.560 47 S N 2.498 118.216 115.700 0.030 0.000 2.499 47 S HA 0.109 4.579 4.470 -0.001 0.000 0.275 47 S C 1.041 175.660 174.600 0.032 0.000 1.257 47 S CA -0.705 57.516 58.200 0.035 0.000 1.050 47 S CB 1.202 64.427 63.200 0.042 0.000 0.937 47 S HN 0.514 nan 8.310 nan 0.000 0.490 48 V N 3.988 123.919 119.914 0.029 0.000 3.528 48 V HA 0.490 4.609 4.120 -0.001 0.000 0.294 48 V C -0.076 176.033 176.094 0.025 0.000 1.404 48 V CA 0.007 62.322 62.300 0.025 0.000 1.065 48 V CB -0.551 31.284 31.823 0.020 0.000 0.904 48 V HN 0.669 nan 8.190 nan 0.000 0.435 49 L N 2.172 123.413 121.223 0.028 0.000 2.296 49 L HA 0.597 4.937 4.340 -0.001 0.000 0.286 49 L C -2.468 174.426 176.870 0.040 0.000 1.023 49 L CA -1.908 52.946 54.840 0.024 0.000 0.812 49 L CB 1.696 43.762 42.059 0.011 0.000 1.223 49 L HN 0.010 nan 8.230 nan 0.000 0.421 50 P HA -0.046 nan 4.420 nan 0.000 0.268 50 P C 0.555 177.911 177.300 0.093 0.000 1.208 50 P CA -0.197 62.951 63.100 0.081 0.000 0.777 50 P CB 0.499 32.242 31.700 0.071 0.000 0.875 51 F N 3.216 123.178 119.950 0.020 0.000 2.063 51 F HA -0.343 4.184 4.527 -0.001 0.000 0.298 51 F C 2.081 177.891 175.800 0.017 0.000 1.105 51 F CA 2.518 60.533 58.000 0.024 0.000 1.215 51 F CB -0.958 38.057 39.000 0.025 0.000 0.972 51 F HN 0.342 nan 8.300 nan 0.000 0.483 52 A N 0.724 123.525 122.820 -0.032 0.000 1.940 52 A HA -0.174 4.146 4.320 -0.001 0.000 0.219 52 A C 2.230 179.698 177.584 -0.192 0.000 1.176 52 A CA 1.932 53.885 52.037 -0.141 0.000 0.631 52 A CB -0.989 18.041 19.000 0.049 0.000 0.814 52 A HN 0.488 nan 8.150 nan 0.000 0.446 53 I N -0.577 119.924 120.570 -0.115 0.000 2.286 53 I HA -0.145 4.025 4.170 -0.001 0.000 0.245 53 I C 2.566 178.601 176.117 -0.136 0.000 1.104 53 I CA 1.248 62.491 61.300 -0.094 0.000 1.397 53 I CB -1.277 36.698 38.000 -0.042 0.000 1.072 53 I HN 0.363 nan 8.210 nan 0.000 0.417 54 R N 0.893 121.299 120.500 -0.157 0.000 2.073 54 R HA -0.124 4.216 4.340 -0.001 0.000 0.234 54 R C 2.403 178.548 176.300 -0.258 0.000 1.134 54 R CA 1.613 57.620 56.100 -0.155 0.000 0.952 54 R CB -0.468 29.785 30.300 -0.079 0.000 0.850 54 R HN 0.339 nan 8.270 nan 0.000 0.433 55 A N 1.398 123.956 122.820 -0.437 0.000 1.883 55 A HA -0.186 4.133 4.320 -0.001 0.000 0.217 55 A C 1.954 179.368 177.584 -0.283 0.000 1.186 55 A CA 1.392 53.159 52.037 -0.451 0.000 0.624 55 A CB -0.281 18.286 19.000 -0.722 0.000 0.822 55 A HN 0.171 nan 8.150 nan 0.000 0.444 56 E N 0.400 120.464 120.200 -0.227 0.000 2.106 56 E HA -0.146 4.204 4.350 -0.001 0.000 0.192 56 E C 1.743 178.270 176.600 -0.122 0.000 0.984 56 E CA 1.004 57.319 56.400 -0.143 0.000 0.806 56 E CB -0.461 29.178 29.700 -0.103 0.000 0.750 56 E HN 0.583 nan 8.360 nan 0.000 0.458 57 N N 0.518 119.141 118.700 -0.129 0.000 2.104 57 N HA -0.123 4.617 4.740 -0.001 0.000 0.190 57 N C 2.022 177.465 175.510 -0.112 0.000 1.024 57 N CA 0.873 53.864 53.050 -0.099 0.000 0.853 57 N CB -0.451 37.979 38.487 -0.095 0.000 1.008 57 N HN 0.016 nan 8.380 nan 0.000 0.424 58 V N 1.571 121.357 119.914 -0.213 0.000 2.307 58 V HA -0.176 3.943 4.120 -0.001 0.000 0.245 58 V C 2.211 178.211 176.094 -0.156 0.000 1.045 58 V CA 1.426 63.561 62.300 -0.274 0.000 1.024 58 V CB -0.355 31.146 31.823 -0.537 0.000 0.651 58 V HN 0.297 nan 8.190 nan 0.000 0.449 59 K N -0.155 120.148 120.400 -0.163 0.000 2.063 59 K HA -0.172 4.148 4.320 -0.001 0.000 0.208 59 K C 2.397 178.933 176.600 -0.108 0.000 1.048 59 K CA 1.507 57.713 56.287 -0.136 0.000 0.928 59 K CB -0.249 32.183 32.500 -0.114 0.000 0.713 59 K HN 0.393 nan 8.250 nan 0.000 0.442 60 R N -0.431 120.026 120.500 -0.070 0.000 2.092 60 R HA -0.148 4.191 4.340 -0.001 0.000 0.231 60 R C 2.314 178.589 176.300 -0.042 0.000 1.119 60 R CA 1.336 57.405 56.100 -0.051 0.000 0.970 60 R CB -0.373 29.909 30.300 -0.029 0.000 0.864 60 R HN 0.291 nan 8.270 nan 0.000 0.440 61 Y N 1.418 121.657 120.300 -0.103 0.000 2.114 61 Y HA -0.231 4.319 4.550 0.000 0.000 0.284 61 Y C 2.112 177.982 175.900 -0.050 0.000 1.143 61 Y CA 1.384 59.440 58.100 -0.072 0.000 1.135 61 Y CB -0.387 38.030 38.460 -0.072 0.000 0.980 61 Y HN -0.264 nan 8.280 nan 0.000 0.499 62 V N 0.493 120.301 119.914 -0.176 0.000 2.343 62 V HA -0.353 3.766 4.120 -0.001 0.000 0.247 62 V C 2.427 178.348 176.094 -0.290 0.000 1.051 62 V CA 2.169 64.322 62.300 -0.246 0.000 1.036 62 V CB -0.847 30.771 31.823 -0.341 0.000 0.654 62 V HN 0.548 nan 8.190 nan 0.000 0.451 63 M N 0.549 119.998 119.600 -0.252 0.000 2.065 63 M HA -0.189 4.291 4.480 -0.001 0.000 0.259 63 M C 2.247 178.448 176.300 -0.165 0.000 1.069 63 M CA 2.099 57.291 55.300 -0.179 0.000 1.110 63 M CB -0.742 31.789 32.600 -0.115 0.000 1.328 63 M HN 0.222 nan 8.290 nan 0.000 0.405 64 R N -0.377 120.004 120.500 -0.198 0.000 2.081 64 R HA -0.145 4.195 4.340 -0.001 0.000 0.235 64 R C 1.787 177.922 176.300 -0.275 0.000 1.131 64 R CA 1.523 57.504 56.100 -0.197 0.000 0.960 64 R CB -0.067 30.129 30.300 -0.174 0.000 0.856 64 R HN 0.237 nan 8.270 nan 0.000 0.436 65 K N -0.874 119.254 120.400 -0.453 0.000 2.262 65 K HA -0.038 4.282 4.320 -0.001 0.000 0.200 65 K C 1.048 177.199 176.600 -0.749 0.000 1.049 65 K CA 1.118 57.014 56.287 -0.650 0.000 0.979 65 K CB 0.285 32.206 32.500 -0.964 0.000 0.773 65 K HN 0.347 nan 8.250 nan 0.000 0.474 66 Y N -0.916 119.260 120.300 -0.206 0.000 2.471 66 Y HA 0.235 4.784 4.550 -0.001 0.000 0.249 66 Y C 1.161 177.097 175.900 0.061 0.000 1.116 66 Y CA 0.132 58.198 58.100 -0.057 0.000 1.240 66 Y CB 0.969 39.399 38.460 -0.049 0.000 1.251 66 Y HN 0.181 nan 8.280 nan 0.000 0.527 67 G N 1.153 109.998 108.800 0.075 0.000 2.143 67 G HA2 -0.311 3.649 3.960 -0.001 0.000 0.248 67 G HA3 -0.311 3.649 3.960 -0.001 0.000 0.248 67 G C -0.156 174.885 174.900 0.234 0.000 0.991 67 G CA 0.542 45.707 45.100 0.109 0.000 0.689 67 G HN 0.465 nan 8.290 nan 0.000 0.522 68 F N -1.895 118.077 119.950 0.037 0.000 2.626 68 F HA 0.815 5.343 4.527 0.002 0.000 0.311 68 F C -0.399 175.407 175.800 0.010 0.000 1.088 68 F CA -1.769 56.243 58.000 0.020 0.000 0.949 68 F CB 1.336 40.350 39.000 0.022 0.000 1.322 68 F HN 0.064 nan 8.300 nan 0.000 0.461 69 E N 4.093 124.351 120.200 0.097 0.000 2.152 69 E HA 0.327 4.677 4.350 -0.001 0.000 0.285 69 E C -2.465 174.197 176.600 0.103 0.000 1.043 69 E CA -2.226 54.168 56.400 -0.010 0.000 0.839 69 E CB 0.886 30.608 29.700 0.036 0.000 1.069 69 E HN 0.435 nan 8.360 nan 0.000 0.399 70 P HA 0.040 nan 4.420 nan 0.000 0.274 70 P C -0.662 176.696 177.300 0.095 0.000 1.231 70 P CA -0.223 62.940 63.100 0.105 0.000 0.790 70 P CB 0.730 32.389 31.700 -0.069 0.000 0.951 71 E N 1.928 122.211 120.200 0.137 0.000 2.351 71 E HA 0.128 4.478 4.350 -0.001 0.000 0.266 71 E C -0.549 176.101 176.600 0.082 0.000 1.031 71 E CA -0.308 56.154 56.400 0.103 0.000 0.911 71 E CB 0.136 29.905 29.700 0.115 0.000 0.986 71 E HN 0.214 nan 8.360 nan 0.000 0.446 72 I N 5.855 126.468 120.570 0.071 0.000 2.377 72 I HA 0.206 4.376 4.170 -0.001 0.000 0.293 72 I C 0.046 176.249 176.117 0.143 0.000 0.987 72 I CA -0.834 60.515 61.300 0.082 0.000 1.185 72 I CB 1.116 39.139 38.000 0.039 0.000 1.341 72 I HN 0.349 nan 8.210 nan 0.000 0.455 73 V N 3.280 123.295 119.914 0.169 0.000 2.604 73 V HA 0.554 4.674 4.120 -0.001 0.000 0.305 73 V C -0.168 176.059 176.094 0.222 0.000 1.043 73 V CA -1.090 61.316 62.300 0.175 0.000 0.888 73 V CB 1.891 33.800 31.823 0.143 0.000 0.995 73 V HN 0.782 nan 8.190 nan 0.000 0.429 74 K N 4.029 124.526 120.400 0.161 0.000 2.379 74 K HA 0.457 4.777 4.320 -0.001 0.000 0.284 74 K C -0.608 176.013 176.600 0.035 0.000 1.044 74 K CA -0.407 55.900 56.287 0.033 0.000 0.974 74 K CB 0.564 32.809 32.500 -0.425 0.000 0.962 74 K HN 0.808 nan 8.250 nan 0.000 0.474 75 I N 4.699 125.316 120.570 0.078 0.000 2.337 75 I HA 0.025 4.195 4.170 -0.001 0.000 0.291 75 I C 1.135 177.261 176.117 0.016 0.000 1.046 75 I CA -0.135 61.201 61.300 0.060 0.000 1.324 75 I CB 1.313 39.361 38.000 0.080 0.000 1.409 75 I HN 0.772 nan 8.210 nan 0.000 0.494 76 T N 0.886 115.446 114.554 0.010 0.000 3.084 76 T HA 0.258 4.607 4.350 -0.001 0.000 0.270 76 T C 0.024 174.736 174.700 0.020 0.000 1.008 76 T CA -0.457 61.639 62.100 -0.006 0.000 0.900 76 T CB -0.418 68.433 68.868 -0.028 0.000 1.084 76 T HN 0.694 nan 8.240 nan 0.000 0.538 77 N N -0.621 118.106 118.700 0.045 0.000 2.732 77 N HA 0.521 5.261 4.740 -0.001 0.000 0.259 77 N C -2.842 172.704 175.510 0.061 0.000 1.402 77 N CA -1.779 51.312 53.050 0.068 0.000 0.829 77 N CB 0.972 39.524 38.487 0.108 0.000 1.495 77 N HN -0.328 nan 8.380 nan 0.000 0.511 78 P HA -0.078 nan 4.420 nan 0.000 0.219 78 P C 0.169 177.344 177.300 -0.208 0.000 1.146 78 P CA 1.353 64.376 63.100 -0.128 0.000 0.808 78 P CB -0.088 31.459 31.700 -0.253 0.000 0.779 79 Y N -1.594 118.711 120.300 0.008 0.000 2.500 79 Y HA 0.223 4.773 4.550 -0.001 0.000 0.270 79 Y C 2.093 178.011 175.900 0.031 0.000 1.134 79 Y CA 0.581 58.691 58.100 0.015 0.000 1.293 79 Y CB -0.688 37.785 38.460 0.021 0.000 1.063 79 Y HN -0.026 nan 8.280 nan 0.000 0.534 80 G N 1.187 110.088 108.800 0.169 0.000 2.651 80 G HA2 -0.410 3.549 3.960 -0.001 0.000 0.315 80 G HA3 -0.410 3.549 3.960 -0.001 0.000 0.315 80 G C 0.926 175.927 174.900 0.167 0.000 1.258 80 G CA 0.808 45.991 45.100 0.138 0.000 1.002 80 G HN 0.396 nan 8.290 nan 0.000 0.551 81 K N 1.277 121.792 120.400 0.192 0.000 2.387 81 K HA 0.195 4.514 4.320 -0.001 0.000 0.198 81 K C 2.323 179.095 176.600 0.286 0.000 1.022 81 K CA 0.908 57.322 56.287 0.212 0.000 1.128 81 K CB 0.190 32.831 32.500 0.235 0.000 0.853 81 K HN 0.635 nan 8.250 nan 0.000 0.523 82 T N -1.447 113.288 114.554 0.303 0.000 3.118 82 T HA 0.054 4.404 4.350 -0.001 0.000 0.260 82 T C 1.494 176.333 174.700 0.232 0.000 1.139 82 T CA 0.437 62.748 62.100 0.351 0.000 1.085 82 T CB -0.103 68.902 68.868 0.228 0.000 0.934 82 T HN 0.115 nan 8.240 nan 0.000 0.518 83 L N -0.231 121.071 121.223 0.131 0.000 2.567 83 L HA 0.328 4.668 4.340 -0.001 0.000 0.225 83 L C 1.954 178.827 176.870 0.005 0.000 1.119 83 L CA 0.408 55.259 54.840 0.019 0.000 0.871 83 L CB 0.028 42.006 42.059 -0.136 0.000 1.036 83 L HN 0.204 nan 8.230 nan 0.000 0.459 84 D N -0.839 119.578 120.400 0.029 0.000 3.084 84 D HA 0.063 4.702 4.640 -0.001 0.000 0.294 84 D C 0.706 176.978 176.300 -0.047 0.000 1.165 84 D CA 0.412 54.406 54.000 -0.010 0.000 1.008 84 D CB 0.682 41.481 40.800 -0.001 0.000 1.266 84 D HN -0.197 nan 8.370 nan 0.000 0.449 85 V N 2.397 122.266 119.914 -0.074 0.000 2.686 85 V HA 0.185 4.305 4.120 -0.001 0.000 0.295 85 V C -0.267 175.622 176.094 -0.342 0.000 1.055 85 V CA -0.275 61.856 62.300 -0.282 0.000 1.050 85 V CB 1.324 32.836 31.823 -0.519 0.000 0.984 85 V HN 0.124 nan 8.190 nan 0.000 0.482 86 D N 3.576 123.764 120.400 -0.353 0.000 2.313 86 D HA 0.417 5.056 4.640 -0.001 0.000 0.239 86 D C -0.599 175.476 176.300 -0.375 0.000 1.142 86 D CA 0.214 54.074 54.000 -0.234 0.000 0.847 86 D CB 0.849 41.568 40.800 -0.136 0.000 1.082 86 D HN 0.250 nan 8.370 nan 0.000 0.480 87 F N 0.527 120.474 119.950 -0.005 0.000 2.458 87 F HA 0.210 4.737 4.527 -0.001 0.000 0.330 87 F C 1.829 177.598 175.800 -0.051 0.000 1.082 87 F CA -0.817 57.181 58.000 -0.003 0.000 0.995 87 F CB 1.791 40.808 39.000 0.029 0.000 1.170 87 F HN 0.271 nan 8.300 nan 0.000 0.478 88 E N 1.396 121.658 120.200 0.103 0.000 2.076 88 E HA -0.059 4.290 4.350 -0.001 0.000 0.190 88 E C -0.706 175.712 176.600 -0.304 0.000 0.979 88 E CA 1.114 57.417 56.400 -0.162 0.000 0.807 88 E CB 0.265 29.806 29.700 -0.265 0.000 0.761 88 E HN 0.543 nan 8.360 nan 0.000 0.454 89 Y N -0.551 119.824 120.300 0.126 0.000 2.499 89 Y HA 0.443 4.992 4.550 -0.001 0.000 0.347 89 Y C -0.904 175.012 175.900 0.026 0.000 0.987 89 Y CA -1.183 56.960 58.100 0.071 0.000 1.044 89 Y CB 1.841 40.332 38.460 0.052 0.000 1.245 89 Y HN -0.036 nan 8.280 nan 0.000 0.461 90 L N 3.329 124.654 121.223 0.169 0.000 2.372 90 L HA 0.691 5.031 4.340 -0.001 0.000 0.273 90 L C -1.569 175.326 176.870 0.042 0.000 0.989 90 L CA -0.763 54.090 54.840 0.022 0.000 0.841 90 L CB 1.212 43.265 42.059 -0.010 0.000 1.225 90 L HN 0.405 nan 8.230 nan 0.000 0.414 91 V N 6.114 126.032 119.914 0.007 0.000 2.383 91 V HA 0.691 4.811 4.120 -0.001 0.000 0.275 91 V C 0.000 176.079 176.094 -0.025 0.000 1.036 91 V CA -0.182 62.119 62.300 0.002 0.000 0.889 91 V CB 1.425 33.252 31.823 0.006 0.000 0.985 91 V HN 0.670 nan 8.190 nan 0.000 0.459 92 V N 2.275 122.162 119.914 -0.045 0.000 3.130 92 V HA 0.941 5.061 4.120 -0.001 0.000 0.310 92 V C -0.167 175.796 176.094 -0.219 0.000 1.158 92 V CA -0.533 61.705 62.300 -0.104 0.000 1.029 92 V CB 2.049 33.850 31.823 -0.037 0.000 1.057 92 V HN 0.817 nan 8.190 nan 0.000 0.436 93 S N 0.306 115.756 115.700 -0.416 0.000 2.767 93 S HA 0.696 5.165 4.470 -0.001 0.000 0.300 93 S C -2.073 172.214 174.600 -0.520 0.000 1.123 93 S CA -1.427 56.315 58.200 -0.765 0.000 0.992 93 S CB 1.478 63.619 63.200 -1.764 0.000 1.138 93 S HN 0.602 nan 8.310 nan 0.000 0.550 94 P HA -0.024 nan 4.420 nan 0.000 0.219 94 P C 0.843 178.052 177.300 -0.151 0.000 1.146 94 P CA 1.143 64.095 63.100 -0.247 0.000 0.808 94 P CB -0.028 31.572 31.700 -0.167 0.000 0.779 95 E N -1.295 118.762 120.200 -0.238 0.000 2.285 95 E HA -0.059 4.291 4.350 -0.001 0.000 0.194 95 E C 1.126 177.664 176.600 -0.105 0.000 0.997 95 E CA 1.482 57.818 56.400 -0.107 0.000 0.845 95 E CB -0.304 29.373 29.700 -0.038 0.000 0.782 95 E HN 0.386 nan 8.360 nan 0.000 0.491 96 T N -2.749 111.712 114.554 -0.155 0.000 3.040 96 T HA 0.029 4.378 4.350 -0.001 0.000 0.266 96 T C 1.272 175.938 174.700 -0.056 0.000 1.005 96 T CA -0.470 61.561 62.100 -0.115 0.000 0.906 96 T CB -0.159 68.619 68.868 -0.150 0.000 1.082 96 T HN 0.093 nan 8.240 nan 0.000 0.531 97 Y N 2.604 122.812 120.300 -0.154 0.000 2.200 97 Y HA 0.068 4.617 4.550 -0.001 0.000 0.290 97 Y C 2.100 177.951 175.900 -0.082 0.000 1.137 97 Y CA 1.356 59.387 58.100 -0.115 0.000 1.163 97 Y CB -0.179 38.214 38.460 -0.112 0.000 0.988 97 Y HN 0.264 nan 8.280 nan 0.000 0.518 98 E N -0.635 119.476 120.200 -0.149 0.000 2.110 98 E HA -0.270 4.080 4.350 -0.001 0.000 0.193 98 E C 2.059 178.533 176.600 -0.211 0.000 0.988 98 E CA 1.531 57.802 56.400 -0.214 0.000 0.804 98 E CB -0.254 29.389 29.700 -0.095 0.000 0.745 98 E HN 0.463 nan 8.360 nan 0.000 0.458 99 M N 0.642 120.140 119.600 -0.170 0.000 2.175 99 M HA -0.044 4.435 4.480 -0.001 0.000 0.264 99 M C 2.025 178.220 176.300 -0.175 0.000 1.063 99 M CA 1.470 56.661 55.300 -0.181 0.000 1.119 99 M CB -0.130 32.361 32.600 -0.182 0.000 1.377 99 M HN 0.068 nan 8.290 nan 0.000 0.415 100 A N 0.232 122.948 122.820 -0.174 0.000 1.908 100 A HA -0.152 4.168 4.320 -0.001 0.000 0.218 100 A C 2.150 179.637 177.584 -0.161 0.000 1.181 100 A CA 1.944 53.897 52.037 -0.140 0.000 0.627 100 A CB -1.201 17.731 19.000 -0.113 0.000 0.818 100 A HN 0.584 nan 8.150 nan 0.000 0.445 101 L N -0.957 120.094 121.223 -0.286 0.000 2.083 101 L HA -0.210 4.129 4.340 -0.001 0.000 0.209 101 L C 2.603 179.408 176.870 -0.108 0.000 1.083 101 L CA 1.837 56.539 54.840 -0.229 0.000 0.752 101 L CB -0.425 41.443 42.059 -0.317 0.000 0.899 101 L HN 0.363 nan 8.230 nan 0.000 0.433 102 K N 1.073 121.414 120.400 -0.099 0.000 2.057 102 K HA -0.148 4.172 4.320 -0.001 0.000 0.207 102 K C 1.860 178.513 176.600 0.088 0.000 1.049 102 K CA 1.502 57.778 56.287 -0.020 0.000 0.931 102 K CB -0.356 32.109 32.500 -0.059 0.000 0.714 102 K HN 0.152 nan 8.250 nan 0.000 0.440 103 I N 1.031 121.645 120.570 0.074 0.000 2.151 103 I HA -0.361 3.808 4.170 -0.001 0.000 0.243 103 I C 1.838 178.026 176.117 0.118 0.000 1.080 103 I CA 1.470 62.883 61.300 0.188 0.000 1.339 103 I CB -0.414 37.660 38.000 0.123 0.000 1.039 103 I HN 0.273 nan 8.210 nan 0.000 0.409 104 N N 0.341 119.070 118.700 0.049 0.000 2.244 104 N HA -0.164 4.575 4.740 -0.001 0.000 0.183 104 N C 1.845 177.372 175.510 0.027 0.000 1.016 104 N CA 1.076 54.146 53.050 0.033 0.000 0.866 104 N CB -0.187 38.306 38.487 0.011 0.000 0.980 104 N HN 0.463 nan 8.380 nan 0.000 0.430 105 Q N 0.378 120.193 119.800 0.025 0.000 2.050 105 Q HA -0.045 4.295 4.340 -0.001 0.000 0.202 105 Q C 1.709 177.724 176.000 0.025 0.000 0.980 105 Q CA 1.050 56.865 55.803 0.019 0.000 0.840 105 Q CB 0.098 28.846 28.738 0.016 0.000 0.898 105 Q HN 0.177 nan 8.270 nan 0.000 0.424 106 K N 0.628 121.057 120.400 0.049 0.000 2.097 106 K HA -0.069 4.251 4.320 -0.001 0.000 0.205 106 K C 2.022 178.611 176.600 -0.017 0.000 1.050 106 K CA 0.959 57.251 56.287 0.009 0.000 0.938 106 K CB -0.170 32.319 32.500 -0.018 0.000 0.718 106 K HN 0.181 nan 8.250 nan 0.000 0.442 107 R N 0.918 121.423 120.500 0.008 0.000 2.083 107 R HA -0.165 4.175 4.340 -0.001 0.000 0.237 107 R C 2.345 178.643 176.300 -0.004 0.000 1.137 107 R CA 1.623 57.724 56.100 0.002 0.000 0.951 107 R CB -0.209 30.108 30.300 0.027 0.000 0.851 107 R HN 0.368 nan 8.270 nan 0.000 0.434 108 E N 0.985 121.186 120.200 0.002 0.000 2.077 108 E HA -0.216 4.133 4.350 -0.001 0.000 0.193 108 E C 1.609 178.204 176.600 -0.008 0.000 0.989 108 E CA 1.319 57.718 56.400 -0.002 0.000 0.800 108 E CB 0.148 29.848 29.700 0.001 0.000 0.746 108 E HN 0.375 nan 8.360 nan 0.000 0.452 109 E N 0.097 120.291 120.200 -0.011 0.000 2.110 109 E HA -0.167 4.183 4.350 -0.001 0.000 0.193 109 E C 2.102 178.688 176.600 -0.023 0.000 0.988 109 E CA 0.904 57.295 56.400 -0.016 0.000 0.804 109 E CB 0.011 29.700 29.700 -0.017 0.000 0.745 109 E HN 0.359 nan 8.360 nan 0.000 0.458 110 L N -0.753 120.452 121.223 -0.030 0.000 2.418 110 L HA 0.104 4.444 4.340 -0.001 0.000 0.218 110 L C 1.245 178.099 176.870 -0.028 0.000 1.125 110 L CA 0.464 55.282 54.840 -0.036 0.000 0.835 110 L CB 0.114 42.142 42.059 -0.051 0.000 0.953 110 L HN 0.289 nan 8.230 nan 0.000 0.454 111 G N 0.444 109.231 108.800 -0.021 0.000 2.164 111 G HA2 -0.175 3.785 3.960 -0.001 0.000 0.212 111 G HA3 -0.175 3.785 3.960 -0.001 0.000 0.212 111 G C -0.131 174.758 174.900 -0.018 0.000 1.031 111 G CA -0.412 44.677 45.100 -0.018 0.000 0.730 111 G HN 0.095 nan 8.290 nan 0.000 0.501 112 K N 0.301 120.692 120.400 -0.015 0.000 2.156 112 K HA 0.492 4.811 4.320 -0.001 0.000 0.254 112 K C 0.914 177.510 176.600 -0.006 0.000 0.950 112 K CA -0.918 55.361 56.287 -0.013 0.000 0.849 112 K CB 1.700 34.194 32.500 -0.009 0.000 1.100 112 K HN 0.670 nan 8.250 nan 0.000 0.434 113 R N 0.843 121.338 120.500 -0.008 0.000 2.643 113 R HA 0.167 4.507 4.340 -0.001 0.000 0.270 113 R C -0.197 176.107 176.300 0.007 0.000 1.061 113 R CA -0.155 55.942 56.100 -0.005 0.000 1.107 113 R CB 0.421 30.713 30.300 -0.013 0.000 0.999 113 R HN 0.303 nan 8.270 nan 0.000 0.460 114 K N 2.100 122.505 120.400 0.008 0.000 2.319 114 K HA 0.131 4.451 4.320 -0.001 0.000 0.265 114 K C -0.010 176.603 176.600 0.021 0.000 1.000 114 K CA -0.086 56.212 56.287 0.019 0.000 0.943 114 K CB 0.519 33.029 32.500 0.015 0.000 0.950 114 K HN 0.457 nan 8.250 nan 0.000 0.485 115 I N 1.265 121.861 120.570 0.042 0.000 2.428 115 I HA 0.079 4.248 4.170 -0.001 0.000 0.296 115 I C 0.290 176.433 176.117 0.043 0.000 0.985 115 I CA -0.588 60.742 61.300 0.049 0.000 1.260 115 I CB 1.733 39.795 38.000 0.104 0.000 1.389 115 I HN 0.468 nan 8.210 nan 0.000 0.484 116 T N 6.766 121.332 114.554 0.021 0.000 2.769 116 T HA 0.337 4.687 4.350 -0.001 0.000 0.293 116 T C 0.164 174.976 174.700 0.187 0.000 0.931 116 T CA -0.059 62.098 62.100 0.096 0.000 1.139 116 T CB -0.211 68.713 68.868 0.092 0.000 0.881 116 T HN 0.239 nan 8.240 nan 0.000 0.532 117 I N 3.640 124.303 120.570 0.154 0.000 2.395 117 I HA 0.246 4.416 4.170 -0.001 0.000 0.289 117 I C -0.076 176.137 176.117 0.159 0.000 1.023 117 I CA -0.581 60.812 61.300 0.155 0.000 1.350 117 I CB 1.065 39.159 38.000 0.158 0.000 1.409 117 I HN 0.253 nan 8.210 nan 0.000 0.507 118 V N 7.090 127.075 119.914 0.119 0.000 2.304 118 V HA 0.242 4.361 4.120 -0.001 0.000 0.278 118 V C 0.089 176.186 176.094 0.005 0.000 1.018 118 V CA -0.782 61.544 62.300 0.043 0.000 0.814 118 V CB 1.127 32.938 31.823 -0.020 0.000 1.021 118 V HN 0.621 nan 8.190 nan 0.000 0.440 119 K N 4.225 124.603 120.400 -0.036 0.000 2.253 119 K HA 0.582 4.901 4.320 -0.001 0.000 0.277 119 K C -1.015 175.509 176.600 -0.128 0.000 1.053 119 K CA -0.409 55.807 56.287 -0.118 0.000 0.892 119 K CB 1.475 33.789 32.500 -0.311 0.000 1.102 119 K HN 0.477 nan 8.250 nan 0.000 0.469 120 V N 4.355 124.195 119.914 -0.124 0.000 2.350 120 V HA 0.078 4.198 4.120 -0.001 0.000 0.276 120 V C -0.544 175.492 176.094 -0.097 0.000 1.028 120 V CA -0.807 61.450 62.300 -0.071 0.000 0.860 120 V CB 1.188 33.005 31.823 -0.010 0.000 0.990 120 V HN 0.740 nan 8.190 nan 0.000 0.453 121 D N 5.947 126.318 120.400 -0.048 0.000 2.416 121 D HA 0.078 4.718 4.640 -0.001 0.000 0.240 121 D C 0.735 177.129 176.300 0.157 0.000 1.250 121 D CA -0.280 53.718 54.000 -0.005 0.000 0.967 121 D CB 0.430 41.219 40.800 -0.018 0.000 1.059 121 D HN 0.764 nan 8.370 nan 0.000 0.512 122 W N 3.147 124.424 121.300 -0.039 0.000 3.180 122 W HA 0.131 4.790 4.660 -0.001 0.000 0.254 122 W C 0.163 176.652 176.519 -0.051 0.000 1.318 122 W CA -0.858 56.468 57.345 -0.031 0.000 1.608 122 W CB -1.141 28.308 29.460 -0.019 0.000 1.124 122 W HN 0.220 nan 8.180 nan 0.000 0.694 123 M N 0.545 120.329 119.600 0.306 0.000 2.303 123 M HA -0.262 4.218 4.480 -0.001 0.000 0.189 123 M C -0.222 175.999 176.300 -0.132 0.000 0.688 123 M CA 0.814 56.155 55.300 0.068 0.000 0.479 123 M CB -1.323 31.293 32.600 0.028 0.000 1.094 123 M HN -0.069 nan 8.290 nan 0.000 0.907 133 S N 0.235 115.927 115.700 -0.013 0.000 2.565 133 S HA 0.662 5.132 4.470 -0.001 0.000 0.274 133 S C -0.279 174.324 174.600 0.004 0.000 1.144 133 S CA -0.294 57.906 58.200 -0.001 0.000 0.849 133 S CB 0.500 63.703 63.200 0.006 0.000 1.103 133 S HN 2.066 nan 8.310 nan 0.000 0.455 134 T N -0.118 114.441 114.554 0.009 0.000 2.906 134 T HA 0.281 4.630 4.350 -0.001 0.000 0.320 134 T C 0.373 175.083 174.700 0.017 0.000 1.088 134 T CA -0.391 61.715 62.100 0.011 0.000 1.120 134 T CB 0.107 68.982 68.868 0.013 0.000 1.000 134 T HN 0.884 nan 8.240 nan 0.000 0.550 135 R N 1.131 121.640 120.500 0.016 0.000 2.590 135 R HA 0.389 4.729 4.340 -0.001 0.000 0.274 135 R C -0.621 175.696 176.300 0.028 0.000 1.061 135 R CA -0.261 55.852 56.100 0.020 0.000 1.081 135 R CB 0.070 30.379 30.300 0.015 0.000 0.984 135 R HN 0.715 nan 8.270 nan 0.000 0.448 136 I N 4.457 125.051 120.570 0.039 0.000 2.406 136 I HA 0.221 4.391 4.170 -0.001 0.000 0.290 136 I C -0.174 175.972 176.117 0.047 0.000 0.999 136 I CA -0.810 60.520 61.300 0.049 0.000 1.124 136 I CB 1.917 39.960 38.000 0.071 0.000 1.289 136 I HN 0.388 nan 8.210 nan 0.000 0.441 137 K N 6.725 127.148 120.400 0.038 0.000 2.315 137 K HA 0.238 4.558 4.320 -0.001 0.000 0.291 137 K C -0.248 176.374 176.600 0.036 0.000 1.074 137 K CA -0.564 55.738 56.287 0.024 0.000 0.936 137 K CB 0.290 32.800 32.500 0.016 0.000 1.049 137 K HN 0.344 nan 8.250 nan 0.000 0.471 138 R N 1.138 121.646 120.500 0.013 0.000 2.543 138 R HA 0.422 4.762 4.340 -0.001 0.000 0.277 138 R C 0.872 177.101 176.300 -0.117 0.000 1.074 138 R CA -0.066 56.029 56.100 -0.008 0.000 1.076 138 R CB 0.371 30.604 30.300 -0.111 0.000 0.993 138 R HN 0.904 nan 8.270 nan 0.000 0.459 139 G N 1.123 109.921 108.800 -0.003 0.000 2.368 139 G HA2 -0.009 3.950 3.960 -0.001 0.000 0.302 139 G HA3 -0.009 3.950 3.960 -0.001 0.000 0.302 139 G C -1.477 173.602 174.900 0.298 0.000 1.329 139 G CA -0.982 44.131 45.100 0.021 0.000 0.935 139 G HN 0.417 nan 8.290 nan 0.000 0.590 140 E N -0.570 119.781 120.200 0.252 0.000 2.319 140 E HA 0.485 4.835 4.350 -0.001 0.000 0.268 140 E C 1.477 178.139 176.600 0.104 0.000 1.050 140 E CA -0.154 56.355 56.400 0.182 0.000 0.878 140 E CB 1.805 31.602 29.700 0.161 0.000 1.066 140 E HN 0.582 nan 8.360 nan 0.000 0.406 141 I N -1.293 119.324 120.570 0.078 0.000 2.867 141 I HA -0.030 4.140 4.170 -0.001 0.000 0.265 141 I C 0.496 176.637 176.117 0.039 0.000 1.162 141 I CA -0.230 61.102 61.300 0.052 0.000 1.471 141 I CB -0.302 37.725 38.000 0.045 0.000 1.123 141 I HN 0.428 nan 8.210 nan 0.000 0.440 142 D N 0.000 120.423 120.400 0.038 0.000 6.856 142 D HA 0.000 4.640 4.640 -0.001 0.000 0.175 142 D CA 0.000 54.016 54.000 0.027 0.000 0.868 142 D CB 0.000 40.814 40.800 0.024 0.000 0.688 142 D HN 0.000 nan 8.370 nan 0.000 0.683