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 2c3z_1_A DATA FIRST_RESID 29 DATA SEQUENCE PIISLNERIL EFNKRNITAI IAEYKRKSPS GLDVERDPIE YSKFMERYAV DATA SEQUENCE GLSILTEEKY FNGSYETLRK IASSVSIPIL MKDFIVKESQ IDDAYNLGAD DATA SEQUENCE TVLLIVKILT ERELESLLEY ARSYGMEPLI EINDENDLDI ALRIGARFIG DATA SEQUENCE INSRDLETLE INKENQRKLI SMIPSNVVKV AESGISERNE IEELRKLGVN DATA SEQUENCE AFLIGSSLMR NPEKIKEFIL 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 29 P HA 0.000 nan 4.420 nan 0.000 0.216 29 P C 0.000 177.278 177.300 -0.037 0.000 1.155 29 P CA 0.000 63.068 63.100 -0.053 0.000 0.800 29 P CB 0.000 31.712 31.700 0.020 0.000 0.726 30 I N 1.473 122.058 120.570 0.026 0.000 2.578 30 I HA 0.153 4.325 4.170 0.004 0.000 0.286 30 I C 0.561 176.678 176.117 -0.001 0.000 1.126 30 I CA 0.139 61.455 61.300 0.027 0.000 1.380 30 I CB -1.116 36.930 38.000 0.077 0.000 1.408 30 I HN 0.214 nan 8.210 nan 0.000 0.532 31 I N 5.445 126.002 120.570 -0.021 0.000 2.310 31 I HA 0.126 4.299 4.170 0.004 0.000 0.287 31 I C 0.753 176.845 176.117 -0.042 0.000 1.073 31 I CA -0.363 60.918 61.300 -0.032 0.000 1.216 31 I CB 0.531 38.507 38.000 -0.039 0.000 1.415 31 I HN 0.458 nan 8.210 nan 0.000 0.480 32 S N 5.102 120.772 115.700 -0.051 0.000 2.784 32 S HA -0.082 4.391 4.470 0.004 0.000 0.322 32 S C 1.074 175.602 174.600 -0.119 0.000 1.234 32 S CA -0.276 57.873 58.200 -0.085 0.000 1.064 32 S CB 0.392 63.525 63.200 -0.112 0.000 0.787 32 S HN 0.514 nan 8.310 nan 0.000 0.506 33 L N 5.804 126.962 121.223 -0.108 0.000 2.093 33 L HA -0.117 4.225 4.340 0.004 0.000 0.208 33 L C 1.781 178.491 176.870 -0.266 0.000 1.085 33 L CA 2.046 56.823 54.840 -0.105 0.000 0.755 33 L CB -0.979 41.120 42.059 0.067 0.000 0.904 33 L HN 0.883 nan 8.230 nan 0.000 0.435 34 N N -1.593 116.772 118.700 -0.558 0.000 2.188 34 N HA -0.209 4.533 4.740 0.004 0.000 0.184 34 N C 1.656 176.939 175.510 -0.379 0.000 1.018 34 N CA 1.186 53.766 53.050 -0.783 0.000 0.858 34 N CB -0.476 37.216 38.487 -1.324 0.000 0.989 34 N HN 0.470 nan 8.380 nan 0.000 0.426 35 E N 0.424 120.468 120.200 -0.261 0.000 2.051 35 E HA -0.184 4.168 4.350 0.004 0.000 0.192 35 E C 2.119 178.660 176.600 -0.098 0.000 0.991 35 E CA 0.799 57.111 56.400 -0.147 0.000 0.799 35 E CB -0.018 29.621 29.700 -0.102 0.000 0.748 35 E HN 0.307 nan 8.360 nan 0.000 0.449 36 R N 0.833 121.263 120.500 -0.116 0.000 2.096 36 R HA -0.114 4.228 4.340 0.004 0.000 0.235 36 R C 2.129 178.364 176.300 -0.109 0.000 1.127 36 R CA 1.081 57.129 56.100 -0.088 0.000 0.968 36 R CB -0.255 29.941 30.300 -0.173 0.000 0.861 36 R HN 0.153 nan 8.270 nan 0.000 0.440 37 I N -0.044 120.414 120.570 -0.186 0.000 2.179 37 I HA -0.293 3.880 4.170 0.004 0.000 0.242 37 I C 1.681 177.793 176.117 -0.010 0.000 1.088 37 I CA 0.771 61.987 61.300 -0.141 0.000 1.357 37 I CB -0.238 37.662 38.000 -0.167 0.000 1.051 37 I HN 0.220 nan 8.210 nan 0.000 0.409 38 L N 0.536 121.730 121.223 -0.048 0.000 2.042 38 L HA -0.246 4.097 4.340 0.004 0.000 0.210 38 L C 2.506 179.406 176.870 0.050 0.000 1.076 38 L CA 1.870 56.702 54.840 -0.013 0.000 0.749 38 L CB -1.347 40.681 42.059 -0.051 0.000 0.893 38 L HN 0.395 nan 8.230 nan 0.000 0.432 39 E N -1.111 119.141 120.200 0.087 0.000 2.106 39 E HA -0.229 4.124 4.350 0.004 0.000 0.192 39 E C 2.258 178.977 176.600 0.198 0.000 0.984 39 E CA 0.815 57.289 56.400 0.123 0.000 0.806 39 E CB -0.040 29.742 29.700 0.137 0.000 0.750 39 E HN 0.298 nan 8.360 nan 0.000 0.458 40 F N 1.664 121.607 119.950 -0.012 0.000 2.186 40 F HA -0.066 4.464 4.527 0.004 0.000 0.299 40 F C 1.888 177.697 175.800 0.015 0.000 1.090 40 F CA 1.254 59.259 58.000 0.008 0.000 1.307 40 F CB -0.539 38.474 39.000 0.021 0.000 1.019 40 F HN 0.115 nan 8.300 nan 0.000 0.489 41 N N -0.004 118.807 118.700 0.186 0.000 2.120 41 N HA -0.184 4.558 4.740 0.004 0.000 0.188 41 N C 1.618 177.162 175.510 0.057 0.000 1.024 41 N CA 1.260 54.371 53.050 0.102 0.000 0.852 41 N CB -0.123 38.401 38.487 0.063 0.000 1.003 41 N HN 0.249 nan 8.380 nan 0.000 0.424 42 K N 0.391 120.817 120.400 0.043 0.000 2.103 42 K HA -0.002 4.320 4.320 0.004 0.000 0.204 42 K C 1.853 178.451 176.600 -0.004 0.000 1.052 42 K CA 0.657 56.954 56.287 0.017 0.000 0.945 42 K CB 0.070 32.578 32.500 0.012 0.000 0.722 42 K HN -0.074 nan 8.250 nan 0.000 0.443 43 R N 0.953 121.440 120.500 -0.022 0.000 2.280 43 R HA 0.021 4.363 4.340 0.004 0.000 0.207 43 R C 0.137 176.386 176.300 -0.085 0.000 1.043 43 R CA 0.697 56.747 56.100 -0.084 0.000 1.006 43 R CB -0.716 29.475 30.300 -0.183 0.000 0.885 43 R HN 0.346 nan 8.270 nan 0.000 0.467 44 N N -1.948 116.731 118.700 -0.035 0.000 2.965 44 N HA -0.181 4.562 4.740 0.004 0.000 0.232 44 N C -1.018 174.486 175.510 -0.009 0.000 0.913 44 N CA 0.651 53.697 53.050 -0.008 0.000 0.981 44 N CB -0.736 37.743 38.487 -0.013 0.000 1.077 44 N HN 0.123 nan 8.380 nan 0.000 0.589 45 I N 1.055 121.580 120.570 -0.075 0.000 2.428 45 I HA 0.120 4.292 4.170 0.004 0.000 0.289 45 I C 0.683 176.901 176.117 0.169 0.000 1.019 45 I CA -0.372 60.885 61.300 -0.073 0.000 1.351 45 I CB 1.234 38.982 38.000 -0.420 0.000 1.412 45 I HN -0.034 nan 8.210 nan 0.000 0.513 46 T N 6.128 120.818 114.554 0.226 0.000 2.734 46 T HA 0.103 4.455 4.350 0.004 0.000 0.269 46 T C 0.612 175.593 174.700 0.469 0.000 0.964 46 T CA -0.364 61.936 62.100 0.334 0.000 1.226 46 T CB -0.197 68.820 68.868 0.249 0.000 0.910 46 T HN 0.682 nan 8.240 nan 0.000 0.534 47 A N 5.855 128.951 122.820 0.460 0.000 2.489 47 A HA 0.374 4.696 4.320 0.004 0.000 0.289 47 A C 0.322 178.038 177.584 0.220 0.000 1.216 47 A CA -0.100 52.087 52.037 0.250 0.000 0.883 47 A CB -0.543 18.511 19.000 0.090 0.000 1.110 47 A HN 0.866 nan 8.150 nan 0.000 0.523 48 I N 3.268 123.951 120.570 0.188 0.000 2.436 48 I HA 0.297 4.469 4.170 0.004 0.000 0.289 48 I C -0.468 175.710 176.117 0.102 0.000 1.010 48 I CA -0.486 60.936 61.300 0.204 0.000 1.098 48 I CB 1.969 40.108 38.000 0.231 0.000 1.266 48 I HN 0.466 nan 8.210 nan 0.000 0.434 49 I N 6.090 126.715 120.570 0.092 0.000 2.287 49 I HA 0.295 4.467 4.170 0.004 0.000 0.290 49 I C 0.704 176.883 176.117 0.104 0.000 1.069 49 I CA -0.215 61.122 61.300 0.062 0.000 1.237 49 I CB 1.035 39.059 38.000 0.041 0.000 1.418 49 I HN 0.599 nan 8.210 nan 0.000 0.481 50 A N 5.979 128.871 122.820 0.120 0.000 2.454 50 A HA 0.238 4.560 4.320 0.004 0.000 0.260 50 A C 0.067 177.808 177.584 0.261 0.000 1.106 50 A CA -0.060 52.094 52.037 0.195 0.000 0.780 50 A CB 0.223 19.296 19.000 0.122 0.000 1.044 50 A HN 0.746 nan 8.150 nan 0.000 0.498 51 E N 0.962 121.353 120.200 0.319 0.000 2.214 51 E HA 0.480 4.833 4.350 0.004 0.000 0.274 51 E C -1.735 175.085 176.600 0.367 0.000 0.977 51 E CA -0.509 56.057 56.400 0.278 0.000 0.827 51 E CB 1.037 30.830 29.700 0.156 0.000 1.130 51 E HN 0.599 nan 8.360 nan 0.000 0.394 52 Y N 4.256 124.641 120.300 0.141 0.000 2.376 52 Y HA 0.315 4.868 4.550 0.004 0.000 0.326 52 Y C -1.405 174.491 175.900 -0.006 0.000 0.970 52 Y CA -0.714 57.375 58.100 -0.018 0.000 1.248 52 Y CB 0.504 39.003 38.460 0.066 0.000 1.117 52 Y HN 0.346 nan 8.280 nan 0.000 0.476 53 K N 5.218 125.356 120.400 -0.437 0.000 2.565 53 K HA 0.506 4.829 4.320 0.004 0.000 0.249 53 K C -0.405 175.961 176.600 -0.390 0.000 0.958 53 K CA -0.907 55.219 56.287 -0.268 0.000 0.806 53 K CB 2.084 34.618 32.500 0.057 0.000 1.194 53 K HN 0.595 nan 8.250 nan 0.000 0.434 54 R N 1.280 121.550 120.500 -0.383 0.000 2.093 54 R HA 0.007 4.349 4.340 0.004 0.000 0.224 54 R C 0.450 176.655 176.300 -0.159 0.000 1.101 54 R CA 0.848 56.774 56.100 -0.290 0.000 0.979 54 R CB 0.110 30.284 30.300 -0.209 0.000 0.877 54 R HN 0.551 nan 8.270 nan 0.000 0.441 55 K N 0.798 121.129 120.400 -0.115 0.000 2.328 55 K HA 0.318 4.641 4.320 0.004 0.000 0.246 55 K C -1.374 175.120 176.600 -0.176 0.000 0.955 55 K CA -0.457 55.760 56.287 -0.116 0.000 0.817 55 K CB 2.191 34.636 32.500 -0.092 0.000 1.208 55 K HN -0.057 nan 8.250 nan 0.000 0.432 56 S N 2.118 117.675 115.700 -0.238 0.000 2.537 56 S HA 0.391 4.863 4.470 0.004 0.000 0.271 56 S C -2.331 172.071 174.600 -0.329 0.000 1.148 56 S CA -1.241 56.713 58.200 -0.410 0.000 0.868 56 S CB 1.550 64.657 63.200 -0.155 0.000 1.115 56 S HN 0.617 nan 8.310 nan 0.000 0.461 57 P HA -0.010 nan 4.420 nan 0.000 0.225 57 P C 0.760 178.007 177.300 -0.088 0.000 1.148 57 P CA 0.837 63.830 63.100 -0.179 0.000 0.779 57 P CB 0.045 31.654 31.700 -0.152 0.000 0.780 58 S N -0.090 115.566 115.700 -0.074 0.000 2.500 58 S HA 0.302 4.775 4.470 0.004 0.000 0.174 58 S C 1.568 176.147 174.600 -0.034 0.000 0.857 58 S CA 0.258 58.440 58.200 -0.029 0.000 0.905 58 S CB -1.432 61.770 63.200 0.003 0.000 0.819 58 S HN 0.233 nan 8.310 nan 0.000 0.557 59 G N 1.520 110.302 108.800 -0.029 0.000 2.785 59 G HA2 0.373 4.335 3.960 0.004 0.000 0.256 59 G HA3 0.373 4.335 3.960 0.004 0.000 0.256 59 G C -0.321 174.552 174.900 -0.045 0.000 1.248 59 G CA -0.344 44.739 45.100 -0.029 0.000 0.914 59 G HN 0.327 nan 8.290 nan 0.000 0.580 60 L N -0.864 120.336 121.223 -0.039 0.000 2.431 60 L HA 0.245 4.588 4.340 0.004 0.000 0.260 60 L C -0.256 176.581 176.870 -0.055 0.000 1.098 60 L CA -0.778 54.036 54.840 -0.042 0.000 0.800 60 L CB 0.955 42.995 42.059 -0.031 0.000 1.210 60 L HN 0.358 nan 8.230 nan 0.000 0.465 61 D N 1.163 121.530 120.400 -0.055 0.000 2.344 61 D HA 0.198 4.841 4.640 0.004 0.000 0.253 61 D C -0.596 175.667 176.300 -0.060 0.000 1.255 61 D CA 0.379 54.341 54.000 -0.063 0.000 0.894 61 D CB 1.064 41.832 40.800 -0.053 0.000 1.067 61 D HN -0.023 nan 8.370 nan 0.000 0.492 62 V N 3.423 123.288 119.914 -0.081 0.000 2.305 62 V HA 0.157 4.280 4.120 0.004 0.000 0.275 62 V C -0.616 175.419 176.094 -0.098 0.000 1.020 62 V CA -0.712 61.542 62.300 -0.076 0.000 0.811 62 V CB 1.123 32.903 31.823 -0.070 0.000 1.031 62 V HN 0.312 nan 8.190 nan 0.000 0.439 63 E N 5.028 125.193 120.200 -0.059 0.000 2.290 63 E HA 0.461 4.814 4.350 0.004 0.000 0.277 63 E C -0.006 176.594 176.600 -0.000 0.000 1.035 63 E CA 0.326 56.705 56.400 -0.034 0.000 0.873 63 E CB 0.806 30.501 29.700 -0.008 0.000 1.029 63 E HN 0.710 nan 8.360 nan 0.000 0.419 64 R N 1.900 122.430 120.500 0.049 0.000 2.922 64 R HA 0.383 4.725 4.340 0.004 0.000 0.256 64 R C -1.124 175.294 176.300 0.198 0.000 1.138 64 R CA -0.844 55.324 56.100 0.114 0.000 0.995 64 R CB 1.133 31.505 30.300 0.119 0.000 1.226 64 R HN 0.454 nan 8.270 nan 0.000 0.481 65 D N 0.950 121.445 120.400 0.158 0.000 2.249 65 D HA 0.227 4.870 4.640 0.004 0.000 0.246 65 D C -1.501 174.815 176.300 0.028 0.000 1.114 65 D CA -2.129 51.935 54.000 0.106 0.000 0.854 65 D CB 1.698 42.540 40.800 0.070 0.000 1.132 65 D HN 0.182 nan 8.370 nan 0.000 0.461 66 P HA -0.161 nan 4.420 nan 0.000 0.217 66 P C 1.186 178.336 177.300 -0.249 0.000 1.150 66 P CA 0.862 63.636 63.100 -0.542 0.000 0.832 66 P CB 0.350 31.857 31.700 -0.320 0.000 0.787 67 I N 0.219 120.737 120.570 -0.087 0.000 2.480 67 I HA -0.036 4.136 4.170 0.004 0.000 0.251 67 I C 2.633 178.765 176.117 0.025 0.000 1.124 67 I CA 0.822 62.104 61.300 -0.030 0.000 1.444 67 I CB -1.667 36.325 38.000 -0.014 0.000 1.098 67 I HN 0.080 nan 8.210 nan 0.000 0.428 68 E N 0.887 121.122 120.200 0.058 0.000 2.047 68 E HA -0.281 4.072 4.350 0.004 0.000 0.191 68 E C 2.431 179.139 176.600 0.179 0.000 0.987 68 E CA 1.267 57.731 56.400 0.106 0.000 0.799 68 E CB -0.304 29.455 29.700 0.099 0.000 0.752 68 E HN 0.442 nan 8.360 nan 0.000 0.449 69 Y N 1.494 121.821 120.300 0.046 0.000 2.097 69 Y HA -0.305 4.247 4.550 0.004 0.000 0.282 69 Y C 2.777 178.751 175.900 0.123 0.000 1.152 69 Y CA 2.540 60.706 58.100 0.110 0.000 1.136 69 Y CB -0.428 38.090 38.460 0.097 0.000 0.975 69 Y HN 0.229 nan 8.280 nan 0.000 0.498 70 S N -0.114 115.621 115.700 0.059 0.000 2.383 70 S HA -0.210 4.263 4.470 0.004 0.000 0.229 70 S C 2.020 176.602 174.600 -0.030 0.000 1.030 70 S CA 1.297 59.474 58.200 -0.037 0.000 1.002 70 S CB -0.435 62.743 63.200 -0.037 0.000 0.829 70 S HN 0.380 nan 8.310 nan 0.000 0.467 71 K N 0.265 120.679 120.400 0.023 0.000 2.057 71 K HA 0.030 4.353 4.320 0.004 0.000 0.206 71 K C 1.822 178.450 176.600 0.046 0.000 1.050 71 K CA 1.247 57.551 56.287 0.027 0.000 0.935 71 K CB -0.605 31.929 32.500 0.056 0.000 0.715 71 K HN 0.569 nan 8.250 nan 0.000 0.439 72 F N 0.578 120.516 119.950 -0.021 0.000 2.259 72 F HA -0.116 4.413 4.527 0.004 0.000 0.298 72 F C 2.116 177.950 175.800 0.057 0.000 1.088 72 F CA 1.019 59.039 58.000 0.034 0.000 1.358 72 F CB 0.076 39.107 39.000 0.052 0.000 1.040 72 F HN -0.084 nan 8.300 nan 0.000 0.505 73 M N 0.396 119.966 119.600 -0.050 0.000 2.476 73 M HA 0.008 4.490 4.480 0.004 0.000 0.262 73 M C 1.956 178.196 176.300 -0.099 0.000 1.111 73 M CA 0.965 56.205 55.300 -0.100 0.000 1.127 73 M CB -0.406 32.058 32.600 -0.227 0.000 1.376 73 M HN 0.308 nan 8.290 nan 0.000 0.465 74 E N -0.580 119.550 120.200 -0.116 0.000 2.409 74 E HA -0.163 4.190 4.350 0.004 0.000 0.198 74 E C 1.608 178.105 176.600 -0.171 0.000 1.024 74 E CA 0.907 57.243 56.400 -0.106 0.000 0.861 74 E CB -0.180 29.468 29.700 -0.086 0.000 0.788 74 E HN 0.452 nan 8.360 nan 0.000 0.521 75 R N -1.014 119.293 120.500 -0.320 0.000 2.240 75 R HA 0.035 4.378 4.340 0.004 0.000 0.203 75 R C 0.597 176.392 176.300 -0.841 0.000 1.011 75 R CA 1.160 56.887 56.100 -0.622 0.000 1.007 75 R CB 0.104 29.842 30.300 -0.937 0.000 0.911 75 R HN 0.363 nan 8.270 nan 0.000 0.468 76 Y N -1.355 118.870 120.300 -0.126 0.000 2.844 76 Y HA 0.360 4.913 4.550 0.004 0.000 0.256 76 Y C 0.850 176.808 175.900 0.097 0.000 1.134 76 Y CA -0.461 57.619 58.100 -0.032 0.000 1.209 76 Y CB -0.158 38.241 38.460 -0.103 0.000 1.418 76 Y HN -0.106 nan 8.280 nan 0.000 0.459 77 A N 0.917 123.848 122.820 0.185 0.000 2.492 77 A HA 0.203 4.525 4.320 0.004 0.000 0.236 77 A C 1.306 178.895 177.584 0.008 0.000 1.078 77 A CA 0.425 52.533 52.037 0.117 0.000 0.773 77 A CB 0.339 19.365 19.000 0.043 0.000 1.023 77 A HN 0.297 nan 8.150 nan 0.000 0.504 78 V N 1.014 120.810 119.914 -0.196 0.000 3.406 78 V HA 0.469 4.591 4.120 0.004 0.000 0.263 78 V C 0.928 176.821 176.094 -0.336 0.000 1.172 78 V CA 1.826 63.721 62.300 -0.675 0.000 1.140 78 V CB -0.617 30.646 31.823 -0.933 0.000 0.784 78 V HN 1.631 nan 8.190 nan 0.000 0.467 79 G N -0.520 108.189 108.800 -0.150 0.000 2.338 79 G HA2 0.436 4.398 3.960 0.004 0.000 0.295 79 G HA3 0.436 4.398 3.960 0.004 0.000 0.295 79 G C -2.251 172.636 174.900 -0.022 0.000 1.461 79 G CA -0.653 44.397 45.100 -0.083 0.000 0.817 79 G HN -0.014 nan 8.290 nan 0.000 0.556 80 L N 0.648 121.870 121.223 -0.001 0.000 2.362 80 L HA 0.829 5.172 4.340 0.004 0.000 0.271 80 L C 0.285 177.184 176.870 0.049 0.000 1.002 80 L CA -1.016 53.852 54.840 0.046 0.000 0.818 80 L CB 1.610 43.700 42.059 0.052 0.000 1.298 80 L HN 0.659 nan 8.230 nan 0.000 0.420 81 S N 3.781 119.532 115.700 0.084 0.000 2.449 81 S HA 0.779 5.251 4.470 0.004 0.000 0.310 81 S C -0.745 173.906 174.600 0.085 0.000 1.096 81 S CA -0.582 57.645 58.200 0.045 0.000 1.095 81 S CB 0.450 63.666 63.200 0.027 0.000 1.007 81 S HN 0.346 nan 8.310 nan 0.000 0.474 82 I N 5.131 125.724 120.570 0.038 0.000 2.465 82 I HA 0.377 4.550 4.170 0.004 0.000 0.291 82 I C -0.716 175.397 176.117 -0.006 0.000 1.014 82 I CA -0.917 60.427 61.300 0.073 0.000 1.093 82 I CB 1.700 39.736 38.000 0.060 0.000 1.267 82 I HN 0.537 nan 8.210 nan 0.000 0.431 83 L N 6.334 127.569 121.223 0.021 0.000 2.315 83 L HA 0.206 4.549 4.340 0.004 0.000 0.278 83 L C 1.287 178.173 176.870 0.028 0.000 1.088 83 L CA 0.047 54.852 54.840 -0.058 0.000 0.899 83 L CB 0.331 42.345 42.059 -0.074 0.000 1.277 83 L HN 0.684 nan 8.230 nan 0.000 0.431 84 T N -2.398 112.157 114.554 0.002 0.000 3.361 84 T HA 0.026 4.379 4.350 0.004 0.000 0.251 84 T C 0.691 175.522 174.700 0.217 0.000 1.131 84 T CA -0.168 62.000 62.100 0.113 0.000 1.001 84 T CB -0.023 68.832 68.868 -0.022 0.000 1.003 84 T HN 0.260 nan 8.240 nan 0.000 0.558 85 E N 1.694 121.986 120.200 0.153 0.000 1.996 85 E HA 0.177 4.529 4.350 0.004 0.000 0.280 85 E C 0.497 177.277 176.600 0.299 0.000 1.092 85 E CA -0.088 56.463 56.400 0.253 0.000 0.862 85 E CB 0.809 30.641 29.700 0.219 0.000 1.066 85 E HN 0.452 nan 8.360 nan 0.000 0.396 86 E N 3.152 123.487 120.200 0.224 0.000 2.051 86 E HA -0.187 4.166 4.350 0.004 0.000 0.192 86 E C 1.353 178.013 176.600 0.100 0.000 0.991 86 E CA 1.597 58.086 56.400 0.147 0.000 0.799 86 E CB 0.284 30.039 29.700 0.091 0.000 0.748 86 E HN 0.397 nan 8.360 nan 0.000 0.449 87 K N -0.293 120.145 120.400 0.064 0.000 1.965 87 K HA -0.166 4.156 4.320 0.004 0.000 0.220 87 K C 2.122 178.619 176.600 -0.171 0.000 1.046 87 K CA 1.898 58.097 56.287 -0.146 0.000 0.974 87 K CB -0.437 31.833 32.500 -0.384 0.000 0.738 87 K HN 0.186 nan 8.250 nan 0.000 0.444 88 Y N -0.925 119.454 120.300 0.131 0.000 2.457 88 Y HA -0.023 4.531 4.550 0.006 0.000 0.292 88 Y C 1.626 177.329 175.900 -0.329 0.000 1.125 88 Y CA 0.613 58.670 58.100 -0.070 0.000 1.254 88 Y CB 0.014 38.437 38.460 -0.060 0.000 1.012 88 Y HN 0.065 nan 8.280 nan 0.000 0.555 89 F N -0.887 119.184 119.950 0.202 0.000 2.682 89 F HA 0.199 4.728 4.527 0.003 0.000 0.308 89 F C 0.575 176.395 175.800 0.033 0.000 1.093 89 F CA -0.379 57.679 58.000 0.097 0.000 1.244 89 F CB -0.049 39.002 39.000 0.084 0.000 1.052 89 F HN -0.049 nan 8.300 nan 0.000 0.573 90 N N 1.482 120.276 118.700 0.156 0.000 2.650 90 N HA -0.143 4.600 4.740 0.004 0.000 0.272 90 N C -0.305 175.268 175.510 0.106 0.000 1.058 90 N CA 0.356 53.458 53.050 0.087 0.000 0.765 90 N CB -0.780 37.718 38.487 0.018 0.000 0.902 90 N HN 0.494 nan 8.380 nan 0.000 0.551 91 G N -0.202 108.690 108.800 0.153 0.000 2.619 91 G HA2 0.591 4.554 3.960 0.004 0.000 0.296 91 G HA3 0.591 4.554 3.960 0.004 0.000 0.296 91 G C -1.415 173.588 174.900 0.172 0.000 1.334 91 G CA -0.180 45.015 45.100 0.157 0.000 0.934 91 G HN 0.276 nan 8.290 nan 0.000 0.476 92 S N -0.724 115.081 115.700 0.175 0.000 2.634 92 S HA 0.467 4.940 4.470 0.004 0.000 0.296 92 S C 0.340 175.083 174.600 0.238 0.000 1.104 92 S CA -0.667 57.660 58.200 0.212 0.000 0.920 92 S CB 1.199 64.492 63.200 0.155 0.000 1.111 92 S HN 0.514 nan 8.310 nan 0.000 0.493 93 Y N 0.750 121.076 120.300 0.043 0.000 2.421 93 Y HA -0.022 4.530 4.550 0.004 0.000 0.292 93 Y C 2.256 178.170 175.900 0.025 0.000 1.136 93 Y CA 0.749 58.868 58.100 0.031 0.000 1.255 93 Y CB 0.311 38.788 38.460 0.029 0.000 0.991 93 Y HN 0.606 nan 8.280 nan 0.000 0.552 94 E N -0.713 119.585 120.200 0.164 0.000 2.170 94 E HA -0.078 4.274 4.350 0.004 0.000 0.191 94 E C 2.103 178.737 176.600 0.058 0.000 0.981 94 E CA 1.106 57.561 56.400 0.091 0.000 0.830 94 E CB -0.310 29.441 29.700 0.084 0.000 0.775 94 E HN 0.397 nan 8.360 nan 0.000 0.470 95 T N 3.037 117.636 114.554 0.075 0.000 2.674 95 T HA -0.113 4.239 4.350 0.004 0.000 0.265 95 T C 1.833 176.544 174.700 0.017 0.000 1.039 95 T CA 0.736 62.874 62.100 0.062 0.000 1.150 95 T CB -0.350 68.596 68.868 0.129 0.000 0.864 95 T HN 0.089 nan 8.240 nan 0.000 0.427 96 L N 1.609 122.835 121.223 0.005 0.000 2.013 96 L HA -0.150 4.192 4.340 0.004 0.000 0.212 96 L C 2.564 179.398 176.870 -0.060 0.000 1.073 96 L CA 1.970 56.779 54.840 -0.050 0.000 0.753 96 L CB -0.806 41.172 42.059 -0.136 0.000 0.890 96 L HN 0.242 nan 8.230 nan 0.000 0.432 97 R N -0.175 120.297 120.500 -0.045 0.000 2.083 97 R HA -0.236 4.106 4.340 0.004 0.000 0.237 97 R C 2.261 178.541 176.300 -0.034 0.000 1.137 97 R CA 1.983 58.060 56.100 -0.039 0.000 0.951 97 R CB -0.039 30.257 30.300 -0.006 0.000 0.851 97 R HN 0.198 nan 8.270 nan 0.000 0.434 98 K N 0.364 120.752 120.400 -0.020 0.000 2.057 98 K HA 0.006 4.329 4.320 0.004 0.000 0.206 98 K C 1.875 178.452 176.600 -0.038 0.000 1.050 98 K CA 1.236 57.509 56.287 -0.023 0.000 0.935 98 K CB -0.179 32.313 32.500 -0.013 0.000 0.715 98 K HN 0.230 nan 8.250 nan 0.000 0.439 99 I N 0.261 120.802 120.570 -0.049 0.000 2.179 99 I HA -0.291 3.881 4.170 0.004 0.000 0.242 99 I C 2.149 178.235 176.117 -0.052 0.000 1.088 99 I CA 1.300 62.564 61.300 -0.060 0.000 1.357 99 I CB -0.431 37.527 38.000 -0.069 0.000 1.051 99 I HN 0.116 nan 8.210 nan 0.000 0.409 100 A N 0.462 123.248 122.820 -0.056 0.000 1.940 100 A HA -0.210 4.112 4.320 0.004 0.000 0.219 100 A C 2.477 180.027 177.584 -0.058 0.000 1.176 100 A CA 2.297 54.296 52.037 -0.063 0.000 0.631 100 A CB -0.697 18.255 19.000 -0.080 0.000 0.814 100 A HN 0.448 nan 8.150 nan 0.000 0.446 101 S N 0.636 116.305 115.700 -0.052 0.000 2.368 101 S HA -0.160 4.312 4.470 0.004 0.000 0.225 101 S C 2.230 176.806 174.600 -0.039 0.000 1.030 101 S CA 1.652 59.825 58.200 -0.045 0.000 0.999 101 S CB -0.524 62.655 63.200 -0.036 0.000 0.844 101 S HN 0.909 nan 8.310 nan 0.000 0.459 102 S N 1.075 116.752 115.700 -0.038 0.000 2.481 102 S HA 0.078 4.551 4.470 0.004 0.000 0.231 102 S C 0.682 175.260 174.600 -0.036 0.000 0.996 102 S CA 0.353 58.533 58.200 -0.033 0.000 0.942 102 S CB -0.736 62.446 63.200 -0.031 0.000 0.768 102 S HN 0.470 nan 8.310 nan 0.000 0.520 103 V N -0.689 119.200 119.914 -0.042 0.000 2.914 103 V HA 0.798 4.920 4.120 0.004 0.000 0.314 103 V C 0.255 176.321 176.094 -0.047 0.000 1.084 103 V CA -0.352 61.921 62.300 -0.045 0.000 0.963 103 V CB 1.867 33.662 31.823 -0.048 0.000 1.025 103 V HN 0.234 nan 8.190 nan 0.000 0.432 104 S N 2.817 118.490 115.700 -0.046 0.000 2.573 104 S HA 0.438 4.911 4.470 0.004 0.000 0.244 104 S C 0.209 174.783 174.600 -0.042 0.000 0.984 104 S CA 0.007 58.181 58.200 -0.043 0.000 1.001 104 S CB -1.095 62.081 63.200 -0.039 0.000 0.788 104 S HN 1.220 nan 8.310 nan 0.000 0.456 105 I N -2.726 117.816 120.570 -0.047 0.000 2.603 105 I HA 0.690 4.862 4.170 0.004 0.000 0.300 105 I C -3.176 172.909 176.117 -0.054 0.000 1.017 105 I CA -3.099 58.170 61.300 -0.051 0.000 1.098 105 I CB 1.246 39.213 38.000 -0.055 0.000 1.279 105 I HN -0.236 nan 8.210 nan 0.000 0.437 106 P HA 0.120 nan 4.420 nan 0.000 0.264 106 P C -0.909 176.367 177.300 -0.040 0.000 1.173 106 P CA 0.580 63.648 63.100 -0.052 0.000 0.761 106 P CB 0.385 32.047 31.700 -0.063 0.000 0.794 107 I N 2.309 122.859 120.570 -0.033 0.000 2.689 107 I HA 0.430 4.603 4.170 0.004 0.000 0.299 107 I C -0.489 175.614 176.117 -0.023 0.000 1.059 107 I CA -0.920 60.363 61.300 -0.029 0.000 1.055 107 I CB 2.019 39.992 38.000 -0.045 0.000 1.243 107 I HN 0.156 nan 8.210 nan 0.000 0.425 108 L N 6.566 127.775 121.223 -0.024 0.000 2.415 108 L HA 0.478 4.821 4.340 0.004 0.000 0.268 108 L C -0.751 176.079 176.870 -0.067 0.000 0.984 108 L CA -0.586 54.234 54.840 -0.034 0.000 0.853 108 L CB 1.510 43.555 42.059 -0.024 0.000 1.215 108 L HN 0.698 nan 8.230 nan 0.000 0.419 109 M N 5.489 125.034 119.600 -0.091 0.000 2.292 109 M HA 0.097 4.579 4.480 0.004 0.000 0.342 109 M C -0.339 175.875 176.300 -0.143 0.000 1.538 109 M CA 0.346 55.567 55.300 -0.131 0.000 1.163 109 M CB 0.135 32.634 32.600 -0.168 0.000 1.823 109 M HN 0.467 nan 8.290 nan 0.000 0.462 110 K N 4.841 125.140 120.400 -0.170 0.000 2.268 110 K HA 0.168 4.491 4.320 0.004 0.000 0.276 110 K C -1.004 175.381 176.600 -0.358 0.000 1.080 110 K CA -0.329 55.804 56.287 -0.256 0.000 0.910 110 K CB 0.591 32.936 32.500 -0.259 0.000 1.163 110 K HN 0.732 nan 8.250 nan 0.000 0.465 111 D N 2.107 122.282 120.400 -0.375 0.000 3.096 111 D HA 0.314 4.957 4.640 0.004 0.000 0.277 111 D C -1.131 174.807 176.300 -0.603 0.000 1.256 111 D CA -0.474 53.283 54.000 -0.404 0.000 1.044 111 D CB 0.817 41.567 40.800 -0.083 0.000 1.318 111 D HN 0.317 nan 8.370 nan 0.000 0.622 112 F N 1.575 121.518 119.950 -0.013 0.000 2.453 112 F HA 0.349 4.877 4.527 0.003 0.000 0.358 112 F C 0.051 175.866 175.800 0.025 0.000 1.129 112 F CA -0.807 57.190 58.000 -0.005 0.000 1.200 112 F CB 0.891 39.901 39.000 0.018 0.000 1.431 112 F HN 0.037 nan 8.300 nan 0.000 0.503 113 I N 3.897 124.539 120.570 0.120 0.000 2.494 113 I HA 0.036 4.209 4.170 0.004 0.000 0.289 113 I C 1.057 177.240 176.117 0.109 0.000 1.106 113 I CA 0.169 61.532 61.300 0.106 0.000 1.369 113 I CB 0.335 38.374 38.000 0.066 0.000 1.410 113 I HN 0.441 nan 8.210 nan 0.000 0.523 114 V N 3.139 123.117 119.914 0.107 0.000 3.485 114 V HA 0.373 4.496 4.120 0.004 0.000 0.280 114 V C 0.517 176.647 176.094 0.060 0.000 1.495 114 V CA 0.020 62.367 62.300 0.080 0.000 1.018 114 V CB -0.077 31.791 31.823 0.075 0.000 0.818 114 V HN 0.616 nan 8.190 nan 0.000 0.436 115 K N 0.704 121.146 120.400 0.070 0.000 2.422 115 K HA 0.513 4.836 4.320 0.004 0.000 0.251 115 K C 0.036 176.674 176.600 0.064 0.000 0.933 115 K CA -0.458 55.857 56.287 0.047 0.000 0.798 115 K CB 2.786 35.312 32.500 0.042 0.000 1.238 115 K HN 0.046 nan 8.250 nan 0.000 0.428 116 E N 0.453 120.656 120.200 0.006 0.000 2.267 116 E HA -0.217 4.136 4.350 0.004 0.000 0.197 116 E C 1.526 178.217 176.600 0.152 0.000 0.998 116 E CA 1.654 58.056 56.400 0.003 0.000 0.830 116 E CB 0.031 29.473 29.700 -0.430 0.000 0.751 116 E HN 0.628 nan 8.360 nan 0.000 0.491 117 S N 0.794 116.555 115.700 0.102 0.000 2.383 117 S HA -0.244 4.229 4.470 0.004 0.000 0.227 117 S C 1.990 176.707 174.600 0.195 0.000 1.026 117 S CA 0.886 59.176 58.200 0.152 0.000 0.981 117 S CB -0.193 63.065 63.200 0.097 0.000 0.818 117 S HN 0.219 nan 8.310 nan 0.000 0.472 118 Q N 0.254 120.161 119.800 0.179 0.000 2.181 118 Q HA -0.024 4.318 4.340 0.004 0.000 0.205 118 Q C 2.049 178.151 176.000 0.170 0.000 0.980 118 Q CA 1.394 57.316 55.803 0.198 0.000 0.862 118 Q CB -0.307 28.537 28.738 0.177 0.000 0.905 118 Q HN 0.557 nan 8.270 nan 0.000 0.429 119 I N 0.977 121.671 120.570 0.208 0.000 2.252 119 I HA -0.231 3.942 4.170 0.004 0.000 0.245 119 I C 1.566 177.734 176.117 0.086 0.000 1.102 119 I CA 1.201 62.608 61.300 0.178 0.000 1.385 119 I CB -1.176 37.031 38.000 0.344 0.000 1.064 119 I HN 0.206 nan 8.210 nan 0.000 0.414 120 D N 1.612 122.152 120.400 0.233 0.000 2.095 120 D HA -0.195 4.447 4.640 0.004 0.000 0.192 120 D C 1.700 178.057 176.300 0.095 0.000 0.990 120 D CA 1.589 55.690 54.000 0.168 0.000 0.836 120 D CB -0.454 40.532 40.800 0.310 0.000 0.979 120 D HN 0.258 nan 8.370 nan 0.000 0.447 121 D N 1.001 121.495 120.400 0.157 0.000 2.157 121 D HA -0.205 4.437 4.640 0.004 0.000 0.191 121 D C 1.992 178.306 176.300 0.023 0.000 1.004 121 D CA 1.726 55.830 54.000 0.173 0.000 0.854 121 D CB -0.634 40.416 40.800 0.417 0.000 0.936 121 D HN 0.211 nan 8.370 nan 0.000 0.446 122 A N 0.169 122.980 122.820 -0.014 0.000 1.884 122 A HA -0.279 4.043 4.320 0.004 0.000 0.219 122 A C 2.292 179.820 177.584 -0.094 0.000 1.197 122 A CA 1.997 53.976 52.037 -0.096 0.000 0.637 122 A CB -1.355 17.614 19.000 -0.051 0.000 0.827 122 A HN 0.425 nan 8.150 nan 0.000 0.450 123 Y N 0.876 121.007 120.300 -0.282 0.000 2.114 123 Y HA -0.195 4.358 4.550 0.004 0.000 0.284 123 Y C 2.095 177.852 175.900 -0.239 0.000 1.143 123 Y CA 2.074 59.950 58.100 -0.373 0.000 1.135 123 Y CB -0.151 37.801 38.460 -0.846 0.000 0.980 123 Y HN 0.317 nan 8.280 nan 0.000 0.499 124 N N 0.249 118.886 118.700 -0.106 0.000 2.573 124 N HA -0.095 4.647 4.740 0.004 0.000 0.187 124 N C 1.302 176.739 175.510 -0.120 0.000 1.107 124 N CA 0.742 53.724 53.050 -0.114 0.000 0.918 124 N CB 0.048 38.561 38.487 0.043 0.000 0.966 124 N HN 0.358 nan 8.380 nan 0.000 0.448 125 L N -1.262 119.883 121.223 -0.130 0.000 2.286 125 L HA 0.289 4.632 4.340 0.004 0.000 0.203 125 L C 1.585 178.368 176.870 -0.145 0.000 1.068 125 L CA 1.161 55.930 54.840 -0.118 0.000 0.811 125 L CB -0.056 41.909 42.059 -0.157 0.000 0.989 125 L HN 0.236 nan 8.230 nan 0.000 0.467 126 G N -2.322 106.370 108.800 -0.180 0.000 3.288 126 G HA2 0.039 4.001 3.960 0.004 0.000 0.219 126 G HA3 0.039 4.001 3.960 0.004 0.000 0.219 126 G C 0.362 175.176 174.900 -0.144 0.000 0.944 126 G CA -0.125 44.875 45.100 -0.166 0.000 0.854 126 G HN 0.479 nan 8.290 nan 0.000 0.632 127 A N 0.507 123.244 122.820 -0.139 0.000 2.483 127 A HA 0.518 4.840 4.320 0.004 0.000 0.238 127 A C 0.675 178.218 177.584 -0.067 0.000 1.070 127 A CA 0.895 52.874 52.037 -0.096 0.000 0.770 127 A CB 0.298 19.243 19.000 -0.092 0.000 1.008 127 A HN 0.120 nan 8.150 nan 0.000 0.497 128 D N -0.358 120.021 120.400 -0.034 0.000 2.469 128 D HA 0.236 4.878 4.640 0.004 0.000 0.215 128 D C 0.135 176.452 176.300 0.029 0.000 1.154 128 D CA 0.910 54.907 54.000 -0.005 0.000 0.832 128 D CB 0.798 41.586 40.800 -0.020 0.000 1.008 128 D HN 0.583 nan 8.370 nan 0.000 0.506 129 T N -0.928 113.641 114.554 0.026 0.000 2.669 129 T HA 0.301 4.653 4.350 0.004 0.000 0.305 129 T C -2.202 172.503 174.700 0.010 0.000 1.838 129 T CA -0.490 61.641 62.100 0.052 0.000 0.978 129 T CB 1.222 70.164 68.868 0.122 0.000 1.851 129 T HN -0.224 nan 8.240 nan 0.000 0.503 130 V N 1.619 121.535 119.914 0.004 0.000 3.114 130 V HA 0.814 4.937 4.120 0.004 0.000 0.308 130 V C -1.128 174.928 176.094 -0.064 0.000 1.168 130 V CA -0.934 61.347 62.300 -0.033 0.000 1.015 130 V CB 2.084 33.904 31.823 -0.005 0.000 1.050 130 V HN 0.964 nan 8.190 nan 0.000 0.433 131 L N 4.852 126.016 121.223 -0.098 0.000 2.260 131 L HA 0.575 4.917 4.340 0.004 0.000 0.289 131 L C -1.032 175.784 176.870 -0.090 0.000 1.057 131 L CA 0.317 55.079 54.840 -0.131 0.000 0.811 131 L CB 0.657 42.600 42.059 -0.193 0.000 1.184 131 L HN 0.528 nan 8.230 nan 0.000 0.429 132 L N 7.134 128.312 121.223 -0.075 0.000 2.298 132 L HA 0.470 4.812 4.340 0.004 0.000 0.284 132 L C -0.617 176.234 176.870 -0.032 0.000 1.013 132 L CA -0.514 54.308 54.840 -0.030 0.000 0.824 132 L CB 1.401 43.452 42.059 -0.013 0.000 1.221 132 L HN 0.570 nan 8.230 nan 0.000 0.418 133 I N 3.665 124.237 120.570 0.004 0.000 2.291 133 I HA 0.107 4.279 4.170 0.004 0.000 0.290 133 I C 1.358 177.489 176.117 0.022 0.000 1.050 133 I CA -0.456 60.853 61.300 0.015 0.000 1.245 133 I CB 1.608 39.649 38.000 0.068 0.000 1.405 133 I HN 0.393 nan 8.210 nan 0.000 0.478 134 V N 5.575 125.492 119.914 0.005 0.000 2.453 134 V HA -0.291 3.831 4.120 0.004 0.000 0.252 134 V C 2.397 178.498 176.094 0.012 0.000 1.068 134 V CA 1.868 64.172 62.300 0.007 0.000 1.070 134 V CB -0.882 30.941 31.823 -0.001 0.000 0.664 134 V HN 0.771 nan 8.190 nan 0.000 0.461 135 K N 0.343 120.753 120.400 0.016 0.000 1.987 135 K HA -0.172 4.151 4.320 0.004 0.000 0.216 135 K C 1.992 178.599 176.600 0.012 0.000 1.051 135 K CA 2.247 58.542 56.287 0.013 0.000 0.942 135 K CB -0.429 32.081 32.500 0.015 0.000 0.722 135 K HN 0.664 nan 8.250 nan 0.000 0.444 136 I N -0.430 120.153 120.570 0.021 0.000 3.444 136 I HA 0.026 4.199 4.170 0.004 0.000 0.287 136 I C -0.345 175.783 176.117 0.020 0.000 1.302 136 I CA 0.101 61.409 61.300 0.014 0.000 1.368 136 I CB 0.054 38.064 38.000 0.017 0.000 1.048 136 I HN -0.090 nan 8.210 nan 0.000 0.487 137 L N 1.686 122.923 121.223 0.022 0.000 2.342 137 L HA 0.454 4.797 4.340 0.004 0.000 0.271 137 L C 0.679 177.557 176.870 0.014 0.000 1.008 137 L CA -0.456 54.397 54.840 0.022 0.000 0.818 137 L CB 1.798 43.874 42.059 0.029 0.000 1.296 137 L HN 0.243 nan 8.230 nan 0.000 0.427 138 T N -1.808 112.753 114.554 0.012 0.000 2.828 138 T HA 0.137 4.489 4.350 0.004 0.000 0.290 138 T C 1.007 175.713 174.700 0.010 0.000 1.019 138 T CA -0.234 61.871 62.100 0.008 0.000 1.031 138 T CB 0.672 69.543 68.868 0.006 0.000 1.001 138 T HN 0.702 nan 8.240 nan 0.000 0.531 139 E N 0.311 120.515 120.200 0.008 0.000 2.118 139 E HA -0.239 4.113 4.350 0.004 0.000 0.195 139 E C 2.263 178.869 176.600 0.010 0.000 0.992 139 E CA 1.118 57.523 56.400 0.008 0.000 0.804 139 E CB -0.038 29.666 29.700 0.006 0.000 0.741 139 E HN 0.728 nan 8.360 nan 0.000 0.458 140 R N 0.755 121.259 120.500 0.008 0.000 2.073 140 R HA -0.153 4.190 4.340 0.004 0.000 0.234 140 R C 2.041 178.347 176.300 0.011 0.000 1.134 140 R CA 2.019 58.123 56.100 0.008 0.000 0.952 140 R CB -0.043 30.259 30.300 0.004 0.000 0.850 140 R HN 0.176 nan 8.270 nan 0.000 0.433 141 E N 0.387 120.594 120.200 0.012 0.000 2.072 141 E HA -0.189 4.163 4.350 0.004 0.000 0.191 141 E C 2.058 178.674 176.600 0.026 0.000 0.985 141 E CA 1.214 57.623 56.400 0.016 0.000 0.801 141 E CB -0.169 29.541 29.700 0.017 0.000 0.750 141 E HN 0.335 nan 8.360 nan 0.000 0.452 142 L N 1.064 122.302 121.223 0.024 0.000 2.017 142 L HA -0.224 4.118 4.340 0.004 0.000 0.208 142 L C 2.448 179.336 176.870 0.031 0.000 1.073 142 L CA 1.541 56.397 54.840 0.028 0.000 0.745 142 L CB -0.162 41.909 42.059 0.020 0.000 0.894 142 L HN 0.187 nan 8.230 nan 0.000 0.432 143 E N -0.461 119.754 120.200 0.026 0.000 2.085 143 E HA -0.238 4.114 4.350 0.004 0.000 0.194 143 E C 2.196 178.818 176.600 0.036 0.000 0.994 143 E CA 1.831 58.247 56.400 0.026 0.000 0.801 143 E CB 0.098 29.810 29.700 0.019 0.000 0.743 143 E HN 0.631 nan 8.360 nan 0.000 0.453 144 S N 0.078 115.799 115.700 0.035 0.000 2.357 144 S HA -0.118 4.355 4.470 0.004 0.000 0.221 144 S C 1.958 176.607 174.600 0.082 0.000 1.031 144 S CA 0.461 58.688 58.200 0.045 0.000 0.982 144 S CB -0.356 62.856 63.200 0.020 0.000 0.853 144 S HN 0.144 nan 8.310 nan 0.000 0.458 145 L N 1.013 122.282 121.223 0.077 0.000 2.187 145 L HA 0.073 4.415 4.340 0.004 0.000 0.213 145 L C 2.260 179.205 176.870 0.125 0.000 1.100 145 L CA 1.083 55.992 54.840 0.115 0.000 0.765 145 L CB -1.126 40.983 42.059 0.083 0.000 0.904 145 L HN 0.393 nan 8.230 nan 0.000 0.437 146 L N -0.717 120.557 121.223 0.086 0.000 2.049 146 L HA -0.127 4.216 4.340 0.004 0.000 0.203 146 L C 2.416 179.332 176.870 0.077 0.000 1.074 146 L CA 1.650 56.533 54.840 0.072 0.000 0.749 146 L CB -0.820 41.269 42.059 0.050 0.000 0.907 146 L HN 0.348 nan 8.230 nan 0.000 0.439 147 E N -1.490 118.756 120.200 0.077 0.000 2.070 147 E HA -0.334 4.018 4.350 0.004 0.000 0.197 147 E C 2.142 178.799 176.600 0.096 0.000 1.004 147 E CA 1.754 58.196 56.400 0.070 0.000 0.805 147 E CB -0.363 29.377 29.700 0.066 0.000 0.744 147 E HN 0.586 nan 8.360 nan 0.000 0.451 148 Y N -0.005 120.295 120.300 -0.000 0.000 2.509 148 Y HA -0.002 4.550 4.550 0.004 0.000 0.293 148 Y C 1.723 177.647 175.900 0.040 0.000 1.133 148 Y CA 0.954 59.049 58.100 -0.009 0.000 1.283 148 Y CB -0.168 38.299 38.460 0.011 0.000 1.001 148 Y HN 0.124 nan 8.280 nan 0.000 0.555 149 A N 0.087 122.944 122.820 0.061 0.000 1.898 149 A HA -0.058 4.264 4.320 0.004 0.000 0.214 149 A C 2.242 179.820 177.584 -0.011 0.000 1.183 149 A CA 1.067 53.123 52.037 0.031 0.000 0.622 149 A CB -0.358 18.686 19.000 0.075 0.000 0.824 149 A HN 0.411 nan 8.150 nan 0.000 0.444 150 R N 0.524 121.019 120.500 -0.009 0.000 2.237 150 R HA -0.076 4.267 4.340 0.004 0.000 0.219 150 R C 2.373 178.628 176.300 -0.075 0.000 1.080 150 R CA 1.276 57.365 56.100 -0.019 0.000 0.995 150 R CB -0.226 30.073 30.300 -0.001 0.000 0.875 150 R HN 0.712 nan 8.270 nan 0.000 0.462 151 S N -0.649 114.957 115.700 -0.157 0.000 2.406 151 S HA -0.130 4.343 4.470 0.004 0.000 0.228 151 S C 1.653 176.044 174.600 -0.349 0.000 1.020 151 S CA 0.639 58.687 58.200 -0.253 0.000 0.965 151 S CB -0.283 62.721 63.200 -0.327 0.000 0.798 151 S HN 0.398 nan 8.310 nan 0.000 0.488 152 Y N 1.855 121.931 120.300 -0.373 0.000 2.546 152 Y HA 0.280 4.832 4.550 0.004 0.000 0.287 152 Y C 1.987 177.755 175.900 -0.220 0.000 1.158 152 Y CA 0.122 57.952 58.100 -0.450 0.000 1.307 152 Y CB 0.085 38.184 38.460 -0.601 0.000 1.036 152 Y HN 0.525 nan 8.280 nan 0.000 0.532 153 G N 0.819 109.625 108.800 0.011 0.000 2.175 153 G HA2 -0.299 3.663 3.960 0.004 0.000 0.244 153 G HA3 -0.299 3.663 3.960 0.004 0.000 0.244 153 G C 0.219 175.149 174.900 0.050 0.000 0.982 153 G CA 0.247 45.367 45.100 0.034 0.000 0.641 153 G HN 0.334 nan 8.290 nan 0.000 0.527 154 M N -0.699 118.937 119.600 0.061 0.000 2.423 154 M HA 0.879 5.361 4.480 0.004 0.000 0.335 154 M C -0.278 176.061 176.300 0.064 0.000 1.177 154 M CA -0.921 54.417 55.300 0.064 0.000 1.038 154 M CB 1.866 34.511 32.600 0.074 0.000 1.641 154 M HN -0.058 nan 8.290 nan 0.000 0.455 155 E N 3.740 123.992 120.200 0.088 0.000 2.267 155 E HA 0.433 4.785 4.350 0.004 0.000 0.241 155 E C -2.529 174.215 176.600 0.240 0.000 0.950 155 E CA -2.199 54.281 56.400 0.134 0.000 0.776 155 E CB 0.687 30.446 29.700 0.099 0.000 1.207 155 E HN 0.380 nan 8.360 nan 0.000 0.436 156 P HA -0.121 nan 4.420 nan 0.000 0.263 156 P C -0.263 177.032 177.300 -0.009 0.000 1.175 156 P CA 0.106 63.249 63.100 0.072 0.000 0.761 156 P CB 0.657 32.381 31.700 0.039 0.000 0.794 157 L N 4.711 125.802 121.223 -0.220 0.000 2.325 157 L HA 0.237 4.580 4.340 0.004 0.000 0.284 157 L C 0.168 176.844 176.870 -0.323 0.000 1.089 157 L CA -0.484 53.979 54.840 -0.628 0.000 0.836 157 L CB -0.159 41.453 42.059 -0.744 0.000 1.184 157 L HN 0.246 nan 8.230 nan 0.000 0.444 158 I N 5.467 125.887 120.570 -0.251 0.000 2.291 158 I HA 0.148 4.321 4.170 0.004 0.000 0.292 158 I C 0.417 176.453 176.117 -0.135 0.000 1.064 158 I CA 0.035 61.255 61.300 -0.134 0.000 1.269 158 I CB 0.909 38.870 38.000 -0.065 0.000 1.418 158 I HN 0.582 nan 8.210 nan 0.000 0.485 159 E N 8.138 128.267 120.200 -0.119 0.000 2.316 159 E HA 0.373 4.725 4.350 0.004 0.000 0.275 159 E C -0.856 175.713 176.600 -0.053 0.000 1.029 159 E CA -0.388 55.955 56.400 -0.095 0.000 0.871 159 E CB 0.874 30.521 29.700 -0.088 0.000 1.022 159 E HN 0.593 nan 8.360 nan 0.000 0.418 160 I N 1.120 121.663 120.570 -0.045 0.000 2.785 160 I HA 0.432 4.605 4.170 0.004 0.000 0.302 160 I C 0.014 176.121 176.117 -0.017 0.000 1.069 160 I CA -0.863 60.422 61.300 -0.025 0.000 1.045 160 I CB 2.077 40.063 38.000 -0.023 0.000 1.236 160 I HN 0.503 nan 8.210 nan 0.000 0.429 161 N N 0.471 119.167 118.700 -0.007 0.000 2.529 161 N HA 0.070 4.813 4.740 0.004 0.000 0.231 161 N C -0.414 175.096 175.510 -0.000 0.000 1.072 161 N CA 0.111 53.160 53.050 -0.002 0.000 0.854 161 N CB 0.652 39.141 38.487 0.003 0.000 1.465 161 N HN 0.917 nan 8.380 nan 0.000 0.452 162 D N -0.748 119.652 120.400 -0.000 0.000 2.712 162 D HA 0.154 4.796 4.640 0.004 0.000 0.252 162 D C 0.329 176.629 176.300 0.000 0.000 1.123 162 D CA -0.385 53.616 54.000 0.001 0.000 1.109 162 D CB 0.118 40.919 40.800 0.001 0.000 1.313 162 D HN -0.126 nan 8.370 nan 0.000 0.629 163 E N -0.955 119.246 120.200 0.001 0.000 2.204 163 E HA -0.116 4.237 4.350 0.004 0.000 0.194 163 E C 1.388 177.989 176.600 0.001 0.000 0.989 163 E CA 0.585 56.986 56.400 0.001 0.000 0.824 163 E CB -0.038 29.663 29.700 0.002 0.000 0.756 163 E HN 0.420 nan 8.360 nan 0.000 0.477 164 N N 0.547 119.247 118.700 0.001 0.000 2.376 164 N HA -0.121 4.622 4.740 0.004 0.000 0.177 164 N C 0.732 176.242 175.510 0.001 0.000 1.024 164 N CA 0.865 53.916 53.050 0.001 0.000 0.893 164 N CB 0.287 38.775 38.487 0.001 0.000 0.980 164 N HN 0.033 nan 8.380 nan 0.000 0.439 165 D N 0.819 121.219 120.400 -0.001 0.000 2.183 165 D HA -0.069 4.573 4.640 0.004 0.000 0.205 165 D C 1.921 178.219 176.300 -0.003 0.000 0.962 165 D CA 0.174 54.173 54.000 -0.002 0.000 0.849 165 D CB -0.176 40.622 40.800 -0.004 0.000 0.978 165 D HN 0.190 nan 8.370 nan 0.000 0.488 166 L N 1.395 122.616 121.223 -0.003 0.000 1.989 166 L HA -0.179 4.164 4.340 0.004 0.000 0.211 166 L C 1.638 178.507 176.870 -0.000 0.000 1.071 166 L CA 2.025 56.864 54.840 -0.003 0.000 0.749 166 L CB -0.909 41.149 42.059 -0.002 0.000 0.890 166 L HN -0.058 nan 8.230 nan 0.000 0.431 167 D N -1.195 119.206 120.400 0.001 0.000 2.265 167 D HA -0.214 4.428 4.640 0.004 0.000 0.208 167 D C 1.968 178.270 176.300 0.003 0.000 0.977 167 D CA 1.250 55.252 54.000 0.002 0.000 0.871 167 D CB 0.032 40.833 40.800 0.002 0.000 0.925 167 D HN 0.404 nan 8.370 nan 0.000 0.485 168 I N 0.623 121.195 120.570 0.003 0.000 2.339 168 I HA -0.018 4.154 4.170 0.004 0.000 0.245 168 I C 2.546 178.665 176.117 0.005 0.000 1.096 168 I CA 0.971 62.273 61.300 0.004 0.000 1.408 168 I CB -1.415 36.588 38.000 0.004 0.000 1.092 168 I HN 0.098 nan 8.210 nan 0.000 0.423 169 A N 0.993 123.815 122.820 0.002 0.000 1.948 169 A HA -0.222 4.101 4.320 0.004 0.000 0.220 169 A C 2.238 179.826 177.584 0.008 0.000 1.177 169 A CA 1.628 53.667 52.037 0.003 0.000 0.636 169 A CB -0.755 18.242 19.000 -0.005 0.000 0.815 169 A HN 0.302 nan 8.150 nan 0.000 0.449 170 L N -0.778 120.449 121.223 0.006 0.000 2.005 170 L HA -0.033 4.309 4.340 0.004 0.000 0.207 170 L C 2.522 179.397 176.870 0.009 0.000 1.072 170 L CA 2.088 56.933 54.840 0.008 0.000 0.744 170 L CB -0.858 41.205 42.059 0.006 0.000 0.895 170 L HN 0.455 nan 8.230 nan 0.000 0.433 171 R N 0.158 120.662 120.500 0.007 0.000 2.159 171 R HA -0.144 4.198 4.340 0.004 0.000 0.237 171 R C 1.875 178.180 176.300 0.009 0.000 1.131 171 R CA 1.492 57.596 56.100 0.007 0.000 0.982 171 R CB -0.251 30.052 30.300 0.006 0.000 0.868 171 R HN 0.576 nan 8.270 nan 0.000 0.453 172 I N -3.894 116.682 120.570 0.011 0.000 3.883 172 I HA 0.358 4.531 4.170 0.004 0.000 0.326 172 I C 0.605 176.731 176.117 0.016 0.000 1.283 172 I CA 0.428 61.736 61.300 0.014 0.000 1.161 172 I CB 0.514 38.524 38.000 0.016 0.000 1.012 172 I HN 0.161 nan 8.210 nan 0.000 0.421 173 G N 2.146 110.955 108.800 0.015 0.000 2.225 173 G HA2 -0.204 3.758 3.960 0.004 0.000 0.264 173 G HA3 -0.204 3.758 3.960 0.004 0.000 0.264 173 G C 0.407 175.322 174.900 0.024 0.000 1.060 173 G CA 0.071 45.181 45.100 0.017 0.000 0.833 173 G HN 0.961 nan 8.290 nan 0.000 0.498 174 A N -0.596 122.240 122.820 0.027 0.000 2.520 174 A HA 0.597 4.920 4.320 0.004 0.000 0.235 174 A C 1.313 178.929 177.584 0.052 0.000 1.065 174 A CA 0.966 53.027 52.037 0.039 0.000 0.764 174 A CB 0.200 19.218 19.000 0.029 0.000 1.002 174 A HN 0.663 nan 8.150 nan 0.000 0.502 175 R N 0.191 120.741 120.500 0.083 0.000 2.509 175 R HA 0.179 4.522 4.340 0.004 0.000 0.297 175 R C -1.102 175.302 176.300 0.174 0.000 0.951 175 R CA 0.048 56.199 56.100 0.086 0.000 1.103 175 R CB 0.815 31.146 30.300 0.051 0.000 1.283 175 R HN 0.567 nan 8.270 nan 0.000 0.534 176 F N 1.902 121.837 119.950 -0.025 0.000 3.090 176 F HA 0.475 5.005 4.527 0.004 0.000 0.381 176 F C -1.071 174.708 175.800 -0.035 0.000 1.231 176 F CA -1.896 56.083 58.000 -0.035 0.000 1.177 176 F CB 0.420 39.400 39.000 -0.034 0.000 1.598 176 F HN -0.202 nan 8.300 nan 0.000 0.589 177 I N 2.857 123.454 120.570 0.046 0.000 2.498 177 I HA 0.602 4.774 4.170 0.004 0.000 0.301 177 I C 0.628 176.640 176.117 -0.176 0.000 0.984 177 I CA -0.825 60.421 61.300 -0.089 0.000 1.204 177 I CB 1.944 39.928 38.000 -0.026 0.000 1.362 177 I HN 0.661 nan 8.210 nan 0.000 0.471 178 G N 6.126 114.809 108.800 -0.196 0.000 2.660 178 G HA2 0.608 4.571 3.960 0.004 0.000 0.305 178 G HA3 0.608 4.571 3.960 0.004 0.000 0.305 178 G C -0.792 174.046 174.900 -0.104 0.000 1.329 178 G CA -0.347 44.643 45.100 -0.183 0.000 1.000 178 G HN 0.370 nan 8.290 nan 0.000 0.514 179 I N 2.272 122.798 120.570 -0.072 0.000 2.329 179 I HA 0.128 4.300 4.170 0.004 0.000 0.295 179 I C 0.285 176.386 176.117 -0.027 0.000 1.109 179 I CA -0.781 60.495 61.300 -0.040 0.000 1.297 179 I CB 0.584 38.570 38.000 -0.024 0.000 1.433 179 I HN 0.255 nan 8.210 nan 0.000 0.509 180 N N 3.517 122.202 118.700 -0.024 0.000 2.422 180 N HA 0.094 4.837 4.740 0.004 0.000 0.264 180 N C 1.064 176.576 175.510 0.003 0.000 1.063 180 N CA 0.018 53.062 53.050 -0.010 0.000 0.959 180 N CB 1.136 39.617 38.487 -0.010 0.000 1.087 180 N HN 0.585 nan 8.380 nan 0.000 0.483 181 S N 2.789 118.496 115.700 0.012 0.000 2.527 181 S HA 0.026 4.498 4.470 0.004 0.000 0.222 181 S C 0.829 175.439 174.600 0.017 0.000 0.985 181 S CA 0.037 58.246 58.200 0.015 0.000 0.921 181 S CB 0.210 63.422 63.200 0.020 0.000 0.772 181 S HN 0.595 nan 8.310 nan 0.000 0.529 182 R N 1.737 122.250 120.500 0.021 0.000 2.255 182 R HA 0.250 4.592 4.340 0.004 0.000 0.326 182 R C -1.452 174.864 176.300 0.028 0.000 0.986 182 R CA -0.481 55.635 56.100 0.027 0.000 0.847 182 R CB 0.540 30.863 30.300 0.038 0.000 1.111 182 R HN 0.096 nan 8.270 nan 0.000 0.452 183 D N 4.680 125.094 120.400 0.023 0.000 2.351 183 D HA 0.028 4.670 4.640 0.004 0.000 0.251 183 D C 1.387 177.703 176.300 0.027 0.000 1.137 183 D CA -0.176 53.836 54.000 0.020 0.000 0.879 183 D CB 1.088 41.895 40.800 0.011 0.000 1.181 183 D HN 0.574 nan 8.370 nan 0.000 0.448 184 L N 2.863 124.107 121.223 0.034 0.000 1.994 184 L HA -0.119 4.224 4.340 0.004 0.000 0.208 184 L C 2.263 179.132 176.870 -0.002 0.000 1.071 184 L CA 1.054 55.917 54.840 0.039 0.000 0.745 184 L CB -0.440 41.648 42.059 0.048 0.000 0.892 184 L HN 0.580 nan 8.230 nan 0.000 0.431 185 E N -0.071 120.121 120.200 -0.012 0.000 2.118 185 E HA -0.227 4.126 4.350 0.004 0.000 0.195 185 E C 1.892 178.481 176.600 -0.018 0.000 0.992 185 E CA 2.094 58.479 56.400 -0.025 0.000 0.804 185 E CB 0.174 29.862 29.700 -0.020 0.000 0.741 185 E HN 0.610 nan 8.360 nan 0.000 0.458 186 T N -3.086 111.463 114.554 -0.007 0.000 2.969 186 T HA 0.184 4.537 4.350 0.004 0.000 0.250 186 T C 1.211 175.910 174.700 -0.000 0.000 1.021 186 T CA 0.165 62.262 62.100 -0.004 0.000 1.003 186 T CB 0.276 69.143 68.868 -0.002 0.000 1.040 186 T HN 0.258 nan 8.240 nan 0.000 0.492 187 L N 0.222 121.448 121.223 0.006 0.000 4.560 187 L HA -0.145 4.197 4.340 0.004 0.000 0.415 187 L C -0.299 176.579 176.870 0.012 0.000 1.123 187 L CA 0.355 55.202 54.840 0.013 0.000 0.991 187 L CB -1.858 40.205 42.059 0.007 0.000 2.127 187 L HN 0.469 nan 8.230 nan 0.000 0.765 188 E N 0.868 121.074 120.200 0.010 0.000 2.283 188 E HA 0.420 4.772 4.350 0.004 0.000 0.278 188 E C 0.199 176.807 176.600 0.012 0.000 1.027 188 E CA -0.481 55.924 56.400 0.010 0.000 0.843 188 E CB 1.343 31.047 29.700 0.007 0.000 1.062 188 E HN 0.219 nan 8.360 nan 0.000 0.401 189 I N 3.603 124.181 120.570 0.013 0.000 2.313 189 I HA 0.084 4.256 4.170 0.004 0.000 0.286 189 I C 0.074 176.198 176.117 0.012 0.000 1.091 189 I CA -0.295 61.014 61.300 0.014 0.000 1.216 189 I CB 0.165 38.174 38.000 0.015 0.000 1.434 189 I HN 0.299 nan 8.210 nan 0.000 0.487 190 N N 6.357 125.064 118.700 0.012 0.000 2.719 190 N HA 0.118 4.860 4.740 0.004 0.000 0.243 190 N C 0.948 176.465 175.510 0.013 0.000 1.104 190 N CA -0.007 53.050 53.050 0.011 0.000 0.981 190 N CB 0.888 39.380 38.487 0.009 0.000 1.290 190 N HN 0.489 nan 8.380 nan 0.000 0.513 191 K N 1.020 121.428 120.400 0.014 0.000 2.148 191 K HA -0.140 4.183 4.320 0.004 0.000 0.204 191 K C 1.473 178.083 176.600 0.017 0.000 1.050 191 K CA 0.848 57.145 56.287 0.017 0.000 0.942 191 K CB 0.310 32.819 32.500 0.017 0.000 0.724 191 K HN 0.537 nan 8.250 nan 0.000 0.446 192 E N 1.393 121.601 120.200 0.014 0.000 2.038 192 E HA -0.269 4.083 4.350 0.004 0.000 0.195 192 E C 1.863 178.470 176.600 0.013 0.000 1.000 192 E CA 1.679 58.087 56.400 0.013 0.000 0.803 192 E CB -0.087 29.619 29.700 0.011 0.000 0.750 192 E HN 0.228 nan 8.360 nan 0.000 0.448 193 N N 0.300 119.007 118.700 0.011 0.000 2.104 193 N HA -0.266 4.476 4.740 0.004 0.000 0.190 193 N C 2.039 177.555 175.510 0.010 0.000 1.024 193 N CA 1.856 54.911 53.050 0.009 0.000 0.853 193 N CB -0.159 38.332 38.487 0.008 0.000 1.008 193 N HN 0.190 nan 8.380 nan 0.000 0.424 194 Q N 0.539 120.346 119.800 0.012 0.000 2.029 194 Q HA -0.287 4.055 4.340 0.004 0.000 0.209 194 Q C 2.119 178.128 176.000 0.015 0.000 0.999 194 Q CA 2.316 58.127 55.803 0.014 0.000 0.857 194 Q CB -0.270 28.480 28.738 0.019 0.000 0.926 194 Q HN 0.592 nan 8.270 nan 0.000 0.415 195 R N 0.205 120.717 120.500 0.021 0.000 2.152 195 R HA -0.122 4.221 4.340 0.004 0.000 0.232 195 R C 1.955 178.265 176.300 0.017 0.000 1.117 195 R CA 1.325 57.438 56.100 0.023 0.000 0.981 195 R CB -0.409 29.908 30.300 0.028 0.000 0.870 195 R HN 0.214 nan 8.270 nan 0.000 0.451 196 K N 1.201 121.609 120.400 0.013 0.000 2.009 196 K HA -0.090 4.233 4.320 0.004 0.000 0.210 196 K C 2.337 178.942 176.600 0.009 0.000 1.049 196 K CA 1.859 58.153 56.287 0.010 0.000 0.929 196 K CB -0.322 32.183 32.500 0.009 0.000 0.714 196 K HN 0.195 nan 8.250 nan 0.000 0.440 197 L N 0.846 122.073 121.223 0.007 0.000 2.013 197 L HA -0.224 4.119 4.340 0.004 0.000 0.212 197 L C 2.428 179.300 176.870 0.003 0.000 1.073 197 L CA 1.317 56.159 54.840 0.003 0.000 0.753 197 L CB -0.725 41.334 42.059 0.000 0.000 0.890 197 L HN 0.195 nan 8.230 nan 0.000 0.432 198 I N -0.387 120.186 120.570 0.005 0.000 2.423 198 I HA -0.275 3.897 4.170 0.004 0.000 0.254 198 I C 2.465 178.587 176.117 0.008 0.000 1.151 198 I CA 1.140 62.443 61.300 0.005 0.000 1.421 198 I CB -0.300 37.706 38.000 0.011 0.000 1.079 198 I HN 0.202 nan 8.210 nan 0.000 0.431 199 S N 0.230 115.936 115.700 0.010 0.000 2.414 199 S HA 0.047 4.519 4.470 0.004 0.000 0.227 199 S C 1.757 176.362 174.600 0.008 0.000 1.022 199 S CA 0.957 59.163 58.200 0.011 0.000 0.958 199 S CB -0.052 63.155 63.200 0.011 0.000 0.797 199 S HN 0.408 nan 8.310 nan 0.000 0.493 200 M N 0.872 120.476 119.600 0.007 0.000 2.563 200 M HA 0.280 4.762 4.480 0.004 0.000 0.231 200 M C -0.421 175.882 176.300 0.005 0.000 1.136 200 M CA 0.436 55.740 55.300 0.006 0.000 1.026 200 M CB -0.132 32.471 32.600 0.005 0.000 1.597 200 M HN 0.137 nan 8.290 nan 0.000 0.495 201 I N 1.379 121.952 120.570 0.005 0.000 2.336 201 I HA 0.297 4.470 4.170 0.004 0.000 0.292 201 I C -2.083 174.039 176.117 0.007 0.000 0.991 201 I CA -2.091 59.213 61.300 0.006 0.000 1.227 201 I CB 1.190 39.193 38.000 0.004 0.000 1.366 201 I HN -0.199 nan 8.210 nan 0.000 0.466 202 P HA -0.022 nan 4.420 nan 0.000 0.265 202 P C 0.425 177.730 177.300 0.008 0.000 1.187 202 P CA 0.076 63.181 63.100 0.008 0.000 0.766 202 P CB 0.475 32.180 31.700 0.009 0.000 0.820 203 S N 0.707 116.411 115.700 0.007 0.000 2.660 203 S HA -0.108 4.365 4.470 0.004 0.000 0.228 203 S C 1.017 175.620 174.600 0.004 0.000 0.966 203 S CA 0.746 58.950 58.200 0.006 0.000 0.940 203 S CB -1.077 62.126 63.200 0.006 0.000 0.773 203 S HN 0.623 nan 8.310 nan 0.000 0.535 204 N N 0.085 118.788 118.700 0.005 0.000 2.294 204 N HA 0.087 4.830 4.740 0.004 0.000 0.186 204 N C -0.161 175.353 175.510 0.006 0.000 1.107 204 N CA -0.171 52.880 53.050 0.002 0.000 0.884 204 N CB -0.013 38.475 38.487 0.002 0.000 1.030 204 N HN 0.200 nan 8.380 nan 0.000 0.482 205 V N 1.724 121.648 119.914 0.016 0.000 2.498 205 V HA 0.222 4.345 4.120 0.004 0.000 0.279 205 V C 0.196 176.317 176.094 0.045 0.000 1.048 205 V CA -0.925 61.398 62.300 0.037 0.000 0.967 205 V CB 1.589 33.438 31.823 0.043 0.000 0.988 205 V HN 0.031 nan 8.190 nan 0.000 0.473 206 V N 6.257 126.214 119.914 0.072 0.000 2.470 206 V HA 0.163 4.286 4.120 0.004 0.000 0.276 206 V C 0.402 176.608 176.094 0.186 0.000 1.040 206 V CA -0.332 62.017 62.300 0.082 0.000 1.008 206 V CB 0.524 32.328 31.823 -0.031 0.000 0.990 206 V HN 0.810 nan 8.190 nan 0.000 0.477 207 K N 4.204 124.644 120.400 0.067 0.000 2.211 207 K HA 0.635 4.957 4.320 0.004 0.000 0.275 207 K C -1.019 175.550 176.600 -0.051 0.000 1.024 207 K CA -0.521 55.771 56.287 0.008 0.000 0.887 207 K CB 1.948 34.427 32.500 -0.035 0.000 1.084 207 K HN 0.422 nan 8.250 nan 0.000 0.463 208 V N 2.626 122.494 119.914 -0.076 0.000 2.376 208 V HA 0.337 4.459 4.120 0.004 0.000 0.287 208 V C -0.440 175.569 176.094 -0.143 0.000 1.015 208 V CA -0.933 61.283 62.300 -0.139 0.000 0.834 208 V CB 1.425 33.185 31.823 -0.106 0.000 1.001 208 V HN 0.898 nan 8.190 nan 0.000 0.428 209 A N 5.093 127.806 122.820 -0.177 0.000 2.310 209 A HA 0.623 4.946 4.320 0.004 0.000 0.300 209 A C 0.230 177.831 177.584 0.029 0.000 1.269 209 A CA -0.357 51.655 52.037 -0.042 0.000 0.909 209 A CB 0.077 19.102 19.000 0.043 0.000 1.144 209 A HN 0.849 nan 8.150 nan 0.000 0.540 210 E N 1.734 121.937 120.200 0.005 0.000 2.254 210 E HA 0.615 4.967 4.350 0.004 0.000 0.261 210 E C -0.136 176.481 176.600 0.029 0.000 1.051 210 E CA -0.738 55.670 56.400 0.014 0.000 0.902 210 E CB 0.842 30.529 29.700 -0.022 0.000 1.168 210 E HN 0.699 nan 8.360 nan 0.000 0.423 211 S N -0.502 115.216 115.700 0.030 0.000 3.563 211 S HA -0.157 4.315 4.470 0.004 0.000 0.852 211 S C 1.049 175.664 174.600 0.024 0.000 1.269 211 S CA 0.743 58.962 58.200 0.030 0.000 0.817 211 S CB -0.620 62.598 63.200 0.030 0.000 0.476 211 S HN 1.200 nan 8.310 nan 0.000 0.318 212 G N 0.508 109.320 108.800 0.019 0.000 2.412 212 G HA2 -0.331 3.631 3.960 0.004 0.000 0.252 212 G HA3 -0.331 3.631 3.960 0.004 0.000 0.252 212 G C 0.142 175.034 174.900 -0.013 0.000 1.038 212 G CA 0.516 45.622 45.100 0.009 0.000 0.628 212 G HN 1.079 nan 8.290 nan 0.000 0.531 213 I N 2.790 123.338 120.570 -0.037 0.000 2.671 213 I HA 0.238 4.411 4.170 0.004 0.000 0.285 213 I C 1.620 177.646 176.117 -0.152 0.000 1.148 213 I CA 1.087 62.313 61.300 -0.124 0.000 1.386 213 I CB 1.193 39.067 38.000 -0.210 0.000 1.406 213 I HN 0.295 nan 8.210 nan 0.000 0.540 214 S N 4.262 119.902 115.700 -0.100 0.000 2.641 214 S HA 0.194 4.667 4.470 0.004 0.000 0.239 214 S C 0.341 174.998 174.600 0.095 0.000 1.081 214 S CA -0.461 57.744 58.200 0.009 0.000 0.904 214 S CB -0.062 63.160 63.200 0.037 0.000 0.803 214 S HN 0.684 nan 8.310 nan 0.000 0.510 215 E N 0.890 121.103 120.200 0.022 0.000 2.320 215 E HA 0.464 4.817 4.350 0.004 0.000 0.264 215 E C 0.050 176.662 176.600 0.019 0.000 0.923 215 E CA -1.171 55.307 56.400 0.130 0.000 0.796 215 E CB 1.274 31.028 29.700 0.089 0.000 1.262 215 E HN -0.031 nan 8.360 nan 0.000 0.428 216 R N 1.623 122.220 120.500 0.161 0.000 2.285 216 R HA -0.114 4.228 4.340 0.004 0.000 0.213 216 R C 0.764 177.051 176.300 -0.023 0.000 1.068 216 R CA 1.173 57.315 56.100 0.070 0.000 1.004 216 R CB -0.410 29.981 30.300 0.152 0.000 0.873 216 R HN 0.677 nan 8.270 nan 0.000 0.467 217 N N 0.866 119.561 118.700 -0.008 0.000 2.109 217 N HA -0.168 4.575 4.740 0.004 0.000 0.188 217 N C 1.671 177.154 175.510 -0.045 0.000 1.034 217 N CA 1.559 54.600 53.050 -0.015 0.000 0.846 217 N CB -0.012 38.475 38.487 0.001 0.000 1.010 217 N HN 0.311 nan 8.380 nan 0.000 0.425 218 E N -0.114 120.044 120.200 -0.069 0.000 2.150 218 E HA -0.109 4.243 4.350 0.004 0.000 0.193 218 E C 1.854 178.366 176.600 -0.147 0.000 0.985 218 E CA 0.559 56.913 56.400 -0.077 0.000 0.814 218 E CB 0.005 29.664 29.700 -0.069 0.000 0.752 218 E HN 0.411 nan 8.360 nan 0.000 0.466 219 I N 0.872 121.253 120.570 -0.314 0.000 2.076 219 I HA -0.288 3.884 4.170 0.004 0.000 0.237 219 I C 2.162 178.131 176.117 -0.245 0.000 1.059 219 I CA 1.459 62.363 61.300 -0.659 0.000 1.317 219 I CB -0.241 37.290 38.000 -0.781 0.000 1.037 219 I HN 0.081 nan 8.210 nan 0.000 0.398 220 E N 0.335 120.470 120.200 -0.109 0.000 2.331 220 E HA -0.246 4.106 4.350 0.004 0.000 0.199 220 E C 1.845 178.471 176.600 0.044 0.000 1.008 220 E CA 0.906 57.312 56.400 0.010 0.000 0.843 220 E CB -0.079 29.625 29.700 0.008 0.000 0.761 220 E HN 0.458 nan 8.360 nan 0.000 0.507 221 E N -0.346 119.869 120.200 0.024 0.000 2.014 221 E HA -0.132 4.221 4.350 0.004 0.000 0.190 221 E C 1.640 178.293 176.600 0.088 0.000 0.980 221 E CA 0.459 56.884 56.400 0.043 0.000 0.807 221 E CB 0.009 29.722 29.700 0.021 0.000 0.770 221 E HN 0.103 nan 8.360 nan 0.000 0.451 222 L N 1.340 122.642 121.223 0.131 0.000 2.081 222 L HA -0.172 4.171 4.340 0.004 0.000 0.212 222 L C 2.592 179.600 176.870 0.231 0.000 1.080 222 L CA 1.491 56.455 54.840 0.207 0.000 0.754 222 L CB -1.313 40.983 42.059 0.395 0.000 0.893 222 L HN 0.168 nan 8.230 nan 0.000 0.433 223 R N 0.500 121.191 120.500 0.318 0.000 2.152 223 R HA -0.145 4.197 4.340 0.004 0.000 0.232 223 R C 2.149 178.530 176.300 0.136 0.000 1.117 223 R CA 1.343 57.608 56.100 0.274 0.000 0.981 223 R CB -0.113 30.372 30.300 0.308 0.000 0.870 223 R HN 0.325 nan 8.270 nan 0.000 0.451 224 K N -0.839 119.624 120.400 0.105 0.000 2.167 224 K HA -0.003 4.320 4.320 0.004 0.000 0.203 224 K C 0.936 177.570 176.600 0.057 0.000 1.052 224 K CA 0.534 56.862 56.287 0.068 0.000 0.956 224 K CB 0.066 32.598 32.500 0.053 0.000 0.735 224 K HN 0.068 nan 8.250 nan 0.000 0.451 225 L N 0.267 121.529 121.223 0.065 0.000 2.675 225 L HA 0.067 4.409 4.340 0.004 0.000 0.239 225 L C 1.202 178.094 176.870 0.037 0.000 1.151 225 L CA 1.124 55.993 54.840 0.048 0.000 0.905 225 L CB -0.502 41.589 42.059 0.053 0.000 1.057 225 L HN 0.481 nan 8.230 nan 0.000 0.435 226 G N -1.237 107.586 108.800 0.038 0.000 2.217 226 G HA2 -0.261 3.702 3.960 0.004 0.000 0.246 226 G HA3 -0.261 3.702 3.960 0.004 0.000 0.246 226 G C 0.497 175.390 174.900 -0.011 0.000 0.990 226 G CA 0.225 45.336 45.100 0.017 0.000 0.627 226 G HN 0.429 nan 8.290 nan 0.000 0.522 227 V N -0.362 119.535 119.914 -0.029 0.000 2.673 227 V HA 0.514 4.636 4.120 0.004 0.000 0.303 227 V C 1.078 177.036 176.094 -0.227 0.000 1.046 227 V CA 1.092 63.303 62.300 -0.148 0.000 1.126 227 V CB 0.922 32.616 31.823 -0.215 0.000 0.934 227 V HN 0.324 nan 8.190 nan 0.000 0.487 228 N N 3.285 121.846 118.700 -0.233 0.000 2.432 228 N HA 0.470 5.213 4.740 0.004 0.000 0.174 228 N C 0.372 175.716 175.510 -0.277 0.000 1.037 228 N CA 0.759 53.706 53.050 -0.172 0.000 0.892 228 N CB 0.257 38.700 38.487 -0.073 0.000 1.049 228 N HN 1.016 nan 8.380 nan 0.000 0.442 229 A N 0.126 122.686 122.820 -0.434 0.000 2.469 229 A HA 0.738 5.060 4.320 0.004 0.000 0.299 229 A C -1.767 175.404 177.584 -0.687 0.000 1.098 229 A CA -0.600 51.203 52.037 -0.391 0.000 0.737 229 A CB 0.980 19.918 19.000 -0.102 0.000 1.312 229 A HN 0.074 nan 8.150 nan 0.000 0.414 230 F N 0.511 120.467 119.950 0.010 0.000 2.499 230 F HA 0.468 4.996 4.527 0.002 0.000 0.333 230 F C -0.171 175.615 175.800 -0.024 0.000 1.138 230 F CA -0.370 57.617 58.000 -0.023 0.000 0.945 230 F CB 1.960 40.923 39.000 -0.062 0.000 1.181 230 F HN 0.449 nan 8.300 nan 0.000 0.435 231 L N 5.761 127.050 121.223 0.110 0.000 2.334 231 L HA 0.522 4.864 4.340 0.004 0.000 0.286 231 L C -0.754 176.161 176.870 0.074 0.000 1.108 231 L CA 0.185 55.066 54.840 0.069 0.000 0.875 231 L CB -0.360 41.705 42.059 0.011 0.000 1.246 231 L HN 0.533 nan 8.230 nan 0.000 0.439 232 I N 3.340 123.963 120.570 0.089 0.000 2.822 232 I HA 0.605 4.777 4.170 0.004 0.000 0.312 232 I C 0.820 177.020 176.117 0.139 0.000 1.011 232 I CA -0.198 61.150 61.300 0.081 0.000 1.105 232 I CB 1.905 39.930 38.000 0.042 0.000 1.291 232 I HN 0.639 nan 8.210 nan 0.000 0.474 233 G N 0.539 109.424 108.800 0.141 0.000 3.791 233 G HA2 -0.049 3.914 3.960 0.004 0.000 0.176 233 G HA3 -0.049 3.914 3.960 0.004 0.000 0.176 233 G C 0.964 175.940 174.900 0.127 0.000 1.298 233 G CA 0.263 45.457 45.100 0.156 0.000 0.928 233 G HN 0.469 nan 8.290 nan 0.000 0.546 234 S N 1.756 117.506 115.700 0.085 0.000 2.370 234 S HA -0.176 4.297 4.470 0.004 0.000 0.226 234 S C 2.720 177.368 174.600 0.080 0.000 1.033 234 S CA 2.388 60.620 58.200 0.053 0.000 1.011 234 S CB -0.355 62.868 63.200 0.039 0.000 0.852 234 S HN 0.718 nan 8.310 nan 0.000 0.457 235 S N 1.709 117.485 115.700 0.127 0.000 2.402 235 S HA 0.047 4.520 4.470 0.004 0.000 0.229 235 S C 1.768 176.480 174.600 0.187 0.000 1.021 235 S CA 0.783 59.079 58.200 0.160 0.000 0.974 235 S CB -0.614 62.733 63.200 0.244 0.000 0.800 235 S HN 0.437 nan 8.310 nan 0.000 0.484 236 L N 0.063 121.437 121.223 0.252 0.000 2.217 236 L HA 0.098 4.440 4.340 0.004 0.000 0.211 236 L C 2.734 179.810 176.870 0.344 0.000 1.107 236 L CA 0.805 55.851 54.840 0.344 0.000 0.783 236 L CB -0.445 41.892 42.059 0.463 0.000 0.919 236 L HN 0.346 nan 8.230 nan 0.000 0.442 237 M N -1.296 118.385 119.600 0.134 0.000 2.334 237 M HA -0.049 4.433 4.480 0.004 0.000 0.266 237 M C 2.262 178.561 176.300 -0.001 0.000 1.082 237 M CA 0.965 56.230 55.300 -0.058 0.000 1.141 237 M CB -0.637 31.840 32.600 -0.205 0.000 1.380 237 M HN 0.170 nan 8.290 nan 0.000 0.440 238 R N 2.080 122.596 120.500 0.027 0.000 2.096 238 R HA -0.025 4.317 4.340 0.004 0.000 0.229 238 R C 0.412 176.724 176.300 0.019 0.000 1.134 238 R CA 1.155 57.265 56.100 0.016 0.000 0.917 238 R CB -0.545 29.773 30.300 0.030 0.000 0.832 238 R HN 0.526 nan 8.270 nan 0.000 0.430 239 N N 0.416 119.139 118.700 0.039 0.000 2.675 239 N HA 0.159 4.902 4.740 0.004 0.000 0.254 239 N C -2.434 173.096 175.510 0.033 0.000 1.224 239 N CA -1.248 51.806 53.050 0.006 0.000 0.777 239 N CB 2.093 40.567 38.487 -0.022 0.000 1.256 239 N HN -0.003 nan 8.380 nan 0.000 0.531 240 P HA -0.231 nan 4.420 nan 0.000 0.218 240 P C 1.113 178.476 177.300 0.104 0.000 1.146 240 P CA 1.187 64.377 63.100 0.150 0.000 0.813 240 P CB 0.555 32.336 31.700 0.136 0.000 0.778 241 E N 0.803 120.949 120.200 -0.089 0.000 2.265 241 E HA -0.203 4.150 4.350 0.004 0.000 0.196 241 E C 2.028 178.592 176.600 -0.060 0.000 0.996 241 E CA 0.909 57.298 56.400 -0.019 0.000 0.832 241 E CB -0.182 29.460 29.700 -0.096 0.000 0.756 241 E HN 0.190 nan 8.360 nan 0.000 0.491 242 K N 0.648 120.982 120.400 -0.110 0.000 2.063 242 K HA -0.161 4.161 4.320 0.004 0.000 0.208 242 K C 2.301 178.581 176.600 -0.533 0.000 1.048 242 K CA 1.296 57.394 56.287 -0.316 0.000 0.928 242 K CB -0.283 32.058 32.500 -0.264 0.000 0.713 242 K HN 0.213 nan 8.250 nan 0.000 0.442 243 I N 1.242 121.697 120.570 -0.191 0.000 2.399 243 I HA -0.346 3.826 4.170 0.004 0.000 0.254 243 I C 1.629 177.649 176.117 -0.162 0.000 1.146 243 I CA 1.521 62.808 61.300 -0.022 0.000 1.412 243 I CB 0.044 38.138 38.000 0.157 0.000 1.076 243 I HN 0.153 nan 8.210 nan 0.000 0.432 244 K N 0.585 120.825 120.400 -0.268 0.000 2.147 244 K HA -0.232 4.091 4.320 0.004 0.000 0.205 244 K C 1.887 178.362 176.600 -0.209 0.000 1.049 244 K CA 1.888 57.989 56.287 -0.310 0.000 0.936 244 K CB -0.125 32.192 32.500 -0.305 0.000 0.722 244 K HN 0.653 nan 8.250 nan 0.000 0.446 245 E N -0.282 119.745 120.200 -0.288 0.000 2.318 245 E HA -0.094 4.259 4.350 0.004 0.000 0.193 245 E C 1.386 177.918 176.600 -0.115 0.000 0.998 245 E CA 0.468 56.731 56.400 -0.228 0.000 0.859 245 E CB -0.093 29.437 29.700 -0.283 0.000 0.812 245 E HN 0.109 nan 8.360 nan 0.000 0.492 246 F N 1.933 121.864 119.950 -0.032 0.000 2.186 246 F HA 0.130 4.661 4.527 0.006 0.000 0.299 246 F C 1.723 177.511 175.800 -0.019 0.000 1.090 246 F CA 0.239 58.217 58.000 -0.037 0.000 1.307 246 F CB -0.240 38.744 39.000 -0.026 0.000 1.019 246 F HN -0.041 nan 8.300 nan 0.000 0.489 247 I N 1.308 121.981 120.570 0.172 0.000 2.528 247 I HA 0.028 4.201 4.170 0.004 0.000 0.276 247 I C 0.029 176.187 176.117 0.069 0.000 1.056 247 I CA 0.366 61.743 61.300 0.129 0.000 1.858 247 I CB -0.660 37.424 38.000 0.140 0.000 1.448 247 I HN 0.040 nan 8.210 nan 0.000 0.776 248 L N 0.000 121.262 121.223 0.064 0.000 2.949 248 L HA 0.000 4.343 4.340 0.004 0.000 0.249 248 L CA 0.000 54.862 54.840 0.036 0.000 0.813 248 L CB 0.000 42.070 42.059 0.018 0.000 0.961 248 L HN 0.000 nan 8.230 nan 0.000 0.502