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 2vxm_1_D DATA FIRST_RESID 82 DATA SEQUENCE KLKLSDWFNP FKRPEVVTMT KWKAPVVWEG TYNRAVLDNY YAKQKITVGL DATA SEQUENCE TVFAVGRYIE HYLEEFLTSA NKHFMVGHPV IFYIMVDDVS RMPLIELGPL DATA SEQUENCE RSFKVFKIKP XXXXXXISMM RMKTIGEHIV AHIQHEVDFL FCMDVDQVFQ DATA SEQUENCE DKFGVETLGE SVAQLQAWWY KADPNDFTYE RRKESAAYIP FGEGDFYYRA DATA SEQUENCE AIFGGTPTQV LNITQECFKG ILKDKKNDIE AQWHDESHLN KYFLLNKPTK DATA SEQUENCE ILSPEYCXDY HIGLPAD 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 0.000 176.547 176.600 -0.088 0.000 0.988 82 K CA 0.000 56.296 56.287 0.015 0.000 0.838 82 K CB 0.000 32.514 32.500 0.022 0.000 1.064 83 L N 4.450 125.542 121.223 -0.218 0.000 2.358 83 L HA 0.378 4.719 4.340 0.000 0.000 0.274 83 L C -0.408 176.408 176.870 -0.091 0.000 1.136 83 L CA 0.007 54.615 54.840 -0.387 0.000 0.970 83 L CB -0.036 41.439 42.059 -0.974 0.000 1.314 83 L HN 0.477 nan 8.230 nan 0.000 0.427 84 K N 2.434 122.819 120.400 -0.025 0.000 2.561 84 K HA -0.075 4.245 4.320 0.000 0.000 0.280 84 K C 1.237 177.913 176.600 0.126 0.000 0.975 84 K CA 0.229 56.540 56.287 0.039 0.000 1.024 84 K CB 0.432 32.941 32.500 0.015 0.000 0.883 84 K HN 0.609 nan 8.250 nan 0.000 0.496 85 L N 2.179 123.479 121.223 0.129 0.000 2.021 85 L HA -0.207 4.133 4.340 0.000 0.000 0.215 85 L C 0.749 177.554 176.870 -0.108 0.000 1.074 85 L CA 2.120 57.042 54.840 0.138 0.000 0.760 85 L CB -0.620 41.453 42.059 0.023 0.000 0.889 85 L HN 0.583 nan 8.230 nan 0.000 0.433 86 S N 0.264 115.912 115.700 -0.086 0.000 2.906 86 S HA -0.017 4.453 4.470 0.000 0.000 0.234 86 S C 0.726 175.303 174.600 -0.038 0.000 0.973 86 S CA 0.024 58.157 58.200 -0.113 0.000 1.036 86 S CB -0.331 62.813 63.200 -0.095 0.000 0.798 86 S HN 0.463 nan 8.310 nan 0.000 0.498 87 D N 0.579 121.012 120.400 0.057 0.000 2.354 87 D HA 0.071 4.711 4.640 0.000 0.000 0.209 87 D C 1.134 177.574 176.300 0.233 0.000 1.015 87 D CA 0.300 54.377 54.000 0.128 0.000 0.867 87 D CB 0.200 41.078 40.800 0.130 0.000 0.933 87 D HN 0.743 nan 8.370 nan 0.000 0.520 88 W N -1.323 120.009 121.300 0.053 0.000 1.780 88 W HA 0.384 5.044 4.660 0.000 0.000 0.256 88 W C -1.056 175.508 176.519 0.075 0.000 0.844 88 W CA -0.522 56.858 57.345 0.058 0.000 1.227 88 W CB -0.530 28.964 29.460 0.056 0.000 1.006 88 W HN -0.301 nan 8.180 nan 0.000 0.493 89 F N 3.400 123.035 119.950 -0.525 0.000 2.540 89 F HA 0.512 5.039 4.527 0.000 0.000 0.317 89 F C -0.471 175.171 175.800 -0.263 0.000 1.104 89 F CA -1.160 56.530 58.000 -0.517 0.000 0.913 89 F CB 1.628 40.101 39.000 -0.877 0.000 1.170 89 F HN -0.172 nan 8.300 nan 0.000 0.450 90 N N 6.604 125.404 118.700 0.167 0.000 2.640 90 N HA 0.264 5.004 4.740 0.000 0.000 0.262 90 N C -2.386 173.253 175.510 0.216 0.000 1.174 90 N CA -1.748 51.366 53.050 0.106 0.000 0.791 90 N CB 2.223 40.718 38.487 0.015 0.000 1.279 90 N HN 0.209 nan 8.380 nan 0.000 0.535 91 P HA -0.081 nan 4.420 nan 0.000 0.214 91 P C 1.564 179.024 177.300 0.267 0.000 1.162 91 P CA 0.761 64.017 63.100 0.260 0.000 0.874 91 P CB 0.138 31.927 31.700 0.148 0.000 0.784 92 F N 1.090 121.048 119.950 0.012 0.000 2.101 92 F HA -0.301 4.226 4.527 0.000 0.000 0.298 92 F C 2.495 178.280 175.800 -0.024 0.000 1.076 92 F CA 1.315 59.307 58.000 -0.013 0.000 1.248 92 F CB -0.510 38.481 39.000 -0.016 0.000 0.999 92 F HN -0.047 nan 8.300 nan 0.000 0.488 93 K N -0.451 120.052 120.400 0.172 0.000 2.020 93 K HA -0.182 4.138 4.320 0.000 0.000 0.212 93 K C 0.857 177.456 176.600 -0.000 0.000 1.050 93 K CA 1.093 57.414 56.287 0.057 0.000 0.929 93 K CB -0.211 32.302 32.500 0.023 0.000 0.714 93 K HN 0.005 nan 8.250 nan 0.000 0.443 94 R N 0.956 121.455 120.500 -0.003 0.000 2.937 94 R HA 0.121 4.461 4.340 0.000 0.000 0.264 94 R C -2.011 174.215 176.300 -0.125 0.000 1.334 94 R CA -1.604 54.437 56.100 -0.099 0.000 1.516 94 R CB 0.852 31.075 30.300 -0.130 0.000 1.187 94 R HN 0.170 nan 8.270 nan 0.000 0.609 95 P HA -0.037 nan 4.420 nan 0.000 0.217 95 P C 0.009 177.226 177.300 -0.138 0.000 1.154 95 P CA 0.691 63.721 63.100 -0.117 0.000 0.841 95 P CB 0.512 32.114 31.700 -0.164 0.000 0.790 96 E N 0.552 120.658 120.200 -0.158 0.000 2.441 96 E HA 0.135 4.485 4.350 0.000 0.000 0.210 96 E C 0.149 176.641 176.600 -0.180 0.000 1.306 96 E CA -0.050 56.266 56.400 -0.140 0.000 1.307 96 E CB -0.942 28.688 29.700 -0.117 0.000 1.297 96 E HN 0.222 nan 8.360 nan 0.000 0.440 97 V N -4.815 114.962 119.914 -0.229 0.000 3.077 97 V HA 0.316 4.436 4.120 0.000 0.000 0.299 97 V C -0.060 175.995 176.094 -0.065 0.000 1.276 97 V CA -1.374 60.757 62.300 -0.281 0.000 0.993 97 V CB 1.843 32.964 31.823 -1.171 0.000 1.076 97 V HN -0.266 nan 8.190 nan 0.000 0.434 98 V N 3.095 123.160 119.914 0.252 0.000 2.382 98 V HA 0.109 4.229 4.120 0.000 0.000 0.250 98 V C 1.850 178.209 176.094 0.442 0.000 1.069 98 V CA 1.142 63.654 62.300 0.353 0.000 1.130 98 V CB -0.300 31.838 31.823 0.525 0.000 1.165 98 V HN 1.205 nan 8.190 nan 0.000 0.483 99 T N 1.017 115.724 114.554 0.254 0.000 3.169 99 T HA 0.397 4.747 4.350 0.000 0.000 0.250 99 T C 0.067 174.824 174.700 0.095 0.000 1.111 99 T CA -0.040 62.240 62.100 0.299 0.000 1.010 99 T CB -0.128 68.875 68.868 0.225 0.000 0.984 99 T HN 0.502 nan 8.240 nan 0.000 0.537 100 M N 1.662 121.293 119.600 0.050 0.000 2.523 100 M HA 0.400 4.880 4.480 0.000 0.000 0.287 100 M C -0.989 175.248 176.300 -0.105 0.000 1.160 100 M CA -0.338 54.898 55.300 -0.107 0.000 0.902 100 M CB 1.961 34.460 32.600 -0.168 0.000 1.752 100 M HN 0.206 nan 8.290 nan 0.000 0.504 101 T N -0.449 113.920 114.554 -0.309 0.000 2.902 101 T HA 0.361 4.711 4.350 0.000 0.000 0.280 101 T C 0.728 175.185 174.700 -0.406 0.000 0.992 101 T CA -0.420 61.378 62.100 -0.504 0.000 1.015 101 T CB 1.288 69.266 68.868 -1.482 0.000 1.044 101 T HN 0.909 nan 8.240 nan 0.000 0.520 102 K N -0.003 120.249 120.400 -0.247 0.000 2.442 102 K HA -0.102 4.218 4.320 0.000 0.000 0.199 102 K C 0.601 177.279 176.600 0.130 0.000 1.044 102 K CA 1.027 57.322 56.287 0.014 0.000 0.941 102 K CB -0.238 32.355 32.500 0.155 0.000 0.759 102 K HN 0.912 nan 8.250 nan 0.000 0.472 103 W N 0.578 121.943 121.300 0.108 0.000 2.771 103 W HA 0.453 5.114 4.660 0.000 0.000 0.412 103 W C -0.630 175.926 176.519 0.062 0.000 0.965 103 W CA -0.862 56.531 57.345 0.080 0.000 2.045 103 W CB 0.546 30.060 29.460 0.090 0.000 1.176 103 W HN -0.152 nan 8.180 nan 0.000 0.634 104 K N -0.251 120.102 120.400 -0.077 0.000 3.379 104 K HA -0.177 4.143 4.320 0.000 0.000 0.300 104 K C 0.069 176.618 176.600 -0.086 0.000 1.302 104 K CA 1.176 57.428 56.287 -0.058 0.000 0.877 104 K CB -1.955 30.579 32.500 0.057 0.000 1.343 104 K HN 0.477 nan 8.250 nan 0.000 0.488 105 A N 1.987 124.641 122.820 -0.277 0.000 2.274 105 A HA 0.532 4.852 4.320 0.000 0.000 0.309 105 A C -2.087 175.400 177.584 -0.161 0.000 1.226 105 A CA -1.310 50.653 52.037 -0.124 0.000 0.853 105 A CB 0.501 19.477 19.000 -0.039 0.000 1.146 105 A HN -0.070 nan 8.150 nan 0.000 0.518 106 P HA 0.144 nan 4.420 nan 0.000 0.271 106 P C -0.490 176.853 177.300 0.072 0.000 1.220 106 P CA 0.142 63.160 63.100 -0.137 0.000 0.768 106 P CB 1.045 32.769 31.700 0.040 0.000 0.848 107 V N 5.118 125.089 119.914 0.094 0.000 2.217 107 V HA 0.032 4.152 4.120 0.000 0.000 0.264 107 V C 0.637 176.969 176.094 0.396 0.000 1.107 107 V CA -0.772 61.623 62.300 0.158 0.000 0.913 107 V CB 0.824 32.720 31.823 0.121 0.000 1.153 107 V HN 0.293 nan 8.190 nan 0.000 0.469 108 V N 3.858 124.021 119.914 0.414 0.000 2.479 108 V HA -0.053 4.067 4.120 0.000 0.000 0.284 108 V C 0.011 176.260 176.094 0.258 0.000 0.981 108 V CA 0.525 63.063 62.300 0.396 0.000 1.139 108 V CB -0.805 31.148 31.823 0.216 0.000 0.947 108 V HN 0.754 nan 8.190 nan 0.000 0.468 109 W N 2.216 123.705 121.300 0.314 0.000 2.655 109 W HA 0.550 5.210 4.660 0.000 0.000 0.358 109 W C 0.363 177.007 176.519 0.209 0.000 1.100 109 W CA -1.034 56.433 57.345 0.205 0.000 1.195 109 W CB 0.827 30.364 29.460 0.128 0.000 1.403 109 W HN 0.471 nan 8.180 nan 0.000 0.589 110 E N 0.990 121.407 120.200 0.362 0.000 2.558 110 E HA 0.302 4.652 4.350 0.000 0.000 0.255 110 E C 0.597 177.176 176.600 -0.035 0.000 0.968 110 E CA 1.313 57.803 56.400 0.148 0.000 0.939 110 E CB 0.021 29.760 29.700 0.066 0.000 0.921 110 E HN 0.654 nan 8.360 nan 0.000 0.477 111 G N 3.942 112.524 108.800 -0.364 0.000 2.381 111 G HA2 -0.220 3.740 3.960 0.000 0.000 0.281 111 G HA3 -0.220 3.740 3.960 0.000 0.000 0.281 111 G C 0.488 175.199 174.900 -0.315 0.000 0.984 111 G CA 0.836 45.687 45.100 -0.415 0.000 1.339 111 G HN 1.175 nan 8.290 nan 0.000 0.485 112 T N -2.623 111.636 114.554 -0.492 0.000 3.333 112 T HA 0.379 4.729 4.350 0.000 0.000 0.289 112 T C 0.234 174.644 174.700 -0.484 0.000 0.866 112 T CA 0.827 62.770 62.100 -0.261 0.000 0.872 112 T CB -0.010 68.854 68.868 -0.006 0.000 1.227 112 T HN 1.778 nan 8.240 nan 0.000 0.676 113 Y N -0.018 120.110 120.300 -0.287 0.000 2.536 113 Y HA 0.817 5.367 4.550 0.000 0.000 0.347 113 Y C -0.630 175.279 175.900 0.014 0.000 1.000 113 Y CA -1.804 56.190 58.100 -0.177 0.000 1.051 113 Y CB 1.080 39.542 38.460 0.002 0.000 1.259 113 Y HN -0.078 nan 8.280 nan 0.000 0.468 114 N N 2.959 121.820 118.700 0.269 0.000 2.816 114 N HA 0.167 4.907 4.740 0.000 0.000 0.236 114 N C 0.776 176.443 175.510 0.261 0.000 1.076 114 N CA -0.188 52.974 53.050 0.186 0.000 0.902 114 N CB 0.616 39.182 38.487 0.132 0.000 1.149 114 N HN 0.968 nan 8.380 nan 0.000 0.506 115 R N 2.258 122.939 120.500 0.302 0.000 2.096 115 R HA -0.208 4.132 4.340 0.000 0.000 0.240 115 R C 1.796 178.198 176.300 0.170 0.000 1.139 115 R CA 2.124 58.371 56.100 0.245 0.000 0.952 115 R CB -0.038 30.407 30.300 0.242 0.000 0.854 115 R HN 0.549 nan 8.270 nan 0.000 0.436 116 A N 0.135 123.034 122.820 0.131 0.000 1.884 116 A HA -0.217 4.103 4.320 0.000 0.000 0.219 116 A C 2.280 179.927 177.584 0.106 0.000 1.197 116 A CA 2.220 54.315 52.037 0.097 0.000 0.637 116 A CB -0.886 18.156 19.000 0.070 0.000 0.827 116 A HN 0.255 nan 8.150 nan 0.000 0.450 117 V N -0.060 119.924 119.914 0.117 0.000 2.261 117 V HA -0.273 3.847 4.120 0.000 0.000 0.246 117 V C 2.580 178.749 176.094 0.124 0.000 1.047 117 V CA 2.009 64.377 62.300 0.113 0.000 1.015 117 V CB -0.941 30.958 31.823 0.127 0.000 0.642 117 V HN 0.572 nan 8.190 nan 0.000 0.446 118 L N -0.179 121.128 121.223 0.140 0.000 1.990 118 L HA -0.240 4.100 4.340 0.000 0.000 0.213 118 L C 2.535 179.534 176.870 0.214 0.000 1.072 118 L CA 1.880 56.790 54.840 0.118 0.000 0.755 118 L CB -0.888 41.227 42.059 0.095 0.000 0.889 118 L HN 0.364 nan 8.230 nan 0.000 0.432 119 D N -0.050 120.494 120.400 0.239 0.000 2.126 119 D HA -0.259 4.381 4.640 0.000 0.000 0.190 119 D C 1.826 178.267 176.300 0.237 0.000 1.001 119 D CA 1.927 56.108 54.000 0.303 0.000 0.841 119 D CB -0.401 40.498 40.800 0.166 0.000 0.949 119 D HN 0.310 nan 8.370 nan 0.000 0.446 120 N N -0.313 118.475 118.700 0.147 0.000 2.036 120 N HA -0.261 4.479 4.740 0.000 0.000 0.195 120 N C 1.896 177.475 175.510 0.116 0.000 1.037 120 N CA 1.423 54.538 53.050 0.109 0.000 0.855 120 N CB -0.578 37.963 38.487 0.090 0.000 1.033 120 N HN 0.183 nan 8.380 nan 0.000 0.423 121 Y N 0.180 120.453 120.300 -0.045 0.000 2.040 121 Y HA -0.302 4.248 4.550 0.000 0.000 0.275 121 Y C 1.875 177.672 175.900 -0.172 0.000 1.171 121 Y CA 2.079 60.077 58.100 -0.170 0.000 1.123 121 Y CB -1.137 37.103 38.460 -0.366 0.000 0.963 121 Y HN 0.278 nan 8.280 nan 0.000 0.493 122 Y N -0.482 119.699 120.300 -0.198 0.000 2.200 122 Y HA -0.151 4.399 4.550 0.000 0.000 0.290 122 Y C 2.720 178.562 175.900 -0.097 0.000 1.137 122 Y CA 1.015 58.934 58.100 -0.301 0.000 1.163 122 Y CB -0.803 37.475 38.460 -0.303 0.000 0.988 122 Y HN 0.242 nan 8.280 nan 0.000 0.518 123 A N 0.611 123.573 122.820 0.236 0.000 1.917 123 A HA -0.292 4.028 4.320 0.000 0.000 0.219 123 A C 2.066 179.679 177.584 0.049 0.000 1.182 123 A CA 2.210 54.345 52.037 0.163 0.000 0.633 123 A CB -0.572 18.486 19.000 0.096 0.000 0.819 123 A HN 0.445 nan 8.150 nan 0.000 0.448 124 K N -1.107 119.290 120.400 -0.006 0.000 2.097 124 K HA -0.161 4.159 4.320 0.000 0.000 0.206 124 K C 2.295 178.858 176.600 -0.062 0.000 1.049 124 K CA 1.581 57.849 56.287 -0.032 0.000 0.933 124 K CB -0.149 32.330 32.500 -0.036 0.000 0.717 124 K HN 0.451 nan 8.250 nan 0.000 0.442 125 Q N 0.982 120.702 119.800 -0.134 0.000 2.167 125 Q HA -0.047 4.294 4.340 0.000 0.000 0.202 125 Q C -0.396 175.592 176.000 -0.020 0.000 0.970 125 Q CA 1.160 56.894 55.803 -0.115 0.000 0.855 125 Q CB 0.075 28.704 28.738 -0.181 0.000 0.911 125 Q HN 0.114 nan 8.270 nan 0.000 0.438 126 K N 0.134 120.544 120.400 0.017 0.000 3.181 126 K HA -0.155 4.165 4.320 0.000 0.000 0.269 126 K C -0.374 176.251 176.600 0.042 0.000 1.097 126 K CA 0.449 56.758 56.287 0.037 0.000 0.783 126 K CB -2.208 30.303 32.500 0.018 0.000 1.267 126 K HN 0.335 nan 8.250 nan 0.000 0.484 127 I N -1.906 118.698 120.570 0.057 0.000 2.713 127 I HA 0.456 4.626 4.170 0.000 0.000 0.300 127 I C 0.041 176.177 176.117 0.031 0.000 1.009 127 I CA 0.263 61.595 61.300 0.054 0.000 1.305 127 I CB 1.317 39.375 38.000 0.097 0.000 1.430 127 I HN 0.097 nan 8.210 nan 0.000 0.546 128 T N 4.687 119.268 114.554 0.044 0.000 2.861 128 T HA 0.624 4.975 4.350 0.000 0.000 0.287 128 T C -0.316 174.436 174.700 0.088 0.000 1.003 128 T CA -0.467 61.656 62.100 0.039 0.000 0.977 128 T CB 1.933 70.823 68.868 0.037 0.000 0.996 128 T HN 0.514 nan 8.240 nan 0.000 0.448 129 V N 1.946 121.910 119.914 0.082 0.000 2.513 129 V HA 0.852 4.972 4.120 0.000 0.000 0.299 129 V C 0.669 176.927 176.094 0.274 0.000 1.035 129 V CA -0.673 61.750 62.300 0.204 0.000 0.889 129 V CB 1.822 33.728 31.823 0.138 0.000 0.988 129 V HN 1.068 nan 8.190 nan 0.000 0.440 130 G N 2.621 111.646 108.800 0.375 0.000 2.489 130 G HA2 0.761 4.721 3.960 0.000 0.000 0.327 130 G HA3 0.761 4.721 3.960 0.000 0.000 0.327 130 G C -1.515 173.670 174.900 0.474 0.000 1.189 130 G CA -0.680 44.683 45.100 0.438 0.000 0.962 130 G HN 0.760 nan 8.290 nan 0.000 0.486 131 L N 1.292 122.771 121.223 0.427 0.000 2.528 131 L HA 0.540 4.880 4.340 0.000 0.000 0.267 131 L C 0.066 177.178 176.870 0.402 0.000 0.961 131 L CA -0.696 54.320 54.840 0.293 0.000 0.866 131 L CB 2.012 44.026 42.059 -0.075 0.000 1.248 131 L HN 0.739 nan 8.230 nan 0.000 0.404 132 T N 1.506 116.240 114.554 0.301 0.000 2.882 132 T HA 0.637 4.987 4.350 0.000 0.000 0.287 132 T C -0.554 174.280 174.700 0.223 0.000 0.992 132 T CA -0.684 61.587 62.100 0.286 0.000 1.076 132 T CB 1.968 70.958 68.868 0.203 0.000 0.961 132 T HN 0.435 nan 8.240 nan 0.000 0.490 133 V N 3.494 123.527 119.914 0.198 0.000 2.752 133 V HA 0.596 4.716 4.120 0.000 0.000 0.302 133 V C -1.981 174.143 176.094 0.051 0.000 1.133 133 V CA -1.056 61.294 62.300 0.085 0.000 0.919 133 V CB 1.439 33.236 31.823 -0.043 0.000 1.026 133 V HN 0.891 nan 8.190 nan 0.000 0.429 134 F N 5.181 125.063 119.950 -0.112 0.000 2.415 134 F HA 0.841 5.368 4.527 0.000 0.000 0.348 134 F C 0.590 176.323 175.800 -0.113 0.000 1.119 134 F CA -0.330 57.621 58.000 -0.082 0.000 1.069 134 F CB 2.079 41.026 39.000 -0.088 0.000 1.124 134 F HN 0.672 nan 8.300 nan 0.000 0.472 135 A N 3.995 126.847 122.820 0.053 0.000 2.410 135 A HA 0.743 5.063 4.320 0.000 0.000 0.289 135 A C -1.342 176.305 177.584 0.106 0.000 1.200 135 A CA -0.590 51.495 52.037 0.080 0.000 0.751 135 A CB 0.493 19.546 19.000 0.089 0.000 1.161 135 A HN 0.488 nan 8.150 nan 0.000 0.459 136 V N 2.385 122.377 119.914 0.130 0.000 2.547 136 V HA 0.752 4.873 4.120 0.000 0.000 0.299 136 V C 1.451 177.683 176.094 0.230 0.000 1.040 136 V CA 0.551 62.940 62.300 0.147 0.000 0.913 136 V CB 0.780 32.666 31.823 0.105 0.000 0.992 136 V HN 1.846 nan 8.190 nan 0.000 0.449 137 G N 3.803 112.698 108.800 0.157 0.000 2.698 137 G HA2 -0.319 3.641 3.960 0.000 0.000 0.337 137 G HA3 -0.319 3.641 3.960 0.000 0.000 0.337 137 G C 0.963 175.951 174.900 0.147 0.000 1.196 137 G CA 0.802 45.988 45.100 0.143 0.000 0.965 137 G HN 0.599 nan 8.290 nan 0.000 0.550 138 R N 0.347 120.940 120.500 0.155 0.000 2.317 138 R HA 0.245 4.585 4.340 0.000 0.000 0.208 138 R C 2.056 178.433 176.300 0.128 0.000 0.914 138 R CA 0.535 56.700 56.100 0.108 0.000 1.060 138 R CB -0.311 30.029 30.300 0.067 0.000 1.015 138 R HN 0.673 nan 8.270 nan 0.000 0.498 139 Y N -0.161 120.247 120.300 0.180 0.000 2.475 139 Y HA 0.026 4.576 4.550 0.000 0.000 0.289 139 Y C 2.077 178.115 175.900 0.230 0.000 1.121 139 Y CA 0.585 58.847 58.100 0.272 0.000 1.257 139 Y CB -0.031 38.532 38.460 0.173 0.000 1.026 139 Y HN -0.061 nan 8.280 nan 0.000 0.555 140 I N 0.063 120.788 120.570 0.259 0.000 2.113 140 I HA -0.227 3.943 4.170 0.000 0.000 0.238 140 I C 0.356 176.527 176.117 0.091 0.000 1.070 140 I CA 1.255 62.645 61.300 0.150 0.000 1.332 140 I CB -0.423 37.628 38.000 0.085 0.000 1.044 140 I HN 0.115 nan 8.210 nan 0.000 0.402 141 E N 0.364 120.579 120.200 0.026 0.000 1.979 141 E HA 0.197 4.547 4.350 0.000 0.000 0.285 141 E C -0.257 176.221 176.600 -0.204 0.000 1.188 141 E CA 0.237 56.581 56.400 -0.093 0.000 1.214 141 E CB -0.083 29.529 29.700 -0.146 0.000 1.210 141 E HN 0.452 nan 8.360 nan 0.000 0.477 142 H N -1.361 117.643 119.070 -0.111 0.000 1.811 142 H HA 0.045 4.601 4.556 0.000 0.000 0.116 142 H C -0.102 174.913 175.328 -0.522 0.000 0.940 142 H CA 0.187 56.028 56.048 -0.345 0.000 0.424 142 H CB 0.220 29.718 29.762 -0.440 0.000 0.324 142 H HN 0.334 nan 8.280 nan 0.000 0.220 143 Y N -1.525 118.884 120.300 0.182 0.000 2.557 143 Y HA 0.066 4.616 4.550 0.000 0.000 0.275 143 Y C 1.482 177.486 175.900 0.175 0.000 1.163 143 Y CA 0.108 58.308 58.100 0.167 0.000 1.086 143 Y CB 0.158 38.716 38.460 0.164 0.000 1.338 143 Y HN 0.026 nan 8.280 nan 0.000 0.534 144 L N 1.724 123.132 121.223 0.309 0.000 2.129 144 L HA -0.212 4.128 4.340 0.000 0.000 0.212 144 L C 2.058 179.048 176.870 0.200 0.000 1.087 144 L CA 2.147 57.131 54.840 0.241 0.000 0.757 144 L CB -0.368 41.781 42.059 0.150 0.000 0.896 144 L HN 0.382 nan 8.230 nan 0.000 0.434 145 E N -0.862 119.417 120.200 0.132 0.000 2.076 145 E HA -0.249 4.101 4.350 0.000 0.000 0.190 145 E C 2.059 178.707 176.600 0.079 0.000 0.979 145 E CA 0.936 57.379 56.400 0.072 0.000 0.807 145 E CB -0.068 29.650 29.700 0.030 0.000 0.761 145 E HN 0.705 nan 8.360 nan 0.000 0.454 146 E N -0.353 119.924 120.200 0.129 0.000 2.208 146 E HA -0.172 4.178 4.350 0.000 0.000 0.193 146 E C 1.814 178.518 176.600 0.173 0.000 0.988 146 E CA 0.593 57.072 56.400 0.132 0.000 0.828 146 E CB -0.210 29.585 29.700 0.158 0.000 0.763 146 E HN 0.278 nan 8.360 nan 0.000 0.478 147 F N 1.305 121.317 119.950 0.104 0.000 2.084 147 F HA -0.116 4.411 4.527 0.000 0.000 0.296 147 F C 1.705 177.511 175.800 0.009 0.000 1.111 147 F CA 1.427 59.493 58.000 0.111 0.000 1.224 147 F CB -0.367 38.688 39.000 0.090 0.000 0.991 147 F HN -0.007 nan 8.300 nan 0.000 0.471 148 L N -0.171 120.836 121.223 -0.360 0.000 2.046 148 L HA -0.227 4.113 4.340 0.000 0.000 0.208 148 L C 2.354 178.944 176.870 -0.467 0.000 1.077 148 L CA 1.839 56.306 54.840 -0.622 0.000 0.747 148 L CB -1.320 40.563 42.059 -0.293 0.000 0.896 148 L HN 0.186 nan 8.230 nan 0.000 0.432 149 T N -0.646 113.775 114.554 -0.222 0.000 2.746 149 T HA -0.175 4.175 4.350 0.000 0.000 0.267 149 T C 2.135 176.712 174.700 -0.205 0.000 1.039 149 T CA 1.686 63.691 62.100 -0.158 0.000 1.142 149 T CB -0.279 68.551 68.868 -0.064 0.000 0.866 149 T HN 0.552 nan 8.240 nan 0.000 0.444 150 S N 2.138 117.741 115.700 -0.162 0.000 2.368 150 S HA 0.078 4.548 4.470 0.000 0.000 0.224 150 S C 2.464 176.821 174.600 -0.406 0.000 1.029 150 S CA 0.790 58.928 58.200 -0.104 0.000 0.988 150 S CB -0.683 62.660 63.200 0.238 0.000 0.838 150 S HN 0.502 nan 8.310 nan 0.000 0.462 151 A N 2.474 124.890 122.820 -0.673 0.000 2.019 151 A HA -0.079 4.241 4.320 0.000 0.000 0.219 151 A C 2.079 179.417 177.584 -0.410 0.000 1.164 151 A CA 1.731 53.129 52.037 -1.064 0.000 0.644 151 A CB -1.094 17.187 19.000 -1.198 0.000 0.805 151 A HN 0.622 nan 8.150 nan 0.000 0.449 152 N N -0.357 118.156 118.700 -0.312 0.000 2.270 152 N HA -0.123 4.617 4.740 0.000 0.000 0.181 152 N C 1.598 177.009 175.510 -0.165 0.000 1.016 152 N CA 1.776 54.780 53.050 -0.077 0.000 0.870 152 N CB -0.223 38.201 38.487 -0.106 0.000 0.979 152 N HN 0.547 nan 8.380 nan 0.000 0.431 153 K N -1.245 118.956 120.400 -0.331 0.000 2.044 153 K HA -0.044 4.276 4.320 0.000 0.000 0.204 153 K C 1.179 177.496 176.600 -0.472 0.000 1.049 153 K CA 1.114 57.118 56.287 -0.471 0.000 0.945 153 K CB 0.004 32.061 32.500 -0.738 0.000 0.724 153 K HN 0.365 nan 8.250 nan 0.000 0.440 154 H N -1.856 117.139 119.070 -0.124 0.000 2.788 154 H HA 0.035 4.591 4.556 0.000 0.000 0.262 154 H C -0.172 175.131 175.328 -0.040 0.000 0.968 154 H CA -0.328 55.695 56.048 -0.042 0.000 1.218 154 H CB -0.135 29.674 29.762 0.080 0.000 1.443 154 H HN 0.054 nan 8.280 nan 0.000 0.478 155 F N 4.535 124.301 119.950 -0.307 0.000 2.518 155 F HA 0.031 4.558 4.527 0.000 0.000 0.375 155 F C 0.765 176.534 175.800 -0.052 0.000 1.097 155 F CA -0.373 57.490 58.000 -0.229 0.000 1.108 155 F CB 0.022 38.758 39.000 -0.440 0.000 1.078 155 F HN 0.061 nan 8.300 nan 0.000 0.564 156 M N 5.201 124.475 119.600 -0.543 0.000 2.175 156 M HA -0.204 4.276 4.480 0.000 0.000 0.192 156 M C -0.449 175.747 176.300 -0.174 0.000 0.473 156 M CA 0.320 55.359 55.300 -0.434 0.000 0.414 156 M CB -2.747 29.379 32.600 -0.789 0.000 1.069 156 M HN 0.139 nan 8.290 nan 0.000 0.933 157 V N 0.095 119.960 119.914 -0.083 0.000 2.872 157 V HA 0.401 4.521 4.120 0.000 0.000 0.307 157 V C 1.770 177.801 176.094 -0.105 0.000 1.072 157 V CA 1.342 63.599 62.300 -0.072 0.000 1.148 157 V CB 1.080 32.878 31.823 -0.042 0.000 0.954 157 V HN 1.016 nan 8.190 nan 0.000 0.490 158 G N 2.112 110.820 108.800 -0.153 0.000 2.179 158 G HA2 -0.198 3.762 3.960 0.000 0.000 0.260 158 G HA3 -0.198 3.762 3.960 0.000 0.000 0.260 158 G C 0.106 174.754 174.900 -0.421 0.000 0.977 158 G CA 0.277 45.213 45.100 -0.273 0.000 0.641 158 G HN 0.803 nan 8.290 nan 0.000 0.533 159 H N -0.110 118.894 119.070 -0.111 0.000 2.690 159 H HA 0.401 4.957 4.556 0.000 0.000 0.368 159 H C -2.665 172.583 175.328 -0.133 0.000 1.150 159 H CA -1.945 54.034 56.048 -0.114 0.000 1.174 159 H CB 2.008 31.684 29.762 -0.143 0.000 1.684 159 H HN -0.022 nan 8.280 nan 0.000 0.538 160 P HA 0.004 nan 4.420 nan 0.000 0.262 160 P C -0.638 176.612 177.300 -0.084 0.000 1.199 160 P CA 0.247 63.316 63.100 -0.051 0.000 0.763 160 P CB 0.505 32.189 31.700 -0.026 0.000 0.790 161 V N 6.118 125.926 119.914 -0.176 0.000 2.656 161 V HA 0.436 4.557 4.120 0.000 0.000 0.307 161 V C 0.051 175.882 176.094 -0.438 0.000 1.051 161 V CA -0.523 61.628 62.300 -0.248 0.000 0.893 161 V CB 2.105 33.750 31.823 -0.296 0.000 0.999 161 V HN 0.365 nan 8.190 nan 0.000 0.426 162 I N 4.403 124.744 120.570 -0.383 0.000 2.406 162 I HA 0.483 4.653 4.170 0.000 0.000 0.290 162 I C -1.054 174.743 176.117 -0.532 0.000 0.999 162 I CA -0.286 60.718 61.300 -0.492 0.000 1.124 162 I CB 1.778 39.510 38.000 -0.446 0.000 1.289 162 I HN 0.445 nan 8.210 nan 0.000 0.441 163 F N 5.477 125.275 119.950 -0.252 0.000 2.404 163 F HA 0.377 4.904 4.527 0.000 0.000 0.354 163 F C -0.516 175.178 175.800 -0.178 0.000 1.122 163 F CA -0.691 57.245 58.000 -0.106 0.000 1.080 163 F CB 0.835 39.851 39.000 0.028 0.000 1.131 163 F HN 0.302 nan 8.300 nan 0.000 0.471 164 Y N 4.561 125.022 120.300 0.269 0.000 2.504 164 Y HA 0.421 4.971 4.550 0.000 0.000 0.339 164 Y C 0.068 176.016 175.900 0.079 0.000 0.974 164 Y CA -0.669 57.525 58.100 0.156 0.000 1.232 164 Y CB 0.431 38.992 38.460 0.168 0.000 1.108 164 Y HN 0.372 nan 8.280 nan 0.000 0.509 165 I N 4.926 125.562 120.570 0.111 0.000 2.297 165 I HA 0.210 4.380 4.170 0.000 0.000 0.291 165 I C -0.461 175.577 176.117 -0.131 0.000 1.033 165 I CA -0.483 60.812 61.300 -0.009 0.000 1.253 165 I CB 0.745 38.724 38.000 -0.035 0.000 1.396 165 I HN 0.468 nan 8.210 nan 0.000 0.476 166 M N 8.139 127.536 119.600 -0.338 0.000 2.111 166 M HA 0.268 4.748 4.480 0.000 0.000 0.351 166 M C -0.194 175.919 176.300 -0.312 0.000 1.214 166 M CA -0.396 54.586 55.300 -0.529 0.000 1.120 166 M CB 0.784 32.415 32.600 -1.615 0.000 1.443 166 M HN 0.404 nan 8.290 nan 0.000 0.429 167 V N 0.122 119.955 119.914 -0.135 0.000 3.177 167 V HA 0.727 4.847 4.120 0.000 0.000 0.319 167 V C 0.451 176.541 176.094 -0.006 0.000 1.125 167 V CA -0.607 61.663 62.300 -0.049 0.000 1.029 167 V CB 1.780 33.580 31.823 -0.038 0.000 1.119 167 V HN 0.761 nan 8.190 nan 0.000 0.452 168 D N -0.689 119.726 120.400 0.026 0.000 2.380 168 D HA 0.115 4.755 4.640 0.000 0.000 0.212 168 D C 0.039 176.358 176.300 0.031 0.000 1.021 168 D CA 0.576 54.601 54.000 0.042 0.000 0.884 168 D CB 0.474 41.311 40.800 0.061 0.000 1.001 168 D HN 0.680 nan 8.370 nan 0.000 0.506 169 D N -0.198 120.214 120.400 0.021 0.000 2.542 169 D HA 0.201 4.841 4.640 0.000 0.000 0.252 169 D C 0.552 176.847 176.300 -0.008 0.000 1.222 169 D CA -0.650 53.357 54.000 0.011 0.000 0.895 169 D CB 2.183 42.991 40.800 0.014 0.000 1.207 169 D HN -0.239 nan 8.370 nan 0.000 0.558 170 V N 2.805 122.710 119.914 -0.016 0.000 3.444 170 V HA -0.063 4.057 4.120 0.000 0.000 0.271 170 V C 1.933 177.999 176.094 -0.047 0.000 1.188 170 V CA 1.509 63.785 62.300 -0.040 0.000 1.168 170 V CB -0.876 30.922 31.823 -0.041 0.000 0.810 170 V HN 0.626 nan 8.190 nan 0.000 0.500 171 S N 0.905 116.586 115.700 -0.032 0.000 2.356 171 S HA -0.092 4.378 4.470 0.000 0.000 0.219 171 S C 2.022 176.599 174.600 -0.038 0.000 1.036 171 S CA 0.354 58.534 58.200 -0.033 0.000 0.965 171 S CB -0.360 62.827 63.200 -0.022 0.000 0.864 171 S HN 0.478 nan 8.310 nan 0.000 0.471 172 R N 0.566 121.049 120.500 -0.029 0.000 2.170 172 R HA 0.072 4.412 4.340 0.000 0.000 0.242 172 R C 0.757 177.032 176.300 -0.042 0.000 1.145 172 R CA 0.875 56.958 56.100 -0.030 0.000 0.984 172 R CB -0.750 29.542 30.300 -0.014 0.000 0.869 172 R HN 0.413 nan 8.270 nan 0.000 0.455 173 M N 3.382 122.949 119.600 -0.054 0.000 2.773 173 M HA -0.041 4.439 4.480 0.000 0.000 0.442 173 M C -2.174 174.066 176.300 -0.100 0.000 1.731 173 M CA -1.196 54.052 55.300 -0.087 0.000 1.110 173 M CB 0.187 32.716 32.600 -0.119 0.000 2.058 173 M HN -0.148 nan 8.290 nan 0.000 0.494 174 P HA 0.170 nan 4.420 nan 0.000 0.266 174 P C -1.041 176.199 177.300 -0.100 0.000 1.586 174 P CA -0.082 62.974 63.100 -0.073 0.000 1.088 174 P CB 0.027 31.703 31.700 -0.041 0.000 1.584 175 L N 5.090 126.234 121.223 -0.130 0.000 2.367 175 L HA 0.359 4.699 4.340 0.000 0.000 0.275 175 L C 1.191 178.063 176.870 0.004 0.000 1.129 175 L CA -0.588 54.160 54.840 -0.154 0.000 0.839 175 L CB 0.403 42.345 42.059 -0.196 0.000 1.133 175 L HN 0.362 nan 8.230 nan 0.000 0.453 176 I N -0.833 119.810 120.570 0.122 0.000 3.023 176 I HA 0.456 4.626 4.170 0.000 0.000 0.312 176 I C -0.383 175.844 176.117 0.183 0.000 1.056 176 I CA -0.927 60.444 61.300 0.118 0.000 1.033 176 I CB 1.740 39.782 38.000 0.070 0.000 1.233 176 I HN 0.485 nan 8.210 nan 0.000 0.462 177 E N 3.401 123.649 120.200 0.081 0.000 2.129 177 E HA 0.360 4.710 4.350 0.000 0.000 0.283 177 E C -0.958 175.636 176.600 -0.010 0.000 1.080 177 E CA -0.400 56.026 56.400 0.044 0.000 0.867 177 E CB 1.195 30.902 29.700 0.012 0.000 1.056 177 E HN 0.412 nan 8.360 nan 0.000 0.404 178 L N 2.306 123.482 121.223 -0.078 0.000 2.395 178 L HA 0.299 4.639 4.340 0.000 0.000 0.269 178 L C 1.157 177.961 176.870 -0.110 0.000 1.133 178 L CA -0.436 54.323 54.840 -0.135 0.000 0.812 178 L CB 0.727 42.586 42.059 -0.333 0.000 1.125 178 L HN 0.592 nan 8.230 nan 0.000 0.452 179 G N 1.732 110.478 108.800 -0.091 0.000 2.494 179 G HA2 0.380 4.340 3.960 0.000 0.000 0.270 179 G HA3 0.380 4.340 3.960 0.000 0.000 0.270 179 G C -2.566 172.274 174.900 -0.100 0.000 1.423 179 G CA -0.952 44.097 45.100 -0.085 0.000 1.055 179 G HN 0.397 nan 8.290 nan 0.000 0.536 180 P HA 0.300 nan 4.420 nan 0.000 0.271 180 P C 0.144 177.379 177.300 -0.107 0.000 1.220 180 P CA 0.025 63.071 63.100 -0.090 0.000 0.768 180 P CB 0.522 32.176 31.700 -0.076 0.000 0.848 181 L N -0.290 120.866 121.223 -0.112 0.000 3.898 181 L HA -0.258 4.082 4.340 0.000 0.000 0.407 181 L C 0.057 176.822 176.870 -0.175 0.000 1.207 181 L CA 0.616 55.382 54.840 -0.123 0.000 0.931 181 L CB -1.364 40.633 42.059 -0.103 0.000 2.014 181 L HN 0.491 nan 8.230 nan 0.000 0.858 182 R N 0.149 120.524 120.500 -0.209 0.000 2.750 182 R HA 0.858 5.198 4.340 0.000 0.000 0.281 182 R C -0.475 175.610 176.300 -0.358 0.000 0.972 182 R CA 0.057 55.969 56.100 -0.314 0.000 0.912 182 R CB 2.255 32.404 30.300 -0.253 0.000 1.187 182 R HN 0.229 nan 8.270 nan 0.000 0.464 183 S N 0.990 116.417 115.700 -0.455 0.000 2.560 183 S HA 0.588 5.059 4.470 0.000 0.000 0.283 183 S C -0.955 173.429 174.600 -0.360 0.000 1.141 183 S CA -1.094 56.842 58.200 -0.440 0.000 0.902 183 S CB 0.446 63.495 63.200 -0.253 0.000 1.104 183 S HN 0.324 nan 8.310 nan 0.000 0.454 184 F N 0.434 120.344 119.950 -0.067 0.000 2.452 184 F HA 0.879 5.406 4.527 0.000 0.000 0.353 184 F C 0.333 176.006 175.800 -0.212 0.000 1.089 184 F CA -1.607 56.343 58.000 -0.085 0.000 1.080 184 F CB 0.524 39.537 39.000 0.021 0.000 1.399 184 F HN 0.804 nan 8.300 nan 0.000 0.492 185 K N 0.661 121.048 120.400 -0.021 0.000 2.651 185 K HA 0.528 4.848 4.320 0.000 0.000 0.259 185 K C -2.210 174.103 176.600 -0.479 0.000 1.017 185 K CA -0.335 55.763 56.287 -0.313 0.000 0.897 185 K CB 1.818 34.098 32.500 -0.368 0.000 1.262 185 K HN 0.572 nan 8.250 nan 0.000 0.460 186 V N 5.140 124.741 119.914 -0.521 0.000 2.567 186 V HA 0.542 4.662 4.120 0.000 0.000 0.289 186 V C -0.516 175.223 176.094 -0.591 0.000 1.049 186 V CA -0.129 61.911 62.300 -0.433 0.000 0.969 186 V CB 0.789 32.437 31.823 -0.292 0.000 0.995 186 V HN 0.569 nan 8.190 nan 0.000 0.471 187 F N 2.708 122.622 119.950 -0.060 0.000 2.578 187 F HA 0.497 5.024 4.527 0.000 0.000 0.311 187 F C 0.064 175.834 175.800 -0.049 0.000 1.094 187 F CA -0.883 57.102 58.000 -0.025 0.000 0.923 187 F CB 2.106 41.089 39.000 -0.028 0.000 1.230 187 F HN 0.257 nan 8.300 nan 0.000 0.450 188 K N 4.948 125.470 120.400 0.204 0.000 2.211 188 K HA 0.623 4.943 4.320 0.000 0.000 0.275 188 K C -0.982 175.678 176.600 0.101 0.000 1.024 188 K CA -0.447 55.901 56.287 0.101 0.000 0.887 188 K CB 0.989 33.537 32.500 0.079 0.000 1.084 188 K HN 0.710 nan 8.250 nan 0.000 0.463 189 I N 0.865 121.477 120.570 0.071 0.000 2.740 189 I HA 0.446 4.616 4.170 0.000 0.000 0.303 189 I C -0.822 175.344 176.117 0.080 0.000 1.044 189 I CA -1.206 60.148 61.300 0.089 0.000 1.064 189 I CB 1.949 40.020 38.000 0.118 0.000 1.249 189 I HN 0.506 nan 8.210 nan 0.000 0.433 190 K N 4.943 125.391 120.400 0.079 0.000 2.267 190 K HA 0.509 4.829 4.320 0.000 0.000 0.282 190 K C -2.210 174.434 176.600 0.074 0.000 1.078 190 K CA -1.197 55.129 56.287 0.065 0.000 0.903 190 K CB 0.450 32.981 32.500 0.052 0.000 1.111 190 K HN 0.532 nan 8.250 nan 0.000 0.475 199 S N 1.600 117.270 115.700 -0.051 0.000 2.402 199 S HA -0.218 4.252 4.470 0.000 0.000 0.233 199 S C 1.713 176.300 174.600 -0.021 0.000 1.030 199 S CA 2.237 60.400 58.200 -0.062 0.000 1.003 199 S CB -0.305 62.885 63.200 -0.017 0.000 0.813 199 S HN 0.382 nan 8.310 nan 0.000 0.477 200 M N 0.342 119.950 119.600 0.015 0.000 2.175 200 M HA -0.025 4.455 4.480 0.000 0.000 0.264 200 M C 1.508 177.951 176.300 0.238 0.000 1.063 200 M CA 1.290 56.652 55.300 0.104 0.000 1.119 200 M CB -0.095 32.500 32.600 -0.008 0.000 1.377 200 M HN 0.220 nan 8.290 nan 0.000 0.415 201 M N -1.029 118.632 119.600 0.102 0.000 2.476 201 M HA 0.018 4.498 4.480 0.000 0.000 0.262 201 M C 1.824 178.128 176.300 0.007 0.000 1.111 201 M CA 1.154 56.501 55.300 0.077 0.000 1.127 201 M CB -0.835 31.805 32.600 0.068 0.000 1.376 201 M HN 0.269 nan 8.290 nan 0.000 0.465 202 R N -0.586 119.851 120.500 -0.105 0.000 2.161 202 R HA 0.103 4.444 4.340 0.000 0.000 0.213 202 R C 2.095 178.239 176.300 -0.260 0.000 1.055 202 R CA 0.731 56.613 56.100 -0.363 0.000 0.996 202 R CB 0.080 29.945 30.300 -0.726 0.000 0.901 202 R HN 0.275 nan 8.270 nan 0.000 0.456 203 M N 0.608 120.139 119.600 -0.115 0.000 2.200 203 M HA -0.110 4.370 4.480 0.000 0.000 0.265 203 M C 2.167 178.408 176.300 -0.099 0.000 1.066 203 M CA 1.422 56.687 55.300 -0.058 0.000 1.127 203 M CB -0.551 32.068 32.600 0.032 0.000 1.379 203 M HN 0.026 nan 8.290 nan 0.000 0.420 204 K N 0.004 120.318 120.400 -0.144 0.000 2.097 204 K HA -0.116 4.204 4.320 0.000 0.000 0.205 204 K C 1.780 178.285 176.600 -0.158 0.000 1.050 204 K CA 1.604 57.702 56.287 -0.316 0.000 0.938 204 K CB 0.064 32.330 32.500 -0.389 0.000 0.718 204 K HN 0.188 nan 8.250 nan 0.000 0.442 205 T N 1.589 116.133 114.554 -0.016 0.000 2.788 205 T HA -0.087 4.263 4.350 0.000 0.000 0.268 205 T C 1.792 176.597 174.700 0.176 0.000 1.044 205 T CA 1.377 63.556 62.100 0.131 0.000 1.139 205 T CB -0.105 68.989 68.868 0.376 0.000 0.867 205 T HN 0.203 nan 8.240 nan 0.000 0.454 206 I N 0.948 121.589 120.570 0.117 0.000 2.252 206 I HA -0.076 4.094 4.170 0.000 0.000 0.245 206 I C 2.849 178.938 176.117 -0.046 0.000 1.102 206 I CA 1.275 62.613 61.300 0.063 0.000 1.385 206 I CB -0.571 37.449 38.000 0.032 0.000 1.064 206 I HN 0.296 nan 8.210 nan 0.000 0.414 207 G N -0.147 108.595 108.800 -0.097 0.000 2.421 207 G HA2 -0.168 3.793 3.960 0.000 0.000 0.217 207 G HA3 -0.168 3.793 3.960 0.000 0.000 0.217 207 G C 1.528 176.318 174.900 -0.184 0.000 1.143 207 G CA 0.253 45.265 45.100 -0.147 0.000 0.784 207 G HN 0.355 nan 8.290 nan 0.000 0.541 208 E N -0.279 119.799 120.200 -0.203 0.000 2.051 208 E HA -0.126 4.225 4.350 0.000 0.000 0.192 208 E C 2.230 178.602 176.600 -0.379 0.000 0.991 208 E CA 0.759 56.988 56.400 -0.285 0.000 0.799 208 E CB -0.106 29.403 29.700 -0.318 0.000 0.748 208 E HN 0.462 nan 8.360 nan 0.000 0.449 209 H N -0.194 118.673 119.070 -0.338 0.000 2.462 209 H HA -0.009 4.547 4.556 0.000 0.000 0.292 209 H C 2.190 177.164 175.328 -0.590 0.000 1.049 209 H CA 0.810 56.513 56.048 -0.575 0.000 1.334 209 H CB 0.136 29.560 29.762 -0.564 0.000 1.404 209 H HN 0.213 nan 8.280 nan 0.000 0.544 210 I N 0.316 120.724 120.570 -0.270 0.000 2.493 210 I HA -0.189 3.981 4.170 0.000 0.000 0.254 210 I C 2.161 178.132 176.117 -0.243 0.000 1.160 210 I CA 0.573 61.720 61.300 -0.255 0.000 1.445 210 I CB 0.108 37.993 38.000 -0.191 0.000 1.086 210 I HN 0.011 nan 8.210 nan 0.000 0.433 211 V N 0.458 120.240 119.914 -0.219 0.000 2.599 211 V HA -0.056 4.064 4.120 0.000 0.000 0.245 211 V C 2.590 178.618 176.094 -0.110 0.000 1.046 211 V CA 1.443 63.648 62.300 -0.159 0.000 1.065 211 V CB -0.618 31.125 31.823 -0.135 0.000 0.703 211 V HN 0.403 nan 8.190 nan 0.000 0.464 212 A N 0.881 123.590 122.820 -0.185 0.000 1.873 212 A HA -0.191 4.129 4.320 0.000 0.000 0.215 212 A C 1.952 179.575 177.584 0.066 0.000 1.186 212 A CA 2.720 54.693 52.037 -0.108 0.000 0.616 212 A CB -0.362 18.496 19.000 -0.236 0.000 0.823 212 A HN 0.913 nan 8.150 nan 0.000 0.442 213 H N -4.971 114.142 119.070 0.071 0.000 2.129 213 H HA 0.288 4.844 4.556 0.000 0.000 0.165 213 H C 1.419 176.804 175.328 0.094 0.000 0.928 213 H CA 0.137 56.278 56.048 0.154 0.000 0.904 213 H CB -0.556 29.329 29.762 0.204 0.000 0.940 213 H HN 0.139 nan 8.280 nan 0.000 0.394 214 I N 2.317 122.917 120.570 0.050 0.000 2.290 214 I HA -0.346 3.824 4.170 0.000 0.000 0.253 214 I C 2.446 178.545 176.117 -0.030 0.000 1.112 214 I CA 2.404 63.729 61.300 0.041 0.000 1.377 214 I CB -0.384 37.418 38.000 -0.329 0.000 1.060 214 I HN 0.590 nan 8.210 nan 0.000 0.428 215 Q N 0.023 119.719 119.800 -0.174 0.000 2.297 215 Q HA -0.170 4.170 4.340 0.000 0.000 0.204 215 Q C 1.222 177.038 176.000 -0.306 0.000 0.962 215 Q CA 1.282 56.909 55.803 -0.293 0.000 0.879 215 Q CB -0.230 28.240 28.738 -0.446 0.000 0.947 215 Q HN 0.598 nan 8.270 nan 0.000 0.462 216 H N 0.013 119.109 119.070 0.043 0.000 2.505 216 H HA 0.276 4.832 4.556 0.000 0.000 0.289 216 H C 0.286 175.662 175.328 0.080 0.000 1.052 216 H CA 0.257 56.335 56.048 0.050 0.000 1.156 216 H CB 0.684 30.479 29.762 0.056 0.000 1.507 216 H HN 0.553 nan 8.280 nan 0.000 0.548 217 E N 0.315 120.623 120.200 0.179 0.000 2.414 217 E HA 0.110 4.460 4.350 0.000 0.000 0.208 217 E C 0.542 177.224 176.600 0.136 0.000 0.820 217 E CA 0.148 56.659 56.400 0.186 0.000 1.143 217 E CB 1.536 31.413 29.700 0.295 0.000 1.150 217 E HN 0.121 nan 8.360 nan 0.000 0.540 218 V N -1.408 118.569 119.914 0.106 0.000 3.102 218 V HA 0.387 4.507 4.120 0.000 0.000 0.312 218 V C -0.545 175.519 176.094 -0.049 0.000 1.135 218 V CA -0.803 61.538 62.300 0.068 0.000 1.022 218 V CB 2.302 34.216 31.823 0.152 0.000 1.056 218 V HN -0.132 nan 8.190 nan 0.000 0.436 219 D N 0.500 120.837 120.400 -0.105 0.000 2.392 219 D HA 0.258 4.898 4.640 0.000 0.000 0.206 219 D C -0.456 175.333 176.300 -0.850 0.000 1.046 219 D CA 1.213 54.970 54.000 -0.404 0.000 0.865 219 D CB 0.687 41.292 40.800 -0.324 0.000 0.969 219 D HN 0.515 nan 8.370 nan 0.000 0.509 220 F N 0.733 120.659 119.950 -0.039 0.000 2.561 220 F HA 0.363 4.890 4.527 0.000 0.000 0.313 220 F C -0.519 175.283 175.800 0.002 0.000 1.126 220 F CA -1.087 56.872 58.000 -0.068 0.000 0.918 220 F CB 2.188 41.130 39.000 -0.097 0.000 1.199 220 F HN -0.308 nan 8.300 nan 0.000 0.444 221 L N 3.354 124.615 121.223 0.064 0.000 2.342 221 L HA 0.744 5.084 4.340 0.000 0.000 0.271 221 L C -1.827 175.009 176.870 -0.056 0.000 1.008 221 L CA -0.620 54.264 54.840 0.073 0.000 0.818 221 L CB 1.506 43.549 42.059 -0.026 0.000 1.296 221 L HN 0.466 nan 8.230 nan 0.000 0.427 222 F N 2.890 122.894 119.950 0.090 0.000 2.579 222 F HA 0.412 4.939 4.527 0.000 0.000 0.325 222 F C -0.487 175.225 175.800 -0.146 0.000 1.162 222 F CA -0.477 57.519 58.000 -0.006 0.000 0.946 222 F CB 1.576 40.648 39.000 0.119 0.000 1.211 222 F HN 0.372 nan 8.300 nan 0.000 0.447 223 C N 5.294 124.451 119.300 -0.240 0.000 2.369 223 C HA 0.753 5.213 4.460 0.000 0.000 0.358 223 C C 0.177 175.009 174.990 -0.264 0.000 1.274 223 C CA -0.645 58.151 59.018 -0.371 0.000 1.935 223 C CB -0.205 27.018 27.740 -0.861 0.000 2.431 223 C HN 0.754 nan 8.230 nan 0.000 0.545 224 M N 1.687 121.219 119.600 -0.113 0.000 2.593 224 M HA 0.331 4.811 4.480 0.000 0.000 0.290 224 M C -1.316 174.873 176.300 -0.185 0.000 1.244 224 M CA -0.473 54.758 55.300 -0.115 0.000 0.857 224 M CB 2.117 34.657 32.600 -0.100 0.000 1.738 224 M HN 0.537 nan 8.290 nan 0.000 0.461 225 D N 0.778 121.065 120.400 -0.187 0.000 2.255 225 D HA 0.184 4.824 4.640 0.000 0.000 0.249 225 D C 0.475 176.504 176.300 -0.452 0.000 1.078 225 D CA -0.075 53.770 54.000 -0.257 0.000 0.896 225 D CB 2.104 42.802 40.800 -0.170 0.000 1.194 225 D HN 0.301 nan 8.370 nan 0.000 0.429 226 V N 2.224 121.846 119.914 -0.487 0.000 2.407 226 V HA -0.165 3.955 4.120 0.000 0.000 0.245 226 V C 0.812 176.719 176.094 -0.310 0.000 1.041 226 V CA 1.553 63.531 62.300 -0.537 0.000 1.040 226 V CB -0.365 31.292 31.823 -0.277 0.000 0.671 226 V HN 0.648 nan 8.190 nan 0.000 0.455 227 D N 0.915 121.018 120.400 -0.495 0.000 2.488 227 D HA -0.045 4.595 4.640 0.000 0.000 0.260 227 D C 0.522 176.697 176.300 -0.207 0.000 1.273 227 D CA 0.181 53.679 54.000 -0.837 0.000 0.912 227 D CB -0.552 39.496 40.800 -1.253 0.000 0.982 227 D HN 0.798 nan 8.370 nan 0.000 0.492 228 Q N -1.711 118.130 119.800 0.069 0.000 2.544 228 Q HA 0.670 5.010 4.340 0.000 0.000 0.291 228 Q C -1.616 174.542 176.000 0.263 0.000 1.068 228 Q CA -1.234 54.730 55.803 0.268 0.000 0.785 228 Q CB 1.891 30.817 28.738 0.314 0.000 1.481 228 Q HN -0.027 nan 8.270 nan 0.000 0.430 229 V N 1.086 121.118 119.914 0.195 0.000 2.888 229 V HA 0.439 4.559 4.120 0.000 0.000 0.309 229 V C -1.185 175.018 176.094 0.181 0.000 1.114 229 V CA -0.766 61.687 62.300 0.254 0.000 0.940 229 V CB 1.907 33.886 31.823 0.261 0.000 1.021 229 V HN 0.711 nan 8.190 nan 0.000 0.426 230 F N 2.848 122.919 119.950 0.201 0.000 2.484 230 F HA 0.325 4.852 4.527 0.000 0.000 0.360 230 F C 1.458 177.350 175.800 0.153 0.000 1.101 230 F CA 0.163 58.293 58.000 0.217 0.000 1.251 230 F CB 0.907 40.114 39.000 0.347 0.000 1.132 230 F HN 0.486 nan 8.300 nan 0.000 0.570 231 Q N 0.573 120.460 119.800 0.145 0.000 2.423 231 Q HA 0.144 4.484 4.340 0.000 0.000 0.231 231 Q C -0.001 175.807 176.000 -0.320 0.000 0.894 231 Q CA 0.640 56.436 55.803 -0.012 0.000 0.938 231 Q CB 0.663 29.405 28.738 0.007 0.000 1.079 231 Q HN 0.629 nan 8.270 nan 0.000 0.552 232 D N -0.231 119.955 120.400 -0.358 0.000 2.732 232 D HA 0.207 4.847 4.640 0.000 0.000 0.292 232 D C -0.635 175.525 176.300 -0.234 0.000 1.135 232 D CA -0.575 53.180 54.000 -0.409 0.000 1.071 232 D CB 1.681 42.389 40.800 -0.152 0.000 1.457 232 D HN -0.313 nan 8.370 nan 0.000 0.547 233 K N 0.993 121.389 120.400 -0.007 0.000 2.447 233 K HA 0.051 4.371 4.320 0.000 0.000 0.281 233 K C -0.293 176.482 176.600 0.291 0.000 1.031 233 K CA 0.204 56.613 56.287 0.203 0.000 1.019 233 K CB -0.047 32.549 32.500 0.160 0.000 0.918 233 K HN 0.309 nan 8.250 nan 0.000 0.476 234 F N 2.895 122.999 119.950 0.257 0.000 2.344 234 F HA 0.263 4.790 4.527 0.000 0.000 0.344 234 F C 0.855 176.675 175.800 0.032 0.000 1.140 234 F CA -0.495 57.685 58.000 0.299 0.000 1.256 234 F CB 0.342 39.679 39.000 0.563 0.000 1.573 234 F HN 0.581 nan 8.300 nan 0.000 0.547 235 G N 0.997 109.825 108.800 0.047 0.000 2.535 235 G HA2 0.240 4.200 3.960 0.000 0.000 0.282 235 G HA3 0.240 4.200 3.960 0.000 0.000 0.282 235 G C 0.812 175.596 174.900 -0.193 0.000 1.350 235 G CA -0.081 44.984 45.100 -0.058 0.000 1.039 235 G HN 0.507 nan 8.290 nan 0.000 0.509 236 V N -0.940 118.854 119.914 -0.201 0.000 3.541 236 V HA 0.040 4.160 4.120 0.000 0.000 0.272 236 V C 1.834 177.732 176.094 -0.328 0.000 1.215 236 V CA 1.677 63.764 62.300 -0.354 0.000 1.176 236 V CB -0.646 30.930 31.823 -0.411 0.000 0.854 236 V HN 0.734 nan 8.190 nan 0.000 0.496 237 E N 2.027 122.029 120.200 -0.330 0.000 2.502 237 E HA -0.109 4.241 4.350 0.000 0.000 0.194 237 E C 1.544 177.897 176.600 -0.412 0.000 1.062 237 E CA 1.221 57.367 56.400 -0.423 0.000 0.867 237 E CB -0.417 28.913 29.700 -0.616 0.000 0.888 237 E HN 0.777 nan 8.360 nan 0.000 0.510 238 T N -1.321 112.998 114.554 -0.392 0.000 3.069 238 T HA 0.285 4.635 4.350 0.000 0.000 0.252 238 T C 1.066 175.709 174.700 -0.094 0.000 1.053 238 T CA -0.423 61.492 62.100 -0.308 0.000 0.964 238 T CB -0.143 68.389 68.868 -0.560 0.000 1.005 238 T HN -0.010 nan 8.240 nan 0.000 0.532 239 L N 1.557 122.601 121.223 -0.298 0.000 2.452 239 L HA 0.616 4.956 4.340 0.000 0.000 0.267 239 L C 0.981 177.656 176.870 -0.325 0.000 1.188 239 L CA 0.162 54.683 54.840 -0.532 0.000 0.821 239 L CB 0.476 41.800 42.059 -1.226 0.000 1.102 239 L HN 0.521 nan 8.230 nan 0.000 0.470 240 G N 0.665 109.345 108.800 -0.200 0.000 2.356 240 G HA2 0.106 4.066 3.960 0.000 0.000 0.294 240 G HA3 0.106 4.066 3.960 0.000 0.000 0.294 240 G C -0.097 174.944 174.900 0.234 0.000 1.423 240 G CA -0.475 44.668 45.100 0.072 0.000 0.806 240 G HN 0.435 nan 8.290 nan 0.000 0.527 241 E N -0.412 119.911 120.200 0.204 0.000 2.058 241 E HA -0.069 4.281 4.350 0.000 0.000 0.194 241 E C 1.231 177.908 176.600 0.129 0.000 0.997 241 E CA 1.988 58.490 56.400 0.169 0.000 0.801 241 E CB -0.115 29.668 29.700 0.138 0.000 0.746 241 E HN 0.767 nan 8.360 nan 0.000 0.450 242 S N -0.538 115.231 115.700 0.114 0.000 2.720 242 S HA 0.451 4.921 4.470 0.000 0.000 0.278 242 S C -0.586 174.037 174.600 0.039 0.000 1.172 242 S CA -0.968 57.301 58.200 0.116 0.000 1.019 242 S CB 1.632 64.957 63.200 0.208 0.000 1.049 242 S HN -0.110 nan 8.310 nan 0.000 0.483 243 V N 2.250 122.179 119.914 0.025 0.000 2.539 243 V HA 0.904 5.024 4.120 0.000 0.000 0.292 243 V C 0.433 176.514 176.094 -0.021 0.000 1.045 243 V CA -0.271 62.033 62.300 0.006 0.000 0.945 243 V CB 1.370 33.262 31.823 0.115 0.000 0.993 243 V HN 1.230 nan 8.190 nan 0.000 0.464 244 A N 3.453 126.145 122.820 -0.212 0.000 2.414 244 A HA 0.778 5.098 4.320 0.000 0.000 0.306 244 A C -0.831 176.732 177.584 -0.035 0.000 1.054 244 A CA -0.692 51.155 52.037 -0.317 0.000 0.724 244 A CB 1.790 20.017 19.000 -1.288 0.000 1.267 244 A HN 0.741 nan 8.150 nan 0.000 0.418 245 Q N 1.295 121.187 119.800 0.152 0.000 2.241 245 Q HA 0.595 4.935 4.340 0.000 0.000 0.254 245 Q C -1.429 174.713 176.000 0.236 0.000 0.917 245 Q CA -0.077 55.825 55.803 0.164 0.000 0.919 245 Q CB 0.990 29.855 28.738 0.211 0.000 1.237 245 Q HN 0.666 nan 8.270 nan 0.000 0.434 246 L N 4.392 125.692 121.223 0.129 0.000 2.283 246 L HA 0.257 4.597 4.340 0.000 0.000 0.287 246 L C 0.200 177.170 176.870 0.167 0.000 1.073 246 L CA -0.287 54.636 54.840 0.139 0.000 0.822 246 L CB 0.947 43.007 42.059 0.002 0.000 1.186 246 L HN 0.714 nan 8.230 nan 0.000 0.436 247 Q N 2.286 122.245 119.800 0.265 0.000 2.311 247 Q HA 0.084 4.424 4.340 0.000 0.000 0.272 247 Q C 0.889 177.067 176.000 0.297 0.000 1.012 247 Q CA 0.406 56.394 55.803 0.309 0.000 0.891 247 Q CB 1.567 30.604 28.738 0.498 0.000 1.201 247 Q HN 0.822 nan 8.270 nan 0.000 0.391 248 A N 6.019 128.968 122.820 0.214 0.000 1.845 248 A HA -0.185 4.135 4.320 0.000 0.000 0.215 248 A C 1.604 179.293 177.584 0.175 0.000 1.195 248 A CA 1.149 53.297 52.037 0.186 0.000 0.616 248 A CB -1.117 17.963 19.000 0.134 0.000 0.832 248 A HN 1.117 nan 8.150 nan 0.000 0.443 249 W N -0.879 120.376 121.300 -0.074 0.000 2.316 249 W HA -0.229 4.431 4.660 0.000 0.000 0.279 249 W C 0.628 176.807 176.519 -0.567 0.000 1.208 249 W CA 1.649 58.757 57.345 -0.394 0.000 1.182 249 W CB -0.291 28.773 29.460 -0.660 0.000 1.134 249 W HN 0.608 nan 8.180 nan 0.000 0.560 250 W N -2.222 119.156 121.300 0.130 0.000 2.714 250 W HA 0.059 4.719 4.660 0.000 0.000 0.353 250 W C 1.478 178.138 176.519 0.234 0.000 0.999 250 W CA -0.419 56.993 57.345 0.111 0.000 1.629 250 W CB -1.280 28.195 29.460 0.025 0.000 1.106 250 W HN -0.249 nan 8.180 nan 0.000 0.545 251 Y N 2.755 123.219 120.300 0.275 0.000 1.603 251 Y HA -0.398 4.152 4.550 0.000 0.000 0.158 251 Y C 1.694 177.791 175.900 0.328 0.000 0.905 251 Y CA 1.827 60.102 58.100 0.292 0.000 0.786 251 Y CB -0.763 37.839 38.460 0.236 0.000 0.711 251 Y HN -0.234 nan 8.280 nan 0.000 0.640 252 K N 1.740 121.930 120.400 -0.350 0.000 3.216 252 K HA 0.470 4.790 4.320 0.000 0.000 0.277 252 K C -0.661 175.885 176.600 -0.091 0.000 1.246 252 K CA 0.522 56.543 56.287 -0.444 0.000 1.227 252 K CB -0.884 31.260 32.500 -0.593 0.000 1.487 252 K HN 0.509 nan 8.250 nan 0.000 0.341 253 A N 0.050 122.944 122.820 0.123 0.000 2.282 253 A HA 0.472 4.792 4.320 0.000 0.000 0.324 253 A C -0.839 176.678 177.584 -0.112 0.000 1.119 253 A CA -0.826 51.282 52.037 0.118 0.000 0.880 253 A CB 0.558 19.797 19.000 0.398 0.000 1.294 253 A HN 0.384 nan 8.150 nan 0.000 0.493 254 D N 0.833 121.087 120.400 -0.243 0.000 2.295 254 D HA 0.282 4.922 4.640 0.000 0.000 0.248 254 D C -2.038 173.725 176.300 -0.895 0.000 1.154 254 D CA -1.020 52.741 54.000 -0.399 0.000 0.857 254 D CB 1.057 41.728 40.800 -0.214 0.000 1.117 254 D HN 0.097 nan 8.370 nan 0.000 0.468 255 P HA -0.100 nan 4.420 nan 0.000 0.245 255 P C 0.471 177.379 177.300 -0.654 0.000 1.203 255 P CA 0.873 63.233 63.100 -1.233 0.000 0.754 255 P CB 0.222 31.677 31.700 -0.408 0.000 0.896 256 N N -2.028 116.400 118.700 -0.452 0.000 2.317 256 N HA 0.026 4.766 4.740 0.000 0.000 0.199 256 N C 0.741 176.247 175.510 -0.007 0.000 1.145 256 N CA 0.210 53.246 53.050 -0.024 0.000 0.882 256 N CB 0.214 38.773 38.487 0.120 0.000 1.113 256 N HN 0.135 nan 8.380 nan 0.000 0.486 257 D N 0.409 120.689 120.400 -0.201 0.000 2.348 257 D HA 0.079 4.720 4.640 0.000 0.000 0.211 257 D C 0.360 176.513 176.300 -0.245 0.000 0.998 257 D CA 0.014 53.974 54.000 -0.065 0.000 0.873 257 D CB 0.290 41.121 40.800 0.051 0.000 0.925 257 D HN 0.171 nan 8.370 nan 0.000 0.524 258 F N 1.600 121.213 119.950 -0.561 0.000 2.553 258 F HA -0.034 4.494 4.527 0.000 0.000 0.356 258 F C 1.606 176.862 175.800 -0.905 0.000 1.142 258 F CA -0.134 57.219 58.000 -1.078 0.000 1.322 258 F CB 0.636 38.928 39.000 -1.181 0.000 1.126 258 F HN -0.198 nan 8.300 nan 0.000 0.599 259 T N 0.681 114.713 114.554 -0.870 0.000 3.419 259 T HA 0.234 4.584 4.350 0.000 0.000 0.228 259 T C -0.209 174.626 174.700 0.224 0.000 0.939 259 T CA -0.368 61.606 62.100 -0.210 0.000 0.992 259 T CB -1.040 67.843 68.868 0.026 0.000 1.186 259 T HN 0.343 nan 8.240 nan 0.000 0.612 260 Y N 0.825 121.203 120.300 0.129 0.000 2.258 260 Y HA 0.265 4.815 4.550 0.000 0.000 0.345 260 Y C 1.160 177.098 175.900 0.064 0.000 1.303 260 Y CA -1.335 56.843 58.100 0.131 0.000 1.537 260 Y CB 0.503 38.954 38.460 -0.014 0.000 1.383 260 Y HN 0.233 nan 8.280 nan 0.000 0.606 261 E N 1.204 121.517 120.200 0.189 0.000 2.129 261 E HA 0.073 4.423 4.350 0.000 0.000 0.283 261 E C 0.094 176.777 176.600 0.138 0.000 1.080 261 E CA -0.177 56.277 56.400 0.090 0.000 0.867 261 E CB 0.502 30.198 29.700 -0.007 0.000 1.056 261 E HN 0.375 nan 8.360 nan 0.000 0.404 262 R N 3.662 124.241 120.500 0.133 0.000 2.223 262 R HA 0.141 4.481 4.340 0.000 0.000 0.198 262 R C 0.135 176.569 176.300 0.223 0.000 0.984 262 R CA 0.227 56.449 56.100 0.204 0.000 1.018 262 R CB -0.106 30.287 30.300 0.154 0.000 0.945 262 R HN 0.421 nan 8.270 nan 0.000 0.479 263 R N 2.922 123.476 120.500 0.091 0.000 2.413 263 R HA -0.003 4.337 4.340 0.000 0.000 0.333 263 R C 0.812 177.030 176.300 -0.136 0.000 1.074 263 R CA 0.170 56.255 56.100 -0.026 0.000 0.982 263 R CB 0.090 30.372 30.300 -0.031 0.000 0.981 263 R HN 0.188 nan 8.270 nan 0.000 0.452 264 K N 1.574 121.686 120.400 -0.480 0.000 2.795 264 K HA -0.102 4.218 4.320 0.000 0.000 0.223 264 K C -0.119 176.251 176.600 -0.383 0.000 0.965 264 K CA 0.898 56.605 56.287 -0.967 0.000 1.092 264 K CB 0.254 31.884 32.500 -1.450 0.000 0.900 264 K HN 0.377 nan 8.250 nan 0.000 0.483 265 E N 0.617 120.708 120.200 -0.182 0.000 2.340 265 E HA -0.008 4.342 4.350 0.000 0.000 0.198 265 E C 0.073 176.651 176.600 -0.037 0.000 0.961 265 E CA 0.417 56.759 56.400 -0.097 0.000 0.905 265 E CB 0.575 30.229 29.700 -0.076 0.000 0.884 265 E HN 0.480 nan 8.360 nan 0.000 0.491 266 S N -0.017 115.679 115.700 -0.007 0.000 2.610 266 S HA 0.558 5.028 4.470 0.000 0.000 0.273 266 S C 1.244 175.899 174.600 0.092 0.000 1.274 266 S CA -0.225 57.999 58.200 0.041 0.000 1.023 266 S CB 1.808 65.020 63.200 0.020 0.000 0.962 266 S HN 0.126 nan 8.310 nan 0.000 0.523 267 A N 1.932 124.824 122.820 0.120 0.000 2.019 267 A HA 0.136 4.457 4.320 0.000 0.000 0.219 267 A C 2.190 179.847 177.584 0.122 0.000 1.164 267 A CA 1.468 53.577 52.037 0.121 0.000 0.644 267 A CB -1.407 17.657 19.000 0.107 0.000 0.805 267 A HN 1.339 nan 8.150 nan 0.000 0.449 268 A N -1.517 121.351 122.820 0.080 0.000 2.216 268 A HA 0.089 4.409 4.320 0.000 0.000 0.214 268 A C 0.924 178.463 177.584 -0.075 0.000 1.160 268 A CA 0.377 52.331 52.037 -0.139 0.000 0.725 268 A CB -0.710 17.889 19.000 -0.668 0.000 0.784 268 A HN 0.653 nan 8.150 nan 0.000 0.472 269 Y N 0.353 120.594 120.300 -0.099 0.000 2.610 269 Y HA 0.396 4.946 4.550 0.000 0.000 0.332 269 Y C -0.296 175.541 175.900 -0.105 0.000 1.201 269 Y CA -0.246 57.801 58.100 -0.087 0.000 1.465 269 Y CB 0.074 38.501 38.460 -0.054 0.000 1.283 269 Y HN 0.160 nan 8.280 nan 0.000 0.563 270 I N 9.089 129.120 120.570 -0.898 0.000 2.499 270 I HA 0.313 4.483 4.170 0.000 0.000 0.288 270 I C -2.394 173.116 176.117 -1.011 0.000 1.048 270 I CA -2.310 58.462 61.300 -0.880 0.000 1.062 270 I CB 2.242 39.874 38.000 -0.613 0.000 1.238 270 I HN 0.543 nan 8.210 nan 0.000 0.426 271 P HA 0.127 nan 4.420 nan 0.000 0.272 271 P C -0.793 176.411 177.300 -0.159 0.000 1.240 271 P CA -0.167 62.739 63.100 -0.324 0.000 0.791 271 P CB 0.421 32.088 31.700 -0.056 0.000 0.978 272 F N 0.674 120.665 119.950 0.069 0.000 2.471 272 F HA 0.401 4.928 4.527 0.000 0.000 0.365 272 F C 1.682 177.500 175.800 0.029 0.000 1.095 272 F CA 1.919 59.951 58.000 0.052 0.000 1.174 272 F CB -0.017 39.011 39.000 0.047 0.000 1.105 272 F HN 0.588 nan 8.300 nan 0.000 0.535 273 G N 2.483 111.373 108.800 0.151 0.000 3.736 273 G HA2 -0.153 3.807 3.960 0.000 0.000 0.196 273 G HA3 -0.153 3.807 3.960 0.000 0.000 0.196 273 G C 0.027 174.964 174.900 0.061 0.000 1.811 273 G CA -0.743 44.412 45.100 0.091 0.000 1.175 273 G HN 0.452 nan 8.290 nan 0.000 0.429 274 E N 0.947 121.173 120.200 0.043 0.000 2.422 274 E HA 0.449 4.799 4.350 0.000 0.000 0.260 274 E C 0.440 177.116 176.600 0.127 0.000 1.108 274 E CA 0.679 57.102 56.400 0.038 0.000 0.943 274 E CB 0.800 30.478 29.700 -0.036 0.000 0.961 274 E HN 1.649 nan 8.360 nan 0.000 0.443 275 G N 1.331 110.222 108.800 0.152 0.000 2.653 275 G HA2 -0.071 3.889 3.960 0.000 0.000 0.656 275 G HA3 -0.071 3.889 3.960 0.000 0.000 0.656 275 G C -0.600 174.447 174.900 0.246 0.000 1.419 275 G CA -0.584 44.706 45.100 0.316 0.000 0.862 275 G HN 0.522 nan 8.290 nan 0.000 0.639 276 D N -0.064 120.507 120.400 0.285 0.000 2.766 276 D HA 0.289 4.930 4.640 0.000 0.000 0.284 276 D C 0.415 176.471 176.300 -0.408 0.000 1.050 276 D CA 1.146 55.140 54.000 -0.009 0.000 0.945 276 D CB 0.637 41.676 40.800 0.398 0.000 1.272 276 D HN 0.333 nan 8.370 nan 0.000 0.482 277 F N -0.783 119.294 119.950 0.212 0.000 2.711 277 F HA 0.349 4.876 4.527 0.000 0.000 0.313 277 F C -1.196 174.256 175.800 -0.581 0.000 1.141 277 F CA -1.352 56.584 58.000 -0.108 0.000 0.941 277 F CB 1.443 40.285 39.000 -0.265 0.000 1.349 277 F HN -0.298 nan 8.300 nan 0.000 0.464 278 Y N 1.998 121.858 120.300 -0.733 0.000 2.402 278 Y HA 0.549 5.099 4.550 0.000 0.000 0.332 278 Y C -1.292 174.444 175.900 -0.273 0.000 0.960 278 Y CA -1.108 56.592 58.100 -0.667 0.000 1.228 278 Y CB 0.266 38.084 38.460 -1.069 0.000 1.120 278 Y HN 0.421 nan 8.280 nan 0.000 0.491 279 Y N 4.266 124.505 120.300 -0.102 0.000 2.307 279 Y HA 0.443 4.993 4.550 0.000 0.000 0.324 279 Y C 0.561 176.450 175.900 -0.018 0.000 1.238 279 Y CA -0.817 57.305 58.100 0.036 0.000 1.280 279 Y CB 0.659 39.202 38.460 0.139 0.000 1.248 279 Y HN 0.457 nan 8.280 nan 0.000 0.508 280 R N 0.870 121.543 120.500 0.288 0.000 2.459 280 R HA 0.551 4.892 4.340 0.000 0.000 0.281 280 R C 0.389 176.830 176.300 0.235 0.000 1.050 280 R CA 0.039 56.287 56.100 0.247 0.000 1.055 280 R CB 0.882 31.326 30.300 0.240 0.000 1.045 280 R HN 0.951 nan 8.270 nan 0.000 0.495 281 A N 3.235 126.169 122.820 0.190 0.000 2.218 281 A HA 0.091 4.411 4.320 0.000 0.000 0.209 281 A C 1.658 179.406 177.584 0.273 0.000 1.168 281 A CA 0.871 53.010 52.037 0.170 0.000 0.804 281 A CB -0.068 18.981 19.000 0.081 0.000 0.834 281 A HN 0.829 nan 8.150 nan 0.000 0.482 282 A N -0.239 122.729 122.820 0.247 0.000 2.070 282 A HA 0.277 4.597 4.320 0.000 0.000 0.220 282 A C 0.764 178.467 177.584 0.199 0.000 1.159 282 A CA 0.882 53.050 52.037 0.218 0.000 0.656 282 A CB -0.269 18.885 19.000 0.256 0.000 0.800 282 A HN 0.466 nan 8.150 nan 0.000 0.453 283 I N -1.181 119.558 120.570 0.281 0.000 2.644 283 I HA 0.527 4.697 4.170 0.000 0.000 0.291 283 I C -1.169 175.223 176.117 0.459 0.000 1.180 283 I CA -0.733 60.721 61.300 0.257 0.000 1.040 283 I CB 2.291 40.405 38.000 0.189 0.000 1.255 283 I HN 0.302 nan 8.210 nan 0.000 0.422 284 F N 3.419 123.539 119.950 0.283 0.000 2.725 284 F HA 0.925 5.452 4.527 0.000 0.000 0.309 284 F C -0.349 175.590 175.800 0.232 0.000 1.132 284 F CA -0.407 57.762 58.000 0.283 0.000 0.957 284 F CB 1.278 40.420 39.000 0.237 0.000 1.286 284 F HN 0.652 nan 8.300 nan 0.000 0.440 285 G N -0.054 108.845 108.800 0.165 0.000 2.450 285 G HA2 0.795 4.756 3.960 0.000 0.000 0.273 285 G HA3 0.795 4.756 3.960 0.000 0.000 0.273 285 G C -0.620 174.173 174.900 -0.177 0.000 1.221 285 G CA -0.040 44.929 45.100 -0.219 0.000 0.900 285 G HN 2.293 nan 8.290 nan 0.000 0.483 286 G N -1.716 106.893 108.800 -0.319 0.000 2.334 286 G HA2 0.567 4.527 3.960 0.000 0.000 0.249 286 G HA3 0.567 4.527 3.960 0.000 0.000 0.249 286 G C 0.038 174.927 174.900 -0.019 0.000 1.327 286 G CA 0.873 45.929 45.100 -0.073 0.000 0.979 286 G HN 2.049 nan 8.290 nan 0.000 0.471 287 T N -0.075 114.453 114.554 -0.043 0.000 2.899 287 T HA 0.543 4.893 4.350 0.000 0.000 0.295 287 T C -1.242 173.363 174.700 -0.158 0.000 1.033 287 T CA -0.375 61.585 62.100 -0.232 0.000 1.084 287 T CB 1.778 70.501 68.868 -0.242 0.000 0.979 287 T HN 0.207 nan 8.240 nan 0.000 0.532 288 P HA -0.144 nan 4.420 nan 0.000 0.215 288 P C 1.762 178.988 177.300 -0.124 0.000 1.163 288 P CA 1.491 64.502 63.100 -0.148 0.000 0.894 288 P CB -0.274 31.323 31.700 -0.171 0.000 0.791 289 T N -0.637 113.844 114.554 -0.121 0.000 2.720 289 T HA -0.200 4.150 4.350 0.000 0.000 0.268 289 T C 1.844 176.513 174.700 -0.051 0.000 1.037 289 T CA 1.235 63.282 62.100 -0.088 0.000 1.144 289 T CB -0.673 68.149 68.868 -0.076 0.000 0.864 289 T HN 0.165 nan 8.240 nan 0.000 0.444 290 Q N 0.435 120.214 119.800 -0.034 0.000 2.050 290 Q HA -0.042 4.298 4.340 0.000 0.000 0.202 290 Q C 2.686 178.687 176.000 0.002 0.000 0.980 290 Q CA 1.030 56.843 55.803 0.016 0.000 0.840 290 Q CB -0.820 27.946 28.738 0.047 0.000 0.898 290 Q HN 0.424 nan 8.270 nan 0.000 0.424 291 V N 1.430 121.331 119.914 -0.021 0.000 2.469 291 V HA -0.244 3.876 4.120 0.000 0.000 0.251 291 V C 2.384 178.454 176.094 -0.041 0.000 1.064 291 V CA 1.369 63.663 62.300 -0.010 0.000 1.066 291 V CB -0.710 31.087 31.823 -0.043 0.000 0.667 291 V HN 0.224 nan 8.190 nan 0.000 0.461 292 L N 0.748 121.933 121.223 -0.063 0.000 2.083 292 L HA -0.170 4.170 4.340 0.000 0.000 0.209 292 L C 2.036 178.865 176.870 -0.068 0.000 1.083 292 L CA 2.279 57.073 54.840 -0.077 0.000 0.752 292 L CB -0.808 41.199 42.059 -0.086 0.000 0.899 292 L HN 0.389 nan 8.230 nan 0.000 0.433 293 N N -0.582 118.091 118.700 -0.045 0.000 2.109 293 N HA -0.119 4.621 4.740 0.000 0.000 0.188 293 N C 1.852 177.286 175.510 -0.126 0.000 1.034 293 N CA 1.583 54.630 53.050 -0.006 0.000 0.846 293 N CB -0.189 38.351 38.487 0.089 0.000 1.010 293 N HN 0.385 nan 8.380 nan 0.000 0.425 294 I N 0.159 120.522 120.570 -0.346 0.000 2.194 294 I HA -0.339 3.832 4.170 0.000 0.000 0.246 294 I C 2.245 178.036 176.117 -0.543 0.000 1.093 294 I CA 1.758 62.517 61.300 -0.902 0.000 1.355 294 I CB -0.734 36.860 38.000 -0.676 0.000 1.046 294 I HN 0.456 nan 8.210 nan 0.000 0.413 295 T N -2.085 112.326 114.554 -0.238 0.000 2.770 295 T HA -0.146 4.204 4.350 0.000 0.000 0.263 295 T C 1.897 176.553 174.700 -0.073 0.000 1.039 295 T CA 0.607 62.629 62.100 -0.130 0.000 1.142 295 T CB -0.286 68.554 68.868 -0.048 0.000 0.868 295 T HN 0.166 nan 8.240 nan 0.000 0.435 296 Q N 1.103 120.865 119.800 -0.062 0.000 2.045 296 Q HA -0.115 4.225 4.340 0.000 0.000 0.206 296 Q C 2.471 178.515 176.000 0.074 0.000 0.991 296 Q CA 1.673 57.481 55.803 0.007 0.000 0.851 296 Q CB -0.494 28.234 28.738 -0.017 0.000 0.911 296 Q HN 0.619 nan 8.270 nan 0.000 0.418 297 E N 0.112 120.321 120.200 0.015 0.000 2.012 297 E HA -0.163 4.187 4.350 0.000 0.000 0.197 297 E C 2.268 178.837 176.600 -0.052 0.000 1.007 297 E CA 1.081 57.498 56.400 0.028 0.000 0.816 297 E CB -0.794 28.990 29.700 0.139 0.000 0.762 297 E HN 0.332 nan 8.360 nan 0.000 0.451 298 C N 0.845 120.069 119.300 -0.125 0.000 2.391 298 C HA -0.204 4.256 4.460 0.000 0.000 0.276 298 C C 2.574 177.434 174.990 -0.217 0.000 1.217 298 C CA 1.005 59.900 59.018 -0.206 0.000 1.766 298 C CB -1.356 26.243 27.740 -0.235 0.000 2.046 298 C HN 0.434 nan 8.230 nan 0.000 0.475 299 F N 1.838 121.660 119.950 -0.213 0.000 2.075 299 F HA -0.145 4.382 4.527 0.000 0.000 0.297 299 F C 2.409 178.104 175.800 -0.175 0.000 1.113 299 F CA 2.253 60.148 58.000 -0.176 0.000 1.218 299 F CB -0.579 38.345 39.000 -0.127 0.000 0.984 299 F HN 0.099 nan 8.300 nan 0.000 0.472 300 K N 0.054 120.348 120.400 -0.176 0.000 2.057 300 K HA -0.108 4.212 4.320 0.000 0.000 0.207 300 K C 2.345 178.751 176.600 -0.322 0.000 1.049 300 K CA 1.438 57.566 56.287 -0.265 0.000 0.931 300 K CB -0.898 31.582 32.500 -0.033 0.000 0.714 300 K HN 0.448 nan 8.250 nan 0.000 0.440 301 G N 1.488 110.097 108.800 -0.318 0.000 2.433 301 G HA2 -0.246 3.715 3.960 0.000 0.000 0.216 301 G HA3 -0.246 3.715 3.960 0.000 0.000 0.216 301 G C 1.510 176.099 174.900 -0.519 0.000 1.186 301 G CA 1.043 45.921 45.100 -0.370 0.000 0.779 301 G HN 0.271 nan 8.290 nan 0.000 0.543 302 I N 0.596 120.709 120.570 -0.762 0.000 2.264 302 I HA -0.147 4.023 4.170 0.000 0.000 0.248 302 I C 2.631 178.553 176.117 -0.326 0.000 1.111 302 I CA 0.552 61.571 61.300 -0.469 0.000 1.382 302 I CB -0.195 37.593 38.000 -0.354 0.000 1.060 302 I HN 0.138 nan 8.210 nan 0.000 0.418 303 L N 1.515 122.455 121.223 -0.471 0.000 2.027 303 L HA -0.241 4.099 4.340 0.000 0.000 0.206 303 L C 2.572 179.293 176.870 -0.248 0.000 1.074 303 L CA 2.002 56.583 54.840 -0.432 0.000 0.745 303 L CB -0.740 40.908 42.059 -0.685 0.000 0.898 303 L HN 0.308 nan 8.230 nan 0.000 0.433 304 K N -0.024 120.247 120.400 -0.215 0.000 2.001 304 K HA -0.276 4.044 4.320 0.000 0.000 0.214 304 K C 1.642 178.193 176.600 -0.081 0.000 1.050 304 K CA 2.329 58.543 56.287 -0.121 0.000 0.934 304 K CB -0.262 32.185 32.500 -0.089 0.000 0.718 304 K HN 0.309 nan 8.250 nan 0.000 0.443 305 D N 0.705 121.069 120.400 -0.060 0.000 2.133 305 D HA -0.190 4.450 4.640 0.000 0.000 0.192 305 D C 1.867 178.142 176.300 -0.042 0.000 1.001 305 D CA 1.320 55.304 54.000 -0.026 0.000 0.844 305 D CB -0.172 40.639 40.800 0.018 0.000 0.944 305 D HN 0.311 nan 8.370 nan 0.000 0.447 306 K N 0.569 120.932 120.400 -0.061 0.000 2.015 306 K HA -0.195 4.125 4.320 0.000 0.000 0.216 306 K C 1.964 178.536 176.600 -0.047 0.000 1.052 306 K CA 1.594 57.848 56.287 -0.054 0.000 0.937 306 K CB 0.045 32.501 32.500 -0.073 0.000 0.719 306 K HN 0.039 nan 8.250 nan 0.000 0.446 307 K N 0.002 120.368 120.400 -0.056 0.000 2.209 307 K HA -0.093 4.227 4.320 0.000 0.000 0.204 307 K C 1.099 177.677 176.600 -0.036 0.000 1.048 307 K CA 1.151 57.412 56.287 -0.044 0.000 0.940 307 K CB -0.056 32.415 32.500 -0.048 0.000 0.729 307 K HN 0.110 nan 8.250 nan 0.000 0.451 308 N N 1.377 120.054 118.700 -0.037 0.000 2.322 308 N HA -0.041 4.699 4.740 0.000 0.000 0.216 308 N C -0.736 174.756 175.510 -0.030 0.000 1.144 308 N CA 0.219 53.250 53.050 -0.032 0.000 0.830 308 N CB 0.104 38.572 38.487 -0.031 0.000 1.034 308 N HN 0.088 nan 8.380 nan 0.000 0.484 309 D N 0.204 120.586 120.400 -0.029 0.000 2.739 309 D HA -0.239 4.401 4.640 0.000 0.000 0.230 309 D C -0.440 175.842 176.300 -0.030 0.000 1.167 309 D CA 0.646 54.630 54.000 -0.027 0.000 0.640 309 D CB -0.961 39.825 40.800 -0.024 0.000 1.045 309 D HN 0.491 nan 8.370 nan 0.000 0.421 310 I N -0.492 120.059 120.570 -0.032 0.000 2.693 310 I HA 0.453 4.623 4.170 0.000 0.000 0.303 310 I C -0.695 175.398 176.117 -0.040 0.000 1.025 310 I CA -0.856 60.421 61.300 -0.037 0.000 1.086 310 I CB 1.476 39.456 38.000 -0.035 0.000 1.268 310 I HN -0.080 nan 8.210 nan 0.000 0.440 311 E N 5.852 126.012 120.200 -0.066 0.000 2.283 311 E HA 0.437 4.788 4.350 0.000 0.000 0.258 311 E C -0.703 175.793 176.600 -0.173 0.000 0.893 311 E CA -0.853 55.486 56.400 -0.102 0.000 0.798 311 E CB 1.957 31.587 29.700 -0.117 0.000 1.242 311 E HN 0.774 nan 8.360 nan 0.000 0.414 312 A N 2.788 125.503 122.820 -0.176 0.000 2.587 312 A HA -0.153 4.167 4.320 0.000 0.000 0.235 312 A C 1.317 178.705 177.584 -0.327 0.000 1.044 312 A CA 0.604 52.496 52.037 -0.242 0.000 0.754 312 A CB 0.384 19.182 19.000 -0.337 0.000 0.968 312 A HN 0.900 nan 8.150 nan 0.000 0.509 313 Q N 1.113 120.750 119.800 -0.271 0.000 2.096 313 Q HA -0.205 4.135 4.340 0.000 0.000 0.208 313 Q C 0.402 175.983 176.000 -0.700 0.000 0.993 313 Q CA 2.463 57.989 55.803 -0.460 0.000 0.862 313 Q CB -0.086 28.446 28.738 -0.344 0.000 0.915 313 Q HN 0.889 nan 8.270 nan 0.000 0.416 314 W N -0.425 120.857 121.300 -0.030 0.000 2.771 314 W HA 0.279 4.939 4.660 0.000 0.000 0.412 314 W C -0.077 176.546 176.519 0.172 0.000 0.965 314 W CA -0.459 56.955 57.345 0.114 0.000 2.045 314 W CB 0.401 29.985 29.460 0.207 0.000 1.176 314 W HN 0.226 nan 8.180 nan 0.000 0.634 315 H N -0.036 119.115 119.070 0.135 0.000 1.452 315 H HA -0.276 4.281 4.556 0.000 0.000 0.090 315 H C 1.524 176.943 175.328 0.152 0.000 0.811 315 H CA 1.486 57.606 56.048 0.120 0.000 1.901 315 H CB -1.440 28.389 29.762 0.111 0.000 2.257 315 H HN 0.215 nan 8.280 nan 0.000 0.961 316 D N 1.433 122.017 120.400 0.306 0.000 2.228 316 D HA -0.172 4.468 4.640 0.000 0.000 0.203 316 D C 1.499 177.858 176.300 0.099 0.000 0.988 316 D CA 1.925 56.032 54.000 0.179 0.000 0.864 316 D CB -0.577 40.261 40.800 0.065 0.000 0.928 316 D HN 0.666 nan 8.370 nan 0.000 0.469 317 E N 0.300 120.592 120.200 0.154 0.000 2.274 317 E HA -0.087 4.263 4.350 0.000 0.000 0.194 317 E C 1.681 178.319 176.600 0.064 0.000 0.996 317 E CA 0.495 56.959 56.400 0.106 0.000 0.840 317 E CB 0.189 30.012 29.700 0.206 0.000 0.772 317 E HN 0.116 nan 8.360 nan 0.000 0.491 318 S N -0.308 115.449 115.700 0.095 0.000 2.377 318 S HA -0.084 4.386 4.470 0.000 0.000 0.223 318 S C 1.638 176.151 174.600 -0.146 0.000 1.030 318 S CA 0.529 58.730 58.200 0.001 0.000 0.970 318 S CB -0.223 62.932 63.200 -0.073 0.000 0.830 318 S HN 0.451 nan 8.310 nan 0.000 0.473 319 H N 0.446 119.492 119.070 -0.040 0.000 2.423 319 H HA 0.041 4.597 4.556 0.000 0.000 0.297 319 H C 2.123 177.356 175.328 -0.159 0.000 1.075 319 H CA 0.910 56.903 56.048 -0.093 0.000 1.342 319 H CB -0.439 29.264 29.762 -0.098 0.000 1.395 319 H HN 0.204 nan 8.280 nan 0.000 0.530 320 L N 1.421 122.573 121.223 -0.119 0.000 2.017 320 L HA -0.155 4.185 4.340 0.000 0.000 0.208 320 L C 1.958 178.705 176.870 -0.205 0.000 1.073 320 L CA 1.398 56.032 54.840 -0.343 0.000 0.745 320 L CB -0.505 41.322 42.059 -0.385 0.000 0.894 320 L HN 0.177 nan 8.230 nan 0.000 0.432 321 N N -0.583 118.075 118.700 -0.071 0.000 2.309 321 N HA -0.201 4.540 4.740 0.000 0.000 0.182 321 N C 1.789 177.248 175.510 -0.086 0.000 1.018 321 N CA 0.922 53.989 53.050 0.028 0.000 0.876 321 N CB -0.003 38.395 38.487 -0.148 0.000 0.972 321 N HN 0.266 nan 8.380 nan 0.000 0.434 322 K N 0.925 121.239 120.400 -0.143 0.000 2.007 322 K HA -0.130 4.190 4.320 0.000 0.000 0.206 322 K C 2.069 178.618 176.600 -0.085 0.000 1.047 322 K CA 0.945 57.136 56.287 -0.160 0.000 0.937 322 K CB -0.837 31.602 32.500 -0.102 0.000 0.718 322 K HN 0.101 nan 8.250 nan 0.000 0.438 323 Y N 0.234 120.422 120.300 -0.187 0.000 2.097 323 Y HA -0.186 4.364 4.550 0.000 0.000 0.282 323 Y C 1.685 177.512 175.900 -0.121 0.000 1.152 323 Y CA 2.153 60.123 58.100 -0.217 0.000 1.136 323 Y CB -0.512 37.715 38.460 -0.389 0.000 0.975 323 Y HN 0.135 nan 8.280 nan 0.000 0.498 324 F N -1.025 118.993 119.950 0.115 0.000 2.451 324 F HA -0.170 4.357 4.527 0.000 0.000 0.299 324 F C 2.071 177.843 175.800 -0.047 0.000 1.101 324 F CA 0.220 58.219 58.000 -0.002 0.000 1.436 324 F CB -0.082 38.846 39.000 -0.120 0.000 1.074 324 F HN 0.252 nan 8.300 nan 0.000 0.553 325 L N 0.012 121.296 121.223 0.102 0.000 2.023 325 L HA -0.117 4.223 4.340 0.000 0.000 0.205 325 L C 1.749 178.544 176.870 -0.125 0.000 1.073 325 L CA 1.692 56.523 54.840 -0.014 0.000 0.745 325 L CB -0.766 41.213 42.059 -0.132 0.000 0.900 325 L HN -0.072 nan 8.230 nan 0.000 0.435 326 L N 0.070 121.184 121.223 -0.183 0.000 1.890 326 L HA -0.111 4.229 4.340 0.000 0.000 0.219 326 L C 0.901 177.596 176.870 -0.291 0.000 1.104 326 L CA 1.048 55.749 54.840 -0.232 0.000 0.792 326 L CB -1.132 40.771 42.059 -0.260 0.000 0.887 326 L HN 0.225 nan 8.230 nan 0.000 0.432 327 N N 2.433 120.859 118.700 -0.456 0.000 2.394 327 N HA -0.027 4.713 4.740 0.000 0.000 0.288 327 N C -0.531 174.864 175.510 -0.193 0.000 1.272 327 N CA 0.320 53.114 53.050 -0.426 0.000 1.004 327 N CB -0.062 37.926 38.487 -0.831 0.000 1.393 327 N HN 0.234 nan 8.380 nan 0.000 0.488 328 K N 2.475 122.720 120.400 -0.257 0.000 2.355 328 K HA 0.180 4.500 4.320 0.000 0.000 0.270 328 K C -1.990 174.522 176.600 -0.146 0.000 1.003 328 K CA -1.111 54.964 56.287 -0.353 0.000 0.957 328 K CB 0.221 32.142 32.500 -0.964 0.000 0.939 328 K HN 0.330 nan 8.250 nan 0.000 0.482 329 P HA 0.060 nan 4.420 nan 0.000 0.284 329 P C 0.516 177.900 177.300 0.140 0.000 1.253 329 P CA -0.273 62.755 63.100 -0.119 0.000 0.800 329 P CB 0.795 32.124 31.700 -0.618 0.000 0.961 330 T N -0.504 114.128 114.554 0.130 0.000 3.072 330 T HA -0.002 4.348 4.350 0.000 0.000 0.266 330 T C 0.553 175.362 174.700 0.182 0.000 1.127 330 T CA 0.756 62.975 62.100 0.198 0.000 1.107 330 T CB -0.094 68.872 68.868 0.163 0.000 0.910 330 T HN 0.513 nan 8.240 nan 0.000 0.513 331 K N -0.109 120.357 120.400 0.109 0.000 2.546 331 K HA 0.636 4.956 4.320 0.000 0.000 0.264 331 K C -2.123 174.472 176.600 -0.009 0.000 0.937 331 K CA -1.041 55.300 56.287 0.090 0.000 0.833 331 K CB 1.893 34.460 32.500 0.112 0.000 1.378 331 K HN 0.196 nan 8.250 nan 0.000 0.432 332 I N 4.710 125.266 120.570 -0.024 0.000 2.533 332 I HA 0.310 4.480 4.170 0.000 0.000 0.290 332 I C -0.716 175.328 176.117 -0.122 0.000 1.056 332 I CA -0.964 60.272 61.300 -0.106 0.000 1.057 332 I CB 1.849 39.744 38.000 -0.174 0.000 1.240 332 I HN 0.439 nan 8.210 nan 0.000 0.423 333 L N 4.581 125.705 121.223 -0.165 0.000 2.334 333 L HA 0.408 4.748 4.340 0.000 0.000 0.277 333 L C 0.793 177.522 176.870 -0.235 0.000 1.075 333 L CA -0.439 54.250 54.840 -0.253 0.000 0.804 333 L CB 1.510 43.255 42.059 -0.523 0.000 1.174 333 L HN 0.695 nan 8.230 nan 0.000 0.438 334 S N 2.066 117.565 115.700 -0.336 0.000 2.600 334 S HA 0.224 4.694 4.470 0.000 0.000 0.265 334 S C -1.841 172.519 174.600 -0.399 0.000 1.325 334 S CA -0.972 56.720 58.200 -0.847 0.000 1.002 334 S CB 0.943 63.139 63.200 -1.672 0.000 0.921 334 S HN 0.445 nan 8.310 nan 0.000 0.554 335 P HA -0.075 nan 4.420 nan 0.000 0.221 335 P C 0.920 178.163 177.300 -0.096 0.000 1.145 335 P CA 1.188 64.183 63.100 -0.174 0.000 0.795 335 P CB -0.096 31.509 31.700 -0.159 0.000 0.775 336 E N -1.603 118.495 120.200 -0.169 0.000 2.171 336 E HA -0.196 4.154 4.350 0.000 0.000 0.197 336 E C 0.015 176.501 176.600 -0.190 0.000 0.997 336 E CA 0.805 57.106 56.400 -0.164 0.000 0.810 336 E CB -0.579 28.985 29.700 -0.227 0.000 0.738 336 E HN 0.401 nan 8.360 nan 0.000 0.467 337 Y N 0.197 120.448 120.300 -0.081 0.000 2.480 337 Y HA 0.073 4.623 4.550 0.000 0.000 0.341 337 Y C 0.790 176.695 175.900 0.007 0.000 1.031 337 Y CA -0.355 57.740 58.100 -0.008 0.000 1.295 337 Y CB 0.122 38.571 38.460 -0.018 0.000 1.162 337 Y HN 0.065 nan 8.280 nan 0.000 0.523 341 Y N 0.841 120.935 120.300 -0.345 0.000 3.058 341 Y HA 0.034 4.584 4.550 0.000 0.000 0.376 341 Y C 1.072 176.856 175.900 -0.193 0.000 1.037 341 Y CA 0.127 58.103 58.100 -0.207 0.000 1.707 341 Y CB -0.814 37.569 38.460 -0.128 0.000 1.848 341 Y HN 0.147 nan 8.280 nan 0.000 0.444 342 H N 1.936 121.044 119.070 0.063 0.000 2.998 342 H HA 0.228 4.784 4.556 0.000 0.000 0.241 342 H C 0.747 176.112 175.328 0.062 0.000 1.852 342 H CA -0.183 55.889 56.048 0.040 0.000 1.419 342 H CB -0.377 29.384 29.762 -0.001 0.000 1.793 342 H HN 0.705 nan 8.280 nan 0.000 0.553 343 I N -2.863 117.804 120.570 0.161 0.000 5.008 343 I HA 0.450 4.620 4.170 0.000 0.000 0.374 343 I C 0.865 177.046 176.117 0.107 0.000 1.184 343 I CA 0.252 61.629 61.300 0.127 0.000 1.455 343 I CB 0.730 38.807 38.000 0.128 0.000 1.902 343 I HN 0.472 nan 8.210 nan 0.000 0.629 344 G N 1.363 110.231 108.800 0.113 0.000 2.384 344 G HA2 0.252 4.212 3.960 0.000 0.000 0.668 344 G HA3 0.252 4.212 3.960 0.000 0.000 0.668 344 G C -1.968 172.981 174.900 0.080 0.000 1.280 344 G CA -0.480 44.669 45.100 0.082 0.000 0.992 344 G HN 0.265 nan 8.290 nan 0.000 0.512 345 L N 0.729 121.973 121.223 0.035 0.000 2.393 345 L HA 0.565 4.905 4.340 0.000 0.000 0.260 345 L C -1.117 175.702 176.870 -0.084 0.000 1.002 345 L CA -1.038 53.801 54.840 -0.001 0.000 0.818 345 L CB 1.415 43.477 42.059 0.004 0.000 1.369 345 L HN 0.704 nan 8.230 nan 0.000 0.412 346 P HA 0.586 nan 4.420 nan 0.000 0.214 346 P C -1.316 175.900 177.300 -0.139 0.000 1.110 346 P CA -0.031 62.909 63.100 -0.268 0.000 0.659 346 P CB 0.361 31.625 31.700 -0.727 0.000 0.803 347 A N -2.902 119.842 122.820 -0.127 0.000 2.583 347 A HA 0.576 4.897 4.320 0.000 0.000 0.300 347 A C -1.349 176.233 177.584 -0.004 0.000 0.966 347 A CA 0.031 52.040 52.037 -0.047 0.000 0.673 347 A CB -0.081 18.908 19.000 -0.018 0.000 1.297 347 A HN 0.685 nan 8.150 nan 0.000 0.418 348 D N 0.000 120.402 120.400 0.003 0.000 6.856 348 D HA 0.000 4.640 4.640 0.000 0.000 0.175 348 D CA 0.000 nan 54.000 nan 0.000 0.868 348 D CB 0.000 nan 40.800 nan 0.000 0.688 348 D HN 0.000 nan 8.370 nan 0.000 0.683