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 2ozv_1_B DATA FIRST_RESID 32 DATA SEQUENCE DAXLLASLVA DDRACRIADL GAGAGAAGXA VAARLEKAEV TLYERSQEXA DATA SEQUENCE EFARRSLELP DNAAFSARIE VLEADVTLRA KARVEAGLPD EHFHHVIXNP DATA SEQUENCE PYXXXXXXXX XXXXXXXXXX XXXGLFEDWI RTASAIXVSG GQLSLISRPQ DATA SEQUENCE SVAEIIAACG SRFGGLEITL IHPRPGEDAV RXLVTAIKGS RARLTFRAPL DATA SEQUENCE IXHETGSHAF TPFVDDLNNG RAAYARNVRA 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 32 D HA 0.000 nan 4.640 nan 0.000 0.175 32 D C 0.000 176.307 176.300 0.011 0.000 2.045 32 D CA 0.000 54.013 54.000 0.021 0.000 0.868 32 D CB 0.000 40.827 40.800 0.044 0.000 0.688 36 L N 1.796 123.019 121.223 -0.001 0.000 1.989 36 L HA -0.035 4.797 4.340 0.819 0.000 0.211 36 L C 2.528 179.394 176.870 -0.006 0.000 1.071 36 L CA 2.646 57.495 54.840 0.015 0.000 0.749 36 L CB -0.569 41.505 42.059 0.025 0.000 0.890 36 L HN 0.276 nan 8.230 nan 0.000 0.431 37 A N -0.864 121.937 122.820 -0.032 0.000 1.978 37 A HA -0.234 4.578 4.320 0.819 0.000 0.220 37 A C 2.456 180.002 177.584 -0.064 0.000 1.170 37 A CA 2.033 54.035 52.037 -0.060 0.000 0.636 37 A CB -1.188 17.762 19.000 -0.083 0.000 0.810 37 A HN 0.709 nan 8.150 nan 0.000 0.448 38 S N -0.146 115.525 115.700 -0.047 0.000 2.474 38 S HA -0.024 4.938 4.470 0.819 0.000 0.235 38 S C 1.648 176.259 174.600 0.018 0.000 0.997 38 S CA 1.174 59.356 58.200 -0.031 0.000 0.949 38 S CB -0.673 62.499 63.200 -0.047 0.000 0.766 38 S HN 0.485 nan 8.310 nan 0.000 0.517 39 L N 1.298 122.533 121.223 0.021 0.000 2.376 39 L HA 0.123 4.955 4.340 0.819 0.000 0.219 39 L C 0.326 177.172 176.870 -0.039 0.000 1.133 39 L CA 0.180 55.024 54.840 0.007 0.000 0.816 39 L CB -0.367 41.703 42.059 0.018 0.000 0.933 39 L HN 0.214 nan 8.230 nan 0.000 0.449 40 V N 1.547 121.402 119.914 -0.099 0.000 2.338 40 V HA 0.249 4.861 4.120 0.819 0.000 0.255 40 V C 0.629 176.627 176.094 -0.159 0.000 1.082 40 V CA -0.136 62.019 62.300 -0.241 0.000 0.951 40 V CB 0.388 31.979 31.823 -0.388 0.000 1.102 40 V HN 0.229 nan 8.190 nan 0.000 0.489 41 A N 4.049 126.826 122.820 -0.072 0.000 2.838 41 A HA 0.619 5.430 4.320 0.819 0.000 0.337 41 A C -0.268 177.319 177.584 0.005 0.000 1.383 41 A CA -0.270 51.753 52.037 -0.024 0.000 0.985 41 A CB -0.003 18.998 19.000 0.001 0.000 1.157 41 A HN 0.669 nan 8.150 nan 0.000 0.497 42 D N 1.706 122.094 120.400 -0.020 0.000 2.891 42 D HA 0.203 5.334 4.640 0.819 0.000 0.224 42 D C -0.680 175.614 176.300 -0.010 0.000 1.321 42 D CA -0.267 53.746 54.000 0.023 0.000 0.929 42 D CB 1.709 42.574 40.800 0.109 0.000 1.551 42 D HN 0.393 nan 8.370 nan 0.000 0.574 43 D N 1.956 122.352 120.400 -0.006 0.000 2.363 43 D HA 0.074 5.206 4.640 0.819 0.000 0.214 43 D C 0.295 176.583 176.300 -0.021 0.000 1.093 43 D CA -0.063 53.929 54.000 -0.014 0.000 0.837 43 D CB 0.240 41.036 40.800 -0.008 0.000 0.948 43 D HN 0.155 nan 8.370 nan 0.000 0.507 44 R N 0.363 120.843 120.500 -0.032 0.000 2.546 44 R HA 0.640 5.472 4.340 0.819 0.000 0.266 44 R C 0.199 176.465 176.300 -0.057 0.000 1.086 44 R CA -0.678 55.388 56.100 -0.056 0.000 1.160 44 R CB 0.619 30.855 30.300 -0.106 0.000 1.138 44 R HN 0.041 nan 8.270 nan 0.000 0.567 45 A N 0.958 123.745 122.820 -0.056 0.000 2.524 45 A HA 0.273 5.085 4.320 0.819 0.000 0.250 45 A C 0.185 177.708 177.584 -0.101 0.000 1.078 45 A CA -0.252 51.761 52.037 -0.041 0.000 0.761 45 A CB -0.642 18.346 19.000 -0.019 0.000 1.012 45 A HN 0.856 nan 8.150 nan 0.000 0.500 46 C N 1.300 120.580 119.300 -0.034 0.000 3.241 46 C HA 0.860 5.811 4.460 0.819 0.000 0.312 46 C C -0.572 174.562 174.990 0.241 0.000 1.350 46 C CA -1.219 57.790 59.018 -0.015 0.000 1.415 46 C CB 1.299 29.035 27.740 -0.007 0.000 1.770 46 C HN 0.900 nan 8.230 nan 0.000 0.466 47 R N 1.026 121.847 120.500 0.535 0.000 2.387 47 R HA 0.796 5.628 4.340 0.819 0.000 0.314 47 R C -1.322 175.297 176.300 0.533 0.000 0.958 47 R CA -0.399 55.932 56.100 0.385 0.000 0.846 47 R CB 1.560 31.910 30.300 0.083 0.000 1.147 47 R HN 0.734 nan 8.270 nan 0.000 0.447 48 I N 1.834 122.673 120.570 0.448 0.000 2.465 48 I HA 0.418 5.080 4.170 0.819 0.000 0.291 48 I C -0.301 175.854 176.117 0.063 0.000 1.014 48 I CA -0.689 60.785 61.300 0.289 0.000 1.093 48 I CB 2.189 40.275 38.000 0.144 0.000 1.267 48 I HN 0.601 nan 8.210 nan 0.000 0.431 49 A N 3.984 126.610 122.820 -0.323 0.000 2.292 49 A HA 0.545 5.357 4.320 0.819 0.000 0.319 49 A C -0.930 176.549 177.584 -0.176 0.000 1.206 49 A CA -0.405 51.310 52.037 -0.538 0.000 0.835 49 A CB 0.762 19.050 19.000 -1.187 0.000 1.164 49 A HN 0.655 nan 8.150 nan 0.000 0.505 50 D N 2.908 123.268 120.400 -0.066 0.000 2.427 50 D HA 0.340 5.471 4.640 0.819 0.000 0.226 50 D C 0.570 176.886 176.300 0.027 0.000 1.076 50 D CA -0.287 53.708 54.000 -0.009 0.000 0.849 50 D CB 0.843 41.642 40.800 -0.002 0.000 1.052 50 D HN 0.413 nan 8.370 nan 0.000 0.515 51 L N 2.857 124.062 121.223 -0.030 0.000 2.492 51 L HA 0.251 5.082 4.340 0.819 0.000 0.223 51 L C 1.543 178.283 176.870 -0.217 0.000 1.132 51 L CA 0.502 55.216 54.840 -0.210 0.000 0.850 51 L CB -0.563 41.246 42.059 -0.417 0.000 0.966 51 L HN 0.686 nan 8.230 nan 0.000 0.454 52 G N -0.432 108.397 108.800 0.049 0.000 2.408 52 G HA2 -0.027 4.425 3.960 0.819 0.000 0.204 52 G HA3 -0.027 4.425 3.960 0.819 0.000 0.204 52 G C -0.116 174.999 174.900 0.359 0.000 1.186 52 G CA -0.408 44.795 45.100 0.171 0.000 1.139 52 G HN 0.420 nan 8.290 nan 0.000 0.563 53 A N -0.463 122.619 122.820 0.438 0.000 2.412 53 A HA 0.534 5.346 4.320 0.819 0.000 0.275 53 A C 2.191 179.853 177.584 0.130 0.000 1.184 53 A CA 2.825 54.985 52.037 0.206 0.000 1.268 53 A CB -1.105 17.955 19.000 0.099 0.000 0.838 53 A HN 3.119 nan 8.150 nan 0.000 0.375 54 G N -0.133 108.728 108.800 0.102 0.000 2.331 54 G HA2 0.519 4.970 3.960 0.819 0.000 0.479 54 G HA3 0.519 4.970 3.960 0.819 0.000 0.479 54 G C 0.102 175.067 174.900 0.109 0.000 1.262 54 G CA 0.395 45.549 45.100 0.090 0.000 1.029 54 G HN 2.386 nan 8.290 nan 0.000 0.487 55 A N -0.630 122.276 122.820 0.145 0.000 2.793 55 A HA 0.705 5.516 4.320 0.819 0.000 0.301 55 A C 1.722 179.397 177.584 0.152 0.000 1.172 55 A CA 1.379 53.546 52.037 0.215 0.000 0.973 55 A CB -0.697 18.550 19.000 0.412 0.000 1.164 55 A HN 2.893 nan 8.150 nan 0.000 0.542 56 G N -1.353 107.510 108.800 0.105 0.000 2.148 56 G HA2 -0.131 4.321 3.960 0.819 0.000 0.254 56 G HA3 -0.131 4.321 3.960 0.819 0.000 0.254 56 G C 1.208 176.148 174.900 0.066 0.000 0.981 56 G CA 0.861 46.005 45.100 0.073 0.000 0.670 56 G HN 1.534 nan 8.290 nan 0.000 0.528 57 A N -0.028 122.836 122.820 0.073 0.000 1.940 57 A HA 0.273 5.085 4.320 0.819 0.000 0.219 57 A C 2.826 180.419 177.584 0.014 0.000 1.176 57 A CA 2.846 54.916 52.037 0.054 0.000 0.631 57 A CB -0.813 18.224 19.000 0.061 0.000 0.814 57 A HN 1.847 nan 8.150 nan 0.000 0.446 58 A N -0.185 122.644 122.820 0.016 0.000 1.855 58 A HA 0.334 5.146 4.320 0.819 0.000 0.215 58 A C 1.833 179.394 177.584 -0.037 0.000 1.191 58 A CA 1.288 53.319 52.037 -0.010 0.000 0.613 58 A CB -1.523 17.484 19.000 0.011 0.000 0.829 58 A HN 0.902 nan 8.150 nan 0.000 0.442 62 V N 1.237 121.029 119.914 -0.204 0.000 2.261 62 V HA -0.176 4.435 4.120 0.819 0.000 0.246 62 V C 3.027 178.994 176.094 -0.211 0.000 1.047 62 V CA 2.675 64.870 62.300 -0.175 0.000 1.015 62 V CB -1.115 30.631 31.823 -0.129 0.000 0.642 62 V HN 0.727 nan 8.190 nan 0.000 0.446 63 A N -0.102 122.558 122.820 -0.265 0.000 1.933 63 A HA -0.098 4.713 4.320 0.819 0.000 0.218 63 A C 2.407 179.769 177.584 -0.370 0.000 1.175 63 A CA 2.016 53.905 52.037 -0.247 0.000 0.628 63 A CB -0.743 18.171 19.000 -0.143 0.000 0.814 63 A HN 0.582 nan 8.150 nan 0.000 0.444 64 A N -0.397 121.983 122.820 -0.734 0.000 1.933 64 A HA -0.161 4.651 4.320 0.819 0.000 0.218 64 A C 2.257 179.713 177.584 -0.212 0.000 1.175 64 A CA 1.784 53.472 52.037 -0.581 0.000 0.628 64 A CB -0.400 18.208 19.000 -0.654 0.000 0.814 64 A HN 0.566 nan 8.150 nan 0.000 0.444 65 R N -1.054 119.328 120.500 -0.196 0.000 2.100 65 R HA 0.197 5.029 4.340 0.819 0.000 0.220 65 R C -0.205 176.047 176.300 -0.080 0.000 1.091 65 R CA 0.392 56.424 56.100 -0.114 0.000 0.986 65 R CB -0.077 30.154 30.300 -0.115 0.000 0.888 65 R HN 0.417 nan 8.270 nan 0.000 0.444 66 L N 1.857 123.026 121.223 -0.089 0.000 2.297 66 L HA 0.251 5.083 4.340 0.819 0.000 0.277 66 L C 0.441 177.292 176.870 -0.031 0.000 1.040 66 L CA -0.298 54.507 54.840 -0.058 0.000 0.867 66 L CB 1.760 43.776 42.059 -0.072 0.000 1.244 66 L HN 0.200 nan 8.230 nan 0.000 0.433 67 E N 1.415 121.608 120.200 -0.011 0.000 2.204 67 E HA -0.168 4.674 4.350 0.819 0.000 0.195 67 E C 1.097 177.708 176.600 0.018 0.000 0.990 67 E CA 1.128 57.536 56.400 0.013 0.000 0.821 67 E CB 0.250 29.961 29.700 0.018 0.000 0.750 67 E HN 0.497 nan 8.360 nan 0.000 0.477 68 K N 0.133 120.536 120.400 0.006 0.000 2.404 68 K HA 0.183 4.994 4.320 0.819 0.000 0.194 68 K C 0.257 176.867 176.600 0.017 0.000 1.023 68 K CA -0.209 56.083 56.287 0.009 0.000 1.094 68 K CB 0.793 33.291 32.500 -0.003 0.000 0.841 68 K HN -0.040 nan 8.250 nan 0.000 0.523 69 A N 2.002 124.830 122.820 0.015 0.000 2.388 69 A HA 0.147 4.959 4.320 0.819 0.000 0.257 69 A C -0.648 176.971 177.584 0.059 0.000 1.095 69 A CA -0.222 51.833 52.037 0.031 0.000 0.791 69 A CB 0.221 19.221 19.000 -0.000 0.000 1.029 69 A HN 0.177 nan 8.150 nan 0.000 0.489 70 E N 1.213 121.470 120.200 0.094 0.000 2.092 70 E HA 0.464 5.306 4.350 0.819 0.000 0.271 70 E C -1.174 175.514 176.600 0.146 0.000 0.919 70 E CA -0.406 56.061 56.400 0.113 0.000 0.760 70 E CB 1.787 31.558 29.700 0.119 0.000 1.106 70 E HN 0.365 nan 8.360 nan 0.000 0.408 71 V N 3.029 123.011 119.914 0.115 0.000 2.513 71 V HA 0.383 4.994 4.120 0.819 0.000 0.299 71 V C -0.057 176.084 176.094 0.079 0.000 1.035 71 V CA -0.633 61.727 62.300 0.100 0.000 0.889 71 V CB 2.015 33.867 31.823 0.049 0.000 0.988 71 V HN 0.660 nan 8.190 nan 0.000 0.440 72 T N 5.798 120.386 114.554 0.058 0.000 2.786 72 T HA 0.525 5.367 4.350 0.819 0.000 0.283 72 T C -0.638 173.909 174.700 -0.254 0.000 0.992 72 T CA -0.259 61.783 62.100 -0.098 0.000 0.954 72 T CB 1.231 70.085 68.868 -0.024 0.000 0.934 72 T HN 0.397 nan 8.240 nan 0.000 0.440 73 L N 4.637 125.702 121.223 -0.264 0.000 2.264 73 L HA 0.517 5.349 4.340 0.819 0.000 0.289 73 L C -1.426 175.248 176.870 -0.326 0.000 1.044 73 L CA -0.459 54.264 54.840 -0.195 0.000 0.807 73 L CB 0.182 42.194 42.059 -0.078 0.000 1.192 73 L HN 0.568 nan 8.230 nan 0.000 0.425 74 Y N 3.842 124.094 120.300 -0.080 0.000 2.330 74 Y HA 0.567 5.608 4.550 0.819 0.000 0.336 74 Y C 0.045 175.892 175.900 -0.090 0.000 1.036 74 Y CA -0.566 57.475 58.100 -0.097 0.000 1.125 74 Y CB 1.360 39.719 38.460 -0.168 0.000 1.194 74 Y HN 0.470 nan 8.280 nan 0.000 0.469 75 E N 2.235 122.487 120.200 0.087 0.000 2.248 75 E HA 0.301 5.142 4.350 0.819 0.000 0.267 75 E C 0.364 176.988 176.600 0.040 0.000 0.877 75 E CA -0.841 55.589 56.400 0.051 0.000 0.759 75 E CB 2.322 32.053 29.700 0.051 0.000 1.182 75 E HN 0.491 nan 8.360 nan 0.000 0.418 76 R N 1.316 121.828 120.500 0.020 0.000 2.062 76 R HA -0.014 4.817 4.340 0.819 0.000 0.229 76 R C 0.753 177.067 176.300 0.022 0.000 1.128 76 R CA 0.914 57.020 56.100 0.011 0.000 0.960 76 R CB -0.336 29.970 30.300 0.011 0.000 0.855 76 R HN 0.554 nan 8.270 nan 0.000 0.432 77 S N -0.564 115.152 115.700 0.028 0.000 2.578 77 S HA 0.154 5.116 4.470 0.819 0.000 0.283 77 S C 0.955 175.575 174.600 0.033 0.000 1.195 77 S CA -0.683 57.532 58.200 0.026 0.000 1.050 77 S CB 2.098 65.311 63.200 0.022 0.000 1.012 77 S HN 0.309 nan 8.310 nan 0.000 0.511 78 Q N 0.897 120.714 119.800 0.029 0.000 2.112 78 Q HA -0.172 4.659 4.340 0.819 0.000 0.206 78 Q C 0.864 176.891 176.000 0.044 0.000 0.987 78 Q CA 1.520 57.342 55.803 0.032 0.000 0.858 78 Q CB -0.153 28.600 28.738 0.025 0.000 0.905 78 Q HN 0.889 nan 8.270 nan 0.000 0.420 82 E N -0.269 119.979 120.200 0.081 0.000 2.150 82 E HA -0.071 4.771 4.350 0.819 0.000 0.193 82 E C 1.546 178.199 176.600 0.088 0.000 0.985 82 E CA 1.268 57.708 56.400 0.066 0.000 0.814 82 E CB -0.250 29.485 29.700 0.060 0.000 0.752 82 E HN 0.644 nan 8.360 nan 0.000 0.466 83 F N 1.650 121.603 119.950 0.005 0.000 2.102 83 F HA -0.168 4.849 4.527 0.818 0.000 0.298 83 F C 2.282 178.087 175.800 0.009 0.000 1.105 83 F CA 1.545 59.550 58.000 0.008 0.000 1.239 83 F CB -0.280 38.727 39.000 0.012 0.000 0.991 83 F HN -0.023 nan 8.300 nan 0.000 0.474 84 A N 0.660 123.559 122.820 0.133 0.000 1.908 84 A HA -0.210 4.602 4.320 0.819 0.000 0.218 84 A C 2.317 179.864 177.584 -0.063 0.000 1.181 84 A CA 1.849 53.906 52.037 0.035 0.000 0.627 84 A CB -0.769 18.286 19.000 0.091 0.000 0.818 84 A HN 0.465 nan 8.150 nan 0.000 0.445 85 R N -1.246 119.228 120.500 -0.044 0.000 2.081 85 R HA -0.115 4.717 4.340 0.819 0.000 0.235 85 R C 2.421 178.659 176.300 -0.103 0.000 1.131 85 R CA 1.565 57.631 56.100 -0.058 0.000 0.960 85 R CB -0.264 30.016 30.300 -0.033 0.000 0.856 85 R HN 0.332 nan 8.270 nan 0.000 0.436 86 R N 0.304 120.714 120.500 -0.150 0.000 2.081 86 R HA -0.031 4.801 4.340 0.819 0.000 0.235 86 R C 2.353 178.513 176.300 -0.232 0.000 1.131 86 R CA 1.658 57.644 56.100 -0.190 0.000 0.960 86 R CB -0.437 29.726 30.300 -0.227 0.000 0.856 86 R HN 0.085 nan 8.270 nan 0.000 0.436 87 S N 0.491 115.999 115.700 -0.320 0.000 2.370 87 S HA -0.095 4.866 4.470 0.819 0.000 0.226 87 S C 1.809 176.325 174.600 -0.140 0.000 1.033 87 S CA 1.058 59.105 58.200 -0.256 0.000 1.011 87 S CB -0.264 62.787 63.200 -0.249 0.000 0.852 87 S HN 0.225 nan 8.310 nan 0.000 0.457 88 L N 1.123 122.278 121.223 -0.113 0.000 2.187 88 L HA -0.145 4.687 4.340 0.819 0.000 0.213 88 L C 2.226 179.012 176.870 -0.140 0.000 1.100 88 L CA 1.224 56.004 54.840 -0.101 0.000 0.765 88 L CB -0.486 41.532 42.059 -0.068 0.000 0.904 88 L HN 0.395 nan 8.230 nan 0.000 0.437 89 E N -0.312 119.813 120.200 -0.125 0.000 2.435 89 E HA 0.019 4.861 4.350 0.819 0.000 0.195 89 E C 0.497 177.028 176.600 -0.114 0.000 1.029 89 E CA -0.228 56.103 56.400 -0.116 0.000 0.865 89 E CB 0.145 29.789 29.700 -0.095 0.000 0.833 89 E HN 0.403 nan 8.360 nan 0.000 0.510 90 L N 2.857 124.010 121.223 -0.117 0.000 2.559 90 L HA -0.036 4.796 4.340 0.819 0.000 0.282 90 L C -1.191 175.615 176.870 -0.106 0.000 1.232 90 L CA -0.940 53.842 54.840 -0.097 0.000 0.885 90 L CB 0.131 42.141 42.059 -0.083 0.000 1.131 90 L HN -0.018 nan 8.230 nan 0.000 0.498 91 P HA -0.114 nan 4.420 nan 0.000 0.221 91 P C 0.552 177.799 177.300 -0.089 0.000 1.150 91 P CA 0.854 63.904 63.100 -0.084 0.000 0.800 91 P CB 0.223 31.890 31.700 -0.055 0.000 0.787 92 D N -0.522 119.839 120.400 -0.066 0.000 2.350 92 D HA -0.067 5.064 4.640 0.819 0.000 0.216 92 D C 1.218 177.474 176.300 -0.074 0.000 0.968 92 D CA 0.746 54.723 54.000 -0.037 0.000 0.894 92 D CB -0.440 40.362 40.800 0.005 0.000 0.909 92 D HN 0.162 nan 8.370 nan 0.000 0.520 93 N N -0.408 118.164 118.700 -0.213 0.000 2.205 93 N HA 0.133 5.364 4.740 0.819 0.000 0.201 93 N C 1.364 176.366 175.510 -0.848 0.000 1.128 93 N CA 0.154 52.841 53.050 -0.606 0.000 0.867 93 N CB 0.538 38.766 38.487 -0.432 0.000 0.996 93 N HN 0.032 nan 8.380 nan 0.000 0.503 94 A N 0.984 123.551 122.820 -0.422 0.000 2.019 94 A HA 0.042 4.853 4.320 0.819 0.000 0.219 94 A C 2.269 179.681 177.584 -0.288 0.000 1.164 94 A CA 1.563 53.413 52.037 -0.312 0.000 0.644 94 A CB -0.389 18.509 19.000 -0.170 0.000 0.805 94 A HN 0.252 nan 8.150 nan 0.000 0.449 95 A N -0.637 122.026 122.820 -0.261 0.000 2.019 95 A HA 0.101 4.913 4.320 0.819 0.000 0.219 95 A C 1.612 179.184 177.584 -0.020 0.000 1.164 95 A CA 1.572 53.559 52.037 -0.085 0.000 0.644 95 A CB -0.587 18.438 19.000 0.042 0.000 0.805 95 A HN 1.140 nan 8.150 nan 0.000 0.449 96 F N -2.301 117.642 119.950 -0.011 0.000 2.817 96 F HA 0.220 5.240 4.527 0.822 0.000 0.333 96 F C 1.754 177.548 175.800 -0.010 0.000 1.085 96 F CA 0.422 58.417 58.000 -0.009 0.000 1.170 96 F CB -0.616 38.378 39.000 -0.010 0.000 1.066 96 F HN 0.077 nan 8.300 nan 0.000 0.564 97 S N 1.279 116.751 115.700 -0.379 0.000 2.419 97 S HA -0.128 4.833 4.470 0.819 0.000 0.235 97 S C 2.105 176.684 174.600 -0.035 0.000 1.019 97 S CA 0.932 59.016 58.200 -0.193 0.000 0.982 97 S CB -0.919 62.102 63.200 -0.298 0.000 0.789 97 S HN 0.498 nan 8.310 nan 0.000 0.490 98 A N 1.993 124.795 122.820 -0.031 0.000 2.070 98 A HA 0.032 4.844 4.320 0.819 0.000 0.220 98 A C 2.242 179.846 177.584 0.034 0.000 1.159 98 A CA 1.009 53.044 52.037 -0.002 0.000 0.656 98 A CB -0.461 18.537 19.000 -0.005 0.000 0.800 98 A HN 0.611 nan 8.150 nan 0.000 0.453 99 R N -0.881 119.663 120.500 0.074 0.000 2.356 99 R HA 0.352 5.184 4.340 0.819 0.000 0.234 99 R C -0.696 175.660 176.300 0.094 0.000 0.929 99 R CA 0.074 56.227 56.100 0.088 0.000 1.084 99 R CB 0.088 30.451 30.300 0.105 0.000 1.105 99 R HN 0.421 nan 8.270 nan 0.000 0.515 100 I N 0.837 121.459 120.570 0.086 0.000 2.418 100 I HA 0.199 4.861 4.170 0.819 0.000 0.287 100 I C -0.382 175.751 176.117 0.026 0.000 1.008 100 I CA -0.611 60.732 61.300 0.072 0.000 1.104 100 I CB 1.985 40.053 38.000 0.114 0.000 1.264 100 I HN -0.018 nan 8.210 nan 0.000 0.438 101 E N 6.028 126.229 120.200 0.003 0.000 2.171 101 E HA 0.526 5.368 4.350 0.819 0.000 0.271 101 E C -1.521 175.030 176.600 -0.081 0.000 0.916 101 E CA -0.667 55.716 56.400 -0.029 0.000 0.774 101 E CB 2.102 31.788 29.700 -0.022 0.000 1.128 101 E HN 0.334 nan 8.360 nan 0.000 0.403 102 V N 6.122 125.991 119.914 -0.074 0.000 2.398 102 V HA 0.375 4.987 4.120 0.819 0.000 0.286 102 V C -0.105 175.925 176.094 -0.107 0.000 1.026 102 V CA -0.583 61.660 62.300 -0.095 0.000 0.868 102 V CB 1.034 32.832 31.823 -0.041 0.000 0.982 102 V HN 0.620 nan 8.190 nan 0.000 0.443 103 L N 3.726 124.842 121.223 -0.178 0.000 2.362 103 L HA 0.572 5.403 4.340 0.819 0.000 0.271 103 L C 0.109 176.975 176.870 -0.006 0.000 1.002 103 L CA -0.583 54.194 54.840 -0.106 0.000 0.818 103 L CB 2.375 44.337 42.059 -0.163 0.000 1.298 103 L HN 0.564 nan 8.230 nan 0.000 0.420 104 E N 2.101 122.323 120.200 0.036 0.000 2.180 104 E HA 0.572 5.413 4.350 0.819 0.000 0.283 104 E C -0.805 175.851 176.600 0.095 0.000 1.061 104 E CA -0.227 56.208 56.400 0.058 0.000 0.861 104 E CB 1.248 30.970 29.700 0.036 0.000 1.056 104 E HN 0.623 nan 8.360 nan 0.000 0.407 105 A N 3.929 126.813 122.820 0.107 0.000 2.555 105 A HA 0.186 4.997 4.320 0.819 0.000 0.297 105 A C -1.405 176.164 177.584 -0.025 0.000 1.060 105 A CA -0.906 51.169 52.037 0.063 0.000 0.710 105 A CB 1.538 20.614 19.000 0.126 0.000 1.282 105 A HN 0.567 nan 8.150 nan 0.000 0.399 106 D N 2.261 122.627 120.400 -0.057 0.000 2.336 106 D HA 0.251 5.382 4.640 0.819 0.000 0.249 106 D C 1.321 177.513 176.300 -0.180 0.000 1.213 106 D CA 0.358 54.302 54.000 -0.093 0.000 0.870 106 D CB 1.281 42.050 40.800 -0.052 0.000 1.076 106 D HN 0.801 nan 8.370 nan 0.000 0.483 107 V N 2.043 121.773 119.914 -0.307 0.000 3.510 107 V HA -0.021 4.591 4.120 0.819 0.000 0.270 107 V C 1.519 177.403 176.094 -0.351 0.000 1.201 107 V CA 1.466 63.488 62.300 -0.463 0.000 1.166 107 V CB -1.101 30.242 31.823 -0.799 0.000 0.825 107 V HN 0.647 nan 8.190 nan 0.000 0.484 108 T N -2.296 112.143 114.554 -0.191 0.000 3.060 108 T HA 0.334 5.175 4.350 0.819 0.000 0.249 108 T C 0.651 175.321 174.700 -0.049 0.000 1.079 108 T CA -0.198 61.864 62.100 -0.063 0.000 1.013 108 T CB -0.408 68.478 68.868 0.030 0.000 0.975 108 T HN 0.431 nan 8.240 nan 0.000 0.518 109 L N 1.834 123.011 121.223 -0.076 0.000 2.499 109 L HA 0.299 5.130 4.340 0.819 0.000 0.281 109 L C 0.895 177.737 176.870 -0.047 0.000 1.234 109 L CA -0.089 54.718 54.840 -0.054 0.000 0.839 109 L CB 0.348 42.370 42.059 -0.061 0.000 1.104 109 L HN 0.213 nan 8.230 nan 0.000 0.500 110 R N 1.455 121.938 120.500 -0.029 0.000 2.873 110 R HA 0.709 5.540 4.340 0.819 0.000 0.264 110 R C 0.370 176.658 176.300 -0.021 0.000 1.026 110 R CA -0.126 55.961 56.100 -0.021 0.000 1.002 110 R CB 1.544 31.838 30.300 -0.009 0.000 1.174 110 R HN 0.822 nan 8.270 nan 0.000 0.488 111 A N 1.177 123.986 122.820 -0.018 0.000 5.395 111 A HA -0.392 4.420 4.320 0.819 0.000 0.324 111 A C 1.403 178.976 177.584 -0.018 0.000 1.813 111 A CA 1.987 54.015 52.037 -0.016 0.000 0.714 111 A CB -1.240 17.753 19.000 -0.012 0.000 1.374 111 A HN 0.766 nan 8.150 nan 0.000 0.390 112 K N -0.019 120.372 120.400 -0.016 0.000 2.155 112 K HA 0.252 5.063 4.320 0.819 0.000 0.203 112 K C 2.221 178.811 176.600 -0.017 0.000 1.052 112 K CA 2.499 58.776 56.287 -0.016 0.000 0.948 112 K CB -0.809 31.683 32.500 -0.013 0.000 0.728 112 K HN 1.189 nan 8.250 nan 0.000 0.448 113 A N 1.095 123.905 122.820 -0.017 0.000 1.908 113 A HA -0.223 4.588 4.320 0.819 0.000 0.218 113 A C 2.261 179.830 177.584 -0.025 0.000 1.181 113 A CA 1.947 53.973 52.037 -0.018 0.000 0.627 113 A CB -0.649 18.340 19.000 -0.017 0.000 0.818 113 A HN 0.430 nan 8.150 nan 0.000 0.445 114 R N -0.391 120.089 120.500 -0.033 0.000 2.070 114 R HA -0.115 4.717 4.340 0.819 0.000 0.233 114 R C 1.972 178.247 176.300 -0.041 0.000 1.137 114 R CA 1.993 58.062 56.100 -0.051 0.000 0.945 114 R CB -0.518 29.748 30.300 -0.057 0.000 0.845 114 R HN 0.296 nan 8.270 nan 0.000 0.430 115 V N 1.200 121.097 119.914 -0.029 0.000 2.287 115 V HA -0.244 4.368 4.120 0.819 0.000 0.248 115 V C 2.302 178.387 176.094 -0.015 0.000 1.053 115 V CA 2.274 64.560 62.300 -0.023 0.000 1.027 115 V CB -0.646 31.163 31.823 -0.024 0.000 0.646 115 V HN 0.466 nan 8.190 nan 0.000 0.447 116 E N 0.778 120.970 120.200 -0.013 0.000 2.118 116 E HA -0.192 4.650 4.350 0.819 0.000 0.195 116 E C 1.989 178.590 176.600 0.003 0.000 0.992 116 E CA 1.452 57.848 56.400 -0.007 0.000 0.804 116 E CB -0.383 29.312 29.700 -0.008 0.000 0.741 116 E HN 0.569 nan 8.360 nan 0.000 0.458 117 A N -0.502 122.318 122.820 0.001 0.000 2.209 117 A HA 0.237 5.048 4.320 0.819 0.000 0.212 117 A C 1.686 179.307 177.584 0.061 0.000 1.158 117 A CA 0.978 53.025 52.037 0.016 0.000 0.742 117 A CB -0.583 18.412 19.000 -0.008 0.000 0.790 117 A HN 0.545 nan 8.150 nan 0.000 0.472 118 G N -1.749 107.088 108.800 0.061 0.000 2.131 118 G HA2 -0.144 4.307 3.960 0.819 0.000 0.201 118 G HA3 -0.144 4.307 3.960 0.819 0.000 0.201 118 G C -0.111 174.917 174.900 0.213 0.000 1.000 118 G CA 0.026 45.201 45.100 0.125 0.000 0.680 118 G HN 0.430 nan 8.290 nan 0.000 0.514 119 L N 2.381 123.644 121.223 0.067 0.000 2.371 119 L HA 0.379 5.211 4.340 0.819 0.000 0.262 119 L C -1.786 175.106 176.870 0.038 0.000 1.054 119 L CA -2.010 52.838 54.840 0.014 0.000 0.924 119 L CB 1.419 43.350 42.059 -0.213 0.000 1.295 119 L HN -0.018 nan 8.230 nan 0.000 0.441 120 P HA 0.086 nan 4.420 nan 0.000 0.275 120 P C -0.849 176.453 177.300 0.002 0.000 1.228 120 P CA -0.446 62.618 63.100 -0.060 0.000 0.786 120 P CB 0.908 32.436 31.700 -0.287 0.000 0.927 121 D N 1.767 122.159 120.400 -0.013 0.000 2.425 121 D HA 0.001 5.133 4.640 0.819 0.000 0.247 121 D C 0.475 176.787 176.300 0.021 0.000 1.147 121 D CA 0.542 54.547 54.000 0.008 0.000 0.879 121 D CB -0.053 40.742 40.800 -0.009 0.000 1.179 121 D HN 0.436 nan 8.370 nan 0.000 0.456 122 E N 0.684 120.908 120.200 0.039 0.000 2.210 122 E HA -0.307 4.534 4.350 0.819 0.000 0.201 122 E C 0.102 176.696 176.600 -0.009 0.000 1.339 122 E CA 0.316 56.724 56.400 0.014 0.000 0.699 122 E CB -0.838 28.855 29.700 -0.013 0.000 1.126 122 E HN 0.577 nan 8.360 nan 0.000 0.355 123 H N -1.016 117.955 119.070 -0.166 0.000 2.926 123 H HA 0.279 5.326 4.556 0.818 0.000 0.249 123 H C -0.059 174.957 175.328 -0.520 0.000 0.963 123 H CA 0.222 56.041 56.048 -0.382 0.000 1.158 123 H CB 0.605 30.041 29.762 -0.544 0.000 1.445 123 H HN 0.099 nan 8.280 nan 0.000 0.452 124 F N 0.422 120.289 119.950 -0.138 0.000 2.399 124 F HA 0.245 5.259 4.527 0.811 0.000 0.334 124 F C 0.925 176.579 175.800 -0.243 0.000 1.097 124 F CA -0.401 57.493 58.000 -0.177 0.000 1.076 124 F CB 1.375 40.405 39.000 0.051 0.000 1.162 124 F HN 0.224 nan 8.300 nan 0.000 0.495 125 H N -0.239 118.919 119.070 0.147 0.000 2.470 125 H HA 0.101 5.144 4.556 0.813 0.000 0.289 125 H C -0.237 174.945 175.328 -0.242 0.000 1.033 125 H CA 0.913 56.940 56.048 -0.034 0.000 1.331 125 H CB 0.116 29.875 29.762 -0.005 0.000 1.414 125 H HN 0.349 nan 8.280 nan 0.000 0.545 126 H N -0.525 118.698 119.070 0.255 0.000 2.865 126 H HA 0.379 5.431 4.556 0.827 0.000 0.362 126 H C -1.185 174.199 175.328 0.093 0.000 1.114 126 H CA -0.704 55.434 56.048 0.150 0.000 1.208 126 H CB 2.355 32.182 29.762 0.108 0.000 1.727 126 H HN -0.129 nan 8.280 nan 0.000 0.534 127 V N 5.018 125.020 119.914 0.147 0.000 2.487 127 V HA 0.351 4.962 4.120 0.819 0.000 0.298 127 V C 0.532 176.646 176.094 0.033 0.000 1.028 127 V CA -0.674 61.644 62.300 0.030 0.000 0.860 127 V CB 1.752 33.580 31.823 0.009 0.000 0.991 127 V HN 0.609 nan 8.190 nan 0.000 0.427 131 P HA 0.289 nan 4.420 nan 0.000 0.271 131 P C -2.656 174.256 177.300 -0.647 0.000 1.218 131 P CA -0.760 61.779 63.100 -0.935 0.000 0.780 131 P CB 0.090 30.742 31.700 -1.746 0.000 0.901 132 P HA 0.142 nan 4.420 nan 0.000 0.272 132 P C -0.836 176.197 177.300 -0.444 0.000 1.230 132 P CA 0.374 63.304 63.100 -0.284 0.000 0.788 132 P CB 0.421 32.025 31.700 -0.161 0.000 0.949 156 L N 0.664 121.819 121.223 -0.113 0.000 2.005 156 L HA 0.359 5.190 4.340 0.819 0.000 0.207 156 L C 2.455 179.118 176.870 -0.346 0.000 1.072 156 L CA 1.913 56.562 54.840 -0.318 0.000 0.744 156 L CB -0.671 41.002 42.059 -0.644 0.000 0.895 156 L HN 0.199 nan 8.230 nan 0.000 0.433 157 F N 0.031 119.853 119.950 -0.214 0.000 2.134 157 F HA -0.232 4.781 4.527 0.809 0.000 0.299 157 F C 2.576 178.382 175.800 0.010 0.000 1.097 157 F CA 1.618 59.542 58.000 -0.127 0.000 1.264 157 F CB -0.657 38.275 39.000 -0.112 0.000 1.001 157 F HN 0.194 nan 8.300 nan 0.000 0.479 158 E N 0.790 121.107 120.200 0.195 0.000 2.049 158 E HA -0.228 4.613 4.350 0.819 0.000 0.198 158 E C 1.788 178.484 176.600 0.160 0.000 1.007 158 E CA 2.152 58.643 56.400 0.153 0.000 0.809 158 E CB -0.463 29.300 29.700 0.105 0.000 0.749 158 E HN 0.260 nan 8.360 nan 0.000 0.450 159 D N -0.764 119.732 120.400 0.161 0.000 2.084 159 D HA -0.159 4.973 4.640 0.819 0.000 0.194 159 D C 1.720 178.176 176.300 0.260 0.000 0.990 159 D CA 1.211 55.325 54.000 0.190 0.000 0.826 159 D CB -0.584 40.346 40.800 0.215 0.000 0.971 159 D HN 0.351 nan 8.370 nan 0.000 0.453 160 W N 1.043 122.324 121.300 -0.032 0.000 2.381 160 W HA 0.067 5.209 4.660 0.803 0.000 0.301 160 W C 2.438 178.968 176.519 0.019 0.000 1.205 160 W CA 0.121 57.440 57.345 -0.043 0.000 1.285 160 W CB -0.869 28.528 29.460 -0.105 0.000 1.133 160 W HN -0.026 nan 8.180 nan 0.000 0.521 161 I N -0.316 120.441 120.570 0.312 0.000 2.439 161 I HA -0.220 4.441 4.170 0.819 0.000 0.251 161 I C 2.654 178.940 176.117 0.282 0.000 1.139 161 I CA 1.057 62.524 61.300 0.278 0.000 1.438 161 I CB -0.536 37.619 38.000 0.258 0.000 1.085 161 I HN -0.087 nan 8.210 nan 0.000 0.427 162 R N 0.694 121.313 120.500 0.197 0.000 2.083 162 R HA -0.189 4.643 4.340 0.819 0.000 0.237 162 R C 2.246 178.605 176.300 0.098 0.000 1.137 162 R CA 2.281 58.459 56.100 0.130 0.000 0.951 162 R CB -0.355 29.998 30.300 0.089 0.000 0.851 162 R HN 0.232 nan 8.270 nan 0.000 0.434 163 T N 0.633 115.228 114.554 0.068 0.000 2.746 163 T HA -0.120 4.721 4.350 0.819 0.000 0.267 163 T C 1.803 176.528 174.700 0.042 0.000 1.039 163 T CA 1.372 63.471 62.100 -0.002 0.000 1.142 163 T CB -0.338 68.462 68.868 -0.114 0.000 0.866 163 T HN 0.488 nan 8.240 nan 0.000 0.444 164 A N 1.034 123.922 122.820 0.113 0.000 1.908 164 A HA -0.141 4.670 4.320 0.819 0.000 0.218 164 A C 2.572 180.350 177.584 0.323 0.000 1.181 164 A CA 2.283 54.433 52.037 0.189 0.000 0.627 164 A CB -1.152 17.965 19.000 0.194 0.000 0.818 164 A HN 0.463 nan 8.150 nan 0.000 0.445 165 S N -0.527 115.377 115.700 0.340 0.000 2.356 165 S HA -0.047 4.914 4.470 0.819 0.000 0.223 165 S C 2.189 176.799 174.600 0.017 0.000 1.032 165 S CA 1.622 59.853 58.200 0.052 0.000 1.005 165 S CB -0.513 62.594 63.200 -0.154 0.000 0.867 165 S HN 0.868 nan 8.310 nan 0.000 0.449 166 A N 1.618 124.461 122.820 0.037 0.000 1.933 166 A HA 0.131 4.943 4.320 0.819 0.000 0.218 166 A C 1.336 178.951 177.584 0.052 0.000 1.175 166 A CA 1.219 53.268 52.037 0.019 0.000 0.628 166 A CB -0.906 18.099 19.000 0.008 0.000 0.814 166 A HN 0.797 nan 8.150 nan 0.000 0.444 170 S N 1.380 117.061 115.700 -0.031 0.000 2.546 170 S HA 0.503 5.464 4.470 0.819 0.000 0.290 170 S C 1.435 176.028 174.600 -0.012 0.000 1.290 170 S CA 0.900 59.081 58.200 -0.031 0.000 1.069 170 S CB 0.321 63.503 63.200 -0.030 0.000 0.846 170 S HN 3.020 nan 8.310 nan 0.000 0.495 171 G N 2.324 111.117 108.800 -0.010 0.000 2.184 171 G HA2 -0.140 4.312 3.960 0.819 0.000 0.264 171 G HA3 -0.140 4.312 3.960 0.819 0.000 0.264 171 G C 0.574 175.490 174.900 0.028 0.000 0.975 171 G CA 0.078 45.184 45.100 0.011 0.000 0.642 171 G HN 1.443 nan 8.290 nan 0.000 0.536 172 G N -0.984 107.839 108.800 0.038 0.000 2.634 172 G HA2 0.492 4.943 3.960 0.819 0.000 0.255 172 G HA3 0.492 4.943 3.960 0.819 0.000 0.255 172 G C -0.047 174.899 174.900 0.076 0.000 1.205 172 G CA 0.422 45.533 45.100 0.019 0.000 0.884 172 G HN 0.636 nan 8.290 nan 0.000 0.549 173 Q N -0.456 119.323 119.800 -0.035 0.000 2.307 173 Q HA 0.455 5.286 4.340 0.819 0.000 0.262 173 Q C -1.076 174.949 176.000 0.041 0.000 0.961 173 Q CA -0.879 54.939 55.803 0.024 0.000 0.882 173 Q CB 1.576 30.319 28.738 0.008 0.000 1.264 173 Q HN 0.413 nan 8.270 nan 0.000 0.446 174 L N 3.058 124.226 121.223 -0.092 0.000 2.305 174 L HA 0.452 5.284 4.340 0.819 0.000 0.281 174 L C -1.233 175.554 176.870 -0.139 0.000 1.085 174 L CA 0.591 55.265 54.840 -0.276 0.000 0.813 174 L CB 1.570 43.069 42.059 -0.933 0.000 1.157 174 L HN 0.563 nan 8.230 nan 0.000 0.436 175 S N 5.784 121.451 115.700 -0.055 0.000 2.521 175 S HA 0.866 5.827 4.470 0.819 0.000 0.295 175 S C -1.070 173.530 174.600 0.001 0.000 1.098 175 S CA -0.600 57.590 58.200 -0.017 0.000 0.999 175 S CB 1.596 64.811 63.200 0.025 0.000 1.034 175 S HN 0.690 nan 8.310 nan 0.000 0.483 176 L N 0.628 121.859 121.223 0.012 0.000 2.469 176 L HA 0.813 5.645 4.340 0.819 0.000 0.256 176 L C -1.243 175.668 176.870 0.067 0.000 1.006 176 L CA -0.797 54.077 54.840 0.056 0.000 0.832 176 L CB 1.404 43.514 42.059 0.085 0.000 1.421 176 L HN 0.698 nan 8.230 nan 0.000 0.410 177 I N 0.657 121.283 120.570 0.094 0.000 2.608 177 I HA 0.851 5.513 4.170 0.819 0.000 0.295 177 I C -0.602 175.606 176.117 0.152 0.000 1.049 177 I CA 0.044 61.403 61.300 0.097 0.000 1.063 177 I CB 2.021 40.067 38.000 0.076 0.000 1.248 177 I HN 0.964 nan 8.210 nan 0.000 0.424 178 S N 5.084 120.879 115.700 0.159 0.000 2.672 178 S HA 0.567 5.529 4.470 0.819 0.000 0.271 178 S C -1.175 173.521 174.600 0.160 0.000 1.171 178 S CA -0.807 57.556 58.200 0.272 0.000 0.817 178 S CB 1.536 64.954 63.200 0.362 0.000 1.150 178 S HN 0.662 nan 8.310 nan 0.000 0.478 179 R N 1.029 121.611 120.500 0.137 0.000 2.490 179 R HA 0.297 5.129 4.340 0.819 0.000 0.278 179 R C -1.877 174.422 176.300 -0.003 0.000 1.069 179 R CA -1.651 54.417 56.100 -0.052 0.000 1.080 179 R CB 0.295 30.410 30.300 -0.309 0.000 1.030 179 R HN 0.395 nan 8.270 nan 0.000 0.491 180 P HA -0.178 nan 4.420 nan 0.000 0.219 180 P C 0.379 177.678 177.300 -0.002 0.000 1.146 180 P CA 1.201 64.296 63.100 -0.008 0.000 0.808 180 P CB 0.282 31.966 31.700 -0.027 0.000 0.779 181 Q N -1.124 118.667 119.800 -0.015 0.000 2.439 181 Q HA -0.034 4.797 4.340 0.819 0.000 0.211 181 Q C 1.738 177.751 176.000 0.021 0.000 0.978 181 Q CA 1.112 56.916 55.803 0.001 0.000 0.897 181 Q CB -0.906 27.826 28.738 -0.010 0.000 0.956 181 Q HN 0.179 nan 8.270 nan 0.000 0.483 182 S N -0.424 115.293 115.700 0.028 0.000 2.603 182 S HA 0.011 4.973 4.470 0.819 0.000 0.220 182 S C 1.639 176.131 174.600 -0.181 0.000 0.967 182 S CA 0.094 58.270 58.200 -0.040 0.000 0.920 182 S CB 0.062 63.260 63.200 -0.003 0.000 0.773 182 S HN 0.309 nan 8.310 nan 0.000 0.529 183 V N 2.262 122.122 119.914 -0.090 0.000 2.332 183 V HA -0.246 4.366 4.120 0.819 0.000 0.248 183 V C 2.357 178.391 176.094 -0.100 0.000 1.055 183 V CA 2.123 64.371 62.300 -0.087 0.000 1.038 183 V CB -0.853 30.984 31.823 0.023 0.000 0.651 183 V HN 0.531 nan 8.190 nan 0.000 0.450 184 A N -0.845 121.939 122.820 -0.060 0.000 1.898 184 A HA -0.229 4.582 4.320 0.819 0.000 0.216 184 A C 2.049 179.588 177.584 -0.076 0.000 1.181 184 A CA 1.854 53.865 52.037 -0.043 0.000 0.620 184 A CB -0.599 18.395 19.000 -0.011 0.000 0.819 184 A HN 0.694 nan 8.150 nan 0.000 0.442 185 E N -0.428 119.702 120.200 -0.116 0.000 2.110 185 E HA -0.144 4.697 4.350 0.819 0.000 0.193 185 E C 1.825 178.292 176.600 -0.222 0.000 0.988 185 E CA 1.186 57.512 56.400 -0.125 0.000 0.804 185 E CB -0.252 29.391 29.700 -0.094 0.000 0.745 185 E HN 0.710 nan 8.360 nan 0.000 0.458 186 I N 0.687 121.012 120.570 -0.408 0.000 2.202 186 I HA -0.251 4.411 4.170 0.819 0.000 0.242 186 I C 2.250 178.270 176.117 -0.160 0.000 1.091 186 I CA 0.941 62.002 61.300 -0.399 0.000 1.368 186 I CB -0.129 37.575 38.000 -0.493 0.000 1.058 186 I HN 0.087 nan 8.210 nan 0.000 0.410 187 I N 0.775 121.271 120.570 -0.124 0.000 2.208 187 I HA -0.311 4.350 4.170 0.819 0.000 0.245 187 I C 2.762 178.869 176.117 -0.017 0.000 1.097 187 I CA 1.433 62.698 61.300 -0.057 0.000 1.363 187 I CB -0.501 37.473 38.000 -0.043 0.000 1.051 187 I HN 0.194 nan 8.210 nan 0.000 0.413 188 A N 0.650 123.459 122.820 -0.018 0.000 1.902 188 A HA -0.135 4.677 4.320 0.819 0.000 0.217 188 A C 2.526 180.133 177.584 0.038 0.000 1.181 188 A CA 1.800 53.843 52.037 0.012 0.000 0.623 188 A CB -0.788 18.219 19.000 0.011 0.000 0.818 188 A HN 0.433 nan 8.150 nan 0.000 0.443 189 A N -1.200 121.647 122.820 0.044 0.000 1.969 189 A HA -0.124 4.688 4.320 0.819 0.000 0.218 189 A C 2.215 179.880 177.584 0.135 0.000 1.169 189 A CA 1.540 53.636 52.037 0.098 0.000 0.635 189 A CB -1.154 17.928 19.000 0.138 0.000 0.810 189 A HN 0.589 nan 8.150 nan 0.000 0.445 190 C N -1.473 117.898 119.300 0.119 0.000 2.432 190 C HA 0.258 5.210 4.460 0.819 0.000 0.280 190 C C 2.365 177.449 174.990 0.156 0.000 1.353 190 C CA 0.170 59.308 59.018 0.201 0.000 1.766 190 C CB -1.660 26.165 27.740 0.141 0.000 1.924 190 C HN 0.913 nan 8.230 nan 0.000 0.509 191 G N 1.237 110.089 108.800 0.087 0.000 2.684 191 G HA2 -0.414 4.038 3.960 0.819 0.000 0.342 191 G HA3 -0.414 4.038 3.960 0.819 0.000 0.342 191 G C 1.077 176.003 174.900 0.044 0.000 1.316 191 G CA 1.537 46.670 45.100 0.055 0.000 0.994 191 G HN 0.964 nan 8.290 nan 0.000 0.541 192 S N -0.164 115.548 115.700 0.020 0.000 2.540 192 S HA 0.270 5.231 4.470 0.819 0.000 0.218 192 S C 1.847 176.419 174.600 -0.046 0.000 0.977 192 S CA 0.808 59.006 58.200 -0.003 0.000 0.918 192 S CB 0.523 63.716 63.200 -0.011 0.000 0.806 192 S HN 0.668 nan 8.310 nan 0.000 0.496 193 R N 0.252 120.716 120.500 -0.060 0.000 2.066 193 R HA 0.189 5.020 4.340 0.819 0.000 0.232 193 R C -0.494 175.529 176.300 -0.463 0.000 1.131 193 R CA 1.096 57.048 56.100 -0.246 0.000 0.955 193 R CB -0.067 30.117 30.300 -0.194 0.000 0.851 193 R HN 0.398 nan 8.270 nan 0.000 0.432 194 F N -1.059 118.895 119.950 0.006 0.000 2.551 194 F HA 0.570 5.100 4.527 0.004 0.000 0.316 194 F C 0.624 176.420 175.800 -0.007 0.000 1.089 194 F CA -0.796 57.204 58.000 0.001 0.000 0.915 194 F CB 2.287 41.291 39.000 0.006 0.000 1.186 194 F HN -0.012 nan 8.300 nan 0.000 0.456 195 G N -0.348 108.564 108.800 0.185 0.000 3.086 195 G HA2 0.477 4.929 3.960 0.819 0.000 0.282 195 G HA3 0.477 4.929 3.960 0.819 0.000 0.282 195 G C 0.340 175.283 174.900 0.071 0.000 1.343 195 G CA -0.539 44.617 45.100 0.093 0.000 0.895 195 G HN 1.230 nan 8.290 nan 0.000 0.557 196 G N -1.159 107.660 108.800 0.032 0.000 2.341 196 G HA2 -0.128 4.323 3.960 0.819 0.000 0.292 196 G HA3 -0.128 4.323 3.960 0.819 0.000 0.292 196 G C 0.257 175.150 174.900 -0.011 0.000 1.021 196 G CA 0.481 45.588 45.100 0.011 0.000 0.905 196 G HN 0.741 nan 8.290 nan 0.000 0.508 197 L N 0.177 121.383 121.223 -0.027 0.000 2.540 197 L HA 0.253 5.084 4.340 0.819 0.000 0.276 197 L C 0.896 177.701 176.870 -0.110 0.000 1.212 197 L CA 1.011 55.806 54.840 -0.076 0.000 0.893 197 L CB 0.501 42.495 42.059 -0.107 0.000 1.138 197 L HN 0.356 nan 8.230 nan 0.000 0.491 198 E N 4.444 124.576 120.200 -0.114 0.000 2.165 198 E HA 0.477 5.319 4.350 0.819 0.000 0.266 198 E C -0.924 175.589 176.600 -0.145 0.000 0.889 198 E CA -0.437 55.891 56.400 -0.120 0.000 0.756 198 E CB 1.712 31.360 29.700 -0.087 0.000 1.131 198 E HN 0.410 nan 8.360 nan 0.000 0.411 199 I N 2.451 122.882 120.570 -0.232 0.000 2.362 199 I HA 0.249 4.911 4.170 0.819 0.000 0.289 199 I C -0.338 175.776 176.117 -0.004 0.000 0.994 199 I CA -0.448 60.714 61.300 -0.231 0.000 1.158 199 I CB 1.882 39.483 38.000 -0.664 0.000 1.315 199 I HN 0.309 nan 8.210 nan 0.000 0.451 200 T N 6.789 121.407 114.554 0.105 0.000 2.809 200 T HA 0.398 5.239 4.350 0.819 0.000 0.296 200 T C -0.084 174.718 174.700 0.171 0.000 1.015 200 T CA -0.545 61.677 62.100 0.202 0.000 0.954 200 T CB 0.847 69.906 68.868 0.318 0.000 0.950 200 T HN 0.158 nan 8.240 nan 0.000 0.450 201 L N 3.713 125.063 121.223 0.211 0.000 2.417 201 L HA 0.468 5.300 4.340 0.819 0.000 0.268 201 L C 0.297 177.245 176.870 0.129 0.000 1.158 201 L CA -0.064 54.862 54.840 0.143 0.000 0.819 201 L CB 0.392 42.566 42.059 0.192 0.000 1.112 201 L HN 0.635 nan 8.230 nan 0.000 0.458 202 I N 3.179 123.749 120.570 -0.000 0.000 2.362 202 I HA 0.285 4.947 4.170 0.819 0.000 0.289 202 I C -0.051 176.012 176.117 -0.091 0.000 0.994 202 I CA -0.412 60.901 61.300 0.022 0.000 1.158 202 I CB 1.066 39.070 38.000 0.007 0.000 1.315 202 I HN 0.439 nan 8.210 nan 0.000 0.451 203 H N 6.992 126.083 119.070 0.036 0.000 2.495 203 H HA 0.261 5.309 4.556 0.819 0.000 0.348 203 H C -1.836 173.527 175.328 0.059 0.000 1.113 203 H CA -1.800 54.273 56.048 0.041 0.000 1.195 203 H CB 2.295 32.077 29.762 0.033 0.000 1.521 203 H HN 0.341 nan 8.280 nan 0.000 0.509 204 P HA -0.033 nan 4.420 nan 0.000 0.217 204 P C 0.128 177.559 177.300 0.218 0.000 1.151 204 P CA 1.056 64.273 63.100 0.195 0.000 0.828 204 P CB 1.030 32.827 31.700 0.161 0.000 0.788 205 R N -2.153 118.443 120.500 0.160 0.000 2.752 205 R HA 0.458 5.290 4.340 0.819 0.000 0.271 205 R C -2.904 173.443 176.300 0.078 0.000 1.026 205 R CA -2.440 53.730 56.100 0.117 0.000 0.901 205 R CB 0.956 31.302 30.300 0.077 0.000 1.243 205 R HN -0.225 nan 8.270 nan 0.000 0.463 206 P HA 0.019 nan 4.420 nan 0.000 0.265 206 P C 0.377 177.679 177.300 0.003 0.000 1.193 206 P CA 1.205 64.306 63.100 0.003 0.000 0.765 206 P CB 0.583 32.281 31.700 -0.003 0.000 0.823 207 G N 1.212 110.001 108.800 -0.018 0.000 2.225 207 G HA2 -0.198 4.254 3.960 0.819 0.000 0.254 207 G HA3 -0.198 4.254 3.960 0.819 0.000 0.254 207 G C 0.234 175.153 174.900 0.030 0.000 0.988 207 G CA -0.219 44.878 45.100 -0.006 0.000 0.625 207 G HN 0.502 nan 8.290 nan 0.000 0.527 208 E N 1.420 121.663 120.200 0.071 0.000 2.318 208 E HA 0.412 5.253 4.350 0.819 0.000 0.265 208 E C -0.093 176.630 176.600 0.204 0.000 1.069 208 E CA -0.589 55.874 56.400 0.105 0.000 0.893 208 E CB 0.603 30.361 29.700 0.097 0.000 1.076 208 E HN 0.315 nan 8.360 nan 0.000 0.414 209 D N 0.369 120.848 120.400 0.132 0.000 2.368 209 D HA 0.203 5.335 4.640 0.819 0.000 0.240 209 D C -0.115 176.173 176.300 -0.020 0.000 1.169 209 D CA -0.066 53.999 54.000 0.109 0.000 0.906 209 D CB 0.544 41.361 40.800 0.028 0.000 1.187 209 D HN 0.399 nan 8.370 nan 0.000 0.435 210 A N 0.724 123.358 122.820 -0.310 0.000 2.498 210 A HA 0.255 5.067 4.320 0.819 0.000 0.239 210 A C 1.242 178.688 177.584 -0.230 0.000 1.068 210 A CA -0.219 51.455 52.037 -0.606 0.000 0.766 210 A CB 0.226 18.860 19.000 -0.611 0.000 1.003 210 A HN 0.472 nan 8.150 nan 0.000 0.497 211 V N -0.723 119.087 119.914 -0.172 0.000 3.455 211 V HA 0.388 4.999 4.120 0.819 0.000 0.250 211 V C 0.689 176.741 176.094 -0.070 0.000 1.230 211 V CA 0.134 62.383 62.300 -0.085 0.000 1.105 211 V CB -0.551 31.253 31.823 -0.032 0.000 0.850 211 V HN 0.739 nan 8.190 nan 0.000 0.461 215 V N 0.559 120.475 119.914 0.003 0.000 2.638 215 V HA 0.764 5.376 4.120 0.819 0.000 0.306 215 V C -0.154 175.905 176.094 -0.059 0.000 1.052 215 V CA -0.448 61.821 62.300 -0.052 0.000 0.885 215 V CB 2.289 34.058 31.823 -0.090 0.000 0.999 215 V HN 0.867 nan 8.190 nan 0.000 0.424 216 T N 1.268 115.776 114.554 -0.077 0.000 2.908 216 T HA 0.969 5.810 4.350 0.819 0.000 0.290 216 T C -0.505 174.143 174.700 -0.087 0.000 1.034 216 T CA -0.370 61.681 62.100 -0.081 0.000 1.010 216 T CB 2.267 71.093 68.868 -0.069 0.000 1.068 216 T HN 1.454 nan 8.240 nan 0.000 0.481 217 A N 1.948 124.716 122.820 -0.087 0.000 2.610 217 A HA 0.726 5.537 4.320 0.819 0.000 0.291 217 A C -1.645 175.996 177.584 0.094 0.000 1.086 217 A CA -0.935 51.091 52.037 -0.019 0.000 0.677 217 A CB 1.391 20.361 19.000 -0.050 0.000 1.278 217 A HN 0.768 nan 8.150 nan 0.000 0.414 218 I N 1.428 122.120 120.570 0.204 0.000 2.406 218 I HA 0.327 4.989 4.170 0.819 0.000 0.290 218 I C 0.360 176.654 176.117 0.296 0.000 0.999 218 I CA -0.536 60.894 61.300 0.216 0.000 1.124 218 I CB 1.451 39.507 38.000 0.093 0.000 1.289 218 I HN 0.854 nan 8.210 nan 0.000 0.441 219 K N 4.289 124.851 120.400 0.270 0.000 2.472 219 K HA 0.218 5.029 4.320 0.819 0.000 0.280 219 K C 1.087 177.628 176.600 -0.098 0.000 1.028 219 K CA 1.190 57.397 56.287 -0.135 0.000 1.045 219 K CB 0.239 32.612 32.500 -0.210 0.000 0.902 219 K HN 0.939 nan 8.250 nan 0.000 0.478 220 G N 2.172 110.883 108.800 -0.148 0.000 2.176 220 G HA2 -0.292 4.159 3.960 0.819 0.000 0.253 220 G HA3 -0.292 4.159 3.960 0.819 0.000 0.253 220 G C 0.085 174.964 174.900 -0.035 0.000 0.979 220 G CA 0.401 45.448 45.100 -0.089 0.000 0.641 220 G HN 0.713 nan 8.290 nan 0.000 0.530 221 S N -0.436 115.262 115.700 -0.003 0.000 2.565 221 S HA 0.546 5.507 4.470 0.819 0.000 0.276 221 S C 1.517 176.124 174.600 0.011 0.000 1.326 221 S CA 0.220 58.428 58.200 0.013 0.000 1.045 221 S CB 0.725 63.945 63.200 0.034 0.000 0.918 221 S HN 0.428 nan 8.310 nan 0.000 0.505 222 R N 2.454 122.958 120.500 0.007 0.000 2.312 222 R HA 0.290 5.121 4.340 0.819 0.000 0.205 222 R C 0.771 177.078 176.300 0.011 0.000 0.904 222 R CA 0.154 56.258 56.100 0.007 0.000 1.052 222 R CB 0.021 30.323 30.300 0.002 0.000 1.014 222 R HN 0.646 nan 8.270 nan 0.000 0.503 223 A N 2.516 125.344 122.820 0.012 0.000 2.498 223 A HA 0.126 4.938 4.320 0.819 0.000 0.239 223 A C 0.183 177.774 177.584 0.011 0.000 1.068 223 A CA -0.386 51.657 52.037 0.011 0.000 0.766 223 A CB 0.157 19.163 19.000 0.010 0.000 1.003 223 A HN 0.297 nan 8.150 nan 0.000 0.497 224 R N 1.399 121.906 120.500 0.011 0.000 2.863 224 R HA 0.365 5.197 4.340 0.819 0.000 0.273 224 R C 0.047 176.347 176.300 0.001 0.000 1.057 224 R CA -0.181 55.926 56.100 0.012 0.000 1.191 224 R CB -0.511 29.801 30.300 0.020 0.000 1.104 224 R HN 0.766 nan 8.270 nan 0.000 0.519 225 L N -2.081 119.137 121.223 -0.008 0.000 2.464 225 L HA 0.545 5.377 4.340 0.819 0.000 0.264 225 L C -0.394 176.457 176.870 -0.031 0.000 1.199 225 L CA 0.077 54.886 54.840 -0.051 0.000 0.818 225 L CB 1.052 43.051 42.059 -0.101 0.000 1.102 225 L HN 0.660 nan 8.230 nan 0.000 0.473 226 T N 1.827 116.331 114.554 -0.084 0.000 2.886 226 T HA 0.560 5.401 4.350 0.819 0.000 0.292 226 T C -0.895 173.745 174.700 -0.099 0.000 1.012 226 T CA 0.012 62.103 62.100 -0.015 0.000 0.982 226 T CB 0.687 69.552 68.868 -0.005 0.000 1.018 226 T HN 0.351 nan 8.240 nan 0.000 0.451 227 F N 3.383 123.351 119.950 0.029 0.000 2.391 227 F HA 0.451 5.482 4.527 0.840 0.000 0.359 227 F C 1.236 177.067 175.800 0.052 0.000 1.122 227 F CA -0.949 57.076 58.000 0.042 0.000 1.120 227 F CB 0.777 39.800 39.000 0.039 0.000 1.142 227 F HN 0.144 nan 8.300 nan 0.000 0.483 228 R N 1.814 122.433 120.500 0.198 0.000 2.707 228 R HA 0.462 5.294 4.340 0.819 0.000 0.270 228 R C 0.066 176.477 176.300 0.185 0.000 1.083 228 R CA -0.513 55.694 56.100 0.179 0.000 1.182 228 R CB 0.470 30.900 30.300 0.217 0.000 1.084 228 R HN 0.709 nan 8.270 nan 0.000 0.528 229 A N 3.770 126.670 122.820 0.132 0.000 2.561 229 A HA 0.179 4.991 4.320 0.819 0.000 0.234 229 A C -1.680 175.966 177.584 0.103 0.000 1.055 229 A CA -0.663 51.427 52.037 0.089 0.000 0.756 229 A CB -0.587 18.436 19.000 0.039 0.000 0.986 229 A HN 0.436 nan 8.150 nan 0.000 0.505 230 P HA 0.371 nan 4.420 nan 0.000 0.276 230 P C -0.877 176.466 177.300 0.071 0.000 1.252 230 P CA -0.309 62.868 63.100 0.128 0.000 0.802 230 P CB 0.666 32.458 31.700 0.153 0.000 1.035 231 L N 1.661 122.932 121.223 0.079 0.000 2.289 231 L HA 0.378 5.210 4.340 0.819 0.000 0.285 231 L C 0.678 177.601 176.870 0.090 0.000 1.049 231 L CA -0.792 54.071 54.840 0.038 0.000 0.804 231 L CB 0.568 42.607 42.059 -0.032 0.000 1.195 231 L HN 0.199 nan 8.230 nan 0.000 0.428 235 E N 1.311 121.590 120.200 0.132 0.000 2.374 235 E HA 0.157 4.998 4.350 0.819 0.000 0.260 235 E C -0.074 176.547 176.600 0.036 0.000 1.101 235 E CA -0.335 56.104 56.400 0.065 0.000 0.907 235 E CB 0.738 30.462 29.700 0.040 0.000 1.014 235 E HN 0.386 nan 8.360 nan 0.000 0.427 236 T N 1.121 115.682 114.554 0.011 0.000 2.831 236 T HA 0.259 5.101 4.350 0.819 0.000 0.291 236 T C 1.143 175.815 174.700 -0.046 0.000 0.981 236 T CA 1.008 63.096 62.100 -0.019 0.000 1.174 236 T CB 0.065 68.924 68.868 -0.015 0.000 0.929 236 T HN 0.701 nan 8.240 nan 0.000 0.532 237 G N 2.520 111.264 108.800 -0.092 0.000 2.176 237 G HA2 -0.225 4.226 3.960 0.819 0.000 0.253 237 G HA3 -0.225 4.226 3.960 0.819 0.000 0.253 237 G C 0.274 175.080 174.900 -0.157 0.000 0.979 237 G CA 0.144 45.173 45.100 -0.119 0.000 0.641 237 G HN 0.966 nan 8.290 nan 0.000 0.530 238 S N -1.588 114.016 115.700 -0.160 0.000 2.513 238 S HA 0.668 5.630 4.470 0.819 0.000 0.299 238 S C 0.834 175.272 174.600 -0.270 0.000 1.087 238 S CA -0.124 57.985 58.200 -0.153 0.000 1.012 238 S CB 1.191 64.369 63.200 -0.037 0.000 1.044 238 S HN 0.337 nan 8.310 nan 0.000 0.485 239 H N 1.833 120.800 119.070 -0.172 0.000 2.535 239 H HA 0.385 5.432 4.556 0.819 0.000 0.273 239 H C 1.170 176.363 175.328 -0.225 0.000 0.983 239 H CA 0.538 56.405 56.048 -0.301 0.000 1.238 239 H CB 0.280 29.908 29.762 -0.224 0.000 1.412 239 H HN 0.668 nan 8.280 nan 0.000 0.562 240 A N 0.575 123.403 122.820 0.013 0.000 2.466 240 A HA 0.185 4.996 4.320 0.819 0.000 0.238 240 A C -0.505 177.106 177.584 0.045 0.000 1.074 240 A CA -0.214 51.826 52.037 0.006 0.000 0.774 240 A CB -0.154 18.878 19.000 0.053 0.000 1.015 240 A HN 0.164 nan 8.150 nan 0.000 0.498 241 F N 0.571 120.599 119.950 0.130 0.000 2.410 241 F HA 0.326 5.346 4.527 0.822 0.000 0.334 241 F C 1.778 177.573 175.800 -0.008 0.000 1.134 241 F CA 0.430 58.410 58.000 -0.034 0.000 1.227 241 F CB 0.659 39.604 39.000 -0.092 0.000 1.194 241 F HN 0.695 nan 8.300 nan 0.000 0.571 242 T N 0.270 114.926 114.554 0.171 0.000 2.906 242 T HA 0.071 4.912 4.350 0.819 0.000 0.320 242 T C -1.946 172.823 174.700 0.116 0.000 1.088 242 T CA -1.187 60.983 62.100 0.117 0.000 1.120 242 T CB 0.747 69.668 68.868 0.089 0.000 1.000 242 T HN 0.321 nan 8.240 nan 0.000 0.550 243 P HA -0.058 nan 4.420 nan 0.000 0.215 243 P C 1.236 178.604 177.300 0.113 0.000 1.153 243 P CA 0.638 63.798 63.100 0.100 0.000 0.853 243 P CB -0.115 31.641 31.700 0.094 0.000 0.788 244 F N 0.286 120.224 119.950 -0.020 0.000 2.102 244 F HA -0.167 4.848 4.527 0.815 0.000 0.298 244 F C 1.987 177.737 175.800 -0.083 0.000 1.105 244 F CA 1.296 59.267 58.000 -0.048 0.000 1.239 244 F CB -0.962 38.000 39.000 -0.064 0.000 0.991 244 F HN -0.310 nan 8.300 nan 0.000 0.474 245 V N 0.199 120.021 119.914 -0.153 0.000 2.407 245 V HA -0.289 4.323 4.120 0.819 0.000 0.248 245 V C 2.067 177.937 176.094 -0.373 0.000 1.055 245 V CA 2.162 64.266 62.300 -0.327 0.000 1.049 245 V CB -0.791 30.913 31.823 -0.198 0.000 0.662 245 V HN 0.310 nan 8.190 nan 0.000 0.455 246 D N 0.128 120.425 120.400 -0.173 0.000 2.117 246 D HA -0.193 4.939 4.640 0.819 0.000 0.197 246 D C 1.826 178.026 176.300 -0.167 0.000 0.987 246 D CA 1.324 55.252 54.000 -0.120 0.000 0.829 246 D CB -0.109 40.733 40.800 0.070 0.000 0.961 246 D HN 0.375 nan 8.370 nan 0.000 0.460 247 D N -0.239 120.061 120.400 -0.167 0.000 2.123 247 D HA -0.140 4.991 4.640 0.819 0.000 0.196 247 D C 2.291 178.433 176.300 -0.262 0.000 0.992 247 D CA 0.590 54.485 54.000 -0.176 0.000 0.833 247 D CB -0.292 40.426 40.800 -0.136 0.000 0.954 247 D HN 0.323 nan 8.370 nan 0.000 0.455 248 L N 0.438 121.408 121.223 -0.421 0.000 2.017 248 L HA -0.202 4.630 4.340 0.819 0.000 0.208 248 L C 2.245 178.937 176.870 -0.297 0.000 1.073 248 L CA 1.056 55.658 54.840 -0.396 0.000 0.745 248 L CB -0.529 41.226 42.059 -0.507 0.000 0.894 248 L HN 0.018 nan 8.230 nan 0.000 0.432 249 N N 0.695 119.186 118.700 -0.347 0.000 2.149 249 N HA -0.197 5.034 4.740 0.819 0.000 0.188 249 N C 1.382 176.785 175.510 -0.180 0.000 1.019 249 N CA 1.461 54.324 53.050 -0.313 0.000 0.857 249 N CB -0.166 38.026 38.487 -0.491 0.000 0.997 249 N HN 0.334 nan 8.380 nan 0.000 0.426 250 N N -0.925 117.688 118.700 -0.144 0.000 2.521 250 N HA 0.061 5.292 4.740 0.819 0.000 0.188 250 N C 0.592 176.052 175.510 -0.083 0.000 1.146 250 N CA 0.410 53.410 53.050 -0.083 0.000 0.893 250 N CB 0.107 38.561 38.487 -0.054 0.000 0.975 250 N HN 0.350 nan 8.380 nan 0.000 0.451 251 G N 1.541 110.274 108.800 -0.112 0.000 2.153 251 G HA2 -0.331 4.120 3.960 0.819 0.000 0.252 251 G HA3 -0.331 4.120 3.960 0.819 0.000 0.252 251 G C 0.858 175.709 174.900 -0.082 0.000 0.994 251 G CA 0.037 45.075 45.100 -0.102 0.000 0.698 251 G HN 0.385 nan 8.290 nan 0.000 0.521 252 R N -0.175 120.275 120.500 -0.083 0.000 2.299 252 R HA 0.490 5.321 4.340 0.819 0.000 0.197 252 R C 1.036 177.308 176.300 -0.047 0.000 0.971 252 R CA 1.086 57.153 56.100 -0.055 0.000 1.030 252 R CB 0.216 30.489 30.300 -0.045 0.000 0.932 252 R HN 0.892 nan 8.270 nan 0.000 0.477 253 A N -0.162 122.613 122.820 -0.075 0.000 2.608 253 A HA 0.697 5.508 4.320 0.819 0.000 0.292 253 A C -1.542 176.010 177.584 -0.053 0.000 1.066 253 A CA -0.651 51.360 52.037 -0.043 0.000 0.676 253 A CB 1.237 20.215 19.000 -0.037 0.000 1.277 253 A HN 0.122 nan 8.150 nan 0.000 0.413 254 A N 0.058 122.890 122.820 0.020 0.000 2.281 254 A HA 0.697 5.509 4.320 0.819 0.000 0.329 254 A C -1.142 176.562 177.584 0.201 0.000 1.122 254 A CA -0.364 51.703 52.037 0.051 0.000 0.850 254 A CB 0.677 19.698 19.000 0.034 0.000 1.207 254 A HN 1.717 nan 8.150 nan 0.000 0.495 255 Y N 1.527 121.862 120.300 0.058 0.000 2.478 255 Y HA 0.571 5.619 4.550 0.831 0.000 0.329 255 Y C 0.175 176.143 175.900 0.114 0.000 0.967 255 Y CA -1.331 56.880 58.100 0.185 0.000 1.255 255 Y CB 0.178 38.733 38.460 0.158 0.000 1.103 255 Y HN 0.838 nan 8.280 nan 0.000 0.497 256 A N 6.577 129.386 122.820 -0.019 0.000 2.302 256 A HA 0.612 5.424 4.320 0.819 0.000 0.285 256 A C 0.144 177.558 177.584 -0.284 0.000 1.105 256 A CA -0.786 51.178 52.037 -0.123 0.000 0.816 256 A CB 0.525 19.519 19.000 -0.010 0.000 1.067 256 A HN 0.883 nan 8.150 nan 0.000 0.489 257 R N 0.999 121.378 120.500 -0.201 0.000 2.774 257 R HA 0.065 4.897 4.340 0.819 0.000 0.269 257 R C -0.249 175.993 176.300 -0.096 0.000 1.068 257 R CA -0.514 55.484 56.100 -0.170 0.000 1.180 257 R CB 0.177 30.417 30.300 -0.099 0.000 1.077 257 R HN 0.745 nan 8.270 nan 0.000 0.513 258 N N 0.857 119.516 118.700 -0.069 0.000 2.407 258 N HA -0.032 5.199 4.740 0.819 0.000 0.250 258 N C -0.235 175.263 175.510 -0.021 0.000 1.236 258 N CA 0.020 53.052 53.050 -0.030 0.000 0.879 258 N CB 0.491 38.969 38.487 -0.015 0.000 1.088 258 N HN 0.325 nan 8.380 nan 0.000 0.450 259 V N 0.963 120.870 119.914 -0.011 0.000 2.715 259 V HA 0.164 4.776 4.120 0.819 0.000 0.299 259 V C 1.623 177.715 176.094 -0.003 0.000 1.054 259 V CA -0.348 61.948 62.300 -0.006 0.000 1.077 259 V CB 0.723 32.545 31.823 -0.002 0.000 0.972 259 V HN 0.601 nan 8.190 nan 0.000 0.484 260 R N 2.734 123.233 120.500 -0.002 0.000 2.170 260 R HA -0.051 4.781 4.340 0.819 0.000 0.242 260 R C 1.517 177.817 176.300 0.001 0.000 1.145 260 R CA 1.250 57.350 56.100 0.000 0.000 0.984 260 R CB -0.456 29.845 30.300 0.001 0.000 0.869 260 R HN 1.026 nan 8.270 nan 0.000 0.455 261 A N 0.000 122.821 122.820 0.001 0.000 2.254 261 A HA 0.000 4.812 4.320 0.819 0.000 0.244 261 A CA 0.000 52.038 52.037 0.002 0.000 0.836 261 A CB 0.000 19.001 19.000 0.002 0.000 0.831 261 A HN 0.000 nan 8.150 nan 0.000 0.486