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 2p9j_1_C DATA FIRST_RESID 1 DATA SEQUENCE ALRDRVKKLK LLIXDIDGVL TDGKLYYTEH GETIKVFNVL DGIGIKLLQK DATA SEQUENCE XGITLAVISG RDSAPLITRL KELGVEEIYT GSYKKLEIYE KIKEKYSLKD DATA SEQUENCE EEIGFIGDDV VDIEVXKKVG FPVAVRNAVE EVRKVAVYIT QRNGGEGALR DATA SEQUENCE EVAELIHFLK ND 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 A HA 0.000 nan 4.320 nan 0.000 0.244 1 A C 0.000 177.596 177.584 0.020 0.000 1.274 1 A CA 0.000 52.049 52.037 0.020 0.000 0.836 1 A CB 0.000 19.021 19.000 0.034 0.000 0.831 2 L N 0.903 122.142 121.223 0.026 0.000 3.530 2 L HA -0.315 4.024 4.340 -0.001 0.000 0.357 2 L C 2.058 178.876 176.870 -0.087 0.000 2.051 2 L CA 3.411 58.255 54.840 0.006 0.000 2.804 2 L CB -1.117 40.984 42.059 0.071 0.000 1.640 2 L HN 0.963 nan 8.230 nan 0.000 0.757 3 R N -0.470 119.990 120.500 -0.067 0.000 2.073 3 R HA -0.125 4.214 4.340 -0.001 0.000 0.234 3 R C 1.556 177.779 176.300 -0.128 0.000 1.134 3 R CA 1.813 57.844 56.100 -0.114 0.000 0.952 3 R CB -0.425 29.817 30.300 -0.098 0.000 0.850 3 R HN 0.662 nan 8.270 nan 0.000 0.433 4 D N -0.156 120.192 120.400 -0.087 0.000 2.194 4 D HA -0.068 4.571 4.640 -0.001 0.000 0.204 4 D C 1.930 178.182 176.300 -0.081 0.000 0.964 4 D CA 0.622 54.577 54.000 -0.075 0.000 0.846 4 D CB -0.067 40.707 40.800 -0.043 0.000 0.962 4 D HN 0.184 nan 8.370 nan 0.000 0.490 5 R N 0.602 121.053 120.500 -0.082 0.000 2.105 5 R HA -0.081 4.259 4.340 -0.001 0.000 0.239 5 R C 2.269 178.457 176.300 -0.187 0.000 1.135 5 R CA 0.762 56.815 56.100 -0.078 0.000 0.967 5 R CB -0.100 30.186 30.300 -0.024 0.000 0.861 5 R HN 0.068 nan 8.270 nan 0.000 0.442 6 V N 0.605 120.327 119.914 -0.321 0.000 2.878 6 V HA -0.099 4.021 4.120 -0.001 0.000 0.250 6 V C 1.799 177.753 176.094 -0.233 0.000 1.075 6 V CA 1.220 63.262 62.300 -0.429 0.000 1.096 6 V CB -0.123 31.355 31.823 -0.575 0.000 0.724 6 V HN 0.235 nan 8.190 nan 0.000 0.467 7 K N 0.307 120.604 120.400 -0.173 0.000 2.211 7 K HA -0.121 4.198 4.320 -0.001 0.000 0.203 7 K C 1.946 178.496 176.600 -0.083 0.000 1.050 7 K CA 1.077 57.291 56.287 -0.122 0.000 0.945 7 K CB -0.098 32.337 32.500 -0.108 0.000 0.732 7 K HN 0.370 nan 8.250 nan 0.000 0.451 8 K N 0.411 120.768 120.400 -0.071 0.000 2.486 8 K HA -0.012 4.307 4.320 -0.001 0.000 0.194 8 K C 0.016 176.604 176.600 -0.019 0.000 1.033 8 K CA 0.017 56.283 56.287 -0.034 0.000 1.004 8 K CB 0.119 32.611 32.500 -0.013 0.000 0.798 8 K HN -0.038 nan 8.250 nan 0.000 0.495 9 L N 1.465 122.666 121.223 -0.037 0.000 2.360 9 L HA 0.018 4.357 4.340 -0.001 0.000 0.276 9 L C 0.536 177.402 176.870 -0.006 0.000 1.121 9 L CA 0.880 55.716 54.840 -0.007 0.000 0.845 9 L CB 0.646 42.690 42.059 -0.025 0.000 1.143 9 L HN -0.062 nan 8.230 nan 0.000 0.452 10 K N 4.430 124.833 120.400 0.006 0.000 2.464 10 K HA 0.326 4.646 4.320 -0.001 0.000 0.206 10 K C -0.684 175.896 176.600 -0.033 0.000 1.186 10 K CA -0.137 56.144 56.287 -0.010 0.000 0.990 10 K CB 0.917 33.415 32.500 -0.003 0.000 1.003 10 K HN 0.473 nan 8.250 nan 0.000 0.562 11 L N 1.489 122.699 121.223 -0.022 0.000 2.493 11 L HA 0.430 4.769 4.340 -0.001 0.000 0.265 11 L C -2.073 174.805 176.870 0.013 0.000 0.954 11 L CA -1.034 53.773 54.840 -0.055 0.000 0.844 11 L CB 1.894 43.868 42.059 -0.142 0.000 1.302 11 L HN -0.137 nan 8.230 nan 0.000 0.405 12 L N 5.383 126.605 121.223 -0.001 0.000 2.333 12 L HA 0.647 4.987 4.340 -0.001 0.000 0.280 12 L C -0.697 176.149 176.870 -0.040 0.000 1.004 12 L CA 0.016 54.865 54.840 0.015 0.000 0.820 12 L CB 1.427 43.502 42.059 0.026 0.000 1.247 12 L HN 0.517 nan 8.230 nan 0.000 0.416 16 I N -0.206 120.395 120.570 0.052 0.000 3.098 16 I HA 0.024 4.194 4.170 -0.001 0.000 0.241 16 I C 0.391 176.547 176.117 0.065 0.000 1.081 16 I CA 0.851 62.203 61.300 0.086 0.000 1.487 16 I CB -0.450 37.623 38.000 0.122 0.000 1.366 16 I HN 0.262 nan 8.210 nan 0.000 0.463 17 D N 2.000 122.433 120.400 0.055 0.000 2.382 17 D HA 0.301 4.941 4.640 -0.001 0.000 0.259 17 D C 1.182 177.504 176.300 0.036 0.000 1.224 17 D CA 1.119 55.142 54.000 0.038 0.000 0.894 17 D CB 0.979 41.806 40.800 0.045 0.000 1.127 17 D HN 0.587 nan 8.370 nan 0.000 0.487 18 G N 1.326 110.142 108.800 0.026 0.000 2.217 18 G HA2 -0.301 3.658 3.960 -0.001 0.000 0.246 18 G HA3 -0.301 3.658 3.960 -0.001 0.000 0.246 18 G C 0.865 175.781 174.900 0.027 0.000 0.990 18 G CA 0.261 45.376 45.100 0.025 0.000 0.627 18 G HN 0.475 nan 8.290 nan 0.000 0.522 19 V N -0.526 119.406 119.914 0.031 0.000 2.950 19 V HA 0.352 4.472 4.120 -0.001 0.000 0.231 19 V C 2.147 178.270 176.094 0.048 0.000 1.205 19 V CA 1.400 63.718 62.300 0.029 0.000 1.239 19 V CB 0.002 31.831 31.823 0.009 0.000 1.050 19 V HN 0.148 nan 8.190 nan 0.000 0.498 20 L N 0.086 121.354 121.223 0.076 0.000 2.529 20 L HA 0.246 4.585 4.340 -0.001 0.000 0.223 20 L C 0.728 177.658 176.870 0.101 0.000 1.113 20 L CA 1.301 56.226 54.840 0.142 0.000 0.861 20 L CB -0.286 41.928 42.059 0.259 0.000 1.012 20 L HN 0.358 nan 8.230 nan 0.000 0.461 21 T N -2.075 112.490 114.554 0.019 0.000 2.916 21 T HA 0.214 4.564 4.350 -0.001 0.000 0.292 21 T C 0.337 175.034 174.700 -0.005 0.000 1.064 21 T CA -0.399 61.671 62.100 -0.050 0.000 1.011 21 T CB 1.854 70.651 68.868 -0.118 0.000 1.152 21 T HN 0.060 nan 8.240 nan 0.000 0.510 22 D N -0.481 119.919 120.400 0.001 0.000 2.363 22 D HA 0.190 4.830 4.640 -0.001 0.000 0.226 22 D C 1.492 177.800 176.300 0.014 0.000 1.020 22 D CA 0.697 54.706 54.000 0.015 0.000 0.892 22 D CB -0.418 40.396 40.800 0.024 0.000 0.900 22 D HN 0.961 nan 8.370 nan 0.000 0.531 23 G N -0.275 108.534 108.800 0.014 0.000 2.176 23 G HA2 -0.282 3.677 3.960 -0.001 0.000 0.232 23 G HA3 -0.282 3.677 3.960 -0.001 0.000 0.232 23 G C 0.178 175.088 174.900 0.017 0.000 0.986 23 G CA -0.023 45.087 45.100 0.016 0.000 0.643 23 G HN 0.455 nan 8.290 nan 0.000 0.522 24 K N 0.084 120.498 120.400 0.023 0.000 2.237 24 K HA 0.616 4.936 4.320 -0.001 0.000 0.270 24 K C 0.129 176.764 176.600 0.058 0.000 1.015 24 K CA -0.063 56.221 56.287 -0.005 0.000 0.949 24 K CB 0.763 33.229 32.500 -0.057 0.000 0.976 24 K HN 0.226 nan 8.250 nan 0.000 0.472 25 L N 3.679 124.920 121.223 0.030 0.000 2.342 25 L HA 0.333 4.672 4.340 -0.001 0.000 0.276 25 L C -1.010 175.962 176.870 0.171 0.000 0.997 25 L CA -0.828 54.111 54.840 0.165 0.000 0.838 25 L CB 0.636 42.857 42.059 0.269 0.000 1.224 25 L HN 0.531 nan 8.230 nan 0.000 0.416 26 Y N 2.476 122.820 120.300 0.073 0.000 2.504 26 Y HA 0.293 4.842 4.550 -0.001 0.000 0.351 26 Y C -0.317 175.616 175.900 0.056 0.000 0.988 26 Y CA -0.282 57.859 58.100 0.068 0.000 1.239 26 Y CB 0.380 38.839 38.460 -0.002 0.000 1.128 26 Y HN 0.365 nan 8.280 nan 0.000 0.525 27 Y N 1.708 122.047 120.300 0.066 0.000 2.342 27 Y HA 0.324 4.874 4.550 -0.001 0.000 0.334 27 Y C 0.745 176.665 175.900 0.033 0.000 1.067 27 Y CA -0.474 57.649 58.100 0.040 0.000 1.128 27 Y CB 1.689 40.150 38.460 0.003 0.000 1.200 27 Y HN 0.493 nan 8.280 nan 0.000 0.464 28 T N 1.296 115.909 114.554 0.098 0.000 2.889 28 T HA 0.088 4.438 4.350 -0.001 0.000 0.278 28 T C 1.256 175.968 174.700 0.020 0.000 0.995 28 T CA -0.620 61.511 62.100 0.052 0.000 0.966 28 T CB 1.068 69.953 68.868 0.027 0.000 1.237 28 T HN 0.815 nan 8.240 nan 0.000 0.591 29 E N -0.271 119.868 120.200 -0.101 0.000 2.160 29 E HA -0.187 4.163 4.350 -0.001 0.000 0.195 29 E C 0.397 176.807 176.600 -0.318 0.000 0.991 29 E CA 1.261 57.506 56.400 -0.258 0.000 0.810 29 E CB 0.020 29.454 29.700 -0.442 0.000 0.742 29 E HN 0.485 nan 8.360 nan 0.000 0.466 30 H N -0.615 118.480 119.070 0.042 0.000 2.524 30 H HA 0.321 4.876 4.556 -0.001 0.000 0.297 30 H C 0.807 176.131 175.328 -0.006 0.000 1.115 30 H CA 0.508 56.571 56.048 0.025 0.000 1.027 30 H CB 0.389 30.157 29.762 0.011 0.000 1.591 30 H HN 0.317 nan 8.280 nan 0.000 0.543 31 G N 1.137 109.968 108.800 0.053 0.000 2.545 31 G HA2 -0.238 3.722 3.960 -0.001 0.000 0.216 31 G HA3 -0.238 3.722 3.960 -0.001 0.000 0.216 31 G C -0.309 174.265 174.900 -0.543 0.000 1.314 31 G CA -0.714 44.285 45.100 -0.169 0.000 0.906 31 G HN 0.350 nan 8.290 nan 0.000 0.563 32 E N 0.534 120.276 120.200 -0.763 0.000 1.858 32 E HA 0.394 4.743 4.350 -0.001 0.000 0.267 32 E C 1.015 177.477 176.600 -0.229 0.000 1.215 32 E CA 0.521 56.556 56.400 -0.608 0.000 0.952 32 E CB -0.163 29.244 29.700 -0.488 0.000 1.058 32 E HN 0.438 nan 8.360 nan 0.000 0.407 33 T N 3.814 118.281 114.554 -0.146 0.000 3.037 33 T HA 0.200 4.550 4.350 -0.001 0.000 0.252 33 T C 0.554 175.235 174.700 -0.033 0.000 1.073 33 T CA 0.200 62.269 62.100 -0.053 0.000 1.091 33 T CB 0.285 69.146 68.868 -0.012 0.000 0.935 33 T HN 0.336 nan 8.240 nan 0.000 0.488 34 I N 1.343 121.893 120.570 -0.033 0.000 2.474 34 I HA 0.506 4.675 4.170 -0.001 0.000 0.294 34 I C -0.426 175.616 176.117 -0.124 0.000 1.005 34 I CA -0.910 60.345 61.300 -0.074 0.000 1.113 34 I CB 2.132 40.073 38.000 -0.098 0.000 1.289 34 I HN -0.229 nan 8.210 nan 0.000 0.436 35 K N 4.820 125.112 120.400 -0.179 0.000 2.507 35 K HA 0.621 4.941 4.320 -0.001 0.000 0.251 35 K C -1.600 174.714 176.600 -0.475 0.000 0.943 35 K CA -0.538 55.570 56.287 -0.297 0.000 0.794 35 K CB 2.175 34.554 32.500 -0.201 0.000 1.188 35 K HN 0.379 nan 8.250 nan 0.000 0.428 36 V N 5.596 125.144 119.914 -0.610 0.000 2.394 36 V HA 0.495 4.614 4.120 -0.001 0.000 0.282 36 V C -0.528 175.216 176.094 -0.584 0.000 1.031 36 V CA -0.498 61.513 62.300 -0.482 0.000 0.881 36 V CB 0.472 32.052 31.823 -0.405 0.000 0.982 36 V HN 0.594 nan 8.190 nan 0.000 0.451 37 F N 2.209 122.128 119.950 -0.051 0.000 2.671 37 F HA 0.538 5.064 4.527 -0.001 0.000 0.373 37 F C 0.507 176.296 175.800 -0.018 0.000 1.122 37 F CA -0.938 57.048 58.000 -0.025 0.000 1.082 37 F CB 1.156 40.141 39.000 -0.025 0.000 1.399 37 F HN 0.354 nan 8.300 nan 0.000 0.509 38 N N 0.275 119.107 118.700 0.221 0.000 2.372 38 N HA 0.169 4.909 4.740 -0.001 0.000 0.285 38 N C 0.400 175.962 175.510 0.087 0.000 1.008 38 N CA -0.113 53.005 53.050 0.113 0.000 0.880 38 N CB 2.249 40.785 38.487 0.082 0.000 1.239 38 N HN 0.549 nan 8.380 nan 0.000 0.484 39 V N 5.132 125.080 119.914 0.056 0.000 2.568 39 V HA -0.165 3.955 4.120 -0.001 0.000 0.253 39 V C 2.071 178.177 176.094 0.019 0.000 1.072 39 V CA 1.615 63.933 62.300 0.030 0.000 1.084 39 V CB -0.297 31.538 31.823 0.020 0.000 0.676 39 V HN 0.644 nan 8.190 nan 0.000 0.469 40 L N -0.513 120.725 121.223 0.025 0.000 2.141 40 L HA -0.111 4.228 4.340 -0.001 0.000 0.209 40 L C 2.314 179.195 176.870 0.018 0.000 1.094 40 L CA 1.620 56.471 54.840 0.019 0.000 0.763 40 L CB -0.739 41.333 42.059 0.023 0.000 0.908 40 L HN 0.320 nan 8.230 nan 0.000 0.437 41 D N 0.266 120.684 120.400 0.030 0.000 2.144 41 D HA -0.108 4.532 4.640 -0.001 0.000 0.200 41 D C 2.168 178.468 176.300 -0.001 0.000 0.978 41 D CA 1.405 55.421 54.000 0.027 0.000 0.833 41 D CB -0.243 40.592 40.800 0.058 0.000 0.961 41 D HN 0.308 nan 8.370 nan 0.000 0.470 42 G N 1.082 109.874 108.800 -0.013 0.000 2.422 42 G HA2 -0.193 3.767 3.960 -0.001 0.000 0.218 42 G HA3 -0.193 3.767 3.960 -0.001 0.000 0.218 42 G C 1.564 176.446 174.900 -0.031 0.000 1.146 42 G CA 0.251 45.328 45.100 -0.040 0.000 0.769 42 G HN 0.176 nan 8.290 nan 0.000 0.547 43 I N 1.677 122.235 120.570 -0.020 0.000 2.286 43 I HA -0.017 4.153 4.170 -0.001 0.000 0.245 43 I C 3.037 179.141 176.117 -0.022 0.000 1.104 43 I CA 1.239 62.526 61.300 -0.022 0.000 1.397 43 I CB -1.585 36.404 38.000 -0.019 0.000 1.072 43 I HN 0.220 nan 8.210 nan 0.000 0.417 44 G N 1.092 109.885 108.800 -0.013 0.000 2.422 44 G HA2 -0.200 3.759 3.960 -0.001 0.000 0.218 44 G HA3 -0.200 3.759 3.960 -0.001 0.000 0.218 44 G C 1.872 176.768 174.900 -0.007 0.000 1.146 44 G CA 0.424 45.520 45.100 -0.007 0.000 0.769 44 G HN 0.310 nan 8.290 nan 0.000 0.547 45 I N 0.287 120.848 120.570 -0.014 0.000 2.179 45 I HA -0.137 4.033 4.170 -0.001 0.000 0.242 45 I C 2.580 178.684 176.117 -0.021 0.000 1.088 45 I CA 1.054 62.342 61.300 -0.021 0.000 1.357 45 I CB 0.044 38.021 38.000 -0.038 0.000 1.051 45 I HN 0.014 nan 8.210 nan 0.000 0.409 46 K N 0.087 120.472 120.400 -0.025 0.000 2.155 46 K HA -0.090 4.229 4.320 -0.001 0.000 0.203 46 K C 1.996 178.586 176.600 -0.017 0.000 1.052 46 K CA 0.955 57.228 56.287 -0.023 0.000 0.948 46 K CB -0.585 31.899 32.500 -0.026 0.000 0.728 46 K HN 0.208 nan 8.250 nan 0.000 0.448 47 L N 1.266 122.477 121.223 -0.019 0.000 2.046 47 L HA -0.085 4.254 4.340 -0.001 0.000 0.208 47 L C 2.047 178.920 176.870 0.006 0.000 1.077 47 L CA 1.374 56.203 54.840 -0.019 0.000 0.747 47 L CB -0.465 41.568 42.059 -0.044 0.000 0.896 47 L HN 0.024 nan 8.230 nan 0.000 0.432 48 L N -1.062 120.166 121.223 0.009 0.000 2.093 48 L HA -0.221 4.118 4.340 -0.001 0.000 0.208 48 L C 2.627 179.502 176.870 0.009 0.000 1.085 48 L CA 1.309 56.160 54.840 0.017 0.000 0.755 48 L CB -0.550 41.517 42.059 0.015 0.000 0.904 48 L HN 0.372 nan 8.230 nan 0.000 0.435 49 Q N -0.073 119.726 119.800 -0.001 0.000 2.084 49 Q HA -0.177 4.162 4.340 -0.001 0.000 0.202 49 Q C 1.212 177.214 176.000 0.003 0.000 0.978 49 Q CA 1.046 56.847 55.803 -0.003 0.000 0.844 49 Q CB -0.066 28.667 28.738 -0.009 0.000 0.898 49 Q HN 0.339 nan 8.270 nan 0.000 0.426 53 I N 2.815 123.381 120.570 -0.005 0.000 2.330 53 I HA 0.279 4.448 4.170 -0.001 0.000 0.286 53 I C 0.258 176.357 176.117 -0.029 0.000 1.025 53 I CA -0.474 60.818 61.300 -0.014 0.000 1.197 53 I CB 1.601 39.603 38.000 0.002 0.000 1.358 53 I HN -0.078 nan 8.210 nan 0.000 0.467 54 T N 7.163 121.679 114.554 -0.064 0.000 2.930 54 T HA 0.347 4.696 4.350 -0.001 0.000 0.306 54 T C 0.042 174.686 174.700 -0.093 0.000 1.045 54 T CA -0.108 61.931 62.100 -0.101 0.000 1.134 54 T CB 0.419 69.149 68.868 -0.231 0.000 0.961 54 T HN 0.275 nan 8.240 nan 0.000 0.545 55 L N 2.306 123.488 121.223 -0.069 0.000 2.317 55 L HA 0.730 5.069 4.340 -0.001 0.000 0.281 55 L C 0.243 177.088 176.870 -0.042 0.000 1.024 55 L CA -0.868 53.941 54.840 -0.051 0.000 0.810 55 L CB 1.341 43.378 42.059 -0.037 0.000 1.240 55 L HN 0.726 nan 8.230 nan 0.000 0.427 56 A N 3.060 125.863 122.820 -0.029 0.000 2.413 56 A HA 0.883 5.203 4.320 -0.001 0.000 0.307 56 A C -1.120 176.477 177.584 0.022 0.000 1.087 56 A CA -0.548 51.508 52.037 0.032 0.000 0.750 56 A CB 2.016 21.060 19.000 0.075 0.000 1.296 56 A HN 0.372 nan 8.150 nan 0.000 0.423 57 V N 2.106 122.069 119.914 0.081 0.000 2.487 57 V HA 0.493 4.613 4.120 -0.001 0.000 0.298 57 V C -0.760 175.426 176.094 0.153 0.000 1.028 57 V CA -0.136 62.202 62.300 0.064 0.000 0.860 57 V CB 1.356 33.207 31.823 0.047 0.000 0.991 57 V HN 0.692 nan 8.190 nan 0.000 0.427 58 I N 3.812 124.451 120.570 0.116 0.000 2.439 58 I HA 0.667 4.837 4.170 -0.001 0.000 0.285 58 I C -0.324 175.885 176.117 0.153 0.000 1.021 58 I CA -0.163 61.242 61.300 0.175 0.000 1.091 58 I CB 1.896 40.015 38.000 0.198 0.000 1.242 58 I HN 0.614 nan 8.210 nan 0.000 0.439 59 S N 3.132 118.931 115.700 0.164 0.000 2.562 59 S HA 0.474 4.944 4.470 -0.001 0.000 0.274 59 S C 0.696 175.388 174.600 0.153 0.000 1.160 59 S CA -0.194 58.091 58.200 0.142 0.000 0.933 59 S CB 1.606 64.874 63.200 0.112 0.000 1.100 59 S HN 0.832 nan 8.310 nan 0.000 0.468 60 G N 3.226 112.110 108.800 0.139 0.000 2.443 60 G HA2 0.021 3.980 3.960 -0.001 0.000 0.219 60 G HA3 0.021 3.980 3.960 -0.001 0.000 0.219 60 G C 0.506 175.469 174.900 0.105 0.000 1.131 60 G CA 0.294 45.470 45.100 0.128 0.000 0.775 60 G HN 0.665 nan 8.290 nan 0.000 0.547 61 R N 0.840 121.398 120.500 0.095 0.000 2.254 61 R HA 0.331 4.671 4.340 -0.001 0.000 0.318 61 R C -1.398 174.950 176.300 0.081 0.000 1.031 61 R CA -0.487 55.661 56.100 0.080 0.000 0.905 61 R CB 1.111 31.455 30.300 0.073 0.000 1.050 61 R HN 0.063 nan 8.270 nan 0.000 0.456 62 D N 0.374 120.815 120.400 0.069 0.000 2.198 62 D HA 0.362 5.001 4.640 -0.001 0.000 0.247 62 D C -1.113 175.213 176.300 0.043 0.000 1.010 62 D CA -0.112 53.925 54.000 0.062 0.000 0.880 62 D CB 1.815 42.651 40.800 0.060 0.000 1.209 62 D HN 0.260 nan 8.370 nan 0.000 0.451 63 S N 0.715 116.443 115.700 0.046 0.000 2.536 63 S HA 0.598 5.068 4.470 -0.001 0.000 0.271 63 S C 0.535 175.157 174.600 0.038 0.000 1.134 63 S CA -0.040 58.179 58.200 0.031 0.000 0.897 63 S CB 1.378 64.599 63.200 0.036 0.000 1.094 63 S HN 0.489 nan 8.310 nan 0.000 0.473 64 A N 5.190 128.023 122.820 0.022 0.000 1.865 64 A HA 0.062 4.381 4.320 -0.001 0.000 0.217 64 A C -0.532 177.073 177.584 0.036 0.000 1.191 64 A CA 1.753 53.803 52.037 0.021 0.000 0.623 64 A CB -1.693 17.312 19.000 0.009 0.000 0.826 64 A HN 0.705 nan 8.150 nan 0.000 0.444 65 P HA -0.173 nan 4.420 nan 0.000 0.216 65 P C 1.650 179.052 177.300 0.169 0.000 1.150 65 P CA 1.197 64.356 63.100 0.098 0.000 0.843 65 P CB -0.177 31.580 31.700 0.096 0.000 0.787 66 L N -0.403 120.931 121.223 0.184 0.000 2.017 66 L HA -0.125 4.215 4.340 -0.001 0.000 0.208 66 L C 2.375 179.279 176.870 0.056 0.000 1.073 66 L CA 1.808 56.780 54.840 0.220 0.000 0.745 66 L CB -1.296 40.885 42.059 0.203 0.000 0.894 66 L HN -0.212 nan 8.230 nan 0.000 0.432 67 I N -0.384 120.208 120.570 0.036 0.000 2.194 67 I HA -0.298 3.871 4.170 -0.001 0.000 0.246 67 I C 2.362 178.462 176.117 -0.029 0.000 1.093 67 I CA 1.877 63.176 61.300 -0.001 0.000 1.355 67 I CB -2.046 35.956 38.000 0.003 0.000 1.046 67 I HN 0.319 nan 8.210 nan 0.000 0.413 68 T N 0.385 114.926 114.554 -0.021 0.000 2.777 68 T HA -0.176 4.174 4.350 -0.001 0.000 0.266 68 T C 2.044 176.692 174.700 -0.087 0.000 1.040 68 T CA 1.455 63.532 62.100 -0.038 0.000 1.141 68 T CB -0.182 68.677 68.868 -0.015 0.000 0.868 68 T HN 0.133 nan 8.240 nan 0.000 0.444 69 R N 1.338 121.752 120.500 -0.144 0.000 2.070 69 R HA 0.083 4.423 4.340 -0.001 0.000 0.233 69 R C 2.256 178.391 176.300 -0.276 0.000 1.137 69 R CA 1.429 57.342 56.100 -0.312 0.000 0.945 69 R CB -1.066 28.779 30.300 -0.758 0.000 0.845 69 R HN 0.378 nan 8.270 nan 0.000 0.430 70 L N 0.240 121.329 121.223 -0.223 0.000 2.012 70 L HA -0.170 4.170 4.340 -0.001 0.000 0.210 70 L C 2.407 179.214 176.870 -0.104 0.000 1.073 70 L CA 1.679 56.429 54.840 -0.151 0.000 0.748 70 L CB -0.492 41.509 42.059 -0.096 0.000 0.891 70 L HN 0.132 nan 8.230 nan 0.000 0.431 71 K N 0.271 120.621 120.400 -0.083 0.000 2.032 71 K HA -0.238 4.081 4.320 -0.001 0.000 0.209 71 K C 2.033 178.595 176.600 -0.063 0.000 1.048 71 K CA 1.472 57.722 56.287 -0.062 0.000 0.927 71 K CB -0.217 32.254 32.500 -0.048 0.000 0.712 71 K HN 0.262 nan 8.250 nan 0.000 0.441 72 E N 0.174 120.328 120.200 -0.078 0.000 2.153 72 E HA -0.166 4.184 4.350 -0.001 0.000 0.194 72 E C 1.154 177.709 176.600 -0.075 0.000 0.988 72 E CA 0.922 57.278 56.400 -0.073 0.000 0.811 72 E CB 0.067 29.716 29.700 -0.085 0.000 0.746 72 E HN 0.265 nan 8.360 nan 0.000 0.466 73 L N -0.682 120.485 121.223 -0.094 0.000 2.592 73 L HA 0.237 4.577 4.340 -0.001 0.000 0.227 73 L C 1.350 178.183 176.870 -0.060 0.000 1.127 73 L CA 0.326 55.116 54.840 -0.084 0.000 0.884 73 L CB 0.342 42.334 42.059 -0.112 0.000 1.065 73 L HN 0.334 nan 8.230 nan 0.000 0.457 74 G N 0.508 109.276 108.800 -0.053 0.000 2.153 74 G HA2 -0.253 3.707 3.960 -0.001 0.000 0.252 74 G HA3 -0.253 3.707 3.960 -0.001 0.000 0.252 74 G C 0.216 175.096 174.900 -0.033 0.000 0.994 74 G CA 0.102 45.180 45.100 -0.037 0.000 0.698 74 G HN 0.130 nan 8.290 nan 0.000 0.521 75 V N 0.305 120.192 119.914 -0.045 0.000 2.387 75 V HA 0.317 4.436 4.120 -0.001 0.000 0.260 75 V C 1.196 177.270 176.094 -0.034 0.000 1.054 75 V CA 0.825 63.102 62.300 -0.038 0.000 0.967 75 V CB 1.075 32.868 31.823 -0.050 0.000 1.036 75 V HN 0.506 nan 8.190 nan 0.000 0.481 76 E N 2.372 122.561 120.200 -0.018 0.000 2.389 76 E HA 0.048 4.398 4.350 -0.001 0.000 0.199 76 E C 0.591 177.172 176.600 -0.032 0.000 0.978 76 E CA -0.008 56.380 56.400 -0.021 0.000 0.912 76 E CB 0.537 30.237 29.700 -0.001 0.000 0.907 76 E HN 0.655 nan 8.360 nan 0.000 0.494 77 E N 1.524 121.723 120.200 -0.002 0.000 1.936 77 E HA 0.212 4.562 4.350 -0.001 0.000 0.267 77 E C -1.227 175.352 176.600 -0.034 0.000 1.076 77 E CA 0.026 56.432 56.400 0.010 0.000 0.870 77 E CB 0.015 29.795 29.700 0.133 0.000 1.093 77 E HN 0.077 nan 8.360 nan 0.000 0.411 78 I N 4.335 124.770 120.570 -0.224 0.000 2.468 78 I HA 0.277 4.446 4.170 -0.001 0.000 0.285 78 I C -1.100 174.810 176.117 -0.344 0.000 1.039 78 I CA -0.977 60.229 61.300 -0.156 0.000 1.074 78 I CB 1.266 39.209 38.000 -0.094 0.000 1.228 78 I HN 0.353 nan 8.210 nan 0.000 0.436 79 Y N 4.179 124.489 120.300 0.016 0.000 2.555 79 Y HA 0.388 4.937 4.550 -0.001 0.000 0.326 79 Y C 0.634 176.572 175.900 0.064 0.000 0.984 79 Y CA -0.798 57.299 58.100 -0.004 0.000 1.298 79 Y CB 1.682 40.087 38.460 -0.091 0.000 1.094 79 Y HN 0.518 nan 8.280 nan 0.000 0.500 80 T N -0.381 114.290 114.554 0.195 0.000 2.945 80 T HA 0.946 5.296 4.350 -0.001 0.000 0.286 80 T C 0.357 175.241 174.700 0.307 0.000 1.025 80 T CA -0.327 61.899 62.100 0.210 0.000 1.039 80 T CB 1.947 70.892 68.868 0.128 0.000 1.068 80 T HN 1.083 nan 8.240 nan 0.000 0.497 81 G N 0.026 108.975 108.800 0.249 0.000 2.423 81 G HA2 0.172 4.132 3.960 -0.001 0.000 0.684 81 G HA3 0.172 4.132 3.960 -0.001 0.000 0.684 81 G C -0.308 174.677 174.900 0.141 0.000 1.309 81 G CA -0.381 44.828 45.100 0.181 0.000 0.950 81 G HN 1.196 nan 8.290 nan 0.000 0.587 82 S N 0.523 116.201 115.700 -0.037 0.000 3.530 82 S HA 0.593 5.063 4.470 -0.001 0.000 0.279 82 S C -0.403 174.104 174.600 -0.154 0.000 1.280 82 S CA -0.237 57.933 58.200 -0.049 0.000 0.946 82 S CB -0.890 62.274 63.200 -0.060 0.000 1.501 82 S HN 0.514 nan 8.310 nan 0.000 0.498 83 Y N 2.065 122.404 120.300 0.066 0.000 2.446 83 Y HA 0.416 4.965 4.550 -0.001 0.000 0.338 83 Y C 0.583 176.513 175.900 0.050 0.000 1.055 83 Y CA -1.093 57.044 58.100 0.060 0.000 1.101 83 Y CB 1.158 39.663 38.460 0.075 0.000 1.221 83 Y HN 0.272 nan 8.280 nan 0.000 0.460 84 K N 1.860 122.385 120.400 0.208 0.000 2.412 84 K HA 0.010 4.330 4.320 -0.001 0.000 0.281 84 K C 0.693 177.370 176.600 0.128 0.000 1.027 84 K CA -0.139 56.225 56.287 0.128 0.000 0.989 84 K CB 0.824 33.376 32.500 0.087 0.000 0.935 84 K HN 0.539 nan 8.250 nan 0.000 0.475 85 K N 1.890 122.338 120.400 0.081 0.000 2.113 85 K HA -0.186 4.134 4.320 -0.001 0.000 0.208 85 K C 1.625 178.249 176.600 0.041 0.000 1.047 85 K CA 1.165 57.487 56.287 0.058 0.000 0.928 85 K CB -0.128 32.364 32.500 -0.013 0.000 0.716 85 K HN 0.441 nan 8.250 nan 0.000 0.446 86 L N 0.923 122.161 121.223 0.024 0.000 2.141 86 L HA -0.114 4.226 4.340 -0.001 0.000 0.209 86 L C 2.105 179.035 176.870 0.100 0.000 1.094 86 L CA 1.619 56.500 54.840 0.069 0.000 0.763 86 L CB -0.329 41.751 42.059 0.035 0.000 0.908 86 L HN 0.273 nan 8.230 nan 0.000 0.437 87 E N -0.446 119.795 120.200 0.069 0.000 2.058 87 E HA -0.249 4.101 4.350 -0.001 0.000 0.194 87 E C 2.112 178.691 176.600 -0.036 0.000 0.997 87 E CA 1.607 58.036 56.400 0.049 0.000 0.801 87 E CB 0.014 29.782 29.700 0.114 0.000 0.746 87 E HN 0.419 nan 8.360 nan 0.000 0.450 88 I N 0.431 120.943 120.570 -0.097 0.000 2.252 88 I HA -0.244 3.925 4.170 -0.001 0.000 0.245 88 I C 2.327 178.323 176.117 -0.202 0.000 1.102 88 I CA 1.170 62.282 61.300 -0.312 0.000 1.385 88 I CB -1.407 36.353 38.000 -0.399 0.000 1.064 88 I HN 0.302 nan 8.210 nan 0.000 0.414 89 Y N 2.226 122.437 120.300 -0.148 0.000 2.139 89 Y HA -0.298 4.251 4.550 -0.001 0.000 0.282 89 Y C 2.617 178.477 175.900 -0.067 0.000 1.179 89 Y CA 1.824 59.878 58.100 -0.076 0.000 1.161 89 Y CB 0.117 38.554 38.460 -0.039 0.000 0.970 89 Y HN 0.150 nan 8.280 nan 0.000 0.511 90 E N 0.324 120.439 120.200 -0.142 0.000 2.216 90 E HA -0.136 4.213 4.350 -0.001 0.000 0.192 90 E C 1.954 178.461 176.600 -0.154 0.000 0.988 90 E CA 0.881 57.165 56.400 -0.193 0.000 0.834 90 E CB -0.025 29.629 29.700 -0.076 0.000 0.772 90 E HN 0.589 nan 8.360 nan 0.000 0.479 91 K N 0.369 120.679 120.400 -0.151 0.000 2.057 91 K HA -0.062 4.258 4.320 -0.001 0.000 0.206 91 K C 2.258 178.809 176.600 -0.083 0.000 1.050 91 K CA 0.956 57.168 56.287 -0.125 0.000 0.935 91 K CB -0.094 32.299 32.500 -0.177 0.000 0.715 91 K HN 0.088 nan 8.250 nan 0.000 0.439 92 I N 1.390 121.886 120.570 -0.123 0.000 2.179 92 I HA -0.305 3.865 4.170 -0.001 0.000 0.242 92 I C 2.140 178.296 176.117 0.065 0.000 1.088 92 I CA 1.393 62.718 61.300 0.041 0.000 1.357 92 I CB -0.268 37.727 38.000 -0.009 0.000 1.051 92 I HN 0.100 nan 8.210 nan 0.000 0.409 93 K N 0.596 120.913 120.400 -0.139 0.000 2.001 93 K HA -0.288 4.031 4.320 -0.001 0.000 0.214 93 K C 2.114 178.688 176.600 -0.043 0.000 1.050 93 K CA 2.134 58.333 56.287 -0.147 0.000 0.934 93 K CB -0.273 32.037 32.500 -0.317 0.000 0.718 93 K HN 0.158 nan 8.250 nan 0.000 0.443 94 E N 1.301 121.466 120.200 -0.059 0.000 2.058 94 E HA -0.237 4.113 4.350 -0.001 0.000 0.194 94 E C 1.903 178.483 176.600 -0.032 0.000 0.997 94 E CA 1.762 58.138 56.400 -0.039 0.000 0.801 94 E CB 0.002 29.675 29.700 -0.044 0.000 0.746 94 E HN 0.185 nan 8.360 nan 0.000 0.450 95 K N -1.182 119.200 120.400 -0.030 0.000 2.063 95 K HA -0.179 4.140 4.320 -0.001 0.000 0.208 95 K C 1.169 177.608 176.600 -0.269 0.000 1.048 95 K CA 1.633 57.834 56.287 -0.144 0.000 0.928 95 K CB -0.186 32.226 32.500 -0.146 0.000 0.713 95 K HN 0.270 nan 8.250 nan 0.000 0.442 96 Y N 0.452 120.743 120.300 -0.015 0.000 2.485 96 Y HA 0.230 4.780 4.550 -0.001 0.000 0.260 96 Y C 0.119 176.009 175.900 -0.017 0.000 1.173 96 Y CA -0.128 57.966 58.100 -0.009 0.000 1.252 96 Y CB 0.679 39.139 38.460 -0.000 0.000 1.123 96 Y HN -0.081 nan 8.280 nan 0.000 0.524 97 S N 1.260 117.001 115.700 0.069 0.000 3.524 97 S HA -0.192 4.277 4.470 -0.001 0.000 0.377 97 S C -0.367 174.259 174.600 0.044 0.000 0.949 97 S CA 0.368 58.588 58.200 0.033 0.000 1.264 97 S CB -1.873 61.337 63.200 0.017 0.000 0.918 97 S HN 0.340 nan 8.310 nan 0.000 0.517 98 L N 0.384 121.630 121.223 0.038 0.000 2.342 98 L HA 0.523 4.862 4.340 -0.001 0.000 0.271 98 L C 0.608 177.473 176.870 -0.008 0.000 1.008 98 L CA -0.961 53.894 54.840 0.025 0.000 0.818 98 L CB 1.388 43.468 42.059 0.036 0.000 1.296 98 L HN 0.126 nan 8.230 nan 0.000 0.427 99 K N 0.509 120.916 120.400 0.011 0.000 2.109 99 K HA 0.188 4.508 4.320 -0.001 0.000 0.243 99 K C 0.060 176.688 176.600 0.048 0.000 1.006 99 K CA -0.917 55.380 56.287 0.017 0.000 0.917 99 K CB 0.939 33.455 32.500 0.028 0.000 1.081 99 K HN 0.453 nan 8.250 nan 0.000 0.468 100 D N 1.795 122.245 120.400 0.083 0.000 2.149 100 D HA -0.201 4.439 4.640 -0.001 0.000 0.198 100 D C 1.601 177.993 176.300 0.154 0.000 0.990 100 D CA 1.653 55.759 54.000 0.177 0.000 0.839 100 D CB 0.102 41.003 40.800 0.169 0.000 0.948 100 D HN 0.679 nan 8.370 nan 0.000 0.460 101 E N 0.767 121.027 120.200 0.101 0.000 2.358 101 E HA -0.095 4.255 4.350 -0.001 0.000 0.195 101 E C 1.015 177.664 176.600 0.082 0.000 1.010 101 E CA 0.602 57.054 56.400 0.087 0.000 0.856 101 E CB -0.220 29.515 29.700 0.058 0.000 0.795 101 E HN 0.273 nan 8.360 nan 0.000 0.504 102 E N 0.751 120.997 120.200 0.077 0.000 2.465 102 E HA 0.218 4.568 4.350 -0.001 0.000 0.191 102 E C -0.029 176.621 176.600 0.083 0.000 1.053 102 E CA -0.028 56.408 56.400 0.061 0.000 0.869 102 E CB 0.340 30.064 29.700 0.040 0.000 0.977 102 E HN 0.343 nan 8.360 nan 0.000 0.483 103 I N 0.136 120.788 120.570 0.137 0.000 2.608 103 I HA 0.435 4.604 4.170 -0.001 0.000 0.295 103 I C 0.213 176.465 176.117 0.225 0.000 1.049 103 I CA -1.104 60.304 61.300 0.181 0.000 1.063 103 I CB 2.204 40.361 38.000 0.262 0.000 1.248 103 I HN -0.138 nan 8.210 nan 0.000 0.424 104 G N 3.563 112.494 108.800 0.219 0.000 2.481 104 G HA2 0.721 4.681 3.960 -0.001 0.000 0.315 104 G HA3 0.721 4.681 3.960 -0.001 0.000 0.315 104 G C -1.941 173.067 174.900 0.180 0.000 1.231 104 G CA -0.370 44.865 45.100 0.226 0.000 0.968 104 G HN 0.374 nan 8.290 nan 0.000 0.482 105 F N 1.989 121.912 119.950 -0.044 0.000 2.579 105 F HA 0.519 5.046 4.527 -0.001 0.000 0.325 105 F C -0.438 175.300 175.800 -0.103 0.000 1.162 105 F CA -1.109 56.852 58.000 -0.066 0.000 0.946 105 F CB 1.823 40.761 39.000 -0.103 0.000 1.211 105 F HN 0.397 nan 8.300 nan 0.000 0.447 106 I N 6.567 126.996 120.570 -0.236 0.000 2.291 106 I HA 0.629 4.799 4.170 -0.001 0.000 0.290 106 I C 0.083 176.153 176.117 -0.077 0.000 1.050 106 I CA 0.160 61.392 61.300 -0.113 0.000 1.245 106 I CB -0.012 37.926 38.000 -0.103 0.000 1.405 106 I HN 0.642 nan 8.210 nan 0.000 0.478 107 G N 4.081 112.987 108.800 0.177 0.000 2.601 107 G HA2 0.329 4.289 3.960 -0.001 0.000 0.317 107 G HA3 0.329 4.289 3.960 -0.001 0.000 0.317 107 G C -0.574 174.398 174.900 0.120 0.000 1.246 107 G CA -0.161 45.105 45.100 0.276 0.000 1.012 107 G HN 0.658 nan 8.290 nan 0.000 0.494 108 D N -2.352 118.116 120.400 0.114 0.000 2.464 108 D HA 0.088 4.728 4.640 -0.001 0.000 0.272 108 D C -0.322 176.007 176.300 0.049 0.000 1.224 108 D CA 0.046 54.084 54.000 0.062 0.000 1.118 108 D CB 0.609 41.443 40.800 0.056 0.000 1.710 108 D HN 0.348 nan 8.370 nan 0.000 0.479 109 D N -1.008 119.427 120.400 0.059 0.000 2.414 109 D HA 0.207 4.847 4.640 -0.001 0.000 0.241 109 D C 1.657 177.969 176.300 0.020 0.000 1.008 109 D CA -0.027 53.994 54.000 0.035 0.000 1.001 109 D CB 2.126 42.949 40.800 0.038 0.000 1.277 109 D HN -0.067 nan 8.370 nan 0.000 0.538 110 V N 0.316 120.233 119.914 0.005 0.000 2.546 110 V HA -0.167 3.952 4.120 -0.001 0.000 0.254 110 V C 1.931 178.012 176.094 -0.021 0.000 1.076 110 V CA 1.680 63.972 62.300 -0.012 0.000 1.087 110 V CB -1.083 30.734 31.823 -0.010 0.000 0.674 110 V HN 0.449 nan 8.190 nan 0.000 0.470 111 V N 1.206 121.119 119.914 -0.002 0.000 2.867 111 V HA -0.162 3.958 4.120 -0.001 0.000 0.260 111 V C 2.011 178.080 176.094 -0.041 0.000 1.099 111 V CA 2.393 64.691 62.300 -0.003 0.000 1.122 111 V CB -0.691 31.151 31.823 0.032 0.000 0.708 111 V HN 0.686 nan 8.190 nan 0.000 0.490 112 D N -0.774 119.590 120.400 -0.059 0.000 2.354 112 D HA 0.100 4.739 4.640 -0.001 0.000 0.209 112 D C 1.952 178.058 176.300 -0.324 0.000 1.015 112 D CA 0.376 54.256 54.000 -0.199 0.000 0.867 112 D CB 0.266 41.059 40.800 -0.013 0.000 0.933 112 D HN 0.435 nan 8.370 nan 0.000 0.520 113 I N 1.327 121.786 120.570 -0.185 0.000 2.163 113 I HA -0.234 3.935 4.170 -0.001 0.000 0.243 113 I C 2.235 178.231 176.117 -0.201 0.000 1.085 113 I CA 1.114 62.316 61.300 -0.163 0.000 1.347 113 I CB 0.022 37.966 38.000 -0.093 0.000 1.044 113 I HN -0.136 nan 8.210 nan 0.000 0.408 114 E N 0.437 120.520 120.200 -0.195 0.000 2.150 114 E HA -0.032 4.317 4.350 -0.001 0.000 0.193 114 E C 1.120 177.556 176.600 -0.274 0.000 0.985 114 E CA 0.506 56.799 56.400 -0.180 0.000 0.814 114 E CB -0.367 29.261 29.700 -0.121 0.000 0.752 114 E HN 0.237 nan 8.360 nan 0.000 0.466 118 K N 1.324 121.648 120.400 -0.126 0.000 2.244 118 K HA 0.105 4.425 4.320 -0.001 0.000 0.200 118 K C 0.943 177.550 176.600 0.011 0.000 1.052 118 K CA 0.679 56.935 56.287 -0.051 0.000 0.980 118 K CB 0.583 33.054 32.500 -0.047 0.000 0.838 118 K HN 0.005 nan 8.250 nan 0.000 0.481 119 V N -0.521 119.367 119.914 -0.043 0.000 2.963 119 V HA 0.179 4.298 4.120 -0.001 0.000 0.306 119 V C 1.386 177.545 176.094 0.108 0.000 1.077 119 V CA 0.087 62.432 62.300 0.075 0.000 1.124 119 V CB 0.962 32.827 31.823 0.069 0.000 0.987 119 V HN 0.313 nan 8.190 nan 0.000 0.487 120 G N 2.246 111.139 108.800 0.155 0.000 2.422 120 G HA2 -0.151 3.809 3.960 -0.001 0.000 0.218 120 G HA3 -0.151 3.809 3.960 -0.001 0.000 0.218 120 G C 0.436 175.491 174.900 0.259 0.000 1.146 120 G CA 0.815 46.014 45.100 0.164 0.000 0.769 120 G HN 0.785 nan 8.290 nan 0.000 0.547 121 F N 2.810 122.800 119.950 0.067 0.000 2.550 121 F HA 0.460 4.986 4.527 -0.001 0.000 0.348 121 F C -2.461 173.396 175.800 0.096 0.000 1.219 121 F CA -3.999 54.043 58.000 0.070 0.000 1.203 121 F CB 1.825 40.857 39.000 0.053 0.000 1.436 121 F HN -0.111 nan 8.300 nan 0.000 0.541 122 P HA 0.266 nan 4.420 nan 0.000 0.287 122 P C -0.934 176.221 177.300 -0.241 0.000 1.294 122 P CA 0.021 63.057 63.100 -0.107 0.000 0.776 122 P CB 1.889 33.566 31.700 -0.037 0.000 0.889 123 V N 3.193 122.962 119.914 -0.243 0.000 2.628 123 V HA 0.773 4.893 4.120 -0.001 0.000 0.306 123 V C 0.263 176.328 176.094 -0.049 0.000 1.045 123 V CA -0.875 61.307 62.300 -0.197 0.000 0.905 123 V CB 1.786 33.452 31.823 -0.262 0.000 0.997 123 V HN 0.694 nan 8.190 nan 0.000 0.436 124 A N 3.127 125.927 122.820 -0.034 0.000 2.365 124 A HA 0.857 5.176 4.320 -0.001 0.000 0.318 124 A C -0.312 177.258 177.584 -0.023 0.000 1.091 124 A CA -0.624 51.404 52.037 -0.015 0.000 0.763 124 A CB 1.708 20.694 19.000 -0.024 0.000 1.248 124 A HN 1.397 nan 8.150 nan 0.000 0.442 125 V N 0.641 120.552 119.914 -0.004 0.000 3.096 125 V HA 0.313 4.433 4.120 -0.001 0.000 0.306 125 V C 1.473 177.553 176.094 -0.024 0.000 1.088 125 V CA 0.058 62.355 62.300 -0.005 0.000 1.129 125 V CB 0.301 32.130 31.823 0.009 0.000 1.014 125 V HN 1.031 nan 8.190 nan 0.000 0.486 126 R N 2.880 123.363 120.500 -0.028 0.000 2.127 126 R HA -0.142 4.198 4.340 -0.001 0.000 0.238 126 R C 1.892 178.178 176.300 -0.023 0.000 1.134 126 R CA 2.304 58.382 56.100 -0.036 0.000 0.975 126 R CB -0.751 29.531 30.300 -0.030 0.000 0.865 126 R HN 1.005 nan 8.270 nan 0.000 0.447 127 N N -0.230 118.463 118.700 -0.011 0.000 2.463 127 N HA 0.012 4.752 4.740 -0.001 0.000 0.181 127 N C 0.017 175.525 175.510 -0.004 0.000 1.078 127 N CA 0.603 53.649 53.050 -0.007 0.000 0.902 127 N CB -0.211 38.276 38.487 -0.000 0.000 0.970 127 N HN 0.155 nan 8.380 nan 0.000 0.451 128 A N 1.640 124.457 122.820 -0.004 0.000 2.531 128 A HA 0.279 4.598 4.320 -0.001 0.000 0.236 128 A C 0.706 178.287 177.584 -0.006 0.000 1.062 128 A CA -0.415 51.623 52.037 0.000 0.000 0.760 128 A CB 0.202 19.203 19.000 0.002 0.000 0.995 128 A HN 0.087 nan 8.150 nan 0.000 0.501 129 V N 2.095 122.008 119.914 -0.002 0.000 2.901 129 V HA -0.029 4.091 4.120 -0.001 0.000 0.307 129 V C 1.699 177.786 176.094 -0.011 0.000 1.084 129 V CA 0.913 63.210 62.300 -0.006 0.000 1.184 129 V CB 0.224 32.045 31.823 -0.004 0.000 0.941 129 V HN 1.134 nan 8.190 nan 0.000 0.493 130 E N 2.458 122.650 120.200 -0.013 0.000 2.209 130 E HA -0.218 4.131 4.350 -0.001 0.000 0.196 130 E C 1.621 178.211 176.600 -0.017 0.000 0.993 130 E CA 1.718 58.108 56.400 -0.017 0.000 0.819 130 E CB -0.067 29.624 29.700 -0.015 0.000 0.745 130 E HN 0.794 nan 8.360 nan 0.000 0.477 131 E N -0.559 119.631 120.200 -0.016 0.000 2.153 131 E HA -0.090 4.259 4.350 -0.001 0.000 0.194 131 E C 2.031 178.616 176.600 -0.024 0.000 0.988 131 E CA 1.211 57.599 56.400 -0.019 0.000 0.811 131 E CB -0.135 29.554 29.700 -0.018 0.000 0.746 131 E HN 0.198 nan 8.360 nan 0.000 0.466 132 V N 0.488 120.390 119.914 -0.020 0.000 2.407 132 V HA -0.133 3.987 4.120 -0.001 0.000 0.245 132 V C 2.122 178.203 176.094 -0.021 0.000 1.041 132 V CA 1.375 63.663 62.300 -0.019 0.000 1.040 132 V CB -0.324 31.497 31.823 -0.002 0.000 0.671 132 V HN 0.169 nan 8.190 nan 0.000 0.455 133 R N 1.092 121.578 120.500 -0.022 0.000 2.105 133 R HA -0.203 4.136 4.340 -0.001 0.000 0.239 133 R C 2.356 178.638 176.300 -0.029 0.000 1.135 133 R CA 1.826 57.908 56.100 -0.030 0.000 0.967 133 R CB -0.393 29.887 30.300 -0.033 0.000 0.861 133 R HN 0.678 nan 8.270 nan 0.000 0.442 134 K N 0.099 120.485 120.400 -0.024 0.000 2.211 134 K HA -0.020 4.300 4.320 -0.001 0.000 0.203 134 K C 1.589 178.178 176.600 -0.018 0.000 1.050 134 K CA 1.171 57.446 56.287 -0.019 0.000 0.945 134 K CB 0.032 32.522 32.500 -0.017 0.000 0.732 134 K HN -0.040 nan 8.250 nan 0.000 0.451 135 V N 1.261 121.160 119.914 -0.024 0.000 3.406 135 V HA 0.123 4.243 4.120 -0.001 0.000 0.263 135 V C 1.014 177.094 176.094 -0.024 0.000 1.172 135 V CA 0.520 62.803 62.300 -0.029 0.000 1.140 135 V CB -0.115 31.679 31.823 -0.048 0.000 0.784 135 V HN 0.440 nan 8.190 nan 0.000 0.467 136 A N -0.296 122.510 122.820 -0.022 0.000 2.331 136 A HA 0.476 4.795 4.320 -0.001 0.000 0.283 136 A C 1.046 178.635 177.584 0.009 0.000 1.142 136 A CA -0.096 51.928 52.037 -0.021 0.000 0.812 136 A CB 1.285 20.263 19.000 -0.037 0.000 1.074 136 A HN 0.028 nan 8.150 nan 0.000 0.497 137 V N 1.436 121.373 119.914 0.038 0.000 2.649 137 V HA -0.021 4.098 4.120 -0.001 0.000 0.248 137 V C 0.233 176.445 176.094 0.198 0.000 1.054 137 V CA 1.520 63.894 62.300 0.124 0.000 1.073 137 V CB -0.692 31.252 31.823 0.202 0.000 0.699 137 V HN 0.756 nan 8.190 nan 0.000 0.463 138 Y N -0.334 119.965 120.300 -0.002 0.000 2.391 138 Y HA 0.632 5.182 4.550 -0.001 0.000 0.341 138 Y C -0.606 175.275 175.900 -0.032 0.000 0.965 138 Y CA -1.407 56.707 58.100 0.023 0.000 1.067 138 Y CB 1.340 39.863 38.460 0.104 0.000 1.199 138 Y HN 0.008 nan 8.280 nan 0.000 0.450 139 I N 5.569 125.812 120.570 -0.545 0.000 2.354 139 I HA 0.290 4.460 4.170 -0.001 0.000 0.292 139 I C 0.111 175.805 176.117 -0.705 0.000 0.989 139 I CA -0.858 60.186 61.300 -0.426 0.000 1.188 139 I CB 1.938 39.791 38.000 -0.245 0.000 1.342 139 I HN 0.710 nan 8.210 nan 0.000 0.457 140 T N 1.421 115.781 114.554 -0.324 0.000 2.918 140 T HA 0.062 4.412 4.350 -0.001 0.000 0.302 140 T C 0.745 175.378 174.700 -0.113 0.000 1.045 140 T CA -0.340 61.681 62.100 -0.132 0.000 1.114 140 T CB 1.501 70.415 68.868 0.077 0.000 0.965 140 T HN 0.761 nan 8.240 nan 0.000 0.540 141 Q N 1.381 121.158 119.800 -0.038 0.000 2.167 141 Q HA -0.035 4.305 4.340 -0.001 0.000 0.202 141 Q C 0.619 176.618 176.000 -0.001 0.000 0.970 141 Q CA 0.843 56.635 55.803 -0.018 0.000 0.855 141 Q CB 0.210 28.960 28.738 0.019 0.000 0.911 141 Q HN 0.593 nan 8.270 nan 0.000 0.438 142 R N 1.483 121.996 120.500 0.021 0.000 2.428 142 R HA 0.265 4.605 4.340 -0.001 0.000 0.294 142 R C -0.412 175.897 176.300 0.016 0.000 1.000 142 R CA -0.707 55.406 56.100 0.023 0.000 0.960 142 R CB 0.777 31.099 30.300 0.037 0.000 1.076 142 R HN 0.243 nan 8.270 nan 0.000 0.475 143 N N 0.270 118.978 118.700 0.013 0.000 2.354 143 N HA 0.045 4.785 4.740 -0.001 0.000 0.246 143 N C 0.298 175.820 175.510 0.021 0.000 1.285 143 N CA 0.065 53.122 53.050 0.012 0.000 0.925 143 N CB 0.408 38.900 38.487 0.009 0.000 1.174 143 N HN 0.651 nan 8.380 nan 0.000 0.478 144 G N -1.729 107.083 108.800 0.020 0.000 2.398 144 G HA2 0.364 4.324 3.960 -0.001 0.000 0.246 144 G HA3 0.364 4.324 3.960 -0.001 0.000 0.246 144 G C 1.005 175.922 174.900 0.027 0.000 1.289 144 G CA 0.214 45.330 45.100 0.026 0.000 0.869 144 G HN 0.779 nan 8.290 nan 0.000 0.543 145 G N 1.259 110.082 108.800 0.037 0.000 2.184 145 G HA2 -0.272 3.687 3.960 -0.001 0.000 0.264 145 G HA3 -0.272 3.687 3.960 -0.001 0.000 0.264 145 G C 0.871 175.793 174.900 0.037 0.000 0.975 145 G CA 0.747 45.869 45.100 0.037 0.000 0.642 145 G HN 0.670 nan 8.290 nan 0.000 0.536 146 E N -0.425 119.796 120.200 0.035 0.000 2.452 146 E HA 0.383 4.733 4.350 -0.001 0.000 0.197 146 E C 1.674 178.295 176.600 0.036 0.000 1.022 146 E CA 0.513 56.932 56.400 0.031 0.000 0.890 146 E CB 0.212 29.927 29.700 0.025 0.000 0.918 146 E HN 1.322 nan 8.360 nan 0.000 0.496 147 G N 0.619 109.445 108.800 0.043 0.000 2.157 147 G HA2 -0.154 3.805 3.960 -0.001 0.000 0.114 147 G HA3 -0.154 3.805 3.960 -0.001 0.000 0.114 147 G C 0.807 175.737 174.900 0.050 0.000 1.041 147 G CA 0.065 45.192 45.100 0.045 0.000 0.714 147 G HN 0.271 nan 8.290 nan 0.000 0.492 148 A N 0.034 122.886 122.820 0.053 0.000 1.940 148 A HA 0.111 4.431 4.320 -0.001 0.000 0.219 148 A C 2.327 179.954 177.584 0.071 0.000 1.176 148 A CA 1.905 53.980 52.037 0.064 0.000 0.631 148 A CB -0.219 18.813 19.000 0.054 0.000 0.814 148 A HN 1.025 nan 8.150 nan 0.000 0.446 149 L N -0.453 120.803 121.223 0.055 0.000 2.093 149 L HA -0.104 4.236 4.340 -0.001 0.000 0.208 149 L C 2.445 179.343 176.870 0.047 0.000 1.085 149 L CA 2.166 57.034 54.840 0.047 0.000 0.755 149 L CB -0.895 41.184 42.059 0.034 0.000 0.904 149 L HN 0.518 nan 8.230 nan 0.000 0.435 150 R N -0.016 120.510 120.500 0.042 0.000 2.096 150 R HA -0.234 4.105 4.340 -0.001 0.000 0.235 150 R C 2.198 178.525 176.300 0.046 0.000 1.127 150 R CA 1.775 57.895 56.100 0.034 0.000 0.968 150 R CB -0.130 30.184 30.300 0.024 0.000 0.861 150 R HN 0.478 nan 8.270 nan 0.000 0.440 151 E N -0.309 119.930 120.200 0.066 0.000 2.085 151 E HA -0.179 4.170 4.350 -0.001 0.000 0.194 151 E C 1.666 178.320 176.600 0.089 0.000 0.994 151 E CA 1.663 58.118 56.400 0.091 0.000 0.801 151 E CB 0.130 29.909 29.700 0.131 0.000 0.743 151 E HN 0.219 nan 8.360 nan 0.000 0.453 152 V N 0.914 120.886 119.914 0.096 0.000 2.548 152 V HA -0.170 3.949 4.120 -0.001 0.000 0.249 152 V C 2.377 178.519 176.094 0.080 0.000 1.055 152 V CA 1.515 63.868 62.300 0.088 0.000 1.065 152 V CB -0.534 31.355 31.823 0.112 0.000 0.681 152 V HN 0.420 nan 8.190 nan 0.000 0.462 153 A N -0.170 122.690 122.820 0.066 0.000 1.898 153 A HA -0.145 4.175 4.320 -0.001 0.000 0.216 153 A C 2.215 179.844 177.584 0.076 0.000 1.181 153 A CA 1.387 53.461 52.037 0.061 0.000 0.620 153 A CB -0.334 18.687 19.000 0.035 0.000 0.819 153 A HN 0.493 nan 8.150 nan 0.000 0.442 154 E N -0.242 119.995 120.200 0.062 0.000 2.051 154 E HA -0.181 4.168 4.350 -0.001 0.000 0.192 154 E C 2.024 178.700 176.600 0.127 0.000 0.991 154 E CA 1.253 57.703 56.400 0.083 0.000 0.799 154 E CB -0.725 29.003 29.700 0.048 0.000 0.748 154 E HN 0.536 nan 8.360 nan 0.000 0.449 155 L N 1.079 122.339 121.223 0.062 0.000 2.012 155 L HA -0.161 4.178 4.340 -0.001 0.000 0.210 155 L C 2.326 179.226 176.870 0.049 0.000 1.073 155 L CA 1.467 56.322 54.840 0.026 0.000 0.748 155 L CB -0.429 41.522 42.059 -0.181 0.000 0.891 155 L HN 0.035 nan 8.230 nan 0.000 0.431 156 I N -1.012 119.571 120.570 0.022 0.000 2.208 156 I HA -0.350 3.820 4.170 -0.001 0.000 0.245 156 I C 2.599 178.724 176.117 0.014 0.000 1.097 156 I CA 1.607 62.891 61.300 -0.026 0.000 1.363 156 I CB -0.623 37.377 38.000 -0.001 0.000 1.051 156 I HN 0.477 nan 8.210 nan 0.000 0.413 157 H N 0.437 119.510 119.070 0.005 0.000 2.352 157 H HA -0.264 4.291 4.556 -0.001 0.000 0.299 157 H C 2.217 177.562 175.328 0.029 0.000 1.097 157 H CA 2.226 58.282 56.048 0.013 0.000 1.311 157 H CB -0.145 29.638 29.762 0.034 0.000 1.377 157 H HN 0.355 nan 8.280 nan 0.000 0.504 158 F N 1.204 121.149 119.950 -0.008 0.000 2.146 158 F HA -0.132 4.394 4.527 -0.001 0.000 0.298 158 F C 2.326 178.062 175.800 -0.107 0.000 1.096 158 F CA 1.063 59.030 58.000 -0.055 0.000 1.275 158 F CB -0.611 38.388 39.000 -0.003 0.000 1.008 158 F HN 0.055 nan 8.300 nan 0.000 0.480 159 L N 0.016 121.089 121.223 -0.251 0.000 2.109 159 L HA -0.156 4.184 4.340 -0.001 0.000 0.207 159 L C 2.486 179.150 176.870 -0.342 0.000 1.086 159 L CA 1.268 55.895 54.840 -0.355 0.000 0.760 159 L CB -0.630 41.326 42.059 -0.172 0.000 0.910 159 L HN 0.063 nan 8.230 nan 0.000 0.437 160 K N 0.015 120.250 120.400 -0.275 0.000 2.057 160 K HA -0.086 4.233 4.320 -0.001 0.000 0.206 160 K C 1.298 177.740 176.600 -0.263 0.000 1.050 160 K CA 1.034 57.179 56.287 -0.236 0.000 0.935 160 K CB -0.002 32.386 32.500 -0.188 0.000 0.715 160 K HN 0.272 nan 8.250 nan 0.000 0.439 161 N N 0.705 119.202 118.700 -0.338 0.000 2.370 161 N HA -0.001 4.738 4.740 -0.001 0.000 0.198 161 N C -0.328 174.993 175.510 -0.314 0.000 1.156 161 N CA 0.636 53.501 53.050 -0.308 0.000 0.839 161 N CB 0.285 38.561 38.487 -0.352 0.000 0.989 161 N HN 0.349 nan 8.380 nan 0.000 0.468 162 D N 0.000 120.168 120.400 -0.386 0.000 6.856 162 D HA 0.000 4.640 4.640 -0.001 0.000 0.175 162 D CA 0.000 53.779 54.000 -0.369 0.000 0.868 162 D CB 0.000 40.445 40.800 -0.592 0.000 0.688 162 D HN 0.000 nan 8.370 nan 0.000 0.683