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 3n07_1_C DATA FIRST_RESID 2 DATA SEQUENCE SSTVSTLYGE VEPSLLEIAK QIKLLICDVD GVFSDGLIYX GNQGEELKTF DATA SEQUENCE HTRDGYGVKA LXNAGIEIAI ITGRRSQIVE NRXKALGISL IYQGQDDKVQ DATA SEQUENCE AYYDICQKLA IAPEQTGYIG DDLIDWPVXE KVALRVCVAD GHPLLAQRAN DATA SEQUENCE YVTHIKGGHG AVREVCDLIL QARNEL 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 S HA 0.000 nan 4.470 nan 0.000 0.327 2 S C 0.000 174.611 174.600 0.018 0.000 1.055 2 S CA 0.000 58.210 58.200 0.017 0.000 1.107 2 S CB 0.000 63.212 63.200 0.021 0.000 0.593 3 S N 1.015 116.728 115.700 0.021 0.000 2.819 3 S HA 0.384 4.854 4.470 -0.000 0.000 0.249 3 S C 0.373 174.989 174.600 0.026 0.000 1.030 3 S CA 0.349 58.561 58.200 0.021 0.000 1.052 3 S CB -0.359 62.853 63.200 0.020 0.000 1.017 3 S HN 1.115 nan 8.310 nan 0.000 0.576 4 T N 0.213 114.785 114.554 0.030 0.000 2.898 4 T HA 0.587 4.937 4.350 -0.000 0.000 0.301 4 T C -0.018 174.703 174.700 0.035 0.000 1.049 4 T CA -0.324 61.799 62.100 0.039 0.000 1.095 4 T CB 1.101 69.999 68.868 0.049 0.000 0.976 4 T HN -0.051 nan 8.240 nan 0.000 0.539 5 V N 2.355 122.293 119.914 0.041 0.000 2.680 5 V HA 0.440 4.559 4.120 -0.000 0.000 0.309 5 V C 0.306 176.425 176.094 0.042 0.000 1.052 5 V CA -0.947 61.373 62.300 0.034 0.000 0.908 5 V CB 2.244 34.084 31.823 0.028 0.000 1.001 5 V HN 1.157 nan 8.190 nan 0.000 0.431 6 S N 2.882 118.600 115.700 0.031 0.000 2.564 6 S HA 0.454 4.924 4.470 -0.000 0.000 0.278 6 S C 0.381 175.003 174.600 0.036 0.000 1.333 6 S CA -0.361 57.857 58.200 0.030 0.000 1.048 6 S CB 1.011 64.217 63.200 0.009 0.000 0.900 6 S HN 1.000 nan 8.310 nan 0.000 0.505 7 T N -0.276 114.310 114.554 0.054 0.000 2.870 7 T HA 0.506 4.856 4.350 -0.000 0.000 0.277 7 T C 1.112 175.819 174.700 0.012 0.000 1.000 7 T CA -1.000 61.144 62.100 0.074 0.000 0.982 7 T CB 0.202 69.174 68.868 0.173 0.000 1.249 7 T HN 0.327 nan 8.240 nan 0.000 0.589 8 L N -0.657 120.552 121.223 -0.023 0.000 2.456 8 L HA 0.045 4.385 4.340 -0.000 0.000 0.224 8 L C 1.381 177.964 176.870 -0.480 0.000 1.148 8 L CA 1.183 55.846 54.840 -0.294 0.000 0.825 8 L CB -0.538 41.241 42.059 -0.466 0.000 0.937 8 L HN 0.679 nan 8.230 nan 0.000 0.450 9 Y N -1.454 118.801 120.300 -0.075 0.000 2.430 9 Y HA 0.437 4.987 4.550 -0.000 0.000 0.254 9 Y C 1.256 176.848 175.900 -0.512 0.000 1.088 9 Y CA 0.140 58.108 58.100 -0.219 0.000 1.267 9 Y CB 0.892 39.297 38.460 -0.091 0.000 1.204 9 Y HN 0.044 nan 8.280 nan 0.000 0.515 10 G N -0.522 108.206 108.800 -0.121 0.000 2.513 10 G HA2 0.182 4.142 3.960 -0.000 0.000 0.182 10 G HA3 0.182 4.142 3.960 -0.000 0.000 0.182 10 G C -1.648 173.298 174.900 0.077 0.000 1.190 10 G CA -0.873 44.168 45.100 -0.097 0.000 0.987 10 G HN -0.207 nan 8.290 nan 0.000 0.479 11 E N 0.150 120.440 120.200 0.150 0.000 2.212 11 E HA 0.609 4.959 4.350 -0.000 0.000 0.268 11 E C -0.351 176.356 176.600 0.179 0.000 0.902 11 E CA -0.602 55.878 56.400 0.132 0.000 0.779 11 E CB 2.335 32.091 29.700 0.093 0.000 1.172 11 E HN 1.199 nan 8.360 nan 0.000 0.409 12 V N -1.061 118.938 119.914 0.141 0.000 3.040 12 V HA 0.508 4.628 4.120 -0.000 0.000 0.312 12 V C -0.051 176.095 176.094 0.087 0.000 1.115 12 V CA -1.114 61.270 62.300 0.141 0.000 0.998 12 V CB 2.203 34.110 31.823 0.140 0.000 1.042 12 V HN 0.376 nan 8.190 nan 0.000 0.433 13 E N 3.585 123.833 120.200 0.080 0.000 2.392 13 E HA 0.214 4.564 4.350 -0.000 0.000 0.264 13 E C -1.726 174.899 176.600 0.042 0.000 1.024 13 E CA -1.926 54.507 56.400 0.055 0.000 0.903 13 E CB 1.168 30.899 29.700 0.051 0.000 0.963 13 E HN 0.619 nan 8.360 nan 0.000 0.432 14 P HA -0.189 nan 4.420 nan 0.000 0.219 14 P C 1.218 178.529 177.300 0.019 0.000 1.146 14 P CA 1.338 64.451 63.100 0.023 0.000 0.808 14 P CB 0.183 31.895 31.700 0.020 0.000 0.779 15 S N -0.441 115.273 115.700 0.024 0.000 2.399 15 S HA -0.153 4.317 4.470 -0.000 0.000 0.231 15 S C 1.989 176.601 174.600 0.020 0.000 1.022 15 S CA 0.941 59.154 58.200 0.022 0.000 0.983 15 S CB -1.609 61.607 63.200 0.027 0.000 0.803 15 S HN 0.042 nan 8.310 nan 0.000 0.480 16 L N 1.122 122.359 121.223 0.023 0.000 2.056 16 L HA 0.209 4.549 4.340 -0.000 0.000 0.207 16 L C 2.328 179.186 176.870 -0.019 0.000 1.078 16 L CA 1.382 56.229 54.840 0.011 0.000 0.749 16 L CB -0.486 41.589 42.059 0.026 0.000 0.901 16 L HN 0.325 nan 8.230 nan 0.000 0.433 17 L N -0.904 120.310 121.223 -0.016 0.000 2.083 17 L HA -0.163 4.177 4.340 -0.000 0.000 0.209 17 L C 2.617 179.480 176.870 -0.012 0.000 1.083 17 L CA 0.916 55.742 54.840 -0.022 0.000 0.752 17 L CB -0.696 41.357 42.059 -0.010 0.000 0.899 17 L HN 0.296 nan 8.230 nan 0.000 0.433 18 E N 0.429 120.628 120.200 -0.001 0.000 2.070 18 E HA -0.235 4.115 4.350 -0.000 0.000 0.197 18 E C 2.243 178.844 176.600 0.002 0.000 1.004 18 E CA 1.489 57.891 56.400 0.003 0.000 0.805 18 E CB -0.214 29.491 29.700 0.008 0.000 0.744 18 E HN 0.518 nan 8.360 nan 0.000 0.451 19 I N 0.897 121.468 120.570 0.002 0.000 2.179 19 I HA -0.255 3.915 4.170 -0.000 0.000 0.242 19 I C 2.520 178.634 176.117 -0.004 0.000 1.088 19 I CA 1.184 62.486 61.300 0.004 0.000 1.357 19 I CB -0.313 37.694 38.000 0.011 0.000 1.051 19 I HN 0.002 nan 8.210 nan 0.000 0.409 20 A N 0.616 123.423 122.820 -0.021 0.000 1.933 20 A HA -0.217 4.103 4.320 -0.000 0.000 0.218 20 A C 2.271 179.844 177.584 -0.019 0.000 1.175 20 A CA 1.523 53.539 52.037 -0.034 0.000 0.628 20 A CB -0.481 18.476 19.000 -0.072 0.000 0.814 20 A HN 0.331 nan 8.150 nan 0.000 0.444 21 K N -0.683 119.709 120.400 -0.012 0.000 2.152 21 K HA -0.178 4.141 4.320 -0.000 0.000 0.206 21 K C 1.995 178.596 176.600 0.001 0.000 1.048 21 K CA 1.454 57.738 56.287 -0.005 0.000 0.933 21 K CB -0.030 32.469 32.500 -0.001 0.000 0.721 21 K HN 0.656 nan 8.250 nan 0.000 0.447 22 Q N 0.975 120.777 119.800 0.003 0.000 2.247 22 Q HA 0.034 4.374 4.340 -0.000 0.000 0.211 22 Q C -0.130 175.878 176.000 0.013 0.000 0.861 22 Q CA -0.088 55.720 55.803 0.008 0.000 0.949 22 Q CB 0.585 29.329 28.738 0.010 0.000 1.115 22 Q HN 0.091 nan 8.270 nan 0.000 0.507 23 I N 2.426 123.003 120.570 0.011 0.000 2.598 23 I HA -0.012 4.158 4.170 -0.000 0.000 0.284 23 I C 1.004 177.133 176.117 0.020 0.000 1.140 23 I CA 0.475 61.786 61.300 0.018 0.000 1.420 23 I CB 0.993 39.001 38.000 0.013 0.000 1.387 23 I HN 0.011 nan 8.210 nan 0.000 0.553 24 K N 4.776 125.193 120.400 0.029 0.000 2.402 24 K HA 0.279 4.599 4.320 -0.000 0.000 0.203 24 K C -0.454 176.168 176.600 0.037 0.000 1.077 24 K CA -0.075 56.229 56.287 0.028 0.000 1.051 24 K CB 0.667 33.182 32.500 0.026 0.000 0.907 24 K HN 0.441 nan 8.250 nan 0.000 0.554 25 L N 1.089 122.341 121.223 0.049 0.000 2.476 25 L HA 0.466 4.806 4.340 -0.000 0.000 0.269 25 L C -1.908 175.000 176.870 0.063 0.000 0.965 25 L CA -0.901 53.976 54.840 0.063 0.000 0.845 25 L CB 1.625 43.736 42.059 0.087 0.000 1.259 25 L HN -0.139 nan 8.230 nan 0.000 0.403 26 L N 6.255 127.508 121.223 0.051 0.000 2.319 26 L HA 0.665 5.005 4.340 -0.000 0.000 0.281 26 L C -1.054 175.827 176.870 0.018 0.000 1.005 26 L CA -0.059 54.801 54.840 0.033 0.000 0.828 26 L CB 1.209 43.280 42.059 0.019 0.000 1.227 26 L HN 0.583 nan 8.230 nan 0.000 0.415 27 I N 4.263 124.816 120.570 -0.027 0.000 2.392 27 I HA 0.438 4.608 4.170 -0.000 0.000 0.295 27 I C -0.665 175.205 176.117 -0.412 0.000 0.985 27 I CA -0.483 60.742 61.300 -0.125 0.000 1.221 27 I CB 1.435 39.419 38.000 -0.026 0.000 1.366 27 I HN 0.526 nan 8.210 nan 0.000 0.467 28 C N 3.764 122.897 119.300 -0.279 0.000 2.563 28 C HA 0.374 4.834 4.460 -0.000 0.000 0.314 28 C C 0.101 174.994 174.990 -0.162 0.000 1.199 28 C CA -0.589 58.279 59.018 -0.250 0.000 1.564 28 C CB 1.422 29.242 27.740 0.133 0.000 2.173 28 C HN 0.726 nan 8.230 nan 0.000 0.485 29 D N 0.791 121.104 120.400 -0.146 0.000 2.358 29 D HA 0.363 5.003 4.640 -0.000 0.000 0.244 29 D C 0.677 177.102 176.300 0.208 0.000 1.163 29 D CA -0.172 53.878 54.000 0.084 0.000 0.945 29 D CB 1.041 41.935 40.800 0.157 0.000 1.152 29 D HN 0.204 nan 8.370 nan 0.000 0.451 30 V N 0.542 120.586 119.914 0.217 0.000 2.543 30 V HA 0.044 4.164 4.120 -0.000 0.000 0.232 30 V C 0.323 176.555 176.094 0.230 0.000 1.087 30 V CA 0.598 63.072 62.300 0.291 0.000 1.113 30 V CB -0.417 31.536 31.823 0.217 0.000 0.779 30 V HN 0.596 nan 8.190 nan 0.000 0.495 31 D N 0.971 121.459 120.400 0.147 0.000 2.401 31 D HA 0.338 4.978 4.640 -0.000 0.000 0.254 31 D C 1.110 177.463 176.300 0.089 0.000 1.192 31 D CA 1.390 55.447 54.000 0.094 0.000 0.885 31 D CB 1.039 41.880 40.800 0.069 0.000 1.147 31 D HN 0.598 nan 8.370 nan 0.000 0.478 32 G N 1.278 110.121 108.800 0.070 0.000 2.217 32 G HA2 -0.299 3.661 3.960 -0.000 0.000 0.246 32 G HA3 -0.299 3.661 3.960 -0.000 0.000 0.246 32 G C 0.829 175.764 174.900 0.059 0.000 0.990 32 G CA 0.295 45.432 45.100 0.062 0.000 0.627 32 G HN 0.475 nan 8.290 nan 0.000 0.522 33 V N -0.890 119.071 119.914 0.078 0.000 3.097 33 V HA 0.404 4.524 4.120 -0.000 0.000 0.223 33 V C 1.925 178.010 176.094 -0.015 0.000 1.199 33 V CA 1.447 63.759 62.300 0.020 0.000 1.260 33 V CB -0.601 31.235 31.823 0.021 0.000 1.155 33 V HN 0.139 nan 8.190 nan 0.000 0.509 34 F N 1.759 121.765 119.950 0.093 0.000 2.293 34 F HA 0.065 4.591 4.527 -0.000 0.000 0.297 34 F C 1.724 177.583 175.800 0.098 0.000 1.089 34 F CA 1.076 59.180 58.000 0.173 0.000 1.377 34 F CB -0.024 39.170 39.000 0.324 0.000 1.051 34 F HN 0.258 nan 8.300 nan 0.000 0.511 35 S N -0.489 115.301 115.700 0.150 0.000 2.747 35 S HA 0.213 4.683 4.470 -0.000 0.000 0.300 35 S C 0.331 174.923 174.600 -0.015 0.000 1.121 35 S CA -0.308 57.856 58.200 -0.060 0.000 0.995 35 S CB 1.336 64.434 63.200 -0.169 0.000 1.113 35 S HN 0.212 nan 8.310 nan 0.000 0.547 36 D N -1.361 119.024 120.400 -0.025 0.000 2.319 36 D HA 0.262 4.902 4.640 -0.000 0.000 0.230 36 D C 1.338 177.663 176.300 0.042 0.000 1.094 36 D CA 0.454 54.481 54.000 0.045 0.000 0.856 36 D CB -0.582 40.289 40.800 0.118 0.000 0.915 36 D HN 1.176 nan 8.370 nan 0.000 0.517 37 G N -0.133 108.681 108.800 0.023 0.000 2.195 37 G HA2 -0.252 3.708 3.960 -0.000 0.000 0.246 37 G HA3 -0.252 3.708 3.960 -0.000 0.000 0.246 37 G C 0.052 174.949 174.900 -0.005 0.000 0.984 37 G CA 0.148 45.260 45.100 0.019 0.000 0.633 37 G HN 0.400 nan 8.290 nan 0.000 0.525 38 L N 1.615 122.826 121.223 -0.019 0.000 2.350 38 L HA 0.579 4.919 4.340 -0.000 0.000 0.275 38 L C 0.376 177.214 176.870 -0.053 0.000 1.099 38 L CA -0.956 53.827 54.840 -0.095 0.000 0.808 38 L CB 1.030 42.954 42.059 -0.225 0.000 1.149 38 L HN -0.038 nan 8.230 nan 0.000 0.442 39 I N 2.561 123.078 120.570 -0.089 0.000 2.355 39 I HA 0.298 4.468 4.170 -0.000 0.000 0.288 39 I C -0.083 176.001 176.117 -0.055 0.000 0.999 39 I CA -0.528 60.770 61.300 -0.002 0.000 1.163 39 I CB 0.906 38.907 38.000 0.002 0.000 1.316 39 I HN 0.412 nan 8.210 nan 0.000 0.454 43 N N -0.474 118.240 118.700 0.023 0.000 2.381 43 N HA -0.063 4.677 4.740 -0.000 0.000 0.182 43 N C 1.636 177.155 175.510 0.015 0.000 1.025 43 N CA 0.879 53.939 53.050 0.017 0.000 0.888 43 N CB 0.244 38.740 38.487 0.015 0.000 0.965 43 N HN 0.615 nan 8.380 nan 0.000 0.438 44 Q N -0.641 119.169 119.800 0.017 0.000 2.222 44 Q HA 0.225 4.565 4.340 -0.000 0.000 0.206 44 Q C 0.451 176.461 176.000 0.016 0.000 0.877 44 Q CA -0.032 55.779 55.803 0.014 0.000 0.958 44 Q CB 0.580 29.326 28.738 0.013 0.000 1.075 44 Q HN 0.319 nan 8.270 nan 0.000 0.483 45 G N 1.539 110.350 108.800 0.019 0.000 2.148 45 G HA2 -0.279 3.681 3.960 -0.000 0.000 0.254 45 G HA3 -0.279 3.681 3.960 -0.000 0.000 0.254 45 G C -0.256 174.658 174.900 0.024 0.000 0.981 45 G CA 0.049 45.161 45.100 0.020 0.000 0.670 45 G HN 0.370 nan 8.290 nan 0.000 0.528 46 E N 0.385 120.601 120.200 0.027 0.000 2.437 46 E HA 0.459 4.809 4.350 -0.000 0.000 0.263 46 E C 0.418 177.044 176.600 0.043 0.000 1.030 46 E CA 0.627 57.046 56.400 0.031 0.000 0.934 46 E CB 0.688 30.407 29.700 0.031 0.000 0.943 46 E HN 0.525 nan 8.360 nan 0.000 0.444 47 E N 1.954 122.181 120.200 0.045 0.000 2.290 47 E HA 0.422 4.772 4.350 -0.000 0.000 0.274 47 E C -1.669 174.966 176.600 0.058 0.000 0.889 47 E CA -0.602 55.836 56.400 0.063 0.000 0.760 47 E CB 0.788 30.520 29.700 0.053 0.000 1.206 47 E HN 0.271 nan 8.360 nan 0.000 0.419 48 L N 2.885 124.158 121.223 0.083 0.000 2.350 48 L HA 0.635 4.975 4.340 -0.000 0.000 0.260 48 L C -0.531 176.369 176.870 0.051 0.000 1.015 48 L CA -0.689 54.158 54.840 0.012 0.000 0.821 48 L CB 2.036 44.021 42.059 -0.122 0.000 1.370 48 L HN 0.407 nan 8.230 nan 0.000 0.416 49 K N -0.305 120.061 120.400 -0.057 0.000 2.477 49 K HA 0.741 5.061 4.320 -0.000 0.000 0.255 49 K C -1.272 175.125 176.600 -0.339 0.000 0.952 49 K CA -0.549 55.658 56.287 -0.134 0.000 0.826 49 K CB 2.190 34.570 32.500 -0.200 0.000 1.331 49 K HN 0.784 nan 8.250 nan 0.000 0.437 50 T N -0.654 113.665 114.554 -0.392 0.000 2.895 50 T HA 0.669 5.019 4.350 -0.000 0.000 0.283 50 T C -0.521 173.786 174.700 -0.655 0.000 1.014 50 T CA -0.579 61.290 62.100 -0.384 0.000 1.037 50 T CB 0.504 69.273 68.868 -0.165 0.000 1.006 50 T HN 0.260 nan 8.240 nan 0.000 0.468 51 F N 0.126 120.092 119.950 0.027 0.000 2.588 51 F HA 0.436 4.963 4.527 -0.000 0.000 0.314 51 F C 0.377 176.218 175.800 0.069 0.000 1.069 51 F CA -1.165 56.887 58.000 0.086 0.000 0.931 51 F CB 1.803 40.857 39.000 0.089 0.000 1.260 51 F HN 0.674 nan 8.300 nan 0.000 0.465 52 H N 0.693 119.896 119.070 0.222 0.000 2.458 52 H HA 0.170 4.726 4.556 -0.000 0.000 0.330 52 H C 0.889 176.310 175.328 0.154 0.000 1.111 52 H CA 0.360 56.482 56.048 0.124 0.000 1.245 52 H CB 2.188 31.987 29.762 0.061 0.000 1.456 52 H HN 0.843 nan 8.280 nan 0.000 0.488 53 T N 1.740 116.213 114.554 -0.135 0.000 2.881 53 T HA -0.111 4.239 4.350 -0.000 0.000 0.270 53 T C 1.721 176.543 174.700 0.204 0.000 1.068 53 T CA 0.883 63.001 62.100 0.030 0.000 1.131 53 T CB 0.082 68.919 68.868 -0.051 0.000 0.871 53 T HN 0.566 nan 8.240 nan 0.000 0.479 54 R N 0.880 121.640 120.500 0.433 0.000 2.189 54 R HA 0.018 4.358 4.340 -0.000 0.000 0.218 54 R C 1.873 178.349 176.300 0.294 0.000 1.074 54 R CA 1.064 57.370 56.100 0.343 0.000 0.991 54 R CB -0.170 30.327 30.300 0.328 0.000 0.883 54 R HN 0.454 nan 8.270 nan 0.000 0.457 55 D N -0.050 120.531 120.400 0.301 0.000 2.117 55 D HA -0.080 4.560 4.640 -0.000 0.000 0.198 55 D C 1.893 178.339 176.300 0.243 0.000 0.982 55 D CA 1.362 55.496 54.000 0.224 0.000 0.828 55 D CB -0.416 40.519 40.800 0.225 0.000 0.967 55 D HN 0.308 nan 8.370 nan 0.000 0.464 56 G N 0.022 108.968 108.800 0.244 0.000 2.476 56 G HA2 -0.341 3.619 3.960 -0.000 0.000 0.218 56 G HA3 -0.341 3.619 3.960 -0.000 0.000 0.218 56 G C 1.624 176.624 174.900 0.166 0.000 1.164 56 G CA 0.829 46.038 45.100 0.182 0.000 0.768 56 G HN 0.311 nan 8.290 nan 0.000 0.560 57 Y N 1.927 122.280 120.300 0.089 0.000 2.207 57 Y HA -0.064 4.486 4.550 -0.000 0.000 0.287 57 Y C 2.776 178.717 175.900 0.069 0.000 1.156 57 Y CA 1.668 59.810 58.100 0.070 0.000 1.182 57 Y CB -0.376 38.127 38.460 0.072 0.000 0.979 57 Y HN 0.144 nan 8.280 nan 0.000 0.521 58 G N -0.819 108.110 108.800 0.215 0.000 2.404 58 G HA2 -0.230 3.730 3.960 -0.000 0.000 0.215 58 G HA3 -0.230 3.730 3.960 -0.000 0.000 0.215 58 G C 1.711 176.634 174.900 0.038 0.000 1.174 58 G CA 1.243 46.418 45.100 0.126 0.000 0.780 58 G HN 0.339 nan 8.290 nan 0.000 0.537 59 V N 0.933 120.888 119.914 0.068 0.000 2.295 59 V HA -0.191 3.929 4.120 -0.000 0.000 0.246 59 V C 2.833 178.928 176.094 0.001 0.000 1.049 59 V CA 2.275 64.615 62.300 0.066 0.000 1.024 59 V CB -0.432 31.479 31.823 0.147 0.000 0.648 59 V HN 0.365 nan 8.190 nan 0.000 0.447 60 K N 0.220 120.594 120.400 -0.043 0.000 2.063 60 K HA -0.168 4.152 4.320 -0.000 0.000 0.208 60 K C 2.310 178.828 176.600 -0.136 0.000 1.048 60 K CA 1.532 57.761 56.287 -0.097 0.000 0.928 60 K CB -0.457 31.961 32.500 -0.136 0.000 0.713 60 K HN 0.485 nan 8.250 nan 0.000 0.442 61 A N 1.945 124.645 122.820 -0.200 0.000 1.877 61 A HA -0.087 4.233 4.320 -0.000 0.000 0.216 61 A C 1.422 178.963 177.584 -0.071 0.000 1.186 61 A CA 0.908 52.843 52.037 -0.170 0.000 0.620 61 A CB -0.597 18.294 19.000 -0.182 0.000 0.822 61 A HN 0.116 nan 8.150 nan 0.000 0.443 65 A N 0.796 123.604 122.820 -0.019 0.000 2.238 65 A HA 0.522 4.842 4.320 -0.000 0.000 0.208 65 A C 1.457 179.039 177.584 -0.004 0.000 1.177 65 A CA 1.402 53.433 52.037 -0.010 0.000 0.804 65 A CB -0.466 18.530 19.000 -0.007 0.000 0.823 65 A HN 0.600 nan 8.150 nan 0.000 0.482 66 G N -0.956 107.842 108.800 -0.004 0.000 2.132 66 G HA2 -0.207 3.753 3.960 -0.000 0.000 0.234 66 G HA3 -0.207 3.753 3.960 -0.000 0.000 0.234 66 G C 0.031 174.934 174.900 0.006 0.000 0.989 66 G CA 0.177 45.278 45.100 0.001 0.000 0.676 66 G HN 0.458 nan 8.290 nan 0.000 0.522 67 I N 1.532 122.106 120.570 0.007 0.000 2.371 67 I HA 0.277 4.447 4.170 -0.000 0.000 0.290 67 I C 0.551 176.679 176.117 0.020 0.000 1.028 67 I CA -0.733 60.576 61.300 0.015 0.000 1.345 67 I CB 0.876 38.884 38.000 0.014 0.000 1.407 67 I HN 0.027 nan 8.210 nan 0.000 0.501 68 E N 6.308 126.525 120.200 0.028 0.000 2.366 68 E HA 0.365 4.715 4.350 -0.000 0.000 0.266 68 E C -0.492 176.135 176.600 0.045 0.000 1.051 68 E CA -0.207 56.214 56.400 0.035 0.000 0.884 68 E CB 1.760 31.485 29.700 0.042 0.000 1.006 68 E HN 0.308 nan 8.360 nan 0.000 0.417 69 I N 0.927 121.526 120.570 0.049 0.000 2.545 69 I HA 0.525 4.695 4.170 -0.000 0.000 0.292 69 I C -0.170 175.991 176.117 0.072 0.000 1.040 69 I CA -0.749 60.588 61.300 0.062 0.000 1.068 69 I CB 1.407 39.448 38.000 0.068 0.000 1.251 69 I HN 0.436 nan 8.210 nan 0.000 0.424 70 A N 6.701 129.573 122.820 0.086 0.000 2.515 70 A HA 0.894 5.214 4.320 -0.000 0.000 0.296 70 A C -1.304 176.343 177.584 0.104 0.000 1.094 70 A CA -0.490 51.618 52.037 0.117 0.000 0.718 70 A CB 2.142 21.236 19.000 0.157 0.000 1.307 70 A HN 0.458 nan 8.150 nan 0.000 0.408 71 I N 1.314 121.968 120.570 0.140 0.000 2.509 71 I HA 0.485 4.655 4.170 -0.000 0.000 0.293 71 I C -0.796 175.432 176.117 0.185 0.000 1.020 71 I CA -0.456 60.912 61.300 0.113 0.000 1.088 71 I CB 1.381 39.408 38.000 0.046 0.000 1.267 71 I HN 0.522 nan 8.210 nan 0.000 0.430 72 I N 4.267 124.919 120.570 0.137 0.000 2.468 72 I HA 0.366 4.536 4.170 -0.000 0.000 0.285 72 I C -0.154 176.056 176.117 0.155 0.000 1.039 72 I CA -0.262 61.143 61.300 0.174 0.000 1.074 72 I CB 2.244 40.341 38.000 0.161 0.000 1.228 72 I HN 0.483 nan 8.210 nan 0.000 0.436 73 T N 2.775 117.418 114.554 0.147 0.000 2.906 73 T HA 0.512 4.862 4.350 -0.000 0.000 0.295 73 T C 0.855 175.617 174.700 0.103 0.000 1.061 73 T CA -0.183 61.991 62.100 0.122 0.000 1.000 73 T CB 1.861 70.796 68.868 0.111 0.000 1.103 73 T HN 0.728 nan 8.240 nan 0.000 0.486 74 G N 2.387 111.239 108.800 0.087 0.000 2.494 74 G HA2 0.125 4.085 3.960 -0.000 0.000 0.216 74 G HA3 0.125 4.085 3.960 -0.000 0.000 0.216 74 G C 0.711 175.645 174.900 0.058 0.000 1.140 74 G CA 0.077 45.218 45.100 0.067 0.000 0.801 74 G HN 0.631 nan 8.290 nan 0.000 0.536 75 R N -0.473 120.063 120.500 0.060 0.000 2.580 75 R HA 0.602 4.941 4.340 -0.000 0.000 0.267 75 R C -0.265 176.066 176.300 0.052 0.000 1.125 75 R CA -0.518 55.614 56.100 0.052 0.000 1.188 75 R CB 0.717 31.049 30.300 0.054 0.000 1.155 75 R HN 0.061 nan 8.270 nan 0.000 0.586 76 R N 0.512 121.038 120.500 0.044 0.000 2.533 76 R HA 0.270 4.610 4.340 -0.000 0.000 0.288 76 R C -1.695 174.626 176.300 0.035 0.000 1.039 76 R CA -0.273 55.850 56.100 0.038 0.000 0.909 76 R CB 1.535 31.853 30.300 0.029 0.000 1.195 76 R HN 0.888 nan 8.270 nan 0.000 0.438 77 S N 2.140 117.862 115.700 0.036 0.000 2.556 77 S HA 0.087 4.557 4.470 -0.000 0.000 0.271 77 S C 0.277 174.893 174.600 0.027 0.000 1.135 77 S CA -0.888 57.334 58.200 0.037 0.000 0.858 77 S CB 1.962 65.196 63.200 0.057 0.000 1.114 77 S HN 0.652 nan 8.310 nan 0.000 0.468 78 Q N 1.261 121.074 119.800 0.022 0.000 2.170 78 Q HA 0.023 4.363 4.340 -0.000 0.000 0.203 78 Q C 1.466 177.477 176.000 0.018 0.000 0.976 78 Q CA 1.959 57.768 55.803 0.011 0.000 0.858 78 Q CB -0.749 27.994 28.738 0.008 0.000 0.907 78 Q HN 0.849 nan 8.270 nan 0.000 0.433 79 I N -0.979 119.621 120.570 0.051 0.000 2.118 79 I HA -0.347 3.823 4.170 -0.000 0.000 0.241 79 I C 2.021 178.189 176.117 0.084 0.000 1.070 79 I CA 1.352 62.710 61.300 0.098 0.000 1.327 79 I CB -0.488 37.605 38.000 0.156 0.000 1.034 79 I HN 0.073 nan 8.210 nan 0.000 0.405 80 V N 0.286 120.251 119.914 0.085 0.000 2.343 80 V HA -0.226 3.894 4.120 -0.000 0.000 0.247 80 V C 2.522 178.566 176.094 -0.083 0.000 1.051 80 V CA 1.669 63.983 62.300 0.022 0.000 1.036 80 V CB -0.636 31.220 31.823 0.055 0.000 0.654 80 V HN 0.385 nan 8.190 nan 0.000 0.451 81 E N 0.510 120.677 120.200 -0.054 0.000 2.058 81 E HA -0.200 4.150 4.350 -0.000 0.000 0.194 81 E C 2.139 178.679 176.600 -0.099 0.000 0.997 81 E CA 1.373 57.728 56.400 -0.075 0.000 0.801 81 E CB -0.540 29.129 29.700 -0.051 0.000 0.746 81 E HN 0.574 nan 8.360 nan 0.000 0.450 82 N N 0.868 119.517 118.700 -0.084 0.000 2.043 82 N HA -0.133 4.607 4.740 -0.000 0.000 0.193 82 N C 1.360 176.772 175.510 -0.164 0.000 1.037 82 N CA 0.721 53.714 53.050 -0.094 0.000 0.851 82 N CB -0.405 38.048 38.487 -0.057 0.000 1.027 82 N HN 0.023 nan 8.380 nan 0.000 0.422 86 A N 2.228 124.973 122.820 -0.125 0.000 1.940 86 A HA -0.004 4.316 4.320 -0.000 0.000 0.219 86 A C 1.988 179.514 177.584 -0.097 0.000 1.176 86 A CA 1.482 53.456 52.037 -0.106 0.000 0.631 86 A CB -0.540 18.389 19.000 -0.120 0.000 0.814 86 A HN 0.283 nan 8.150 nan 0.000 0.446 87 L N -1.339 119.808 121.223 -0.126 0.000 2.554 87 L HA 0.159 4.499 4.340 -0.000 0.000 0.226 87 L C 1.638 178.468 176.870 -0.068 0.000 1.137 87 L CA 0.497 55.282 54.840 -0.092 0.000 0.863 87 L CB -0.341 41.649 42.059 -0.115 0.000 0.985 87 L HN 0.592 nan 8.230 nan 0.000 0.451 88 G N 1.092 109.847 108.800 -0.074 0.000 2.147 88 G HA2 -0.282 3.678 3.960 -0.000 0.000 0.244 88 G HA3 -0.282 3.678 3.960 -0.000 0.000 0.244 88 G C 0.108 174.978 174.900 -0.051 0.000 1.005 88 G CA -0.208 44.859 45.100 -0.056 0.000 0.713 88 G HN 0.293 nan 8.290 nan 0.000 0.515 89 I N 1.531 122.060 120.570 -0.069 0.000 2.342 89 I HA 0.358 4.528 4.170 -0.000 0.000 0.291 89 I C 1.544 177.625 176.117 -0.061 0.000 1.010 89 I CA 0.323 61.590 61.300 -0.056 0.000 1.308 89 I CB 1.618 39.573 38.000 -0.076 0.000 1.400 89 I HN 0.245 nan 8.210 nan 0.000 0.488 90 S N 6.100 121.777 115.700 -0.039 0.000 2.524 90 S HA 0.260 4.730 4.470 -0.000 0.000 0.222 90 S C 0.561 175.129 174.600 -0.054 0.000 1.040 90 S CA -0.289 57.881 58.200 -0.049 0.000 0.915 90 S CB 0.034 63.211 63.200 -0.039 0.000 0.831 90 S HN 0.489 nan 8.310 nan 0.000 0.492 91 L N 2.839 124.058 121.223 -0.007 0.000 2.375 91 L HA 0.480 4.820 4.340 -0.000 0.000 0.276 91 L C -1.090 175.805 176.870 0.041 0.000 1.162 91 L CA -0.117 54.746 54.840 0.038 0.000 0.991 91 L CB 0.021 42.180 42.059 0.166 0.000 1.315 91 L HN 0.287 nan 8.230 nan 0.000 0.431 92 I N 2.316 122.795 120.570 -0.150 0.000 2.382 92 I HA 0.247 4.417 4.170 -0.000 0.000 0.286 92 I C -0.909 175.050 176.117 -0.262 0.000 1.002 92 I CA -0.450 60.788 61.300 -0.104 0.000 1.135 92 I CB 1.139 39.071 38.000 -0.112 0.000 1.288 92 I HN 0.235 nan 8.210 nan 0.000 0.448 93 Y N 5.392 125.701 120.300 0.015 0.000 2.388 93 Y HA 0.453 5.003 4.550 -0.000 0.000 0.328 93 Y C 0.189 176.106 175.900 0.029 0.000 0.963 93 Y CA -0.594 57.522 58.100 0.026 0.000 1.240 93 Y CB 1.016 39.501 38.460 0.042 0.000 1.118 93 Y HN 0.482 nan 8.280 nan 0.000 0.484 94 Q N 0.639 120.501 119.800 0.103 0.000 2.240 94 Q HA 0.544 4.883 4.340 -0.000 0.000 0.260 94 Q C 0.649 176.697 176.000 0.081 0.000 1.018 94 Q CA -0.541 55.311 55.803 0.083 0.000 0.898 94 Q CB 1.959 30.721 28.738 0.040 0.000 1.301 94 Q HN 0.940 nan 8.270 nan 0.000 0.469 95 G N 1.388 110.228 108.800 0.067 0.000 2.249 95 G HA2 -0.223 3.736 3.960 -0.000 0.000 0.273 95 G HA3 -0.223 3.736 3.960 -0.000 0.000 0.273 95 G C -0.286 174.651 174.900 0.063 0.000 1.036 95 G CA 0.027 45.161 45.100 0.056 0.000 0.824 95 G HN 0.351 nan 8.290 nan 0.000 0.504 96 Q N 0.462 120.308 119.800 0.077 0.000 2.406 96 Q HA 0.259 4.598 4.340 -0.000 0.000 0.242 96 Q C 0.656 176.685 176.000 0.048 0.000 1.036 96 Q CA -0.401 55.444 55.803 0.070 0.000 0.904 96 Q CB 1.116 29.908 28.738 0.091 0.000 1.244 96 Q HN 0.429 nan 8.270 nan 0.000 0.478 97 D N 0.657 121.078 120.400 0.034 0.000 2.194 97 D HA -0.097 4.543 4.640 -0.000 0.000 0.204 97 D C 0.010 176.315 176.300 0.007 0.000 0.964 97 D CA 1.046 55.058 54.000 0.021 0.000 0.846 97 D CB 0.593 41.402 40.800 0.016 0.000 0.962 97 D HN 0.401 nan 8.370 nan 0.000 0.490 98 D N 0.835 121.235 120.400 0.001 0.000 2.477 98 D HA 0.072 4.711 4.640 -0.000 0.000 0.239 98 D C 0.704 176.979 176.300 -0.042 0.000 1.102 98 D CA -0.287 53.697 54.000 -0.027 0.000 0.901 98 D CB 0.798 41.580 40.800 -0.031 0.000 1.026 98 D HN -0.132 nan 8.370 nan 0.000 0.515 99 K N 1.421 121.794 120.400 -0.046 0.000 2.283 99 K HA -0.033 4.287 4.320 -0.000 0.000 0.202 99 K C 1.834 178.367 176.600 -0.112 0.000 1.048 99 K CA 0.523 56.784 56.287 -0.043 0.000 0.948 99 K CB 0.491 32.985 32.500 -0.009 0.000 0.742 99 K HN 0.263 nan 8.250 nan 0.000 0.458 100 V N 1.668 121.466 119.914 -0.194 0.000 2.407 100 V HA -0.232 3.888 4.120 -0.000 0.000 0.248 100 V C 2.370 178.153 176.094 -0.517 0.000 1.055 100 V CA 1.605 63.684 62.300 -0.367 0.000 1.049 100 V CB -0.368 31.207 31.823 -0.415 0.000 0.662 100 V HN 0.320 nan 8.190 nan 0.000 0.455 101 Q N -0.199 119.421 119.800 -0.300 0.000 2.079 101 Q HA -0.074 4.266 4.340 -0.000 0.000 0.200 101 Q C 2.466 178.388 176.000 -0.130 0.000 0.974 101 Q CA 1.792 57.488 55.803 -0.178 0.000 0.840 101 Q CB -0.642 28.063 28.738 -0.056 0.000 0.898 101 Q HN 0.641 nan 8.270 nan 0.000 0.430 102 A N 0.313 123.037 122.820 -0.159 0.000 1.877 102 A HA -0.228 4.092 4.320 -0.000 0.000 0.216 102 A C 2.010 179.353 177.584 -0.402 0.000 1.186 102 A CA 1.567 53.390 52.037 -0.356 0.000 0.620 102 A CB -0.994 17.811 19.000 -0.325 0.000 0.822 102 A HN 0.440 nan 8.150 nan 0.000 0.443 103 Y N -0.576 119.542 120.300 -0.303 0.000 2.165 103 Y HA -0.276 4.274 4.550 -0.000 0.000 0.286 103 Y C 2.125 178.022 175.900 -0.005 0.000 1.155 103 Y CA 1.772 59.769 58.100 -0.172 0.000 1.164 103 Y CB -0.596 37.773 38.460 -0.151 0.000 0.978 103 Y HN 0.386 nan 8.280 nan 0.000 0.513 104 Y N 0.370 120.464 120.300 -0.345 0.000 2.224 104 Y HA -0.168 4.382 4.550 -0.000 0.000 0.289 104 Y C 2.461 178.190 175.900 -0.285 0.000 1.146 104 Y CA 1.306 59.181 58.100 -0.375 0.000 1.182 104 Y CB -1.290 37.067 38.460 -0.171 0.000 0.983 104 Y HN 0.315 nan 8.280 nan 0.000 0.524 105 D N -0.105 120.265 120.400 -0.049 0.000 2.117 105 D HA -0.151 4.488 4.640 -0.000 0.000 0.197 105 D C 2.104 178.379 176.300 -0.041 0.000 0.987 105 D CA 1.141 55.126 54.000 -0.024 0.000 0.829 105 D CB -0.271 40.551 40.800 0.037 0.000 0.961 105 D HN 0.265 nan 8.370 nan 0.000 0.460 106 I N -0.105 120.380 120.570 -0.142 0.000 2.163 106 I HA -0.348 3.821 4.170 -0.000 0.000 0.243 106 I C 2.480 178.547 176.117 -0.082 0.000 1.085 106 I CA 0.678 61.940 61.300 -0.063 0.000 1.347 106 I CB -0.324 37.638 38.000 -0.063 0.000 1.044 106 I HN 0.248 nan 8.210 nan 0.000 0.408 107 C N 0.160 119.329 119.300 -0.217 0.000 2.413 107 C HA -0.210 4.250 4.460 -0.000 0.000 0.276 107 C C 2.890 177.809 174.990 -0.117 0.000 1.236 107 C CA 1.099 59.991 59.018 -0.210 0.000 1.735 107 C CB -1.076 26.442 27.740 -0.369 0.000 2.031 107 C HN 0.520 nan 8.230 nan 0.000 0.474 108 Q N 0.281 120.020 119.800 -0.102 0.000 2.119 108 Q HA -0.193 4.147 4.340 -0.000 0.000 0.201 108 Q C 2.246 178.230 176.000 -0.027 0.000 0.972 108 Q CA 1.600 57.365 55.803 -0.063 0.000 0.847 108 Q CB -0.118 28.589 28.738 -0.051 0.000 0.903 108 Q HN 0.729 nan 8.270 nan 0.000 0.433 109 K N 0.183 120.580 120.400 -0.004 0.000 2.228 109 K HA -0.065 4.255 4.320 -0.000 0.000 0.202 109 K C 1.412 178.020 176.600 0.014 0.000 1.051 109 K CA 0.936 57.235 56.287 0.019 0.000 0.960 109 K CB 0.227 32.761 32.500 0.056 0.000 0.743 109 K HN 0.142 nan 8.250 nan 0.000 0.458 110 L N -0.257 120.970 121.223 0.007 0.000 2.575 110 L HA 0.349 4.688 4.340 -0.000 0.000 0.228 110 L C 0.662 177.532 176.870 0.000 0.000 1.075 110 L CA 0.206 55.052 54.840 0.011 0.000 0.867 110 L CB 0.165 42.239 42.059 0.025 0.000 1.097 110 L HN 0.256 nan 8.230 nan 0.000 0.485 111 A N 1.325 124.136 122.820 -0.016 0.000 2.791 111 A HA -0.215 4.105 4.320 -0.000 0.000 0.292 111 A C 0.073 177.653 177.584 -0.008 0.000 1.487 111 A CA 0.617 52.642 52.037 -0.020 0.000 0.760 111 A CB -2.471 16.519 19.000 -0.016 0.000 1.031 111 A HN 0.350 nan 8.150 nan 0.000 0.503 112 I N 0.130 120.700 120.570 0.001 0.000 2.354 112 I HA 0.534 4.703 4.170 -0.000 0.000 0.292 112 I C 0.916 177.054 176.117 0.034 0.000 0.989 112 I CA -0.055 61.258 61.300 0.022 0.000 1.188 112 I CB 1.768 39.791 38.000 0.040 0.000 1.342 112 I HN 0.592 nan 8.210 nan 0.000 0.457 113 A N 8.190 131.031 122.820 0.035 0.000 2.366 113 A HA 0.390 4.710 4.320 -0.000 0.000 0.249 113 A C -1.810 175.823 177.584 0.083 0.000 1.084 113 A CA -1.047 51.017 52.037 0.044 0.000 0.794 113 A CB -0.153 18.863 19.000 0.028 0.000 1.034 113 A HN 0.556 nan 8.150 nan 0.000 0.491 114 P HA -0.060 nan 4.420 nan 0.000 0.221 114 P C 0.641 177.982 177.300 0.070 0.000 1.150 114 P CA 1.084 64.262 63.100 0.130 0.000 0.800 114 P CB 0.170 31.949 31.700 0.131 0.000 0.787 115 E N -0.534 119.695 120.200 0.049 0.000 2.265 115 E HA -0.159 4.191 4.350 -0.000 0.000 0.196 115 E C 1.305 177.926 176.600 0.035 0.000 0.996 115 E CA 1.012 57.432 56.400 0.034 0.000 0.832 115 E CB -0.560 29.155 29.700 0.025 0.000 0.756 115 E HN 0.305 nan 8.360 nan 0.000 0.491 116 Q N -0.640 119.186 119.800 0.044 0.000 2.198 116 Q HA 0.207 4.547 4.340 -0.000 0.000 0.209 116 Q C -0.677 175.356 176.000 0.054 0.000 0.848 116 Q CA 0.175 56.002 55.803 0.041 0.000 0.974 116 Q CB 1.349 30.108 28.738 0.036 0.000 1.115 116 Q HN -0.033 nan 8.270 nan 0.000 0.494 117 T N -0.309 114.286 114.554 0.068 0.000 2.855 117 T HA 0.750 5.100 4.350 -0.000 0.000 0.281 117 T C 0.031 174.772 174.700 0.067 0.000 1.007 117 T CA -0.632 61.520 62.100 0.088 0.000 1.009 117 T CB 1.689 70.647 68.868 0.150 0.000 0.983 117 T HN 0.235 nan 8.240 nan 0.000 0.455 118 G N 0.689 109.532 108.800 0.072 0.000 2.473 118 G HA2 0.649 4.608 3.960 -0.000 0.000 0.321 118 G HA3 0.649 4.608 3.960 -0.000 0.000 0.321 118 G C -2.132 172.841 174.900 0.123 0.000 1.200 118 G CA -0.556 44.591 45.100 0.077 0.000 0.963 118 G HN 0.598 nan 8.290 nan 0.000 0.483 119 Y N 0.493 120.787 120.300 -0.010 0.000 2.433 119 Y HA 0.606 5.156 4.550 -0.000 0.000 0.337 119 Y C -0.786 175.127 175.900 0.020 0.000 1.026 119 Y CA -1.201 56.894 58.100 -0.010 0.000 1.037 119 Y CB 1.727 40.144 38.460 -0.072 0.000 1.245 119 Y HN 0.460 nan 8.280 nan 0.000 0.443 120 I N 5.971 126.493 120.570 -0.080 0.000 2.362 120 I HA 0.693 4.862 4.170 -0.000 0.000 0.289 120 I C 0.379 176.556 176.117 0.100 0.000 0.994 120 I CA -0.518 60.809 61.300 0.044 0.000 1.158 120 I CB 1.334 39.299 38.000 -0.060 0.000 1.315 120 I HN 0.770 nan 8.210 nan 0.000 0.451 121 G N 3.555 112.529 108.800 0.289 0.000 2.714 121 G HA2 0.472 4.431 3.960 -0.000 0.000 0.292 121 G HA3 0.472 4.431 3.960 -0.000 0.000 0.292 121 G C -0.370 174.632 174.900 0.171 0.000 1.308 121 G CA -0.350 44.940 45.100 0.316 0.000 0.964 121 G HN 0.669 nan 8.290 nan 0.000 0.484 122 D N -1.614 118.877 120.400 0.152 0.000 2.525 122 D HA 0.153 4.793 4.640 -0.000 0.000 0.231 122 D C -0.565 175.804 176.300 0.114 0.000 1.216 122 D CA 0.080 54.145 54.000 0.108 0.000 0.813 122 D CB 1.136 41.986 40.800 0.084 0.000 1.108 122 D HN 0.239 nan 8.370 nan 0.000 0.524 123 D N -0.319 120.148 120.400 0.112 0.000 2.626 123 D HA 0.311 4.951 4.640 -0.000 0.000 0.278 123 D C 1.233 177.557 176.300 0.041 0.000 1.211 123 D CA -0.661 53.379 54.000 0.065 0.000 0.903 123 D CB 1.639 42.460 40.800 0.035 0.000 1.408 123 D HN -0.168 nan 8.370 nan 0.000 0.454 124 L N 0.913 122.106 121.223 -0.049 0.000 2.191 124 L HA -0.059 4.281 4.340 -0.000 0.000 0.212 124 L C 2.259 179.154 176.870 0.041 0.000 1.103 124 L CA 0.544 55.370 54.840 -0.023 0.000 0.769 124 L CB -0.276 41.707 42.059 -0.127 0.000 0.908 124 L HN 0.450 nan 8.230 nan 0.000 0.438 125 I N 0.329 120.909 120.570 0.017 0.000 2.530 125 I HA -0.287 3.883 4.170 -0.000 0.000 0.257 125 I C 1.855 177.978 176.117 0.011 0.000 1.179 125 I CA 1.539 62.850 61.300 0.019 0.000 1.440 125 I CB -0.382 37.630 38.000 0.021 0.000 1.087 125 I HN 0.230 nan 8.210 nan 0.000 0.440 126 D N -0.767 119.656 120.400 0.038 0.000 2.277 126 D HA -0.208 4.432 4.640 -0.000 0.000 0.208 126 D C 1.816 178.004 176.300 -0.188 0.000 0.962 126 D CA 0.609 54.577 54.000 -0.054 0.000 0.865 126 D CB -0.399 40.478 40.800 0.129 0.000 0.939 126 D HN 0.590 nan 8.370 nan 0.000 0.510 127 W N 2.081 123.260 121.300 -0.201 0.000 2.358 127 W HA -0.112 4.548 4.660 -0.000 0.000 0.303 127 W C -1.184 175.198 176.519 -0.229 0.000 1.208 127 W CA 0.819 58.046 57.345 -0.196 0.000 1.274 127 W CB -0.917 28.474 29.460 -0.115 0.000 1.138 127 W HN 0.019 nan 8.180 nan 0.000 0.515 128 P HA -0.153 nan 4.420 nan 0.000 0.217 128 P C 0.852 177.818 177.300 -0.557 0.000 1.148 128 P CA 1.325 64.162 63.100 -0.440 0.000 0.828 128 P CB -0.131 31.434 31.700 -0.225 0.000 0.783 132 K N 0.880 121.002 120.400 -0.463 0.000 2.314 132 K HA 0.105 4.425 4.320 -0.000 0.000 0.198 132 K C 0.978 177.473 176.600 -0.175 0.000 1.045 132 K CA 0.918 57.050 56.287 -0.258 0.000 0.988 132 K CB 1.184 33.551 32.500 -0.223 0.000 0.783 132 K HN 0.099 nan 8.250 nan 0.000 0.484 133 V N -3.447 116.333 119.914 -0.224 0.000 3.193 133 V HA 0.570 4.689 4.120 -0.000 0.000 0.320 133 V C 0.930 176.994 176.094 -0.050 0.000 1.112 133 V CA -0.432 61.805 62.300 -0.105 0.000 1.026 133 V CB 1.539 33.301 31.823 -0.102 0.000 1.128 133 V HN -0.035 nan 8.190 nan 0.000 0.452 134 A N 1.074 123.893 122.820 -0.002 0.000 1.878 134 A HA 0.312 4.631 4.320 -0.000 0.000 0.213 134 A C 1.039 178.641 177.584 0.030 0.000 1.192 134 A CA 1.113 53.160 52.037 0.016 0.000 0.619 134 A CB -0.432 18.581 19.000 0.023 0.000 0.837 134 A HN 0.976 nan 8.150 nan 0.000 0.446 135 L N 1.100 122.347 121.223 0.039 0.000 2.265 135 L HA 0.458 4.798 4.340 -0.000 0.000 0.289 135 L C -0.480 176.445 176.870 0.092 0.000 1.033 135 L CA -0.298 54.578 54.840 0.059 0.000 0.814 135 L CB 0.823 42.907 42.059 0.041 0.000 1.203 135 L HN 0.226 nan 8.230 nan 0.000 0.423 136 R N 5.065 125.639 120.500 0.123 0.000 2.352 136 R HA 0.533 4.873 4.340 -0.000 0.000 0.304 136 R C -1.336 175.080 176.300 0.194 0.000 1.104 136 R CA -0.696 55.499 56.100 0.159 0.000 0.991 136 R CB 1.482 31.890 30.300 0.181 0.000 1.140 136 R HN 0.397 nan 8.270 nan 0.000 0.540 137 V N 2.757 122.793 119.914 0.204 0.000 2.398 137 V HA 0.270 4.390 4.120 -0.000 0.000 0.286 137 V C -0.015 176.168 176.094 0.149 0.000 1.026 137 V CA -0.842 61.572 62.300 0.189 0.000 0.868 137 V CB 1.684 33.624 31.823 0.195 0.000 0.982 137 V HN 0.801 nan 8.190 nan 0.000 0.443 138 C N 6.463 125.806 119.300 0.072 0.000 2.382 138 C HA 0.757 5.217 4.460 -0.000 0.000 0.327 138 C C 0.398 175.366 174.990 -0.036 0.000 1.250 138 C CA -0.571 58.468 59.018 0.036 0.000 1.707 138 C CB 0.624 28.369 27.740 0.008 0.000 2.272 138 C HN 0.911 nan 8.230 nan 0.000 0.506 139 V N 5.267 125.169 119.914 -0.020 0.000 3.096 139 V HA 0.486 4.605 4.120 -0.000 0.000 0.306 139 V C 1.354 177.396 176.094 -0.086 0.000 1.088 139 V CA 0.646 62.912 62.300 -0.057 0.000 1.129 139 V CB -0.055 31.753 31.823 -0.026 0.000 1.014 139 V HN 1.234 nan 8.190 nan 0.000 0.486 140 A N 2.355 125.110 122.820 -0.108 0.000 1.903 140 A HA -0.203 4.117 4.320 -0.000 0.000 0.219 140 A C 1.557 179.088 177.584 -0.087 0.000 1.191 140 A CA 2.108 54.070 52.037 -0.124 0.000 0.638 140 A CB -0.906 18.032 19.000 -0.104 0.000 0.823 140 A HN 1.184 nan 8.150 nan 0.000 0.451 141 D N -0.628 119.742 120.400 -0.051 0.000 2.395 141 D HA 0.280 4.920 4.640 -0.000 0.000 0.226 141 D C 0.769 177.057 176.300 -0.021 0.000 1.146 141 D CA 0.407 54.385 54.000 -0.037 0.000 0.830 141 D CB -0.895 39.895 40.800 -0.016 0.000 0.958 141 D HN 0.319 nan 8.370 nan 0.000 0.501 142 G N -0.323 108.465 108.800 -0.020 0.000 2.651 142 G HA2 0.001 3.961 3.960 -0.000 0.000 0.260 142 G HA3 0.001 3.961 3.960 -0.000 0.000 0.260 142 G C -0.157 174.752 174.900 0.016 0.000 1.216 142 G CA -0.518 44.594 45.100 0.020 0.000 0.913 142 G HN 0.358 nan 8.290 nan 0.000 0.535 143 H N 1.238 120.295 119.070 -0.021 0.000 3.094 143 H HA -0.006 4.550 4.556 -0.000 0.000 0.320 143 H C -1.163 174.131 175.328 -0.056 0.000 1.000 143 H CA -0.821 55.207 56.048 -0.034 0.000 1.413 143 H CB 1.561 31.306 29.762 -0.028 0.000 1.405 143 H HN 0.094 nan 8.280 nan 0.000 0.586 144 P HA -0.181 nan 4.420 nan 0.000 0.219 144 P C 1.712 178.902 177.300 -0.183 0.000 1.146 144 P CA 0.512 63.430 63.100 -0.304 0.000 0.808 144 P CB 0.237 31.742 31.700 -0.325 0.000 0.779 145 L N -0.932 120.245 121.223 -0.077 0.000 2.109 145 L HA -0.049 4.290 4.340 -0.000 0.000 0.207 145 L C 2.232 179.051 176.870 -0.084 0.000 1.086 145 L CA 1.457 56.304 54.840 0.012 0.000 0.760 145 L CB -1.598 40.543 42.059 0.136 0.000 0.910 145 L HN -0.147 nan 8.230 nan 0.000 0.437 146 L N -0.349 120.876 121.223 0.003 0.000 2.056 146 L HA -0.053 4.287 4.340 -0.000 0.000 0.207 146 L C 2.508 179.319 176.870 -0.099 0.000 1.078 146 L CA 1.900 56.693 54.840 -0.079 0.000 0.749 146 L CB -0.902 41.185 42.059 0.047 0.000 0.901 146 L HN 0.268 nan 8.230 nan 0.000 0.433 147 A N -1.126 121.648 122.820 -0.077 0.000 1.908 147 A HA -0.280 4.040 4.320 -0.000 0.000 0.218 147 A C 2.161 179.679 177.584 -0.111 0.000 1.181 147 A CA 1.854 53.836 52.037 -0.091 0.000 0.627 147 A CB -0.618 18.319 19.000 -0.106 0.000 0.818 147 A HN 0.639 nan 8.150 nan 0.000 0.445 148 Q N -0.840 118.881 119.800 -0.132 0.000 2.197 148 Q HA -0.193 4.147 4.340 -0.000 0.000 0.207 148 Q C 2.100 178.001 176.000 -0.166 0.000 0.984 148 Q CA 1.696 57.416 55.803 -0.138 0.000 0.869 148 Q CB -0.167 28.484 28.738 -0.146 0.000 0.906 148 Q HN 0.646 nan 8.270 nan 0.000 0.426 149 R N -0.237 120.107 120.500 -0.261 0.000 2.254 149 R HA 0.222 4.562 4.340 -0.000 0.000 0.195 149 R C 0.470 176.713 176.300 -0.094 0.000 0.957 149 R CA 0.114 55.990 56.100 -0.372 0.000 1.024 149 R CB 0.344 29.986 30.300 -1.096 0.000 0.952 149 R HN 0.038 nan 8.270 nan 0.000 0.484 150 A N 2.109 124.918 122.820 -0.018 0.000 2.351 150 A HA 0.059 4.379 4.320 -0.000 0.000 0.257 150 A C 0.493 178.130 177.584 0.088 0.000 1.087 150 A CA -0.379 51.716 52.037 0.098 0.000 0.798 150 A CB 0.242 19.278 19.000 0.060 0.000 1.033 150 A HN 0.375 nan 8.150 nan 0.000 0.488 151 N N -0.824 117.956 118.700 0.132 0.000 2.236 151 N HA 0.075 4.815 4.740 -0.000 0.000 0.196 151 N C -0.704 174.920 175.510 0.191 0.000 1.114 151 N CA 0.248 53.374 53.050 0.127 0.000 0.859 151 N CB 0.112 38.669 38.487 0.116 0.000 0.982 151 N HN 0.543 nan 8.380 nan 0.000 0.493 152 Y N 0.188 120.503 120.300 0.024 0.000 2.362 152 Y HA 0.529 5.078 4.550 -0.000 0.000 0.326 152 Y C -1.692 174.197 175.900 -0.019 0.000 1.083 152 Y CA -1.290 56.811 58.100 0.003 0.000 1.073 152 Y CB 1.701 40.167 38.460 0.010 0.000 1.211 152 Y HN -0.189 nan 8.280 nan 0.000 0.433 153 V N 5.923 125.494 119.914 -0.572 0.000 2.370 153 V HA 0.334 4.454 4.120 -0.000 0.000 0.283 153 V C 0.167 175.733 176.094 -0.880 0.000 1.023 153 V CA -0.511 61.472 62.300 -0.528 0.000 0.857 153 V CB 1.531 33.147 31.823 -0.346 0.000 0.985 153 V HN 0.885 nan 8.190 nan 0.000 0.443 154 T N 1.140 115.323 114.554 -0.618 0.000 2.856 154 T HA 0.120 4.469 4.350 -0.000 0.000 0.306 154 T C 1.068 175.524 174.700 -0.407 0.000 1.062 154 T CA -0.017 61.781 62.100 -0.504 0.000 1.083 154 T CB 0.572 69.318 68.868 -0.202 0.000 0.984 154 T HN 0.658 nan 8.240 nan 0.000 0.542 155 H N 0.514 119.454 119.070 -0.216 0.000 2.415 155 H HA 0.166 4.722 4.556 -0.000 0.000 0.297 155 H C 0.737 176.028 175.328 -0.061 0.000 1.048 155 H CA 0.484 56.478 56.048 -0.090 0.000 1.365 155 H CB 0.237 30.017 29.762 0.029 0.000 1.421 155 H HN 0.423 nan 8.280 nan 0.000 0.533 156 I N 2.432 123.021 120.570 0.031 0.000 2.428 156 I HA 0.057 4.227 4.170 -0.000 0.000 0.289 156 I C 0.705 176.812 176.117 -0.016 0.000 1.019 156 I CA -0.510 60.800 61.300 0.015 0.000 1.351 156 I CB 1.176 39.173 38.000 -0.005 0.000 1.412 156 I HN -0.067 nan 8.210 nan 0.000 0.513 157 K N 3.130 123.538 120.400 0.012 0.000 2.319 157 K HA 0.232 4.552 4.320 -0.000 0.000 0.265 157 K C 0.663 177.305 176.600 0.070 0.000 1.000 157 K CA -0.240 56.068 56.287 0.035 0.000 0.943 157 K CB 0.392 32.920 32.500 0.047 0.000 0.950 157 K HN 0.856 nan 8.250 nan 0.000 0.485 158 G N 0.102 108.932 108.800 0.051 0.000 2.321 158 G HA2 0.243 4.203 3.960 -0.000 0.000 0.237 158 G HA3 0.243 4.203 3.960 -0.000 0.000 0.237 158 G C 0.939 175.881 174.900 0.069 0.000 1.282 158 G CA 0.258 45.382 45.100 0.039 0.000 0.886 158 G HN 0.802 nan 8.290 nan 0.000 0.528 159 G N 1.440 110.234 108.800 -0.009 0.000 2.179 159 G HA2 -0.254 3.706 3.960 -0.000 0.000 0.260 159 G HA3 -0.254 3.706 3.960 -0.000 0.000 0.260 159 G C 0.707 175.417 174.900 -0.316 0.000 0.977 159 G CA 0.750 45.783 45.100 -0.111 0.000 0.641 159 G HN 0.912 nan 8.290 nan 0.000 0.533 160 H N -0.676 118.381 119.070 -0.023 0.000 2.916 160 H HA 0.404 4.960 4.556 -0.000 0.000 0.262 160 H C 1.772 176.833 175.328 -0.446 0.000 1.178 160 H CA 0.659 56.601 56.048 -0.176 0.000 1.090 160 H CB 0.957 30.677 29.762 -0.071 0.000 1.657 160 H HN 1.243 nan 8.280 nan 0.000 0.601 161 G N 0.508 109.182 108.800 -0.211 0.000 2.198 161 G HA2 -0.214 3.746 3.960 -0.000 0.000 0.156 161 G HA3 -0.214 3.746 3.960 -0.000 0.000 0.156 161 G C 1.350 176.187 174.900 -0.104 0.000 1.012 161 G CA 0.182 45.180 45.100 -0.170 0.000 0.692 161 G HN 0.417 nan 8.290 nan 0.000 0.492 162 A N 0.133 122.892 122.820 -0.101 0.000 1.908 162 A HA 0.201 4.521 4.320 -0.000 0.000 0.218 162 A C 2.550 180.050 177.584 -0.141 0.000 1.181 162 A CA 2.683 54.650 52.037 -0.117 0.000 0.627 162 A CB -0.472 18.475 19.000 -0.089 0.000 0.818 162 A HN 1.054 nan 8.150 nan 0.000 0.445 163 V N 0.016 119.812 119.914 -0.198 0.000 2.358 163 V HA -0.229 3.891 4.120 -0.000 0.000 0.246 163 V C 2.658 178.681 176.094 -0.119 0.000 1.047 163 V CA 2.307 64.457 62.300 -0.250 0.000 1.035 163 V CB -0.816 30.677 31.823 -0.550 0.000 0.658 163 V HN 0.665 nan 8.190 nan 0.000 0.452 164 R N 0.961 121.427 120.500 -0.057 0.000 2.105 164 R HA -0.216 4.124 4.340 -0.000 0.000 0.239 164 R C 2.205 178.517 176.300 0.020 0.000 1.135 164 R CA 2.240 58.362 56.100 0.037 0.000 0.967 164 R CB -0.678 29.685 30.300 0.104 0.000 0.861 164 R HN 0.676 nan 8.270 nan 0.000 0.442 165 E N -0.651 119.483 120.200 -0.110 0.000 2.085 165 E HA -0.150 4.200 4.350 -0.000 0.000 0.194 165 E C 1.639 178.160 176.600 -0.132 0.000 0.994 165 E CA 1.673 57.869 56.400 -0.340 0.000 0.801 165 E CB 0.047 29.356 29.700 -0.653 0.000 0.743 165 E HN 0.246 nan 8.360 nan 0.000 0.453 166 V N 0.442 120.316 119.914 -0.066 0.000 2.453 166 V HA -0.283 3.837 4.120 -0.000 0.000 0.247 166 V C 2.538 178.608 176.094 -0.040 0.000 1.048 166 V CA 1.475 63.747 62.300 -0.047 0.000 1.049 166 V CB -0.425 31.387 31.823 -0.018 0.000 0.672 166 V HN 0.546 nan 8.190 nan 0.000 0.457 167 C N 0.350 119.643 119.300 -0.012 0.000 2.413 167 C HA -0.183 4.276 4.460 -0.000 0.000 0.276 167 C C 2.523 177.538 174.990 0.041 0.000 1.248 167 C CA 1.007 60.036 59.018 0.018 0.000 1.742 167 C CB -1.063 26.702 27.740 0.042 0.000 2.017 167 C HN 0.593 nan 8.230 nan 0.000 0.481 168 D N 0.495 120.944 120.400 0.081 0.000 2.144 168 D HA -0.097 4.543 4.640 -0.000 0.000 0.199 168 D C 1.926 178.274 176.300 0.080 0.000 0.984 168 D CA 0.803 54.882 54.000 0.131 0.000 0.834 168 D CB -0.584 40.386 40.800 0.282 0.000 0.955 168 D HN 0.373 nan 8.370 nan 0.000 0.465 169 L N 0.813 122.049 121.223 0.020 0.000 2.012 169 L HA -0.134 4.206 4.340 -0.000 0.000 0.210 169 L C 2.133 178.970 176.870 -0.056 0.000 1.073 169 L CA 1.413 56.215 54.840 -0.064 0.000 0.748 169 L CB -0.443 41.464 42.059 -0.254 0.000 0.891 169 L HN -0.033 nan 8.230 nan 0.000 0.431 170 I N -1.101 119.442 120.570 -0.046 0.000 2.179 170 I HA -0.323 3.847 4.170 -0.000 0.000 0.242 170 I C 2.376 178.489 176.117 -0.006 0.000 1.088 170 I CA 1.400 62.683 61.300 -0.028 0.000 1.357 170 I CB -0.343 37.645 38.000 -0.020 0.000 1.051 170 I HN 0.246 nan 8.210 nan 0.000 0.409 171 L N 0.113 121.343 121.223 0.011 0.000 2.042 171 L HA -0.271 4.069 4.340 -0.000 0.000 0.210 171 L C 2.710 179.592 176.870 0.021 0.000 1.076 171 L CA 1.508 56.361 54.840 0.021 0.000 0.749 171 L CB -0.650 41.432 42.059 0.039 0.000 0.893 171 L HN 0.374 nan 8.230 nan 0.000 0.432 172 Q N 0.202 120.016 119.800 0.024 0.000 2.050 172 Q HA -0.248 4.092 4.340 -0.000 0.000 0.202 172 Q C 2.292 178.297 176.000 0.008 0.000 0.980 172 Q CA 1.905 57.720 55.803 0.020 0.000 0.840 172 Q CB -0.127 28.627 28.738 0.027 0.000 0.898 172 Q HN 0.503 nan 8.270 nan 0.000 0.424 173 A N 0.961 123.779 122.820 -0.003 0.000 1.978 173 A HA -0.166 4.154 4.320 -0.000 0.000 0.220 173 A C 1.946 179.530 177.584 -0.001 0.000 1.170 173 A CA 1.490 53.523 52.037 -0.007 0.000 0.636 173 A CB -0.416 18.572 19.000 -0.020 0.000 0.810 173 A HN 0.382 nan 8.150 nan 0.000 0.448 174 R N -0.775 119.726 120.500 0.002 0.000 2.313 174 R HA 0.049 4.389 4.340 -0.000 0.000 0.199 174 R C -0.347 175.957 176.300 0.007 0.000 0.958 174 R CA 0.454 56.557 56.100 0.005 0.000 1.047 174 R CB -0.334 29.969 30.300 0.005 0.000 0.955 174 R HN 0.727 nan 8.270 nan 0.000 0.481 175 N N 0.672 119.377 118.700 0.009 0.000 2.740 175 N HA -0.194 4.546 4.740 -0.000 0.000 0.248 175 N C -0.619 174.899 175.510 0.013 0.000 1.062 175 N CA 0.711 53.767 53.050 0.011 0.000 0.704 175 N CB -0.840 37.652 38.487 0.008 0.000 0.968 175 N HN 0.385 nan 8.380 nan 0.000 0.547 176 E N 0.046 120.256 120.200 0.017 0.000 2.651 176 E HA 0.404 4.753 4.350 -0.000 0.000 0.208 176 E C -0.159 176.459 176.600 0.030 0.000 0.997 176 E CA -0.093 56.319 56.400 0.020 0.000 1.020 176 E CB 0.791 30.501 29.700 0.018 0.000 1.052 176 E HN 0.432 nan 8.360 nan 0.000 0.465 177 L N 0.000 121.240 121.223 0.028 0.000 2.949 177 L HA 0.000 4.340 4.340 -0.000 0.000 0.249 177 L CA 0.000 54.860 54.840 0.034 0.000 0.813 177 L CB 0.000 42.087 42.059 0.047 0.000 0.961 177 L HN 0.000 nan 8.230 nan 0.000 0.502