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 1sd3_1_A DATA FIRST_RESID 3 DATA SEQUENCE NRSLIVTTIL EEPYVLFKKS DKPLYGNDRF EGYCIDLLRE LSTILGFTYE DATA SEQUENCE IRLVEDGKYG AQDDVNGQWN GMVRELIDHK ADLAVAPLAI TYVREKVIDF DATA SEQUENCE SKPFMTLGIS ILYRKGTPID SADDLAKQTK IEYGAVEDGA TMTFFKKSKI DATA SEQUENCE STYDKMWAFM SSRRQSVLVK SNEEGIQRVL TSDYAFLMES TTIEFVTQRN DATA SEQUENCE CNLTQIGGLI DSKGYGVGTP MGSPYRDKIT IAILQLQEEG KLHMMKEKWW DATA SEQUENCE R 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 3 N HA 0.000 nan 4.740 nan 0.000 0.220 3 N C 0.000 175.545 175.510 0.059 0.000 1.280 3 N CA 0.000 53.087 53.050 0.061 0.000 0.885 3 N CB 0.000 38.517 38.487 0.050 0.000 1.341 4 R N 0.531 121.062 120.500 0.052 0.000 2.615 4 R HA 0.539 4.877 4.340 -0.002 0.000 0.270 4 R C 0.674 177.005 176.300 0.053 0.000 1.081 4 R CA -0.335 55.790 56.100 0.041 0.000 1.154 4 R CB 0.384 30.701 30.300 0.027 0.000 1.063 4 R HN 0.025 nan 8.270 nan 0.000 0.519 5 S N 2.286 118.013 115.700 0.045 0.000 2.579 5 S HA 0.191 4.660 4.470 -0.002 0.000 0.275 5 S C 0.419 175.035 174.600 0.026 0.000 1.345 5 S CA -0.846 57.392 58.200 0.063 0.000 1.031 5 S CB 0.486 63.711 63.200 0.041 0.000 0.892 5 S HN 0.468 nan 8.310 nan 0.000 0.529 6 L N 1.827 123.060 121.223 0.015 0.000 2.375 6 L HA 0.406 4.744 4.340 -0.002 0.000 0.271 6 L C -0.053 176.783 176.870 -0.057 0.000 1.107 6 L CA -0.952 53.809 54.840 -0.131 0.000 0.806 6 L CB 0.506 42.304 42.059 -0.435 0.000 1.146 6 L HN 0.564 nan 8.230 nan 0.000 0.447 7 I N 3.301 123.809 120.570 -0.102 0.000 2.304 7 I HA 0.223 4.392 4.170 -0.002 0.000 0.291 7 I C -0.051 175.994 176.117 -0.119 0.000 1.018 7 I CA -0.318 60.941 61.300 -0.068 0.000 1.260 7 I CB 1.366 39.330 38.000 -0.061 0.000 1.390 7 I HN 0.169 nan 8.210 nan 0.000 0.475 8 V N 5.723 125.580 119.914 -0.095 0.000 2.347 8 V HA 0.285 4.404 4.120 -0.002 0.000 0.280 8 V C 0.521 176.521 176.094 -0.157 0.000 1.021 8 V CA -0.519 61.687 62.300 -0.156 0.000 0.847 8 V CB 1.633 33.347 31.823 -0.180 0.000 0.990 8 V HN 0.804 nan 8.190 nan 0.000 0.444 9 T N 3.756 118.214 114.554 -0.159 0.000 2.909 9 T HA 0.615 4.964 4.350 -0.002 0.000 0.286 9 T C -0.124 174.464 174.700 -0.187 0.000 1.002 9 T CA 0.214 62.221 62.100 -0.156 0.000 1.074 9 T CB 1.365 70.157 68.868 -0.126 0.000 0.984 9 T HN 0.941 nan 8.240 nan 0.000 0.495 10 T N 2.988 117.416 114.554 -0.211 0.000 2.648 10 T HA 0.668 5.016 4.350 -0.002 0.000 0.304 10 T C -1.869 172.678 174.700 -0.255 0.000 1.312 10 T CA -0.644 61.313 62.100 -0.238 0.000 1.023 10 T CB 0.979 69.682 68.868 -0.275 0.000 1.612 10 T HN 0.674 nan 8.240 nan 0.000 0.487 11 I N 1.280 121.683 120.570 -0.279 0.000 2.827 11 I HA 0.516 4.685 4.170 -0.002 0.000 0.298 11 I C -1.227 174.759 176.117 -0.220 0.000 1.235 11 I CA -1.280 59.849 61.300 -0.285 0.000 1.021 11 I CB 1.783 39.490 38.000 -0.488 0.000 1.259 11 I HN 0.624 nan 8.210 nan 0.000 0.427 12 L N 5.625 126.741 121.223 -0.178 0.000 2.477 12 L HA 0.272 4.610 4.340 -0.002 0.000 0.272 12 L C -0.554 176.276 176.870 -0.067 0.000 1.157 12 L CA 0.568 55.314 54.840 -0.158 0.000 0.889 12 L CB 0.125 42.085 42.059 -0.165 0.000 1.158 12 L HN 0.483 nan 8.230 nan 0.000 0.473 13 E N 2.745 122.922 120.200 -0.038 0.000 2.539 13 E HA 0.100 4.448 4.350 -0.002 0.000 0.332 13 E C -0.972 175.645 176.600 0.028 0.000 0.910 13 E CA -0.407 56.030 56.400 0.061 0.000 0.785 13 E CB 1.027 30.812 29.700 0.142 0.000 1.406 13 E HN 0.508 nan 8.360 nan 0.000 0.391 14 E N 5.284 125.432 120.200 -0.086 0.000 2.360 14 E HA 0.218 4.567 4.350 -0.002 0.000 0.269 14 E C -1.700 174.449 176.600 -0.751 0.000 1.022 14 E CA -1.558 54.638 56.400 -0.341 0.000 0.887 14 E CB 0.818 30.375 29.700 -0.239 0.000 0.990 14 E HN 0.270 nan 8.360 nan 0.000 0.426 15 P HA 0.081 nan 4.420 nan 0.000 0.262 15 P C -0.417 176.395 177.300 -0.814 0.000 1.651 15 P CA -0.006 62.508 63.100 -0.977 0.000 1.119 15 P CB -0.039 30.979 31.700 -1.137 0.000 1.552 16 Y N -0.281 119.770 120.300 -0.416 0.000 2.269 16 Y HA 0.089 4.637 4.550 -0.003 0.000 0.294 16 Y C 1.338 177.048 175.900 -0.318 0.000 1.120 16 Y CA 0.679 58.631 58.100 -0.246 0.000 1.159 16 Y CB 0.044 38.452 38.460 -0.087 0.000 1.024 16 Y HN -0.248 nan 8.280 nan 0.000 0.532 17 V N 2.011 121.857 119.914 -0.114 0.000 2.711 17 V HA 0.468 4.587 4.120 -0.002 0.000 0.304 17 V C -0.867 175.127 176.094 -0.168 0.000 1.097 17 V CA -1.012 61.192 62.300 -0.159 0.000 0.906 17 V CB 2.038 33.773 31.823 -0.147 0.000 1.015 17 V HN 0.157 nan 8.190 nan 0.000 0.427 18 L N 0.540 121.675 121.223 -0.147 0.000 2.671 18 L HA 0.745 5.084 4.340 -0.002 0.000 0.259 18 L C -1.255 175.556 176.870 -0.098 0.000 1.021 18 L CA -0.952 53.792 54.840 -0.161 0.000 0.871 18 L CB 2.033 44.045 42.059 -0.078 0.000 1.472 18 L HN 0.389 nan 8.230 nan 0.000 0.410 19 F N 1.296 121.255 119.950 0.015 0.000 2.504 19 F HA 0.301 4.827 4.527 -0.002 0.000 0.369 19 F C 0.926 176.685 175.800 -0.067 0.000 1.082 19 F CA -0.119 57.814 58.000 -0.111 0.000 1.216 19 F CB 0.873 39.793 39.000 -0.133 0.000 1.108 19 F HN 0.472 nan 8.300 nan 0.000 0.554 20 K N 4.550 125.008 120.400 0.098 0.000 2.350 20 K HA 0.144 4.463 4.320 -0.002 0.000 0.279 20 K C -0.468 176.159 176.600 0.046 0.000 1.027 20 K CA -0.389 55.946 56.287 0.081 0.000 0.969 20 K CB 0.559 33.098 32.500 0.065 0.000 0.954 20 K HN 0.570 nan 8.250 nan 0.000 0.474 21 K N 1.819 122.251 120.400 0.053 0.000 2.143 21 K HA 0.252 4.571 4.320 -0.002 0.000 0.272 21 K C -0.734 175.869 176.600 0.005 0.000 1.001 21 K CA -0.467 55.833 56.287 0.021 0.000 0.915 21 K CB 1.730 34.251 32.500 0.035 0.000 1.047 21 K HN 0.512 nan 8.250 nan 0.000 0.458 22 S N 0.548 116.236 115.700 -0.021 0.000 2.565 22 S HA 0.055 4.524 4.470 -0.002 0.000 0.274 22 S C -0.301 174.277 174.600 -0.037 0.000 1.144 22 S CA -0.730 57.455 58.200 -0.024 0.000 0.849 22 S CB 0.892 64.074 63.200 -0.031 0.000 1.103 22 S HN 0.795 nan 8.310 nan 0.000 0.455 23 D N 1.708 122.093 120.400 -0.026 0.000 2.162 23 D HA 0.019 4.657 4.640 -0.002 0.000 0.203 23 D C -0.041 176.238 176.300 -0.035 0.000 0.967 23 D CA 0.676 54.660 54.000 -0.027 0.000 0.840 23 D CB -0.039 40.752 40.800 -0.015 0.000 0.972 23 D HN 0.211 nan 8.370 nan 0.000 0.482 24 K N 1.722 122.103 120.400 -0.032 0.000 2.144 24 K HA 0.371 4.689 4.320 -0.002 0.000 0.270 24 K C -2.349 174.201 176.600 -0.083 0.000 1.005 24 K CA -2.199 54.069 56.287 -0.032 0.000 0.932 24 K CB 0.686 33.184 32.500 -0.003 0.000 1.021 24 K HN -0.003 nan 8.250 nan 0.000 0.462 25 P HA 0.041 nan 4.420 nan 0.000 0.264 25 P C -0.526 176.493 177.300 -0.469 0.000 1.183 25 P CA 0.301 63.226 63.100 -0.292 0.000 0.763 25 P CB 0.398 31.957 31.700 -0.236 0.000 0.807 26 L N 3.924 124.808 121.223 -0.565 0.000 2.325 26 L HA 0.513 4.852 4.340 -0.002 0.000 0.278 26 L C -0.332 176.124 176.870 -0.690 0.000 1.023 26 L CA -0.744 53.825 54.840 -0.452 0.000 0.811 26 L CB 0.902 42.825 42.059 -0.227 0.000 1.249 26 L HN 0.386 nan 8.230 nan 0.000 0.431 27 Y N -0.016 120.280 120.300 -0.008 0.000 2.576 27 Y HA 0.667 5.215 4.550 -0.002 0.000 0.346 27 Y C 0.914 176.828 175.900 0.024 0.000 1.018 27 Y CA -0.107 57.994 58.100 0.002 0.000 1.050 27 Y CB 1.761 40.221 38.460 -0.000 0.000 1.280 27 Y HN 0.786 nan 8.280 nan 0.000 0.474 28 G N 1.569 110.494 108.800 0.209 0.000 2.594 28 G HA2 -0.392 3.566 3.960 -0.002 0.000 0.297 28 G HA3 -0.392 3.566 3.960 -0.002 0.000 0.297 28 G C 0.707 175.720 174.900 0.188 0.000 1.273 28 G CA 0.670 45.862 45.100 0.154 0.000 0.974 28 G HN 0.728 nan 8.290 nan 0.000 0.552 29 N N 0.953 119.739 118.700 0.143 0.000 2.453 29 N HA -0.049 4.690 4.740 -0.002 0.000 0.183 29 N C 1.594 177.250 175.510 0.244 0.000 1.041 29 N CA 1.439 54.622 53.050 0.221 0.000 0.900 29 N CB -0.321 38.215 38.487 0.083 0.000 0.961 29 N HN 0.631 nan 8.380 nan 0.000 0.443 30 D N 0.727 121.219 120.400 0.153 0.000 2.371 30 D HA 0.005 4.643 4.640 -0.002 0.000 0.221 30 D C 1.494 177.837 176.300 0.071 0.000 0.986 30 D CA 0.376 54.446 54.000 0.115 0.000 0.899 30 D CB 0.182 41.033 40.800 0.084 0.000 0.902 30 D HN 0.149 nan 8.370 nan 0.000 0.530 31 R N -1.094 119.427 120.500 0.035 0.000 2.236 31 R HA 0.098 4.436 4.340 -0.002 0.000 0.208 31 R C -0.085 176.021 176.300 -0.323 0.000 1.036 31 R CA 0.392 56.377 56.100 -0.193 0.000 1.001 31 R CB 0.145 30.236 30.300 -0.349 0.000 0.896 31 R HN 0.153 nan 8.270 nan 0.000 0.464 32 F N 0.169 120.175 119.950 0.093 0.000 2.575 32 F HA 0.347 4.872 4.527 -0.002 0.000 0.330 32 F C 0.129 175.947 175.800 0.030 0.000 1.056 32 F CA -1.156 56.872 58.000 0.047 0.000 0.964 32 F CB 1.599 40.596 39.000 -0.006 0.000 1.258 32 F HN -0.086 nan 8.300 nan 0.000 0.484 33 E N -0.210 120.093 120.200 0.171 0.000 2.437 33 E HA 0.792 5.140 4.350 -0.002 0.000 0.280 33 E C -0.796 175.643 176.600 -0.268 0.000 1.044 33 E CA -1.327 55.111 56.400 0.063 0.000 0.826 33 E CB 2.233 32.062 29.700 0.215 0.000 1.358 33 E HN 1.012 nan 8.360 nan 0.000 0.459 34 G N -0.395 107.945 108.800 -0.767 0.000 2.353 34 G HA2 -0.149 3.810 3.960 -0.002 0.000 0.424 34 G HA3 -0.149 3.810 3.960 -0.002 0.000 0.424 34 G C -0.506 173.523 174.900 -1.452 0.000 1.320 34 G CA -0.309 43.768 45.100 -1.705 0.000 0.995 34 G HN 0.684 nan 8.290 nan 0.000 0.580 35 Y N -0.097 119.255 120.300 -1.580 0.000 2.081 35 Y HA -0.189 4.359 4.550 -0.002 0.000 0.280 35 Y C 3.063 178.811 175.900 -0.252 0.000 1.163 35 Y CA 3.271 60.992 58.100 -0.632 0.000 1.135 35 Y CB -0.389 38.006 38.460 -0.108 0.000 0.970 35 Y HN 0.584 nan 8.280 nan 0.000 0.498 36 C N 0.012 119.307 119.300 -0.009 0.000 2.432 36 C HA -0.106 4.352 4.460 -0.002 0.000 0.280 36 C C 2.606 177.462 174.990 -0.222 0.000 1.353 36 C CA 0.391 59.349 59.018 -0.101 0.000 1.766 36 C CB -1.329 26.411 27.740 0.000 0.000 1.924 36 C HN 0.597 nan 8.230 nan 0.000 0.509 37 I N 1.080 121.521 120.570 -0.215 0.000 2.353 37 I HA -0.083 4.086 4.170 -0.002 0.000 0.248 37 I C 2.073 178.126 176.117 -0.105 0.000 1.119 37 I CA 1.588 62.804 61.300 -0.140 0.000 1.417 37 I CB -1.390 36.570 38.000 -0.067 0.000 1.078 37 I HN 0.291 nan 8.210 nan 0.000 0.421 38 D N 0.754 121.082 120.400 -0.119 0.000 2.117 38 D HA -0.143 4.496 4.640 -0.002 0.000 0.198 38 D C 2.176 178.379 176.300 -0.162 0.000 0.982 38 D CA 0.821 54.788 54.000 -0.055 0.000 0.828 38 D CB -0.199 40.632 40.800 0.053 0.000 0.967 38 D HN 0.160 nan 8.370 nan 0.000 0.464 39 L N 0.690 121.727 121.223 -0.309 0.000 2.017 39 L HA -0.118 4.221 4.340 -0.002 0.000 0.208 39 L C 2.101 178.820 176.870 -0.252 0.000 1.073 39 L CA 1.366 56.002 54.840 -0.340 0.000 0.745 39 L CB -0.851 40.896 42.059 -0.520 0.000 0.894 39 L HN 0.025 nan 8.230 nan 0.000 0.432 40 L N -0.044 121.019 121.223 -0.267 0.000 2.042 40 L HA -0.233 4.105 4.340 -0.002 0.000 0.210 40 L C 2.732 179.420 176.870 -0.303 0.000 1.076 40 L CA 2.127 56.778 54.840 -0.314 0.000 0.749 40 L CB -0.848 40.965 42.059 -0.410 0.000 0.893 40 L HN 0.413 nan 8.230 nan 0.000 0.432 41 R N -0.722 119.685 120.500 -0.155 0.000 2.083 41 R HA -0.163 4.175 4.340 -0.002 0.000 0.237 41 R C 2.148 178.395 176.300 -0.088 0.000 1.137 41 R CA 1.667 57.751 56.100 -0.027 0.000 0.951 41 R CB -0.193 30.134 30.300 0.044 0.000 0.851 41 R HN 0.449 nan 8.270 nan 0.000 0.434 42 E N 0.737 120.877 120.200 -0.099 0.000 2.077 42 E HA -0.203 4.145 4.350 -0.002 0.000 0.193 42 E C 2.153 178.680 176.600 -0.121 0.000 0.989 42 E CA 1.107 57.453 56.400 -0.090 0.000 0.800 42 E CB -0.206 29.448 29.700 -0.076 0.000 0.746 42 E HN 0.434 nan 8.360 nan 0.000 0.452 43 L N 1.329 122.469 121.223 -0.138 0.000 2.042 43 L HA -0.208 4.131 4.340 -0.002 0.000 0.210 43 L C 2.777 179.440 176.870 -0.345 0.000 1.076 43 L CA 1.618 56.398 54.840 -0.100 0.000 0.749 43 L CB -0.723 41.349 42.059 0.021 0.000 0.893 43 L HN 0.166 nan 8.230 nan 0.000 0.432 44 S N -0.891 114.400 115.700 -0.682 0.000 2.382 44 S HA -0.188 4.280 4.470 -0.002 0.000 0.228 44 S C 1.993 176.226 174.600 -0.612 0.000 1.027 44 S CA 1.583 59.005 58.200 -1.296 0.000 0.991 44 S CB -0.851 61.963 63.200 -0.643 0.000 0.823 44 S HN 0.595 nan 8.310 nan 0.000 0.469 45 T N -0.161 114.218 114.554 -0.293 0.000 2.978 45 T HA 0.269 4.618 4.350 -0.002 0.000 0.262 45 T C 1.853 176.489 174.700 -0.107 0.000 1.063 45 T CA 0.593 62.599 62.100 -0.155 0.000 1.140 45 T CB -0.619 68.197 68.868 -0.086 0.000 0.886 45 T HN 0.415 nan 8.240 nan 0.000 0.470 46 I N 0.775 121.286 120.570 -0.099 0.000 2.286 46 I HA 0.032 4.200 4.170 -0.002 0.000 0.245 46 I C 2.244 178.358 176.117 -0.005 0.000 1.104 46 I CA 1.190 62.468 61.300 -0.036 0.000 1.397 46 I CB -0.167 37.825 38.000 -0.015 0.000 1.072 46 I HN 0.194 nan 8.210 nan 0.000 0.417 47 L N 0.142 121.365 121.223 -0.001 0.000 2.446 47 L HA 0.228 4.567 4.340 -0.002 0.000 0.219 47 L C 1.060 178.011 176.870 0.135 0.000 1.116 47 L CA 0.382 55.297 54.840 0.125 0.000 0.844 47 L CB -0.342 41.915 42.059 0.330 0.000 0.970 47 L HN 0.450 nan 8.230 nan 0.000 0.457 48 G N 1.498 110.295 108.800 -0.005 0.000 2.401 48 G HA2 -0.274 3.684 3.960 -0.002 0.000 0.283 48 G HA3 -0.274 3.684 3.960 -0.002 0.000 0.283 48 G C -0.359 174.632 174.900 0.151 0.000 1.117 48 G CA 0.160 45.278 45.100 0.030 0.000 1.051 48 G HN 0.314 nan 8.290 nan 0.000 0.510 49 F N -0.995 119.013 119.950 0.096 0.000 2.626 49 F HA 0.912 5.437 4.527 -0.003 0.000 0.311 49 F C -0.001 175.873 175.800 0.124 0.000 1.088 49 F CA -1.044 57.017 58.000 0.102 0.000 0.949 49 F CB 1.019 40.075 39.000 0.094 0.000 1.322 49 F HN 0.502 nan 8.300 nan 0.000 0.461 50 T N -0.312 114.485 114.554 0.405 0.000 2.952 50 T HA 0.841 5.189 4.350 -0.002 0.000 0.286 50 T C -1.186 173.761 174.700 0.411 0.000 1.024 50 T CA -0.486 61.752 62.100 0.229 0.000 1.029 50 T CB 1.975 70.872 68.868 0.049 0.000 1.094 50 T HN 1.229 nan 8.240 nan 0.000 0.515 51 Y N -2.176 118.221 120.300 0.161 0.000 2.725 51 Y HA 0.799 5.347 4.550 -0.002 0.000 0.333 51 Y C -1.373 174.557 175.900 0.050 0.000 1.242 51 Y CA -1.339 56.825 58.100 0.106 0.000 1.059 51 Y CB 1.099 39.660 38.460 0.169 0.000 1.306 51 Y HN 0.742 nan 8.280 nan 0.000 0.454 52 E N 1.424 121.735 120.200 0.184 0.000 2.314 52 E HA 0.553 4.902 4.350 -0.002 0.000 0.272 52 E C -1.474 175.202 176.600 0.127 0.000 0.884 52 E CA -0.891 55.570 56.400 0.103 0.000 0.753 52 E CB 3.162 32.892 29.700 0.051 0.000 1.213 52 E HN 0.575 nan 8.360 nan 0.000 0.432 53 I N 2.549 123.163 120.570 0.074 0.000 2.365 53 I HA 0.348 4.517 4.170 -0.002 0.000 0.291 53 I C 0.156 176.200 176.117 -0.122 0.000 1.004 53 I CA -0.419 60.808 61.300 -0.121 0.000 1.311 53 I CB 0.920 38.649 38.000 -0.452 0.000 1.401 53 I HN 0.259 nan 8.210 nan 0.000 0.491 54 R N 7.187 127.597 120.500 -0.149 0.000 2.686 54 R HA 0.611 4.950 4.340 -0.002 0.000 0.286 54 R C -1.820 174.406 176.300 -0.123 0.000 0.969 54 R CA -0.723 55.331 56.100 -0.076 0.000 0.898 54 R CB 1.578 31.850 30.300 -0.048 0.000 1.183 54 R HN 0.622 nan 8.270 nan 0.000 0.456 55 L N 4.227 125.423 121.223 -0.045 0.000 2.276 55 L HA 0.290 4.628 4.340 -0.002 0.000 0.286 55 L C 0.577 177.419 176.870 -0.048 0.000 1.061 55 L CA -1.011 53.795 54.840 -0.057 0.000 0.807 55 L CB 1.681 43.766 42.059 0.042 0.000 1.177 55 L HN 0.475 nan 8.230 nan 0.000 0.429 56 V N 4.182 124.043 119.914 -0.089 0.000 2.583 56 V HA -0.155 3.963 4.120 -0.002 0.000 0.302 56 V C 1.409 177.485 176.094 -0.029 0.000 1.033 56 V CA 0.555 62.812 62.300 -0.070 0.000 1.194 56 V CB 0.831 32.590 31.823 -0.106 0.000 0.879 56 V HN 0.921 nan 8.190 nan 0.000 0.482 57 E N 3.890 124.084 120.200 -0.009 0.000 2.070 57 E HA -0.217 4.132 4.350 -0.002 0.000 0.197 57 E C 1.530 178.140 176.600 0.016 0.000 1.004 57 E CA 2.108 58.515 56.400 0.011 0.000 0.805 57 E CB -0.033 29.675 29.700 0.014 0.000 0.744 57 E HN 1.066 nan 8.360 nan 0.000 0.451 58 D N -1.560 118.850 120.400 0.015 0.000 2.340 58 D HA 0.044 4.683 4.640 -0.002 0.000 0.220 58 D C 1.089 177.404 176.300 0.025 0.000 1.039 58 D CA 0.755 54.771 54.000 0.026 0.000 0.866 58 D CB -0.122 40.700 40.800 0.036 0.000 0.913 58 D HN 0.258 nan 8.370 nan 0.000 0.523 59 G N 0.249 109.052 108.800 0.004 0.000 2.203 59 G HA2 -0.334 3.624 3.960 -0.002 0.000 0.263 59 G HA3 -0.334 3.624 3.960 -0.002 0.000 0.263 59 G C 0.034 174.932 174.900 -0.003 0.000 1.012 59 G CA 0.599 45.695 45.100 -0.006 0.000 0.749 59 G HN 0.520 nan 8.290 nan 0.000 0.512 60 K N -1.757 118.644 120.400 0.002 0.000 2.281 60 K HA 0.622 4.941 4.320 -0.002 0.000 0.242 60 K C 0.577 177.187 176.600 0.017 0.000 0.971 60 K CA -1.122 55.204 56.287 0.064 0.000 0.834 60 K CB 1.246 33.815 32.500 0.116 0.000 1.181 60 K HN -0.019 nan 8.250 nan 0.000 0.435 61 Y N 0.587 120.931 120.300 0.072 0.000 2.153 61 Y HA 0.079 4.628 4.550 -0.002 0.000 0.289 61 Y C 1.113 177.083 175.900 0.117 0.000 1.119 61 Y CA 1.255 59.396 58.100 0.069 0.000 1.116 61 Y CB 0.476 38.977 38.460 0.069 0.000 1.004 61 Y HN 0.786 nan 8.280 nan 0.000 0.501 62 G N -0.816 108.192 108.800 0.348 0.000 2.177 62 G HA2 0.487 4.446 3.960 -0.002 0.000 0.202 62 G HA3 0.487 4.446 3.960 -0.002 0.000 0.202 62 G C -1.720 173.473 174.900 0.489 0.000 1.581 62 G CA -0.466 44.869 45.100 0.392 0.000 0.983 62 G HN 0.443 nan 8.290 nan 0.000 0.689 63 A N 1.910 124.932 122.820 0.336 0.000 2.566 63 A HA 0.917 5.236 4.320 -0.002 0.000 0.292 63 A C -0.391 176.898 177.584 -0.493 0.000 1.112 63 A CA -0.601 51.416 52.037 -0.033 0.000 0.707 63 A CB 1.984 20.980 19.000 -0.007 0.000 1.302 63 A HN 1.091 nan 8.150 nan 0.000 0.409 64 Q N 0.861 120.074 119.800 -0.979 0.000 2.256 64 Q HA 0.280 4.618 4.340 -0.002 0.000 0.254 64 Q C -0.842 174.897 176.000 -0.434 0.000 0.916 64 Q CA -0.552 54.644 55.803 -1.012 0.000 0.932 64 Q CB 0.988 28.982 28.738 -1.240 0.000 1.207 64 Q HN 0.742 nan 8.270 nan 0.000 0.426 65 D N 2.800 123.027 120.400 -0.289 0.000 2.390 65 D HA -0.051 4.587 4.640 -0.002 0.000 0.249 65 D C 0.016 176.247 176.300 -0.116 0.000 1.144 65 D CA 0.046 53.962 54.000 -0.140 0.000 0.880 65 D CB 1.098 41.849 40.800 -0.081 0.000 1.182 65 D HN 0.649 nan 8.370 nan 0.000 0.451 66 D N 2.843 123.203 120.400 -0.065 0.000 2.123 66 D HA -0.131 4.507 4.640 -0.002 0.000 0.196 66 D C 1.867 178.149 176.300 -0.031 0.000 0.992 66 D CA 0.990 54.966 54.000 -0.040 0.000 0.833 66 D CB 0.345 41.146 40.800 0.002 0.000 0.954 66 D HN 0.253 nan 8.370 nan 0.000 0.455 67 V N 2.253 122.153 119.914 -0.023 0.000 2.267 67 V HA -0.240 3.878 4.120 -0.002 0.000 0.228 67 V C 1.875 177.958 176.094 -0.019 0.000 1.040 67 V CA 2.059 64.350 62.300 -0.014 0.000 1.010 67 V CB -0.867 30.952 31.823 -0.007 0.000 0.649 67 V HN 0.197 nan 8.190 nan 0.000 0.464 68 N N 1.213 119.901 118.700 -0.019 0.000 2.573 68 N HA 0.078 4.817 4.740 -0.002 0.000 0.187 68 N C 1.323 176.818 175.510 -0.025 0.000 1.107 68 N CA 1.101 54.142 53.050 -0.015 0.000 0.918 68 N CB -0.391 38.092 38.487 -0.006 0.000 0.966 68 N HN 0.713 nan 8.380 nan 0.000 0.448 69 G N -1.061 107.705 108.800 -0.057 0.000 2.175 69 G HA2 -0.376 3.583 3.960 -0.002 0.000 0.265 69 G HA3 -0.376 3.583 3.960 -0.002 0.000 0.265 69 G C -0.250 174.583 174.900 -0.111 0.000 0.979 69 G CA 0.563 45.607 45.100 -0.093 0.000 0.663 69 G HN 0.553 nan 8.290 nan 0.000 0.533 70 Q N -1.304 118.458 119.800 -0.065 0.000 2.306 70 Q HA 0.471 4.810 4.340 -0.002 0.000 0.241 70 Q C 0.044 176.012 176.000 -0.053 0.000 0.948 70 Q CA -0.524 55.283 55.803 0.005 0.000 0.886 70 Q CB 0.760 29.524 28.738 0.044 0.000 1.227 70 Q HN 0.421 nan 8.270 nan 0.000 0.457 71 W N 1.519 122.828 121.300 0.014 0.000 2.332 71 W HA 0.191 4.849 4.660 -0.003 0.000 0.351 71 W C 0.414 176.946 176.519 0.021 0.000 1.195 71 W CA -0.041 57.316 57.345 0.021 0.000 1.334 71 W CB 0.591 30.061 29.460 0.017 0.000 1.206 71 W HN 0.727 nan 8.180 nan 0.000 0.637 72 N N -0.120 118.763 118.700 0.305 0.000 3.283 72 N HA 0.758 5.497 4.740 -0.002 0.000 0.338 72 N C 0.388 176.014 175.510 0.194 0.000 1.517 72 N CA -0.123 53.039 53.050 0.187 0.000 0.733 72 N CB -0.133 38.425 38.487 0.119 0.000 1.797 72 N HN 0.729 nan 8.380 nan 0.000 0.637 73 G N -0.328 108.545 108.800 0.122 0.000 2.598 73 G HA2 -0.326 3.632 3.960 -0.002 0.000 0.269 73 G HA3 -0.326 3.632 3.960 -0.002 0.000 0.269 73 G C 0.682 175.608 174.900 0.043 0.000 1.289 73 G CA 0.655 45.806 45.100 0.085 0.000 0.926 73 G HN 0.673 nan 8.290 nan 0.000 0.567 74 M N -0.592 119.009 119.600 0.002 0.000 2.159 74 M HA -0.109 4.370 4.480 -0.002 0.000 0.263 74 M C 2.823 179.095 176.300 -0.046 0.000 1.063 74 M CA 1.997 57.270 55.300 -0.045 0.000 1.110 74 M CB -0.553 31.997 32.600 -0.082 0.000 1.374 74 M HN 0.389 nan 8.290 nan 0.000 0.411 75 V N 0.229 120.135 119.914 -0.015 0.000 2.287 75 V HA -0.297 3.822 4.120 -0.002 0.000 0.248 75 V C 2.416 178.451 176.094 -0.097 0.000 1.053 75 V CA 2.125 64.353 62.300 -0.120 0.000 1.027 75 V CB -0.781 30.943 31.823 -0.164 0.000 0.646 75 V HN 0.426 nan 8.190 nan 0.000 0.447 76 R N 0.489 121.010 120.500 0.035 0.000 2.092 76 R HA -0.115 4.223 4.340 -0.002 0.000 0.231 76 R C 2.116 178.424 176.300 0.013 0.000 1.119 76 R CA 1.542 57.677 56.100 0.059 0.000 0.970 76 R CB -0.520 29.858 30.300 0.129 0.000 0.864 76 R HN 0.631 nan 8.270 nan 0.000 0.440 77 E N 0.015 120.212 120.200 -0.004 0.000 2.110 77 E HA -0.179 4.170 4.350 -0.002 0.000 0.193 77 E C 1.924 178.509 176.600 -0.024 0.000 0.988 77 E CA 1.361 57.752 56.400 -0.014 0.000 0.804 77 E CB -0.122 29.558 29.700 -0.033 0.000 0.745 77 E HN 0.357 nan 8.360 nan 0.000 0.458 78 L N 0.581 121.768 121.223 -0.060 0.000 2.072 78 L HA -0.142 4.197 4.340 -0.002 0.000 0.205 78 L C 2.492 179.366 176.870 0.006 0.000 1.079 78 L CA 0.760 55.557 54.840 -0.072 0.000 0.752 78 L CB -0.323 41.641 42.059 -0.158 0.000 0.906 78 L HN 0.117 nan 8.230 nan 0.000 0.436 79 I N 0.082 120.630 120.570 -0.036 0.000 2.163 79 I HA -0.311 3.857 4.170 -0.002 0.000 0.243 79 I C 1.371 177.494 176.117 0.010 0.000 1.085 79 I CA 1.345 62.632 61.300 -0.021 0.000 1.347 79 I CB -0.327 37.639 38.000 -0.055 0.000 1.044 79 I HN 0.280 nan 8.210 nan 0.000 0.408 80 D N -0.304 120.105 120.400 0.016 0.000 2.324 80 D HA -0.006 4.632 4.640 -0.002 0.000 0.235 80 D C 0.142 176.487 176.300 0.076 0.000 1.095 80 D CA 0.289 54.286 54.000 -0.005 0.000 0.871 80 D CB -0.380 40.423 40.800 0.005 0.000 0.906 80 D HN 0.442 nan 8.370 nan 0.000 0.522 81 H N -0.443 118.598 119.070 -0.048 0.000 2.791 81 H HA -0.167 4.388 4.556 -0.003 0.000 0.302 81 H C 0.823 176.125 175.328 -0.044 0.000 1.198 81 H CA 0.339 56.358 56.048 -0.049 0.000 1.145 81 H CB -0.891 28.849 29.762 -0.037 0.000 1.385 81 H HN 0.202 nan 8.280 nan 0.000 0.409 82 K N -0.120 120.313 120.400 0.056 0.000 2.393 82 K HA 0.406 4.725 4.320 -0.002 0.000 0.193 82 K C 0.653 177.238 176.600 -0.025 0.000 1.026 82 K CA 0.702 56.997 56.287 0.014 0.000 1.064 82 K CB 0.907 33.412 32.500 0.007 0.000 0.833 82 K HN 0.323 nan 8.250 nan 0.000 0.521 83 A N 0.434 123.222 122.820 -0.054 0.000 2.574 83 A HA 0.267 4.585 4.320 -0.002 0.000 0.297 83 A C -0.664 176.825 177.584 -0.158 0.000 1.062 83 A CA -0.757 51.218 52.037 -0.103 0.000 0.686 83 A CB 1.266 20.200 19.000 -0.110 0.000 1.285 83 A HN -0.042 nan 8.150 nan 0.000 0.403 84 D N 0.156 120.435 120.400 -0.203 0.000 2.240 84 D HA 0.177 4.816 4.640 -0.002 0.000 0.206 84 D C 0.203 176.325 176.300 -0.297 0.000 0.963 84 D CA 1.323 55.161 54.000 -0.271 0.000 0.863 84 D CB 0.301 40.893 40.800 -0.346 0.000 0.973 84 D HN 0.461 nan 8.370 nan 0.000 0.501 85 L N -0.504 120.547 121.223 -0.286 0.000 2.415 85 L HA 0.617 4.956 4.340 -0.002 0.000 0.256 85 L C -1.137 175.609 176.870 -0.207 0.000 1.010 85 L CA -1.112 53.569 54.840 -0.264 0.000 0.826 85 L CB 2.467 44.325 42.059 -0.335 0.000 1.405 85 L HN -0.280 nan 8.230 nan 0.000 0.410 86 A N 1.525 124.241 122.820 -0.172 0.000 2.340 86 A HA 0.742 5.060 4.320 -0.002 0.000 0.297 86 A C -1.071 176.453 177.584 -0.099 0.000 1.195 86 A CA -0.429 51.524 52.037 -0.141 0.000 0.769 86 A CB 1.216 20.139 19.000 -0.128 0.000 1.163 86 A HN 0.332 nan 8.150 nan 0.000 0.472 87 V N 2.164 122.003 119.914 -0.125 0.000 2.326 87 V HA 0.792 4.911 4.120 -0.002 0.000 0.281 87 V C 0.342 176.377 176.094 -0.098 0.000 1.015 87 V CA 0.548 62.787 62.300 -0.101 0.000 0.823 87 V CB 0.370 32.083 31.823 -0.183 0.000 1.009 87 V HN 1.467 nan 8.190 nan 0.000 0.436 88 A N 6.545 129.359 122.820 -0.010 0.000 2.467 88 A HA 0.826 5.145 4.320 -0.002 0.000 0.301 88 A C -3.031 174.517 177.584 -0.059 0.000 1.126 88 A CA -0.888 51.111 52.037 -0.062 0.000 0.632 88 A CB 1.389 20.306 19.000 -0.139 0.000 1.331 88 A HN 0.427 nan 8.150 nan 0.000 0.482 89 P HA 0.307 nan 4.420 nan 0.000 0.230 89 P C -0.880 175.917 177.300 -0.839 0.000 1.791 89 P CA 0.174 62.541 63.100 -1.222 0.000 1.020 89 P CB -0.348 30.261 31.700 -1.819 0.000 1.977 90 L N 2.059 123.114 121.223 -0.281 0.000 2.261 90 L HA 0.518 4.856 4.340 -0.002 0.000 0.289 90 L C 0.199 177.153 176.870 0.139 0.000 1.059 90 L CA -0.669 54.209 54.840 0.064 0.000 0.816 90 L CB 0.679 42.862 42.059 0.207 0.000 1.191 90 L HN 0.162 nan 8.230 nan 0.000 0.431 91 A N 6.289 129.196 122.820 0.145 0.000 2.488 91 A HA 0.351 4.670 4.320 -0.002 0.000 0.249 91 A C 0.096 177.554 177.584 -0.210 0.000 1.083 91 A CA -0.183 51.894 52.037 0.067 0.000 0.768 91 A CB -0.367 18.652 19.000 0.032 0.000 1.017 91 A HN 0.728 nan 8.150 nan 0.000 0.496 92 I N 3.203 123.485 120.570 -0.481 0.000 2.379 92 I HA 0.275 4.443 4.170 -0.002 0.000 0.290 92 I C 0.780 176.573 176.117 -0.540 0.000 1.063 92 I CA 0.376 61.035 61.300 -1.069 0.000 1.351 92 I CB 0.713 38.227 38.000 -0.811 0.000 1.410 92 I HN 0.787 nan 8.210 nan 0.000 0.505 93 T N 1.786 116.087 114.554 -0.421 0.000 2.906 93 T HA 0.256 4.605 4.350 -0.002 0.000 0.295 93 T C 0.594 175.316 174.700 0.037 0.000 1.061 93 T CA -0.662 61.386 62.100 -0.086 0.000 1.000 93 T CB 1.390 70.283 68.868 0.041 0.000 1.103 93 T HN 0.461 nan 8.240 nan 0.000 0.486 94 Y N 2.650 122.947 120.300 -0.005 0.000 2.114 94 Y HA -0.165 4.384 4.550 -0.002 0.000 0.282 94 Y C 2.466 178.422 175.900 0.094 0.000 1.165 94 Y CA 2.731 60.851 58.100 0.034 0.000 1.148 94 Y CB -0.764 37.711 38.460 0.025 0.000 0.972 94 Y HN 0.566 nan 8.280 nan 0.000 0.504 95 V N -1.085 118.916 119.914 0.145 0.000 2.407 95 V HA -0.244 3.874 4.120 -0.002 0.000 0.248 95 V C 2.241 178.443 176.094 0.181 0.000 1.055 95 V CA 2.136 64.544 62.300 0.179 0.000 1.049 95 V CB -0.846 31.188 31.823 0.351 0.000 0.662 95 V HN 0.310 nan 8.190 nan 0.000 0.455 96 R N 0.440 121.013 120.500 0.123 0.000 2.090 96 R HA -0.028 4.310 4.340 -0.002 0.000 0.228 96 R C 2.376 178.661 176.300 -0.025 0.000 1.110 96 R CA 1.552 57.593 56.100 -0.098 0.000 0.973 96 R CB -0.356 30.041 30.300 0.162 0.000 0.869 96 R HN 0.637 nan 8.270 nan 0.000 0.440 97 E N 0.688 120.948 120.200 0.100 0.000 2.331 97 E HA -0.183 4.165 4.350 -0.002 0.000 0.199 97 E C 1.425 177.967 176.600 -0.096 0.000 1.008 97 E CA 0.935 57.377 56.400 0.070 0.000 0.843 97 E CB 0.088 29.818 29.700 0.050 0.000 0.761 97 E HN 0.326 nan 8.360 nan 0.000 0.507 98 K N 0.242 120.543 120.400 -0.165 0.000 2.296 98 K HA -0.056 4.263 4.320 -0.002 0.000 0.200 98 K C 2.010 178.539 176.600 -0.118 0.000 1.048 98 K CA 1.209 57.407 56.287 -0.148 0.000 0.966 98 K CB 0.382 32.807 32.500 -0.126 0.000 0.754 98 K HN 0.126 nan 8.250 nan 0.000 0.466 99 V N -1.663 118.132 119.914 -0.199 0.000 3.572 99 V HA 0.286 4.405 4.120 -0.002 0.000 0.260 99 V C 0.633 176.563 176.094 -0.275 0.000 1.324 99 V CA -0.400 61.751 62.300 -0.248 0.000 1.068 99 V CB -0.353 31.218 31.823 -0.420 0.000 0.837 99 V HN 0.189 nan 8.190 nan 0.000 0.450 100 I N -2.713 117.667 120.570 -0.316 0.000 3.174 100 I HA 0.785 4.953 4.170 -0.002 0.000 0.313 100 I C -1.564 174.354 176.117 -0.332 0.000 1.155 100 I CA -0.816 60.276 61.300 -0.347 0.000 0.977 100 I CB 2.214 39.913 38.000 -0.502 0.000 1.248 100 I HN -0.192 nan 8.210 nan 0.000 0.453 101 D N 1.507 121.702 120.400 -0.341 0.000 2.228 101 D HA 0.619 5.257 4.640 -0.002 0.000 0.247 101 D C -1.309 174.759 176.300 -0.385 0.000 0.995 101 D CA 0.174 54.041 54.000 -0.221 0.000 0.903 101 D CB 1.961 42.699 40.800 -0.104 0.000 1.205 101 D HN 0.354 nan 8.370 nan 0.000 0.459 102 F N 0.001 119.934 119.950 -0.028 0.000 2.563 102 F HA 0.298 4.823 4.527 -0.002 0.000 0.316 102 F C 0.988 176.799 175.800 0.018 0.000 1.076 102 F CA -0.869 57.128 58.000 -0.005 0.000 0.921 102 F CB 1.630 40.625 39.000 -0.009 0.000 1.209 102 F HN 0.162 nan 8.300 nan 0.000 0.462 103 S N 1.523 117.374 115.700 0.252 0.000 2.661 103 S HA 0.429 4.898 4.470 -0.002 0.000 0.265 103 S C -0.107 174.598 174.600 0.174 0.000 1.225 103 S CA -0.999 57.309 58.200 0.180 0.000 0.986 103 S CB 0.669 63.980 63.200 0.185 0.000 1.008 103 S HN 0.409 nan 8.310 nan 0.000 0.565 104 K N 1.830 122.309 120.400 0.131 0.000 2.276 104 K HA 0.292 4.610 4.320 -0.002 0.000 0.259 104 K C -2.271 174.390 176.600 0.102 0.000 1.001 104 K CA -1.711 54.631 56.287 0.092 0.000 0.927 104 K CB -0.275 32.272 32.500 0.078 0.000 0.969 104 K HN 0.553 nan 8.250 nan 0.000 0.490 105 P HA 0.018 nan 4.420 nan 0.000 0.271 105 P C -0.011 177.324 177.300 0.058 0.000 1.218 105 P CA 0.044 63.114 63.100 -0.049 0.000 0.780 105 P CB 0.189 31.805 31.700 -0.140 0.000 0.901 106 F N 0.091 120.114 119.950 0.123 0.000 2.678 106 F HA 0.568 5.094 4.527 -0.002 0.000 0.305 106 F C 0.446 176.336 175.800 0.151 0.000 1.090 106 F CA -0.598 57.495 58.000 0.155 0.000 1.272 106 F CB 0.260 39.391 39.000 0.218 0.000 1.060 106 F HN 0.125 nan 8.300 nan 0.000 0.576 107 M N 1.364 120.884 119.600 -0.133 0.000 2.449 107 M HA 0.382 4.861 4.480 -0.002 0.000 0.291 107 M C -1.608 174.494 176.300 -0.330 0.000 1.148 107 M CA -0.333 54.880 55.300 -0.145 0.000 0.925 107 M CB 2.114 34.682 32.600 -0.053 0.000 1.767 107 M HN 0.139 nan 8.290 nan 0.000 0.503 108 T N 2.385 116.772 114.554 -0.279 0.000 2.918 108 T HA 0.912 5.261 4.350 -0.002 0.000 0.286 108 T C -0.440 174.052 174.700 -0.347 0.000 1.026 108 T CA -0.683 61.233 62.100 -0.308 0.000 1.031 108 T CB 1.696 70.446 68.868 -0.197 0.000 1.046 108 T HN 0.864 nan 8.240 nan 0.000 0.479 109 L N -1.752 119.252 121.223 -0.364 0.000 3.042 109 L HA 0.994 5.332 4.340 -0.002 0.000 0.282 109 L C -0.549 176.155 176.870 -0.277 0.000 1.032 109 L CA -1.246 53.402 54.840 -0.321 0.000 1.001 109 L CB 1.080 42.883 42.059 -0.427 0.000 1.587 109 L HN 1.091 nan 8.230 nan 0.000 0.368 110 G N -0.152 108.505 108.800 -0.237 0.000 2.673 110 G HA2 0.617 4.576 3.960 -0.002 0.000 0.292 110 G HA3 0.617 4.576 3.960 -0.002 0.000 0.292 110 G C -1.521 173.240 174.900 -0.231 0.000 1.450 110 G CA -0.880 44.072 45.100 -0.246 0.000 0.837 110 G HN 0.676 nan 8.290 nan 0.000 0.505 111 I N 1.107 121.491 120.570 -0.311 0.000 2.634 111 I HA 0.433 4.602 4.170 -0.002 0.000 0.284 111 I C 0.830 176.828 176.117 -0.199 0.000 1.124 111 I CA 0.476 61.611 61.300 -0.275 0.000 1.417 111 I CB 1.461 39.207 38.000 -0.424 0.000 1.396 111 I HN 0.451 nan 8.210 nan 0.000 0.571 112 S N 5.274 120.902 115.700 -0.120 0.000 2.790 112 S HA 0.671 5.140 4.470 -0.002 0.000 0.292 112 S C -0.996 173.573 174.600 -0.051 0.000 1.197 112 S CA -0.662 57.494 58.200 -0.073 0.000 0.851 112 S CB 1.186 64.362 63.200 -0.039 0.000 1.217 112 S HN 0.377 nan 8.310 nan 0.000 0.526 113 I N 2.254 122.811 120.570 -0.022 0.000 2.404 113 I HA 0.502 4.670 4.170 -0.002 0.000 0.293 113 I C -0.982 175.174 176.117 0.066 0.000 0.992 113 I CA -0.700 60.591 61.300 -0.015 0.000 1.149 113 I CB 1.724 39.693 38.000 -0.052 0.000 1.315 113 I HN 0.412 nan 8.210 nan 0.000 0.446 114 L N 7.820 129.120 121.223 0.129 0.000 2.307 114 L HA 0.612 4.950 4.340 -0.002 0.000 0.284 114 L C -1.365 175.685 176.870 0.301 0.000 1.023 114 L CA -0.022 54.948 54.840 0.217 0.000 0.810 114 L CB 1.052 43.286 42.059 0.292 0.000 1.231 114 L HN 0.510 nan 8.230 nan 0.000 0.423 115 Y N 3.326 123.681 120.300 0.091 0.000 2.764 115 Y HA 0.536 5.084 4.550 -0.003 0.000 0.331 115 Y C -0.788 175.154 175.900 0.069 0.000 1.280 115 Y CA -1.426 56.721 58.100 0.078 0.000 1.065 115 Y CB 1.370 39.857 38.460 0.045 0.000 1.319 115 Y HN 0.627 nan 8.280 nan 0.000 0.453 116 R N 2.210 122.404 120.500 -0.510 0.000 2.615 116 R HA 0.371 4.709 4.340 -0.002 0.000 0.270 116 R C -0.497 175.632 176.300 -0.285 0.000 1.081 116 R CA -0.739 55.135 56.100 -0.376 0.000 1.154 116 R CB 0.699 30.727 30.300 -0.453 0.000 1.063 116 R HN 0.509 nan 8.270 nan 0.000 0.519 117 K N -0.039 120.279 120.400 -0.135 0.000 2.118 117 K HA 0.192 4.510 4.320 -0.002 0.000 0.240 117 K C 0.750 177.302 176.600 -0.080 0.000 1.035 117 K CA 0.367 56.614 56.287 -0.068 0.000 0.899 117 K CB 0.549 33.030 32.500 -0.032 0.000 1.085 117 K HN 0.810 nan 8.250 nan 0.000 0.498 118 G N 0.837 109.617 108.800 -0.033 0.000 2.198 118 G HA2 -0.265 3.694 3.960 -0.002 0.000 0.260 118 G HA3 -0.265 3.694 3.960 -0.002 0.000 0.260 118 G C 0.088 174.979 174.900 -0.014 0.000 1.025 118 G CA 0.889 45.975 45.100 -0.022 0.000 0.769 118 G HN 0.711 nan 8.290 nan 0.000 0.507 119 T N -3.152 111.406 114.554 0.007 0.000 2.940 119 T HA 0.790 5.139 4.350 -0.002 0.000 0.288 119 T C -0.886 173.868 174.700 0.090 0.000 1.045 119 T CA -0.709 61.427 62.100 0.060 0.000 1.018 119 T CB 2.642 71.591 68.868 0.135 0.000 1.151 119 T HN 0.012 nan 8.240 nan 0.000 0.529 120 P HA 0.273 nan 4.420 nan 0.000 0.249 120 P C -0.033 177.310 177.300 0.071 0.000 1.229 120 P CA -0.154 62.987 63.100 0.069 0.000 0.788 120 P CB 0.095 31.826 31.700 0.052 0.000 1.072 121 I N 1.702 122.343 120.570 0.119 0.000 2.436 121 I HA 0.053 4.222 4.170 -0.002 0.000 0.289 121 I C 0.846 176.999 176.117 0.061 0.000 1.083 121 I CA 0.492 61.830 61.300 0.063 0.000 1.372 121 I CB 0.505 38.517 38.000 0.019 0.000 1.408 121 I HN -0.097 nan 8.210 nan 0.000 0.516 122 D N 3.380 123.791 120.400 0.019 0.000 2.500 122 D HA 0.095 4.733 4.640 -0.002 0.000 0.217 122 D C 0.229 176.531 176.300 0.003 0.000 1.159 122 D CA 0.176 54.189 54.000 0.022 0.000 0.828 122 D CB 0.775 41.587 40.800 0.020 0.000 1.039 122 D HN 0.619 nan 8.370 nan 0.000 0.512 123 S N -1.944 113.743 115.700 -0.022 0.000 2.636 123 S HA 0.611 5.079 4.470 -0.002 0.000 0.268 123 S C 0.894 175.459 174.600 -0.057 0.000 1.159 123 S CA -0.258 57.928 58.200 -0.024 0.000 0.815 123 S CB 0.768 63.962 63.200 -0.010 0.000 1.130 123 S HN -0.093 nan 8.310 nan 0.000 0.471 124 A N 0.818 123.624 122.820 -0.022 0.000 1.930 124 A HA -0.014 4.304 4.320 -0.002 0.000 0.217 124 A C 1.658 179.197 177.584 -0.074 0.000 1.175 124 A CA 1.868 53.883 52.037 -0.035 0.000 0.627 124 A CB -1.223 17.871 19.000 0.156 0.000 0.815 124 A HN 0.846 nan 8.150 nan 0.000 0.443 125 D N 0.348 120.726 120.400 -0.037 0.000 2.123 125 D HA -0.154 4.484 4.640 -0.002 0.000 0.196 125 D C 1.141 177.392 176.300 -0.081 0.000 0.992 125 D CA 1.526 55.492 54.000 -0.057 0.000 0.833 125 D CB -0.346 40.428 40.800 -0.044 0.000 0.954 125 D HN 0.380 nan 8.370 nan 0.000 0.455 126 D N 0.298 120.649 120.400 -0.083 0.000 2.178 126 D HA -0.088 4.551 4.640 -0.002 0.000 0.201 126 D C 2.334 178.551 176.300 -0.138 0.000 0.980 126 D CA 0.357 54.305 54.000 -0.086 0.000 0.842 126 D CB -0.183 40.577 40.800 -0.067 0.000 0.948 126 D HN 0.279 nan 8.370 nan 0.000 0.472 127 L N 0.305 121.392 121.223 -0.227 0.000 2.095 127 L HA -0.002 4.336 4.340 -0.002 0.000 0.204 127 L C 2.442 179.102 176.870 -0.351 0.000 1.080 127 L CA 0.869 55.491 54.840 -0.364 0.000 0.759 127 L CB -0.328 41.349 42.059 -0.638 0.000 0.914 127 L HN -0.048 nan 8.230 nan 0.000 0.439 128 A N 0.945 123.585 122.820 -0.300 0.000 2.067 128 A HA -0.188 4.131 4.320 -0.002 0.000 0.219 128 A C 2.130 179.672 177.584 -0.071 0.000 1.158 128 A CA 1.517 53.454 52.037 -0.167 0.000 0.661 128 A CB -0.416 18.536 19.000 -0.080 0.000 0.801 128 A HN 0.522 nan 8.150 nan 0.000 0.452 129 K N -0.362 119.995 120.400 -0.070 0.000 2.444 129 K HA 0.051 4.370 4.320 -0.002 0.000 0.193 129 K C 0.121 176.708 176.600 -0.022 0.000 1.024 129 K CA 0.363 56.630 56.287 -0.033 0.000 1.077 129 K CB -0.086 32.395 32.500 -0.031 0.000 0.833 129 K HN 0.603 nan 8.250 nan 0.000 0.517 130 Q N -0.476 119.301 119.800 -0.039 0.000 2.456 130 Q HA 0.282 4.620 4.340 -0.002 0.000 0.283 130 Q C -0.090 175.897 176.000 -0.023 0.000 1.084 130 Q CA -0.813 54.980 55.803 -0.016 0.000 0.801 130 Q CB 1.732 30.459 28.738 -0.018 0.000 1.434 130 Q HN 0.072 nan 8.270 nan 0.000 0.419 131 T N -3.199 111.375 114.554 0.034 0.000 3.043 131 T HA 0.242 4.591 4.350 -0.002 0.000 0.272 131 T C 0.913 175.697 174.700 0.140 0.000 0.990 131 T CA 0.094 62.260 62.100 0.110 0.000 0.897 131 T CB 0.143 69.136 68.868 0.208 0.000 1.111 131 T HN 0.635 nan 8.240 nan 0.000 0.529 132 K N 1.396 121.846 120.400 0.083 0.000 1.980 132 K HA 0.196 4.515 4.320 -0.002 0.000 0.208 132 K C 0.971 177.638 176.600 0.111 0.000 1.043 132 K CA 0.435 56.777 56.287 0.092 0.000 0.938 132 K CB -0.160 32.382 32.500 0.070 0.000 0.724 132 K HN 0.550 nan 8.250 nan 0.000 0.438 133 I N 2.245 122.868 120.570 0.088 0.000 2.416 133 I HA 0.058 4.226 4.170 -0.002 0.000 0.288 133 I C -0.718 175.464 176.117 0.108 0.000 1.051 133 I CA -0.443 60.925 61.300 0.112 0.000 1.375 133 I CB 0.821 38.871 38.000 0.083 0.000 1.407 133 I HN 0.319 nan 8.210 nan 0.000 0.516 134 E N 6.666 126.978 120.200 0.186 0.000 2.314 134 E HA 0.374 4.723 4.350 -0.002 0.000 0.262 134 E C -1.594 175.031 176.600 0.042 0.000 1.093 134 E CA -0.376 56.137 56.400 0.189 0.000 0.908 134 E CB 1.335 31.242 29.700 0.345 0.000 1.091 134 E HN 0.630 nan 8.360 nan 0.000 0.425 135 Y N -2.073 118.215 120.300 -0.020 0.000 2.597 135 Y HA 0.762 5.311 4.550 -0.002 0.000 0.340 135 Y C -0.147 175.695 175.900 -0.097 0.000 1.097 135 Y CA -0.959 56.895 58.100 -0.410 0.000 1.037 135 Y CB 1.449 39.670 38.460 -0.399 0.000 1.305 135 Y HN 0.614 nan 8.280 nan 0.000 0.463 136 G N -0.038 108.779 108.800 0.029 0.000 2.664 136 G HA2 0.848 4.806 3.960 -0.002 0.000 0.303 136 G HA3 0.848 4.806 3.960 -0.002 0.000 0.303 136 G C -1.835 173.147 174.900 0.137 0.000 1.243 136 G CA -0.382 44.860 45.100 0.237 0.000 0.826 136 G HN 1.477 nan 8.290 nan 0.000 0.498 137 A N -1.775 121.188 122.820 0.238 0.000 0.000 137 A HA 0.752 5.070 4.320 -0.002 0.000 0.000 137 A C -1.207 176.579 177.584 0.337 0.000 0.000 137 A CA -0.356 51.687 52.037 0.010 0.000 0.000 137 A CB 0.810 19.765 19.000 -0.076 0.000 0.000 137 A HN 1.514 nan 8.150 nan 0.000 0.000 138 V N 1.757 121.831 119.914 0.266 0.000 2.555 138 V HA 0.196 4.314 4.120 -0.002 0.000 0.286 138 V C 0.762 176.990 176.094 0.224 0.000 1.044 138 V CA 0.081 62.565 62.300 0.307 0.000 1.026 138 V CB 0.899 32.879 31.823 0.261 0.000 0.981 138 V HN 0.882 nan 8.190 nan 0.000 0.480 139 E N 4.210 124.542 120.200 0.221 0.000 2.414 139 E HA -0.013 4.336 4.350 -0.002 0.000 0.263 139 E C 0.076 176.785 176.600 0.181 0.000 1.000 139 E CA -0.098 56.418 56.400 0.193 0.000 0.914 139 E CB 0.234 30.032 29.700 0.163 0.000 0.948 139 E HN 0.771 nan 8.360 nan 0.000 0.444 140 D N 1.827 122.324 120.400 0.163 0.000 2.837 140 D HA -0.155 4.484 4.640 -0.002 0.000 0.230 140 D C -0.184 176.226 176.300 0.185 0.000 1.152 140 D CA 1.294 55.385 54.000 0.151 0.000 0.736 140 D CB -1.387 39.501 40.800 0.147 0.000 1.084 140 D HN 0.524 nan 8.370 nan 0.000 0.429 141 G N -1.446 107.442 108.800 0.147 0.000 2.667 141 G HA2 0.632 4.590 3.960 -0.002 0.000 0.310 141 G HA3 0.632 4.590 3.960 -0.002 0.000 0.310 141 G C 1.048 175.990 174.900 0.070 0.000 1.259 141 G CA 0.013 45.166 45.100 0.089 0.000 1.019 141 G HN 0.135 nan 8.290 nan 0.000 0.496 142 A N -0.822 122.010 122.820 0.020 0.000 1.969 142 A HA 0.033 4.352 4.320 -0.002 0.000 0.218 142 A C 2.357 179.975 177.584 0.058 0.000 1.169 142 A CA 2.487 54.554 52.037 0.049 0.000 0.635 142 A CB -0.816 18.192 19.000 0.014 0.000 0.810 142 A HN 0.556 nan 8.150 nan 0.000 0.445 143 T N -0.345 114.227 114.554 0.030 0.000 2.777 143 T HA -0.142 4.206 4.350 -0.002 0.000 0.266 143 T C 1.955 176.814 174.700 0.266 0.000 1.040 143 T CA 1.522 63.684 62.100 0.103 0.000 1.141 143 T CB -0.275 68.600 68.868 0.012 0.000 0.868 143 T HN 0.526 nan 8.240 nan 0.000 0.444 144 M N 0.991 120.694 119.600 0.172 0.000 2.086 144 M HA -0.160 4.318 4.480 -0.002 0.000 0.261 144 M C 2.143 178.435 176.300 -0.013 0.000 1.067 144 M CA 1.680 57.085 55.300 0.176 0.000 1.116 144 M CB -0.584 32.121 32.600 0.175 0.000 1.348 144 M HN 0.174 nan 8.290 nan 0.000 0.407 145 T N 0.683 115.228 114.554 -0.015 0.000 2.788 145 T HA -0.173 4.176 4.350 -0.002 0.000 0.268 145 T C 1.310 175.938 174.700 -0.121 0.000 1.044 145 T CA 1.622 63.655 62.100 -0.113 0.000 1.139 145 T CB -0.587 68.275 68.868 -0.009 0.000 0.867 145 T HN 0.518 nan 8.240 nan 0.000 0.454 146 F N 1.262 121.128 119.950 -0.141 0.000 2.095 146 F HA -0.096 4.429 4.527 -0.003 0.000 0.298 146 F C 1.682 177.293 175.800 -0.315 0.000 1.104 146 F CA 1.241 59.103 58.000 -0.229 0.000 1.232 146 F CB -0.546 38.280 39.000 -0.290 0.000 0.987 146 F HN 0.111 nan 8.300 nan 0.000 0.475 147 F N 0.768 120.597 119.950 -0.201 0.000 2.186 147 F HA -0.087 4.438 4.527 -0.002 0.000 0.299 147 F C 2.512 177.982 175.800 -0.551 0.000 1.090 147 F CA 1.708 59.567 58.000 -0.234 0.000 1.307 147 F CB -0.728 38.367 39.000 0.158 0.000 1.019 147 F HN -0.083 nan 8.300 nan 0.000 0.489 148 K N 0.711 120.561 120.400 -0.917 0.000 2.209 148 K HA -0.148 4.171 4.320 -0.002 0.000 0.204 148 K C 1.457 177.664 176.600 -0.654 0.000 1.048 148 K CA 1.322 56.703 56.287 -1.510 0.000 0.940 148 K CB 0.008 31.661 32.500 -1.412 0.000 0.729 148 K HN 0.201 nan 8.250 nan 0.000 0.451 149 K N 0.071 120.192 120.400 -0.465 0.000 2.353 149 K HA 0.087 4.406 4.320 -0.002 0.000 0.195 149 K C 0.427 176.843 176.600 -0.307 0.000 1.031 149 K CA -0.221 55.884 56.287 -0.304 0.000 1.079 149 K CB 0.825 33.190 32.500 -0.225 0.000 0.857 149 K HN -0.051 nan 8.250 nan 0.000 0.535 150 S N 1.246 116.687 115.700 -0.432 0.000 2.568 150 S HA 0.041 4.510 4.470 -0.002 0.000 0.282 150 S C 0.621 175.115 174.600 -0.177 0.000 1.338 150 S CA 0.163 58.120 58.200 -0.406 0.000 1.045 150 S CB 0.566 63.437 63.200 -0.549 0.000 0.873 150 S HN 0.167 nan 8.310 nan 0.000 0.516 151 K N 2.784 123.101 120.400 -0.138 0.000 2.402 151 K HA 0.319 4.637 4.320 -0.002 0.000 0.204 151 K C -0.369 176.189 176.600 -0.069 0.000 1.056 151 K CA -0.031 56.210 56.287 -0.077 0.000 1.069 151 K CB 0.330 32.788 32.500 -0.072 0.000 0.888 151 K HN 0.568 nan 8.250 nan 0.000 0.546 152 I N 2.682 123.201 120.570 -0.085 0.000 2.436 152 I HA -0.099 4.070 4.170 -0.002 0.000 0.289 152 I C 1.692 177.718 176.117 -0.152 0.000 1.083 152 I CA -0.154 61.060 61.300 -0.142 0.000 1.372 152 I CB 1.215 39.083 38.000 -0.220 0.000 1.408 152 I HN 0.214 nan 8.210 nan 0.000 0.516 153 S N 3.618 119.242 115.700 -0.126 0.000 2.412 153 S HA -0.331 4.137 4.470 -0.002 0.000 0.246 153 S C 1.793 176.349 174.600 -0.073 0.000 1.073 153 S CA 2.436 60.588 58.200 -0.080 0.000 1.186 153 S CB -0.996 62.157 63.200 -0.079 0.000 1.084 153 S HN 0.740 nan 8.310 nan 0.000 0.434 154 T N 1.451 115.893 114.554 -0.186 0.000 2.665 154 T HA -0.136 4.213 4.350 -0.002 0.000 0.268 154 T C 1.599 176.350 174.700 0.086 0.000 1.035 154 T CA 1.989 64.009 62.100 -0.133 0.000 1.151 154 T CB -0.774 67.921 68.868 -0.289 0.000 0.862 154 T HN 0.673 nan 8.240 nan 0.000 0.438 155 Y N 1.018 121.380 120.300 0.104 0.000 2.373 155 Y HA -0.079 4.469 4.550 -0.002 0.000 0.293 155 Y C 2.776 178.832 175.900 0.259 0.000 1.129 155 Y CA 0.302 58.521 58.100 0.198 0.000 1.226 155 Y CB -0.111 38.288 38.460 -0.102 0.000 1.000 155 Y HN 0.258 nan 8.280 nan 0.000 0.549 156 D N 1.608 122.164 120.400 0.259 0.000 2.097 156 D HA -0.178 4.460 4.640 -0.002 0.000 0.197 156 D C 1.764 178.236 176.300 0.287 0.000 0.984 156 D CA 1.566 55.708 54.000 0.238 0.000 0.826 156 D CB 0.099 40.968 40.800 0.115 0.000 0.973 156 D HN 0.488 nan 8.370 nan 0.000 0.460 157 K N -0.147 120.386 120.400 0.223 0.000 2.217 157 K HA -0.046 4.273 4.320 -0.002 0.000 0.202 157 K C 2.386 179.164 176.600 0.296 0.000 1.051 157 K CA 0.597 57.009 56.287 0.209 0.000 0.952 157 K CB -0.268 32.314 32.500 0.137 0.000 0.736 157 K HN 0.147 nan 8.250 nan 0.000 0.453 158 M N 0.193 120.015 119.600 0.371 0.000 2.175 158 M HA -0.088 4.390 4.480 -0.002 0.000 0.264 158 M C 2.068 178.675 176.300 0.512 0.000 1.063 158 M CA 1.479 57.053 55.300 0.456 0.000 1.119 158 M CB -0.282 32.562 32.600 0.406 0.000 1.377 158 M HN 0.417 nan 8.290 nan 0.000 0.415 159 W N 0.873 122.376 121.300 0.338 0.000 2.418 159 W HA -0.127 4.531 4.660 -0.003 0.000 0.292 159 W C 2.120 178.750 176.519 0.184 0.000 1.213 159 W CA 1.365 58.862 57.345 0.253 0.000 1.283 159 W CB -0.086 29.520 29.460 0.243 0.000 1.119 159 W HN 0.197 nan 8.180 nan 0.000 0.542 160 A N 0.608 123.465 122.820 0.062 0.000 1.908 160 A HA -0.266 4.053 4.320 -0.002 0.000 0.218 160 A C 1.836 179.338 177.584 -0.136 0.000 1.181 160 A CA 1.742 53.728 52.037 -0.086 0.000 0.627 160 A CB -1.524 17.515 19.000 0.064 0.000 0.818 160 A HN 0.456 nan 8.150 nan 0.000 0.445 161 F N 0.109 119.981 119.950 -0.129 0.000 2.051 161 F HA -0.171 4.354 4.527 -0.002 0.000 0.296 161 F C 2.408 178.017 175.800 -0.319 0.000 1.122 161 F CA 2.218 60.110 58.000 -0.179 0.000 1.201 161 F CB -0.303 38.634 39.000 -0.104 0.000 0.978 161 F HN 0.152 nan 8.300 nan 0.000 0.472 162 M N -0.591 118.932 119.600 -0.129 0.000 2.065 162 M HA -0.265 4.213 4.480 -0.002 0.000 0.259 162 M C 2.556 178.522 176.300 -0.557 0.000 1.069 162 M CA 2.056 57.176 55.300 -0.300 0.000 1.110 162 M CB -0.866 31.653 32.600 -0.134 0.000 1.328 162 M HN 0.281 nan 8.290 nan 0.000 0.405 163 S N 0.350 115.495 115.700 -0.926 0.000 2.370 163 S HA -0.159 4.310 4.470 -0.002 0.000 0.226 163 S C 1.958 176.281 174.600 -0.462 0.000 1.033 163 S CA 1.978 59.667 58.200 -0.852 0.000 1.011 163 S CB -0.342 62.213 63.200 -1.076 0.000 0.852 163 S HN 0.640 nan 8.310 nan 0.000 0.457 164 S N 0.602 116.044 115.700 -0.431 0.000 2.474 164 S HA 0.063 4.531 4.470 -0.002 0.000 0.235 164 S C 1.262 175.664 174.600 -0.331 0.000 0.997 164 S CA 0.304 58.308 58.200 -0.327 0.000 0.949 164 S CB -0.292 62.724 63.200 -0.307 0.000 0.766 164 S HN 0.622 nan 8.310 nan 0.000 0.517 165 R N 0.251 120.508 120.500 -0.405 0.000 2.659 165 R HA 0.366 4.704 4.340 -0.002 0.000 0.418 165 R C 1.551 177.712 176.300 -0.232 0.000 1.076 165 R CA -0.303 55.595 56.100 -0.337 0.000 1.093 165 R CB 0.065 30.078 30.300 -0.478 0.000 1.400 165 R HN 0.361 nan 8.270 nan 0.000 0.583 166 R N 1.862 122.234 120.500 -0.212 0.000 2.162 166 R HA -0.270 4.069 4.340 -0.002 0.000 0.245 166 R C 1.367 177.634 176.300 -0.054 0.000 1.129 166 R CA 2.146 58.170 56.100 -0.126 0.000 0.940 166 R CB -0.004 30.233 30.300 -0.104 0.000 0.875 166 R HN 0.336 nan 8.270 nan 0.000 0.437 167 Q N -0.551 119.215 119.800 -0.058 0.000 2.291 167 Q HA -0.065 4.274 4.340 -0.002 0.000 0.205 167 Q C 1.964 177.944 176.000 -0.034 0.000 0.970 167 Q CA 1.672 57.456 55.803 -0.032 0.000 0.876 167 Q CB 0.249 28.966 28.738 -0.035 0.000 0.935 167 Q HN 0.405 nan 8.270 nan 0.000 0.455 168 S N -0.158 115.509 115.700 -0.055 0.000 2.470 168 S HA -0.035 4.433 4.470 -0.002 0.000 0.222 168 S C 1.915 176.504 174.600 -0.019 0.000 1.024 168 S CA 0.818 58.988 58.200 -0.050 0.000 0.931 168 S CB 0.498 63.657 63.200 -0.070 0.000 0.791 168 S HN 0.395 nan 8.310 nan 0.000 0.513 169 V N -1.511 118.414 119.914 0.019 0.000 3.570 169 V HA 0.440 4.558 4.120 -0.002 0.000 0.257 169 V C 0.297 176.536 176.094 0.241 0.000 1.272 169 V CA -0.060 62.342 62.300 0.170 0.000 1.079 169 V CB -0.450 31.479 31.823 0.177 0.000 0.829 169 V HN 0.216 nan 8.190 nan 0.000 0.454 170 L N 3.250 124.563 121.223 0.150 0.000 2.290 170 L HA 0.576 4.914 4.340 -0.002 0.000 0.284 170 L C 0.031 177.003 176.870 0.171 0.000 1.078 170 L CA -0.400 54.562 54.840 0.203 0.000 0.815 170 L CB 1.483 43.639 42.059 0.162 0.000 1.162 170 L HN 0.332 nan 8.230 nan 0.000 0.435 171 V N 0.923 120.976 119.914 0.232 0.000 3.193 171 V HA 0.450 4.569 4.120 -0.002 0.000 0.320 171 V C 0.710 176.900 176.094 0.160 0.000 1.112 171 V CA -0.886 61.500 62.300 0.143 0.000 1.026 171 V CB 1.879 33.745 31.823 0.072 0.000 1.128 171 V HN 0.665 nan 8.190 nan 0.000 0.452 172 K N 0.814 121.280 120.400 0.111 0.000 2.400 172 K HA 0.243 4.561 4.320 -0.002 0.000 0.194 172 K C 0.529 177.222 176.600 0.155 0.000 1.033 172 K CA 1.046 57.407 56.287 0.124 0.000 1.021 172 K CB 0.307 32.858 32.500 0.084 0.000 0.808 172 K HN 0.994 nan 8.250 nan 0.000 0.505 173 S N -1.116 114.676 115.700 0.154 0.000 2.587 173 S HA 0.283 4.751 4.470 -0.002 0.000 0.269 173 S C 0.235 174.940 174.600 0.175 0.000 1.154 173 S CA -0.904 57.405 58.200 0.181 0.000 0.824 173 S CB 1.010 64.287 63.200 0.128 0.000 1.118 173 S HN -0.154 nan 8.310 nan 0.000 0.462 174 N N 1.260 120.099 118.700 0.231 0.000 2.120 174 N HA -0.130 4.608 4.740 -0.002 0.000 0.188 174 N C 1.542 177.083 175.510 0.052 0.000 1.024 174 N CA 1.725 54.928 53.050 0.254 0.000 0.852 174 N CB -0.487 38.179 38.487 0.298 0.000 1.003 174 N HN 0.868 nan 8.380 nan 0.000 0.424 175 E N 1.097 121.336 120.200 0.065 0.000 2.085 175 E HA -0.221 4.128 4.350 -0.002 0.000 0.194 175 E C 1.747 178.317 176.600 -0.049 0.000 0.994 175 E CA 1.160 57.576 56.400 0.026 0.000 0.801 175 E CB -0.009 29.720 29.700 0.048 0.000 0.743 175 E HN 0.384 nan 8.360 nan 0.000 0.453 176 E N -0.721 119.439 120.200 -0.067 0.000 2.077 176 E HA -0.149 4.200 4.350 -0.002 0.000 0.193 176 E C 2.008 178.447 176.600 -0.267 0.000 0.989 176 E CA 1.063 57.392 56.400 -0.119 0.000 0.800 176 E CB -0.274 29.382 29.700 -0.074 0.000 0.746 176 E HN 0.393 nan 8.360 nan 0.000 0.452 177 G N 1.246 109.749 108.800 -0.495 0.000 2.418 177 G HA2 -0.243 3.716 3.960 -0.002 0.000 0.217 177 G HA3 -0.243 3.716 3.960 -0.002 0.000 0.217 177 G C 1.574 176.150 174.900 -0.540 0.000 1.158 177 G CA 0.880 45.351 45.100 -1.048 0.000 0.771 177 G HN 0.240 nan 8.290 nan 0.000 0.545 178 I N 0.268 120.659 120.570 -0.298 0.000 2.208 178 I HA -0.195 3.974 4.170 -0.002 0.000 0.245 178 I C 2.973 179.069 176.117 -0.035 0.000 1.097 178 I CA 0.968 62.232 61.300 -0.059 0.000 1.363 178 I CB -0.168 37.843 38.000 0.019 0.000 1.051 178 I HN 0.125 nan 8.210 nan 0.000 0.413 179 Q N 0.341 120.096 119.800 -0.074 0.000 2.119 179 Q HA -0.199 4.140 4.340 -0.002 0.000 0.201 179 Q C 2.284 178.241 176.000 -0.071 0.000 0.972 179 Q CA 1.252 57.022 55.803 -0.055 0.000 0.847 179 Q CB -0.415 28.286 28.738 -0.061 0.000 0.903 179 Q HN 0.319 nan 8.270 nan 0.000 0.433 180 R N 0.345 120.754 120.500 -0.151 0.000 2.120 180 R HA -0.073 4.265 4.340 -0.002 0.000 0.234 180 R C 2.020 178.319 176.300 -0.002 0.000 1.123 180 R CA 0.893 56.852 56.100 -0.237 0.000 0.975 180 R CB -0.361 29.548 30.300 -0.652 0.000 0.866 180 R HN 0.076 nan 8.270 nan 0.000 0.446 181 V N 0.065 120.067 119.914 0.146 0.000 2.488 181 V HA -0.099 4.020 4.120 -0.002 0.000 0.246 181 V C 1.967 178.143 176.094 0.137 0.000 1.046 181 V CA 1.320 63.783 62.300 0.272 0.000 1.053 181 V CB -0.274 31.721 31.823 0.287 0.000 0.679 181 V HN 0.270 nan 8.190 nan 0.000 0.458 182 L N 0.593 121.856 121.223 0.067 0.000 2.478 182 L HA -0.009 4.329 4.340 -0.002 0.000 0.223 182 L C 2.021 178.903 176.870 0.021 0.000 1.140 182 L CA 1.526 56.385 54.840 0.031 0.000 0.842 182 L CB -0.404 41.665 42.059 0.017 0.000 0.953 182 L HN 0.571 nan 8.230 nan 0.000 0.452 183 T N -5.082 109.485 114.554 0.023 0.000 3.043 183 T HA 0.248 4.597 4.350 -0.002 0.000 0.272 183 T C 0.351 175.067 174.700 0.026 0.000 0.990 183 T CA 0.162 62.270 62.100 0.012 0.000 0.897 183 T CB 0.295 69.157 68.868 -0.010 0.000 1.111 183 T HN 0.209 nan 8.240 nan 0.000 0.529 184 S N -0.418 115.321 115.700 0.065 0.000 2.611 184 S HA 0.413 4.882 4.470 -0.002 0.000 0.268 184 S C -1.793 172.919 174.600 0.186 0.000 1.156 184 S CA -0.856 57.401 58.200 0.096 0.000 0.817 184 S CB 1.080 64.319 63.200 0.065 0.000 1.122 184 S HN -0.021 nan 8.310 nan 0.000 0.466 185 D N 1.409 121.926 120.400 0.196 0.000 2.489 185 D HA 0.265 4.903 4.640 -0.002 0.000 0.237 185 D C -1.264 175.257 176.300 0.369 0.000 1.212 185 D CA 0.596 54.758 54.000 0.271 0.000 1.058 185 D CB -0.598 40.323 40.800 0.202 0.000 1.098 185 D HN 0.518 nan 8.370 nan 0.000 0.509 186 Y N 0.948 121.415 120.300 0.278 0.000 2.470 186 Y HA 0.491 5.039 4.550 -0.002 0.000 0.341 186 Y C -1.424 174.661 175.900 0.309 0.000 1.021 186 Y CA -0.971 57.272 58.100 0.238 0.000 1.025 186 Y CB 1.469 40.032 38.460 0.171 0.000 1.266 186 Y HN 0.215 nan 8.280 nan 0.000 0.448 187 A N 5.608 128.242 122.820 -0.309 0.000 2.317 187 A HA 0.685 5.004 4.320 -0.002 0.000 0.327 187 A C -2.117 175.245 177.584 -0.371 0.000 1.178 187 A CA -0.456 51.418 52.037 -0.271 0.000 0.817 187 A CB 0.512 19.218 19.000 -0.490 0.000 1.189 187 A HN 0.620 nan 8.150 nan 0.000 0.489 188 F N 3.291 123.119 119.950 -0.203 0.000 2.444 188 F HA 0.494 5.020 4.527 -0.002 0.000 0.342 188 F C -0.634 175.149 175.800 -0.028 0.000 1.121 188 F CA -1.441 56.504 58.000 -0.091 0.000 0.997 188 F CB 1.425 40.525 39.000 0.167 0.000 1.130 188 F HN 0.328 nan 8.300 nan 0.000 0.454 189 L N 8.013 128.891 121.223 -0.576 0.000 2.283 189 L HA 0.360 4.698 4.340 -0.002 0.000 0.287 189 L C -0.224 176.250 176.870 -0.660 0.000 1.073 189 L CA 0.121 54.688 54.840 -0.455 0.000 0.822 189 L CB -0.012 41.841 42.059 -0.344 0.000 1.186 189 L HN 0.790 nan 8.230 nan 0.000 0.436 190 M N 1.303 120.699 119.600 -0.340 0.000 2.664 190 M HA 0.582 5.060 4.480 -0.002 0.000 0.279 190 M C -0.682 175.580 176.300 -0.063 0.000 1.275 190 M CA -0.959 54.220 55.300 -0.201 0.000 0.829 190 M CB 2.133 34.740 32.600 0.011 0.000 1.727 190 M HN 0.198 nan 8.290 nan 0.000 0.459 191 E N 1.222 121.420 120.200 -0.004 0.000 2.360 191 E HA 0.138 4.486 4.350 -0.002 0.000 0.269 191 E C 0.698 177.336 176.600 0.064 0.000 1.022 191 E CA 0.146 56.549 56.400 0.004 0.000 0.887 191 E CB 1.148 30.877 29.700 0.048 0.000 0.990 191 E HN 0.824 nan 8.360 nan 0.000 0.426 192 S N 2.048 117.751 115.700 0.004 0.000 2.374 192 S HA -0.275 4.193 4.470 -0.002 0.000 0.227 192 S C 1.925 176.596 174.600 0.118 0.000 1.037 192 S CA 2.001 60.222 58.200 0.035 0.000 1.024 192 S CB -0.882 62.298 63.200 -0.033 0.000 0.861 192 S HN 0.710 nan 8.310 nan 0.000 0.456 193 T N -0.503 114.132 114.554 0.134 0.000 2.788 193 T HA -0.087 4.262 4.350 -0.002 0.000 0.268 193 T C 1.857 176.892 174.700 0.559 0.000 1.044 193 T CA 1.790 64.056 62.100 0.276 0.000 1.139 193 T CB -1.299 67.728 68.868 0.264 0.000 0.867 193 T HN 0.504 nan 8.240 nan 0.000 0.454 194 T N 1.843 116.676 114.554 0.464 0.000 2.896 194 T HA 0.263 4.611 4.350 -0.002 0.000 0.263 194 T C 1.968 176.894 174.700 0.376 0.000 1.050 194 T CA 0.537 62.901 62.100 0.440 0.000 1.140 194 T CB -0.335 68.760 68.868 0.378 0.000 0.877 194 T HN 0.346 nan 8.240 nan 0.000 0.457 195 I N 1.329 122.074 120.570 0.291 0.000 2.208 195 I HA -0.200 3.969 4.170 -0.002 0.000 0.245 195 I C 2.773 179.035 176.117 0.240 0.000 1.097 195 I CA 1.435 62.876 61.300 0.235 0.000 1.363 195 I CB -0.368 37.731 38.000 0.166 0.000 1.051 195 I HN 0.349 nan 8.210 nan 0.000 0.413 196 E N 0.921 121.291 120.200 0.282 0.000 2.097 196 E HA -0.298 4.051 4.350 -0.002 0.000 0.196 196 E C 2.209 179.013 176.600 0.340 0.000 1.000 196 E CA 1.678 58.254 56.400 0.294 0.000 0.804 196 E CB -0.156 29.742 29.700 0.329 0.000 0.740 196 E HN 0.435 nan 8.360 nan 0.000 0.454 197 F N 0.509 120.612 119.950 0.254 0.000 2.146 197 F HA -0.161 4.365 4.527 -0.003 0.000 0.298 197 F C 2.043 177.854 175.800 0.018 0.000 1.096 197 F CA 1.128 59.137 58.000 0.016 0.000 1.275 197 F CB -0.183 38.642 39.000 -0.293 0.000 1.008 197 F HN -0.118 nan 8.300 nan 0.000 0.480 198 V N 0.318 120.341 119.914 0.182 0.000 2.307 198 V HA -0.309 3.810 4.120 -0.002 0.000 0.245 198 V C 2.611 178.710 176.094 0.008 0.000 1.045 198 V CA 2.378 64.732 62.300 0.090 0.000 1.024 198 V CB -1.397 30.538 31.823 0.187 0.000 0.651 198 V HN 0.593 nan 8.190 nan 0.000 0.449 199 T N -1.616 112.969 114.554 0.052 0.000 2.833 199 T HA -0.286 4.063 4.350 -0.002 0.000 0.269 199 T C 1.694 176.386 174.700 -0.014 0.000 1.054 199 T CA 1.581 63.701 62.100 0.032 0.000 1.135 199 T CB -0.421 68.483 68.868 0.060 0.000 0.869 199 T HN 0.531 nan 8.240 nan 0.000 0.466 200 Q N 0.394 120.164 119.800 -0.050 0.000 2.436 200 Q HA 0.149 4.488 4.340 -0.002 0.000 0.209 200 Q C 1.997 177.915 176.000 -0.137 0.000 0.965 200 Q CA 0.680 56.434 55.803 -0.082 0.000 0.910 200 Q CB 0.062 28.748 28.738 -0.087 0.000 0.980 200 Q HN 0.543 nan 8.270 nan 0.000 0.491 201 R N -0.525 119.871 120.500 -0.173 0.000 2.509 201 R HA 0.193 4.532 4.340 -0.002 0.000 0.297 201 R C -0.342 175.908 176.300 -0.084 0.000 0.951 201 R CA -0.022 55.979 56.100 -0.165 0.000 1.103 201 R CB 0.867 30.998 30.300 -0.282 0.000 1.283 201 R HN 0.012 nan 8.270 nan 0.000 0.534 202 N N 0.341 119.009 118.700 -0.052 0.000 2.707 202 N HA 0.084 4.822 4.740 -0.002 0.000 0.249 202 N C -0.140 175.363 175.510 -0.012 0.000 1.299 202 N CA -0.222 52.816 53.050 -0.020 0.000 0.769 202 N CB 1.392 39.880 38.487 0.002 0.000 1.236 202 N HN 0.047 nan 8.380 nan 0.000 0.524 203 C N 0.081 119.371 119.300 -0.016 0.000 2.413 203 C HA -0.013 4.446 4.460 -0.002 0.000 0.292 203 C C 2.010 176.994 174.990 -0.009 0.000 1.435 203 C CA 0.201 59.212 59.018 -0.012 0.000 1.791 203 C CB -0.856 26.875 27.740 -0.014 0.000 1.784 203 C HN 0.596 nan 8.230 nan 0.000 0.548 204 N N 0.485 119.179 118.700 -0.011 0.000 2.422 204 N HA 0.185 4.923 4.740 -0.002 0.000 0.181 204 N C 0.339 175.837 175.510 -0.021 0.000 1.080 204 N CA 0.488 53.527 53.050 -0.019 0.000 0.893 204 N CB 0.242 38.716 38.487 -0.023 0.000 0.973 204 N HN 0.519 nan 8.380 nan 0.000 0.456 205 L N -0.476 120.748 121.223 0.002 0.000 2.358 205 L HA 0.482 4.820 4.340 -0.002 0.000 0.268 205 L C 0.452 177.345 176.870 0.038 0.000 1.032 205 L CA -0.336 54.518 54.840 0.023 0.000 0.805 205 L CB 1.913 44.005 42.059 0.055 0.000 1.253 205 L HN -0.185 nan 8.230 nan 0.000 0.452 206 T N -0.237 114.355 114.554 0.064 0.000 2.830 206 T HA 0.165 4.513 4.350 -0.002 0.000 0.322 206 T C -1.431 173.329 174.700 0.100 0.000 1.501 206 T CA -0.574 61.568 62.100 0.070 0.000 1.036 206 T CB 1.858 70.757 68.868 0.052 0.000 1.379 206 T HN 0.647 nan 8.240 nan 0.000 0.493 207 Q N 2.458 122.309 119.800 0.085 0.000 2.293 207 Q HA 0.498 4.837 4.340 -0.002 0.000 0.251 207 Q C -0.806 175.240 176.000 0.076 0.000 0.930 207 Q CA -0.569 55.283 55.803 0.082 0.000 0.893 207 Q CB 0.515 29.290 28.738 0.062 0.000 1.215 207 Q HN 0.509 nan 8.270 nan 0.000 0.425 208 I N 3.976 124.589 120.570 0.071 0.000 2.355 208 I HA 0.428 4.597 4.170 -0.002 0.000 0.288 208 I C 0.832 176.964 176.117 0.024 0.000 0.999 208 I CA 0.634 61.968 61.300 0.057 0.000 1.163 208 I CB 0.062 38.099 38.000 0.061 0.000 1.316 208 I HN 0.974 nan 8.210 nan 0.000 0.454 209 G N 5.158 113.971 108.800 0.021 0.000 2.642 209 G HA2 -0.051 3.907 3.960 -0.002 0.000 0.231 209 G HA3 -0.051 3.907 3.960 -0.002 0.000 0.231 209 G C 0.076 174.979 174.900 0.005 0.000 1.338 209 G CA -0.259 44.848 45.100 0.011 0.000 0.883 209 G HN 0.960 nan 8.290 nan 0.000 0.570 210 G N -1.551 107.248 108.800 -0.002 0.000 2.890 210 G HA2 0.673 4.632 3.960 -0.002 0.000 0.189 210 G HA3 0.673 4.632 3.960 -0.002 0.000 0.189 210 G C 0.018 174.899 174.900 -0.033 0.000 1.342 210 G CA -0.721 44.371 45.100 -0.014 0.000 1.026 210 G HN 0.984 nan 8.290 nan 0.000 0.579 211 L N 0.765 121.956 121.223 -0.052 0.000 2.305 211 L HA 0.302 4.641 4.340 -0.002 0.000 0.281 211 L C 1.130 177.936 176.870 -0.107 0.000 1.085 211 L CA -0.316 54.467 54.840 -0.095 0.000 0.813 211 L CB 1.620 43.612 42.059 -0.111 0.000 1.157 211 L HN 0.418 nan 8.230 nan 0.000 0.436 212 I N 1.251 121.713 120.570 -0.180 0.000 2.876 212 I HA -0.070 4.099 4.170 -0.002 0.000 0.264 212 I C 0.478 176.408 176.117 -0.311 0.000 1.204 212 I CA 0.715 61.879 61.300 -0.227 0.000 1.485 212 I CB -0.039 37.714 38.000 -0.412 0.000 1.103 212 I HN 0.778 nan 8.210 nan 0.000 0.446 213 D N -1.209 118.966 120.400 -0.375 0.000 2.768 213 D HA 0.209 4.847 4.640 -0.002 0.000 0.327 213 D C -1.006 175.132 176.300 -0.270 0.000 1.302 213 D CA -0.499 53.292 54.000 -0.349 0.000 0.897 213 D CB 1.751 42.158 40.800 -0.655 0.000 1.420 213 D HN -0.221 nan 8.370 nan 0.000 0.494 214 S N -1.049 114.520 115.700 -0.218 0.000 2.538 214 S HA 0.715 5.183 4.470 -0.002 0.000 0.288 214 S C -1.091 173.389 174.600 -0.199 0.000 1.108 214 S CA -0.614 57.470 58.200 -0.193 0.000 0.971 214 S CB 0.687 63.803 63.200 -0.139 0.000 1.041 214 S HN 0.738 nan 8.310 nan 0.000 0.483 215 K N 1.858 122.119 120.400 -0.232 0.000 2.580 215 K HA 0.767 5.085 4.320 -0.002 0.000 0.288 215 K C -0.578 175.841 176.600 -0.302 0.000 1.041 215 K CA -1.170 54.973 56.287 -0.241 0.000 0.855 215 K CB 0.764 33.119 32.500 -0.242 0.000 1.543 215 K HN 0.701 nan 8.250 nan 0.000 0.388 216 G N -0.189 108.421 108.800 -0.316 0.000 2.672 216 G HA2 0.538 4.497 3.960 -0.002 0.000 0.292 216 G HA3 0.538 4.497 3.960 -0.002 0.000 0.292 216 G C -1.907 172.776 174.900 -0.363 0.000 1.375 216 G CA -0.876 43.994 45.100 -0.384 0.000 0.890 216 G HN 0.417 nan 8.290 nan 0.000 0.476 217 Y N -0.381 119.621 120.300 -0.497 0.000 2.342 217 Y HA 0.594 5.142 4.550 -0.002 0.000 0.334 217 Y C 0.931 176.372 175.900 -0.765 0.000 1.067 217 Y CA -0.543 57.172 58.100 -0.642 0.000 1.128 217 Y CB 2.403 40.312 38.460 -0.919 0.000 1.200 217 Y HN 0.739 nan 8.280 nan 0.000 0.464 218 G N 1.093 109.835 108.800 -0.096 0.000 2.672 218 G HA2 0.501 4.460 3.960 -0.002 0.000 0.292 218 G HA3 0.501 4.460 3.960 -0.002 0.000 0.292 218 G C -1.795 173.393 174.900 0.479 0.000 1.375 218 G CA -0.746 44.473 45.100 0.198 0.000 0.890 218 G HN 0.412 nan 8.290 nan 0.000 0.476 219 V N 0.471 120.656 119.914 0.451 0.000 2.530 219 V HA 0.561 4.680 4.120 -0.002 0.000 0.282 219 V C 1.166 177.335 176.094 0.124 0.000 1.048 219 V CA 0.286 62.744 62.300 0.263 0.000 0.997 219 V CB 1.113 33.026 31.823 0.150 0.000 0.987 219 V HN 0.940 nan 8.190 nan 0.000 0.477 220 G N 3.193 111.974 108.800 -0.032 0.000 2.389 220 G HA2 0.676 4.635 3.960 -0.002 0.000 0.317 220 G HA3 0.676 4.635 3.960 -0.002 0.000 0.317 220 G C -0.202 174.546 174.900 -0.253 0.000 1.137 220 G CA -0.004 44.910 45.100 -0.310 0.000 0.870 220 G HN 0.870 nan 8.290 nan 0.000 0.496 221 T N -0.572 113.804 114.554 -0.297 0.000 2.864 221 T HA 0.700 5.048 4.350 -0.002 0.000 0.299 221 T C -3.188 171.381 174.700 -0.218 0.000 1.166 221 T CA -1.812 60.161 62.100 -0.212 0.000 1.007 221 T CB 2.363 71.155 68.868 -0.128 0.000 1.219 221 T HN 0.248 nan 8.240 nan 0.000 0.506 222 P HA 0.166 nan 4.420 nan 0.000 0.269 222 P C 0.050 177.294 177.300 -0.093 0.000 1.215 222 P CA -0.568 62.463 63.100 -0.115 0.000 0.780 222 P CB 0.295 31.916 31.700 -0.131 0.000 0.898 223 M N 2.252 121.810 119.600 -0.071 0.000 2.251 223 M HA 0.171 4.649 4.480 -0.002 0.000 0.343 223 M C 1.189 177.476 176.300 -0.022 0.000 1.245 223 M CA 1.833 57.096 55.300 -0.062 0.000 1.061 223 M CB -0.793 31.772 32.600 -0.059 0.000 1.723 223 M HN 0.759 nan 8.290 nan 0.000 0.449 224 G N 2.576 111.359 108.800 -0.029 0.000 2.205 224 G HA2 -0.266 3.692 3.960 -0.002 0.000 0.261 224 G HA3 -0.266 3.692 3.960 -0.002 0.000 0.261 224 G C 0.233 175.116 174.900 -0.028 0.000 0.980 224 G CA 0.494 45.583 45.100 -0.019 0.000 0.632 224 G HN 0.948 nan 8.290 nan 0.000 0.533 225 S N 1.693 117.369 115.700 -0.040 0.000 2.546 225 S HA 0.387 4.856 4.470 -0.002 0.000 0.290 225 S C 0.191 174.763 174.600 -0.047 0.000 1.290 225 S CA -0.008 58.167 58.200 -0.041 0.000 1.069 225 S CB 1.121 64.304 63.200 -0.028 0.000 0.846 225 S HN 0.279 nan 8.310 nan 0.000 0.495 226 P HA -0.042 nan 4.420 nan 0.000 0.230 226 P C 0.429 177.600 177.300 -0.214 0.000 1.158 226 P CA 0.848 63.843 63.100 -0.175 0.000 0.769 226 P CB -0.053 31.496 31.700 -0.253 0.000 0.807 227 Y N 0.042 120.295 120.300 -0.078 0.000 2.475 227 Y HA 0.033 4.581 4.550 -0.003 0.000 0.289 227 Y C 2.848 178.716 175.900 -0.053 0.000 1.121 227 Y CA 0.487 58.539 58.100 -0.081 0.000 1.257 227 Y CB -0.580 37.788 38.460 -0.153 0.000 1.026 227 Y HN -0.176 nan 8.280 nan 0.000 0.555 228 R N 1.012 121.561 120.500 0.081 0.000 2.094 228 R HA -0.188 4.151 4.340 -0.002 0.000 0.239 228 R C 1.152 177.489 176.300 0.061 0.000 1.137 228 R CA 2.233 58.366 56.100 0.054 0.000 0.943 228 R CB -0.587 29.724 30.300 0.019 0.000 0.850 228 R HN 0.306 nan 8.270 nan 0.000 0.433 229 D N 0.366 120.789 120.400 0.038 0.000 2.178 229 D HA -0.100 4.539 4.640 -0.002 0.000 0.202 229 D C 1.889 178.220 176.300 0.051 0.000 0.974 229 D CA 1.005 55.028 54.000 0.039 0.000 0.841 229 D CB -0.005 40.805 40.800 0.017 0.000 0.953 229 D HN 0.341 nan 8.370 nan 0.000 0.478 230 K N 0.318 120.752 120.400 0.057 0.000 2.057 230 K HA -0.001 4.318 4.320 -0.002 0.000 0.206 230 K C 2.264 178.933 176.600 0.115 0.000 1.050 230 K CA 0.566 56.902 56.287 0.081 0.000 0.935 230 K CB 0.082 32.639 32.500 0.095 0.000 0.715 230 K HN 0.154 nan 8.250 nan 0.000 0.439 231 I N 0.896 121.545 120.570 0.131 0.000 2.394 231 I HA -0.230 3.938 4.170 -0.002 0.000 0.251 231 I C 2.129 178.313 176.117 0.112 0.000 1.136 231 I CA 1.082 62.459 61.300 0.128 0.000 1.425 231 I CB -0.349 37.720 38.000 0.114 0.000 1.079 231 I HN 0.161 nan 8.210 nan 0.000 0.425 232 T N 1.206 115.821 114.554 0.102 0.000 2.746 232 T HA -0.118 4.230 4.350 -0.002 0.000 0.267 232 T C 1.914 176.664 174.700 0.085 0.000 1.039 232 T CA 1.356 63.515 62.100 0.098 0.000 1.142 232 T CB -0.198 68.720 68.868 0.083 0.000 0.866 232 T HN 0.242 nan 8.240 nan 0.000 0.444 233 I N 1.176 121.790 120.570 0.073 0.000 2.226 233 I HA -0.189 3.979 4.170 -0.002 0.000 0.245 233 I C 2.874 179.029 176.117 0.064 0.000 1.100 233 I CA 1.120 62.457 61.300 0.061 0.000 1.374 233 I CB -0.463 37.569 38.000 0.053 0.000 1.057 233 I HN 0.192 nan 8.210 nan 0.000 0.413 234 A N 1.056 123.920 122.820 0.073 0.000 1.902 234 A HA -0.163 4.155 4.320 -0.002 0.000 0.217 234 A C 2.297 179.919 177.584 0.063 0.000 1.181 234 A CA 1.465 53.540 52.037 0.063 0.000 0.623 234 A CB -0.780 18.263 19.000 0.071 0.000 0.818 234 A HN 0.366 nan 8.150 nan 0.000 0.443 235 I N -0.216 120.405 120.570 0.084 0.000 2.226 235 I HA -0.253 3.915 4.170 -0.002 0.000 0.245 235 I C 2.319 178.497 176.117 0.102 0.000 1.100 235 I CA 1.087 62.451 61.300 0.107 0.000 1.374 235 I CB -0.319 37.780 38.000 0.166 0.000 1.057 235 I HN 0.292 nan 8.210 nan 0.000 0.413 236 L N 0.099 121.375 121.223 0.088 0.000 2.083 236 L HA -0.249 4.089 4.340 -0.002 0.000 0.209 236 L C 2.654 179.560 176.870 0.061 0.000 1.083 236 L CA 1.371 56.255 54.840 0.073 0.000 0.752 236 L CB -0.624 41.471 42.059 0.061 0.000 0.899 236 L HN 0.397 nan 8.230 nan 0.000 0.433 237 Q N 0.600 120.432 119.800 0.054 0.000 2.046 237 Q HA -0.189 4.149 4.340 -0.002 0.000 0.200 237 Q C 2.389 178.416 176.000 0.045 0.000 0.975 237 Q CA 1.361 57.190 55.803 0.043 0.000 0.836 237 Q CB -0.013 28.746 28.738 0.036 0.000 0.896 237 Q HN 0.495 nan 8.270 nan 0.000 0.428 238 L N 0.517 121.770 121.223 0.050 0.000 2.083 238 L HA -0.215 4.123 4.340 -0.002 0.000 0.209 238 L C 2.653 179.567 176.870 0.073 0.000 1.083 238 L CA 1.260 56.131 54.840 0.051 0.000 0.752 238 L CB -0.365 41.719 42.059 0.042 0.000 0.899 238 L HN 0.323 nan 8.230 nan 0.000 0.433 239 Q N 0.621 120.473 119.800 0.087 0.000 2.016 239 Q HA -0.254 4.085 4.340 -0.002 0.000 0.200 239 Q C 2.054 178.098 176.000 0.073 0.000 0.978 239 Q CA 1.957 57.818 55.803 0.098 0.000 0.833 239 Q CB -0.131 28.667 28.738 0.101 0.000 0.895 239 Q HN 0.434 nan 8.270 nan 0.000 0.427 240 E N 0.039 120.273 120.200 0.055 0.000 2.118 240 E HA -0.237 4.112 4.350 -0.002 0.000 0.195 240 E C 1.469 178.088 176.600 0.032 0.000 0.992 240 E CA 1.442 57.866 56.400 0.039 0.000 0.804 240 E CB -0.130 29.589 29.700 0.032 0.000 0.741 240 E HN 0.669 nan 8.360 nan 0.000 0.458 241 E N -0.944 119.277 120.200 0.035 0.000 2.511 241 E HA 0.000 4.349 4.350 -0.002 0.000 0.196 241 E C 1.183 177.802 176.600 0.031 0.000 1.066 241 E CA 0.604 57.020 56.400 0.028 0.000 0.871 241 E CB 0.250 29.966 29.700 0.027 0.000 0.863 241 E HN 0.347 nan 8.360 nan 0.000 0.520 242 G N 1.974 110.803 108.800 0.049 0.000 2.176 242 G HA2 -0.376 3.583 3.960 -0.002 0.000 0.253 242 G HA3 -0.376 3.583 3.960 -0.002 0.000 0.253 242 G C 0.985 175.950 174.900 0.108 0.000 0.979 242 G CA 0.537 45.675 45.100 0.064 0.000 0.641 242 G HN 0.309 nan 8.290 nan 0.000 0.530 243 K N 0.598 121.052 120.400 0.089 0.000 2.057 243 K HA 0.198 4.517 4.320 -0.002 0.000 0.207 243 K C 2.509 179.183 176.600 0.124 0.000 1.049 243 K CA 1.784 58.124 56.287 0.088 0.000 0.931 243 K CB -0.467 32.064 32.500 0.051 0.000 0.714 243 K HN 0.480 nan 8.250 nan 0.000 0.440 244 L N -0.026 121.285 121.223 0.146 0.000 2.131 244 L HA -0.191 4.147 4.340 -0.002 0.000 0.210 244 L C 2.645 179.670 176.870 0.259 0.000 1.092 244 L CA 1.453 56.418 54.840 0.208 0.000 0.759 244 L CB -0.705 41.497 42.059 0.238 0.000 0.903 244 L HN 0.438 nan 8.230 nan 0.000 0.435 245 H N 0.282 119.428 119.070 0.127 0.000 2.389 245 H HA -0.178 4.377 4.556 -0.003 0.000 0.299 245 H C 2.214 177.612 175.328 0.115 0.000 1.081 245 H CA 1.717 57.825 56.048 0.099 0.000 1.345 245 H CB 0.084 29.882 29.762 0.059 0.000 1.393 245 H HN 0.275 nan 8.280 nan 0.000 0.520 246 M N -0.224 119.555 119.600 0.299 0.000 2.175 246 M HA -0.152 4.326 4.480 -0.002 0.000 0.264 246 M C 2.250 178.666 176.300 0.193 0.000 1.063 246 M CA 1.458 56.892 55.300 0.224 0.000 1.119 246 M CB 0.022 32.713 32.600 0.152 0.000 1.377 246 M HN 0.234 nan 8.290 nan 0.000 0.415 247 M N -0.349 119.388 119.600 0.229 0.000 2.175 247 M HA -0.198 4.281 4.480 -0.002 0.000 0.264 247 M C 2.079 178.737 176.300 0.595 0.000 1.063 247 M CA 1.488 56.992 55.300 0.340 0.000 1.119 247 M CB -0.339 32.345 32.600 0.140 0.000 1.377 247 M HN 0.099 nan 8.290 nan 0.000 0.415 248 K N 0.692 121.365 120.400 0.454 0.000 2.026 248 K HA -0.146 4.173 4.320 -0.002 0.000 0.208 248 K C 1.768 178.528 176.600 0.267 0.000 1.048 248 K CA 1.454 57.885 56.287 0.240 0.000 0.929 248 K CB -0.104 32.275 32.500 -0.202 0.000 0.713 248 K HN 0.140 nan 8.250 nan 0.000 0.439 249 E N 0.823 121.095 120.200 0.120 0.000 2.077 249 E HA -0.205 4.144 4.350 -0.002 0.000 0.193 249 E C 1.897 178.601 176.600 0.173 0.000 0.989 249 E CA 1.139 57.615 56.400 0.126 0.000 0.800 249 E CB -0.204 29.548 29.700 0.088 0.000 0.746 249 E HN 0.457 nan 8.360 nan 0.000 0.452 250 K N -0.141 120.337 120.400 0.129 0.000 2.026 250 K HA -0.164 4.154 4.320 -0.002 0.000 0.208 250 K C 1.764 178.273 176.600 -0.152 0.000 1.048 250 K CA 1.467 57.706 56.287 -0.080 0.000 0.929 250 K CB -0.193 32.170 32.500 -0.229 0.000 0.713 250 K HN 0.105 nan 8.250 nan 0.000 0.439 251 W N -0.944 120.554 121.300 0.330 0.000 3.003 251 W HA 0.080 4.738 4.660 -0.003 0.000 0.257 251 W C 1.818 178.487 176.519 0.250 0.000 1.308 251 W CA -0.570 56.928 57.345 0.256 0.000 1.529 251 W CB 0.115 29.709 29.460 0.224 0.000 1.115 251 W HN 0.192 nan 8.180 nan 0.000 0.659 252 W N 0.906 122.383 121.300 0.295 0.000 2.780 252 W HA 0.060 4.718 4.660 -0.002 0.000 0.272 252 W C 1.014 177.626 176.519 0.155 0.000 1.116 252 W CA 0.960 58.487 57.345 0.304 0.000 1.600 252 W CB -0.160 29.418 29.460 0.196 0.000 1.086 252 W HN -0.267 nan 8.180 nan 0.000 0.584 253 R N 0.000 120.693 120.500 0.321 0.000 2.786 253 R HA 0.000 4.339 4.340 -0.002 0.000 0.208 253 R CA 0.000 56.193 56.100 0.155 0.000 0.921 253 R CB 0.000 30.350 30.300 0.083 0.000 0.687 253 R HN 0.000 nan 8.270 nan 0.000 0.535