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 1gx0_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 NVVRNNV 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 0.000 176.619 176.600 0.032 0.000 0.988 82 K CA 0.000 56.345 56.287 0.096 0.000 0.838 82 K CB 0.000 32.596 32.500 0.160 0.000 1.064 83 L N 3.736 124.927 121.223 -0.053 0.000 2.418 83 L HA 0.328 4.664 4.340 -0.007 0.000 0.274 83 L C -0.429 176.416 176.870 -0.042 0.000 1.135 83 L CA 0.471 55.159 54.840 -0.253 0.000 0.870 83 L CB 0.822 42.447 42.059 -0.723 0.000 1.154 83 L HN 0.213 nan 8.230 nan 0.000 0.462 84 K N 4.104 124.513 120.400 0.015 0.000 2.207 84 K HA 0.168 4.484 4.320 -0.007 0.000 0.255 84 K C 0.683 177.346 176.600 0.104 0.000 0.941 84 K CA -0.688 55.637 56.287 0.063 0.000 0.825 84 K CB 1.795 34.317 32.500 0.037 0.000 1.119 84 K HN 0.651 nan 8.250 nan 0.000 0.430 85 L N 3.142 124.408 121.223 0.072 0.000 1.997 85 L HA -0.244 4.092 4.340 -0.007 0.000 0.216 85 L C 1.725 178.421 176.870 -0.290 0.000 1.074 85 L CA 2.211 56.992 54.840 -0.097 0.000 0.763 85 L CB -0.672 41.340 42.059 -0.078 0.000 0.890 85 L HN 0.743 nan 8.230 nan 0.000 0.434 86 S N -0.482 115.152 115.700 -0.110 0.000 2.440 86 S HA -0.179 4.287 4.470 -0.007 0.000 0.238 86 S C 1.469 176.027 174.600 -0.070 0.000 1.010 86 S CA 1.125 59.271 58.200 -0.090 0.000 0.972 86 S CB -0.626 62.561 63.200 -0.023 0.000 0.774 86 S HN 0.565 nan 8.310 nan 0.000 0.501 87 D N 0.635 121.027 120.400 -0.013 0.000 2.178 87 D HA -0.086 4.550 4.640 -0.007 0.000 0.201 87 D C 1.536 177.930 176.300 0.156 0.000 0.980 87 D CA 0.985 55.027 54.000 0.071 0.000 0.842 87 D CB -0.064 40.796 40.800 0.100 0.000 0.948 87 D HN 0.793 nan 8.370 nan 0.000 0.472 88 W N -1.618 119.721 121.300 0.065 0.000 2.413 88 W HA 0.299 4.956 4.660 -0.006 0.000 0.288 88 W C -0.531 176.117 176.519 0.216 0.000 0.958 88 W CA -0.537 56.876 57.345 0.113 0.000 1.333 88 W CB -0.160 29.355 29.460 0.092 0.000 1.002 88 W HN -0.249 nan 8.180 nan 0.000 0.562 89 F N 4.342 123.740 119.950 -0.920 0.000 2.426 89 F HA 0.498 5.021 4.527 -0.007 0.000 0.348 89 F C -0.688 174.868 175.800 -0.406 0.000 1.124 89 F CA -1.288 56.184 58.000 -0.881 0.000 1.008 89 F CB 1.073 39.153 39.000 -1.534 0.000 1.139 89 F HN -0.233 nan 8.300 nan 0.000 0.452 90 N N 8.291 126.515 118.700 -0.793 0.000 2.682 90 N HA 0.335 5.071 4.740 -0.007 0.000 0.252 90 N C -2.151 172.875 175.510 -0.808 0.000 1.081 90 N CA -2.458 50.249 53.050 -0.572 0.000 0.844 90 N CB 1.674 40.017 38.487 -0.239 0.000 1.167 90 N HN 0.275 nan 8.380 nan 0.000 0.523 91 P HA -0.092 nan 4.420 nan 0.000 0.220 91 P C 1.046 178.007 177.300 -0.565 0.000 1.148 91 P CA 0.927 63.527 63.100 -0.833 0.000 0.803 91 P CB -0.001 31.287 31.700 -0.686 0.000 0.782 92 F N 0.631 120.428 119.950 -0.256 0.000 2.494 92 F HA -0.051 4.471 4.527 -0.007 0.000 0.298 92 F C 2.220 177.917 175.800 -0.171 0.000 1.106 92 F CA 0.735 58.629 58.000 -0.177 0.000 1.452 92 F CB -0.627 38.288 39.000 -0.142 0.000 1.085 92 F HN -0.167 nan 8.300 nan 0.000 0.569 93 K N 0.173 120.526 120.400 -0.077 0.000 2.288 93 K HA 0.020 4.336 4.320 -0.007 0.000 0.201 93 K C 0.485 177.018 176.600 -0.111 0.000 1.048 93 K CA 0.727 56.960 56.287 -0.089 0.000 0.956 93 K CB 0.008 32.433 32.500 -0.125 0.000 0.746 93 K HN 0.107 nan 8.250 nan 0.000 0.461 94 R N 0.820 121.224 120.500 -0.160 0.000 2.629 94 R HA 0.158 4.494 4.340 -0.007 0.000 0.277 94 R C -2.080 174.081 176.300 -0.232 0.000 1.637 94 R CA -1.475 54.500 56.100 -0.209 0.000 1.663 94 R CB 0.782 30.924 30.300 -0.263 0.000 1.228 94 R HN -0.019 nan 8.270 nan 0.000 0.632 95 P HA -0.067 nan 4.420 nan 0.000 0.226 95 P C 0.291 177.511 177.300 -0.133 0.000 1.153 95 P CA 0.863 63.894 63.100 -0.115 0.000 0.777 95 P CB 0.638 32.316 31.700 -0.037 0.000 0.794 96 E N 0.155 120.249 120.200 -0.176 0.000 2.489 96 E HA 0.088 4.434 4.350 -0.007 0.000 0.193 96 E C 1.016 177.488 176.600 -0.214 0.000 1.057 96 E CA 0.053 56.356 56.400 -0.163 0.000 0.866 96 E CB 0.189 29.803 29.700 -0.144 0.000 0.916 96 E HN 0.289 nan 8.360 nan 0.000 0.500 97 V N -3.235 116.476 119.914 -0.338 0.000 3.141 97 V HA 0.503 4.619 4.120 -0.007 0.000 0.312 97 V C 0.292 176.269 176.094 -0.195 0.000 1.157 97 V CA -1.286 60.780 62.300 -0.391 0.000 1.041 97 V CB 1.884 33.005 31.823 -1.170 0.000 1.071 97 V HN -0.263 nan 8.190 nan 0.000 0.441 98 V N 2.379 122.333 119.914 0.067 0.000 2.479 98 V HA 0.288 4.404 4.120 -0.007 0.000 0.281 98 V C 1.478 177.740 176.094 0.280 0.000 1.031 98 V CA 1.002 63.424 62.300 0.203 0.000 1.038 98 V CB 0.493 32.541 31.823 0.376 0.000 0.981 98 V HN 1.220 nan 8.190 nan 0.000 0.478 99 T N 1.123 115.778 114.554 0.168 0.000 3.003 99 T HA 0.448 4.794 4.350 -0.007 0.000 0.261 99 T C 0.042 174.877 174.700 0.225 0.000 1.003 99 T CA -0.168 62.098 62.100 0.277 0.000 0.917 99 T CB 0.283 69.232 68.868 0.136 0.000 1.084 99 T HN 0.387 nan 8.240 nan 0.000 0.522 100 M N 2.911 122.563 119.600 0.087 0.000 2.371 100 M HA 0.509 4.985 4.480 -0.007 0.000 0.287 100 M C -0.494 175.752 176.300 -0.091 0.000 1.149 100 M CA -0.318 54.967 55.300 -0.025 0.000 0.929 100 M CB 2.300 34.886 32.600 -0.023 0.000 1.683 100 M HN 0.273 nan 8.290 nan 0.000 0.470 101 T N -0.111 114.262 114.554 -0.303 0.000 2.824 101 T HA 0.425 4.771 4.350 -0.007 0.000 0.277 101 T C 0.820 175.293 174.700 -0.377 0.000 0.975 101 T CA -0.320 61.477 62.100 -0.505 0.000 0.966 101 T CB 0.773 68.728 68.868 -1.522 0.000 1.054 101 T HN 0.855 nan 8.240 nan 0.000 0.533 102 K N -0.576 119.697 120.400 -0.212 0.000 2.362 102 K HA -0.038 4.278 4.320 -0.007 0.000 0.200 102 K C 1.115 177.813 176.600 0.163 0.000 1.046 102 K CA 0.839 57.159 56.287 0.055 0.000 0.952 102 K CB -0.411 32.207 32.500 0.197 0.000 0.753 102 K HN 0.882 nan 8.250 nan 0.000 0.466 103 W N 1.144 122.504 121.300 0.100 0.000 3.223 103 W HA 0.434 5.090 4.660 -0.007 0.000 0.389 103 W C -0.655 175.904 176.519 0.066 0.000 1.118 103 W CA -0.949 56.443 57.345 0.077 0.000 1.902 103 W CB 0.538 30.046 29.460 0.080 0.000 1.094 103 W HN -0.155 nan 8.180 nan 0.000 0.666 104 K N -0.571 119.767 120.400 -0.104 0.000 3.281 104 K HA -0.222 4.094 4.320 -0.007 0.000 0.295 104 K C 0.127 176.640 176.600 -0.145 0.000 1.233 104 K CA 1.287 57.519 56.287 -0.091 0.000 0.866 104 K CB -2.254 30.261 32.500 0.025 0.000 1.265 104 K HN 0.508 nan 8.250 nan 0.000 0.482 105 A N 1.724 124.331 122.820 -0.356 0.000 2.309 105 A HA 0.584 4.900 4.320 -0.007 0.000 0.298 105 A C -1.981 175.430 177.584 -0.288 0.000 1.165 105 A CA -1.262 50.635 52.037 -0.233 0.000 0.821 105 A CB 0.628 19.549 19.000 -0.133 0.000 1.102 105 A HN -0.024 nan 8.150 nan 0.000 0.500 106 P HA 0.283 nan 4.420 nan 0.000 0.278 106 P C -0.776 176.333 177.300 -0.319 0.000 1.238 106 P CA -0.136 62.649 63.100 -0.524 0.000 0.794 106 P CB 1.293 32.282 31.700 -1.185 0.000 0.955 107 V N 3.872 123.713 119.914 -0.123 0.000 2.313 107 V HA 0.101 4.217 4.120 -0.007 0.000 0.278 107 V C 0.482 176.675 176.094 0.166 0.000 1.017 107 V CA -0.766 61.526 62.300 -0.013 0.000 0.823 107 V CB 1.494 33.395 31.823 0.130 0.000 1.010 107 V HN 0.265 nan 8.190 nan 0.000 0.443 108 V N 5.240 125.159 119.914 0.007 0.000 2.415 108 V HA 0.210 4.326 4.120 -0.007 0.000 0.267 108 V C -0.341 175.863 176.094 0.182 0.000 1.042 108 V CA -0.151 62.279 62.300 0.216 0.000 1.000 108 V CB -0.173 31.675 31.823 0.041 0.000 1.015 108 V HN 0.824 nan 8.190 nan 0.000 0.478 109 W N 2.117 123.632 121.300 0.358 0.000 2.706 109 W HA 0.555 5.212 4.660 -0.006 0.000 0.346 109 W C 0.296 176.990 176.519 0.292 0.000 1.071 109 W CA -0.977 56.522 57.345 0.255 0.000 1.206 109 W CB 0.997 30.526 29.460 0.114 0.000 1.413 109 W HN 0.457 nan 8.180 nan 0.000 0.542 110 E N 0.873 121.341 120.200 0.446 0.000 2.480 110 E HA 0.318 4.664 4.350 -0.007 0.000 0.258 110 E C 1.044 177.695 176.600 0.085 0.000 0.984 110 E CA 2.001 58.558 56.400 0.261 0.000 0.930 110 E CB 0.236 30.009 29.700 0.121 0.000 0.936 110 E HN 0.657 nan 8.360 nan 0.000 0.466 111 G N 2.952 111.657 108.800 -0.159 0.000 2.279 111 G HA2 -0.337 3.619 3.960 -0.007 0.000 0.223 111 G HA3 -0.337 3.619 3.960 -0.007 0.000 0.223 111 G C 1.053 175.846 174.900 -0.178 0.000 1.015 111 G CA 0.741 45.734 45.100 -0.179 0.000 0.621 111 G HN 0.855 nan 8.290 nan 0.000 0.506 112 T N -1.191 113.326 114.554 -0.062 0.000 3.081 112 T HA 0.421 4.767 4.350 -0.007 0.000 0.255 112 T C 0.954 175.679 174.700 0.041 0.000 1.113 112 T CA 1.185 63.217 62.100 -0.113 0.000 1.082 112 T CB -0.178 68.633 68.868 -0.096 0.000 0.939 112 T HN 1.338 nan 8.240 nan 0.000 0.506 113 Y N 0.161 120.606 120.300 0.241 0.000 2.420 113 Y HA 0.726 5.272 4.550 -0.006 0.000 0.334 113 Y C -0.321 175.751 175.900 0.286 0.000 1.094 113 Y CA -2.365 55.981 58.100 0.411 0.000 1.126 113 Y CB 0.848 39.628 38.460 0.534 0.000 1.217 113 Y HN -0.143 nan 8.280 nan 0.000 0.462 114 N N 3.577 122.584 118.700 0.513 0.000 2.816 114 N HA 0.159 4.895 4.740 -0.007 0.000 0.236 114 N C 0.653 176.400 175.510 0.395 0.000 1.076 114 N CA -0.274 52.974 53.050 0.330 0.000 0.902 114 N CB 0.475 39.115 38.487 0.254 0.000 1.149 114 N HN 0.999 nan 8.380 nan 0.000 0.506 115 R N 2.234 123.002 120.500 0.446 0.000 2.120 115 R HA -0.093 4.243 4.340 -0.007 0.000 0.234 115 R C 1.636 178.074 176.300 0.229 0.000 1.123 115 R CA 1.673 57.973 56.100 0.334 0.000 0.975 115 R CB 0.084 30.594 30.300 0.350 0.000 0.866 115 R HN 0.528 nan 8.270 nan 0.000 0.446 116 A N 0.219 123.157 122.820 0.198 0.000 1.883 116 A HA -0.146 4.170 4.320 -0.007 0.000 0.217 116 A C 2.239 179.914 177.584 0.153 0.000 1.186 116 A CA 1.765 53.893 52.037 0.152 0.000 0.624 116 A CB -0.689 18.382 19.000 0.119 0.000 0.822 116 A HN 0.223 nan 8.150 nan 0.000 0.444 117 V N 0.071 120.082 119.914 0.161 0.000 2.295 117 V HA -0.263 3.853 4.120 -0.007 0.000 0.246 117 V C 2.585 178.765 176.094 0.143 0.000 1.049 117 V CA 2.034 64.423 62.300 0.148 0.000 1.024 117 V CB -0.718 31.203 31.823 0.163 0.000 0.648 117 V HN 0.570 nan 8.190 nan 0.000 0.447 118 L N -0.515 120.795 121.223 0.146 0.000 2.056 118 L HA -0.158 4.178 4.340 -0.007 0.000 0.207 118 L C 2.394 179.415 176.870 0.252 0.000 1.078 118 L CA 1.464 56.369 54.840 0.108 0.000 0.749 118 L CB -0.742 41.352 42.059 0.059 0.000 0.901 118 L HN 0.329 nan 8.230 nan 0.000 0.433 119 D N -0.024 120.536 120.400 0.266 0.000 2.117 119 D HA -0.204 4.432 4.640 -0.007 0.000 0.197 119 D C 1.886 178.366 176.300 0.299 0.000 0.987 119 D CA 1.385 55.602 54.000 0.363 0.000 0.829 119 D CB -0.194 40.767 40.800 0.268 0.000 0.961 119 D HN 0.277 nan 8.370 nan 0.000 0.460 120 N N -0.398 118.421 118.700 0.198 0.000 2.084 120 N HA -0.222 4.514 4.740 -0.007 0.000 0.190 120 N C 1.874 177.469 175.510 0.142 0.000 1.030 120 N CA 1.026 54.164 53.050 0.147 0.000 0.849 120 N CB -0.401 38.157 38.487 0.119 0.000 1.012 120 N HN 0.150 nan 8.380 nan 0.000 0.423 121 Y N 0.010 120.303 120.300 -0.012 0.000 2.097 121 Y HA -0.261 4.285 4.550 -0.006 0.000 0.282 121 Y C 1.705 177.533 175.900 -0.119 0.000 1.152 121 Y CA 1.967 59.990 58.100 -0.127 0.000 1.136 121 Y CB -0.785 37.492 38.460 -0.305 0.000 0.975 121 Y HN 0.230 nan 8.280 nan 0.000 0.498 122 Y N -0.584 119.744 120.300 0.047 0.000 2.293 122 Y HA -0.118 4.428 4.550 -0.007 0.000 0.291 122 Y C 2.606 178.526 175.900 0.033 0.000 1.137 122 Y CA 0.622 58.687 58.100 -0.059 0.000 1.202 122 Y CB -0.508 37.893 38.460 -0.098 0.000 0.990 122 Y HN 0.262 nan 8.280 nan 0.000 0.537 123 A N 0.500 123.501 122.820 0.300 0.000 1.930 123 A HA -0.194 4.122 4.320 -0.007 0.000 0.217 123 A C 2.072 179.703 177.584 0.078 0.000 1.175 123 A CA 1.565 53.729 52.037 0.211 0.000 0.627 123 A CB -0.410 18.671 19.000 0.136 0.000 0.815 123 A HN 0.371 nan 8.150 nan 0.000 0.443 124 K N -0.419 119.989 120.400 0.014 0.000 2.211 124 K HA -0.125 4.191 4.320 -0.007 0.000 0.203 124 K C 1.849 178.416 176.600 -0.056 0.000 1.050 124 K CA 1.400 57.667 56.287 -0.032 0.000 0.945 124 K CB -0.119 32.344 32.500 -0.063 0.000 0.732 124 K HN 0.614 nan 8.250 nan 0.000 0.451 125 Q N 0.580 120.327 119.800 -0.088 0.000 2.403 125 Q HA 0.050 4.386 4.340 -0.007 0.000 0.203 125 Q C -0.574 175.436 176.000 0.016 0.000 0.932 125 Q CA 0.060 55.823 55.803 -0.067 0.000 0.945 125 Q CB 0.261 28.929 28.738 -0.116 0.000 1.045 125 Q HN 0.107 nan 8.270 nan 0.000 0.511 126 K N 1.537 121.968 120.400 0.051 0.000 3.689 126 K HA -0.185 4.131 4.320 -0.007 0.000 0.276 126 K C -0.143 176.507 176.600 0.083 0.000 0.932 126 K CA 0.225 56.554 56.287 0.071 0.000 0.758 126 K CB -1.936 30.587 32.500 0.038 0.000 1.500 126 K HN 0.439 nan 8.250 nan 0.000 0.448 127 I N -2.775 117.869 120.570 0.123 0.000 2.834 127 I HA 0.405 4.571 4.170 -0.007 0.000 0.305 127 I C 0.252 176.422 176.117 0.089 0.000 1.008 127 I CA -0.358 61.004 61.300 0.104 0.000 1.273 127 I CB 1.582 39.659 38.000 0.128 0.000 1.432 127 I HN -0.046 nan 8.210 nan 0.000 0.557 128 T N 3.377 117.975 114.554 0.074 0.000 2.886 128 T HA 0.562 4.908 4.350 -0.007 0.000 0.292 128 T C -0.607 174.150 174.700 0.094 0.000 1.012 128 T CA -0.439 61.702 62.100 0.068 0.000 0.982 128 T CB 1.937 70.841 68.868 0.060 0.000 1.018 128 T HN 0.452 nan 8.240 nan 0.000 0.451 129 V N 2.147 122.120 119.914 0.097 0.000 2.495 129 V HA 0.821 4.937 4.120 -0.007 0.000 0.298 129 V C 0.674 176.923 176.094 0.258 0.000 1.031 129 V CA -0.711 61.700 62.300 0.185 0.000 0.871 129 V CB 1.853 33.743 31.823 0.113 0.000 0.988 129 V HN 1.029 nan 8.190 nan 0.000 0.432 130 G N 2.769 111.772 108.800 0.339 0.000 2.461 130 G HA2 0.708 4.664 3.960 -0.007 0.000 0.329 130 G HA3 0.708 4.664 3.960 -0.007 0.000 0.329 130 G C -1.582 173.586 174.900 0.446 0.000 1.170 130 G CA -0.541 44.787 45.100 0.380 0.000 0.935 130 G HN 0.625 nan 8.290 nan 0.000 0.492 131 L N 1.000 122.451 121.223 0.381 0.000 2.528 131 L HA 0.578 4.914 4.340 -0.007 0.000 0.267 131 L C 0.187 177.260 176.870 0.338 0.000 0.961 131 L CA -0.454 54.559 54.840 0.288 0.000 0.866 131 L CB 1.866 43.957 42.059 0.054 0.000 1.248 131 L HN 0.757 nan 8.230 nan 0.000 0.404 132 T N 1.805 116.507 114.554 0.247 0.000 2.867 132 T HA 0.797 5.143 4.350 -0.007 0.000 0.282 132 T C -0.641 174.097 174.700 0.064 0.000 1.000 132 T CA -0.742 61.462 62.100 0.174 0.000 1.042 132 T CB 1.753 70.680 68.868 0.098 0.000 0.973 132 T HN 0.719 nan 8.240 nan 0.000 0.465 133 V N 3.312 123.208 119.914 -0.030 0.000 2.891 133 V HA 0.660 4.776 4.120 -0.007 0.000 0.304 133 V C -2.003 174.012 176.094 -0.132 0.000 1.171 133 V CA -1.070 61.159 62.300 -0.117 0.000 0.943 133 V CB 1.646 33.234 31.823 -0.391 0.000 1.037 133 V HN 0.909 nan 8.190 nan 0.000 0.427 134 F N 4.566 124.417 119.950 -0.165 0.000 2.450 134 F HA 0.883 5.407 4.527 -0.006 0.000 0.332 134 F C 0.517 176.260 175.800 -0.096 0.000 1.093 134 F CA -0.259 57.678 58.000 -0.104 0.000 1.003 134 F CB 2.262 41.200 39.000 -0.104 0.000 1.151 134 F HN 0.690 nan 8.300 nan 0.000 0.474 135 A N 2.959 125.848 122.820 0.114 0.000 2.569 135 A HA 0.706 5.022 4.320 -0.007 0.000 0.282 135 A C -1.739 175.912 177.584 0.111 0.000 1.165 135 A CA -0.532 51.578 52.037 0.121 0.000 0.747 135 A CB 0.543 19.610 19.000 0.111 0.000 1.215 135 A HN 0.491 nan 8.150 nan 0.000 0.431 136 V N 2.282 122.243 119.914 0.077 0.000 2.495 136 V HA 0.844 4.960 4.120 -0.007 0.000 0.298 136 V C 1.002 177.163 176.094 0.112 0.000 1.031 136 V CA 0.708 63.051 62.300 0.072 0.000 0.871 136 V CB 0.824 32.668 31.823 0.035 0.000 0.988 136 V HN 2.223 nan 8.190 nan 0.000 0.432 137 G N 5.137 114.010 108.800 0.121 0.000 2.525 137 G HA2 -0.201 3.755 3.960 -0.007 0.000 0.248 137 G HA3 -0.201 3.755 3.960 -0.007 0.000 0.248 137 G C 0.444 175.448 174.900 0.173 0.000 1.238 137 G CA 0.090 45.277 45.100 0.145 0.000 0.926 137 G HN 0.594 nan 8.290 nan 0.000 0.574 138 R N -0.229 120.372 120.500 0.168 0.000 2.357 138 R HA 0.065 4.401 4.340 -0.007 0.000 0.202 138 R C 2.064 178.413 176.300 0.083 0.000 1.047 138 R CA 1.312 57.472 56.100 0.101 0.000 1.034 138 R CB -0.822 29.484 30.300 0.011 0.000 0.875 138 R HN 0.663 nan 8.270 nan 0.000 0.473 139 Y N 0.392 120.708 120.300 0.028 0.000 2.421 139 Y HA -0.096 4.450 4.550 -0.007 0.000 0.292 139 Y C 2.195 178.143 175.900 0.081 0.000 1.136 139 Y CA 0.677 58.834 58.100 0.096 0.000 1.255 139 Y CB -0.182 38.390 38.460 0.187 0.000 0.991 139 Y HN -0.047 nan 8.280 nan 0.000 0.552 140 I N -0.078 120.616 120.570 0.206 0.000 2.113 140 I HA -0.294 3.872 4.170 -0.007 0.000 0.238 140 I C 1.934 178.088 176.117 0.061 0.000 1.070 140 I CA 1.626 63.000 61.300 0.123 0.000 1.332 140 I CB -0.340 37.715 38.000 0.091 0.000 1.044 140 I HN 0.145 nan 8.210 nan 0.000 0.402 141 E N -0.219 120.003 120.200 0.036 0.000 2.150 141 E HA -0.190 4.156 4.350 -0.007 0.000 0.193 141 E C 2.144 178.668 176.600 -0.127 0.000 0.985 141 E CA 0.959 57.344 56.400 -0.025 0.000 0.814 141 E CB -0.159 29.534 29.700 -0.012 0.000 0.752 141 E HN 0.508 nan 8.360 nan 0.000 0.466 142 H N -1.857 117.019 119.070 -0.323 0.000 2.403 142 H HA 0.006 4.558 4.556 -0.007 0.000 0.298 142 H C 0.848 175.794 175.328 -0.637 0.000 1.059 142 H CA 1.281 56.945 56.048 -0.641 0.000 1.363 142 H CB 0.411 29.471 29.762 -1.171 0.000 1.410 142 H HN 0.323 nan 8.280 nan 0.000 0.528 143 Y N -1.855 118.520 120.300 0.126 0.000 2.435 143 Y HA 0.004 4.550 4.550 -0.007 0.000 0.270 143 Y C 1.954 177.926 175.900 0.121 0.000 1.093 143 Y CA -0.359 57.809 58.100 0.113 0.000 1.226 143 Y CB 0.295 38.822 38.460 0.113 0.000 1.289 143 Y HN -0.055 nan 8.280 nan 0.000 0.529 144 L N 1.366 122.718 121.223 0.215 0.000 2.012 144 L HA -0.175 4.161 4.340 -0.007 0.000 0.210 144 L C 2.466 179.411 176.870 0.127 0.000 1.073 144 L CA 2.000 56.932 54.840 0.154 0.000 0.748 144 L CB -0.536 41.572 42.059 0.081 0.000 0.891 144 L HN 0.246 nan 8.230 nan 0.000 0.431 145 E N 0.023 120.265 120.200 0.071 0.000 2.051 145 E HA -0.256 4.090 4.350 -0.007 0.000 0.192 145 E C 1.955 178.582 176.600 0.045 0.000 0.991 145 E CA 1.814 58.229 56.400 0.024 0.000 0.799 145 E CB -0.107 29.593 29.700 0.001 0.000 0.748 145 E HN 0.677 nan 8.360 nan 0.000 0.449 146 E N -0.512 119.746 120.200 0.097 0.000 2.110 146 E HA -0.169 4.177 4.350 -0.007 0.000 0.193 146 E C 2.011 178.685 176.600 0.124 0.000 0.988 146 E CA 1.001 57.467 56.400 0.109 0.000 0.804 146 E CB -0.322 29.470 29.700 0.152 0.000 0.745 146 E HN 0.252 nan 8.360 nan 0.000 0.458 147 F N 1.447 121.427 119.950 0.049 0.000 2.084 147 F HA -0.146 4.377 4.527 -0.007 0.000 0.296 147 F C 1.956 177.719 175.800 -0.062 0.000 1.111 147 F CA 1.266 59.289 58.000 0.038 0.000 1.224 147 F CB -0.101 38.907 39.000 0.014 0.000 0.991 147 F HN -0.111 nan 8.300 nan 0.000 0.471 148 L N -0.577 120.618 121.223 -0.046 0.000 2.056 148 L HA -0.209 4.127 4.340 -0.007 0.000 0.207 148 L C 2.344 179.009 176.870 -0.341 0.000 1.078 148 L CA 1.724 56.366 54.840 -0.330 0.000 0.749 148 L CB -1.198 40.718 42.059 -0.239 0.000 0.901 148 L HN 0.145 nan 8.230 nan 0.000 0.433 149 T N -0.638 113.811 114.554 -0.176 0.000 2.746 149 T HA -0.162 4.184 4.350 -0.007 0.000 0.267 149 T C 2.128 176.739 174.700 -0.148 0.000 1.039 149 T CA 1.687 63.709 62.100 -0.130 0.000 1.142 149 T CB -0.178 68.654 68.868 -0.060 0.000 0.866 149 T HN 0.547 nan 8.240 nan 0.000 0.444 150 S N 1.697 117.323 115.700 -0.124 0.000 2.387 150 S HA 0.119 4.585 4.470 -0.007 0.000 0.226 150 S C 2.418 176.866 174.600 -0.254 0.000 1.026 150 S CA 0.763 58.944 58.200 -0.031 0.000 0.972 150 S CB -0.507 62.796 63.200 0.172 0.000 0.814 150 S HN 0.473 nan 8.310 nan 0.000 0.477 151 A N 2.716 125.176 122.820 -0.599 0.000 1.898 151 A HA -0.080 4.236 4.320 -0.007 0.000 0.216 151 A C 2.096 179.435 177.584 -0.409 0.000 1.181 151 A CA 1.723 53.108 52.037 -1.087 0.000 0.620 151 A CB -1.291 16.921 19.000 -1.314 0.000 0.819 151 A HN 0.631 nan 8.150 nan 0.000 0.442 152 N N -0.032 118.535 118.700 -0.222 0.000 2.104 152 N HA -0.210 4.526 4.740 -0.007 0.000 0.190 152 N C 1.678 177.144 175.510 -0.074 0.000 1.024 152 N CA 2.146 55.219 53.050 0.038 0.000 0.853 152 N CB -0.258 38.236 38.487 0.013 0.000 1.008 152 N HN 0.555 nan 8.380 nan 0.000 0.424 153 K N -1.670 118.598 120.400 -0.220 0.000 2.228 153 K HA -0.062 4.254 4.320 -0.007 0.000 0.202 153 K C 0.889 177.231 176.600 -0.429 0.000 1.051 153 K CA 0.959 57.035 56.287 -0.353 0.000 0.960 153 K CB 0.054 32.245 32.500 -0.515 0.000 0.743 153 K HN 0.396 nan 8.250 nan 0.000 0.458 154 H N -1.869 117.142 119.070 -0.099 0.000 3.017 154 H HA 0.060 4.612 4.556 -0.006 0.000 0.255 154 H C -0.535 174.778 175.328 -0.024 0.000 0.990 154 H CA -0.294 55.734 56.048 -0.033 0.000 1.205 154 H CB 0.199 30.006 29.762 0.074 0.000 1.460 154 H HN 0.024 nan 8.280 nan 0.000 0.478 155 F N 3.644 123.418 119.950 -0.293 0.000 2.444 155 F HA 0.179 4.701 4.527 -0.007 0.000 0.360 155 F C 0.714 176.501 175.800 -0.022 0.000 1.106 155 F CA -0.610 57.252 58.000 -0.230 0.000 1.170 155 F CB 0.320 39.031 39.000 -0.481 0.000 1.113 155 F HN -0.008 nan 8.300 nan 0.000 0.521 156 M N 5.112 124.454 119.600 -0.431 0.000 2.253 156 M HA -0.190 4.286 4.480 -0.007 0.000 0.199 156 M C -0.484 175.794 176.300 -0.038 0.000 0.342 156 M CA 0.313 55.421 55.300 -0.320 0.000 0.417 156 M CB -2.877 29.369 32.600 -0.590 0.000 1.338 156 M HN 0.161 nan 8.290 nan 0.000 0.920 157 V N 0.386 120.305 119.914 0.009 0.000 2.617 157 V HA 0.340 4.456 4.120 -0.007 0.000 0.304 157 V C 1.713 177.802 176.094 -0.009 0.000 1.040 157 V CA 1.647 63.955 62.300 0.012 0.000 1.149 157 V CB 0.798 32.636 31.823 0.026 0.000 0.914 157 V HN 1.004 nan 8.190 nan 0.000 0.487 158 G N 3.365 112.107 108.800 -0.097 0.000 2.176 158 G HA2 -0.161 3.795 3.960 -0.007 0.000 0.232 158 G HA3 -0.161 3.795 3.960 -0.007 0.000 0.232 158 G C 0.028 174.611 174.900 -0.530 0.000 0.986 158 G CA -0.009 44.927 45.100 -0.274 0.000 0.643 158 G HN 0.772 nan 8.290 nan 0.000 0.522 159 H N 0.021 119.063 119.070 -0.046 0.000 2.821 159 H HA 0.418 4.969 4.556 -0.007 0.000 0.373 159 H C -2.752 172.538 175.328 -0.062 0.000 1.165 159 H CA -1.807 54.213 56.048 -0.047 0.000 1.154 159 H CB 2.086 31.807 29.762 -0.067 0.000 1.765 159 H HN 0.003 nan 8.280 nan 0.000 0.549 160 P HA 0.042 nan 4.420 nan 0.000 0.267 160 P C -0.603 176.685 177.300 -0.020 0.000 1.205 160 P CA 0.090 63.191 63.100 0.001 0.000 0.765 160 P CB 0.652 32.360 31.700 0.014 0.000 0.828 161 V N 5.426 125.277 119.914 -0.105 0.000 2.789 161 V HA 0.468 4.584 4.120 -0.007 0.000 0.311 161 V C -0.045 175.837 176.094 -0.352 0.000 1.073 161 V CA -0.556 61.639 62.300 -0.174 0.000 0.921 161 V CB 2.217 33.918 31.823 -0.204 0.000 1.009 161 V HN 0.351 nan 8.190 nan 0.000 0.426 162 I N 3.838 124.198 120.570 -0.350 0.000 2.447 162 I HA 0.471 4.637 4.170 -0.007 0.000 0.287 162 I C -1.065 174.714 176.117 -0.563 0.000 1.023 162 I CA -0.227 60.790 61.300 -0.472 0.000 1.083 162 I CB 1.728 39.472 38.000 -0.426 0.000 1.245 162 I HN 0.431 nan 8.210 nan 0.000 0.434 163 F N 5.321 125.136 119.950 -0.225 0.000 2.410 163 F HA 0.394 4.917 4.527 -0.006 0.000 0.349 163 F C -0.421 175.272 175.800 -0.179 0.000 1.117 163 F CA -0.705 57.205 58.000 -0.150 0.000 1.104 163 F CB 0.838 39.830 39.000 -0.014 0.000 1.122 163 F HN 0.311 nan 8.300 nan 0.000 0.483 164 Y N 4.359 124.851 120.300 0.320 0.000 2.369 164 Y HA 0.484 5.029 4.550 -0.008 0.000 0.337 164 Y C -0.113 175.855 175.900 0.113 0.000 0.961 164 Y CA -0.759 57.488 58.100 0.244 0.000 1.186 164 Y CB 0.775 39.342 38.460 0.178 0.000 1.139 164 Y HN 0.359 nan 8.280 nan 0.000 0.494 165 I N 4.864 125.588 120.570 0.256 0.000 2.339 165 I HA 0.309 4.475 4.170 -0.007 0.000 0.290 165 I C -0.650 175.471 176.117 0.007 0.000 0.994 165 I CA -0.636 60.709 61.300 0.074 0.000 1.191 165 I CB 1.015 39.064 38.000 0.082 0.000 1.343 165 I HN 0.472 nan 8.210 nan 0.000 0.458 166 M N 8.007 127.462 119.600 -0.241 0.000 2.066 166 M HA 0.439 4.915 4.480 -0.007 0.000 0.340 166 M C -0.464 175.753 176.300 -0.138 0.000 1.053 166 M CA -0.566 54.548 55.300 -0.310 0.000 0.983 166 M CB 1.394 33.407 32.600 -0.977 0.000 1.520 166 M HN 0.411 nan 8.290 nan 0.000 0.428 167 V N 0.244 120.153 119.914 -0.009 0.000 3.040 167 V HA 0.699 4.816 4.120 -0.007 0.000 0.312 167 V C 0.174 176.305 176.094 0.061 0.000 1.115 167 V CA -0.751 61.572 62.300 0.038 0.000 0.998 167 V CB 2.177 34.024 31.823 0.041 0.000 1.042 167 V HN 0.845 nan 8.190 nan 0.000 0.433 168 D N -0.157 120.284 120.400 0.068 0.000 2.333 168 D HA 0.044 4.680 4.640 -0.007 0.000 0.208 168 D C -0.000 176.334 176.300 0.057 0.000 0.984 168 D CA 0.523 54.563 54.000 0.067 0.000 0.873 168 D CB 0.582 41.422 40.800 0.067 0.000 0.935 168 D HN 0.660 nan 8.370 nan 0.000 0.521 169 D N 0.521 120.953 120.400 0.054 0.000 2.402 169 D HA 0.113 4.749 4.640 -0.007 0.000 0.252 169 D C 0.976 177.301 176.300 0.042 0.000 1.294 169 D CA -0.606 53.422 54.000 0.046 0.000 0.948 169 D CB 2.015 42.842 40.800 0.044 0.000 1.202 169 D HN -0.262 nan 8.370 nan 0.000 0.561 170 V N 2.698 122.636 119.914 0.040 0.000 2.759 170 V HA -0.170 3.946 4.120 -0.007 0.000 0.256 170 V C 2.380 178.493 176.094 0.032 0.000 1.080 170 V CA 1.994 64.317 62.300 0.037 0.000 1.101 170 V CB -0.534 31.309 31.823 0.033 0.000 0.698 170 V HN 0.662 nan 8.190 nan 0.000 0.477 171 S N 0.512 116.229 115.700 0.028 0.000 2.507 171 S HA -0.095 4.371 4.470 -0.007 0.000 0.235 171 S C 1.727 176.340 174.600 0.022 0.000 0.988 171 S CA 0.669 58.883 58.200 0.024 0.000 0.944 171 S CB -0.298 62.914 63.200 0.021 0.000 0.762 171 S HN 0.641 nan 8.310 nan 0.000 0.526 172 R N 0.002 120.518 120.500 0.025 0.000 2.362 172 R HA 0.331 4.667 4.340 -0.007 0.000 0.227 172 R C 0.141 176.452 176.300 0.018 0.000 0.905 172 R CA -0.191 55.922 56.100 0.022 0.000 1.067 172 R CB -0.237 30.081 30.300 0.029 0.000 1.078 172 R HN 0.472 nan 8.270 nan 0.000 0.516 173 M N 3.073 122.685 119.600 0.020 0.000 2.307 173 M HA 0.142 4.618 4.480 -0.007 0.000 0.346 173 M C -2.382 173.912 176.300 -0.011 0.000 1.552 173 M CA -1.782 53.524 55.300 0.009 0.000 1.116 173 M CB 0.519 33.135 32.600 0.026 0.000 1.889 173 M HN -0.261 nan 8.290 nan 0.000 0.460 174 P HA 0.167 nan 4.420 nan 0.000 0.275 174 P C -1.162 176.086 177.300 -0.087 0.000 1.276 174 P CA 0.134 63.207 63.100 -0.045 0.000 0.782 174 P CB 0.202 31.877 31.700 -0.042 0.000 0.851 175 L N 5.504 126.692 121.223 -0.058 0.000 2.328 175 L HA 0.313 4.649 4.340 -0.007 0.000 0.280 175 L C 0.924 177.756 176.870 -0.062 0.000 1.111 175 L CA -0.603 54.197 54.840 -0.066 0.000 0.909 175 L CB -0.398 41.675 42.059 0.024 0.000 1.277 175 L HN 0.354 nan 8.230 nan 0.000 0.433 176 I N -1.158 119.343 120.570 -0.115 0.000 2.970 176 I HA 0.380 4.546 4.170 -0.007 0.000 0.310 176 I C 0.244 176.337 176.117 -0.040 0.000 1.010 176 I CA -0.661 60.594 61.300 -0.074 0.000 1.228 176 I CB 1.042 38.986 38.000 -0.093 0.000 1.433 176 I HN 0.448 nan 8.210 nan 0.000 0.573 177 E N 3.370 123.561 120.200 -0.016 0.000 2.289 177 E HA 0.396 4.742 4.350 -0.007 0.000 0.278 177 E C -1.299 175.311 176.600 0.015 0.000 1.032 177 E CA -0.594 55.812 56.400 0.011 0.000 0.854 177 E CB 1.059 30.763 29.700 0.007 0.000 1.046 177 E HN 0.558 nan 8.360 nan 0.000 0.409 178 L N 3.163 124.416 121.223 0.050 0.000 2.344 178 L HA 0.533 4.869 4.340 -0.007 0.000 0.272 178 L C 0.840 177.734 176.870 0.041 0.000 1.035 178 L CA -0.744 54.137 54.840 0.069 0.000 0.807 178 L CB 1.641 43.781 42.059 0.134 0.000 1.237 178 L HN 0.668 nan 8.230 nan 0.000 0.442 179 G N 0.796 109.614 108.800 0.030 0.000 2.568 179 G HA2 0.510 4.466 3.960 -0.007 0.000 0.293 179 G HA3 0.510 4.466 3.960 -0.007 0.000 0.293 179 G C -2.672 172.226 174.900 -0.002 0.000 1.347 179 G CA -1.333 43.770 45.100 0.006 0.000 1.039 179 G HN 0.338 nan 8.290 nan 0.000 0.523 180 P HA 0.143 nan 4.420 nan 0.000 0.264 180 P C 0.557 177.837 177.300 -0.033 0.000 1.183 180 P CA 0.345 63.432 63.100 -0.022 0.000 0.763 180 P CB 0.360 32.045 31.700 -0.024 0.000 0.807 181 L N -1.212 119.988 121.223 -0.038 0.000 4.696 181 L HA -0.279 4.057 4.340 -0.007 0.000 0.425 181 L C 0.243 177.063 176.870 -0.084 0.000 1.115 181 L CA 0.763 55.572 54.840 -0.052 0.000 0.996 181 L CB -1.114 40.914 42.059 -0.052 0.000 2.077 181 L HN 0.492 nan 8.230 nan 0.000 0.792 182 R N 0.230 120.682 120.500 -0.081 0.000 2.637 182 R HA 0.799 5.135 4.340 -0.007 0.000 0.291 182 R C -0.046 176.203 176.300 -0.085 0.000 0.963 182 R CA 0.294 56.303 56.100 -0.151 0.000 0.901 182 R CB 2.086 32.342 30.300 -0.073 0.000 1.160 182 R HN 0.249 nan 8.270 nan 0.000 0.457 183 S N 1.171 116.790 115.700 -0.135 0.000 2.643 183 S HA 0.831 5.297 4.470 -0.007 0.000 0.270 183 S C -1.182 173.458 174.600 0.067 0.000 1.166 183 S CA -0.917 57.281 58.200 -0.003 0.000 0.815 183 S CB 1.309 64.464 63.200 -0.075 0.000 1.139 183 S HN 0.570 nan 8.310 nan 0.000 0.472 184 F N -1.219 118.679 119.950 -0.087 0.000 2.831 184 F HA 0.887 5.412 4.527 -0.004 0.000 0.318 184 F C -2.041 173.716 175.800 -0.072 0.000 1.174 184 F CA -1.060 56.902 58.000 -0.063 0.000 0.918 184 F CB 1.082 40.133 39.000 0.085 0.000 1.364 184 F HN 0.995 nan 8.300 nan 0.000 0.475 185 K N 0.928 121.283 120.400 -0.075 0.000 2.562 185 K HA 0.747 5.063 4.320 -0.007 0.000 0.267 185 K C -2.458 174.117 176.600 -0.042 0.000 0.938 185 K CA -1.001 55.110 56.287 -0.293 0.000 0.840 185 K CB 2.430 34.739 32.500 -0.317 0.000 1.390 185 K HN 0.629 nan 8.250 nan 0.000 0.428 186 V N 2.073 121.857 119.914 -0.216 0.000 2.628 186 V HA 0.607 4.723 4.120 -0.007 0.000 0.306 186 V C -1.142 174.700 176.094 -0.419 0.000 1.045 186 V CA -0.692 61.541 62.300 -0.113 0.000 0.905 186 V CB 1.071 32.942 31.823 0.081 0.000 0.997 186 V HN 0.674 nan 8.190 nan 0.000 0.436 187 F N 1.854 121.816 119.950 0.020 0.000 2.551 187 F HA 0.539 5.062 4.527 -0.006 0.000 0.316 187 F C 0.086 175.889 175.800 0.005 0.000 1.089 187 F CA -0.773 57.237 58.000 0.017 0.000 0.915 187 F CB 1.983 40.997 39.000 0.025 0.000 1.186 187 F HN 0.306 nan 8.300 nan 0.000 0.456 188 K N 4.959 125.483 120.400 0.206 0.000 2.227 188 K HA 0.660 4.976 4.320 -0.007 0.000 0.280 188 K C -0.896 175.786 176.600 0.135 0.000 1.041 188 K CA -0.336 56.028 56.287 0.128 0.000 0.905 188 K CB 0.711 33.264 32.500 0.090 0.000 1.068 188 K HN 0.765 nan 8.250 nan 0.000 0.470 189 I N -0.090 120.544 120.570 0.107 0.000 2.957 189 I HA 0.466 4.632 4.170 -0.007 0.000 0.310 189 I C -0.751 175.416 176.117 0.083 0.000 1.063 189 I CA -1.268 60.095 61.300 0.104 0.000 1.033 189 I CB 1.737 39.811 38.000 0.124 0.000 1.230 189 I HN 0.480 nan 8.210 nan 0.000 0.447 190 K N 3.896 124.339 120.400 0.072 0.000 2.322 190 K HA 0.400 4.716 4.320 -0.007 0.000 0.283 190 K C -2.382 174.251 176.600 0.055 0.000 1.042 190 K CA -1.433 54.887 56.287 0.054 0.000 0.958 190 K CB 0.694 33.218 32.500 0.039 0.000 0.984 190 K HN 0.492 nan 8.250 nan 0.000 0.473 191 P HA 0.133 nan 4.420 nan 0.000 0.287 191 P C -1.002 176.315 177.300 0.028 0.000 1.294 191 P CA -0.334 62.792 63.100 0.044 0.000 0.776 191 P CB 1.072 32.800 31.700 0.047 0.000 0.889 192 E N 2.972 123.182 120.200 0.017 0.000 2.390 192 E HA 0.043 4.389 4.350 -0.007 0.000 0.261 192 E C 0.957 177.556 176.600 -0.000 0.000 1.076 192 E CA -0.253 56.147 56.400 -0.000 0.000 0.905 192 E CB 0.868 30.556 29.700 -0.020 0.000 0.984 192 E HN 0.284 nan 8.360 nan 0.000 0.427 193 K N 1.231 121.626 120.400 -0.009 0.000 2.057 193 K HA -0.071 4.245 4.320 -0.007 0.000 0.207 193 K C 0.653 177.245 176.600 -0.013 0.000 1.049 193 K CA 1.196 57.480 56.287 -0.005 0.000 0.931 193 K CB 0.042 32.535 32.500 -0.012 0.000 0.714 193 K HN 0.259 nan 8.250 nan 0.000 0.440 194 R N 0.688 121.149 120.500 -0.065 0.000 2.368 194 R HA 0.103 4.439 4.340 -0.007 0.000 0.302 194 R C 0.973 177.185 176.300 -0.147 0.000 1.002 194 R CA -0.458 55.558 56.100 -0.139 0.000 0.929 194 R CB 0.615 30.763 30.300 -0.253 0.000 1.073 194 R HN 0.330 nan 8.270 nan 0.000 0.464 195 W N 3.159 124.393 121.300 -0.109 0.000 2.350 195 W HA -0.221 4.434 4.660 -0.007 0.000 0.289 195 W C 0.408 176.798 176.519 -0.215 0.000 1.215 195 W CA 0.769 58.023 57.345 -0.151 0.000 1.236 195 W CB -0.340 29.039 29.460 -0.136 0.000 1.130 195 W HN 0.568 nan 8.180 nan 0.000 0.541 196 Q N 1.129 120.290 119.800 -1.065 0.000 2.124 196 Q HA -0.160 4.176 4.340 -0.007 0.000 0.202 196 Q C 1.796 177.519 176.000 -0.462 0.000 0.977 196 Q CA 2.314 57.443 55.803 -1.124 0.000 0.850 196 Q CB -0.504 27.444 28.738 -1.317 0.000 0.901 196 Q HN 0.251 nan 8.270 nan 0.000 0.429 197 D N -0.355 119.855 120.400 -0.315 0.000 2.234 197 D HA -0.008 4.628 4.640 -0.007 0.000 0.205 197 D C 1.718 177.954 176.300 -0.107 0.000 0.962 197 D CA 0.560 54.466 54.000 -0.157 0.000 0.855 197 D CB 0.162 40.893 40.800 -0.115 0.000 0.951 197 D HN 0.284 nan 8.370 nan 0.000 0.500 198 I N 0.503 121.011 120.570 -0.103 0.000 2.202 198 I HA -0.237 3.929 4.170 -0.007 0.000 0.242 198 I C 2.560 178.589 176.117 -0.147 0.000 1.091 198 I CA 0.756 62.003 61.300 -0.089 0.000 1.368 198 I CB -0.163 37.801 38.000 -0.061 0.000 1.058 198 I HN -0.073 nan 8.210 nan 0.000 0.410 199 S N 0.698 116.330 115.700 -0.113 0.000 2.368 199 S HA -0.149 4.317 4.470 -0.007 0.000 0.224 199 S C 2.125 176.654 174.600 -0.119 0.000 1.029 199 S CA 1.318 59.452 58.200 -0.110 0.000 0.988 199 S CB -0.088 63.125 63.200 0.020 0.000 0.838 199 S HN 0.270 nan 8.310 nan 0.000 0.462 200 M N 0.195 119.751 119.600 -0.073 0.000 2.200 200 M HA 0.026 4.502 4.480 -0.007 0.000 0.265 200 M C 2.116 178.419 176.300 0.004 0.000 1.066 200 M CA 0.947 56.241 55.300 -0.010 0.000 1.127 200 M CB -0.348 32.263 32.600 0.017 0.000 1.379 200 M HN 0.314 nan 8.290 nan 0.000 0.420 201 M N 0.129 119.703 119.600 -0.044 0.000 2.358 201 M HA -0.136 4.340 4.480 -0.007 0.000 0.264 201 M C 1.926 178.058 176.300 -0.279 0.000 1.064 201 M CA 1.526 56.763 55.300 -0.105 0.000 1.093 201 M CB -1.027 31.527 32.600 -0.077 0.000 1.401 201 M HN 0.263 nan 8.290 nan 0.000 0.440 202 R N -0.642 119.616 120.500 -0.403 0.000 2.117 202 R HA -0.167 4.169 4.340 -0.007 0.000 0.243 202 R C 2.094 178.212 176.300 -0.304 0.000 1.143 202 R CA 1.208 56.896 56.100 -0.685 0.000 0.968 202 R CB -0.301 29.395 30.300 -1.005 0.000 0.863 202 R HN 0.324 nan 8.270 nan 0.000 0.444 203 M N 0.798 120.272 119.600 -0.209 0.000 2.108 203 M HA -0.180 4.296 4.480 -0.007 0.000 0.261 203 M C 2.186 178.313 176.300 -0.289 0.000 1.066 203 M CA 1.619 56.836 55.300 -0.138 0.000 1.107 203 M CB -0.786 31.803 32.600 -0.019 0.000 1.356 203 M HN 0.097 nan 8.290 nan 0.000 0.406 204 K N -0.222 119.772 120.400 -0.677 0.000 2.001 204 K HA -0.121 4.195 4.320 -0.007 0.000 0.208 204 K C 1.863 178.240 176.600 -0.372 0.000 1.048 204 K CA 1.858 57.622 56.287 -0.871 0.000 0.932 204 K CB -0.015 31.553 32.500 -1.553 0.000 0.715 204 K HN 0.237 nan 8.250 nan 0.000 0.437 205 T N 1.842 116.268 114.554 -0.214 0.000 2.684 205 T HA -0.127 4.219 4.350 -0.007 0.000 0.267 205 T C 1.906 176.686 174.700 0.134 0.000 1.036 205 T CA 1.604 63.726 62.100 0.037 0.000 1.148 205 T CB -0.194 68.827 68.868 0.254 0.000 0.863 205 T HN 0.195 nan 8.240 nan 0.000 0.436 206 I N 1.221 121.857 120.570 0.111 0.000 2.163 206 I HA -0.146 4.020 4.170 -0.007 0.000 0.243 206 I C 2.915 179.013 176.117 -0.032 0.000 1.085 206 I CA 1.395 62.736 61.300 0.069 0.000 1.347 206 I CB -0.785 37.265 38.000 0.084 0.000 1.044 206 I HN 0.327 nan 8.210 nan 0.000 0.408 207 G N 0.330 109.085 108.800 -0.075 0.000 2.440 207 G HA2 -0.248 3.708 3.960 -0.007 0.000 0.218 207 G HA3 -0.248 3.708 3.960 -0.007 0.000 0.218 207 G C 1.497 176.315 174.900 -0.136 0.000 1.154 207 G CA 0.769 45.804 45.100 -0.109 0.000 0.767 207 G HN 0.439 nan 8.290 nan 0.000 0.552 208 E N -0.253 119.856 120.200 -0.151 0.000 2.077 208 E HA -0.134 4.212 4.350 -0.007 0.000 0.193 208 E C 2.270 178.696 176.600 -0.289 0.000 0.989 208 E CA 0.925 57.199 56.400 -0.211 0.000 0.800 208 E CB -0.243 29.309 29.700 -0.247 0.000 0.746 208 E HN 0.518 nan 8.360 nan 0.000 0.452 209 H N 0.254 119.166 119.070 -0.264 0.000 2.423 209 H HA -0.026 4.526 4.556 -0.007 0.000 0.297 209 H C 2.288 177.267 175.328 -0.583 0.000 1.075 209 H CA 0.910 56.707 56.048 -0.419 0.000 1.342 209 H CB 0.060 29.526 29.762 -0.492 0.000 1.395 209 H HN 0.183 nan 8.280 nan 0.000 0.530 210 I N 0.220 120.604 120.570 -0.310 0.000 2.179 210 I HA -0.236 3.930 4.170 -0.007 0.000 0.242 210 I C 2.467 178.404 176.117 -0.299 0.000 1.088 210 I CA 0.816 61.920 61.300 -0.326 0.000 1.357 210 I CB -0.156 37.715 38.000 -0.214 0.000 1.051 210 I HN 0.010 nan 8.210 nan 0.000 0.409 211 V N 0.932 120.713 119.914 -0.223 0.000 2.358 211 V HA -0.253 3.863 4.120 -0.007 0.000 0.246 211 V C 2.670 178.691 176.094 -0.122 0.000 1.047 211 V CA 1.937 64.135 62.300 -0.169 0.000 1.035 211 V CB -0.943 30.809 31.823 -0.120 0.000 0.658 211 V HN 0.480 nan 8.190 nan 0.000 0.452 212 A N -0.095 122.656 122.820 -0.115 0.000 1.898 212 A HA -0.189 4.127 4.320 -0.007 0.000 0.216 212 A C 2.036 179.727 177.584 0.179 0.000 1.181 212 A CA 2.118 54.167 52.037 0.019 0.000 0.620 212 A CB -0.357 18.643 19.000 -0.001 0.000 0.819 212 A HN 0.864 nan 8.150 nan 0.000 0.442 213 H N -4.040 115.024 119.070 -0.010 0.000 2.950 213 H HA 0.208 4.761 4.556 -0.006 0.000 0.202 213 H C 1.726 177.061 175.328 0.011 0.000 0.893 213 H CA 0.478 56.582 56.048 0.093 0.000 0.931 213 H CB -0.661 29.180 29.762 0.132 0.000 1.158 213 H HN 0.328 nan 8.280 nan 0.000 0.545 214 I N 2.791 122.974 120.570 -0.644 0.000 2.248 214 I HA -0.328 3.838 4.170 -0.007 0.000 0.248 214 I C 2.883 178.872 176.117 -0.214 0.000 1.107 214 I CA 2.351 63.407 61.300 -0.407 0.000 1.373 214 I CB -0.394 37.246 38.000 -0.600 0.000 1.055 214 I HN 0.368 nan 8.210 nan 0.000 0.418 215 Q N 0.432 120.036 119.800 -0.326 0.000 2.234 215 Q HA -0.222 4.114 4.340 -0.007 0.000 0.206 215 Q C 1.595 177.416 176.000 -0.299 0.000 0.980 215 Q CA 1.570 57.168 55.803 -0.342 0.000 0.869 215 Q CB -0.398 28.066 28.738 -0.456 0.000 0.912 215 Q HN 0.600 nan 8.270 nan 0.000 0.436 216 H N 0.095 119.158 119.070 -0.012 0.000 2.553 216 H HA 0.181 4.734 4.556 -0.005 0.000 0.265 216 H C 0.699 176.055 175.328 0.046 0.000 0.964 216 H CA 0.861 56.919 56.048 0.017 0.000 1.156 216 H CB 0.561 30.343 29.762 0.035 0.000 1.411 216 H HN 0.588 nan 8.280 nan 0.000 0.558 217 E N 0.632 120.925 120.200 0.154 0.000 2.372 217 E HA 0.107 4.453 4.350 -0.007 0.000 0.201 217 E C 0.583 177.262 176.600 0.132 0.000 0.938 217 E CA 0.127 56.631 56.400 0.173 0.000 0.944 217 E CB 1.287 31.159 29.700 0.287 0.000 0.937 217 E HN 0.125 nan 8.360 nan 0.000 0.495 218 V N -2.025 117.944 119.914 0.091 0.000 3.102 218 V HA 0.346 4.462 4.120 -0.007 0.000 0.312 218 V C -0.271 175.801 176.094 -0.038 0.000 1.135 218 V CA -0.849 61.491 62.300 0.067 0.000 1.022 218 V CB 2.281 34.190 31.823 0.143 0.000 1.056 218 V HN -0.158 nan 8.190 nan 0.000 0.436 219 D N 0.366 120.719 120.400 -0.078 0.000 2.277 219 D HA 0.241 4.877 4.640 -0.007 0.000 0.209 219 D C -0.353 175.531 176.300 -0.692 0.000 0.970 219 D CA 1.514 55.316 54.000 -0.330 0.000 0.874 219 D CB 0.588 41.240 40.800 -0.248 0.000 0.982 219 D HN 0.504 nan 8.370 nan 0.000 0.504 220 F N 0.050 119.982 119.950 -0.031 0.000 2.599 220 F HA 0.453 4.976 4.527 -0.007 0.000 0.311 220 F C -0.681 175.119 175.800 -0.000 0.000 1.076 220 F CA -1.170 56.794 58.000 -0.060 0.000 0.937 220 F CB 2.239 41.171 39.000 -0.113 0.000 1.282 220 F HN -0.330 nan 8.300 nan 0.000 0.460 221 L N 1.966 123.263 121.223 0.122 0.000 2.431 221 L HA 0.711 5.047 4.340 -0.007 0.000 0.266 221 L C -2.093 174.751 176.870 -0.044 0.000 0.978 221 L CA -0.423 54.488 54.840 0.119 0.000 0.822 221 L CB 1.644 43.736 42.059 0.055 0.000 1.310 221 L HN 0.468 nan 8.230 nan 0.000 0.409 222 F N 2.923 122.976 119.950 0.172 0.000 2.508 222 F HA 0.642 5.164 4.527 -0.007 0.000 0.325 222 F C -0.365 175.373 175.800 -0.104 0.000 1.090 222 F CA -0.278 57.758 58.000 0.059 0.000 0.945 222 F CB 1.924 41.032 39.000 0.180 0.000 1.156 222 F HN 0.433 nan 8.300 nan 0.000 0.463 223 C N 4.819 124.005 119.300 -0.189 0.000 2.322 223 C HA 0.764 5.220 4.460 -0.007 0.000 0.324 223 C C -0.238 174.559 174.990 -0.321 0.000 1.249 223 C CA -1.007 57.783 59.018 -0.381 0.000 1.453 223 C CB -0.127 27.060 27.740 -0.922 0.000 2.145 223 C HN 0.702 nan 8.230 nan 0.000 0.466 224 M N 1.565 121.082 119.600 -0.137 0.000 2.619 224 M HA 0.390 4.866 4.480 -0.007 0.000 0.297 224 M C -1.027 175.157 176.300 -0.193 0.000 1.229 224 M CA -0.489 54.731 55.300 -0.133 0.000 0.860 224 M CB 1.701 34.272 32.600 -0.047 0.000 1.741 224 M HN 0.489 nan 8.290 nan 0.000 0.462 225 D N 0.757 121.038 120.400 -0.199 0.000 2.362 225 D HA 0.090 4.726 4.640 -0.007 0.000 0.242 225 D C 0.418 176.496 176.300 -0.370 0.000 1.132 225 D CA 0.012 53.885 54.000 -0.213 0.000 0.907 225 D CB 1.643 42.322 40.800 -0.201 0.000 1.195 225 D HN 0.333 nan 8.370 nan 0.000 0.429 226 V N 1.344 121.068 119.914 -0.317 0.000 3.174 226 V HA -0.064 4.052 4.120 -0.007 0.000 0.254 226 V C 0.475 176.472 176.094 -0.162 0.000 1.120 226 V CA 0.669 62.717 62.300 -0.420 0.000 1.114 226 V CB -0.182 31.549 31.823 -0.154 0.000 0.756 226 V HN 0.577 nan 8.190 nan 0.000 0.467 227 D N 1.903 122.153 120.400 -0.249 0.000 2.982 227 D HA 0.061 4.697 4.640 -0.007 0.000 0.238 227 D C 0.218 176.336 176.300 -0.303 0.000 1.168 227 D CA -0.077 53.555 54.000 -0.613 0.000 0.947 227 D CB -0.223 40.125 40.800 -0.755 0.000 1.147 227 D HN 0.782 nan 8.370 nan 0.000 0.450 228 Q N -1.566 118.201 119.800 -0.054 0.000 2.630 228 Q HA 0.572 4.908 4.340 -0.007 0.000 0.295 228 Q C -1.368 174.728 176.000 0.159 0.000 0.944 228 Q CA -1.276 54.560 55.803 0.055 0.000 0.766 228 Q CB 1.935 30.675 28.738 0.003 0.000 1.471 228 Q HN 0.031 nan 8.270 nan 0.000 0.416 229 V N -2.068 117.900 119.914 0.090 0.000 2.808 229 V HA 0.651 4.767 4.120 -0.007 0.000 0.308 229 V C -1.056 175.046 176.094 0.013 0.000 1.099 229 V CA -0.928 61.424 62.300 0.087 0.000 0.920 229 V CB 1.311 33.227 31.823 0.156 0.000 1.014 229 V HN 0.730 nan 8.190 nan 0.000 0.425 230 F N 2.995 122.934 119.950 -0.019 0.000 2.484 230 F HA 0.462 4.985 4.527 -0.006 0.000 0.360 230 F C 1.531 177.348 175.800 0.029 0.000 1.101 230 F CA 0.256 58.269 58.000 0.022 0.000 1.251 230 F CB 1.136 40.170 39.000 0.057 0.000 1.132 230 F HN 0.579 nan 8.300 nan 0.000 0.570 231 Q N 0.700 120.521 119.800 0.037 0.000 2.353 231 Q HA 0.173 4.509 4.340 -0.007 0.000 0.240 231 Q C -0.144 175.589 176.000 -0.445 0.000 0.868 231 Q CA 0.487 56.243 55.803 -0.077 0.000 0.944 231 Q CB 0.951 29.721 28.738 0.053 0.000 1.104 231 Q HN 0.666 nan 8.270 nan 0.000 0.531 232 D N -0.523 119.523 120.400 -0.590 0.000 2.768 232 D HA 0.135 4.771 4.640 -0.007 0.000 0.327 232 D C -0.899 175.280 176.300 -0.202 0.000 1.302 232 D CA -0.500 53.177 54.000 -0.537 0.000 0.897 232 D CB 1.381 42.083 40.800 -0.164 0.000 1.420 232 D HN -0.326 nan 8.370 nan 0.000 0.494 233 K N 0.982 121.421 120.400 0.064 0.000 2.466 233 K HA 0.040 4.356 4.320 -0.007 0.000 0.278 233 K C -0.250 176.477 176.600 0.211 0.000 1.048 233 K CA 0.418 56.825 56.287 0.201 0.000 1.088 233 K CB -0.369 32.234 32.500 0.171 0.000 0.884 233 K HN 0.311 nan 8.250 nan 0.000 0.478 234 F N 2.615 122.660 119.950 0.158 0.000 2.453 234 F HA 0.322 4.845 4.527 -0.007 0.000 0.358 234 F C 0.624 176.424 175.800 0.001 0.000 1.129 234 F CA -0.497 57.629 58.000 0.210 0.000 1.200 234 F CB 0.625 39.922 39.000 0.494 0.000 1.431 234 F HN 0.570 nan 8.300 nan 0.000 0.503 235 G N 1.402 110.226 108.800 0.040 0.000 2.702 235 G HA2 0.298 4.254 3.960 -0.007 0.000 0.254 235 G HA3 0.298 4.254 3.960 -0.007 0.000 0.254 235 G C 0.896 175.660 174.900 -0.227 0.000 1.380 235 G CA -0.083 44.963 45.100 -0.089 0.000 1.042 235 G HN 0.521 nan 8.290 nan 0.000 0.557 236 V N -0.628 119.132 119.914 -0.256 0.000 2.828 236 V HA -0.113 4.003 4.120 -0.007 0.000 0.260 236 V C 2.240 178.095 176.094 -0.398 0.000 1.101 236 V CA 2.391 64.455 62.300 -0.393 0.000 1.123 236 V CB -0.758 30.872 31.823 -0.322 0.000 0.704 236 V HN 0.742 nan 8.190 nan 0.000 0.493 237 E N 2.648 122.618 120.200 -0.383 0.000 2.338 237 E HA -0.206 4.140 4.350 -0.007 0.000 0.197 237 E C 1.849 178.135 176.600 -0.525 0.000 1.007 237 E CA 1.717 57.816 56.400 -0.502 0.000 0.849 237 E CB -0.854 28.532 29.700 -0.523 0.000 0.774 237 E HN 0.827 nan 8.360 nan 0.000 0.506 238 T N -1.147 113.132 114.554 -0.457 0.000 3.081 238 T HA 0.233 4.579 4.350 -0.007 0.000 0.250 238 T C 1.161 175.779 174.700 -0.138 0.000 1.100 238 T CA -0.345 61.542 62.100 -0.355 0.000 1.038 238 T CB -0.251 68.378 68.868 -0.399 0.000 0.962 238 T HN 0.008 nan 8.240 nan 0.000 0.516 239 L N 1.534 122.544 121.223 -0.356 0.000 2.439 239 L HA 0.632 4.968 4.340 -0.007 0.000 0.269 239 L C 0.973 177.555 176.870 -0.480 0.000 1.179 239 L CA 0.029 54.508 54.840 -0.601 0.000 0.828 239 L CB 0.493 41.787 42.059 -1.274 0.000 1.106 239 L HN 0.489 nan 8.230 nan 0.000 0.467 240 G N 0.767 109.349 108.800 -0.362 0.000 2.356 240 G HA2 0.128 4.084 3.960 -0.007 0.000 0.294 240 G HA3 0.128 4.084 3.960 -0.007 0.000 0.294 240 G C -0.110 174.915 174.900 0.209 0.000 1.423 240 G CA -0.477 44.611 45.100 -0.020 0.000 0.806 240 G HN 0.434 nan 8.290 nan 0.000 0.527 241 E N -0.361 119.962 120.200 0.205 0.000 2.038 241 E HA -0.051 4.295 4.350 -0.007 0.000 0.195 241 E C 0.928 177.611 176.600 0.138 0.000 1.000 241 E CA 1.721 58.229 56.400 0.181 0.000 0.803 241 E CB 0.030 29.815 29.700 0.141 0.000 0.750 241 E HN 0.334 nan 8.360 nan 0.000 0.448 242 S N -0.062 115.708 115.700 0.117 0.000 2.677 242 S HA 0.405 4.871 4.470 -0.007 0.000 0.283 242 S C -1.077 173.548 174.600 0.041 0.000 1.159 242 S CA -0.665 57.614 58.200 0.130 0.000 1.001 242 S CB 1.218 64.547 63.200 0.214 0.000 1.032 242 S HN -0.105 nan 8.310 nan 0.000 0.487 243 V N 3.802 123.732 119.914 0.028 0.000 2.487 243 V HA 0.895 5.011 4.120 -0.007 0.000 0.298 243 V C 0.312 176.389 176.094 -0.028 0.000 1.028 243 V CA -0.598 61.687 62.300 -0.026 0.000 0.860 243 V CB 1.231 33.071 31.823 0.028 0.000 0.991 243 V HN 1.022 nan 8.190 nan 0.000 0.427 244 A N 3.600 126.257 122.820 -0.273 0.000 2.354 244 A HA 0.891 5.207 4.320 -0.007 0.000 0.321 244 A C -0.756 176.818 177.584 -0.016 0.000 1.125 244 A CA -0.714 51.113 52.037 -0.350 0.000 0.799 244 A CB 1.849 20.040 19.000 -1.349 0.000 1.293 244 A HN 0.751 nan 8.150 nan 0.000 0.452 245 Q N 0.926 120.839 119.800 0.188 0.000 2.322 245 Q HA 0.583 4.919 4.340 -0.007 0.000 0.265 245 Q C -1.522 174.679 176.000 0.334 0.000 0.985 245 Q CA -0.159 55.791 55.803 0.244 0.000 0.849 245 Q CB 1.036 29.958 28.738 0.307 0.000 1.274 245 Q HN 0.650 nan 8.270 nan 0.000 0.449 246 L N 3.719 125.063 121.223 0.201 0.000 2.410 246 L HA 0.202 4.538 4.340 -0.007 0.000 0.273 246 L C 0.525 177.579 176.870 0.306 0.000 1.144 246 L CA -0.191 54.768 54.840 0.198 0.000 0.863 246 L CB 0.944 43.031 42.059 0.047 0.000 1.140 246 L HN 0.614 nan 8.230 nan 0.000 0.463 247 Q N 2.113 122.143 119.800 0.384 0.000 2.313 247 Q HA 0.065 4.401 4.340 -0.007 0.000 0.266 247 Q C 0.773 177.023 176.000 0.416 0.000 0.989 247 Q CA 0.273 56.340 55.803 0.440 0.000 0.890 247 Q CB 1.733 30.793 28.738 0.537 0.000 1.200 247 Q HN 0.841 nan 8.270 nan 0.000 0.396 248 A N 4.185 127.209 122.820 0.340 0.000 1.948 248 A HA -0.198 4.118 4.320 -0.007 0.000 0.220 248 A C 1.288 178.859 177.584 -0.022 0.000 1.177 248 A CA 1.414 53.508 52.037 0.096 0.000 0.636 248 A CB -0.562 18.140 19.000 -0.496 0.000 0.815 248 A HN 0.902 nan 8.150 nan 0.000 0.449 249 W N -2.283 118.896 121.300 -0.202 0.000 2.576 249 W HA 0.109 4.765 4.660 -0.007 0.000 0.270 249 W C 1.266 177.439 176.519 -0.576 0.000 1.255 249 W CA 0.223 57.252 57.345 -0.526 0.000 1.314 249 W CB -0.360 28.568 29.460 -0.888 0.000 1.101 249 W HN 0.508 nan 8.180 nan 0.000 0.595 250 W N -0.955 120.547 121.300 0.337 0.000 2.991 250 W HA 0.171 4.827 4.660 -0.007 0.000 0.391 250 W C 1.601 178.330 176.519 0.351 0.000 1.054 250 W CA -0.656 56.861 57.345 0.287 0.000 1.856 250 W CB -1.209 28.367 29.460 0.194 0.000 1.132 250 W HN -0.010 nan 8.180 nan 0.000 0.601 251 Y N 0.626 121.173 120.300 0.412 0.000 2.403 251 Y HA -0.012 4.534 4.550 -0.006 0.000 0.291 251 Y C 1.493 177.655 175.900 0.436 0.000 1.143 251 Y CA 1.332 59.683 58.100 0.418 0.000 1.257 251 Y CB -0.392 38.281 38.460 0.355 0.000 0.984 251 Y HN -0.112 nan 8.280 nan 0.000 0.550 252 K N 0.635 120.917 120.400 -0.197 0.000 2.358 252 K HA 0.439 4.755 4.320 -0.007 0.000 0.200 252 K C 0.551 177.197 176.600 0.076 0.000 1.030 252 K CA 0.251 56.448 56.287 -0.150 0.000 1.097 252 K CB 0.596 32.842 32.500 -0.423 0.000 0.862 252 K HN 0.296 nan 8.250 nan 0.000 0.534 253 A N 1.517 124.493 122.820 0.259 0.000 2.287 253 A HA 0.184 4.500 4.320 -0.007 0.000 0.273 253 A C -0.298 177.335 177.584 0.081 0.000 1.091 253 A CA -0.385 51.806 52.037 0.256 0.000 0.817 253 A CB 0.383 19.697 19.000 0.523 0.000 1.069 253 A HN 0.043 nan 8.150 nan 0.000 0.492 254 D N 0.703 121.024 120.400 -0.132 0.000 2.283 254 D HA 0.272 4.908 4.640 -0.007 0.000 0.248 254 D C -1.639 174.116 176.300 -0.907 0.000 1.072 254 D CA -1.214 52.586 54.000 -0.333 0.000 0.929 254 D CB 0.949 41.637 40.800 -0.186 0.000 1.182 254 D HN 0.144 nan 8.370 nan 0.000 0.433 255 P HA -0.158 nan 4.420 nan 0.000 0.217 255 P C 0.774 177.599 177.300 -0.792 0.000 1.151 255 P CA 1.151 63.463 63.100 -1.314 0.000 0.849 255 P CB 0.280 31.747 31.700 -0.389 0.000 0.787 256 N N -1.008 117.476 118.700 -0.359 0.000 2.573 256 N HA -0.097 4.639 4.740 -0.007 0.000 0.187 256 N C 0.920 176.380 175.510 -0.084 0.000 1.107 256 N CA 0.950 53.978 53.050 -0.036 0.000 0.918 256 N CB -0.536 37.989 38.487 0.063 0.000 0.966 256 N HN 0.254 nan 8.380 nan 0.000 0.448 257 D N -0.655 119.555 120.400 -0.316 0.000 2.367 257 D HA 0.066 4.702 4.640 -0.007 0.000 0.207 257 D C 0.221 176.175 176.300 -0.577 0.000 1.034 257 D CA -0.108 53.734 54.000 -0.263 0.000 0.861 257 D CB 0.311 41.072 40.800 -0.064 0.000 0.943 257 D HN 0.193 nan 8.370 nan 0.000 0.515 258 F N 1.768 121.290 119.950 -0.714 0.000 2.563 258 F HA -0.026 4.497 4.527 -0.006 0.000 0.363 258 F C 1.693 176.849 175.800 -1.074 0.000 1.123 258 F CA -0.131 57.176 58.000 -1.156 0.000 1.307 258 F CB 0.612 38.898 39.000 -1.189 0.000 1.115 258 F HN -0.201 nan 8.300 nan 0.000 0.592 259 T N 0.830 114.710 114.554 -1.124 0.000 3.607 259 T HA 0.205 4.551 4.350 -0.007 0.000 0.225 259 T C -0.222 174.487 174.700 0.015 0.000 0.904 259 T CA -0.355 61.430 62.100 -0.525 0.000 0.962 259 T CB -1.190 67.369 68.868 -0.514 0.000 1.221 259 T HN 0.353 nan 8.240 nan 0.000 0.641 260 Y N 0.779 121.113 120.300 0.057 0.000 2.330 260 Y HA 0.290 4.836 4.550 -0.007 0.000 0.341 260 Y C 1.127 177.064 175.900 0.062 0.000 1.278 260 Y CA -1.399 56.780 58.100 0.133 0.000 1.453 260 Y CB 0.538 39.001 38.460 0.005 0.000 1.342 260 Y HN 0.257 nan 8.280 nan 0.000 0.590 261 E N 1.429 121.759 120.200 0.218 0.000 2.324 261 E HA 0.052 4.398 4.350 -0.007 0.000 0.271 261 E C -0.136 176.539 176.600 0.126 0.000 1.028 261 E CA -0.133 56.333 56.400 0.110 0.000 0.890 261 E CB 0.565 30.274 29.700 0.014 0.000 1.004 261 E HN 0.393 nan 8.360 nan 0.000 0.431 262 R N 3.895 124.470 120.500 0.126 0.000 2.397 262 R HA 0.206 4.542 4.340 -0.007 0.000 0.241 262 R C -0.104 176.348 176.300 0.253 0.000 0.914 262 R CA -0.081 56.135 56.100 0.193 0.000 1.071 262 R CB 0.097 30.440 30.300 0.071 0.000 1.116 262 R HN 0.392 nan 8.270 nan 0.000 0.524 263 R N 1.855 122.415 120.500 0.101 0.000 2.221 263 R HA 0.104 4.440 4.340 -0.007 0.000 0.327 263 R C 1.240 177.323 176.300 -0.362 0.000 1.033 263 R CA -0.116 55.924 56.100 -0.099 0.000 0.887 263 R CB 0.950 31.210 30.300 -0.067 0.000 1.057 263 R HN 0.100 nan 8.270 nan 0.000 0.455 264 K N 1.525 121.448 120.400 -0.795 0.000 2.360 264 K HA -0.165 4.151 4.320 -0.007 0.000 0.201 264 K C 0.361 176.717 176.600 -0.406 0.000 1.046 264 K CA 1.353 56.987 56.287 -1.089 0.000 0.945 264 K CB 0.210 32.166 32.500 -0.908 0.000 0.750 264 K HN 0.393 nan 8.250 nan 0.000 0.464 265 E N 1.301 121.352 120.200 -0.248 0.000 2.347 265 E HA -0.003 4.343 4.350 -0.007 0.000 0.196 265 E C 0.404 176.954 176.600 -0.083 0.000 1.008 265 E CA 0.387 56.707 56.400 -0.133 0.000 0.852 265 E CB 0.278 29.917 29.700 -0.102 0.000 0.783 265 E HN 0.294 nan 8.360 nan 0.000 0.505 266 S N -0.741 114.916 115.700 -0.072 0.000 2.585 266 S HA 0.496 4.962 4.470 -0.007 0.000 0.277 266 S C 1.078 175.688 174.600 0.016 0.000 1.241 266 S CA -0.105 58.080 58.200 -0.024 0.000 1.041 266 S CB 1.407 64.583 63.200 -0.041 0.000 0.987 266 S HN 0.152 nan 8.310 nan 0.000 0.512 267 A N 3.575 126.418 122.820 0.039 0.000 2.121 267 A HA 0.235 4.551 4.320 -0.007 0.000 0.218 267 A C 1.925 179.526 177.584 0.029 0.000 1.154 267 A CA 1.369 53.443 52.037 0.062 0.000 0.679 267 A CB -0.819 18.245 19.000 0.106 0.000 0.795 267 A HN 1.156 nan 8.150 nan 0.000 0.458 268 A N -1.731 121.032 122.820 -0.095 0.000 2.251 268 A HA 0.288 4.604 4.320 -0.007 0.000 0.209 268 A C 0.664 178.191 177.584 -0.094 0.000 1.187 268 A CA -0.390 51.514 52.037 -0.222 0.000 0.823 268 A CB -0.550 18.079 19.000 -0.617 0.000 0.846 268 A HN 0.511 nan 8.150 nan 0.000 0.486 269 Y N 0.910 121.126 120.300 -0.141 0.000 2.810 269 Y HA 0.262 4.808 4.550 -0.007 0.000 0.332 269 Y C -0.287 175.530 175.900 -0.139 0.000 1.243 269 Y CA -0.024 58.006 58.100 -0.116 0.000 1.537 269 Y CB -0.033 38.379 38.460 -0.080 0.000 1.265 269 Y HN 0.215 nan 8.280 nan 0.000 0.572 270 I N 9.522 129.676 120.570 -0.693 0.000 2.468 270 I HA 0.273 4.439 4.170 -0.007 0.000 0.284 270 I C -2.463 173.142 176.117 -0.854 0.000 1.038 270 I CA -2.200 58.656 61.300 -0.740 0.000 1.083 270 I CB 1.927 39.535 38.000 -0.652 0.000 1.223 270 I HN 0.510 nan 8.210 nan 0.000 0.443 271 P HA 0.101 nan 4.420 nan 0.000 0.269 271 P C -0.502 176.681 177.300 -0.196 0.000 1.209 271 P CA -0.020 62.799 63.100 -0.469 0.000 0.776 271 P CB 0.362 31.925 31.700 -0.228 0.000 0.876 272 F N 1.155 121.108 119.950 0.004 0.000 2.563 272 F HA 0.281 4.804 4.527 -0.006 0.000 0.363 272 F C 1.993 177.793 175.800 -0.000 0.000 1.123 272 F CA 2.007 60.017 58.000 0.017 0.000 1.307 272 F CB -0.227 38.785 39.000 0.019 0.000 1.115 272 F HN 0.656 nan 8.300 nan 0.000 0.592 273 G N 1.212 110.111 108.800 0.166 0.000 2.176 273 G HA2 -0.203 3.753 3.960 -0.007 0.000 0.232 273 G HA3 -0.203 3.753 3.960 -0.007 0.000 0.232 273 G C -0.160 174.770 174.900 0.049 0.000 0.986 273 G CA -0.213 44.940 45.100 0.087 0.000 0.643 273 G HN 0.579 nan 8.290 nan 0.000 0.522 274 E N -0.672 119.555 120.200 0.045 0.000 2.359 274 E HA 0.621 4.967 4.350 -0.007 0.000 0.266 274 E C 0.156 176.838 176.600 0.137 0.000 0.920 274 E CA -0.406 56.014 56.400 0.034 0.000 0.788 274 E CB 2.278 31.947 29.700 -0.051 0.000 1.279 274 E HN 1.537 nan 8.360 nan 0.000 0.438 275 G N 1.372 110.258 108.800 0.144 0.000 2.697 275 G HA2 -0.102 3.854 3.960 -0.007 0.000 0.684 275 G HA3 -0.102 3.854 3.960 -0.007 0.000 0.684 275 G C -0.565 174.513 174.900 0.296 0.000 1.274 275 G CA -0.610 44.686 45.100 0.325 0.000 0.806 275 G HN 0.534 nan 8.290 nan 0.000 0.644 276 D N -0.008 120.570 120.400 0.297 0.000 2.566 276 D HA 0.294 4.930 4.640 -0.007 0.000 0.253 276 D C 0.665 176.835 176.300 -0.217 0.000 0.992 276 D CA 1.311 55.369 54.000 0.096 0.000 0.940 276 D CB 0.382 41.420 40.800 0.398 0.000 1.095 276 D HN 0.324 nan 8.370 nan 0.000 0.480 277 F N -1.274 118.775 119.950 0.165 0.000 2.715 277 F HA 0.322 4.845 4.527 -0.006 0.000 0.318 277 F C -1.069 174.213 175.800 -0.864 0.000 1.141 277 F CA -1.312 56.517 58.000 -0.286 0.000 0.950 277 F CB 1.625 40.396 39.000 -0.381 0.000 1.374 277 F HN -0.304 nan 8.300 nan 0.000 0.477 278 Y N 1.745 121.446 120.300 -0.999 0.000 2.369 278 Y HA 0.506 5.052 4.550 -0.006 0.000 0.337 278 Y C -1.270 174.461 175.900 -0.280 0.000 0.961 278 Y CA -0.956 56.697 58.100 -0.745 0.000 1.186 278 Y CB 0.357 38.263 38.460 -0.923 0.000 1.139 278 Y HN 0.399 nan 8.280 nan 0.000 0.494 279 Y N 4.323 124.479 120.300 -0.240 0.000 2.299 279 Y HA 0.207 4.753 4.550 -0.006 0.000 0.326 279 Y C 0.326 176.221 175.900 -0.007 0.000 1.164 279 Y CA -0.521 57.579 58.100 0.000 0.000 1.234 279 Y CB 0.615 39.177 38.460 0.170 0.000 1.219 279 Y HN 0.573 nan 8.280 nan 0.000 0.497 280 H N 1.683 120.911 119.070 0.264 0.000 2.620 280 H HA 0.362 4.914 4.556 -0.006 0.000 0.313 280 H C 0.323 175.792 175.328 0.237 0.000 1.075 280 H CA -0.252 55.937 56.048 0.234 0.000 1.397 280 H CB 1.293 31.221 29.762 0.277 0.000 1.446 280 H HN 0.983 nan 8.280 nan 0.000 0.493 281 A N 4.168 127.188 122.820 0.333 0.000 2.206 281 A HA 0.023 4.339 4.320 -0.007 0.000 0.211 281 A C 2.135 179.785 177.584 0.109 0.000 1.158 281 A CA 0.863 53.038 52.037 0.229 0.000 0.761 281 A CB -0.377 18.747 19.000 0.207 0.000 0.801 281 A HN 0.809 nan 8.150 nan 0.000 0.473 282 A N -0.458 122.173 122.820 -0.315 0.000 2.067 282 A HA 0.313 4.629 4.320 -0.007 0.000 0.219 282 A C 0.759 178.247 177.584 -0.160 0.000 1.158 282 A CA 0.785 52.569 52.037 -0.421 0.000 0.661 282 A CB -0.230 18.171 19.000 -0.999 0.000 0.801 282 A HN 0.458 nan 8.150 nan 0.000 0.452 283 I N -0.724 119.860 120.570 0.024 0.000 2.610 283 I HA 0.497 4.663 4.170 -0.007 0.000 0.289 283 I C -1.220 175.146 176.117 0.415 0.000 1.163 283 I CA -0.705 60.695 61.300 0.167 0.000 1.044 283 I CB 2.204 40.317 38.000 0.189 0.000 1.251 283 I HN 0.294 nan 8.210 nan 0.000 0.424 284 F N 3.655 123.796 119.950 0.319 0.000 2.719 284 F HA 0.964 5.487 4.527 -0.006 0.000 0.309 284 F C -0.342 175.578 175.800 0.199 0.000 1.138 284 F CA -0.548 57.628 58.000 0.293 0.000 0.943 284 F CB 1.463 40.612 39.000 0.249 0.000 1.304 284 F HN 0.581 nan 8.300 nan 0.000 0.445 285 G N -0.424 108.472 108.800 0.160 0.000 2.494 285 G HA2 0.807 4.763 3.960 -0.007 0.000 0.308 285 G HA3 0.807 4.763 3.960 -0.007 0.000 0.308 285 G C -0.746 174.050 174.900 -0.175 0.000 1.263 285 G CA -0.108 44.804 45.100 -0.313 0.000 0.840 285 G HN 2.210 nan 8.290 nan 0.000 0.479 286 G N -1.786 106.869 108.800 -0.242 0.000 2.339 286 G HA2 0.572 4.528 3.960 -0.007 0.000 0.275 286 G HA3 0.572 4.528 3.960 -0.007 0.000 0.275 286 G C 0.037 174.984 174.900 0.079 0.000 1.323 286 G CA 0.858 45.962 45.100 0.006 0.000 0.927 286 G HN 2.009 nan 8.290 nan 0.000 0.486 287 T N -0.573 114.012 114.554 0.053 0.000 2.860 287 T HA 0.514 4.860 4.350 -0.007 0.000 0.299 287 T C -1.303 173.341 174.700 -0.093 0.000 1.045 287 T CA -0.328 61.694 62.100 -0.132 0.000 1.071 287 T CB 1.660 70.427 68.868 -0.168 0.000 0.985 287 T HN 0.208 nan 8.240 nan 0.000 0.537 288 P HA -0.082 nan 4.420 nan 0.000 0.216 288 P C 1.644 178.886 177.300 -0.097 0.000 1.150 288 P CA 1.137 64.167 63.100 -0.116 0.000 0.843 288 P CB -0.208 31.400 31.700 -0.153 0.000 0.787 289 T N -0.659 113.841 114.554 -0.090 0.000 2.708 289 T HA -0.169 4.177 4.350 -0.007 0.000 0.266 289 T C 1.811 176.494 174.700 -0.028 0.000 1.037 289 T CA 1.211 63.274 62.100 -0.061 0.000 1.146 289 T CB -0.631 68.207 68.868 -0.049 0.000 0.865 289 T HN 0.144 nan 8.240 nan 0.000 0.435 290 Q N 0.525 120.322 119.800 -0.006 0.000 2.079 290 Q HA 0.008 4.344 4.340 -0.007 0.000 0.200 290 Q C 2.684 178.691 176.000 0.012 0.000 0.974 290 Q CA 0.893 56.718 55.803 0.037 0.000 0.840 290 Q CB -0.913 27.872 28.738 0.079 0.000 0.898 290 Q HN 0.401 nan 8.270 nan 0.000 0.430 291 V N 1.442 121.359 119.914 0.006 0.000 2.490 291 V HA -0.227 3.889 4.120 -0.007 0.000 0.250 291 V C 2.343 178.413 176.094 -0.040 0.000 1.061 291 V CA 1.313 63.625 62.300 0.020 0.000 1.064 291 V CB -0.679 31.170 31.823 0.044 0.000 0.670 291 V HN 0.220 nan 8.190 nan 0.000 0.461 292 L N 0.943 122.131 121.223 -0.057 0.000 2.046 292 L HA -0.166 4.170 4.340 -0.007 0.000 0.208 292 L C 2.074 178.893 176.870 -0.085 0.000 1.077 292 L CA 2.320 57.115 54.840 -0.075 0.000 0.747 292 L CB -0.959 41.052 42.059 -0.079 0.000 0.896 292 L HN 0.373 nan 8.230 nan 0.000 0.432 293 N N -0.521 118.138 118.700 -0.068 0.000 2.142 293 N HA -0.142 4.594 4.740 -0.007 0.000 0.186 293 N C 1.815 177.190 175.510 -0.226 0.000 1.023 293 N CA 1.656 54.678 53.050 -0.048 0.000 0.852 293 N CB -0.206 38.319 38.487 0.064 0.000 0.998 293 N HN 0.463 nan 8.380 nan 0.000 0.424 294 I N -0.028 120.265 120.570 -0.462 0.000 2.127 294 I HA -0.323 3.843 4.170 -0.007 0.000 0.241 294 I C 2.270 177.973 176.117 -0.689 0.000 1.075 294 I CA 1.756 62.399 61.300 -1.096 0.000 1.334 294 I CB -0.841 36.649 38.000 -0.850 0.000 1.040 294 I HN 0.387 nan 8.210 nan 0.000 0.405 295 T N -1.624 112.722 114.554 -0.347 0.000 2.821 295 T HA -0.213 4.133 4.350 -0.007 0.000 0.267 295 T C 1.807 176.430 174.700 -0.127 0.000 1.046 295 T CA 1.123 63.102 62.100 -0.201 0.000 1.139 295 T CB -0.457 68.367 68.868 -0.074 0.000 0.871 295 T HN 0.386 nan 8.240 nan 0.000 0.454 296 Q N 0.336 120.072 119.800 -0.107 0.000 2.084 296 Q HA -0.096 4.240 4.340 -0.007 0.000 0.202 296 Q C 2.649 178.642 176.000 -0.012 0.000 0.978 296 Q CA 1.354 57.139 55.803 -0.029 0.000 0.844 296 Q CB -0.052 28.669 28.738 -0.029 0.000 0.898 296 Q HN 0.529 nan 8.270 nan 0.000 0.426 297 E N 0.000 120.170 120.200 -0.051 0.000 2.072 297 E HA -0.147 4.199 4.350 -0.007 0.000 0.191 297 E C 2.119 178.698 176.600 -0.036 0.000 0.985 297 E CA 0.728 57.132 56.400 0.007 0.000 0.801 297 E CB -0.369 29.432 29.700 0.169 0.000 0.750 297 E HN 0.365 nan 8.360 nan 0.000 0.452 298 C N 0.518 119.743 119.300 -0.125 0.000 2.429 298 C HA -0.122 4.334 4.460 -0.007 0.000 0.277 298 C C 2.498 177.385 174.990 -0.171 0.000 1.262 298 C CA 0.358 59.291 59.018 -0.142 0.000 1.733 298 C CB -1.212 26.400 27.740 -0.214 0.000 2.010 298 C HN 0.326 nan 8.230 nan 0.000 0.483 299 F N 1.827 121.641 119.950 -0.227 0.000 2.234 299 F HA -0.075 4.449 4.527 -0.006 0.000 0.299 299 F C 2.254 177.942 175.800 -0.187 0.000 1.087 299 F CA 1.458 59.331 58.000 -0.212 0.000 1.340 299 F CB -0.409 38.498 39.000 -0.154 0.000 1.031 299 F HN 0.194 nan 8.300 nan 0.000 0.500 300 K N -0.502 119.808 120.400 -0.151 0.000 2.097 300 K HA -0.093 4.223 4.320 -0.007 0.000 0.206 300 K C 2.377 178.837 176.600 -0.233 0.000 1.049 300 K CA 1.157 57.336 56.287 -0.180 0.000 0.933 300 K CB -0.837 31.623 32.500 -0.067 0.000 0.717 300 K HN 0.398 nan 8.250 nan 0.000 0.442 301 G N 1.414 110.085 108.800 -0.215 0.000 2.408 301 G HA2 -0.203 3.753 3.960 -0.007 0.000 0.217 301 G HA3 -0.203 3.753 3.960 -0.007 0.000 0.217 301 G C 1.508 176.208 174.900 -0.332 0.000 1.150 301 G CA 0.475 45.484 45.100 -0.152 0.000 0.776 301 G HN 0.120 nan 8.290 nan 0.000 0.542 302 I N 0.331 120.473 120.570 -0.713 0.000 2.226 302 I HA -0.131 4.035 4.170 -0.007 0.000 0.245 302 I C 2.671 178.510 176.117 -0.463 0.000 1.100 302 I CA 0.745 61.650 61.300 -0.659 0.000 1.374 302 I CB -0.140 37.463 38.000 -0.661 0.000 1.057 302 I HN 0.124 nan 8.210 nan 0.000 0.413 303 L N 0.455 121.325 121.223 -0.588 0.000 2.093 303 L HA -0.203 4.133 4.340 -0.007 0.000 0.208 303 L C 2.613 179.337 176.870 -0.244 0.000 1.085 303 L CA 1.242 55.816 54.840 -0.444 0.000 0.755 303 L CB -0.529 41.235 42.059 -0.491 0.000 0.904 303 L HN 0.237 nan 8.230 nan 0.000 0.435 304 K N 0.312 120.591 120.400 -0.201 0.000 2.026 304 K HA -0.217 4.099 4.320 -0.007 0.000 0.208 304 K C 1.628 178.178 176.600 -0.083 0.000 1.048 304 K CA 1.873 58.092 56.287 -0.113 0.000 0.929 304 K CB 0.014 32.467 32.500 -0.077 0.000 0.713 304 K HN 0.155 nan 8.250 nan 0.000 0.439 305 D N 0.746 121.106 120.400 -0.067 0.000 2.117 305 D HA -0.127 4.509 4.640 -0.007 0.000 0.197 305 D C 1.702 177.966 176.300 -0.061 0.000 0.987 305 D CA 1.195 55.175 54.000 -0.034 0.000 0.829 305 D CB 0.037 40.854 40.800 0.029 0.000 0.961 305 D HN 0.263 nan 8.370 nan 0.000 0.460 306 K N 0.294 120.637 120.400 -0.095 0.000 2.103 306 K HA -0.098 4.218 4.320 -0.007 0.000 0.207 306 K C 1.836 178.391 176.600 -0.076 0.000 1.048 306 K CA 0.807 57.039 56.287 -0.091 0.000 0.930 306 K CB 0.123 32.552 32.500 -0.119 0.000 0.716 306 K HN -0.021 nan 8.250 nan 0.000 0.444 307 K N 0.640 120.993 120.400 -0.078 0.000 2.288 307 K HA -0.017 4.299 4.320 -0.007 0.000 0.201 307 K C 0.948 177.517 176.600 -0.053 0.000 1.048 307 K CA 0.771 57.020 56.287 -0.063 0.000 0.956 307 K CB -0.029 32.432 32.500 -0.064 0.000 0.746 307 K HN 0.155 nan 8.250 nan 0.000 0.461 308 N N 1.423 120.092 118.700 -0.052 0.000 2.251 308 N HA -0.053 4.683 4.740 -0.007 0.000 0.217 308 N C -0.657 174.825 175.510 -0.046 0.000 1.124 308 N CA 0.065 53.087 53.050 -0.046 0.000 0.843 308 N CB 0.286 38.746 38.487 -0.045 0.000 1.024 308 N HN 0.099 nan 8.380 nan 0.000 0.501 309 D N 0.968 121.339 120.400 -0.048 0.000 2.697 309 D HA -0.210 4.426 4.640 -0.007 0.000 0.235 309 D C -0.714 175.557 176.300 -0.048 0.000 1.167 309 D CA 0.609 54.580 54.000 -0.047 0.000 0.656 309 D CB -1.112 39.662 40.800 -0.042 0.000 1.025 309 D HN 0.454 nan 8.370 nan 0.000 0.419 310 I N -0.064 120.477 120.570 -0.048 0.000 2.802 310 I HA 0.450 4.616 4.170 -0.007 0.000 0.298 310 I C -1.290 174.802 176.117 -0.041 0.000 1.176 310 I CA -0.896 60.375 61.300 -0.048 0.000 1.025 310 I CB 1.901 39.873 38.000 -0.048 0.000 1.243 310 I HN 0.065 nan 8.210 nan 0.000 0.424 311 E N 5.690 125.860 120.200 -0.050 0.000 2.241 311 E HA 0.638 4.984 4.350 -0.007 0.000 0.263 311 E C -0.774 175.776 176.600 -0.084 0.000 0.882 311 E CA -0.749 55.628 56.400 -0.038 0.000 0.769 311 E CB 1.876 31.552 29.700 -0.040 0.000 1.185 311 E HN 0.775 nan 8.360 nan 0.000 0.415 312 A N 3.507 126.287 122.820 -0.067 0.000 2.587 312 A HA -0.119 4.197 4.320 -0.007 0.000 0.233 312 A C 1.080 178.471 177.584 -0.323 0.000 1.049 312 A CA 0.515 52.454 52.037 -0.163 0.000 0.754 312 A CB 0.479 19.356 19.000 -0.203 0.000 0.977 312 A HN 0.916 nan 8.150 nan 0.000 0.509 313 Q N 1.283 120.910 119.800 -0.289 0.000 2.096 313 Q HA -0.186 4.150 4.340 -0.007 0.000 0.208 313 Q C 0.540 176.004 176.000 -0.893 0.000 0.993 313 Q CA 2.600 58.112 55.803 -0.484 0.000 0.862 313 Q CB -0.172 28.402 28.738 -0.273 0.000 0.915 313 Q HN 0.843 nan 8.270 nan 0.000 0.416 314 W N -0.376 120.772 121.300 -0.252 0.000 2.764 314 W HA 0.301 4.957 4.660 -0.007 0.000 0.427 314 W C -0.060 176.408 176.519 -0.085 0.000 0.896 314 W CA -0.065 57.193 57.345 -0.145 0.000 2.307 314 W CB -0.039 29.503 29.460 0.135 0.000 1.192 314 W HN 0.362 nan 8.180 nan 0.000 0.731 315 H N -0.582 118.593 119.070 0.175 0.000 1.452 315 H HA -0.384 4.168 4.556 -0.007 0.000 0.090 315 H C 1.756 177.247 175.328 0.272 0.000 1.001 315 H CA 1.854 58.001 56.048 0.165 0.000 1.901 315 H CB -1.068 28.751 29.762 0.095 0.000 2.257 315 H HN 0.199 nan 8.280 nan 0.000 0.961 316 D N 0.873 121.492 120.400 0.366 0.000 2.190 316 D HA -0.195 4.441 4.640 -0.007 0.000 0.200 316 D C 1.733 178.157 176.300 0.207 0.000 0.992 316 D CA 1.785 55.933 54.000 0.247 0.000 0.854 316 D CB -0.511 40.363 40.800 0.122 0.000 0.936 316 D HN 0.708 nan 8.370 nan 0.000 0.462 317 E N 0.760 121.114 120.200 0.257 0.000 2.106 317 E HA -0.128 4.218 4.350 -0.007 0.000 0.192 317 E C 1.913 178.610 176.600 0.163 0.000 0.984 317 E CA 0.917 57.446 56.400 0.214 0.000 0.806 317 E CB 0.170 30.063 29.700 0.322 0.000 0.750 317 E HN 0.118 nan 8.360 nan 0.000 0.458 318 S N -0.105 115.711 115.700 0.192 0.000 2.368 318 S HA -0.143 4.323 4.470 -0.007 0.000 0.225 318 S C 1.696 176.250 174.600 -0.078 0.000 1.030 318 S CA 0.874 59.121 58.200 0.079 0.000 0.999 318 S CB -0.357 62.835 63.200 -0.013 0.000 0.844 318 S HN 0.441 nan 8.310 nan 0.000 0.459 319 H N 0.353 119.431 119.070 0.014 0.000 2.389 319 H HA 0.050 4.602 4.556 -0.006 0.000 0.299 319 H C 2.226 177.494 175.328 -0.099 0.000 1.081 319 H CA 1.143 57.164 56.048 -0.044 0.000 1.345 319 H CB -0.493 29.235 29.762 -0.056 0.000 1.393 319 H HN 0.231 nan 8.280 nan 0.000 0.520 320 L N 1.457 122.663 121.223 -0.028 0.000 2.083 320 L HA -0.132 4.204 4.340 -0.007 0.000 0.209 320 L C 1.872 178.670 176.870 -0.119 0.000 1.083 320 L CA 1.414 56.114 54.840 -0.233 0.000 0.752 320 L CB -0.568 41.333 42.059 -0.263 0.000 0.899 320 L HN 0.122 nan 8.230 nan 0.000 0.433 321 N N -0.294 118.413 118.700 0.012 0.000 2.244 321 N HA -0.203 4.533 4.740 -0.007 0.000 0.183 321 N C 1.811 177.311 175.510 -0.017 0.000 1.016 321 N CA 1.095 54.206 53.050 0.102 0.000 0.866 321 N CB -0.001 38.492 38.487 0.011 0.000 0.980 321 N HN 0.267 nan 8.380 nan 0.000 0.430 322 K N 0.844 121.185 120.400 -0.097 0.000 2.057 322 K HA -0.134 4.182 4.320 -0.007 0.000 0.206 322 K C 2.006 178.557 176.600 -0.081 0.000 1.050 322 K CA 1.002 57.208 56.287 -0.136 0.000 0.935 322 K CB -0.800 31.633 32.500 -0.112 0.000 0.715 322 K HN 0.160 nan 8.250 nan 0.000 0.439 323 Y N -0.039 120.150 120.300 -0.186 0.000 2.128 323 Y HA -0.157 4.389 4.550 -0.006 0.000 0.284 323 Y C 1.643 177.443 175.900 -0.165 0.000 1.154 323 Y CA 2.064 60.021 58.100 -0.238 0.000 1.149 323 Y CB -0.396 37.815 38.460 -0.415 0.000 0.976 323 Y HN 0.107 nan 8.280 nan 0.000 0.505 324 F N -1.144 118.837 119.950 0.051 0.000 2.451 324 F HA -0.165 4.357 4.527 -0.007 0.000 0.299 324 F C 2.041 177.789 175.800 -0.088 0.000 1.101 324 F CA 0.191 58.159 58.000 -0.052 0.000 1.436 324 F CB -0.065 38.851 39.000 -0.140 0.000 1.074 324 F HN 0.220 nan 8.300 nan 0.000 0.553 325 L N 0.153 121.424 121.223 0.080 0.000 2.072 325 L HA -0.110 4.226 4.340 -0.007 0.000 0.205 325 L C 1.836 178.612 176.870 -0.156 0.000 1.079 325 L CA 1.740 56.560 54.840 -0.032 0.000 0.752 325 L CB -0.532 41.461 42.059 -0.111 0.000 0.906 325 L HN 0.068 nan 8.230 nan 0.000 0.436 326 L N -0.594 120.501 121.223 -0.213 0.000 2.095 326 L HA 0.001 4.337 4.340 -0.007 0.000 0.204 326 L C 0.329 177.009 176.870 -0.317 0.000 1.080 326 L CA 0.503 55.188 54.840 -0.257 0.000 0.759 326 L CB -0.304 41.591 42.059 -0.273 0.000 0.914 326 L HN 0.273 nan 8.230 nan 0.000 0.439 327 N N 1.221 119.664 118.700 -0.429 0.000 2.800 327 N HA 0.184 4.920 4.740 -0.007 0.000 0.240 327 N C -0.878 174.518 175.510 -0.191 0.000 1.096 327 N CA -0.160 52.661 53.050 -0.382 0.000 0.877 327 N CB 1.021 39.106 38.487 -0.670 0.000 1.138 327 N HN 0.166 nan 8.380 nan 0.000 0.509 328 K N 2.070 122.288 120.400 -0.303 0.000 2.484 328 K HA 0.090 4.406 4.320 -0.007 0.000 0.280 328 K C -2.007 174.502 176.600 -0.152 0.000 1.013 328 K CA -0.843 55.184 56.287 -0.434 0.000 1.029 328 K CB 0.235 31.962 32.500 -1.287 0.000 0.902 328 K HN 0.284 nan 8.250 nan 0.000 0.481 329 P HA -0.061 nan 4.420 nan 0.000 0.268 329 P C 0.480 177.896 177.300 0.194 0.000 1.205 329 P CA 0.036 63.086 63.100 -0.082 0.000 0.771 329 P CB 0.774 32.143 31.700 -0.551 0.000 0.858 330 T N -0.823 113.811 114.554 0.133 0.000 3.088 330 T HA 0.065 4.411 4.350 -0.007 0.000 0.259 330 T C 0.545 175.301 174.700 0.094 0.000 1.122 330 T CA 0.506 62.707 62.100 0.168 0.000 1.095 330 T CB 0.032 68.980 68.868 0.132 0.000 0.930 330 T HN 0.503 nan 8.240 nan 0.000 0.508 331 K N 0.141 120.556 120.400 0.024 0.000 2.557 331 K HA 0.610 4.926 4.320 -0.007 0.000 0.261 331 K C -2.060 174.477 176.600 -0.106 0.000 0.932 331 K CA -0.933 55.325 56.287 -0.048 0.000 0.829 331 K CB 1.855 34.323 32.500 -0.053 0.000 1.358 331 K HN 0.180 nan 8.250 nan 0.000 0.430 332 I N 4.714 125.199 120.570 -0.141 0.000 2.569 332 I HA 0.372 4.538 4.170 -0.007 0.000 0.296 332 I C -0.658 175.328 176.117 -0.218 0.000 1.028 332 I CA -1.102 60.097 61.300 -0.168 0.000 1.082 332 I CB 1.846 39.733 38.000 -0.189 0.000 1.264 332 I HN 0.412 nan 8.210 nan 0.000 0.429 333 L N 4.360 125.448 121.223 -0.224 0.000 2.309 333 L HA 0.423 4.759 4.340 -0.007 0.000 0.282 333 L C 0.643 177.323 176.870 -0.317 0.000 1.036 333 L CA -0.543 54.081 54.840 -0.359 0.000 0.806 333 L CB 1.709 43.504 42.059 -0.441 0.000 1.220 333 L HN 0.710 nan 8.230 nan 0.000 0.429 334 S N 2.272 117.677 115.700 -0.492 0.000 2.596 334 S HA 0.200 4.666 4.470 -0.007 0.000 0.260 334 S C -1.907 172.424 174.600 -0.448 0.000 1.336 334 S CA -0.895 56.752 58.200 -0.922 0.000 0.993 334 S CB 0.679 62.704 63.200 -1.959 0.000 0.923 334 S HN 0.452 nan 8.310 nan 0.000 0.567 335 P HA -0.006 nan 4.420 nan 0.000 0.228 335 P C 0.729 178.005 177.300 -0.039 0.000 1.151 335 P CA 0.904 63.943 63.100 -0.100 0.000 0.770 335 P CB -0.092 31.548 31.700 -0.101 0.000 0.786 336 E N -1.763 118.269 120.200 -0.281 0.000 2.268 336 E HA -0.171 4.175 4.350 -0.007 0.000 0.195 336 E C 0.864 177.303 176.600 -0.269 0.000 0.995 336 E CA 0.922 57.137 56.400 -0.308 0.000 0.836 336 E CB -0.443 29.046 29.700 -0.352 0.000 0.763 336 E HN 0.442 nan 8.360 nan 0.000 0.491 337 Y N -1.140 119.082 120.300 -0.130 0.000 2.490 337 Y HA 0.118 4.663 4.550 -0.007 0.000 0.281 337 Y C 0.604 176.584 175.900 0.133 0.000 1.174 337 Y CA -0.050 58.013 58.100 -0.063 0.000 1.295 337 Y CB 0.778 39.096 38.460 -0.237 0.000 1.062 337 Y HN -0.009 nan 8.280 nan 0.000 0.522 338 C N 1.206 120.676 119.300 0.283 0.000 2.993 338 C HA 0.135 4.591 4.460 -0.007 0.000 0.298 338 C C -0.797 174.478 174.990 0.474 0.000 0.906 338 C CA -1.160 58.100 59.018 0.403 0.000 1.090 338 C CB -1.226 26.795 27.740 0.468 0.000 1.656 338 C HN 0.539 nan 8.230 nan 0.000 0.648 339 W N 3.147 124.431 121.300 -0.026 0.000 2.438 339 W HA 0.463 5.118 4.660 -0.007 0.000 0.324 339 W C -0.701 175.378 176.519 -0.734 0.000 1.119 339 W CA 0.130 57.251 57.345 -0.373 0.000 1.221 339 W CB 1.238 30.395 29.460 -0.504 0.000 1.253 339 W HN 0.594 nan 8.180 nan 0.000 0.555 340 D N 4.069 123.208 120.400 -2.102 0.000 2.443 340 D HA 0.095 4.731 4.640 -0.007 0.000 0.221 340 D C 0.375 175.843 176.300 -1.386 0.000 1.097 340 D CA -0.297 52.586 54.000 -1.860 0.000 0.865 340 D CB 0.189 39.688 40.800 -2.167 0.000 1.034 340 D HN 0.341 nan 8.370 nan 0.000 0.511 341 Y N 1.627 121.607 120.300 -0.534 0.000 2.569 341 Y HA -0.180 4.366 4.550 -0.007 0.000 0.293 341 Y C 1.923 177.741 175.900 -0.136 0.000 1.144 341 Y CA 0.566 58.569 58.100 -0.162 0.000 1.321 341 Y CB -0.018 38.460 38.460 0.030 0.000 0.982 341 Y HN 0.603 nan 8.280 nan 0.000 0.558 342 H N 0.209 119.188 119.070 -0.152 0.000 2.489 342 H HA -0.123 4.429 4.556 -0.007 0.000 0.293 342 H C 1.759 176.993 175.328 -0.156 0.000 1.066 342 H CA 1.510 57.517 56.048 -0.067 0.000 1.305 342 H CB -0.259 29.522 29.762 0.031 0.000 1.386 342 H HN 0.352 nan 8.280 nan 0.000 0.551 343 I N -0.675 119.603 120.570 -0.485 0.000 2.761 343 I HA 0.067 4.233 4.170 -0.007 0.000 0.261 343 I C 1.550 177.544 176.117 -0.204 0.000 1.198 343 I CA 0.598 61.535 61.300 -0.606 0.000 1.482 343 I CB -0.226 37.189 38.000 -0.976 0.000 1.100 343 I HN 0.549 nan 8.210 nan 0.000 0.445 344 G N 1.211 110.013 108.800 0.002 0.000 2.416 344 G HA2 -0.148 3.808 3.960 -0.007 0.000 0.203 344 G HA3 -0.148 3.808 3.960 -0.007 0.000 0.203 344 G C -1.129 173.989 174.900 0.363 0.000 1.227 344 G CA -0.534 44.648 45.100 0.136 0.000 1.041 344 G HN 0.028 nan 8.290 nan 0.000 0.546 345 L N 2.523 123.873 121.223 0.212 0.000 2.514 345 L HA 0.562 4.898 4.340 -0.007 0.000 0.257 345 L C -1.486 175.381 176.870 -0.005 0.000 1.101 345 L CA -1.178 53.733 54.840 0.118 0.000 0.911 345 L CB 0.922 43.052 42.059 0.119 0.000 1.162 345 L HN 0.730 nan 8.230 nan 0.000 0.477 346 P HA 0.260 nan 4.420 nan 0.000 0.274 346 P C 0.658 177.910 177.300 -0.080 0.000 1.260 346 P CA -0.125 62.957 63.100 -0.030 0.000 0.793 346 P CB 0.927 32.644 31.700 0.028 0.000 1.048 347 A N 0.500 123.290 122.820 -0.049 0.000 1.940 347 A HA -0.199 4.117 4.320 -0.007 0.000 0.219 347 A C 1.765 179.301 177.584 -0.080 0.000 1.176 347 A CA 1.984 53.984 52.037 -0.061 0.000 0.631 347 A CB -1.136 17.836 19.000 -0.047 0.000 0.814 347 A HN 0.547 nan 8.150 nan 0.000 0.446 348 D N -0.148 120.217 120.400 -0.058 0.000 2.218 348 D HA -0.062 4.574 4.640 -0.007 0.000 0.204 348 D C 0.441 176.718 176.300 -0.038 0.000 0.976 348 D CA 0.658 54.626 54.000 -0.053 0.000 0.853 348 D CB -0.152 40.701 40.800 0.088 0.000 0.939 348 D HN 0.289 nan 8.370 nan 0.000 0.481 349 I N 2.147 122.586 120.570 -0.219 0.000 2.241 349 I HA 0.038 4.204 4.170 -0.007 0.000 0.294 349 I C 1.341 177.311 176.117 -0.245 0.000 1.145 349 I CA -0.206 60.864 61.300 -0.383 0.000 1.261 349 I CB 0.681 38.095 38.000 -0.976 0.000 1.475 349 I HN -0.238 nan 8.210 nan 0.000 0.533 350 K N 3.567 123.897 120.400 -0.118 0.000 2.062 350 K HA 0.076 4.392 4.320 -0.007 0.000 0.205 350 K C 0.410 176.957 176.600 -0.088 0.000 1.051 350 K CA 0.893 57.130 56.287 -0.083 0.000 0.941 350 K CB 0.233 32.713 32.500 -0.032 0.000 0.719 350 K HN 0.351 nan 8.250 nan 0.000 0.440 351 L N 0.683 121.842 121.223 -0.107 0.000 2.541 351 L HA 0.252 4.588 4.340 -0.007 0.000 0.266 351 L C -1.328 175.440 176.870 -0.169 0.000 0.966 351 L CA -0.501 54.279 54.840 -0.101 0.000 0.871 351 L CB 1.937 43.960 42.059 -0.059 0.000 1.232 351 L HN -0.269 nan 8.230 nan 0.000 0.408 352 V N 5.973 125.801 119.914 -0.144 0.000 2.521 352 V HA 0.165 4.281 4.120 -0.007 0.000 0.286 352 V C 0.871 176.880 176.094 -0.142 0.000 1.034 352 V CA -0.011 62.192 62.300 -0.162 0.000 1.045 352 V CB 0.943 32.720 31.823 -0.078 0.000 0.974 352 V HN 0.771 nan 8.190 nan 0.000 0.480 353 K N 3.519 123.789 120.400 -0.217 0.000 2.334 353 K HA 0.359 4.675 4.320 -0.007 0.000 0.195 353 K C 0.109 176.729 176.600 0.034 0.000 1.045 353 K CA 0.361 56.565 56.287 -0.137 0.000 1.004 353 K CB 0.321 32.618 32.500 -0.337 0.000 0.837 353 K HN 0.635 nan 8.250 nan 0.000 0.510 354 M N -0.040 119.570 119.600 0.016 0.000 2.413 354 M HA 0.297 4.773 4.480 -0.007 0.000 0.287 354 M C -1.802 174.543 176.300 0.074 0.000 1.186 354 M CA -0.371 54.931 55.300 0.003 0.000 0.927 354 M CB 2.215 34.783 32.600 -0.053 0.000 1.715 354 M HN 0.019 nan 8.290 nan 0.000 0.478 355 S N 2.134 117.897 115.700 0.104 0.000 2.568 355 S HA 0.819 5.285 4.470 -0.007 0.000 0.293 355 S C -1.516 173.262 174.600 0.297 0.000 1.089 355 S CA -0.765 57.523 58.200 0.148 0.000 0.945 355 S CB 0.894 64.185 63.200 0.151 0.000 1.077 355 S HN 0.688 nan 8.310 nan 0.000 0.485 356 W N 1.645 122.941 121.300 -0.006 0.000 2.170 356 W HA 0.387 5.043 4.660 -0.007 0.000 0.336 356 W C 0.805 177.336 176.519 0.020 0.000 1.283 356 W CA -0.772 56.578 57.345 0.008 0.000 1.224 356 W CB 0.087 29.555 29.460 0.014 0.000 1.132 356 W HN 0.572 nan 8.180 nan 0.000 0.571 357 Q N 1.207 121.115 119.800 0.180 0.000 2.230 357 Q HA 0.237 4.573 4.340 -0.007 0.000 0.248 357 Q C 0.109 176.173 176.000 0.107 0.000 0.915 357 Q CA -0.264 55.603 55.803 0.107 0.000 0.900 357 Q CB 1.215 29.911 28.738 -0.069 0.000 1.229 357 Q HN 0.332 nan 8.270 nan 0.000 0.439 358 T N 2.985 117.611 114.554 0.120 0.000 2.937 358 T HA 0.049 4.395 4.350 -0.007 0.000 0.316 358 T C 0.359 175.051 174.700 -0.014 0.000 1.079 358 T CA -0.213 61.921 62.100 0.058 0.000 1.131 358 T CB 0.369 69.265 68.868 0.047 0.000 1.000 358 T HN 0.094 nan 8.240 nan 0.000 0.549 359 K N 2.917 123.229 120.400 -0.146 0.000 2.295 359 K HA 0.212 4.528 4.320 -0.007 0.000 0.270 359 K C 0.452 176.856 176.600 -0.327 0.000 1.011 359 K CA 0.013 56.069 56.287 -0.385 0.000 0.953 359 K CB 0.587 32.620 32.500 -0.779 0.000 0.956 359 K HN 0.677 nan 8.250 nan 0.000 0.477 360 E N 1.808 121.820 120.200 -0.313 0.000 4.120 360 E HA 0.087 4.433 4.350 -0.007 0.000 0.202 360 E C 0.217 176.737 176.600 -0.133 0.000 1.067 360 E CA -0.032 56.257 56.400 -0.184 0.000 1.424 360 E CB 0.152 29.779 29.700 -0.121 0.000 1.164 360 E HN 0.524 nan 8.360 nan 0.000 0.439 361 Y N 0.332 120.547 120.300 -0.143 0.000 2.193 361 Y HA -0.321 4.225 4.550 -0.007 0.000 0.285 361 Y C 2.479 178.298 175.900 -0.135 0.000 1.166 361 Y CA 1.043 59.040 58.100 -0.173 0.000 1.181 361 Y CB -0.154 38.201 38.460 -0.175 0.000 0.976 361 Y HN 0.292 nan 8.280 nan 0.000 0.520 362 N N 0.403 119.136 118.700 0.057 0.000 2.192 362 N HA -0.163 4.573 4.740 -0.007 0.000 0.188 362 N C 1.302 176.805 175.510 -0.012 0.000 1.013 362 N CA 1.570 54.633 53.050 0.022 0.000 0.863 362 N CB -0.253 38.240 38.487 0.011 0.000 0.990 362 N HN 0.116 nan 8.380 nan 0.000 0.430 363 V N -0.523 119.349 119.914 -0.069 0.000 2.521 363 V HA -0.032 4.084 4.120 -0.007 0.000 0.239 363 V C 2.208 178.210 176.094 -0.153 0.000 1.053 363 V CA 1.117 63.346 62.300 -0.117 0.000 1.073 363 V CB -0.219 31.487 31.823 -0.194 0.000 0.746 363 V HN 0.373 nan 8.190 nan 0.000 0.476 364 V N -1.084 118.676 119.914 -0.256 0.000 2.970 364 V HA 0.081 4.197 4.120 -0.007 0.000 0.260 364 V C 1.107 177.252 176.094 0.086 0.000 1.100 364 V CA 0.837 63.012 62.300 -0.208 0.000 1.122 364 V CB -0.746 30.696 31.823 -0.634 0.000 0.721 364 V HN 0.395 nan 8.190 nan 0.000 0.483 365 R N 0.915 121.439 120.500 0.040 0.000 2.732 365 R HA 0.524 4.860 4.340 -0.007 0.000 0.278 365 R C -0.192 176.147 176.300 0.066 0.000 0.976 365 R CA -0.318 55.807 56.100 0.042 0.000 0.963 365 R CB 0.921 31.078 30.300 -0.239 0.000 1.150 365 R HN 0.241 nan 8.270 nan 0.000 0.478 366 N N 1.405 120.181 118.700 0.127 0.000 2.170 366 N HA 0.037 4.773 4.740 -0.007 0.000 0.222 366 N C -0.896 174.692 175.510 0.130 0.000 1.218 366 N CA -0.010 53.106 53.050 0.109 0.000 0.889 366 N CB 0.453 38.997 38.487 0.095 0.000 1.083 366 N HN 0.631 nan 8.380 nan 0.000 0.520 367 N N -0.893 117.932 118.700 0.208 0.000 2.708 367 N HA 0.190 4.926 4.740 -0.007 0.000 0.257 367 N C 0.279 175.954 175.510 0.275 0.000 1.373 367 N CA -0.376 52.789 53.050 0.193 0.000 0.843 367 N CB 1.941 40.509 38.487 0.135 0.000 1.503 367 N HN -0.201 nan 8.380 nan 0.000 0.504 368 V N 0.000 120.019 119.914 0.174 0.000 2.409 368 V HA 0.000 4.116 4.120 -0.007 0.000 0.244 368 V CA 0.000 62.408 62.300 0.180 0.000 1.235 368 V CB 0.000 31.898 31.823 0.125 0.000 1.184 368 V HN 0.000 nan 8.190 nan 0.000 0.556