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 1xog_1_A DATA FIRST_RESID 84 DATA SEQUENCE DFNNLTKGLc TINSWHIYGK DNAVRIGEDS DVLVTREPYV ScDPDEcRFY DATA SEQUENCE ALSQGTTIRG KHSNGTIHDR SQYRALISWP LSSPPTVYNS RVEcIGWSST DATA SEQUENCE ScHDGKTRMS IcISGPNNNA SAVIWYNRRP VTEINTWARN ILRTQESEcV DATA SEQUENCE cHNGVcPVVF TDGSATGPAE TRIYYFKEGK ILKWEPLAGT AKHIEEcScY DATA SEQUENCE GERAEITcTc RDNWQGSNRP VIRIDPVAMT HTSQYIcSPV LTDNPRPNDP DATA SEQUENCE TVGKcNDPYP GNNNNGVKGF SYLDGVNTWL GRTISIASRS GYEMLKVPNA DATA SEQUENCE LTDDKSKPTQ GQTIVLNTDW SGYSGSFMDY WAEGEcYRAc FYVELIRGRP DATA SEQUENCE KEDKVWWTSN SIVSMcSSTE FLGQWDWPDG AKIEYFL 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 84 D HA 0.000 nan 4.640 nan 0.000 0.175 84 D C 0.000 176.273 176.300 -0.045 0.000 2.045 84 D CA 0.000 53.924 54.000 -0.127 0.000 0.868 84 D CB 0.000 40.799 40.800 -0.002 0.000 0.688 85 F N 1.230 121.264 119.950 0.141 0.000 2.471 85 F HA 0.181 4.710 4.527 0.003 0.000 0.353 85 F C 1.438 177.334 175.800 0.159 0.000 1.113 85 F CA -0.381 57.722 58.000 0.172 0.000 1.262 85 F CB 0.175 39.240 39.000 0.109 0.000 1.146 85 F HN 0.157 nan 8.300 nan 0.000 0.578 86 N N 1.923 120.885 118.700 0.437 0.000 2.508 86 N HA 0.101 4.842 4.740 0.003 0.000 0.264 86 N C -1.200 174.364 175.510 0.091 0.000 1.216 86 N CA -0.028 53.160 53.050 0.229 0.000 0.943 86 N CB 0.278 38.830 38.487 0.107 0.000 1.113 86 N HN 0.491 nan 8.380 nan 0.000 0.447 87 N N 1.833 120.562 118.700 0.048 0.000 2.314 87 N HA 0.315 5.057 4.740 0.003 0.000 0.294 87 N C -1.007 174.626 175.510 0.205 0.000 1.029 87 N CA -0.491 52.583 53.050 0.039 0.000 0.845 87 N CB 1.347 39.827 38.487 -0.012 0.000 1.321 87 N HN 0.448 nan 8.380 nan 0.000 0.481 88 L N 1.813 123.267 121.223 0.386 0.000 2.505 88 L HA 0.112 4.453 4.340 0.003 0.000 0.275 88 L C 1.163 178.222 176.870 0.315 0.000 1.264 88 L CA 0.096 55.148 54.840 0.354 0.000 1.148 88 L CB -0.954 41.222 42.059 0.195 0.000 1.377 88 L HN 0.707 nan 8.230 nan 0.000 0.442 89 T N -2.593 112.112 114.554 0.252 0.000 3.040 89 T HA 0.184 4.536 4.350 0.003 0.000 0.250 89 T C 0.741 175.406 174.700 -0.058 0.000 1.058 89 T CA -0.227 61.929 62.100 0.094 0.000 0.988 89 T CB 0.349 69.257 68.868 0.066 0.000 0.993 89 T HN 0.336 nan 8.240 nan 0.000 0.519 90 K N 0.355 120.589 120.400 -0.277 0.000 2.245 90 K HA 0.706 5.028 4.320 0.003 0.000 0.234 90 K C 0.287 176.735 176.600 -0.253 0.000 1.021 90 K CA -1.084 54.905 56.287 -0.496 0.000 0.898 90 K CB 1.485 33.312 32.500 -1.121 0.000 1.163 90 K HN 0.200 nan 8.250 nan 0.000 0.459 91 G N 0.140 108.838 108.800 -0.170 0.000 2.667 91 G HA2 0.514 4.476 3.960 0.003 0.000 0.310 91 G HA3 0.514 4.476 3.960 0.003 0.000 0.310 91 G C -0.769 174.155 174.900 0.040 0.000 1.259 91 G CA -0.959 44.147 45.100 0.011 0.000 1.019 91 G HN 0.331 nan 8.290 nan 0.000 0.496 92 L N -0.032 121.261 121.223 0.116 0.000 2.397 92 L HA 0.230 4.571 4.340 0.003 0.000 0.271 92 L C 0.419 177.272 176.870 -0.028 0.000 1.148 92 L CA -0.747 54.138 54.840 0.076 0.000 0.825 92 L CB 0.797 42.913 42.059 0.095 0.000 1.117 92 L HN 0.372 nan 8.230 nan 0.000 0.456 93 c N 1.122 119.665 118.600 -0.094 0.000 2.649 93 c HA 0.152 4.723 4.570 0.003 0.000 0.377 93 c C 1.049 175.040 174.090 -0.165 0.000 1.321 93 c CA -0.581 55.670 56.329 -0.130 0.000 2.368 93 c CB 0.202 42.614 42.510 -0.162 0.000 2.597 93 c HN 0.710 nan 8.230 nan 0.000 0.678 94 T N 2.490 116.955 114.554 -0.149 0.000 2.916 94 T HA 0.249 4.600 4.350 0.003 0.000 0.303 94 T C -0.062 174.456 174.700 -0.302 0.000 1.025 94 T CA 0.404 62.414 62.100 -0.150 0.000 1.142 94 T CB -0.031 68.778 68.868 -0.099 0.000 0.947 94 T HN 0.384 nan 8.240 nan 0.000 0.544 95 I N 4.180 124.547 120.570 -0.339 0.000 2.347 95 I HA 0.244 4.416 4.170 0.003 0.000 0.283 95 I C 0.839 176.635 176.117 -0.534 0.000 1.058 95 I CA -0.450 60.403 61.300 -0.744 0.000 1.202 95 I CB 0.525 37.769 38.000 -1.261 0.000 1.386 95 I HN 0.550 nan 8.210 nan 0.000 0.475 96 N N 3.418 121.733 118.700 -0.642 0.000 2.254 96 N HA 0.104 4.846 4.740 0.003 0.000 0.190 96 N C 0.112 175.263 175.510 -0.598 0.000 1.107 96 N CA 0.166 52.778 53.050 -0.730 0.000 0.869 96 N CB 0.681 38.215 38.487 -1.589 0.000 0.983 96 N HN 0.706 nan 8.380 nan 0.000 0.487 97 S N -1.350 113.924 115.700 -0.710 0.000 2.654 97 S HA 0.513 4.985 4.470 0.003 0.000 0.267 97 S C -2.256 171.891 174.600 -0.755 0.000 1.151 97 S CA -1.062 56.864 58.200 -0.455 0.000 0.873 97 S CB 0.903 64.034 63.200 -0.115 0.000 1.181 97 S HN 0.137 nan 8.310 nan 0.000 0.489 98 W N 1.827 123.048 121.300 -0.131 0.000 2.900 98 W HA 0.613 5.274 4.660 0.003 0.000 0.336 98 W C -0.022 176.485 176.519 -0.019 0.000 1.064 98 W CA -0.434 56.829 57.345 -0.136 0.000 1.237 98 W CB 1.190 30.630 29.460 -0.033 0.000 1.391 98 W HN 0.911 nan 8.180 nan 0.000 0.468 99 H N 1.262 120.421 119.070 0.147 0.000 2.525 99 H HA 0.603 5.160 4.556 0.002 0.000 0.340 99 H C -0.440 174.941 175.328 0.089 0.000 1.168 99 H CA -1.094 55.031 56.048 0.129 0.000 1.247 99 H CB 2.040 31.841 29.762 0.064 0.000 1.568 99 H HN 0.476 nan 8.280 nan 0.000 0.536 100 I N 2.621 123.320 120.570 0.216 0.000 2.618 100 I HA -0.099 4.073 4.170 0.003 0.000 0.284 100 I C 0.034 176.242 176.117 0.152 0.000 1.146 100 I CA 0.163 61.420 61.300 -0.072 0.000 1.425 100 I CB 0.015 37.861 38.000 -0.256 0.000 1.383 100 I HN 0.650 nan 8.210 nan 0.000 0.562 101 Y N 6.762 126.986 120.300 -0.127 0.000 2.576 101 Y HA 0.579 5.130 4.550 0.002 0.000 0.282 101 Y C 0.728 176.637 175.900 0.015 0.000 1.139 101 Y CA 0.637 58.742 58.100 0.010 0.000 1.265 101 Y CB 0.181 38.633 38.460 -0.013 0.000 1.376 101 Y HN 0.519 nan 8.280 nan 0.000 0.511 102 G N 0.670 109.446 108.800 -0.041 0.000 2.742 102 G HA2 0.503 4.465 3.960 0.003 0.000 0.296 102 G HA3 0.503 4.465 3.960 0.003 0.000 0.296 102 G C -2.055 172.905 174.900 0.100 0.000 1.436 102 G CA -0.878 44.211 45.100 -0.018 0.000 0.928 102 G HN 0.032 nan 8.290 nan 0.000 0.520 103 K N 0.326 120.812 120.400 0.143 0.000 2.543 103 K HA 0.340 4.662 4.320 0.003 0.000 0.255 103 K C -0.654 176.092 176.600 0.243 0.000 0.934 103 K CA -0.643 55.749 56.287 0.177 0.000 0.810 103 K CB 1.904 34.463 32.500 0.099 0.000 1.315 103 K HN 0.541 nan 8.250 nan 0.000 0.433 104 D N 2.365 122.961 120.400 0.326 0.000 2.454 104 D HA -0.033 4.609 4.640 0.003 0.000 0.214 104 D C -0.402 176.016 176.300 0.197 0.000 1.088 104 D CA 0.028 54.203 54.000 0.292 0.000 0.855 104 D CB 0.047 41.141 40.800 0.491 0.000 1.025 104 D HN 0.659 nan 8.370 nan 0.000 0.502 105 N N 0.918 119.727 118.700 0.182 0.000 2.714 105 N HA -0.212 4.529 4.740 0.003 0.000 0.252 105 N C 0.996 176.581 175.510 0.126 0.000 1.014 105 N CA 0.701 53.840 53.050 0.149 0.000 0.735 105 N CB -1.020 37.548 38.487 0.135 0.000 0.924 105 N HN 0.457 nan 8.380 nan 0.000 0.540 106 A N -0.192 122.701 122.820 0.122 0.000 1.898 106 A HA -0.037 4.284 4.320 0.003 0.000 0.216 106 A C 2.175 179.784 177.584 0.042 0.000 1.181 106 A CA 1.658 53.732 52.037 0.061 0.000 0.620 106 A CB -0.113 18.909 19.000 0.037 0.000 0.819 106 A HN 0.228 nan 8.150 nan 0.000 0.442 107 V N -0.117 119.840 119.914 0.072 0.000 2.427 107 V HA -0.233 3.888 4.120 0.003 0.000 0.248 107 V C 2.579 178.821 176.094 0.247 0.000 1.051 107 V CA 2.088 64.446 62.300 0.096 0.000 1.048 107 V CB -0.853 31.037 31.823 0.112 0.000 0.666 107 V HN 0.499 nan 8.190 nan 0.000 0.456 108 R N -0.031 120.595 120.500 0.210 0.000 2.075 108 R HA -0.103 4.239 4.340 0.003 0.000 0.230 108 R C 2.308 178.691 176.300 0.139 0.000 1.140 108 R CA 2.002 58.225 56.100 0.206 0.000 0.928 108 R CB -0.512 29.883 30.300 0.159 0.000 0.834 108 R HN 0.392 nan 8.270 nan 0.000 0.429 109 I N 0.059 120.687 120.570 0.096 0.000 2.208 109 I HA -0.212 3.959 4.170 0.003 0.000 0.245 109 I C 2.371 178.508 176.117 0.033 0.000 1.097 109 I CA 1.566 62.896 61.300 0.050 0.000 1.363 109 I CB -0.658 37.365 38.000 0.038 0.000 1.051 109 I HN 0.389 nan 8.210 nan 0.000 0.413 110 G N -0.008 108.818 108.800 0.043 0.000 2.653 110 G HA2 -0.230 3.732 3.960 0.003 0.000 0.212 110 G HA3 -0.230 3.732 3.960 0.003 0.000 0.212 110 G C 1.514 176.461 174.900 0.078 0.000 1.138 110 G CA 0.234 45.343 45.100 0.015 0.000 0.782 110 G HN 0.364 nan 8.290 nan 0.000 0.535 111 E N 0.600 120.859 120.200 0.099 0.000 2.347 111 E HA -0.084 4.268 4.350 0.003 0.000 0.196 111 E C 0.835 177.369 176.600 -0.110 0.000 1.008 111 E CA 0.975 57.321 56.400 -0.090 0.000 0.852 111 E CB 0.125 29.592 29.700 -0.388 0.000 0.783 111 E HN 0.443 nan 8.360 nan 0.000 0.505 112 D N -0.678 119.688 120.400 -0.057 0.000 2.538 112 D HA 0.056 4.697 4.640 0.003 0.000 0.241 112 D C -0.925 175.359 176.300 -0.027 0.000 1.297 112 D CA 0.026 53.993 54.000 -0.055 0.000 0.804 112 D CB 0.655 41.412 40.800 -0.071 0.000 1.122 112 D HN 0.027 nan 8.370 nan 0.000 0.519 113 S N -1.054 114.634 115.700 -0.021 0.000 2.632 113 S HA 0.469 4.940 4.470 0.003 0.000 0.289 113 S C -0.822 173.752 174.600 -0.044 0.000 1.115 113 S CA -1.030 57.162 58.200 -0.014 0.000 0.889 113 S CB 1.506 64.701 63.200 -0.008 0.000 1.116 113 S HN -0.094 nan 8.310 nan 0.000 0.486 114 D N 1.728 122.095 120.400 -0.055 0.000 2.498 114 D HA 0.322 4.963 4.640 0.003 0.000 0.229 114 D C -0.571 175.583 176.300 -0.242 0.000 1.188 114 D CA 0.126 54.034 54.000 -0.154 0.000 1.028 114 D CB 0.223 40.892 40.800 -0.217 0.000 1.087 114 D HN 0.293 nan 8.370 nan 0.000 0.510 115 V N 2.806 122.600 119.914 -0.200 0.000 2.427 115 V HA 0.247 4.369 4.120 0.003 0.000 0.286 115 V C 0.754 176.690 176.094 -0.264 0.000 1.034 115 V CA -0.866 61.288 62.300 -0.244 0.000 0.893 115 V CB 1.663 33.372 31.823 -0.189 0.000 0.982 115 V HN 0.270 nan 8.190 nan 0.000 0.452 116 L N 4.403 125.437 121.223 -0.314 0.000 2.439 116 L HA 0.304 4.645 4.340 0.003 0.000 0.269 116 L C 0.052 176.773 176.870 -0.248 0.000 1.179 116 L CA -0.198 54.478 54.840 -0.273 0.000 0.828 116 L CB 0.974 42.854 42.059 -0.297 0.000 1.106 116 L HN 0.355 nan 8.230 nan 0.000 0.467 117 V N 1.658 121.457 119.914 -0.191 0.000 2.583 117 V HA 0.380 4.502 4.120 0.003 0.000 0.287 117 V C 0.465 176.497 176.094 -0.103 0.000 1.051 117 V CA -0.080 62.124 62.300 -0.160 0.000 1.010 117 V CB 1.112 32.873 31.823 -0.104 0.000 0.988 117 V HN 1.019 nan 8.190 nan 0.000 0.478 118 T N 3.160 117.668 114.554 -0.076 0.000 2.778 118 T HA 0.857 5.209 4.350 0.003 0.000 0.293 118 T C -0.751 173.951 174.700 0.004 0.000 1.144 118 T CA -1.042 61.042 62.100 -0.027 0.000 1.010 118 T CB 2.676 71.528 68.868 -0.027 0.000 1.325 118 T HN 0.476 nan 8.240 nan 0.000 0.515 119 R N -0.471 120.042 120.500 0.021 0.000 2.752 119 R HA 0.441 4.783 4.340 0.003 0.000 0.277 119 R C -1.321 174.989 176.300 0.017 0.000 1.024 119 R CA -0.733 55.358 56.100 -0.015 0.000 0.866 119 R CB 0.777 31.049 30.300 -0.048 0.000 1.278 119 R HN 0.955 nan 8.270 nan 0.000 0.473 120 E N 0.001 120.170 120.200 -0.051 0.000 2.210 120 E HA -0.171 4.180 4.350 0.003 0.000 0.201 120 E C -2.341 174.380 176.600 0.202 0.000 1.339 120 E CA 0.682 57.139 56.400 0.095 0.000 0.699 120 E CB -1.235 28.556 29.700 0.153 0.000 1.126 120 E HN 0.301 nan 8.360 nan 0.000 0.355 121 P HA 0.385 nan 4.420 nan 0.000 0.282 121 P C -0.484 176.637 177.300 -0.298 0.000 1.287 121 P CA -0.262 62.813 63.100 -0.042 0.000 0.792 121 P CB 0.734 32.344 31.700 -0.150 0.000 1.163 122 Y N -4.137 115.662 120.300 -0.836 0.000 2.852 122 Y HA 0.619 5.170 4.550 0.002 0.000 0.350 122 Y C -1.939 173.475 175.900 -0.810 0.000 1.272 122 Y CA -1.312 56.018 58.100 -1.282 0.000 1.086 122 Y CB -0.026 38.091 38.460 -0.572 0.000 1.408 122 Y HN 0.121 nan 8.280 nan 0.000 0.447 123 V N 1.095 120.674 119.914 -0.558 0.000 2.789 123 V HA 0.829 4.951 4.120 0.003 0.000 0.311 123 V C -0.816 174.999 176.094 -0.464 0.000 1.073 123 V CA -0.362 61.528 62.300 -0.682 0.000 0.921 123 V CB 1.653 32.603 31.823 -1.456 0.000 1.009 123 V HN 0.903 nan 8.190 nan 0.000 0.426 124 S N 1.991 117.532 115.700 -0.264 0.000 2.543 124 S HA 0.604 5.075 4.470 0.003 0.000 0.271 124 S C -0.983 173.686 174.600 0.116 0.000 1.148 124 S CA -0.374 57.793 58.200 -0.055 0.000 0.914 124 S CB 1.259 64.256 63.200 -0.338 0.000 1.096 124 S HN 0.835 nan 8.310 nan 0.000 0.471 125 c N 3.140 121.895 118.600 0.259 0.000 2.397 125 c HA 0.800 5.371 4.570 0.003 0.000 0.343 125 c C -0.089 173.989 174.090 -0.020 0.000 1.188 125 c CA -0.639 55.820 56.329 0.217 0.000 1.992 125 c CB 0.966 43.704 42.510 0.379 0.000 2.358 125 c HN 0.878 nan 8.230 nan 0.000 0.518 126 D N 0.830 121.053 120.400 -0.295 0.000 2.506 126 D HA 0.376 5.017 4.640 0.003 0.000 0.254 126 D C -1.872 173.769 176.300 -1.098 0.000 1.089 126 D CA -1.569 51.913 54.000 -0.863 0.000 1.050 126 D CB 0.402 40.939 40.800 -0.438 0.000 1.221 126 D HN 0.100 nan 8.370 nan 0.000 0.589 127 P HA -0.056 nan 4.420 nan 0.000 0.220 127 P C 0.224 177.339 177.300 -0.308 0.000 1.148 127 P CA 1.215 63.730 63.100 -0.975 0.000 0.803 127 P CB 0.223 31.456 31.700 -0.779 0.000 0.782 128 D N -1.914 118.328 120.400 -0.263 0.000 2.433 128 D HA 0.054 4.696 4.640 0.003 0.000 0.211 128 D C 0.314 176.570 176.300 -0.073 0.000 1.114 128 D CA -0.072 53.862 54.000 -0.111 0.000 0.837 128 D CB -0.146 40.600 40.800 -0.090 0.000 0.984 128 D HN 0.314 nan 8.370 nan 0.000 0.505 129 E N -1.733 118.415 120.200 -0.086 0.000 2.403 129 E HA 0.430 4.782 4.350 0.003 0.000 0.280 129 E C -1.715 174.878 176.600 -0.012 0.000 1.101 129 E CA -1.034 55.341 56.400 -0.041 0.000 0.856 129 E CB 0.729 30.391 29.700 -0.063 0.000 1.303 129 E HN -0.009 nan 8.360 nan 0.000 0.441 130 c N 0.624 119.231 118.600 0.012 0.000 2.614 130 c HA 0.821 5.392 4.570 0.003 0.000 0.320 130 c C -0.451 173.601 174.090 -0.064 0.000 1.200 130 c CA -0.529 55.834 56.329 0.056 0.000 1.700 130 c CB 1.087 43.719 42.510 0.203 0.000 2.275 130 c HN 0.679 nan 8.230 nan 0.000 0.492 131 R N 0.534 121.005 120.500 -0.049 0.000 2.817 131 R HA 0.628 4.970 4.340 0.003 0.000 0.268 131 R C -1.645 174.528 176.300 -0.212 0.000 1.027 131 R CA -0.673 55.276 56.100 -0.250 0.000 0.928 131 R CB 1.120 31.227 30.300 -0.323 0.000 1.228 131 R HN 0.403 nan 8.270 nan 0.000 0.469 132 F N 0.751 120.143 119.950 -0.928 0.000 2.399 132 F HA 0.492 5.021 4.527 0.003 0.000 0.328 132 F C -0.156 174.732 175.800 -1.520 0.000 1.084 132 F CA -1.006 56.260 58.000 -1.223 0.000 1.053 132 F CB 0.735 38.723 39.000 -1.686 0.000 1.209 132 F HN 0.299 nan 8.300 nan 0.000 0.502 133 Y N -0.078 119.544 120.300 -1.130 0.000 2.581 133 Y HA 0.747 5.298 4.550 0.002 0.000 0.345 133 Y C -0.159 175.444 175.900 -0.496 0.000 1.036 133 Y CA -1.220 56.334 58.100 -0.911 0.000 1.042 133 Y CB 1.994 39.545 38.460 -1.515 0.000 1.289 133 Y HN 0.707 nan 8.280 nan 0.000 0.471 134 A N 0.780 123.656 122.820 0.092 0.000 2.490 134 A HA 0.627 4.949 4.320 0.003 0.000 0.292 134 A C -2.436 175.263 177.584 0.191 0.000 1.047 134 A CA -0.892 51.270 52.037 0.209 0.000 0.632 134 A CB 0.689 19.877 19.000 0.312 0.000 1.323 134 A HN 0.628 nan 8.150 nan 0.000 0.448 135 L N 2.038 123.355 121.223 0.157 0.000 2.272 135 L HA 0.463 4.804 4.340 0.003 0.000 0.284 135 L C 1.002 177.911 176.870 0.064 0.000 1.045 135 L CA -0.303 54.606 54.840 0.116 0.000 0.842 135 L CB 1.313 43.455 42.059 0.139 0.000 1.224 135 L HN 0.797 nan 8.230 nan 0.000 0.430 136 S N 1.887 117.601 115.700 0.023 0.000 2.587 136 S HA 0.053 4.524 4.470 0.003 0.000 0.260 136 S C 0.766 175.377 174.600 0.017 0.000 1.353 136 S CA -0.016 58.168 58.200 -0.026 0.000 0.995 136 S CB 0.796 63.955 63.200 -0.068 0.000 0.912 136 S HN 0.639 nan 8.310 nan 0.000 0.568 137 Q N 0.681 120.485 119.800 0.007 0.000 2.171 137 Q HA 0.216 4.557 4.340 0.003 0.000 0.218 137 Q C 0.850 176.889 176.000 0.066 0.000 0.822 137 Q CA 0.646 56.485 55.803 0.060 0.000 0.987 137 Q CB 0.613 29.385 28.738 0.058 0.000 1.144 137 Q HN 1.163 nan 8.270 nan 0.000 0.494 138 G N 1.941 110.748 108.800 0.012 0.000 2.324 138 G HA2 -0.236 3.726 3.960 0.003 0.000 0.292 138 G HA3 -0.236 3.726 3.960 0.003 0.000 0.292 138 G C -0.032 174.833 174.900 -0.058 0.000 1.079 138 G CA 1.045 46.139 45.100 -0.010 0.000 1.026 138 G HN 0.329 nan 8.290 nan 0.000 0.506 139 T N -1.412 113.100 114.554 -0.070 0.000 2.886 139 T HA 0.626 4.977 4.350 0.003 0.000 0.341 139 T C 0.250 174.893 174.700 -0.095 0.000 1.839 139 T CA 0.864 62.928 62.100 -0.060 0.000 1.052 139 T CB 0.681 69.554 68.868 0.008 0.000 1.715 139 T HN 1.502 nan 8.240 nan 0.000 0.504 140 T N 1.463 115.961 114.554 -0.094 0.000 2.874 140 T HA 0.566 4.918 4.350 0.003 0.000 0.281 140 T C 1.949 176.555 174.700 -0.156 0.000 0.994 140 T CA -0.775 61.242 62.100 -0.139 0.000 1.015 140 T CB 0.491 69.288 68.868 -0.118 0.000 1.028 140 T HN 0.548 nan 8.240 nan 0.000 0.523 141 I N -0.019 120.408 120.570 -0.238 0.000 2.202 141 I HA -0.075 4.097 4.170 0.003 0.000 0.242 141 I C 2.797 178.771 176.117 -0.239 0.000 1.091 141 I CA 0.850 61.897 61.300 -0.422 0.000 1.368 141 I CB -0.359 37.279 38.000 -0.603 0.000 1.058 141 I HN 0.489 nan 8.210 nan 0.000 0.410 142 R N 1.488 121.948 120.500 -0.066 0.000 2.280 142 R HA 0.095 4.437 4.340 0.003 0.000 0.207 142 R C 0.884 177.202 176.300 0.030 0.000 1.043 142 R CA 0.140 56.268 56.100 0.047 0.000 1.006 142 R CB -0.743 29.586 30.300 0.049 0.000 0.885 142 R HN 0.315 nan 8.270 nan 0.000 0.467 143 G N 0.382 109.178 108.800 -0.008 0.000 2.569 143 G HA2 0.014 3.976 3.960 0.003 0.000 0.249 143 G HA3 0.014 3.976 3.960 0.003 0.000 0.249 143 G C 0.526 175.433 174.900 0.012 0.000 1.216 143 G CA -0.436 44.669 45.100 0.009 0.000 0.845 143 G HN 0.097 nan 8.290 nan 0.000 0.568 144 K N -0.296 120.074 120.400 -0.050 0.000 2.217 144 K HA -0.055 4.266 4.320 0.003 0.000 0.202 144 K C 1.618 178.124 176.600 -0.155 0.000 1.051 144 K CA 0.897 57.112 56.287 -0.121 0.000 0.952 144 K CB 0.014 32.378 32.500 -0.228 0.000 0.736 144 K HN 0.660 nan 8.250 nan 0.000 0.453 145 H N -0.115 118.936 119.070 -0.032 0.000 2.562 145 H HA -0.010 4.548 4.556 0.003 0.000 0.272 145 H C 1.804 177.129 175.328 -0.004 0.000 1.019 145 H CA 0.808 56.825 56.048 -0.050 0.000 1.160 145 H CB 0.061 29.762 29.762 -0.102 0.000 1.334 145 H HN 0.178 nan 8.280 nan 0.000 0.611 146 S N -0.634 115.133 115.700 0.111 0.000 2.527 146 S HA -0.112 4.360 4.470 0.003 0.000 0.222 146 S C 0.896 175.636 174.600 0.235 0.000 0.985 146 S CA -0.389 57.894 58.200 0.138 0.000 0.921 146 S CB -0.264 62.983 63.200 0.079 0.000 0.772 146 S HN 0.481 nan 8.310 nan 0.000 0.529 147 N N 1.116 119.928 118.700 0.187 0.000 2.406 147 N HA 0.354 5.096 4.740 0.003 0.000 0.265 147 N C 0.784 176.401 175.510 0.179 0.000 1.203 147 N CA 0.563 53.738 53.050 0.208 0.000 0.945 147 N CB -0.259 38.243 38.487 0.025 0.000 1.165 147 N HN 0.496 nan 8.380 nan 0.000 0.485 148 G N 2.278 111.242 108.800 0.274 0.000 2.148 148 G HA2 -0.276 3.686 3.960 0.003 0.000 0.203 148 G HA3 -0.276 3.686 3.960 0.003 0.000 0.203 148 G C 0.674 175.775 174.900 0.335 0.000 0.993 148 G CA 0.280 45.555 45.100 0.291 0.000 0.661 148 G HN 0.684 nan 8.290 nan 0.000 0.518 149 T N -0.903 113.808 114.554 0.261 0.000 3.228 149 T HA 0.189 4.541 4.350 0.003 0.000 0.261 149 T C 2.126 176.942 174.700 0.193 0.000 1.171 149 T CA 1.113 63.345 62.100 0.219 0.000 1.056 149 T CB 0.068 69.047 68.868 0.185 0.000 0.938 149 T HN 0.885 nan 8.240 nan 0.000 0.539 150 I N 0.704 121.391 120.570 0.196 0.000 2.830 150 I HA 0.083 4.255 4.170 0.003 0.000 0.263 150 I C 0.330 176.432 176.117 -0.025 0.000 1.230 150 I CA 0.120 61.449 61.300 0.048 0.000 1.480 150 I CB -0.490 37.501 38.000 -0.014 0.000 1.095 150 I HN 0.194 nan 8.210 nan 0.000 0.455 151 H N 1.620 120.706 119.070 0.026 0.000 2.848 151 H HA 0.098 4.656 4.556 0.003 0.000 0.341 151 H C 1.041 176.362 175.328 -0.011 0.000 1.060 151 H CA 0.537 56.586 56.048 0.001 0.000 1.444 151 H CB 0.430 30.201 29.762 0.014 0.000 1.446 151 H HN 0.241 nan 8.280 nan 0.000 0.583 152 D N 2.575 122.984 120.400 0.015 0.000 2.162 152 D HA -0.034 4.607 4.640 0.003 0.000 0.205 152 D C 0.085 176.361 176.300 -0.039 0.000 0.964 152 D CA 0.973 54.964 54.000 -0.015 0.000 0.847 152 D CB 0.420 41.181 40.800 -0.066 0.000 0.988 152 D HN 0.451 nan 8.370 nan 0.000 0.480 153 R N 0.910 121.304 120.500 -0.178 0.000 2.358 153 R HA 0.399 4.740 4.340 0.003 0.000 0.309 153 R C -0.445 175.733 176.300 -0.203 0.000 1.026 153 R CA -0.270 55.591 56.100 -0.398 0.000 0.909 153 R CB 1.745 31.320 30.300 -1.208 0.000 1.153 153 R HN 0.001 nan 8.270 nan 0.000 0.515 154 S N 1.158 116.842 115.700 -0.026 0.000 2.671 154 S HA 0.218 4.689 4.470 0.003 0.000 0.299 154 S C 0.446 174.922 174.600 -0.206 0.000 1.116 154 S CA -0.962 57.165 58.200 -0.123 0.000 0.912 154 S CB 2.079 65.248 63.200 -0.052 0.000 1.130 154 S HN 0.487 nan 8.310 nan 0.000 0.501 155 Q N -0.510 118.897 119.800 -0.655 0.000 2.482 155 Q HA 0.207 4.548 4.340 0.003 0.000 0.209 155 Q C -0.112 175.545 176.000 -0.572 0.000 0.961 155 Q CA 0.813 56.277 55.803 -0.565 0.000 0.945 155 Q CB -0.357 28.050 28.738 -0.552 0.000 1.012 155 Q HN 0.795 nan 8.270 nan 0.000 0.515 156 Y N -0.876 119.453 120.300 0.047 0.000 2.458 156 Y HA 0.253 4.805 4.550 0.003 0.000 0.256 156 Y C 0.654 176.565 175.900 0.019 0.000 1.159 156 Y CA -0.431 57.675 58.100 0.009 0.000 1.261 156 Y CB 0.219 38.665 38.460 -0.023 0.000 1.119 156 Y HN -0.134 nan 8.280 nan 0.000 0.524 157 R N 1.544 122.093 120.500 0.082 0.000 2.560 157 R HA 0.727 5.069 4.340 0.003 0.000 0.270 157 R C -0.381 175.945 176.300 0.044 0.000 1.074 157 R CA -0.068 56.088 56.100 0.093 0.000 1.140 157 R CB 1.051 31.448 30.300 0.160 0.000 1.073 157 R HN 0.195 nan 8.270 nan 0.000 0.527 158 A N 1.562 124.400 122.820 0.029 0.000 2.590 158 A HA 0.240 4.561 4.320 0.003 0.000 0.296 158 A C -1.631 175.951 177.584 -0.003 0.000 1.050 158 A CA -0.799 51.227 52.037 -0.017 0.000 0.697 158 A CB 0.941 19.914 19.000 -0.045 0.000 1.277 158 A HN 0.522 nan 8.150 nan 0.000 0.411 159 L N 3.577 124.790 121.223 -0.017 0.000 2.361 159 L HA 0.702 5.043 4.340 0.003 0.000 0.278 159 L C -0.097 176.768 176.870 -0.008 0.000 1.113 159 L CA 0.197 55.057 54.840 0.034 0.000 0.849 159 L CB -0.069 42.025 42.059 0.059 0.000 1.155 159 L HN 0.626 nan 8.230 nan 0.000 0.452 160 I N 2.124 122.714 120.570 0.033 0.000 2.740 160 I HA 0.868 5.039 4.170 0.003 0.000 0.303 160 I C -0.491 175.632 176.117 0.010 0.000 1.044 160 I CA -0.579 60.725 61.300 0.007 0.000 1.064 160 I CB 2.213 40.209 38.000 -0.006 0.000 1.249 160 I HN 0.676 nan 8.210 nan 0.000 0.433 161 S N 2.972 118.593 115.700 -0.131 0.000 2.570 161 S HA 0.868 5.340 4.470 0.003 0.000 0.286 161 S C -1.249 173.329 174.600 -0.036 0.000 1.099 161 S CA -0.587 57.294 58.200 -0.532 0.000 0.913 161 S CB 1.539 63.967 63.200 -1.287 0.000 1.085 161 S HN 1.062 nan 8.310 nan 0.000 0.480 162 W N -1.150 119.901 121.300 -0.416 0.000 2.959 162 W HA 0.712 5.373 4.660 0.003 0.000 0.358 162 W C -3.585 172.769 176.519 -0.275 0.000 1.228 162 W CA -2.266 54.914 57.345 -0.275 0.000 1.183 162 W CB -0.389 28.949 29.460 -0.203 0.000 1.467 162 W HN 0.474 nan 8.180 nan 0.000 0.578 163 P HA 0.009 nan 4.420 nan 0.000 0.264 163 P C -0.084 176.943 177.300 -0.456 0.000 1.193 163 P CA 0.232 63.205 63.100 -0.211 0.000 0.763 163 P CB 0.390 32.038 31.700 -0.086 0.000 0.810 164 L N 3.970 124.844 121.223 -0.582 0.000 2.615 164 L HA -0.120 4.222 4.340 0.003 0.000 0.284 164 L C 0.807 177.185 176.870 -0.820 0.000 1.237 164 L CA 1.453 55.734 54.840 -0.932 0.000 0.905 164 L CB -0.693 40.994 42.059 -0.619 0.000 1.149 164 L HN 0.544 nan 8.230 nan 0.000 0.499 165 S N 1.051 116.008 115.700 -1.237 0.000 3.380 165 S HA -0.189 4.282 4.470 0.003 0.000 0.300 165 S C 0.472 174.979 174.600 -0.155 0.000 1.255 165 S CA 1.113 59.033 58.200 -0.467 0.000 0.963 165 S CB -1.347 61.694 63.200 -0.266 0.000 1.106 165 S HN 0.748 nan 8.310 nan 0.000 0.629 166 S N 1.826 117.455 115.700 -0.119 0.000 2.681 166 S HA 0.696 5.167 4.470 0.003 0.000 0.299 166 S C -2.528 172.257 174.600 0.308 0.000 1.113 166 S CA -1.203 57.053 58.200 0.094 0.000 1.013 166 S CB 1.786 65.036 63.200 0.084 0.000 1.076 166 S HN 0.201 nan 8.310 nan 0.000 0.534 167 P HA 0.316 nan 4.420 nan 0.000 0.294 167 P C -2.897 174.100 177.300 -0.505 0.000 1.294 167 P CA -2.346 60.740 63.100 -0.023 0.000 0.827 167 P CB 0.416 32.090 31.700 -0.045 0.000 0.992 168 P HA 0.001 nan 4.420 nan 0.000 0.263 168 P C 0.195 177.026 177.300 -0.782 0.000 1.276 168 P CA 0.606 62.698 63.100 -1.680 0.000 0.986 168 P CB -0.515 29.927 31.700 -2.097 0.000 1.105 169 T N -0.960 113.257 114.554 -0.561 0.000 2.927 169 T HA 0.229 4.581 4.350 0.003 0.000 0.281 169 T C 1.430 175.862 174.700 -0.446 0.000 0.998 169 T CA -0.775 61.073 62.100 -0.420 0.000 1.019 169 T CB 0.803 69.501 68.868 -0.283 0.000 1.061 169 T HN -0.025 nan 8.240 nan 0.000 0.518 170 V N 0.794 120.353 119.914 -0.591 0.000 2.720 170 V HA -0.095 4.026 4.120 0.003 0.000 0.256 170 V C 1.634 177.435 176.094 -0.488 0.000 1.082 170 V CA 1.433 63.375 62.300 -0.597 0.000 1.101 170 V CB -1.257 30.114 31.823 -0.754 0.000 0.693 170 V HN 0.895 nan 8.190 nan 0.000 0.479 171 Y N -0.768 119.469 120.300 -0.106 0.000 2.497 171 Y HA 0.250 4.801 4.550 0.002 0.000 0.265 171 Y C 2.122 177.974 175.900 -0.079 0.000 1.111 171 Y CA -0.237 57.814 58.100 -0.082 0.000 1.288 171 Y CB -0.335 38.083 38.460 -0.069 0.000 1.082 171 Y HN 0.278 nan 8.280 nan 0.000 0.536 172 N N -0.783 117.909 118.700 -0.014 0.000 2.407 172 N HA 0.066 4.808 4.740 0.003 0.000 0.182 172 N C 0.163 175.649 175.510 -0.040 0.000 1.079 172 N CA 0.232 53.271 53.050 -0.018 0.000 0.882 172 N CB 0.170 38.647 38.487 -0.017 0.000 1.106 172 N HN -0.019 nan 8.380 nan 0.000 0.461 173 S N 1.186 116.810 115.700 -0.127 0.000 2.562 173 S HA 0.133 4.604 4.470 0.003 0.000 0.281 173 S C 0.459 175.017 174.600 -0.071 0.000 1.333 173 S CA -0.171 57.962 58.200 -0.112 0.000 1.052 173 S CB 1.301 64.349 63.200 -0.253 0.000 0.884 173 S HN 0.234 nan 8.310 nan 0.000 0.506 174 R N 2.177 122.647 120.500 -0.050 0.000 2.437 174 R HA 0.462 4.804 4.340 0.003 0.000 0.310 174 R C -1.463 174.778 176.300 -0.099 0.000 0.955 174 R CA -0.576 55.479 56.100 -0.075 0.000 0.851 174 R CB 0.755 31.005 30.300 -0.083 0.000 1.161 174 R HN 0.458 nan 8.270 nan 0.000 0.446 175 V N 5.288 125.137 119.914 -0.107 0.000 2.455 175 V HA 0.066 4.188 4.120 0.003 0.000 0.273 175 V C 0.879 176.852 176.094 -0.201 0.000 1.045 175 V CA -0.137 62.079 62.300 -0.139 0.000 0.976 175 V CB 1.282 33.025 31.823 -0.132 0.000 0.993 175 V HN 0.894 nan 8.190 nan 0.000 0.475 176 E N 2.750 122.817 120.200 -0.222 0.000 2.086 176 E HA 0.052 4.403 4.350 0.003 0.000 0.190 176 E C 0.546 176.765 176.600 -0.635 0.000 0.975 176 E CA 1.162 57.383 56.400 -0.299 0.000 0.813 176 E CB 0.388 30.002 29.700 -0.144 0.000 0.768 176 E HN 0.937 nan 8.360 nan 0.000 0.457 177 c N -1.173 117.102 118.600 -0.542 0.000 3.216 177 c HA 0.532 5.103 4.570 0.003 0.000 0.346 177 c C -1.041 172.861 174.090 -0.314 0.000 1.384 177 c CA -1.353 54.559 56.329 -0.695 0.000 1.208 177 c CB 0.567 42.485 42.510 -0.987 0.000 1.483 177 c HN 0.025 nan 8.230 nan 0.000 0.453 178 I N 2.344 122.792 120.570 -0.204 0.000 2.336 178 I HA 0.813 4.985 4.170 0.003 0.000 0.292 178 I C 0.787 176.822 176.117 -0.137 0.000 0.991 178 I CA 0.868 62.099 61.300 -0.114 0.000 1.227 178 I CB 0.504 38.472 38.000 -0.054 0.000 1.366 178 I HN 1.430 nan 8.210 nan 0.000 0.466 179 G N 6.382 115.089 108.800 -0.155 0.000 2.313 179 G HA2 0.206 4.168 3.960 0.003 0.000 0.296 179 G HA3 0.206 4.168 3.960 0.003 0.000 0.296 179 G C -1.166 173.621 174.900 -0.188 0.000 1.356 179 G CA -0.682 44.224 45.100 -0.324 0.000 0.833 179 G HN 0.595 nan 8.290 nan 0.000 0.552 180 W N 0.076 121.379 121.300 0.004 0.000 2.599 180 W HA 0.631 5.293 4.660 0.003 0.000 0.396 180 W C -0.034 176.504 176.519 0.032 0.000 0.944 180 W CA -0.133 57.221 57.345 0.014 0.000 2.042 180 W CB 0.303 29.764 29.460 0.001 0.000 1.184 180 W HN 0.941 nan 8.180 nan 0.000 0.604 181 S N 1.812 117.565 115.700 0.088 0.000 2.582 181 S HA 0.469 4.941 4.470 0.003 0.000 0.287 181 S C -0.674 173.914 174.600 -0.020 0.000 1.146 181 S CA 0.057 58.327 58.200 0.116 0.000 0.941 181 S CB 0.930 64.248 63.200 0.197 0.000 1.115 181 S HN 0.277 nan 8.310 nan 0.000 0.458 182 S N 2.555 118.261 115.700 0.010 0.000 2.794 182 S HA 0.932 5.404 4.470 0.003 0.000 0.299 182 S C -0.600 173.931 174.600 -0.116 0.000 1.179 182 S CA -0.498 57.688 58.200 -0.023 0.000 0.838 182 S CB 1.763 65.010 63.200 0.078 0.000 1.206 182 S HN 1.094 nan 8.310 nan 0.000 0.523 183 T N -0.231 114.255 114.554 -0.113 0.000 2.886 183 T HA 0.682 5.034 4.350 0.003 0.000 0.330 183 T C -1.947 172.714 174.700 -0.065 0.000 1.488 183 T CA -0.139 61.833 62.100 -0.214 0.000 1.054 183 T CB 1.437 70.152 68.868 -0.255 0.000 1.348 183 T HN 1.353 nan 8.240 nan 0.000 0.489 184 S N 1.217 116.896 115.700 -0.035 0.000 2.548 184 S HA 0.740 5.212 4.470 0.003 0.000 0.278 184 S C -1.072 173.541 174.600 0.021 0.000 1.150 184 S CA -0.333 57.878 58.200 0.018 0.000 0.907 184 S CB 0.142 63.368 63.200 0.043 0.000 1.108 184 S HN 1.364 nan 8.310 nan 0.000 0.459 185 c N 2.800 121.439 118.600 0.065 0.000 3.288 185 c HA 0.765 5.336 4.570 0.003 0.000 0.318 185 c C -1.134 173.081 174.090 0.209 0.000 1.356 185 c CA -0.852 55.569 56.329 0.153 0.000 1.359 185 c CB 1.179 43.783 42.510 0.157 0.000 1.688 185 c HN 0.990 nan 8.230 nan 0.000 0.467 186 H N 1.162 120.356 119.070 0.207 0.000 2.489 186 H HA 0.385 4.942 4.556 0.002 0.000 0.343 186 H C -0.299 175.245 175.328 0.360 0.000 1.086 186 H CA 0.206 56.363 56.048 0.182 0.000 1.198 186 H CB 1.968 31.710 29.762 -0.034 0.000 1.490 186 H HN 0.959 nan 8.280 nan 0.000 0.504 187 D N 2.136 122.809 120.400 0.455 0.000 2.328 187 D HA 0.136 4.777 4.640 0.003 0.000 0.226 187 D C 1.475 178.238 176.300 0.772 0.000 1.066 187 D CA 0.611 54.941 54.000 0.550 0.000 0.861 187 D CB 0.381 41.471 40.800 0.483 0.000 0.912 187 D HN 0.854 nan 8.370 nan 0.000 0.521 188 G N 0.336 109.749 108.800 1.020 0.000 2.308 188 G HA2 -0.357 3.604 3.960 0.003 0.000 0.221 188 G HA3 -0.357 3.604 3.960 0.003 0.000 0.221 188 G C 1.229 176.456 174.900 0.544 0.000 1.032 188 G CA 0.276 45.861 45.100 0.808 0.000 0.623 188 G HN 0.401 nan 8.290 nan 0.000 0.506 189 K N -0.545 120.100 120.400 0.408 0.000 2.141 189 K HA 0.376 4.697 4.320 0.003 0.000 0.202 189 K C 1.005 177.625 176.600 0.034 0.000 1.045 189 K CA 1.347 57.726 56.287 0.154 0.000 0.971 189 K CB 0.420 32.909 32.500 -0.019 0.000 0.795 189 K HN 0.325 nan 8.250 nan 0.000 0.459 190 T N -0.779 113.586 114.554 -0.315 0.000 2.711 190 T HA 0.280 4.632 4.350 0.003 0.000 0.302 190 T C -1.833 172.236 174.700 -1.051 0.000 1.373 190 T CA -0.804 60.854 62.100 -0.735 0.000 1.000 190 T CB 1.612 70.148 68.868 -0.554 0.000 1.483 190 T HN 0.087 nan 8.240 nan 0.000 0.499 191 R N 1.655 121.723 120.500 -0.719 0.000 2.486 191 R HA 0.705 5.047 4.340 0.003 0.000 0.286 191 R C -0.584 175.626 176.300 -0.150 0.000 0.999 191 R CA -0.641 55.246 56.100 -0.354 0.000 0.993 191 R CB 1.094 31.324 30.300 -0.116 0.000 1.084 191 R HN 0.669 nan 8.270 nan 0.000 0.487 192 M N 3.374 122.995 119.600 0.036 0.000 2.125 192 M HA 0.333 4.814 4.480 0.003 0.000 0.321 192 M C -1.577 174.762 176.300 0.064 0.000 0.983 192 M CA -0.210 55.168 55.300 0.129 0.000 0.934 192 M CB 1.813 34.513 32.600 0.166 0.000 1.542 192 M HN 0.587 nan 8.290 nan 0.000 0.424 193 S N 5.754 121.503 115.700 0.083 0.000 2.513 193 S HA 0.735 5.207 4.470 0.003 0.000 0.299 193 S C -0.811 173.816 174.600 0.045 0.000 1.087 193 S CA -0.663 57.564 58.200 0.045 0.000 1.012 193 S CB 1.589 64.803 63.200 0.023 0.000 1.044 193 S HN 0.726 nan 8.310 nan 0.000 0.485 194 I N 1.912 122.481 120.570 -0.003 0.000 2.466 194 I HA 0.443 4.615 4.170 0.003 0.000 0.289 194 I C -0.972 175.138 176.117 -0.012 0.000 1.026 194 I CA -0.483 60.826 61.300 0.015 0.000 1.078 194 I CB 1.651 39.632 38.000 -0.033 0.000 1.249 194 I HN 0.484 nan 8.210 nan 0.000 0.429 195 c N 6.755 125.350 118.600 -0.009 0.000 2.455 195 c HA 0.641 5.213 4.570 0.003 0.000 0.320 195 c C 0.092 174.096 174.090 -0.144 0.000 1.226 195 c CA -0.600 55.673 56.329 -0.094 0.000 1.569 195 c CB 1.214 43.644 42.510 -0.134 0.000 2.200 195 c HN 0.552 nan 8.230 nan 0.000 0.491 196 I N 3.043 123.422 120.570 -0.319 0.000 2.493 196 I HA 0.656 4.827 4.170 0.003 0.000 0.298 196 I C 0.265 175.774 176.117 -1.014 0.000 0.998 196 I CA 0.306 61.303 61.300 -0.504 0.000 1.137 196 I CB 1.837 39.547 38.000 -0.485 0.000 1.310 196 I HN 0.821 nan 8.210 nan 0.000 0.445 197 S N 3.520 118.729 115.700 -0.818 0.000 2.638 197 S HA 0.995 5.466 4.470 0.003 0.000 0.274 197 S C -0.512 173.982 174.600 -0.177 0.000 1.157 197 S CA -0.096 57.605 58.200 -0.832 0.000 0.826 197 S CB 2.236 65.200 63.200 -0.393 0.000 1.139 197 S HN 1.393 nan 8.310 nan 0.000 0.474 198 G N 0.506 109.472 108.800 0.277 0.000 2.353 198 G HA2 0.238 4.200 3.960 0.003 0.000 0.615 198 G HA3 0.238 4.200 3.960 0.003 0.000 0.615 198 G C -3.508 171.610 174.900 0.363 0.000 1.280 198 G CA -0.344 44.920 45.100 0.274 0.000 1.000 198 G HN 0.812 nan 8.290 nan 0.000 0.516 199 P HA 0.257 nan 4.420 nan 0.000 0.277 199 P C 0.502 177.838 177.300 0.061 0.000 1.240 199 P CA -0.368 62.776 63.100 0.074 0.000 0.798 199 P CB 0.852 32.575 31.700 0.038 0.000 0.979 200 N N 1.940 120.620 118.700 -0.034 0.000 2.091 200 N HA -0.198 4.544 4.740 0.003 0.000 0.193 200 N C 1.336 176.835 175.510 -0.019 0.000 1.021 200 N CA 1.564 54.575 53.050 -0.065 0.000 0.862 200 N CB -0.788 37.638 38.487 -0.102 0.000 1.018 200 N HN 0.596 nan 8.380 nan 0.000 0.429 201 N N -0.305 118.387 118.700 -0.012 0.000 2.383 201 N HA -0.056 4.685 4.740 0.003 0.000 0.192 201 N C -0.439 175.068 175.510 -0.006 0.000 1.141 201 N CA 0.337 53.380 53.050 -0.012 0.000 0.851 201 N CB -0.122 38.359 38.487 -0.010 0.000 0.976 201 N HN 0.167 nan 8.380 nan 0.000 0.465 202 N N -0.345 118.361 118.700 0.011 0.000 2.776 202 N HA 0.214 4.955 4.740 0.003 0.000 0.215 202 N C -1.248 174.277 175.510 0.024 0.000 1.347 202 N CA -0.233 52.820 53.050 0.005 0.000 1.323 202 N CB 0.376 38.866 38.487 0.006 0.000 1.547 202 N HN 0.291 nan 8.380 nan 0.000 0.582 203 A N 0.382 123.228 122.820 0.043 0.000 2.259 203 A HA 0.829 5.151 4.320 0.003 0.000 0.278 203 A C 0.095 177.652 177.584 -0.045 0.000 1.107 203 A CA 0.054 52.131 52.037 0.066 0.000 0.828 203 A CB 0.494 19.630 19.000 0.226 0.000 1.111 203 A HN 0.688 nan 8.150 nan 0.000 0.498 204 S N -1.511 114.135 115.700 -0.090 0.000 2.541 204 S HA 0.745 5.217 4.470 0.003 0.000 0.271 204 S C -0.627 173.880 174.600 -0.154 0.000 1.133 204 S CA -0.111 58.018 58.200 -0.119 0.000 0.876 204 S CB 1.363 64.518 63.200 -0.076 0.000 1.105 204 S HN 1.929 nan 8.310 nan 0.000 0.470 205 A N 1.486 124.219 122.820 -0.144 0.000 2.324 205 A HA 0.837 5.158 4.320 0.003 0.000 0.330 205 A C -0.767 176.795 177.584 -0.035 0.000 1.165 205 A CA -0.854 51.126 52.037 -0.094 0.000 0.813 205 A CB 1.099 20.059 19.000 -0.067 0.000 1.197 205 A HN 1.082 nan 8.150 nan 0.000 0.484 206 V N 3.148 123.085 119.914 0.039 0.000 2.444 206 V HA 0.343 4.464 4.120 0.003 0.000 0.294 206 V C -0.857 175.350 176.094 0.187 0.000 1.022 206 V CA -0.226 62.129 62.300 0.091 0.000 0.850 206 V CB 1.316 33.245 31.823 0.177 0.000 0.992 206 V HN 0.724 nan 8.190 nan 0.000 0.426 207 I N 4.562 125.184 120.570 0.087 0.000 2.315 207 I HA 0.409 4.580 4.170 0.003 0.000 0.291 207 I C -0.596 175.596 176.117 0.124 0.000 1.006 207 I CA 0.127 61.475 61.300 0.080 0.000 1.265 207 I CB 0.974 38.928 38.000 -0.077 0.000 1.387 207 I HN 0.511 nan 8.210 nan 0.000 0.475 208 W N 6.804 128.093 121.300 -0.018 0.000 2.551 208 W HA 0.514 5.175 4.660 0.002 0.000 0.330 208 W C -0.814 175.760 176.519 0.092 0.000 1.063 208 W CA -0.677 56.686 57.345 0.030 0.000 1.222 208 W CB 0.892 30.355 29.460 0.006 0.000 1.349 208 W HN 0.281 nan 8.180 nan 0.000 0.536 209 Y N 3.072 123.462 120.300 0.151 0.000 2.354 209 Y HA 0.231 4.782 4.550 0.002 0.000 0.330 209 Y C 0.491 176.441 175.900 0.084 0.000 1.011 209 Y CA -1.273 56.879 58.100 0.087 0.000 1.099 209 Y CB 1.130 39.622 38.460 0.053 0.000 1.179 209 Y HN 0.739 nan 8.280 nan 0.000 0.442 210 N N 4.921 123.374 118.700 -0.413 0.000 2.776 210 N HA -0.252 4.490 4.740 0.003 0.000 0.249 210 N C -0.087 175.403 175.510 -0.034 0.000 1.111 210 N CA 1.024 53.896 53.050 -0.297 0.000 0.711 210 N CB -0.409 37.899 38.487 -0.298 0.000 1.065 210 N HN 1.038 nan 8.380 nan 0.000 0.556 211 R N -2.426 118.122 120.500 0.080 0.000 3.989 211 R HA -0.196 4.146 4.340 0.003 0.000 0.377 211 R C -0.739 175.823 176.300 0.435 0.000 1.158 211 R CA 1.750 57.990 56.100 0.234 0.000 1.035 211 R CB -1.251 29.115 30.300 0.109 0.000 1.557 211 R HN 0.483 nan 8.270 nan 0.000 0.551 212 R N 0.625 121.297 120.500 0.287 0.000 2.686 212 R HA 0.403 4.745 4.340 0.003 0.000 0.286 212 R C -2.547 173.554 176.300 -0.331 0.000 0.969 212 R CA -2.066 54.042 56.100 0.014 0.000 0.898 212 R CB 1.892 32.183 30.300 -0.015 0.000 1.183 212 R HN -0.143 nan 8.270 nan 0.000 0.456 213 P HA 0.024 nan 4.420 nan 0.000 0.271 213 P C -0.112 176.932 177.300 -0.427 0.000 1.216 213 P CA -0.050 62.400 63.100 -1.084 0.000 0.771 213 P CB 1.417 32.360 31.700 -1.263 0.000 0.864 214 V N 1.856 121.615 119.914 -0.259 0.000 3.103 214 V HA 0.145 4.266 4.120 0.003 0.000 0.229 214 V C 0.845 176.899 176.094 -0.068 0.000 1.304 214 V CA 1.106 63.344 62.300 -0.103 0.000 1.298 214 V CB 0.203 32.022 31.823 -0.006 0.000 1.093 214 V HN 0.532 nan 8.190 nan 0.000 0.489 215 T N 0.776 115.303 114.554 -0.046 0.000 2.906 215 T HA 0.710 5.062 4.350 0.003 0.000 0.295 215 T C -1.169 173.522 174.700 -0.015 0.000 1.061 215 T CA -0.409 61.692 62.100 0.003 0.000 1.000 215 T CB 2.718 71.644 68.868 0.097 0.000 1.103 215 T HN 0.190 nan 8.240 nan 0.000 0.486 216 E N 0.964 121.154 120.200 -0.018 0.000 2.277 216 E HA 0.750 5.101 4.350 0.003 0.000 0.266 216 E C -0.906 175.667 176.600 -0.046 0.000 0.901 216 E CA -0.662 55.717 56.400 -0.035 0.000 0.782 216 E CB 1.976 31.649 29.700 -0.044 0.000 1.228 216 E HN 0.459 nan 8.360 nan 0.000 0.424 217 I N 1.836 122.352 120.570 -0.090 0.000 2.534 217 I HA 0.287 4.459 4.170 0.003 0.000 0.286 217 I C -0.766 175.271 176.117 -0.133 0.000 1.094 217 I CA -0.896 60.323 61.300 -0.135 0.000 1.055 217 I CB 1.784 39.600 38.000 -0.306 0.000 1.225 217 I HN 0.369 nan 8.210 nan 0.000 0.435 218 N N 3.171 121.826 118.700 -0.075 0.000 2.483 218 N HA 0.295 5.036 4.740 0.003 0.000 0.269 218 N C -0.044 175.398 175.510 -0.113 0.000 1.209 218 N CA -0.023 52.981 53.050 -0.077 0.000 0.969 218 N CB 0.993 39.462 38.487 -0.030 0.000 1.173 218 N HN 0.635 nan 8.380 nan 0.000 0.475 219 T N -0.393 114.060 114.554 -0.168 0.000 2.937 219 T HA 0.042 4.394 4.350 0.003 0.000 0.316 219 T C 0.745 175.363 174.700 -0.136 0.000 1.079 219 T CA 0.194 62.114 62.100 -0.301 0.000 1.131 219 T CB 0.212 68.952 68.868 -0.214 0.000 1.000 219 T HN 0.783 nan 8.240 nan 0.000 0.549 220 W N 0.430 121.681 121.300 -0.081 0.000 2.871 220 W HA 0.735 5.397 4.660 0.002 0.000 0.340 220 W C 1.064 177.555 176.519 -0.048 0.000 1.058 220 W CA -0.237 57.058 57.345 -0.083 0.000 1.633 220 W CB -0.191 29.180 29.460 -0.148 0.000 1.067 220 W HN 0.814 nan 8.180 nan 0.000 0.554 221 A N 0.867 123.668 122.820 -0.031 0.000 2.551 221 A HA 0.379 4.701 4.320 0.003 0.000 0.252 221 A C 1.223 178.786 177.584 -0.035 0.000 1.199 221 A CA -0.258 51.804 52.037 0.041 0.000 0.972 221 A CB -0.184 18.862 19.000 0.077 0.000 1.153 221 A HN 0.138 nan 8.150 nan 0.000 0.559 222 R N -0.540 119.906 120.500 -0.090 0.000 3.516 222 R HA -0.196 4.145 4.340 0.003 0.000 0.271 222 R C -0.545 175.723 176.300 -0.053 0.000 1.098 222 R CA 0.967 57.029 56.100 -0.063 0.000 0.732 222 R CB -2.298 27.988 30.300 -0.023 0.000 1.152 222 R HN 0.473 nan 8.270 nan 0.000 0.455 223 N N 0.630 119.285 118.700 -0.074 0.000 2.751 223 N HA 0.237 4.978 4.740 0.003 0.000 0.238 223 N C -0.675 174.805 175.510 -0.050 0.000 1.351 223 N CA -0.480 52.539 53.050 -0.050 0.000 0.751 223 N CB 0.514 38.981 38.487 -0.034 0.000 1.342 223 N HN 0.317 nan 8.380 nan 0.000 0.540 224 I N 1.175 121.728 120.570 -0.029 0.000 7.874 224 I HA -0.313 3.858 4.170 0.003 0.000 0.126 224 I C -0.485 175.680 176.117 0.079 0.000 1.833 224 I CA 0.109 61.424 61.300 0.025 0.000 2.070 224 I CB -0.552 37.412 38.000 -0.059 0.000 3.702 224 I HN 0.374 nan 8.210 nan 0.000 0.179 225 L N 8.472 129.759 121.223 0.107 0.000 2.410 225 L HA 0.532 4.873 4.340 0.003 0.000 0.273 225 L C 0.625 177.601 176.870 0.178 0.000 1.152 225 L CA 0.537 55.344 54.840 -0.054 0.000 0.855 225 L CB 0.593 42.512 42.059 -0.234 0.000 1.129 225 L HN 0.560 nan 8.230 nan 0.000 0.463 226 R N 2.202 122.799 120.500 0.161 0.000 2.710 226 R HA 0.792 5.134 4.340 0.003 0.000 0.270 226 R C -0.988 175.404 176.300 0.154 0.000 1.021 226 R CA -0.853 55.377 56.100 0.217 0.000 0.889 226 R CB 1.123 31.567 30.300 0.239 0.000 1.243 226 R HN 0.537 nan 8.270 nan 0.000 0.464 227 T N -0.083 114.484 114.554 0.022 0.000 2.768 227 T HA 0.182 4.533 4.350 0.003 0.000 0.268 227 T C 1.027 175.650 174.700 -0.128 0.000 0.969 227 T CA -0.863 61.111 62.100 -0.209 0.000 1.008 227 T CB 1.158 69.763 68.868 -0.438 0.000 1.371 227 T HN 0.606 nan 8.240 nan 0.000 0.587 228 Q N 0.438 120.114 119.800 -0.206 0.000 2.112 228 Q HA -0.164 4.178 4.340 0.003 0.000 0.206 228 Q C 0.018 175.948 176.000 -0.116 0.000 0.987 228 Q CA 1.351 57.066 55.803 -0.147 0.000 0.858 228 Q CB -0.033 28.596 28.738 -0.182 0.000 0.905 228 Q HN 0.546 nan 8.270 nan 0.000 0.420 229 E N -0.790 119.306 120.200 -0.173 0.000 3.547 229 E HA -0.138 4.213 4.350 0.003 0.000 0.309 229 E C -0.615 175.743 176.600 -0.403 0.000 0.855 229 E CA 1.138 57.457 56.400 -0.135 0.000 1.122 229 E CB -1.982 27.799 29.700 0.134 0.000 1.569 229 E HN 0.451 nan 8.360 nan 0.000 0.429 230 S N -1.348 113.953 115.700 -0.664 0.000 2.567 230 S HA 0.374 4.845 4.470 0.003 0.000 0.270 230 S C -0.416 173.840 174.600 -0.574 0.000 1.152 230 S CA -0.514 57.230 58.200 -0.761 0.000 0.835 230 S CB 2.397 65.582 63.200 -0.025 0.000 1.115 230 S HN 0.208 nan 8.310 nan 0.000 0.459 231 E N 0.547 120.599 120.200 -0.247 0.000 2.653 231 E HA 0.099 4.450 4.350 0.003 0.000 0.264 231 E C 0.352 176.966 176.600 0.023 0.000 0.949 231 E CA 0.039 56.442 56.400 0.005 0.000 0.953 231 E CB -0.084 29.740 29.700 0.206 0.000 0.925 231 E HN 0.766 nan 8.360 nan 0.000 0.475 232 c N 2.325 120.940 118.600 0.025 0.000 2.352 232 c HA 0.784 5.356 4.570 0.003 0.000 0.387 232 c C 0.046 174.191 174.090 0.093 0.000 1.294 232 c CA -1.022 55.327 56.329 0.033 0.000 2.137 232 c CB 0.354 42.865 42.510 0.002 0.000 2.146 232 c HN 0.506 nan 8.230 nan 0.000 0.559 233 V N 0.071 120.020 119.914 0.059 0.000 2.588 233 V HA 0.495 4.617 4.120 0.003 0.000 0.304 233 V C -0.141 175.958 176.094 0.009 0.000 1.042 233 V CA -0.183 62.121 62.300 0.007 0.000 0.877 233 V CB 1.104 32.903 31.823 -0.040 0.000 0.996 233 V HN 1.183 nan 8.190 nan 0.000 0.425 234 c N 2.849 121.446 118.600 -0.004 0.000 2.399 234 c HA 0.806 5.378 4.570 0.003 0.000 0.348 234 c C -0.230 173.896 174.090 0.060 0.000 1.183 234 c CA -0.536 55.830 56.329 0.061 0.000 2.023 234 c CB 0.989 43.577 42.510 0.130 0.000 2.361 234 c HN 1.025 nan 8.230 nan 0.000 0.521 235 H N 0.977 120.033 119.070 -0.024 0.000 3.017 235 H HA 0.319 4.877 4.556 0.003 0.000 0.340 235 H C 0.075 175.394 175.328 -0.015 0.000 1.014 235 H CA 0.121 56.160 56.048 -0.016 0.000 1.341 235 H CB 0.413 30.169 29.762 -0.011 0.000 1.739 235 H HN 0.711 nan 8.280 nan 0.000 0.506 236 N N 3.762 122.257 118.700 -0.341 0.000 2.708 236 N HA -0.237 4.505 4.740 0.003 0.000 0.251 236 N C 1.051 176.327 175.510 -0.390 0.000 1.017 236 N CA 2.410 55.336 53.050 -0.208 0.000 0.742 236 N CB -1.119 37.190 38.487 -0.297 0.000 0.943 236 N HN 1.313 nan 8.380 nan 0.000 0.539 237 G N -3.120 105.275 108.800 -0.675 0.000 2.258 237 G HA2 -0.257 3.705 3.960 0.003 0.000 0.233 237 G HA3 -0.257 3.705 3.960 0.003 0.000 0.233 237 G C 0.000 174.620 174.900 -0.467 0.000 1.006 237 G CA 0.064 44.379 45.100 -1.308 0.000 0.620 237 G HN 0.784 nan 8.290 nan 0.000 0.511 238 V N 1.544 121.345 119.914 -0.188 0.000 2.406 238 V HA 0.487 4.609 4.120 0.003 0.000 0.272 238 V C 0.452 176.606 176.094 0.100 0.000 1.043 238 V CA -0.135 62.173 62.300 0.013 0.000 0.915 238 V CB 1.237 33.116 31.823 0.094 0.000 0.988 238 V HN 0.538 nan 8.190 nan 0.000 0.466 239 c N 7.215 125.910 118.600 0.159 0.000 2.335 239 c HA 0.449 5.020 4.570 0.003 0.000 0.318 239 c C -2.463 171.766 174.090 0.231 0.000 1.150 239 c CA -1.613 54.819 56.329 0.172 0.000 1.466 239 c CB 0.523 43.127 42.510 0.158 0.000 2.024 239 c HN 0.612 nan 8.230 nan 0.000 0.429 240 P HA 0.377 nan 4.420 nan 0.000 0.275 240 P C -0.683 176.648 177.300 0.052 0.000 1.227 240 P CA 0.064 63.139 63.100 -0.041 0.000 0.781 240 P CB 0.800 32.403 31.700 -0.161 0.000 0.906 241 V N 4.004 123.990 119.914 0.120 0.000 2.623 241 V HA 0.201 4.322 4.120 0.003 0.000 0.304 241 V C -0.185 175.941 176.094 0.053 0.000 1.054 241 V CA -0.755 61.595 62.300 0.083 0.000 0.882 241 V CB 2.368 34.302 31.823 0.185 0.000 1.002 241 V HN 0.188 nan 8.190 nan 0.000 0.424 242 V N 5.680 125.550 119.914 -0.074 0.000 2.432 242 V HA 0.479 4.601 4.120 0.003 0.000 0.271 242 V C -0.332 175.735 176.094 -0.046 0.000 1.046 242 V CA 0.022 62.331 62.300 0.016 0.000 0.945 242 V CB 0.684 32.512 31.823 0.008 0.000 0.992 242 V HN 0.631 nan 8.190 nan 0.000 0.471 243 F N 1.993 122.077 119.950 0.223 0.000 2.594 243 F HA 0.782 5.310 4.527 0.002 0.000 0.335 243 F C 0.561 176.530 175.800 0.282 0.000 1.058 243 F CA -0.490 57.672 58.000 0.271 0.000 0.981 243 F CB 2.392 41.685 39.000 0.488 0.000 1.289 243 F HN 0.328 nan 8.300 nan 0.000 0.490 244 T N 0.426 115.243 114.554 0.439 0.000 3.041 244 T HA 0.377 4.729 4.350 0.003 0.000 0.321 244 T C -2.128 172.650 174.700 0.131 0.000 1.184 244 T CA -0.727 61.547 62.100 0.291 0.000 1.050 244 T CB 2.080 71.024 68.868 0.126 0.000 1.159 244 T HN 0.435 nan 8.240 nan 0.000 0.469 245 D N 0.322 120.787 120.400 0.109 0.000 2.990 245 D HA 0.696 5.338 4.640 0.003 0.000 0.227 245 D C 0.114 176.414 176.300 -0.000 0.000 1.249 245 D CA 0.685 54.595 54.000 -0.151 0.000 0.891 245 D CB 1.612 41.904 40.800 -0.846 0.000 1.647 245 D HN 1.009 nan 8.370 nan 0.000 0.530 246 G N 1.187 109.971 108.800 -0.028 0.000 2.298 246 G HA2 0.208 4.169 3.960 0.003 0.000 0.309 246 G HA3 0.208 4.169 3.960 0.003 0.000 0.309 246 G C -0.557 174.348 174.900 0.009 0.000 1.279 246 G CA -0.240 44.861 45.100 0.001 0.000 1.042 246 G HN 0.675 nan 8.290 nan 0.000 0.480 247 S N -0.396 115.306 115.700 0.004 0.000 2.566 247 S HA 0.477 4.949 4.470 0.003 0.000 0.280 247 S C 1.434 176.085 174.600 0.084 0.000 1.343 247 S CA 1.100 59.306 58.200 0.009 0.000 1.036 247 S CB 0.878 64.051 63.200 -0.044 0.000 0.866 247 S HN 2.204 nan 8.310 nan 0.000 0.526 248 A N 2.415 125.275 122.820 0.067 0.000 2.470 248 A HA 0.334 4.656 4.320 0.003 0.000 0.251 248 A C 1.052 178.622 177.584 -0.023 0.000 1.245 248 A CA 0.423 52.529 52.037 0.115 0.000 0.932 248 A CB -0.041 19.015 19.000 0.092 0.000 1.037 248 A HN 1.040 nan 8.150 nan 0.000 0.522 249 T N -4.123 110.398 114.554 -0.054 0.000 3.516 249 T HA 0.560 4.912 4.350 0.003 0.000 0.300 249 T C 0.279 174.935 174.700 -0.072 0.000 0.995 249 T CA 0.338 62.431 62.100 -0.011 0.000 0.982 249 T CB 0.108 69.010 68.868 0.055 0.000 1.199 249 T HN 1.151 nan 8.240 nan 0.000 0.481 250 G N 1.164 109.648 108.800 -0.527 0.000 2.340 250 G HA2 0.562 4.523 3.960 0.003 0.000 0.299 250 G HA3 0.562 4.523 3.960 0.003 0.000 0.299 250 G C -3.340 170.925 174.900 -1.058 0.000 1.291 250 G CA -1.004 43.406 45.100 -1.150 0.000 0.841 250 G HN 0.007 nan 8.290 nan 0.000 0.500 251 P HA 0.447 nan 4.420 nan 0.000 0.266 251 P C -0.105 177.085 177.300 -0.183 0.000 1.195 251 P CA 0.752 63.629 63.100 -0.372 0.000 0.768 251 P CB 1.254 32.838 31.700 -0.194 0.000 0.838 252 A N 2.172 124.916 122.820 -0.126 0.000 2.564 252 A HA 0.498 4.820 4.320 0.003 0.000 0.288 252 A C -1.165 176.422 177.584 0.005 0.000 1.164 252 A CA -0.606 51.395 52.037 -0.059 0.000 0.712 252 A CB 1.128 20.074 19.000 -0.090 0.000 1.303 252 A HN 0.464 nan 8.150 nan 0.000 0.418 253 E N 1.025 121.300 120.200 0.126 0.000 2.035 253 E HA 0.435 4.787 4.350 0.003 0.000 0.271 253 E C -0.941 175.860 176.600 0.334 0.000 0.953 253 E CA -0.169 56.371 56.400 0.233 0.000 0.777 253 E CB 1.271 31.207 29.700 0.393 0.000 1.104 253 E HN 0.500 nan 8.360 nan 0.000 0.408 254 T N 3.296 117.953 114.554 0.171 0.000 2.867 254 T HA 0.498 4.850 4.350 0.003 0.000 0.282 254 T C -0.027 174.753 174.700 0.132 0.000 1.000 254 T CA -0.628 61.591 62.100 0.198 0.000 1.042 254 T CB 1.013 69.939 68.868 0.096 0.000 0.973 254 T HN 0.289 nan 8.240 nan 0.000 0.465 255 R N 1.319 121.929 120.500 0.182 0.000 2.771 255 R HA 0.581 4.923 4.340 0.003 0.000 0.274 255 R C -1.483 174.889 176.300 0.121 0.000 0.987 255 R CA -0.975 55.134 56.100 0.014 0.000 0.908 255 R CB 1.634 31.701 30.300 -0.387 0.000 1.213 255 R HN 0.368 nan 8.270 nan 0.000 0.468 256 I N 2.486 123.016 120.570 -0.067 0.000 2.354 256 I HA 0.274 4.445 4.170 0.003 0.000 0.286 256 I C -0.862 175.102 176.117 -0.255 0.000 1.007 256 I CA -0.424 60.780 61.300 -0.161 0.000 1.167 256 I CB 0.619 38.361 38.000 -0.431 0.000 1.320 256 I HN 0.389 nan 8.210 nan 0.000 0.458 257 Y N 5.416 125.627 120.300 -0.148 0.000 2.334 257 Y HA 0.466 5.018 4.550 0.002 0.000 0.328 257 Y C -0.661 174.936 175.900 -0.506 0.000 1.130 257 Y CA -0.160 57.782 58.100 -0.264 0.000 1.163 257 Y CB 1.207 39.473 38.460 -0.323 0.000 1.207 257 Y HN 0.365 nan 8.280 nan 0.000 0.471 258 Y N 3.775 124.001 120.300 -0.124 0.000 2.464 258 Y HA 0.398 4.950 4.550 0.002 0.000 0.326 258 Y C -1.009 174.835 175.900 -0.093 0.000 0.969 258 Y CA -1.017 57.058 58.100 -0.041 0.000 1.270 258 Y CB 0.216 38.647 38.460 -0.048 0.000 1.103 258 Y HN 0.369 nan 8.280 nan 0.000 0.491 259 F N 1.776 121.842 119.950 0.193 0.000 2.450 259 F HA 0.654 5.182 4.527 0.002 0.000 0.328 259 F C 0.051 175.865 175.800 0.023 0.000 1.068 259 F CA -1.357 56.712 58.000 0.114 0.000 1.007 259 F CB 1.568 40.628 39.000 0.099 0.000 1.251 259 F HN 0.150 nan 8.300 nan 0.000 0.492 260 K N 1.035 121.524 120.400 0.149 0.000 2.690 260 K HA 0.245 4.567 4.320 0.003 0.000 0.264 260 K C -1.118 175.350 176.600 -0.220 0.000 1.040 260 K CA -0.331 55.916 56.287 -0.067 0.000 0.946 260 K CB 0.569 33.013 32.500 -0.093 0.000 1.268 260 K HN 0.755 nan 8.250 nan 0.000 0.473 261 E N 2.471 122.339 120.200 -0.554 0.000 2.553 261 E HA -0.241 4.111 4.350 0.003 0.000 0.264 261 E C 0.566 176.670 176.600 -0.827 0.000 1.068 261 E CA 0.698 56.229 56.400 -1.448 0.000 0.774 261 E CB -1.541 27.738 29.700 -0.702 0.000 1.349 261 E HN 1.170 nan 8.360 nan 0.000 0.404 262 G N -0.141 108.443 108.800 -0.360 0.000 2.220 262 G HA2 -0.406 3.556 3.960 0.003 0.000 0.269 262 G HA3 -0.406 3.556 3.960 0.003 0.000 0.269 262 G C 0.269 175.250 174.900 0.135 0.000 0.977 262 G CA 1.052 46.143 45.100 -0.015 0.000 0.634 262 G HN 0.285 nan 8.290 nan 0.000 0.539 263 K N 0.206 120.655 120.400 0.082 0.000 2.143 263 K HA 0.611 4.932 4.320 0.003 0.000 0.272 263 K C 0.574 177.283 176.600 0.182 0.000 1.001 263 K CA -0.773 55.584 56.287 0.117 0.000 0.915 263 K CB 1.423 33.942 32.500 0.031 0.000 1.047 263 K HN 0.234 nan 8.250 nan 0.000 0.458 264 I N 4.711 125.367 120.570 0.143 0.000 2.452 264 I HA -0.053 4.119 4.170 0.003 0.000 0.287 264 I C 1.090 177.236 176.117 0.047 0.000 1.079 264 I CA 0.051 61.382 61.300 0.053 0.000 1.387 264 I CB 0.404 38.458 38.000 0.091 0.000 1.404 264 I HN 0.543 nan 8.210 nan 0.000 0.522 265 L N 5.658 126.900 121.223 0.031 0.000 2.253 265 L HA 0.213 4.555 4.340 0.003 0.000 0.205 265 L C 0.781 177.641 176.870 -0.018 0.000 1.078 265 L CA 0.588 55.434 54.840 0.011 0.000 0.805 265 L CB -0.086 41.980 42.059 0.012 0.000 0.963 265 L HN 0.601 nan 8.230 nan 0.000 0.459 266 K N -0.040 120.366 120.400 0.010 0.000 2.639 266 K HA 0.196 4.517 4.320 0.003 0.000 0.279 266 K C -2.336 174.292 176.600 0.045 0.000 0.976 266 K CA -0.774 55.481 56.287 -0.053 0.000 0.861 266 K CB 1.646 34.047 32.500 -0.165 0.000 1.436 266 K HN 0.104 nan 8.250 nan 0.000 0.400 267 W N 2.712 123.849 121.300 -0.272 0.000 3.033 267 W HA 0.616 5.277 4.660 0.002 0.000 0.336 267 W C -1.559 174.727 176.519 -0.387 0.000 1.173 267 W CA -0.684 56.339 57.345 -0.538 0.000 1.185 267 W CB 1.141 29.757 29.460 -1.407 0.000 1.425 267 W HN 0.749 nan 8.180 nan 0.000 0.536 268 E N 2.070 122.217 120.200 -0.088 0.000 2.367 268 E HA 0.584 4.935 4.350 0.003 0.000 0.273 268 E C -2.879 173.735 176.600 0.023 0.000 0.903 268 E CA -2.257 54.017 56.400 -0.208 0.000 0.764 268 E CB 2.931 32.530 29.700 -0.169 0.000 1.252 268 E HN 0.011 nan 8.360 nan 0.000 0.446 269 P HA 0.072 nan 4.420 nan 0.000 0.276 269 P C -0.288 177.064 177.300 0.087 0.000 1.244 269 P CA -0.716 62.439 63.100 0.091 0.000 0.801 269 P CB 0.780 32.532 31.700 0.087 0.000 1.006 270 L N 1.460 122.754 121.223 0.119 0.000 2.534 270 L HA 0.329 4.670 4.340 0.003 0.000 0.271 270 L C -0.045 176.960 176.870 0.224 0.000 1.178 270 L CA 0.486 55.473 54.840 0.246 0.000 0.907 270 L CB -0.718 41.444 42.059 0.172 0.000 1.164 270 L HN 0.513 nan 8.230 nan 0.000 0.482 271 A N 3.633 126.630 122.820 0.296 0.000 2.312 271 A HA 0.991 5.313 4.320 0.003 0.000 0.310 271 A C 0.410 177.947 177.584 -0.079 0.000 1.139 271 A CA -0.033 52.053 52.037 0.082 0.000 0.886 271 A CB 0.613 19.669 19.000 0.094 0.000 1.350 271 A HN 1.751 nan 8.150 nan 0.000 0.479 272 G N -1.452 107.311 108.800 -0.061 0.000 2.582 272 G HA2 0.155 4.117 3.960 0.003 0.000 0.222 272 G HA3 0.155 4.117 3.960 0.003 0.000 0.222 272 G C 0.501 175.408 174.900 0.012 0.000 1.311 272 G CA 0.713 45.775 45.100 -0.064 0.000 0.915 272 G HN 2.105 nan 8.290 nan 0.000 0.528 273 T N -1.634 112.945 114.554 0.042 0.000 3.069 273 T HA 0.654 5.006 4.350 0.003 0.000 0.252 273 T C 1.185 176.011 174.700 0.210 0.000 1.053 273 T CA 1.504 63.675 62.100 0.119 0.000 0.964 273 T CB 0.260 69.210 68.868 0.137 0.000 1.005 273 T HN 2.195 nan 8.240 nan 0.000 0.532 274 A N 2.006 124.886 122.820 0.099 0.000 2.492 274 A HA 0.433 4.755 4.320 0.003 0.000 0.254 274 A C 1.151 178.857 177.584 0.203 0.000 1.091 274 A CA -0.509 51.542 52.037 0.023 0.000 0.768 274 A CB 0.324 19.205 19.000 -0.198 0.000 1.028 274 A HN 0.203 nan 8.150 nan 0.000 0.498 275 K N 0.943 121.588 120.400 0.408 0.000 2.404 275 K HA 0.093 4.415 4.320 0.003 0.000 0.194 275 K C -0.262 176.670 176.600 0.553 0.000 1.023 275 K CA 0.614 57.181 56.287 0.467 0.000 1.094 275 K CB -0.254 32.574 32.500 0.545 0.000 0.841 275 K HN 0.873 nan 8.250 nan 0.000 0.523 276 H N -0.675 118.575 119.070 0.299 0.000 3.141 276 H HA 0.231 4.789 4.556 0.003 0.000 0.309 276 H C -1.690 173.721 175.328 0.139 0.000 1.083 276 H CA -0.433 55.753 56.048 0.230 0.000 1.466 276 H CB 0.699 30.705 29.762 0.406 0.000 2.095 276 H HN -0.193 nan 8.280 nan 0.000 0.467 277 I N 3.895 124.391 120.570 -0.124 0.000 2.406 277 I HA 0.395 4.566 4.170 0.003 0.000 0.290 277 I C -0.230 175.900 176.117 0.022 0.000 0.999 277 I CA -0.499 60.800 61.300 -0.003 0.000 1.124 277 I CB 1.402 39.404 38.000 0.002 0.000 1.289 277 I HN 0.658 nan 8.210 nan 0.000 0.441 278 E N 3.956 124.216 120.200 0.101 0.000 2.331 278 E HA 0.406 4.758 4.350 0.003 0.000 0.275 278 E C -1.165 175.465 176.600 0.049 0.000 0.895 278 E CA -0.590 55.873 56.400 0.105 0.000 0.753 278 E CB 1.612 31.424 29.700 0.186 0.000 1.216 278 E HN 0.477 nan 8.360 nan 0.000 0.434 279 E N 1.012 121.231 120.200 0.032 0.000 2.194 279 E HA -0.252 4.099 4.350 0.003 0.000 0.206 279 E C -0.763 175.818 176.600 -0.031 0.000 1.712 279 E CA 0.267 56.660 56.400 -0.012 0.000 0.709 279 E CB -1.334 28.337 29.700 -0.048 0.000 0.986 279 E HN 0.312 nan 8.360 nan 0.000 0.310 280 c N 2.853 121.436 118.600 -0.029 0.000 2.527 280 c HA 0.288 4.860 4.570 0.003 0.000 0.396 280 c C 1.028 175.112 174.090 -0.010 0.000 1.289 280 c CA -0.425 55.894 56.329 -0.017 0.000 2.047 280 c CB 0.871 43.373 42.510 -0.013 0.000 2.568 280 c HN 0.540 nan 8.230 nan 0.000 0.573 281 S N 1.726 117.440 115.700 0.024 0.000 2.429 281 S HA 0.543 5.015 4.470 0.003 0.000 0.302 281 S C -0.263 174.398 174.600 0.103 0.000 1.115 281 S CA -0.435 57.806 58.200 0.068 0.000 1.095 281 S CB 0.404 63.668 63.200 0.107 0.000 0.987 281 S HN 0.866 nan 8.310 nan 0.000 0.474 282 c N 2.812 121.487 118.600 0.125 0.000 2.771 282 c HA 0.957 5.528 4.570 0.003 0.000 0.333 282 c C -0.930 173.340 174.090 0.301 0.000 1.267 282 c CA -0.998 55.422 56.329 0.152 0.000 1.721 282 c CB 0.744 43.290 42.510 0.061 0.000 2.222 282 c HN 0.953 nan 8.230 nan 0.000 0.485 283 Y N -1.402 118.959 120.300 0.102 0.000 2.604 283 Y HA 0.726 5.277 4.550 0.002 0.000 0.331 283 Y C -0.563 175.453 175.900 0.193 0.000 1.158 283 Y CA -0.812 57.416 58.100 0.213 0.000 1.056 283 Y CB 0.732 39.330 38.460 0.231 0.000 1.330 283 Y HN 0.977 nan 8.280 nan 0.000 0.457 284 G N 1.088 110.040 108.800 0.253 0.000 2.563 284 G HA2 0.731 4.692 3.960 0.003 0.000 0.302 284 G HA3 0.731 4.692 3.960 0.003 0.000 0.302 284 G C -1.827 173.242 174.900 0.282 0.000 1.301 284 G CA -1.020 44.109 45.100 0.048 0.000 0.965 284 G HN 1.046 nan 8.290 nan 0.000 0.480 285 E N -0.574 119.767 120.200 0.235 0.000 2.431 285 E HA 0.434 4.786 4.350 0.003 0.000 0.287 285 E C -0.272 176.446 176.600 0.197 0.000 1.032 285 E CA -1.107 55.541 56.400 0.413 0.000 0.839 285 E CB 0.514 30.510 29.700 0.493 0.000 1.218 285 E HN 0.613 nan 8.360 nan 0.000 0.424 286 R N 2.044 122.650 120.500 0.176 0.000 3.127 286 R HA -0.080 4.261 4.340 0.003 0.000 0.247 286 R C 0.355 176.659 176.300 0.008 0.000 0.896 286 R CA 0.721 56.868 56.100 0.078 0.000 0.624 286 R CB -2.170 28.165 30.300 0.059 0.000 1.154 286 R HN 1.637 nan 8.270 nan 0.000 0.474 287 A N -0.593 122.197 122.820 -0.050 0.000 2.799 287 A HA -0.288 4.033 4.320 0.003 0.000 0.274 287 A C 0.303 177.727 177.584 -0.266 0.000 1.393 287 A CA 2.028 53.872 52.037 -0.322 0.000 0.909 287 A CB -0.684 18.181 19.000 -0.226 0.000 1.012 287 A HN 0.641 nan 8.150 nan 0.000 0.653 288 E N -0.762 119.356 120.200 -0.137 0.000 2.224 288 E HA 0.627 4.978 4.350 0.003 0.000 0.265 288 E C -0.855 175.662 176.600 -0.138 0.000 0.878 288 E CA -0.679 55.653 56.400 -0.114 0.000 0.759 288 E CB 1.118 30.780 29.700 -0.065 0.000 1.164 288 E HN 0.477 nan 8.360 nan 0.000 0.414 289 I N 2.788 123.275 120.570 -0.138 0.000 2.336 289 I HA 0.240 4.411 4.170 0.003 0.000 0.292 289 I C -0.238 175.746 176.117 -0.222 0.000 0.991 289 I CA -0.327 60.865 61.300 -0.180 0.000 1.227 289 I CB 1.807 39.752 38.000 -0.091 0.000 1.366 289 I HN 0.286 nan 8.210 nan 0.000 0.466 290 T N 5.091 119.379 114.554 -0.443 0.000 2.786 290 T HA 0.363 4.715 4.350 0.003 0.000 0.283 290 T C -0.596 173.986 174.700 -0.196 0.000 0.992 290 T CA -0.355 61.529 62.100 -0.361 0.000 0.954 290 T CB 0.753 69.309 68.868 -0.520 0.000 0.934 290 T HN 0.508 nan 8.240 nan 0.000 0.440 291 c N 3.326 121.895 118.600 -0.052 0.000 2.345 291 c HA 0.644 5.215 4.570 0.003 0.000 0.323 291 c C 0.701 174.804 174.090 0.021 0.000 1.276 291 c CA -0.802 55.535 56.329 0.013 0.000 1.543 291 c CB 0.640 43.154 42.510 0.006 0.000 2.211 291 c HN 0.854 nan 8.230 nan 0.000 0.493 292 T N 2.890 117.469 114.554 0.041 0.000 2.770 292 T HA 0.411 4.763 4.350 0.003 0.000 0.297 292 T C 0.312 175.011 174.700 -0.001 0.000 0.997 292 T CA -0.241 61.864 62.100 0.008 0.000 0.949 292 T CB 0.220 69.085 68.868 -0.004 0.000 0.941 292 T HN 0.831 nan 8.240 nan 0.000 0.457 293 c N 2.413 121.002 118.600 -0.019 0.000 2.522 293 c HA 0.811 5.383 4.570 0.003 0.000 0.301 293 c C 0.443 174.530 174.090 -0.005 0.000 2.987 293 c CA -1.114 55.208 56.329 -0.011 0.000 1.903 293 c CB 0.243 42.751 42.510 -0.003 0.000 2.744 293 c HN 0.950 nan 8.230 nan 0.000 0.376 294 R N 0.772 121.288 120.500 0.027 0.000 2.515 294 R HA 0.342 4.684 4.340 0.003 0.000 0.291 294 R C -1.877 174.514 176.300 0.152 0.000 1.046 294 R CA -0.147 55.990 56.100 0.063 0.000 0.914 294 R CB 1.014 31.333 30.300 0.030 0.000 1.191 294 R HN 0.705 nan 8.270 nan 0.000 0.435 295 D N 3.131 123.645 120.400 0.189 0.000 2.435 295 D HA 0.006 4.648 4.640 0.003 0.000 0.230 295 D C 0.103 176.543 176.300 0.233 0.000 1.215 295 D CA 0.046 54.233 54.000 0.311 0.000 0.947 295 D CB 0.720 41.749 40.800 0.382 0.000 1.048 295 D HN 0.739 nan 8.370 nan 0.000 0.512 296 N N 3.286 122.111 118.700 0.209 0.000 2.520 296 N HA -0.105 4.637 4.740 0.003 0.000 0.185 296 N C 1.452 176.993 175.510 0.051 0.000 1.068 296 N CA 0.874 53.977 53.050 0.088 0.000 0.911 296 N CB 0.071 38.612 38.487 0.090 0.000 0.961 296 N HN 0.621 nan 8.380 nan 0.000 0.446 297 W N -0.776 120.326 121.300 -0.330 0.000 2.699 297 W HA 0.270 4.931 4.660 0.002 0.000 0.265 297 W C 0.840 177.306 176.519 -0.089 0.000 1.210 297 W CA 0.428 57.634 57.345 -0.232 0.000 1.414 297 W CB -0.190 29.077 29.460 -0.321 0.000 1.043 297 W HN 0.079 nan 8.180 nan 0.000 0.599 298 Q N 0.224 119.831 119.800 -0.321 0.000 2.384 298 Q HA 0.212 4.553 4.340 0.003 0.000 0.264 298 Q C 1.087 176.981 176.000 -0.176 0.000 0.825 298 Q CA 0.490 56.027 55.803 -0.444 0.000 0.984 298 Q CB 1.214 29.424 28.738 -0.881 0.000 1.183 298 Q HN 0.090 nan 8.270 nan 0.000 0.537 299 G N 0.187 108.985 108.800 -0.004 0.000 2.415 299 G HA2 0.279 4.241 3.960 0.003 0.000 0.269 299 G HA3 0.279 4.241 3.960 0.003 0.000 0.269 299 G C 0.160 175.129 174.900 0.114 0.000 1.209 299 G CA -0.234 44.926 45.100 0.099 0.000 0.835 299 G HN 0.042 nan 8.290 nan 0.000 0.534 300 S N 0.607 116.382 115.700 0.124 0.000 2.540 300 S HA 0.036 4.508 4.470 0.003 0.000 0.222 300 S C 0.767 175.427 174.600 0.099 0.000 1.008 300 S CA -0.445 57.820 58.200 0.109 0.000 0.939 300 S CB 0.138 63.417 63.200 0.133 0.000 0.865 300 S HN 0.791 nan 8.310 nan 0.000 0.499 301 N N 2.676 121.463 118.700 0.145 0.000 2.936 301 N HA 0.113 4.855 4.740 0.003 0.000 0.243 301 N C -0.530 175.135 175.510 0.258 0.000 1.149 301 N CA -0.586 52.543 53.050 0.132 0.000 0.914 301 N CB 0.044 38.589 38.487 0.097 0.000 1.179 301 N HN 0.252 nan 8.380 nan 0.000 0.502 302 R N 0.588 121.175 120.500 0.144 0.000 2.474 302 R HA -0.019 4.323 4.340 0.003 0.000 0.275 302 R C -2.151 174.167 176.300 0.030 0.000 0.945 302 R CA -0.565 55.592 56.100 0.095 0.000 1.115 302 R CB -0.670 29.640 30.300 0.016 0.000 0.874 302 R HN 0.355 nan 8.270 nan 0.000 0.421 303 P HA 0.119 nan 4.420 nan 0.000 0.276 303 P C -0.676 176.498 177.300 -0.210 0.000 1.244 303 P CA -0.491 62.315 63.100 -0.491 0.000 0.801 303 P CB 1.219 32.539 31.700 -0.634 0.000 1.006 304 V N 3.338 123.138 119.914 -0.189 0.000 2.540 304 V HA 0.401 4.522 4.120 0.003 0.000 0.302 304 V C 0.284 176.330 176.094 -0.080 0.000 1.035 304 V CA -0.621 61.629 62.300 -0.084 0.000 0.873 304 V CB 1.739 33.541 31.823 -0.036 0.000 0.992 304 V HN 0.386 nan 8.190 nan 0.000 0.428 305 I N 4.483 125.029 120.570 -0.040 0.000 2.411 305 I HA 0.499 4.671 4.170 0.003 0.000 0.284 305 I C -0.178 175.937 176.117 -0.003 0.000 1.012 305 I CA -0.658 60.633 61.300 -0.015 0.000 1.119 305 I CB 1.699 39.732 38.000 0.055 0.000 1.261 305 I HN 0.475 nan 8.210 nan 0.000 0.448 306 R N 6.619 127.108 120.500 -0.020 0.000 2.229 306 R HA 0.624 4.966 4.340 0.003 0.000 0.328 306 R C -0.954 175.367 176.300 0.035 0.000 1.009 306 R CA -0.100 55.989 56.100 -0.018 0.000 0.864 306 R CB 0.643 30.926 30.300 -0.028 0.000 1.085 306 R HN 0.532 nan 8.270 nan 0.000 0.453 307 I N 1.879 122.473 120.570 0.039 0.000 2.562 307 I HA 0.286 4.457 4.170 0.003 0.000 0.301 307 I C -0.512 175.644 176.117 0.065 0.000 1.003 307 I CA -0.942 60.423 61.300 0.109 0.000 1.127 307 I CB 2.063 40.127 38.000 0.106 0.000 1.304 307 I HN 0.470 nan 8.210 nan 0.000 0.446 308 D N 7.279 127.742 120.400 0.105 0.000 2.441 308 D HA 0.258 4.899 4.640 0.003 0.000 0.231 308 D C -1.742 174.601 176.300 0.071 0.000 1.073 308 D CA -2.287 51.733 54.000 0.034 0.000 0.850 308 D CB 1.890 42.695 40.800 0.008 0.000 1.062 308 D HN 0.203 nan 8.370 nan 0.000 0.524 309 P HA -0.095 nan 4.420 nan 0.000 0.226 309 P C 1.234 178.593 177.300 0.099 0.000 1.153 309 P CA 0.334 63.510 63.100 0.128 0.000 0.777 309 P CB 0.814 32.579 31.700 0.109 0.000 0.794 310 V N 0.730 120.671 119.914 0.045 0.000 2.426 310 V HA 0.021 4.143 4.120 0.003 0.000 0.242 310 V C 2.706 178.775 176.094 -0.041 0.000 1.036 310 V CA 1.916 64.246 62.300 0.049 0.000 1.044 310 V CB -1.437 30.427 31.823 0.068 0.000 0.688 310 V HN 0.063 nan 8.190 nan 0.000 0.462 311 A N -0.973 121.807 122.820 -0.067 0.000 2.208 311 A HA 0.152 4.473 4.320 0.003 0.000 0.209 311 A C 1.277 178.727 177.584 -0.222 0.000 1.161 311 A CA 0.274 52.245 52.037 -0.110 0.000 0.782 311 A CB -0.527 18.429 19.000 -0.073 0.000 0.816 311 A HN 0.518 nan 8.150 nan 0.000 0.477 312 M N 0.527 119.938 119.600 -0.315 0.000 2.253 312 M HA -0.162 4.319 4.480 0.003 0.000 0.195 312 M C 0.047 175.990 176.300 -0.594 0.000 0.512 312 M CA 1.042 55.830 55.300 -0.854 0.000 0.442 312 M CB -2.561 29.403 32.600 -1.059 0.000 1.189 312 M HN 0.669 nan 8.290 nan 0.000 0.923 313 T N -2.523 111.944 114.554 -0.145 0.000 2.896 313 T HA 0.864 5.216 4.350 0.003 0.000 0.297 313 T C -0.649 174.189 174.700 0.231 0.000 1.108 313 T CA -0.405 61.720 62.100 0.042 0.000 1.004 313 T CB 2.756 71.621 68.868 -0.005 0.000 1.159 313 T HN 0.692 nan 8.240 nan 0.000 0.499 314 H N -1.049 118.062 119.070 0.069 0.000 3.161 314 H HA 0.868 5.425 4.556 0.003 0.000 0.285 314 H C -1.164 174.180 175.328 0.026 0.000 1.588 314 H CA -1.072 55.011 56.048 0.059 0.000 1.218 314 H CB 1.736 31.548 29.762 0.083 0.000 1.841 314 H HN 0.860 nan 8.280 nan 0.000 0.623 315 T N 0.144 114.444 114.554 -0.424 0.000 2.893 315 T HA 0.394 4.746 4.350 0.003 0.000 0.337 315 T C -1.523 172.963 174.700 -0.356 0.000 1.587 315 T CA -0.192 61.645 62.100 -0.438 0.000 1.066 315 T CB 1.336 70.104 68.868 -0.167 0.000 1.414 315 T HN 1.040 nan 8.240 nan 0.000 0.488 316 S N 3.059 118.594 115.700 -0.274 0.000 2.677 316 S HA 0.940 5.411 4.470 0.003 0.000 0.304 316 S C -0.644 173.904 174.600 -0.086 0.000 1.108 316 S CA -0.300 57.803 58.200 -0.161 0.000 0.944 316 S CB 2.473 65.592 63.200 -0.135 0.000 1.127 316 S HN 1.010 nan 8.310 nan 0.000 0.511 317 Q N -0.527 119.217 119.800 -0.092 0.000 2.915 317 Q HA 0.311 4.653 4.340 0.003 0.000 0.332 317 Q C -2.067 173.876 176.000 -0.095 0.000 0.772 317 Q CA -0.608 55.199 55.803 0.006 0.000 0.945 317 Q CB 0.464 29.221 28.738 0.032 0.000 1.360 317 Q HN 0.802 nan 8.270 nan 0.000 0.486 318 Y N -0.464 119.847 120.300 0.019 0.000 2.665 318 Y HA 0.592 5.144 4.550 0.003 0.000 0.336 318 Y C -0.288 175.615 175.900 0.006 0.000 1.085 318 Y CA -0.788 57.325 58.100 0.021 0.000 1.096 318 Y CB 1.481 39.960 38.460 0.030 0.000 1.301 318 Y HN 0.435 nan 8.280 nan 0.000 0.493 319 I N 1.726 122.406 120.570 0.184 0.000 2.312 319 I HA 0.070 4.241 4.170 0.003 0.000 0.291 319 I C 0.298 176.456 176.117 0.067 0.000 1.031 319 I CA -0.266 61.082 61.300 0.079 0.000 1.293 319 I CB 0.750 38.766 38.000 0.027 0.000 1.403 319 I HN 0.785 nan 8.210 nan 0.000 0.484 320 c N 2.870 121.495 118.600 0.042 0.000 2.413 320 c HA -0.157 4.415 4.570 0.003 0.000 0.277 320 c C 1.957 176.026 174.090 -0.034 0.000 1.228 320 c CA 0.363 56.699 56.329 0.012 0.000 1.731 320 c CB -0.824 41.690 42.510 0.007 0.000 2.042 320 c HN 0.902 nan 8.230 nan 0.000 0.468 321 S N 1.992 117.665 115.700 -0.044 0.000 2.691 321 S HA -0.100 4.372 4.470 0.003 0.000 0.320 321 S C -0.900 173.623 174.600 -0.128 0.000 1.241 321 S CA 0.027 58.180 58.200 -0.079 0.000 1.028 321 S CB 0.501 63.652 63.200 -0.081 0.000 0.726 321 S HN 0.450 nan 8.310 nan 0.000 0.488 322 P HA 0.083 nan 4.420 nan 0.000 0.245 322 P C 0.079 177.244 177.300 -0.226 0.000 1.206 322 P CA 0.213 63.176 63.100 -0.228 0.000 0.781 322 P CB -0.033 31.563 31.700 -0.173 0.000 0.994 323 V N 2.533 122.347 119.914 -0.167 0.000 2.229 323 V HA 0.003 4.124 4.120 0.003 0.000 0.245 323 V C 0.697 176.698 176.094 -0.155 0.000 1.243 323 V CA -0.255 61.954 62.300 -0.151 0.000 1.176 323 V CB -1.111 30.632 31.823 -0.134 0.000 1.323 323 V HN -0.065 nan 8.190 nan 0.000 0.499 324 L N 4.840 125.958 121.223 -0.175 0.000 2.499 324 L HA 0.157 4.499 4.340 0.003 0.000 0.273 324 L C 1.413 178.221 176.870 -0.104 0.000 1.195 324 L CA 0.980 55.735 54.840 -0.140 0.000 0.882 324 L CB 0.692 42.663 42.059 -0.147 0.000 1.133 324 L HN 0.727 nan 8.230 nan 0.000 0.483 325 T N -2.716 111.787 114.554 -0.085 0.000 3.228 325 T HA 0.247 4.599 4.350 0.003 0.000 0.278 325 T C 0.289 174.957 174.700 -0.055 0.000 1.014 325 T CA -0.566 61.475 62.100 -0.099 0.000 0.904 325 T CB 0.033 68.813 68.868 -0.148 0.000 1.110 325 T HN 0.439 nan 8.240 nan 0.000 0.541 326 D N 1.578 121.971 120.400 -0.012 0.000 2.569 326 D HA 0.405 5.046 4.640 0.003 0.000 0.266 326 D C -0.776 175.544 176.300 0.033 0.000 1.164 326 D CA -0.527 53.485 54.000 0.021 0.000 1.071 326 D CB 1.630 42.458 40.800 0.047 0.000 1.183 326 D HN 0.256 nan 8.370 nan 0.000 0.613 327 N N 0.379 119.113 118.700 0.056 0.000 2.554 327 N HA 0.181 4.922 4.740 0.003 0.000 0.271 327 N C -3.025 172.530 175.510 0.075 0.000 1.081 327 N CA -1.024 52.066 53.050 0.067 0.000 0.994 327 N CB 2.635 41.174 38.487 0.087 0.000 1.641 327 N HN 0.092 nan 8.380 nan 0.000 0.511 328 P HA 0.225 nan 4.420 nan 0.000 0.272 328 P C -0.999 176.330 177.300 0.047 0.000 1.254 328 P CA 0.103 63.234 63.100 0.053 0.000 0.795 328 P CB 0.885 32.612 31.700 0.045 0.000 1.022 329 R N -1.957 118.568 120.500 0.042 0.000 2.664 329 R HA 0.490 4.832 4.340 0.003 0.000 0.260 329 R C -3.062 173.267 176.300 0.049 0.000 1.062 329 R CA -1.743 54.386 56.100 0.048 0.000 0.902 329 R CB 0.325 30.648 30.300 0.039 0.000 1.258 329 R HN 0.190 nan 8.270 nan 0.000 0.465 330 P HA 0.023 nan 4.420 nan 0.000 0.274 330 P C -0.779 176.557 177.300 0.060 0.000 1.260 330 P CA -0.407 62.739 63.100 0.077 0.000 0.793 330 P CB 0.453 32.228 31.700 0.124 0.000 1.048 331 N N 0.556 119.281 118.700 0.043 0.000 2.453 331 N HA 0.029 4.771 4.740 0.003 0.000 0.253 331 N C -0.276 175.226 175.510 -0.014 0.000 1.252 331 N CA 0.228 53.283 53.050 0.010 0.000 0.917 331 N CB -0.217 38.274 38.487 0.007 0.000 1.117 331 N HN 0.351 nan 8.380 nan 0.000 0.442 332 D N 1.969 122.335 120.400 -0.057 0.000 2.472 332 D HA 0.070 4.711 4.640 0.003 0.000 0.248 332 D C -1.397 174.843 176.300 -0.101 0.000 1.174 332 D CA -0.276 53.657 54.000 -0.112 0.000 0.883 332 D CB 0.379 41.118 40.800 -0.103 0.000 1.149 332 D HN 0.323 nan 8.370 nan 0.000 0.488 333 P HA 0.199 nan 4.420 nan 0.000 0.323 333 P C 0.245 177.489 177.300 -0.093 0.000 1.309 333 P CA -0.358 62.688 63.100 -0.091 0.000 0.739 333 P CB 0.801 32.443 31.700 -0.098 0.000 1.454 334 T N -1.670 112.849 114.554 -0.058 0.000 3.023 334 T HA 0.176 4.527 4.350 0.003 0.000 0.249 334 T C 0.688 175.352 174.700 -0.060 0.000 1.050 334 T CA 0.251 62.319 62.100 -0.053 0.000 1.088 334 T CB -0.140 68.711 68.868 -0.030 0.000 0.946 334 T HN 0.410 nan 8.240 nan 0.000 0.480 335 V N -0.825 119.056 119.914 -0.055 0.000 2.876 335 V HA 1.003 5.125 4.120 0.003 0.000 0.312 335 V C -0.098 175.949 176.094 -0.079 0.000 1.085 335 V CA -0.984 61.286 62.300 -0.050 0.000 0.945 335 V CB 1.591 33.406 31.823 -0.013 0.000 1.017 335 V HN 0.197 nan 8.190 nan 0.000 0.428 336 G N 2.034 110.782 108.800 -0.087 0.000 2.887 336 G HA2 0.635 4.596 3.960 0.003 0.000 0.277 336 G HA3 0.635 4.596 3.960 0.003 0.000 0.277 336 G C -1.002 173.897 174.900 -0.002 0.000 1.346 336 G CA -1.079 43.952 45.100 -0.114 0.000 1.058 336 G HN 0.729 nan 8.290 nan 0.000 0.535 337 K N -0.774 119.639 120.400 0.021 0.000 2.182 337 K HA 0.371 4.692 4.320 0.003 0.000 0.262 337 K C -0.009 176.587 176.600 -0.007 0.000 0.957 337 K CA -0.637 55.649 56.287 -0.001 0.000 0.842 337 K CB 1.841 34.312 32.500 -0.049 0.000 1.099 337 K HN 0.419 nan 8.250 nan 0.000 0.438 338 c N 1.279 119.886 118.600 0.013 0.000 2.520 338 c HA 0.022 4.594 4.570 0.003 0.000 0.291 338 c C 0.941 175.109 174.090 0.129 0.000 1.364 338 c CA 0.183 56.552 56.329 0.068 0.000 1.781 338 c CB -0.414 42.125 42.510 0.048 0.000 2.171 338 c HN 0.816 nan 8.230 nan 0.000 0.516 339 N N 0.762 119.505 118.700 0.072 0.000 2.467 339 N HA 0.267 5.009 4.740 0.003 0.000 0.278 339 N C -1.273 174.260 175.510 0.038 0.000 1.306 339 N CA 0.182 53.312 53.050 0.133 0.000 0.905 339 N CB 0.243 38.783 38.487 0.089 0.000 1.236 339 N HN 0.455 nan 8.380 nan 0.000 0.509 340 D N -0.360 119.884 120.400 -0.260 0.000 2.623 340 D HA 0.199 4.841 4.640 0.003 0.000 0.241 340 D C -2.976 172.716 176.300 -1.012 0.000 1.241 340 D CA -1.116 52.625 54.000 -0.433 0.000 0.788 340 D CB 2.991 43.663 40.800 -0.214 0.000 1.413 340 D HN -0.117 nan 8.370 nan 0.000 0.429 341 P HA 0.105 nan 4.420 nan 0.000 0.281 341 P C -0.819 176.277 177.300 -0.340 0.000 1.252 341 P CA -0.208 62.505 63.100 -0.645 0.000 0.778 341 P CB 0.349 31.895 31.700 -0.257 0.000 0.895 342 Y N 7.225 127.342 120.300 -0.305 0.000 2.480 342 Y HA 0.206 4.757 4.550 0.003 0.000 0.341 342 Y C -1.818 173.992 175.900 -0.151 0.000 1.031 342 Y CA -1.925 56.060 58.100 -0.190 0.000 1.295 342 Y CB 0.397 38.779 38.460 -0.131 0.000 1.162 342 Y HN 0.346 nan 8.280 nan 0.000 0.523 343 P HA 0.300 nan 4.420 nan 0.000 0.275 343 P C 0.248 177.350 177.300 -0.329 0.000 1.266 343 P CA 0.958 63.814 63.100 -0.407 0.000 0.793 343 P CB 1.570 33.032 31.700 -0.396 0.000 1.074 344 G N -0.310 108.378 108.800 -0.187 0.000 2.905 344 G HA2 -0.122 3.839 3.960 0.003 0.000 0.196 344 G HA3 -0.122 3.839 3.960 0.003 0.000 0.196 344 G C -0.195 174.674 174.900 -0.051 0.000 1.044 344 G CA -0.298 44.746 45.100 -0.094 0.000 0.778 344 G HN 0.602 nan 8.290 nan 0.000 0.474 345 N N 0.544 119.216 118.700 -0.047 0.000 2.260 345 N HA 0.602 5.343 4.740 0.003 0.000 0.293 345 N C -1.006 174.478 175.510 -0.043 0.000 1.058 345 N CA -0.594 52.440 53.050 -0.026 0.000 0.824 345 N CB 1.579 40.071 38.487 0.008 0.000 1.551 345 N HN 0.454 nan 8.380 nan 0.000 0.475 346 N N 0.323 119.005 118.700 -0.030 0.000 2.545 346 N HA 0.396 5.137 4.740 0.003 0.000 0.289 346 N C -0.897 174.629 175.510 0.025 0.000 1.279 346 N CA -0.880 52.155 53.050 -0.025 0.000 0.824 346 N CB 0.872 39.340 38.487 -0.033 0.000 1.395 346 N HN 0.396 nan 8.380 nan 0.000 0.526 347 N N 0.813 119.554 118.700 0.068 0.000 2.701 347 N HA -0.250 4.491 4.740 0.003 0.000 0.252 347 N C -1.247 174.295 175.510 0.054 0.000 1.002 347 N CA 1.129 54.224 53.050 0.076 0.000 0.758 347 N CB -1.331 37.198 38.487 0.070 0.000 0.937 347 N HN 0.664 nan 8.380 nan 0.000 0.538 348 N N -2.265 116.468 118.700 0.055 0.000 3.185 348 N HA 0.636 5.377 4.740 0.003 0.000 0.238 348 N C -0.647 174.904 175.510 0.068 0.000 1.451 348 N CA -0.231 52.854 53.050 0.058 0.000 0.888 348 N CB 1.373 39.888 38.487 0.048 0.000 1.413 348 N HN 0.225 nan 8.380 nan 0.000 0.511 349 G N -0.018 108.829 108.800 0.079 0.000 2.327 349 G HA2 0.378 4.340 3.960 0.003 0.000 0.291 349 G HA3 0.378 4.340 3.960 0.003 0.000 0.291 349 G C -2.232 172.727 174.900 0.098 0.000 1.290 349 G CA -0.211 44.938 45.100 0.081 0.000 0.857 349 G HN 0.623 nan 8.290 nan 0.000 0.520 350 V N 0.052 120.008 119.914 0.069 0.000 2.888 350 V HA 0.735 4.857 4.120 0.003 0.000 0.309 350 V C 0.156 176.165 176.094 -0.142 0.000 1.114 350 V CA -0.750 61.581 62.300 0.052 0.000 0.940 350 V CB 1.736 33.653 31.823 0.156 0.000 1.021 350 V HN 1.099 nan 8.190 nan 0.000 0.426 351 K N 3.773 123.824 120.400 -0.582 0.000 2.485 351 K HA 0.527 4.848 4.320 0.003 0.000 0.277 351 K C -0.009 176.450 176.600 -0.235 0.000 0.990 351 K CA 0.970 56.902 56.287 -0.591 0.000 0.994 351 K CB 0.573 32.333 32.500 -1.233 0.000 0.906 351 K HN 1.042 nan 8.250 nan 0.000 0.488 352 G N 2.274 111.021 108.800 -0.088 0.000 2.649 352 G HA2 0.596 4.558 3.960 0.003 0.000 0.290 352 G HA3 0.596 4.558 3.960 0.003 0.000 0.290 352 G C -1.696 173.262 174.900 0.096 0.000 1.426 352 G CA -0.852 44.275 45.100 0.045 0.000 0.794 352 G HN 0.633 nan 8.290 nan 0.000 0.483 353 F N -0.727 119.159 119.950 -0.107 0.000 2.824 353 F HA 0.920 5.449 4.527 0.003 0.000 0.330 353 F C -0.225 175.480 175.800 -0.158 0.000 1.175 353 F CA -0.979 56.934 58.000 -0.146 0.000 0.974 353 F CB 1.762 40.645 39.000 -0.195 0.000 1.430 353 F HN 1.222 nan 8.300 nan 0.000 0.507 354 S N -0.656 114.718 115.700 -0.543 0.000 2.627 354 S HA 0.591 5.063 4.470 0.003 0.000 0.268 354 S C -2.454 171.876 174.600 -0.449 0.000 1.130 354 S CA -0.798 57.059 58.200 -0.571 0.000 0.819 354 S CB 1.211 64.236 63.200 -0.292 0.000 1.100 354 S HN 0.844 nan 8.310 nan 0.000 0.465 355 Y N 1.012 121.286 120.300 -0.043 0.000 2.526 355 Y HA 0.487 5.039 4.550 0.002 0.000 0.328 355 Y C -0.567 175.395 175.900 0.104 0.000 0.995 355 Y CA -0.728 57.335 58.100 -0.062 0.000 1.304 355 Y CB 1.393 39.867 38.460 0.022 0.000 1.096 355 Y HN 0.611 nan 8.280 nan 0.000 0.499 356 L N 3.750 125.138 121.223 0.274 0.000 2.268 356 L HA 0.375 4.716 4.340 0.003 0.000 0.289 356 L C -0.344 176.697 176.870 0.284 0.000 1.064 356 L CA -0.046 54.936 54.840 0.237 0.000 0.824 356 L CB 0.665 42.831 42.059 0.178 0.000 1.202 356 L HN 0.540 nan 8.230 nan 0.000 0.433 357 D N 2.917 123.455 120.400 0.231 0.000 2.968 357 D HA 0.409 5.051 4.640 0.003 0.000 0.301 357 D C 0.667 177.051 176.300 0.140 0.000 1.226 357 D CA 0.568 54.692 54.000 0.207 0.000 0.746 357 D CB 0.627 41.572 40.800 0.242 0.000 1.278 357 D HN 0.661 nan 8.370 nan 0.000 0.544 358 G N 0.109 108.971 108.800 0.104 0.000 2.574 358 G HA2 -0.368 3.594 3.960 0.003 0.000 0.286 358 G HA3 -0.368 3.594 3.960 0.003 0.000 0.286 358 G C 1.414 176.349 174.900 0.057 0.000 1.212 358 G CA 1.034 46.176 45.100 0.070 0.000 0.979 358 G HN 1.020 nan 8.290 nan 0.000 0.557 359 V N -1.374 118.569 119.914 0.048 0.000 2.515 359 V HA 0.052 4.173 4.120 0.003 0.000 0.250 359 V C 1.707 177.832 176.094 0.052 0.000 1.058 359 V CA 2.716 65.034 62.300 0.031 0.000 1.064 359 V CB -0.637 31.205 31.823 0.032 0.000 0.675 359 V HN 0.852 nan 8.190 nan 0.000 0.461 360 N N 1.155 119.920 118.700 0.107 0.000 3.111 360 N HA 0.092 4.833 4.740 0.003 0.000 0.302 360 N C -0.330 175.346 175.510 0.277 0.000 1.317 360 N CA 0.220 53.390 53.050 0.200 0.000 1.151 360 N CB -0.740 37.841 38.487 0.157 0.000 1.456 360 N HN 0.581 nan 8.380 nan 0.000 0.547 361 T N 0.722 115.369 114.554 0.155 0.000 2.758 361 T HA 0.330 4.682 4.350 0.003 0.000 0.285 361 T C -1.006 173.731 174.700 0.062 0.000 0.981 361 T CA -0.269 61.932 62.100 0.169 0.000 0.965 361 T CB 0.364 69.272 68.868 0.067 0.000 0.927 361 T HN 0.210 nan 8.240 nan 0.000 0.448 362 W N 3.413 124.805 121.300 0.154 0.000 2.702 362 W HA 0.683 5.344 4.660 0.003 0.000 0.331 362 W C -0.744 175.768 176.519 -0.011 0.000 1.049 362 W CA -0.851 56.593 57.345 0.166 0.000 1.230 362 W CB 1.021 30.754 29.460 0.455 0.000 1.408 362 W HN 0.354 nan 8.180 nan 0.000 0.492 363 L N 2.383 123.624 121.223 0.031 0.000 2.322 363 L HA 0.977 5.318 4.340 0.003 0.000 0.269 363 L C 0.560 177.182 176.870 -0.412 0.000 1.012 363 L CA -1.204 53.490 54.840 -0.243 0.000 0.815 363 L CB 1.515 43.447 42.059 -0.212 0.000 1.295 363 L HN 0.556 nan 8.230 nan 0.000 0.438 364 G N 0.849 109.259 108.800 -0.650 0.000 2.482 364 G HA2 0.827 4.788 3.960 0.003 0.000 0.317 364 G HA3 0.827 4.788 3.960 0.003 0.000 0.317 364 G C -1.355 173.193 174.900 -0.587 0.000 1.241 364 G CA -0.567 44.114 45.100 -0.698 0.000 0.967 364 G HN 0.756 nan 8.290 nan 0.000 0.482 365 R N -0.739 119.234 120.500 -0.879 0.000 2.664 365 R HA 0.576 4.917 4.340 0.003 0.000 0.260 365 R C -0.301 175.622 176.300 -0.628 0.000 1.062 365 R CA -0.882 54.898 56.100 -0.534 0.000 0.902 365 R CB 0.399 30.515 30.300 -0.307 0.000 1.258 365 R HN 0.684 nan 8.270 nan 0.000 0.465 366 T N -0.473 113.976 114.554 -0.176 0.000 2.900 366 T HA 0.225 4.577 4.350 0.003 0.000 0.307 366 T C 1.331 176.001 174.700 -0.050 0.000 1.065 366 T CA -0.575 61.546 62.100 0.034 0.000 1.105 366 T CB 0.537 69.494 68.868 0.149 0.000 0.979 366 T HN 0.588 nan 8.240 nan 0.000 0.544 367 I N 0.866 121.438 120.570 0.003 0.000 2.406 367 I HA -0.029 4.142 4.170 0.003 0.000 0.249 367 I C 1.994 178.115 176.117 0.006 0.000 1.122 367 I CA 0.497 61.789 61.300 -0.014 0.000 1.431 367 I CB -0.272 37.733 38.000 0.009 0.000 1.087 367 I HN 0.732 nan 8.210 nan 0.000 0.424 368 S N 1.174 116.899 115.700 0.041 0.000 2.585 368 S HA 0.132 4.603 4.470 0.003 0.000 0.273 368 S C 0.950 175.576 174.600 0.044 0.000 1.339 368 S CA -0.482 57.747 58.200 0.048 0.000 1.028 368 S CB 0.871 64.122 63.200 0.084 0.000 0.906 368 S HN 0.346 nan 8.310 nan 0.000 0.528 369 I N 0.853 121.445 120.570 0.037 0.000 4.057 369 I HA 0.426 4.597 4.170 0.003 0.000 0.334 369 I C 1.334 177.479 176.117 0.046 0.000 1.308 369 I CA 0.199 61.518 61.300 0.033 0.000 1.125 369 I CB -0.120 37.891 38.000 0.019 0.000 1.034 369 I HN 0.544 nan 8.210 nan 0.000 0.401 370 A N 1.237 124.092 122.820 0.057 0.000 1.942 370 A HA 0.346 4.668 4.320 0.003 0.000 0.209 370 A C 1.363 178.995 177.584 0.080 0.000 1.214 370 A CA 1.007 53.081 52.037 0.061 0.000 0.686 370 A CB -0.286 18.749 19.000 0.058 0.000 0.871 370 A HN 0.573 nan 8.150 nan 0.000 0.460 371 S N -1.499 114.270 115.700 0.115 0.000 2.851 371 S HA 0.606 5.078 4.470 0.003 0.000 0.317 371 S C -0.534 174.175 174.600 0.183 0.000 1.144 371 S CA -0.865 57.420 58.200 0.142 0.000 0.862 371 S CB 0.776 64.089 63.200 0.188 0.000 1.259 371 S HN 0.228 nan 8.310 nan 0.000 0.564 372 R N 1.658 122.282 120.500 0.206 0.000 3.235 372 R HA 0.450 4.791 4.340 0.003 0.000 0.232 372 R C -0.457 176.081 176.300 0.396 0.000 1.475 372 R CA -0.100 56.150 56.100 0.249 0.000 1.405 372 R CB 0.190 30.605 30.300 0.191 0.000 1.266 372 R HN 0.720 nan 8.270 nan 0.000 0.650 373 S N -0.278 115.635 115.700 0.354 0.000 2.540 373 S HA 0.749 5.220 4.470 0.003 0.000 0.275 373 S C 0.021 174.734 174.600 0.188 0.000 1.123 373 S CA -0.374 58.018 58.200 0.321 0.000 0.907 373 S CB 2.165 65.491 63.200 0.211 0.000 1.081 373 S HN 0.667 nan 8.310 nan 0.000 0.476 374 G N 0.944 109.839 108.800 0.159 0.000 2.797 374 G HA2 0.019 3.981 3.960 0.003 0.000 0.686 374 G HA3 0.019 3.981 3.960 0.003 0.000 0.686 374 G C -1.169 173.880 174.900 0.248 0.000 1.452 374 G CA -0.227 44.963 45.100 0.149 0.000 0.986 374 G HN 1.623 nan 8.290 nan 0.000 0.595 375 Y N 1.226 121.583 120.300 0.096 0.000 2.479 375 Y HA 0.592 5.143 4.550 0.003 0.000 0.338 375 Y C -0.014 175.936 175.900 0.082 0.000 1.055 375 Y CA -0.292 57.864 58.100 0.093 0.000 1.023 375 Y CB 1.656 40.197 38.460 0.135 0.000 1.287 375 Y HN 1.007 nan 8.280 nan 0.000 0.447 376 E N 4.688 124.684 120.200 -0.340 0.000 2.416 376 E HA 0.632 4.983 4.350 0.003 0.000 0.273 376 E C -1.670 174.762 176.600 -0.280 0.000 0.935 376 E CA -1.328 54.983 56.400 -0.149 0.000 0.784 376 E CB 2.524 32.170 29.700 -0.090 0.000 1.301 376 E HN 0.361 nan 8.360 nan 0.000 0.454 377 M N 1.834 121.397 119.600 -0.063 0.000 2.393 377 M HA 0.484 4.966 4.480 0.003 0.000 0.316 377 M C -1.205 175.211 176.300 0.193 0.000 1.087 377 M CA -0.699 54.586 55.300 -0.026 0.000 0.937 377 M CB 1.262 33.789 32.600 -0.122 0.000 1.668 377 M HN 0.605 nan 8.290 nan 0.000 0.438 378 L N 2.201 123.495 121.223 0.119 0.000 2.438 378 L HA 0.480 4.822 4.340 0.003 0.000 0.270 378 L C -0.024 176.634 176.870 -0.352 0.000 0.972 378 L CA -0.631 54.176 54.840 -0.054 0.000 0.831 378 L CB 2.472 44.460 42.059 -0.117 0.000 1.273 378 L HN 0.624 nan 8.230 nan 0.000 0.405 379 K N 3.019 122.884 120.400 -0.893 0.000 2.315 379 K HA 0.361 4.682 4.320 0.003 0.000 0.291 379 K C -1.080 175.163 176.600 -0.595 0.000 1.074 379 K CA -0.255 55.213 56.287 -1.365 0.000 0.936 379 K CB 0.585 32.084 32.500 -1.667 0.000 1.049 379 K HN 0.379 nan 8.250 nan 0.000 0.471 380 V N 7.880 127.543 119.914 -0.418 0.000 2.266 380 V HA 0.217 4.338 4.120 0.003 0.000 0.271 380 V C -2.263 173.726 176.094 -0.174 0.000 1.032 380 V CA -2.184 59.976 62.300 -0.234 0.000 0.806 380 V CB 0.856 32.577 31.823 -0.170 0.000 1.052 380 V HN 0.780 nan 8.190 nan 0.000 0.449 381 P HA 0.076 nan 4.420 nan 0.000 0.262 381 P C 0.644 177.914 177.300 -0.050 0.000 1.182 381 P CA 0.561 63.610 63.100 -0.085 0.000 0.761 381 P CB 0.163 31.822 31.700 -0.068 0.000 0.795 382 N N 1.459 120.148 118.700 -0.018 0.000 2.708 382 N HA -0.282 4.460 4.740 0.003 0.000 0.251 382 N C 1.125 176.629 175.510 -0.010 0.000 1.123 382 N CA 1.006 54.055 53.050 -0.002 0.000 0.739 382 N CB -1.331 37.154 38.487 -0.003 0.000 1.113 382 N HN 0.519 nan 8.380 nan 0.000 0.561 383 A N 0.788 123.593 122.820 -0.025 0.000 1.971 383 A HA -0.202 4.120 4.320 0.003 0.000 0.222 383 A C 2.173 179.751 177.584 -0.010 0.000 1.182 383 A CA 1.666 53.683 52.037 -0.033 0.000 0.649 383 A CB -0.359 18.610 19.000 -0.050 0.000 0.818 383 A HN 0.414 nan 8.150 nan 0.000 0.458 384 L N -0.035 121.194 121.223 0.011 0.000 2.131 384 L HA -0.137 4.205 4.340 0.003 0.000 0.210 384 L C 2.066 178.951 176.870 0.025 0.000 1.092 384 L CA 2.824 57.680 54.840 0.026 0.000 0.759 384 L CB -0.972 41.112 42.059 0.042 0.000 0.903 384 L HN 0.676 nan 8.230 nan 0.000 0.435 385 T N -5.352 109.211 114.554 0.016 0.000 2.954 385 T HA 0.063 4.414 4.350 0.003 0.000 0.252 385 T C 0.697 175.400 174.700 0.005 0.000 0.983 385 T CA -0.311 61.797 62.100 0.014 0.000 0.941 385 T CB 0.171 69.048 68.868 0.016 0.000 1.141 385 T HN 0.107 nan 8.240 nan 0.000 0.500 386 D N 3.850 124.248 120.400 -0.005 0.000 2.453 386 D HA 0.071 4.713 4.640 0.003 0.000 0.223 386 D C 0.662 176.949 176.300 -0.022 0.000 1.183 386 D CA -0.298 53.693 54.000 -0.014 0.000 0.933 386 D CB 0.414 41.202 40.800 -0.021 0.000 1.038 386 D HN 0.362 nan 8.370 nan 0.000 0.513 387 D N 2.625 123.015 120.400 -0.017 0.000 2.400 387 D HA -0.157 4.485 4.640 0.003 0.000 0.242 387 D C 0.494 176.771 176.300 -0.039 0.000 1.077 387 D CA 0.550 54.535 54.000 -0.025 0.000 0.943 387 D CB 0.258 41.050 40.800 -0.013 0.000 0.882 387 D HN 0.320 nan 8.370 nan 0.000 0.529 388 K N -0.103 120.273 120.400 -0.040 0.000 2.517 388 K HA 0.040 4.362 4.320 0.003 0.000 0.210 388 K C 0.169 176.737 176.600 -0.054 0.000 1.166 388 K CA -0.085 56.175 56.287 -0.046 0.000 1.030 388 K CB 1.137 33.617 32.500 -0.034 0.000 0.974 388 K HN 0.143 nan 8.250 nan 0.000 0.585 389 S N 1.911 117.578 115.700 -0.056 0.000 2.558 389 S HA 0.117 4.588 4.470 0.003 0.000 0.293 389 S C 0.082 174.634 174.600 -0.079 0.000 1.292 389 S CA 0.034 58.196 58.200 -0.064 0.000 1.063 389 S CB 0.849 64.010 63.200 -0.064 0.000 0.831 389 S HN -0.050 nan 8.310 nan 0.000 0.499 390 K N 1.917 122.269 120.400 -0.080 0.000 2.400 390 K HA 0.562 4.884 4.320 0.003 0.000 0.246 390 K C -3.042 173.497 176.600 -0.102 0.000 0.995 390 K CA -2.425 53.810 56.287 -0.087 0.000 0.840 390 K CB 1.060 33.517 32.500 -0.070 0.000 1.293 390 K HN 0.329 nan 8.250 nan 0.000 0.445 391 P HA 0.040 nan 4.420 nan 0.000 0.265 391 P C 0.394 177.627 177.300 -0.112 0.000 1.193 391 P CA 0.256 63.276 63.100 -0.132 0.000 0.765 391 P CB 0.423 32.056 31.700 -0.112 0.000 0.823 392 T N -0.867 113.602 114.554 -0.142 0.000 3.010 392 T HA 0.212 4.563 4.350 0.003 0.000 0.257 392 T C 0.251 174.907 174.700 -0.073 0.000 1.020 392 T CA -0.085 61.958 62.100 -0.095 0.000 0.938 392 T CB 0.201 69.015 68.868 -0.090 0.000 1.049 392 T HN 0.502 nan 8.240 nan 0.000 0.522 393 Q N -1.064 118.666 119.800 -0.116 0.000 2.791 393 Q HA 0.518 4.860 4.340 0.003 0.000 0.280 393 Q C -1.823 174.154 176.000 -0.039 0.000 0.928 393 Q CA -0.620 55.172 55.803 -0.018 0.000 0.819 393 Q CB 1.284 30.071 28.738 0.083 0.000 1.552 393 Q HN 0.439 nan 8.270 nan 0.000 0.410 394 G N 0.865 109.776 108.800 0.186 0.000 2.606 394 G HA2 0.545 4.506 3.960 0.003 0.000 0.300 394 G HA3 0.545 4.506 3.960 0.003 0.000 0.300 394 G C -2.091 173.068 174.900 0.431 0.000 1.360 394 G CA -0.388 44.889 45.100 0.296 0.000 0.783 394 G HN 0.458 nan 8.290 nan 0.000 0.484 395 Q N -0.547 119.498 119.800 0.408 0.000 2.327 395 Q HA 0.512 4.854 4.340 0.003 0.000 0.265 395 Q C -1.248 174.915 176.000 0.271 0.000 0.993 395 Q CA -0.550 55.476 55.803 0.372 0.000 0.885 395 Q CB 1.945 30.986 28.738 0.505 0.000 1.379 395 Q HN 0.561 nan 8.270 nan 0.000 0.408 396 T N 4.886 119.589 114.554 0.247 0.000 2.794 396 T HA 0.267 4.619 4.350 0.003 0.000 0.296 396 T C 0.802 175.681 174.700 0.299 0.000 0.949 396 T CA -0.360 61.871 62.100 0.217 0.000 1.101 396 T CB 0.521 69.493 68.868 0.174 0.000 0.905 396 T HN 0.470 nan 8.240 nan 0.000 0.516 397 I N 2.421 123.188 120.570 0.329 0.000 2.947 397 I HA 0.189 4.360 4.170 0.003 0.000 0.263 397 I C 0.542 176.902 176.117 0.406 0.000 1.130 397 I CA 0.695 62.264 61.300 0.448 0.000 1.448 397 I CB 0.043 38.367 38.000 0.540 0.000 1.222 397 I HN 0.312 nan 8.210 nan 0.000 0.453 398 V N 2.644 122.750 119.914 0.321 0.000 2.638 398 V HA 0.373 4.494 4.120 0.003 0.000 0.306 398 V C 0.113 176.294 176.094 0.146 0.000 1.052 398 V CA -0.789 61.648 62.300 0.227 0.000 0.885 398 V CB 2.766 34.741 31.823 0.253 0.000 0.999 398 V HN 0.036 nan 8.190 nan 0.000 0.424 399 L N 2.650 123.912 121.223 0.065 0.000 2.482 399 L HA 0.146 4.488 4.340 0.003 0.000 0.273 399 L C 1.705 178.576 176.870 0.003 0.000 1.228 399 L CA 0.023 54.877 54.840 0.023 0.000 0.827 399 L CB 0.235 42.280 42.059 -0.024 0.000 1.099 399 L HN 0.799 nan 8.230 nan 0.000 0.494 400 N N 0.176 118.870 118.700 -0.011 0.000 2.519 400 N HA -0.133 4.609 4.740 0.003 0.000 0.186 400 N C 1.127 176.570 175.510 -0.112 0.000 1.062 400 N CA 1.299 54.330 53.050 -0.031 0.000 0.910 400 N CB 0.104 38.579 38.487 -0.020 0.000 0.958 400 N HN 0.745 nan 8.380 nan 0.000 0.445 401 T N -3.984 110.481 114.554 -0.149 0.000 3.176 401 T HA 0.264 4.616 4.350 0.003 0.000 0.263 401 T C -0.304 174.172 174.700 -0.374 0.000 1.021 401 T CA -0.599 61.349 62.100 -0.254 0.000 0.905 401 T CB 0.160 68.921 68.868 -0.179 0.000 1.057 401 T HN -0.101 nan 8.240 nan 0.000 0.558 402 D N 0.399 120.610 120.400 -0.315 0.000 2.527 402 D HA 0.278 4.920 4.640 0.003 0.000 0.233 402 D C -0.858 175.315 176.300 -0.212 0.000 1.063 402 D CA -0.633 53.182 54.000 -0.308 0.000 0.880 402 D CB 1.524 42.265 40.800 -0.098 0.000 1.457 402 D HN 0.374 nan 8.370 nan 0.000 0.475 403 W N 1.415 122.750 121.300 0.058 0.000 2.238 403 W HA 0.222 4.884 4.660 0.002 0.000 0.321 403 W C 1.361 177.936 176.519 0.093 0.000 1.293 403 W CA -0.296 57.089 57.345 0.067 0.000 1.204 403 W CB 0.835 30.324 29.460 0.047 0.000 1.167 403 W HN 0.287 nan 8.180 nan 0.000 0.553 404 S N 2.078 118.026 115.700 0.414 0.000 3.206 404 S HA 0.978 5.450 4.470 0.003 0.000 0.261 404 S C 0.203 174.955 174.600 0.253 0.000 1.020 404 S CA -0.062 58.312 58.200 0.290 0.000 1.078 404 S CB 1.567 64.957 63.200 0.316 0.000 1.301 404 S HN 0.863 nan 8.310 nan 0.000 0.677 405 G N -0.470 108.475 108.800 0.242 0.000 2.520 405 G HA2 0.239 4.200 3.960 0.003 0.000 0.067 405 G HA3 0.239 4.200 3.960 0.003 0.000 0.067 405 G C -1.652 173.474 174.900 0.377 0.000 0.977 405 G CA -0.581 44.682 45.100 0.272 0.000 1.152 405 G HN 0.585 nan 8.290 nan 0.000 0.479 406 Y N 2.142 122.517 120.300 0.126 0.000 2.397 406 Y HA 0.545 5.096 4.550 0.002 0.000 0.335 406 Y C 0.912 176.850 175.900 0.064 0.000 1.213 406 Y CA -0.504 57.682 58.100 0.144 0.000 1.391 406 Y CB 1.276 39.864 38.460 0.213 0.000 1.293 406 Y HN 0.597 nan 8.280 nan 0.000 0.557 407 S N 0.746 116.470 115.700 0.040 0.000 2.619 407 S HA 0.856 5.328 4.470 0.003 0.000 0.280 407 S C -0.371 173.944 174.600 -0.475 0.000 1.150 407 S CA -0.718 57.294 58.200 -0.313 0.000 0.978 407 S CB 1.691 64.861 63.200 -0.050 0.000 1.041 407 S HN 0.929 nan 8.310 nan 0.000 0.485 408 G N 0.967 108.903 108.800 -1.439 0.000 2.642 408 G HA2 0.713 4.674 3.960 0.003 0.000 0.293 408 G HA3 0.713 4.674 3.960 0.003 0.000 0.293 408 G C -0.800 173.752 174.900 -0.580 0.000 1.341 408 G CA -0.832 43.847 45.100 -0.701 0.000 0.916 408 G HN 1.100 nan 8.290 nan 0.000 0.474 409 S N -0.805 114.823 115.700 -0.120 0.000 2.565 409 S HA 0.876 5.348 4.470 0.003 0.000 0.290 409 S C -0.680 174.123 174.600 0.339 0.000 1.150 409 S CA -0.664 57.542 58.200 0.009 0.000 1.058 409 S CB 1.282 64.468 63.200 -0.023 0.000 1.032 409 S HN 1.507 nan 8.310 nan 0.000 0.510 410 F N -1.138 118.893 119.950 0.134 0.000 2.668 410 F HA 0.817 5.346 4.527 0.002 0.000 0.309 410 F C -1.425 174.360 175.800 -0.024 0.000 1.117 410 F CA -1.419 56.654 58.000 0.122 0.000 0.951 410 F CB 1.424 40.505 39.000 0.136 0.000 1.323 410 F HN 0.554 nan 8.300 nan 0.000 0.451 411 M N 1.887 121.337 119.600 -0.249 0.000 2.421 411 M HA 0.214 4.696 4.480 0.003 0.000 0.287 411 M C -1.825 174.158 176.300 -0.527 0.000 1.183 411 M CA -0.526 54.390 55.300 -0.640 0.000 0.916 411 M CB 2.260 34.298 32.600 -0.937 0.000 1.701 411 M HN 0.761 nan 8.290 nan 0.000 0.470 412 D N 1.701 121.933 120.400 -0.279 0.000 2.470 412 D HA 0.129 4.771 4.640 0.003 0.000 0.226 412 D C 0.302 176.552 176.300 -0.083 0.000 1.196 412 D CA 0.260 54.280 54.000 0.033 0.000 0.979 412 D CB 0.091 40.968 40.800 0.127 0.000 1.059 412 D HN 0.362 nan 8.370 nan 0.000 0.515 413 Y N 0.981 121.196 120.300 -0.141 0.000 2.651 413 Y HA -0.068 4.483 4.550 0.002 0.000 0.296 413 Y C 1.361 176.918 175.900 -0.572 0.000 1.150 413 Y CA 0.504 58.231 58.100 -0.622 0.000 1.348 413 Y CB 0.007 37.737 38.460 -1.217 0.000 0.983 413 Y HN 0.574 nan 8.280 nan 0.000 0.555 414 W N -0.530 120.890 121.300 0.200 0.000 3.132 414 W HA 0.537 5.198 4.660 0.002 0.000 0.364 414 W C 0.719 177.309 176.519 0.119 0.000 1.129 414 W CA -0.301 57.135 57.345 0.152 0.000 1.815 414 W CB -0.298 29.213 29.460 0.086 0.000 1.099 414 W HN -0.146 nan 8.180 nan 0.000 0.605 415 A N 2.048 125.012 122.820 0.241 0.000 2.346 415 A HA 0.192 4.513 4.320 0.003 0.000 0.252 415 A C 0.789 178.449 177.584 0.127 0.000 1.089 415 A CA -0.030 52.107 52.037 0.168 0.000 0.797 415 A CB 0.319 19.390 19.000 0.118 0.000 1.047 415 A HN 0.193 nan 8.150 nan 0.000 0.494 416 E N 0.474 120.729 120.200 0.093 0.000 2.349 416 E HA 0.550 4.901 4.350 0.003 0.000 0.265 416 E C 0.236 176.857 176.600 0.034 0.000 1.064 416 E CA 0.235 56.673 56.400 0.062 0.000 0.886 416 E CB 0.791 30.522 29.700 0.051 0.000 1.036 416 E HN 1.937 nan 8.360 nan 0.000 0.413 417 G N 1.521 110.330 108.800 0.014 0.000 2.355 417 G HA2 -0.152 3.810 3.960 0.003 0.000 0.619 417 G HA3 -0.152 3.810 3.960 0.003 0.000 0.619 417 G C 0.024 174.899 174.900 -0.042 0.000 1.337 417 G CA -0.032 45.060 45.100 -0.014 0.000 0.993 417 G HN 0.577 nan 8.290 nan 0.000 0.599 418 E N -0.867 119.295 120.200 -0.062 0.000 2.474 418 E HA 0.185 4.536 4.350 0.003 0.000 0.194 418 E C 0.973 177.481 176.600 -0.154 0.000 1.041 418 E CA 1.312 57.658 56.400 -0.091 0.000 0.874 418 E CB -0.401 29.259 29.700 -0.066 0.000 0.914 418 E HN 1.295 nan 8.360 nan 0.000 0.498 419 c N -1.165 117.339 118.600 -0.160 0.000 3.318 419 c HA 0.686 5.258 4.570 0.003 0.000 0.329 419 c C -0.945 173.046 174.090 -0.165 0.000 1.449 419 c CA -1.270 54.926 56.329 -0.222 0.000 1.397 419 c CB 0.235 42.667 42.510 -0.130 0.000 1.810 419 c HN 0.100 nan 8.230 nan 0.000 0.449 420 Y N 0.807 121.074 120.300 -0.055 0.000 2.434 420 Y HA 0.524 5.076 4.550 0.002 0.000 0.341 420 Y C 0.967 176.753 175.900 -0.189 0.000 0.965 420 Y CA -0.534 57.502 58.100 -0.107 0.000 1.205 420 Y CB 0.337 38.774 38.460 -0.038 0.000 1.121 420 Y HN 0.631 nan 8.280 nan 0.000 0.507 421 R N 2.632 123.091 120.500 -0.069 0.000 2.404 421 R HA 0.404 4.746 4.340 0.003 0.000 0.315 421 R C -0.127 175.965 176.300 -0.347 0.000 1.032 421 R CA -0.182 55.790 56.100 -0.212 0.000 0.992 421 R CB 0.217 30.410 30.300 -0.178 0.000 0.959 421 R HN 0.812 nan 8.270 nan 0.000 0.428 422 A N 4.603 127.142 122.820 -0.469 0.000 2.450 422 A HA 0.286 4.607 4.320 0.003 0.000 0.255 422 A C -0.274 177.019 177.584 -0.486 0.000 1.096 422 A CA -0.398 51.232 52.037 -0.677 0.000 0.778 422 A CB 0.259 18.490 19.000 -1.282 0.000 1.031 422 A HN 0.855 nan 8.150 nan 0.000 0.494 423 c N 0.912 119.202 118.600 -0.517 0.000 2.913 423 c HA 0.971 5.543 4.570 0.003 0.000 0.322 423 c C -0.531 173.308 174.090 -0.418 0.000 1.292 423 c CA -0.509 55.421 56.329 -0.665 0.000 1.649 423 c CB 1.112 42.649 42.510 -1.622 0.000 2.139 423 c HN 1.024 nan 8.230 nan 0.000 0.475 424 F N -0.481 119.177 119.950 -0.487 0.000 2.773 424 F HA 0.746 5.274 4.527 0.003 0.000 0.314 424 F C -1.481 174.248 175.800 -0.118 0.000 1.160 424 F CA -1.223 56.469 58.000 -0.513 0.000 0.920 424 F CB 0.825 39.051 39.000 -1.290 0.000 1.323 424 F HN 0.713 nan 8.300 nan 0.000 0.457 425 Y N -0.136 120.167 120.300 0.005 0.000 2.576 425 Y HA 0.898 5.449 4.550 0.002 0.000 0.346 425 Y C -2.017 173.880 175.900 -0.004 0.000 1.018 425 Y CA -1.984 56.066 58.100 -0.082 0.000 1.050 425 Y CB 1.552 39.944 38.460 -0.114 0.000 1.280 425 Y HN 0.623 nan 8.280 nan 0.000 0.474 426 V N 2.000 121.958 119.914 0.073 0.000 2.656 426 V HA 0.341 4.462 4.120 0.003 0.000 0.307 426 V C -0.767 175.403 176.094 0.127 0.000 1.051 426 V CA -0.999 61.269 62.300 -0.053 0.000 0.893 426 V CB 1.737 33.429 31.823 -0.217 0.000 0.999 426 V HN 0.884 nan 8.190 nan 0.000 0.426 427 E N 3.632 123.935 120.200 0.172 0.000 2.146 427 E HA 0.364 4.715 4.350 0.003 0.000 0.282 427 E C -1.452 175.231 176.600 0.138 0.000 0.989 427 E CA -0.780 55.724 56.400 0.172 0.000 0.799 427 E CB 1.220 31.052 29.700 0.220 0.000 1.088 427 E HN 0.437 nan 8.360 nan 0.000 0.397 428 L N 6.977 128.278 121.223 0.131 0.000 2.397 428 L HA 0.320 4.661 4.340 0.003 0.000 0.263 428 L C -0.042 176.925 176.870 0.162 0.000 1.136 428 L CA -0.177 54.764 54.840 0.169 0.000 1.019 428 L CB -0.060 42.102 42.059 0.171 0.000 1.352 428 L HN 0.584 nan 8.230 nan 0.000 0.420 429 I N 3.278 123.930 120.570 0.136 0.000 2.648 429 I HA 0.126 4.298 4.170 0.003 0.000 0.284 429 I C 0.569 176.719 176.117 0.055 0.000 1.153 429 I CA 0.011 61.350 61.300 0.065 0.000 1.426 429 I CB 0.163 38.150 38.000 -0.022 0.000 1.381 429 I HN 0.417 nan 8.210 nan 0.000 0.571 430 R N 3.796 124.341 120.500 0.076 0.000 2.854 430 R HA 0.748 5.089 4.340 0.003 0.000 0.271 430 R C 0.167 176.423 176.300 -0.074 0.000 0.994 430 R CA -0.270 55.868 56.100 0.063 0.000 0.945 430 R CB 1.518 31.983 30.300 0.275 0.000 1.194 430 R HN 0.911 nan 8.270 nan 0.000 0.476 431 G N 1.382 109.924 108.800 -0.430 0.000 2.499 431 G HA2 -0.250 3.711 3.960 0.003 0.000 0.232 431 G HA3 -0.250 3.711 3.960 0.003 0.000 0.232 431 G C -0.780 173.815 174.900 -0.509 0.000 1.251 431 G CA -0.597 44.035 45.100 -0.781 0.000 0.917 431 G HN 0.497 nan 8.290 nan 0.000 0.580 432 R N 1.577 121.824 120.500 -0.420 0.000 2.641 432 R HA 0.303 4.645 4.340 0.003 0.000 0.269 432 R C -1.093 175.051 176.300 -0.260 0.000 1.074 432 R CA -0.695 55.217 56.100 -0.314 0.000 1.133 432 R CB 0.989 31.151 30.300 -0.230 0.000 1.029 432 R HN 0.458 nan 8.270 nan 0.000 0.488 433 P HA -0.051 nan 4.420 nan 0.000 0.222 433 P C 0.333 177.454 177.300 -0.298 0.000 1.157 433 P CA 0.797 63.749 63.100 -0.247 0.000 0.816 433 P CB 0.337 31.926 31.700 -0.185 0.000 0.813 434 K N 1.168 121.320 120.400 -0.413 0.000 2.001 434 K HA -0.111 4.211 4.320 0.003 0.000 0.214 434 K C 0.936 177.339 176.600 -0.329 0.000 1.050 434 K CA 1.280 57.285 56.287 -0.470 0.000 0.934 434 K CB -0.793 31.071 32.500 -1.060 0.000 0.718 434 K HN 0.428 nan 8.250 nan 0.000 0.443 435 E N 2.154 122.121 120.200 -0.389 0.000 2.026 435 E HA 0.016 4.367 4.350 0.003 0.000 0.253 435 E C -0.434 175.945 176.600 -0.369 0.000 1.056 435 E CA -0.232 56.005 56.400 -0.271 0.000 0.927 435 E CB 0.352 29.918 29.700 -0.224 0.000 1.172 435 E HN 0.224 nan 8.360 nan 0.000 0.445 436 D N 1.543 121.749 120.400 -0.324 0.000 2.325 436 D HA -0.053 4.589 4.640 0.003 0.000 0.234 436 D C 0.707 176.718 176.300 -0.481 0.000 1.122 436 D CA -0.041 53.714 54.000 -0.410 0.000 0.850 436 D CB 0.166 40.759 40.800 -0.345 0.000 0.921 436 D HN 0.128 nan 8.370 nan 0.000 0.513 437 K N 0.155 120.321 120.400 -0.389 0.000 2.525 437 K HA 0.084 4.405 4.320 0.003 0.000 0.192 437 K C 0.601 176.942 176.600 -0.432 0.000 1.029 437 K CA 0.209 56.287 56.287 -0.349 0.000 1.029 437 K CB 0.472 32.859 32.500 -0.188 0.000 0.814 437 K HN 0.251 nan 8.250 nan 0.000 0.503 438 V N -3.967 115.594 119.914 -0.588 0.000 3.046 438 V HA 0.356 4.477 4.120 0.003 0.000 0.316 438 V C -0.261 175.390 176.094 -0.737 0.000 1.104 438 V CA -1.132 60.793 62.300 -0.624 0.000 1.006 438 V CB 1.157 32.385 31.823 -0.991 0.000 1.058 438 V HN 0.165 nan 8.190 nan 0.000 0.440 439 W N 0.748 121.914 121.300 -0.223 0.000 3.278 439 W HA 0.371 5.032 4.660 0.002 0.000 0.308 439 W C 0.693 177.201 176.519 -0.019 0.000 1.253 439 W CA -0.521 56.770 57.345 -0.091 0.000 1.759 439 W CB 0.295 29.764 29.460 0.016 0.000 1.093 439 W HN 0.794 nan 8.180 nan 0.000 0.648 440 W N -0.345 121.001 121.300 0.076 0.000 2.594 440 W HA 0.771 5.433 4.660 0.003 0.000 0.365 440 W C -0.824 175.658 176.519 -0.062 0.000 1.196 440 W CA -1.022 56.333 57.345 0.017 0.000 1.258 440 W CB 0.366 29.813 29.460 -0.022 0.000 1.405 440 W HN -0.517 nan 8.180 nan 0.000 0.640 441 T N 1.730 116.567 114.554 0.471 0.000 3.050 441 T HA 0.334 4.686 4.350 0.003 0.000 0.310 441 T C -0.860 174.034 174.700 0.323 0.000 0.978 441 T CA -0.168 62.108 62.100 0.294 0.000 1.013 441 T CB 1.554 70.469 68.868 0.079 0.000 1.000 441 T HN 0.512 nan 8.240 nan 0.000 0.447 442 S N 2.914 118.848 115.700 0.391 0.000 2.851 442 S HA 0.881 5.353 4.470 0.003 0.000 0.313 442 S C -1.378 173.289 174.600 0.112 0.000 1.163 442 S CA -0.752 57.520 58.200 0.120 0.000 0.850 442 S CB 1.372 64.485 63.200 -0.144 0.000 1.245 442 S HN 0.965 nan 8.310 nan 0.000 0.558 443 N N -0.843 117.883 118.700 0.045 0.000 2.927 443 N HA 0.556 5.298 4.740 0.003 0.000 0.248 443 N C -0.951 174.598 175.510 0.064 0.000 1.443 443 N CA -0.710 52.382 53.050 0.070 0.000 0.870 443 N CB 1.488 40.007 38.487 0.054 0.000 1.444 443 N HN 0.520 nan 8.380 nan 0.000 0.519 444 S N -0.313 115.443 115.700 0.093 0.000 2.721 444 S HA 0.745 5.216 4.470 0.003 0.000 0.296 444 S C -1.008 173.637 174.600 0.075 0.000 1.093 444 S CA -0.759 57.504 58.200 0.106 0.000 0.959 444 S CB 0.540 63.818 63.200 0.130 0.000 1.301 444 S HN 0.508 nan 8.310 nan 0.000 0.550 445 I N 0.625 121.230 120.570 0.059 0.000 2.775 445 I HA 0.541 4.712 4.170 0.003 0.000 0.295 445 I C -1.494 174.606 176.117 -0.028 0.000 1.287 445 I CA -0.771 60.481 61.300 -0.079 0.000 1.029 445 I CB 2.216 39.949 38.000 -0.445 0.000 1.282 445 I HN 0.440 nan 8.210 nan 0.000 0.426 446 V N 4.302 124.183 119.914 -0.054 0.000 2.760 446 V HA 0.713 4.835 4.120 0.003 0.000 0.309 446 V C -1.103 174.911 176.094 -0.133 0.000 1.077 446 V CA -0.047 62.215 62.300 -0.063 0.000 0.910 446 V CB 2.281 34.102 31.823 -0.003 0.000 1.008 446 V HN 0.777 nan 8.190 nan 0.000 0.424 447 S N 6.906 122.517 115.700 -0.148 0.000 2.541 447 S HA 0.888 5.360 4.470 0.003 0.000 0.280 447 S C -0.997 173.472 174.600 -0.219 0.000 1.112 447 S CA -0.621 57.513 58.200 -0.110 0.000 0.925 447 S CB 1.528 64.890 63.200 0.270 0.000 1.067 447 S HN 0.741 nan 8.310 nan 0.000 0.479 448 M N 2.491 121.775 119.600 -0.526 0.000 2.531 448 M HA 0.545 5.027 4.480 0.003 0.000 0.286 448 M C -1.431 174.551 176.300 -0.530 0.000 1.232 448 M CA -0.624 54.375 55.300 -0.501 0.000 0.877 448 M CB 2.271 34.540 32.600 -0.552 0.000 1.726 448 M HN 0.605 nan 8.290 nan 0.000 0.463 449 c N 0.255 118.525 118.600 -0.550 0.000 2.779 449 c HA 0.743 5.314 4.570 0.003 0.000 0.314 449 c C 0.336 174.123 174.090 -0.506 0.000 1.231 449 c CA -0.902 55.107 56.329 -0.532 0.000 1.652 449 c CB 2.089 44.221 42.510 -0.630 0.000 2.198 449 c HN 0.961 nan 8.230 nan 0.000 0.483 450 S N 1.126 116.523 115.700 -0.505 0.000 2.585 450 S HA 0.531 5.003 4.470 0.003 0.000 0.273 450 S C -0.290 174.050 174.600 -0.433 0.000 1.339 450 S CA -0.214 57.491 58.200 -0.824 0.000 1.028 450 S CB 1.087 63.568 63.200 -1.198 0.000 0.906 450 S HN 0.946 nan 8.310 nan 0.000 0.528 451 S N 0.143 115.582 115.700 -0.435 0.000 2.566 451 S HA 0.549 5.021 4.470 0.003 0.000 0.298 451 S C 0.860 175.242 174.600 -0.363 0.000 1.083 451 S CA -0.151 57.918 58.200 -0.219 0.000 0.978 451 S CB 1.384 64.544 63.200 -0.067 0.000 1.073 451 S HN 1.014 nan 8.310 nan 0.000 0.491 452 T N 0.083 114.474 114.554 -0.272 0.000 3.081 452 T HA 0.263 4.615 4.350 0.003 0.000 0.250 452 T C 0.410 174.908 174.700 -0.336 0.000 1.100 452 T CA 0.006 61.926 62.100 -0.300 0.000 1.038 452 T CB -0.114 68.642 68.868 -0.186 0.000 0.962 452 T HN 0.485 nan 8.240 nan 0.000 0.516 453 E N 0.900 120.938 120.200 -0.270 0.000 2.359 453 E HA 0.414 4.765 4.350 0.003 0.000 0.255 453 E C -1.067 175.325 176.600 -0.346 0.000 1.191 453 E CA -0.936 55.354 56.400 -0.182 0.000 0.952 453 E CB 0.416 30.082 29.700 -0.058 0.000 1.152 453 E HN 0.354 nan 8.360 nan 0.000 0.496 454 F N 1.002 120.960 119.950 0.014 0.000 2.363 454 F HA 0.283 4.812 4.527 0.003 0.000 0.366 454 F C -0.051 175.783 175.800 0.056 0.000 1.083 454 F CA -0.347 57.677 58.000 0.040 0.000 1.176 454 F CB 0.259 39.290 39.000 0.051 0.000 1.432 454 F HN -0.016 nan 8.300 nan 0.000 0.482 455 L N 1.742 123.058 121.223 0.155 0.000 2.418 455 L HA 0.562 4.904 4.340 0.003 0.000 0.265 455 L C 1.149 178.132 176.870 0.189 0.000 1.143 455 L CA -0.758 54.174 54.840 0.153 0.000 0.809 455 L CB 0.576 42.718 42.059 0.138 0.000 1.124 455 L HN 0.544 nan 8.230 nan 0.000 0.456 456 G N 1.058 109.951 108.800 0.156 0.000 2.636 456 G HA2 0.354 4.315 3.960 0.003 0.000 0.246 456 G HA3 0.354 4.315 3.960 0.003 0.000 0.246 456 G C -0.599 174.425 174.900 0.207 0.000 1.216 456 G CA -0.422 44.768 45.100 0.150 0.000 0.854 456 G HN 0.728 nan 8.290 nan 0.000 0.572 457 Q N -1.287 118.644 119.800 0.217 0.000 2.306 457 Q HA 0.687 5.028 4.340 0.003 0.000 0.269 457 Q C -1.599 174.597 176.000 0.327 0.000 1.053 457 Q CA -1.089 54.898 55.803 0.306 0.000 0.879 457 Q CB 2.470 31.392 28.738 0.307 0.000 1.344 457 Q HN 0.497 nan 8.270 nan 0.000 0.464 458 W N 1.696 123.065 121.300 0.115 0.000 3.213 458 W HA 0.268 4.929 4.660 0.002 0.000 0.318 458 W C -1.905 174.490 176.519 -0.207 0.000 1.248 458 W CA -0.905 56.366 57.345 -0.124 0.000 1.187 458 W CB 1.722 30.990 29.460 -0.321 0.000 1.403 458 W HN 0.847 nan 8.180 nan 0.000 0.556 459 D N 1.162 121.400 120.400 -0.271 0.000 2.210 459 D HA 0.252 4.893 4.640 0.003 0.000 0.249 459 D C -0.966 174.966 176.300 -0.614 0.000 1.062 459 D CA -0.230 53.630 54.000 -0.234 0.000 0.891 459 D CB 1.146 41.877 40.800 -0.115 0.000 1.186 459 D HN 0.322 nan 8.370 nan 0.000 0.432 460 W N 2.042 123.305 121.300 -0.062 0.000 2.351 460 W HA 0.339 5.001 4.660 0.003 0.000 0.320 460 W C -2.311 174.181 176.519 -0.045 0.000 0.947 460 W CA -1.810 55.482 57.345 -0.089 0.000 1.565 460 W CB 0.992 30.454 29.460 0.004 0.000 1.409 460 W HN 0.179 nan 8.180 nan 0.000 0.399 461 P HA 0.025 nan 4.420 nan 0.000 0.276 461 P C 0.800 178.163 177.300 0.105 0.000 1.252 461 P CA -0.119 63.009 63.100 0.046 0.000 0.802 461 P CB 1.326 32.999 31.700 -0.045 0.000 1.035 462 D N 0.500 120.975 120.400 0.126 0.000 2.097 462 D HA -0.108 4.533 4.640 0.003 0.000 0.195 462 D C 1.416 177.795 176.300 0.132 0.000 0.989 462 D CA 2.529 56.619 54.000 0.150 0.000 0.827 462 D CB -0.526 40.383 40.800 0.181 0.000 0.966 462 D HN 0.577 nan 8.370 nan 0.000 0.456 463 G N -0.682 108.181 108.800 0.105 0.000 2.259 463 G HA2 -0.145 3.817 3.960 0.003 0.000 0.217 463 G HA3 -0.145 3.817 3.960 0.003 0.000 0.217 463 G C 0.560 175.534 174.900 0.124 0.000 1.001 463 G CA 0.459 45.612 45.100 0.088 0.000 0.627 463 G HN 0.787 nan 8.290 nan 0.000 0.501 464 A N 0.200 123.129 122.820 0.182 0.000 2.366 464 A HA 0.644 4.966 4.320 0.003 0.000 0.250 464 A C 0.426 178.118 177.584 0.180 0.000 1.099 464 A CA 0.608 52.798 52.037 0.255 0.000 0.794 464 A CB 0.354 19.591 19.000 0.395 0.000 1.056 464 A HN 0.346 nan 8.150 nan 0.000 0.499 465 K N 1.527 122.023 120.400 0.159 0.000 2.572 465 K HA 0.271 4.593 4.320 0.003 0.000 0.244 465 K C 0.293 176.968 176.600 0.125 0.000 0.965 465 K CA -0.682 55.567 56.287 -0.064 0.000 0.943 465 K CB 1.009 33.125 32.500 -0.641 0.000 1.154 465 K HN 0.572 nan 8.250 nan 0.000 0.447 466 I N 2.123 122.817 120.570 0.206 0.000 2.381 466 I HA -0.290 3.881 4.170 0.003 0.000 0.255 466 I C 1.410 177.670 176.117 0.239 0.000 1.140 466 I CA 1.560 63.035 61.300 0.291 0.000 1.404 466 I CB -0.553 37.492 38.000 0.075 0.000 1.075 466 I HN 0.588 nan 8.210 nan 0.000 0.433 467 E N 0.450 120.684 120.200 0.057 0.000 2.070 467 E HA -0.232 4.120 4.350 0.003 0.000 0.197 467 E C 2.121 178.817 176.600 0.159 0.000 1.004 467 E CA 1.408 57.831 56.400 0.039 0.000 0.805 467 E CB -0.622 29.030 29.700 -0.081 0.000 0.744 467 E HN 0.445 nan 8.360 nan 0.000 0.451 468 Y N -0.852 119.489 120.300 0.069 0.000 2.384 468 Y HA -0.127 4.425 4.550 0.002 0.000 0.289 468 Y C 1.786 177.620 175.900 -0.109 0.000 1.152 468 Y CA 0.402 58.467 58.100 -0.060 0.000 1.258 468 Y CB -0.661 37.696 38.460 -0.173 0.000 0.979 468 Y HN 0.070 nan 8.280 nan 0.000 0.549 469 F N -1.354 118.764 119.950 0.280 0.000 2.710 469 F HA 0.037 4.566 4.527 0.002 0.000 0.298 469 F C 0.882 176.804 175.800 0.203 0.000 1.137 469 F CA -0.062 58.101 58.000 0.271 0.000 1.444 469 F CB -0.190 39.050 39.000 0.399 0.000 1.111 469 F HN -0.144 nan 8.300 nan 0.000 0.580 470 L N 0.000 121.393 121.223 0.284 0.000 2.949 470 L HA 0.000 4.342 4.340 0.003 0.000 0.249 470 L CA 0.000 54.951 54.840 0.185 0.000 0.813 470 L CB 0.000 42.129 42.059 0.117 0.000 0.961 470 L HN 0.000 nan 8.230 nan 0.000 0.502