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 3hjj_1_B DATA FIRST_RESID 2 DATA SEQUENCE KTEKDKXLAG EXYIADDEEL VADRVEAKRL TRLYNEAVET GDERRFTLLN DATA SEQUENCE QLLGSSADGK AQINPDFRCD YGYNIHVGKS FFANFNCVIL DVCEVRIGDH DATA SEQUENCE CXFAPGVHIY TATHPLHPVE RNSGKEYGKP VKIGNNVWVG GGAIINPGVS DATA SEQUENCE IGDNAVIASG AVVTKDVPNN VVVGGNPAKV IKTIEE 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 2 K HA 0.000 nan 4.320 nan 0.000 0.191 2 K C 0.000 176.605 176.600 0.009 0.000 0.988 2 K CA 0.000 56.289 56.287 0.003 0.000 0.838 2 K CB 0.000 32.504 32.500 0.007 0.000 1.064 3 T N -0.807 113.749 114.554 0.002 0.000 2.828 3 T HA 0.181 4.531 4.350 -0.000 0.000 0.290 3 T C 1.162 175.874 174.700 0.019 0.000 1.019 3 T CA -0.515 61.591 62.100 0.009 0.000 1.031 3 T CB 0.918 69.784 68.868 -0.004 0.000 1.001 3 T HN 0.426 nan 8.240 nan 0.000 0.531 4 E N 0.500 120.725 120.200 0.042 0.000 2.118 4 E HA -0.145 4.205 4.350 -0.000 0.000 0.195 4 E C 1.942 178.545 176.600 0.005 0.000 0.992 4 E CA 1.207 57.655 56.400 0.080 0.000 0.804 4 E CB -0.277 29.505 29.700 0.136 0.000 0.741 4 E HN 0.825 nan 8.360 nan 0.000 0.458 5 K N 0.772 121.147 120.400 -0.041 0.000 2.097 5 K HA -0.156 4.164 4.320 -0.000 0.000 0.206 5 K C 1.454 177.976 176.600 -0.129 0.000 1.049 5 K CA 1.402 57.611 56.287 -0.130 0.000 0.933 5 K CB 0.125 32.569 32.500 -0.094 0.000 0.717 5 K HN -0.068 nan 8.250 nan 0.000 0.442 6 D N 1.085 121.444 120.400 -0.069 0.000 2.097 6 D HA -0.097 4.543 4.640 -0.000 0.000 0.195 6 D C 0.534 176.807 176.300 -0.045 0.000 0.989 6 D CA 1.066 55.034 54.000 -0.054 0.000 0.827 6 D CB 0.016 40.799 40.800 -0.029 0.000 0.966 6 D HN 0.250 nan 8.370 nan 0.000 0.456 10 A N 0.458 123.266 122.820 -0.021 0.000 2.206 10 A HA 0.465 4.785 4.320 -0.000 0.000 0.211 10 A C 1.742 179.350 177.584 0.040 0.000 1.158 10 A CA 1.238 53.280 52.037 0.008 0.000 0.761 10 A CB -0.423 18.581 19.000 0.006 0.000 0.801 10 A HN 0.825 nan 8.150 nan 0.000 0.473 11 G N -0.719 108.123 108.800 0.070 0.000 2.132 11 G HA2 -0.221 3.739 3.960 -0.000 0.000 0.234 11 G HA3 -0.221 3.739 3.960 -0.000 0.000 0.234 11 G C -0.070 174.926 174.900 0.161 0.000 0.989 11 G CA 0.466 45.651 45.100 0.142 0.000 0.676 11 G HN 0.624 nan 8.290 nan 0.000 0.522 15 I N 3.340 123.995 120.570 0.142 0.000 2.363 15 I HA 0.356 4.526 4.170 -0.000 0.000 0.292 15 I C 1.196 177.403 176.117 0.150 0.000 1.075 15 I CA 0.197 61.534 61.300 0.061 0.000 1.333 15 I CB 1.381 39.429 38.000 0.080 0.000 1.415 15 I HN 0.954 nan 8.210 nan 0.000 0.502 16 A N 4.331 127.155 122.820 0.008 0.000 2.019 16 A HA -0.198 4.122 4.320 -0.000 0.000 0.219 16 A C 1.813 179.500 177.584 0.172 0.000 1.164 16 A CA 1.546 53.671 52.037 0.148 0.000 0.644 16 A CB -0.347 18.672 19.000 0.032 0.000 0.805 16 A HN 0.773 nan 8.150 nan 0.000 0.449 17 D N -0.196 120.266 120.400 0.104 0.000 2.328 17 D HA 0.047 4.687 4.640 -0.000 0.000 0.226 17 D C 0.207 176.563 176.300 0.094 0.000 1.066 17 D CA -0.098 53.953 54.000 0.085 0.000 0.861 17 D CB -0.345 40.486 40.800 0.052 0.000 0.912 17 D HN 0.452 nan 8.370 nan 0.000 0.521 18 D N 0.317 120.792 120.400 0.124 0.000 2.533 18 D HA -0.121 4.519 4.640 -0.000 0.000 0.236 18 D C 1.373 177.733 176.300 0.100 0.000 1.137 18 D CA 0.354 54.420 54.000 0.111 0.000 0.867 18 D CB 0.728 41.611 40.800 0.138 0.000 1.170 18 D HN 0.168 nan 8.370 nan 0.000 0.474 19 E N 2.779 123.023 120.200 0.074 0.000 2.086 19 E HA -0.368 3.982 4.350 -0.000 0.000 0.200 19 E C 1.469 178.115 176.600 0.077 0.000 1.012 19 E CA 1.686 58.125 56.400 0.065 0.000 0.812 19 E CB 0.025 29.755 29.700 0.049 0.000 0.743 19 E HN 0.766 nan 8.360 nan 0.000 0.453 20 E N 0.065 120.313 120.200 0.079 0.000 2.072 20 E HA -0.188 4.162 4.350 -0.000 0.000 0.191 20 E C 2.361 179.044 176.600 0.138 0.000 0.985 20 E CA 1.063 57.515 56.400 0.087 0.000 0.801 20 E CB -0.078 29.659 29.700 0.063 0.000 0.750 20 E HN 0.371 nan 8.360 nan 0.000 0.452 21 L N 0.352 121.674 121.223 0.164 0.000 2.056 21 L HA -0.152 4.188 4.340 -0.000 0.000 0.207 21 L C 2.570 179.591 176.870 0.251 0.000 1.078 21 L CA 0.587 55.592 54.840 0.275 0.000 0.749 21 L CB -0.348 41.881 42.059 0.283 0.000 0.901 21 L HN 0.095 nan 8.230 nan 0.000 0.433 22 V N 0.325 120.332 119.914 0.155 0.000 2.287 22 V HA -0.319 3.801 4.120 -0.000 0.000 0.248 22 V C 2.800 178.937 176.094 0.071 0.000 1.053 22 V CA 1.927 64.282 62.300 0.091 0.000 1.027 22 V CB -0.912 30.952 31.823 0.069 0.000 0.646 22 V HN 0.491 nan 8.190 nan 0.000 0.447 23 A N -0.214 122.658 122.820 0.086 0.000 1.933 23 A HA -0.261 4.059 4.320 -0.000 0.000 0.218 23 A C 1.980 179.620 177.584 0.093 0.000 1.175 23 A CA 2.075 54.157 52.037 0.075 0.000 0.628 23 A CB -0.630 18.414 19.000 0.073 0.000 0.814 23 A HN 0.547 nan 8.150 nan 0.000 0.444 24 D N -0.569 119.927 120.400 0.161 0.000 2.117 24 D HA -0.107 4.533 4.640 -0.000 0.000 0.197 24 D C 2.233 178.568 176.300 0.059 0.000 0.987 24 D CA 1.049 55.184 54.000 0.225 0.000 0.829 24 D CB -0.306 40.788 40.800 0.490 0.000 0.961 24 D HN 0.440 nan 8.370 nan 0.000 0.460 25 R N 0.367 120.835 120.500 -0.054 0.000 2.075 25 R HA -0.070 4.270 4.340 -0.000 0.000 0.232 25 R C 2.482 178.707 176.300 -0.126 0.000 1.126 25 R CA 1.183 57.135 56.100 -0.248 0.000 0.963 25 R CB -0.471 29.652 30.300 -0.295 0.000 0.858 25 R HN 0.240 nan 8.270 nan 0.000 0.435 26 V N -0.422 119.461 119.914 -0.051 0.000 2.515 26 V HA -0.194 3.926 4.120 -0.000 0.000 0.250 26 V C 1.991 178.075 176.094 -0.017 0.000 1.058 26 V CA 2.107 64.389 62.300 -0.031 0.000 1.064 26 V CB -0.431 31.387 31.823 -0.007 0.000 0.675 26 V HN 0.317 nan 8.190 nan 0.000 0.461 27 E N 0.908 121.111 120.200 0.004 0.000 2.072 27 E HA -0.124 4.226 4.350 -0.000 0.000 0.191 27 E C 2.222 178.827 176.600 0.009 0.000 0.985 27 E CA 1.310 57.723 56.400 0.022 0.000 0.801 27 E CB -0.385 29.348 29.700 0.054 0.000 0.750 27 E HN 0.709 nan 8.360 nan 0.000 0.452 28 A N 1.387 124.194 122.820 -0.023 0.000 1.908 28 A HA -0.229 4.091 4.320 -0.000 0.000 0.218 28 A C 2.066 179.622 177.584 -0.047 0.000 1.181 28 A CA 1.790 53.796 52.037 -0.051 0.000 0.627 28 A CB -0.401 18.513 19.000 -0.145 0.000 0.818 28 A HN 0.163 nan 8.150 nan 0.000 0.445 29 K N -0.930 119.432 120.400 -0.063 0.000 2.057 29 K HA -0.100 4.220 4.320 -0.000 0.000 0.206 29 K C 2.388 178.983 176.600 -0.009 0.000 1.050 29 K CA 1.405 57.664 56.287 -0.047 0.000 0.935 29 K CB -0.166 32.299 32.500 -0.058 0.000 0.715 29 K HN 0.378 nan 8.250 nan 0.000 0.439 30 R N 0.525 121.025 120.500 -0.001 0.000 2.073 30 R HA -0.136 4.204 4.340 -0.000 0.000 0.234 30 R C 2.324 178.644 176.300 0.034 0.000 1.134 30 R CA 1.189 57.298 56.100 0.015 0.000 0.952 30 R CB -0.344 29.966 30.300 0.016 0.000 0.850 30 R HN 0.094 nan 8.270 nan 0.000 0.433 31 L N 0.527 121.774 121.223 0.040 0.000 2.056 31 L HA -0.120 4.219 4.340 -0.000 0.000 0.207 31 L C 1.846 178.778 176.870 0.104 0.000 1.078 31 L CA 1.959 56.839 54.840 0.065 0.000 0.749 31 L CB -0.703 41.392 42.059 0.060 0.000 0.901 31 L HN 0.093 nan 8.230 nan 0.000 0.433 32 T N -0.354 114.254 114.554 0.091 0.000 2.720 32 T HA -0.214 4.136 4.350 -0.000 0.000 0.268 32 T C 2.042 176.836 174.700 0.155 0.000 1.037 32 T CA 1.555 63.742 62.100 0.146 0.000 1.144 32 T CB -0.253 68.655 68.868 0.067 0.000 0.864 32 T HN 0.326 nan 8.240 nan 0.000 0.444 33 R N 0.119 120.669 120.500 0.083 0.000 2.073 33 R HA -0.066 4.274 4.340 -0.000 0.000 0.234 33 R C 2.239 178.572 176.300 0.055 0.000 1.134 33 R CA 1.136 57.271 56.100 0.058 0.000 0.952 33 R CB -0.430 29.889 30.300 0.030 0.000 0.850 33 R HN 0.241 nan 8.270 nan 0.000 0.433 34 L N -0.117 121.145 121.223 0.065 0.000 2.046 34 L HA -0.195 4.145 4.340 -0.000 0.000 0.208 34 L C 2.103 179.001 176.870 0.047 0.000 1.077 34 L CA 1.631 56.500 54.840 0.048 0.000 0.747 34 L CB -1.129 40.966 42.059 0.059 0.000 0.896 34 L HN 0.223 nan 8.230 nan 0.000 0.432 35 Y N 0.390 120.697 120.300 0.011 0.000 2.145 35 Y HA -0.281 4.269 4.550 -0.000 0.000 0.286 35 Y C 2.462 178.360 175.900 -0.004 0.000 1.145 35 Y CA 1.900 60.000 58.100 -0.001 0.000 1.148 35 Y CB -0.135 38.339 38.460 0.023 0.000 0.981 35 Y HN 0.278 nan 8.280 nan 0.000 0.507 36 N N 0.673 119.324 118.700 -0.081 0.000 2.104 36 N HA -0.183 4.557 4.740 -0.000 0.000 0.190 36 N C 1.609 177.011 175.510 -0.179 0.000 1.024 36 N CA 1.840 54.809 53.050 -0.136 0.000 0.853 36 N CB -0.359 38.161 38.487 0.056 0.000 1.008 36 N HN 0.613 nan 8.380 nan 0.000 0.424 37 E N 0.897 121.028 120.200 -0.114 0.000 2.077 37 E HA -0.085 4.265 4.350 -0.000 0.000 0.193 37 E C 1.977 178.487 176.600 -0.149 0.000 0.989 37 E CA 0.963 57.304 56.400 -0.098 0.000 0.800 37 E CB -0.126 29.543 29.700 -0.052 0.000 0.746 37 E HN 0.331 nan 8.360 nan 0.000 0.452 38 A N 1.456 124.153 122.820 -0.206 0.000 1.883 38 A HA -0.162 4.158 4.320 -0.000 0.000 0.217 38 A C 2.480 179.885 177.584 -0.299 0.000 1.186 38 A CA 1.593 53.494 52.037 -0.227 0.000 0.624 38 A CB -0.885 17.980 19.000 -0.225 0.000 0.822 38 A HN 0.206 nan 8.150 nan 0.000 0.444 39 V N 0.106 119.731 119.914 -0.481 0.000 2.453 39 V HA -0.204 3.916 4.120 -0.000 0.000 0.247 39 V C 2.225 178.196 176.094 -0.205 0.000 1.048 39 V CA 2.520 64.573 62.300 -0.411 0.000 1.049 39 V CB -0.600 30.882 31.823 -0.569 0.000 0.672 39 V HN 0.691 nan 8.190 nan 0.000 0.457 40 E N 0.196 120.302 120.200 -0.156 0.000 2.118 40 E HA -0.199 4.151 4.350 -0.000 0.000 0.195 40 E C 2.050 178.617 176.600 -0.054 0.000 0.992 40 E CA 1.921 58.283 56.400 -0.062 0.000 0.804 40 E CB -0.273 29.402 29.700 -0.041 0.000 0.741 40 E HN 0.836 nan 8.360 nan 0.000 0.458 41 T N -2.982 111.526 114.554 -0.076 0.000 3.129 41 T HA 0.231 4.581 4.350 -0.000 0.000 0.251 41 T C 1.347 176.014 174.700 -0.054 0.000 1.117 41 T CA 0.379 62.447 62.100 -0.053 0.000 1.034 41 T CB 0.524 69.363 68.868 -0.049 0.000 0.968 41 T HN 0.252 nan 8.240 nan 0.000 0.526 42 G N 1.586 110.339 108.800 -0.080 0.000 2.198 42 G HA2 -0.218 3.742 3.960 -0.000 0.000 0.257 42 G HA3 -0.218 3.742 3.960 -0.000 0.000 0.257 42 G C -0.376 174.485 174.900 -0.066 0.000 1.042 42 G CA 0.097 45.154 45.100 -0.071 0.000 0.791 42 G HN 0.711 nan 8.290 nan 0.000 0.502 43 D N -0.249 120.096 120.400 -0.091 0.000 2.304 43 D HA 0.209 4.849 4.640 -0.000 0.000 0.250 43 D C 1.290 177.545 176.300 -0.074 0.000 1.107 43 D CA -0.123 53.838 54.000 -0.066 0.000 0.885 43 D CB 0.756 41.520 40.800 -0.061 0.000 1.192 43 D HN 0.380 nan 8.370 nan 0.000 0.436 44 E N 2.876 123.072 120.200 -0.007 0.000 2.209 44 E HA -0.228 4.122 4.350 -0.000 0.000 0.196 44 E C 1.083 177.724 176.600 0.067 0.000 0.993 44 E CA 0.928 57.364 56.400 0.060 0.000 0.819 44 E CB 0.275 30.029 29.700 0.089 0.000 0.745 44 E HN 0.226 nan 8.360 nan 0.000 0.477 45 R N 0.455 120.968 120.500 0.023 0.000 2.339 45 R HA -0.050 4.290 4.340 -0.000 0.000 0.199 45 R C 2.032 178.340 176.300 0.013 0.000 1.018 45 R CA 0.828 56.953 56.100 0.040 0.000 1.036 45 R CB -0.437 29.881 30.300 0.030 0.000 0.899 45 R HN 0.355 nan 8.270 nan 0.000 0.473 46 R N -0.814 119.621 120.500 -0.108 0.000 2.105 46 R HA -0.145 4.195 4.340 -0.000 0.000 0.239 46 R C 1.273 177.563 176.300 -0.017 0.000 1.135 46 R CA 1.708 57.716 56.100 -0.154 0.000 0.967 46 R CB -0.849 29.188 30.300 -0.438 0.000 0.861 46 R HN 0.193 nan 8.270 nan 0.000 0.442 47 F N 2.058 122.083 119.950 0.126 0.000 2.146 47 F HA -0.085 4.442 4.527 -0.000 0.000 0.298 47 F C 2.609 178.446 175.800 0.062 0.000 1.096 47 F CA 1.678 59.731 58.000 0.088 0.000 1.275 47 F CB -0.466 38.563 39.000 0.047 0.000 1.008 47 F HN 0.028 nan 8.300 nan 0.000 0.480 48 T N 0.817 115.502 114.554 0.217 0.000 2.746 48 T HA -0.160 4.190 4.350 -0.000 0.000 0.267 48 T C 2.087 176.850 174.700 0.106 0.000 1.039 48 T CA 1.175 63.356 62.100 0.134 0.000 1.142 48 T CB -0.560 68.368 68.868 0.101 0.000 0.866 48 T HN 0.185 nan 8.240 nan 0.000 0.444 49 L N 0.077 121.374 121.223 0.123 0.000 2.027 49 L HA -0.018 4.322 4.340 -0.000 0.000 0.206 49 L C 2.486 179.399 176.870 0.071 0.000 1.074 49 L CA 0.741 55.657 54.840 0.126 0.000 0.745 49 L CB -0.562 41.614 42.059 0.195 0.000 0.898 49 L HN 0.192 nan 8.230 nan 0.000 0.433 50 L N 0.260 121.503 121.223 0.033 0.000 2.083 50 L HA -0.186 4.154 4.340 -0.000 0.000 0.209 50 L C 2.164 178.979 176.870 -0.092 0.000 1.083 50 L CA 1.715 56.429 54.840 -0.210 0.000 0.752 50 L CB -0.792 41.082 42.059 -0.308 0.000 0.899 50 L HN 0.268 nan 8.230 nan 0.000 0.433 51 N N -0.812 117.891 118.700 0.005 0.000 2.459 51 N HA -0.118 4.622 4.740 -0.000 0.000 0.181 51 N C 1.578 177.094 175.510 0.011 0.000 1.046 51 N CA 0.636 53.692 53.050 0.011 0.000 0.904 51 N CB -0.060 38.453 38.487 0.043 0.000 0.964 51 N HN 0.500 nan 8.380 nan 0.000 0.444 52 Q N -0.031 119.781 119.800 0.020 0.000 2.331 52 Q HA 0.066 4.405 4.340 -0.000 0.000 0.203 52 Q C 1.873 177.891 176.000 0.030 0.000 0.944 52 Q CA 0.237 56.058 55.803 0.031 0.000 0.892 52 Q CB 0.041 28.805 28.738 0.043 0.000 0.983 52 Q HN 0.295 nan 8.270 nan 0.000 0.482 53 L N -0.042 121.181 121.223 -0.001 0.000 2.130 53 L HA 0.125 4.465 4.340 -0.000 0.000 0.200 53 L C 0.762 177.626 176.870 -0.010 0.000 1.075 53 L CA 0.941 55.780 54.840 -0.001 0.000 0.768 53 L CB -0.303 41.734 42.059 -0.036 0.000 0.933 53 L HN -0.000 nan 8.230 nan 0.000 0.451 54 L N 0.018 121.202 121.223 -0.065 0.000 2.467 54 L HA 0.163 4.503 4.340 -0.000 0.000 0.270 54 L C 1.854 178.671 176.870 -0.090 0.000 1.205 54 L CA 0.280 55.058 54.840 -0.103 0.000 0.828 54 L CB 0.086 42.050 42.059 -0.159 0.000 1.101 54 L HN 0.306 nan 8.230 nan 0.000 0.479 55 G N 1.145 109.826 108.800 -0.199 0.000 2.421 55 G HA2 -0.096 3.864 3.960 -0.000 0.000 0.216 55 G HA3 -0.096 3.864 3.960 -0.000 0.000 0.216 55 G C 0.404 175.257 174.900 -0.078 0.000 1.171 55 G CA 0.944 45.915 45.100 -0.216 0.000 0.775 55 G HN 0.696 nan 8.290 nan 0.000 0.543 56 S N -1.988 113.651 115.700 -0.101 0.000 2.565 56 S HA 0.565 5.034 4.470 -0.000 0.000 0.274 56 S C -0.924 173.658 174.600 -0.029 0.000 1.144 56 S CA 0.044 58.256 58.200 0.019 0.000 0.849 56 S CB 1.612 64.907 63.200 0.158 0.000 1.103 56 S HN 1.047 nan 8.310 nan 0.000 0.455 57 S N 0.510 116.195 115.700 -0.025 0.000 2.549 57 S HA 0.831 5.301 4.470 -0.000 0.000 0.280 57 S C 0.905 175.492 174.600 -0.022 0.000 1.109 57 S CA -0.483 57.692 58.200 -0.042 0.000 0.905 57 S CB 1.377 64.546 63.200 -0.052 0.000 1.081 57 S HN 1.846 nan 8.310 nan 0.000 0.477 58 A N 1.307 124.111 122.820 -0.026 0.000 1.969 58 A HA 0.003 4.323 4.320 -0.000 0.000 0.218 58 A C 1.397 178.963 177.584 -0.030 0.000 1.169 58 A CA 1.802 53.825 52.037 -0.022 0.000 0.635 58 A CB -0.761 18.225 19.000 -0.024 0.000 0.810 58 A HN 0.967 nan 8.150 nan 0.000 0.445 59 D N -3.883 116.492 120.400 -0.042 0.000 2.469 59 D HA 0.290 4.930 4.640 -0.000 0.000 0.213 59 D C 1.081 177.340 176.300 -0.069 0.000 1.135 59 D CA 0.735 54.701 54.000 -0.057 0.000 0.834 59 D CB -0.628 40.128 40.800 -0.073 0.000 1.009 59 D HN 0.699 nan 8.370 nan 0.000 0.507 60 G N 0.764 109.535 108.800 -0.048 0.000 2.166 60 G HA2 -0.336 3.624 3.960 -0.000 0.000 0.260 60 G HA3 -0.336 3.624 3.960 -0.000 0.000 0.260 60 G C 0.715 175.570 174.900 -0.074 0.000 0.986 60 G CA 0.531 45.608 45.100 -0.039 0.000 0.683 60 G HN 0.319 nan 8.290 nan 0.000 0.527 61 K N 0.133 120.469 120.400 -0.107 0.000 2.792 61 K HA 0.664 4.984 4.320 -0.000 0.000 0.207 61 K C 0.899 177.523 176.600 0.040 0.000 1.103 61 K CA 0.241 56.388 56.287 -0.234 0.000 1.048 61 K CB 0.335 32.625 32.500 -0.351 0.000 0.777 61 K HN 0.782 nan 8.250 nan 0.000 0.468 62 A N 0.963 123.857 122.820 0.123 0.000 2.567 62 A HA 0.007 4.327 4.320 -0.000 0.000 0.240 62 A C -0.087 177.628 177.584 0.218 0.000 1.053 62 A CA 0.321 52.453 52.037 0.159 0.000 0.755 62 A CB -0.004 19.067 19.000 0.118 0.000 0.978 62 A HN 0.382 nan 8.150 nan 0.000 0.507 63 Q N 2.305 122.173 119.800 0.114 0.000 2.431 63 Q HA 0.559 4.899 4.340 -0.000 0.000 0.249 63 Q C -1.382 174.487 176.000 -0.218 0.000 1.025 63 Q CA -0.113 55.735 55.803 0.076 0.000 0.835 63 Q CB 0.348 29.199 28.738 0.187 0.000 1.207 63 Q HN 0.709 nan 8.270 nan 0.000 0.490 64 I N 3.551 124.026 120.570 -0.159 0.000 2.410 64 I HA 0.312 4.482 4.170 -0.000 0.000 0.286 64 I C -0.222 175.817 176.117 -0.129 0.000 1.009 64 I CA -0.968 60.173 61.300 -0.265 0.000 1.111 64 I CB 1.508 39.289 38.000 -0.366 0.000 1.262 64 I HN 0.539 nan 8.210 nan 0.000 0.443 65 N N 7.783 126.318 118.700 -0.275 0.000 2.399 65 N HA 0.336 5.075 4.740 -0.000 0.000 0.250 65 N C -2.343 173.199 175.510 0.053 0.000 1.272 65 N CA -1.214 51.716 53.050 -0.200 0.000 0.928 65 N CB 0.560 38.711 38.487 -0.561 0.000 1.158 65 N HN 0.295 nan 8.380 nan 0.000 0.463 66 P HA 0.208 nan 4.420 nan 0.000 0.278 66 P C -1.025 176.459 177.300 0.308 0.000 1.258 66 P CA -0.359 62.870 63.100 0.215 0.000 0.811 66 P CB 0.786 32.571 31.700 0.141 0.000 1.063 67 D N 0.780 121.317 120.400 0.227 0.000 2.313 67 D HA 0.243 4.883 4.640 -0.000 0.000 0.239 67 D C -0.356 176.089 176.300 0.241 0.000 1.142 67 D CA -0.106 54.008 54.000 0.190 0.000 0.847 67 D CB -0.102 40.765 40.800 0.112 0.000 1.082 67 D HN 0.241 nan 8.370 nan 0.000 0.480 68 F N 3.409 123.437 119.950 0.130 0.000 2.418 68 F HA 0.318 4.845 4.527 -0.000 0.000 0.341 68 F C 0.342 176.177 175.800 0.059 0.000 1.120 68 F CA -0.223 57.838 58.000 0.102 0.000 1.232 68 F CB 0.561 39.634 39.000 0.123 0.000 1.175 68 F HN 0.044 nan 8.300 nan 0.000 0.569 69 R N 4.883 124.923 120.500 -0.767 0.000 2.673 69 R HA 0.571 4.910 4.340 -0.000 0.000 0.281 69 R C -1.428 174.311 176.300 -0.935 0.000 0.991 69 R CA -0.664 55.049 56.100 -0.646 0.000 0.896 69 R CB 1.183 31.286 30.300 -0.328 0.000 1.201 69 R HN 0.926 nan 8.270 nan 0.000 0.457 70 C N -1.392 117.538 119.300 -0.618 0.000 3.288 70 C HA 0.497 4.957 4.460 -0.000 0.000 0.318 70 C C 0.709 175.517 174.990 -0.304 0.000 1.356 70 C CA -0.785 57.970 59.018 -0.437 0.000 1.359 70 C CB 1.856 29.384 27.740 -0.353 0.000 1.688 70 C HN 0.755 nan 8.230 nan 0.000 0.467 71 D N -0.534 119.707 120.400 -0.266 0.000 2.110 71 D HA 0.074 4.714 4.640 -0.000 0.000 0.202 71 D C 1.139 177.029 176.300 -0.684 0.000 0.975 71 D CA 1.895 55.643 54.000 -0.421 0.000 0.839 71 D CB -0.000 40.614 40.800 -0.310 0.000 0.996 71 D HN 0.811 nan 8.370 nan 0.000 0.464 72 Y N -1.479 118.642 120.300 -0.298 0.000 2.585 72 Y HA 0.277 4.827 4.550 -0.000 0.000 0.272 72 Y C 1.930 177.537 175.900 -0.488 0.000 1.119 72 Y CA 0.398 58.183 58.100 -0.526 0.000 1.255 72 Y CB 0.858 38.747 38.460 -0.953 0.000 1.284 72 Y HN 0.077 nan 8.280 nan 0.000 0.499 73 G N 0.869 109.558 108.800 -0.186 0.000 2.990 73 G HA2 -0.475 3.485 3.960 -0.000 0.000 0.225 73 G HA3 -0.475 3.485 3.960 -0.000 0.000 0.225 73 G C 1.043 175.883 174.900 -0.101 0.000 1.304 73 G CA 0.874 45.919 45.100 -0.092 0.000 0.816 73 G HN 0.480 nan 8.290 nan 0.000 0.528 74 Y N 1.377 121.685 120.300 0.012 0.000 2.616 74 Y HA 0.371 4.921 4.550 -0.000 0.000 0.296 74 Y C 1.808 177.621 175.900 -0.144 0.000 1.154 74 Y CA 0.668 58.730 58.100 -0.064 0.000 1.325 74 Y CB -0.547 37.907 38.460 -0.010 0.000 1.007 74 Y HN 0.264 nan 8.280 nan 0.000 0.542 75 N N 0.846 119.549 118.700 0.006 0.000 2.336 75 N HA 0.164 4.904 4.740 -0.000 0.000 0.189 75 N C -0.421 175.008 175.510 -0.135 0.000 1.113 75 N CA 0.209 53.281 53.050 0.038 0.000 0.858 75 N CB 0.234 38.749 38.487 0.047 0.000 0.970 75 N HN 0.382 nan 8.380 nan 0.000 0.471 76 I N 1.242 121.626 120.570 -0.311 0.000 2.336 76 I HA 0.157 4.327 4.170 -0.000 0.000 0.292 76 I C -0.261 175.528 176.117 -0.548 0.000 0.991 76 I CA -0.432 60.700 61.300 -0.281 0.000 1.227 76 I CB 0.837 38.750 38.000 -0.146 0.000 1.366 76 I HN -0.059 nan 8.210 nan 0.000 0.466 77 H N 6.042 125.058 119.070 -0.091 0.000 2.823 77 H HA 0.456 5.012 4.556 -0.000 0.000 0.332 77 H C -0.789 174.434 175.328 -0.175 0.000 0.980 77 H CA -0.590 55.396 56.048 -0.103 0.000 1.286 77 H CB 2.152 31.882 29.762 -0.053 0.000 1.541 77 H HN 0.416 nan 8.280 nan 0.000 0.521 78 V N 0.826 120.651 119.914 -0.148 0.000 2.815 78 V HA 0.862 4.982 4.120 -0.000 0.000 0.314 78 V C 0.585 176.614 176.094 -0.107 0.000 1.064 78 V CA -0.660 61.488 62.300 -0.255 0.000 0.952 78 V CB 1.698 33.159 31.823 -0.603 0.000 1.020 78 V HN 0.756 nan 8.190 nan 0.000 0.439 79 G N 2.208 110.969 108.800 -0.065 0.000 2.504 79 G HA2 0.363 4.323 3.960 -0.000 0.000 0.257 79 G HA3 0.363 4.323 3.960 -0.000 0.000 0.257 79 G C -0.191 174.690 174.900 -0.031 0.000 1.451 79 G CA -0.988 44.098 45.100 -0.023 0.000 1.059 79 G HN 0.900 nan 8.290 nan 0.000 0.550 80 K N -0.165 120.198 120.400 -0.062 0.000 2.355 80 K HA 0.325 4.645 4.320 -0.000 0.000 0.270 80 K C 0.543 177.019 176.600 -0.206 0.000 1.003 80 K CA 0.628 56.838 56.287 -0.128 0.000 0.957 80 K CB 0.697 33.099 32.500 -0.163 0.000 0.939 80 K HN 0.409 nan 8.250 nan 0.000 0.482 81 S N 0.711 116.307 115.700 -0.173 0.000 3.682 81 S HA -0.216 4.254 4.470 -0.000 0.000 0.354 81 S C -0.239 174.331 174.600 -0.049 0.000 1.034 81 S CA 0.365 58.461 58.200 -0.173 0.000 1.084 81 S CB -1.558 61.388 63.200 -0.423 0.000 0.903 81 S HN 0.533 nan 8.310 nan 0.000 0.470 82 F N 1.875 121.752 119.950 -0.122 0.000 2.495 82 F HA 0.562 5.089 4.527 -0.000 0.000 0.365 82 F C -0.086 175.690 175.800 -0.040 0.000 1.090 82 F CA -0.706 57.224 58.000 -0.118 0.000 1.235 82 F CB 0.369 39.257 39.000 -0.187 0.000 1.119 82 F HN 0.208 nan 8.300 nan 0.000 0.562 83 F N 5.782 125.097 119.950 -1.059 0.000 2.518 83 F HA 0.722 5.249 4.527 -0.000 0.000 0.323 83 F C -1.298 173.841 175.800 -1.102 0.000 1.129 83 F CA -0.714 56.792 58.000 -0.823 0.000 0.920 83 F CB 1.149 39.904 39.000 -0.408 0.000 1.160 83 F HN 0.628 nan 8.300 nan 0.000 0.440 84 A N 5.740 127.662 122.820 -1.496 0.000 2.343 84 A HA 0.461 4.781 4.320 -0.000 0.000 0.308 84 A C -0.973 176.003 177.584 -1.013 0.000 1.092 84 A CA -0.802 50.669 52.037 -0.944 0.000 0.751 84 A CB 0.888 19.629 19.000 -0.433 0.000 1.203 84 A HN 0.952 nan 8.150 nan 0.000 0.452 85 N N 0.662 118.993 118.700 -0.615 0.000 2.332 85 N HA 0.489 5.229 4.740 -0.000 0.000 0.282 85 N C -0.445 174.943 175.510 -0.204 0.000 1.288 85 N CA -0.513 52.272 53.050 -0.442 0.000 0.949 85 N CB 0.149 38.618 38.487 -0.031 0.000 1.108 85 N HN 0.535 nan 8.380 nan 0.000 0.542 86 F N 1.014 120.990 119.950 0.042 0.000 2.602 86 F HA -0.011 4.515 4.527 -0.000 0.000 0.367 86 F C 1.059 176.924 175.800 0.108 0.000 1.126 86 F CA 0.531 58.571 58.000 0.067 0.000 1.321 86 F CB -0.153 38.887 39.000 0.067 0.000 1.094 86 F HN 0.575 nan 8.300 nan 0.000 0.594 87 N N 0.130 119.027 118.700 0.329 0.000 2.758 87 N HA -0.198 4.542 4.740 -0.000 0.000 0.248 87 N C -1.174 174.492 175.510 0.259 0.000 1.076 87 N CA -0.297 52.908 53.050 0.259 0.000 0.696 87 N CB -1.329 37.293 38.487 0.225 0.000 0.979 87 N HN 0.336 nan 8.380 nan 0.000 0.550 88 C N 0.632 120.110 119.300 0.296 0.000 2.466 88 C HA 0.610 5.070 4.460 -0.000 0.000 0.379 88 C C 0.989 176.062 174.990 0.138 0.000 1.251 88 C CA -0.526 58.679 59.018 0.312 0.000 2.263 88 C CB 1.026 29.035 27.740 0.448 0.000 2.511 88 C HN 0.175 nan 8.230 nan 0.000 0.573 89 V N 4.327 124.199 119.914 -0.070 0.000 2.531 89 V HA 0.507 4.627 4.120 -0.000 0.000 0.301 89 V C -0.369 175.603 176.094 -0.203 0.000 1.034 89 V CA -0.203 61.890 62.300 -0.345 0.000 0.865 89 V CB 1.532 32.917 31.823 -0.730 0.000 0.995 89 V HN 0.701 nan 8.190 nan 0.000 0.424 90 I N 5.762 126.215 120.570 -0.196 0.000 2.439 90 I HA 0.387 4.557 4.170 -0.000 0.000 0.283 90 I C -0.577 175.509 176.117 -0.052 0.000 1.023 90 I CA -0.399 60.883 61.300 -0.030 0.000 1.100 90 I CB 1.743 39.817 38.000 0.124 0.000 1.238 90 I HN 0.355 nan 8.210 nan 0.000 0.445 91 L N 6.450 127.697 121.223 0.039 0.000 2.334 91 L HA 0.208 4.548 4.340 -0.000 0.000 0.286 91 L C -0.000 176.916 176.870 0.077 0.000 1.108 91 L CA -0.348 54.523 54.840 0.053 0.000 0.875 91 L CB 0.059 42.192 42.059 0.123 0.000 1.246 91 L HN 0.623 nan 8.230 nan 0.000 0.439 92 D N 3.187 123.627 120.400 0.065 0.000 3.139 92 D HA 0.009 4.649 4.640 -0.000 0.000 0.268 92 D C 1.238 177.608 176.300 0.117 0.000 1.322 92 D CA -0.358 53.687 54.000 0.075 0.000 0.940 92 D CB 0.691 41.510 40.800 0.031 0.000 1.050 92 D HN 0.328 nan 8.370 nan 0.000 0.503 93 V N -1.553 118.440 119.914 0.131 0.000 2.427 93 V HA -0.022 4.098 4.120 -0.000 0.000 0.248 93 V C 0.882 176.933 176.094 -0.071 0.000 1.051 93 V CA 0.644 62.979 62.300 0.058 0.000 1.048 93 V CB -0.700 31.209 31.823 0.143 0.000 0.666 93 V HN 0.398 nan 8.190 nan 0.000 0.456 94 C N 0.158 119.461 119.300 0.004 0.000 2.423 94 C HA 0.474 4.934 4.460 -0.000 0.000 0.378 94 C C 0.530 175.546 174.990 0.044 0.000 1.244 94 C CA -0.749 58.275 59.018 0.010 0.000 1.978 94 C CB 1.264 29.025 27.740 0.036 0.000 2.252 94 C HN 0.684 nan 8.230 nan 0.000 0.526 95 E N 0.500 120.738 120.200 0.063 0.000 2.502 95 E HA 0.164 4.514 4.350 -0.000 0.000 0.261 95 E C -1.282 175.380 176.600 0.103 0.000 0.974 95 E CA 0.320 56.787 56.400 0.111 0.000 0.936 95 E CB 0.473 30.229 29.700 0.093 0.000 0.926 95 E HN 0.452 nan 8.360 nan 0.000 0.459 96 V N 5.923 125.911 119.914 0.123 0.000 2.349 96 V HA 0.286 4.406 4.120 -0.000 0.000 0.284 96 V C -0.181 175.978 176.094 0.108 0.000 1.014 96 V CA -0.618 61.739 62.300 0.094 0.000 0.826 96 V CB 1.229 33.094 31.823 0.071 0.000 1.009 96 V HN 0.589 nan 8.190 nan 0.000 0.431 97 R N 4.733 125.289 120.500 0.093 0.000 2.295 97 R HA 0.726 5.065 4.340 -0.000 0.000 0.324 97 R C -1.073 175.257 176.300 0.049 0.000 0.968 97 R CA -0.144 56.002 56.100 0.076 0.000 0.837 97 R CB 0.953 31.281 30.300 0.047 0.000 1.133 97 R HN 0.693 nan 8.270 nan 0.000 0.450 98 I N 3.463 124.035 120.570 0.003 0.000 2.465 98 I HA 0.446 4.616 4.170 -0.000 0.000 0.291 98 I C 0.950 177.071 176.117 0.006 0.000 1.014 98 I CA -0.939 60.359 61.300 -0.002 0.000 1.093 98 I CB 2.256 40.167 38.000 -0.147 0.000 1.267 98 I HN 0.742 nan 8.210 nan 0.000 0.431 99 G N 3.984 112.823 108.800 0.066 0.000 2.485 99 G HA2 0.161 4.121 3.960 -0.000 0.000 0.260 99 G HA3 0.161 4.121 3.960 -0.000 0.000 0.260 99 G C -0.455 174.493 174.900 0.080 0.000 1.459 99 G CA -0.326 44.816 45.100 0.070 0.000 1.060 99 G HN 0.530 nan 8.290 nan 0.000 0.546 100 D N -0.531 119.927 120.400 0.097 0.000 2.283 100 D HA 0.268 4.908 4.640 -0.000 0.000 0.248 100 D C 0.291 176.697 176.300 0.178 0.000 1.072 100 D CA -0.075 53.979 54.000 0.090 0.000 0.929 100 D CB 0.456 41.337 40.800 0.135 0.000 1.182 100 D HN 0.496 nan 8.370 nan 0.000 0.433 101 H N -1.282 117.840 119.070 0.087 0.000 2.791 101 H HA -0.177 4.379 4.556 -0.000 0.000 0.302 101 H C 0.034 175.424 175.328 0.103 0.000 1.198 101 H CA 0.170 56.260 56.048 0.069 0.000 1.145 101 H CB -1.645 28.139 29.762 0.038 0.000 1.385 101 H HN 0.300 nan 8.280 nan 0.000 0.409 105 A N 3.641 126.710 122.820 0.415 0.000 2.262 105 A HA 0.792 5.112 4.320 -0.000 0.000 0.273 105 A C -2.517 175.208 177.584 0.236 0.000 1.202 105 A CA -1.342 50.894 52.037 0.330 0.000 0.811 105 A CB -0.247 18.945 19.000 0.321 0.000 1.159 105 A HN 0.360 nan 8.150 nan 0.000 0.505 106 P HA 0.319 nan 4.420 nan 0.000 0.271 106 P C 0.681 178.087 177.300 0.176 0.000 1.218 106 P CA 1.679 64.910 63.100 0.220 0.000 0.780 106 P CB 0.646 32.508 31.700 0.270 0.000 0.901 107 G N 0.972 109.891 108.800 0.199 0.000 2.153 107 G HA2 -0.222 3.738 3.960 -0.000 0.000 0.252 107 G HA3 -0.222 3.738 3.960 -0.000 0.000 0.252 107 G C 0.132 175.121 174.900 0.150 0.000 0.994 107 G CA -0.214 44.989 45.100 0.173 0.000 0.698 107 G HN 0.512 nan 8.290 nan 0.000 0.521 108 V N 1.400 121.404 119.914 0.150 0.000 2.585 108 V HA 0.259 4.379 4.120 -0.000 0.000 0.296 108 V C 0.766 176.970 176.094 0.182 0.000 1.035 108 V CA 0.129 62.450 62.300 0.033 0.000 1.084 108 V CB 0.714 32.442 31.823 -0.160 0.000 0.953 108 V HN 0.421 nan 8.190 nan 0.000 0.483 109 H N 5.017 123.958 119.070 -0.215 0.000 2.489 109 H HA 0.486 5.041 4.556 -0.000 0.000 0.343 109 H C -0.853 174.163 175.328 -0.521 0.000 1.086 109 H CA -1.035 54.815 56.048 -0.330 0.000 1.198 109 H CB 1.911 31.409 29.762 -0.440 0.000 1.490 109 H HN 0.371 nan 8.280 nan 0.000 0.504 110 I N 4.468 124.867 120.570 -0.286 0.000 2.355 110 I HA 0.135 4.305 4.170 -0.000 0.000 0.288 110 I C -0.850 175.162 176.117 -0.175 0.000 0.999 110 I CA -0.686 60.475 61.300 -0.232 0.000 1.163 110 I CB 0.553 38.552 38.000 -0.002 0.000 1.316 110 I HN 0.470 nan 8.210 nan 0.000 0.454 111 Y N 3.886 124.207 120.300 0.035 0.000 2.341 111 Y HA 0.354 4.904 4.550 -0.000 0.000 0.337 111 Y C 1.500 177.406 175.900 0.009 0.000 1.014 111 Y CA -1.193 56.916 58.100 0.015 0.000 1.111 111 Y CB 1.502 39.972 38.460 0.016 0.000 1.194 111 Y HN 0.613 nan 8.280 nan 0.000 0.462 112 T N -1.715 112.936 114.554 0.162 0.000 2.990 112 T HA 0.492 4.842 4.350 -0.000 0.000 0.250 112 T C 0.782 175.500 174.700 0.030 0.000 1.041 112 T CA 0.175 62.327 62.100 0.087 0.000 1.010 112 T CB -0.017 68.894 68.868 0.072 0.000 1.003 112 T HN 0.585 nan 8.240 nan 0.000 0.499 113 A N 1.109 123.945 122.820 0.026 0.000 2.388 113 A HA 0.665 4.984 4.320 -0.000 0.000 0.257 113 A C 0.324 177.779 177.584 -0.216 0.000 1.095 113 A CA -0.184 51.803 52.037 -0.083 0.000 0.791 113 A CB 0.511 19.482 19.000 -0.048 0.000 1.029 113 A HN 0.391 nan 8.150 nan 0.000 0.489 114 T N 0.553 114.832 114.554 -0.457 0.000 2.671 114 T HA 0.620 4.970 4.350 -0.000 0.000 0.300 114 T C -1.380 172.820 174.700 -0.832 0.000 1.238 114 T CA -0.590 61.201 62.100 -0.515 0.000 1.020 114 T CB 1.003 69.586 68.868 -0.474 0.000 1.503 114 T HN 0.762 nan 8.240 nan 0.000 0.497 115 H N -0.141 118.761 119.070 -0.281 0.000 2.980 115 H HA 0.410 4.966 4.556 -0.000 0.000 0.367 115 H C -2.615 172.757 175.328 0.074 0.000 1.206 115 H CA -1.364 54.631 56.048 -0.089 0.000 1.126 115 H CB 1.562 31.284 29.762 -0.066 0.000 1.838 115 H HN 0.398 nan 8.280 nan 0.000 0.552 116 P HA 0.058 nan 4.420 nan 0.000 0.267 116 P C 0.991 178.369 177.300 0.130 0.000 1.200 116 P CA -0.070 63.179 63.100 0.248 0.000 0.772 116 P CB 1.006 32.832 31.700 0.210 0.000 0.855 117 L N 0.871 122.123 121.223 0.048 0.000 2.291 117 L HA -0.056 4.284 4.340 -0.000 0.000 0.214 117 L C 0.659 177.405 176.870 -0.207 0.000 1.120 117 L CA 0.846 55.621 54.840 -0.109 0.000 0.799 117 L CB -0.623 41.312 42.059 -0.207 0.000 0.925 117 L HN 0.491 nan 8.230 nan 0.000 0.446 118 H N -0.666 118.429 119.070 0.041 0.000 2.502 118 H HA 0.123 4.679 4.556 -0.000 0.000 0.327 118 H C -1.524 173.815 175.328 0.019 0.000 1.099 118 H CA -1.667 54.395 56.048 0.024 0.000 1.323 118 H CB 0.847 30.621 29.762 0.021 0.000 1.450 118 H HN -0.194 nan 8.280 nan 0.000 0.502 119 P HA -0.196 nan 4.420 nan 0.000 0.215 119 P C 1.390 178.721 177.300 0.051 0.000 1.157 119 P CA 0.779 63.910 63.100 0.052 0.000 0.868 119 P CB 0.264 31.986 31.700 0.038 0.000 0.788 120 V N 0.066 120.016 119.914 0.061 0.000 2.295 120 V HA -0.245 3.875 4.120 -0.000 0.000 0.246 120 V C 2.348 178.468 176.094 0.042 0.000 1.049 120 V CA 2.097 64.420 62.300 0.038 0.000 1.024 120 V CB -1.296 30.542 31.823 0.026 0.000 0.648 120 V HN 0.069 nan 8.190 nan 0.000 0.447 121 E N -0.055 120.184 120.200 0.064 0.000 2.077 121 E HA -0.199 4.151 4.350 -0.000 0.000 0.193 121 E C 2.304 178.949 176.600 0.075 0.000 0.989 121 E CA 1.227 57.666 56.400 0.066 0.000 0.800 121 E CB -0.406 29.346 29.700 0.086 0.000 0.746 121 E HN 0.482 nan 8.360 nan 0.000 0.452 122 R N 0.584 121.134 120.500 0.085 0.000 2.096 122 R HA -0.056 4.283 4.340 -0.000 0.000 0.235 122 R C 0.809 177.133 176.300 0.040 0.000 1.127 122 R CA 1.266 57.414 56.100 0.081 0.000 0.968 122 R CB 0.022 30.346 30.300 0.039 0.000 0.861 122 R HN 0.081 nan 8.270 nan 0.000 0.440 123 N N 0.004 118.716 118.700 0.021 0.000 2.383 123 N HA -0.045 4.695 4.740 -0.000 0.000 0.192 123 N C 0.778 176.293 175.510 0.009 0.000 1.141 123 N CA 0.779 53.831 53.050 0.003 0.000 0.851 123 N CB 0.752 39.238 38.487 -0.002 0.000 0.976 123 N HN 0.283 nan 8.380 nan 0.000 0.465 124 S N -1.073 114.638 115.700 0.018 0.000 2.603 124 S HA 0.181 4.651 4.470 -0.000 0.000 0.220 124 S C 1.487 176.090 174.600 0.005 0.000 0.967 124 S CA 0.410 58.617 58.200 0.012 0.000 0.920 124 S CB -0.080 63.129 63.200 0.015 0.000 0.773 124 S HN 0.335 nan 8.310 nan 0.000 0.529 125 G N 0.754 109.555 108.800 0.003 0.000 2.179 125 G HA2 -0.238 3.722 3.960 -0.000 0.000 0.260 125 G HA3 -0.238 3.722 3.960 -0.000 0.000 0.260 125 G C -0.111 174.766 174.900 -0.038 0.000 0.977 125 G CA 0.310 45.406 45.100 -0.007 0.000 0.641 125 G HN 0.601 nan 8.290 nan 0.000 0.533 126 K N 0.531 120.904 120.400 -0.045 0.000 2.259 126 K HA 0.653 4.973 4.320 -0.000 0.000 0.249 126 K C 0.197 176.715 176.600 -0.136 0.000 0.942 126 K CA -0.451 55.763 56.287 -0.121 0.000 0.816 126 K CB 1.900 34.364 32.500 -0.059 0.000 1.155 126 K HN 0.588 nan 8.250 nan 0.000 0.428 127 E N 0.813 120.800 120.200 -0.356 0.000 2.421 127 E HA 0.465 4.815 4.350 -0.000 0.000 0.265 127 E C -1.213 175.281 176.600 -0.176 0.000 0.990 127 E CA -0.932 55.305 56.400 -0.272 0.000 0.874 127 E CB 1.458 30.886 29.700 -0.453 0.000 1.646 127 E HN 0.581 nan 8.360 nan 0.000 0.451 128 Y N -2.159 118.028 120.300 -0.189 0.000 2.744 128 Y HA 0.809 5.359 4.550 -0.000 0.000 0.330 128 Y C -0.645 175.318 175.900 0.106 0.000 1.263 128 Y CA -0.844 57.313 58.100 0.095 0.000 1.065 128 Y CB 1.377 39.876 38.460 0.065 0.000 1.306 128 Y HN 0.808 nan 8.280 nan 0.000 0.459 129 G N 0.413 109.319 108.800 0.176 0.000 2.725 129 G HA2 0.683 4.642 3.960 -0.000 0.000 0.288 129 G HA3 0.683 4.642 3.960 -0.000 0.000 0.288 129 G C -2.229 172.740 174.900 0.116 0.000 1.399 129 G CA -1.562 43.548 45.100 0.016 0.000 0.859 129 G HN 0.591 nan 8.290 nan 0.000 0.479 130 K N 1.393 121.831 120.400 0.064 0.000 2.482 130 K HA 0.440 4.760 4.320 -0.000 0.000 0.251 130 K C -2.720 173.921 176.600 0.067 0.000 0.936 130 K CA -1.680 54.661 56.287 0.090 0.000 0.791 130 K CB 3.289 35.846 32.500 0.096 0.000 1.213 130 K HN 0.319 nan 8.250 nan 0.000 0.428 131 P HA 0.045 nan 4.420 nan 0.000 0.270 131 P C -0.555 176.781 177.300 0.059 0.000 1.223 131 P CA -0.343 62.792 63.100 0.059 0.000 0.785 131 P CB 0.811 32.542 31.700 0.051 0.000 0.923 132 V N 2.421 122.373 119.914 0.063 0.000 2.604 132 V HA 0.426 4.546 4.120 -0.000 0.000 0.305 132 V C 0.227 176.361 176.094 0.067 0.000 1.043 132 V CA -0.482 61.856 62.300 0.063 0.000 0.888 132 V CB 1.837 33.700 31.823 0.066 0.000 0.995 132 V HN 0.543 nan 8.190 nan 0.000 0.429 133 K N 4.801 125.240 120.400 0.063 0.000 2.397 133 K HA 0.724 5.044 4.320 -0.000 0.000 0.253 133 K C -1.755 174.891 176.600 0.078 0.000 0.932 133 K CA -0.582 55.744 56.287 0.065 0.000 0.795 133 K CB 1.775 34.305 32.500 0.049 0.000 1.159 133 K HN 0.640 nan 8.250 nan 0.000 0.424 134 I N 3.184 123.811 120.570 0.096 0.000 2.498 134 I HA 0.318 4.488 4.170 -0.000 0.000 0.290 134 I C 0.745 176.930 176.117 0.114 0.000 1.032 134 I CA -0.896 60.479 61.300 0.124 0.000 1.073 134 I CB 2.067 40.186 38.000 0.199 0.000 1.251 134 I HN 0.830 nan 8.210 nan 0.000 0.426 135 G N 4.879 113.744 108.800 0.109 0.000 2.485 135 G HA2 0.198 4.158 3.960 -0.000 0.000 0.260 135 G HA3 0.198 4.158 3.960 -0.000 0.000 0.260 135 G C -0.092 174.879 174.900 0.118 0.000 1.459 135 G CA -0.500 44.658 45.100 0.096 0.000 1.060 135 G HN 0.589 nan 8.290 nan 0.000 0.546 136 N N 0.938 119.702 118.700 0.108 0.000 2.508 136 N HA 0.144 4.884 4.740 -0.000 0.000 0.285 136 N C -0.148 175.448 175.510 0.143 0.000 1.144 136 N CA -0.365 52.762 53.050 0.128 0.000 0.978 136 N CB 0.836 39.388 38.487 0.108 0.000 1.180 136 N HN 0.500 nan 8.380 nan 0.000 0.484 137 N N -1.405 117.400 118.700 0.175 0.000 2.725 137 N HA -0.157 4.583 4.740 -0.000 0.000 0.249 137 N C -0.859 174.769 175.510 0.196 0.000 1.103 137 N CA 0.392 53.543 53.050 0.168 0.000 0.707 137 N CB -1.591 36.957 38.487 0.101 0.000 1.043 137 N HN 0.231 nan 8.380 nan 0.000 0.553 138 V N 0.616 120.671 119.914 0.234 0.000 2.488 138 V HA 0.219 4.339 4.120 -0.000 0.000 0.277 138 V C 0.342 176.670 176.094 0.390 0.000 1.046 138 V CA -0.515 61.949 62.300 0.274 0.000 0.986 138 V CB 0.997 32.976 31.823 0.261 0.000 0.989 138 V HN 0.357 nan 8.190 nan 0.000 0.475 139 W N 6.767 128.154 121.300 0.145 0.000 2.278 139 W HA 0.624 5.284 4.660 -0.000 0.000 0.317 139 W C -0.967 175.628 176.519 0.125 0.000 1.030 139 W CA -1.364 56.069 57.345 0.147 0.000 1.334 139 W CB 1.083 30.598 29.460 0.092 0.000 1.215 139 W HN 0.327 nan 8.180 nan 0.000 0.405 140 V N 7.745 127.860 119.914 0.335 0.000 2.364 140 V HA 0.579 4.699 4.120 -0.000 0.000 0.272 140 V C 1.035 177.102 176.094 -0.044 0.000 1.036 140 V CA -0.492 61.803 62.300 -0.008 0.000 0.880 140 V CB 0.455 32.153 31.823 -0.209 0.000 0.991 140 V HN 0.684 nan 8.190 nan 0.000 0.460 141 G N 3.266 111.910 108.800 -0.260 0.000 2.599 141 G HA2 0.480 4.440 3.960 -0.000 0.000 0.264 141 G HA3 0.480 4.440 3.960 -0.000 0.000 0.264 141 G C 0.525 175.400 174.900 -0.042 0.000 1.200 141 G CA -0.107 44.880 45.100 -0.189 0.000 0.896 141 G HN 1.041 nan 8.290 nan 0.000 0.536 142 G N -1.598 107.221 108.800 0.033 0.000 2.305 142 G HA2 0.498 4.458 3.960 -0.000 0.000 0.243 142 G HA3 0.498 4.458 3.960 -0.000 0.000 0.243 142 G C 1.273 176.170 174.900 -0.005 0.000 1.288 142 G CA 0.759 45.891 45.100 0.054 0.000 0.901 142 G HN 1.976 nan 8.290 nan 0.000 0.516 143 G N 0.659 109.453 108.800 -0.010 0.000 2.189 143 G HA2 0.096 4.056 3.960 -0.000 0.000 0.267 143 G HA3 0.096 4.056 3.960 -0.000 0.000 0.267 143 G C 0.812 175.647 174.900 -0.108 0.000 0.975 143 G CA 0.750 45.813 45.100 -0.063 0.000 0.644 143 G HN 1.965 nan 8.290 nan 0.000 0.537 144 A N -0.438 122.315 122.820 -0.113 0.000 2.425 144 A HA 0.656 4.976 4.320 -0.000 0.000 0.242 144 A C 0.389 177.870 177.584 -0.172 0.000 1.077 144 A CA 0.403 52.355 52.037 -0.141 0.000 0.781 144 A CB 0.343 19.245 19.000 -0.163 0.000 1.020 144 A HN 0.855 nan 8.150 nan 0.000 0.494 145 I N 2.377 122.852 120.570 -0.158 0.000 2.418 145 I HA 0.249 4.419 4.170 -0.000 0.000 0.287 145 I C -0.913 175.101 176.117 -0.171 0.000 1.008 145 I CA -0.497 60.688 61.300 -0.192 0.000 1.104 145 I CB 1.600 39.540 38.000 -0.100 0.000 1.264 145 I HN 0.352 nan 8.210 nan 0.000 0.438 146 I N 5.956 126.388 120.570 -0.230 0.000 2.328 146 I HA 0.316 4.486 4.170 -0.000 0.000 0.287 146 I C 0.230 176.290 176.117 -0.095 0.000 1.012 146 I CA -0.575 60.641 61.300 -0.140 0.000 1.195 146 I CB 0.389 38.312 38.000 -0.130 0.000 1.350 146 I HN 0.525 nan 8.210 nan 0.000 0.464 147 N N 7.500 126.199 118.700 -0.001 0.000 2.408 147 N HA 0.364 5.104 4.740 -0.000 0.000 0.260 147 N C -2.404 173.153 175.510 0.079 0.000 1.242 147 N CA -1.248 51.856 53.050 0.089 0.000 0.959 147 N CB 0.645 39.186 38.487 0.090 0.000 1.201 147 N HN 0.210 nan 8.380 nan 0.000 0.511 148 P HA 0.089 nan 4.420 nan 0.000 0.268 148 P C 0.669 178.004 177.300 0.058 0.000 1.205 148 P CA 0.555 63.696 63.100 0.069 0.000 0.771 148 P CB 0.370 32.090 31.700 0.033 0.000 0.858 149 G N 0.735 109.570 108.800 0.058 0.000 2.176 149 G HA2 -0.221 3.739 3.960 -0.000 0.000 0.253 149 G HA3 -0.221 3.739 3.960 -0.000 0.000 0.253 149 G C 0.140 175.069 174.900 0.049 0.000 0.979 149 G CA -0.122 45.013 45.100 0.058 0.000 0.641 149 G HN 0.540 nan 8.290 nan 0.000 0.530 150 V N 1.445 121.386 119.914 0.044 0.000 2.614 150 V HA 0.557 4.677 4.120 -0.000 0.000 0.291 150 V C 0.649 176.766 176.094 0.039 0.000 1.049 150 V CA 0.416 62.738 62.300 0.036 0.000 1.038 150 V CB 1.656 33.494 31.823 0.025 0.000 0.980 150 V HN 0.373 nan 8.190 nan 0.000 0.481 151 S N 5.388 121.110 115.700 0.037 0.000 2.482 151 S HA 0.687 5.156 4.470 -0.000 0.000 0.303 151 S C -0.520 174.104 174.600 0.040 0.000 1.091 151 S CA -0.437 57.788 58.200 0.041 0.000 1.057 151 S CB 1.321 64.544 63.200 0.038 0.000 1.031 151 S HN 0.498 nan 8.310 nan 0.000 0.485 152 I N 2.321 122.922 120.570 0.052 0.000 2.406 152 I HA 0.449 4.619 4.170 -0.000 0.000 0.290 152 I C 0.930 177.084 176.117 0.062 0.000 0.999 152 I CA -0.660 60.672 61.300 0.053 0.000 1.124 152 I CB 1.632 39.670 38.000 0.064 0.000 1.289 152 I HN 0.720 nan 8.210 nan 0.000 0.441 153 G N 4.151 112.983 108.800 0.053 0.000 2.621 153 G HA2 0.160 4.120 3.960 -0.000 0.000 0.271 153 G HA3 0.160 4.120 3.960 -0.000 0.000 0.271 153 G C -0.356 174.584 174.900 0.067 0.000 1.236 153 G CA -0.489 44.643 45.100 0.053 0.000 0.958 153 G HN 0.555 nan 8.290 nan 0.000 0.512 154 D N 0.519 120.957 120.400 0.063 0.000 2.443 154 D HA 0.028 4.668 4.640 -0.000 0.000 0.239 154 D C 0.605 176.949 176.300 0.074 0.000 1.136 154 D CA 0.302 54.345 54.000 0.072 0.000 0.879 154 D CB 0.544 41.380 40.800 0.059 0.000 1.195 154 D HN 0.440 nan 8.370 nan 0.000 0.443 155 N N -1.072 117.683 118.700 0.092 0.000 2.778 155 N HA -0.203 4.537 4.740 -0.000 0.000 0.249 155 N C -0.118 175.452 175.510 0.100 0.000 1.069 155 N CA 1.053 54.160 53.050 0.096 0.000 0.831 155 N CB -1.516 37.013 38.487 0.069 0.000 1.142 155 N HN 0.555 nan 8.380 nan 0.000 0.573 156 A N 0.342 123.218 122.820 0.094 0.000 2.407 156 A HA 0.524 4.844 4.320 -0.000 0.000 0.248 156 A C 0.527 178.164 177.584 0.089 0.000 1.082 156 A CA -0.027 52.054 52.037 0.073 0.000 0.785 156 A CB 0.873 19.906 19.000 0.054 0.000 1.020 156 A HN 0.072 nan 8.150 nan 0.000 0.489 157 V N 3.868 123.801 119.914 0.032 0.000 2.444 157 V HA 0.295 4.415 4.120 -0.000 0.000 0.294 157 V C -0.603 175.394 176.094 -0.163 0.000 1.022 157 V CA -0.530 61.742 62.300 -0.047 0.000 0.850 157 V CB 1.445 33.238 31.823 -0.050 0.000 0.992 157 V HN 0.672 nan 8.190 nan 0.000 0.426 158 I N 4.224 124.652 120.570 -0.237 0.000 2.312 158 I HA 0.521 4.691 4.170 -0.000 0.000 0.290 158 I C 0.821 176.733 176.117 -0.342 0.000 1.008 158 I CA -0.383 60.781 61.300 -0.227 0.000 1.226 158 I CB 1.124 39.021 38.000 -0.173 0.000 1.371 158 I HN 0.689 nan 8.210 nan 0.000 0.468 159 A N 5.355 128.014 122.820 -0.269 0.000 2.466 159 A HA 0.333 4.653 4.320 -0.000 0.000 0.238 159 A C 0.839 178.294 177.584 -0.215 0.000 1.074 159 A CA -0.244 51.631 52.037 -0.271 0.000 0.774 159 A CB 0.046 18.943 19.000 -0.172 0.000 1.015 159 A HN 0.860 nan 8.150 nan 0.000 0.498 160 S N 0.790 116.380 115.700 -0.183 0.000 2.558 160 S HA 0.409 4.879 4.470 -0.000 0.000 0.288 160 S C 1.237 175.785 174.600 -0.086 0.000 1.318 160 S CA 0.217 58.353 58.200 -0.108 0.000 1.056 160 S CB 0.436 63.605 63.200 -0.051 0.000 0.853 160 S HN 2.574 nan 8.310 nan 0.000 0.505 161 G N 1.239 109.993 108.800 -0.076 0.000 2.184 161 G HA2 -0.080 3.880 3.960 -0.000 0.000 0.264 161 G HA3 -0.080 3.880 3.960 -0.000 0.000 0.264 161 G C 0.349 175.206 174.900 -0.072 0.000 0.975 161 G CA 0.107 45.167 45.100 -0.067 0.000 0.642 161 G HN 1.729 nan 8.290 nan 0.000 0.536 162 A N -0.394 122.373 122.820 -0.088 0.000 2.462 162 A HA 0.611 4.931 4.320 -0.000 0.000 0.243 162 A C 0.420 177.960 177.584 -0.074 0.000 1.076 162 A CA 0.561 52.550 52.037 -0.080 0.000 0.773 162 A CB 0.953 19.896 19.000 -0.096 0.000 1.010 162 A HN 1.158 nan 8.150 nan 0.000 0.493 163 V N 4.022 123.904 119.914 -0.053 0.000 2.313 163 V HA 0.240 4.360 4.120 -0.000 0.000 0.278 163 V C -0.243 175.833 176.094 -0.031 0.000 1.017 163 V CA -0.444 61.833 62.300 -0.039 0.000 0.823 163 V CB 1.135 32.947 31.823 -0.018 0.000 1.010 163 V HN 0.591 nan 8.190 nan 0.000 0.443 164 V N 5.022 124.912 119.914 -0.039 0.000 2.368 164 V HA 0.244 4.364 4.120 -0.000 0.000 0.266 164 V C 1.280 177.370 176.094 -0.007 0.000 1.045 164 V CA 0.410 62.692 62.300 -0.029 0.000 0.899 164 V CB 1.071 32.868 31.823 -0.043 0.000 1.006 164 V HN 1.013 nan 8.190 nan 0.000 0.470 165 T N 1.257 115.813 114.554 0.003 0.000 2.990 165 T HA 0.337 4.687 4.350 -0.000 0.000 0.250 165 T C 0.487 175.199 174.700 0.019 0.000 1.041 165 T CA -0.042 62.068 62.100 0.017 0.000 1.010 165 T CB 0.350 69.228 68.868 0.017 0.000 1.003 165 T HN 0.504 nan 8.240 nan 0.000 0.499 166 K N 0.965 121.372 120.400 0.012 0.000 2.444 166 K HA 0.499 4.819 4.320 -0.000 0.000 0.252 166 K C -1.495 175.113 176.600 0.014 0.000 0.993 166 K CA -1.087 55.209 56.287 0.016 0.000 0.847 166 K CB 1.316 33.824 32.500 0.013 0.000 1.340 166 K HN -0.068 nan 8.250 nan 0.000 0.446 167 D N 1.089 121.500 120.400 0.018 0.000 2.478 167 D HA 0.050 4.690 4.640 -0.000 0.000 0.234 167 D C -0.609 175.700 176.300 0.015 0.000 1.154 167 D CA 0.242 54.254 54.000 0.020 0.000 0.874 167 D CB 0.671 41.484 40.800 0.022 0.000 1.198 167 D HN 0.007 nan 8.370 nan 0.000 0.455 168 V N 4.134 124.058 119.914 0.017 0.000 2.384 168 V HA 0.304 4.424 4.120 -0.000 0.000 0.287 168 V C -2.023 174.084 176.094 0.021 0.000 1.020 168 V CA -1.595 60.713 62.300 0.014 0.000 0.850 168 V CB 1.678 33.507 31.823 0.010 0.000 0.987 168 V HN 0.450 nan 8.190 nan 0.000 0.436 169 P HA 0.181 nan 4.420 nan 0.000 0.273 169 P C -0.371 176.945 177.300 0.027 0.000 1.250 169 P CA -0.572 62.541 63.100 0.022 0.000 0.793 169 P CB 0.402 32.112 31.700 0.017 0.000 1.011 170 N N 1.839 120.557 118.700 0.030 0.000 2.329 170 N HA -0.063 4.677 4.740 -0.000 0.000 0.237 170 N C 0.436 175.966 175.510 0.032 0.000 1.258 170 N CA 0.608 53.679 53.050 0.035 0.000 0.866 170 N CB -0.749 37.758 38.487 0.032 0.000 1.102 170 N HN 0.414 nan 8.380 nan 0.000 0.440 171 N N -2.007 116.716 118.700 0.039 0.000 2.721 171 N HA -0.167 4.573 4.740 -0.000 0.000 0.249 171 N C -0.609 174.918 175.510 0.030 0.000 1.072 171 N CA 0.753 53.825 53.050 0.037 0.000 0.710 171 N CB -1.510 36.995 38.487 0.031 0.000 0.993 171 N HN 0.433 nan 8.380 nan 0.000 0.547 172 V N -4.491 115.438 119.914 0.026 0.000 3.074 172 V HA 0.799 4.919 4.120 -0.000 0.000 0.314 172 V C 0.400 176.496 176.094 0.005 0.000 1.117 172 V CA -0.973 61.335 62.300 0.014 0.000 1.014 172 V CB 2.650 34.477 31.823 0.007 0.000 1.057 172 V HN -0.139 nan 8.190 nan 0.000 0.438 173 V N 2.936 122.844 119.914 -0.010 0.000 2.394 173 V HA 0.662 4.782 4.120 -0.000 0.000 0.282 173 V C 0.170 176.237 176.094 -0.045 0.000 1.031 173 V CA -0.170 62.106 62.300 -0.040 0.000 0.881 173 V CB 1.306 33.102 31.823 -0.046 0.000 0.982 173 V HN 1.068 nan 8.190 nan 0.000 0.451 174 V N 1.994 121.871 119.914 -0.063 0.000 2.715 174 V HA 1.113 5.233 4.120 -0.000 0.000 0.310 174 V C 0.166 176.214 176.094 -0.077 0.000 1.054 174 V CA -0.283 61.983 62.300 -0.056 0.000 0.928 174 V CB 1.510 33.307 31.823 -0.044 0.000 1.007 174 V HN 1.024 nan 8.190 nan 0.000 0.437 175 G N 0.193 108.955 108.800 -0.062 0.000 2.692 175 G HA2 0.885 4.845 3.960 -0.000 0.000 0.291 175 G HA3 0.885 4.845 3.960 -0.000 0.000 0.291 175 G C -0.192 174.678 174.900 -0.049 0.000 1.423 175 G CA 0.065 45.125 45.100 -0.067 0.000 0.843 175 G HN 2.211 nan 8.290 nan 0.000 0.486 176 G N -0.621 108.150 108.800 -0.048 0.000 2.655 176 G HA2 0.067 4.027 3.960 -0.000 0.000 0.680 176 G HA3 0.067 4.027 3.960 -0.000 0.000 0.680 176 G C -0.644 174.236 174.900 -0.032 0.000 1.302 176 G CA -0.122 44.957 45.100 -0.036 0.000 0.872 176 G HN 1.257 nan 8.290 nan 0.000 0.540 177 N N 0.861 119.546 118.700 -0.024 0.000 2.576 177 N HA 0.600 5.339 4.740 -0.000 0.000 0.269 177 N C -2.347 173.156 175.510 -0.012 0.000 1.058 177 N CA -1.234 51.805 53.050 -0.019 0.000 0.860 177 N CB 1.303 39.780 38.487 -0.018 0.000 1.249 177 N HN 0.507 nan 8.380 nan 0.000 0.525 178 P HA 0.283 nan 4.420 nan 0.000 0.276 178 P C -0.829 176.462 177.300 -0.016 0.000 1.244 178 P CA -0.595 62.499 63.100 -0.010 0.000 0.801 178 P CB 0.914 32.612 31.700 -0.003 0.000 1.006 179 A N 2.281 125.089 122.820 -0.021 0.000 2.477 179 A HA 0.425 4.745 4.320 -0.000 0.000 0.246 179 A C 0.066 177.637 177.584 -0.021 0.000 1.078 179 A CA 0.041 52.061 52.037 -0.028 0.000 0.770 179 A CB -0.350 18.628 19.000 -0.037 0.000 1.011 179 A HN 0.600 nan 8.150 nan 0.000 0.494 180 K N 1.329 121.715 120.400 -0.023 0.000 2.435 180 K HA 0.620 4.940 4.320 -0.000 0.000 0.251 180 K C -1.137 175.452 176.600 -0.020 0.000 0.954 180 K CA -0.987 55.290 56.287 -0.017 0.000 0.820 180 K CB 1.536 34.028 32.500 -0.013 0.000 1.292 180 K HN 0.208 nan 8.250 nan 0.000 0.436 181 V N 3.105 123.011 119.914 -0.014 0.000 2.557 181 V HA -0.022 4.097 4.120 -0.000 0.000 0.301 181 V C 1.066 177.151 176.094 -0.014 0.000 1.026 181 V CA 0.346 62.638 62.300 -0.013 0.000 1.137 181 V CB -0.399 31.420 31.823 -0.006 0.000 0.917 181 V HN 0.868 nan 8.190 nan 0.000 0.484 182 I N 1.423 121.982 120.570 -0.019 0.000 4.154 182 I HA 0.553 4.723 4.170 -0.000 0.000 0.334 182 I C 0.315 176.424 176.117 -0.012 0.000 1.371 182 I CA -0.108 61.182 61.300 -0.018 0.000 1.110 182 I CB 0.204 38.189 38.000 -0.026 0.000 1.085 182 I HN 0.606 nan 8.210 nan 0.000 0.398 183 K N 0.656 121.051 120.400 -0.009 0.000 2.712 183 K HA 0.321 4.641 4.320 -0.000 0.000 0.274 183 K C -1.390 175.212 176.600 0.003 0.000 1.025 183 K CA -0.351 55.935 56.287 -0.002 0.000 0.904 183 K CB 1.880 34.380 32.500 -0.001 0.000 1.392 183 K HN -0.012 nan 8.250 nan 0.000 0.392 184 T N 3.844 118.403 114.554 0.008 0.000 2.829 184 T HA 0.491 4.841 4.350 -0.000 0.000 0.282 184 T C -0.132 174.579 174.700 0.018 0.000 0.990 184 T CA -0.520 61.587 62.100 0.012 0.000 1.028 184 T CB 0.391 69.266 68.868 0.011 0.000 0.951 184 T HN 0.348 nan 8.240 nan 0.000 0.460 185 I N 3.429 124.014 120.570 0.023 0.000 2.312 185 I HA 0.258 4.428 4.170 -0.000 0.000 0.290 185 I C -0.165 175.968 176.117 0.026 0.000 1.008 185 I CA -0.980 60.338 61.300 0.030 0.000 1.226 185 I CB 1.078 39.104 38.000 0.043 0.000 1.371 185 I HN 0.581 nan 8.210 nan 0.000 0.468 186 E N 6.765 126.979 120.200 0.022 0.000 2.180 186 E HA 0.465 4.815 4.350 -0.000 0.000 0.283 186 E C -0.660 175.950 176.600 0.018 0.000 1.061 186 E CA -0.422 55.989 56.400 0.018 0.000 0.861 186 E CB 0.321 30.030 29.700 0.015 0.000 1.056 186 E HN 0.503 nan 8.360 nan 0.000 0.407 187 E N 0.000 120.210 120.200 0.016 0.000 2.725 187 E HA 0.000 4.350 4.350 -0.000 0.000 0.291 187 E CA 0.000 56.408 56.400 0.014 0.000 0.976 187 E CB 0.000 29.706 29.700 0.010 0.000 0.812 187 E HN 0.000 nan 8.360 nan 0.000 0.440