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 2jcj_1_A DATA FIRST_RESID 82 DATA SEQUENCE KLKLSDWFNP FKRPEVVTMT KWKAPVVWEG TYNRAVLDNY YAKQKITVGL DATA SEQUENCE TVFAVGRYIE HYLEEFLTSA NKHFMVGHPV IFYIMVDDVS RMPLIELGPL DATA SEQUENCE RSFKVFKIKP EKRWQDISMM RMKTIGEHIV AHIQHEVDFL FCMDVDQVFQ DATA SEQUENCE DKFGVETLGE SVAQLQAWWY KADPNDFTYE RRKESAAYIP FGEGDFYYHA DATA SEQUENCE AIFGGTPTQV LNITQECFKG ILKDKKNDIE AQWHDESHLN KYFLLNKPTK DATA SEQUENCE ILSPEYCWDY HIGLPADIKL VKMSWQTKEY NVVR 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 82 K HA 0.000 nan 4.320 nan 0.000 0.191 82 K C 0.000 176.624 176.600 0.040 0.000 0.988 82 K CA 0.000 56.345 56.287 0.097 0.000 0.838 82 K CB 0.000 32.545 32.500 0.075 0.000 1.064 83 L N 3.999 125.201 121.223 -0.035 0.000 2.513 83 L HA 0.232 4.518 4.340 -0.090 0.000 0.272 83 L C -0.824 176.011 176.870 -0.059 0.000 1.187 83 L CA 1.096 55.799 54.840 -0.228 0.000 0.895 83 L CB 0.148 41.755 42.059 -0.755 0.000 1.147 83 L HN 0.512 nan 8.230 nan 0.000 0.483 84 K N 4.135 124.538 120.400 0.004 0.000 2.267 84 K HA 0.241 4.507 4.320 -0.090 0.000 0.246 84 K C 0.530 177.195 176.600 0.109 0.000 0.954 84 K CA -0.931 55.388 56.287 0.054 0.000 0.824 84 K CB 1.883 34.407 32.500 0.040 0.000 1.167 84 K HN 0.467 nan 8.250 nan 0.000 0.431 85 L N 2.086 123.362 121.223 0.088 0.000 2.042 85 L HA -0.218 4.068 4.340 -0.090 0.000 0.210 85 L C 2.019 178.797 176.870 -0.154 0.000 1.076 85 L CA 2.190 57.040 54.840 0.016 0.000 0.749 85 L CB -0.548 41.522 42.059 0.019 0.000 0.893 85 L HN 0.840 nan 8.230 nan 0.000 0.432 86 S N -2.185 113.487 115.700 -0.046 0.000 2.507 86 S HA -0.127 4.289 4.470 -0.090 0.000 0.235 86 S C 1.565 176.159 174.600 -0.010 0.000 0.988 86 S CA 0.847 59.022 58.200 -0.041 0.000 0.944 86 S CB -0.674 62.523 63.200 -0.004 0.000 0.762 86 S HN 0.498 nan 8.310 nan 0.000 0.526 87 D N 0.900 121.328 120.400 0.046 0.000 2.269 87 D HA -0.014 4.572 4.640 -0.090 0.000 0.208 87 D C 1.474 177.905 176.300 0.218 0.000 0.963 87 D CA 1.137 55.208 54.000 0.118 0.000 0.864 87 D CB -0.074 40.801 40.800 0.124 0.000 0.936 87 D HN 0.885 nan 8.370 nan 0.000 0.505 88 W N -1.664 119.685 121.300 0.081 0.000 2.396 88 W HA 0.240 4.850 4.660 -0.084 0.000 0.216 88 W C -0.477 176.180 176.519 0.230 0.000 0.949 88 W CA -0.442 56.980 57.345 0.129 0.000 1.168 88 W CB -0.075 29.450 29.460 0.108 0.000 0.829 88 W HN -0.285 nan 8.180 nan 0.000 0.663 89 F N 4.406 123.719 119.950 -1.061 0.000 2.391 89 F HA 0.450 4.923 4.527 -0.089 0.000 0.359 89 F C -0.428 175.126 175.800 -0.410 0.000 1.122 89 F CA -0.837 56.573 58.000 -0.984 0.000 1.120 89 F CB 0.652 38.732 39.000 -1.532 0.000 1.142 89 F HN -0.148 nan 8.300 nan 0.000 0.483 90 N N 8.268 126.529 118.700 -0.731 0.000 2.904 90 N HA 0.191 4.877 4.740 -0.090 0.000 0.257 90 N C -2.011 172.860 175.510 -1.066 0.000 1.363 90 N CA -1.337 51.292 53.050 -0.703 0.000 0.856 90 N CB 1.058 39.144 38.487 -0.668 0.000 1.166 90 N HN 0.372 nan 8.380 nan 0.000 0.499 91 P HA -0.215 nan 4.420 nan 0.000 0.218 91 P C 1.200 178.250 177.300 -0.416 0.000 1.148 91 P CA 1.184 63.819 63.100 -0.775 0.000 0.822 91 P CB -0.093 31.306 31.700 -0.502 0.000 0.784 92 F N 0.013 119.796 119.950 -0.280 0.000 2.408 92 F HA 0.029 4.502 4.527 -0.089 0.000 0.300 92 F C 1.745 177.444 175.800 -0.168 0.000 1.090 92 F CA 0.611 58.501 58.000 -0.184 0.000 1.427 92 F CB -1.333 37.578 39.000 -0.149 0.000 1.070 92 F HN -0.276 nan 8.300 nan 0.000 0.549 93 K N 0.735 120.645 120.400 -0.816 0.000 2.283 93 K HA 0.021 4.287 4.320 -0.090 0.000 0.202 93 K C 0.394 176.813 176.600 -0.301 0.000 1.048 93 K CA 0.649 56.607 56.287 -0.547 0.000 0.948 93 K CB -0.159 31.971 32.500 -0.616 0.000 0.742 93 K HN 0.259 nan 8.250 nan 0.000 0.458 94 R N 0.906 121.231 120.500 -0.292 0.000 2.564 94 R HA 0.162 4.448 4.340 -0.090 0.000 0.282 94 R C -2.024 174.130 176.300 -0.244 0.000 1.573 94 R CA -1.561 54.380 56.100 -0.264 0.000 1.588 94 R CB 0.754 30.871 30.300 -0.305 0.000 1.154 94 R HN -0.003 nan 8.270 nan 0.000 0.606 95 P HA -0.069 nan 4.420 nan 0.000 0.226 95 P C 0.254 177.482 177.300 -0.120 0.000 1.153 95 P CA 0.859 63.894 63.100 -0.109 0.000 0.777 95 P CB 0.625 32.291 31.700 -0.058 0.000 0.794 96 E N 0.237 120.339 120.200 -0.164 0.000 2.489 96 E HA 0.087 4.383 4.350 -0.090 0.000 0.193 96 E C 1.063 177.551 176.600 -0.188 0.000 1.057 96 E CA 0.053 56.367 56.400 -0.144 0.000 0.866 96 E CB 0.097 29.719 29.700 -0.129 0.000 0.916 96 E HN 0.295 nan 8.360 nan 0.000 0.500 97 V N -3.596 116.136 119.914 -0.303 0.000 3.158 97 V HA 0.505 4.571 4.120 -0.090 0.000 0.311 97 V C 0.168 176.172 176.094 -0.151 0.000 1.181 97 V CA -1.279 60.811 62.300 -0.349 0.000 1.054 97 V CB 1.867 33.011 31.823 -1.130 0.000 1.085 97 V HN -0.263 nan 8.190 nan 0.000 0.446 98 V N 2.027 122.005 119.914 0.105 0.000 2.439 98 V HA 0.305 4.371 4.120 -0.090 0.000 0.271 98 V C 1.470 177.766 176.094 0.336 0.000 1.040 98 V CA 0.861 63.311 62.300 0.250 0.000 1.002 98 V CB 0.471 32.542 31.823 0.413 0.000 1.000 98 V HN 1.192 nan 8.190 nan 0.000 0.477 99 T N 1.125 115.819 114.554 0.233 0.000 3.054 99 T HA 0.433 4.729 4.350 -0.090 0.000 0.255 99 T C 0.081 175.004 174.700 0.372 0.000 1.035 99 T CA -0.063 62.251 62.100 0.357 0.000 0.941 99 T CB 0.170 69.147 68.868 0.182 0.000 1.026 99 T HN 0.481 nan 8.240 nan 0.000 0.533 100 M N 2.348 122.076 119.600 0.213 0.000 2.365 100 M HA 0.414 4.840 4.480 -0.090 0.000 0.288 100 M C -0.859 175.438 176.300 -0.004 0.000 1.152 100 M CA -0.439 54.918 55.300 0.094 0.000 0.948 100 M CB 2.160 34.834 32.600 0.123 0.000 1.729 100 M HN 0.230 nan 8.290 nan 0.000 0.487 101 T N 0.213 114.631 114.554 -0.227 0.000 2.788 101 T HA 0.353 4.649 4.350 -0.090 0.000 0.280 101 T C 0.755 175.272 174.700 -0.305 0.000 0.984 101 T CA -0.320 61.525 62.100 -0.425 0.000 0.972 101 T CB 1.166 69.167 68.868 -1.444 0.000 1.039 101 T HN 0.817 nan 8.240 nan 0.000 0.530 102 K N 0.123 120.433 120.400 -0.150 0.000 2.103 102 K HA -0.069 4.197 4.320 -0.090 0.000 0.207 102 K C 1.597 178.312 176.600 0.191 0.000 1.048 102 K CA 1.751 58.101 56.287 0.105 0.000 0.930 102 K CB -0.615 32.042 32.500 0.261 0.000 0.716 102 K HN 0.904 nan 8.250 nan 0.000 0.444 103 W N 0.844 122.225 121.300 0.135 0.000 3.405 103 W HA 0.322 4.927 4.660 -0.092 0.000 0.300 103 W C -0.513 176.067 176.519 0.102 0.000 1.286 103 W CA -0.489 56.921 57.345 0.109 0.000 1.762 103 W CB 0.240 29.764 29.460 0.107 0.000 1.087 103 W HN -0.140 nan 8.180 nan 0.000 0.703 104 K N -0.738 119.631 120.400 -0.052 0.000 3.291 104 K HA -0.209 4.057 4.320 -0.090 0.000 0.290 104 K C 0.020 176.575 176.600 -0.076 0.000 1.235 104 K CA 1.260 57.526 56.287 -0.034 0.000 0.848 104 K CB -2.288 30.254 32.500 0.070 0.000 1.295 104 K HN 0.492 nan 8.250 nan 0.000 0.497 105 A N 1.663 124.317 122.820 -0.278 0.000 2.290 105 A HA 0.588 4.854 4.320 -0.090 0.000 0.310 105 A C -1.983 175.482 177.584 -0.198 0.000 1.202 105 A CA -1.319 50.623 52.037 -0.160 0.000 0.837 105 A CB 0.625 19.571 19.000 -0.091 0.000 1.139 105 A HN -0.024 nan 8.150 nan 0.000 0.509 106 P HA 0.229 nan 4.420 nan 0.000 0.275 106 P C -0.693 176.475 177.300 -0.220 0.000 1.228 106 P CA -0.028 62.842 63.100 -0.384 0.000 0.786 106 P CB 1.148 32.210 31.700 -1.063 0.000 0.927 107 V N 4.141 124.052 119.914 -0.005 0.000 2.328 107 V HA 0.108 4.174 4.120 -0.090 0.000 0.278 107 V C 0.496 176.732 176.094 0.237 0.000 1.021 107 V CA -0.730 61.602 62.300 0.053 0.000 0.838 107 V CB 1.528 33.460 31.823 0.181 0.000 0.999 107 V HN 0.266 nan 8.190 nan 0.000 0.447 108 V N 5.314 125.257 119.914 0.048 0.000 2.427 108 V HA 0.289 4.355 4.120 -0.090 0.000 0.268 108 V C -0.374 175.853 176.094 0.222 0.000 1.046 108 V CA -0.242 62.206 62.300 0.247 0.000 0.970 108 V CB 0.240 32.103 31.823 0.067 0.000 1.001 108 V HN 0.836 nan 8.190 nan 0.000 0.476 109 W N 1.953 123.467 121.300 0.356 0.000 2.719 109 W HA 0.571 5.179 4.660 -0.088 0.000 0.352 109 W C 0.247 176.950 176.519 0.306 0.000 1.085 109 W CA -0.999 56.502 57.345 0.260 0.000 1.187 109 W CB 0.879 30.410 29.460 0.117 0.000 1.417 109 W HN 0.433 nan 8.180 nan 0.000 0.557 110 E N 0.630 121.102 120.200 0.454 0.000 2.465 110 E HA 0.332 4.628 4.350 -0.090 0.000 0.260 110 E C 1.057 177.703 176.600 0.075 0.000 0.980 110 E CA 1.877 58.441 56.400 0.274 0.000 0.927 110 E CB 0.282 30.054 29.700 0.121 0.000 0.934 110 E HN 0.665 nan 8.360 nan 0.000 0.459 111 G N 2.994 111.693 108.800 -0.169 0.000 2.234 111 G HA2 -0.323 3.583 3.960 -0.090 0.000 0.235 111 G HA3 -0.323 3.583 3.960 -0.090 0.000 0.235 111 G C 0.923 175.659 174.900 -0.273 0.000 0.997 111 G CA 0.788 45.746 45.100 -0.237 0.000 0.623 111 G HN 0.877 nan 8.290 nan 0.000 0.514 112 T N -1.662 112.816 114.554 -0.128 0.000 3.086 112 T HA 0.515 4.811 4.350 -0.090 0.000 0.250 112 T C 0.633 175.348 174.700 0.026 0.000 1.074 112 T CA 0.867 62.858 62.100 -0.180 0.000 0.988 112 T CB -0.086 68.729 68.868 -0.087 0.000 0.988 112 T HN 1.368 nan 8.240 nan 0.000 0.530 113 Y N -0.377 120.030 120.300 0.178 0.000 2.446 113 Y HA 0.747 5.244 4.550 -0.088 0.000 0.345 113 Y C -0.641 175.413 175.900 0.257 0.000 0.984 113 Y CA -2.207 56.114 58.100 0.368 0.000 1.058 113 Y CB 1.039 39.811 38.460 0.520 0.000 1.220 113 Y HN -0.146 nan 8.280 nan 0.000 0.455 114 N N 3.705 122.678 118.700 0.454 0.000 2.817 114 N HA 0.165 4.851 4.740 -0.090 0.000 0.234 114 N C 0.686 176.431 175.510 0.392 0.000 1.066 114 N CA -0.242 52.987 53.050 0.298 0.000 0.926 114 N CB 0.545 39.179 38.487 0.244 0.000 1.176 114 N HN 1.010 nan 8.380 nan 0.000 0.506 115 R N 2.496 123.258 120.500 0.437 0.000 2.096 115 R HA -0.085 4.201 4.340 -0.090 0.000 0.235 115 R C 1.615 178.058 176.300 0.239 0.000 1.127 115 R CA 1.587 57.900 56.100 0.355 0.000 0.968 115 R CB 0.049 30.577 30.300 0.380 0.000 0.861 115 R HN 0.533 nan 8.270 nan 0.000 0.440 116 A N 0.373 123.312 122.820 0.199 0.000 1.873 116 A HA -0.159 4.106 4.320 -0.090 0.000 0.218 116 A C 2.251 179.931 177.584 0.160 0.000 1.193 116 A CA 1.860 53.989 52.037 0.155 0.000 0.629 116 A CB -0.810 18.261 19.000 0.118 0.000 0.826 116 A HN 0.224 nan 8.150 nan 0.000 0.447 117 V N 0.057 120.071 119.914 0.168 0.000 2.332 117 V HA -0.278 3.788 4.120 -0.090 0.000 0.248 117 V C 2.582 178.770 176.094 0.158 0.000 1.055 117 V CA 2.096 64.491 62.300 0.158 0.000 1.038 117 V CB -0.725 31.201 31.823 0.173 0.000 0.651 117 V HN 0.566 nan 8.190 nan 0.000 0.450 118 L N -0.666 120.652 121.223 0.158 0.000 2.093 118 L HA -0.135 4.151 4.340 -0.090 0.000 0.208 118 L C 2.396 179.430 176.870 0.274 0.000 1.085 118 L CA 1.365 56.278 54.840 0.121 0.000 0.755 118 L CB -0.734 41.354 42.059 0.048 0.000 0.904 118 L HN 0.315 nan 8.230 nan 0.000 0.435 119 D N 0.201 120.771 120.400 0.284 0.000 2.104 119 D HA -0.227 4.359 4.640 -0.090 0.000 0.194 119 D C 1.893 178.385 176.300 0.320 0.000 0.994 119 D CA 1.568 55.800 54.000 0.385 0.000 0.830 119 D CB -0.229 40.730 40.800 0.265 0.000 0.959 119 D HN 0.253 nan 8.370 nan 0.000 0.452 120 N N -0.520 118.305 118.700 0.208 0.000 2.166 120 N HA -0.218 4.468 4.740 -0.090 0.000 0.186 120 N C 1.839 177.438 175.510 0.149 0.000 1.019 120 N CA 0.979 54.121 53.050 0.153 0.000 0.856 120 N CB -0.348 38.213 38.487 0.122 0.000 0.993 120 N HN 0.197 nan 8.380 nan 0.000 0.426 121 Y N -0.141 120.165 120.300 0.011 0.000 2.114 121 Y HA -0.189 4.308 4.550 -0.088 0.000 0.284 121 Y C 1.603 177.443 175.900 -0.099 0.000 1.143 121 Y CA 1.801 59.840 58.100 -0.101 0.000 1.135 121 Y CB -0.716 37.589 38.460 -0.258 0.000 0.980 121 Y HN 0.183 nan 8.280 nan 0.000 0.499 122 Y N -0.447 119.852 120.300 -0.002 0.000 2.314 122 Y HA -0.084 4.414 4.550 -0.086 0.000 0.293 122 Y C 2.601 178.493 175.900 -0.012 0.000 1.129 122 Y CA 0.629 58.661 58.100 -0.113 0.000 1.201 122 Y CB -0.474 37.900 38.460 -0.144 0.000 0.999 122 Y HN 0.263 nan 8.280 nan 0.000 0.541 123 A N 0.515 123.504 122.820 0.282 0.000 1.933 123 A HA -0.210 4.056 4.320 -0.090 0.000 0.218 123 A C 2.027 179.657 177.584 0.076 0.000 1.175 123 A CA 1.656 53.822 52.037 0.216 0.000 0.628 123 A CB -0.440 18.651 19.000 0.152 0.000 0.814 123 A HN 0.376 nan 8.150 nan 0.000 0.444 124 K N -0.368 120.037 120.400 0.008 0.000 2.283 124 K HA -0.084 4.182 4.320 -0.090 0.000 0.202 124 K C 1.790 178.351 176.600 -0.064 0.000 1.048 124 K CA 1.193 57.457 56.287 -0.037 0.000 0.948 124 K CB -0.037 32.424 32.500 -0.065 0.000 0.742 124 K HN 0.577 nan 8.250 nan 0.000 0.458 125 Q N 0.426 120.173 119.800 -0.088 0.000 2.392 125 Q HA 0.062 4.348 4.340 -0.090 0.000 0.203 125 Q C -0.578 175.424 176.000 0.004 0.000 0.917 125 Q CA 0.135 55.897 55.803 -0.070 0.000 0.939 125 Q CB 0.462 29.136 28.738 -0.107 0.000 1.063 125 Q HN 0.141 nan 8.270 nan 0.000 0.516 126 K N 1.440 121.861 120.400 0.036 0.000 3.393 126 K HA -0.173 4.093 4.320 -0.090 0.000 0.272 126 K C -0.114 176.523 176.600 0.063 0.000 1.004 126 K CA 0.278 56.597 56.287 0.053 0.000 0.764 126 K CB -2.162 30.355 32.500 0.027 0.000 1.373 126 K HN 0.413 nan 8.250 nan 0.000 0.458 127 I N -2.640 117.986 120.570 0.094 0.000 2.713 127 I HA 0.415 4.531 4.170 -0.090 0.000 0.300 127 I C 0.242 176.395 176.117 0.060 0.000 1.009 127 I CA -0.315 61.032 61.300 0.079 0.000 1.305 127 I CB 1.633 39.699 38.000 0.109 0.000 1.430 127 I HN -0.028 nan 8.210 nan 0.000 0.546 128 T N 4.050 118.633 114.554 0.049 0.000 2.876 128 T HA 0.614 4.910 4.350 -0.090 0.000 0.289 128 T C -0.557 174.179 174.700 0.059 0.000 1.014 128 T CA -0.482 61.642 62.100 0.040 0.000 0.986 128 T CB 2.043 70.934 68.868 0.039 0.000 1.021 128 T HN 0.460 nan 8.240 nan 0.000 0.458 129 V N 1.709 121.650 119.914 0.045 0.000 2.604 129 V HA 0.826 4.892 4.120 -0.090 0.000 0.305 129 V C 0.545 176.729 176.094 0.150 0.000 1.043 129 V CA -0.725 61.643 62.300 0.113 0.000 0.888 129 V CB 1.978 33.824 31.823 0.039 0.000 0.995 129 V HN 1.048 nan 8.190 nan 0.000 0.429 130 G N 2.654 111.598 108.800 0.240 0.000 2.441 130 G HA2 0.718 4.624 3.960 -0.090 0.000 0.334 130 G HA3 0.718 4.624 3.960 -0.090 0.000 0.334 130 G C -1.681 173.414 174.900 0.324 0.000 1.161 130 G CA -0.573 44.674 45.100 0.244 0.000 0.935 130 G HN 0.626 nan 8.290 nan 0.000 0.488 131 L N 1.122 122.482 121.223 0.229 0.000 2.482 131 L HA 0.603 4.889 4.340 -0.090 0.000 0.269 131 L C 0.198 177.247 176.870 0.298 0.000 0.967 131 L CA -0.541 54.426 54.840 0.212 0.000 0.851 131 L CB 1.728 43.776 42.059 -0.019 0.000 1.242 131 L HN 0.730 nan 8.230 nan 0.000 0.404 132 T N 1.909 116.615 114.554 0.253 0.000 2.875 132 T HA 0.777 5.073 4.350 -0.090 0.000 0.284 132 T C -0.574 174.188 174.700 0.104 0.000 0.995 132 T CA -0.709 61.514 62.100 0.205 0.000 1.060 132 T CB 1.685 70.637 68.868 0.140 0.000 0.967 132 T HN 0.746 nan 8.240 nan 0.000 0.476 133 V N 3.547 123.474 119.914 0.021 0.000 2.777 133 V HA 0.662 4.728 4.120 -0.090 0.000 0.306 133 V C -1.984 174.065 176.094 -0.075 0.000 1.112 133 V CA -1.075 61.184 62.300 -0.069 0.000 0.917 133 V CB 1.621 33.231 31.823 -0.355 0.000 1.018 133 V HN 0.899 nan 8.190 nan 0.000 0.426 134 F N 4.530 124.376 119.950 -0.172 0.000 2.450 134 F HA 0.883 5.361 4.527 -0.082 0.000 0.332 134 F C 0.541 176.275 175.800 -0.111 0.000 1.093 134 F CA -0.357 57.574 58.000 -0.115 0.000 1.003 134 F CB 2.226 41.161 39.000 -0.107 0.000 1.151 134 F HN 0.689 nan 8.300 nan 0.000 0.474 135 A N 2.910 125.785 122.820 0.091 0.000 2.569 135 A HA 0.705 4.971 4.320 -0.090 0.000 0.282 135 A C -1.718 175.915 177.584 0.082 0.000 1.165 135 A CA -0.517 51.577 52.037 0.096 0.000 0.747 135 A CB 0.476 19.519 19.000 0.072 0.000 1.215 135 A HN 0.491 nan 8.150 nan 0.000 0.431 136 V N 2.049 121.989 119.914 0.045 0.000 2.555 136 V HA 0.856 4.922 4.120 -0.090 0.000 0.302 136 V C 1.015 177.141 176.094 0.054 0.000 1.038 136 V CA 0.633 62.952 62.300 0.032 0.000 0.887 136 V CB 0.956 32.781 31.823 0.002 0.000 0.991 136 V HN 2.212 nan 8.190 nan 0.000 0.434 137 G N 4.852 113.706 108.800 0.090 0.000 2.562 137 G HA2 -0.214 3.692 3.960 -0.090 0.000 0.250 137 G HA3 -0.214 3.692 3.960 -0.090 0.000 0.250 137 G C 0.586 175.607 174.900 0.201 0.000 1.269 137 G CA 0.227 45.406 45.100 0.132 0.000 0.919 137 G HN 0.632 nan 8.290 nan 0.000 0.574 138 R N -0.602 120.042 120.500 0.239 0.000 2.226 138 R HA -0.112 4.174 4.340 -0.090 0.000 0.246 138 R C 2.222 178.699 176.300 0.295 0.000 1.161 138 R CA 2.261 58.512 56.100 0.253 0.000 0.997 138 R CB -1.185 29.243 30.300 0.213 0.000 0.870 138 R HN 0.716 nan 8.270 nan 0.000 0.465 139 Y N 0.633 121.001 120.300 0.112 0.000 2.256 139 Y HA -0.186 4.309 4.550 -0.092 0.000 0.288 139 Y C 2.361 178.334 175.900 0.123 0.000 1.155 139 Y CA 0.828 59.035 58.100 0.179 0.000 1.203 139 Y CB -0.314 38.273 38.460 0.211 0.000 0.980 139 Y HN -0.039 nan 8.280 nan 0.000 0.530 140 I N 0.103 120.807 120.570 0.224 0.000 2.076 140 I HA -0.312 3.804 4.170 -0.090 0.000 0.237 140 I C 2.009 178.138 176.117 0.020 0.000 1.059 140 I CA 1.691 63.052 61.300 0.103 0.000 1.317 140 I CB -0.425 37.612 38.000 0.062 0.000 1.037 140 I HN 0.189 nan 8.210 nan 0.000 0.398 141 E N -0.033 120.146 120.200 -0.035 0.000 2.110 141 E HA -0.207 4.089 4.350 -0.090 0.000 0.193 141 E C 2.147 178.571 176.600 -0.293 0.000 0.988 141 E CA 1.148 57.451 56.400 -0.161 0.000 0.804 141 E CB -0.335 29.231 29.700 -0.224 0.000 0.745 141 E HN 0.531 nan 8.360 nan 0.000 0.458 142 H N -1.529 117.363 119.070 -0.295 0.000 2.372 142 H HA 0.001 4.503 4.556 -0.091 0.000 0.301 142 H C 0.967 175.932 175.328 -0.605 0.000 1.065 142 H CA 1.449 57.138 56.048 -0.597 0.000 1.364 142 H CB 0.253 29.367 29.762 -1.079 0.000 1.406 142 H HN 0.345 nan 8.280 nan 0.000 0.521 143 Y N -1.704 118.634 120.300 0.064 0.000 2.425 143 Y HA 0.055 4.550 4.550 -0.092 0.000 0.261 143 Y C 2.041 177.983 175.900 0.070 0.000 1.084 143 Y CA -0.289 57.842 58.100 0.052 0.000 1.248 143 Y CB 0.035 38.506 38.460 0.018 0.000 1.270 143 Y HN -0.082 nan 8.280 nan 0.000 0.524 144 L N 1.592 122.924 121.223 0.181 0.000 2.012 144 L HA -0.203 4.083 4.340 -0.090 0.000 0.210 144 L C 2.299 179.226 176.870 0.094 0.000 1.073 144 L CA 2.119 57.028 54.840 0.114 0.000 0.748 144 L CB -0.501 41.581 42.059 0.038 0.000 0.891 144 L HN 0.361 nan 8.230 nan 0.000 0.431 145 E N -0.734 119.491 120.200 0.042 0.000 2.051 145 E HA -0.254 4.042 4.350 -0.090 0.000 0.192 145 E C 2.046 178.663 176.600 0.029 0.000 0.991 145 E CA 1.538 57.939 56.400 0.002 0.000 0.799 145 E CB -0.140 29.548 29.700 -0.021 0.000 0.748 145 E HN 0.628 nan 8.360 nan 0.000 0.449 146 E N -0.342 119.906 120.200 0.080 0.000 2.077 146 E HA -0.194 4.102 4.350 -0.090 0.000 0.193 146 E C 1.889 178.560 176.600 0.118 0.000 0.989 146 E CA 1.042 57.501 56.400 0.098 0.000 0.800 146 E CB -0.228 29.555 29.700 0.138 0.000 0.746 146 E HN 0.298 nan 8.360 nan 0.000 0.452 147 F N 1.389 121.361 119.950 0.036 0.000 2.102 147 F HA -0.199 4.270 4.527 -0.098 0.000 0.298 147 F C 1.927 177.700 175.800 -0.045 0.000 1.105 147 F CA 1.359 59.380 58.000 0.034 0.000 1.239 147 F CB -0.090 38.909 39.000 -0.002 0.000 0.991 147 F HN -0.087 nan 8.300 nan 0.000 0.474 148 L N -0.753 120.435 121.223 -0.058 0.000 2.027 148 L HA -0.193 4.093 4.340 -0.090 0.000 0.206 148 L C 2.369 179.020 176.870 -0.366 0.000 1.074 148 L CA 1.703 56.323 54.840 -0.368 0.000 0.745 148 L CB -1.232 40.642 42.059 -0.309 0.000 0.898 148 L HN 0.106 nan 8.230 nan 0.000 0.433 149 T N -0.465 113.975 114.554 -0.190 0.000 2.720 149 T HA -0.176 4.120 4.350 -0.090 0.000 0.268 149 T C 2.124 176.735 174.700 -0.147 0.000 1.037 149 T CA 1.754 63.770 62.100 -0.140 0.000 1.144 149 T CB -0.211 68.616 68.868 -0.069 0.000 0.864 149 T HN 0.542 nan 8.240 nan 0.000 0.444 150 S N 1.769 117.406 115.700 -0.104 0.000 2.387 150 S HA 0.111 4.527 4.470 -0.090 0.000 0.226 150 S C 2.449 176.923 174.600 -0.211 0.000 1.026 150 S CA 0.774 58.970 58.200 -0.007 0.000 0.972 150 S CB -0.587 62.740 63.200 0.212 0.000 0.814 150 S HN 0.486 nan 8.310 nan 0.000 0.477 151 A N 2.951 125.468 122.820 -0.505 0.000 1.902 151 A HA -0.154 4.112 4.320 -0.090 0.000 0.217 151 A C 2.108 179.478 177.584 -0.357 0.000 1.181 151 A CA 1.942 53.395 52.037 -0.973 0.000 0.623 151 A CB -1.423 16.964 19.000 -1.023 0.000 0.818 151 A HN 0.644 nan 8.150 nan 0.000 0.443 152 N N -0.096 118.475 118.700 -0.215 0.000 2.094 152 N HA -0.226 4.460 4.740 -0.090 0.000 0.191 152 N C 1.692 177.152 175.510 -0.082 0.000 1.023 152 N CA 2.241 55.292 53.050 0.002 0.000 0.857 152 N CB -0.268 38.191 38.487 -0.048 0.000 1.013 152 N HN 0.581 nan 8.380 nan 0.000 0.426 153 K N -1.713 118.552 120.400 -0.225 0.000 2.167 153 K HA -0.068 4.198 4.320 -0.090 0.000 0.203 153 K C 0.945 177.291 176.600 -0.424 0.000 1.052 153 K CA 0.994 57.064 56.287 -0.361 0.000 0.956 153 K CB 0.039 32.217 32.500 -0.537 0.000 0.735 153 K HN 0.396 nan 8.250 nan 0.000 0.451 154 H N -1.776 117.230 119.070 -0.107 0.000 3.017 154 H HA 0.065 4.567 4.556 -0.089 0.000 0.255 154 H C -0.506 174.790 175.328 -0.054 0.000 0.990 154 H CA -0.304 55.713 56.048 -0.051 0.000 1.205 154 H CB 0.173 29.967 29.762 0.053 0.000 1.460 154 H HN 0.032 nan 8.280 nan 0.000 0.478 155 F N 3.676 123.427 119.950 -0.332 0.000 2.471 155 F HA 0.166 4.628 4.527 -0.108 0.000 0.365 155 F C 0.713 176.466 175.800 -0.078 0.000 1.095 155 F CA -0.664 57.158 58.000 -0.296 0.000 1.174 155 F CB 0.319 38.994 39.000 -0.541 0.000 1.105 155 F HN -0.003 nan 8.300 nan 0.000 0.535 156 M N 5.246 124.564 119.600 -0.470 0.000 2.206 156 M HA -0.191 4.235 4.480 -0.090 0.000 0.197 156 M C -0.474 175.788 176.300 -0.063 0.000 0.375 156 M CA 0.333 55.434 55.300 -0.333 0.000 0.410 156 M CB -2.853 29.381 32.600 -0.610 0.000 1.204 156 M HN 0.156 nan 8.290 nan 0.000 0.932 157 V N 0.369 120.276 119.914 -0.012 0.000 2.694 157 V HA 0.329 4.395 4.120 -0.090 0.000 0.306 157 V C 1.745 177.797 176.094 -0.069 0.000 1.054 157 V CA 1.626 63.916 62.300 -0.016 0.000 1.161 157 V CB 0.836 32.665 31.823 0.011 0.000 0.916 157 V HN 1.033 nan 8.190 nan 0.000 0.490 158 G N 3.251 111.965 108.800 -0.144 0.000 2.175 158 G HA2 -0.178 3.728 3.960 -0.090 0.000 0.244 158 G HA3 -0.178 3.728 3.960 -0.090 0.000 0.244 158 G C 0.040 174.615 174.900 -0.542 0.000 0.982 158 G CA 0.089 45.002 45.100 -0.312 0.000 0.641 158 G HN 0.798 nan 8.290 nan 0.000 0.527 159 H N -0.091 118.942 119.070 -0.062 0.000 2.768 159 H HA 0.403 4.901 4.556 -0.097 0.000 0.371 159 H C -2.707 172.571 175.328 -0.084 0.000 1.151 159 H CA -1.896 54.111 56.048 -0.068 0.000 1.165 159 H CB 2.009 31.712 29.762 -0.097 0.000 1.722 159 H HN -0.004 nan 8.280 nan 0.000 0.543 160 P HA 0.001 nan 4.420 nan 0.000 0.263 160 P C -0.590 176.683 177.300 -0.046 0.000 1.195 160 P CA 0.207 63.302 63.100 -0.009 0.000 0.762 160 P CB 0.556 32.260 31.700 0.007 0.000 0.799 161 V N 5.804 125.644 119.914 -0.123 0.000 2.709 161 V HA 0.428 4.494 4.120 -0.090 0.000 0.308 161 V C -0.026 175.840 176.094 -0.379 0.000 1.062 161 V CA -0.503 61.662 62.300 -0.224 0.000 0.901 161 V CB 2.108 33.761 31.823 -0.283 0.000 1.003 161 V HN 0.354 nan 8.190 nan 0.000 0.425 162 I N 4.541 124.870 120.570 -0.401 0.000 2.382 162 I HA 0.456 4.572 4.170 -0.090 0.000 0.286 162 I C -1.002 174.720 176.117 -0.658 0.000 1.002 162 I CA -0.239 60.765 61.300 -0.493 0.000 1.135 162 I CB 1.493 39.223 38.000 -0.451 0.000 1.288 162 I HN 0.434 nan 8.210 nan 0.000 0.448 163 F N 5.629 125.441 119.950 -0.230 0.000 2.411 163 F HA 0.348 4.836 4.527 -0.064 0.000 0.355 163 F C -0.268 175.426 175.800 -0.177 0.000 1.117 163 F CA -0.554 57.351 58.000 -0.159 0.000 1.139 163 F CB 0.580 39.565 39.000 -0.025 0.000 1.120 163 F HN 0.317 nan 8.300 nan 0.000 0.493 164 Y N 4.559 125.029 120.300 0.284 0.000 2.434 164 Y HA 0.456 4.981 4.550 -0.042 0.000 0.341 164 Y C 0.010 175.961 175.900 0.085 0.000 0.965 164 Y CA -0.730 57.501 58.100 0.219 0.000 1.205 164 Y CB 0.539 39.110 38.460 0.186 0.000 1.121 164 Y HN 0.363 nan 8.280 nan 0.000 0.507 165 I N 5.040 125.722 120.570 0.187 0.000 2.307 165 I HA 0.270 4.386 4.170 -0.090 0.000 0.289 165 I C -0.641 175.447 176.117 -0.049 0.000 1.021 165 I CA -0.571 60.732 61.300 0.005 0.000 1.224 165 I CB 0.799 38.764 38.000 -0.058 0.000 1.376 165 I HN 0.475 nan 8.210 nan 0.000 0.470 166 M N 7.986 127.432 119.600 -0.256 0.000 2.088 166 M HA 0.407 4.833 4.480 -0.090 0.000 0.346 166 M C -0.323 175.881 176.300 -0.159 0.000 1.111 166 M CA -0.504 54.608 55.300 -0.313 0.000 1.017 166 M CB 1.331 33.375 32.600 -0.926 0.000 1.568 166 M HN 0.432 nan 8.290 nan 0.000 0.445 167 V N 0.336 120.225 119.914 -0.042 0.000 3.102 167 V HA 0.717 4.783 4.120 -0.090 0.000 0.312 167 V C 0.085 176.199 176.094 0.032 0.000 1.135 167 V CA -0.723 61.579 62.300 0.004 0.000 1.022 167 V CB 2.221 34.044 31.823 -0.000 0.000 1.056 167 V HN 0.852 nan 8.190 nan 0.000 0.436 168 D N -0.168 120.257 120.400 0.043 0.000 2.366 168 D HA 0.087 4.673 4.640 -0.090 0.000 0.205 168 D C 0.025 176.349 176.300 0.039 0.000 1.022 168 D CA 0.530 54.558 54.000 0.047 0.000 0.868 168 D CB 0.609 41.438 40.800 0.049 0.000 0.953 168 D HN 0.652 nan 8.370 nan 0.000 0.514 169 D N 0.539 120.959 120.400 0.033 0.000 2.364 169 D HA 0.096 4.682 4.640 -0.090 0.000 0.251 169 D C 0.862 177.173 176.300 0.018 0.000 1.282 169 D CA -0.552 53.463 54.000 0.026 0.000 0.927 169 D CB 1.461 42.277 40.800 0.027 0.000 1.267 169 D HN -0.254 nan 8.370 nan 0.000 0.531 170 V N 2.031 121.955 119.914 0.017 0.000 3.284 170 V HA -0.152 3.914 4.120 -0.090 0.000 0.273 170 V C 2.245 178.343 176.094 0.006 0.000 1.178 170 V CA 1.833 64.139 62.300 0.010 0.000 1.177 170 V CB -0.863 30.970 31.823 0.016 0.000 0.793 170 V HN 0.578 nan 8.190 nan 0.000 0.536 171 S N 0.633 116.337 115.700 0.007 0.000 2.439 171 S HA -0.031 4.385 4.470 -0.090 0.000 0.224 171 S C 1.893 176.491 174.600 -0.004 0.000 1.029 171 S CA 0.206 58.408 58.200 0.003 0.000 0.946 171 S CB -0.211 62.992 63.200 0.006 0.000 0.797 171 S HN 0.600 nan 8.310 nan 0.000 0.504 172 R N 0.343 120.841 120.500 -0.004 0.000 2.313 172 R HA 0.270 4.556 4.340 -0.090 0.000 0.199 172 R C 0.199 176.486 176.300 -0.022 0.000 0.958 172 R CA -0.069 56.025 56.100 -0.011 0.000 1.047 172 R CB -0.225 30.073 30.300 -0.004 0.000 0.955 172 R HN 0.403 nan 8.270 nan 0.000 0.481 173 M N 3.159 122.743 119.600 -0.025 0.000 2.286 173 M HA -0.000 4.426 4.480 -0.090 0.000 0.365 173 M C -1.900 174.367 176.300 -0.056 0.000 1.443 173 M CA -0.778 54.493 55.300 -0.048 0.000 0.951 173 M CB 0.101 32.668 32.600 -0.055 0.000 1.961 173 M HN -0.072 nan 8.290 nan 0.000 0.468 174 P HA 0.246 nan 4.420 nan 0.000 0.274 174 P C -1.243 176.008 177.300 -0.081 0.000 1.231 174 P CA -0.452 62.607 63.100 -0.067 0.000 0.790 174 P CB 0.778 32.437 31.700 -0.068 0.000 0.951 175 L N 4.249 125.437 121.223 -0.058 0.000 2.280 175 L HA 0.530 4.816 4.340 -0.090 0.000 0.287 175 L C 0.629 177.470 176.870 -0.047 0.000 1.023 175 L CA -0.599 54.212 54.840 -0.048 0.000 0.819 175 L CB 0.066 42.113 42.059 -0.020 0.000 1.212 175 L HN 0.468 nan 8.230 nan 0.000 0.420 176 I N -0.962 119.572 120.570 -0.060 0.000 2.828 176 I HA 0.602 4.718 4.170 -0.090 0.000 0.302 176 I C -0.289 175.820 176.117 -0.014 0.000 1.101 176 I CA -0.819 60.451 61.300 -0.049 0.000 1.031 176 I CB 2.801 40.751 38.000 -0.083 0.000 1.231 176 I HN 0.582 nan 8.210 nan 0.000 0.427 177 E N 4.952 125.149 120.200 -0.005 0.000 2.229 177 E HA 0.451 4.747 4.350 -0.090 0.000 0.283 177 E C -1.321 175.293 176.600 0.024 0.000 1.030 177 E CA -0.666 55.745 56.400 0.018 0.000 0.836 177 E CB 1.214 30.920 29.700 0.009 0.000 1.068 177 E HN 0.603 nan 8.360 nan 0.000 0.401 178 L N 3.324 124.585 121.223 0.063 0.000 2.379 178 L HA 0.479 4.765 4.340 -0.090 0.000 0.269 178 L C 0.932 177.833 176.870 0.053 0.000 1.084 178 L CA -0.619 54.272 54.840 0.084 0.000 0.802 178 L CB 1.359 43.519 42.059 0.167 0.000 1.175 178 L HN 0.659 nan 8.230 nan 0.000 0.448 179 G N 1.123 109.949 108.800 0.043 0.000 2.568 179 G HA2 0.505 4.411 3.960 -0.090 0.000 0.293 179 G HA3 0.505 4.411 3.960 -0.090 0.000 0.293 179 G C -2.651 172.257 174.900 0.013 0.000 1.347 179 G CA -1.291 43.818 45.100 0.016 0.000 1.039 179 G HN 0.351 nan 8.290 nan 0.000 0.523 180 P HA 0.139 nan 4.420 nan 0.000 0.265 180 P C 0.573 177.862 177.300 -0.019 0.000 1.187 180 P CA 0.316 63.408 63.100 -0.013 0.000 0.766 180 P CB 0.361 32.048 31.700 -0.022 0.000 0.820 181 L N -1.708 119.500 121.223 -0.025 0.000 4.884 181 L HA -0.287 3.999 4.340 -0.090 0.000 0.430 181 L C 0.333 177.173 176.870 -0.049 0.000 1.087 181 L CA 0.814 55.632 54.840 -0.037 0.000 1.033 181 L CB -1.169 40.862 42.059 -0.046 0.000 2.030 181 L HN 0.489 nan 8.230 nan 0.000 0.762 182 R N 0.252 120.739 120.500 -0.023 0.000 2.589 182 R HA 0.791 5.077 4.340 -0.090 0.000 0.293 182 R C 0.026 176.337 176.300 0.018 0.000 0.963 182 R CA 0.360 56.447 56.100 -0.023 0.000 0.905 182 R CB 2.036 32.405 30.300 0.115 0.000 1.144 182 R HN 0.258 nan 8.270 nan 0.000 0.459 183 S N 1.083 116.783 115.700 0.000 0.000 2.643 183 S HA 0.801 5.217 4.470 -0.090 0.000 0.270 183 S C -1.315 173.372 174.600 0.145 0.000 1.166 183 S CA -0.957 57.266 58.200 0.039 0.000 0.815 183 S CB 1.259 64.418 63.200 -0.068 0.000 1.139 183 S HN 0.528 nan 8.310 nan 0.000 0.472 184 F N -0.800 119.140 119.950 -0.016 0.000 2.711 184 F HA 0.895 5.387 4.527 -0.059 0.000 0.313 184 F C -1.392 174.370 175.800 -0.064 0.000 1.141 184 F CA -0.911 57.081 58.000 -0.013 0.000 0.941 184 F CB 1.452 40.510 39.000 0.097 0.000 1.349 184 F HN 0.901 nan 8.300 nan 0.000 0.464 185 K N 2.207 122.748 120.400 0.234 0.000 2.565 185 K HA 0.700 4.966 4.320 -0.090 0.000 0.249 185 K C -2.352 174.289 176.600 0.069 0.000 0.958 185 K CA -0.624 55.656 56.287 -0.012 0.000 0.806 185 K CB 2.239 34.740 32.500 0.001 0.000 1.194 185 K HN 0.730 nan 8.250 nan 0.000 0.434 186 V N 4.995 124.859 119.914 -0.083 0.000 2.547 186 V HA 0.588 4.654 4.120 -0.090 0.000 0.299 186 V C -0.936 174.891 176.094 -0.446 0.000 1.040 186 V CA -0.511 61.731 62.300 -0.096 0.000 0.913 186 V CB 1.133 33.008 31.823 0.087 0.000 0.992 186 V HN 0.615 nan 8.190 nan 0.000 0.449 187 F N 2.739 122.704 119.950 0.024 0.000 2.547 187 F HA 0.482 4.954 4.527 -0.091 0.000 0.316 187 F C 0.085 175.880 175.800 -0.009 0.000 1.121 187 F CA -0.751 57.260 58.000 0.018 0.000 0.911 187 F CB 1.875 40.890 39.000 0.024 0.000 1.179 187 F HN 0.283 nan 8.300 nan 0.000 0.443 188 K N 5.690 126.204 120.400 0.189 0.000 2.276 188 K HA 0.590 4.856 4.320 -0.090 0.000 0.285 188 K C -0.691 175.982 176.600 0.122 0.000 1.062 188 K CA -0.295 56.059 56.287 0.112 0.000 0.918 188 K CB 0.555 33.103 32.500 0.080 0.000 1.055 188 K HN 0.769 nan 8.250 nan 0.000 0.477 189 I N 0.116 120.741 120.570 0.091 0.000 2.982 189 I HA 0.451 4.567 4.170 -0.090 0.000 0.312 189 I C -0.608 175.552 176.117 0.072 0.000 1.041 189 I CA -1.297 60.057 61.300 0.089 0.000 1.053 189 I CB 1.560 39.618 38.000 0.097 0.000 1.248 189 I HN 0.487 nan 8.210 nan 0.000 0.471 190 K N 3.782 124.221 120.400 0.064 0.000 2.322 190 K HA 0.392 4.658 4.320 -0.090 0.000 0.283 190 K C -2.406 174.226 176.600 0.052 0.000 1.042 190 K CA -1.293 55.024 56.287 0.049 0.000 0.958 190 K CB 0.606 33.129 32.500 0.038 0.000 0.984 190 K HN 0.502 nan 8.250 nan 0.000 0.473 191 P HA 0.170 nan 4.420 nan 0.000 0.292 191 P C -1.001 176.318 177.300 0.031 0.000 1.287 191 P CA -0.403 62.722 63.100 0.042 0.000 0.800 191 P CB 1.294 33.018 31.700 0.041 0.000 0.945 192 E N 2.421 122.634 120.200 0.022 0.000 2.343 192 E HA 0.073 4.369 4.350 -0.090 0.000 0.269 192 E C 1.046 177.654 176.600 0.015 0.000 1.047 192 E CA -0.189 56.217 56.400 0.010 0.000 0.874 192 E CB 1.367 31.061 29.700 -0.009 0.000 1.033 192 E HN 0.400 nan 8.360 nan 0.000 0.409 193 K N 1.648 122.056 120.400 0.013 0.000 2.062 193 K HA -0.048 4.218 4.320 -0.090 0.000 0.205 193 K C 1.165 177.784 176.600 0.032 0.000 1.051 193 K CA 0.665 56.967 56.287 0.025 0.000 0.941 193 K CB 0.117 32.630 32.500 0.020 0.000 0.719 193 K HN 0.201 nan 8.250 nan 0.000 0.440 194 R N 2.123 122.621 120.500 -0.003 0.000 2.267 194 R HA -0.021 4.265 4.340 -0.090 0.000 0.319 194 R C 1.219 177.486 176.300 -0.056 0.000 1.067 194 R CA -0.457 55.620 56.100 -0.038 0.000 0.936 194 R CB 0.363 30.599 30.300 -0.107 0.000 1.006 194 R HN 0.432 nan 8.270 nan 0.000 0.452 195 W N 5.176 126.444 121.300 -0.054 0.000 2.321 195 W HA -0.274 4.330 4.660 -0.092 0.000 0.306 195 W C 0.403 176.835 176.519 -0.145 0.000 1.217 195 W CA 1.023 58.310 57.345 -0.096 0.000 1.257 195 W CB -0.367 29.061 29.460 -0.054 0.000 1.145 195 W HN 0.630 nan 8.180 nan 0.000 0.509 196 Q N 1.149 120.226 119.800 -1.204 0.000 2.135 196 Q HA -0.188 4.098 4.340 -0.090 0.000 0.204 196 Q C 1.718 177.396 176.000 -0.535 0.000 0.981 196 Q CA 2.533 57.556 55.803 -1.301 0.000 0.856 196 Q CB -0.629 27.258 28.738 -1.419 0.000 0.902 196 Q HN 0.217 nan 8.270 nan 0.000 0.425 197 D N -0.120 120.077 120.400 -0.338 0.000 2.144 197 D HA -0.095 4.491 4.640 -0.090 0.000 0.200 197 D C 1.619 177.850 176.300 -0.115 0.000 0.978 197 D CA 0.814 54.716 54.000 -0.164 0.000 0.833 197 D CB -0.053 40.684 40.800 -0.106 0.000 0.961 197 D HN 0.241 nan 8.370 nan 0.000 0.470 198 I N 0.022 120.529 120.570 -0.103 0.000 2.179 198 I HA -0.266 3.850 4.170 -0.090 0.000 0.242 198 I C 2.439 178.469 176.117 -0.144 0.000 1.088 198 I CA 0.868 62.116 61.300 -0.087 0.000 1.357 198 I CB -0.269 37.695 38.000 -0.060 0.000 1.051 198 I HN -0.031 nan 8.210 nan 0.000 0.409 199 S N 0.719 116.357 115.700 -0.104 0.000 2.356 199 S HA -0.189 4.227 4.470 -0.090 0.000 0.223 199 S C 2.124 176.651 174.600 -0.122 0.000 1.032 199 S CA 1.522 59.666 58.200 -0.094 0.000 1.005 199 S CB -0.128 63.095 63.200 0.038 0.000 0.867 199 S HN 0.278 nan 8.310 nan 0.000 0.449 200 M N 0.165 119.713 119.600 -0.086 0.000 2.200 200 M HA 0.014 4.440 4.480 -0.090 0.000 0.265 200 M C 2.144 178.441 176.300 -0.005 0.000 1.066 200 M CA 0.997 56.285 55.300 -0.020 0.000 1.127 200 M CB -0.350 32.256 32.600 0.009 0.000 1.379 200 M HN 0.308 nan 8.290 nan 0.000 0.420 201 M N 0.066 119.638 119.600 -0.047 0.000 2.446 201 M HA -0.132 4.294 4.480 -0.090 0.000 0.263 201 M C 1.916 178.069 176.300 -0.245 0.000 1.066 201 M CA 1.497 56.745 55.300 -0.087 0.000 1.087 201 M CB -1.016 31.549 32.600 -0.059 0.000 1.406 201 M HN 0.269 nan 8.290 nan 0.000 0.459 202 R N -0.573 119.697 120.500 -0.383 0.000 2.105 202 R HA -0.137 4.149 4.340 -0.090 0.000 0.239 202 R C 2.085 178.223 176.300 -0.271 0.000 1.135 202 R CA 1.145 56.848 56.100 -0.663 0.000 0.967 202 R CB -0.267 29.438 30.300 -0.992 0.000 0.861 202 R HN 0.321 nan 8.270 nan 0.000 0.442 203 M N 0.772 120.265 119.600 -0.180 0.000 2.149 203 M HA -0.166 4.260 4.480 -0.090 0.000 0.261 203 M C 2.132 178.280 176.300 -0.255 0.000 1.064 203 M CA 1.557 56.791 55.300 -0.111 0.000 1.102 203 M CB -0.682 31.912 32.600 -0.011 0.000 1.369 203 M HN 0.104 nan 8.290 nan 0.000 0.408 204 K N -0.172 119.882 120.400 -0.577 0.000 2.007 204 K HA -0.100 4.166 4.320 -0.090 0.000 0.206 204 K C 1.895 178.276 176.600 -0.366 0.000 1.047 204 K CA 1.735 57.505 56.287 -0.861 0.000 0.937 204 K CB 0.019 31.651 32.500 -1.448 0.000 0.718 204 K HN 0.192 nan 8.250 nan 0.000 0.438 205 T N 2.022 116.463 114.554 -0.188 0.000 2.684 205 T HA -0.137 4.159 4.350 -0.090 0.000 0.267 205 T C 1.900 176.670 174.700 0.116 0.000 1.036 205 T CA 1.684 63.815 62.100 0.051 0.000 1.148 205 T CB -0.219 68.821 68.868 0.286 0.000 0.863 205 T HN 0.197 nan 8.240 nan 0.000 0.436 206 I N 1.191 121.827 120.570 0.110 0.000 2.163 206 I HA -0.163 3.953 4.170 -0.090 0.000 0.243 206 I C 2.922 179.013 176.117 -0.045 0.000 1.085 206 I CA 1.440 62.775 61.300 0.057 0.000 1.347 206 I CB -0.890 37.163 38.000 0.088 0.000 1.044 206 I HN 0.332 nan 8.210 nan 0.000 0.408 207 G N 0.490 109.241 108.800 -0.082 0.000 2.446 207 G HA2 -0.245 3.661 3.960 -0.090 0.000 0.217 207 G HA3 -0.245 3.661 3.960 -0.090 0.000 0.217 207 G C 1.489 176.297 174.900 -0.152 0.000 1.168 207 G CA 0.757 45.785 45.100 -0.120 0.000 0.771 207 G HN 0.447 nan 8.290 nan 0.000 0.551 208 E N -0.198 119.906 120.200 -0.161 0.000 2.058 208 E HA -0.155 4.141 4.350 -0.090 0.000 0.194 208 E C 2.265 178.676 176.600 -0.315 0.000 0.997 208 E CA 0.991 57.260 56.400 -0.218 0.000 0.801 208 E CB -0.294 29.268 29.700 -0.230 0.000 0.746 208 E HN 0.520 nan 8.360 nan 0.000 0.450 209 H N 0.328 119.201 119.070 -0.328 0.000 2.389 209 H HA -0.053 4.447 4.556 -0.093 0.000 0.299 209 H C 2.323 177.223 175.328 -0.713 0.000 1.081 209 H CA 0.998 56.720 56.048 -0.543 0.000 1.345 209 H CB 0.006 29.424 29.762 -0.573 0.000 1.393 209 H HN 0.178 nan 8.280 nan 0.000 0.520 210 I N 0.131 120.477 120.570 -0.372 0.000 2.163 210 I HA -0.255 3.861 4.170 -0.090 0.000 0.243 210 I C 2.523 178.429 176.117 -0.351 0.000 1.085 210 I CA 0.891 61.974 61.300 -0.361 0.000 1.347 210 I CB -0.187 37.677 38.000 -0.226 0.000 1.044 210 I HN 0.011 nan 8.210 nan 0.000 0.408 211 V N 0.917 120.666 119.914 -0.275 0.000 2.295 211 V HA -0.289 3.776 4.120 -0.090 0.000 0.246 211 V C 2.669 178.633 176.094 -0.217 0.000 1.049 211 V CA 2.023 64.187 62.300 -0.227 0.000 1.024 211 V CB -0.990 30.738 31.823 -0.159 0.000 0.648 211 V HN 0.500 nan 8.190 nan 0.000 0.447 212 A N 0.166 122.856 122.820 -0.216 0.000 1.902 212 A HA -0.211 4.055 4.320 -0.090 0.000 0.217 212 A C 1.918 179.531 177.584 0.050 0.000 1.181 212 A CA 2.633 54.614 52.037 -0.092 0.000 0.623 212 A CB -0.402 18.527 19.000 -0.118 0.000 0.818 212 A HN 0.971 nan 8.150 nan 0.000 0.443 213 H N -5.222 113.787 119.070 -0.101 0.000 2.950 213 H HA 0.307 4.806 4.556 -0.094 0.000 0.202 213 H C 1.437 176.732 175.328 -0.054 0.000 0.893 213 H CA 0.142 56.195 56.048 0.007 0.000 0.931 213 H CB -0.419 29.392 29.762 0.083 0.000 1.158 213 H HN 0.175 nan 8.280 nan 0.000 0.545 214 I N 2.443 122.681 120.570 -0.554 0.000 2.264 214 I HA -0.293 3.823 4.170 -0.090 0.000 0.248 214 I C 2.520 178.528 176.117 -0.182 0.000 1.111 214 I CA 2.153 63.267 61.300 -0.311 0.000 1.382 214 I CB -0.395 37.298 38.000 -0.511 0.000 1.060 214 I HN 0.516 nan 8.210 nan 0.000 0.418 215 Q N 0.282 119.894 119.800 -0.314 0.000 2.226 215 Q HA -0.221 4.065 4.340 -0.090 0.000 0.204 215 Q C 1.629 177.493 176.000 -0.227 0.000 0.975 215 Q CA 1.518 57.138 55.803 -0.306 0.000 0.866 215 Q CB -0.393 28.093 28.738 -0.419 0.000 0.915 215 Q HN 0.580 nan 8.270 nan 0.000 0.440 216 H N 0.236 119.302 119.070 -0.006 0.000 2.563 216 H HA 0.169 4.667 4.556 -0.097 0.000 0.264 216 H C 0.793 176.150 175.328 0.048 0.000 0.957 216 H CA 0.942 57.002 56.048 0.020 0.000 1.173 216 H CB 0.519 30.302 29.762 0.036 0.000 1.420 216 H HN 0.578 nan 8.280 nan 0.000 0.551 217 E N 0.539 120.841 120.200 0.170 0.000 2.372 217 E HA 0.100 4.396 4.350 -0.090 0.000 0.201 217 E C 0.627 177.307 176.600 0.132 0.000 0.938 217 E CA 0.149 56.657 56.400 0.179 0.000 0.944 217 E CB 1.224 31.100 29.700 0.294 0.000 0.937 217 E HN 0.139 nan 8.360 nan 0.000 0.495 218 V N -1.997 117.975 119.914 0.096 0.000 3.102 218 V HA 0.337 4.403 4.120 -0.090 0.000 0.312 218 V C -0.297 175.776 176.094 -0.036 0.000 1.135 218 V CA -0.823 61.515 62.300 0.064 0.000 1.022 218 V CB 2.268 34.169 31.823 0.130 0.000 1.056 218 V HN -0.160 nan 8.190 nan 0.000 0.436 219 D N 0.352 120.705 120.400 -0.078 0.000 2.277 219 D HA 0.244 4.830 4.640 -0.090 0.000 0.209 219 D C -0.310 175.595 176.300 -0.658 0.000 0.970 219 D CA 1.504 55.310 54.000 -0.325 0.000 0.874 219 D CB 0.580 41.229 40.800 -0.252 0.000 0.982 219 D HN 0.508 nan 8.370 nan 0.000 0.504 220 F N -0.027 119.884 119.950 -0.065 0.000 2.613 220 F HA 0.458 4.926 4.527 -0.097 0.000 0.310 220 F C -0.690 175.076 175.800 -0.056 0.000 1.085 220 F CA -1.181 56.755 58.000 -0.106 0.000 0.945 220 F CB 2.172 41.063 39.000 -0.181 0.000 1.298 220 F HN -0.335 nan 8.300 nan 0.000 0.455 221 L N 1.830 123.100 121.223 0.078 0.000 2.431 221 L HA 0.713 4.999 4.340 -0.090 0.000 0.266 221 L C -2.106 174.716 176.870 -0.080 0.000 0.978 221 L CA -0.480 54.405 54.840 0.076 0.000 0.822 221 L CB 1.681 43.768 42.059 0.046 0.000 1.310 221 L HN 0.455 nan 8.230 nan 0.000 0.409 222 F N 3.077 123.107 119.950 0.132 0.000 2.520 222 F HA 0.610 5.078 4.527 -0.098 0.000 0.322 222 F C -0.377 175.346 175.800 -0.128 0.000 1.103 222 F CA -0.396 57.620 58.000 0.026 0.000 0.926 222 F CB 1.839 40.923 39.000 0.139 0.000 1.154 222 F HN 0.436 nan 8.300 nan 0.000 0.453 223 C N 5.267 124.448 119.300 -0.198 0.000 2.319 223 C HA 0.794 5.200 4.460 -0.090 0.000 0.323 223 C C -0.168 174.623 174.990 -0.331 0.000 1.277 223 C CA -0.995 57.790 59.018 -0.388 0.000 1.517 223 C CB -0.093 27.099 27.740 -0.913 0.000 2.206 223 C HN 0.713 nan 8.230 nan 0.000 0.486 224 M N 1.574 121.083 119.600 -0.151 0.000 2.619 224 M HA 0.377 4.803 4.480 -0.090 0.000 0.297 224 M C -1.167 175.000 176.300 -0.220 0.000 1.229 224 M CA -0.488 54.721 55.300 -0.152 0.000 0.860 224 M CB 1.782 34.352 32.600 -0.050 0.000 1.741 224 M HN 0.495 nan 8.290 nan 0.000 0.462 225 D N 0.858 121.109 120.400 -0.250 0.000 2.362 225 D HA 0.096 4.682 4.640 -0.090 0.000 0.242 225 D C 0.475 176.507 176.300 -0.447 0.000 1.132 225 D CA -0.012 53.817 54.000 -0.284 0.000 0.907 225 D CB 1.679 42.297 40.800 -0.303 0.000 1.195 225 D HN 0.356 nan 8.370 nan 0.000 0.429 226 V N 1.416 121.077 119.914 -0.421 0.000 3.052 226 V HA -0.066 4.000 4.120 -0.090 0.000 0.254 226 V C 0.514 176.429 176.094 -0.297 0.000 1.100 226 V CA 0.737 62.702 62.300 -0.559 0.000 1.112 226 V CB -0.199 31.466 31.823 -0.263 0.000 0.738 226 V HN 0.579 nan 8.190 nan 0.000 0.469 227 D N 1.806 121.932 120.400 -0.456 0.000 3.032 227 D HA 0.062 4.648 4.640 -0.090 0.000 0.241 227 D C 0.221 176.291 176.300 -0.384 0.000 1.196 227 D CA -0.128 53.359 54.000 -0.854 0.000 0.927 227 D CB -0.222 39.800 40.800 -1.297 0.000 1.129 227 D HN 0.785 nan 8.370 nan 0.000 0.458 228 Q N -1.769 117.974 119.800 -0.096 0.000 2.590 228 Q HA 0.666 4.952 4.340 -0.090 0.000 0.295 228 Q C -1.642 174.430 176.000 0.120 0.000 0.973 228 Q CA -1.221 54.588 55.803 0.011 0.000 0.768 228 Q CB 1.889 30.592 28.738 -0.059 0.000 1.479 228 Q HN -0.046 nan 8.270 nan 0.000 0.419 229 V N 1.004 120.936 119.914 0.030 0.000 2.760 229 V HA 0.456 4.522 4.120 -0.090 0.000 0.309 229 V C -1.193 174.874 176.094 -0.045 0.000 1.077 229 V CA -0.744 61.581 62.300 0.042 0.000 0.910 229 V CB 1.757 33.660 31.823 0.134 0.000 1.008 229 V HN 0.685 nan 8.190 nan 0.000 0.424 230 F N 3.004 122.938 119.950 -0.026 0.000 2.467 230 F HA 0.323 4.800 4.527 -0.083 0.000 0.362 230 F C 1.467 177.278 175.800 0.019 0.000 1.090 230 F CA 0.137 58.147 58.000 0.017 0.000 1.202 230 F CB 0.988 40.029 39.000 0.070 0.000 1.113 230 F HN 0.481 nan 8.300 nan 0.000 0.541 231 Q N 0.893 120.717 119.800 0.040 0.000 2.392 231 Q HA 0.134 4.420 4.340 -0.090 0.000 0.219 231 Q C 0.047 175.837 176.000 -0.349 0.000 0.895 231 Q CA 0.633 56.413 55.803 -0.038 0.000 0.929 231 Q CB 0.656 29.424 28.738 0.051 0.000 1.077 231 Q HN 0.664 nan 8.270 nan 0.000 0.532 232 D N -0.733 119.349 120.400 -0.531 0.000 2.838 232 D HA 0.142 4.728 4.640 -0.090 0.000 0.334 232 D C -0.895 175.218 176.300 -0.312 0.000 1.315 232 D CA -0.530 53.123 54.000 -0.577 0.000 0.917 232 D CB 1.317 42.011 40.800 -0.176 0.000 1.435 232 D HN -0.330 nan 8.370 nan 0.000 0.517 233 K N 1.004 121.410 120.400 0.010 0.000 2.453 233 K HA 0.090 4.356 4.320 -0.090 0.000 0.280 233 K C -0.318 176.413 176.600 0.219 0.000 1.045 233 K CA 0.288 56.691 56.287 0.194 0.000 1.059 233 K CB -0.305 32.305 32.500 0.184 0.000 0.901 233 K HN 0.314 nan 8.250 nan 0.000 0.475 234 F N 2.653 122.703 119.950 0.167 0.000 2.451 234 F HA 0.324 4.800 4.527 -0.085 0.000 0.367 234 F C 0.587 176.410 175.800 0.037 0.000 1.100 234 F CA -0.535 57.603 58.000 0.230 0.000 1.171 234 F CB 0.608 39.908 39.000 0.500 0.000 1.405 234 F HN 0.574 nan 8.300 nan 0.000 0.482 235 G N 1.468 110.341 108.800 0.121 0.000 2.702 235 G HA2 0.287 4.193 3.960 -0.090 0.000 0.254 235 G HA3 0.287 4.193 3.960 -0.090 0.000 0.254 235 G C 0.889 175.695 174.900 -0.157 0.000 1.380 235 G CA -0.076 45.011 45.100 -0.022 0.000 1.042 235 G HN 0.521 nan 8.290 nan 0.000 0.557 236 V N -0.565 119.227 119.914 -0.203 0.000 2.982 236 V HA -0.105 3.961 4.120 -0.090 0.000 0.265 236 V C 2.222 178.102 176.094 -0.356 0.000 1.122 236 V CA 2.363 64.448 62.300 -0.358 0.000 1.143 236 V CB -0.760 30.869 31.823 -0.324 0.000 0.726 236 V HN 0.739 nan 8.190 nan 0.000 0.507 237 E N 2.690 122.695 120.200 -0.326 0.000 2.409 237 E HA -0.202 4.094 4.350 -0.090 0.000 0.198 237 E C 1.810 178.134 176.600 -0.461 0.000 1.024 237 E CA 1.684 57.827 56.400 -0.429 0.000 0.861 237 E CB -0.799 28.613 29.700 -0.481 0.000 0.788 237 E HN 0.825 nan 8.360 nan 0.000 0.521 238 T N -1.231 113.080 114.554 -0.406 0.000 3.086 238 T HA 0.263 4.559 4.350 -0.090 0.000 0.250 238 T C 1.052 175.678 174.700 -0.123 0.000 1.074 238 T CA -0.412 61.495 62.100 -0.321 0.000 0.988 238 T CB -0.236 68.424 68.868 -0.348 0.000 0.988 238 T HN 0.005 nan 8.240 nan 0.000 0.530 239 L N 1.680 122.692 121.223 -0.352 0.000 2.426 239 L HA 0.633 4.919 4.340 -0.090 0.000 0.271 239 L C 0.905 177.485 176.870 -0.483 0.000 1.169 239 L CA -0.020 54.447 54.840 -0.622 0.000 0.836 239 L CB 0.607 41.935 42.059 -1.218 0.000 1.112 239 L HN 0.489 nan 8.230 nan 0.000 0.465 240 G N 1.083 109.652 108.800 -0.385 0.000 2.523 240 G HA2 0.137 4.043 3.960 -0.090 0.000 0.291 240 G HA3 0.137 4.043 3.960 -0.090 0.000 0.291 240 G C -0.068 174.935 174.900 0.171 0.000 1.450 240 G CA -0.374 44.693 45.100 -0.055 0.000 0.790 240 G HN 0.646 nan 8.290 nan 0.000 0.496 241 E N -0.573 119.751 120.200 0.206 0.000 2.058 241 E HA -0.052 4.244 4.350 -0.090 0.000 0.194 241 E C 0.973 177.661 176.600 0.147 0.000 0.997 241 E CA 1.659 58.176 56.400 0.194 0.000 0.801 241 E CB -0.011 29.780 29.700 0.151 0.000 0.746 241 E HN 0.610 nan 8.360 nan 0.000 0.450 242 S N -0.164 115.613 115.700 0.129 0.000 2.677 242 S HA 0.549 4.965 4.470 -0.090 0.000 0.283 242 S C -0.841 173.801 174.600 0.071 0.000 1.159 242 S CA -1.109 57.187 58.200 0.159 0.000 1.001 242 S CB 2.033 65.384 63.200 0.252 0.000 1.032 242 S HN 0.010 nan 8.310 nan 0.000 0.487 243 V N 2.105 122.054 119.914 0.058 0.000 2.540 243 V HA 0.912 4.978 4.120 -0.090 0.000 0.302 243 V C 0.264 176.353 176.094 -0.009 0.000 1.035 243 V CA -0.449 61.846 62.300 -0.009 0.000 0.873 243 V CB 1.371 33.209 31.823 0.025 0.000 0.992 243 V HN 1.238 nan 8.190 nan 0.000 0.428 244 A N 3.538 126.210 122.820 -0.246 0.000 2.354 244 A HA 0.903 5.169 4.320 -0.090 0.000 0.321 244 A C -0.859 176.722 177.584 -0.004 0.000 1.125 244 A CA -0.721 51.127 52.037 -0.315 0.000 0.799 244 A CB 1.918 20.178 19.000 -1.233 0.000 1.293 244 A HN 0.733 nan 8.150 nan 0.000 0.452 245 Q N 0.886 120.792 119.800 0.176 0.000 2.322 245 Q HA 0.577 4.863 4.340 -0.090 0.000 0.265 245 Q C -1.507 174.669 176.000 0.294 0.000 0.985 245 Q CA -0.195 55.734 55.803 0.211 0.000 0.849 245 Q CB 1.059 29.946 28.738 0.247 0.000 1.274 245 Q HN 0.651 nan 8.270 nan 0.000 0.449 246 L N 3.724 125.047 121.223 0.167 0.000 2.410 246 L HA 0.154 4.440 4.340 -0.090 0.000 0.273 246 L C 0.557 177.575 176.870 0.247 0.000 1.144 246 L CA -0.143 54.794 54.840 0.162 0.000 0.863 246 L CB 0.786 42.863 42.059 0.029 0.000 1.140 246 L HN 0.602 nan 8.230 nan 0.000 0.463 247 Q N 2.256 122.236 119.800 0.300 0.000 2.289 247 Q HA 0.030 4.316 4.340 -0.090 0.000 0.273 247 Q C 0.790 176.941 176.000 0.251 0.000 1.029 247 Q CA 0.370 56.339 55.803 0.276 0.000 0.896 247 Q CB 1.642 30.637 28.738 0.429 0.000 1.182 247 Q HN 0.825 nan 8.270 nan 0.000 0.385 248 A N 5.383 128.262 122.820 0.099 0.000 1.917 248 A HA -0.193 4.073 4.320 -0.090 0.000 0.219 248 A C 1.281 178.939 177.584 0.124 0.000 1.182 248 A CA 1.397 53.427 52.037 -0.013 0.000 0.633 248 A CB -0.576 18.006 19.000 -0.696 0.000 0.819 248 A HN 0.876 nan 8.150 nan 0.000 0.448 249 W N -1.762 119.392 121.300 -0.243 0.000 2.418 249 W HA -0.004 4.604 4.660 -0.088 0.000 0.292 249 W C 1.503 177.667 176.519 -0.593 0.000 1.213 249 W CA 0.039 57.041 57.345 -0.572 0.000 1.283 249 W CB -1.292 27.572 29.460 -0.994 0.000 1.119 249 W HN 0.585 nan 8.180 nan 0.000 0.542 250 W N -0.506 120.995 121.300 0.335 0.000 3.132 250 W HA 0.123 4.728 4.660 -0.091 0.000 0.364 250 W C 1.838 178.544 176.519 0.312 0.000 1.129 250 W CA -0.389 57.112 57.345 0.260 0.000 1.815 250 W CB -1.363 28.171 29.460 0.123 0.000 1.099 250 W HN -0.037 nan 8.180 nan 0.000 0.605 251 Y N 1.058 121.612 120.300 0.422 0.000 2.384 251 Y HA -0.118 4.379 4.550 -0.089 0.000 0.289 251 Y C 1.389 177.570 175.900 0.469 0.000 1.152 251 Y CA 1.411 59.772 58.100 0.435 0.000 1.258 251 Y CB -0.539 38.154 38.460 0.388 0.000 0.979 251 Y HN -0.081 nan 8.280 nan 0.000 0.549 252 K N 0.619 120.898 120.400 -0.201 0.000 2.358 252 K HA 0.469 4.735 4.320 -0.090 0.000 0.200 252 K C 0.517 177.185 176.600 0.114 0.000 1.030 252 K CA 0.235 56.443 56.287 -0.132 0.000 1.097 252 K CB 0.607 32.890 32.500 -0.363 0.000 0.862 252 K HN 0.284 nan 8.250 nan 0.000 0.534 253 A N 1.808 124.818 122.820 0.316 0.000 2.304 253 A HA 0.140 4.406 4.320 -0.090 0.000 0.271 253 A C -0.601 177.082 177.584 0.165 0.000 1.091 253 A CA -0.406 51.833 52.037 0.337 0.000 0.812 253 A CB 0.386 19.766 19.000 0.634 0.000 1.056 253 A HN 0.234 nan 8.150 nan 0.000 0.489 254 D N 0.456 120.837 120.400 -0.032 0.000 2.345 254 D HA 0.335 4.921 4.640 -0.090 0.000 0.247 254 D C -1.774 174.098 176.300 -0.713 0.000 1.108 254 D CA -1.246 52.615 54.000 -0.230 0.000 0.894 254 D CB 0.964 41.683 40.800 -0.135 0.000 1.203 254 D HN 0.132 nan 8.370 nan 0.000 0.430 255 P HA -0.138 nan 4.420 nan 0.000 0.217 255 P C 0.507 177.269 177.300 -0.897 0.000 1.148 255 P CA 0.873 62.955 63.100 -1.696 0.000 0.828 255 P CB 0.139 31.438 31.700 -0.669 0.000 0.783 256 N N -0.902 117.564 118.700 -0.390 0.000 2.520 256 N HA -0.091 4.595 4.740 -0.090 0.000 0.185 256 N C 0.851 176.332 175.510 -0.049 0.000 1.068 256 N CA 0.975 53.995 53.050 -0.049 0.000 0.911 256 N CB -0.482 38.024 38.487 0.033 0.000 0.961 256 N HN 0.217 nan 8.380 nan 0.000 0.446 257 D N -0.729 119.529 120.400 -0.237 0.000 2.360 257 D HA 0.065 4.651 4.640 -0.090 0.000 0.210 257 D C 0.251 176.254 176.300 -0.496 0.000 1.047 257 D CA -0.119 53.761 54.000 -0.200 0.000 0.854 257 D CB 0.262 41.043 40.800 -0.032 0.000 0.936 257 D HN 0.196 nan 8.370 nan 0.000 0.514 258 F N 1.757 121.308 119.950 -0.666 0.000 2.602 258 F HA -0.040 4.434 4.527 -0.089 0.000 0.367 258 F C 1.770 177.017 175.800 -0.922 0.000 1.126 258 F CA -0.031 57.329 58.000 -1.066 0.000 1.321 258 F CB 0.675 39.001 39.000 -1.123 0.000 1.094 258 F HN -0.177 nan 8.300 nan 0.000 0.594 259 T N 0.623 114.641 114.554 -0.892 0.000 3.418 259 T HA 0.187 4.483 4.350 -0.090 0.000 0.239 259 T C -0.088 174.738 174.700 0.210 0.000 0.905 259 T CA -0.353 61.587 62.100 -0.266 0.000 0.929 259 T CB -1.145 67.706 68.868 -0.028 0.000 1.121 259 T HN 0.345 nan 8.240 nan 0.000 0.608 260 Y N 1.016 121.428 120.300 0.186 0.000 2.459 260 Y HA 0.202 4.698 4.550 -0.091 0.000 0.349 260 Y C 1.169 177.087 175.900 0.029 0.000 1.266 260 Y CA -1.199 57.008 58.100 0.178 0.000 1.483 260 Y CB 0.454 38.936 38.460 0.037 0.000 1.362 260 Y HN 0.224 nan 8.280 nan 0.000 0.628 261 E N 1.473 121.766 120.200 0.155 0.000 2.299 261 E HA 0.040 4.336 4.350 -0.090 0.000 0.272 261 E C -0.176 176.450 176.600 0.043 0.000 1.043 261 E CA -0.150 56.267 56.400 0.028 0.000 0.895 261 E CB 0.536 30.203 29.700 -0.055 0.000 1.011 261 E HN 0.365 nan 8.360 nan 0.000 0.432 262 R N 3.868 124.397 120.500 0.048 0.000 2.432 262 R HA 0.212 4.498 4.340 -0.090 0.000 0.260 262 R C -0.129 176.322 176.300 0.252 0.000 0.935 262 R CA -0.056 56.098 56.100 0.090 0.000 1.080 262 R CB 0.023 30.287 30.300 -0.061 0.000 1.155 262 R HN 0.388 nan 8.270 nan 0.000 0.531 263 R N 1.512 122.098 120.500 0.143 0.000 2.229 263 R HA 0.137 4.423 4.340 -0.090 0.000 0.328 263 R C 1.180 177.306 176.300 -0.289 0.000 1.009 263 R CA -0.204 55.863 56.100 -0.054 0.000 0.864 263 R CB 1.095 31.361 30.300 -0.056 0.000 1.085 263 R HN 0.074 nan 8.270 nan 0.000 0.453 264 K N 1.412 121.363 120.400 -0.749 0.000 2.360 264 K HA -0.156 4.110 4.320 -0.090 0.000 0.201 264 K C 0.352 176.718 176.600 -0.391 0.000 1.046 264 K CA 1.345 57.011 56.287 -1.035 0.000 0.945 264 K CB 0.210 32.173 32.500 -0.895 0.000 0.750 264 K HN 0.399 nan 8.250 nan 0.000 0.464 265 E N 1.300 121.359 120.200 -0.235 0.000 2.347 265 E HA -0.001 4.295 4.350 -0.090 0.000 0.196 265 E C 0.392 176.945 176.600 -0.078 0.000 1.008 265 E CA 0.386 56.709 56.400 -0.128 0.000 0.852 265 E CB 0.294 29.934 29.700 -0.099 0.000 0.783 265 E HN 0.280 nan 8.360 nan 0.000 0.505 266 S N -0.657 115.006 115.700 -0.062 0.000 2.554 266 S HA 0.491 4.907 4.470 -0.090 0.000 0.278 266 S C 1.067 175.680 174.600 0.022 0.000 1.242 266 S CA -0.112 58.078 58.200 -0.017 0.000 1.051 266 S CB 1.387 64.564 63.200 -0.038 0.000 0.986 266 S HN 0.161 nan 8.310 nan 0.000 0.502 267 A N 3.734 126.583 122.820 0.050 0.000 2.121 267 A HA 0.226 4.492 4.320 -0.090 0.000 0.218 267 A C 1.915 179.521 177.584 0.038 0.000 1.154 267 A CA 1.374 53.453 52.037 0.070 0.000 0.679 267 A CB -0.789 18.276 19.000 0.108 0.000 0.795 267 A HN 1.158 nan 8.150 nan 0.000 0.458 268 A N -1.755 121.009 122.820 -0.094 0.000 2.251 268 A HA 0.281 4.547 4.320 -0.090 0.000 0.209 268 A C 0.646 178.158 177.584 -0.121 0.000 1.187 268 A CA -0.413 51.484 52.037 -0.233 0.000 0.823 268 A CB -0.559 18.050 19.000 -0.651 0.000 0.846 268 A HN 0.506 nan 8.150 nan 0.000 0.486 269 Y N 1.073 121.281 120.300 -0.153 0.000 2.802 269 Y HA 0.224 4.720 4.550 -0.090 0.000 0.333 269 Y C -0.279 175.531 175.900 -0.149 0.000 1.244 269 Y CA -0.008 58.013 58.100 -0.133 0.000 1.558 269 Y CB -0.135 38.267 38.460 -0.096 0.000 1.233 269 Y HN 0.229 nan 8.280 nan 0.000 0.547 270 I N 9.911 130.007 120.570 -0.790 0.000 2.439 270 I HA 0.280 4.396 4.170 -0.090 0.000 0.283 270 I C -2.381 173.180 176.117 -0.927 0.000 1.023 270 I CA -2.250 58.571 61.300 -0.799 0.000 1.100 270 I CB 1.817 39.420 38.000 -0.662 0.000 1.238 270 I HN 0.508 nan 8.210 nan 0.000 0.445 271 P HA 0.054 nan 4.420 nan 0.000 0.269 271 P C -0.490 176.676 177.300 -0.224 0.000 1.209 271 P CA 0.075 62.888 63.100 -0.478 0.000 0.776 271 P CB 0.369 31.950 31.700 -0.198 0.000 0.876 272 F N 1.158 121.105 119.950 -0.004 0.000 2.563 272 F HA 0.272 4.745 4.527 -0.089 0.000 0.363 272 F C 1.948 177.745 175.800 -0.005 0.000 1.123 272 F CA 1.786 59.793 58.000 0.011 0.000 1.307 272 F CB -0.123 38.888 39.000 0.018 0.000 1.115 272 F HN 0.641 nan 8.300 nan 0.000 0.592 273 G N 1.102 110.008 108.800 0.175 0.000 2.157 273 G HA2 -0.196 3.710 3.960 -0.090 0.000 0.248 273 G HA3 -0.196 3.710 3.960 -0.090 0.000 0.248 273 G C -0.273 174.655 174.900 0.046 0.000 0.979 273 G CA -0.329 44.822 45.100 0.085 0.000 0.650 273 G HN 0.522 nan 8.290 nan 0.000 0.529 274 E N -0.418 119.810 120.200 0.046 0.000 2.336 274 E HA 0.663 4.959 4.350 -0.090 0.000 0.267 274 E C 0.271 176.956 176.600 0.142 0.000 0.906 274 E CA 0.003 56.424 56.400 0.035 0.000 0.781 274 E CB 2.035 31.704 29.700 -0.052 0.000 1.261 274 E HN 1.633 nan 8.360 nan 0.000 0.436 275 G N 1.715 110.603 108.800 0.147 0.000 2.697 275 G HA2 -0.094 3.812 3.960 -0.090 0.000 0.684 275 G HA3 -0.094 3.812 3.960 -0.090 0.000 0.684 275 G C -0.456 174.616 174.900 0.288 0.000 1.274 275 G CA -0.515 44.786 45.100 0.335 0.000 0.806 275 G HN 0.460 nan 8.290 nan 0.000 0.644 276 D N -0.049 120.543 120.400 0.320 0.000 2.566 276 D HA 0.288 4.874 4.640 -0.090 0.000 0.253 276 D C 0.695 176.903 176.300 -0.153 0.000 0.992 276 D CA 1.304 55.359 54.000 0.091 0.000 0.940 276 D CB 0.331 41.352 40.800 0.368 0.000 1.095 276 D HN 0.321 nan 8.370 nan 0.000 0.480 277 F N -1.230 118.912 119.950 0.320 0.000 2.664 277 F HA 0.338 4.811 4.527 -0.089 0.000 0.317 277 F C -0.984 174.422 175.800 -0.656 0.000 1.108 277 F CA -1.330 56.614 58.000 -0.094 0.000 0.957 277 F CB 1.631 40.410 39.000 -0.367 0.000 1.365 277 F HN -0.294 nan 8.300 nan 0.000 0.475 278 Y N 1.775 121.524 120.300 -0.917 0.000 2.369 278 Y HA 0.497 4.993 4.550 -0.090 0.000 0.337 278 Y C -1.304 174.441 175.900 -0.258 0.000 0.961 278 Y CA -1.007 56.663 58.100 -0.717 0.000 1.186 278 Y CB 0.319 38.186 38.460 -0.988 0.000 1.139 278 Y HN 0.397 nan 8.280 nan 0.000 0.494 279 Y N 4.328 124.512 120.300 -0.194 0.000 2.308 279 Y HA 0.220 4.716 4.550 -0.089 0.000 0.329 279 Y C 0.338 176.244 175.900 0.010 0.000 1.111 279 Y CA -0.546 57.563 58.100 0.016 0.000 1.179 279 Y CB 0.602 39.159 38.460 0.161 0.000 1.201 279 Y HN 0.580 nan 8.280 nan 0.000 0.483 280 H N 1.646 120.850 119.070 0.223 0.000 2.646 280 H HA 0.362 4.866 4.556 -0.088 0.000 0.325 280 H C 0.300 175.723 175.328 0.158 0.000 1.075 280 H CA -0.243 55.890 56.048 0.141 0.000 1.421 280 H CB 1.229 31.060 29.762 0.115 0.000 1.461 280 H HN 0.977 nan 8.280 nan 0.000 0.525 281 A N 4.166 127.153 122.820 0.279 0.000 2.238 281 A HA 0.074 4.340 4.320 -0.090 0.000 0.208 281 A C 2.071 179.678 177.584 0.038 0.000 1.177 281 A CA 0.755 52.901 52.037 0.182 0.000 0.804 281 A CB -0.355 18.741 19.000 0.159 0.000 0.823 281 A HN 0.810 nan 8.150 nan 0.000 0.482 282 A N -0.299 122.268 122.820 -0.422 0.000 2.066 282 A HA 0.323 4.589 4.320 -0.090 0.000 0.218 282 A C 0.766 178.209 177.584 -0.236 0.000 1.157 282 A CA 0.801 52.512 52.037 -0.544 0.000 0.670 282 A CB -0.177 18.110 19.000 -1.189 0.000 0.804 282 A HN 0.461 nan 8.150 nan 0.000 0.453 283 I N -0.703 119.837 120.570 -0.050 0.000 2.610 283 I HA 0.511 4.627 4.170 -0.090 0.000 0.289 283 I C -1.199 175.136 176.117 0.363 0.000 1.163 283 I CA -0.718 60.643 61.300 0.101 0.000 1.044 283 I CB 2.214 40.284 38.000 0.117 0.000 1.251 283 I HN 0.302 nan 8.210 nan 0.000 0.424 284 F N 3.592 123.720 119.950 0.296 0.000 2.719 284 F HA 0.965 5.442 4.527 -0.084 0.000 0.309 284 F C -0.340 175.613 175.800 0.255 0.000 1.138 284 F CA -0.555 57.626 58.000 0.302 0.000 0.943 284 F CB 1.453 40.608 39.000 0.258 0.000 1.304 284 F HN 0.604 nan 8.300 nan 0.000 0.445 285 G N -0.402 108.556 108.800 0.264 0.000 2.428 285 G HA2 0.793 4.699 3.960 -0.090 0.000 0.305 285 G HA3 0.793 4.699 3.960 -0.090 0.000 0.305 285 G C -0.737 174.108 174.900 -0.093 0.000 1.260 285 G CA -0.043 44.964 45.100 -0.155 0.000 0.853 285 G HN 2.247 nan 8.290 nan 0.000 0.480 286 G N -1.783 106.901 108.800 -0.194 0.000 2.332 286 G HA2 0.575 4.481 3.960 -0.090 0.000 0.265 286 G HA3 0.575 4.481 3.960 -0.090 0.000 0.265 286 G C 0.030 174.969 174.900 0.065 0.000 1.329 286 G CA 0.864 45.970 45.100 0.010 0.000 0.949 286 G HN 2.031 nan 8.290 nan 0.000 0.476 287 T N -0.392 114.188 114.554 0.044 0.000 2.860 287 T HA 0.518 4.814 4.350 -0.090 0.000 0.299 287 T C -1.292 173.360 174.700 -0.080 0.000 1.045 287 T CA -0.355 61.674 62.100 -0.119 0.000 1.071 287 T CB 1.681 70.453 68.868 -0.161 0.000 0.985 287 T HN 0.211 nan 8.240 nan 0.000 0.537 288 P HA -0.111 nan 4.420 nan 0.000 0.216 288 P C 1.692 178.940 177.300 -0.086 0.000 1.153 288 P CA 1.236 64.275 63.100 -0.103 0.000 0.858 288 P CB -0.213 31.406 31.700 -0.135 0.000 0.789 289 T N -0.651 113.855 114.554 -0.080 0.000 2.684 289 T HA -0.180 4.116 4.350 -0.090 0.000 0.267 289 T C 1.813 176.499 174.700 -0.025 0.000 1.036 289 T CA 1.255 63.322 62.100 -0.055 0.000 1.148 289 T CB -0.655 68.187 68.868 -0.044 0.000 0.863 289 T HN 0.151 nan 8.240 nan 0.000 0.436 290 Q N 0.514 120.314 119.800 -0.000 0.000 2.046 290 Q HA -0.009 4.277 4.340 -0.090 0.000 0.200 290 Q C 2.675 178.684 176.000 0.015 0.000 0.975 290 Q CA 0.940 56.770 55.803 0.044 0.000 0.836 290 Q CB -1.012 27.778 28.738 0.087 0.000 0.896 290 Q HN 0.396 nan 8.270 nan 0.000 0.428 291 V N 1.508 121.429 119.914 0.013 0.000 2.407 291 V HA -0.232 3.834 4.120 -0.090 0.000 0.248 291 V C 2.356 178.426 176.094 -0.040 0.000 1.055 291 V CA 1.375 63.692 62.300 0.029 0.000 1.049 291 V CB -0.699 31.156 31.823 0.053 0.000 0.662 291 V HN 0.224 nan 8.190 nan 0.000 0.455 292 L N 1.050 122.238 121.223 -0.058 0.000 2.012 292 L HA -0.190 4.096 4.340 -0.090 0.000 0.210 292 L C 2.118 178.930 176.870 -0.096 0.000 1.073 292 L CA 2.461 57.253 54.840 -0.080 0.000 0.748 292 L CB -1.123 40.887 42.059 -0.082 0.000 0.891 292 L HN 0.398 nan 8.230 nan 0.000 0.431 293 N N -0.450 118.203 118.700 -0.078 0.000 2.120 293 N HA -0.175 4.511 4.740 -0.090 0.000 0.188 293 N C 1.829 177.175 175.510 -0.274 0.000 1.024 293 N CA 1.856 54.867 53.050 -0.064 0.000 0.852 293 N CB -0.246 38.276 38.487 0.060 0.000 1.003 293 N HN 0.498 nan 8.380 nan 0.000 0.424 294 I N -0.109 120.152 120.570 -0.515 0.000 2.127 294 I HA -0.319 3.797 4.170 -0.090 0.000 0.241 294 I C 2.292 177.975 176.117 -0.724 0.000 1.075 294 I CA 1.765 62.373 61.300 -1.153 0.000 1.334 294 I CB -0.887 36.584 38.000 -0.882 0.000 1.040 294 I HN 0.401 nan 8.210 nan 0.000 0.405 295 T N -1.572 112.761 114.554 -0.368 0.000 2.777 295 T HA -0.199 4.097 4.350 -0.090 0.000 0.266 295 T C 1.812 176.431 174.700 -0.135 0.000 1.040 295 T CA 1.052 63.024 62.100 -0.214 0.000 1.141 295 T CB -0.452 68.369 68.868 -0.079 0.000 0.868 295 T HN 0.382 nan 8.240 nan 0.000 0.444 296 Q N 0.386 120.117 119.800 -0.115 0.000 2.050 296 Q HA -0.111 4.175 4.340 -0.090 0.000 0.202 296 Q C 2.646 178.633 176.000 -0.022 0.000 0.980 296 Q CA 1.425 57.207 55.803 -0.035 0.000 0.840 296 Q CB -0.094 28.622 28.738 -0.036 0.000 0.898 296 Q HN 0.538 nan 8.270 nan 0.000 0.424 297 E N 0.117 120.275 120.200 -0.070 0.000 2.072 297 E HA -0.155 4.141 4.350 -0.090 0.000 0.191 297 E C 2.130 178.694 176.600 -0.060 0.000 0.985 297 E CA 0.766 57.154 56.400 -0.019 0.000 0.801 297 E CB -0.449 29.324 29.700 0.121 0.000 0.750 297 E HN 0.358 nan 8.360 nan 0.000 0.452 298 C N 0.532 119.743 119.300 -0.148 0.000 2.432 298 C HA -0.127 4.279 4.460 -0.090 0.000 0.277 298 C C 2.516 177.388 174.990 -0.196 0.000 1.249 298 C CA 0.420 59.342 59.018 -0.161 0.000 1.725 298 C CB -1.209 26.393 27.740 -0.230 0.000 2.028 298 C HN 0.341 nan 8.230 nan 0.000 0.477 299 F N 1.887 121.695 119.950 -0.237 0.000 2.171 299 F HA -0.099 4.376 4.527 -0.087 0.000 0.300 299 F C 2.213 177.895 175.800 -0.196 0.000 1.090 299 F CA 1.583 59.453 58.000 -0.217 0.000 1.293 299 F CB -0.407 38.500 39.000 -0.156 0.000 1.013 299 F HN 0.175 nan 8.300 nan 0.000 0.486 300 K N -0.404 119.880 120.400 -0.193 0.000 2.097 300 K HA -0.077 4.189 4.320 -0.090 0.000 0.206 300 K C 2.402 178.843 176.600 -0.264 0.000 1.049 300 K CA 1.190 57.345 56.287 -0.221 0.000 0.933 300 K CB -0.905 31.544 32.500 -0.085 0.000 0.717 300 K HN 0.392 nan 8.250 nan 0.000 0.442 301 G N 1.259 109.915 108.800 -0.239 0.000 2.422 301 G HA2 -0.218 3.688 3.960 -0.090 0.000 0.218 301 G HA3 -0.218 3.688 3.960 -0.090 0.000 0.218 301 G C 1.500 176.179 174.900 -0.369 0.000 1.146 301 G CA 0.614 45.606 45.100 -0.180 0.000 0.769 301 G HN 0.133 nan 8.290 nan 0.000 0.547 302 I N 0.312 120.447 120.570 -0.725 0.000 2.226 302 I HA -0.135 3.981 4.170 -0.090 0.000 0.245 302 I C 2.703 178.555 176.117 -0.441 0.000 1.100 302 I CA 0.721 61.636 61.300 -0.642 0.000 1.374 302 I CB -0.157 37.473 38.000 -0.617 0.000 1.057 302 I HN 0.135 nan 8.210 nan 0.000 0.413 303 L N 0.316 121.198 121.223 -0.568 0.000 2.046 303 L HA -0.215 4.071 4.340 -0.090 0.000 0.208 303 L C 2.566 179.293 176.870 -0.238 0.000 1.077 303 L CA 1.469 56.049 54.840 -0.433 0.000 0.747 303 L CB -0.579 41.188 42.059 -0.486 0.000 0.896 303 L HN 0.184 nan 8.230 nan 0.000 0.432 304 K N 0.027 120.309 120.400 -0.197 0.000 2.009 304 K HA -0.198 4.068 4.320 -0.090 0.000 0.210 304 K C 1.743 178.294 176.600 -0.082 0.000 1.049 304 K CA 1.784 58.004 56.287 -0.112 0.000 0.929 304 K CB -0.269 32.184 32.500 -0.078 0.000 0.714 304 K HN 0.206 nan 8.250 nan 0.000 0.440 305 D N 0.813 121.175 120.400 -0.063 0.000 2.133 305 D HA -0.145 4.441 4.640 -0.090 0.000 0.195 305 D C 1.683 177.951 176.300 -0.053 0.000 0.997 305 D CA 1.276 55.258 54.000 -0.029 0.000 0.840 305 D CB -0.043 40.778 40.800 0.035 0.000 0.947 305 D HN 0.165 nan 8.370 nan 0.000 0.452 306 K N 0.166 120.515 120.400 -0.085 0.000 2.097 306 K HA -0.083 4.183 4.320 -0.090 0.000 0.206 306 K C 1.795 178.356 176.600 -0.066 0.000 1.049 306 K CA 0.786 57.026 56.287 -0.078 0.000 0.933 306 K CB 0.138 32.576 32.500 -0.103 0.000 0.717 306 K HN -0.003 nan 8.250 nan 0.000 0.442 307 K N 0.548 120.906 120.400 -0.071 0.000 2.366 307 K HA 0.013 4.279 4.320 -0.090 0.000 0.198 307 K C 0.916 177.488 176.600 -0.047 0.000 1.044 307 K CA 0.635 56.888 56.287 -0.057 0.000 0.973 307 K CB 0.043 32.508 32.500 -0.060 0.000 0.767 307 K HN 0.122 nan 8.250 nan 0.000 0.475 308 N N 1.614 120.286 118.700 -0.048 0.000 2.276 308 N HA -0.058 4.628 4.740 -0.090 0.000 0.212 308 N C -0.557 174.929 175.510 -0.040 0.000 1.127 308 N CA 0.138 53.163 53.050 -0.042 0.000 0.834 308 N CB 0.225 38.687 38.487 -0.043 0.000 1.014 308 N HN 0.103 nan 8.380 nan 0.000 0.491 309 D N 0.714 121.091 120.400 -0.039 0.000 2.723 309 D HA -0.202 4.384 4.640 -0.090 0.000 0.236 309 D C -0.655 175.622 176.300 -0.037 0.000 1.138 309 D CA 0.596 54.574 54.000 -0.036 0.000 0.676 309 D CB -1.200 39.581 40.800 -0.032 0.000 1.069 309 D HN 0.462 nan 8.370 nan 0.000 0.430 310 I N -0.507 120.040 120.570 -0.038 0.000 3.004 310 I HA 0.477 4.593 4.170 -0.090 0.000 0.305 310 I C -1.484 174.614 176.117 -0.030 0.000 1.312 310 I CA -0.847 60.430 61.300 -0.039 0.000 0.992 310 I CB 1.999 39.974 38.000 -0.043 0.000 1.282 310 I HN 0.052 nan 8.210 nan 0.000 0.449 311 E N 4.845 125.023 120.200 -0.038 0.000 2.278 311 E HA 0.632 4.928 4.350 -0.090 0.000 0.272 311 E C -1.010 175.542 176.600 -0.080 0.000 0.890 311 E CA -0.754 55.633 56.400 -0.021 0.000 0.770 311 E CB 1.969 31.665 29.700 -0.007 0.000 1.212 311 E HN 0.782 nan 8.360 nan 0.000 0.415 312 A N 3.637 126.416 122.820 -0.068 0.000 2.565 312 A HA -0.095 4.171 4.320 -0.090 0.000 0.237 312 A C 1.141 178.515 177.584 -0.350 0.000 1.053 312 A CA 0.680 52.604 52.037 -0.188 0.000 0.755 312 A CB 0.499 19.341 19.000 -0.263 0.000 0.980 312 A HN 0.981 nan 8.150 nan 0.000 0.506 313 Q N 1.270 120.847 119.800 -0.372 0.000 2.118 313 Q HA -0.202 4.084 4.340 -0.090 0.000 0.211 313 Q C 0.302 175.685 176.000 -1.028 0.000 0.998 313 Q CA 2.321 57.734 55.803 -0.650 0.000 0.872 313 Q CB -0.070 28.334 28.738 -0.555 0.000 0.925 313 Q HN 0.875 nan 8.270 nan 0.000 0.414 314 W N -0.355 120.801 121.300 -0.241 0.000 2.390 314 W HA 0.226 4.832 4.660 -0.090 0.000 0.397 314 W C -0.062 176.379 176.519 -0.130 0.000 0.839 314 W CA -0.531 56.710 57.345 -0.172 0.000 2.576 314 W CB 0.233 29.782 29.460 0.148 0.000 1.346 314 W HN 0.383 nan 8.180 nan 0.000 0.708 315 H N -0.480 118.723 119.070 0.222 0.000 1.452 315 H HA -0.402 4.100 4.556 -0.090 0.000 0.090 315 H C 1.768 177.266 175.328 0.283 0.000 0.964 315 H CA 1.968 58.129 56.048 0.188 0.000 1.901 315 H CB -1.064 28.759 29.762 0.103 0.000 2.257 315 H HN 0.229 nan 8.280 nan 0.000 0.961 316 D N 0.845 121.462 120.400 0.363 0.000 2.221 316 D HA -0.189 4.397 4.640 -0.090 0.000 0.204 316 D C 1.730 178.140 176.300 0.184 0.000 0.982 316 D CA 1.771 55.909 54.000 0.229 0.000 0.857 316 D CB -0.490 40.373 40.800 0.105 0.000 0.934 316 D HN 0.722 nan 8.370 nan 0.000 0.475 317 E N 0.684 121.023 120.200 0.232 0.000 2.106 317 E HA -0.115 4.181 4.350 -0.090 0.000 0.192 317 E C 1.907 178.595 176.600 0.145 0.000 0.984 317 E CA 0.766 57.278 56.400 0.188 0.000 0.806 317 E CB 0.187 30.052 29.700 0.275 0.000 0.750 317 E HN 0.110 nan 8.360 nan 0.000 0.458 318 S N -0.081 115.721 115.700 0.170 0.000 2.368 318 S HA -0.138 4.278 4.470 -0.090 0.000 0.225 318 S C 1.684 176.223 174.600 -0.101 0.000 1.030 318 S CA 0.843 59.072 58.200 0.049 0.000 0.999 318 S CB -0.341 62.822 63.200 -0.062 0.000 0.844 318 S HN 0.442 nan 8.310 nan 0.000 0.459 319 H N 0.267 119.337 119.070 -0.000 0.000 2.428 319 H HA 0.062 4.564 4.556 -0.090 0.000 0.296 319 H C 2.192 177.460 175.328 -0.101 0.000 1.062 319 H CA 1.031 57.048 56.048 -0.053 0.000 1.350 319 H CB -0.406 29.316 29.762 -0.067 0.000 1.403 319 H HN 0.234 nan 8.280 nan 0.000 0.533 320 L N 1.384 122.589 121.223 -0.030 0.000 2.046 320 L HA -0.122 4.164 4.340 -0.090 0.000 0.208 320 L C 1.885 178.708 176.870 -0.078 0.000 1.077 320 L CA 1.397 56.112 54.840 -0.209 0.000 0.747 320 L CB -0.534 41.392 42.059 -0.222 0.000 0.896 320 L HN 0.111 nan 8.230 nan 0.000 0.432 321 N N -0.290 118.426 118.700 0.027 0.000 2.188 321 N HA -0.201 4.485 4.740 -0.090 0.000 0.184 321 N C 1.819 177.325 175.510 -0.005 0.000 1.018 321 N CA 1.108 54.227 53.050 0.115 0.000 0.858 321 N CB -0.006 38.494 38.487 0.022 0.000 0.989 321 N HN 0.250 nan 8.380 nan 0.000 0.426 322 K N 0.954 121.296 120.400 -0.096 0.000 2.026 322 K HA -0.151 4.115 4.320 -0.090 0.000 0.208 322 K C 2.031 178.585 176.600 -0.077 0.000 1.048 322 K CA 1.111 57.316 56.287 -0.137 0.000 0.929 322 K CB -0.915 31.516 32.500 -0.115 0.000 0.713 322 K HN 0.166 nan 8.250 nan 0.000 0.439 323 Y N -0.049 120.144 120.300 -0.179 0.000 2.128 323 Y HA -0.179 4.318 4.550 -0.088 0.000 0.284 323 Y C 1.716 177.512 175.900 -0.175 0.000 1.154 323 Y CA 2.132 60.090 58.100 -0.236 0.000 1.149 323 Y CB -0.415 37.800 38.460 -0.408 0.000 0.976 323 Y HN 0.123 nan 8.280 nan 0.000 0.505 324 F N -1.200 118.771 119.950 0.034 0.000 2.365 324 F HA -0.168 4.303 4.527 -0.092 0.000 0.300 324 F C 2.060 177.803 175.800 -0.095 0.000 1.090 324 F CA 0.236 58.190 58.000 -0.076 0.000 1.408 324 F CB -0.075 38.800 39.000 -0.209 0.000 1.060 324 F HN 0.222 nan 8.300 nan 0.000 0.534 325 L N 0.226 121.504 121.223 0.091 0.000 2.072 325 L HA -0.111 4.175 4.340 -0.090 0.000 0.205 325 L C 1.798 178.580 176.870 -0.147 0.000 1.079 325 L CA 1.796 56.627 54.840 -0.014 0.000 0.752 325 L CB -0.591 41.412 42.059 -0.093 0.000 0.906 325 L HN 0.075 nan 8.230 nan 0.000 0.436 326 L N -0.580 120.519 121.223 -0.207 0.000 2.270 326 L HA 0.031 4.317 4.340 -0.090 0.000 0.210 326 L C 0.261 176.943 176.870 -0.313 0.000 1.104 326 L CA 0.367 55.057 54.840 -0.249 0.000 0.804 326 L CB -0.286 41.619 42.059 -0.257 0.000 0.937 326 L HN 0.292 nan 8.230 nan 0.000 0.450 327 N N 1.015 119.474 118.700 -0.402 0.000 2.804 327 N HA 0.134 4.820 4.740 -0.090 0.000 0.251 327 N C -0.890 174.511 175.510 -0.183 0.000 1.250 327 N CA -0.342 52.486 53.050 -0.369 0.000 0.820 327 N CB 1.113 39.195 38.487 -0.675 0.000 1.156 327 N HN -0.008 nan 8.380 nan 0.000 0.512 328 K N 1.959 122.179 120.400 -0.301 0.000 2.511 328 K HA 0.070 4.336 4.320 -0.090 0.000 0.280 328 K C -2.010 174.539 176.600 -0.085 0.000 1.008 328 K CA -0.787 55.236 56.287 -0.439 0.000 1.050 328 K CB 0.113 31.854 32.500 -1.265 0.000 0.889 328 K HN 0.334 nan 8.250 nan 0.000 0.484 329 P HA 0.030 nan 4.420 nan 0.000 0.275 329 P C 0.488 177.937 177.300 0.248 0.000 1.228 329 P CA -0.167 62.933 63.100 0.000 0.000 0.786 329 P CB 0.532 31.932 31.700 -0.499 0.000 0.927 330 T N -1.239 113.413 114.554 0.163 0.000 3.148 330 T HA 0.100 4.396 4.350 -0.090 0.000 0.253 330 T C 0.506 175.262 174.700 0.094 0.000 1.134 330 T CA 0.400 62.608 62.100 0.179 0.000 1.051 330 T CB -0.046 68.908 68.868 0.143 0.000 0.959 330 T HN 0.508 nan 8.240 nan 0.000 0.525 331 K N 0.199 120.617 120.400 0.030 0.000 2.572 331 K HA 0.594 4.860 4.320 -0.090 0.000 0.263 331 K C -2.147 174.394 176.600 -0.099 0.000 0.932 331 K CA -0.898 55.360 56.287 -0.048 0.000 0.838 331 K CB 1.743 34.203 32.500 -0.066 0.000 1.366 331 K HN 0.176 nan 8.250 nan 0.000 0.425 332 I N 4.869 125.360 120.570 -0.132 0.000 2.545 332 I HA 0.359 4.475 4.170 -0.090 0.000 0.292 332 I C -0.645 175.341 176.117 -0.218 0.000 1.040 332 I CA -1.068 60.138 61.300 -0.157 0.000 1.068 332 I CB 1.823 39.719 38.000 -0.174 0.000 1.251 332 I HN 0.408 nan 8.210 nan 0.000 0.424 333 L N 4.540 125.623 121.223 -0.233 0.000 2.307 333 L HA 0.412 4.698 4.340 -0.090 0.000 0.282 333 L C 0.725 177.405 176.870 -0.317 0.000 1.051 333 L CA -0.533 54.083 54.840 -0.374 0.000 0.804 333 L CB 1.587 43.364 42.059 -0.471 0.000 1.197 333 L HN 0.711 nan 8.230 nan 0.000 0.431 334 S N 2.225 117.638 115.700 -0.479 0.000 2.589 334 S HA 0.177 4.593 4.470 -0.090 0.000 0.265 334 S C -1.900 172.440 174.600 -0.433 0.000 1.342 334 S CA -0.915 56.727 58.200 -0.930 0.000 1.005 334 S CB 0.619 62.683 63.200 -1.894 0.000 0.909 334 S HN 0.461 nan 8.310 nan 0.000 0.555 335 P HA 0.001 nan 4.420 nan 0.000 0.231 335 P C 0.660 177.984 177.300 0.039 0.000 1.158 335 P CA 0.850 63.922 63.100 -0.047 0.000 0.763 335 P CB -0.089 31.624 31.700 0.023 0.000 0.805 336 E N -1.871 118.206 120.200 -0.205 0.000 2.268 336 E HA -0.149 4.147 4.350 -0.090 0.000 0.195 336 E C 0.805 177.240 176.600 -0.276 0.000 0.995 336 E CA 0.814 57.071 56.400 -0.237 0.000 0.836 336 E CB -0.376 29.139 29.700 -0.307 0.000 0.763 336 E HN 0.435 nan 8.360 nan 0.000 0.491 337 Y N -1.206 119.010 120.300 -0.140 0.000 2.490 337 Y HA 0.118 4.612 4.550 -0.092 0.000 0.281 337 Y C 0.527 176.468 175.900 0.068 0.000 1.174 337 Y CA -0.055 57.973 58.100 -0.120 0.000 1.295 337 Y CB 0.795 39.071 38.460 -0.307 0.000 1.062 337 Y HN -0.015 nan 8.280 nan 0.000 0.522 338 C N 1.170 120.594 119.300 0.206 0.000 2.944 338 C HA 0.108 4.514 4.460 -0.090 0.000 0.348 338 C C -0.848 174.318 174.990 0.292 0.000 0.862 338 C CA -1.204 57.982 59.018 0.281 0.000 1.131 338 C CB -1.246 26.697 27.740 0.338 0.000 1.552 338 C HN 0.529 nan 8.230 nan 0.000 0.630 339 W N 3.166 124.383 121.300 -0.138 0.000 2.438 339 W HA 0.476 5.081 4.660 -0.092 0.000 0.324 339 W C -0.678 175.356 176.519 -0.809 0.000 1.119 339 W CA 0.194 57.299 57.345 -0.401 0.000 1.221 339 W CB 1.269 30.495 29.460 -0.390 0.000 1.253 339 W HN 0.647 nan 8.180 nan 0.000 0.555 340 D N 4.070 123.081 120.400 -2.315 0.000 2.443 340 D HA 0.108 4.694 4.640 -0.090 0.000 0.221 340 D C 0.516 176.107 176.300 -1.182 0.000 1.097 340 D CA -0.255 52.583 54.000 -1.937 0.000 0.865 340 D CB 0.147 39.572 40.800 -2.291 0.000 1.034 340 D HN 0.348 nan 8.370 nan 0.000 0.511 341 Y N 1.482 121.516 120.300 -0.443 0.000 2.403 341 Y HA -0.184 4.312 4.550 -0.090 0.000 0.291 341 Y C 1.378 177.150 175.900 -0.214 0.000 1.143 341 Y CA 0.620 58.644 58.100 -0.127 0.000 1.257 341 Y CB 0.054 38.446 38.460 -0.114 0.000 0.984 341 Y HN 0.606 nan 8.280 nan 0.000 0.550 342 H N 0.003 119.070 119.070 -0.004 0.000 2.563 342 H HA 0.023 4.525 4.556 -0.091 0.000 0.272 342 H C 1.263 176.576 175.328 -0.025 0.000 1.005 342 H CA 1.045 57.101 56.048 0.013 0.000 1.171 342 H CB -0.285 29.494 29.762 0.029 0.000 1.351 342 H HN 0.521 nan 8.280 nan 0.000 0.602 343 I N -4.026 116.546 120.570 0.004 0.000 3.936 343 I HA 0.480 4.596 4.170 -0.090 0.000 0.330 343 I C 0.917 177.130 176.117 0.159 0.000 1.509 343 I CA -0.095 61.209 61.300 0.007 0.000 1.126 343 I CB 0.343 38.280 38.000 -0.105 0.000 1.115 343 I HN 0.186 nan 8.210 nan 0.000 0.424 344 G N 2.329 111.248 108.800 0.199 0.000 2.584 344 G HA2 -0.166 3.740 3.960 -0.090 0.000 0.229 344 G HA3 -0.166 3.740 3.960 -0.090 0.000 0.229 344 G C -0.999 174.165 174.900 0.441 0.000 1.320 344 G CA -0.167 45.079 45.100 0.244 0.000 0.891 344 G HN 0.261 nan 8.290 nan 0.000 0.573 345 L N 2.253 123.618 121.223 0.237 0.000 2.514 345 L HA 0.426 4.712 4.340 -0.090 0.000 0.257 345 L C -1.608 175.254 176.870 -0.014 0.000 1.101 345 L CA -1.014 53.871 54.840 0.074 0.000 0.911 345 L CB 0.702 42.779 42.059 0.030 0.000 1.162 345 L HN 0.743 nan 8.230 nan 0.000 0.477 346 P HA 0.215 nan 4.420 nan 0.000 0.273 346 P C 0.747 178.018 177.300 -0.049 0.000 1.250 346 P CA -0.282 62.828 63.100 0.016 0.000 0.793 346 P CB 1.152 32.928 31.700 0.127 0.000 1.011 347 A N 1.187 124.000 122.820 -0.011 0.000 1.958 347 A HA -0.228 4.038 4.320 -0.090 0.000 0.221 347 A C 1.707 179.260 177.584 -0.051 0.000 1.178 347 A CA 2.105 54.123 52.037 -0.032 0.000 0.642 347 A CB -1.149 17.840 19.000 -0.018 0.000 0.816 347 A HN 0.584 nan 8.150 nan 0.000 0.453 348 D N -0.211 120.180 120.400 -0.015 0.000 2.264 348 D HA -0.044 4.542 4.640 -0.090 0.000 0.208 348 D C 0.377 176.674 176.300 -0.006 0.000 0.966 348 D CA 0.555 54.542 54.000 -0.020 0.000 0.864 348 D CB -0.168 40.697 40.800 0.109 0.000 0.933 348 D HN 0.301 nan 8.370 nan 0.000 0.499 349 I N 2.026 122.492 120.570 -0.173 0.000 2.278 349 I HA 0.042 4.158 4.170 -0.090 0.000 0.296 349 I C 1.302 177.307 176.117 -0.187 0.000 1.121 349 I CA -0.144 60.975 61.300 -0.301 0.000 1.267 349 I CB 0.921 38.448 38.000 -0.787 0.000 1.447 349 I HN -0.272 nan 8.210 nan 0.000 0.509 350 K N 4.296 124.643 120.400 -0.088 0.000 2.211 350 K HA 0.203 4.469 4.320 -0.090 0.000 0.201 350 K C 0.194 176.752 176.600 -0.070 0.000 1.052 350 K CA 0.459 56.706 56.287 -0.067 0.000 0.973 350 K CB 0.523 33.004 32.500 -0.031 0.000 0.766 350 K HN 0.388 nan 8.250 nan 0.000 0.466 351 L N 0.712 121.884 121.223 -0.086 0.000 2.680 351 L HA 0.221 4.507 4.340 -0.090 0.000 0.260 351 L C -1.352 175.433 176.870 -0.142 0.000 0.975 351 L CA -0.383 54.407 54.840 -0.084 0.000 0.920 351 L CB 1.728 43.755 42.059 -0.052 0.000 1.234 351 L HN -0.282 nan 8.230 nan 0.000 0.429 352 V N 5.517 125.363 119.914 -0.114 0.000 2.585 352 V HA 0.137 4.203 4.120 -0.090 0.000 0.296 352 V C 0.921 176.930 176.094 -0.140 0.000 1.035 352 V CA 0.093 62.317 62.300 -0.126 0.000 1.084 352 V CB 1.028 32.840 31.823 -0.020 0.000 0.953 352 V HN 0.762 nan 8.190 nan 0.000 0.483 353 K N 3.249 123.517 120.400 -0.220 0.000 2.335 353 K HA 0.383 4.649 4.320 -0.090 0.000 0.195 353 K C 0.110 176.714 176.600 0.008 0.000 1.058 353 K CA 0.342 56.537 56.287 -0.154 0.000 0.988 353 K CB 0.388 32.666 32.500 -0.371 0.000 0.880 353 K HN 0.654 nan 8.250 nan 0.000 0.513 354 M N -0.051 119.531 119.600 -0.030 0.000 2.413 354 M HA 0.321 4.747 4.480 -0.090 0.000 0.287 354 M C -1.849 174.422 176.300 -0.049 0.000 1.186 354 M CA -0.340 54.919 55.300 -0.069 0.000 0.927 354 M CB 2.280 34.803 32.600 -0.129 0.000 1.715 354 M HN 0.021 nan 8.290 nan 0.000 0.478 355 S N 1.955 117.619 115.700 -0.060 0.000 2.549 355 S HA 0.786 5.202 4.470 -0.090 0.000 0.280 355 S C -1.544 173.118 174.600 0.104 0.000 1.109 355 S CA -0.807 57.328 58.200 -0.110 0.000 0.905 355 S CB 0.832 63.777 63.200 -0.424 0.000 1.081 355 S HN 0.701 nan 8.310 nan 0.000 0.477 356 W N 1.766 122.961 121.300 -0.174 0.000 2.170 356 W HA 0.336 4.942 4.660 -0.090 0.000 0.342 356 W C 1.655 178.153 176.519 -0.034 0.000 1.294 356 W CA -0.590 56.684 57.345 -0.118 0.000 1.246 356 W CB 0.012 29.397 29.460 -0.125 0.000 1.156 356 W HN 0.747 nan 8.180 nan 0.000 0.572 357 Q N 0.585 120.481 119.800 0.161 0.000 2.204 357 Q HA -0.023 4.263 4.340 -0.090 0.000 0.198 357 Q C 0.737 176.855 176.000 0.198 0.000 0.946 357 Q CA 1.194 57.096 55.803 0.166 0.000 0.859 357 Q CB 0.027 28.819 28.738 0.090 0.000 0.946 357 Q HN 0.600 nan 8.270 nan 0.000 0.474 358 T N -2.162 112.457 114.554 0.109 0.000 2.887 358 T HA 0.449 4.745 4.350 -0.090 0.000 0.288 358 T C -0.484 174.192 174.700 -0.040 0.000 1.021 358 T CA -0.914 61.204 62.100 0.030 0.000 1.000 358 T CB 2.528 71.370 68.868 -0.044 0.000 1.034 358 T HN -0.084 nan 8.240 nan 0.000 0.467 359 K N 1.717 121.908 120.400 -0.348 0.000 2.412 359 K HA 0.185 4.451 4.320 -0.090 0.000 0.281 359 K C -0.467 176.003 176.600 -0.217 0.000 1.027 359 K CA 0.047 56.020 56.287 -0.524 0.000 0.989 359 K CB 0.335 32.300 32.500 -0.891 0.000 0.935 359 K HN 0.711 nan 8.250 nan 0.000 0.475 360 E N 3.057 123.299 120.200 0.071 0.000 2.234 360 E HA 0.200 4.496 4.350 -0.090 0.000 0.266 360 E C -1.200 175.599 176.600 0.331 0.000 0.877 360 E CA -0.895 55.582 56.400 0.128 0.000 0.758 360 E CB 1.023 30.857 29.700 0.223 0.000 1.170 360 E HN 0.396 nan 8.360 nan 0.000 0.415 361 Y N 1.081 121.502 120.300 0.202 0.000 2.334 361 Y HA 0.159 4.656 4.550 -0.089 0.000 0.325 361 Y C 0.812 176.800 175.900 0.147 0.000 1.308 361 Y CA -0.987 57.167 58.100 0.090 0.000 1.389 361 Y CB 0.542 39.049 38.460 0.079 0.000 1.328 361 Y HN 0.463 nan 8.280 nan 0.000 0.532 362 N N 0.762 119.559 118.700 0.161 0.000 2.918 362 N HA 0.325 5.011 4.740 -0.090 0.000 0.270 362 N C -1.782 173.870 175.510 0.237 0.000 1.536 362 N CA -0.030 53.140 53.050 0.200 0.000 0.877 362 N CB 0.353 38.797 38.487 -0.071 0.000 1.190 362 N HN 0.269 nan 8.380 nan 0.000 0.492 363 V N 1.852 121.964 119.914 0.331 0.000 2.732 363 V HA 0.122 4.188 4.120 -0.090 0.000 0.297 363 V C 1.321 177.567 176.094 0.253 0.000 1.060 363 V CA -0.116 62.329 62.300 0.242 0.000 1.038 363 V CB 1.561 33.538 31.823 0.257 0.000 1.003 363 V HN 0.513 nan 8.190 nan 0.000 0.481 364 V N 1.723 121.735 119.914 0.163 0.000 3.305 364 V HA 0.313 4.379 4.120 -0.090 0.000 0.247 364 V C 0.752 176.899 176.094 0.089 0.000 1.426 364 V CA 0.216 62.597 62.300 0.136 0.000 1.162 364 V CB -0.058 31.841 31.823 0.127 0.000 0.961 364 V HN 0.837 nan 8.190 nan 0.000 0.449 365 R N 0.000 120.545 120.500 0.076 0.000 2.786 365 R HA 0.000 4.286 4.340 -0.090 0.000 0.208 365 R CA 0.000 56.133 56.100 0.055 0.000 0.921 365 R CB 0.000 30.323 30.300 0.039 0.000 0.687 365 R HN 0.000 nan 8.270 nan 0.000 0.535