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 2gwr_1_A DATA FIRST_RESID 2 DATA SEQUENCE DTXRQRILVV DDDASLAEXL TIVLRGEGFD TAVIGDGTQA LTAVRELRPD DATA SEQUENCE LVLLDLXLPG XNGIDVCRVL RADSGVPIVX LTAKTDTVDV VLGLESGADD DATA SEQUENCE YIXKPFKPKE LVARVRARLR RNDDEPAEXL SIADVEIDVP AHKVTRNGEQ DATA SEQUENCE ISLTPLEFDL LVALARKPRQ VFTRDVLLEQ VWGYRXXADT RLVNVHVQRL DATA SEQUENCE RAKVEKDPEN PTVVLTVRGV GYKAGPP 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 D HA 0.000 nan 4.640 nan 0.000 0.175 2 D C 0.000 176.284 176.300 -0.027 0.000 2.045 2 D CA 0.000 53.984 54.000 -0.027 0.000 0.868 2 D CB 0.000 40.787 40.800 -0.022 0.000 0.688 6 Q N 1.737 121.544 119.800 0.012 0.000 2.432 6 Q HA 0.147 4.489 4.340 0.003 0.000 0.264 6 Q C -0.094 176.035 176.000 0.215 0.000 1.035 6 Q CA 0.466 56.342 55.803 0.122 0.000 0.908 6 Q CB 0.949 29.807 28.738 0.199 0.000 1.280 6 Q HN 0.292 nan 8.270 nan 0.000 0.455 7 R N 2.108 122.696 120.500 0.148 0.000 2.480 7 R HA 0.399 4.741 4.340 0.003 0.000 0.306 7 R C -1.325 175.003 176.300 0.046 0.000 0.958 7 R CA -0.482 55.679 56.100 0.102 0.000 0.861 7 R CB 0.803 31.134 30.300 0.052 0.000 1.171 7 R HN 0.475 nan 8.270 nan 0.000 0.445 8 I N 5.501 126.077 120.570 0.010 0.000 2.404 8 I HA 0.313 4.485 4.170 0.003 0.000 0.293 8 I C -0.630 175.465 176.117 -0.036 0.000 0.992 8 I CA -1.080 60.180 61.300 -0.067 0.000 1.149 8 I CB 1.274 39.170 38.000 -0.174 0.000 1.315 8 I HN 0.571 nan 8.210 nan 0.000 0.446 9 L N 7.548 128.749 121.223 -0.036 0.000 2.282 9 L HA 0.540 4.882 4.340 0.003 0.000 0.288 9 L C -0.650 176.206 176.870 -0.022 0.000 1.033 9 L CA -0.276 54.552 54.840 -0.019 0.000 0.807 9 L CB 1.578 43.630 42.059 -0.012 0.000 1.209 9 L HN 0.310 nan 8.230 nan 0.000 0.423 10 V N 6.044 125.952 119.914 -0.011 0.000 2.370 10 V HA 0.435 4.557 4.120 0.003 0.000 0.283 10 V C -0.396 175.703 176.094 0.008 0.000 1.023 10 V CA -0.615 61.684 62.300 -0.002 0.000 0.857 10 V CB 1.608 33.435 31.823 0.006 0.000 0.985 10 V HN 0.520 nan 8.190 nan 0.000 0.443 11 V N 4.536 124.458 119.914 0.013 0.000 2.284 11 V HA 0.565 4.687 4.120 0.003 0.000 0.274 11 V C -0.532 175.577 176.094 0.025 0.000 1.023 11 V CA -0.222 62.088 62.300 0.016 0.000 0.808 11 V CB 1.034 32.864 31.823 0.013 0.000 1.035 11 V HN 0.925 nan 8.190 nan 0.000 0.445 12 D N 2.840 123.255 120.400 0.025 0.000 2.886 12 D HA 0.157 4.799 4.640 0.003 0.000 0.216 12 D C -0.260 176.053 176.300 0.021 0.000 1.256 12 D CA -0.265 53.753 54.000 0.030 0.000 0.844 12 D CB 2.829 43.655 40.800 0.043 0.000 1.669 12 D HN 0.560 nan 8.370 nan 0.000 0.513 13 D N 1.038 121.449 120.400 0.018 0.000 2.340 13 D HA -0.066 4.576 4.640 0.003 0.000 0.220 13 D C 0.223 176.529 176.300 0.010 0.000 1.039 13 D CA -0.143 53.865 54.000 0.013 0.000 0.866 13 D CB 0.299 41.105 40.800 0.010 0.000 0.913 13 D HN 0.171 nan 8.370 nan 0.000 0.523 14 D N 0.921 121.328 120.400 0.012 0.000 2.402 14 D HA 0.255 4.897 4.640 0.003 0.000 0.235 14 D C 1.061 177.364 176.300 0.006 0.000 1.226 14 D CA -0.237 53.766 54.000 0.005 0.000 0.918 14 D CB 1.188 41.988 40.800 0.001 0.000 1.043 14 D HN 0.066 nan 8.370 nan 0.000 0.506 15 A N 3.182 126.005 122.820 0.004 0.000 1.968 15 A HA -0.128 4.194 4.320 0.003 0.000 0.217 15 A C 2.173 179.759 177.584 0.005 0.000 1.169 15 A CA 1.399 53.440 52.037 0.006 0.000 0.638 15 A CB -0.305 18.698 19.000 0.005 0.000 0.812 15 A HN 0.546 nan 8.150 nan 0.000 0.446 16 S N -0.412 115.287 115.700 -0.001 0.000 2.348 16 S HA -0.159 4.313 4.470 0.003 0.000 0.221 16 S C 1.964 176.562 174.600 -0.004 0.000 1.033 16 S CA 1.591 59.789 58.200 -0.004 0.000 1.010 16 S CB -0.455 62.739 63.200 -0.011 0.000 0.891 16 S HN 0.542 nan 8.310 nan 0.000 0.442 17 L N 1.786 123.003 121.223 -0.010 0.000 2.083 17 L HA 0.128 4.470 4.340 0.003 0.000 0.209 17 L C 2.447 179.333 176.870 0.026 0.000 1.083 17 L CA 2.048 56.884 54.840 -0.007 0.000 0.752 17 L CB -1.092 40.953 42.059 -0.023 0.000 0.899 17 L HN 0.355 nan 8.230 nan 0.000 0.433 18 A N -0.893 121.942 122.820 0.025 0.000 1.898 18 A HA -0.140 4.182 4.320 0.003 0.000 0.216 18 A C 1.477 179.077 177.584 0.027 0.000 1.181 18 A CA 0.977 53.032 52.037 0.031 0.000 0.620 18 A CB -0.609 18.406 19.000 0.024 0.000 0.819 18 A HN 0.543 nan 8.150 nan 0.000 0.442 22 T N 1.410 115.987 114.554 0.038 0.000 2.635 22 T HA -0.157 4.195 4.350 0.003 0.000 0.267 22 T C 1.780 176.508 174.700 0.046 0.000 1.040 22 T CA 2.243 64.365 62.100 0.036 0.000 1.156 22 T CB -0.181 68.705 68.868 0.030 0.000 0.863 22 T HN 0.189 nan 8.240 nan 0.000 0.430 23 I N 0.577 121.173 120.570 0.042 0.000 2.179 23 I HA -0.148 4.024 4.170 0.003 0.000 0.242 23 I C 2.513 178.663 176.117 0.055 0.000 1.088 23 I CA 0.944 62.270 61.300 0.043 0.000 1.357 23 I CB -0.579 37.442 38.000 0.034 0.000 1.051 23 I HN 0.083 nan 8.210 nan 0.000 0.409 24 V N 1.098 121.048 119.914 0.060 0.000 2.295 24 V HA -0.267 3.855 4.120 0.003 0.000 0.246 24 V C 2.409 178.563 176.094 0.099 0.000 1.049 24 V CA 1.762 64.105 62.300 0.071 0.000 1.024 24 V CB -0.503 31.364 31.823 0.074 0.000 0.648 24 V HN 0.364 nan 8.190 nan 0.000 0.447 25 L N -0.702 120.580 121.223 0.098 0.000 2.093 25 L HA -0.143 4.199 4.340 0.003 0.000 0.208 25 L C 2.791 179.818 176.870 0.262 0.000 1.085 25 L CA 1.541 56.483 54.840 0.169 0.000 0.755 25 L CB -0.526 41.556 42.059 0.039 0.000 0.904 25 L HN 0.244 nan 8.230 nan 0.000 0.435 26 R N -0.270 120.320 120.500 0.150 0.000 2.092 26 R HA -0.077 4.265 4.340 0.003 0.000 0.231 26 R C 2.317 178.663 176.300 0.078 0.000 1.119 26 R CA 1.165 57.333 56.100 0.113 0.000 0.970 26 R CB -0.625 29.718 30.300 0.072 0.000 0.864 26 R HN 0.398 nan 8.270 nan 0.000 0.440 27 G N 1.094 109.938 108.800 0.073 0.000 2.443 27 G HA2 -0.199 3.763 3.960 0.003 0.000 0.219 27 G HA3 -0.199 3.763 3.960 0.003 0.000 0.219 27 G C 1.106 176.032 174.900 0.045 0.000 1.131 27 G CA 0.271 45.399 45.100 0.048 0.000 0.775 27 G HN 0.208 nan 8.290 nan 0.000 0.547 28 E N 0.275 120.532 120.200 0.095 0.000 2.502 28 E HA 0.134 4.486 4.350 0.003 0.000 0.194 28 E C 1.769 178.298 176.600 -0.119 0.000 1.062 28 E CA 0.541 56.983 56.400 0.070 0.000 0.867 28 E CB 0.023 29.877 29.700 0.257 0.000 0.888 28 E HN 0.450 nan 8.360 nan 0.000 0.510 29 G N 0.996 109.735 108.800 -0.101 0.000 2.141 29 G HA2 -0.252 3.710 3.960 0.003 0.000 0.231 29 G HA3 -0.252 3.710 3.960 0.003 0.000 0.231 29 G C -0.025 174.683 174.900 -0.320 0.000 0.984 29 G CA -0.225 44.739 45.100 -0.227 0.000 0.660 29 G HN 0.163 nan 8.290 nan 0.000 0.525 30 F N 0.757 120.702 119.950 -0.008 0.000 2.399 30 F HA 0.613 5.141 4.527 0.003 0.000 0.328 30 F C 0.758 176.553 175.800 -0.007 0.000 1.084 30 F CA -0.791 57.203 58.000 -0.010 0.000 1.053 30 F CB 0.971 39.964 39.000 -0.011 0.000 1.209 30 F HN -0.009 nan 8.300 nan 0.000 0.502 31 D N -0.040 120.469 120.400 0.182 0.000 2.283 31 D HA 0.487 5.129 4.640 0.003 0.000 0.248 31 D C -0.519 175.846 176.300 0.107 0.000 1.072 31 D CA 0.208 54.274 54.000 0.109 0.000 0.929 31 D CB 0.996 41.837 40.800 0.068 0.000 1.182 31 D HN 0.633 nan 8.370 nan 0.000 0.433 32 T N -1.091 113.503 114.554 0.066 0.000 2.883 32 T HA 0.830 5.182 4.350 0.003 0.000 0.301 32 T C -1.058 173.657 174.700 0.025 0.000 1.158 32 T CA -0.925 61.199 62.100 0.040 0.000 1.007 32 T CB 1.655 70.544 68.868 0.036 0.000 1.186 32 T HN 0.375 nan 8.240 nan 0.000 0.499 33 A N 0.991 123.820 122.820 0.014 0.000 2.556 33 A HA 0.870 5.192 4.320 0.003 0.000 0.294 33 A C -1.284 176.305 177.584 0.008 0.000 1.091 33 A CA -0.841 51.203 52.037 0.012 0.000 0.704 33 A CB 1.912 20.918 19.000 0.009 0.000 1.300 33 A HN 1.061 nan 8.150 nan 0.000 0.406 34 V N 1.482 121.402 119.914 0.009 0.000 2.735 34 V HA 0.674 4.796 4.120 0.003 0.000 0.310 34 V C -0.531 175.568 176.094 0.009 0.000 1.061 34 V CA -0.313 61.993 62.300 0.010 0.000 0.913 34 V CB 1.588 33.418 31.823 0.013 0.000 1.005 34 V HN 0.955 nan 8.190 nan 0.000 0.428 35 I N 0.340 120.916 120.570 0.009 0.000 2.934 35 I HA 0.902 5.074 4.170 0.003 0.000 0.306 35 I C 0.662 176.785 176.117 0.010 0.000 1.110 35 I CA -0.674 60.631 61.300 0.008 0.000 1.019 35 I CB 2.498 40.502 38.000 0.007 0.000 1.227 35 I HN 0.596 nan 8.210 nan 0.000 0.434 36 G N 1.215 110.020 108.800 0.009 0.000 3.192 36 G HA2 0.145 4.107 3.960 0.003 0.000 0.239 36 G HA3 0.145 4.107 3.960 0.003 0.000 0.239 36 G C -0.319 174.586 174.900 0.009 0.000 1.084 36 G CA 0.155 45.261 45.100 0.010 0.000 0.784 36 G HN 0.725 nan 8.290 nan 0.000 0.540 37 D N -0.501 119.904 120.400 0.008 0.000 2.896 37 D HA 0.321 4.963 4.640 0.003 0.000 0.241 37 D C 1.306 177.610 176.300 0.007 0.000 1.188 37 D CA -0.234 53.770 54.000 0.007 0.000 0.879 37 D CB 1.949 42.752 40.800 0.006 0.000 1.553 37 D HN -0.034 nan 8.370 nan 0.000 0.515 38 G N 1.805 110.610 108.800 0.008 0.000 2.450 38 G HA2 -0.282 3.680 3.960 0.003 0.000 0.220 38 G HA3 -0.282 3.680 3.960 0.003 0.000 0.220 38 G C 1.366 176.270 174.900 0.006 0.000 1.130 38 G CA 1.745 46.850 45.100 0.008 0.000 0.760 38 G HN 0.609 nan 8.290 nan 0.000 0.557 39 T N -1.757 112.800 114.554 0.005 0.000 3.051 39 T HA -0.010 4.343 4.350 0.003 0.000 0.269 39 T C 2.049 176.751 174.700 0.004 0.000 1.127 39 T CA 1.343 63.445 62.100 0.004 0.000 1.107 39 T CB -0.147 68.723 68.868 0.003 0.000 0.898 39 T HN 0.446 nan 8.240 nan 0.000 0.517 40 Q N 0.044 119.846 119.800 0.004 0.000 2.424 40 Q HA 0.431 4.773 4.340 0.003 0.000 0.204 40 Q C 2.549 178.551 176.000 0.004 0.000 0.933 40 Q CA 0.491 56.296 55.803 0.004 0.000 0.929 40 Q CB -0.074 28.666 28.738 0.004 0.000 1.037 40 Q HN 0.705 nan 8.270 nan 0.000 0.511 41 A N 1.052 123.874 122.820 0.004 0.000 1.898 41 A HA -0.164 4.158 4.320 0.003 0.000 0.216 41 A C 1.991 179.577 177.584 0.002 0.000 1.181 41 A CA 1.006 53.045 52.037 0.004 0.000 0.620 41 A CB -0.442 18.562 19.000 0.005 0.000 0.819 41 A HN 0.359 nan 8.150 nan 0.000 0.442 42 L N -0.177 121.047 121.223 0.002 0.000 2.046 42 L HA -0.103 4.239 4.340 0.003 0.000 0.208 42 L C 2.418 179.288 176.870 0.000 0.000 1.077 42 L CA 2.835 57.676 54.840 0.001 0.000 0.747 42 L CB -1.123 40.937 42.059 0.002 0.000 0.896 42 L HN 0.358 nan 8.230 nan 0.000 0.432 43 T N -0.069 114.486 114.554 0.001 0.000 2.777 43 T HA -0.123 4.229 4.350 0.003 0.000 0.266 43 T C 1.925 176.625 174.700 -0.000 0.000 1.040 43 T CA 1.300 63.400 62.100 0.000 0.000 1.141 43 T CB -0.548 68.320 68.868 0.001 0.000 0.868 43 T HN 0.524 nan 8.240 nan 0.000 0.444 44 A N 1.030 123.850 122.820 0.001 0.000 1.883 44 A HA -0.082 4.240 4.320 0.003 0.000 0.217 44 A C 2.589 180.173 177.584 -0.001 0.000 1.186 44 A CA 1.521 53.558 52.037 0.000 0.000 0.624 44 A CB -1.099 17.901 19.000 0.001 0.000 0.822 44 A HN 0.353 nan 8.150 nan 0.000 0.444 45 V N -0.256 119.657 119.914 -0.002 0.000 2.343 45 V HA -0.254 3.868 4.120 0.003 0.000 0.247 45 V C 2.641 178.731 176.094 -0.006 0.000 1.051 45 V CA 2.278 64.575 62.300 -0.005 0.000 1.036 45 V CB -0.768 31.052 31.823 -0.005 0.000 0.654 45 V HN 0.526 nan 8.190 nan 0.000 0.451 46 R N -0.483 120.014 120.500 -0.005 0.000 2.115 46 R HA -0.138 4.204 4.340 0.003 0.000 0.230 46 R C 2.293 178.590 176.300 -0.005 0.000 1.111 46 R CA 1.448 57.544 56.100 -0.006 0.000 0.976 46 R CB -0.143 30.154 30.300 -0.004 0.000 0.870 46 R HN 0.612 nan 8.270 nan 0.000 0.445 47 E N 0.077 120.275 120.200 -0.003 0.000 2.076 47 E HA -0.058 4.294 4.350 0.003 0.000 0.190 47 E C 1.696 178.295 176.600 -0.003 0.000 0.979 47 E CA 0.781 57.180 56.400 -0.003 0.000 0.807 47 E CB 0.236 29.936 29.700 -0.001 0.000 0.761 47 E HN 0.263 nan 8.360 nan 0.000 0.454 48 L N -0.059 121.163 121.223 -0.002 0.000 2.513 48 L HA 0.157 4.499 4.340 0.003 0.000 0.222 48 L C 0.118 176.986 176.870 -0.003 0.000 1.096 48 L CA -0.259 54.580 54.840 -0.001 0.000 0.857 48 L CB 0.191 42.251 42.059 0.001 0.000 1.026 48 L HN -0.035 nan 8.230 nan 0.000 0.469 49 R N 0.442 120.938 120.500 -0.007 0.000 2.965 49 R HA -0.128 4.214 4.340 0.003 0.000 0.245 49 R C -2.283 174.012 176.300 -0.009 0.000 0.861 49 R CA 0.098 56.192 56.100 -0.011 0.000 0.614 49 R CB -2.056 28.236 30.300 -0.014 0.000 1.229 49 R HN 0.264 nan 8.270 nan 0.000 0.503 50 P HA 0.078 nan 4.420 nan 0.000 0.272 50 P C 0.351 177.643 177.300 -0.013 0.000 1.223 50 P CA -0.231 62.865 63.100 -0.007 0.000 0.784 50 P CB 0.707 32.400 31.700 -0.012 0.000 0.923 51 D N 0.306 120.703 120.400 -0.004 0.000 2.317 51 D HA 0.060 4.703 4.640 0.003 0.000 0.211 51 D C 0.639 176.921 176.300 -0.030 0.000 0.966 51 D CA 1.019 55.012 54.000 -0.011 0.000 0.876 51 D CB 0.453 41.266 40.800 0.021 0.000 0.927 51 D HN 0.253 nan 8.370 nan 0.000 0.519 52 L N -0.145 121.053 121.223 -0.042 0.000 2.612 52 L HA 0.273 4.615 4.340 0.003 0.000 0.256 52 L C -1.981 174.853 176.870 -0.060 0.000 0.949 52 L CA -0.606 54.197 54.840 -0.061 0.000 0.867 52 L CB 2.357 44.359 42.059 -0.095 0.000 1.417 52 L HN -0.387 nan 8.230 nan 0.000 0.414 53 V N 4.298 124.183 119.914 -0.048 0.000 2.448 53 V HA 0.474 4.596 4.120 0.003 0.000 0.295 53 V C -0.283 175.788 176.094 -0.038 0.000 1.025 53 V CA -0.479 61.800 62.300 -0.037 0.000 0.859 53 V CB 1.643 33.457 31.823 -0.015 0.000 0.988 53 V HN 0.537 nan 8.190 nan 0.000 0.431 54 L N 5.623 126.821 121.223 -0.041 0.000 2.275 54 L HA 0.601 4.943 4.340 0.003 0.000 0.288 54 L C -0.710 176.161 176.870 0.003 0.000 1.046 54 L CA -0.455 54.367 54.840 -0.030 0.000 0.805 54 L CB 1.424 43.455 42.059 -0.048 0.000 1.193 54 L HN 0.466 nan 8.230 nan 0.000 0.426 55 L N 3.413 124.648 121.223 0.021 0.000 2.406 55 L HA 0.426 4.768 4.340 0.003 0.000 0.270 55 L C -0.541 176.358 176.870 0.047 0.000 0.982 55 L CA -0.307 54.552 54.840 0.031 0.000 0.843 55 L CB 1.441 43.517 42.059 0.029 0.000 1.225 55 L HN 0.396 nan 8.230 nan 0.000 0.412 56 D N 3.144 123.574 120.400 0.049 0.000 2.493 56 D HA 0.087 4.729 4.640 0.003 0.000 0.240 56 D C 0.181 176.505 176.300 0.040 0.000 1.142 56 D CA 0.171 54.204 54.000 0.054 0.000 0.872 56 D CB 0.678 41.505 40.800 0.046 0.000 1.173 56 D HN 0.535 nan 8.370 nan 0.000 0.467 60 P HA 0.484 nan 4.420 nan 0.000 0.269 60 P C 0.023 177.326 177.300 0.005 0.000 1.215 60 P CA 0.565 63.669 63.100 0.006 0.000 0.780 60 P CB 0.742 32.445 31.700 0.005 0.000 0.898 64 G N 0.008 108.814 108.800 0.010 0.000 2.443 64 G HA2 -0.072 3.890 3.960 0.003 0.000 0.219 64 G HA3 -0.072 3.890 3.960 0.003 0.000 0.219 64 G C 1.108 176.016 174.900 0.014 0.000 1.131 64 G CA 0.942 46.051 45.100 0.015 0.000 0.775 64 G HN 0.545 nan 8.290 nan 0.000 0.547 65 I N 0.825 121.400 120.570 0.007 0.000 2.202 65 I HA -0.102 4.070 4.170 0.003 0.000 0.242 65 I C 2.288 178.410 176.117 0.008 0.000 1.091 65 I CA 1.014 62.317 61.300 0.005 0.000 1.368 65 I CB -0.140 37.858 38.000 -0.003 0.000 1.058 65 I HN 0.008 nan 8.210 nan 0.000 0.410 66 D N 0.660 121.063 120.400 0.006 0.000 2.104 66 D HA -0.156 4.486 4.640 0.003 0.000 0.194 66 D C 2.390 178.695 176.300 0.009 0.000 0.994 66 D CA 1.270 55.274 54.000 0.006 0.000 0.830 66 D CB -0.445 40.358 40.800 0.004 0.000 0.959 66 D HN 0.114 nan 8.370 nan 0.000 0.452 67 V N 0.655 120.576 119.914 0.010 0.000 2.324 67 V HA -0.304 3.818 4.120 0.003 0.000 0.250 67 V C 2.780 178.883 176.094 0.015 0.000 1.060 67 V CA 1.316 63.623 62.300 0.012 0.000 1.042 67 V CB -0.577 31.253 31.823 0.013 0.000 0.650 67 V HN 0.313 nan 8.190 nan 0.000 0.450 68 C N -0.158 119.153 119.300 0.019 0.000 2.393 68 C HA -0.201 4.261 4.460 0.003 0.000 0.276 68 C C 2.993 177.996 174.990 0.023 0.000 1.215 68 C CA 1.473 60.507 59.018 0.025 0.000 1.743 68 C CB -1.094 26.665 27.740 0.031 0.000 2.044 68 C HN 0.520 nan 8.230 nan 0.000 0.464 69 R N -0.304 120.207 120.500 0.017 0.000 2.081 69 R HA -0.113 4.229 4.340 0.003 0.000 0.235 69 R C 2.008 178.315 176.300 0.013 0.000 1.131 69 R CA 1.490 57.599 56.100 0.015 0.000 0.960 69 R CB -0.558 29.748 30.300 0.010 0.000 0.856 69 R HN 0.435 nan 8.270 nan 0.000 0.436 70 V N 1.621 121.542 119.914 0.011 0.000 2.261 70 V HA -0.228 3.894 4.120 0.003 0.000 0.246 70 V C 2.347 178.446 176.094 0.008 0.000 1.047 70 V CA 1.701 64.006 62.300 0.008 0.000 1.015 70 V CB -0.414 31.413 31.823 0.007 0.000 0.642 70 V HN 0.283 nan 8.190 nan 0.000 0.446 71 L N -0.714 120.515 121.223 0.010 0.000 2.083 71 L HA -0.134 4.208 4.340 0.003 0.000 0.209 71 L C 2.773 179.649 176.870 0.010 0.000 1.083 71 L CA 1.295 56.140 54.840 0.008 0.000 0.752 71 L CB -0.640 41.425 42.059 0.009 0.000 0.899 71 L HN 0.234 nan 8.230 nan 0.000 0.433 72 R N 0.221 120.731 120.500 0.016 0.000 2.148 72 R HA -0.017 4.325 4.340 0.003 0.000 0.223 72 R C 2.173 178.482 176.300 0.015 0.000 1.088 72 R CA 1.111 57.223 56.100 0.020 0.000 0.985 72 R CB -0.461 29.857 30.300 0.031 0.000 0.880 72 R HN 0.309 nan 8.270 nan 0.000 0.451 73 A N 0.555 123.382 122.820 0.012 0.000 2.172 73 A HA -0.164 4.158 4.320 0.003 0.000 0.216 73 A C 1.613 179.200 177.584 0.005 0.000 1.154 73 A CA 1.704 53.746 52.037 0.009 0.000 0.701 73 A CB -0.188 18.816 19.000 0.007 0.000 0.789 73 A HN 0.272 nan 8.150 nan 0.000 0.465 74 D N -1.516 118.887 120.400 0.004 0.000 2.525 74 D HA 0.106 4.748 4.640 0.003 0.000 0.248 74 D C 0.711 177.009 176.300 -0.004 0.000 1.000 74 D CA 1.241 55.241 54.000 -0.001 0.000 0.923 74 D CB 0.456 41.255 40.800 -0.001 0.000 1.101 74 D HN 0.430 nan 8.370 nan 0.000 0.493 75 S N -2.475 113.223 115.700 -0.004 0.000 2.636 75 S HA 0.520 4.992 4.470 0.003 0.000 0.268 75 S C 0.655 175.251 174.600 -0.008 0.000 1.159 75 S CA -0.382 57.811 58.200 -0.011 0.000 0.815 75 S CB 0.898 64.087 63.200 -0.019 0.000 1.130 75 S HN 0.045 nan 8.310 nan 0.000 0.471 76 G N 0.122 108.911 108.800 -0.017 0.000 3.181 76 G HA2 0.327 4.289 3.960 0.003 0.000 0.219 76 G HA3 0.327 4.289 3.960 0.003 0.000 0.219 76 G C 0.416 175.300 174.900 -0.026 0.000 1.182 76 G CA 0.326 45.416 45.100 -0.016 0.000 0.791 76 G HN 1.030 nan 8.290 nan 0.000 0.537 77 V N 1.621 121.520 119.914 -0.026 0.000 2.644 77 V HA 0.141 4.263 4.120 0.003 0.000 0.305 77 V C -1.838 174.240 176.094 -0.027 0.000 1.053 77 V CA -1.285 60.996 62.300 -0.032 0.000 1.186 77 V CB 1.130 32.937 31.823 -0.026 0.000 0.895 77 V HN 0.083 nan 8.190 nan 0.000 0.490 78 P HA 0.293 nan 4.420 nan 0.000 0.268 78 P C -0.696 176.590 177.300 -0.022 0.000 1.204 78 P CA 0.397 63.474 63.100 -0.038 0.000 0.768 78 P CB 0.351 32.016 31.700 -0.058 0.000 0.842 79 I N 2.910 123.481 120.570 0.001 0.000 2.466 79 I HA 0.307 4.479 4.170 0.003 0.000 0.289 79 I C 0.002 176.140 176.117 0.036 0.000 1.026 79 I CA -0.816 60.494 61.300 0.018 0.000 1.078 79 I CB 1.943 39.967 38.000 0.039 0.000 1.249 79 I HN 0.023 nan 8.210 nan 0.000 0.429 83 T N -0.263 114.400 114.554 0.181 0.000 2.942 83 T HA 0.975 5.327 4.350 0.003 0.000 0.289 83 T C -0.323 174.447 174.700 0.117 0.000 1.044 83 T CA -0.401 61.767 62.100 0.113 0.000 1.023 83 T CB 2.785 71.695 68.868 0.071 0.000 1.123 83 T HN 0.847 nan 8.240 nan 0.000 0.512 84 A N 0.695 123.555 122.820 0.068 0.000 2.556 84 A HA 0.674 4.996 4.320 0.003 0.000 0.294 84 A C 0.732 178.337 177.584 0.037 0.000 1.091 84 A CA -0.954 51.117 52.037 0.057 0.000 0.704 84 A CB 1.438 20.459 19.000 0.036 0.000 1.300 84 A HN 0.862 nan 8.150 nan 0.000 0.406 85 K N -0.116 120.303 120.400 0.033 0.000 2.283 85 K HA -0.107 4.215 4.320 0.003 0.000 0.202 85 K C 1.678 178.285 176.600 0.011 0.000 1.048 85 K CA 1.874 58.174 56.287 0.022 0.000 0.948 85 K CB -0.150 32.363 32.500 0.022 0.000 0.742 85 K HN 0.895 nan 8.250 nan 0.000 0.458 86 T N -0.869 113.691 114.554 0.010 0.000 3.072 86 T HA -0.047 4.305 4.350 0.003 0.000 0.266 86 T C 0.386 175.087 174.700 0.001 0.000 1.127 86 T CA 0.025 62.127 62.100 0.004 0.000 1.107 86 T CB -0.214 68.656 68.868 0.003 0.000 0.910 86 T HN -0.056 nan 8.240 nan 0.000 0.513 87 D N 3.135 123.536 120.400 0.001 0.000 2.506 87 D HA 0.073 4.715 4.640 0.003 0.000 0.234 87 D C 1.339 177.633 176.300 -0.010 0.000 1.143 87 D CA 0.741 54.739 54.000 -0.005 0.000 0.871 87 D CB 1.215 42.008 40.800 -0.011 0.000 1.190 87 D HN 0.494 nan 8.370 nan 0.000 0.459 88 T N -1.704 112.844 114.554 -0.010 0.000 3.092 88 T HA 0.279 4.631 4.350 0.003 0.000 0.258 88 T C 0.468 175.159 174.700 -0.016 0.000 1.031 88 T CA -0.416 61.677 62.100 -0.011 0.000 0.925 88 T CB 0.221 69.085 68.868 -0.008 0.000 1.036 88 T HN 0.157 nan 8.240 nan 0.000 0.544 89 V N 1.009 120.910 119.914 -0.021 0.000 3.001 89 V HA 0.588 4.710 4.120 0.003 0.000 0.314 89 V C -1.609 174.460 176.094 -0.041 0.000 1.099 89 V CA -1.059 61.225 62.300 -0.026 0.000 0.989 89 V CB 2.256 34.067 31.823 -0.020 0.000 1.040 89 V HN 0.325 nan 8.190 nan 0.000 0.434 90 D N 2.846 123.218 120.400 -0.047 0.000 2.313 90 D HA 0.166 4.808 4.640 0.003 0.000 0.239 90 D C 0.686 176.931 176.300 -0.093 0.000 1.142 90 D CA 0.281 54.240 54.000 -0.068 0.000 0.847 90 D CB 1.758 42.524 40.800 -0.056 0.000 1.082 90 D HN 0.283 nan 8.370 nan 0.000 0.480 91 V N 4.458 124.281 119.914 -0.150 0.000 2.720 91 V HA -0.186 3.936 4.120 0.003 0.000 0.256 91 V C 1.858 177.853 176.094 -0.165 0.000 1.082 91 V CA 1.554 63.733 62.300 -0.201 0.000 1.101 91 V CB -0.082 31.494 31.823 -0.412 0.000 0.693 91 V HN 0.586 nan 8.190 nan 0.000 0.479 92 V N 0.181 120.008 119.914 -0.144 0.000 2.490 92 V HA -0.249 3.873 4.120 0.003 0.000 0.250 92 V C 2.323 178.381 176.094 -0.060 0.000 1.061 92 V CA 2.190 64.435 62.300 -0.091 0.000 1.064 92 V CB -0.594 31.185 31.823 -0.073 0.000 0.670 92 V HN 0.538 nan 8.190 nan 0.000 0.461 93 L N 0.412 121.603 121.223 -0.053 0.000 2.131 93 L HA -0.057 4.285 4.340 0.003 0.000 0.210 93 L C 2.597 179.453 176.870 -0.023 0.000 1.092 93 L CA 1.541 56.360 54.840 -0.035 0.000 0.759 93 L CB -1.111 40.930 42.059 -0.029 0.000 0.903 93 L HN 0.459 nan 8.230 nan 0.000 0.435 94 G N 0.387 109.173 108.800 -0.023 0.000 2.394 94 G HA2 -0.146 3.816 3.960 0.003 0.000 0.215 94 G HA3 -0.146 3.816 3.960 0.003 0.000 0.215 94 G C 1.633 176.552 174.900 0.032 0.000 1.165 94 G CA 0.342 45.445 45.100 0.005 0.000 0.784 94 G HN 0.210 nan 8.290 nan 0.000 0.535 95 L N 0.226 121.466 121.223 0.028 0.000 2.046 95 L HA -0.058 4.284 4.340 0.003 0.000 0.208 95 L C 2.824 179.661 176.870 -0.055 0.000 1.077 95 L CA 1.285 56.160 54.840 0.058 0.000 0.747 95 L CB -0.507 41.587 42.059 0.059 0.000 0.896 95 L HN 0.262 nan 8.230 nan 0.000 0.432 96 E N -0.217 119.942 120.200 -0.069 0.000 2.160 96 E HA -0.170 4.182 4.350 0.003 0.000 0.195 96 E C 2.118 178.696 176.600 -0.037 0.000 0.991 96 E CA 1.294 57.645 56.400 -0.080 0.000 0.810 96 E CB -0.055 29.612 29.700 -0.056 0.000 0.742 96 E HN 0.327 nan 8.360 nan 0.000 0.466 97 S N -1.072 114.625 115.700 -0.005 0.000 2.607 97 S HA 0.086 4.558 4.470 0.003 0.000 0.224 97 S C 1.215 175.844 174.600 0.049 0.000 0.969 97 S CA 0.612 58.822 58.200 0.017 0.000 0.927 97 S CB 0.635 63.845 63.200 0.017 0.000 0.772 97 S HN 0.535 nan 8.310 nan 0.000 0.533 98 G N 0.644 109.494 108.800 0.083 0.000 2.205 98 G HA2 -0.087 3.875 3.960 0.003 0.000 0.180 98 G HA3 -0.087 3.875 3.960 0.003 0.000 0.180 98 G C 0.133 175.164 174.900 0.217 0.000 1.004 98 G CA -0.330 44.870 45.100 0.166 0.000 0.670 98 G HN 0.726 nan 8.290 nan 0.000 0.496 99 A N 0.596 123.528 122.820 0.187 0.000 2.524 99 A HA 0.493 4.816 4.320 0.003 0.000 0.250 99 A C 1.148 178.919 177.584 0.312 0.000 1.078 99 A CA 1.153 53.306 52.037 0.194 0.000 0.761 99 A CB 0.144 19.238 19.000 0.157 0.000 1.012 99 A HN 0.254 nan 8.150 nan 0.000 0.500 100 D N 0.433 120.949 120.400 0.193 0.000 2.219 100 D HA 0.078 4.720 4.640 0.003 0.000 0.205 100 D C 0.307 176.810 176.300 0.338 0.000 0.970 100 D CA 1.898 55.975 54.000 0.129 0.000 0.851 100 D CB 0.214 41.010 40.800 -0.007 0.000 0.943 100 D HN 0.665 nan 8.370 nan 0.000 0.488 101 D N -2.305 118.277 120.400 0.303 0.000 2.710 101 D HA 0.237 4.879 4.640 0.003 0.000 0.276 101 D C -1.778 174.684 176.300 0.271 0.000 1.267 101 D CA -0.893 53.284 54.000 0.296 0.000 0.772 101 D CB 0.922 41.867 40.800 0.242 0.000 1.299 101 D HN -0.029 nan 8.370 nan 0.000 0.421 102 Y N -0.031 120.338 120.300 0.116 0.000 2.581 102 Y HA 0.761 5.313 4.550 0.003 0.000 0.337 102 Y C -1.725 174.207 175.900 0.054 0.000 1.108 102 Y CA -0.996 57.144 58.100 0.067 0.000 1.033 102 Y CB 0.982 39.481 38.460 0.066 0.000 1.318 102 Y HN 0.475 nan 8.280 nan 0.000 0.459 106 P HA 0.435 nan 4.420 nan 0.000 0.282 106 P C -1.186 176.045 177.300 -0.115 0.000 1.249 106 P CA -0.418 62.561 63.100 -0.201 0.000 0.806 106 P CB 0.339 31.951 31.700 -0.147 0.000 0.984 107 F N -1.375 118.586 119.950 0.019 0.000 2.611 107 F HA 0.600 5.130 4.527 0.004 0.000 0.324 107 F C -0.016 175.790 175.800 0.010 0.000 1.061 107 F CA -1.648 56.361 58.000 0.015 0.000 0.954 107 F CB 1.116 40.124 39.000 0.014 0.000 1.301 107 F HN 0.021 nan 8.300 nan 0.000 0.482 108 K N 1.645 122.222 120.400 0.295 0.000 2.298 108 K HA 0.233 4.555 4.320 0.003 0.000 0.280 108 K C -2.083 174.689 176.600 0.286 0.000 1.032 108 K CA -1.326 55.085 56.287 0.207 0.000 0.958 108 K CB 1.091 33.661 32.500 0.117 0.000 0.978 108 K HN 0.325 nan 8.250 nan 0.000 0.472 109 P HA -0.224 nan 4.420 nan 0.000 0.220 109 P C 0.923 178.279 177.300 0.093 0.000 1.148 109 P CA 1.339 64.553 63.100 0.190 0.000 0.803 109 P CB 0.180 31.960 31.700 0.133 0.000 0.782 110 K N 0.470 120.913 120.400 0.072 0.000 2.097 110 K HA -0.137 4.185 4.320 0.003 0.000 0.205 110 K C 1.654 178.259 176.600 0.008 0.000 1.050 110 K CA 1.339 57.649 56.287 0.038 0.000 0.938 110 K CB -0.641 31.880 32.500 0.036 0.000 0.718 110 K HN 0.090 nan 8.250 nan 0.000 0.442 111 E N 1.291 121.498 120.200 0.011 0.000 2.107 111 E HA -0.169 4.183 4.350 0.003 0.000 0.191 111 E C 2.237 178.761 176.600 -0.127 0.000 0.982 111 E CA 0.864 57.239 56.400 -0.041 0.000 0.809 111 E CB -0.384 29.309 29.700 -0.011 0.000 0.756 111 E HN 0.360 nan 8.360 nan 0.000 0.459 112 L N 1.393 122.518 121.223 -0.162 0.000 2.017 112 L HA -0.163 4.179 4.340 0.003 0.000 0.208 112 L C 2.417 179.166 176.870 -0.203 0.000 1.073 112 L CA 1.133 55.778 54.840 -0.326 0.000 0.745 112 L CB -0.166 41.601 42.059 -0.486 0.000 0.894 112 L HN -0.117 nan 8.230 nan 0.000 0.432 113 V N 0.149 120.002 119.914 -0.102 0.000 2.407 113 V HA -0.283 3.839 4.120 0.003 0.000 0.248 113 V C 2.802 178.863 176.094 -0.055 0.000 1.055 113 V CA 1.555 63.818 62.300 -0.061 0.000 1.049 113 V CB -1.230 30.609 31.823 0.026 0.000 0.662 113 V HN 0.623 nan 8.190 nan 0.000 0.455 114 A N 0.023 122.804 122.820 -0.065 0.000 1.908 114 A HA -0.211 4.111 4.320 0.003 0.000 0.218 114 A C 2.326 179.837 177.584 -0.121 0.000 1.181 114 A CA 1.552 53.544 52.037 -0.074 0.000 0.627 114 A CB -0.432 18.520 19.000 -0.081 0.000 0.818 114 A HN 0.400 nan 8.150 nan 0.000 0.445 115 R N -0.396 120.000 120.500 -0.173 0.000 2.096 115 R HA -0.053 4.289 4.340 0.003 0.000 0.235 115 R C 2.102 178.310 176.300 -0.153 0.000 1.127 115 R CA 1.343 57.323 56.100 -0.199 0.000 0.968 115 R CB -1.502 28.660 30.300 -0.231 0.000 0.861 115 R HN 0.438 nan 8.270 nan 0.000 0.440 116 V N 1.217 121.033 119.914 -0.163 0.000 2.307 116 V HA -0.200 3.922 4.120 0.003 0.000 0.245 116 V C 2.467 178.508 176.094 -0.088 0.000 1.045 116 V CA 1.691 63.884 62.300 -0.178 0.000 1.024 116 V CB -0.404 31.225 31.823 -0.323 0.000 0.651 116 V HN 0.279 nan 8.190 nan 0.000 0.449 117 R N 0.168 120.656 120.500 -0.021 0.000 2.115 117 R HA -0.069 4.273 4.340 0.003 0.000 0.230 117 R C 2.370 178.668 176.300 -0.004 0.000 1.111 117 R CA 1.294 57.422 56.100 0.048 0.000 0.976 117 R CB -0.581 29.765 30.300 0.077 0.000 0.870 117 R HN 0.524 nan 8.270 nan 0.000 0.445 118 A N 0.978 123.772 122.820 -0.044 0.000 2.076 118 A HA -0.127 4.195 4.320 0.003 0.000 0.220 118 A C 1.860 179.405 177.584 -0.065 0.000 1.160 118 A CA 1.173 53.177 52.037 -0.055 0.000 0.653 118 A CB -0.155 18.794 19.000 -0.085 0.000 0.801 118 A HN 0.057 nan 8.150 nan 0.000 0.455 119 R N -1.102 119.357 120.500 -0.068 0.000 2.280 119 R HA 0.284 4.626 4.340 0.003 0.000 0.195 119 R C 0.281 176.546 176.300 -0.057 0.000 0.935 119 R CA 0.381 56.431 56.100 -0.082 0.000 1.033 119 R CB -0.228 30.022 30.300 -0.084 0.000 0.964 119 R HN 0.512 nan 8.270 nan 0.000 0.489 120 L N 0.739 121.948 121.223 -0.024 0.000 3.168 120 L HA 0.314 4.656 4.340 0.003 0.000 0.277 120 L C 1.115 177.989 176.870 0.007 0.000 1.308 120 L CA -0.268 54.573 54.840 0.002 0.000 0.976 120 L CB 0.548 42.643 42.059 0.059 0.000 1.383 120 L HN -0.280 nan 8.230 nan 0.000 0.572 121 R N 0.220 120.716 120.500 -0.008 0.000 2.240 121 R HA 0.120 4.462 4.340 0.003 0.000 0.203 121 R C 0.785 177.088 176.300 0.005 0.000 1.011 121 R CA 0.135 56.235 56.100 -0.000 0.000 1.007 121 R CB -0.139 30.158 30.300 -0.006 0.000 0.911 121 R HN 0.256 nan 8.270 nan 0.000 0.468 122 R N 1.832 122.334 120.500 0.004 0.000 2.449 122 R HA 0.028 4.370 4.340 0.003 0.000 0.296 122 R C -0.400 175.906 176.300 0.009 0.000 1.047 122 R CA 0.048 56.160 56.100 0.021 0.000 1.018 122 R CB 0.223 30.535 30.300 0.019 0.000 0.962 122 R HN -0.002 nan 8.270 nan 0.000 0.428 123 N N 1.556 120.270 118.700 0.023 0.000 2.483 123 N HA 0.082 4.824 4.740 0.003 0.000 0.269 123 N C -0.817 174.700 175.510 0.011 0.000 1.209 123 N CA -0.071 52.986 53.050 0.012 0.000 0.969 123 N CB 0.600 39.096 38.487 0.016 0.000 1.173 123 N HN 0.435 nan 8.380 nan 0.000 0.475 124 D N -0.189 120.210 120.400 -0.002 0.000 2.358 124 D HA 0.040 4.682 4.640 0.003 0.000 0.244 124 D C -0.153 176.152 176.300 0.010 0.000 1.163 124 D CA 0.097 54.095 54.000 -0.003 0.000 0.945 124 D CB 0.386 41.177 40.800 -0.015 0.000 1.152 124 D HN 0.520 nan 8.370 nan 0.000 0.451 125 D N 0.768 121.175 120.400 0.013 0.000 2.735 125 D HA -0.192 4.450 4.640 0.003 0.000 0.235 125 D C -0.666 175.646 176.300 0.020 0.000 1.175 125 D CA 0.732 54.741 54.000 0.015 0.000 0.683 125 D CB -0.811 39.992 40.800 0.006 0.000 1.008 125 D HN 0.335 nan 8.370 nan 0.000 0.416 126 E N 1.088 121.308 120.200 0.034 0.000 2.390 126 E HA 0.284 4.636 4.350 0.003 0.000 0.261 126 E C -1.643 174.969 176.600 0.019 0.000 1.076 126 E CA -1.214 55.204 56.400 0.031 0.000 0.905 126 E CB 0.438 30.165 29.700 0.044 0.000 0.984 126 E HN 0.310 nan 8.360 nan 0.000 0.427 127 P HA 0.025 nan 4.420 nan 0.000 0.272 127 P C -1.064 176.240 177.300 0.007 0.000 1.230 127 P CA -0.308 62.797 63.100 0.009 0.000 0.788 127 P CB 0.570 32.275 31.700 0.008 0.000 0.949 128 A N 1.206 124.030 122.820 0.005 0.000 2.477 128 A HA 0.305 4.627 4.320 0.003 0.000 0.246 128 A C 0.408 177.993 177.584 0.002 0.000 1.078 128 A CA 0.445 52.484 52.037 0.004 0.000 0.770 128 A CB -0.473 18.530 19.000 0.004 0.000 1.011 128 A HN 0.725 nan 8.150 nan 0.000 0.494 132 S N 0.809 116.493 115.700 -0.026 0.000 2.570 132 S HA 0.889 5.361 4.470 0.003 0.000 0.286 132 S C -0.973 173.613 174.600 -0.023 0.000 1.099 132 S CA -0.764 57.421 58.200 -0.024 0.000 0.913 132 S CB 2.768 65.960 63.200 -0.013 0.000 1.085 132 S HN 0.662 nan 8.310 nan 0.000 0.480 133 I N 1.478 122.034 120.570 -0.024 0.000 2.548 133 I HA 0.567 4.739 4.170 0.003 0.000 0.287 133 I C 0.444 176.555 176.117 -0.010 0.000 1.103 133 I CA 0.049 61.339 61.300 -0.017 0.000 1.049 133 I CB 1.000 38.981 38.000 -0.033 0.000 1.232 133 I HN 1.315 nan 8.210 nan 0.000 0.429 134 A N 5.995 128.814 122.820 -0.000 0.000 5.318 134 A HA -0.333 3.989 4.320 0.003 0.000 0.329 134 A C 0.699 178.283 177.584 -0.000 0.000 1.789 134 A CA 1.797 53.836 52.037 0.003 0.000 0.711 134 A CB -1.510 17.493 19.000 0.005 0.000 1.398 134 A HN 0.992 nan 8.150 nan 0.000 0.392 135 D N -0.537 119.863 120.400 -0.000 0.000 2.388 135 D HA 0.412 5.054 4.640 0.003 0.000 0.221 135 D C 0.043 176.341 176.300 -0.003 0.000 1.133 135 D CA 0.537 54.536 54.000 -0.000 0.000 0.831 135 D CB -0.435 40.366 40.800 0.002 0.000 0.962 135 D HN 0.510 nan 8.370 nan 0.000 0.502 136 V N 0.725 120.634 119.914 -0.008 0.000 2.547 136 V HA 0.295 4.417 4.120 0.003 0.000 0.299 136 V C 0.129 176.213 176.094 -0.017 0.000 1.040 136 V CA -0.693 61.600 62.300 -0.012 0.000 0.913 136 V CB 2.169 33.980 31.823 -0.021 0.000 0.992 136 V HN 0.009 nan 8.190 nan 0.000 0.449 137 E N 3.884 124.077 120.200 -0.012 0.000 2.195 137 E HA 0.634 4.986 4.350 0.003 0.000 0.271 137 E C -1.087 175.503 176.600 -0.016 0.000 0.923 137 E CA -0.479 55.914 56.400 -0.013 0.000 0.790 137 E CB 2.814 32.513 29.700 -0.001 0.000 1.155 137 E HN 0.493 nan 8.360 nan 0.000 0.402 138 I N 1.462 122.015 120.570 -0.028 0.000 2.478 138 I HA 0.153 4.325 4.170 0.003 0.000 0.287 138 I C -0.419 175.699 176.117 0.002 0.000 1.042 138 I CA -0.819 60.464 61.300 -0.029 0.000 1.067 138 I CB 1.906 39.824 38.000 -0.138 0.000 1.233 138 I HN 0.194 nan 8.210 nan 0.000 0.431 139 D N 6.175 126.604 120.400 0.048 0.000 2.428 139 D HA 0.220 4.862 4.640 0.003 0.000 0.221 139 D C 0.802 177.140 176.300 0.063 0.000 1.123 139 D CA -0.276 53.748 54.000 0.039 0.000 0.869 139 D CB 1.699 42.520 40.800 0.035 0.000 1.032 139 D HN 0.255 nan 8.370 nan 0.000 0.506 140 V N 5.983 125.918 119.914 0.035 0.000 2.261 140 V HA -0.115 4.007 4.120 0.003 0.000 0.246 140 V C -0.631 175.380 176.094 -0.140 0.000 1.047 140 V CA 1.560 63.884 62.300 0.040 0.000 1.015 140 V CB -1.255 30.568 31.823 0.001 0.000 0.642 140 V HN 0.595 nan 8.190 nan 0.000 0.446 141 P HA -0.056 nan 4.420 nan 0.000 0.223 141 P C 1.194 178.501 177.300 0.012 0.000 1.151 141 P CA 1.777 64.853 63.100 -0.040 0.000 0.787 141 P CB 0.028 31.732 31.700 0.006 0.000 0.788 142 A N -0.886 121.933 122.820 -0.001 0.000 2.238 142 A HA -0.046 4.276 4.320 0.003 0.000 0.208 142 A C 0.543 178.163 177.584 0.061 0.000 1.177 142 A CA -0.038 52.024 52.037 0.041 0.000 0.804 142 A CB -1.374 17.645 19.000 0.031 0.000 0.823 142 A HN 0.248 nan 8.150 nan 0.000 0.482 143 H N -1.001 118.002 119.070 -0.111 0.000 2.604 143 H HA -0.140 4.417 4.556 0.000 0.000 0.321 143 H C -0.298 174.962 175.328 -0.113 0.000 1.132 143 H CA 1.427 57.248 56.048 -0.377 0.000 1.129 143 H CB -1.054 28.368 29.762 -0.567 0.000 1.526 143 H HN 0.552 nan 8.280 nan 0.000 0.415 144 K N 0.660 121.150 120.400 0.150 0.000 2.507 144 K HA 0.502 4.824 4.320 0.003 0.000 0.252 144 K C -0.646 176.067 176.600 0.189 0.000 0.943 144 K CA -0.561 55.813 56.287 0.145 0.000 0.808 144 K CB 2.329 34.874 32.500 0.075 0.000 1.142 144 K HN -0.022 nan 8.250 nan 0.000 0.426 145 V N 2.948 122.966 119.914 0.174 0.000 2.459 145 V HA 0.553 4.675 4.120 0.003 0.000 0.295 145 V C -0.240 175.890 176.094 0.060 0.000 1.029 145 V CA -0.573 61.789 62.300 0.104 0.000 0.874 145 V CB 1.617 33.499 31.823 0.099 0.000 0.985 145 V HN 0.973 nan 8.190 nan 0.000 0.438 146 T N 2.047 116.621 114.554 0.034 0.000 2.903 146 T HA 0.737 5.089 4.350 0.003 0.000 0.299 146 T C -0.822 173.886 174.700 0.014 0.000 1.093 146 T CA -0.959 61.155 62.100 0.025 0.000 1.002 146 T CB 2.354 71.236 68.868 0.023 0.000 1.127 146 T HN 0.708 nan 8.240 nan 0.000 0.488 147 R N 1.511 122.018 120.500 0.012 0.000 2.532 147 R HA 0.405 4.747 4.340 0.003 0.000 0.297 147 R C -0.627 175.678 176.300 0.008 0.000 0.984 147 R CA -0.468 55.637 56.100 0.008 0.000 0.884 147 R CB 0.541 30.846 30.300 0.007 0.000 1.182 147 R HN 0.800 nan 8.270 nan 0.000 0.442 148 N N 3.174 121.878 118.700 0.007 0.000 2.714 148 N HA -0.221 4.521 4.740 0.003 0.000 0.252 148 N C 0.677 176.192 175.510 0.008 0.000 1.014 148 N CA 1.622 54.676 53.050 0.007 0.000 0.735 148 N CB -1.208 37.283 38.487 0.006 0.000 0.924 148 N HN 1.114 nan 8.380 nan 0.000 0.540 149 G N -1.174 107.631 108.800 0.009 0.000 2.220 149 G HA2 -0.363 3.599 3.960 0.003 0.000 0.269 149 G HA3 -0.363 3.599 3.960 0.003 0.000 0.269 149 G C -0.128 174.779 174.900 0.012 0.000 0.977 149 G CA 0.954 46.060 45.100 0.010 0.000 0.634 149 G HN 0.621 nan 8.290 nan 0.000 0.539 150 E N 0.462 120.670 120.200 0.012 0.000 2.216 150 E HA 0.482 4.834 4.350 0.003 0.000 0.279 150 E C 0.251 176.863 176.600 0.018 0.000 0.997 150 E CA -0.532 55.876 56.400 0.014 0.000 0.817 150 E CB 1.184 30.891 29.700 0.012 0.000 1.096 150 E HN 0.431 nan 8.360 nan 0.000 0.393 151 Q N 2.930 122.743 119.800 0.021 0.000 2.327 151 Q HA 0.243 4.585 4.340 0.003 0.000 0.254 151 Q C -0.892 175.126 176.000 0.030 0.000 0.952 151 Q CA -0.219 55.601 55.803 0.029 0.000 0.884 151 Q CB 0.671 29.427 28.738 0.030 0.000 1.224 151 Q HN 0.529 nan 8.270 nan 0.000 0.422 152 I N 2.589 123.183 120.570 0.040 0.000 2.339 152 I HA 0.161 4.333 4.170 0.003 0.000 0.290 152 I C -0.063 176.086 176.117 0.055 0.000 0.994 152 I CA -0.479 60.845 61.300 0.040 0.000 1.191 152 I CB 1.799 39.821 38.000 0.035 0.000 1.343 152 I HN 0.509 nan 8.210 nan 0.000 0.458 153 S N 7.581 123.307 115.700 0.044 0.000 2.523 153 S HA 0.626 5.098 4.470 0.003 0.000 0.275 153 S C -0.593 174.041 174.600 0.056 0.000 1.281 153 S CA -0.316 57.912 58.200 0.046 0.000 1.050 153 S CB 0.199 63.415 63.200 0.028 0.000 0.937 153 S HN 0.436 nan 8.310 nan 0.000 0.492 154 L N 3.685 124.953 121.223 0.076 0.000 2.409 154 L HA 0.472 4.814 4.340 0.003 0.000 0.262 154 L C 0.544 177.455 176.870 0.069 0.000 0.992 154 L CA -1.112 53.782 54.840 0.089 0.000 0.817 154 L CB 2.456 44.606 42.059 0.151 0.000 1.350 154 L HN 0.739 nan 8.230 nan 0.000 0.411 155 T N -1.981 112.606 114.554 0.054 0.000 2.802 155 T HA 0.160 4.512 4.350 0.003 0.000 0.305 155 T C -1.981 172.737 174.700 0.030 0.000 1.053 155 T CA -1.166 60.949 62.100 0.024 0.000 1.058 155 T CB 0.821 69.703 68.868 0.023 0.000 0.988 155 T HN 0.346 nan 8.240 nan 0.000 0.539 156 P HA -0.056 nan 4.420 nan 0.000 0.216 156 P C 1.682 178.979 177.300 -0.005 0.000 1.150 156 P CA 0.328 63.419 63.100 -0.015 0.000 0.837 156 P CB -0.075 31.576 31.700 -0.082 0.000 0.786 157 L N 0.352 121.513 121.223 -0.103 0.000 2.017 157 L HA -0.159 4.183 4.340 0.003 0.000 0.208 157 L C 2.008 178.766 176.870 -0.187 0.000 1.073 157 L CA 1.980 56.672 54.840 -0.247 0.000 0.745 157 L CB -1.353 40.482 42.059 -0.373 0.000 0.894 157 L HN -0.082 nan 8.230 nan 0.000 0.432 158 E N -1.250 118.915 120.200 -0.059 0.000 2.110 158 E HA -0.264 4.088 4.350 0.003 0.000 0.193 158 E C 2.015 178.616 176.600 0.002 0.000 0.988 158 E CA 1.607 58.001 56.400 -0.010 0.000 0.804 158 E CB -0.353 29.376 29.700 0.048 0.000 0.745 158 E HN 0.556 nan 8.360 nan 0.000 0.458 159 F N 2.014 121.917 119.950 -0.079 0.000 2.102 159 F HA -0.206 4.321 4.527 -0.001 0.000 0.298 159 F C 1.685 177.423 175.800 -0.103 0.000 1.105 159 F CA 1.535 59.497 58.000 -0.063 0.000 1.239 159 F CB 0.058 39.055 39.000 -0.005 0.000 0.991 159 F HN -0.100 nan 8.300 nan 0.000 0.474 160 D N 0.488 120.934 120.400 0.077 0.000 2.117 160 D HA -0.180 4.462 4.640 0.003 0.000 0.197 160 D C 2.229 178.398 176.300 -0.220 0.000 0.987 160 D CA 1.153 55.110 54.000 -0.072 0.000 0.829 160 D CB -0.647 40.086 40.800 -0.112 0.000 0.961 160 D HN 0.269 nan 8.370 nan 0.000 0.460 161 L N 0.597 121.669 121.223 -0.251 0.000 2.012 161 L HA -0.128 4.214 4.340 0.003 0.000 0.210 161 L C 2.190 178.914 176.870 -0.245 0.000 1.073 161 L CA 1.330 56.018 54.840 -0.252 0.000 0.748 161 L CB -0.851 41.091 42.059 -0.195 0.000 0.891 161 L HN 0.028 nan 8.230 nan 0.000 0.431 162 L N -1.465 119.614 121.223 -0.240 0.000 2.046 162 L HA -0.135 4.207 4.340 0.003 0.000 0.208 162 L C 2.364 179.066 176.870 -0.280 0.000 1.077 162 L CA 1.513 56.209 54.840 -0.240 0.000 0.747 162 L CB -0.528 41.384 42.059 -0.246 0.000 0.896 162 L HN 0.087 nan 8.230 nan 0.000 0.432 163 V N -0.069 119.619 119.914 -0.376 0.000 2.407 163 V HA -0.286 3.836 4.120 0.003 0.000 0.248 163 V C 2.748 178.717 176.094 -0.209 0.000 1.055 163 V CA 1.562 63.661 62.300 -0.335 0.000 1.049 163 V CB -1.163 30.424 31.823 -0.392 0.000 0.662 163 V HN 0.608 nan 8.190 nan 0.000 0.455 164 A N -0.494 122.189 122.820 -0.228 0.000 1.930 164 A HA -0.112 4.210 4.320 0.003 0.000 0.217 164 A C 2.198 179.629 177.584 -0.255 0.000 1.175 164 A CA 1.530 53.428 52.037 -0.232 0.000 0.627 164 A CB -0.400 18.400 19.000 -0.333 0.000 0.815 164 A HN 0.503 nan 8.150 nan 0.000 0.443 165 L N -1.057 120.001 121.223 -0.275 0.000 2.072 165 L HA -0.136 4.206 4.340 0.003 0.000 0.205 165 L C 3.082 179.970 176.870 0.029 0.000 1.079 165 L CA 1.055 55.834 54.840 -0.103 0.000 0.752 165 L CB -0.566 41.437 42.059 -0.094 0.000 0.906 165 L HN 0.438 nan 8.230 nan 0.000 0.436 166 A N 0.097 122.888 122.820 -0.047 0.000 1.930 166 A HA -0.169 4.153 4.320 0.003 0.000 0.217 166 A C 2.318 179.901 177.584 -0.001 0.000 1.175 166 A CA 1.102 53.120 52.037 -0.032 0.000 0.627 166 A CB -0.424 18.523 19.000 -0.088 0.000 0.815 166 A HN 0.299 nan 8.150 nan 0.000 0.443 167 R N -0.465 120.034 120.500 -0.001 0.000 2.159 167 R HA -0.038 4.304 4.340 0.003 0.000 0.237 167 R C -0.045 176.300 176.300 0.076 0.000 1.131 167 R CA 1.088 57.206 56.100 0.030 0.000 0.982 167 R CB -0.019 30.298 30.300 0.028 0.000 0.868 167 R HN 0.167 nan 8.270 nan 0.000 0.453 168 K N 0.090 120.574 120.400 0.141 0.000 2.842 168 K HA 0.181 4.503 4.320 0.003 0.000 0.176 168 K C -2.276 174.407 176.600 0.139 0.000 1.080 168 K CA -1.295 55.077 56.287 0.142 0.000 0.954 168 K CB 1.898 34.524 32.500 0.211 0.000 1.203 168 K HN -0.022 nan 8.250 nan 0.000 0.611 169 P HA -0.054 nan 4.420 nan 0.000 0.226 169 P C 0.683 178.020 177.300 0.061 0.000 1.153 169 P CA 0.627 63.774 63.100 0.078 0.000 0.777 169 P CB 0.382 32.108 31.700 0.043 0.000 0.794 170 R N -0.855 119.664 120.500 0.032 0.000 2.300 170 R HA 0.111 4.453 4.340 0.003 0.000 0.199 170 R C 0.903 177.183 176.300 -0.032 0.000 0.920 170 R CA 0.005 56.107 56.100 0.003 0.000 1.046 170 R CB 0.002 30.297 30.300 -0.009 0.000 0.984 170 R HN 0.169 nan 8.270 nan 0.000 0.493 171 Q N 1.091 120.853 119.800 -0.063 0.000 2.261 171 Q HA 0.183 4.525 4.340 0.003 0.000 0.252 171 Q C -0.989 174.882 176.000 -0.215 0.000 0.915 171 Q CA -0.139 55.515 55.803 -0.249 0.000 0.915 171 Q CB 1.523 29.934 28.738 -0.545 0.000 1.204 171 Q HN -0.132 nan 8.270 nan 0.000 0.421 172 V N 5.689 125.479 119.914 -0.206 0.000 2.432 172 V HA 0.374 4.496 4.120 0.003 0.000 0.275 172 V C -0.564 175.439 176.094 -0.152 0.000 1.043 172 V CA -0.320 61.935 62.300 -0.075 0.000 0.925 172 V CB 0.248 32.053 31.823 -0.031 0.000 0.985 172 V HN 0.655 nan 8.190 nan 0.000 0.466 173 F N 2.978 122.967 119.950 0.065 0.000 2.427 173 F HA 0.464 4.992 4.527 0.003 0.000 0.346 173 F C 1.066 176.911 175.800 0.075 0.000 1.120 173 F CA -0.555 57.492 58.000 0.080 0.000 1.033 173 F CB 1.758 40.830 39.000 0.121 0.000 1.126 173 F HN 0.602 nan 8.300 nan 0.000 0.462 174 T N -0.086 114.584 114.554 0.193 0.000 2.766 174 T HA 0.256 4.608 4.350 0.003 0.000 0.295 174 T C 1.335 176.137 174.700 0.172 0.000 1.024 174 T CA -0.544 61.629 62.100 0.121 0.000 1.018 174 T CB 0.947 69.852 68.868 0.060 0.000 1.002 174 T HN 0.685 nan 8.240 nan 0.000 0.532 175 R N 0.293 120.860 120.500 0.111 0.000 2.092 175 R HA -0.035 4.307 4.340 0.003 0.000 0.231 175 R C 2.127 178.458 176.300 0.052 0.000 1.119 175 R CA 1.540 57.705 56.100 0.108 0.000 0.970 175 R CB -0.282 30.056 30.300 0.063 0.000 0.864 175 R HN 0.681 nan 8.270 nan 0.000 0.440 176 D N 0.225 120.641 120.400 0.027 0.000 2.117 176 D HA -0.131 4.511 4.640 0.003 0.000 0.197 176 D C 1.951 178.293 176.300 0.070 0.000 0.987 176 D CA 1.129 55.135 54.000 0.009 0.000 0.829 176 D CB -0.124 40.676 40.800 0.000 0.000 0.961 176 D HN 0.017 nan 8.370 nan 0.000 0.460 177 V N 1.221 121.206 119.914 0.118 0.000 2.295 177 V HA -0.216 3.906 4.120 0.003 0.000 0.246 177 V C 2.695 178.930 176.094 0.234 0.000 1.049 177 V CA 1.117 63.524 62.300 0.178 0.000 1.024 177 V CB -0.423 31.525 31.823 0.209 0.000 0.648 177 V HN 0.173 nan 8.190 nan 0.000 0.447 178 L N -0.982 120.393 121.223 0.252 0.000 2.017 178 L HA -0.211 4.131 4.340 0.003 0.000 0.208 178 L C 2.430 179.516 176.870 0.359 0.000 1.073 178 L CA 1.503 56.498 54.840 0.259 0.000 0.745 178 L CB -0.501 41.715 42.059 0.260 0.000 0.894 178 L HN 0.295 nan 8.230 nan 0.000 0.432 179 L N -0.296 121.066 121.223 0.232 0.000 2.013 179 L HA -0.305 4.037 4.340 0.003 0.000 0.212 179 L C 2.671 179.758 176.870 0.362 0.000 1.073 179 L CA 1.859 56.825 54.840 0.210 0.000 0.753 179 L CB -0.399 41.569 42.059 -0.152 0.000 0.890 179 L HN 0.378 nan 8.230 nan 0.000 0.432 180 E N -0.532 119.812 120.200 0.239 0.000 2.072 180 E HA -0.286 4.066 4.350 0.003 0.000 0.191 180 E C 2.184 178.915 176.600 0.218 0.000 0.985 180 E CA 1.273 57.813 56.400 0.234 0.000 0.801 180 E CB 0.010 29.806 29.700 0.160 0.000 0.750 180 E HN 0.444 nan 8.360 nan 0.000 0.452 181 Q N -0.158 119.766 119.800 0.205 0.000 2.049 181 Q HA -0.096 4.246 4.340 0.003 0.000 0.198 181 Q C 2.034 178.099 176.000 0.108 0.000 0.971 181 Q CA 1.557 57.450 55.803 0.150 0.000 0.833 181 Q CB 0.346 29.176 28.738 0.154 0.000 0.896 181 Q HN 0.245 nan 8.270 nan 0.000 0.434 182 V N -0.913 119.084 119.914 0.140 0.000 2.575 182 V HA -0.077 4.045 4.120 0.003 0.000 0.242 182 V C 1.807 177.854 176.094 -0.078 0.000 1.045 182 V CA 0.856 63.127 62.300 -0.048 0.000 1.065 182 V CB -0.413 31.276 31.823 -0.224 0.000 0.717 182 V HN 0.504 nan 8.190 nan 0.000 0.467 183 W N 0.102 121.440 121.300 0.062 0.000 2.523 183 W HA 0.249 4.913 4.660 0.007 0.000 0.278 183 W C 1.780 178.321 176.519 0.037 0.000 1.236 183 W CA 1.115 58.514 57.345 0.089 0.000 1.306 183 W CB 0.093 29.707 29.460 0.256 0.000 1.101 183 W HN 0.492 nan 8.180 nan 0.000 0.577 184 G N -0.687 108.287 108.800 0.289 0.000 2.144 184 G HA2 -0.285 3.677 3.960 0.003 0.000 0.218 184 G HA3 -0.285 3.677 3.960 0.003 0.000 0.218 184 G C -0.358 174.593 174.900 0.085 0.000 0.988 184 G CA -0.458 44.716 45.100 0.124 0.000 0.659 184 G HN 0.124 nan 8.290 nan 0.000 0.522 185 Y N 1.023 121.379 120.300 0.094 0.000 2.511 185 Y HA 0.489 5.041 4.550 0.003 0.000 0.332 185 Y C 1.435 177.358 175.900 0.039 0.000 1.177 185 Y CA 0.135 58.263 58.100 0.045 0.000 1.422 185 Y CB 0.483 38.955 38.460 0.019 0.000 1.271 185 Y HN 0.374 nan 8.280 nan 0.000 0.550 190 D N 2.239 122.426 120.400 -0.356 0.000 2.393 190 D HA 0.363 5.005 4.640 0.003 0.000 0.232 190 D C 1.380 177.530 176.300 -0.249 0.000 1.192 190 D CA 0.911 54.791 54.000 -0.201 0.000 0.882 190 D CB 1.170 41.940 40.800 -0.050 0.000 1.038 190 D HN 0.405 nan 8.370 nan 0.000 0.499 191 T N 1.249 115.692 114.554 -0.185 0.000 3.113 191 T HA -0.055 4.297 4.350 0.003 0.000 0.263 191 T C 1.595 176.214 174.700 -0.135 0.000 1.143 191 T CA 0.373 62.362 62.100 -0.184 0.000 1.090 191 T CB -0.003 68.803 68.868 -0.104 0.000 0.922 191 T HN 0.284 nan 8.240 nan 0.000 0.521 192 R N 0.620 121.066 120.500 -0.090 0.000 2.189 192 R HA 0.238 4.580 4.340 0.003 0.000 0.223 192 R C 2.239 178.496 176.300 -0.072 0.000 1.092 192 R CA 0.634 56.704 56.100 -0.050 0.000 0.989 192 R CB -0.763 29.526 30.300 -0.018 0.000 0.876 192 R HN 0.341 nan 8.270 nan 0.000 0.457 193 L N 0.059 121.195 121.223 -0.144 0.000 2.042 193 L HA -0.235 4.107 4.340 0.003 0.000 0.210 193 L C 2.130 178.884 176.870 -0.194 0.000 1.076 193 L CA 1.267 56.004 54.840 -0.172 0.000 0.749 193 L CB -0.407 41.330 42.059 -0.538 0.000 0.893 193 L HN 0.073 nan 8.230 nan 0.000 0.432 194 V N -0.161 119.532 119.914 -0.369 0.000 2.307 194 V HA -0.266 3.856 4.120 0.003 0.000 0.245 194 V C 2.215 178.321 176.094 0.020 0.000 1.045 194 V CA 1.834 64.023 62.300 -0.185 0.000 1.024 194 V CB -0.739 31.014 31.823 -0.118 0.000 0.651 194 V HN 0.496 nan 8.190 nan 0.000 0.449 195 N N 0.449 119.169 118.700 0.034 0.000 2.061 195 N HA -0.161 4.581 4.740 0.003 0.000 0.193 195 N C 1.848 177.359 175.510 0.002 0.000 1.030 195 N CA 1.628 54.719 53.050 0.069 0.000 0.856 195 N CB -0.632 37.900 38.487 0.074 0.000 1.023 195 N HN 0.361 nan 8.380 nan 0.000 0.424 196 V N 1.573 121.464 119.914 -0.039 0.000 2.287 196 V HA -0.209 3.913 4.120 0.003 0.000 0.248 196 V C 2.103 178.086 176.094 -0.186 0.000 1.053 196 V CA 1.577 63.794 62.300 -0.139 0.000 1.027 196 V CB -0.569 31.113 31.823 -0.235 0.000 0.646 196 V HN 0.415 nan 8.190 nan 0.000 0.447 197 H N -1.123 118.010 119.070 0.105 0.000 2.470 197 H HA 0.051 4.609 4.556 0.004 0.000 0.289 197 H C 2.353 177.707 175.328 0.044 0.000 1.033 197 H CA 1.296 57.426 56.048 0.138 0.000 1.331 197 H CB 0.008 29.973 29.762 0.338 0.000 1.414 197 H HN 0.293 nan 8.280 nan 0.000 0.545 198 V N 1.330 121.277 119.914 0.055 0.000 2.287 198 V HA -0.301 3.821 4.120 0.003 0.000 0.248 198 V C 2.682 178.728 176.094 -0.079 0.000 1.053 198 V CA 2.211 64.430 62.300 -0.134 0.000 1.027 198 V CB -0.527 31.017 31.823 -0.465 0.000 0.646 198 V HN 0.420 nan 8.190 nan 0.000 0.447 199 Q N -0.176 119.595 119.800 -0.048 0.000 2.084 199 Q HA -0.227 4.115 4.340 0.003 0.000 0.202 199 Q C 2.438 178.430 176.000 -0.013 0.000 0.978 199 Q CA 1.696 57.484 55.803 -0.025 0.000 0.844 199 Q CB -0.068 28.659 28.738 -0.019 0.000 0.898 199 Q HN 0.566 nan 8.270 nan 0.000 0.426 200 R N -0.061 120.435 120.500 -0.007 0.000 2.092 200 R HA -0.134 4.208 4.340 0.003 0.000 0.231 200 R C 2.395 178.715 176.300 0.034 0.000 1.119 200 R CA 1.166 57.278 56.100 0.020 0.000 0.970 200 R CB -0.327 30.002 30.300 0.049 0.000 0.864 200 R HN 0.271 nan 8.270 nan 0.000 0.440 201 L N 1.185 122.428 121.223 0.033 0.000 2.027 201 L HA -0.127 4.215 4.340 0.003 0.000 0.206 201 L C 2.076 178.944 176.870 -0.003 0.000 1.074 201 L CA 1.714 56.562 54.840 0.013 0.000 0.745 201 L CB -0.291 41.761 42.059 -0.012 0.000 0.898 201 L HN -0.036 nan 8.230 nan 0.000 0.433 202 R N -0.448 120.044 120.500 -0.014 0.000 2.081 202 R HA -0.093 4.249 4.340 0.003 0.000 0.235 202 R C 2.249 178.550 176.300 0.002 0.000 1.131 202 R CA 1.255 57.350 56.100 -0.009 0.000 0.960 202 R CB -0.696 29.600 30.300 -0.008 0.000 0.856 202 R HN 0.532 nan 8.270 nan 0.000 0.436 203 A N 1.249 124.072 122.820 0.005 0.000 2.024 203 A HA -0.219 4.104 4.320 0.003 0.000 0.220 203 A C 1.835 179.426 177.584 0.011 0.000 1.164 203 A CA 1.545 53.587 52.037 0.008 0.000 0.643 203 A CB -0.183 18.822 19.000 0.009 0.000 0.806 203 A HN 0.234 nan 8.150 nan 0.000 0.451 204 K N -0.920 119.488 120.400 0.013 0.000 2.202 204 K HA 0.042 4.364 4.320 0.003 0.000 0.201 204 K C 1.636 178.243 176.600 0.012 0.000 1.051 204 K CA 1.165 57.462 56.287 0.016 0.000 0.977 204 K CB 0.111 32.626 32.500 0.025 0.000 0.792 204 K HN 0.463 nan 8.250 nan 0.000 0.469 205 V N -1.215 118.702 119.914 0.006 0.000 3.590 205 V HA 0.128 4.250 4.120 0.003 0.000 0.265 205 V C 0.145 176.240 176.094 0.002 0.000 1.239 205 V CA -0.015 62.286 62.300 0.001 0.000 1.117 205 V CB -0.003 31.813 31.823 -0.011 0.000 0.818 205 V HN -0.021 nan 8.190 nan 0.000 0.451 206 E N 1.268 121.470 120.200 0.004 0.000 2.283 206 E HA 0.300 4.652 4.350 0.003 0.000 0.278 206 E C 0.307 176.912 176.600 0.008 0.000 1.027 206 E CA -0.254 56.150 56.400 0.007 0.000 0.843 206 E CB 2.061 31.767 29.700 0.009 0.000 1.062 206 E HN 0.361 nan 8.360 nan 0.000 0.401 207 K N 0.928 121.334 120.400 0.008 0.000 2.032 207 K HA -0.161 4.161 4.320 0.003 0.000 0.209 207 K C 0.511 177.117 176.600 0.009 0.000 1.048 207 K CA 1.299 57.591 56.287 0.009 0.000 0.927 207 K CB 0.144 32.649 32.500 0.008 0.000 0.712 207 K HN 0.297 nan 8.250 nan 0.000 0.441 208 D N -0.809 119.598 120.400 0.011 0.000 2.440 208 D HA 0.164 4.806 4.640 0.003 0.000 0.252 208 D C -2.326 173.983 176.300 0.014 0.000 1.180 208 D CA -2.539 51.468 54.000 0.011 0.000 0.894 208 D CB 1.581 42.387 40.800 0.011 0.000 1.111 208 D HN -0.226 nan 8.370 nan 0.000 0.544 209 P HA -0.083 nan 4.420 nan 0.000 0.223 209 P C 0.885 178.197 177.300 0.020 0.000 1.144 209 P CA 0.701 63.810 63.100 0.015 0.000 0.783 209 P CB 0.488 32.195 31.700 0.012 0.000 0.771 210 E N -0.824 119.387 120.200 0.018 0.000 2.216 210 E HA 0.008 4.360 4.350 0.003 0.000 0.192 210 E C 0.332 176.946 176.600 0.023 0.000 0.988 210 E CA 0.827 57.239 56.400 0.020 0.000 0.834 210 E CB -0.389 29.321 29.700 0.015 0.000 0.772 210 E HN 0.373 nan 8.360 nan 0.000 0.479 211 N N 1.615 120.327 118.700 0.021 0.000 2.841 211 N HA 0.231 4.973 4.740 0.003 0.000 0.257 211 N C -2.692 172.833 175.510 0.025 0.000 1.396 211 N CA -1.174 51.889 53.050 0.023 0.000 0.823 211 N CB 1.536 40.034 38.487 0.018 0.000 1.162 211 N HN -0.072 nan 8.380 nan 0.000 0.503 212 P HA 0.069 nan 4.420 nan 0.000 0.268 212 P C 1.060 178.378 177.300 0.031 0.000 1.204 212 P CA 0.087 63.206 63.100 0.033 0.000 0.768 212 P CB 0.872 32.601 31.700 0.049 0.000 0.842 213 T N -1.962 112.607 114.554 0.025 0.000 2.959 213 T HA 0.087 4.439 4.350 0.003 0.000 0.254 213 T C 1.187 175.900 174.700 0.022 0.000 1.003 213 T CA 0.265 62.379 62.100 0.023 0.000 0.950 213 T CB -0.386 68.492 68.868 0.017 0.000 1.090 213 T HN 0.034 nan 8.240 nan 0.000 0.503 214 V N 1.210 121.135 119.914 0.018 0.000 2.492 214 V HA 0.300 4.422 4.120 0.003 0.000 0.241 214 V C 0.867 176.970 176.094 0.016 0.000 1.041 214 V CA 0.382 62.687 62.300 0.009 0.000 1.057 214 V CB 0.289 32.109 31.823 -0.005 0.000 0.711 214 V HN 0.376 nan 8.190 nan 0.000 0.468 215 V N 2.680 122.607 119.914 0.021 0.000 2.378 215 V HA 0.436 4.558 4.120 0.003 0.000 0.288 215 V C -0.521 175.630 176.094 0.096 0.000 1.016 215 V CA -0.344 61.978 62.300 0.038 0.000 0.840 215 V CB 1.397 33.209 31.823 -0.019 0.000 0.994 215 V HN 0.207 nan 8.190 nan 0.000 0.431 216 L N 3.634 124.942 121.223 0.142 0.000 2.309 216 L HA 0.545 4.887 4.340 0.003 0.000 0.282 216 L C 0.465 177.483 176.870 0.246 0.000 1.036 216 L CA -0.397 54.536 54.840 0.154 0.000 0.806 216 L CB 1.834 43.955 42.059 0.102 0.000 1.220 216 L HN 0.498 nan 8.230 nan 0.000 0.429 217 T N 2.247 116.918 114.554 0.195 0.000 2.794 217 T HA 0.255 4.607 4.350 0.003 0.000 0.296 217 T C 0.078 174.771 174.700 -0.011 0.000 0.949 217 T CA -0.304 61.838 62.100 0.069 0.000 1.101 217 T CB 1.096 69.993 68.868 0.048 0.000 0.905 217 T HN 0.226 nan 8.240 nan 0.000 0.516 218 V N 5.974 125.838 119.914 -0.083 0.000 2.304 218 V HA 0.267 4.389 4.120 0.003 0.000 0.269 218 V C 0.906 176.939 176.094 -0.102 0.000 1.036 218 V CA -0.826 61.438 62.300 -0.061 0.000 0.840 218 V CB 0.314 32.114 31.823 -0.037 0.000 1.036 218 V HN 0.750 nan 8.190 nan 0.000 0.466 219 R N 3.065 123.522 120.500 -0.071 0.000 2.585 219 R HA 0.258 4.600 4.340 0.003 0.000 0.275 219 R C 1.474 177.732 176.300 -0.071 0.000 1.018 219 R CA 1.044 57.100 56.100 -0.073 0.000 1.072 219 R CB 0.242 30.516 30.300 -0.043 0.000 0.953 219 R HN 1.089 nan 8.270 nan 0.000 0.419 220 G N 0.865 109.618 108.800 -0.078 0.000 2.253 220 G HA2 -0.353 3.609 3.960 0.003 0.000 0.251 220 G HA3 -0.353 3.609 3.960 0.003 0.000 0.251 220 G C 0.557 175.417 174.900 -0.067 0.000 0.998 220 G CA 0.604 45.668 45.100 -0.061 0.000 0.621 220 G HN 0.594 nan 8.290 nan 0.000 0.524 221 V N -3.555 116.306 119.914 -0.089 0.000 3.102 221 V HA 0.821 4.943 4.120 0.003 0.000 0.225 221 V C 1.304 177.340 176.094 -0.098 0.000 1.301 221 V CA 1.667 63.923 62.300 -0.073 0.000 1.308 221 V CB 0.561 32.352 31.823 -0.053 0.000 1.129 221 V HN 2.105 nan 8.190 nan 0.000 0.502 222 G N -0.699 107.994 108.800 -0.178 0.000 2.566 222 G HA2 0.360 4.322 3.960 0.003 0.000 0.138 222 G HA3 0.360 4.322 3.960 0.003 0.000 0.138 222 G C -1.902 172.750 174.900 -0.414 0.000 1.133 222 G CA -0.145 44.802 45.100 -0.255 0.000 1.037 222 G HN 0.414 nan 8.290 nan 0.000 0.491 223 Y N 0.727 121.106 120.300 0.131 0.000 2.576 223 Y HA 0.714 5.266 4.550 0.004 0.000 0.346 223 Y C 0.313 176.329 175.900 0.194 0.000 1.018 223 Y CA -0.597 57.579 58.100 0.127 0.000 1.050 223 Y CB 2.786 41.308 38.460 0.103 0.000 1.280 223 Y HN 0.827 nan 8.280 nan 0.000 0.474 224 K N 0.141 120.735 120.400 0.323 0.000 2.579 224 K HA 0.899 5.221 4.320 0.003 0.000 0.284 224 K C -1.632 175.081 176.600 0.189 0.000 0.990 224 K CA -1.234 55.222 56.287 0.281 0.000 0.880 224 K CB 1.609 34.216 32.500 0.179 0.000 1.488 224 K HN 0.672 nan 8.250 nan 0.000 0.425 225 A N 1.004 123.922 122.820 0.163 0.000 2.498 225 A HA 0.454 4.776 4.320 0.003 0.000 0.239 225 A C 0.642 178.268 177.584 0.071 0.000 1.068 225 A CA 0.472 52.565 52.037 0.093 0.000 0.766 225 A CB -0.332 18.716 19.000 0.080 0.000 1.003 225 A HN 0.792 nan 8.150 nan 0.000 0.497 226 G N 1.195 110.025 108.800 0.049 0.000 2.636 226 G HA2 0.463 4.425 3.960 0.003 0.000 0.246 226 G HA3 0.463 4.425 3.960 0.003 0.000 0.246 226 G C -2.719 172.199 174.900 0.030 0.000 1.216 226 G CA -1.047 44.076 45.100 0.039 0.000 0.854 226 G HN 0.552 nan 8.290 nan 0.000 0.572 227 P HA 0.220 nan 4.420 nan 0.000 0.269 227 P C -2.103 175.206 177.300 0.015 0.000 1.252 227 P CA -0.689 62.423 63.100 0.020 0.000 0.780 227 P CB 0.788 32.498 31.700 0.018 0.000 0.829 228 P HA 0.000 nan 4.420 nan 0.000 0.216 228 P CA 0.000 63.105 63.100 0.008 0.000 0.800 228 P CB 0.000 31.704 31.700 0.007 0.000 0.726